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 2yym_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTGAEYIEA LKTRPPNLWY KGEKVEDPTT HPVFRGIVRT MAALYDLQHD DATA SEQUENCE PRYREVLTYE EEGKRHGMSF LIPKTKEDLK RRGQAYKLWA DQNLGMMGRS DATA SEQUENCE PDYLNAVVMA YAASADYFGE FAENVRNYYR YLRDQDLATT HALTNPQVNR DATA SEQUENCE ARPPSGQPDP YIPVGVVKQT EKGIVVRGAR MTATFPLADE VLIFPSILLQ DATA SEQUENCE AGSEKYALAF ALPTSTPGLH FVCREALVGG DSPFDHPLSS RVEEMDCLVI DATA SEQUENCE FDDVLVPWER VFILGNVELC NNAYGATGAL NHMAHQVVAL KTAKTEAFLG DATA SEQUENCE VAALMAEGIG ADVYGHVQEK IAEIIVYLEA MRAFWTRAEE EAKENAYGLL DATA SEQUENCE VPDRGALDGA RNLYPRLYPR IREILEQIGA SGLITLPSEK DFKGPLGPFL DATA SEQUENCE EKFLQGAALE AKERVALFRL AWDMTLSGFG ARQELYERFF FGDPVRMYQT DATA SEQUENCE LYNVYNKEPY KERIHAFLKE SLKVFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.684 177.584 0.167 0.000 1.274 2 A CA 0.000 52.081 52.037 0.074 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 R N 0.684 121.244 120.500 0.100 0.000 2.641 3 R HA 0.570 4.894 4.340 -0.027 0.000 0.269 3 R C 0.695 177.096 176.300 0.168 0.000 1.074 3 R CA 0.753 56.825 56.100 -0.045 0.000 1.133 3 R CB 0.775 30.767 30.300 -0.514 0.000 1.029 3 R HN 0.892 nan 8.270 nan 0.000 0.488 4 T N -1.646 112.915 114.554 0.011 0.000 2.952 4 T HA 0.306 4.640 4.350 -0.027 0.000 0.286 4 T C 1.335 176.082 174.700 0.079 0.000 1.024 4 T CA -0.531 61.595 62.100 0.045 0.000 1.029 4 T CB 1.801 70.570 68.868 -0.164 0.000 1.094 4 T HN 0.577 nan 8.240 nan 0.000 0.515 5 G N 0.173 109.082 108.800 0.183 0.000 2.422 5 G HA2 -0.014 3.930 3.960 -0.027 0.000 0.218 5 G HA3 -0.014 3.930 3.960 -0.027 0.000 0.218 5 G C 1.698 176.704 174.900 0.176 0.000 1.146 5 G CA 0.748 45.995 45.100 0.245 0.000 0.769 5 G HN 1.090 nan 8.290 nan 0.000 0.547 6 A N 1.002 123.869 122.820 0.079 0.000 1.902 6 A HA -0.051 4.253 4.320 -0.027 0.000 0.217 6 A C 2.169 179.758 177.584 0.009 0.000 1.181 6 A CA 1.940 53.997 52.037 0.033 0.000 0.623 6 A CB -0.388 18.612 19.000 0.000 0.000 0.818 6 A HN 0.479 nan 8.150 nan 0.000 0.443 7 E N -1.706 118.488 120.200 -0.009 0.000 2.106 7 E HA -0.205 4.129 4.350 -0.027 0.000 0.192 7 E C 1.888 178.476 176.600 -0.019 0.000 0.984 7 E CA 1.432 57.809 56.400 -0.037 0.000 0.806 7 E CB -0.331 29.325 29.700 -0.073 0.000 0.750 7 E HN 0.822 nan 8.360 nan 0.000 0.458 8 Y N 1.516 121.740 120.300 -0.127 0.000 2.163 8 Y HA -0.169 4.366 4.550 -0.026 0.000 0.288 8 Y C 1.904 177.798 175.900 -0.010 0.000 1.136 8 Y CA 1.291 59.342 58.100 -0.082 0.000 1.147 8 Y CB -0.216 38.246 38.460 0.004 0.000 0.987 8 Y HN -0.080 nan 8.280 nan 0.000 0.509 9 I N 0.219 120.697 120.570 -0.153 0.000 2.226 9 I HA -0.239 3.915 4.170 -0.027 0.000 0.245 9 I C 2.365 178.365 176.117 -0.195 0.000 1.100 9 I CA 1.819 62.974 61.300 -0.242 0.000 1.374 9 I CB -0.404 37.562 38.000 -0.058 0.000 1.057 9 I HN 0.223 nan 8.210 nan 0.000 0.413 10 E N 1.565 121.696 120.200 -0.115 0.000 2.110 10 E HA -0.185 4.149 4.350 -0.027 0.000 0.193 10 E C 2.088 178.624 176.600 -0.108 0.000 0.988 10 E CA 1.641 57.986 56.400 -0.091 0.000 0.804 10 E CB -0.156 29.509 29.700 -0.059 0.000 0.745 10 E HN 0.404 nan 8.360 nan 0.000 0.458 11 A N 0.572 123.318 122.820 -0.122 0.000 1.902 11 A HA -0.128 4.176 4.320 -0.027 0.000 0.217 11 A C 2.334 179.831 177.584 -0.144 0.000 1.181 11 A CA 1.491 53.464 52.037 -0.106 0.000 0.623 11 A CB -0.735 18.220 19.000 -0.076 0.000 0.818 11 A HN 0.349 nan 8.150 nan 0.000 0.443 12 L N -0.928 120.146 121.223 -0.249 0.000 2.093 12 L HA -0.159 4.165 4.340 -0.027 0.000 0.208 12 L C 2.650 179.409 176.870 -0.186 0.000 1.085 12 L CA 1.779 56.462 54.840 -0.260 0.000 0.755 12 L CB -0.450 41.363 42.059 -0.410 0.000 0.904 12 L HN 0.450 nan 8.230 nan 0.000 0.435 13 K N -0.268 120.034 120.400 -0.163 0.000 2.057 13 K HA -0.149 4.155 4.320 -0.027 0.000 0.207 13 K C 2.011 178.558 176.600 -0.089 0.000 1.049 13 K CA 1.810 58.029 56.287 -0.113 0.000 0.931 13 K CB 0.044 32.489 32.500 -0.092 0.000 0.714 13 K HN 0.223 nan 8.250 nan 0.000 0.440 14 T N 1.064 115.569 114.554 -0.081 0.000 2.770 14 T HA -0.106 4.228 4.350 -0.027 0.000 0.263 14 T C 0.678 175.345 174.700 -0.055 0.000 1.039 14 T CA 1.213 63.278 62.100 -0.058 0.000 1.142 14 T CB -0.070 68.770 68.868 -0.047 0.000 0.868 14 T HN 0.388 nan 8.240 nan 0.000 0.435 15 R N 1.705 122.168 120.500 -0.062 0.000 2.651 15 R HA 0.348 4.672 4.340 -0.027 0.000 0.282 15 R C -3.226 173.029 176.300 -0.076 0.000 1.565 15 R CA -1.842 54.228 56.100 -0.050 0.000 1.661 15 R CB 0.540 30.827 30.300 -0.021 0.000 1.189 15 R HN 0.182 nan 8.270 nan 0.000 0.621 16 P HA 0.148 nan 4.420 nan 0.000 0.271 16 P C -2.289 174.931 177.300 -0.133 0.000 1.218 16 P CA -1.125 61.888 63.100 -0.144 0.000 0.780 16 P CB 0.725 32.333 31.700 -0.154 0.000 0.901 17 P HA 0.038 nan 4.420 nan 0.000 0.269 17 P C -0.218 177.033 177.300 -0.082 0.000 1.215 17 P CA -0.058 62.947 63.100 -0.158 0.000 0.780 17 P CB 0.290 31.766 31.700 -0.374 0.000 0.898 18 N N 1.815 120.577 118.700 0.103 0.000 2.971 18 N HA 0.128 4.852 4.740 -0.027 0.000 0.294 18 N C -0.012 175.660 175.510 0.270 0.000 1.210 18 N CA 0.296 53.433 53.050 0.144 0.000 1.157 18 N CB -0.835 37.749 38.487 0.161 0.000 1.450 18 N HN 0.355 nan 8.380 nan 0.000 0.527 19 L N 0.247 121.483 121.223 0.023 0.000 2.375 19 L HA 0.464 4.788 4.340 -0.027 0.000 0.271 19 L C -0.204 176.674 176.870 0.013 0.000 1.107 19 L CA -0.649 54.217 54.840 0.044 0.000 0.806 19 L CB 0.764 42.641 42.059 -0.304 0.000 1.146 19 L HN 0.199 nan 8.230 nan 0.000 0.447 20 W N 1.976 123.345 121.300 0.116 0.000 2.785 20 W HA 0.442 5.086 4.660 -0.027 0.000 0.333 20 W C -0.967 175.690 176.519 0.231 0.000 1.062 20 W CA -0.392 57.033 57.345 0.133 0.000 1.233 20 W CB 1.367 30.878 29.460 0.085 0.000 1.413 20 W HN 0.151 nan 8.180 nan 0.000 0.489 21 Y N 3.345 123.828 120.300 0.305 0.000 2.354 21 Y HA 0.303 4.836 4.550 -0.027 0.000 0.330 21 Y C 0.191 176.222 175.900 0.219 0.000 1.011 21 Y CA -1.943 56.304 58.100 0.245 0.000 1.099 21 Y CB 1.212 39.796 38.460 0.207 0.000 1.179 21 Y HN 0.576 nan 8.280 nan 0.000 0.442 22 K N 4.847 125.002 120.400 -0.408 0.000 3.451 22 K HA -0.235 4.069 4.320 -0.027 0.000 0.273 22 K C 0.912 177.506 176.600 -0.011 0.000 0.944 22 K CA 1.079 57.195 56.287 -0.284 0.000 0.734 22 K CB -1.553 30.691 32.500 -0.426 0.000 1.437 22 K HN 1.346 nan 8.250 nan 0.000 0.454 23 G N -0.297 108.563 108.800 0.101 0.000 2.184 23 G HA2 -0.329 3.615 3.960 -0.027 0.000 0.264 23 G HA3 -0.329 3.615 3.960 -0.027 0.000 0.264 23 G C -0.178 174.950 174.900 0.380 0.000 0.975 23 G CA 0.897 46.116 45.100 0.198 0.000 0.642 23 G HN 0.540 nan 8.290 nan 0.000 0.536 24 E N -0.083 120.323 120.200 0.342 0.000 2.288 24 E HA 0.514 4.848 4.350 -0.027 0.000 0.268 24 E C -0.336 176.227 176.600 -0.062 0.000 0.885 24 E CA -1.023 55.481 56.400 0.175 0.000 0.767 24 E CB 1.645 31.417 29.700 0.121 0.000 1.220 24 E HN 0.215 nan 8.360 nan 0.000 0.427 25 K N 0.952 121.038 120.400 -0.523 0.000 2.326 25 K HA 0.202 4.506 4.320 -0.027 0.000 0.275 25 K C -0.530 175.902 176.600 -0.280 0.000 1.018 25 K CA -0.309 55.520 56.287 -0.763 0.000 0.962 25 K CB 0.869 32.867 32.500 -0.837 0.000 0.953 25 K HN 0.178 nan 8.250 nan 0.000 0.475 26 V N 4.212 123.986 119.914 -0.232 0.000 2.389 26 V HA 0.011 4.115 4.120 -0.027 0.000 0.264 26 V C 1.069 177.087 176.094 -0.127 0.000 1.049 26 V CA 0.040 62.283 62.300 -0.094 0.000 0.932 26 V CB 0.613 32.302 31.823 -0.223 0.000 1.011 26 V HN 0.808 nan 8.190 nan 0.000 0.475 27 E N 2.418 122.587 120.200 -0.053 0.000 2.112 27 E HA -0.061 4.273 4.350 -0.027 0.000 0.190 27 E C 0.248 176.810 176.600 -0.064 0.000 0.979 27 E CA 0.762 57.120 56.400 -0.069 0.000 0.814 27 E CB 0.334 30.008 29.700 -0.045 0.000 0.762 27 E HN 0.680 nan 8.360 nan 0.000 0.460 28 D N -0.645 119.740 120.400 -0.025 0.000 2.330 28 D HA 0.076 4.700 4.640 -0.027 0.000 0.249 28 D C -2.055 174.247 176.300 0.003 0.000 1.306 28 D CA -2.071 51.908 54.000 -0.034 0.000 0.956 28 D CB 1.312 42.101 40.800 -0.018 0.000 1.261 28 D HN -0.199 nan 8.370 nan 0.000 0.544 29 P HA -0.132 nan 4.420 nan 0.000 0.222 29 P C 1.218 178.541 177.300 0.039 0.000 1.147 29 P CA 0.993 64.048 63.100 -0.074 0.000 0.790 29 P CB 0.004 31.503 31.700 -0.336 0.000 0.780 30 T N -3.115 111.425 114.554 -0.022 0.000 3.007 30 T HA -0.052 4.282 4.350 -0.027 0.000 0.270 30 T C 1.518 176.237 174.700 0.033 0.000 1.107 30 T CA 1.802 63.896 62.100 -0.010 0.000 1.118 30 T CB -1.215 67.617 68.868 -0.061 0.000 0.889 30 T HN 0.274 nan 8.240 nan 0.000 0.506 31 T N -2.871 111.715 114.554 0.054 0.000 2.975 31 T HA 0.197 4.531 4.350 -0.027 0.000 0.261 31 T C 0.548 175.295 174.700 0.079 0.000 0.984 31 T CA -0.515 61.613 62.100 0.047 0.000 0.911 31 T CB -0.417 68.459 68.868 0.014 0.000 1.127 31 T HN 0.473 nan 8.240 nan 0.000 0.514 32 H N 3.380 122.483 119.070 0.055 0.000 2.964 32 H HA 0.176 4.716 4.556 -0.026 0.000 0.328 32 H C -1.892 173.450 175.328 0.025 0.000 1.030 32 H CA -1.417 54.680 56.048 0.081 0.000 1.445 32 H CB 1.610 31.506 29.762 0.223 0.000 1.449 32 H HN -0.009 nan 8.280 nan 0.000 0.581 33 P HA -0.182 nan 4.420 nan 0.000 0.217 33 P C 1.450 178.733 177.300 -0.028 0.000 1.148 33 P CA 0.896 63.987 63.100 -0.014 0.000 0.828 33 P CB 0.365 32.006 31.700 -0.098 0.000 0.783 34 V N -2.651 117.262 119.914 -0.002 0.000 2.788 34 V HA -0.067 4.037 4.120 -0.027 0.000 0.251 34 V C 1.520 177.164 176.094 -0.749 0.000 1.068 34 V CA 1.532 63.484 62.300 -0.579 0.000 1.090 34 V CB -0.912 30.156 31.823 -1.258 0.000 0.710 34 V HN 0.025 nan 8.190 nan 0.000 0.467 35 F N 0.085 119.998 119.950 -0.060 0.000 2.712 35 F HA 0.200 4.711 4.527 -0.027 0.000 0.297 35 F C 2.314 178.105 175.800 -0.015 0.000 1.114 35 F CA -0.048 57.911 58.000 -0.068 0.000 1.305 35 F CB -0.360 38.563 39.000 -0.128 0.000 1.086 35 F HN 0.004 nan 8.300 nan 0.000 0.599 36 R N 0.852 121.444 120.500 0.153 0.000 2.127 36 R HA -0.069 4.255 4.340 -0.027 0.000 0.238 36 R C 2.153 178.493 176.300 0.068 0.000 1.134 36 R CA 1.594 57.753 56.100 0.098 0.000 0.975 36 R CB -1.422 28.917 30.300 0.065 0.000 0.865 36 R HN 0.299 nan 8.270 nan 0.000 0.447 37 G N 1.888 110.708 108.800 0.034 0.000 2.434 37 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.214 37 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.214 37 G C 1.343 176.263 174.900 0.033 0.000 1.202 37 G CA 0.723 45.828 45.100 0.009 0.000 0.788 37 G HN 0.294 nan 8.290 nan 0.000 0.539 38 I N 0.699 121.309 120.570 0.067 0.000 2.394 38 I HA -0.071 4.083 4.170 -0.027 0.000 0.251 38 I C 2.680 178.919 176.117 0.202 0.000 1.136 38 I CA 0.698 62.069 61.300 0.118 0.000 1.425 38 I CB -0.044 38.076 38.000 0.199 0.000 1.079 38 I HN 0.037 nan 8.210 nan 0.000 0.425 39 V N 0.906 120.950 119.914 0.218 0.000 2.343 39 V HA -0.270 3.834 4.120 -0.027 0.000 0.247 39 V C 2.692 178.950 176.094 0.274 0.000 1.051 39 V CA 2.221 64.697 62.300 0.292 0.000 1.036 39 V CB -0.860 31.053 31.823 0.150 0.000 0.654 39 V HN 0.454 nan 8.190 nan 0.000 0.451 40 R N -0.365 120.222 120.500 0.146 0.000 2.115 40 R HA -0.152 4.172 4.340 -0.027 0.000 0.230 40 R C 2.281 178.615 176.300 0.057 0.000 1.111 40 R CA 1.931 58.091 56.100 0.101 0.000 0.976 40 R CB -0.335 29.997 30.300 0.054 0.000 0.870 40 R HN 0.514 nan 8.270 nan 0.000 0.445 41 T N 0.851 115.415 114.554 0.017 0.000 2.777 41 T HA -0.149 4.185 4.350 -0.027 0.000 0.266 41 T C 1.544 176.137 174.700 -0.178 0.000 1.040 41 T CA 1.461 63.510 62.100 -0.085 0.000 1.141 41 T CB -0.131 68.670 68.868 -0.113 0.000 0.868 41 T HN 0.173 nan 8.240 nan 0.000 0.444 42 M N 1.758 121.276 119.600 -0.136 0.000 2.175 42 M HA 0.172 4.636 4.480 -0.027 0.000 0.264 42 M C 2.280 178.386 176.300 -0.323 0.000 1.063 42 M CA 1.214 56.292 55.300 -0.370 0.000 1.119 42 M CB -0.776 31.669 32.600 -0.258 0.000 1.377 42 M HN 0.191 nan 8.290 nan 0.000 0.415 43 A N -0.227 122.623 122.820 0.049 0.000 1.908 43 A HA 0.007 4.311 4.320 -0.027 0.000 0.218 43 A C 2.360 180.008 177.584 0.106 0.000 1.181 43 A CA 2.041 54.223 52.037 0.241 0.000 0.627 43 A CB -1.411 17.780 19.000 0.319 0.000 0.818 43 A HN 0.631 nan 8.150 nan 0.000 0.445 44 A N -0.425 122.393 122.820 -0.005 0.000 1.969 44 A HA 0.013 4.317 4.320 -0.027 0.000 0.218 44 A C 2.135 179.657 177.584 -0.104 0.000 1.169 44 A CA 1.362 53.382 52.037 -0.028 0.000 0.635 44 A CB -0.511 18.454 19.000 -0.058 0.000 0.810 44 A HN 0.482 nan 8.150 nan 0.000 0.445 45 L N -2.160 118.859 121.223 -0.339 0.000 2.056 45 L HA -0.183 4.141 4.340 -0.027 0.000 0.207 45 L C 2.540 179.306 176.870 -0.174 0.000 1.078 45 L CA 1.266 55.723 54.840 -0.638 0.000 0.749 45 L CB -0.626 40.526 42.059 -1.513 0.000 0.901 45 L HN 0.415 nan 8.230 nan 0.000 0.433 46 Y N 0.368 120.630 120.300 -0.063 0.000 2.200 46 Y HA -0.245 4.289 4.550 -0.026 0.000 0.290 46 Y C 2.507 178.554 175.900 0.245 0.000 1.137 46 Y CA 1.087 59.282 58.100 0.158 0.000 1.163 46 Y CB -0.529 37.991 38.460 0.100 0.000 0.988 46 Y HN 0.209 nan 8.280 nan 0.000 0.518 47 D N -0.365 120.248 120.400 0.354 0.000 2.178 47 D HA -0.155 4.469 4.640 -0.027 0.000 0.201 47 D C 2.175 178.661 176.300 0.310 0.000 0.980 47 D CA 0.811 55.012 54.000 0.334 0.000 0.842 47 D CB -0.404 40.517 40.800 0.200 0.000 0.948 47 D HN 0.224 nan 8.370 nan 0.000 0.472 48 L N 1.112 122.485 121.223 0.249 0.000 2.265 48 L HA -0.166 4.159 4.340 -0.027 0.000 0.215 48 L C 2.044 179.065 176.870 0.252 0.000 1.117 48 L CA 1.435 56.428 54.840 0.256 0.000 0.782 48 L CB -0.366 41.820 42.059 0.212 0.000 0.914 48 L HN 0.019 nan 8.230 nan 0.000 0.441 49 Q N -1.612 118.301 119.800 0.189 0.000 2.364 49 Q HA -0.139 4.185 4.340 -0.027 0.000 0.207 49 Q C 1.082 176.918 176.000 -0.272 0.000 0.970 49 Q CA 1.023 56.798 55.803 -0.046 0.000 0.888 49 Q CB -0.073 28.584 28.738 -0.135 0.000 0.951 49 Q HN 0.688 nan 8.270 nan 0.000 0.469 50 H N -0.481 118.679 119.070 0.149 0.000 2.652 50 H HA 0.104 4.644 4.556 -0.026 0.000 0.274 50 H C 0.001 175.380 175.328 0.086 0.000 1.021 50 H CA -0.064 56.042 56.048 0.097 0.000 1.187 50 H CB 0.526 30.336 29.762 0.081 0.000 1.505 50 H HN 0.153 nan 8.280 nan 0.000 0.530 51 D N 3.346 123.857 120.400 0.185 0.000 2.371 51 D HA 0.001 4.625 4.640 -0.027 0.000 0.256 51 D C -1.310 175.008 176.300 0.030 0.000 1.193 51 D CA -1.784 52.292 54.000 0.128 0.000 0.881 51 D CB 2.063 42.994 40.800 0.219 0.000 1.143 51 D HN 0.094 nan 8.370 nan 0.000 0.473 52 P HA -0.178 nan 4.420 nan 0.000 0.217 52 P C 1.085 178.304 177.300 -0.135 0.000 1.148 52 P CA 0.999 64.069 63.100 -0.050 0.000 0.828 52 P CB 0.329 32.005 31.700 -0.040 0.000 0.783 53 R N -1.380 118.942 120.500 -0.297 0.000 2.152 53 R HA -0.107 4.217 4.340 -0.027 0.000 0.232 53 R C 1.533 177.485 176.300 -0.579 0.000 1.117 53 R CA 1.339 57.107 56.100 -0.552 0.000 0.981 53 R CB -0.448 29.273 30.300 -0.966 0.000 0.870 53 R HN 0.358 nan 8.270 nan 0.000 0.451 54 Y N -1.768 118.548 120.300 0.026 0.000 2.527 54 Y HA 0.252 4.786 4.550 -0.026 0.000 0.247 54 Y C 1.704 177.603 175.900 -0.002 0.000 1.138 54 Y CA -0.753 57.359 58.100 0.020 0.000 1.228 54 Y CB 0.117 38.601 38.460 0.040 0.000 1.252 54 Y HN -0.207 nan 8.280 nan 0.000 0.531 55 R N 1.650 122.198 120.500 0.081 0.000 2.096 55 R HA -0.152 4.172 4.340 -0.027 0.000 0.240 55 R C 1.544 177.857 176.300 0.022 0.000 1.139 55 R CA 2.032 58.148 56.100 0.028 0.000 0.952 55 R CB -0.222 30.080 30.300 0.004 0.000 0.854 55 R HN 0.156 nan 8.270 nan 0.000 0.436 56 E N -0.428 119.790 120.200 0.029 0.000 2.274 56 E HA -0.064 4.270 4.350 -0.027 0.000 0.194 56 E C 1.912 178.534 176.600 0.038 0.000 0.996 56 E CA 0.961 57.380 56.400 0.031 0.000 0.840 56 E CB 0.019 29.733 29.700 0.025 0.000 0.772 56 E HN 0.248 nan 8.360 nan 0.000 0.491 57 V N 0.616 120.562 119.914 0.053 0.000 2.500 57 V HA -0.083 4.021 4.120 -0.027 0.000 0.243 57 V C 2.196 178.273 176.094 -0.028 0.000 1.039 57 V CA 0.911 63.231 62.300 0.035 0.000 1.053 57 V CB -0.190 31.686 31.823 0.087 0.000 0.695 57 V HN 0.168 nan 8.190 nan 0.000 0.463 58 L N 0.214 121.417 121.223 -0.033 0.000 2.529 58 L HA 0.166 4.491 4.340 -0.027 0.000 0.223 58 L C 0.974 177.779 176.870 -0.108 0.000 1.113 58 L CA 0.709 55.466 54.840 -0.139 0.000 0.861 58 L CB -0.190 41.792 42.059 -0.128 0.000 1.012 58 L HN 0.548 nan 8.230 nan 0.000 0.461 59 T N -2.819 111.715 114.554 -0.033 0.000 2.841 59 T HA 0.539 4.873 4.350 -0.027 0.000 0.296 59 T C -1.040 173.708 174.700 0.081 0.000 1.166 59 T CA -0.648 61.438 62.100 -0.023 0.000 1.007 59 T CB 2.154 70.956 68.868 -0.110 0.000 1.253 59 T HN 0.079 nan 8.240 nan 0.000 0.511 60 Y N -1.319 118.978 120.300 -0.004 0.000 2.553 60 Y HA 0.826 5.360 4.550 -0.027 0.000 0.347 60 Y C -0.584 175.305 175.900 -0.018 0.000 1.019 60 Y CA -1.277 56.825 58.100 0.004 0.000 1.032 60 Y CB 1.477 39.958 38.460 0.035 0.000 1.284 60 Y HN 0.886 nan 8.280 nan 0.000 