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 3fdh_1_A DATA FIRST_RESID 39 DATA SEQUENCE SVASRFILAD VITSTAFSNA SGDINTYASS YIEYEVGVDN QLYYAEVREN DATA SEQUENCE EPSSSSTFNN SWNGIYSSLK NARIIIDQCG EGGRDHGNDV TRGXAEVXAA DATA SEQUENCE YNCALIADFF GDAPCSQAAX XXXXXXXXXX TPKXDTQQEI YTQIISYLDD DATA SEQUENCE AIANLQKEDL ADVTEQDFLY AGDADKWLKF AYGLKARYTX RLINRSSNKS DATA SEQUENCE ADYEKVLDYV SKSFTSADDQ AAFDIYDSNN INPFYGFYNS RAGFGASTSL DATA SEQUENCE GTKLLAYNDP RANRAFFTPI VDKKRSQVAA NDPSLVPAPN GSPDQSTSKY DATA SEQUENCE GISAFVYAKT APTLLXSYHE LXFLKAEALC RLNRDAEDAL KEAVVAGLLN DATA SEQUENCE AENSISIAIK ELGSGLNTNS SEVITETSAG KYFDDVVKAK YAANPLQETX DATA SEQUENCE IQKYLAXWGA SGEATETYND FRRXKGLNEN FITLTNPNNS SKFPLRYPYG DATA SEQUENCE NSDTAANPEV KAAYGNGDYV YSEPVWWAGG SR 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.630 174.600 0.050 0.000 1.055 39 S CA 0.000 58.222 58.200 0.036 0.000 1.107 39 S CB 0.000 63.219 63.200 0.032 0.000 0.593 40 V N 2.314 122.270 119.914 0.069 0.000 3.040 40 V HA 1.039 5.159 4.120 -0.001 0.000 0.312 40 V C 0.400 176.575 176.094 0.135 0.000 1.115 40 V CA -0.625 61.747 62.300 0.119 0.000 0.998 40 V CB 1.276 33.181 31.823 0.136 0.000 1.042 40 V HN 1.450 nan 8.190 nan 0.000 0.433 41 A N 2.037 124.984 122.820 0.211 0.000 2.540 41 A HA 0.393 4.713 4.320 -0.001 0.000 0.239 41 A C 1.438 179.010 177.584 -0.020 0.000 1.061 41 A CA 0.683 52.761 52.037 0.069 0.000 0.758 41 A CB -0.028 18.972 19.000 -0.001 0.000 0.991 41 A HN 1.318 nan 8.150 nan 0.000 0.502 42 S N 1.206 116.857 115.700 -0.083 0.000 2.387 42 S HA -0.248 4.222 4.470 -0.001 0.000 0.230 42 S C 2.154 176.660 174.600 -0.157 0.000 1.035 42 S CA 1.807 59.950 58.200 -0.095 0.000 1.014 42 S CB -0.390 62.747 63.200 -0.105 0.000 0.836 42 S HN 0.875 nan 8.310 nan 0.000 0.466 43 R N 0.348 120.666 120.500 -0.303 0.000 2.096 43 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 43 R C 1.529 177.638 176.300 -0.319 0.000 1.127 43 R CA 1.623 57.492 56.100 -0.386 0.000 0.968 43 R CB -0.884 29.092 30.300 -0.540 0.000 0.861 43 R HN 0.366 nan 8.270 nan 0.000 0.440 44 F N 1.652 121.573 119.950 -0.048 0.000 2.259 44 F HA 0.096 4.623 4.527 -0.001 0.000 0.298 44 F C 2.257 178.051 175.800 -0.011 0.000 1.088 44 F CA 0.259 58.243 58.000 -0.026 0.000 1.358 44 F CB -0.367 38.628 39.000 -0.008 0.000 1.040 44 F HN -0.102 nan 8.300 nan 0.000 0.505 45 I N -0.749 119.896 120.570 0.124 0.000 2.353 45 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 45 I C 2.364 178.507 176.117 0.044 0.000 1.119 45 I CA 0.755 62.101 61.300 0.078 0.000 1.417 45 I CB -0.446 37.578 38.000 0.040 0.000 1.078 45 I HN 0.095 nan 8.210 nan 0.000 0.421 46 L N 1.343 122.560 121.223 -0.011 0.000 2.083 46 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 46 L C 2.587 179.463 176.870 0.011 0.000 1.083 46 L CA 1.941 56.764 54.840 -0.029 0.000 0.752 46 L CB -0.677 41.319 42.059 -0.104 0.000 0.899 46 L HN 0.188 nan 8.230 nan 0.000 0.433 47 A N -0.862 121.952 122.820 -0.009 0.000 1.908 47 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 47 A C 2.097 179.838 177.584 0.261 0.000 1.181 47 A CA 2.090 54.129 52.037 0.003 0.000 0.627 47 A CB -0.974 18.033 19.000 0.011 0.000 0.818 47 A HN 0.588 nan 8.150 nan 0.000 0.445 48 D N -1.112 119.400 120.400 0.186 0.000 2.149 48 D HA -0.078 4.562 4.640 -0.001 0.000 0.201 48 D C 1.760 178.132 176.300 0.121 0.000 0.972 48 D CA 1.198 55.297 54.000 0.166 0.000 0.835 48 D CB 0.047 40.920 40.800 0.122 0.000 0.966 48 D HN 0.127 nan 8.370 nan 0.000 0.476 49 V N 0.563 120.533 119.914 0.093 0.000 2.343 49 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 49 V C 2.380 178.512 176.094 0.064 0.000 1.051 49 V CA 1.263 63.600 62.300 0.063 0.000 1.036 49 V CB -0.361 31.485 31.823 0.038 0.000 0.654 49 V HN 0.334 nan 8.190 nan 0.000 0.451 50 I N -0.315 120.323 120.570 0.113 0.000 2.252 50 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 50 I C 2.529 178.589 176.117 -0.095 0.000 1.102 50 I CA 1.716 63.080 61.300 0.106 0.000 1.385 50 I CB -0.649 37.517 38.000 0.276 0.000 1.064 50 I HN 0.301 nan 8.210 nan 0.000 0.414 51 T N 0.085 114.648 114.554 0.014 0.000 2.708 51 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 51 T C 2.141 176.733 174.700 -0.180 0.000 1.037 51 T CA 1.879 63.856 62.100 -0.205 0.000 1.146 51 T CB -0.188 68.750 68.868 0.118 0.000 0.865 51 T HN 0.262 nan 8.240 nan 0.000 0.435 52 S N 0.995 116.685 115.700 -0.017 0.000 2.368 52 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 52 S C 2.391 177.004 174.600 0.023 0.000 1.030 52 S CA 1.425 59.653 58.200 0.047 0.000 0.999 52 S CB -0.635 62.604 63.200 0.065 0.000 0.844 52 S HN 0.539 nan 8.310 nan 0.000 0.459 53 T N 2.151 116.684 114.554 -0.035 0.000 2.746 53 T HA 0.004 4.354 4.350 -0.001 0.000 0.267 53 T C 2.077 176.722 174.700 -0.091 0.000 1.039 53 T CA 1.220 63.294 62.100 -0.044 0.000 1.142 53 T CB -0.390 68.436 68.868 -0.070 0.000 0.866 53 T HN 0.457 nan 8.240 nan 0.000 0.444 54 A N 0.862 123.550 122.820 -0.220 0.000 1.835 54 A HA 0.131 4.450 4.320 -0.001 0.000 0.213 54 A C 2.014 179.576 177.584 -0.036 0.000 1.210 54 A CA 0.955 52.860 52.037 -0.220 0.000 0.605 54 A CB -1.057 17.590 19.000 -0.588 0.000 0.860 54 A HN 0.422 nan 8.150 nan 0.000 0.447 55 F N 1.047 120.897 119.950 -0.167 0.000 2.102 55 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 55 F C 2.440 178.285 175.800 0.074 0.000 1.105 55 F CA 2.168 60.192 58.000 0.040 0.000 1.239 55 F CB 0.079 39.127 39.000 0.079 0.000 0.991 55 F HN 0.203 nan 8.300 nan 0.000 0.474 56 S N -0.426 115.389 115.700 0.193 0.000 2.499 56 S HA 0.029 4.499 4.470 -0.001 0.000 0.225 56 S C 1.434 176.089 174.600 0.092 0.000 1.050 56 S CA 0.347 58.635 58.200 0.147 0.000 0.928 56 S CB -0.084 63.258 63.200 0.238 0.000 0.803 56 S HN 0.325 nan 8.310 nan 0.000 0.506 57 N N 2.420 121.171 118.700 0.085 0.000 2.240 57 N HA 0.216 4.955 4.740 -0.001 0.000 0.187 57 N C 1.838 177.394 175.510 0.076 0.000 1.042 57 N CA 1.316 54.419 53.050 0.087 0.000 0.861 57 N CB -0.893 37.652 38.487 0.097 0.000 1.026 57 N HN 0.323 nan 8.380 nan 0.000 0.441 58 A N -0.272 122.616 122.820 0.112 0.000 1.897 58 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 58 A C 1.985 179.624 177.584 0.090 0.000 1.181 58 A CA 1.703 53.834 52.037 0.156 0.000 0.620 58 A CB -0.392 18.752 19.000 0.239 0.000 0.821 58 A HN 0.286 nan 8.150 nan 0.000 0.443 59 S N -1.456 114.275 115.700 0.052 0.000 2.749 59 S HA 0.441 4.911 4.470 -0.001 0.000 0.246 59 S C 0.948 175.541 174.600 -0.012 0.000 1.023 59 S CA 0.382 58.609 58.200 0.045 0.000 1.012 59 S CB -0.453 62.782 63.200 0.059 0.000 0.942 59 S HN 0.703 nan 8.310 nan 0.000 0.531 60 G N 1.121 109.906 108.800 -0.024 0.000 2.928 60 G HA2 0.162 4.122 3.960 -0.001 0.000 0.163 60 G HA3 0.162 4.122 3.960 -0.001 0.000 0.163 60 G C 0.377 175.318 174.900 0.068 0.000 1.573 60 G CA 0.167 45.250 45.100 -0.027 0.000 1.084 60 G HN 0.343 nan 8.290 nan 0.000 0.569 61 D N -0.128 120.352 120.400 0.134 0.000 2.182 61 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 61 D C 2.558 179.054 176.300 0.327 0.000 0.986 61 D CA 0.405 54.558 54.000 0.254 0.000 0.847 61 D CB -0.036 40.938 40.800 0.290 0.000 0.942 61 D HN 0.090 nan 8.370 nan 0.000 0.467 62 I N 1.076 121.755 120.570 0.182 0.000 2.208 62 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 62 I C 2.105 178.265 176.117 0.072 0.000 1.097 62 I CA 1.173 62.488 61.300 0.026 0.000 1.363 62 I CB -1.099 36.669 38.000 -0.387 0.000 1.051 62 I HN 0.030 nan 8.210 nan 0.000 0.413 63 N N 0.254 119.004 118.700 0.084 0.000 2.216 63 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 63 N C 1.733 177.348 175.510 0.175 0.000 1.017 63 N CA 1.672 54.803 53.050 0.135 0.000 0.861 63 N CB 0.041 38.614 38.487 0.143 0.000 0.986 63 N HN 0.194 nan 8.380 nan 0.000 0.428 64 T N -0.560 114.085 114.554 0.152 0.000 2.684 64 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 64 T C 1.246 175.929 174.700 -0.028 0.000 1.036 64 T CA 1.455 63.582 62.100 0.045 0.000 1.148 64 T CB -0.492 68.181 68.868 -0.324 0.000 0.863 64 T HN 0.272 nan 8.240 nan 0.000 0.436 65 Y N 1.288 121.493 120.300 -0.158 0.000 2.220 65 Y HA 0.149 4.699 4.550 -0.001 0.000 0.291 65 Y C 2.715 178.219 175.900 -0.660 0.000 1.129 65 Y CA 0.337 58.174 58.100 -0.438 0.000 1.161 65 Y CB -0.951 37.283 38.460 -0.378 0.000 0.997 65 Y HN 0.178 nan 8.280 nan 0.000 0.522 66 A N -0.403 122.321 122.820 -0.160 0.000 1.917 66 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 66 A C 2.434 179.997 177.584 -0.034 0.000 1.182 66 A CA 2.220 54.183 52.037 -0.123 0.000 0.633 66 A CB -1.112 17.948 19.000 0.099 0.000 0.819 66 A HN 0.420 nan 8.150 nan 0.000 0.448 67 S N -0.528 115.193 115.700 0.035 0.000 2.387 67 S HA -0.182 4.288 4.470 -0.001 0.000 0.230 67 S C 2.321 176.938 174.600 0.028 0.000 1.035 67 S CA 1.646 59.900 58.200 0.092 0.000 1.014 67 S CB -0.383 62.858 63.200 0.069 0.000 0.836 67 S HN 0.765 nan 8.310 nan 0.000 0.466 68 S N 0.061 115.739 115.700 -0.036 0.000 2.362 68 S HA -0.066 4.404 4.470 -0.001 0.000 0.221 68 S C 1.752 176.416 174.600 0.108 0.000 1.032 68 S CA 0.736 58.937 58.200 0.002 0.000 0.973 68 S CB -0.474 62.679 63.200 -0.078 0.000 0.849 68 S HN 0.498 nan 8.310 nan 0.000 0.465 69 Y N 2.007 122.322 120.300 0.024 0.000 2.165 69 Y HA -0.008 4.542 4.550 -0.000 0.000 0.286 69 Y C 1.927 177.881 175.900 0.090 0.000 1.155 69 Y CA 0.617 58.744 58.100 0.044 0.000 1.164 69 Y CB -0.866 37.560 38.460 -0.056 0.000 0.978 69 Y HN 0.454 nan 8.280 nan 0.000 0.513 70 I N -2.141 118.523 120.570 0.157 0.000 3.891 70 I HA 0.242 4.411 4.170 -0.001 0.000 0.331 70 I C 0.056 176.136 176.117 -0.061 0.000 1.406 70 I CA -0.952 60.320 61.300 -0.046 0.000 1.139 70 I CB -0.885 37.079 38.000 -0.061 0.000 1.056 70 I HN 0.074 nan 8.210 nan 0.000 0.399 71 E N -0.559 119.645 120.200 0.006 0.000 2.637 71 E HA -0.285 4.065 4.350 -0.001 0.000 0.265 71 E C 0.134 176.791 176.600 0.095 0.000 1.073 71 E CA 0.441 56.869 56.400 0.047 0.000 0.778 71 E CB -1.790 27.930 29.700 0.033 0.000 1.362 71 E HN 0.533 nan 8.360 nan 0.000 0.413 72 Y N 0.066 120.358 120.300 -0.014 0.000 2.395 72 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 72 Y C 1.305 177.161 175.900 -0.072 0.000 1.123 72 Y CA 0.970 58.980 58.100 -0.150 0.000 1.227 72 Y CB 0.460 38.897 38.460 -0.037 0.000 1.012 72 Y HN 0.078 nan 8.280 nan 0.000 0.552 73 E N -1.390 118.876 120.200 0.110 0.000 2.433 73 E HA 0.462 4.811 4.350 -0.001 0.000 0.278 73 E C -1.398 175.240 176.600 0.064 0.000 0.976 73 E CA -0.816 55.593 56.400 0.016 0.000 0.793 73 E CB 2.665 32.114 29.700 -0.419 0.000 1.311 73 E HN -0.337 nan 8.360 nan 0.000 0.460 74 V N 0.511 120.499 119.914 0.124 0.000 2.448 74 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 74 V C 0.443 176.672 176.094 0.226 0.000 1.025 74 V CA -0.858 61.509 62.300 0.112 0.000 0.859 74 V CB 1.667 33.489 31.823 -0.000 0.000 0.988 74 V HN 0.723 nan 8.190 nan 0.000 0.431 75 G N 2.438 111.333 108.800 0.159 0.000 2.358 75 G HA2 0.419 4.378 3.960 -0.001 0.000 0.273 75 G HA3 0.419 4.378 3.960 -0.001 0.000 0.273 75 G C 0.653 175.633 174.900 0.134 0.000 1.215 75 G CA 0.323 45.504 45.100 0.136 0.000 0.910 75 G HN 1.066 nan 8.290 nan 0.000 0.467 76 V N -0.469 119.552 119.914 0.179 0.000 3.604 76 V HA 0.370 4.490 4.120 -0.001 0.000 0.277 76 V C 0.083 176.266 176.094 0.148 0.000 1.399 76 V CA 0.416 62.843 62.300 0.213 0.000 1.034 76 V CB 0.393 32.361 31.823 0.241 0.000 0.824 76 V HN 0.508 nan 8.190 nan 0.000 0.439 77 D N -0.239 120.217 120.400 0.094 0.000 2.756 77 D HA 0.408 5.048 4.640 -0.001 0.000 0.226 77 D C 0.219 176.538 176.300 0.032 0.000 1.186 77 D CA -0.028 53.970 54.000 -0.003 0.000 0.845 77 D CB 1.751 42.518 40.800 -0.055 0.000 1.610 77 D HN 0.093 nan 8.370 nan 0.000 0.465 78 N N 1.250 119.967 118.700 0.029 0.000 1.175 78 N HA -0.310 4.429 4.740 -0.001 0.000 0.114 78 N C 0.989 176.654 175.510 0.259 0.000 0.804 78 N CA 1.808 54.944 53.050 0.145 0.000 0.858 78 N CB -0.607 37.920 38.487 0.066 0.000 1.032 78 N HN 0.704 nan 8.380 nan 0.000 0.617 79 Q N -0.106 119.827 119.800 0.223 0.000 2.077 79 Q HA -0.105 4.234 4.340 -0.001 0.000 0.206 79 Q C 1.873 177.952 176.000 0.132 0.000 0.989 79 Q CA 1.661 57.609 55.803 0.241 0.000 0.853 79 Q CB -0.145 28.707 28.738 0.191 0.000 0.907 79 Q HN 0.478 nan 8.270 nan 0.000 0.418 80 L N -0.291 120.916 121.223 -0.027 0.000 2.191 80 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 80 L C 2.199 179.022 176.870 -0.077 0.000 1.103 80 L CA 1.540 56.254 54.840 -0.210 0.000 0.769 80 L CB -0.923 40.981 42.059 -0.258 0.000 0.908 80 L HN 0.373 nan 8.230 nan 0.000 0.438 81 Y N -0.217 120.002 120.300 -0.134 0.000 2.200 81 Y HA -0.275 4.275 4.550 -0.000 0.000 0.290 81 Y C 2.467 178.204 175.900 -0.271 0.000 1.137 81 Y CA 1.597 59.553 58.100 -0.239 0.000 1.163 81 Y CB -0.488 37.737 38.460 -0.392 0.000 0.988 81 Y HN 0.081 nan 8.280 nan 0.000 0.518 82 Y N -0.088 120.203 120.300 -0.015 0.000 2.352 82 Y HA -0.040 4.510 4.550 -0.001 0.000 0.292 82 Y C 2.583 178.460 175.900 -0.039 0.000 1.136 82 Y CA 0.889 58.956 58.100 -0.055 0.000 1.227 82 Y CB -0.951 37.563 38.460 0.091 0.000 0.991 82 Y HN 0.271 nan 8.280 nan 0.000 0.545 83 A N -0.098 122.786 122.820 0.106 0.000 1.897 83 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 83 A C 2.094 179.744 177.584 0.110 0.000 1.181 83 A CA 1.670 53.816 52.037 0.182 0.000 0.620 83 A CB -0.547 18.558 19.000 0.174 0.000 0.821 83 A HN 0.340 nan 8.150 nan 0.000 0.443 84 E N 0.189 120.359 120.200 -0.050 0.000 2.085 84 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 84 E C 1.685 178.217 176.600 -0.114 0.000 0.994 84 E CA 1.922 58.279 56.400 -0.072 0.000 0.801 84 E CB -0.297 29.316 29.700 -0.146 0.000 0.743 84 E HN 0.561 nan 8.360 nan 0.000 0.453 85 V N -2.469 117.293 119.914 -0.253 0.000 3.649 85 V HA 0.267 4.387 4.120 -0.001 0.000 0.275 85 V C 0.043 176.095 176.094 -0.070 0.000 1.281 85 V CA 0.074 62.249 62.300 -0.209 0.000 1.143 85 V CB -0.297 31.302 31.823 -0.374 0.000 0.892 85 V HN 0.149 nan 8.190 nan 0.000 0.441 86 R N 0.629 121.125 120.500 -0.006 0.000 3.336 86 R HA -0.177 4.163 4.340 -0.001 0.000 0.260 86 R C -0.376 175.970 176.300 0.076 0.000 1.032 86 R CA 1.115 57.252 56.100 0.062 0.000 0.693 86 R CB -2.638 27.661 30.300 -0.002 0.000 1.134 86 R HN 0.868 nan 8.270 nan 0.000 0.433 87 E N 1.109 121.381 120.200 0.120 0.000 2.070 87 E HA 0.256 4.606 4.350 -0.001 0.000 0.261 87 E C 0.526 177.209 176.600 0.138 0.000 0.926 87 E CA -0.706 55.778 56.400 0.140 0.000 0.760 87 E CB 0.629 30.452 29.700 0.205 0.000 1.133 87 E HN 0.147 nan 8.360 nan 0.000 0.420 88 N N 1.884 120.655 118.700 0.119 0.000 1.922 88 N HA -0.317 4.423 4.740 -0.001 0.000 0.219 88 N C 1.421 176.994 175.510 0.105 0.000 0.931 88 N CA 2.121 55.230 53.050 0.099 0.000 3.603 88 N CB -0.776 37.734 38.487 0.039 0.000 0.737 88 N HN 0.512 nan 8.380 nan 0.000 0.353 89 E N 1.983 122.257 120.200 0.123 0.000 2.097 89 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 89 E C -1.101 175.550 176.600 0.086 0.000 1.000 89 E CA 2.253 58.721 56.400 0.114 0.000 0.804 89 E CB -0.739 29.088 29.700 0.212 0.000 0.740 89 E HN 0.502 nan 8.360 nan 0.000 0.454 90 P HA -0.006 nan 4.420 nan 0.000 0.233 90 P C 0.522 177.790 177.300 -0.053 0.000 1.167 90 P CA 1.360 64.521 63.100 0.101 0.000 0.770 90 P CB 0.190 31.953 31.700 0.104 0.000 0.837 91 S N -3.674 112.012 115.700 -0.023 0.000 2.603 91 S HA 0.181 4.651 4.470 -0.001 0.000 0.232 91 S C 0.749 175.442 174.600 0.155 0.000 1.016 91 S CA -0.318 57.848 58.200 -0.055 0.000 0.976 91 S CB -0.501 62.639 63.200 -0.101 0.000 0.921 91 S HN -0.040 nan 8.310 nan 0.000 0.516 92 S N 2.291 118.060 115.700 0.114 0.000 2.523 92 S HA 0.336 4.806 4.470 -0.001 0.000 0.275 92 S C 1.368 175.992 174.600 0.041 0.000 1.281 92 S CA 0.043 58.315 58.200 0.120 0.000 1.050 92 S CB 0.856 64.071 63.200 0.025 0.000 0.937 92 S HN 0.543 nan 8.310 nan 0.000 0.492 93 S N 3.937 119.577 