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 1ant_1_L DATA FIRST_RESID 14 DATA SEQUENCE DIPMNPMcIY RSXXXXXXXX XXXXXXXXXA TNRRVWELSK ANSRFATTFY DATA SEQUENCE QHLADSKNDN DNIFLSPLSI STAFAMTKLG AcNDTLQQLM EVFKFDTISE DATA SEQUENCE KTSDQIHFFF AKLNCRLYRK ANKSSKLVSA NRLFGDKSLT FNETYQDISE DATA SEQUENCE LVYGAKLQPL DFKENAEQSR AAINKWVSNK TEGRITDVIP SEAINELTVL DATA SEQUENCE VLVNTIYFKG LWKSKFSPEN TRKELFYKAD GEScSASMMY QEGKFRYRRV DATA SEQUENCE AEGTQVLELP FKGDDITMVL ILPKPEKSLA KVEKELTPEV LQEWLDELEE DATA SEQUENCE MMLVVHMPRF RIEDGFSLKE QLQDMGLVDL FSPEKSKLPG IVAEGRDDLY DATA SEQUENCE VSDAFHKAFL EVNEEGSEAA ASTAVVIAGR SLXXXXXXXX XXRPFLVFIR DATA SEQUENCE EVPLNTIIFM GRVANPcVK 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.134 176.300 -0.277 0.000 2.045 14 D CA 0.000 53.697 54.000 -0.504 0.000 0.868 14 D CB 0.000 40.522 40.800 -0.464 0.000 0.688 15 I N 1.297 121.698 120.570 -0.282 0.000 4.787 15 I HA 0.177 4.343 4.170 -0.007 0.000 0.309 15 I C -1.751 174.286 176.117 -0.133 0.000 1.169 15 I CA -0.442 60.770 61.300 -0.145 0.000 1.360 15 I CB 0.079 38.038 38.000 -0.070 0.000 1.591 15 I HN 0.245 nan 8.210 nan 0.000 0.480 16 P HA -0.033 nan 4.420 nan 0.000 0.255 16 P C -0.435 176.806 177.300 -0.099 0.000 1.161 16 P CA 0.748 63.798 63.100 -0.082 0.000 0.768 16 P CB 0.114 31.797 31.700 -0.028 0.000 0.746 17 M N 2.248 121.803 119.600 -0.075 0.000 3.759 17 M HA 0.067 4.543 4.480 -0.007 0.000 0.190 17 M C -0.056 176.201 176.300 -0.072 0.000 1.478 17 M CA 0.390 55.648 55.300 -0.070 0.000 1.691 17 M CB -1.494 31.073 32.600 -0.054 0.000 1.113 17 M HN 0.157 nan 8.290 nan 0.000 0.542 18 N N 3.368 122.018 118.700 -0.084 0.000 2.427 18 N HA 0.201 4.937 4.740 -0.007 0.000 0.269 18 N C -2.372 173.088 175.510 -0.082 0.000 1.235 18 N CA -0.785 52.207 53.050 -0.098 0.000 0.934 18 N CB 0.375 38.806 38.487 -0.093 0.000 1.121 18 N HN 0.275 nan 8.380 nan 0.000 0.480 19 P HA 0.404 nan 4.420 nan 0.000 0.293 19 P C -0.483 176.779 177.300 -0.063 0.000 1.303 19 P CA -0.711 62.352 63.100 -0.061 0.000 0.972 19 P CB 1.739 33.411 31.700 -0.048 0.000 1.377 20 M N -0.532 119.042 119.600 -0.044 0.000 7.110 20 M HA -0.237 4.239 4.480 -0.007 0.000 0.157 20 M C 0.092 176.377 176.300 -0.026 0.000 0.634 20 M CA 0.533 55.811 55.300 -0.036 0.000 1.295 20 M CB -1.367 31.206 32.600 -0.046 0.000 0.556 20 M HN 0.701 nan 8.290 nan 0.000 0.190 21 c N 1.114 119.708 118.600 -0.009 0.000 4.129 21 c HA -0.239 4.327 4.570 -0.007 0.000 0.290 21 c C 0.890 175.011 174.090 0.053 0.000 1.585 21 c CA 0.733 57.072 56.329 0.015 0.000 2.084 21 c CB -3.039 39.472 42.510 0.002 0.000 1.518 21 c HN 0.688 nan 8.230 nan 0.000 0.767 22 I N 0.709 121.304 120.570 0.042 0.000 3.298 22 I HA -0.109 4.057 4.170 -0.007 0.000 0.327 22 I C 0.547 176.733 176.117 0.115 0.000 1.247 22 I CA 0.809 62.149 61.300 0.067 0.000 1.416 22 I CB -0.150 37.865 38.000 0.025 0.000 1.360 22 I HN 0.462 nan 8.210 nan 0.000 0.507 23 Y N 9.057 129.367 120.300 0.018 0.000 2.403 23 Y HA 0.703 5.249 4.550 -0.007 0.000 0.323 23 Y C -0.018 175.902 175.900 0.033 0.000 1.226 23 Y CA -1.130 56.986 58.100 0.027 0.000 1.235 23 Y CB 1.024 39.507 38.460 0.038 0.000 1.248 23 Y HN 0.564 nan 8.280 nan 0.000 0.489 24 R N 2.187 122.137 120.500 -0.917 0.000 2.584 24 R HA 0.621 4.957 4.340 -0.007 0.000 0.276 24 R C -1.312 174.461 176.300 -0.878 0.000 1.046 24 R CA -0.698 54.985 56.100 -0.695 0.000 0.906 24 R CB 1.352 31.489 30.300 -0.271 0.000 1.215 24 R HN 0.771 nan 8.270 nan 0.000 0.449 44 T N -1.531 112.988 114.554 -0.059 0.000 3.502 44 T HA 0.341 4.687 4.350 -0.007 0.000 0.310 44 T C -0.471 174.207 174.700 -0.037 0.000 0.902 44 T CA 0.374 62.448 62.100 -0.043 0.000 0.964 44 T CB -1.128 67.727 68.868 -0.022 0.000 1.200 44 T HN 1.646 nan 8.240 nan 0.000 0.599 45 N N 0.041 118.706 118.700 -0.059 0.000 2.666 45 N HA 0.480 5.216 4.740 -0.007 0.000 0.260 45 N C -0.971 174.492 175.510 -0.079 0.000 1.077 45 N CA -0.779 52.243 53.050 -0.047 0.000 1.026 45 N CB 2.196 40.677 38.487 -0.011 0.000 1.653 45 N HN 0.018 nan 8.380 nan 0.000 0.533 46 R N 2.052 122.505 120.500 -0.079 0.000 2.452 46 R HA 0.092 4.428 4.340 -0.007 0.000 0.345 46 R C 1.318 177.566 176.300 -0.087 0.000 0.798 46 R CA 0.737 56.790 56.100 -0.077 0.000 1.050 46 R CB -0.393 29.813 30.300 -0.157 0.000 1.726 46 R HN 0.860 nan 8.270 nan 0.000 0.510 47 R N -1.198 119.183 120.500 -0.198 0.000 1.369 47 R HA -0.317 4.019 4.340 -0.007 0.000 0.056 47 R C 0.670 176.712 176.300 -0.431 0.000 0.958 47 R CA 2.697 58.463 56.100 -0.557 0.000 1.206 47 R CB -2.642 26.821 30.300 -1.394 0.000 0.475 47 R HN 0.066 nan 8.270 nan 0.000 0.479 48 V N -0.411 119.305 119.914 -0.331 0.000 2.324 48 V HA -0.220 3.896 4.120 -0.007 0.000 0.250 48 V C 2.721 178.776 176.094 -0.065 0.000 1.060 48 V CA 2.563 64.758 62.300 -0.175 0.000 1.042 48 V CB -0.970 30.776 31.823 -0.128 0.000 0.650 48 V HN 0.378 nan 8.190 nan 0.000 0.450 49 W N 0.519 121.726 121.300 -0.156 0.000 2.378 49 W HA -0.092 4.563 4.660 -0.007 0.000 0.313 49 W C 2.629 179.096 176.519 -0.087 0.000 1.197 49 W CA 1.597 58.880 57.345 -0.103 0.000 1.304 49 W CB -0.434 28.975 29.460 -0.084 0.000 1.148 49 W HN 0.353 nan 8.180 nan 0.000 0.494 50 E N 0.237 120.537 120.200 0.167 0.000 2.169 50 E HA -0.300 4.046 4.350 -0.007 0.000 0.202 50 E C 1.923 178.568 176.600 0.075 0.000 1.016 50 E CA 1.884 58.339 56.400 0.092 0.000 0.817 50 E CB -0.573 29.162 29.700 0.058 0.000 0.736 50 E HN 0.137 nan 8.360 nan 0.000 0.462 51 L N 0.938 122.188 121.223 0.044 0.000 2.007 51 L HA -0.173 4.163 4.340 -0.007 0.000 0.205 51 L C 2.497 179.338 176.870 -0.049 0.000 1.073 51 L CA 2.346 57.203 54.840 0.028 0.000 0.744 51 L CB -0.874 41.189 42.059 0.007 0.000 0.898 51 L HN 0.115 nan 8.230 nan 0.000 0.435 52 S N -0.154 115.484 115.700 -0.102 0.000 2.372 52 S HA -0.348 4.118 4.470 -0.007 0.000 0.227 52 S C 2.146 176.716 174.600 -0.049 0.000 1.044 52 S CA 1.743 59.866 58.200 -0.129 0.000 1.050 52 S CB -0.823 62.250 63.200 -0.211 0.000 0.901 52 S HN 0.514 nan 8.310 nan 0.000 0.447 53 K N 2.517 122.917 120.400 0.001 0.000 2.063 53 K HA 0.071 4.387 4.320 -0.007 0.000 0.208 53 K C 2.135 178.750 176.600 0.026 0.000 1.048 53 K CA 1.683 57.987 56.287 0.029 0.000 0.928 53 K CB -1.194 31.344 32.500 0.064 0.000 0.713 53 K HN 0.461 nan 8.250 nan 0.000 0.442 54 A N 0.986 123.820 122.820 0.024 0.000 1.902 54 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 54 A C 1.949 179.538 177.584 0.008 0.000 1.181 54 A CA 1.804 53.849 52.037 0.013 0.000 0.623 54 A CB -0.770 18.241 19.000 0.018 0.000 0.818 54 A HN 0.464 nan 8.150 nan 0.000 0.443 55 N N 0.604 119.307 118.700 0.005 0.000 2.043 55 N HA -0.128 4.608 4.740 -0.007 0.000 0.193 55 N C 2.011 177.604 175.510 0.139 0.000 1.037 55 N CA 1.789 54.880 53.050 0.068 0.000 0.851 55 N CB -0.650 37.849 38.487 0.019 0.000 1.027 55 N HN 0.465 nan 8.380 nan 0.000 0.422 56 S N 0.779 116.521 115.700 0.071 0.000 2.374 56 S HA -0.164 4.302 4.470 -0.007 0.000 0.227 56 S C 1.915 176.554 174.600 0.064 0.000 1.037 56 S CA 1.010 59.247 58.200 0.062 0.000 1.024 56 S CB -0.215 62.999 63.200 0.024 0.000 0.861 56 S HN 0.364 nan 8.310 nan 0.000 0.456 57 R N -0.211 120.325 120.500 0.061 0.000 2.152 57 R HA -0.070 4.266 4.340 -0.007 0.000 0.232 57 R C 2.013 178.361 176.300 0.080 0.000 1.117 57 R CA 1.093 57.225 56.100 0.053 0.000 0.981 57 R CB -0.242 30.083 30.300 0.043 0.000 0.870 57 R HN 0.474 nan 8.270 nan 0.000 0.451 58 F N 0.412 120.346 119.950 -0.027 0.000 2.149 58 F HA 0.114 4.637 4.527 -0.006 0.000 0.294 58 F C 1.978 177.807 175.800 0.049 0.000 1.095 58 F CA 0.923 58.896 58.000 -0.045 0.000 1.276 58 F CB -0.652 38.284 39.000 -0.108 0.000 1.023 58 F HN 0.010 nan 8.300 nan 0.000 0.480 59 A N 0.527 123.283 122.820 -0.107 0.000 1.873 59 A HA -0.294 4.022 4.320 -0.007 0.000 0.218 59 A C 2.318 179.871 177.584 -0.052 0.000 1.193 59 A CA 3.306 55.264 52.037 -0.133 0.000 0.629 59 A CB -1.785 17.248 19.000 0.055 0.000 0.826 59 A HN 0.568 nan 8.150 nan 0.000 0.447 60 T N -2.956 111.609 114.554 0.018 0.000 2.720 60 T HA -0.156 4.190 4.350 -0.007 0.000 0.268 60 T C 1.783 176.530 174.700 0.078 0.000 1.037 60 T CA 2.208 64.359 62.100 0.085 0.000 1.144 60 T CB -1.136 67.769 68.868 0.062 0.000 0.864 60 T HN 0.399 nan 8.240 nan 0.000 0.444 61 T N 1.333 115.878 114.554 -0.015 0.000 2.770 61 T HA 0.089 4.435 4.350 -0.007 0.000 0.263 61 T C 1.393 176.046 174.700 -0.078 0.000 1.039 61 T CA 1.044 63.136 62.100 -0.013 0.000 1.142 61 T CB -0.634 68.229 68.868 -0.009 0.000 0.868 61 T HN 0.390 nan 8.240 nan 0.000 0.435 62 F N 1.375 121.066 119.950 -0.432 0.000 2.095 62 F HA -0.172 4.351 4.527 -0.007 0.000 0.298 62 F C 2.193 177.833 175.800 -0.266 0.000 1.104 62 F CA 1.018 58.707 58.000 -0.518 0.000 1.232 62 F CB -0.733 37.665 39.000 -1.004 0.000 0.987 62 F HN 0.167 nan 8.300 nan 0.000 0.475 63 Y N 1.458 121.594 120.300 -0.273 0.000 2.069 63 Y HA -0.361 4.184 4.550 -0.007 0.000 0.278 63 Y C 2.552 178.283 175.900 -0.281 0.000 1.175 63 Y CA 2.553 60.510 58.100 -0.239 0.000 1.134 63 Y CB -0.975 37.425 38.460 -0.099 0.000 0.965 63 Y HN 0.279 nan 8.280 nan 0.000 0.498 64 Q N -1.132 118.521 119.800 -0.246 0.000 2.135 64 Q HA -0.258 4.078 4.340 -0.007 0.000 0.204 64 Q C 2.173 177.916 176.000 -0.429 0.000 0.981 64 Q CA 1.797 57.425 55.803 -0.291 0.000 0.856 64 Q CB -0.365 28.305 28.738 -0.113 0.000 0.902 64 Q HN 0.696 nan 8.270 nan 0.000 0.425 65 H N -0.323 118.452 119.070 -0.493 0.000 2.357 65 H HA -0.102 4.450 4.556 -0.006 0.000 0.301 65 H C 2.198 177.171 175.328 -0.592 0.000 1.082 65 H CA 1.073 56.829 56.048 -0.487 0.000 1.342 65 H CB 0.044 29.505 29.762 -0.502 0.000 1.389 65 H HN 0.159 nan 8.280 nan 0.000 0.511 66 L N 1.190 121.987 121.223 -0.711 0.000 2.042 66 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 66 L C 2.685 179.189 176.870 -0.610 0.000 1.076 66 L CA 1.711 56.090 54.840 -0.767 0.000 0.749 66 L CB -0.788 40.704 42.059 -0.945 0.000 0.893 66 L HN 0.181 nan 8.230 nan 0.000 0.432 67 A N -0.922 121.477 122.820 -0.703 0.000 1.892 67 A HA -0.292 4.024 4.320 -0.007 0.000 0.218 67 A C 2.049 179.421 177.584 -0.353 0.000 1.188 67 A CA 2.191 53.893 52.037 -0.558 0.000 0.631 67 A CB -0.953 17.693 19.000 -0.589 0.000 0.822 67 A HN 0.503 nan 8.150 nan 0.000 0.447 68 D N -0.290 119.904 120.400 -0.344 0.000 2.117 68 D HA -0.122 4.514 4.640 -0.007 0.000 0.197 68 D C 2.499 178.673 176.300 -0.211 0.000 0.987 68 D CA 1.869 55.713 54.000 -0.259 0.000 0.829 68 D CB -0.266 40.363 40.800 -0.285 0.000 0.961 68 D HN 0.583 nan 8.370 nan 0.000 0.460 69 S N -0.587 114.974 115.700 -0.231 0.000 2.447 69 S HA -0.051 4.415 4.470 -0.007 0.000 0.233 69 S C 0.966 175.472 174.600 -0.156 0.000 1.006 69 S CA 0.486 58.580 58.200 -0.176 0.000 0.957 69 S CB 0.035 63.122 63.200 -0.188 0.000 0.773 69 S HN 0.051 nan 8.310 nan 0.000 0.507 70 K N 1.588 121.873 120.400 -0.191 0.000 2.106 70 K HA 0.312 4.628 4.320 -0.007 0.000 0.246 70 K C -0.488 176.037 176.600 -0.125 0.000 0.987 70 K CA -0.759 55.437 56.287 -0.153 0.000 0.904 70 K CB 0.448 32.837 32.500 -0.184 0.000 1.071 70 K HN 0.151 nan 8.250 nan 0.000 0.453 71 N N 1.414 120.061 118.700 -0.088 0.000 2.498 71 N HA 0.005 4.741 4.740 -0.007 0.000 0.287 71 N C 0.037 175.511 175.510 -0.060 0.000 1.097 71 N CA -0.042 52.968 53.050 -0.066 0.000 0.973 71 N CB 1.095 39.556 38.487 -0.044 0.000 1.153 71 N HN 0.441 nan 8.380 nan 0.000 0.472 72 D N 1.529 121.900 120.400 -0.049 0.000 2.190 72 D HA -0.162 4.474 4.640 -0.007 0.000 0.200 72 D C 0.231 176.523 176.300 -0.013 0.000 0.992 72 D CA 1.331 55.313 54.000 -0.030 0.000 0.854 72 D CB 0.137 40.926 40.800 -0.018 0.000 0.936 72 D HN 0.524 nan 8.370 nan 0.000 0.462 73 N N 0.789 119.483 118.700 -0.011 0.000 2.268 73 N HA 0.001 4.737 4.740 -0.007 0.000 0.204 73 N C -0.175 175.334 175.510 -0.001 0.000 1.124 73 N CA 0.054 53.107 53.050 0.005 0.000 0.838 73 N CB 0.547 39.041 38.487 0.011 0.000 0.994 73 N HN 0.204 nan 8.380 nan 0.000 0.489 74 D N -0.264 120.125 120.400 -0.018 0.000 2.385 74 D HA 0.247 4.883 4.640 -0.007 0.000 0.254 74 D C -0.123 176.162 176.300 -0.025 0.000 1.053 74 D CA -0.441 53.547 54.000 -0.020 0.000 0.992 74 D CB 0.848 41.633 40.800 -0.025 0.000 1.145 74 D HN -0.170 nan 8.370 nan 0.000 0.523 75 N N 0.127 118.817 118.700 -0.016 0.000 2.381 75 N HA 0.484 5.220 4.740 -0.007 0.000 0.254 75 N C -0.678 174.855 175.510 0.038 0.000 1.264 75 N CA 0.076 53.122 53.050 -0.006 0.000 0.942 75 N CB 0.624 39.114 38.487 0.004 0.000 1.190 75 N HN 0.346 nan 8.380 nan 0.000 0.495 76 I N 1.191 121.818 120.570 0.095 0.000 2.654 76 I HA 0.171 4.337 4.170 -0.007 0.000 0.282 76 I C -1.659 174.654 176.117 0.327 0.000 1.258 76 I CA -0.418 60.978 61.300 0.161 0.000 1.088 76 I CB 1.024 39.086 38.000 0.102 0.000 1.316 76 I HN 0.238 nan 8.210 nan 0.000 0.448 77 F N 8.318 128.363 119.950 0.159 0.000 2.551 77 F HA 0.884 5.407 4.527 -0.007 0.000 0.316 77 F C -1.109 174.840 175.800 0.247 0.000 1.089 77 F CA -0.890 57.211 58.000 0.168 0.000 0.915 77 F CB 1.832 40.904 39.000 0.119 0.000 1.186 77 F HN 0.290 nan 8.300 nan 0.000 0.456 78 L N 1.403 122.354 121.223 -0.454 0.000 3.041 78 L HA 0.729 5.065 4.340 -0.007 0.000 0.278 78 L C -1.599 175.122 176.870 -0.249 0.000 1.051 78 L CA -0.735 53.946 54.840 -0.266 0.000 0.957 78 L CB 1.633 43.630 42.059 -0.103 0.000 1.538 78 L HN 0.409 nan 8.230 nan 0.000 0.393 79 S N 0.624 116.323 115.700 -0.001 0.000 2.664 79 S HA 0.607 5.073 4.470 -0.007 0.000 0.262 79 S C -2.306 172.331 174.600 0.062 0.000 1.229 79 S CA -0.931 57.186 58.200 -0.138 0.000 1.151 79 S CB 0.965 63.921 63.200 -0.407 0.000 1.054 79 S HN 0.677 nan 8.310 nan 0.000 0.483 80 P HA 0.079 nan 4.420 nan 0.000 0.258 80 P C 0.770 178.196 177.300 0.209 0.000 1.403 80 P CA -0.056 63.134 63.100 