0.466 61 E N 1.657 121.921 120.200 0.106 0.000 2.231 61 E HA 0.365 4.699 4.350 -0.027 0.000 0.277 61 E C -1.401 175.268 176.600 0.115 0.000 0.999 61 E CA -0.687 55.710 56.400 -0.006 0.000 0.827 61 E CB 1.188 30.889 29.700 0.002 0.000 1.101 61 E HN 0.762 nan 8.360 nan 0.000 0.393 62 E N 3.852 124.069 120.200 0.028 0.000 2.378 62 E HA 0.082 4.416 4.350 -0.027 0.000 0.282 62 E C -1.292 175.348 176.600 0.067 0.000 0.910 62 E CA -0.223 56.259 56.400 0.136 0.000 0.816 62 E CB 0.626 30.531 29.700 0.343 0.000 1.359 62 E HN 0.660 nan 8.360 nan 0.000 0.397 63 E N 2.547 122.782 120.200 0.058 0.000 2.252 63 E HA -0.298 4.036 4.350 -0.027 0.000 0.218 63 E C 0.661 177.265 176.600 0.006 0.000 1.253 63 E CA 0.822 57.246 56.400 0.040 0.000 0.705 63 E CB -1.378 28.360 29.700 0.063 0.000 1.172 63 E HN 1.070 nan 8.360 nan 0.000 0.369 64 G N -0.947 107.844 108.800 -0.016 0.000 2.234 64 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.260 64 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.260 64 G C 0.298 175.146 174.900 -0.086 0.000 0.987 64 G CA 0.842 45.919 45.100 -0.037 0.000 0.625 64 G HN 0.171 nan 8.290 nan 0.000 0.532 65 K N -0.040 120.272 120.400 -0.147 0.000 2.166 65 K HA 0.703 5.007 4.320 -0.027 0.000 0.245 65 K C -0.020 176.284 176.600 -0.494 0.000 0.967 65 K CA -0.933 55.170 56.287 -0.308 0.000 0.863 65 K CB 1.903 34.185 32.500 -0.364 0.000 1.107 65 K HN 0.313 nan 8.250 nan 0.000 0.436 66 R N 1.679 121.844 120.500 -0.557 0.000 2.439 66 R HA 0.283 4.608 4.340 -0.027 0.000 0.310 66 R C -0.837 175.065 176.300 -0.663 0.000 0.955 66 R CA -0.397 55.386 56.100 -0.528 0.000 0.853 66 R CB 0.719 30.868 30.300 -0.250 0.000 1.171 66 R HN 0.615 nan 8.270 nan 0.000 0.449 67 H N 1.396 120.127 119.070 -0.564 0.000 2.710 67 H HA 0.333 4.873 4.556 -0.027 0.000 0.361 67 H C 0.122 175.228 175.328 -0.370 0.000 1.175 67 H CA -0.765 54.964 56.048 -0.533 0.000 1.206 67 H CB 1.778 31.102 29.762 -0.731 0.000 1.750 67 H HN 0.846 nan 8.280 nan 0.000 0.553 68 G N 0.543 109.423 108.800 0.135 0.000 2.398 68 G HA2 0.098 4.042 3.960 -0.027 0.000 0.246 68 G HA3 0.098 4.042 3.960 -0.027 0.000 0.246 68 G C 1.067 176.096 174.900 0.215 0.000 1.289 68 G CA -0.324 44.862 45.100 0.145 0.000 0.869 68 G HN 0.573 nan 8.290 nan 0.000 0.543 69 M N 2.834 122.469 119.600 0.059 0.000 2.195 69 M HA -0.163 4.301 4.480 -0.027 0.000 0.260 69 M C 2.632 178.919 176.300 -0.022 0.000 1.066 69 M CA 2.141 57.504 55.300 0.104 0.000 1.089 69 M CB -0.368 32.165 32.600 -0.111 0.000 1.377 69 M HN 0.640 nan 8.290 nan 0.000 0.411 70 S N -1.194 114.379 115.700 -0.211 0.000 2.595 70 S HA -0.073 4.381 4.470 -0.027 0.000 0.235 70 S C 1.364 175.807 174.600 -0.261 0.000 0.974 70 S CA 0.560 58.590 58.200 -0.283 0.000 0.942 70 S CB -1.030 61.960 63.200 -0.349 0.000 0.766 70 S HN 0.491 nan 8.310 nan 0.000 0.536 71 F N 0.609 120.642 119.950 0.137 0.000 2.746 71 F HA 0.464 4.975 4.527 -0.025 0.000 0.297 71 F C 0.712 176.676 175.800 0.273 0.000 1.113 71 F CA -1.030 57.107 58.000 0.229 0.000 1.367 71 F CB -0.100 38.974 39.000 0.124 0.000 1.111 71 F HN 0.189 nan 8.300 nan 0.000 0.590 72 L N 1.927 123.306 121.223 0.260 0.000 2.534 72 L HA 0.096 4.420 4.340 -0.027 0.000 0.271 72 L C -0.030 176.786 176.870 -0.089 0.000 1.178 72 L CA 0.325 55.079 54.840 -0.144 0.000 0.907 72 L CB -0.222 41.575 42.059 -0.438 0.000 1.164 72 L HN -0.002 nan 8.230 nan 0.000 0.482 73 I N 8.862 129.387 120.570 -0.076 0.000 2.347 73 I HA 0.200 4.354 4.170 -0.027 0.000 0.294 73 I C -1.751 174.313 176.117 -0.089 0.000 1.090 73 I CA -1.684 59.561 61.300 -0.093 0.000 1.314 73 I CB 0.394 38.346 38.000 -0.081 0.000 1.423 73 I HN 0.567 nan 8.210 nan 0.000 0.503 74 P HA 0.089 nan 4.420 nan 0.000 0.271 74 P C -0.373 176.932 177.300 0.010 0.000 1.220 74 P CA -0.276 62.814 63.100 -0.015 0.000 0.768 74 P CB 1.391 33.127 31.700 0.060 0.000 0.848 75 K N 0.986 121.387 120.400 0.001 0.000 2.370 75 K HA 0.142 4.446 4.320 -0.027 0.000 0.194 75 K C 1.133 177.745 176.600 0.020 0.000 1.070 75 K CA 0.777 57.072 56.287 0.012 0.000 0.998 75 K CB 0.228 32.729 32.500 0.002 0.000 0.911 75 K HN 0.630 nan 8.250 nan 0.000 0.533 76 T N -2.712 111.855 114.554 0.020 0.000 2.887 76 T HA 0.407 4.741 4.350 -0.027 0.000 0.292 76 T C 0.817 175.537 174.700 0.035 0.000 1.087 76 T CA -0.805 61.309 62.100 0.023 0.000 1.009 76 T CB 2.243 71.120 68.868 0.015 0.000 1.203 76 T HN -0.209 nan 8.240 nan 0.000 0.518 77 K N -0.077 120.342 120.400 0.032 0.000 2.147 77 K HA -0.094 4.210 4.320 -0.027 0.000 0.205 77 K C 1.995 178.622 176.600 0.046 0.000 1.049 77 K CA 1.302 57.614 56.287 0.041 0.000 0.936 77 K CB -0.110 32.407 32.500 0.029 0.000 0.722 77 K HN 0.659 nan 8.250 nan 0.000 0.446 78 E N 1.720 121.938 120.200 0.030 0.000 2.110 78 E HA -0.189 4.145 4.350 -0.027 0.000 0.193 78 E C 1.252 177.869 176.600 0.028 0.000 0.988 78 E CA 1.570 57.986 56.400 0.026 0.000 0.804 78 E CB -0.104 29.604 29.700 0.014 0.000 0.745 78 E HN 0.159 nan 8.360 nan 0.000 0.458 79 D N -0.283 120.130 120.400 0.021 0.000 2.144 79 D HA -0.137 4.487 4.640 -0.027 0.000 0.200 79 D C 1.868 178.192 176.300 0.041 0.000 0.978 79 D CA 0.604 54.605 54.000 0.003 0.000 0.833 79 D CB -0.243 40.547 40.800 -0.017 0.000 0.961 79 D HN 0.193 nan 8.370 nan 0.000 0.470 80 L N 1.254 122.535 121.223 0.097 0.000 2.046 80 L HA -0.132 4.192 4.340 -0.027 0.000 0.208 80 L C 2.150 179.173 176.870 0.255 0.000 1.077 80 L CA 1.654 56.615 54.840 0.201 0.000 0.747 80 L CB -0.405 41.756 42.059 0.170 0.000 0.896 80 L HN -0.108 nan 8.230 nan 0.000 0.432 81 K N -0.822 119.678 120.400 0.166 0.000 2.097 81 K HA -0.189 4.115 4.320 -0.027 0.000 0.206 81 K C 2.249 178.908 176.600 0.098 0.000 1.049 81 K CA 1.273 57.656 56.287 0.160 0.000 0.933 81 K CB -0.040 32.507 32.500 0.079 0.000 0.717 81 K HN 0.244 nan 8.250 nan 0.000 0.442 82 R N 0.174 120.695 120.500 0.034 0.000 2.081 82 R HA -0.077 4.247 4.340 -0.027 0.000 0.235 82 R C 2.508 178.739 176.300 -0.115 0.000 1.131 82 R CA 1.673 57.758 56.100 -0.024 0.000 0.960 82 R CB -0.174 30.105 30.300 -0.034 0.000 0.856 82 R HN 0.192 nan 8.270 nan 0.000 0.436 83 R N -0.383 120.020 120.500 -0.161 0.000 2.081 83 R HA -0.078 4.246 4.340 -0.027 0.000 0.235 83 R C 2.432 178.272 176.300 -0.767 0.000 1.131 83 R CA 1.362 57.179 56.100 -0.472 0.000 0.960 83 R CB -0.519 29.563 30.300 -0.363 0.000 0.856 83 R HN 0.344 nan 8.270 nan 0.000 0.436 84 G N 0.770 109.397 108.800 -0.288 0.000 2.418 84 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.217 84 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.217 84 G C 1.322 176.327 174.900 0.175 0.000 1.158 84 G CA 0.321 45.420 45.100 -0.002 0.000 0.771 84 G HN 0.196 nan 8.290 nan 0.000 0.545 85 Q N 0.430 120.301 119.800 0.118 0.000 2.167 85 Q HA 0.050 4.374 4.340 -0.027 0.000 0.202 85 Q C 2.871 178.875 176.000 0.006 0.000 0.970 85 Q CA 1.266 57.140 55.803 0.119 0.000 0.855 85 Q CB -0.531 28.245 28.738 0.064 0.000 0.911 85 Q HN 0.478 nan 8.270 nan 0.000 0.438 86 A N -0.141 122.583 122.820 -0.159 0.000 1.929 86 A HA -0.149 4.155 4.320 -0.027 0.000 0.216 86 A C 1.755 179.222 177.584 -0.195 0.000 1.176 86 A CA 0.867 52.747 52.037 -0.262 0.000 0.628 86 A CB -0.639 18.113 19.000 -0.413 0.000 0.816 86 A HN 0.254 nan 8.150 nan 0.000 0.444 87 Y N 0.268 120.466 120.300 -0.170 0.000 2.128 87 Y HA -0.194 4.341 4.550 -0.025 0.000 0.284 87 Y C 2.396 178.250 175.900 -0.077 0.000 1.154 87 Y CA 1.674 59.677 58.100 -0.161 0.000 1.149 87 Y CB -0.690 37.612 38.460 -0.264 0.000 0.976 87 Y HN 0.277 nan 8.280 nan 0.000 0.505 88 K N 0.542 121.028 120.400 0.144 0.000 2.026 88 K HA -0.144 4.160 4.320 -0.027 0.000 0.208 88 K C 2.036 178.706 176.600 0.117 0.000 1.048 88 K CA 1.077 57.453 56.287 0.148 0.000 0.929 88 K CB -0.915 31.794 32.500 0.349 0.000 0.713 88 K HN 0.236 nan 8.250 nan 0.000 0.439 89 L N -0.393 120.881 121.223 0.086 0.000 2.046 89 L HA -0.113 4.211 4.340 -0.027 0.000 0.208 89 L C 1.856 178.795 176.870 0.114 0.000 1.077 89 L CA 1.775 56.637 54.840 0.037 0.000 0.747 89 L CB -0.721 41.316 42.059 -0.037 0.000 0.896 89 L HN 0.314 nan 8.230 nan 0.000 0.432 90 W N -0.083 121.155 121.300 -0.103 0.000 2.355 90 W HA -0.084 4.559 4.660 -0.028 0.000 0.309 90 W C 2.679 179.120 176.519 -0.130 0.000 1.206 90 W CA 1.800 59.067 57.345 -0.131 0.000 1.284 90 W CB -1.212 28.172 29.460 -0.127 0.000 1.145 90 W HN 0.323 nan 8.180 nan 0.000 0.502 91 A N 0.000 122.894 122.820 0.122 0.000 1.908 91 A HA -0.226 4.078 4.320 -0.027 0.000 0.218 91 A C 1.776 179.352 177.584 -0.013 0.000 1.181 91 A CA 2.170 54.209 52.037 0.003 0.000 0.627 91 A CB -0.878 18.111 19.000 -0.019 0.000 0.818 91 A HN 0.168 nan 8.150 nan 0.000 0.445 92 D N -0.330 120.078 120.400 0.015 0.000 2.218 92 D HA -0.128 4.496 4.640 -0.027 0.000 0.204 92 D C 2.013 178.296 176.300 -0.030 0.000 0.976 92 D CA 1.027 55.030 54.000 0.005 0.000 0.853 92 D CB -0.258 40.553 40.800 0.019 0.000 0.939 92 D HN 0.401 nan 8.370 nan 0.000 0.481 93 Q N 0.261 120.026 119.800 -0.058 0.000 2.181 93 Q HA -0.099 4.225 4.340 -0.027 0.000 0.205 93 Q C 0.679 176.622 176.000 -0.095 0.000 0.980 93 Q CA 0.975 56.724 55.803 -0.091 0.000 0.862 93 Q CB -0.488 28.164 28.738 -0.143 0.000 0.905 93 Q HN 0.450 nan 8.270 nan 0.000 0.429 94 N N -0.382 118.258 118.700 -0.099 0.000 2.351 94 N HA 0.274 4.998 4.740 -0.027 0.000 0.254 94 N C -0.524 174.955 175.510 -0.052 0.000 1.241 94 N CA -0.102 52.892 53.050 -0.094 0.000 0.883 94 N CB 0.682 39.086 38.487 -0.139 0.000 1.202 94 N HN 0.003 nan 8.380 nan 0.000 0.512 95 L N -0.226 120.979 121.223 -0.031 0.000 3.839 95 L HA -0.294 4.030 4.340 -0.027 0.000 0.416 95 L C 1.050 177.941 176.870 0.035 0.000 1.195 95 L CA 0.575 55.418 54.840 0.004 0.000 0.946 95 L CB -2.203 39.850 42.059 -0.010 0.000 1.891 95 L HN 0.505 nan 8.230 nan 0.000 0.963 96 G N -1.571 107.226 108.800 -0.004 0.000 2.168 96 G HA2 -0.354 3.590 3.960 -0.027 0.000 0.257 96 G HA3 -0.354 3.590 3.960 -0.027 0.000 0.257 96 G C 0.752 175.629 174.900 -0.039 0.000 0.997 96 G CA 0.591 45.678 45.100 -0.021 0.000 0.708 96 G HN 0.335 nan 8.290 nan 0.000 0.520 97 M N -0.810 118.773 119.600 -0.029 0.000 2.506 97 M HA 0.329 4.793 4.480 -0.027 0.000 0.260 97 M C 1.569 177.781 176.300 -0.145 0.000 1.104 97 M CA 0.506 55.793 55.300 -0.022 0.000 1.112 97 M CB -0.148 32.534 32.600 0.137 0.000 1.401 97 M HN 0.481 nan 8.290 nan 0.000 0.473 98 M N 0.623 120.102 119.600 -0.201 0.000 2.094 98 M HA 0.291 4.755 4.480 -0.027 0.000 0.348 98 M C 0.996 177.057 176.300 -0.398 0.000 1.267 98 M CA -0.199 54.916 55.300 -0.309 0.000 1.125 98 M CB 0.758 33.153 32.600 -0.342 0.000 1.527 98 M HN 0.181 nan 8.290 nan 0.000 0.447 99 G N 3.398 111.872 108.800 -0.544 0.000 2.603 99 G HA2 -0.029 3.915 3.960 -0.027 0.000 0.214 99 G HA3 -0.029 3.915 3.960 -0.027 0.000 0.214 99 G C 0.827 175.421 174.900 -0.509 0.000 1.140 99 G CA 0.112 44.844 45.100 -0.612 0.000 0.800 99 G HN 0.546 nan 8.290 nan 0.000 0.533 100 R N 1.008 121.251 120.500 -0.428 0.000 2.865 100 R HA 0.270 4.594 4.340 -0.027 0.000 0.370 100 R C 0.501 176.597 176.300 -0.341 0.000 1.168 100 R CA -0.348 55.573 56.100 -0.297 0.000 1.058 100 R CB 0.271 30.536 30.300 -0.058 0.000 1.419 100 R HN 0.266 nan 8.270 nan 0.000 0.580 101 S N -0.288 115.169 115.700 -0.404 0.000 2.568 101 S HA 0.108 4.562 4.470 -0.027 0.000 0.282 101 S C -1.255 173.262 174.600 -0.138 0.000 1.338 101 S CA -0.899 57.047 58.200 -0.425 0.000 1.045 101 S CB 0.855 63.854 63.200 -0.335 0.000 0.873 101 S HN 0.126 nan 8.310 nan 0.000 0.516 102 P HA -0.184 nan 4.420 nan 0.000 0.220 102 P C 0.786 178.136 177.300 0.083 0.000 1.144 102 P CA 1.474 64.630 63.100 0.092 0.000 0.800 102 P CB -0.208 31.577 31.700 0.142 0.000 0.772 103 D N -0.992 119.498 120.400 0.150 0.000 2.263 103 D HA -0.235 4.389 4.640 -0.027 0.000 0.208 103 D C 2.012 178.328 176.300 0.027 0.000 0.971 103 D CA 0.800 54.825 54.000 0.042 0.000 0.867 103 D CB -1.445 39.406 40.800 0.085 0.000 0.929 103 D HN 0.238 nan 8.370 nan 0.000 0.492 104 Y N 1.282 121.503 120.300 -0.132 0.000 2.163 104 Y HA -0.034 4.500 4.550 -0.026 0.000 0.288 104 Y C 2.152 177.954 175.900 -0.163 0.000 1.136 104 Y CA 1.375 59.351 58.100 -0.206 0.000 1.147 104 Y CB -0.272 38.041 38.460 -0.245 0.000 0.987 104 Y HN -0.094 nan 8.280 nan 0.000 0.509 105 L N 0.185 121.354 121.223 -0.090 0.000 2.217 105 L HA -0.163 4.161 4.340 -0.027 0.000 0.211 105 L C 1.912 178.704 176.870 -0.130 0.000 1.107 105 L CA 0.778 55.507 54.840 -0.186 0.000 0.783 105 L CB -0.572 41.432 42.059 -0.091 0.000 0.919 105 L HN 0.258 nan 8.230 nan 0.000 0.442 106 N N 0.693 119.309 118.700 -0.140 0.000 2.223 106 N HA -0.136 4.588 4.740 -0.027 0.000 0.185 106 N C 1.909 177.331 175.510 -0.146 0.000 1.016 106 N CA 1.410 54.319 53.050 -0.236 0.000 0.863 106 N CB -0.183 37.883 38.487 -0.702 0.000 0.983 106 N HN 0.291 nan 8.380 nan 0.000 0.429 107 A N 0.698 123.444 122.820 -0.123 0.000 1.902 107 A HA -0.077 4.227 4.320 -0.027 0.000 0.217 107 A C 2.490 180.035 177.584 -0.064 0.000 1.181 107 A CA 1.233 53.240 52.037 -0.049 0.000 0.623 107 A CB -0.698 18.309 19.000 0.011 0.000 0.818 107 A HN 0.097 nan 8.150 nan 0.000 0.443 108 V N -0.379 119.449 119.914 -0.143 0.000 2.261 108 V HA -0.227 3.877 4.120 -0.027 0.000 0.246 108 V C 2.573 178.520 176.094 -0.245 0.000 1.047 108 V CA 2.042 64.230 62.300 -0.187 0.000 1.015 108 V CB -0.866 30.826 31.823 -0.219 0.000 0.642 108 V HN 0.368 nan 8.190 nan 0.000 0.446 109 V N -0.141 119.717 119.914 -0.092 0.000 2.407 109 V HA -0.311 3.794 4.120 -0.027 0.000 0.248 109 V C 2.416 178.582 176.094 0.121 0.000 1.055 109 V CA 2.206 64.544 62.300 0.064 0.000 1.049 109 V CB -0.712 31.276 31.823 0.274 0.000 0.662 109 V HN 0.530 nan 8.190 nan 0.000 0.455 110 M N 0.893 120.558 119.600 0.109 0.000 2.080 110 M HA -0.176 4.288 4.480 -0.027 0.000 0.260 110 M C 2.200 178.414 176.300 -0.143 0.000 1.068 110 M CA 2.744 58.026 55.300 -0.030 0.000 1.109 110 M CB -0.882 31.726 32.600 0.013 0.000 1.342 110 M HN 0.323 nan 8.290 nan 0.000 0.405 111 A N -0.449 122.338 122.820 -0.055 0.000 1.902 111 A HA -0.203 4.101 4.320 -0.027 0.000 0.217 111 A C 1.879 179.558 177.584 0.158 0.000 1.181 111 A CA 1.385 53.445 52.037 0.038 0.000 0.623 111 A CB -1.197 17.898 19.000 0.159 0.000 0.818 111 A HN 0.593 nan 8.150 nan 0.000 0.443 112 Y N -0.032 120.256 120.300 -0.020 0.000 2.165 112 Y HA -0.152 4.382 4.550 -0.027 0.000 0.286 112 Y C 2.967 178.845 175.900 -0.036 0.000 1.155 112 Y CA 0.439 58.554 58.100 0.025 0.000 1.164 112 Y CB -1.091 37.297 38.460 -0.120 0.000 0.978 112 Y HN 0.349 nan 8.280 nan 0.000 0.513 113 A N -0.275 122.554 122.820 0.015 0.000 1.873 113 A HA -0.055 4.249 4.320 -0.027 0.000 0.215 113 A C 2.512 180.014 177.584 -0.136 0.000 1.186 113 A CA 1.824 53.780 52.037 -0.135 0.000 0.616 113 A CB -1.171 17.559 19.000 -0.450 0.000 0.823 113 A HN 0.359 nan 8.150 nan 0.000 0.442 114 A N -0.736 121.989 122.820 -0.158 0.000 1.972 114 A HA 0.001 4.305 4.320 -0.027 0.000 0.219 114 A C 1.951 179.517 177.584 -0.030 0.000 1.169 114 A CA 1.806 53.789 52.037 -0.091 0.000 0.635 114 A CB -0.455 18.499 19.000 -0.076 0.000 0.810 114 A HN 0.424 nan 8.150 nan 0.000 0.446 115 S N -0.365 115.298 115.700 -0.061 0.000 2.573 115 S HA 0.452 4.906 4.470 -0.027 0.000 0.244 115 S C 1.530 175.927 174.600 -0.338 0.000 0.984 115 S CA 0.239 58.267 58.200 -0.287 0.000 1.001 115 S CB 0.294 63.292 63.200 -0.336 0.000 0.788 115 S HN 0.719 nan 8.310 nan 0.000 0.456 116 A N 2.191 124.978 122.820 -0.056 0.000 1.997 116 A HA -0.218 4.086 4.320 -0.027 0.000 0.221 116 A C 1.740 179.381 177.584 0.095 0.000 1.172 116 A CA 1.712 53.822 52.037 0.121 0.000 0.645 116 A CB -0.449 18.595 19.000 0.074 0.000 0.813 116 A HN 0.368 nan 8.150 nan 0.000 0.454 117 D N -1.822 118.543 120.400 -0.059 0.000 2.265 117 D HA -0.183 4.441 4.640 -0.027 0.000 0.208 117 D C 1.443 177.706 176.300 -0.062 0.000 0.977 117 D CA 1.330 55.330 54.000 0.000 0.000 0.871 117 D CB -0.421 40.454 40.800 0.125 0.000 0.925 117 D HN 0.702 nan 8.370 nan 0.000 0.485 118 Y N 0.323 120.329 120.300 -0.490 0.000 2.207 118 Y HA -0.233 4.302 4.550 -0.026 0.000 0.287 118 Y C 1.470 177.067 175.900 -0.506 0.000 1.156 118 Y CA 1.366 59.125 58.100 -0.568 0.000 1.182 118 Y CB -0.444 37.419 38.460 -0.995 0.000 0.979 118 Y HN -0.115 nan 8.280 nan 0.000 0.521 119 F N 0.315 120.188 119.950 -0.129 0.000 2.811 119 F HA 0.240 4.751 4.527 -0.027 0.000 0.301 119 F C 1.905 177.693 175.800 -0.020 0.000 1.151 119 F CA 0.500 58.452 58.000 -0.081 0.000 1.412 119 F CB -0.613 38.407 39.000 0.033 0.000 1.113 119 F HN 0.237 nan 8.300 nan 0.000 0.579 120 G N 1.351 110.172 108.800 0.035 0.000 2.629 120 G HA2 -0.455 3.489 3.960 -0.027 0.000 0.313 120 G HA3 -0.455 3.489 3.960 -0.027 0.000 0.313 120 G