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 2yyg_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 AXXXXXXPDP YIPVGVVKQT EKGIVVRGAR MTATFPLADE VLIFPSTLLQ DATA SEQUENCE AGSEKYALAF ALPTSTPGLH FVCREALVGG DSPFDHPLSS RVEEMDCLVI DATA SEQUENCE FDDVLVPWER VFILGNVELC NNAYAATGAL 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 KERIRAFLKE 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 0.000 177.706 177.584 0.203 0.000 1.274 2 A CA 0.000 52.094 52.037 0.095 0.000 0.836 2 A CB 0.000 19.011 19.000 0.017 0.000 0.831 3 R N 0.863 121.464 120.500 0.169 0.000 2.560 3 R HA 0.682 5.010 4.340 -0.021 0.000 0.270 3 R C 0.661 177.126 176.300 0.276 0.000 1.074 3 R CA 0.609 56.749 56.100 0.067 0.000 1.140 3 R CB 0.781 30.924 30.300 -0.262 0.000 1.073 3 R HN 0.953 nan 8.270 nan 0.000 0.527 4 T N -0.671 113.956 114.554 0.122 0.000 2.936 4 T HA 0.344 4.682 4.350 -0.021 0.000 0.282 4 T C 1.264 176.059 174.700 0.158 0.000 1.003 4 T CA -0.443 61.760 62.100 0.171 0.000 1.005 4 T CB 1.622 70.467 68.868 -0.038 0.000 1.097 4 T HN 0.602 nan 8.240 nan 0.000 0.532 5 G N -0.014 108.922 108.800 0.226 0.000 2.418 5 G HA2 0.032 3.979 3.960 -0.021 0.000 0.217 5 G HA3 0.032 3.979 3.960 -0.021 0.000 0.217 5 G C 1.735 176.749 174.900 0.190 0.000 1.158 5 G CA 0.725 45.979 45.100 0.256 0.000 0.771 5 G HN 1.073 nan 8.290 nan 0.000 0.545 6 A N 1.097 123.976 122.820 0.099 0.000 1.908 6 A HA -0.076 4.231 4.320 -0.021 0.000 0.218 6 A C 2.165 179.760 177.584 0.018 0.000 1.181 6 A CA 1.999 54.064 52.037 0.046 0.000 0.627 6 A CB -0.427 18.582 19.000 0.014 0.000 0.818 6 A HN 0.480 nan 8.150 nan 0.000 0.445 7 E N -1.724 118.481 120.200 0.008 0.000 2.110 7 E HA -0.210 4.127 4.350 -0.021 0.000 0.193 7 E C 1.896 178.483 176.600 -0.023 0.000 0.988 7 E CA 1.441 57.825 56.400 -0.026 0.000 0.804 7 E CB -0.347 29.323 29.700 -0.050 0.000 0.745 7 E HN 0.818 nan 8.360 nan 0.000 0.458 8 Y N 1.616 121.842 120.300 -0.123 0.000 2.114 8 Y HA -0.201 4.336 4.550 -0.021 0.000 0.284 8 Y C 1.946 177.824 175.900 -0.038 0.000 1.143 8 Y CA 1.384 59.417 58.100 -0.111 0.000 1.135 8 Y CB -0.315 38.100 38.460 -0.075 0.000 0.980 8 Y HN -0.084 nan 8.280 nan 0.000 0.499 9 I N 0.271 120.725 120.570 -0.193 0.000 2.163 9 I HA -0.285 3.872 4.170 -0.021 0.000 0.243 9 I C 2.429 178.415 176.117 -0.219 0.000 1.085 9 I CA 1.893 63.035 61.300 -0.263 0.000 1.347 9 I CB -0.463 37.503 38.000 -0.057 0.000 1.044 9 I HN 0.249 nan 8.210 nan 0.000 0.408 10 E N 1.492 121.613 120.200 -0.132 0.000 2.051 10 E HA -0.220 4.118 4.350 -0.021 0.000 0.192 10 E C 2.112 178.637 176.600 -0.125 0.000 0.991 10 E CA 1.842 58.180 56.400 -0.103 0.000 0.799 10 E CB -0.232 29.429 29.700 -0.066 0.000 0.748 10 E HN 0.415 nan 8.360 nan 0.000 0.449 11 A N 0.116 122.851 122.820 -0.142 0.000 1.902 11 A HA -0.140 4.167 4.320 -0.021 0.000 0.217 11 A C 2.213 179.696 177.584 -0.167 0.000 1.181 11 A CA 1.499 53.459 52.037 -0.127 0.000 0.623 11 A CB -0.752 18.187 19.000 -0.101 0.000 0.818 11 A HN 0.357 nan 8.150 nan 0.000 0.443 12 L N -0.417 120.639 121.223 -0.278 0.000 2.056 12 L HA -0.089 4.238 4.340 -0.021 0.000 0.207 12 L C 2.392 179.138 176.870 -0.206 0.000 1.078 12 L CA 2.190 56.855 54.840 -0.292 0.000 0.749 12 L CB -0.395 41.388 42.059 -0.460 0.000 0.901 12 L HN 0.428 nan 8.230 nan 0.000 0.433 13 K N -1.624 118.668 120.400 -0.180 0.000 2.057 13 K HA -0.142 4.165 4.320 -0.021 0.000 0.206 13 K C 1.902 178.442 176.600 -0.099 0.000 1.050 13 K CA 1.712 57.924 56.287 -0.125 0.000 0.935 13 K CB -0.022 32.417 32.500 -0.102 0.000 0.715 13 K HN 0.298 nan 8.250 nan 0.000 0.439 14 T N 0.413 114.912 114.554 -0.093 0.000 2.701 14 T HA -0.041 4.296 4.350 -0.021 0.000 0.263 14 T C 0.679 175.340 174.700 -0.065 0.000 1.040 14 T CA 1.105 63.164 62.100 -0.068 0.000 1.147 14 T CB 0.019 68.853 68.868 -0.057 0.000 0.865 14 T HN 0.153 nan 8.240 nan 0.000 0.426 15 R N 1.652 122.106 120.500 -0.075 0.000 2.651 15 R HA 0.246 4.573 4.340 -0.021 0.000 0.282 15 R C -2.844 173.399 176.300 -0.095 0.000 1.565 15 R CA -1.576 54.484 56.100 -0.066 0.000 1.661 15 R CB 1.444 31.721 30.300 -0.037 0.000 1.189 15 R HN 0.308 nan 8.270 nan 0.000 0.621 16 P HA 0.133 nan 4.420 nan 0.000 0.271 16 P C -2.530 174.676 177.300 -0.156 0.000 1.216 16 P CA -1.295 61.707 63.100 -0.162 0.000 0.776 16 P CB 0.505 32.104 31.700 -0.168 0.000 0.881 17 P HA 0.071 nan 4.420 nan 0.000 0.269 17 P C -0.047 177.188 177.300 -0.108 0.000 1.217 17 P CA 0.175 63.159 63.100 -0.193 0.000 0.783 17 P CB 0.029 31.479 31.700 -0.417 0.000 0.898 18 N N 1.178 119.919 118.700 0.068 0.000 3.103 18 N HA 0.081 4.808 4.740 -0.021 0.000 0.305 18 N C -0.358 175.289 175.510 0.228 0.000 1.232 18 N CA -0.257 52.858 53.050 0.108 0.000 1.190 18 N CB -0.477 38.081 38.487 0.118 0.000 1.461 18 N HN 0.267 nan 8.380 nan 0.000 0.538 19 L N 0.994 122.208 121.223 -0.014 0.000 2.349 19 L HA 0.311 4.638 4.340 -0.021 0.000 0.275 19 L C -0.462 176.384 176.870 -0.039 0.000 1.115 19 L CA -0.373 54.471 54.840 0.007 0.000 0.820 19 L CB 0.523 42.392 42.059 -0.316 0.000 1.135 19 L HN 0.279 nan 8.230 nan 0.000 0.445 20 W N 3.003 124.377 121.300 0.123 0.000 2.683 20 W HA 0.364 5.011 4.660 -0.022 0.000 0.329 20 W C -0.854 175.792 176.519 0.211 0.000 1.037 20 W CA -0.423 57.004 57.345 0.136 0.000 1.232 20 W CB 1.129 30.642 29.460 0.089 0.000 1.390 20 W HN 0.171 nan 8.180 nan 0.000 0.465 21 Y N 3.915 124.383 120.300 0.280 0.000 2.332 21 Y HA 0.318 4.855 4.550 -0.022 0.000 0.326 21 Y C 0.284 176.310 175.900 0.210 0.000 0.978 21 Y CA -1.729 56.511 58.100 0.233 0.000 1.205 21 Y CB 0.912 39.488 38.460 0.193 0.000 1.131 21 Y HN 0.552 nan 8.280 nan 0.000 0.462 22 K N 4.857 125.064 120.400 -0.321 0.000 3.653 22 K HA -0.225 4.082 4.320 -0.021 0.000 0.275 22 K C 0.901 177.521 176.600 0.033 0.000 0.962 22 K CA 0.966 57.132 56.287 -0.201 0.000 0.773 22 K CB -1.492 30.829 32.500 -0.298 0.000 1.463 22 K HN 1.296 nan 8.250 nan 0.000 0.450 23 G N -0.103 108.773 108.800 0.126 0.000 2.189 23 G HA2 -0.336 3.611 3.960 -0.021 0.000 0.267 23 G HA3 -0.336 3.611 3.960 -0.021 0.000 0.267 23 G C -0.158 174.971 174.900 0.382 0.000 0.975 23 G CA 0.996 46.226 45.100 0.217 0.000 0.644 23 G HN 0.548 nan 8.290 nan 0.000 0.537 24 E N -0.186 120.223 120.200 0.348 0.000 2.288 24 E HA 0.456 4.793 4.350 -0.021 0.000 0.268 24 E C -0.249 176.333 176.600 -0.031 0.000 0.885 24 E CA -0.966 55.548 56.400 0.189 0.000 0.767 24 E CB 1.567 31.357 29.700 0.150 0.000 1.220 24 E HN 0.230 nan 8.360 nan 0.000 0.427 25 K N 1.024 121.166 120.400 -0.431 0.000 2.270 25 K HA 0.246 4.553 4.320 -0.021 0.000 0.276 25 K C -0.560 175.883 176.600 -0.261 0.000 1.023 25 K CA -0.351 55.521 56.287 -0.690 0.000 0.955 25 K CB 1.008 33.038 32.500 -0.783 0.000 0.975 25 K HN 0.161 nan 8.250 nan 0.000 0.471 26 V N 4.351 124.124 119.914 -0.235 0.000 2.348 26 V HA 0.015 4.122 4.120 -0.021 0.000 0.270 26 V C 0.996 177.009 176.094 -0.136 0.000 1.037 26 V CA -0.173 62.065 62.300 -0.102 0.000 0.872 26 V CB 0.964 32.653 31.823 -0.223 0.000 1.002 26 V HN 0.757 nan 8.190 nan 0.000 0.464 27 E N 2.584 122.749 120.200 -0.059 0.000 2.112 27 E HA -0.033 4.304 4.350 -0.021 0.000 0.190 27 E C 0.403 176.962 176.600 -0.069 0.000 0.979 27 E CA 0.822 57.177 56.400 -0.075 0.000 0.814 27 E CB 0.289 29.960 29.700 -0.048 0.000 0.762 27 E HN 0.783 nan 8.360 nan 0.000 0.460 28 D N -0.271 120.113 120.400 -0.025 0.000 2.364 28 D HA 0.103 4.730 4.640 -0.021 0.000 0.251 28 D C -2.010 174.293 176.300 0.005 0.000 1.282 28 D CA -1.872 52.107 54.000 -0.035 0.000 0.927 28 D CB 1.325 42.113 40.800 -0.020 0.000 1.267 28 D HN -0.223 nan 8.370 nan 0.000 0.531 29 P HA -0.166 nan 4.420 nan 0.000 0.221 29 P C 1.248 178.579 177.300 0.051 0.000 1.145 29 P CA 1.098 64.157 63.100 -0.069 0.000 0.795 29 P CB -0.043 31.439 31.700 -0.363 0.000 0.775 30 T N -3.169 111.376 114.554 -0.015 0.000 3.007 30 T HA -0.059 4.278 4.350 -0.021 0.000 0.270 30 T C 1.507 176.231 174.700 0.041 0.000 1.107 30 T CA 1.809 63.909 62.100 0.001 0.000 1.118 30 T CB -1.225 67.612 68.868 -0.053 0.000 0.889 30 T HN 0.287 nan 8.240 nan 0.000 0.506 31 T N -2.881 111.709 114.554 0.061 0.000 2.975 31 T HA 0.239 4.576 4.350 -0.021 0.000 0.261 31 T C 0.384 175.132 174.700 0.080 0.000 0.984 31 T CA -0.494 61.637 62.100 0.052 0.000 0.911 31 T CB -0.646 68.232 68.868 0.017 0.000 1.127 31 T HN 0.606 nan 8.240 nan 0.000 0.514 32 H N 4.201 123.303 119.070 0.053 0.000 2.886 32 H HA 0.203 4.747 4.556 -0.021 0.000 0.329 32 H C -1.166 174.163 175.328 0.003 0.000 1.044 32 H CA -1.237 54.850 56.048 0.065 0.000 1.456 32 H CB 1.255 31.143 29.762 0.210 0.000 1.464 32 H HN -0.046 nan 8.280 nan 0.000 0.573 33 P HA -0.195 nan 4.420 nan 0.000 0.219 33 P C 1.111 178.366 177.300 -0.075 0.000 1.146 33 P CA 0.946 64.016 63.100 -0.050 0.000 0.808 33 P CB 0.305 31.931 31.700 -0.124 0.000 0.779 34 V N -2.009 117.864 119.914 -0.067 0.000 2.788 34 V HA -0.067 4.040 4.120 -0.021 0.000 0.251 34 V C 1.893 177.513 176.094 -0.791 0.000 1.068 34 V CA 1.508 63.433 62.300 -0.625 0.000 1.090 34 V CB -1.024 30.015 31.823 -1.306 0.000 0.710 34 V HN -0.035 nan 8.190 nan 0.000 0.467 35 F N -0.109 119.817 119.950 -0.040 0.000 2.752 35 F HA 0.205 4.719 4.527 -0.021 0.000 0.310 35 F C 2.241 178.044 175.800 0.004 0.000 1.097 35 F CA -0.109 57.867 58.000 -0.041 0.000 1.238 35 F CB -0.357 38.586 39.000 -0.096 0.000 1.061 35 F HN 0.006 nan 8.300 nan 0.000 0.591 36 R N 0.835 121.431 120.500 0.161 0.000 2.159 36 R HA -0.054 4.274 4.340 -0.021 0.000 0.237 36 R C 2.168 178.514 176.300 0.077 0.000 1.131 36 R CA 1.557 57.721 56.100 0.107 0.000 0.982 36 R CB -1.405 28.936 30.300 0.069 0.000 0.868 36 R HN 0.275 nan 8.270 nan 0.000 0.453 37 G N 1.811 110.637 108.800 0.043 0.000 2.453 37 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.215 37 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.215 37 G C 1.338 176.263 174.900 0.041 0.000 1.201 37 G CA 0.757 45.867 45.100 0.016 0.000 0.784 37 G HN 0.290 nan 8.290 nan 0.000 0.545 38 I N 0.666 121.285 120.570 0.082 0.000 2.394 38 I HA -0.072 4.085 4.170 -0.021 0.000 0.251 38 I C 2.721 178.959 176.117 0.202 0.000 1.136 38 I CA 0.703 62.079 61.300 0.127 0.000 1.425 38 I CB -0.074 38.058 38.000 0.220 0.000 1.079 38 I HN 0.041 nan 8.210 nan 0.000 0.425 39 V N 1.132 121.186 119.914 0.233 0.000 2.295 39 V HA -0.296 3.811 4.120 -0.021 0.000 0.246 39 V C 2.706 178.961 176.094 0.268 0.000 1.049 39 V CA 2.332 64.819 62.300 0.311 0.000 1.024 39 V CB -0.908 31.029 31.823 0.189 0.000 0.648 39 V HN 0.474 nan 8.190 nan 0.000 0.447 40 R N -0.332 120.256 120.500 0.146 0.000 2.096 40 R HA -0.163 4.164 4.340 -0.021 0.000 0.235 40 R C 2.268 178.597 176.300 0.049 0.000 1.127 40 R CA 2.026 58.185 56.100 0.098 0.000 0.968 40 R CB -0.414 29.919 30.300 0.055 0.000 0.861 40 R HN 0.518 nan 8.270 nan 0.000 0.440 41 T N 0.953 115.513 114.554 0.010 0.000 2.777 41 T HA -0.150 4.187 4.350 -0.021 0.000 0.266 41 T C 1.560 176.156 174.700 -0.173 0.000 1.040 41 T CA 1.505 63.553 62.100 -0.086 0.000 1.141 41 T CB -0.144 68.658 68.868 -0.111 0.000 0.868 41 T HN 0.190 nan 8.240 nan 0.000 0.444 42 M N 1.774 121.293 119.600 -0.136 0.000 2.175 42 M HA 0.168 4.635 4.480 -0.021 0.000 0.264 42 M C 2.267 178.402 176.300 -0.274 0.000 1.063 42 M CA 1.237 56.341 55.300 -0.327 0.000 1.119 42 M CB -0.782 31.681 32.600 -0.228 0.000 1.377 42 M HN 0.186 nan 8.290 nan 0.000 0.415 43 A N -0.223 122.616 122.820 0.032 0.000 1.902 43 A HA 0.035 4.342 4.320 -0.021 0.000 0.217 43 A C 2.364 180.002 177.584 0.089 0.000 1.181 43 A CA 1.987 54.147 52.037 0.206 0.000 0.623 43 A CB -1.413 17.760 19.000 0.289 0.000 0.818 43 A HN 0.634 nan 8.150 nan 0.000 0.443 44 A N -0.401 122.410 122.820 -0.015 0.000 1.972 44 A HA -0.002 4.305 4.320 -0.021 0.000 0.219 44 A C 2.133 179.640 177.584 -0.128 0.000 1.169 44 A CA 1.366 53.380 52.037 -0.040 0.000 0.635 44 A CB -0.516 18.445 19.000 -0.065 0.000 0.810 44 A HN 0.483 nan 8.150 nan 0.000 0.446 45 L N -2.175 118.831 121.223 -0.362 0.000 2.056 45 L HA -0.190 4.137 4.340 -0.021 0.000 0.207 45 L C 2.537 179.225 176.870 -0.304 0.000 1.078 45 L CA 1.335 55.760 54.840 -0.693 0.000 0.749 45 L CB -0.604 40.548 42.059 -1.512 0.000 0.901 45 L HN 0.435 nan 8.230 nan 0.000 0.433 46 Y N 0.245 120.492 120.300 -0.089 0.000 2.200 46 Y HA -0.235 4.303 4.550 -0.021 0.000 0.290 46 Y C 2.478 178.502 175.900 0.206 0.000 1.137 46 Y CA 1.098 59.276 58.100 0.130 0.000 1.163 46 Y CB -0.470 38.048 38.460 0.097 0.000 0.988 46 Y HN 0.206 nan 8.280 nan 0.000 0.518 47 D N -0.366 120.225 120.400 0.318 0.000 2.178 47 D HA -0.150 4.478 4.640 -0.021 0.000 0.201 47 D C 2.161 178.625 176.300 0.273 0.000 0.980 47 D CA 0.773 54.962 54.000 0.314 0.000 0.842 47 D CB -0.389 40.527 40.800 0.193 0.000 0.948 47 D HN 0.224 nan 8.370 nan 0.000 0.472 48 L N 1.105 122.451 121.223 0.205 0.000 2.191 48 L HA -0.164 4.163 4.340 -0.021 0.000 0.212 48 L C 2.015 179.016 176.870 0.217 0.000 1.103 48 L CA 1.489 56.460 54.840 0.218 0.000 0.769 48 L CB -0.411 41.751 42.059 0.171 0.000 0.908 48 L HN 0.015 nan 8.230 nan 0.000 0.438 49 Q N -1.543 118.341 119.800 0.141 0.000 2.364 49 Q HA -0.151 4.176 4.340 -0.021 0.000 0.209 49 Q C 1.004 176.849 176.000 -0.258 0.000 0.977 49 Q CA 1.057 56.818 55.803 -0.069 0.000 0.885 49 Q CB -0.119 28.513 28.738 -0.177 0.000 0.941 49 Q HN 0.676 nan 8.270 nan 0.000 0.464 50 H N -0.383 118.778 119.070 0.152 0.000 2.586 50 H HA 0.119 4.662 4.556 -0.021 0.000 0.273 50 H C -0.082 175.300 175.328 0.090 0.000 0.997 50 H CA -0.052 56.056 56.048 0.101 0.000 1.177 50 H CB 0.453 30.267 29.762 0.087 0.000 1.471 50 H HN 0.160 nan 8.280 nan 0.000 0.538 51 D N 3.101 123.612 120.400 0.185 0.000 2.348 51 D HA 0.013 4.640 4.640 -0.021 0.000 0.253 51 D C -1.340 174.982 176.300 0.038 0.000 1.161 51 D CA -1.809 52.271 54.000 0.134 0.000 0.876 51 D CB 2.294 43.236 40.800 0.237 0.000 1.160 51 D HN 0.082 nan 8.370 nan 0.000 0.459 52 P HA -0.170 nan 4.420 nan 0.000 0.217 52 P C 1.107 178.324 177.300 -0.139 0.000 1.148 52 P CA 0.996 64.067 63.100 -0.049 0.000 0.828 52 P CB 0.378 32.053 31.700 -0.040 0.000 0.783 53 R N -1.312 119.003 120.500 -0.309 0.000 2.120 53 R HA -0.105 4.222 4.340 -0.021 0.000 0.234 53 R C 1.670 177.615 176.300 -0.591 0.000 1.123 53 R CA 1.371 57.126 56.100 -0.576 0.000 0.975 53 R CB -0.467 29.217 30.300 -1.026 0.000 0.866 53 R HN 0.351 nan 8.270 nan 0.000 0.446 54 Y N -1.572 118.746 120.300 0.030 0.000 2.500 54 Y HA 0.256 4.794 4.550 -0.021 0.000 0.246 54 Y C 1.737 177.639 175.900 0.005 0.000 1.146 54 Y CA -0.744 57.371 58.100 0.024 0.000 1.230 54 Y CB 0.086 38.572 38.460 0.043 0.000 1.214 54 Y HN -0.186 nan 8.280 nan 0.000 0.526 55 R N 1.578 122.130 120.500 0.087 0.000 2.113 55 R HA -0.164 4.163 4.340 -0.021 0.000 0.244 55 R C 1.627 177.945 176.300 0.030 0.000 1.142 55 R CA 2.089 58.212 56.100 0.039 0.000 0.953 55 R CB -0.199 30.112 30.300 0.019 0.000 0.860 55 R HN 0.129 nan 8.270 nan 0.000 0.438 56 E N -0.408 119.813 120.200 0.035 0.000 2.338 56 E HA -0.073 4.264 4.350 -0.021 0.000 0.197 56 E C 1.897 178.522 176.600 0.043 0.000 1.007 56 E CA 0.974 57.395 56.400 0.036 0.000 0.849 56 E CB 0.056 29.773 29.700 0.029 0.000 0.774 56 E HN 0.263 nan 8.360 nan 0.000 0.506 57 V N 0.579 120.527 119.914 0.056 0.000 2.500 57 V HA -0.084 4.024 4.120 -0.021 0.000 0.243 57 V C 2.197 178.276 176.094 -0.025 0.000 1.039 57 V CA 0.868 63.190 62.300 0.036 0.000 1.053 57 V CB -0.182 31.692 31.823 0.085 0.000 0.695 57 V HN 0.173 nan 8.190 nan 0.000 0.463 58 L N 0.291 121.496 121.223 -0.031 0.000 2.509 58 L HA 0.153 4.481 4.340 -0.021 0.000 0.222 58 L C 0.976 177.786 176.870 -0.101 0.000 1.123 58 L CA 0.781 55.538 54.840 -0.137 0.000 0.856 58 L CB -0.260 41.730 42.059 -0.115 0.000 0.985 58 L HN 0.565 nan 8.230 nan 0.000 0.456 59 T N -2.931 111.610 114.554 -0.022 0.000 2.816 59 T HA 0.523 4.860 4.350 -0.021 0.000 0.299 59 T C -1.072 173.684 174.700 0.093 0.000 1.230 59 T CA -0.665 61.431 62.100 -0.006 0.000 1.007 59 T CB 2.113 70.923 68.868 -0.095 0.000 1.289 59 T HN 0.077 nan 8.240 nan 0.000 0.508 60 Y N -0.745 119.559 120.300 0.007 0.000 2.553 60 Y HA 0.817 5.354 4.550 -0.022 0.000 0.347 60 Y C -0.588 175.309 175.900 -0.005 0.000 1.019 60 Y CA -1.371 56.737 58.100 0.013 0.000 1.032 60 Y CB 1.216 39.700 38.460 0.040 0.000 1.284 60 Y HN 0.939 nan 8.280 nan 0.000 0.466 61 E N 1.232 121.486 120.200 0.090 0.000 2.231 61 E HA 0.519 4.857 4.350 -0.021 0.000 0.277 