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 3bjf_1_D DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.018 176.000 0.030 0.000 1.003 14 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 14 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 15 T N 0.069 114.645 114.554 0.036 0.000 2.910 15 T HA 0.419 4.773 4.350 0.007 0.000 0.279 15 T C 0.434 175.166 174.700 0.053 0.000 0.989 15 T CA 0.222 62.344 62.100 0.038 0.000 0.968 15 T CB 0.874 69.760 68.868 0.031 0.000 1.135 15 T HN 0.753 nan 8.240 nan 0.000 0.562 16 Q N 0.249 120.081 119.800 0.052 0.000 2.411 16 Q HA -0.337 4.007 4.340 0.007 0.000 0.305 16 Q C -0.339 175.719 176.000 0.097 0.000 1.273 16 Q CA 0.801 56.645 55.803 0.070 0.000 0.895 16 Q CB -2.134 26.642 28.738 0.063 0.000 1.198 16 Q HN 0.746 nan 8.270 nan 0.000 0.470 17 Q N -1.915 117.936 119.800 0.085 0.000 2.435 17 Q HA -0.215 4.129 4.340 0.007 0.000 0.286 17 Q C 0.786 176.867 176.000 0.134 0.000 1.229 17 Q CA 1.545 57.405 55.803 0.095 0.000 0.884 17 Q CB -2.120 26.673 28.738 0.092 0.000 1.245 17 Q HN 0.776 nan 8.270 nan 0.000 0.488 18 L N -1.201 120.100 121.223 0.129 0.000 2.275 18 L HA -0.177 4.167 4.340 0.007 0.000 0.215 18 L C 2.265 179.233 176.870 0.163 0.000 1.119 18 L CA 1.450 56.374 54.840 0.140 0.000 0.790 18 L CB -0.361 41.763 42.059 0.109 0.000 0.919 18 L HN 0.343 nan 8.230 nan 0.000 0.443 19 H N 0.329 119.433 119.070 0.056 0.000 2.326 19 H HA -0.081 4.482 4.556 0.012 0.000 0.301 19 H C 2.156 177.519 175.328 0.060 0.000 1.081 19 H CA 1.455 57.529 56.048 0.043 0.000 1.334 19 H CB 0.085 29.855 29.762 0.013 0.000 1.385 19 H HN 0.221 nan 8.280 nan 0.000 0.504 20 A N 0.723 123.529 122.820 -0.024 0.000 2.019 20 A HA -0.024 4.300 4.320 0.007 0.000 0.219 20 A C 2.550 180.281 177.584 0.246 0.000 1.164 20 A CA 1.489 53.476 52.037 -0.084 0.000 0.644 20 A CB -1.171 17.667 19.000 -0.270 0.000 0.805 20 A HN 0.602 nan 8.150 nan 0.000 0.449 21 A N -0.407 122.573 122.820 0.265 0.000 2.019 21 A HA -0.047 4.277 4.320 0.007 0.000 0.219 21 A C 2.042 179.776 177.584 0.251 0.000 1.164 21 A CA 1.557 53.794 52.037 0.333 0.000 0.644 21 A CB -0.513 18.635 19.000 0.247 0.000 0.805 21 A HN 0.554 nan 8.150 nan 0.000 0.449 22 M N -0.072 119.612 119.600 0.141 0.000 2.561 22 M HA 0.212 4.696 4.480 0.007 0.000 0.238 22 M C 0.944 177.294 176.300 0.084 0.000 1.131 22 M CA 0.069 55.423 55.300 0.091 0.000 1.046 22 M CB -0.286 32.345 32.600 0.051 0.000 1.532 22 M HN 0.354 nan 8.290 nan 0.000 0.497 23 A N 1.178 124.063 122.820 0.107 0.000 2.498 23 A HA 0.029 4.353 4.320 0.007 0.000 0.239 23 A C 0.523 178.219 177.584 0.187 0.000 1.068 23 A CA -0.098 51.978 52.037 0.065 0.000 0.766 23 A CB 0.196 19.183 19.000 -0.022 0.000 1.003 23 A HN 0.296 nan 8.150 nan 0.000 0.497 24 D N 0.152 120.622 120.400 0.117 0.000 2.349 24 D HA 0.049 4.693 4.640 0.007 0.000 0.215 24 D C 0.731 177.143 176.300 0.188 0.000 1.016 24 D CA 1.529 55.617 54.000 0.145 0.000 0.870 24 D CB 0.153 40.999 40.800 0.077 0.000 0.917 24 D HN 0.733 nan 8.370 nan 0.000 0.524 25 T N -3.320 111.320 114.554 0.144 0.000 2.906 25 T HA 0.267 4.621 4.350 0.007 0.000 0.295 25 T C 0.557 175.248 174.700 -0.014 0.000 1.075 25 T CA -0.867 61.311 62.100 0.129 0.000 1.005 25 T CB 1.530 70.434 68.868 0.059 0.000 1.136 25 T HN -0.194 nan 8.240 nan 0.000 0.498 26 F N 1.293 121.172 119.950 -0.118 0.000 2.186 26 F HA 0.090 4.615 4.527 -0.004 0.000 0.299 26 F C 1.775 177.463 175.800 -0.187 0.000 1.090 26 F CA 0.858 58.657 58.000 -0.335 0.000 1.307 26 F CB -0.494 38.452 39.000 -0.091 0.000 1.019 26 F HN 0.535 nan 8.300 nan 0.000 0.489 27 L N 0.917 122.035 121.223 -0.175 0.000 1.989 27 L HA -0.192 4.152 4.340 0.007 0.000 0.211 27 L C 2.319 179.026 176.870 -0.271 0.000 1.071 27 L CA 2.400 57.098 54.840 -0.236 0.000 0.749 27 L CB -1.280 40.735 42.059 -0.074 0.000 0.890 27 L HN 0.227 nan 8.230 nan 0.000 0.431 28 E N -1.352 118.734 120.200 -0.190 0.000 2.150 28 E HA -0.281 4.073 4.350 0.007 0.000 0.193 28 E C 2.201 178.655 176.600 -0.243 0.000 0.985 28 E CA 1.505 57.802 56.400 -0.171 0.000 0.814 28 E CB -0.327 29.311 29.700 -0.104 0.000 0.752 28 E HN 0.735 nan 8.360 nan 0.000 0.466 29 H N -0.156 118.647 119.070 -0.444 0.000 2.290 29 H HA -0.092 4.471 4.556 0.012 0.000 0.298 29 H C 1.924 176.985 175.328 -0.444 0.000 1.087 29 H CA 2.559 58.300 56.048 -0.511 0.000 1.291 29 H CB -0.193 29.021 29.762 -0.912 0.000 1.369 29 H HN 0.167 nan 8.280 nan 0.000 0.492 30 M N -0.647 118.579 119.600 -0.623 0.000 2.065 30 M HA -0.242 4.242 4.480 0.007 0.000 0.259 30 M C 2.594 178.679 176.300 -0.359 0.000 1.069 30 M CA 1.774 56.749 55.300 -0.540 0.000 1.110 30 M CB -0.599 31.693 32.600 -0.514 0.000 1.328 30 M HN 0.411 nan 8.290 nan 0.000 0.405 31 C N 0.061 119.193 119.300 -0.280 0.000 2.401 31 C HA -0.151 4.313 4.460 0.007 0.000 0.286 31 C C 2.528 177.428 174.990 -0.151 0.000 1.332 31 C CA 0.937 59.848 59.018 -0.178 0.000 1.795 31 C CB -1.423 26.236 27.740 -0.135 0.000 1.922 31 C HN 0.454 nan 8.230 nan 0.000 0.520 32 R N -0.221 120.156 120.500 -0.205 0.000 2.300 32 R HA 0.217 4.561 4.340 0.007 0.000 0.199 32 R C 0.242 176.463 176.300 -0.132 0.000 0.920 32 R CA -0.103 55.919 56.100 -0.130 0.000 1.046 32 R CB -0.053 30.131 30.300 -0.193 0.000 0.984 32 R HN 0.487 nan 8.270 nan 0.000 0.493 33 L N 2.325 123.415 121.223 -0.222 0.000 2.559 33 L HA -0.042 4.302 4.340 0.007 0.000 0.274 33 L C -0.068 176.753 176.870 -0.083 0.000 1.205 33 L CA 0.415 55.151 54.840 -0.173 0.000 0.907 33 L CB 0.052 41.995 42.059 -0.193 0.000 1.153 33 L HN -0.049 nan 8.230 nan 0.000 0.490 34 D N 3.793 124.166 120.400 -0.044 0.000 2.471 34 D HA 0.206 4.850 4.640 0.007 0.000 0.245 34 D C 0.890 177.181 176.300 -0.015 0.000 1.116 34 D CA -0.569 53.419 54.000 -0.021 0.000 0.853 34 D CB 1.271 42.072 40.800 0.001 0.000 1.123 34 D HN 0.453 nan 8.370 nan 0.000 0.540 35 I N -0.114 120.445 120.570 -0.018 0.000 2.850 35 I HA -0.022 4.151 4.170 0.007 0.000 0.266 35 I C 0.264 176.376 176.117 -0.007 0.000 1.257 35 I CA 0.867 62.159 61.300 -0.012 0.000 1.465 35 I CB 0.176 38.167 38.000 -0.015 0.000 1.091 35 I HN 0.038 nan 8.210 nan 0.000 0.467 36 D N 1.137 121.533 120.400 -0.008 0.000 2.342 36 D HA 0.095 4.739 4.640 0.007 0.000 0.221 36 D C 0.492 176.792 176.300 -0.001 0.000 1.101 36 D CA 0.355 54.351 54.000 -0.006 0.000 0.837 36 D CB 0.550 41.344 40.800 -0.010 0.000 0.938 36 D HN 0.248 nan 8.370 nan 0.000 0.508 37 S N 1.791 117.494 115.700 0.005 0.000 2.488 37 S HA 0.389 4.863 4.470 0.007 0.000 0.310 37 S C -2.686 171.926 174.600 0.019 0.000 1.093 37 S CA -1.567 56.642 58.200 0.015 0.000 1.129 37 S CB 0.772 63.986 63.200 0.024 0.000 0.989 37 S HN -0.217 nan 8.310 nan 0.000 0.479 38 P HA 0.240 nan 4.420 nan 0.000 0.268 38 P C -2.416 174.900 177.300 0.026 0.000 1.204 38 P CA -1.060 62.052 63.100 0.019 0.000 0.768 38 P CB 0.235 31.945 31.700 0.015 0.000 0.842 39 P HA 0.186 nan 4.420 nan 0.000 0.277 39 P C 0.123 177.437 177.300 0.023 0.000 1.271 39 P CA -0.399 62.720 63.100 0.031 0.000 0.795 39 P CB 0.714 32.434 31.700 0.033 0.000 1.101 40 I N -2.486 118.093 120.570 0.015 0.000 3.378 40 I HA 0.134 4.308 4.170 0.007 0.000 0.284 40 I C 1.118 177.234 176.117 -0.001 0.000 1.157 40 I CA -0.341 60.960 61.300 0.002 0.000 1.193 40 I CB -0.649 37.334 38.000 -0.028 0.000 1.461 40 I HN 0.165 nan 8.210 nan 0.000 0.674 41 T N 1.692 116.249 114.554 0.006 0.000 2.812 41 T HA 0.092 4.446 4.350 0.007 0.000 0.264 41 T C 1.012 175.712 174.700 -0.001 0.000 1.042 41 T CA 1.006 63.130 62.100 0.040 0.000 1.140 41 T CB -0.274 68.669 68.868 0.125 0.000 0.870 41 T HN 0.737 nan 8.240 nan 0.000 0.445 42 A N 2.276 124.983 122.820 -0.189 0.000 2.488 42 A HA 0.423 4.747 4.320 0.007 0.000 0.249 42 A C 0.510 178.005 177.584 -0.147 0.000 1.083 42 A CA -0.213 51.597 52.037 -0.379 0.000 0.768 42 A CB 0.137 18.593 19.000 -0.906 0.000 1.017 42 A HN 0.250 nan 8.150 nan 0.000 0.496 43 R N 2.725 123.200 120.500 -0.043 0.000 2.310 43 R HA 0.206 4.550 4.340 0.007 0.000 0.324 43 R C -0.602 175.727 176.300 0.048 0.000 0.955 43 R CA -0.603 55.509 56.100 0.020 0.000 0.830 43 R CB 0.693 31.025 30.300 0.055 0.000 1.154 43 R HN 0.846 nan 8.270 nan 0.000 0.458 44 N N 1.219 119.945 118.700 0.043 0.000 2.376 44 N HA -0.018 4.726 4.740 0.007 0.000 0.177 44 N C -0.262 175.303 175.510 0.091 0.000 1.024 44 N CA 0.786 53.878 53.050 0.070 0.000 0.893 44 N CB 0.303 38.829 38.487 0.063 0.000 0.980 44 N HN 0.472 nan 8.380 nan 0.000 0.439 45 T N 0.730 115.327 114.554 0.073 0.000 2.794 45 T HA 0.391 4.745 4.350 0.007 0.000 0.296 45 T C 0.759 175.496 174.700 0.063 0.000 0.949 45 T CA -0.583 61.554 62.100 0.062 0.000 1.101 45 T CB 1.196 70.090 68.868 0.042 0.000 0.905 45 T HN 0.116 nan 8.240 nan 0.000 0.516 46 G N 2.554 111.394 108.800 0.067 0.000 2.441 46 G HA2 0.476 4.440 3.960 0.007 0.000 0.243 46 G HA3 0.476 4.440 3.960 0.007 0.000 0.243 46 G C -0.396 174.513 174.900 0.014 0.000 1.281 46 G CA -0.517 44.615 45.100 0.054 0.000 0.854 46 G HN 0.758 nan 8.290 nan 0.000 0.560 47 I N 1.806 122.367 120.570 -0.015 0.000 2.362 47 I HA 0.304 4.478 4.170 0.007 0.000 0.289 47 I C -0.244 175.862 176.117 -0.018 0.000 0.994 47 I CA -0.455 60.838 61.300 -0.013 0.000 1.158 47 I CB 1.738 39.731 38.000 -0.012 0.000 1.315 47 I HN 0.219 nan 8.210 nan 0.000 0.451 48 I N 5.919 126.498 120.570 0.014 0.000 2.339 48 I HA 0.348 4.522 4.170 0.007 0.000 0.290 48 I C -0.658 175.494 176.117 0.058 0.000 0.994 48 I CA -0.397 60.934 61.300 0.053 0.000 1.191 48 I CB 1.314 39.376 38.000 0.104 0.000 1.343 48 I HN 0.505 nan 8.210 nan 0.000 0.458 49 C N 3.905 123.239 119.300 0.057 0.000 2.351 49 C HA 0.431 4.895 4.460 0.007 0.000 0.326 49 C C 0.650 175.689 174.990 0.081 0.000 1.272 49 C CA -0.595 58.459 59.018 0.059 0.000 1.650 49 C CB 1.112 28.876 27.740 0.039 0.000 2.257 49 C HN 0.662 nan 8.230 nan 0.000 0.505 50 T N 5.111 119.719 114.554 0.090 0.000 2.761 50 T HA 0.309 4.663 4.350 0.007 0.000 0.296 50 T C 0.291 175.049 174.700 0.097 0.000 0.934 50 T CA -0.038 62.126 62.100 0.107 0.000 1.091 50 T CB -0.020 68.915 68.868 0.112 0.000 0.896 50 T HN 0.357 nan 8.240 nan 0.000 0.515 51 I N 3.279 123.913 120.570 0.106 0.000 2.396 51 I HA 0.637 4.811 4.170 0.007 0.000 0.292 51 I C 0.965 177.160 176.117 0.130 0.000 0.999 51 I CA -0.088 61.271 61.300 0.098 0.000 1.310 51 I CB 0.764 38.815 38.000 0.085 0.000 1.404 51 I HN 0.803 nan 8.210 nan 0.000 0.496 52 G N 6.052 114.919 108.800 0.112 0.000 2.753 52 G HA2 0.422 4.386 3.960 0.007 0.000 0.303 52 G HA3 0.422 4.386 3.960 0.007 0.000 0.303 52 G C -2.609 172.359 174.900 0.114 0.000 1.242 52 G CA -0.319 44.868 45.100 0.146 0.000 0.810 52 G HN 0.265 nan 8.290 nan 0.000 0.515 53 P HA -0.065 nan 4.420 nan 0.000 0.216 53 P C 1.865 179.188 177.300 0.037 0.000 1.153 53 P CA 2.553 65.699 63.100 0.076 0.000 0.858 53 P CB 0.138 31.868 31.700 0.050 0.000 0.789 54 A N -0.969 121.868 122.820 0.029 0.000 2.167 54 A HA 0.013 4.337 4.320 0.007 0.000 0.214 54 A C 1.643 179.237 177.584 0.016 0.000 1.151 54 A CA 1.520 53.564 52.037 0.010 0.000 0.735 54 A CB -0.697 18.303 19.000 0.000 0.000 0.802 54 A HN 0.314 nan 8.150 nan 0.000 0.467 55 S N -2.345 113.372 115.700 0.029 0.000 3.009 55 S HA 0.261 4.734 4.470 0.007 0.000 0.254 55 S C 0.988 175.603 174.600 0.025 0.000 1.004 55 S CA -0.031 58.187 58.200 0.030 0.000 1.119 55 S CB -0.111 63.112 63.200 0.039 0.000 1.075 55 S HN 0.454 nan 8.310 nan 0.000 0.618 56 R N 2.799 123.308 120.500 0.015 0.000 2.093 56 R HA 0.092 4.436 4.340 0.007 0.000 0.224 56 R C 0.930 177.218 176.300 -0.021 0.000 1.101 56 R CA 1.164 57.257 56.100 -0.012 0.000 0.979 56 R CB -0.188 30.091 30.300 -0.035 0.000 0.877 56 R HN 0.574 nan 8.270 nan 0.000 0.441 57 S N -0.690 115.004 115.700 -0.010 0.000 2.566 57 S HA -0.021 4.453 4.470 0.007 0.000 0.280 57 S C 1.430 176.030 174.600 -0.000 0.000 1.343 57 S CA -0.512 57.682 58.200 -0.010 0.000 1.036 57 S CB 1.527 64.724 63.200 -0.004 0.000 0.866 57 S HN -0.012 nan 8.310 nan 0.000 0.526 58 V N 2.032 121.943 119.914 -0.004 0.000 2.343 58 V HA -0.183 3.941 4.120 0.007 0.000 0.247 58 V C 2.774 178.873 176.094 0.009 0.000 1.051 58 V CA 2.332 64.633 62.300 0.002 0.000 1.036 58 V CB -1.230 30.587 31.823 -0.009 0.000 0.654 58 V HN 1.083 nan 8.190 nan 0.000 0.451 59 E N 0.748 120.950 120.200 0.004 0.000 2.038 59 E HA -0.291 4.063 4.350 0.007 0.000 0.195 59 E C 2.261 178.878 176.600 0.027 0.000 1.000 59 E CA 2.333 58.739 56.400 0.010 0.000 0.803 59 E CB -0.275 29.428 29.700 0.005 0.000 0.750 59 E HN 0.750 nan 8.360 nan 0.000 0.448 60 T N -0.707 113.862 114.554 0.025 0.000 2.867 60 T HA -0.105 4.249 4.350 0.007 0.000 0.268 60 T C 1.953 176.682 174.700 0.048 0.000 1.057 60 T CA 0.658 62.779 62.100 0.034 0.000 1.136 60 T CB -0.159 68.723 68.868 0.024 0.000 0.874 60 T HN 0.058 nan 8.240 nan 0.000 0.466 61 L N 1.276 122.528 121.223 0.048 0.000 2.083 61 L HA 0.131 4.474 4.340 0.007 0.000 0.209 61 L C 2.594 179.529 176.870 0.108 0.000 1.083 61 L CA 1.487 56.365 54.840 0.063 0.000 0.752 61 L CB -0.972 41.120 42.059 0.054 0.000 0.899 61 L HN 0.326 nan 8.230 nan 0.000 0.433 62 K N -0.763 119.712 120.400 0.126 0.000 2.063 62 K HA -0.172 4.152 4.320 0.007 0.000 0.208 62 K C 1.871 178.610 176.600 0.231 0.000 1.048 62 K CA 1.163 57.592 56.287 0.237 0.000 0.928 62 K CB 0.009 32.582 32.500 0.122 0.000 0.713 62 K HN 0.251 nan 8.250 nan 0.000 0.442 63 E N 0.236 120.515 120.200 0.132 0.000 2.152 63 E HA -0.086 4.267 4.350 0.007 0.000 0.192 63 E C 1.987 178.628 176.600 0.069 0.000 0.983 63 E CA 0.821 57.281 56.400 0.099 0.000 0.818 63 E CB -0.020 29.724 29.700 0.072 0.000 0.758 63 E HN 0.293 nan 8.360 nan 0.000 0.467 64 M N 0.217 119.854 119.600 0.061 0.000 2.086 64 M HA -0.108 4.376 4.480 0.007 0.000 0.261 64 M C 2.486 178.790 176.300 0.006 0.000 1.067 64 M CA 1.170 56.491 55.300 0.034 0.000 1.116 64 M CB -0.852 31.769 32.600 0.034 0.000 1.348 64 M HN 0.082 nan 8.290 nan 0.000 0.407 65 I N 0.115 120.689 120.570 0.007 0.000 2.179 65 I HA -0.324 3.850 4.170 0.007 0.000 0.242 65 I C 2.373 178.413 176.117 -0.128 0.000 1.088 65 I CA 1.395 62.645 61.300 -0.082 0.000 1.357 65 I CB -0.414 37.531 38.000 -0.092 0.000 1.051 65 I HN 0.307 nan 8.210 nan 0.000 0.409 66 K N 0.329 120.685 120.400 -0.074 0.000 2.152 66 K HA -0.121 4.203 4.320 0.007 0.000 0.206 66 K C 2.138 178.723 176.600 -0.025 0.000 1.048 66 K CA 1.536 57.786 56.287 -0.062 0.000 0.933 66 K CB -0.149 32.376 32.500 0.041 0.000 0.721 66 K HN 0.180 nan 8.250 nan 0.000 0.447 67 S N -0.980 114.718 115.700 -0.004 0.000 2.489 67 S HA 0.026 4.500 4.470 0.007 0.000 0.228 67 S C 1.256 175.855 174.600 -0.001 0.000 0.995 67 S CA 0.941 59.146 58.200 0.008 0.000 0.934 67 S CB 0.574 63.788 63.200 0.022 0.000 0.771 67 S HN 0.633 nan 8.310 nan 0.000 0.522 68 G N 0.776 109.561 108.800 -0.025 0.000 2.559 68 G HA2 -0.151 3.813 3.960 0.007 0.000 0.202 68 G HA3 -0.151 3.813 3.960 0.007 0.000 0.202 68 G C 0.092 174.956 174.900 -0.061 0.000 0.992 68 G CA -0.231 44.852 45.100 -0.028 0.000 0.764 68 G HN 0.387 nan 8.290 nan 0.000 0.525 69 M N 1.336 120.896 119.600 -0.066 0.000 2.252 69 M HA 0.335 4.819 4.480 0.007 0.000 0.348 69 M C 0.878 177.069 176.300 -0.181 0.000 1.334 69 M CA 1.063 56.311 55.300 -0.087 0.000 1.071 69 M CB 0.162 32.732 32.600 -0.049 0.000 1.763 69 M HN 0.221 nan 8.290 nan 0.000 0.452 70 N N 2.637 121.190 118.700 -0.246 0.000 2.397 70 N HA 0.201 4.945 4.740 0.007 0.000 0.190 70 N C -1.102 174.185 175.510 -0.371 0.000 1.099 70 N CA -0.247 52.477 53.050 -0.544 0.000 0.876 70 N CB 1.073 39.078 38.487 -0.802 0.000 1.143 70 N HN 0.401 nan 8.380 nan 0.000 0.468 71 V N 0.857 120.680 119.914 -0.150 0.000 2.638 71 V HA 0.702 4.826 4.120 0.007 0.000 0.306 71 V C -0.971 175.125 176.094 0.004 0.000 1.052 71 V CA -1.204 61.075 62.300 -0.035 0.000 0.885 71 V CB 1.657 33.514 31.823 0.057 0.000 0.999 71 V HN 0.098 nan 8.190 nan 0.000 0.424 72 A N 4.711 127.535 122.820 0.007 0.000 2.249 72 A HA 0.723 5.047 4.320 0.007 0.000 0.314 72 A C -0.030 177.571 177.584 0.029 0.000 1.290 72 A CA -0.502 51.551 52.037 0.028 0.000 0.893 72 A CB 0.388 19.404 19.000 0.028 0.000 1.165 72 A HN 0.840 nan 8.150 nan 0.000 0.530 73 R N 3.244 123.787 120.500 0.071 0.000 2.265 73 R HA 0.585 4.929 4.340 0.007 0.000 0.319 73 R C -1.452 174.911 176.300 0.104 0.000 1.006 73 R CA -0.422 55.724 56.100 0.077 0.000 0.880 73 R CB 0.506 30.931 30.300 0.208 0.000 1.077 73 R HN 0.717 nan 8.270 nan 0.000 0.454 74 L N 4.148 125.431 121.223 0.099 0.000 2.298 74 L HA 0.315 4.659 4.340 0.007 0.000 0.284 74 L C -0.216 176.760 176.870 0.177 0.000 1.013 74 L CA -0.951 53.982 54.840 0.156 0.000 0.824 74 L CB 1.525 43.705 42.059 0.201 0.000 1.221 74 L HN 0.572 nan 8.230 nan 0.000 0.418 75 N N 2.639 121.437 118.700 0.163 0.000 2.415 75 N HA 0.142 4.886 4.740 0.007 0.000 0.246 75 N C 0.140 175.718 175.510 0.114 0.000 1.078 75 N CA -0.131 53.022 53.050 0.172 0.000 0.942 75 N CB 0.467 39.057 38.487 0.171 0.000 1.140 75 N HN 0.335 nan 8.380 nan 0.000 0.501 76 F N 0.974 120.878 119.950 -0.078 0.000 2.769 76 F HA 0.022 4.553 4.527 0.006 0.000 0.304 76 F C 2.148 177.945 175.800 -0.004 0.000 1.158 76 F CA 0.110 58.068 58.000 -0.069 0.000 1.398 76 F CB -0.278 38.654 39.000 -0.114 0.000 1.094 76 F HN 0.522 nan 8.300 nan 0.000 0.553 77 S N -1.626 114.103 115.700 0.047 0.000 2.607 77 S HA 0.024 4.498 4.470 0.007 0.000 0.224 77 S C 0.369 174.724 174.600 -0.408 0.000 0.969 77 S CA 0.367 58.477 58.200 -0.150 0.000 0.927 77 S CB -0.406 62.666 63.200 -0.213 0.000 0.772 77 S HN 0.252 nan 8.310 nan 0.000 0.533 78 H N -0.194 118.925 119.070 0.082 0.000 3.016 78 H HA 0.590 5.150 4.556 0.006 0.000 0.362 78 H C 0.457 175.772 175.328 -0.021 0.000 1.233 78 H CA -0.083 55.970 56.048 0.008 0.000 1.124 78 H CB 1.219 30.964 29.762 -0.030 0.000 1.850 78 H HN 0.444 nan 8.280 nan 0.000 0.549 79 G N 0.976 109.745 108.800 -0.051 0.000 2.716 79 G HA2 -0.119 3.845 3.960 0.007 0.000 0.686 79 G HA3 -0.119 3.845 3.960 0.007 0.000 0.686 79 G C 0.107 174.901 174.900 -0.177 0.000 1.337 79 G CA -0.238 44.652 45.100 -0.350 0.000 0.829 79 G HN 0.860 nan 8.290 nan 0.000 0.599 80 T N -1.714 