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 2yyl_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTGAEYIEA LKTRPPNLWY KGEKVEDPTT HPVFRGIVRT MAALYDLQHD DATA SEQUENCE PRYREVLTYE EEGKRHGMSF LIPKTKEDLK RRGQAYKLWA DQNLGMMGRS DATA SEQUENCE PDYLNAVVMA YAASADYFGE FAENVRNYYR YLRDQDLATT HALTNPQVNR DATA SEQUENCE ARPPSGQPDP YIPVGVVKQT EKGIVVRGAR MTATFPLADE VLIFPSILLQ DATA SEQUENCE AGSEKYALAF ALPTSTPGLH FVCREALVGG DSPFDHPLSS RVEEMDCLVI DATA SEQUENCE FDDVLVPWER VFILGNVELC NNAYGATGAL NHMAHQVVAL KTAKTEAFLG DATA SEQUENCE VAALMAEGIG ADVYGHVQEK IAEIIVYLEA MRAFWTRAEE EAKENAYGLL DATA SEQUENCE VPDRGALDGA RNLYPRLYPR IREILEQIGA SGLITLPSEK DFKGPLGPFL DATA SEQUENCE EKFLQGAALE AKERVALFRL AWDMTLSGFG ARQELYERFF FGDPVRMYQT DATA SEQUENCE LYNVYNKEPY KERIHAFLKE SLKVFE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.686 177.584 0.170 0.000 1.274 2 A CA 0.000 52.082 52.037 0.075 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 0.784 121.337 120.500 0.089 0.000 2.641 3 R HA 0.546 4.870 4.340 -0.027 0.000 0.269 3 R C 0.730 177.130 176.300 0.166 0.000 1.074 3 R CA 0.847 56.916 56.100 -0.053 0.000 1.133 3 R CB 0.683 30.667 30.300 -0.526 0.000 1.029 3 R HN 0.888 nan 8.270 nan 0.000 0.488 4 T N -1.387 113.183 114.554 0.026 0.000 2.944 4 T HA 0.309 4.643 4.350 -0.027 0.000 0.284 4 T C 1.334 176.096 174.700 0.103 0.000 1.010 4 T CA -0.524 61.619 62.100 0.071 0.000 1.025 4 T CB 1.785 70.582 68.868 -0.119 0.000 1.079 4 T HN 0.579 nan 8.240 nan 0.000 0.516 5 G N 0.140 109.058 108.800 0.198 0.000 2.418 5 G HA2 -0.005 3.939 3.960 -0.027 0.000 0.217 5 G HA3 -0.005 3.939 3.960 -0.027 0.000 0.217 5 G C 1.710 176.721 174.900 0.185 0.000 1.158 5 G CA 0.728 45.983 45.100 0.257 0.000 0.771 5 G HN 1.079 nan 8.290 nan 0.000 0.545 6 A N 0.988 123.861 122.820 0.088 0.000 1.908 6 A HA -0.061 4.243 4.320 -0.027 0.000 0.218 6 A C 2.166 179.760 177.584 0.017 0.000 1.181 6 A CA 1.969 54.030 52.037 0.039 0.000 0.627 6 A CB -0.403 18.600 19.000 0.006 0.000 0.818 6 A HN 0.476 nan 8.150 nan 0.000 0.445 7 E N -1.741 118.460 120.200 0.002 0.000 2.106 7 E HA -0.204 4.130 4.350 -0.027 0.000 0.192 7 E C 1.889 178.485 176.600 -0.005 0.000 0.984 7 E CA 1.434 57.818 56.400 -0.027 0.000 0.806 7 E CB -0.323 29.339 29.700 -0.063 0.000 0.750 7 E HN 0.822 nan 8.360 nan 0.000 0.458 8 Y N 1.467 121.701 120.300 -0.111 0.000 2.163 8 Y HA -0.169 4.365 4.550 -0.027 0.000 0.288 8 Y C 1.899 177.797 175.900 -0.003 0.000 1.136 8 Y CA 1.276 59.336 58.100 -0.067 0.000 1.147 8 Y CB -0.238 38.237 38.460 0.026 0.000 0.987 8 Y HN -0.078 nan 8.280 nan 0.000 0.509 9 I N 0.367 120.845 120.570 -0.154 0.000 2.226 9 I HA -0.258 3.895 4.170 -0.027 0.000 0.245 9 I C 2.602 178.603 176.117 -0.193 0.000 1.100 9 I CA 1.799 62.953 61.300 -0.243 0.000 1.374 9 I CB -0.480 37.483 38.000 -0.063 0.000 1.057 9 I HN 0.302 nan 8.210 nan 0.000 0.413 10 E N 1.578 121.710 120.200 -0.112 0.000 2.106 10 E HA -0.211 4.123 4.350 -0.027 0.000 0.192 10 E C 2.201 178.740 176.600 -0.102 0.000 0.984 10 E CA 1.454 57.802 56.400 -0.088 0.000 0.806 10 E CB 0.075 29.742 29.700 -0.055 0.000 0.750 10 E HN 0.459 nan 8.360 nan 0.000 0.458 11 A N 1.280 124.032 122.820 -0.115 0.000 1.902 11 A HA -0.110 4.194 4.320 -0.027 0.000 0.217 11 A C 2.418 179.921 177.584 -0.135 0.000 1.181 11 A CA 1.058 53.037 52.037 -0.097 0.000 0.623 11 A CB -0.615 18.348 19.000 -0.062 0.000 0.818 11 A HN 0.295 nan 8.150 nan 0.000 0.443 12 L N -0.950 120.130 121.223 -0.238 0.000 2.109 12 L HA -0.136 4.188 4.340 -0.027 0.000 0.207 12 L C 2.629 179.389 176.870 -0.183 0.000 1.086 12 L CA 1.675 56.364 54.840 -0.252 0.000 0.760 12 L CB -0.403 41.415 42.059 -0.403 0.000 0.910 12 L HN 0.455 nan 8.230 nan 0.000 0.437 13 K N -0.292 120.012 120.400 -0.160 0.000 2.057 13 K HA -0.134 4.170 4.320 -0.027 0.000 0.206 13 K C 2.002 178.550 176.600 -0.086 0.000 1.050 13 K CA 1.694 57.914 56.287 -0.112 0.000 0.935 13 K CB 0.079 32.525 32.500 -0.091 0.000 0.715 13 K HN 0.189 nan 8.250 nan 0.000 0.439 14 T N -0.188 114.318 114.554 -0.079 0.000 2.770 14 T HA -0.074 4.260 4.350 -0.027 0.000 0.263 14 T C 1.224 175.892 174.700 -0.052 0.000 1.039 14 T CA 1.691 63.758 62.100 -0.056 0.000 1.142 14 T CB -0.049 68.793 68.868 -0.045 0.000 0.868 14 T HN 0.287 nan 8.240 nan 0.000 0.435 15 R N 2.424 122.888 120.500 -0.059 0.000 2.651 15 R HA 0.467 4.791 4.340 -0.027 0.000 0.282 15 R C -3.058 173.198 176.300 -0.073 0.000 1.565 15 R CA -2.020 54.051 56.100 -0.048 0.000 1.661 15 R CB -0.628 29.660 30.300 -0.019 0.000 1.189 15 R HN 0.331 nan 8.270 nan 0.000 0.621 16 P HA 0.203 nan 4.420 nan 0.000 0.271 16 P C -2.711 174.511 177.300 -0.129 0.000 1.218 16 P CA -1.142 61.873 63.100 -0.141 0.000 0.780 16 P CB 1.073 32.681 31.700 -0.154 0.000 0.901 17 P HA 0.055 nan 4.420 nan 0.000 0.272 17 P C -0.218 177.038 177.300 -0.073 0.000 1.223 17 P CA -0.097 62.911 63.100 -0.153 0.000 0.784 17 P CB 0.288 31.762 31.700 -0.377 0.000 0.923 18 N N 1.902 120.675 118.700 0.122 0.000 3.103 18 N HA 0.124 4.848 4.740 -0.027 0.000 0.305 18 N C 0.032 175.715 175.510 0.288 0.000 1.232 18 N CA 0.287 53.427 53.050 0.151 0.000 1.190 18 N CB -0.854 37.720 38.487 0.145 0.000 1.461 18 N HN 0.363 nan 8.380 nan 0.000 0.538 19 L N 0.123 121.369 121.223 0.038 0.000 2.375 19 L HA 0.435 4.759 4.340 -0.027 0.000 0.271 19 L C -0.187 176.698 176.870 0.024 0.000 1.107 19 L CA -0.575 54.301 54.840 0.059 0.000 0.806 19 L CB 0.708 42.586 42.059 -0.302 0.000 1.146 19 L HN 0.193 nan 8.230 nan 0.000 0.447 20 W N 1.975 123.346 121.300 0.118 0.000 2.785 20 W HA 0.438 5.081 4.660 -0.027 0.000 0.333 20 W C -0.976 175.682 176.519 0.232 0.000 1.062 20 W CA -0.395 57.032 57.345 0.135 0.000 1.233 20 W CB 1.324 30.838 29.460 0.090 0.000 1.413 20 W HN 0.143 nan 8.180 nan 0.000 0.489 21 Y N 3.376 123.859 120.300 0.306 0.000 2.354 21 Y HA 0.308 4.842 4.550 -0.028 0.000 0.330 21 Y C 0.167 176.200 175.900 0.222 0.000 1.011 21 Y CA -1.922 56.327 58.100 0.248 0.000 1.099 21 Y CB 1.223 39.808 38.460 0.209 0.000 1.179 21 Y HN 0.568 nan 8.280 nan 0.000 0.442 22 K N 4.840 124.995 120.400 -0.408 0.000 3.451 22 K HA -0.230 4.074 4.320 -0.027 0.000 0.273 22 K C 0.905 177.500 176.600 -0.008 0.000 0.944 22 K CA 1.048 57.166 56.287 -0.281 0.000 0.734 22 K CB -1.565 30.689 32.500 -0.411 0.000 1.437 22 K HN 1.347 nan 8.250 nan 0.000 0.454 23 G N -0.149 108.710 108.800 0.099 0.000 2.189 23 G HA2 -0.337 3.607 3.960 -0.027 0.000 0.267 23 G HA3 -0.337 3.607 3.960 -0.027 0.000 0.267 23 G C -0.162 174.962 174.900 0.374 0.000 0.975 23 G CA 0.986 46.204 45.100 0.197 0.000 0.644 23 G HN 0.550 nan 8.290 nan 0.000 0.537 24 E N -0.188 120.219 120.200 0.344 0.000 2.288 24 E HA 0.482 4.816 4.350 -0.027 0.000 0.268 24 E C -0.223 176.347 176.600 -0.050 0.000 0.885 24 E CA -0.967 55.541 56.400 0.180 0.000 0.767 24 E CB 1.571 31.349 29.700 0.129 0.000 1.220 24 E HN 0.213 nan 8.360 nan 0.000 0.427 25 K N 1.008 121.103 120.400 -0.509 0.000 2.326 25 K HA 0.199 4.503 4.320 -0.027 0.000 0.275 25 K C -0.562 175.865 176.600 -0.288 0.000 1.018 25 K CA -0.279 55.548 56.287 -0.767 0.000 0.962 25 K CB 0.886 32.879 32.500 -0.844 0.000 0.953 25 K HN 0.175 nan 8.250 nan 0.000 0.475 26 V N 4.299 124.064 119.914 -0.248 0.000 2.353 26 V HA 0.016 4.120 4.120 -0.027 0.000 0.264 26 V C 1.013 177.024 176.094 -0.138 0.000 1.049 26 V CA 0.016 62.248 62.300 -0.114 0.000 0.896 26 V CB 0.621 32.297 31.823 -0.245 0.000 1.025 26 V HN 0.806 nan 8.190 nan 0.000 0.475 27 E N 2.424 122.588 120.200 -0.061 0.000 2.158 27 E HA -0.054 4.280 4.350 -0.027 0.000 0.191 27 E C 0.223 176.784 176.600 -0.066 0.000 0.982 27 E CA 0.695 57.051 56.400 -0.073 0.000 0.823 27 E CB 0.347 30.020 29.700 -0.046 0.000 0.766 27 E HN 0.676 nan 8.360 nan 0.000 0.468 28 D N -0.602 119.781 120.400 -0.029 0.000 2.323 28 D HA 0.071 4.695 4.640 -0.027 0.000 0.242 28 D C -2.096 174.202 176.300 -0.002 0.000 1.347 28 D CA -2.024 51.954 54.000 -0.036 0.000 0.988 28 D CB 1.346 42.136 40.800 -0.017 0.000 1.314 28 D HN -0.211 nan 8.370 nan 0.000 0.564 29 P HA -0.111 nan 4.420 nan 0.000 0.226 29 P C 1.172 178.491 177.300 0.033 0.000 1.153 29 P CA 0.897 63.948 63.100 -0.081 0.000 0.777 29 P CB 0.031 31.526 31.700 -0.342 0.000 0.794 30 T N -3.218 111.322 114.554 -0.024 0.000 3.035 30 T HA -0.042 4.292 4.350 -0.027 0.000 0.268 30 T C 1.519 176.238 174.700 0.032 0.000 1.109 30 T CA 1.744 63.837 62.100 -0.012 0.000 1.119 30 T CB -1.181 67.649 68.868 -0.063 0.000 0.900 30 T HN 0.261 nan 8.240 nan 0.000 0.503 31 T N -2.799 111.788 114.554 0.055 0.000 2.975 31 T HA 0.194 4.528 4.350 -0.027 0.000 0.261 31 T C 0.568 175.316 174.700 0.079 0.000 0.984 31 T CA -0.508 61.621 62.100 0.048 0.000 0.911 31 T CB -0.435 68.443 68.868 0.017 0.000 1.127 31 T HN 0.477 nan 8.240 nan 0.000 0.514 32 H N 3.390 122.494 119.070 0.055 0.000 2.964 32 H HA 0.159 4.699 4.556 -0.027 0.000 0.328 32 H C -1.872 173.469 175.328 0.022 0.000 1.030 32 H CA -1.323 54.773 56.048 0.080 0.000 1.445 32 H CB 1.564 31.459 29.762 0.222 0.000 1.449 32 H HN -0.011 nan 8.280 nan 0.000 0.581 33 P HA -0.185 nan 4.420 nan 0.000 0.217 33 P C 1.503 178.776 177.300 -0.044 0.000 1.148 33 P CA 0.914 63.983 63.100 -0.050 0.000 0.828 33 P CB 0.352 31.971 31.700 -0.136 0.000 0.783 34 V N -2.555 117.357 119.914 -0.004 0.000 2.788 34 V HA -0.087 4.017 4.120 -0.027 0.000 0.251 34 V C 1.540 177.200 176.094 -0.725 0.000 1.068 34 V CA 1.571 63.536 62.300 -0.559 0.000 1.090 34 V CB -0.929 30.161 31.823 -1.222 0.000 0.710 34 V HN 0.026 nan 8.190 nan 0.000 0.467 35 F N 0.007 119.935 119.950 -0.037 0.000 2.712 35 F HA 0.199 4.710 4.527 -0.027 0.000 0.297 35 F C 2.309 178.103 175.800 -0.010 0.000 1.114 35 F CA -0.050 57.916 58.000 -0.057 0.000 1.305 35 F CB -0.380 38.549 39.000 -0.119 0.000 1.086 35 F HN 0.007 nan 8.300 nan 0.000 0.599 36 R N 0.859 121.452 120.500 0.155 0.000 2.127 36 R HA -0.078 4.246 4.340 -0.027 0.000 0.238 36 R C 2.178 178.520 176.300 0.068 0.000 1.134 36 R CA 1.638 57.797 56.100 0.098 0.000 0.975 36 R CB -1.472 28.867 30.300 0.064 0.000 0.865 36 R HN 0.300 nan 8.270 nan 0.000 0.447 37 G N 1.830 110.651 108.800 0.036 0.000 2.433 37 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.216 37 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.216 37 G C 1.355 176.276 174.900 0.034 0.000 1.186 37 G CA 0.732 45.839 45.100 0.011 0.000 0.779 37 G HN 0.301 nan 8.290 nan 0.000 0.543 38 I N 0.672 121.283 120.570 0.069 0.000 2.394 38 I HA -0.060 4.094 4.170 -0.027 0.000 0.251 38 I C 2.677 178.915 176.117 0.203 0.000 1.136 38 I CA 0.687 62.059 61.300 0.119 0.000 1.425 38 I CB -0.042 38.079 38.000 0.202 0.000 1.079 38 I HN 0.037 nan 8.210 nan 0.000 0.425 39 V N 0.668 120.713 119.914 0.218 0.000 2.343 39 V HA -0.266 3.838 4.120 -0.027 0.000 0.247 39 V C 2.683 178.936 176.094 0.265 0.000 1.051 39 V CA 2.173 64.644 62.300 0.286 0.000 1.036 39 V CB -0.825 31.082 31.823 0.139 0.000 0.654 39 V HN 0.424 nan 8.190 nan 0.000 0.451 40 R N -0.328 120.256 120.500 0.140 0.000 2.096 40 R HA -0.146 4.177 4.340 -0.027 0.000 0.235 40 R C 2.324 178.657 176.300 0.056 0.000 1.127 40 R CA 1.962 58.120 56.100 0.096 0.000 0.968 40 R CB -0.380 29.951 30.300 0.051 0.000 0.861 40 R HN 0.517 nan 8.270 nan 0.000 0.440 41 T N 0.579 115.143 114.554 0.016 0.000 2.777 41 T HA -0.147 4.187 4.350 -0.027 0.000 0.266 41 T C 1.524 176.119 174.700 -0.173 0.000 1.040 41 T CA 1.446 63.496 62.100 -0.083 0.000 1.141 41 T CB -0.146 68.655 68.868 -0.113 0.000 0.868 41 T HN 0.169 nan 8.240 nan 0.000 0.444 42 M N 1.829 121.355 119.600 -0.125 0.000 2.132 42 M HA 0.155 4.619 4.480 -0.027 0.000 0.263 42 M C 2.295 178.414 176.300 -0.301 0.000 1.065 42 M CA 1.266 56.357 55.300 -0.348 0.000 1.122 42 M CB -0.804 31.668 32.600 -0.215 0.000 1.365 42 M HN 0.194 nan 8.290 nan 0.000 0.411 43 A N -0.212 122.653 122.820 0.075 0.000 1.908 43 A HA -0.011 4.292 4.320 -0.027 0.000 0.218 43 A C 2.367 180.013 177.584 0.104 0.000 1.181 43 A CA 2.103 54.290 52.037 0.250 0.000 0.627 43 A CB -1.432 17.755 19.000 0.311 0.000 0.818 43 A HN 0.640 nan 8.150 nan 0.000 0.445 44 A N -0.419 122.396 122.820 -0.009 0.000 1.972 44 A HA 0.007 4.311 4.320 -0.027 0.000 0.219 44 A C 2.142 179.657 177.584 -0.115 0.000 1.169 44 A CA 1.379 53.396 52.037 -0.034 0.000 0.635 44 A CB -0.517 18.445 19.000 -0.064 0.000 0.810 44 A HN 0.484 nan 8.150 nan 0.000 0.446 45 L N -2.150 118.859 121.223 -0.357 0.000 2.056 45 L HA -0.188 4.136 4.340 -0.027 0.000 0.207 45 L C 2.549 179.299 176.870 -0.201 0.000 1.078 45 L CA 1.305 55.742 54.840 -0.673 0.000 0.749 45 L CB -0.646 40.476 42.059 -1.561 0.000 0.901 45 L HN 0.414 nan 8.230 nan 0.000 0.433 46 Y N 0.316 120.569 120.300 -0.078 0.000 2.200 46 Y HA -0.239 4.295 4.550 -0.026 0.000 0.290 46 Y C 2.493 178.532 175.900 0.232 0.000 1.137 46 Y CA 1.035 59.223 58.100 0.147 0.000 1.163 46 Y CB -0.532 37.985 38.460 0.095 0.000 0.988 46 Y HN 0.209 nan 8.280 nan 0.000 0.518 47 D N -0.421 120.185 120.400 0.343 0.000 2.178 47 D HA -0.144 4.480 4.640 -0.027 0.000 0.201 47 D C 2.167 178.649 176.300 0.304 0.000 0.980 47 D CA 0.734 54.932 54.000 0.330 0.000 0.842 47 D CB -0.354 40.566 40.800 0.200 0.000 0.948 47 D HN 0.224 nan 8.370 nan 0.000 0.472 48 L N 1.098 122.466 121.223 0.243 0.000 2.191 48 L HA -0.158 4.166 4.340 -0.027 0.000 0.212 48 L C 2.024 179.042 176.870 0.246 0.000 1.103 48 L CA 1.438 56.429 54.840 0.253 0.000 0.769 48 L CB -0.375 41.809 42.059 0.207 0.000 0.908 48 L HN 0.013 nan 8.230 nan 0.000 0.438 49 Q N -1.580 118.324 119.800 0.173 0.000 2.364 49 Q HA -0.143 4.181 4.340 -0.027 0.000 0.207 49 Q C 1.035 176.863 176.000 -0.286 0.000 0.970 49 Q CA 1.031 56.796 55.803 -0.063 0.000 0.888 49 Q CB -0.086 28.557 28.738 -0.159 0.000 0.951 49 Q HN 0.683 nan 8.270 nan 0.000 0.469 50 H N -0.532 118.629 119.070 0.151 0.000 2.652 50 H HA 0.112 4.652 4.556 -0.027 0.000 0.274 50 H C -0.011 175.370 175.328 0.088 0.000 1.021 50 H CA -0.097 56.010 56.048 0.098 0.000 1.187 50 H CB 0.531 30.342 29.762 0.081 0.000 1.505 50 H HN 0.158 nan 8.280 nan 0.000 0.530 51 D N 2.348 122.861 120.400 0.188 0.000 2.383 51 D HA 0.014 4.638 4.640 -0.027 0.000 0.252 51 D C -1.659 174.658 176.300 0.029 0.000 1.166 51 D CA -1.787 52.291 54.000 0.131 0.000 0.879 51 D CB 2.145 43.081 40.800 0.227 0.000 1.164 51 D HN 0.023 nan 8.370 nan 0.000 0.462 52 P HA -0.154 nan 4.420 nan 0.000 0.216 52 P C 1.107 178.324 177.300 -0.139 0.000 1.154 52 P CA 1.391 64.458 63.100 -0.054 0.000 0.865 52 P CB 0.213 31.884 31.700 -0.049 0.000 0.789 53 R N -2.225 118.088 120.500 -0.311 0.000 2.152 53 R HA -0.115 4.209 4.340 -0.027 0.000 0.232 53 R C 1.284 177.243 176.300 -0.568 0.000 1.117 53 R CA 1.279 57.043 56.100 -0.560 0.000 0.981 53 R CB -0.451 29.254 30.300 -0.991 0.000 0.870 53 R HN 0.366 nan 8.270 nan 0.000 0.451 54 Y N -1.414 118.903 120.300 0.028 0.000 2.453 54 Y HA 0.281 4.815 4.550 -0.026 0.000 0.247 54 Y C 1.818 177.718 175.900 0.001 0.000 1.124 54 Y CA -0.920 57.193 58.100 0.022 0.000 1.243 54 Y CB -0.086 38.399 38.460 0.043 0.000 1.213 54 Y HN -0.153 nan 8.280 nan 0.000 0.523 55 R N 1.167 121.721 120.500 0.090 0.000 2.103 55 R HA -0.183 4.141 4.340 -0.027 0.000 0.242 55 R C 1.295 177.610 176.300 0.026 0.000 1.142 55 R CA 1.897 58.017 56.100 0.034 0.000 0.960 55 R CB 0.144 30.451 30.300 0.011 0.000 0.858 55 R HN 0.229 nan 8.270 nan 0.000 0.439 56 E N -0.209 120.011 120.200 0.034 0.000 2.274 56 E HA -0.088 4.246 4.350 -0.027 0.000 0.194 56 E C 1.933 178.557 176.600 0.041 0.000 0.996 56 E CA 0.721 57.142 56.400 0.035 0.000 0.840 56 E CB 0.149 29.866 29.700 0.028 0.000 0.772 56 E HN 0.234 nan 8.360 nan 0.000 0.491 57 V N 0.614 120.561 119.914 0.057 0.000 2.500 57 V HA -0.073 4.030 4.120 -0.027 0.000 0.243 57 V C 2.174 178.251 176.094 -0.027 0.000 1.039 57 V CA 0.870 63.192 62.300 0.036 0.000 1.053 57 V CB -0.159 31.716 31.823 0.086 0.000 0.695 57 V HN 0.168 nan 8.190 nan 0.000 0.463 58 L N 0.247 121.452 121.223 -0.031 0.000 2.529 58 L HA 0.176 4.500 4.340 -0.027 0.000 0.223 58 L C 0.937 177.746 176.870 -0.100 0.000 1.113 58 L CA 0.679 55.438 54.840 -0.135 0.000 0.861 58 L CB -0.158 41.828 42.059 -0.122 0.000 1.012 58 L HN 0.548 nan 8.230 nan 0.000 0.461 59 T N -2.836 111.702 114.554 -0.025 0.000 2.864 59 T HA 0.530 4.864 4.350 -0.027 0.000 0.299 59 T C -1.037 173.715 174.700 0.086 0.000 1.166 59 T CA -0.651 61.441 62.100 -0.013 0.000 1.007 59 T CB 2.155 70.962 68.868 -0.101 0.000 1.219 59 T HN 0.082 nan 8.240 nan 0.000 0.506 60 Y N -1.193 119.106 120.300 -0.003 0.000 2.553 60 Y HA 0.822 5.355 4.550 -0.027 0.000 0.347 60 Y C -0.548 175.340 175.900 -0.020 0.000 1.019 60 Y CA -1.266 56.836 58.100 0.004 0.000 1.032 60 Y CB 1.528 40.008 38.460 0.034 0.000 1.284 60 Y HN 0.935 nan 8.280 