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 3a9z_1_B DATA FIRST_RESID 18 DATA SEQUENCE RKVYMDYNAT TPLEPEVIQA VTEAMKEAWG NPSSSYVAGR KAKDIINTAR DATA SEQUENCE ASLAKMIGGK PQDIIFTSGG TESNNLVIHS TVRCFHEQXX XXXXXXXXXX DATA SEQUENCE XXXXTRPHFI TCTVEHDSIR LPLEHLVEDQ VAEVTFVPVS KVNGQVEVED DATA SEQUENCE ILAAVRPTTC LVTIMLANNE TGVIMPISEI SRRIKALNQI RAASGLPRVL DATA SEQUENCE VHTDAAQALG KRRVDVEDLG VDFLTIVGHK FYGPRIGALY VRGVGKLTPL DATA SEQUENCE YPMLFGGGQE RNFRPGTENT PMIAGLGKAA DLVSENCETY EAHMRDIRDY DATA SEQUENCE LEERLEAEFG KRIHLNSRFP GVERLPNTCN FSIQGSQLRG YMVLAQCQTL DATA SEQUENCE LASVGASCHS DHEDRPSPVL LSCGIPVDVA RNAVRLSVGR STTRAEVDLI DATA SEQUENCE VQDLKQAVNQ LEGPV 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.330 176.300 0.051 0.000 0.893 18 R CA 0.000 56.125 56.100 0.042 0.000 0.921 18 R CB 0.000 30.329 30.300 0.048 0.000 0.687 19 K N 0.567 121.001 120.400 0.057 0.000 2.109 19 K HA 0.786 5.104 4.320 -0.004 0.000 0.243 19 K C -0.448 176.207 176.600 0.092 0.000 1.006 19 K CA -0.838 55.491 56.287 0.070 0.000 0.917 19 K CB 2.129 34.673 32.500 0.073 0.000 1.081 19 K HN 0.394 nan 8.250 nan 0.000 0.468 20 V N 2.166 122.145 119.914 0.107 0.000 2.443 20 V HA 0.137 4.255 4.120 -0.004 0.000 0.293 20 V C -1.072 175.118 176.094 0.161 0.000 1.021 20 V CA -0.916 61.466 62.300 0.136 0.000 0.848 20 V CB 1.037 32.930 31.823 0.117 0.000 0.998 20 V HN 0.566 nan 8.190 nan 0.000 0.424 21 Y N 6.057 126.377 120.300 0.034 0.000 2.365 21 Y HA 0.504 5.051 4.550 -0.004 0.000 0.340 21 Y C 0.541 176.443 175.900 0.004 0.000 1.016 21 Y CA -0.212 57.854 58.100 -0.056 0.000 1.196 21 Y CB 1.163 39.499 38.460 -0.207 0.000 1.167 21 Y HN 0.621 nan 8.280 nan 0.000 0.509 22 M N 5.712 125.102 119.600 -0.349 0.000 3.189 22 M HA 0.134 4.612 4.480 -0.004 0.000 0.365 22 M C -0.725 175.339 176.300 -0.393 0.000 1.447 22 M CA 0.112 55.303 55.300 -0.182 0.000 0.739 22 M CB 0.539 33.150 32.600 0.017 0.000 1.411 22 M HN 0.547 nan 8.290 nan 0.000 0.494 23 D N -0.865 118.903 120.400 -1.054 0.000 2.804 23 D HA 0.176 4.814 4.640 -0.004 0.000 0.308 23 D C 0.502 176.530 176.300 -0.454 0.000 1.371 23 D CA -0.035 53.534 54.000 -0.719 0.000 0.823 23 D CB 0.302 40.682 40.800 -0.698 0.000 1.126 23 D HN 0.246 nan 8.370 nan 0.000 0.467 24 Y N -0.159 120.056 120.300 -0.142 0.000 2.497 24 Y HA -0.022 4.526 4.550 -0.003 0.000 0.292 24 Y C 1.820 177.731 175.900 0.019 0.000 1.137 24 Y CA 0.604 58.752 58.100 0.080 0.000 1.285 24 Y CB -0.086 38.441 38.460 0.113 0.000 0.991 24 Y HN 0.074 nan 8.280 nan 0.000 0.556 25 N N -0.331 118.446 118.700 0.128 0.000 2.494 25 N HA -0.036 4.702 4.740 -0.004 0.000 0.182 25 N C 1.769 177.301 175.510 0.037 0.000 1.076 25 N CA 0.894 53.989 53.050 0.074 0.000 0.908 25 N CB -0.175 38.351 38.487 0.065 0.000 0.967 25 N HN 0.380 nan 8.380 nan 0.000 0.449 26 A N -1.098 121.748 122.820 0.042 0.000 1.878 26 A HA 0.142 4.459 4.320 -0.004 0.000 0.213 26 A C 1.145 178.803 177.584 0.124 0.000 1.192 26 A CA 1.140 53.217 52.037 0.067 0.000 0.619 26 A CB 0.093 19.123 19.000 0.049 0.000 0.837 26 A HN 0.239 nan 8.150 nan 0.000 0.446 27 T N -2.157 112.477 114.554 0.134 0.000 2.770 27 T HA 0.486 4.834 4.350 -0.004 0.000 0.323 27 T C -1.317 173.425 174.700 0.069 0.000 1.683 27 T CA 0.102 62.302 62.100 0.166 0.000 1.024 27 T CB 1.125 70.147 68.868 0.257 0.000 1.557 27 T HN 0.662 nan 8.240 nan 0.000 0.494 28 T N 1.602 116.116 114.554 -0.066 0.000 2.908 28 T HA 0.858 5.206 4.350 -0.004 0.000 0.290 28 T C -2.839 171.688 174.700 -0.287 0.000 1.034 28 T CA -1.665 60.259 62.100 -0.293 0.000 1.010 28 T CB 1.663 70.036 68.868 -0.826 0.000 1.068 28 T HN 0.488 nan 8.240 nan 0.000 0.481 29 P HA 0.363 nan 4.420 nan 0.000 0.274 29 P C -0.514 176.780 177.300 -0.011 0.000 1.256 29 P CA -0.748 62.278 63.100 -0.124 0.000 0.795 29 P CB 0.760 32.426 31.700 -0.055 0.000 1.038 30 L N 0.977 122.219 121.223 0.030 0.000 2.350 30 L HA 0.224 4.562 4.340 -0.004 0.000 0.275 30 L C 1.242 178.199 176.870 0.145 0.000 1.099 30 L CA -0.579 54.312 54.840 0.085 0.000 0.808 30 L CB 0.210 42.288 42.059 0.031 0.000 1.149 30 L HN 0.313 nan 8.230 nan 0.000 0.442 31 E N 3.802 124.108 120.200 0.178 0.000 2.398 31 E HA 0.043 4.391 4.350 -0.004 0.000 0.263 31 E C -1.535 175.109 176.600 0.073 0.000 1.046 31 E CA -1.463 55.006 56.400 0.116 0.000 0.908 31 E CB 0.951 30.697 29.700 0.077 0.000 0.963 31 E HN 0.352 nan 8.360 nan 0.000 0.431 32 P HA -0.168 nan 4.420 nan 0.000 0.216 32 P C 0.707 178.029 177.300 0.038 0.000 1.150 32 P CA 1.421 64.544 63.100 0.039 0.000 0.843 32 P CB 0.303 32.021 31.700 0.030 0.000 0.787 33 E N -0.643 119.582 120.200 0.042 0.000 2.204 33 E HA -0.080 4.268 4.350 -0.004 0.000 0.194 33 E C 2.008 178.637 176.600 0.047 0.000 0.989 33 E CA 0.664 57.090 56.400 0.043 0.000 0.824 33 E CB -0.450 29.278 29.700 0.047 0.000 0.756 33 E HN 0.054 nan 8.360 nan 0.000 0.477 34 V N 1.217 121.165 119.914 0.056 0.000 2.379 34 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 34 V C 2.143 178.258 176.094 0.036 0.000 1.044 34 V CA 1.311 63.644 62.300 0.054 0.000 1.036 34 V CB -0.278 31.584 31.823 0.066 0.000 0.664 34 V HN 0.279 nan 8.190 nan 0.000 0.453 35 I N 0.258 120.847 120.570 0.033 0.000 2.226 35 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 35 I C 3.052 179.181 176.117 0.020 0.000 1.100 35 I CA 1.853 63.166 61.300 0.021 0.000 1.374 35 I CB -0.781 37.231 38.000 0.019 0.000 1.057 35 I HN 0.467 nan 8.210 nan 0.000 0.413 36 Q N 0.836 120.650 119.800 0.024 0.000 2.084 36 Q HA -0.164 4.174 4.340 -0.004 0.000 0.202 36 Q C 2.427 178.442 176.000 0.024 0.000 0.978 36 Q CA 1.922 57.739 55.803 0.023 0.000 0.844 36 Q CB -1.136 27.617 28.738 0.024 0.000 0.898 36 Q HN 0.642 nan 8.270 nan 0.000 0.426 37 A N -0.029 122.807 122.820 0.027 0.000 1.933 37 A HA 0.031 4.348 4.320 -0.004 0.000 0.218 37 A C 2.563 180.159 177.584 0.020 0.000 1.175 37 A CA 1.687 53.740 52.037 0.026 0.000 0.628 37 A CB -0.453 18.566 19.000 0.032 0.000 0.814 37 A HN 0.550 nan 8.150 nan 0.000 0.444 38 V N -0.386 119.537 119.914 0.016 0.000 2.358 38 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 38 V C 2.721 178.824 176.094 0.016 0.000 1.047 38 V CA 2.412 64.718 62.300 0.010 0.000 1.035 38 V CB -1.161 30.663 31.823 0.003 0.000 0.658 38 V HN 0.597 nan 8.190 nan 0.000 0.452 39 T N -0.589 113.975 114.554 0.017 0.000 2.777 39 T HA -0.183 4.165 4.350 -0.004 0.000 0.266 39 T C 1.833 176.551 174.700 0.030 0.000 1.040 39 T CA 1.537 63.649 62.100 0.020 0.000 1.141 39 T CB -0.210 68.668 68.868 0.016 0.000 0.868 39 T HN 0.548 nan 8.240 nan 0.000 0.444 40 E N 0.899 121.117 120.200 0.031 0.000 2.085 40 E HA -0.145 4.203 4.350 -0.004 0.000 0.194 40 E C 2.509 179.139 176.600 0.051 0.000 0.994 40 E CA 1.124 57.547 56.400 0.039 0.000 0.801 40 E CB -0.204 29.515 29.700 0.032 0.000 0.743 40 E HN 0.477 nan 8.360 nan 0.000 0.453 41 A N 0.843 123.688 122.820 0.042 0.000 1.930 41 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 41 A C 2.136 179.770 177.584 0.083 0.000 1.175 41 A CA 1.212 53.278 52.037 0.048 0.000 0.627 41 A CB -0.405 18.607 19.000 0.020 0.000 0.815 41 A HN 0.156 nan 8.150 nan 0.000 0.443 42 M N -0.804 118.840 119.600 0.072 0.000 2.108 42 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 42 M C 2.084 178.467 176.300 0.138 0.000 1.066 42 M CA 1.902 57.256 55.300 0.090 0.000 1.107 42 M CB -0.354 32.273 32.600 0.046 0.000 1.356 42 M HN 0.362 nan 8.290 nan 0.000 0.406 43 K N -0.665 119.804 120.400 0.116 0.000 2.137 43 K HA -0.054 4.264 4.320 -0.004 0.000 0.202 43 K C 1.697 178.445 176.600 0.246 0.000 1.052 43 K CA 0.730 57.095 56.287 0.129 0.000 0.961 43 K CB 0.225 32.770 32.500 0.074 0.000 0.741 43 K HN 0.174 nan 8.250 nan 0.000 0.452 44 E N -0.584 119.738 120.200 0.204 0.000 2.447 44 E HA 0.116 4.464 4.350 -0.004 0.000 0.204 44 E C 0.123 176.790 176.600 0.112 0.000 0.977 44 E CA 0.244 56.755 56.400 0.184 0.000 0.950 44 E CB 1.278 31.034 29.700 0.095 0.000 0.975 44 E HN 0.138 nan 8.360 nan 0.000 0.496 45 A N 1.619 124.496 122.820 0.094 0.000 3.105 45 A HA 0.188 4.506 4.320 -0.004 0.000 0.297 45 A C 0.568 178.149 177.584 -0.004 0.000 0.977 45 A CA -0.686 51.335 52.037 -0.027 0.000 1.020 45 A CB -0.862 18.129 19.000 -0.015 0.000 1.098 45 A HN 0.322 nan 8.150 nan 0.000 0.497 46 W N -0.119 121.192 121.300 0.017 0.000 3.197 46 W HA 0.300 4.958 4.660 -0.004 0.000 0.274 46 W C 0.273 176.811 176.519 0.032 0.000 1.297 46 W CA 0.115 57.470 57.345 0.017 0.000 1.662 46 W CB -0.673 28.796 29.460 0.015 0.000 1.106 46 W HN 0.439 nan 8.180 nan 0.000 0.663 47 G N 2.546 111.005 108.800 -0.570 0.000 2.594 47 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.243 47 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.243 47 G C -0.186 174.625 174.900 -0.148 0.000 1.229 47 G CA -0.575 44.230 45.100 -0.491 0.000 0.843 47 G HN 0.070 nan 8.290 nan 0.000 0.578 48 N N 1.234 119.894 118.700 -0.067 0.000 2.440 48 N HA 0.069 4.807 4.740 -0.004 0.000 0.265 48 N C -1.496 173.947 175.510 -0.111 0.000 1.239 48 N CA -1.430 51.594 53.050 -0.044 0.000 0.909 48 N CB 1.549 40.027 38.487 -0.015 0.000 1.066 48 N HN -0.006 nan 8.380 nan 0.000 0.474 49 P HA 0.017 nan 4.420 nan 0.000 0.228 49 P C 0.628 177.863 177.300 -0.108 0.000 1.151 49 P CA 0.807 63.849 63.100 -0.095 0.000 0.770 49 P CB 0.400 32.065 31.700 -0.058 0.000 0.786 50 S N -1.696 113.940 115.700 -0.107 0.000 2.501 50 S HA 0.083 4.551 4.470 -0.004 0.000 0.220 50 S C 0.879 175.373 174.600 -0.176 0.000 0.997 50 S CA 0.117 58.254 58.200 -0.106 0.000 0.919 50 S CB -0.338 62.821 63.200 -0.068 0.000 0.778 50 S HN 0.124 nan 8.310 nan 0.000 0.523 51 S N 1.915 117.451 115.700 -0.273 0.000 2.560 51 S HA 0.112 4.580 4.470 -0.004 0.000 0.284 51 S C 1.213 175.482 174.600 -0.552 0.000 1.327 51 S CA -0.340 57.551 58.200 -0.514 0.000 1.055 51 S CB 1.117 63.788 63.200 -0.881 0.000 0.868 51 S HN 0.343 nan 8.310 nan 0.000 0.506 52 S N 1.398 116.796 115.700 -0.503 0.000 2.402 52 S HA -0.030 4.438 4.470 -0.004 0.000 0.229 52 S C 0.615 175.067 174.600 -0.246 0.000 1.021 52 S CA 0.968 58.996 58.200 -0.286 0.000 0.974 52 S CB -0.356 62.763 63.200 -0.135 0.000 0.800 52 S HN 0.790 nan 8.310 nan 0.000 0.484 53 Y N 0.555 120.827 120.300 -0.045 0.000 2.260 53 Y HA 0.418 4.966 4.550 -0.004 0.000 0.339 53 Y C 1.747 177.605 175.900 -0.070 0.000 1.317 53 Y CA -1.136 56.934 58.100 -0.051 0.000 1.514 53 Y CB -0.384 38.047 38.460 -0.047 0.000 1.382 53 Y HN -0.123 nan 8.280 nan 0.000 0.581 54 V N -0.919 119.090 119.914 0.157 0.000 2.380 54 V HA -0.265 3.853 4.120 -0.004 0.000 0.251 54 V C 2.172 178.275 176.094 0.015 0.000 1.063 54 V CA 2.101 64.433 62.300 0.053 0.000 1.055 54 V CB -1.801 30.040 31.823 0.031 0.000 0.657 54 V HN 1.034 nan 8.190 nan 0.000 0.455 55 A N 1.304 124.174 122.820 0.084 0.000 1.892 55 A HA -0.032 4.286 4.320 -0.004 0.000 0.218 55 A C 2.435 179.923 177.584 -0.160 0.000 1.188 55 A CA 2.481 54.463 52.037 -0.091 0.000 0.631 55 A CB -1.626 17.314 19.000 -0.101 0.000 0.822 55 A HN 0.789 nan 8.150 nan 0.000 0.447 56 G N -0.845 107.847 108.800 -0.179 0.000 2.414 56 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.215 56 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.215 56 G C 1.726 176.524 174.900 -0.171 0.000 1.188 56 G CA 0.786 45.731 45.100 -0.258 0.000 0.783 56 G HN 0.552 nan 8.290 nan 0.000 0.537 57 R N 0.402 120.818 120.500 -0.140 0.000 2.117 57 R HA -0.099 4.239 4.340 -0.004 0.000 0.243 57 R C 2.501 178.760 176.300 -0.069 0.000 1.143 57 R CA 1.534 57.581 56.100 -0.089 0.000 0.968 57 R CB -0.278 29.984 30.300 -0.063 0.000 0.863 57 R HN 0.389 nan 8.270 nan 0.000 0.444 58 K N 0.837 121.193 120.400 -0.075 0.000 2.001 58 K HA -0.195 4.123 4.320 -0.004 0.000 0.214 58 K C 2.107 178.668 176.600 -0.066 0.000 1.050 58 K CA 1.836 58.084 56.287 -0.065 0.000 0.934 58 K CB -0.255 32.196 32.500 -0.082 0.000 0.718 58 K HN 0.164 nan 8.250 nan 0.000 0.443 59 A N 1.034 123.798 122.820 -0.093 0.000 1.908 59 A HA -0.212 4.106 4.320 -0.004 0.000 0.218 59 A C 2.051 179.602 177.584 -0.056 0.000 1.181 59 A CA 2.080 54.072 52.037 -0.076 0.000 0.627 59 A CB -0.612 18.331 19.000 -0.095 0.000 0.818 59 A HN 0.349 nan 8.150 nan 0.000 0.445 60 K N 0.515 120.880 120.400 -0.058 0.000 2.103 60 K HA -0.167 4.151 4.320 -0.004 0.000 0.207 60 K C 1.281 177.875 176.600 -0.010 0.000 1.048 60 K CA 1.987 58.254 56.287 -0.032 0.000 0.930 60 K CB -0.489 31.988 32.500 -0.040 0.000 0.716 60 K HN 0.470 nan 8.250 nan 0.000 0.444 61 D N 0.067 120.458 120.400 -0.016 0.000 2.144 61 D HA -0.122 4.516 4.640 -0.004 0.000 0.199 61 D C 1.961 178.267 176.300 0.010 0.000 0.984 61 D CA 1.177 55.177 54.000 0.000 0.000 0.834 61 D CB -0.096 40.702 40.800 -0.004 0.000 0.955 61 D HN 0.285 nan 8.370 nan 0.000 0.465 62 I N 0.634 121.202 120.570 -0.003 0.000 2.252 62 I HA -0.212 3.956 4.170 -0.004 0.000 0.245 62 I C 2.326 178.445 176.117 0.004 0.000 1.102 62 I CA 0.695 61.994 61.300 -0.001 0.000 1.385 62 I CB -0.126 37.864 38.000 -0.017 0.000 1.064 62 I HN -0.043 nan 8.210 nan 0.000 0.414 63 I N 0.829 121.393 120.570 -0.010 0.000 2.202 63 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 63 I C 2.197 178.392 176.117 0.131 0.000 1.091 63 I CA 1.233 62.535 61.300 0.003 0.000 1.368 63 I CB -0.587 37.403 38.000 -0.016 0.000 1.058 63 I HN 0.284 nan 8.210 nan 0.000 0.410 64 N N 0.460 119.220 118.700 0.100 0.000 2.149 64 N HA -0.147 4.591 4.740 -0.004 0.000 0.188 64 N C 1.853 177.431 175.510 0.114 0.000 1.019 64 N CA 1.805 54.922 53.050 0.113 0.000 0.857 64 N CB -0.687 37.840 38.487 0.066 0.000 0.997 64 N HN 0.332 nan 8.380 nan 0.000 0.426 65 T N 0.879 115.486 114.554 0.088 0.000 2.821 65 T HA -0.005 4.343 4.350 -0.004 0.000 0.267 65 T C 1.953 176.725 174.700 0.120 0.000 1.046 65 T CA 1.249 63.398 62.100 0.083 0.000 1.139 65 T CB -0.216 68.686 68.868 0.057 0.000 0.871 65 T HN 0.351 nan 8.240 nan 0.000 0.454 66 A N 1.333 124.246 122.820 0.154 0.000 1.968 66 A HA 0.009 4.327 4.320 -0.004 0.000 0.217 66 A C 2.275 180.076 177.584 0.361 0.000 1.169 66 A CA 1.236 53.410 52.037 0.229 0.000 0.638 66 A CB -0.479 18.630 19.000 0.182 0.000 