61 E C -1.355 175.305 176.600 0.100 0.000 0.999 61 E CA -0.548 55.842 56.400 -0.018 0.000 0.827 61 E CB 2.002 31.699 29.700 -0.005 0.000 1.101 61 E HN 0.773 nan 8.360 nan 0.000 0.393 62 E N 2.566 122.777 120.200 0.019 0.000 2.307 62 E HA 0.168 4.505 4.350 -0.021 0.000 0.280 62 E C -1.063 175.572 176.600 0.059 0.000 0.900 62 E CA -0.568 55.908 56.400 0.126 0.000 0.790 62 E CB 0.819 30.705 29.700 0.311 0.000 1.261 62 E HN 0.665 nan 8.360 nan 0.000 0.405 63 E N 2.382 122.620 120.200 0.063 0.000 2.199 63 E HA -0.294 4.043 4.350 -0.021 0.000 0.208 63 E C 0.706 177.313 176.600 0.011 0.000 1.310 63 E CA 1.445 57.871 56.400 0.044 0.000 0.709 63 E CB -1.330 28.408 29.700 0.063 0.000 1.127 63 E HN 0.990 nan 8.360 nan 0.000 0.354 64 G N -1.447 107.346 108.800 -0.011 0.000 2.205 64 G HA2 -0.358 3.589 3.960 -0.021 0.000 0.261 64 G HA3 -0.358 3.589 3.960 -0.021 0.000 0.261 64 G C 0.313 175.166 174.900 -0.079 0.000 0.980 64 G CA 0.699 45.780 45.100 -0.032 0.000 0.632 64 G HN 0.186 nan 8.290 nan 0.000 0.533 65 K N -0.266 120.052 120.400 -0.137 0.000 2.238 65 K HA 0.720 5.028 4.320 -0.021 0.000 0.239 65 K C -0.033 176.283 176.600 -0.473 0.000 0.987 65 K CA -1.003 55.109 56.287 -0.291 0.000 0.857 65 K CB 1.820 34.116 32.500 -0.339 0.000 1.154 65 K HN 0.280 nan 8.250 nan 0.000 0.439 66 R N 1.597 121.765 120.500 -0.553 0.000 2.476 66 R HA 0.284 4.612 4.340 -0.021 0.000 0.305 66 R C -0.885 175.026 176.300 -0.649 0.000 0.965 66 R CA -0.375 55.411 56.100 -0.523 0.000 0.867 66 R CB 0.652 30.811 30.300 -0.236 0.000 1.176 66 R HN 0.605 nan 8.270 nan 0.000 0.447 67 H N 1.479 120.226 119.070 -0.537 0.000 2.670 67 H HA 0.342 4.885 4.556 -0.021 0.000 0.361 67 H C 0.164 175.292 175.328 -0.333 0.000 1.169 67 H CA -0.773 54.977 56.048 -0.496 0.000 1.198 67 H CB 1.803 31.170 29.762 -0.658 0.000 1.700 67 H HN 0.843 nan 8.280 nan 0.000 0.542 68 G N 0.542 109.444 108.800 0.171 0.000 2.441 68 G HA2 0.097 4.044 3.960 -0.021 0.000 0.243 68 G HA3 0.097 4.044 3.960 -0.021 0.000 0.243 68 G C 1.042 176.102 174.900 0.266 0.000 1.281 68 G CA -0.335 44.876 45.100 0.186 0.000 0.854 68 G HN 0.584 nan 8.290 nan 0.000 0.560 69 M N 2.656 122.312 119.600 0.093 0.000 2.267 69 M HA -0.142 4.326 4.480 -0.021 0.000 0.263 69 M C 2.574 178.865 176.300 -0.016 0.000 1.063 69 M CA 1.983 57.358 55.300 0.125 0.000 1.090 69 M CB -0.286 32.262 32.600 -0.086 0.000 1.392 69 M HN 0.605 nan 8.290 nan 0.000 0.422 70 S N -1.266 114.324 115.700 -0.184 0.000 2.547 70 S HA -0.048 4.409 4.470 -0.021 0.000 0.235 70 S C 1.350 175.793 174.600 -0.261 0.000 0.980 70 S CA 0.482 58.526 58.200 -0.260 0.000 0.941 70 S CB -0.967 62.032 63.200 -0.336 0.000 0.763 70 S HN 0.491 nan 8.310 nan 0.000 0.532 71 F N 0.696 120.731 119.950 0.141 0.000 2.746 71 F HA 0.458 4.972 4.527 -0.020 0.000 0.297 71 F C 0.707 176.665 175.800 0.264 0.000 1.113 71 F CA -1.012 57.126 58.000 0.231 0.000 1.367 71 F CB -0.105 38.974 39.000 0.131 0.000 1.111 71 F HN 0.179 nan 8.300 nan 0.000 0.590 72 L N 1.930 123.299 121.223 0.243 0.000 2.534 72 L HA 0.105 4.432 4.340 -0.021 0.000 0.271 72 L C -0.041 176.774 176.870 -0.092 0.000 1.178 72 L CA 0.296 55.055 54.840 -0.135 0.000 0.907 72 L CB -0.228 41.571 42.059 -0.435 0.000 1.164 72 L HN -0.006 nan 8.230 nan 0.000 0.482 73 I N 8.812 129.334 120.570 -0.081 0.000 2.363 73 I HA 0.203 4.360 4.170 -0.021 0.000 0.292 73 I C -1.757 174.302 176.117 -0.096 0.000 1.075 73 I CA -1.653 59.584 61.300 -0.106 0.000 1.333 73 I CB 0.482 38.423 38.000 -0.098 0.000 1.415 73 I HN 0.570 nan 8.210 nan 0.000 0.502 74 P HA 0.121 nan 4.420 nan 0.000 0.276 74 P C -0.399 176.905 177.300 0.007 0.000 1.243 74 P CA -0.364 62.726 63.100 -0.018 0.000 0.768 74 P CB 1.401 33.138 31.700 0.061 0.000 0.856 75 K N 1.103 121.501 120.400 -0.003 0.000 2.348 75 K HA 0.132 4.439 4.320 -0.021 0.000 0.194 75 K C 1.160 177.770 176.600 0.017 0.000 1.052 75 K CA 0.843 57.135 56.287 0.008 0.000 1.004 75 K CB 0.141 32.640 32.500 -0.001 0.000 0.873 75 K HN 0.620 nan 8.250 nan 0.000 0.523 76 T N -2.734 111.830 114.554 0.016 0.000 2.887 76 T HA 0.401 4.738 4.350 -0.021 0.000 0.292 76 T C 0.835 175.553 174.700 0.030 0.000 1.087 76 T CA -0.826 61.286 62.100 0.020 0.000 1.009 76 T CB 2.283 71.158 68.868 0.012 0.000 1.203 76 T HN -0.211 nan 8.240 nan 0.000 0.518 77 K N -0.048 120.368 120.400 0.028 0.000 2.147 77 K HA -0.111 4.196 4.320 -0.021 0.000 0.205 77 K C 2.021 178.645 176.600 0.040 0.000 1.049 77 K CA 1.424 57.732 56.287 0.035 0.000 0.936 77 K CB -0.138 32.377 32.500 0.024 0.000 0.722 77 K HN 0.677 nan 8.250 nan 0.000 0.446 78 E N 1.757 121.973 120.200 0.026 0.000 2.077 78 E HA -0.198 4.139 4.350 -0.021 0.000 0.193 78 E C 1.311 177.925 176.600 0.024 0.000 0.989 78 E CA 1.619 58.032 56.400 0.022 0.000 0.800 78 E CB -0.139 29.568 29.700 0.011 0.000 0.746 78 E HN 0.159 nan 8.360 nan 0.000 0.452 79 D N -0.337 120.073 120.400 0.017 0.000 2.144 79 D HA -0.143 4.484 4.640 -0.021 0.000 0.199 79 D C 1.876 178.196 176.300 0.034 0.000 0.984 79 D CA 0.646 54.646 54.000 -0.001 0.000 0.834 79 D CB -0.244 40.544 40.800 -0.019 0.000 0.955 79 D HN 0.186 nan 8.370 nan 0.000 0.465 80 L N 1.238 122.514 121.223 0.089 0.000 2.046 80 L HA -0.153 4.174 4.340 -0.021 0.000 0.208 80 L C 2.110 179.121 176.870 0.235 0.000 1.077 80 L CA 1.697 56.651 54.840 0.190 0.000 0.747 80 L CB -0.313 41.840 42.059 0.156 0.000 0.896 80 L HN -0.079 nan 8.230 nan 0.000 0.432 81 K N -1.162 119.331 120.400 0.155 0.000 2.097 81 K HA -0.161 4.146 4.320 -0.021 0.000 0.206 81 K C 2.170 178.824 176.600 0.091 0.000 1.049 81 K CA 1.311 57.689 56.287 0.151 0.000 0.933 81 K CB -0.167 32.377 32.500 0.073 0.000 0.717 81 K HN 0.278 nan 8.250 nan 0.000 0.442 82 R N 0.622 121.139 120.500 0.028 0.000 2.081 82 R HA -0.073 4.254 4.340 -0.021 0.000 0.235 82 R C 2.385 178.614 176.300 -0.118 0.000 1.131 82 R CA 1.338 57.422 56.100 -0.026 0.000 0.960 82 R CB -0.168 30.112 30.300 -0.034 0.000 0.856 82 R HN 0.145 nan 8.270 nan 0.000 0.436 83 R N -0.302 120.095 120.500 -0.173 0.000 2.081 83 R HA -0.089 4.238 4.340 -0.021 0.000 0.235 83 R C 2.430 178.248 176.300 -0.803 0.000 1.131 83 R CA 1.392 57.201 56.100 -0.485 0.000 0.960 83 R CB -0.544 29.518 30.300 -0.397 0.000 0.856 83 R HN 0.352 nan 8.270 nan 0.000 0.436 84 G N 0.745 109.337 108.800 -0.347 0.000 2.418 84 G HA2 -0.261 3.687 3.960 -0.021 0.000 0.217 84 G HA3 -0.261 3.687 3.960 -0.021 0.000 0.217 84 G C 1.314 176.293 174.900 0.132 0.000 1.158 84 G CA 0.332 45.392 45.100 -0.067 0.000 0.771 84 G HN 0.197 nan 8.290 nan 0.000 0.545 85 Q N 0.481 120.346 119.800 0.109 0.000 2.170 85 Q HA 0.019 4.346 4.340 -0.021 0.000 0.203 85 Q C 2.901 178.905 176.000 0.007 0.000 0.976 85 Q CA 1.346 57.219 55.803 0.117 0.000 0.858 85 Q CB -0.623 28.154 28.738 0.065 0.000 0.907 85 Q HN 0.473 nan 8.270 nan 0.000 0.433 86 A N -0.225 122.505 122.820 -0.150 0.000 1.897 86 A HA -0.144 4.163 4.320 -0.021 0.000 0.215 86 A C 1.950 179.423 177.584 -0.185 0.000 1.181 86 A CA 0.884 52.773 52.037 -0.248 0.000 0.620 86 A CB -0.897 17.871 19.000 -0.388 0.000 0.821 86 A HN 0.411 nan 8.150 nan 0.000 0.443 87 Y N -0.243 119.946 120.300 -0.186 0.000 2.128 87 Y HA -0.301 4.237 4.550 -0.021 0.000 0.284 87 Y C 2.618 178.465 175.900 -0.089 0.000 1.154 87 Y CA 1.490 59.486 58.100 -0.174 0.000 1.149 87 Y CB -0.113 38.184 38.460 -0.272 0.000 0.976 87 Y HN 0.278 nan 8.280 nan 0.000 0.505 88 K N 0.879 121.354 120.400 0.126 0.000 2.002 88 K HA -0.191 4.117 4.320 -0.021 0.000 0.209 88 K C 1.907 178.572 176.600 0.109 0.000 1.048 88 K CA 1.244 57.609 56.287 0.130 0.000 0.930 88 K CB -0.862 31.832 32.500 0.324 0.000 0.714 88 K HN 0.192 nan 8.250 nan 0.000 0.438 89 L N -0.290 120.983 121.223 0.083 0.000 2.012 89 L HA -0.141 4.186 4.340 -0.021 0.000 0.210 89 L C 1.901 178.835 176.870 0.105 0.000 1.073 89 L CA 1.877 56.739 54.840 0.036 0.000 0.748 89 L CB -0.865 41.178 42.059 -0.026 0.000 0.891 89 L HN 0.341 nan 8.230 nan 0.000 0.431 90 W N -0.108 121.128 121.300 -0.107 0.000 2.358 90 W HA -0.113 4.533 4.660 -0.022 0.000 0.303 90 W C 2.675 179.112 176.519 -0.137 0.000 1.208 90 W CA 1.917 59.179 57.345 -0.138 0.000 1.274 90 W CB -1.205 28.175 29.460 -0.134 0.000 1.138 90 W HN 0.342 nan 8.180 nan 0.000 0.515 91 A N -0.083 122.807 122.820 0.117 0.000 1.902 91 A HA -0.215 4.093 4.320 -0.021 0.000 0.217 91 A C 1.774 179.347 177.584 -0.019 0.000 1.181 91 A CA 2.100 54.136 52.037 -0.001 0.000 0.623 91 A CB -0.866 18.119 19.000 -0.025 0.000 0.818 91 A HN 0.153 nan 8.150 nan 0.000 0.443 92 D N -0.289 120.116 120.400 0.008 0.000 2.218 92 D HA -0.128 4.499 4.640 -0.021 0.000 0.204 92 D C 1.980 178.258 176.300 -0.038 0.000 0.976 92 D CA 0.985 54.983 54.000 -0.003 0.000 0.853 92 D CB -0.243 40.564 40.800 0.012 0.000 0.939 92 D HN 0.388 nan 8.370 nan 0.000 0.481 93 Q N 0.274 120.034 119.800 -0.067 0.000 2.234 93 Q HA -0.050 4.277 4.340 -0.021 0.000 0.206 93 Q C 0.724 176.662 176.000 -0.104 0.000 0.980 93 Q CA 0.844 56.586 55.803 -0.101 0.000 0.869 93 Q CB -0.121 28.524 28.738 -0.156 0.000 0.912 93 Q HN 0.394 nan 8.270 nan 0.000 0.436 94 N N -0.276 118.361 118.700 -0.105 0.000 2.433 94 N HA 0.185 4.912 4.740 -0.021 0.000 0.270 94 N C -0.166 175.306 175.510 -0.063 0.000 1.354 94 N CA -0.086 52.904 53.050 -0.101 0.000 0.889 94 N CB 1.120 39.522 38.487 -0.142 0.000 1.285 94 N HN 0.117 nan 8.380 nan 0.000 0.503 95 L N -0.054 121.143 121.223 -0.042 0.000 3.839 95 L HA -0.303 4.024 4.340 -0.021 0.000 0.416 95 L C 1.036 177.917 176.870 0.018 0.000 1.195 95 L CA 0.674 55.508 54.840 -0.011 0.000 0.946 95 L CB -2.226 39.815 42.059 -0.030 0.000 1.891 95 L HN 0.447 nan 8.230 nan 0.000 0.963 96 G N -1.673 107.118 108.800 -0.016 0.000 2.166 96 G HA2 -0.362 3.585 3.960 -0.021 0.000 0.260 96 G HA3 -0.362 3.585 3.960 -0.021 0.000 0.260 96 G C 0.806 175.672 174.900 -0.057 0.000 0.986 96 G CA 0.612 45.692 45.100 -0.034 0.000 0.683 96 G HN 0.338 nan 8.290 nan 0.000 0.527 97 M N -0.791 118.783 119.600 -0.043 0.000 2.447 97 M HA 0.298 4.765 4.480 -0.021 0.000 0.264 97 M C 1.661 177.861 176.300 -0.165 0.000 1.095 97 M CA 0.564 55.842 55.300 -0.037 0.000 1.125 97 M CB -0.276 32.404 32.600 0.132 0.000 1.389 97 M HN 0.512 nan 8.290 nan 0.000 0.459 98 M N 0.692 120.170 119.600 -0.203 0.000 2.156 98 M HA 0.258 4.725 4.480 -0.021 0.000 0.345 98 M C 0.988 177.052 176.300 -0.393 0.000 1.398 98 M CA -0.075 55.045 55.300 -0.300 0.000 1.148 98 M CB 0.729 33.138 32.600 -0.318 0.000 1.663 98 M HN 0.178 nan 8.290 nan 0.000 0.464 99 G N 4.351 112.840 108.800 -0.518 0.000 2.744 99 G HA2 0.040 3.988 3.960 -0.021 0.000 0.211 99 G HA3 0.040 3.988 3.960 -0.021 0.000 0.211 99 G C 0.702 175.324 174.900 -0.462 0.000 1.146 99 G CA 0.018 44.770 45.100 -0.579 0.000 0.787 99 G HN 0.558 nan 8.290 nan 0.000 0.534 100 R N 1.135 121.412 120.500 -0.371 0.000 2.776 100 R HA 0.225 4.552 4.340 -0.021 0.000 0.391 100 R C 0.378 176.504 176.300 -0.291 0.000 1.116 100 R CA -0.640 55.316 56.100 -0.239 0.000 1.056 100 R CB -0.176 30.127 30.300 0.005 0.000 1.369 100 R HN 0.314 nan 8.270 nan 0.000 0.590 101 S N -0.296 115.195 115.700 -0.348 0.000 2.568 101 S HA 0.161 4.618 4.470 -0.021 0.000 0.282 101 S C -1.553 172.997 174.600 -0.082 0.000 1.338 101 S CA -0.772 57.211 58.200 -0.361 0.000 1.045 101 S CB 1.172 64.198 63.200 -0.289 0.000 0.873 101 S HN -0.046 nan 8.310 nan 0.000 0.516 102 P HA -0.228 nan 4.420 nan 0.000 0.218 102 P C 1.073 178.452 177.300 0.132 0.000 1.154 102 P CA 1.795 64.983 63.100 0.147 0.000 0.872 102 P CB -0.174 31.646 31.700 0.202 0.000 0.790 103 D N -1.691 118.835 120.400 0.209 0.000 2.265 103 D HA -0.244 4.383 4.640 -0.021 0.000 0.208 103 D C 1.870 178.183 176.300 0.020 0.000 0.977 103 D CA 1.158 55.190 54.000 0.054 0.000 0.871 103 D CB -1.453 39.394 40.800 0.077 0.000 0.925 103 D HN 0.267 nan 8.370 nan 0.000 0.485 104 Y N 1.234 121.464 120.300 -0.118 0.000 2.114 104 Y HA -0.059 4.478 4.550 -0.021 0.000 0.284 104 Y C 2.155 177.982 175.900 -0.122 0.000 1.143 104 Y CA 1.448 59.441 58.100 -0.178 0.000 1.135 104 Y CB -0.324 38.022 38.460 -0.190 0.000 0.980 104 Y HN -0.067 nan 8.280 nan 0.000 0.499 105 L N 0.080 121.231 121.223 -0.120 0.000 2.313 105 L HA -0.127 4.200 4.340 -0.021 0.000 0.214 105 L C 1.874 178.664 176.870 -0.134 0.000 1.119 105 L CA 0.603 55.318 54.840 -0.208 0.000 0.809 105 L CB -0.529 41.476 42.059 -0.091 0.000 0.933 105 L HN 0.235 nan 8.230 nan 0.000 0.449 106 N N 0.784 119.399 118.700 -0.142 0.000 2.223 106 N HA -0.132 4.595 4.740 -0.021 0.000 0.185 106 N C 1.900 177.305 175.510 -0.174 0.000 1.016 106 N CA 1.406 54.300 53.050 -0.260 0.000 0.863 106 N CB -0.129 37.919 38.487 -0.732 0.000 0.983 106 N HN 0.285 nan 8.380 nan 0.000 0.429 107 A N 0.523 123.263 122.820 -0.132 0.000 1.930 107 A HA -0.049 4.258 4.320 -0.021 0.000 0.217 107 A C 2.477 180.019 177.584 -0.069 0.000 1.175 107 A CA 1.038 53.047 52.037 -0.048 0.000 0.627 107 A CB -0.591 18.432 19.000 0.039 0.000 0.815 107 A HN 0.094 nan 8.150 nan 0.000 0.443 108 V N -0.394 119.433 119.914 -0.146 0.000 2.270 108 V HA -0.212 3.895 4.120 -0.021 0.000 0.245 108 V C 2.582 178.496 176.094 -0.300 0.000 1.043 108 V CA 2.022 64.194 62.300 -0.214 0.000 1.014 108 V CB -0.716 30.959 31.823 -0.246 0.000 0.645 108 V HN 0.372 nan 8.190 nan 0.000 0.447 109 V N -0.142 119.683 119.914 -0.147 0.000 2.407 109 V HA -0.303 3.804 4.120 -0.021 0.000 0.248 109 V C 2.419 178.558 176.094 0.076 0.000 1.055 109 V CA 2.138 64.437 62.300 -0.001 0.000 1.049 109 V CB -0.725 31.229 31.823 0.218 0.000 0.662 109 V HN 0.529 nan 8.190 nan 0.000 0.455 110 M N 1.034 120.681 119.600 0.078 0.000 2.080 110 M HA -0.189 4.278 4.480 -0.021 0.000 0.260 110 M C 2.180 178.373 176.300 -0.178 0.000 1.068 110 M CA 2.768 58.029 55.300 -0.065 0.000 1.109 110 M CB -0.896 31.695 32.600 -0.016 0.000 1.342 110 M HN 0.326 nan 8.290 nan 0.000 0.405 111 A N -0.540 122.222 122.820 -0.095 0.000 1.933 111 A HA -0.197 4.110 4.320 -0.021 0.000 0.218 111 A C 1.876 179.526 177.584 0.111 0.000 1.175 111 A CA 1.332 53.364 52.037 -0.009 0.000 0.628 111 A CB -1.147 17.915 19.000 0.104 0.000 0.814 111 A HN 0.590 nan 8.150 nan 0.000 0.444 112 Y N -0.038 120.215 120.300 -0.078 0.000 2.181 112 Y HA -0.137 4.400 4.550 -0.022 0.000 0.288 112 Y C 2.971 178.847 175.900 -0.040 0.000 1.146 112 Y CA 0.440 58.531 58.100 -0.014 0.000 1.164 112 Y CB -1.079 37.283 38.460 -0.164 0.000 0.982 112 Y HN 0.344 nan 8.280 nan 0.000 0.515 113 A N -0.265 122.557 122.820 0.004 0.000 1.898 113 A HA -0.071 4.236 4.320 -0.021 0.000 0.216 113 A C 2.504 180.002 177.584 -0.142 0.000 1.181 113 A CA 1.872 53.826 52.037 -0.139 0.000 0.620 113 A CB -1.170 17.556 19.000 -0.457 0.000 0.819 113 A HN 0.365 nan 8.150 nan 0.000 0.442 114 A N -0.833 121.886 122.820 -0.169 0.000 1.933 114 A HA 0.010 4.317 4.320 -0.021 0.000 0.218 114 A C 1.980 179.539 177.584 -0.041 0.000 1.175 114 A CA 1.766 53.741 52.037 -0.103 0.000 0.628 114 A CB -0.457 18.487 19.000 -0.093 0.000 0.814 114 A HN 0.407 nan 8.150 nan 0.000 0.444 115 S N -0.302 115.352 115.700 -0.077 0.000 2.573 115 S HA 0.445 4.902 4.470 -0.021 0.000 0.244 115 S C 1.591 176.005 174.600 -0.310 0.000 0.984 115 S CA 0.260 58.288 58.200 -0.286 0.000 1.001 115 S CB 0.177 63.144 63.200 -0.388 0.000 0.788 115 S HN 0.718 nan 8.310 nan 0.000 0.456 116 A N 2.407 125.200 122.820 -0.045 0.000 1.958 116 A HA -0.236 4.071 4.320 -0.021 0.000 0.221 116 A C 1.793 179.440 177.584 0.104 0.000 1.178 116 A CA 1.857 53.971 52.037 0.127 0.000 0.642 116 A CB -0.508 18.542 19.000 0.083 0.000 0.816 116 A HN 0.392 nan 8.150 nan 0.000 0.453 117 D N -1.780 118.607 120.400 -0.022 0.000 2.228 117 D HA -0.204 4.424 4.640 -0.021 0.000 0.203 117 D C 1.489 177.762 176.300 -0.044 0.000 0.988 117 D CA 1.543 55.559 54.000 0.026 0.000 0.864 117 D CB -0.468 40.418 40.800 0.144 0.000 0.928 117 D HN 0.704 nan 8.370 nan 0.000 0.469 118 Y N 0.445 120.461 120.300 -0.474 0.000 2.241 118 Y HA -0.255 4.283 4.550 -0.021 0.000 0.286 118 Y C 1.519 177.122 175.900 -0.495 0.000 1.166 118 Y CA 1.373 59.127 58.100 -0.577 0.000 1.203 118 Y CB -0.481 37.358 38.460 -1.036 0.000 0.977 118 Y HN -0.119 nan 8.280 nan 0.000 0.529 119 F N 0.351 120.227 119.950 -0.124 0.000 2.811 119 F HA 0.234 4.748 4.527 -0.022 0.000 0.301 119 F C 1.925 177.714 175.800 -0.017 0.000 1.151 119 F CA 0.513 58.470 58.000 -0.073 0.000 1.412 119 F CB -0.639 38.386 39.000 0.042 0.000 1.113 119 F HN 0.239 nan 8.300 nan 0.000 