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 3kaj_1_A DATA FIRST_RESID 29 DATA SEQUENCE FDYHRIDQKL LQNIVYDALV WSTLNCLLVG DKSVQRSGRV PGVGLVHLPL DATA SEQUENCE SLLPGPFPES HWKQGCELAP IFNELVDRVS LDGKFLQESL XXXXNADEFT DATA SEQUENCE SRLLDIHSKM LQINKKEDIR MGIVRSDYMI DEKTKSLLQI EMNTISTSFA DATA SEQUENCE LIGCLMTGLH KSLLSQYGKF LGLNSNRVPA NNAVDQSAEA LAKAWSEYNN DATA SEQUENCE PRAAILVVVQ VEERNMYEQH YISALLREKH HIRSIRKTLT EIDQEGKILP DATA SEQUENCE DGTLSVDGQA ISVVYFRAGY TPKDYPSESE WRARLLMEQS SAIKCPTISY DATA SEQUENCE HLVGTKKIQQ ELAKPGVLER FVENKDHIAK LRACFAGLWS LEDSDIVKKA DATA SEQUENCE IENPELFVMK PQXXXXXXNI YGDELRETLL KLQXXXXXXX XXYILMQRIF DATA SEQUENCE PATSPAILVR DGNWDTGHVI SEAGIFGTYL RNKDKIIINN ESGYMVRTKI DATA SEQUENCE SSSYEGGVLP GFGVVDTVYL T 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.255 175.800 -0.908 0.000 0.967 29 F CA 0.000 57.528 58.000 -0.786 0.000 1.383 29 F CB 0.000 38.753 39.000 -0.411 0.000 1.145 30 D N 1.722 121.919 120.400 -0.338 0.000 2.455 30 D HA 0.136 4.934 4.640 0.263 0.000 0.234 30 D C 0.826 176.975 176.300 -0.252 0.000 1.224 30 D CA 0.130 53.925 54.000 -0.341 0.000 0.999 30 D CB -0.356 40.319 40.800 -0.208 0.000 1.072 30 D HN 0.347 nan 8.370 nan 0.000 0.514 31 Y N 0.906 121.129 120.300 -0.128 0.000 2.465 31 Y HA -0.182 4.524 4.550 0.260 0.000 0.289 31 Y C 1.978 177.895 175.900 0.029 0.000 1.150 31 Y CA 0.642 58.695 58.100 -0.078 0.000 1.293 31 Y CB -0.089 38.322 38.460 -0.082 0.000 0.977 31 Y HN 0.602 nan 8.280 nan 0.000 0.556 32 H N -1.006 118.080 119.070 0.027 0.000 2.491 32 H HA -0.040 4.675 4.556 0.264 0.000 0.290 32 H C 1.603 176.943 175.328 0.020 0.000 1.050 32 H CA 0.102 56.158 56.048 0.014 0.000 1.309 32 H CB 0.207 29.949 29.762 -0.033 0.000 1.392 32 H HN 0.048 nan 8.280 nan 0.000 0.554 33 R N 0.653 121.217 120.500 0.106 0.000 2.334 33 R HA 0.198 4.696 4.340 0.263 0.000 0.220 33 R C -0.213 176.102 176.300 0.024 0.000 0.917 33 R CA -0.034 56.090 56.100 0.040 0.000 1.073 33 R CB -0.104 30.178 30.300 -0.030 0.000 1.056 33 R HN 0.250 nan 8.270 nan 0.000 0.506 34 I N 0.657 121.254 120.570 0.045 0.000 2.428 34 I HA 0.051 4.379 4.170 0.263 0.000 0.289 34 I C 0.267 176.412 176.117 0.048 0.000 1.019 34 I CA -0.885 60.437 61.300 0.036 0.000 1.351 34 I CB 1.032 39.039 38.000 0.012 0.000 1.412 34 I HN 0.046 nan 8.210 nan 0.000 0.513 35 D N 4.239 124.682 120.400 0.072 0.000 2.571 35 D HA -0.139 4.659 4.640 0.263 0.000 0.231 35 D C 1.092 177.425 176.300 0.054 0.000 1.133 35 D CA 0.510 54.553 54.000 0.070 0.000 0.862 35 D CB 0.876 41.723 40.800 0.078 0.000 1.179 35 D HN 0.548 nan 8.370 nan 0.000 0.474 36 Q N 2.643 122.501 119.800 0.098 0.000 2.135 36 Q HA -0.231 4.267 4.340 0.263 0.000 0.204 36 Q C 1.376 177.451 176.000 0.126 0.000 0.981 36 Q CA 1.516 57.422 55.803 0.172 0.000 0.856 36 Q CB 0.177 29.045 28.738 0.217 0.000 0.902 36 Q HN 0.506 nan 8.270 nan 0.000 0.425 37 K N -0.432 120.014 120.400 0.077 0.000 2.167 37 K HA -0.086 4.392 4.320 0.263 0.000 0.203 37 K C 1.966 178.567 176.600 0.000 0.000 1.052 37 K CA 0.700 57.019 56.287 0.053 0.000 0.956 37 K CB -0.049 32.474 32.500 0.038 0.000 0.735 37 K HN 0.162 nan 8.250 nan 0.000 0.451 38 L N 1.633 122.850 121.223 -0.011 0.000 1.994 38 L HA -0.156 4.341 4.340 0.263 0.000 0.208 38 L C 1.842 178.607 176.870 -0.174 0.000 1.071 38 L CA 1.568 56.385 54.840 -0.039 0.000 0.745 38 L CB -0.434 41.639 42.059 0.023 0.000 0.892 38 L HN 0.122 nan 8.230 nan 0.000 0.431 39 L N -0.872 120.203 121.223 -0.247 0.000 2.043 39 L HA -0.319 4.178 4.340 0.263 0.000 0.212 39 L C 2.658 179.175 176.870 -0.588 0.000 1.075 39 L CA 1.728 56.253 54.840 -0.525 0.000 0.752 39 L CB -0.654 40.934 42.059 -0.784 0.000 0.891 39 L HN 0.420 nan 8.230 nan 0.000 0.432 40 Q N -0.474 119.139 119.800 -0.312 0.000 2.181 40 Q HA -0.209 4.289 4.340 0.263 0.000 0.205 40 Q C 1.985 177.941 176.000 -0.074 0.000 0.980 40 Q CA 1.498 57.255 55.803 -0.077 0.000 0.862 40 Q CB -0.178 28.643 28.738 0.139 0.000 0.905 40 Q HN 0.517 nan 8.270 nan 0.000 0.429 41 N N 0.382 119.018 118.700 -0.107 0.000 2.135 41 N HA -0.050 4.847 4.740 0.263 0.000 0.186 41 N C 1.786 177.229 175.510 -0.113 0.000 1.027 41 N CA 0.981 54.007 53.050 -0.041 0.000 0.849 41 N CB -0.062 38.445 38.487 0.034 0.000 1.002 41 N HN 0.243 nan 8.380 nan 0.000 0.425 42 I N 0.435 120.747 120.570 -0.429 0.000 2.252 42 I HA -0.186 4.142 4.170 0.263 0.000 0.245 42 I C 2.116 178.042 176.117 -0.318 0.000 1.102 42 I CA 0.663 61.587 61.300 -0.627 0.000 1.385 42 I CB -0.269 37.215 38.000 -0.860 0.000 1.064 42 I HN -0.113 nan 8.210 nan 0.000 0.414 43 V N 0.239 119.961 119.914 -0.319 0.000 2.343 43 V HA -0.331 3.946 4.120 0.263 0.000 0.247 43 V C 2.330 178.377 176.094 -0.077 0.000 1.051 43 V CA 2.028 64.187 62.300 -0.235 0.000 1.036 43 V CB -0.758 30.874 31.823 -0.317 0.000 0.654 43 V HN 0.422 nan 8.190 nan 0.000 0.451 44 Y N 1.229 121.463 120.300 -0.110 0.000 2.165 44 Y HA -0.264 4.444 4.550 0.263 0.000 0.286 44 Y C 2.369 178.262 175.900 -0.011 0.000 1.155 44 Y CA 2.093 60.171 58.100 -0.037 0.000 1.164 44 Y CB -0.148 38.309 38.460 -0.006 0.000 0.978 44 Y HN 0.317 nan 8.280 nan 0.000 0.513 45 D N -0.057 120.453 120.400 0.184 0.000 2.178 45 D HA -0.137 4.660 4.640 0.263 0.000 0.202 45 D C 2.203 178.550 176.300 0.079 0.000 0.974 45 D CA 1.263 55.366 54.000 0.171 0.000 0.841 45 D CB -0.435 40.515 40.800 0.249 0.000 0.953 45 D HN 0.497 nan 8.370 nan 0.000 0.478 46 A N 0.347 123.160 122.820 -0.011 0.000 1.930 46 A HA -0.064 4.414 4.320 0.263 0.000 0.217 46 A C 2.321 179.888 177.584 -0.029 0.000 1.175 46 A CA 0.705 52.728 52.037 -0.023 0.000 0.627 46 A CB -0.598 18.340 19.000 -0.103 0.000 0.815 46 A HN 0.191 nan 8.150 nan 0.000 0.443 47 L N -0.730 120.402 121.223 -0.152 0.000 2.056 47 L HA -0.126 4.371 4.340 0.263 0.000 0.207 47 L C 2.526 179.306 176.870 -0.150 0.000 1.078 47 L CA 0.790 55.495 54.840 -0.225 0.000 0.749 47 L CB -0.542 41.331 42.059 -0.311 0.000 0.901 47 L HN 0.228 nan 8.230 nan 0.000 0.433 48 V N -0.782 119.021 119.914 -0.184 0.000 2.233 48 V HA -0.342 3.935 4.120 0.263 0.000 0.247 48 V C 2.102 178.201 176.094 0.007 0.000 1.050 48 V CA 2.379 64.610 62.300 -0.115 0.000 1.010 48 V CB -0.614 31.154 31.823 -0.091 0.000 0.637 48 V HN 0.614 nan 8.190 nan 0.000 0.444 49 W N 0.674 121.927 121.300 -0.078 0.000 2.358 49 W HA -0.198 4.621 4.660 0.265 0.000 0.303 49 W C 2.781 179.270 176.519 -0.050 0.000 1.208 49 W CA 1.876 59.194 57.345 -0.045 0.000 1.274 49 W CB -0.157 29.286 29.460 -0.028 0.000 1.138 49 W HN 0.146 nan 8.180 nan 0.000 0.515 50 S N -0.226 115.667 115.700 0.321 0.000 2.374 50 S HA -0.246 4.382 4.470 0.263 0.000 0.227 50 S C 1.602 176.213 174.600 0.018 0.000 1.037 50 S CA 2.146 60.473 58.200 0.212 0.000 1.024 50 S CB -0.903 62.393 63.200 0.159 0.000 0.861 50 S HN 0.363 nan 8.310 nan 0.000 0.456 51 T N 2.591 117.127 114.554 -0.030 0.000 2.812 51 T HA 0.103 4.610 4.350 0.263 0.000 0.264 51 T C 1.771 176.389 174.700 -0.137 0.000 1.042 51 T CA 0.820 62.877 62.100 -0.073 0.000 1.140 51 T CB -0.372 68.456 68.868 -0.067 0.000 0.870 51 T HN 0.244 nan 8.240 nan 0.000 0.445 52 L N 1.074 122.181 121.223 -0.192 0.000 2.201 52 L HA 0.001 4.499 4.340 0.263 0.000 0.212 52 L C 1.782 178.453 176.870 -0.331 0.000 1.105 52 L CA 0.946 55.637 54.840 -0.249 0.000 0.775 52 L CB -0.322 41.568 42.059 -0.282 0.000 0.913 52 L HN 0.291 nan 8.230 nan 0.000 0.440 53 N N -1.297 117.127 118.700 -0.458 0.000 2.234 53 N HA 0.046 4.943 4.740 0.263 0.000 0.227 53 N C 0.215 175.587 175.510 -0.229 0.000 1.151 53 N CA 0.092 52.849 53.050 -0.488 0.000 0.865 53 N CB 0.710 38.513 38.487 -1.139 0.000 1.066 53 N HN 0.175 nan 8.380 nan 0.000 0.515 54 C N 1.340 120.551 119.300 -0.149 0.000 4.300 54 C HA -0.201 4.417 4.460 0.263 0.000 0.304 54 C C 0.534 175.511 174.990 -0.022 0.000 1.367 54 C CA -0.329 58.640 59.018 -0.082 0.000 2.032 54 C CB -2.185 25.531 27.740 -0.040 0.000 1.285 54 C HN 0.391 nan 8.230 nan 0.000 0.737 55 L N 2.303 123.535 121.223 0.015 0.000 2.583 55 L HA 0.548 5.046 4.340 0.263 0.000 0.239 55 L C 0.037 176.946 176.870 0.065 0.000 1.347 55 L CA 0.653 55.536 54.840 0.072 0.000 1.246 55 L CB -0.522 41.633 42.059 0.161 0.000 1.496 55 L HN 0.440 nan 8.230 nan 0.000 0.413 56 L N 1.697 122.941 121.223 0.035 0.000 2.388 56 L HA 0.789 5.286 4.340 0.263 0.000 0.264 56 L C -0.643 176.282 176.870 0.091 0.000 0.998 56 L CA -1.030 53.818 54.840 0.014 0.000 0.817 56 L CB 2.188 44.182 42.059 -0.109 0.000 1.338 56 L HN 0.028 nan 8.230 nan 0.000 0.414 57 V N -1.666 118.312 119.914 0.108 0.000 3.102 57 V HA 0.809 5.087 4.120 0.263 0.000 0.312 57 V C 0.327 176.535 176.094 0.190 0.000 1.135 57 V CA -0.886 61.545 62.300 0.219 0.000 1.022 57 V CB 1.467 33.393 31.823 0.172 0.000 1.056 57 V HN 0.777 nan 8.190 nan 0.000 0.436 58 G N 0.261 109.208 108.800 0.246 0.000 2.414 58 G HA2 0.243 4.361 3.960 0.263 0.000 0.236 58 G HA3 0.243 4.361 3.960 0.263 0.000 0.236 58 G C -0.273 174.682 174.900 0.092 0.000 1.293 58 G CA 0.156 45.353 45.100 0.162 0.000 0.869 58 G HN 0.877 nan 8.290 nan 0.000 0.556 59 D N 2.012 122.450 120.400 0.063 0.000 2.339 59 D HA 0.040 4.838 4.640 0.263 0.000 0.256 59 D C 1.640 177.963 176.300 0.038 0.000 1.214 59 D CA -0.578 53.444 54.000 0.037 0.000 0.877 59 D CB 1.002 41.817 40.800 0.026 0.000 1.111 59 D HN 0.373 nan 8.370 nan 0.000 0.478 60 K N 1.966 122.388 120.400 0.037 0.000 2.211 60 K HA -0.157 4.321 4.320 0.263 0.000 0.204 60 K C 1.514 178.130 176.600 0.027 0.000 1.047 60 K CA 0.670 56.978 56.287 0.034 0.000 0.935 60 K CB -0.835 31.688 32.500 0.039 0.000 0.728 60 K HN 0.269 nan 8.250 nan 0.000 0.452 61 S N 0.546 116.260 115.700 0.024 0.000 2.515 61 S HA -0.002 4.626 4.470 0.263 0.000 0.231 61 S C 0.514 175.126 174.600 0.020 0.000 0.987 61 S CA -0.197 58.015 58.200 0.020 0.000 0.936 61 S CB -0.121 63.090 63.200 0.018 0.000 0.766 61 S HN 0.101 nan 8.310 nan 0.000 0.528 62 V N 3.963 123.892 119.914 0.023 0.000 2.394 62 V HA 0.236 4.514 4.120 0.263 0.000 0.282 62 V C 1.269 177.377 176.094 0.023 0.000 1.031 62 V CA -0.840 61.474 62.300 0.023 0.000 0.881 62 V CB 1.675 33.515 31.823 0.027 0.000 0.982 62 V HN 0.477 nan 8.190 nan 0.000 0.451 63 Q N 5.599 125.410 