nan 0.000 0.466 61 E N 1.614 121.871 120.200 0.095 0.000 2.231 61 E HA 0.392 4.726 4.350 -0.027 0.000 0.277 61 E C -1.491 175.169 176.600 0.101 0.000 0.999 61 E CA -0.712 55.675 56.400 -0.023 0.000 0.827 61 E CB 1.368 31.062 29.700 -0.010 0.000 1.101 61 E HN 0.798 nan 8.360 nan 0.000 0.393 62 E N 3.567 123.772 120.200 0.008 0.000 2.313 62 E HA 0.088 4.422 4.350 -0.027 0.000 0.280 62 E C -1.300 175.333 176.600 0.055 0.000 0.898 62 E CA -0.280 56.194 56.400 0.123 0.000 0.803 62 E CB 0.790 30.684 29.700 0.324 0.000 1.286 62 E HN 0.649 nan 8.360 nan 0.000 0.401 63 E N 2.688 122.922 120.200 0.058 0.000 2.228 63 E HA -0.316 4.018 4.350 -0.027 0.000 0.213 63 E C 0.657 177.261 176.600 0.006 0.000 1.282 63 E CA 0.735 57.159 56.400 0.040 0.000 0.707 63 E CB -1.440 28.298 29.700 0.063 0.000 1.150 63 E HN 1.056 nan 8.360 nan 0.000 0.362 64 G N -0.935 107.854 108.800 -0.017 0.000 2.205 64 G HA2 -0.343 3.601 3.960 -0.027 0.000 0.261 64 G HA3 -0.343 3.601 3.960 -0.027 0.000 0.261 64 G C 0.267 175.115 174.900 -0.087 0.000 0.980 64 G CA 0.807 45.884 45.100 -0.038 0.000 0.632 64 G HN 0.173 nan 8.290 nan 0.000 0.533 65 K N -0.216 120.093 120.400 -0.153 0.000 2.238 65 K HA 0.721 5.025 4.320 -0.027 0.000 0.239 65 K C -0.060 176.240 176.600 -0.499 0.000 0.987 65 K CA -0.983 55.117 56.287 -0.311 0.000 0.857 65 K CB 1.890 34.169 32.500 -0.370 0.000 1.154 65 K HN 0.281 nan 8.250 nan 0.000 0.439 66 R N 1.552 121.717 120.500 -0.559 0.000 2.439 66 R HA 0.290 4.614 4.340 -0.027 0.000 0.310 66 R C -0.868 175.042 176.300 -0.649 0.000 0.955 66 R CA -0.392 55.392 56.100 -0.525 0.000 0.853 66 R CB 0.716 30.870 30.300 -0.244 0.000 1.171 66 R HN 0.610 nan 8.270 nan 0.000 0.449 67 H N 1.376 120.112 119.070 -0.557 0.000 2.670 67 H HA 0.335 4.875 4.556 -0.027 0.000 0.361 67 H C 0.130 175.246 175.328 -0.352 0.000 1.169 67 H CA -0.793 54.943 56.048 -0.520 0.000 1.198 67 H CB 1.797 31.130 29.762 -0.715 0.000 1.700 67 H HN 0.843 nan 8.280 nan 0.000 0.542 68 G N 0.561 109.447 108.800 0.144 0.000 2.398 68 G HA2 0.099 4.043 3.960 -0.027 0.000 0.246 68 G HA3 0.099 4.043 3.960 -0.027 0.000 0.246 68 G C 1.070 176.115 174.900 0.240 0.000 1.289 68 G CA -0.332 44.864 45.100 0.159 0.000 0.869 68 G HN 0.582 nan 8.290 nan 0.000 0.543 69 M N 2.824 122.472 119.600 0.080 0.000 2.195 69 M HA -0.167 4.296 4.480 -0.027 0.000 0.260 69 M C 2.633 178.918 176.300 -0.025 0.000 1.066 69 M CA 2.136 57.502 55.300 0.110 0.000 1.089 69 M CB -0.345 32.189 32.600 -0.111 0.000 1.377 69 M HN 0.640 nan 8.290 nan 0.000 0.411 70 S N -1.218 114.358 115.700 -0.207 0.000 2.547 70 S HA -0.075 4.378 4.470 -0.027 0.000 0.235 70 S C 1.366 175.804 174.600 -0.270 0.000 0.980 70 S CA 0.582 58.610 58.200 -0.287 0.000 0.941 70 S CB -1.024 61.961 63.200 -0.358 0.000 0.763 70 S HN 0.498 nan 8.310 nan 0.000 0.532 71 F N 0.604 120.634 119.950 0.133 0.000 2.746 71 F HA 0.465 4.976 4.527 -0.026 0.000 0.297 71 F C 0.695 176.657 175.800 0.270 0.000 1.113 71 F CA -1.005 57.129 58.000 0.223 0.000 1.367 71 F CB -0.075 38.995 39.000 0.117 0.000 1.111 71 F HN 0.187 nan 8.300 nan 0.000 0.590 72 L N 1.912 123.282 121.223 0.245 0.000 2.534 72 L HA 0.110 4.434 4.340 -0.027 0.000 0.271 72 L C -0.024 176.790 176.870 -0.095 0.000 1.178 72 L CA 0.292 55.037 54.840 -0.158 0.000 0.907 72 L CB -0.205 41.573 42.059 -0.467 0.000 1.164 72 L HN -0.001 nan 8.230 nan 0.000 0.482 73 I N 8.863 129.387 120.570 -0.076 0.000 2.347 73 I HA 0.199 4.352 4.170 -0.027 0.000 0.294 73 I C -1.762 174.301 176.117 -0.090 0.000 1.090 73 I CA -1.670 59.574 61.300 -0.092 0.000 1.314 73 I CB 0.409 38.362 38.000 -0.078 0.000 1.423 73 I HN 0.566 nan 8.210 nan 0.000 0.503 74 P HA 0.100 nan 4.420 nan 0.000 0.271 74 P C -0.393 176.912 177.300 0.008 0.000 1.220 74 P CA -0.293 62.796 63.100 -0.019 0.000 0.768 74 P CB 1.401 33.134 31.700 0.055 0.000 0.848 75 K N 0.979 121.379 120.400 0.000 0.000 2.370 75 K HA 0.145 4.449 4.320 -0.027 0.000 0.194 75 K C 1.102 177.714 176.600 0.020 0.000 1.070 75 K CA 0.725 57.019 56.287 0.012 0.000 0.998 75 K CB 0.286 32.788 32.500 0.003 0.000 0.911 75 K HN 0.621 nan 8.250 nan 0.000 0.533 76 T N -2.652 111.914 114.554 0.019 0.000 2.887 76 T HA 0.408 4.742 4.350 -0.027 0.000 0.292 76 T C 0.810 175.529 174.700 0.033 0.000 1.087 76 T CA -0.808 61.305 62.100 0.022 0.000 1.009 76 T CB 2.287 71.163 68.868 0.014 0.000 1.203 76 T HN -0.210 nan 8.240 nan 0.000 0.518 77 K N -0.115 120.303 120.400 0.030 0.000 2.211 77 K HA -0.071 4.233 4.320 -0.027 0.000 0.203 77 K C 1.967 178.594 176.600 0.044 0.000 1.050 77 K CA 0.928 57.237 56.287 0.038 0.000 0.945 77 K CB -0.058 32.458 32.500 0.027 0.000 0.732 77 K HN 0.530 nan 8.250 nan 0.000 0.451 78 E N 1.674 121.891 120.200 0.029 0.000 2.110 78 E HA -0.179 4.155 4.350 -0.027 0.000 0.193 78 E C 1.297 177.913 176.600 0.026 0.000 0.988 78 E CA 1.367 57.782 56.400 0.024 0.000 0.804 78 E CB -0.148 29.560 29.700 0.013 0.000 0.745 78 E HN 0.174 nan 8.360 nan 0.000 0.458 79 D N -0.163 120.249 120.400 0.020 0.000 2.144 79 D HA -0.108 4.515 4.640 -0.027 0.000 0.200 79 D C 2.115 178.441 176.300 0.042 0.000 0.978 79 D CA 0.536 54.539 54.000 0.004 0.000 0.833 79 D CB -0.166 40.624 40.800 -0.016 0.000 0.961 79 D HN 0.231 nan 8.370 nan 0.000 0.470 80 L N 0.628 121.910 121.223 0.098 0.000 2.046 80 L HA -0.174 4.150 4.340 -0.027 0.000 0.208 80 L C 2.491 179.515 176.870 0.257 0.000 1.077 80 L CA 1.130 56.093 54.840 0.205 0.000 0.747 80 L CB -0.308 41.855 42.059 0.173 0.000 0.896 80 L HN 0.010 nan 8.230 nan 0.000 0.432 81 K N 0.397 120.898 120.400 0.168 0.000 2.057 81 K HA -0.206 4.098 4.320 -0.027 0.000 0.207 81 K C 2.253 178.913 176.600 0.100 0.000 1.049 81 K CA 1.358 57.740 56.287 0.158 0.000 0.931 81 K CB 0.025 32.570 32.500 0.075 0.000 0.714 81 K HN 0.185 nan 8.250 nan 0.000 0.440 82 R N 0.129 120.651 120.500 0.036 0.000 2.081 82 R HA -0.086 4.238 4.340 -0.027 0.000 0.235 82 R C 2.521 178.754 176.300 -0.112 0.000 1.131 82 R CA 1.744 57.830 56.100 -0.022 0.000 0.960 82 R CB -0.209 30.071 30.300 -0.033 0.000 0.856 82 R HN 0.200 nan 8.270 nan 0.000 0.436 83 R N -0.327 120.078 120.500 -0.157 0.000 2.081 83 R HA -0.085 4.239 4.340 -0.027 0.000 0.235 83 R C 2.438 178.285 176.300 -0.757 0.000 1.131 83 R CA 1.375 57.195 56.100 -0.466 0.000 0.960 83 R CB -0.535 29.550 30.300 -0.359 0.000 0.856 83 R HN 0.352 nan 8.270 nan 0.000 0.436 84 G N 0.713 109.348 108.800 -0.275 0.000 2.418 84 G HA2 -0.254 3.690 3.960 -0.027 0.000 0.217 84 G HA3 -0.254 3.690 3.960 -0.027 0.000 0.217 84 G C 1.326 176.333 174.900 0.178 0.000 1.158 84 G CA 0.316 45.419 45.100 0.004 0.000 0.771 84 G HN 0.195 nan 8.290 nan 0.000 0.545 85 Q N 0.420 120.290 119.800 0.117 0.000 2.167 85 Q HA 0.058 4.382 4.340 -0.027 0.000 0.202 85 Q C 2.892 178.893 176.000 0.001 0.000 0.970 85 Q CA 1.268 57.141 55.803 0.117 0.000 0.855 85 Q CB -0.543 28.232 28.738 0.062 0.000 0.911 85 Q HN 0.472 nan 8.270 nan 0.000 0.438 86 A N -0.092 122.630 122.820 -0.163 0.000 1.897 86 A HA -0.158 4.146 4.320 -0.027 0.000 0.215 86 A C 1.782 179.242 177.584 -0.207 0.000 1.181 86 A CA 0.942 52.817 52.037 -0.270 0.000 0.620 86 A CB -0.685 18.062 19.000 -0.421 0.000 0.821 86 A HN 0.260 nan 8.150 nan 0.000 0.443 87 Y N 0.260 120.451 120.300 -0.181 0.000 2.128 87 Y HA -0.204 4.331 4.550 -0.026 0.000 0.284 87 Y C 2.400 178.248 175.900 -0.087 0.000 1.154 87 Y CA 1.706 59.703 58.100 -0.171 0.000 1.149 87 Y CB -0.714 37.583 38.460 -0.272 0.000 0.976 87 Y HN 0.293 nan 8.280 nan 0.000 0.505 88 K N 0.505 120.985 120.400 0.134 0.000 2.026 88 K HA -0.143 4.161 4.320 -0.027 0.000 0.208 88 K C 2.022 178.689 176.600 0.111 0.000 1.048 88 K CA 1.057 57.427 56.287 0.137 0.000 0.929 88 K CB -0.882 31.823 32.500 0.341 0.000 0.713 88 K HN 0.233 nan 8.250 nan 0.000 0.439 89 L N -0.395 120.877 121.223 0.081 0.000 2.046 89 L HA -0.105 4.219 4.340 -0.027 0.000 0.208 89 L C 1.831 178.765 176.870 0.108 0.000 1.077 89 L CA 1.763 56.622 54.840 0.032 0.000 0.747 89 L CB -0.726 41.306 42.059 -0.044 0.000 0.896 89 L HN 0.314 nan 8.230 nan 0.000 0.432 90 W N -0.095 121.140 121.300 -0.108 0.000 2.379 90 W HA -0.072 4.572 4.660 -0.028 0.000 0.307 90 W C 2.675 179.114 176.519 -0.134 0.000 1.200 90 W CA 1.770 59.034 57.345 -0.136 0.000 1.297 90 W CB -1.213 28.168 29.460 -0.131 0.000 1.140 90 W HN 0.320 nan 8.180 nan 0.000 0.507 91 A N 0.054 122.945 122.820 0.119 0.000 1.908 91 A HA -0.231 4.073 4.320 -0.027 0.000 0.218 91 A C 1.791 179.365 177.584 -0.017 0.000 1.181 91 A CA 2.192 54.230 52.037 0.000 0.000 0.627 91 A CB -0.911 18.075 19.000 -0.023 0.000 0.818 91 A HN 0.167 nan 8.150 nan 0.000 0.445 92 D N -0.318 120.089 120.400 0.011 0.000 2.182 92 D HA -0.136 4.488 4.640 -0.027 0.000 0.201 92 D C 2.025 178.305 176.300 -0.033 0.000 0.986 92 D CA 1.104 55.105 54.000 0.001 0.000 0.847 92 D CB -0.271 40.538 40.800 0.015 0.000 0.942 92 D HN 0.403 nan 8.370 nan 0.000 0.467 93 Q N 0.289 120.053 119.800 -0.061 0.000 2.181 93 Q HA -0.064 4.260 4.340 -0.027 0.000 0.205 93 Q C 0.808 176.748 176.000 -0.099 0.000 0.980 93 Q CA 0.849 56.596 55.803 -0.093 0.000 0.862 93 Q CB -0.179 28.472 28.738 -0.146 0.000 0.905 93 Q HN 0.383 nan 8.270 nan 0.000 0.429 94 N N -0.275 118.363 118.700 -0.104 0.000 2.351 94 N HA 0.188 4.912 4.740 -0.027 0.000 0.254 94 N C -0.062 175.412 175.510 -0.060 0.000 1.241 94 N CA -0.091 52.899 53.050 -0.100 0.000 0.883 94 N CB 1.053 39.454 38.487 -0.144 0.000 1.202 94 N HN 0.132 nan 8.380 nan 0.000 0.512 95 L N -0.190 121.009 121.223 -0.039 0.000 3.976 95 L HA -0.297 4.026 4.340 -0.027 0.000 0.418 95 L C 0.984 177.867 176.870 0.022 0.000 1.177 95 L CA 0.629 55.463 54.840 -0.009 0.000 0.968 95 L CB -2.214 39.828 42.059 -0.029 0.000 1.933 95 L HN 0.422 nan 8.230 nan 0.000 0.976 96 G N -1.506 107.287 108.800 -0.011 0.000 2.168 96 G HA2 -0.353 3.591 3.960 -0.027 0.000 0.257 96 G HA3 -0.353 3.591 3.960 -0.027 0.000 0.257 96 G C 0.739 175.618 174.900 -0.035 0.000 0.997 96 G CA 0.594 45.680 45.100 -0.023 0.000 0.708 96 G HN 0.333 nan 8.290 nan 0.000 0.520 97 M N -0.833 118.749 119.600 -0.029 0.000 2.514 97 M HA 0.340 4.804 4.480 -0.027 0.000 0.258 97 M C 1.535 177.753 176.300 -0.136 0.000 1.119 97 M CA 0.478 55.768 55.300 -0.017 0.000 1.111 97 M CB -0.106 32.577 32.600 0.140 0.000 1.390 97 M HN 0.482 nan 8.290 nan 0.000 0.475 98 M N 0.546 120.029 119.600 -0.195 0.000 2.094 98 M HA 0.308 4.772 4.480 -0.027 0.000 0.348 98 M C 0.960 177.028 176.300 -0.388 0.000 1.267 98 M CA -0.202 54.916 55.300 -0.303 0.000 1.125 98 M CB 0.803 33.200 32.600 -0.338 0.000 1.527 98 M HN 0.177 nan 8.290 nan 0.000 0.447 99 G N 3.853 112.338 108.800 -0.525 0.000 2.603 99 G HA2 0.010 3.954 3.960 -0.027 0.000 0.214 99 G HA3 0.010 3.954 3.960 -0.027 0.000 0.214 99 G C 0.761 175.358 174.900 -0.505 0.000 1.140 99 G CA 0.083 44.836 45.100 -0.579 0.000 0.800 99 G HN 0.512 nan 8.290 nan 0.000 0.533 100 R N 1.173 121.415 120.500 -0.429 0.000 2.767 100 R HA 0.244 4.568 4.340 -0.027 0.000 0.377 100 R C 0.483 176.584 176.300 -0.332 0.000 1.151 100 R CA -0.897 55.023 56.100 -0.300 0.000 1.046 100 R CB -0.298 29.962 30.300 -0.067 0.000 1.404 100 R HN 0.322 nan 8.270 nan 0.000 0.580 101 S N 0.493 115.955 115.700 -0.398 0.000 2.568 101 S HA 0.132 4.585 4.470 -0.027 0.000 0.282 101 S C -1.146 173.379 174.600 -0.125 0.000 1.338 101 S CA -0.818 57.131 58.200 -0.417 0.000 1.045 101 S CB 1.047 64.047 63.200 -0.334 0.000 0.873 101 S HN 0.095 nan 8.310 nan 0.000 0.516 102 P HA -0.207 nan 4.420 nan 0.000 0.218 102 P C 0.835 178.188 177.300 0.089 0.000 1.146 102 P CA 1.566 64.726 63.100 0.101 0.000 0.813 102 P CB -0.198 31.592 31.700 0.150 0.000 0.778 103 D N -0.957 119.537 120.400 0.157 0.000 2.263 103 D HA -0.238 4.386 4.640 -0.027 0.000 0.208 103 D C 2.021 178.337 176.300 0.027 0.000 0.971 103 D CA 0.841 54.868 54.000 0.046 0.000 0.867 103 D CB -1.452 39.398 40.800 0.083 0.000 0.929 103 D HN 0.243 nan 8.370 nan 0.000 0.492 104 Y N 1.265 121.486 120.300 -0.131 0.000 2.163 104 Y HA -0.035 4.499 4.550 -0.027 0.000 0.288 104 Y C 2.158 177.958 175.900 -0.166 0.000 1.136 104 Y CA 1.355 59.330 58.100 -0.208 0.000 1.147 104 Y CB -0.253 38.060 38.460 -0.245 0.000 0.987 104 Y HN -0.094 nan 8.280 nan 0.000 0.509 105 L N 0.106 121.273 121.223 -0.093 0.000 2.240 105 L HA -0.139 4.185 4.340 -0.027 0.000 0.211 105 L C 1.862 178.654 176.870 -0.131 0.000 1.106 105 L CA 0.645 55.374 54.840 -0.185 0.000 0.793 105 L CB -0.525 41.480 42.059 -0.091 0.000 0.927 105 L HN 0.238 nan 8.230 nan 0.000 0.446 106 N N 0.710 119.321 118.700 -0.148 0.000 2.244 106 N HA -0.126 4.598 4.740 -0.027 0.000 0.183 106 N C 1.913 177.327 175.510 -0.160 0.000 1.016 106 N CA 1.386 54.281 53.050 -0.258 0.000 0.866 106 N CB -0.164 37.882 38.487 -0.736 0.000 0.980 106 N HN 0.283 nan 8.380 nan 0.000 0.430 107 A N 0.688 123.431 122.820 -0.129 0.000 1.902 107 A HA -0.074 4.230 4.320 -0.027 0.000 0.217 107 A C 2.490 180.035 177.584 -0.065 0.000 1.181 107 A CA 1.212 53.218 52.037 -0.052 0.000 0.623 107 A CB -0.717 18.291 19.000 0.012 0.000 0.818 107 A HN 0.093 nan 8.150 nan 0.000 0.443 108 V N -0.379 119.449 119.914 -0.142 0.000 2.261 108 V HA -0.228 3.875 4.120 -0.027 0.000 0.246 108 V C 2.578 178.532 176.094 -0.234 0.000 1.047 108 V CA 2.063 64.257 62.300 -0.176 0.000 1.015 108 V CB -0.802 30.897 31.823 -0.207 0.000 0.642 108 V HN 0.371 nan 8.190 nan 0.000 0.446 109 V N -0.212 119.649 119.914 -0.088 0.000 2.407 109 V HA -0.300 3.804 4.120 -0.027 0.000 0.248 109 V C 2.403 178.578 176.094 0.136 0.000 1.055 109 V CA 2.146 64.487 62.300 0.068 0.000 1.049 109 V CB -0.688 31.299 31.823 0.272 0.000 0.662 109 V HN 0.528 nan 8.190 nan 0.000 0.455 110 M N 0.880 120.551 119.600 0.119 0.000 2.080 110 M HA -0.170 4.294 4.480 -0.027 0.000 0.260 110 M C 2.186 178.409 176.300 -0.129 0.000 1.068 110 M CA 2.715 58.007 55.300 -0.014 0.000 1.109 110 M CB -0.866 31.748 32.600 0.022 0.000 1.342 110 M HN 0.323 nan 8.290 nan 0.000 0.405 111 A N -0.463 122.332 122.820 -0.042 0.000 1.898 111 A HA -0.198 4.106 4.320 -0.027 0.000 0.216 111 A C 1.876 179.561 177.584 0.169 0.000 1.181 111 A CA 1.329 53.396 52.037 0.050 0.000 0.620 111 A CB -1.178 17.926 19.000 0.172 0.000 0.819 111 A HN 0.581 nan 8.150 nan 0.000 0.442 112 Y N 0.005 120.304 120.300 -0.001 0.000 2.165 112 Y HA -0.171 4.363 4.550 -0.027 0.000 0.286 112 Y C 2.975 178.873 175.900 -0.004 0.000 1.155 112 Y CA 0.480 58.612 58.100 0.054 0.000 1.164 112 Y CB -1.112 37.297 38.460 -0.086 0.000 0.978 112 Y HN 0.349 nan 8.280 nan 0.000 0.513 113 A N -0.271 122.572 122.820 0.039 0.000 1.873 113 A HA -0.060 4.244 4.320 -0.027 0.000 0.215 113 A C 2.521 180.030 177.584 -0.125 0.000 1.186 113 A CA 1.858 53.825 52.037 -0.116 0.000 0.616 113 A CB -1.193 17.548 19.000 -0.432 0.000 0.823 113 A HN 0.365 nan 8.150 nan 0.000 0.442 114 A N -0.683 122.046 122.820 -0.151 0.000 1.933 114 A HA -0.019 4.285 4.320 -0.027 0.000 0.218 114 A C 1.950 179.517 177.584 -0.029 0.000 1.175 114 A CA 1.838 53.822 52.037 -0.088 0.000 0.628 114 A CB -0.503 18.453 19.000 -0.072 0.000 0.814 114 A HN 0.430 nan 8.150 nan 0.000 0.444 115 S N -0.312 115.350 115.700 -0.062 0.000 2.573 115 S HA 0.459 4.913 4.470 -0.027 0.000 0.244 115 S C 1.500 175.902 174.600 -0.331 0.000 0.984 115 S CA 0.237 58.261 58.200 -0.293 0.000 1.001 115 S CB 0.268 63.243 63.200 -0.375 0.000 0.788 115 S HN 0.719 nan 8.310 nan 0.000 0.456 116 A N 2.165 124.954 122.820 -0.052 0.000 1.986 116 A HA -0.212 4.092 4.320 -0.027 0.000 0.220 116 A C 1.760 179.401 177.584 0.096 0.000 1.171 116 A CA 1.686 53.799 52.037 0.126 0.000 0.640 116 A CB -0.435 18.617 19.000 0.086 0.000 0.811 116 A HN 0.376 nan 8.150 nan 0.000 0.451 117 D N -1.759 118.612 120.400 -0.048 0.000 2.221 117 D HA -0.189 4.435 4.640 -0.027 0.000 0.204 117 D C 1.461 177.725 176.300 -0.059 0.000 0.982 117 D CA 1.376 55.382 54.000 0.010 0.000 0.857 117 D CB -0.441 40.443 40.800 0.140 0.000 0.934 117 D HN 0.693 nan 8.370 nan 0.000 0.475 118 Y N 0.385 120.385 120.300 -0.500 0.000 2.193 118 Y HA -0.244 4.291 4.550 -0.026 0.000 0.285 118 Y C 1.472 177.064 175.900 -0.513 0.000 1.166 118 Y CA 1.382 59.131 58.100 -0.585 0.000 1.181 118 Y CB -0.453 37.383 38.460 -1.039 0.000 0.976 118 Y HN -0.115 nan 8.280 nan 0.000 0.520 119 F N 0.328 120.209 119.950 -0.115 0.000 2.804 119 F HA 0.238 4.749 4.527 -0.027 0.000 0.303 119 F C 1.913 177.705 175.800 -0.014 0.000 1.154 119 F CA 0.482 58.441 58.000 -0.068 0.000 1.401 119 F CB -0.638 38.387 39.000 0.042 0.000 1.106 119 F HN 0.236 nan 8.300 nan 0.000 0.568 120 G N 1.371 110.192 108.800 0.035 0.000 2.629 120 G HA2 -0.466 3.478 3.960 -0.027 0.000 0.313 120 G HA3 -0.466 3.478 3.960 -0.027 0.000 0.313 120 G C 1.095 175.990 174.900 -0.007 