0.579 120 G N 1.184 110.006 108.800 0.036 0.000 2.651 120 G HA2 -0.456 3.491 3.960 -0.021 0.000 0.315 120 G HA3 -0.456 3.491 3.960 -0.021 0.000 0.315 120 G C 1.105 176.005 174.900 0.001 0.000 1.258 120 G CA 0.901 46.000 45.100 -0.002 0.000 1.002 120 G HN 0.343 nan 8.290 nan 0.000 0.551 121 E N 0.335 120.461 120.200 -0.123 0.000 2.267 121 E HA 0.036 4.373 4.350 -0.021 0.000 0.197 121 E C 2.002 178.463 176.600 -0.232 0.000 0.998 121 E CA 1.502 57.751 56.400 -0.252 0.000 0.830 121 E CB -0.169 29.253 29.700 -0.464 0.000 0.751 121 E HN 0.419 nan 8.360 nan 0.000 0.491 122 F N -0.206 119.810 119.950 0.110 0.000 2.732 122 F HA 0.326 4.840 4.527 -0.021 0.000 0.303 122 F C 1.886 177.778 175.800 0.152 0.000 1.110 122 F CA -0.026 58.067 58.000 0.154 0.000 1.355 122 F CB -0.355 38.770 39.000 0.209 0.000 1.081 122 F HN -0.011 nan 8.300 nan 0.000 0.565 123 A N 0.191 123.172 122.820 0.268 0.000 1.892 123 A HA -0.268 4.039 4.320 -0.021 0.000 0.218 123 A C 2.230 179.906 177.584 0.154 0.000 1.188 123 A CA 2.141 54.303 52.037 0.207 0.000 0.631 123 A CB -0.609 18.480 19.000 0.147 0.000 0.822 123 A HN 0.286 nan 8.150 nan 0.000 0.447 124 E N 0.530 120.817 120.200 0.145 0.000 2.110 124 E HA -0.171 4.166 4.350 -0.021 0.000 0.193 124 E C 1.808 178.517 176.600 0.182 0.000 0.988 124 E CA 1.580 58.062 56.400 0.136 0.000 0.804 124 E CB -0.321 29.444 29.700 0.109 0.000 0.745 124 E HN 0.572 nan 8.360 nan 0.000 0.458 125 N N -0.344 118.507 118.700 0.251 0.000 2.104 125 N HA -0.136 4.592 4.740 -0.021 0.000 0.190 125 N C 1.800 177.504 175.510 0.324 0.000 1.024 125 N CA 1.429 54.686 53.050 0.345 0.000 0.853 125 N CB -0.392 38.382 38.487 0.479 0.000 1.008 125 N HN 0.092 nan 8.380 nan 0.000 0.424 126 V N 1.653 121.636 119.914 0.115 0.000 2.295 126 V HA -0.181 3.926 4.120 -0.021 0.000 0.246 126 V C 2.333 178.449 176.094 0.035 0.000 1.049 126 V CA 1.481 63.658 62.300 -0.204 0.000 1.024 126 V CB -0.353 31.196 31.823 -0.456 0.000 0.648 126 V HN 0.291 nan 8.190 nan 0.000 0.447 127 R N 0.290 120.847 120.500 0.095 0.000 2.091 127 R HA -0.146 4.181 4.340 -0.021 0.000 0.238 127 R C 2.193 178.633 176.300 0.234 0.000 1.136 127 R CA 1.623 57.815 56.100 0.154 0.000 0.959 127 R CB -0.527 29.845 30.300 0.121 0.000 0.856 127 R HN 0.534 nan 8.270 nan 0.000 0.437 128 N N 0.193 119.023 118.700 0.217 0.000 2.188 128 N HA -0.175 4.552 4.740 -0.021 0.000 0.184 128 N C 1.608 177.283 175.510 0.275 0.000 1.018 128 N CA 1.006 54.186 53.050 0.218 0.000 0.858 128 N CB -0.272 38.332 38.487 0.196 0.000 0.989 128 N HN 0.237 nan 8.380 nan 0.000 0.426 129 Y N 0.960 121.388 120.300 0.214 0.000 2.200 129 Y HA -0.246 4.291 4.550 -0.022 0.000 0.290 129 Y C 2.429 178.488 175.900 0.265 0.000 1.137 129 Y CA 1.228 59.495 58.100 0.279 0.000 1.163 129 Y CB -0.774 37.872 38.460 0.309 0.000 0.988 129 Y HN 0.095 nan 8.280 nan 0.000 0.518 130 Y N 0.925 121.252 120.300 0.045 0.000 2.128 130 Y HA -0.244 4.293 4.550 -0.022 0.000 0.284 130 Y C 2.400 178.242 175.900 -0.097 0.000 1.154 130 Y CA 2.174 60.260 58.100 -0.023 0.000 1.149 130 Y CB -0.579 37.904 38.460 0.038 0.000 0.976 130 Y HN -0.001 nan 8.280 nan 0.000 0.505 131 R N -1.216 119.169 120.500 -0.193 0.000 2.096 131 R HA -0.215 4.112 4.340 -0.021 0.000 0.235 131 R C 2.139 178.266 176.300 -0.289 0.000 1.127 131 R CA 1.722 57.632 56.100 -0.316 0.000 0.968 131 R CB -0.831 29.451 30.300 -0.031 0.000 0.861 131 R HN 0.519 nan 8.270 nan 0.000 0.440 132 Y N 1.446 121.588 120.300 -0.263 0.000 2.133 132 Y HA -0.150 4.388 4.550 -0.021 0.000 0.287 132 Y C 1.877 177.577 175.900 -0.333 0.000 1.134 132 Y CA 1.359 59.326 58.100 -0.222 0.000 1.133 132 Y CB -0.348 38.048 38.460 -0.108 0.000 0.987 132 Y HN -0.078 nan 8.280 nan 0.000 0.502 133 L N 0.092 120.989 121.223 -0.544 0.000 2.017 133 L HA -0.244 4.083 4.340 -0.021 0.000 0.208 133 L C 2.826 179.203 176.870 -0.822 0.000 1.073 133 L CA 1.919 56.420 54.840 -0.565 0.000 0.745 133 L CB -0.629 41.269 42.059 -0.268 0.000 0.894 133 L HN 0.208 nan 8.230 nan 0.000 0.432 134 R N 0.342 120.073 120.500 -1.282 0.000 2.070 134 R HA -0.184 4.143 4.340 -0.021 0.000 0.232 134 R C 1.911 177.650 176.300 -0.935 0.000 1.138 134 R CA 2.119 57.091 56.100 -1.880 0.000 0.936 134 R CB -0.258 29.014 30.300 -1.712 0.000 0.839 134 R HN 0.305 nan 8.270 nan 0.000 0.429 135 D N 0.443 120.466 120.400 -0.629 0.000 2.123 135 D HA -0.170 4.457 4.640 -0.021 0.000 0.196 135 D C 1.920 178.070 176.300 -0.250 0.000 0.992 135 D CA 1.159 54.982 54.000 -0.294 0.000 0.833 135 D CB -0.140 40.549 40.800 -0.186 0.000 0.954 135 D HN 0.300 nan 8.370 nan 0.000 0.455 136 Q N 0.154 119.733 119.800 -0.369 0.000 2.424 136 Q HA -0.017 4.310 4.340 -0.021 0.000 0.204 136 Q C -0.079 175.774 176.000 -0.244 0.000 0.933 136 Q CA 0.153 55.769 55.803 -0.312 0.000 0.929 136 Q CB 0.070 28.521 28.738 -0.480 0.000 1.037 136 Q HN 0.206 nan 8.270 nan 0.000 0.511 137 D N 0.175 120.418 120.400 -0.262 0.000 2.689 137 D HA -0.174 4.453 4.640 -0.021 0.000 0.237 137 D C -0.959 175.370 176.300 0.049 0.000 1.148 137 D CA 0.294 54.275 54.000 -0.031 0.000 0.656 137 D CB -1.128 39.704 40.800 0.054 0.000 1.050 137 D HN 0.194 nan 8.370 nan 0.000 0.426 138 L N -0.482 120.742 121.223 0.001 0.000 2.439 138 L HA 0.626 4.953 4.340 -0.021 0.000 0.261 138 L C 1.188 178.217 176.870 0.264 0.000 1.153 138 L CA -0.431 54.449 54.840 0.066 0.000 0.808 138 L CB 0.951 42.972 42.059 -0.063 0.000 1.126 138 L HN 0.218 nan 8.230 nan 0.000 0.460 139 A N 0.842 123.838 122.820 0.294 0.000 2.305 139 A HA 0.680 4.987 4.320 -0.021 0.000 0.322 139 A C -0.079 177.666 177.584 0.268 0.000 1.187 139 A CA -0.379 51.866 52.037 0.346 0.000 0.825 139 A CB 0.932 20.183 19.000 0.417 0.000 1.164 139 A HN 0.739 nan 8.150 nan 0.000 0.498 140 T N -1.100 113.612 114.554 0.264 0.000 2.930 140 T HA 0.821 5.159 4.350 -0.021 0.000 0.290 140 T C -0.144 174.702 174.700 0.243 0.000 1.052 140 T CA -0.410 61.823 62.100 0.222 0.000 1.017 140 T CB 1.840 70.829 68.868 0.201 0.000 1.137 140 T HN 0.955 nan 8.240 nan 0.000 0.511 141 T N 0.113 114.793 114.554 0.210 0.000 2.864 141 T HA 0.596 4.933 4.350 -0.021 0.000 0.299 141 T C -1.968 172.915 174.700 0.304 0.000 1.166 141 T CA -0.729 61.538 62.100 0.279 0.000 1.007 141 T CB 1.319 70.293 68.868 0.177 0.000 1.219 141 T HN 1.138 nan 8.240 nan 0.000 0.506 142 H N 0.329 119.476 119.070 0.129 0.000 2.806 142 H HA 0.801 5.344 4.556 -0.022 0.000 0.367 142 H C -1.129 174.278 175.328 0.131 0.000 1.136 142 H CA -1.117 54.973 56.048 0.070 0.000 1.178 142 H CB 1.106 30.873 29.762 0.008 0.000 1.718 142 H HN 0.746 nan 8.280 nan 0.000 0.540 143 A N 4.038 126.905 122.820 0.078 0.000 2.274 143 A HA 0.626 4.933 4.320 -0.021 0.000 0.309 143 A C -0.588 176.995 177.584 -0.001 0.000 1.226 143 A CA -0.632 51.439 52.037 0.056 0.000 0.853 143 A CB 0.108 19.213 19.000 0.174 0.000 1.146 143 A HN 0.592 nan 8.150 nan 0.000 0.518 144 L N 1.101 122.302 121.223 -0.037 0.000 2.309 144 L HA 0.777 5.104 4.340 -0.021 0.000 0.261 144 L C -0.147 176.731 176.870 0.013 0.000 1.021 144 L CA -0.766 54.064 54.840 -0.016 0.000 0.823 144 L CB 1.974 43.988 42.059 -0.075 0.000 1.366 144 L HN 0.852 nan 8.230 nan 0.000 0.423 145 T N 0.677 115.245 114.554 0.023 0.000 0.544 145 T HA -0.127 4.210 4.350 -0.021 0.000 0.774 145 T C -0.721 173.984 174.700 0.010 0.000 0.992 145 T CA -0.439 61.669 62.100 0.012 0.000 4.075 145 T CB -0.745 68.121 68.868 -0.004 0.000 2.302 145 T HN 0.688 nan 8.240 nan 0.000 0.398 146 N N 3.966 122.662 118.700 -0.007 0.000 2.515 146 N HA 0.518 5.246 4.740 -0.021 0.000 0.279 146 N C -1.785 173.707 175.510 -0.030 0.000 1.164 146 N CA -1.448 51.586 53.050 -0.028 0.000 0.982 146 N CB 0.765 39.210 38.487 -0.069 0.000 1.170 146 N HN 0.420 nan 8.380 nan 0.000 0.474 147 P HA 0.184 nan 4.420 nan 0.000 0.279 147 P C -0.701 176.574 177.300 -0.042 0.000 1.276 147 P CA -0.317 62.766 63.100 -0.028 0.000 0.801 147 P CB 1.246 32.936 31.700 -0.016 0.000 1.127 148 Q N -0.803 118.975 119.800 -0.037 0.000 2.240 148 Q HA 0.559 4.886 4.340 -0.021 0.000 0.260 148 Q C -0.610 175.370 176.000 -0.034 0.000 1.018 148 Q CA -1.129 54.651 55.803 -0.039 0.000 0.898 148 Q CB 1.932 30.649 28.738 -0.035 0.000 1.301 148 Q HN 0.334 nan 8.270 nan 0.000 0.469 149 V N -0.841 119.053 119.914 -0.033 0.000 2.588 149 V HA 0.422 4.530 4.120 -0.021 0.000 0.304 149 V C -0.528 175.552 176.094 -0.023 0.000 1.042 149 V CA -1.139 61.144 62.300 -0.028 0.000 0.877 149 V CB 1.663 33.468 31.823 -0.029 0.000 0.996 149 V HN 0.681 nan 8.190 nan 0.000 0.425 150 N N 3.766 122.454 118.700 -0.020 0.000 2.400 150 N HA 0.209 4.936 4.740 -0.021 0.000 0.278 150 N C 1.066 176.567 175.510 -0.015 0.000 1.247 150 N CA 0.785 53.824 53.050 -0.018 0.000 0.970 150 N CB 1.246 39.723 38.487 -0.016 0.000 1.312 150 N HN 0.978 nan 8.380 nan 0.000 0.488 151 R N 2.086 122.577 120.500 -0.015 0.000 2.313 151 R HA 0.361 4.688 4.340 -0.021 0.000 0.199 151 R C 0.965 177.258 176.300 -0.011 0.000 0.958 151 R CA 0.735 56.827 56.100 -0.013 0.000 1.047 151 R CB -0.703 29.588 30.300 -0.014 0.000 0.955 151 R HN 0.664 nan 8.270 nan 0.000 0.481 160 D N 2.900 123.300 120.400 0.001 0.000 2.412 160 D HA 0.149 4.776 4.640 -0.021 0.000 0.257 160 D C -1.178 175.097 176.300 -0.043 0.000 1.217 160 D CA -0.872 53.135 54.000 0.012 0.000 0.897 160 D CB 1.831 42.655 40.800 0.041 0.000 1.132 160 D HN 0.219 nan 8.370 nan 0.000 0.493 161 P HA 0.070 nan 4.420 nan 0.000 0.255 161 P C -0.511 176.534 177.300 -0.425 0.000 1.248 161 P CA 0.277 63.190 63.100 -0.311 0.000 0.807 161 P CB 0.092 31.491 31.700 -0.502 0.000 1.150 162 Y N -0.564 119.807 120.300 0.118 0.000 2.724 162 Y HA 0.206 4.743 4.550 -0.022 0.000 0.370 162 Y C 1.453 177.396 175.900 0.070 0.000 0.978 162 Y CA -0.547 57.627 58.100 0.124 0.000 1.443 162 Y CB -0.233 38.279 38.460 0.086 0.000 1.386 162 Y HN -0.155 nan 8.280 nan 0.000 0.557 163 I N 1.315 121.941 120.570 0.095 0.000 2.368 163 I HA 0.039 4.196 4.170 -0.021 0.000 0.238 163 I C -1.393 174.741 176.117 0.030 0.000 1.076 163 I CA -0.183 61.142 61.300 0.041 0.000 1.397 163 I CB -1.777 36.209 38.000 -0.024 0.000 1.141 163 I HN 0.091 nan 8.210 nan 0.000 0.430 164 P HA 0.108 nan 4.420 nan 0.000 0.276 164 P C -0.259 177.080 177.300 0.064 0.000 1.244 164 P CA -0.085 62.960 63.100 -0.092 0.000 0.801 164 P CB 1.302 32.793 31.700 -0.348 0.000 1.006 165 V N 1.386 121.342 119.914 0.070 0.000 2.493 165 V HA 0.333 4.441 4.120 -0.021 0.000 0.292 165 V C 1.258 177.525 176.094 0.289 0.000 1.016 165 V CA 1.126 63.469 62.300 0.072 0.000 1.097 165 V CB -0.494 31.215 31.823 -0.189 0.000 0.947 165 V HN 0.890 nan 8.190 nan 0.000 0.479 166 G N 3.339 112.346 108.800 0.345 0.000 2.672 166 G HA2 0.569 4.516 3.960 -0.021 0.000 0.292 166 G HA3 0.569 4.516 3.960 -0.021 0.000 0.292 166 G C -1.190 173.821 174.900 0.185 0.000 1.375 166 G CA -0.729 44.590 45.100 0.364 0.000 0.890 166 G HN 0.472 nan 8.290 nan 0.000 0.476 167 V N 1.625 121.588 119.914 0.081 0.000 2.439 167 V HA 0.091 4.199 4.120 -0.021 0.000 0.271 167 V C 1.296 177.409 176.094 0.032 0.000 1.040 167 V CA -0.163 62.122 62.300 -0.025 0.000 1.002 167 V CB 0.932 32.720 31.823 -0.058 0.000 1.000 167 V HN 0.544 nan 8.190 nan 0.000 0.477 168 V N 4.700 124.501 119.914 -0.188 0.000 2.379 168 V HA 0.049 4.157 4.120 -0.021 0.000 0.243 168 V C 0.717 176.756 176.094 -0.092 0.000 1.035 168 V CA 1.507 63.641 62.300 -0.277 0.000 1.035 168 V CB -0.369 31.173 31.823 -0.468 0.000 0.673 168 V HN 1.029 nan 8.190 nan 0.000 0.457 169 K N -0.315 120.016 120.400 -0.115 0.000 2.562 169 K HA 0.503 4.811 4.320 -0.021 0.000 0.267 169 K C -1.603 174.941 176.600 -0.092 0.000 0.938 169 K CA -0.738 55.508 56.287 -0.069 0.000 0.840 169 K CB 1.660 34.124 32.500 -0.060 0.000 1.390 169 K HN 0.058 nan 8.250 nan 0.000 0.428 170 Q N 1.826 121.607 119.800 -0.031 0.000 2.325 170 Q HA 0.308 4.635 4.340 -0.021 0.000 0.262 170 Q C -0.522 175.515 176.000 0.062 0.000 0.968 170 Q CA -0.735 55.067 55.803 -0.002 0.000 0.877 170 Q CB 2.183 31.005 28.738 0.140 0.000 1.253 170 Q HN 0.824 nan 8.270 nan 0.000 0.448 171 T N -1.390 113.187 114.554 0.039 0.000 2.844 171 T HA 0.302 4.639 4.350 -0.021 0.000 0.274 171 T C 0.574 175.435 174.700 0.269 0.000 0.991 171 T CA -0.666 61.490 62.100 0.093 0.000 0.983 171 T CB 0.821 69.695 68.868 0.010 0.000 1.310 171 T HN 0.412 nan 8.240 nan 0.000 0.596 172 E N -0.074 120.253 120.200 0.212 0.000 2.358 172 E HA 0.181 4.518 4.350 -0.021 0.000 0.195 172 E C 2.103 178.920 176.600 0.362 0.000 1.010 172 E CA 1.029 57.591 56.400 0.270 0.000 0.856 172 E CB -0.254 29.523 29.700 0.128 0.000 0.795 172 E HN 0.747 nan 8.360 nan 0.000 0.504 173 K N 0.423 120.958 120.400 0.225 0.000 2.361 173 K HA 0.481 4.789 4.320 -0.021 0.000 0.194 173 K C 0.889 177.450 176.600 -0.064 0.000 1.032 173 K CA 0.783 57.160 56.287 0.150 0.000 1.048 173 K CB 0.549 33.071 32.500 0.036 0.000 0.842 173 K HN 0.241 nan 8.250 nan 0.000 0.526 174 G N -0.681 107.837 108.800 -0.470 0.000 2.398 174 G HA2 0.338 4.285 3.960 -0.021 0.000 0.251 174 G HA3 0.338 4.285 3.960 -0.021 0.000 0.251 174 G C -1.437 172.834 174.900 -1.049 0.000 1.277 174 G CA -0.220 44.123 45.100 -1.262 0.000 0.927 174 G HN 0.854 nan 8.290 nan 0.000 0.477 175 I N -1.874 118.164 120.570 -0.886 0.000 2.740 175 I HA 0.874 5.031 4.170 -0.021 0.000 0.303 175 I C -0.815 175.032 176.117 -0.450 0.000 1.044 175 I CA -1.430 59.501 61.300 -0.615 0.000 1.064 175 I CB 2.288 39.905 38.000 -0.638 0.000 1.249 175 I HN 0.375 nan 8.210 nan 0.000 0.433 176 V N 5.106 124.822 119.914 -0.331 0.000 2.384 176 V HA 0.498 4.606 4.120 -0.021 0.000 0.287 176 V C 0.157 176.082 176.094 -0.282 0.000 1.020 176 V CA -0.581 61.555 62.300 -0.273 0.000 0.850 176 V CB 1.370 33.068 31.823 -0.207 0.000 0.987 176 V HN 0.650 nan 8.190 nan 0.000 0.436 177 V N 3.008 122.759 119.914 -0.271 0.000 2.667 177 V HA 0.823 4.930 4.120 -0.021 0.000 0.308 177 V C -0.436 175.574 176.094 -0.140 0.000 1.048 177 V CA -0.885 61.274 62.300 -0.235 0.000 0.928 177 V CB 1.852 33.488 31.823 -0.311 0.000 1.004 177 V HN 0.932 nan 8.190 nan 0.000 0.444 178 R N 1.567 121.988 120.500 -0.131 0.000 2.604 178 R HA 0.775 5.102 4.340 -0.021 0.000 0.281 178 R C -0.116 176.265 176.300 0.136 0.000 1.020 178 R CA 0.427 56.503 56.100 -0.039 0.000 0.899 178 R CB 2.001 32.136 30.300 -0.275 0.000 1.205 178 R HN 1.763 nan 8.270 nan 0.000 0.450 179 G N 1.147 110.069 108.800 0.204 0.000 2.302 179 G HA2 0.381 4.328 3.960 -0.021 0.000 0.264 179 G HA3 0.381 4.328 3.960 -0.021 0.000 0.264 179 G C -1.884 173.190 174.900 0.290 0.000 1.335 179 G CA -0.301 44.928 45.100 0.216 0.000 0.982 179 G HN 0.914 nan 8.290 nan 0.000 0.473 180 A N -0.826 122.133 122.820 0.233 0.000 2.606 180 A HA 0.911 5.218 4.320 -0.021 0.000 0.293 180 A C -0.992 176.712 177.584 0.199 0.000 1.082 180 A CA -0.575 51.627 52.037 0.275 0.000 0.685 180 A CB 1.909 20.985 19.000 0.126 0.000 1.284 180 A HN 0.821 nan 8.150 nan 0.000 0.408 181 R N 1.549 122.182 120.500 0.223 0.000 2.494 181 R HA 0.403 4.730 4.340 -0.021 0.000 0.305 181 R C 0.478 176.824 176.300 0.077 0.000 0.959 181 R CA -0.972 55.213 56.100 0.141 0.000 0.864 181 R CB 1.470 31.884 30.300 0.191 0.000 1.159 181 R HN 0.830 nan 8.270 nan 0.000 0.446 182 M N 0.034 119.660 119.600 0.042 0.000 2.279 182 M HA -0.042 4.425 4.480 -0.021 0.000 0.264 182 M C 0.858 177.176 176.300 0.030 0.000 1.062 182 M CA 1.325 56.639 55.300 0.022 0.000 1.099 182 M CB -0.478 32.123 32.600 0.001 0.000 1.394 182 M HN 0.476 nan 8.290 nan 0.000 0.426 183 T N -0.226 114.351 114.554 0.038 0.000 3.012 183 T HA 0.686 5.023 4.350 -0.021 0.000 0.330 183 T C -2.086 172.650 174.700 0.060 0.000 1.321 183 T CA -0.580 61.552 62.100 0.054 0.000 1.067 183 T CB 1.534 70.426 68.868 0.040 0.000 1.235 183 T HN 0.192 nan 8.240 nan 0.000 0.479 184 A N 3.121 126.012 122.820 0.119 0.000 2.402 184 A HA 0.711 5.018 4.320 -0.021 0.000 0.291 184 A C -0.172 177.517 177.584 0.175 0.000 1.051 184 A CA -0.625 51.504 52.037 0.153 0.000 0.716 184 A CB 1.554 20.727 19.000 0.288 0.000 1.223 184 A HN 0.752 nan 8.150 nan 0.000 0.425 185 T N 1.612 116.272 114.554 0.178 0.000 2.875 185 T HA 0.517 4.855 4.350 -0.021 0.000 0.284 185 T C -0.168 174.699 174.700 0.279 0.000 0.995 185 T CA 0.302 62.524 62.100 0.204 0.000 1.060 185 T CB 0.136 69.122 68.868 0.196 0.000 0.967 185 T HN 1.526 nan 8.240 nan 0.000 0.476 186 F N 3.766 123.748 119.950 0.054 0.000 2.685 186 F HA -0.127 4.387 4.527 -0.021 0.000 0.336 