119.800 0.018 0.000 2.012 63 Q HA -0.269 4.229 4.340 0.263 0.000 0.211 63 Q C 1.269 177.279 176.000 0.015 0.000 1.009 63 Q CA 1.988 57.800 55.803 0.015 0.000 0.866 63 Q CB -0.369 28.376 28.738 0.012 0.000 0.945 63 Q HN 0.740 nan 8.270 nan 0.000 0.414 64 R N 1.452 121.963 120.500 0.018 0.000 2.320 64 R HA 0.099 4.597 4.340 0.263 0.000 0.211 64 R C 2.195 178.513 176.300 0.029 0.000 0.931 64 R CA 0.642 56.753 56.100 0.019 0.000 1.071 64 R CB 0.033 30.344 30.300 0.018 0.000 1.025 64 R HN 0.479 nan 8.270 nan 0.000 0.495 65 S N -0.704 115.019 115.700 0.037 0.000 2.515 65 S HA -0.023 4.605 4.470 0.263 0.000 0.231 65 S C 1.692 176.327 174.600 0.058 0.000 0.987 65 S CA 0.653 58.889 58.200 0.061 0.000 0.936 65 S CB 0.228 63.469 63.200 0.068 0.000 0.766 65 S HN 0.401 nan 8.310 nan 0.000 0.528 66 G N 0.335 109.151 108.800 0.027 0.000 3.189 66 G HA2 0.328 4.446 3.960 0.263 0.000 0.225 66 G HA3 0.328 4.446 3.960 0.263 0.000 0.225 66 G C 1.346 176.237 174.900 -0.015 0.000 1.159 66 G CA -0.485 44.616 45.100 0.002 0.000 0.763 66 G HN 0.488 nan 8.290 nan 0.000 0.549 67 R N -1.169 119.331 120.500 0.000 0.000 2.428 67 R HA 0.190 4.688 4.340 0.263 0.000 0.193 67 R C -0.273 176.032 176.300 0.008 0.000 0.852 67 R CA 0.066 56.163 56.100 -0.005 0.000 1.055 67 R CB 0.907 31.204 30.300 -0.005 0.000 1.343 67 R HN 0.139 nan 8.270 nan 0.000 0.655 68 V N 4.622 124.551 119.914 0.025 0.000 2.350 68 V HA 0.292 4.569 4.120 0.263 0.000 0.276 68 V C -2.316 173.820 176.094 0.070 0.000 1.028 68 V CA -2.105 60.216 62.300 0.034 0.000 0.860 68 V CB 1.168 33.008 31.823 0.029 0.000 0.990 68 V HN 0.016 nan 8.190 nan 0.000 0.453 69 P HA 0.309 nan 4.420 nan 0.000 0.272 69 P C 1.048 178.441 177.300 0.155 0.000 1.230 69 P CA 0.879 64.083 63.100 0.173 0.000 0.788 69 P CB 0.786 32.546 31.700 0.100 0.000 0.949 70 G N -0.178 108.741 108.800 0.198 0.000 2.199 70 G HA2 -0.169 3.949 3.960 0.263 0.000 0.254 70 G HA3 -0.169 3.949 3.960 0.263 0.000 0.254 70 G C -0.013 174.914 174.900 0.045 0.000 0.982 70 G CA 0.233 45.371 45.100 0.065 0.000 0.632 70 G HN 0.783 nan 8.290 nan 0.000 0.529 71 V N -3.091 116.867 119.914 0.073 0.000 2.680 71 V HA 0.910 5.188 4.120 0.263 0.000 0.309 71 V C 1.003 177.132 176.094 0.058 0.000 1.052 71 V CA 0.085 62.414 62.300 0.049 0.000 0.908 71 V CB 1.361 33.208 31.823 0.040 0.000 1.001 71 V HN 2.209 nan 8.190 nan 0.000 0.431 72 G N 3.232 112.055 108.800 0.038 0.000 2.298 72 G HA2 -0.164 3.954 3.960 0.263 0.000 0.287 72 G HA3 -0.164 3.954 3.960 0.263 0.000 0.287 72 G C -0.576 174.350 174.900 0.044 0.000 1.075 72 G CA 0.484 45.607 45.100 0.039 0.000 0.960 72 G HN 1.095 nan 8.290 nan 0.000 0.502 73 L N -0.944 120.294 121.223 0.025 0.000 2.344 73 L HA 0.900 5.398 4.340 0.263 0.000 0.272 73 L C 0.451 177.327 176.870 0.009 0.000 1.035 73 L CA -1.225 53.623 54.840 0.014 0.000 0.807 73 L CB 2.028 44.062 42.059 -0.042 0.000 1.237 73 L HN 0.126 nan 8.230 nan 0.000 0.442 74 V N 0.290 120.206 119.914 0.003 0.000 3.087 74 V HA 0.364 4.641 4.120 0.263 0.000 0.306 74 V C -0.964 175.108 176.094 -0.035 0.000 1.187 74 V CA -0.671 61.621 62.300 -0.014 0.000 0.999 74 V CB 2.271 34.055 31.823 -0.064 0.000 1.049 74 V HN 0.952 nan 8.190 nan 0.000 0.431 75 H N 4.630 123.708 119.070 0.013 0.000 2.836 75 H HA 0.381 5.094 4.556 0.262 0.000 0.368 75 H C -0.192 175.156 175.328 0.032 0.000 1.164 75 H CA -0.490 55.568 56.048 0.016 0.000 1.425 75 H CB 0.319 30.088 29.762 0.012 0.000 1.414 75 H HN 0.462 nan 8.280 nan 0.000 0.614 76 L N 2.930 124.164 121.223 0.018 0.000 2.453 76 L HA 0.136 4.634 4.340 0.263 0.000 0.272 76 L C -1.970 174.885 176.870 -0.026 0.000 1.182 76 L CA -1.608 53.218 54.840 -0.023 0.000 0.858 76 L CB 0.005 42.070 42.059 0.010 0.000 1.120 76 L HN 0.747 nan 8.230 nan 0.000 0.474 77 P HA 0.112 nan 4.420 nan 0.000 0.261 77 P C -0.936 176.382 177.300 0.031 0.000 1.183 77 P CA 0.087 63.193 63.100 0.009 0.000 0.761 77 P CB 0.451 32.139 31.700 -0.021 0.000 0.785 78 L N 0.203 121.478 121.223 0.085 0.000 2.415 78 L HA 0.751 5.249 4.340 0.263 0.000 0.256 78 L C -0.214 176.682 176.870 0.044 0.000 1.010 78 L CA -0.993 53.869 54.840 0.037 0.000 0.826 78 L CB 1.576 43.659 42.059 0.039 0.000 1.405 78 L HN 0.065 nan 8.230 nan 0.000 0.410 79 S N 0.512 116.241 115.700 0.047 0.000 2.513 79 S HA 0.391 5.018 4.470 0.263 0.000 0.276 79 S C 0.852 175.518 174.600 0.109 0.000 1.254 79 S CA -0.521 57.722 58.200 0.072 0.000 1.053 79 S CB 0.620 63.875 63.200 0.092 0.000 0.958 79 S HN 0.760 nan 8.310 nan 0.000 0.491 80 L N 5.884 127.094 121.223 -0.022 0.000 2.046 80 L HA 0.283 4.780 4.340 0.263 0.000 0.208 80 L C -0.141 176.585 176.870 -0.241 0.000 1.077 80 L CA 1.875 56.641 54.840 -0.123 0.000 0.747 80 L CB -0.182 41.719 42.059 -0.263 0.000 0.896 80 L HN 0.694 nan 8.230 nan 0.000 0.432 81 L N -0.230 120.702 121.223 -0.486 0.000 2.445 81 L HA 0.442 4.940 4.340 0.263 0.000 0.262 81 L C -2.488 174.014 176.870 -0.614 0.000 0.974 81 L CA -1.925 52.385 54.840 -0.883 0.000 0.822 81 L CB 1.983 43.276 42.059 -1.276 0.000 1.339 81 L HN -0.190 nan 8.230 nan 0.000 0.409 82 P HA 0.151 nan 4.420 nan 0.000 0.275 82 P C -0.329 177.037 177.300 0.110 0.000 1.228 82 P CA -0.105 62.924 63.100 -0.118 0.000 0.786 82 P CB 1.193 32.870 31.700 -0.038 0.000 0.927 83 G N 2.447 111.328 108.800 0.136 0.000 2.476 83 G HA2 0.509 4.627 3.960 0.263 0.000 0.286 83 G HA3 0.509 4.627 3.960 0.263 0.000 0.286 83 G C -2.514 172.446 174.900 0.100 0.000 1.177 83 G CA -1.494 43.671 45.100 0.108 0.000 0.870 83 G HN 0.372 nan 8.290 nan 0.000 0.528 84 P HA 0.451 nan 4.420 nan 0.000 0.276 84 P C -1.364 176.024 177.300 0.146 0.000 1.252 84 P CA -0.336 62.804 63.100 0.067 0.000 0.802 84 P CB 1.298 32.965 31.700 -0.055 0.000 1.035 85 F N 0.866 120.783 119.950 -0.055 0.000 2.683 85 F HA 0.331 4.953 4.527 0.158 0.000 0.333 85 F C -2.826 172.935 175.800 -0.065 0.000 1.160 85 F CA -2.296 55.679 58.000 -0.042 0.000 1.099 85 F CB 1.683 40.664 39.000 -0.032 0.000 1.344 85 F HN 0.099 nan 8.300 nan 0.000 0.534 86 P HA 0.066 nan 4.420 nan 0.000 0.263 86 P C 0.538 177.958 177.300 0.199 0.000 1.195 86 P CA 0.414 63.488 63.100 -0.043 0.000 0.762 86 P CB 0.783 32.278 31.700 -0.342 0.000 0.799 87 E N 2.778 123.056 120.200 0.130 0.000 2.160 87 E HA -0.215 4.293 4.350 0.263 0.000 0.195 87 E C 1.451 178.194 176.600 0.238 0.000 0.991 87 E CA 1.770 58.273 56.400 0.172 0.000 0.810 87 E CB -0.021 29.715 29.700 0.060 0.000 0.742 87 E HN 0.507 nan 8.360 nan 0.000 0.466 88 S N -0.320 115.504 115.700 0.206 0.000 2.382 88 S HA -0.188 4.440 4.470 0.263 0.000 0.228 88 S C 1.686 176.471 174.600 0.309 0.000 1.027 88 S CA 1.341 59.679 58.200 0.232 0.000 0.991 88 S CB -0.482 62.855 63.200 0.228 0.000 0.823 88 S HN 0.388 nan 8.310 nan 0.000 0.469 89 H N -0.517 118.637 119.070 0.140 0.000 2.448 89 H HA 0.179 4.871 4.556 0.227 0.000 0.292 89 H C 1.678 177.201 175.328 0.326 0.000 1.035 89 H CA 0.677 56.820 56.048 0.158 0.000 1.349 89 H CB -0.575 29.214 29.762 0.044 0.000 1.425 89 H HN 0.490 nan 8.280 nan 0.000 0.539 90 W N 2.345 123.889 121.300 0.406 0.000 2.335 90 W HA -0.225 4.589 4.660 0.258 0.000 0.311 90 W C 1.403 177.928 176.519 0.012 0.000 1.213 90 W CA 1.556 58.980 57.345 0.132 0.000 1.274 90 W CB 0.039 29.504 29.460 0.007 0.000 1.148 90 W HN 0.197 nan 8.180 nan 0.000 0.498 91 K N 0.090 120.584 120.400 0.156 0.000 2.097 91 K HA -0.221 4.257 4.320 0.263 0.000 0.206 91 K C 2.052 178.600 176.600 -0.087 0.000 1.049 91 K CA 1.609 57.907 56.287 0.018 0.000 0.933 91 K CB -0.522 32.021 32.500 0.072 0.000 0.717 91 K HN 0.268 nan 8.250 nan 0.000 0.442 92 Q N -0.035 119.712 119.800 -0.088 0.000 2.096 92 Q HA -0.154 4.343 4.340 0.263 0.000 0.204 92 Q C 2.288 178.135 176.000 -0.256 0.000 0.982 92 Q CA 1.624 57.327 55.803 -0.166 0.000 0.850 92 Q CB -0.323 28.287 28.738 -0.212 0.000 0.901 92 Q HN 0.501 nan 8.270 nan 0.000 0.422 93 G N 0.268 108.844 108.800 -0.373 0.000 2.418 93 G HA2 -0.331 3.786 3.960 0.263 0.000 0.217 93 G HA3 -0.331 3.786 3.960 0.263 0.000 0.217 93 G C 1.615 176.309 174.900 -0.343 0.000 1.158 93 G CA 0.924 45.693 45.100 -0.551 0.000 0.771 93 G HN 0.508 nan 8.290 nan 0.000 0.545 94 C N 0.618 119.699 119.300 -0.366 0.000 2.413 94 C HA -0.046 4.571 4.460 0.263 0.000 0.277 94 C C 2.738 177.660 174.990 -0.113 0.000 1.228 94 C CA 1.813 60.695 59.018 -0.226 0.000 1.731 94 C CB -1.019 26.614 27.740 -0.179 0.000 2.042 94 C HN 0.617 nan 8.230 nan 0.000 0.468 95 E N -0.206 119.924 120.200 -0.117 0.000 2.118 95 E HA -0.208 4.300 4.350 0.263 0.000 0.195 95 E C 1.897 178.426 176.600 -0.118 0.000 0.992 95 E CA 1.106 57.446 56.400 -0.099 0.000 0.804 95 E CB -0.260 29.377 29.700 -0.105 0.000 0.741 95 E HN 0.476 nan 8.360 nan 0.000 0.458 96 L N 0.374 121.534 121.223 -0.105 0.000 2.291 96 L HA 0.010 4.508 4.340 0.263 0.000 0.214 96 L C 2.092 178.996 176.870 0.056 0.000 1.120 96 L CA 1.088 55.875 54.840 -0.089 0.000 0.799 96 L CB -1.017 41.058 42.059 0.026 0.000 0.925 96 L HN 0.013 nan 8.230 nan 0.000 0.446 97 A N 1.221 124.099 122.820 0.097 0.000 1.859 97 A HA -0.143 4.334 4.320 0.263 0.000 0.217 97 A C -0.121 177.537 177.584 0.124 0.000 1.198 97 A CA 2.092 54.224 52.037 0.158 0.000 0.629 97 A CB -2.014 17.051 19.000 0.108 0.000 0.830 97 A HN 0.401 nan 8.150 nan 0.000 0.446 98 P HA -0.071 nan 4.420 nan 0.000 0.221 98 P C 1.398 178.694 177.300 -0.006 0.000 1.150 98 P CA 0.942 64.081 63.100 0.065 0.000 0.800 98 P CB -0.139 31.588 31.700 0.044 0.000 0.787 99 I N -1.979 118.508 120.570 -0.137 0.000 2.353 99 I HA -0.177 4.151 4.170 0.263 0.000 0.248 99 I C 2.309 178.309 176.117 -0.195 0.000 1.119 99 I CA 1.099 62.232 61.300 -0.279 0.000 1.417 99 I CB -0.629 37.054 38.000 -0.528 0.000 1.078 99 I HN -0.221 nan 8.210 nan 0.000 0.421 100 F N 1.508 121.420 119.950 -0.062 0.000 2.102 100 F HA -0.211 4.452 4.527 0.228 0.000 0.298 100 F C 2.398 178.128 175.800 -0.116 0.000 1.105 100 F CA 1.301 59.267 58.000 -0.056 0.000 1.239 100 F CB -0.944 38.044 39.000 -0.019 0.000 0.991 100 F HN 0.109 nan 8.300 nan 0.000 0.474 101 N N 0.289 119.043 118.700 0.090 0.000 2.061 101 N HA -0.237 4.660 4.740 0.263 0.000 0.193 101 N C 1.905 177.191 175.510 -0.373 0.000 1.030 101 N