112.729 114.554 -0.184 0.000 2.824 80 T HA 0.552 4.906 4.350 0.007 0.000 0.277 80 T C 1.329 176.054 174.700 0.042 0.000 0.975 80 T CA 0.464 62.533 62.100 -0.052 0.000 0.966 80 T CB 1.233 70.077 68.868 -0.040 0.000 1.054 80 T HN 0.684 nan 8.240 nan 0.000 0.533 81 H N -0.792 118.193 119.070 -0.142 0.000 2.423 81 H HA -0.027 4.533 4.556 0.007 0.000 0.297 81 H C 2.271 177.580 175.328 -0.031 0.000 1.075 81 H CA 1.236 57.084 56.048 -0.333 0.000 1.342 81 H CB 0.330 29.793 29.762 -0.498 0.000 1.395 81 H HN 0.835 nan 8.280 nan 0.000 0.530 82 E N 0.797 121.088 120.200 0.151 0.000 2.047 82 E HA -0.219 4.135 4.350 0.007 0.000 0.191 82 E C 1.897 178.559 176.600 0.105 0.000 0.987 82 E CA 0.816 57.302 56.400 0.144 0.000 0.799 82 E CB -0.120 29.639 29.700 0.097 0.000 0.752 82 E HN 0.466 nan 8.360 nan 0.000 0.449 83 Y N 0.753 121.003 120.300 -0.084 0.000 2.070 83 Y HA -0.299 4.255 4.550 0.006 0.000 0.280 83 Y C 2.134 177.929 175.900 -0.174 0.000 1.148 83 Y CA 2.630 60.619 58.100 -0.184 0.000 1.125 83 Y CB -0.435 37.816 38.460 -0.349 0.000 0.975 83 Y HN 0.225 nan 8.280 nan 0.000 0.492 84 H N -0.942 118.184 119.070 0.094 0.000 2.421 84 H HA -0.067 4.493 4.556 0.007 0.000 0.298 84 H C 2.256 177.696 175.328 0.186 0.000 1.087 84 H CA 0.920 57.006 56.048 0.062 0.000 1.330 84 H CB -0.224 29.504 29.762 -0.056 0.000 1.388 84 H HN 0.478 nan 8.280 nan 0.000 0.526 85 A N 0.768 123.833 122.820 0.408 0.000 1.933 85 A HA -0.226 4.098 4.320 0.007 0.000 0.218 85 A C 2.173 179.830 177.584 0.121 0.000 1.175 85 A CA 1.796 54.034 52.037 0.336 0.000 0.628 85 A CB -0.330 18.889 19.000 0.365 0.000 0.814 85 A HN 0.545 nan 8.150 nan 0.000 0.444 86 E N -0.845 119.373 120.200 0.030 0.000 2.072 86 E HA -0.128 4.226 4.350 0.007 0.000 0.190 86 E C 1.962 178.512 176.600 -0.082 0.000 0.982 86 E CA 1.450 57.820 56.400 -0.050 0.000 0.803 86 E CB -0.113 29.514 29.700 -0.121 0.000 0.755 86 E HN 0.532 nan 8.360 nan 0.000 0.453 87 T N 1.416 115.886 114.554 -0.140 0.000 2.684 87 T HA -0.168 4.186 4.350 0.007 0.000 0.267 87 T C 1.873 176.573 174.700 -0.001 0.000 1.036 87 T CA 1.464 63.503 62.100 -0.102 0.000 1.148 87 T CB -0.219 68.597 68.868 -0.086 0.000 0.863 87 T HN 0.194 nan 8.240 nan 0.000 0.436 88 I N 0.810 121.412 120.570 0.053 0.000 2.208 88 I HA -0.214 3.960 4.170 0.007 0.000 0.245 88 I C 2.622 178.757 176.117 0.030 0.000 1.097 88 I CA 1.404 62.738 61.300 0.057 0.000 1.363 88 I CB -0.358 37.687 38.000 0.075 0.000 1.051 88 I HN 0.228 nan 8.210 nan 0.000 0.413 89 K N 1.089 121.501 120.400 0.021 0.000 2.063 89 K HA -0.213 4.110 4.320 0.007 0.000 0.208 89 K C 1.881 178.486 176.600 0.009 0.000 1.048 89 K CA 1.814 58.108 56.287 0.012 0.000 0.928 89 K CB -0.008 32.497 32.500 0.007 0.000 0.713 89 K HN 0.238 nan 8.250 nan 0.000 0.442 90 N N 0.363 119.062 118.700 -0.002 0.000 2.142 90 N HA -0.123 4.621 4.740 0.007 0.000 0.186 90 N C 1.754 177.275 175.510 0.019 0.000 1.023 90 N CA 1.097 54.146 53.050 -0.001 0.000 0.852 90 N CB -0.375 38.100 38.487 -0.020 0.000 0.998 90 N HN -0.011 nan 8.380 nan 0.000 0.424 91 V N 1.475 121.404 119.914 0.025 0.000 2.287 91 V HA -0.236 3.888 4.120 0.007 0.000 0.248 91 V C 2.273 178.401 176.094 0.056 0.000 1.053 91 V CA 1.673 63.998 62.300 0.041 0.000 1.027 91 V CB -0.354 31.493 31.823 0.039 0.000 0.646 91 V HN 0.289 nan 8.190 nan 0.000 0.447 92 R N -0.670 119.860 120.500 0.050 0.000 2.092 92 R HA -0.105 4.238 4.340 0.007 0.000 0.231 92 R C 2.397 178.739 176.300 0.069 0.000 1.119 92 R CA 1.740 57.880 56.100 0.066 0.000 0.970 92 R CB -0.639 29.690 30.300 0.049 0.000 0.864 92 R HN 0.501 nan 8.270 nan 0.000 0.440 93 T N 0.939 115.519 114.554 0.043 0.000 2.708 93 T HA -0.160 4.194 4.350 0.007 0.000 0.266 93 T C 1.963 176.683 174.700 0.033 0.000 1.037 93 T CA 1.529 63.646 62.100 0.027 0.000 1.146 93 T CB -0.262 68.610 68.868 0.007 0.000 0.865 93 T HN 0.379 nan 8.240 nan 0.000 0.435 94 A N 1.289 124.138 122.820 0.048 0.000 1.902 94 A HA -0.131 4.193 4.320 0.007 0.000 0.217 94 A C 2.565 180.255 177.584 0.176 0.000 1.181 94 A CA 2.134 54.212 52.037 0.068 0.000 0.623 94 A CB -1.268 17.788 19.000 0.094 0.000 0.818 94 A HN 0.485 nan 8.150 nan 0.000 0.443 95 T N 0.091 114.767 114.554 0.204 0.000 2.788 95 T HA -0.089 4.265 4.350 0.007 0.000 0.268 95 T C 1.565 176.513 174.700 0.413 0.000 1.044 95 T CA 1.496 63.770 62.100 0.290 0.000 1.139 95 T CB -0.191 68.782 68.868 0.174 0.000 0.867 95 T HN 0.449 nan 8.240 nan 0.000 0.454 96 E N 1.439 121.801 120.200 0.270 0.000 2.481 96 E HA 0.026 4.380 4.350 0.007 0.000 0.195 96 E C 2.389 179.068 176.600 0.131 0.000 1.047 96 E CA 0.397 56.941 56.400 0.241 0.000 0.867 96 E CB -0.361 29.410 29.700 0.117 0.000 0.858 96 E HN 0.647 nan 8.360 nan 0.000 0.513 97 S N -0.323 115.383 115.700 0.009 0.000 2.474 97 S HA -0.076 4.398 4.470 0.007 0.000 0.235 97 S C 1.417 175.874 174.600 -0.239 0.000 0.997 97 S CA 0.487 58.572 58.200 -0.192 0.000 0.949 97 S CB -0.395 62.574 63.200 -0.385 0.000 0.766 97 S HN 0.130 nan 8.310 nan 0.000 0.517 98 F N 1.087 121.127 119.950 0.150 0.000 2.695 98 F HA 0.575 5.106 4.527 0.007 0.000 0.303 98 F C 2.320 178.285 175.800 0.276 0.000 1.091 98 F CA -0.243 57.869 58.000 0.186 0.000 1.300 98 F CB -0.337 38.767 39.000 0.173 0.000 1.071 98 F HN 0.260 nan 8.300 nan 0.000 0.578 99 A N 0.168 123.204 122.820 0.360 0.000 2.070 99 A HA -0.181 4.143 4.320 0.007 0.000 0.220 99 A C 2.356 179.947 177.584 0.010 0.000 1.159 99 A CA 1.693 53.760 52.037 0.050 0.000 0.656 99 A CB -1.011 17.898 19.000 -0.152 0.000 0.800 99 A HN 0.364 nan 8.150 nan 0.000 0.453 100 S N -0.849 114.886 115.700 0.058 0.000 2.493 100 S HA -0.131 4.343 4.470 0.007 0.000 0.243 100 S C 0.464 175.097 174.600 0.056 0.000 0.991 100 S CA 1.196 59.416 58.200 0.033 0.000 0.957 100 S CB -0.198 63.021 63.200 0.032 0.000 0.756 100 S HN 0.455 nan 8.310 nan 0.000 0.521 101 D N 1.074 121.542 120.400 0.112 0.000 2.378 101 D HA 0.423 5.067 4.640 0.007 0.000 0.265 101 D C -2.296 174.118 176.300 0.192 0.000 1.229 101 D CA -2.432 51.648 54.000 0.132 0.000 0.914 101 D CB 1.648 42.533 40.800 0.142 0.000 1.140 101 D HN -0.055 nan 8.370 nan 0.000 0.516 102 P HA -0.105 nan 4.420 nan 0.000 0.217 102 P C 1.689 179.265 177.300 0.460 0.000 1.148 102 P CA 0.858 64.118 63.100 0.267 0.000 0.834 102 P CB 0.359 32.122 31.700 0.104 0.000 0.783 103 I N -1.617 119.177 120.570 0.374 0.000 2.286 103 I HA -0.176 3.998 4.170 0.007 0.000 0.248 103 I C 1.715 177.905 176.117 0.123 0.000 1.115 103 I CA 1.211 62.648 61.300 0.229 0.000 1.392 103 I CB -0.400 37.685 38.000 0.143 0.000 1.065 103 I HN -0.029 nan 8.210 nan 0.000 0.418 104 L N -0.827 120.491 121.223 0.158 0.000 2.590 104 L HA 0.093 4.437 4.340 0.007 0.000 0.227 104 L C 0.671 177.628 176.870 0.145 0.000 1.099 104 L CA 0.124 55.033 54.840 0.116 0.000 0.872 104 L CB -0.926 41.191 42.059 0.096 0.000 1.088 104 L HN 0.177 nan 8.230 nan 0.000 0.479 105 Y N 2.915 123.273 120.300 0.098 0.000 2.721 105 Y HA -0.002 4.552 4.550 0.007 0.000 0.329 105 Y C 0.505 176.414 175.900 0.014 0.000 1.211 105 Y CA 0.254 58.405 58.100 0.085 0.000 1.512 105 Y CB 0.254 38.789 38.460 0.126 0.000 1.249 105 Y HN 0.015 nan 8.280 nan 0.000 0.549 106 R N 8.043 128.177 120.500 -0.611 0.000 2.310 106 R HA 0.349 4.693 4.340 0.007 0.000 0.324 106 R C -2.571 173.252 176.300 -0.794 0.000 0.955 106 R CA -1.909 53.852 56.100 -0.564 0.000 0.830 106 R CB 1.004 31.055 30.300 -0.415 0.000 1.154 106 R HN 0.494 nan 8.270 nan 0.000 0.458 107 P HA 0.067 nan 4.420 nan 0.000 0.271 107 P C -0.862 176.407 177.300 -0.052 0.000 1.218 107 P CA -0.288 62.667 63.100 -0.242 0.000 0.780 107 P CB 0.853 32.566 31.700 0.022 0.000 0.901 108 V N 1.849 121.744 119.914 -0.030 0.000 2.531 108 V HA 0.616 4.740 4.120 0.007 0.000 0.301 108 V C 0.202 176.320 176.094 0.040 0.000 1.034 108 V CA -0.805 61.474 62.300 -0.034 0.000 0.865 108 V CB 1.559 33.347 31.823 -0.059 0.000 0.995 108 V HN 0.681 nan 8.190 nan 0.000 0.424 109 A N 4.403 127.254 122.820 0.052 0.000 2.271 109 A HA 0.863 5.187 4.320 0.007 0.000 0.288 109 A C -0.555 177.036 177.584 0.011 0.000 1.094 109 A CA -0.476 51.597 52.037 0.059 0.000 0.828 109 A CB 1.213 20.272 19.000 0.098 0.000 1.091 109 A HN 0.724 nan 8.150 nan 0.000 0.493 110 V N 0.479 120.386 119.914 -0.011 0.000 2.487 110 V HA 0.662 4.786 4.120 0.007 0.000 0.298 110 V C 0.169 176.189 176.094 -0.122 0.000 1.028 110 V CA -0.122 62.154 62.300 -0.040 0.000 0.860 110 V CB 1.250 33.060 31.823 -0.021 0.000 0.991 110 V HN 1.243 nan 8.190 nan 0.000 0.427 111 A N 5.106 127.802 122.820 -0.206 0.000 2.343 111 A HA 0.853 5.177 4.320 0.007 0.000 0.316 111 A C -1.078 176.265 177.584 -0.401 0.000 1.104 111 A CA -0.544 51.201 52.037 -0.487 0.000 0.768 111 A CB 1.394 19.794 19.000 -1.000 0.000 1.213 111 A HN 0.895 nan 8.150 nan 0.000 0.456 112 L N 2.540 123.522 121.223 -0.403 0.000 2.265 112 L HA 0.420 4.764 4.340 0.007 0.000 0.289 112 L C -0.879 175.833 176.870 -0.263 0.000 1.033 112 L CA -0.490 54.184 54.840 -0.278 0.000 0.814 112 L CB 0.926 42.751 42.059 -0.390 0.000 1.203 112 L HN 0.726 nan 8.230 nan 0.000 0.423 113 D N 4.255 124.623 120.400 -0.054 0.000 2.412 113 D HA 0.138 4.782 4.640 0.007 0.000 0.224 113 D C -0.104 176.244 176.300 0.080 0.000 1.093 113 D CA -0.225 53.823 54.000 0.080 0.000 0.850 113 D CB 1.347 42.274 40.800 0.211 0.000 1.046 113 D HN 0.602 nan 8.370 nan 0.000 0.507 114 T N 1.005 115.572 114.554 0.022 0.000 2.900 114 T HA 0.049 4.403 4.350 0.007 0.000 0.307 114 T C 1.299 176.045 174.700 0.076 0.000 1.065 114 T CA -0.324 61.790 62.100 0.024 0.000 1.105 114 T CB 1.873 70.741 68.868 0.001 0.000 0.979 114 T HN 0.443 nan 8.240 nan 0.000 0.544 115 K N 2.176 122.638 120.400 0.103 0.000 2.001 115 K HA 0.142 4.466 4.320 0.007 0.000 0.208 115 K C 1.313 178.000 176.600 0.145 0.000 1.048 115 K CA 1.167 57.515 56.287 0.103 0.000 0.932 115 K CB -1.107 31.450 32.500 0.094 0.000 0.715 115 K HN 1.162 nan 8.250 nan 0.000 0.437 116 G N 0.514 109.392 108.800 0.130 0.000 2.697 116 G HA2 -0.215 3.749 3.960 0.007 0.000 0.240 116 G HA3 -0.215 3.749 3.960 0.007 0.000 0.240 116 G C -2.349 172.641 174.900 0.151 0.000 1.346 116 G CA -0.137 45.069 45.100 0.178 0.000 0.887 116 G HN 0.304 nan 8.290 nan 0.000 0.569 117 P HA 0.158 nan 4.420 nan 0.000 0.235 117 P C 0.083 177.195 177.300 -0.313 0.000 1.720 117 P CA 0.564 63.584 63.100 -0.133 0.000 1.003 117 P CB -0.263 31.309 31.700 -0.213 0.000 1.968 118 E N 0.989 121.123 120.200 -0.110 0.000 2.349 118 E HA 0.412 4.766 4.350 0.007 0.000 0.262 118 E C 0.125 176.632 176.600 -0.156 0.000 1.088 118 E CA -0.714 55.620 56.400 -0.110 0.000 0.899 118 E CB 1.017 30.753 29.700 0.061 0.000 1.044 118 E HN 0.325 nan 8.360 nan 0.000 0.420 119 I N 2.327 122.809 120.570 -0.147 0.000 2.465 119 I HA 0.405 4.579 4.170 0.007 0.000 0.291 119 I C 0.002 176.088 176.117 -0.052 0.000 1.014 119 I CA -0.519 60.708 61.300 -0.122 0.000 1.093 119 I CB 1.426 39.343 38.000 -0.138 0.000 1.267 119 I HN 0.328 nan 8.210 nan 0.000 0.431 120 R N 2.495 122.967 120.500 -0.047 0.000 2.905 120 R HA 0.674 5.018 4.340 0.007 0.000 0.260 120 R C -0.696 175.592 176.300 -0.019 0.000 1.086 120 R CA -0.868 55.236 56.100 0.007 0.000 0.978 120 R CB 2.312 32.650 30.300 0.064 0.000 1.215 120 R HN 0.669 nan 8.270 nan 0.000 0.480 121 T N -1.960 112.637 114.554 0.070 0.000 2.948 121 T HA 0.580 4.934 4.350 0.007 0.000 0.285 121 T C 0.687 175.586 174.700 0.332 0.000 1.019 121 T CA -0.685 61.493 62.100 0.131 0.000 1.013 121 T CB 1.677 70.617 68.868 0.119 0.000 1.117 121 T HN 0.606 nan 8.240 nan 0.000 0.533 122 G N -0.205 108.923 108.800 0.547 0.000 2.494 122 G HA2 0.548 4.512 3.960 0.007 0.000 0.270 122 G HA3 0.548 4.512 3.960 0.007 0.000 0.270 122 G C -0.570 174.466 174.900 0.226 0.000 1.423 122 G CA -1.154 44.249 45.100 0.505 0.000 1.055 122 G HN 0.793 nan 8.290 nan 0.000 0.536 123 L N 0.432 121.725 121.223 0.117 0.000 2.334 123 L HA 0.309 4.653 4.340 0.007 0.000 0.277 123 L C -0.063 176.847 176.870 0.067 0.000 1.075 123 L CA -0.744 54.138 54.840 0.069 0.000 0.804 123 L CB 1.378 43.449 42.059 0.019 0.000 1.174 123 L HN 0.194 nan 8.230 nan 0.000 0.438 124 I N 3.186 123.790 120.570 0.058 0.000 2.395 124 I HA 0.052 4.226 4.170 0.007 0.000 0.289 124 I C 0.734 176.871 176.117 0.033 0.000 1.023 124 I CA -0.357 60.975 61.300 0.052 0.000 1.350 124 I CB 0.961 38.988 38.000 0.046 0.000 1.409 124 I HN 0.637 nan 8.210 nan 0.000 0.507 125 K N 5.144 125.564 120.400 0.034 0.000 3.772 125 K HA -0.293 4.031 4.320 0.007 0.000 0.274 125 K C 1.211 177.816 176.600 0.008 0.000 0.815 125 K CA 0.533 56.833 56.287 0.020 0.000 0.642 125 K CB -1.406 31.106 32.500 0.019 0.000 1.709 125 K HN 1.135 nan 8.250 nan 0.000 0.438 126 G N -0.056 108.744 108.800 0.001 0.000 5.206 126 G HA2 -0.433 3.531 3.960 0.007 0.000 0.328 126 G HA3 -0.433 3.531 3.960 0.007 0.000 0.328 126 G C 0.184 175.080 174.900 -0.006 0.000 1.382 126 G CA 0.301 45.394 45.100 -0.011 0.000 0.994 126 G HN 0.508 nan 8.290 nan 0.000 0.800 127 S N 2.126 117.823 115.700 -0.004 0.000 2.702 127 S HA 0.330 4.804 4.470 0.007 0.000 0.314 127 S C 1.653 176.254 174.600 0.001 0.000 1.244 127 S CA 0.879 59.077 58.200 -0.003 0.000 1.058 127 S CB 1.147 64.346 63.200 -0.002 0.000 0.783 127 S HN 1.544 nan 8.310 nan 0.000 0.503 128 G N 1.884 110.682 108.800 -0.003 0.000 2.484 128 G HA2 -0.125 3.839 3.960 0.007 0.000 0.218 128 G HA3 -0.125 3.839 3.960 0.007 0.000 0.218 128 G C 1.279 176.179 174.900 0.000 0.000 1.130 128 G CA 0.834 45.934 45.100 0.001 0.000 0.784 128 G HN 0.782 nan 8.290 nan 0.000 0.543 129 T N -1.674 112.878 114.554 -0.003 0.000 3.129 129 T HA 0.589 4.943 4.350 0.007 0.000 0.251 129 T C 1.121 175.823 174.700 0.004 0.000 1.117 129 T CA 0.336 62.434 62.100 -0.004 0.000 1.034 129 T CB 0.272 69.135 68.868 -0.008 0.000 0.968 129 T HN 0.319 nan 8.240 nan 0.000 0.526 130 A N 1.166 123.991 122.820 0.008 0.000 2.386 130 A HA 0.564 4.888 4.320 0.007 0.000 0.248 130 A C 0.037 177.632 177.584 0.019 0.000 1.082 130 A CA -0.464 51.581 52.037 0.013 0.000 0.789 130 A CB 0.255 19.264 19.000 0.015 0.000 1.025 130 A HN 0.575 nan 8.150 nan 0.000 0.490 131 E N 0.597 120.809 120.200 0.019 0.000 2.274 131 E HA 0.417 4.771 4.350 0.007 0.000 0.269 131 E C -1.673 174.940 176.600 0.023 0.000 0.891 131 E CA -0.521 55.892 56.400 0.023 0.000 0.784 131 E CB 2.230 31.942 29.700 0.020 0.000 1.225 131 E HN 0.370 nan 8.360 nan 0.000 0.412 132 V N 3.023 122.954 119.914 0.028 0.000 2.383 132 V HA 0.140 4.264 4.120 0.007 0.000 0.275 132 V C 0.108 176.217 176.094 0.024 0.000 1.036 132 V CA -0.400 61.916 62.300 0.026 0.000 0.889 132 V CB 1.374 33.215 31.823 0.031 0.000 0.985 132 V HN 0.653 nan 8.190 nan 0.000 0.459 133 E N 4.540 124.752 120.200 0.020 0.000 1.996 133 E HA 0.244 4.598 4.350 0.007 0.000 0.280 133 E C -0.934 175.676 176.600 0.017 0.000 1.092 133 E CA -0.778 55.634 56.400 0.019 0.000 0.862 133 E CB 0.677 30.387 29.700 0.016 0.000 1.066 133 E HN 0.432 nan 8.360 nan 0.000 0.396 134 L N 4.404 125.637 121.223 0.017 0.000 2.453 134 L HA 0.067 4.411 4.340 0.007 0.000 0.272 134 L C 0.178 177.054 176.870 0.010 0.000 1.182 134 L CA 0.623 55.471 54.840 0.013 0.000 0.858 134 L CB 0.465 42.531 42.059 0.012 0.000 1.120 134 L HN 0.348 nan 8.230 nan 0.000 0.474 135 K N 3.493 123.898 120.400 0.007 0.000 2.258 135 K HA 0.251 4.575 4.320 0.007 0.000 0.284 135 K C -0.065 176.536 176.600 0.003 0.000 1.051 135 K CA -0.631 55.660 56.287 0.006 0.000 0.923 135 K CB 0.797 33.300 32.500 0.005 0.000 1.046 135 K HN 0.335 nan 8.250 nan 0.000 0.474 136 K N 1.194 121.596 120.400 0.003 0.000 2.440 136 K HA -0.048 4.275 4.320 0.007 0.000 0.270 136 K C 0.965 177.564 176.600 -0.001 0.000 0.980 136 K CA 1.251 57.538 56.287 0.001 0.000 0.953 136 K CB 0.240 32.742 32.500 0.003 0.000 0.925 136 K HN 0.779 nan 8.250 nan 0.000 0.497 137 G N 1.505 110.302 108.800 -0.005 0.000 2.353 137 G HA2 -0.380 3.584 3.960 0.007 0.000 0.258 137 G HA3 -0.380 3.584 3.960 0.007 0.000 0.258 137 G C 0.398 175.294 174.900 -0.005 0.000 1.013 137 G CA 0.611 45.708 45.100 -0.005 0.000 0.622 137 G HN 0.982 nan 8.290 nan 0.000 0.535 138 A N -0.098 122.719 122.820 -0.004 0.000 2.307 138 A HA 0.675 4.998 4.320 0.007 0.000 0.271 138 A C 1.056 178.636 177.584 -0.007 0.000 1.188 138 A CA 1.539 53.573 52.037 -0.004 0.000 0.810 138 A CB -0.030 18.970 19.000 -0.001 0.000 1.123 138 A HN 1.822 nan 8.150 nan 0.000 0.509 139 T N -2.664 111.886 114.554 -0.006 0.000 2.949 139 T HA 0.677 5.031 4.350 0.007 0.000 0.287 139 T C -0.813 173.882 174.700 -0.008 0.000 1.034 139 T CA -0.650 61.445 62.100 -0.008 0.000 1.018 139 T CB 1.310 70.174 68.868 -0.006 0.000 1.135 139 T HN 1.121 nan 8.240 nan 0.000 0.532 140 L N 0.270 121.487 121.223 -0.010 0.000 2.565 140 L HA 0.595 4.939 4.340 0.007 0.000 0.261 140 L C -1.096 175.768 176.870 -0.011 0.000 0.932 140 L CA -0.600 54.234 54.840 -0.010 0.000 0.878 140 L CB 2.190 44.243 42.059 -0.011 0.000 1.333 140 L HN 0.922 nan 8.230 nan 0.000 0.409 141 K N 5.002 125.391 120.400 -0.018 0.000 2.235 141 K HA 0.611 4.935 4.320 0.007 0.000 0.266 141 K C -1.061 175.525 176.600 -0.024 0.000 0.980 141 K CA -0.547 55.730 56.287 -0.016 0.000 0.849 141 K CB 0.997 33.473 32.500 -0.041 0.000 1.098 141 K HN 0.664 nan 8.250 nan 0.000 0.445 142 I N 4.190 124.757 120.570 -0.004 0.000 2.312 142 I HA 0.108 4.282 4.170 0.007 0.000 0.291 142 I C -0.130 175.988 176.117 0.002 0.000 1.031 142 I CA -0.324 60.969 61.300 -0.012 0.000 1.293 142 I CB 1.510 39.490 38.000 -0.033 0.000 1.403 142 I HN 0.577 nan 8.210 nan 0.000 0.484 143 T N 7.103 121.663 114.554 0.011 0.000 2.829 143 T HA 0.374 4.728 4.350 0.007 0.000 0.282 143 T C 0.599 175.394 174.700 0.159 0.000 0.990 143 T CA -0.474 61.665 62.100 0.066 0.000 1.028 143 T CB 2.048 70.913 68.868 -0.005 0.000 0.951 143 T HN 0.292 nan 8.240 nan 0.000 0.460 144 L N 1.481 122.807 121.223 0.171 0.000 2.693 144 L HA 0.304 4.648 4.340 0.007 0.000 0.235 144 L C 0.671 177.769 176.870 0.380 0.000 1.127 144 L CA 0.125 55.054 54.840 0.148 0.000 0.914 144 L CB -0.133 41.944 42.059 0.030 0.000 1.193 144 L HN 0.621 nan 8.230 nan 0.000 0.502 145 D N -0.391 120.267 120.400 0.429 0.000 