186 F C -1.889 173.907 175.800 -0.007 0.000 1.061 186 F CA -0.783 57.235 58.000 0.029 0.000 1.118 186 F CB -0.707 38.300 39.000 0.012 0.000 1.436 186 F HN 0.439 nan 8.300 nan 0.000 0.816 187 P HA -0.042 nan 4.420 nan 0.000 0.242 187 P C 1.046 177.912 177.300 -0.724 0.000 1.197 187 P CA 0.533 63.290 63.100 -0.572 0.000 0.765 187 P CB 0.146 31.530 31.700 -0.525 0.000 0.936 188 L N -0.310 120.407 121.223 -0.843 0.000 2.873 188 L HA 0.251 4.578 4.340 -0.021 0.000 0.252 188 L C 1.159 177.650 176.870 -0.632 0.000 1.266 188 L CA -0.354 54.080 54.840 -0.676 0.000 1.111 188 L CB -1.935 39.875 42.059 -0.415 0.000 1.440 188 L HN -0.075 nan 8.230 nan 0.000 0.427 189 A N -0.787 121.686 122.820 -0.578 0.000 2.269 189 A HA 0.439 4.746 4.320 -0.021 0.000 0.327 189 A C 0.932 178.474 177.584 -0.069 0.000 1.112 189 A CA -0.527 51.387 52.037 -0.204 0.000 0.865 189 A CB 1.001 19.929 19.000 -0.120 0.000 1.227 189 A HN 0.311 nan 8.150 nan 0.000 0.498 190 D N -0.149 120.297 120.400 0.077 0.000 2.213 190 D HA 0.014 4.641 4.640 -0.021 0.000 0.205 190 D C -0.077 176.289 176.300 0.111 0.000 0.961 190 D CA 1.051 55.098 54.000 0.077 0.000 0.853 190 D CB 0.433 41.300 40.800 0.113 0.000 0.967 190 D HN 0.564 nan 8.370 nan 0.000 0.496 191 E N 0.357 120.649 120.200 0.153 0.000 2.336 191 E HA 0.450 4.787 4.350 -0.021 0.000 0.267 191 E C -1.118 175.601 176.600 0.199 0.000 0.906 191 E CA -0.795 55.740 56.400 0.225 0.000 0.781 191 E CB 3.461 33.373 29.700 0.353 0.000 1.261 191 E HN -0.196 nan 8.360 nan 0.000 0.436 192 V N 2.576 122.627 119.914 0.228 0.000 2.588 192 V HA 0.348 4.456 4.120 -0.021 0.000 0.304 192 V C -1.578 174.581 176.094 0.108 0.000 1.042 192 V CA -0.732 61.693 62.300 0.209 0.000 0.877 192 V CB 1.428 33.452 31.823 0.336 0.000 0.996 192 V HN 0.398 nan 8.190 nan 0.000 0.425 193 L N 7.455 128.655 121.223 -0.037 0.000 2.289 193 L HA 0.583 4.910 4.340 -0.021 0.000 0.285 193 L C -0.283 176.375 176.870 -0.352 0.000 1.049 193 L CA -0.012 54.574 54.840 -0.423 0.000 0.804 193 L CB 1.355 42.796 42.059 -1.030 0.000 1.195 193 L HN 0.545 nan 8.230 nan 0.000 0.428 194 I N 4.794 125.116 120.570 -0.414 0.000 2.620 194 I HA 0.321 4.478 4.170 -0.021 0.000 0.280 194 I C -0.400 175.734 176.117 0.028 0.000 1.143 194 I CA 0.033 61.114 61.300 -0.364 0.000 1.163 194 I CB -0.481 36.881 38.000 -1.065 0.000 1.461 194 I HN 0.159 nan 8.210 nan 0.000 0.530 195 F N 3.483 123.481 119.950 0.079 0.000 2.461 195 F HA 0.632 5.146 4.527 -0.022 0.000 0.337 195 F C -1.753 174.217 175.800 0.283 0.000 1.079 195 F CA -3.216 54.925 58.000 0.236 0.000 1.032 195 F CB -0.358 38.870 39.000 0.381 0.000 1.327 195 F HN 0.073 nan 8.300 nan 0.000 0.491 196 P HA 0.079 nan 4.420 nan 0.000 0.264 196 P C -0.097 177.446 177.300 0.405 0.000 1.183 196 P CA 0.665 64.028 63.100 0.438 0.000 0.763 196 P CB 0.839 32.810 31.700 0.451 0.000 0.807 197 S N 1.499 117.349 115.700 0.250 0.000 3.576 197 S HA 0.194 4.651 4.470 -0.021 0.000 0.179 197 S C -0.128 174.544 174.600 0.120 0.000 0.977 197 S CA -0.050 58.252 58.200 0.170 0.000 1.189 197 S CB -0.275 63.003 63.200 0.130 0.000 1.443 197 S HN 0.358 nan 8.310 nan 0.000 0.874 198 T N 3.660 118.265 114.554 0.086 0.000 2.908 198 T HA 0.239 4.576 4.350 -0.021 0.000 0.301 198 T C -0.139 174.607 174.700 0.077 0.000 1.019 198 T CA 0.089 62.225 62.100 0.061 0.000 1.152 198 T CB 0.032 68.917 68.868 0.028 0.000 0.966 198 T HN 0.421 nan 8.240 nan 0.000 0.540 199 L N 4.741 126.006 121.223 0.069 0.000 2.559 199 L HA 0.141 4.469 4.340 -0.021 0.000 0.282 199 L C -0.433 176.482 176.870 0.075 0.000 1.232 199 L CA 0.554 55.440 54.840 0.077 0.000 0.885 199 L CB -0.124 41.973 42.059 0.063 0.000 1.131 199 L HN 0.528 nan 8.230 nan 0.000 0.498 200 L N 5.164 126.443 121.223 0.093 0.000 2.289 200 L HA 0.366 4.693 4.340 -0.021 0.000 0.285 200 L C 0.125 177.045 176.870 0.084 0.000 1.049 200 L CA -0.632 54.267 54.840 0.098 0.000 0.804 200 L CB 1.395 43.529 42.059 0.126 0.000 1.195 200 L HN 0.656 nan 8.230 nan 0.000 0.428 201 Q N 1.618 121.465 119.800 0.079 0.000 2.256 201 Q HA 0.544 4.872 4.340 -0.021 0.000 0.232 201 Q C -0.161 175.881 176.000 0.071 0.000 0.965 201 Q CA -0.282 55.560 55.803 0.066 0.000 0.908 201 Q CB 1.621 30.391 28.738 0.054 0.000 1.209 201 Q HN 0.680 nan 8.270 nan 0.000 0.489 202 A N 0.446 123.300 122.820 0.057 0.000 2.498 202 A HA 0.443 4.750 4.320 -0.021 0.000 0.239 202 A C 1.072 178.687 177.584 0.053 0.000 1.068 202 A CA 0.702 52.770 52.037 0.051 0.000 0.766 202 A CB -0.718 18.306 19.000 0.039 0.000 1.003 202 A HN 1.133 nan 8.150 nan 0.000 0.497 203 G N 0.834 109.663 108.800 0.048 0.000 2.199 203 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.254 203 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.254 203 G C 0.773 175.706 174.900 0.054 0.000 0.982 203 G CA 0.618 45.743 45.100 0.041 0.000 0.632 203 G HN 1.263 nan 8.290 nan 0.000 0.529 204 S N 0.747 116.503 115.700 0.093 0.000 2.677 204 S HA 0.314 4.771 4.470 -0.021 0.000 0.246 204 S C 1.524 176.177 174.600 0.088 0.000 1.005 204 S CA 0.639 58.938 58.200 0.165 0.000 1.062 204 S CB 0.307 63.665 63.200 0.264 0.000 0.778 204 S HN 0.504 nan 8.310 nan 0.000 0.461 205 E N 2.253 122.462 120.200 0.015 0.000 2.130 205 E HA -0.187 4.150 4.350 -0.021 0.000 0.196 205 E C 1.803 178.359 176.600 -0.074 0.000 0.998 205 E CA 0.972 57.371 56.400 -0.000 0.000 0.806 205 E CB -0.114 29.587 29.700 0.001 0.000 0.738 205 E HN 0.454 nan 8.360 nan 0.000 0.459 206 K N -0.410 119.840 120.400 -0.250 0.000 2.281 206 K HA -0.167 4.141 4.320 -0.021 0.000 0.203 206 K C 0.597 176.923 176.600 -0.457 0.000 1.046 206 K CA 1.126 57.160 56.287 -0.423 0.000 0.938 206 K CB 0.025 32.108 32.500 -0.695 0.000 0.737 206 K HN 0.252 nan 8.250 nan 0.000 0.458 207 Y N -1.047 119.286 120.300 0.056 0.000 2.445 207 Y HA 0.343 4.880 4.550 -0.021 0.000 0.247 207 Y C 0.579 176.528 175.900 0.081 0.000 1.129 207 Y CA -0.365 57.773 58.100 0.064 0.000 1.251 207 Y CB 0.467 38.956 38.460 0.047 0.000 1.176 207 Y HN -0.029 nan 8.280 nan 0.000 0.522 208 A N 2.700 125.620 122.820 0.167 0.000 2.990 208 A HA 0.559 4.867 4.320 -0.021 0.000 0.282 208 A C -0.124 177.546 177.584 0.144 0.000 1.688 208 A CA -0.156 51.975 52.037 0.156 0.000 1.391 208 A CB -1.509 17.565 19.000 0.124 0.000 1.112 208 A HN 0.462 nan 8.150 nan 0.000 0.588 209 L N -1.864 119.462 121.223 0.172 0.000 2.469 209 L HA 1.032 5.359 4.340 -0.021 0.000 0.256 209 L C -0.624 176.375 176.870 0.216 0.000 1.006 209 L CA -1.097 53.849 54.840 0.176 0.000 0.832 209 L CB 2.177 44.339 42.059 0.171 0.000 1.421 209 L HN 0.334 nan 8.230 nan 0.000 0.410 210 A N 1.877 124.821 122.820 0.206 0.000 2.398 210 A HA 0.924 5.231 4.320 -0.021 0.000 0.301 210 A C -1.133 176.549 177.584 0.164 0.000 1.041 210 A CA -0.413 51.755 52.037 0.218 0.000 0.711 210 A CB 1.202 20.326 19.000 0.208 0.000 1.240 210 A HN 0.990 nan 8.150 nan 0.000 0.420 211 F N -0.513 119.487 119.950 0.084 0.000 2.779 211 F HA 0.913 5.428 4.527 -0.021 0.000 0.316 211 F C -0.373 175.400 175.800 -0.045 0.000 1.164 211 F CA -0.790 56.998 58.000 -0.354 0.000 0.924 211 F CB 1.095 39.856 39.000 -0.399 0.000 1.348 211 F HN 1.002 nan 8.300 nan 0.000 0.467 212 A N 1.319 124.104 122.820 -0.057 0.000 2.454 212 A HA 0.936 5.243 4.320 -0.021 0.000 0.302 212 A C -1.824 175.841 177.584 0.136 0.000 1.079 212 A CA -0.866 51.182 52.037 0.018 0.000 0.731 212 A CB 1.735 20.612 19.000 -0.205 0.000 1.299 212 A HN 0.882 nan 8.150 nan 0.000 0.413 213 L N 0.741 122.098 121.223 0.222 0.000 2.469 213 L HA 0.488 4.815 4.340 -0.021 0.000 0.256 213 L C -2.755 174.257 176.870 0.237 0.000 1.006 213 L CA -2.170 52.807 54.840 0.228 0.000 0.832 213 L CB 2.964 45.185 42.059 0.270 0.000 1.421 213 L HN 0.397 nan 8.230 nan 0.000 0.410 214 P HA 0.087 nan 4.420 nan 0.000 0.275 214 P C 0.509 177.905 177.300 0.160 0.000 1.228 214 P CA -0.297 62.912 63.100 0.182 0.000 0.786 214 P CB 0.712 32.497 31.700 0.141 0.000 0.927 215 T N -2.362 112.271 114.554 0.131 0.000 3.098 215 T HA -0.103 4.235 4.350 -0.021 0.000 0.266 215 T C 1.222 175.998 174.700 0.127 0.000 1.145 215 T CA 1.219 63.408 62.100 0.148 0.000 1.092 215 T CB -0.830 67.987 68.868 -0.085 0.000 0.908 215 T HN 0.404 nan 8.240 nan 0.000 0.526 216 S N -0.039 115.698 115.700 0.061 0.000 2.556 216 S HA 0.150 4.607 4.470 -0.021 0.000 0.216 216 S C 0.687 175.295 174.600 0.013 0.000 0.970 216 S CA -0.560 57.653 58.200 0.021 0.000 0.912 216 S CB -0.604 62.593 63.200 -0.005 0.000 0.790 216 S HN 0.390 nan 8.310 nan 0.000 0.504 217 T N 5.295 119.869 114.554 0.032 0.000 2.905 217 T HA 0.152 4.489 4.350 -0.021 0.000 0.299 217 T C -2.605 172.066 174.700 -0.049 0.000 1.024 217 T CA -0.237 61.866 62.100 0.005 0.000 1.151 217 T CB 0.129 69.016 68.868 0.032 0.000 0.987 217 T HN 0.215 nan 8.240 nan 0.000 0.535 218 P HA 0.227 nan 4.420 nan 0.000 0.263 218 P C 1.011 178.258 177.300 -0.088 0.000 1.195 218 P CA 0.756 63.820 63.100 -0.060 0.000 0.762 218 P CB 0.331 32.014 31.700 -0.029 0.000 0.799 219 G N 2.108 110.817 108.800 -0.151 0.000 2.217 219 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.246 219 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.246 219 G C -0.257 174.464 174.900 -0.297 0.000 0.990 219 G CA -0.281 44.742 45.100 -0.130 0.000 0.627 219 G HN 0.574 nan 8.290 nan 0.000 0.522 220 L N 2.857 123.836 121.223 -0.407 0.000 2.276 220 L HA 0.723 5.050 4.340 -0.021 0.000 0.286 220 L C -0.260 176.230 176.870 -0.633 0.000 1.061 220 L CA -0.949 53.589 54.840 -0.504 0.000 0.807 220 L CB 0.494 42.362 42.059 -0.318 0.000 1.177 220 L HN 0.257 nan 8.230 nan 0.000 0.429 221 H N 5.415 124.256 119.070 -0.383 0.000 2.600 221 H HA 0.370 4.913 4.556 -0.022 0.000 0.357 221 H C -1.371 173.730 175.328 -0.378 0.000 1.106 221 H CA -0.340 55.611 56.048 -0.162 0.000 1.193 221 H CB 1.441 31.125 29.762 -0.131 0.000 1.594 221 H HN 0.462 nan 8.280 nan 0.000 0.526 222 F N 1.885 121.958 119.950 0.205 0.000 2.347 222 F HA 0.241 4.754 4.527 -0.022 0.000 0.366 222 F C 0.181 176.108 175.800 0.210 0.000 1.107 222 F CA -0.750 57.324 58.000 0.123 0.000 1.058 222 F CB 1.362 40.396 39.000 0.055 0.000 1.236 222 F HN 0.123 nan 8.300 nan 0.000 0.456 223 V N 3.371 123.423 119.914 0.230 0.000 2.350 223 V HA 0.208 4.315 4.120 -0.021 0.000 0.276 223 V C 0.194 176.411 176.094 0.205 0.000 1.028 223 V CA -0.930 61.485 62.300 0.192 0.000 0.860 223 V CB 0.775 32.605 31.823 0.012 0.000 0.990 223 V HN 0.832 nan 8.190 nan 0.000 0.453 224 C N 5.691 125.153 119.300 0.270 0.000 2.657 224 C HA 0.456 4.904 4.460 -0.021 0.000 0.404 224 C C 1.100 176.188 174.990 0.163 0.000 1.291 224 C CA -0.616 58.572 59.018 0.283 0.000 2.218 224 C CB 0.015 28.061 27.740 0.510 0.000 2.687 224 C HN 1.048 nan 8.230 nan 0.000 0.634 225 R N 1.163 121.765 120.500 0.169 0.000 2.606 225 R HA 0.610 4.937 4.340 -0.021 0.000 0.249 225 R C -0.321 176.062 176.300 0.138 0.000 1.127 225 R CA -0.609 55.553 56.100 0.104 0.000 1.133 225 R CB 0.280 30.637 30.300 0.095 0.000 1.243 225 R HN 0.579 nan 8.270 nan 0.000 0.558 226 E N 0.490 120.745 120.200 0.091 0.000 2.502 226 E HA 0.080 4.417 4.350 -0.021 0.000 0.261 226 E C -0.758 175.959 176.600 0.194 0.000 0.974 226 E CA 0.492 56.967 56.400 0.124 0.000 0.936 226 E CB 0.520 30.266 29.700 0.077 0.000 0.926 226 E HN 0.641 nan 8.360 nan 0.000 0.459 227 A N 4.777 127.769 122.820 0.286 0.000 2.425 227 A HA 0.270 4.578 4.320 -0.021 0.000 0.249 227 A C 0.364 177.986 177.584 0.063 0.000 1.084 227 A CA -0.222 51.881 52.037 0.111 0.000 0.781 227 A CB 0.283 19.245 19.000 -0.063 0.000 1.019 227 A HN 0.762 nan 8.150 nan 0.000 0.490 228 L N 2.758 124.004 121.223 0.038 0.000 2.910 228 L HA 0.138 4.465 4.340 -0.021 0.000 0.252 228 L C -0.401 176.484 176.870 0.025 0.000 1.195 228 L CA -0.164 54.715 54.840 0.064 0.000 1.003 228 L CB 0.331 42.463 42.059 0.121 0.000 1.328 228 L HN 0.448 nan 8.230 nan 0.000 0.540 229 V N 1.181 121.061 119.914 -0.056 0.000 2.415 229 V HA 0.088 4.195 4.120 -0.021 0.000 0.267 229 V C 1.588 177.572 176.094 -0.183 0.000 1.042 229 V CA 0.449 62.673 62.300 -0.128 0.000 1.000 229 V CB 0.817 32.545 31.823 -0.158 0.000 1.015 229 V HN 0.451 nan 8.190 nan 0.000 0.478 230 G N 3.513 112.135 108.800 -0.297 0.000 2.448 230 G HA2 0.411 4.358 3.960 -0.021 0.000 0.218 230 G HA3 0.411 4.358 3.960 -0.021 0.000 0.218 230 G C 0.627 174.979 174.900 -0.913 0.000 1.135 230 G CA 0.770 45.492 45.100 -0.630 0.000 0.784 230 G HN 1.191 nan 8.290 nan 0.000 0.543 231 G N -1.204 107.237 108.800 -0.598 0.000 2.327 231 G HA2 0.288 4.236 3.960 -0.021 0.000 0.291 231 G HA3 0.288 4.236 3.960 -0.021 0.000 0.291 231 G C -0.764 174.106 174.900 -0.050 0.000 1.290 231 G CA 0.113 45.076 45.100 -0.229 0.000 0.857 231 G HN -0.110 nan 8.290 nan 0.000 0.520 232 D N -0.201 120.221 120.400 0.037 0.000 2.367 232 D HA 0.142 4.769 4.640 -0.021 0.000 0.207 232 D C 1.372 177.727 176.300 0.092 0.000 1.034 232 D CA 0.692 54.717 54.000 0.043 0.000 0.861 232 D CB 0.757 41.570 40.800 0.022 0.000 0.943 232 D HN 0.335 nan 8.370 nan 0.000 0.515 233 S N 2.370 118.169 115.700 0.164 0.000 2.516 233 S HA 0.081 4.538 4.470 -0.021 0.000 0.282 233 S C -1.354 173.347 174.600 0.167 0.000 1.286 233 S CA -1.144 57.157 58.200 0.167 0.000 1.066 233 S CB 1.308 64.626 63.200 0.197 0.000 0.884 233 S HN -0.062 nan 8.310 nan 0.000 0.491 234 P HA -0.036 nan 4.420 nan 0.000 0.225 234 P C 1.196 178.552 177.300 0.093 0.000 1.156 234 P CA 0.604 63.755 63.100 0.086 0.000 0.787 234 P CB 0.004 31.741 31.700 0.061 0.000 0.802 235 F N 1.954 121.905 119.950 0.003 0.000 2.128 235 F HA -0.092 4.423 4.527 -0.020 0.000 0.295 235 F C 1.642 177.422 175.800 -0.034 0.000 1.100 235 F CA 1.660 59.653 58.000 -0.012 0.000 1.260 235 F CB -0.448 38.544 39.000 -0.014 0.000 1.009 235 F HN -0.238 nan 8.300 nan 0.000 0.476 236 D N -1.318 119.161 120.400 0.130 0.000 2.162 236 D HA -0.057 4.570 4.640 -0.021 0.000 0.203 236 D C 0.238 176.234 176.300 -0.507 0.000 0.967 236 D CA 1.456 55.340 54.000 -0.194 0.000 0.840 236 D CB -0.239 40.438 40.800 -0.204 0.000 0.972 236 D HN 0.436 nan 8.370 nan 0.000 0.482 237 H N -1.066 118.074 119.070 0.117 0.000 2.439 237 H HA 0.179 4.722 4.556 -0.022 0.000 0.228 237 H C -1.792 173.521 175.328 -0.025 0.000 1.423 237 H CA -1.189 54.913 56.048 0.090 0.000 1.386 237 H CB 1.360 31.167 29.762 0.074 0.000 1.641 237 H HN -0.038 nan 8.280 nan 0.000 0.508 238 P HA -0.211 nan 4.420 nan 0.000 0.218 238 P C 0.834 178.064 177.300 -0.116 0.000 1.146 238 P CA 1.363 64.433 63.100 -0.049 0.000 0.820 238 P CB 0.943 32.602 31.700 -0.069 0.000 0.778 239 L N -0.786 120.313 121.223 -0.207 0.000 2.515 239 L HA 0.056 4.383 4.340 -0.021 0.000 0.202 239 L C 2.775 179.203 176.870 -0.737 0.000 1.056 239 L CA 1.089 55.673 54.840 -0.425 0.000 0.847 239 L CB -0.845 40.950 42.059 -0.440 0.000 1.131 239 L HN -0.046 nan 8.230 nan 0.000 0.484 240 S N -0.280 114.939 115.700 -0.802 0.000 2.442 240 S HA -0.150 4.307 4.470 -0.021 0.000 0.236 240 S C 1.969 176.366 174.600 -0.338 0.000 1.007 240 S CA 1.194 58.949 58.200 -0.740 0.000 0.965 240 S CB -0.506 62.471 63.200 -0.373 0.000 0.773 240 S HN 0.479 nan 8.310 nan 0.000 0.504 241 S N 2.169 117.747 115.700 -0.202 0.000 2.522 241 S HA 0.052 4.509 4.470 -0.021 0.000 0.227 241 S C 1.713 176.247 174.600 -0.111 0.000 0.986 241 S CA 0.338 58.472 58.200 -0.109 0.000 0.929 241 S CB -0.389 62.802 63.200 -0.015 0.000 0.769 241 S HN 0.898 nan 8.310 nan 0.000 0.529 242 R N -0.372 120.030 120.500 -0.162 0.000 2.635 242 R HA 0.320 4.647 4.340 -0.021 0.000 0.241 242 R C 0.068 176.292 176.300 -0.127 0.000 0.941 242 R CA 0.262 56.291 56.100 -0.119 0.000 1.014 242 R CB 0.354 30.593 30.300 -0.102 0.000 1.517 242 R HN 0.333 nan 8.270 nan 0.000 0.594 243 V N 1.650 121.444 119.914 -0.199 0.000 3.006 243 V HA 0.215 4.322 4.120 -0.021 0.000 0.357 243 V C -0.057 176.071 176.094 0.057 0.000 1.377 243 V CA -0.323 61.914 62.300 -0.106 0.000 1.198 243 V CB 0.678 32.449 31.823 -0.086 0.000 1.216 243 V HN 0.157 nan 8.190 nan 0.000 0.520 244 E N 1.662 121.879 120.200 0.027 0.000 1.941 244 E HA 0.167 4.504 4.350 -0.021 0.000 0.275 244 E C 0.708 177.388 176.600 0.135 0.000 1.113 244 E CA 0.058 56.551 56.400 0.156 0.000 0.878 244 E CB 0.888 30.621 29.700 0.054 0.000 1.070 244 E HN 0.582 nan 8.360 nan 0.000 0.399 245 E N 2.927 123.211 120.200 0.141 0.000 2.274 245 E HA -0.072 4.265 4.350 -0.021 0.000 0.194 245 E C 0.407 177.153 176.600 0.244 0.000 0.996 245 E CA 0.101 56.626 56.400 