0.812 66 A HN 0.364 nan 8.150 nan 0.000 0.446 67 R N -0.335 120.405 120.500 0.400 0.000 2.081 67 R HA -0.119 4.218 4.340 -0.004 0.000 0.235 67 R C 2.265 178.630 176.300 0.109 0.000 1.131 67 R CA 1.384 57.625 56.100 0.235 0.000 0.960 67 R CB -0.329 30.072 30.300 0.168 0.000 0.856 67 R HN 0.456 nan 8.270 nan 0.000 0.436 68 A N -0.205 122.679 122.820 0.108 0.000 1.930 68 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 68 A C 2.147 179.772 177.584 0.068 0.000 1.175 68 A CA 1.649 53.727 52.037 0.069 0.000 0.627 68 A CB -0.336 18.699 19.000 0.059 0.000 0.815 68 A HN 0.372 nan 8.150 nan 0.000 0.443 69 S N -0.248 115.510 115.700 0.096 0.000 2.356 69 S HA -0.119 4.348 4.470 -0.004 0.000 0.223 69 S C 1.772 176.423 174.600 0.085 0.000 1.032 69 S CA 1.525 59.780 58.200 0.092 0.000 1.005 69 S CB -0.370 62.904 63.200 0.123 0.000 0.867 69 S HN 0.388 nan 8.310 nan 0.000 0.449 70 L N 1.475 122.767 121.223 0.115 0.000 2.046 70 L HA -0.021 4.317 4.340 -0.004 0.000 0.208 70 L C 2.577 179.461 176.870 0.025 0.000 1.077 70 L CA 1.616 56.509 54.840 0.088 0.000 0.747 70 L CB -0.972 41.148 42.059 0.100 0.000 0.896 70 L HN 0.300 nan 8.230 nan 0.000 0.432 71 A N -0.804 122.030 122.820 0.024 0.000 1.930 71 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 71 A C 2.411 179.986 177.584 -0.015 0.000 1.175 71 A CA 1.893 53.936 52.037 0.011 0.000 0.627 71 A CB -0.480 18.536 19.000 0.027 0.000 0.815 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 K N -0.754 119.644 120.400 -0.004 0.000 2.057 72 K HA -0.093 4.225 4.320 -0.004 0.000 0.206 72 K C 2.083 178.658 176.600 -0.042 0.000 1.050 72 K CA 1.569 57.846 56.287 -0.017 0.000 0.935 72 K CB -0.260 32.239 32.500 -0.002 0.000 0.715 72 K HN 0.487 nan 8.250 nan 0.000 0.439 73 M N 1.203 120.776 119.600 -0.045 0.000 2.202 73 M HA -0.128 4.350 4.480 -0.004 0.000 0.262 73 M C 1.530 177.760 176.300 -0.117 0.000 1.063 73 M CA 1.676 56.924 55.300 -0.086 0.000 1.097 73 M CB -0.055 32.473 32.600 -0.119 0.000 1.382 73 M HN 0.359 nan 8.290 nan 0.000 0.413 74 I N -4.067 116.429 120.570 -0.124 0.000 3.941 74 I HA 0.442 4.610 4.170 -0.004 0.000 0.335 74 I C 0.928 176.935 176.117 -0.183 0.000 1.402 74 I CA 0.337 61.534 61.300 -0.172 0.000 1.112 74 I CB -0.283 37.583 38.000 -0.223 0.000 1.043 74 I HN 0.404 nan 8.210 nan 0.000 0.395 75 G N 1.333 110.059 108.800 -0.123 0.000 2.160 75 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.251 75 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.251 75 G C 0.394 175.233 174.900 -0.103 0.000 1.008 75 G CA 0.070 45.108 45.100 -0.104 0.000 0.724 75 G HN 0.853 nan 8.290 nan 0.000 0.514 76 G N -1.050 107.694 108.800 -0.094 0.000 2.795 76 G HA2 0.703 4.661 3.960 -0.004 0.000 0.267 76 G HA3 0.703 4.661 3.960 -0.004 0.000 0.267 76 G C -0.218 174.708 174.900 0.042 0.000 1.362 76 G CA -0.740 44.358 45.100 -0.004 0.000 1.048 76 G HN 0.401 nan 8.290 nan 0.000 0.547 77 K N 0.074 120.528 120.400 0.089 0.000 2.208 77 K HA 0.369 4.687 4.320 -0.004 0.000 0.247 77 K C -1.824 174.800 176.600 0.040 0.000 0.953 77 K CA -1.654 54.661 56.287 0.047 0.000 0.837 77 K CB 2.704 35.224 32.500 0.033 0.000 1.131 77 K HN 0.022 nan 8.250 nan 0.000 0.431 78 P HA -0.262 nan 4.420 nan 0.000 0.216 78 P C 0.794 178.089 177.300 -0.010 0.000 1.153 78 P CA 1.295 64.402 63.100 0.012 0.000 0.858 78 P CB 0.191 31.906 31.700 0.025 0.000 0.789 79 Q N -1.010 118.785 119.800 -0.008 0.000 2.488 79 Q HA -0.106 4.232 4.340 -0.004 0.000 0.211 79 Q C 0.408 176.367 176.000 -0.069 0.000 0.967 79 Q CA 1.153 56.945 55.803 -0.019 0.000 0.926 79 Q CB -0.710 28.024 28.738 -0.007 0.000 0.992 79 Q HN 0.310 nan 8.270 nan 0.000 0.506 80 D N 0.547 120.902 120.400 -0.074 0.000 2.339 80 D HA 0.144 4.782 4.640 -0.004 0.000 0.217 80 D C 0.158 176.354 176.300 -0.173 0.000 1.050 80 D CA 0.102 53.994 54.000 -0.180 0.000 0.856 80 D CB 0.569 41.293 40.800 -0.127 0.000 0.922 80 D HN 0.217 nan 8.370 nan 0.000 0.518 81 I N 1.706 122.200 120.570 -0.126 0.000 2.336 81 I HA 0.327 4.495 4.170 -0.004 0.000 0.292 81 I C 0.268 176.214 176.117 -0.285 0.000 0.991 81 I CA -0.648 60.535 61.300 -0.195 0.000 1.227 81 I CB 1.425 39.277 38.000 -0.246 0.000 1.366 81 I HN -0.277 nan 8.210 nan 0.000 0.466 82 I N 5.936 126.349 120.570 -0.260 0.000 2.436 82 I HA 0.320 4.488 4.170 -0.004 0.000 0.289 82 I C -0.512 175.486 176.117 -0.199 0.000 1.010 82 I CA -0.597 60.595 61.300 -0.181 0.000 1.098 82 I CB 1.614 39.572 38.000 -0.070 0.000 1.266 82 I HN 0.204 nan 8.210 nan 0.000 0.434 83 F N 4.067 124.059 119.950 0.070 0.000 2.429 83 F HA 0.431 4.955 4.527 -0.004 0.000 0.348 83 F C 1.051 176.885 175.800 0.056 0.000 1.109 83 F CA -0.178 57.862 58.000 0.066 0.000 1.232 83 F CB 1.272 40.307 39.000 0.058 0.000 1.157 83 F HN 0.449 nan 8.300 nan 0.000 0.564 84 T N -2.605 112.109 114.554 0.266 0.000 2.804 84 T HA 0.331 4.679 4.350 -0.004 0.000 0.290 84 T C 0.666 175.445 174.700 0.132 0.000 1.099 84 T CA -0.143 62.050 62.100 0.156 0.000 1.011 84 T CB 1.183 70.112 68.868 0.103 0.000 1.291 84 T HN 0.435 nan 8.240 nan 0.000 0.523 85 S N -1.046 114.703 115.700 0.080 0.000 2.561 85 S HA 0.520 4.988 4.470 -0.004 0.000 0.225 85 S C 1.116 175.748 174.600 0.053 0.000 0.977 85 S CA 0.273 58.505 58.200 0.054 0.000 0.926 85 S CB -0.894 62.323 63.200 0.029 0.000 0.769 85 S HN 1.753 nan 8.310 nan 0.000 0.533 86 G N -0.731 108.112 108.800 0.073 0.000 2.341 86 G HA2 0.399 4.356 3.960 -0.004 0.000 0.293 86 G HA3 0.399 4.356 3.960 -0.004 0.000 0.293 86 G C 0.360 175.308 174.900 0.081 0.000 1.298 86 G CA -0.241 44.907 45.100 0.080 0.000 0.868 86 G HN 0.393 nan 8.290 nan 0.000 0.540 87 G N -1.009 107.839 108.800 0.080 0.000 2.422 87 G HA2 0.117 4.074 3.960 -0.004 0.000 0.218 87 G HA3 0.117 4.074 3.960 -0.004 0.000 0.218 87 G C 1.708 176.636 174.900 0.046 0.000 1.140 87 G CA 2.473 47.607 45.100 0.056 0.000 0.775 87 G HN 0.909 nan 8.290 nan 0.000 0.545 88 T N 0.388 114.972 114.554 0.051 0.000 2.684 88 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 88 T C 2.100 176.821 174.700 0.035 0.000 1.036 88 T CA 1.546 63.681 62.100 0.059 0.000 1.148 88 T CB -0.153 68.755 68.868 0.068 0.000 0.863 88 T HN 0.545 nan 8.240 nan 0.000 0.436 89 E N 0.645 120.863 120.200 0.030 0.000 2.077 89 E HA -0.130 4.218 4.350 -0.004 0.000 0.193 89 E C 2.357 178.964 176.600 0.011 0.000 0.989 89 E CA 1.241 57.650 56.400 0.014 0.000 0.800 89 E CB -0.085 29.626 29.700 0.019 0.000 0.746 89 E HN 0.339 nan 8.360 nan 0.000 0.452 90 S N 1.006 116.726 115.700 0.034 0.000 2.370 90 S HA -0.157 4.311 4.470 -0.004 0.000 0.226 90 S C 1.693 176.282 174.600 -0.018 0.000 1.033 90 S CA 1.291 59.510 58.200 0.031 0.000 1.011 90 S CB -0.363 62.885 63.200 0.081 0.000 0.852 90 S HN 0.329 nan 8.310 nan 0.000 0.457 91 N N 1.780 120.482 118.700 0.003 0.000 2.142 91 N HA 0.021 4.759 4.740 -0.004 0.000 0.186 91 N C 1.461 176.917 175.510 -0.090 0.000 1.023 91 N CA 0.805 53.829 53.050 -0.044 0.000 0.852 91 N CB -0.678 37.840 38.487 0.051 0.000 0.998 91 N HN 0.449 nan 8.380 nan 0.000 0.424 92 N N 0.759 119.435 118.700 -0.041 0.000 2.223 92 N HA -0.137 4.601 4.740 -0.004 0.000 0.185 92 N C 1.701 177.188 175.510 -0.039 0.000 1.016 92 N CA 0.514 53.539 53.050 -0.042 0.000 0.863 92 N CB -0.091 38.377 38.487 -0.031 0.000 0.983 92 N HN 0.121 nan 8.380 nan 0.000 0.429 93 L N 1.416 122.609 121.223 -0.050 0.000 2.046 93 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 93 L C 2.080 178.904 176.870 -0.078 0.000 1.077 93 L CA 1.294 56.119 54.840 -0.026 0.000 0.747 93 L CB -0.527 41.517 42.059 -0.024 0.000 0.896 93 L HN -0.128 nan 8.230 nan 0.000 0.432 94 V N -0.177 119.591 119.914 -0.243 0.000 2.358 94 V HA -0.290 3.828 4.120 -0.004 0.000 0.246 94 V C 2.511 178.414 176.094 -0.318 0.000 1.047 94 V CA 2.148 64.145 62.300 -0.505 0.000 1.035 94 V CB -0.489 30.806 31.823 -0.881 0.000 0.658 94 V HN 0.419 nan 8.190 nan 0.000 0.452 95 I N -0.210 120.248 120.570 -0.188 0.000 2.142 95 I HA -0.301 3.867 4.170 -0.004 0.000 0.240 95 I C 2.580 178.728 176.117 0.051 0.000 1.078 95 I CA 2.235 63.506 61.300 -0.048 0.000 1.343 95 I CB -0.593 37.303 38.000 -0.173 0.000 1.046 95 I HN 0.409 nan 8.210 nan 0.000 0.405 96 H N 0.277 119.321 119.070 -0.043 0.000 2.352 96 H HA -0.207 4.347 4.556 -0.004 0.000 0.299 96 H C 2.445 177.792 175.328 0.031 0.000 1.097 96 H CA 2.129 58.180 56.048 0.006 0.000 1.311 96 H CB -0.099 29.669 29.762 0.009 0.000 1.377 96 H HN 0.200 nan 8.280 nan 0.000 0.504 97 S N -1.385 114.335 115.700 0.034 0.000 2.382 97 S HA -0.160 4.307 4.470 -0.004 0.000 0.228 97 S C 2.088 176.695 174.600 0.012 0.000 1.027 97 S CA 1.705 59.939 58.200 0.057 0.000 0.991 97 S CB -0.562 62.704 63.200 0.111 0.000 0.823 97 S HN 0.650 nan 8.310 nan 0.000 0.469 98 T N 1.502 116.041 114.554 -0.026 0.000 2.821 98 T HA -0.024 4.324 4.350 -0.004 0.000 0.267 98 T C 1.818 176.477 174.700 -0.069 0.000 1.046 98 T CA 1.389 63.471 62.100 -0.031 0.000 1.139 98 T CB -0.385 68.454 68.868 -0.048 0.000 0.871 98 T HN 0.271 nan 8.240 nan 0.000 0.454 99 V N 1.511 121.388 119.914 -0.062 0.000 2.295 99 V HA -0.170 3.948 4.120 -0.004 0.000 0.246 99 V C 2.642 178.507 176.094 -0.383 0.000 1.049 99 V CA 1.618 63.807 62.300 -0.185 0.000 1.024 99 V CB -0.530 31.194 31.823 -0.165 0.000 0.648 99 V HN 0.376 nan 8.190 nan 0.000 0.447 100 R N -0.809 119.438 120.500 -0.422 0.000 2.091 100 R HA -0.223 4.115 4.340 -0.004 0.000 0.238 100 R C 2.432 178.360 176.300 -0.621 0.000 1.136 100 R CA 1.824 57.618 56.100 -0.510 0.000 0.959 100 R CB -1.021 28.967 30.300 -0.521 0.000 0.856 100 R HN 0.594 nan 8.270 nan 0.000 0.437 101 C N 0.375 119.378 119.300 -0.496 0.000 2.413 101 C HA -0.148 4.310 4.460 -0.004 0.000 0.276 101 C C 2.467 177.380 174.990 -0.128 0.000 1.248 101 C CA 0.537 59.378 59.018 -0.296 0.000 1.742 101 C CB -1.191 26.628 27.740 0.130 0.000 2.017 101 C HN 0.511 nan 8.230 nan 0.000 0.481 102 F N 0.886 120.716 119.950 -0.201 0.000 2.102 102 F HA -0.104 4.421 4.527 -0.004 0.000 0.298 102 F C 2.402 178.196 175.800 -0.011 0.000 1.105 102 F CA 2.342 60.279 58.000 -0.105 0.000 1.239 102 F CB -0.901 38.025 39.000 -0.123 0.000 0.991 102 F HN 0.425 nan 8.300 nan 0.000 0.474 103 H N -0.842 118.197 119.070 -0.052 0.000 2.456 103 H HA -0.102 4.452 4.556 -0.003 0.000 0.296 103 H C 1.660 176.868 175.328 -0.200 0.000 1.079 103 H CA 0.905 56.874 56.048 -0.133 0.000 1.322 103 H CB 0.046 29.780 29.762 -0.046 0.000 1.388 103 H HN 0.357 nan 8.280 nan 0.000 0.538 104 E N 0.846 120.971 120.200 -0.126 0.000 2.435 104 E HA -0.006 4.341 4.350 -0.004 0.000 0.195 104 E C 0.529 177.073 176.600 -0.095 0.000 1.029 104 E CA 0.239 56.575 56.400 -0.106 0.000 0.865 104 E CB 0.355 29.977 29.700 -0.131 0.000 0.833 104 E HN 0.621 nan 8.360 nan 0.000 0.510 123 R N 3.769 124.320 120.500 0.085 0.000 2.664 123 R HA 0.639 4.977 4.340 -0.004 0.000 0.286 123 R C -2.493 173.484 176.300 -0.538 0.000 0.967 123 R CA -2.179 53.886 56.100 -0.058 0.000 0.933 123 R CB 1.494 31.788 30.300 -0.010 0.000 1.146 123 R HN 0.338 nan 8.270 nan 0.000 0.468 124 P HA -0.001 nan 4.420 nan 0.000 0.274 124 P C -1.245 175.798 177.300 -0.428 0.000 1.231 124 P CA 0.092 62.487 63.100 -1.175 0.000 0.790 124 P CB 0.856 32.011 31.700 -0.909 0.000 0.951 125 H N 1.910 120.684 119.070 -0.494 0.000 2.524 125 H HA 0.465 5.018 4.556 -0.003 0.000 0.353 125 H C -1.350 173.782 175.328 -0.327 0.000 1.136 125 H CA -0.644 55.260 56.048 -0.240 0.000 1.193 125 H CB 0.758 30.419 29.762 -0.168 0.000 1.558 125 H HN 0.183 nan 8.280 nan 0.000 0.515 126 F N 3.570 123.057 119.950 -0.772 0.000 2.546 126 F HA 0.472 4.997 4.527 -0.004 0.000 0.320 126 F C -0.054 175.281 175.800 -0.775 0.000 1.076 126 F CA -0.758 56.868 58.000 -0.623 0.000 0.928 126 F CB 1.736 40.490 39.000 -0.409 0.000 1.189 126 F HN 0.343 nan 8.300 nan 0.000 0.465 127 I N 1.527 121.938 120.570 -0.265 0.000 2.436 127 I HA 0.510 4.678 4.170 -0.004 0.000 0.289 127 I C -0.117 175.932 176.117 -0.113 0.000 1.010 127 I CA -0.152 61.028 61.300 -0.201 0.000 1.098 127 I CB 2.165 40.108 38.000 -0.095 0.000 1.266 127 I HN 0.634 nan 8.210 nan 0.000 0.434 128 T N 4.354 118.815 114.554 -0.155 0.000 2.618 128 T HA 0.611 4.959 4.350 -0.004 0.000 0.286 128 T C -1.104 173.588 174.700 -0.013 0.000 1.027 128 T CA -0.435 61.620 62.100 -0.075 0.000 1.063 128 T CB 1.320 70.121 68.868 -0.113 0.000 1.440 128 T HN 0.807 nan 8.240 nan 0.000 0.505 129 C N 0.097 119.434 119.300 0.061 0.000 3.028 129 C HA 0.820 5.278 4.460 -0.004 0.000 0.338 129 C C 1.898 176.996 174.990 0.179 0.000 1.366 129 C CA 0.317 59.396 59.018 0.101 0.000 1.610 129 C CB 0.473 28.248 27.740 0.059 0.000 2.063 129 C HN 1.009 nan 8.230 nan 0.000 0.463 130 T N -1.239 113.403 114.554 0.147 0.000 3.194 130 T HA 0.077 4.425 4.350 -0.004 0.000 0.251 130 T C 0.714 175.464 174.700 0.083 0.000 1.132 130 T CA 0.933 63.112 62.100 0.131 0.000 1.028 130 T CB -0.784 68.132 68.868 0.080 0.000 0.976 130 T HN 1.648 nan 8.240 nan 0.000 0.535 131 V N -2.730 117.233 119.914 0.082 0.000 3.070 131 V HA 0.426 4.544 4.120 -0.004 0.000 0.345 131 V C 0.108 176.259 176.094 0.096 0.000 1.403 131 V CA -1.007 61.335 62.300 0.070 0.000 1.155 131 V CB -0.143 31.706 31.823 0.043 0.000 1.140 131 V HN 0.137 nan 8.190 nan 0.000 0.505 132 E N 1.432 121.704 120.200 0.120 0.000 2.408 132 E HA 0.140 4.488 4.350 -0.004 0.000 0.259 132 E C 0.035 176.734 176.600 0.165 0.000 1.110 132 E CA -0.017 56.469 56.400 0.144 0.000 0.929 132 E CB 0.577 30.372 29.700 0.159 0.000 0.971 132 E HN 0.612 nan 8.360 nan 0.000 0.438 133 H N 1.576 120.692 119.070 0.078 0.000 2.757 133 H HA -0.057 4.497 4.556 -0.003 0.000 0.370 133 H C 0.321 175.695 175.328 0.077 0.000 1.172 133 H CA -0.005 56.082 56.048 0.065 0.000 1.426 133 H CB 0.892 30.682 29.762 0.046 0.000 1.438 133 H HN 0.355 nan 8.280 nan 0.000 0.612 134 D N 1.421 121.590 120.400 -0.385 0.000 2.190 134 D HA -0.173 4.464 4.640 -0.004 0.000 0.200 134 D C 1.924 178.247 176.300 0.038 0.000 0.992 134 D CA 1.757 55.667 54.000 -0.151 0.000 0.854 134 D CB -0.163 40.497 40.800 -0.233 0.000 0.936 134 D HN 0.558 nan 8.370 nan 0.000 0.462 135 S N -0.819 