0.151 0.000 0.826 80 P CB 0.168 31.928 31.700 0.100 0.000 1.414 81 L N -0.661 120.625 121.223 0.106 0.000 2.500 81 L HA 0.053 4.389 4.340 -0.007 0.000 0.219 81 L C 2.269 179.235 176.870 0.160 0.000 1.057 81 L CA 0.972 55.889 54.840 0.127 0.000 0.854 81 L CB -0.361 41.700 42.059 0.003 0.000 1.078 81 L HN 0.027 nan 8.230 nan 0.000 0.480 82 S N 0.721 116.461 115.700 0.068 0.000 2.338 82 S HA -0.170 4.296 4.470 -0.007 0.000 0.218 82 S C 2.025 176.694 174.600 0.114 0.000 1.032 82 S CA 1.271 59.495 58.200 0.039 0.000 0.999 82 S CB -0.410 62.745 63.200 -0.074 0.000 0.905 82 S HN 0.362 nan 8.310 nan 0.000 0.439 83 I N 1.761 122.453 120.570 0.205 0.000 2.113 83 I HA -0.250 3.916 4.170 -0.007 0.000 0.242 83 I C 2.849 179.162 176.117 0.328 0.000 1.057 83 I CA 1.744 63.242 61.300 0.330 0.000 1.314 83 I CB -0.802 37.406 38.000 0.347 0.000 1.022 83 I HN 0.330 nan 8.210 nan 0.000 0.408 84 S N -0.080 115.818 115.700 0.329 0.000 2.380 84 S HA -0.227 4.239 4.470 -0.007 0.000 0.229 84 S C 2.009 176.747 174.600 0.229 0.000 1.043 84 S CA 2.140 60.531 58.200 0.319 0.000 1.038 84 S CB -0.436 63.032 63.200 0.447 0.000 0.872 84 S HN 0.515 nan 8.310 nan 0.000 0.456 85 T N 2.090 116.709 114.554 0.108 0.000 2.668 85 T HA 0.009 4.355 4.350 -0.007 0.000 0.262 85 T C 2.196 176.640 174.700 -0.427 0.000 1.045 85 T CA 1.210 63.061 62.100 -0.414 0.000 1.152 85 T CB -0.662 68.014 68.868 -0.320 0.000 0.864 85 T HN 0.453 nan 8.240 nan 0.000 0.419 86 A N 0.881 123.576 122.820 -0.209 0.000 1.958 86 A HA -0.105 4.211 4.320 -0.007 0.000 0.221 86 A C 1.915 179.289 177.584 -0.350 0.000 1.178 86 A CA 1.710 53.595 52.037 -0.252 0.000 0.642 86 A CB -1.025 17.884 19.000 -0.151 0.000 0.816 86 A HN 0.509 nan 8.150 nan 0.000 0.453 87 F N -0.647 119.078 119.950 -0.374 0.000 2.615 87 F HA 0.215 4.739 4.527 -0.006 0.000 0.297 87 F C 2.539 178.030 175.800 -0.516 0.000 1.124 87 F CA 0.362 58.048 58.000 -0.525 0.000 1.451 87 F CB -0.229 38.156 39.000 -1.024 0.000 1.103 87 F HN 0.251 nan 8.300 nan 0.000 0.569 88 A N 0.787 123.420 122.820 -0.312 0.000 1.929 88 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 88 A C 2.194 179.659 177.584 -0.197 0.000 1.176 88 A CA 1.658 53.507 52.037 -0.313 0.000 0.628 88 A CB -0.732 17.984 19.000 -0.473 0.000 0.816 88 A HN 0.434 nan 8.150 nan 0.000 0.444 89 M N -2.098 117.261 119.600 -0.402 0.000 2.492 89 M HA 0.029 4.505 4.480 -0.007 0.000 0.262 89 M C 1.641 177.882 176.300 -0.098 0.000 1.090 89 M CA 1.750 56.932 55.300 -0.197 0.000 1.110 89 M CB -0.947 31.386 32.600 -0.446 0.000 1.407 89 M HN 0.102 nan 8.290 nan 0.000 0.470 90 T N 1.386 115.817 114.554 -0.205 0.000 2.770 90 T HA -0.066 4.281 4.350 -0.007 0.000 0.263 90 T C 1.823 176.426 174.700 -0.162 0.000 1.039 90 T CA 1.381 63.353 62.100 -0.214 0.000 1.142 90 T CB -0.180 68.486 68.868 -0.336 0.000 0.868 90 T HN 0.422 nan 8.240 nan 0.000 0.435 91 K N 0.539 120.868 120.400 -0.119 0.000 2.127 91 K HA -0.171 4.145 4.320 -0.007 0.000 0.208 91 K C 2.145 178.706 176.600 -0.065 0.000 1.047 91 K CA 1.059 57.307 56.287 -0.064 0.000 0.927 91 K CB -0.368 32.112 32.500 -0.035 0.000 0.716 91 K HN 0.120 nan 8.250 nan 0.000 0.450 92 L N 0.239 121.422 121.223 -0.067 0.000 2.064 92 L HA -0.179 4.157 4.340 -0.007 0.000 0.216 92 L C 1.855 178.585 176.870 -0.234 0.000 1.077 92 L CA 2.298 57.022 54.840 -0.193 0.000 0.766 92 L CB -1.017 40.971 42.059 -0.118 0.000 0.890 92 L HN 0.339 nan 8.230 nan 0.000 0.435 93 G N -2.207 106.402 108.800 -0.320 0.000 3.820 93 G HA2 0.522 4.478 3.960 -0.007 0.000 0.293 93 G HA3 0.522 4.478 3.960 -0.007 0.000 0.293 93 G C 0.105 174.860 174.900 -0.241 0.000 1.152 93 G CA 0.392 45.258 45.100 -0.389 0.000 0.921 93 G HN 0.511 nan 8.290 nan 0.000 0.544 94 A N -1.015 121.711 122.820 -0.157 0.000 2.313 94 A HA 0.854 5.170 4.320 -0.007 0.000 0.323 94 A C -0.683 176.860 177.584 -0.068 0.000 1.133 94 A CA -0.669 51.305 52.037 -0.104 0.000 0.847 94 A CB 1.657 20.606 19.000 -0.086 0.000 1.308 94 A HN 0.467 nan 8.150 nan 0.000 0.475 95 c N -0.902 117.671 118.600 -0.045 0.000 3.340 95 c HA 0.612 5.178 4.570 -0.007 0.000 0.333 95 c C 1.332 175.415 174.090 -0.011 0.000 1.464 95 c CA 0.225 56.541 56.329 -0.022 0.000 1.337 95 c CB 0.500 42.997 42.510 -0.021 0.000 1.740 95 c HN 1.236 nan 8.230 nan 0.000 0.450 96 N N 0.924 119.630 118.700 0.010 0.000 1.167 96 N HA -0.280 4.456 4.740 -0.007 0.000 0.140 96 N C 0.373 175.880 175.510 -0.005 0.000 0.473 96 N CA 2.773 55.835 53.050 0.021 0.000 0.991 96 N CB -0.615 37.884 38.487 0.020 0.000 1.437 96 N HN 0.873 nan 8.380 nan 0.000 0.473 97 D N -1.177 119.220 120.400 -0.005 0.000 2.224 97 D HA 0.018 4.654 4.640 -0.007 0.000 0.205 97 D C 1.689 177.969 176.300 -0.033 0.000 0.965 97 D CA 1.359 55.349 54.000 -0.018 0.000 0.852 97 D CB -0.406 40.398 40.800 0.005 0.000 0.947 97 D HN 0.423 nan 8.370 nan 0.000 0.494 98 T N 0.866 115.405 114.554 -0.025 0.000 2.612 98 T HA -0.135 4.211 4.350 -0.007 0.000 0.259 98 T C 1.923 176.596 174.700 -0.043 0.000 1.065 98 T CA 0.481 62.567 62.100 -0.024 0.000 1.167 98 T CB -0.593 68.258 68.868 -0.029 0.000 0.863 98 T HN 0.040 nan 8.240 nan 0.000 0.407 99 L N 1.122 122.312 121.223 -0.056 0.000 2.197 99 L HA -0.186 4.150 4.340 -0.007 0.000 0.215 99 L C 2.511 179.272 176.870 -0.182 0.000 1.095 99 L CA 1.751 56.550 54.840 -0.068 0.000 0.764 99 L CB -0.533 41.508 42.059 -0.030 0.000 0.897 99 L HN 0.318 nan 8.230 nan 0.000 0.436 100 Q N -1.237 118.388 119.800 -0.292 0.000 1.961 100 Q HA -0.212 4.124 4.340 -0.007 0.000 0.197 100 Q C 2.148 177.996 176.000 -0.253 0.000 0.977 100 Q CA 1.560 57.015 55.803 -0.581 0.000 0.830 100 Q CB -0.194 28.223 28.738 -0.535 0.000 0.896 100 Q HN 0.598 nan 8.270 nan 0.000 0.437 101 Q N 0.222 119.958 119.800 -0.106 0.000 2.242 101 Q HA -0.216 4.120 4.340 -0.007 0.000 0.211 101 Q C 2.152 178.202 176.000 0.083 0.000 0.992 101 Q CA 1.471 57.274 55.803 0.001 0.000 0.889 101 Q CB -0.190 28.570 28.738 0.038 0.000 0.913 101 Q HN 0.445 nan 8.270 nan 0.000 0.422 102 L N -0.551 120.738 121.223 0.110 0.000 2.109 102 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 102 L C 2.371 179.476 176.870 0.392 0.000 1.086 102 L CA 0.611 55.618 54.840 0.278 0.000 0.760 102 L CB -0.378 41.801 42.059 0.201 0.000 0.910 102 L HN 0.364 nan 8.230 nan 0.000 0.437 103 M N -0.298 119.464 119.600 0.270 0.000 2.279 103 M HA -0.154 4.322 4.480 -0.007 0.000 0.264 103 M C 1.996 178.466 176.300 0.283 0.000 1.062 103 M CA 1.560 57.118 55.300 0.430 0.000 1.099 103 M CB -0.696 32.064 32.600 0.266 0.000 1.394 103 M HN 0.303 nan 8.290 nan 0.000 0.426 104 E N -0.610 119.677 120.200 0.144 0.000 2.033 104 E HA -0.096 4.250 4.350 -0.007 0.000 0.189 104 E C 2.128 178.747 176.600 0.031 0.000 0.979 104 E CA 0.947 57.398 56.400 0.086 0.000 0.802 104 E CB 0.009 29.743 29.700 0.056 0.000 0.763 104 E HN 0.215 nan 8.360 nan 0.000 0.449 105 V N 0.813 120.736 119.914 0.016 0.000 2.358 105 V HA -0.195 3.921 4.120 -0.007 0.000 0.246 105 V C 1.539 177.460 176.094 -0.288 0.000 1.047 105 V CA 1.484 63.719 62.300 -0.107 0.000 1.035 105 V CB -0.387 31.337 31.823 -0.166 0.000 0.658 105 V HN 0.183 nan 8.190 nan 0.000 0.452 106 F N 0.349 120.091 119.950 -0.348 0.000 2.695 106 F HA 0.244 4.767 4.527 -0.006 0.000 0.301 106 F C 1.192 176.439 175.800 -0.921 0.000 1.182 106 F CA -0.163 57.349 58.000 -0.814 0.000 1.412 106 F CB -0.509 37.965 39.000 -0.877 0.000 1.056 106 F HN -0.004 nan 8.300 nan 0.000 0.522 107 K N -0.391 119.821 120.400 -0.314 0.000 3.071 107 K HA -0.256 4.060 4.320 -0.007 0.000 0.262 107 K C 0.484 176.966 176.600 -0.196 0.000 0.977 107 K CA 0.436 56.616 56.287 -0.178 0.000 0.721 107 K CB -2.150 30.299 32.500 -0.086 0.000 1.293 107 K HN 0.324 nan 8.250 nan 0.000 0.475 108 F N 0.961 120.990 119.950 0.131 0.000 2.293 108 F HA -0.066 4.458 4.527 -0.006 0.000 0.297 108 F C 1.502 177.386 175.800 0.140 0.000 1.089 108 F CA 0.869 58.946 58.000 0.128 0.000 1.377 108 F CB -0.086 38.982 39.000 0.112 0.000 1.051 108 F HN 0.114 nan 8.300 nan 0.000 0.511 109 D N -0.836 119.742 120.400 0.297 0.000 2.845 109 D HA 0.111 4.747 4.640 -0.007 0.000 0.235 109 D C 0.615 177.017 176.300 0.170 0.000 1.158 109 D CA 0.178 54.325 54.000 0.245 0.000 0.990 109 D CB -0.201 40.762 40.800 0.272 0.000 1.094 109 D HN 0.092 nan 8.370 nan 0.000 0.486 110 T N -0.822 113.830 114.554 0.164 0.000 3.051 110 T HA 0.185 4.531 4.350 -0.007 0.000 0.254 110 T C 1.027 175.804 174.700 0.129 0.000 0.916 110 T CA -0.235 61.937 62.100 0.119 0.000 0.894 110 T CB 0.383 69.304 68.868 0.089 0.000 1.251 110 T HN 0.210 nan 8.240 nan 0.000 0.517 111 I N 1.875 122.552 120.570 0.178 0.000 2.779 111 I HA 0.410 4.576 4.170 -0.007 0.000 0.285 111 I C 0.372 176.600 176.117 0.185 0.000 1.134 111 I CA -0.089 61.330 61.300 0.198 0.000 1.398 111 I CB 0.952 39.150 38.000 0.329 0.000 1.404 111 I HN 0.085 nan 8.210 nan 0.000 0.587 112 S N 2.148 117.944 115.700 0.160 0.000 2.599 112 S HA 0.450 4.916 4.470 -0.007 0.000 0.287 112 S C -0.323 174.357 174.600 0.133 0.000 1.105 112 S CA -0.234 58.044 58.200 0.131 0.000 0.899 112 S CB 1.228 64.481 63.200 0.088 0.000 1.100 112 S HN 0.641 nan 8.310 nan 0.000 0.482 113 E N 0.335 120.597 120.200 0.103 0.000 2.759 113 E HA -0.132 4.214 4.350 -0.007 0.000 0.280 113 E C -1.285 175.379 176.600 0.105 0.000 1.009 113 E CA 1.102 57.554 56.400 0.087 0.000 0.849 113 E CB -1.292 28.454 29.700 0.078 0.000 1.415 113 E HN 0.552 nan 8.360 nan 0.000 0.412 114 K N -1.402 119.066 120.400 0.113 0.000 2.495 114 K HA 0.711 5.027 4.320 -0.007 0.000 0.268 114 K C -0.295 176.333 176.600 0.047 0.000 1.008 114 K CA -0.374 55.969 56.287 0.094 0.000 0.882 114 K CB 1.456 34.051 32.500 0.159 0.000 1.443 114 K HN 0.075 nan 8.250 nan 0.000 0.447 115 T N -2.857 111.702 114.554 0.007 0.000 2.936 115 T HA 0.195 4.541 4.350 -0.007 0.000 0.282 115 T C 1.182 175.892 174.700 0.017 0.000 1.003 115 T CA -0.352 61.749 62.100 0.002 0.000 1.005 115 T CB 1.565 70.425 68.868 -0.014 0.000 1.097 115 T HN 0.453 nan 8.240 nan 0.000 0.532 116 S N 0.831 116.569 115.700 0.064 0.000 2.392 116 S HA -0.239 4.227 4.470 -0.007 0.000 0.232 116 S C 1.608 176.256 174.600 0.080 0.000 1.041 116 S CA 2.228 60.491 58.200 0.105 0.000 1.026 116 S CB -1.074 62.234 63.200 0.180 0.000 0.845 116 S HN 0.906 nan 8.310 nan 0.000 0.465 117 D N -0.631 119.806 120.400 0.061 0.000 2.347 117 D HA -0.036 4.600 4.640 -0.007 0.000 0.215 117 D C 1.751 178.093 176.300 0.070 0.000 0.976 117 D CA 0.518 54.573 54.000 0.091 0.000 0.884 117 D CB -0.464 40.337 40.800 0.001 0.000 0.915 117 D HN 0.368 nan 8.370 nan 0.000 0.526 118 Q N -0.055 119.705 119.800 -0.066 0.000 2.212 118 Q HA 0.116 4.452 4.340 -0.007 0.000 0.199 118 Q C 1.942 177.680 176.000 -0.437 0.000 0.950 118 Q CA 0.153 55.811 55.803 -0.242 0.000 0.863 118 Q CB -0.273 28.267 28.738 -0.331 0.000 0.944 118 Q HN 0.203 nan 8.270 nan 0.000 0.465 119 I N 0.684 121.048 120.570 -0.342 0.000 2.143 119 I HA -0.351 3.815 4.170 -0.007 0.000 0.245 119 I C 1.933 177.922 176.117 -0.212 0.000 1.068 119 I CA 1.762 62.863 61.300 -0.332 0.000 1.326 119 I CB -0.800 36.920 38.000 -0.468 0.000 1.028 119 I HN 0.400 nan 8.210 nan 0.000 0.412 120 H N -1.686 117.359 119.070 -0.041 0.000 2.489 120 H HA -0.162 4.390 4.556 -0.006 0.000 0.293 120 H C 2.138 177.481 175.328 0.025 0.000 1.066 120 H CA 1.381 57.431 56.048 0.003 0.000 1.305 120 H CB -0.387 29.294 29.762 -0.136 0.000 1.386 120 H HN 0.340 nan 8.280 nan 0.000 0.551 121 F N 1.688 121.607 119.950 -0.053 0.000 2.113 121 F HA -0.159 4.365 4.527 -0.006 0.000 0.297 121 F C 1.909 177.824 175.800 0.192 0.000 1.103 121 F CA 0.755 58.749 58.000 -0.011 0.000 1.248 121 F CB -0.552 38.385 39.000 -0.105 0.000 0.999 121 F HN -0.134 nan 8.300 nan 0.000 0.475 122 F N -0.251 119.674 119.950 -0.042 0.000 2.051 122 F HA -0.157 4.366 4.527 -0.006 0.000 0.296 122 F C 2.441 178.232 175.800 -0.014 0.000 1.122 122 F CA 0.932 58.860 58.000 -0.121 0.000 1.201 122 F CB -2.001 37.006 39.000 0.012 0.000 0.978 122 F HN -0.010 nan 8.300 nan 0.000 0.472 123 F N 0.854 120.931 119.950 0.211 0.000 2.192 123 F HA -0.215 4.308 4.527 -0.006 0.000 0.301 123 F C 2.344 178.246 175.800 0.169 0.000 1.079 123 F CA 0.863 58.985 58.000 0.204 0.000 1.303 123 F CB -0.902 38.257 39.000 0.265 0.000 1.024 123 F HN -0.043 nan 8.300 nan 0.000 0.494 124 A N -0.514 122.492 122.820 0.310 0.000 1.898 124 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 124 A C 2.286 179.924 177.584 0.089 0.000 1.181 124 A CA 1.365 53.483 52.037 0.134 0.000 0.620 124 A CB -0.398 18.595 19.000 -0.011 0.000 0.819 124 A HN 0.153 nan 8.150 nan 0.000 0.442 125 K N -0.646 119.740 120.400 -0.022 0.000 2.228 125 K HA 0.062 4.378 4.320 -0.007 0.000 0.202 125 K C 1.844 178.447 176.600 0.004 0.000 1.051 125 K CA 0.744 56.997 56.287 -0.058 0.000 0.960 125 K CB -0.644 31.736 32.500 -0.199 0.000 0.743 125 K HN 0.497 nan 8.250 nan 0.000 0.458 126 L N 1.954 123.199 121.223 0.036 0.000 1.961 126 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 126 L C 1.568 178.503 176.870 0.109 0.000 1.072 126 L CA 1.708 56.545 54.840 -0.004 0.000 0.749 126 L CB -0.557 41.465 42.059 -0.061 0.000 0.889 126 L HN 0.130 nan 8.230 nan 0.000 0.432 127 N N -0.803 118.083 118.700 0.310 0.000 2.417 127 N HA -0.235 4.501 4.740 -0.007 0.000 0.187 127 N C 1.802 177.559 175.510 0.412 0.000 1.027 127 N CA 1.512 54.877 53.050 0.525 0.000 0.891 127 N CB -0.773 38.009 38.487 0.492 0.000 0.956 127 N HN 0.495 nan 8.380 nan 0.000 0.442 128 C N 0.475 119.901 119.300 0.210 0.000 2.518 128 C HA 0.093 4.549 4.460 -0.007 0.000 0.279 128 C C 2.716 177.770 174.990 0.107 0.000 1.279 128 C CA 0.211 59.312 59.018 0.140 0.000 1.703 128 C CB -0.645 27.137 27.740 0.070 0.000 2.072 128 C HN 0.415 nan 8.230 nan 0.000 0.487 