C 1.044 175.937 174.900 -0.012 0.000 1.217 120 G CA 0.875 45.971 45.100 -0.007 0.000 0.994 120 G HN 0.357 nan 8.290 nan 0.000 0.549 121 E N 0.541 120.654 120.200 -0.145 0.000 2.333 121 E HA 0.085 4.419 4.350 -0.027 0.000 0.198 121 E C 1.893 178.328 176.600 -0.274 0.000 1.007 121 E CA 1.485 57.716 56.400 -0.282 0.000 0.845 121 E CB -0.177 29.224 29.700 -0.498 0.000 0.766 121 E HN 0.432 nan 8.360 nan 0.000 0.507 122 F N -0.091 119.921 119.950 0.103 0.000 2.693 122 F HA 0.396 4.908 4.527 -0.026 0.000 0.303 122 F C 1.919 177.809 175.800 0.150 0.000 1.097 122 F CA -0.163 57.927 58.000 0.150 0.000 1.330 122 F CB -0.276 38.846 39.000 0.203 0.000 1.067 122 F HN 0.015 nan 8.300 nan 0.000 0.565 123 A N 0.120 123.093 122.820 0.255 0.000 1.908 123 A HA -0.245 4.059 4.320 -0.027 0.000 0.218 123 A C 2.221 179.892 177.584 0.145 0.000 1.181 123 A CA 2.072 54.225 52.037 0.194 0.000 0.627 123 A CB -0.505 18.578 19.000 0.138 0.000 0.818 123 A HN 0.285 nan 8.150 nan 0.000 0.445 124 E N 0.607 120.892 120.200 0.142 0.000 2.106 124 E HA -0.148 4.186 4.350 -0.027 0.000 0.192 124 E C 1.752 178.464 176.600 0.187 0.000 0.984 124 E CA 1.459 57.941 56.400 0.136 0.000 0.806 124 E CB -0.315 29.451 29.700 0.109 0.000 0.750 124 E HN 0.563 nan 8.360 nan 0.000 0.458 125 N N -0.280 118.577 118.700 0.262 0.000 2.104 125 N HA -0.132 4.592 4.740 -0.027 0.000 0.190 125 N C 1.789 177.511 175.510 0.353 0.000 1.024 125 N CA 1.420 54.690 53.050 0.368 0.000 0.853 125 N CB -0.395 38.394 38.487 0.503 0.000 1.008 125 N HN 0.089 nan 8.380 nan 0.000 0.424 126 V N 1.553 121.541 119.914 0.124 0.000 2.261 126 V HA -0.189 3.915 4.120 -0.027 0.000 0.246 126 V C 2.335 178.451 176.094 0.037 0.000 1.047 126 V CA 1.503 63.670 62.300 -0.223 0.000 1.015 126 V CB -0.379 31.160 31.823 -0.473 0.000 0.642 126 V HN 0.273 nan 8.190 nan 0.000 0.446 127 R N 0.299 120.855 120.500 0.093 0.000 2.083 127 R HA -0.162 4.162 4.340 -0.027 0.000 0.237 127 R C 2.253 178.694 176.300 0.235 0.000 1.137 127 R CA 1.740 57.932 56.100 0.154 0.000 0.951 127 R CB -0.541 29.831 30.300 0.121 0.000 0.851 127 R HN 0.530 nan 8.270 nan 0.000 0.434 128 N N 0.137 118.967 118.700 0.217 0.000 2.166 128 N HA -0.198 4.526 4.740 -0.027 0.000 0.186 128 N C 1.620 177.295 175.510 0.275 0.000 1.019 128 N CA 1.146 54.327 53.050 0.218 0.000 0.856 128 N CB -0.325 38.281 38.487 0.199 0.000 0.993 128 N HN 0.250 nan 8.380 nan 0.000 0.426 129 Y N 0.869 121.302 120.300 0.221 0.000 2.200 129 Y HA -0.246 4.287 4.550 -0.027 0.000 0.290 129 Y C 2.450 178.517 175.900 0.277 0.000 1.137 129 Y CA 1.234 59.510 58.100 0.293 0.000 1.163 129 Y CB -0.760 37.897 38.460 0.327 0.000 0.988 129 Y HN 0.095 nan 8.280 nan 0.000 0.518 130 Y N 0.968 121.317 120.300 0.083 0.000 2.097 130 Y HA -0.262 4.272 4.550 -0.027 0.000 0.282 130 Y C 2.442 178.285 175.900 -0.095 0.000 1.152 130 Y CA 2.208 60.311 58.100 0.006 0.000 1.136 130 Y CB -0.619 37.874 38.460 0.056 0.000 0.975 130 Y HN -0.016 nan 8.280 nan 0.000 0.498 131 R N -1.183 119.204 120.500 -0.188 0.000 2.105 131 R HA -0.229 4.095 4.340 -0.027 0.000 0.239 131 R C 2.154 178.272 176.300 -0.303 0.000 1.135 131 R CA 1.701 57.601 56.100 -0.334 0.000 0.967 131 R CB -0.882 29.392 30.300 -0.043 0.000 0.861 131 R HN 0.518 nan 8.270 nan 0.000 0.442 132 Y N 1.655 121.787 120.300 -0.281 0.000 2.114 132 Y HA -0.179 4.355 4.550 -0.027 0.000 0.284 132 Y C 1.971 177.658 175.900 -0.354 0.000 1.143 132 Y CA 1.403 59.356 58.100 -0.246 0.000 1.135 132 Y CB -0.491 37.877 38.460 -0.153 0.000 0.980 132 Y HN -0.084 nan 8.280 nan 0.000 0.499 133 L N 0.095 120.967 121.223 -0.585 0.000 2.042 133 L HA -0.245 4.079 4.340 -0.027 0.000 0.210 133 L C 2.816 179.196 176.870 -0.816 0.000 1.076 133 L CA 1.892 56.381 54.840 -0.585 0.000 0.749 133 L CB -0.631 41.272 42.059 -0.260 0.000 0.893 133 L HN 0.216 nan 8.230 nan 0.000 0.432 134 R N 0.330 120.062 120.500 -1.281 0.000 2.070 134 R HA -0.179 4.146 4.340 -0.027 0.000 0.233 134 R C 1.910 177.647 176.300 -0.939 0.000 1.137 134 R CA 2.051 57.025 56.100 -1.877 0.000 0.945 134 R CB -0.203 29.055 30.300 -1.736 0.000 0.845 134 R HN 0.303 nan 8.270 nan 0.000 0.430 135 D N 0.536 120.559 120.400 -0.629 0.000 2.123 135 D HA -0.168 4.456 4.640 -0.027 0.000 0.196 135 D C 1.669 177.831 176.300 -0.229 0.000 0.992 135 D CA 1.361 55.188 54.000 -0.288 0.000 0.833 135 D CB -0.126 40.566 40.800 -0.179 0.000 0.954 135 D HN 0.466 nan 8.370 nan 0.000 0.455 136 Q N -0.027 119.576 119.800 -0.328 0.000 2.360 136 Q HA 0.008 4.332 4.340 -0.027 0.000 0.202 136 Q C -0.307 175.564 176.000 -0.215 0.000 0.915 136 Q CA -0.082 55.564 55.803 -0.262 0.000 0.943 136 Q CB 0.574 29.102 28.738 -0.350 0.000 1.064 136 Q HN 0.048 nan 8.270 nan 0.000 0.511 137 D N 0.999 121.262 120.400 -0.229 0.000 2.697 137 D HA -0.176 4.448 4.640 -0.027 0.000 0.235 137 D C -1.001 175.349 176.300 0.083 0.000 1.167 137 D CA 0.490 54.486 54.000 -0.007 0.000 0.656 137 D CB -1.014 39.825 40.800 0.064 0.000 1.025 137 D HN 0.246 nan 8.370 nan 0.000 0.419 138 L N -0.406 120.824 121.223 0.012 0.000 2.453 138 L HA 0.557 4.881 4.340 -0.027 0.000 0.261 138 L C 1.256 178.284 176.870 0.263 0.000 1.179 138 L CA -0.384 54.503 54.840 0.078 0.000 0.813 138 L CB 0.836 42.847 42.059 -0.079 0.000 1.110 138 L HN 0.221 nan 8.230 nan 0.000 0.466 139 A N 1.091 124.094 122.820 0.304 0.000 2.309 139 A HA 0.660 4.965 4.320 -0.027 0.000 0.298 139 A C -0.030 177.701 177.584 0.245 0.000 1.165 139 A CA -0.358 51.877 52.037 0.329 0.000 0.821 139 A CB 0.709 19.946 19.000 0.396 0.000 1.102 139 A HN 0.738 nan 8.150 nan 0.000 0.500 140 T N -1.017 113.683 114.554 0.242 0.000 2.924 140 T HA 0.779 5.113 4.350 -0.027 0.000 0.291 140 T C -0.200 174.630 174.700 0.216 0.000 1.045 140 T CA -0.504 61.719 62.100 0.205 0.000 1.015 140 T CB 1.810 70.793 68.868 0.191 0.000 1.103 140 T HN 0.823 nan 8.240 nan 0.000 0.496 141 T N 0.351 115.016 114.554 0.185 0.000 2.883 141 T HA 0.660 4.995 4.350 -0.027 0.000 0.296 141 T C -1.751 173.123 174.700 0.291 0.000 1.117 141 T CA -0.617 61.626 62.100 0.238 0.000 1.006 141 T CB 1.286 70.212 68.868 0.096 0.000 1.191 141 T HN 1.132 nan 8.240 nan 0.000 0.508 142 H N -0.369 118.769 119.070 0.113 0.000 3.008 142 H HA 0.814 5.354 4.556 -0.027 0.000 0.354 142 H C -1.798 173.603 175.328 0.121 0.000 1.252 142 H CA -1.122 54.967 56.048 0.067 0.000 1.117 142 H CB 1.342 31.106 29.762 0.002 0.000 1.857 142 H HN 0.828 nan 8.280 nan 0.000 0.547 143 A N 2.060 124.865 122.820 -0.025 0.000 2.442 143 A HA 0.479 4.783 4.320 -0.027 0.000 0.284 143 A C -0.437 177.162 177.584 0.025 0.000 1.058 143 A CA -0.666 51.339 52.037 -0.054 0.000 0.738 143 A CB 0.426 19.472 19.000 0.076 0.000 1.242 143 A HN 0.586 nan 8.150 nan 0.000 0.421 144 L N 1.467 122.701 121.223 0.018 0.000 2.781 144 L HA 0.195 4.519 4.340 -0.027 0.000 0.245 144 L C 1.098 178.020 176.870 0.088 0.000 1.118 144 L CA 0.573 55.484 54.840 0.117 0.000 0.918 144 L CB 0.330 42.501 42.059 0.186 0.000 1.246 144 L HN 0.790 nan 8.230 nan 0.000 0.526 145 T N -2.380 112.201 114.554 0.045 0.000 2.929 145 T HA 0.417 4.751 4.350 -0.027 0.000 0.284 145 T C 0.074 174.785 174.700 0.018 0.000 1.014 145 T CA -0.755 61.362 62.100 0.029 0.000 1.051 145 T CB 1.821 70.693 68.868 0.007 0.000 1.028 145 T HN -0.104 nan 8.240 nan 0.000 0.485 146 N N 2.279 120.977 118.700 -0.005 0.000 2.493 146 N HA 0.370 5.095 4.740 -0.027 0.000 0.275 146 N C -2.670 172.824 175.510 -0.026 0.000 1.186 146 N CA -1.718 51.316 53.050 -0.026 0.000 0.978 146 N CB 0.276 38.715 38.487 -0.079 0.000 1.184 146 N HN 0.463 nan 8.380 nan 0.000 0.487 147 P HA -0.044 nan 4.420 nan 0.000 0.262 147 P C -0.348 176.930 177.300 -0.036 0.000 1.182 147 P CA 0.227 63.315 63.100 -0.020 0.000 0.761 147 P CB 0.360 32.053 31.700 -0.011 0.000 0.795 148 Q N 3.148 122.925 119.800 -0.039 0.000 2.431 148 Q HA 0.129 4.453 4.340 -0.027 0.000 0.234 148 Q C -0.170 175.807 176.000 -0.039 0.000 1.203 148 Q CA -0.106 55.668 55.803 -0.047 0.000 0.902 148 Q CB -0.037 28.665 28.738 -0.060 0.000 1.455 148 Q HN 0.233 nan 8.270 nan 0.000 0.515 149 V N 2.929 122.820 119.914 -0.037 0.000 3.240 149 V HA 0.155 4.259 4.120 -0.027 0.000 0.218 149 V C 0.286 176.363 176.094 -0.029 0.000 1.190 149 V CA 0.090 62.372 62.300 -0.030 0.000 1.280 149 V CB 0.481 32.287 31.823 -0.028 0.000 1.244 149 V HN 0.628 nan 8.190 nan 0.000 0.512 150 N N 0.664 119.345 118.700 -0.031 0.000 2.746 150 N HA 0.218 4.942 4.740 -0.027 0.000 0.250 150 N C 0.640 176.133 175.510 -0.028 0.000 1.146 150 N CA -0.332 52.703 53.050 -0.026 0.000 0.828 150 N CB 0.911 39.385 38.487 -0.021 0.000 1.158 150 N HN -0.020 nan 8.380 nan 0.000 0.519 151 R N 1.239 121.721 120.500 -0.029 0.000 2.328 151 R HA 0.072 4.396 4.340 -0.027 0.000 0.207 151 R C 1.099 177.388 176.300 -0.019 0.000 1.056 151 R CA 0.435 56.519 56.100 -0.027 0.000 1.016 151 R CB -0.493 29.789 30.300 -0.030 0.000 0.872 151 R HN 0.522 nan 8.270 nan 0.000 0.471 152 A N 0.661 123.471 122.820 -0.016 0.000 2.208 152 A HA 0.067 4.371 4.320 -0.027 0.000 0.209 152 A C 0.531 178.109 177.584 -0.009 0.000 1.161 152 A CA 0.356 52.386 52.037 -0.011 0.000 0.782 152 A CB 0.216 19.211 19.000 -0.009 0.000 0.816 152 A HN -0.050 nan 8.150 nan 0.000 0.477 153 R N -0.203 120.289 120.500 -0.014 0.000 2.854 153 R HA 0.465 4.789 4.340 -0.027 0.000 0.271 153 R C -3.044 173.245 176.300 -0.018 0.000 0.994 153 R CA -2.221 53.872 56.100 -0.012 0.000 0.945 153 R CB 0.870 31.162 30.300 -0.013 0.000 1.194 153 R HN 0.076 nan 8.270 nan 0.000 0.476 154 P HA 0.235 nan 4.420 nan 0.000 0.275 154 P C -2.078 175.191 177.300 -0.051 0.000 1.266 154 P CA -1.296 61.795 63.100 -0.016 0.000 0.793 154 P CB 0.368 32.074 31.700 0.011 0.000 1.074 155 P HA -0.157 nan 4.420 nan 0.000 0.217 155 P C 1.570 178.738 177.300 -0.220 0.000 1.148 155 P CA 1.937 64.878 63.100 -0.266 0.000 0.828 155 P CB -0.332 31.120 31.700 -0.414 0.000 0.783 156 S N -2.153 113.562 115.700 0.025 0.000 2.603 156 S HA 0.137 4.591 4.470 -0.027 0.000 0.220 156 S C 1.624 176.255 174.600 0.051 0.000 0.967 156 S CA 0.519 58.812 58.200 0.155 0.000 0.920 156 S CB -0.895 62.423 63.200 0.196 0.000 0.773 156 S HN 0.172 nan 8.310 nan 0.000 0.529 157 G N 0.761 109.565 108.800 0.007 0.000 3.690 157 G HA2 0.299 4.243 3.960 -0.027 0.000 0.283 157 G HA3 0.299 4.243 3.960 -0.027 0.000 0.283 157 G C 0.211 175.103 174.900 -0.013 0.000 1.057 157 G CA -0.464 44.636 45.100 0.000 0.000 0.821 157 G HN 0.265 nan 8.290 nan 0.000 0.526 158 Q N 0.147 119.932 119.800 -0.026 0.000 2.316 158 Q HA 0.212 4.536 4.340 -0.027 0.000 0.215 158 Q C -1.536 174.458 176.000 -0.011 0.000 1.020 158 Q CA -1.800 53.986 55.803 -0.028 0.000 0.970 158 Q CB 0.792 29.501 28.738 -0.048 0.000 1.187 158 Q HN -0.073 nan 8.270 nan 0.000 0.546 159 P HA -0.113 nan 4.420 nan 0.000 0.220 159 P C -0.496 176.811 177.300 0.012 0.000 1.144 159 P CA 1.391 64.492 63.100 0.002 0.000 0.800 159 P CB 0.327 32.027 31.700 0.001 0.000 0.772 160 D N -2.939 117.470 120.400 0.016 0.000 2.859 160 D HA 0.148 4.772 4.640 -0.027 0.000 0.223 160 D C -1.981 174.329 176.300 0.018 0.000 1.218 160 D CA -2.128 51.893 54.000 0.034 0.000 0.850 160 D CB 1.450 42.290 40.800 0.066 0.000 1.656 160 D HN -0.238 nan 8.370 nan 0.000 0.484 161 P HA -0.104 nan 4.420 nan 0.000 0.222 161 P C 0.088 177.263 177.300 -0.207 0.000 1.147 161 P CA 0.931 63.951 63.100 -0.133 0.000 0.790 161 P CB 0.176 31.704 31.700 -0.285 0.000 0.780 162 Y N -0.833 119.545 120.300 0.130 0.000 2.801 162 Y HA 0.305 4.839 4.550 -0.027 0.000 0.318 162 Y C 2.026 177.978 175.900 0.087 0.000 1.073 162 Y CA -0.397 57.783 58.100 0.134 0.000 1.360 162 Y CB -0.547 37.968 38.460 0.091 0.000 1.220 162 Y HN -0.147 nan 8.280 nan 0.000 0.536 163 I N 0.624 121.273 120.570 0.132 0.000 2.339 163 I HA -0.012 4.142 4.170 -0.027 0.000 0.245 163 I C -1.535 174.617 176.117 0.058 0.000 1.096 163 I CA -0.143 61.201 61.300 0.073 0.000 1.408 163 I CB -0.584 37.423 38.000 0.012 0.000 1.092 163 I HN 0.097 nan 8.210 nan 0.000 0.423 164 P HA 0.076 nan 4.420 nan 0.000 0.276 164 P C -0.717 176.652 177.300 0.116 0.000 1.252 164 P CA -0.098 62.956 63.100 -0.078 0.000 0.802 164 P CB 0.854 32.281 31.700 -0.456 0.000 1.035 165 V N 1.554 121.544 119.914 0.126 0.000 2.446 165 V HA 0.419 4.523 4.120 -0.027 0.000 0.276 165 V C 1.030 177.319 176.094 0.325 0.000 1.030 165 V CA 0.759 63.151 62.300 0.153 0.000 1.033 165 V CB -0.375 31.413 31.823 -0.059 0.000 0.993 165 V HN 0.748 nan 8.190 nan 0.000 0.477 166 G N 3.440 112.473 108.800 0.389 0.000 2.574 166 G HA2 0.588 4.532 3.960 -0.027 0.000 0.299 166 G HA3 0.588 4.532 3.960 -0.027 0.000 0.299 166 G C -1.047 174.003 174.900 0.251 0.000 1.298 166 G CA -0.711 44.600 45.100 0.352 0.000 0.952 166 G HN 0.472 nan 8.290 nan 0.000 0.477 167 V N 1.541 121.524 119.914 0.115 0.000 2.470 167 V HA 0.081 4.185 4.120 -0.027 0.000 0.276 167 V C 1.248 177.402 176.094 0.100 0.000 1.040 167 V CA -0.187 62.133 62.300 0.032 0.000 1.008 167 V CB 1.093 32.904 31.823 -0.020 0.000 0.990 167 V HN 0.543 nan 8.190 nan 0.000 0.477 168 V N 4.510 124.407 119.914 -0.028 0.000 2.426 168 V HA 0.087 4.191 4.120 -0.027 0.000 0.242 168 V C 0.650 176.726 176.094 -0.030 0.000 1.036 168 V CA 1.504 63.758 62.300 -0.077 0.000 1.044 168 V CB -0.429 31.250 31.823 -0.239 0.000 0.688 168 V HN 1.053 nan 8.190 nan 0.000 0.462 169 K N -0.595 119.769 120.400 -0.061 0.000 2.615 169 K HA 0.552 4.856 4.320 -0.027 0.000 0.291 169 K C -1.691 174.874 176.600 -0.059 0.000 1.017 169 K CA -0.866 55.398 56.287 -0.037 0.000 0.882 169 K CB 1.612 34.091 32.500 -0.035 0.000 1.522 169 K HN 0.044 nan 8.250 nan 0.000 0.412 170 Q N 0.832 120.631 119.800 -0.003 0.000 2.353 170 Q HA 0.462 4.787 4.340 -0.027 0.000 0.268 170 Q C -0.965 175.085 176.000 0.084 0.000 1.045 170 Q CA -0.886 54.937 55.803 0.034 0.000 0.811 170 Q CB 2.546 31.399 28.738 0.191 0.000 1.305 170 Q HN 0.845 nan 8.270 nan 0.000 0.447 171 T N -2.630 111.978 114.554 0.091 0.000 2.693 171 T HA 0.246 4.580 4.350 -0.027 0.000 0.278 171 T C 0.740 175.618 174.700 0.296 0.000 0.994 171 T CA -0.591 61.584 62.100 0.124 0.000 1.033 171 T CB 0.881 69.765 68.868 0.027 0.000 1.342 171 T HN 0.680 nan 8.240 nan 0.000 0.538 172 E N 0.422 120.749 120.200 0.212 0.000 2.268 172 E HA -0.019 4.315 4.350 -0.027 0.000 0.195 172 E C 1.645 178.450 176.600 0.342 0.000 0.995 172 E CA 0.950 57.499 56.400 0.249 0.000 0.836 172 E CB -0.224 29.549 29.700 0.122 0.000 0.763 172 E HN 0.642 nan 8.360 nan 0.000 0.491 173 K N 0.017 120.535 120.400 0.198 0.000 2.323 173 K HA 0.270 4.574 4.320 -0.027 0.000 0.197 173 K C 0.781 177.299 176.600 -0.137 0.000 1.043 173 K CA 0.534 56.885 56.287 0.107 0.000 0.997 173 K CB 0.872 33.374 32.500 0.004 0.000 0.807 173 K HN 0.251 nan 8.250 nan 0.000 0.497 174 G N 1.277 109.754 108.800 -0.538 0.000 2.455 174 G HA2 0.146 4.090 3.960 -0.027 0.000 0.223 174 G HA3 0.146 4.090 3.960 -0.027 0.000 0.223 174 G C -1.727 172.505 174.900 -1.114 0.000 1.226 174 G CA -0.728 43.488 45.100 -1.473 0.000 0.948 174 G HN 0.121 nan 8.290 nan 0.000 0.478 175 I N -1.439 118.557 120.570 -0.957 0.000 2.603 175 I HA 0.861 5.015 4.170 -0.027 0.000 0.300 175 I C -0.727 175.123 176.117 -0.445 0.000 1.017 175 I CA -1.358 59.572 61.300 -0.616 0.000 1.098 175 I CB 2.213 39.851 38.000 -0.603 0.000 1.279 175 I HN 0.327 nan 8.210 nan 0.000 0.437 176 V N 5.755 125.488 119.914 -0.302 0.000 2.398 176 V HA 0.524 4.628 4.120 -0.027 0.000 0.286 176 V C 0.196 176.154 176.094 -0.227 0.000 1.026 176 V CA -0.521 61.634 62.300 -0.242 0.000 0.868 176 V CB 1.438 33.157 31.823 -0.173 0.000 0.982 176 V HN 0.667 nan 8.190 nan 0.000 0.443 177 V N 3.443 123.222 119.914 -0.226 0.000 2.864 177 V HA 0.944 5.048 4.120 -0.027 0.000 0.314 177 V C -0.601 175.440 176.094 -0.090 0.000 1.073 177 V CA -0.992 61.201 62.300 -0.178 0.000 0.956 177 V CB 1.927 33.582 31.823 -0.280 0.000 1.023 177 V HN 1.056 nan 8.190 nan 0.000 0.435 178 R N 2.003 122.472 120.500 -0.052 0.000 2.626 178 R HA 0.945 5.269 4.340 -0.027 0.000 0.274 178 R C -0.175 176.222 176.300 0.163 0.000 1.031 178 R CA 0.197 56.306 56.100 0.015 0.000 0.898 178 R CB 1.860 32.052 30.300 -0.181 0.000 1.222 178 R HN 2.152 nan 8.270 nan 0.000 0.455 179 G N 0.560 109.494 108.800 0.224 0.000 2.302 179 G HA2 0.437 4.381 3.960 -0.027 0.000 0.264 179 G HA3 0.437 4.381 3.960 -0.027 0.000 0.264 179 G C -1.688 173.388 174.900 0.294 0.000 1.335 179 G CA -0.337 44.909 45.100 0.243 0.000 0.982 179 G HN 1.124 nan 8.290 nan 0.000 0.473 180 A N -0.877 122.088 122.820 0.241 0.000 2.609 180 A HA 0.921 5.225 4.320 -0.027 0.000 0.291 180 A C -0.937 176.765 177.584 0.197 0.000 1.096 180 A CA -0.575 51.613 52.037 0.253 0.000 0.684 180 A CB 1.910 20.978 19.000 0.114 0.000 1.282 180 A HN 0.795 nan 8.150 