115.028 115.700 0.245 0.000 2.607 135 S HA 0.019 4.486 4.470 -0.004 0.000 0.224 135 S C 1.572 176.258 174.600 0.144 0.000 0.969 135 S CA 0.043 58.374 58.200 0.218 0.000 0.927 135 S CB 0.191 63.555 63.200 0.272 0.000 0.772 135 S HN 0.098 nan 8.310 nan 0.000 0.533 136 I N 0.942 121.605 120.570 0.154 0.000 3.673 136 I HA 0.264 4.432 4.170 -0.004 0.000 0.281 136 I C 2.565 178.745 176.117 0.105 0.000 1.182 136 I CA 0.217 61.581 61.300 0.107 0.000 1.391 136 I CB -0.829 37.257 38.000 0.143 0.000 1.383 136 I HN 0.302 nan 8.210 nan 0.000 0.456 137 R N 1.425 122.012 120.500 0.145 0.000 2.080 137 R HA -0.131 4.207 4.340 -0.004 0.000 0.236 137 R C 2.296 178.679 176.300 0.139 0.000 1.137 137 R CA 1.608 57.825 56.100 0.195 0.000 0.943 137 R CB -0.202 30.170 30.300 0.121 0.000 0.846 137 R HN 0.237 nan 8.270 nan 0.000 0.431 138 L N 0.724 121.991 121.223 0.073 0.000 2.093 138 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 138 L C -0.688 176.222 176.870 0.067 0.000 1.085 138 L CA 0.769 55.641 54.840 0.054 0.000 0.755 138 L CB -1.277 40.797 42.059 0.025 0.000 0.904 138 L HN 0.273 nan 8.230 nan 0.000 0.435 139 P HA -0.154 nan 4.420 nan 0.000 0.219 139 P C 1.904 179.211 177.300 0.011 0.000 1.150 139 P CA 1.384 64.496 63.100 0.020 0.000 0.814 139 P CB 0.109 31.792 31.700 -0.029 0.000 0.787 140 L N -0.220 120.988 121.223 -0.024 0.000 2.056 140 L HA -0.107 4.231 4.340 -0.004 0.000 0.207 140 L C 2.662 179.605 176.870 0.121 0.000 1.078 140 L CA 1.467 56.256 54.840 -0.085 0.000 0.749 140 L CB -0.952 41.014 42.059 -0.154 0.000 0.901 140 L HN -0.029 nan 8.230 nan 0.000 0.433 141 E N -0.649 119.689 120.200 0.229 0.000 2.077 141 E HA -0.288 4.060 4.350 -0.004 0.000 0.193 141 E C 2.036 178.701 176.600 0.107 0.000 0.989 141 E CA 1.449 57.947 56.400 0.162 0.000 0.800 141 E CB -0.184 29.538 29.700 0.037 0.000 0.746 141 E HN 0.509 nan 8.360 nan 0.000 0.452 142 H N 0.870 119.950 119.070 0.016 0.000 2.387 142 H HA -0.078 4.476 4.556 -0.004 0.000 0.299 142 H C 1.983 177.314 175.328 0.005 0.000 1.099 142 H CA 1.407 57.458 56.048 0.006 0.000 1.315 142 H CB -0.118 29.644 29.762 -0.000 0.000 1.380 142 H HN 0.050 nan 8.280 nan 0.000 0.513 143 L N -0.550 120.637 121.223 -0.059 0.000 2.046 143 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 143 L C 2.489 179.310 176.870 -0.081 0.000 1.077 143 L CA 1.057 55.836 54.840 -0.102 0.000 0.747 143 L CB -0.407 41.596 42.059 -0.094 0.000 0.896 143 L HN 0.247 nan 8.230 nan 0.000 0.432 144 V N -0.058 119.840 119.914 -0.026 0.000 2.295 144 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 144 V C 2.351 178.432 176.094 -0.023 0.000 1.049 144 V CA 1.851 64.159 62.300 0.014 0.000 1.024 144 V CB -0.478 31.401 31.823 0.093 0.000 0.648 144 V HN 0.452 nan 8.190 nan 0.000 0.447 145 E N 0.052 120.221 120.200 -0.052 0.000 2.085 145 E HA -0.244 4.103 4.350 -0.004 0.000 0.194 145 E C 1.705 178.248 176.600 -0.096 0.000 0.994 145 E CA 1.564 57.927 56.400 -0.063 0.000 0.801 145 E CB -0.201 29.463 29.700 -0.061 0.000 0.743 145 E HN 0.558 nan 8.360 nan 0.000 0.453 146 D N -0.194 120.095 120.400 -0.184 0.000 2.363 146 D HA -0.040 4.598 4.640 -0.004 0.000 0.226 146 D C 0.101 176.359 176.300 -0.071 0.000 1.020 146 D CA 0.379 54.284 54.000 -0.158 0.000 0.892 146 D CB 0.129 40.760 40.800 -0.281 0.000 0.900 146 D HN 0.079 nan 8.370 nan 0.000 0.531 147 Q N -1.509 118.264 119.800 -0.045 0.000 2.489 147 Q HA -0.187 4.151 4.340 -0.004 0.000 0.259 147 Q C 0.757 176.766 176.000 0.015 0.000 0.934 147 Q CA 0.042 55.841 55.803 -0.006 0.000 1.131 147 Q CB -1.313 27.424 28.738 -0.000 0.000 1.472 147 Q HN 0.199 nan 8.270 nan 0.000 0.560 148 V N -1.646 118.275 119.914 0.011 0.000 2.725 148 V HA 0.262 4.380 4.120 -0.004 0.000 0.247 148 V C 0.810 176.946 176.094 0.070 0.000 1.058 148 V CA 1.571 63.905 62.300 0.057 0.000 1.080 148 V CB 0.579 32.429 31.823 0.045 0.000 0.713 148 V HN 0.472 nan 8.190 nan 0.000 0.465 149 A N -0.749 122.100 122.820 0.048 0.000 2.593 149 A HA 0.719 5.037 4.320 -0.004 0.000 0.290 149 A C -1.107 176.523 177.584 0.077 0.000 1.126 149 A CA -0.676 51.405 52.037 0.073 0.000 0.695 149 A CB 1.362 20.477 19.000 0.191 0.000 1.290 149 A HN 0.235 nan 8.150 nan 0.000 0.414 150 E N -0.298 119.971 120.200 0.115 0.000 2.207 150 E HA 0.628 4.976 4.350 -0.004 0.000 0.270 150 E C -1.423 175.300 176.600 0.204 0.000 0.927 150 E CA -0.801 55.696 56.400 0.162 0.000 0.799 150 E CB 2.344 32.145 29.700 0.168 0.000 1.172 150 E HN 0.369 nan 8.360 nan 0.000 0.404 151 V N 1.724 121.712 119.914 0.123 0.000 2.808 151 V HA 0.287 4.405 4.120 -0.004 0.000 0.308 151 V C -0.571 175.472 176.094 -0.086 0.000 1.099 151 V CA -0.828 61.397 62.300 -0.125 0.000 0.920 151 V CB 2.314 33.898 31.823 -0.399 0.000 1.014 151 V HN 0.688 nan 8.190 nan 0.000 0.425 152 T N 4.881 119.358 114.554 -0.128 0.000 2.756 152 T HA 0.552 4.900 4.350 -0.004 0.000 0.290 152 T C -0.553 174.037 174.700 -0.183 0.000 0.985 152 T CA 0.024 62.131 62.100 0.012 0.000 0.955 152 T CB 0.205 69.174 68.868 0.167 0.000 0.930 152 T HN 0.331 nan 8.240 nan 0.000 0.451 153 F N 2.956 122.933 119.950 0.044 0.000 2.351 153 F HA 0.303 4.828 4.527 -0.004 0.000 0.362 153 F C 0.570 176.387 175.800 0.028 0.000 1.131 153 F CA -0.908 57.107 58.000 0.026 0.000 1.187 153 F CB 0.213 39.221 39.000 0.014 0.000 1.434 153 F HN 0.227 nan 8.300 nan 0.000 0.553 154 V N 5.566 125.549 119.914 0.114 0.000 2.485 154 V HA 0.044 4.161 4.120 -0.004 0.000 0.287 154 V C -1.853 174.293 176.094 0.086 0.000 1.022 154 V CA -1.346 61.006 62.300 0.086 0.000 1.067 154 V CB 0.169 32.022 31.823 0.049 0.000 0.967 154 V HN 0.393 nan 8.190 nan 0.000 0.479 155 P HA 0.185 nan 4.420 nan 0.000 0.271 155 P C -0.312 177.005 177.300 0.029 0.000 1.218 155 P CA -0.107 63.025 63.100 0.053 0.000 0.780 155 P CB 0.662 32.387 31.700 0.041 0.000 0.901 156 V N -0.108 119.814 119.914 0.013 0.000 2.953 156 V HA 0.336 4.453 4.120 -0.004 0.000 0.304 156 V C 0.515 176.596 176.094 -0.022 0.000 1.073 156 V CA -0.549 61.739 62.300 -0.019 0.000 1.064 156 V CB 0.911 32.702 31.823 -0.054 0.000 1.047 156 V HN 0.543 nan 8.190 nan 0.000 0.478 157 S N 1.711 117.386 115.700 -0.041 0.000 2.516 157 S HA 0.164 4.632 4.470 -0.004 0.000 0.282 157 S C 0.910 175.504 174.600 -0.010 0.000 1.286 157 S CA -0.327 57.861 58.200 -0.019 0.000 1.066 157 S CB 0.183 63.370 63.200 -0.020 0.000 0.884 157 S HN 0.840 nan 8.310 nan 0.000 0.491 158 K N 3.755 124.174 120.400 0.032 0.000 2.555 158 K HA 0.029 4.347 4.320 -0.004 0.000 0.193 158 K C 1.166 177.848 176.600 0.137 0.000 1.032 158 K CA 0.343 56.677 56.287 0.077 0.000 1.004 158 K CB -0.042 32.497 32.500 0.065 0.000 0.804 158 K HN 0.479 nan 8.250 nan 0.000 0.496 159 V N 1.694 121.679 119.914 0.118 0.000 2.521 159 V HA -0.128 3.990 4.120 -0.004 0.000 0.239 159 V C 1.293 177.544 176.094 0.262 0.000 1.053 159 V CA 1.443 63.837 62.300 0.158 0.000 1.073 159 V CB -0.044 31.834 31.823 0.092 0.000 0.746 159 V HN 0.425 nan 8.190 nan 0.000 0.476 160 N N 0.044 118.815 118.700 0.119 0.000 2.187 160 N HA 0.197 4.935 4.740 -0.004 0.000 0.212 160 N C 1.276 176.455 175.510 -0.551 0.000 1.152 160 N CA 0.646 53.731 53.050 0.059 0.000 0.872 160 N CB 0.604 39.114 38.487 0.039 0.000 1.025 160 N HN 0.399 nan 8.380 nan 0.000 0.514 161 G N -0.033 108.320 108.800 -0.746 0.000 2.187 161 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.261 161 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.261 161 G C -0.296 174.297 174.900 -0.512 0.000 1.000 161 G CA 0.801 45.302 45.100 -0.998 0.000 0.718 161 G HN 0.705 nan 8.290 nan 0.000 0.519 162 Q N -0.537 119.078 119.800 -0.309 0.000 2.309 162 Q HA 0.651 4.988 4.340 -0.004 0.000 0.264 162 Q C 0.201 176.142 176.000 -0.097 0.000 1.008 162 Q CA -0.831 54.870 55.803 -0.170 0.000 0.853 162 Q CB 2.203 30.866 28.738 -0.124 0.000 1.314 162 Q HN 0.385 nan 8.270 nan 0.000 0.448 163 V N 2.415 122.292 119.914 -0.061 0.000 2.811 163 V HA 0.369 4.487 4.120 -0.004 0.000 0.302 163 V C -0.347 175.735 176.094 -0.020 0.000 1.063 163 V CA 0.805 63.088 62.300 -0.027 0.000 1.088 163 V CB 1.058 32.876 31.823 -0.008 0.000 0.982 163 V HN 0.938 nan 8.190 nan 0.000 0.485 164 E N 4.399 124.594 120.200 -0.008 0.000 2.197 164 E HA 0.441 4.789 4.350 -0.004 0.000 0.281 164 E C 0.620 177.222 176.600 0.004 0.000 0.995 164 E CA 0.111 56.509 56.400 -0.002 0.000 0.808 164 E CB 1.512 31.214 29.700 0.003 0.000 1.093 164 E HN 0.743 nan 8.360 nan 0.000 0.394 165 V N 1.978 121.894 119.914 0.004 0.000 2.392 165 V HA -0.257 3.861 4.120 -0.004 0.000 0.249 165 V C 2.150 178.250 176.094 0.011 0.000 1.059 165 V CA 2.353 64.657 62.300 0.007 0.000 1.051 165 V CB -0.646 31.180 31.823 0.006 0.000 0.658 165 V HN 0.850 nan 8.190 nan 0.000 0.455 166 E N 0.219 120.426 120.200 0.011 0.000 2.110 166 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 166 E C 1.909 178.519 176.600 0.017 0.000 0.988 166 E CA 1.397 57.805 56.400 0.013 0.000 0.804 166 E CB -0.385 29.323 29.700 0.012 0.000 0.745 166 E HN 0.572 nan 8.360 nan 0.000 0.458 167 D N -0.071 120.339 120.400 0.017 0.000 2.178 167 D HA -0.095 4.543 4.640 -0.004 0.000 0.201 167 D C 1.788 178.105 176.300 0.028 0.000 0.980 167 D CA 0.738 54.752 54.000 0.023 0.000 0.842 167 D CB -0.054 40.760 40.800 0.023 0.000 0.948 167 D HN 0.209 nan 8.370 nan 0.000 0.472 168 I N 0.149 120.733 120.570 0.024 0.000 2.233 168 I HA -0.186 3.982 4.170 -0.004 0.000 0.243 168 I C 2.107 178.242 176.117 0.031 0.000 1.093 168 I CA 0.417 61.733 61.300 0.026 0.000 1.380 168 I CB 0.003 38.015 38.000 0.020 0.000 1.067 168 I HN 0.027 nan 8.210 nan 0.000 0.413 169 L N 0.731 121.968 121.223 0.025 0.000 2.046 169 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 169 L C 2.813 179.698 176.870 0.026 0.000 1.077 169 L CA 2.039 56.893 54.840 0.024 0.000 0.747 169 L CB -1.597 40.473 42.059 0.018 0.000 0.896 169 L HN 0.244 nan 8.230 nan 0.000 0.432 170 A N -0.385 122.450 122.820 0.025 0.000 2.070 170 A HA -0.035 4.283 4.320 -0.004 0.000 0.220 170 A C 2.304 179.905 177.584 0.029 0.000 1.159 170 A CA 1.435 53.486 52.037 0.022 0.000 0.656 170 A CB -0.380 18.632 19.000 0.020 0.000 0.800 170 A HN 0.396 nan 8.150 nan 0.000 0.453 171 A N -0.729 122.119 122.820 0.046 0.000 2.218 171 A HA 0.425 4.743 4.320 -0.004 0.000 0.209 171 A C 0.824 178.470 177.584 0.103 0.000 1.168 171 A CA 0.078 52.160 52.037 0.075 0.000 0.804 171 A CB -0.298 18.765 19.000 0.105 0.000 0.834 171 A HN 0.218 nan 8.150 nan 0.000 0.482 172 V N 1.607 121.566 119.914 0.074 0.000 2.655 172 V HA 0.155 4.273 4.120 -0.004 0.000 0.300 172 V C 0.553 176.661 176.094 0.025 0.000 1.044 172 V CA 0.335 62.681 62.300 0.077 0.000 1.095 172 V CB 0.285 32.138 31.823 0.049 0.000 0.952 172 V HN 0.577 nan 8.190 nan 0.000 0.485 173 R N 4.196 124.705 120.500 0.014 0.000 2.912 173 R HA 0.411 4.749 4.340 -0.004 0.000 0.262 173 R C -2.117 174.182 176.300 -0.002 0.000 1.057 173 R CA -1.841 54.228 56.100 -0.051 0.000 0.981 173 R CB 0.686 30.868 30.300 -0.197 0.000 1.201 173 R HN 0.281 nan 8.270 nan 0.000 0.484 174 P HA -0.109 nan 4.420 nan 0.000 0.222 174 P C 0.795 178.138 177.300 0.071 0.000 1.147 174 P CA 1.296 64.415 63.100 0.033 0.000 0.790 174 P CB 0.208 31.927 31.700 0.031 0.000 0.780 175 T N -6.208 108.377 114.554 0.051 0.000 3.107 175 T HA 0.094 4.442 4.350 -0.004 0.000 0.249 175 T C 0.695 175.392 174.700 -0.005 0.000 1.096 175 T CA -0.065 62.074 62.100 0.065 0.000 1.012 175 T CB -1.086 67.764 68.868 -0.030 0.000 0.977 175 T HN -0.096 nan 8.240 nan 0.000 0.527 176 T N 1.592 116.185 114.554 0.065 0.000 2.867 176 T HA 0.164 4.511 4.350 -0.004 0.000 0.297 176 T C 0.880 175.544 174.700 -0.061 0.000 0.989 176 T CA -0.369 61.768 62.100 0.061 0.000 1.159 176 T CB 0.493 69.447 68.868 0.144 0.000 0.928 176 T HN 0.439 nan 8.240 nan 0.000 0.538 177 C N 3.219 122.375 119.300 -0.240 0.000 3.270 177 C HA 0.529 4.987 4.460 -0.004 0.000 0.369 177 C C 0.184 175.050 174.990 -0.207 0.000 1.326 177 C CA -0.438 58.457 59.018 -0.204 0.000 1.846 177 C CB -0.542 27.024 27.740 -0.290 0.000 2.534 177 C HN 0.738 nan 8.230 nan 0.000 0.649 178 L N 0.121 121.155 121.223 -0.316 0.000 2.513 178 L HA 0.701 5.039 4.340 -0.004 0.000 0.261 178 L C -1.407 175.423 176.870 -0.066 0.000 0.945 178 L CA -0.150 54.604 54.840 -0.144 0.000 0.848 178 L CB 1.655 43.610 42.059 -0.173 0.000 1.334 178 L HN -0.119 nan 8.230 nan 0.000 0.407 179 V N 3.025 122.959 119.914 0.033 0.000 2.398 179 V HA 0.643 4.761 4.120 -0.004 0.000 0.286 179 V C -0.177 175.986 176.094 0.113 0.000 1.026 179 V CA -0.307 62.020 62.300 0.045 0.000 0.868 179 V CB 1.667 33.515 31.823 0.041 0.000 0.982 179 V HN 0.823 nan 8.190 nan 0.000 0.443 180 T N 6.821 121.445 114.554 0.116 0.000 2.847 180 T HA 0.674 5.022 4.350 -0.004 0.000 0.291 180 T C -1.110 173.648 174.700 0.096 0.000 0.998 180 T CA -0.392 61.816 62.100 0.180 0.000 0.967 180 T CB 0.208 69.245 68.868 0.282 0.000 0.954 180 T HN 0.346 nan 8.240 nan 0.000 0.441 181 I N 6.292 126.892 120.570 0.050 0.000 2.534 181 I HA 0.337 4.505 4.170 -0.004 0.000 0.288 181 I C 0.466 176.575 176.117 -0.013 0.000 1.077 181 I CA -1.065 60.248 61.300 0.023 0.000 1.051 181 I CB 1.982 39.990 38.000 0.013 0.000 1.234 181 I HN 0.832 nan 8.210 nan 0.000 0.425 182 M N 4.662 124.265 119.600 0.006 0.000 2.249 182 M HA 0.116 4.594 4.480 -0.004 0.000 0.340 182 M C 0.478 176.766 176.300 -0.021 0.000 1.166 182 M CA 0.150 55.444 55.300 -0.009 0.000 1.115 182 M CB 1.104 33.722 32.600 0.030 0.000 1.606 182 M HN 0.536 nan 8.290 nan 0.000 0.448 183 L N 3.924 125.125 121.223 -0.036 0.000 2.027 183 L HA 0.262 4.599 4.340 -0.004 0.000 0.206 183 L C 0.586 177.448 176.870 -0.013 0.000 1.074 183 L CA 2.066 56.887 54.840 -0.031 0.000 0.745 183 L CB -0.448 41.587 42.059 -0.041 0.000 0.898 183 L HN 0.941 nan 8.230 nan 0.000 0.433 184 A N -0.447 122.372 122.820 -0.001 0.000 2.449 184 A HA 0.406 4.724 4.320 -0.004 0.000 0.302 184 A C -0.726 176.873 177.584 0.026 0.000 1.048 184 A CA -0.686 51.359 52.037 0.013 0.000 0.708 184 A CB 0.539 19.551 19.000 0.020 0.000 1.274 184 A HN 0.239 nan 8.150 nan 0.000 0.410 185 N N 1.505 120.224 