0.000 1.217 120 G CA 0.970 46.067 45.100 -0.004 0.000 0.994 120 G HN 0.356 nan 8.290 nan 0.000 0.549 121 E N 0.596 120.715 120.200 -0.135 0.000 2.333 121 E HA 0.105 4.439 4.350 -0.027 0.000 0.198 121 E C 1.912 178.348 176.600 -0.272 0.000 1.007 121 E CA 1.442 57.676 56.400 -0.277 0.000 0.845 121 E CB -0.192 29.209 29.700 -0.498 0.000 0.766 121 E HN 0.444 nan 8.360 nan 0.000 0.507 122 F N -0.043 119.972 119.950 0.108 0.000 2.693 122 F HA 0.407 4.918 4.527 -0.027 0.000 0.303 122 F C 1.921 177.814 175.800 0.156 0.000 1.097 122 F CA -0.161 57.931 58.000 0.154 0.000 1.330 122 F CB -0.293 38.830 39.000 0.205 0.000 1.067 122 F HN 0.018 nan 8.300 nan 0.000 0.565 123 A N 0.119 123.097 122.820 0.264 0.000 1.883 123 A HA -0.249 4.055 4.320 -0.027 0.000 0.217 123 A C 2.219 179.896 177.584 0.155 0.000 1.186 123 A CA 2.075 54.236 52.037 0.206 0.000 0.624 123 A CB -0.520 18.568 19.000 0.147 0.000 0.822 123 A HN 0.277 nan 8.150 nan 0.000 0.444 124 E N 0.524 120.813 120.200 0.147 0.000 2.153 124 E HA -0.148 4.186 4.350 -0.027 0.000 0.194 124 E C 1.770 178.484 176.600 0.190 0.000 0.988 124 E CA 1.407 57.891 56.400 0.140 0.000 0.811 124 E CB -0.313 29.454 29.700 0.111 0.000 0.746 124 E HN 0.566 nan 8.360 nan 0.000 0.466 125 N N -0.373 118.485 118.700 0.264 0.000 2.104 125 N HA -0.132 4.592 4.740 -0.027 0.000 0.190 125 N C 1.783 177.501 175.510 0.346 0.000 1.024 125 N CA 1.434 54.706 53.050 0.369 0.000 0.853 125 N CB -0.416 38.378 38.487 0.513 0.000 1.008 125 N HN 0.081 nan 8.380 nan 0.000 0.424 126 V N 1.417 121.402 119.914 0.119 0.000 2.261 126 V HA -0.186 3.918 4.120 -0.027 0.000 0.246 126 V C 2.361 178.482 176.094 0.046 0.000 1.047 126 V CA 1.501 63.671 62.300 -0.217 0.000 1.015 126 V CB -0.386 31.160 31.823 -0.460 0.000 0.642 126 V HN 0.272 nan 8.190 nan 0.000 0.446 127 R N 0.161 120.721 120.500 0.100 0.000 2.091 127 R HA -0.164 4.160 4.340 -0.027 0.000 0.238 127 R C 2.266 178.709 176.300 0.238 0.000 1.136 127 R CA 1.703 57.897 56.100 0.157 0.000 0.959 127 R CB -0.472 29.901 30.300 0.122 0.000 0.856 127 R HN 0.528 nan 8.270 nan 0.000 0.437 128 N N 0.002 118.836 118.700 0.223 0.000 2.188 128 N HA -0.186 4.537 4.740 -0.027 0.000 0.184 128 N C 1.574 177.255 175.510 0.284 0.000 1.018 128 N CA 1.074 54.259 53.050 0.225 0.000 0.858 128 N CB -0.295 38.315 38.487 0.206 0.000 0.989 128 N HN 0.241 nan 8.380 nan 0.000 0.426 129 Y N 0.800 121.237 120.300 0.228 0.000 2.200 129 Y HA -0.241 4.293 4.550 -0.027 0.000 0.290 129 Y C 2.425 178.495 175.900 0.283 0.000 1.137 129 Y CA 1.240 59.520 58.100 0.300 0.000 1.163 129 Y CB -0.751 37.906 38.460 0.328 0.000 0.988 129 Y HN 0.098 nan 8.280 nan 0.000 0.518 130 Y N 0.961 121.311 120.300 0.083 0.000 2.097 130 Y HA -0.260 4.274 4.550 -0.027 0.000 0.282 130 Y C 2.456 178.307 175.900 -0.082 0.000 1.152 130 Y CA 2.213 60.319 58.100 0.010 0.000 1.136 130 Y CB -0.620 37.877 38.460 0.063 0.000 0.975 130 Y HN -0.020 nan 8.280 nan 0.000 0.498 131 R N -1.177 119.230 120.500 -0.154 0.000 2.105 131 R HA -0.233 4.090 4.340 -0.027 0.000 0.239 131 R C 2.148 178.275 176.300 -0.289 0.000 1.135 131 R CA 1.717 57.633 56.100 -0.307 0.000 0.967 131 R CB -0.876 29.410 30.300 -0.024 0.000 0.861 131 R HN 0.512 nan 8.270 nan 0.000 0.442 132 Y N 1.658 121.797 120.300 -0.269 0.000 2.089 132 Y HA -0.179 4.354 4.550 -0.027 0.000 0.282 132 Y C 1.972 177.665 175.900 -0.345 0.000 1.139 132 Y CA 1.394 59.353 58.100 -0.236 0.000 1.123 132 Y CB -0.529 37.848 38.460 -0.138 0.000 0.980 132 Y HN -0.086 nan 8.280 nan 0.000 0.493 133 L N 0.106 120.976 121.223 -0.588 0.000 2.042 133 L HA -0.257 4.066 4.340 -0.027 0.000 0.210 133 L C 2.820 179.212 176.870 -0.796 0.000 1.076 133 L CA 1.935 56.425 54.840 -0.582 0.000 0.749 133 L CB -0.644 41.261 42.059 -0.257 0.000 0.893 133 L HN 0.208 nan 8.230 nan 0.000 0.432 134 R N 0.301 120.049 120.500 -1.255 0.000 2.070 134 R HA -0.181 4.143 4.340 -0.027 0.000 0.233 134 R C 1.913 177.633 176.300 -0.966 0.000 1.137 134 R CA 2.065 57.030 56.100 -1.892 0.000 0.945 134 R CB -0.206 29.052 30.300 -1.737 0.000 0.845 134 R HN 0.300 nan 8.270 nan 0.000 0.430 135 D N 0.396 120.412 120.400 -0.639 0.000 2.123 135 D HA -0.161 4.463 4.640 -0.027 0.000 0.196 135 D C 1.833 177.989 176.300 -0.240 0.000 0.992 135 D CA 1.182 55.000 54.000 -0.302 0.000 0.833 135 D CB -0.104 40.587 40.800 -0.183 0.000 0.954 135 D HN 0.352 nan 8.370 nan 0.000 0.455 136 Q N 0.081 119.678 119.800 -0.337 0.000 2.392 136 Q HA -0.029 4.295 4.340 -0.027 0.000 0.203 136 Q C -0.191 175.671 176.000 -0.229 0.000 0.917 136 Q CA 0.122 55.761 55.803 -0.274 0.000 0.939 136 Q CB 0.444 28.950 28.738 -0.388 0.000 1.063 136 Q HN 0.160 nan 8.270 nan 0.000 0.516 137 D N 0.617 120.863 120.400 -0.257 0.000 2.689 137 D HA -0.175 4.448 4.640 -0.027 0.000 0.237 137 D C -0.873 175.461 176.300 0.058 0.000 1.148 137 D CA 0.363 54.339 54.000 -0.041 0.000 0.656 137 D CB -1.191 39.626 40.800 0.028 0.000 1.050 137 D HN 0.211 nan 8.370 nan 0.000 0.426 138 L N -0.430 120.789 121.223 -0.007 0.000 2.453 138 L HA 0.539 4.863 4.340 -0.027 0.000 0.261 138 L C 1.288 178.306 176.870 0.247 0.000 1.179 138 L CA -0.236 54.642 54.840 0.062 0.000 0.813 138 L CB 0.757 42.764 42.059 -0.088 0.000 1.110 138 L HN 0.230 nan 8.230 nan 0.000 0.466 139 A N 1.081 124.072 122.820 0.285 0.000 2.306 139 A HA 0.679 4.983 4.320 -0.027 0.000 0.314 139 A C -0.061 177.661 177.584 0.230 0.000 1.164 139 A CA -0.350 51.874 52.037 0.312 0.000 0.822 139 A CB 0.815 20.034 19.000 0.366 0.000 1.130 139 A HN 0.739 nan 8.150 nan 0.000 0.496 140 T N -1.215 113.475 114.554 0.228 0.000 2.916 140 T HA 0.787 5.121 4.350 -0.027 0.000 0.292 140 T C -0.255 174.563 174.700 0.198 0.000 1.055 140 T CA -0.506 61.708 62.100 0.190 0.000 1.009 140 T CB 1.820 70.795 68.868 0.177 0.000 1.118 140 T HN 0.882 nan 8.240 nan 0.000 0.497 141 T N 0.436 115.091 114.554 0.168 0.000 2.896 141 T HA 0.632 4.966 4.350 -0.027 0.000 0.297 141 T C -1.801 173.062 174.700 0.271 0.000 1.108 141 T CA -0.667 61.566 62.100 0.222 0.000 1.004 141 T CB 1.271 70.192 68.868 0.089 0.000 1.159 141 T HN 1.119 nan 8.240 nan 0.000 0.499 142 H N 0.067 119.199 119.070 0.103 0.000 2.980 142 H HA 0.825 5.364 4.556 -0.027 0.000 0.367 142 H C -1.680 173.721 175.328 0.121 0.000 1.206 142 H CA -1.262 54.821 56.048 0.059 0.000 1.126 142 H CB 1.408 31.169 29.762 -0.003 0.000 1.838 142 H HN 0.778 nan 8.280 nan 0.000 0.552 143 A N 2.485 125.318 122.820 0.022 0.000 2.446 143 A HA 0.490 4.794 4.320 -0.027 0.000 0.282 143 A C -0.802 176.802 177.584 0.033 0.000 1.102 143 A CA -0.551 51.480 52.037 -0.011 0.000 0.737 143 A CB 0.550 19.621 19.000 0.118 0.000 1.212 143 A HN 0.384 nan 8.150 nan 0.000 0.434 144 L N 1.560 122.789 121.223 0.010 0.000 2.672 144 L HA 0.197 4.521 4.340 -0.027 0.000 0.236 144 L C 1.484 178.411 176.870 0.094 0.000 1.092 144 L CA 1.489 56.397 54.840 0.114 0.000 0.887 144 L CB 0.197 42.368 42.059 0.186 0.000 1.168 144 L HN 0.803 nan 8.230 nan 0.000 0.502 145 T N -2.231 112.353 114.554 0.050 0.000 2.929 145 T HA 0.447 4.781 4.350 -0.027 0.000 0.284 145 T C 0.261 174.976 174.700 0.026 0.000 1.014 145 T CA -0.816 61.306 62.100 0.037 0.000 1.051 145 T CB 1.434 70.311 68.868 0.015 0.000 1.028 145 T HN -0.079 nan 8.240 nan 0.000 0.485 146 N N 2.128 120.831 118.700 0.005 0.000 2.483 146 N HA 0.348 5.072 4.740 -0.027 0.000 0.269 146 N C -2.657 172.842 175.510 -0.018 0.000 1.209 146 N CA -1.658 51.383 53.050 -0.016 0.000 0.969 146 N CB 0.190 38.638 38.487 -0.064 0.000 1.173 146 N HN 0.458 nan 8.380 nan 0.000 0.475 147 P HA -0.037 nan 4.420 nan 0.000 0.262 147 P C -0.337 176.944 177.300 -0.031 0.000 1.182 147 P CA 0.222 63.313 63.100 -0.014 0.000 0.761 147 P CB 0.345 32.042 31.700 -0.005 0.000 0.795 148 Q N 3.205 122.984 119.800 -0.034 0.000 2.513 148 Q HA 0.108 4.432 4.340 -0.027 0.000 0.227 148 Q C -0.084 175.893 176.000 -0.037 0.000 1.257 148 Q CA -0.097 55.679 55.803 -0.044 0.000 0.915 148 Q CB -0.103 28.601 28.738 -0.057 0.000 1.507 148 Q HN 0.235 nan 8.270 nan 0.000 0.543 149 V N 2.742 122.634 119.914 -0.036 0.000 3.050 149 V HA 0.149 4.253 4.120 -0.027 0.000 0.223 149 V C 0.367 176.443 176.094 -0.030 0.000 1.162 149 V CA 0.132 62.414 62.300 -0.030 0.000 1.247 149 V CB 0.358 32.164 31.823 -0.029 0.000 1.125 149 V HN 0.615 nan 8.190 nan 0.000 0.508 150 N N 0.601 119.281 118.700 -0.033 0.000 2.682 150 N HA 0.223 4.947 4.740 -0.027 0.000 0.252 150 N C 0.599 176.091 175.510 -0.031 0.000 1.081 150 N CA -0.349 52.684 53.050 -0.029 0.000 0.844 150 N CB 0.969 39.441 38.487 -0.025 0.000 1.167 150 N HN -0.031 nan 8.380 nan 0.000 0.523 151 R N 1.392 121.874 120.500 -0.030 0.000 2.357 151 R HA 0.089 4.413 4.340 -0.027 0.000 0.202 151 R C 1.072 177.359 176.300 -0.021 0.000 1.047 151 R CA 0.422 56.505 56.100 -0.028 0.000 1.034 151 R CB -0.498 29.785 30.300 -0.029 0.000 0.875 151 R HN 0.538 nan 8.270 nan 0.000 0.473 152 A N 0.636 123.444 122.820 -0.019 0.000 2.208 152 A HA 0.074 4.377 4.320 -0.027 0.000 0.209 152 A C 0.558 178.134 177.584 -0.014 0.000 1.161 152 A CA 0.313 52.342 52.037 -0.014 0.000 0.782 152 A CB 0.172 19.165 19.000 -0.012 0.000 0.816 152 A HN 0.073 nan 8.150 nan 0.000 0.477 153 R N -0.276 120.213 120.500 -0.020 0.000 2.837 153 R HA 0.432 4.756 4.340 -0.027 0.000 0.271 153 R C -2.927 173.354 176.300 -0.031 0.000 0.993 153 R CA -2.067 54.021 56.100 -0.021 0.000 0.931 153 R CB 1.570 31.857 30.300 -0.022 0.000 1.206 153 R HN 0.064 nan 8.270 nan 0.000 0.474 154 P HA 0.162 nan 4.420 nan 0.000 0.275 154 P C -2.255 174.991 177.300 -0.090 0.000 1.266 154 P CA -1.316 61.760 63.100 -0.040 0.000 0.793 154 P CB 0.454 32.147 31.700 -0.012 0.000 1.074 155 P HA -0.154 nan 4.420 nan 0.000 0.217 155 P C 1.528 178.606 177.300 -0.370 0.000 1.148 155 P CA 1.922 64.800 63.100 -0.369 0.000 0.828 155 P CB -0.321 31.046 31.700 -0.554 0.000 0.783 156 S N -2.289 113.350 115.700 -0.101 0.000 2.593 156 S HA 0.165 4.619 4.470 -0.027 0.000 0.217 156 S C 1.595 176.203 174.600 0.013 0.000 0.966 156 S CA 0.429 58.672 58.200 0.072 0.000 0.914 156 S CB -0.805 62.503 63.200 0.180 0.000 0.776 156 S HN 0.166 nan 8.310 nan 0.000 0.523 157 G N 0.771 109.555 108.800 -0.028 0.000 3.774 157 G HA2 0.301 4.244 3.960 -0.027 0.000 0.287 157 G HA3 0.301 4.244 3.960 -0.027 0.000 0.287 157 G C 0.199 175.081 174.900 -0.030 0.000 1.030 157 G CA -0.446 44.643 45.100 -0.020 0.000 0.824 157 G HN 0.260 nan 8.290 nan 0.000 0.518 158 Q N 0.139 119.911 119.800 -0.046 0.000 2.316 158 Q HA 0.219 4.543 4.340 -0.027 0.000 0.215 158 Q C -1.517 174.470 176.000 -0.021 0.000 1.020 158 Q CA -1.817 53.961 55.803 -0.041 0.000 0.970 158 Q CB 0.880 29.581 28.738 -0.063 0.000 1.187 158 Q HN -0.073 nan 8.270 nan 0.000 0.546 159 P HA -0.127 nan 4.420 nan 0.000 0.220 159 P C -0.447 176.858 177.300 0.008 0.000 1.144 159 P CA 1.445 64.543 63.100 -0.003 0.000 0.800 159 P CB 0.319 32.017 31.700 -0.002 0.000 0.772 160 D N -3.048 117.358 120.400 0.011 0.000 2.756 160 D HA 0.158 4.782 4.640 -0.027 0.000 0.226 160 D C -1.960 174.348 176.300 0.013 0.000 1.186 160 D CA -2.225 51.794 54.000 0.031 0.000 0.845 160 D CB 1.470 42.308 40.800 0.064 0.000 1.610 160 D HN -0.228 nan 8.370 nan 0.000 0.465 161 P HA -0.095 nan 4.420 nan 0.000 0.223 161 P C 0.106 177.285 177.300 -0.203 0.000 1.151 161 P CA 0.905 63.928 63.100 -0.128 0.000 0.787 161 P CB 0.197 31.740 31.700 -0.262 0.000 0.788 162 Y N -0.777 119.599 120.300 0.126 0.000 2.801 162 Y HA 0.300 4.833 4.550 -0.027 0.000 0.318 162 Y C 2.056 178.010 175.900 0.091 0.000 1.073 162 Y CA -0.381 57.798 58.100 0.132 0.000 1.360 162 Y CB -0.566 37.947 38.460 0.087 0.000 1.220 162 Y HN -0.151 nan 8.280 nan 0.000 0.536 163 I N 0.643 121.295 120.570 0.135 0.000 2.235 163 I HA -0.028 4.126 4.170 -0.027 0.000 0.241 163 I C -1.501 174.658 176.117 0.070 0.000 1.085 163 I CA -0.065 61.282 61.300 0.078 0.000 1.378 163 I CB -0.670 37.337 38.000 0.013 0.000 1.076 163 I HN 0.096 nan 8.210 nan 0.000 0.415 164 P HA 0.073 nan 4.420 nan 0.000 0.276 164 P C -0.728 176.666 177.300 0.157 0.000 1.252 164 P CA -0.090 62.991 63.100 -0.031 0.000 0.802 164 P CB 0.832 32.317 31.700 -0.357 0.000 1.035 165 V N 1.570 121.571 119.914 0.145 0.000 2.446 165 V HA 0.434 4.537 4.120 -0.027 0.000 0.276 165 V C 1.021 177.299 176.094 0.306 0.000 1.030 165 V CA 0.747 63.132 62.300 0.142 0.000 1.033 165 V CB -0.335 31.430 31.823 -0.097 0.000 0.993 165 V HN 0.752 nan 8.190 nan 0.000 0.477 166 G N 3.416 112.421 108.800 0.342 0.000 2.574 166 G HA2 0.593 4.536 3.960 -0.027 0.000 0.299 166 G HA3 0.593 4.536 3.960 -0.027 0.000 0.299 166 G C -1.084 173.930 174.900 0.190 0.000 1.298 166 G CA -0.707 44.535 45.100 0.238 0.000 0.952 166 G HN 0.463 nan 8.290 nan 0.000 0.477 167 V N 1.551 121.500 119.914 0.059 0.000 2.470 167 V HA 0.089 4.192 4.120 -0.027 0.000 0.276 167 V C 1.286 177.432 176.094 0.088 0.000 1.040 167 V CA -0.231 62.075 62.300 0.011 0.000 1.008 167 V CB 1.054 32.852 31.823 -0.042 0.000 0.990 167 V HN 0.543 nan 8.190 nan 0.000 0.477 168 V N 4.508 124.413 119.914 -0.014 0.000 2.379 168 V HA 0.055 4.159 4.120 -0.027 0.000 0.243 168 V C 0.686 176.767 176.094 -0.022 0.000 1.035 168 V CA 1.597 63.864 62.300 -0.055 0.000 1.035 168 V CB -0.536 31.153 31.823 -0.223 0.000 0.673 168 V HN 1.057 nan 8.190 nan 0.000 0.457 169 K N -0.668 119.698 120.400 -0.056 0.000 2.615 169 K HA 0.539 4.843 4.320 -0.027 0.000 0.291 169 K C -1.700 174.865 176.600 -0.057 0.000 1.017 169 K CA -0.866 55.400 56.287 -0.035 0.000 0.882 169 K CB 1.557 34.038 32.500 -0.033 0.000 1.522 169 K HN 0.048 nan 8.250 nan 0.000 0.412 170 Q N 0.832 120.631 119.800 -0.002 0.000 2.353 170 Q HA 0.470 4.794 4.340 -0.027 0.000 0.268 170 Q C -0.961 175.089 176.000 0.084 0.000 1.045 170 Q CA -0.898 54.926 55.803 0.035 0.000 0.811 170 Q CB 2.549 31.401 28.738 0.189 0.000 1.305 170 Q HN 0.840 nan 8.270 nan 0.000 0.447 171 T N -2.082 112.528 114.554 0.093 0.000 2.742 171 T HA 0.309 4.643 4.350 -0.027 0.000 0.282 171 T C 0.411 175.283 174.700 0.287 0.000 1.025 171 T CA -0.698 61.476 62.100 0.122 0.000 1.020 171 T CB 0.884 69.769 68.868 0.028 0.000 1.317 171 T HN 0.446 nan 8.240 nan 0.000 0.538 172 E N 0.037 120.360 120.200 0.205 0.000 2.268 172 E HA 0.035 4.369 4.350 -0.027 0.000 0.195 172 E C 1.761 178.564 176.600 0.338 0.000 0.995 172 E CA 1.002 57.546 56.400 0.241 0.000 0.836 172 E CB -0.117 29.655 29.700 0.119 0.000 0.763 172 E HN 0.579 nan 8.360 nan 0.000 0.491 173 K N -0.794 119.728 120.400 0.203 0.000 2.284 173 K HA 0.245 4.549 4.320 -0.027 0.000 0.198 173 K C 0.866 177.398 176.600 -0.113 0.000 1.048 173 K CA 0.595 56.952 56.287 0.118 0.000 0.987 173 K CB 0.906 33.411 32.500 0.010 0.000 0.800 173 K HN 0.160 nan 8.250 nan 0.000 0.486 174 G N 1.220 109.722 108.800 -0.496 0.000 2.404 174 G HA2 0.164 4.108 3.960 -0.027 0.000 0.253 174 G HA3 0.164 4.108 3.960 -0.027 0.000 0.253 174 G C -1.729 172.537 174.900 -1.057 0.000 1.253 174 G CA -0.764 43.499 45.100 -1.395 0.000 0.917 174 G HN 0.117 nan 8.290 nan 0.000 0.480 175 I N -1.479 118.528 120.570 -0.938 0.000 2.603 175 I HA 0.859 5.013 4.170 -0.027 0.000 0.300 175 I C -0.699 175.155 176.117 -0.439 0.000 1.017 175 I CA -1.363 59.574 61.300 -0.605 0.000 1.098 175 I CB 2.194 39.834 38.000 -0.601 0.000 1.279 175 I HN 0.314 nan 8.210 nan 0.000 0.437 176 V N 5.675 125.411 119.914 -0.297 0.000 2.398 176 V HA 0.485 4.589 4.120 -0.027 0.000 0.286 176 V C 0.215 176.179 176.094 -0.217 0.000 1.026 176 V CA -0.534 61.625 62.300 -0.235 0.000 0.868 176 V CB 1.440 33.162 31.823 -0.168 0.000 0.982 176 V HN 0.657 nan 8.190 nan 0.000 0.443 177 V N 3.159 122.947 119.914 -0.210 0.000 2.715 177 V HA 0.822 4.926 4.120 -0.027 0.000 0.310 177 V C -0.472 175.581 176.094 -0.068 0.000 1.054 177 V CA -0.919 61.287 62.300 -0.156 0.000 0.928 177 V CB 1.885 33.560 31.823 -0.246 0.000 1.007 177 V HN 0.926 nan 8.190 nan 0.000 0.437 178 R N 1.439 121.919 120.500 -0.034 0.000 2.651 178 R HA 0.768 5.092 4.340 -0.027 0.000 0.278 178 R C -0.117 176.285 176.300 0.171 0.000 1.010 178 R CA 0.438 56.542 56.100 0.006 0.000 0.896 178 R CB 1.999 32.135 30.300 -0.274 0.000 1.211 178 R HN 1.837 nan 8.270 nan 0.000 0.456 179 G N 1.147 110.076 108.800 0.215 0.000 2.278 179 G HA2 0.371 4.315 3.960 -0.027 0.000 0.265 179 G HA3 0.371 4.315 3.960 -0.027 0.000 0.265 179 G C -1.861 173.211 174.900 0.286 0.000 1.329 179 G CA -0.315 44.928 45.100 0.237 0.000 1.017 179 G HN 0.929 nan 8.290 nan 0.000 0.472 180 A N -0.858 122.104 122.820 0.237 0.000 2.606 180 A HA 0.917 5.221 4.320 -0.027 0.000 0.293 180 A C -0.887 176.818 177.584 0.200 0.000 1.082 180 A CA -0.562 51.638 52.037 0.270 0.000 0.685 180 A CB 1.893 20.976 19.000 0.139 0.000 1.284 180 A HN 0.826 nan 8.150 nan 0.000 0.408 