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_C 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 0.000 176.014 176.000 0.023 0.000 1.003 14 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 14 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 15 T N 1.192 115.768 114.554 0.037 0.000 2.903 15 T HA 0.322 4.676 4.350 0.007 0.000 0.299 15 T C -1.087 173.645 174.700 0.054 0.000 1.093 15 T CA -0.065 62.058 62.100 0.039 0.000 1.002 15 T CB 1.530 70.418 68.868 0.032 0.000 1.127 15 T HN 0.852 nan 8.240 nan 0.000 0.488 16 Q N 2.596 122.427 119.800 0.053 0.000 2.416 16 Q HA -0.303 4.041 4.340 0.007 0.000 0.319 16 Q C -0.425 175.633 176.000 0.097 0.000 1.318 16 Q CA 0.706 56.551 55.803 0.070 0.000 0.915 16 Q CB -1.669 27.109 28.738 0.067 0.000 1.184 16 Q HN 0.681 nan 8.270 nan 0.000 0.444 17 Q N -1.846 118.003 119.800 0.083 0.000 2.434 17 Q HA -0.214 4.130 4.340 0.007 0.000 0.299 17 Q C 0.687 176.766 176.000 0.132 0.000 1.286 17 Q CA 1.529 57.386 55.803 0.090 0.000 0.872 17 Q CB -2.040 26.748 28.738 0.083 0.000 1.193 17 Q HN 0.789 nan 8.270 nan 0.000 0.466 18 L N -1.266 120.034 121.223 0.128 0.000 2.291 18 L HA -0.130 4.214 4.340 0.007 0.000 0.214 18 L C 2.426 179.401 176.870 0.174 0.000 1.120 18 L CA 1.211 56.136 54.840 0.143 0.000 0.799 18 L CB -0.367 41.758 42.059 0.111 0.000 0.925 18 L HN 0.511 nan 8.230 nan 0.000 0.446 19 H N 0.076 119.177 119.070 0.053 0.000 2.357 19 H HA -0.140 4.423 4.556 0.011 0.000 0.301 19 H C 2.153 177.514 175.328 0.055 0.000 1.082 19 H CA 1.193 57.265 56.048 0.041 0.000 1.342 19 H CB 0.455 30.223 29.762 0.011 0.000 1.389 19 H HN 0.346 nan 8.280 nan 0.000 0.511 20 A N 0.964 123.765 122.820 -0.032 0.000 2.015 20 A HA -0.031 4.293 4.320 0.007 0.000 0.219 20 A C 2.552 180.283 177.584 0.245 0.000 1.163 20 A CA 1.178 53.152 52.037 -0.104 0.000 0.646 20 A CB -0.755 18.052 19.000 -0.322 0.000 0.806 20 A HN 0.572 nan 8.150 nan 0.000 0.448 21 A N -0.351 122.628 122.820 0.265 0.000 1.972 21 A HA -0.077 4.248 4.320 0.007 0.000 0.219 21 A C 2.047 179.776 177.584 0.242 0.000 1.169 21 A CA 1.665 53.897 52.037 0.325 0.000 0.635 21 A CB -0.518 18.628 19.000 0.244 0.000 0.810 21 A HN 0.548 nan 8.150 nan 0.000 0.446 22 M N -0.036 119.654 119.600 0.150 0.000 2.561 22 M HA 0.213 4.697 4.480 0.007 0.000 0.238 22 M C 0.979 177.338 176.300 0.099 0.000 1.131 22 M CA 0.145 55.508 55.300 0.106 0.000 1.046 22 M CB -0.199 32.451 32.600 0.084 0.000 1.532 22 M HN 0.347 nan 8.290 nan 0.000 0.497 23 A N 1.071 123.961 122.820 0.117 0.000 2.531 23 A HA -0.009 4.315 4.320 0.007 0.000 0.236 23 A C 0.564 178.263 177.584 0.190 0.000 1.062 23 A CA 0.007 52.089 52.037 0.075 0.000 0.760 23 A CB 0.158 19.153 19.000 -0.008 0.000 0.995 23 A HN 0.315 nan 8.150 nan 0.000 0.501 24 D N 0.020 120.492 120.400 0.121 0.000 2.348 24 D HA 0.052 4.697 4.640 0.007 0.000 0.211 24 D C 0.714 177.127 176.300 0.189 0.000 0.998 24 D CA 1.547 55.634 54.000 0.145 0.000 0.873 24 D CB 0.183 41.030 40.800 0.078 0.000 0.925 24 D HN 0.741 nan 8.370 nan 0.000 0.524 25 T N -3.247 111.393 114.554 0.143 0.000 2.906 25 T HA 0.266 4.621 4.350 0.007 0.000 0.295 25 T C 0.589 175.270 174.700 -0.032 0.000 1.061 25 T CA -0.865 61.309 62.100 0.124 0.000 1.000 25 T CB 1.589 70.492 68.868 0.059 0.000 1.103 25 T HN -0.191 nan 8.240 nan 0.000 0.486 26 F N 1.451 121.308 119.950 -0.155 0.000 2.146 26 F HA 0.054 4.580 4.527 -0.002 0.000 0.298 26 F C 1.811 177.487 175.800 -0.207 0.000 1.096 26 F CA 1.074 58.847 58.000 -0.378 0.000 1.275 26 F CB -0.423 38.502 39.000 -0.126 0.000 1.008 26 F HN 0.540 nan 8.300 nan 0.000 0.480 27 L N 0.880 122.035 121.223 -0.113 0.000 2.012 27 L HA -0.193 4.151 4.340 0.007 0.000 0.210 27 L C 2.279 179.006 176.870 -0.238 0.000 1.073 27 L CA 2.345 57.077 54.840 -0.180 0.000 0.748 27 L CB -1.261 40.772 42.059 -0.043 0.000 0.891 27 L HN 0.233 nan 8.230 nan 0.000 0.431 28 E N -1.434 118.661 120.200 -0.175 0.000 2.150 28 E HA -0.269 4.085 4.350 0.007 0.000 0.193 28 E C 2.185 178.636 176.600 -0.249 0.000 0.985 28 E CA 1.423 57.721 56.400 -0.169 0.000 0.814 28 E CB -0.289 29.350 29.700 -0.102 0.000 0.752 28 E HN 0.736 nan 8.360 nan 0.000 0.466 29 H N -0.241 118.557 119.070 -0.452 0.000 2.290 29 H HA -0.067 4.496 4.556 0.012 0.000 0.298 29 H C 1.913 176.957 175.328 -0.472 0.000 1.087 29 H CA 2.502 58.234 56.048 -0.527 0.000 1.291 29 H CB -0.164 29.025 29.762 -0.955 0.000 1.369 29 H HN 0.163 nan 8.280 nan 0.000 0.492 30 M N -0.661 118.547 119.600 -0.653 0.000 2.080 30 M HA -0.226 4.258 4.480 0.007 0.000 0.260 30 M C 2.558 178.638 176.300 -0.368 0.000 1.068 30 M CA 1.668 56.635 55.300 -0.554 0.000 1.109 30 M CB -0.430 31.864 32.600 -0.510 0.000 1.342 30 M HN 0.416 nan 8.290 nan 0.000 0.405 31 C N 0.039 119.166 119.300 -0.289 0.000 2.403 31 C HA -0.144 4.320 4.460 0.007 0.000 0.282 31 C C 2.520 177.406 174.990 -0.173 0.000 1.297 31 C CA 0.926 59.830 59.018 -0.190 0.000 1.785 31 C CB -1.400 26.254 27.740 -0.143 0.000 1.963 31 C HN 0.461 nan 8.230 nan 0.000 0.507 32 R N -0.124 120.233 120.500 -0.239 0.000 2.300 32 R HA 0.211 4.555 4.340 0.007 0.000 0.199 32 R C 0.275 176.477 176.300 -0.163 0.000 0.920 32 R CA -0.091 55.901 56.100 -0.180 0.000 1.046 32 R CB -0.076 30.062 30.300 -0.270 0.000 0.984 32 R HN 0.488 nan 8.270 nan 0.000 0.493 33 L N 2.219 123.296 121.223 -0.243 0.000 2.578 33 L HA -0.054 4.290 4.340 0.007 0.000 0.279 33 L C -0.008 176.806 176.870 -0.092 0.000 1.227 33 L CA 0.501 55.230 54.840 -0.186 0.000 0.900 33 L CB 0.025 41.962 42.059 -0.204 0.000 1.144 33 L HN -0.025 nan 8.230 nan 0.000 0.496 34 D N 3.537 123.906 120.400 -0.051 0.000 2.505 34 D HA 0.208 4.852 4.640 0.007 0.000 0.250 34 D C 0.774 177.065 176.300 -0.016 0.000 1.164 34 D CA -0.580 53.407 54.000 -0.022 0.000 0.870 34 D CB 1.407 42.210 40.800 0.004 0.000 1.160 34 D HN 0.463 nan 8.370 nan 0.000 0.549 35 I N -0.061 120.498 120.570 -0.019 0.000 2.850 35 I HA -0.007 4.167 4.170 0.007 0.000 0.266 35 I C 0.243 176.356 176.117 -0.006 0.000 1.257 35 I CA 0.871 62.164 61.300 -0.013 0.000 1.465 35 I CB 0.188 38.178 38.000 -0.015 0.000 1.091 35 I HN 0.018 nan 8.210 nan 0.000 0.467 36 D N 1.210 121.607 120.400 -0.005 0.000 2.342 36 D HA 0.105 4.749 4.640 0.007 0.000 0.221 36 D C 0.440 176.742 176.300 0.003 0.000 1.101 36 D CA 0.343 54.342 54.000 -0.002 0.000 0.837 36 D CB 0.529 41.325 40.800 -0.006 0.000 0.938 36 D HN 0.263 nan 8.370 nan 0.000 0.508 37 S N 1.876 117.581 115.700 0.008 0.000 2.528 37 S HA 0.400 4.874 4.470 0.007 0.000 0.303 37 S C -2.711 171.901 174.600 0.020 0.000 1.123 37 S CA -1.585 56.625 58.200 0.017 0.000 1.138 37 S CB 0.771 63.986 63.200 0.026 0.000 0.984 37 S HN -0.209 nan 8.310 nan 0.000 0.474 38 P HA 0.260 nan 4.420 nan 0.000 0.268 38 P C -2.496 174.821 177.300 0.028 0.000 1.205 38 P CA -1.188 61.924 63.100 0.021 0.000 0.771 38 P CB 0.026 31.736 31.700 0.017 0.000 0.858 39 P HA 0.179 nan 4.420 nan 0.000 0.277 39 P C 0.276 177.592 177.300 0.027 0.000 1.271 39 P CA -0.402 62.718 63.100 0.034 0.000 0.795 39 P CB 0.703 32.425 31.700 0.036 0.000 1.101 40 I N -2.281 118.302 120.570 0.021 0.000 3.433 40 I HA 0.114 4.288 4.170 0.007 0.000 0.265 40 I C 1.063 177.187 176.117 0.011 0.000 1.186 40 I CA -0.330 60.976 61.300 0.010 0.000 1.008 40 I CB -0.756 37.234 38.000 -0.017 0.000 1.552 40 I HN 0.170 nan 8.210 nan 0.000 0.790 41 T N 1.294 115.861 114.554 0.021 0.000 2.942 41 T HA 0.123 4.477 4.350 0.007 0.000 0.265 41 T C 0.957 175.680 174.700 0.037 0.000 1.062 41 T CA 0.895 63.030 62.100 0.058 0.000 1.139 41 T CB -0.258 68.686 68.868 0.127 0.000 0.883 41 T HN 0.720 nan 8.240 nan 0.000 0.468 42 A N 2.099 124.846 122.820 -0.123 0.000 2.409 42 A HA 0.523 4.847 4.320 0.007 0.000 0.262 42 A C 0.357 177.880 177.584 -0.101 0.000 1.113 42 A CA -0.465 51.404 52.037 -0.280 0.000 0.790 42 A CB 0.097 18.603 19.000 -0.823 0.000 1.046 42 A HN 0.406 nan 8.150 nan 0.000 0.496 43 R N 2.764 123.263 120.500 -0.001 0.000 2.295 43 R HA 0.272 4.616 4.340 0.007 0.000 0.324 43 R C -0.530 175.808 176.300 0.062 0.000 0.968 43 R CA -0.690 55.433 56.100 0.040 0.000 0.837 43 R CB 0.567 30.905 30.300 0.064 0.000 1.133 43 R HN 0.787 nan 8.270 nan 0.000 0.450 44 N N 1.567 120.298 118.700 0.051 0.000 2.395 44 N HA -0.020 4.724 4.740 0.007 0.000 0.175 44 N C -0.342 175.217 175.510 0.082 0.000 1.029 44 N CA 0.717 53.811 53.050 0.073 0.000 0.897 44 N CB 0.354 38.882 38.487 0.068 0.000 0.991 44 N HN 0.523 nan 8.380 nan 0.000 0.441 45 T N 0.949 115.540 114.554 0.062 0.000 2.779 45 T HA 0.359 4.714 4.350 0.007 0.000 0.296 45 T C 0.783 175.506 174.700 0.037 0.000 0.938 45 T CA -0.508 61.620 62.100 0.047 0.000 1.119 45 T CB 1.098 69.986 68.868 0.032 0.000 0.891 45 T HN 0.111 nan 8.240 nan 0.000 0.526 46 G N 2.654 111.475 108.800 0.036 0.000 2.491 46 G HA2 0.491 4.455 3.960 0.007 0.000 0.242 46 G HA3 0.491 4.455 3.960 0.007 0.000 0.242 46 G C -0.388 174.501 174.900 -0.019 0.000 1.266 46 G CA -0.558 44.549 45.100 0.012 0.000 0.844 46 G HN 0.760 nan 8.290 nan 0.000 0.571 47 I N 1.649 122.186 120.570 -0.054 0.000 2.362 47 I HA 0.313 4.487 4.170 0.007 0.000 0.289 47 I C -0.256 175.838 176.117 -0.039 0.000 0.994 47 I CA -0.478 60.799 61.300 -0.039 0.000 1.158 47 I CB 1.807 39.785 38.000 -0.037 0.000 1.315 47 I HN 0.206 nan 8.210 nan 0.000 0.451 48 I N 5.846 126.415 120.570 -0.001 0.000 2.339 48 I HA 0.350 4.524 4.170 0.007 0.000 0.290 48 I C -0.685 175.461 176.117 0.050 0.000 0.994 48 I CA -0.410 60.916 61.300 0.043 0.000 1.191 48 I CB 1.398 39.453 38.000 0.091 0.000 1.343 48 I HN 0.508 nan 8.210 nan 0.000 0.458 49 C N 3.907 123.238 119.300 0.051 0.000 2.379 49 C HA 0.430 4.894 4.460 0.007 0.000 0.323 49 C C 0.654 175.692 174.990 0.080 0.000 1.262 49 C CA -0.586 58.465 59.018 0.055 0.000 1.581 49 C CB 1.156 28.917 27.740 0.035 0.000 2.221 49 C HN 0.660 nan 8.230 nan 0.000 0.497 50 T N 5.086 119.694 114.554 0.091 0.000 2.761 50 T HA 0.306 4.660 4.350 0.007 0.000 0.296 50 T C 0.343 175.103 174.700 0.101 0.000 0.934 50 T CA -0.047 62.120 62.100 0.111 0.000 1.091 50 T CB 0.005 68.945 68.868 0.120 0.000 0.896 50 T HN 0.355 nan 8.240 nan 0.000 0.515 51 I N 3.136 123.773 120.570 0.110 0.000 2.472 51 I HA 0.644 4.818 4.170 0.007 0.000 0.290 51 I C 0.994 177.194 176.117 0.138 0.000 1.016 51 I CA -0.058 61.303 61.300 0.102 0.000 1.348 51 I CB 0.779 38.831 38.000 0.087 0.000 1.417 51 I HN 0.809 nan 8.210 nan 0.000 0.521 52 G N 5.687 114.559 108.800 0.120 0.000 2.650 52 G HA2 0.408 4.372 3.960 0.007 0.000 0.310 52 G HA3 0.408 4.372 3.960 0.007 0.000 0.310 52 G C -2.653 172.320 174.900 0.121 0.000 1.270 52 G CA -0.345 44.848 45.100 0.154 0.000 0.810 52 G HN 0.260 nan 8.290 nan 0.000 0.493 53 P HA -0.059 nan 4.420 nan 0.000 0.217 53 P C 1.752 179.076 177.300 0.039 0.000 1.148 53 P CA 2.428 65.573 63.100 0.075 0.000 0.834 53 P CB 0.180 31.905 31.700 0.041 0.000 0.783 54 A N -1.143 121.695 122.820 0.030 0.000 2.208 54 A HA 0.062 4.386 4.320 0.007 0.000 0.209 54 A C 1.578 179.173 177.584 0.019 0.000 1.161 54 A CA 1.318 53.362 52.037 0.012 0.000 0.782 54 A CB -0.576 18.424 19.000 -0.000 0.000 0.816 54 A HN 0.296 nan 8.150 nan 0.000 0.477 55 S N -2.282 113.438 115.700 0.032 0.000 2.993 55 S HA 0.218 4.692 4.470 0.007 0.000 0.257 55 S C 1.071 175.688 174.600 0.029 0.000 0.997 55 S CA 0.017 58.237 58.200 0.032 0.000 1.191 55 S CB -0.205 63.019 63.200 0.041 0.000 1.143 55 S HN 0.453 nan 8.310 nan 0.000 0.655 56 R N 2.921 123.435 120.500 0.023 0.000 2.115 56 R HA 0.083 4.427 4.340 0.007 0.000 0.226 56 R C 0.941 177.235 176.300 -0.010 0.000 1.100 56 R CA 1.139 57.238 56.100 -0.002 0.000 0.980 56 R CB -0.177 30.114 30.300 -0.016 0.000 0.875 56 R HN 0.548 nan 8.270 nan 0.000 0.445 57 S N -0.669 115.031 115.700 0.000 0.000 2.560 57 S HA -0.003 4.471 4.470 0.007 0.000 0.284 57 S C 1.472 176.076 174.600 0.007 0.000 1.327 57 S CA -0.553 57.646 58.200 -0.001 0.000 1.055 57 S CB 1.632 64.834 63.200 0.003 0.000 0.868 57 S HN -0.003 nan 8.310 nan 0.000 0.506 58 V N 2.722 122.637 119.914 0.003 0.000 2.282 58 V HA -0.215 3.909 4.120 0.007 0.000 0.249 58 V C 2.767 178.871 176.094 0.016 0.000 1.057 58 V CA 2.520 64.824 62.300 0.008 0.000 1.032 58 V CB -1.260 30.562 31.823 -0.003 0.000 0.645 58 V HN 1.079 nan 8.190 nan 0.000 0.447 59 E N 0.396 120.603 120.200 0.010 0.000 2.058 59 E HA -0.256 4.098 4.350 0.007 0.000 0.194 59 E C 2.259 178.879 176.600 0.033 0.000 0.997 59 E CA 2.087 58.496 56.400 0.016 0.000 0.801 59 E CB -0.213 29.492 29.700 0.009 0.000 0.746 59 E HN 0.799 nan 8.360 nan 0.000 0.450 60 T N -0.838 113.734 114.554 0.029 0.000 2.904 60 T HA -0.075 4.279 4.350 0.007 0.000 0.267 60 T C 1.900 176.629 174.700 0.048 0.000 1.059 60 T CA 0.497 62.618 62.100 0.036 0.000 1.137 60 T CB -0.109 68.774 68.868 0.026 0.000 0.879 60 T HN 0.043 nan 8.240 nan 0.000 0.467 61 L N 1.345 122.598 121.223 0.049 0.000 2.083 61 L HA 0.065 4.409 4.340 0.007 0.000 0.209 61 L C 2.597 179.529 176.870 0.102 0.000 1.083 61 L CA 1.680 56.557 54.840 0.061 0.000 0.752 61 L CB -1.066 41.026 42.059 0.055 0.000 0.899 61 L HN 0.396 nan 8.230 nan 0.000 0.433 62 K N -0.491 119.988 120.400 0.131 0.000 2.032 62 K HA -0.186 4.138 4.320 0.007 0.000 0.209 62 K C 1.876 178.602 176.600 0.210 0.000 1.048 62 K CA 1.138 57.575 56.287 0.250 0.000 0.927 62 K CB -0.019 32.585 32.500 0.173 0.000 0.712 62 K HN 0.248 nan 8.250 nan 0.000 0.441 63 E N 0.461 120.736 120.200 0.124 0.000 2.106 63 E HA -0.123 4.231 4.350 0.007 0.000 0.192 63 E C 2.017 178.651 176.600 0.057 0.000 0.984 63 E CA 0.943 57.396 56.400 0.088 0.000 0.806 63 E CB -0.084 29.656 29.700 0.066 0.000 0.750 63 E HN 0.305 nan 8.360 nan 0.000 0.458 64 M N 0.176 119.807 119.600 0.050 0.000 2.080 64 M HA -0.128 4.356 4.480 0.007 0.000 0.260 64 M C 2.502 178.799 176.300 -0.006 0.000 1.068 64 M CA 1.205 56.520 55.300 0.025 0.000 1.109 64 M CB -0.834 31.782 32.600 0.027 0.000 1.342 64 M HN 0.087 nan 8.290 nan 0.000 0.405 65 I N 0.150 120.713 120.570 -0.011 0.000 2.142 65 I HA -0.332 3.842 4.170 0.007 0.000 0.240 65 I C 2.323 178.357 176.117 -0.140 0.000 1.078 65 I CA 1.473 62.712 61.300 -0.100 0.000 1.343 65 I CB -0.494 37.426 38.000 -0.133 0.000 1.046 65 I HN 0.302 nan 8.210 nan 0.000 0.405 66 K N 0.362 120.704 120.400 -0.096 0.000 2.211 66 K HA -0.108 4.216 4.320 0.007 0.000 0.204 66 K C 2.125 178.704 176.600 -0.035 0.000 1.047 66 K CA 1.371 57.610 56.287 -0.080 0.000 0.935 66 K CB -0.172 32.336 32.500 0.013 0.000 0.728 66 K HN 0.150 nan 8.250 nan 0.000 0.452 67 S N -0.840 114.851 115.700 -0.015 0.000 2.489 67 S HA 0.030 4.504 4.470 0.007 0.000 0.228 67 S C 1.216 175.810 174.600 -0.010 0.000 0.995 67 S CA 0.917 59.117 58.200 -0.000 0.000 0.934 67 S CB 0.462 63.670 63.200 0.014 0.000 0.771 67 S HN 0.641 nan 8.310 nan 0.000 0.522 68 G N 0.786 109.564 108.800 -0.037 0.000 2.273 68 G HA2 -0.171 3.793 3.960 0.007 0.000 0.162 68 G HA3 -0.171 3.793 3.960 0.007 0.000 0.162 68 G C 0.085 174.937 174.900 -0.080 0.000 1.006 68 G CA -0.197 44.877 45.100 -0.044 0.000 0.704 68 G HN 0.395 nan 8.290 nan 0.000 0.487 69 M N 1.074 120.624 119.600 -0.083 0.000 2.248 69 M HA 0.343 4.827 4.480 0.007 0.000 0.345 69 M C 0.996 177.178 176.300 -0.196 0.000 1.243 69 M CA 1.060 56.300 55.300 -0.101 0.000 1.090 69 M CB 0.182 32.746 32.600 -0.061 0.000 1.683 69 M HN 0.243 nan 8.290 nan 0.000 0.450 70 N N 2.309 120.855 118.700 -0.257 0.000 2.445 70 N HA 0.197 4.941 4.740 0.007 0.000 0.204 70 N C -1.125 174.177 175.510 -0.347 0.000 1.098 70 N CA -0.232 52.496 53.050 -0.537 0.000 0.859 70 N CB 1.096 39.111 38.487 -0.785 0.000 1.249 70 N HN 0.387 nan 8.380 nan 0.000 0.462 71 V N 0.936 120.763 119.914 -0.145 0.000 2.638 71 V HA 0.680 4.804 4.120 0.007 0.000 0.306 71 V C -1.004 175.095 176.094 0.008 0.000 1.052 71 V CA -1.166 61.118 62.300 -0.027 0.000 0.885 71 V CB 1.627 33.485 31.823 0.059 0.000 0.999 71 V HN 0.109 nan 8.190 nan 0.000 0.424 72 A N 4.779 127.605 122.820 0.010 0.000 2.252 72 A HA 0.719 5.044 4.320 0.007 0.000 0.309 72 A C 0.009 177.609 177.584 0.027 0.000 1.285 72 A CA -0.466 51.587 52.037 0.027 0.000 0.900 72 A CB 0.327 19.341 19.000 0.024 0.000 1.157 72 A HN 0.855 nan 8.150 nan 0.000 0.536 73 R N 3.330 123.870 120.500 0.067 0.000 2.265 73 R HA 0.577 4.921 4.340 0.007 0.000 0.319 73 R C -1.400 174.957 176.300 0.094 0.000 1.006 73 R CA -0.451 55.687 56.100 0.064 0.000 0.880 73 R CB 0.480 30.898 30.300 0.196 0.000 1.077 73 R HN 0.705 nan 8.270 nan 0.000 0.454 74 L N 4.093 125.364 121.223 0.081 0.000 2.287 74 L HA 0.331 4.675 4.340 0.007 0.000 0.287 74 L C -0.138 176.837 176.870 0.175 0.000 1.022 74 L CA -0.956 53.970 54.840 0.143 0.000 0.814 74 L CB 1.374 43.533 42.059 0.166 0.000 1.217 74 L HN 0.574 nan 8.230 nan 0.000 0.420 75 N N 2.606 121.417 118.700 0.185 0.000 2.521 75 N HA 0.152 4.897 4.740 0.007 0.000 0.236 75 N C 0.217 175.822 175.510 0.159 0.000 1.067 75 N CA -0.220 52.950 53.050 0.200 0.000 0.939 75 N CB 0.380 38.995 38.487 0.215 0.000 1.201 75 N HN 0.354 nan 8.380 nan 0.000 0.511 76 F N 1.028 120.953 119.950 -0.042 0.000 2.805 76 F HA -0.021 4.511 4.527 0.007 0.000 0.301 76 F C 2.237 178.053 175.800 0.028 0.000 1.196 76 F CA 0.277 58.271 58.000 -0.010 0.000 1.439 76 F CB -0.292 38.675 39.000 -0.056 0.000 1.117 76 F HN 0.539 nan 8.300 nan 0.000 0.581 77 S N -1.482 114.238 115.700 0.034 0.000 2.607 77 S HA -0.000 4.474 4.470 0.007 0.000 0.224 77 S C 0.405 174.754 174.600 -0.419 0.000 0.969 77 S CA 0.290 58.389 58.200 -0.169 0.000 0.927 77 S CB -0.430 62.619 63.200 -0.252 0.000 0.772 77 S HN 0.268 nan 8.310 nan 0.000 0.533 78 H N -0.057 119.070 119.070 0.095 0.000 2.980 78 H HA 0.605 5.165 4.556 0.007 0.000 0.367 78 H C 0.568 175.863 175.328 -0.055 0.000 1.206 78 H CA -0.087 55.963 56.048 0.003 0.000 1.126 78 H CB 1.213 30.952 29.762 -0.038 0.000 1.838 78 H HN 0.437 nan 8.280 nan 0.000 0.552 79 G N 1.011 109.752 108.800 -0.097 0.000 2.716 79 G HA2 -0.142 3.823 3.960 0.007 0.000 0.686 79 G HA3 -0.142 3.823 3.960 0.007 0.000 0.686 79 G C 0.042 174.809 174.900 -0.222 0.000 1.337 79 G CA -0.276 44.592 45.100 -0.386 0.000 0.829 79 G HN 0.867 nan 8.290 nan 0.000 0.599 80 T N -1.900 112.525 114.554 -0.216 0.000 2.862 80 T HA 0.589 4.943 4.350 0.007 0.000 0.276 80 T C 1.305 176.007 174.700 0.003 0.000 0.974 80 T CA 0.394 62.444 62.100 -0.083 0.000 0.966 80 T CB 1.376 70.204 68.868 -0.068 0.000 1.072 80 T HN 0.683 nan 8.240 nan 0.000 0.538 81 H N -0.590 118.365 119.070 -0.192 0.000 2.421 81 H HA -0.071 4.489 4.556 0.007 0.000 0.298 81 H C 2.288 177.534 175.328 -0.137 0.000 1.087 81 H CA 1.399 57.186 56.048 -0.435 0.000 1.330 81 H CB 0.301 29.586 29.762 -0.795 0.000 1.388 81 H HN 0.869 nan 8.280 nan 0.000 0.526 82 E N 0.875 121.118 120.200 0.072 0.000 2.051 82 E HA -0.248 4.106 4.350 0.007 0.000 0.192 82 E C 1.987 178.636 176.600 0.081 0.000 0.991 82 E CA 1.111 57.566 56.400 0.092 0.000 0.799 82 E CB -0.233 29.503 29.700 0.059 0.000 0.748 82 E HN 0.499 nan 8.360 nan 0.000 0.449 83 Y N 0.695 120.930 120.300 -0.109 0.000 2.070 83 Y HA -0.297 4.257 4.550 0.007 0.000 0.280 83 Y C 2.163 177.973 175.900 -0.149 0.000 1.148 83 Y CA 2.631 60.619 58.100 -0.187 0.000 1.125 83 Y CB -0.466 37.781 38.460 -0.355 0.000 0.975 83 Y HN 0.232 nan 8.280 nan 0.000 0.492 84 H N -0.857 118.256 119.070 0.072 0.000 2.421 84 H HA -0.080 4.481 4.556 0.007 0.000 0.298 84 H C 2.251 177.665 175.328 0.144 0.000 1.087 84 H CA 0.841 56.917 56.048 0.046 0.000 1.330 84 H CB -0.191 29.592 29.762 0.034 0.000 1.388 84 H HN 0.489 nan 8.280 nan 0.000 0.526 85 A N 0.744 123.779 122.820 0.360 0.000 1.930 85 A HA -0.205 4.119 4.320 0.007 0.000 0.217 85 A C 2.162 179.811 177.584 0.107 0.000 1.175 85 A CA 1.690 53.907 52.037 0.301 0.000 0.627 85 A CB -0.262 18.959 19.000 0.368 0.000 0.815 85 A HN 0.519 nan 8.150 nan 0.000 0.443 86 E N -0.833 119.377 120.200 0.017 0.000 2.107 86 E HA -0.112 4.242 4.350 0.007 0.000 0.191 86 E C 1.899 178.442 176.600 -0.096 0.000 0.982 86 E CA 1.326 57.694 56.400 -0.054 0.000 0.809 86 E CB -0.043 29.594 29.700 -0.105 0.000 0.756 86 E HN 0.555 nan 8.360 nan 0.000 0.459 87 T N 1.413 115.869 114.554 -0.164 0.000 2.684 87 T HA -0.156 4.198 4.350 0.007 0.000 0.267 87 T C 1.893 176.582 174.700 -0.017 0.000 1.036 87 T CA 1.315 63.337 62.100 -0.129 0.000 1.148 87 T CB -0.212 68.582 68.868 -0.124 0.000 0.863 87 T HN 0.174 nan 8.240 nan 0.000 0.436 88 I N 0.953 121.543 120.570 0.034 0.000 2.208 88 I HA -0.231 3.943 4.170 0.007 0.000 0.245 88 I C 2.666 178.797 176.117 0.023 0.000 1.097 88 I CA 1.424 62.749 61.300 0.042 0.000 1.363 88 I CB -0.331 37.703 38.000 0.056 0.000 1.051 88 I HN 0.224 nan 8.210 nan 0.000 0.413 89 K N 0.982 121.392 120.400 0.018 0.000 2.057 89 K HA -0.220 4.104 4.320 0.007 0.000 0.207 89 K C 1.848 178.455 176.600 0.011 0.000 1.049 89 K CA 1.833 58.128 56.287 0.013 0.000 0.931 89 K CB -0.068 32.438 32.500 0.011 0.000 0.714 89 K HN 0.266 nan 8.250 nan 0.000 0.440 90 N N 0.605 119.304 118.700 -0.001 0.000 2.188 90 N HA -0.122 4.622 4.740 0.007 0.000 0.184 90 N C 1.808 177.330 175.510 0.021 0.000 1.018 90 N CA 1.054 54.105 53.050 0.001 0.000 0.858 90 N CB -0.337 38.140 38.487 -0.016 0.000 0.989 90 N HN 0.015 nan 8.380 nan 0.000 0.426 91 V N 1.311 121.240 119.914 0.024 0.000 2.261 91 V HA -0.203 3.921 4.120 0.007 0.000 0.246 91 V C 2.277 178.405 176.094 0.057 0.000 1.047 91 V CA 1.594 63.918 62.300 0.040 0.000 1.015 91 V CB -0.398 31.447 31.823 0.035 0.000 0.642 91 V HN 0.245 nan 8.190 nan 0.000 0.446 92 R N -0.362 120.169 120.500 0.052 0.000 2.096 92 R HA -0.121 4.223 4.340 0.007 0.000 0.235 92 R C 2.423 178.768 176.300 0.075 0.000 1.127 92 R CA 1.837 57.978 56.100 0.069 0.000 0.968 92 R CB -0.665 29.667 30.300 0.052 0.000 0.861 92 R HN 0.514 nan 8.270 nan 0.000 0.440 93 T N 0.777 115.360 114.554 0.049 0.000 2.708 93 T HA -0.157 4.197 4.350 0.007 0.000 0.266 93 T C 1.954 176.678 174.700 0.040 0.000 1.037 93 T CA 1.497 63.618 62.100 0.034 0.000 1.146 93 T CB -0.289 68.587 68.868 0.013 0.000 0.865 93 T HN 0.387 nan 8.240 nan 0.000 0.435 94 A N 1.309 124.161 122.820 0.054 0.000 1.877 94 A HA -0.143 4.181 4.320 0.007 0.000 0.216 94 A C 2.568 180.267 177.584 0.191 0.000 1.186 94 A CA 2.202 54.287 52.037 0.080 0.000 0.620 94 A CB -1.306 17.757 19.000 0.105 0.000 0.822 94 A HN 0.488 nan 8.150 nan 0.000 0.443 95 T N 0.132 114.810 114.554 0.207 0.000 2.708 95 T HA -0.101 4.253 4.350 0.007 0.000 0.266 95 T C 1.650 176.591 174.700 0.402 0.000 1.037 95 T CA 1.505 63.774 62.100 0.281 0.000 1.146 95 T CB -0.247 68.718 68.868 0.161 0.000 0.865 95 T HN 0.462 nan 8.240 nan 0.000 0.435 96 E N 1.653 122.025 120.200 0.286 0.000 2.418 96 E HA -0.023 4.331 4.350 0.007 0.000 0.197 96 E C 2.413 179.104 176.600 0.150 0.000 1.026 96 E CA 0.607 57.170 56.400 0.272 0.000 0.862 96 E CB -0.521 29.266 29.700 0.144 0.000 0.799 96 E HN 0.664 nan 8.360 nan 0.000 0.518 97 S N -0.302 115.404 115.700 0.010 0.000 2.500 97 S HA -0.095 4.379 4.470 0.007 0.000 0.239 97 S C 1.370 175.790 174.600 -0.299 0.000 0.989 97 S CA 0.557 58.625 58.200 -0.219 0.000 0.951 97 S CB -0.418 62.527 63.200 -0.426 0.000 0.759 97 S HN 0.157 nan 8.310 nan 0.000 0.523 98 F N 0.770 120.816 119.950 0.160 0.000 2.678 98 F HA 0.585 5.116 4.527 0.008 0.000 0.305 98 F C 2.189 178.183 175.800 0.323 0.000 1.090 98 F CA -0.243 57.875 58.000 0.197 0.000 1.272 98 F CB -0.195 38.897 39.000 0.152 0.000 1.060 98 F HN 0.248 nan 8.300 nan 0.000 0.576 99 A N -0.334 122.740 122.820 0.424 0.000 2.172 99 A HA -0.087 4.237 4.320 0.007 0.000 0.216 99 A C 2.208 179.828 177.584 0.059 0.000 1.154 99 A CA 1.482 53.603 52.037 0.140 0.000 0.701 99 A CB -0.765 18.184 19.000 -0.084 0.000 0.789 99 A HN 0.279 nan 8.150 nan 0.000 0.465 100 S N 0.006 115.765 115.700 0.098 0.000 2.370 100 S HA -0.136 4.338 4.470 0.007 0.000 0.226 100 S C 0.874 175.518 174.600 0.073 0.000 1.033 100 S CA 1.373 59.608 58.200 0.058 0.000 1.011 100 S CB -0.184 63.049 63.200 0.055 0.000 0.852 100 S HN 0.691 nan 8.310 nan 0.000 0.457 101 D N 0.769 121.249 120.400 0.134 0.000 2.462 101 D HA 0.350 4.994 4.640 0.007 0.000 0.249 101 D C -2.284 174.141 176.300 0.208 0.000 1.117 101 D CA -2.615 51.471 54.000 0.144 0.000 0.900 101 D CB 1.321 42.205 40.800 0.141 0.000 1.039 101 D HN -0.085 nan 8.370 nan 0.000 0.516 102 P HA -0.038 nan 4.420 nan 0.000 0.223 102 P C 1.478 179.058 177.300 0.466 0.000 1.144 102 P CA 0.732 63.998 63.100 0.278 0.000 0.783 102 P CB 0.320 32.083 31.700 0.104 0.000 0.771 103 I N -1.535 119.251 120.570 0.360 0.000 2.394 103 I HA -0.144 4.031 4.170 0.007 0.000 0.251 103 I C 1.454 177.633 176.117 0.105 0.000 1.136 103 I CA 1.105 62.535 61.300 0.216 0.000 1.425 103 I CB -0.250 37.828 38.000 0.130 0.000 1.079 103 I HN -0.052 nan 8.210 nan 0.000 0.425 104 L N -0.745 120.571 121.223 0.154 0.000 2.766 104 L HA 0.143 4.487 4.340 0.007 0.000 0.242 104 L C 0.428 177.393 176.870 0.159 0.000 1.136 104 L CA 0.053 54.959 54.840 0.109 0.000 0.933 104 L CB -1.107 41.001 42.059 0.082 0.000 1.241 104 L HN 0.173 nan 8.230 nan 0.000 0.522 105 Y N 2.571 122.944 120.300 0.122 0.000 2.526 105 Y HA 0.190 4.744 4.550 0.007 0.000 0.330 105 Y C 0.403 176.350 175.900 0.077 0.000 1.156 105 Y CA 0.067 58.241 58.100 0.123 0.000 1.419 105 Y CB 0.391 38.947 38.460 0.160 0.000 1.250 105 Y HN 0.011 nan 8.280 nan 0.000 0.540 106 R N 7.954 128.082 120.500 -0.621 0.000 2.310 106 R HA 0.358 4.702 4.340 0.007 0.000 0.324 106 R C -2.598 173.292 176.300 -0.683 0.000 0.955 106 R CA -1.932 53.877 56.100 -0.485 0.000 0.830 106 R CB 1.061 31.148 30.300 -0.354 0.000 1.154 106 R HN 0.515 nan 8.270 nan 0.000 0.458 107 P HA 0.028 nan 4.420 nan 0.000 0.269 107 P C -0.899 176.412 177.300 0.019 0.000 1.209 107 P CA -0.193 62.845 63.100 -0.104 0.000 0.776 107 P CB 0.778 32.521 31.700 0.072 0.000 0.876 108 V N 1.868 121.797 119.914 0.025 0.000 2.525 108 V HA 0.599 4.723 4.120 0.007 0.000 0.299 108 V C 0.159 176.293 176.094 0.068 0.000 1.034 108 V CA -0.791 61.515 62.300 0.010 0.000 0.863 108 V CB 1.571 33.371 31.823 -0.038 0.000 0.999 108 V HN 0.680 nan 8.190 nan 0.000 0.423 109 A N 4.493 127.365 122.820 0.087 0.000 2.264 109 A HA 0.893 5.217 4.320 0.007 0.000 0.304 109 A C -0.548 177.049 177.584 0.021 0.000 1.100 109 A CA -0.500 51.581 52.037 0.075 0.000 0.839 109 A CB 1.277 20.345 19.000 0.114 0.000 1.121 109 A HN 0.741 nan 8.150 nan 0.000 0.496 110 V N 0.295 120.205 119.914 -0.007 0.000 2.540 110 V HA 0.682 4.806 4.120 0.007 0.000 0.302 110 V C 0.213 176.231 176.094 -0.126 0.000 1.035 110 V CA -0.153 62.120 62.300 -0.044 0.000 0.873 110 V CB 1.266 33.071 31.823 -0.029 0.000 0.992 110 V HN 1.259 nan 8.190 nan 0.000 0.428 111 A N 4.818 127.508 122.820 -0.218 0.000 2.365 111 A HA 0.893 5.217 4.320 0.007 0.000 0.318 111 A C -1.142 176.184 177.584 -0.431 0.000 1.091 111 A CA -0.585 51.150 52.037 -0.504 0.000 0.763 111 A CB 1.529 19.889 19.000 -1.068 0.000 1.248 111 A HN 0.904 nan 8.150 nan 0.000 0.442 112 L N 2.223 123.177 121.223 -0.449 0.000 2.298 112 L HA 0.452 4.796 4.340 0.007 0.000 0.284 112 L C -1.047 175.647 176.870 -0.294 0.000 1.013 112 L CA -0.527 54.127 54.840 -0.310 0.000 0.824 112 L CB 1.121 42.929 42.059 -0.419 0.000 1.221 112 L HN 0.738 nan 8.230 nan 0.000 0.418 113 D N 4.127 124.478 120.400 -0.082 0.000 2.373 113 D HA 0.163 4.807 4.640 0.007 0.000 0.227 113 D C -0.179 176.171 176.300 0.083 0.000 1.091 113 D CA -0.183 53.855 54.000 0.065 0.000 0.840 113 D CB 1.472 42.392 40.800 0.200 0.000 1.060 113 D HN 0.613 nan 8.370 nan 0.000 0.502 114 T N 0.987 115.560 114.554 0.032 0.000 2.900 114 T HA 0.066 4.420 4.350 0.007 0.000 0.307 114 T C 1.289 176.052 174.700 0.105 0.000 1.065 114 T CA -0.409 61.718 62.100 0.045 0.000 1.105 114 T CB 2.002 70.883 68.868 0.021 0.000 0.979 114 T HN 0.447 nan 8.240 nan 0.000 0.544 115 K N 2.042 122.524 120.400 0.137 0.000 2.001 115 K HA 0.155 4.479 4.320 0.007 0.000 0.208 115 K C 1.334 178.041 176.600 0.177 0.000 1.048 115 K CA 1.136 57.502 56.287 0.132 0.000 0.932 115 K CB -1.090 31.482 32.500 0.120 0.000 0.715 115 K HN 1.139 nan 8.250 nan 0.000 0.437 116 G N 0.545 109.438 108.800 0.156 0.000 2.645 116 G HA2 -0.224 3.740 3.960 0.007 0.000 0.246 116 G HA3 -0.224 3.740 3.960 0.007 0.000 0.246 116 G C -2.381 172.596 174.900 0.129 0.000 1.322 116 G CA -0.092 45.126 45.100 0.196 0.000 0.898 116 G HN 0.321 nan 8.290 nan 0.000 0.573 117 P HA 0.228 nan 4.420 nan 0.000 0.220 117 P C -0.032 177.003 177.300 -0.443 0.000 1.806 117 P CA 0.215 63.185 63.100 -0.216 0.000 0.976 117 P CB -0.688 30.846 31.700 -0.276 0.000 1.952 118 E N 1.215 121.304 120.200 -0.185 0.000 2.283 118 E HA 0.562 4.916 4.350 0.007 0.000 0.267 118 E C -0.222 176.281 176.600 -0.162 0.000 1.045 118 E CA -1.088 55.208 56.400 -0.174 0.000 0.884 118 E CB 1.209 30.983 29.700 0.124 0.000 1.106 118 E HN 0.183 nan 8.360 nan 0.000 0.408 119 I N 1.107 121.589 120.570 -0.146 0.000 2.441 119 I HA 0.431 4.605 4.170 0.007 0.000 0.295 119 I C -0.001 176.101 176.117 -0.025 0.000 0.994 119 I CA -0.811 60.424 61.300 -0.109 0.000 1.144 119 I CB 1.392 39.313 38.000 -0.132 0.000 1.314 119 I HN 0.356 nan 8.210 nan 0.000 0.445 120 R N 2.734 123.228 120.500 -0.011 0.000 2.725 120 R HA 0.513 4.857 4.340 0.007 0.000 0.277 120 R C -0.549 175.772 176.300 0.035 0.000 0.987 120 R CA -0.828 55.298 56.100 0.043 0.000 0.901 120 R CB 2.491 32.846 30.300 0.092 0.000 1.207 120 R HN 0.732 nan 8.270 nan 0.000 0.463 121 T N -1.240 113.365 114.554 0.086 0.000 2.788 121 T HA 0.457 4.811 4.350 0.007 0.000 0.280 121 T C 0.854 175.735 174.700 0.301 0.000 0.984 121 T CA -0.419 61.761 62.100 0.134 0.000 0.972 121 T CB 1.281 70.224 68.868 0.125 0.000 1.039 121 T HN 0.606 nan 8.240 nan 0.000 0.530 122 G N -0.378 108.708 108.800 0.476 0.000 2.574 122 G HA2 0.576 4.540 3.960 0.007 0.000 0.248 122 G HA3 0.576 4.540 3.960 0.007 0.000 0.248 122 G C -0.552 174.480 174.900 0.220 0.000 1.422 122 G CA -1.249 44.136 45.100 0.475 0.000 1.051 122 G HN 0.818 nan 8.290 nan 0.000 0.560 123 L N 0.733 122.028 121.223 0.119 0.000 2.334 123 L HA 0.323 4.667 4.340 0.007 0.000 0.277 123 L C 0.082 176.992 176.870 0.067 0.000 1.075 123 L CA -0.946 53.935 54.840 0.069 0.000 0.804 123 L CB 1.352 43.421 42.059 0.018 0.000 1.174 123 L HN 0.206 nan 8.230 nan 0.000 0.438 124 I N 2.231 122.836 120.570 0.059 0.000 2.813 124 I HA -0.009 4.165 4.170 0.007 0.000 0.287 124 I C 0.700 176.838 176.117 0.035 0.000 1.196 124 I CA 0.282 61.614 61.300 0.054 0.000 1.421 124 I CB 0.294 38.320 38.000 0.043 0.000 1.365 124 I HN 0.680 nan 8.210 nan 0.000 0.591 125 K N 3.404 123.827 120.400 0.038 0.000 2.187 125 K HA 0.127 4.451 4.320 0.007 0.000 0.247 125 K C 0.973 177.579 176.600 0.011 0.000 1.019 125 K CA 0.249 56.549 56.287 0.023 0.000 0.893 125 K CB 0.275 32.797 32.500 0.037 0.000 1.025 125 K HN 0.817 nan 8.250 nan 0.000 0.500 126 G N 0.856 109.656 108.800 -0.000 0.000 2.374 126 G HA2 -0.268 3.696 3.960 0.007 0.000 0.296 126 G HA3 -0.268 3.696 3.960 0.007 0.000 0.296 126 G C -0.573 174.327 174.900 -0.000 0.000 0.801 126 G CA 1.361 46.459 45.100 -0.004 0.000 0.926 126 G HN 0.454 nan 8.290 nan 0.000 0.488 127 S N -2.606 113.094 115.700 0.000 0.000 2.991 127 S HA 0.185 4.660 4.470 0.007 0.000 0.189 127 S C 1.015 175.619 174.600 0.006 0.000 0.688 127 S CA -0.116 58.085 58.200 0.002 0.000 0.751 127 S CB -0.722 62.481 63.200 0.006 0.000 1.271 127 S HN 1.350 nan 8.310 nan 0.000 0.543 128 G N 0.858 109.659 108.800 0.001 0.000 2.959 128 G HA2 0.200 4.165 3.960 0.007 0.000 0.203 128 G HA3 0.200 4.165 3.960 0.007 0.000 0.203 128 G C 0.743 175.650 174.900 0.011 0.000 1.176 128 G CA 1.221 46.325 45.100 0.006 0.000 0.860 128 G HN 0.651 nan 8.290 nan 0.000 0.507 129 T N -1.224 113.337 114.554 0.012 0.000 3.245 129 T HA 0.263 4.617 4.350 0.007 0.000 0.261 129 T C 1.236 175.945 174.700 0.015 0.000 0.842 129 T CA 0.184 62.292 62.100 0.013 0.000 0.858 129 T CB 0.008 68.878 68.868 0.003 0.000 1.262 129 T HN 0.385 nan 8.240 nan 0.000 0.587 130 A N 3.304 126.131 122.820 0.012 0.000 2.526 130 A HA 0.219 4.543 4.320 0.007 0.000 0.287 130 A C 0.424 178.019 177.584 0.018 0.000 1.232 130 A CA 0.276 52.321 52.037 0.013 0.000 0.900 130 A CB -0.663 18.343 19.000 0.010 0.000 1.077 130 A HN 0.482 nan 8.150 nan 0.000 0.535 131 E N 1.324 121.536 120.200 0.020 0.000 2.829 131 E HA 0.012 4.366 4.350 0.007 0.000 0.264 131 E C -0.156 176.459 176.600 0.025 0.000 0.922 131 E CA 0.304 56.719 56.400 0.025 0.000 0.960 131 E CB 0.348 30.062 29.700 0.024 0.000 0.918 131 E HN 0.395 nan 8.360 nan 0.000 0.497 132 V N 2.737 122.670 119.914 0.030 0.000 2.743 132 V HA 0.116 4.241 4.120 0.007 0.000 0.301 132 V C 0.176 176.287 176.094 0.028 0.000 1.057 132 V CA -0.421 61.897 62.300 0.030 0.000 1.006 132 V CB 1.747 33.592 31.823 0.036 0.000 1.024 132 V HN 0.605 nan 8.190 nan 0.000 0.473 133 E N 2.414 122.628 120.200 0.024 0.000 2.156 133 E HA 0.554 4.908 4.350 0.007 0.000 0.279 133 E C -1.510 175.102 176.600 0.021 0.000 0.965 133 E CA -0.364 56.050 56.400 0.022 0.000 0.789 133 E CB 1.276 30.987 29.700 0.018 0.000 1.098 133 E HN 0.377 nan 8.360 nan 0.000 0.397 134 L N 5.363 126.598 121.223 0.021 0.000 2.319 134 L HA 0.387 4.731 4.340 0.007 0.000 0.281 134 L C -0.577 176.302 176.870 0.015 0.000 1.005 134 L CA -0.700 54.150 54.840 0.017 0.000 0.828 134 L CB 1.051 43.121 42.059 0.018 0.000 1.227 134 L HN 0.407 nan 8.230 nan 0.000 0.415 135 K N 3.307 123.714 120.400 0.012 0.000 2.164 135 K HA 0.404 4.728 4.320 0.007 0.000 0.258 135 K C -0.300 176.305 176.600 0.007 0.000 0.951 135 K CA -0.866 55.428 56.287 0.011 0.000 0.844 135 K CB 1.704 34.209 32.500 0.010 0.000 1.099 135 K HN 0.388 nan 8.250 nan 0.000 0.435 136 K N 0.584 120.989 120.400 0.008 0.000 2.561 136 K HA -0.054 4.270 4.320 0.007 0.000 0.280 136 K C 0.860 177.462 176.600 0.003 0.000 0.975 136 K CA 1.898 58.188 56.287 0.005 0.000 1.024 136 K CB -0.299 32.206 32.500 0.008 0.000 0.883 136 K HN 0.880 nan 8.250 nan 0.000 0.496 137 G N 1.872 110.672 108.800 -0.001 0.000 2.377 137 G HA2 -0.377 3.587 3.960 0.007 0.000 0.250 137 G HA3 -0.377 3.587 3.960 0.007 0.000 0.250 137 G C 0.323 175.222 174.900 -0.002 0.000 1.039 137 G CA 0.378 45.477 45.100 -0.001 0.000 0.625 137 G HN 1.024 nan 8.290 nan 0.000 0.526 138 A N 0.424 123.244 122.820 -0.000 0.000 2.429 138 A HA 0.605 4.929 4.320 0.007 0.000 0.242 138 A C 1.002 178.584 177.584 -0.003 0.000 1.088 138 A CA 1.596 53.633 52.037 0.000 0.000 0.784 138 A CB 0.058 19.060 19.000 0.003 0.000 1.038 138 A HN 1.908 nan 8.150 nan 0.000 0.501 139 T N -1.435 113.118 114.554 -0.002 0.000 2.945 139 T HA 0.636 4.990 4.350 0.007 0.000 0.286 139 T C -0.709 173.990 174.700 -0.003 0.000 1.025 139 T CA -0.627 61.471 62.100 -0.003 0.000 1.039 139 T CB 1.257 70.124 68.868 -0.001 0.000 1.068 139 T HN 1.325 nan 8.240 nan 0.000 0.497 140 L N 0.876 122.096 121.223 -0.004 0.000 2.562 140 L HA 0.563 4.907 4.340 0.007 0.000 0.266 140 L C -0.778 176.090 176.870 -0.003 0.000 0.949 140 L CA -0.653 54.184 54.840 -0.004 0.000 0.879 140 L CB 1.991 44.048 42.059 -0.004 0.000 1.278 140 L HN 0.946 nan 8.230 nan 0.000 0.404 141 K N 5.316 125.712 120.400 -0.006 0.000 2.172 141 K HA 0.619 4.943 4.320 0.007 0.000 0.276 141 K C -1.124 175.475 176.600 -0.003 0.000 1.013 141 K CA -0.492 55.798 56.287 0.006 0.000 0.913 141 K CB 0.857 33.348 32.500 -0.015 0.000 1.055 141 K HN 0.730 nan 8.250 nan 0.000 0.461 142 I N 4.508 125.091 120.570 0.020 0.000 2.339 142 I HA 0.159 4.333 4.170 0.007 0.000 0.290 142 I C 0.189 176.325 176.117 0.032 0.000 0.994 142 I CA -0.626 60.677 61.300 0.005 0.000 1.191 142 I CB 1.738 39.727 38.000 -0.020 0.000 1.343 142 I HN 0.732 nan 8.210 nan 0.000 0.458 143 T N 3.301 117.866 114.554 0.018 0.000 2.948 143 T HA 0.588 4.942 4.350 0.007 0.000 0.285 143 T C 0.238 174.966 174.700 0.046 0.000 1.019 143 T CA -0.680 61.454 62.100 0.058 0.000 1.013 143 T CB 2.286 71.164 68.868 0.015 0.000 1.117 143 T HN 0.325 nan 8.240 nan 0.000 0.533 144 L N -0.166 121.125 121.223 0.113 0.000 2.966 144 L HA 0.356 4.700 4.340 0.007 0.000 0.262 144 L C 0.370 177.473 176.870 0.388 0.000 1.165 144 L CA -0.049 54.833 54.840 0.071 0.000 0.978 144 L CB 0.127 42.193 42.059 0.011 0.000 1.337 144 L HN 0.748 nan 8.230 nan 0.000 0.563 145 D N -0.184 120.456 120.400 0.400 0.000 