118.700 0.031 0.000 2.514 185 N HA -0.016 4.722 4.740 -0.004 0.000 0.277 185 N C 0.479 176.029 175.510 0.066 0.000 1.126 185 N CA -0.121 52.958 53.050 0.049 0.000 0.978 185 N CB 0.834 39.345 38.487 0.040 0.000 1.106 185 N HN 0.776 nan 8.380 nan 0.000 0.461 186 N N 3.491 122.240 118.700 0.081 0.000 2.354 186 N HA -0.122 4.616 4.740 -0.004 0.000 0.179 186 N C 0.532 176.094 175.510 0.086 0.000 1.021 186 N CA 1.214 54.313 53.050 0.083 0.000 0.887 186 N CB -0.030 38.517 38.487 0.100 0.000 0.974 186 N HN 0.646 nan 8.380 nan 0.000 0.437 187 E N 0.040 120.297 120.200 0.095 0.000 2.140 187 E HA -0.022 4.326 4.350 -0.004 0.000 0.191 187 E C 1.447 178.116 176.600 0.114 0.000 0.973 187 E CA 1.487 57.946 56.400 0.098 0.000 0.829 187 E CB 0.085 29.848 29.700 0.105 0.000 0.781 187 E HN 0.626 nan 8.360 nan 0.000 0.466 188 T N -3.243 111.390 114.554 0.132 0.000 3.037 188 T HA 0.262 4.610 4.350 -0.004 0.000 0.252 188 T C 1.672 176.469 174.700 0.162 0.000 1.073 188 T CA 0.588 62.801 62.100 0.188 0.000 1.091 188 T CB 0.724 69.759 68.868 0.278 0.000 0.935 188 T HN 0.266 nan 8.240 nan 0.000 0.488 189 G N 1.083 109.951 108.800 0.113 0.000 2.176 189 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.253 189 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.253 189 G C 0.148 175.097 174.900 0.081 0.000 0.979 189 G CA -0.019 45.137 45.100 0.094 0.000 0.641 189 G HN 0.729 nan 8.290 nan 0.000 0.530 190 V N 2.862 122.821 119.914 0.075 0.000 2.599 190 V HA 0.200 4.318 4.120 -0.004 0.000 0.300 190 V C 1.185 177.282 176.094 0.004 0.000 1.034 190 V CA -0.107 62.207 62.300 0.024 0.000 1.115 190 V CB 0.879 32.642 31.823 -0.100 0.000 0.934 190 V HN 0.274 nan 8.190 nan 0.000 0.485 191 I N 6.174 126.748 120.570 0.006 0.000 2.371 191 I HA 0.286 4.453 4.170 -0.004 0.000 0.290 191 I C 0.333 176.440 176.117 -0.017 0.000 1.028 191 I CA -0.331 60.968 61.300 -0.002 0.000 1.345 191 I CB 1.164 39.167 38.000 0.005 0.000 1.407 191 I HN 0.490 nan 8.210 nan 0.000 0.501 192 M N 8.406 127.994 119.600 -0.020 0.000 2.291 192 M HA 0.311 4.789 4.480 -0.004 0.000 0.324 192 M C -1.961 174.329 176.300 -0.018 0.000 1.148 192 M CA -2.552 52.734 55.300 -0.023 0.000 1.104 192 M CB 0.262 32.850 32.600 -0.020 0.000 1.483 192 M HN 0.238 nan 8.290 nan 0.000 0.467 193 P HA 0.123 nan 4.420 nan 0.000 0.220 193 P C 0.755 178.049 177.300 -0.010 0.000 1.806 193 P CA -0.111 62.983 63.100 -0.011 0.000 0.976 193 P CB -0.273 31.422 31.700 -0.008 0.000 1.952 194 I N 0.292 120.853 120.570 -0.014 0.000 2.151 194 I HA -0.224 3.944 4.170 -0.004 0.000 0.243 194 I C 2.279 178.390 176.117 -0.010 0.000 1.080 194 I CA 1.427 62.718 61.300 -0.014 0.000 1.339 194 I CB -1.899 36.087 38.000 -0.025 0.000 1.039 194 I HN 0.127 nan 8.210 nan 0.000 0.409 195 S N 0.295 115.986 115.700 -0.014 0.000 2.365 195 S HA -0.245 4.223 4.470 -0.004 0.000 0.225 195 S C 1.959 176.555 174.600 -0.007 0.000 1.039 195 S CA 1.752 59.944 58.200 -0.013 0.000 1.033 195 S CB -0.205 62.985 63.200 -0.016 0.000 0.887 195 S HN 0.417 nan 8.310 nan 0.000 0.447 196 E N 1.130 121.328 120.200 -0.005 0.000 2.106 196 E HA -0.009 4.339 4.350 -0.004 0.000 0.192 196 E C 1.815 178.417 176.600 0.002 0.000 0.984 196 E CA 0.869 57.269 56.400 -0.001 0.000 0.806 196 E CB -0.328 29.372 29.700 -0.001 0.000 0.750 196 E HN 0.540 nan 8.360 nan 0.000 0.458 197 I N -0.113 120.459 120.570 0.003 0.000 2.179 197 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 197 I C 2.268 178.392 176.117 0.012 0.000 1.088 197 I CA 1.173 62.478 61.300 0.009 0.000 1.357 197 I CB -0.293 37.713 38.000 0.010 0.000 1.051 197 I HN 0.039 nan 8.210 nan 0.000 0.409 198 S N 0.178 115.885 115.700 0.010 0.000 2.368 198 S HA -0.190 4.278 4.470 -0.004 0.000 0.225 198 S C 2.075 176.681 174.600 0.009 0.000 1.030 198 S CA 1.183 59.391 58.200 0.013 0.000 0.999 198 S CB -0.328 62.877 63.200 0.009 0.000 0.844 198 S HN 0.353 nan 8.310 nan 0.000 0.459 199 R N 1.043 121.545 120.500 0.004 0.000 2.083 199 R HA -0.052 4.286 4.340 -0.004 0.000 0.237 199 R C 2.350 178.654 176.300 0.005 0.000 1.137 199 R CA 1.173 57.274 56.100 0.003 0.000 0.951 199 R CB -0.081 30.220 30.300 0.000 0.000 0.851 199 R HN 0.171 nan 8.270 nan 0.000 0.434 200 R N 0.325 120.829 120.500 0.007 0.000 2.092 200 R HA -0.047 4.291 4.340 -0.004 0.000 0.231 200 R C 2.226 178.533 176.300 0.011 0.000 1.119 200 R CA 0.838 56.943 56.100 0.009 0.000 0.970 200 R CB -0.364 29.941 30.300 0.009 0.000 0.864 200 R HN 0.333 nan 8.270 nan 0.000 0.440 201 I N 1.099 121.677 120.570 0.014 0.000 2.394 201 I HA -0.215 3.953 4.170 -0.004 0.000 0.251 201 I C 2.380 178.505 176.117 0.015 0.000 1.136 201 I CA 0.997 62.307 61.300 0.017 0.000 1.425 201 I CB -0.704 37.310 38.000 0.023 0.000 1.079 201 I HN 0.171 nan 8.210 nan 0.000 0.425 202 K N 1.277 121.684 120.400 0.011 0.000 2.057 202 K HA -0.174 4.144 4.320 -0.004 0.000 0.207 202 K C 2.198 178.802 176.600 0.007 0.000 1.049 202 K CA 1.560 57.852 56.287 0.008 0.000 0.931 202 K CB 0.070 32.573 32.500 0.004 0.000 0.714 202 K HN 0.238 nan 8.250 nan 0.000 0.440 203 A N 1.327 124.151 122.820 0.007 0.000 1.877 203 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 203 A C 2.020 179.609 177.584 0.008 0.000 1.186 203 A CA 1.326 53.367 52.037 0.006 0.000 0.620 203 A CB -0.674 18.330 19.000 0.006 0.000 0.822 203 A HN 0.382 nan 8.150 nan 0.000 0.443 204 L N 0.639 121.868 121.223 0.011 0.000 2.079 204 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 204 L C 1.706 178.584 176.870 0.013 0.000 1.081 204 L CA 2.211 57.059 54.840 0.012 0.000 0.752 204 L CB -1.067 41.001 42.059 0.015 0.000 0.896 204 L HN 0.338 nan 8.230 nan 0.000 0.433 205 N N -0.469 118.239 118.700 0.013 0.000 2.205 205 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 205 N C 1.785 177.301 175.510 0.010 0.000 1.015 205 N CA 1.138 54.196 53.050 0.013 0.000 0.862 205 N CB -0.197 38.298 38.487 0.013 0.000 0.986 205 N HN 0.566 nan 8.380 nan 0.000 0.429 206 Q N 0.310 120.115 119.800 0.008 0.000 2.050 206 Q HA -0.061 4.277 4.340 -0.004 0.000 0.202 206 Q C 2.188 178.192 176.000 0.007 0.000 0.980 206 Q CA 0.974 56.780 55.803 0.006 0.000 0.840 206 Q CB -0.150 28.591 28.738 0.005 0.000 0.898 206 Q HN 0.439 nan 8.270 nan 0.000 0.424 207 I N 0.199 120.774 120.570 0.008 0.000 2.202 207 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 207 I C 2.486 178.609 176.117 0.009 0.000 1.091 207 I CA 0.954 62.259 61.300 0.008 0.000 1.368 207 I CB -0.233 37.772 38.000 0.008 0.000 1.058 207 I HN 0.109 nan 8.210 nan 0.000 0.410 208 R N 0.776 121.283 120.500 0.012 0.000 2.119 208 R HA -0.233 4.105 4.340 -0.004 0.000 0.246 208 R C 2.403 178.711 176.300 0.013 0.000 1.146 208 R CA 1.747 57.856 56.100 0.015 0.000 0.962 208 R CB -0.642 29.670 30.300 0.020 0.000 0.863 208 R HN 0.412 nan 8.270 nan 0.000 0.442 209 A N 1.021 123.848 122.820 0.011 0.000 1.972 209 A HA -0.119 4.199 4.320 -0.004 0.000 0.219 209 A C 2.356 179.944 177.584 0.007 0.000 1.169 209 A CA 1.607 53.650 52.037 0.009 0.000 0.635 209 A CB -0.565 18.439 19.000 0.007 0.000 0.810 209 A HN 0.433 nan 8.150 nan 0.000 0.446 210 A N 0.170 122.994 122.820 0.007 0.000 1.908 210 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 210 A C 2.032 179.619 177.584 0.005 0.000 1.181 210 A CA 1.889 53.929 52.037 0.005 0.000 0.627 210 A CB -0.783 18.220 19.000 0.005 0.000 0.818 210 A HN 0.715 nan 8.150 nan 0.000 0.445 211 S N -0.747 114.957 115.700 0.007 0.000 2.763 211 S HA 0.406 4.874 4.470 -0.004 0.000 0.237 211 S C 1.250 175.854 174.600 0.007 0.000 0.966 211 S CA 0.473 58.677 58.200 0.007 0.000 1.017 211 S CB -0.479 62.727 63.200 0.009 0.000 0.780 211 S HN 1.664 nan 8.310 nan 0.000 0.476 212 G N 1.443 110.247 108.800 0.006 0.000 2.200 212 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.267 212 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.267 212 G C 0.022 174.927 174.900 0.008 0.000 0.993 212 G CA 0.250 45.353 45.100 0.005 0.000 0.701 212 G HN 0.568 nan 8.290 nan 0.000 0.524 213 L N 1.864 123.096 121.223 0.014 0.000 2.349 213 L HA 0.374 4.712 4.340 -0.004 0.000 0.275 213 L C -0.829 176.056 176.870 0.025 0.000 1.115 213 L CA -1.957 52.897 54.840 0.024 0.000 0.820 213 L CB 0.815 42.892 42.059 0.030 0.000 1.135 213 L HN 0.029 nan 8.230 nan 0.000 0.445 214 P HA 0.165 nan 4.420 nan 0.000 0.275 214 P C -0.909 176.414 177.300 0.038 0.000 1.266 214 P CA -0.608 62.511 63.100 0.032 0.000 0.793 214 P CB 0.647 32.369 31.700 0.036 0.000 1.074 215 R N -0.405 120.116 120.500 0.035 0.000 2.539 215 R HA 0.352 4.690 4.340 -0.004 0.000 0.275 215 R C -0.327 175.997 176.300 0.040 0.000 1.077 215 R CA -0.777 55.343 56.100 0.032 0.000 1.097 215 R CB 0.178 30.493 30.300 0.025 0.000 1.018 215 R HN 0.238 nan 8.270 nan 0.000 0.483 216 V N 5.043 124.977 119.914 0.034 0.000 2.461 216 V HA 0.169 4.287 4.120 -0.004 0.000 0.275 216 V C 0.524 176.648 176.094 0.049 0.000 1.047 216 V CA -0.193 62.125 62.300 0.030 0.000 0.955 216 V CB 0.794 32.631 31.823 0.023 0.000 0.988 216 V HN 0.505 nan 8.190 nan 0.000 0.471 217 L N 5.130 126.403 121.223 0.082 0.000 2.431 217 L HA 0.686 5.024 4.340 -0.004 0.000 0.260 217 L C -0.492 176.481 176.870 0.172 0.000 1.098 217 L CA -0.792 54.133 54.840 0.141 0.000 0.800 217 L CB 1.647 43.869 42.059 0.271 0.000 1.210 217 L HN 0.311 nan 8.230 nan 0.000 0.465 218 V N -0.277 119.761 119.914 0.207 0.000 2.638 218 V HA 0.370 4.488 4.120 -0.004 0.000 0.306 218 V C -0.682 175.621 176.094 0.349 0.000 1.052 218 V CA -0.648 61.776 62.300 0.207 0.000 0.885 218 V CB 1.576 33.464 31.823 0.108 0.000 0.999 218 V HN 0.692 nan 8.190 nan 0.000 0.424 219 H N 2.572 121.787 119.070 0.241 0.000 2.622 219 H HA 0.651 5.204 4.556 -0.003 0.000 0.363 219 H C -1.359 174.058 175.328 0.148 0.000 1.151 219 H CA -0.253 55.955 56.048 0.266 0.000 1.184 219 H CB 2.447 32.319 29.762 0.184 0.000 1.643 219 H HN 0.662 nan 8.280 nan 0.000 0.531 220 T N 2.976 117.182 114.554 -0.580 0.000 2.848 220 T HA 0.081 4.429 4.350 -0.004 0.000 0.285 220 T C -1.085 173.226 174.700 -0.649 0.000 0.995 220 T CA -0.850 60.953 62.100 -0.495 0.000 0.970 220 T CB 1.029 69.788 68.868 -0.181 0.000 0.976 220 T HN 0.666 nan 8.240 nan 0.000 0.441 221 D N 3.817 123.992 120.400 -0.375 0.000 2.365 221 D HA 0.417 5.055 4.640 -0.004 0.000 0.237 221 D C 0.514 176.774 176.300 -0.068 0.000 1.190 221 D CA -0.488 53.439 54.000 -0.122 0.000 0.867 221 D CB 0.955 41.777 40.800 0.037 0.000 1.050 221 D HN 0.601 nan 8.370 nan 0.000 0.491 222 A N 3.617 126.412 122.820 -0.042 0.000 2.507 222 A HA 0.463 4.781 4.320 -0.004 0.000 0.270 222 A C 1.846 179.434 177.584 0.007 0.000 1.318 222 A CA 0.434 52.455 52.037 -0.026 0.000 0.924 222 A CB -0.142 18.834 19.000 -0.039 0.000 1.061 222 A HN 0.604 nan 8.150 nan 0.000 0.516 223 A N -0.169 122.656 122.820 0.008 0.000 1.927 223 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 223 A C 1.932 179.531 177.584 0.024 0.000 1.185 223 A CA 1.758 53.802 52.037 0.012 0.000 0.639 223 A CB -0.274 18.688 19.000 -0.065 0.000 0.820 223 A HN 0.475 nan 8.150 nan 0.000 0.451 224 Q N -1.509 118.298 119.800 0.012 0.000 2.360 224 Q HA 0.287 4.625 4.340 -0.004 0.000 0.202 224 Q C 1.930 177.954 176.000 0.040 0.000 0.915 224 Q CA 0.801 56.621 55.803 0.030 0.000 0.943 224 Q CB 0.104 28.860 28.738 0.029 0.000 1.064 224 Q HN 0.691 nan 8.270 nan 0.000 0.511 225 A N 0.264 123.098 122.820 0.024 0.000 1.997 225 A HA 0.132 4.449 4.320 -0.004 0.000 0.212 225 A C 1.063 178.648 177.584 0.002 0.000 1.178 225 A CA -0.036 52.007 52.037 0.011 0.000 0.698 225 A CB -0.040 18.952 19.000 -0.013 0.000 0.842 225 A HN 0.249 nan 8.150 nan 0.000 0.458 226 L N 0.205 121.422 121.223 -0.010 0.000 2.513 226 L HA 0.342 4.680 4.340 -0.004 0.000 0.272 226 L C 1.537 178.389 176.870 -0.029 0.000 1.187 226 L CA 0.847 55.626 54.840 -0.103 0.000 0.895 226 L CB 0.169 42.080 42.059 -0.248 0.000 1.147 226 L HN 0.594 nan 8.230 nan 0.000 0.483 227 G N 2.505 111.275 108.800 -0.050 0.000 2.179 227 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.260 227 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.260 227 G C 0.935 175.924 174.900 0.149 0.000 0.977 227 G CA 0.536 45.693 45.100 0.095 0.000 0.641 227 G HN 0.700 nan 8.290 nan 0.000 0.533 228 K N -0.526 119.929 120.400 0.092 0.000 2.399 228 K HA 0.218 4.536 4.320 -0.004 0.000 0.196 228 K C 1.076 177.713 176.600 0.061 0.000 1.103 228 K CA 0.662 57.003 56.287 0.091 0.000 0.986 228 K CB 0.753 33.300 32.500 0.080 0.000 0.952 228 K HN 0.672 nan 8.250 nan 0.000 0.541 229 R N 0.732 121.251 120.500 0.031 0.000 2.710 229 R HA 0.318 4.656 4.340 -0.004 0.000 0.270 229 R C -1.196 175.095 176.300 -0.015 0.000 1.021 229 R CA -1.049 55.057 56.100 0.010 0.000 0.889 229 R CB 1.240 31.544 30.300 0.007 0.000 1.243 229 R HN -0.122 nan 8.270 nan 0.000 0.464 230 R N 1.676 122.161 120.500 -0.025 0.000 2.623 230 R HA 0.227 4.565 4.340 -0.004 0.000 0.271 230 R C -1.150 175.114 176.300 -0.060 0.000 1.043 230 R CA -0.135 55.938 56.100 -0.046 0.000 1.083 230 R CB 0.853 31.126 30.300 -0.045 0.000 0.974 230 R HN 0.415 nan 8.270 nan 0.000 0.436 231 V N 4.865 124.729 119.914 -0.084 0.000 2.444 231 V HA 0.241 4.359 4.120 -0.004 0.000 0.294 231 V C -0.628 175.393 176.094 -0.122 0.000 1.022 231 V CA -0.582 61.657 62.300 -0.102 0.000 0.850 231 V CB 1.560 33.312 31.823 -0.118 0.000 0.992 231 V HN 0.842 nan 8.190 nan 0.000 0.426 232 D N 3.476 123.804 120.400 -0.120 0.000 2.620 232 D HA 0.235 4.873 4.640 -0.004 0.000 0.252 232 D C 0.832 177.035 176.300 -0.162 0.000 1.207 232 D CA -0.360 53.559 54.000 -0.135 0.000 0.884 232 D CB 2.612 43.355 40.800 -0.096 0.000 1.262 232 D HN 0.380 nan 8.370 nan 0.000 0.552 233 V N 1.946 121.712 119.914 -0.247 0.000 2.594 233 V HA -0.099 4.019 4.120 -0.004 0.000 0.253 233 V C 1.594 177.599 176.094 -0.148 0.000 1.069 233 V CA 1.119 63.245 62.300 -0.289 0.000 1.082 233 V CB -0.266 31.179 31.823 -0.630 0.000 0.680 233 V HN 0.371 nan 8.190 nan 0.000 0.469 234 E N 0.976 121.111 120.200 -0.109 0.000 2.112 234 E HA -0.128 4.220 4.350 -0.004 0.000 0.190 234 E C 1.921 178.491 176.600 -0.050 0.000 0.979 234 E