CA 1.657 54.637 53.050 -0.117 0.000 0.856 101 N CB -0.594 37.918 38.487 0.041 0.000 1.023 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 E N 0.632 120.739 120.200 -0.155 0.000 2.072 102 E HA -0.061 4.447 4.350 0.263 0.000 0.191 102 E C 1.887 178.422 176.600 -0.108 0.000 0.985 102 E CA 0.369 56.706 56.400 -0.105 0.000 0.801 102 E CB -0.417 29.329 29.700 0.077 0.000 0.750 102 E HN 0.210 nan 8.360 nan 0.000 0.452 103 L N -0.163 121.017 121.223 -0.072 0.000 2.012 103 L HA -0.144 4.354 4.340 0.263 0.000 0.210 103 L C 2.230 179.001 176.870 -0.165 0.000 1.073 103 L CA 1.576 56.383 54.840 -0.055 0.000 0.748 103 L CB -0.690 41.379 42.059 0.016 0.000 0.891 103 L HN 0.120 nan 8.230 nan 0.000 0.431 104 V N -0.202 119.576 119.914 -0.227 0.000 2.332 104 V HA -0.333 3.945 4.120 0.263 0.000 0.248 104 V C 2.315 178.056 176.094 -0.588 0.000 1.055 104 V CA 2.091 64.138 62.300 -0.421 0.000 1.038 104 V CB -0.778 30.745 31.823 -0.500 0.000 0.651 104 V HN 0.578 nan 8.190 nan 0.000 0.450 105 D N -0.512 119.576 120.400 -0.520 0.000 2.097 105 D HA -0.165 4.632 4.640 0.263 0.000 0.195 105 D C 2.462 178.711 176.300 -0.086 0.000 0.989 105 D CA 1.172 55.008 54.000 -0.274 0.000 0.827 105 D CB -0.045 40.674 40.800 -0.135 0.000 0.966 105 D HN 0.196 nan 8.370 nan 0.000 0.456 106 R N -0.118 120.340 120.500 -0.070 0.000 2.075 106 R HA -0.070 4.428 4.340 0.263 0.000 0.232 106 R C 2.355 178.635 176.300 -0.033 0.000 1.126 106 R CA 0.821 56.936 56.100 0.025 0.000 0.963 106 R CB -0.508 29.857 30.300 0.108 0.000 0.858 106 R HN 0.217 nan 8.270 nan 0.000 0.435 107 V N 1.331 121.079 119.914 -0.276 0.000 2.407 107 V HA -0.239 4.039 4.120 0.263 0.000 0.248 107 V C 2.463 178.449 176.094 -0.181 0.000 1.055 107 V CA 2.124 64.108 62.300 -0.528 0.000 1.049 107 V CB -0.571 30.816 31.823 -0.726 0.000 0.662 107 V HN 0.460 nan 8.190 nan 0.000 0.455 108 S N -0.130 115.490 115.700 -0.133 0.000 2.447 108 S HA -0.056 4.571 4.470 0.263 0.000 0.233 108 S C 1.808 176.477 174.600 0.116 0.000 1.006 108 S CA 1.156 59.352 58.200 -0.007 0.000 0.957 108 S CB -0.526 62.711 63.200 0.062 0.000 0.773 108 S HN 0.559 nan 8.310 nan 0.000 0.507 109 L N 0.951 122.243 121.223 0.115 0.000 2.395 109 L HA 0.175 4.673 4.340 0.263 0.000 0.218 109 L C 0.923 177.895 176.870 0.171 0.000 1.130 109 L CA 0.527 55.459 54.840 0.153 0.000 0.826 109 L CB -0.291 41.851 42.059 0.138 0.000 0.941 109 L HN 0.251 nan 8.230 nan 0.000 0.451 110 D N 0.567 121.080 120.400 0.187 0.000 2.563 110 D HA 0.106 4.903 4.640 0.263 0.000 0.222 110 D C 1.244 177.714 176.300 0.283 0.000 1.145 110 D CA 0.040 54.188 54.000 0.246 0.000 1.001 110 D CB 1.147 42.151 40.800 0.341 0.000 1.049 110 D HN 0.107 nan 8.370 nan 0.000 0.515 111 G N 2.881 111.833 108.800 0.254 0.000 2.440 111 G HA2 -0.302 3.815 3.960 0.263 0.000 0.218 111 G HA3 -0.302 3.815 3.960 0.263 0.000 0.218 111 G C 1.418 176.473 174.900 0.258 0.000 1.154 111 G CA 0.763 46.054 45.100 0.319 0.000 0.767 111 G HN 0.461 nan 8.290 nan 0.000 0.552 112 K N -0.327 120.190 120.400 0.195 0.000 2.026 112 K HA -0.105 4.373 4.320 0.263 0.000 0.208 112 K C 2.202 178.917 176.600 0.191 0.000 1.048 112 K CA 1.264 57.645 56.287 0.156 0.000 0.929 112 K CB -0.397 32.179 32.500 0.127 0.000 0.713 112 K HN 0.258 nan 8.250 nan 0.000 0.439 113 F N 2.078 122.096 119.950 0.113 0.000 2.095 113 F HA -0.207 4.476 4.527 0.260 0.000 0.298 113 F C 1.786 177.624 175.800 0.063 0.000 1.104 113 F CA 1.482 59.553 58.000 0.118 0.000 1.232 113 F CB -0.243 38.890 39.000 0.222 0.000 0.987 113 F HN -0.015 nan 8.300 nan 0.000 0.475 114 L N -0.087 121.181 121.223 0.075 0.000 2.012 114 L HA -0.258 4.240 4.340 0.263 0.000 0.210 114 L C 2.725 179.517 176.870 -0.129 0.000 1.073 114 L CA 1.376 56.145 54.840 -0.118 0.000 0.748 114 L CB -0.889 41.132 42.059 -0.062 0.000 0.891 114 L HN 0.229 nan 8.230 nan 0.000 0.431 115 Q N -0.076 119.725 119.800 0.003 0.000 2.046 115 Q HA -0.183 4.315 4.340 0.263 0.000 0.200 115 Q C 2.121 178.082 176.000 -0.064 0.000 0.975 115 Q CA 1.410 57.211 55.803 -0.003 0.000 0.836 115 Q CB -0.205 28.562 28.738 0.048 0.000 0.896 115 Q HN 0.592 nan 8.270 nan 0.000 0.428 116 E N 0.538 120.699 120.200 -0.064 0.000 2.077 116 E HA -0.103 4.405 4.350 0.263 0.000 0.193 116 E C 2.127 178.637 176.600 -0.150 0.000 0.989 116 E CA 1.118 57.471 56.400 -0.078 0.000 0.800 116 E CB -0.078 29.604 29.700 -0.030 0.000 0.746 116 E HN 0.194 nan 8.360 nan 0.000 0.452 117 S N 0.956 116.483 115.700 -0.288 0.000 2.399 117 S HA -0.074 4.554 4.470 0.263 0.000 0.231 117 S C 1.364 175.830 174.600 -0.224 0.000 1.022 117 S CA 0.721 58.720 58.200 -0.335 0.000 0.983 117 S CB -0.057 62.769 63.200 -0.624 0.000 0.803 117 S HN 0.071 nan 8.310 nan 0.000 0.480 124 A N 0.571 123.333 122.820 -0.096 0.000 2.462 124 A HA 0.310 4.787 4.320 0.263 0.000 0.261 124 A C -0.327 177.219 177.584 -0.063 0.000 1.323 124 A CA 0.280 52.270 52.037 -0.077 0.000 0.913 124 A CB -0.723 18.231 19.000 -0.077 0.000 1.028 124 A HN 0.577 nan 8.150 nan 0.000 0.511 125 D N -1.539 118.824 120.400 -0.061 0.000 2.185 125 D HA 0.415 5.213 4.640 0.263 0.000 0.247 125 D C 0.540 176.826 176.300 -0.025 0.000 1.027 125 D CA -0.432 53.552 54.000 -0.026 0.000 0.861 125 D CB 1.150 41.945 40.800 -0.009 0.000 1.202 125 D HN 0.051 nan 8.370 nan 0.000 0.453 126 E N 1.512 121.717 120.200 0.009 0.000 2.107 126 E HA -0.002 4.506 4.350 0.263 0.000 0.191 126 E C 1.201 177.801 176.600 0.001 0.000 0.982 126 E CA 0.615 57.010 56.400 -0.009 0.000 0.809 126 E CB -0.300 29.415 29.700 0.025 0.000 0.756 126 E HN 0.582 nan 8.360 nan 0.000 0.459 127 F N 1.384 121.299 119.950 -0.059 0.000 2.113 127 F HA -0.149 4.535 4.527 0.261 0.000 0.297 127 F C 2.093 177.833 175.800 -0.101 0.000 1.103 127 F CA 1.500 59.484 58.000 -0.027 0.000 1.248 127 F CB -0.553 38.461 39.000 0.023 0.000 0.999 127 F HN -0.107 nan 8.300 nan 0.000 0.475 128 T N -0.357 114.099 114.554 -0.164 0.000 2.788 128 T HA -0.197 4.311 4.350 0.263 0.000 0.268 128 T C 2.285 176.795 174.700 -0.318 0.000 1.044 128 T CA 1.729 63.652 62.100 -0.296 0.000 1.139 128 T CB -0.611 68.177 68.868 -0.134 0.000 0.867 128 T HN 0.474 nan 8.240 nan 0.000 0.454 129 S N 1.496 117.049 115.700 -0.246 0.000 2.402 129 S HA -0.085 4.543 4.470 0.263 0.000 0.229 129 S C 2.105 176.491 174.600 -0.356 0.000 1.021 129 S CA 0.528 58.578 58.200 -0.248 0.000 0.974 129 S CB -0.230 62.856 63.200 -0.190 0.000 0.800 129 S HN 0.220 nan 8.310 nan 0.000 0.484 130 R N 1.204 121.399 120.500 -0.510 0.000 2.115 130 R HA 0.204 4.702 4.340 0.263 0.000 0.230 130 R C 2.281 178.170 176.300 -0.686 0.000 1.111 130 R CA 1.019 56.630 56.100 -0.816 0.000 0.976 130 R CB -1.253 28.128 30.300 -1.531 0.000 0.870 130 R HN 0.502 nan 8.270 nan 0.000 0.445 131 L N 0.117 120.992 121.223 -0.581 0.000 2.109 131 L HA -0.067 4.431 4.340 0.263 0.000 0.207 131 L C 2.397 179.110 176.870 -0.262 0.000 1.086 131 L CA 0.791 55.373 54.840 -0.431 0.000 0.760 131 L CB -0.445 41.232 42.059 -0.637 0.000 0.910 131 L HN 0.087 nan 8.230 nan 0.000 0.437 132 L N -0.279 120.795 121.223 -0.249 0.000 2.083 132 L HA -0.226 4.272 4.340 0.263 0.000 0.209 132 L C 2.234 179.050 176.870 -0.089 0.000 1.083 132 L CA 1.002 55.770 54.840 -0.120 0.000 0.752 132 L CB -0.565 41.414 42.059 -0.135 0.000 0.899 132 L HN 0.298 nan 8.230 nan 0.000 0.433 133 D N 0.364 120.661 120.400 -0.172 0.000 2.092 133 D HA -0.194 4.604 4.640 0.263 0.000 0.193 133 D C 2.222 178.460 176.300 -0.103 0.000 0.994 133 D CA 1.406 55.312 54.000 -0.157 0.000 0.828 133 D CB -0.174 40.484 40.800 -0.237 0.000 0.963 133 D HN 0.291 nan 8.370 nan 0.000 0.450 134 I N 0.309 120.822 120.570 -0.095 0.000 2.226 134 I HA -0.266 4.062 4.170 0.263 0.000 0.245 134 I C 2.493 178.627 176.117 0.029 0.000 1.100 134 I CA 1.104 62.396 61.300 -0.014 0.000 1.374 134 I CB -0.303 37.715 38.000 0.030 0.000 1.057 134 I HN 0.190 nan 8.210 nan 0.000 0.413 135 H N 0.571 119.600 119.070 -0.068 0.000 2.321 135 H HA -0.156 4.559 4.556 0.265 0.000 0.300 135 H C 2.419 177.728 175.328 -0.031 0.000 1.087 135 H CA 1.848 57.872 56.048 -0.040 0.000 1.319 135 H CB 0.273 30.000 29.762 -0.058 0.000 1.379 135 H HN 0.209 nan 8.280 nan 0.000 0.501 136 S N 0.499 116.119 115.700 -0.133 0.000 2.374 136 S HA -0.146 4.481 4.470 0.263 0.000 0.227 136 S C 2.045 176.570 174.600 -0.124 0.000 1.037 136 S CA 1.434 59.540 58.200 -0.157 0.000 1.024 136 S CB -0.113 63.031 63.200 -0.093 0.000 0.861 136 S HN 0.425 nan 8.310 nan 0.000 0.456 137 K N 0.291 120.642 120.400 -0.081 0.000 2.063 137 K HA -0.030 4.448 4.320 0.263 0.000 0.208 137 K C 2.067 178.637 176.600 -0.049 0.000 1.048 137 K CA 1.240 57.496 56.287 -0.052 0.000 0.928 137 K CB -0.141 32.344 32.500 -0.026 0.000 0.713 137 K HN 0.241 nan 8.250 nan 0.000 0.442 138 M N 0.065 119.629 119.600 -0.059 0.000 2.200 138 M HA -0.071 4.566 4.480 0.263 0.000 0.265 138 M C 1.963 178.214 176.300 -0.081 0.000 1.066 138 M CA 1.183 56.459 55.300 -0.041 0.000 1.127 138 M CB -0.730 31.873 32.600 0.005 0.000 1.379 138 M HN 0.063 nan 8.290 nan 0.000 0.420 139 L N 0.434 121.552 121.223 -0.176 0.000 2.017 139 L HA -0.196 4.302 4.340 0.263 0.000 0.208 139 L C 2.482 179.303 176.870 -0.082 0.000 1.073 139 L CA 1.838 56.583 54.840 -0.160 0.000 0.745 139 L CB -1.250 40.664 42.059 -0.242 0.000 0.894 139 L HN 0.398 nan 8.230 nan 0.000 0.432 140 Q N -0.753 119.002 119.800 -0.074 0.000 2.014 140 Q HA -0.233 4.265 4.340 0.263 0.000 0.207 140 Q C 2.302 178.286 176.000 -0.027 0.000 0.993 140 Q CA 1.954 57.731 55.803 -0.044 0.000 0.850 140 Q CB -0.305 28.408 28.738 -0.041 0.000 0.916 140 Q HN 0.466 nan 8.270 nan 0.000 0.417 141 I N 0.828 121.385 120.570 -0.022 0.000 2.335 141 I HA -0.242 4.085 4.170 0.263 0.000 0.251 141 I C 0.662 176.778 176.117 -0.001 0.000 1.129 141 I CA 0.344 61.640 61.300 -0.007 0.000 1.402 141 I CB -0.372 37.629 38.000 0.002 0.000 1.069 141 I HN 0.373 nan 8.210 nan 0.000 0.424 142 N N 2.305 121.002 118.700 -0.005 0.000 2.699 142 N HA -0.184 4.714 4.740 0.263 0.000 0.256 142 N C -0.232 175.286 175.510 0.014 0.000 0.993 142 N CA 0.784 53.836 53.050 0.003 0.000 0.759 142 N CB -0.664 37.824 38.487 0.001 0.000 0.906 142 N HN 0.537 nan 8.380 nan 0.000 0.541 143 