181 R N 0.757 121.391 120.500 0.223 0.000 2.514 181 R HA 0.405 4.729 4.340 -0.027 0.000 0.301 181 R C 0.712 177.068 176.300 0.094 0.000 0.962 181 R CA -0.895 55.294 56.100 0.148 0.000 0.882 181 R CB 1.375 31.791 30.300 0.192 0.000 1.143 181 R HN 0.938 nan 8.270 nan 0.000 0.452 182 M N 0.895 120.528 119.600 0.055 0.000 2.086 182 M HA -0.066 4.398 4.480 -0.027 0.000 0.261 182 M C -0.087 176.238 176.300 0.042 0.000 1.067 182 M CA 2.020 57.340 55.300 0.033 0.000 1.116 182 M CB 0.279 32.882 32.600 0.006 0.000 1.348 182 M HN 0.494 nan 8.290 nan 0.000 0.407 183 T N 0.173 114.754 114.554 0.043 0.000 2.952 183 T HA 0.750 5.084 4.350 -0.027 0.000 0.305 183 T C -1.515 173.217 174.700 0.053 0.000 1.064 183 T CA -0.425 61.707 62.100 0.054 0.000 1.008 183 T CB 1.756 70.646 68.868 0.036 0.000 1.078 183 T HN 0.239 nan 8.240 nan 0.000 0.459 184 A N 2.400 125.284 122.820 0.106 0.000 2.385 184 A HA 0.737 5.040 4.320 -0.027 0.000 0.290 184 A C -0.085 177.581 177.584 0.136 0.000 1.094 184 A CA -0.706 51.406 52.037 0.125 0.000 0.729 184 A CB 0.993 20.148 19.000 0.257 0.000 1.194 184 A HN 0.667 nan 8.150 nan 0.000 0.442 185 T N 1.510 116.144 114.554 0.133 0.000 2.875 185 T HA 0.510 4.844 4.350 -0.027 0.000 0.284 185 T C -0.111 174.725 174.700 0.226 0.000 0.995 185 T CA 0.252 62.445 62.100 0.155 0.000 1.060 185 T CB 0.180 69.132 68.868 0.140 0.000 0.967 185 T HN 1.466 nan 8.240 nan 0.000 0.476 186 F N 3.390 123.345 119.950 0.009 0.000 2.803 186 F HA -0.123 4.388 4.527 -0.027 0.000 0.323 186 F C -1.895 173.883 175.800 -0.037 0.000 1.033 186 F CA -0.737 57.257 58.000 -0.010 0.000 1.066 186 F CB -0.716 38.265 39.000 -0.032 0.000 1.283 186 F HN 0.430 nan 8.300 nan 0.000 0.816 187 P HA -0.006 nan 4.420 nan 0.000 0.249 187 P C 0.606 177.481 177.300 -0.709 0.000 1.241 187 P CA 0.386 63.145 63.100 -0.569 0.000 0.781 187 P CB 0.135 31.503 31.700 -0.553 0.000 1.088 188 L N 0.145 120.841 121.223 -0.879 0.000 2.672 188 L HA 0.390 4.714 4.340 -0.027 0.000 0.238 188 L C 0.904 177.432 176.870 -0.571 0.000 1.392 188 L CA -0.344 54.084 54.840 -0.686 0.000 1.238 188 L CB -1.499 40.258 42.059 -0.503 0.000 1.548 188 L HN -0.046 nan 8.230 nan 0.000 0.423 189 A N -0.396 122.173 122.820 -0.418 0.000 2.485 189 A HA 0.574 4.878 4.320 -0.027 0.000 0.292 189 A C 0.649 178.203 177.584 -0.051 0.000 1.147 189 A CA -0.536 51.424 52.037 -0.128 0.000 0.750 189 A CB 1.417 20.357 19.000 -0.100 0.000 1.331 189 A HN 0.357 nan 8.150 nan 0.000 0.419 190 D N 0.002 120.446 120.400 0.072 0.000 2.213 190 D HA 0.026 4.650 4.640 -0.027 0.000 0.205 190 D C -0.208 176.169 176.300 0.128 0.000 0.961 190 D CA 1.031 55.081 54.000 0.083 0.000 0.853 190 D CB 0.501 41.366 40.800 0.108 0.000 0.967 190 D HN 0.538 nan 8.370 nan 0.000 0.496 191 E N 0.536 120.832 120.200 0.161 0.000 2.312 191 E HA 0.424 4.758 4.350 -0.027 0.000 0.267 191 E C -1.105 175.622 176.600 0.212 0.000 0.894 191 E CA -0.763 55.782 56.400 0.242 0.000 0.773 191 E CB 3.487 33.405 29.700 0.363 0.000 1.241 191 E HN -0.191 nan 8.360 nan 0.000 0.432 192 V N 3.211 123.275 119.914 0.251 0.000 2.540 192 V HA 0.438 4.542 4.120 -0.027 0.000 0.302 192 V C -1.155 175.029 176.094 0.150 0.000 1.035 192 V CA -0.649 61.792 62.300 0.235 0.000 0.873 192 V CB 1.189 33.239 31.823 0.380 0.000 0.992 192 V HN 0.487 nan 8.190 nan 0.000 0.428 193 L N 7.381 128.603 121.223 -0.002 0.000 2.272 193 L HA 0.541 4.865 4.340 -0.027 0.000 0.289 193 L C -0.522 176.161 176.870 -0.311 0.000 1.032 193 L CA -0.609 54.009 54.840 -0.370 0.000 0.810 193 L CB 1.475 42.957 42.059 -0.962 0.000 1.205 193 L HN 0.442 nan 8.230 nan 0.000 0.422 194 I N 4.298 124.693 120.570 -0.291 0.000 2.395 194 I HA 0.292 4.446 4.170 -0.027 0.000 0.282 194 I C -0.137 176.020 176.117 0.067 0.000 1.107 194 I CA -0.028 61.086 61.300 -0.311 0.000 1.210 194 I CB -0.470 36.909 38.000 -1.036 0.000 1.456 194 I HN 0.299 nan 8.210 nan 0.000 0.504 195 F N 5.143 125.121 119.950 0.046 0.000 2.461 195 F HA 0.634 5.144 4.527 -0.027 0.000 0.332 195 F C -1.822 174.122 175.800 0.240 0.000 1.073 195 F CA -3.165 54.951 58.000 0.193 0.000 1.017 195 F CB 0.055 39.275 39.000 0.368 0.000 1.301 195 F HN 0.111 nan 8.300 nan 0.000 0.492 196 P HA 0.430 nan 4.420 nan 0.000 0.272 196 P C -0.346 177.279 177.300 0.542 0.000 1.240 196 P CA 0.795 64.137 63.100 0.404 0.000 0.791 196 P CB 0.694 32.579 31.700 0.309 0.000 0.978 197 S N -0.226 115.691 115.700 0.362 0.000 5.058 197 S HA 0.469 4.922 4.470 -0.027 0.000 0.145 197 S C 0.675 175.393 174.600 0.196 0.000 1.005 197 S CA 0.541 58.907 58.200 0.277 0.000 1.316 197 S CB -0.648 62.668 63.200 0.193 0.000 2.001 197 S HN 0.438 nan 8.310 nan 0.000 0.729 198 I N 2.532 123.186 120.570 0.140 0.000 2.496 198 I HA 0.782 4.936 4.170 -0.027 0.000 0.285 198 I C 0.977 177.160 176.117 0.110 0.000 1.080 198 I CA -0.605 60.757 61.300 0.103 0.000 1.404 198 I CB -0.718 37.321 38.000 0.066 0.000 1.403 198 I HN 1.316 nan 8.210 nan 0.000 0.539 199 L N 6.249 127.532 121.223 0.100 0.000 2.737 199 L HA 0.378 4.702 4.340 -0.027 0.000 0.275 199 L C 0.526 177.447 176.870 0.084 0.000 1.179 199 L CA 0.564 55.462 54.840 0.097 0.000 0.970 199 L CB -1.600 40.507 42.059 0.080 0.000 1.268 199 L HN 0.823 nan 8.230 nan 0.000 0.485 200 L N 3.232 124.512 121.223 0.096 0.000 2.410 200 L HA 0.265 4.588 4.340 -0.027 0.000 0.273 200 L C 0.709 177.625 176.870 0.075 0.000 1.144 200 L CA -0.402 54.491 54.840 0.088 0.000 0.863 200 L CB 1.098 43.224 42.059 0.112 0.000 1.140 200 L HN 0.885 nan 8.230 nan 0.000 0.463 201 Q N 2.576 122.413 119.800 0.062 0.000 2.373 201 Q HA 0.356 4.680 4.340 -0.027 0.000 0.255 201 Q C 0.229 176.267 176.000 0.063 0.000 0.980 201 Q CA -0.183 55.652 55.803 0.054 0.000 0.882 201 Q CB 0.722 29.485 28.738 0.041 0.000 1.249 201 Q HN 0.678 nan 8.270 nan 0.000 0.438 202 A N 1.263 124.115 122.820 0.054 0.000 2.547 202 A HA 0.409 4.713 4.320 -0.027 0.000 0.233 202 A C 1.186 178.803 177.584 0.055 0.000 1.067 202 A CA 0.542 52.610 52.037 0.051 0.000 0.763 202 A CB -0.667 18.357 19.000 0.040 0.000 1.007 202 A HN 1.262 nan 8.150 nan 0.000 0.506 203 G N 0.320 109.152 108.800 0.053 0.000 2.136 203 G HA2 -0.167 3.777 3.960 -0.027 0.000 0.242 203 G HA3 -0.167 3.777 3.960 -0.027 0.000 0.242 203 G C 0.447 175.395 174.900 0.079 0.000 0.989 203 G CA 0.482 45.613 45.100 0.052 0.000 0.682 203 G HN 1.331 nan 8.290 nan 0.000 0.522 204 S N -0.105 115.659 115.700 0.107 0.000 2.588 204 S HA 0.328 4.782 4.470 -0.027 0.000 0.245 204 S C 1.473 176.140 174.600 0.111 0.000 1.021 204 S CA 0.270 58.588 58.200 0.197 0.000 1.006 204 S CB 0.535 63.884 63.200 0.249 0.000 0.830 204 S HN 0.400 nan 8.310 nan 0.000 0.468 205 E N 2.581 122.799 120.200 0.029 0.000 2.114 205 E HA -0.206 4.128 4.350 -0.027 0.000 0.199 205 E C 1.789 178.347 176.600 -0.070 0.000 1.008 205 E CA 1.172 57.572 56.400 -0.000 0.000 0.810 205 E CB -0.130 29.566 29.700 -0.006 0.000 0.739 205 E HN 0.473 nan 8.360 nan 0.000 0.456 206 K N -0.554 119.708 120.400 -0.231 0.000 2.211 206 K HA -0.164 4.140 4.320 -0.027 0.000 0.204 206 K C 0.815 177.145 176.600 -0.449 0.000 1.047 206 K CA 1.181 57.218 56.287 -0.416 0.000 0.935 206 K CB -0.014 32.063 32.500 -0.704 0.000 0.728 206 K HN 0.245 nan 8.250 nan 0.000 0.452 207 Y N -0.794 119.522 120.300 0.027 0.000 2.444 207 Y HA 0.337 4.872 4.550 -0.026 0.000 0.249 207 Y C 0.616 176.550 175.900 0.057 0.000 1.134 207 Y CA -0.283 57.839 58.100 0.038 0.000 1.261 207 Y CB 0.391 38.865 38.460 0.024 0.000 1.143 207 Y HN -0.030 nan 8.280 nan 0.000 0.523 208 A N 2.014 124.927 122.820 0.154 0.000 2.906 208 A HA 0.489 4.793 4.320 -0.027 0.000 0.289 208 A C -0.329 177.328 177.584 0.121 0.000 1.675 208 A CA 0.140 52.258 52.037 0.136 0.000 1.372 208 A CB -1.332 17.732 19.000 0.107 0.000 1.091 208 A HN 0.377 nan 8.150 nan 0.000 0.579 209 L N 0.722 122.030 121.223 0.142 0.000 2.309 209 L HA 0.879 5.203 4.340 -0.027 0.000 0.261 209 L C 0.071 177.024 176.870 0.138 0.000 1.021 209 L CA -0.752 54.178 54.840 0.151 0.000 0.823 209 L CB 2.418 44.615 42.059 0.231 0.000 1.366 209 L HN 0.498 nan 8.230 nan 0.000 0.423 210 A N 2.213 125.114 122.820 0.135 0.000 2.509 210 A HA 0.743 5.046 4.320 -0.027 0.000 0.282 210 A C -1.245 176.391 177.584 0.087 0.000 1.054 210 A CA -0.337 51.766 52.037 0.109 0.000 0.820 210 A CB 0.665 19.697 19.000 0.053 0.000 1.333 210 A HN 0.602 nan 8.150 nan 0.000 0.409 211 F N -0.144 119.863 119.950 0.095 0.000 2.779 211 F HA 0.948 5.459 4.527 -0.026 0.000 0.316 211 F C -0.371 175.461 175.800 0.053 0.000 1.164 211 F CA -0.850 56.981 58.000 -0.283 0.000 0.924 211 F CB 1.103 39.881 39.000 -0.369 0.000 1.348 211 F HN 1.023 nan 8.300 nan 0.000 0.467 212 A N 1.488 124.364 122.820 0.093 0.000 2.475 212 A HA 0.920 5.224 4.320 -0.027 0.000 0.301 212 A C -1.865 175.845 177.584 0.211 0.000 1.059 212 A CA -0.826 51.295 52.037 0.140 0.000 0.710 212 A CB 1.657 20.607 19.000 -0.082 0.000 1.288 212 A HN 0.889 nan 8.150 nan 0.000 0.408 213 L N 0.964 122.359 121.223 0.287 0.000 2.469 213 L HA 0.501 4.825 4.340 -0.027 0.000 0.256 213 L C -2.731 174.300 176.870 0.267 0.000 1.006 213 L CA -2.222 52.776 54.840 0.265 0.000 0.832 213 L CB 2.960 45.194 42.059 0.292 0.000 1.421 213 L HN 0.393 nan 8.230 nan 0.000 0.410 214 P HA 0.069 nan 4.420 nan 0.000 0.271 214 P C 0.498 177.907 177.300 0.182 0.000 1.216 214 P CA -0.256 62.965 63.100 0.202 0.000 0.776 214 P CB 0.660 32.454 31.700 0.157 0.000 0.881 215 T N -2.354 112.299 114.554 0.164 0.000 3.155 215 T HA -0.090 4.243 4.350 -0.027 0.000 0.264 215 T C 1.168 175.971 174.700 0.172 0.000 1.160 215 T CA 1.134 63.356 62.100 0.204 0.000 1.075 215 T CB -0.805 68.073 68.868 0.017 0.000 0.921 215 T HN 0.404 nan 8.240 nan 0.000 0.533 216 S N -0.143 115.610 115.700 0.090 0.000 2.540 216 S HA 0.164 4.618 4.470 -0.027 0.000 0.218 216 S C 0.630 175.242 174.600 0.020 0.000 0.977 216 S CA -0.589 57.636 58.200 0.042 0.000 0.918 216 S CB -0.540 62.670 63.200 0.016 0.000 0.806 216 S HN 0.374 nan 8.310 nan 0.000 0.496 217 T N 5.356 119.929 114.554 0.033 0.000 2.905 217 T HA 0.156 4.490 4.350 -0.027 0.000 0.299 217 T C -2.564 172.100 174.700 -0.059 0.000 1.024 217 T CA -0.219 61.882 62.100 0.000 0.000 1.151 217 T CB 0.121 69.003 68.868 0.024 0.000 0.987 217 T HN 0.225 nan 8.240 nan 0.000 0.535 218 P HA 0.209 nan 4.420 nan 0.000 0.265 218 P C 1.057 178.292 177.300 -0.109 0.000 1.193 218 P CA 0.812 63.871 63.100 -0.068 0.000 0.765 218 P CB 0.347 32.028 31.700 -0.032 0.000 0.823 219 G N 1.720 110.415 108.800 -0.174 0.000 2.217 219 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.246 219 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.246 219 G C -0.239 174.423 174.900 -0.396 0.000 0.990 219 G CA -0.177 44.817 45.100 -0.177 0.000 0.627 219 G HN 0.580 nan 8.290 nan 0.000 0.522 220 L N 2.645 123.564 121.223 -0.506 0.000 2.276 220 L HA 0.769 5.093 4.340 -0.027 0.000 0.286 220 L C -0.234 176.170 176.870 -0.775 0.000 1.061 220 L CA -0.939 53.522 54.840 -0.631 0.000 0.807 220 L CB 0.661 42.462 42.059 -0.431 0.000 1.177 220 L HN 0.258 nan 8.230 nan 0.000 0.429 221 H N 5.090 123.899 119.070 -0.436 0.000 2.717 221 H HA 0.391 4.931 4.556 -0.027 0.000 0.366 221 H C -1.437 173.637 175.328 -0.422 0.000 1.132 221 H CA -0.375 55.558 56.048 -0.192 0.000 1.180 221 H CB 1.535 31.221 29.762 -0.126 0.000 1.678 221 H HN 0.458 nan 8.280 nan 0.000 0.537 222 F N 1.507 121.589 119.950 0.221 0.000 2.382 222 F HA 0.224 4.735 4.527 -0.027 0.000 0.361 222 F C 0.182 176.105 175.800 0.206 0.000 1.109 222 F CA -0.747 57.330 58.000 0.128 0.000 1.031 222 F CB 1.392 40.427 39.000 0.059 0.000 1.234 222 F HN 0.130 nan 8.300 nan 0.000 0.445 223 V N 3.431 123.485 119.914 0.234 0.000 2.353 223 V HA 0.143 4.247 4.120 -0.027 0.000 0.264 223 V C 0.153 176.381 176.094 0.223 0.000 1.049 223 V CA -0.794 61.618 62.300 0.187 0.000 0.896 223 V CB 0.181 32.010 31.823 0.010 0.000 1.025 223 V HN 0.811 nan 8.190 nan 0.000 0.475 224 C N 6.076 125.564 119.300 0.314 0.000 2.605 224 C HA 0.466 4.910 4.460 -0.027 0.000 0.404 224 C C 1.191 176.343 174.990 0.269 0.000 1.284 224 C CA -0.832 58.389 59.018 0.338 0.000 2.199 224 C CB -0.011 28.042 27.740 0.522 0.000 2.647 224 C HN 1.031 nan 8.230 nan 0.000 0.604 225 R N 1.449 122.083 120.500 0.224 0.000 2.574 225 R HA 0.492 4.816 4.340 -0.027 0.000 0.266 225 R C -0.084 176.353 176.300 0.228 0.000 1.157 225 R CA -0.521 55.676 56.100 0.161 0.000 1.187 225 R CB 0.284 30.655 30.300 0.118 0.000 1.179 225 R HN 0.611 nan 8.270 nan 0.000 0.600 226 E N 0.435 120.727 120.200 0.153 0.000 2.652 226 E HA 0.043 4.377 4.350 -0.027 0.000 0.255 226 E C -0.754 175.970 176.600 0.207 0.000 0.952 226 E CA 0.569 57.076 56.400 0.179 0.000 0.947 226 E CB 0.371 30.130 29.700 0.099 0.000 0.912 226 E HN 0.636 nan 8.360 nan 0.000 0.489 227 A N 4.760 127.741 122.820 0.267 0.000 2.407 227 A HA 0.293 4.596 4.320 -0.027 0.000 0.248 227 A C 0.307 177.912 177.584 0.034 0.000 1.082 227 A CA -0.245 51.819 52.037 0.046 0.000 0.785 227 A CB 0.319 19.218 19.000 -0.168 0.000 1.020 227 A HN 0.761 nan 8.150 nan 0.000 0.489 228 L N 2.601 123.830 121.223 0.010 0.000 3.066 228 L HA 0.159 4.483 4.340 -0.027 0.000 0.265 228 L C -0.490 176.380 176.870 0.001 0.000 1.232 228 L CA -0.196 54.670 54.840 0.043 0.000 1.031 228 L CB 0.349 42.470 42.059 0.103 0.000 1.379 228 L HN 0.424 nan 8.230 nan 0.000 0.563 229 V N 1.133 120.999 119.914 -0.080 0.000 2.415 229 V HA 0.118 4.222 4.120 -0.027 0.000 0.267 229 V C 1.563 177.539 176.094 -0.195 0.000 1.042 229 V CA 0.421 62.633 62.300 -0.146 0.000 1.000 229 V CB 0.885 32.606 31.823 -0.171 0.000 1.015 229 V HN 0.470 nan 8.190 nan 0.000 0.478 230 G N 3.581 112.189 108.800 -0.321 0.000 2.421 230 G HA2 0.409 4.353 3.960 -0.027 0.000 0.217 230 G HA3 0.409 4.353 3.960 -0.027 0.000 0.217 230 G C 0.615 174.973 174.900 -0.905 0.000 1.143 230 G CA 0.781 45.481 45.100 -0.668 0.000 0.784 230 G HN 1.170 nan 8.290 nan 0.000 0.541 231 G N -1.216 107.226 108.800 -0.597 0.000 2.315 231 G HA2 0.322 4.266 3.960 -0.027 0.000 0.294 231 G HA3 0.322 4.266 3.960 -0.027 0.000 0.294 231 G C -0.810 174.088 174.900 -0.002 0.000 1.300 231 G CA 0.103 45.098 45.100 -0.174 0.000 0.843 231 G HN -0.111 nan 8.290 nan 0.000 0.527 232 D N -0.166 120.275 120.400 0.068 0.000 2.367 232 D HA 0.138 4.762 4.640 -0.027 0.000 0.207 232 D C 1.460 177.821 176.300 0.101 0.000 1.034 232 D CA 0.684 54.719 54.000 0.058 0.000 0.861 232 D CB 0.691 41.509 40.800 0.030 0.000 0.943 232 D HN 0.356 nan 8.370 nan 0.000 0.515 233 S N 2.565 118.365 115.700 0.166 0.000 2.498 233 S HA 0.060 4.514 4.470 -0.027 0.000 0.281 233 S C -1.271 173.419 174.600 0.151 0.000 1.265 233 S CA -1.122 57.172 58.200 0.156 0.000 1.071 233 S CB 1.206 64.513 63.200 0.177 0.000 0.894 233 S HN -0.067 nan 8.310 nan 0.000 0.491 234 P HA -0.079 nan 4.420 nan 0.000 0.221 234 P C 1.215 178.572 177.300 0.095 0.000 1.150 234 P CA 0.780 63.930 63.100 0.084 0.000 0.800 234 P CB -0.010 31.728 31.700 0.063 0.000 0.787 235 F N 1.942 121.891 119.950 -0.002 0.000 2.098 235 F HA -0.109 4.402 4.527 -0.025 0.000 0.294 235 F C 1.679 177.454 175.800 -0.042 0.000 1.107 235 F CA 1.697 59.689 58.000 -0.013 0.000 1.234 235 F CB -0.528 38.468 39.000 -0.008 0.000 1.002 235 F HN -0.232 nan 8.300 nan 0.000 0.472 236 D N -1.456 119.014 120.400 0.116 0.000 2.149 236 D HA -0.085 4.539 4.640 -0.027 0.000 0.201 236 D C 0.456 176.425 176.300 -0.552 0.000 0.972 236 D CA 1.346 55.209 54.000 -0.229 0.000 0.835 236 D CB -0.212 40.437 40.800 -0.251 0.000 0.966 236 D HN 0.390 nan 8.370 nan 0.000 0.476 237 H N -0.782 118.353 119.070 0.108 0.000 2.439 237 H HA 0.149 4.688 4.556 -0.028 0.000 0.228 237 H C -1.739 173.576 175.328 -0.022 0.000 1.423 237 H CA -1.176 54.926 56.048 0.089 0.000 1.386 237 H CB 1.406 31.210 29.762 0.071 0.000 1.641 237 H HN 0.063 nan 8.280 nan 0.000 0.508 238 P HA -0.165 nan 4.420 nan 0.000 0.217 238 P C 1.198 178.431 177.300 -0.112 0.000 1.148 238 P CA 1.061 64.132 63.100 -0.048 0.000 0.828 238 P CB 0.858 32.516 31.700 -0.069 0.000 0.783 239 L N -0.717 120.387 121.223 -0.197 0.000 2.433 239 L HA 0.055 4.379 4.340 -0.027 0.000 0.200 239 L C 2.800 179.221 176.870 -0.749 0.000 1.059 239 L CA 1.117 55.705 54.840 -0.419 0.000 0.835 239 L CB -0.851 40.961 42.059 -0.413 0.000 1.076 239 L HN -0.035 nan 8.230 nan 0.000 0.481 240 S N -0.344 114.875 115.700 -0.801 0.000 2.442 240 S HA -0.148 4.306 4.470 -0.027 0.000 0.236 240 S C 1.997 176.387 174.600 -0.351 0.000 1.007 240 S CA 1.156 58.903 58.200 -0.754 0.000 0.965 240 S CB -0.487 62.480 63.200 -0.388 0.000 0.773 240 S HN 0.476 nan 8.310 nan 0.000 0.504 241 S N 2.220 117.797 115.700 -0.205 0.000 2.515 241 S HA 0.035 4.489 4.470 -0.027 0.000 0.231 241 S C 1.729 176.258 