nan 0.000 0.412 181 R N 0.698 121.318 120.500 0.200 0.000 2.562 181 R HA 0.407 4.731 4.340 -0.027 0.000 0.298 181 R C 0.683 177.026 176.300 0.073 0.000 0.961 181 R CA -0.903 55.278 56.100 0.135 0.000 0.881 181 R CB 1.369 31.779 30.300 0.183 0.000 1.159 181 R HN 0.932 nan 8.270 nan 0.000 0.450 182 M N 0.893 120.517 119.600 0.041 0.000 2.086 182 M HA -0.059 4.405 4.480 -0.027 0.000 0.261 182 M C -0.101 176.216 176.300 0.028 0.000 1.067 182 M CA 2.015 57.327 55.300 0.020 0.000 1.116 182 M CB 0.284 32.881 32.600 -0.004 0.000 1.348 182 M HN 0.505 nan 8.290 nan 0.000 0.407 183 T N 0.109 114.681 114.554 0.030 0.000 2.952 183 T HA 0.752 5.086 4.350 -0.027 0.000 0.305 183 T C -1.506 173.217 174.700 0.040 0.000 1.064 183 T CA -0.420 61.705 62.100 0.043 0.000 1.008 183 T CB 1.768 70.654 68.868 0.030 0.000 1.078 183 T HN 0.235 nan 8.240 nan 0.000 0.459 184 A N 2.345 125.221 122.820 0.094 0.000 2.385 184 A HA 0.722 5.026 4.320 -0.027 0.000 0.290 184 A C -0.073 177.592 177.584 0.134 0.000 1.094 184 A CA -0.711 51.393 52.037 0.112 0.000 0.729 184 A CB 0.946 20.092 19.000 0.244 0.000 1.194 184 A HN 0.669 nan 8.150 nan 0.000 0.442 185 T N 1.539 116.171 114.554 0.130 0.000 2.882 185 T HA 0.501 4.835 4.350 -0.027 0.000 0.287 185 T C -0.084 174.757 174.700 0.234 0.000 0.992 185 T CA 0.320 62.514 62.100 0.158 0.000 1.076 185 T CB 0.115 69.066 68.868 0.139 0.000 0.961 185 T HN 1.457 nan 8.240 nan 0.000 0.490 186 F N 3.461 123.420 119.950 0.015 0.000 2.685 186 F HA -0.124 4.388 4.527 -0.026 0.000 0.336 186 F C -1.903 173.878 175.800 -0.032 0.000 1.061 186 F CA -0.771 57.227 58.000 -0.004 0.000 1.118 186 F CB -0.697 38.288 39.000 -0.025 0.000 1.436 186 F HN 0.432 nan 8.300 nan 0.000 0.816 187 P HA -0.006 nan 4.420 nan 0.000 0.249 187 P C 0.638 177.514 177.300 -0.707 0.000 1.241 187 P CA 0.403 63.164 63.100 -0.565 0.000 0.781 187 P CB 0.147 31.522 31.700 -0.542 0.000 1.088 188 L N 0.168 120.866 121.223 -0.875 0.000 2.672 188 L HA 0.383 4.707 4.340 -0.027 0.000 0.238 188 L C 0.895 177.414 176.870 -0.585 0.000 1.392 188 L CA -0.330 54.096 54.840 -0.691 0.000 1.238 188 L CB -1.533 40.226 42.059 -0.501 0.000 1.548 188 L HN -0.051 nan 8.230 nan 0.000 0.423 189 A N -0.046 122.520 122.820 -0.423 0.000 2.479 189 A HA 0.599 4.903 4.320 -0.027 0.000 0.296 189 A C 0.370 177.924 177.584 -0.050 0.000 1.121 189 A CA -0.508 51.454 52.037 -0.125 0.000 0.743 189 A CB 1.140 20.087 19.000 -0.089 0.000 1.323 189 A HN 0.372 nan 8.150 nan 0.000 0.415 190 D N 0.029 120.474 120.400 0.075 0.000 2.213 190 D HA 0.074 4.698 4.640 -0.027 0.000 0.205 190 D C 0.032 176.411 176.300 0.132 0.000 0.961 190 D CA 1.036 55.085 54.000 0.083 0.000 0.853 190 D CB 0.345 41.210 40.800 0.108 0.000 0.967 190 D HN 0.489 nan 8.370 nan 0.000 0.496 191 E N 0.209 120.511 120.200 0.169 0.000 2.312 191 E HA 0.469 4.803 4.350 -0.027 0.000 0.267 191 E C -1.291 175.443 176.600 0.223 0.000 0.894 191 E CA -0.843 55.709 56.400 0.253 0.000 0.773 191 E CB 3.213 33.139 29.700 0.377 0.000 1.241 191 E HN -0.153 nan 8.360 nan 0.000 0.432 192 V N 3.187 123.257 119.914 0.260 0.000 2.588 192 V HA 0.433 4.537 4.120 -0.027 0.000 0.304 192 V C -1.172 175.016 176.094 0.157 0.000 1.042 192 V CA -0.652 61.794 62.300 0.243 0.000 0.877 192 V CB 1.205 33.258 31.823 0.382 0.000 0.996 192 V HN 0.491 nan 8.190 nan 0.000 0.425 193 L N 7.422 128.650 121.223 0.009 0.000 2.265 193 L HA 0.536 4.860 4.340 -0.027 0.000 0.289 193 L C -0.529 176.155 176.870 -0.311 0.000 1.033 193 L CA -0.579 54.046 54.840 -0.358 0.000 0.814 193 L CB 1.419 42.933 42.059 -0.909 0.000 1.203 193 L HN 0.441 nan 8.230 nan 0.000 0.423 194 I N 4.361 124.760 120.570 -0.285 0.000 2.395 194 I HA 0.297 4.451 4.170 -0.027 0.000 0.282 194 I C -0.125 176.024 176.117 0.053 0.000 1.107 194 I CA -0.033 61.090 61.300 -0.294 0.000 1.210 194 I CB -0.350 37.086 38.000 -0.940 0.000 1.456 194 I HN 0.300 nan 8.210 nan 0.000 0.504 195 F N 5.459 125.432 119.950 0.039 0.000 2.518 195 F HA 0.639 5.149 4.527 -0.027 0.000 0.338 195 F C -1.834 174.110 175.800 0.240 0.000 1.065 195 F CA -3.118 54.997 58.000 0.192 0.000 1.012 195 F CB 0.109 39.332 39.000 0.371 0.000 1.297 195 F HN 0.124 nan 8.300 nan 0.000 0.489 196 P HA 0.093 nan 4.420 nan 0.000 0.272 196 P C -0.557 177.039 177.300 0.492 0.000 1.240 196 P CA -0.340 63.006 63.100 0.411 0.000 0.791 196 P CB 0.559 32.469 31.700 0.349 0.000 0.978 197 S N 0.329 116.223 115.700 0.323 0.000 2.576 197 S HA 0.149 4.603 4.470 -0.027 0.000 0.276 197 S C 1.382 176.132 174.600 0.250 0.000 1.339 197 S CA -0.368 57.971 58.200 0.233 0.000 1.039 197 S CB -0.481 62.807 63.200 0.148 0.000 0.902 197 S HN 0.260 nan 8.310 nan 0.000 0.516 198 I N 3.505 124.106 120.570 0.052 0.000 2.406 198 I HA -0.081 4.073 4.170 -0.027 0.000 0.249 198 I C 1.687 177.839 176.117 0.059 0.000 1.122 198 I CA 1.060 62.318 61.300 -0.070 0.000 1.431 198 I CB -0.178 37.653 38.000 -0.282 0.000 1.087 198 I HN 0.734 nan 8.210 nan 0.000 0.424 199 L N -2.079 119.175 121.223 0.051 0.000 2.781 199 L HA 0.418 4.742 4.340 -0.027 0.000 0.245 199 L C 0.467 177.376 176.870 0.064 0.000 1.118 199 L CA -0.089 54.778 54.840 0.046 0.000 0.918 199 L CB 0.090 42.155 42.059 0.010 0.000 1.246 199 L HN -0.099 nan 8.230 nan 0.000 0.526 200 L N 1.439 122.709 121.223 0.078 0.000 2.360 200 L HA 0.453 4.777 4.340 -0.027 0.000 0.271 200 L C -0.123 176.802 176.870 0.092 0.000 1.057 200 L CA -0.822 54.062 54.840 0.073 0.000 0.803 200 L CB 1.153 43.248 42.059 0.061 0.000 1.207 200 L HN 0.087 nan 8.230 nan 0.000 0.445 201 Q N 0.816 120.664 119.800 0.079 0.000 2.293 201 Q HA 0.227 4.551 4.340 -0.027 0.000 0.251 201 Q C 0.719 176.776 176.000 0.095 0.000 0.930 201 Q CA -0.077 55.779 55.803 0.088 0.000 0.893 201 Q CB 1.390 30.172 28.738 0.072 0.000 1.215 201 Q HN 0.779 nan 8.270 nan 0.000 0.425 202 A N 1.907 124.796 122.820 0.114 0.000 1.933 202 A HA 0.053 4.357 4.320 -0.027 0.000 0.218 202 A C 1.433 179.103 177.584 0.143 0.000 1.175 202 A CA 2.020 54.138 52.037 0.135 0.000 0.628 202 A CB -0.652 18.437 19.000 0.148 0.000 0.814 202 A HN 1.033 nan 8.150 nan 0.000 0.444 203 G N -1.778 107.093 108.800 0.119 0.000 5.353 203 G HA2 -0.248 3.696 3.960 -0.027 0.000 0.283 203 G HA3 -0.248 3.696 3.960 -0.027 0.000 0.283 203 G C 0.476 175.455 174.900 0.132 0.000 1.457 203 G CA 0.433 45.605 45.100 0.120 0.000 0.951 203 G HN 1.209 nan 8.290 nan 0.000 0.731 204 S N 0.726 116.548 115.700 0.203 0.000 2.568 204 S HA 0.575 5.029 4.470 -0.027 0.000 0.302 204 S C 0.751 175.374 174.600 0.039 0.000 1.082 204 S CA 0.056 58.319 58.200 0.104 0.000 1.009 204 S CB 2.180 65.420 63.200 0.067 0.000 1.069 204 S HN 0.530 nan 8.310 nan 0.000 0.500 205 E N 1.477 121.666 120.200 -0.018 0.000 2.160 205 E HA -0.211 4.123 4.350 -0.027 0.000 0.195 205 E C 1.651 178.202 176.600 -0.081 0.000 0.991 205 E CA 0.880 57.269 56.400 -0.018 0.000 0.810 205 E CB -0.051 29.641 29.700 -0.013 0.000 0.742 205 E HN 0.540 nan 8.360 nan 0.000 0.466 206 K N 0.361 120.612 120.400 -0.248 0.000 2.281 206 K HA -0.174 4.130 4.320 -0.027 0.000 0.203 206 K C 0.925 177.299 176.600 -0.377 0.000 1.046 206 K CA 1.244 57.296 56.287 -0.393 0.000 0.938 206 K CB 0.072 32.163 32.500 -0.681 0.000 0.737 206 K HN 0.176 nan 8.250 nan 0.000 0.458 207 Y N -0.787 119.534 120.300 0.034 0.000 2.444 207 Y HA 0.350 4.885 4.550 -0.026 0.000 0.249 207 Y C 0.652 176.592 175.900 0.067 0.000 1.134 207 Y CA -0.345 57.783 58.100 0.047 0.000 1.261 207 Y CB 0.283 38.763 38.460 0.033 0.000 1.143 207 Y HN -0.025 nan 8.280 nan 0.000 0.523 208 A N 2.084 125.005 122.820 0.168 0.000 2.899 208 A HA 0.449 4.753 4.320 -0.027 0.000 0.287 208 A C -0.260 177.405 177.584 0.135 0.000 1.715 208 A CA 0.222 52.347 52.037 0.147 0.000 1.393 208 A CB -1.444 17.622 19.000 0.110 0.000 1.070 208 A HN 0.372 nan 8.150 nan 0.000 0.587 209 L N 0.706 122.025 121.223 0.160 0.000 2.309 209 L HA 0.878 5.202 4.340 -0.027 0.000 0.261 209 L C 0.098 177.061 176.870 0.155 0.000 1.021 209 L CA -0.752 54.190 54.840 0.169 0.000 0.823 209 L CB 2.391 44.601 42.059 0.252 0.000 1.366 209 L HN 0.499 nan 8.230 nan 0.000 0.423 210 A N 2.296 125.205 122.820 0.148 0.000 2.509 210 A HA 0.723 5.027 4.320 -0.027 0.000 0.282 210 A C -1.253 176.388 177.584 0.095 0.000 1.054 210 A CA -0.344 51.760 52.037 0.112 0.000 0.820 210 A CB 0.639 19.661 19.000 0.038 0.000 1.333 210 A HN 0.605 nan 8.150 nan 0.000 0.409 211 F N -0.167 119.850 119.950 0.112 0.000 2.741 211 F HA 0.944 5.455 4.527 -0.026 0.000 0.313 211 F C -0.381 175.463 175.800 0.072 0.000 1.153 211 F CA -0.827 57.014 58.000 -0.264 0.000 0.931 211 F CB 1.091 39.877 39.000 -0.357 0.000 1.335 211 F HN 1.031 nan 8.300 nan 0.000 0.460 212 A N 1.639 124.519 122.820 0.099 0.000 2.435 212 A HA 0.921 5.225 4.320 -0.027 0.000 0.304 212 A C -1.847 175.865 177.584 0.214 0.000 1.064 212 A CA -0.831 51.290 52.037 0.139 0.000 0.727 212 A CB 1.649 20.588 19.000 -0.102 0.000 1.284 212 A HN 0.890 nan 8.150 nan 0.000 0.415 213 L N 1.056 122.454 121.223 0.292 0.000 2.415 213 L HA 0.497 4.821 4.340 -0.027 0.000 0.256 213 L C -2.715 174.320 176.870 0.275 0.000 1.010 213 L CA -2.244 52.759 54.840 0.273 0.000 0.826 213 L CB 3.027 45.271 42.059 0.309 0.000 1.405 213 L HN 0.400 nan 8.230 nan 0.000 0.410 214 P HA 0.071 nan 4.420 nan 0.000 0.271 214 P C 0.502 177.916 177.300 0.189 0.000 1.216 214 P CA -0.268 62.957 63.100 0.208 0.000 0.776 214 P CB 0.680 32.477 31.700 0.161 0.000 0.881 215 T N -2.283 112.372 114.554 0.169 0.000 3.098 215 T HA -0.095 4.239 4.350 -0.027 0.000 0.266 215 T C 1.154 175.957 174.700 0.172 0.000 1.145 215 T CA 1.185 63.406 62.100 0.202 0.000 1.092 215 T CB -0.820 68.050 68.868 0.003 0.000 0.908 215 T HN 0.402 nan 8.240 nan 0.000 0.526 216 S N -0.199 115.558 115.700 0.095 0.000 2.540 216 S HA 0.168 4.622 4.470 -0.027 0.000 0.218 216 S C 0.618 175.237 174.600 0.031 0.000 0.977 216 S CA -0.593 57.636 58.200 0.048 0.000 0.918 216 S CB -0.519 62.693 63.200 0.020 0.000 0.806 216 S HN 0.379 nan 8.310 nan 0.000 0.496 217 T N 5.388 119.970 114.554 0.046 0.000 2.866 217 T HA 0.152 4.486 4.350 -0.027 0.000 0.293 217 T C -2.562 172.113 174.700 -0.041 0.000 1.005 217 T CA -0.221 61.889 62.100 0.016 0.000 1.162 217 T CB 0.094 68.988 68.868 0.044 0.000 0.968 217 T HN 0.223 nan 8.240 nan 0.000 0.530 218 P HA 0.199 nan 4.420 nan 0.000 0.265 218 P C 1.065 178.309 177.300 -0.094 0.000 1.193 218 P CA 0.856 63.923 63.100 -0.055 0.000 0.765 218 P CB 0.327 32.013 31.700 -0.023 0.000 0.823 219 G N 1.762 110.465 108.800 -0.161 0.000 2.217 219 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.246 219 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.246 219 G C -0.241 174.426 174.900 -0.388 0.000 0.990 219 G CA -0.150 44.848 45.100 -0.170 0.000 0.627 219 G HN 0.586 nan 8.290 nan 0.000 0.522 220 L N 2.691 123.624 121.223 -0.482 0.000 2.276 220 L HA 0.767 5.091 4.340 -0.027 0.000 0.286 220 L C -0.274 176.154 176.870 -0.736 0.000 1.061 220 L CA -0.984 53.501 54.840 -0.591 0.000 0.807 220 L CB 0.630 42.462 42.059 -0.379 0.000 1.177 220 L HN 0.250 nan 8.230 nan 0.000 0.429 221 H N 5.168 124.001 119.070 -0.396 0.000 2.717 221 H HA 0.388 4.928 4.556 -0.027 0.000 0.366 221 H C -1.409 173.681 175.328 -0.395 0.000 1.132 221 H CA -0.381 55.567 56.048 -0.167 0.000 1.180 221 H CB 1.517 31.213 29.762 -0.111 0.000 1.678 221 H HN 0.472 nan 8.280 nan 0.000 0.537 222 F N 1.608 121.687 119.950 0.215 0.000 2.382 222 F HA 0.220 4.730 4.527 -0.027 0.000 0.361 222 F C 0.191 176.110 175.800 0.199 0.000 1.109 222 F CA -0.742 57.331 58.000 0.121 0.000 1.031 222 F CB 1.327 40.360 39.000 0.056 0.000 1.234 222 F HN 0.133 nan 8.300 nan 0.000 0.445 223 V N 3.429 123.476 119.914 0.222 0.000 2.353 223 V HA 0.146 4.250 4.120 -0.027 0.000 0.264 223 V C 0.194 176.417 176.094 0.216 0.000 1.049 223 V CA -0.820 61.588 62.300 0.180 0.000 0.896 223 V CB 0.224 32.050 31.823 0.004 0.000 1.025 223 V HN 0.805 nan 8.190 nan 0.000 0.475 224 C N 6.054 125.537 119.300 0.305 0.000 2.605 224 C HA 0.472 4.916 4.460 -0.027 0.000 0.404 224 C C 1.179 176.322 174.990 0.254 0.000 1.284 224 C CA -0.792 58.424 59.018 0.329 0.000 2.199 224 C CB 0.033 28.084 27.740 0.519 0.000 2.647 224 C HN 1.035 nan 8.230 nan 0.000 0.604 225 R N 1.375 122.004 120.500 0.216 0.000 2.531 225 R HA 0.521 4.845 4.340 -0.027 0.000 0.260 225 R C -0.128 176.301 176.300 0.215 0.000 1.144 225 R CA -0.549 55.643 56.100 0.153 0.000 1.171 225 R CB 0.281 30.649 30.300 0.113 0.000 1.199 225 R HN 0.604 nan 8.270 nan 0.000 0.594 226 E N 0.436 120.723 120.200 0.144 0.000 2.652 226 E HA 0.046 4.381 4.350 -0.027 0.000 0.255 226 E C -0.760 175.961 176.600 0.202 0.000 0.952 226 E CA 0.548 57.050 56.400 0.171 0.000 0.947 226 E CB 0.396 30.153 29.700 0.096 0.000 0.912 226 E HN 0.633 nan 8.360 nan 0.000 0.489 227 A N 4.734 127.712 122.820 0.263 0.000 2.407 227 A HA 0.294 4.598 4.320 -0.027 0.000 0.248 227 A C 0.324 177.931 177.584 0.038 0.000 1.082 227 A CA -0.265 51.801 52.037 0.048 0.000 0.785 227 A CB 0.339 19.236 19.000 -0.172 0.000 1.020 227 A HN 0.764 nan 8.150 nan 0.000 0.489 228 L N 2.498 123.731 121.223 0.015 0.000 2.965 228 L HA 0.155 4.479 4.340 -0.027 0.000 0.254 228 L C -0.483 176.395 176.870 0.014 0.000 1.220 228 L CA -0.185 54.686 54.840 0.053 0.000 1.023 228 L CB 0.334 42.463 42.059 0.116 0.000 1.355 228 L HN 0.427 nan 8.230 nan 0.000 0.545 229 V N 1.112 120.984 119.914 -0.070 0.000 2.415 229 V HA 0.114 4.218 4.120 -0.027 0.000 0.267 229 V C 1.558 177.546 176.094 -0.177 0.000 1.042 229 V CA 0.408 62.627 62.300 -0.136 0.000 1.000 229 V CB 0.879 32.601 31.823 -0.168 0.000 1.015 229 V HN 0.464 nan 8.190 nan 0.000 0.478 230 G N 3.527 112.160 108.800 -0.279 0.000 2.448 230 G HA2 0.421 4.365 3.960 -0.027 0.000 0.218 230 G HA3 0.421 4.365 3.960 -0.027 0.000 0.218 230 G C 0.614 174.981 174.900 -0.888 0.000 1.135 230 G CA 0.764 45.520 45.100 -0.574 0.000 0.784 230 G HN 1.171 nan 8.290 nan 0.000 0.543 231 G N -1.112 107.311 108.800 -0.628 0.000 2.315 231 G HA2 0.317 4.261 3.960 -0.027 0.000 0.294 231 G HA3 0.317 4.261 3.960 -0.027 0.000 0.294 231 G C -0.865 173.997 174.900 -0.064 0.000 1.300 231 G CA 0.065 45.008 45.100 -0.262 0.000 0.843 231 G HN -0.119 nan 8.290 nan 0.000 0.527 232 D N -0.177 120.240 120.400 0.029 0.000 2.366 232 D HA 0.181 4.805 4.640 -0.027 0.000 0.205 232 D C 1.486 177.841 176.300 0.092 0.000 1.022 232 D CA 0.741 54.765 54.000 0.041 0.000 0.868 232 D CB 0.668 41.481 40.800 0.021 0.000 0.953 232 D HN 0.367 nan 8.370 nan 0.000 0.514 233 S N 2.163 117.961 115.700 0.163 0.000 2.498 233 S HA 0.067 4.521 4.470 -0.027 0.000 0.281 233 S C -1.370 173.332 174.600 0.171 0.000 1.265 233 S CA -1.108 57.195 58.200 0.170 0.000 1.071 233 S CB 1.120 64.443 63.200 0.205 0.000 0.894 233 S HN -0.055 nan 8.310 nan 0.000 0.491 234 P HA -0.049 nan 4.420 nan 0.000 0.225 234 P C 1.200 178.562 177.300 0.103 0.000 1.156 234 P CA 0.671 63.826 63.100 0.092 0.000 0.787 234 P CB 0.001 31.741 31.700 0.066 0.000 0.802 235 F N 1.957 121.914 119.950 0.012 0.000 2.098 235 F HA -0.097 4.415 4.527 -0.025 0.000 0.294 235 F C 1.662 177.446 175.800 -0.026 0.000 1.107 235 F CA 1.659 59.658 58.000 -0.001 0.000 1.234 235 F CB -0.490 38.512 39.000 0.003 0.000 1.002 235 F HN -0.237 nan 8.300 nan 0.000 0.472 236 D N -1.260 119.234 120.400 0.158 0.000 2.149 236 D HA -0.078 4.546 4.640 -0.027 0.000 0.201 236 D C 0.258 176.244 176.300 -0.523 0.000 0.972 236 D CA 1.506 55.403 54.000 -0.172 0.000 0.835 236 D CB -0.265 40.452 40.800 -0.139 0.000 0.966 236 D HN 0.435 nan 8.370 nan 0.000 0.476 237 H N -1.112 118.025 119.070 0.111 0.000 2.439 237 H HA 0.179 4.718 4.556 -0.027 0.000 0.228 237 H C -1.768 173.548 175.328 -0.019 0.000 1.423 237 H CA -1.225 54.878 56.048 0.091 0.000 1.386 237 H CB 1.358 31.165 29.762 0.076 0.000 1.641 237 H HN -0.037 nan 8.280 nan 0.000 0.508 238 P HA -0.213 nan 4.420 nan 0.000 0.217 238 P C 0.841 178.077 177.300 -0.107 0.000 1.148 238 P CA 1.371 64.443 63.100 -0.046 0.000 0.834 238 P CB 0.935 32.593 31.700 -0.070 0.000 0.783 239 L N -0.775 120.335 121.223 -0.188 0.000 2.515 239 L HA 0.062 4.386 4.340 -0.027 0.000 0.202 239 L C 2.768 179.197 176.870 -0.735 0.000 1.056 239 L CA 1.084 55.682 54.840 -0.404 0.000 0.847 239 L CB -0.829 40.998 42.059 -0.388 0.000 1.131 239 L HN -0.047 nan 8.230 nan 0.000 0.484 240 S N -0.350 114.880 115.700 -0.785 0.000 2.474 240 S HA -0.142 4.312 4.470 -0.027 0.000 0.235 240 S C 1.982 176.371 174.600 -0.352 0.000 0.997 240 S CA 1.132 58.880 58.200 -0.755 0.000 0.949 240 S CB -0.473 62.502 63.200 -0.375 0.000 0.766 240 S HN 0.474 nan 8.310 nan 0.000 0.517 241 S N 2.218 117.793 115.700 -0.209 0.000 2.522 241 S HA 0.041 4.495 4.470 -0.027 0.000 0.227 241 S C 1.739 