115.700 -0.102 0.000 2.469 93 S HA -0.084 4.386 4.470 -0.001 0.000 0.238 93 S C 1.672 176.152 174.600 -0.201 0.000 0.998 93 S CA 1.221 59.205 58.200 -0.360 0.000 0.957 93 S CB -0.409 62.273 63.200 -0.864 0.000 0.764 93 S HN 0.624 nan 8.310 nan 0.000 0.514 94 S N 1.476 117.091 115.700 -0.141 0.000 2.436 94 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 94 S C 1.931 176.440 174.600 -0.152 0.000 1.014 94 S CA 1.177 59.306 58.200 -0.118 0.000 0.950 94 S CB -0.649 62.499 63.200 -0.086 0.000 0.784 94 S HN 0.709 nan 8.310 nan 0.000 0.504 95 T N 1.482 115.889 114.554 -0.246 0.000 2.684 95 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 95 T C 0.678 174.925 174.700 -0.755 0.000 1.036 95 T CA 1.226 62.992 62.100 -0.556 0.000 1.148 95 T CB -0.289 68.102 68.868 -0.794 0.000 0.863 95 T HN 0.414 nan 8.240 nan 0.000 0.436 96 F N 0.825 120.732 119.950 -0.071 0.000 2.708 96 F HA 0.417 4.943 4.527 -0.001 0.000 0.300 96 F C 1.496 177.401 175.800 0.176 0.000 1.118 96 F CA -1.101 56.941 58.000 0.069 0.000 1.307 96 F CB -0.544 38.614 39.000 0.263 0.000 0.986 96 F HN -0.019 nan 8.300 nan 0.000 0.522 97 N N 1.110 119.902 118.700 0.152 0.000 2.069 97 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 97 N C 1.743 177.408 175.510 0.259 0.000 1.031 97 N CA 1.721 54.859 53.050 0.147 0.000 0.852 97 N CB -0.053 38.452 38.487 0.031 0.000 1.018 97 N HN 0.047 nan 8.380 nan 0.000 0.423 98 N N -0.249 118.569 118.700 0.197 0.000 2.084 98 N HA -0.065 4.675 4.740 -0.001 0.000 0.190 98 N C 1.713 177.377 175.510 0.256 0.000 1.030 98 N CA 1.084 54.253 53.050 0.199 0.000 0.849 98 N CB -0.617 37.960 38.487 0.149 0.000 1.012 98 N HN 0.181 nan 8.380 nan 0.000 0.423 99 S N 0.553 116.441 115.700 0.314 0.000 2.356 99 S HA -0.129 4.341 4.470 -0.001 0.000 0.223 99 S C 1.561 176.381 174.600 0.366 0.000 1.032 99 S CA 0.688 59.088 58.200 0.333 0.000 1.005 99 S CB -0.321 63.128 63.200 0.415 0.000 0.867 99 S HN 0.536 nan 8.310 nan 0.000 0.449 100 W N 3.218 124.660 121.300 0.237 0.000 2.315 100 W HA -0.210 4.450 4.660 -0.000 0.000 0.323 100 W C 1.568 178.212 176.519 0.209 0.000 1.233 100 W CA 1.686 59.112 57.345 0.135 0.000 1.267 100 W CB -0.856 28.610 29.460 0.011 0.000 1.160 100 W HN 0.279 nan 8.180 nan 0.000 0.474 101 N N 0.421 119.346 118.700 0.375 0.000 2.149 101 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 101 N C 1.925 177.517 175.510 0.136 0.000 1.019 101 N CA 2.100 55.278 53.050 0.213 0.000 0.857 101 N CB -1.266 37.355 38.487 0.224 0.000 0.997 101 N HN 0.347 nan 8.380 nan 0.000 0.426 102 G N 0.885 109.775 108.800 0.149 0.000 2.408 102 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 102 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 102 G C 1.700 176.639 174.900 0.066 0.000 1.150 102 G CA 0.249 45.418 45.100 0.115 0.000 0.776 102 G HN 0.253 nan 8.290 nan 0.000 0.542 103 I N -0.763 119.824 120.570 0.028 0.000 2.202 103 I HA -0.130 4.040 4.170 -0.001 0.000 0.242 103 I C 2.415 178.428 176.117 -0.174 0.000 1.091 103 I CA 0.897 62.153 61.300 -0.074 0.000 1.368 103 I CB -0.220 37.707 38.000 -0.121 0.000 1.058 103 I HN 0.098 nan 8.210 nan 0.000 0.410 104 Y N 0.045 120.225 120.300 -0.199 0.000 2.224 104 Y HA -0.259 4.290 4.550 -0.001 0.000 0.289 104 Y C 3.003 178.839 175.900 -0.106 0.000 1.146 104 Y CA 1.797 59.768 58.100 -0.215 0.000 1.182 104 Y CB -0.572 37.681 38.460 -0.346 0.000 0.983 104 Y HN 0.115 nan 8.280 nan 0.000 0.524 105 S N -0.864 114.885 115.700 0.082 0.000 2.368 105 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 105 S C 2.271 176.893 174.600 0.036 0.000 1.030 105 S CA 1.781 60.017 58.200 0.059 0.000 0.999 105 S CB -0.466 62.773 63.200 0.065 0.000 0.844 105 S HN 0.440 nan 8.310 nan 0.000 0.459 106 S N 1.373 117.087 115.700 0.023 0.000 2.402 106 S HA -0.004 4.465 4.470 -0.001 0.000 0.229 106 S C 1.679 176.272 174.600 -0.012 0.000 1.021 106 S CA 1.081 59.289 58.200 0.014 0.000 0.974 106 S CB -0.485 62.727 63.200 0.020 0.000 0.800 106 S HN 0.486 nan 8.310 nan 0.000 0.484 107 L N 2.314 123.516 121.223 -0.035 0.000 2.027 107 L HA 0.035 4.374 4.340 -0.001 0.000 0.206 107 L C 2.144 178.999 176.870 -0.026 0.000 1.074 107 L CA 1.848 56.653 54.840 -0.059 0.000 0.745 107 L CB -0.632 41.367 42.059 -0.099 0.000 0.898 107 L HN 0.132 nan 8.230 nan 0.000 0.433 108 K N -0.699 119.707 120.400 0.010 0.000 2.032 108 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 108 K C 1.914 178.518 176.600 0.008 0.000 1.048 108 K CA 1.709 58.009 56.287 0.022 0.000 0.927 108 K CB -0.115 32.406 32.500 0.036 0.000 0.712 108 K HN 0.393 nan 8.250 nan 0.000 0.441 109 N N 0.732 119.437 118.700 0.007 0.000 2.120 109 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 109 N C 1.679 177.180 175.510 -0.015 0.000 1.024 109 N CA 1.400 54.454 53.050 0.007 0.000 0.852 109 N CB -0.461 38.038 38.487 0.019 0.000 1.003 109 N HN 0.316 nan 8.380 nan 0.000 0.424 110 A N 1.325 124.123 122.820 -0.037 0.000 1.940 110 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 110 A C 2.244 179.778 177.584 -0.084 0.000 1.176 110 A CA 1.233 53.222 52.037 -0.079 0.000 0.631 110 A CB -0.388 18.536 19.000 -0.127 0.000 0.814 110 A HN 0.241 nan 8.150 nan 0.000 0.446 111 R N -0.810 119.655 120.500 -0.058 0.000 2.115 111 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 111 R C 1.887 178.186 176.300 -0.003 0.000 1.100 111 R CA 1.196 57.283 56.100 -0.020 0.000 0.980 111 R CB -0.355 29.957 30.300 0.019 0.000 0.875 111 R HN 0.570 nan 8.270 nan 0.000 0.445 112 I N 0.544 121.111 120.570 -0.005 0.000 2.252 112 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 112 I C 2.109 178.221 176.117 -0.007 0.000 1.102 112 I CA 1.303 62.605 61.300 0.003 0.000 1.385 112 I CB -0.134 37.871 38.000 0.009 0.000 1.064 112 I HN 0.124 nan 8.210 nan 0.000 0.414 113 I N 0.635 121.191 120.570 -0.024 0.000 2.226 113 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 113 I C 2.427 178.521 176.117 -0.039 0.000 1.100 113 I CA 1.628 62.904 61.300 -0.041 0.000 1.374 113 I CB -0.254 37.706 38.000 -0.067 0.000 1.057 113 I HN 0.157 nan 8.210 nan 0.000 0.413 114 I N 0.551 121.100 120.570 -0.035 0.000 2.226 114 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 114 I C 2.009 178.128 176.117 0.003 0.000 1.100 114 I CA 1.338 62.627 61.300 -0.017 0.000 1.374 114 I CB -0.463 37.541 38.000 0.007 0.000 1.057 114 I HN 0.230 nan 8.210 nan 0.000 0.413 115 D N 0.509 120.914 120.400 0.009 0.000 2.103 115 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 115 D C 2.246 178.555 176.300 0.015 0.000 0.978 115 D CA 1.096 55.105 54.000 0.015 0.000 0.829 115 D CB -0.282 40.529 40.800 0.018 0.000 0.981 115 D HN 0.369 nan 8.370 nan 0.000 0.464 116 Q N -0.539 119.266 119.800 0.008 0.000 2.226 116 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 116 Q C 1.690 177.698 176.000 0.013 0.000 0.975 116 Q CA 0.754 56.564 55.803 0.013 0.000 0.866 116 Q CB 0.016 28.755 28.738 0.002 0.000 0.915 116 Q HN 0.293 nan 8.270 nan 0.000 0.440 117 C N 0.058 119.356 119.300 -0.003 0.000 2.697 117 C HA 0.223 4.683 4.460 -0.001 0.000 0.267 117 C C 1.334 176.335 174.990 0.017 0.000 1.278 117 C CA -0.576 58.435 59.018 -0.012 0.000 1.708 117 C CB -1.018 26.695 27.740 -0.045 0.000 1.860 117 C HN 0.427 nan 8.230 nan 0.000 0.589 118 G N 0.365 109.181 108.800 0.027 0.000 2.588 118 G HA2 0.494 4.453 3.960 -0.001 0.000 0.281 118 G HA3 0.494 4.453 3.960 -0.001 0.000 0.281 118 G C -0.142 174.788 174.900 0.050 0.000 1.236 118 G CA 0.179 45.297 45.100 0.031 0.000 0.969 118 G HN 0.499 nan 8.290 nan 0.000 0.504 119 E N -1.353 118.863 120.200 0.027 0.000 2.376 119 E HA 0.448 4.798 4.350 -0.001 0.000 0.266 119 E C 1.316 177.908 176.600 -0.013 0.000 1.009 119 E CA 0.475 56.878 56.400 0.004 0.000 0.902 119 E CB 0.080 29.772 29.700 -0.013 0.000 0.972 119 E HN 2.331 nan 8.360 nan 0.000 0.439 120 G N 1.393 110.162 108.800 -0.053 0.000 2.241 120 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.244 120 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.244 120 G C 0.963 175.863 174.900 0.001 0.000 0.998 120 G CA 0.482 45.553 45.100 -0.049 0.000 0.621 120 G HN 1.701 nan 8.290 nan 0.000 0.519 121 G N -0.041 108.789 108.800 0.050 0.000 2.503 121 G HA2 0.530 4.490 3.960 -0.001 0.000 0.257 121 G HA3 0.530 4.490 3.960 -0.001 0.000 0.257 121 G C 0.983 175.990 174.900 0.178 0.000 1.214 121 G CA 0.394 45.545 45.100 0.085 0.000 0.839 121 G HN 0.941 nan 8.290 nan 0.000 0.559 122 R N 0.040 120.610 120.500 0.117 0.000 2.193 122 R HA -0.032 4.308 4.340 -0.001 0.000 0.229 122 R C -0.033 176.303 176.300 0.061 0.000 1.110 122 R CA 1.525 57.697 56.100 0.120 0.000 0.988 122 R CB 0.152 30.488 30.300 0.059 0.000 0.871 122 R HN 0.318 nan 8.270 nan 0.000 0.458 123 D N 1.555 121.965 120.400 0.016 0.000 2.463 123 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 123 D C -0.232 175.988 176.300 -0.134 0.000 1.174 123 D CA -0.240 53.697 54.000 -0.104 0.000 0.829 123 D CB -0.195 40.556 40.800 -0.083 0.000 0.993 123 D HN 0.426 nan 8.370 nan 0.000 0.497 124 H N -0.160 118.894 119.070 -0.027 0.000 3.115 124 H HA 0.149 4.705 4.556 -0.001 0.000 0.324 124 H C 1.230 176.540 175.328 -0.030 0.000 1.007 124 H CA 1.316 57.349 56.048 -0.026 0.000 1.385 124 H CB 0.459 30.210 29.762 -0.018 0.000 1.351 124 H HN 0.237 nan 8.280 nan 0.000 0.592 125 G N 3.325 112.126 108.800 0.002 0.000 2.194 125 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.236 125 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.236 125 G C 0.136 174.991 174.900 -0.075 0.000 0.987 125 G CA 0.048 45.124 45.100 -0.040 0.000 0.635 125 G HN 0.715 nan 8.290 nan 0.000 0.520 126 N N 1.658 120.302 118.700 -0.093 0.000 3.229 126 N HA 0.231 4.971 4.740 -0.001 0.000 0.275 126 N C 0.227 175.682 175.510 -0.091 0.000 1.225 126 N CA -0.128 52.859 53.050 -0.105 0.000 1.119 126 N CB 0.696 39.103 38.487 -0.132 0.000 1.392 126 N HN 0.262 nan 8.380 nan 0.000 0.520 127 D N 0.080 120.436 120.400 -0.073 0.000 2.183 127 D HA -0.065 4.575 4.640 -0.001 0.000 0.203 127 D C 1.879 178.124 176.300 -0.092 0.000 0.969 127 D CA 0.774 54.735 54.000 -0.065 0.000 0.842 127 D CB 0.605 41.380 40.800 -0.041 0.000 0.957 127 D HN 0.141 nan 8.370 nan 0.000 0.484 128 V N 1.059 120.910 119.914 -0.106 0.000 2.358 128 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 128 V C 2.497 178.456 176.094 -0.226 0.000 1.047 128 V CA 1.661 63.876 62.300 -0.141 0.000 1.035 128 V CB -0.622 31.133 31.823 -0.114 0.000 0.658 128 V HN 0.189 nan 8.190 nan 0.000 0.452 129 T N -0.568 113.860 114.554 -0.210 0.000 2.788 129 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 129 T C 2.047 176.604 174.700 -0.238 0.000 1.044 129 T CA 1.624 63.575 62.100 -0.249 0.000 1.139 129 T CB -0.236 68.511 68.868 -0.202 0.000 0.867 129 T HN 0.364 nan 8.240 nan 0.000 0.454 130 R N 0.725 121.121 120.500 -0.173 0.000 2.075 130 R HA 0.012 4.352 4.340 -0.001 0.000 0.232 130 R C 1.538 177.748 176.300 -0.151 0.000 1.126 130 R CA 0.967 56.987 56.100 -0.133 0.000 0.963 130 R CB -0.591 29.660 30.300 -0.082 0.000 0.858 130 R HN 0.403 nan 8.270 nan 0.000 0.435 134 E N 0.353 120.445 120.200 -0.182 0.000 2.106 134 E HA 0.055 4.405 4.350 -0.001 0.000 0.192 134 E C 0.724 177.228 176.600 -0.159 0.000 0.984 134 E CA 1.119 57.398 56.400 -0.202 0.000 0.806 134 E CB -0.023 29.657 29.700 -0.034 0.000 0.750 134 E HN 0.457 nan 8.360 nan 0.000 0.458 138 A N -0.751 121.975 122.820 -0.156 0.000 1.902 138 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 138 A C 1.929 179.518 177.584 0.008 0.000 1.181 138 A CA 2.064 54.104 52.037 0.005 0.000 0.623 138 A CB -0.844 18.205 19.000 0.082 0.000 0.818 138 A HN 1.014 nan 8.150 nan 0.000 0.443 139 Y N 1.188 121.491 120.300 0.004 0.000 2.181 139 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 139 Y C 2.342 178.267 175.900 0.041 0.000 1.146 139 Y CA 2.091 60.251 58.100 0.099 0.000 1.164 139 Y CB -0.099 38.444 38.460 0.139 0.000 0.982 139 Y HN 0.346 nan 8.280 nan 0.000 0.515 140 N N -1.098 117.713 118.700 0.186 0.000 2.270 140 N HA -0.169 4.571 4.740 -0.001 0.000 0.181 140 N C 1.822 177.288 175.510 -0.073 0.000 1.016 140 N CA 1.373 54.462 53.050 0.064 0.000 0.870 140 N CB -0.548 37.942 38.487 0.005 0.000 0.979 140 N HN 0.357 nan 8.380 nan 0.000 0.431 141 C N 1.028 120.263 119.300 -0.108 0.000 2.425 141 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 141 C C 2.916 177.780 174.990 -0.210 0.000 1.280 141 C CA 0.615 59.537 59.018 -0.160 0.000 1.744 141 C CB -1.082 26.584 27.740 -0.123 0.000 1.989 141 C HN 0.455 nan 8.230 nan 0.000 0.491 142 A N 0.279 122.929 122.820 -0.283 0.000 1.898 142 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 142 A C 2.088 179.667 177.584 -0.008 0.000 1.181 142 A CA 1.311 53.140 52.037 -0.348 0.000 0.620 142 A CB -0.560 18.136 19.000 -0.506 0.000 0.819 142 A HN 0.599 nan 8.150 nan 0.000 0.442 143 L N -0.555 120.696 121.223 0.047 0.000 2.083 143 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 143 L C 2.466 179.525 176.870 0.315 0.000 1.083 143 L CA 1.153 56.129 54.840 0.228 0.000 0.752 143 L CB -0.488 41.656 42.059 0.141 0.000 0.899 143 L HN 0.391 nan 8.230 nan 0.000 0.433 144 I N -0.270 120.393 120.570 0.154 0.000 2.142 144 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 144 I C 2.798 179.130 176.117 0.360 0.000 1.078 144 I CA 1.315 62.753 61.300 0.231 0.000 1.343 144 I CB -0.440 37.484 38.000 -0.127 0.000 1.046 144 I HN 0.202 nan 8.210 nan 0.000 0.405 145 A N 0.347 123.290 122.820 0.206 0.000 1.902 145 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 145 A C 1.941 179.717 177.584 0.320 0.000 1.181 145 A CA 2.030 54.224 52.037 0.262 0.000 0.623 145 A CB -0.579 18.539 19.000 0.195 0.000 0.818 145 A HN 0.357 nan 8.150 nan 0.000 0.443 146 D N -1.164 119.445 120.400 0.349 0.000 2.144 146 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 146 D C 1.455 177.607 176.300 -0.247 0.000 0.978 146 D CA 1.143 55.310 54.000 0.277 0.000 0.833 146 D CB -0.275 40.692 40.800 0.279 0.000 0.961 146 D HN 0.509 nan 8.370 nan 0.000 0.470 147 F N -1.280 118.607 119.950 -0.104 0.000 2.446 147 F HA 0.141 4.668 4.527 -0.000 0.000 0.292 147 F C 1.674 177.071 175.800 -0.673 0.000 1.096 147 F CA 0.379 58.027 58.000 -0.587 0.000 1.438 147 F CB 0.014 38.404 39.000 -1.018 0.000 1.107 147 F HN -0.133 nan 8.300 nan 0.000 0.546 148 F N -0.785 119.270 119.950 0.175 0.000 2.720 148 F HA 0.466 4.993 4.527 -0.001 0.000 0.301 148 F C 1.591 177.464 175.800 0.122 0.000 1.103 148 F CA 0.364 58.451 58.000 0.146 0.000 1.291 148 F CB -0.255 39.025 39.000 0.466 0.000 1.086 148 F HN 0.042 nan 8.300 nan 0.000 0.592 149 G N 0.422 109.379 108.800 0.261 0.000 2.498 149 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.251 149 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.251 149 G C -0.855 174.237 174.900 0.319 0.000 1.170 149 G CA -0.368 44.855 45.100 0.206 0.000 0.944 149 G HN 0.099 nan 8.290 nan 0.000 0.567 150 D N 2.107 122.692 120.400 0.309 0.000 2.443 150 D HA 0.600 5.240 4.640 -0.001 0.000 0.239 150 D C 0.690 177.235 176.300 0.408 0.000 1.136 150 D CA 1.751 55.914 54.000 0.271 0.000 0.879 150 D CB 1.171 42.087 40.800 0.193 0.000 1.195 150 D HN 1.540 nan 8.370 nan 0.000 0.443 151 A N 2.485 125.483 122.820 0.298 0.000 2.569 151 A HA 0.527 4.847 4.320 -0.001 0.000 0.292 151 A C -2.927 174.795 177.584 0.231 0.000 1.032 151 A CA -1.252 51.001 52.037 0.359 0.000 0.669 151 A CB 0.771 20.121 19.000 0.583 0.000 1.290 151 A HN 0.299 nan 8.150 nan 0.000 0.422 152 P HA 0.420 nan 4.420 nan 0.000 0.268 152 P C 0.164 177.590 177.300 0.211 0.000 1.205 152 P CA 0.068 63.249 63.100 0.135 0.000 0.771 152 P CB 0.952 32.669 31.700 0.028 0.000 0.858 153 C N 1.219 120.598 119.300 0.131 0.000 3.343 153 C HA -0.039 4.420 4.460 -0.001 0.000 0.357 153 C C 2.653 177.687 174.990 0.074 0.000 1.965 153 C CA 1.123 60.211 59.018 0.117 0.000 1.798 153 C CB -0.710 27.067 27.740 0.062 0.000 2.074 153 C