K N 0.210 120.623 120.400 0.021 0.000 2.322 143 K HA 0.242 4.720 4.320 0.263 0.000 0.283 143 K C 1.347 177.967 176.600 0.033 0.000 1.042 143 K CA -0.725 55.578 56.287 0.026 0.000 0.958 143 K CB 1.400 33.920 32.500 0.032 0.000 0.984 143 K HN -0.162 nan 8.250 nan 0.000 0.473 144 K N 2.143 122.559 120.400 0.027 0.000 2.017 144 K HA -0.335 4.142 4.320 0.263 0.000 0.229 144 K C -0.031 176.594 176.600 0.042 0.000 1.004 144 K CA 2.373 58.677 56.287 0.029 0.000 0.991 144 K CB -0.553 31.957 32.500 0.017 0.000 0.773 144 K HN 1.134 nan 8.250 nan 0.000 0.453 145 E N 0.685 120.911 120.200 0.043 0.000 2.291 145 E HA -0.216 4.292 4.350 0.263 0.000 0.181 145 E C -0.327 176.307 176.600 0.057 0.000 1.480 145 E CA 0.458 56.892 56.400 0.056 0.000 0.674 145 E CB -0.629 29.114 29.700 0.072 0.000 1.108 145 E HN 0.232 nan 8.360 nan 0.000 0.357 146 D N 0.555 120.978 120.400 0.039 0.000 2.144 146 D HA -0.023 4.775 4.640 0.263 0.000 0.199 146 D C 0.923 177.251 176.300 0.047 0.000 0.984 146 D CA 1.228 55.249 54.000 0.036 0.000 0.834 146 D CB 0.113 40.919 40.800 0.010 0.000 0.955 146 D HN 0.457 nan 8.370 nan 0.000 0.465 147 I N 1.065 121.666 120.570 0.050 0.000 2.312 147 I HA 0.287 4.615 4.170 0.263 0.000 0.290 147 I C 0.301 176.458 176.117 0.068 0.000 1.008 147 I CA -0.396 60.938 61.300 0.057 0.000 1.226 147 I CB 1.225 39.265 38.000 0.067 0.000 1.371 147 I HN -0.315 nan 8.210 nan 0.000 0.468 148 R N 7.427 127.973 120.500 0.076 0.000 2.807 148 R HA 0.857 5.355 4.340 0.263 0.000 0.276 148 R C -0.861 175.496 176.300 0.095 0.000 0.979 148 R CA -0.916 55.226 56.100 0.070 0.000 0.928 148 R CB 2.802 33.200 30.300 0.164 0.000 1.191 148 R HN 0.693 nan 8.270 nan 0.000 0.471 149 M N -1.067 118.543 119.600 0.016 0.000 2.603 149 M HA 0.715 5.353 4.480 0.263 0.000 0.275 149 M C -1.469 174.860 176.300 0.048 0.000 1.226 149 M CA -0.792 54.577 55.300 0.115 0.000 0.870 149 M CB 2.664 35.303 32.600 0.064 0.000 1.716 149 M HN 0.619 nan 8.290 nan 0.000 0.482 150 G N 1.863 110.812 108.800 0.248 0.000 2.719 150 G HA2 0.739 4.856 3.960 0.263 0.000 0.298 150 G HA3 0.739 4.856 3.960 0.263 0.000 0.298 150 G C -1.954 173.082 174.900 0.228 0.000 1.411 150 G CA -0.812 44.453 45.100 0.275 0.000 0.991 150 G HN 0.805 nan 8.290 nan 0.000 0.509 151 I N 2.198 122.884 120.570 0.194 0.000 2.420 151 I HA 0.445 4.772 4.170 0.263 0.000 0.282 151 I C 0.086 176.322 176.117 0.198 0.000 1.019 151 I CA -0.936 60.467 61.300 0.171 0.000 1.130 151 I CB 1.582 39.649 38.000 0.113 0.000 1.262 151 I HN 0.449 nan 8.210 nan 0.000 0.454 152 V N 3.115 123.154 119.914 0.208 0.000 3.158 152 V HA 0.729 5.007 4.120 0.263 0.000 0.311 152 V C -0.729 175.456 176.094 0.152 0.000 1.181 152 V CA -0.908 61.477 62.300 0.141 0.000 1.054 152 V CB 2.406 34.275 31.823 0.077 0.000 1.085 152 V HN 0.783 nan 8.190 nan 0.000 0.446 153 R N 0.600 121.088 120.500 -0.020 0.000 2.508 153 R HA 0.551 5.048 4.340 0.263 0.000 0.283 153 R C -1.357 174.775 176.300 -0.279 0.000 1.120 153 R CA -0.099 55.892 56.100 -0.182 0.000 0.958 153 R CB 2.073 32.173 30.300 -0.334 0.000 1.215 153 R HN 1.052 nan 8.270 nan 0.000 0.427 154 S N 2.710 118.211 115.700 -0.332 0.000 2.429 154 S HA 0.296 4.924 4.470 0.263 0.000 0.302 154 S C -0.865 173.355 174.600 -0.634 0.000 1.115 154 S CA -0.655 57.212 58.200 -0.555 0.000 1.095 154 S CB 0.817 63.641 63.200 -0.626 0.000 0.987 154 S HN 0.477 nan 8.310 nan 0.000 0.474 155 D N 3.610 123.647 120.400 -0.604 0.000 2.198 155 D HA 0.391 5.188 4.640 0.263 0.000 0.245 155 D C -0.897 175.104 176.300 -0.499 0.000 1.079 155 D CA 0.221 53.973 54.000 -0.413 0.000 0.854 155 D CB 0.841 41.511 40.800 -0.217 0.000 1.148 155 D HN 0.514 nan 8.370 nan 0.000 0.456 156 Y N 0.417 120.739 120.300 0.037 0.000 2.570 156 Y HA 0.540 5.206 4.550 0.194 0.000 0.345 156 Y C 0.397 176.399 175.900 0.170 0.000 1.014 156 Y CA -0.967 57.197 58.100 0.107 0.000 1.063 156 Y CB 1.672 40.225 38.460 0.156 0.000 1.272 156 Y HN 0.048 nan 8.280 nan 0.000 0.477 157 M N 2.114 121.912 119.600 0.330 0.000 2.662 157 M HA 0.525 5.163 4.480 0.263 0.000 0.310 157 M C -1.279 175.157 176.300 0.227 0.000 1.204 157 M CA -0.733 54.729 55.300 0.270 0.000 0.891 157 M CB 2.412 35.115 32.600 0.172 0.000 1.732 157 M HN 0.462 nan 8.290 nan 0.000 0.467 158 I N 1.156 121.803 120.570 0.129 0.000 2.395 158 I HA 0.142 4.469 4.170 0.263 0.000 0.289 158 I C -0.363 175.794 176.117 0.067 0.000 1.023 158 I CA -0.106 61.210 61.300 0.027 0.000 1.350 158 I CB 0.868 38.749 38.000 -0.198 0.000 1.409 158 I HN 0.543 nan 8.210 nan 0.000 0.507 159 D N 5.221 125.677 120.400 0.094 0.000 2.233 159 D HA 0.148 4.946 4.640 0.263 0.000 0.240 159 D C 0.752 177.118 176.300 0.111 0.000 1.074 159 D CA -0.272 53.803 54.000 0.125 0.000 0.838 159 D CB 1.321 42.208 40.800 0.144 0.000 1.124 159 D HN 0.378 nan 8.370 nan 0.000 0.475 160 E N 3.103 123.383 120.200 0.134 0.000 2.107 160 E HA -0.142 4.366 4.350 0.263 0.000 0.191 160 E C 1.452 178.080 176.600 0.047 0.000 0.982 160 E CA 0.615 57.062 56.400 0.077 0.000 0.809 160 E CB 0.012 29.757 29.700 0.075 0.000 0.756 160 E HN 0.605 nan 8.360 nan 0.000 0.459 161 K N 1.107 121.554 120.400 0.078 0.000 1.965 161 K HA -0.107 4.371 4.320 0.263 0.000 0.218 161 K C 1.205 177.825 176.600 0.034 0.000 1.048 161 K CA 1.787 58.073 56.287 -0.001 0.000 0.960 161 K CB -0.431 32.095 32.500 0.043 0.000 0.732 161 K HN 0.175 nan 8.250 nan 0.000 0.444 162 T N -0.316 114.287 114.554 0.082 0.000 2.788 162 T HA 0.174 4.682 4.350 0.263 0.000 0.287 162 T C 0.203 174.947 174.700 0.072 0.000 1.007 162 T CA -0.649 61.495 62.100 0.073 0.000 1.005 162 T CB 0.972 69.894 68.868 0.090 0.000 1.012 162 T HN 0.049 nan 8.240 nan 0.000 0.530 163 K N 1.836 122.281 120.400 0.075 0.000 2.847 163 K HA 0.449 4.927 4.320 0.263 0.000 0.213 163 K C -0.644 176.071 176.600 0.191 0.000 1.174 163 K CA -0.276 56.059 56.287 0.080 0.000 1.095 163 K CB 0.593 33.114 32.500 0.036 0.000 1.581 163 K HN 0.556 nan 8.250 nan 0.000 0.514 164 S N 0.854 116.654 115.700 0.166 0.000 2.532 164 S HA 0.422 5.050 4.470 0.263 0.000 0.301 164 S C -0.750 173.943 174.600 0.154 0.000 1.083 164 S CA -0.761 57.523 58.200 0.141 0.000 1.025 164 S CB 1.755 65.006 63.200 0.086 0.000 1.056 164 S HN 0.416 nan 8.310 nan 0.000 0.494 165 L N 4.028 125.282 121.223 0.051 0.000 2.313 165 L HA 0.502 5.000 4.340 0.263 0.000 0.282 165 L C -1.390 175.570 176.870 0.150 0.000 1.092 165 L CA 0.402 55.298 54.840 0.093 0.000 0.831 165 L CB -0.259 41.754 42.059 -0.078 0.000 1.159 165 L HN 0.529 nan 8.230 nan 0.000 0.442 166 L N 4.873 126.247 121.223 0.253 0.000 2.362 166 L HA 0.486 4.983 4.340 0.263 0.000 0.271 166 L C -0.284 176.808 176.870 0.369 0.000 1.002 166 L CA -0.676 54.330 54.840 0.277 0.000 0.818 166 L CB 1.914 44.079 42.059 0.177 0.000 1.298 166 L HN 0.614 nan 8.230 nan 0.000 0.420 167 Q N 1.400 121.407 119.800 0.344 0.000 2.288 167 Q HA 0.265 4.763 4.340 0.263 0.000 0.254 167 Q C -0.158 175.825 176.000 -0.029 0.000 0.932 167 Q CA 0.015 55.870 55.803 0.087 0.000 0.902 167 Q CB 1.495 30.284 28.738 0.083 0.000 1.203 167 Q HN 0.642 nan 8.270 nan 0.000 0.415 168 I N 2.061 122.553 120.570 -0.132 0.000 4.244 168 I HA 0.207 4.534 4.170 0.263 0.000 0.318 168 I C -0.594 175.434 176.117 -0.148 0.000 1.282 168 I CA 0.276 61.520 61.300 -0.094 0.000 1.276 168 I CB 0.994 38.976 38.000 -0.029 0.000 1.183 168 I HN 0.615 nan 8.210 nan 0.000 0.431 169 E N 0.178 120.238 120.200 -0.233 0.000 2.375 169 E HA 0.487 4.995 4.350 0.263 0.000 0.280 169 E C -1.419 174.975 176.600 -0.343 0.000 0.972 169 E CA -0.517 55.742 56.400 -0.235 0.000 0.782 169 E CB 1.528 31.124 29.700 -0.174 0.000 1.229 169 E HN -0.083 nan 8.360 nan 0.000 0.439 170 M N 3.529 122.939 119.600 -0.317 0.000 2.125 170 M HA 0.531 5.168 4.480 0.263 0.000 0.321 170 M C -1.640 174.518 176.300 -0.238 0.000 0.983 170 M CA -0.235 54.848 55.300 -0.362 0.000 0.934 170 M CB 1.174 33.531 32.600 -0.405 0.000 1.542 170 M HN 0.352 nan 8.290 nan 0.000 0.424 171 N N 3.317 121.885 118.700 -0.220 0.000 2.457 171 N HA 0.298 5.196 4.740 0.263 0.000 0.250 171 N C 0.079 175.526 175.510 -0.105 0.000 0.982 171 N CA 0.034 52.989 53.050 -0.158 0.000 0.941 171 N CB 1.449 39.833 38.487 -0.173 0.000 1.120 171 N HN 0.815 nan 8.380 nan 0.000 0.505 172 T N -0.955 113.556 114.554 -0.072 0.000 3.023 172 T HA 0.304 4.811 4.350 0.263 0.000 0.253 172 T C 0.675 175.397 174.700 0.036 0.000 1.038 172 T CA 0.033 62.130 62.100 -0.006 0.000 0.962 172 T CB 0.388 69.254 68.868 -0.004 0.000 1.018 172 T HN 0.469 nan 8.240 nan 0.000 0.521 173 I N 0.379 120.918 120.570 -0.052 0.000 2.692 173 I HA 0.511 4.839 4.170 0.263 0.000 0.293 173 I C -0.227 175.813 176.117 -0.128 0.000 1.200 173 I CA -0.450 60.798 61.300 -0.088 0.000 1.036 173 I CB 2.057 39.883 38.000 -0.290 0.000 1.258 173 I HN 0.112 nan 8.210 nan 0.000 0.421 174 S N 4.082 119.752 115.700 -0.051 0.000 3.631 174 S HA -0.157 4.471 4.470 0.263 0.000 0.366 174 S C 0.211 174.656 174.600 -0.257 0.000 0.993 174 S CA 0.966 59.087 58.200 -0.132 0.000 1.167 174 S CB -1.612 61.538 63.200 -0.082 0.000 0.909 174 S HN 1.137 nan 8.310 nan 0.000 0.478 175 T N 0.824 115.319 114.554 -0.098 0.000 2.870 175 T HA 0.590 5.098 4.350 0.263 0.000 0.300 175 T C 0.396 175.072 174.700 -0.040 0.000 0.989 175 T CA -0.007 62.057 62.100 -0.060 0.000 1.139 175 T CB 1.437 70.403 68.868 0.164 0.000 0.920 175 T HN 0.394 nan 8.240 nan 0.000 0.537 176 S N 1.813 117.410 115.700 -0.171 0.000 2.722 176 S HA 0.673 5.301 4.470 0.263 0.000 0.292 176 S C -0.381 174.258 174.600 0.065 0.000 1.135 176 S CA -0.759 57.306 58.200 -0.225 0.000 1.003 176 S CB 0.165 62.938 63.200 -0.713 0.000 1.067 176 S HN 0.773 nan 8.310 nan 0.000 0.546 177 F N -1.432 118.579 119.950 0.102 0.000 2.681 177 F HA -0.216 4.466 4.527 0.257 0.000 0.299 177 F C 1.549 177.450 175.800 0.168 0.000 0.676 177 F CA -0.021 58.069 58.000 0.150 0.000 1.496 177 F CB -2.229 36.885 39.000 0.190 0.000 1.827 177 F HN 0.623 nan 8.300 nan 0.000 0.328 178 A N -0.221 122.645 122.820 0.077 0.000 1.933 178 A HA -0.015 4.463 4.320 0.263 0.000 0.218 178 A C 2.117 179.616 177.584 -0.142 0.000 1.175 178 A CA 1.859 53.698 52.037 -0.330 0.000 0.628 178 A CB -0.301 