2.402 145 D HA 0.033 4.677 4.640 0.007 0.000 0.235 145 D C 1.021 177.540 176.300 0.366 0.000 1.226 145 D CA 0.169 54.398 54.000 0.381 0.000 0.918 145 D CB 0.149 41.181 40.800 0.387 0.000 1.043 145 D HN 0.163 nan 8.370 nan 0.000 0.506 146 N N 2.958 121.804 118.700 0.244 0.000 2.580 146 N HA -0.258 4.486 4.740 0.007 0.000 0.193 146 N C 1.478 176.836 175.510 -0.254 0.000 1.075 146 N CA 0.496 53.477 53.050 -0.115 0.000 0.921 146 N CB 0.106 38.594 38.487 0.002 0.000 0.950 146 N HN 0.492 nan 8.380 nan 0.000 0.449 147 A N 0.431 123.187 122.820 -0.107 0.000 1.972 147 A HA -0.133 4.191 4.320 0.007 0.000 0.219 147 A C 1.193 178.544 177.584 -0.389 0.000 1.169 147 A CA 1.053 52.939 52.037 -0.252 0.000 0.635 147 A CB -0.454 18.374 19.000 -0.287 0.000 0.810 147 A HN 0.369 nan 8.150 nan 0.000 0.446 148 Y N -0.047 120.142 120.300 -0.185 0.000 2.466 148 Y HA 0.145 4.699 4.550 0.007 0.000 0.272 148 Y C 2.025 177.733 175.900 -0.321 0.000 1.169 148 Y CA 0.407 58.417 58.100 -0.150 0.000 1.285 148 Y CB -0.562 37.909 38.460 0.019 0.000 1.078 148 Y HN 0.476 nan 8.280 nan 0.000 0.523 149 M N -0.805 118.370 119.600 -0.708 0.000 2.800 149 M HA -0.008 4.476 4.480 0.007 0.000 0.235 149 M C -0.056 175.947 176.300 -0.496 0.000 1.057 149 M CA 1.674 56.238 55.300 -1.227 0.000 1.066 149 M CB 0.024 31.368 32.600 -2.094 0.000 1.558 149 M HN 0.143 nan 8.290 nan 0.000 0.551 150 E N 0.790 120.839 120.200 -0.250 0.000 2.679 150 E HA 0.159 4.513 4.350 0.007 0.000 0.221 150 E C -0.518 176.052 176.600 -0.050 0.000 0.928 150 E CA 0.017 56.338 56.400 -0.131 0.000 1.296 150 E CB 0.692 30.302 29.700 -0.150 0.000 1.235 150 E HN 0.621 nan 8.360 nan 0.000 0.622 151 K N 1.480 121.872 120.400 -0.012 0.000 2.432 151 K HA 0.434 4.758 4.320 0.007 0.000 0.226 151 K C -0.801 175.896 176.600 0.161 0.000 1.057 151 K CA -0.190 56.138 56.287 0.068 0.000 1.034 151 K CB 0.741 33.275 32.500 0.056 0.000 1.561 151 K HN -0.090 nan 8.250 nan 0.000 0.492 152 C N 1.928 121.298 119.300 0.117 0.000 2.379 152 C HA 0.545 5.009 4.460 0.007 0.000 0.323 152 C C -0.387 174.655 174.990 0.087 0.000 1.262 152 C CA -0.666 58.428 59.018 0.126 0.000 1.581 152 C CB 0.314 28.136 27.740 0.137 0.000 2.221 152 C HN 0.928 nan 8.230 nan 0.000 0.497 153 D N 0.132 120.578 120.400 0.078 0.000 2.665 153 D HA 0.216 4.860 4.640 0.007 0.000 0.287 153 D C 0.589 176.915 176.300 0.043 0.000 1.266 153 D CA -0.547 53.486 54.000 0.054 0.000 0.830 153 D CB 0.304 41.135 40.800 0.051 0.000 1.356 153 D HN 0.396 nan 8.370 nan 0.000 0.437 154 E N 0.197 120.416 120.200 0.032 0.000 2.492 154 E HA -0.216 4.138 4.350 0.007 0.000 0.204 154 E C -0.197 176.412 176.600 0.015 0.000 1.073 154 E CA 1.189 57.602 56.400 0.022 0.000 0.887 154 E CB -0.770 28.941 29.700 0.018 0.000 0.813 154 E HN 0.558 nan 8.360 nan 0.000 0.562 155 N N 0.011 118.721 118.700 0.017 0.000 2.445 155 N HA 0.233 4.977 4.740 0.007 0.000 0.204 155 N C 0.156 175.659 175.510 -0.012 0.000 1.098 155 N CA 0.275 53.327 53.050 0.004 0.000 0.859 155 N CB 0.766 39.256 38.487 0.006 0.000 1.249 155 N HN 0.232 nan 8.380 nan 0.000 0.462 156 I N -0.995 119.574 120.570 -0.002 0.000 2.499 156 I HA 0.573 4.747 4.170 0.007 0.000 0.288 156 I C -1.624 174.510 176.117 0.028 0.000 1.048 156 I CA -1.209 60.068 61.300 -0.038 0.000 1.062 156 I CB 2.011 39.945 38.000 -0.110 0.000 1.238 156 I HN -0.243 nan 8.210 nan 0.000 0.426 157 L N 6.520 127.764 121.223 0.034 0.000 2.409 157 L HA 0.597 4.941 4.340 0.007 0.000 0.272 157 L C -1.645 175.314 176.870 0.148 0.000 0.980 157 L CA -0.326 54.574 54.840 0.100 0.000 0.826 157 L CB 1.927 44.022 42.059 0.060 0.000 1.268 157 L HN 0.831 nan 8.230 nan 0.000 0.407 158 W N 6.873 128.191 121.300 0.030 0.000 2.433 158 W HA 0.705 5.369 4.660 0.007 0.000 0.315 158 W C -1.567 174.983 176.519 0.052 0.000 1.087 158 W CA -0.610 56.763 57.345 0.047 0.000 1.205 158 W CB 0.999 30.516 29.460 0.095 0.000 1.288 158 W HN 0.462 nan 8.180 nan 0.000 0.504 159 L N 5.207 125.915 121.223 -0.858 0.000 2.304 159 L HA 0.361 4.705 4.340 0.007 0.000 0.268 159 L C 0.557 176.611 176.870 -1.360 0.000 1.010 159 L CA -0.957 53.381 54.840 -0.837 0.000 0.813 159 L CB 1.402 43.232 42.059 -0.381 0.000 1.315 159 L HN 0.432 nan 8.230 nan 0.000 0.445 160 D N -0.938 119.024 120.400 -0.729 0.000 2.137 160 D HA -0.107 4.537 4.640 0.007 0.000 0.202 160 D C 0.221 176.417 176.300 -0.174 0.000 0.970 160 D CA 1.133 54.874 54.000 -0.433 0.000 0.837 160 D CB 0.032 40.740 40.800 -0.153 0.000 0.981 160 D HN 0.256 nan 8.370 nan 0.000 0.475 161 Y N 2.678 122.814 120.300 -0.273 0.000 2.713 161 Y HA -0.017 4.537 4.550 0.007 0.000 0.341 161 Y C 1.214 177.010 175.900 -0.174 0.000 1.167 161 Y CA -0.374 57.617 58.100 -0.182 0.000 1.503 161 Y CB 0.410 38.772 38.460 -0.162 0.000 1.199 161 Y HN -0.235 nan 8.280 nan 0.000 0.525 162 K N 3.400 123.762 120.400 -0.064 0.000 2.137 162 K HA -0.026 4.298 4.320 0.007 0.000 0.202 162 K C 0.780 177.161 176.600 -0.365 0.000 1.052 162 K CA 0.735 56.921 56.287 -0.169 0.000 0.961 162 K CB 0.129 32.606 32.500 -0.038 0.000 0.741 162 K HN 0.657 nan 8.250 nan 0.000 0.452 163 N N 1.906 120.248 118.700 -0.597 0.000 2.362 163 N HA -0.004 4.740 4.740 0.007 0.000 0.204 163 N C 1.426 176.348 175.510 -0.981 0.000 1.166 163 N CA 0.013 52.687 53.050 -0.628 0.000 0.831 163 N CB 0.113 38.407 38.487 -0.322 0.000 1.008 163 N HN 0.225 nan 8.380 nan 0.000 0.472 164 I N 0.010 119.872 120.570 -1.180 0.000 2.248 164 I HA -0.340 3.834 4.170 0.007 0.000 0.248 164 I C 1.588 177.495 176.117 -0.350 0.000 1.107 164 I CA 1.321 62.169 61.300 -0.752 0.000 1.373 164 I CB 0.087 37.853 38.000 -0.389 0.000 1.055 164 I HN 0.153 nan 8.210 nan 0.000 0.418 165 C N 0.671 119.786 119.300 -0.308 0.000 2.432 165 C HA -0.098 4.366 4.460 0.007 0.000 0.280 165 C C 2.519 177.401 174.990 -0.181 0.000 1.353 165 C CA 0.575 59.459 59.018 -0.224 0.000 1.766 165 C CB -1.167 26.429 27.740 -0.240 0.000 1.924 165 C HN 0.447 nan 8.230 nan 0.000 0.509 166 K N 0.791 121.077 120.400 -0.190 0.000 2.365 166 K HA -0.052 4.272 4.320 0.007 0.000 0.199 166 K C 1.644 178.196 176.600 -0.079 0.000 1.045 166 K CA 1.285 57.497 56.287 -0.125 0.000 0.962 166 K CB 0.103 32.533 32.500 -0.116 0.000 0.759 166 K HN 0.612 nan 8.250 nan 0.000 0.469 167 V N -3.581 116.290 119.914 -0.073 0.000 3.604 167 V HA 0.196 4.320 4.120 0.007 0.000 0.277 167 V C 0.497 176.584 176.094 -0.011 0.000 1.399 167 V CA -0.513 61.780 62.300 -0.011 0.000 1.034 167 V CB 0.632 32.495 31.823 0.066 0.000 0.824 167 V HN -0.104 nan 8.190 nan 0.000 0.439 168 V N 1.511 121.402 119.914 -0.040 0.000 2.713 168 V HA 0.645 4.769 4.120 0.007 0.000 0.307 168 V C -0.360 175.706 176.094 -0.048 0.000 1.052 168 V CA -0.203 62.076 62.300 -0.034 0.000 0.967 168 V CB 1.848 33.647 31.823 -0.041 0.000 1.019 168 V HN 0.554 nan 8.190 nan 0.000 0.459 169 E N 2.737 122.916 120.200 -0.035 0.000 2.404 169 E HA 0.475 4.828 4.350 0.007 0.000 0.264 169 E C -1.184 175.395 176.600 -0.034 0.000 0.946 169 E CA -0.716 55.662 56.400 -0.036 0.000 0.806 169 E CB 1.931 31.617 29.700 -0.023 0.000 1.334 169 E HN 0.462 nan 8.360 nan 0.000 0.429 170 V N 0.624 120.520 119.914 -0.030 0.000 2.614 170 V HA 0.380 4.504 4.120 0.007 0.000 0.291 170 V C 1.314 177.397 176.094 -0.018 0.000 1.049 170 V CA 1.477 63.762 62.300 -0.025 0.000 1.038 170 V CB 0.515 32.325 31.823 -0.021 0.000 0.980 170 V HN 1.017 nan 8.190 nan 0.000 0.481 171 G N 3.815 112.604 108.800 -0.019 0.000 2.308 171 G HA2 -0.250 3.714 3.960 0.007 0.000 0.221 171 G HA3 -0.250 3.714 3.960 0.007 0.000 0.221 171 G C 0.575 175.467 174.900 -0.014 0.000 1.032 171 G CA 0.134 45.226 45.100 -0.013 0.000 0.623 171 G HN 0.731 nan 8.290 nan 0.000 0.506 172 S N 1.676 117.367 115.700 -0.014 0.000 2.566 172 S HA 0.429 4.902 4.470 0.007 0.000 0.280 172 S C 0.497 175.078 174.600 -0.032 0.000 1.343 172 S CA 0.447 58.642 58.200 -0.008 0.000 1.036 172 S CB 0.815 64.012 63.200 -0.006 0.000 0.866 172 S HN 0.567 nan 8.310 nan 0.000 0.526 173 K N 1.313 121.697 120.400 -0.028 0.000 2.166 173 K HA 0.659 4.983 4.320 0.007 0.000 0.245 173 K C -0.830 175.678 176.600 -0.154 0.000 0.967 173 K CA -0.563 55.644 56.287 -0.133 0.000 0.863 173 K CB 1.347 33.749 32.500 -0.163 0.000 1.107 173 K HN 0.436 nan 8.250 nan 0.000 0.436 174 I N 2.329 122.706 120.570 -0.321 0.000 2.512 174 I HA 0.256 4.430 4.170 0.007 0.000 0.287 174 I C -1.297 174.606 176.117 -0.356 0.000 1.069 174 I CA -0.835 60.346 61.300 -0.198 0.000 1.056 174 I CB 1.205 39.146 38.000 -0.099 0.000 1.229 174 I HN 0.482 nan 8.210 nan 0.000 0.429 175 Y N 5.070 125.375 120.300 0.008 0.000 2.361 175 Y HA 0.668 5.223 4.550 0.007 0.000 0.332 175 Y C -0.010 175.900 175.900 0.017 0.000 1.101 175 Y CA -0.905 57.204 58.100 0.014 0.000 1.137 175 Y CB 1.798 40.268 38.460 0.018 0.000 1.207 175 Y HN 0.136 nan 8.280 nan 0.000 0.463 176 V N 2.265 122.267 119.914 0.147 0.000 2.638 176 V HA 0.314 4.438 4.120 0.007 0.000 0.306 176 V C -0.859 175.297 176.094 0.104 0.000 1.052 176 V CA -1.175 61.185 62.300 0.101 0.000 0.885 176 V CB 1.588 33.446 31.823 0.057 0.000 0.999 176 V HN 0.872 nan 8.190 nan 0.000 0.424 177 D N 4.311 124.770 120.400 0.098 0.000 3.830 177 D HA -0.156 4.488 4.640 0.007 0.000 0.247 177 D C 0.389 176.742 176.300 0.088 0.000 1.073 177 D CA 1.295 55.348 54.000 0.088 0.000 1.116 177 D CB -0.694 40.151 40.800 0.074 0.000 0.909 177 D HN 1.134 nan 8.370 nan 0.000 0.418 178 D N 1.660 122.111 120.400 0.086 0.000 2.837 178 D HA -0.177 4.467 4.640 0.007 0.000 0.230 178 D C 1.075 177.412 176.300 0.063 0.000 1.152 178 D CA 2.956 56.996 54.000 0.066 0.000 0.736 178 D CB -1.325 39.509 40.800 0.056 0.000 1.084 178 D HN 1.531 nan 8.370 nan 0.000 0.429 179 G N -1.302 107.559 108.800 0.103 0.000 2.187 179 G HA2 -0.362 3.602 3.960 0.007 0.000 0.261 179 G HA3 -0.362 3.602 3.960 0.007 0.000 0.261 179 G C 1.188 176.203 174.900 0.192 0.000 1.000 179 G CA 0.800 45.986 45.100 0.145 0.000 0.718 179 G HN 0.574 nan 8.290 nan 0.000 0.519 180 L N -0.348 120.957 121.223 0.138 0.000 2.049 180 L HA 0.186 4.530 4.340 0.007 0.000 0.203 180 L C 1.593 178.539 176.870 0.127 0.000 1.074 180 L CA 0.543 55.452 54.840 0.114 0.000 0.749 180 L CB -0.300 41.804 42.059 0.074 0.000 0.907 180 L HN 0.166 nan 8.230 nan 0.000 0.439 181 I N 1.285 121.920 120.570 0.107 0.000 2.452 181 I HA 0.062 4.236 4.170 0.007 0.000 0.287 181 I C 0.502 176.644 176.117 0.042 0.000 1.079 181 I CA 0.473 61.812 61.300 0.064 0.000 1.387 181 I CB 0.334 38.361 38.000 0.045 0.000 1.404 181 I HN 0.176 nan 8.210 nan 0.000 0.522 182 S N 7.367 123.049 115.700 -0.031 0.000 2.704 182 S HA 0.933 5.407 4.470 0.007 0.000 0.305 182 S C -0.549 173.924 174.600 -0.212 0.000 1.107 182 S CA -0.898 57.156 58.200 -0.243 0.000 0.993 182 S CB 2.767 65.803 63.200 -0.273 0.000 1.110 182 S HN 0.480 nan 8.310 nan 0.000 0.534 183 L N 0.241 121.282 121.223 -0.304 0.000 2.518 183 L HA 0.536 4.880 4.340 0.007 0.000 0.257 183 L C -1.101 175.661 176.870 -0.179 0.000 0.980 183 L CA -0.577 54.156 54.840 -0.180 0.000 0.837 183 L CB 2.515 44.496 42.059 -0.130 0.000 1.410 183 L HN 0.798 nan 8.230 nan 0.000 0.410 184 Q N 1.248 120.983 119.800 -0.108 0.000 2.333 184 Q HA 0.463 4.807 4.340 0.007 0.000 0.268 184 Q C -1.347 174.618 176.000 -0.057 0.000 1.007 184 Q CA -0.630 55.123 55.803 -0.082 0.000 0.810 184 Q CB 2.239 30.942 28.738 -0.058 0.000 1.264 184 Q HN 0.461 nan 8.270 nan 0.000 0.452 185 V N 6.209 126.091 119.914 -0.053 0.000 2.409 185 V HA -0.030 4.094 4.120 0.007 0.000 0.270 185 V C 0.684 176.761 176.094 -0.029 0.000 1.019 185 V CA 0.476 62.751 62.300 -0.041 0.000 1.066 185 V CB 0.354 32.151 31.823 -0.044 0.000 1.021 185 V HN 0.809 nan 8.190 nan 0.000 0.476 186 K N 2.842 123.230 120.400 -0.020 0.000 2.141 186 K HA 0.176 4.500 4.320 0.007 0.000 0.202 186 K C 0.431 177.030 176.600 -0.003 0.000 1.045 186 K CA 0.753 57.034 56.287 -0.010 0.000 0.971 186 K CB 0.277 32.773 32.500 -0.005 0.000 0.795 186 K HN 0.600 nan 8.250 nan 0.000 0.459 187 Q N 1.476 121.281 119.800 0.008 0.000 2.327 187 Q HA 0.278 4.622 4.340 0.007 0.000 0.270 187 Q C -0.827 175.176 176.000 0.005 0.000 1.022 187 Q CA -0.282 55.536 55.803 0.026 0.000 0.773 187 Q CB 2.475 31.255 28.738 0.069 0.000 1.251 187 Q HN -0.003 nan 8.270 nan 0.000 0.457 188 K N 1.424 121.797 120.400 -0.045 0.000 2.211 188 K HA 0.614 4.938 4.320 0.007 0.000 0.275 188 K C -0.228 176.210 176.600 -0.269 0.000 1.024 188 K CA -0.262 55.941 56.287 -0.141 0.000 0.887 188 K CB 0.975 33.398 32.500 -0.127 0.000 1.084 188 K HN 0.721 nan 8.250 nan 0.000 0.463 189 G N 1.387 109.797 108.800 -0.649 0.000 2.990 189 G HA2 0.486 4.450 3.960 0.007 0.000 0.208 189 G HA3 0.486 4.450 3.960 0.007 0.000 0.208 189 G C -0.018 174.319 174.900 -0.938 0.000 1.334 189 G CA -0.155 44.118 45.100 -1.378 0.000 1.024 189 G HN 0.626 nan 8.290 nan 0.000 0.574 190 A N -1.316 120.940 122.820 -0.940 0.000 2.267 190 A HA 0.404 4.728 4.320 0.007 0.000 0.213 190 A C 0.952 178.367 177.584 -0.283 0.000 1.192 190 A CA 1.467 53.281 52.037 -0.372 0.000 0.851 190 A CB -0.016 18.907 19.000 -0.127 0.000 0.881 190 A HN 0.701 nan 8.150 nan 0.000 0.494 191 D N -3.000 117.165 120.400 -0.393 0.000 2.738 191 D HA 0.180 4.824 4.640 0.007 0.000 0.345 191 D C -0.189 176.137 176.300 0.044 0.000 1.465 191 D CA -0.400 53.552 54.000 -0.079 0.000 0.935 191 D CB -0.596 40.269 40.800 0.107 0.000 1.543 191 D HN 0.293 nan 8.370 nan 0.000 0.399 192 F N -0.247 119.674 119.950 -0.047 0.000 2.613 192 F HA 0.810 5.341 4.527 0.007 0.000 0.314 192 F C -1.476 174.290 175.800 -0.058 0.000 1.075 192 F CA -1.564 56.404 58.000 -0.053 0.000 0.945 192 F CB 1.440 40.412 39.000 -0.047 0.000 1.310 192 F HN -0.214 nan 8.300 nan 0.000 0.467 193 L N 2.387 123.671 121.223 0.102 0.000 2.470 193 L HA 0.630 4.974 4.340 0.007 0.000 0.268 193 L C -1.345 175.560 176.870 0.057 0.000 0.964 193 L CA -1.021 53.832 54.840 0.021 0.000 0.839 193 L CB 2.264 44.300 42.059 -0.039 0.000 1.276 193 L HN 0.552 nan 8.230 nan 0.000 0.403 194 V N 1.621 121.569 119.914 0.057 0.000 2.370 194 V HA 0.634 4.757 4.120 0.007 0.000 0.283 194 V C 0.313 176.411 176.094 0.006 0.000 1.023 194 V CA -0.297 62.026 62.300 0.038 0.000 0.857 194 V CB 1.631 33.485 31.823 0.053 0.000 0.985 194 V HN 0.906 nan 8.190 nan 0.000 0.443 195 T N 1.182 115.732 114.554 -0.007 0.000 2.887 195 T HA 0.739 5.093 4.350 0.007 0.000 0.292 195 T C -0.853 173.835 174.700 -0.021 0.000 1.087 195 T CA -0.808 61.279 62.100 -0.022 0.000 1.009 195 T CB 2.484 71.330 68.868 -0.037 0.000 1.203 195 T HN 0.668 nan 8.240 nan 0.000 0.518 196 E N 0.921 121.104 120.200 -0.028 0.000 2.210 196 E HA 0.545 4.899 4.350 0.007 0.000 0.266 196 E C -0.954 175.625 176.600 -0.034 0.000 0.883 196 E CA -1.009 55.376 56.400 -0.024 0.000 0.761 196 E CB 1.841 31.529 29.700 -0.019 0.000 1.156 196 E HN 0.589 nan 8.360 nan 0.000 0.412 197 V N 5.169 125.067 119.914 -0.027 0.000 2.599 197 V HA -0.050 4.074 4.120 0.007 0.000 0.300 197 V C 1.216 177.293 176.094 -0.029 0.000 1.034 197 V CA 0.331 62.613 62.300 -0.030 0.000 1.115 197 V CB 0.888 32.702 31.823 -0.016 0.000 0.934 197 V HN 0.841 nan 8.190 nan 0.000 0.485 198 E N 4.109 124.284 120.200 -0.040 0.000 2.030 198 E HA -0.017 4.337 4.350 0.007 0.000 0.189 198 E C 0.311 176.906 176.600 -0.008 0.000 0.974 198 E CA 1.236 57.618 56.400 -0.029 0.000 0.807 198 E CB 0.096 29.768 29.700 -0.046 0.000 0.771 198 E HN 0.981 nan 8.360 nan 0.000 0.451 199 N N -0.041 118.657 118.700 -0.002 0.000 2.697 199 N HA 0.231 4.975 4.740 0.007 0.000 0.253 199 N C 0.146 175.666 175.510 0.017 0.000 1.604 199 N CA 0.059 53.117 53.050 0.013 0.000 0.772 199 N CB 0.753 39.257 38.487 0.028 0.000 1.267 199 N HN 0.019 nan 8.380 nan 0.000 0.510 200 G N 0.063 108.868 108.800 0.009 0.000 2.268 200 G HA2 0.442 4.406 3.960 0.007 0.000 0.330 200 G HA3 0.442 4.406 3.960 0.007 0.000 0.330 200 G C 0.451 175.364 174.900 0.021 0.000 1.413 200 G CA 0.327 45.435 45.100 0.013 0.000 1.094 200 G HN 0.929 nan 8.290 nan 0.000 0.581 201 G N -2.532 106.281 108.800 0.021 0.000 2.350 201 G HA2 0.400 4.364 3.960 0.007 0.000 0.276 201 G HA3 0.400 4.364 3.960 0.007 0.000 0.276 201 G C -0.418 174.496 174.900 0.024 0.000 1.313 201 G CA 0.469 45.584 45.100 0.023 0.000 0.903 201 G HN 1.309 nan 8.290 nan 0.000 0.490 202 S N -0.216 115.499 115.700 0.025 0.000 2.430 202 S HA 0.451 4.925 4.470 0.007 0.000 0.282 202 S C -0.157 174.461 174.600 0.031 0.000 1.186 202 S CA -0.360 57.855 58.200 0.025 0.000 1.060 202 S CB 0.129 63.343 63.200 0.023 0.000 0.966 202 S HN 1.343 nan 8.310 nan 0.000 0.501 203 L N 7.273 128.516 121.223 0.032 0.000 2.262 203 L HA 0.740 5.084 4.340 0.007 0.000 0.288 203 L C 0.600 177.494 176.870 0.041 0.000 1.035 203 L CA 0.041 54.904 54.840 0.039 0.000 0.820 203 L CB 0.638 42.721 42.059 0.040 0.000 1.204 203 L HN 0.712 nan 8.230 nan 0.000 0.424 204 G N 2.962 111.788 108.800 0.043 0.000 2.509 204 G HA2 0.528 4.492 3.960 0.007 0.000 0.269 204 G HA3 0.528 4.492 3.960 0.007 0.000 0.269 204 G C -0.679 174.255 174.900 0.055 0.000 1.416 204 G CA -0.006 45.119 45.100 0.041 0.000 1.052 204 G HN 0.802 nan 8.290 nan 0.000 0.542 205 S N -1.789 113.945 115.700 0.056 0.000 2.593 205 S HA 0.541 5.015 4.470 0.007 0.000 0.297 205 S C -0.307 174.349 174.600 0.093 0.000 1.112 205 S CA -0.658 57.589 58.200 0.078 0.000 1.043 205 S CB 1.648 64.890 63.200 0.069 0.000 1.054 205 S HN 0.662 nan 8.310 nan 0.000 0.516 206 K N 0.348 120.825 120.400 0.128 0.000 3.393 206 K HA -0.112 4.212 4.320 0.007 0.000 0.272 206 K C -0.837 175.847 176.600 0.140 0.000 1.004 206 K CA 0.493 56.870 56.287 0.149 0.000 0.764 206 K CB -1.086 31.506 32.500 0.153 0.000 1.373 206 K HN 0.486 nan 8.250 nan 0.000 0.458 207 K N 0.131 120.601 120.400 0.117 0.000 2.156 207 K HA 0.377 4.700 4.320 0.007 0.000 0.250 207 K C 0.706 177.365 176.600 0.097 0.000 0.955 207 K CA -0.408 55.944 56.287 0.108 0.000 0.855 207 K CB 1.419 33.972 32.500 0.089 0.000 1.101 207 K HN 0.314 nan 8.250 nan 0.000 0.434 208 G N 0.377 109.238 108.800 0.102 0.000 2.398 208 G HA2 0.355 4.319 3.960 0.007 0.000 0.246 208 G HA3 0.355 4.319 3.960 0.007 0.000 0.246 208 G C -0.586 174.362 174.900 0.081 0.000 