174.600 -0.118 0.000 0.987 241 S CA 0.393 58.528 58.200 -0.109 0.000 0.936 241 S CB -0.406 62.788 63.200 -0.009 0.000 0.766 241 S HN 0.899 nan 8.310 nan 0.000 0.528 242 R N -0.406 119.990 120.500 -0.173 0.000 2.612 242 R HA 0.323 4.647 4.340 -0.027 0.000 0.260 242 R C 0.115 176.333 176.300 -0.137 0.000 0.943 242 R CA 0.270 56.294 56.100 -0.128 0.000 1.036 242 R CB 0.347 30.585 30.300 -0.104 0.000 1.520 242 R HN 0.339 nan 8.270 nan 0.000 0.563 243 V N 1.544 121.327 119.914 -0.217 0.000 3.006 243 V HA 0.201 4.304 4.120 -0.027 0.000 0.357 243 V C 0.036 176.159 176.094 0.048 0.000 1.377 243 V CA -0.293 61.937 62.300 -0.117 0.000 1.198 243 V CB 0.690 32.463 31.823 -0.083 0.000 1.216 243 V HN 0.160 nan 8.190 nan 0.000 0.520 244 E N 1.753 121.956 120.200 0.005 0.000 1.932 244 E HA 0.135 4.469 4.350 -0.027 0.000 0.275 244 E C 0.756 177.423 176.600 0.111 0.000 1.159 244 E CA 0.055 56.538 56.400 0.137 0.000 0.905 244 E CB 0.746 30.464 29.700 0.030 0.000 1.059 244 E HN 0.591 nan 8.360 nan 0.000 0.400 245 E N 2.956 123.229 120.200 0.121 0.000 2.268 245 E HA -0.098 4.236 4.350 -0.027 0.000 0.195 245 E C 0.464 177.187 176.600 0.204 0.000 0.995 245 E CA 0.117 56.628 56.400 0.185 0.000 0.836 245 E CB -0.126 29.622 29.700 0.080 0.000 0.763 245 E HN 0.408 nan 8.360 nan 0.000 0.491 246 M N 0.905 120.582 119.600 0.128 0.000 5.524 246 M HA -0.151 4.313 4.480 -0.027 0.000 0.157 246 M C -2.135 174.246 176.300 0.136 0.000 1.242 246 M CA 0.348 55.730 55.300 0.136 0.000 1.183 246 M CB 0.212 32.946 32.600 0.225 0.000 1.091 246 M HN -0.040 nan 8.290 nan 0.000 0.190 247 D N 3.880 124.361 120.400 0.135 0.000 2.457 247 D HA 0.854 5.478 4.640 -0.027 0.000 0.240 247 D C -0.769 175.627 176.300 0.159 0.000 1.041 247 D CA 0.297 54.376 54.000 0.132 0.000 0.861 247 D CB 1.510 42.374 40.800 0.106 0.000 1.394 247 D HN 1.073 nan 8.370 nan 0.000 0.473 248 C N -0.213 119.189 119.300 0.169 0.000 3.239 248 C HA 0.729 5.173 4.460 -0.027 0.000 0.317 248 C C -0.889 174.199 174.990 0.163 0.000 1.310 248 C CA -1.078 58.057 59.018 0.195 0.000 1.371 248 C CB 0.346 28.256 27.740 0.283 0.000 1.714 248 C HN 0.617 nan 8.230 nan 0.000 0.473 249 L N 2.218 123.514 121.223 0.121 0.000 2.326 249 L HA 0.753 5.077 4.340 -0.027 0.000 0.278 249 L C -0.310 176.577 176.870 0.028 0.000 1.092 249 L CA 0.086 54.965 54.840 0.065 0.000 0.810 249 L CB 1.316 43.392 42.059 0.027 0.000 1.153 249 L HN 0.722 nan 8.230 nan 0.000 0.439 250 V N 6.778 126.683 119.914 -0.015 0.000 2.357 250 V HA 0.424 4.528 4.120 -0.027 0.000 0.284 250 V C 0.205 176.179 176.094 -0.200 0.000 1.018 250 V CA -0.430 61.732 62.300 -0.230 0.000 0.841 250 V CB 1.067 32.774 31.823 -0.193 0.000 0.991 250 V HN 0.607 nan 8.190 nan 0.000 0.437 251 I N 4.833 125.206 120.570 -0.329 0.000 2.392 251 I HA 0.473 4.627 4.170 -0.027 0.000 0.295 251 I C -0.891 175.005 176.117 -0.368 0.000 0.985 251 I CA -0.237 60.961 61.300 -0.169 0.000 1.221 251 I CB 1.556 39.508 38.000 -0.081 0.000 1.366 251 I HN 0.446 nan 8.210 nan 0.000 0.467 252 F N 3.586 123.529 119.950 -0.011 0.000 2.366 252 F HA 0.207 4.718 4.527 -0.027 0.000 0.366 252 F C 0.056 175.851 175.800 -0.008 0.000 1.096 252 F CA -0.749 57.243 58.000 -0.013 0.000 1.060 252 F CB 0.876 39.890 39.000 0.024 0.000 1.282 252 F HN 0.351 nan 8.300 nan 0.000 0.450 253 D N 3.732 124.192 120.400 0.099 0.000 2.500 253 D HA 0.140 4.764 4.640 -0.027 0.000 0.219 253 D C -0.460 175.857 176.300 0.028 0.000 1.137 253 D CA -0.186 53.853 54.000 0.066 0.000 0.946 253 D CB -0.139 40.716 40.800 0.092 0.000 1.022 253 D HN 0.454 nan 8.370 nan 0.000 0.518 254 D N 1.506 121.908 120.400 0.002 0.000 2.803 254 D HA -0.161 4.462 4.640 -0.027 0.000 0.233 254 D C -0.534 175.745 176.300 -0.035 0.000 1.182 254 D CA 0.386 54.357 54.000 -0.048 0.000 0.726 254 D CB -0.713 40.045 40.800 -0.069 0.000 0.987 254 D HN 0.135 nan 8.370 nan 0.000 0.412 255 V N 0.836 120.753 119.914 0.005 0.000 2.583 255 V HA 0.265 4.369 4.120 -0.027 0.000 0.287 255 V C 0.638 176.669 176.094 -0.104 0.000 1.051 255 V CA -0.787 61.510 62.300 -0.005 0.000 1.010 255 V CB 1.528 33.435 31.823 0.140 0.000 0.988 255 V HN 0.284 nan 8.190 nan 0.000 0.478 256 L N 6.881 128.031 121.223 -0.122 0.000 2.265 256 L HA 0.489 4.813 4.340 -0.027 0.000 0.288 256 L C -0.272 176.450 176.870 -0.248 0.000 1.058 256 L CA 0.402 55.126 54.840 -0.193 0.000 0.809 256 L CB 1.312 43.283 42.059 -0.147 0.000 1.179 256 L HN 0.427 nan 8.230 nan 0.000 0.429 257 V N 7.839 127.513 119.914 -0.400 0.000 2.328 257 V HA 0.403 4.506 4.120 -0.027 0.000 0.278 257 V C -2.055 173.765 176.094 -0.456 0.000 1.021 257 V CA -1.639 60.376 62.300 -0.475 0.000 0.838 257 V CB 1.107 32.428 31.823 -0.837 0.000 0.999 257 V HN 0.741 nan 8.190 nan 0.000 0.447 258 P HA 0.020 nan 4.420 nan 0.000 0.266 258 P C 0.305 177.487 177.300 -0.198 0.000 1.195 258 P CA 0.216 63.190 63.100 -0.209 0.000 0.768 258 P CB 0.470 32.120 31.700 -0.083 0.000 0.838 259 W N 2.082 123.349 121.300 -0.055 0.000 2.331 259 W HA -0.209 4.435 4.660 -0.027 0.000 0.291 259 W C 2.065 178.592 176.519 0.013 0.000 1.214 259 W CA 1.192 58.532 57.345 -0.008 0.000 1.228 259 W CB -0.408 29.084 29.460 0.054 0.000 1.135 259 W HN 0.511 nan 8.180 nan 0.000 0.537 260 E N 0.362 120.699 120.200 0.229 0.000 2.409 260 E HA -0.125 4.209 4.350 -0.027 0.000 0.198 260 E C 1.591 178.248 176.600 0.094 0.000 1.024 260 E CA 0.802 57.314 56.400 0.185 0.000 0.861 260 E CB -0.330 29.456 29.700 0.142 0.000 0.788 260 E HN 0.317 nan 8.360 nan 0.000 0.521 261 R N 0.698 121.144 120.500 -0.090 0.000 2.468 261 R HA 0.238 4.562 4.340 -0.027 0.000 0.280 261 R C -0.575 175.214 176.300 -0.851 0.000 0.963 261 R CA -0.224 55.656 56.100 -0.367 0.000 1.083 261 R CB 1.269 31.438 30.300 -0.217 0.000 1.200 261 R HN -0.021 nan 8.270 nan 0.000 0.541 262 V N 1.539 121.089 119.914 -0.607 0.000 2.407 262 V HA 0.167 4.271 4.120 -0.027 0.000 0.278 262 V C 0.102 175.681 176.094 -0.858 0.000 1.037 262 V CA -0.036 61.829 62.300 -0.726 0.000 0.900 262 V CB 1.129 32.648 31.823 -0.507 0.000 0.983 262 V HN 0.144 nan 8.190 nan 0.000 0.459 263 F N 3.847 123.541 119.950 -0.427 0.000 2.637 263 F HA 0.503 5.014 4.527 -0.027 0.000 0.284 263 F C 0.563 176.192 175.800 -0.285 0.000 1.105 263 F CA -0.296 57.456 58.000 -0.414 0.000 1.356 263 F CB 0.245 38.945 39.000 -0.501 0.000 1.096 263 F HN 0.198 nan 8.300 nan 0.000 0.616 264 I N 1.173 121.663 120.570 -0.132 0.000 2.656 264 I HA 0.402 4.556 4.170 -0.027 0.000 0.292 264 I C -1.815 174.277 176.117 -0.042 0.000 1.144 264 I CA -0.977 60.343 61.300 0.035 0.000 1.038 264 I CB 3.032 41.121 38.000 0.149 0.000 1.244 264 I HN -0.266 nan 8.210 nan 0.000 0.420 265 L N 5.289 126.559 121.223 0.078 0.000 2.482 265 L HA 0.690 5.014 4.340 -0.027 0.000 0.269 265 L C 0.486 177.441 176.870 0.142 0.000 0.967 265 L CA 0.289 55.194 54.840 0.108 0.000 0.851 265 L CB 1.696 43.865 42.059 0.183 0.000 1.242 265 L HN 0.817 nan 8.230 nan 0.000 0.404 266 G N 2.880 111.736 108.800 0.093 0.000 2.203 266 G HA2 -0.318 3.625 3.960 -0.027 0.000 0.263 266 G HA3 -0.318 3.625 3.960 -0.027 0.000 0.263 266 G C 0.145 175.087 174.900 0.071 0.000 1.012 266 G CA 0.606 45.749 45.100 0.071 0.000 0.749 266 G HN 0.773 nan 8.290 nan 0.000 0.512 267 N N 0.015 118.763 118.700 0.080 0.000 2.626 267 N HA 0.411 5.135 4.740 -0.027 0.000 0.242 267 N C 1.486 177.035 175.510 0.065 0.000 1.005 267 N CA 0.007 53.094 53.050 0.062 0.000 0.905 267 N CB 1.540 40.059 38.487 0.053 0.000 1.128 267 N HN -0.049 nan 8.380 nan 0.000 0.512 268 V N 2.928 122.880 119.914 0.064 0.000 2.287 268 V HA -0.207 3.897 4.120 -0.027 0.000 0.248 268 V C 2.233 178.371 176.094 0.074 0.000 1.053 268 V CA 1.804 64.150 62.300 0.076 0.000 1.027 268 V CB -0.390 31.475 31.823 0.071 0.000 0.646 268 V HN 0.674 nan 8.190 nan 0.000 0.447 269 E N -0.149 120.084 120.200 0.054 0.000 2.077 269 E HA -0.185 4.149 4.350 -0.027 0.000 0.193 269 E C 2.250 178.890 176.600 0.067 0.000 0.989 269 E CA 1.097 57.529 56.400 0.054 0.000 0.800 269 E CB -0.117 29.602 29.700 0.032 0.000 0.746 269 E HN 0.540 nan 8.360 nan 0.000 0.452 270 L N 0.097 121.338 121.223 0.030 0.000 2.083 270 L HA -0.234 4.090 4.340 -0.027 0.000 0.209 270 L C 2.592 179.538 176.870 0.127 0.000 1.083 270 L CA 0.772 55.620 54.840 0.013 0.000 0.752 270 L CB -0.279 41.711 42.059 -0.114 0.000 0.899 270 L HN 0.419 nan 8.230 nan 0.000 0.433 271 C N -0.203 119.161 119.300 0.107 0.000 2.453 271 C HA -0.116 4.328 4.460 -0.027 0.000 0.277 271 C C 2.571 177.642 174.990 0.135 0.000 1.262 271 C CA 0.586 59.676 59.018 0.121 0.000 1.718 271 C CB -1.047 26.773 27.740 0.132 0.000 2.031 271 C HN 0.577 nan 8.230 nan 0.000 0.480 272 N N 1.358 120.137 118.700 0.133 0.000 2.289 272 N HA -0.093 4.630 4.740 -0.027 0.000 0.184 272 N C 0.868 176.460 175.510 0.136 0.000 1.016 272 N CA 1.266 54.399 53.050 0.138 0.000 0.872 272 N CB -0.644 37.909 38.487 0.110 0.000 0.973 272 N HN 0.674 nan 8.380 nan 0.000 0.433 273 N N -0.316 118.459 118.700 0.126 0.000 2.203 273 N HA 0.256 4.980 4.740 -0.027 0.000 0.207 273 N C 1.331 176.797 175.510 -0.074 0.000 1.130 273 N CA 0.096 53.197 53.050 0.085 0.000 0.861 273 N CB 0.547 39.111 38.487 0.127 0.000 1.005 273 N HN 0.078 nan 8.380 nan 0.000 0.507 274 A N 0.613 123.371 122.820 -0.105 0.000 1.873 274 A HA -0.229 4.075 4.320 -0.027 0.000 0.218 274 A C 1.457 178.794 177.584 -0.412 0.000 1.193 274 A CA 1.496 53.264 52.037 -0.449 0.000 0.629 274 A CB -0.893 17.891 19.000 -0.361 0.000 0.826 274 A HN 0.330 nan 8.150 nan 0.000 0.447 275 Y N -0.095 120.241 120.300 0.060 0.000 2.200 275 Y HA -0.007 4.528 4.550 -0.025 0.000 0.290 275 Y C 2.819 178.740 175.900 0.034 0.000 1.137 275 Y CA 0.882 59.064 58.100 0.138 0.000 1.163 275 Y CB -1.000 37.566 38.460 0.176 0.000 0.988 275 Y HN 0.320 nan 8.280 nan 0.000 0.518 276 G N -0.535 108.340 108.800 0.125 0.000 2.394 276 G HA2 -0.163 3.781 3.960 -0.027 0.000 0.214 276 G HA3 -0.163 3.781 3.960 -0.027 0.000 0.214 276 G C 1.917 176.803 174.900 -0.022 0.000 1.176 276 G CA 0.896 46.026 45.100 0.051 0.000 0.786 276 G HN 0.452 nan 8.290 nan 0.000 0.533 277 A N 0.780 123.514 122.820 -0.143 0.000 1.930 277 A HA -0.021 4.283 4.320 -0.027 0.000 0.217 277 A C 2.620 180.126 177.584 -0.130 0.000 1.175 277 A CA 2.703 54.640 52.037 -0.167 0.000 0.627 277 A CB -0.996 17.785 19.000 -0.366 0.000 0.815 277 A HN 0.536 nan 8.150 nan 0.000 0.443 278 T N -4.513 109.859 114.554 -0.303 0.000 3.023 278 T HA 0.349 4.683 4.350 -0.027 0.000 0.266 278 T C 1.525 176.275 174.700 0.083 0.000 1.093 278 T CA 1.295 63.301 62.100 -0.157 0.000 1.129 278 T CB -0.079 68.698 68.868 -0.152 0.000 0.899 278 T HN 1.722 nan 8.240 nan 0.000 0.491 279 G N 0.561 109.428 108.800 0.112 0.000 2.176 279 G HA2 -0.143 3.801 3.960 -0.027 0.000 0.232 279 G HA3 -0.143 3.801 3.960 -0.027 0.000 0.232 279 G C 1.127 176.184 174.900 0.263 0.000 0.986 279 G CA 0.318 45.523 45.100 0.175 0.000 0.643 279 G HN 1.009 nan 8.290 nan 0.000 0.522 280 A N -0.178 122.812 122.820 0.283 0.000 1.933 280 A HA 0.238 4.542 4.320 -0.027 0.000 0.218 280 A C 2.374 180.118 177.584 0.267 0.000 1.175 280 A CA 2.275 54.495 52.037 0.305 0.000 0.628 280 A CB -0.271 18.972 19.000 0.405 0.000 0.814 280 A HN 1.343 nan 8.150 nan 0.000 0.444 281 L N 1.062 122.451 121.223 0.277 0.000 2.012 281 L HA -0.219 4.105 4.340 -0.027 0.000 0.210 281 L C 1.984 178.925 176.870 0.119 0.000 1.073 281 L CA 2.405 57.358 54.840 0.190 0.000 0.748 281 L CB -0.968 41.173 42.059 0.137 0.000 0.891 281 L HN 0.468 nan 8.230 nan 0.000 0.431 282 N N -1.384 117.350 118.700 0.058 0.000 2.069 282 N HA -0.222 4.502 4.740 -0.027 0.000 0.191 282 N C 1.756 177.230 175.510 -0.060 0.000 1.031 282 N CA 1.677 54.695 53.050 -0.053 0.000 0.852 282 N CB -0.467 37.923 38.487 -0.162 0.000 1.018 282 N HN 0.565 nan 8.380 nan 0.000 0.423 283 H N 1.489 120.627 119.070 0.113 0.000 2.395 283 H HA -0.001 4.539 4.556 -0.026 0.000 0.299 283 H C 2.411 177.780 175.328 0.069 0.000 1.070 283 H CA 1.138 57.276 56.048 0.151 0.000 1.356 283 H CB -0.063 29.777 29.762 0.131 0.000 1.401 283 H HN 0.411 nan 8.280 nan 0.000 0.524 284 M N -0.459 119.187 119.600 0.077 0.000 2.229 284 M HA 0.089 4.553 4.480 -0.027 0.000 0.264 284 M C 2.376 178.715 176.300 0.066 0.000 1.063 284 M CA 1.664 56.867 55.300 -0.161 0.000 1.114 284 M CB -0.313 32.014 32.600 -0.456 0.000 1.387 284 M HN 0.058 nan 8.290 nan 0.000 0.420 285 A N -0.030 122.927 122.820 0.227 0.000 2.066 285 A HA -0.146 4.157 4.320 -0.027 0.000 0.218 285 A C 2.096 179.762 177.584 0.137 0.000 1.157 285 A CA 1.419 53.641 52.037 0.308 0.000 0.670 285 A CB -1.369 17.755 19.000 0.207 0.000 0.804 285 A HN 0.804 nan 8.150 nan 0.000 0.453 286 H N -1.276 117.770 119.070 -0.039 0.000 2.357 286 H HA -0.119 4.421 4.556 -0.028 0.000 0.301 286 H C 2.297 177.427 175.328 -0.329 0.000 1.082 286 H CA 1.234 57.235 56.048 -0.079 0.000 1.342 286 H CB 0.082 29.905 29.762 0.102 0.000 1.389 286 H HN 0.500 nan 8.280 nan 0.000 0.511 287 Q N 1.011 120.427 119.800 -0.640 0.000 2.084 287 Q HA -0.107 4.217 4.340 -0.027 0.000 0.202 287 Q C 2.433 178.085 176.000 -0.580 0.000 0.978 287 Q CA 1.434 56.468 55.803 -1.280 0.000 0.844 287 Q CB -0.177 27.847 28.738 -1.191 0.000 0.898 287 Q HN 0.419 nan 8.270 nan 0.000 0.426 288 V N 0.463 120.222 119.914 -0.260 0.000 2.343 288 V HA -0.210 3.894 4.120 -0.027 0.000 0.247 288 V C 2.483 178.447 176.094 -0.217 0.000 1.051 288 V CA 1.622 63.826 62.300 -0.161 0.000 1.036 288 V CB -0.739 31.158 31.823 0.123 0.000 0.654 288 V HN 0.252 nan 8.190 nan 0.000 0.451 289 V N 0.070 119.860 119.914 -0.207 0.000 2.427 289 V HA -0.202 3.902 4.120 -0.027 0.000 0.248 289 V C 2.544 178.357 176.094 -0.468 0.000 1.051 289 V CA 2.134 64.292 62.300 -0.236 0.000 1.048 289 V CB -0.331 31.434 31.823 -0.096 0.000 0.666 289 V HN 0.518 nan 8.190 nan 0.000 0.456 290 A N -0.293 122.048 122.820 -0.799 0.000 1.898 290 A HA -0.149 4.155 4.320 -0.027 0.000 0.216 290 A C 2.107 179.402 177.584 -0.482 0.000 1.181 290 A CA 1.976 53.348 52.037 -1.108 0.000 0.620 290 A CB -0.671 17.689 19.000 -1.067 0.000 0.819 290 A HN 0.575 nan 8.150 nan 0.000 0.442 291 L N -0.393 120.603 121.223 -0.377 0.000 2.017 291 L HA -0.130 4.194 4.340 -0.027 0.000 0.208 291 L C 1.945 178.682 176.870 -0.222 0.000 1.073 291 L CA 2.141 56.827 54.840 -0.256 0.000 0.745 291 L CB -0.390 41.495 42.059 -0.289 0.000 0.894 291 L HN 0.131 nan 8.230 nan 0.000 0.432 292 K N -0.841 119.371 120.400 -0.312 0.000 2.217 292 K HA -0.002 4.301 4.320 -0.027 0.000 0.202 292 K C 2.011 178.463 176.600 -0.248 0.000 1.051 292 K CA 1.417 57.433 56.287 -0.452 0.000 0.952 292 K CB -0.943 30.972 32.500 -0.976 0.000 0.736 292 K HN 0.393 nan 8.250 nan 0.000 0.453 293 T N 1.386 115.870 114.554 -0.118 0.000 2.777 293 T HA -0.072 4.262 4.350 -0.027 0.000 0.266 293 T C 1.974 176.745 174.700 0.119 0.000 1.040 293 T CA 1.421 63.572 62.100 0.086 0.000 1.141 293 T CB -0.170 68.855 68.868 0.262 0.000 0.868 293 T HN 0.309 nan 8.240 nan 0.000 0.444 294 A N 1.533 124.393 122.820 0.067 0.000 1.902 294 A HA -0.112 4.191 4.320 -0.027 0.000 0.217 294 A C 2.225 179.880 177.584 0.117 0.000 1.181 294 A CA 1.885 53.974 52.037 0.087 0.000 0.623 294 A CB -0.513 18.510 19.000 0.038 0.000 0.818 294 A HN 0.451 nan 8.150 nan 0.000 0.443 295 K N -0.933 119.538 120.400 0.118 0.000 2.057 295 K HA -0.126 4.178 4.320 -0.027 0.000 0.207 295 K C 1.992 178.846 176.600 0.423 0.000 1.049 295 K CA 1.839 58.282 56.287 0.260 0.000 0.931 295 K CB -0.279 32.376 32.500 0.258 0.000 0.714 295 K HN 0.476 nan 8.250 nan 0.000 0.440 296 T N 1.048 115.811 114.554 0.347 0.000 2.821 296 T HA -0.103 4.231 4.350 -0.027 0.000 0.267 296 T C 1.349 176.234 174.700 0.308 0.000 1.046 296 T CA 1.339 63.668 62.100 0.381 0.000 1.139 296 T CB -0.130 68.951 68.868 0.355 0.000 0.871 296 T HN 0.380 nan 8.240 nan 0.000 0.454 297 E N 1.128 121.465 120.200 0.228 0.000 2.110 297 E HA -0.057 4.277 4.350 -0.027 0.000 0.193 297 E C 2.565 179.252 176.600 0.145 0.000 0.988 297 E CA 0.932 57.432 56.400 0.167 0.000 0.804 297 E CB -0.203 29.578 29.700 0.135 0.000 0.745 297 E HN 0.504 nan 8.360 nan 0.000 0.458 298 A N 0.802 123.715 122.820 0.155 0.000 1.873 298 A HA -0.152 4.151 4.320 -0.027 0.000 0.215 298 A C 1.892 179.487 177.584 0.019 0.000 1.186 298 A CA 1.062 53.134 52.037 0.058 0.000 0.616 298 A CB -0.763 18.250 19.000 0.021 0.000 0.823 298 A HN 0.172 nan 8.150 nan 0.000 0.442 299 F N -0.666 119.330 119.950 0.077 0.000 2.171 299 F HA -0.139 4.377 4.527 -0.019 0.000 0.300 299 F C 2.071 177.891 175.800 0.034 0.000 1.090 299 F CA 1.383 59.415 58.000 0.053 0.000 1.293 299 F CB -0.273 38.769 39.000 0.070 0.000 1.013 299 F HN 0.279 nan 8.300 nan 0.000 0.486 300 L N 0.313 121.668 121.223 0.220 0.000 