176.267 174.600 -0.120 0.000 0.986 241 S CA 0.367 58.498 58.200 -0.115 0.000 0.929 241 S CB -0.397 62.792 63.200 -0.018 0.000 0.769 241 S HN 0.895 nan 8.310 nan 0.000 0.529 242 R N -0.356 120.042 120.500 -0.171 0.000 2.612 242 R HA 0.328 4.652 4.340 -0.027 0.000 0.260 242 R C 0.084 176.303 176.300 -0.135 0.000 0.943 242 R CA 0.254 56.279 56.100 -0.125 0.000 1.036 242 R CB 0.360 30.600 30.300 -0.101 0.000 1.520 242 R HN 0.336 nan 8.270 nan 0.000 0.563 243 V N 1.607 121.391 119.914 -0.215 0.000 3.006 243 V HA 0.204 4.308 4.120 -0.027 0.000 0.357 243 V C -0.013 176.104 176.094 0.038 0.000 1.377 243 V CA -0.300 61.928 62.300 -0.120 0.000 1.198 243 V CB 0.692 32.463 31.823 -0.087 0.000 1.216 243 V HN 0.163 nan 8.190 nan 0.000 0.520 244 E N 1.724 121.924 120.200 -0.001 0.000 1.941 244 E HA 0.149 4.483 4.350 -0.027 0.000 0.275 244 E C 0.743 177.409 176.600 0.111 0.000 1.113 244 E CA 0.036 56.517 56.400 0.136 0.000 0.878 244 E CB 0.798 30.516 29.700 0.030 0.000 1.070 244 E HN 0.590 nan 8.360 nan 0.000 0.399 245 E N 3.002 123.277 120.200 0.125 0.000 2.268 245 E HA -0.100 4.234 4.350 -0.027 0.000 0.195 245 E C 0.459 177.184 176.600 0.208 0.000 0.995 245 E CA 0.127 56.640 56.400 0.188 0.000 0.836 245 E CB -0.137 29.612 29.700 0.082 0.000 0.763 245 E HN 0.409 nan 8.360 nan 0.000 0.491 246 M N 0.975 120.654 119.600 0.131 0.000 4.198 246 M HA -0.148 4.316 4.480 -0.027 0.000 0.157 246 M C -2.134 174.250 176.300 0.140 0.000 1.509 246 M CA 0.323 55.705 55.300 0.138 0.000 1.105 246 M CB 0.206 32.940 32.600 0.222 0.000 1.326 246 M HN -0.041 nan 8.290 nan 0.000 0.190 247 D N 4.146 124.628 120.400 0.136 0.000 2.457 247 D HA 0.856 5.480 4.640 -0.027 0.000 0.240 247 D C -0.714 175.681 176.300 0.159 0.000 1.041 247 D CA 0.297 54.376 54.000 0.132 0.000 0.861 247 D CB 1.503 42.366 40.800 0.105 0.000 1.394 247 D HN 1.069 nan 8.370 nan 0.000 0.473 248 C N -0.184 119.216 119.300 0.167 0.000 3.239 248 C HA 0.717 5.161 4.460 -0.027 0.000 0.317 248 C C -0.852 174.228 174.990 0.150 0.000 1.310 248 C CA -1.092 58.039 59.018 0.189 0.000 1.371 248 C CB 0.299 28.208 27.740 0.282 0.000 1.714 248 C HN 0.618 nan 8.230 nan 0.000 0.473 249 L N 2.327 123.612 121.223 0.103 0.000 2.326 249 L HA 0.738 5.062 4.340 -0.027 0.000 0.278 249 L C -0.276 176.591 176.870 -0.006 0.000 1.092 249 L CA 0.128 54.994 54.840 0.043 0.000 0.810 249 L CB 1.276 43.341 42.059 0.010 0.000 1.153 249 L HN 0.721 nan 8.230 nan 0.000 0.439 250 V N 6.818 126.696 119.914 -0.061 0.000 2.347 250 V HA 0.419 4.523 4.120 -0.027 0.000 0.280 250 V C 0.201 176.131 176.094 -0.273 0.000 1.021 250 V CA -0.418 61.707 62.300 -0.292 0.000 0.847 250 V CB 1.024 32.684 31.823 -0.271 0.000 0.990 250 V HN 0.600 nan 8.190 nan 0.000 0.444 251 I N 4.875 125.216 120.570 -0.381 0.000 2.392 251 I HA 0.467 4.621 4.170 -0.027 0.000 0.295 251 I C -0.898 174.976 176.117 -0.405 0.000 0.985 251 I CA -0.248 60.921 61.300 -0.217 0.000 1.221 251 I CB 1.581 39.522 38.000 -0.097 0.000 1.366 251 I HN 0.441 nan 8.210 nan 0.000 0.467 252 F N 3.657 123.597 119.950 -0.017 0.000 2.366 252 F HA 0.202 4.713 4.527 -0.027 0.000 0.366 252 F C 0.163 175.956 175.800 -0.012 0.000 1.096 252 F CA -0.750 57.239 58.000 -0.018 0.000 1.060 252 F CB 0.773 39.785 39.000 0.019 0.000 1.282 252 F HN 0.359 nan 8.300 nan 0.000 0.450 253 D N 3.667 124.127 120.400 0.101 0.000 2.522 253 D HA 0.126 4.750 4.640 -0.027 0.000 0.218 253 D C -0.458 175.862 176.300 0.033 0.000 1.149 253 D CA -0.153 53.889 54.000 0.069 0.000 0.981 253 D CB -0.236 40.623 40.800 0.099 0.000 1.041 253 D HN 0.452 nan 8.370 nan 0.000 0.518 254 D N 1.408 121.814 120.400 0.009 0.000 2.803 254 D HA -0.162 4.462 4.640 -0.027 0.000 0.233 254 D C -0.554 175.727 176.300 -0.032 0.000 1.182 254 D CA 0.374 54.347 54.000 -0.045 0.000 0.726 254 D CB -0.692 40.068 40.800 -0.067 0.000 0.987 254 D HN 0.134 nan 8.370 nan 0.000 0.412 255 V N 0.864 120.783 119.914 0.008 0.000 2.583 255 V HA 0.276 4.380 4.120 -0.027 0.000 0.287 255 V C 0.643 176.673 176.094 -0.106 0.000 1.051 255 V CA -0.787 61.513 62.300 0.000 0.000 1.010 255 V CB 1.536 33.454 31.823 0.159 0.000 0.988 255 V HN 0.294 nan 8.190 nan 0.000 0.478 256 L N 6.864 128.015 121.223 -0.121 0.000 2.265 256 L HA 0.497 4.821 4.340 -0.027 0.000 0.288 256 L C -0.291 176.432 176.870 -0.245 0.000 1.058 256 L CA 0.408 55.133 54.840 -0.193 0.000 0.809 256 L CB 1.293 43.264 42.059 -0.147 0.000 1.179 256 L HN 0.428 nan 8.230 nan 0.000 0.429 257 V N 7.767 127.443 119.914 -0.397 0.000 2.328 257 V HA 0.410 4.514 4.120 -0.027 0.000 0.278 257 V C -2.050 173.773 176.094 -0.452 0.000 1.021 257 V CA -1.644 60.377 62.300 -0.465 0.000 0.838 257 V CB 1.099 32.429 31.823 -0.820 0.000 0.999 257 V HN 0.739 nan 8.190 nan 0.000 0.447 258 P HA 0.025 nan 4.420 nan 0.000 0.266 258 P C 0.292 177.472 177.300 -0.201 0.000 1.195 258 P CA 0.201 63.174 63.100 -0.212 0.000 0.768 258 P CB 0.474 32.123 31.700 -0.085 0.000 0.838 259 W N 2.066 123.331 121.300 -0.059 0.000 2.331 259 W HA -0.213 4.431 4.660 -0.027 0.000 0.291 259 W C 2.092 178.612 176.519 0.003 0.000 1.214 259 W CA 1.220 58.556 57.345 -0.015 0.000 1.228 259 W CB -0.437 29.050 29.460 0.046 0.000 1.135 259 W HN 0.511 nan 8.180 nan 0.000 0.537 260 E N 0.368 120.703 120.200 0.225 0.000 2.338 260 E HA -0.139 4.195 4.350 -0.027 0.000 0.197 260 E C 1.608 178.256 176.600 0.081 0.000 1.007 260 E CA 0.847 57.353 56.400 0.176 0.000 0.849 260 E CB -0.386 29.394 29.700 0.135 0.000 0.774 260 E HN 0.327 nan 8.360 nan 0.000 0.506 261 R N 0.750 121.195 120.500 -0.092 0.000 2.393 261 R HA 0.228 4.552 4.340 -0.027 0.000 0.244 261 R C -0.515 175.293 176.300 -0.821 0.000 0.920 261 R CA -0.216 55.671 56.100 -0.356 0.000 1.076 261 R CB 1.134 31.307 30.300 -0.212 0.000 1.119 261 R HN -0.020 nan 8.270 nan 0.000 0.524 262 V N 1.472 121.032 119.914 -0.591 0.000 2.407 262 V HA 0.161 4.265 4.120 -0.027 0.000 0.278 262 V C 0.083 175.674 176.094 -0.839 0.000 1.037 262 V CA -0.047 61.826 62.300 -0.711 0.000 0.900 262 V CB 1.167 32.706 31.823 -0.474 0.000 0.983 262 V HN 0.143 nan 8.190 nan 0.000 0.459 263 F N 3.900 123.600 119.950 -0.417 0.000 2.680 263 F HA 0.507 5.017 4.527 -0.027 0.000 0.290 263 F C 0.551 176.177 175.800 -0.291 0.000 1.114 263 F CA -0.313 57.445 58.000 -0.403 0.000 1.333 263 F CB 0.254 38.968 39.000 -0.475 0.000 1.091 263 F HN 0.196 nan 8.300 nan 0.000 0.606 264 I N 1.218 121.695 120.570 -0.154 0.000 2.644 264 I HA 0.384 4.538 4.170 -0.027 0.000 0.291 264 I C -1.832 174.251 176.117 -0.056 0.000 1.180 264 I CA -0.926 60.383 61.300 0.013 0.000 1.040 264 I CB 3.021 41.109 38.000 0.148 0.000 1.255 264 I HN -0.269 nan 8.210 nan 0.000 0.422 265 L N 5.495 126.755 121.223 0.062 0.000 2.482 265 L HA 0.702 5.026 4.340 -0.027 0.000 0.269 265 L C 0.519 177.476 176.870 0.145 0.000 0.967 265 L CA 0.337 55.239 54.840 0.103 0.000 0.851 265 L CB 1.648 43.809 42.059 0.171 0.000 1.242 265 L HN 0.826 nan 8.230 nan 0.000 0.404 266 G N 2.900 111.759 108.800 0.098 0.000 2.187 266 G HA2 -0.321 3.623 3.960 -0.027 0.000 0.261 266 G HA3 -0.321 3.623 3.960 -0.027 0.000 0.261 266 G C 0.215 175.159 174.900 0.073 0.000 1.000 266 G CA 0.580 45.725 45.100 0.076 0.000 0.718 266 G HN 0.764 nan 8.290 nan 0.000 0.519 267 N N 0.208 118.957 118.700 0.083 0.000 2.621 267 N HA 0.409 5.133 4.740 -0.027 0.000 0.237 267 N C 1.551 177.099 175.510 0.063 0.000 0.997 267 N CA 0.077 53.163 53.050 0.061 0.000 0.918 267 N CB 1.411 39.929 38.487 0.051 0.000 1.122 267 N HN -0.037 nan 8.380 nan 0.000 0.510 268 V N 3.393 123.344 119.914 0.061 0.000 2.287 268 V HA -0.252 3.852 4.120 -0.027 0.000 0.248 268 V C 1.705 177.842 176.094 0.072 0.000 1.053 268 V CA 1.758 64.102 62.300 0.075 0.000 1.027 268 V CB -0.283 31.580 31.823 0.068 0.000 0.646 268 V HN 0.557 nan 8.190 nan 0.000 0.447 269 E N 0.356 120.586 120.200 0.050 0.000 2.058 269 E HA -0.190 4.144 4.350 -0.027 0.000 0.194 269 E C 2.109 178.745 176.600 0.059 0.000 0.997 269 E CA 1.274 57.702 56.400 0.047 0.000 0.801 269 E CB -0.500 29.212 29.700 0.019 0.000 0.746 269 E HN 0.490 nan 8.360 nan 0.000 0.450 270 L N -0.154 121.076 121.223 0.012 0.000 2.083 270 L HA -0.222 4.102 4.340 -0.027 0.000 0.209 270 L C 2.309 179.255 176.870 0.127 0.000 1.083 270 L CA 0.844 55.675 54.840 -0.015 0.000 0.752 270 L CB -0.372 41.591 42.059 -0.160 0.000 0.899 270 L HN 0.304 nan 8.230 nan 0.000 0.433 271 C N -0.064 119.304 119.300 0.114 0.000 2.453 271 C HA -0.111 4.333 4.460 -0.027 0.000 0.277 271 C C 2.528 177.621 174.990 0.171 0.000 1.262 271 C CA 0.597 59.703 59.018 0.147 0.000 1.718 271 C CB -1.078 26.754 27.740 0.153 0.000 2.031 271 C HN 0.580 nan 8.230 nan 0.000 0.480 272 N N 1.548 120.339 118.700 0.151 0.000 2.364 272 N HA -0.079 4.645 4.740 -0.027 0.000 0.183 272 N C 0.634 176.235 175.510 0.153 0.000 1.022 272 N CA 1.134 54.274 53.050 0.151 0.000 0.883 272 N CB -0.529 38.026 38.487 0.114 0.000 0.965 272 N HN 0.644 nan 8.380 nan 0.000 0.438 273 N N -0.824 117.965 118.700 0.149 0.000 2.197 273 N HA 0.282 5.006 4.740 -0.027 0.000 0.228 273 N C 1.066 176.551 175.510 -0.043 0.000 1.212 273 N CA 0.083 53.195 53.050 0.103 0.000 0.883 273 N CB 0.622 39.183 38.487 0.124 0.000 1.107 273 N HN 0.029 nan 8.380 nan 0.000 0.519 274 A N 0.257 123.042 122.820 -0.058 0.000 1.892 274 A HA -0.217 4.087 4.320 -0.027 0.000 0.218 274 A C 1.407 178.737 177.584 -0.423 0.000 1.188 274 A CA 1.496 53.282 52.037 -0.418 0.000 0.631 274 A CB -0.790 18.014 19.000 -0.327 0.000 0.822 274 A HN 0.363 nan 8.150 nan 0.000 0.447 275 Y N -0.337 119.996 120.300 0.055 0.000 2.286 275 Y HA 0.067 4.602 4.550 -0.025 0.000 0.293 275 Y C 2.778 178.702 175.900 0.039 0.000 1.124 275 Y CA 0.767 58.951 58.100 0.139 0.000 1.178 275 Y CB -0.780 37.789 38.460 0.182 0.000 1.010 275 Y HN 0.322 nan 8.280 nan 0.000 0.536 276 G N -0.420 108.458 108.800 0.130 0.000 2.394 276 G HA2 -0.144 3.801 3.960 -0.027 0.000 0.215 276 G HA3 -0.144 3.801 3.960 -0.027 0.000 0.215 276 G C 1.887 176.777 174.900 -0.016 0.000 1.165 276 G CA 0.819 45.953 45.100 0.055 0.000 0.784 276 G HN 0.433 nan 8.290 nan 0.000 0.535 277 A N 0.830 123.569 122.820 -0.134 0.000 1.898 277 A HA -0.007 4.297 4.320 -0.027 0.000 0.216 277 A C 2.618 180.140 177.584 -0.103 0.000 1.181 277 A CA 2.643 54.587 52.037 -0.153 0.000 0.620 277 A CB -0.965 17.828 19.000 -0.345 0.000 0.819 277 A HN 0.515 nan 8.150 nan 0.000 0.442 278 T N -4.542 109.845 114.554 -0.279 0.000 3.023 278 T HA 0.353 4.687 4.350 -0.027 0.000 0.266 278 T C 1.521 176.276 174.700 0.093 0.000 1.093 278 T CA 1.297 63.316 62.100 -0.135 0.000 1.129 278 T CB -0.049 68.719 68.868 -0.167 0.000 0.899 278 T HN 1.710 nan 8.240 nan 0.000 0.491 279 G N 0.569 109.439 108.800 0.117 0.000 2.176 279 G HA2 -0.144 3.800 3.960 -0.027 0.000 0.232 279 G HA3 -0.144 3.800 3.960 -0.027 0.000 0.232 279 G C 1.136 176.198 174.900 0.270 0.000 0.986 279 G CA 0.320 45.528 45.100 0.181 0.000 0.643 279 G HN 1.006 nan 8.290 nan 0.000 0.522 280 A N -0.154 122.836 122.820 0.283 0.000 1.933 280 A HA 0.229 4.533 4.320 -0.027 0.000 0.218 280 A C 2.376 180.132 177.584 0.286 0.000 1.175 280 A CA 2.288 54.507 52.037 0.303 0.000 0.628 280 A CB -0.275 18.944 19.000 0.365 0.000 0.814 280 A HN 1.348 nan 8.150 nan 0.000 0.444 281 L N 1.056 122.459 121.223 0.300 0.000 2.012 281 L HA -0.222 4.102 4.340 -0.027 0.000 0.210 281 L C 1.990 178.943 176.870 0.138 0.000 1.073 281 L CA 2.409 57.380 54.840 0.219 0.000 0.748 281 L CB -0.971 41.182 42.059 0.158 0.000 0.891 281 L HN 0.467 nan 8.230 nan 0.000 0.431 282 N N -1.341 117.403 118.700 0.073 0.000 2.069 282 N HA -0.228 4.497 4.740 -0.027 0.000 0.191 282 N C 1.759 177.238 175.510 -0.052 0.000 1.031 282 N CA 1.717 54.742 53.050 -0.042 0.000 0.852 282 N CB -0.478 37.919 38.487 -0.149 0.000 1.018 282 N HN 0.570 nan 8.380 nan 0.000 0.423 283 H N 1.463 120.609 119.070 0.125 0.000 2.395 283 H HA -0.000 4.540 4.556 -0.026 0.000 0.299 283 H C 2.411 177.788 175.328 0.082 0.000 1.070 283 H CA 1.141 57.287 56.048 0.163 0.000 1.356 283 H CB -0.059 29.787 29.762 0.140 0.000 1.401 283 H HN 0.415 nan 8.280 nan 0.000 0.524 284 M N -0.487 119.169 119.600 0.095 0.000 2.254 284 M HA 0.094 4.558 4.480 -0.027 0.000 0.265 284 M C 2.388 178.735 176.300 0.077 0.000 1.066 284 M CA 1.644 56.860 55.300 -0.139 0.000 1.123 284 M CB -0.331 32.013 32.600 -0.426 0.000 1.388 284 M HN 0.058 nan 8.290 nan 0.000 0.425 285 A N 0.033 122.995 122.820 0.236 0.000 2.014 285 A HA -0.150 4.154 4.320 -0.027 0.000 0.218 285 A C 2.096 179.763 177.584 0.139 0.000 1.163 285 A CA 1.450 53.673 52.037 0.311 0.000 0.652 285 A CB -1.378 17.755 19.000 0.223 0.000 0.808 285 A HN 0.799 nan 8.150 nan 0.000 0.449 286 H N -1.233 117.817 119.070 -0.033 0.000 2.357 286 H HA -0.133 4.406 4.556 -0.027 0.000 0.301 286 H C 2.303 177.438 175.328 -0.321 0.000 1.082 286 H CA 1.273 57.279 56.048 -0.071 0.000 1.342 286 H CB 0.090 29.919 29.762 0.110 0.000 1.389 286 H HN 0.504 nan 8.280 nan 0.000 0.511 287 Q N 0.981 120.401 119.800 -0.634 0.000 2.084 287 Q HA -0.105 4.219 4.340 -0.027 0.000 0.202 287 Q C 2.430 178.083 176.000 -0.579 0.000 0.978 287 Q CA 1.405 56.434 55.803 -1.290 0.000 0.844 287 Q CB -0.161 27.852 28.738 -1.208 0.000 0.898 287 Q HN 0.424 nan 8.270 nan 0.000 0.426 288 V N 0.453 120.213 119.914 -0.257 0.000 2.343 288 V HA -0.207 3.897 4.120 -0.027 0.000 0.247 288 V C 2.486 178.449 176.094 -0.218 0.000 1.051 288 V CA 1.594 63.798 62.300 -0.159 0.000 1.036 288 V CB -0.734 31.162 31.823 0.121 0.000 0.654 288 V HN 0.243 nan 8.190 nan 0.000 0.451 289 V N 0.098 119.887 119.914 -0.207 0.000 2.407 289 V HA -0.221 3.883 4.120 -0.027 0.000 0.248 289 V C 2.557 178.368 176.094 -0.473 0.000 1.055 289 V CA 2.185 64.341 62.300 -0.240 0.000 1.049 289 V CB -0.369 31.393 31.823 -0.102 0.000 0.662 289 V HN 0.522 nan 8.190 nan 0.000 0.455 290 A N -0.322 122.020 122.820 -0.797 0.000 1.898 290 A HA -0.156 4.149 4.320 -0.027 0.000 0.216 290 A C 2.111 179.409 177.584 -0.477 0.000 1.181 290 A CA 1.990 53.364 52.037 -1.105 0.000 0.620 290 A CB -0.685 17.702 19.000 -1.023 0.000 0.819 290 A HN 0.575 nan 8.150 nan 0.000 0.442 291 L N -0.419 120.581 121.223 -0.372 0.000 2.046 291 L HA -0.130 4.194 4.340 -0.027 0.000 0.208 291 L C 1.916 178.652 176.870 -0.222 0.000 1.077 291 L CA 2.135 56.823 54.840 -0.253 0.000 0.747 291 L CB -0.383 41.505 42.059 -0.284 0.000 0.896 291 L HN 0.131 nan 8.230 nan 0.000 0.432 292 K N -0.863 119.348 120.400 -0.314 0.000 2.288 292 K HA 0.012 4.316 4.320 -0.027 0.000 0.201 292 K C 1.997 178.444 176.600 -0.255 0.000 1.048 292 K CA 1.372 57.383 56.287 -0.460 0.000 0.956 292 K CB -0.903 31.009 32.500 -0.981 0.000 0.746 292 K HN 0.390 nan 8.250 nan 0.000 0.461 293 T N 1.328 115.812 114.554 -0.117 0.000 2.812 293 T HA -0.055 4.279 4.350 -0.027 0.000 0.264 293 T C 1.973 176.747 174.700 0.124 0.000 1.042 293 T CA 1.358 63.513 62.100 0.091 0.000 1.140 293 T CB -0.145 68.889 68.868 0.277 0.000 0.870 293 T HN 0.300 nan 8.240 nan 0.000 0.445 294 A N 1.576 124.439 122.820 0.072 0.000 1.902 294 A HA -0.101 4.203 4.320 -0.027 0.000 0.217 294 A C 2.224 179.881 177.584 0.122 0.000 1.181 294 A CA 1.849 53.942 52.037 0.093 0.000 0.623 294 A CB -0.501 18.525 19.000 0.044 0.000 0.818 294 A HN 0.448 nan 8.150 nan 0.000 0.443 295 K N -0.920 119.551 120.400 0.119 0.000 2.057 295 K HA -0.121 4.183 4.320 -0.027 0.000 0.207 295 K C 1.963 178.812 176.600 0.414 0.000 1.049 295 K CA 1.806 58.248 56.287 0.258 0.000 0.931 295 K CB -0.269 32.376 32.500 0.242 0.000 0.714 295 K HN 0.464 nan 8.250 nan 0.000 0.440 296 T N 1.070 115.824 114.554 0.333 0.000 2.867 296 T HA -0.097 4.237 4.350 -0.027 0.000 0.268 296 T C 1.335 176.219 174.700 0.308 0.000 1.057 296 T CA 1.312 63.633 62.100 0.367 0.000 1.136 296 T CB -0.110 68.966 68.868 0.346 0.000 0.874 296 T HN 0.380 nan 8.240 nan 0.000 0.466 297 E N 1.113 121.453 120.200 0.233 0.000 2.106 297 E HA -0.042 4.293 4.350 -0.027 0.000 0.192 297 E C 2.577 179.271 176.600 0.157 0.000 0.984 297 E CA 0.917 57.422 56.400 0.174 0.000 0.806 297 E CB -0.194 29.590 29.700 0.141 0.000 0.750 297 E HN 0.495 nan 8.360 nan 0.000 0.458 298 A N 0.843 123.767 122.820 0.172 0.000 1.873 298 A HA -0.157 4.147 4.320 -0.027 0.000 0.215 298 A C 1.880 179.492 177.584 0.047 0.000 1.186 298 A CA 1.073 53.160 52.037 0.083 0.000 0.616 298 A CB -0.743 18.291 19.000 0.056 0.000 0.823 298 A HN 0.162 nan 8.150 nan 0.000 0.442 299 F N -0.627 119.371 119.950 0.080 0.000 2.171 299 F HA -0.135 4.380 4.527 -0.020 0.000 0.300 299 F C 2.054 177.876 175.800 0.036 0.000 1.090 299 F CA 1.414 59.448 58.000 0.057 0.000 1.293 299 F CB -0.354 38.692 39.000 0.076 0.000 1.013 299 F HN 0.276 nan 8.300 nan 0.000 0.486 300 L N 0.254 121.611 121.223 0.224 0.000 2.046 300 L HA -0.013 4.311 4.340 -0.027 0.000 0.208 300 L C 2.406 179.315 176.870 0.064 0.000 1.077 300 L CA 2.212 57.130 54.840 0.129 0.000 0.747 300 L CB -1.512 40.618 42.059 0.118 0.000 0.896 300 L HN 0.101 nan 8.230 nan 0.000 0.432 301 G N -1.035 107.793 108.800 0.046 0.000 2.418 301 G HA2 -0.185 3.759 3.960 -0.027 0.000 0.217 301 G HA3 -0.185 3.759 3.960 -0.027 0.000 0.217 301 G C 1.513 176.394 174.900 -0.031 0.000 1.158 301 G CA 1.083 46.188 45.100 0.007 0.000 0.771 301 G HN 0.338 nan 8.290 nan 0.000 0.545 302 V N 1.506 121.381 119.914 -0.065 0.000 2.358 302 V HA -0.097 4.007 4.120 -0.027 0.000 0.246 302 V C 3.317 179.347 176.094 -0.107 0.000 1.047 302 V CA 1.962 64.187 62.300 -0.125 0.000 1.035 302 V CB -0.824 30.871 31.823 -0.214 0.000 0.658 302 V HN 0.474 nan 8.190 nan 0.000 0.452 303 A N 0.089 122.884 122.820 -0.042 0.000 1.902 303 A HA -0.125 4.179 4.320 -0.027 0.000 0.217 303 A C 2.437 180.007 177.584 -0.022 0.000 1.181 303 A CA 2.146 54.173 52.037 -0.018 0.000 0.623 303 A CB -0.824 18.203 19.000 0.044 0.000 0.818 303 A HN 0.563 nan 8.150 nan 0.000 0.443 304 A N -0.310 122.503 122.820 -0.011 0.000 1.877 304 A HA -0.055 4.249 4.320 -0.027 0.000 0.216 304 A C 2.189 179.762 177.584 -0.017 0.000 1.186 304 A CA 1.543 53.575 52.037 -0.008 0.000 0.620 304 A CB -0.617 18.383 19.000 -0.000 0.000 0.822 304 A HN 0.472 nan 8.150 nan 0.000 0.443 305 L N -1.306 119.896 121.223 -0.035 0.000 2.093 305 L HA -0.181 4.144 4.340 -0.027 0.000 0.208 305 L C 2.898 179.741 176.870 -0.045 0.000 1.085 305 L CA 1.288 56.105 54.840 -0.037 0.000 0.755 305 L CB -0.426 41.601 42.059 -0.053 0.000 0.904 305 L HN 0.440 nan 8.230 nan 0.000 0.435 306 M N -0.727 118.806 119.600 -0.112 0.000 2.067 306 M HA -0.205 4.259 4.480 -0.027 0.000 0.260 306 M C 2.562 178.882 176.300 0.034 0.000 1.069 306 M CA 1.980 57.189 55.300 -0.151 0.000 1.117 306 M CB -0.447 31.960 32.600 -0.321 0.000 1.334 306 M HN 0.329 nan 8.290 nan 0.000 0.407 307 A N -0.098 122.735 122.820 0.022 0.000 1.883 307 A HA -0.244 4.060 4.320 -0.027 0.000 0.217 307 A C 1.946 179.564 177.584 0.057 0.000 1.186 307 A CA 2.140 54.209 52.037 0.054 0.000 0.624 307 A CB -0.861 18.153 19.000 0.024 0.000 0.822 307 A HN 0.597 nan 8.150 nan 0.000 0.444 308 E N -0.706 119.514 120.200 0.035 0.000 2.072 308 E HA -0.088 4.246 4.350 -0.027 0.000 0.191 308 E C 2.083 178.718 176.600 0.057 0.000 0.985 308 E CA 0.900 57.319 56.400 0.031 0.000 0.801 308 E CB -0.433 29.276 29.700 0.016 0.000 0.750 308 E HN 0.512 nan 8.360 nan 0.000 0.452 309 G N 1.702 110.552 108.800 0.082 0.000 2.442 309 G HA2 -0.233 3.711 3.960 -0.027 0.000 0.219 309 G HA3 -0.233 3.711 3.960 -0.027 0.000 0.219 309 G C 1.529 176.517 174.900 0.147 0.000 1.141 309 G CA 1.173 46.347 45.100 0.124 0.000 0.763 309 G HN 0.502 nan 8.290 nan 0.000 0.554 310 I N -3.327 117.345 120.570 0.170 0.000 3.941 310 I HA 0.537 4.691 4.170 -0.027 0.000 0.335 310 I C 1.360 177.550 176.117 0.121 0.000 1.402 310 I CA 0.234 61.624 61.300 0.151 0.000 1.112 310 I CB 0.212 38.327 38.000 0.191 0.000 1.043 310 I HN 0.163 nan 8.210 nan 0.000 0.395 311 G N 1.813 110.669 108.800 0.093 0.000 2.153 311 G HA2 -0.332 3.612 3.960 -0.027 0.000 0.252 311 G HA3 -0.332 3.612 3.960 -0.027 0.000 0.252 311 G C 0.899 175.847 174.900 0.080 0.000 0.994 311 G CA 0.417 45.554 45.100 0.061 0.000 0.698 311 G HN 0.748 nan 8.290 nan 0.000 0.521 312 A N 0.491 123.389 122.820 0.130 0.000 2.169 312 A HA 0.270 4.574 4.320 -0.027 0.000 0.212 312 A C 2.033 179.677 177.584 0.100 0.000 1.153 312 A CA 1.571 53.739 52.037 0.219 0.000 0.756 312 A CB -0.155 18.963 19.000 0.197 0.000 0.813 312 A HN 0.704 nan 8.150 nan 0.000 0.471 313 D N 0.675 121.079 120.400 0.008 0.000 2.350 313 D HA -0.127 4.497 4.640 -0.027 0.000 0.216 313 D C 1.527 177.758 176.300 -0.115 0.000 0.968 313 D CA 1.486 55.462 54.000 -0.040 0.000 0.894 313 D CB -0.801 39.983 40.800 -0.027 0.000 0.909 313 D HN 0.486 nan 8.370 nan 0.000 0.520 314 V N -2.633 117.138 119.914 -0.238 0.000 3.217 314 V HA 0.060 4.164 4.120 -0.027 0.000 0.264 314 V C 0.300 176.117 176.094 -0.461 0.000 1.135 314 V CA -0.033 62.047 62.300 -0.366 0.000 1.142 314 V CB -1.513 30.025 31.823 -0.475 0.000 0.754 314 V HN -0.128 nan 8.190 nan 0.000 0.484 315 Y N 1.831 122.089 120.300 -0.069 0.000 2.327 315 Y HA 0.692 5.226 4.550 -0.027 0.000 0.336 315 Y C 1.774 177.595 175.900 -0.132 0.000 1.035 315 Y CA -0.042 58.002 58.100 -0.093 0.000 1.165 315 Y CB 1.135 39.507 38.460 -0.147 0.000 1.181 315 Y HN 0.077 nan 8.280 nan 0.000 0.494 316 G N 2.075 110.930 108.800 0.092 0.000 2.513 316 G HA2 -0.388 3.556 3.960 -0.027 0.000 0.219 316 G HA3 -0.388 3.556 3.960 -0.027 0.000 0.219 316 G C 1.377 176.306 174.900 0.049 0.000 1.160 316 G CA 1.730 46.865 45.100 0.058 0.000 0.767 316 G HN 0.986 nan 8.290 nan 0.000 0.571 317 H N -0.493 118.632 119.070 0.091 0.000 2.456 317 H HA 0.130 4.669 4.556 -0.027 0.000 0.296 317 H C 2.180 177.544 175.328 0.061 0.000 1.079 317 H CA 1.147 57.230 56.048 0.059 0.000 1.322 317 H CB -0.429 29.360 29.762 0.044 0.000 1.388 317 H HN 0.170 nan 8.280 nan 0.000 0.538 318 V N 1.068 120.684 119.914 -0.498 0.000 2.379 318 V HA -0.216 3.888 4.120 -0.027 0.000 0.245 318 V C 2.417 178.461 176.094 -0.083 0.000 1.044 318 V CA 2.025 64.170 62.300 -0.259 0.000 1.036 318 V CB -0.544 31.145 31.823 -0.223 0.000 0.664 318 V HN 0.499 nan 8.190 nan 0.000 0.453 319 Q N -0.150 119.609 119.800 -0.068 0.000 2.084 319 Q HA -0.249 4.075 4.340 -0.027 0.000 0.202 319 Q C 2.255 178.243 176.000 -0.020 0.000 0.978 319 Q CA 1.854 57.637 55.803 -0.034 0.000 0.844 319 Q CB -0.195 28.526 28.738 -0.029 0.000 0.898 319 Q HN 0.699 nan 8.270 nan 0.000 0.426 320 E N 0.925 121.123 120.200 -0.004 0.000 2.077 320 E HA -0.181 4.153 4.350 -0.027 0.000 0.193 320 E C 1.905 178.499 176.600 -0.010 0.000 0.989 320 E CA 0.995 57.396 56.400 0.002 0.000 0.800 320 E CB 0.035 29.756 29.700 0.034 0.000 0.746 320 E HN 0.232 nan 8.360 nan 0.000 0.452 321 K N 0.456 120.863 120.400 0.012 0.000 2.057 321 K HA -0.119 4.185 4.320 -0.027 0.000 0.207 321 K C 2.122 178.711 176.600 -0.018 0.000 1.049 321 K CA 1.062 57.355 56.287 0.010 0.000 0.931 321 K CB -0.092 32.438 32.500 0.051 0.000 0.714 321 K HN 0.133 nan 8.250 nan 0.000 0.440 322 I N 0.827 121.388 120.570 -0.014 0.000 2.252 322 I HA -0.237 3.917 4.170 -0.027 0.000 0.245 322 I C 2.431 178.523 176.117 -0.042 0.000 1.102 322 I CA 0.905 62.197 61.300 -0.014 0.000 1.385 322 I CB -0.321 37.675 38.000 -0.007 0.000 1.064 322 I HN 0.139 nan 8.210 nan 0.000 0.414 323 A N 0.111 122.899 122.820 -0.053 0.000 1.972 323 A HA -0.248 4.056 4.320 -0.027 0.000 0.219 323 A C 2.275 179.768 177.584 -0.151 0.000 1.169 323 A CA 1.683 53.675 52.037 -0.074 0.000 0.635 323 A CB -0.558 18.408 19.000 -0.057 0.000 0.810 323 A HN 0.469 nan 8.150 nan 0.000 0.446 324 E N -0.173 119.910 120.200 -0.196 0.000 2.077 324 E HA -0.157 4.177 4.350 -0.027 0.000 0.193 324 E C 1.807 178.022 176.600 -0.642 0.000 0.989 324 E CA 1.216 57.362 56.400 -0.424 0.000 0.800 324 E CB -0.195 29.319 29.700 -0.310 0.000 0.746 324 E HN 0.702 nan 8.360 nan 0.000 0.452 325 I N 0.742 121.146 120.570 -0.276 0.000 2.286 325 I HA -0.269 3.885 4.170 -0.027 0.000 0.248 325 I C 2.249 178.337 176.117 -0.048 0.000 1.115 325 I CA 0.822 62.068 61.300 -0.092 0.000 1.392 325 I CB -0.196 37.834 38.000 0.050 0.000 1.065 325 I HN 0.196 nan 8.210 nan 0.000 0.418 326 I N 0.002 120.529 120.570 -0.072 0.000 2.226 326 I HA -0.241 3.913 4.170 -0.027 0.000 0.245 326 I C 2.518 178.618 176.117 -0.029 0.000 1.100 326 I CA 1.093 62.380 61.300 -0.021 0.000 1.374 326 I CB -0.292 37.692 38.000 -0.026 0.000 1.057 326 I HN 0.011 nan 8.210 nan 0.000 0.413 327 V N 0.292 120.126 119.914 -0.133 0.000 2.343 327 V HA -0.296 3.808 4.120 -0.027 0.000 0.247 327 V C 2.312 178.444 176.094 0.063 0.000 1.051 327 V CA 1.872 64.117 62.300 -0.093 0.000 1.036 327 V CB -0.766 30.939 31.823 -0.197 0.000 0.654 327 V HN 0.303 nan 8.190 nan 0.000 0.451 328 Y N -0.620 119.724 120.300 0.073 0.000 2.242 328 Y HA -0.128 4.399 4.550 -0.037 0.000 0.291 328 Y C 2.144 178.142 175.900 0.163 0.000 1.137 328 Y CA 0.722 58.893 58.100 0.119 0.000 1.181 328 Y CB -1.065 37.462 38.460 0.112 0.000 0.989 328 Y HN 0.216 nan 8.280 nan 0.000 0.527 329 L N 0.538 121.930 121.223 0.280 0.000 2.017 329 L HA -0.155 4.169 4.340 -0.027 0.000 0.208 329 L C 2.102 179.084 176.870 0.187 0.000 1.073 329 L CA 1.926 56.905 54.840 0.231 0.000 0.745 329 L CB -0.687 41.474 42.059 0.171 0.000 0.894 329 L HN 0.047 nan 8.230 nan 0.000 0.432 330 E N 0.077 120.354 120.200 0.129 0.000 2.153 330 E HA -0.172 4.162 4.350 -0.027 0.000 0.194 330 E C 2.198 178.841 176.600 0.072 0.000 0.988 330 E CA 1.234 57.684 56.400 0.083 0.000 0.811 330 E CB -0.455 29.269 29.700 0.039 0.000 0.746 330 E HN 0.653 nan 8.360 nan 0.000 0.466 331 A N 1.224 124.103 122.820 0.099 0.000 1.902 331 A HA -0.177 4.127 4.320 -0.027 0.000 0.217 331 A C 2.169 179.798 177.584 0.075 0.000 1.181 331 A CA 1.540 53.585 52.037 0.014 0.000 0.623 331 A CB -0.312 18.763 19.000 0.124 0.000 0.818 331 A HN 0.114 nan 8.150 nan 0.000 0.443 332 M N -0.659 119.104 119.600 0.271 0.000 2.175 332 M HA -0.045 4.419 4.480 -0.027 0.000 0.264 332 M C 2.129 178.652 176.300 0.373 0.000 1.063 332 M CA 1.300 56.826 55.300 0.377 0.000 1.119 332 M CB -1.276 31.495 32.600 0.285 0.000 1.377 332 M HN 0.400 nan 8.290 nan 0.000 0.415 333 R N -0.034 120.637 120.500 0.285 0.000 2.096 333 R HA -0.054 4.271 4.340 -0.027 0.000 0.235 333 R C 2.330 178.741 176.300 0.186 0.000 1.127 333 R CA 1.448 57.707 56.100 0.265 0.000 0.968 333 R CB -0.469 29.907 30.300 0.127 0.000 0.861 333 R HN 0.396 nan 8.270 nan 0.000 0.440 334 A N 0.642 123.513 122.820 0.085 0.000 1.877 334 A HA -0.151 4.153 4.320 -0.027 0.000 0.216 334 A C 1.840 179.467 177.584 0.073 0.000 1.186 334 A CA 1.172 53.205 52.037 -0.007 0.000 0.620 334 A CB -0.566 18.341 19.000 -0.155 0.000 0.822 334 A HN 0.172 nan 8.150 nan 0.000 0.443 335 F N -1.555 118.491 119.950 0.159 0.000 2.102 335 F HA -0.170 4.338 4.527 -0.032 0.000 0.298 335 F C 2.115 178.052 175.800 0.230 0.000 1.105 335 F CA 0.889 58.981 58.000 0.153 0.000 1.239 335 F CB -0.821 38.259 39.000 0.133 0.000 0.991 335 F HN 0.542 nan 8.300 nan 0.000 0.474 336 W N 1.484 122.941 121.300 0.262 0.000 2.333 336 W HA -0.227 4.416 4.660 -0.028 0.000 0.316 336 W C 2.421 179.023 176.519 0.138 0.000 1.215 336 W CA 2.503 59.966 57.345 0.197 0.000 1.278 336 W CB -1.197 28.373 29.460 0.184 0.000 1.154 336 W HN -0.053 nan 8.180 nan 0.000 0.486 337 T N 0.572 115.260 114.554 0.222 0.000 2.684 337 T HA -0.262 4.072 4.350 -0.027 0.000 0.267 337 T C 1.986 176.742 174.700 0.094 0.000 1.036 337 T CA 2.230 64.357 62.100 0.045 0.000 1.148 337 T CB -0.411 68.442 68.868 -0.025 0.000 0.863 337 T HN 0.165 nan 8.240 nan 0.000 0.436 338 R N 0.728 121.302 120.500 0.123 0.000 2.115 338 R HA 0.010 4.334 4.340 -0.027 0.000 0.230 338 R C 2.548 178.910 176.300 0.105 0.000 1.111 338 R CA 1.195 57.358 56.100 0.104 0.000 0.976 338 R CB -0.384 29.987 30.300 0.118 0.000 0.870 338 R HN 0.371 nan 8.270 nan 0.000 0.445 339 A N 0.926 123.833 122.820 0.145 0.000 1.933 339 A HA -0.190 4.114 4.320 -0.027 0.000 0.218 339 A C 1.811 179.390 177.584 -0.009 0.000 1.175 339 A CA 1.662 53.739 52.037 0.066 0.000 0.628 339 A CB -0.305 18.739 19.000 0.073 0.000 0.814 339 A HN 0.518 nan 8.150 nan 0.000 0.444 340 E N -0.708 119.515 120.200 0.039 0.000 2.086 340 E HA -0.096 4.238 4.350 -0.027 0.000 0.190 340 E C 1.861 178.472 176.600 0.020 0.000 0.975 340 E CA 0.751 57.159 56.400 0.014 0.000 0.813 340 E CB -0.113 29.646 29.700 0.098 0.000 0.768 340 E HN 0.476 nan 8.360 nan 0.000 0.457 341 E N 0.939 121.156 120.200 0.029 0.000 2.204 341 E HA -0.126 4.208 4.350 -0.027 0.000 0.194 341 E C 1.346 177.956 176.600 0.016 0.000 0.989 341 E CA 0.801 57.213 56.400 0.020 0.000 0.824 341 E CB 0.088 29.799 29.700 0.017 0.000 0.756 341 E HN 0.214 nan 8.360 nan 0.000 0.477 342 E N 0.151 120.362 120.200 0.018 0.000 2.444 342 E HA 0.191 4.526 4.350 -0.027 0.000 0.191 342 E C 0.105 176.706 176.600 0.002 0.000 1.041 342 E CA -0.220 56.189 56.400 0.014 0.000 0.883 342 E CB 0.379 30.094 29.700 0.026 0.000 1.024 342 E HN 0.055 nan 8.360 nan 0.000 0.470 343 A N 1.554 124.371 122.820 -0.006 0.000 2.531 343 A HA 0.159 4.463 4.320 -0.027 0.000 0.236 343 A C 0.293 177.875 177.584 -0.004 0.000 1.062 343 A CA 0.563 52.591 52.037 -0.016 0.000 0.760 343 A CB 0.306 19.295 19.000 -0.018 0.000 0.995 343 A HN 0.003 nan 8.150 nan 0.000 0.501 344 K N 1.148 121.546 120.400 -0.005 0.000 2.509 344 K HA 0.364 4.668 4.320 -0.027 0.000 0.266 344 K C -1.024 175.583 176.600 0.011 0.000 0.987 344 K CA -0.755 55.533 56.287 0.002 0.000 0.868 344 K CB 2.054 34.550 32.500 -0.007 0.000 1.421 344 K HN 0.813 nan 8.250 nan 0.000 0.444 345 E N 1.732 121.941 120.200 0.014 0.000 2.354 345 E HA 0.023 4.357 4.350 -0.027 0.000 0.269 345 E C -0.145 176.463 176.600 0.013 0.000 1.036 345 E CA -0.492 55.924 56.400 0.026 0.000 0.876 345 E CB 0.632 30.346 29.700 0.024 0.000 1.009 345 E HN 0.470 nan 8.360 nan 0.000 0.416 346 N N 1.099 119.817 118.700 0.031 0.000 2.443 346 N HA 0.119 4.843 4.740 -0.027 0.000 0.294 346 N C 0.646 176.123 175.510 -0.055 0.000 1.289 346 N CA -0.044 53.009 53.050 0.005 0.000 0.966 346 N CB -0.112 38.408 38.487 0.054 0.000 1.122 346 N HN 0.403 nan 8.380 nan 0.000 0.569 347 A N -1.588 121.138 122.820 -0.158 0.000 2.070 347 A HA -0.092 4.212 4.320 -0.027 0.000 0.220 347 A C 0.828 178.117 177.584 -0.491 0.000 1.159 347 A CA 1.017 52.839 52.037 -0.359 0.000 0.656 347 A CB -1.034 17.653 19.000 -0.521 0.000 0.800 347 A HN 0.632 nan 8.150 nan 0.000 0.453 348 Y N -1.132 119.174 120.300 0.010 0.000 2.524 348 Y HA 0.396 4.930 4.550 -0.027 0.000 0.266 348 Y C 1.721 177.631 175.900 0.017 0.000 1.180 348 Y CA -0.100 58.010 58.100 0.017 0.000 1.244 348 Y CB -0.049 38.424 38.460 0.022 0.000 1.125 348 Y HN 0.382 nan 8.280 nan 0.000 0.524 349 G N 0.603 109.450 108.800 0.079 0.000 2.159 349 G HA2 -0.311 3.633 3.960 -0.027 0.000 0.256 349 G HA3 -0.311 3.633 3.960 -0.027 0.000 0.256 349 G C -0.166 174.782 174.900 0.080 0.000 0.977 349 G CA 0.127 45.265 45.100 0.064 0.000 0.652 349 G HN 0.268 nan 8.290 nan 0.000 0.531 350 L N 1.069 122.361 121.223 0.114 0.000 2.290 350 L HA 0.772 5.096 4.340 -0.027 0.000 0.284 350 L C 0.472 177.417 176.870 0.125 0.000 1.078 350 L CA -1.123 53.788 54.840 0.118 0.000 0.815 350 L CB 1.013 43.159 42.059 0.146 0.000 1.162 350 L HN 0.235 nan 8.230 nan 0.000 0.435 351 L N 7.254 128.550 121.223 0.122 0.000 2.418 351 L HA 0.432 4.756 4.340 -0.027 0.000 0.274 351 L C -0.442 176.535 176.870 0.179 0.000 1.135 351 L CA 0.298 55.207 54.840 0.114 0.000 0.870 351 L CB 0.665 42.781 42.059 0.094 0.000 1.154 351 L HN 0.547 nan 8.230 nan 0.000 0.462 352 V N 4.556 124.509 119.914 0.065 0.000 2.735 352 V HA 0.754 4.858 4.120 -0.027 0.000 0.310 352 V C -2.538 173.462 176.094 -0.156 0.000 1.061 352 V CA -1.958 60.287 62.300 -0.091 0.000 0.913 352 V CB 1.469 33.257 31.823 -0.059 0.000 1.005 352 V HN 0.739 nan 8.190 nan 0.000 0.428 353 P HA 0.103 nan 4.420 nan 0.000 0.269 353 P C -0.454 176.768 177.300 -0.129 0.000 1.215 353 P CA 0.161 63.129 63.100 -0.220 0.000 0.780 353 P CB 0.585 32.057 31.700 -0.380 0.000 0.898 354 D N 0.976 121.335 120.400 -0.068 0.000 2.520 354 D HA -0.082 4.542 4.640 -0.027 0.000 0.243 354 D C 1.574 177.859 176.300 -0.024 0.000 1.160 354 D CA 0.270 54.255 54.000 -0.025 0.000 0.877 354 D CB 0.416 41.224 40.800 0.014 0.000 1.150 354 D HN 0.247 nan 8.370 nan 0.000 0.494 355 R N 2.789 123.276 120.500 -0.022 0.000 2.115 355 R HA -0.053 4.271 4.340 -0.027 0.000 0.230 355 R C 2.077 178.374 176.300 -0.004 0.000 1.111 355 R CA 1.382 57.466 56.100 -0.026 0.000 0.976 355 R CB -0.278 30.009 30.300 -0.022 0.000 0.870 355 R HN 0.623 nan 8.270 nan 0.000 0.445 356 G N 0.127 108.956 108.800 0.048 0.000 2.446 356 G HA2 -0.316 3.628 3.960 -0.027 0.000 0.217 356 G HA3 -0.316 3.628 3.960 -0.027 0.000 0.217 356 G C 1.492 176.433 174.900 0.069 0.000 1.168 356 G CA 0.835 46.003 45.100 0.113 0.000 0.771 356 G HN 0.471 nan 8.290 nan 0.000 0.551 357 A N 0.297 123.173 122.820 0.093 0.000 1.930 357 A HA 0.168 4.472 4.320 -0.027 0.000 0.217 357 A C 2.437 179.979 177.584 -0.070 0.000 1.175 357 A CA 1.201 53.338 52.037 0.166 0.000 0.627 357 A CB -0.326 18.814 19.000 0.234 0.000 0.815 357 A HN 0.357 nan 8.150 nan 0.000 0.443 358 L N -0.829 120.343 121.223 -0.084 0.000 2.156 358 L HA -0.108 4.216 4.340 -0.027 0.000 0.208 358 L C 1.859 178.571 176.870 -0.263 0.000 1.095 358 L CA 1.011 55.760 54.840 -0.153 0.000 0.770 358 L CB -0.507 41.508 42.059 -0.073 0.000 0.914 358 L HN 0.242 nan 8.230 nan 0.000 