1.289 208 G CA -0.309 44.846 45.100 0.091 0.000 0.869 208 G HN 0.200 nan 8.290 nan 0.000 0.543 209 V N 2.944 122.891 119.914 0.054 0.000 2.604 209 V HA 0.378 4.502 4.120 0.007 0.000 0.305 209 V C -0.414 175.707 176.094 0.046 0.000 1.043 209 V CA -0.974 61.358 62.300 0.054 0.000 0.888 209 V CB 2.013 33.847 31.823 0.018 0.000 0.995 209 V HN 0.805 nan 8.190 nan 0.000 0.429 210 N N 3.615 122.379 118.700 0.106 0.000 2.272 210 N HA 0.720 5.463 4.740 0.007 0.000 0.305 210 N C -1.100 174.493 175.510 0.139 0.000 1.103 210 N CA -0.627 52.480 53.050 0.095 0.000 0.791 210 N CB 2.166 40.718 38.487 0.107 0.000 1.356 210 N HN 0.540 nan 8.380 nan 0.000 0.486 211 L N 1.962 123.232 121.223 0.078 0.000 2.556 211 L HA 0.447 4.791 4.340 0.007 0.000 0.243 211 L C -2.442 174.479 176.870 0.085 0.000 1.331 211 L CA -1.667 53.226 54.840 0.088 0.000 0.927 211 L CB 0.892 42.985 42.059 0.057 0.000 1.219 211 L HN 0.258 nan 8.230 nan 0.000 0.490 212 P HA 0.035 nan 4.420 nan 0.000 0.264 212 P C 1.103 178.454 177.300 0.086 0.000 1.183 212 P CA 0.967 64.125 63.100 0.097 0.000 0.763 212 P CB 0.901 32.676 31.700 0.125 0.000 0.807 213 G N 2.009 110.856 108.800 0.078 0.000 2.284 213 G HA2 -0.281 3.683 3.960 0.007 0.000 0.261 213 G HA3 -0.281 3.683 3.960 0.007 0.000 0.261 213 G C 0.455 175.386 174.900 0.051 0.000 0.997 213 G CA 0.153 45.297 45.100 0.074 0.000 0.621 213 G HN 0.882 nan 8.290 nan 0.000 0.534 214 A N 0.405 123.253 122.820 0.046 0.000 2.362 214 A HA 0.792 5.116 4.320 0.007 0.000 0.276 214 A C 0.753 178.351 177.584 0.024 0.000 1.153 214 A CA 0.951 53.011 52.037 0.037 0.000 0.813 214 A CB 0.815 19.845 19.000 0.049 0.000 1.081 214 A HN 1.980 nan 8.150 nan 0.000 0.507 215 A N 3.429 126.261 122.820 0.020 0.000 2.915 215 A HA 0.467 4.791 4.320 0.007 0.000 0.292 215 A C 0.591 178.183 177.584 0.013 0.000 1.632 215 A CA -0.055 51.985 52.037 0.005 0.000 1.337 215 A CB -1.320 17.681 19.000 0.002 0.000 1.111 215 A HN 1.944 nan 8.150 nan 0.000 0.569 216 V N 0.708 120.603 119.914 -0.032 0.000 2.694 216 V HA 0.194 4.318 4.120 0.007 0.000 0.306 216 V C 0.462 176.510 176.094 -0.077 0.000 1.054 216 V CA 0.508 62.751 62.300 -0.095 0.000 1.161 216 V CB 0.570 32.197 31.823 -0.328 0.000 0.916 216 V HN 0.780 nan 8.190 nan 0.000 0.490 217 D N 2.754 123.155 120.400 0.001 0.000 2.402 217 D HA 0.208 4.852 4.640 0.007 0.000 0.216 217 D C 0.433 176.720 176.300 -0.021 0.000 1.128 217 D CA -0.346 53.666 54.000 0.021 0.000 0.833 217 D CB -0.181 40.678 40.800 0.099 0.000 0.971 217 D HN 0.597 nan 8.370 nan 0.000 0.503 218 L N 0.299 121.432 121.223 -0.150 0.000 2.482 218 L HA 0.251 4.595 4.340 0.007 0.000 0.273 218 L C -1.705 175.122 176.870 -0.070 0.000 1.228 218 L CA -1.618 53.144 54.840 -0.129 0.000 0.827 218 L CB -0.201 41.700 42.059 -0.263 0.000 1.099 218 L HN -0.100 nan 8.230 nan 0.000 0.494 219 P HA 0.072 nan 4.420 nan 0.000 0.271 219 P C 0.018 177.313 177.300 -0.009 0.000 1.216 219 P CA -0.148 62.945 63.100 -0.011 0.000 0.776 219 P CB 1.008 32.710 31.700 0.004 0.000 0.881 220 A N 3.080 125.901 122.820 0.002 0.000 1.892 220 A HA -0.080 4.244 4.320 0.007 0.000 0.218 220 A C 0.777 178.375 177.584 0.023 0.000 1.188 220 A CA 1.636 53.681 52.037 0.013 0.000 0.631 220 A CB -0.710 18.297 19.000 0.012 0.000 0.822 220 A HN 0.434 nan 8.150 nan 0.000 0.447 221 V N 1.122 121.049 119.914 0.021 0.000 2.357 221 V HA 0.361 4.485 4.120 0.007 0.000 0.281 221 V C 0.340 176.449 176.094 0.025 0.000 1.015 221 V CA -0.299 62.016 62.300 0.025 0.000 0.827 221 V CB 0.784 32.620 31.823 0.023 0.000 1.018 221 V HN 0.589 nan 8.190 nan 0.000 0.432 222 S N 2.654 118.371 115.700 0.028 0.000 2.617 222 S HA 0.217 4.691 4.470 0.007 0.000 0.259 222 S C 1.127 175.749 174.600 0.036 0.000 1.301 222 S CA 0.269 58.487 58.200 0.029 0.000 0.984 222 S CB 1.295 64.513 63.200 0.030 0.000 0.954 222 S HN 0.679 nan 8.310 nan 0.000 0.572 223 E N 0.874 121.097 120.200 0.038 0.000 2.077 223 E HA -0.153 4.201 4.350 0.007 0.000 0.193 223 E C 1.986 178.616 176.600 0.050 0.000 0.989 223 E CA 1.869 58.293 56.400 0.041 0.000 0.800 223 E CB -0.399 29.324 29.700 0.039 0.000 0.746 223 E HN 0.774 nan 8.360 nan 0.000 0.452 224 K N 0.038 120.470 120.400 0.053 0.000 2.057 224 K HA -0.175 4.149 4.320 0.007 0.000 0.207 224 K C 1.470 178.120 176.600 0.085 0.000 1.049 224 K CA 1.825 58.154 56.287 0.069 0.000 0.931 224 K CB -0.151 32.392 32.500 0.072 0.000 0.714 224 K HN 0.076 nan 8.250 nan 0.000 0.440 225 D N 0.789 121.227 120.400 0.064 0.000 2.144 225 D HA -0.152 4.492 4.640 0.007 0.000 0.199 225 D C 1.900 178.222 176.300 0.037 0.000 0.984 225 D CA 1.113 55.140 54.000 0.044 0.000 0.834 225 D CB -0.103 40.718 40.800 0.035 0.000 0.955 225 D HN 0.336 nan 8.370 nan 0.000 0.465 226 I N 0.870 121.467 120.570 0.046 0.000 2.226 226 I HA -0.258 3.916 4.170 0.007 0.000 0.245 226 I C 2.419 178.579 176.117 0.073 0.000 1.100 226 I CA 0.898 62.226 61.300 0.047 0.000 1.374 226 I CB -0.178 37.849 38.000 0.045 0.000 1.057 226 I HN -0.035 nan 8.210 nan 0.000 0.413 227 Q N 0.662 120.524 119.800 0.103 0.000 2.050 227 Q HA -0.217 4.127 4.340 0.007 0.000 0.202 227 Q C 1.827 177.979 176.000 0.253 0.000 0.980 227 Q CA 1.607 57.518 55.803 0.180 0.000 0.840 227 Q CB -0.529 28.307 28.738 0.164 0.000 0.898 227 Q HN 0.532 nan 8.270 nan 0.000 0.424 228 D N 0.491 121.000 120.400 0.182 0.000 2.117 228 D HA -0.082 4.562 4.640 0.007 0.000 0.198 228 D C 2.194 178.434 176.300 -0.100 0.000 0.982 228 D CA 0.670 54.684 54.000 0.023 0.000 0.828 228 D CB -0.195 40.560 40.800 -0.074 0.000 0.967 228 D HN 0.192 nan 8.370 nan 0.000 0.464 229 L N 0.509 121.697 121.223 -0.059 0.000 2.093 229 L HA -0.125 4.219 4.340 0.007 0.000 0.208 229 L C 2.371 179.228 176.870 -0.022 0.000 1.085 229 L CA 0.845 55.641 54.840 -0.072 0.000 0.755 229 L CB -0.268 41.764 42.059 -0.045 0.000 0.904 229 L HN -0.106 nan 8.230 nan 0.000 0.435 230 K N -0.093 120.330 120.400 0.039 0.000 2.063 230 K HA -0.196 4.128 4.320 0.007 0.000 0.208 230 K C 2.045 178.684 176.600 0.064 0.000 1.048 230 K CA 1.531 57.851 56.287 0.056 0.000 0.928 230 K CB -0.630 31.928 32.500 0.097 0.000 0.713 230 K HN 0.164 nan 8.250 nan 0.000 0.442 231 F N 1.323 121.220 119.950 -0.087 0.000 2.134 231 F HA -0.139 4.391 4.527 0.006 0.000 0.299 231 F C 2.115 177.818 175.800 -0.161 0.000 1.097 231 F CA 1.865 59.775 58.000 -0.151 0.000 1.264 231 F CB -0.668 38.091 39.000 -0.401 0.000 1.001 231 F HN 0.086 nan 8.300 nan 0.000 0.479 232 G N 0.030 108.767 108.800 -0.106 0.000 2.446 232 G HA2 -0.249 3.715 3.960 0.007 0.000 0.217 232 G HA3 -0.249 3.715 3.960 0.007 0.000 0.217 232 G C 1.753 176.535 174.900 -0.197 0.000 1.168 232 G CA 1.346 46.322 45.100 -0.206 0.000 0.771 232 G HN 0.350 nan 8.290 nan 0.000 0.551 233 V N 0.823 120.657 119.914 -0.133 0.000 2.295 233 V HA -0.190 3.934 4.120 0.007 0.000 0.246 233 V C 2.683 178.699 176.094 -0.129 0.000 1.049 233 V CA 2.303 64.541 62.300 -0.103 0.000 1.024 233 V CB -0.619 31.169 31.823 -0.058 0.000 0.648 233 V HN 0.490 nan 8.190 nan 0.000 0.447 234 E N -0.271 119.835 120.200 -0.156 0.000 2.118 234 E HA -0.237 4.117 4.350 0.007 0.000 0.195 234 E C 2.155 178.610 176.600 -0.243 0.000 0.992 234 E CA 1.115 57.412 56.400 -0.172 0.000 0.804 234 E CB -0.135 29.468 29.700 -0.163 0.000 0.741 234 E HN 0.559 nan 8.360 nan 0.000 0.458 235 Q N 0.430 120.001 119.800 -0.382 0.000 2.444 235 Q HA -0.051 4.293 4.340 0.007 0.000 0.206 235 Q C -0.153 175.731 176.000 -0.193 0.000 0.948 235 Q CA 0.429 56.020 55.803 -0.353 0.000 0.946 235 Q CB 0.279 28.683 28.738 -0.556 0.000 1.027 235 Q HN 0.192 nan 8.270 nan 0.000 0.513 236 D N 0.090 120.397 120.400 -0.155 0.000 2.716 236 D HA -0.140 4.504 4.640 0.007 0.000 0.239 236 D C -0.270 175.980 176.300 -0.083 0.000 1.125 236 D CA 0.545 54.488 54.000 -0.095 0.000 0.681 236 D CB -1.289 39.471 40.800 -0.066 0.000 1.070 236 D HN 0.143 nan 8.370 nan 0.000 0.432 237 V N -2.585 117.265 119.914 -0.107 0.000 3.051 237 V HA 0.306 4.430 4.120 0.007 0.000 0.306 237 V C 1.432 177.484 176.094 -0.071 0.000 1.083 237 V CA 0.355 62.598 62.300 -0.095 0.000 1.104 237 V CB 1.278 33.023 31.823 -0.131 0.000 1.027 237 V HN 0.074 nan 8.190 nan 0.000 0.483 238 D N 2.280 122.643 120.400 -0.061 0.000 2.271 238 D HA 0.162 4.805 4.640 0.007 0.000 0.206 238 D C 0.636 176.914 176.300 -0.037 0.000 0.967 238 D CA 1.442 55.425 54.000 -0.028 0.000 0.867 238 D CB 0.459 41.262 40.800 0.006 0.000 0.960 238 D HN 0.819 nan 8.370 nan 0.000 0.509 239 M N -1.476 118.063 119.600 -0.101 0.000 2.682 239 M HA 0.472 4.956 4.480 0.007 0.000 0.272 239 M C -1.871 174.295 176.300 -0.224 0.000 1.232 239 M CA -0.922 54.314 55.300 -0.106 0.000 0.849 239 M CB 2.874 35.450 32.600 -0.041 0.000 1.695 239 M HN -0.428 nan 8.290 nan 0.000 0.481 240 V N 2.164 122.001 119.914 -0.129 0.000 2.540 240 V HA 0.570 4.694 4.120 0.007 0.000 0.302 240 V C -1.431 174.711 176.094 0.080 0.000 1.035 240 V CA -0.371 61.848 62.300 -0.135 0.000 0.873 240 V CB 1.957 33.735 31.823 -0.075 0.000 0.992 240 V HN 0.669 nan 8.190 nan 0.000 0.428 241 F N 3.529 123.448 119.950 -0.052 0.000 2.334 241 F HA 0.645 5.177 4.527 0.007 0.000 0.367 241 F C 0.721 176.483 175.800 -0.063 0.000 1.115 241 F CA -1.535 56.433 58.000 -0.053 0.000 1.116 241 F CB 1.041 40.014 39.000 -0.045 0.000 1.230 241 F HN 0.517 nan 8.300 nan 0.000 0.484 242 A N 2.820 125.709 122.820 0.115 0.000 2.347 242 A HA 0.516 4.839 4.320 0.007 0.000 0.287 242 A C 0.435 178.015 177.584 -0.006 0.000 1.199 242 A CA -0.320 51.740 52.037 0.039 0.000 0.851 242 A CB -0.030 18.983 19.000 0.022 0.000 1.118 242 A HN 0.603 nan 8.150 nan 0.000 0.525 243 S N 1.318 117.002 115.700 -0.027 0.000 2.564 243 S HA 0.425 4.899 4.470 0.007 0.000 0.278 243 S C 0.015 174.588 174.600 -0.045 0.000 1.333 243 S CA -0.060 58.038 58.200 -0.168 0.000 1.048 243 S CB -0.349 62.731 63.200 -0.201 0.000 0.900 243 S HN 0.746 nan 8.310 nan 0.000 0.505 244 F N -0.125 119.820 119.950 -0.007 0.000 3.067 244 F HA -0.168 4.363 4.527 0.007 0.000 0.279 244 F C 0.237 176.025 175.800 -0.020 0.000 0.945 244 F CA -0.301 57.689 58.000 -0.017 0.000 0.948 244 F CB -1.433 37.549 39.000 -0.030 0.000 0.898 244 F HN 0.393 nan 8.300 nan 0.000 0.746 245 I N 1.237 121.856 120.570 0.080 0.000 2.598 245 I HA 0.005 4.179 4.170 0.007 0.000 0.284 245 I C 1.452 177.596 176.117 0.046 0.000 1.140 245 I CA 0.618 61.943 61.300 0.042 0.000 1.420 245 I CB 0.995 38.990 38.000 -0.008 0.000 1.387 245 I HN 0.363 nan 8.210 nan 0.000 0.553 246 R N 5.141 125.658 120.500 0.028 0.000 2.344 246 R HA 0.183 4.527 4.340 0.007 0.000 0.209 246 R C -0.112 176.181 176.300 -0.011 0.000 0.886 246 R CA 0.129 56.241 56.100 0.021 0.000 1.040 246 R CB 0.596 30.907 30.300 0.019 0.000 1.114 246 R HN 0.631 nan 8.270 nan 0.000 0.547 247 K N -2.280 118.097 120.400 -0.040 0.000 2.658 247 K HA 0.462 4.786 4.320 0.007 0.000 0.293 247 K C -0.095 176.427 176.600 -0.130 0.000 1.026 247 K CA -0.296 55.950 56.287 -0.069 0.000 0.871 247 K CB 0.906 33.377 32.500 -0.049 0.000 1.524 247 K HN -0.162 nan 8.250 nan 0.000 0.400 248 A N 0.883 123.601 122.820 -0.171 0.000 1.978 248 A HA -0.191 4.133 4.320 0.007 0.000 0.220 248 A C 2.109 179.398 177.584 -0.493 0.000 1.170 248 A CA 2.471 54.304 52.037 -0.340 0.000 0.636 248 A CB -1.074 17.763 19.000 -0.272 0.000 0.810 248 A HN 0.835 nan 8.150 nan 0.000 0.448 249 S N -0.172 115.409 115.700 -0.198 0.000 2.447 249 S HA -0.148 4.326 4.470 0.007 0.000 0.233 249 S C 1.283 175.850 174.600 -0.055 0.000 1.006 249 S CA 1.343 59.512 58.200 -0.052 0.000 0.957 249 S CB -0.390 62.831 63.200 0.036 0.000 0.773 249 S HN 0.492 nan 8.310 nan 0.000 0.507 250 D N 1.691 122.040 120.400 -0.085 0.000 2.117 250 D HA 0.002 4.646 4.640 0.007 0.000 0.198 250 D C 2.116 178.383 176.300 -0.055 0.000 0.982 250 D CA 0.984 54.957 54.000 -0.044 0.000 0.828 250 D CB -0.513 40.269 40.800 -0.031 0.000 0.967 250 D HN 0.342 nan 8.370 nan 0.000 0.464 251 V N 0.725 120.559 119.914 -0.134 0.000 2.343 251 V HA -0.252 3.872 4.120 0.007 0.000 0.247 251 V C 1.988 178.064 176.094 -0.031 0.000 1.051 251 V CA 1.719 63.950 62.300 -0.115 0.000 1.036 251 V CB -0.762 30.945 31.823 -0.194 0.000 0.654 251 V HN 0.344 nan 8.190 nan 0.000 0.451 252 H N -0.050 119.012 119.070 -0.014 0.000 2.387 252 H HA -0.155 4.405 4.556 0.006 0.000 0.299 252 H C 2.445 177.769 175.328 -0.006 0.000 1.099 252 H CA 1.550 57.592 56.048 -0.011 0.000 1.315 252 H CB 0.092 29.847 29.762 -0.012 0.000 1.380 252 H HN 0.525 nan 8.280 nan 0.000 0.513 253 E N 0.431 120.697 120.200 0.109 0.000 2.051 253 E HA -0.149 4.205 4.350 0.007 0.000 0.192 253 E C 2.451 179.077 176.600 0.043 0.000 0.991 253 E CA 1.273 57.709 56.400 0.061 0.000 0.799 253 E CB -0.041 29.683 29.700 0.039 0.000 0.748 253 E HN 0.228 nan 8.360 nan 0.000 0.449 254 V N 1.554 121.487 119.914 0.033 0.000 2.287 254 V HA -0.264 3.860 4.120 0.007 0.000 0.248 254 V C 2.401 178.509 176.094 0.024 0.000 1.053 254 V CA 1.589 63.901 62.300 0.020 0.000 1.027 254 V CB -0.497 31.332 31.823 0.010 0.000 0.646 254 V HN 0.208 nan 8.190 nan 0.000 0.447 255 R N 0.202 120.727 120.500 0.042 0.000 2.083 255 R HA -0.144 4.200 4.340 0.007 0.000 0.237 255 R C 2.357 178.675 176.300 0.029 0.000 1.137 255 R CA 1.544 57.669 56.100 0.042 0.000 0.951 255 R CB -0.454 29.891 30.300 0.075 0.000 0.851 255 R HN 0.520 nan 8.270 nan 0.000 0.434 256 K N 0.023 120.443 120.400 0.034 0.000 2.057 256 K HA -0.053 4.271 4.320 0.007 0.000 0.206 256 K C 2.113 178.723 176.600 0.016 0.000 1.050 256 K CA 1.029 57.328 56.287 0.020 0.000 0.935 256 K CB -0.085 32.428 32.500 0.022 0.000 0.715 256 K HN -0.020 nan 8.250 nan 0.000 0.439 257 V N 1.912 121.837 119.914 0.018 0.000 2.358 257 V HA -0.218 3.906 4.120 0.007 0.000 0.246 257 V C 2.209 178.308 176.094 0.007 0.000 1.047 257 V CA 1.469 63.777 62.300 0.014 0.000 1.035 257 V CB -0.305 31.527 31.823 0.015 0.000 0.658 257 V HN 0.287 nan 8.190 nan 0.000 0.452 258 L N -0.465 120.760 121.223 0.003 0.000 2.141 258 L HA 0.107 4.451 4.340 0.007 0.000 0.209 258 L C 1.732 178.601 176.870 -0.002 0.000 1.094 258 L CA 0.974 55.811 54.840 -0.005 0.000 0.763 258 L CB -1.076 40.978 42.059 -0.009 0.000 0.908 258 L HN 0.575 nan 8.230 nan 0.000 0.437 259 G N 0.014 108.816 108.800 0.003 0.000 2.574 259 G HA2 -0.375 3.589 3.960 0.007 0.000 0.295 259 G HA3 -0.375 3.589 3.960 0.007 0.000 0.295 259 G C 0.765 175.664 174.900 -0.001 0.000 1.300 259 G CA 0.461 45.563 45.100 0.002 0.000 0.944 259 G HN 0.243 nan 8.290 nan 0.000 0.551 260 E N 0.230 120.429 120.200 -0.001 0.000 2.065 260 E HA -0.166 4.188 4.350 0.007 0.000 0.201 260 E C 2.680 179.278 176.600 -0.004 0.000 1.016 260 E CA 1.936 58.334 56.400 -0.003 0.000 0.818 260 E CB -0.333 29.366 29.700 -0.002 0.000 0.749 260 E HN 0.623 nan 8.360 nan 0.000 0.453 261 K N -0.916 119.481 120.400 -0.006 0.000 2.097 261 K HA -0.088 4.236 4.320 0.007 0.000 0.206 261 K C 1.832 178.424 176.600 -0.014 0.000 1.049 261 K CA 1.184 57.465 56.287 -0.010 0.000 0.933 261 K CB -0.130 32.363 32.500 -0.011 0.000 0.717 261 K HN 0.086 nan 8.250 nan 0.000 0.442 262 G N 1.845 110.637 108.800 -0.013 0.000 3.371 262 G HA2 -0.069 3.895 3.960 0.007 0.000 0.248 262 G HA3 -0.069 3.895 3.960 0.007 0.000 0.248 262 G C 0.992 175.887 174.900 -0.008 0.000 1.161 262 G CA -0.300 44.789 45.100 -0.017 0.000 0.796 262 G HN 0.280 nan 8.290 nan 0.000 0.539 263 K N 0.064 120.462 120.400 -0.003 0.000 2.211 263 K HA -0.056 4.267 4.320 0.007 0.000 0.204 263 K C 1.110 177.715 176.600 0.008 0.000 1.047 263 K CA 1.042 57.331 56.287 0.003 0.000 0.935 263 K CB -0.065 32.436 32.500 0.002 0.000 0.728 263 K HN 0.070 nan 8.250 nan 0.000 0.452 264 N N 0.769 119.472 118.700 0.006 0.000 2.270 264 N HA 0.166 4.910 4.740 0.007 0.000 0.198 264 N C -0.153 175.367 175.510 0.017 0.000 1.117 264 N CA 0.143 53.202 53.050 0.015 0.000 0.845 264 N CB 0.312 38.807 38.487 0.014 0.000 0.980 264 N HN 0.241 nan 8.380 nan 0.000 0.486 265 I N 1.845 122.418 120.570 0.005 0.000 2.371 265 I HA 0.048 4.222 4.170 0.007 0.000 0.290 265 I C 0.389 176.513 176.117 0.012 0.000 1.028 265 I CA -0.506 60.792 61.300 -0.002 0.000 1.345 265 I CB 0.683 38.667 38.000 -0.027 0.000 1.407 265 I HN -0.350 nan 8.210 nan 0.000 0.501 266 K N 7.314 127.730 120.400 0.025 0.000 2.350 266 K HA 0.415 4.739 4.320 0.007 0.000 0.279 266 K C -0.385 176.238 176.600 0.039 0.000 1.027 266 K CA -0.125 56.186 56.287 0.041 0.000 0.969 266 K CB 1.105 33.643 32.500 0.063 0.000 0.954 266 K HN 0.516 nan 8.250 nan 0.000 0.474 267 I N 4.442 125.035 120.570 0.037 0.000 2.330 267 I HA 0.175 4.349 4.170 0.007 0.000 0.289 267 I C -0.165 175.981 176.117 0.048 0.000 1.001 267 I CA -0.770 60.555 61.300 0.040 0.000 1.193 267 I CB 0.923 38.934 38.000 0.019 0.000 1.345 267 I HN 0.186 nan 8.210 nan 0.000 0.461 268 I N 5.348 125.982 120.570 0.108 0.000 2.307 268 I HA 0.213 4.387 4.170 0.007 0.000 0.289 268 I C 0.399 176.531 176.117 0.026 0.000 1.021 268 I CA -0.220 61.120 61.300 0.066 0.000 1.224 268 I CB 1.026 39.102 38.000 0.126 0.000 1.376 268 I HN 0.440 nan 8.210 nan 0.000 0.470 269 S N 6.624 122.307 115.700 -0.029 0.000 2.499 269 S HA 0.273 4.747 4.470 0.007 0.000 0.275 269 S C 0.282 174.851 174.600 -0.052 0.000 1.257 269 S CA -0.574 57.604 58.200 -0.038 0.000 1.050 269 S CB 0.596 63.758 63.200 -0.063 0.000 0.937 269 S HN 0.360 nan 8.310 nan 0.000 0.490 270 K N 2.813 123.176 120.400 -0.062 0.000 2.248 270 K HA 0.329 4.653 4.320 0.007 0.000 0.281 270 K C -0.636 175.923 176.600 -0.067 0.000 1.054 270 K CA -0.431 55.795 56.287 -0.102 0.000 0.903 270 K CB 0.583 32.988 32.500 -0.159 0.000 1.077 270 K HN 0.407 nan 8.250 nan 0.000 0.474 271 I N 4.461 125.011 120.570 -0.033 0.000 2.291 271 I HA 0.058 4.232 4.170 0.007 0.000 0.290 271 I C 0.616 176.718 176.117 -0.025 0.000 1.050 271 I CA 0.089 61.399 61.300 0.018 0.000 1.245 271 I CB 0.487 38.541 38.000 0.088 0.000 1.405 271 I HN 0.780 nan 8.210 nan 0.000 0.478 272 E N 5.277 125.473 120.200 -0.007 0.000 3.067 272 E HA 0.189 4.543 4.350 0.007 0.000 0.188 272 E C -0.303 176.359 176.600 0.102 0.000 0.964 272 E CA -0.523 55.874 56.400 -0.004 0.000 1.286 272 E CB 0.537 30.160 29.700 -0.128 0.000 1.051 272 