HN 0.594 nan 8.230 nan 0.000 0.575 154 S N 0.587 116.309 115.700 0.037 0.000 2.419 154 S HA -0.205 4.264 4.470 -0.001 0.000 0.235 154 S C 1.304 175.916 174.600 0.019 0.000 1.019 154 S CA 2.018 60.227 58.200 0.015 0.000 0.982 154 S CB -0.579 62.615 63.200 -0.010 0.000 0.789 154 S HN 0.848 nan 8.310 nan 0.000 0.490 155 Q N 0.269 120.083 119.800 0.022 0.000 2.281 155 Q HA 0.476 4.815 4.340 -0.001 0.000 0.215 155 Q C 0.356 176.364 176.000 0.012 0.000 0.867 155 Q CA 0.173 55.983 55.803 0.012 0.000 0.940 155 Q CB 0.732 29.470 28.738 0.000 0.000 1.111 155 Q HN 0.668 nan 8.270 nan 0.000 0.513 156 A N 1.164 124.003 122.820 0.033 0.000 2.331 156 A HA 0.687 5.007 4.320 -0.001 0.000 0.283 156 A C 0.197 177.813 177.584 0.053 0.000 1.142 156 A CA 0.469 52.520 52.037 0.024 0.000 0.812 156 A CB 0.219 19.249 19.000 0.050 0.000 1.074 156 A HN 0.334 nan 8.150 nan 0.000 0.497 170 P HA 0.234 nan 4.420 nan 0.000 0.266 170 P C 0.371 177.657 177.300 -0.024 0.000 1.195 170 P CA -0.430 62.654 63.100 -0.027 0.000 0.768 170 P CB 0.684 32.364 31.700 -0.033 0.000 0.838 174 T N -1.818 112.715 114.554 -0.035 0.000 2.860 174 T HA 0.141 4.491 4.350 -0.001 0.000 0.299 174 T C 1.110 175.769 174.700 -0.069 0.000 1.045 174 T CA -0.250 61.805 62.100 -0.075 0.000 1.071 174 T CB 1.420 70.172 68.868 -0.192 0.000 0.985 174 T HN 0.392 nan 8.240 nan 0.000 0.537 175 Q N 0.049 119.818 119.800 -0.052 0.000 2.170 175 Q HA -0.216 4.123 4.340 -0.001 0.000 0.203 175 Q C 2.301 178.300 176.000 -0.001 0.000 0.976 175 Q CA 1.570 57.416 55.803 0.072 0.000 0.858 175 Q CB -0.113 28.743 28.738 0.197 0.000 0.907 175 Q HN 0.918 nan 8.270 nan 0.000 0.433 176 Q N 0.204 119.741 119.800 -0.438 0.000 2.079 176 Q HA -0.200 4.140 4.340 -0.001 0.000 0.200 176 Q C 1.548 177.428 176.000 -0.200 0.000 0.974 176 Q CA 1.512 56.957 55.803 -0.597 0.000 0.840 176 Q CB 0.100 28.097 28.738 -1.235 0.000 0.898 176 Q HN 0.446 nan 8.270 nan 0.000 0.430 177 E N 0.170 120.264 120.200 -0.176 0.000 2.110 177 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 177 E C 1.973 178.541 176.600 -0.054 0.000 0.988 177 E CA 1.186 57.529 56.400 -0.096 0.000 0.804 177 E CB -0.038 29.612 29.700 -0.085 0.000 0.745 177 E HN 0.455 nan 8.360 nan 0.000 0.458 178 I N -0.143 120.411 120.570 -0.026 0.000 2.252 178 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 178 I C 1.903 177.954 176.117 -0.110 0.000 1.102 178 I CA 1.041 62.312 61.300 -0.049 0.000 1.385 178 I CB -0.227 37.761 38.000 -0.020 0.000 1.064 178 I HN 0.109 nan 8.210 nan 0.000 0.414 179 Y N 1.187 121.465 120.300 -0.037 0.000 2.274 179 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 179 Y C 2.847 178.720 175.900 -0.045 0.000 1.145 179 Y CA 1.807 59.887 58.100 -0.033 0.000 1.203 179 Y CB -0.632 37.863 38.460 0.059 0.000 0.984 179 Y HN 0.111 nan 8.280 nan 0.000 0.533 180 T N -0.369 114.218 114.554 0.056 0.000 2.788 180 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 180 T C 1.711 176.370 174.700 -0.069 0.000 1.044 180 T CA 1.624 63.726 62.100 0.003 0.000 1.139 180 T CB -0.202 68.651 68.868 -0.025 0.000 0.867 180 T HN 0.441 nan 8.240 nan 0.000 0.454 181 Q N 0.034 119.765 119.800 -0.115 0.000 2.172 181 Q HA 0.073 4.412 4.340 -0.001 0.000 0.200 181 Q C 2.291 178.177 176.000 -0.190 0.000 0.964 181 Q CA 0.938 56.615 55.803 -0.211 0.000 0.855 181 Q CB -0.264 28.360 28.738 -0.189 0.000 0.918 181 Q HN 0.512 nan 8.270 nan 0.000 0.444 182 I N 0.508 120.992 120.570 -0.143 0.000 2.142 182 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 182 I C 1.977 178.072 176.117 -0.037 0.000 1.078 182 I CA 0.845 62.064 61.300 -0.136 0.000 1.343 182 I CB -0.208 37.497 38.000 -0.492 0.000 1.046 182 I HN 0.232 nan 8.210 nan 0.000 0.405 183 I N 0.058 120.614 120.570 -0.024 0.000 2.315 183 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 183 I C 2.755 178.864 176.117 -0.014 0.000 1.117 183 I CA 1.375 62.688 61.300 0.020 0.000 1.404 183 I CB -1.339 36.695 38.000 0.057 0.000 1.071 183 I HN 0.229 nan 8.210 nan 0.000 0.419 184 S N 0.220 115.882 115.700 -0.063 0.000 2.368 184 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 184 S C 2.195 176.749 174.600 -0.076 0.000 1.029 184 S CA 1.125 59.262 58.200 -0.105 0.000 0.988 184 S CB -0.290 62.794 63.200 -0.193 0.000 0.838 184 S HN 0.325 nan 8.310 nan 0.000 0.462 185 Y N 1.766 122.033 120.300 -0.055 0.000 2.224 185 Y HA 0.015 4.565 4.550 -0.001 0.000 0.289 185 Y C 2.147 178.010 175.900 -0.062 0.000 1.146 185 Y CA 0.921 58.988 58.100 -0.055 0.000 1.182 185 Y CB -0.533 37.893 38.460 -0.057 0.000 0.983 185 Y HN 0.252 nan 8.280 nan 0.000 0.524 186 L N -0.738 120.539 121.223 0.089 0.000 2.109 186 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 186 L C 1.925 178.747 176.870 -0.079 0.000 1.086 186 L CA 1.184 56.012 54.840 -0.020 0.000 0.760 186 L CB -0.436 41.589 42.059 -0.056 0.000 0.910 186 L HN 0.111 nan 8.230 nan 0.000 0.437 187 D N 0.011 120.377 120.400 -0.057 0.000 2.117 187 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 187 D C 1.747 178.025 176.300 -0.037 0.000 0.982 187 D CA 1.094 55.056 54.000 -0.063 0.000 0.828 187 D CB -0.140 40.638 40.800 -0.036 0.000 0.967 187 D HN 0.255 nan 8.370 nan 0.000 0.464 188 D N 0.668 121.064 120.400 -0.006 0.000 2.097 188 D HA -0.100 4.540 4.640 -0.001 0.000 0.195 188 D C 2.059 178.358 176.300 -0.002 0.000 0.989 188 D CA 1.337 55.343 54.000 0.010 0.000 0.827 188 D CB -0.386 40.447 40.800 0.055 0.000 0.966 188 D HN 0.117 nan 8.370 nan 0.000 0.456 189 A N 0.890 123.709 122.820 -0.002 0.000 1.892 189 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 189 A C 2.404 179.963 177.584 -0.042 0.000 1.188 189 A CA 1.206 53.227 52.037 -0.027 0.000 0.631 189 A CB -0.909 18.076 19.000 -0.024 0.000 0.822 189 A HN 0.234 nan 8.150 nan 0.000 0.447 190 I N -0.451 120.071 120.570 -0.080 0.000 2.335 190 I HA -0.313 3.856 4.170 -0.001 0.000 0.251 190 I C 2.864 178.969 176.117 -0.021 0.000 1.129 190 I CA 1.085 62.329 61.300 -0.094 0.000 1.402 190 I CB -0.230 37.649 38.000 -0.202 0.000 1.069 190 I HN 0.400 nan 8.210 nan 0.000 0.424 191 A N 0.578 123.388 122.820 -0.016 0.000 1.874 191 A HA -0.123 4.196 4.320 -0.001 0.000 0.214 191 A C 2.078 179.660 177.584 -0.002 0.000 1.189 191 A CA 1.285 53.322 52.037 0.001 0.000 0.615 191 A CB -0.492 18.509 19.000 0.001 0.000 0.830 191 A HN 0.339 nan 8.150 nan 0.000 0.443 192 N N 0.242 118.933 118.700 -0.014 0.000 2.244 192 N HA -0.042 4.697 4.740 -0.001 0.000 0.183 192 N C 1.510 177.001 175.510 -0.032 0.000 1.016 192 N CA 0.943 53.978 53.050 -0.025 0.000 0.866 192 N CB -0.400 38.065 38.487 -0.037 0.000 0.980 192 N HN 0.464 nan 8.380 nan 0.000 0.430 193 L N 0.855 122.063 121.223 -0.025 0.000 2.456 193 L HA -0.079 4.260 4.340 -0.001 0.000 0.224 193 L C 1.472 178.347 176.870 0.008 0.000 1.148 193 L CA 0.764 55.594 54.840 -0.016 0.000 0.825 193 L CB -0.105 41.969 42.059 0.026 0.000 0.937 193 L HN 0.124 nan 8.230 nan 0.000 0.450 194 Q N -0.788 119.019 119.800 0.012 0.000 2.280 194 Q HA 0.076 4.416 4.340 -0.001 0.000 0.201 194 Q C 0.566 176.572 176.000 0.010 0.000 0.890 194 Q CA 0.077 55.893 55.803 0.022 0.000 0.947 194 Q CB 0.586 29.344 28.738 0.034 0.000 1.081 194 Q HN 0.480 nan 8.270 nan 0.000 0.502 195 K N 0.286 120.684 120.400 -0.004 0.000 2.660 195 K HA 0.305 4.624 4.320 -0.001 0.000 0.262 195 K C 0.194 176.784 176.600 -0.017 0.000 0.981 195 K CA -0.495 55.786 56.287 -0.009 0.000 1.532 195 K CB 0.641 33.133 32.500 -0.014 0.000 2.490 195 K HN -0.114 nan 8.250 nan 0.000 0.886 196 E N 0.703 120.887 120.200 -0.026 0.000 2.445 196 E HA 0.321 4.671 4.350 -0.001 0.000 0.273 196 E C -1.315 175.254 176.600 -0.052 0.000 0.961 196 E CA -0.662 55.718 56.400 -0.034 0.000 0.807 196 E CB 1.712 31.396 29.700 -0.026 0.000 1.362 196 E HN 0.319 nan 8.360 nan 0.000 0.453 197 D N 0.324 120.689 120.400 -0.059 0.000 2.340 197 D HA 0.369 5.008 4.640 -0.001 0.000 0.240 197 D C 0.766 177.022 176.300 -0.074 0.000 1.001 197 D CA -0.550 53.402 54.000 -0.079 0.000 0.888 197 D CB 1.987 42.730 40.800 -0.094 0.000 1.310 197 D HN 0.212 nan 8.370 nan 0.000 0.474 198 L N 0.210 121.377 121.223 -0.093 0.000 2.200 198 L HA 0.289 4.629 4.340 -0.001 0.000 0.200 198 L C 0.922 177.738 176.870 -0.090 0.000 1.072 198 L CA 0.435 55.221 54.840 -0.090 0.000 0.787 198 L CB 0.030 42.018 42.059 -0.118 0.000 0.957 198 L HN 0.309 nan 8.230 nan 0.000 0.459 199 A N 0.076 122.828 122.820 -0.114 0.000 2.290 199 A HA 0.231 4.550 4.320 -0.001 0.000 0.310 199 A C -0.877 176.634 177.584 -0.122 0.000 1.202 199 A CA -0.457 51.509 52.037 -0.118 0.000 0.837 199 A CB 0.482 19.392 19.000 -0.151 0.000 1.139 199 A HN 0.115 nan 8.150 nan 0.000 0.509 200 D N 2.345 122.685 120.400 -0.100 0.000 2.382 200 D HA 0.069 4.709 4.640 -0.001 0.000 0.259 200 D C 0.651 176.878 176.300 -0.122 0.000 1.224 200 D CA 0.388 54.335 54.000 -0.088 0.000 0.894 200 D CB 1.247 42.014 40.800 -0.055 0.000 1.127 200 D HN 0.165 nan 8.370 nan 0.000 0.487 201 V N 3.873 123.712 119.914 -0.124 0.000 3.649 201 V HA -0.088 4.032 4.120 -0.001 0.000 0.275 201 V C 1.793 177.819 176.094 -0.113 0.000 1.281 201 V CA 0.948 63.154 62.300 -0.157 0.000 1.143 201 V CB -0.294 31.429 31.823 -0.167 0.000 0.892 201 V HN 0.691 nan 8.190 nan 0.000 0.441 202 T N 0.816 115.332 114.554 -0.063 0.000 2.620 202 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 202 T C 1.664 176.344 174.700 -0.033 0.000 1.044 202 T CA 2.162 64.250 62.100 -0.020 0.000 1.161 202 T CB -0.216 68.652 68.868 0.001 0.000 0.862 202 T HN 0.509 nan 8.240 nan 0.000 0.438 203 E N 0.694 120.867 120.200 -0.045 0.000 2.347 203 E HA -0.019 4.330 4.350 -0.001 0.000 0.196 203 E C 2.129 178.637 176.600 -0.154 0.000 1.008 203 E CA 0.702 57.088 56.400 -0.024 0.000 0.852 203 E CB -0.103 29.616 29.700 0.031 0.000 0.783 203 E HN 0.520 nan 8.360 nan 0.000 0.505 204 Q N 0.188 119.829 119.800 -0.264 0.000 2.396 204 Q HA 0.002 4.341 4.340 -0.001 0.000 0.209 204 Q C 0.232 175.827 176.000 -0.676 0.000 0.906 204 Q CA 0.328 55.822 55.803 -0.515 0.000 0.927 204 Q CB 0.332 28.885 28.738 -0.308 0.000 1.069 204 Q HN 0.002 nan 8.270 nan 0.000 0.523 205 D N -0.158 120.053 120.400 -0.316 0.000 2.470 205 D HA 0.004 4.643 4.640 -0.001 0.000 0.226 205 D C -0.360 175.948 176.300 0.012 0.000 1.196 205 D CA -0.215 53.755 54.000 -0.050 0.000 0.979 205 D CB -0.126 40.772 40.800 0.162 0.000 1.059 205 D HN -0.020 nan 8.370 nan 0.000 0.515 206 F N 2.173 122.221 119.950 0.163 0.000 2.771 206 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 206 F C 1.657 177.448 175.800 -0.016 0.000 1.177 206 F CA -0.007 58.033 58.000 0.067 0.000 1.450 206 F CB -0.230 38.874 39.000 0.172 0.000 1.114 206 F HN 0.352 nan 8.300 nan 0.000 0.587 207 L N -1.836 119.467 121.223 0.133 0.000 2.189 207 L HA 0.019 4.359 4.340 -0.001 0.000 0.199 207 L C 0.937 177.523 176.870 -0.473 0.000 1.074 207 L CA 1.667 56.330 54.840 -0.295 0.000 0.783 207 L CB -0.345 41.394 42.059 -0.533 0.000 0.955 207 L HN 0.046 nan 8.230 nan 0.000 0.460 208 Y N -1.044 119.276 120.300 0.033 0.000 2.626 208 Y HA 0.588 5.138 4.550 -0.001 0.000 0.248 208 Y C 1.081 177.050 175.900 0.114 0.000 1.147 208 Y CA -0.402 57.711 58.100 0.022 0.000 1.219 208 Y CB -0.187 38.239 38.460 -0.057 0.000 1.279 208 Y HN 0.103 nan 8.280 nan 0.000 0.541 209 A N 0.234 123.199 122.820 0.242 0.000 2.783 209 A HA -0.016 4.303 4.320 -0.001 0.000 0.292 209 A C 1.826 179.502 177.584 0.153 0.000 1.495 209 A CA 1.525 53.653 52.037 0.152 0.000 0.787 209 A CB -1.903 17.158 19.000 0.103 0.000 1.017 209 A HN 1.496 nan 8.150 nan 0.000 0.516 210 G N -1.475 107.458 108.800 0.222 0.000 2.176 210 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.253 210 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.253 210 G C -0.053 174.952 174.900 0.175 0.000 0.979 210 G CA 0.867 46.060 45.100 0.155 0.000 0.641 210 G HN 1.515 nan 8.290 nan 0.000 0.530 211 D N 1.092 121.636 120.400 0.240 0.000 2.383 211 D HA 0.568 5.207 4.640 -0.001 0.000 0.245 211 D C 1.591 178.033 176.300 0.237 0.000 1.263 211 D CA 0.594 54.695 54.000 0.168 0.000 0.936 211 D CB 0.553 41.409 40.800 0.093 0.000 1.053 211 D HN 0.427 nan 8.370 nan 0.000 0.507 212 A N 4.077 126.999 122.820 0.169 0.000 2.015 212 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 212 A C 1.726 179.407 177.584 0.162 0.000 1.163 212 A CA 0.954 53.096 52.037 0.175 0.000 0.646 212 A CB 0.050 19.091 19.000 0.068 0.000 0.806 212 A HN 0.474 nan 8.150 nan 0.000 0.448 213 D N -0.109 120.344 120.400 0.088 0.000 2.183 213 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 213 D C 1.859 178.171 176.300 0.020 0.000 0.969 213 D CA 1.074 55.111 54.000 0.061 0.000 0.842 213 D CB -0.162 40.659 40.800 0.035 0.000 0.957 213 D HN 0.479 nan 8.370 nan 0.000 0.484 214 K N -0.434 119.897 120.400 -0.116 0.000 2.103 214 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 214 K C 2.122 178.468 176.600 -0.423 0.000 1.052 214 K CA 0.588 56.602 56.287 -0.455 0.000 0.945 214 K CB -0.099 31.798 32.500 -1.006 0.000 0.722 214 K HN 0.180 nan 8.250 nan 0.000 0.443 215 W N 1.172 122.339 121.300 -0.222 0.000 2.363 215 W HA -0.151 4.509 4.660 -0.001 0.000 0.296 215 W C 1.981 178.592 176.519 0.153 0.000 1.212 215 W CA 0.429 57.867 57.345 0.155 0.000 1.260 215 W CB -0.369 29.203 29.460 0.187 0.000 1.131 215 W HN 0.049 nan 8.180 nan 0.000 0.530 216 L N 1.063 122.460 121.223 0.291 0.000 2.056 216 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 216 L C 2.134 179.147 176.870 0.239 0.000 1.078 216 L CA 1.934 56.899 54.840 0.209 0.000 0.749 216 L CB -0.794 41.378 42.059 0.188 0.000 0.901 216 L HN -0.123 nan 8.230 nan 0.000 0.433 217 K N -1.530 119.001 120.400 0.218 0.000 2.057 217 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 217 K C 2.085 178.747 176.600 0.104 0.000 1.049 217 K CA 1.556 57.952 56.287 0.182 0.000 0.931 217 K CB -0.438 32.172 32.500 0.184 0.000 0.714 217 K HN 0.240 nan 8.250 nan 0.000 0.440 218 F N 1.952 121.961 119.950 0.098 0.000 2.102 218 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 218 F C 2.152 177.977 175.800 0.041 0.000 1.105 218 F CA 1.134 59.228 58.000 0.157 0.000 1.239 218 F CB -0.821 38.386 39.000 0.345 0.000 0.991 218 F HN -0.030 nan 8.300 nan 0.000 0.474 219 A N -0.606 122.216 122.820 0.003 0.000 1.908 219 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 219 A C 2.122 179.533 177.584 -0.287 0.000 1.181 219 A CA 1.789 53.695 52.037 -0.219 0.000 0.627 219 A CB -1.591 17.287 19.000 -0.204 0.000 0.818 219 A HN 0.491 nan 8.150 nan 0.000 0.445 220 Y N 0.113 120.334 120.300 -0.131 0.000 2.293 220 Y HA -0.011 4.538 4.550 -0.001 0.000 0.291 220 Y C 2.716 178.497 175.900 -0.198 0.000 1.137 220 Y CA 0.755 58.746 58.100 -0.181 0.000 1.202 220 Y CB -0.766 37.649 38.460 -0.075 0.000 0.990 220 Y HN 0.329 nan 8.280 nan 0.000 0.537 221 G N -0.393 108.342 108.800 -0.109 0.000 2.408 221 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 221 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 221 G C 1.650 176.454 174.900 -0.161 0.000 1.150 221 G CA 0.812 45.784 45.100 -0.214 0.000 0.776 221 G HN 0.357 nan 8.290 nan 0.000 0.542 222 L N -0.191 120.901 121.223 -0.218 0.000 2.109 222 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 222 L C 2.901 179.499 176.870 -0.453 0.000 1.086 222 L CA 0.874 55.444 54.840 -0.451 0.000 0.760 222 L CB -0.240 41.584 42.059 -0.391 0.000 0.910 222 L HN 0.155 nan 8.230 nan 0.000 0.437 223 K N 0.155 120.396 120.400 -0.265 0.000 2.147 223 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 223 K C 2.207 178.791 176.600 -0.027 0.000 1.049 223 K CA 1.338 57.476 56.287 -0.250 0.000 0.936 223 K CB -0.176 31.859 32.500 -0.776 0.000 0.722 223 K HN 0.294 nan 8.250 nan 0.000 0.446 224 A N 1.671 124.519 122.820 0.046 0.000 1.873 224 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 224 A C 2.117 179.729 177.584 0.047 0.000 1.186 224 A CA 1.353 53.502 52.037 0.188 0.000 0.616 224 A CB -0.486 