CA 1.648 58.013 56.400 -0.059 0.000 0.814 234 E CB -0.353 29.318 29.700 -0.047 0.000 0.762 234 E HN 0.871 nan 8.360 nan 0.000 0.460 235 D N 0.417 120.781 120.400 -0.060 0.000 2.117 235 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 235 D C 1.991 178.264 176.300 -0.044 0.000 0.982 235 D CA 0.885 54.856 54.000 -0.047 0.000 0.828 235 D CB -0.042 40.728 40.800 -0.050 0.000 0.967 235 D HN 0.069 nan 8.370 nan 0.000 0.464 236 L N -0.812 120.376 121.223 -0.059 0.000 2.156 236 L HA 0.161 4.499 4.340 -0.004 0.000 0.208 236 L C 2.088 178.941 176.870 -0.028 0.000 1.095 236 L CA 0.837 55.648 54.840 -0.048 0.000 0.770 236 L CB -0.475 41.544 42.059 -0.066 0.000 0.914 236 L HN 0.411 nan 8.230 nan 0.000 0.439 237 G N 0.135 108.919 108.800 -0.027 0.000 2.159 237 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.256 237 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.256 237 G C 0.419 175.327 174.900 0.013 0.000 0.977 237 G CA 0.240 45.336 45.100 -0.007 0.000 0.652 237 G HN 0.290 nan 8.290 nan 0.000 0.531 238 V N -2.486 117.445 119.914 0.027 0.000 3.003 238 V HA 0.629 4.747 4.120 -0.004 0.000 0.305 238 V C 1.047 177.200 176.094 0.098 0.000 1.078 238 V CA 0.386 62.728 62.300 0.070 0.000 1.083 238 V CB 1.397 33.271 31.823 0.085 0.000 1.039 238 V HN 0.071 nan 8.190 nan 0.000 0.481 239 D N 0.925 121.339 120.400 0.022 0.000 2.301 239 D HA 0.192 4.830 4.640 -0.004 0.000 0.206 239 D C -0.046 175.963 176.300 -0.486 0.000 0.979 239 D CA 1.286 55.126 54.000 -0.267 0.000 0.874 239 D CB 0.354 40.892 40.800 -0.437 0.000 0.968 239 D HN 0.566 nan 8.370 nan 0.000 0.510 240 F N 0.212 120.274 119.950 0.186 0.000 2.576 240 F HA 0.543 5.068 4.527 -0.003 0.000 0.313 240 F C -0.373 175.649 175.800 0.369 0.000 1.078 240 F CA -1.064 57.087 58.000 0.252 0.000 0.921 240 F CB 2.514 41.678 39.000 0.273 0.000 1.232 240 F HN -0.341 nan 8.300 nan 0.000 0.459 241 L N 1.105 122.676 121.223 0.580 0.000 2.526 241 L HA 0.588 4.925 4.340 -0.004 0.000 0.263 241 L C -1.152 175.897 176.870 0.297 0.000 0.943 241 L CA -0.132 54.887 54.840 0.298 0.000 0.859 241 L CB 2.301 44.449 42.059 0.149 0.000 1.313 241 L HN 0.614 nan 8.230 nan 0.000 0.406 242 T N 5.604 120.301 114.554 0.239 0.000 2.806 242 T HA 0.566 4.914 4.350 -0.004 0.000 0.290 242 T C -0.217 174.569 174.700 0.143 0.000 0.966 242 T CA 0.059 62.293 62.100 0.223 0.000 1.060 242 T CB 0.565 69.588 68.868 0.258 0.000 0.927 242 T HN 0.334 nan 8.240 nan 0.000 0.485 243 I N 3.373 124.040 120.570 0.163 0.000 2.406 243 I HA 0.414 4.582 4.170 -0.004 0.000 0.290 243 I C -0.638 175.617 176.117 0.230 0.000 0.999 243 I CA -0.936 60.489 61.300 0.208 0.000 1.124 243 I CB 1.871 40.005 38.000 0.223 0.000 1.289 243 I HN 0.265 nan 8.210 nan 0.000 0.441 244 V N 5.735 125.805 119.914 0.260 0.000 2.349 244 V HA 0.269 4.386 4.120 -0.004 0.000 0.284 244 V C 1.127 177.216 176.094 -0.007 0.000 1.014 244 V CA -0.428 61.950 62.300 0.129 0.000 0.826 244 V CB 1.061 32.896 31.823 0.020 0.000 1.009 244 V HN 1.006 nan 8.190 nan 0.000 0.431 245 G N 3.069 111.784 108.800 -0.142 0.000 2.469 245 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.219 245 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.219 245 G C 1.089 175.654 174.900 -0.559 0.000 1.150 245 G CA 1.547 46.271 45.100 -0.627 0.000 0.763 245 G HN 1.091 nan 8.290 nan 0.000 0.561 246 H N -0.722 118.176 119.070 -0.286 0.000 2.563 246 H HA 0.303 4.857 4.556 -0.003 0.000 0.272 246 H C 1.768 177.000 175.328 -0.161 0.000 1.005 246 H CA 0.682 56.603 56.048 -0.212 0.000 1.171 246 H CB 0.298 29.983 29.762 -0.130 0.000 1.351 246 H HN 0.146 nan 8.280 nan 0.000 0.602 247 K N 0.790 120.966 120.400 -0.374 0.000 2.379 247 K HA 0.056 4.374 4.320 -0.004 0.000 0.194 247 K C -0.124 176.524 176.600 0.079 0.000 1.031 247 K CA 0.196 56.375 56.287 -0.179 0.000 1.037 247 K CB 0.266 32.711 32.500 -0.093 0.000 0.824 247 K HN 0.601 nan 8.250 nan 0.000 0.516 248 F N -2.248 117.722 119.950 0.033 0.000 2.761 248 F HA 0.346 4.871 4.527 -0.003 0.000 0.367 248 F C -0.731 175.256 175.800 0.312 0.000 1.386 248 F CA -1.400 56.712 58.000 0.187 0.000 1.177 248 F CB -0.502 38.579 39.000 0.135 0.000 1.092 248 F HN -0.040 nan 8.300 nan 0.000 0.517 249 Y N -0.605 119.676 120.300 -0.032 0.000 4.177 249 Y HA -0.199 4.350 4.550 -0.003 0.000 0.227 249 Y C 1.118 176.968 175.900 -0.083 0.000 1.154 249 Y CA 0.330 58.415 58.100 -0.026 0.000 1.887 249 Y CB -1.382 37.075 38.460 -0.005 0.000 1.594 249 Y HN 0.689 nan 8.280 nan 0.000 0.668 250 G N -1.001 107.709 108.800 -0.150 0.000 2.644 250 G HA2 0.742 4.700 3.960 -0.004 0.000 0.307 250 G HA3 0.742 4.700 3.960 -0.004 0.000 0.307 250 G C -2.770 172.049 174.900 -0.135 0.000 1.250 250 G CA -1.843 43.152 45.100 -0.176 0.000 0.996 250 G HN -0.122 nan 8.290 nan 0.000 0.489 251 P HA 0.163 nan 4.420 nan 0.000 0.271 251 P C 0.162 177.432 177.300 -0.051 0.000 1.244 251 P CA -0.433 62.632 63.100 -0.058 0.000 0.793 251 P CB 0.549 32.224 31.700 -0.042 0.000 0.984 252 R N 1.115 121.583 120.500 -0.054 0.000 3.385 252 R HA 0.137 4.475 4.340 -0.004 0.000 0.236 252 R C 0.637 176.926 176.300 -0.018 0.000 1.663 252 R CA 0.224 56.286 56.100 -0.065 0.000 1.444 252 R CB -1.522 28.682 30.300 -0.161 0.000 1.218 252 R HN 0.550 nan 8.270 nan 0.000 0.575 253 I N -4.696 115.879 120.570 0.009 0.000 3.436 253 I HA 0.867 5.035 4.170 -0.004 0.000 0.296 253 I C 0.362 176.533 176.117 0.090 0.000 1.143 253 I CA -1.110 60.218 61.300 0.046 0.000 1.009 253 I CB 2.061 40.087 38.000 0.042 0.000 1.301 253 I HN -0.058 nan 8.210 nan 0.000 0.503 254 G N -0.272 108.614 108.800 0.144 0.000 2.731 254 G HA2 0.844 4.802 3.960 -0.004 0.000 0.309 254 G HA3 0.844 4.802 3.960 -0.004 0.000 0.309 254 G C -1.875 173.166 174.900 0.234 0.000 1.273 254 G CA -0.308 44.900 45.100 0.181 0.000 0.798 254 G HN 1.186 nan 8.290 nan 0.000 0.509 255 A N -1.676 121.256 122.820 0.187 0.000 2.581 255 A HA 0.796 5.114 4.320 -0.004 0.000 0.290 255 A C -2.273 175.372 177.584 0.102 0.000 1.119 255 A CA -0.503 51.606 52.037 0.121 0.000 0.670 255 A CB 1.649 20.667 19.000 0.029 0.000 1.280 255 A HN 1.801 nan 8.150 nan 0.000 0.425 256 L N 0.471 121.728 121.223 0.056 0.000 2.376 256 L HA 0.638 4.975 4.340 -0.004 0.000 0.275 256 L C -1.142 175.776 176.870 0.079 0.000 0.987 256 L CA -0.414 54.485 54.840 0.099 0.000 0.828 256 L CB 1.512 43.616 42.059 0.075 0.000 1.249 256 L HN 0.788 nan 8.230 nan 0.000 0.409 257 Y N 5.428 125.748 120.300 0.032 0.000 2.335 257 Y HA 0.648 5.196 4.550 -0.003 0.000 0.331 257 Y C -1.065 174.839 175.900 0.006 0.000 1.094 257 Y CA -0.301 57.790 58.100 -0.014 0.000 1.253 257 Y CB 1.090 39.541 38.460 -0.016 0.000 1.203 257 Y HN 0.359 nan 8.280 nan 0.000 0.508 258 V N 7.972 127.380 119.914 -0.842 0.000 2.462 258 V HA 0.301 4.419 4.120 -0.004 0.000 0.288 258 V C -0.267 175.217 176.094 -1.016 0.000 1.020 258 V CA -1.117 60.711 62.300 -0.786 0.000 0.857 258 V CB 1.217 32.777 31.823 -0.437 0.000 1.013 258 V HN 0.804 nan 8.190 nan 0.000 0.431 259 R N 3.705 123.570 120.500 -1.059 0.000 2.513 259 R HA 0.233 4.571 4.340 -0.004 0.000 0.333 259 R C 1.139 177.206 176.300 -0.388 0.000 0.925 259 R CA 1.231 56.962 56.100 -0.614 0.000 1.072 259 R CB -0.123 30.004 30.300 -0.289 0.000 0.914 259 R HN 1.264 nan 8.270 nan 0.000 0.408 260 G N 3.692 112.326 108.800 -0.277 0.000 2.393 260 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.299 260 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.299 260 G C 0.147 174.922 174.900 -0.209 0.000 0.990 260 G CA 0.395 45.386 45.100 -0.183 0.000 1.118 260 G HN 0.631 nan 8.290 nan 0.000 0.513 261 V N 0.334 120.080 119.914 -0.279 0.000 2.644 261 V HA 0.390 4.508 4.120 -0.004 0.000 0.305 261 V C 1.855 177.857 176.094 -0.154 0.000 1.053 261 V CA 2.208 64.315 62.300 -0.322 0.000 1.186 261 V CB 0.592 32.100 31.823 -0.526 0.000 0.895 261 V HN 2.357 nan 8.190 nan 0.000 0.490 262 G N 2.804 111.537 108.800 -0.111 0.000 2.212 262 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.266 262 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.266 262 G C 0.681 175.576 174.900 -0.009 0.000 0.978 262 G CA 1.226 46.343 45.100 0.029 0.000 0.632 262 G HN 1.469 nan 8.290 nan 0.000 0.537 263 K N -0.662 119.710 120.400 -0.047 0.000 2.353 263 K HA 0.743 5.060 4.320 -0.004 0.000 0.206 263 K C 2.160 178.728 176.600 -0.054 0.000 1.191 263 K CA 0.984 57.247 56.287 -0.040 0.000 0.897 263 K CB -0.320 32.157 32.500 -0.039 0.000 1.283 263 K HN 0.459 nan 8.250 nan 0.000 0.477 264 L N 0.985 122.156 121.223 -0.086 0.000 2.425 264 L HA 0.226 4.564 4.340 -0.004 0.000 0.215 264 L C 0.063 176.862 176.870 -0.120 0.000 1.065 264 L CA 0.535 55.319 54.840 -0.092 0.000 0.842 264 L CB 1.110 43.106 42.059 -0.106 0.000 1.033 264 L HN 0.222 nan 8.230 nan 0.000 0.474 265 T N 1.658 116.110 114.554 -0.169 0.000 2.921 265 T HA 0.378 4.726 4.350 -0.004 0.000 0.297 265 T C -2.659 171.952 174.700 -0.147 0.000 1.013 265 T CA -1.063 60.911 62.100 -0.209 0.000 0.990 265 T CB 2.572 71.173 68.868 -0.445 0.000 1.023 265 T HN -0.128 nan 8.240 nan 0.000 0.447 266 P HA 0.512 nan 4.420 nan 0.000 0.284 266 P C -1.251 176.062 177.300 0.022 0.000 1.253 266 P CA -0.690 62.398 63.100 -0.019 0.000 0.800 266 P CB 1.235 33.011 31.700 0.128 0.000 0.961 267 L N 4.568 125.710 121.223 -0.135 0.000 2.439 267 L HA 0.459 4.797 4.340 -0.004 0.000 0.270 267 L C -1.608 175.216 176.870 -0.076 0.000 0.972 267 L CA -0.768 54.041 54.840 -0.053 0.000 0.836 267 L CB 1.218 43.086 42.059 -0.318 0.000 1.255 267 L HN 0.207 nan 8.230 nan 0.000 0.404 268 Y N 6.312 126.713 120.300 0.168 0.000 2.331 268 Y HA 0.583 5.131 4.550 -0.003 0.000 0.338 268 Y C -2.035 173.985 175.900 0.200 0.000 0.992 268 Y CA -1.969 56.240 58.100 0.182 0.000 1.121 268 Y CB 1.319 39.846 38.460 0.110 0.000 1.184 268 Y HN 0.481 nan 8.280 nan 0.000 0.469 269 P HA 0.123 nan 4.420 nan 0.000 0.274 269 P C -0.050 177.257 177.300 0.013 0.000 1.231 269 P CA -0.074 63.057 63.100 0.053 0.000 0.790 269 P CB 1.317 32.891 31.700 -0.210 0.000 0.951 270 M N 0.469 119.971 119.600 -0.163 0.000 2.357 270 M HA 0.093 4.571 4.480 -0.004 0.000 0.266 270 M C 0.751 176.842 176.300 -0.348 0.000 1.095 270 M CA 1.170 56.232 55.300 -0.397 0.000 1.156 270 M CB -0.007 32.363 32.600 -0.384 0.000 1.365 270 M HN 0.246 nan 8.290 nan 0.000 0.447 271 L N -0.145 120.832 121.223 -0.411 0.000 2.331 271 L HA 0.488 4.826 4.340 -0.004 0.000 0.275 271 L C -1.269 175.205 176.870 -0.661 0.000 1.022 271 L CA -0.714 53.924 54.840 -0.336 0.000 0.812 271 L CB 1.403 43.375 42.059 -0.145 0.000 1.257 271 L HN -0.065 nan 8.230 nan 0.000 0.435 272 F N 0.399 120.365 119.950 0.028 0.000 2.529 272 F HA 0.801 5.326 4.527 -0.003 0.000 0.320 272 F C 0.625 176.436 175.800 0.018 0.000 1.118 272 F CA -0.336 57.680 58.000 0.027 0.000 0.915 272 F CB 2.093 41.113 39.000 0.033 0.000 1.161 272 F HN 0.560 nan 8.300 nan 0.000 0.445 273 G N 0.834 109.724 108.800 0.149 0.000 2.485 273 G HA2 0.318 4.276 3.960 -0.004 0.000 0.182 273 G HA3 0.318 4.276 3.960 -0.004 0.000 0.182 273 G C 0.620 175.553 174.900 0.055 0.000 1.172 273 G CA -0.059 45.094 45.100 0.089 0.000 0.996 273 G HN 0.849 nan 8.290 nan 0.000 0.496 274 G N -0.032 108.787 108.800 0.032 0.000 2.740 274 G HA2 0.405 4.363 3.960 -0.004 0.000 0.208 274 G HA3 0.405 4.363 3.960 -0.004 0.000 0.208 274 G C 1.534 176.434 174.900 0.001 0.000 1.148 274 G CA 1.918 47.028 45.100 0.016 0.000 0.795 274 G HN 2.335 nan 8.290 nan 0.000 0.526 275 G N -1.422 107.372 108.800 -0.010 0.000 2.176 275 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.253 275 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.253 275 G C 0.435 175.314 174.900 -0.035 0.000 0.979 275 G CA 0.373 45.452 45.100 -0.035 0.000 0.641 275 G HN 0.645 nan 8.290 nan 0.000 0.530 276 Q N 0.363 120.156 119.800 -0.012 0.000 2.454 276 Q HA 0.517 4.855 4.340 -0.004 0.000 0.247 276 Q C 0.925 176.939 176.000 0.024 0.000 1.028 276 Q CA 0.404 56.214 55.803 0.010 0.000 0.910 276 Q CB 0.315 29.069 28.738 0.026 0.000 1.276 276 Q HN 0.315 nan 8.270 nan 0.000 0.489 277 E N 1.299 121.539 120.200 0.067 0.000 2.360 277 E HA -0.296 4.052 4.350 -0.004 0.000 0.238 277 E C -0.802 175.846 176.600 0.081 0.000 1.186 277 E CA 0.976 57.448 56.400 0.120 0.000 0.719 277 E CB -1.340 28.456 29.700 0.160 0.000 1.236 277 E HN 0.750 nan 8.360 nan 0.000 0.386 278 R N -0.550 119.937 120.500 -0.022 0.000 3.516 278 R HA -0.273 4.065 4.340 -0.004 0.000 0.271 278 R C 0.421 176.452 176.300 -0.450 0.000 1.098 278 R CA 0.813 56.807 56.100 -0.177 0.000 0.732 278 R CB -1.537 28.702 30.300 -0.101 0.000 1.152 278 R HN 0.358 nan 8.270 nan 0.000 0.455 279 N N -2.491 116.048 118.700 -0.268 0.000 2.863 279 N HA -0.237 4.501 4.740 -0.004 0.000 0.245 279 N C 0.252 175.579 175.510 -0.304 0.000 1.001 279 N CA 1.828 54.714 53.050 -0.274 0.000 0.901 279 N CB -1.026 37.307 38.487 -0.256 0.000 1.124 279 N HN 0.340 nan 8.380 nan 0.000 0.582 280 F N -0.109 119.812 119.950 -0.049 0.000 2.416 280 F HA 0.181 4.706 4.527 -0.004 0.000 0.296 280 F C 1.744 177.501 175.800 -0.072 0.000 1.099 280 F CA 0.781 58.744 58.000 -0.062 0.000 1.427 280 F CB 0.281 39.254 39.000 -0.046 0.000 1.079 280 F HN -0.105 nan 8.300 nan 0.000 0.536 281 R N 0.776 121.338 120.500 0.104 0.000 2.855 281 R HA 0.249 4.587 4.340 -0.004 0.000 0.261 281 R C -3.177 173.140 176.300 0.027 0.000 1.826 281 R CA -1.857 54.274 56.100 0.052 0.000 1.435 281 R CB 0.577 30.936 30.300 0.098 0.000 1.383 281 R HN -0.079 nan 8.270 nan 0.000 0.583 282 P HA 0.448 nan 4.420 nan 0.000 0.274 282 P C -0.188 177.118 177.300 0.011 0.000 1.246 282 P CA 0.255 63.352 63.100 -0.006 0.000 0.795 282 P CB 1.018 32.707 31.700 -0.017 0.000 1.006 283 G N -0.644 108.166 108.800 0.017 0.000 2.627 283 G HA2 0.004 3.962 3.960 -0.004 0.000 0.680 283 G HA3 0.004 3.962 3.960 -0.004 0.000 0.680 283 G C -0.727 174.185 174.900 0.020 0.000 1.341 283 G CA -0.917 44.195 45.100 0.020 0.000 0.835 283 G HN 0.522 nan 8.290 nan 0.000 0.643 284 T N 2.447 117.012 114.554 0.018 0.000 2.866 284 T HA 0.316 4.664 4.350 -0.004 0.000 0.293 284 T C 0.739 175.445 174.700 0.010 0.000 