E HN 0.639 nan 8.360 nan 0.000 0.465 273 N N -0.062 118.704 118.700 0.112 0.000 2.825 273 N HA 0.037 4.781 4.740 0.007 0.000 0.253 273 N C -0.022 175.571 175.510 0.138 0.000 1.426 273 N CA -0.590 52.537 53.050 0.128 0.000 0.851 273 N CB 1.064 39.647 38.487 0.160 0.000 1.470 273 N HN 0.042 nan 8.380 nan 0.000 0.517 274 H N -0.160 118.919 119.070 0.015 0.000 2.353 274 H HA -0.088 4.471 4.556 0.006 0.000 0.300 274 H C 1.431 176.765 175.328 0.010 0.000 1.090 274 H CA 1.905 57.953 56.048 0.001 0.000 1.327 274 H CB 0.480 30.239 29.762 -0.005 0.000 1.383 274 H HN 0.760 nan 8.280 nan 0.000 0.508 275 E N -0.267 119.982 120.200 0.081 0.000 2.110 275 E HA -0.129 4.225 4.350 0.007 0.000 0.193 275 E C 2.415 179.042 176.600 0.044 0.000 0.988 275 E CA 0.856 57.254 56.400 -0.004 0.000 0.804 275 E CB -0.229 29.465 29.700 -0.011 0.000 0.745 275 E HN 0.600 nan 8.360 nan 0.000 0.458 276 G N 0.375 109.224 108.800 0.081 0.000 2.422 276 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 276 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 276 G C 1.617 176.607 174.900 0.150 0.000 1.146 276 G CA 0.952 46.111 45.100 0.097 0.000 0.769 276 G HN 0.219 nan 8.290 nan 0.000 0.547 277 V N 0.369 120.366 119.914 0.138 0.000 2.270 277 V HA -0.116 4.008 4.120 0.007 0.000 0.245 277 V C 2.758 178.934 176.094 0.136 0.000 1.043 277 V CA 1.984 64.358 62.300 0.122 0.000 1.014 277 V CB -0.518 31.353 31.823 0.080 0.000 0.645 277 V HN 0.325 nan 8.190 nan 0.000 0.447 278 R N 0.235 120.799 120.500 0.106 0.000 2.091 278 R HA -0.122 4.222 4.340 0.007 0.000 0.238 278 R C 1.900 178.234 176.300 0.057 0.000 1.136 278 R CA 1.540 57.668 56.100 0.047 0.000 0.959 278 R CB -0.074 30.192 30.300 -0.057 0.000 0.856 278 R HN 0.439 nan 8.270 nan 0.000 0.437 279 R N -0.386 120.147 120.500 0.056 0.000 2.568 279 R HA 0.033 4.376 4.340 0.007 0.000 0.288 279 R C 1.015 177.344 176.300 0.048 0.000 1.077 279 R CA -0.335 55.785 56.100 0.033 0.000 1.102 279 R CB -0.014 30.282 30.300 -0.006 0.000 1.278 279 R HN 0.189 nan 8.270 nan 0.000 0.560 280 F N 2.178 122.110 119.950 -0.029 0.000 2.120 280 F HA -0.262 4.268 4.527 0.006 0.000 0.300 280 F C 1.539 177.318 175.800 -0.036 0.000 1.095 280 F CA 1.835 59.814 58.000 -0.034 0.000 1.249 280 F CB 0.152 39.132 39.000 -0.034 0.000 0.995 280 F HN 0.045 nan 8.300 nan 0.000 0.480 281 D N 0.243 120.626 120.400 -0.029 0.000 2.123 281 D HA -0.190 4.454 4.640 0.007 0.000 0.196 281 D C 2.219 178.406 176.300 -0.188 0.000 0.992 281 D CA 1.537 55.468 54.000 -0.115 0.000 0.833 281 D CB -0.453 40.349 40.800 0.005 0.000 0.954 281 D HN 0.488 nan 8.370 nan 0.000 0.455 282 E N 0.119 120.237 120.200 -0.136 0.000 2.038 282 E HA -0.148 4.205 4.350 0.007 0.000 0.195 282 E C 2.402 178.883 176.600 -0.198 0.000 1.000 282 E CA 0.607 56.930 56.400 -0.128 0.000 0.803 282 E CB -0.092 29.551 29.700 -0.095 0.000 0.750 282 E HN 0.285 nan 8.360 nan 0.000 0.448 283 I N 0.746 121.164 120.570 -0.254 0.000 2.163 283 I HA -0.282 3.892 4.170 0.007 0.000 0.243 283 I C 2.538 178.448 176.117 -0.345 0.000 1.085 283 I CA 0.618 61.746 61.300 -0.288 0.000 1.347 283 I CB -0.240 37.602 38.000 -0.263 0.000 1.044 283 I HN 0.171 nan 8.210 nan 0.000 0.408 284 L N 0.878 121.776 121.223 -0.541 0.000 2.046 284 L HA -0.223 4.121 4.340 0.007 0.000 0.208 284 L C 2.497 179.225 176.870 -0.237 0.000 1.077 284 L CA 1.929 56.490 54.840 -0.466 0.000 0.747 284 L CB -0.896 40.773 42.059 -0.651 0.000 0.896 284 L HN 0.242 nan 8.230 nan 0.000 0.432 285 E N 0.106 120.190 120.200 -0.193 0.000 2.085 285 E HA -0.221 4.133 4.350 0.007 0.000 0.194 285 E C 1.920 178.485 176.600 -0.059 0.000 0.994 285 E CA 1.493 57.835 56.400 -0.096 0.000 0.801 285 E CB -0.092 29.568 29.700 -0.066 0.000 0.743 285 E HN 0.605 nan 8.360 nan 0.000 0.453 286 A N 0.356 123.127 122.820 -0.082 0.000 2.123 286 A HA 0.074 4.398 4.320 0.007 0.000 0.214 286 A C 1.425 178.985 177.584 -0.040 0.000 1.152 286 A CA 0.343 52.361 52.037 -0.033 0.000 0.728 286 A CB 0.081 18.982 19.000 -0.165 0.000 0.814 286 A HN 0.168 nan 8.150 nan 0.000 0.464 287 S N -0.033 115.616 115.700 -0.086 0.000 2.693 287 S HA 0.301 4.775 4.470 0.007 0.000 0.276 287 S C 0.052 174.628 174.600 -0.041 0.000 1.192 287 S CA -0.522 57.638 58.200 -0.066 0.000 0.994 287 S CB 0.964 64.104 63.200 -0.101 0.000 1.012 287 S HN 0.374 nan 8.310 nan 0.000 0.550 288 D N 0.277 120.663 120.400 -0.023 0.000 2.346 288 D HA 0.266 4.910 4.640 0.007 0.000 0.206 288 D C 0.793 177.064 176.300 -0.050 0.000 1.001 288 D CA 0.542 54.537 54.000 -0.009 0.000 0.871 288 D CB 0.454 41.265 40.800 0.019 0.000 0.943 288 D HN 0.637 nan 8.370 nan 0.000 0.518 289 G N -0.184 108.577 108.800 -0.066 0.000 2.495 289 G HA2 0.458 4.422 3.960 0.007 0.000 0.294 289 G HA3 0.458 4.422 3.960 0.007 0.000 0.294 289 G C -1.765 173.085 174.900 -0.083 0.000 1.397 289 G CA -0.588 44.452 45.100 -0.100 0.000 0.790 289 G HN -0.086 nan 8.290 nan 0.000 0.486 290 I N 0.472 120.994 120.570 -0.080 0.000 2.730 290 I HA 0.565 4.739 4.170 0.007 0.000 0.298 290 I C -0.475 175.578 176.117 -0.107 0.000 1.089 290 I CA -0.719 60.555 61.300 -0.044 0.000 1.041 290 I CB 2.125 40.188 38.000 0.104 0.000 1.235 290 I HN 0.623 nan 8.210 nan 0.000 0.423 291 M N 5.162 124.685 119.600 -0.128 0.000 2.253 291 M HA 0.446 4.930 4.480 0.007 0.000 0.314 291 M C -1.555 174.670 176.300 -0.125 0.000 1.019 291 M CA -0.697 54.483 55.300 -0.200 0.000 0.932 291 M CB 1.874 34.266 32.600 -0.346 0.000 1.606 291 M HN 0.262 nan 8.290 nan 0.000 0.430 292 V N 5.067 124.910 119.914 -0.118 0.000 2.313 292 V HA 0.289 4.413 4.120 0.007 0.000 0.252 292 V C 0.543 176.572 176.094 -0.108 0.000 1.112 292 V CA -0.360 61.880 62.300 -0.099 0.000 0.984 292 V CB 0.179 31.944 31.823 -0.098 0.000 1.157 292 V HN 0.868 nan 8.190 nan 0.000 0.493 293 A N 5.542 128.294 122.820 -0.113 0.000 2.922 293 A HA 0.336 4.660 4.320 0.007 0.000 0.298 293 A C 1.381 178.911 177.584 -0.090 0.000 1.588 293 A CA -0.421 51.544 52.037 -0.120 0.000 1.288 293 A CB -0.330 18.570 19.000 -0.166 0.000 1.130 293 A HN 0.871 nan 8.150 nan 0.000 0.557 294 R N 1.408 121.865 120.500 -0.071 0.000 2.237 294 R HA -0.064 4.280 4.340 0.007 0.000 0.219 294 R C 2.102 178.376 176.300 -0.042 0.000 1.080 294 R CA 1.153 57.221 56.100 -0.054 0.000 0.995 294 R CB -0.070 30.206 30.300 -0.041 0.000 0.875 294 R HN 0.653 nan 8.270 nan 0.000 0.462 295 G N 1.393 110.170 108.800 -0.039 0.000 2.524 295 G HA2 -0.261 3.703 3.960 0.007 0.000 0.215 295 G HA3 -0.261 3.703 3.960 0.007 0.000 0.215 295 G C 0.979 175.868 174.900 -0.018 0.000 1.239 295 G CA 0.963 46.050 45.100 -0.022 0.000 0.798 295 G HN 0.178 nan 8.290 nan 0.000 0.557 296 D N 0.081 120.475 120.400 -0.011 0.000 2.144 296 D HA -0.089 4.555 4.640 0.007 0.000 0.199 296 D C 2.482 178.791 176.300 0.014 0.000 0.984 296 D CA 0.680 54.703 54.000 0.039 0.000 0.834 296 D CB -0.131 40.736 40.800 0.112 0.000 0.955 296 D HN 0.153 nan 8.370 nan 0.000 0.465 297 L N 1.189 122.402 121.223 -0.018 0.000 2.042 297 L HA -0.074 4.270 4.340 0.007 0.000 0.210 297 L C 2.191 179.027 176.870 -0.057 0.000 1.076 297 L CA 1.992 56.814 54.840 -0.031 0.000 0.749 297 L CB -0.954 41.075 42.059 -0.051 0.000 0.893 297 L HN 0.011 nan 8.230 nan 0.000 0.432 298 G N -1.082 107.682 108.800 -0.060 0.000 2.776 298 G HA2 -0.068 3.896 3.960 0.007 0.000 0.209 298 G HA3 -0.068 3.896 3.960 0.007 0.000 0.209 298 G C 1.309 176.138 174.900 -0.118 0.000 1.145 298 G CA 0.583 45.638 45.100 -0.075 0.000 0.791 298 G HN 0.383 nan 8.290 nan 0.000 0.530 299 I N -0.224 120.267 120.570 -0.131 0.000 3.172 299 I HA 0.141 4.315 4.170 0.007 0.000 0.278 299 I C 2.285 178.263 176.117 -0.231 0.000 1.174 299 I CA 0.476 61.627 61.300 -0.250 0.000 1.445 299 I CB -0.358 37.526 38.000 -0.194 0.000 1.175 299 I HN 0.046 nan 8.210 nan 0.000 0.447 300 E N 1.603 121.742 120.200 -0.102 0.000 2.110 300 E HA -0.022 4.332 4.350 0.007 0.000 0.193 300 E C 0.807 177.360 176.600 -0.078 0.000 0.988 300 E CA 0.809 57.180 56.400 -0.048 0.000 0.804 300 E CB 0.038 29.748 29.700 0.016 0.000 0.745 300 E HN 0.595 nan 8.360 nan 0.000 0.458 301 I N -4.120 116.382 120.570 -0.115 0.000 3.002 301 I HA 0.533 4.707 4.170 0.007 0.000 0.310 301 I C -2.494 173.543 176.117 -0.133 0.000 1.087 301 I CA -3.120 58.087 61.300 -0.156 0.000 1.017 301 I CB 2.144 40.009 38.000 -0.224 0.000 1.226 301 I HN -0.335 nan 8.210 nan 0.000 0.443 302 P HA 0.017 nan 4.420 nan 0.000 0.261 302 P C 0.530 177.790 177.300 -0.067 0.000 1.183 302 P CA 0.304 63.355 63.100 -0.080 0.000 0.761 302 P CB 0.932 32.596 31.700 -0.060 0.000 0.785 303 A N 4.658 127.446 122.820 -0.054 0.000 1.958 303 A HA -0.270 4.054 4.320 0.007 0.000 0.221 303 A C 1.646 179.242 177.584 0.020 0.000 1.178 303 A CA 1.930 53.950 52.037 -0.028 0.000 0.642 303 A CB -0.959 18.027 19.000 -0.024 0.000 0.816 303 A HN 0.600 nan 8.150 nan 0.000 0.453 304 E N 0.205 120.426 120.200 0.035 0.000 2.409 304 E HA -0.085 4.269 4.350 0.007 0.000 0.198 304 E C 1.463 178.160 176.600 0.161 0.000 1.024 304 E CA 1.229 57.696 56.400 0.112 0.000 0.861 304 E CB -0.172 29.583 29.700 0.090 0.000 0.788 304 E HN 0.687 nan 8.360 nan 0.000 0.521 305 K N 0.148 120.551 120.400 0.005 0.000 2.367 305 K HA 0.142 4.466 4.320 0.007 0.000 0.194 305 K C 1.494 177.951 176.600 -0.239 0.000 1.027 305 K CA 0.047 56.242 56.287 -0.153 0.000 1.075 305 K CB 0.515 32.913 32.500 -0.169 0.000 0.845 305 K HN -0.031 nan 8.250 nan 0.000 0.529 306 V N 1.938 121.798 119.914 -0.090 0.000 2.287 306 V HA -0.295 3.829 4.120 0.007 0.000 0.248 306 V C 2.103 178.129 176.094 -0.114 0.000 1.053 306 V CA 2.078 64.324 62.300 -0.089 0.000 1.027 306 V CB -0.687 31.127 31.823 -0.016 0.000 0.646 306 V HN 0.375 nan 8.190 nan 0.000 0.447 307 F N -0.025 119.885 119.950 -0.066 0.000 2.250 307 F HA -0.118 4.411 4.527 0.004 0.000 0.301 307 F C 1.913 177.670 175.800 -0.073 0.000 1.077 307 F CA 1.411 59.373 58.000 -0.063 0.000 1.348 307 F CB -1.075 37.897 39.000 -0.048 0.000 1.040 307 F HN 0.082 nan 8.300 nan 0.000 0.509 308 L N 0.783 121.302 121.223 -1.173 0.000 2.027 308 L HA -0.076 4.268 4.340 0.007 0.000 0.206 308 L C 3.013 179.633 176.870 -0.417 0.000 1.074 308 L CA 1.207 55.539 54.840 -0.847 0.000 0.745 308 L CB -1.149 40.420 42.059 -0.816 0.000 0.898 308 L HN 0.323 nan 8.230 nan 0.000 0.433 309 A N -0.609 122.001 122.820 -0.352 0.000 1.933 309 A HA -0.269 4.055 4.320 0.007 0.000 0.218 309 A C 2.255 179.687 177.584 -0.253 0.000 1.175 309 A CA 1.792 53.667 52.037 -0.271 0.000 0.628 309 A CB -0.552 18.317 19.000 -0.218 0.000 0.814 309 A HN 0.510 nan 8.150 nan 0.000 0.444 310 Q N -0.093 119.591 119.800 -0.194 0.000 2.020 310 Q HA -0.214 4.130 4.340 0.007 0.000 0.202 310 Q C 1.933 177.850 176.000 -0.139 0.000 0.982 310 Q CA 1.994 57.713 55.803 -0.140 0.000 0.838 310 Q CB -0.162 28.539 28.738 -0.062 0.000 0.899 310 Q HN 0.652 nan 8.270 nan 0.000 0.423 311 K N -0.026 120.306 120.400 -0.113 0.000 2.147 311 K HA -0.127 4.197 4.320 0.007 0.000 0.205 311 K C 2.167 178.686 176.600 -0.136 0.000 1.049 311 K CA 1.278 57.512 56.287 -0.088 0.000 0.936 311 K CB -0.185 32.296 32.500 -0.031 0.000 0.722 311 K HN 0.324 nan 8.250 nan 0.000 0.446 312 M N 0.725 120.207 119.600 -0.196 0.000 2.086 312 M HA -0.152 4.332 4.480 0.007 0.000 0.261 312 M C 1.903 178.014 176.300 -0.314 0.000 1.067 312 M CA 1.835 56.997 55.300 -0.230 0.000 1.116 312 M CB -0.227 32.212 32.600 -0.268 0.000 1.348 312 M HN 0.195 nan 8.290 nan 0.000 0.407 313 M N -0.420 118.911 119.600 -0.447 0.000 2.175 313 M HA -0.164 4.320 4.480 0.007 0.000 0.264 313 M C 2.121 178.295 176.300 -0.209 0.000 1.063 313 M CA 1.326 56.266 55.300 -0.600 0.000 1.119 313 M CB -0.429 31.779 32.600 -0.654 0.000 1.377 313 M HN 0.255 nan 8.290 nan 0.000 0.415 314 I N -0.123 120.360 120.570 -0.145 0.000 2.252 314 I HA -0.166 4.008 4.170 0.007 0.000 0.245 314 I C 2.613 178.702 176.117 -0.048 0.000 1.102 314 I CA 1.321 62.579 61.300 -0.071 0.000 1.385 314 I CB -0.885 37.078 38.000 -0.061 0.000 1.064 314 I HN 0.343 nan 8.210 nan 0.000 0.414 315 G N 0.821 109.581 108.800 -0.066 0.000 2.446 315 G HA2 -0.226 3.738 3.960 0.007 0.000 0.217 315 G HA3 -0.226 3.738 3.960 0.007 0.000 0.217 315 G C 1.813 176.705 174.900 -0.013 0.000 1.168 315 G CA 0.454 45.528 45.100 -0.044 0.000 0.771 315 G HN 0.285 nan 8.290 nan 0.000 0.551 316 R N -0.586 119.915 120.500 0.002 0.000 2.092 316 R HA -0.039 4.305 4.340 0.007 0.000 0.231 316 R C 2.688 179.057 176.300 0.114 0.000 1.119 316 R CA 1.230 57.386 56.100 0.094 0.000 0.970 316 R CB -0.682 29.756 30.300 0.230 0.000 0.864 316 R HN 0.390 nan 8.270 nan 0.000 0.440 317 C N 0.934 120.306 119.300 0.120 0.000 2.446 317 C HA -0.030 4.434 4.460 0.007 0.000 0.277 317 C C 2.282 177.284 174.990 0.020 0.000 1.275 317 C CA 0.487 59.551 59.018 0.077 0.000 1.727 317 C CB -1.032 26.746 27.740 0.062 0.000 2.010 317 C HN 0.496 nan 8.230 nan 0.000 0.486 318 N N 0.744 119.448 118.700 0.007 0.000 2.104 318 N HA -0.137 4.607 4.740 0.007 0.000 0.190 318 N C 1.924 177.424 175.510 -0.016 0.000 1.024 318 N CA 0.987 54.032 53.050 -0.008 0.000 0.853 318 N CB -0.613 37.868 38.487 -0.009 0.000 1.008 318 N HN 0.561 nan 8.380 nan 0.000 0.424 319 R N 0.840 121.337 120.500 -0.006 0.000 2.096 319 R HA 0.019 4.363 4.340 0.007 0.000 0.235 319 R C 1.486 177.778 176.300 -0.012 0.000 1.127 319 R CA 1.437 57.530 56.100 -0.011 0.000 0.968 319 R CB -0.178 30.124 30.300 0.004 0.000 0.861 319 R HN 0.176 nan 8.270 nan 0.000 0.440 320 A N -0.244 122.577 122.820 0.003 0.000 2.169 320 A HA 0.205 4.529 4.320 0.007 0.000 0.212 320 A C 1.434 179.018 177.584 -0.000 0.000 1.153 320 A CA 0.825 52.863 52.037 0.002 0.000 0.756 320 A CB -0.119 18.884 19.000 0.006 0.000 0.813 320 A HN 0.596 nan 8.150 nan 0.000 0.471 321 G N -0.694 108.102 108.800 -0.007 0.000 2.143 321 G HA2 -0.249 3.715 3.960 0.007 0.000 0.248 321 G HA3 -0.249 3.715 3.960 0.007 0.000 0.248 321 G C 0.065 175.002 174.900 0.062 0.000 0.991 321 G CA 0.593 45.703 45.100 0.017 0.000 0.689 321 G HN 0.558 nan 8.290 nan 0.000 0.522 322 K N 0.597 121.000 120.400 0.005 0.000 2.182 322 K HA 0.464 4.788 4.320 0.007 0.000 0.262 322 K C -2.552 173.957 176.600 -0.152 0.000 0.957 322 K CA -2.199 54.057 56.287 -0.052 0.000 0.842 322 K CB 1.833 34.306 32.500 -0.046 0.000 1.099 322 K HN -0.063 nan 8.250 nan 0.000 0.438 323 P HA -0.094 nan 4.420 nan 0.000 0.264 323 P C -1.043 176.133 177.300 -0.208 0.000 1.183 323 P CA -0.071 62.787 63.100 -0.404 0.000 0.763 323 P CB 0.547 31.880 31.700 -0.611 0.000 0.807 324 V N 5.724 125.544 119.914 -0.157 0.000 2.638 324 V HA 0.488 4.612 4.120 0.007 0.000 0.306 324 V C -0.785 175.238 176.094 -0.118 0.000 1.052 324 V CA -0.818 61.418 62.300 -0.106 0.000 0.885 324 V CB 1.354 33.145 31.823 -0.052 0.000 0.999 324 V HN 0.289 nan 8.190 nan 0.000 0.424 325 I N 6.438 126.922 120.570 -0.144 0.000 2.354 325 I HA 0.431 4.605 4.170 0.007 0.000 0.292 325 I C -0.099 175.939 176.117 -0.131 0.000 0.989 325 I CA -0.315 60.891 61.300 -0.156 0.000 1.188 325 I CB 1.532 39.377 38.000 -0.259 0.000 1.342 325 I HN 0.636 nan 8.210 nan 0.000 0.457 326 C N 6.749 125.991 119.300 -0.096 0.000 2.307 326 C HA 0.871 5.335 4.460 0.007 0.000 0.340 326 C C 0.402 175.346 174.990 -0.077 0.000 1.275 326 C CA -0.114 58.857 59.018 -0.077 0.000 1.811 326 C CB -0.653 27.058 27.740 -0.049 0.000 2.372 326 C HN 0.872 nan 8.230 nan 0.000 0.531 327 A N 4.473 127.244 122.820 -0.081 0.000 2.479 327 A HA 0.929 5.253 4.320 0.007 0.000 0.296 327 A C -0.102 177.454 177.584 -0.047 0.000 1.121 327 A CA -0.150 51.844 52.037 -0.071 0.000 0.743 327 A CB 0.966 19.902 19.000 -0.107 0.000 1.323 327 A HN 1.454 nan 8.150 nan 0.000 0.415 328 T N 0.993 115.531 114.554 -0.028 0.000 0.567 328 T HA -0.103 4.250 4.350 0.007 0.000 0.771 328 T C 0.119 174.816 174.700 -0.005 0.000 0.992 328 T CA 0.900 62.992 62.100 -0.014 0.000 4.062 328 T CB -1.271 67.583 68.868 -0.024 0.000 2.294 328 T HN 1.517 nan 8.240 nan 0.000 0.396 329 Q N 0.011 119.815 119.800 0.006 0.000 2.481 329 Q HA -0.275 4.069 4.340 0.007 0.000 0.258 329 Q C 1.567 177.571 176.000 0.008 0.000 0.961 329 Q CA 1.475 57.284 55.803 0.010 0.000 1.121 329 Q CB -1.066 27.677 28.738 0.008 0.000 1.503 329 Q HN 0.840 nan 8.270 nan 0.000 0.544 330 M N -0.630 118.974 119.600 0.006 0.000 2.159 330 M HA -0.120 4.364 4.480 0.007 0.000 0.263 330 M C 1.084 177.389 176.300 0.009 0.000 1.063 330 M CA 1.523 56.826 55.300 0.005 0.000 1.110 330 M CB 0.147 32.749 32.600 0.003 0.000 1.374 330 M HN 0.261 nan 8.290 nan 0.000 0.411 331 L N -0.617 120.615 121.223 0.016 0.000 3.193 331 L HA 0.168 4.512 4.340 0.007 0.000 0.305 331 L C 1.086 177.972 176.870 0.026 0.000 1.299 331 L CA -0.469 54.382 54.840 0.018 0.000 0.904 331 L CB 0.309 42.381 42.059 0.021 0.000 1.331 331 L HN 0.020 nan 8.230 nan 0.000 0.588 332 E N 1.155 121.369 120.200 0.024 0.000 2.086 332 E HA -0.265 4.089 4.350 0.007 0.000 0.205 332 E C 2.201 178.823 176.600 0.036 0.000 1.027 332 E CA 2.149 58.566 56.400 0.030 0.000 0.830 332 E CB 0.010 29.724 29.700 0.024 0.000 0.751 332 E HN 0.588 nan 8.360 nan 0.000 0.456 333 S N 0.012 115.730 115.700 0.030 0.000 2.440 333 S HA -0.131 4.343 4.470 0.007 0.000 0.238 333 S C 1.906 176.536 174.600 0.050 0.000 1.010 333 S CA 1.058 59.278 58.200 0.033 0.000 0.972 333 S CB -0.347 62.864 63.200 0.019 0.000 0.774 333 S HN 0.230 nan 8.310 nan 0.000 0.501 334 M N 0.532 120.163 119.600 0.052 0.000 2.686 334 M HA 0.217 4.701 4.480 0.007 0.000 0.246 334 M C 1.429 177.820 176.300 0.152 0.000 1.096 334 M CA 0.511 55.861 55.300 0.084 0.000 1.076 334 M CB -0.529 32.107 32.600 0.061 0.000 1.504 334 M HN 0.358 nan 8.290 nan 0.000 0.524 335 I N 0.148 120.784 120.570 0.109 0.000 2.493 335 I HA -0.248 3.926 4.170 0.007 0.000 0.254 335 I C 2.125 178.315 176.117 0.121 0.000 1.160 335 I CA 1.085 62.444 61.300 0.097 0.000 1.445 335 I CB -0.074 37.963 38.000 0.061 0.000 1.086 335 I HN 0.234 nan 8.210 nan 0.000 0.433 336 K N 0.098 120.587 120.400 0.148 0.000 2.435 336 K HA 0.277 4.601 4.320 0.007 0.000 0.199 336 K C 0.208 176.982 176.600 0.289 0.000 1.153 336 K CA 0.343 56.732 56.287 0.170 0.000 0.974 336 K CB 0.686 33.245 32.500 0.097 