2.342 145 D HA -0.023 4.621 4.640 0.007 0.000 0.260 145 D C 1.123 177.666 176.300 0.405 0.000 1.278 145 D CA 0.292 54.514 54.000 0.371 0.000 0.910 145 D CB 0.567 41.556 40.800 0.315 0.000 1.079 145 D HN -0.039 nan 8.370 nan 0.000 0.496 146 N N 3.375 122.222 118.700 0.246 0.000 2.513 146 N HA -0.160 4.585 4.740 0.007 0.000 0.187 146 N C 1.498 176.879 175.510 -0.214 0.000 1.056 146 N CA 0.899 53.882 53.050 -0.112 0.000 0.907 146 N CB -0.189 38.265 38.487 -0.054 0.000 0.954 146 N HN 0.580 nan 8.380 nan 0.000 0.445 147 A N -0.514 122.258 122.820 -0.080 0.000 2.070 147 A HA -0.113 4.211 4.320 0.007 0.000 0.220 147 A C 1.142 178.497 177.584 -0.381 0.000 1.159 147 A CA 0.925 52.827 52.037 -0.225 0.000 0.656 147 A CB -0.476 18.386 19.000 -0.231 0.000 0.800 147 A HN 0.351 nan 8.150 nan 0.000 0.453 148 Y N -0.449 119.774 120.300 -0.129 0.000 2.458 148 Y HA 0.145 4.699 4.550 0.007 0.000 0.256 148 Y C 2.152 177.921 175.900 -0.218 0.000 1.159 148 Y CA 0.312 58.358 58.100 -0.089 0.000 1.261 148 Y CB -0.333 38.164 38.460 0.061 0.000 1.119 148 Y HN 0.471 nan 8.280 nan 0.000 0.524 149 M N -0.738 118.521 119.600 -0.569 0.000 2.346 149 M HA -0.142 4.342 4.480 0.007 0.000 0.263 149 M C 0.243 176.311 176.300 -0.387 0.000 1.064 149 M CA 2.034 56.721 55.300 -1.022 0.000 1.083 149 M CB -0.095 31.416 32.600 -1.815 0.000 1.399 149 M HN 0.153 nan 8.290 nan 0.000 0.435 150 E N 0.244 120.304 120.200 -0.235 0.000 2.812 150 E HA 0.196 4.550 4.350 0.007 0.000 0.211 150 E C -0.429 176.140 176.600 -0.052 0.000 0.986 150 E CA -0.156 56.174 56.400 -0.115 0.000 1.119 150 E CB 0.694 30.314 29.700 -0.133 0.000 1.046 150 E HN 0.339 nan 8.360 nan 0.000 0.474 151 K N 0.857 121.254 120.400 -0.005 0.000 3.202 151 K HA 0.261 4.585 4.320 0.007 0.000 0.206 151 K C -0.677 176.022 176.600 0.164 0.000 1.142 151 K CA -0.233 56.087 56.287 0.055 0.000 0.979 151 K CB 0.316 32.814 32.500 -0.003 0.000 0.863 151 K HN 0.054 nan 8.250 nan 0.000 0.479 152 C N 2.148 121.530 119.300 0.137 0.000 2.452 152 C HA 0.412 4.876 4.460 0.007 0.000 0.379 152 C C 0.624 175.676 174.990 0.103 0.000 1.275 152 C CA -0.353 58.755 59.018 0.149 0.000 2.056 152 C CB -0.107 27.727 27.740 0.156 0.000 2.506 152 C HN 0.695 nan 8.230 nan 0.000 0.560 153 D N 0.377 120.831 120.400 0.090 0.000 2.825 153 D HA 0.167 4.811 4.640 0.007 0.000 0.327 153 D C 0.474 176.802 176.300 0.048 0.000 1.277 153 D CA -0.598 53.440 54.000 0.063 0.000 0.950 153 D CB 0.113 40.949 40.800 0.060 0.000 1.438 153 D HN 0.487 nan 8.370 nan 0.000 0.526 154 E N -0.191 120.031 120.200 0.036 0.000 2.515 154 E HA -0.098 4.256 4.350 0.007 0.000 0.201 154 E C -0.117 176.494 176.600 0.018 0.000 1.071 154 E CA 0.824 57.240 56.400 0.026 0.000 0.880 154 E CB -0.359 29.354 29.700 0.021 0.000 0.828 154 E HN 0.367 nan 8.360 nan 0.000 0.540 155 N N 0.062 118.772 118.700 0.017 0.000 2.606 155 N HA 0.159 4.904 4.740 0.007 0.000 0.208 155 N C -0.160 175.337 175.510 -0.021 0.000 1.046 155 N CA 0.335 53.385 53.050 0.000 0.000 0.891 155 N CB 0.517 39.005 38.487 0.002 0.000 1.344 155 N HN 0.140 nan 8.380 nan 0.000 0.437 156 I N -0.378 120.181 120.570 -0.019 0.000 2.509 156 I HA 0.529 4.703 4.170 0.007 0.000 0.293 156 I C -1.266 174.863 176.117 0.021 0.000 1.020 156 I CA -1.442 59.820 61.300 -0.064 0.000 1.088 156 I CB 1.720 39.573 38.000 -0.245 0.000 1.267 156 I HN -0.210 nan 8.210 nan 0.000 0.430 157 L N 5.662 126.905 121.223 0.033 0.000 2.406 157 L HA 0.577 4.921 4.340 0.007 0.000 0.270 157 L C -1.516 175.439 176.870 0.142 0.000 0.982 157 L CA -0.284 54.614 54.840 0.097 0.000 0.843 157 L CB 1.356 43.449 42.059 0.056 0.000 1.225 157 L HN 0.828 nan 8.230 nan 0.000 0.412 158 W N 6.442 127.769 121.300 0.045 0.000 2.261 158 W HA 0.632 5.296 4.660 0.007 0.000 0.323 158 W C -1.355 175.200 176.519 0.061 0.000 1.243 158 W CA -0.298 57.085 57.345 0.062 0.000 1.210 158 W CB 0.777 30.298 29.460 0.102 0.000 1.149 158 W HN 0.502 nan 8.180 nan 0.000 0.562 159 L N 4.746 125.448 121.223 -0.869 0.000 2.301 159 L HA 0.230 4.574 4.340 0.007 0.000 0.264 159 L C 0.704 176.704 176.870 -1.450 0.000 1.016 159 L CA -0.903 53.437 54.840 -0.833 0.000 0.821 159 L CB 1.935 43.757 42.059 -0.395 0.000 1.346 159 L HN 0.445 nan 8.230 nan 0.000 0.429 160 D N -0.312 119.643 120.400 -0.742 0.000 2.183 160 D HA -0.112 4.532 4.640 0.007 0.000 0.205 160 D C 0.103 176.308 176.300 -0.158 0.000 0.962 160 D CA 1.110 54.852 54.000 -0.429 0.000 0.849 160 D CB 0.262 40.982 40.800 -0.132 0.000 0.978 160 D HN 0.219 nan 8.370 nan 0.000 0.488 161 Y N 3.228 123.365 120.300 -0.271 0.000 2.616 161 Y HA 0.071 4.625 4.550 0.007 0.000 0.350 161 Y C 1.417 177.221 175.900 -0.160 0.000 1.119 161 Y CA -0.793 57.203 58.100 -0.173 0.000 1.467 161 Y CB -0.233 38.137 38.460 -0.150 0.000 1.287 161 Y HN -0.078 nan 8.280 nan 0.000 0.504 162 K N 1.591 121.957 120.400 -0.057 0.000 2.442 162 K HA -0.157 4.167 4.320 0.007 0.000 0.198 162 K C 0.667 177.104 176.600 -0.271 0.000 1.042 162 K CA 1.339 57.543 56.287 -0.137 0.000 0.958 162 K CB 0.156 32.645 32.500 -0.019 0.000 0.766 162 K HN 0.481 nan 8.250 nan 0.000 0.474 163 N N 0.874 119.243 118.700 -0.551 0.000 2.204 163 N HA 0.094 4.838 4.740 0.007 0.000 0.219 163 N C 1.130 176.105 175.510 -0.891 0.000 1.151 163 N CA -0.121 52.581 53.050 -0.580 0.000 0.867 163 N CB 0.347 38.629 38.487 -0.343 0.000 1.043 163 N HN 0.228 nan 8.380 nan 0.000 0.516 164 I N 0.339 120.242 120.570 -1.112 0.000 2.335 164 I HA -0.305 3.869 4.170 0.007 0.000 0.251 164 I C 1.751 177.667 176.117 -0.335 0.000 1.129 164 I CA 1.070 61.929 61.300 -0.734 0.000 1.402 164 I CB 0.037 37.818 38.000 -0.365 0.000 1.069 164 I HN 0.224 nan 8.210 nan 0.000 0.424 165 C N 0.858 119.988 119.300 -0.285 0.000 2.419 165 C HA -0.110 4.354 4.460 0.007 0.000 0.283 165 C C 2.500 177.389 174.990 -0.169 0.000 1.373 165 C CA 0.848 59.746 59.018 -0.201 0.000 1.781 165 C CB -1.152 26.475 27.740 -0.190 0.000 1.886 165 C HN 0.478 nan 8.230 nan 0.000 0.520 166 K N 0.649 120.942 120.400 -0.178 0.000 2.186 166 K HA -0.007 4.317 4.320 0.007 0.000 0.202 166 K C 1.621 178.170 176.600 -0.086 0.000 1.052 166 K CA 1.204 57.418 56.287 -0.122 0.000 0.965 166 K CB -0.081 32.351 32.500 -0.113 0.000 0.746 166 K HN 0.512 nan 8.250 nan 0.000 0.457 167 V N -1.754 118.110 119.914 -0.083 0.000 3.647 167 V HA 0.184 4.309 4.120 0.007 0.000 0.279 167 V C 0.454 176.540 176.094 -0.014 0.000 1.314 167 V CA -0.390 61.898 62.300 -0.019 0.000 1.125 167 V CB 0.168 32.025 31.823 0.057 0.000 0.907 167 V HN -0.053 nan 8.190 nan 0.000 0.434 168 V N 0.695 120.582 119.914 -0.045 0.000 2.919 168 V HA 0.723 4.847 4.120 0.007 0.000 0.316 168 V C -0.769 175.294 176.094 -0.053 0.000 1.077 168 V CA -0.382 61.895 62.300 -0.038 0.000 0.977 168 V CB 2.209 34.004 31.823 -0.046 0.000 1.039 168 V HN 0.534 nan 8.190 nan 0.000 0.441 169 E N 1.892 122.066 120.200 -0.044 0.000 2.392 169 E HA 0.452 4.806 4.350 0.007 0.000 0.269 169 E C -1.151 175.419 176.600 -0.049 0.000 0.924 169 E CA -0.652 55.719 56.400 -0.048 0.000 0.784 169 E CB 2.020 31.698 29.700 -0.035 0.000 1.292 169 E HN 0.468 nan 8.360 nan 0.000 0.447 170 V N 1.073 120.956 119.914 -0.051 0.000 2.617 170 V HA 0.282 4.406 4.120 0.007 0.000 0.304 170 V C 1.493 177.565 176.094 -0.036 0.000 1.040 170 V CA 1.587 63.858 62.300 -0.048 0.000 1.149 170 V CB 0.036 31.832 31.823 -0.045 0.000 0.914 170 V HN 1.007 nan 8.190 nan 0.000 0.487 171 G N 3.481 112.260 108.800 -0.035 0.000 2.213 171 G HA2 -0.250 3.714 3.960 0.007 0.000 0.236 171 G HA3 -0.250 3.714 3.960 0.007 0.000 0.236 171 G C 0.447 175.331 174.900 -0.027 0.000 0.991 171 G CA 0.137 45.220 45.100 -0.027 0.000 0.629 171 G HN 0.766 nan 8.290 nan 0.000 0.517 172 S N 0.697 116.378 115.700 -0.031 0.000 2.568 172 S HA 0.487 4.961 4.470 0.007 0.000 0.282 172 S C 0.432 175.001 174.600 -0.051 0.000 1.338 172 S CA 0.276 58.460 58.200 -0.026 0.000 1.045 172 S CB 1.127 64.312 63.200 -0.025 0.000 0.873 172 S HN 0.416 nan 8.310 nan 0.000 0.516 173 K N 1.876 122.249 120.400 -0.044 0.000 2.156 173 K HA 0.564 4.888 4.320 0.007 0.000 0.271 173 K C -0.689 175.795 176.600 -0.193 0.000 0.995 173 K CA -0.053 56.145 56.287 -0.150 0.000 0.890 173 K CB 0.677 33.127 32.500 -0.084 0.000 1.073 173 K HN 0.437 nan 8.250 nan 0.000 0.454 174 I N 3.989 124.343 120.570 -0.360 0.000 2.466 174 I HA 0.290 4.464 4.170 0.007 0.000 0.289 174 I C -1.035 174.816 176.117 -0.443 0.000 1.026 174 I CA -0.996 60.155 61.300 -0.248 0.000 1.078 174 I CB 1.195 39.118 38.000 -0.129 0.000 1.249 174 I HN 0.475 nan 8.210 nan 0.000 0.429 175 Y N 4.984 125.295 120.300 0.018 0.000 2.387 175 Y HA 0.640 5.194 4.550 0.008 0.000 0.336 175 Y C -0.059 175.856 175.900 0.026 0.000 1.067 175 Y CA -0.830 57.284 58.100 0.023 0.000 1.114 175 Y CB 2.001 40.476 38.460 0.026 0.000 1.208 175 Y HN 0.140 nan 8.280 nan 0.000 0.458 176 V N 2.059 122.067 119.914 0.156 0.000 2.656 176 V HA 0.339 4.463 4.120 0.007 0.000 0.307 176 V C -0.927 175.235 176.094 0.113 0.000 1.051 176 V CA -1.205 61.160 62.300 0.109 0.000 0.893 176 V CB 1.674 33.536 31.823 0.066 0.000 0.999 176 V HN 0.834 nan 8.190 nan 0.000 0.426 177 D N 3.726 124.187 120.400 0.101 0.000 3.729 177 D HA -0.176 4.468 4.640 0.007 0.000 0.242 177 D C 0.306 176.658 176.300 0.087 0.000 1.091 177 D CA 1.328 55.382 54.000 0.089 0.000 1.096 177 D CB -0.882 39.964 40.800 0.076 0.000 0.901 177 D HN 1.063 nan 8.370 nan 0.000 0.416 178 D N 1.867 122.318 120.400 0.084 0.000 2.751 178 D HA -0.156 4.488 4.640 0.007 0.000 0.233 178 D C 1.113 177.448 176.300 0.060 0.000 1.149 178 D CA 2.799 56.838 54.000 0.064 0.000 0.682 178 D CB -1.194 39.638 40.800 0.053 0.000 1.068 178 D HN 1.419 nan 8.370 nan 0.000 0.429 179 G N -0.980 107.877 108.800 0.095 0.000 2.296 179 G HA2 -0.342 3.622 3.960 0.007 0.000 0.282 179 G HA3 -0.342 3.622 3.960 0.007 0.000 0.282 179 G C 1.106 176.094 174.900 0.148 0.000 1.014 179 G CA 0.656 45.830 45.100 0.124 0.000 0.812 179 G HN 0.579 nan 8.290 nan 0.000 0.508 180 L N -0.983 120.313 121.223 0.122 0.000 2.270 180 L HA 0.250 4.594 4.340 0.007 0.000 0.210 180 L C 1.148 178.086 176.870 0.115 0.000 1.104 180 L CA 0.399 55.298 54.840 0.099 0.000 0.804 180 L CB -0.067 42.034 42.059 0.070 0.000 0.937 180 L HN 0.197 nan 8.230 nan 0.000 0.450 181 I N -0.131 120.515 120.570 0.126 0.000 2.412 181 I HA 0.224 4.398 4.170 0.007 0.000 0.296 181 I C 0.096 176.266 176.117 0.089 0.000 0.987 181 I CA -0.107 61.247 61.300 0.089 0.000 1.180 181 I CB 1.510 39.545 38.000 0.058 0.000 1.340 181 I HN -0.008 nan 8.210 nan 0.000 0.455 182 S N 7.083 122.789 115.700 0.009 0.000 2.521 182 S HA 0.884 5.358 4.470 0.007 0.000 0.295 182 S C -0.854 173.634 174.600 -0.187 0.000 1.098 182 S CA -0.796 57.289 58.200 -0.191 0.000 0.999 182 S CB 2.157 65.283 63.200 -0.123 0.000 1.034 182 S HN 0.438 nan 8.310 nan 0.000 0.483 183 L N 1.598 122.656 121.223 -0.275 0.000 2.309 183 L HA 0.675 5.020 4.340 0.007 0.000 0.261 183 L C -0.489 176.271 176.870 -0.183 0.000 1.021 183 L CA -0.829 53.910 54.840 -0.168 0.000 0.823 183 L CB 2.149 44.135 42.059 -0.121 0.000 1.366 183 L HN 0.796 nan 8.230 nan 0.000 0.423 184 Q N 0.791 120.524 119.800 -0.112 0.000 2.321 184 Q HA 0.458 4.802 4.340 0.007 0.000 0.270 184 Q C -1.585 174.374 176.000 -0.068 0.000 1.032 184 Q CA -0.696 55.053 55.803 -0.091 0.000 0.784 184 Q CB 2.532 31.232 28.738 -0.063 0.000 1.264 184 Q HN 0.469 nan 8.270 nan 0.000 0.448 185 V N 5.543 125.418 119.914 -0.066 0.000 2.421 185 V HA 0.030 4.154 4.120 0.007 0.000 0.271 185 V C 0.729 176.795 176.094 -0.047 0.000 1.031 185 V CA 0.206 62.471 62.300 -0.058 0.000 1.032 185 V CB 0.696 32.482 31.823 -0.063 0.000 1.009 185 V HN 0.787 nan 8.190 nan 0.000 0.477 186 K N 3.059 123.435 120.400 -0.039 0.000 2.308 186 K HA 0.186 4.510 4.320 0.007 0.000 0.197 186 K C 0.580 177.161 176.600 -0.033 0.000 1.049 186 K CA 0.501 56.770 56.287 -0.031 0.000 0.991 186 K CB 0.534 33.022 32.500 -0.021 0.000 0.836 186 K HN 0.735 nan 8.250 nan 0.000 0.500 187 Q N 0.340 120.116 119.800 -0.041 0.000 2.309 187 Q HA 0.221 4.565 4.340 0.007 0.000 0.273 187 Q C -1.428 174.513 176.000 -0.100 0.000 1.040 187 Q CA -0.601 55.170 55.803 -0.054 0.000 0.834 187 Q CB 1.910 30.633 28.738 -0.025 0.000 1.345 187 Q HN -0.285 nan 8.270 nan 0.000 0.414 188 K N 1.581 121.898 120.400 -0.139 0.000 2.221 188 K HA 0.671 4.995 4.320 0.007 0.000 0.258 188 K C -0.665 175.727 176.600 -0.347 0.000 0.944 188 K CA -0.142 56.018 56.287 -0.212 0.000 0.823 188 K CB 1.683 34.088 32.500 -0.159 0.000 1.113 188 K HN 0.854 nan 8.250 nan 0.000 0.431 189 G N 0.823 109.258 108.800 -0.607 0.000 3.217 189 G HA2 0.537 4.501 3.960 0.007 0.000 0.213 189 G HA3 0.537 4.501 3.960 0.007 0.000 0.213 189 G C 0.224 174.715 174.900 -0.682 0.000 1.294 189 G CA 0.162 44.639 45.100 -1.037 0.000 0.987 189 G HN 0.534 nan 8.290 nan 0.000 0.584 190 A N -0.695 121.751 122.820 -0.624 0.000 1.887 190 A HA 0.265 4.590 4.320 0.007 0.000 0.212 190 A C 1.225 178.745 177.584 -0.107 0.000 1.198 190 A CA 2.054 53.978 52.037 -0.189 0.000 0.628 190 A CB -0.069 18.942 19.000 0.019 0.000 0.847 190 A HN 0.638 nan 8.150 nan 0.000 0.449 191 D N -2.224 118.204 120.400 0.046 0.000 2.865 191 D HA 0.399 5.043 4.640 0.007 0.000 0.347 191 D C -0.302 176.163 176.300 0.276 0.000 1.498 191 D CA -0.459 53.615 54.000 0.124 0.000 0.787 191 D CB -0.267 40.629 40.800 0.160 0.000 1.190 191 D HN 0.358 nan 8.370 nan 0.000 0.445 192 F N -1.835 118.078 119.950 -0.061 0.000 2.773 192 F HA 0.762 5.293 4.527 0.007 0.000 0.314 192 F C -2.376 173.384 175.800 -0.066 0.000 1.160 192 F CA -1.505 56.456 58.000 -0.066 0.000 0.920 192 F CB 0.770 39.736 39.000 -0.058 0.000 1.323 192 F HN -0.208 nan 8.300 nan 0.000 0.457 193 L N 1.721 122.974 121.223 0.051 0.000 2.434 193 L HA 0.770 5.114 4.340 0.007 0.000 0.260 193 L C -0.981 175.916 176.870 0.046 0.000 0.983 193 L CA -0.883 53.929 54.840 -0.047 0.000 0.820 193 L CB 2.213 44.230 42.059 -0.070 0.000 1.361 193 L HN 0.645 nan 8.230 nan 0.000 0.410 194 V N 0.991 120.917 119.914 0.020 0.000 2.370 194 V HA 0.774 4.898 4.120 0.007 0.000 0.283 194 V C 0.157 176.248 176.094 -0.006 0.000 1.023 194 V CA -0.325 61.995 62.300 0.033 0.000 0.857 194 V CB 1.650 33.501 31.823 0.047 0.000 0.985 194 V HN 0.942 nan 8.190 nan 0.000 0.443 195 T N 1.379 115.927 114.554 -0.010 0.000 2.910 195 T HA 0.721 5.075 4.350 0.007 0.000 0.287 195 T C -0.810 173.877 174.700 -0.022 0.000 1.050 195 T CA -0.771 61.313 62.100 -0.026 0.000 1.011 195 T CB 2.487 71.331 68.868 -0.039 0.000 1.195 195 T HN 0.633 nan 8.240 nan 0.000 0.540 196 E N 0.522 120.704 120.200 -0.030 0.000 2.210 196 E HA 0.512 4.866 4.350 0.007 0.000 0.266 196 E C -1.158 175.423 176.600 -0.031 0.000 0.883 196 E CA -0.975 55.411 56.400 -0.024 0.000 0.761 196 E CB 2.122 31.810 29.700 -0.020 0.000 1.156 196 E HN 0.546 nan 8.360 nan 0.000 0.412 197 V N 5.726 125.627 119.914 -0.022 0.000 2.403 197 V HA -0.036 4.088 4.120 0.007 0.000 0.265 197 V C 1.217 177.299 176.094 -0.020 0.000 1.034 197 V CA 0.257 62.543 62.300 -0.022 0.000 1.036 197 V CB 0.627 32.445 31.823 -0.009 0.000 1.032 197 V HN 0.763 nan 8.190 nan 0.000 0.478 198 E N 4.454 124.636 120.200 -0.031 0.000 2.006 198 E HA -0.087 4.268 4.350 0.007 0.000 0.192 198 E C 0.503 177.105 176.600 0.002 0.000 0.993 198 E CA 1.266 57.656 56.400 -0.018 0.000 0.808 198 E CB 0.091 29.773 29.700 -0.030 0.000 0.764 198 E HN 0.968 nan 8.360 nan 0.000 0.449 199 N N -0.518 118.188 118.700 0.010 0.000 2.371 199 N HA 0.464 5.208 4.740 0.007 0.000 0.291 199 N C -0.195 175.331 175.510 0.026 0.000 1.053 199 N CA -0.377 52.688 53.050 0.025 0.000 0.870 199 N CB 2.112 40.624 38.487 0.043 0.000 1.503 199 N HN 0.014 nan 8.380 nan 0.000 0.485 200 G N -0.008 108.806 108.800 0.023 0.000 2.606 200 G HA2 0.852 4.817 3.960 0.007 0.000 0.262 200 G HA3 0.852 4.817 3.960 0.007 0.000 0.262 200 G C -0.128 174.790 174.900 0.031 0.000 1.394 200 G CA -0.445 44.669 45.100 0.024 0.000 1.044 200 G HN 0.931 nan 8.290 nan 0.000 0.553 201 G N -2.092 106.725 108.800 0.029 0.000 2.327 201 G HA2 0.428 4.392 3.960 0.007 0.000 0.291 201 G HA3 0.428 4.392 3.960 0.007 0.000 0.291 201 G C -0.895 174.023 174.900 0.030 0.000 1.290 201 G CA -0.139 44.979 45.100 0.030 0.000 0.857 201 G HN 0.986 nan 8.290 nan 0.000 0.520 202 S N -0.363 115.355 115.700 0.030 0.000 2.523 202 S HA 0.505 4.979 4.470 0.007 0.000 0.275 202 S C -0.175 174.447 174.600 0.036 0.000 1.281 202 S CA -0.332 57.886 58.200 0.030 0.000 1.050 202 S CB 1.436 64.652 63.200 0.027 0.000 0.937 202 S HN 0.907 nan 8.310 nan 0.000 0.492 203 L N 4.210 125.455 121.223 0.037 0.000 2.257 203 L HA 0.654 4.998 4.340 0.007 0.000 0.290 203 L C 0.551 177.449 176.870 0.046 0.000 1.044 203 L CA 0.186 55.053 54.840 0.044 0.000 0.810 203 L CB 0.166 42.253 42.059 0.046 0.000 1.193 203 L HN 0.715 nan 8.230 nan 0.000 0.425 204 G N 2.824 111.653 108.800 0.049 0.000 2.531 204 G HA2 0.464 4.428 3.960 0.007 0.000 0.281 204 G HA3 0.464 4.428 3.960 0.007 0.000 0.281 204 G C -0.788 174.148 174.900 0.060 0.000 1.382 204 G CA -0.628 44.500 45.100 0.047 0.000 1.045 204 G HN 0.600 nan 8.290 nan 0.000 0.533 205 S N 0.255 115.989 115.700 0.057 0.000 2.585 205 S HA 0.399 4.873 4.470 0.007 0.000 0.277 205 S C -0.220 174.434 174.600 0.088 0.000 1.241 205 S CA -0.568 57.675 58.200 0.073 0.000 1.041 205 S CB 1.197 64.429 63.200 0.054 0.000 0.987 205 S HN 0.515 nan 8.310 nan 0.000 0.512 206 K N 0.917 121.390 120.400 0.122 0.000 3.278 206 K HA -0.141 4.183 4.320 0.007 0.000 0.270 206 K C -0.710 175.969 176.600 0.131 0.000 0.955 206 K CA 0.663 57.035 56.287 0.142 0.000 0.723 206 K CB -1.259 31.324 32.500 0.139 0.000 1.382 206 K HN 0.406 nan 8.250 nan 0.000 0.461 207 K N 0.175 120.644 120.400 0.114 0.000 2.098 207 K HA 0.345 4.669 4.320 0.007 0.000 0.261 207 K C 1.019 177.681 176.600 0.103 0.000 0.987 207 K CA -0.204 56.147 56.287 0.105 0.000 0.916 207 K CB 0.981 33.534 32.500 0.089 0.000 1.039 207 K HN 0.329 nan 8.250 nan 0.000 0.455 208 G N 0.325 109.189 108.800 0.107 0.000 2.441 208 G HA2 0.344 4.308 3.960 0.007 0.000 0.243 208 G HA3 0.344 4.308 3.960 0.007 0.000 0.243 208 G C -0.588 174.366 