129 R N 0.005 120.530 120.500 0.042 0.000 2.193 129 R HA 0.038 4.374 4.340 -0.007 0.000 0.213 129 R C 1.978 178.248 176.300 -0.049 0.000 1.055 129 R CA 0.711 56.803 56.100 -0.012 0.000 0.995 129 R CB -0.171 30.088 30.300 -0.068 0.000 0.893 129 R HN 0.513 nan 8.270 nan 0.000 0.459 130 L N -0.176 121.002 121.223 -0.075 0.000 1.982 130 L HA -0.114 4.223 4.340 -0.007 0.000 0.206 130 L C 0.230 176.950 176.870 -0.251 0.000 1.078 130 L CA 1.081 55.749 54.840 -0.286 0.000 0.749 130 L CB -0.135 41.568 42.059 -0.593 0.000 0.894 130 L HN 0.099 nan 8.230 nan 0.000 0.436 131 Y N 0.570 120.890 120.300 0.033 0.000 2.714 131 Y HA 0.286 4.832 4.550 -0.006 0.000 0.333 131 Y C 0.832 176.755 175.900 0.039 0.000 1.220 131 Y CA -0.472 57.655 58.100 0.045 0.000 1.513 131 Y CB -0.269 38.226 38.460 0.059 0.000 1.435 131 Y HN 0.202 nan 8.280 nan 0.000 0.489 132 R N -1.657 118.925 120.500 0.138 0.000 1.964 132 R HA 0.083 4.419 4.340 -0.007 0.000 0.068 132 R C -0.216 176.121 176.300 0.062 0.000 0.690 132 R CA -0.513 55.644 56.100 0.095 0.000 2.117 132 R CB -0.169 30.181 30.300 0.083 0.000 1.033 132 R HN -0.056 nan 8.270 nan 0.000 0.513 133 K N 1.757 122.182 120.400 0.042 0.000 2.285 133 K HA 0.261 4.577 4.320 -0.007 0.000 0.255 133 K C 1.114 177.740 176.600 0.043 0.000 1.000 133 K CA 1.124 57.427 56.287 0.026 0.000 0.887 133 K CB 0.356 32.852 32.500 -0.006 0.000 0.997 133 K HN 0.418 nan 8.250 nan 0.000 0.510 134 A N 0.967 123.812 122.820 0.042 0.000 3.367 134 A HA -0.434 3.882 4.320 -0.007 0.000 0.270 134 A C 1.010 178.626 177.584 0.053 0.000 1.135 134 A CA 2.636 54.705 52.037 0.053 0.000 0.990 134 A CB -1.922 17.118 19.000 0.066 0.000 1.026 134 A HN 1.050 nan 8.150 nan 0.000 0.763 135 N N -2.471 116.259 118.700 0.050 0.000 2.869 135 N HA -0.292 4.444 4.740 -0.007 0.000 0.185 135 N C 0.143 175.682 175.510 0.047 0.000 0.446 135 N CA 2.751 55.829 53.050 0.046 0.000 1.773 135 N CB -1.314 37.198 38.487 0.041 0.000 1.411 135 N HN 0.809 nan 8.380 nan 0.000 0.389 136 K N -0.053 120.373 120.400 0.044 0.000 3.045 136 K HA 0.362 4.678 4.320 -0.007 0.000 0.211 136 K C 0.118 176.744 176.600 0.043 0.000 1.141 136 K CA 0.338 56.649 56.287 0.040 0.000 1.036 136 K CB 0.818 33.337 32.500 0.032 0.000 0.851 136 K HN 0.493 nan 8.250 nan 0.000 0.462 137 S N -1.026 114.707 115.700 0.055 0.000 3.049 137 S HA 0.158 4.624 4.470 -0.007 0.000 0.182 137 S C 0.815 175.454 174.600 0.064 0.000 0.725 137 S CA -0.188 58.050 58.200 0.063 0.000 0.811 137 S CB 0.104 63.351 63.200 0.079 0.000 0.801 137 S HN -0.014 nan 8.310 nan 0.000 0.627 138 S N 2.192 117.945 115.700 0.089 0.000 2.489 138 S HA 0.397 4.863 4.470 -0.007 0.000 0.277 138 S C -0.364 174.304 174.600 0.115 0.000 1.230 138 S CA -0.485 57.780 58.200 0.109 0.000 1.053 138 S CB 0.696 63.996 63.200 0.167 0.000 0.955 138 S HN 0.459 nan 8.310 nan 0.000 0.488 139 K N 4.889 125.349 120.400 0.100 0.000 2.244 139 K HA 0.339 4.655 4.320 -0.007 0.000 0.263 139 K C -1.073 175.686 176.600 0.265 0.000 1.103 139 K CA -0.256 56.116 56.287 0.141 0.000 0.966 139 K CB 0.106 32.666 32.500 0.101 0.000 1.429 139 K HN 0.529 nan 8.250 nan 0.000 0.434 140 L N 5.407 126.788 121.223 0.263 0.000 2.313 140 L HA 0.575 4.911 4.340 -0.007 0.000 0.283 140 L C -1.357 175.725 176.870 0.353 0.000 1.013 140 L CA -0.777 54.245 54.840 0.305 0.000 0.816 140 L CB 1.800 43.943 42.059 0.140 0.000 1.236 140 L HN 0.446 nan 8.230 nan 0.000 0.419 141 V N 3.512 123.679 119.914 0.422 0.000 3.048 141 V HA 0.609 4.725 4.120 -0.007 0.000 0.303 141 V C -1.038 175.187 176.094 0.218 0.000 1.214 141 V CA -0.186 62.316 62.300 0.337 0.000 0.984 141 V CB 2.797 34.722 31.823 0.170 0.000 1.054 141 V HN 0.850 nan 8.190 nan 0.000 0.430 142 S N 2.991 118.616 115.700 -0.126 0.000 2.632 142 S HA 0.988 5.454 4.470 -0.007 0.000 0.289 142 S C -0.902 173.589 174.600 -0.181 0.000 1.115 142 S CA 0.163 58.232 58.200 -0.218 0.000 0.889 142 S CB 1.870 64.718 63.200 -0.586 0.000 1.116 142 S HN 1.906 nan 8.310 nan 0.000 0.486 143 A N 2.938 125.709 122.820 -0.081 0.000 2.517 143 A HA 0.763 5.079 4.320 -0.007 0.000 0.297 143 A C -1.489 176.169 177.584 0.123 0.000 1.050 143 A CA -0.825 51.229 52.037 0.028 0.000 0.694 143 A CB 1.231 20.252 19.000 0.036 0.000 1.277 143 A HN 0.726 nan 8.150 nan 0.000 0.400 144 N N 1.076 119.862 118.700 0.144 0.000 2.265 144 N HA 0.748 5.484 4.740 -0.007 0.000 0.300 144 N C -0.747 174.818 175.510 0.091 0.000 1.148 144 N CA -0.526 52.587 53.050 0.105 0.000 0.772 144 N CB 2.489 40.963 38.487 -0.021 0.000 1.434 144 N HN 0.812 nan 8.380 nan 0.000 0.481 145 R N 0.873 121.381 120.500 0.014 0.000 2.687 145 R HA 0.415 4.751 4.340 -0.007 0.000 0.265 145 R C -1.905 174.265 176.300 -0.218 0.000 1.048 145 R CA -0.526 55.440 56.100 -0.222 0.000 0.884 145 R CB 1.200 31.159 30.300 -0.569 0.000 1.258 145 R HN 0.472 nan 8.270 nan 0.000 0.469 146 L N 3.068 124.013 121.223 -0.464 0.000 2.341 146 L HA 0.558 4.894 4.340 -0.007 0.000 0.278 146 L C -1.082 175.408 176.870 -0.634 0.000 1.005 146 L CA -0.653 53.966 54.840 -0.367 0.000 0.818 146 L CB 1.628 43.438 42.059 -0.415 0.000 1.259 146 L HN 0.456 nan 8.230 nan 0.000 0.418 147 F N 1.512 121.371 119.950 -0.152 0.000 2.311 147 F HA 0.568 5.092 4.527 -0.007 0.000 0.371 147 F C 0.830 176.708 175.800 0.131 0.000 1.083 147 F CA -0.758 57.225 58.000 -0.029 0.000 1.113 147 F CB 1.392 40.448 39.000 0.093 0.000 1.349 147 F HN 0.395 nan 8.300 nan 0.000 0.470 148 G N 1.174 109.969 108.800 -0.008 0.000 2.434 148 G HA2 0.342 4.298 3.960 -0.007 0.000 0.330 148 G HA3 0.342 4.298 3.960 -0.007 0.000 0.330 148 G C -1.161 173.760 174.900 0.034 0.000 1.155 148 G CA -0.570 44.615 45.100 0.142 0.000 0.917 148 G HN 0.385 nan 8.290 nan 0.000 0.493 149 D N -0.224 120.294 120.400 0.196 0.000 2.423 149 D HA 0.041 4.677 4.640 -0.007 0.000 0.238 149 D C 1.462 177.720 176.300 -0.070 0.000 1.142 149 D CA -0.010 53.928 54.000 -0.102 0.000 0.884 149 D CB 1.119 41.980 40.800 0.101 0.000 1.199 149 D HN 0.327 nan 8.370 nan 0.000 0.438 150 K N 0.748 121.054 120.400 -0.157 0.000 1.985 150 K HA -0.161 4.155 4.320 -0.007 0.000 0.210 150 K C 1.993 178.535 176.600 -0.097 0.000 1.047 150 K CA 1.625 57.843 56.287 -0.116 0.000 0.932 150 K CB -0.145 32.282 32.500 -0.120 0.000 0.716 150 K HN 0.565 nan 8.250 nan 0.000 0.439 151 S N 0.416 116.060 115.700 -0.093 0.000 2.423 151 S HA -0.075 4.391 4.470 -0.007 0.000 0.231 151 S C 0.994 175.508 174.600 -0.143 0.000 1.014 151 S CA 0.353 58.495 58.200 -0.095 0.000 0.965 151 S CB -0.346 62.813 63.200 -0.067 0.000 0.785 151 S HN 0.080 nan 8.310 nan 0.000 0.495 152 L N 1.759 122.855 121.223 -0.212 0.000 2.466 152 L HA 0.347 4.683 4.340 -0.007 0.000 0.257 152 L C 0.215 176.790 176.870 -0.492 0.000 1.189 152 L CA -0.024 54.592 54.840 -0.373 0.000 0.813 152 L CB 0.780 42.523 42.059 -0.526 0.000 1.118 152 L HN 0.079 nan 8.230 nan 0.000 0.471 153 T N 0.802 115.057 114.554 -0.498 0.000 2.823 153 T HA 0.594 4.940 4.350 -0.007 0.000 0.279 153 T C -0.756 173.647 174.700 -0.495 0.000 0.998 153 T CA -0.340 61.540 62.100 -0.367 0.000 0.994 153 T CB 0.804 69.566 68.868 -0.177 0.000 0.960 153 T HN 0.046 nan 8.240 nan 0.000 0.448 154 F N 1.383 121.337 119.950 0.005 0.000 2.523 154 F HA 0.420 4.943 4.527 -0.006 0.000 0.329 154 F C 0.992 176.821 175.800 0.050 0.000 1.061 154 F CA -1.401 56.630 58.000 0.051 0.000 0.967 154 F CB 0.921 39.964 39.000 0.071 0.000 1.218 154 F HN 0.367 nan 8.300 nan 0.000 0.480 155 N N 1.473 120.348 118.700 0.290 0.000 2.356 155 N HA -0.066 4.670 4.740 -0.007 0.000 0.252 155 N C 0.881 176.478 175.510 0.146 0.000 1.241 155 N CA 0.500 53.652 53.050 0.170 0.000 0.861 155 N CB 0.588 39.169 38.487 0.157 0.000 1.075 155 N HN 0.699 nan 8.380 nan 0.000 0.461 156 E N 0.707 120.950 120.200 0.071 0.000 2.274 156 E HA -0.107 4.239 4.350 -0.007 0.000 0.194 156 E C 1.250 177.861 176.600 0.019 0.000 0.996 156 E CA 1.114 57.532 56.400 0.030 0.000 0.840 156 E CB 0.179 29.883 29.700 0.007 0.000 0.772 156 E HN 0.678 nan 8.360 nan 0.000 0.491 157 T N 0.286 114.864 114.554 0.040 0.000 2.732 157 T HA -0.205 4.141 4.350 -0.007 0.000 0.261 157 T C 1.744 176.479 174.700 0.059 0.000 1.040 157 T CA 0.966 63.082 62.100 0.028 0.000 1.145 157 T CB -0.690 68.192 68.868 0.023 0.000 0.866 157 T HN 0.155 nan 8.240 nan 0.000 0.427 158 Y N 2.635 122.904 120.300 -0.052 0.000 2.040 158 Y HA -0.250 4.296 4.550 -0.007 0.000 0.275 158 Y C 2.587 178.437 175.900 -0.083 0.000 1.171 158 Y CA 1.458 59.514 58.100 -0.073 0.000 1.123 158 Y CB -1.088 37.340 38.460 -0.053 0.000 0.963 158 Y HN 0.277 nan 8.280 nan 0.000 0.493 159 Q N -0.456 119.223 119.800 -0.202 0.000 2.173 159 Q HA -0.243 4.094 4.340 -0.007 0.000 0.208 159 Q C 1.698 177.572 176.000 -0.211 0.000 0.989 159 Q CA 1.928 57.552 55.803 -0.298 0.000 0.872 159 Q CB -0.214 28.427 28.738 -0.162 0.000 0.909 159 Q HN 0.570 nan 8.270 nan 0.000 0.420 160 D N 0.047 120.374 120.400 -0.121 0.000 2.146 160 D HA -0.065 4.571 4.640 -0.007 0.000 0.209 160 D C 1.790 178.029 176.300 -0.100 0.000 0.973 160 D CA 0.507 54.448 54.000 -0.097 0.000 0.860 160 D CB -0.260 40.502 40.800 -0.064 0.000 1.015 160 D HN 0.051 nan 8.370 nan 0.000 0.465 161 I N 1.197 121.719 120.570 -0.080 0.000 2.236 161 I HA -0.277 3.890 4.170 -0.007 0.000 0.249 161 I C 2.266 178.312 176.117 -0.118 0.000 1.102 161 I CA 1.210 62.454 61.300 -0.094 0.000 1.365 161 I CB -0.527 37.428 38.000 -0.075 0.000 1.051 161 I HN -0.117 nan 8.210 nan 0.000 0.420 162 S N -0.463 115.168 115.700 -0.115 0.000 2.325 162 S HA -0.206 4.260 4.470 -0.007 0.000 0.213 162 S C 1.910 176.451 174.600 -0.098 0.000 1.031 162 S CA 1.100 59.242 58.200 -0.097 0.000 0.984 162 S CB -0.435 62.609 63.200 -0.261 0.000 0.939 162 S HN 0.557 nan 8.310 nan 0.000 0.438 163 E N 0.581 120.693 120.200 -0.147 0.000 2.492 163 E HA -0.188 4.158 4.350 -0.007 0.000 0.204 163 E C 1.442 177.992 176.600 -0.083 0.000 1.073 163 E CA 0.546 56.875 56.400 -0.118 0.000 0.887 163 E CB -0.031 29.587 29.700 -0.136 0.000 0.813 163 E HN 0.349 nan 8.360 nan 0.000 0.562 164 L N -1.637 119.533 121.223 -0.089 0.000 2.670 164 L HA 0.078 4.414 4.340 -0.007 0.000 0.177 164 L C 2.021 178.832 176.870 -0.099 0.000 1.181 164 L CA 0.521 55.314 54.840 -0.079 0.000 0.856 164 L CB -0.551 41.462 42.059 -0.076 0.000 1.205 164 L HN -0.092 nan 8.230 nan 0.000 0.506 165 V N -0.129 119.670 119.914 -0.192 0.000 2.407 165 V HA -0.248 3.868 4.120 -0.007 0.000 0.248 165 V C 1.384 177.242 176.094 -0.394 0.000 1.055 165 V CA 1.945 64.037 62.300 -0.347 0.000 1.049 165 V CB -0.564 30.914 31.823 -0.576 0.000 0.662 165 V HN 0.584 nan 8.190 nan 0.000 0.455 166 Y N -0.530 119.741 120.300 -0.049 0.000 2.660 166 Y HA 0.505 5.051 4.550 -0.007 0.000 0.254 166 Y C 1.692 177.542 175.900 -0.083 0.000 1.176 166 Y CA -0.324 57.729 58.100 -0.078 0.000 1.195 166 Y CB -0.005 38.382 38.460 -0.122 0.000 1.190 166 Y HN 0.219 nan 8.280 nan 0.000 0.535 167 G N 1.064 109.883 108.800 0.033 0.000 2.269 167 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.277 167 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.277 167 G C 0.416 175.303 174.900 -0.022 0.000 1.008 167 G CA 0.386 45.484 45.100 -0.003 0.000 0.774 167 G HN 0.662 nan 8.290 nan 0.000 0.511 168 A N 0.047 122.846 122.820 -0.035 0.000 2.415 168 A HA 0.614 4.930 4.320 -0.007 0.000 0.309 168 A C 0.626 178.098 177.584 -0.186 0.000 1.356 168 A CA -0.114 51.862 52.037 -0.100 0.000 0.998 168 A CB 0.308 19.246 19.000 -0.103 0.000 1.145 168 A HN 0.378 nan 8.150 nan 0.000 0.545 169 K N 2.037 122.313 120.400 -0.206 0.000 2.276 169 K HA 0.352 4.668 4.320 -0.007 0.000 0.283 169 K C -0.171 176.207 176.600 -0.370 0.000 1.044 169 K CA -0.281 55.857 56.287 -0.249 0.000 0.944 169 K CB 0.973 33.352 32.500 -0.203 0.000 1.012 169 K HN 0.766 nan 8.250 nan 0.000 0.472 170 L N 2.928 123.929 121.223 -0.369 0.000 2.371 170 L HA 0.192 4.528 4.340 -0.007 0.000 0.272 170 L C -0.616 175.989 176.870 -0.442 0.000 1.124 170 L CA -0.057 54.515 54.840 -0.446 0.000 0.816 170 L CB 0.910 42.734 42.059 -0.392 0.000 1.129 170 L HN 0.637 nan 8.230 nan 0.000 0.448 171 Q N 6.553 126.001 119.800 -0.587 0.000 2.310 171 Q HA 0.502 4.838 4.340 -0.007 0.000 0.270 171 Q C -2.614 173.161 176.000 -0.375 0.000 1.025 171 Q CA -2.245 53.256 55.803 -0.503 0.000 0.772 171 Q CB 2.123 30.443 28.738 -0.697 0.000 1.253 171 Q HN 0.452 nan 8.270 nan 0.000 0.450 172 P HA 0.052 nan 4.420 nan 0.000 0.269 172 P C -1.010 176.162 177.300 -0.214 0.000 1.252 172 P CA -0.061 62.929 63.100 -0.184 0.000 0.780 172 P CB 0.531 32.155 31.700 -0.128 0.000 0.829 173 L N 3.431 124.451 121.223 -0.338 0.000 2.342 173 L HA 0.342 4.678 4.340 -0.007 0.000 0.271 173 L C 0.646 177.193 176.870 -0.539 0.000 1.008 173 L CA -0.219 54.373 54.840 -0.413 0.000 0.818 173 L CB 1.902 43.683 42.059 -0.464 0.000 1.296 173 L HN 0.323 nan 8.230 nan 0.000 0.427 174 D N 2.324 122.540 120.400 -0.306 0.000 2.558 174 D HA 0.030 4.666 4.640 -0.007 0.000 0.221 174 D C 0.937 177.171 176.300 -0.110 0.000 1.143 174 D CA -0.177 53.707 54.000 -0.193 0.000 1.010 174 D CB 0.216 40.968 40.800 -0.081 0.000 1.068 174 D HN 0.227 nan 8.370 nan 0.000 0.511 175 F N 1.467 121.441 119.950 0.039 0.000 2.234 175 F HA -0.065 4.458 4.527 -0.007 0.000 0.299 175 F C 2.230 178.048 175.800 0.029 0.000 1.087 175 F CA 0.698 58.721 58.000 0.038 0.000 1.340 175 F CB -0.268 38.761 39.000 0.049 0.000 1.031 175 F HN 0.205 nan 8.300 nan 0.000 0.500 176 K N 0.199 120.698 120.400 0.165 0.000 2.007 176 K HA -0.123 4.193 4.320 -0.007 0.000 0.206 176 K C 1.971 178.614 176.600 0.072 0.000 1.047 176 K CA 1.503 57.854 56.287 0.107 0.000 0.937 176 K CB -0.300 32.243 32.500 0.071 0.000 0.718 176 K HN 0.265 nan 8.250 nan 0.000 0.438 177 E N 0.961 121.190 120.200 0.047 0.000 2.005 177 E