0.209 0.000 0.840 245 E CB -0.065 29.698 29.700 0.104 0.000 0.772 245 E HN 0.409 nan 8.360 nan 0.000 0.491 246 M N 0.857 120.557 119.600 0.167 0.000 5.524 246 M HA -0.156 4.311 4.480 -0.021 0.000 0.157 246 M C -2.129 174.274 176.300 0.173 0.000 1.242 246 M CA 0.382 55.789 55.300 0.179 0.000 1.183 246 M CB 0.195 32.958 32.600 0.272 0.000 1.091 246 M HN -0.026 nan 8.290 nan 0.000 0.190 247 D N 3.537 124.036 120.400 0.165 0.000 2.619 247 D HA 0.769 5.396 4.640 -0.021 0.000 0.241 247 D C -1.064 175.342 176.300 0.176 0.000 1.087 247 D CA -0.137 53.956 54.000 0.156 0.000 0.851 247 D CB 1.588 42.462 40.800 0.123 0.000 1.474 247 D HN 0.793 nan 8.370 nan 0.000 0.478 248 C N 0.953 120.366 119.300 0.188 0.000 2.898 248 C HA 0.463 4.910 4.460 -0.021 0.000 0.304 248 C C -0.462 174.618 174.990 0.150 0.000 1.237 248 C CA -0.819 58.324 59.018 0.209 0.000 1.529 248 C CB 1.716 29.658 27.740 0.338 0.000 2.021 248 C HN 0.606 nan 8.230 nan 0.000 0.474 249 L N 2.619 123.902 121.223 0.099 0.000 2.349 249 L HA 0.714 5.041 4.340 -0.021 0.000 0.275 249 L C -0.557 176.297 176.870 -0.028 0.000 1.115 249 L CA 0.441 55.301 54.840 0.032 0.000 0.820 249 L CB 0.855 42.914 42.059 0.001 0.000 1.135 249 L HN 0.520 nan 8.230 nan 0.000 0.445 250 V N 6.897 126.762 119.914 -0.081 0.000 2.357 250 V HA 0.443 4.550 4.120 -0.021 0.000 0.284 250 V C 0.192 176.121 176.094 -0.276 0.000 1.018 250 V CA -0.419 61.689 62.300 -0.319 0.000 0.841 250 V CB 1.071 32.702 31.823 -0.320 0.000 0.991 250 V HN 0.644 nan 8.190 nan 0.000 0.437 251 I N 4.880 125.218 120.570 -0.387 0.000 2.377 251 I HA 0.476 4.633 4.170 -0.021 0.000 0.293 251 I C -0.922 174.961 176.117 -0.389 0.000 0.987 251 I CA -0.253 60.919 61.300 -0.214 0.000 1.185 251 I CB 1.553 39.484 38.000 -0.116 0.000 1.341 251 I HN 0.440 nan 8.210 nan 0.000 0.455 252 F N 3.735 123.675 119.950 -0.017 0.000 2.325 252 F HA 0.222 4.736 4.527 -0.022 0.000 0.369 252 F C 0.128 175.924 175.800 -0.006 0.000 1.095 252 F CA -0.713 57.281 58.000 -0.011 0.000 1.082 252 F CB 0.825 39.834 39.000 0.015 0.000 1.289 252 F HN 0.360 nan 8.300 nan 0.000 0.462 253 D N 4.291 124.758 120.400 0.111 0.000 2.500 253 D HA 0.105 4.732 4.640 -0.021 0.000 0.219 253 D C -0.307 176.013 176.300 0.033 0.000 1.137 253 D CA -0.176 53.868 54.000 0.074 0.000 0.946 253 D CB -0.037 40.825 40.800 0.104 0.000 1.022 253 D HN 0.413 nan 8.370 nan 0.000 0.518 254 D N 1.988 122.386 120.400 -0.002 0.000 2.735 254 D HA -0.154 4.473 4.640 -0.021 0.000 0.235 254 D C -0.421 175.852 176.300 -0.045 0.000 1.175 254 D CA 0.392 54.357 54.000 -0.059 0.000 0.683 254 D CB -0.863 39.897 40.800 -0.068 0.000 1.008 254 D HN 0.154 nan 8.370 nan 0.000 0.416 255 V N 1.070 120.978 119.914 -0.009 0.000 2.530 255 V HA 0.164 4.271 4.120 -0.021 0.000 0.282 255 V C 0.779 176.808 176.094 -0.108 0.000 1.048 255 V CA -0.738 61.556 62.300 -0.010 0.000 0.997 255 V CB 1.570 33.473 31.823 0.134 0.000 0.987 255 V HN 0.238 nan 8.190 nan 0.000 0.477 256 L N 7.272 128.426 121.223 -0.116 0.000 2.281 256 L HA 0.451 4.778 4.340 -0.021 0.000 0.285 256 L C -0.230 176.507 176.870 -0.222 0.000 1.074 256 L CA 0.444 55.177 54.840 -0.180 0.000 0.817 256 L CB 1.181 43.159 42.059 -0.134 0.000 1.168 256 L HN 0.431 nan 8.230 nan 0.000 0.434 257 V N 8.039 127.735 119.914 -0.363 0.000 2.328 257 V HA 0.408 4.515 4.120 -0.021 0.000 0.278 257 V C -2.051 173.793 176.094 -0.418 0.000 1.021 257 V CA -1.620 60.425 62.300 -0.425 0.000 0.838 257 V CB 1.119 32.487 31.823 -0.757 0.000 0.999 257 V HN 0.731 nan 8.190 nan 0.000 0.447 258 P HA 0.053 nan 4.420 nan 0.000 0.268 258 P C 0.296 177.488 177.300 -0.179 0.000 1.205 258 P CA 0.109 63.094 63.100 -0.192 0.000 0.771 258 P CB 0.515 32.170 31.700 -0.075 0.000 0.858 259 W N 2.000 123.265 121.300 -0.059 0.000 2.325 259 W HA -0.221 4.426 4.660 -0.021 0.000 0.299 259 W C 2.105 178.624 176.519 0.001 0.000 1.215 259 W CA 1.311 58.647 57.345 -0.015 0.000 1.244 259 W CB -0.451 29.036 29.460 0.046 0.000 1.140 259 W HN 0.515 nan 8.180 nan 0.000 0.523 260 E N 0.361 120.700 120.200 0.232 0.000 2.401 260 E HA -0.161 4.176 4.350 -0.021 0.000 0.199 260 E C 1.620 178.273 176.600 0.089 0.000 1.023 260 E CA 0.946 57.453 56.400 0.178 0.000 0.859 260 E CB -0.351 29.428 29.700 0.132 0.000 0.780 260 E HN 0.308 nan 8.360 nan 0.000 0.523 261 R N 0.583 121.029 120.500 -0.089 0.000 2.468 261 R HA 0.238 4.566 4.340 -0.021 0.000 0.280 261 R C -0.639 175.155 176.300 -0.842 0.000 0.963 261 R CA -0.237 55.641 56.100 -0.370 0.000 1.083 261 R CB 1.251 31.408 30.300 -0.239 0.000 1.200 261 R HN -0.020 nan 8.270 nan 0.000 0.541 262 V N 1.601 121.173 119.914 -0.569 0.000 2.432 262 V HA 0.155 4.262 4.120 -0.021 0.000 0.275 262 V C 0.116 175.730 176.094 -0.801 0.000 1.043 262 V CA 0.018 61.906 62.300 -0.687 0.000 0.925 262 V CB 1.111 32.662 31.823 -0.453 0.000 0.985 262 V HN 0.156 nan 8.190 nan 0.000 0.466 263 F N 3.907 123.602 119.950 -0.426 0.000 2.637 263 F HA 0.499 5.013 4.527 -0.022 0.000 0.284 263 F C 0.579 176.207 175.800 -0.287 0.000 1.105 263 F CA -0.299 57.457 58.000 -0.406 0.000 1.356 263 F CB 0.242 38.969 39.000 -0.456 0.000 1.096 263 F HN 0.198 nan 8.300 nan 0.000 0.616 264 I N 1.093 121.583 120.570 -0.132 0.000 2.656 264 I HA 0.384 4.541 4.170 -0.021 0.000 0.292 264 I C -1.810 174.288 176.117 -0.032 0.000 1.144 264 I CA -0.927 60.408 61.300 0.058 0.000 1.038 264 I CB 3.050 41.171 38.000 0.203 0.000 1.244 264 I HN -0.267 nan 8.210 nan 0.000 0.420 265 L N 5.416 126.713 121.223 0.123 0.000 2.441 265 L HA 0.680 5.007 4.340 -0.021 0.000 0.270 265 L C 0.486 177.464 176.870 0.180 0.000 0.973 265 L CA 0.281 55.212 54.840 0.151 0.000 0.842 265 L CB 1.698 43.915 42.059 0.263 0.000 1.239 265 L HN 0.808 nan 8.230 nan 0.000 0.406 266 G N 2.815 111.685 108.800 0.116 0.000 2.225 266 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.267 266 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.267 266 G C 0.077 175.029 174.900 0.087 0.000 1.024 266 G CA 0.543 45.695 45.100 0.087 0.000 0.784 266 G HN 0.740 nan 8.290 nan 0.000 0.507 267 N N -0.061 118.699 118.700 0.100 0.000 2.569 267 N HA 0.428 5.156 4.740 -0.021 0.000 0.254 267 N C 1.464 177.025 175.510 0.084 0.000 1.004 267 N CA -0.003 53.095 53.050 0.080 0.000 0.904 267 N CB 1.676 40.207 38.487 0.072 0.000 1.165 267 N HN -0.059 nan 8.380 nan 0.000 0.513 268 V N 2.922 122.882 119.914 0.077 0.000 2.220 268 V HA -0.194 3.913 4.120 -0.021 0.000 0.246 268 V C 2.103 178.251 176.094 0.089 0.000 1.049 268 V CA 1.540 63.893 62.300 0.088 0.000 1.003 268 V CB -0.219 31.650 31.823 0.077 0.000 0.634 268 V HN 0.606 nan 8.190 nan 0.000 0.444 269 E N -0.251 119.991 120.200 0.070 0.000 2.153 269 E HA -0.160 4.177 4.350 -0.021 0.000 0.194 269 E C 2.203 178.857 176.600 0.090 0.000 0.988 269 E CA 1.007 57.450 56.400 0.073 0.000 0.811 269 E CB -0.316 29.414 29.700 0.050 0.000 0.746 269 E HN 0.512 nan 8.360 nan 0.000 0.466 270 L N -0.089 121.168 121.223 0.058 0.000 2.046 270 L HA -0.237 4.091 4.340 -0.021 0.000 0.208 270 L C 2.609 179.578 176.870 0.164 0.000 1.077 270 L CA 1.039 55.904 54.840 0.042 0.000 0.747 270 L CB -0.328 41.686 42.059 -0.075 0.000 0.896 270 L HN 0.231 nan 8.230 nan 0.000 0.432 271 C N -0.119 119.272 119.300 0.151 0.000 2.436 271 C HA -0.143 4.304 4.460 -0.021 0.000 0.277 271 C C 2.556 177.667 174.990 0.203 0.000 1.241 271 C CA 0.708 59.839 59.018 0.188 0.000 1.721 271 C CB -1.175 26.675 27.740 0.183 0.000 2.043 271 C HN 0.590 nan 8.230 nan 0.000 0.472 272 N N 1.627 120.429 118.700 0.170 0.000 2.205 272 N HA -0.092 4.636 4.740 -0.021 0.000 0.186 272 N C 1.049 176.655 175.510 0.160 0.000 1.015 272 N CA 1.137 54.283 53.050 0.160 0.000 0.862 272 N CB -0.550 38.010 38.487 0.121 0.000 0.986 272 N HN 0.623 nan 8.380 nan 0.000 0.429 273 N N 0.187 118.984 118.700 0.162 0.000 2.236 273 N HA 0.176 4.904 4.740 -0.021 0.000 0.196 273 N C 1.375 176.889 175.510 0.007 0.000 1.114 273 N CA 0.120 53.243 53.050 0.122 0.000 0.859 273 N CB 0.351 38.928 38.487 0.150 0.000 0.982 273 N HN 0.117 nan 8.380 nan 0.000 0.493 274 A N 1.010 123.848 122.820 0.030 0.000 1.859 274 A HA -0.221 4.086 4.320 -0.021 0.000 0.218 274 A C 1.780 179.204 177.584 -0.268 0.000 1.209 274 A CA 1.371 53.241 52.037 -0.277 0.000 0.639 274 A CB -1.100 17.841 19.000 -0.098 0.000 0.835 274 A HN 0.257 nan 8.150 nan 0.000 0.450 275 Y N -0.248 120.083 120.300 0.051 0.000 2.128 275 Y HA -0.160 4.378 4.550 -0.020 0.000 0.284 275 Y C 2.968 178.890 175.900 0.036 0.000 1.154 275 Y CA 1.462 59.648 58.100 0.142 0.000 1.149 275 Y CB -0.489 38.081 38.460 0.184 0.000 0.976 275 Y HN 0.364 nan 8.280 nan 0.000 0.505 276 A N -0.135 122.768 122.820 0.138 0.000 1.855 276 A HA -0.093 4.214 4.320 -0.021 0.000 0.215 276 A C 2.436 180.003 177.584 -0.029 0.000 1.191 276 A CA 1.707 53.776 52.037 0.054 0.000 0.613 276 A CB -1.389 17.635 19.000 0.040 0.000 0.829 276 A HN 0.398 nan 8.150 nan 0.000 0.442 277 A N -0.202 122.530 122.820 -0.147 0.000 1.917 277 A HA -0.167 4.140 4.320 -0.021 0.000 0.219 277 A C 2.415 179.891 177.584 -0.179 0.000 1.182 277 A CA 2.817 54.735 52.037 -0.198 0.000 0.633 277 A CB -1.477 17.259 19.000 -0.440 0.000 0.819 277 A HN 0.825 nan 8.150 nan 0.000 0.448 278 T N -4.412 109.920 114.554 -0.369 0.000 3.023 278 T HA 0.346 4.684 4.350 -0.021 0.000 0.266 278 T C 1.533 176.250 174.700 0.028 0.000 1.093 278 T CA 1.254 63.212 62.100 -0.237 0.000 1.129 278 T CB -0.135 68.581 68.868 -0.253 0.000 0.899 278 T HN 1.803 nan 8.240 nan 0.000 0.491 279 G N 0.581 109.425 108.800 0.072 0.000 2.157 279 G HA2 -0.138 3.809 3.960 -0.021 0.000 0.239 279 G HA3 -0.138 3.809 3.960 -0.021 0.000 0.239 279 G C 1.087 176.132 174.900 0.243 0.000 0.982 279 G CA 0.274 45.466 45.100 0.154 0.000 0.650 279 G HN 1.004 nan 8.290 nan 0.000 0.527 280 A N -0.247 122.714 122.820 0.235 0.000 1.933 280 A HA 0.261 4.568 4.320 -0.021 0.000 0.218 280 A C 2.373 180.144 177.584 0.311 0.000 1.175 280 A CA 2.229 54.421 52.037 0.258 0.000 0.628 280 A CB -0.248 18.871 19.000 0.198 0.000 0.814 280 A HN 1.373 nan 8.150 nan 0.000 0.444 281 L N 1.065 122.484 121.223 0.326 0.000 1.989 281 L HA -0.236 4.091 4.340 -0.021 0.000 0.211 281 L C 2.007 178.968 176.870 0.152 0.000 1.071 281 L CA 2.508 57.497 54.840 0.248 0.000 0.749 281 L CB -0.945 41.206 42.059 0.154 0.000 0.890 281 L HN 0.469 nan 8.230 nan 0.000 0.431 282 N N -1.318 117.431 118.700 0.082 0.000 2.043 282 N HA -0.235 4.493 4.740 -0.021 0.000 0.193 282 N C 1.796 177.296 175.510 -0.018 0.000 1.037 282 N CA 1.787 54.821 53.050 -0.026 0.000 0.851 282 N CB -0.552 37.854 38.487 -0.134 0.000 1.027 282 N HN 0.571 nan 8.380 nan 0.000 0.422 283 H N 1.521 120.677 119.070 0.142 0.000 2.389 283 H HA -0.030 4.514 4.556 -0.021 0.000 0.299 283 H C 2.421 177.833 175.328 0.139 0.000 1.081 283 H CA 1.288 57.450 56.048 0.190 0.000 1.345 283 H CB -0.099 29.754 29.762 0.152 0.000 1.393 283 H HN 0.425 nan 8.280 nan 0.000 0.520 284 M N -0.429 119.274 119.600 0.170 0.000 2.175 284 M HA 0.074 4.542 4.480 -0.021 0.000 0.264 284 M C 2.441 178.864 176.300 0.206 0.000 1.063 284 M CA 1.701 57.004 55.300 0.004 0.000 1.119 284 M CB -0.333 32.149 32.600 -0.197 0.000 1.377 284 M HN 0.060 nan 8.290 nan 0.000 0.415 285 A N -0.008 122.998 122.820 0.309 0.000 2.066 285 A HA -0.161 4.146 4.320 -0.021 0.000 0.218 285 A C 2.100 179.796 177.584 0.187 0.000 1.157 285 A CA 1.533 53.777 52.037 0.344 0.000 0.670 285 A CB -1.411 17.695 19.000 0.177 0.000 0.804 285 A HN 0.811 nan 8.150 nan 0.000 0.453 286 H N -1.271 117.811 119.070 0.020 0.000 2.357 286 H HA -0.130 4.413 4.556 -0.022 0.000 0.301 286 H C 2.313 177.513 175.328 -0.214 0.000 1.082 286 H CA 1.259 57.302 56.048 -0.009 0.000 1.342 286 H CB 0.079 29.934 29.762 0.154 0.000 1.389 286 H HN 0.510 nan 8.280 nan 0.000 0.511 287 Q N 0.989 120.473 119.800 -0.527 0.000 2.084 287 Q HA -0.109 4.218 4.340 -0.021 0.000 0.202 287 Q C 2.441 178.120 176.000 -0.536 0.000 0.978 287 Q CA 1.496 56.564 55.803 -1.225 0.000 0.844 287 Q CB -0.190 27.848 28.738 -1.166 0.000 0.898 287 Q HN 0.422 nan 8.270 nan 0.000 0.426 288 V N 0.529 120.318 119.914 -0.209 0.000 2.295 288 V HA -0.219 3.888 4.120 -0.021 0.000 0.246 288 V C 2.507 178.490 176.094 -0.184 0.000 1.049 288 V CA 1.669 63.896 62.300 -0.122 0.000 1.024 288 V CB -0.859 31.079 31.823 0.192 0.000 0.648 288 V HN 0.264 nan 8.190 nan 0.000 0.447 289 V N 0.106 119.927 119.914 -0.156 0.000 2.407 289 V HA -0.237 3.870 4.120 -0.021 0.000 0.248 289 V C 2.529 178.377 176.094 -0.409 0.000 1.055 289 V CA 2.272 64.458 62.300 -0.191 0.000 1.049 289 V CB -0.392 31.397 31.823 -0.056 0.000 0.662 289 V HN 0.525 nan 8.190 nan 0.000 0.455 290 A N -0.449 121.933 122.820 -0.730 0.000 1.929 290 A HA -0.111 4.196 4.320 -0.021 0.000 0.216 290 A C 2.086 179.382 177.584 -0.479 0.000 1.176 290 A CA 1.815 53.191 52.037 -1.102 0.000 0.628 290 A CB -0.621 17.681 19.000 -1.162 0.000 0.816 290 A HN 0.578 nan 8.150 nan 0.000 0.444 291 L N -0.397 120.605 121.223 -0.369 0.000 2.046 291 L HA -0.120 4.208 4.340 -0.021 0.000 0.208 291 L C 1.905 178.643 176.870 -0.220 0.000 1.077 291 L CA 2.073 56.760 54.840 -0.256 0.000 0.747 291 L CB -0.352 41.532 42.059 -0.292 0.000 0.896 291 L HN 0.117 nan 8.230 nan 0.000 0.432 292 K N -0.872 119.345 120.400 -0.304 0.000 2.288 292 K HA 0.010 4.317 4.320 -0.021 0.000 0.201 292 K C 2.003 178.469 176.600 -0.223 0.000 1.048 292 K CA 1.383 57.408 56.287 -0.435 0.000 0.956 292 K CB -0.891 31.038 32.500 -0.952 0.000 0.746 292 K HN 0.384 nan 8.250 nan 0.000 0.461 293 T N 1.330 115.827 114.554 -0.095 0.000 2.777 293 T HA -0.055 4.282 4.350 -0.021 0.000 0.266 293 T C 1.965 176.746 174.700 0.134 0.000 1.040 293 T CA 1.347 63.510 62.100 0.106 0.000 1.141 293 T CB -0.128 68.911 68.868 0.284 0.000 0.868 293 T HN 0.302 nan 8.240 nan 0.000 0.444 294 A N 1.611 124.476 122.820 0.076 0.000 1.877 294 A HA -0.092 4.215 4.320 -0.021 0.000 0.216 294 A C 2.223 179.879 177.584 0.121 0.000 1.186 294 A CA 1.855 53.948 52.037 0.092 0.000 0.620 294 A CB -0.522 18.501 19.000 0.039 0.000 0.822 294 A HN 0.443 nan 8.150 nan 0.000 0.443 295 K N -0.912 119.560 120.400 0.119 0.000 2.063 295 K HA -0.141 4.167 4.320 -0.021 0.000 0.208 295 K C 2.017 178.874 176.600 0.428 0.000 1.048 295 K CA 1.914 58.355 56.287 0.257 0.000 0.928 295 K CB -0.302 32.353 32.500 0.258 0.000 0.713 295 K HN 0.480 nan 8.250 nan 0.000 0.442 296 T N 1.048 115.820 114.554 0.363 0.000 2.821 296 T HA -0.107 4.230 4.350 -0.021 0.000 0.267 296 T C 1.356 176.248 174.700 0.319 0.000 1.046 296 T CA 1.432 63.770 62.100 0.396 0.000 1.139 296 T CB -0.148 68.940 68.868 0.366 0.000 0.871 296 T HN 0.390 nan 8.240 nan 0.000 0.454 297 E N 1.181 121.522 120.200 0.235 0.000 2.153 297 E HA -0.057 4.280 4.350 -0.021 0.000 0.194 297 E C 2.547 179.238 176.600 0.152 0.000 0.988 297 E CA 0.923 57.428 56.400 0.174 0.000 0.811 297 E CB -0.207 29.578 29.700 0.142 0.000 0.746 297 E HN 0.501 nan 8.360 nan 0.000 0.466 298 A N 0.803 123.718 122.820 0.158 0.000 1.898 298 A HA -0.146 4.161 4.320 -0.021 0.000 0.216 298 A C 1.872 179.470 177.584 0.023 0.000 1.181 298 A CA 1.012 53.087 52.037 0.062 0.000 0.620 298 A CB -0.698 18.314 19.000 0.020 0.000 0.819 298 A HN 0.161 nan 8.150 nan 0.000 0.442 299 F N -0.593 119.405 119.950 0.080 0.000 2.171 299 F HA -0.133 4.387 4.527 -0.013 0.000 0.300 299 F C 2.067 177.889 175.800 0.036 0.000 1.090 299 F CA 1.424 59.456 58.000 0.054 0.000 1.293 299 F CB -0.324 38.715 39.000 0.065 0.000 1.013 299 F HN 0.284 nan 8.300 nan 0.000 0.486 300 L N 0.338 121.695 121.223 0.224 0.000 2.017 300 L HA -0.031 4.296 4.340 -0.021 0.000 0.208 300 L C 2.400 179.313 176.870 0.072 0.000 1.073 300 L CA 2.269 57.188 54.840 0.132 0.000 0.745 300 L CB -1.537 40.595 42.059 0.120 0.000 0.894 300 L HN 0.103 nan 8.230 nan 0.000 0.432 301 G N -0.961 107.872 108.800 0.056 0.000 2.418 301 G HA2 -0.197 3.750 3.960 -0.021 0.000 0.217 301 G HA3 -0.197 3.750 3.960 -0.021 0.000 0.217 301 G C 1.518 176.415 174.900 -0.005 0.000 1.158 301 G CA 1.129 46.242 45.100 0.022 0.000 0.771 301 G HN 0.350 nan 8.290 nan 0.000 0.545 302 V N 1.459 121.351 119.914 -0.036 0.000 2.358 302 V HA -0.087 4.020 4.120 -0.021 0.000 0.246 302 V C 3.311 179.371 176.094 -0.057 0.000 1.047 302 V CA 1.935 64.189 62.300 -0.077 0.000 1.035 302 V CB -0.785 30.940 31.823 -0.163 0.000 0.658 302 V HN 0.480 nan 8.190 nan 0.000 0.452 303 A N 0.131 122.944 122.820 -0.012 0.000 1.877 303 A HA -0.139 