174.900 0.089 0.000 1.281 208 G CA -0.379 44.782 45.100 0.101 0.000 0.854 208 G HN 0.216 nan 8.290 nan 0.000 0.560 209 V N 2.616 122.570 119.914 0.067 0.000 2.604 209 V HA 0.386 4.510 4.120 0.007 0.000 0.305 209 V C -0.449 175.683 176.094 0.062 0.000 1.043 209 V CA -0.985 61.353 62.300 0.064 0.000 0.888 209 V CB 1.961 33.802 31.823 0.029 0.000 0.995 209 V HN 0.799 nan 8.190 nan 0.000 0.429 210 N N 3.595 122.365 118.700 0.118 0.000 2.272 210 N HA 0.739 5.483 4.740 0.007 0.000 0.305 210 N C -1.057 174.547 175.510 0.157 0.000 1.103 210 N CA -0.641 52.483 53.050 0.122 0.000 0.791 210 N CB 2.217 40.794 38.487 0.149 0.000 1.356 210 N HN 0.557 nan 8.380 nan 0.000 0.486 211 L N 1.639 122.924 121.223 0.104 0.000 2.637 211 L HA 0.450 4.794 4.340 0.007 0.000 0.241 211 L C -2.477 174.457 176.870 0.105 0.000 1.398 211 L CA -1.614 53.288 54.840 0.103 0.000 0.895 211 L CB 0.742 42.842 42.059 0.068 0.000 1.183 211 L HN 0.260 nan 8.230 nan 0.000 0.497 212 P HA 0.159 nan 4.420 nan 0.000 0.268 212 P C 1.068 178.431 177.300 0.106 0.000 1.205 212 P CA 0.701 63.875 63.100 0.123 0.000 0.771 212 P CB 1.099 32.879 31.700 0.133 0.000 0.858 213 G N 1.085 109.933 108.800 0.079 0.000 2.284 213 G HA2 -0.178 3.786 3.960 0.007 0.000 0.247 213 G HA3 -0.178 3.786 3.960 0.007 0.000 0.247 213 G C 0.381 175.301 174.900 0.033 0.000 1.012 213 G CA 0.095 45.227 45.100 0.054 0.000 0.618 213 G HN 0.879 nan 8.290 nan 0.000 0.521 214 A N 0.055 122.899 122.820 0.039 0.000 2.295 214 A HA 0.898 5.223 4.320 0.007 0.000 0.318 214 A C 0.571 178.169 177.584 0.023 0.000 1.134 214 A CA 0.740 52.796 52.037 0.032 0.000 0.827 214 A CB 1.341 20.370 19.000 0.048 0.000 1.136 214 A HN 1.952 nan 8.150 nan 0.000 0.493 215 A N 1.916 124.749 122.820 0.021 0.000 3.000 215 A HA 0.498 4.823 4.320 0.007 0.000 0.315 215 A C 0.403 178.003 177.584 0.028 0.000 1.434 215 A CA -0.124 51.920 52.037 0.011 0.000 1.108 215 A CB -1.187 17.816 19.000 0.005 0.000 1.171 215 A HN 2.032 nan 8.150 nan 0.000 0.524 216 V N 0.230 120.147 119.914 0.005 0.000 2.720 216 V HA 0.124 4.248 4.120 0.007 0.000 0.307 216 V C 0.441 176.526 176.094 -0.015 0.000 1.071 216 V CA 0.740 63.036 62.300 -0.006 0.000 1.199 216 V CB 0.309 31.971 31.823 -0.269 0.000 0.900 216 V HN 0.746 nan 8.190 nan 0.000 0.494 217 D N 3.185 123.649 120.400 0.106 0.000 2.388 217 D HA 0.218 4.862 4.640 0.007 0.000 0.221 217 D C 0.335 176.651 176.300 0.026 0.000 1.133 217 D CA -0.327 53.713 54.000 0.066 0.000 0.831 217 D CB -0.245 40.618 40.800 0.104 0.000 0.962 217 D HN 0.618 nan 8.370 nan 0.000 0.502 218 L N 0.538 121.704 121.223 -0.096 0.000 2.461 218 L HA 0.269 4.613 4.340 0.007 0.000 0.272 218 L C -1.705 175.125 176.870 -0.067 0.000 1.197 218 L CA -1.776 52.999 54.840 -0.108 0.000 0.836 218 L CB -0.011 41.884 42.059 -0.274 0.000 1.105 218 L HN -0.092 nan 8.230 nan 0.000 0.477 219 P HA -0.001 nan 4.420 nan 0.000 0.266 219 P C -0.010 177.283 177.300 -0.012 0.000 1.195 219 P CA -0.056 63.040 63.100 -0.008 0.000 0.768 219 P CB 0.815 32.520 31.700 0.009 0.000 0.838 220 A N 2.878 125.700 122.820 0.003 0.000 1.969 220 A HA 0.009 4.334 4.320 0.007 0.000 0.218 220 A C 0.691 178.295 177.584 0.034 0.000 1.169 220 A CA 1.348 53.397 52.037 0.019 0.000 0.635 220 A CB -0.328 18.684 19.000 0.021 0.000 0.810 220 A HN 0.425 nan 8.150 nan 0.000 0.445 221 V N 1.229 121.160 119.914 0.028 0.000 2.419 221 V HA 0.363 4.487 4.120 0.007 0.000 0.287 221 V C 0.156 176.269 176.094 0.031 0.000 1.017 221 V CA -0.336 61.984 62.300 0.033 0.000 0.844 221 V CB 0.991 32.832 31.823 0.030 0.000 1.011 221 V HN 0.515 nan 8.190 nan 0.000 0.429 222 S N 2.590 118.311 115.700 0.035 0.000 2.661 222 S HA 0.355 4.829 4.470 0.007 0.000 0.265 222 S C 1.006 175.631 174.600 0.043 0.000 1.225 222 S CA 0.028 58.249 58.200 0.036 0.000 0.986 222 S CB 1.515 64.737 63.200 0.036 0.000 1.008 222 S HN 0.661 nan 8.310 nan 0.000 0.565 223 E N 0.666 120.893 120.200 0.044 0.000 2.150 223 E HA -0.100 4.254 4.350 0.007 0.000 0.193 223 E C 1.906 178.542 176.600 0.060 0.000 0.985 223 E CA 1.516 57.944 56.400 0.048 0.000 0.814 223 E CB -0.305 29.420 29.700 0.042 0.000 0.752 223 E HN 0.733 nan 8.360 nan 0.000 0.466 224 K N 0.226 120.664 120.400 0.064 0.000 2.026 224 K HA -0.172 4.152 4.320 0.007 0.000 0.208 224 K C 1.360 178.023 176.600 0.104 0.000 1.048 224 K CA 1.715 58.053 56.287 0.085 0.000 0.929 224 K CB -0.168 32.384 32.500 0.086 0.000 0.713 224 K HN 0.063 nan 8.250 nan 0.000 0.439 225 D N 1.019 121.468 120.400 0.081 0.000 2.149 225 D HA -0.173 4.471 4.640 0.007 0.000 0.198 225 D C 1.981 178.310 176.300 0.048 0.000 0.990 225 D CA 1.224 55.261 54.000 0.062 0.000 0.839 225 D CB -0.144 40.685 40.800 0.049 0.000 0.948 225 D HN 0.344 nan 8.370 nan 0.000 0.460 226 I N 1.121 121.724 120.570 0.055 0.000 2.179 226 I HA -0.269 3.905 4.170 0.007 0.000 0.242 226 I C 2.491 178.655 176.117 0.078 0.000 1.088 226 I CA 0.918 62.249 61.300 0.052 0.000 1.357 226 I CB -0.222 37.807 38.000 0.050 0.000 1.051 226 I HN -0.033 nan 8.210 nan 0.000 0.409 227 Q N 0.619 120.487 119.800 0.114 0.000 2.096 227 Q HA -0.223 4.121 4.340 0.007 0.000 0.204 227 Q C 1.772 177.925 176.000 0.257 0.000 0.982 227 Q CA 1.576 57.494 55.803 0.192 0.000 0.850 227 Q CB -0.552 28.302 28.738 0.193 0.000 0.901 227 Q HN 0.553 nan 8.270 nan 0.000 0.422 228 D N 0.700 121.220 120.400 0.200 0.000 2.097 228 D HA -0.074 4.570 4.640 0.007 0.000 0.197 228 D C 2.258 178.493 176.300 -0.108 0.000 0.984 228 D CA 0.668 54.702 54.000 0.058 0.000 0.826 228 D CB -0.263 40.516 40.800 -0.034 0.000 0.973 228 D HN 0.174 nan 8.370 nan 0.000 0.460 229 L N 0.712 121.886 121.223 -0.083 0.000 2.042 229 L HA -0.171 4.173 4.340 0.007 0.000 0.210 229 L C 2.414 179.253 176.870 -0.051 0.000 1.076 229 L CA 1.056 55.836 54.840 -0.099 0.000 0.749 229 L CB -0.307 41.718 42.059 -0.056 0.000 0.893 229 L HN -0.063 nan 8.230 nan 0.000 0.432 230 K N -0.315 120.096 120.400 0.018 0.000 2.057 230 K HA -0.192 4.132 4.320 0.007 0.000 0.207 230 K C 2.078 178.702 176.600 0.040 0.000 1.049 230 K CA 1.475 57.785 56.287 0.037 0.000 0.931 230 K CB -0.683 31.866 32.500 0.081 0.000 0.714 230 K HN 0.168 nan 8.250 nan 0.000 0.440 231 F N 1.779 121.674 119.950 -0.092 0.000 2.161 231 F HA -0.141 4.391 4.527 0.007 0.000 0.300 231 F C 2.092 177.799 175.800 -0.156 0.000 1.089 231 F CA 1.775 59.685 58.000 -0.149 0.000 1.282 231 F CB -0.678 38.077 39.000 -0.409 0.000 1.010 231 F HN 0.069 nan 8.300 nan 0.000 0.485 232 G N -0.000 108.677 108.800 -0.204 0.000 2.440 232 G HA2 -0.222 3.742 3.960 0.007 0.000 0.218 232 G HA3 -0.222 3.742 3.960 0.007 0.000 0.218 232 G C 1.759 176.514 174.900 -0.242 0.000 1.154 232 G CA 1.247 46.175 45.100 -0.286 0.000 0.767 232 G HN 0.351 nan 8.290 nan 0.000 0.552 233 V N 0.913 120.729 119.914 -0.163 0.000 2.295 233 V HA -0.150 3.974 4.120 0.007 0.000 0.246 233 V C 2.812 178.820 176.094 -0.142 0.000 1.049 233 V CA 2.042 64.270 62.300 -0.120 0.000 1.024 233 V CB -0.386 31.395 31.823 -0.069 0.000 0.648 233 V HN 0.303 nan 8.190 nan 0.000 0.447 234 E N -0.133 119.966 120.200 -0.168 0.000 2.153 234 E HA -0.197 4.158 4.350 0.007 0.000 0.194 234 E C 2.156 178.611 176.600 -0.240 0.000 0.988 234 E CA 0.917 57.214 56.400 -0.171 0.000 0.811 234 E CB -0.277 29.338 29.700 -0.140 0.000 0.746 234 E HN 0.578 nan 8.360 nan 0.000 0.466 235 Q N 0.482 120.049 119.800 -0.388 0.000 2.403 235 Q HA -0.029 4.315 4.340 0.007 0.000 0.203 235 Q C -0.237 175.642 176.000 -0.200 0.000 0.932 235 Q CA 0.210 55.798 55.803 -0.357 0.000 0.945 235 Q CB 0.077 28.477 28.738 -0.564 0.000 1.045 235 Q HN 0.176 nan 8.270 nan 0.000 0.511 236 D N 0.039 120.341 120.400 -0.163 0.000 2.746 236 D HA -0.145 4.499 4.640 0.007 0.000 0.236 236 D C -0.266 175.980 176.300 -0.091 0.000 1.129 236 D CA 0.562 54.502 54.000 -0.101 0.000 0.691 236 D CB -1.270 39.489 40.800 -0.068 0.000 1.077 236 D HN 0.159 nan 8.370 nan 0.000 0.432 237 V N -2.563 117.279 119.914 -0.121 0.000 2.924 237 V HA 0.306 4.430 4.120 0.007 0.000 0.305 237 V C 1.403 177.450 176.094 -0.079 0.000 1.073 237 V CA 0.306 62.541 62.300 -0.108 0.000 1.098 237 V CB 1.384 33.117 31.823 -0.151 0.000 1.000 237 V HN 0.054 nan 8.190 nan 0.000 0.484 238 D N 2.824 123.186 120.400 -0.063 0.000 2.271 238 D HA 0.152 4.796 4.640 0.007 0.000 0.206 238 D C 0.636 176.916 176.300 -0.034 0.000 0.967 238 D CA 1.527 55.509 54.000 -0.029 0.000 0.867 238 D CB 0.381 41.184 40.800 0.005 0.000 0.960 238 D HN 0.829 nan 8.370 nan 0.000 0.509 239 M N -1.487 118.056 119.600 -0.095 0.000 2.603 239 M HA 0.468 4.952 4.480 0.007 0.000 0.275 239 M C -1.759 174.415 176.300 -0.210 0.000 1.226 239 M CA -0.935 54.309 55.300 -0.094 0.000 0.870 239 M CB 2.862 35.454 32.600 -0.014 0.000 1.716 239 M HN -0.435 nan 8.290 nan 0.000 0.482 240 V N 2.165 122.009 119.914 -0.115 0.000 2.495 240 V HA 0.590 4.714 4.120 0.007 0.000 0.298 240 V C -1.393 174.748 176.094 0.079 0.000 1.031 240 V CA -0.364 61.858 62.300 -0.130 0.000 0.871 240 V CB 1.932 33.709 31.823 -0.077 0.000 0.988 240 V HN 0.666 nan 8.190 nan 0.000 0.432 241 F N 3.436 123.353 119.950 -0.054 0.000 2.332 241 F HA 0.669 5.201 4.527 0.008 0.000 0.368 241 F C 0.632 176.396 175.800 -0.060 0.000 1.110 241 F CA -1.576 56.392 58.000 -0.053 0.000 1.087 241 F CB 1.162 40.136 39.000 -0.044 0.000 1.235 241 F HN 0.510 nan 8.300 nan 0.000 0.470 242 A N 2.733 125.625 122.820 0.119 0.000 2.269 242 A HA 0.566 4.891 4.320 0.007 0.000 0.302 242 A C 0.345 177.932 177.584 0.006 0.000 1.266 242 A CA -0.362 51.702 52.037 0.046 0.000 0.894 242 A CB 0.100 19.115 19.000 0.026 0.000 1.147 242 A HN 0.597 nan 8.150 nan 0.000 0.537 243 S N 1.265 116.960 115.700 -0.008 0.000 2.576 243 S HA 0.425 4.899 4.470 0.007 0.000 0.276 243 S C -0.003 174.593 174.600 -0.005 0.000 1.339 243 S CA -0.072 58.039 58.200 -0.149 0.000 1.039 243 S CB -0.343 62.747 63.200 -0.183 0.000 0.902 243 S HN 0.773 nan 8.310 nan 0.000 0.516 244 F N -0.407 119.543 119.950 0.001 0.000 3.090 244 F HA -0.168 4.363 4.527 0.007 0.000 0.282 244 F C 0.246 176.039 175.800 -0.011 0.000 0.923 244 F CA -0.287 57.708 58.000 -0.008 0.000 0.977 244 F CB -1.537 37.452 39.000 -0.019 0.000 0.954 244 F HN 0.392 nan 8.300 nan 0.000 0.695 245 I N 1.340 121.966 120.570 0.094 0.000 2.662 245 I HA -0.032 4.142 4.170 0.007 0.000 0.285 245 I C 1.524 177.674 176.117 0.055 0.000 1.161 245 I CA 0.746 62.075 61.300 0.049 0.000 1.415 245 I CB 0.767 38.763 38.000 -0.005 0.000 1.385 245 I HN 0.366 nan 8.210 nan 0.000 0.552 246 R N 5.167 125.694 120.500 0.045 0.000 2.282 246 R HA 0.140 4.484 4.340 0.007 0.000 0.195 246 R C 0.028 176.334 176.300 0.010 0.000 0.909 246 R CA 0.301 56.425 56.100 0.041 0.000 1.039 246 R CB 0.587 30.911 30.300 0.040 0.000 1.015 246 R HN 0.657 nan 8.270 nan 0.000 0.513 247 K N -2.927 117.460 120.400 -0.021 0.000 2.617 247 K HA 0.463 4.787 4.320 0.007 0.000 0.293 247 K C -0.030 176.507 176.600 -0.105 0.000 1.034 247 K CA -0.291 55.968 56.287 -0.048 0.000 0.884 247 K CB 0.772 33.255 32.500 -0.028 0.000 1.541 247 K HN -0.179 nan 8.250 nan 0.000 0.409 248 A N 0.966 123.703 122.820 -0.138 0.000 1.908 248 A HA -0.199 4.125 4.320 0.007 0.000 0.218 248 A C 2.048 179.392 177.584 -0.400 0.000 1.181 248 A CA 2.520 54.390 52.037 -0.278 0.000 0.627 248 A CB -1.307 17.570 19.000 -0.205 0.000 0.818 248 A HN 0.801 nan 8.150 nan 0.000 0.445 249 S N 0.443 116.055 115.700 -0.147 0.000 2.399 249 S HA -0.187 4.287 4.470 0.007 0.000 0.231 249 S C 1.364 175.940 174.600 -0.041 0.000 1.022 249 S CA 1.351 59.538 58.200 -0.021 0.000 0.983 249 S CB -0.525 62.702 63.200 0.044 0.000 0.803 249 S HN 0.563 nan 8.310 nan 0.000 0.480 250 D N 1.856 122.216 120.400 -0.066 0.000 2.097 250 D HA -0.048 4.596 4.640 0.007 0.000 0.195 250 D C 2.149 178.417 176.300 -0.053 0.000 0.989 250 D CA 1.073 55.052 54.000 -0.035 0.000 0.827 250 D CB -0.669 40.117 40.800 -0.022 0.000 0.966 250 D HN 0.337 nan 8.370 nan 0.000 0.456 251 V N 0.761 120.593 119.914 -0.137 0.000 2.407 251 V HA -0.257 3.867 4.120 0.007 0.000 0.248 251 V C 2.028 178.090 176.094 -0.053 0.000 1.055 251 V CA 1.746 63.967 62.300 -0.133 0.000 1.049 251 V CB -0.783 30.904 31.823 -0.227 0.000 0.662 251 V HN 0.343 nan 8.190 nan 0.000 0.455 252 H N -0.157 118.907 119.070 -0.009 0.000 2.389 252 H HA -0.121 4.440 4.556 0.007 0.000 0.299 252 H C 2.454 177.781 175.328 -0.003 0.000 1.081 252 H CA 1.413 57.457 56.048 -0.007 0.000 1.345 252 H CB 0.111 29.869 29.762 -0.007 0.000 1.393 252 H HN 0.504 nan 8.280 nan 0.000 0.520 253 E N 0.428 120.695 120.200 0.111 0.000 2.058 253 E HA -0.157 4.198 4.350 0.007 0.000 0.194 253 E C 2.396 179.023 176.600 0.046 0.000 0.997 253 E CA 1.289 57.727 56.400 0.064 0.000 0.801 253 E CB 0.002 29.728 29.700 0.044 0.000 0.746 253 E HN 0.220 nan 8.360 nan 0.000 0.450 254 V N 1.412 121.347 119.914 0.035 0.000 2.255 254 V HA -0.266 3.858 4.120 0.007 0.000 0.247 254 V C 2.383 178.491 176.094 0.024 0.000 1.051 254 V CA 1.597 63.910 62.300 0.020 0.000 1.018 254 V CB -0.489 31.340 31.823 0.009 0.000 0.641 254 V HN 0.210 nan 8.190 nan 0.000 0.445 255 R N 0.088 120.614 120.500 0.043 0.000 2.096 255 R HA -0.209 4.135 4.340 0.007 0.000 0.240 255 R C 2.355 178.674 176.300 0.031 0.000 1.139 255 R CA 1.918 58.044 56.100 0.043 0.000 0.952 255 R CB -0.605 29.742 30.300 0.078 0.000 0.854 255 R HN 0.525 nan 8.270 nan 0.000 0.436 256 K N 0.371 120.794 120.400 0.038 0.000 2.032 256 K HA -0.116 4.208 4.320 0.007 0.000 0.209 256 K C 2.068 178.678 176.600 0.017 0.000 1.048 256 K CA 1.506 57.808 56.287 0.025 0.000 0.927 256 K CB -0.051 32.467 32.500 0.029 0.000 0.712 256 K HN -0.054 nan 8.250 nan 0.000 0.441 257 V N 1.836 121.761 119.914 0.019 0.000 2.287 257 V HA -0.275 3.849 4.120 0.007 0.000 0.248 257 V C 2.283 178.381 176.094 0.005 0.000 1.053 257 V CA 1.769 64.077 62.300 0.014 0.000 1.027 257 V CB -0.400 31.431 31.823 0.013 0.000 0.646 257 V HN 0.351 nan 8.190 nan 0.000 0.447 258 L N -0.312 120.910 121.223 -0.001 0.000 2.191 258 L HA 0.082 4.426 4.340 0.007 0.000 0.212 258 L C 1.711 178.578 176.870 -0.005 0.000 1.103 258 L CA 0.876 55.710 54.840 -0.010 0.000 0.769 258 L CB -1.353 40.697 42.059 -0.014 0.000 0.908 258 L HN 0.585 nan 8.230 nan 0.000 0.438 259 G N 0.298 109.099 108.800 0.002 0.000 2.581 259 G HA2 -0.343 3.621 3.960 0.007 0.000 0.289 259 G HA3 -0.343 3.621 3.960 0.007 0.000 0.289 259 G C 0.726 175.626 174.900 -0.001 0.000 1.303 259 G CA 0.415 45.516 45.100 0.002 0.000 0.931 259 G HN 0.247 nan 8.290 nan 0.000 0.555 260 E N 0.388 120.587 120.200 -0.002 0.000 2.077 260 E HA -0.098 4.256 4.350 0.007 0.000 0.193 260 E C 2.656 179.253 176.600 -0.005 0.000 0.989 260 E CA 1.618 58.016 56.400 -0.003 0.000 0.800 260 E CB -0.263 29.436 29.700 -0.003 0.000 0.746 260 E HN 0.663 nan 8.360 nan 0.000 0.452 261 K N -0.318 120.078 120.400 -0.007 0.000 2.148 261 K HA -0.052 4.273 4.320 0.007 0.000 0.204 261 K C 1.756 178.346 176.600 -0.016 0.000 1.050 261 K CA 1.172 57.452 56.287 -0.011 0.000 0.942 261 K CB -0.026 32.466 32.500 -0.013 0.000 0.724 261 K HN 0.033 nan 8.250 nan 0.000 0.446 262 G N 2.176 110.967 108.800 -0.016 0.000 3.609 262 G HA2 -0.029 3.936 3.960 0.007 0.000 0.280 262 G HA3 -0.029 3.936 3.960 0.007 0.000 0.280 262 G C 0.952 175.846 174.900 -0.010 0.000 1.155 262 G CA -0.383 44.705 45.100 -0.020 0.000 0.876 262 G HN 0.275 nan 8.290 nan 0.000 0.535 263 K N -0.197 120.201 120.400 -0.004 0.000 2.209 263 K HA -0.031 4.293 4.320 0.007 0.000 0.204 263 K C 1.257 177.862 176.600 0.008 0.000 1.048 263 K CA 1.028 57.317 56.287 0.003 0.000 0.940 263 K CB -0.020 32.481 32.500 0.002 0.000 0.729 263 K HN 0.040 nan 8.250 nan 0.000 0.451 264 N N 0.809 119.513 118.700 0.006 0.000 2.336 264 N HA 0.141 4.885 4.740 0.007 0.000 0.189 264 N C -0.127 175.395 175.510 0.019 0.000 1.113 264 N CA 0.210 53.270 53.050 0.016 0.000 0.858 264 N CB 0.210 38.706 38.487 0.015 0.000 0.970 264 N HN 0.250 nan 8.380 nan 0.000 0.471 265 I N 1.991 122.565 120.570 0.006 0.000 2.436 265 I HA 0.014 4.188 4.170 0.007 0.000 0.289 265 I C 0.289 176.414 176.117 0.014 0.000 1.083 265 I CA -0.404 60.895 61.300 -0.001 0.000 1.372 265 I CB 0.453 38.436 38.000 -0.028 0.000 1.408 265 I HN -0.355 nan 8.210 nan 0.000 0.516 266 K N 7.483 127.901 120.400 0.030 0.000 2.412 266 K HA 0.377 4.702 4.320 0.007 0.000 0.281 266 K C -0.327 176.298 176.600 0.041 0.000 1.027 266 K CA -0.030 56.284 56.287 0.046 0.000 0.989 266 K CB 0.830 33.372 32.500 0.070 0.000 0.935 266 K HN 0.512 nan 8.250 nan 0.000 0.475 267 I N 4.450 125.042 120.570 0.037 0.000 2.321 267 I HA 0.199 4.373 4.170 0.007 0.000 0.291 267 I C -0.039 176.103 176.117 0.043 0.000 0.998 267 I CA -0.695 60.628 61.300 0.038 0.000 1.227 267 I CB 0.962 38.972 38.000 0.016 0.000 1.368 267 I HN 0.190 nan 8.210 nan 0.000 0.466 268 I N 5.360 125.987 120.570 0.095 0.000 2.330 268 I HA 0.205 4.379 4.170 0.007 0.000 0.286 268 I C 0.307 176.433 176.117 0.015 0.000 1.025 268 I CA -0.162 61.169 61.300 0.052 0.000 1.197 268 I CB 1.111 39.171 38.000 0.100 0.000 1.358 268 I HN 0.460 nan 8.210 nan 0.000 0.467 269 S N 6.483 122.161 115.700 -0.037 0.000 2.505 269 S HA 0.225 4.700 4.470 0.007 0.000 0.276 269 S C 0.320 174.885 174.600 -0.057 0.000 1.274 269 S CA -0.414 57.759 58.200 -0.046 0.000 1.053 269 S CB 0.492 63.646 63.200 -0.076 0.000 0.919 269 S HN 0.363 nan 8.310 nan 0.000 0.490 270 K N 3.046 123.409 120.400 -0.063 0.000 2.248 270 K HA 0.331 4.656 4.320 0.007 0.000 0.281 270 K C -0.597 175.959 176.600 -0.074 0.000 1.054 270 K CA -0.413 55.813 56.287 -0.102 0.000 0.903 270 K CB 0.587 32.994 32.500 -0.154 0.000 1.077 270 K HN 0.409 nan 8.250 nan 0.000 0.474 271 I N 4.254 124.801 120.570 -0.039 0.000 2.304 271 I HA 0.072 4.246 4.170 0.007 0.000 0.291 271 I C 0.690 176.786 176.117 -0.035 0.000 1.018 271 I CA 0.076 61.383 61.300 0.011 0.000 1.260 271 I CB 0.761 38.816 38.000 0.091 0.000 1.390 271 I HN 0.798 nan 8.210 nan 0.000 0.475 272 E N 5.613 125.803 120.200 -0.017 0.000 2.948 272 E HA 0.198 4.553 4.350 0.007 0.000 0.186 272 E C -0.602 176.047 176.600 0.081 0.000 0.951 272 E CA -0.521 55.867 56.400 -0.020 0.000 1.308 272 E CB 0.276 29.890 29.700 -0.144 0.000 1.037 272 E HN 0.741 nan 8.360 nan 0.000 0.469 273 N N -0.353 118.405 118.700 0.097 0.000 2.708 273 N HA 0.140 4.884 4.740 0.007 0.000 0.257 273 N C 0.053 175.639 175.510 0.126 0.000 1.373 273 N CA -0.757 52.369 53.050 0.126 0.000 0.843 273 N CB 1.304 39.894 38.487 0.171 0.000 1.503 273 N HN 0.000 nan 8.380 nan 0.000 0.504 274 H N -0.046 119.040 119.070 0.026 0.000 2.353 274 H HA -0.137 4.423 4.556 0.007 0.000 0.300 274 H C 1.796 177.135 175.328 0.019 0.000 1.090 274 H CA 2.007 58.062 56.048 0.011 0.000 1.327 274 H CB 0.405 30.169 29.762 0.004 0.000 1.383 274 H HN 0.786 nan 8.280 nan 0.000 0.508 275 E N -0.292 120.012 120.200 0.173 0.000 2.153 275 E HA -0.129 4.226 4.350 0.007 0.000 0.194 275 E C 2.361 179.025 176.600 0.106 0.000 0.988 275 E CA 0.863 57.319 56.400 0.093 0.000 0.811 275 E CB -0.209 29.517 29.700 0.044 0.000 0.746 275 E HN 0.611 nan 8.360 nan 0.000 0.466 276 G N 0.300 109.170 108.800 0.116 0.000 2.408 276 G HA2 -0.198 3.766 3.960 0.007 0.000 0.217 276 G HA3 -0.198 3.766 3.960 0.007 0.000 0.217 276 G C 1.602 176.597 174.900 0.159 0.000 1.150 276 G CA 0.807 45.974 45.100 0.112 0.000 0.776 276 G HN 0.216 nan 8.290 nan 0.000 0.542 277 V N 0.513 120.509 119.914 0.138 0.000 2.307 277 V HA -0.120 4.004 4.120 0.007 0.000 0.245 277 V C 2.878 179.059 176.094 0.145 0.000 1.045 277 V CA 1.836 64.200 62.300 0.106 0.000 1.024 277 V CB -0.476 31.346 31.823 -0.001 0.000 0.651 277 V HN 0.277 nan 8.190 nan 0.000 0.449 278 R N 0.141 120.738 120.500 0.162 0.000 2.081 278 R HA -0.054 4.290 4.340 0.007 0.000 0.235 278 R C 1.886 178.248 176.300 0.104 0.000 1.131 278 R CA 1.216 57.391 56.100 0.125 0.000 0.960 278 R CB -0.200 30.159 30.300 0.099 0.000 0.856 278 R HN 0.455 nan 8.270 nan 0.000 0.436 279 R N -0.119 120.440 120.500 0.097 0.000 2.568 279 R HA 0.055 4.399 4.340 0.007 0.000 0.288 279 R C 0.902 177.240 176.300 0.064 0.000 1.077 279 R CA -0.261 55.875 56.100 0.060 0.000 1.102 279 R CB -0.022 30.292 30.300 0.023 0.000 1.278 279 R HN 0.159 nan 8.270 nan 0.000 0.560 280 F N 2.185 122.127 119.950 -0.015 0.000 2.126 280 F HA -0.264 4.267 4.527 0.007 0.000 0.299 280 F C 1.545 177.328 175.800 -0.029 0.000 1.096 280 F CA 1.832 59.816 58.000 -0.026 0.000 1.255 280 F CB 0.168 39.149 39.000 -0.032 0.000 0.997 280 F HN 0.040 nan 8.300 nan 0.000 0.479 281 D N 0.347 120.763 120.400 0.028 0.000 2.104 281 D HA -0.241 4.403 4.640 0.007 0.000 0.194 281 D C 2.138 178.339 176.300 -0.165 0.000 0.994 281 D CA 1.886 55.844 54.000 -0.071 0.000 0.830 281 D CB -0.632 40.191 40.800 0.038 0.000 0.959 281 D HN 0.689 nan 8.370 nan 0.000 0.452 282 E N 0.494 120.625 120.200 -0.115 0.000 2.208 282 E HA -0.090 4.264 4.350 0.007 0.000 0.193 282 E C 2.232 178.724 176.600 -0.179 0.000 0.988 282 E CA 0.511 56.844 56.400 -0.111 0.000 0.828 282 E CB -0.317 29.344 29.700 -0.065 0.000 0.763 282 E HN 0.277 nan 8.360 nan 0.000 0.478 283 I N 0.722 121.143 120.570 -0.247 0.000 2.193 283 I HA -0.197 3.977 4.170 0.007 0.000 0.240 283 I C 2.495 178.409 176.117 -0.339 0.000 1.084 283 I CA 0.599 61.731 61.300 -0.280 0.000 1.365 283 I CB -0.215 37.625 38.000 -0.268 0.000 1.064 283 I HN 0.174 nan 8.210 nan 0.000 0.410 284 L N 1.033 121.933 121.223 -0.539 0.000 2.079 284 L HA -0.232 4.112 4.340 0.007 0.000 0.210 284 L C 2.474 179.200 176.870 -0.240 0.000 1.081 284 L CA 1.921 56.475 54.840 -0.476 0.000 0.752 284 L CB -0.812 40.843 42.059 -0.673 0.000 0.896 284 L HN 0.225 nan 8.230 nan 0.000 0.433 285 E N 0.231 120.313 120.200 -0.196 0.000 2.085 285 E HA -0.203 4.151 4.350 0.007 0.000 0.194 285 E C 1.879 178.441 176.600 -0.063 0.000 0.994 285 E CA 1.496 57.837 56.400 -0.098 0.000 0.801 285 E CB -0.118 29.540 29.700 -0.069 0.000 0.743 285 E HN 0.610 nan 8.360 nan 0.000 0.453 286 A N 0.230 122.995 122.820 -0.091 0.000 2.218 286 A HA 0.143 4.467 4.320 0.007 0.000 0.209 286 A C 1.126 178.677 177.584 -0.055 0.000 1.168 286 A CA 0.095 52.102 52.037 -0.049 0.000 0.804 286 A CB 0.167 19.056 19.000 -0.184 0.000 0.834 286 A HN 0.132 nan 8.150 nan 0.000 0.482 287 S N -0.272 115.374 115.700 -0.090 0.000 2.722 287 S HA 0.329 4.803 4.470 0.007 0.000 0.292 287 S C -0.028 174.546 174.600 -0.043 0.000 1.135 287 S CA -0.580 57.577 58.200 -0.071 0.000 1.003 287 S CB 1.080 64.215 63.200 -0.109 0.000 1.067 287 S HN 0.364 nan 8.310 nan 0.000 0.546 288 D N 0.276 120.662 120.400 -0.024 0.000 2.346 288 D HA 0.271 4.916 4.640 0.007 0.000 0.206 288 D C 0.760 177.032 176.300 -0.048 0.000 1.001 288 D CA 0.497 54.493 54.000 -0.007 0.000 0.871 288 D CB 0.541 41.355 40.800 0.023 0.000 0.943 288 D HN 0.631 nan 8.370 nan 0.000 0.518 289 G N -0.073 108.687 108.800 -0.067 0.000 2.495 289 G HA2 0.456 4.420 3.960 0.007 0.000 0.294 289 G HA3 0.456 4.420 3.960 0.007 0.000 0.294 289 G C -1.786 173.060 174.900 -0.090 0.000 1.397 289 G CA -0.579 44.461 45.100 -0.100 0.000 0.790 289 G HN -0.083 nan 8.290 nan 0.000 0.486 290 I N 0.457 120.974 120.570 -0.087 0.000 2.730 290 I HA 0.554 4.728 4.170 0.007 0.000 0.298 290 I C -0.531 175.520 176.117 -0.110 0.000 1.089 290 I CA -0.715 60.553 61.300 -0.055 0.000 1.041 290 I CB 2.142 40.190 38.000 0.080 0.000 1.235 290 I HN 0.627 nan 8.210 nan 0.000 0.423 291 M N 5.402 124.925 119.600 -0.128 0.000 2.190 291 M HA 0.433 4.917 4.480 0.007 0.000 0.312 291 M C -1.524 174.704 176.300 -0.119 0.000 0.990 291 M CA -0.689 54.495 55.300 -0.194 0.000 0.927 291 M CB 1.720 34.127 32.600 -0.322 0.000 1.571 291 M HN 0.262 nan 8.290 nan 0.000 0.427 292 V N 5.161 125.009 119.914 -0.109 0.000 2.338 292 V HA 0.277 4.401 4.120 0.007 0.000 0.255 292 V C 0.554 176.587 176.094 -0.103 0.000 1.082 292 V CA -0.291 61.954 62.300 -0.091 0.000 0.951 292 V CB 0.180 31.948 31.823 -0.091 0.000 1.102 292 V HN 0.866 nan 8.190 nan 0.000 0.489 293 A N 5.649 128.404 122.820 -0.107 0.000 2.923 293 A HA 0.367 4.691 4.320 0.007 0.000 0.306 293 A C 1.380 178.911 177.584 -0.089 0.000 1.542 293 A CA -0.489 51.478 52.037 -0.116 0.000 1.225 293 A CB -0.291 18.613 19.000 -0.159 0.000 1.147 293 A HN 0.876 nan 8.150 nan 0.000 0.542 294 R N 1.341 121.799 120.500 -0.070 0.000 2.193 294 R HA -0.098 4.246 4.340 0.007 0.000 0.229 294 R C 2.141 178.417 176.300 -0.040 0.000 1.110 294 R CA 1.282 57.351 56.100 -0.052 0.000 0.988 294 R CB -0.164 30.112 30.300 -0.039 0.000 0.871 294 R HN 0.658 nan 8.270 nan 0.000 0.458 295 G N 1.460 110.238 108.800 -0.037 0.000 2.604 295 G HA2 -0.291 3.673 3.960 0.007 0.000 0.216 295 G HA3 -0.291 3.673 3.960 0.007 0.000 0.216 295 G C 1.008 175.902 174.900 -0.011 0.000 1.265 295 G CA 1.150 46.240 45.100 -0.017 0.000 0.804 295 G HN 0.206 nan 8.290 nan 0.000 0.579 296 D N -0.001 120.393 120.400 -0.010 0.000 2.144 296 D HA -0.079 4.565 4.640 0.007 0.000 0.199 296 D C 2.496 178.805 176.300 0.016 0.000 0.984 296 D CA 0.674 54.696 54.000 0.037 0.000 0.834 296 D CB -0.095 40.754 40.800 0.082 0.000 0.955 296 D HN 0.154 nan 8.370 nan 0.000 0.465 297 L N 1.121 122.332 121.223 -0.020 0.000 2.042 297 L HA -0.067 4.278 4.340 0.007 0.000 0.210 297 L C 2.175 179.012 176.870 -0.054 0.000 1.076 297 L CA 1.863 56.682 54.840 -0.035 0.000 0.749 297 L CB -0.863 41.162 42.059 -0.058 0.000 0.893 297 L HN -0.005 nan 8.230 nan 0.000 0.432 298 G N -1.144 107.624 108.800 -0.053 0.000 2.776 298 G HA2 -0.046 3.918 3.960 0.007 0.000 0.209 298 G HA3 -0.046 3.918 3.960 0.007 0.000 0.209 298 G C 1.229 176.069 174.900 -0.100 0.000 1.145 298 G CA 0.603 45.664 45.100 -0.065 0.000 0.791 298 G HN 0.379 nan 8.290 nan 0.000 0.530 299 I N -0.100 120.409 120.570 -0.101 0.000 3.300 299 I HA 0.122 4.296 4.170 0.007 0.000 0.279 299 I C 2.079 178.093 176.117 -0.171 0.000 1.172 299 I CA 0.252 61.441 61.300 -0.184 0.000 1.431 299 I CB -0.725 37.209 38.000 -0.111 0.000 1.240 299 I HN 0.050 nan 8.210 nan 0.000 0.453 300 E N 1.884 122.048 120.200 -0.060 0.000 2.150 300 E HA -0.001 4.354 4.350 0.007 0.000 0.193 300 E C 0.930 177.515 176.600 -0.026 0.000 0.985 300 E CA 0.728 57.124 56.400 -0.007 0.000 0.814 300 E CB 0.193 29.922 29.700 0.049 0.000 0.752 300 E HN 0.585 nan 8.360 nan 0.000 0.466 301 I N -2.446 118.078 120.570 -0.077 0.000 2.785 301 I HA 0.428 4.603 4.170 0.007 0.000 0.302 301 I C -2.682 173.373 176.117 -0.104 0.000 1.069 301 I CA -3.009 58.228 61.300 -0.105 0.000 1.045 301 I CB 2.390 40.273 38.000 -0.194 0.000 1.236 301 I HN -0.349 nan 8.210 nan 0.000 0.429 302 P HA -0.075 nan 4.420 nan 0.000 0.261 302 P C 0.649 177.914 177.300 -0.057 0.000 1.173 302 P CA 0.356 63.418 63.100 -0.064 0.000 0.760 302 P CB 0.862 32.540 31.700 -0.036 0.000 0.783 303 A N 4.666 127.457 122.820 -0.049 0.000 1.948 303 A HA -0.243 4.081 4.320 0.007 0.000 0.220 303 A C 1.723 179.321 177.584 0.023 0.000 1.177 303 A CA 1.879 53.902 52.037 -0.025 0.000 0.636 303 A CB -0.952 18.033 19.000 -0.025 0.000 0.815 303 A HN 0.570 nan 8.150 nan 0.000 0.449 304 E N 0.221 120.443 120.200 0.038 0.000 2.472 304 E HA -0.084 4.270 4.350 0.007 0.000 0.200 304 E C 1.453 178.155 176.600 0.170 0.000 1.046 304 E CA 1.174 57.638 56.400 0.107 0.000 0.871 304 E CB -0.154 29.595 29.700 0.082 0.000 0.806 304 E HN 0.670 nan 8.360 nan 0.000 0.533 305 K N 0.016 120.434 120.400 0.031 0.000 2.353 305 K HA 0.142 4.466 4.320 0.007 0.000 0.195 305 K C 1.516 178.001 176.600 -0.191 0.000 1.031 305 K CA 0.058 56.279 56.287 -0.110 0.000 1.079 305 K CB 0.550 32.963 32.500 -0.145 0.000 0.857 305 K HN -0.028 nan 8.250 nan 0.000 0.535 306 V N 1.996 121.875 119.914 -0.059 0.000 2.332 306 V HA -0.289 3.835 4.120 0.007 0.000 0.248 306 V C 2.101 178.145 176.094 -0.083 0.000 1.055 306 V CA 2.044 64.302 62.300 -0.070 0.000 1.038 306 V CB -0.696 31.121 31.823 -0.010 0.000 0.651 306 V HN 0.366 nan 8.190 nan 0.000 0.450 307 F N 0.049 119.955 119.950 -0.073 0.000 2.269 307 F HA -0.088 4.441 4.527 0.004 0.000 0.301 307 F C 1.855 177.606 175.800 -0.082 0.000 1.082 307 F CA 1.314 59.272 58.000 -0.070 0.000 1.360 307 F CB -1.104 37.864 39.000 -0.054 0.000 1.041 307 F HN 0.089 nan 8.300 nan 0.000 0.512 308 L N 0.831 121.401 121.223 -1.088 0.000 2.027 308 L HA -0.058 4.286 4.340 0.007 0.000 0.206 308 L C 3.013 179.632 176.870 -0.418 0.000 1.074 308 L CA 1.179 55.531 54.840 -0.813 0.000 0.745 308 L CB -1.259 40.343 42.059 -0.761 0.000 0.898 308 L HN 0.303 nan 8.230 nan 0.000 0.433 309 A N -0.409 122.200 122.820 -0.352 0.000 1.902 309 A HA -0.283 4.041 4.320 0.007 0.000 0.217 309 A C 2.282 179.710 177.584 -0.259 0.000 1.181 309 A CA 1.916 53.782 52.037 -0.285 0.000 0.623 309 A CB -0.613 18.244 19.000 -0.239 0.000 0.818 309 A HN 0.515 nan 8.150 nan 0.000 0.443 310 Q N -0.174 119.510 119.800 -0.194 0.000 2.050 310 Q HA -0.226 4.118 4.340 0.007 0.000 0.202 310 Q C 1.934 177.850 176.000 -0.140 0.000 0.980 310 Q CA 2.053 57.772 55.803 -0.140 0.000 0.840 310 Q CB -0.148 28.552 28.738 -0.063 0.000 0.898 310 Q HN 0.659 nan 8.270 nan 0.000 0.424 311 K N -0.068 120.257 120.400 -0.124 0.000 2.097 311 K HA -0.108 4.216 4.320 0.007 0.000 0.205 311 K C 2.160 178.671 176.600 -0.148 0.000 1.050 311 K CA 1.258 57.486 56.287 -0.099 0.000 0.938 311 K CB -0.185 32.287 32.500 -0.047 0.000 0.718 311 K HN 0.297 nan 8.250 nan 0.000 0.442 312 M N 0.790 120.264 119.600 -0.211 0.000 2.067 312 M HA -0.156 4.328 4.480 0.007 0.000 0.260 312 M C 1.920 178.018 176.300 -0.337 0.000 1.069 312 M CA 1.864 57.014 55.300 -0.250 0.000 1.117 312 M CB -0.272 32.155 32.600 -0.290 0.000 1.334 312 M HN 0.198 nan 8.290 nan 0.000 0.407 313 M N -0.375 118.953 119.600 -0.453 0.000 2.132 313 M HA -0.190 4.294 4.480 0.007 0.000 0.263 313 M C 2.156 178.329 176.300 -0.212 0.000 1.065 313 M CA 1.429 56.380 55.300 -0.581 0.000 1.122 313 M CB -0.490 31.770 32.600 -0.568 0.000 1.365 313 M HN 0.264 nan 8.290 nan 0.000 0.411 314 I N -0.131 120.350 120.570 -0.148 0.000 2.252 314 I HA -0.178 3.996 4.170 0.007 0.000 0.245 314 I C 2.608 178.693 176.117 -0.054 0.000 1.102 314 I CA 1.367 62.622 61.300 -0.075 0.000 1.385 314 I CB -0.867 37.095 38.000 -0.063 0.000 1.064 314 I HN 0.351 nan 8.210 nan 0.000 0.414 315 G N 0.689 109.444 108.800 -0.074 0.000 2.421 315 G HA2 -0.218 3.746 3.960 0.007 0.000 0.216 315 G HA3 -0.218 3.746 3.960 0.007 0.000 0.216 315 G C 1.808 176.693 174.900 -0.026 0.000 1.171 315 G CA 0.395 45.463 45.100 -0.052 0.000 0.775 315 G HN 0.283 nan 8.290 nan 0.000 0.543 316 R N -0.629 119.858 120.500 -0.022 0.000 2.092 316 R HA -0.031 4.313 4.340 0.007 0.000 0.231 316 R C 2.647 179.008 176.300 0.102 0.000 1.119 316 R CA 1.148 57.288 56.100 0.066 0.000 0.970 316 R CB -0.604 29.797 30.300 0.167 0.000 0.864 316 R HN 0.385 nan 8.270 nan 0.000 0.440 317 C N 0.884 120.245 119.300 0.102 0.000 2.446 317 C HA -0.015 4.449 4.460 0.007 0.000 0.277 317 C C 2.240 177.239 174.990 0.015 0.000 1.275 317 C CA 0.454 59.515 59.018 0.071 0.000 1.727 317 C CB -0.958 26.816 27.740 0.056 0.000 2.010 317 C HN 0.499 nan 8.230 nan 0.000 0.486 318 N N 0.737 119.438 118.700 0.002 0.000 2.120 318 N HA -0.121 4.623 4.740 0.007 0.000 0.188 318 N C 1.900 177.401 175.510 -0.014 0.000 1.024 318 N CA 0.863 53.908 53.050 -0.008 0.000 0.852 318 N CB -0.605 37.878 38.487 -0.007 0.000 1.003 318 N HN 0.539 nan 8.380 nan 0.000 0.424 319 R N 0.845 121.342 120.500 -0.004 0.000 2.081 319 R HA -0.010 4.334 4.340 0.007 0.000 0.235 319 R C 1.423 177.718 176.300 -0.008 0.000 1.131 319 R CA 1.470 57.566 56.100 -0.006 0.000 0.960 319 R CB -0.157 30.147 30.300 0.007 0.000 0.856 319 R HN 0.191 nan 8.270 nan 0.000 0.436 320 A N -0.481 122.343 122.820 0.006 0.000 2.218 320 A HA 0.204 4.529 4.320 0.007 0.000 0.209 320 A C 1.327 178.911 177.584 0.000 0.000 1.168 320 A CA 0.780 52.820 52.037 0.004 0.000 0.804 320 A CB -0.056 18.951 19.000 0.011 0.000 0.834 320 A HN 0.576 nan 8.150 nan 0.000 0.482 321 G N -0.516 108.279 108.800 -0.008 0.000 2.153 321 G HA2 -0.273 3.691 3.960 0.007 0.000 0.252 321 G HA3 -0.273 3.691 3.960 0.007 0.000 0.252 321 G C 0.117 175.048 174.900 0.052 0.000 0.994 321 G CA 0.745 45.853 45.100 0.013 0.000 0.698 321 G HN 0.578 nan 8.290 nan 0.000 0.521 322 K N 0.590 120.987 120.400 -0.005 0.000 2.138 322 K HA 0.480 4.804 4.320 0.007 0.000 0.263 322 K C -2.478 174.019 176.600 -0.172 0.000 0.965 322 K CA -2.189 54.059 56.287 -0.064 0.000 0.868 322 K CB 1.687 34.157 32.500 -0.050 0.000 1.083 322 K HN -0.038 nan 8.250 nan 0.000 0.443 323 P HA -0.039 nan 4.420 nan 0.000 0.266 323 P C -1.143 176.028 177.300 -0.216 0.000 1.195 323 P CA -0.278 62.573 63.100 -0.415 0.000 0.768 323 P CB 0.644 31.964 31.700 -0.634 0.000 0.838 324 V N 5.080 124.893 119.914 -0.168 0.000 2.623 324 V HA 0.478 4.602 4.120 0.007 0.000 0.304 324 V C -0.943 175.076 176.094 -0.125 0.000 1.054 324 V CA -0.791 61.440 62.300 -0.115 0.000 0.882 324 V CB 1.298 33.086 31.823 -0.059 0.000 1.002 324 V HN 0.300 nan 8.190 nan 0.000 0.424 325 I N 6.393 126.872 120.570 -0.151 0.000 2.377 325 I HA 0.444 4.618 4.170 0.007 0.000 0.293 325 I C -0.053 175.985 176.117 -0.133 0.000 0.987 325 I CA -0.342 60.861 61.300 -0.162 0.000 1.185 325 I CB 1.538 39.377 38.000 -0.269 0.000 1.341 325 I HN 0.653 nan 8.210 nan 0.000 0.455 326 C N 6.645 125.886 119.300 -0.098 0.000 2.307 326 C HA 0.872 5.336 4.460 0.007 0.000 0.340 326 C C 0.349 175.292 174.990 -0.079 0.000 1.275 326 C CA -0.114 58.857 59.018 -0.078 0.000 1.811 326 C CB -0.544 27.166 27.740 -0.050 0.000 2.372 326 C HN 0.875 nan 8.230 nan 0.000 0.531 327 A N 4.494 127.266 122.820 -0.081 0.000 2.469 327 A HA 0.930 5.254 4.320 0.007 0.000 0.299 327 A C -0.128 177.428 177.584 -0.047 0.000 1.098 327 A CA -0.137 51.858 52.037 -0.071 0.000 0.737 327 A CB 1.008 19.944 19.000 -0.107 0.000 1.312 327 A HN 1.502 nan 8.150 nan 0.000 0.414 328 T N 1.300 115.838 114.554 -0.027 0.000 0.571 328 T HA -0.099 4.256 4.350 0.007 0.000 0.771 328 T C 0.127 174.825 174.700 -0.004 0.000 0.992 328 T CA 0.757 62.850 62.100 -0.011 0.000 4.060 328 T CB -1.300 67.556 68.868 -0.019 0.000 2.294 328 T HN 1.539 nan 8.240 nan 0.000 0.396 329 Q N -0.061 119.744 119.800 0.008 0.000 2.452 329 Q HA -0.280 4.064 4.340 0.007 0.000 0.248 329 Q C 1.597 177.601 176.000 0.007 0.000 0.874 329 Q CA 1.552 57.361 55.803 0.011 0.000 1.208 329 Q CB -1.201 27.542 28.738 0.008 0.000 1.569 329 Q HN 0.858 nan 8.270 nan 0.000 0.579 330 M N -0.473 119.130 119.600 0.005 0.000 2.149 330 M HA -0.136 4.348 4.480 0.007 0.000 0.261 330 M C 1.302 177.606 176.300 0.006 0.000 1.064 330 M CA 1.600 56.902 55.300 0.003 0.000 1.102 330 M CB 0.046 32.646 32.600 0.000 0.000 1.369 330 M HN 0.265 nan 8.290 nan 0.000 0.408 331 L N -0.745 120.486 121.223 0.013 0.000 3.291 331 L HA 0.156 4.501 4.340 0.007 0.000 0.307 331 L C 1.207 178.091 176.870 0.024 0.000 1.303 331 L CA -0.460 54.389 54.840 0.016 0.000 0.949 331 L CB 0.269 42.339 42.059 0.018 0.000 1.375 331 L HN 0.037 nan 8.230 nan 0.000 0.596 332 E N 1.205 121.419 120.200 0.023 0.000 2.095 332 E HA -0.294 4.060 4.350 0.007 0.000 0.212 332 E C 2.190 178.811 176.600 0.036 0.000 1.044 332 E CA 2.239 58.656 56.400 0.029 0.000 0.857 332 E CB -0.101 29.613 29.700 0.023 0.000 0.764 332 E HN 0.580 nan 8.360 nan 0.000 0.462 333 S N 0.072 115.789 115.700 0.028 0.000 2.440 333 S HA -0.145 4.329 4.470 0.007 0.000 0.238 333 S C 1.916 176.545 174.600 0.049 0.000 1.010 333 S CA 1.187 59.406 58.200 0.031 0.000 0.972 333 S CB -0.364 62.845 63.200 0.016 0.000 0.774 333 S HN 0.235 nan 8.310 nan 0.000 0.501 334 M N 0.502 120.133 119.600 0.051 0.000 2.686 334 M HA 0.199 4.684 4.480 0.007 0.000 0.246 334 M C 1.522 177.920 176.300 0.164 0.000 1.096 334 M CA 0.561 55.912 55.300 0.086 0.000 1.076 334 M CB -0.525 32.111 32.600 0.060 0.000 1.504 334 M HN 0.363 nan 8.290 nan 0.000 0.524 335 I N 0.192 120.830 120.570 0.114 0.000 2.361 335 I HA -0.270 3.904 4.170 0.007 0.000 0.251 335 I C 2.171 178.366 176.117 0.130 0.000 1.133 335 I CA 1.188 62.548 61.300 0.101 0.000 1.413 335 I CB -0.151 37.886 38.000 0.062 0.000 1.073 335 I HN 0.248 nan 8.210 nan 0.000 0.424 336 K N 0.159 120.654 120.400 0.159 0.000 2.425 336 K HA 0.264 4.588 4.320 0.007 0.000 0.201 336 K C 0.127 176.911 176.600 0.306 0.000 1.128 336 K CA 0.279 56.677 56.287 0.184 0.000 1.000 336 K CB 0.813 33.373 32.500 