HA -0.076 4.270 4.350 -0.007 0.000 0.191 177 E C 0.092 176.717 176.600 0.043 0.000 0.987 177 E CA 0.881 57.301 56.400 0.034 0.000 0.814 177 E CB 0.043 29.752 29.700 0.016 0.000 0.772 177 E HN 0.167 nan 8.360 nan 0.000 0.453 178 N N -0.151 118.576 118.700 0.046 0.000 2.816 178 N HA 0.228 4.964 4.740 -0.007 0.000 0.236 178 N C -0.265 175.297 175.510 0.087 0.000 1.076 178 N CA -0.021 53.060 53.050 0.052 0.000 0.902 178 N CB 1.535 40.043 38.487 0.034 0.000 1.149 178 N HN 0.143 nan 8.380 nan 0.000 0.506 179 A N 1.264 124.146 122.820 0.103 0.000 1.834 179 A HA -0.221 4.095 4.320 -0.007 0.000 0.216 179 A C 1.993 179.643 177.584 0.110 0.000 1.203 179 A CA 1.558 53.680 52.037 0.142 0.000 0.621 179 A CB -0.670 18.387 19.000 0.096 0.000 0.841 179 A HN 0.562 nan 8.150 nan 0.000 0.446 180 E N -0.433 119.804 120.200 0.061 0.000 2.119 180 E HA -0.344 4.002 4.350 -0.007 0.000 0.221 180 E C 2.158 178.782 176.600 0.041 0.000 1.062 180 E CA 2.454 58.877 56.400 0.037 0.000 0.894 180 E CB -0.444 29.270 29.700 0.024 0.000 0.785 180 E HN 0.672 nan 8.360 nan 0.000 0.472 181 Q N -0.784 119.042 119.800 0.044 0.000 2.368 181 Q HA -0.149 4.187 4.340 -0.007 0.000 0.210 181 Q C 1.874 177.908 176.000 0.056 0.000 0.982 181 Q CA 1.548 57.374 55.803 0.039 0.000 0.884 181 Q CB -0.046 28.711 28.738 0.031 0.000 0.933 181 Q HN 0.252 nan 8.270 nan 0.000 0.460 182 S N -0.185 115.572 115.700 0.096 0.000 2.406 182 S HA -0.077 4.389 4.470 -0.007 0.000 0.224 182 S C 1.660 176.332 174.600 0.120 0.000 1.030 182 S CA 0.809 59.100 58.200 0.153 0.000 0.958 182 S CB -0.158 63.226 63.200 0.306 0.000 0.811 182 S HN 0.417 nan 8.310 nan 0.000 0.489 183 R N 1.701 122.243 120.500 0.070 0.000 2.081 183 R HA -0.079 4.257 4.340 -0.007 0.000 0.235 183 R C 2.277 178.556 176.300 -0.036 0.000 1.131 183 R CA 1.373 57.462 56.100 -0.017 0.000 0.960 183 R CB -0.556 29.718 30.300 -0.043 0.000 0.856 183 R HN 0.343 nan 8.270 nan 0.000 0.436 184 A N 1.224 124.039 122.820 -0.008 0.000 1.834 184 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 184 A C 2.485 180.069 177.584 0.000 0.000 1.203 184 A CA 2.056 54.088 52.037 -0.008 0.000 0.621 184 A CB -1.354 17.649 19.000 0.006 0.000 0.841 184 A HN 0.567 nan 8.150 nan 0.000 0.446 185 A N -0.429 122.407 122.820 0.026 0.000 1.958 185 A HA -0.194 4.122 4.320 -0.007 0.000 0.221 185 A C 2.155 179.756 177.584 0.028 0.000 1.178 185 A CA 1.855 53.925 52.037 0.054 0.000 0.642 185 A CB -0.747 18.302 19.000 0.082 0.000 0.816 185 A HN 0.559 nan 8.150 nan 0.000 0.453 186 I N -0.484 120.036 120.570 -0.084 0.000 2.090 186 I HA -0.287 3.879 4.170 -0.007 0.000 0.236 186 I C 2.308 178.339 176.117 -0.143 0.000 1.064 186 I CA 1.481 62.578 61.300 -0.339 0.000 1.324 186 I CB -0.591 37.142 38.000 -0.444 0.000 1.044 186 I HN 0.325 nan 8.210 nan 0.000 0.399 187 N N 1.224 119.865 118.700 -0.098 0.000 2.069 187 N HA -0.231 4.505 4.740 -0.007 0.000 0.196 187 N C 1.631 177.134 175.510 -0.012 0.000 1.024 187 N CA 1.543 54.558 53.050 -0.059 0.000 0.869 187 N CB -0.405 38.046 38.487 -0.060 0.000 1.035 187 N HN 0.187 nan 8.380 nan 0.000 0.434 188 K N 0.363 120.771 120.400 0.015 0.000 2.515 188 K HA -0.050 4.266 4.320 -0.007 0.000 0.196 188 K C 1.536 178.195 176.600 0.099 0.000 1.038 188 K CA 0.063 56.370 56.287 0.033 0.000 0.967 188 K CB -0.512 32.010 32.500 0.037 0.000 0.780 188 K HN 0.477 nan 8.250 nan 0.000 0.483 189 W N 0.311 121.569 121.300 -0.071 0.000 2.418 189 W HA -0.176 4.480 4.660 -0.006 0.000 0.319 189 W C 1.278 177.776 176.519 -0.035 0.000 1.183 189 W CA 0.777 58.110 57.345 -0.019 0.000 1.327 189 W CB -0.385 29.056 29.460 -0.030 0.000 1.163 189 W HN -0.166 nan 8.180 nan 0.000 0.479 190 V N 2.429 122.250 119.914 -0.155 0.000 2.311 190 V HA -0.443 3.673 4.120 -0.007 0.000 0.256 190 V C 2.512 178.438 176.094 -0.279 0.000 1.077 190 V CA 2.658 64.799 62.300 -0.266 0.000 1.067 190 V CB -1.383 30.397 31.823 -0.071 0.000 0.659 190 V HN 0.290 nan 8.190 nan 0.000 0.451 191 S N -0.105 115.484 115.700 -0.185 0.000 2.363 191 S HA -0.286 4.180 4.470 -0.007 0.000 0.218 191 S C 1.857 176.325 174.600 -0.220 0.000 1.035 191 S CA 1.884 59.987 58.200 -0.163 0.000 1.043 191 S CB -0.785 62.353 63.200 -0.103 0.000 0.986 191 S HN 0.702 nan 8.310 nan 0.000 0.423 192 N N 0.757 119.318 118.700 -0.231 0.000 2.430 192 N HA -0.123 4.613 4.740 -0.007 0.000 0.186 192 N C 1.229 176.527 175.510 -0.352 0.000 1.032 192 N CA 0.666 53.567 53.050 -0.249 0.000 0.893 192 N CB 0.040 38.412 38.487 -0.191 0.000 0.957 192 N HN 0.167 nan 8.380 nan 0.000 0.442 193 K N -0.099 120.019 120.400 -0.471 0.000 2.076 193 K HA -0.026 4.290 4.320 -0.007 0.000 0.204 193 K C 1.490 177.896 176.600 -0.323 0.000 1.051 193 K CA 1.014 57.006 56.287 -0.491 0.000 0.949 193 K CB -0.784 31.280 32.500 -0.725 0.000 0.726 193 K HN 0.265 nan 8.250 nan 0.000 0.443 194 T N 0.272 114.690 114.554 -0.228 0.000 3.268 194 T HA 0.138 4.484 4.350 -0.007 0.000 0.244 194 T C -0.073 174.547 174.700 -0.135 0.000 0.915 194 T CA -0.339 61.739 62.100 -0.036 0.000 0.935 194 T CB -0.160 68.734 68.868 0.042 0.000 1.110 194 T HN 0.083 nan 8.240 nan 0.000 0.573 195 E N 0.654 120.607 120.200 -0.411 0.000 2.449 195 E HA -0.318 4.028 4.350 -0.007 0.000 0.244 195 E C 1.236 177.715 176.600 -0.202 0.000 1.306 195 E CA 1.270 57.437 56.400 -0.389 0.000 0.712 195 E CB -1.856 27.462 29.700 -0.636 0.000 1.239 195 E HN 1.145 nan 8.360 nan 0.000 0.400 196 G N -0.833 107.864 108.800 -0.171 0.000 2.211 196 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.201 196 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.201 196 G C 0.984 175.775 174.900 -0.181 0.000 0.997 196 G CA 0.306 45.314 45.100 -0.154 0.000 0.652 196 G HN 0.258 nan 8.290 nan 0.000 0.500 197 R N -0.044 120.328 120.500 -0.213 0.000 2.100 197 R HA 0.343 4.679 4.340 -0.007 0.000 0.220 197 R C 1.197 177.417 176.300 -0.132 0.000 1.091 197 R CA 0.879 56.774 56.100 -0.342 0.000 0.986 197 R CB 0.028 29.920 30.300 -0.681 0.000 0.888 197 R HN 0.422 nan 8.270 nan 0.000 0.444 198 I N 1.566 122.102 120.570 -0.057 0.000 2.307 198 I HA 0.163 4.329 4.170 -0.007 0.000 0.289 198 I C 0.948 177.042 176.117 -0.038 0.000 1.021 198 I CA 0.138 61.433 61.300 -0.009 0.000 1.224 198 I CB 0.844 38.853 38.000 0.016 0.000 1.376 198 I HN 0.243 nan 8.210 nan 0.000 0.470 199 T N 1.151 115.691 114.554 -0.024 0.000 3.499 199 T HA 0.108 4.454 4.350 -0.007 0.000 0.227 199 T C 0.647 175.323 174.700 -0.039 0.000 0.946 199 T CA 0.074 62.153 62.100 -0.035 0.000 1.368 199 T CB -0.289 68.562 68.868 -0.028 0.000 1.227 199 T HN 0.278 nan 8.240 nan 0.000 0.398 200 D N 2.218 122.598 120.400 -0.032 0.000 2.982 200 D HA 0.283 4.919 4.640 -0.007 0.000 0.238 200 D C 1.680 177.931 176.300 -0.081 0.000 1.168 200 D CA -0.053 53.913 54.000 -0.057 0.000 0.947 200 D CB -0.032 40.740 40.800 -0.046 0.000 1.147 200 D HN 0.343 nan 8.370 nan 0.000 0.450 201 V N -0.847 119.018 119.914 -0.082 0.000 2.295 201 V HA -0.155 3.961 4.120 -0.007 0.000 0.246 201 V C 1.223 177.189 176.094 -0.214 0.000 1.049 201 V CA 0.799 63.045 62.300 -0.090 0.000 1.024 201 V CB -0.437 31.348 31.823 -0.063 0.000 0.648 201 V HN 0.275 nan 8.190 nan 0.000 0.447 202 I N 3.541 123.962 120.570 -0.248 0.000 2.304 202 I HA 0.364 4.530 4.170 -0.007 0.000 0.291 202 I C -2.256 173.626 176.117 -0.392 0.000 1.018 202 I CA -2.421 58.628 61.300 -0.419 0.000 1.260 202 I CB 0.882 38.715 38.000 -0.279 0.000 1.390 202 I HN 0.189 nan 8.210 nan 0.000 0.475 203 P HA 0.054 nan 4.420 nan 0.000 0.271 203 P C 0.859 178.032 177.300 -0.213 0.000 1.233 203 P CA -0.094 62.809 63.100 -0.328 0.000 0.789 203 P CB 0.531 32.021 31.700 -0.350 0.000 0.951 204 S N 0.612 116.241 115.700 -0.118 0.000 2.400 204 S HA -0.190 4.276 4.470 -0.007 0.000 0.232 204 S C 0.994 175.562 174.600 -0.054 0.000 1.025 204 S CA 1.266 59.423 58.200 -0.072 0.000 0.993 204 S CB -0.838 62.339 63.200 -0.040 0.000 0.808 204 S HN 0.602 nan 8.310 nan 0.000 0.478 205 E N 0.637 120.810 120.200 -0.045 0.000 2.569 205 E HA 0.481 4.827 4.350 -0.007 0.000 0.205 205 E C 1.480 178.082 176.600 0.003 0.000 1.006 205 E CA 0.214 56.608 56.400 -0.010 0.000 0.985 205 E CB 0.361 30.070 29.700 0.015 0.000 1.060 205 E HN 0.599 nan 8.360 nan 0.000 0.460 206 A N 1.161 123.957 122.820 -0.040 0.000 1.872 206 A HA -0.012 4.304 4.320 -0.007 0.000 0.214 206 A C 1.183 178.767 177.584 0.001 0.000 1.187 206 A CA 0.599 52.644 52.037 0.014 0.000 0.614 206 A CB 0.045 18.969 19.000 -0.128 0.000 0.826 206 A HN 0.102 nan 8.150 nan 0.000 0.442 207 I N 0.629 121.161 120.570 -0.063 0.000 2.713 207 I HA 0.293 4.459 4.170 -0.007 0.000 0.300 207 I C -0.059 176.030 176.117 -0.047 0.000 1.009 207 I CA -0.223 61.011 61.300 -0.109 0.000 1.305 207 I CB 0.603 38.525 38.000 -0.129 0.000 1.430 207 I HN 0.637 nan 8.210 nan 0.000 0.546 208 N N 2.197 120.870 118.700 -0.046 0.000 3.378 208 N HA 0.100 4.836 4.740 -0.007 0.000 0.294 208 N C 0.071 175.616 175.510 0.058 0.000 1.544 208 N CA -0.552 52.510 53.050 0.019 0.000 0.872 208 N CB 0.670 39.174 38.487 0.027 0.000 1.670 208 N HN 0.351 nan 8.380 nan 0.000 0.551 209 E N -0.108 120.136 120.200 0.074 0.000 2.204 209 E HA -0.084 4.262 4.350 -0.007 0.000 0.194 209 E C 1.275 177.938 176.600 0.105 0.000 0.989 209 E CA 0.560 57.019 56.400 0.098 0.000 0.824 209 E CB -0.105 29.639 29.700 0.073 0.000 0.756 209 E HN 0.543 nan 8.360 nan 0.000 0.477 210 L N 2.018 123.290 121.223 0.081 0.000 2.599 210 L HA 0.072 4.409 4.340 -0.007 0.000 0.230 210 L C -0.113 176.804 176.870 0.079 0.000 1.141 210 L CA 0.776 55.668 54.840 0.086 0.000 0.877 210 L CB -0.658 41.453 42.059 0.086 0.000 1.009 210 L HN -0.136 nan 8.230 nan 0.000 0.447 211 T N 0.220 114.800 114.554 0.043 0.000 2.834 211 T HA 0.166 4.512 4.350 -0.007 0.000 0.298 211 T C 1.440 176.223 174.700 0.139 0.000 0.966 211 T CA -0.231 61.831 62.100 -0.063 0.000 1.141 211 T CB 2.028 70.637 68.868 -0.431 0.000 0.905 211 T HN 0.026 nan 8.240 nan 0.000 0.535 212 V N 3.887 123.873 119.914 0.121 0.000 2.398 212 V HA 0.291 4.407 4.120 -0.007 0.000 0.236 212 V C 0.888 177.235 176.094 0.420 0.000 1.054 212 V CA 0.732 63.210 62.300 0.297 0.000 1.060 212 V CB -0.185 31.771 31.823 0.221 0.000 0.707 212 V HN 0.622 nan 8.190 nan 0.000 0.480 213 L N -0.836 120.498 121.223 0.185 0.000 2.257 213 L HA 0.681 5.017 4.340 -0.007 0.000 0.257 213 L C -1.684 175.190 176.870 0.007 0.000 1.033 213 L CA -0.582 54.337 54.840 0.132 0.000 0.835 213 L CB 2.657 44.690 42.059 -0.043 0.000 1.398 213 L HN -0.038 nan 8.230 nan 0.000 0.429 214 V N 2.528 122.473 119.914 0.051 0.000 2.674 214 V HA 0.222 4.338 4.120 -0.007 0.000 0.279 214 V C -0.637 175.496 176.094 0.064 0.000 1.051 214 V CA -0.490 61.819 62.300 0.014 0.000 0.912 214 V CB 1.609 33.444 31.823 0.019 0.000 1.044 214 V HN 0.412 nan 8.190 nan 0.000 0.464 215 L N 4.651 125.848 121.223 -0.043 0.000 2.436 215 L HA 0.735 5.071 4.340 -0.007 0.000 0.265 215 L C 0.006 176.855 176.870 -0.034 0.000 1.168 215 L CA -0.025 54.775 54.840 -0.066 0.000 0.815 215 L CB 1.182 43.144 42.059 -0.162 0.000 1.109 215 L HN 0.363 nan 8.230 nan 0.000 0.462 216 V N 1.097 121.010 119.914 -0.001 0.000 2.924 216 V HA 0.426 4.542 4.120 -0.007 0.000 0.300 216 V C -1.028 175.108 176.094 0.070 0.000 1.227 216 V CA -0.740 61.591 62.300 0.052 0.000 0.954 216 V CB 2.353 34.273 31.823 0.161 0.000 1.055 216 V HN 0.897 nan 8.190 nan 0.000 0.429 217 N N 1.763 120.482 118.700 0.031 0.000 2.265 217 N HA 0.874 5.610 4.740 -0.007 0.000 0.300 217 N C -0.982 174.544 175.510 0.027 0.000 1.148 217 N CA 0.038 53.100 53.050 0.020 0.000 0.772 217 N CB 2.583 41.037 38.487 -0.055 0.000 1.434 217 N HN 0.858 nan 8.380 nan 0.000 0.481 218 T N 0.238 114.806 114.554 0.024 0.000 3.032 218 T HA 0.555 4.901 4.350 -0.007 0.000 0.312 218 T C -0.802 173.918 174.700 0.033 0.000 1.078 218 T CA -0.774 61.326 62.100 0.000 0.000 1.028 218 T CB 0.214 69.046 68.868 -0.060 0.000 1.091 218 T HN 0.372 nan 8.240 nan 0.000 0.457 219 I N 2.463 123.086 120.570 0.089 0.000 2.740 219 I HA 0.662 4.828 4.170 -0.007 0.000 0.303 219 I C -1.271 175.055 176.117 0.348 0.000 1.044 219 I CA -1.294 60.121 61.300 0.191 0.000 1.064 219 I CB 2.468 40.545 38.000 0.130 0.000 1.249 219 I HN 0.803 nan 8.210 nan 0.000 0.433 220 Y N 4.405 124.860 120.300 0.258 0.000 2.571 220 Y HA 0.645 5.191 4.550 -0.006 0.000 0.341 220 Y C -1.813 174.291 175.900 0.341 0.000 1.076 220 Y CA -1.003 57.248 58.100 0.252 0.000 1.029 220 Y CB 2.269 40.782 38.460 0.088 0.000 1.308 220 Y HN 0.438 nan 8.280 nan 0.000 0.461 221 F N 4.865 124.547 119.950 -0.448 0.000 2.635 221 F HA 0.576 5.098 4.527 -0.007 0.000 0.314 221 F C -2.186 173.280 175.800 -0.556 0.000 1.119 221 F CA -0.843 56.983 58.000 -0.290 0.000 1.000 221 F CB 1.598 40.495 39.000 -0.172 0.000 1.278 221 F HN 0.435 nan 8.300 nan 0.000 0.446 222 K N 4.296 124.074 120.400 -1.037 0.000 2.687 222 K HA 0.689 5.005 4.320 -0.007 0.000 0.249 222 K C -1.193 174.757 176.600 -1.083 0.000 0.994 222 K CA -0.516 55.142 56.287 -1.048 0.000 0.913 222 K CB 1.523 33.807 32.500 -0.360 0.000 1.202 222 K HN 1.011 nan 8.250 nan 0.000 0.460 223 G N 3.551 111.450 108.800 -1.501 0.000 2.481 223 G HA2 0.585 4.541 3.960 -0.007 0.000 0.315 223 G HA3 0.585 4.541 3.960 -0.007 0.000 0.315 223 G C -1.197 173.544 174.900 -0.264 0.000 1.231 223 G CA -0.790 43.862 45.100 -0.746 0.000 0.968 223 G HN 0.455 nan 8.290 nan 0.000 0.482 224 L N 0.337 121.581 121.223 0.035 0.000 2.334 224 L HA 0.424 4.760 4.340 -0.007 0.000 0.275 224 L C -0.344 176.655 176.870 0.214 0.000 1.036 224 L CA -0.879 53.993 54.840 0.052 0.000 0.807 224 L CB 1.692 43.782 42.059 0.051 0.000 1.231 224 L HN 0.580 nan 8.230 nan 0.000 0.438 225 W N 2.446 123.778 121.300 0.054 0.000 2.216 225 W HA 0.101 4.758 4.660 -0.004 0.000 0.326 225 W C 