1.005 284 T CA 0.716 62.824 62.100 0.013 0.000 1.162 284 T CB 0.411 69.291 68.868 0.019 0.000 0.968 284 T HN 0.606 nan 8.240 nan 0.000 0.530 285 E N 2.672 122.872 120.200 0.001 0.000 2.392 285 E HA 0.061 4.409 4.350 -0.004 0.000 0.264 285 E C 0.574 177.153 176.600 -0.034 0.000 1.024 285 E CA -0.276 56.114 56.400 -0.017 0.000 0.903 285 E CB 0.299 29.980 29.700 -0.032 0.000 0.963 285 E HN 0.353 nan 8.360 nan 0.000 0.432 286 N N 2.404 121.071 118.700 -0.055 0.000 2.807 286 N HA 0.024 4.762 4.740 -0.004 0.000 0.259 286 N C -0.130 175.325 175.510 -0.092 0.000 1.149 286 N CA 0.090 53.108 53.050 -0.052 0.000 1.042 286 N CB 0.243 38.704 38.487 -0.044 0.000 1.367 286 N HN 0.371 nan 8.380 nan 0.000 0.516 287 T N 2.112 116.623 114.554 -0.071 0.000 2.665 287 T HA -0.100 4.248 4.350 -0.004 0.000 0.268 287 T C -0.951 173.705 174.700 -0.074 0.000 1.035 287 T CA 1.338 63.386 62.100 -0.086 0.000 1.151 287 T CB -0.651 68.191 68.868 -0.044 0.000 0.862 287 T HN 0.458 nan 8.240 nan 0.000 0.438 288 P HA 0.019 nan 4.420 nan 0.000 0.216 288 P C 1.692 178.966 177.300 -0.044 0.000 1.153 288 P CA 0.921 64.007 63.100 -0.023 0.000 0.848 288 P CB -0.120 31.581 31.700 0.001 0.000 0.787 289 M N -1.536 118.029 119.600 -0.058 0.000 2.175 289 M HA -0.079 4.399 4.480 -0.004 0.000 0.264 289 M C 2.188 178.427 176.300 -0.101 0.000 1.063 289 M CA 1.540 56.802 55.300 -0.063 0.000 1.119 289 M CB -1.284 31.281 32.600 -0.058 0.000 1.377 289 M HN -0.014 nan 8.290 nan 0.000 0.415 290 I N 0.282 120.736 120.570 -0.194 0.000 2.286 290 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 290 I C 2.624 178.644 176.117 -0.161 0.000 1.115 290 I CA 1.110 62.205 61.300 -0.341 0.000 1.392 290 I CB -0.489 37.117 38.000 -0.656 0.000 1.065 290 I HN 0.206 nan 8.210 nan 0.000 0.418 291 A N 0.753 123.515 122.820 -0.098 0.000 1.902 291 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 291 A C 2.430 180.018 177.584 0.008 0.000 1.181 291 A CA 1.959 53.978 52.037 -0.029 0.000 0.623 291 A CB -1.413 17.578 19.000 -0.015 0.000 0.818 291 A HN 0.462 nan 8.150 nan 0.000 0.443 292 G N -0.534 108.265 108.800 -0.002 0.000 2.408 292 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.217 292 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.217 292 G C 1.457 176.386 174.900 0.048 0.000 1.150 292 G CA 1.074 46.187 45.100 0.022 0.000 0.776 292 G HN 0.466 nan 8.290 nan 0.000 0.542 293 L N 1.554 122.803 121.223 0.044 0.000 2.093 293 L HA 0.178 4.516 4.340 -0.004 0.000 0.208 293 L C 2.738 179.737 176.870 0.215 0.000 1.085 293 L CA 2.152 57.060 54.840 0.113 0.000 0.755 293 L CB -0.848 41.296 42.059 0.141 0.000 0.904 293 L HN 0.149 nan 8.230 nan 0.000 0.435 294 G N -0.822 108.078 108.800 0.168 0.000 2.418 294 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.217 294 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.217 294 G C 1.662 176.658 174.900 0.160 0.000 1.158 294 G CA 0.911 46.120 45.100 0.183 0.000 0.771 294 G HN 0.360 nan 8.290 nan 0.000 0.545 295 K N 1.278 121.753 120.400 0.126 0.000 2.057 295 K HA 0.166 4.484 4.320 -0.004 0.000 0.206 295 K C 2.625 179.322 176.600 0.161 0.000 1.050 295 K CA 1.558 57.914 56.287 0.116 0.000 0.935 295 K CB -0.711 31.840 32.500 0.086 0.000 0.715 295 K HN 0.162 nan 8.250 nan 0.000 0.439 296 A N 0.594 123.535 122.820 0.203 0.000 1.902 296 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 296 A C 2.386 180.224 177.584 0.424 0.000 1.181 296 A CA 2.032 54.252 52.037 0.306 0.000 0.623 296 A CB -1.076 18.078 19.000 0.256 0.000 0.818 296 A HN 0.430 nan 8.150 nan 0.000 0.443 297 A N -0.057 123.010 122.820 0.413 0.000 1.933 297 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 297 A C 1.769 179.427 177.584 0.123 0.000 1.175 297 A CA 1.901 54.081 52.037 0.237 0.000 0.628 297 A CB -0.567 18.559 19.000 0.210 0.000 0.814 297 A HN 0.457 nan 8.150 nan 0.000 0.444 298 D N 0.128 120.607 120.400 0.131 0.000 2.117 298 D HA -0.120 4.518 4.640 -0.004 0.000 0.197 298 D C 1.943 178.293 176.300 0.083 0.000 0.987 298 D CA 1.052 55.103 54.000 0.085 0.000 0.829 298 D CB -0.349 40.499 40.800 0.080 0.000 0.961 298 D HN 0.461 nan 8.370 nan 0.000 0.460 299 L N 0.221 121.523 121.223 0.131 0.000 2.046 299 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 299 L C 2.535 179.515 176.870 0.184 0.000 1.077 299 L CA 0.586 55.522 54.840 0.161 0.000 0.747 299 L CB -0.367 41.824 42.059 0.220 0.000 0.896 299 L HN -0.045 nan 8.230 nan 0.000 0.432 300 V N -0.976 119.051 119.914 0.188 0.000 2.343 300 V HA -0.265 3.853 4.120 -0.004 0.000 0.247 300 V C 2.584 178.679 176.094 0.001 0.000 1.051 300 V CA 1.962 64.339 62.300 0.128 0.000 1.036 300 V CB -0.300 31.509 31.823 -0.024 0.000 0.654 300 V HN 0.371 nan 8.190 nan 0.000 0.451 301 S N -0.395 115.298 115.700 -0.012 0.000 2.383 301 S HA -0.252 4.216 4.470 -0.004 0.000 0.229 301 S C 1.918 176.487 174.600 -0.053 0.000 1.030 301 S CA 1.842 60.020 58.200 -0.036 0.000 1.002 301 S CB -0.250 62.939 63.200 -0.018 0.000 0.829 301 S HN 0.716 nan 8.310 nan 0.000 0.467 302 E N 0.685 120.855 120.200 -0.050 0.000 2.158 302 E HA 0.077 4.425 4.350 -0.004 0.000 0.191 302 E C 0.883 177.387 176.600 -0.160 0.000 0.982 302 E CA 0.601 56.953 56.400 -0.080 0.000 0.823 302 E CB 0.126 29.794 29.700 -0.054 0.000 0.766 302 E HN 0.339 nan 8.360 nan 0.000 0.468 303 N N -0.785 117.754 118.700 -0.269 0.000 2.160 303 N HA 0.027 4.765 4.740 -0.004 0.000 0.226 303 N C 0.786 175.867 175.510 -0.717 0.000 1.256 303 N CA -0.036 52.679 53.050 -0.559 0.000 0.890 303 N CB 0.201 38.140 38.487 -0.914 0.000 1.116 303 N HN 0.076 nan 8.380 nan 0.000 0.517 304 C N 1.652 120.754 119.300 -0.331 0.000 2.385 304 C HA -0.122 4.336 4.460 -0.004 0.000 0.275 304 C C 2.365 177.289 174.990 -0.110 0.000 1.207 304 C CA 1.301 60.243 59.018 -0.127 0.000 1.760 304 C CB -0.509 27.207 27.740 -0.040 0.000 2.051 304 C HN 0.450 nan 8.230 nan 0.000 0.467 305 E N -0.820 119.302 120.200 -0.130 0.000 2.150 305 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 305 E C 2.191 178.746 176.600 -0.075 0.000 0.985 305 E CA 1.684 58.038 56.400 -0.076 0.000 0.814 305 E CB -0.146 29.511 29.700 -0.071 0.000 0.752 305 E HN 0.681 nan 8.360 nan 0.000 0.466 306 T N 0.440 114.892 114.554 -0.170 0.000 2.701 306 T HA -0.151 4.197 4.350 -0.004 0.000 0.263 306 T C 1.463 176.162 174.700 -0.001 0.000 1.040 306 T CA 1.108 63.125 62.100 -0.138 0.000 1.147 306 T CB -0.347 68.369 68.868 -0.254 0.000 0.865 306 T HN 0.174 nan 8.240 nan 0.000 0.426 307 Y N 1.634 121.927 120.300 -0.012 0.000 2.128 307 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 307 Y C 2.574 178.499 175.900 0.040 0.000 1.154 307 Y CA 0.549 58.649 58.100 0.000 0.000 1.149 307 Y CB -0.985 37.458 38.460 -0.030 0.000 0.976 307 Y HN 0.358 nan 8.280 nan 0.000 0.505 308 E N 0.088 120.392 120.200 0.173 0.000 2.038 308 E HA -0.254 4.093 4.350 -0.004 0.000 0.195 308 E C 2.385 179.033 176.600 0.080 0.000 1.000 308 E CA 1.393 57.855 56.400 0.103 0.000 0.803 308 E CB -0.233 29.502 29.700 0.058 0.000 0.750 308 E HN 0.370 nan 8.360 nan 0.000 0.448 309 A N 0.288 123.149 122.820 0.069 0.000 1.902 309 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 309 A C 2.019 179.648 177.584 0.075 0.000 1.181 309 A CA 2.032 54.102 52.037 0.054 0.000 0.623 309 A CB -0.983 18.041 19.000 0.040 0.000 0.818 309 A HN 0.547 nan 8.150 nan 0.000 0.443 310 H N -0.743 118.345 119.070 0.030 0.000 2.357 310 H HA -0.009 4.545 4.556 -0.004 0.000 0.301 310 H C 1.974 177.321 175.328 0.031 0.000 1.082 310 H CA 2.173 58.238 56.048 0.028 0.000 1.342 310 H CB -0.270 29.514 29.762 0.038 0.000 1.389 310 H HN 0.423 nan 8.280 nan 0.000 0.511 311 M N -0.370 119.239 119.600 0.015 0.000 2.108 311 M HA -0.183 4.295 4.480 -0.004 0.000 0.261 311 M C 2.576 178.839 176.300 -0.062 0.000 1.066 311 M CA 1.941 57.216 55.300 -0.042 0.000 1.107 311 M CB -0.164 32.461 32.600 0.042 0.000 1.356 311 M HN 0.245 nan 8.290 nan 0.000 0.406 312 R N 0.382 120.868 120.500 -0.023 0.000 2.081 312 R HA -0.206 4.132 4.340 -0.004 0.000 0.235 312 R C 1.735 178.019 176.300 -0.026 0.000 1.131 312 R CA 2.219 58.313 56.100 -0.010 0.000 0.960 312 R CB -0.257 30.048 30.300 0.008 0.000 0.856 312 R HN 0.370 nan 8.270 nan 0.000 0.436 313 D N -0.149 120.214 120.400 -0.062 0.000 2.117 313 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 313 D C 1.715 177.981 176.300 -0.057 0.000 0.987 313 D CA 1.286 55.249 54.000 -0.061 0.000 0.829 313 D CB 0.101 40.850 40.800 -0.084 0.000 0.961 313 D HN 0.189 nan 8.370 nan 0.000 0.460 314 I N 0.323 120.800 120.570 -0.155 0.000 2.353 314 I HA -0.087 4.081 4.170 -0.004 0.000 0.248 314 I C 2.458 178.598 176.117 0.039 0.000 1.119 314 I CA 0.698 61.954 61.300 -0.072 0.000 1.417 314 I CB -1.090 36.783 38.000 -0.210 0.000 1.078 314 I HN 0.183 nan 8.210 nan 0.000 0.421 315 R N 1.427 121.928 120.500 0.002 0.000 2.075 315 R HA -0.155 4.183 4.340 -0.004 0.000 0.232 315 R C 1.538 177.850 176.300 0.020 0.000 1.126 315 R CA 1.550 57.662 56.100 0.020 0.000 0.963 315 R CB -0.315 29.997 30.300 0.019 0.000 0.858 315 R HN 0.279 nan 8.270 nan 0.000 0.435 316 D N -0.501 119.916 120.400 0.029 0.000 2.178 316 D HA -0.168 4.470 4.640 -0.004 0.000 0.202 316 D C 1.607 177.932 176.300 0.040 0.000 0.974 316 D CA 0.885 54.901 54.000 0.026 0.000 0.841 316 D CB -0.389 40.429 40.800 0.030 0.000 0.953 316 D HN 0.258 nan 8.370 nan 0.000 0.478 317 Y N 1.287 121.562 120.300 -0.043 0.000 2.200 317 Y HA -0.137 4.411 4.550 -0.003 0.000 0.290 317 Y C 2.051 177.926 175.900 -0.042 0.000 1.137 317 Y CA 0.811 58.887 58.100 -0.039 0.000 1.163 317 Y CB -0.417 38.018 38.460 -0.041 0.000 0.988 317 Y HN -0.065 nan 8.280 nan 0.000 0.518 318 L N 0.887 122.039 121.223 -0.118 0.000 2.012 318 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 318 L C 2.030 178.770 176.870 -0.217 0.000 1.073 318 L CA 2.149 56.878 54.840 -0.185 0.000 0.748 318 L CB -0.911 41.114 42.059 -0.057 0.000 0.891 318 L HN 0.317 nan 8.230 nan 0.000 0.431 319 E N -0.617 119.497 120.200 -0.144 0.000 2.150 319 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 319 E C 2.033 178.546 176.600 -0.146 0.000 0.985 319 E CA 1.258 57.580 56.400 -0.130 0.000 0.814 319 E CB -0.086 29.566 29.700 -0.079 0.000 0.752 319 E HN 0.646 nan 8.360 nan 0.000 0.466 320 E N 0.365 120.463 120.200 -0.171 0.000 2.077 320 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 320 E C 2.142 178.606 176.600 -0.226 0.000 0.989 320 E CA 0.634 56.932 56.400 -0.170 0.000 0.800 320 E CB 0.156 29.763 29.700 -0.155 0.000 0.746 320 E HN 0.016 nan 8.360 nan 0.000 0.452 321 R N 0.416 120.704 120.500 -0.352 0.000 2.090 321 R HA -0.015 4.322 4.340 -0.004 0.000 0.228 321 R C 2.381 178.550 176.300 -0.219 0.000 1.110 321 R CA 0.680 56.578 56.100 -0.337 0.000 0.973 321 R CB -0.739 29.266 30.300 -0.492 0.000 0.869 321 R HN 0.245 nan 8.270 nan 0.000 0.440 322 L N 0.820 121.934 121.223 -0.182 0.000 2.093 322 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 322 L C 2.139 179.012 176.870 0.006 0.000 1.085 322 L CA 1.398 56.198 54.840 -0.066 0.000 0.755 322 L CB -0.283 41.665 42.059 -0.186 0.000 0.904 322 L HN 0.239 nan 8.230 nan 0.000 0.435 323 E N 0.009 120.175 120.200 -0.057 0.000 2.107 323 E HA -0.140 4.208 4.350 -0.004 0.000 0.191 323 E C 2.288 178.856 176.600 -0.053 0.000 0.982 323 E CA 0.964 57.349 56.400 -0.026 0.000 0.809 323 E CB -0.142 29.532 29.700 -0.043 0.000 0.756 323 E HN 0.471 nan 8.360 nan 0.000 0.459 324 A N 1.709 124.468 122.820 -0.102 0.000 1.972 324 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 324 A C 1.987 179.474 177.584 -0.161 0.000 1.169 324 A CA 1.204 53.172 52.037 -0.115 0.000 0.635 324 A CB -0.143 18.782 19.000 -0.124 0.000 0.810 324 A HN 0.057 nan 8.150 nan 0.000 0.446 325 E N -1.321 118.728 120.200 -0.252 0.000 2.140 325 E HA 0.009 4.357 4.350 -0.004 0.000 0.191 325 E C 1.130 177.378 176.600 -0.588 0.000 0.973 325 E CA 0.825 56.935 56.400 -0.484 0.000 0.829 325 E CB -0.178 29.076 29.700 -0.743 0.000 0.781 325 E HN 0.696 nan 8.360 nan 0.000 0.466 326 F N 0.051 119.968 119.950 -0.055 0.000 2.731 326 F HA 0.276 4.801 4.527 -0.004 0.000 0.298 326 F C 1.664 177.453 175.800 -0.017 0.000 1.106 326 F CA 0.457 58.439 58.000 -0.029 0.000 1.329 326 F CB 0.038 39.026 39.000 -0.020 0.000 1.100 326 F HN 0.035 nan 8.300 nan 0.000 0.592 327 G N 1.193 110.048 108.800 0.092 0.000 2.582 327 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.288 327 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.288 327 G C 1.051 175.997 174.900 0.078 0.000 1.247 327 G CA 0.495 45.630 45.100 0.057 0.000 0.972 327 G HN 0.319 nan 8.290 nan 0.000 0.557 328 K N 0.609 121.045 120.400 0.061 0.000 2.515 328 K HA 0.035 4.352 4.320 -0.004 0.000 0.196 328 K C 2.478 179.123 176.600 0.075 0.000 1.038 328 K CA 1.144 57.467 56.287 0.059 0.000 0.967 328 K CB -0.077 32.448 32.500 0.042 0.000 0.780 328 K HN 0.416 nan 8.250 nan 0.000 0.483 329 R N 0.261 120.821 120.500 0.100 0.000 2.276 329 R HA 0.121 4.459 4.340 -0.004 0.000 0.203 329 R C 0.701 177.057 176.300 0.093 0.000 1.017 329 R CA 0.271 56.428 56.100 0.096 0.000 1.010 329 R CB 0.038 30.414 30.300 0.126 0.000 0.900 329 R HN 0.150 nan 8.270 nan 0.000 0.469 330 I N 0.563 121.204 120.570 0.119 0.000 2.437 330 I HA 0.126 4.294 4.170 -0.004 0.000 0.298 330 I C -0.507 175.689 176.117 0.132 0.000 0.984 330 I CA -0.669 60.700 61.300 0.115 0.000 1.214 330 I CB 1.113 39.184 38.000 0.118 0.000 1.365 330 I HN 0.056 nan 8.210 nan 0.000 0.469 331 H N 7.867 126.967 119.070 0.049 0.000 2.529 331 H HA 0.384 4.938 4.556 -0.003 0.000 0.348 331 H C -1.621 173.732 175.328 0.041 0.000 1.079 331 H CA -0.791 55.266 56.048 0.016 0.000 1.198 331 H CB 1.648 31.399 29.762 -0.018 0.000 1.521 331 H HN 0.506 nan 8.280 nan 0.000 0.514 332 L N 5.505 126.379 121.223 -0.582 0.000 2.270 332 L HA 0.146 4.484 4.340 -0.004 0.000 0.286 332 L C 0.859 177.426 176.870 -0.505 0.000 1.059 332 L CA -0.527 54.109 54.840 -0.339 0.000 0.839 332 L CB 0.580 42.502 42.059 -0.229 0.000 1.221 332 L HN 0.589 nan 8.230 nan 0.000 0.431 333 N N 0.406 118.955 118.700 -0.251 