0.000 0.997 336 K HN 0.172 nan 8.250 nan 0.000 0.547 337 K N 1.310 121.832 120.400 0.203 0.000 2.267 337 K HA 0.251 4.575 4.320 0.007 0.000 0.246 337 K C -2.099 174.332 176.600 -0.282 0.000 0.954 337 K CA -1.936 54.371 56.287 0.032 0.000 0.824 337 K CB 2.066 34.559 32.500 -0.012 0.000 1.167 337 K HN -0.268 nan 8.250 nan 0.000 0.431 338 P HA -0.041 nan 4.420 nan 0.000 0.241 338 P C -0.439 176.644 177.300 -0.362 0.000 1.191 338 P CA 0.693 63.234 63.100 -0.932 0.000 0.771 338 P CB 0.562 31.677 31.700 -0.976 0.000 0.929 339 R N 0.503 120.874 120.500 -0.215 0.000 2.744 339 R HA 0.509 4.853 4.340 0.007 0.000 0.279 339 R C -2.639 173.620 176.300 -0.068 0.000 0.977 339 R CA -2.405 53.627 56.100 -0.114 0.000 0.906 339 R CB 1.184 31.430 30.300 -0.090 0.000 1.197 339 R HN 0.042 nan 8.270 nan 0.000 0.463 340 P HA 0.164 nan 4.420 nan 0.000 0.280 340 P C -0.209 177.080 177.300 -0.018 0.000 1.272 340 P CA -0.300 62.788 63.100 -0.020 0.000 0.819 340 P CB 0.775 32.468 31.700 -0.012 0.000 1.122 341 T N -0.919 113.629 114.554 -0.011 0.000 2.788 341 T HA 0.201 4.555 4.350 0.007 0.000 0.287 341 T C 1.499 176.192 174.700 -0.012 0.000 1.007 341 T CA -0.601 61.493 62.100 -0.011 0.000 1.005 341 T CB 0.416 69.280 68.868 -0.007 0.000 1.012 341 T HN 0.203 nan 8.240 nan 0.000 0.530 342 R N 0.832 121.325 120.500 -0.013 0.000 2.115 342 R HA 0.052 4.396 4.340 0.007 0.000 0.230 342 R C 2.643 178.935 176.300 -0.014 0.000 1.111 342 R CA 1.392 57.484 56.100 -0.014 0.000 0.976 342 R CB -1.799 28.491 30.300 -0.016 0.000 0.870 342 R HN 0.845 nan 8.270 nan 0.000 0.445 343 A N 1.434 124.246 122.820 -0.013 0.000 1.972 343 A HA -0.157 4.167 4.320 0.007 0.000 0.219 343 A C 1.975 179.553 177.584 -0.010 0.000 1.169 343 A CA 1.310 53.338 52.037 -0.015 0.000 0.635 343 A CB -0.231 18.760 19.000 -0.015 0.000 0.810 343 A HN 0.374 nan 8.150 nan 0.000 0.446 344 E N -0.669 119.527 120.200 -0.007 0.000 2.107 344 E HA -0.042 4.312 4.350 0.007 0.000 0.191 344 E C 2.148 178.747 176.600 -0.002 0.000 0.982 344 E CA 0.614 57.013 56.400 -0.003 0.000 0.809 344 E CB -0.341 29.360 29.700 0.000 0.000 0.756 344 E HN 0.584 nan 8.360 nan 0.000 0.459 345 G N 0.876 109.673 108.800 -0.005 0.000 2.422 345 G HA2 -0.320 3.644 3.960 0.007 0.000 0.218 345 G HA3 -0.320 3.644 3.960 0.007 0.000 0.218 345 G C 1.641 176.539 174.900 -0.002 0.000 1.146 345 G CA 1.012 46.110 45.100 -0.003 0.000 0.769 345 G HN 0.285 nan 8.290 nan 0.000 0.547 346 S N 0.530 116.227 115.700 -0.006 0.000 2.348 346 S HA -0.191 4.283 4.470 0.007 0.000 0.221 346 S C 2.100 176.698 174.600 -0.002 0.000 1.033 346 S CA 2.059 60.256 58.200 -0.006 0.000 1.010 346 S CB -0.538 62.654 63.200 -0.014 0.000 0.891 346 S HN 0.410 nan 8.310 nan 0.000 0.442 347 D N 0.193 120.590 120.400 -0.004 0.000 2.116 347 D HA -0.112 4.532 4.640 0.007 0.000 0.193 347 D C 1.888 178.190 176.300 0.004 0.000 0.998 347 D CA 1.684 55.684 54.000 -0.000 0.000 0.836 347 D CB -0.363 40.437 40.800 -0.001 0.000 0.951 347 D HN 0.315 nan 8.370 nan 0.000 0.449 348 V N 0.642 120.559 119.914 0.004 0.000 2.295 348 V HA -0.220 3.904 4.120 0.007 0.000 0.246 348 V C 2.587 178.688 176.094 0.012 0.000 1.049 348 V CA 1.851 64.156 62.300 0.007 0.000 1.024 348 V CB -1.018 30.810 31.823 0.008 0.000 0.648 348 V HN 0.370 nan 8.190 nan 0.000 0.447 349 A N 0.206 123.034 122.820 0.014 0.000 1.902 349 A HA -0.225 4.099 4.320 0.007 0.000 0.217 349 A C 2.088 179.687 177.584 0.026 0.000 1.181 349 A CA 1.987 54.037 52.037 0.021 0.000 0.623 349 A CB -0.636 18.376 19.000 0.019 0.000 0.818 349 A HN 0.597 nan 8.150 nan 0.000 0.443 350 N N 0.125 118.838 118.700 0.022 0.000 2.331 350 N HA -0.049 4.695 4.740 0.007 0.000 0.180 350 N C 1.888 177.411 175.510 0.022 0.000 1.019 350 N CA 1.188 54.254 53.050 0.026 0.000 0.881 350 N CB -0.323 38.176 38.487 0.020 0.000 0.972 350 N HN 0.481 nan 8.380 nan 0.000 0.435 351 A N 0.829 123.657 122.820 0.014 0.000 1.902 351 A HA -0.066 4.258 4.320 0.007 0.000 0.217 351 A C 2.498 180.086 177.584 0.007 0.000 1.181 351 A CA 1.115 53.155 52.037 0.005 0.000 0.623 351 A CB -0.656 18.342 19.000 -0.003 0.000 0.818 351 A HN 0.084 nan 8.150 nan 0.000 0.443 352 V N 0.125 120.049 119.914 0.016 0.000 2.358 352 V HA -0.235 3.889 4.120 0.007 0.000 0.246 352 V C 2.553 178.662 176.094 0.026 0.000 1.047 352 V CA 1.870 64.183 62.300 0.022 0.000 1.035 352 V CB -0.760 31.081 31.823 0.031 0.000 0.658 352 V HN 0.562 nan 8.190 nan 0.000 0.452 353 L N -0.252 120.991 121.223 0.034 0.000 2.083 353 L HA -0.188 4.156 4.340 0.007 0.000 0.209 353 L C 2.365 179.248 176.870 0.022 0.000 1.083 353 L CA 1.470 56.336 54.840 0.043 0.000 0.752 353 L CB -0.786 41.317 42.059 0.073 0.000 0.899 353 L HN 0.326 nan 8.230 nan 0.000 0.433 354 D N 0.151 120.559 120.400 0.014 0.000 2.149 354 D HA -0.129 4.515 4.640 0.007 0.000 0.198 354 D C 1.650 177.943 176.300 -0.011 0.000 0.990 354 D CA 1.678 55.676 54.000 -0.002 0.000 0.839 354 D CB -0.043 40.754 40.800 -0.004 0.000 0.948 354 D HN 0.469 nan 8.370 nan 0.000 0.460 355 G N -0.914 107.884 108.800 -0.004 0.000 2.155 355 G HA2 -0.026 3.938 3.960 0.007 0.000 0.130 355 G HA3 -0.026 3.938 3.960 0.007 0.000 0.130 355 G C 0.294 175.190 174.900 -0.006 0.000 1.027 355 G CA 0.102 45.201 45.100 -0.003 0.000 0.705 355 G HN 0.544 nan 8.290 nan 0.000 0.496 356 A N 0.165 122.978 122.820 -0.012 0.000 2.520 356 A HA 0.524 4.848 4.320 0.007 0.000 0.245 356 A C 1.053 178.627 177.584 -0.017 0.000 1.072 356 A CA 1.177 53.199 52.037 -0.025 0.000 0.761 356 A CB 0.162 19.145 19.000 -0.030 0.000 1.004 356 A HN 0.311 nan 8.150 nan 0.000 0.499 357 D N 0.289 120.666 120.400 -0.038 0.000 2.183 357 D HA 0.039 4.683 4.640 0.007 0.000 0.203 357 D C 0.077 176.368 176.300 -0.015 0.000 0.969 357 D CA 1.392 55.375 54.000 -0.029 0.000 0.842 357 D CB 0.064 40.807 40.800 -0.096 0.000 0.957 357 D HN 0.528 nan 8.370 nan 0.000 0.484 358 C N 0.031 119.309 119.300 -0.037 0.000 3.090 358 C HA 0.647 5.111 4.460 0.007 0.000 0.305 358 C C -0.609 174.360 174.990 -0.035 0.000 1.292 358 C CA -1.234 57.769 59.018 -0.025 0.000 1.482 358 C CB 1.362 29.081 27.740 -0.034 0.000 1.897 358 C HN 0.218 nan 8.230 nan 0.000 0.469 359 I N 0.138 120.696 120.570 -0.020 0.000 2.740 359 I HA 0.827 5.001 4.170 0.007 0.000 0.303 359 I C -0.886 175.221 176.117 -0.017 0.000 1.044 359 I CA -0.783 60.504 61.300 -0.022 0.000 1.064 359 I CB 1.843 39.839 38.000 -0.007 0.000 1.249 359 I HN 0.747 nan 8.210 nan 0.000 0.433 360 M N 4.529 124.117 119.600 -0.020 0.000 2.658 360 M HA 0.662 5.146 4.480 0.007 0.000 0.295 360 M C -2.097 174.209 176.300 0.011 0.000 1.248 360 M CA -0.756 54.542 55.300 -0.003 0.000 0.843 360 M CB 2.799 35.385 32.600 -0.023 0.000 1.749 360 M HN 0.659 nan 8.290 nan 0.000 0.464 361 L N 1.208 122.448 121.223 0.029 0.000 2.386 361 L HA 0.561 4.905 4.340 0.007 0.000 0.271 361 L C -0.417 176.483 176.870 0.051 0.000 0.993 361 L CA -0.335 54.527 54.840 0.037 0.000 0.819 361 L CB 2.283 44.366 42.059 0.040 0.000 1.294 361 L HN 0.805 nan 8.230 nan 0.000 0.414 362 S N 0.721 116.451 115.700 0.050 0.000 3.290 362 S HA 0.188 4.662 4.470 0.007 0.000 0.176 362 S C 1.515 176.154 174.600 0.064 0.000 0.815 362 S CA 0.396 58.633 58.200 0.063 0.000 1.075 362 S CB -0.168 63.066 63.200 0.056 0.000 0.879 362 S HN 0.865 nan 8.310 nan 0.000 0.795 363 G N 1.280 110.115 108.800 0.058 0.000 2.450 363 G HA2 -0.205 3.759 3.960 0.007 0.000 0.220 363 G HA3 -0.205 3.759 3.960 0.007 0.000 0.220 363 G C 1.007 175.937 174.900 0.051 0.000 1.130 363 G CA 1.240 46.372 45.100 0.054 0.000 0.760 363 G HN 0.541 nan 8.290 nan 0.000 0.557 364 E N 0.016 120.247 120.200 0.053 0.000 2.130 364 E HA -0.128 4.226 4.350 0.007 0.000 0.196 364 E C 2.746 179.381 176.600 0.059 0.000 0.998 364 E CA 1.948 58.383 56.400 0.059 0.000 0.806 364 E CB -0.204 29.530 29.700 0.056 0.000 0.738 364 E HN 0.633 nan 8.360 nan 0.000 0.459 365 T N -3.158 111.430 114.554 0.056 0.000 3.000 365 T HA 0.391 4.745 4.350 0.007 0.000 0.248 365 T C 1.948 176.681 174.700 0.054 0.000 1.034 365 T CA 0.206 62.339 62.100 0.054 0.000 1.060 365 T CB 0.150 69.050 68.868 0.054 0.000 0.983 365 T HN 0.138 nan 8.240 nan 0.000 0.482 366 A N 3.268 126.125 122.820 0.062 0.000 1.898 366 A HA 0.050 4.374 4.320 0.007 0.000 0.216 366 A C 2.178 179.793 177.584 0.053 0.000 1.181 366 A CA 1.641 53.720 52.037 0.070 0.000 0.620 366 A CB -0.341 18.710 19.000 0.084 0.000 0.819 366 A HN 0.734 nan 8.150 nan 0.000 0.442 367 K N -1.982 118.441 120.400 0.038 0.000 2.554 367 K HA 0.297 4.621 4.320 0.007 0.000 0.211 367 K C 0.814 177.417 176.600 0.004 0.000 1.226 367 K CA 0.294 56.592 56.287 0.019 0.000 1.025 367 K CB -0.047 32.460 32.500 0.012 0.000 1.021 367 K HN 0.248 nan 8.250 nan 0.000 0.600 368 G N 1.049 109.856 108.800 0.013 0.000 2.651 368 G HA2 0.030 3.994 3.960 0.007 0.000 0.260 368 G HA3 0.030 3.994 3.960 0.007 0.000 0.260 368 G C -0.198 174.665 174.900 -0.061 0.000 1.216 368 G CA -0.257 44.844 45.100 0.002 0.000 0.913 368 G HN 0.100 nan 8.290 nan 0.000 0.535 369 D N -1.224 119.097 120.400 -0.132 0.000 2.323 369 D HA 0.019 4.663 4.640 0.007 0.000 0.209 369 D C -0.101 175.787 176.300 -0.687 0.000 0.973 369 D CA 1.066 54.818 54.000 -0.413 0.000 0.874 369 D CB 0.221 40.694 40.800 -0.544 0.000 0.930 369 D HN 0.361 nan 8.370 nan 0.000 0.521 370 Y N -0.068 120.242 120.300 0.017 0.000 2.470 370 Y HA 0.215 4.769 4.550 0.007 0.000 0.352 370 Y C -1.657 174.255 175.900 0.019 0.000 0.967 370 Y CA -1.858 56.253 58.100 0.017 0.000 1.121 370 Y CB 1.244 39.713 38.460 0.015 0.000 1.149 370 Y HN -0.103 nan 8.280 nan 0.000 0.641 371 P HA -0.177 nan 4.420 nan 0.000 0.215 371 P C 1.422 178.771 177.300 0.082 0.000 1.157 371 P CA 1.490 64.636 63.100 0.077 0.000 0.863 371 P CB 0.677 32.404 31.700 0.045 0.000 0.787 372 L N -0.536 120.738 121.223 0.085 0.000 2.046 372 L HA -0.160 4.184 4.340 0.007 0.000 0.208 372 L C 2.650 179.566 176.870 0.077 0.000 1.077 372 L CA 1.668 56.552 54.840 0.074 0.000 0.747 372 L CB -1.166 40.936 42.059 0.072 0.000 0.896 372 L HN -0.062 nan 8.230 nan 0.000 0.432 373 E N 0.406 120.671 120.200 0.108 0.000 2.110 373 E HA -0.176 4.178 4.350 0.007 0.000 0.193 373 E C 2.255 178.888 176.600 0.055 0.000 0.988 373 E CA 1.311 57.755 56.400 0.073 0.000 0.804 373 E CB -0.284 29.453 29.700 0.062 0.000 0.745 373 E HN 0.453 nan 8.360 nan 0.000 0.458 374 A N 0.317 123.182 122.820 0.075 0.000 1.898 374 A HA -0.135 4.189 4.320 0.007 0.000 0.216 374 A C 2.440 180.048 177.584 0.040 0.000 1.181 374 A CA 1.296 53.366 52.037 0.055 0.000 0.620 374 A CB -0.644 18.396 19.000 0.067 0.000 0.819 374 A HN 0.150 nan 8.150 nan 0.000 0.442 375 V N 0.078 120.017 119.914 0.042 0.000 2.295 375 V HA -0.281 3.843 4.120 0.007 0.000 0.246 375 V C 2.616 178.725 176.094 0.025 0.000 1.049 375 V CA 2.295 64.612 62.300 0.029 0.000 1.024 375 V CB -0.864 30.975 31.823 0.027 0.000 0.648 375 V HN 0.528 nan 8.190 nan 0.000 0.447 376 R N -0.792 119.725 120.500 0.028 0.000 2.105 376 R HA -0.194 4.150 4.340 0.007 0.000 0.239 376 R C 2.232 178.543 176.300 0.019 0.000 1.135 376 R CA 1.860 57.974 56.100 0.023 0.000 0.967 376 R CB -0.436 29.878 30.300 0.025 0.000 0.861 376 R HN 0.401 nan 8.270 nan 0.000 0.442 377 M N 0.928 120.538 119.600 0.017 0.000 2.132 377 M HA -0.134 4.350 4.480 0.007 0.000 0.263 377 M C 1.867 178.176 176.300 0.014 0.000 1.065 377 M CA 1.731 57.038 55.300 0.011 0.000 1.122 377 M CB -0.079 32.525 32.600 0.006 0.000 1.365 377 M HN 0.032 nan 8.290 nan 0.000 0.411 378 Q N -0.554 119.256 119.800 0.017 0.000 2.124 378 Q HA -0.207 4.137 4.340 0.007 0.000 0.202 378 Q C 1.925 177.937 176.000 0.019 0.000 0.977 378 Q CA 1.765 57.578 55.803 0.017 0.000 0.850 378 Q CB -0.402 28.346 28.738 0.016 0.000 0.901 378 Q HN 0.682 nan 8.270 nan 0.000 0.429 379 N N 0.702 119.415 118.700 0.021 0.000 2.058 379 N HA -0.162 4.582 4.740 0.007 0.000 0.191 379 N C 1.691 177.216 175.510 0.026 0.000 1.037 379 N CA 1.189 54.254 53.050 0.026 0.000 0.848 379 N CB -0.210 38.293 38.487 0.027 0.000 1.021 379 N HN 0.119 nan 8.380 nan 0.000 0.422 380 L N 0.113 121.349 121.223 0.021 0.000 1.989 380 L HA -0.162 4.182 4.340 0.007 0.000 0.211 380 L C 2.294 179.175 176.870 0.019 0.000 1.071 380 L CA 1.176 56.027 54.840 0.019 0.000 0.749 380 L CB -0.530 41.538 42.059 0.014 0.000 0.890 380 L HN 0.270 nan 8.230 nan 0.000 0.431 381 I N -0.252 120.329 120.570 0.017 0.000 2.179 381 I HA -0.268 3.905 4.170 0.007 0.000 0.242 381 I C 2.845 178.977 176.117 0.025 0.000 1.088 381 I CA 1.109 62.420 61.300 0.018 0.000 1.357 381 I CB -0.585 37.423 38.000 0.014 0.000 1.051 381 I HN 0.201 nan 8.210 nan 0.000 0.409 382 A N 0.911 123.747 122.820 0.027 0.000 1.883 382 A HA -0.278 4.046 4.320 0.007 0.000 0.217 382 A C 2.458 180.066 177.584 0.039 0.000 1.186 382 A CA 2.072 54.129 52.037 0.033 0.000 0.624 382 A CB -0.725 18.294 19.000 0.033 0.000 0.822 382 A HN 0.363 nan 8.150 nan 0.000 0.444 383 R N -0.580 119.942 120.500 0.036 0.000 2.096 383 R HA -0.128 4.216 4.340 0.007 0.000 0.235 383 R C 1.986 178.312 176.300 0.043 0.000 1.127 383 R CA 1.515 57.637 56.100 0.037 0.000 0.968 383 R CB -0.164 30.154 30.300 0.030 0.000 0.861 383 R HN 0.538 nan 8.270 nan 0.000 0.440 384 E N 0.054 120.276 120.200 0.038 0.000 2.106 384 E HA -0.145 4.209 4.350 0.007 0.000 0.192 384 E C 1.854 178.485 176.600 0.052 0.000 0.984 384 E CA 1.188 57.612 56.400 0.039 0.000 0.806 384 E CB -0.109 29.608 29.700 0.027 0.000 0.750 384 E HN 0.451 nan 8.360 nan 0.000 0.458 385 A N 1.455 124.306 122.820 0.051 0.000 1.930 385 A HA -0.187 4.137 4.320 0.007 0.000 0.217 385 A C 2.002 179.635 177.584 0.081 0.000 1.175 385 A CA 1.337 53.410 52.037 0.060 0.000 0.627 385 A CB -0.401 18.628 19.000 0.048 0.000 0.815 385 A HN 0.176 nan 8.150 nan 0.000 0.443 386 E N -0.080 120.170 120.200 0.084 0.000 2.118 386 E HA -0.130 4.224 4.350 0.007 0.000 0.195 386 E C 2.178 178.886 176.600 0.180 0.000 0.992 386 E CA 1.065 57.533 56.400 0.114 0.000 0.804 386 E CB -0.284 29.478 29.700 0.103 0.000 0.741 386 E HN 0.625 nan 8.360 nan 0.000 0.458 387 A N 1.036 123.948 122.820 0.154 0.000 2.015 387 A HA 0.023 4.347 4.320 0.007 0.000 0.219 387 A C 2.242 179.957 177.584 0.217 0.000 1.163 387 A CA 1.314 53.464 52.037 0.187 0.000 0.646 387 A CB -0.287 18.784 19.000 0.118 0.000 0.806 387 A HN 0.268 nan 8.150 nan 0.000 0.448 388 A N -0.579 122.344 122.820 0.171 0.000 2.208 388 A HA 0.338 4.662 4.320 0.007 0.000 0.209 388 A C 0.870 178.642 177.584 0.313 0.000 1.161 388 A CA -0.223 51.930 52.037 0.194 0.000 0.782 388 A CB -0.421 18.643 19.000 0.107 0.000 0.816 388 A HN 0.456 nan 8.150 nan 0.000 0.477 389 I N -0.027 120.646 120.570 0.172 0.000 2.710 389 I HA -0.115 4.059 4.170 0.007 0.000 0.286 389 I C 0.332 176.457 176.117 0.014 0.000 1.181 389 I CA 0.068 61.372 61.300 0.007 0.000 1.430 389 I CB 0.330 38.136 38.000 -0.323 0.000 1.367 389 I HN 0.334 nan 8.210 nan 0.000 0.577 390 Y N 7.308 127.469 120.300 -0.233 0.000 2.636 390 Y HA 0.116 4.661 4.550 -0.008 0.000 0.334 390 Y C 1.446 177.222 175.900 -0.206 0.000 1.286 390 Y CA -0.533 57.312 58.100 -0.427 0.000 1.688 390 Y CB -0.685 37.499 38.460 -0.459 0.000 1.662 390 Y HN 0.490 nan 8.280 nan 0.000 0.465 391 H N 2.203 121.241 119.070 -0.054 0.000 2.387 391 H HA -0.203 4.355 4.556 0.004 0.000 0.299 391 H C 1.995 177.108 175.328 -0.360 0.000 1.099 391 H CA 1.679 57.642 56.048 -0.142 0.000 1.315 391 H CB 0.097 29.806 29.762 -0.088 0.000 1.380 391 H HN 0.534 nan 8.280 nan 0.000 0.513 392 L N 1.342 122.327 121.223 -0.397 0.000 1.997 392 L HA -0.263 4.080 4.340 0.007 0.000 0.216 392 L C 2.696 179.266 176.870 -0.500 0.000 1.074 392 L CA 2.027 56.575 54.840 -0.485 0.000 0.763 392 L CB -0.758 40.975 42.059 -0.542 0.000 0.890 392 L HN 0.236 nan 8.230 nan 0.000 0.434 393 Q N -1.537 117.772 119.800 -0.819 0.000 2.083 393 Q HA -0.196 4.148 4.340 0.007 0.000 0.198 393 Q C 2.241 178.108 176.000 -0.222 0.000 0.969 393 Q CA 1.558 57.090 55.803 -0.452 0.000 0.838 393 Q CB -0.219 28.296 28.738 -0.371 0.000 0.900 393 Q HN 0.489 nan 8.270 nan 0.000 0.436 394 L N 0.365 121.481 121.223 -0.179 0.000 1.989 394 L HA -0.148 4.196 4.340 0.007 0.000 0.211 394 L C 2.081 178.990 176.870 0.066 0.000 1.071 394 L CA 1.950 56.765 54.840 -0.041 0.000 0.749 394 L CB -0.982 41.067 42.059 -0.017 0.000 0.890 394 L HN 0.421 nan 8.230 nan 0.000 0.431 395 F N -0.111 119.801 119.950 -0.064 0.000 2.126 395 F HA -0.253 4.280 4.527 0.010 0.000 0.299 395 F C 2.507 178.306 175.800 -0.002 0.000 1.096 395 F CA 1.671 59.682 58.000 0.017 0.000 1.255 395 F CB -0.046 38.897 39.000 -0.096 0.000 0.997 395 F HN 0.196 nan 8.300 nan 0.000 0.479 396 E N 0.871 120.957 120.200 -0.190 0.000 2.058 396 E HA -0.230 4.124 4.350 0.007 0.000 0.194 396 E C 2.064 178.550 176.600 -0.191 0.000 0.997 396 E CA 1.820 58.061 56.400 -0.265 0.000 0.801 396 E CB -0.293 29.301 29.700 -0.176 0.000 0.746 396 E HN 0.621 nan 8.360 nan 0.000 0.450 397 E N 0.175 120.305 120.200 -0.117 0.000 2.106 397 E HA -0.123 4.231 4.350 0.007 0.000 0.192 397 E C 2.420 178.989 176.600 -0.051 0.000 0.984 397 E CA 0.549 56.902 56.400 -0.077 0.000 0.806 397 E CB -0.096 29.567 29.700 -0.063 0.000 0.750 397 E HN 0.225 nan 8.360 nan 0.000 0.458 398 L N 0.627 121.837 121.223 -0.021 0.000 2.046 398 L HA -0.177 4.167 4.340 0.007 0.000 0.208 398 L C 2.652 179.557 176.870 0.059 0.000 1.077 398 L CA 1.160 56.019 54.840 0.031 0.000 0.747 398 L CB -0.311 41.820 42.059 0.120 0.000 0.896 398 L HN 0.055 nan 8.230 nan 0.000 0.432 399 R N -0.155 120.322 120.500 -0.038 0.000 2.070 399 R HA -0.132 4.212 4.340 0.007 0.000 0.232 399 R C 2.461 178.736 176.300 -0.041 0.000 1.138 399 R CA 1.455 57.516 56.100 -0.065 0.000 0.936 399 R CB -0.297 29.776 30.300 -0.378 0.000 0.839 399 R HN 0.296 nan 8.270 nan 0.000 0.429 400 R N 0.466 120.916 120.500 -0.082 0.000 2.105 400 R HA -0.092 4.252 4.340 0.007 0.000 0.239 400 R C 2.144 178.431 176.300 -0.022 0.000 1.135 400 R CA 1.128 57.196 56.100 -0.053 0.000 0.967 400 R CB -0.242 30.020 30.300 -0.063 0.000 0.861 400 R HN 0.223 nan 8.270 nan 0.000 0.442 401 L N 0.343 121.557 121.223 -0.015 0.000 2.554 401 L HA 0.141 4.485 4.340 0.007 0.000 0.226 401 L