4.168 4.320 -0.021 0.000 0.216 303 A C 2.440 180.024 177.584 0.001 0.000 1.186 303 A CA 2.195 54.233 52.037 0.002 0.000 0.620 303 A CB -0.857 18.171 19.000 0.048 0.000 0.822 303 A HN 0.562 nan 8.150 nan 0.000 0.443 304 A N -0.363 122.463 122.820 0.011 0.000 1.902 304 A HA -0.051 4.256 4.320 -0.021 0.000 0.217 304 A C 2.188 179.779 177.584 0.012 0.000 1.181 304 A CA 1.538 53.581 52.037 0.011 0.000 0.623 304 A CB -0.620 18.389 19.000 0.015 0.000 0.818 304 A HN 0.473 nan 8.150 nan 0.000 0.443 305 L N -1.263 119.965 121.223 0.008 0.000 2.093 305 L HA -0.191 4.137 4.340 -0.021 0.000 0.208 305 L C 2.876 179.772 176.870 0.043 0.000 1.085 305 L CA 1.317 56.169 54.840 0.020 0.000 0.755 305 L CB -0.440 41.627 42.059 0.012 0.000 0.904 305 L HN 0.444 nan 8.230 nan 0.000 0.435 306 M N -0.751 118.857 119.600 0.014 0.000 2.077 306 M HA -0.189 4.278 4.480 -0.021 0.000 0.261 306 M C 2.586 178.946 176.300 0.101 0.000 1.070 306 M CA 1.919 57.242 55.300 0.038 0.000 1.125 306 M CB -0.502 32.012 32.600 -0.143 0.000 1.339 306 M HN 0.312 nan 8.290 nan 0.000 0.409 307 A N 0.424 123.276 122.820 0.052 0.000 1.865 307 A HA -0.220 4.088 4.320 -0.021 0.000 0.217 307 A C 1.912 179.524 177.584 0.046 0.000 1.191 307 A CA 2.061 54.130 52.037 0.053 0.000 0.623 307 A CB -0.853 18.159 19.000 0.020 0.000 0.826 307 A HN 0.550 nan 8.150 nan 0.000 0.444 308 E N -0.941 119.280 120.200 0.034 0.000 2.051 308 E HA -0.109 4.228 4.350 -0.021 0.000 0.192 308 E C 2.166 178.792 176.600 0.044 0.000 0.991 308 E CA 0.772 57.186 56.400 0.023 0.000 0.799 308 E CB -0.428 29.283 29.700 0.018 0.000 0.748 308 E HN 0.615 nan 8.360 nan 0.000 0.449 309 G N 1.785 110.633 108.800 0.080 0.000 2.450 309 G HA2 -0.234 3.713 3.960 -0.021 0.000 0.220 309 G HA3 -0.234 3.713 3.960 -0.021 0.000 0.220 309 G C 1.570 176.529 174.900 0.098 0.000 1.130 309 G CA 1.076 46.237 45.100 0.101 0.000 0.760 309 G HN 0.411 nan 8.290 nan 0.000 0.557 310 I N -3.408 117.236 120.570 0.124 0.000 3.976 310 I HA 0.517 4.674 4.170 -0.021 0.000 0.337 310 I C 1.425 177.584 176.117 0.071 0.000 1.359 310 I CA 0.321 61.685 61.300 0.107 0.000 1.098 310 I CB 0.201 38.307 38.000 0.176 0.000 1.027 310 I HN 0.170 nan 8.210 nan 0.000 0.394 311 G N 1.800 110.617 108.800 0.029 0.000 2.155 311 G HA2 -0.365 3.582 3.960 -0.021 0.000 0.257 311 G HA3 -0.365 3.582 3.960 -0.021 0.000 0.257 311 G C 1.007 175.837 174.900 -0.116 0.000 0.983 311 G CA 0.482 45.558 45.100 -0.041 0.000 0.676 311 G HN 0.744 nan 8.290 nan 0.000 0.528 312 A N 0.762 123.578 122.820 -0.007 0.000 2.168 312 A HA 0.219 4.526 4.320 -0.021 0.000 0.215 312 A C 2.038 179.578 177.584 -0.073 0.000 1.152 312 A CA 1.768 53.834 52.037 0.049 0.000 0.716 312 A CB -0.244 18.883 19.000 0.212 0.000 0.794 312 A HN 0.761 nan 8.150 nan 0.000 0.465 313 D N 0.504 120.847 120.400 -0.095 0.000 2.378 313 D HA -0.121 4.506 4.640 -0.021 0.000 0.222 313 D C 1.528 177.741 176.300 -0.145 0.000 0.980 313 D CA 1.438 55.385 54.000 -0.088 0.000 0.907 313 D CB -0.796 39.972 40.800 -0.053 0.000 0.899 313 D HN 0.501 nan 8.370 nan 0.000 0.527 314 V N -2.594 117.148 119.914 -0.287 0.000 3.129 314 V HA 0.077 4.184 4.120 -0.021 0.000 0.259 314 V C 0.364 176.305 176.094 -0.255 0.000 1.116 314 V CA -0.093 62.031 62.300 -0.293 0.000 1.127 314 V CB -1.382 30.214 31.823 -0.378 0.000 0.742 314 V HN -0.147 nan 8.190 nan 0.000 0.474 315 Y N 2.161 122.420 120.300 -0.069 0.000 2.335 315 Y HA 0.658 5.195 4.550 -0.021 0.000 0.331 315 Y C 1.768 177.586 175.900 -0.137 0.000 1.094 315 Y CA -0.187 57.853 58.100 -0.100 0.000 1.253 315 Y CB 0.847 39.187 38.460 -0.200 0.000 1.203 315 Y HN 0.081 nan 8.280 nan 0.000 0.508 316 G N 2.099 110.970 108.800 0.119 0.000 2.446 316 G HA2 -0.347 3.600 3.960 -0.021 0.000 0.217 316 G HA3 -0.347 3.600 3.960 -0.021 0.000 0.217 316 G C 1.356 176.286 174.900 0.049 0.000 1.168 316 G CA 1.414 46.555 45.100 0.068 0.000 0.771 316 G HN 0.972 nan 8.290 nan 0.000 0.551 317 H N -0.514 118.605 119.070 0.082 0.000 2.456 317 H HA 0.120 4.662 4.556 -0.023 0.000 0.296 317 H C 2.139 177.500 175.328 0.055 0.000 1.079 317 H CA 1.103 57.179 56.048 0.048 0.000 1.322 317 H CB -0.383 29.392 29.762 0.022 0.000 1.388 317 H HN 0.168 nan 8.280 nan 0.000 0.538 318 V N 0.975 120.621 119.914 -0.447 0.000 2.379 318 V HA -0.204 3.903 4.120 -0.021 0.000 0.245 318 V C 2.455 178.504 176.094 -0.075 0.000 1.044 318 V CA 1.933 64.098 62.300 -0.224 0.000 1.036 318 V CB -0.557 31.154 31.823 -0.185 0.000 0.664 318 V HN 0.469 nan 8.190 nan 0.000 0.453 319 Q N -0.124 119.639 119.800 -0.062 0.000 2.135 319 Q HA -0.267 4.060 4.340 -0.021 0.000 0.204 319 Q C 2.263 178.252 176.000 -0.020 0.000 0.981 319 Q CA 2.007 57.792 55.803 -0.030 0.000 0.856 319 Q CB -0.164 28.561 28.738 -0.021 0.000 0.902 319 Q HN 0.709 nan 8.270 nan 0.000 0.425 320 E N 0.598 120.795 120.200 -0.006 0.000 2.072 320 E HA -0.162 4.176 4.350 -0.021 0.000 0.191 320 E C 1.900 178.489 176.600 -0.018 0.000 0.985 320 E CA 0.891 57.290 56.400 -0.002 0.000 0.801 320 E CB 0.058 29.775 29.700 0.029 0.000 0.750 320 E HN 0.223 nan 8.360 nan 0.000 0.452 321 K N 0.516 120.916 120.400 0.001 0.000 2.057 321 K HA -0.119 4.188 4.320 -0.021 0.000 0.207 321 K C 2.131 178.712 176.600 -0.032 0.000 1.049 321 K CA 1.069 57.353 56.287 -0.005 0.000 0.931 321 K CB -0.106 32.412 32.500 0.031 0.000 0.714 321 K HN 0.125 nan 8.250 nan 0.000 0.440 322 I N 0.896 121.452 120.570 -0.022 0.000 2.252 322 I HA -0.246 3.911 4.170 -0.021 0.000 0.245 322 I C 2.456 178.545 176.117 -0.045 0.000 1.102 322 I CA 0.943 62.232 61.300 -0.020 0.000 1.385 322 I CB -0.336 37.659 38.000 -0.008 0.000 1.064 322 I HN 0.136 nan 8.210 nan 0.000 0.414 323 A N 0.127 122.914 122.820 -0.055 0.000 1.972 323 A HA -0.257 4.050 4.320 -0.021 0.000 0.219 323 A C 2.300 179.796 177.584 -0.146 0.000 1.169 323 A CA 1.782 53.775 52.037 -0.073 0.000 0.635 323 A CB -0.581 18.386 19.000 -0.055 0.000 0.810 323 A HN 0.478 nan 8.150 nan 0.000 0.446 324 E N -0.219 119.862 120.200 -0.197 0.000 2.077 324 E HA -0.155 4.183 4.350 -0.021 0.000 0.193 324 E C 1.845 178.066 176.600 -0.632 0.000 0.989 324 E CA 1.173 57.319 56.400 -0.422 0.000 0.800 324 E CB -0.192 29.307 29.700 -0.335 0.000 0.746 324 E HN 0.702 nan 8.360 nan 0.000 0.452 325 I N 0.760 121.157 120.570 -0.288 0.000 2.226 325 I HA -0.284 3.873 4.170 -0.021 0.000 0.245 325 I C 2.338 178.424 176.117 -0.053 0.000 1.100 325 I CA 0.882 62.116 61.300 -0.110 0.000 1.374 325 I CB -0.230 37.789 38.000 0.032 0.000 1.057 325 I HN 0.191 nan 8.210 nan 0.000 0.413 326 I N 0.123 120.655 120.570 -0.063 0.000 2.208 326 I HA -0.282 3.876 4.170 -0.021 0.000 0.245 326 I C 2.548 178.654 176.117 -0.018 0.000 1.097 326 I CA 1.275 62.567 61.300 -0.013 0.000 1.363 326 I CB -0.327 37.660 38.000 -0.021 0.000 1.051 326 I HN 0.026 nan 8.210 nan 0.000 0.413 327 V N 0.212 120.058 119.914 -0.113 0.000 2.295 327 V HA -0.306 3.801 4.120 -0.021 0.000 0.246 327 V C 2.301 178.443 176.094 0.080 0.000 1.049 327 V CA 1.904 64.159 62.300 -0.075 0.000 1.024 327 V CB -0.785 30.932 31.823 -0.176 0.000 0.648 327 V HN 0.309 nan 8.190 nan 0.000 0.447 328 Y N -0.599 119.745 120.300 0.073 0.000 2.293 328 Y HA -0.126 4.404 4.550 -0.033 0.000 0.291 328 Y C 2.134 178.132 175.900 0.163 0.000 1.137 328 Y CA 0.767 58.938 58.100 0.118 0.000 1.202 328 Y CB -1.002 37.526 38.460 0.113 0.000 0.990 328 Y HN 0.234 nan 8.280 nan 0.000 0.537 329 L N 0.422 121.814 121.223 0.282 0.000 2.056 329 L HA -0.121 4.207 4.340 -0.021 0.000 0.207 329 L C 2.067 179.052 176.870 0.191 0.000 1.078 329 L CA 1.888 56.870 54.840 0.236 0.000 0.749 329 L CB -0.624 41.542 42.059 0.177 0.000 0.901 329 L HN 0.009 nan 8.230 nan 0.000 0.433 330 E N 0.157 120.438 120.200 0.134 0.000 2.150 330 E HA -0.146 4.192 4.350 -0.021 0.000 0.193 330 E C 2.202 178.846 176.600 0.073 0.000 0.985 330 E CA 1.192 57.643 56.400 0.085 0.000 0.814 330 E CB -0.415 29.310 29.700 0.042 0.000 0.752 330 E HN 0.647 nan 8.360 nan 0.000 0.466 331 A N 1.310 124.191 122.820 0.101 0.000 1.877 331 A HA -0.182 4.126 4.320 -0.021 0.000 0.216 331 A C 2.187 179.813 177.584 0.071 0.000 1.186 331 A CA 1.581 53.628 52.037 0.016 0.000 0.620 331 A CB -0.340 18.735 19.000 0.125 0.000 0.822 331 A HN 0.119 nan 8.150 nan 0.000 0.443 332 M N -0.643 119.122 119.600 0.275 0.000 2.132 332 M HA -0.075 4.393 4.480 -0.021 0.000 0.263 332 M C 2.157 178.685 176.300 0.380 0.000 1.065 332 M CA 1.385 56.917 55.300 0.387 0.000 1.122 332 M CB -1.285 31.498 32.600 0.305 0.000 1.365 332 M HN 0.402 nan 8.290 nan 0.000 0.411 333 R N -0.061 120.614 120.500 0.292 0.000 2.096 333 R HA -0.070 4.257 4.340 -0.021 0.000 0.235 333 R C 2.322 178.734 176.300 0.186 0.000 1.127 333 R CA 1.459 57.722 56.100 0.271 0.000 0.968 333 R CB -0.466 29.912 30.300 0.129 0.000 0.861 333 R HN 0.403 nan 8.270 nan 0.000 0.440 334 A N 0.594 123.467 122.820 0.089 0.000 1.898 334 A HA -0.144 4.163 4.320 -0.021 0.000 0.216 334 A C 1.827 179.459 177.584 0.079 0.000 1.181 334 A CA 1.124 53.159 52.037 -0.003 0.000 0.620 334 A CB -0.550 18.361 19.000 -0.147 0.000 0.819 334 A HN 0.175 nan 8.150 nan 0.000 0.442 335 F N -1.570 118.476 119.950 0.160 0.000 2.134 335 F HA -0.165 4.346 4.527 -0.027 0.000 0.299 335 F C 2.080 178.020 175.800 0.234 0.000 1.097 335 F CA 0.824 58.918 58.000 0.157 0.000 1.264 335 F CB -0.710 38.373 39.000 0.140 0.000 1.001 335 F HN 0.570 nan 8.300 nan 0.000 0.479 336 W N 1.370 122.828 121.300 0.264 0.000 2.355 336 W HA -0.180 4.466 4.660 -0.023 0.000 0.309 336 W C 2.347 178.951 176.519 0.142 0.000 1.206 336 W CA 2.334 59.800 57.345 0.202 0.000 1.284 336 W CB -1.156 28.419 29.460 0.192 0.000 1.145 336 W HN -0.081 nan 8.180 nan 0.000 0.502 337 T N 0.630 115.300 114.554 0.194 0.000 2.708 337 T HA -0.237 4.100 4.350 -0.021 0.000 0.266 337 T C 1.984 176.733 174.700 0.083 0.000 1.037 337 T CA 2.083 64.198 62.100 0.025 0.000 1.146 337 T CB -0.375 68.470 68.868 -0.038 0.000 0.865 337 T HN 0.149 nan 8.240 nan 0.000 0.435 338 R N 0.753 121.323 120.500 0.118 0.000 2.092 338 R HA 0.000 4.328 4.340 -0.021 0.000 0.231 338 R C 2.593 178.954 176.300 0.102 0.000 1.119 338 R CA 1.207 57.368 56.100 0.102 0.000 0.970 338 R CB -0.408 29.964 30.300 0.120 0.000 0.864 338 R HN 0.370 nan 8.270 nan 0.000 0.440 339 A N 1.106 124.012 122.820 0.144 0.000 1.883 339 A HA -0.217 4.090 4.320 -0.021 0.000 0.217 339 A C 1.877 179.455 177.584 -0.009 0.000 1.186 339 A CA 1.797 53.873 52.037 0.066 0.000 0.624 339 A CB -0.412 18.634 19.000 0.077 0.000 0.822 339 A HN 0.520 nan 8.150 nan 0.000 0.444 340 E N -0.657 119.563 120.200 0.033 0.000 2.076 340 E HA -0.122 4.215 4.350 -0.021 0.000 0.190 340 E C 1.919 178.527 176.600 0.014 0.000 0.979 340 E CA 0.901 57.305 56.400 0.008 0.000 0.807 340 E CB -0.138 29.617 29.700 0.092 0.000 0.761 340 E HN 0.505 nan 8.360 nan 0.000 0.454 341 E N 0.857 121.072 120.200 0.024 0.000 2.204 341 E HA -0.129 4.208 4.350 -0.021 0.000 0.194 341 E C 1.276 177.883 176.600 0.012 0.000 0.989 341 E CA 0.800 57.209 56.400 0.015 0.000 0.824 341 E CB 0.079 29.787 29.700 0.014 0.000 0.756 341 E HN 0.227 nan 8.360 nan 0.000 0.477 342 E N 0.082 120.290 120.200 0.014 0.000 2.465 342 E HA 0.211 4.548 4.350 -0.021 0.000 0.195 342 E C 0.074 176.672 176.600 -0.003 0.000 1.028 342 E CA -0.237 56.169 56.400 0.010 0.000 0.899 342 E CB 0.431 30.144 29.700 0.022 0.000 1.032 342 E HN 0.055 nan 8.360 nan 0.000 0.468 343 A N 1.719 124.532 122.820 -0.012 0.000 2.498 343 A HA 0.182 4.489 4.320 -0.021 0.000 0.239 343 A C 0.420 177.998 177.584 -0.010 0.000 1.068 343 A CA 0.390 52.413 52.037 -0.023 0.000 0.766 343 A CB 0.418 19.401 19.000 -0.027 0.000 1.003 343 A HN -0.129 nan 8.150 nan 0.000 0.497 344 K N 1.480 121.873 120.400 -0.011 0.000 2.480 344 K HA 0.375 4.683 4.320 -0.021 0.000 0.258 344 K C -0.720 175.884 176.600 0.006 0.000 0.990 344 K CA -0.601 55.684 56.287 -0.004 0.000 0.857 344 K CB 1.653 34.146 32.500 -0.012 0.000 1.384 344 K HN 0.837 nan 8.250 nan 0.000 0.446 345 E N 1.655 121.861 120.200 0.010 0.000 2.343 345 E HA 0.053 4.390 4.350 -0.021 0.000 0.269 345 E C 0.248 176.855 176.600 0.012 0.000 1.047 345 E CA -0.465 55.949 56.400 0.023 0.000 0.874 345 E CB 0.714 30.427 29.700 0.020 0.000 1.033 345 E HN 0.476 nan 8.360 nan 0.000 0.409 346 N N 0.904 119.624 118.700 0.033 0.000 2.495 346 N HA 0.119 4.846 4.740 -0.021 0.000 0.294 346 N C 0.586 176.069 175.510 -0.046 0.000 1.276 346 N CA -0.090 52.968 53.050 0.013 0.000 0.973 346 N CB 0.100 38.628 38.487 0.069 0.000 1.143 346 N HN 0.407 nan 8.380 nan 0.000 0.589 347 A N -1.392 121.339 122.820 -0.147 0.000 2.131 347 A HA -0.132 4.175 4.320 -0.021 0.000 0.220 347 A C 0.728 178.006 177.584 -0.509 0.000 1.158 347 A CA 1.110 52.932 52.037 -0.358 0.000 0.665 347 A CB -1.079 17.612 19.000 -0.515 0.000 0.795 347 A HN 0.650 nan 8.150 nan 0.000 0.460 348 Y N -1.501 118.800 120.300 0.002 0.000 2.507 348 Y HA 0.403 4.940 4.550 -0.022 0.000 0.254 348 Y C 1.728 177.634 175.900 0.010 0.000 1.171 348 Y CA -0.016 58.090 58.100 0.009 0.000 1.238 348 Y CB 0.104 38.570 38.460 0.010 0.000 1.148 348 Y HN 0.379 nan 8.280 nan 0.000 0.525 349 G N 0.601 109.449 108.800 0.080 0.000 2.179 349 G HA2 -0.306 3.642 3.960 -0.021 0.000 0.260 349 G HA3 -0.306 3.642 3.960 -0.021 0.000 0.260 349 G C -0.162 174.783 174.900 0.075 0.000 0.977 349 G CA 0.079 45.216 45.100 0.061 0.000 0.641 349 G HN 0.249 nan 8.290 nan 0.000 0.533 350 L N 1.277 122.564 121.223 0.108 0.000 2.290 350 L HA 0.765 5.093 4.340 -0.021 0.000 0.284 350 L C 0.488 177.429 176.870 0.119 0.000 1.078 350 L CA -1.082 53.823 54.840 0.108 0.000 0.815 350 L CB 0.986 43.122 42.059 0.129 0.000 1.162 350 L HN 0.264 nan 8.230 nan 0.000 0.435 351 L N 7.365 128.658 121.223 0.116 0.000 2.418 351 L HA 0.423 4.750 4.340 -0.021 0.000 0.274 351 L C -0.453 176.519 176.870 0.171 0.000 1.135 351 L CA 0.246 55.150 54.840 0.107 0.000 0.870 351 L CB 0.644 42.755 42.059 0.086 0.000 1.154 351 L HN 0.539 nan 8.230 nan 0.000 0.462 352 V N 4.757 124.705 119.914 0.058 0.000 2.604 352 V HA 0.743 4.850 4.120 -0.021 0.000 0.305 352 V C -2.495 173.501 176.094 -0.163 0.000 1.043 352 V CA -1.979 60.263 62.300 -0.098 0.000 0.888 352 V CB 1.356 33.146 31.823 -0.055 0.000 0.995 352 V HN 0.743 nan 8.190 nan 0.000 0.429 353 P HA 0.091 nan 4.420 nan 0.000 0.269 353 P C -0.393 176.825 177.300 -0.136 0.000 1.209 353 P CA 0.162 63.126 63.100 -0.228 0.000 0.776 353 P CB 0.577 32.035 31.700 -0.404 0.000 0.876 354 D N 1.205 121.561 120.400 -0.073 0.000 2.520 354 D HA -0.095 4.532 4.640 -0.021 0.000 0.243 354 D C 1.585 177.868 176.300 -0.029 0.000 1.160 354 D CA 0.318 54.299 54.000 -0.031 0.000 0.877 354 D CB 0.401 41.206 40.800 0.010 0.000 1.150 354 D HN 0.255 nan 8.370 nan 0.000 0.494 355 R N 2.878 123.360 120.500 -0.030 0.000 2.092 355 R HA -0.067 4.260 4.340 -0.021 0.000 0.231 355 R C 2.101 178.392 176.300 -0.015 0.000 1.119 355 R CA 1.391 57.469 56.100 -0.036 0.000 0.970 355 R CB -0.329 29.951 30.300 -0.033 0.000 0.864 355 R HN 0.622 nan 8.270 nan 0.000 0.440 356 G N 0.180 109.002 108.800 0.037 0.000 2.476 356 G HA2 -0.335 3.612 3.960 -0.021 0.000 0.218 356 G HA3 -0.335 3.612 3.960 -0.021 0.000 0.218 356 G C 1.490 176.431 174.900 0.068 0.000 1.164 356 G CA 0.928 46.093 45.100 0.109 0.000 0.768 356 G HN 0.486 nan 8.290 nan 0.000 0.560 357 A N 0.250 123.123 122.820 0.088 0.000 1.930 357 A HA 0.196 4.503 4.320 -0.021 0.000 0.217 357 A C 2.444 179.977 177.584 -0.085 0.000 1.175 357 A CA 1.171 53.301 52.037 0.154 0.000 0.627 357 A CB -0.321 18.823 19.000 0.240 0.000 0.815 357 A HN 0.354 nan 8.150 nan 0.000 0.443 358 L N -0.717 120.455 121.223 -0.085 0.000 2.156 358 L HA -0.127 4.200 4.340 -0.021 0.000 0.208 358 L C 1.884 178.596 176.870 -0.265 0.000 1.095 358 L CA 1.081 55.832 54.840 -0.149 0.000 0.770 358 L CB -0.526 41.489 42.059 -0.074 0.000 0.914 358 L HN 0.250 nan 8.230 nan 0.000 0.439 359 D N 0.197 120.451 120.400 -0.243 0.000 2.144 359 D HA -0.109 4.518 4.640 -0.021 0.000 0.200 359 D C 2.131 178.200 176.300 -0.384 0.000 0.978 359 D CA 1.353 55.179 54.000 -0.290 0.000 0.833 359 D CB -0.177 40.501 40.800 -0.202 0.000 0.961 359 D HN 0.284 nan 8.370 nan 0.000 0.470 360 G N 0.732 109.256 108.800 -0.459 0.000 2.421 360 G HA2 -0.199 3.749 3.960 -0.021 0.000 0.216 360 G HA3 -0.199 3.749 3.960 -0.021 0.000 0.216 360 G C 1.710 175.992 174.900 -1.031 0.000 1.171 360 G CA 1.292 46.007 45.100 -0.643 0.000 0.775 360 G HN 0.384 nan 8.290 nan 