0.102 0.000 0.961 336 K HN 0.201 nan 8.250 nan 0.000 0.555 337 K N 1.561 122.085 120.400 0.206 0.000 2.259 337 K HA 0.233 4.557 4.320 0.007 0.000 0.252 337 K C -2.096 174.265 176.600 -0.398 0.000 0.936 337 K CA -1.897 54.385 56.287 -0.008 0.000 0.810 337 K CB 2.195 34.677 32.500 -0.030 0.000 1.143 337 K HN -0.266 nan 8.250 nan 0.000 0.427 338 P HA -0.092 nan 4.420 nan 0.000 0.234 338 P C -0.290 176.761 177.300 -0.415 0.000 1.167 338 P CA 0.792 63.247 63.100 -1.075 0.000 0.763 338 P CB 0.544 31.697 31.700 -0.912 0.000 0.835 339 R N 0.324 120.671 120.500 -0.255 0.000 2.686 339 R HA 0.459 4.803 4.340 0.007 0.000 0.283 339 R C -2.643 173.609 176.300 -0.080 0.000 0.978 339 R CA -2.260 53.761 56.100 -0.132 0.000 0.897 339 R CB 2.111 32.349 30.300 -0.104 0.000 1.192 339 R HN 0.018 nan 8.270 nan 0.000 0.457 340 P HA 0.127 nan 4.420 nan 0.000 0.278 340 P C -0.175 177.111 177.300 -0.024 0.000 1.258 340 P CA -0.236 62.848 63.100 -0.027 0.000 0.811 340 P CB 0.679 32.368 31.700 -0.018 0.000 1.063 341 T N -0.760 113.785 114.554 -0.016 0.000 2.788 341 T HA 0.211 4.565 4.350 0.007 0.000 0.287 341 T C 1.514 176.205 174.700 -0.015 0.000 1.007 341 T CA -0.670 61.422 62.100 -0.015 0.000 1.005 341 T CB 0.475 69.337 68.868 -0.010 0.000 1.012 341 T HN 0.227 nan 8.240 nan 0.000 0.530 342 R N 0.762 121.252 120.500 -0.016 0.000 2.115 342 R HA 0.041 4.385 4.340 0.007 0.000 0.230 342 R C 2.624 178.913 176.300 -0.017 0.000 1.111 342 R CA 1.343 57.433 56.100 -0.017 0.000 0.976 342 R CB -1.719 28.570 30.300 -0.018 0.000 0.870 342 R HN 0.838 nan 8.270 nan 0.000 0.445 343 A N 1.477 124.287 122.820 -0.017 0.000 1.969 343 A HA -0.152 4.172 4.320 0.007 0.000 0.218 343 A C 1.973 179.548 177.584 -0.014 0.000 1.169 343 A CA 1.250 53.276 52.037 -0.019 0.000 0.635 343 A CB -0.212 18.777 19.000 -0.019 0.000 0.810 343 A HN 0.369 nan 8.150 nan 0.000 0.445 344 E N -0.626 119.568 120.200 -0.010 0.000 2.072 344 E HA -0.041 4.313 4.350 0.007 0.000 0.190 344 E C 2.171 178.767 176.600 -0.006 0.000 0.982 344 E CA 0.639 57.035 56.400 -0.006 0.000 0.803 344 E CB -0.353 29.345 29.700 -0.003 0.000 0.755 344 E HN 0.576 nan 8.360 nan 0.000 0.453 345 G N 1.031 109.826 108.800 -0.008 0.000 2.418 345 G HA2 -0.336 3.628 3.960 0.007 0.000 0.217 345 G HA3 -0.336 3.628 3.960 0.007 0.000 0.217 345 G C 1.658 176.555 174.900 -0.006 0.000 1.158 345 G CA 1.094 46.190 45.100 -0.007 0.000 0.771 345 G HN 0.334 nan 8.290 nan 0.000 0.545 346 S N 0.582 116.276 115.700 -0.010 0.000 2.368 346 S HA -0.189 4.285 4.470 0.007 0.000 0.225 346 S C 2.044 176.640 174.600 -0.007 0.000 1.030 346 S CA 2.095 60.289 58.200 -0.010 0.000 0.999 346 S CB -0.468 62.721 63.200 -0.018 0.000 0.844 346 S HN 0.395 nan 8.310 nan 0.000 0.459 347 D N 0.338 120.733 120.400 -0.008 0.000 2.097 347 D HA -0.089 4.556 4.640 0.007 0.000 0.195 347 D C 1.909 178.209 176.300 0.000 0.000 0.989 347 D CA 1.559 55.556 54.000 -0.005 0.000 0.827 347 D CB -0.342 40.454 40.800 -0.005 0.000 0.966 347 D HN 0.317 nan 8.370 nan 0.000 0.456 348 V N 0.772 120.686 119.914 0.001 0.000 2.295 348 V HA -0.228 3.896 4.120 0.007 0.000 0.246 348 V C 2.592 178.691 176.094 0.008 0.000 1.049 348 V CA 1.855 64.157 62.300 0.003 0.000 1.024 348 V CB -1.033 30.793 31.823 0.004 0.000 0.648 348 V HN 0.359 nan 8.190 nan 0.000 0.447 349 A N 0.279 123.104 122.820 0.010 0.000 1.877 349 A HA -0.235 4.089 4.320 0.007 0.000 0.216 349 A C 2.077 179.675 177.584 0.023 0.000 1.186 349 A CA 2.031 54.078 52.037 0.017 0.000 0.620 349 A CB -0.678 18.331 19.000 0.015 0.000 0.822 349 A HN 0.598 nan 8.150 nan 0.000 0.443 350 N N 0.147 118.858 118.700 0.018 0.000 2.381 350 N HA -0.057 4.687 4.740 0.007 0.000 0.182 350 N C 1.832 177.355 175.510 0.022 0.000 1.025 350 N CA 1.168 54.233 53.050 0.025 0.000 0.888 350 N CB -0.312 38.186 38.487 0.018 0.000 0.965 350 N HN 0.499 nan 8.380 nan 0.000 0.438 351 A N 0.688 123.516 122.820 0.013 0.000 1.930 351 A HA -0.049 4.275 4.320 0.007 0.000 0.217 351 A C 2.486 180.074 177.584 0.007 0.000 1.175 351 A CA 1.007 53.047 52.037 0.005 0.000 0.627 351 A CB -0.549 18.448 19.000 -0.005 0.000 0.815 351 A HN 0.083 nan 8.150 nan 0.000 0.443 352 V N 0.086 120.009 119.914 0.015 0.000 2.307 352 V HA -0.216 3.908 4.120 0.007 0.000 0.245 352 V C 2.542 178.653 176.094 0.029 0.000 1.045 352 V CA 1.795 64.108 62.300 0.023 0.000 1.024 352 V CB -0.745 31.097 31.823 0.031 0.000 0.651 352 V HN 0.559 nan 8.190 nan 0.000 0.449 353 L N -0.172 121.074 121.223 0.038 0.000 2.083 353 L HA -0.199 4.145 4.340 0.007 0.000 0.209 353 L C 2.358 179.247 176.870 0.033 0.000 1.083 353 L CA 1.493 56.363 54.840 0.050 0.000 0.752 353 L CB -0.770 41.335 42.059 0.078 0.000 0.899 353 L HN 0.335 nan 8.230 nan 0.000 0.433 354 D N 0.101 120.514 120.400 0.022 0.000 2.149 354 D HA -0.120 4.524 4.640 0.007 0.000 0.198 354 D C 1.637 177.935 176.300 -0.004 0.000 0.990 354 D CA 1.636 55.639 54.000 0.005 0.000 0.839 354 D CB -0.043 40.756 40.800 -0.001 0.000 0.948 354 D HN 0.463 nan 8.370 nan 0.000 0.460 355 G N -0.828 107.973 108.800 0.002 0.000 2.151 355 G HA2 -0.023 3.941 3.960 0.007 0.000 0.140 355 G HA3 -0.023 3.941 3.960 0.007 0.000 0.140 355 G C 0.289 175.186 174.900 -0.006 0.000 1.020 355 G CA 0.085 45.187 45.100 0.003 0.000 0.688 355 G HN 0.543 nan 8.290 nan 0.000 0.500 356 A N 0.318 123.130 122.820 -0.013 0.000 2.511 356 A HA 0.503 4.827 4.320 0.007 0.000 0.242 356 A C 1.233 178.803 177.584 -0.024 0.000 1.069 356 A CA 0.891 52.911 52.037 -0.029 0.000 0.763 356 A CB 0.278 19.258 19.000 -0.032 0.000 1.001 356 A HN 0.267 nan 8.150 nan 0.000 0.498 357 D N 0.631 121.002 120.400 -0.048 0.000 2.149 357 D HA -0.017 4.628 4.640 0.007 0.000 0.201 357 D C 0.147 176.429 176.300 -0.030 0.000 0.972 357 D CA 1.304 55.278 54.000 -0.044 0.000 0.835 357 D CB 0.139 40.869 40.800 -0.116 0.000 0.966 357 D HN 0.547 nan 8.370 nan 0.000 0.476 358 C N 0.521 119.790 119.300 -0.051 0.000 2.802 358 C HA 0.614 5.078 4.460 0.007 0.000 0.307 358 C C -0.076 174.886 174.990 -0.046 0.000 1.222 358 C CA -1.041 57.953 59.018 -0.040 0.000 1.580 358 C CB 1.913 29.622 27.740 -0.052 0.000 2.119 358 C HN 0.168 nan 8.230 nan 0.000 0.479 359 I N 0.245 120.796 120.570 -0.031 0.000 2.797 359 I HA 0.823 4.997 4.170 0.007 0.000 0.307 359 I C -0.766 175.335 176.117 -0.027 0.000 1.033 359 I CA -0.790 60.492 61.300 -0.030 0.000 1.071 359 I CB 1.746 39.737 38.000 -0.014 0.000 1.255 359 I HN 0.698 nan 8.210 nan 0.000 0.445 360 M N 4.230 123.815 119.600 -0.025 0.000 2.619 360 M HA 0.641 5.125 4.480 0.007 0.000 0.297 360 M C -2.120 174.184 176.300 0.007 0.000 1.229 360 M CA -0.715 54.580 55.300 -0.009 0.000 0.860 360 M CB 2.802 35.384 32.600 -0.030 0.000 1.741 360 M HN 0.639 nan 8.290 nan 0.000 0.462 361 L N 1.599 122.838 121.223 0.026 0.000 2.386 361 L HA 0.555 4.899 4.340 0.007 0.000 0.271 361 L C -0.335 176.566 176.870 0.052 0.000 0.993 361 L CA -0.282 54.579 54.840 0.035 0.000 0.819 361 L CB 2.219 44.300 42.059 0.037 0.000 1.294 361 L HN 0.808 nan 8.230 nan 0.000 0.414 362 S N 0.853 116.584 115.700 0.052 0.000 3.128 362 S HA 0.170 4.644 4.470 0.007 0.000 0.171 362 S C 1.563 176.203 174.600 0.066 0.000 0.707 362 S CA 0.437 58.677 58.200 0.067 0.000 0.851 362 S CB -0.155 63.083 63.200 0.063 0.000 0.872 362 S HN 0.864 nan 8.310 nan 0.000 0.724 363 G N 1.455 110.290 108.800 0.059 0.000 2.442 363 G HA2 -0.211 3.753 3.960 0.007 0.000 0.219 363 G HA3 -0.211 3.753 3.960 0.007 0.000 0.219 363 G C 1.030 175.960 174.900 0.050 0.000 1.141 363 G CA 1.285 46.416 45.100 0.052 0.000 0.763 363 G HN 0.533 nan 8.290 nan 0.000 0.554 364 E N 0.074 120.306 120.200 0.052 0.000 2.130 364 E HA -0.124 4.230 4.350 0.007 0.000 0.196 364 E C 2.723 179.358 176.600 0.059 0.000 0.998 364 E CA 1.917 58.352 56.400 0.059 0.000 0.806 364 E CB -0.255 29.478 29.700 0.056 0.000 0.738 364 E HN 0.639 nan 8.360 nan 0.000 0.459 365 T N -3.073 111.515 114.554 0.056 0.000 3.000 365 T HA 0.374 4.728 4.350 0.007 0.000 0.248 365 T C 1.970 176.702 174.700 0.054 0.000 1.034 365 T CA 0.225 62.357 62.100 0.054 0.000 1.060 365 T CB 0.093 68.993 68.868 0.053 0.000 0.983 365 T HN 0.143 nan 8.240 nan 0.000 0.482 366 A N 2.907 125.764 122.820 0.062 0.000 1.929 366 A HA 0.108 4.432 4.320 0.007 0.000 0.216 366 A C 2.006 179.619 177.584 0.048 0.000 1.176 366 A CA 1.519 53.598 52.037 0.069 0.000 0.628 366 A CB -0.274 18.779 19.000 0.087 0.000 0.816 366 A HN 0.732 nan 8.150 nan 0.000 0.444 367 K N -2.169 118.250 120.400 0.032 0.000 2.608 367 K HA 0.323 4.647 4.320 0.007 0.000 0.209 367 K C 0.708 177.307 176.600 -0.002 0.000 1.369 367 K CA 0.297 56.591 56.287 0.011 0.000 1.029 367 K CB -0.374 32.124 32.500 -0.002 0.000 1.139 367 K HN 0.228 nan 8.250 nan 0.000 0.623 368 G N 0.606 109.411 108.800 0.009 0.000 2.651 368 G HA2 0.087 4.051 3.960 0.007 0.000 0.260 368 G HA3 0.087 4.051 3.960 0.007 0.000 0.260 368 G C -0.281 174.582 174.900 -0.062 0.000 1.216 368 G CA -0.316 44.785 45.100 0.001 0.000 0.913 368 G HN 0.125 nan 8.290 nan 0.000 0.535 369 D N -1.127 119.188 120.400 -0.141 0.000 2.349 369 D HA 0.037 4.681 4.640 0.007 0.000 0.215 369 D C -0.184 175.712 176.300 -0.673 0.000 1.016 369 D CA 0.893 54.643 54.000 -0.417 0.000 0.870 369 D CB 0.288 40.741 40.800 -0.579 0.000 0.917 369 D HN 0.363 nan 8.370 nan 0.000 0.524 370 Y N -0.180 120.130 120.300 0.015 0.000 2.555 370 Y HA 0.203 4.757 4.550 0.007 0.000 0.317 370 Y C -1.633 174.276 175.900 0.017 0.000 0.928 370 Y CA -1.817 56.292 58.100 0.015 0.000 1.116 370 Y CB 1.113 39.581 38.460 0.013 0.000 1.169 370 Y HN -0.099 nan 8.280 nan 0.000 0.627 371 P HA -0.188 nan 4.420 nan 0.000 0.215 371 P C 1.425 178.772 177.300 0.078 0.000 1.153 371 P CA 1.521 64.667 63.100 0.076 0.000 0.853 371 P CB 0.663 32.390 31.700 0.045 0.000 0.788 372 L N -0.544 120.727 121.223 0.081 0.000 2.046 372 L HA -0.159 4.185 4.340 0.007 0.000 0.208 372 L C 2.647 179.559 176.870 0.071 0.000 1.077 372 L CA 1.672 56.553 54.840 0.069 0.000 0.747 372 L CB -1.114 40.986 42.059 0.067 0.000 0.896 372 L HN -0.066 nan 8.230 nan 0.000 0.432 373 E N 0.361 120.622 120.200 0.101 0.000 2.153 373 E HA -0.170 4.185 4.350 0.007 0.000 0.194 373 E C 2.239 178.869 176.600 0.050 0.000 0.988 373 E CA 1.265 57.708 56.400 0.070 0.000 0.811 373 E CB -0.291 29.448 29.700 0.064 0.000 0.746 373 E HN 0.452 nan 8.360 nan 0.000 0.466 374 A N 0.405 123.267 122.820 0.069 0.000 1.898 374 A HA -0.134 4.190 4.320 0.007 0.000 0.216 374 A C 2.444 180.049 177.584 0.034 0.000 1.181 374 A CA 1.307 53.374 52.037 0.050 0.000 0.620 374 A CB -0.678 18.360 19.000 0.063 0.000 0.819 374 A HN 0.146 nan 8.150 nan 0.000 0.442 375 V N 0.156 120.091 119.914 0.036 0.000 2.295 375 V HA -0.295 3.829 4.120 0.007 0.000 0.246 375 V C 2.622 178.727 176.094 0.018 0.000 1.049 375 V CA 2.351 64.664 62.300 0.023 0.000 1.024 375 V CB -0.908 30.927 31.823 0.019 0.000 0.648 375 V HN 0.536 nan 8.190 nan 0.000 0.447 376 R N -0.709 119.805 120.500 0.022 0.000 2.096 376 R HA -0.187 4.157 4.340 0.007 0.000 0.235 376 R C 2.232 178.541 176.300 0.015 0.000 1.127 376 R CA 1.832 57.943 56.100 0.019 0.000 0.968 376 R CB -0.483 29.830 30.300 0.022 0.000 0.861 376 R HN 0.401 nan 8.270 nan 0.000 0.440 377 M N 1.060 120.668 119.600 0.013 0.000 2.132 377 M HA -0.148 4.337 4.480 0.007 0.000 0.263 377 M C 1.850 178.156 176.300 0.010 0.000 1.065 377 M CA 1.747 57.051 55.300 0.007 0.000 1.122 377 M CB -0.128 32.474 32.600 0.002 0.000 1.365 377 M HN 0.044 nan 8.290 nan 0.000 0.411 378 Q N -0.613 119.194 119.800 0.012 0.000 2.170 378 Q HA -0.204 4.140 4.340 0.007 0.000 0.203 378 Q C 1.886 177.894 176.000 0.013 0.000 0.976 378 Q CA 1.703 57.512 55.803 0.011 0.000 0.858 378 Q CB -0.418 28.326 28.738 0.009 0.000 0.907 378 Q HN 0.704 nan 8.270 nan 0.000 0.433 379 N N 0.713 119.422 118.700 0.015 0.000 2.058 379 N HA -0.150 4.595 4.740 0.007 0.000 0.191 379 N C 1.678 177.202 175.510 0.023 0.000 1.037 379 N CA 1.096 54.159 53.050 0.020 0.000 0.848 379 N CB -0.156 38.344 38.487 0.022 0.000 1.021 379 N HN 0.120 nan 8.380 nan 0.000 0.422 380 L N 0.113 121.348 121.223 0.019 0.000 2.017 380 L HA -0.127 4.217 4.340 0.007 0.000 0.208 380 L C 2.258 179.139 176.870 0.018 0.000 1.073 380 L CA 1.048 55.899 54.840 0.018 0.000 0.745 380 L CB -0.490 41.576 42.059 0.013 0.000 0.894 380 L HN 0.271 nan 8.230 nan 0.000 0.432 381 I N -0.214 120.365 120.570 0.015 0.000 2.252 381 I HA -0.252 3.922 4.170 0.007 0.000 0.245 381 I C 2.851 178.981 176.117 0.022 0.000 1.102 381 I CA 1.050 62.359 61.300 0.015 0.000 1.385 381 I CB -0.563 37.443 38.000 0.011 0.000 1.064 381 I HN 0.189 nan 8.210 nan 0.000 0.414 382 A N 0.998 123.832 122.820 0.023 0.000 1.883 382 A HA -0.276 4.048 4.320 0.007 0.000 0.217 382 A C 2.460 180.067 177.584 0.038 0.000 1.186 382 A CA 2.054 54.109 52.037 0.030 0.000 0.624 382 A CB -0.733 18.284 19.000 0.028 0.000 0.822 382 A HN 0.351 nan 8.150 nan 0.000 0.444 383 R N -0.610 119.911 120.500 0.036 0.000 2.096 383 R HA -0.139 4.205 4.340 0.007 0.000 0.235 383 R C 2.001 178.328 176.300 0.044 0.000 1.127 383 R CA 1.542 57.666 56.100 0.039 0.000 0.968 383 R CB -0.166 30.155 30.300 0.034 0.000 0.861 383 R HN 0.536 nan 8.270 nan 0.000 0.440 384 E N 0.087 120.309 120.200 0.037 0.000 2.072 384 E HA -0.154 4.200 4.350 0.007 0.000 0.191 384 E C 1.862 178.491 176.600 0.049 0.000 0.985 384 E CA 1.283 57.706 56.400 0.038 0.000 0.801 384 E CB -0.165 29.549 29.700 0.024 0.000 0.750 384 E HN 0.456 nan 8.360 nan 0.000 0.452 385 A N 1.351 124.200 122.820 0.048 0.000 1.930 385 A HA -0.179 4.145 4.320 0.007 0.000 0.217 385 A C 1.989 179.621 177.584 0.079 0.000 1.175 385 A CA 1.306 53.377 52.037 0.057 0.000 0.627 385 A CB -0.381 18.646 19.000 0.046 0.000 0.815 385 A HN 0.185 nan 8.150 nan 0.000 0.443 386 E N -0.056 120.194 120.200 0.084 0.000 2.110 386 E HA -0.110 4.244 4.350 0.007 0.000 0.193 386 E C 2.170 178.880 176.600 0.183 0.000 0.988 386 E CA 1.026 57.497 56.400 0.118 0.000 0.804 386 E CB -0.272 29.493 29.700 0.107 0.000 0.745 386 E HN 0.624 nan 8.360 nan 0.000 0.458 387 A N 1.076 123.989 122.820 0.155 0.000 2.014 387 A HA 0.045 4.369 4.320 0.007 0.000 0.218 387 A C 2.240 179.950 177.584 0.211 0.000 1.163 387 A CA 1.248 53.399 52.037 0.190 0.000 0.652 387 A CB -0.271 18.801 19.000 0.120 0.000 0.808 387 A HN 0.262 nan 8.150 nan 0.000 0.449 388 A N -0.597 122.317 122.820 0.157 0.000 2.208 388 A HA 0.341 4.665 4.320 0.007 0.000 0.209 388 A C 0.871 178.619 177.584 0.273 0.000 1.161 388 A CA -0.193 51.944 52.037 0.167 0.000 0.782 388 A CB -0.427 18.623 19.000 0.085 0.000 0.816 388 A HN 0.461 nan 8.150 nan 0.000 0.477 389 I N -0.436 120.218 120.570 0.140 0.000 2.754 389 I HA -0.084 4.090 4.170 0.007 0.000 0.285 389 I C 0.342 176.433 176.117 -0.043 0.000 1.166 389 I CA -0.022 61.262 61.300 -0.028 0.000 1.417 389 I CB 0.406 38.193 38.000 -0.356 0.000 1.382 389 I HN 0.334 nan 8.210 nan 0.000 0.588 390 Y N 6.686 126.822 120.300 -0.272 0.000 2.724 390 Y HA 0.146 4.692 4.550 -0.008 0.000 0.332 390 Y C 1.413 177.173 175.900 -0.233 0.000 1.276 390 Y CA -0.607 57.206 58.100 -0.477 0.000 1.597 390 Y CB -0.686 37.498 38.460 -0.461 0.000 1.584 390 Y HN 0.488 nan 8.280 nan 0.000 0.478 391 H N 2.097 121.128 119.070 -0.066 0.000 2.422 391 H HA -0.191 4.367 4.556 0.005 0.000 0.298 391 H C 1.971 177.085 175.328 -0.357 0.000 1.098 391 H CA 1.566 57.533 56.048 -0.135 0.000 1.315 391 H CB 0.144 29.861 29.762 -0.074 0.000 1.382 391 H HN 0.524 nan 8.280 nan 0.000 0.523 392 L N 1.337 122.305 121.223 -0.425 0.000 2.013 392 L HA -0.226 4.118 4.340 0.007 0.000 0.212 392 L C 2.636 179.210 176.870 -0.493 0.000 1.073 392 L CA 1.868 56.410 54.840 -0.497 0.000 0.753 392 L CB -0.687 41.043 42.059 -0.549 0.000 0.890 392 L HN 0.206 nan 8.230 nan 0.000 0.432 393 Q N -1.604 117.726 119.800 -0.783 0.000 2.096 393 Q HA -0.169 4.175 4.340 0.007 0.000 0.197 393 Q C 2.212 178.095 176.000 -0.194 0.000 0.964 393 Q CA 1.326 56.877 55.803 -0.420 0.000 0.838 393 Q CB -0.167 28.377 28.738 -0.324 0.000 0.906 393 Q HN 0.468 nan 8.270 nan 0.000 0.444 394 L N 0.306 121.439 121.223 -0.150 0.000 1.989 394 L HA -0.133 4.211 4.340 0.007 0.000 0.211 394 L C 2.038 178.963 176.870 0.093 0.000 1.071 394 L CA 1.869 56.701 54.840 -0.013 0.000 0.749 394 L CB -0.899 41.170 42.059 0.015 0.000 0.890 394 L HN 0.408 nan 8.230 nan 0.000 0.431 395 F N -0.160 119.765 119.950 -0.041 0.000 2.126 395 F HA -0.241 4.291 4.527 0.009 0.000 0.299 395 F C 2.521 178.328 175.800 0.012 0.000 1.096 395 F CA 1.626 59.649 58.000 0.039 0.000 1.255 395 F CB -0.039 38.928 39.000 -0.054 0.000 0.997 395 F HN 0.176 nan 8.300 nan 0.000 0.479 396 E N 0.881 120.981 120.200 -0.166 0.000 2.058 396 E HA -0.240 4.114 4.350 0.007 0.000 0.194 396 E C 2.042 178.534 176.600 -0.179 0.000 0.997 396 E CA 1.868 58.122 56.400 -0.243 0.000 0.801 396 E CB -0.285 29.320 29.700 -0.158 0.000 0.746 396 E HN 0.618 nan 8.360 nan 0.000 0.450 397 E N 0.098 120.235 120.200 -0.106 0.000 2.152 397 E HA -0.104 4.250 4.350 0.007 0.000 0.192 397 E C 2.384 178.958 176.600 -0.043 0.000 0.983 397 E CA 0.410 56.769 56.400 -0.069 0.000 0.818 397 E CB -0.030 29.638 29.700 -0.053 0.000 0.758 397 E HN 0.227 nan 8.360 nan 0.000 0.467 398 L N 0.538 121.753 121.223 -0.014 0.000 2.056 398 L HA -0.166 4.179 4.340 0.007 0.000 0.207 398 L C 2.599 179.512 176.870 0.071 0.000 1.078 398 L CA 1.171 56.041 54.840 0.049 0.000 0.749 398 L CB -0.287 41.867 42.059 0.158 0.000 0.901 398 L HN 0.043 nan 8.230 nan 0.000 0.433 399 R N -0.376 120.100 120.500 -0.039 0.000 2.070 399 R HA -0.130 4.214 4.340 0.007 0.000 0.233 399 R C 2.482 178.759 176.300 -0.037 0.000 1.137 399 R CA 1.330 57.392 56.100 -0.062 0.000 0.945 399 R CB -0.298 29.791 30.300 -0.351 0.000 0.845 399 R HN 0.277 nan 8.270 nan 0.000 0.430 400 R N 0.554 121.008 120.500 -0.077 0.000 2.083 400 R HA -0.122 4.222 4.340 0.007 0.000 0.237 400 R C 2.214 178.503 176.300 -0.019 0.000 1.137 400 R CA 1.330 57.401 56.100 -0.050 0.000 0.951 400 R CB -0.373 29.892 30.300 -0.058 0.000 0.851 400 R HN 0.252 nan 8.270 nan 0.000 0.434 401 L N 0.614 121.830 121.223 -0.012 0.000 2.552 401 L HA 0.092 4.437 4.340 0.007 