C 0.773 177.649 176.870 0.011 0.000 1.137 401 L CA -0.468 54.369 54.840 -0.005 0.000 0.863 401 L CB -0.014 42.038 42.059 -0.012 0.000 0.985 401 L HN 0.084 nan 8.230 nan 0.000 0.451 402 A N 0.559 123.401 122.820 0.036 0.000 2.401 402 A HA 0.450 4.774 4.320 0.007 0.000 0.259 402 A C -2.045 175.570 177.584 0.052 0.000 1.103 402 A CA -1.127 50.943 52.037 0.055 0.000 0.789 402 A CB -0.344 18.739 19.000 0.139 0.000 1.035 402 A HN -0.029 nan 8.150 nan 0.000 0.491 403 P HA 0.106 nan 4.420 nan 0.000 0.266 403 P C -0.546 176.782 177.300 0.046 0.000 1.193 403 P CA 0.337 63.459 63.100 0.036 0.000 0.770 403 P CB 0.248 31.968 31.700 0.033 0.000 0.836 404 I N 1.001 121.591 120.570 0.033 0.000 2.519 404 I HA 0.399 4.573 4.170 0.007 0.000 0.287 404 I C 0.896 177.033 176.117 0.034 0.000 1.047 404 I CA 0.272 61.591 61.300 0.032 0.000 1.381 404 I CB 1.008 39.019 38.000 0.019 0.000 1.417 404 I HN 0.293 nan 8.210 nan 0.000 0.540 405 T N 2.103 116.680 114.554 0.038 0.000 2.802 405 T HA 0.297 4.651 4.350 0.007 0.000 0.311 405 T C -0.067 174.654 174.700 0.036 0.000 1.405 405 T CA -0.447 61.676 62.100 0.038 0.000 1.016 405 T CB 1.494 70.392 68.868 0.049 0.000 1.352 405 T HN 0.645 nan 8.240 nan 0.000 0.498 406 S N 1.237 116.957 115.700 0.033 0.000 2.588 406 S HA 0.279 4.753 4.470 0.007 0.000 0.245 406 S C -0.161 174.463 174.600 0.040 0.000 1.021 406 S CA -0.493 57.726 58.200 0.031 0.000 1.006 406 S CB -0.054 63.161 63.200 0.024 0.000 0.830 406 S HN 0.677 nan 8.310 nan 0.000 0.468 407 D N 2.849 123.277 120.400 0.047 0.000 2.339 407 D HA 0.295 4.938 4.640 0.007 0.000 0.256 407 D C -1.548 174.790 176.300 0.063 0.000 1.214 407 D CA -2.025 52.008 54.000 0.054 0.000 0.877 407 D CB 1.476 42.309 40.800 0.055 0.000 1.111 407 D HN 0.041 nan 8.370 nan 0.000 0.478 408 P HA -0.165 nan 4.420 nan 0.000 0.216 408 P C 1.265 178.620 177.300 0.091 0.000 1.150 408 P CA 1.815 64.966 63.100 0.085 0.000 0.843 408 P CB 0.021 31.792 31.700 0.118 0.000 0.787 409 T N -2.707 111.902 114.554 0.092 0.000 2.788 409 T HA -0.168 4.186 4.350 0.007 0.000 0.268 409 T C 1.826 176.576 174.700 0.083 0.000 1.044 409 T CA 1.315 63.466 62.100 0.085 0.000 1.139 409 T CB -0.856 68.048 68.868 0.059 0.000 0.867 409 T HN 0.037 nan 8.240 nan 0.000 0.454 410 E N 1.952 122.205 120.200 0.089 0.000 2.072 410 E HA 0.092 4.446 4.350 0.007 0.000 0.191 410 E C 2.350 178.996 176.600 0.076 0.000 0.985 410 E CA 1.259 57.730 56.400 0.118 0.000 0.801 410 E CB -0.811 28.964 29.700 0.125 0.000 0.750 410 E HN 0.610 nan 8.360 nan 0.000 0.452 411 A N -0.501 122.350 122.820 0.052 0.000 1.902 411 A HA -0.163 4.161 4.320 0.007 0.000 0.217 411 A C 2.407 179.999 177.584 0.014 0.000 1.181 411 A CA 2.052 54.101 52.037 0.021 0.000 0.623 411 A CB -0.979 18.037 19.000 0.026 0.000 0.818 411 A HN 0.346 nan 8.150 nan 0.000 0.443 412 T N 0.317 114.894 114.554 0.039 0.000 2.777 412 T HA 0.011 4.365 4.350 0.007 0.000 0.266 412 T C 2.230 176.945 174.700 0.026 0.000 1.040 412 T CA 1.471 63.595 62.100 0.039 0.000 1.141 412 T CB -0.439 68.469 68.868 0.066 0.000 0.868 412 T HN 0.588 nan 8.240 nan 0.000 0.444 413 A N 1.117 123.963 122.820 0.044 0.000 1.877 413 A HA -0.064 4.260 4.320 0.007 0.000 0.216 413 A C 2.581 180.153 177.584 -0.020 0.000 1.186 413 A CA 1.513 53.587 52.037 0.061 0.000 0.620 413 A CB -1.031 18.064 19.000 0.158 0.000 0.822 413 A HN 0.360 nan 8.150 nan 0.000 0.443 414 V N -0.107 119.714 119.914 -0.156 0.000 2.427 414 V HA -0.131 3.993 4.120 0.007 0.000 0.248 414 V C 2.779 178.825 176.094 -0.080 0.000 1.051 414 V CA 1.773 63.875 62.300 -0.330 0.000 1.048 414 V CB -1.447 30.076 31.823 -0.501 0.000 0.666 414 V HN 0.613 nan 8.190 nan 0.000 0.456 415 G N -0.260 108.515 108.800 -0.041 0.000 2.422 415 G HA2 -0.170 3.793 3.960 0.007 0.000 0.218 415 G HA3 -0.170 3.793 3.960 0.007 0.000 0.218 415 G C 1.734 176.627 174.900 -0.011 0.000 1.146 415 G CA 0.992 46.091 45.100 -0.002 0.000 0.769 415 G HN 0.595 nan 8.290 nan 0.000 0.547 416 A N 0.099 122.904 122.820 -0.026 0.000 1.930 416 A HA 0.140 4.464 4.320 0.007 0.000 0.217 416 A C 2.567 180.088 177.584 -0.105 0.000 1.175 416 A CA 1.645 53.653 52.037 -0.049 0.000 0.627 416 A CB -0.465 18.515 19.000 -0.033 0.000 0.815 416 A HN 0.234 nan 8.150 nan 0.000 0.443 417 V N -0.040 119.809 119.914 -0.108 0.000 2.358 417 V HA -0.211 3.913 4.120 0.007 0.000 0.246 417 V C 2.560 178.470 176.094 -0.306 0.000 1.047 417 V CA 2.320 64.470 62.300 -0.250 0.000 1.035 417 V CB -0.617 31.122 31.823 -0.140 0.000 0.658 417 V HN 0.726 nan 8.190 nan 0.000 0.452 418 E N 0.997 121.155 120.200 -0.070 0.000 2.051 418 E HA -0.183 4.171 4.350 0.007 0.000 0.192 418 E C 2.134 178.746 176.600 0.020 0.000 0.991 418 E CA 1.710 58.154 56.400 0.072 0.000 0.799 418 E CB -0.478 29.351 29.700 0.216 0.000 0.748 418 E HN 0.498 nan 8.360 nan 0.000 0.449 419 A N 0.303 123.106 122.820 -0.027 0.000 1.933 419 A HA -0.194 4.130 4.320 0.007 0.000 0.218 419 A C 2.396 179.926 177.584 -0.090 0.000 1.175 419 A CA 2.241 54.254 52.037 -0.039 0.000 0.628 419 A CB -1.054 17.921 19.000 -0.042 0.000 0.814 419 A HN 0.446 nan 8.150 nan 0.000 0.444 420 S N -0.929 114.656 115.700 -0.190 0.000 2.382 420 S HA -0.142 4.332 4.470 0.007 0.000 0.228 420 S C 1.808 176.229 174.600 -0.298 0.000 1.027 420 S CA 1.422 59.451 58.200 -0.284 0.000 0.991 420 S CB -0.840 62.107 63.200 -0.422 0.000 0.823 420 S HN 0.469 nan 8.310 nan 0.000 0.469 421 F N 1.913 121.748 119.950 -0.192 0.000 2.163 421 F HA 0.121 4.661 4.527 0.021 0.000 0.297 421 F C 2.669 178.405 175.800 -0.106 0.000 1.094 421 F CA 1.058 58.948 58.000 -0.183 0.000 1.290 421 F CB -0.236 38.614 39.000 -0.250 0.000 1.017 421 F HN 0.188 nan 8.300 nan 0.000 0.483 422 K N 1.003 121.463 120.400 0.101 0.000 2.032 422 K HA -0.208 4.116 4.320 0.007 0.000 0.209 422 K C 1.699 178.314 176.600 0.026 0.000 1.048 422 K CA 2.042 58.364 56.287 0.058 0.000 0.927 422 K CB -0.752 31.771 32.500 0.038 0.000 0.712 422 K HN 0.422 nan 8.250 nan 0.000 0.441 423 C N -1.978 117.318 119.300 -0.007 0.000 2.780 423 C HA 0.449 4.913 4.460 0.007 0.000 0.287 423 C C 0.461 175.433 174.990 -0.029 0.000 1.288 423 C CA -0.928 58.079 59.018 -0.019 0.000 1.713 423 C CB -1.975 25.744 27.740 -0.036 0.000 1.955 423 C HN 0.453 nan 8.230 nan 0.000 0.613 424 C N 3.750 123.034 119.300 -0.027 0.000 3.727 424 C HA -0.115 4.349 4.460 0.007 0.000 0.293 424 C C 1.267 176.217 174.990 -0.066 0.000 1.339 424 C CA 1.034 60.029 59.018 -0.038 0.000 2.150 424 C CB -3.313 24.425 27.740 -0.004 0.000 1.383 424 C HN 1.025 nan 8.230 nan 0.000 0.614 425 S N 0.305 115.941 115.700 -0.108 0.000 2.576 425 S HA 0.405 4.879 4.470 0.007 0.000 0.272 425 S C 1.398 175.948 174.600 -0.084 0.000 1.352 425 S CA 0.294 58.427 58.200 -0.112 0.000 1.021 425 S CB 1.448 64.561 63.200 -0.145 0.000 0.887 425 S HN 1.080 nan 8.310 nan 0.000 0.542 426 G N 0.580 109.344 108.800 -0.060 0.000 2.572 426 G HA2 0.471 4.435 3.960 0.007 0.000 0.216 426 G HA3 0.471 4.435 3.960 0.007 0.000 0.216 426 G C 0.356 175.339 174.900 0.138 0.000 1.133 426 G CA 0.342 45.492 45.100 0.084 0.000 0.791 426 G HN 1.448 nan 8.290 nan 0.000 0.538 427 A N -1.129 121.692 122.820 0.002 0.000 2.544 427 A HA 0.622 4.946 4.320 0.007 0.000 0.291 427 A C -1.859 175.691 177.584 -0.055 0.000 1.055 427 A CA -0.703 51.349 52.037 0.026 0.000 0.651 427 A CB 0.337 19.499 19.000 0.270 0.000 1.296 427 A HN 0.151 nan 8.150 nan 0.000 0.431 428 I N 1.413 121.964 120.570 -0.033 0.000 2.420 428 I HA 0.354 4.528 4.170 0.007 0.000 0.282 428 I C -0.827 175.294 176.117 0.007 0.000 1.019 428 I CA -0.214 61.060 61.300 -0.043 0.000 1.130 428 I CB 1.282 39.245 38.000 -0.061 0.000 1.262 428 I HN 0.471 nan 8.210 nan 0.000 0.454 429 I N 6.907 127.480 120.570 0.006 0.000 2.395 429 I HA 0.339 4.513 4.170 0.007 0.000 0.289 429 I C -0.447 175.684 176.117 0.024 0.000 1.023 429 I CA -0.542 60.779 61.300 0.035 0.000 1.350 429 I CB 1.412 39.430 38.000 0.029 0.000 1.409 429 I HN 0.192 nan 8.210 nan 0.000 0.507 430 V N 7.406 127.342 119.914 0.036 0.000 2.525 430 V HA 0.322 4.446 4.120 0.007 0.000 0.299 430 V C -0.342 175.769 176.094 0.029 0.000 1.034 430 V CA -0.649 61.665 62.300 0.025 0.000 0.863 430 V CB 1.852 33.682 31.823 0.012 0.000 0.999 430 V HN 0.375 nan 8.190 nan 0.000 0.423 431 L N 3.876 125.116 121.223 0.028 0.000 2.305 431 L HA 0.757 5.101 4.340 0.007 0.000 0.281 431 L C 0.360 177.243 176.870 0.021 0.000 1.085 431 L CA 0.848 55.708 54.840 0.033 0.000 0.813 431 L CB 1.562 43.638 42.059 0.028 0.000 1.157 431 L HN 0.852 nan 8.230 nan 0.000 0.436 432 T N 2.005 116.566 114.554 0.011 0.000 3.097 432 T HA 0.361 4.715 4.350 0.007 0.000 0.332 432 T C 0.466 175.156 174.700 -0.016 0.000 1.269 432 T CA -0.606 61.480 62.100 -0.023 0.000 1.076 432 T CB 0.969 69.786 68.868 -0.085 0.000 1.209 432 T HN 0.672 nan 8.240 nan 0.000 0.474 433 K N 1.383 121.771 120.400 -0.021 0.000 2.141 433 K HA 0.085 4.409 4.320 0.007 0.000 0.202 433 K C 2.118 178.700 176.600 -0.030 0.000 1.045 433 K CA 1.097 57.378 56.287 -0.010 0.000 0.971 433 K CB 0.042 32.542 32.500 0.000 0.000 0.795 433 K HN 0.602 nan 8.250 nan 0.000 0.459 434 S N -0.812 114.851 115.700 -0.062 0.000 2.517 434 S HA 0.186 4.660 4.470 0.007 0.000 0.214 434 S C 1.483 176.009 174.600 -0.123 0.000 0.991 434 S CA 0.454 58.615 58.200 -0.065 0.000 0.906 434 S CB 0.683 63.844 63.200 -0.066 0.000 0.789 434 S HN 0.457 nan 8.310 nan 0.000 0.513 435 G N 1.904 110.569 108.800 -0.224 0.000 2.234 435 G HA2 -0.296 3.668 3.960 0.007 0.000 0.235 435 G HA3 -0.296 3.668 3.960 0.007 0.000 0.235 435 G C 1.063 175.367 174.900 -0.992 0.000 0.997 435 G CA 0.235 45.050 45.100 -0.474 0.000 0.623 435 G HN 0.466 nan 8.290 nan 0.000 0.514 436 R N 0.916 121.051 120.500 -0.609 0.000 2.096 436 R HA -0.067 4.277 4.340 0.007 0.000 0.240 436 R C 2.779 178.881 176.300 -0.330 0.000 1.139 436 R CA 1.993 57.812 56.100 -0.468 0.000 0.952 436 R CB -0.525 29.670 30.300 -0.175 0.000 0.854 436 R HN 0.430 nan 8.270 nan 0.000 0.436 437 S N 0.574 116.142 115.700 -0.220 0.000 2.383 437 S HA -0.148 4.326 4.470 0.007 0.000 0.229 437 S C 2.036 176.573 174.600 -0.105 0.000 1.030 437 S CA 1.255 59.390 58.200 -0.107 0.000 1.002 437 S CB -0.144 63.023 63.200 -0.056 0.000 0.829 437 S HN 0.500 nan 8.310 nan 0.000 0.467 438 A N 1.427 124.133 122.820 -0.189 0.000 1.968 438 A HA -0.104 4.220 4.320 0.007 0.000 0.217 438 A C 1.777 179.311 177.584 -0.084 0.000 1.169 438 A CA 1.197 53.164 52.037 -0.116 0.000 0.638 438 A CB -0.679 18.254 19.000 -0.112 0.000 0.812 438 A HN 0.481 nan 8.150 nan 0.000 0.446 439 H N 0.059 118.964 119.070 -0.274 0.000 2.357 439 H HA -0.084 4.476 4.556 0.006 0.000 0.301 439 H C 2.094 177.351 175.328 -0.119 0.000 1.082 439 H CA 1.625 57.418 56.048 -0.425 0.000 1.342 439 H CB -0.568 28.843 29.762 -0.584 0.000 1.389 439 H HN 0.659 nan 8.280 nan 0.000 0.511 440 Q N 0.082 119.921 119.800 0.066 0.000 2.170 440 Q HA -0.077 4.266 4.340 0.007 0.000 0.203 440 Q C 2.423 178.550 176.000 0.212 0.000 0.976 440 Q CA 1.296 57.175 55.803 0.127 0.000 0.858 440 Q CB 0.084 28.893 28.738 0.119 0.000 0.907 440 Q HN 0.230 nan 8.270 nan 0.000 0.433 441 V N 0.782 120.792 119.914 0.160 0.000 2.323 441 V HA -0.221 3.903 4.120 0.007 0.000 0.244 441 V C 2.277 178.492 176.094 0.201 0.000 1.041 441 V CA 1.688 64.105 62.300 0.195 0.000 1.025 441 V CB -0.934 30.945 31.823 0.093 0.000 0.656 441 V HN 0.372 nan 8.190 nan 0.000 0.451 442 A N 1.487 124.392 122.820 0.141 0.000 1.940 442 A HA -0.263 4.061 4.320 0.007 0.000 0.219 442 A C 2.326 179.994 177.584 0.141 0.000 1.176 442 A CA 2.088 54.216 52.037 0.152 0.000 0.631 442 A CB -0.623 18.489 19.000 0.187 0.000 0.814 442 A HN 0.703 nan 8.150 nan 0.000 0.446 443 R N -2.193 118.353 120.500 0.076 0.000 2.241 443 R HA -0.121 4.223 4.340 0.007 0.000 0.224 443 R C 1.008 177.189 176.300 -0.198 0.000 1.101 443 R CA 1.629 57.687 56.100 -0.071 0.000 0.995 443 R CB -0.542 29.651 30.300 -0.179 0.000 0.870 443 R HN 0.500 nan 8.270 nan 0.000 0.463 444 Y N 0.769 121.182 120.300 0.190 0.000 2.466 444 Y HA 0.270 4.821 4.550 0.002 0.000 0.272 444 Y C 0.180 176.265 175.900 0.308 0.000 1.169 444 Y CA -0.271 57.998 58.100 0.281 0.000 1.285 444 Y CB 0.443 39.104 38.460 0.334 0.000 1.078 444 Y HN -0.060 nan 8.280 nan 0.000 0.523 445 R N -0.210 120.464 120.500 0.290 0.000 3.209 445 R HA -0.146 4.197 4.340 0.007 0.000 0.252 445 R C -2.909 173.579 176.300 0.315 0.000 0.958 445 R CA 0.314 56.577 56.100 0.273 0.000 0.651 445 R CB -2.191 28.268 30.300 0.265 0.000 1.142 445 R HN 0.288 nan 8.270 nan 0.000 0.441 446 P HA 0.047 nan 4.420 nan 0.000 0.272 446 P C 0.627 177.845 177.300 -0.137 0.000 1.230 446 P CA -0.293 62.658 63.100 -0.249 0.000 0.788 446 P CB 0.631 32.094 31.700 -0.394 0.000 0.949 447 R N 1.507 121.770 120.500 -0.395 0.000 2.093 447 R HA 0.053 4.397 4.340 0.007 0.000 0.224 447 R C 0.827 177.012 176.300 -0.191 0.000 1.101 447 R CA 0.531 56.470 56.100 -0.269 0.000 0.979 447 R CB -0.454 29.581 30.300 -0.441 0.000 0.877 447 R HN 0.611 nan 8.270 nan 0.000 0.441 448 A N 2.799 125.451 122.820 -0.280 0.000 2.445 448 A HA 0.280 4.604 4.320 0.007 0.000 0.242 448 A C -2.184 175.306 177.584 -0.157 0.000 1.075 448 A CA -1.274 50.642 52.037 -0.203 0.000 0.777 448 A CB 0.028 18.898 19.000 -0.217 0.000 1.013 448 A HN 0.283 nan 8.150 nan 0.000 0.493 449 P HA 0.259 nan 4.420 nan 0.000 0.272 449 P C -0.882 176.381 177.300 -0.061 0.000 1.223 449 P CA 0.114 63.115 63.100 -0.165 0.000 0.784 449 P CB 0.640 32.086 31.700 -0.424 0.000 0.923 450 I N 2.932 123.509 120.570 0.011 0.000 2.330 450 I HA 0.292 4.466 4.170 0.007 0.000 0.286 450 I C 0.578 176.771 176.117 0.127 0.000 1.025 450 I CA -0.635 60.697 61.300 0.053 0.000 1.197 450 I CB 0.550 38.584 38.000 0.056 0.000 1.358 450 I HN 0.123 nan 8.210 nan 0.000 0.467 451 I N 6.197 126.853 120.570 0.143 0.000 2.347 451 I HA 0.276 4.450 4.170 0.007 0.000 0.294 451 I C 0.675 176.875 176.117 0.139 0.000 1.090 451 I CA -0.063 61.364 61.300 0.211 0.000 1.314 451 I CB 0.766 38.889 38.000 0.205 0.000 1.423 451 I HN 0.595 nan 8.210 nan 0.000 0.503 452 A N 7.435 130.333 122.820 0.129 0.000 2.260 452 A HA 0.560 4.884 4.320 0.007 0.000 0.312 452 A C -0.263 177.372 177.584 0.086 0.000 1.321 452 A CA -0.426 51.654 52.037 0.071 0.000 0.928 452 A CB 0.350 19.367 19.000 0.028 0.000 1.158 452 A HN 0.474 nan 8.150 nan 0.000 0.542 453 V N 2.915 122.886 119.914 0.095 0.000 2.383 453 V HA 0.636 4.760 4.120 0.007 0.000 0.275 453 V C 0.575 176.736 176.094 0.111 0.000 1.036 453 V CA 0.004 62.393 62.300 0.148 0.000 0.889 453 V CB 1.053 32.990 31.823 0.191 0.000 0.985 453 V HN 0.944 nan 8.190 nan 0.000 0.459 454 T N 4.282 118.907 114.554 0.117 0.000 2.883 454 T HA 0.439 4.793 4.350 0.007 0.000 0.301 454 T C 0.465 175.205 174.700 0.068 0.000 1.158 454 T CA -0.629 61.514 62.100 0.071 0.000 1.007 454 T CB 1.839 70.732 68.868 0.041 0.000 1.186 454 T HN 0.636 nan 8.240 nan 0.000 0.499 455 R N 1.263 121.786 120.500 0.038 0.000 2.334 455 R HA 0.213 4.556 4.340 0.007 0.000 0.212 455 R C 0.376 176.686 176.300 0.017 0.000 0.897 455 R CA -0.257 55.853 56.100 0.016 0.000 1.056 455 R CB 0.224 30.526 30.300 0.003 0.000 1.046 455 R HN 0.392 nan 8.270 nan 0.000 0.513 456 N N 2.414 121.129 118.700 0.025 0.000 2.406 456 N HA 0.050 4.794 4.740 0.007 0.000 0.251 456 N C -1.750 173.782 175.510 0.036 0.000 1.069 456 N CA -1.802 51.262 53.050 0.023 0.000 0.947 456 N CB 1.508 40.006 38.487 0.018 0.000 1.111 456 N HN -0.066 nan 8.380 nan 0.000 0.497 457 P HA -0.184 nan 4.420 nan 0.000 0.218 457 P C 1.045 178.382 177.300 0.063 0.000 1.149 457 P CA 1.188 64.323 63.100 0.059 0.000 0.817 457 P CB 0.509 32.238 31.700 0.048 0.000 0.785 458 Q N 0.326 120.153 119.800 0.046 0.000 2.123 458 Q HA -0.098 4.246 4.340 0.007 0.000 0.199 458 Q C 2.200 178.233 176.000 0.055 0.000 0.966 458 Q CA 2.247 58.078 55.803 0.047 0.000 0.845 458 Q CB -0.476 28.282 28.738 0.033 0.000 0.907 458 Q HN 0.274 nan 8.270 nan 0.000 0.439 459 T N -2.087 112.495 114.554 0.047 0.000 2.867 459 T HA 0.021 4.375 4.350 0.007 0.000 0.268 459 T C 1.804 176.530 174.700 0.044 0.000 1.057 459 T CA 0.959 63.090 62.100 0.051 0.000 1.136 459 T CB -0.300 68.581 68.868 0.022 0.000 0.874 459 T HN 0.322 nan 8.240 nan 0.000 0.466 460 A N 2.064 124.906 122.820 0.037 0.000 1.902 460 A HA -0.005 4.319 4.320 0.007 0.000 0.217 460 A C 2.620 180.186 177.584 -0.029 0.000 1.181 460 A CA 1.330 53.372 52.037 0.007 0.000 0.623 460 A CB -0.585 18.451 19.000 0.059 0.000 0.818 460 A HN 0.573 nan 8.150 nan 0.000 0.443 461 R N -0.728 119.801 120.500 0.049 0.000 2.090 461 R HA -0.069 4.275 4.340 0.007 0.000 0.228 461 R C 2.320 178.695 176.300 0.124 0.000 1.110 461 R CA 1.419 57.582 56.100 0.106 0.000 0.973 461 R CB -0.274 30.090 30.300 0.107 0.000 0.869 461 R HN 0.658 nan 8.270 nan 0.000 0.440 462 Q N 0.088 119.952 119.800 0.106 0.000 2.297 462 Q HA 0.011 4.355 4.340 0.007 0.000 0.204 462 Q C 2.016 178.135 176.000 0.198 0.000 0.962 462 Q CA 0.962 56.853 55.803 0.147 0.000 0.879 462 Q CB 0.075 28.902 28.738 0.147 0.000 0.947 462 Q HN 0.325 nan 8.270 nan 0.000 0.462 463 A N 0.733 123.636 122.820 0.139 0.000 2.019 463 A HA -0.209 4.115 4.320 0.007 0.000 0.219 463 A C 1.486 179.170 177.584 0.166 0.000 1.164 463 A CA 1.125 53.264 52.037 0.170 0.000 0.644 463 A CB -0.586 18.422 19.000 0.013 0.000 0.805 463 A HN 0.367 nan 8.150 nan 0.000 0.449 464 H N -0.384 118.768 119.070 0.136 0.000 2.518 464 H HA -0.034 4.526 4.556 0.006 0.000 0.292 464 H C 1.676 177.057 175.328 0.089 0.000 1.068 464 H CA 1.232 57.333 56.048 0.089 0.000 1.275 464 H CB -0.186 29.597 29.762 0.035 0.000 1.375 464 H HN 0.459 nan 8.280 nan 0.000 0.563 465 L N -0.093 121.246 121.223 0.194 0.000 2.465 465 L HA -0.106 4.238 4.340 0.007 0.000 0.224 465 L C -0.007 176.755 176.870 -0.180 0.000 1.145 465 L CA 0.477 55.306 54.840 -0.019 0.000 0.834 465 L CB -0.116 41.851 42.059 -0.154 0.000 0.944 465 L HN 0.107 nan 8.230 nan 0.000 0.451 466 Y N -0.590 119.718 120.300 0.014 0.000 2.331 466 Y HA 0.384 4.938 4.550 0.005 0.000 0.338 466 Y C 0.568 176.498 175.900 0.050 0.000 0.992 466 Y CA -1.417 56.687 58.100 0.007 0.000 1.121 