1.424 177.941 176.519 -0.003 0.000 1.319 225 W CA -0.324 56.958 57.345 -0.105 0.000 1.213 225 W CB 0.604 29.927 29.460 -0.229 0.000 1.171 225 W HN 0.565 nan 8.180 nan 0.000 0.557 226 K N 1.114 121.684 120.400 0.284 0.000 2.281 226 K HA -0.135 4.181 4.320 -0.007 0.000 0.203 226 K C -0.041 176.664 176.600 0.176 0.000 1.046 226 K CA 1.177 57.588 56.287 0.207 0.000 0.938 226 K CB 0.022 32.639 32.500 0.194 0.000 0.737 226 K HN 0.373 nan 8.250 nan 0.000 0.458 227 S N 1.730 117.552 115.700 0.204 0.000 2.356 227 S HA 0.185 4.651 4.470 -0.007 0.000 0.171 227 S C -1.416 173.277 174.600 0.155 0.000 1.399 227 S CA -1.273 57.022 58.200 0.158 0.000 1.225 227 S CB 1.075 64.372 63.200 0.162 0.000 1.271 227 S HN 0.141 nan 8.310 nan 0.000 0.427 228 K N 1.123 121.618 120.400 0.158 0.000 2.344 228 K HA 0.386 4.702 4.320 -0.007 0.000 0.260 228 K C -0.448 176.292 176.600 0.233 0.000 0.988 228 K CA -0.125 56.246 56.287 0.141 0.000 0.909 228 K CB -0.032 32.566 32.500 0.164 0.000 0.968 228 K HN 0.270 nan 8.250 nan 0.000 0.505 229 F N -0.463 119.464 119.950 -0.038 0.000 2.399 229 F HA 0.411 4.935 4.527 -0.005 0.000 0.328 229 F C 0.812 176.604 175.800 -0.014 0.000 1.084 229 F CA -1.644 56.305 58.000 -0.085 0.000 1.053 229 F CB 1.582 40.523 39.000 -0.097 0.000 1.209 229 F HN 0.527 nan 8.300 nan 0.000 0.502 230 S N 2.220 118.024 115.700 0.172 0.000 2.475 230 S HA 0.431 4.897 4.470 -0.007 0.000 0.298 230 S C -1.825 172.843 174.600 0.113 0.000 1.119 230 S CA -1.660 56.607 58.200 0.112 0.000 1.085 230 S CB 1.570 64.805 63.200 0.059 0.000 1.028 230 S HN 0.225 nan 8.310 nan 0.000 0.489 231 P HA -0.165 nan 4.420 nan 0.000 0.215 231 P C 1.153 178.503 177.300 0.084 0.000 1.153 231 P CA 1.356 64.513 63.100 0.095 0.000 0.853 231 P CB 0.020 31.766 31.700 0.077 0.000 0.788 232 E N -0.331 119.911 120.200 0.072 0.000 2.086 232 E HA -0.249 4.097 4.350 -0.007 0.000 0.200 232 E C 1.267 177.915 176.600 0.079 0.000 1.012 232 E CA 1.496 57.935 56.400 0.065 0.000 0.812 232 E CB -1.216 28.517 29.700 0.054 0.000 0.743 232 E HN 0.217 nan 8.360 nan 0.000 0.453 233 N N 0.358 119.118 118.700 0.100 0.000 2.521 233 N HA -0.007 4.729 4.740 -0.007 0.000 0.188 233 N C -0.395 175.210 175.510 0.159 0.000 1.146 233 N CA 0.724 53.867 53.050 0.154 0.000 0.893 233 N CB 0.216 38.834 38.487 0.218 0.000 0.975 233 N HN 0.110 nan 8.380 nan 0.000 0.451 234 T N 3.112 117.741 114.554 0.125 0.000 2.723 234 T HA 0.235 4.581 4.350 -0.007 0.000 0.297 234 T C 0.587 175.347 174.700 0.100 0.000 0.925 234 T CA -0.612 61.564 62.100 0.127 0.000 1.030 234 T CB 0.725 69.675 68.868 0.136 0.000 0.905 234 T HN 0.166 nan 8.240 nan 0.000 0.502 235 R N 2.261 122.817 120.500 0.094 0.000 2.758 235 R HA 0.487 4.823 4.340 -0.007 0.000 0.265 235 R C -0.876 175.466 176.300 0.071 0.000 1.016 235 R CA -1.108 55.032 56.100 0.066 0.000 1.040 235 R CB 1.265 31.588 30.300 0.039 0.000 1.152 235 R HN 0.394 nan 8.270 nan 0.000 0.503 236 K N 1.838 122.273 120.400 0.058 0.000 2.231 236 K HA 0.164 4.480 4.320 -0.007 0.000 0.255 236 K C -0.550 176.086 176.600 0.059 0.000 1.108 236 K CA -0.316 56.009 56.287 0.064 0.000 0.997 236 K CB 0.804 33.339 32.500 0.058 0.000 1.549 236 K HN 0.467 nan 8.250 nan 0.000 0.419 237 E N 1.125 121.364 120.200 0.066 0.000 2.435 237 E HA 0.126 4.472 4.350 -0.007 0.000 0.254 237 E C -0.761 175.892 176.600 0.089 0.000 1.289 237 E CA -0.181 56.255 56.400 0.060 0.000 0.983 237 E CB 0.443 30.176 29.700 0.056 0.000 1.010 237 E HN 0.278 nan 8.360 nan 0.000 0.509 238 L N 1.431 122.706 121.223 0.087 0.000 2.305 238 L HA 0.386 4.722 4.340 -0.007 0.000 0.284 238 L C -1.337 175.633 176.870 0.165 0.000 1.013 238 L CA -0.309 54.603 54.840 0.119 0.000 0.819 238 L CB 0.599 42.708 42.059 0.084 0.000 1.227 238 L HN 0.424 nan 8.230 nan 0.000 0.417 239 F N 5.911 125.894 119.950 0.056 0.000 2.329 239 F HA 0.281 4.805 4.527 -0.005 0.000 0.362 239 F C -0.647 175.192 175.800 0.064 0.000 1.113 239 F CA -0.645 57.386 58.000 0.052 0.000 1.212 239 F CB 0.156 39.169 39.000 0.022 0.000 1.509 239 F HN 0.527 nan 8.300 nan 0.000 0.546 240 Y N 5.786 126.021 120.300 -0.109 0.000 2.537 240 Y HA 0.220 4.766 4.550 -0.007 0.000 0.339 240 Y C -0.031 175.783 175.900 -0.143 0.000 1.066 240 Y CA -0.587 57.470 58.100 -0.071 0.000 1.357 240 Y CB 0.241 38.647 38.460 -0.090 0.000 1.175 240 Y HN 0.334 nan 8.280 nan 0.000 0.525 241 K N 6.029 126.130 120.400 -0.498 0.000 2.379 241 K HA 0.357 4.673 4.320 -0.007 0.000 0.284 241 K C 0.078 176.253 176.600 -0.707 0.000 1.044 241 K CA 0.011 56.068 56.287 -0.383 0.000 0.974 241 K CB 0.513 32.955 32.500 -0.097 0.000 0.962 241 K HN 0.844 nan 8.250 nan 0.000 0.474 242 A N 3.248 125.829 122.820 -0.397 0.000 2.462 242 A HA 0.020 4.336 4.320 -0.007 0.000 0.243 242 A C 0.452 177.942 177.584 -0.158 0.000 1.076 242 A CA 0.071 51.971 52.037 -0.228 0.000 0.773 242 A CB 0.105 19.059 19.000 -0.077 0.000 1.010 242 A HN 0.998 nan 8.150 nan 0.000 0.493 243 D N -0.001 120.348 120.400 -0.085 0.000 3.012 243 D HA -0.171 4.465 4.640 -0.007 0.000 0.222 243 D C 0.549 176.806 176.300 -0.071 0.000 1.167 243 D CA 1.975 55.947 54.000 -0.046 0.000 0.854 243 D CB -1.117 39.666 40.800 -0.028 0.000 1.107 243 D HN 1.185 nan 8.370 nan 0.000 0.421 244 G N -0.470 108.242 108.800 -0.146 0.000 2.726 244 G HA2 0.427 4.383 3.960 -0.007 0.000 0.198 244 G HA3 0.427 4.383 3.960 -0.007 0.000 0.198 244 G C -0.410 174.396 174.900 -0.158 0.000 1.195 244 G CA 0.029 45.055 45.100 -0.123 0.000 0.951 244 G HN 0.212 nan 8.290 nan 0.000 0.532 245 E N -0.306 119.822 120.200 -0.120 0.000 3.099 245 E HA 0.569 4.915 4.350 -0.007 0.000 0.259 245 E C 0.015 176.563 176.600 -0.087 0.000 1.274 245 E CA -0.180 56.183 56.400 -0.062 0.000 1.111 245 E CB 0.817 30.512 29.700 -0.008 0.000 1.327 245 E HN 0.531 nan 8.360 nan 0.000 0.652 246 S N -0.884 114.835 115.700 0.033 0.000 2.585 246 S HA 0.497 4.963 4.470 -0.007 0.000 0.277 246 S C -0.432 174.216 174.600 0.079 0.000 1.241 246 S CA -0.948 57.307 58.200 0.091 0.000 1.041 246 S CB 1.203 64.477 63.200 0.124 0.000 0.987 246 S HN 0.619 nan 8.310 nan 0.000 0.512 247 c N 2.217 120.892 118.600 0.125 0.000 3.086 247 c HA 0.752 5.318 4.570 -0.007 0.000 0.311 247 c C -0.520 173.662 174.090 0.154 0.000 1.260 247 c CA -0.521 55.887 56.329 0.133 0.000 1.426 247 c CB 1.475 44.086 42.510 0.168 0.000 1.826 247 c HN 1.059 nan 8.230 nan 0.000 0.474 248 S N 3.184 118.946 115.700 0.103 0.000 2.415 248 S HA 0.686 5.152 4.470 -0.007 0.000 0.313 248 S C -0.082 174.568 174.600 0.083 0.000 1.067 248 S CA -0.306 57.951 58.200 0.094 0.000 1.099 248 S CB 0.994 64.233 63.200 0.066 0.000 0.991 248 S HN 1.222 nan 8.310 nan 0.000 0.491 249 A N 2.913 125.806 122.820 0.121 0.000 2.286 249 A HA 0.773 5.089 4.320 -0.007 0.000 0.286 249 A C 0.242 177.884 177.584 0.097 0.000 1.097 249 A CA -0.779 51.318 52.037 0.100 0.000 0.821 249 A CB 0.707 19.815 19.000 0.179 0.000 1.076 249 A HN 0.694 nan 8.150 nan 0.000 0.490 250 S N 0.793 116.554 115.700 0.101 0.000 2.745 250 S HA 0.431 4.897 4.470 -0.007 0.000 0.283 250 S C -0.618 174.068 174.600 0.143 0.000 1.170 250 S CA -0.235 58.032 58.200 0.112 0.000 1.119 250 S CB 0.513 63.777 63.200 0.107 0.000 1.035 250 S HN 0.662 nan 8.310 nan 0.000 0.483 251 M N 3.952 123.637 119.600 0.142 0.000 2.318 251 M HA 0.569 5.045 4.480 -0.007 0.000 0.347 251 M C -0.672 175.738 176.300 0.185 0.000 1.175 251 M CA -0.067 55.336 55.300 0.171 0.000 1.075 251 M CB 0.845 33.543 32.600 0.163 0.000 1.614 251 M HN 0.541 nan 8.290 nan 0.000 0.456 252 M N 3.104 122.820 119.600 0.193 0.000 2.654 252 M HA 0.522 4.998 4.480 -0.007 0.000 0.310 252 M C -1.311 174.954 176.300 -0.058 0.000 1.211 252 M CA -0.722 54.660 55.300 0.137 0.000 0.947 252 M CB 1.830 34.642 32.600 0.353 0.000 1.647 252 M HN 0.652 nan 8.290 nan 0.000 0.481 253 Y N 0.856 120.897 120.300 -0.432 0.000 2.552 253 Y HA 0.610 5.155 4.550 -0.008 0.000 0.337 253 Y C -1.849 173.622 175.900 -0.714 0.000 1.094 253 Y CA -0.712 56.982 58.100 -0.676 0.000 1.028 253 Y CB 1.585 39.766 38.460 -0.465 0.000 1.321 253 Y HN 0.776 nan 8.280 nan 0.000 0.456 254 Q N 2.699 121.592 119.800 -1.513 0.000 2.647 254 Q HA 0.479 4.815 4.340 -0.007 0.000 0.283 254 Q C -2.260 173.241 176.000 -0.832 0.000 0.943 254 Q CA -1.131 53.906 55.803 -1.277 0.000 0.813 254 Q CB 2.468 30.692 28.738 -0.855 0.000 1.477 254 Q HN 0.769 nan 8.270 nan 0.000 0.393 255 E N 0.479 120.358 120.200 -0.535 0.000 2.238 255 E HA 0.879 5.225 4.350 -0.007 0.000 0.267 255 E C -0.526 175.955 176.600 -0.199 0.000 0.887 255 E CA -0.794 55.457 56.400 -0.249 0.000 0.769 255 E CB 2.151 31.765 29.700 -0.143 0.000 1.187 255 E HN 0.972 nan 8.360 nan 0.000 0.416 256 G N 1.451 110.134 108.800 -0.194 0.000 2.342 256 G HA2 0.209 4.165 3.960 -0.007 0.000 0.297 256 G HA3 0.209 4.165 3.960 -0.007 0.000 0.297 256 G C -1.635 172.922 174.900 -0.572 0.000 1.313 256 G CA -1.097 43.771 45.100 -0.386 0.000 0.830 256 G HN 0.445 nan 8.290 nan 0.000 0.506 257 K N -0.120 119.859 120.400 -0.702 0.000 2.227 257 K HA 0.675 4.991 4.320 -0.007 0.000 0.280 257 K C -1.343 174.761 176.600 -0.826 0.000 1.041 257 K CA -0.260 55.698 56.287 -0.548 0.000 0.905 257 K CB 0.541 32.863 32.500 -0.297 0.000 1.068 257 K HN 0.245 nan 8.250 nan 0.000 0.470 258 F N 0.881 120.819 119.950 -0.018 0.000 2.662 258 F HA 0.409 4.930 4.527 -0.009 0.000 0.312 258 F C -0.022 175.810 175.800 0.053 0.000 1.113 258 F CA -0.998 57.009 58.000 0.012 0.000 0.951 258 F CB 1.333 40.336 39.000 0.003 0.000 1.344 258 F HN 0.227 nan 8.300 nan 0.000 0.462 259 R N 1.343 122.024 120.500 0.301 0.000 2.267 259 R HA 0.396 4.732 4.340 -0.007 0.000 0.319 259 R C -1.480 174.965 176.300 0.242 0.000 1.067 259 R CA -0.277 55.947 56.100 0.207 0.000 0.936 259 R CB 0.794 31.184 30.300 0.149 0.000 1.006 259 R HN 0.667 nan 8.270 nan 0.000 0.452 260 Y N 1.879 122.216 120.300 0.063 0.000 2.677 260 Y HA 0.612 5.153 4.550 -0.015 0.000 0.334 260 Y C -1.365 174.536 175.900 0.002 0.000 1.154 260 Y CA -1.306 56.810 58.100 0.028 0.000 1.070 260 Y CB 1.847 40.329 38.460 0.036 0.000 1.294 260 Y HN 0.532 nan 8.280 nan 0.000 0.475 261 R N 2.187 122.271 120.500 -0.692 0.000 2.833 261 R HA 0.347 4.683 4.340 -0.007 0.000 0.259 261 R C -2.365 173.479 176.300 -0.760 0.000 1.047 261 R CA -0.715 55.144 56.100 -0.401 0.000 0.916 261 R CB 1.048 31.233 30.300 -0.192 0.000 1.259 261 R HN 0.838 nan 8.270 nan 0.000 0.482 262 R N 4.137 124.430 120.500 -0.344 0.000 2.312 262 R HA 0.404 4.740 4.340 -0.007 0.000 0.310 262 R C 0.192 176.349 176.300 -0.237 0.000 1.064 262 R CA -0.462 55.472 56.100 -0.277 0.000 0.983 262 R CB 0.530 30.820 30.300 -0.016 0.000 1.139 262 R HN 0.562 nan 8.270 nan 0.000 0.536 263 V N 1.587 121.269 119.914 -0.387 0.000 3.923 263 V HA 0.500 4.616 4.120 -0.007 0.000 0.264 263 V C 0.651 176.609 176.094 -0.227 0.000 0.897 263 V CA -0.223 61.843 62.300 -0.391 0.000 0.882 263 V CB 0.027 31.274 31.823 -0.960 0.000 1.206 263 V HN 0.699 nan 8.190 nan 0.000 0.396 264 A N -0.484 122.251 122.820 -0.143 0.000 2.450 264 A HA 0.493 4.809 4.320 -0.007 0.000 0.255 264 A C 0.686 178.254 177.584 -0.026 0.000 1.096 264 A CA 0.592 52.619 52.037 -0.016 0.000 0.778 264 A CB -0.675 18.384 19.000 0.099 0.000 1.031 264 A HN 1.268 nan 8.150 nan 0.000 0.494 265 E N 0.643 120.834 120.200 -0.013 0.000 4.157 265 E HA -0.222 4.124 4.350 -0.007 0.000 0.351 265 E C 0.875 177.458 176.600 -0.027 0.000 0.691 265 E CA 1.109 57.505 56.400 -0.007 0.000 1.380 265 E CB -1.798 27.913 29.700 0.019 0.000 1.727 265 E HN 2.295 nan 8.360 nan 0.000 0.402 266 G N -0.287 108.480 108.800 -0.055 0.000 2.176 266 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.232 266 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.232 266 G C 0.293 175.139 174.900 -0.091 0.000 0.986 266 G CA 0.147 45.214 45.100 -0.056 0.000 0.643 266 G HN 0.224 nan 8.290 nan 0.000 0.522 267 T N 2.619 117.087 114.554 -0.144 0.000 2.765 267 T HA 0.375 4.721 4.350 -0.007 0.000 0.284 267 T C 0.602 175.123 174.700 -0.299 0.000 0.946 267 T CA 0.537 62.514 62.100 -0.206 0.000 1.185 267 T CB 0.595 69.294 68.868 -0.281 0.000 0.887 267 T HN 0.513 nan 8.240 nan 0.000 0.532 268 Q N 1.899 121.566 119.800 -0.222 0.000 2.293 268 Q HA 0.539 4.875 4.340 -0.007 0.000 0.251 268 Q C -0.645 175.147 176.000 -0.347 0.000 0.930 268 Q CA -0.643 54.985 55.803 -0.292 0.000 0.893 268 Q CB 1.451 30.137 28.738 -0.087 0.000 1.215 268 Q HN 0.369 nan 8.270 nan 0.000 0.425 269 V N 3.839 123.444 119.914 -0.516 0.000 2.498 269 V HA 0.265 4.381 4.120 -0.007 0.000 0.283 269 V C -1.235 174.687 176.094 -0.286 0.000 1.015 269 V CA -0.588 61.499 62.300 -0.355 0.000 0.867 269 V CB 1.423 32.985 31.823 -0.436 0.000 1.025 269 V HN 0.575 nan 8.190 nan 0.000 0.441 270 L N 3.794 124.957 121.223 -0.100 0.000 2.334 270 L HA 0.820 5.156 4.340 -0.007 0.000 0.276 270 L C -0.341 176.541 176.870 0.020 0.000 1.014 270 L CA 0.107 54.952 54.840 0.008 0.000 0.815 270 L CB 1.885 43.979 42.059 0.059 0.000 1.268 270 L HN 0.726 nan 8.230 nan 0.000 0.428 271 E N 4.572 124.798 120.200 0.044 0.000 2.176 271 E HA 0.463 4.809 4.350 -0.007 0.000 0.267 271 E C -1.678 174.928 176.600 0.009 0.000 0.893 271 E CA -0.611 55.823 56.400 0.057 0.000 0.761 271 E CB 1.302 31.057 29.700 0.092 0.000 1.133 271 E HN 0.806 nan 8.360 nan 0.000 0.409 272 L N 7.302 128.513 121.223 -0.020 0.000 2.321 272 L HA 0.394 4.731 4.340 -0.007 0.000 0.272 272 L C -2.033 174.859 176.870 0.036 0.000 1.050 272 L CA -2.171 52.604 54.840 -0.107 0.000 0.893 272 L CB 0.901 42.831 42.059 -0.214 0.000 1.272 272 L HN 0.448 nan 8.230 nan 0.000 0.435 273 P HA -0.031 nan 4.420 nan 0.000 0.263 273 P C -0.523 176.855 177.300 0.129 0.000 1.195 273 P CA 0.219 63.415 63.100 0.159 0.000 0.762 273 P CB 0.488 32.304 31.700 0.193 0.000 