0.439 359 D N 0.221 120.480 120.400 -0.236 0.000 2.178 359 D HA -0.108 4.516 4.640 -0.027 0.000 0.202 359 D C 2.117 178.189 176.300 -0.381 0.000 0.974 359 D CA 1.331 55.158 54.000 -0.287 0.000 0.841 359 D CB -0.118 40.560 40.800 -0.203 0.000 0.953 359 D HN 0.288 nan 8.370 nan 0.000 0.478 360 G N 0.666 109.200 108.800 -0.443 0.000 2.404 360 G HA2 -0.168 3.776 3.960 -0.027 0.000 0.215 360 G HA3 -0.168 3.776 3.960 -0.027 0.000 0.215 360 G C 1.706 175.992 174.900 -1.025 0.000 1.174 360 G CA 1.172 45.905 45.100 -0.611 0.000 0.780 360 G HN 0.375 nan 8.290 nan 0.000 0.537 361 A N 1.624 123.592 122.820 -1.419 0.000 1.877 361 A HA -0.064 4.240 4.320 -0.027 0.000 0.216 361 A C 2.375 179.781 177.584 -0.296 0.000 1.186 361 A CA 1.956 53.446 52.037 -0.912 0.000 0.620 361 A CB -0.417 18.264 19.000 -0.530 0.000 0.822 361 A HN 0.489 nan 8.150 nan 0.000 0.443 362 R N -1.097 119.250 120.500 -0.255 0.000 2.276 362 R HA 0.068 4.392 4.340 -0.027 0.000 0.203 362 R C 0.780 176.991 176.300 -0.148 0.000 1.017 362 R CA 1.308 57.337 56.100 -0.119 0.000 1.010 362 R CB -0.356 29.826 30.300 -0.197 0.000 0.900 362 R HN 0.392 nan 8.270 nan 0.000 0.469 363 N N 0.322 118.900 118.700 -0.202 0.000 2.322 363 N HA -0.006 4.718 4.740 -0.027 0.000 0.181 363 N C 1.287 176.812 175.510 0.024 0.000 1.088 363 N CA 0.262 53.245 53.050 -0.112 0.000 0.885 363 N CB 0.423 38.695 38.487 -0.358 0.000 1.013 363 N HN 0.183 nan 8.380 nan 0.000 0.472 364 L N -0.359 120.850 121.223 -0.023 0.000 2.221 364 L HA 0.138 4.462 4.340 -0.027 0.000 0.202 364 L C 1.991 178.891 176.870 0.049 0.000 1.074 364 L CA 1.074 55.944 54.840 0.052 0.000 0.795 364 L CB -0.695 41.443 42.059 0.132 0.000 0.960 364 L HN -0.038 nan 8.230 nan 0.000 0.458 365 Y N 1.336 121.619 120.300 -0.028 0.000 2.207 365 Y HA -0.128 4.413 4.550 -0.015 0.000 0.287 365 Y C -0.686 175.201 175.900 -0.022 0.000 1.156 365 Y CA 1.698 59.793 58.100 -0.009 0.000 1.182 365 Y CB -1.452 37.030 38.460 0.037 0.000 0.979 365 Y HN 0.237 nan 8.280 nan 0.000 0.521 366 P HA -0.120 nan 4.420 nan 0.000 0.222 366 P C 1.030 178.219 177.300 -0.184 0.000 1.147 366 P CA 1.840 64.869 63.100 -0.119 0.000 0.790 366 P CB 0.024 31.641 31.700 -0.139 0.000 0.780 367 R N -1.330 119.060 120.500 -0.183 0.000 2.140 367 R HA 0.160 4.484 4.340 -0.027 0.000 0.213 367 R C 2.110 178.238 176.300 -0.287 0.000 1.059 367 R CA 0.659 56.637 56.100 -0.203 0.000 1.000 367 R CB -0.520 29.689 30.300 -0.151 0.000 0.910 367 R HN 0.227 nan 8.270 nan 0.000 0.455 368 L N -0.827 120.152 121.223 -0.406 0.000 2.131 368 L HA -0.073 4.251 4.340 -0.027 0.000 0.206 368 L C 2.187 178.712 176.870 -0.575 0.000 1.087 368 L CA 0.889 55.355 54.840 -0.623 0.000 0.767 368 L CB -0.480 41.118 42.059 -0.769 0.000 0.917 368 L HN 0.117 nan 8.230 nan 0.000 0.441 369 Y N 1.898 121.734 120.300 -0.773 0.000 2.128 369 Y HA -0.187 4.347 4.550 -0.026 0.000 0.284 369 Y C -0.351 175.314 175.900 -0.390 0.000 1.154 369 Y CA 1.899 59.602 58.100 -0.662 0.000 1.149 369 Y CB -1.396 36.702 38.460 -0.603 0.000 0.976 369 Y HN 0.093 nan 8.280 nan 0.000 0.505 370 P HA -0.187 nan 4.420 nan 0.000 0.218 370 P C 1.293 178.441 177.300 -0.255 0.000 1.148 370 P CA 2.038 65.001 63.100 -0.229 0.000 0.822 370 P CB -0.020 31.603 31.700 -0.128 0.000 0.784 371 R N 0.075 120.429 120.500 -0.243 0.000 2.090 371 R HA 0.021 4.345 4.340 -0.027 0.000 0.228 371 R C 2.070 178.288 176.300 -0.138 0.000 1.110 371 R CA 1.325 57.341 56.100 -0.139 0.000 0.973 371 R CB -1.512 28.744 30.300 -0.074 0.000 0.869 371 R HN 0.123 nan 8.270 nan 0.000 0.440 372 I N 0.275 120.684 120.570 -0.269 0.000 2.226 372 I HA -0.245 3.909 4.170 -0.027 0.000 0.245 372 I C 2.625 178.543 176.117 -0.333 0.000 1.100 372 I CA 1.502 62.635 61.300 -0.279 0.000 1.374 372 I CB -0.334 37.374 38.000 -0.486 0.000 1.057 372 I HN 0.239 nan 8.210 nan 0.000 0.413 373 R N 1.224 121.403 120.500 -0.536 0.000 2.073 373 R HA -0.239 4.085 4.340 -0.027 0.000 0.234 373 R C 2.253 178.500 176.300 -0.088 0.000 1.134 373 R CA 1.943 57.861 56.100 -0.304 0.000 0.952 373 R CB -0.238 29.823 30.300 -0.398 0.000 0.850 373 R HN 0.365 nan 8.270 nan 0.000 0.433 374 E N 0.470 120.609 120.200 -0.102 0.000 2.085 374 E HA -0.217 4.117 4.350 -0.027 0.000 0.194 374 E C 1.989 178.596 176.600 0.011 0.000 0.994 374 E CA 1.661 58.043 56.400 -0.030 0.000 0.801 374 E CB -0.142 29.537 29.700 -0.035 0.000 0.743 374 E HN 0.463 nan 8.360 nan 0.000 0.453 375 I N 0.415 120.991 120.570 0.011 0.000 2.208 375 I HA -0.296 3.858 4.170 -0.027 0.000 0.245 375 I C 2.277 178.435 176.117 0.068 0.000 1.097 375 I CA 0.702 62.030 61.300 0.047 0.000 1.363 375 I CB -0.168 37.861 38.000 0.048 0.000 1.051 375 I HN 0.217 nan 8.210 nan 0.000 0.413 376 L N 0.427 121.701 121.223 0.086 0.000 2.046 376 L HA -0.216 4.108 4.340 -0.027 0.000 0.208 376 L C 2.439 179.361 176.870 0.087 0.000 1.077 376 L CA 1.801 56.698 54.840 0.094 0.000 0.747 376 L CB -0.673 41.472 42.059 0.143 0.000 0.896 376 L HN 0.218 nan 8.230 nan 0.000 0.432 377 E N -0.960 119.291 120.200 0.086 0.000 2.077 377 E HA -0.266 4.068 4.350 -0.027 0.000 0.193 377 E C 2.150 178.809 176.600 0.098 0.000 0.989 377 E CA 1.237 57.695 56.400 0.096 0.000 0.800 377 E CB -0.173 29.573 29.700 0.076 0.000 0.746 377 E HN 0.605 nan 8.360 nan 0.000 0.452 378 Q N 0.179 120.030 119.800 0.085 0.000 2.224 378 Q HA -0.097 4.227 4.340 -0.027 0.000 0.203 378 Q C 2.165 178.238 176.000 0.121 0.000 0.970 378 Q CA 0.850 56.709 55.803 0.094 0.000 0.865 378 Q CB 0.040 28.829 28.738 0.086 0.000 0.922 378 Q HN 0.357 nan 8.270 nan 0.000 0.445 379 I N -0.322 120.316 120.570 0.114 0.000 2.277 379 I HA -0.099 4.055 4.170 -0.027 0.000 0.243 379 I C 2.258 178.471 176.117 0.159 0.000 1.094 379 I CA 1.022 62.392 61.300 0.118 0.000 1.393 379 I CB -0.361 37.685 38.000 0.077 0.000 1.078 379 I HN 0.224 nan 8.210 nan 0.000 0.417 380 G N 0.223 109.130 108.800 0.177 0.000 2.403 380 G HA2 0.124 4.068 3.960 -0.027 0.000 0.216 380 G HA3 0.124 4.068 3.960 -0.027 0.000 0.216 380 G C 1.121 176.196 174.900 0.292 0.000 1.154 380 G CA 0.757 46.058 45.100 0.335 0.000 0.784 380 G HN 0.577 nan 8.290 nan 0.000 0.538 381 A N 0.033 122.965 122.820 0.187 0.000 5.483 381 A HA -0.301 4.003 4.320 -0.027 0.000 0.309 381 A C 2.317 179.974 177.584 0.120 0.000 1.898 381 A CA 3.257 55.371 52.037 0.129 0.000 0.716 381 A CB -1.832 17.227 19.000 0.098 0.000 1.309 381 A HN 1.628 nan 8.150 nan 0.000 0.380 382 S N -0.037 115.702 115.700 0.066 0.000 2.469 382 S HA 0.146 4.600 4.470 -0.027 0.000 0.238 382 S C 1.976 176.572 174.600 -0.006 0.000 0.998 382 S CA 1.805 60.022 58.200 0.028 0.000 0.957 382 S CB -1.124 62.073 63.200 -0.005 0.000 0.764 382 S HN 2.217 nan 8.310 nan 0.000 0.514 383 G N 1.560 110.346 108.800 -0.023 0.000 2.471 383 G HA2 0.022 3.966 3.960 -0.027 0.000 0.219 383 G HA3 0.022 3.966 3.960 -0.027 0.000 0.219 383 G C 1.279 176.190 174.900 0.018 0.000 1.125 383 G CA 0.558 45.493 45.100 -0.274 0.000 0.775 383 G HN 0.559 nan 8.290 nan 0.000 0.548 384 L N 0.189 121.575 121.223 0.272 0.000 2.478 384 L HA 0.106 4.430 4.340 -0.027 0.000 0.223 384 L C 1.941 178.915 176.870 0.173 0.000 1.140 384 L CA 0.366 55.413 54.840 0.346 0.000 0.842 384 L CB 0.017 42.277 42.059 0.335 0.000 0.953 384 L HN 0.390 nan 8.230 nan 0.000 0.452 385 I N -6.122 114.482 120.570 0.056 0.000 4.154 385 I HA 0.138 4.292 4.170 -0.027 0.000 0.334 385 I C 0.555 176.609 176.117 -0.104 0.000 1.371 385 I CA 0.128 61.404 61.300 -0.040 0.000 1.110 385 I CB -0.083 37.928 38.000 0.019 0.000 1.085 385 I HN -0.237 nan 8.210 nan 0.000 0.398 386 T N 4.145 118.640 114.554 -0.099 0.000 3.579 386 T HA 0.493 4.827 4.350 -0.027 0.000 0.328 386 T C 0.139 174.765 174.700 -0.125 0.000 1.481 386 T CA 0.055 62.086 62.100 -0.116 0.000 1.144 386 T CB -0.460 68.332 68.868 -0.128 0.000 1.205 386 T HN 0.161 nan 8.240 nan 0.000 0.812 387 L N 4.708 125.833 121.223 -0.163 0.000 2.506 387 L HA 0.339 4.663 4.340 -0.027 0.000 0.247 387 L C -1.809 174.988 176.870 -0.122 0.000 1.141 387 L CA -1.867 52.867 54.840 -0.176 0.000 0.973 387 L CB 0.224 42.044 42.059 -0.398 0.000 1.319 387 L HN 0.244 nan 8.230 nan 0.000 0.455 388 P HA 0.079 nan 4.420 nan 0.000 0.272 388 P C -0.108 177.233 177.300 0.069 0.000 1.240 388 P CA -0.157 62.906 63.100 -0.062 0.000 0.791 388 P CB 1.420 33.010 31.700 -0.183 0.000 0.978 389 S N -0.788 114.943 115.700 0.052 0.000 2.672 389 S HA 0.097 4.551 4.470 -0.027 0.000 0.276 389 S C 1.424 176.131 174.600 0.178 0.000 1.207 389 S CA -0.309 57.982 58.200 0.151 0.000 1.002 389 S CB 0.415 63.656 63.200 0.069 0.000 0.998 389 S HN 0.504 nan 8.310 nan 0.000 0.542 390 E N 1.887 122.150 120.200 0.105 0.000 2.209 390 E HA -0.171 4.163 4.350 -0.027 0.000 0.196 390 E C 1.492 178.064 176.600 -0.047 0.000 0.993 390 E CA 1.162 57.414 56.400 -0.246 0.000 0.819 390 E CB -0.173 29.282 29.700 -0.409 0.000 0.745 390 E HN 0.599 nan 8.360 nan 0.000 0.477 391 K N 0.625 121.026 120.400 0.001 0.000 2.148 391 K HA -0.113 4.191 4.320 -0.027 0.000 0.204 391 K C 1.609 178.203 176.600 -0.010 0.000 1.050 391 K CA 1.406 57.693 56.287 0.000 0.000 0.942 391 K CB -0.005 32.502 32.500 0.012 0.000 0.724 391 K HN 0.243 nan 8.250 nan 0.000 0.446 392 D N 0.189 120.567 120.400 -0.036 0.000 2.149 392 D HA -0.099 4.525 4.640 -0.027 0.000 0.201 392 D C 1.728 177.945 176.300 -0.137 0.000 0.972 392 D CA 1.050 54.984 54.000 -0.110 0.000 0.835 392 D CB -0.057 40.626 40.800 -0.195 0.000 0.966 392 D HN 0.093 nan 8.370 nan 0.000 0.476 393 F N 1.506 121.416 119.950 -0.067 0.000 2.234 393 F HA -0.034 4.477 4.527 -0.027 0.000 0.299 393 F C 2.267 178.017 175.800 -0.082 0.000 1.087 393 F CA 0.945 58.895 58.000 -0.082 0.000 1.340 393 F CB -0.013 38.889 39.000 -0.163 0.000 1.031 393 F HN -0.179 nan 8.300 nan 0.000 0.500 394 K N -0.369 120.080 120.400 0.081 0.000 2.418 394 K HA 0.135 4.439 4.320 -0.027 0.000 0.195 394 K C 1.341 177.949 176.600 0.014 0.000 1.035 394 K CA 0.325 56.628 56.287 0.026 0.000 1.003 394 K CB -0.151 32.346 32.500 -0.005 0.000 0.793 394 K HN 0.231 nan 8.250 nan 0.000 0.494 395 G N 1.265 110.071 108.800 0.009 0.000 2.532 395 G HA2 0.129 4.073 3.960 -0.027 0.000 0.291 395 G HA3 0.129 4.073 3.960 -0.027 0.000 0.291 395 G C -1.933 172.976 174.900 0.015 0.000 1.349 395 G CA -1.085 44.018 45.100 0.005 0.000 1.038 395 G HN -0.186 nan 8.290 nan 0.000 0.518 396 P HA -0.066 nan 4.420 nan 0.000 0.216 396 P C 1.597 178.949 177.300 0.086 0.000 1.150 396 P CA 0.950 64.077 63.100 0.044 0.000 0.843 396 P CB 0.103 31.832 31.700 0.049 0.000 0.787 397 L N -2.094 119.191 121.223 0.103 0.000 2.591 397 L HA 0.161 4.485 4.340 -0.027 0.000 0.228 397 L C 2.369 179.312 176.870 0.121 0.000 1.133 397 L CA 0.336 55.305 54.840 0.215 0.000 0.880 397 L CB -1.095 41.055 42.059 0.152 0.000 1.033 397 L HN 0.047 nan 8.230 nan 0.000 0.450 398 G N 2.018 110.839 108.800 0.035 0.000 2.574 398 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.220 398 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.220 398 G C -0.643 174.280 174.900 0.037 0.000 1.173 398 G CA 0.900 46.021 45.100 0.036 0.000 0.772 398 G HN 0.317 nan 8.290 nan 0.000 0.585 399 P HA -0.078 nan 4.420 nan 0.000 0.215 399 P C 1.435 178.601 177.300 -0.224 0.000 1.153 399 P CA 0.876 63.868 63.100 -0.180 0.000 0.853 399 P CB -0.146 31.359 31.700 -0.325 0.000 0.788 400 F N -1.129 118.784 119.950 -0.061 0.000 2.146 400 F HA -0.099 4.411 4.527 -0.027 0.000 0.298 400 F C 2.260 178.000 175.800 -0.100 0.000 1.096 400 F CA 1.155 59.095 58.000 -0.100 0.000 1.275 400 F CB -1.398 37.667 39.000 0.109 0.000 1.008 400 F HN -0.192 nan 8.300 nan 0.000 0.480 401 L N -0.318 120.997 121.223 0.153 0.000 2.083 401 L HA -0.196 4.128 4.340 -0.027 0.000 0.209 401 L C 2.183 179.146 176.870 0.155 0.000 1.083 401 L CA 1.370 56.248 54.840 0.065 0.000 0.752 401 L CB -0.718 41.144 42.059 -0.328 0.000 0.899 401 L HN 0.194 nan 8.230 nan 0.000 0.433 402 E N 0.008 120.305 120.200 0.162 0.000 2.265 402 E HA -0.240 4.094 4.350 -0.027 0.000 0.196 402 E C 1.993 178.599 176.600 0.010 0.000 0.996 402 E CA 0.849 57.342 56.400 0.154 0.000 0.832 402 E CB 0.097 29.849 29.700 0.086 0.000 0.756 402 E HN 0.413 nan 8.360 nan 0.000 0.491 403 K N 0.198 120.515 120.400 -0.138 0.000 2.141 403 K HA -0.021 4.283 4.320 -0.027 0.000 0.202 403 K C 1.549 178.022 176.600 -0.212 0.000 1.045 403 K CA 0.481 56.599 56.287 -0.283 0.000 0.971 403 K CB 0.107 32.255 32.500 -0.586 0.000 0.795 403 K HN -0.046 nan 8.250 nan 0.000 0.459 404 F N 1.106 121.104 119.950 0.081 0.000 2.456 404 F HA 0.104 4.615 4.527 -0.027 0.000 0.298 404 F C 1.481 177.300 175.800 0.033 0.000 1.104 404 F CA 0.574 58.603 58.000 0.049 0.000 1.435 404 F CB 0.082 39.102 39.000 0.034 0.000 1.078 404 F HN -0.031 nan 8.300 nan 0.000 0.546 405 L N 0.309 121.652 121.223 0.200 0.000 2.910 405 L HA 0.171 4.495 4.340 -0.027 0.000 0.252 405 L C 0.750 177.697 176.870 0.129 0.000 1.195 405 L CA -0.277 54.651 54.840 0.147 0.000 1.003 405 L CB -0.436 41.728 42.059 0.175 0.000 1.328 405 L HN 0.137 nan 8.230 nan 0.000 0.540 406 Q N -0.236 119.628 119.800 0.106 0.000 2.443 406 Q HA 0.481 4.805 4.340 -0.027 0.000 0.232 406 Q C 0.185 176.228 176.000 0.072 0.000 1.026 406 Q CA -0.127 55.724 55.803 0.081 0.000 0.924 406 Q CB 1.234 30.002 28.738 0.050 0.000 1.256 406 Q HN 0.064 nan 8.270 nan 0.000 0.519 407 G N -0.401 108.442 108.800 0.071 0.000 3.107 407 G HA2 0.570 4.514 3.960 -0.027 0.000 0.232 407 G HA3 0.570 4.514 3.960 -0.027 0.000 0.232 407 G C -1.230 173.707 174.900 0.062 0.000 1.339 407 G CA -0.756 44.390 45.100 0.076 0.000 1.033 407 G HN 0.841 nan 8.290 nan 0.000 0.567 408 A N -0.916 121.943 122.820 0.065 0.000 2.410 408 A HA 0.585 4.889 4.320 -0.027 0.000 0.292 408 A C 1.229 178.837 177.584 0.040 0.000 1.232 408 A CA 0.969 53.035 52.037 0.048 0.000 0.893 408 A CB -0.839 18.189 19.000 0.046 0.000 1.131 408 A HN 2.535 nan 8.150 nan 0.000 0.530 409 A N 1.371 124.210 122.820 0.031 0.000 2.822 409 A HA -0.095 4.209 4.320 -0.027 0.000 0.287 409 A C -0.078 177.523 177.584 0.028 0.000 1.479 409 A CA 1.319 53.370 52.037 0.023 0.000 0.779 409 A CB -2.191 16.820 19.000 0.017 0.000 1.022 409 A HN 1.981 nan 8.150 nan 0.000 0.532 410 L N -0.790 120.455 121.223 0.037 0.000 2.438 410 L HA 0.658 4.982 4.340 -0.027 0.000 0.270 410 L C -0.061 176.834 176.870 0.041 0.000 0.972 410 L CA -0.368 54.497 54.840 0.043 0.000 0.831 410 L CB 1.675 43.773 42.059 0.066 0.000 1.273 410 L HN 0.345 nan 8.230 nan 0.000 0.405 411 E N 2.190 122.406 120.200 0.026 0.000 2.398 411 E HA 0.298 4.632 4.350 -0.027 0.000 0.263 411 E C 0.910 177.528 176.600 0.031 0.000 1.046 411 E CA 0.671 57.081 56.400 0.015 0.000 0.908 411 E CB 1.385 31.078 29.700 -0.012 0.000 0.963 411 E HN 0.806 nan 8.360 nan 0.000 0.431 412 A N 4.128 126.976 122.820 0.047 0.000 1.908 412 A HA -0.259 4.045 4.320 -0.027 0.000 0.218 412 A C 1.726 179.320 177.584 0.017 0.000 1.181 412 A CA 1.763 53.872 52.037 0.121 0.000 0.627 412 A CB -0.266 18.895 19.000 0.269 0.000 0.818 412 A HN 0.632 nan 8.150 nan 0.000 0.445 413 K N -0.672 119.568 120.400 -0.266 0.000 2.057 413 K HA -0.163 4.141 4.320 -0.027 0.000 0.207 413 K C 2.007 178.599 176.600 -0.014 0.000 1.049 413 K CA 1.698 57.723 56.287 -0.436 0.000 0.931 413 K CB -0.165 32.033 32.500 -0.504 0.000 0.714 413 K HN 0.508 nan 8.250 nan 0.000 0.440 414 E N 0.379 120.577 120.200 -0.002 0.000 2.072 414 E HA -0.141 4.193 4.350 -0.027 0.000 0.191 414 E C 1.944 178.591 176.600 0.078 0.000 0.985 414 E CA 0.798 57.223 56.400 0.041 0.000 0.801 414 E CB 0.023 29.738 29.700 0.025 0.000 0.750 414 E HN 0.105 nan 8.360 nan 0.000 0.452 415 R N 0.816 121.385 120.500 0.114 0.000 2.070 415 R HA -0.111 4.213 4.340 -0.027 0.000 0.233 415 R C 2.025 178.485 176.300 0.266 0.000 1.137 415 R CA 1.462 57.685 56.100 0.205 0.000 0.945 415 R CB -0.674 29.730 30.300 0.175 0.000 0.845 415 R HN 0.172 nan 8.270 nan 0.000 0.430 416 V N 1.595 121.642 119.914 0.222 0.000 2.515 416 V HA -0.183 3.921 4.120 -0.027 0.000 0.250 416 V C 2.661 178.723 176.094 -0.053 0.000 1.058 416 V CA 1.669 64.097 62.300 0.213 0.000 1.064 416 V CB -0.874 31.240 31.823 0.486 0.000 0.675 416 V HN 0.487 nan 8.190 nan 0.000 0.461 417 A N -0.022 122.690 122.820 -0.180 0.000 1.902 417 A HA -0.200 4.104 4.320 -0.027 0.000 0.217 417 A C 2.160 179.616 177.584 -0.214 0.000 1.181 417 A CA 2.121 53.874 52.037 -0.474 0.000 0.623 417 A CB -0.513 18.365 19.000 -0.203 0.000 0.818 417 A HN 0.463 nan 8.150 nan 0.000 0.443 418 L N -1.711 119.480 121.223 -0.053 0.000 2.027 418 L HA 0.006 4.330 4.340 -0.027 0.000 0.206 418 L C 2.125 178.942 176.870 -0.088 0.000 1.074 418 L CA 1.920 56.721 54.840 -0.065 0.000 0.745 418 L CB -0.752 41.285 42.059 -0.036 0.000 0.898 418 L HN 0.318 nan 8.230 nan 