0.000 0.543 361 A N 1.603 123.567 122.820 -1.426 0.000 1.877 361 A HA -0.070 4.237 4.320 -0.021 0.000 0.216 361 A C 2.370 179.793 177.584 -0.269 0.000 1.186 361 A CA 1.966 53.484 52.037 -0.865 0.000 0.620 361 A CB -0.420 18.283 19.000 -0.494 0.000 0.822 361 A HN 0.500 nan 8.150 nan 0.000 0.443 362 R N -1.096 119.260 120.500 -0.241 0.000 2.276 362 R HA 0.079 4.406 4.340 -0.021 0.000 0.203 362 R C 0.694 176.917 176.300 -0.127 0.000 1.017 362 R CA 1.262 57.299 56.100 -0.105 0.000 1.010 362 R CB -0.337 29.848 30.300 -0.192 0.000 0.900 362 R HN 0.389 nan 8.270 nan 0.000 0.469 363 N N 0.275 118.868 118.700 -0.177 0.000 2.282 363 N HA -0.001 4.726 4.740 -0.021 0.000 0.185 363 N C 1.220 176.755 175.510 0.041 0.000 1.099 363 N CA 0.220 53.218 53.050 -0.087 0.000 0.878 363 N CB 0.473 38.767 38.487 -0.321 0.000 0.993 363 N HN 0.185 nan 8.380 nan 0.000 0.481 364 L N -0.371 120.850 121.223 -0.004 0.000 2.221 364 L HA 0.152 4.479 4.340 -0.021 0.000 0.202 364 L C 1.966 178.873 176.870 0.062 0.000 1.074 364 L CA 1.095 55.973 54.840 0.063 0.000 0.795 364 L CB -0.708 41.434 42.059 0.139 0.000 0.960 364 L HN -0.044 nan 8.230 nan 0.000 0.458 365 Y N 1.352 121.646 120.300 -0.011 0.000 2.207 365 Y HA -0.121 4.423 4.550 -0.010 0.000 0.287 365 Y C -0.684 175.219 175.900 0.005 0.000 1.156 365 Y CA 1.655 59.764 58.100 0.015 0.000 1.182 365 Y CB -1.456 37.048 38.460 0.072 0.000 0.979 365 Y HN 0.239 nan 8.280 nan 0.000 0.521 366 P HA -0.123 nan 4.420 nan 0.000 0.222 366 P C 0.953 178.150 177.300 -0.172 0.000 1.147 366 P CA 1.855 64.894 63.100 -0.101 0.000 0.790 366 P CB 0.030 31.648 31.700 -0.137 0.000 0.780 367 R N -1.410 118.985 120.500 -0.175 0.000 2.156 367 R HA 0.172 4.499 4.340 -0.021 0.000 0.207 367 R C 2.151 178.280 176.300 -0.285 0.000 1.040 367 R CA 0.597 56.577 56.100 -0.199 0.000 1.013 367 R CB -0.604 29.606 30.300 -0.151 0.000 0.931 367 R HN 0.217 nan 8.270 nan 0.000 0.465 368 L N -0.529 120.453 121.223 -0.401 0.000 2.072 368 L HA -0.104 4.223 4.340 -0.021 0.000 0.205 368 L C 2.283 178.813 176.870 -0.568 0.000 1.079 368 L CA 1.089 55.562 54.840 -0.611 0.000 0.752 368 L CB -0.533 41.096 42.059 -0.716 0.000 0.906 368 L HN 0.111 nan 8.230 nan 0.000 0.436 369 Y N 1.770 121.595 120.300 -0.793 0.000 2.114 369 Y HA -0.208 4.330 4.550 -0.021 0.000 0.282 369 Y C -0.341 175.316 175.900 -0.404 0.000 1.165 369 Y CA 2.015 59.709 58.100 -0.677 0.000 1.148 369 Y CB -1.441 36.654 38.460 -0.609 0.000 0.972 369 Y HN 0.101 nan 8.280 nan 0.000 0.504 370 P HA -0.181 nan 4.420 nan 0.000 0.218 370 P C 1.302 178.442 177.300 -0.266 0.000 1.148 370 P CA 2.032 64.991 63.100 -0.234 0.000 0.822 370 P CB -0.022 31.607 31.700 -0.119 0.000 0.784 371 R N 0.164 120.514 120.500 -0.249 0.000 2.073 371 R HA 0.010 4.338 4.340 -0.021 0.000 0.229 371 R C 2.068 178.274 176.300 -0.157 0.000 1.120 371 R CA 1.385 57.397 56.100 -0.146 0.000 0.967 371 R CB -1.560 28.698 30.300 -0.071 0.000 0.862 371 R HN 0.121 nan 8.270 nan 0.000 0.436 372 I N 0.327 120.723 120.570 -0.290 0.000 2.226 372 I HA -0.252 3.905 4.170 -0.021 0.000 0.245 372 I C 2.640 178.499 176.117 -0.429 0.000 1.100 372 I CA 1.562 62.664 61.300 -0.329 0.000 1.374 372 I CB -0.342 37.342 38.000 -0.527 0.000 1.057 372 I HN 0.236 nan 8.210 nan 0.000 0.413 373 R N 1.207 121.327 120.500 -0.634 0.000 2.081 373 R HA -0.237 4.090 4.340 -0.021 0.000 0.235 373 R C 2.249 178.466 176.300 -0.139 0.000 1.131 373 R CA 1.918 57.778 56.100 -0.400 0.000 0.960 373 R CB -0.236 29.791 30.300 -0.454 0.000 0.856 373 R HN 0.374 nan 8.270 nan 0.000 0.436 374 E N 0.482 120.599 120.200 -0.138 0.000 2.085 374 E HA -0.214 4.123 4.350 -0.021 0.000 0.194 374 E C 1.996 178.586 176.600 -0.017 0.000 0.994 374 E CA 1.649 58.016 56.400 -0.056 0.000 0.801 374 E CB -0.136 29.533 29.700 -0.052 0.000 0.743 374 E HN 0.459 nan 8.360 nan 0.000 0.453 375 I N 0.930 121.487 120.570 -0.021 0.000 2.208 375 I HA -0.312 3.846 4.170 -0.021 0.000 0.245 375 I C 2.538 178.677 176.117 0.036 0.000 1.097 375 I CA 0.945 62.255 61.300 0.016 0.000 1.363 375 I CB -0.218 37.792 38.000 0.018 0.000 1.051 375 I HN 0.282 nan 8.210 nan 0.000 0.413 376 L N 0.283 121.538 121.223 0.053 0.000 2.083 376 L HA -0.227 4.100 4.340 -0.021 0.000 0.209 376 L C 2.526 179.415 176.870 0.033 0.000 1.083 376 L CA 1.565 56.443 54.840 0.062 0.000 0.752 376 L CB -0.400 41.744 42.059 0.141 0.000 0.899 376 L HN 0.317 nan 8.230 nan 0.000 0.433 377 E N -0.572 119.653 120.200 0.042 0.000 2.077 377 E HA -0.263 4.074 4.350 -0.021 0.000 0.193 377 E C 2.139 178.773 176.600 0.056 0.000 0.989 377 E CA 1.086 57.516 56.400 0.050 0.000 0.800 377 E CB -0.004 29.723 29.700 0.045 0.000 0.746 377 E HN 0.586 nan 8.360 nan 0.000 0.452 378 Q N 0.086 119.917 119.800 0.052 0.000 2.172 378 Q HA -0.085 4.242 4.340 -0.021 0.000 0.200 378 Q C 2.154 178.208 176.000 0.090 0.000 0.964 378 Q CA 0.820 56.663 55.803 0.067 0.000 0.855 378 Q CB 0.096 28.873 28.738 0.065 0.000 0.918 378 Q HN 0.347 nan 8.270 nan 0.000 0.444 379 I N -0.247 120.366 120.570 0.072 0.000 2.277 379 I HA -0.102 4.055 4.170 -0.021 0.000 0.243 379 I C 2.284 178.455 176.117 0.091 0.000 1.094 379 I CA 1.038 62.385 61.300 0.078 0.000 1.393 379 I CB -0.423 37.600 38.000 0.038 0.000 1.078 379 I HN 0.226 nan 8.210 nan 0.000 0.417 380 G N 0.324 109.145 108.800 0.036 0.000 2.403 380 G HA2 0.092 4.039 3.960 -0.021 0.000 0.216 380 G HA3 0.092 4.039 3.960 -0.021 0.000 0.216 380 G C 1.083 176.109 174.900 0.209 0.000 1.154 380 G CA 0.759 45.900 45.100 0.068 0.000 0.784 380 G HN 0.598 nan 8.290 nan 0.000 0.538 381 A N -0.226 122.678 122.820 0.139 0.000 5.695 381 A HA -0.270 4.037 4.320 -0.021 0.000 0.297 381 A C 2.023 179.696 177.584 0.148 0.000 1.947 381 A CA 1.964 54.079 52.037 0.130 0.000 0.717 381 A CB -1.602 17.471 19.000 0.122 0.000 1.252 381 A HN 0.840 nan 8.150 nan 0.000 0.378 382 S N 0.037 115.811 115.700 0.123 0.000 2.469 382 S HA 0.064 4.521 4.470 -0.021 0.000 0.238 382 S C 1.890 176.568 174.600 0.129 0.000 0.998 382 S CA 1.689 59.953 58.200 0.106 0.000 0.957 382 S CB -0.629 62.612 63.200 0.068 0.000 0.764 382 S HN 1.705 nan 8.310 nan 0.000 0.514 383 G N 1.061 109.977 108.800 0.193 0.000 2.559 383 G HA2 -0.054 3.893 3.960 -0.021 0.000 0.216 383 G HA3 -0.054 3.893 3.960 -0.021 0.000 0.216 383 G C 1.113 176.217 174.900 0.340 0.000 1.126 383 G CA 0.251 45.477 45.100 0.210 0.000 0.778 383 G HN 0.475 nan 8.290 nan 0.000 0.543 384 L N 0.383 121.799 121.223 0.322 0.000 2.341 384 L HA 0.230 4.557 4.340 -0.021 0.000 0.214 384 L C 2.205 179.176 176.870 0.168 0.000 1.115 384 L CA 0.412 55.431 54.840 0.298 0.000 0.820 384 L CB -0.005 42.211 42.059 0.260 0.000 0.944 384 L HN 0.393 nan 8.230 nan 0.000 0.452 385 I N -4.921 115.714 120.570 0.108 0.000 3.941 385 I HA 0.178 4.335 4.170 -0.021 0.000 0.335 385 I C -0.027 176.069 176.117 -0.036 0.000 1.402 385 I CA 0.144 61.465 61.300 0.035 0.000 1.112 385 I CB 0.208 38.258 38.000 0.083 0.000 1.043 385 I HN -0.117 nan 8.210 nan 0.000 0.395 386 T N 2.899 117.428 114.554 -0.042 0.000 3.741 386 T HA 0.458 4.795 4.350 -0.021 0.000 0.242 386 T C -0.126 174.526 174.700 -0.079 0.000 1.042 386 T CA -0.249 61.814 62.100 -0.062 0.000 1.278 386 T CB 0.080 68.926 68.868 -0.037 0.000 0.994 386 T HN 0.117 nan 8.240 nan 0.000 0.594 387 L N 2.578 123.723 121.223 -0.131 0.000 2.257 387 L HA 0.451 4.778 4.340 -0.021 0.000 0.290 387 L C -2.007 174.798 176.870 -0.108 0.000 1.044 387 L CA -1.979 52.795 54.840 -0.108 0.000 0.810 387 L CB 0.550 42.519 42.059 -0.150 0.000 1.193 387 L HN 0.091 nan 8.230 nan 0.000 0.425 388 P HA 0.145 nan 4.420 nan 0.000 0.275 388 P C -0.424 176.917 177.300 0.067 0.000 1.270 388 P CA -0.461 62.614 63.100 -0.042 0.000 0.791 388 P CB 0.727 32.347 31.700 -0.132 0.000 1.089 389 S N -1.034 114.703 115.700 0.061 0.000 2.713 389 S HA 0.117 4.574 4.470 -0.021 0.000 0.283 389 S C 1.217 175.944 174.600 0.211 0.000 1.161 389 S CA -0.342 57.948 58.200 0.149 0.000 0.999 389 S CB 0.377 63.620 63.200 0.071 0.000 1.039 389 S HN 0.503 nan 8.310 nan 0.000 0.548 390 E N 1.571 121.864 120.200 0.155 0.000 2.204 390 E HA -0.112 4.226 4.350 -0.021 0.000 0.195 390 E C 1.275 177.861 176.600 -0.024 0.000 0.990 390 E CA 0.806 57.097 56.400 -0.182 0.000 0.821 390 E CB -0.081 29.366 29.700 -0.422 0.000 0.750 390 E HN 0.377 nan 8.360 nan 0.000 0.477 391 K N 1.142 121.550 120.400 0.014 0.000 2.147 391 K HA -0.118 4.189 4.320 -0.021 0.000 0.205 391 K C 1.469 178.068 176.600 -0.003 0.000 1.049 391 K CA 1.250 57.541 56.287 0.007 0.000 0.936 391 K CB -0.234 32.277 32.500 0.017 0.000 0.722 391 K HN 0.355 nan 8.250 nan 0.000 0.446 392 D N -0.175 120.210 120.400 -0.024 0.000 2.149 392 D HA -0.066 4.561 4.640 -0.021 0.000 0.201 392 D C 1.877 178.099 176.300 -0.130 0.000 0.972 392 D CA 0.725 54.666 54.000 -0.099 0.000 0.835 392 D CB -0.136 40.559 40.800 -0.176 0.000 0.966 392 D HN 0.111 nan 8.370 nan 0.000 0.476 393 F N 1.610 121.519 119.950 -0.069 0.000 2.186 393 F HA -0.037 4.476 4.527 -0.022 0.000 0.299 393 F C 2.331 178.079 175.800 -0.086 0.000 1.090 393 F CA 0.975 58.922 58.000 -0.087 0.000 1.307 393 F CB -0.025 38.873 39.000 -0.169 0.000 1.019 393 F HN -0.181 nan 8.300 nan 0.000 0.489 394 K N -0.243 120.205 120.400 0.081 0.000 2.365 394 K HA 0.097 4.405 4.320 -0.021 0.000 0.197 394 K C 1.429 178.036 176.600 0.012 0.000 1.042 394 K CA 0.425 56.726 56.287 0.023 0.000 0.987 394 K CB -0.320 32.176 32.500 -0.007 0.000 0.779 394 K HN 0.241 nan 8.250 nan 0.000 0.484 395 G N 1.436 110.241 108.800 0.007 0.000 2.563 395 G HA2 0.087 4.034 3.960 -0.021 0.000 0.283 395 G HA3 0.087 4.034 3.960 -0.021 0.000 0.283 395 G C -1.882 173.026 174.900 0.013 0.000 1.309 395 G CA -1.024 44.078 45.100 0.004 0.000 1.022 395 G HN -0.158 nan 8.290 nan 0.000 0.501 396 P HA -0.078 nan 4.420 nan 0.000 0.216 396 P C 1.634 178.984 177.300 0.084 0.000 1.150 396 P CA 0.967 64.092 63.100 0.042 0.000 0.843 396 P CB 0.089 31.815 31.700 0.044 0.000 0.787 397 L N -2.030 119.251 121.223 0.097 0.000 2.591 397 L HA 0.147 4.474 4.340 -0.021 0.000 0.228 397 L C 2.390 179.330 176.870 0.117 0.000 1.133 397 L CA 0.374 55.337 54.840 0.204 0.000 0.880 397 L CB -1.148 40.994 42.059 0.137 0.000 1.033 397 L HN 0.051 nan 8.230 nan 0.000 0.450 398 G N 2.028 110.845 108.800 0.028 0.000 2.574 398 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.220 398 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.220 398 G C -0.635 174.266 174.900 0.001 0.000 1.173 398 G CA 0.928 46.036 45.100 0.012 0.000 0.772 398 G HN 0.324 nan 8.290 nan 0.000 0.585 399 P HA -0.081 nan 4.420 nan 0.000 0.215 399 P C 1.426 178.559 177.300 -0.278 0.000 1.153 399 P CA 0.905 63.875 63.100 -0.217 0.000 0.853 399 P CB -0.153 31.331 31.700 -0.360 0.000 0.788 400 F N -1.628 118.262 119.950 -0.099 0.000 2.146 400 F HA -0.100 4.414 4.527 -0.022 0.000 0.298 400 F C 2.093 177.814 175.800 -0.131 0.000 1.096 400 F CA 1.039 58.954 58.000 -0.141 0.000 1.275 400 F CB -1.419 37.619 39.000 0.064 0.000 1.008 400 F HN -0.199 nan 8.300 nan 0.000 0.480 401 L N 0.062 121.338 121.223 0.089 0.000 2.046 401 L HA -0.180 4.147 4.340 -0.021 0.000 0.208 401 L C 2.205 179.122 176.870 0.079 0.000 1.077 401 L CA 1.648 56.473 54.840 -0.026 0.000 0.747 401 L CB -0.875 40.897 42.059 -0.477 0.000 0.896 401 L HN 0.154 nan 8.230 nan 0.000 0.432 402 E N -0.694 119.570 120.200 0.106 0.000 2.268 402 E HA -0.241 4.096 4.350 -0.021 0.000 0.195 402 E C 1.950 178.538 176.600 -0.021 0.000 0.995 402 E CA 0.727 57.205 56.400 0.130 0.000 0.836 402 E CB -0.013 29.735 29.700 0.080 0.000 0.763 402 E HN 0.441 nan 8.360 nan 0.000 0.491 403 K N -0.062 120.228 120.400 -0.183 0.000 2.284 403 K HA 0.002 4.309 4.320 -0.021 0.000 0.198 403 K C 1.032 177.443 176.600 -0.315 0.000 1.048 403 K CA 0.454 56.525 56.287 -0.360 0.000 0.987 403 K CB 0.298 32.392 32.500 -0.676 0.000 0.800 403 K HN -0.029 nan 8.250 nan 0.000 0.486 404 F N 0.164 120.154 119.950 0.066 0.000 2.720 404 F HA 0.240 4.754 4.527 -0.022 0.000 0.301 404 F C 1.001 176.813 175.800 0.021 0.000 1.103 404 F CA -0.020 58.004 58.000 0.040 0.000 1.291 404 F CB 0.435 39.456 39.000 0.035 0.000 1.086 404 F HN -0.132 nan 8.300 nan 0.000 0.592 405 L N 0.006 121.343 121.223 0.189 0.000 2.872 405 L HA 0.233 4.560 4.340 -0.021 0.000 0.245 405 L C 0.371 177.293 176.870 0.086 0.000 1.211 405 L CA -0.024 54.892 54.840 0.127 0.000 1.013 405 L CB -0.419 41.738 42.059 0.162 0.000 1.326 405 L HN 0.044 nan 8.230 nan 0.000 0.525 406 Q N 0.141 119.986 119.800 0.075 0.000 2.443 406 Q HA 0.367 4.694 4.340 -0.021 0.000 0.232 406 Q C 0.530 176.533 176.000 0.004 0.000 1.026 406 Q CA 0.034 55.861 55.803 0.040 0.000 0.924 406 Q CB 1.078 29.838 28.738 0.036 0.000 1.256 406 Q HN 0.278 nan 8.270 nan 0.000 0.519 407 G N -0.876 107.923 108.800 -0.002 0.000 2.489 407 G HA2 0.446 4.393 3.960 -0.021 0.000 0.327 407 G HA3 0.446 4.393 3.960 -0.021 0.000 0.327 407 G C 0.289 175.199 174.900 0.015 0.000 1.189 407 G CA -0.197 44.898 45.100 -0.009 0.000 0.962 407 G HN 0.681 nan 8.290 nan 0.000 0.486 408 A N -0.134 122.700 122.820 0.024 0.000 2.032 408 A HA 0.260 4.567 4.320 -0.021 0.000 0.221 408 A C 1.868 179.462 177.584 0.016 0.000 1.165 408 A CA 2.501 54.551 52.037 0.022 0.000 0.645 408 A CB -0.168 18.846 19.000 0.022 0.000 0.807 408 A HN 1.697 nan 8.150 nan 0.000 0.453 409 A N -1.409 121.423 122.820 0.021 0.000 2.585 409 A HA 0.632 4.939 4.320 -0.021 0.000 0.281 409 A C -0.202 177.395 177.584 0.021 0.000 0.945 409 A CA -0.283 51.764 52.037 0.017 0.000 1.031 409 A CB 0.257 19.265 19.000 0.014 0.000 1.221 409 A HN 0.263 nan 8.150 nan 0.000 0.496 410 L N -0.167 121.069 121.223 0.022 0.000 2.466 410 L HA 0.467 4.795 4.340 -0.021 0.000 0.258 410 L C -0.629 176.250 176.870 0.015 0.000 0.973 410 L CA -0.954 53.899 54.840 0.022 0.000 0.826 410 L CB 2.061 44.142 42.059 0.037 0.000 1.372 410 L HN 0.108 nan 8.230 nan 0.000 0.409 411 E N 0.388 120.594 120.200 0.010 0.000 2.342 411 E HA 0.256 4.593 4.350 -0.021 0.000 0.257 411 E C 0.615 177.226 176.600 0.019 0.000 1.150 411 E CA 0.263 56.667 56.400 0.007 0.000 0.926 411 E CB 1.422 31.116 29.700 -0.011 0.000 1.074 411 E HN 0.703 nan 8.360 nan 0.000 0.449 412 A N 2.398 125.248 122.820 0.050 0.000 1.883 412 A HA -0.251 4.056 4.320 -0.021 0.000 0.217 412 A C 1.857 179.470 177.584 0.049 0.000 1.186 412 A CA 1.978 54.097 52.037 0.137 0.000 0.624 412 A CB -0.302 18.889 19.000 0.318 0.000 0.822 412 A HN 0.545 nan 8.150 nan 0.000 0.444 413 K N -0.751 119.518 120.400 -0.218 0.000 2.057 413 K HA -0.152 4.155 4.320 -0.021 0.000 0.207 413 K C 2.026 178.605 176.600 -0.035 0.000 1.049 413 K CA 1.605 57.650 56.287 -0.402 0.000 0.931 413 K CB -0.160 32.054 32.500 -0.477 0.000 0.714 413 K HN 0.432 nan 8.250 nan 0.000 0.440 414 E N 0.528 120.716 120.200 -0.020 0.000 2.051 414 E HA -0.164 4.173 4.350 -0.021 0.000 0.192 414 E C 1.924 178.551 176.600 0.045 0.000 0.991 414 E CA 1.146 57.558 56.400 0.020 0.000 0.799 414 E CB -0.066 29.643 29.700 0.014 0.000 0.748 414 E HN 0.186 nan 8.360 nan 0.000 0.449 415 R N 0.381 120.908 120.500 0.046 0.000 2.070 415 R HA -0.121 4.206 4.340 -0.021 0.000 0.233 415 R C 2.055 178.401 176.300 0.076 0.000 1.137 415 R CA 1.534 57.664 56.100 0.051 0.000 0.945 415 R CB -0.368 29.900 30.300 -0.054 0.000 0.845 415 R HN 0.089 nan 8.270 nan 0.000 0.430 416 V N 1.304 121.265 119.914 0.078 0.000 2.407 416 V HA -0.218 3.890 4.120 -0.021 0.000 0.248 416 V C 2.541 178.569 176.094 -0.110 0.000 1.055 416 V CA 1.863 64.222 62.300 0.099 0.000 1.049 416 V CB -0.752 31.297 31.823 0.378 0.000 0.662 416 V HN 0.586 nan 8.190 nan 0.000 0.455 417 A N -0.001 122.671 122.820 -0.247 0.000 1.877 417 A HA -0.206 4.101 4.320 -0.021 0.000 0.216 417 A C 2.171 179.629 177.584 -0.210 0.000 1.186 417 A CA 2.162 53.875 52.037 -0.540 0.000 0.620 417 A CB -0.589 18.248 19.000 -0.271 0.000 0.822 417 A HN 0.464 nan 8.150 nan 0.000 0.443 418 L N -1.735 119.479 121.223 -0.016 0.000 2.046 418 L HA -0.036 4.291 4.340 -0.021 0.000 0.208 418 L C 2.093 179.014 176.870 0.084 0.000 1.077 418 L CA 1.938 56.808 54.840 0.050 0.000 0.747 418 L CB -0.778 41.362 42.059 0.136 0.000 0.896 418 L HN 0.300 nan 8.230 nan 0.000 0.432 419 F N -0.074 119.848 119.950 -0.047 0.000 2.293 419 F HA -0.054 4.461 4.527 -0.020 0.000 0.300 419 F C 2.463 178.279 175.800 0.028 0.000 1.086 419 F CA 0.812 58.813 58.000 0.003 0.000 1.375 419 F CB -0.461 38.547 39.000 0.014 0.000 1.045 419 F HN 0.050 