2.017 300 L HA -0.028 4.296 4.340 -0.027 0.000 0.208 300 L C 2.416 179.324 176.870 0.064 0.000 1.073 300 L CA 2.229 57.146 54.840 0.127 0.000 0.745 300 L CB -1.510 40.618 42.059 0.115 0.000 0.894 300 L HN 0.099 nan 8.230 nan 0.000 0.432 301 G N -1.048 107.780 108.800 0.046 0.000 2.418 301 G HA2 -0.191 3.753 3.960 -0.027 0.000 0.217 301 G HA3 -0.191 3.753 3.960 -0.027 0.000 0.217 301 G C 1.512 176.395 174.900 -0.027 0.000 1.158 301 G CA 1.111 46.216 45.100 0.008 0.000 0.771 301 G HN 0.344 nan 8.290 nan 0.000 0.545 302 V N 1.486 121.365 119.914 -0.059 0.000 2.358 302 V HA -0.085 4.019 4.120 -0.027 0.000 0.246 302 V C 3.315 179.352 176.094 -0.095 0.000 1.047 302 V CA 1.919 64.150 62.300 -0.114 0.000 1.035 302 V CB -0.821 30.886 31.823 -0.194 0.000 0.658 302 V HN 0.475 nan 8.190 nan 0.000 0.452 303 A N 0.168 122.970 122.820 -0.030 0.000 1.877 303 A HA -0.145 4.158 4.320 -0.027 0.000 0.216 303 A C 2.433 180.007 177.584 -0.016 0.000 1.186 303 A CA 2.218 54.250 52.037 -0.008 0.000 0.620 303 A CB -0.837 18.193 19.000 0.050 0.000 0.822 303 A HN 0.567 nan 8.150 nan 0.000 0.443 304 A N -0.430 122.386 122.820 -0.006 0.000 1.902 304 A HA -0.023 4.280 4.320 -0.027 0.000 0.217 304 A C 2.180 179.757 177.584 -0.013 0.000 1.181 304 A CA 1.490 53.525 52.037 -0.005 0.000 0.623 304 A CB -0.571 18.431 19.000 0.002 0.000 0.818 304 A HN 0.472 nan 8.150 nan 0.000 0.443 305 L N -1.316 119.888 121.223 -0.031 0.000 2.093 305 L HA -0.160 4.164 4.340 -0.027 0.000 0.208 305 L C 2.873 179.718 176.870 -0.041 0.000 1.085 305 L CA 1.188 56.008 54.840 -0.034 0.000 0.755 305 L CB -0.412 41.617 42.059 -0.051 0.000 0.904 305 L HN 0.434 nan 8.230 nan 0.000 0.435 306 M N -0.722 118.815 119.600 -0.105 0.000 2.086 306 M HA -0.194 4.269 4.480 -0.027 0.000 0.261 306 M C 2.551 178.878 176.300 0.045 0.000 1.067 306 M CA 1.942 57.160 55.300 -0.137 0.000 1.116 306 M CB -0.419 31.998 32.600 -0.304 0.000 1.348 306 M HN 0.324 nan 8.290 nan 0.000 0.407 307 A N -0.093 122.745 122.820 0.030 0.000 1.908 307 A HA -0.237 4.067 4.320 -0.027 0.000 0.218 307 A C 1.944 179.564 177.584 0.061 0.000 1.181 307 A CA 2.096 54.169 52.037 0.060 0.000 0.627 307 A CB -0.835 18.182 19.000 0.029 0.000 0.818 307 A HN 0.593 nan 8.150 nan 0.000 0.445 308 E N -0.656 119.567 120.200 0.039 0.000 2.072 308 E HA -0.090 4.244 4.350 -0.027 0.000 0.191 308 E C 2.081 178.717 176.600 0.059 0.000 0.985 308 E CA 0.923 57.343 56.400 0.034 0.000 0.801 308 E CB -0.435 29.276 29.700 0.019 0.000 0.750 308 E HN 0.506 nan 8.360 nan 0.000 0.452 309 G N 1.729 110.579 108.800 0.084 0.000 2.442 309 G HA2 -0.234 3.710 3.960 -0.027 0.000 0.219 309 G HA3 -0.234 3.710 3.960 -0.027 0.000 0.219 309 G C 1.533 176.522 174.900 0.148 0.000 1.141 309 G CA 1.170 46.345 45.100 0.125 0.000 0.763 309 G HN 0.502 nan 8.290 nan 0.000 0.554 310 I N -3.195 117.478 120.570 0.172 0.000 3.941 310 I HA 0.540 4.694 4.170 -0.027 0.000 0.335 310 I C 1.371 177.562 176.117 0.124 0.000 1.402 310 I CA 0.236 61.627 61.300 0.153 0.000 1.112 310 I CB 0.191 38.306 38.000 0.192 0.000 1.043 310 I HN 0.167 nan 8.210 nan 0.000 0.395 311 G N 1.753 110.610 108.800 0.096 0.000 2.153 311 G HA2 -0.339 3.605 3.960 -0.027 0.000 0.252 311 G HA3 -0.339 3.605 3.960 -0.027 0.000 0.252 311 G C 0.925 175.876 174.900 0.084 0.000 0.994 311 G CA 0.429 45.567 45.100 0.063 0.000 0.698 311 G HN 0.750 nan 8.290 nan 0.000 0.521 312 A N 0.539 123.441 122.820 0.136 0.000 2.169 312 A HA 0.245 4.549 4.320 -0.027 0.000 0.212 312 A C 2.059 179.711 177.584 0.114 0.000 1.153 312 A CA 1.629 53.803 52.037 0.228 0.000 0.756 312 A CB -0.179 18.940 19.000 0.197 0.000 0.813 312 A HN 0.723 nan 8.150 nan 0.000 0.471 313 D N 0.695 121.105 120.400 0.016 0.000 2.350 313 D HA -0.132 4.492 4.640 -0.027 0.000 0.216 313 D C 1.551 177.788 176.300 -0.105 0.000 0.968 313 D CA 1.522 55.502 54.000 -0.033 0.000 0.894 313 D CB -0.829 39.957 40.800 -0.023 0.000 0.909 313 D HN 0.495 nan 8.370 nan 0.000 0.520 314 V N -2.614 117.165 119.914 -0.225 0.000 3.217 314 V HA 0.054 4.158 4.120 -0.027 0.000 0.264 314 V C 0.357 176.193 176.094 -0.429 0.000 1.135 314 V CA -0.025 62.067 62.300 -0.347 0.000 1.142 314 V CB -1.501 30.045 31.823 -0.461 0.000 0.754 314 V HN -0.127 nan 8.190 nan 0.000 0.484 315 Y N 1.920 122.179 120.300 -0.069 0.000 2.336 315 Y HA 0.677 5.211 4.550 -0.027 0.000 0.335 315 Y C 1.782 177.602 175.900 -0.132 0.000 1.046 315 Y CA 0.027 58.071 58.100 -0.094 0.000 1.198 315 Y CB 1.096 39.464 38.460 -0.153 0.000 1.182 315 Y HN 0.081 nan 8.280 nan 0.000 0.502 316 G N 2.092 110.947 108.800 0.092 0.000 2.476 316 G HA2 -0.382 3.562 3.960 -0.027 0.000 0.218 316 G HA3 -0.382 3.562 3.960 -0.027 0.000 0.218 316 G C 1.371 176.301 174.900 0.049 0.000 1.164 316 G CA 1.676 46.811 45.100 0.058 0.000 0.768 316 G HN 0.983 nan 8.290 nan 0.000 0.560 317 H N -0.532 118.592 119.070 0.091 0.000 2.457 317 H HA 0.138 4.678 4.556 -0.027 0.000 0.294 317 H C 2.168 177.532 175.328 0.059 0.000 1.064 317 H CA 1.117 57.200 56.048 0.058 0.000 1.330 317 H CB -0.410 29.377 29.762 0.042 0.000 1.395 317 H HN 0.168 nan 8.280 nan 0.000 0.541 318 V N 1.095 120.716 119.914 -0.488 0.000 2.379 318 V HA -0.211 3.892 4.120 -0.027 0.000 0.245 318 V C 2.396 178.442 176.094 -0.080 0.000 1.044 318 V CA 2.001 64.148 62.300 -0.255 0.000 1.036 318 V CB -0.519 31.170 31.823 -0.223 0.000 0.664 318 V HN 0.507 nan 8.190 nan 0.000 0.453 319 Q N -0.125 119.636 119.800 -0.065 0.000 2.084 319 Q HA -0.249 4.075 4.340 -0.027 0.000 0.202 319 Q C 2.228 178.216 176.000 -0.020 0.000 0.978 319 Q CA 1.818 57.602 55.803 -0.032 0.000 0.844 319 Q CB -0.201 28.520 28.738 -0.027 0.000 0.898 319 Q HN 0.701 nan 8.270 nan 0.000 0.426 320 E N 0.970 121.167 120.200 -0.004 0.000 2.110 320 E HA -0.169 4.165 4.350 -0.027 0.000 0.193 320 E C 1.891 178.484 176.600 -0.011 0.000 0.988 320 E CA 0.925 57.325 56.400 0.001 0.000 0.804 320 E CB 0.046 29.766 29.700 0.033 0.000 0.745 320 E HN 0.235 nan 8.360 nan 0.000 0.458 321 K N 0.471 120.877 120.400 0.010 0.000 2.057 321 K HA -0.102 4.202 4.320 -0.027 0.000 0.207 321 K C 2.111 178.698 176.600 -0.022 0.000 1.049 321 K CA 1.008 57.299 56.287 0.007 0.000 0.931 321 K CB -0.067 32.462 32.500 0.048 0.000 0.714 321 K HN 0.123 nan 8.250 nan 0.000 0.440 322 I N 0.850 121.410 120.570 -0.016 0.000 2.315 322 I HA -0.238 3.916 4.170 -0.027 0.000 0.248 322 I C 2.417 178.508 176.117 -0.044 0.000 1.117 322 I CA 0.901 62.191 61.300 -0.016 0.000 1.404 322 I CB -0.311 37.685 38.000 -0.007 0.000 1.071 322 I HN 0.136 nan 8.210 nan 0.000 0.419 323 A N 0.124 122.911 122.820 -0.055 0.000 1.972 323 A HA -0.247 4.057 4.320 -0.027 0.000 0.219 323 A C 2.281 179.773 177.584 -0.153 0.000 1.169 323 A CA 1.694 53.685 52.037 -0.076 0.000 0.635 323 A CB -0.553 18.412 19.000 -0.058 0.000 0.810 323 A HN 0.474 nan 8.150 nan 0.000 0.446 324 E N -0.153 119.927 120.200 -0.200 0.000 2.077 324 E HA -0.152 4.182 4.350 -0.027 0.000 0.193 324 E C 1.808 178.020 176.600 -0.645 0.000 0.989 324 E CA 1.183 57.323 56.400 -0.432 0.000 0.800 324 E CB -0.194 29.312 29.700 -0.322 0.000 0.746 324 E HN 0.697 nan 8.360 nan 0.000 0.452 325 I N 0.735 121.135 120.570 -0.283 0.000 2.286 325 I HA -0.272 3.882 4.170 -0.027 0.000 0.248 325 I C 2.272 178.357 176.117 -0.053 0.000 1.115 325 I CA 0.843 62.083 61.300 -0.101 0.000 1.392 325 I CB -0.202 37.821 38.000 0.038 0.000 1.065 325 I HN 0.200 nan 8.210 nan 0.000 0.418 326 I N 0.032 120.558 120.570 -0.074 0.000 2.226 326 I HA -0.251 3.903 4.170 -0.027 0.000 0.245 326 I C 2.520 178.619 176.117 -0.029 0.000 1.100 326 I CA 1.136 62.422 61.300 -0.022 0.000 1.374 326 I CB -0.279 37.705 38.000 -0.027 0.000 1.057 326 I HN 0.012 nan 8.210 nan 0.000 0.413 327 V N 0.268 120.103 119.914 -0.131 0.000 2.295 327 V HA -0.301 3.803 4.120 -0.027 0.000 0.246 327 V C 2.309 178.442 176.094 0.065 0.000 1.049 327 V CA 1.887 64.132 62.300 -0.092 0.000 1.024 327 V CB -0.785 30.920 31.823 -0.197 0.000 0.648 327 V HN 0.301 nan 8.190 nan 0.000 0.447 328 Y N -0.551 119.790 120.300 0.069 0.000 2.242 328 Y HA -0.137 4.390 4.550 -0.038 0.000 0.291 328 Y C 2.163 178.158 175.900 0.159 0.000 1.137 328 Y CA 0.766 58.935 58.100 0.115 0.000 1.181 328 Y CB -1.112 37.414 38.460 0.110 0.000 0.989 328 Y HN 0.218 nan 8.280 nan 0.000 0.527 329 L N 0.569 121.960 121.223 0.280 0.000 2.017 329 L HA -0.164 4.160 4.340 -0.027 0.000 0.208 329 L C 2.098 179.080 176.870 0.186 0.000 1.073 329 L CA 1.938 56.917 54.840 0.230 0.000 0.745 329 L CB -0.699 41.461 42.059 0.170 0.000 0.894 329 L HN 0.056 nan 8.230 nan 0.000 0.432 330 E N 0.090 120.367 120.200 0.129 0.000 2.110 330 E HA -0.173 4.161 4.350 -0.027 0.000 0.193 330 E C 2.203 178.845 176.600 0.071 0.000 0.988 330 E CA 1.248 57.698 56.400 0.083 0.000 0.804 330 E CB -0.468 29.256 29.700 0.040 0.000 0.745 330 E HN 0.658 nan 8.360 nan 0.000 0.458 331 A N 1.250 124.128 122.820 0.095 0.000 1.902 331 A HA -0.176 4.127 4.320 -0.027 0.000 0.217 331 A C 2.176 179.797 177.584 0.062 0.000 1.181 331 A CA 1.536 53.576 52.037 0.005 0.000 0.623 331 A CB -0.318 18.745 19.000 0.105 0.000 0.818 331 A HN 0.115 nan 8.150 nan 0.000 0.443 332 M N -0.690 119.068 119.600 0.263 0.000 2.175 332 M HA -0.050 4.414 4.480 -0.027 0.000 0.264 332 M C 2.135 178.656 176.300 0.369 0.000 1.063 332 M CA 1.308 56.831 55.300 0.372 0.000 1.119 332 M CB -1.254 31.517 32.600 0.284 0.000 1.377 332 M HN 0.401 nan 8.290 nan 0.000 0.415 333 R N -0.058 120.612 120.500 0.283 0.000 2.096 333 R HA -0.054 4.270 4.340 -0.027 0.000 0.235 333 R C 2.330 178.745 176.300 0.192 0.000 1.127 333 R CA 1.444 57.706 56.100 0.270 0.000 0.968 333 R CB -0.445 29.937 30.300 0.136 0.000 0.861 333 R HN 0.394 nan 8.270 nan 0.000 0.440 334 A N 0.612 123.485 122.820 0.089 0.000 1.873 334 A HA -0.149 4.155 4.320 -0.027 0.000 0.215 334 A C 1.831 179.469 177.584 0.089 0.000 1.186 334 A CA 1.150 53.188 52.037 0.002 0.000 0.616 334 A CB -0.567 18.346 19.000 -0.144 0.000 0.823 334 A HN 0.174 nan 8.150 nan 0.000 0.442 335 F N -1.534 118.512 119.950 0.159 0.000 2.126 335 F HA -0.174 4.333 4.527 -0.032 0.000 0.299 335 F C 2.100 178.040 175.800 0.234 0.000 1.096 335 F CA 0.861 58.955 58.000 0.155 0.000 1.255 335 F CB -0.792 38.289 39.000 0.135 0.000 0.997 335 F HN 0.559 nan 8.300 nan 0.000 0.479 336 W N 1.413 122.872 121.300 0.266 0.000 2.354 336 W HA -0.201 4.442 4.660 -0.029 0.000 0.315 336 W C 2.394 179.001 176.519 0.146 0.000 1.206 336 W CA 2.417 59.884 57.345 0.204 0.000 1.290 336 W CB -1.179 28.394 29.460 0.188 0.000 1.152 336 W HN -0.068 nan 8.180 nan 0.000 0.489 337 T N 0.589 115.275 114.554 0.220 0.000 2.684 337 T HA -0.248 4.086 4.350 -0.027 0.000 0.267 337 T C 1.986 176.742 174.700 0.094 0.000 1.036 337 T CA 2.146 64.271 62.100 0.042 0.000 1.148 337 T CB -0.387 68.465 68.868 -0.026 0.000 0.863 337 T HN 0.154 nan 8.240 nan 0.000 0.436 338 R N 0.718 121.294 120.500 0.127 0.000 2.115 338 R HA 0.018 4.342 4.340 -0.027 0.000 0.230 338 R C 2.553 178.918 176.300 0.108 0.000 1.111 338 R CA 1.168 57.332 56.100 0.107 0.000 0.976 338 R CB -0.374 29.999 30.300 0.122 0.000 0.870 338 R HN 0.370 nan 8.270 nan 0.000 0.445 339 A N 0.948 123.858 122.820 0.150 0.000 1.933 339 A HA -0.190 4.113 4.320 -0.027 0.000 0.218 339 A C 1.820 179.403 177.584 -0.003 0.000 1.175 339 A CA 1.645 53.726 52.037 0.072 0.000 0.628 339 A CB -0.312 18.739 19.000 0.085 0.000 0.814 339 A HN 0.506 nan 8.150 nan 0.000 0.444 340 E N -0.679 119.548 120.200 0.045 0.000 2.076 340 E HA -0.105 4.229 4.350 -0.027 0.000 0.190 340 E C 1.899 178.510 176.600 0.019 0.000 0.979 340 E CA 0.792 57.201 56.400 0.016 0.000 0.807 340 E CB -0.116 29.643 29.700 0.099 0.000 0.761 340 E HN 0.487 nan 8.360 nan 0.000 0.454 341 E N 0.940 121.158 120.200 0.029 0.000 2.150 341 E HA -0.133 4.201 4.350 -0.027 0.000 0.193 341 E C 1.354 177.964 176.600 0.016 0.000 0.985 341 E CA 0.827 57.239 56.400 0.019 0.000 0.814 341 E CB 0.067 29.778 29.700 0.018 0.000 0.752 341 E HN 0.216 nan 8.360 nan 0.000 0.466 342 E N 0.185 120.396 120.200 0.018 0.000 2.444 342 E HA 0.196 4.530 4.350 -0.027 0.000 0.191 342 E C 0.099 176.699 176.600 0.000 0.000 1.041 342 E CA -0.215 56.193 56.400 0.014 0.000 0.883 342 E CB 0.337 30.052 29.700 0.026 0.000 1.024 342 E HN 0.059 nan 8.360 nan 0.000 0.470 343 A N 1.530 124.345 122.820 -0.008 0.000 2.531 343 A HA 0.180 4.484 4.320 -0.027 0.000 0.236 343 A C 0.296 177.876 177.584 -0.007 0.000 1.062 343 A CA 0.518 52.543 52.037 -0.019 0.000 0.760 343 A CB 0.329 19.315 19.000 -0.023 0.000 0.995 343 A HN 0.006 nan 8.150 nan 0.000 0.501 344 K N 1.154 121.549 120.400 -0.008 0.000 2.509 344 K HA 0.366 4.670 4.320 -0.027 0.000 0.266 344 K C -1.017 175.587 176.600 0.008 0.000 0.987 344 K CA -0.739 55.548 56.287 -0.001 0.000 0.868 344 K CB 2.101 34.596 32.500 -0.009 0.000 1.421 344 K HN 0.806 nan 8.250 nan 0.000 0.444 345 E N 1.782 121.989 120.200 0.012 0.000 2.354 345 E HA 0.007 4.341 4.350 -0.027 0.000 0.269 345 E C -0.114 176.493 176.600 0.012 0.000 1.036 345 E CA -0.407 56.007 56.400 0.024 0.000 0.876 345 E CB 0.665 30.378 29.700 0.022 0.000 1.009 345 E HN 0.451 nan 8.360 nan 0.000 0.416 346 N N 1.278 119.997 118.700 0.031 0.000 2.443 346 N HA 0.111 4.835 4.740 -0.027 0.000 0.294 346 N C 0.606 176.088 175.510 -0.047 0.000 1.289 346 N CA 0.030 53.086 53.050 0.009 0.000 0.966 346 N CB -0.036 38.488 38.487 0.062 0.000 1.122 346 N HN 0.380 nan 8.380 nan 0.000 0.569 347 A N -1.504 121.228 122.820 -0.146 0.000 2.070 347 A HA -0.097 4.207 4.320 -0.027 0.000 0.220 347 A C 0.904 178.202 177.584 -0.476 0.000 1.159 347 A CA 1.020 52.848 52.037 -0.349 0.000 0.656 347 A CB -1.039 17.653 19.000 -0.513 0.000 0.800 347 A HN 0.638 nan 8.150 nan 0.000 0.453 348 Y N -1.177 119.128 120.300 0.009 0.000 2.485 348 Y HA 0.391 4.924 4.550 -0.027 0.000 0.260 348 Y C 1.747 177.657 175.900 0.017 0.000 1.173 348 Y CA -0.036 58.073 58.100 0.016 0.000 1.252 348 Y CB -0.019 38.453 38.460 0.020 0.000 1.123 348 Y HN 0.389 nan 8.280 nan 0.000 0.524 349 G N 0.599 109.449 108.800 0.084 0.000 2.159 349 G HA2 -0.307 3.637 3.960 -0.027 0.000 0.256 349 G HA3 -0.307 3.637 3.960 -0.027 0.000 0.256 349 G C -0.166 174.783 174.900 0.081 0.000 0.977 349 G CA 0.107 45.246 45.100 0.065 0.000 0.652 349 G HN 0.262 nan 8.290 nan 0.000 0.531 350 L N 1.135 122.427 121.223 0.116 0.000 2.290 350 L HA 0.773 5.097 4.340 -0.027 0.000 0.284 350 L C 0.477 177.422 176.870 0.125 0.000 1.078 350 L CA -1.126 53.785 54.840 0.118 0.000 0.815 350 L CB 0.996 43.141 42.059 0.145 0.000 1.162 350 L HN 0.239 nan 8.230 nan 0.000 0.435 351 L N 7.281 128.576 121.223 0.121 0.000 2.418 351 L HA 0.428 4.752 4.340 -0.027 0.000 0.274 351 L C -0.440 176.533 176.870 0.172 0.000 1.135 351 L CA 0.304 55.211 54.840 0.111 0.000 0.870 351 L CB 0.654 42.767 42.059 0.091 0.000 1.154 351 L HN 0.546 nan 8.230 nan 0.000 0.462 352 V N 4.608 124.554 119.914 0.054 0.000 2.656 352 V HA 0.751 4.855 4.120 -0.027 0.000 0.307 352 V C -2.534 173.459 176.094 -0.168 0.000 1.051 352 V CA -1.958 60.276 62.300 -0.110 0.000 0.893 352 V CB 1.458 33.237 31.823 -0.073 0.000 0.999 352 V HN 0.746 nan 8.190 nan 0.000 0.426 353 P HA 0.097 nan 4.420 nan 0.000 0.269 353 P C -0.443 176.776 177.300 -0.134 0.000 1.215 353 P CA 0.181 63.145 63.100 -0.228 0.000 0.780 353 P CB 0.580 32.048 31.700 -0.386 0.000 0.898 354 D N 1.056 121.413 120.400 -0.072 0.000 2.520 354 D HA -0.081 4.543 4.640 -0.027 0.000 0.243 354 D C 1.560 177.843 176.300 -0.028 0.000 1.160 354 D CA 0.251 54.234 54.000 -0.029 0.000 0.877 354 D CB 0.425 41.232 40.800 0.011 0.000 1.150 354 D HN 0.249 nan 8.370 nan 0.000 0.494 355 R N 2.777 123.261 120.500 -0.027 0.000 2.115 355 R HA -0.043 4.281 4.340 -0.027 0.000 0.226 355 R C 2.044 178.338 176.300 -0.009 0.000 1.100 355 R CA 1.323 57.404 56.100 -0.032 0.000 0.980 355 R CB -0.245 30.038 30.300 -0.028 0.000 0.875 355 R HN 0.621 nan 8.270 nan 0.000 0.445 356 G N 0.165 108.993 108.800 0.045 0.000 2.446 356 G HA2 -0.309 3.635 3.960 -0.027 0.000 0.217 356 G HA3 -0.309 3.635 3.960 -0.027 0.000 0.217 356 G C 1.490 176.429 174.900 0.065 0.000 1.168 356 G CA 0.810 45.980 45.100 0.117 0.000 0.771 356 G HN 0.463 nan 8.290 nan 0.000 0.551 357 A N 0.329 123.200 122.820 0.085 0.000 1.898 357 A HA 0.159 4.463 4.320 -0.027 0.000 0.216 357 A C 2.445 179.969 177.584 -0.101 0.000 1.181 357 A CA 1.221 53.346 52.037 0.147 0.000 0.620 357 A CB -0.349 18.787 19.000 0.227 0.000 0.819 357 A HN 0.354 nan 8.150 nan 0.000 0.442 358 L N -0.771 120.393 121.223 -0.099 0.000 2.156 358 L HA -0.123 4.201 4.340 -0.027 0.000 0.208 358 L C 1.883 178.585 176.870 -0.281 0.000 1.095 358 L CA 1.090 55.829 54.840 -0.168 0.000 0.770 358 L CB -0.524 41.485 42.059 -0.084 0.000 0.914 358 L HN 