0.000 2.515 333 N HA -0.053 4.685 4.740 -0.004 0.000 0.185 333 N C 1.037 176.416 175.510 -0.217 0.000 1.109 333 N CA 0.475 53.410 53.050 -0.191 0.000 0.903 333 N CB 0.442 38.941 38.487 0.020 0.000 0.969 333 N HN 0.432 nan 8.380 nan 0.000 0.450 334 S N 0.011 115.640 115.700 -0.119 0.000 2.540 334 S HA 0.209 4.677 4.470 -0.004 0.000 0.218 334 S C 0.723 175.329 174.600 0.008 0.000 0.977 334 S CA -0.261 57.964 58.200 0.042 0.000 0.918 334 S CB 0.657 63.914 63.200 0.095 0.000 0.806 334 S HN 0.144 nan 8.310 nan 0.000 0.496 335 R N 1.521 121.902 120.500 -0.199 0.000 4.017 335 R HA 0.288 4.626 4.340 -0.004 0.000 0.272 335 R C -1.167 175.053 176.300 -0.132 0.000 1.516 335 R CA -0.184 55.851 56.100 -0.107 0.000 1.519 335 R CB -0.520 29.699 30.300 -0.135 0.000 1.422 335 R HN 0.258 nan 8.270 nan 0.000 0.719 336 F N 2.722 122.683 119.950 0.018 0.000 2.471 336 F HA 0.172 4.697 4.527 -0.004 0.000 0.353 336 F C -1.094 174.719 175.800 0.022 0.000 1.113 336 F CA -1.927 56.090 58.000 0.028 0.000 1.262 336 F CB 0.160 39.179 39.000 0.033 0.000 1.146 336 F HN 0.172 nan 8.300 nan 0.000 0.578 337 P HA 0.112 nan 4.420 nan 0.000 0.268 337 P C 0.447 177.816 177.300 0.115 0.000 1.204 337 P CA 0.163 63.339 63.100 0.127 0.000 0.768 337 P CB 0.838 32.600 31.700 0.103 0.000 0.842 338 G N 1.732 110.579 108.800 0.079 0.000 2.258 338 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.274 338 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.274 338 G C 0.019 174.953 174.900 0.057 0.000 1.021 338 G CA 0.362 45.497 45.100 0.059 0.000 0.798 338 G HN 0.829 nan 8.290 nan 0.000 0.507 339 V N -4.275 115.684 119.914 0.075 0.000 2.962 339 V HA 0.832 4.950 4.120 -0.004 0.000 0.313 339 V C 0.088 176.218 176.094 0.061 0.000 1.099 339 V CA -1.665 60.670 62.300 0.057 0.000 0.971 339 V CB 1.989 33.843 31.823 0.050 0.000 1.028 339 V HN 0.274 nan 8.190 nan 0.000 0.430 340 E N 2.599 122.823 120.200 0.041 0.000 2.373 340 E HA 0.570 4.918 4.350 -0.004 0.000 0.263 340 E C -0.330 176.300 176.600 0.050 0.000 1.073 340 E CA -0.533 55.890 56.400 0.039 0.000 0.894 340 E CB 1.140 30.854 29.700 0.023 0.000 1.008 340 E HN 0.818 nan 8.360 nan 0.000 0.420 341 R N 1.225 121.758 120.500 0.055 0.000 2.774 341 R HA 0.413 4.750 4.340 -0.004 0.000 0.272 341 R C -0.874 175.459 176.300 0.055 0.000 1.000 341 R CA -0.922 55.218 56.100 0.067 0.000 0.906 341 R CB 0.580 30.939 30.300 0.098 0.000 1.227 341 R HN 0.332 nan 8.270 nan 0.000 0.468 342 L N 2.138 123.395 121.223 0.057 0.000 2.529 342 L HA 0.056 4.394 4.340 -0.004 0.000 0.287 342 L C -1.096 175.806 176.870 0.053 0.000 1.241 342 L CA -1.143 53.729 54.840 0.054 0.000 0.857 342 L CB 0.498 42.594 42.059 0.062 0.000 1.113 342 L HN 0.641 nan 8.230 nan 0.000 0.504 343 P HA -0.092 nan 4.420 nan 0.000 0.233 343 P C 0.341 177.665 177.300 0.040 0.000 1.167 343 P CA 1.001 64.126 63.100 0.042 0.000 0.770 343 P CB 0.107 31.833 31.700 0.042 0.000 0.837 344 N N -1.330 117.401 118.700 0.052 0.000 2.184 344 N HA 0.037 4.775 4.740 -0.004 0.000 0.206 344 N C -0.333 175.218 175.510 0.068 0.000 1.151 344 N CA 0.069 53.150 53.050 0.053 0.000 0.878 344 N CB -0.204 38.319 38.487 0.060 0.000 1.014 344 N HN -0.181 nan 8.380 nan 0.000 0.512 345 T N 0.971 115.568 114.554 0.072 0.000 2.794 345 T HA 0.388 4.736 4.350 -0.004 0.000 0.280 345 T C -0.992 173.758 174.700 0.083 0.000 0.987 345 T CA -0.466 61.685 62.100 0.084 0.000 0.993 345 T CB 1.532 70.454 68.868 0.089 0.000 0.939 345 T HN 0.297 nan 8.240 nan 0.000 0.449 346 C N 6.022 125.381 119.300 0.098 0.000 2.547 346 C HA 0.497 4.955 4.460 -0.004 0.000 0.327 346 C C -0.408 174.692 174.990 0.183 0.000 1.076 346 C CA -1.073 58.011 59.018 0.109 0.000 1.390 346 C CB -0.774 27.013 27.740 0.078 0.000 1.918 346 C HN 0.876 nan 8.230 nan 0.000 0.438 347 N N 4.553 123.342 118.700 0.148 0.000 2.426 347 N HA 0.639 5.377 4.740 -0.004 0.000 0.275 347 N C -0.846 174.753 175.510 0.149 0.000 1.019 347 N CA 0.054 53.178 53.050 0.124 0.000 0.941 347 N CB 1.024 39.563 38.487 0.086 0.000 1.123 347 N HN 0.728 nan 8.380 nan 0.000 0.486 348 F N 0.148 120.085 119.950 -0.022 0.000 2.643 348 F HA 0.679 5.204 4.527 -0.003 0.000 0.314 348 F C -1.102 174.680 175.800 -0.030 0.000 1.096 348 F CA -0.820 57.153 58.000 -0.045 0.000 0.953 348 F CB 1.216 40.175 39.000 -0.068 0.000 1.345 348 F HN 0.115 nan 8.300 nan 0.000 0.468 349 S N 1.821 117.487 115.700 -0.057 0.000 2.536 349 S HA 0.705 5.173 4.470 -0.004 0.000 0.287 349 S C -1.041 173.566 174.600 0.010 0.000 1.101 349 S CA -0.637 57.474 58.200 -0.149 0.000 0.950 349 S CB 1.697 64.871 63.200 -0.043 0.000 1.056 349 S HN 0.600 nan 8.310 nan 0.000 0.481 350 I N 2.427 122.953 120.570 -0.074 0.000 2.354 350 I HA 0.266 4.434 4.170 -0.004 0.000 0.292 350 I C 0.374 176.457 176.117 -0.056 0.000 0.989 350 I CA -0.566 60.690 61.300 -0.073 0.000 1.188 350 I CB 1.370 39.244 38.000 -0.209 0.000 1.342 350 I HN 0.484 nan 8.210 nan 0.000 0.457 351 Q N 4.420 124.210 119.800 -0.017 0.000 2.283 351 Q HA 0.358 4.696 4.340 -0.004 0.000 0.301 351 Q C 0.199 176.188 176.000 -0.019 0.000 1.063 351 Q CA 0.399 56.194 55.803 -0.014 0.000 0.952 351 Q CB 0.717 29.460 28.738 0.008 0.000 1.166 351 Q HN 0.956 nan 8.270 nan 0.000 0.381 352 G N 0.431 109.216 108.800 -0.025 0.000 2.249 352 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.252 352 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.252 352 G C 0.299 175.181 174.900 -0.030 0.000 1.697 352 G CA -0.167 44.920 45.100 -0.022 0.000 0.916 352 G HN 0.552 nan 8.290 nan 0.000 0.725 353 S N 0.443 116.128 115.700 -0.024 0.000 2.442 353 S HA -0.111 4.357 4.470 -0.004 0.000 0.236 353 S C 1.433 176.011 174.600 -0.037 0.000 1.007 353 S CA 1.650 59.834 58.200 -0.026 0.000 0.965 353 S CB 0.082 63.271 63.200 -0.019 0.000 0.773 353 S HN 0.547 nan 8.310 nan 0.000 0.504 354 Q N 0.465 120.240 119.800 -0.041 0.000 2.280 354 Q HA 0.387 4.725 4.340 -0.004 0.000 0.201 354 Q C 0.447 176.399 176.000 -0.081 0.000 0.890 354 Q CA 0.168 55.937 55.803 -0.057 0.000 0.947 354 Q CB 0.058 28.770 28.738 -0.044 0.000 1.081 354 Q HN 0.591 nan 8.270 nan 0.000 0.502 355 L N 1.275 122.452 121.223 -0.078 0.000 3.073 355 L HA 0.301 4.639 4.340 -0.004 0.000 0.242 355 L C -0.069 176.731 176.870 -0.116 0.000 1.317 355 L CA -0.552 54.229 54.840 -0.098 0.000 1.081 355 L CB 0.150 42.157 42.059 -0.088 0.000 1.456 355 L HN -0.217 nan 8.230 nan 0.000 0.525 356 R N 0.464 120.885 120.500 -0.130 0.000 2.623 356 R HA 0.128 4.466 4.340 -0.004 0.000 0.271 356 R C 1.556 177.783 176.300 -0.122 0.000 1.043 356 R CA 0.460 56.503 56.100 -0.095 0.000 1.083 356 R CB 0.365 30.623 30.300 -0.068 0.000 0.974 356 R HN 0.253 nan 8.270 nan 0.000 0.436 357 G N 1.833 110.610 108.800 -0.037 0.000 2.469 357 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.219 357 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.219 357 G C 1.166 176.069 174.900 0.006 0.000 1.150 357 G CA 1.392 46.459 45.100 -0.055 0.000 0.763 357 G HN 0.855 nan 8.290 nan 0.000 0.561 358 Y N -0.743 119.526 120.300 -0.051 0.000 2.439 358 Y HA 0.259 4.807 4.550 -0.004 0.000 0.292 358 Y C 2.567 178.454 175.900 -0.023 0.000 1.130 358 Y CA 0.828 58.909 58.100 -0.032 0.000 1.254 358 Y CB -0.175 38.273 38.460 -0.020 0.000 1.000 358 Y HN 0.136 nan 8.280 nan 0.000 0.554 359 M N -0.177 119.069 119.600 -0.590 0.000 2.287 359 M HA -0.082 4.396 4.480 -0.004 0.000 0.266 359 M C 2.026 178.205 176.300 -0.202 0.000 1.079 359 M CA 0.902 55.920 55.300 -0.469 0.000 1.146 359 M CB -0.330 31.953 32.600 -0.527 0.000 1.374 359 M HN 0.248 nan 8.290 nan 0.000 0.435 360 V N 1.385 121.207 119.914 -0.154 0.000 2.295 360 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 360 V C 2.349 178.426 176.094 -0.028 0.000 1.049 360 V CA 1.686 63.942 62.300 -0.074 0.000 1.024 360 V CB -0.639 31.145 31.823 -0.066 0.000 0.648 360 V HN 0.452 nan 8.190 nan 0.000 0.447 361 L N -0.035 121.176 121.223 -0.020 0.000 2.141 361 L HA -0.116 4.222 4.340 -0.004 0.000 0.209 361 L C 2.711 179.591 176.870 0.016 0.000 1.094 361 L CA 1.297 56.147 54.840 0.016 0.000 0.763 361 L CB -0.837 41.240 42.059 0.030 0.000 0.908 361 L HN 0.367 nan 8.230 nan 0.000 0.437 362 A N -0.492 122.328 122.820 0.000 0.000 1.940 362 A HA -0.211 4.107 4.320 -0.004 0.000 0.219 362 A C 2.211 179.796 177.584 0.002 0.000 1.176 362 A CA 1.357 53.398 52.037 0.006 0.000 0.631 362 A CB -0.284 18.710 19.000 -0.011 0.000 0.814 362 A HN 0.403 nan 8.150 nan 0.000 0.446 363 Q N -0.903 118.892 119.800 -0.008 0.000 2.389 363 Q HA 0.037 4.375 4.340 -0.004 0.000 0.204 363 Q C 0.592 176.604 176.000 0.019 0.000 0.944 363 Q CA 0.186 55.990 55.803 0.001 0.000 0.908 363 Q CB -0.622 28.112 28.738 -0.008 0.000 1.002 363 Q HN 0.638 nan 8.270 nan 0.000 0.493 364 C N 1.355 120.672 119.300 0.028 0.000 2.605 364 C HA 0.105 4.563 4.460 -0.004 0.000 0.404 364 C C 1.780 176.792 174.990 0.037 0.000 1.284 364 C CA -0.209 58.834 59.018 0.041 0.000 2.199 364 C CB 0.501 28.273 27.740 0.052 0.000 2.647 364 C HN 0.476 nan 8.230 nan 0.000 0.604 365 Q N 0.064 119.887 119.800 0.039 0.000 2.350 365 Q HA 0.045 4.383 4.340 -0.004 0.000 0.225 365 Q C 1.294 177.318 176.000 0.041 0.000 0.878 365 Q CA 0.672 56.496 55.803 0.036 0.000 0.935 365 Q CB 0.506 29.263 28.738 0.032 0.000 1.099 365 Q HN 0.858 nan 8.270 nan 0.000 0.527 366 T N 0.061 114.643 114.554 0.048 0.000 3.075 366 T HA 0.120 4.468 4.350 -0.004 0.000 0.251 366 T C 0.052 174.789 174.700 0.061 0.000 0.979 366 T CA -0.323 61.809 62.100 0.054 0.000 1.033 366 T CB 0.294 69.195 68.868 0.055 0.000 1.104 366 T HN 0.014 nan 8.240 nan 0.000 0.473 367 L N 3.016 124.276 121.223 0.061 0.000 2.453 367 L HA 0.385 4.723 4.340 -0.004 0.000 0.272 367 L C -1.032 175.866 176.870 0.047 0.000 1.182 367 L CA 0.228 55.104 54.840 0.061 0.000 0.858 367 L CB -0.026 42.075 42.059 0.069 0.000 1.120 367 L HN 0.165 nan 8.230 nan 0.000 0.474 368 L N 6.474 127.713 121.223 0.026 0.000 2.343 368 L HA 0.828 5.166 4.340 -0.004 0.000 0.278 368 L C -0.133 176.670 176.870 -0.111 0.000 0.996 368 L CA -0.184 54.654 54.840 -0.005 0.000 0.831 368 L CB 1.143 43.242 42.059 0.066 0.000 1.232 368 L HN 0.934 nan 8.230 nan 0.000 0.413 369 A N 2.481 125.258 122.820 -0.071 0.000 2.765 369 A HA 0.960 5.278 4.320 -0.004 0.000 0.305 369 A C -0.901 176.653 177.584 -0.051 0.000 1.229 369 A CA -0.133 51.852 52.037 -0.088 0.000 0.653 369 A CB 1.929 20.925 19.000 -0.006 0.000 1.375 369 A HN 0.578 nan 8.150 nan 0.000 0.540 370 S N -1.827 113.855 115.700 -0.030 0.000 2.638 370 S HA 0.547 5.015 4.470 -0.004 0.000 0.274 370 S C 0.086 174.683 174.600 -0.004 0.000 1.157 370 S CA 0.142 58.336 58.200 -0.010 0.000 0.826 370 S CB 0.956 64.148 63.200 -0.012 0.000 1.139 370 S HN 2.062 nan 8.310 nan 0.000 0.474 371 V N -1.649 118.272 119.914 0.012 0.000 3.621 371 V HA 0.731 4.849 4.120 -0.004 0.000 0.285 371 V C 0.827 176.935 176.094 0.024 0.000 1.346 371 V CA 0.863 63.166 62.300 0.005 0.000 1.104 371 V CB -0.682 31.159 31.823 0.030 0.000 0.913 371 V HN 1.524 nan 8.190 nan 0.000 0.432 372 G N -0.497 108.328 108.800 0.042 0.000 2.399 372 G HA2 0.521 4.479 3.960 -0.004 0.000 0.256 372 G HA3 0.521 4.479 3.960 -0.004 0.000 0.256 372 G C -0.440 174.500 174.900 0.067 0.000 1.236 372 G CA -0.265 44.882 45.100 0.079 0.000 0.914 372 G HN 0.961 nan 8.290 nan 0.000 0.482 373 A N 0.053 122.919 122.820 0.077 0.000 2.540 373 A HA 0.494 4.812 4.320 -0.004 0.000 0.239 373 A C 1.761 179.300 177.584 -0.075 0.000 1.061 373 A CA 1.106 53.094 52.037 -0.082 0.000 0.758 373 A CB 0.077 18.785 19.000 -0.486 0.000 0.991 373 A HN 1.791 nan 8.150 nan 0.000 0.502 374 S N 1.455 117.134 115.700 -0.035 0.000 2.400 374 S HA -0.255 4.213 4.470 -0.004 0.000 0.232 374 S C 1.739 176.313 174.600 -0.043 0.000 1.025 374 S CA 1.591 59.783 58.200 -0.013 0.000 0.993 374 S CB -1.395 61.818 63.200 0.022 0.000 0.808 374 S HN 1.371 nan 8.310 nan 0.000 0.478 375 C N 0.735 119.965 119.300 -0.117 0.000 2.511 375 C HA 0.237 4.695 4.460 -0.004 0.000 0.277 375 C C 1.636 176.576 174.990 -0.083 0.000 1.451 375 C CA -0.328 58.616 59.018 -0.124 0.000 1.735 375 C CB -2.077 25.567 27.740 -0.160 0.000 1.704 375 C HN 0.605 nan 8.230 nan 0.000 0.571 376 H N -0.142 118.913 119.070 -0.026 0.000 2.549 376 H HA 0.164 4.718 4.556 -0.003 0.000 0.279 376 H C 2.041 177.341 175.328 -0.047 0.000 1.018 376 H CA 0.044 56.077 56.048 -0.025 0.000 1.175 376 H CB 0.383 30.140 29.762 -0.009 0.000 1.485 376 H HN 0.411 nan 8.280 nan 0.000 0.543 377 S N 0.923 116.647 115.700 0.040 0.000 2.442 377 S HA -0.151 4.317 4.470 -0.004 0.000 0.236 377 S C 1.703 176.255 174.600 -0.080 0.000 1.007 377 S CA 1.442 59.633 58.200 -0.014 0.000 0.965 377 S CB -0.107 63.081 63.200 -0.019 0.000 0.773 377 S HN 0.656 nan 8.310 nan 0.000 0.504 378 D N 0.054 120.368 120.400 -0.144 0.000 2.312 378 D HA -0.125 4.513 4.640 -0.004 0.000 0.211 378 D C 0.348 176.377 176.300 -0.452 0.000 0.964 378 D CA 0.954 54.768 54.000 -0.309 0.000 0.877 378 D CB -0.407 40.150 40.800 -0.404 0.000 0.924 378 D HN 0.413 nan 8.370 nan 0.000 0.515 379 H N 0.523 119.549 119.070 -0.074 0.000 2.500 379 H HA 0.269 4.823 4.556 -0.004 0.000 0.243 379 H C 0.276 175.509 175.328 -0.157 0.000 1.318 379 H CA -0.197 55.778 56.048 -0.122 0.000 1.077 379 H CB 0.318 30.011 29.762 -0.115 0.000 1.748 379 H HN 0.326 nan 8.280 nan 0.000 0.556 380 E N 0.308 120.425 120.200 -0.137 0.000 2.358 380 E HA -0.113 4.235 4.350 -0.004 0.000 0.195 380 E C 1.009 177.396 176.600 -0.356 0.000 1.010 380 E CA 0.732 57.019 56.400 -0.188 0.000 0.856 380 E CB 0.231 29.829 29.700 -0.170 0.000 0.795 380 E HN 0.434 nan 8.360 nan 0.000 0.504 381 D N 1.486 121.555 120.400 -0.552 0.000 2.378 381 D HA -0.102 4.536 4.640 -0.004 0.000 0.227 381 D C 0.159 176.382 176.300 -0.129 0.000 1.012 381 D CA 0.248 53.950 54.000 -0.496 0.000 0.905 381 D CB -0.105 40.413 40.800 -0.469 0.000 0.895 381 D HN 0.098 nan 8.370 nan 0.000 0.532 382 R N 0.839 121.279 120.500 -0.100 0.000 2.589 382 R HA 0.531 4.869 4.340 -0.004 0.000 0.293 382 R C -2.689 173.584 176.300 -0.045 0.000 0.963 382 R CA -2.109 53.952 56.100 -0.065 0.000 