18.602 19.000 0.146 0.000 0.823 224 A HN 0.243 nan 8.150 nan 0.000 0.442 225 R N -1.646 118.785 120.500 -0.115 0.000 2.091 225 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 225 R C 1.762 178.014 176.300 -0.081 0.000 1.136 225 R CA 2.183 58.181 56.100 -0.169 0.000 0.959 225 R CB -0.432 29.646 30.300 -0.369 0.000 0.856 225 R HN 0.557 nan 8.270 nan 0.000 0.437 226 Y N 0.617 120.946 120.300 0.048 0.000 2.420 226 Y HA 0.117 4.667 4.550 -0.001 0.000 0.292 226 Y C 1.423 177.333 175.900 0.017 0.000 1.119 226 Y CA 0.485 58.632 58.100 0.078 0.000 1.229 226 Y CB -0.678 37.916 38.460 0.223 0.000 1.026 226 Y HN -0.026 nan 8.280 nan 0.000 0.554 230 L N 1.442 122.474 121.223 -0.318 0.000 2.653 230 L HA 0.284 4.624 4.340 -0.001 0.000 0.231 230 L C 1.434 178.211 176.870 -0.155 0.000 1.153 230 L CA -0.085 54.622 54.840 -0.223 0.000 0.933 230 L CB 0.130 42.110 42.059 -0.132 0.000 1.175 230 L HN 0.164 nan 8.230 nan 0.000 0.473 231 I N 1.384 121.874 120.570 -0.134 0.000 2.248 231 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 231 I C 2.225 178.275 176.117 -0.112 0.000 1.107 231 I CA 1.470 62.708 61.300 -0.103 0.000 1.373 231 I CB -0.261 37.723 38.000 -0.026 0.000 1.055 231 I HN 0.326 nan 8.210 nan 0.000 0.418 232 N N 0.608 119.236 118.700 -0.120 0.000 2.272 232 N HA -0.187 4.552 4.740 -0.001 0.000 0.185 232 N C 1.542 176.943 175.510 -0.183 0.000 1.014 232 N CA 1.248 54.219 53.050 -0.132 0.000 0.870 232 N CB -0.059 38.349 38.487 -0.131 0.000 0.975 232 N HN 0.214 nan 8.380 nan 0.000 0.433 233 R N -0.185 120.172 120.500 -0.240 0.000 2.334 233 R HA 0.180 4.520 4.340 -0.001 0.000 0.216 233 R C 0.257 176.493 176.300 -0.105 0.000 0.905 233 R CA -0.061 55.880 56.100 -0.265 0.000 1.064 233 R CB -0.533 29.440 30.300 -0.544 0.000 1.046 233 R HN 0.071 nan 8.270 nan 0.000 0.508 234 S N 0.755 116.396 115.700 -0.098 0.000 2.576 234 S HA 0.054 4.524 4.470 -0.001 0.000 0.276 234 S C 1.262 175.829 174.600 -0.056 0.000 1.339 234 S CA -0.178 57.980 58.200 -0.070 0.000 1.039 234 S CB 0.898 64.026 63.200 -0.121 0.000 0.902 234 S HN 0.377 nan 8.310 nan 0.000 0.516 235 S N 2.810 118.490 115.700 -0.033 0.000 2.535 235 S HA 0.226 4.696 4.470 -0.001 0.000 0.214 235 S C 0.304 174.880 174.600 -0.040 0.000 0.980 235 S CA -0.343 57.843 58.200 -0.024 0.000 0.907 235 S CB -0.231 62.968 63.200 -0.001 0.000 0.790 235 S HN 0.677 nan 8.310 nan 0.000 0.510 236 N N 0.828 119.487 118.700 -0.069 0.000 2.827 236 N HA 0.266 5.006 4.740 -0.001 0.000 0.240 236 N C -0.084 175.325 175.510 -0.168 0.000 1.352 236 N CA -0.231 52.767 53.050 -0.087 0.000 0.760 236 N CB 1.045 39.496 38.487 -0.059 0.000 1.426 236 N HN 0.087 nan 8.380 nan 0.000 0.561 237 K N 0.029 120.294 120.400 -0.225 0.000 2.097 237 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 237 K C 1.414 177.598 176.600 -0.693 0.000 1.050 237 K CA 1.123 57.109 56.287 -0.501 0.000 0.938 237 K CB 0.235 32.483 32.500 -0.420 0.000 0.718 237 K HN 0.284 nan 8.250 nan 0.000 0.442 238 S N 1.125 116.665 115.700 -0.266 0.000 2.368 238 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 238 S C 2.151 176.700 174.600 -0.085 0.000 1.030 238 S CA 1.279 59.444 58.200 -0.058 0.000 0.999 238 S CB -0.216 63.007 63.200 0.037 0.000 0.844 238 S HN 0.429 nan 8.310 nan 0.000 0.459 239 A N 1.938 124.691 122.820 -0.111 0.000 1.933 239 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 239 A C 1.815 179.330 177.584 -0.116 0.000 1.175 239 A CA 1.717 53.703 52.037 -0.084 0.000 0.628 239 A CB -0.637 18.325 19.000 -0.064 0.000 0.814 239 A HN 0.339 nan 8.150 nan 0.000 0.444 240 D N -1.210 119.070 120.400 -0.201 0.000 2.117 240 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 240 D C 1.663 177.886 176.300 -0.128 0.000 0.982 240 D CA 1.266 55.152 54.000 -0.190 0.000 0.828 240 D CB -0.414 40.238 40.800 -0.247 0.000 0.967 240 D HN 0.564 nan 8.370 nan 0.000 0.464 241 Y N 1.492 121.773 120.300 -0.032 0.000 2.224 241 Y HA -0.077 4.473 4.550 -0.001 0.000 0.289 241 Y C 2.336 178.197 175.900 -0.064 0.000 1.146 241 Y CA 0.552 58.632 58.100 -0.034 0.000 1.182 241 Y CB -0.460 37.989 38.460 -0.019 0.000 0.983 241 Y HN -0.025 nan 8.280 nan 0.000 0.524 242 E N 0.530 120.763 120.200 0.055 0.000 2.106 242 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 242 E C 1.973 178.491 176.600 -0.137 0.000 0.984 242 E CA 0.894 57.278 56.400 -0.026 0.000 0.806 242 E CB -0.177 29.503 29.700 -0.033 0.000 0.750 242 E HN 0.498 nan 8.360 nan 0.000 0.458 243 K N 0.392 120.671 120.400 -0.201 0.000 2.057 243 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 243 K C 2.246 178.472 176.600 -0.623 0.000 1.050 243 K CA 0.949 56.938 56.287 -0.497 0.000 0.935 243 K CB -0.097 32.163 32.500 -0.400 0.000 0.715 243 K HN -0.078 nan 8.250 nan 0.000 0.439 244 V N 1.950 121.740 119.914 -0.206 0.000 2.287 244 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 244 V C 2.197 178.265 176.094 -0.043 0.000 1.053 244 V CA 1.681 63.971 62.300 -0.017 0.000 1.027 244 V CB -0.433 31.445 31.823 0.092 0.000 0.646 244 V HN 0.296 nan 8.190 nan 0.000 0.447 245 L N 0.003 121.189 121.223 -0.061 0.000 2.083 245 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 245 L C 2.378 179.199 176.870 -0.081 0.000 1.083 245 L CA 2.033 56.843 54.840 -0.050 0.000 0.752 245 L CB -0.671 41.366 42.059 -0.038 0.000 0.899 245 L HN 0.431 nan 8.230 nan 0.000 0.433 246 D N -0.717 119.584 120.400 -0.166 0.000 2.097 246 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 246 D C 2.092 178.337 176.300 -0.091 0.000 0.984 246 D CA 1.460 55.359 54.000 -0.169 0.000 0.826 246 D CB -0.012 40.637 40.800 -0.250 0.000 0.973 246 D HN 0.179 nan 8.370 nan 0.000 0.460 247 Y N 0.256 120.540 120.300 -0.026 0.000 2.181 247 Y HA -0.086 4.464 4.550 -0.001 0.000 0.288 247 Y C 2.639 178.509 175.900 -0.050 0.000 1.146 247 Y CA 0.334 58.437 58.100 0.004 0.000 1.164 247 Y CB -1.097 37.436 38.460 0.121 0.000 0.982 247 Y HN -0.070 nan 8.280 nan 0.000 0.515 248 V N 0.160 120.137 119.914 0.104 0.000 2.392 248 V HA -0.294 3.826 4.120 -0.001 0.000 0.249 248 V C 2.421 178.513 176.094 -0.004 0.000 1.059 248 V CA 2.164 64.480 62.300 0.028 0.000 1.051 248 V CB -1.158 30.672 31.823 0.010 0.000 0.658 248 V HN 0.592 nan 8.190 nan 0.000 0.455 249 S N -0.172 115.511 115.700 -0.029 0.000 2.447 249 S HA -0.156 4.313 4.470 -0.001 0.000 0.233 249 S C 1.613 176.167 174.600 -0.076 0.000 1.006 249 S CA 1.098 59.272 58.200 -0.044 0.000 0.957 249 S CB -0.345 62.820 63.200 -0.058 0.000 0.773 249 S HN 0.683 nan 8.310 nan 0.000 0.507 250 K N 0.674 120.988 120.400 -0.143 0.000 2.372 250 K HA 0.348 4.668 4.320 -0.001 0.000 0.200 250 K C 0.709 177.252 176.600 -0.095 0.000 1.022 250 K CA -0.113 56.024 56.287 -0.250 0.000 1.125 250 K CB 0.507 32.538 32.500 -0.782 0.000 0.855 250 K HN 0.306 nan 8.250 nan 0.000 0.524 251 S N -0.166 115.509 115.700 -0.040 0.000 2.702 251 S HA 0.405 4.875 4.470 -0.001 0.000 0.272 251 S C -0.620 174.005 174.600 0.041 0.000 1.068 251 S CA -0.835 57.317 58.200 -0.080 0.000 0.964 251 S CB 0.229 63.277 63.200 -0.253 0.000 1.307 251 S HN 0.025 nan 8.310 nan 0.000 0.567 252 F N 2.071 122.114 119.950 0.155 0.000 2.623 252 F HA 0.158 4.685 4.527 -0.001 0.000 0.383 252 F C 1.972 177.867 175.800 0.158 0.000 1.077 252 F CA 0.276 58.364 58.000 0.148 0.000 1.268 252 F CB -0.279 38.862 39.000 0.236 0.000 1.053 252 F HN 0.641 nan 8.300 nan 0.000 0.571 253 T N -2.303 112.377 114.554 0.209 0.000 3.037 253 T HA 0.316 4.666 4.350 -0.001 0.000 0.251 253 T C 0.412 174.993 174.700 -0.198 0.000 1.079 253 T CA 0.542 62.686 62.100 0.073 0.000 1.067 253 T CB -0.152 68.727 68.868 0.019 0.000 0.948 253 T HN 0.683 nan 8.240 nan 0.000 0.496 254 S N -0.951 114.454 115.700 -0.493 0.000 2.655 254 S HA 0.701 5.170 4.470 -0.001 0.000 0.266 254 S C 1.067 175.154 174.600 -0.853 0.000 1.149 254 S CA -0.377 57.191 58.200 -1.052 0.000 0.818 254 S CB 0.783 63.692 63.200 -0.485 0.000 1.130 254 S HN 0.323 nan 8.310 nan 0.000 0.476 255 A N 0.491 122.911 122.820 -0.667 0.000 2.070 255 A HA -0.003 4.317 4.320 -0.001 0.000 0.220 255 A C 1.412 178.853 177.584 -0.237 0.000 1.159 255 A CA 1.864 53.745 52.037 -0.260 0.000 0.656 255 A CB -1.100 17.848 19.000 -0.086 0.000 0.800 255 A HN 0.775 nan 8.150 nan 0.000 0.453 256 D N 0.020 120.283 120.400 -0.228 0.000 2.310 256 D HA -0.071 4.568 4.640 -0.001 0.000 0.212 256 D C 0.620 176.835 176.300 -0.142 0.000 0.965 256 D CA 0.907 54.814 54.000 -0.155 0.000 0.879 256 D CB -0.126 40.603 40.800 -0.120 0.000 0.921 256 D HN 0.369 nan 8.370 nan 0.000 0.510 257 D N 0.207 120.493 120.400 -0.190 0.000 2.367 257 D HA -0.021 4.619 4.640 -0.001 0.000 0.207 257 D C 0.990 177.052 176.300 -0.397 0.000 1.034 257 D CA 0.057 53.978 54.000 -0.131 0.000 0.861 257 D CB 0.128 40.958 40.800 0.049 0.000 0.943 257 D HN 0.415 nan 8.370 nan 0.000 0.515 258 Q N 0.265 119.662 119.800 -0.672 0.000 2.454 258 Q HA 0.311 4.650 4.340 -0.001 0.000 0.247 258 Q C -0.274 175.258 176.000 -0.781 0.000 1.028 258 Q CA -0.301 54.765 55.803 -1.229 0.000 0.910 258 Q CB 0.897 29.205 28.738 -0.716 0.000 1.276 258 Q HN -0.074 nan 8.270 nan 0.000 0.489 259 A N 1.599 123.896 122.820 -0.872 0.000 2.671 259 A HA 0.532 4.852 4.320 -0.001 0.000 0.306 259 A C -0.410 176.786 177.584 -0.646 0.000 1.473 259 A CA 0.012 51.491 52.037 -0.930 0.000 1.155 259 A CB -0.651 17.451 19.000 -1.495 0.000 1.123 259 A HN 0.729 nan 8.150 nan 0.000 0.545 260 A N 2.158 124.636 122.820 -0.570 0.000 2.343 260 A HA 0.653 4.973 4.320 -0.001 0.000 0.316 260 A C -0.860 176.565 177.584 -0.265 0.000 1.104 260 A CA -0.474 51.368 52.037 -0.324 0.000 0.768 260 A CB 0.562 19.408 19.000 -0.256 0.000 1.213 260 A HN 0.962 nan 8.150 nan 0.000 0.456 261 F N 2.916 122.686 119.950 -0.299 0.000 2.335 261 F HA 0.450 4.977 4.527 -0.000 0.000 0.365 261 F C -0.058 175.524 175.800 -0.363 0.000 1.122 261 F CA -0.525 57.301 58.000 -0.290 0.000 1.151 261 F CB 0.862 39.737 39.000 -0.208 0.000 1.282 261 F HN 0.518 nan 8.300 nan 0.000 0.513 262 D N 6.605 126.624 120.400 -0.635 0.000 3.010 262 D HA 0.146 4.786 4.640 -0.001 0.000 0.347 262 D C 0.533 176.464 176.300 -0.615 0.000 1.340 262 D CA 0.081 53.771 54.000 -0.518 0.000 0.858 262 D CB -0.150 40.479 40.800 -0.285 0.000 1.111 262 D HN 0.607 nan 8.370 nan 0.000 0.482 263 I N -2.464 117.494 120.570 -1.020 0.000 4.009 263 I HA 0.353 4.523 4.170 -0.001 0.000 0.331 263 I C -0.605 175.193 176.117 -0.532 0.000 1.462 263 I CA -0.562 60.282 61.300 -0.760 0.000 1.117 263 I CB -0.175 37.265 38.000 -0.933 0.000 1.091 263 I HN -0.252 nan 8.210 nan 0.000 0.410 264 Y N 3.400 123.551 120.300 -0.249 0.000 2.397 264 Y HA 0.397 4.947 4.550 -0.001 0.000 0.335 264 Y C 0.357 176.189 175.900 -0.113 0.000 1.213 264 Y CA -0.665 57.360 58.100 -0.125 0.000 1.391 264 Y CB 0.303 38.738 38.460 -0.041 0.000 1.293 264 Y HN 0.453 nan 8.280 nan 0.000 0.557 265 D N -2.637 117.821 120.400 0.097 0.000 2.812 265 D HA 0.298 4.938 4.640 -0.001 0.000 0.318 265 D C 0.384 176.684 176.300 -0.001 0.000 1.234 265 D CA -0.647 53.363 54.000 0.017 0.000 0.989 265 D CB 0.299 41.090 40.800 -0.014 0.000 1.442 265 D HN 0.196 nan 8.370 nan 0.000 0.537 266 S N -0.808 114.885 115.700 -0.013 0.000 2.407 266 S HA -0.182 4.288 4.470 -0.001 0.000 0.235 266 S C 0.888 175.488 174.600 0.001 0.000 1.036 266 S CA 1.815 60.007 58.200 -0.013 0.000 1.013 266 S CB -0.704 62.494 63.200 -0.004 0.000 0.820 266 S HN 0.570 nan 8.310 nan 0.000 0.476 267 N N 0.036 118.740 118.700 0.007 0.000 2.181 267 N HA 0.162 4.902 4.740 -0.001 0.000 0.207 267 N C -0.305 175.217 175.510 0.021 0.000 1.182 267 N CA -0.078 52.980 53.050 0.015 0.000 0.893 267 N CB 0.431 38.921 38.487 0.006 0.000 1.032 267 N HN 0.088 nan 8.380 nan 0.000 0.513 268 N N 1.735 120.456 118.700 0.034 0.000 2.617 268 N HA 0.237 4.976 4.740 -0.001 0.000 0.263 268 N C -1.220 174.377 175.510 0.145 0.000 1.074 268 N CA -0.593 52.499 53.050 0.070 0.000 0.841 268 N CB 0.661 39.180 38.487 0.055 0.000 1.221 268 N HN 0.135 nan 8.380 nan 0.000 0.529 269 I N -0.158 120.464 120.570 0.085 0.000 2.664 269 I HA 0.519 4.689 4.170 -0.001 0.000 0.308 269 I C 0.421 176.369 176.117 -0.283 0.000 0.984 269 I CA -0.903 60.373 61.300 -0.039 0.000 1.213 269 I CB 1.232 39.283 38.000 0.085 0.000 1.379 269 I HN 0.317 nan 8.210 nan 0.000 0.501 270 N N 5.715 124.044 118.700 -0.619 0.000 2.458 270 N HA 0.102 4.841 4.740 -0.001 0.000 0.258 270 N C -1.817 173.640 175.510 -0.087 0.000 1.219 270 N CA -1.256 51.348 53.050 -0.743 0.000 0.902 270 N CB 1.206 39.496 38.487 -0.329 0.000 1.076 270 N HN 0.505 nan 8.380 nan 0.000 0.455 271 P HA -0.087 nan 4.420 nan 0.000 0.222 271 P C 1.370 178.680 177.300 0.016 0.000 1.153 271 P CA 0.783 63.701 63.100 -0.302 0.000 0.798 271 P CB -0.010 31.208 31.700 -0.804 0.000 0.796 272 F N 0.397 120.358 119.950 0.019 0.000 2.084 272 F HA -0.184 4.343 4.527 -0.001 0.000 0.296 272 F C 2.638 178.581 175.800 0.239 0.000 1.111 272 F CA 1.185 59.277 58.000 0.153 0.000 1.224 272 F CB -1.123 37.941 39.000 0.106 0.000 0.991 272 F HN -0.232 nan 8.300 nan 0.000 0.471 273 Y N 0.854 121.269 120.300 0.192 0.000 2.193 273 Y HA -0.131 4.418 4.550 -0.000 0.000 0.285 273 Y C 2.350 178.270 175.900 0.033 0.000 1.166 273 Y CA 1.759 59.912 58.100 0.088 0.000 1.181 273 Y CB -1.060 37.452 38.460 0.087 0.000 0.976 273 Y HN 0.096 nan 8.280 nan 0.000 0.520 274 G N -0.277 108.630 108.800 0.179 0.000 2.421 274 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.216 274 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.216 274 G C 1.625 176.492 174.900 -0.055 0.000 1.171 274 G CA 0.867 46.030 45.100 0.104 0.000 0.775 274 G HN 0.552 nan 8.290 nan 0.000 0.543 275 F N 0.313 120.165 119.950 -0.164 0.000 2.095 275 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 275 F C 2.314 177.911 175.800 -0.339 0.000 1.104 275 F CA 1.580 59.431 58.000 -0.249 0.000 1.232 275 F CB -0.394 38.422 39.000 -0.306 0.000 0.987 275 F HN 0.191 nan 8.300 nan 0.000 0.475 276 Y N 1.188 121.163 120.300 -0.541 0.000 2.293 276 Y HA -0.197 4.353 4.550 -0.001 0.000 0.291 276 Y C 2.538 178.073 175.900 -0.609 0.000 1.137 276 Y CA 2.003 59.725 58.100 -0.630 0.000 1.202 276 Y CB -0.826 37.365 38.460 -0.449 0.000 0.990 276 Y HN 0.265 nan 8.280 nan 0.000 0.537 277 N N -0.908 117.443 118.700 -0.581 0.000 2.244 277 N HA -0.147 4.593 4.740 -0.001 0.000 0.183 277 N C 1.531 176.789 175.510 -0.420 0.000 1.016 277 N CA 1.468 54.205 53.050 -0.522 0.000 0.866 277 N CB 0.014 38.188 38.487 -0.522 0.000 0.980 277 N HN 0.301 nan 8.380 nan 0.000 0.430 278 S N -0.217 115.223 115.700 -0.434 0.000 2.456 278 S HA 0.205 4.675 4.470 -0.001 0.000 0.224 278 S C 1.415 175.739 174.600 -0.461 0.000 1.035 278 S CA 0.281 58.269 58.200 -0.353 0.000 0.940 278 S CB 0.391 63.444 63.200 -0.245 0.000 0.799 278 S HN 0.326 nan 8.310 nan 0.000 0.508 279 R N 0.209 120.259 120.500 -0.750 0.000 2.453 279 R HA 0.429 4.769 4.340 -0.001 0.000 0.233 279 R C 0.749 176.579 176.300 -0.784 0.000 0.895 279 R CA 0.653 56.280 56.100 -0.788 0.000 1.028 279 R CB -0.603 29.006 30.300 -1.151 0.000 1.255 279 R HN 0.223 nan 8.270 nan 0.000 0.571 280 A N 1.040 123.242 122.820 -1.030 0.000 2.665 280 A HA -0.189 4.130 4.320 -0.001 0.000 0.301 280 A C 1.174 178.438 177.584 -0.534 0.000 1.509 280 A CA 1.137 52.486 52.037 -1.148 0.000 0.789 280 A CB -2.035 16.531 19.000 -0.723 0.000 1.024 280 A HN 0.450 nan 8.150 nan 0.000 0.460 281 G N -2.031 106.454 108.800 -0.524 0.000 3.189 281 G HA2 0.463 4.422 3.960 -0.001 0.000 0.225 281 G HA3 0.463 4.422 3.960 -0.001 0.000 0.225 281 G C 0.004 174.961 174.900 0.096 0.000 1.159 281 G CA -0.032 44.962 45.100 -0.175 0.000 0.763 281 G HN 0.399 nan 8.290 nan 0.000 0.549 282 F N 0.317 120.484 119.950 0.361 0.000 2.492 282 F HA 0.728 5.255 4.527 -0.001 0.000 0.327 282 F C 0.591 176.557 175.800 0.278 0.000 1.079 282 F CA -1.683 56.493 58.000 0.294 0.000 0.967 282 F CB 2.113 41.272 39.000 0.266 0.000 1.169 282 F HN 0.008 nan 8.300 nan 