0.000 0.433 419 F N -0.332 119.595 119.950 -0.038 0.000 2.293 419 F HA -0.066 4.444 4.527 -0.027 0.000 0.300 419 F C 2.536 178.352 175.800 0.028 0.000 1.086 419 F CA 0.842 58.846 58.000 0.007 0.000 1.375 419 F CB -0.357 38.654 39.000 0.017 0.000 1.045 419 F HN 0.013 nan 8.300 nan 0.000 0.516 420 R N -0.173 120.379 120.500 0.086 0.000 2.092 420 R HA -0.127 4.197 4.340 -0.027 0.000 0.231 420 R C 2.192 178.582 176.300 0.150 0.000 1.119 420 R CA 0.928 57.059 56.100 0.052 0.000 0.970 420 R CB -1.051 29.113 30.300 -0.228 0.000 0.864 420 R HN 0.300 nan 8.270 nan 0.000 0.440 421 L N 0.697 121.921 121.223 0.003 0.000 2.027 421 L HA -0.012 4.312 4.340 -0.027 0.000 0.206 421 L C 2.212 179.068 176.870 -0.023 0.000 1.074 421 L CA 2.022 56.845 54.840 -0.028 0.000 0.745 421 L CB -0.825 41.174 42.059 -0.098 0.000 0.898 421 L HN 0.094 nan 8.230 nan 0.000 0.433 422 A N -1.047 121.741 122.820 -0.053 0.000 1.940 422 A HA -0.288 4.016 4.320 -0.027 0.000 0.219 422 A C 2.160 179.785 177.584 0.068 0.000 1.176 422 A CA 1.808 53.797 52.037 -0.080 0.000 0.631 422 A CB -1.528 17.362 19.000 -0.183 0.000 0.814 422 A HN 0.780 nan 8.150 nan 0.000 0.446 423 W N 0.901 122.197 121.300 -0.008 0.000 2.381 423 W HA -0.145 4.499 4.660 -0.026 0.000 0.301 423 W C 1.368 177.932 176.519 0.076 0.000 1.205 423 W CA 1.689 59.065 57.345 0.052 0.000 1.285 423 W CB -0.176 29.323 29.460 0.066 0.000 1.133 423 W HN 0.359 nan 8.180 nan 0.000 0.521 424 D N -0.137 120.251 120.400 -0.021 0.000 2.264 424 D HA -0.155 4.469 4.640 -0.027 0.000 0.208 424 D C 2.023 178.308 176.300 -0.024 0.000 0.966 424 D CA 1.320 55.189 54.000 -0.218 0.000 0.864 424 D CB -0.314 40.484 40.800 -0.002 0.000 0.933 424 D HN 0.239 nan 8.370 nan 0.000 0.499 425 M N -1.179 118.408 119.600 -0.022 0.000 2.558 425 M HA 0.010 4.474 4.480 -0.027 0.000 0.255 425 M C 1.472 177.827 176.300 0.091 0.000 1.113 425 M CA 1.054 56.365 55.300 0.018 0.000 1.097 425 M CB 0.494 32.953 32.600 -0.235 0.000 1.426 425 M HN 0.075 nan 8.290 nan 0.000 0.488 426 T N -4.093 110.462 114.554 0.002 0.000 3.254 426 T HA 0.254 4.588 4.350 -0.027 0.000 0.267 426 T C 1.260 175.928 174.700 -0.055 0.000 0.946 426 T CA -0.216 61.906 62.100 0.038 0.000 0.991 426 T CB -0.019 68.905 68.868 0.093 0.000 1.205 426 T HN 0.254 nan 8.240 nan 0.000 0.494 427 L N 2.465 123.570 121.223 -0.197 0.000 2.701 427 L HA 0.420 4.744 4.340 -0.027 0.000 0.238 427 L C 1.234 177.865 176.870 -0.398 0.000 1.106 427 L CA -0.157 54.568 54.840 -0.192 0.000 0.898 427 L CB 0.299 42.397 42.059 0.064 0.000 1.188 427 L HN 0.335 nan 8.230 nan 0.000 0.508 428 S N -0.197 114.952 115.700 -0.918 0.000 2.608 428 S HA 0.205 4.659 4.470 -0.027 0.000 0.261 428 S C 1.481 175.934 174.600 -0.246 0.000 1.314 428 S CA -0.016 57.694 58.200 -0.817 0.000 0.992 428 S CB 1.167 63.618 63.200 -1.249 0.000 0.935 428 S HN 0.186 nan 8.310 nan 0.000 0.564 429 G N 0.167 108.925 108.800 -0.070 0.000 2.442 429 G HA2 -0.189 3.755 3.960 -0.027 0.000 0.219 429 G HA3 -0.189 3.755 3.960 -0.027 0.000 0.219 429 G C 1.020 175.915 174.900 -0.008 0.000 1.141 429 G CA 0.869 45.969 45.100 0.000 0.000 0.763 429 G HN 0.725 nan 8.290 nan 0.000 0.554 430 F N 2.275 122.146 119.950 -0.132 0.000 2.075 430 F HA 0.037 4.549 4.527 -0.024 0.000 0.297 430 F C 2.565 178.302 175.800 -0.106 0.000 1.113 430 F CA 1.855 59.786 58.000 -0.115 0.000 1.218 430 F CB -0.536 38.386 39.000 -0.130 0.000 0.984 430 F HN 0.102 nan 8.300 nan 0.000 0.472 431 G N -0.233 108.492 108.800 -0.125 0.000 2.421 431 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.216 431 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.216 431 G C 1.813 176.638 174.900 -0.125 0.000 1.171 431 G CA 0.877 45.884 45.100 -0.156 0.000 0.775 431 G HN 0.642 nan 8.290 nan 0.000 0.543 432 A N 0.719 123.479 122.820 -0.099 0.000 1.933 432 A HA -0.046 4.258 4.320 -0.027 0.000 0.218 432 A C 2.316 179.884 177.584 -0.028 0.000 1.175 432 A CA 1.888 53.906 52.037 -0.032 0.000 0.628 432 A CB -0.477 18.513 19.000 -0.016 0.000 0.814 432 A HN 0.388 nan 8.150 nan 0.000 0.444 433 R N -0.764 119.681 120.500 -0.092 0.000 2.105 433 R HA -0.178 4.146 4.340 -0.027 0.000 0.239 433 R C 2.059 178.317 176.300 -0.070 0.000 1.135 433 R CA 1.584 57.638 56.100 -0.077 0.000 0.967 433 R CB -0.287 29.933 30.300 -0.133 0.000 0.861 433 R HN 0.502 nan 8.270 nan 0.000 0.442 434 Q N 0.594 120.286 119.800 -0.179 0.000 2.135 434 Q HA -0.230 4.094 4.340 -0.027 0.000 0.204 434 Q C 1.813 177.836 176.000 0.039 0.000 0.981 434 Q CA 1.705 57.432 55.803 -0.127 0.000 0.856 434 Q CB -0.166 28.487 28.738 -0.141 0.000 0.902 434 Q HN 0.582 nan 8.270 nan 0.000 0.425 435 E N 0.251 120.547 120.200 0.161 0.000 2.047 435 E HA -0.176 4.158 4.350 -0.027 0.000 0.191 435 E C 2.056 178.736 176.600 0.133 0.000 0.987 435 E CA 0.627 57.177 56.400 0.250 0.000 0.799 435 E CB -0.010 29.810 29.700 0.200 0.000 0.752 435 E HN 0.184 nan 8.360 nan 0.000 0.449 436 L N 0.562 121.863 121.223 0.130 0.000 2.083 436 L HA -0.192 4.132 4.340 -0.027 0.000 0.209 436 L C 2.290 179.284 176.870 0.206 0.000 1.083 436 L CA 1.762 56.708 54.840 0.177 0.000 0.752 436 L CB -0.765 41.394 42.059 0.166 0.000 0.899 436 L HN 0.268 nan 8.230 nan 0.000 0.433 437 Y N 0.378 120.706 120.300 0.047 0.000 2.128 437 Y HA -0.251 4.283 4.550 -0.027 0.000 0.284 437 Y C 2.430 178.411 175.900 0.134 0.000 1.154 437 Y CA 2.116 60.251 58.100 0.057 0.000 1.149 437 Y CB -0.102 38.308 38.460 -0.085 0.000 0.976 437 Y HN 0.259 nan 8.280 nan 0.000 0.505 438 E N 0.385 120.594 120.200 0.014 0.000 2.153 438 E HA -0.188 4.146 4.350 -0.027 0.000 0.194 438 E C 2.257 178.811 176.600 -0.077 0.000 0.988 438 E CA 1.263 57.639 56.400 -0.040 0.000 0.811 438 E CB -0.316 29.166 29.700 -0.363 0.000 0.746 438 E HN 0.575 nan 8.360 nan 0.000 0.466 439 R N -0.910 119.513 120.500 -0.129 0.000 2.115 439 R HA -0.042 4.282 4.340 -0.027 0.000 0.230 439 R C 1.411 177.371 176.300 -0.568 0.000 1.111 439 R CA 1.053 56.935 56.100 -0.363 0.000 0.976 439 R CB -0.016 30.013 30.300 -0.453 0.000 0.870 439 R HN 0.138 nan 8.270 nan 0.000 0.445 440 F N -1.847 118.024 119.950 -0.132 0.000 2.831 440 F HA 0.108 4.624 4.527 -0.019 0.000 0.334 440 F C 1.376 177.038 175.800 -0.230 0.000 1.071 440 F CA -0.990 56.916 58.000 -0.156 0.000 1.172 440 F CB -0.081 38.870 39.000 -0.082 0.000 1.054 440 F HN -0.102 nan 8.300 nan 0.000 0.572 441 F N -0.336 119.469 119.950 -0.242 0.000 2.115 441 F HA -0.250 4.260 4.527 -0.028 0.000 0.300 441 F C 1.782 177.507 175.800 -0.126 0.000 1.092 441 F CA 1.623 59.395 58.000 -0.380 0.000 1.245 441 F CB -1.466 36.881 39.000 -1.088 0.000 0.995 441 F HN 0.020 nan 8.300 nan 0.000 0.481 442 F N 1.007 120.237 119.950 -1.200 0.000 2.797 442 F HA 0.396 4.906 4.527 -0.028 0.000 0.302 442 F C 1.150 176.766 175.800 -0.307 0.000 1.130 442 F CA 0.341 57.910 58.000 -0.718 0.000 1.387 442 F CB 0.031 38.478 39.000 -0.921 0.000 1.107 442 F HN 0.374 nan 8.300 nan 0.000 0.577 443 G N 0.371 109.167 108.800 -0.006 0.000 2.351 443 G HA2 -0.085 3.859 3.960 -0.027 0.000 0.353 443 G HA3 -0.085 3.859 3.960 -0.027 0.000 0.353 443 G C -1.993 172.976 174.900 0.116 0.000 1.358 443 G CA -0.982 44.154 45.100 0.058 0.000 0.995 443 G HN -0.060 nan 8.290 nan 0.000 0.611 444 D N 0.717 121.217 120.400 0.167 0.000 2.358 444 D HA 0.454 5.078 4.640 -0.027 0.000 0.258 444 D C -0.717 175.625 176.300 0.070 0.000 1.223 444 D CA -1.801 52.344 54.000 0.242 0.000 0.886 444 D CB 1.472 42.393 40.800 0.201 0.000 1.120 444 D HN 0.010 nan 8.370 nan 0.000 0.482 445 P HA -0.201 nan 4.420 nan 0.000 0.217 445 P C 1.533 178.820 177.300 -0.022 0.000 1.151 445 P CA 0.676 63.733 63.100 -0.072 0.000 0.849 445 P CB 0.265 31.813 31.700 -0.253 0.000 0.787 446 V N -0.307 119.584 119.914 -0.038 0.000 2.287 446 V HA -0.270 3.834 4.120 -0.027 0.000 0.248 446 V C 2.372 178.492 176.094 0.044 0.000 1.053 446 V CA 1.997 64.283 62.300 -0.023 0.000 1.027 446 V CB -0.910 30.908 31.823 -0.008 0.000 0.646 446 V HN 0.095 nan 8.190 nan 0.000 0.447 447 R N -1.312 119.221 120.500 0.054 0.000 2.200 447 R HA 0.114 4.438 4.340 -0.027 0.000 0.208 447 R C 2.260 178.597 176.300 0.061 0.000 1.033 447 R CA 0.789 56.923 56.100 0.057 0.000 1.000 447 R CB -0.190 30.139 30.300 0.047 0.000 0.906 447 R HN 0.461 nan 8.270 nan 0.000 0.462 448 M N -0.939 118.703 119.600 0.069 0.000 2.132 448 M HA -0.145 4.320 4.480 -0.027 0.000 0.263 448 M C 1.333 177.659 176.300 0.043 0.000 1.065 448 M CA 1.612 56.926 55.300 0.023 0.000 1.122 448 M CB -0.104 32.493 32.600 -0.005 0.000 1.365 448 M HN 0.100 nan 8.290 nan 0.000 0.411 449 Y N 0.651 120.910 120.300 -0.069 0.000 2.242 449 Y HA -0.181 4.358 4.550 -0.019 0.000 0.291 449 Y C 2.475 178.377 175.900 0.003 0.000 1.137 449 Y CA 1.327 59.396 58.100 -0.052 0.000 1.181 449 Y CB -0.513 37.908 38.460 -0.065 0.000 0.989 449 Y HN 0.285 nan 8.280 nan 0.000 0.527 450 Q N -1.152 118.740 119.800 0.153 0.000 2.119 450 Q HA -0.148 4.177 4.340 -0.027 0.000 0.201 450 Q C 2.119 178.204 176.000 0.141 0.000 0.972 450 Q CA 1.915 57.795 55.803 0.130 0.000 0.847 450 Q CB -0.239 28.548 28.738 0.082 0.000 0.903 450 Q HN 0.370 nan 8.270 nan 0.000 0.433 451 T N 1.328 115.928 114.554 0.076 0.000 2.777 451 T HA -0.133 4.201 4.350 -0.027 0.000 0.266 451 T C 1.700 176.414 174.700 0.024 0.000 1.040 451 T CA 0.955 63.081 62.100 0.044 0.000 1.141 451 T CB -0.237 68.632 68.868 0.003 0.000 0.868 451 T HN 0.137 nan 8.240 nan 0.000 0.444 452 L N 0.627 121.834 121.223 -0.028 0.000 2.046 452 L HA -0.063 4.261 4.340 -0.027 0.000 0.208 452 L C 2.114 178.983 176.870 -0.002 0.000 1.077 452 L CA 1.729 56.524 54.840 -0.074 0.000 0.747 452 L CB -0.993 40.920 42.059 -0.243 0.000 0.896 452 L HN 0.348 nan 8.230 nan 0.000 0.432 453 Y N 0.600 120.868 120.300 -0.053 0.000 2.128 453 Y HA -0.299 4.236 4.550 -0.026 0.000 0.284 453 Y C 2.255 178.183 175.900 0.047 0.000 1.154 453 Y CA 2.400 60.497 58.100 -0.005 0.000 1.149 453 Y CB -0.577 37.885 38.460 0.004 0.000 0.976 453 Y HN 0.407 nan 8.280 nan 0.000 0.505 454 N N -0.429 118.254 118.700 -0.028 0.000 2.188 454 N HA -0.134 4.591 4.740 -0.027 0.000 0.184 454 N C 1.777 177.231 175.510 -0.093 0.000 1.018 454 N CA 1.882 54.874 53.050 -0.097 0.000 0.858 454 N CB -0.162 38.370 38.487 0.075 0.000 0.989 454 N HN 0.439 nan 8.380 nan 0.000 0.426 455 V N -2.548 117.348 119.914 -0.030 0.000 3.052 455 V HA 0.082 4.186 4.120 -0.027 0.000 0.254 455 V C 0.535 176.633 176.094 0.007 0.000 1.100 455 V CA 0.206 62.499 62.300 -0.012 0.000 1.112 455 V CB -0.979 30.847 31.823 0.005 0.000 0.738 455 V HN 0.118 nan 8.190 nan 0.000 0.469 456 Y N 3.155 123.383 120.300 -0.120 0.000 2.497 456 Y HA 0.349 4.886 4.550 -0.022 0.000 0.334 456 Y C 0.687 176.543 175.900 -0.073 0.000 1.199 456 Y CA -0.362 57.687 58.100 -0.085 0.000 1.425 456 Y CB 0.416 38.825 38.460 -0.084 0.000 1.291 456 Y HN 0.335 nan 8.280 nan 0.000 0.562 457 N N 4.664 123.130 118.700 -0.390 0.000 2.415 457 N HA 0.073 4.797 4.740 -0.027 0.000 0.250 457 N C -0.272 175.196 175.510 -0.070 0.000 1.127 457 N CA 0.145 53.055 53.050 -0.232 0.000 0.945 457 N CB 0.390 38.713 38.487 -0.273 0.000 1.196 457 N HN 0.645 nan 8.380 nan 0.000 0.499 458 K N 1.790 122.240 120.400 0.083 0.000 2.393 458 K HA 0.093 4.397 4.320 -0.027 0.000 0.193 458 K C 0.903 177.576 176.600 0.122 0.000 1.026 458 K CA 0.002 56.458 56.287 0.282 0.000 1.064 458 K CB 0.567 33.190 32.500 0.206 0.000 0.833 458 K HN 0.408 nan 8.250 nan 0.000 0.521 459 E N 0.875 121.056 120.200 -0.032 0.000 2.085 459 E HA -0.151 4.183 4.350 -0.027 0.000 0.194 459 E C -0.960 175.542 176.600 -0.163 0.000 0.994 459 E CA 1.405 57.765 56.400 -0.067 0.000 0.801 459 E CB -1.447 28.213 29.700 -0.068 0.000 0.743 459 E HN 0.226 nan 8.360 nan 0.000 0.453 460 P HA -0.146 nan 4.420 nan 0.000 0.216 460 P C 1.122 178.149 177.300 -0.454 0.000 1.150 460 P CA 1.251 64.061 63.100 -0.483 0.000 0.837 460 P CB -0.209 31.061 31.700 -0.717 0.000 0.786 461 Y N -0.160 120.151 120.300 0.018 0.000 2.263 461 Y HA -0.037 4.499 4.550 -0.023 0.000 0.292 461 Y C 2.176 178.070 175.900 -0.011 0.000 1.130 461 Y CA 0.926 59.033 58.100 0.013 0.000 1.179 461 Y CB -1.189 37.289 38.460 0.030 0.000 0.998 461 Y HN -0.101 nan 8.280 nan 0.000 0.532 462 K N 0.500 120.945 120.400 0.075 0.000 2.097 462 K HA -0.149 4.155 4.320 -0.027 0.000 0.205 462 K C 1.849 178.420 176.600 -0.048 0.000 1.050 462 K CA 1.635 57.910 56.287 -0.021 0.000 0.938 462 K CB -0.167 32.346 32.500 0.021 0.000 0.718 462 K HN 0.408 nan 8.250 nan 0.000 0.442 463 E N 0.488 120.712 120.200 0.040 0.000 2.110 463 E HA -0.203 4.131 4.350 -0.027 0.000 0.193 463 E C 2.118 178.773 176.600 0.092 0.000 0.988 463 E CA 0.845 57.310 56.400 0.108 0.000 0.804 463 E CB -0.035 29.689 29.700 0.041 0.000 0.745 463 E HN 0.208 nan 8.360 nan 0.000 0.458 464 R N 0.736 121.265 120.500 0.048 0.000 2.092 464 R HA -0.133 4.191 4.340 -0.027 0.000 0.231 464 R C 2.109 178.474 176.300 0.108 0.000 1.119 464 R CA 0.976 57.122 56.100 0.077 0.000 0.970 464 R CB 0.035 30.375 30.300 0.067 0.000 0.864 464 R HN 0.104 nan 8.270 nan 0.000 0.440 465 I N 0.529 121.125 120.570 0.043 0.000 2.286 465 I HA -0.217 3.938 4.170 -0.027 0.000 0.245 465 I C 2.152 178.325 176.117 0.093 0.000 1.104 465 I CA 1.375 62.694 61.300 0.033 0.000 1.397 465 I CB -1.511 36.440 38.000 -0.082 0.000 1.072 465 I HN 0.276 nan 8.210 nan 0.000 0.417 466 H N 1.047 120.181 119.070 0.108 0.000 2.352 466 H HA -0.047 4.494 4.556 -0.025 0.000 0.299 466 H C 2.266 177.650 175.328 0.094 0.000 1.097 466 H CA 1.631 57.733 56.048 0.091 0.000 1.311 466 H CB -0.238 29.560 29.762 0.060 0.000 1.377 466 H HN 0.293 nan 8.280 nan 0.000 0.504 467 A N 0.546 123.499 122.820 0.221 0.000 1.902 467 A HA -0.174 4.130 4.320 -0.027 0.000 0.217 467 A C 2.334 180.001 177.584 0.139 0.000 1.181 467 A CA 1.239 53.364 52.037 0.147 0.000 0.623 467 A CB -1.033 18.040 19.000 0.122 0.000 0.818 467 A HN 0.337 nan 8.150 nan 0.000 0.443 468 F N 0.331 120.313 119.950 0.053 0.000 2.234 468 F HA -0.037 4.475 4.527 -0.024 0.000 0.299 468 F C 1.727 177.553 175.800 0.044 0.000 1.087 468 F CA 1.335 59.359 58.000 0.039 0.000 1.340 468 F CB -0.045 38.973 39.000 0.030 0.000 1.031 468 F HN 0.111 nan 8.300 nan 0.000 0.500 469 L N -0.168 121.180 121.223 0.208 0.000 2.552 469 L HA -0.098 4.226 4.340 -0.027 0.000 0.227 469 L C 2.126 179.034 176.870 0.064 0.000 1.146 469 L CA 0.204 55.130 54.840 0.144 0.000 0.858 469 L CB -0.551 41.625 42.059 0.195 0.000 0.969 469 L HN -0.051 nan 8.230 nan 0.000 0.451 470 K N 0.416 120.836 120.400 0.034 0.000 2.103 470 K HA -0.229 4.075 4.320 -0.027 0.000 0.207 470 K C 1.917 178.500 176.600 -0.027 0.000 1.048 470 K CA 1.264 57.559 56.287 0.014 0.000 0.930 470 K CB -0.077 32.424 32.500 0.002 0.000 0.716 470 K HN 0.167 nan 8.250 nan 0.000 0.444 471 E N 0.901 121.043 120.200 -0.096 0.000 2.153 471 E HA -0.069 4.265 4.350 -0.027 0.000 0.194 471 E C 1.817 178.362 176.600 -0.092 0.000 0.988 471 E CA 1.148 57.475 56.400 -0.122 0.000 0.811 471 E CB -0.011 29.559 29.700 -0.216 0.000 0.746 471 E HN 0.125 nan 8.360 nan 0.000 0.466 472 S N -0.043 115.623 115.700 -0.055 0.000 2.355 472 S HA -0.068 4.386 4.470 -0.027 0.000 0.222 472 S C 1.571 176.163 174.600 -0.013 0.000 1.031 472 S CA 0.819 59.005 58.200 -0.023 0.000 0.993 472 S CB -0.147 63.083 63.200 0.051 0.000 0.859 472 S HN 0.250 nan 8.310 nan 0.000 0.453 473 L N 1.724 122.991 121.223 0.073 0.000 2.376 473 L HA 0.092 4.416 4.340 -0.027 0.000 0.219 473 L C 2.147 179.087 176.870 0.117 0.000 1.133 473 L CA 1.245 56.199 54.840 0.190 0.000 0.816 473 L CB -1.087 41.082 42.059 0.183 0.000 0.933 473 L HN 0.336 nan 8.230 nan 0.000 0.449 474 K N 0.660 121.061 120.400 0.002 0.000 2.362 474 K HA -0.101 4.203 4.320 -0.027 0.000 0.200 474 K C 1.911 178.455 176.600 -0.092 0.000 1.046 474 K CA 0.871 57.144 56.287 -0.023 0.000 0.952 474 K CB 0.213 32.687 32.500 -0.043 0.000 0.753 474 K HN 0.312 nan 8.250 nan 0.000 0.466 475 V N -1.693 118.074 119.914 -0.246 0.000 2.913 475 V HA -0.108 3.996 4.120 -0.027 0.000 0.260 475 V C 1.373 177.220 176.094 -0.411 0.000 1.098 475 V CA 1.186 63.259 62.300 -0.380 0.000 1.121 475 V CB -0.838 30.652 31.823 -0.555 0.000 0.714 475 V HN 0.158 nan 8.190 nan 0.000 0.487 476 F N 0.435 120.384 119.950 -0.002 0.000 2.749 476 F HA 0.359 4.870 4.527 -0.027 0.000 0.300 476 F C 1.609 177.408 175.800 -0.002 0.000 1.103 476 F CA -0.317 57.683 58.000 -0.000 0.000 1.342 476 F CB 0.035 39.037 39.000 0.002 0.000 1.098 476 F HN 0.193 nan 8.300 nan 0.000 0.586 477 E N 0.000 120.270 120.200 0.117 0.000 2.725 477 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 477 E CA 0.000 56.444 56.400 0.073 0.000 0.976 477 E CB 0.000 29.723 29.700 0.039 0.000 0.812 477 E HN 0.000 nan 8.360 nan 0.000 0.440