nan 8.300 nan 0.000 0.516 420 R N -0.222 120.333 120.500 0.092 0.000 2.092 420 R HA -0.116 4.212 4.340 -0.021 0.000 0.231 420 R C 2.193 178.590 176.300 0.163 0.000 1.119 420 R CA 0.810 56.950 56.100 0.068 0.000 0.970 420 R CB -1.237 28.945 30.300 -0.197 0.000 0.864 420 R HN 0.308 nan 8.270 nan 0.000 0.440 421 L N 0.750 121.986 121.223 0.021 0.000 2.044 421 L HA 0.020 4.348 4.340 -0.021 0.000 0.205 421 L C 2.210 179.065 176.870 -0.026 0.000 1.075 421 L CA 1.962 56.791 54.840 -0.019 0.000 0.747 421 L CB -0.801 41.210 42.059 -0.079 0.000 0.903 421 L HN 0.112 nan 8.230 nan 0.000 0.435 422 A N -1.008 121.780 122.820 -0.054 0.000 1.908 422 A HA -0.284 4.023 4.320 -0.021 0.000 0.218 422 A C 2.147 179.748 177.584 0.029 0.000 1.181 422 A CA 1.799 53.776 52.037 -0.100 0.000 0.627 422 A CB -1.523 17.335 19.000 -0.236 0.000 0.818 422 A HN 0.775 nan 8.150 nan 0.000 0.445 423 W N 0.995 122.263 121.300 -0.054 0.000 2.355 423 W HA -0.172 4.475 4.660 -0.021 0.000 0.309 423 W C 1.437 177.990 176.519 0.056 0.000 1.206 423 W CA 1.822 59.176 57.345 0.016 0.000 1.284 423 W CB -0.289 29.193 29.460 0.036 0.000 1.145 423 W HN 0.369 nan 8.180 nan 0.000 0.502 424 D N -0.140 120.226 120.400 -0.057 0.000 2.263 424 D HA -0.173 4.454 4.640 -0.021 0.000 0.208 424 D C 2.000 178.263 176.300 -0.060 0.000 0.971 424 D CA 1.368 55.214 54.000 -0.257 0.000 0.867 424 D CB -0.354 40.425 40.800 -0.035 0.000 0.929 424 D HN 0.242 nan 8.370 nan 0.000 0.492 425 M N -1.181 118.395 119.600 -0.040 0.000 2.556 425 M HA 0.028 4.495 4.480 -0.021 0.000 0.245 425 M C 1.293 177.659 176.300 0.110 0.000 1.128 425 M CA 0.893 56.203 55.300 0.015 0.000 1.069 425 M CB 0.505 32.962 32.600 -0.239 0.000 1.469 425 M HN 0.086 nan 8.290 nan 0.000 0.494 426 T N -4.282 110.274 114.554 0.003 0.000 3.434 426 T HA 0.231 4.568 4.350 -0.021 0.000 0.279 426 T C 1.225 175.889 174.700 -0.060 0.000 0.955 426 T CA -0.265 61.855 62.100 0.034 0.000 1.048 426 T CB -0.051 68.864 68.868 0.077 0.000 1.186 426 T HN 0.243 nan 8.240 nan 0.000 0.485 427 L N 2.730 123.839 121.223 -0.189 0.000 2.590 427 L HA 0.408 4.735 4.340 -0.021 0.000 0.227 427 L C 1.279 177.939 176.870 -0.349 0.000 1.099 427 L CA -0.091 54.647 54.840 -0.170 0.000 0.872 427 L CB 0.158 42.263 42.059 0.076 0.000 1.088 427 L HN 0.387 nan 8.230 nan 0.000 0.479 428 S N -0.265 114.936 115.700 -0.830 0.000 2.608 428 S HA 0.195 4.652 4.470 -0.021 0.000 0.261 428 S C 1.465 175.929 174.600 -0.228 0.000 1.314 428 S CA -0.037 57.709 58.200 -0.756 0.000 0.992 428 S CB 1.285 63.799 63.200 -1.143 0.000 0.935 428 S HN 0.195 nan 8.310 nan 0.000 0.564 429 G N 0.177 108.937 108.800 -0.067 0.000 2.442 429 G HA2 -0.181 3.767 3.960 -0.021 0.000 0.219 429 G HA3 -0.181 3.767 3.960 -0.021 0.000 0.219 429 G C 1.010 175.908 174.900 -0.003 0.000 1.141 429 G CA 0.828 45.929 45.100 0.002 0.000 0.763 429 G HN 0.742 nan 8.290 nan 0.000 0.554 430 F N 2.197 122.070 119.950 -0.128 0.000 2.113 430 F HA 0.076 4.591 4.527 -0.019 0.000 0.297 430 F C 2.544 178.282 175.800 -0.103 0.000 1.103 430 F CA 1.736 59.670 58.000 -0.111 0.000 1.248 430 F CB -0.428 38.496 39.000 -0.125 0.000 0.999 430 F HN 0.096 nan 8.300 nan 0.000 0.475 431 G N -0.226 108.534 108.800 -0.066 0.000 2.418 431 G HA2 -0.208 3.739 3.960 -0.021 0.000 0.217 431 G HA3 -0.208 3.739 3.960 -0.021 0.000 0.217 431 G C 1.776 176.621 174.900 -0.092 0.000 1.158 431 G CA 0.747 45.788 45.100 -0.099 0.000 0.771 431 G HN 0.614 nan 8.290 nan 0.000 0.545 432 A N 0.620 123.390 122.820 -0.083 0.000 1.930 432 A HA 0.044 4.352 4.320 -0.021 0.000 0.217 432 A C 2.297 179.865 177.584 -0.027 0.000 1.175 432 A CA 1.707 53.730 52.037 -0.024 0.000 0.627 432 A CB -0.426 18.568 19.000 -0.010 0.000 0.815 432 A HN 0.367 nan 8.150 nan 0.000 0.443 433 R N -0.690 119.753 120.500 -0.095 0.000 2.096 433 R HA -0.176 4.151 4.340 -0.021 0.000 0.235 433 R C 2.047 178.292 176.300 -0.091 0.000 1.127 433 R CA 1.601 57.648 56.100 -0.088 0.000 0.968 433 R CB -0.276 29.936 30.300 -0.148 0.000 0.861 433 R HN 0.464 nan 8.270 nan 0.000 0.440 434 Q N 0.582 120.250 119.800 -0.220 0.000 2.181 434 Q HA -0.229 4.098 4.340 -0.021 0.000 0.205 434 Q C 1.810 177.805 176.000 -0.009 0.000 0.980 434 Q CA 1.715 57.403 55.803 -0.193 0.000 0.862 434 Q CB -0.167 28.443 28.738 -0.213 0.000 0.905 434 Q HN 0.587 nan 8.270 nan 0.000 0.429 435 E N 0.227 120.510 120.200 0.139 0.000 2.047 435 E HA -0.176 4.161 4.350 -0.021 0.000 0.191 435 E C 2.053 178.747 176.600 0.157 0.000 0.987 435 E CA 0.653 57.203 56.400 0.249 0.000 0.799 435 E CB -0.021 29.802 29.700 0.205 0.000 0.752 435 E HN 0.197 nan 8.360 nan 0.000 0.449 436 L N 0.593 121.904 121.223 0.148 0.000 2.046 436 L HA -0.189 4.138 4.340 -0.021 0.000 0.208 436 L C 2.362 179.380 176.870 0.247 0.000 1.077 436 L CA 1.852 56.815 54.840 0.206 0.000 0.747 436 L CB -0.830 41.327 42.059 0.163 0.000 0.896 436 L HN 0.284 nan 8.230 nan 0.000 0.432 437 Y N 0.292 120.627 120.300 0.059 0.000 2.128 437 Y HA -0.257 4.279 4.550 -0.022 0.000 0.284 437 Y C 2.413 178.395 175.900 0.137 0.000 1.154 437 Y CA 2.099 60.237 58.100 0.064 0.000 1.149 437 Y CB -0.090 38.323 38.460 -0.078 0.000 0.976 437 Y HN 0.263 nan 8.280 nan 0.000 0.505 438 E N 0.444 120.723 120.200 0.132 0.000 2.110 438 E HA -0.184 4.153 4.350 -0.021 0.000 0.193 438 E C 2.259 178.869 176.600 0.017 0.000 0.988 438 E CA 1.263 57.715 56.400 0.086 0.000 0.804 438 E CB -0.307 29.238 29.700 -0.257 0.000 0.745 438 E HN 0.579 nan 8.360 nan 0.000 0.458 439 R N -0.876 119.589 120.500 -0.058 0.000 2.115 439 R HA -0.055 4.272 4.340 -0.021 0.000 0.230 439 R C 1.313 177.252 176.300 -0.602 0.000 1.111 439 R CA 1.078 56.981 56.100 -0.328 0.000 0.976 439 R CB -0.033 30.052 30.300 -0.359 0.000 0.870 439 R HN 0.153 nan 8.270 nan 0.000 0.445 440 F N -1.868 118.019 119.950 -0.106 0.000 2.798 440 F HA 0.114 4.631 4.527 -0.015 0.000 0.328 440 F C 1.268 176.931 175.800 -0.229 0.000 1.098 440 F CA -0.919 56.994 58.000 -0.145 0.000 1.172 440 F CB 0.040 38.988 39.000 -0.086 0.000 1.072 440 F HN -0.097 nan 8.300 nan 0.000 0.555 441 F N -0.330 119.442 119.950 -0.297 0.000 2.154 441 F HA -0.225 4.288 4.527 -0.023 0.000 0.301 441 F C 1.605 177.268 175.800 -0.228 0.000 1.087 441 F CA 1.636 59.322 58.000 -0.523 0.000 1.274 441 F CB -1.309 36.891 39.000 -1.333 0.000 1.009 441 F HN 0.030 nan 8.300 nan 0.000 0.485 442 F N 0.836 120.167 119.950 -1.033 0.000 2.789 442 F HA 0.422 4.935 4.527 -0.023 0.000 0.300 442 F C 1.241 176.874 175.800 -0.279 0.000 1.132 442 F CA 0.470 58.094 58.000 -0.627 0.000 1.404 442 F CB 0.261 38.778 39.000 -0.805 0.000 1.114 442 F HN 0.359 nan 8.300 nan 0.000 0.584 443 G N -0.070 108.724 108.800 -0.010 0.000 2.361 443 G HA2 -0.089 3.858 3.960 -0.021 0.000 0.331 443 G HA3 -0.089 3.858 3.960 -0.021 0.000 0.331 443 G C -1.966 173.000 174.900 0.110 0.000 1.324 443 G CA -1.022 44.117 45.100 0.064 0.000 0.984 443 G HN -0.146 nan 8.290 nan 0.000 0.586 444 D N 0.575 121.077 120.400 0.169 0.000 2.371 444 D HA 0.360 4.987 4.640 -0.021 0.000 0.256 444 D C -0.929 175.391 176.300 0.034 0.000 1.193 444 D CA -1.575 52.559 54.000 0.224 0.000 0.881 444 D CB 1.696 42.624 40.800 0.214 0.000 1.143 444 D HN -0.031 nan 8.370 nan 0.000 0.473 445 P HA -0.173 nan 4.420 nan 0.000 0.217 445 P C 1.570 178.834 177.300 -0.060 0.000 1.148 445 P CA 0.574 63.600 63.100 -0.123 0.000 0.828 445 P CB 0.378 31.888 31.700 -0.316 0.000 0.783 446 V N -0.259 119.620 119.914 -0.059 0.000 2.295 446 V HA -0.248 3.859 4.120 -0.021 0.000 0.246 446 V C 2.636 178.752 176.094 0.037 0.000 1.049 446 V CA 2.075 64.356 62.300 -0.032 0.000 1.024 446 V CB -0.899 30.915 31.823 -0.015 0.000 0.648 446 V HN 0.073 nan 8.190 nan 0.000 0.447 447 R N -0.700 119.828 120.500 0.046 0.000 2.090 447 R HA -0.044 4.283 4.340 -0.021 0.000 0.228 447 R C 2.303 178.638 176.300 0.059 0.000 1.110 447 R CA 1.304 57.435 56.100 0.051 0.000 0.973 447 R CB -0.195 30.131 30.300 0.045 0.000 0.869 447 R HN 0.409 nan 8.270 nan 0.000 0.440 448 M N -0.640 118.999 119.600 0.064 0.000 2.117 448 M HA -0.185 4.282 4.480 -0.021 0.000 0.262 448 M C 1.618 177.956 176.300 0.064 0.000 1.065 448 M CA 1.595 56.916 55.300 0.035 0.000 1.114 448 M CB -0.247 32.361 32.600 0.013 0.000 1.361 448 M HN 0.165 nan 8.290 nan 0.000 0.408 449 Y N 0.648 120.907 120.300 -0.068 0.000 2.242 449 Y HA -0.187 4.354 4.550 -0.016 0.000 0.291 449 Y C 2.493 178.395 175.900 0.003 0.000 1.137 449 Y CA 1.308 59.378 58.100 -0.050 0.000 1.181 449 Y CB -0.557 37.865 38.460 -0.064 0.000 0.989 449 Y HN 0.299 nan 8.280 nan 0.000 0.527 450 Q N -1.199 118.689 119.800 0.146 0.000 2.119 450 Q HA -0.141 4.186 4.340 -0.021 0.000 0.201 450 Q C 2.099 178.180 176.000 0.134 0.000 0.972 450 Q CA 1.863 57.737 55.803 0.119 0.000 0.847 450 Q CB -0.250 28.529 28.738 0.069 0.000 0.903 450 Q HN 0.373 nan 8.270 nan 0.000 0.433 451 T N 1.439 116.037 114.554 0.074 0.000 2.746 451 T HA -0.133 4.204 4.350 -0.021 0.000 0.267 451 T C 1.713 176.428 174.700 0.026 0.000 1.039 451 T CA 0.934 63.060 62.100 0.043 0.000 1.142 451 T CB -0.224 68.645 68.868 0.001 0.000 0.866 451 T HN 0.132 nan 8.240 nan 0.000 0.444 452 L N 0.578 121.788 121.223 -0.022 0.000 2.046 452 L HA -0.051 4.277 4.340 -0.021 0.000 0.208 452 L C 2.111 178.988 176.870 0.012 0.000 1.077 452 L CA 1.713 56.513 54.840 -0.066 0.000 0.747 452 L CB -1.002 40.917 42.059 -0.233 0.000 0.896 452 L HN 0.336 nan 8.230 nan 0.000 0.432 453 Y N 0.640 120.909 120.300 -0.051 0.000 2.128 453 Y HA -0.305 4.232 4.550 -0.021 0.000 0.284 453 Y C 2.245 178.173 175.900 0.047 0.000 1.154 453 Y CA 2.438 60.536 58.100 -0.003 0.000 1.149 453 Y CB -0.534 37.929 38.460 0.004 0.000 0.976 453 Y HN 0.427 nan 8.280 nan 0.000 0.505 454 N N -0.505 118.222 118.700 0.045 0.000 2.270 454 N HA -0.127 4.600 4.740 -0.021 0.000 0.181 454 N C 1.832 177.308 175.510 -0.056 0.000 1.016 454 N CA 1.612 54.643 53.050 -0.031 0.000 0.870 454 N CB -0.131 38.413 38.487 0.095 0.000 0.979 454 N HN 0.428 nan 8.380 nan 0.000 0.431 455 V N -2.060 117.848 119.914 -0.010 0.000 2.649 455 V HA 0.024 4.131 4.120 -0.021 0.000 0.248 455 V C 0.625 176.722 176.094 0.005 0.000 1.054 455 V CA 0.397 62.694 62.300 -0.005 0.000 1.073 455 V CB -0.910 30.917 31.823 0.006 0.000 0.699 455 V HN 0.126 nan 8.190 nan 0.000 0.463 456 Y N 3.258 123.490 120.300 -0.113 0.000 2.511 456 Y HA 0.305 4.845 4.550 -0.016 0.000 0.332 456 Y C 0.681 176.533 175.900 -0.080 0.000 1.177 456 Y CA -0.174 57.874 58.100 -0.087 0.000 1.422 456 Y CB 0.277 38.684 38.460 -0.088 0.000 1.271 456 Y HN 0.383 nan 8.280 nan 0.000 0.550 457 N N 4.809 123.272 118.700 -0.395 0.000 2.402 457 N HA 0.075 4.802 4.740 -0.021 0.000 0.252 457 N C -0.216 175.247 175.510 -0.079 0.000 1.118 457 N CA 0.130 53.038 53.050 -0.236 0.000 0.945 457 N CB 0.452 38.773 38.487 -0.276 0.000 1.147 457 N HN 0.650 nan 8.380 nan 0.000 0.495 458 K N 1.824 122.260 120.400 0.060 0.000 2.393 458 K HA -0.004 4.303 4.320 -0.021 0.000 0.193 458 K C 0.949 177.587 176.600 0.063 0.000 1.026 458 K CA 0.009 56.442 56.287 0.243 0.000 1.064 458 K CB 0.438 33.046 32.500 0.179 0.000 0.833 458 K HN 0.413 nan 8.250 nan 0.000 0.521 459 E N 2.095 122.249 120.200 -0.078 0.000 2.070 459 E HA -0.159 4.178 4.350 -0.021 0.000 0.197 459 E C -1.074 175.398 176.600 -0.214 0.000 1.004 459 E CA 1.676 58.006 56.400 -0.116 0.000 0.805 459 E CB -0.907 28.726 29.700 -0.112 0.000 0.744 459 E HN 0.101 nan 8.360 nan 0.000 0.451 460 P HA -0.148 nan 4.420 nan 0.000 0.215 460 P C 0.763 177.776 177.300 -0.479 0.000 1.153 460 P CA 1.501 64.286 63.100 -0.526 0.000 0.853 460 P CB -0.170 31.071 31.700 -0.764 0.000 0.788 461 Y N -0.220 120.093 120.300 0.023 0.000 2.263 461 Y HA -0.028 4.511 4.550 -0.018 0.000 0.292 461 Y C 2.197 178.114 175.900 0.029 0.000 1.130 461 Y CA 0.854 58.972 58.100 0.030 0.000 1.179 461 Y CB -1.231 37.257 38.460 0.047 0.000 0.998 461 Y HN -0.111 nan 8.280 nan 0.000 0.532 462 K N 0.081 120.542 120.400 0.101 0.000 2.057 462 K HA -0.202 4.105 4.320 -0.021 0.000 0.207 462 K C 2.052 178.679 176.600 0.045 0.000 1.049 462 K CA 1.582 57.915 56.287 0.077 0.000 0.931 462 K CB -0.088 32.446 32.500 0.057 0.000 0.714 462 K HN 0.103 nan 8.250 nan 0.000 0.440 463 E N 1.332 121.533 120.200 0.001 0.000 2.077 463 E HA -0.181 4.156 4.350 -0.021 0.000 0.193 463 E C 1.913 178.533 176.600 0.034 0.000 0.989 463 E CA 1.368 57.770 56.400 0.003 0.000 0.800 463 E CB -0.025 29.654 29.700 -0.036 0.000 0.746 463 E HN 0.131 nan 8.360 nan 0.000 0.452 464 R N -0.098 120.424 120.500 0.037 0.000 2.105 464 R HA -0.116 4.211 4.340 -0.021 0.000 0.239 464 R C 1.960 178.335 176.300 0.125 0.000 1.135 464 R CA 1.554 57.700 56.100 0.078 0.000 0.967 464 R CB -0.208 30.140 30.300 0.079 0.000 0.861 464 R HN 0.244 nan 8.270 nan 0.000 0.442 465 I N 0.768 121.402 120.570 0.106 0.000 2.286 465 I HA -0.179 3.979 4.170 -0.021 0.000 0.245 465 I C 2.277 178.486 176.117 0.152 0.000 1.104 465 I CA 1.249 62.623 61.300 0.122 0.000 1.397 465 I CB -1.028 37.020 38.000 0.080 0.000 1.072 465 I HN 0.235 nan 8.210 nan 0.000 0.417 466 R N 0.913 121.477 120.500 0.105 0.000 2.091 466 R HA -0.130 4.197 4.340 -0.021 0.000 0.238 466 R C 2.363 178.720 176.300 0.095 0.000 1.136 466 R CA 1.587 57.741 56.100 0.089 0.000 0.959 466 R CB -0.439 29.896 30.300 0.058 0.000 0.856 466 R HN 0.341 nan 8.270 nan 0.000 0.437 467 A N 0.881 123.759 122.820 0.097 0.000 1.877 467 A HA -0.195 4.112 4.320 -0.021 0.000 0.216 467 A C 1.982 179.624 177.584 0.095 0.000 1.186 467 A CA 1.153 53.238 52.037 0.079 0.000 0.620 467 A CB -0.692 18.353 19.000 0.075 0.000 0.822 467 A HN 0.332 nan 8.150 nan 0.000 0.443 468 F N 0.227 120.189 119.950 0.021 0.000 2.216 468 F HA -0.065 4.451 4.527 -0.019 0.000 0.300 468 F C 1.726 177.539 175.800 0.022 0.000 1.085 468 F CA 1.346 59.359 58.000 0.021 0.000 1.326 468 F CB -0.028 38.987 39.000 0.026 0.000 1.027 468 F HN 0.115 nan 8.300 nan 0.000 0.497 469 L N -0.453 120.887 121.223 0.196 0.000 2.554 469 L HA -0.080 4.248 4.340 -0.021 0.000 0.226 469 L C 2.051 178.950 176.870 0.048 0.000 1.137 469 L CA 0.434 55.352 54.840 0.129 0.000 0.863 469 L CB -0.469 41.673 42.059 0.138 0.000 0.985 469 L HN 0.027 nan 8.230 nan 0.000 0.451 470 K N 0.240 120.648 120.400 0.013 0.000 2.063 470 K HA -0.238 4.070 4.320 -0.021 0.000 0.208 470 K C 1.957 178.540 176.600 -0.028 0.000 1.048 470 K CA 1.385 57.672 56.287 -0.001 0.000 0.928 470 K CB 0.007 32.498 32.500 -0.014 0.000 0.713 470 K HN 0.047 nan 8.250 nan 0.000 0.442 471 E N 0.721 120.867 120.200 -0.090 0.000 2.153 471 E HA -0.116 4.221 4.350 -0.021 0.000 0.194 471 E C 1.748 178.301 176.600 -0.078 0.000 0.988 471 E CA 1.300 57.632 56.400 -0.113 0.000 0.811 471 E CB 0.002 29.576 29.700 -0.210 0.000 0.746 471 E HN 0.113 nan 8.360 nan 0.000 0.466 472 S N -0.192 115.484 115.700 -0.039 0.000 2.355 472 S HA -0.055 4.402 4.470 -0.021 0.000 0.222 472 S C 1.538 176.145 174.600 0.012 0.000 1.031 472 S CA 0.726 58.921 58.200 -0.009 0.000 0.993 472 S CB -0.109 63.125 63.200 0.056 0.000 0.859 472 S HN 0.242 nan 8.310 nan 0.000 0.453 473 L N 1.772 123.046 121.223 0.085 0.000 2.465 473 L HA -0.001 4.326 4.340 -0.021 0.000 0.224 473 L C 2.694 179.658 176.870 0.157 0.000 1.145 473 L CA 1.297 56.261 54.840 0.206 0.000 0.834 473 L CB -1.762 40.400 42.059 0.172 0.000 0.944 473 L HN 0.414 nan 8.230 nan 0.000 0.451 474 K N 0.373 120.788 120.400 0.026 0.000 2.288 474 K HA -0.045 4.262 4.320 -0.021 0.000 0.201 474 K C 1.991 178.549 176.600 -0.069 0.000 1.048 474 K CA 1.318 57.602 56.287 -0.005 0.000 0.956 474 K CB -1.328 31.152 32.500 -0.033 0.000 0.746 474 K HN 0.381 nan 8.250 nan 0.000 0.461 475 V N -2.446 117.343 119.914 -0.209 0.000 3.026 475 V HA -0.030 4.077 4.120 -0.021 0.000 0.265 475 V C 1.875 177.739 176.094 -0.382 0.000 1.121 475 V CA 1.261 63.357 62.300 -0.340 0.000 1.142 475 V CB -1.143 30.378 31.823 -0.503 0.000 0.730 475 V HN 0.386 nan 8.190 nan 0.000 0.503 476 F N 1.930 121.878 119.950 -0.004 0.000 2.765 476 F HA 0.333 4.846 4.527 -0.022 0.000 0.302 476 F C 1.412 177.210 175.800 -0.003 0.000 1.111 476 F CA -0.347 57.652 58.000 -0.002 0.000 1.359 476 F CB -0.166 38.834 39.000 0.000 0.000 1.097 476 F HN 0.475 nan 8.300 nan 0.000 0.577 477 E N 0.000 120.269 120.200 0.116 0.000 2.725 477 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 477 E CA 0.000 56.444 56.400 0.073 0.000 0.976 477 E CB 0.000 29.731 29.700 0.052 0.000 0.812 477 E HN 0.000 nan 8.360 nan 0.000 0.440