0.000 0.472 283 G N 0.412 109.462 108.800 0.417 0.000 2.524 283 G HA2 0.618 4.578 3.960 -0.001 0.000 0.310 283 G HA3 0.618 4.578 3.960 -0.001 0.000 0.310 283 G C -1.282 173.751 174.900 0.222 0.000 1.279 283 G CA -0.982 44.290 45.100 0.286 0.000 0.974 283 G HN 0.851 nan 8.290 nan 0.000 0.484 284 A N 0.947 123.910 122.820 0.238 0.000 2.546 284 A HA 0.468 4.787 4.320 -0.001 0.000 0.243 284 A C 1.025 178.675 177.584 0.110 0.000 1.063 284 A CA 0.457 52.650 52.037 0.260 0.000 0.757 284 A CB 0.233 19.382 19.000 0.248 0.000 0.991 284 A HN 1.278 nan 8.150 nan 0.000 0.503 285 S N 2.327 118.100 115.700 0.121 0.000 2.481 285 S HA 0.218 4.688 4.470 -0.001 0.000 0.276 285 S C 1.425 175.997 174.600 -0.046 0.000 1.247 285 S CA 0.049 58.263 58.200 0.022 0.000 1.053 285 S CB 0.168 63.379 63.200 0.019 0.000 0.925 285 S HN 0.734 nan 8.310 nan 0.000 0.491 286 T N 4.193 118.713 114.554 -0.056 0.000 2.701 286 T HA -0.141 4.209 4.350 -0.001 0.000 0.263 286 T C 2.270 176.940 174.700 -0.050 0.000 1.040 286 T CA 1.859 63.917 62.100 -0.069 0.000 1.147 286 T CB -0.588 68.251 68.868 -0.048 0.000 0.865 286 T HN 0.893 nan 8.240 nan 0.000 0.426 287 S N 1.929 117.613 115.700 -0.027 0.000 2.383 287 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 287 S C 2.058 176.659 174.600 0.001 0.000 1.030 287 S CA 1.141 59.335 58.200 -0.011 0.000 1.002 287 S CB -0.783 62.412 63.200 -0.008 0.000 0.829 287 S HN 0.302 nan 8.310 nan 0.000 0.467 288 L N 2.607 123.823 121.223 -0.012 0.000 2.056 288 L HA 0.223 4.563 4.340 -0.001 0.000 0.207 288 L C 2.510 179.360 176.870 -0.033 0.000 1.078 288 L CA 1.982 56.801 54.840 -0.034 0.000 0.749 288 L CB -1.391 40.543 42.059 -0.209 0.000 0.901 288 L HN 0.377 nan 8.230 nan 0.000 0.433 289 G N -1.788 106.975 108.800 -0.061 0.000 2.422 289 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 289 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 289 G C 1.430 176.325 174.900 -0.009 0.000 1.146 289 G CA 1.201 46.252 45.100 -0.081 0.000 0.769 289 G HN 0.434 nan 8.290 nan 0.000 0.547 290 T N 0.823 115.374 114.554 -0.005 0.000 2.720 290 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 290 T C 2.344 177.092 174.700 0.079 0.000 1.037 290 T CA 1.569 63.684 62.100 0.025 0.000 1.144 290 T CB -0.153 68.724 68.868 0.016 0.000 0.864 290 T HN 0.345 nan 8.240 nan 0.000 0.444 291 K N 0.727 121.189 120.400 0.103 0.000 2.002 291 K HA 0.041 4.360 4.320 -0.001 0.000 0.209 291 K C 2.321 179.082 176.600 0.269 0.000 1.048 291 K CA 1.069 57.476 56.287 0.199 0.000 0.930 291 K CB -0.457 32.148 32.500 0.175 0.000 0.714 291 K HN 0.257 nan 8.250 nan 0.000 0.438 292 L N 1.048 122.377 121.223 0.176 0.000 2.043 292 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 292 L C 2.383 179.380 176.870 0.213 0.000 1.075 292 L CA 1.193 56.148 54.840 0.192 0.000 0.752 292 L CB -0.507 41.662 42.059 0.184 0.000 0.891 292 L HN 0.188 nan 8.230 nan 0.000 0.432 293 L N -0.676 120.641 121.223 0.158 0.000 2.109 293 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 293 L C 2.839 179.784 176.870 0.124 0.000 1.086 293 L CA 0.939 55.852 54.840 0.121 0.000 0.760 293 L CB -0.625 41.475 42.059 0.068 0.000 0.910 293 L HN 0.222 nan 8.230 nan 0.000 0.437 294 A N -0.890 122.011 122.820 0.136 0.000 1.930 294 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 294 A C 1.902 179.501 177.584 0.024 0.000 1.175 294 A CA 1.394 53.466 52.037 0.059 0.000 0.627 294 A CB -0.630 18.390 19.000 0.034 0.000 0.815 294 A HN 0.407 nan 8.150 nan 0.000 0.443 295 Y N -1.403 118.960 120.300 0.106 0.000 2.523 295 Y HA 0.078 4.627 4.550 -0.001 0.000 0.279 295 Y C 1.094 177.119 175.900 0.208 0.000 1.139 295 Y CA 0.454 58.650 58.100 0.159 0.000 1.296 295 Y CB 0.097 38.689 38.460 0.220 0.000 1.045 295 Y HN 0.488 nan 8.280 nan 0.000 0.538 296 N N 1.497 120.367 118.700 0.284 0.000 2.740 296 N HA -0.240 4.500 4.740 -0.001 0.000 0.248 296 N C -0.704 174.928 175.510 0.202 0.000 1.062 296 N CA 0.793 53.973 53.050 0.216 0.000 0.704 296 N CB -1.344 37.256 38.487 0.188 0.000 0.968 296 N HN 0.368 nan 8.380 nan 0.000 0.547 297 D N -0.229 120.278 120.400 0.177 0.000 2.488 297 D HA 0.012 4.652 4.640 -0.001 0.000 0.238 297 D C -1.146 175.044 176.300 -0.183 0.000 1.138 297 D CA -1.026 52.901 54.000 -0.121 0.000 0.873 297 D CB 0.942 41.755 40.800 0.022 0.000 1.183 297 D HN 0.173 nan 8.370 nan 0.000 0.458 298 P HA -0.138 nan 4.420 nan 0.000 0.217 298 P C 1.008 178.273 177.300 -0.059 0.000 1.148 298 P CA 1.269 64.259 63.100 -0.183 0.000 0.834 298 P CB 0.139 31.707 31.700 -0.220 0.000 0.783 299 R N -0.762 119.722 120.500 -0.027 0.000 2.235 299 R HA 0.105 4.445 4.340 -0.001 0.000 0.213 299 R C 2.228 178.615 176.300 0.145 0.000 1.059 299 R CA 0.832 56.960 56.100 0.047 0.000 0.997 299 R CB -0.693 29.702 30.300 0.158 0.000 0.884 299 R HN 0.142 nan 8.270 nan 0.000 0.462 300 A N 1.418 124.345 122.820 0.178 0.000 1.940 300 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 300 A C 1.793 179.537 177.584 0.266 0.000 1.176 300 A CA 1.742 53.943 52.037 0.274 0.000 0.631 300 A CB -0.293 18.817 19.000 0.183 0.000 0.814 300 A HN 0.236 nan 8.150 nan 0.000 0.446 301 N N -2.079 116.715 118.700 0.157 0.000 2.203 301 N HA 0.114 4.854 4.740 -0.001 0.000 0.207 301 N C 1.066 176.642 175.510 0.110 0.000 1.130 301 N CA 0.308 53.438 53.050 0.134 0.000 0.861 301 N CB 0.060 38.598 38.487 0.086 0.000 1.005 301 N HN 0.519 nan 8.380 nan 0.000 0.507 302 R N -1.463 119.082 120.500 0.075 0.000 2.635 302 R HA 0.385 4.724 4.340 -0.001 0.000 0.241 302 R C 0.327 176.538 176.300 -0.149 0.000 0.941 302 R CA 0.395 56.493 56.100 -0.004 0.000 1.014 302 R CB 0.256 30.535 30.300 -0.034 0.000 1.517 302 R HN 0.049 nan 8.270 nan 0.000 0.594 303 A N 0.450 123.092 122.820 -0.295 0.000 2.460 303 A HA 0.381 4.700 4.320 -0.001 0.000 0.258 303 A C -0.757 176.227 177.584 -1.000 0.000 1.300 303 A CA -0.145 51.440 52.037 -0.753 0.000 0.913 303 A CB 0.066 18.576 19.000 -0.817 0.000 1.031 303 A HN 0.131 nan 8.150 nan 0.000 0.512 304 F N -0.739 119.071 119.950 -0.234 0.000 2.556 304 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 304 F C -0.742 175.064 175.800 0.009 0.000 1.106 304 F CA -1.361 56.552 58.000 -0.145 0.000 0.911 304 F CB 1.756 40.786 39.000 0.049 0.000 1.190 304 F HN 0.012 nan 8.300 nan 0.000 0.448 305 F N 0.094 120.190 119.950 0.242 0.000 2.532 305 F HA 0.556 5.082 4.527 -0.000 0.000 0.321 305 F C 0.507 176.406 175.800 0.164 0.000 1.089 305 F CA -1.784 56.306 58.000 0.150 0.000 0.926 305 F CB 1.456 40.513 39.000 0.094 0.000 1.168 305 F HN 0.463 nan 8.300 nan 0.000 0.459 306 T N -0.049 114.697 114.554 0.321 0.000 2.726 306 T HA 0.459 4.809 4.350 -0.001 0.000 0.294 306 T C -2.572 172.249 174.700 0.201 0.000 1.013 306 T CA -1.542 60.684 62.100 0.210 0.000 0.996 306 T CB 0.735 69.681 68.868 0.130 0.000 1.016 306 T HN 0.210 nan 8.240 nan 0.000 0.529 307 P HA 0.268 nan 4.420 nan 0.000 0.271 307 P C -0.209 177.150 177.300 0.098 0.000 1.244 307 P CA -0.528 62.654 63.100 0.138 0.000 0.793 307 P CB 0.134 31.887 31.700 0.088 0.000 0.984 308 I N 0.143 120.765 120.570 0.086 0.000 2.533 308 I HA 0.114 4.283 4.170 -0.001 0.000 0.284 308 I C -0.117 176.017 176.117 0.027 0.000 1.109 308 I CA 0.188 61.516 61.300 0.048 0.000 1.412 308 I CB 0.228 38.256 38.000 0.046 0.000 1.396 308 I HN -0.067 nan 8.210 nan 0.000 0.543 309 V N 5.412 125.334 119.914 0.013 0.000 2.525 309 V HA 0.231 4.351 4.120 -0.001 0.000 0.299 309 V C -0.343 175.749 176.094 -0.003 0.000 1.034 309 V CA -0.697 61.607 62.300 0.006 0.000 0.863 309 V CB 1.541 33.369 31.823 0.009 0.000 0.999 309 V HN 0.803 nan 8.190 nan 0.000 0.423 310 D N 4.085 124.483 120.400 -0.004 0.000 2.689 310 D HA -0.195 4.445 4.640 -0.001 0.000 0.237 310 D C 0.954 177.246 176.300 -0.014 0.000 1.148 310 D CA 1.317 55.311 54.000 -0.009 0.000 0.656 310 D CB -0.582 40.213 40.800 -0.009 0.000 1.050 310 D HN 0.984 nan 8.370 nan 0.000 0.426 311 K N -2.834 117.559 120.400 -0.013 0.000 3.547 311 K HA -0.211 4.109 4.320 -0.001 0.000 0.309 311 K C 0.125 176.705 176.600 -0.033 0.000 1.324 311 K CA 1.147 57.422 56.287 -0.019 0.000 0.988 311 K CB -0.403 32.085 32.500 -0.021 0.000 1.261 311 K HN 0.231 nan 8.250 nan 0.000 0.444 312 K N 0.962 121.342 120.400 -0.034 0.000 2.422 312 K HA 0.414 4.734 4.320 -0.001 0.000 0.251 312 K C -0.313 176.257 176.600 -0.050 0.000 0.933 312 K CA -0.691 55.562 56.287 -0.057 0.000 0.798 312 K CB 2.039 34.505 32.500 -0.056 0.000 1.238 312 K HN 0.054 nan 8.250 nan 0.000 0.428 313 R N 0.562 121.007 120.500 -0.091 0.000 2.573 313 R HA 0.507 4.847 4.340 -0.001 0.000 0.272 313 R C -0.230 176.004 176.300 -0.110 0.000 1.009 313 R CA -0.655 55.402 56.100 -0.070 0.000 1.059 313 R CB 1.400 31.640 30.300 -0.099 0.000 1.112 313 R HN 0.463 nan 8.270 nan 0.000 0.517 314 S N 0.839 116.518 115.700 -0.034 0.000 2.513 314 S HA 0.166 4.636 4.470 -0.001 0.000 0.299 314 S C -0.938 173.707 174.600 0.074 0.000 1.087 314 S CA -0.747 57.440 58.200 -0.022 0.000 1.012 314 S CB 2.008 65.219 63.200 0.019 0.000 1.044 314 S HN 0.481 nan 8.310 nan 0.000 0.485 315 Q N 2.610 122.453 119.800 0.071 0.000 2.295 315 Q HA 0.521 4.860 4.340 -0.001 0.000 0.259 315 Q C -0.669 175.451 176.000 0.199 0.000 0.976 315 Q CA -0.401 55.566 55.803 0.274 0.000 0.923 315 Q CB 0.421 29.293 28.738 0.223 0.000 1.185 315 Q HN 0.634 nan 8.270 nan 0.000 0.410 316 V N 0.287 120.345 119.914 0.241 0.000 3.130 316 V HA 0.919 5.038 4.120 -0.001 0.000 0.310 316 V C -0.516 175.694 176.094 0.194 0.000 1.158 316 V CA -0.924 61.480 62.300 0.173 0.000 1.029 316 V CB 1.265 33.170 31.823 0.137 0.000 1.057 316 V HN 0.853 nan 8.190 nan 0.000 0.436 317 A N 1.299 124.201 122.820 0.136 0.000 2.386 317 A HA 0.716 5.036 4.320 -0.001 0.000 0.248 317 A C 1.606 179.235 177.584 0.076 0.000 1.082 317 A CA 0.210 52.326 52.037 0.132 0.000 0.789 317 A CB 0.509 19.562 19.000 0.088 0.000 1.025 317 A HN 2.271 nan 8.150 nan 0.000 0.490 318 A N 1.500 124.351 122.820 0.052 0.000 2.076 318 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 318 A C 1.452 178.953 177.584 -0.139 0.000 1.160 318 A CA 1.902 53.817 52.037 -0.203 0.000 0.653 318 A CB -0.615 18.276 19.000 -0.182 0.000 0.801 318 A HN 1.007 nan 8.150 nan 0.000 0.455 319 N N -0.619 118.058 118.700 -0.038 0.000 2.230 319 N HA 0.016 4.755 4.740 -0.001 0.000 0.202 319 N C -0.507 175.001 175.510 -0.003 0.000 1.119 319 N CA -0.024 53.013 53.050 -0.021 0.000 0.851 319 N CB -0.183 38.305 38.487 0.001 0.000 0.990 319 N HN 0.275 nan 8.380 nan 0.000 0.497 320 D N 2.262 122.665 120.400 0.005 0.000 2.343 320 D HA 0.134 4.774 4.640 -0.001 0.000 0.255 320 D C -1.376 174.934 176.300 0.016 0.000 1.187 320 D CA -1.726 52.287 54.000 0.021 0.000 0.875 320 D CB 1.894 42.719 40.800 0.041 0.000 1.136 320 D HN 0.038 nan 8.370 nan 0.000 0.469 321 P HA -0.126 nan 4.420 nan 0.000 0.225 321 P C 1.097 178.416 177.300 0.031 0.000 1.148 321 P CA 0.632 63.744 63.100 0.021 0.000 0.779 321 P CB 0.064 31.776 31.700 0.020 0.000 0.780 322 S N -0.786 114.936 115.700 0.036 0.000 2.515 322 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 322 S C 1.801 176.439 174.600 0.064 0.000 0.987 322 S CA 0.276 58.503 58.200 0.044 0.000 0.936 322 S CB -1.292 61.934 63.200 0.044 0.000 0.766 322 S HN 0.017 nan 8.310 nan 0.000 0.528 323 L N 2.261 123.522 121.223 0.064 0.000 2.141 323 L HA 0.175 4.515 4.340 -0.001 0.000 0.209 323 L C 0.550 177.483 176.870 0.105 0.000 1.094 323 L CA 0.780 55.671 54.840 0.085 0.000 0.763 323 L CB -0.698 41.376 42.059 0.025 0.000 0.908 323 L HN 0.251 nan 8.230 nan 0.000 0.437 324 V N -0.150 119.818 119.914 0.089 0.000 5.915 324 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 324 V C -2.087 174.155 176.094 0.246 0.000 0.647 324 V CA 0.219 62.601 62.300 0.137 0.000 0.573 324 V CB -2.323 29.553 31.823 0.089 0.000 0.266 324 V HN 0.432 nan 8.190 nan 0.000 0.580 325 P HA 0.452 nan 4.420 nan 0.000 0.272 325 P C -0.029 177.337 177.300 0.112 0.000 1.230 325 P CA 0.426 63.583 63.100 0.096 0.000 0.788 325 P CB 1.112 32.780 31.700 -0.052 0.000 0.949 326 A N 3.428 126.180 122.820 -0.113 0.000 2.328 326 A HA 0.523 4.843 4.320 -0.001 0.000 0.284 326 A C -2.176 175.262 177.584 -0.243 0.000 1.160 326 A CA -1.775 49.936 52.037 -0.543 0.000 0.818 326 A CB -0.441 18.119 19.000 -0.734 0.000 1.087 326 A HN 0.396 nan 8.150 nan 0.000 0.504 327 P HA 0.120 nan 4.420 nan 0.000 0.282 327 P C -0.865 176.388 177.300 -0.078 0.000 1.262 327 P CA -0.330 62.722 63.100 -0.079 0.000 0.773 327 P CB 0.364 32.051 31.700 -0.021 0.000 0.879 328 N N 2.189 120.860 118.700 -0.048 0.000 2.411 328 N HA 0.281 5.020 4.740 -0.001 0.000 0.261 328 N C 1.620 177.117 175.510 -0.021 0.000 1.248 328 N CA 1.342 54.375 53.050 -0.028 0.000 0.885 328 N CB -0.355 38.126 38.487 -0.010 0.000 1.062 328 N HN 0.725 nan 8.380 nan 0.000 0.471 329 G N 0.844 109.629 108.800 -0.025 0.000 2.184 329 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 329 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 329 G C 0.396 175.271 174.900 -0.041 0.000 0.975 329 G CA 0.623 45.705 45.100 -0.031 0.000 0.642 329 G HN 0.982 nan 8.290 nan 0.000 0.536 330 S N -0.567 115.116 115.700 -0.027 0.000 3.022 330 S HA 0.491 4.961 4.470 -0.001 0.000 0.247 330 S C -1.775 172.861 174.600 0.059 0.000 0.845 330 S CA 0.229 58.438 58.200 0.014 0.000 1.104 330 S CB 1.684 64.898 63.200 0.024 0.000 1.228 330 S HN 0.497 nan 8.310 nan 0.000 0.532 331 P HA 0.400 nan 4.420 nan 0.000 0.274 331 P C -0.818 176.658 177.300 0.294 0.000 1.246 331 P CA 0.036 63.195 63.100 0.099 0.000 0.795 331 P CB 0.558 32.217 31.700 -0.068 0.000 1.006 332 D N 0.504 121.120 120.400 0.359 0.000 2.345 332 D HA 0.075 4.715 4.640 -0.001 0.000 0.247 332 D C 0.360 176.755 176.300 0.158 0.000 1.108 332 D CA 0.197 54.329 54.000 0.220 0.000 0.894 332 D CB 0.488 41.382 40.800 0.155 0.000 1.203 332 D HN 0.337 nan 8.370 nan 0.000 0.430 333 Q N 1.076 120.773 119.800 -0.172 0.000 2.307 333 Q HA 0.334 4.674 4.340 -0.001 0.000 0.259 333 Q C -0.950 174.965 176.000 -0.142 0.000 0.998 333 Q CA 0.079 55.650 55.803 -0.385 0.000 0.923 333 Q CB 0.470 28.637 28.738 -0.952 0.000 1.196 333 Q HN 0.352 nan 8.270 nan 0.000 0.416 334 S N 1.626 117.311 115.700 -0.025 0.000 2.578 334 S HA 0.179 4.649 4.470 -0.001 0.000 0.285 334 S C -0.069 174.560 174.600 0.047 0.000 1.126 334 S CA -0.097 58.098 58.200 -0.008 0.000 0.878 334 S CB 1.097 64.284 63.200 -0.023 0.000 1.091 334 S HN 0.714 nan 8.310 nan 0.000 0.450 335 T N -0.014 114.541 114.554 0.001 0.000 3.069 335 T HA 0.240 4.590 4.350 -0.001 0.000 0.252 335 T C 1.194 175.918 174.700 0.040 0.000 1.053 335 T CA 0.763 62.865 62.100 0.004 0.000 0.964 335 T CB -0.128 68.688 68.868 -0.087 0.000 1.005 335 T HN 0.786 nan 8.240 nan 0.000 0.532 336 S N -0.106 115.610 115.700 0.026 0.000 2.593 336 S HA 0.297 4.766 4.470 -0.001 0.000 0.235 336 S C 1.676 176.272 174.600 -0.006 0.000 1.059 336 S CA -0.413 57.802 58.200 0.026 0.000 0.953 336 S CB 0.028 63.224 63.200 -0.006 0.000 0.897 336 S HN 0.345 nan 8.310 nan 0.000 0.507 337 K N 0.422 120.766 120.400 -0.093 0.000 2.025 337 K HA 0.021 4.341 4.320 -0.001 0.000 0.207 337 K C -0.514 175.907 176.600 -0.299 0.000 1.049 337 K CA 0.939 57.052 56.287 -0.291 0.000 0.933 337 K CB -0.077 32.063 32.500 -0.600 0.000 0.714 337 K HN 0.425 nan 8.250 nan 0.000 0.438 338 Y N 0.265 120.622 120.300 0.096 0.000 2.352 338 Y HA 0.378 4.928 4.550 -0.000 0.000 0.326 338 Y C 1.038 177.029 175.900 0.151 0.000 1.166 338 Y CA -0.719 57.450 58.100 0.114 0.000 1.182 338 Y CB 1.150 39.684 38.460 0.123 0.000 1.216 338 Y HN 0.079 nan 8.280 nan 0.000 0.474 339 G N 1.666 110.657 108.800 0.319 0.000 2.683 339 G HA2 0.460 4.420 3.960 -0.001 0.000 0.260 339 G HA3 0.460 4.420 3.960 -0.001 0.000 0.260 339 G C -0.541 174.543 174.900 0.308 0.000 1.238 339 G CA -0.405 44.863 45.100 0.279 0.000 0.934 339 G HN 0.747 nan 8.290 nan 0.000 0.534 340 I N -3.214 117.540 120.570 0.307 0.000 3.095 340 I HA 