0.249 nan 8.230 nan 0.000 0.439 359 D N 0.158 120.407 120.400 -0.252 0.000 2.178 359 D HA -0.108 4.516 4.640 -0.027 0.000 0.202 359 D C 2.114 178.176 176.300 -0.397 0.000 0.974 359 D CA 1.316 55.135 54.000 -0.302 0.000 0.841 359 D CB -0.126 40.545 40.800 -0.214 0.000 0.953 359 D HN 0.296 nan 8.370 nan 0.000 0.478 360 G N 0.661 109.184 108.800 -0.461 0.000 2.404 360 G HA2 -0.161 3.783 3.960 -0.027 0.000 0.215 360 G HA3 -0.161 3.783 3.960 -0.027 0.000 0.215 360 G C 1.708 175.995 174.900 -1.022 0.000 1.174 360 G CA 1.132 45.862 45.100 -0.616 0.000 0.780 360 G HN 0.372 nan 8.290 nan 0.000 0.537 361 A N 1.633 123.587 122.820 -1.442 0.000 1.877 361 A HA -0.068 4.236 4.320 -0.027 0.000 0.216 361 A C 2.369 179.775 177.584 -0.298 0.000 1.186 361 A CA 1.947 53.429 52.037 -0.925 0.000 0.620 361 A CB -0.412 18.260 19.000 -0.547 0.000 0.822 361 A HN 0.490 nan 8.150 nan 0.000 0.443 362 R N -1.118 119.224 120.500 -0.264 0.000 2.276 362 R HA 0.080 4.404 4.340 -0.027 0.000 0.203 362 R C 0.703 176.908 176.300 -0.157 0.000 1.017 362 R CA 1.257 57.281 56.100 -0.127 0.000 1.010 362 R CB -0.337 29.830 30.300 -0.222 0.000 0.900 362 R HN 0.387 nan 8.270 nan 0.000 0.469 363 N N 0.306 118.878 118.700 -0.212 0.000 2.282 363 N HA -0.003 4.721 4.740 -0.027 0.000 0.185 363 N C 1.252 176.773 175.510 0.019 0.000 1.099 363 N CA 0.240 53.212 53.050 -0.131 0.000 0.878 363 N CB 0.457 38.699 38.487 -0.409 0.000 0.993 363 N HN 0.183 nan 8.380 nan 0.000 0.481 364 L N -0.382 120.831 121.223 -0.017 0.000 2.221 364 L HA 0.145 4.469 4.340 -0.027 0.000 0.202 364 L C 1.996 178.899 176.870 0.054 0.000 1.074 364 L CA 1.074 55.950 54.840 0.060 0.000 0.795 364 L CB -0.706 41.441 42.059 0.147 0.000 0.960 364 L HN -0.044 nan 8.230 nan 0.000 0.458 365 Y N 1.339 121.629 120.300 -0.017 0.000 2.207 365 Y HA -0.133 4.408 4.550 -0.015 0.000 0.287 365 Y C -0.699 175.194 175.900 -0.012 0.000 1.156 365 Y CA 1.740 59.841 58.100 0.002 0.000 1.182 365 Y CB -1.443 37.048 38.460 0.052 0.000 0.979 365 Y HN 0.242 nan 8.280 nan 0.000 0.521 366 P HA -0.115 nan 4.420 nan 0.000 0.222 366 P C 1.037 178.229 177.300 -0.181 0.000 1.147 366 P CA 1.818 64.850 63.100 -0.113 0.000 0.790 366 P CB 0.034 31.652 31.700 -0.136 0.000 0.780 367 R N -1.252 119.140 120.500 -0.180 0.000 2.140 367 R HA 0.151 4.475 4.340 -0.027 0.000 0.213 367 R C 2.152 178.279 176.300 -0.289 0.000 1.059 367 R CA 0.691 56.670 56.100 -0.202 0.000 1.000 367 R CB -0.605 29.604 30.300 -0.151 0.000 0.910 367 R HN 0.218 nan 8.270 nan 0.000 0.455 368 L N -0.683 120.294 121.223 -0.410 0.000 2.109 368 L HA -0.110 4.214 4.340 -0.027 0.000 0.207 368 L C 2.239 178.762 176.870 -0.579 0.000 1.086 368 L CA 1.037 55.499 54.840 -0.629 0.000 0.760 368 L CB -0.508 41.090 42.059 -0.768 0.000 0.910 368 L HN 0.135 nan 8.230 nan 0.000 0.437 369 Y N 1.792 121.624 120.300 -0.781 0.000 2.128 369 Y HA -0.184 4.350 4.550 -0.027 0.000 0.284 369 Y C -0.351 175.313 175.900 -0.393 0.000 1.154 369 Y CA 1.859 59.562 58.100 -0.661 0.000 1.149 369 Y CB -1.349 36.754 38.460 -0.596 0.000 0.976 369 Y HN 0.102 nan 8.280 nan 0.000 0.505 370 P HA -0.173 nan 4.420 nan 0.000 0.218 370 P C 1.270 178.420 177.300 -0.251 0.000 1.148 370 P CA 1.899 64.869 63.100 -0.218 0.000 0.822 370 P CB -0.001 31.626 31.700 -0.121 0.000 0.784 371 R N 0.099 120.453 120.500 -0.244 0.000 2.075 371 R HA 0.024 4.348 4.340 -0.027 0.000 0.226 371 R C 2.070 178.283 176.300 -0.146 0.000 1.114 371 R CA 1.338 57.353 56.100 -0.142 0.000 0.972 371 R CB -1.525 28.731 30.300 -0.074 0.000 0.869 371 R HN 0.114 nan 8.270 nan 0.000 0.437 372 I N 0.356 120.762 120.570 -0.275 0.000 2.226 372 I HA -0.268 3.886 4.170 -0.027 0.000 0.245 372 I C 2.642 178.533 176.117 -0.376 0.000 1.100 372 I CA 1.625 62.745 61.300 -0.300 0.000 1.374 372 I CB -0.350 37.344 38.000 -0.509 0.000 1.057 372 I HN 0.239 nan 8.210 nan 0.000 0.413 373 R N 1.212 121.357 120.500 -0.591 0.000 2.081 373 R HA -0.248 4.076 4.340 -0.027 0.000 0.235 373 R C 2.257 178.489 176.300 -0.113 0.000 1.131 373 R CA 2.018 57.903 56.100 -0.358 0.000 0.960 373 R CB -0.269 29.774 30.300 -0.428 0.000 0.856 373 R HN 0.386 nan 8.270 nan 0.000 0.436 374 E N 0.432 120.562 120.200 -0.117 0.000 2.085 374 E HA -0.210 4.124 4.350 -0.027 0.000 0.194 374 E C 1.988 178.590 176.600 0.002 0.000 0.994 374 E CA 1.567 57.944 56.400 -0.038 0.000 0.801 374 E CB -0.132 29.544 29.700 -0.040 0.000 0.743 374 E HN 0.475 nan 8.360 nan 0.000 0.453 375 I N 0.432 121.000 120.570 -0.002 0.000 2.208 375 I HA -0.291 3.863 4.170 -0.027 0.000 0.245 375 I C 2.270 178.424 176.117 0.062 0.000 1.097 375 I CA 0.678 62.000 61.300 0.036 0.000 1.363 375 I CB -0.152 37.869 38.000 0.035 0.000 1.051 375 I HN 0.213 nan 8.210 nan 0.000 0.413 376 L N 0.430 121.700 121.223 0.077 0.000 2.083 376 L HA -0.218 4.106 4.340 -0.027 0.000 0.209 376 L C 2.424 179.350 176.870 0.092 0.000 1.083 376 L CA 1.798 56.697 54.840 0.098 0.000 0.752 376 L CB -0.652 41.501 42.059 0.158 0.000 0.899 376 L HN 0.216 nan 8.230 nan 0.000 0.433 377 E N -0.995 119.258 120.200 0.088 0.000 2.077 377 E HA -0.261 4.073 4.350 -0.027 0.000 0.193 377 E C 2.149 178.809 176.600 0.099 0.000 0.989 377 E CA 1.205 57.664 56.400 0.098 0.000 0.800 377 E CB -0.140 29.606 29.700 0.076 0.000 0.746 377 E HN 0.605 nan 8.360 nan 0.000 0.452 378 Q N 0.107 119.958 119.800 0.084 0.000 2.224 378 Q HA -0.083 4.241 4.340 -0.027 0.000 0.203 378 Q C 2.137 178.209 176.000 0.121 0.000 0.970 378 Q CA 0.792 56.651 55.803 0.093 0.000 0.865 378 Q CB 0.086 28.874 28.738 0.084 0.000 0.922 378 Q HN 0.352 nan 8.270 nan 0.000 0.445 379 I N -0.344 120.296 120.570 0.116 0.000 2.339 379 I HA -0.091 4.063 4.170 -0.027 0.000 0.245 379 I C 2.254 178.469 176.117 0.164 0.000 1.096 379 I CA 1.006 62.379 61.300 0.121 0.000 1.408 379 I CB -0.344 37.705 38.000 0.082 0.000 1.092 379 I HN 0.218 nan 8.210 nan 0.000 0.423 380 G N 0.256 109.167 108.800 0.184 0.000 2.421 380 G HA2 0.110 4.054 3.960 -0.027 0.000 0.217 380 G HA3 0.110 4.054 3.960 -0.027 0.000 0.217 380 G C 1.134 176.212 174.900 0.296 0.000 1.143 380 G CA 0.744 46.051 45.100 0.344 0.000 0.784 380 G HN 0.576 nan 8.290 nan 0.000 0.541 381 A N 0.104 123.038 122.820 0.189 0.000 5.481 381 A HA -0.308 3.996 4.320 -0.027 0.000 0.318 381 A C 2.338 179.994 177.584 0.121 0.000 1.837 381 A CA 3.303 55.418 52.037 0.130 0.000 0.717 381 A CB -1.823 17.235 19.000 0.096 0.000 1.349 381 A HN 1.617 nan 8.150 nan 0.000 0.388 382 S N -0.053 115.687 115.700 0.066 0.000 2.469 382 S HA 0.142 4.596 4.470 -0.027 0.000 0.238 382 S C 1.970 176.567 174.600 -0.005 0.000 0.998 382 S CA 1.800 60.017 58.200 0.029 0.000 0.957 382 S CB -1.140 62.057 63.200 -0.005 0.000 0.764 382 S HN 2.208 nan 8.310 nan 0.000 0.514 383 G N 1.583 110.368 108.800 -0.025 0.000 2.470 383 G HA2 0.018 3.961 3.960 -0.027 0.000 0.220 383 G HA3 0.018 3.961 3.960 -0.027 0.000 0.220 383 G C 1.276 176.193 174.900 0.029 0.000 1.121 383 G CA 0.581 45.516 45.100 -0.274 0.000 0.766 383 G HN 0.563 nan 8.290 nan 0.000 0.553 384 L N 0.169 121.555 121.223 0.272 0.000 2.478 384 L HA 0.112 4.436 4.340 -0.027 0.000 0.223 384 L C 1.921 178.897 176.870 0.178 0.000 1.140 384 L CA 0.374 55.422 54.840 0.347 0.000 0.842 384 L CB 0.005 42.269 42.059 0.341 0.000 0.953 384 L HN 0.389 nan 8.230 nan 0.000 0.452 385 I N -6.149 114.456 120.570 0.060 0.000 4.240 385 I HA 0.145 4.299 4.170 -0.027 0.000 0.331 385 I C 0.512 176.569 176.117 -0.100 0.000 1.381 385 I CA 0.124 61.401 61.300 -0.037 0.000 1.136 385 I CB -0.011 38.002 38.000 0.023 0.000 1.137 385 I HN -0.240 nan 8.210 nan 0.000 0.411 386 T N 4.170 118.667 114.554 -0.095 0.000 3.579 386 T HA 0.498 4.832 4.350 -0.027 0.000 0.328 386 T C 0.126 174.755 174.700 -0.119 0.000 1.481 386 T CA 0.047 62.079 62.100 -0.112 0.000 1.144 386 T CB -0.413 68.378 68.868 -0.127 0.000 1.205 386 T HN 0.166 nan 8.240 nan 0.000 0.812 387 L N 4.697 125.827 121.223 -0.156 0.000 2.599 387 L HA 0.341 4.665 4.340 -0.027 0.000 0.241 387 L C -1.840 174.960 176.870 -0.117 0.000 1.207 387 L CA -1.866 52.873 54.840 -0.169 0.000 0.987 387 L CB 0.248 42.074 42.059 -0.387 0.000 1.318 387 L HN 0.246 nan 8.230 nan 0.000 0.458 388 P HA 0.077 nan 4.420 nan 0.000 0.272 388 P C -0.077 177.267 177.300 0.073 0.000 1.240 388 P CA -0.122 62.942 63.100 -0.059 0.000 0.791 388 P CB 1.437 33.027 31.700 -0.182 0.000 0.978 389 S N -0.724 115.009 115.700 0.055 0.000 2.693 389 S HA 0.095 4.549 4.470 -0.027 0.000 0.276 389 S C 1.413 176.125 174.600 0.188 0.000 1.192 389 S CA -0.278 58.014 58.200 0.153 0.000 0.994 389 S CB 0.409 63.647 63.200 0.064 0.000 1.012 389 S HN 0.505 nan 8.310 nan 0.000 0.550 390 E N 1.630 121.899 120.200 0.115 0.000 2.204 390 E HA -0.150 4.184 4.350 -0.027 0.000 0.195 390 E C 1.500 178.074 176.600 -0.044 0.000 0.990 390 E CA 1.091 57.353 56.400 -0.231 0.000 0.821 390 E CB -0.169 29.296 29.700 -0.391 0.000 0.750 390 E HN 0.595 nan 8.360 nan 0.000 0.477 391 K N 0.648 121.049 120.400 0.001 0.000 2.148 391 K HA -0.110 4.194 4.320 -0.027 0.000 0.204 391 K C 1.573 178.167 176.600 -0.011 0.000 1.050 391 K CA 1.384 57.671 56.287 -0.001 0.000 0.942 391 K CB 0.003 32.510 32.500 0.010 0.000 0.724 391 K HN 0.234 nan 8.250 nan 0.000 0.446 392 D N 0.195 120.573 120.400 -0.037 0.000 2.149 392 D HA -0.096 4.528 4.640 -0.027 0.000 0.201 392 D C 1.715 177.932 176.300 -0.137 0.000 0.972 392 D CA 1.042 54.976 54.000 -0.110 0.000 0.835 392 D CB -0.048 40.636 40.800 -0.194 0.000 0.966 392 D HN 0.091 nan 8.370 nan 0.000 0.476 393 F N 1.481 121.391 119.950 -0.067 0.000 2.234 393 F HA -0.028 4.482 4.527 -0.028 0.000 0.299 393 F C 2.241 177.991 175.800 -0.084 0.000 1.087 393 F CA 0.941 58.891 58.000 -0.084 0.000 1.340 393 F CB -0.000 38.900 39.000 -0.166 0.000 1.031 393 F HN -0.180 nan 8.300 nan 0.000 0.500 394 K N -0.379 120.069 120.400 0.081 0.000 2.426 394 K HA 0.149 4.453 4.320 -0.027 0.000 0.193 394 K C 1.292 177.900 176.600 0.013 0.000 1.028 394 K CA 0.273 56.575 56.287 0.025 0.000 1.047 394 K CB -0.098 32.398 32.500 -0.006 0.000 0.821 394 K HN 0.223 nan 8.250 nan 0.000 0.513 395 G N 1.280 110.086 108.800 0.009 0.000 2.537 395 G HA2 0.139 4.083 3.960 -0.027 0.000 0.297 395 G HA3 0.139 4.083 3.960 -0.027 0.000 0.297 395 G C -1.944 172.964 174.900 0.013 0.000 1.310 395 G CA -1.105 43.998 45.100 0.005 0.000 1.027 395 G HN -0.188 nan 8.290 nan 0.000 0.505 396 P HA -0.061 nan 4.420 nan 0.000 0.216 396 P C 1.633 178.982 177.300 0.081 0.000 1.150 396 P CA 0.906 64.030 63.100 0.041 0.000 0.843 396 P CB 0.114 31.842 31.700 0.047 0.000 0.787 397 L N -1.982 119.301 121.223 0.101 0.000 2.591 397 L HA 0.137 4.461 4.340 -0.027 0.000 0.228 397 L C 2.372 179.315 176.870 0.122 0.000 1.133 397 L CA 0.389 55.356 54.840 0.211 0.000 0.880 397 L CB -1.129 41.022 42.059 0.153 0.000 1.033 397 L HN 0.057 nan 8.230 nan 0.000 0.450 398 G N 1.996 110.816 108.800 0.033 0.000 2.529 398 G HA2 -0.247 3.697 3.960 -0.027 0.000 0.219 398 G HA3 -0.247 3.697 3.960 -0.027 0.000 0.219 398 G C -0.632 174.288 174.900 0.034 0.000 1.177 398 G CA 0.871 45.992 45.100 0.034 0.000 0.773 398 G HN 0.317 nan 8.290 nan 0.000 0.573 399 P HA -0.086 nan 4.420 nan 0.000 0.216 399 P C 1.417 178.582 177.300 -0.225 0.000 1.150 399 P CA 0.888 63.877 63.100 -0.185 0.000 0.843 399 P CB -0.140 31.361 31.700 -0.331 0.000 0.787 400 F N -1.176 118.742 119.950 -0.053 0.000 2.146 400 F HA -0.088 4.423 4.527 -0.027 0.000 0.298 400 F C 2.250 178.003 175.800 -0.078 0.000 1.096 400 F CA 1.127 59.079 58.000 -0.080 0.000 1.275 400 F CB -1.390 37.683 39.000 0.122 0.000 1.008 400 F HN -0.191 nan 8.300 nan 0.000 0.480 401 L N -0.330 120.990 121.223 0.162 0.000 2.131 401 L HA -0.190 4.134 4.340 -0.027 0.000 0.210 401 L C 2.141 179.109 176.870 0.162 0.000 1.092 401 L CA 1.344 56.227 54.840 0.071 0.000 0.759 401 L CB -0.701 41.162 42.059 -0.326 0.000 0.903 401 L HN 0.194 nan 8.230 nan 0.000 0.435 402 E N 0.003 120.302 120.200 0.165 0.000 2.338 402 E HA -0.229 4.105 4.350 -0.027 0.000 0.197 402 E C 1.979 178.585 176.600 0.010 0.000 1.007 402 E CA 0.763 57.256 56.400 0.155 0.000 0.849 402 E CB 0.119 29.873 29.700 0.089 0.000 0.774 402 E HN 0.409 nan 8.360 nan 0.000 0.506 403 K N 0.187 120.505 120.400 -0.136 0.000 2.141 403 K HA -0.014 4.290 4.320 -0.027 0.000 0.202 403 K C 1.476 177.944 176.600 -0.221 0.000 1.045 403 K CA 0.457 56.573 56.287 -0.285 0.000 0.971 403 K CB 0.134 32.283 32.500 -0.584 0.000 0.795 403 K HN -0.044 nan 8.250 nan 0.000 0.459 404 F N 1.057 121.056 119.950 0.082 0.000 2.558 404 F HA 0.126 4.637 4.527 -0.027 0.000 0.298 404 F C 1.440 177.261 175.800 0.034 0.000 1.119 404 F CA 0.531 58.561 58.000 0.049 0.000 1.451 404 F CB 0.126 39.147 39.000 0.034 0.000 1.091 404 F HN -0.039 nan 8.300 nan 0.000 0.563 405 L N 0.333 121.678 121.223 0.203 0.000 2.910 405 L HA 0.175 4.499 4.340 -0.027 0.000 0.252 405 L C 0.723 177.672 176.870 0.132 0.000 1.195 405 L CA -0.266 54.665 54.840 0.151 0.000 1.003 405 L CB -0.410 41.758 42.059 0.181 0.000 1.328 405 L HN 0.133 nan 8.230 nan 0.000 0.540 406 Q N -0.230 119.635 119.800 0.108 0.000 2.443 406 Q HA 0.487 4.811 4.340 -0.027 0.000 0.232 406 Q C 0.175 176.219 176.000 0.073 0.000 1.026 406 Q CA -0.133 55.720 55.803 0.083 0.000 0.924 406 Q CB 1.307 30.076 28.738 0.052 0.000 1.256 406 Q HN 0.065 nan 8.270 nan 0.000 0.519 407 G N -0.335 108.509 108.800 0.073 0.000 3.107 407 G HA2 0.573 4.517 3.960 -0.027 0.000 0.232 407 G HA3 0.573 4.517 3.960 -0.027 0.000 0.232 407 G C -1.244 173.694 174.900 0.064 0.000 1.339 407 G CA -0.738 44.408 45.100 0.078 0.000 1.033 407 G HN 0.839 nan 8.290 nan 0.000 0.567 408 A N -0.983 121.876 122.820 0.065 0.000 2.376 408 A HA 0.594 4.898 4.320 -0.027 0.000 0.298 408 A C 1.196 178.804 177.584 0.040 0.000 1.271 408 A CA 0.957 53.023 52.037 0.048 0.000 0.926 408 A CB -0.749 18.278 19.000 0.046 0.000 1.141 408 A HN 2.528 nan 8.150 nan 0.000 0.539 409 A N 1.358 124.197 122.820 0.031 0.000 2.832 409 A HA -0.105 4.199 4.320 -0.027 0.000 0.280 409 A C -0.064 177.537 177.584 0.028 0.000 1.464 409 A CA 1.324 53.375 52.037 0.024 0.000 0.804 409 A CB -2.215 16.796 19.000 0.018 0.000 1.020 409 A HN 1.963 nan 8.150 nan 0.000 0.563 410 L N -0.351 120.895 121.223 0.038 0.000 2.438 410 L HA 0.588 4.912 4.340 -0.027 0.000 0.270 410 L C -0.026 176.870 176.870 0.043 0.000 0.972 410 L CA -0.374 54.493 54.840 0.045 0.000 0.831 410 L CB 1.552 43.652 42.059 0.069 0.000 1.273 410 L HN 0.329 nan 8.230 nan 0.000 0.405 411 E N 2.705 122.922 120.200 0.028 0.000 2.390 411 E HA 0.246 4.580 4.350 -0.027 0.000 0.261 411 E C 0.763 177.384 176.600 0.035 0.000 1.076 411 E CA 0.378 56.789 56.400 0.018 0.000 0.905 411 E CB 1.225 30.919 29.700 -0.010 0.000 0.984 411 E HN 0.824 nan 8.360 nan 0.000 0.427 412 A N 3.692 126.544 122.820 0.053 0.000 1.892 412 A HA -0.264 4.040 4.320 -0.027 0.000 0.218 412 A C 1.836 179.437 177.584 0.028 0.000 1.188 412 A CA 1.754 53.869 52.037 0.130 0.000 0.631 412 A CB -0.267 18.901 19.000 0.280 0.000 0.822 412 A HN 0.579 nan 8.150 nan 0.000 0.447 413 K N -0.741 119.502 120.400 -0.261 0.000 2.057 413 K HA -0.164 4.140 4.320 -0.027 0.000 0.207 413 K C 2.009 178.602 176.600 -0.011 0.000 1.049 413 K CA 1.685 57.709 56.287 -0.439 0.000 0.931 413 K CB -0.159 32.029 32.500 -0.518 0.000 0.714 413 K HN 0.486 nan 8.250 nan 0.000 0.440 414 E N 0.377 120.578 120.200 0.002 0.000 2.072 414 E HA -0.132 4.201 4.350 -0.027 0.000 0.191 414 E C 1.912 178.564 176.600 0.086 0.000 0.985 414 E CA 0.784 57.212 56.400 0.046 0.000 0.801 414 E CB 0.007 29.724 29.700 0.028 0.000 0.750 414 E HN 0.105 nan 8.360 nan 0.000 0.452 415 R N 0.807 121.380 120.500 0.122 0.000 2.070 415 R HA -0.112 4.212 4.340 -0.027 0.000 0.233 415 R C 2.026 178.491 176.300 0.275 0.000 1.137 415 R CA 1.511 57.739 56.100 0.213 0.000 0.945 415 R CB -0.695 29.714 30.300 0.181 0.000 0.845 415 R HN 0.173 nan 8.270 nan 0.000 0.430 416 V N 1.612 121.666 119.914 0.234 0.000 2.407 416 V HA -0.195 3.909 4.120 -0.027 0.000 0.248 416 V C 2.670 178.731 176.094 -0.055 0.000 1.055 416 V CA 1.713 64.145 62.300 0.221 0.000 1.049 416 V CB -0.912 31.209 31.823 0.497 0.000 0.662 416 V HN 0.494 nan 8.190 nan 0.000 0.455 417 A N -0.001 122.712 122.820 -0.178 0.000 1.902 417 A HA -0.203 4.101 4.320 -0.027 0.000 0.217 417 A C 2.165 179.620 177.584 -0.214 0.000 1.181 417 A CA 2.133 53.883 52.037 -0.479 0.000 0.623 417 A CB -0.526 18.362 19.000 -0.187 0.000 0.818 417 A HN 0.466 nan 8.150 nan 0.000 0.443 418 L N -1.718 119.473 121.223 -0.053 0.000 2.027 418 L HA -0.001 4.323 4.340 -0.027 0.000 0.206 418 L C 2.118 178.929 176.870 -0.099 0.000 1.074 418 L CA 1.919 56.718 54.840 -0.068 0.000 0.745 418 L CB -0.745 41.290 42.059 -0.039 0.000 0.898 418 L HN 0.318 