466 Y CB 0.771 39.226 38.460 -0.008 0.000 1.184 466 Y HN -0.116 nan 8.280 nan 0.000 0.469 467 R N 1.820 122.416 120.500 0.160 0.000 2.494 467 R HA 0.237 4.581 4.340 0.007 0.000 0.291 467 R C 1.184 177.574 176.300 0.150 0.000 0.953 467 R CA 1.324 57.502 56.100 0.130 0.000 1.098 467 R CB -0.575 29.785 30.300 0.100 0.000 0.911 467 R HN 0.990 nan 8.270 nan 0.000 0.407 468 G N 3.842 112.721 108.800 0.131 0.000 2.205 468 G HA2 -0.288 3.676 3.960 0.007 0.000 0.261 468 G HA3 -0.288 3.676 3.960 0.007 0.000 0.261 468 G C 0.232 175.210 174.900 0.130 0.000 0.980 468 G CA 0.257 45.423 45.100 0.109 0.000 0.632 468 G HN 0.575 nan 8.290 nan 0.000 0.533 469 I N 0.781 121.448 120.570 0.162 0.000 2.352 469 I HA 0.426 4.600 4.170 0.007 0.000 0.290 469 I C -0.137 176.075 176.117 0.159 0.000 1.036 469 I CA -0.605 60.783 61.300 0.147 0.000 1.336 469 I CB 0.817 38.894 38.000 0.130 0.000 1.407 469 I HN 0.082 nan 8.210 nan 0.000 0.497 470 F N 10.189 130.157 119.950 0.029 0.000 2.293 470 F HA 0.435 4.966 4.527 0.006 0.000 0.370 470 F C -2.092 173.712 175.800 0.008 0.000 1.090 470 F CA -2.591 55.438 58.000 0.049 0.000 1.133 470 F CB 0.776 39.847 39.000 0.118 0.000 1.360 470 F HN 0.257 nan 8.300 nan 0.000 0.489 471 P HA 0.092 nan 4.420 nan 0.000 0.271 471 P C -1.046 176.178 177.300 -0.126 0.000 1.220 471 P CA 0.080 63.072 63.100 -0.181 0.000 0.768 471 P CB 2.133 33.642 31.700 -0.318 0.000 0.848 472 V N 5.348 125.293 119.914 0.052 0.000 2.531 472 V HA 0.226 4.350 4.120 0.007 0.000 0.301 472 V C -0.213 176.056 176.094 0.292 0.000 1.034 472 V CA -0.830 61.568 62.300 0.164 0.000 0.865 472 V CB 1.969 33.860 31.823 0.113 0.000 0.995 472 V HN 0.388 nan 8.190 nan 0.000 0.424 473 L N 6.848 128.291 121.223 0.367 0.000 2.272 473 L HA 0.531 4.875 4.340 0.007 0.000 0.284 473 L C -0.099 176.878 176.870 0.178 0.000 1.045 473 L CA 0.123 55.122 54.840 0.264 0.000 0.842 473 L CB 0.688 42.877 42.059 0.218 0.000 1.224 473 L HN 0.808 nan 8.230 nan 0.000 0.430 474 C N 5.841 125.179 119.300 0.063 0.000 2.576 474 C HA 0.290 4.754 4.460 0.007 0.000 0.401 474 C C 1.435 176.276 174.990 -0.248 0.000 1.314 474 C CA -0.465 58.346 59.018 -0.345 0.000 1.855 474 C CB -0.340 27.257 27.740 -0.238 0.000 2.537 474 C HN 0.881 nan 8.230 nan 0.000 0.578 475 K N 2.783 122.991 120.400 -0.320 0.000 2.355 475 K HA 0.130 4.454 4.320 0.007 0.000 0.198 475 K C 0.222 176.717 176.600 -0.175 0.000 1.039 475 K CA 0.035 56.203 56.287 -0.199 0.000 1.075 475 K CB -0.025 32.366 32.500 -0.181 0.000 0.870 475 K HN 0.749 nan 8.250 nan 0.000 0.540 476 D N 3.914 124.180 120.400 -0.224 0.000 2.525 476 D HA -0.001 4.643 4.640 0.007 0.000 0.235 476 D C -2.028 174.210 176.300 -0.102 0.000 1.137 476 D CA -0.508 53.396 54.000 -0.159 0.000 0.868 476 D CB 0.517 41.212 40.800 -0.176 0.000 1.180 476 D HN 0.065 nan 8.370 nan 0.000 0.465 477 P HA -0.006 nan 4.420 nan 0.000 0.270 477 P C -0.198 177.079 177.300 -0.038 0.000 1.223 477 P CA -0.409 62.662 63.100 -0.048 0.000 0.785 477 P CB 0.609 32.287 31.700 -0.037 0.000 0.923 478 V N 3.143 123.046 119.914 -0.018 0.000 2.485 478 V HA -0.017 4.107 4.120 0.007 0.000 0.287 478 V C 1.010 177.107 176.094 0.005 0.000 1.022 478 V CA 0.056 62.357 62.300 0.001 0.000 1.067 478 V CB -0.319 31.518 31.823 0.024 0.000 0.967 478 V HN 0.469 nan 8.190 nan 0.000 0.479 479 Q N 3.121 122.922 119.800 0.001 0.000 2.327 479 Q HA 0.123 4.467 4.340 0.007 0.000 0.254 479 Q C 1.199 177.219 176.000 0.033 0.000 0.952 479 Q CA -0.032 55.774 55.803 0.004 0.000 0.884 479 Q CB 0.910 29.639 28.738 -0.014 0.000 1.224 479 Q HN 0.845 nan 8.270 nan 0.000 0.422 480 E N 1.899 122.118 120.200 0.031 0.000 2.118 480 E HA -0.115 4.239 4.350 0.007 0.000 0.195 480 E C -0.262 176.381 176.600 0.071 0.000 0.992 480 E CA 0.853 57.279 56.400 0.044 0.000 0.804 480 E CB 0.250 29.967 29.700 0.029 0.000 0.741 480 E HN 0.634 nan 8.360 nan 0.000 0.458 481 A N 0.463 123.321 122.820 0.063 0.000 2.343 481 A HA 0.068 4.392 4.320 0.007 0.000 0.305 481 A C 0.110 177.769 177.584 0.124 0.000 1.308 481 A CA -0.409 51.681 52.037 0.089 0.000 0.949 481 A CB -0.401 18.631 19.000 0.053 0.000 1.148 481 A HN 0.605 nan 8.150 nan 0.000 0.545 482 W N 3.515 124.808 121.300 -0.011 0.000 2.290 482 W HA -0.353 4.310 4.660 0.006 0.000 0.311 482 W C 1.981 178.497 176.519 -0.005 0.000 1.238 482 W CA 3.030 60.367 57.345 -0.014 0.000 1.255 482 W CB -0.060 29.385 29.460 -0.024 0.000 1.145 482 W HN 0.716 nan 8.180 nan 0.000 0.506 483 A N -0.141 122.695 122.820 0.026 0.000 1.940 483 A HA -0.250 4.073 4.320 0.007 0.000 0.219 483 A C 1.835 179.301 177.584 -0.198 0.000 1.176 483 A CA 2.004 53.952 52.037 -0.150 0.000 0.631 483 A CB -0.814 18.192 19.000 0.010 0.000 0.814 483 A HN 0.522 nan 8.150 nan 0.000 0.446 484 E N -0.855 119.280 120.200 -0.108 0.000 2.152 484 E HA -0.170 4.184 4.350 0.007 0.000 0.192 484 E C 1.593 178.112 176.600 -0.134 0.000 0.983 484 E CA 0.997 57.341 56.400 -0.093 0.000 0.818 484 E CB -0.170 29.506 29.700 -0.041 0.000 0.758 484 E HN 0.692 nan 8.360 nan 0.000 0.467 485 D N 0.209 120.504 120.400 -0.174 0.000 2.178 485 D HA -0.123 4.521 4.640 0.007 0.000 0.201 485 D C 1.830 177.969 176.300 -0.268 0.000 0.980 485 D CA 0.605 54.496 54.000 -0.182 0.000 0.842 485 D CB 0.272 40.986 40.800 -0.142 0.000 0.948 485 D HN -0.073 nan 8.370 nan 0.000 0.472 486 V N 0.645 120.285 119.914 -0.457 0.000 2.283 486 V HA -0.172 3.952 4.120 0.007 0.000 0.243 486 V C 1.766 177.727 176.094 -0.222 0.000 1.039 486 V CA 1.837 63.874 62.300 -0.439 0.000 1.016 486 V CB -0.469 30.932 31.823 -0.703 0.000 0.650 486 V HN 0.205 nan 8.190 nan 0.000 0.449 487 D N 0.040 120.329 120.400 -0.185 0.000 2.182 487 D HA -0.165 4.479 4.640 0.007 0.000 0.201 487 D C 1.935 178.205 176.300 -0.049 0.000 0.986 487 D CA 1.036 54.979 54.000 -0.095 0.000 0.847 487 D CB -0.306 40.449 40.800 -0.075 0.000 0.942 487 D HN 0.323 nan 8.370 nan 0.000 0.467 488 L N 0.930 122.118 121.223 -0.057 0.000 2.083 488 L HA -0.110 4.234 4.340 0.007 0.000 0.209 488 L C 2.100 178.993 176.870 0.038 0.000 1.083 488 L CA 1.633 56.463 54.840 -0.016 0.000 0.752 488 L CB -0.159 41.874 42.059 -0.043 0.000 0.899 488 L HN -0.144 nan 8.230 nan 0.000 0.433 489 R N -1.730 118.782 120.500 0.019 0.000 2.119 489 R HA -0.015 4.329 4.340 0.007 0.000 0.222 489 R C 2.102 178.484 176.300 0.137 0.000 1.088 489 R CA 1.066 57.231 56.100 0.108 0.000 0.984 489 R CB -0.258 30.074 30.300 0.053 0.000 0.884 489 R HN 0.266 nan 8.270 nan 0.000 0.447 490 V N 1.646 121.591 119.914 0.052 0.000 2.379 490 V HA -0.208 3.916 4.120 0.007 0.000 0.245 490 V C 1.762 177.895 176.094 0.066 0.000 1.044 490 V CA 1.552 63.877 62.300 0.040 0.000 1.036 490 V CB -0.411 31.407 31.823 -0.007 0.000 0.664 490 V HN 0.346 nan 8.190 nan 0.000 0.453 491 N N -0.307 118.438 118.700 0.075 0.000 2.244 491 N HA -0.136 4.608 4.740 0.007 0.000 0.183 491 N C 1.742 177.340 175.510 0.148 0.000 1.016 491 N CA 1.284 54.386 53.050 0.088 0.000 0.866 491 N CB -0.306 38.221 38.487 0.067 0.000 0.980 491 N HN 0.503 nan 8.380 nan 0.000 0.430 492 F N 2.190 122.154 119.950 0.023 0.000 2.126 492 F HA -0.095 4.436 4.527 0.007 0.000 0.299 492 F C 2.216 178.052 175.800 0.061 0.000 1.096 492 F CA 1.207 59.227 58.000 0.034 0.000 1.255 492 F CB -0.611 38.405 39.000 0.026 0.000 0.997 492 F HN -0.003 nan 8.300 nan 0.000 0.479 493 A N 0.009 122.780 122.820 -0.083 0.000 1.930 493 A HA -0.181 4.143 4.320 0.007 0.000 0.217 493 A C 2.178 179.771 177.584 0.015 0.000 1.175 493 A CA 1.832 53.793 52.037 -0.126 0.000 0.627 493 A CB -0.842 18.173 19.000 0.025 0.000 0.815 493 A HN 0.444 nan 8.150 nan 0.000 0.443 494 M N 0.532 120.189 119.600 0.094 0.000 2.080 494 M HA -0.132 4.352 4.480 0.007 0.000 0.260 494 M C 1.624 178.005 176.300 0.135 0.000 1.068 494 M CA 1.540 56.966 55.300 0.210 0.000 1.109 494 M CB -0.816 31.852 32.600 0.115 0.000 1.342 494 M HN 0.427 nan 8.290 nan 0.000 0.405 495 N N -0.507 118.205 118.700 0.020 0.000 2.120 495 N HA -0.111 4.633 4.740 0.007 0.000 0.188 495 N C 1.791 177.200 175.510 -0.168 0.000 1.024 495 N CA 1.493 54.523 53.050 -0.034 0.000 0.852 495 N CB -0.643 37.861 38.487 0.029 0.000 1.003 495 N HN 0.238 nan 8.380 nan 0.000 0.424 496 V N 0.904 120.650 119.914 -0.280 0.000 2.295 496 V HA -0.168 3.956 4.120 0.007 0.000 0.246 496 V C 2.450 178.203 176.094 -0.567 0.000 1.049 496 V CA 2.101 64.175 62.300 -0.376 0.000 1.024 496 V CB -1.269 30.317 31.823 -0.396 0.000 0.648 496 V HN 0.353 nan 8.190 nan 0.000 0.447 497 G N -0.588 107.849 108.800 -0.605 0.000 2.442 497 G HA2 -0.253 3.711 3.960 0.007 0.000 0.219 497 G HA3 -0.253 3.711 3.960 0.007 0.000 0.219 497 G C 1.688 175.821 174.900 -1.277 0.000 1.141 497 G CA 0.901 45.202 45.100 -1.331 0.000 0.763 497 G HN 0.470 nan 8.290 nan 0.000 0.554 498 K N 0.385 120.384 120.400 -0.669 0.000 2.025 498 K HA 0.089 4.413 4.320 0.007 0.000 0.207 498 K C 2.971 179.367 176.600 -0.340 0.000 1.049 498 K CA 0.947 57.021 56.287 -0.355 0.000 0.933 498 K CB -0.222 32.221 32.500 -0.096 0.000 0.714 498 K HN 0.251 nan 8.250 nan 0.000 0.438 499 A N 1.376 124.002 122.820 -0.324 0.000 1.972 499 A HA -0.124 4.200 4.320 0.007 0.000 0.219 499 A C 1.857 179.232 177.584 -0.348 0.000 1.169 499 A CA 1.208 53.089 52.037 -0.260 0.000 0.635 499 A CB -0.184 18.703 19.000 -0.187 0.000 0.810 499 A HN 0.120 nan 8.150 nan 0.000 0.446 500 R N -1.311 118.819 120.500 -0.615 0.000 2.310 500 R HA 0.113 4.457 4.340 0.007 0.000 0.202 500 R C 1.249 177.170 176.300 -0.633 0.000 0.933 500 R CA 0.739 56.366 56.100 -0.788 0.000 1.054 500 R CB -0.421 28.921 30.300 -1.596 0.000 0.985 500 R HN 0.796 nan 8.270 nan 0.000 0.489 501 G N 0.911 109.430 108.800 -0.468 0.000 2.143 501 G HA2 -0.261 3.703 3.960 0.007 0.000 0.248 501 G HA3 -0.261 3.703 3.960 0.007 0.000 0.248 501 G C 0.515 175.390 174.900 -0.043 0.000 0.991 501 G CA 0.107 45.085 45.100 -0.204 0.000 0.689 501 G HN 0.245 nan 8.290 nan 0.000 0.522 502 F N -0.225 119.478 119.950 -0.410 0.000 2.293 502 F HA 0.384 4.916 4.527 0.009 0.000 0.297 502 F C 1.419 177.128 175.800 -0.152 0.000 1.089 502 F CA 0.575 58.363 58.000 -0.353 0.000 1.377 502 F CB -0.627 38.055 39.000 -0.530 0.000 1.051 502 F HN 0.424 nan 8.300 nan 0.000 0.511 503 F N -2.198 117.803 119.950 0.085 0.000 2.877 503 F HA 0.669 5.200 4.527 0.006 0.000 0.319 503 F C -1.083 174.710 175.800 -0.011 0.000 1.174 503 F CA -2.251 55.764 58.000 0.025 0.000 0.903 503 F CB 0.977 39.987 39.000 0.017 0.000 1.357 503 F HN -0.379 nan 8.300 nan 0.000 0.472 504 K N -0.083 120.525 120.400 0.347 0.000 2.439 504 K HA 0.428 4.752 4.320 0.007 0.000 0.260 504 K C 0.197 176.891 176.600 0.157 0.000 1.032 504 K CA -1.143 55.262 56.287 0.196 0.000 0.882 504 K CB 2.448 35.004 32.500 0.093 0.000 1.420 504 K HN 0.680 nan 8.250 nan 0.000 0.455 505 K N 0.701 121.158 120.400 0.094 0.000 2.097 505 K HA -0.248 4.076 4.320 0.007 0.000 0.214 505 K C 1.638 178.250 176.600 0.020 0.000 1.052 505 K CA 2.415 58.733 56.287 0.051 0.000 0.932 505 K CB -0.619 31.901 32.500 0.033 0.000 0.716 505 K HN 0.793 nan 8.250 nan 0.000 0.455 506 G N 0.927 109.739 108.800 0.021 0.000 2.394 506 G HA2 -0.154 3.810 3.960 0.007 0.000 0.215 506 G HA3 -0.154 3.810 3.960 0.007 0.000 0.215 506 G C 0.105 174.994 174.900 -0.018 0.000 1.165 506 G CA 0.462 45.563 45.100 0.002 0.000 0.784 506 G HN 0.376 nan 8.290 nan 0.000 0.535 507 D N -0.100 120.293 120.400 -0.012 0.000 2.405 507 D HA 0.114 4.758 4.640 0.007 0.000 0.232 507 D C 0.194 176.423 176.300 -0.118 0.000 1.240 507 D CA 0.282 54.252 54.000 -0.050 0.000 0.881 507 D CB 1.236 42.023 40.800 -0.022 0.000 1.222 507 D HN -0.041 nan 8.370 nan 0.000 0.482 508 V N 1.279 121.117 119.914 -0.126 0.000 2.483 508 V HA 0.437 4.561 4.120 0.007 0.000 0.295 508 V C 0.423 176.391 176.094 -0.210 0.000 1.035 508 V CA -0.574 61.639 62.300 -0.144 0.000 0.896 508 V CB 2.052 33.819 31.823 -0.093 0.000 0.986 508 V HN 0.253 nan 8.190 nan 0.000 0.447 509 V N 4.839 124.611 119.914 -0.236 0.000 3.040 509 V HA 0.563 4.687 4.120 0.007 0.000 0.312 509 V C -0.950 175.041 176.094 -0.171 0.000 1.115 509 V CA -0.708 61.431 62.300 -0.268 0.000 0.998 509 V CB 2.519 34.063 31.823 -0.465 0.000 1.042 509 V HN 0.592 nan 8.190 nan 0.000 0.433 510 I N 3.087 123.572 120.570 -0.142 0.000 2.392 510 I HA 0.526 4.700 4.170 0.007 0.000 0.295 510 I C -0.321 175.752 176.117 -0.074 0.000 0.985 510 I CA -0.577 60.665 61.300 -0.098 0.000 1.221 510 I CB 1.527 39.471 38.000 -0.094 0.000 1.366 510 I HN 0.195 nan 8.210 nan 0.000 0.467 511 V N 7.026 126.909 119.914 -0.053 0.000 2.483 511 V HA 0.455 4.579 4.120 0.007 0.000 0.297 511 V C -0.067 176.022 176.094 -0.009 0.000 1.027 511 V CA -0.613 61.669 62.300 -0.031 0.000 0.855 511 V CB 2.177 33.979 31.823 -0.035 0.000 0.995 511 V HN 0.427 nan 8.190 nan 0.000 0.424 512 L N 5.477 126.703 121.223 0.005 0.000 2.296 512 L HA 0.817 5.161 4.340 0.007 0.000 0.286 512 L C 0.373 177.265 176.870 0.037 0.000 1.023 512 L CA -0.095 54.760 54.840 0.025 0.000 0.812 512 L CB 1.898 43.972 42.059 0.026 0.000 1.223 512 L HN 0.869 nan 8.230 nan 0.000 0.421 513 T N -0.573 114.017 114.554 0.061 0.000 2.778 513 T HA 0.774 5.128 4.350 0.007 0.000 0.293 513 T C -0.153 174.640 174.700 0.155 0.000 1.144 513 T CA -0.641 61.506 62.100 0.078 0.000 1.010 513 T CB 1.943 70.831 68.868 0.033 0.000 1.325 513 T HN 0.572 nan 8.240 nan 0.000 0.515 514 G N -0.905 108.029 108.800 0.223 0.000 2.597 514 G HA2 0.515 4.479 3.960 0.007 0.000 0.317 514 G HA3 0.515 4.479 3.960 0.007 0.000 0.317 514 G C 0.433 175.583 174.900 0.416 0.000 1.230 514 G CA -0.761 44.518 45.100 0.298 0.000 0.996 514 G HN 0.935 nan 8.290 nan 0.000 0.490 515 W N -0.163 121.289 121.300 0.254 0.000 2.737 515 W HA 0.236 4.899 4.660 0.006 0.000 0.262 515 W C 0.455 176.986 176.519 0.021 0.000 1.282 515 W CA -0.003 57.451 57.345 0.181 0.000 1.386 515 W CB -0.328 29.166 29.460 0.056 0.000 1.099 515 W HN 0.600 nan 8.180 nan 0.000 0.621 516 R N 0.375 120.390 120.500 -0.809 0.000 2.764 516 R HA 0.559 4.903 4.340 0.007 0.000 0.270 516 R C -3.180 172.479 176.300 -1.068 0.000 1.014 516 R CA -1.856 53.448 56.100 -1.325 0.000 0.904 516 R CB 1.009 30.337 30.300 -1.621 0.000 1.236 516 R HN -0.402 nan 8.270 nan 0.000 0.466 517 P HA 0.196 nan 4.420 nan 0.000 0.269 517 P C -0.340 176.860 177.300 -0.167 0.000 1.217 517 P CA 1.295 64.067 63.100 -0.547 0.000 0.783 517 P CB 0.511 31.814 31.700 -0.662 0.000 0.898 518 G N 0.519 109.339 108.800 0.034 0.000 2.692 518 G HA2 -0.094 3.870 3.960 0.007 0.000 0.686 518 G HA3 -0.094 3.870 3.960 0.007 0.000 0.686 518 G C -0.369 174.586 174.900 0.093 0.000 1.243 518 G CA -0.799 44.358 45.100 0.095 0.000 0.782 518 G HN 0.472 nan 8.290 nan 0.000 0.625 519 S N 0.067 115.736 115.700 -0.052 0.000 2.572 519 S HA 0.538 5.012 4.470 0.007 0.000 0.279 519 S C 1.557 175.862 174.600 -0.492 0.000 1.341 519 S CA 1.599 59.695 58.200 -0.174 0.000 1.043 519 S CB 1.129 64.248 63.200 -0.135 0.000 0.887 519 S HN 2.577 nan 8.310 nan 0.000 0.516 520 G N 1.155 109.696 108.800 -0.432 0.000 2.176 520 G HA2 -0.208 3.756 3.960 0.007 0.000 0.232 520 G HA3 -0.208 3.756 3.960 0.007 0.000 0.232 520 G C 0.122 174.657 174.900 -0.608 0.000 0.986 520 G CA -0.204 44.556 45.100 -0.567 0.000 0.643 520 G HN 0.606 nan 8.290 nan 0.000 0.522 521 F N 1.939 121.867 119.950 -0.036 0.000 2.735 521 F HA 0.362 4.893 4.527 0.007 0.000 0.304 521 F C 1.236 177.087 175.800 0.084 0.000 1.119 521 F CA -0.262 57.721 58.000 -0.029 0.000 1.280 521 F CB 0.395 39.107 39.000 -0.481 0.000 0.994 521 F HN -0.022 nan 8.300 nan 0.000 0.520 522 T N 3.027 117.696 114.554 0.192 0.000 2.817 522 T HA 0.073 4.427 4.350 0.007 0.000 0.295 522 T C 1.050 175.887 174.700 0.228 0.000 0.958 522 T CA 0.272 62.482 62.100 0.183 0.000 1.157 522 T CB 0.160 69.085 68.868 0.096 0.000 0.898 522 T HN 0.493 nan 8.240 nan 0.000 0.536 523 N N 0.683 119.537 118.700 0.256 0.000 1.958 523 N HA -0.015 4.729 4.740 0.007 0.000 0.223 523 N C -0.786 174.824 175.510 0.165 0.000 1.395 523 N CA -0.414 52.771 53.050 0.224 0.000 0.737 523 N CB 0.695 39.370 38.487 0.313 0.000 1.155 523 N HN 0.387 nan 8.380 nan 0.000 0.529 524 T N 1.894 116.541 114.554 0.156 0.000 2.812 524 T HA 0.451 4.805 4.350 0.007 0.000 0.282 524 T C -0.770 173.972 174.700 0.070 0.000 0.990 524 T CA -0.449 61.719 62.100 0.113 0.000 0.960 524 T CB 1.849 70.798 68.868 0.135 0.000 0.948 524 T HN 0.113 nan 8.240 nan 0.000 0.438 525 M N 3.933 123.560 119.600 0.045 0.000 2.253 525 M HA 0.515 4.999 4.480 0.007 0.000 0.314 525 M C -1.293 175.012 176.300 0.007 0.000 1.019 525 M CA -0.511 54.801 55.300 0.021 0.000 0.932 525 M CB 1.410 34.018 32.600 0.014 0.000 1.606 525 M HN 0.576 nan 8.290 nan 0.000 0.430 526 R N 2.669 123.165 120.500 -0.007 0.000 2.686 526 R HA 0.688 5.032 4.340 0.007 0.000 0.286 526 R C -1.282 174.996 176.300 -0.037 0.000 0.969 526 R CA -0.862 55.227 56.100 -0.017 0.000 0.898 526 R CB 2.687 32.978 30.300 -0.015 0.000 1.183 526 R HN 0.485 nan 8.270 nan 0.000 0.456 527 V N 3.951 123.842 119.914 -0.039 0.000 2.333 527 V HA 0.349 4.473 4.120 0.007 0.000 0.274 527 V C -0.001 176.058 176.094 -0.059 0.000 1.028 527 V CA -0.594 61.672 62.300 -0.056 0.000 0.851 527 V CB 1.133 32.927 31.823 -0.047 0.000 1.000 527 V HN 0.574 nan 8.190 nan 0.000 0.456 528 V N 3.967 123.833 119.914 -0.081 0.000 2.914 528 V HA 0.831 4.955 4.120 0.007 0.000 0.314 528 V C -2.761 173.269 176.094 -0.108 0.000 1.084 528 V CA -2.506 59.746 62.300 -0.081 0.000 0.963 528 V CB 2.579 34.356 31.823 -0.076 0.000 1.025 528 V HN 0.622 nan 8.190 nan 0.000 0.432 529 P HA 0.362 nan 4.420 nan 0.000 0.286 529 P C -0.424 176.809 177.300 -0.112 0.000 1.261 529 P CA -0.387 62.654 63.100 -0.097 0.000 0.821 529 P CB 1.788 33.453 31.700 -0.060 0.000 1.013 530 V N 5.302 125.129 119.914 -0.145 0.000 2.485 530 V HA 0.062 4.186 4.120 0.007 0.000 0.287 530 V C -1.656 174.417 176.094 -0.035 0.000 1.022 530 V CA -0.780 61.445 62.300 -0.125 0.000 1.067 530 V CB -0.270 31.473 31.823 -0.134 0.000 0.967 530 V HN 0.601 nan 8.190 nan 0.000 0.479 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.101 63.100 0.002 0.000 0.800 531 P CB 0.000 31.703 31.700 0.006 0.000 0.726