0.612 4.781 4.170 -0.001 0.000 0.310 340 I C 0.028 176.301 176.117 0.260 0.000 1.196 340 I CA -1.177 60.281 61.300 0.262 0.000 0.985 340 I CB 2.088 40.165 38.000 0.129 0.000 1.250 340 I HN 0.577 nan 8.210 nan 0.000 0.446 341 S N 2.025 117.851 115.700 0.209 0.000 2.580 341 S HA 0.516 4.986 4.470 -0.001 0.000 0.274 341 S C 1.130 175.487 174.600 -0.405 0.000 1.329 341 S CA -0.063 58.134 58.200 -0.005 0.000 1.036 341 S CB 1.610 64.994 63.200 0.308 0.000 0.919 341 S HN 1.050 nan 8.310 nan 0.000 0.515 342 A N 1.878 124.105 122.820 -0.988 0.000 2.024 342 A HA 0.051 4.371 4.320 -0.001 0.000 0.220 342 A C 1.504 178.752 177.584 -0.560 0.000 1.164 342 A CA 1.074 52.370 52.037 -1.235 0.000 0.643 342 A CB -1.064 17.082 19.000 -1.424 0.000 0.806 342 A HN 0.835 nan 8.150 nan 0.000 0.451 343 F N 0.043 119.791 119.950 -0.336 0.000 2.269 343 F HA -0.142 4.384 4.527 -0.001 0.000 0.301 343 F C 2.385 178.289 175.800 0.173 0.000 1.082 343 F CA 1.327 59.213 58.000 -0.190 0.000 1.360 343 F CB -0.805 37.906 39.000 -0.482 0.000 1.041 343 F HN 0.191 nan 8.300 nan 0.000 0.512 344 V N -3.049 117.010 119.914 0.241 0.000 2.913 344 V HA -0.205 3.914 4.120 -0.001 0.000 0.260 344 V C 1.180 177.190 176.094 -0.139 0.000 1.098 344 V CA 1.453 63.740 62.300 -0.021 0.000 1.121 344 V CB -1.266 30.167 31.823 -0.649 0.000 0.714 344 V HN 0.327 nan 8.190 nan 0.000 0.487 345 Y N 0.837 121.280 120.300 0.238 0.000 2.555 345 Y HA 0.699 5.249 4.550 -0.000 0.000 0.259 345 Y C 1.738 177.864 175.900 0.378 0.000 1.179 345 Y CA -0.225 58.113 58.100 0.396 0.000 1.230 345 Y CB -0.026 38.617 38.460 0.306 0.000 1.146 345 Y HN 0.275 nan 8.280 nan 0.000 0.526 346 A N 0.702 123.766 122.820 0.408 0.000 3.063 346 A HA 0.106 4.426 4.320 -0.001 0.000 0.263 346 A C 1.841 179.481 177.584 0.093 0.000 1.736 346 A CA -0.152 52.015 52.037 0.217 0.000 1.408 346 A CB -0.446 18.670 19.000 0.193 0.000 1.108 346 A HN 0.458 nan 8.150 nan 0.000 0.621 347 K N 0.661 120.976 120.400 -0.141 0.000 2.113 347 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 347 K C 1.352 177.747 176.600 -0.341 0.000 1.047 347 K CA 2.015 57.879 56.287 -0.705 0.000 0.928 347 K CB 0.028 32.038 32.500 -0.817 0.000 0.716 347 K HN 0.662 nan 8.250 nan 0.000 0.446 348 T N -2.580 111.906 114.554 -0.113 0.000 3.182 348 T HA 0.451 4.801 4.350 -0.001 0.000 0.277 348 T C 0.100 174.879 174.700 0.131 0.000 1.013 348 T CA -0.294 61.828 62.100 0.037 0.000 0.900 348 T CB 0.644 69.525 68.868 0.022 0.000 1.098 348 T HN 0.207 nan 8.240 nan 0.000 0.543 349 A N 3.440 126.323 122.820 0.104 0.000 2.498 349 A HA 0.561 4.881 4.320 -0.001 0.000 0.239 349 A C -2.166 175.568 177.584 0.250 0.000 1.068 349 A CA -1.262 50.850 52.037 0.124 0.000 0.766 349 A CB -0.025 19.027 19.000 0.087 0.000 1.003 349 A HN 0.345 nan 8.150 nan 0.000 0.497 350 P HA 0.182 nan 4.420 nan 0.000 0.274 350 P C -0.331 177.108 177.300 0.232 0.000 1.237 350 P CA -0.038 63.168 63.100 0.177 0.000 0.793 350 P CB 0.453 32.153 31.700 -0.001 0.000 0.977 351 T N 2.616 117.366 114.554 0.326 0.000 2.743 351 T HA 0.321 4.671 4.350 -0.001 0.000 0.293 351 T C 0.248 175.004 174.700 0.094 0.000 0.945 351 T CA -0.245 62.008 62.100 0.254 0.000 1.030 351 T CB -0.276 68.809 68.868 0.362 0.000 0.912 351 T HN 0.172 nan 8.240 nan 0.000 0.483 352 L N 5.317 126.562 121.223 0.037 0.000 2.282 352 L HA 0.382 4.721 4.340 -0.001 0.000 0.287 352 L C 0.577 177.449 176.870 0.003 0.000 1.075 352 L CA -0.574 54.246 54.840 -0.033 0.000 0.839 352 L CB 0.212 42.249 42.059 -0.037 0.000 1.219 352 L HN 0.436 nan 8.230 nan 0.000 0.434 356 Y N 2.470 122.687 120.300 -0.138 0.000 2.224 356 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 356 Y C 2.626 178.564 175.900 0.063 0.000 1.146 356 Y CA 2.536 60.677 58.100 0.068 0.000 1.182 356 Y CB -0.526 37.942 38.460 0.014 0.000 0.983 356 Y HN 0.944 nan 8.280 nan 0.000 0.524 357 H N -0.681 118.402 119.070 0.022 0.000 2.353 357 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 357 H C 1.999 177.384 175.328 0.096 0.000 1.090 357 H CA 1.499 57.505 56.048 -0.070 0.000 1.327 357 H CB -0.880 28.949 29.762 0.111 0.000 1.383 357 H HN 0.574 nan 8.280 nan 0.000 0.508 358 E N 1.145 121.327 120.200 -0.030 0.000 2.085 358 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 358 E C 1.087 177.765 176.600 0.130 0.000 0.994 358 E CA 0.149 56.648 56.400 0.165 0.000 0.801 358 E CB 0.032 29.771 29.700 0.066 0.000 0.743 358 E HN 0.229 nan 8.360 nan 0.000 0.453 362 L N 0.722 122.036 121.223 0.152 0.000 2.072 362 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 362 L C 2.458 179.358 176.870 0.049 0.000 1.079 362 L CA 1.723 56.619 54.840 0.093 0.000 0.752 362 L CB -0.322 41.779 42.059 0.071 0.000 0.906 362 L HN 0.100 nan 8.230 nan 0.000 0.436 363 K N 0.298 120.702 120.400 0.006 0.000 2.026 363 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 363 K C 2.129 178.711 176.600 -0.029 0.000 1.048 363 K CA 1.438 57.711 56.287 -0.024 0.000 0.929 363 K CB -0.118 32.343 32.500 -0.065 0.000 0.713 363 K HN 0.260 nan 8.250 nan 0.000 0.439 364 A N 1.260 124.060 122.820 -0.035 0.000 1.902 364 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 364 A C 2.040 179.635 177.584 0.020 0.000 1.181 364 A CA 1.902 53.927 52.037 -0.020 0.000 0.623 364 A CB -0.630 18.358 19.000 -0.020 0.000 0.818 364 A HN 0.614 nan 8.150 nan 0.000 0.443 365 E N -0.164 120.064 120.200 0.047 0.000 2.077 365 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 365 E C 2.136 178.678 176.600 -0.095 0.000 0.989 365 E CA 1.017 57.428 56.400 0.017 0.000 0.800 365 E CB -0.265 29.469 29.700 0.055 0.000 0.746 365 E HN 0.528 nan 8.360 nan 0.000 0.452 366 A N 1.008 123.785 122.820 -0.072 0.000 1.902 366 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 366 A C 2.197 179.666 177.584 -0.191 0.000 1.181 366 A CA 1.256 53.210 52.037 -0.139 0.000 0.623 366 A CB -0.679 18.332 19.000 0.019 0.000 0.818 366 A HN 0.306 nan 8.150 nan 0.000 0.443 367 L N -0.924 120.245 121.223 -0.090 0.000 2.046 367 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 367 L C 2.781 179.608 176.870 -0.070 0.000 1.077 367 L CA 1.318 56.122 54.840 -0.060 0.000 0.747 367 L CB -0.727 41.319 42.059 -0.022 0.000 0.896 367 L HN 0.493 nan 8.230 nan 0.000 0.432 368 C N -0.100 119.167 119.300 -0.055 0.000 2.413 368 C HA -0.185 4.275 4.460 -0.001 0.000 0.277 368 C C 2.882 177.790 174.990 -0.137 0.000 1.228 368 C CA 0.874 59.868 59.018 -0.041 0.000 1.731 368 C CB -1.013 26.724 27.740 -0.005 0.000 2.042 368 C HN 0.431 nan 8.230 nan 0.000 0.468 369 R N 0.268 120.591 120.500 -0.294 0.000 2.241 369 R HA -0.014 4.326 4.340 -0.001 0.000 0.224 369 R C 1.586 177.669 176.300 -0.362 0.000 1.101 369 R CA 0.857 56.684 56.100 -0.454 0.000 0.995 369 R CB -0.280 29.428 30.300 -0.987 0.000 0.870 369 R HN 0.562 nan 8.270 nan 0.000 0.463 370 L N 0.469 121.531 121.223 -0.268 0.000 2.591 370 L HA 0.076 4.416 4.340 -0.001 0.000 0.228 370 L C -0.016 176.840 176.870 -0.024 0.000 1.133 370 L CA -0.103 54.702 54.840 -0.058 0.000 0.880 370 L CB -0.111 41.944 42.059 -0.007 0.000 1.033 370 L HN 0.189 nan 8.230 nan 0.000 0.450 371 N N 1.017 119.690 118.700 -0.044 0.000 2.725 371 N HA -0.199 4.541 4.740 -0.001 0.000 0.249 371 N C -0.099 175.409 175.510 -0.003 0.000 1.103 371 N CA 0.802 53.841 53.050 -0.019 0.000 0.707 371 N CB -0.602 37.881 38.487 -0.007 0.000 1.043 371 N HN 0.359 nan 8.380 nan 0.000 0.553 372 R N -0.283 120.217 120.500 0.001 0.000 2.787 372 R HA 0.346 4.686 4.340 -0.001 0.000 0.271 372 R C -0.487 175.845 176.300 0.053 0.000 0.993 372 R CA -0.894 55.217 56.100 0.018 0.000 0.993 372 R CB 0.816 31.121 30.300 0.008 0.000 1.155 372 R HN 0.053 nan 8.270 nan 0.000 0.486 373 D N 0.629 121.067 120.400 0.063 0.000 2.434 373 D HA 0.079 4.718 4.640 -0.001 0.000 0.252 373 D C -0.133 176.208 176.300 0.069 0.000 1.185 373 D CA 0.390 54.457 54.000 0.112 0.000 0.886 373 D CB 1.177 42.025 40.800 0.079 0.000 1.148 373 D HN 0.587 nan 8.370 nan 0.000 0.483 374 A N 3.882 126.761 122.820 0.097 0.000 2.508 374 A HA 0.087 4.406 4.320 -0.001 0.000 0.257 374 A C 1.646 179.033 177.584 -0.328 0.000 1.226 374 A CA -0.183 51.807 52.037 -0.079 0.000 0.947 374 A CB -0.241 18.759 19.000 0.000 0.000 1.079 374 A HN 0.717 nan 8.150 nan 0.000 0.531 375 E N 0.755 120.742 120.200 -0.355 0.000 2.058 375 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 375 E C 0.807 177.225 176.600 -0.302 0.000 0.997 375 E CA 1.685 57.830 56.400 -0.425 0.000 0.801 375 E CB -0.013 29.619 29.700 -0.114 0.000 0.746 375 E HN 0.541 nan 8.360 nan 0.000 0.450 376 D N -0.027 120.243 120.400 -0.217 0.000 2.144 376 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 376 D C 1.792 177.928 176.300 -0.273 0.000 0.978 376 D CA 1.178 55.041 54.000 -0.228 0.000 0.833 376 D CB -0.250 40.468 40.800 -0.137 0.000 0.961 376 D HN 0.286 nan 8.370 nan 0.000 0.470 377 A N 0.908 123.586 122.820 -0.237 0.000 1.873 377 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 377 A C 2.159 179.544 177.584 -0.332 0.000 1.186 377 A CA 0.888 52.781 52.037 -0.242 0.000 0.616 377 A CB -0.705 18.188 19.000 -0.177 0.000 0.823 377 A HN 0.221 nan 8.150 nan 0.000 0.442 378 L N -0.031 120.993 121.223 -0.330 0.000 2.083 378 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 378 L C 2.277 178.906 176.870 -0.401 0.000 1.083 378 L CA 2.520 57.183 54.840 -0.295 0.000 0.752 378 L CB -0.472 41.491 42.059 -0.160 0.000 0.899 378 L HN 0.474 nan 8.230 nan 0.000 0.433 379 K N -0.693 119.294 120.400 -0.689 0.000 2.057 379 K HA -0.248 4.072 4.320 -0.001 0.000 0.206 379 K C 2.095 178.381 176.600 -0.523 0.000 1.050 379 K CA 1.512 57.152 56.287 -1.078 0.000 0.935 379 K CB -0.059 31.599 32.500 -1.404 0.000 0.715 379 K HN 0.310 nan 8.250 nan 0.000 0.439 380 E N 0.422 120.378 120.200 -0.406 0.000 2.110 380 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 380 E C 1.569 177.989 176.600 -0.300 0.000 0.988 380 E CA 1.501 57.746 56.400 -0.259 0.000 0.804 380 E CB -0.149 29.428 29.700 -0.204 0.000 0.745 380 E HN 0.410 nan 8.360 nan 0.000 0.458 381 A N -0.198 122.321 122.820 -0.502 0.000 1.872 381 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 381 A C 2.459 179.767 177.584 -0.459 0.000 1.187 381 A CA 1.392 52.957 52.037 -0.786 0.000 0.614 381 A CB -0.646 17.303 19.000 -1.752 0.000 0.826 381 A HN 0.187 nan 8.150 nan 0.000 0.442 382 V N -0.284 119.486 119.914 -0.239 0.000 2.295 382 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 382 V C 2.580 178.726 176.094 0.085 0.000 1.049 382 V CA 1.984 64.358 62.300 0.123 0.000 1.024 382 V CB -0.785 31.213 31.823 0.291 0.000 0.648 382 V HN 0.358 nan 8.190 nan 0.000 0.447 383 V N 0.337 120.256 119.914 0.008 0.000 2.261 383 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 383 V C 2.743 178.853 176.094 0.028 0.000 1.047 383 V CA 2.063 64.382 62.300 0.031 0.000 1.015 383 V CB -1.194 30.626 31.823 -0.005 0.000 0.642 383 V HN 0.553 nan 8.190 nan 0.000 0.446 384 A N 0.541 123.381 122.820 0.033 0.000 1.908 384 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 384 A C 2.410 179.992 177.584 -0.004 0.000 1.181 384 A CA 2.105 54.205 52.037 0.105 0.000 0.627 384 A CB -1.275 17.880 19.000 0.257 0.000 0.818 384 A HN 0.552 nan 8.150 nan 0.000 0.445 385 G N -0.470 108.273 108.800 -0.095 0.000 2.422 385 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.218 385 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.218 385 G C 1.558 176.332 174.900 -0.210 0.000 1.146 385 G CA 0.997 45.870 45.100 -0.377 0.000 0.769 385 G HN 0.433 nan 8.290 nan 0.000 0.547 386 L N -0.134 121.051 121.223 -0.062 0.000 2.093 386 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 386 L C 2.813 179.656 176.870 -0.044 0.000 1.085 386 L CA 0.487 55.305 54.840 -0.036 0.000 0.755 386 L CB -0.191 41.877 42.059 0.015 0.000 0.904 386 L HN 0.185 nan 8.230 nan 0.000 0.435 387 L N -0.591 120.615 121.223 -0.029 0.000 2.156 387 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 387 L C 2.170 179.023 176.870 -0.028 0.000 1.095 387 L CA 0.989 55.819 54.840 -0.017 0.000 0.770 387 L CB -0.506 41.557 42.059 0.006 0.000 0.914 387 L HN 0.362 nan 8.230 nan 0.000 0.439 388 N N 0.480 119.148 118.700 -0.053 0.000 2.216 388 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 388 N C 1.828 177.299 175.510 -0.064 0.000 1.017 388 N CA 1.282 54.303 53.050 -0.048 0.000 0.861 388 N CB 0.067 38.524 38.487 -0.051 0.000 0.986 388 N HN 0.220 nan 8.380 nan 0.000 0.428 389 A N 0.356 123.120 122.820 -0.092 0.000 1.877 389 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 389 A C 2.151 179.721 177.584 -0.023 0.000 1.186 389 A CA 1.835 53.857 52.037 -0.026 0.000 0.620 389 A CB -0.874 18.098 19.000 -0.047 0.000 0.822 389 A HN 0.465 nan 8.150 nan 0.000 0.443 390 E N 0.535 120.704 120.200 -0.052 0.000 2.110 390 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 390 E C 1.794 178.366 176.600 -0.046 0.000 0.988 390 E CA 1.628 57.992 56.400 -0.060 0.000 0.804 390 E CB -0.433 29.242 29.700 -0.043 0.000 0.745 390 E HN 0.609 nan 8.360 nan 0.000 0.458 391 N N -0.494 118.189 118.700 -0.028 0.000 2.043 391 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 391 N C 1.639 177.143 175.510 -0.011 0.000 1.037 391 N CA 2.005 55.044 53.050 -0.018 0.000 0.851 391 N CB -0.372 38.108 38.487 -0.012 0.000 1.027 391 N HN 0.073 nan 8.380 nan 0.000 0.422 392 S N -0.216 115.488 115.700 0.006 0.000 2.383 392 S HA 0.028 4.498 4.470 -0.001 0.000 0.227 392 S C 1.992 176.562 174.600 -0.050 0.000 1.026 392 S CA 0.688 58.908 58.200 0.033 0.000 0.981 392 S CB -0.216 63.077 63.200 0.155 0.000 0.818 392 S HN 0.332 nan 8.310 nan 0.000 0.472 393 I N 1.352 121.827 120.570 -0.159 0.000 2.179 393 I HA -0.179 3.991 4.170 -0.001 0.000 0.242 393 I C 2.442 178.508 176.117 -0.085 0.000 1.088 393 I CA 0.978 62.118 61.300 -0.266 0.000 1.357 393 I CB -0.430 37.370 38.000 -0.333 0.000 1.051 393 I HN 0.207 nan 8.210 nan 0.000 0.409 394 S N 0.798 116.468 115.700 -0.051 0.000 2.368 394 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 394 S C 2.021 176.623 174.600 0.003 0.000 1.030 394 S CA 1.284 59.474 58.200 -0.016 0.000 0.999 394 S CB -0.345 62.844 63.200 -0.019 0.000 0.844 394 S HN 0.318 nan 8.310 nan 0.000 0.459 395 I N 1.547 122.121 120.570 0.006 0.000 2.208 395 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 395 I C 2.639 178.789 176.117 0.054 0.000 1.097 395 I CA 1.210 62.523 61.300 0.022 0.000 1.363 395 I CB -0.426 37.589 38.000 0.025 0.000 1.051 395 I HN 0.282 nan 8.210 nan 0.000 0.413 396 A N 0.774 123.644 122.820 0.082 0.000 1.898 396 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 396 A C 2.275 179.955 177.584 0.159 0.000 1.181 396 A CA 1.339 53.486 52.037 0.184 0.000 0.620 396 A CB -0.733 18.390 19.000 0.204 0.000 0.819 396 A HN 0.372 nan 8.150 nan 0.000 0.442 397 I N -0.518 120.118 120.570 0.111 0.000 2.226 397 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 397 I C 2.570 178.673 176.117 -0.023 0.000 1.100 397 I CA 1.780 63.094 61.300 0.023 0.000 1.374 397 I CB -0.214 37.801 38.000 0.024 0.000 1.057 397 I HN 0.363 nan 8.210 nan 0.000 0.413 398 K N 0.910 121.311 120.400 0.000 0.000 2.025 398 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 398 K C 2.108 178.703 176.600 -0.008 0.000 1.049 398 K CA 1.821 58.102 56.287 -0.011 0.000 0.933 398 K CB -0.012 32.486 32.500 -0.005 0.000 0.714 398 K HN 0.092 nan 8.250 nan 0.000 0.438 399 E N 1.152 121.365 120.200 0.021 0.000 2.085 399 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 399 E C 1.949 178.551 176.600 0.004 0.000 0.994 399 E CA 1.345 57.772 56.400 0.044 0.000 0.801 399 E CB -0.306 29.468 29.700 0.124 0.000 0.743 399 E HN 0.358 nan 8.360 nan 0.000 0.453 400 L N -0.432 120.749 121.223 -0.069 0.000 2.141 400 L HA -0.007 4.333 4.340 -0.001 0.000 0.209 400 L C 1.844 178.622 176.870 -0.152 0.000 1.094 400 L CA 0.586 55.303 54.840 -0.205 0.000 0.763 400 L CB -1.039 40.791 42.059 -0.382 0.000 0.908 400 L HN 0.471 nan 8.230 nan 0.000 0.437 401 G N 0.534 109.268 108.800 -0.111 0.000 2.672 401 G HA2 -0.492 3.467 3.960 -0.001 0.000 0.324 401 G HA3 -0.492 3.467 3.960 -0.001 0.000 0.324 401 G C 0.956 175.792 174.900 -0.108 0.000 1.286 401 G CA 1.008 46.055 45.100 -0.088 0.000 1.004 401 G HN 0.479 nan 8.290 nan 0.000 0.548 402 S N 0.726 116.376 115.700 -0.083 0.000 2.595 402 S HA 0.261 4.731 4.470 -0.001 0.000 0.235 402 S C 2.126 176.666 174.600 -0.099 0.000 0.974 402 S CA 1.338 59.489 58.200 -0.080 0.000 0.942 402 S CB -0.165 63.002 63.200 -0.055 0.000 0.766 402 S HN 1.882 nan 8.310 nan 0.000 0.536 403 G N 0.434 109.157 108.800 -0.129 0.000 2.920 403 G HA2 0.368 4.327 3.960 -0.001 0.000 0.208 403 G HA3 0.368 4.327 3.960 -0.001 0.000 0.208 403 G C -0.066 174.708 174.900 -0.210 0.000 1.159 403 G CA 0.069 45.077 45.100 -0.153 0.000 0.784 403 G HN 0.530 nan 8.290 nan 0.000 0.535 404 L N -0.181 120.906 121.223 -0.227 0.000 2.431 404 L HA 0.556 4.896 4.340 -0.001 0.000 0.266 404 L C -1.778 174.967 176.870 -0.208 0.000 0.978 404 L CA -1.060 53.601 54.840 -0.298 0.000 0.822 404 L CB 2.159 43.924 42.059 -0.490 0.000 1.310 404 L HN -0.218 nan 8.230 nan 0.000 0.409 405 N N 2.488 121.080 118.700 -0.179 0.000 2.426 405 N HA 0.376 5.116 4.740 -0.001 0.000 0.257 405 N C -0.525 174.918 175.510 -0.112 0.000 1.002 405 N CA -0.187 52.795 53.050 -0.112 0.000 0.942 405 N CB 1.447 39.893 38.487 -0.069 0.000 1.112 405 N HN 0.792 nan 8.380 nan 0.000 0.499 406 T N -0.284 114.217 114.554 -0.087 0.000 2.788 406 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 406 T C 0.855 175.552 174.700 -0.006 0.000 1.007 406 T CA -0.692 61.379 62.100 -0.048 0.000 1.005 406 T CB 0.819 69.666 68.868 -0.035 0.000 1.012 406 T HN 0.510 nan 8.240 nan 0.000 0.530 407 N N -0.094 118.622 118.700 0.027 0.000 2.645 407 N HA 0.287 5.027 4.740 -0.001 0.000 0.308 407 N C 0.351 175.876 175.510 0.024 0.000 1.335 407 N CA -1.034 52.036 53.050 0.034 0.000 0.909 407 N CB -0.157 38.364 38.487 0.057 0.000 1.109 407 N HN 0.500 nan 8.380 nan 0.000 0.555 408 S N -1.226 114.490 115.700 0.028 0.000 2.568 408 S HA 0.159 4.628 4.470 -0.001 0.000 0.232 408 S C -0.110 174.505 174.600 0.024 0.000 0.975 408 S CA -0.512 57.701 58.200 0.021 0.000 0.949 408 S CB -0.829 62.383 63.200 0.020 0.000 0.829 408 S HN 0.711 nan 8.310 nan 0.000 0.479 409 S N 2.192 117.910 115.700 0.030 0.000 2.563 409 S HA 0.162 4.632 4.470 -0.001 0.000 0.284 409 S C -0.104 174.507 174.600 0.018 0.000 1.331 409 S CA -0.365 57.852 58.200 0.028 0.000 1.047 409 S CB 0.532 63.752 63.200 0.033 0.000 0.859 409 S HN 0.234 nan 8.310 nan 0.000 0.514 410 E N 1.268 121.477 120.200 0.016 0.000 2.313 410 E HA 0.282 4.631 4.350 -0.001 0.000 0.272 410 E C -0.133 176.469 176.600 0.003 0.000 1.038 410 E CA -0.690 55.717 56.400 0.011 0.000 0.863 410 E CB 1.415 31.124 29.700 0.016 0.000 1.060 410 E HN 0.526 nan 8.360 nan 0.000 0.402 411 V N 3.298 123.212 119.914 0.000 0.000 2.673 411 V HA -0.058 4.062 4.120 -0.001 0.000 0.303 411 V C 0.778 176.869 176.094 -0.005 0.000 1.046 411 V CA 0.320 62.616 62.300 -0.007 0.000 1.126 411 V CB 0.010 31.829 31.823 -0.007 0.000 0.934 411 V HN 0.473 nan 8.190 nan 0.000 0.487 412 I N 5.574 126.136 120.570 -0.014 0.000 2.452 412 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 412 I C 0.842 176.959 176.117 0.000 0.000 1.079 412 I CA 0.327 61.622 61.300 -0.009 0.000 1.387 412 I CB 0.704 38.689 38.000 -0.024 0.000 1.404 412 I HN 0.845 nan 8.210 nan 0.000 0.522 413 T N 0.555 115.118 114.554 0.013 0.000 2.905 413 T HA 0.265 4.614 4.350 -0.001 0.000 0.283 413 T C 0.784 175.500 174.700 0.026 0.000 1.031 413 T CA -0.756 61.353 62.100 0.015 0.000 1.002 413 T CB 1.812 70.690 68.868 0.016 0.000 1.200 413 T HN 0.657 nan 8.240 nan 0.000 0.560 414 E N -0.049 120.163 120.200 0.020 0.000 2.153 414 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 414 E C 1.613 178.235 176.600 0.036 0.000 0.988 414 E CA 1.520 57.935 56.400 0.024 0.000 0.811 414 E CB -0.299 29.408 29.700 0.012 0.000 0.746 414 E HN 0.744 nan 8.360 nan 0.000 0.466 415 T N -0.047 114.529 114.554 0.035 0.000 2.770 415 T HA -0.136 4.213 4.350 -0.001 0.000 0.263 415 T C 2.081 176.821 174.700 0.067 0.000 1.039 415 T CA 1.443 63.569 62.100 0.044 0.000 1.142 415 T CB -0.250 68.639 68.868 0.035 0.000 0.868 415 T HN 0.306 nan 8.240 nan 0.000 0.435 416 S N 2.009 117.748 115.700 0.066 0.000 2.383 416 S HA 0.041 4.511 4.470 -0.001 0.000 0.227 416 S C 2.411 177.092 174.600 0.134 0.000 1.026 416 S CA 0.941 59.193 58.200 0.086 0.000 0.981 416 S CB -0.588 62.649 63.200 0.061 0.000 0.818 416 S HN 0.459 nan 8.310 nan 0.000 0.472 417 A N 1.929 124.822 122.820 0.122 0.000 1.898 417 A HA 0.254 4.574 4.320 -0.001 0.000 0.216 417 A C 2.430 180.160 177.584 0.243 0.000 1.181 417 A CA 1.488 53.632 52.037 0.178 0.000 0.620 417 A CB -1.778 17.291 19.000 0.114 0.000 0.819 417 A HN 0.663 nan 8.150 nan 0.000 0.442 418 G N -0.272 108.622 108.800 0.156 0.000 2.422 418 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 418 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 418 G C 1.636 176.653 174.900 0.196 0.000 1.146 418 G CA 1.273 46.459 45.100 0.144 0.000 0.769 418 G HN 0.607 nan 8.290 nan 0.000 0.547 419 K N -0.666 119.836 120.400 0.169 0.000 2.155 419 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 419 K C 2.151 178.849 176.600 0.164 0.000 1.052 419 K CA 0.928 57.303 56.287 0.147 0.000 0.948 419 K CB -0.330 32.241 32.500 0.119 0.000 0.728 419 K HN 0.364 nan 8.250 nan 0.000 0.448 420 Y N 0.448 120.819 120.300 0.119 0.000 2.200 420 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 420 Y C 1.762 177.738 175.900 0.127 0.000 1.137 420 Y CA 1.517 59.685 58.100 0.112 0.000 1.163 420 Y CB -0.512 38.017 38.460 0.115 0.000 0.988 420 Y HN 0.136 nan 8.280 nan 0.000 0.518 421 F N 1.343 121.215 119.950 -0.131 0.000 2.095 421 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 421 F C 1.954 177.652 175.800 -0.169 0.000 1.104 421 F CA 2.320 60.201 58.000 -0.197 0.000 1.232 421 F CB -0.491 38.485 39.000 -0.039 0.000 0.987 421 F HN 0.041 nan 8.300 nan 0.000 0.475 422 D N 0.172 120.607 120.400 0.059 0.000 2.144 422 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 422 D C 1.771 177.998 176.300 -0.122 0.000 0.978 422 D CA 1.484 55.492 54.000 0.013 0.000 0.833 422 D CB -0.446 40.419 40.800 0.107 0.000 0.961 422 D HN 0.362 nan 8.370 nan 0.000 0.470 423 D N -0.889 119.436 120.400 -0.125 0.000 2.249 423 D HA -0.004 4.636 4.640 -0.001 0.000 0.205 423 D C 1.852 178.052 176.300 -0.167 0.000 0.962 423 D CA 0.365 54.305 54.000 -0.099 0.000 0.860 423 D CB 0.744 41.533 40.800 -0.017 0.000 0.955 423 D HN 0.104 nan 8.370 nan 0.000 0.505 424 V N -0.821 118.896 119.914 -0.329 0.000 3.102 424 V HA 0.005 4.124 4.120 -0.001 0.000 0.225 424 V C 2.174 178.069 176.094 -0.332 0.000 1.301 424 V CA 0.128 62.244 62.300 -0.306 0.000 1.308 424 V CB 0.377 32.001 31.823 -0.333 0.000 1.129 424 V HN -0.100 nan 8.190 nan 0.000 0.502 425 V N 0.839 120.421 119.914 -0.552 0.000 2.548 425 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 425 V C 2.356 178.126 176.094 -0.541 0.000 1.055 425 V CA 2.241 64.261 62.300 -0.467 0.000 1.065 425 V CB -0.589 30.944 31.823 -0.483 0.000 0.681 425 V HN 0.518 nan 8.190 nan 0.000 0.462 426 K N 0.710 120.610 120.400 -0.833 0.000 2.032 426 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 426 K C 2.195 178.720 176.600 -0.126 0.000 1.048 426 K CA 1.758 57.737 56.287 -0.512 0.000 0.927 426 K CB -0.321 31.956 32.500 -0.371 0.000 0.712 426 K HN 0.426 nan 8.250 nan 0.000 0.441 427 A N 1.325 124.058 122.820 -0.146 0.000 1.930 427 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 427 A C 1.885 179.426 177.584 -0.072 0.000 1.175 427 A CA 1.573 53.560 52.037 -0.083 0.000 0.627 427 A CB -0.283 18.663 19.000 -0.089 0.000 0.815 427 A HN 0.326 nan 8.150 nan 0.000 0.443 428 K N -1.747 118.612 120.400 -0.068 0.000 2.097 428 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 428 K C 1.940 178.529 176.600 -0.017 0.000 1.050 428 K CA 1.489 57.753 56.287 -0.038 0.000 0.938 428 K CB -0.324 32.184 32.500 0.013 0.000 0.718 428 K HN 0.652 nan 8.250 nan 0.000 0.442 429 Y N 1.528 121.785 120.300 -0.071 0.000 2.163 429 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 429 Y C 2.172 178.049 175.900 -0.037 0.000 1.136 429 Y CA 1.220 59.299 58.100 -0.035 0.000 1.147 429 Y CB -0.476 37.987 38.460 0.004 0.000 0.987 429 Y HN 0.005 nan 8.280 nan 0.000 0.509 430 A N 0.948 123.608 122.820 -0.267 0.000 1.908 430 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 430 A C 2.432 179.843 177.584 -0.288 0.000 1.181 430 A CA 2.278 54.137 52.037 -0.297 0.000 0.627 430 A CB -1.549 17.400 19.000 -0.085 0.000 0.818 430 A HN 0.676 nan 8.150 nan 0.000 0.445 431 A N -1.112 121.585 122.820 -0.204 0.000 1.929 431 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 431 A C 0.901 178.377 177.584 -0.180 0.000 1.176 431 A CA 1.154 53.097 52.037 -0.158 0.000 0.628 431 A CB -0.080 18.854 19.000 -0.110 0.000 0.816 431 A HN 0.501 nan 8.150 nan 0.000 0.444 432 N N -1.186 117.382 118.700 -0.220 0.000 2.722 432 N HA 0.186 4.925 4.740 -0.001 0.000 0.242 432 N C -2.674 172.676 175.510 -0.266 0.000 1.398 432 N CA -0.867 52.053 53.050 -0.216 0.000 0.755 432 N CB 1.489 39.874 38.487 -0.170 0.000 1.268 432 N HN -0.022 nan 8.380 nan 0.000 0.522 433 P HA -0.170 nan 4.420 nan 0.000 0.213 433 P C 1.811 179.077 177.300 -0.057 0.000 1.176 433 P CA 0.689 63.577 63.100 -0.353 0.000 0.919 433 P CB 0.526 32.002 31.700 -0.373 0.000 0.791 434 L N -0.245 120.894 121.223 -0.140 0.000 2.012 434 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 434 L C 2.621 179.243 176.870 -0.414 0.000 1.073 434 L CA 1.939 56.675 54.840 -0.174 0.000 0.748 434 L CB -1.657 40.316 42.059 -0.144 0.000 0.891 434 L HN -0.041 nan 8.230 nan 0.000 0.431 435 Q N -0.793 118.555 119.800 -0.753 0.000 2.045 435 Q HA -0.319 4.020 4.340 -0.001 0.000 0.206 435 Q C 2.178 177.929 176.000 -0.415 0.000 0.991 435 Q CA 2.295 57.424 55.803 -1.123 0.000 0.851 435 Q CB -0.222 28.046 28.738 -0.783 0.000 0.911 435 Q HN 0.590 nan 8.270 nan 0.000 0.418 436 E N 0.357 120.453 120.200 -0.173 0.000 2.077 436 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 436 E C 0.286 176.953 176.600 0.111 0.000 0.989 436 E CA 1.294 57.718 56.400 0.040 0.000 0.800 436 E CB -0.390 29.381 29.700 0.119 0.000 0.746 436 E HN 0.323 nan 8.360 nan 0.000 0.452 440 Q N 1.925 121.743 119.800 0.030 0.000 2.119 440 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 440 Q C 1.843 177.637 176.000 -0.342 0.000 0.972 440 Q CA 1.559 57.382 55.803 0.034 0.000 0.847 440 Q CB -0.135 28.795 28.738 0.320 0.000 0.903 440 Q HN 0.459 nan 8.270 nan 0.000 0.433 441 K N -0.081 119.869 120.400 -0.749 0.000 2.026 441 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 441 K C 2.121 178.475 176.600 -0.410 0.000 1.048 441 K CA 1.088 56.574 56.287 -1.336 0.000 0.929 441 K CB -0.286 31.753 32.500 -0.769 0.000 0.713 441 K HN 0.112 nan 8.250 nan 0.000 0.439 442 Y N 1.549 121.739 120.300 -0.183 0.000 2.114 442 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 442 Y C 1.728 177.727 175.900 0.164 0.000 1.165 442 Y CA 1.855 59.992 58.100 0.061 0.000 1.148 442 Y CB -0.176 38.329 38.460 0.076 0.000 0.972 442 Y HN 0.038 nan 8.280 nan 0.000 0.504 443 L N -0.119 121.159 121.223 0.092 0.000 2.156 443 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 443 L C 1.895 178.757 176.870 -0.012 0.000 1.095 443 L CA 0.292 55.153 54.840 0.035 0.000 0.770 443 L CB -1.043 41.050 42.059 0.057 0.000 0.914 443 L HN 0.286 nan 8.230 nan 0.000 0.439 447 G N 1.443 109.136 108.800 -1.845 0.000 2.367 447 G HA2 0.540 4.500 3.960 -0.001 0.000 0.272 447 G HA3 0.540 4.500 3.960 -0.001 0.000 0.272 447 G C -0.717 173.180 174.900 -1.672 0.000 1.271 447 G CA -0.071 43.568 45.100 -2.435 0.000 0.893 447 G HN 1.313 nan 8.290 nan 0.000 0.485 448 A N -0.467 121.714 122.820 -1.065 0.000 2.465 448 A HA 0.582 4.902 4.320 -0.001 0.000 0.255 448 A C 1.662 179.046 177.584 -0.334 0.000 1.274 448 A CA 1.422 53.056 52.037 -0.672 0.000 0.920 448 A CB -0.033 18.929 19.000 -0.063 0.000 1.033 448 A HN 0.923 nan 8.150 nan 0.000 0.516 449 S N -0.702 114.780 115.700 -0.363 0.000 2.562 449 S HA 0.317 4.787 4.470 -0.001 0.000 0.221 449 S C 1.441 176.007 174.600 -0.057 0.000 0.975 449 S CA 0.709 58.826 58.200 -0.138 0.000 0.918 449 S CB 0.069 63.204 63.200 -0.108 0.000 0.772 449 S HN 1.593 nan 8.310 nan 0.000 0.531 450 G N 1.820 110.561 108.800 -0.099 0.000 2.137 450 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.237 450 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.237 450 G C 0.285 175.219 174.900 0.057 0.000 1.002 450 G CA 0.208 45.317 45.100 0.015 0.000 0.702 450 G HN 0.554 nan 8.290 nan 0.000 0.515 451 E N -0.438 119.770 120.200 0.013 0.000 2.479 451 E HA 0.368 4.718 4.350 -0.001 0.000 0.193 451 E C 2.532 179.261 176.600 0.216 0.000 1.049 451 E CA 0.431 56.894 56.400 0.105 0.000 0.870 451 E CB 0.117 29.861 29.700 0.074 0.000 0.944 451 E HN 0.635 nan 8.360 nan 0.000 0.492 452 A N 0.902 123.867 122.820 0.241 0.000 1.969 452 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 452 A C 2.284 180.060 177.584 0.320 0.000 1.169 452 A CA 1.392 53.642 52.037 0.355 0.000 0.635 452 A CB -0.595 18.608 19.000 0.337 0.000 0.810 452 A HN 0.119 nan 8.150 nan 0.000 0.445 453 T N -0.257 114.473 114.554 0.292 0.000 2.635 453 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 453 T C 1.946 176.937 174.700 0.485 0.000 1.040 453 T CA 1.959 64.294 62.100 0.391 0.000 1.156 453 T CB -0.227 68.791 68.868 0.250 0.000 0.863 453 T HN 0.646 nan 8.240 nan 0.000 0.430 454 E N 0.516 120.920 120.200 0.340 0.000 2.150 454 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 454 E C 2.257 179.007 176.600 0.251 0.000 0.985 454 E CA 1.236 57.798 56.400 0.271 0.000 0.814 454 E CB -0.560 29.263 29.700 0.204 0.000 0.752 454 E HN 0.355 nan 8.360 nan 0.000 0.466 455 T N -0.195 114.524 114.554 0.275 0.000 2.833 455 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 455 T C 1.301 176.191 174.700 0.317 0.000 1.054 455 T CA 1.331 63.583 62.100 0.254 0.000 1.135 455 T CB -0.507 68.476 68.868 0.192 0.000 0.869 455 T HN 0.339 nan 8.240 nan 0.000 0.466 456 Y N 2.509 122.942 120.300 0.223 0.000 2.314 456 Y HA -0.068 4.482 4.550 -0.001 0.000 0.293 456 Y C 2.118 178.176 175.900 0.263 0.000 1.129 456 Y CA 0.813 59.075 58.100 0.271 0.000 1.201 456 Y CB -0.389 38.251 38.460 0.301 0.000 0.999 456 Y HN 0.113 nan 8.280 nan 0.000 0.541 457 N N 0.593 119.371 118.700 0.130 0.000 2.084 457 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 457 N C 1.410 176.924 175.510 0.006 0.000 1.030 457 N CA 1.684 54.752 53.050 0.030 0.000 0.849 457 N CB -0.593 37.888 38.487 -0.010 0.000 1.012 457 N HN 0.440 nan 8.380 nan 0.000 0.423 458 D N 0.161 120.593 120.400 0.054 0.000 2.149 458 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 458 D C 1.734 178.073 176.300 0.065 0.000 0.990 458 D CA 0.518 54.541 54.000 0.039 0.000 0.839 458 D CB -0.295 40.563 40.800 0.096 0.000 0.948 458 D HN 0.193 nan 8.370 nan 0.000 0.460 459 F N 1.693 121.657 119.950 0.023 0.000 2.113 459 F HA -0.067 4.459 4.527 -0.001 0.000 0.297 459 F C 2.374 178.159 175.800 -0.026 0.000 1.103 459 F CA 1.222 59.226 58.000 0.007 0.000 1.248 459 F CB 0.090 39.135 39.000 0.075 0.000 0.999 459 F HN -0.226 nan 8.300 nan 0.000 0.475 460 R N -0.039 120.537 120.500 0.126 0.000 2.148 460 R HA -0.058 4.282 4.340 -0.001 0.000 0.223 460 R C 1.453 177.830 176.300 0.129 0.000 1.088 460 R CA 0.425 56.579 56.100 0.090 0.000 0.985 460 R CB -0.295 30.015 30.300 0.018 0.000 0.880 460 R HN 0.225 nan 8.270 nan 0.000 0.451 464 G N 1.730 110.460 108.800 -0.117 0.000 2.448 464 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 464 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 