18.297 19.000 -0.670 0.000 0.814 178 A HN 0.392 nan 8.150 nan 0.000 0.444 179 L N -0.406 120.764 121.223 -0.089 0.000 2.068 179 L HA -0.034 4.463 4.340 0.263 0.000 0.204 179 L C 2.043 178.845 176.870 -0.113 0.000 1.076 179 L CA 1.466 56.197 54.840 -0.183 0.000 0.753 179 L CB -0.450 41.456 42.059 -0.255 0.000 0.910 179 L HN 0.265 nan 8.230 nan 0.000 0.439 180 I N 0.469 121.028 120.570 -0.019 0.000 2.163 180 I HA -0.203 4.125 4.170 0.263 0.000 0.243 180 I C 2.620 178.672 176.117 -0.108 0.000 1.085 180 I CA 1.501 62.744 61.300 -0.095 0.000 1.347 180 I CB -2.360 35.457 38.000 -0.305 0.000 1.044 180 I HN 0.385 nan 8.210 nan 0.000 0.408 181 G N 0.419 109.210 108.800 -0.015 0.000 2.418 181 G HA2 -0.270 3.847 3.960 0.263 0.000 0.217 181 G HA3 -0.270 3.847 3.960 0.263 0.000 0.217 181 G C 1.819 176.611 174.900 -0.180 0.000 1.158 181 G CA 1.146 46.219 45.100 -0.045 0.000 0.771 181 G HN 0.602 nan 8.290 nan 0.000 0.545 182 C N -0.255 118.950 119.300 -0.159 0.000 2.514 182 C HA 0.402 5.019 4.460 0.263 0.000 0.271 182 C C 2.650 177.584 174.990 -0.093 0.000 1.399 182 C CA -0.147 58.764 59.018 -0.178 0.000 1.765 182 C CB -1.133 26.517 27.740 -0.150 0.000 1.893 182 C HN 0.281 nan 8.230 nan 0.000 0.531 183 L N 0.133 121.321 121.223 -0.059 0.000 2.156 183 L HA -0.039 4.458 4.340 0.263 0.000 0.208 183 L C 2.974 179.808 176.870 -0.060 0.000 1.095 183 L CA 1.154 56.048 54.840 0.089 0.000 0.770 183 L CB -0.547 41.595 42.059 0.139 0.000 0.914 183 L HN 0.243 nan 8.230 nan 0.000 0.439 184 M N -0.656 118.839 119.600 -0.176 0.000 2.175 184 M HA -0.145 4.493 4.480 0.263 0.000 0.264 184 M C 2.355 178.416 176.300 -0.399 0.000 1.063 184 M CA 1.725 56.812 55.300 -0.355 0.000 1.119 184 M CB -1.317 31.090 32.600 -0.323 0.000 1.377 184 M HN 0.209 nan 8.290 nan 0.000 0.415 185 T N 0.519 114.938 114.554 -0.225 0.000 2.720 185 T HA -0.112 4.396 4.350 0.263 0.000 0.268 185 T C 1.834 176.439 174.700 -0.158 0.000 1.037 185 T CA 1.718 63.750 62.100 -0.113 0.000 1.144 185 T CB -0.743 68.078 68.868 -0.077 0.000 0.864 185 T HN 0.600 nan 8.240 nan 0.000 0.444 186 G N 1.355 110.048 108.800 -0.179 0.000 2.446 186 G HA2 -0.165 3.953 3.960 0.263 0.000 0.217 186 G HA3 -0.165 3.953 3.960 0.263 0.000 0.217 186 G C 1.529 175.969 174.900 -0.767 0.000 1.168 186 G CA 0.957 45.946 45.100 -0.184 0.000 0.771 186 G HN 0.422 nan 8.290 nan 0.000 0.551 187 L N -0.013 120.430 121.223 -1.300 0.000 1.976 187 L HA -0.041 4.457 4.340 0.263 0.000 0.209 187 L C 2.652 179.161 176.870 -0.601 0.000 1.071 187 L CA 2.356 56.331 54.840 -1.442 0.000 0.746 187 L CB -0.978 40.484 42.059 -0.995 0.000 0.890 187 L HN 0.429 nan 8.230 nan 0.000 0.432 188 H N -0.703 118.125 119.070 -0.404 0.000 2.352 188 H HA -0.172 4.540 4.556 0.260 0.000 0.299 188 H C 2.140 177.368 175.328 -0.168 0.000 1.097 188 H CA 1.388 57.297 56.048 -0.231 0.000 1.311 188 H CB 0.075 29.757 29.762 -0.134 0.000 1.377 188 H HN 0.353 nan 8.280 nan 0.000 0.504 189 K N 0.087 120.468 120.400 -0.033 0.000 2.063 189 K HA -0.148 4.330 4.320 0.263 0.000 0.208 189 K C 2.568 179.141 176.600 -0.045 0.000 1.048 189 K CA 1.269 57.541 56.287 -0.026 0.000 0.928 189 K CB -0.116 32.374 32.500 -0.017 0.000 0.713 189 K HN 0.048 nan 8.250 nan 0.000 0.442 190 S N 0.926 116.540 115.700 -0.144 0.000 2.355 190 S HA -0.056 4.572 4.470 0.263 0.000 0.222 190 S C 1.895 176.480 174.600 -0.026 0.000 1.031 190 S CA 0.888 59.033 58.200 -0.092 0.000 0.993 190 S CB -0.169 62.878 63.200 -0.256 0.000 0.859 190 S HN 0.178 nan 8.310 nan 0.000 0.453 191 L N 1.056 122.243 121.223 -0.059 0.000 2.046 191 L HA -0.074 4.424 4.340 0.263 0.000 0.208 191 L C 2.404 179.347 176.870 0.122 0.000 1.077 191 L CA 1.109 55.988 54.840 0.065 0.000 0.747 191 L CB -0.592 41.449 42.059 -0.031 0.000 0.896 191 L HN 0.332 nan 8.230 nan 0.000 0.432 192 L N -0.338 120.913 121.223 0.046 0.000 2.201 192 L HA -0.143 4.354 4.340 0.263 0.000 0.212 192 L C 2.866 179.778 176.870 0.070 0.000 1.105 192 L CA 1.309 56.190 54.840 0.067 0.000 0.775 192 L CB -0.547 41.552 42.059 0.066 0.000 0.913 192 L HN 0.401 nan 8.230 nan 0.000 0.440 193 S N -0.611 115.118 115.700 0.048 0.000 2.423 193 S HA -0.256 4.371 4.470 0.263 0.000 0.231 193 S C 1.872 176.475 174.600 0.004 0.000 1.014 193 S CA 1.382 59.601 58.200 0.032 0.000 0.965 193 S CB -0.022 63.196 63.200 0.030 0.000 0.785 193 S HN 0.527 nan 8.310 nan 0.000 0.495 194 Q N -0.992 118.801 119.800 -0.012 0.000 2.349 194 Q HA 0.206 4.703 4.340 0.263 0.000 0.209 194 Q C 0.797 176.617 176.000 -0.300 0.000 0.920 194 Q CA 0.664 56.359 55.803 -0.180 0.000 0.901 194 Q CB 0.033 28.591 28.738 -0.300 0.000 1.021 194 Q HN 0.743 nan 8.270 nan 0.000 0.519 195 Y N -1.679 118.634 120.300 0.022 0.000 2.500 195 Y HA 0.400 5.108 4.550 0.263 0.000 0.246 195 Y C 1.765 177.711 175.900 0.077 0.000 1.146 195 Y CA 0.046 58.176 58.100 0.050 0.000 1.230 195 Y CB 0.789 39.258 38.460 0.014 0.000 1.214 195 Y HN 0.227 nan 8.280 nan 0.000 0.526 196 G N 0.613 109.514 108.800 0.169 0.000 2.403 196 G HA2 -0.155 3.963 3.960 0.263 0.000 0.216 196 G HA3 -0.155 3.963 3.960 0.263 0.000 0.216 196 G C 1.725 176.698 174.900 0.121 0.000 1.154 196 G CA 0.497 45.674 45.100 0.127 0.000 0.784 196 G HN 0.077 nan 8.290 nan 0.000 0.538 197 K N 0.311 120.780 120.400 0.115 0.000 2.034 197 K HA -0.161 4.316 4.320 0.263 0.000 0.214 197 K C 2.122 178.811 176.600 0.147 0.000 1.051 197 K CA 1.259 57.612 56.287 0.111 0.000 0.931 197 K CB -0.912 31.644 32.500 0.093 0.000 0.715 197 K HN 0.445 nan 8.250 nan 0.000 0.446 198 F N 1.798 121.769 119.950 0.035 0.000 2.095 198 F HA -0.174 4.511 4.527 0.264 0.000 0.298 198 F C 2.053 177.875 175.800 0.036 0.000 1.104 198 F CA 1.159 59.178 58.000 0.032 0.000 1.232 198 F CB -0.083 38.941 39.000 0.040 0.000 0.987 198 F HN -0.103 nan 8.300 nan 0.000 0.475 199 L N 0.259 121.440 121.223 -0.070 0.000 2.465 199 L HA 0.048 4.546 4.340 0.263 0.000 0.224 199 L C 1.615 178.454 176.870 -0.052 0.000 1.145 199 L CA 0.777 55.522 54.840 -0.158 0.000 0.834 199 L CB -1.184 40.883 42.059 0.014 0.000 0.944 199 L HN 0.529 nan 8.230 nan 0.000 0.451 200 G N 0.777 109.582 108.800 0.008 0.000 2.160 200 G HA2 -0.265 3.853 3.960 0.263 0.000 0.244 200 G HA3 -0.265 3.853 3.960 0.263 0.000 0.244 200 G C -0.112 174.867 174.900 0.131 0.000 1.022 200 G CA -0.085 45.067 45.100 0.086 0.000 0.741 200 G HN 0.252 nan 8.290 nan 0.000 0.508 201 L N -0.440 120.838 121.223 0.091 0.000 2.362 201 L HA 0.565 5.062 4.340 0.263 0.000 0.271 201 L C 0.093 177.075 176.870 0.187 0.000 1.002 201 L CA -0.968 53.907 54.840 0.058 0.000 0.818 201 L CB 2.254 44.254 42.059 -0.098 0.000 1.298 201 L HN 0.236 nan 8.230 nan 0.000 0.420 202 N N -0.452 118.452 118.700 0.340 0.000 2.399 202 N HA 0.129 5.026 4.740 0.263 0.000 0.280 202 N C 0.944 176.551 175.510 0.163 0.000 1.008 202 N CA -0.278 52.884 53.050 0.187 0.000 0.894 202 N CB 1.510 40.062 38.487 0.109 0.000 1.273 202 N HN 0.676 nan 8.380 nan 0.000 0.486 203 S N 2.951 118.713 115.700 0.104 0.000 2.423 203 S HA -0.203 4.425 4.470 0.263 0.000 0.238 203 S C 1.143 175.738 174.600 -0.008 0.000 1.028 203 S CA 0.962 59.200 58.200 0.062 0.000 1.000 203 S CB -0.278 62.948 63.200 0.043 0.000 0.797 203 S HN 0.644 nan 8.310 nan 0.000 0.487 204 N N 1.519 120.201 118.700 -0.030 0.000 2.609 204 N HA 0.046 4.944 4.740 0.263 0.000 0.190 204 N C 1.260 176.671 175.510 -0.166 0.000 1.157 204 N CA 0.446 53.455 53.050 -0.069 0.000 0.918 204 N CB -0.277 38.184 38.487 -0.044 0.000 0.978 204 N HN 0.509 nan 8.380 nan 0.000 0.448 205 R N -0.040 120.279 120.500 -0.301 0.000 2.300 205 R HA 0.179 4.676 4.340 0.263 0.000 0.199 205 R C -0.047 175.934 176.300 -0.531 0.000 0.920 205 R CA 0.003 55.746 56.100 -0.596 0.000 1.046 205 R CB 0.270 29.746 30.300 -1.374 0.000 0.984 205 R HN -0.002 nan 8.270 nan 0.000 0.493 206 V N 5.657 125.407 119.914 -0.273 0.000 2.427 206 V HA 0.127 4.404 4.120 0.263 0.000 0.268 206 V C -1.921 174.093 176.094 -0.133 0.000 1.046 206 V CA -1.617 60.587 62.300 -0.159 0.000 0.970 206 V CB 1.057 32.886 31.823 0.011 0.000 1.001 206 V HN 0.021 nan 8.190 nan 0.000 0.476 207 P HA 0.177 nan 4.420 nan 0.000 0.271 207 P C -0.091 177.322 177.300 0.188 0.000 1.216 207 P CA -0.088 62.959 63.100 -0.089 0.000 0.776 207 P CB 0.750 32.274 31.700 -0.294 0.000 0.881 208 A N 3.107 126.024 122.820 0.163 0.000 2.583 208 A HA 0.094 4.572 4.320 0.263 0.000 0.231 208 A C 0.507 178.253 177.584 0.271 0.000 1.065 208 A CA 0.635 52.776 52.037 0.173 0.000 0.760 208 A CB -0.659 18.417 19.000 0.128 0.000 1.001 208 A HN 0.675 nan 8.150 nan 0.000 0.509 209 N N 0.273 119.058 118.700 0.143 0.000 2.572 209 N HA 0.172 5.070 4.740 0.263 0.000 0.287 209 N C -0.681 174.837 175.510 0.013 0.000 1.136 209 N CA -0.470 52.608 53.050 0.048 0.000 0.900 209 N CB 1.016 39.337 38.487 -0.277 0.000 1.484 209 N HN 0.597 nan 8.380 nan 0.000 0.526 210 N N 2.394 121.122 118.700 0.047 0.000 2.214 210 N HA 0.154 5.051 4.740 0.263 0.000 0.214 210 N C 1.161 176.671 175.510 0.000 0.000 1.132 210 N CA 0.125 53.196 53.050 0.035 0.000 0.856 210 N CB 0.085 38.608 38.487 0.061 0.000 1.020 210 N HN 0.382 nan 8.380 nan 0.000 0.509 211 A N 0.968 123.767 122.820 -0.034 0.000 1.881 211 A HA -0.203 4.274 4.320 0.263 0.000 0.219 211 A C 2.165 179.640 177.584 -0.181 0.000 1.215 211 A CA 2.347 54.314 52.037 -0.116 0.000 0.648 211 A CB -1.125 17.771 19.000 -0.173 0.000 0.832 211 A HN 0.188 nan 8.150 nan 0.000 0.455 212 V N 0.366 120.190 119.914 -0.150 0.000 2.358 212 V HA -0.211 4.066 4.120 0.263 0.000 0.246 212 V C 1.996 178.083 176.094 -0.013 0.000 1.047 212 V CA 2.716 64.949 62.300 -0.111 0.000 1.035 212 V CB -0.790 30.961 31.823 -0.119 0.000 0.658 212 V HN 0.603 nan 8.190 nan 0.000 0.452 213 D N -0.702 119.716 120.400 0.030 0.000 2.123 213 D HA -0.202 4.596 4.640 0.263 0.000 0.196 213 D C 2.226 178.544 176.300 0.029 0.000 0.992 213 D CA 1.445 55.483 54.000 0.062 0.000 0.833 213 D CB -0.189 40.650 40.800 0.065 0.000 0.954 213 D HN 0.495 nan 8.370 nan 0.000 0.455 214 Q N 0.326 120.124 119.800 -0.004 0.000 2.119 214 Q HA -0.088 4.410 4.340 0.263 0.000 0.201 214 Q C 2.232 178.197 176.000 -0.058 0.000 0.972 214 Q CA 0.599 56.395 55.803 -0.012 0.000 0.847 