0.799 274 F N 2.834 122.932 119.950 0.247 0.000 2.378 274 F HA 0.186 4.710 4.527 -0.005 0.000 0.319 274 F C 2.093 177.993 175.800 0.166 0.000 1.155 274 F CA -0.124 58.000 58.000 0.207 0.000 1.157 274 F CB 0.528 39.635 39.000 0.178 0.000 1.252 274 F HN 0.203 nan 8.300 nan 0.000 0.550 275 K N 1.670 122.293 120.400 0.371 0.000 2.063 275 K HA -0.040 4.276 4.320 -0.007 0.000 0.208 275 K C 1.075 177.797 176.600 0.204 0.000 1.048 275 K CA 1.099 57.524 56.287 0.231 0.000 0.928 275 K CB -0.756 31.850 32.500 0.176 0.000 0.713 275 K HN 0.693 nan 8.250 nan 0.000 0.442 276 G N 1.071 110.007 108.800 0.227 0.000 2.778 276 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.287 276 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.287 276 G C 0.044 175.053 174.900 0.182 0.000 0.747 276 G CA -0.090 45.112 45.100 0.169 0.000 1.961 276 G HN 0.275 nan 8.290 nan 0.000 0.539 277 D N 2.004 122.497 120.400 0.156 0.000 2.424 277 D HA -0.188 4.448 4.640 -0.007 0.000 0.213 277 D C 1.592 177.969 176.300 0.128 0.000 0.987 277 D CA 1.750 55.836 54.000 0.143 0.000 0.975 277 D CB 0.306 41.171 40.800 0.108 0.000 0.864 277 D HN 0.592 nan 8.370 nan 0.000 0.483 278 D N -1.385 119.082 120.400 0.111 0.000 2.392 278 D HA 0.035 4.671 4.640 -0.007 0.000 0.206 278 D C 0.474 176.818 176.300 0.073 0.000 1.046 278 D CA -0.223 53.822 54.000 0.075 0.000 0.865 278 D CB 0.193 41.013 40.800 0.034 0.000 0.969 278 D HN 0.144 nan 8.370 nan 0.000 0.509 279 I N 2.002 122.639 120.570 0.112 0.000 2.336 279 I HA 0.397 4.563 4.170 -0.007 0.000 0.292 279 I C -0.064 176.261 176.117 0.346 0.000 0.991 279 I CA -0.285 61.065 61.300 0.082 0.000 1.227 279 I CB 0.919 38.864 38.000 -0.093 0.000 1.366 279 I HN -0.019 nan 8.210 nan 0.000 0.466 280 T N 3.512 118.273 114.554 0.346 0.000 3.172 280 T HA 0.422 4.768 4.350 -0.007 0.000 0.320 280 T C -0.547 174.389 174.700 0.394 0.000 1.085 280 T CA -0.793 61.568 62.100 0.435 0.000 1.052 280 T CB 1.473 70.483 68.868 0.237 0.000 1.107 280 T HN 0.534 nan 8.240 nan 0.000 0.458 281 M N 3.612 123.482 119.600 0.450 0.000 2.228 281 M HA 0.546 5.022 4.480 -0.007 0.000 0.351 281 M C -1.265 175.209 176.300 0.291 0.000 1.233 281 M CA -0.025 55.526 55.300 0.418 0.000 1.129 281 M CB 0.447 33.336 32.600 0.483 0.000 1.604 281 M HN 0.628 nan 8.290 nan 0.000 0.457 282 V N 6.742 126.850 119.914 0.323 0.000 2.540 282 V HA 0.479 4.595 4.120 -0.007 0.000 0.302 282 V C -0.407 175.885 176.094 0.330 0.000 1.035 282 V CA -0.742 61.715 62.300 0.262 0.000 0.873 282 V CB 1.818 33.760 31.823 0.199 0.000 0.992 282 V HN 0.798 nan 8.190 nan 0.000 0.428 283 L N 5.677 127.033 121.223 0.222 0.000 2.325 283 L HA 0.664 5.000 4.340 -0.007 0.000 0.278 283 L C -0.753 176.223 176.870 0.176 0.000 1.023 283 L CA -0.530 54.451 54.840 0.235 0.000 0.811 283 L CB 1.996 44.113 42.059 0.097 0.000 1.249 283 L HN 0.464 nan 8.230 nan 0.000 0.431 284 I N 4.352 125.067 120.570 0.242 0.000 2.500 284 I HA 0.366 4.532 4.170 -0.007 0.000 0.286 284 I C -0.977 175.230 176.117 0.149 0.000 1.063 284 I CA -0.364 61.024 61.300 0.147 0.000 1.062 284 I CB 1.761 39.895 38.000 0.223 0.000 1.223 284 I HN 0.368 nan 8.210 nan 0.000 0.435 285 L N 6.652 127.898 121.223 0.038 0.000 2.362 285 L HA 0.705 5.041 4.340 -0.007 0.000 0.275 285 L C -2.803 174.069 176.870 0.002 0.000 0.998 285 L CA -2.096 52.771 54.840 0.045 0.000 0.820 285 L CB 1.586 43.636 42.059 -0.015 0.000 1.270 285 L HN 0.200 nan 8.230 nan 0.000 0.415 286 P HA 0.175 nan 4.420 nan 0.000 0.277 286 P C -1.037 176.262 177.300 -0.002 0.000 1.240 286 P CA -0.777 62.330 63.100 0.012 0.000 0.798 286 P CB 0.635 32.360 31.700 0.041 0.000 0.979 287 K N 2.228 122.620 120.400 -0.013 0.000 2.440 287 K HA 0.082 4.398 4.320 -0.007 0.000 0.270 287 K C -2.044 174.553 176.600 -0.004 0.000 0.980 287 K CA -1.012 55.268 56.287 -0.012 0.000 0.953 287 K CB -1.245 31.247 32.500 -0.014 0.000 0.925 287 K HN 0.280 nan 8.250 nan 0.000 0.497 288 P HA -0.221 nan 4.420 nan 0.000 0.091 288 P C -1.132 176.165 177.300 -0.004 0.000 0.627 288 P CA 1.036 64.130 63.100 -0.009 0.000 1.112 288 P CB -0.560 31.131 31.700 -0.014 0.000 1.643 289 E N 1.270 121.471 120.200 0.003 0.000 1.961 289 E HA -0.278 4.068 4.350 -0.007 0.000 0.192 289 E C 0.378 176.983 176.600 0.009 0.000 1.520 289 E CA 0.840 57.246 56.400 0.010 0.000 0.629 289 E CB -0.406 29.297 29.700 0.004 0.000 1.008 289 E HN 0.430 nan 8.360 nan 0.000 0.294 290 K N 2.111 122.520 120.400 0.014 0.000 3.163 290 K HA 0.141 4.457 4.320 -0.007 0.000 0.186 290 K C -0.928 175.685 176.600 0.021 0.000 1.111 290 K CA 0.097 56.392 56.287 0.013 0.000 0.918 290 K CB 0.744 33.250 32.500 0.011 0.000 1.059 290 K HN 0.353 nan 8.250 nan 0.000 0.558 291 S N 1.341 117.055 115.700 0.023 0.000 3.209 291 S HA -0.153 4.313 4.470 -0.007 0.000 0.787 291 S C 0.560 175.185 174.600 0.040 0.000 0.904 291 S CA 0.110 58.325 58.200 0.027 0.000 1.341 291 S CB -0.310 62.901 63.200 0.018 0.000 1.100 291 S HN 0.570 nan 8.310 nan 0.000 0.534 292 L N 6.369 127.621 121.223 0.048 0.000 2.072 292 L HA 0.248 4.584 4.340 -0.007 0.000 0.205 292 L C 2.592 179.503 176.870 0.068 0.000 1.079 292 L CA 2.849 57.730 54.840 0.069 0.000 0.752 292 L CB -1.469 40.637 42.059 0.077 0.000 0.906 292 L HN 1.061 nan 8.230 nan 0.000 0.436 293 A N -0.226 122.620 122.820 0.044 0.000 1.940 293 A HA -0.324 3.992 4.320 -0.007 0.000 0.221 293 A C 2.308 179.914 177.584 0.036 0.000 1.190 293 A CA 2.340 54.394 52.037 0.028 0.000 0.647 293 A CB -0.621 18.379 19.000 0.000 0.000 0.821 293 A HN 0.553 nan 8.150 nan 0.000 0.457 294 K N -0.767 119.655 120.400 0.038 0.000 2.074 294 K HA -0.122 4.194 4.320 -0.007 0.000 0.209 294 K C 1.853 178.492 176.600 0.066 0.000 1.048 294 K CA 1.644 57.956 56.287 0.041 0.000 0.926 294 K CB -0.415 32.108 32.500 0.038 0.000 0.713 294 K HN 0.377 nan 8.250 nan 0.000 0.444 295 V N 1.392 121.361 119.914 0.091 0.000 2.453 295 V HA -0.170 3.946 4.120 -0.007 0.000 0.247 295 V C 1.925 178.103 176.094 0.140 0.000 1.048 295 V CA 1.550 63.930 62.300 0.133 0.000 1.049 295 V CB -0.399 31.521 31.823 0.161 0.000 0.672 295 V HN 0.298 nan 8.190 nan 0.000 0.457 296 E N 0.339 120.620 120.200 0.135 0.000 2.118 296 E HA -0.247 4.099 4.350 -0.007 0.000 0.195 296 E C 2.109 178.778 176.600 0.114 0.000 0.992 296 E CA 1.237 57.738 56.400 0.169 0.000 0.804 296 E CB -0.143 29.668 29.700 0.186 0.000 0.741 296 E HN 0.553 nan 8.360 nan 0.000 0.458 297 K N 0.575 121.012 120.400 0.062 0.000 2.515 297 K HA -0.124 4.192 4.320 -0.007 0.000 0.196 297 K C 1.139 177.752 176.600 0.023 0.000 1.038 297 K CA 1.055 57.355 56.287 0.021 0.000 0.967 297 K CB 0.068 32.568 32.500 -0.001 0.000 0.780 297 K HN 0.275 nan 8.250 nan 0.000 0.483 298 E N 0.211 120.438 120.200 0.045 0.000 2.624 298 E HA 0.115 4.461 4.350 -0.007 0.000 0.210 298 E C -0.188 176.416 176.600 0.007 0.000 0.997 298 E CA -0.262 56.153 56.400 0.024 0.000 0.999 298 E CB 0.198 29.921 29.700 0.038 0.000 1.040 298 E HN 0.085 nan 8.360 nan 0.000 0.469 299 L N 2.329 123.573 121.223 0.035 0.000 2.397 299 L HA 0.344 4.680 4.340 -0.007 0.000 0.271 299 L C -0.131 176.729 176.870 -0.015 0.000 1.148 299 L CA 0.346 55.199 54.840 0.021 0.000 0.825 299 L CB 1.276 43.393 42.059 0.097 0.000 1.117 299 L HN 0.331 nan 8.230 nan 0.000 0.456 300 T N 0.185 114.699 114.554 -0.067 0.000 2.830 300 T HA 0.333 4.679 4.350 -0.007 0.000 0.322 300 T C -2.561 172.076 174.700 -0.105 0.000 1.501 300 T CA -1.148 60.911 62.100 -0.067 0.000 1.036 300 T CB 1.770 70.590 68.868 -0.080 0.000 1.379 300 T HN 0.239 nan 8.240 nan 0.000 0.493 301 P HA 0.067 nan 4.420 nan 0.000 0.234 301 P C 1.106 178.332 177.300 -0.123 0.000 1.167 301 P CA 0.571 63.617 63.100 -0.089 0.000 0.763 301 P CB 0.200 31.876 31.700 -0.041 0.000 0.835 302 E N -0.392 119.726 120.200 -0.137 0.000 2.021 302 E HA -0.070 4.276 4.350 -0.007 0.000 0.189 302 E C 2.138 178.587 176.600 -0.253 0.000 0.980 302 E CA 0.926 57.236 56.400 -0.152 0.000 0.803 302 E CB -1.335 28.287 29.700 -0.130 0.000 0.766 302 E HN 0.060 nan 8.360 nan 0.000 0.449 303 V N 3.219 122.914 119.914 -0.364 0.000 2.214 303 V HA -0.251 3.865 4.120 -0.007 0.000 0.247 303 V C 2.569 178.189 176.094 -0.789 0.000 1.051 303 V CA 1.895 63.776 62.300 -0.698 0.000 1.003 303 V CB -0.819 30.574 31.823 -0.717 0.000 0.635 303 V HN 0.284 nan 8.190 nan 0.000 0.447 304 L N 0.178 121.060 121.223 -0.567 0.000 2.270 304 L HA -0.274 4.062 4.340 -0.007 0.000 0.217 304 L C 2.349 179.089 176.870 -0.216 0.000 1.107 304 L CA 2.595 57.210 54.840 -0.374 0.000 0.772 304 L CB -0.555 41.323 42.059 -0.302 0.000 0.902 304 L HN 0.533 nan 8.230 nan 0.000 0.439 305 Q N 0.374 120.055 119.800 -0.198 0.000 2.089 305 Q HA -0.198 4.138 4.340 -0.007 0.000 0.195 305 Q C 2.064 178.029 176.000 -0.058 0.000 0.963 305 Q CA 1.956 57.700 55.803 -0.097 0.000 0.834 305 Q CB -0.157 28.537 28.738 -0.074 0.000 0.906 305 Q HN 0.576 nan 8.270 nan 0.000 0.452 306 E N -0.496 119.632 120.200 -0.120 0.000 2.033 306 E HA -0.224 4.122 4.350 -0.007 0.000 0.199 306 E C 1.703 178.396 176.600 0.156 0.000 1.011 306 E CA 1.595 57.974 56.400 -0.036 0.000 0.815 306 E CB -0.416 29.205 29.700 -0.132 0.000 0.755 306 E HN 0.535 nan 8.360 nan 0.000 0.451 307 W N 0.521 121.792 121.300 -0.049 0.000 2.285 307 W HA -0.294 4.367 4.660 0.002 0.000 0.333 307 W C 2.355 178.841 176.519 -0.054 0.000 1.290 307 W CA 0.418 57.728 57.345 -0.059 0.000 1.234 307 W CB -0.574 28.839 29.460 -0.079 0.000 1.154 307 W HN 0.186 nan 8.180 nan 0.000 0.463 308 L N -0.163 121.187 121.223 0.212 0.000 2.189 308 L HA -0.257 4.079 4.340 -0.007 0.000 0.214 308 L C 1.954 178.874 176.870 0.083 0.000 1.097 308 L CA 1.173 56.074 54.840 0.101 0.000 0.764 308 L CB -0.856 41.230 42.059 0.047 0.000 0.900 308 L HN 0.008 nan 8.230 nan 0.000 0.436 309 D N 0.339 120.789 120.400 0.085 0.000 2.075 309 D HA -0.176 4.460 4.640 -0.007 0.000 0.196 309 D C 1.889 178.231 176.300 0.070 0.000 0.985 309 D CA 1.449 55.488 54.000 0.065 0.000 0.834 309 D CB -0.069 40.762 40.800 0.051 0.000 0.987 309 D HN 0.519 nan 8.370 nan 0.000 0.452 310 E N 0.704 120.957 120.200 0.087 0.000 2.485 310 E HA -0.026 4.320 4.350 -0.007 0.000 0.194 310 E C 0.483 177.119 176.600 0.060 0.000 1.098 310 E CA -0.091 56.354 56.400 0.074 0.000 0.878 310 E CB -0.238 29.514 29.700 0.087 0.000 0.939 310 E HN 0.272 nan 8.360 nan 0.000 0.503 311 L N 1.264 122.523 121.223 0.060 0.000 2.473 311 L HA 0.197 4.533 4.340 -0.007 0.000 0.268 311 L C 0.190 177.099 176.870 0.065 0.000 1.215 311 L CA 0.267 55.135 54.840 0.047 0.000 0.823 311 L CB 0.599 42.689 42.059 0.052 0.000 1.099 311 L HN 0.121 nan 8.230 nan 0.000 0.483 312 E N 0.693 120.945 120.200 0.086 0.000 2.308 312 E HA 0.154 4.500 4.350 -0.007 0.000 0.275 312 E C -1.068 175.600 176.600 0.113 0.000 0.890 312 E CA -0.622 55.831 56.400 0.089 0.000 0.754 312 E CB 1.618 31.366 29.700 0.079 0.000 1.207 312 E HN 0.398 nan 8.360 nan 0.000 0.426 313 E N 3.543 123.792 120.200 0.082 0.000 2.161 313 E HA 0.139 4.485 4.350 -0.007 0.000 0.263 313 E C -0.627 175.999 176.600 0.044 0.000 1.185 313 E CA -0.004 56.438 56.400 0.071 0.000 0.938 313 E CB 0.243 29.966 29.700 0.039 0.000 1.023 313 E HN 0.382 nan 8.360 nan 0.000 0.433 314 M N 4.264 123.896 119.600 0.053 0.000 2.573 314 M HA 0.370 4.846 4.480 -0.007 0.000 0.309 314 M C -0.830 175.430 176.300 -0.066 0.000 1.202 314 M CA -0.661 54.630 55.300 -0.016 0.000 0.975 314 M CB 1.525 34.084 32.600 -0.068 0.000 1.600 314 M HN 0.428 nan 8.290 nan 0.000 0.479 315 M N 5.525 125.069 119.600 -0.094 0.000 2.088 315 M HA 0.512 4.988 4.480 -0.007 0.000 0.346 315 M C -1.669 174.559 176.300 -0.121 0.000 1.111 315 M CA -0.669 54.562 55.300 -0.115 0.000 1.017 315 M CB -0.141 32.402 32.600 -0.096 0.000 1.568 315 M HN 0.771 nan 8.290 nan 0.000 0.445 316 L N 2.967 124.125 121.223 -0.107 0.000 2.654 316 L HA 0.849 5.185 4.340 -0.007 0.000 0.257 316 L C -1.750 175.091 176.870 -0.048 0.000 1.093 316 L CA -0.987 53.793 54.840 -0.101 0.000 0.903 316 L CB 1.961 43.902 42.059 -0.197 0.000 1.520 316 L HN 0.266 nan 8.230 nan 0.000 0.402 317 V N 1.174 121.060 119.914 -0.047 0.000 2.555 317 V HA 0.675 4.791 4.120 -0.007 0.000 0.302 317 V C -0.294 175.760 176.094 -0.067 0.000 1.038 317 V CA -0.450 61.828 62.300 -0.038 0.000 0.887 317 V CB 2.001 33.855 31.823 0.052 0.000 0.991 317 V HN 0.548 nan 8.190 nan 0.000 0.434 318 V N 3.491 123.280 119.914 -0.208 0.000 2.656 318 V HA 0.527 4.643 4.120 -0.007 0.000 0.307 318 V C -1.074 174.730 176.094 -0.483 0.000 1.051 318 V CA -0.784 61.355 62.300 -0.269 0.000 0.893 318 V CB 1.816 33.455 31.823 -0.307 0.000 0.999 318 V HN 0.952 nan 8.190 nan 0.000 0.426 319 H N 3.776 122.785 119.070 -0.102 0.000 2.866 319 H HA 0.545 5.097 4.556 -0.008 0.000 0.287 319 H C -0.487 174.805 175.328 -0.061 0.000 1.106 319 H CA -0.203 55.806 56.048 -0.065 0.000 1.396 319 H CB 1.214 30.960 29.762 -0.026 0.000 1.469 319 H HN 0.512 nan 8.280 nan 0.000 0.500 320 M N 4.822 124.456 119.600 0.057 0.000 2.268 320 M HA 0.329 4.805 4.480 -0.007 0.000 0.344 320 M C -2.678 173.761 176.300 0.232 0.000 1.106 320 M CA -1.963 53.416 55.300 0.131 0.000 1.010 320 M CB 2.092 34.846 32.600 0.257 0.000 1.649 320 M HN 0.336 nan 8.290 nan 0.000 0.443 321 P HA 0.175 nan 4.420 nan 0.000 0.280 321 P C -1.395 176.191 177.300 0.476 0.000 1.244 321 P CA -0.316 62.936 63.100 0.253 0.000 0.784 321 P CB 0.473 32.240 31.700 0.111 0.000 0.913 322 R N 4.298 125.021 120.500 0.372 0.000 2.234 322 R HA 0.536 4.872 4.340 -0.007 0.000 0.324 322 R C -0.744 175.763 176.300 0.345 0.000 1.054 322 R CA -0.180 56.111 56.100 0.320 0.000 0.912 322 R CB -0.215 30.209 30.300 0.206 0.000 1.030 322 R HN 0.446 nan 8.270 nan 0.000 0.455 323 F N 0.475 120.434 119.950 0.015 0.000 2.745 323 F HA 0.622 5.146 4.527 -0.005 0.000 0.316 323 