0.000 0.227 401 L C 0.942 177.820 176.870 0.014 0.000 1.146 401 L CA -0.418 54.421 54.840 -0.002 0.000 0.858 401 L CB -0.229 41.825 42.059 -0.008 0.000 0.969 401 L HN 0.100 nan 8.230 nan 0.000 0.451 402 A N 0.681 123.523 122.820 0.038 0.000 2.462 402 A HA 0.378 4.702 4.320 0.007 0.000 0.243 402 A C -2.010 175.603 177.584 0.050 0.000 1.076 402 A CA -0.948 51.127 52.037 0.063 0.000 0.773 402 A CB -0.383 18.717 19.000 0.166 0.000 1.010 402 A HN -0.011 nan 8.150 nan 0.000 0.493 403 P HA 0.216 nan 4.420 nan 0.000 0.271 403 P C -0.553 176.772 177.300 0.042 0.000 1.233 403 P CA -0.061 63.061 63.100 0.035 0.000 0.789 403 P CB 0.341 32.060 31.700 0.032 0.000 0.951 404 I N 0.619 121.207 120.570 0.030 0.000 2.441 404 I HA 0.341 4.515 4.170 0.007 0.000 0.287 404 I C 0.783 176.919 176.117 0.031 0.000 1.049 404 I CA 0.382 61.699 61.300 0.028 0.000 1.381 404 I CB 0.846 38.856 38.000 0.017 0.000 1.409 404 I HN 0.276 nan 8.210 nan 0.000 0.523 405 T N 2.614 117.189 114.554 0.036 0.000 2.853 405 T HA 0.304 4.658 4.350 0.007 0.000 0.311 405 T C -0.004 174.716 174.700 0.033 0.000 1.307 405 T CA -0.497 61.625 62.100 0.036 0.000 1.019 405 T CB 1.510 70.407 68.868 0.048 0.000 1.264 405 T HN 0.624 nan 8.240 nan 0.000 0.497 406 S N 1.366 117.084 115.700 0.030 0.000 2.664 406 S HA 0.274 4.748 4.470 0.007 0.000 0.245 406 S C -0.163 174.457 174.600 0.032 0.000 1.019 406 S CA -0.520 57.696 58.200 0.026 0.000 0.996 406 S CB 0.023 63.235 63.200 0.020 0.000 0.878 406 S HN 0.684 nan 8.310 nan 0.000 0.493 407 D N 2.794 123.218 120.400 0.040 0.000 2.339 407 D HA 0.297 4.941 4.640 0.007 0.000 0.256 407 D C -1.563 174.769 176.300 0.053 0.000 1.214 407 D CA -1.971 52.056 54.000 0.044 0.000 0.877 407 D CB 1.517 42.343 40.800 0.045 0.000 1.111 407 D HN 0.013 nan 8.370 nan 0.000 0.478 408 P HA -0.173 nan 4.420 nan 0.000 0.215 408 P C 1.309 178.656 177.300 0.079 0.000 1.157 408 P CA 2.102 65.244 63.100 0.069 0.000 0.874 408 P CB 0.001 31.756 31.700 0.092 0.000 0.790 409 T N -2.476 112.128 114.554 0.083 0.000 2.788 409 T HA -0.201 4.153 4.350 0.007 0.000 0.268 409 T C 1.815 176.567 174.700 0.088 0.000 1.044 409 T CA 1.504 63.653 62.100 0.083 0.000 1.139 409 T CB -0.889 68.013 68.868 0.056 0.000 0.867 409 T HN 0.074 nan 8.240 nan 0.000 0.454 410 E N 1.924 122.179 120.200 0.092 0.000 2.072 410 E HA 0.107 4.461 4.350 0.007 0.000 0.191 410 E C 2.318 178.978 176.600 0.100 0.000 0.985 410 E CA 1.190 57.669 56.400 0.131 0.000 0.801 410 E CB -0.762 29.015 29.700 0.130 0.000 0.750 410 E HN 0.612 nan 8.360 nan 0.000 0.452 411 A N -0.554 122.304 122.820 0.063 0.000 1.929 411 A HA -0.110 4.214 4.320 0.007 0.000 0.216 411 A C 2.364 179.962 177.584 0.023 0.000 1.176 411 A CA 1.818 53.872 52.037 0.028 0.000 0.628 411 A CB -0.803 18.212 19.000 0.026 0.000 0.816 411 A HN 0.329 nan 8.150 nan 0.000 0.444 412 T N 0.258 114.840 114.554 0.047 0.000 2.821 412 T HA 0.038 4.392 4.350 0.007 0.000 0.267 412 T C 2.217 176.942 174.700 0.042 0.000 1.046 412 T CA 1.353 63.481 62.100 0.047 0.000 1.139 412 T CB -0.353 68.558 68.868 0.070 0.000 0.871 412 T HN 0.564 nan 8.240 nan 0.000 0.454 413 A N 1.117 123.976 122.820 0.066 0.000 1.902 413 A HA -0.034 4.290 4.320 0.007 0.000 0.217 413 A C 2.559 180.159 177.584 0.026 0.000 1.181 413 A CA 1.319 53.410 52.037 0.090 0.000 0.623 413 A CB -0.948 18.165 19.000 0.189 0.000 0.818 413 A HN 0.360 nan 8.150 nan 0.000 0.443 414 V N -0.059 119.795 119.914 -0.100 0.000 2.427 414 V HA -0.142 3.982 4.120 0.007 0.000 0.248 414 V C 2.783 178.843 176.094 -0.056 0.000 1.051 414 V CA 1.810 63.938 62.300 -0.287 0.000 1.048 414 V CB -1.501 30.054 31.823 -0.447 0.000 0.666 414 V HN 0.595 nan 8.190 nan 0.000 0.456 415 G N -0.306 108.478 108.800 -0.026 0.000 2.422 415 G HA2 -0.160 3.804 3.960 0.007 0.000 0.218 415 G HA3 -0.160 3.804 3.960 0.007 0.000 0.218 415 G C 1.740 176.637 174.900 -0.005 0.000 1.146 415 G CA 1.006 46.109 45.100 0.005 0.000 0.769 415 G HN 0.598 nan 8.290 nan 0.000 0.547 416 A N 0.115 122.926 122.820 -0.015 0.000 1.898 416 A HA 0.132 4.456 4.320 0.007 0.000 0.216 416 A C 2.585 180.112 177.584 -0.096 0.000 1.181 416 A CA 1.675 53.689 52.037 -0.038 0.000 0.620 416 A CB -0.546 18.443 19.000 -0.018 0.000 0.819 416 A HN 0.228 nan 8.150 nan 0.000 0.442 417 V N 0.132 119.984 119.914 -0.103 0.000 2.358 417 V HA -0.229 3.895 4.120 0.007 0.000 0.246 417 V C 2.610 178.512 176.094 -0.320 0.000 1.047 417 V CA 2.390 64.535 62.300 -0.258 0.000 1.035 417 V CB -0.681 31.050 31.823 -0.152 0.000 0.658 417 V HN 0.732 nan 8.190 nan 0.000 0.452 418 E N 1.131 121.273 120.200 -0.096 0.000 2.058 418 E HA -0.224 4.130 4.350 0.007 0.000 0.194 418 E C 2.092 178.697 176.600 0.009 0.000 0.997 418 E CA 1.944 58.371 56.400 0.046 0.000 0.801 418 E CB -0.537 29.278 29.700 0.192 0.000 0.746 418 E HN 0.508 nan 8.360 nan 0.000 0.450 419 A N 0.199 122.999 122.820 -0.034 0.000 1.933 419 A HA -0.166 4.158 4.320 0.007 0.000 0.218 419 A C 2.389 179.917 177.584 -0.093 0.000 1.175 419 A CA 2.163 54.175 52.037 -0.042 0.000 0.628 419 A CB -0.966 18.009 19.000 -0.041 0.000 0.814 419 A HN 0.448 nan 8.150 nan 0.000 0.444 420 S N -0.980 114.603 115.700 -0.196 0.000 2.402 420 S HA -0.112 4.362 4.470 0.007 0.000 0.229 420 S C 1.772 176.197 174.600 -0.292 0.000 1.021 420 S CA 1.305 59.335 58.200 -0.282 0.000 0.974 420 S CB -0.815 62.135 63.200 -0.418 0.000 0.800 420 S HN 0.469 nan 8.310 nan 0.000 0.484 421 F N 1.978 121.816 119.950 -0.186 0.000 2.163 421 F HA 0.141 4.680 4.527 0.021 0.000 0.297 421 F C 2.649 178.388 175.800 -0.101 0.000 1.094 421 F CA 1.021 58.916 58.000 -0.174 0.000 1.290 421 F CB -0.216 38.644 39.000 -0.235 0.000 1.017 421 F HN 0.184 nan 8.300 nan 0.000 0.483 422 K N 0.973 121.432 120.400 0.098 0.000 2.063 422 K HA -0.196 4.128 4.320 0.007 0.000 0.208 422 K C 1.674 178.288 176.600 0.023 0.000 1.048 422 K CA 1.972 58.292 56.287 0.055 0.000 0.928 422 K CB -0.668 31.854 32.500 0.037 0.000 0.713 422 K HN 0.428 nan 8.250 nan 0.000 0.442 423 C N -2.127 117.169 119.300 -0.006 0.000 2.974 423 C HA 0.447 4.911 4.460 0.007 0.000 0.282 423 C C 0.434 175.408 174.990 -0.026 0.000 1.292 423 C CA -0.838 58.169 59.018 -0.019 0.000 1.710 423 C CB -1.904 25.815 27.740 -0.036 0.000 2.036 423 C HN 0.444 nan 8.230 nan 0.000 0.629 424 C N 3.734 123.020 119.300 -0.023 0.000 3.899 424 C HA -0.111 4.353 4.460 0.007 0.000 0.297 424 C C 1.189 176.146 174.990 -0.055 0.000 1.371 424 C CA 1.001 60.001 59.018 -0.030 0.000 2.088 424 C CB -3.472 24.268 27.740 0.000 0.000 1.346 424 C HN 0.997 nan 8.230 nan 0.000 0.658 425 S N 0.178 115.823 115.700 -0.092 0.000 2.579 425 S HA 0.439 4.914 4.470 0.007 0.000 0.275 425 S C 1.351 175.912 174.600 -0.065 0.000 1.345 425 S CA 0.238 58.382 58.200 -0.094 0.000 1.031 425 S CB 1.498 64.625 63.200 -0.122 0.000 0.892 425 S HN 1.063 nan 8.310 nan 0.000 0.529 426 G N 0.282 109.066 108.800 -0.026 0.000 2.712 426 G HA2 0.481 4.446 3.960 0.007 0.000 0.212 426 G HA3 0.481 4.446 3.960 0.007 0.000 0.212 426 G C 0.310 175.309 174.900 0.165 0.000 1.142 426 G CA 0.270 45.439 45.100 0.114 0.000 0.789 426 G HN 1.412 nan 8.290 nan 0.000 0.535 427 A N -0.927 121.923 122.820 0.050 0.000 2.567 427 A HA 0.615 4.939 4.320 0.007 0.000 0.291 427 A C -1.801 175.771 177.584 -0.019 0.000 1.048 427 A CA -0.689 51.387 52.037 0.065 0.000 0.661 427 A CB 0.423 19.611 19.000 0.313 0.000 1.288 427 A HN 0.142 nan 8.150 nan 0.000 0.424 428 I N 1.639 122.203 120.570 -0.010 0.000 2.420 428 I HA 0.352 4.527 4.170 0.007 0.000 0.282 428 I C -0.782 175.350 176.117 0.025 0.000 1.019 428 I CA -0.240 61.046 61.300 -0.024 0.000 1.130 428 I CB 1.285 39.257 38.000 -0.047 0.000 1.262 428 I HN 0.486 nan 8.210 nan 0.000 0.454 429 I N 6.942 127.528 120.570 0.027 0.000 2.371 429 I HA 0.312 4.486 4.170 0.007 0.000 0.290 429 I C -0.436 175.705 176.117 0.041 0.000 1.028 429 I CA -0.521 60.810 61.300 0.052 0.000 1.345 429 I CB 1.365 39.392 38.000 0.046 0.000 1.407 429 I HN 0.192 nan 8.210 nan 0.000 0.501 430 V N 7.501 127.447 119.914 0.052 0.000 2.525 430 V HA 0.303 4.427 4.120 0.007 0.000 0.299 430 V C -0.307 175.817 176.094 0.050 0.000 1.034 430 V CA -0.677 61.649 62.300 0.044 0.000 0.863 430 V CB 1.749 33.592 31.823 0.033 0.000 0.999 430 V HN 0.364 nan 8.190 nan 0.000 0.423 431 L N 4.142 125.395 121.223 0.050 0.000 2.319 431 L HA 0.676 5.020 4.340 0.007 0.000 0.280 431 L C 0.418 177.317 176.870 0.049 0.000 1.099 431 L CA 0.942 55.817 54.840 0.058 0.000 0.828 431 L CB 1.332 43.425 42.059 0.056 0.000 1.150 431 L HN 0.826 nan 8.230 nan 0.000 0.442 432 T N 2.371 116.946 114.554 0.036 0.000 2.993 432 T HA 0.385 4.739 4.350 0.007 0.000 0.312 432 T C 0.618 175.320 174.700 0.003 0.000 1.115 432 T CA -0.588 61.513 62.100 0.001 0.000 1.027 432 T CB 1.004 69.838 68.868 -0.058 0.000 1.116 432 T HN 0.665 nan 8.240 nan 0.000 0.464 433 K N 1.351 121.749 120.400 -0.003 0.000 2.078 433 K HA 0.072 4.396 4.320 0.007 0.000 0.203 433 K C 2.206 178.791 176.600 -0.026 0.000 1.043 433 K CA 1.129 57.417 56.287 0.001 0.000 0.960 433 K CB -0.030 32.476 32.500 0.011 0.000 0.761 433 K HN 0.615 nan 8.250 nan 0.000 0.448 434 S N -0.744 114.921 115.700 -0.059 0.000 2.528 434 S HA 0.151 4.625 4.470 0.007 0.000 0.219 434 S C 1.497 176.004 174.600 -0.155 0.000 0.985 434 S CA 0.549 58.703 58.200 -0.077 0.000 0.914 434 S CB 0.551 63.705 63.200 -0.077 0.000 0.776 434 S HN 0.494 nan 8.310 nan 0.000 0.526 435 G N 1.864 110.522 108.800 -0.236 0.000 2.258 435 G HA2 -0.308 3.656 3.960 0.007 0.000 0.233 435 G HA3 -0.308 3.656 3.960 0.007 0.000 0.233 435 G C 1.078 175.385 174.900 -0.988 0.000 1.006 435 G CA 0.257 45.076 45.100 -0.469 0.000 0.620 435 G HN 0.458 nan 8.290 nan 0.000 0.511 436 R N 0.896 120.980 120.500 -0.692 0.000 2.112 436 R HA -0.109 4.235 4.340 0.007 0.000 0.242 436 R C 2.834 178.944 176.300 -0.317 0.000 1.137 436 R CA 2.120 57.908 56.100 -0.521 0.000 0.944 436 R CB -0.600 29.574 30.300 -0.210 0.000 0.857 436 R HN 0.455 nan 8.270 nan 0.000 0.435 437 S N 0.500 116.080 115.700 -0.200 0.000 2.365 437 S HA -0.219 4.255 4.470 0.007 0.000 0.225 437 S C 2.065 176.620 174.600 -0.075 0.000 1.039 437 S CA 1.478 59.627 58.200 -0.085 0.000 1.033 437 S CB -0.291 62.886 63.200 -0.037 0.000 0.887 437 S HN 0.539 nan 8.310 nan 0.000 0.447 438 A N 1.514 124.254 122.820 -0.133 0.000 1.930 438 A HA -0.140 4.185 4.320 0.007 0.000 0.217 438 A C 1.800 179.369 177.584 -0.025 0.000 1.175 438 A CA 1.486 53.488 52.037 -0.058 0.000 0.627 438 A CB -0.816 18.157 19.000 -0.046 0.000 0.815 438 A HN 0.508 nan 8.150 nan 0.000 0.443 439 H N 0.008 118.909 119.070 -0.281 0.000 2.352 439 H HA -0.131 4.428 4.556 0.006 0.000 0.299 439 H C 2.131 177.385 175.328 -0.124 0.000 1.097 439 H CA 1.741 57.525 56.048 -0.440 0.000 1.311 439 H CB -0.629 28.785 29.762 -0.579 0.000 1.377 439 H HN 0.666 nan 8.280 nan 0.000 0.504 440 Q N -0.056 119.786 119.800 0.071 0.000 2.124 440 Q HA -0.090 4.254 4.340 0.007 0.000 0.202 440 Q C 2.461 178.572 176.000 0.185 0.000 0.977 440 Q CA 1.373 57.244 55.803 0.114 0.000 0.850 440 Q CB 0.037 28.843 28.738 0.114 0.000 0.901 440 Q HN 0.233 nan 8.270 nan 0.000 0.429 441 V N 0.752 120.758 119.914 0.154 0.000 2.283 441 V HA -0.238 3.887 4.120 0.007 0.000 0.243 441 V C 2.268 178.478 176.094 0.193 0.000 1.039 441 V CA 1.739 64.152 62.300 0.190 0.000 1.016 441 V CB -0.990 30.894 31.823 0.102 0.000 0.650 441 V HN 0.392 nan 8.190 nan 0.000 0.449 442 A N 1.276 124.180 122.820 0.140 0.000 1.986 442 A HA -0.280 4.045 4.320 0.007 0.000 0.220 442 A C 2.321 179.989 177.584 0.140 0.000 1.171 442 A CA 2.191 54.319 52.037 0.151 0.000 0.640 442 A CB -0.657 18.453 19.000 0.183 0.000 0.811 442 A HN 0.715 nan 8.150 nan 0.000 0.451 443 R N -2.181 118.365 120.500 0.077 0.000 2.193 443 R HA -0.116 4.228 4.340 0.007 0.000 0.229 443 R C 0.929 177.134 176.300 -0.158 0.000 1.110 443 R CA 1.636 57.698 56.100 -0.063 0.000 0.988 443 R CB -0.524 29.662 30.300 -0.190 0.000 0.871 443 R HN 0.485 nan 8.270 nan 0.000 0.458 444 Y N 1.051 121.468 120.300 0.195 0.000 2.461 444 Y HA 0.293 4.844 4.550 0.003 0.000 0.277 444 Y C 0.041 176.132 175.900 0.319 0.000 1.182 444 Y CA -0.422 57.854 58.100 0.293 0.000 1.276 444 Y CB 0.354 39.039 38.460 0.376 0.000 1.087 444 Y HN -0.071 nan 8.280 nan 0.000 0.519 445 R N 0.133 120.814 120.500 0.301 0.000 3.127 445 R HA -0.160 4.184 4.340 0.007 0.000 0.247 445 R C -2.852 173.626 176.300 0.298 0.000 0.896 445 R CA 0.268 56.534 56.100 0.275 0.000 0.624 445 R CB -1.953 28.513 30.300 0.277 0.000 1.154 445 R HN 0.298 nan 8.270 nan 0.000 0.474 446 P HA 0.046 nan 4.420 nan 0.000 0.272 446 P C 0.556 177.747 177.300 -0.182 0.000 1.240 446 P CA -0.267 62.675 63.100 -0.264 0.000 0.791 446 P CB 0.674 32.168 31.700 -0.343 0.000 0.978 447 R N 1.350 121.576 120.500 -0.458 0.000 2.100 447 R HA 0.111 4.455 4.340 0.007 0.000 0.220 447 R C 0.931 177.109 176.300 -0.204 0.000 1.091 447 R CA 0.593 56.503 56.100 -0.317 0.000 0.986 447 R CB -0.492 29.550 30.300 -0.431 0.000 0.888 447 R HN 0.629 nan 8.270 nan 0.000 0.444 448 A N 2.427 125.082 122.820 -0.276 0.000 2.407 448 A HA 0.299 4.623 4.320 0.007 0.000 0.248 448 A C -2.226 175.270 177.584 -0.146 0.000 1.082 448 A CA -1.320 50.603 52.037 -0.190 0.000 0.785 448 A CB -0.029 18.855 19.000 -0.194 0.000 1.020 448 A HN 0.249 nan 8.150 nan 0.000 0.489 449 P HA 0.246 nan 4.420 nan 0.000 0.272 449 P C -0.871 176.405 177.300 -0.041 0.000 1.223 449 P CA 0.169 63.184 63.100 -0.142 0.000 0.784 449 P CB 0.600 32.063 31.700 -0.394 0.000 0.923 450 I N 3.313 123.902 120.570 0.032 0.000 2.337 450 I HA 0.287 4.462 4.170 0.007 0.000 0.285 450 I C 0.620 176.822 176.117 0.141 0.000 1.041 450 I CA -0.644 60.698 61.300 0.069 0.000 1.199 450 I CB 0.405 38.447 38.000 0.070 0.000 1.370 450 I HN 0.113 nan 8.210 nan 0.000 0.470 451 I N 6.157 126.816 120.570 0.149 0.000 2.329 451 I HA 0.248 4.422 4.170 0.007 0.000 0.295 451 I C 0.743 176.947 176.117 0.146 0.000 1.109 451 I CA -0.054 61.366 61.300 0.201 0.000 1.297 451 I CB 0.655 38.760 38.000 0.176 0.000 1.433 451 I HN 0.589 nan 8.210 nan 0.000 0.509 452 A N 7.413 130.321 122.820 0.146 0.000 2.279 452 A HA 0.541 4.865 4.320 0.007 0.000 0.306 452 A C -0.174 177.477 177.584 0.111 0.000 1.300 452 A CA -0.429 51.665 52.037 0.095 0.000 0.925 452 A CB 0.298 19.332 19.000 0.057 0.000 1.152 452 A HN 0.478 nan 8.150 nan 0.000 0.544 453 V N 2.964 122.947 119.914 0.116 0.000 2.406 453 V HA 0.605 4.729 4.120 0.007 0.000 0.272 453 V C 0.644 176.816 176.094 0.130 0.000 1.043 453 V CA 0.045 62.445 62.300 0.167 0.000 0.915 453 V CB 0.939 32.882 31.823 0.198 0.000 0.988 453 V HN 0.944 nan 8.190 nan 0.000 0.466 454 T N 4.240 118.876 114.554 0.138 0.000 2.883 454 T HA 0.446 4.800 4.350 0.007 0.000 0.301 454 T C 0.448 175.194 174.700 0.076 0.000 1.158 454 T CA -0.638 61.514 62.100 0.086 0.000 1.007 454 T CB 1.886 70.787 68.868 0.057 0.000 1.186 454 T HN 0.637 nan 8.240 nan 0.000 0.499 455 R N 1.140 121.666 120.500 0.043 0.000 2.365 455 R HA 0.215 4.559 4.340 0.007 0.000 0.223 455 R C 0.302 176.611 176.300 0.016 0.000 0.899 455 R CA -0.245 55.865 56.100 0.017 0.000 1.059 455 R CB 0.250 30.552 30.300 0.004 0.000 1.086 455 R HN 0.403 nan 8.270 nan 0.000 0.522 456 N N 2.438 121.153 118.700 0.026 0.000 2.415 456 N HA 0.054 4.798 4.740 0.007 0.000 0.246 456 N C -1.716 173.815 175.510 0.035 0.000 1.078 456 N CA -1.865 51.199 53.050 0.023 0.000 0.942 456 N CB 1.524 40.022 38.487 0.019 0.000 1.140 456 N HN -0.070 nan 8.380 nan 0.000 0.501 457 P HA -0.223 nan 4.420 nan 0.000 0.216 457 P C 1.102 178.438 177.300 0.061 0.000 1.150 457 P CA 1.329 64.463 63.100 0.056 0.000 0.843 457 P CB 0.521 32.247 31.700 0.042 0.000 0.787 458 Q N 0.108 119.934 119.800 0.044 0.000 2.079 458 Q HA -0.118 4.226 4.340 0.007 0.000 0.200 458 Q C 2.305 178.336 176.000 0.051 0.000 0.974 458 Q CA 2.620 58.449 55.803 0.044 0.000 0.840 458 Q CB -0.549 28.208 28.738 0.031 0.000 0.898 458 Q HN 0.312 nan 8.270 nan 0.000 0.430 459 T N -1.976 112.605 114.554 0.044 0.000 2.833 459 T HA -0.038 4.316 4.350 0.007 0.000 0.269 459 T C 1.795 176.518 174.700 0.038 0.000 1.054 459 T CA 1.070 63.198 62.100 0.046 0.000 1.135 459 T CB -0.368 68.512 68.868 0.019 0.000 0.869 459 T HN 0.330 nan 8.240 nan 0.000 0.466 460 A N 1.683 124.523 122.820 0.033 0.000 1.930 460 A HA 0.049 4.373 4.320 0.007 0.000 0.217 460 A C 2.588 180.138 177.584 -0.057 0.000 1.175 460 A CA 1.361 53.400 52.037 0.003 0.000 0.627 460 A CB -0.606 18.435 19.000 0.068 0.000 0.815 460 A HN 0.530 nan 8.150 nan 0.000 0.443 461 R N -0.743 119.773 120.500 0.026 0.000 2.062 461 R HA -0.055 4.289 4.340 0.007 0.000 0.229 461 R C 2.379 178.732 176.300 0.089 0.000 1.128 461 R CA 1.536 57.680 56.100 0.073 0.000 0.960 461 R CB -0.234 30.122 30.300 0.093 0.000 0.855 461 R HN 0.654 nan 8.270 nan 0.000 0.432 462 Q N -0.337 119.517 119.800 0.089 0.000 2.369 462 Q HA 0.002 4.346 4.340 0.007 0.000 0.206 462 Q C 1.943 178.051 176.000 0.180 0.000 0.963 462 Q CA 0.931 56.816 55.803 0.136 0.000 0.894 462 Q CB 0.114 28.939 28.738 0.144 0.000 0.965 462 Q HN 0.328 nan 8.270 nan 0.000 0.475 463 A N 0.802 123.687 122.820 0.108 0.000 2.024 463 A HA -0.216 4.108 4.320 0.007 0.000 0.220 463 A C 1.485 179.147 177.584 0.130 0.000 1.164 463 A CA 1.192 53.306 52.037 0.129 0.000 0.643 463 A CB -0.591 18.400 19.000 -0.015 0.000 0.806 463 A HN 0.366 nan 8.150 nan 0.000 0.451 464 H N -0.351 118.786 119.070 0.111 0.000 2.518 464 H HA -0.025 4.534 4.556 0.006 0.000 0.292 464 H C 1.774 177.139 175.328 0.062 0.000 1.068 464 H CA 1.198 57.281 56.048 0.058 0.000 1.275 464 H CB -0.217 29.550 29.762 0.008 0.000 1.375 464 H HN 0.468 nan 8.280 nan 0.000 0.563 465 L N -0.188 121.140 121.223 0.176 0.000 2.275 465 L HA -0.131 4.213 4.340 0.007 0.000 0.215 465 L C 0.135 176.881 176.870 -0.207 0.000 1.119 465 L CA 0.617 55.434 54.840 -0.038 0.000 0.790 465 L CB -0.163 41.797 42.059 -0.164 0.000 0.919 465 L HN 0.113 nan 8.230 nan 0.000 0.443 466 Y N -0.455 119.832 120.300 -0.021 0.000 2.320 466 Y HA 0.361 4.914 4.550 0.006 0.000 0.334 466 Y C 0.621 176.537 175.900 0.026 0.000 1.055 466 Y CA -1.210 56.875 58.100 -0.025 0.000 1.143 466 Y CB 0.627 39.054 38.460 -0.055 0.000 1.193 466 Y HN -0.100 nan 8.280 nan 0.000 0.477 467 R N 1.430 122.012 120.500 0.136 0.000 2.538 467 R HA 0.311 4.655 4.340 0.007 0.000 0.282 467 R C 1.211 177.596 176.300 0.141 0.000 1.009 467 R CA 1.499 57.669 56.100 0.116 0.000 1.063 467 R CB -0.339 30.014 30.300 0.088 0.000 0.945 467 R HN 0.989 nan 8.270 nan 0.000 0.414 468 G N 3.857 112.731 108.800 0.123 0.000 2.253 468 G HA2 -0.292 3.672 3.960 0.007 0.000 0.251 468 G HA3 -0.292 3.672 3.960 0.007 0.000 0.251 468 G C 0.239 175.218 174.900 0.132 0.000 0.998 468 G CA 0.189 45.354 45.100 0.108 0.000 0.621 468 G HN 0.565 nan 8.290 nan 0.000 0.524 469 I N 1.027 121.690 120.570 0.156 0.000 2.379 469 I HA 0.392 4.566 4.170 0.007 0.000 0.290 469 I C -0.109 176.094 176.117 0.144 0.000 1.063 469 I CA -0.473 60.916 61.300 0.148 0.000 1.351 469 I CB 0.654 38.733 38.000 0.133 0.000 1.410 469 I HN 0.091 nan 8.210 nan 0.000 0.505 470 F N 10.129 130.114 119.950 0.057 0.000 2.303 470 F HA 0.397 4.927 4.527 0.006 0.000 0.368 470 F C -1.991 173.833 175.800 0.040 0.000 1.105 470 F CA -2.480 55.570 58.000 0.083 0.000 1.153 470 F CB 0.774 39.866 39.000 0.154 0.000 1.362 470 F HN 0.269 nan 8.300 nan 0.000 0.511 471 P HA 0.119 nan 4.420 nan 0.000 0.276 471 P C -1.132 176.187 177.300 0.033 0.000 1.235 471 P CA 0.073 63.120 63.100 -0.088 0.000 0.772 471 P CB 1.895 33.439 31.700 -0.260 0.000 0.871 472 V N 5.133 125.147 119.914 0.166 0.000 2.531 472 V HA 0.218 4.342 4.120 0.007 0.000 0.301 472 V C 0.116 176.423 176.094 0.354 0.000 1.034 472 V CA -0.820 61.641 62.300 0.269 0.000 0.865 472 V CB 1.837 33.761 31.823 0.167 0.000 0.995 472 V HN 0.398 nan 8.190 nan 0.000 0.424 473 L N 5.819 127.277 121.223 0.392 0.000 2.270 473 L HA 0.495 4.840 4.340 0.007 0.000 0.286 473 L C 0.053 177.021 176.870 0.165 0.000 1.059 473 L CA 0.113 55.106 54.840 0.255 0.000 0.839 473 L CB 0.514 42.689 42.059 0.193 0.000 1.221 473 L HN 0.882 nan 8.230 nan 0.000 0.431 474 C N 5.568 124.899 119.300 0.052 0.000 2.629 474 C HA 0.227 4.692 4.460 0.007 0.000 0.410 474 C C 1.386 176.203 174.990 -0.287 0.000 1.339 474 C CA -0.309 58.468 59.018 -0.402 0.000 1.810 474 C CB -0.527 27.060 27.740 -0.256 0.000 2.549 474 C HN 0.948 nan 8.230 nan 0.000 0.589 475 K N 2.923 123.102 120.400 -0.369 0.000 2.387 475 K HA 0.137 4.461 4.320 0.007 0.000 0.203 475 K C -0.055 176.430 176.600 -0.192 0.000 1.030 475 K CA -0.239 55.915 56.287 -0.222 0.000 1.099 475 K CB 0.214 32.597 32.500 -0.195 0.000 0.863 475 K HN 0.737 nan 8.250 nan 0.000 0.529 476 D N 3.623 123.882 120.400 -0.234 0.000 2.414 476 D HA 0.058 4.703 4.640 0.007 0.000 0.242 476 D C -2.086 174.151 176.300 -0.104 0.000 1.129 476 D CA -0.976 52.928 54.000 -0.159 0.000 0.885 476 D CB 0.893 41.594 40.800 -0.165 0.000 1.198 476 D HN 0.059 nan 8.370 nan 0.000 0.437 477 P HA 0.013 nan 4.420 nan 0.000 0.272 477 P C -0.178 177.102 177.300 -0.035 0.000 1.223 477 P CA -0.420 62.652 63.100 -0.048 0.000 0.784 477 P CB 0.733 32.411 31.700 -0.037 0.000 0.923 478 V N 3.559 123.463 119.914 -0.016 0.000 2.493 478 V HA -0.047 4.077 4.120 0.007 0.000 0.292 478 V C 1.168 177.267 176.094 0.009 0.000 1.016 478 V CA 0.259 62.562 62.300 0.005 0.000 1.097 478 V CB -0.424 31.414 31.823 0.026 0.000 0.947 478 V HN 0.509 nan 8.190 nan 0.000 0.479 479 Q N 3.577 123.382 119.800 0.009 0.000 2.394 479 Q HA 0.151 4.495 4.340 0.007 0.000 0.248 479 Q C 1.075 177.098 176.000 0.038 0.000 0.992 479 Q CA -0.040 55.769 55.803 0.010 0.000 0.888 479 Q CB 0.924 29.659 28.738 -0.005 0.000 1.257 479 Q HN 0.737 nan 8.270 nan 0.000 0.462 480 E N 1.032 121.252 120.200 0.032 0.000 2.072 480 E HA -0.052 4.303 4.350 0.007 0.000 0.191 480 E C 0.014 176.657 176.600 0.071 0.000 0.985 480 E CA 0.883 57.309 56.400 0.044 0.000 0.801 480 E CB 0.130 29.846 29.700 0.026 0.000 0.750 480 E HN 0.652 nan 8.360 nan 0.000 0.452 481 A N 0.502 123.358 122.820 0.060 0.000 2.395 481 A HA -0.010 4.314 4.320 0.007 0.000 0.286 481 A C 0.172 177.826 177.584 0.116 0.000 1.193 481 A CA -0.197 51.889 52.037 0.081 0.000 0.852 481 A CB -0.276 18.750 19.000 0.043 0.000 1.118 481 A HN 0.481 nan 8.150 nan 0.000 0.524 482 W N 3.526 124.814 121.300 -0.019 0.000 2.338 482 W HA -0.240 4.424 4.660 0.006 0.000 0.304 482 W C 1.986 178.498 176.519 -0.011 0.000 1.212 482 W CA 2.441 59.773 57.345 -0.022 0.000 1.264 482 W CB -0.124 29.313 29.460 -0.037 0.000 1.142 482 W HN 0.736 nan 8.180 nan 0.000 0.512 483 A N 0.152 122.939 122.820 -0.057 0.000 1.883 483 A HA -0.272 4.052 4.320 0.007 0.000 0.217 483 A C 1.842 179.283 177.584 -0.239 0.000 1.186 483 A CA 2.090 53.994 52.037 -0.222 0.000 0.624 483 A CB -0.931 18.041 19.000 -0.047 0.000 0.822 483 A HN 0.483 nan 8.150 nan 0.000 0.444 484 E N -0.926 119.198 120.200 -0.127 0.000 2.150 484 E HA -0.190 4.164 4.350 0.007 0.000 0.193 484 E C 1.620 178.141 176.600 -0.132 0.000 0.985 484 E CA 1.035 57.374 56.400 -0.101 0.000 0.814 484 E CB -0.149 29.523 29.700 -0.047 0.000 0.752 484 E HN 0.692 nan 8.360 nan 0.000 0.466 485 D N -0.043 120.256 120.400 -0.168 0.000 2.144 485 D HA -0.113 4.531 4.640 0.007 0.000 0.200 485 D C 1.845 178.005 176.300 -0.234 0.000 0.978 485 D CA 0.571 54.478 54.000 -0.155 0.000 0.833 485 D CB 0.227 40.973 40.800 -0.090 0.000 0.961 485 D HN -0.072 nan 8.370 nan 0.000 0.470 486 V N 0.696 120.343 119.914 -0.444 0.000 2.270 486 V HA -0.202 3.922 4.120 0.007 0.000 0.245 486 V C 1.814 177.777 176.094 -0.219 0.000 1.043 486 V CA 1.985 64.027 62.300 -0.429 0.000 1.014 486 V CB -0.512 30.882 31.823 -0.715 0.000 0.645 486 V HN 0.196 nan 8.190 nan 0.000 0.447 487 D N -0.104 120.179 120.400 -0.195 0.000 2.149 487 D HA -0.169 4.475 4.640 0.007 0.000 0.198 487 D C 1.903 178.172 176.300 -0.052 0.000 0.990 487 D CA 1.162 55.100 54.000 -0.103 0.000 0.839 487 D CB -0.365 40.383 40.800 -0.087 0.000 0.948 487 D HN 0.350 nan 8.370 nan 0.000 0.460 488 L N 0.919 122.108 121.223 -0.057 0.000 2.017 488 L HA -0.125 4.219 4.340 0.007 0.000 0.208 488 L C 2.106 179.001 176.870 0.041 0.000 1.073 488 L CA 1.726 56.557 54.840 -0.014 0.000 0.745 488 L CB -0.261 41.776 42.059 -0.037 0.000 0.894 488 L HN -0.156 nan 8.230 nan 0.000 0.432 489 R N -1.254 119.264 120.500 0.029 0.000 2.092 489 R HA -0.074 4.270 4.340 0.007 0.000 0.231 489 R C 2.134 178.525 176.300 0.151 0.000 1.119 489 R CA 1.353 57.525 56.100 0.120 0.000 0.970 489 R CB -0.428 29.917 30.300 0.074 0.000 0.864 489 R HN 0.319 nan 8.270 nan 0.000 0.440 490 V N 1.613 121.563 119.914 0.061 0.000 2.343 490 V HA -0.252 3.872 4.120 0.007 0.000 0.247 490 V C 1.909 178.044 176.094 0.068 0.000 1.051 490 V CA 1.619 63.947 62.300 0.047 0.000 1.036 490 V CB -0.515 31.306 31.823 -0.003 0.000 0.654 490 V HN 0.373 nan 8.190 nan 0.000 0.451 491 N N -0.462 118.283 118.700 0.074 0.000 2.223 491 N HA -0.155 4.589 4.740 0.007 0.000 0.185 491 N C 1.722 177.319 175.510 0.145 0.000 1.016 491 N CA 1.332 54.432 53.050 0.085 0.000 0.863 491 N CB -0.246 38.282 38.487 0.068 0.000 0.983 491 N HN 0.518 nan 8.380 nan 0.000 0.429 492 F N 1.866 121.828 119.950 0.021 0.000 2.146 492 F HA -0.021 4.510 4.527 0.007 0.000 0.298 492 F C 2.198 178.030 175.800 0.053 0.000 1.096 492 F CA 1.085 59.103 58.000 0.031 0.000 1.275 492 F CB -0.604 38.412 39.000 0.027 0.000 1.008 492 F HN -0.015 nan 8.300 nan 0.000 0.480 493 A N 0.059 122.826 122.820 -0.089 0.000 1.898 493 A HA -0.186 4.138 4.320 0.007 0.000 0.216 493 A C 2.183 179.763 177.584 -0.008 0.000 1.181 493 A CA 1.831 53.789 52.037 -0.132 0.000 0.620 493 A CB -0.875 18.141 19.000 0.027 0.000 0.819 493 A HN 0.415 nan 8.150 nan 0.000 0.442 494 M N 0.562 120.213 119.600 0.086 0.000 2.106 494 M HA -0.149 4.335 4.480 0.007 0.000 0.259 494 M C 1.577 177.957 176.300 0.134 0.000 1.068 494 M CA 1.573 56.993 55.300 0.199 0.000 1.100 494 M CB -0.816 31.843 32.600 0.099 0.000 1.351 494 M HN 0.433 nan 8.290 nan 0.000 0.404 495 N N -0.656 118.047 118.700 0.004 0.000 2.142 495 N HA -0.081 4.663 4.740 0.007 0.000 0.186 495 N C 1.781 177.178 175.510 -0.188 0.000 1.023 495 N CA 1.392 54.414 53.050 -0.048 0.000 0.852 495 N CB -0.532 37.964 38.487 0.014 0.000 0.998 495 N HN 0.240 nan 8.380 nan 0.000 0.424 496 V N 0.986 120.705 119.914 -0.326 0.000 2.295 496 V HA -0.165 3.959 4.120 0.007 0.000 0.246 496 V C 2.464 178.190 176.094 -0.613 0.000 1.049 496 V CA 2.080 64.117 62.300 -0.439 0.000 1.024 496 V CB -1.281 30.245 31.823 -0.495 0.000 0.648 496 V HN 0.332 nan 8.190 nan 0.000 0.447 497 G N -0.382 108.028 108.800 -0.649 0.000 2.476 497 G HA2 -0.282 3.682 3.960 0.007 0.000 0.218 497 G HA3 -0.282 3.682 3.960 0.007 0.000 0.218 497 G C 1.685 175.893 174.900 -1.153 0.000 1.164 497 G CA 1.082 45.405 45.100 -1.294 0.000 0.768 497 G HN 0.473 nan 8.290 nan 0.000 0.560 498 K N 0.435 120.477 120.400 -0.597 0.000 2.025 498 K HA 0.076 4.400 4.320 0.007 0.000 0.207 498 K C 3.009 179.425 176.600 -0.307 0.000 1.049 498 K CA 0.946 57.053 56.287 -0.300 0.000 0.933 498 K CB -0.267 32.198 32.500 -0.058 0.000 0.714 498 K HN 0.256 nan 8.250 nan 0.000 0.438 499 A N 1.637 124.276 122.820 -0.301 0.000 1.908 499 A HA -0.187 4.137 4.320 0.007 0.000 0.218 499 A C 1.929 179.313 177.584 -0.332 0.000 1.181 499 A CA 1.454 53.341 52.037 -0.250 0.000 0.627 499 A CB -0.381 18.500 19.000 -0.198 0.000 0.818 499 A HN 0.240 nan 8.150 nan 0.000 0.445 500 R N -1.685 118.469 120.500 -0.577 0.000 2.299 500 R HA 0.199 4.543 4.340 0.007 0.000 0.197 500 R C 1.268 177.236 176.300 -0.553 0.000 0.971 500 R CA 0.535 56.213 56.100 -0.703 0.000 1.030 500 R CB -0.073 29.409 30.300 -1.363 0.000 0.932 500 R HN 0.724 nan 8.270 nan 0.000 0.477 501 G N 0.440 108.972 108.800 -0.448 0.000 2.143 501 G HA2 -0.251 3.713 3.960 0.007 0.000 0.249 501 G HA3 -0.251 3.713 3.960 0.007 0.000 0.249 501 G C 0.513 175.372 174.900 -0.069 0.000 0.981 501 G CA -0.081 44.897 45.100 -0.204 0.000 0.665 501 G HN 0.231 nan 8.290 nan 0.000 0.528 502 F N -0.006 119.686 119.950 -0.430 0.000 2.234 502 F HA 0.331 4.864 4.527 0.009 0.000 0.299 502 F C 1.430 177.115 175.800 -0.192 0.000 1.087 502 F CA 0.855 58.622 58.000 -0.388 0.000 1.340 502 F CB -0.683 37.966 39.000 -0.586 0.000 1.031 502 F HN 0.451 nan 8.300 nan 0.000 0.500 503 F N -2.717 117.283 119.950 0.084 0.000 2.817 503 F HA 0.634 5.165 4.527 0.006 0.000 0.317 503 F C -0.960 174.834 175.800 -0.010 0.000 1.168 503 F CA -2.288 55.727 58.000 0.025 0.000 0.911 503 F CB 0.867 39.877 39.000 0.016 0.000 1.337 503 F HN -0.443 nan 8.300 nan 0.000 0.464 504 K N 0.364 120.970 120.400 0.344 0.000 2.346 504 K HA 0.395 4.719 4.320 0.007 0.000 0.238 504 K C 0.366 177.059 176.600 0.155 0.000 1.039 504 K CA -1.092 55.313 56.287 0.196 0.000 0.861 504 K CB 2.750 35.307 32.500 0.095 0.000 1.278 504 K HN 0.765 nan 8.250 nan 0.000 0.460 505 K N 0.810 121.265 120.400 0.092 0.000 2.052 505 K HA -0.163 4.161 4.320 0.007 0.000 0.215 505 K C 0.950 177.556 176.600 0.010 0.000 1.053 505 K CA 2.058 58.372 56.287 0.045 0.000 0.934 505 K CB -0.551 31.966 32.500 0.029 0.000 0.717 505 K HN 0.790 nan 8.250 nan 0.000 0.450 506 G N 1.475 110.283 108.800 0.014 0.000 3.401 506 G HA2 0.080 4.044 3.960 0.007 0.000 0.251 506 G HA3 0.080 4.044 3.960 0.007 0.000 0.251 506 G C -1.165 173.726 174.900 -0.014 0.000 0.960 506 G CA -0.313 44.785 45.100 -0.004 0.000 1.900 506 G HN 0.319 nan 8.290 nan 0.000 0.645 507 D N -0.878 119.494 120.400 -0.047 0.000 2.559 507 D HA 0.501 5.146 4.640 0.007 0.000 0.250 507 D C -0.639 175.578 176.300 -0.138 0.000 1.135 507 D CA -0.438 53.517 54.000 -0.076 0.000 0.955 507 D CB 2.171 42.933 40.800 -0.062 0.000 1.442 507 D HN -0.086 nan 8.370 nan 0.000 0.471 508 V N 1.025 120.859 119.914 -0.133 0.000 2.435 508 V HA 0.615 4.739 4.120 0.007 0.000 0.290 508 V C -0.137 175.839 176.094 -0.197 0.000 1.030 508 V CA -0.499 61.715 62.300 -0.144 0.000 0.881 508 V CB 1.619 33.388 31.823 -0.091 0.000 0.983 508 V HN 0.310 nan 8.190 nan 0.000 0.445 509 V N 4.994 124.773 119.914 -0.225 0.000 3.040 509 V HA 0.570 4.694 4.120 0.007 0.000 0.312 509 V C -0.745 175.259 176.094 -0.150 0.000 1.115 509 V CA -0.768 61.391 62.300 -0.236 0.000 0.998 509 V CB 2.547 34.128 31.823 -0.403 0.000 1.042 509 V HN 0.575 nan 8.190 nan 0.000 0.433 510 I N 2.511 123.011 120.570 -0.117 0.000 2.392 510 I HA 0.545 4.719 4.170 0.007 0.000 0.295 510 I C -0.351 175.732 176.117 -0.057 0.000 0.985 510 I CA -0.567 60.684 61.300 -0.081 0.000 1.221 510 I CB 1.510 39.463 38.000 -0.078 0.000 1.366 510 I HN 0.214 nan 8.210 nan 0.000 0.467 511 V N 6.949 126.839 119.914 -0.040 0.000 2.531 511 V HA 0.479 4.603 4.120 0.007 0.000 0.301 511 V C -0.100 175.994 176.094 0.001 0.000 1.034 511 V CA -0.608 61.680 62.300 -0.020 0.000 0.865 511 V CB 2.434 34.241 31.823 -0.027 0.000 0.995 511 V HN 0.433 nan 8.190 nan 0.000 0.424 512 L N 5.317 126.550 121.223 0.017 0.000 2.313 512 L HA 0.830 5.174 4.340 0.007 0.000 0.283 512 L C 0.245 177.146 176.870 0.053 0.000 1.013 512 L CA -0.155 54.708 54.840 0.038 0.000 0.816 512 L CB 2.008 44.092 42.059 0.041 0.000 1.236 512 L HN 0.875 nan 8.230 nan 0.000 0.419 513 T N -0.648 113.952 114.554 0.077 0.000 2.696 513 T HA 0.768 5.122 4.350 0.007 0.000 0.291 513 T C -0.115 174.697 174.700 0.187 0.000 1.095 513 T CA -0.540 61.622 62.100 0.102 0.000 1.026 513 T CB 1.938 70.832 68.868 0.045 0.000 1.390 513 T HN 0.566 nan 8.240 nan 0.000 0.513 514 G N -0.956 108.006 108.800 0.269 0.000 2.820 514 G HA2 0.532 4.496 3.960 0.007 0.000 0.291 514 G HA3 0.532 4.496 3.960 0.007 0.000 0.291 514 G C 0.197 175.396 174.900 0.499 0.000 1.323 514 G CA -0.625 44.697 45.100 0.368 0.000 1.055 514 G HN 0.955 nan 8.290 nan 0.000 0.520 515 W N -0.436 121.033 121.300 0.282 0.000 3.107 515 W HA 0.338 5.002 4.660 0.006 0.000 0.293 515 W C 0.204 176.721 176.519 -0.004 0.000 1.239 515 W CA -0.326 57.149 57.345 0.217 0.000 1.653 515 W CB -0.236 29.279 29.460 0.091 0.000 1.068 515 W HN 0.581 nan 8.180 nan 0.000 0.615 516 R N 0.051 119.987 120.500 -0.940 0.000 2.710 516 R HA 0.565 4.909 4.340 0.007 0.000 0.270 516 R C -3.208 172.359 176.300 -1.221 0.000 1.021 516 R CA -1.924 53.303 56.100 -1.455 0.000 0.889 516 R CB 0.622 29.790 30.300 -1.888 0.000 1.243 516 R HN -0.398 nan 8.270 nan 0.000 0.464 517 P HA 0.227 nan 4.420 nan 0.000 0.269 517 P C -0.019 177.112 177.300 -0.282 0.000 1.217 517 P CA 1.104 63.788 63.100 -0.694 0.000 0.783 517 P CB 0.491 31.770 31.700 -0.702 0.000 0.898 518 G N 0.097 108.873 108.800 -0.040 0.000 2.707 518 G HA2 -0.067 3.897 3.960 0.007 0.000 0.686 518 G HA3 -0.067 3.897 3.960 0.007 0.000 0.686 518 G C -0.591 174.402 174.900 0.154 0.000 1.315 518 G CA -0.738 44.412 45.100 0.083 0.000 0.832 518 G HN 0.505 nan 8.290 nan 0.000 0.573 519 S N -0.179 115.544 115.700 0.039 0.000 2.586 519 S HA 0.634 5.108 4.470 0.007 0.000 0.274 519 S C 1.320 175.717 174.600 -0.338 0.000 1.281 519 S CA 1.311 59.464 58.200 -0.077 0.000 1.035 519 S CB 1.263 64.414 63.200 -0.081 0.000 0.962 519 S HN 2.601 nan 8.310 nan 0.000 0.512 520 G N 0.953 109.548 108.800 -0.341 0.000 2.131 520 G HA2 -0.205 3.759 3.960 0.007 0.000 0.223 520 G HA3 -0.205 3.759 3.960 0.007 0.000 0.223 520 G C 0.014 174.489 174.900 -0.708 0.000 0.990 520 G CA -0.243 44.545 45.100 -0.520 0.000 0.671 520 G HN 0.593 nan 8.290 nan 0.000 0.521 521 F N 1.281 121.239 119.950 0.013 0.000 2.735 521 F HA 0.334 4.865 4.527 0.007 0.000 0.308 521 F C 1.194 177.087 175.800 0.155 0.000 1.112 521 F CA -0.275 57.758 58.000 0.055 0.000 1.235 521 F CB 0.575 39.409 39.000 -0.278 0.000 1.027 521 F HN 0.007 nan 8.300 nan 0.000 0.528 522 T N 3.042 117.727 114.554 0.219 0.000 2.769 522 T HA 0.096 4.451 4.350 0.007 0.000 0.293 522 T C 0.997 175.836 174.700 0.232 0.000 0.931 522 T CA 0.207 62.430 62.100 0.206 0.000 1.139 522 T CB 0.107 69.043 68.868 0.114 0.000 0.881 522 T HN 0.459 nan 8.240 nan 0.000 0.532 523 N N 0.805 119.666 118.700 0.268 0.000 1.997 523 N HA -0.009 4.735 4.740 0.007 0.000 0.225 523 N C -0.724 174.884 175.510 0.163 0.000 1.383 523 N CA -0.420 52.760 53.050 0.217 0.000 0.770 523 N CB 0.716 39.367 38.487 0.274 0.000 1.178 523 N HN 0.360 nan 8.380 nan 0.000 0.515 524 T N 1.931 116.585 114.554 0.166 0.000 2.792 524 T HA 0.453 4.807 4.350 0.007 0.000 0.280 524 T C -0.750 173.997 174.700 0.078 0.000 0.990 524 T CA -0.456 61.716 62.100 0.119 0.000 0.960 524 T CB 1.836 70.791 68.868 0.146 0.000 0.939 524 T HN 0.137 nan 8.240 nan 0.000 0.439 525 M N 3.898 123.528 119.600 0.050 0.000 2.253 525 M HA 0.547 5.031 4.480 0.007 0.000 0.314 525 M C -1.315 174.992 176.300 0.011 0.000 1.019 525 M CA -0.576 54.740 55.300 0.026 0.000 0.932 525 M CB 1.465 34.075 32.600 0.018 0.000 1.606 525 M HN 0.546 nan 8.290 nan 0.000 0.430 526 R N 2.714 123.213 120.500 -0.002 0.000 2.686 526 R HA 0.661 5.005 4.340 0.007 0.000 0.283 526 R C -1.439 174.842 176.300 -0.032 0.000 0.978 526 R CA -0.839 55.252 56.100 -0.014 0.000 0.897 526 R CB 2.782 33.073 30.300 -0.014 0.000 1.192 526 R HN 0.508 nan 8.270 nan 0.000 0.457 527 V N 4.280 124.172 119.914 -0.036 0.000 2.333 527 V HA 0.347 4.471 4.120 0.007 0.000 0.274 527 V C -0.119 175.940 176.094 -0.058 0.000 1.028 527 V CA -0.497 61.772 62.300 -0.051 0.000 0.851 527 V CB 1.247 33.044 31.823 -0.043 0.000 1.000 527 V HN 0.565 nan 8.190 nan 0.000 0.456 528 V N 4.251 124.117 119.914 -0.080 0.000 2.962 528 V HA 0.818 4.942 4.120 0.007 0.000 0.313 528 V C -2.788 173.236 176.094 -0.116 0.000 1.099 528 V CA -2.456 59.793 62.300 -0.084 0.000 0.971 528 V CB 2.594 34.371 31.823 -0.077 0.000 1.028 528 V HN 0.612 nan 8.190 nan 0.000 0.430 529 P HA 0.355 nan 4.420 nan 0.000 0.286 529 P C -0.414 176.807 177.300 -0.132 0.000 1.261 529 P CA -0.318 62.715 63.100 -0.113 0.000 0.821 529 P CB 1.796 33.453 31.700 -0.072 0.000 1.013 530 V N 5.309 125.116 119.914 -0.179 0.000 2.521 530 V HA 0.092 4.217 4.120 0.007 0.000 0.286 530 V C -1.667 174.390 176.094 -0.061 0.000 1.034 530 V CA -0.892 61.308 62.300 -0.167 0.000 1.045 530 V CB -0.050 31.637 31.823 -0.227 0.000 0.974 530 V HN 0.608 nan 8.190 nan 0.000 0.480 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 531 P CB 0.000 31.697 31.700 -0.004 0.000 0.726