214 Q CB -0.259 28.482 28.738 0.004 0.000 0.903 214 Q HN 0.157 nan 8.270 nan 0.000 0.433 215 S N 0.414 116.048 115.700 -0.110 0.000 2.356 215 S HA -0.118 4.510 4.470 0.263 0.000 0.223 215 S C 1.979 176.454 174.600 -0.208 0.000 1.032 215 S CA 1.223 59.320 58.200 -0.172 0.000 1.005 215 S CB -0.044 63.029 63.200 -0.213 0.000 0.867 215 S HN 0.416 nan 8.310 nan 0.000 0.449 216 A N 0.758 123.490 122.820 -0.148 0.000 1.968 216 A HA 0.008 4.486 4.320 0.263 0.000 0.217 216 A C 1.970 179.378 177.584 -0.293 0.000 1.169 216 A CA 1.828 53.750 52.037 -0.192 0.000 0.638 216 A CB -0.842 18.131 19.000 -0.045 0.000 0.812 216 A HN 0.602 nan 8.150 nan 0.000 0.446 217 E N 0.544 120.649 120.200 -0.159 0.000 2.085 217 E HA -0.113 4.395 4.350 0.263 0.000 0.194 217 E C 1.978 178.469 176.600 -0.182 0.000 0.994 217 E CA 1.639 57.935 56.400 -0.174 0.000 0.801 217 E CB -0.442 29.254 29.700 -0.006 0.000 0.743 217 E HN 0.483 nan 8.360 nan 0.000 0.453 218 A N 0.066 122.804 122.820 -0.137 0.000 1.930 218 A HA -0.077 4.401 4.320 0.263 0.000 0.217 218 A C 2.292 179.804 177.584 -0.121 0.000 1.175 218 A CA 1.212 53.191 52.037 -0.095 0.000 0.627 218 A CB -0.605 18.359 19.000 -0.060 0.000 0.815 218 A HN 0.321 nan 8.150 nan 0.000 0.443 219 L N -0.753 120.346 121.223 -0.206 0.000 2.027 219 L HA -0.175 4.323 4.340 0.263 0.000 0.206 219 L C 3.122 179.903 176.870 -0.148 0.000 1.074 219 L CA 1.071 55.790 54.840 -0.201 0.000 0.745 219 L CB -0.553 41.315 42.059 -0.319 0.000 0.898 219 L HN 0.422 nan 8.230 nan 0.000 0.433 220 A N 0.076 122.719 122.820 -0.295 0.000 1.883 220 A HA -0.238 4.240 4.320 0.263 0.000 0.217 220 A C 2.327 179.905 177.584 -0.011 0.000 1.186 220 A CA 1.802 53.669 52.037 -0.283 0.000 0.624 220 A CB -0.399 18.159 19.000 -0.736 0.000 0.822 220 A HN 0.315 nan 8.150 nan 0.000 0.444 221 K N -0.523 119.854 120.400 -0.039 0.000 2.147 221 K HA -0.035 4.443 4.320 0.263 0.000 0.205 221 K C 2.264 178.914 176.600 0.083 0.000 1.049 221 K CA 1.000 57.312 56.287 0.043 0.000 0.936 221 K CB -0.265 32.241 32.500 0.010 0.000 0.722 221 K HN 0.466 nan 8.250 nan 0.000 0.446 222 A N 0.624 123.486 122.820 0.070 0.000 1.897 222 A HA -0.172 4.306 4.320 0.263 0.000 0.215 222 A C 1.897 179.575 177.584 0.157 0.000 1.181 222 A CA 0.981 53.071 52.037 0.088 0.000 0.620 222 A CB -0.857 18.175 19.000 0.053 0.000 0.821 222 A HN 0.594 nan 8.150 nan 0.000 0.443 223 W N 2.077 123.355 121.300 -0.037 0.000 2.338 223 W HA -0.288 4.529 4.660 0.262 0.000 0.304 223 W C 2.494 179.040 176.519 0.046 0.000 1.212 223 W CA 2.861 60.193 57.345 -0.023 0.000 1.264 223 W CB -0.105 29.317 29.460 -0.063 0.000 1.142 223 W HN 0.415 nan 8.180 nan 0.000 0.512 224 S N -0.409 115.487 115.700 0.328 0.000 2.406 224 S HA -0.149 4.479 4.470 0.263 0.000 0.228 224 S C 1.574 176.179 174.600 0.008 0.000 1.020 224 S CA 1.152 59.416 58.200 0.107 0.000 0.965 224 S CB -0.567 62.786 63.200 0.255 0.000 0.798 224 S HN 0.273 nan 8.310 nan 0.000 0.488 225 E N 0.983 121.214 120.200 0.051 0.000 2.110 225 E HA -0.114 4.394 4.350 0.263 0.000 0.193 225 E C 1.647 178.254 176.600 0.013 0.000 0.988 225 E CA 1.059 57.475 56.400 0.026 0.000 0.804 225 E CB -0.519 29.206 29.700 0.041 0.000 0.745 225 E HN 0.785 nan 8.360 nan 0.000 0.458 226 Y N 1.554 121.781 120.300 -0.122 0.000 2.274 226 Y HA -0.199 4.508 4.550 0.263 0.000 0.290 226 Y C 0.728 176.505 175.900 -0.205 0.000 1.145 226 Y CA 1.474 59.482 58.100 -0.154 0.000 1.203 226 Y CB 0.170 38.526 38.460 -0.173 0.000 0.984 226 Y HN 0.034 nan 8.280 nan 0.000 0.533 227 N N 1.228 119.851 118.700 -0.128 0.000 2.756 227 N HA -0.245 4.652 4.740 0.263 0.000 0.248 227 N C -1.436 173.955 175.510 -0.197 0.000 1.062 227 N CA 0.909 53.836 53.050 -0.205 0.000 0.696 227 N CB -1.843 36.550 38.487 -0.155 0.000 0.946 227 N HN 0.480 nan 8.380 nan 0.000 0.548 228 N N 0.558 119.131 118.700 -0.211 0.000 2.776 228 N HA 0.386 5.284 4.740 0.263 0.000 0.245 228 N C -2.068 173.234 175.510 -0.346 0.000 1.121 228 N CA -1.790 51.173 53.050 -0.145 0.000 0.852 228 N CB 1.077 39.626 38.487 0.104 0.000 1.142 228 N HN -0.013 nan 8.380 nan 0.000 0.514 229 P HA 0.038 nan 4.420 nan 0.000 0.234 229 P C 0.533 177.925 177.300 0.154 0.000 1.167 229 P CA 0.680 63.691 63.100 -0.149 0.000 0.763 229 P CB 0.286 31.993 31.700 0.012 0.000 0.835 230 R N -0.709 119.834 120.500 0.071 0.000 2.313 230 R HA 0.330 4.827 4.340 0.263 0.000 0.199 230 R C 0.929 177.310 176.300 0.134 0.000 0.958 230 R CA -0.001 56.163 56.100 0.108 0.000 1.047 230 R CB -0.050 30.285 30.300 0.058 0.000 0.955 230 R HN 0.126 nan 8.270 nan 0.000 0.481 231 A N 1.171 124.083 122.820 0.154 0.000 2.282 231 A HA 0.733 5.210 4.320 0.263 0.000 0.319 231 A C -0.214 177.571 177.584 0.336 0.000 1.121 231 A CA -0.524 51.601 52.037 0.147 0.000 0.836 231 A CB 0.946 19.940 19.000 -0.010 0.000 1.146 231 A HN 0.250 nan 8.150 nan 0.000 0.494 232 A N 0.522 123.454 122.820 0.188 0.000 2.269 232 A HA 0.745 5.223 4.320 0.263 0.000 0.327 232 A C -0.309 177.342 177.584 0.113 0.000 1.112 232 A CA -0.624 51.497 52.037 0.140 0.000 0.865 232 A CB 0.445 19.477 19.000 0.054 0.000 1.227 232 A HN 0.719 nan 8.150 nan 0.000 0.498 233 I N 0.964 121.560 120.570 0.042 0.000 2.331 233 I HA 0.215 4.543 4.170 0.263 0.000 0.292 233 I C -0.674 175.434 176.117 -0.015 0.000 0.998 233 I CA -0.494 60.814 61.300 0.013 0.000 1.267 233 I CB 1.380 39.367 38.000 -0.021 0.000 1.386 233 I HN 0.499 nan 8.210 nan 0.000 0.476 234 L N 8.652 129.850 121.223 -0.041 0.000 2.265 234 L HA 0.416 4.914 4.340 0.263 0.000 0.288 234 L C -0.470 176.345 176.870 -0.092 0.000 1.058 234 L CA -0.095 54.700 54.840 -0.076 0.000 0.809 234 L CB 1.447 43.436 42.059 -0.116 0.000 1.179 234 L HN 0.412 nan 8.230 nan 0.000 0.429 235 V N 6.967 126.827 119.914 -0.090 0.000 2.394 235 V HA 0.534 4.812 4.120 0.263 0.000 0.282 235 V C -0.667 175.294 176.094 -0.223 0.000 1.031 235 V CA -0.473 61.736 62.300 -0.152 0.000 0.881 235 V CB 1.787 33.562 31.823 -0.080 0.000 0.982 235 V HN 0.544 nan 8.190 nan 0.000 0.451 236 V N 7.933 127.659 119.914 -0.313 0.000 2.364 236 V HA 0.554 4.832 4.120 0.263 0.000 0.272 236 V C 0.185 176.154 176.094 -0.209 0.000 1.036 236 V CA 0.013 62.157 62.300 -0.260 0.000 0.880 236 V CB 1.063 32.696 31.823 -0.317 0.000 0.991 236 V HN 0.944 nan 8.190 nan 0.000 0.460 237 V N 2.442 122.251 119.914 -0.174 0.000 3.074 237 V HA 0.656 4.933 4.120 0.263 0.000 0.314 237 V C -0.445 175.563 176.094 -0.143 0.000 1.117 237 V CA -0.985 61.217 62.300 -0.164 0.000 1.014 237 V CB 1.896 33.615 31.823 -0.174 0.000 1.057 237 V HN 0.787 nan 8.190 nan 0.000 0.438 238 Q N 0.712 120.433 119.800 -0.131 0.000 2.312 238 Q HA 0.420 4.917 4.340 0.263 0.000 0.236 238 Q C 1.046 176.975 176.000 -0.118 0.000 0.965 238 Q CA -0.455 55.268 55.803 -0.134 0.000 0.894 238 Q CB 1.906 30.573 28.738 -0.119 0.000 1.225 238 Q HN 0.659 nan 8.270 nan 0.000 0.478 239 V N 0.201 120.045 119.914 -0.116 0.000 2.332 239 V HA -0.204 4.073 4.120 0.263 0.000 0.248 239 V C 0.581 176.632 176.094 -0.072 0.000 1.055 239 V CA 1.707 63.953 62.300 -0.090 0.000 1.038 239 V CB -0.286 31.485 31.823 -0.087 0.000 0.651 239 V HN 0.677 nan 8.190 nan 0.000 0.450 240 E N 0.206 120.363 120.200 -0.072 0.000 2.113 240 E HA 0.443 4.951 4.350 0.263 0.000 0.273 240 E C -0.611 175.953 176.600 -0.059 0.000 0.924 240 E CA -0.274 56.093 56.400 -0.054 0.000 0.764 240 E CB 1.253 30.927 29.700 -0.044 0.000 1.104 240 E HN 0.295 nan 8.360 nan 0.000 0.406 241 E N 3.573 123.737 120.200 -0.060 0.000 2.923 241 E HA 0.212 4.720 4.350 0.263 0.000 0.266 241 E C -0.104 176.456 176.600 -0.067 0.000 1.157 241 E CA -0.078 56.277 56.400 -0.075 0.000 0.795 241 E CB 0.087 29.719 29.700 -0.114 0.000 1.454 241 E HN 0.485 nan 8.360 nan 0.000 0.386 242 R N 1.361 121.849 120.500 -0.019 0.000 2.152 242 R HA -0.063 4.434 4.340 0.263 0.000 0.232 242 R C 0.879 177.208 176.300 0.048 0.000 1.117 242 R CA 1.117 57.234 56.100 0.029 0.000 0.981 242 R CB -0.101 30.237 30.300 0.063 0.000 0.870 242 R HN 0.181 nan 8.270 nan 0.000 0.451 243 N N 1.546 120.257 118.700 0.019 0.000 2.410 243 N HA -0.007 4.890 4.740 0.263 0.000 0.231 243 N C 1.388 176.856 175.510 -0.070 0.000 1.172 243 N CA -0.070 53.015 53.050 0.058 0.000 0.849 243 N CB 0.038 38.579 38.487 0.090 0.000 1.116 243 N HN 0.270 nan 8.380 nan 0.000 0.485 244 M N -2.078 117.370 119.600 -0.254 0.000 2.446 244 M HA -0.101 4.536 4.480 0.263 0.000 0.263 244 M C 0.664 176.715 176.300 -0.416 0.000 1.066 244 M CA 1.255 56.313 55.300 -0.404 0.000 1.087 244 M CB -0.502 31.830 32.600 -0.447 0.000 1.406 244 M HN 0.050 nan 8.290 nan 0.000 0.459 245 Y N 1.279 121.657 120.300 0.131 0.000 2.314 245 Y HA -0.096 4.611 4.550 0.262 0.000 0.293 245 Y C 2.613 178.611 175.900 0.163 0.000 1.129 245 Y CA 1.655 59.871 58.100 0.193 0.000 1.201 245 Y CB -0.452 38.098 38.460 0.150 0.000 0.999 245 Y HN 0.430 nan 8.280 nan 0.000 0.541 246 E N 0.380 120.685 120.200 0.176 0.000 2.058 246 E HA -0.288 4.219 4.350 0.263 0.000 0.194 246 E C 2.366 179.027 176.600 0.103 0.000 0.997 246 E CA 1.391 57.868 56.400 0.130 0.000 0.801 246 E CB -0.093 29.672 29.700 0.108 0.000 0.746 246 E HN 0.371 nan 8.360 nan 0.000 0.450 247 Q N -0.089 119.693 119.800 -0.029 0.000 2.079 247 Q HA -0.199 4.299 4.340 0.263 0.000 0.200 247 Q C 1.938 177.894 176.000 -0.073 0.000 0.974 247 Q CA 1.449 57.200 55.803 -0.087 0.000 0.840 247 Q CB -0.242 28.338 28.738 -0.263 0.000 0.898 247 Q HN 0.539 nan 8.270 nan 0.000 0.430 248 H N -0.752 118.355 119.070 0.062 0.000 2.387 248 H HA -0.147 4.567 4.556 0.263 0.000 0.299 248 H C 1.805 177.201 175.328 0.114 0.000 1.090 248 H CA 1.439 57.531 56.048 0.073 0.000 1.332 248 H CB -0.514 29.295 29.762 0.078 0.000 1.386 248 H HN 0.346 nan 8.280 nan 0.000 0.516 249 Y N 1.248 121.643 120.300 0.157 0.000 2.145 249 Y HA -0.181 4.528 4.550 0.265 0.000 0.286 249 Y C 2.536 178.467 175.900 0.053 0.000 1.145 249 Y CA 1.108 59.266 58.100 0.097 0.000 1.148 249 Y CB -0.557 37.956 38.460 0.088 0.000 0.981 249 Y HN 0.012 nan 8.280 nan 0.000 0.507 250 I N -0.913 119.822 120.570 0.275 0.000 2.118 250 I HA -0.409 3.919 4.170 0.263 0.000 0.241 250 I C 2.458 178.602 176.117 0.045 0.000 1.070 250 I CA 1.847 63.233 