F C -1.615 174.117 175.800 -0.113 0.000 1.155 323 F CA -1.720 56.250 58.000 -0.050 0.000 0.937 323 F CB 1.146 40.103 39.000 -0.071 0.000 1.361 323 F HN 0.601 nan 8.300 nan 0.000 0.472 324 R N 1.988 122.381 120.500 -0.178 0.000 2.564 324 R HA 0.860 5.197 4.340 -0.007 0.000 0.284 324 R C -2.063 174.091 176.300 -0.244 0.000 1.031 324 R CA -0.661 55.207 56.100 -0.386 0.000 0.904 324 R CB 2.031 32.176 30.300 -0.259 0.000 1.199 324 R HN 1.042 nan 8.270 nan 0.000 0.443 325 I N -1.226 119.108 120.570 -0.393 0.000 2.802 325 I HA 0.616 4.783 4.170 -0.007 0.000 0.298 325 I C -1.172 174.813 176.117 -0.220 0.000 1.176 325 I CA -1.043 60.138 61.300 -0.198 0.000 1.025 325 I CB 2.856 40.812 38.000 -0.075 0.000 1.243 325 I HN 0.669 nan 8.210 nan 0.000 0.424 326 E N 2.582 122.772 120.200 -0.017 0.000 2.256 326 E HA 0.501 4.847 4.350 -0.007 0.000 0.268 326 E C -1.765 174.939 176.600 0.173 0.000 0.877 326 E CA -0.691 55.781 56.400 0.119 0.000 0.757 326 E CB 2.801 32.599 29.700 0.163 0.000 1.183 326 E HN 0.638 nan 8.360 nan 0.000 0.418 327 D N 0.799 121.346 120.400 0.245 0.000 2.547 327 D HA 0.710 5.346 4.640 -0.007 0.000 0.231 327 D C -1.139 175.286 176.300 0.208 0.000 1.099 327 D CA -0.507 53.648 54.000 0.258 0.000 0.901 327 D CB 2.062 43.069 40.800 0.346 0.000 1.478 327 D HN 0.521 nan 8.370 nan 0.000 0.471 328 G N 0.448 109.368 108.800 0.200 0.000 2.732 328 G HA2 0.662 4.619 3.960 -0.007 0.000 0.296 328 G HA3 0.662 4.619 3.960 -0.007 0.000 0.296 328 G C -1.586 173.396 174.900 0.136 0.000 1.448 328 G CA -0.760 44.353 45.100 0.021 0.000 0.911 328 G HN 0.578 nan 8.290 nan 0.000 0.528 329 F N -1.275 118.811 119.950 0.226 0.000 2.878 329 F HA 0.775 5.298 4.527 -0.006 0.000 0.322 329 F C -0.654 175.301 175.800 0.259 0.000 1.154 329 F CA -1.317 56.806 58.000 0.206 0.000 0.896 329 F CB 1.122 40.204 39.000 0.135 0.000 1.313 329 F HN 0.685 nan 8.300 nan 0.000 0.451 330 S N 0.832 116.813 115.700 0.467 0.000 2.499 330 S HA 0.544 5.010 4.470 -0.007 0.000 0.279 330 S C 0.322 175.136 174.600 0.356 0.000 1.219 330 S CA -0.566 57.785 58.200 0.251 0.000 1.062 330 S CB 0.876 64.112 63.200 0.060 0.000 0.978 330 S HN 0.649 nan 8.310 nan 0.000 0.489 331 L N 5.444 126.866 121.223 0.332 0.000 2.313 331 L HA 0.182 4.518 4.340 -0.007 0.000 0.214 331 L C 2.326 179.314 176.870 0.197 0.000 1.119 331 L CA 1.129 56.218 54.840 0.415 0.000 0.809 331 L CB -0.836 41.472 42.059 0.416 0.000 0.933 331 L HN 0.762 nan 8.230 nan 0.000 0.449 332 K N 0.739 121.141 120.400 0.004 0.000 1.998 332 K HA -0.332 3.984 4.320 -0.007 0.000 0.228 332 K C 1.917 178.227 176.600 -0.483 0.000 1.053 332 K CA 2.555 58.556 56.287 -0.476 0.000 0.988 332 K CB -0.041 32.209 32.500 -0.417 0.000 0.735 332 K HN 0.298 nan 8.250 nan 0.000 0.448 333 E N 0.621 120.670 120.200 -0.252 0.000 2.065 333 E HA -0.259 4.087 4.350 -0.007 0.000 0.201 333 E C 2.210 178.722 176.600 -0.145 0.000 1.016 333 E CA 1.891 58.185 56.400 -0.177 0.000 0.818 333 E CB -0.443 29.197 29.700 -0.100 0.000 0.749 333 E HN 0.354 nan 8.360 nan 0.000 0.453 334 Q N 0.422 120.156 119.800 -0.109 0.000 2.020 334 Q HA -0.008 4.328 4.340 -0.007 0.000 0.202 334 Q C 2.337 178.234 176.000 -0.172 0.000 0.982 334 Q CA 1.155 56.863 55.803 -0.159 0.000 0.838 334 Q CB -0.480 28.088 28.738 -0.284 0.000 0.899 334 Q HN 0.288 nan 8.270 nan 0.000 0.423 335 L N 0.534 121.738 121.223 -0.031 0.000 2.189 335 L HA -0.303 4.033 4.340 -0.007 0.000 0.214 335 L C 2.361 179.213 176.870 -0.029 0.000 1.097 335 L CA 1.330 56.171 54.840 0.002 0.000 0.764 335 L CB -0.435 41.715 42.059 0.152 0.000 0.900 335 L HN 0.408 nan 8.230 nan 0.000 0.436 336 Q N -0.304 119.426 119.800 -0.117 0.000 1.990 336 Q HA -0.191 4.145 4.340 -0.007 0.000 0.200 336 Q C 1.796 177.769 176.000 -0.046 0.000 0.980 336 Q CA 1.508 57.274 55.803 -0.061 0.000 0.832 336 Q CB -0.221 28.433 28.738 -0.140 0.000 0.897 336 Q HN 0.482 nan 8.270 nan 0.000 0.427 337 D N 0.595 120.948 120.400 -0.079 0.000 2.190 337 D HA -0.176 4.460 4.640 -0.007 0.000 0.200 337 D C 1.778 178.032 176.300 -0.078 0.000 0.992 337 D CA 1.265 55.241 54.000 -0.041 0.000 0.854 337 D CB -0.145 40.665 40.800 0.016 0.000 0.936 337 D HN 0.261 nan 8.370 nan 0.000 0.462 338 M N -1.352 118.122 119.600 -0.211 0.000 2.319 338 M HA 0.059 4.535 4.480 -0.007 0.000 0.265 338 M C 1.563 177.817 176.300 -0.076 0.000 1.068 338 M CA 1.509 56.672 55.300 -0.229 0.000 1.118 338 M CB 0.390 32.808 32.600 -0.303 0.000 1.395 338 M HN 0.278 nan 8.290 nan 0.000 0.435 339 G N -0.346 108.440 108.800 -0.024 0.000 3.259 339 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.217 339 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.217 339 G C 0.126 175.082 174.900 0.093 0.000 0.993 339 G CA -0.668 44.449 45.100 0.029 0.000 0.836 339 G HN 0.246 nan 8.290 nan 0.000 0.514 340 L N 3.406 124.724 121.223 0.158 0.000 2.462 340 L HA 0.291 4.627 4.340 -0.007 0.000 0.283 340 L C 1.805 178.930 176.870 0.426 0.000 1.166 340 L CA -0.281 54.748 54.840 0.314 0.000 0.964 340 L CB 0.590 42.954 42.059 0.509 0.000 1.294 340 L HN 0.226 nan 8.230 nan 0.000 0.449 341 V N -0.975 119.102 119.914 0.272 0.000 2.721 341 V HA -0.048 4.069 4.120 -0.007 0.000 0.236 341 V C 2.027 178.270 176.094 0.250 0.000 1.116 341 V CA 0.741 63.194 62.300 0.255 0.000 1.148 341 V CB -0.522 31.380 31.823 0.133 0.000 0.886 341 V HN 0.725 nan 8.190 nan 0.000 0.490 342 D N 1.058 121.549 120.400 0.151 0.000 2.133 342 D HA -0.280 4.356 4.640 -0.007 0.000 0.192 342 D C 2.185 178.540 176.300 0.092 0.000 1.001 342 D CA 2.083 56.144 54.000 0.101 0.000 0.844 342 D CB -0.293 40.542 40.800 0.058 0.000 0.944 342 D HN 0.415 nan 8.370 nan 0.000 0.447 343 L N -0.538 120.710 121.223 0.041 0.000 2.129 343 L HA -0.178 4.158 4.340 -0.007 0.000 0.212 343 L C 1.617 178.352 176.870 -0.226 0.000 1.087 343 L CA 1.403 56.150 54.840 -0.154 0.000 0.757 343 L CB -0.421 41.446 42.059 -0.318 0.000 0.896 343 L HN 0.028 nan 8.230 nan 0.000 0.434 344 F N -1.336 118.705 119.950 0.151 0.000 2.641 344 F HA 0.142 4.665 4.527 -0.007 0.000 0.302 344 F C 1.216 177.153 175.800 0.227 0.000 1.098 344 F CA -0.219 57.893 58.000 0.187 0.000 1.318 344 F CB 0.036 39.117 39.000 0.137 0.000 1.035 344 F HN -0.086 nan 8.300 nan 0.000 0.551 345 S N 1.153 117.023 115.700 0.284 0.000 2.429 345 S HA 0.304 4.770 4.470 -0.007 0.000 0.302 345 S C -1.700 172.887 174.600 -0.022 0.000 1.115 345 S CA -1.602 56.675 58.200 0.129 0.000 1.095 345 S CB 1.249 64.502 63.200 0.087 0.000 0.987 345 S HN -0.133 nan 8.310 nan 0.000 0.474 346 P HA -0.129 nan 4.420 nan 0.000 0.216 346 P C 0.906 178.045 177.300 -0.268 0.000 1.150 346 P CA 1.036 63.750 63.100 -0.643 0.000 0.837 346 P CB 0.080 31.401 31.700 -0.631 0.000 0.786 347 E N 0.086 120.201 120.200 -0.141 0.000 2.476 347 E HA -0.037 4.309 4.350 -0.007 0.000 0.191 347 E C 1.217 177.798 176.600 -0.031 0.000 1.064 347 E CA 0.567 56.924 56.400 -0.072 0.000 0.866 347 E CB -0.164 29.505 29.700 -0.052 0.000 0.952 347 E HN 0.417 nan 8.360 nan 0.000 0.492 348 K N -0.455 119.936 120.400 -0.015 0.000 2.600 348 K HA 0.143 4.459 4.320 -0.007 0.000 0.210 348 K C -0.050 176.564 176.600 0.023 0.000 1.650 348 K CA -0.212 56.080 56.287 0.009 0.000 1.024 348 K CB 0.285 32.795 32.500 0.016 0.000 1.370 348 K HN -0.129 nan 8.250 nan 0.000 0.619 349 S N 3.518 119.245 115.700 0.044 0.000 2.611 349 S HA 0.065 4.532 4.470 -0.007 0.000 0.317 349 S C -0.392 174.221 174.600 0.021 0.000 1.208 349 S CA 0.011 58.237 58.200 0.043 0.000 1.217 349 S CB 0.137 63.388 63.200 0.084 0.000 1.085 349 S HN 0.136 nan 8.310 nan 0.000 0.529 350 K N 3.788 124.189 120.400 0.002 0.000 2.307 350 K HA 0.155 4.471 4.320 -0.007 0.000 0.285 350 K C -0.219 176.361 176.600 -0.032 0.000 1.073 350 K CA 0.281 56.562 56.287 -0.010 0.000 0.996 350 K CB -0.184 32.310 32.500 -0.010 0.000 0.994 350 K HN 0.568 nan 8.250 nan 0.000 0.452 351 L N 5.373 126.576 121.223 -0.033 0.000 2.678 351 L HA 0.184 4.520 4.340 -0.007 0.000 0.250 351 L C -1.796 175.035 176.870 -0.065 0.000 1.455 351 L CA -1.376 53.423 54.840 -0.069 0.000 0.823 351 L CB 1.500 43.516 42.059 -0.072 0.000 1.107 351 L HN 0.239 nan 8.230 nan 0.000 0.514 352 P HA -0.096 nan 4.420 nan 0.000 0.215 352 P C 1.613 178.877 177.300 -0.061 0.000 1.157 352 P CA 0.963 64.037 63.100 -0.045 0.000 0.863 352 P CB 0.279 31.958 31.700 -0.035 0.000 0.787 353 G N -0.874 107.859 108.800 -0.112 0.000 2.708 353 G HA2 -0.124 3.832 3.960 -0.007 0.000 0.210 353 G HA3 -0.124 3.832 3.960 -0.007 0.000 0.210 353 G C 1.117 175.896 174.900 -0.201 0.000 1.141 353 G CA 0.152 45.170 45.100 -0.137 0.000 0.788 353 G HN 0.119 nan 8.290 nan 0.000 0.531 354 I N 0.375 120.827 120.570 -0.197 0.000 2.201 354 I HA -0.003 4.163 4.170 -0.007 0.000 0.233 354 I C 2.285 178.623 176.117 0.369 0.000 1.067 354 I CA 0.702 61.919 61.300 -0.138 0.000 1.354 354 I CB -1.222 36.737 38.000 -0.069 0.000 1.108 354 I HN 0.013 nan 8.210 nan 0.000 0.411 355 V N 1.452 121.569 119.914 0.338 0.000 3.350 355 V HA 0.323 4.439 4.120 -0.007 0.000 0.354 355 V C 1.599 177.748 176.094 0.091 0.000 1.257 355 V CA 0.665 63.137 62.300 0.287 0.000 1.323 355 V CB -1.350 30.567 31.823 0.158 0.000 1.201 355 V HN 0.545 nan 8.190 nan 0.000 0.447 356 A N 0.667 123.554 122.820 0.111 0.000 1.293 356 A HA -0.488 3.828 4.320 -0.007 0.000 0.339 356 A C 1.637 179.228 177.584 0.012 0.000 1.901 356 A CA 2.759 54.825 52.037 0.049 0.000 1.093 356 A CB -1.845 17.179 19.000 0.041 0.000 1.471 356 A HN 0.621 nan 8.150 nan 0.000 0.723 357 E N -0.409 119.789 120.200 -0.004 0.000 2.095 357 E HA 0.108 4.454 4.350 -0.007 0.000 0.212 357 E C 1.322 177.919 176.600 -0.006 0.000 1.044 357 E CA 1.549 57.941 56.400 -0.012 0.000 0.857 357 E CB -0.275 29.410 29.700 -0.025 0.000 0.764 357 E HN 1.334 nan 8.360 nan 0.000 0.462 358 G N -1.342 107.458 108.800 0.000 0.000 2.650 358 G HA2 0.294 4.250 3.960 -0.007 0.000 0.310 358 G HA3 0.294 4.250 3.960 -0.007 0.000 0.310 358 G C -0.369 174.536 174.900 0.008 0.000 1.270 358 G CA -0.182 44.919 45.100 0.002 0.000 0.810 358 G HN 0.128 nan 8.290 nan 0.000 0.493 359 R N -0.382 120.123 120.500 0.008 0.000 2.246 359 R HA 0.238 4.574 4.340 -0.007 0.000 0.199 359 R C 0.985 177.303 176.300 0.031 0.000 0.984 359 R CA 1.413 57.521 56.100 0.014 0.000 1.015 359 R CB -0.429 29.876 30.300 0.008 0.000 0.930 359 R HN 0.437 nan 8.270 nan 0.000 0.475 360 D N 1.192 121.609 120.400 0.028 0.000 4.078 360 D HA -0.272 4.364 4.640 -0.007 0.000 0.196 360 D C -0.352 175.976 176.300 0.046 0.000 0.717 360 D CA 2.442 56.464 54.000 0.036 0.000 0.950 360 D CB -0.988 39.841 40.800 0.049 0.000 0.423 360 D HN 0.656 nan 8.370 nan 0.000 0.373 361 D N -0.023 120.426 120.400 0.082 0.000 2.861 361 D HA 0.184 4.820 4.640 -0.007 0.000 0.357 361 D C -0.315 176.129 176.300 0.240 0.000 1.250 361 D CA -0.291 53.775 54.000 0.110 0.000 0.802 361 D CB 0.012 40.873 40.800 0.102 0.000 1.141 361 D HN 0.200 nan 8.370 nan 0.000 0.489 362 L N 2.457 123.781 121.223 0.168 0.000 2.334 362 L HA 0.238 4.575 4.340 -0.007 0.000 0.286 362 L C -0.734 176.251 176.870 0.192 0.000 1.108 362 L CA -0.172 54.760 54.840 0.153 0.000 0.875 362 L CB -0.762 41.331 42.059 0.057 0.000 1.246 362 L HN 0.268 nan 8.230 nan 0.000 0.439 363 Y N 1.618 121.899 120.300 -0.032 0.000 2.677 363 Y HA 0.661 5.207 4.550 -0.007 0.000 0.334 363 Y C -0.842 175.018 175.900 -0.066 0.000 1.154 363 Y CA -1.714 56.356 58.100 -0.050 0.000 1.070 363 Y CB 1.057 39.511 38.460 -0.008 0.000 1.294 363 Y HN -0.074 nan 8.280 nan 0.000 0.475 364 V N 2.743 122.494 119.914 -0.270 0.000 2.333 364 V HA 0.215 4.331 4.120 -0.007 0.000 0.274 364 V C 0.895 176.880 176.094 -0.182 0.000 1.028 364 V CA 0.306 62.389 62.300 -0.362 0.000 0.851 364 V CB 0.646 32.246 31.823 -0.370 0.000 1.000 364 V HN 1.034 nan 8.190 nan 0.000 0.456 365 S N 2.746 118.225 115.700 -0.369 0.000 2.402 365 S HA -0.007 4.459 4.470 -0.007 0.000 0.229 365 S C 0.490 175.151 174.600 0.102 0.000 1.021 365 S CA 0.873 59.046 58.200 -0.044 0.000 0.974 365 S CB 0.102 63.248 63.200 -0.091 0.000 0.800 365 S HN 0.753 nan 8.310 nan 0.000 0.484 366 D N -1.125 119.287 120.400 0.021 0.000 2.742 366 D HA 0.661 5.297 4.640 -0.007 0.000 0.262 366 D C -1.949 174.215 176.300 -0.227 0.000 1.240 366 D CA 0.131 54.077 54.000 -0.091 0.000 0.752 366 D CB 1.592 42.212 40.800 -0.301 0.000 1.290 366 D HN 0.389 nan 8.370 nan 0.000 0.420 367 A N 1.159 123.755 122.820 -0.374 0.000 2.427 367 A HA 0.736 5.052 4.320 -0.007 0.000 0.298 367 A C -1.563 175.764 177.584 -0.427 0.000 1.036 367 A CA -0.567 51.336 52.037 -0.224 0.000 0.701 367 A CB 0.598 19.762 19.000 0.274 0.000 1.250 367 A HN 0.267 nan 8.150 nan 0.000 0.412 368 F N 0.119 120.146 119.950 0.128 0.000 2.575 368 F HA 0.775 5.298 4.527 -0.007 0.000 0.330 368 F C 0.297 176.125 175.800 0.046 0.000 1.056 368 F CA -0.391 57.659 58.000 0.083 0.000 0.964 368 F CB 1.943 40.959 39.000 0.027 0.000 1.258 368 F HN 0.788 nan 8.300 nan 0.000 0.484 369 H N 0.380 119.448 119.070 -0.003 0.000 2.996 369 H HA 0.584 5.136 4.556 -0.006 0.000 0.368 369 H C -1.651 173.514 175.328 -0.273 0.000 1.185 369 H CA -1.013 54.916 56.048 -0.198 0.000 1.160 369 H CB 1.987 31.496 29.762 -0.423 0.000 1.820 369 H HN 0.636 nan 8.280 nan 0.000 0.547 370 K N 3.264 123.729 120.400 0.110 0.000 2.550 370 K HA 0.752 5.068 4.320 -0.007 0.000 0.252 370 K C -2.115 174.631 176.600 0.243 0.000 0.943 370 K CA -0.279 56.091 56.287 0.138 0.000 0.806 370 K CB 1.898 34.439 32.500 0.069 0.000 1.289 370 K HN 0.616 nan 8.250 nan 0.000 0.435 371 A N 2.920 125.926 122.820 0.311 0.000 2.485 371 A HA 0.902 5.218 4.320 -0.007 0.000 0.292 371 A C -1.848 176.018 177.584 0.470 0.000 1.147 371 A CA -0.701 51.570 52.037 0.390 0.000 0.750 371 A CB 1.038 20.240 19.000 0.337 0.000 1.331 371 A HN 0.685 nan 