464 G C 1.193 176.029 174.900 -0.106 0.000 1.127 464 G CA 0.679 45.725 45.100 -0.089 0.000 0.766 464 G HN 0.066 nan 8.290 nan 0.000 0.552 465 L N -0.142 121.006 121.223 -0.126 0.000 2.592 465 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 465 L C 1.065 177.840 176.870 -0.158 0.000 1.127 465 L CA -0.110 54.657 54.840 -0.123 0.000 0.884 465 L CB -0.227 41.766 42.059 -0.110 0.000 1.065 465 L HN 0.183 nan 8.230 nan 0.000 0.457 466 N N 2.010 120.598 118.700 -0.187 0.000 2.725 466 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 466 N C -0.395 174.945 175.510 -0.283 0.000 1.031 466 N CA 0.675 53.602 53.050 -0.205 0.000 0.720 466 N CB -0.801 37.600 38.487 -0.142 0.000 0.930 466 N HN 0.497 nan 8.380 nan 0.000 0.543 467 E N 0.047 119.993 120.200 -0.422 0.000 2.183 467 E HA 0.368 4.718 4.350 -0.001 0.000 0.271 467 E C -0.283 175.864 176.600 -0.755 0.000 0.919 467 E CA -0.831 55.129 56.400 -0.734 0.000 0.781 467 E CB 0.944 30.029 29.700 -1.024 0.000 1.140 467 E HN 0.306 nan 8.360 nan 0.000 0.402 468 N N 3.397 121.670 118.700 -0.713 0.000 2.844 468 N HA 0.162 4.902 4.740 -0.001 0.000 0.268 468 N C -1.009 174.372 175.510 -0.214 0.000 1.574 468 N CA -0.121 52.679 53.050 -0.417 0.000 0.838 468 N CB 0.110 38.455 38.487 -0.236 0.000 1.177 468 N HN 0.297 nan 8.380 nan 0.000 0.495 469 F N 0.353 120.223 119.950 -0.133 0.000 2.505 469 F HA 0.399 4.925 4.527 -0.000 0.000 0.289 469 F C 0.696 176.449 175.800 -0.079 0.000 1.101 469 F CA -0.155 57.796 58.000 -0.082 0.000 1.446 469 F CB 0.172 39.134 39.000 -0.063 0.000 1.123 469 F HN 0.258 nan 8.300 nan 0.000 0.564 470 I N 1.331 121.938 120.570 0.062 0.000 2.307 470 I HA 0.181 4.351 4.170 -0.001 0.000 0.289 470 I C 0.100 176.226 176.117 0.014 0.000 1.021 470 I CA -0.366 60.913 61.300 -0.035 0.000 1.224 470 I CB 0.222 38.194 38.000 -0.045 0.000 1.376 470 I HN -0.129 nan 8.210 nan 0.000 0.470 471 T N 7.727 122.247 114.554 -0.057 0.000 2.832 471 T HA 0.538 4.888 4.350 -0.001 0.000 0.296 471 T C 0.300 174.957 174.700 -0.073 0.000 0.968 471 T CA -0.250 61.829 62.100 -0.034 0.000 1.107 471 T CB 0.785 69.639 68.868 -0.024 0.000 0.916 471 T HN 0.269 nan 8.240 nan 0.000 0.517 472 L N 3.056 124.248 121.223 -0.052 0.000 2.346 472 L HA 0.472 4.812 4.340 -0.001 0.000 0.274 472 L C 1.475 178.321 176.870 -0.041 0.000 1.007 472 L CA -0.782 54.010 54.840 -0.079 0.000 0.818 472 L CB 1.958 43.930 42.059 -0.146 0.000 1.284 472 L HN 0.785 nan 8.230 nan 0.000 0.424 473 T N -3.085 111.453 114.554 -0.026 0.000 3.023 473 T HA 0.041 4.391 4.350 -0.001 0.000 0.253 473 T C 0.784 175.481 174.700 -0.004 0.000 1.038 473 T CA -0.341 61.751 62.100 -0.014 0.000 0.962 473 T CB -0.108 68.752 68.868 -0.012 0.000 1.018 473 T HN 0.420 nan 8.240 nan 0.000 0.521 474 N N 3.565 122.269 118.700 0.006 0.000 2.365 474 N HA 0.059 4.799 4.740 -0.001 0.000 0.265 474 N C -1.900 173.617 175.510 0.013 0.000 1.288 474 N CA -1.233 51.827 53.050 0.017 0.000 0.869 474 N CB 1.504 40.021 38.487 0.049 0.000 1.071 474 N HN 0.119 nan 8.380 nan 0.000 0.480 475 P HA 0.018 nan 4.420 nan 0.000 0.233 475 P C 0.454 177.750 177.300 -0.005 0.000 1.167 475 P CA 0.718 63.817 63.100 -0.002 0.000 0.770 475 P CB 0.307 32.005 31.700 -0.003 0.000 0.837 476 N N -0.560 118.138 118.700 -0.004 0.000 2.515 476 N HA -0.011 4.729 4.740 -0.001 0.000 0.185 476 N C 0.871 176.371 175.510 -0.017 0.000 1.109 476 N CA 0.419 53.455 53.050 -0.023 0.000 0.903 476 N CB -0.408 38.061 38.487 -0.030 0.000 0.969 476 N HN 0.128 nan 8.380 nan 0.000 0.450 477 N N 0.618 119.337 118.700 0.032 0.000 2.571 477 N HA -0.050 4.689 4.740 -0.001 0.000 0.189 477 N C 1.673 177.210 175.510 0.044 0.000 1.154 477 N CA 0.254 53.358 53.050 0.091 0.000 0.907 477 N CB -0.058 38.494 38.487 0.108 0.000 0.977 477 N HN 0.281 nan 8.380 nan 0.000 0.449 478 S N -0.594 115.105 115.700 -0.002 0.000 2.382 478 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 478 S C 1.726 176.312 174.600 -0.022 0.000 1.027 478 S CA 1.429 59.620 58.200 -0.014 0.000 0.991 478 S CB -0.220 62.967 63.200 -0.022 0.000 0.823 478 S HN 0.352 nan 8.310 nan 0.000 0.469 479 S N -0.626 115.038 115.700 -0.061 0.000 2.787 479 S HA 0.405 4.875 4.470 -0.001 0.000 0.255 479 S C 0.447 174.894 174.600 -0.256 0.000 1.051 479 S CA -0.736 57.401 58.200 -0.105 0.000 1.124 479 S CB 0.079 63.211 63.200 -0.114 0.000 1.104 479 S HN 0.378 nan 8.310 nan 0.000 0.623 480 K N 1.111 121.339 120.400 -0.285 0.000 2.934 480 K HA 0.347 4.667 4.320 -0.001 0.000 0.210 480 K C -1.219 175.314 176.600 -0.111 0.000 1.122 480 K CA -0.426 55.475 56.287 -0.643 0.000 1.033 480 K CB 0.451 32.525 32.500 -0.709 0.000 0.779 480 K HN 0.358 nan 8.250 nan 0.000 0.459 481 F N 4.248 124.197 119.950 -0.002 0.000 2.444 481 F HA 0.237 4.763 4.527 -0.001 0.000 0.360 481 F C -2.202 173.704 175.800 0.177 0.000 1.106 481 F CA -2.644 55.400 58.000 0.072 0.000 1.170 481 F CB 0.625 39.664 39.000 0.064 0.000 1.113 481 F HN 0.011 nan 8.300 nan 0.000 0.521 482 P HA 0.096 nan 4.420 nan 0.000 0.276 482 P C 0.323 177.280 177.300 -0.573 0.000 1.253 482 P CA 0.100 62.815 63.100 -0.643 0.000 0.766 482 P CB 1.042 32.230 31.700 -0.855 0.000 0.845 483 L N 2.966 124.037 121.223 -0.254 0.000 2.554 483 L HA 0.135 4.475 4.340 -0.001 0.000 0.226 483 L C 1.430 178.202 176.870 -0.164 0.000 1.137 483 L CA 0.512 55.284 54.840 -0.113 0.000 0.863 483 L CB -0.461 41.561 42.059 -0.063 0.000 0.985 483 L HN 0.526 nan 8.230 nan 0.000 0.451 484 R N -3.053 117.361 120.500 -0.143 0.000 2.764 484 R HA 0.275 4.615 4.340 -0.001 0.000 0.276 484 R C -1.844 174.491 176.300 0.058 0.000 1.021 484 R CA -0.891 55.147 56.100 -0.105 0.000 0.870 484 R CB 0.827 30.994 30.300 -0.222 0.000 1.293 484 R HN -0.340 nan 8.270 nan 0.000 0.469 485 Y N 0.755 120.843 120.300 -0.353 0.000 2.361 485 Y HA 0.485 5.034 4.550 -0.001 0.000 0.332 485 Y C -1.991 173.812 175.900 -0.162 0.000 1.101 485 Y CA -2.969 54.905 58.100 -0.378 0.000 1.137 485 Y CB 0.949 38.872 38.460 -0.895 0.000 1.207 485 Y HN 0.382 nan 8.280 nan 0.000 0.463 486 P HA 0.073 nan 4.420 nan 0.000 0.275 486 P C -1.034 176.513 177.300 0.411 0.000 1.228 486 P CA -0.202 63.083 63.100 0.308 0.000 0.786 486 P CB 0.627 32.545 31.700 0.363 0.000 0.927 487 Y N 0.437 120.958 120.300 0.369 0.000 2.683 487 Y HA 0.223 4.772 4.550 -0.001 0.000 0.340 487 Y C 1.980 177.484 175.900 -0.661 0.000 1.245 487 Y CA 0.774 58.676 58.100 -0.331 0.000 1.485 487 Y CB -0.431 37.813 38.460 -0.360 0.000 1.328 487 Y HN 0.411 nan 8.280 nan 0.000 0.603 488 G N 2.158 110.219 108.800 -1.232 0.000 2.398 488 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.246 488 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.246 488 G C 0.837 175.370 174.900 -0.613 0.000 1.289 488 G CA -0.548 44.014 45.100 -0.896 0.000 0.869 488 G HN 0.881 nan 8.290 nan 0.000 0.543 489 N N 1.404 119.888 118.700 -0.360 0.000 2.453 489 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 489 N C 1.682 177.085 175.510 -0.178 0.000 1.041 489 N CA 1.035 53.919 53.050 -0.276 0.000 0.900 489 N CB -0.025 38.340 38.487 -0.203 0.000 0.961 489 N HN 0.312 nan 8.380 nan 0.000 0.443 490 S N 0.820 116.441 115.700 -0.132 0.000 2.399 490 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 490 S C 1.082 175.661 174.600 -0.035 0.000 1.022 490 S CA 1.000 59.182 58.200 -0.030 0.000 0.983 490 S CB -0.029 63.217 63.200 0.077 0.000 0.803 490 S HN 0.396 nan 8.310 nan 0.000 0.480 491 D N 0.285 120.631 120.400 -0.091 0.000 2.355 491 D HA 0.034 4.674 4.640 -0.001 0.000 0.206 491 D C 2.130 178.348 176.300 -0.135 0.000 1.010 491 D CA 1.053 55.014 54.000 -0.065 0.000 0.875 491 D CB -0.150 40.692 40.800 0.069 0.000 0.966 491 D HN 0.528 nan 8.370 nan 0.000 0.512 492 T N -1.217 113.217 114.554 -0.200 0.000 2.995 492 T HA 0.071 4.421 4.350 -0.001 0.000 0.269 492 T C 1.976 176.618 174.700 -0.097 0.000 1.091 492 T CA 1.021 63.025 62.100 -0.160 0.000 1.128 492 T CB 0.114 68.851 68.868 -0.217 0.000 0.891 492 T HN 0.009 nan 8.240 nan 0.000 0.492 493 A N 1.647 124.412 122.820 -0.092 0.000 1.861 493 A HA 0.626 4.946 4.320 -0.001 0.000 0.212 493 A C 2.691 180.249 177.584 -0.044 0.000 1.199 493 A CA 1.133 53.136 52.037 -0.057 0.000 0.613 493 A CB -1.182 17.788 19.000 -0.050 0.000 0.846 493 A HN 0.681 nan 8.150 nan 0.000 0.446 494 A N -1.207 121.586 122.820 -0.044 0.000 2.123 494 A HA 0.100 4.420 4.320 -0.001 0.000 0.214 494 A C 0.952 178.512 177.584 -0.039 0.000 1.152 494 A CA 0.654 52.670 52.037 -0.034 0.000 0.728 494 A CB -0.149 18.835 19.000 -0.026 0.000 0.814 494 A HN 0.400 nan 8.150 nan 0.000 0.464 495 N N -0.462 118.207 118.700 -0.052 0.000 2.573 495 N HA 0.297 5.037 4.740 -0.001 0.000 0.262 495 N C -2.653 172.818 175.510 -0.065 0.000 1.029 495 N CA -1.793 51.223 53.050 -0.058 0.000 0.882 495 N CB 1.760 40.209 38.487 -0.064 0.000 1.204 495 N HN -0.166 nan 8.380 nan 0.000 0.519 496 P HA -0.102 nan 4.420 nan 0.000 0.221 496 P C 0.890 178.154 177.300 -0.060 0.000 1.145 496 P CA 1.032 64.104 63.100 -0.046 0.000 0.795 496 P CB 0.608 32.288 31.700 -0.034 0.000 0.775 497 E N -0.549 119.608 120.200 -0.072 0.000 2.112 497 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 497 E C 1.708 178.222 176.600 -0.143 0.000 0.979 497 E CA 0.750 57.097 56.400 -0.087 0.000 0.814 497 E CB -0.181 29.475 29.700 -0.074 0.000 0.762 497 E HN -0.047 nan 8.360 nan 0.000 0.460 498 V N 1.402 121.209 119.914 -0.180 0.000 2.453 498 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 498 V C 2.402 178.367 176.094 -0.215 0.000 1.048 498 V CA 1.749 63.853 62.300 -0.327 0.000 1.049 498 V CB -0.419 31.213 31.823 -0.318 0.000 0.672 498 V HN 0.233 nan 8.190 nan 0.000 0.457 499 K N 0.683 121.017 120.400 -0.111 0.000 2.057 499 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 499 K C 2.191 178.791 176.600 0.000 0.000 1.049 499 K CA 1.639 57.912 56.287 -0.023 0.000 0.931 499 K CB -0.314 32.173 32.500 -0.021 0.000 0.714 499 K HN 0.412 nan 8.250 nan 0.000 0.440 500 A N 0.958 123.749 122.820 -0.048 0.000 1.902 500 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 500 A C 2.288 179.820 177.584 -0.088 0.000 1.181 500 A CA 1.818 53.824 52.037 -0.053 0.000 0.623 500 A CB -0.698 18.270 19.000 -0.054 0.000 0.818 500 A HN 0.491 nan 8.150 nan 0.000 0.443 501 A N -1.822 120.921 122.820 -0.127 0.000 1.968 501 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 501 A C 2.082 179.498 177.584 -0.279 0.000 1.169 501 A CA 1.497 53.431 52.037 -0.172 0.000 0.638 501 A CB -0.650 18.243 19.000 -0.177 0.000 0.812 501 A HN 0.741 nan 8.150 nan 0.000 0.446 502 Y N 0.370 120.560 120.300 -0.184 0.000 2.263 502 Y HA 0.240 4.790 4.550 0.000 0.000 0.292 502 Y C 1.762 177.619 175.900 -0.073 0.000 1.130 502 Y CA 1.026 59.091 58.100 -0.058 0.000 1.179 502 Y CB -0.496 38.047 38.460 0.139 0.000 0.998 502 Y HN 0.523 nan 8.280 nan 0.000 0.532 503 G N 1.227 109.914 108.800 -0.187 0.000 2.665 503 G HA2 -0.507 3.453 3.960 -0.001 0.000 0.326 503 G HA3 -0.507 3.453 3.960 -0.001 0.000 0.326 503 G C 0.654 175.407 174.900 -0.245 0.000 1.231 503 G CA 0.916 45.909 45.100 -0.179 0.000 0.992 503 G HN 0.726 nan 8.290 nan 0.000 0.549 504 N N 1.652 120.192 118.700 -0.266 0.000 2.187 504 N HA 0.429 5.169 4.740 -0.001 0.000 0.212 504 N C 1.623 176.957 175.510 -0.293 0.000 1.152 504 N CA 1.306 54.249 53.050 -0.179 0.000 0.872 504 N CB 0.494 38.959 38.487 -0.037 0.000 1.025 504 N HN 2.321 nan 8.380 nan 0.000 0.514 505 G N 0.478 108.921 108.800 -0.594 0.000 2.199 505 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.254 505 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.254 505 G C 0.518 175.337 174.900 -0.134 0.000 0.982 505 G CA 0.420 45.279 45.100 -0.401 0.000 0.632 505 G HN 0.367 nan 8.290 nan 0.000 0.529 506 D N -0.087 120.305 120.400 -0.014 0.000 2.263 506 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 506 D C 2.038 178.344 176.300 0.010 0.000 0.971 506 D CA 1.418 55.452 54.000 0.057 0.000 0.867 506 D CB -0.377 40.482 40.800 0.098 0.000 0.929 506 D HN 0.800 nan 8.370 nan 0.000 0.492 507 Y N 0.340 120.583 120.300 -0.095 0.000 2.403 507 Y HA -0.146 4.404 4.550 -0.001 0.000 0.291 507 Y C 1.988 177.826 175.900 -0.103 0.000 1.143 507 Y CA 0.697 58.757 58.100 -0.066 0.000 1.257 507 Y CB -1.120 37.305 38.460 -0.057 0.000 0.984 507 Y HN -0.034 nan 8.280 nan 0.000 0.550 508 V N -2.172 117.104 119.914 -1.064 0.000 2.913 508 V HA -0.207 3.913 4.120 -0.001 0.000 0.260 508 V C 1.247 176.978 176.094 -0.605 0.000 1.098 508 V CA 1.475 63.180 62.300 -0.992 0.000 1.121 508 V CB -1.348 29.886 31.823 -0.981 0.000 0.714 508 V HN 0.392 nan 8.190 nan 0.000 0.487 509 Y N 1.352 121.517 120.300 -0.224 0.000 2.458 509 Y HA 0.300 4.850 4.550 -0.000 0.000 0.254 509 Y C 2.574 178.442 175.900 -0.053 0.000 1.120 509 Y CA 0.518 58.546 58.100 -0.121 0.000 1.282 509 Y CB 0.124 38.532 38.460 -0.085 0.000 1.109 509 Y HN 0.495 nan 8.280 nan 0.000 0.526 510 S N -2.145 113.602 115.700 0.079 0.000 2.549 510 S HA 0.175 4.644 4.470 -0.001 0.000 0.225 510 S C 0.227 174.859 174.600 0.053 0.000 1.039 510 S CA -0.256 57.989 58.200 0.075 0.000 0.942 510 S CB 0.321 63.572 63.200 0.085 0.000 0.881 510 S HN 0.017 nan 8.310 nan 0.000 0.503 511 E N 3.365 123.590 120.200 0.043 0.000 2.121 511 E HA 0.456 4.806 4.350 -0.001 0.000 0.255 511 E C -2.857 173.745 176.600 0.003 0.000 0.906 511 E CA -2.312 54.126 56.400 0.064 0.000 0.745 511 E CB 1.397 31.204 29.700 0.179 0.000 1.155 511 E HN 0.298 nan 8.360 nan 0.000 0.424 512 P HA -0.022 nan 4.420 nan 0.000 0.272 512 P C 0.267 177.481 177.300 -0.142 0.000 1.240 512 P CA -0.388 62.649 63.100 -0.106 0.000 0.791 512 P CB 0.503 32.141 31.700 -0.105 0.000 0.978 513 V N -0.715 119.013 119.914 -0.310 0.000 3.319 513 V HA 0.111 4.230 4.120 -0.001 0.000 0.303 513 V C 1.182 177.116 176.094 -0.267 0.000 1.094 513 V CA -0.422 61.666 62.300 -0.353 0.000 1.106 513 V CB -0.178 31.220 31.823 -0.708 0.000 1.099 513 V HN 0.697 nan 8.190 nan 0.000 0.476 514 W N 2.218 123.338 121.300 -0.299 0.000 2.338 514 W HA -0.112 4.548 4.660 -0.001 0.000 0.304 514 W C 2.218 178.687 176.519 -0.085 0.000 1.212 514 W CA 1.861 59.121 57.345 -0.141 0.000 1.264 514 W CB -0.267 29.167 29.460 -0.043 0.000 1.142 514 W HN 0.831 nan 8.180 nan 0.000 0.512 515 W N -0.717 120.535 121.300 -0.080 0.000 2.721 515 W HA 0.200 4.859 4.660 -0.000 0.000 0.245 515 W C 1.285 177.604 176.519 -0.334 0.000 1.276 515 W CA 0.669 57.779 57.345 -0.392 0.000 1.342 515 W CB -1.338 27.985 29.460 -0.229 0.000 1.135 515 W HN 0.102 nan 8.180 nan 0.000 0.654 516 A N 0.777 123.517 122.820 -0.134 0.000 2.387 516 A HA 0.519 4.839 4.320 -0.001 0.000 0.234 516 A C 1.700 179.195 177.584 -0.148 0.000 1.253 516 A CA 0.648 52.636 52.037 -0.083 0.000 0.894 516 A CB -0.602 18.255 19.000 -0.239 0.000 0.963 516 A HN 0.611 nan 8.150 nan 0.000 0.508 517 G N -1.672 106.994 108.800 -0.223 0.000 2.179 517 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.220 517 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.220 517 G C 0.734 175.560 174.900 -0.123 0.000 0.990 517 G CA 0.140 45.126 45.100 -0.191 0.000 0.646 517 G HN 1.298 nan 8.290 nan 0.000 0.517 518 G N -0.243 108.494 108.800 -0.105 0.000 2.588 518 G HA2 0.597 4.556 3.960 -0.001 0.000 0.281 518 G HA3 0.597 4.556 3.960 -0.001 0.000 0.281 518 G C 1.118 176.086 174.900 0.114 0.000 1.236 518 G CA 0.904 46.001 45.100 -0.004 0.000 0.969 518 G HN 1.309 nan 8.290 nan 0.000 0.504 519 S N -1.902 113.879 115.700 0.134 0.000 2.559 519 S HA 0.244 4.714 4.470 -0.001 0.000 0.226 519 S C 0.826 175.521 174.600 0.159 0.000 1.030 519 S CA -0.091 58.218 58.200 0.182 0.000 0.956 519 S CB 0.157 63.427 63.200 0.116 0.000 0.900 519 S HN 0.938 nan 8.310 nan 0.000 0.510 520 R N 0.000 120.584 120.500 0.140 0.000 2.786 520 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 520 R CA 0.000 56.180 56.100 0.134 0.000 0.921 520 R CB 0.000 30.365 30.300 0.108 0.000 0.687 520 R HN 0.000 nan 8.270 nan 0.000 0.535