61.300 0.144 0.000 1.327 250 I CB -0.711 37.365 38.000 0.128 0.000 1.034 250 I HN 0.100 nan 8.210 nan 0.000 0.405 251 S N 0.493 116.226 115.700 0.055 0.000 2.400 251 S HA -0.185 4.442 4.470 0.263 0.000 0.232 251 S C 2.144 176.735 174.600 -0.016 0.000 1.025 251 S CA 1.325 59.538 58.200 0.022 0.000 0.993 251 S CB -0.337 62.901 63.200 0.063 0.000 0.808 251 S HN 0.569 nan 8.310 nan 0.000 0.478 252 A N 1.274 124.073 122.820 -0.034 0.000 1.897 252 A HA 0.090 4.568 4.320 0.263 0.000 0.215 252 A C 2.074 179.568 177.584 -0.149 0.000 1.181 252 A CA 0.862 52.834 52.037 -0.108 0.000 0.620 252 A CB -0.591 18.302 19.000 -0.179 0.000 0.821 252 A HN 0.442 nan 8.150 nan 0.000 0.443 253 L N -0.543 120.586 121.223 -0.156 0.000 2.046 253 L HA -0.198 4.300 4.340 0.263 0.000 0.208 253 L C 2.577 179.437 176.870 -0.017 0.000 1.077 253 L CA 1.138 55.915 54.840 -0.105 0.000 0.747 253 L CB -0.635 41.419 42.059 -0.009 0.000 0.896 253 L HN 0.378 nan 8.230 nan 0.000 0.432 254 L N -0.510 120.705 121.223 -0.013 0.000 2.012 254 L HA -0.246 4.251 4.340 0.263 0.000 0.210 254 L C 2.855 179.665 176.870 -0.100 0.000 1.073 254 L CA 1.415 56.224 54.840 -0.050 0.000 0.748 254 L CB -0.525 41.455 42.059 -0.133 0.000 0.891 254 L HN 0.263 nan 8.230 nan 0.000 0.431 255 R N -0.165 120.281 120.500 -0.091 0.000 2.066 255 R HA -0.132 4.366 4.340 0.263 0.000 0.232 255 R C 2.123 178.382 176.300 -0.068 0.000 1.131 255 R CA 1.372 57.429 56.100 -0.072 0.000 0.955 255 R CB 0.076 30.346 30.300 -0.050 0.000 0.851 255 R HN 0.342 nan 8.270 nan 0.000 0.432 256 E N -0.056 120.072 120.200 -0.120 0.000 2.127 256 E HA -0.091 4.417 4.350 0.263 0.000 0.191 256 E C 1.676 178.108 176.600 -0.279 0.000 0.964 256 E CA 0.603 56.927 56.400 -0.126 0.000 0.832 256 E CB 0.104 29.729 29.700 -0.125 0.000 0.790 256 E HN 0.286 nan 8.360 nan 0.000 0.465 257 K N 0.206 120.385 120.400 -0.369 0.000 2.128 257 K HA -0.039 4.438 4.320 0.263 0.000 0.202 257 K C 1.736 177.838 176.600 -0.830 0.000 1.050 257 K CA 0.752 56.699 56.287 -0.567 0.000 0.966 257 K CB 0.227 32.384 32.500 -0.570 0.000 0.759 257 K HN 0.118 nan 8.250 nan 0.000 0.454 258 H N -0.961 117.822 119.070 -0.478 0.000 2.648 258 H HA 0.075 4.789 4.556 0.263 0.000 0.265 258 H C -0.301 174.768 175.328 -0.430 0.000 0.961 258 H CA 0.354 56.145 56.048 -0.429 0.000 1.185 258 H CB 0.471 30.046 29.762 -0.311 0.000 1.449 258 H HN 0.299 nan 8.280 nan 0.000 0.523 259 H N -0.646 118.355 119.070 -0.115 0.000 2.826 259 H HA -0.122 4.592 4.556 0.264 0.000 0.306 259 H C -0.131 175.031 175.328 -0.277 0.000 1.235 259 H CA 0.688 56.647 56.048 -0.148 0.000 1.150 259 H CB -2.495 27.211 29.762 -0.094 0.000 1.409 259 H HN 0.356 nan 8.280 nan 0.000 0.420 260 I N 0.841 121.242 120.570 -0.282 0.000 2.509 260 I HA 0.291 4.619 4.170 0.263 0.000 0.293 260 I C 1.001 176.959 176.117 -0.265 0.000 1.020 260 I CA -1.017 59.973 61.300 -0.518 0.000 1.088 260 I CB 2.058 39.458 38.000 -0.999 0.000 1.267 260 I HN 0.117 nan 8.210 nan 0.000 0.430 261 R N 4.332 124.732 120.500 -0.166 0.000 2.531 261 R HA 0.697 5.195 4.340 0.263 0.000 0.273 261 R C -0.646 175.613 176.300 -0.068 0.000 1.070 261 R CA -0.326 55.730 56.100 -0.074 0.000 1.112 261 R CB 1.320 31.611 30.300 -0.014 0.000 1.049 261 R HN 0.716 nan 8.270 nan 0.000 0.508 262 S N 2.583 118.259 115.700 -0.040 0.000 2.588 262 S HA 0.686 5.314 4.470 0.263 0.000 0.275 262 S C -0.315 174.279 174.600 -0.010 0.000 1.130 262 S CA -1.005 57.179 58.200 -0.026 0.000 0.855 262 S CB 1.211 64.394 63.200 -0.028 0.000 1.116 262 S HN 0.765 nan 8.310 nan 0.000 0.472 263 I N -1.256 119.305 120.570 -0.014 0.000 2.828 263 I HA 0.775 5.102 4.170 0.263 0.000 0.302 263 I C -0.709 175.388 176.117 -0.033 0.000 1.101 263 I CA -1.380 59.911 61.300 -0.015 0.000 1.031 263 I CB 2.294 40.284 38.000 -0.017 0.000 1.231 263 I HN 0.924 nan 8.210 nan 0.000 0.427 264 R N 2.969 123.450 120.500 -0.032 0.000 2.494 264 R HA 0.739 5.237 4.340 0.263 0.000 0.305 264 R C -1.421 174.839 176.300 -0.066 0.000 0.959 264 R CA -0.861 55.201 56.100 -0.063 0.000 0.864 264 R CB 1.773 32.035 30.300 -0.064 0.000 1.159 264 R HN 0.596 nan 8.270 nan 0.000 0.446 265 K N 2.058 122.402 120.400 -0.094 0.000 2.527 265 K HA 0.248 4.725 4.320 0.263 0.000 0.260 265 K C -0.658 175.876 176.600 -0.110 0.000 0.937 265 K CA -0.709 55.526 56.287 -0.087 0.000 0.826 265 K CB 2.370 34.822 32.500 -0.079 0.000 1.359 265 K HN 0.920 nan 8.250 nan 0.000 0.434 266 T N -1.509 112.984 114.554 -0.102 0.000 2.849 266 T HA 0.311 4.818 4.350 0.263 0.000 0.284 266 T C 1.770 176.397 174.700 -0.121 0.000 1.004 266 T CA -0.670 61.357 62.100 -0.122 0.000 1.021 266 T CB 0.575 69.374 68.868 -0.115 0.000 1.013 266 T HN 0.470 nan 8.240 nan 0.000 0.527 267 L N 0.521 121.650 121.223 -0.157 0.000 2.043 267 L HA -0.123 4.374 4.340 0.263 0.000 0.212 267 L C 3.227 180.034 176.870 -0.104 0.000 1.075 267 L CA 1.896 56.649 54.840 -0.146 0.000 0.752 267 L CB -0.858 41.041 42.059 -0.267 0.000 0.891 267 L HN 0.949 nan 8.230 nan 0.000 0.432 268 T N -1.011 113.477 114.554 -0.109 0.000 2.867 268 T HA -0.174 4.333 4.350 0.263 0.000 0.268 268 T C 1.680 176.352 174.700 -0.046 0.000 1.057 268 T CA 1.377 63.437 62.100 -0.067 0.000 1.136 268 T CB -0.058 68.773 68.868 -0.063 0.000 0.874 268 T HN 0.388 nan 8.240 nan 0.000 0.466 269 E N 0.292 120.460 120.200 -0.054 0.000 2.077 269 E HA -0.085 4.422 4.350 0.263 0.000 0.193 269 E C 2.157 178.737 176.600 -0.034 0.000 0.989 269 E CA 1.298 57.673 56.400 -0.042 0.000 0.800 269 E CB -0.214 29.457 29.700 -0.049 0.000 0.746 269 E HN 0.556 nan 8.360 nan 0.000 0.452 270 I N 1.359 121.904 120.570 -0.042 0.000 2.163 270 I HA -0.285 4.043 4.170 0.263 0.000 0.243 270 I C 2.419 178.531 176.117 -0.008 0.000 1.085 270 I CA 1.406 62.689 61.300 -0.030 0.000 1.347 270 I CB -0.336 37.641 38.000 -0.039 0.000 1.044 270 I HN 0.092 nan 8.210 nan 0.000 0.408 271 D N 0.839 121.238 120.400 -0.002 0.000 2.106 271 D HA -0.251 4.547 4.640 0.263 0.000 0.191 271 D C 2.200 178.507 176.300 0.011 0.000 0.997 271 D CA 1.825 55.835 54.000 0.016 0.000 0.834 271 D CB -0.065 40.747 40.800 0.021 0.000 0.956 271 D HN 0.377 nan 8.370 nan 0.000 0.448 272 Q N -0.615 119.186 119.800 0.001 0.000 2.119 272 Q HA -0.066 4.431 4.340 0.263 0.000 0.201 272 Q C 1.644 177.643 176.000 -0.000 0.000 0.972 272 Q CA 1.234 57.038 55.803 0.001 0.000 0.847 272 Q CB 0.016 28.751 28.738 -0.006 0.000 0.903 272 Q HN 0.428 nan 8.270 nan 0.000 0.433 273 E N -0.386 119.811 120.200 -0.004 0.000 2.526 273 E HA 0.159 4.666 4.350 0.263 0.000 0.208 273 E C 0.052 176.651 176.600 -0.002 0.000 0.997 273 E CA -0.259 56.138 56.400 -0.005 0.000 0.961 273 E CB 1.090 30.783 29.700 -0.011 0.000 1.030 273 E HN 0.204 nan 8.360 nan 0.000 0.483 274 G N 1.441 110.242 108.800 0.002 0.000 2.434 274 G HA2 0.540 4.658 3.960 0.263 0.000 0.330 274 G HA3 0.540 4.658 3.960 0.263 0.000 0.330 274 G C -0.669 174.240 174.900 0.014 0.000 1.155 274 G CA -0.436 44.668 45.100 0.006 0.000 0.917 274 G HN 0.031 nan 8.290 nan 0.000 0.493 275 K N -0.725 119.684 120.400 0.016 0.000 2.615 275 K HA 0.562 5.040 4.320 0.263 0.000 0.291 275 K C -1.457 175.158 176.600 0.024 0.000 1.017 275 K CA -0.870 55.429 56.287 0.021 0.000 0.882 275 K CB 1.210 33.721 32.500 0.018 0.000 1.522 275 K HN 0.312 nan 8.250 nan 0.000 0.412 276 I N 2.389 122.976 120.570 0.028 0.000 2.336 276 I HA 0.279 4.607 4.170 0.263 0.000 0.292 276 I C -0.279 175.855 176.117 0.028 0.000 0.991 276 I CA -1.016 60.303 61.300 0.032 0.000 1.227 276 I CB 0.975 38.997 38.000 0.036 0.000 1.366 276 I HN 0.393 nan 8.210 nan 0.000 0.466 277 L N 7.699 128.940 121.223 0.029 0.000 2.472 277 L HA 0.155 4.653 4.340 0.263 0.000 0.260 277 L C -1.272 175.613 176.870 0.025 0.000 1.209 277 L CA -1.148 53.707 54.840 0.026 0.000 0.817 277 L CB -0.088 41.988 42.059 0.028 0.000 1.106 277 L HN 0.395 nan 8.230 nan 0.000 0.479 278 P HA -0.201 nan 4.420 nan 0.000 0.217 278 P C 0.606 177.915 177.300 0.016 0.000 1.151 278 P CA 1.343 64.452 63.100 0.016 0.000 0.849 278 P CB -0.005 31.702 31.700 0.012 0.000 0.787 279 D N -2.166 118.245 120.400 0.017 0.000 2.349 279 D HA 0.055 4.852 4.640 0.263 0.000 0.224 279 D C 1.428 177.743 176.300 0.024 0.000 1.029 279 D CA 0.804 54.813 54.000 0.015 0.000 0.879 279 D CB -0.839 39.967 40.800 0.009 0.000 0.906 279 D HN 0.275 nan 8.370 nan 0.000 0.528 280 G N -0.538 108.282 108.800 0.034 0.000 2.213 280 G HA2 -0.266 3.852 3.960 0.263 0.000 0.236 280 G HA3 -0.266 3.852 3.960 0.263 0.000 0.236 280 G C 0.482 175.425 174.900 0.071 0.000 0.991 280 G CA 0.125 45.254 45.100 0.048 0.000 0.629 280 G HN 0.455 nan 8.290 nan 0.000 0.517 281 T N 2.033 116.633 114.554 0.078 0.000 2.905 281 T HA 0.316 4.824 4.350 0.263 0.000 0.299 281 T C 0.440 175.175 174.700 0.058 0.000 1.024 281 T CA 0.357 62.514 62.100 0.094 0.000 1.151 281 T CB 1.477 70.396 68.868 0.085 0.000 0.987 281 T HN 0.657 nan 8.240 nan 0.000 0.535 282 L N 3.509 124.758 121.223 0.044 0.000 2.367 282 L HA 0.455 4.952 4.340 0.263 0.000 0.275 282 L C 0.301 177.175 176.870 0.007 0.000 1.129 282 L CA 0.444 55.295 54.840 0.018 0.000 0.839 282 L CB 1.191 43.248 42.059 -0.002 0.000 1.133 282 L HN 0.616 nan 8.230 nan 0.000 0.453 283 S N 4.059 119.764 115.700 0.009 0.000 2.605 283 S HA 0.759 5.386 4.470 0.263 0.000 0.308 283 S C -1.195 173.405 174.600 -0.000 0.000 1.113 283 S CA -0.581 57.623 58.200 0.006 0.000 1.049 283 S CB 0.901 64.108 63.200 0.012 0.000 1.001 283 S HN 0.421 nan 8.310 nan 0.000 0.480 284 V N 4.578 124.487 119.914 -0.007 0.000 2.487 284 V HA 0.449 4.726 4.120 0.263 0.000 0.298 284 V C -0.059 176.030 176.094 -0.009 0.000 1.028 284 V CA -0.634 61.658 62.300 -0.012 0.000 0.860 284 V CB 1.486 33.293 31.823 -0.026 0.000 0.991 284 V HN 1.040 nan 8.190 nan 0.000 0.427 285 D N 3.879 124.274 120.400 -0.007 0.000 2.689 285 D HA -0.172 4.626 4.640 0.263 0.000 0.237 285 D C 1.255 177.555 176.300 -0.002 0.000 1.148 285 D CA 2.121 56.118 54.000 -0.006 0.000 0.656 285 D CB -1.080 39.714 40.800 -0.010 0.000 1.050 285 D HN 1.519 nan 8.370 nan 0.000 0.426 286 G N -0.611 108.190 108.800 0.002 0.000 2.253 286 G HA2 -0.358 3.760 3.960 0.263 0.000 0.251 286 G HA3 -0.358 3.760 3.960 0.263 0.000 