0.905 382 R CB 0.620 30.862 30.300 -0.098 0.000 1.144 382 R HN -0.064 nan 8.270 nan 0.000 0.459 383 P HA -0.055 nan 4.420 nan 0.000 0.268 383 P C -0.177 177.097 177.300 -0.043 0.000 1.204 383 P CA -0.225 62.858 63.100 -0.028 0.000 0.768 383 P CB 0.791 32.476 31.700 -0.026 0.000 0.842 384 S N 4.544 120.229 115.700 -0.025 0.000 2.596 384 S HA 0.028 4.496 4.470 -0.004 0.000 0.298 384 S C -1.044 173.533 174.600 -0.038 0.000 1.255 384 S CA -0.829 57.356 58.200 -0.025 0.000 1.083 384 S CB -0.337 62.875 63.200 0.021 0.000 0.837 384 S HN 0.325 nan 8.310 nan 0.000 0.499 385 P HA -0.053 nan 4.420 nan 0.000 0.223 385 P C 1.496 178.784 177.300 -0.020 0.000 1.151 385 P CA 0.534 63.594 63.100 -0.065 0.000 0.787 385 P CB -0.020 31.614 31.700 -0.110 0.000 0.788 386 V N 0.486 120.405 119.914 0.008 0.000 2.307 386 V HA -0.198 3.919 4.120 -0.004 0.000 0.245 386 V C 2.752 178.881 176.094 0.059 0.000 1.045 386 V CA 1.497 63.822 62.300 0.043 0.000 1.024 386 V CB -1.141 30.728 31.823 0.077 0.000 0.651 386 V HN 0.017 nan 8.190 nan 0.000 0.449 387 L N -0.731 120.532 121.223 0.066 0.000 2.083 387 L HA -0.193 4.145 4.340 -0.004 0.000 0.209 387 L C 2.430 179.346 176.870 0.077 0.000 1.083 387 L CA 1.436 56.333 54.840 0.095 0.000 0.752 387 L CB -0.592 41.513 42.059 0.077 0.000 0.899 387 L HN 0.319 nan 8.230 nan 0.000 0.433 388 L N -0.835 120.410 121.223 0.035 0.000 2.012 388 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 388 L C 2.705 179.592 176.870 0.030 0.000 1.073 388 L CA 1.250 56.103 54.840 0.021 0.000 0.748 388 L CB -0.555 41.500 42.059 -0.007 0.000 0.891 388 L HN 0.209 nan 8.230 nan 0.000 0.431 389 S N -1.152 114.563 115.700 0.025 0.000 2.419 389 S HA -0.163 4.305 4.470 -0.004 0.000 0.233 389 S C 1.687 176.310 174.600 0.037 0.000 1.016 389 S CA 1.038 59.252 58.200 0.024 0.000 0.974 389 S CB -0.343 62.866 63.200 0.016 0.000 0.786 389 S HN 0.479 nan 8.310 nan 0.000 0.492 390 C N 1.299 120.641 119.300 0.069 0.000 2.578 390 C HA 0.423 4.881 4.460 -0.004 0.000 0.285 390 C C 1.913 177.016 174.990 0.190 0.000 1.297 390 C CA -0.183 58.896 59.018 0.102 0.000 1.690 390 C CB -1.538 26.308 27.740 0.177 0.000 1.773 390 C HN 0.741 nan 8.230 nan 0.000 0.594 391 G N 1.122 109.994 108.800 0.120 0.000 2.143 391 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.248 391 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.248 391 G C -0.048 174.911 174.900 0.098 0.000 0.991 391 G CA -0.267 44.898 45.100 0.108 0.000 0.689 391 G HN 0.470 nan 8.290 nan 0.000 0.522 392 I N 1.311 121.943 120.570 0.104 0.000 2.416 392 I HA 0.235 4.403 4.170 -0.004 0.000 0.288 392 I C -1.499 174.615 176.117 -0.005 0.000 1.051 392 I CA -2.577 58.749 61.300 0.043 0.000 1.375 392 I CB 0.459 38.502 38.000 0.071 0.000 1.407 392 I HN -0.122 nan 8.210 nan 0.000 0.516 393 P HA 0.001 nan 4.420 nan 0.000 0.267 393 P C 1.270 178.545 177.300 -0.041 0.000 1.201 393 P CA -0.089 62.980 63.100 -0.050 0.000 0.775 393 P CB 0.810 32.460 31.700 -0.082 0.000 0.854 394 V N 2.413 122.308 119.914 -0.032 0.000 2.332 394 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 394 V C 1.851 177.926 176.094 -0.032 0.000 1.055 394 V CA 2.486 64.769 62.300 -0.028 0.000 1.038 394 V CB -1.106 30.701 31.823 -0.025 0.000 0.651 394 V HN 0.697 nan 8.190 nan 0.000 0.450 395 D N -0.359 120.018 120.400 -0.038 0.000 2.219 395 D HA -0.112 4.526 4.640 -0.004 0.000 0.205 395 D C 2.033 178.304 176.300 -0.049 0.000 0.970 395 D CA 1.073 55.050 54.000 -0.038 0.000 0.851 395 D CB -0.228 40.549 40.800 -0.039 0.000 0.943 395 D HN 0.404 nan 8.370 nan 0.000 0.488 396 V N 1.586 121.461 119.914 -0.066 0.000 2.407 396 V HA -0.104 4.014 4.120 -0.004 0.000 0.245 396 V C 2.881 178.945 176.094 -0.050 0.000 1.041 396 V CA 1.492 63.747 62.300 -0.076 0.000 1.040 396 V CB -0.588 31.147 31.823 -0.146 0.000 0.671 396 V HN 0.295 nan 8.190 nan 0.000 0.455 397 A N 0.004 122.802 122.820 -0.036 0.000 1.940 397 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 397 A C 2.322 179.890 177.584 -0.026 0.000 1.176 397 A CA 1.766 53.791 52.037 -0.021 0.000 0.631 397 A CB -0.533 18.462 19.000 -0.009 0.000 0.814 397 A HN 0.490 nan 8.150 nan 0.000 0.446 398 R N -0.552 119.935 120.500 -0.022 0.000 2.159 398 R HA -0.095 4.243 4.340 -0.004 0.000 0.237 398 R C 0.671 176.962 176.300 -0.014 0.000 1.131 398 R CA 1.362 57.460 56.100 -0.004 0.000 0.982 398 R CB -0.201 30.101 30.300 0.004 0.000 0.868 398 R HN 0.468 nan 8.270 nan 0.000 0.453 399 N N -0.079 118.588 118.700 -0.055 0.000 2.280 399 N HA 0.095 4.832 4.740 -0.004 0.000 0.192 399 N C -0.506 174.892 175.510 -0.186 0.000 1.109 399 N CA 0.077 53.065 53.050 -0.103 0.000 0.855 399 N CB 0.706 39.132 38.487 -0.102 0.000 0.974 399 N HN 0.115 nan 8.380 nan 0.000 0.482 400 A N 0.475 123.204 122.820 -0.152 0.000 2.477 400 A HA 0.382 4.699 4.320 -0.004 0.000 0.246 400 A C 0.021 177.434 177.584 -0.284 0.000 1.078 400 A CA 0.064 51.966 52.037 -0.225 0.000 0.770 400 A CB 0.383 19.320 19.000 -0.105 0.000 1.011 400 A HN 0.006 nan 8.150 nan 0.000 0.494 401 V N 3.591 123.196 119.914 -0.514 0.000 2.656 401 V HA 0.454 4.572 4.120 -0.004 0.000 0.307 401 V C 0.231 176.184 176.094 -0.236 0.000 1.051 401 V CA -0.704 61.355 62.300 -0.402 0.000 0.893 401 V CB 1.828 33.285 31.823 -0.611 0.000 0.999 401 V HN 0.974 nan 8.190 nan 0.000 0.426 402 R N 4.717 125.184 120.500 -0.055 0.000 2.255 402 R HA 0.637 4.975 4.340 -0.004 0.000 0.326 402 R C -1.459 174.891 176.300 0.082 0.000 0.986 402 R CA -0.500 55.620 56.100 0.034 0.000 0.847 402 R CB 0.734 31.053 30.300 0.032 0.000 1.111 402 R HN 0.666 nan 8.270 nan 0.000 0.452 403 L N 3.781 125.096 121.223 0.154 0.000 2.296 403 L HA 0.421 4.758 4.340 -0.004 0.000 0.286 403 L C -0.377 176.554 176.870 0.102 0.000 1.023 403 L CA -0.673 54.245 54.840 0.129 0.000 0.812 403 L CB 1.957 44.114 42.059 0.163 0.000 1.223 403 L HN 0.712 nan 8.230 nan 0.000 0.421 404 S N 2.128 117.879 115.700 0.085 0.000 2.647 404 S HA 0.662 5.130 4.470 -0.004 0.000 0.300 404 S C -0.409 174.328 174.600 0.229 0.000 1.129 404 S CA -0.852 57.425 58.200 0.127 0.000 1.029 404 S CB 1.515 64.783 63.200 0.114 0.000 1.007 404 S HN 0.394 nan 8.310 nan 0.000 0.484 405 V N 1.041 121.065 119.914 0.184 0.000 3.262 405 V HA 1.037 5.155 4.120 -0.004 0.000 0.313 405 V C 0.597 176.649 176.094 -0.070 0.000 1.070 405 V CA 0.005 62.414 62.300 0.181 0.000 1.049 405 V CB 0.821 32.699 31.823 0.092 0.000 1.157 405 V HN 1.131 nan 8.190 nan 0.000 0.454 406 G N 0.388 108.944 108.800 -0.406 0.000 3.176 406 G HA2 0.462 4.420 3.960 -0.004 0.000 0.272 406 G HA3 0.462 4.420 3.960 -0.004 0.000 0.272 406 G C 0.136 174.889 174.900 -0.243 0.000 1.349 406 G CA -0.842 43.759 45.100 -0.832 0.000 0.953 406 G HN 0.681 nan 8.290 nan 0.000 0.559 407 R N -0.439 119.920 120.500 -0.236 0.000 2.148 407 R HA -0.040 4.298 4.340 -0.004 0.000 0.227 407 R C 2.405 178.642 176.300 -0.105 0.000 1.103 407 R CA 1.743 57.747 56.100 -0.160 0.000 0.983 407 R CB -0.035 29.957 30.300 -0.513 0.000 0.874 407 R HN 0.444 nan 8.270 nan 0.000 0.451 408 S N -0.838 114.852 115.700 -0.017 0.000 2.524 408 S HA 0.059 4.527 4.470 -0.004 0.000 0.215 408 S C 0.577 175.283 174.600 0.177 0.000 0.986 408 S CA -0.473 57.754 58.200 0.046 0.000 0.911 408 S CB 0.296 63.558 63.200 0.104 0.000 0.805 408 S HN -0.039 nan 8.310 nan 0.000 0.501 409 T N 4.087 118.792 114.554 0.253 0.000 2.902 409 T HA 0.346 4.694 4.350 -0.004 0.000 0.301 409 T C 0.474 175.346 174.700 0.287 0.000 1.012 409 T CA 0.514 62.773 62.100 0.265 0.000 1.151 409 T CB 0.721 69.719 68.868 0.216 0.000 0.946 409 T HN 0.641 nan 8.240 nan 0.000 0.542 410 T N 0.699 115.365 114.554 0.187 0.000 2.949 410 T HA 0.448 4.796 4.350 -0.004 0.000 0.287 410 T C 1.236 175.986 174.700 0.084 0.000 1.034 410 T CA -1.208 60.973 62.100 0.136 0.000 1.018 410 T CB 1.598 70.525 68.868 0.099 0.000 1.135 410 T HN 0.477 nan 8.240 nan 0.000 0.532 411 R N 0.259 120.755 120.500 -0.006 0.000 2.115 411 R HA 0.015 4.353 4.340 -0.004 0.000 0.230 411 R C 2.620 178.960 176.300 0.067 0.000 1.111 411 R CA 1.173 57.227 56.100 -0.078 0.000 0.976 411 R CB -0.765 29.227 30.300 -0.512 0.000 0.870 411 R HN 0.815 nan 8.270 nan 0.000 0.445 412 A N 1.320 124.165 122.820 0.042 0.000 1.972 412 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 412 A C 1.814 179.454 177.584 0.094 0.000 1.169 412 A CA 1.259 53.336 52.037 0.067 0.000 0.635 412 A CB -0.203 18.824 19.000 0.045 0.000 0.810 412 A HN 0.316 nan 8.150 nan 0.000 0.446 413 E N -0.469 119.794 120.200 0.104 0.000 2.107 413 E HA -0.079 4.269 4.350 -0.004 0.000 0.191 413 E C 1.956 178.628 176.600 0.120 0.000 0.982 413 E CA 0.978 57.446 56.400 0.112 0.000 0.809 413 E CB -0.210 29.569 29.700 0.131 0.000 0.756 413 E HN 0.381 nan 8.360 nan 0.000 0.459 414 V N 2.266 122.271 119.914 0.151 0.000 2.287 414 V HA -0.278 3.840 4.120 -0.004 0.000 0.248 414 V C 1.718 177.877 176.094 0.108 0.000 1.053 414 V CA 2.063 64.451 62.300 0.146 0.000 1.027 414 V CB -0.436 31.543 31.823 0.259 0.000 0.646 414 V HN 0.221 nan 8.190 nan 0.000 0.447 415 D N -0.113 120.379 120.400 0.154 0.000 2.117 415 D HA -0.138 4.500 4.640 -0.004 0.000 0.197 415 D C 2.146 178.480 176.300 0.057 0.000 0.987 415 D CA 1.190 55.247 54.000 0.095 0.000 0.829 415 D CB -0.253 40.617 40.800 0.117 0.000 0.961 415 D HN 0.348 nan 8.370 nan 0.000 0.460 416 L N 0.494 121.758 121.223 0.068 0.000 2.046 416 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 416 L C 2.428 179.330 176.870 0.054 0.000 1.077 416 L CA 0.825 55.699 54.840 0.056 0.000 0.747 416 L CB -0.443 41.654 42.059 0.062 0.000 0.896 416 L HN 0.111 nan 8.230 nan 0.000 0.432 417 I N -3.797 116.809 120.570 0.060 0.000 2.761 417 I HA -0.065 4.103 4.170 -0.004 0.000 0.261 417 I C 2.093 178.242 176.117 0.054 0.000 1.198 417 I CA 0.974 62.310 61.300 0.060 0.000 1.482 417 I CB -0.628 37.411 38.000 0.066 0.000 1.100 417 I HN -0.168 nan 8.210 nan 0.000 0.445 418 V N 0.884 120.816 119.914 0.029 0.000 2.358 418 V HA -0.232 3.886 4.120 -0.004 0.000 0.246 418 V C 2.743 178.857 176.094 0.033 0.000 1.047 418 V CA 2.092 64.403 62.300 0.019 0.000 1.035 418 V CB -0.744 31.047 31.823 -0.053 0.000 0.658 418 V HN 0.526 nan 8.190 nan 0.000 0.452 419 Q N 0.469 120.278 119.800 0.016 0.000 2.124 419 Q HA -0.227 4.111 4.340 -0.004 0.000 0.202 419 Q C 1.841 177.869 176.000 0.047 0.000 0.977 419 Q CA 2.197 58.008 55.803 0.013 0.000 0.850 419 Q CB -0.561 28.184 28.738 0.012 0.000 0.901 419 Q HN 0.636 nan 8.270 nan 0.000 0.429 420 D N -0.640 119.796 120.400 0.061 0.000 2.097 420 D HA -0.133 4.505 4.640 -0.004 0.000 0.195 420 D C 1.812 178.173 176.300 0.102 0.000 0.989 420 D CA 1.070 55.113 54.000 0.070 0.000 0.827 420 D CB -0.177 40.663 40.800 0.066 0.000 0.966 420 D HN 0.367 nan 8.370 nan 0.000 0.456 421 L N 0.088 121.397 121.223 0.143 0.000 2.046 421 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 421 L C 2.583 179.645 176.870 0.320 0.000 1.077 421 L CA 1.196 56.164 54.840 0.215 0.000 0.747 421 L CB -0.360 41.849 42.059 0.251 0.000 0.896 421 L HN 0.059 nan 8.230 nan 0.000 0.432 422 K N 0.274 120.855 120.400 0.302 0.000 2.032 422 K HA -0.280 4.038 4.320 -0.004 0.000 0.209 422 K C 2.185 178.873 176.600 0.147 0.000 1.048 422 K CA 1.988 58.409 56.287 0.224 0.000 0.927 422 K CB 0.002 32.500 32.500 -0.003 0.000 0.712 422 K HN 0.352 nan 8.250 nan 0.000 0.441 423 Q N 0.120 119.976 119.800 0.093 0.000 2.119 423 Q HA -0.060 4.278 4.340 -0.004 0.000 0.201 423 Q C 1.809 177.848 176.000 0.066 0.000 0.972 423 Q CA 1.711 57.553 55.803 0.065 0.000 0.847 423 Q CB -0.574 28.191 28.738 0.045 0.000 0.903 423 Q HN 0.294 nan 8.270 nan 0.000 0.433 424 A N 0.880 123.746 122.820 0.076 0.000 1.877 424 A HA -0.099 4.219 4.320 -0.004 0.000 0.216 424 A C 2.392 180.007 177.584 0.050 0.000 1.186 424 A CA 1.677 53.745 52.037 0.053 0.000 0.620 424 A CB -0.974 18.057 19.000 0.052 0.000 0.822 424 A HN 0.258 nan 8.150 nan 0.000 0.443 425 V N 1.339 121.307 119.914 0.090 0.000 2.343 425 V HA -0.287 3.831 4.120 -0.004 0.000 0.247 425 V C 2.483 178.622 176.094 0.076 0.000 1.051 425 V CA 2.139 64.488 62.300 0.081 0.000 1.036 425 V CB -1.053 30.865 31.823 0.158 0.000 0.654 425 V HN 0.790 nan 8.190 nan 0.000 0.451 426 N N 0.119 118.871 118.700 0.087 0.000 2.120 426 N HA -0.283 4.455 4.740 -0.004 0.000 0.188 426 N C 2.008 177.538 175.510 0.033 0.000 1.024 426 N CA 1.901 54.985 53.050 0.057 0.000 0.852 426 N CB 0.063 38.578 38.487 0.048 0.000 1.003 426 N HN 0.548 nan 8.380 nan 0.000 0.424 427 Q N 0.595 120.411 119.800 0.028 0.000 2.119 427 Q HA 0.012 4.350 4.340 -0.004 0.000 0.201 427 Q C 2.000 178.001 176.000 0.001 0.000 0.972 427 Q CA 1.169 56.980 55.803 0.013 0.000 0.847 427 Q CB 0.042 28.786 28.738 0.010 0.000 0.903 427 Q HN 0.456 nan 8.270 nan 0.000 0.433 428 L N -0.823 120.398 121.223 -0.003 0.000 2.121 428 L HA 0.064 4.402 4.340 -0.004 0.000 0.200 428 L C 2.286 179.148 176.870 -0.013 0.000 1.077 428 L CA 1.151 55.979 54.840 -0.020 0.000 0.766 428 L CB -0.271 41.763 42.059 -0.041 0.000 0.931 428 L HN 0.155 nan 8.230 nan 0.000 0.452 429 E N -0.060 120.138 120.200 -0.003 0.000 2.230 429 E HA 0.144 4.492 4.350 -0.004 0.000 0.192 429 E C 0.730 177.337 176.600 0.012 0.000 0.987 429 E CA 0.649 57.051 56.400 0.003 0.000 0.841 429 E CB 0.196 29.901 29.700 0.009 0.000 0.783 429 E HN 0.352 nan 8.360 nan 0.000 0.481 430 G N 0.581 109.393 108.800 0.020 0.000 2.796 430 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.571 430 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.571 430 G C -2.387 172.531 174.900 0.030 0.000 1.370 430 G CA -0.461 44.651 45.100 0.021 0.000 0.856 430 G HN 0.190 nan 8.290 nan 0.000 0.538 431 P HA 0.522 nan 4.420 nan 0.000 0.272 431 P C 0.354 177.670 177.300 0.026 0.000 1.223 431 P CA 0.317 63.434 63.100 0.028 0.000 0.784 431 P CB 1.302 33.013 31.700 0.018 0.000 0.923 432 V N 0.000 119.933 119.914 0.031 0.000 2.409 432 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 432 V CA 0.000 62.316 62.300 0.027 0.000 1.235 432 V CB 0.000 31.843 31.823 0.034 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556