8.150 nan 0.000 0.419 372 F N 0.121 120.289 119.950 0.363 0.000 2.588 372 F HA 0.661 5.185 4.527 -0.006 0.000 0.314 372 F C -1.940 173.965 175.800 0.175 0.000 1.134 372 F CA -0.778 57.362 58.000 0.233 0.000 0.961 372 F CB 1.816 40.877 39.000 0.103 0.000 1.239 372 F HN 0.576 nan 8.300 nan 0.000 0.448 373 L N 5.002 125.734 121.223 -0.818 0.000 2.401 373 L HA 0.633 4.969 4.340 -0.007 0.000 0.266 373 L C -1.517 174.718 176.870 -1.058 0.000 0.991 373 L CA -0.445 53.909 54.840 -0.810 0.000 0.818 373 L CB 2.042 43.454 42.059 -1.079 0.000 1.321 373 L HN 0.748 nan 8.230 nan 0.000 0.413 374 E N 3.485 123.277 120.200 -0.679 0.000 2.317 374 E HA 0.569 4.915 4.350 -0.007 0.000 0.270 374 E C -2.068 174.266 176.600 -0.443 0.000 0.899 374 E CA -0.475 55.610 56.400 -0.524 0.000 0.814 374 E CB 1.727 31.350 29.700 -0.129 0.000 1.296 374 E HN 0.435 nan 8.360 nan 0.000 0.404 375 V N 4.531 124.107 119.914 -0.564 0.000 2.581 375 V HA 0.606 4.722 4.120 -0.007 0.000 0.303 375 V C -0.104 175.918 176.094 -0.119 0.000 1.041 375 V CA -0.565 61.556 62.300 -0.298 0.000 0.907 375 V CB 1.598 33.248 31.823 -0.288 0.000 0.994 375 V HN 0.854 nan 8.190 nan 0.000 0.442 376 N N 2.231 120.956 118.700 0.042 0.000 3.364 376 N HA 0.268 5.004 4.740 -0.007 0.000 0.294 376 N C 0.335 175.951 175.510 0.176 0.000 1.562 376 N CA -0.745 52.363 53.050 0.097 0.000 0.862 376 N CB 0.905 39.408 38.487 0.027 0.000 1.691 376 N HN 0.209 nan 8.380 nan 0.000 0.572 377 E N 0.085 120.370 120.200 0.143 0.000 2.070 377 E HA -0.150 4.196 4.350 -0.007 0.000 0.197 377 E C 1.008 177.711 176.600 0.172 0.000 1.004 377 E CA 2.034 58.519 56.400 0.141 0.000 0.805 377 E CB -0.141 29.656 29.700 0.163 0.000 0.744 377 E HN 0.672 nan 8.360 nan 0.000 0.451 378 E N -0.932 119.348 120.200 0.133 0.000 2.046 378 E HA 0.127 4.473 4.350 -0.007 0.000 0.190 378 E C 0.936 177.553 176.600 0.030 0.000 0.982 378 E CA 1.176 57.636 56.400 0.099 0.000 0.800 378 E CB 0.089 29.802 29.700 0.021 0.000 0.756 378 E HN 0.265 nan 8.360 nan 0.000 0.449 379 G N -1.496 107.161 108.800 -0.237 0.000 2.450 379 G HA2 0.386 4.342 3.960 -0.007 0.000 0.273 379 G HA3 0.386 4.342 3.960 -0.007 0.000 0.273 379 G C -1.226 173.209 174.900 -0.775 0.000 1.221 379 G CA -0.150 44.432 45.100 -0.864 0.000 0.900 379 G HN 0.029 nan 8.290 nan 0.000 0.483 380 S N -0.870 114.460 115.700 -0.616 0.000 2.599 380 S HA 0.715 5.181 4.470 -0.007 0.000 0.294 380 S C -1.397 172.874 174.600 -0.548 0.000 1.094 380 S CA -0.418 57.516 58.200 -0.444 0.000 0.931 380 S CB 1.859 64.955 63.200 -0.174 0.000 1.093 380 S HN 0.742 nan 8.310 nan 0.000 0.488 381 E N 1.376 121.331 120.200 -0.409 0.000 2.274 381 E HA 0.659 5.005 4.350 -0.007 0.000 0.269 381 E C -1.417 175.038 176.600 -0.240 0.000 0.891 381 E CA -0.661 55.488 56.400 -0.419 0.000 0.784 381 E CB 1.458 31.006 29.700 -0.253 0.000 1.225 381 E HN 0.702 nan 8.360 nan 0.000 0.412 382 A N 2.775 125.388 122.820 -0.346 0.000 2.454 382 A HA 0.980 5.296 4.320 -0.007 0.000 0.302 382 A C -1.302 176.139 177.584 -0.238 0.000 1.079 382 A CA -0.156 51.686 52.037 -0.325 0.000 0.731 382 A CB 1.907 20.303 19.000 -1.006 0.000 1.299 382 A HN 0.688 nan 8.150 nan 0.000 0.413 383 A N -0.039 122.884 122.820 0.172 0.000 2.520 383 A HA 0.972 5.288 4.320 -0.007 0.000 0.298 383 A C -0.515 177.366 177.584 0.496 0.000 1.051 383 A CA 0.096 52.329 52.037 0.328 0.000 0.690 383 A CB 1.356 20.474 19.000 0.198 0.000 1.281 383 A HN 2.635 nan 8.150 nan 0.000 0.402 384 A N 0.238 123.290 122.820 0.388 0.000 2.606 384 A HA 0.938 5.254 4.320 -0.007 0.000 0.293 384 A C -0.634 176.952 177.584 0.003 0.000 1.082 384 A CA 0.050 52.206 52.037 0.199 0.000 0.685 384 A CB 1.434 20.537 19.000 0.172 0.000 1.284 384 A HN 2.191 nan 8.150 nan 0.000 0.408 385 S N 0.004 115.606 115.700 -0.164 0.000 2.652 385 S HA 0.632 5.098 4.470 -0.007 0.000 0.273 385 S C -0.790 173.646 174.600 -0.274 0.000 1.172 385 S CA -0.147 57.956 58.200 -0.162 0.000 1.009 385 S CB 1.119 64.281 63.200 -0.063 0.000 1.094 385 S HN 0.995 nan 8.310 nan 0.000 0.471 386 T N 3.513 117.928 114.554 -0.231 0.000 2.929 386 T HA 0.842 5.188 4.350 -0.007 0.000 0.284 386 T C -0.377 174.302 174.700 -0.036 0.000 1.014 386 T CA -0.438 61.575 62.100 -0.145 0.000 1.051 386 T CB 1.552 70.385 68.868 -0.057 0.000 1.028 386 T HN 1.023 nan 8.240 nan 0.000 0.485 387 A N 1.902 124.738 122.820 0.027 0.000 2.429 387 A HA 0.656 4.972 4.320 -0.007 0.000 0.289 387 A C -0.994 176.603 177.584 0.022 0.000 1.043 387 A CA -0.634 51.417 52.037 0.025 0.000 0.722 387 A CB 1.136 20.170 19.000 0.058 0.000 1.243 387 A HN 0.637 nan 8.150 nan 0.000 0.415 388 V N 2.979 122.825 119.914 -0.114 0.000 2.398 388 V HA 0.557 4.674 4.120 -0.007 0.000 0.286 388 V C 0.306 176.316 176.094 -0.139 0.000 1.026 388 V CA -0.549 61.630 62.300 -0.202 0.000 0.868 388 V CB 1.443 33.005 31.823 -0.436 0.000 0.982 388 V HN 1.131 nan 8.190 nan 0.000 0.443 389 V N 4.527 124.377 119.914 -0.106 0.000 2.350 389 V HA 0.570 4.686 4.120 -0.007 0.000 0.276 389 V C -0.233 175.734 176.094 -0.212 0.000 1.028 389 V CA -0.470 61.755 62.300 -0.126 0.000 0.860 389 V CB 1.285 33.079 31.823 -0.049 0.000 0.990 389 V HN 0.619 nan 8.190 nan 0.000 0.453 390 I N 5.267 125.710 120.570 -0.213 0.000 2.301 390 I HA 0.603 4.769 4.170 -0.007 0.000 0.292 390 I C 0.855 176.827 176.117 -0.241 0.000 1.046 390 I CA 0.594 61.750 61.300 -0.239 0.000 1.282 390 I CB 0.255 38.175 38.000 -0.134 0.000 1.409 390 I HN 1.267 nan 8.210 nan 0.000 0.484 391 A N 4.592 127.161 122.820 -0.419 0.000 2.416 391 A HA 0.256 4.572 4.320 -0.007 0.000 0.679 391 A C 0.376 177.866 177.584 -0.157 0.000 0.152 391 A CA 0.410 52.282 52.037 -0.276 0.000 0.074 391 A CB -1.417 17.568 19.000 -0.025 0.000 3.935 391 A HN 1.567 nan 8.150 nan 0.000 0.542 392 G N 1.294 110.050 108.800 -0.073 0.000 2.360 392 G HA2 0.585 4.541 3.960 -0.007 0.000 0.276 392 G HA3 0.585 4.541 3.960 -0.007 0.000 0.276 392 G C -0.574 174.361 174.900 0.059 0.000 1.256 392 G CA -0.002 45.086 45.100 -0.020 0.000 0.890 392 G HN 1.337 nan 8.290 nan 0.000 0.486 393 R N -0.344 120.196 120.500 0.067 0.000 2.573 393 R HA 0.671 5.007 4.340 -0.007 0.000 0.272 393 R C -0.418 175.957 176.300 0.124 0.000 1.009 393 R CA -0.253 55.907 56.100 0.100 0.000 1.059 393 R CB 1.428 31.777 30.300 0.083 0.000 1.112 393 R HN 0.461 nan 8.270 nan 0.000 0.517 394 S N 3.029 118.806 115.700 0.128 0.000 2.429 394 S HA 0.440 4.906 4.470 -0.007 0.000 0.302 394 S C -0.946 173.725 174.600 0.118 0.000 1.115 394 S CA -0.443 57.832 58.200 0.126 0.000 1.095 394 S CB 0.135 63.411 63.200 0.126 0.000 0.987 394 S HN 0.574 nan 8.310 nan 0.000 0.474 407 P HA -0.297 nan 4.420 nan 0.000 0.277 407 P C -0.402 177.166 177.300 0.447 0.000 0.814 407 P CA 2.516 65.823 63.100 0.346 0.000 0.981 407 P CB -0.519 31.462 31.700 0.469 0.000 0.903 408 F N -5.975 113.984 119.950 0.015 0.000 3.122 408 F HA 0.665 5.189 4.527 -0.005 0.000 0.325 408 F C -1.856 173.957 175.800 0.021 0.000 1.162 408 F CA -1.584 56.430 58.000 0.023 0.000 0.876 408 F CB -0.166 38.846 39.000 0.021 0.000 1.429 408 F HN -0.141 nan 8.300 nan 0.000 0.484 409 L N 2.150 123.485 121.223 0.187 0.000 2.317 409 L HA 0.798 5.134 4.340 -0.007 0.000 0.281 409 L C -0.156 176.817 176.870 0.172 0.000 1.024 409 L CA -0.796 54.056 54.840 0.019 0.000 0.810 409 L CB 1.633 43.739 42.059 0.079 0.000 1.240 409 L HN 0.630 nan 8.230 nan 0.000 0.427 410 V N 2.083 121.983 119.914 -0.022 0.000 3.177 410 V HA 0.596 4.712 4.120 -0.007 0.000 0.319 410 V C -1.113 175.003 176.094 0.037 0.000 1.125 410 V CA -0.742 61.659 62.300 0.168 0.000 1.029 410 V CB 2.080 33.973 31.823 0.116 0.000 1.119 410 V HN 0.493 nan 8.190 nan 0.000 0.452 411 F N 1.110 121.212 119.950 0.253 0.000 3.348 411 F HA 0.451 4.973 4.527 -0.008 0.000 0.367 411 F C -0.908 175.028 175.800 0.227 0.000 1.214 411 F CA -0.350 57.778 58.000 0.213 0.000 1.323 411 F CB 0.946 40.035 39.000 0.149 0.000 1.721 411 F HN 0.153 nan 8.300 nan 0.000 0.733 412 I N 4.174 124.991 120.570 0.412 0.000 2.342 412 I HA 0.458 4.624 4.170 -0.007 0.000 0.291 412 I C 0.092 176.329 176.117 0.201 0.000 1.010 412 I CA -0.252 61.214 61.300 0.276 0.000 1.308 412 I CB 1.242 39.315 38.000 0.121 0.000 1.400 412 I HN 0.495 nan 8.210 nan 0.000 0.488 413 R N 5.041 125.623 120.500 0.138 0.000 2.740 413 R HA 0.467 4.803 4.340 -0.007 0.000 0.282 413 R C -0.940 175.360 176.300 0.001 0.000 0.969 413 R CA -0.665 55.476 56.100 0.069 0.000 0.918 413 R CB 1.586 31.929 30.300 0.073 0.000 1.175 413 R HN 0.488 nan 8.270 nan 0.000 0.464 414 E N 3.937 124.110 120.200 -0.045 0.000 2.092 414 E HA 0.124 4.471 4.350 -0.007 0.000 0.271 414 E C 0.676 177.239 176.600 -0.062 0.000 0.919 414 E CA -0.311 56.042 56.400 -0.078 0.000 0.760 414 E CB 1.894 31.510 29.700 -0.140 0.000 1.106 414 E HN 0.560 nan 8.360 nan 0.000 0.408 415 V N 6.517 126.417 119.914 -0.024 0.000 2.223 415 V HA -0.180 3.936 4.120 -0.007 0.000 0.244 415 V C -0.874 175.202 176.094 -0.029 0.000 1.045 415 V CA 1.680 63.977 62.300 -0.005 0.000 1.000 415 V CB -1.458 30.386 31.823 0.035 0.000 0.635 415 V HN 0.552 nan 8.190 nan 0.000 0.445 416 P HA -0.131 nan 4.420 nan 0.000 0.215 416 P C 1.782 178.936 177.300 -0.244 0.000 1.157 416 P CA 1.348 64.408 63.100 -0.067 0.000 0.874 416 P CB -0.055 31.605 31.700 -0.065 0.000 0.790 417 L N -2.247 118.787 121.223 -0.316 0.000 2.418 417 L HA 0.085 4.421 4.340 -0.007 0.000 0.218 417 L C 0.459 177.082 176.870 -0.411 0.000 1.125 417 L CA 0.934 55.467 54.840 -0.511 0.000 0.835 417 L CB -1.951 39.870 42.059 -0.397 0.000 0.953 417 L HN 0.187 nan 8.230 nan 0.000 0.454 418 N N 1.342 119.911 118.700 -0.218 0.000 2.708 418 N HA -0.175 4.561 4.740 -0.007 0.000 0.255 418 N C -0.512 174.923 175.510 -0.125 0.000 1.046 418 N CA 0.910 53.887 53.050 -0.123 0.000 0.715 418 N CB -1.080 37.367 38.487 -0.067 0.000 0.895 418 N HN 0.413 nan 8.380 nan 0.000 0.545 419 T N -0.511 113.970 114.554 -0.122 0.000 2.812 419 T HA 0.555 4.901 4.350 -0.007 0.000 0.282 419 T C 0.611 175.283 174.700 -0.046 0.000 0.990 419 T CA -0.801 61.240 62.100 -0.097 0.000 0.960 419 T CB 1.144 69.927 68.868 -0.142 0.000 0.948 419 T HN 0.263 nan 8.240 nan 0.000 0.438 420 I N 4.175 124.748 120.570 0.005 0.000 2.347 420 I HA 0.166 4.332 4.170 -0.007 0.000 0.294 420 I C 1.281 177.419 176.117 0.035 0.000 1.090 420 I CA -0.395 60.951 61.300 0.078 0.000 1.314 420 I CB 0.313 38.399 38.000 0.144 0.000 1.423 420 I HN 0.691 nan 8.210 nan 0.000 0.503 421 I N 5.308 125.888 120.570 0.016 0.000 2.188 421 I HA -0.033 4.133 4.170 -0.007 0.000 0.237 421 I C 0.417 176.395 176.117 -0.231 0.000 1.073 421 I CA 1.224 62.459 61.300 -0.109 0.000 1.359 421 I CB -0.053 37.910 38.000 -0.061 0.000 1.083 421 I HN 0.289 nan 8.210 nan 0.000 0.412 422 F N -0.177 119.771 119.950 -0.003 0.000 2.594 422 F HA 0.671 5.194 4.527 -0.007 0.000 0.335 422 F C -0.006 175.787 175.800 -0.011 0.000 1.058 422 F CA -0.795 57.154 58.000 -0.085 0.000 0.981 422 F CB 1.657 40.617 39.000 -0.068 0.000 1.289 422 F HN -0.130 nan 8.300 nan 0.000 0.490 423 M N 0.449 120.091 119.600 0.071 0.000 2.694 423 M HA 0.714 5.190 4.480 -0.007 0.000 0.276 423 M C -1.487 174.853 176.300 0.067 0.000 1.167 423 M CA -0.142 55.140 55.300 -0.030 0.000 0.849 423 M CB 2.444 34.937 32.600 -0.178 0.000 1.705 423 M HN 0.842 nan 8.290 nan 0.000 0.504 424 G N 1.881 110.639 108.800 -0.070 0.000 2.320 424 G HA2 0.407 4.363 3.960 -0.007 0.000 0.296 424 G HA3 0.407 4.363 3.960 -0.007 0.000 0.296 424 G C -2.479 172.396 174.900 -0.042 0.000 1.306 424 G CA -0.951 44.246 45.100 0.161 0.000 0.836 424 G HN 0.808 nan 8.290 nan 0.000 0.517 425 R N 0.421 120.940 120.500 0.032 0.000 2.435 425 R HA 0.582 4.918 4.340 -0.007 0.000 0.308 425 R C -1.152 175.016 176.300 -0.221 0.000 0.975 425 R CA -0.407 55.640 56.100 -0.089 0.000 0.867 425 R CB 1.611 31.942 30.300 0.051 0.000 1.171 425 R HN 0.367 nan 8.270 nan 0.000 0.470 426 V N 3.503 123.086 119.914 -0.552 0.000 2.465 426 V HA 0.513 4.629 4.120 -0.007 0.000 0.279 426 V C 0.515 176.341 176.094 -0.448 0.000 1.045 426 V CA -0.074 61.834 62.300 -0.654 0.000 0.938 426 V CB 1.407 32.485 31.823 -1.241 0.000 0.986 426 V HN 0.914 nan 8.190 nan 0.000 0.467 427 A N 4.384 127.048 122.820 -0.260 0.000 2.709 427 A HA 0.508 4.824 4.320 -0.007 0.000 0.241 427 A C -0.002 177.512 177.584 -0.118 0.000 0.879 427 A CA -0.170 51.813 52.037 -0.091 0.000 1.120 427 A CB -0.097 18.884 19.000 -0.031 0.000 1.226 427 A HN 0.685 nan 8.150 nan 0.000 0.468 428 N N 0.504 119.007 118.700 -0.328 0.000 3.987 428 N HA 0.057 4.793 4.740 -0.007 0.000 0.170 428 N C -2.815 172.398 175.510 -0.495 0.000 1.436 428 N CA -0.222 52.532 53.050 -0.492 0.000 0.843 428 N CB 1.191 39.539 38.487 -0.231 0.000 1.734 428 N HN 0.058 nan 8.380 nan 0.000 0.746 429 P HA 0.011 nan 4.420 nan 0.000 0.221 429 P C 1.547 178.731 177.300 -0.193 0.000 1.155 429 P CA 0.655 63.523 63.100 -0.386 0.000 0.812 429 P CB 0.121 31.595 31.700 -0.378 0.000 0.801 430 c N -0.258 118.157 118.600 -0.308 0.000 2.455 430 c HA -0.044 4.522 4.570 -0.007 0.000 0.281 430 c C 1.716 175.771 174.090 -0.059 0.000 1.237 430 c CA 0.170 56.425 56.329 -0.123 0.000 1.726 430 c CB -2.069 40.389 42.510 -0.086 0.000 2.068 430 c HN 0.155 nan 8.230 nan 0.000 0.466 431 V N 2.249 122.116 119.914 -0.079 0.000 5.404 431 V HA -0.179 3.937 4.120 -0.007 0.000 0.249 431 V C 0.231 176.323 176.094 -0.004 0.000 0.682 431 V CA 1.918 64.197 62.300 -0.034 0.000 0.608 431 V CB -2.551 29.257 31.823 -0.025 0.000 0.311 431 V HN 0.972 nan 8.190 nan 0.000 0.680 432 K N 0.000 120.401 120.400 0.002 0.000 2.780 432 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 432 K CA 0.000 56.297 56.287 0.016 0.000 0.838 432 K CB 0.000 32.511 32.500 0.019 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543