nan 8.230 nan 0.000 0.433 419 F N -0.363 119.566 119.950 -0.035 0.000 2.293 419 F HA -0.057 4.453 4.527 -0.028 0.000 0.300 419 F C 2.530 178.350 175.800 0.033 0.000 1.086 419 F CA 0.832 58.839 58.000 0.011 0.000 1.375 419 F CB -0.341 38.671 39.000 0.020 0.000 1.045 419 F HN 0.007 nan 8.300 nan 0.000 0.516 420 R N -0.170 120.380 120.500 0.083 0.000 2.092 420 R HA -0.126 4.198 4.340 -0.027 0.000 0.231 420 R C 2.185 178.579 176.300 0.157 0.000 1.119 420 R CA 0.916 57.049 56.100 0.055 0.000 0.970 420 R CB -1.045 29.115 30.300 -0.233 0.000 0.864 420 R HN 0.300 nan 8.270 nan 0.000 0.440 421 L N 0.701 121.927 121.223 0.006 0.000 2.027 421 L HA -0.016 4.308 4.340 -0.027 0.000 0.206 421 L C 2.226 179.087 176.870 -0.015 0.000 1.074 421 L CA 2.042 56.868 54.840 -0.024 0.000 0.745 421 L CB -0.847 41.154 42.059 -0.097 0.000 0.898 421 L HN 0.097 nan 8.230 nan 0.000 0.433 422 A N -1.023 121.769 122.820 -0.047 0.000 1.908 422 A HA -0.295 4.008 4.320 -0.027 0.000 0.218 422 A C 2.165 179.800 177.584 0.086 0.000 1.181 422 A CA 1.870 53.868 52.037 -0.065 0.000 0.627 422 A CB -1.558 17.339 19.000 -0.172 0.000 0.818 422 A HN 0.785 nan 8.150 nan 0.000 0.445 423 W N 0.897 122.200 121.300 0.005 0.000 2.381 423 W HA -0.151 4.493 4.660 -0.027 0.000 0.301 423 W C 1.383 177.955 176.519 0.088 0.000 1.205 423 W CA 1.705 59.089 57.345 0.065 0.000 1.285 423 W CB -0.190 29.317 29.460 0.078 0.000 1.133 423 W HN 0.361 nan 8.180 nan 0.000 0.521 424 D N -0.090 120.310 120.400 -0.001 0.000 2.264 424 D HA -0.159 4.464 4.640 -0.027 0.000 0.208 424 D C 2.001 178.290 176.300 -0.017 0.000 0.966 424 D CA 1.355 55.232 54.000 -0.205 0.000 0.864 424 D CB -0.326 40.475 40.800 0.002 0.000 0.933 424 D HN 0.242 nan 8.370 nan 0.000 0.499 425 M N -1.164 118.429 119.600 -0.011 0.000 2.541 425 M HA 0.022 4.486 4.480 -0.027 0.000 0.252 425 M C 1.391 177.763 176.300 0.121 0.000 1.125 425 M CA 0.951 56.269 55.300 0.030 0.000 1.091 425 M CB 0.508 32.965 32.600 -0.239 0.000 1.420 425 M HN 0.068 nan 8.290 nan 0.000 0.486 426 T N -4.113 110.456 114.554 0.024 0.000 3.254 426 T HA 0.252 4.586 4.350 -0.027 0.000 0.267 426 T C 1.259 175.934 174.700 -0.042 0.000 0.946 426 T CA -0.225 61.909 62.100 0.056 0.000 0.991 426 T CB -0.015 68.918 68.868 0.108 0.000 1.205 426 T HN 0.254 nan 8.240 nan 0.000 0.494 427 L N 2.493 123.608 121.223 -0.179 0.000 2.701 427 L HA 0.418 4.742 4.340 -0.027 0.000 0.238 427 L C 1.259 177.900 176.870 -0.382 0.000 1.106 427 L CA -0.151 54.584 54.840 -0.176 0.000 0.898 427 L CB 0.268 42.374 42.059 0.079 0.000 1.188 427 L HN 0.346 nan 8.230 nan 0.000 0.508 428 S N -0.171 114.987 115.700 -0.903 0.000 2.608 428 S HA 0.200 4.653 4.470 -0.027 0.000 0.261 428 S C 1.476 175.929 174.600 -0.246 0.000 1.314 428 S CA -0.006 57.709 58.200 -0.808 0.000 0.992 428 S CB 1.155 63.595 63.200 -1.267 0.000 0.935 428 S HN 0.185 nan 8.310 nan 0.000 0.564 429 G N 0.110 108.864 108.800 -0.076 0.000 2.442 429 G HA2 -0.181 3.763 3.960 -0.027 0.000 0.219 429 G HA3 -0.181 3.763 3.960 -0.027 0.000 0.219 429 G C 1.026 175.919 174.900 -0.012 0.000 1.141 429 G CA 0.846 45.943 45.100 -0.005 0.000 0.763 429 G HN 0.725 nan 8.290 nan 0.000 0.554 430 F N 2.273 122.139 119.950 -0.138 0.000 2.102 430 F HA 0.038 4.551 4.527 -0.025 0.000 0.298 430 F C 2.556 178.292 175.800 -0.107 0.000 1.105 430 F CA 1.850 59.778 58.000 -0.120 0.000 1.239 430 F CB -0.503 38.414 39.000 -0.137 0.000 0.991 430 F HN 0.101 nan 8.300 nan 0.000 0.474 431 G N -0.266 108.464 108.800 -0.117 0.000 2.418 431 G HA2 -0.215 3.729 3.960 -0.027 0.000 0.217 431 G HA3 -0.215 3.729 3.960 -0.027 0.000 0.217 431 G C 1.803 176.635 174.900 -0.113 0.000 1.158 431 G CA 0.824 45.839 45.100 -0.143 0.000 0.771 431 G HN 0.634 nan 8.290 nan 0.000 0.545 432 A N 0.717 123.482 122.820 -0.092 0.000 1.933 432 A HA -0.021 4.283 4.320 -0.027 0.000 0.218 432 A C 2.311 179.879 177.584 -0.026 0.000 1.175 432 A CA 1.845 53.865 52.037 -0.027 0.000 0.628 432 A CB -0.472 18.520 19.000 -0.013 0.000 0.814 432 A HN 0.381 nan 8.150 nan 0.000 0.444 433 R N -0.718 119.728 120.500 -0.090 0.000 2.105 433 R HA -0.186 4.138 4.340 -0.027 0.000 0.239 433 R C 2.065 178.321 176.300 -0.073 0.000 1.135 433 R CA 1.645 57.699 56.100 -0.077 0.000 0.967 433 R CB -0.295 29.926 30.300 -0.132 0.000 0.861 433 R HN 0.495 nan 8.270 nan 0.000 0.442 434 Q N 0.549 120.236 119.800 -0.188 0.000 2.197 434 Q HA -0.230 4.094 4.340 -0.027 0.000 0.207 434 Q C 1.811 177.817 176.000 0.010 0.000 0.984 434 Q CA 1.691 57.407 55.803 -0.144 0.000 0.869 434 Q CB -0.161 28.475 28.738 -0.169 0.000 0.906 434 Q HN 0.588 nan 8.270 nan 0.000 0.426 435 E N 0.266 120.550 120.200 0.139 0.000 2.047 435 E HA -0.176 4.158 4.350 -0.027 0.000 0.191 435 E C 2.050 178.724 176.600 0.123 0.000 0.987 435 E CA 0.632 57.169 56.400 0.229 0.000 0.799 435 E CB -0.010 29.807 29.700 0.194 0.000 0.752 435 E HN 0.193 nan 8.360 nan 0.000 0.449 436 L N 0.549 121.848 121.223 0.126 0.000 2.083 436 L HA -0.188 4.136 4.340 -0.027 0.000 0.209 436 L C 2.307 179.304 176.870 0.211 0.000 1.083 436 L CA 1.764 56.712 54.840 0.180 0.000 0.752 436 L CB -0.762 41.398 42.059 0.168 0.000 0.899 436 L HN 0.268 nan 8.230 nan 0.000 0.433 437 Y N 0.357 120.685 120.300 0.047 0.000 2.128 437 Y HA -0.249 4.285 4.550 -0.027 0.000 0.284 437 Y C 2.432 178.416 175.900 0.139 0.000 1.154 437 Y CA 2.102 60.239 58.100 0.061 0.000 1.149 437 Y CB -0.103 38.309 38.460 -0.081 0.000 0.976 437 Y HN 0.255 nan 8.280 nan 0.000 0.505 438 E N 0.414 120.623 120.200 0.015 0.000 2.110 438 E HA -0.191 4.143 4.350 -0.027 0.000 0.193 438 E C 2.256 178.812 176.600 -0.072 0.000 0.988 438 E CA 1.288 57.670 56.400 -0.031 0.000 0.804 438 E CB -0.312 29.178 29.700 -0.350 0.000 0.745 438 E HN 0.576 nan 8.360 nan 0.000 0.458 439 R N -0.896 119.526 120.500 -0.130 0.000 2.115 439 R HA -0.047 4.277 4.340 -0.027 0.000 0.230 439 R C 1.437 177.383 176.300 -0.590 0.000 1.111 439 R CA 1.064 56.943 56.100 -0.368 0.000 0.976 439 R CB -0.032 29.997 30.300 -0.453 0.000 0.870 439 R HN 0.139 nan 8.270 nan 0.000 0.445 440 F N -1.766 118.101 119.950 -0.138 0.000 2.784 440 F HA 0.113 4.628 4.527 -0.019 0.000 0.323 440 F C 1.361 177.016 175.800 -0.242 0.000 1.085 440 F CA -0.961 56.941 58.000 -0.163 0.000 1.196 440 F CB -0.034 38.916 39.000 -0.084 0.000 1.053 440 F HN -0.096 nan 8.300 nan 0.000 0.578 441 F N -0.553 119.247 119.950 -0.251 0.000 2.154 441 F HA -0.216 4.294 4.527 -0.028 0.000 0.301 441 F C 1.749 177.466 175.800 -0.138 0.000 1.087 441 F CA 1.563 59.327 58.000 -0.392 0.000 1.274 441 F CB -1.412 36.917 39.000 -1.119 0.000 1.009 441 F HN 0.024 nan 8.300 nan 0.000 0.485 442 F N 0.904 120.128 119.950 -1.211 0.000 2.789 442 F HA 0.413 4.923 4.527 -0.029 0.000 0.300 442 F C 1.172 176.787 175.800 -0.309 0.000 1.132 442 F CA 0.363 57.934 58.000 -0.715 0.000 1.404 442 F CB 0.141 38.599 39.000 -0.903 0.000 1.114 442 F HN 0.347 nan 8.300 nan 0.000 0.584 443 G N 0.281 109.072 108.800 -0.015 0.000 2.351 443 G HA2 -0.067 3.877 3.960 -0.027 0.000 0.353 443 G HA3 -0.067 3.877 3.960 -0.027 0.000 0.353 443 G C -2.049 172.917 174.900 0.110 0.000 1.358 443 G CA -0.968 44.166 45.100 0.058 0.000 0.995 443 G HN -0.078 nan 8.290 nan 0.000 0.611 444 D N 0.551 121.051 120.400 0.166 0.000 2.343 444 D HA 0.480 5.103 4.640 -0.027 0.000 0.255 444 D C -0.797 175.542 176.300 0.064 0.000 1.187 444 D CA -1.903 52.241 54.000 0.239 0.000 0.875 444 D CB 1.553 42.483 40.800 0.216 0.000 1.136 444 D HN -0.000 nan 8.370 nan 0.000 0.469 445 P HA -0.195 nan 4.420 nan 0.000 0.217 445 P C 1.497 178.788 177.300 -0.015 0.000 1.151 445 P CA 0.663 63.722 63.100 -0.069 0.000 0.849 445 P CB 0.294 31.844 31.700 -0.250 0.000 0.787 446 V N -0.421 119.474 119.914 -0.030 0.000 2.287 446 V HA -0.255 3.849 4.120 -0.027 0.000 0.248 446 V C 2.400 178.522 176.094 0.047 0.000 1.053 446 V CA 1.945 64.235 62.300 -0.016 0.000 1.027 446 V CB -0.871 30.949 31.823 -0.005 0.000 0.646 446 V HN 0.087 nan 8.190 nan 0.000 0.447 447 R N -1.212 119.322 120.500 0.057 0.000 2.161 447 R HA 0.088 4.412 4.340 -0.027 0.000 0.213 447 R C 2.298 178.635 176.300 0.062 0.000 1.055 447 R CA 0.931 57.066 56.100 0.059 0.000 0.996 447 R CB -0.216 30.114 30.300 0.051 0.000 0.901 447 R HN 0.445 nan 8.270 nan 0.000 0.456 448 M N -0.883 118.756 119.600 0.065 0.000 2.175 448 M HA -0.168 4.296 4.480 -0.027 0.000 0.264 448 M C 1.397 177.716 176.300 0.031 0.000 1.063 448 M CA 1.646 56.955 55.300 0.015 0.000 1.119 448 M CB -0.145 32.444 32.600 -0.018 0.000 1.377 448 M HN 0.113 nan 8.290 nan 0.000 0.415 449 Y N 0.585 120.843 120.300 -0.069 0.000 2.263 449 Y HA -0.175 4.364 4.550 -0.020 0.000 0.292 449 Y C 2.487 178.388 175.900 0.002 0.000 1.130 449 Y CA 1.322 59.391 58.100 -0.053 0.000 1.179 449 Y CB -0.474 37.947 38.460 -0.066 0.000 0.998 449 Y HN 0.282 nan 8.280 nan 0.000 0.532 450 Q N -1.150 118.741 119.800 0.152 0.000 2.119 450 Q HA -0.146 4.178 4.340 -0.027 0.000 0.201 450 Q C 2.097 178.180 176.000 0.139 0.000 0.972 450 Q CA 1.874 57.754 55.803 0.129 0.000 0.847 450 Q CB -0.227 28.560 28.738 0.082 0.000 0.903 450 Q HN 0.375 nan 8.270 nan 0.000 0.433 451 T N 1.366 115.965 114.554 0.075 0.000 2.777 451 T HA -0.134 4.200 4.350 -0.027 0.000 0.266 451 T C 1.703 176.417 174.700 0.023 0.000 1.040 451 T CA 0.941 63.067 62.100 0.044 0.000 1.141 451 T CB -0.230 68.641 68.868 0.004 0.000 0.868 451 T HN 0.136 nan 8.240 nan 0.000 0.444 452 L N 0.623 121.830 121.223 -0.028 0.000 2.046 452 L HA -0.059 4.265 4.340 -0.027 0.000 0.208 452 L C 2.114 178.989 176.870 0.007 0.000 1.077 452 L CA 1.732 56.529 54.840 -0.072 0.000 0.747 452 L CB -1.022 40.893 42.059 -0.240 0.000 0.896 452 L HN 0.342 nan 8.230 nan 0.000 0.432 453 Y N 0.657 120.929 120.300 -0.046 0.000 2.128 453 Y HA -0.301 4.233 4.550 -0.027 0.000 0.284 453 Y C 2.229 178.159 175.900 0.050 0.000 1.154 453 Y CA 2.419 60.520 58.100 0.002 0.000 1.149 453 Y CB -0.563 37.902 38.460 0.009 0.000 0.976 453 Y HN 0.419 nan 8.280 nan 0.000 0.505 454 N N -0.502 118.196 118.700 -0.005 0.000 2.270 454 N HA -0.114 4.610 4.740 -0.027 0.000 0.181 454 N C 1.764 177.227 175.510 -0.078 0.000 1.016 454 N CA 1.636 54.639 53.050 -0.078 0.000 0.870 454 N CB -0.103 38.431 38.487 0.078 0.000 0.979 454 N HN 0.439 nan 8.380 nan 0.000 0.431 455 V N -2.574 117.325 119.914 -0.024 0.000 2.878 455 V HA 0.081 4.185 4.120 -0.027 0.000 0.250 455 V C 0.576 176.673 176.094 0.005 0.000 1.075 455 V CA 0.216 62.510 62.300 -0.010 0.000 1.096 455 V CB -0.948 30.878 31.823 0.006 0.000 0.724 455 V HN 0.102 nan 8.190 nan 0.000 0.467 456 Y N 3.240 123.469 120.300 -0.119 0.000 2.511 456 Y HA 0.326 4.863 4.550 -0.022 0.000 0.332 456 Y C 0.704 176.557 175.900 -0.078 0.000 1.177 456 Y CA -0.323 57.724 58.100 -0.088 0.000 1.422 456 Y CB 0.356 38.765 38.460 -0.085 0.000 1.271 456 Y HN 0.338 nan 8.280 nan 0.000 0.550 457 N N 4.741 123.178 118.700 -0.440 0.000 2.415 457 N HA 0.065 4.789 4.740 -0.027 0.000 0.250 457 N C -0.206 175.235 175.510 -0.115 0.000 1.127 457 N CA 0.152 53.041 53.050 -0.268 0.000 0.945 457 N CB 0.352 38.661 38.487 -0.296 0.000 1.196 457 N HN 0.640 nan 8.380 nan 0.000 0.499 458 K N 1.712 122.143 120.400 0.052 0.000 2.393 458 K HA 0.077 4.381 4.320 -0.027 0.000 0.193 458 K C 0.907 177.561 176.600 0.090 0.000 1.026 458 K CA 0.070 56.507 56.287 0.249 0.000 1.064 458 K CB 0.544 33.150 32.500 0.177 0.000 0.833 458 K HN 0.407 nan 8.250 nan 0.000 0.521 459 E N 0.813 120.976 120.200 -0.061 0.000 2.085 459 E HA -0.148 4.185 4.350 -0.027 0.000 0.194 459 E C -0.950 175.529 176.600 -0.202 0.000 0.994 459 E CA 1.364 57.704 56.400 -0.100 0.000 0.801 459 E CB -1.482 28.164 29.700 -0.090 0.000 0.743 459 E HN 0.230 nan 8.360 nan 0.000 0.453 460 P HA -0.150 nan 4.420 nan 0.000 0.216 460 P C 1.150 178.157 177.300 -0.489 0.000 1.150 460 P CA 1.275 64.064 63.100 -0.520 0.000 0.837 460 P CB -0.217 31.027 31.700 -0.761 0.000 0.786 461 Y N -0.123 120.176 120.300 -0.001 0.000 2.263 461 Y HA -0.039 4.497 4.550 -0.023 0.000 0.292 461 Y C 2.167 178.045 175.900 -0.037 0.000 1.130 461 Y CA 0.877 58.975 58.100 -0.004 0.000 1.179 461 Y CB -1.222 37.249 38.460 0.018 0.000 0.998 461 Y HN -0.097 nan 8.280 nan 0.000 0.532 462 K N 0.484 120.901 120.400 0.028 0.000 2.097 462 K HA -0.154 4.150 4.320 -0.027 0.000 0.205 462 K C 1.795 178.297 176.600 -0.162 0.000 1.050 462 K CA 1.582 57.809 56.287 -0.100 0.000 0.938 462 K CB -0.188 32.258 32.500 -0.090 0.000 0.718 462 K HN 0.458 nan 8.250 nan 0.000 0.442 463 E N 0.592 120.762 120.200 -0.050 0.000 2.110 463 E HA -0.185 4.148 4.350 -0.027 0.000 0.193 463 E C 2.120 178.754 176.600 0.056 0.000 0.988 463 E CA 0.773 57.195 56.400 0.038 0.000 0.804 463 E CB -0.025 29.681 29.700 0.009 0.000 0.745 463 E HN 0.202 nan 8.360 nan 0.000 0.458 464 R N 0.724 121.240 120.500 0.027 0.000 2.115 464 R HA -0.121 4.203 4.340 -0.027 0.000 0.230 464 R C 2.068 178.436 176.300 0.114 0.000 1.111 464 R CA 0.907 57.050 56.100 0.072 0.000 0.976 464 R CB 0.063 30.402 30.300 0.064 0.000 0.870 464 R HN 0.104 nan 8.270 nan 0.000 0.445 465 I N 0.200 120.803 120.570 0.056 0.000 2.286 465 I HA -0.185 3.969 4.170 -0.027 0.000 0.245 465 I C 1.862 178.074 176.117 0.158 0.000 1.104 465 I CA 1.520 62.863 61.300 0.071 0.000 1.397 465 I CB -1.399 36.581 38.000 -0.034 0.000 1.072 465 I HN 0.312 nan 8.210 nan 0.000 0.417 466 H N 0.572 119.707 119.070 0.108 0.000 2.387 466 H HA -0.098 4.443 4.556 -0.026 0.000 0.299 466 H C 2.280 177.664 175.328 0.093 0.000 1.090 466 H CA 1.202 57.305 56.048 0.090 0.000 1.332 466 H CB 0.240 30.038 29.762 0.059 0.000 1.386 466 H HN 0.340 nan 8.280 nan 0.000 0.516 467 A N 0.608 123.562 122.820 0.223 0.000 1.902 467 A HA -0.191 4.113 4.320 -0.027 0.000 0.217 467 A C 2.081 179.750 177.584 0.142 0.000 1.181 467 A CA 1.238 53.362 52.037 0.146 0.000 0.623 467 A CB -0.834 18.238 19.000 0.121 0.000 0.818 467 A HN 0.456 nan 8.150 nan 0.000 0.443 468 F N 0.328 120.315 119.950 0.062 0.000 2.234 468 F HA -0.039 4.474 4.527 -0.024 0.000 0.299 468 F C 1.735 177.567 175.800 0.053 0.000 1.087 468 F CA 1.328 59.356 58.000 0.048 0.000 1.340 468 F CB -0.044 38.981 39.000 0.041 0.000 1.031 468 F HN 0.109 nan 8.300 nan 0.000 0.500 469 L N -0.239 121.121 121.223 0.227 0.000 2.552 469 L HA -0.105 4.219 4.340 -0.027 0.000 0.227 469 L C 2.093 179.001 176.870 0.063 0.000 1.146 469 L CA 0.509 55.444 54.840 0.158 0.000 0.858 469 L CB -0.534 41.652 42.059 0.212 0.000 0.969 469 L HN 0.057 nan 8.230 nan 0.000 0.451 470 K N 0.286 120.703 120.400 0.029 0.000 2.063 470 K HA -0.250 4.054 4.320 -0.027 0.000 0.208 470 K C 1.951 178.530 176.600 -0.034 0.000 1.048 470 K CA 1.494 57.784 56.287 0.005 0.000 0.928 470 K CB 0.002 32.498 32.500 -0.006 0.000 0.713 470 K HN 0.087 nan 8.250 nan 0.000 0.442 471 E N 0.721 120.861 120.200 -0.100 0.000 2.153 471 E HA -0.106 4.228 4.350 -0.027 0.000 0.194 471 E C 1.740 178.283 176.600 -0.094 0.000 0.988 471 E CA 1.271 57.597 56.400 -0.123 0.000 0.811 471 E CB 0.040 29.612 29.700 -0.214 0.000 0.746 471 E HN 0.103 nan 8.360 nan 0.000 0.466 472 S N -0.094 115.572 115.700 -0.057 0.000 2.355 472 S HA -0.065 4.389 4.470 -0.027 0.000 0.222 472 S C 1.554 176.141 174.600 -0.021 0.000 1.031 472 S CA 0.792 58.976 58.200 -0.026 0.000 0.993 472 S CB -0.134 63.096 63.200 0.050 0.000 0.859 472 S HN 0.252 nan 8.310 nan 0.000 0.453 473 L N 1.660 122.920 121.223 0.062 0.000 2.376 473 L HA 0.105 4.429 4.340 -0.027 0.000 0.219 473 L C 2.131 179.067 176.870 0.111 0.000 1.133 473 L CA 1.231 56.178 54.840 0.177 0.000 0.816 473 L CB -1.042 41.117 42.059 0.168 0.000 0.933 473 L HN 0.328 nan 8.230 nan 0.000 0.449 474 K N 0.614 121.011 120.400 -0.005 0.000 2.362 474 K HA -0.092 4.212 4.320 -0.027 0.000 0.200 474 K C 1.907 178.450 176.600 -0.096 0.000 1.046 474 K CA 0.779 57.049 56.287 -0.027 0.000 0.952 474 K CB 0.229 32.702 32.500 -0.045 0.000 0.753 474 K HN 0.302 nan 8.250 nan 0.000 0.466 475 V N -1.490 118.274 119.914 -0.250 0.000 3.078 475 V HA -0.101 4.003 4.120 -0.027 0.000 0.265 475 V C 1.251 177.098 176.094 -0.412 0.000 1.122 475 V CA 1.158 63.232 62.300 -0.378 0.000 1.141 475 V CB -0.771 30.724 31.823 -0.546 0.000 0.735 475 V HN 0.099 nan 8.190 nan 0.000 0.498 476 F N 0.674 120.622 119.950 -0.005 0.000 2.776 476 F HA 0.408 4.919 4.527 -0.027 0.000 0.300 476 F C 1.500 177.297 175.800 -0.005 0.000 1.116 476 F CA -0.834 57.164 58.000 -0.003 0.000 1.375 476 F CB -0.261 38.737 39.000 -0.002 0.000 1.109 476 F HN 0.238 nan 8.300 nan 0.000 0.585 477 E N 0.000 120.266 120.200 0.110 0.000 2.725 477 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 477 E CA 0.000 56.441 56.400 0.068 0.000 0.976 477 E CB 0.000 29.720 29.700 0.034 0.000 0.812 477 E HN 0.000 nan 8.360 nan 0.000 0.440