0.251 286 G C 0.258 175.163 174.900 0.009 0.000 0.998 286 G CA 0.585 45.688 45.100 0.006 0.000 0.621 286 G HN 0.594 nan 8.290 nan 0.000 0.524 287 Q N 0.557 120.361 119.800 0.007 0.000 2.293 287 Q HA 0.713 5.211 4.340 0.263 0.000 0.261 287 Q C 0.348 176.355 176.000 0.011 0.000 0.960 287 Q CA 0.058 55.868 55.803 0.012 0.000 0.882 287 Q CB 1.844 30.589 28.738 0.011 0.000 1.275 287 Q HN 0.775 nan 8.270 nan 0.000 0.445 288 A N 3.594 126.426 122.820 0.020 0.000 2.488 288 A HA 0.309 4.786 4.320 0.263 0.000 0.249 288 A C -0.470 177.115 177.584 0.000 0.000 1.083 288 A CA 0.078 52.124 52.037 0.016 0.000 0.768 288 A CB 0.151 19.170 19.000 0.031 0.000 1.017 288 A HN 0.589 nan 8.150 nan 0.000 0.496 289 I N 2.877 123.425 120.570 -0.037 0.000 2.436 289 I HA 0.236 4.564 4.170 0.263 0.000 0.289 289 I C 1.037 177.029 176.117 -0.209 0.000 1.010 289 I CA -0.007 61.248 61.300 -0.076 0.000 1.098 289 I CB 1.732 39.692 38.000 -0.066 0.000 1.266 289 I HN 0.804 nan 8.210 nan 0.000 0.434 290 S N 4.323 119.841 115.700 -0.303 0.000 2.505 290 S HA 0.299 4.927 4.470 0.263 0.000 0.216 290 S C 0.290 174.576 174.600 -0.523 0.000 1.018 290 S CA -0.153 57.573 58.200 -0.791 0.000 0.911 290 S CB 0.516 63.073 63.200 -1.071 0.000 0.818 290 S HN 0.313 nan 8.310 nan 0.000 0.497 291 V N 1.928 121.723 119.914 -0.199 0.000 2.686 291 V HA 0.532 4.810 4.120 0.263 0.000 0.306 291 V C -1.019 175.032 176.094 -0.071 0.000 1.065 291 V CA -0.784 61.463 62.300 -0.088 0.000 0.894 291 V CB 1.998 33.819 31.823 -0.004 0.000 1.004 291 V HN 0.175 nan 8.190 nan 0.000 0.424 292 V N 4.941 124.809 119.914 -0.077 0.000 2.313 292 V HA 0.320 4.598 4.120 0.263 0.000 0.278 292 V C -0.891 175.110 176.094 -0.155 0.000 1.017 292 V CA -0.635 61.547 62.300 -0.196 0.000 0.823 292 V CB 1.146 32.791 31.823 -0.298 0.000 1.010 292 V HN 0.772 nan 8.190 nan 0.000 0.443 293 Y N 6.393 126.531 120.300 -0.271 0.000 2.454 293 Y HA 0.559 5.265 4.550 0.261 0.000 0.345 293 Y C -0.581 175.192 175.900 -0.211 0.000 0.970 293 Y CA -2.045 55.962 58.100 -0.156 0.000 1.204 293 Y CB 0.541 38.940 38.460 -0.101 0.000 1.122 293 Y HN 0.509 nan 8.280 nan 0.000 0.514 294 F N 6.308 126.184 119.950 -0.124 0.000 2.445 294 F HA 0.397 5.082 4.527 0.263 0.000 0.359 294 F C 1.041 176.592 175.800 -0.415 0.000 1.101 294 F CA 0.168 58.041 58.000 -0.212 0.000 1.177 294 F CB 0.839 39.801 39.000 -0.063 0.000 1.110 294 F HN 0.429 nan 8.300 nan 0.000 0.522 295 R N 2.407 122.753 120.500 -0.257 0.000 2.629 295 R HA 0.609 5.106 4.340 0.263 0.000 0.386 295 R C -0.502 175.780 176.300 -0.029 0.000 1.071 295 R CA -0.247 55.707 56.100 -0.244 0.000 1.104 295 R CB 0.703 30.759 30.300 -0.406 0.000 1.370 295 R HN 0.646 nan 8.270 nan 0.000 0.574 296 A N -1.556 121.322 122.820 0.097 0.000 2.581 296 A HA 0.624 5.102 4.320 0.263 0.000 0.290 296 A C 0.289 177.946 177.584 0.122 0.000 1.119 296 A CA -0.076 52.009 52.037 0.080 0.000 0.670 296 A CB 0.971 19.925 19.000 -0.077 0.000 1.280 296 A HN 0.175 nan 8.150 nan 0.000 0.425 297 G N -1.708 107.020 108.800 -0.120 0.000 2.157 297 G HA2 -0.221 3.897 3.960 0.263 0.000 0.239 297 G HA3 -0.221 3.897 3.960 0.263 0.000 0.239 297 G C 0.437 175.494 174.900 0.261 0.000 0.982 297 G CA 1.282 46.372 45.100 -0.016 0.000 0.650 297 G HN 2.153 nan 8.290 nan 0.000 0.527 298 Y N -0.484 119.882 120.300 0.111 0.000 2.500 298 Y HA 0.577 5.287 4.550 0.266 0.000 0.270 298 Y C 1.123 177.140 175.900 0.194 0.000 1.134 298 Y CA 0.378 58.528 58.100 0.083 0.000 1.293 298 Y CB -0.074 38.321 38.460 -0.108 0.000 1.063 298 Y HN 0.362 nan 8.280 nan 0.000 0.534 299 T N 1.272 115.465 114.554 -0.602 0.000 2.856 299 T HA 0.355 4.862 4.350 0.263 0.000 0.283 299 T C -2.081 172.227 174.700 -0.654 0.000 1.008 299 T CA -2.457 59.262 62.100 -0.635 0.000 0.997 299 T CB 1.493 69.933 68.868 -0.712 0.000 0.992 299 T HN -0.209 nan 8.240 nan 0.000 0.454 300 P HA -0.087 nan 4.420 nan 0.000 0.217 300 P C 0.979 178.150 177.300 -0.214 0.000 1.148 300 P CA 1.303 63.972 63.100 -0.719 0.000 0.834 300 P CB 0.146 31.520 31.700 -0.542 0.000 0.783 301 K N -0.951 119.293 120.400 -0.259 0.000 2.283 301 K HA -0.086 4.392 4.320 0.263 0.000 0.202 301 K C 1.141 177.623 176.600 -0.196 0.000 1.048 301 K CA 0.897 57.078 56.287 -0.177 0.000 0.948 301 K CB -0.321 32.074 32.500 -0.174 0.000 0.742 301 K HN 0.122 nan 8.250 nan 0.000 0.458 302 D N -0.464 119.768 120.400 -0.279 0.000 2.363 302 D HA -0.069 4.729 4.640 0.263 0.000 0.226 302 D C -0.404 175.509 176.300 -0.644 0.000 1.020 302 D CA 0.844 54.577 54.000 -0.445 0.000 0.892 302 D CB 0.179 40.626 40.800 -0.589 0.000 0.900 302 D HN 0.231 nan 8.370 nan 0.000 0.531 303 Y N 0.082 120.217 120.300 -0.275 0.000 2.562 303 Y HA 0.231 4.938 4.550 0.262 0.000 0.363 303 Y C -1.470 174.354 175.900 -0.127 0.000 0.991 303 Y CA -1.611 56.285 58.100 -0.340 0.000 1.121 303 Y CB 1.244 39.321 38.460 -0.639 0.000 1.159 303 Y HN -0.087 nan 8.280 nan 0.000 0.651 304 P HA -0.038 nan 4.420 nan 0.000 0.229 304 P C 0.300 177.645 177.300 0.075 0.000 1.160 304 P CA 0.953 64.068 63.100 0.024 0.000 0.777 304 P CB 0.696 32.382 31.700 -0.025 0.000 0.814 305 S N -2.218 113.534 115.700 0.086 0.000 2.776 305 S HA 0.332 4.959 4.470 0.263 0.000 0.292 305 S C 0.780 175.511 174.600 0.218 0.000 1.187 305 S CA -0.683 57.595 58.200 0.130 0.000 0.834 305 S CB 1.177 64.418 63.200 0.069 0.000 1.199 305 S HN -0.297 nan 8.310 nan 0.000 0.514 306 E N 0.977 121.311 120.200 0.223 0.000 2.268 306 E HA -0.025 4.483 4.350 0.263 0.000 0.195 306 E C 1.871 178.598 176.600 0.210 0.000 0.995 306 E CA 1.028 57.593 56.400 0.275 0.000 0.836 306 E CB -0.454 29.351 29.700 0.175 0.000 0.763 306 E HN 0.546 nan 8.360 nan 0.000 0.491 307 S N 1.067 116.838 115.700 0.119 0.000 2.359 307 S HA -0.201 4.426 4.470 0.263 0.000 0.224 307 S C 1.669 176.303 174.600 0.055 0.000 1.035 307 S CA 1.492 59.734 58.200 0.071 0.000 1.018 307 S CB 0.073 63.288 63.200 0.025 0.000 0.876 307 S HN 0.130 nan 8.310 nan 0.000 0.448 308 E N 0.022 120.218 120.200 -0.007 0.000 2.150 308 E HA -0.057 4.450 4.350 0.263 0.000 0.193 308 E C 1.570 178.186 176.600 0.026 0.000 0.985 308 E CA 1.161 57.491 56.400 -0.116 0.000 0.814 308 E CB -0.276 29.194 29.700 -0.384 0.000 0.752 308 E HN 0.730 nan 8.360 nan 0.000 0.466 309 W N 0.670 122.130 121.300 0.266 0.000 2.418 309 W HA 0.010 4.827 4.660 0.262 0.000 0.292 309 W C 2.311 178.913 176.519 0.139 0.000 1.213 309 W CA 0.375 57.857 57.345 0.228 0.000 1.283 309 W CB -0.059 29.475 29.460 0.122 0.000 1.119 309 W HN -0.060 nan 8.180 nan 0.000 0.542 310 R N 0.293 120.976 120.500 0.305 0.000 2.083 310 R HA -0.192 4.306 4.340 0.263 0.000 0.237 310 R C 2.337 178.734 176.300 0.161 0.000 1.137 310 R CA 1.741 57.956 56.100 0.191 0.000 0.951 310 R CB -0.963 29.415 30.300 0.130 0.000 0.851 310 R HN 0.183 nan 8.270 nan 0.000 0.434 311 A N 0.968 123.870 122.820 0.136 0.000 1.902 311 A HA -0.214 4.264 4.320 0.263 0.000 0.217 311 A C 2.129 179.810 177.584 0.160 0.000 1.181 311 A CA 1.586 53.687 52.037 0.105 0.000 0.623 311 A CB -0.401 18.628 19.000 0.047 0.000 0.818 311 A HN 0.128 nan 8.150 nan 0.000 0.443 312 R N -0.201 120.437 120.500 0.231 0.000 2.081 312 R HA -0.012 4.486 4.340 0.263 0.000 0.235 312 R C 2.014 178.467 176.300 0.256 0.000 1.131 312 R CA 1.591 57.873 56.100 0.303 0.000 0.960 312 R CB -0.758 29.784 30.300 0.403 0.000 0.856 312 R HN 0.534 nan 8.270 nan 0.000 0.436 313 L N -0.113 121.249 121.223 0.230 0.000 2.017 313 L HA -0.163 4.335 4.340 0.263 0.000 0.208 313 L C 2.099 179.048 176.870 0.132 0.000 1.073 313 L CA 1.385 56.325 54.840 0.167 0.000 0.745 313 L CB -0.487 41.657 42.059 0.142 0.000 0.894 313 L HN 0.328 nan 8.230 nan 0.000 0.432 314 L N 0.006 121.302 121.223 0.122 0.000 1.971 314 L HA -0.315 4.183 4.340 0.263 0.000 0.215 314 L C 2.489 179.416 176.870 0.094 0.000 1.072 314 L CA 2.128 57.024 54.840 0.093 0.000 0.758 314 L CB -0.483 41.624 42.059 0.080 0.000 0.889 314 L HN 0.219 nan 8.230 nan 0.000 0.433 315 M N -1.059 118.608 119.600 0.112 0.000 2.080 315 M HA -0.241 4.397 4.480 0.263 0.000 0.260 315 M C 2.267 178.651 176.300 0.140 0.000 1.068 315 M CA 2.054 57.422 55.300 0.114 0.000 1.109 315 M CB -0.515 32.166 32.600 0.135 0.000 1.342 315 M HN 0.305 nan 8.290 nan 0.000 0.405 316 E N 0.647 120.950 120.200 0.170 0.000 2.085 316 E HA -0.214 4.294 4.350 0.263 0.000 0.194 316 E C 1.899 178.566 176.600 0.113 0.000 0.994 316 E CA 1.634 58.126 56.400 0.154 0.000 0.801 316 E CB -0.098 29.693 29.700 0.152 0.000 0.743 316 E HN 0.499 nan 8.360 nan 0.000 0.453 317 Q N 0.202 120.059 119.800 0.096 0.000 2.224 317 Q HA -0.051 4.447 4.340 0.263 0.000 0.203 317 Q C 1.092 177.135 176.000 0.071 0.000 0.970 317 Q CA 0.829 56.676 55.803 0.073 0.000 0.865 317 Q CB -0.242 28.533 28.738 0.062 0.000 0.922 317 Q HN 0.243 nan 8.270 nan 0.000 0.445 318 S N 0.367 116.113 115.700 0.077 0.000 2.587 318 S HA 0.007 4.635 4.470 0.263 0.000 0.260 318 S C 1.167 175.822 174.600 0.091 0.000 1.353 318 S CA 0.007 58.252 58.200 0.075 0.000 0.995 318 S CB 1.144 64.384 63.200 0.066 0.000 0.912 318 S HN 0.288 nan 8.310 nan 0.000 0.568 319 S N 0.492 116.257 115.700 0.109 0.000 2.603 319 S HA 0.330 4.958 4.470 0.263 0.000 0.220 319 S C 0.835 175.583 174.600 0.246 0.000 0.967 319 S CA -0.094 58.200 58.200 0.157 0.000 0.920 319 S CB -0.959 62.332 63.200 0.151 0.000 0.773 319 S HN 1.183 nan 8.310 nan 0.000 0.529 320 A N 1.628 124.532 122.820 0.140 0.000 2.483 320 A HA 0.492 4.969 4.320 0.263 0.000 0.238 320 A C 0.237 177.870 177.584 0.083 0.000 1.070 320 A CA -0.390 51.666 52.037 0.033 0.000 0.770 320 A CB -0.265 18.703 19.000 -0.053 0.000 1.008 320 A HN 0.555 nan 8.150 nan 0.000 0.497 321 I N 1.550 122.145 120.570 0.042 0.000 2.471 321 I HA 0.147 4.475 4.170 0.263 0.000 0.286 321 I C 0.180 176.333 176.117 0.061 0.000 1.079 321 I CA 0.019 61.368 61.300 0.081 0.000 1.398 321 I CB 0.819 38.869 38.000 0.083 0.000 1.403 321 I HN 0.490 nan 8.210 nan 0.000 0.530 322 K N 4.810 125.269 120.400 0.098 0.000 2.130 322 K HA 0.361 4.839 4.320 0.263 0.000 0.268 322 K C -0.914 175.779 176.600 0.154 0.000 0.983 322 K CA -0.320 56.074 56.287 0.178 0.000 0.893 322 K CB 1.468 34.149 32.500 0.303 0.000 1.066 322 K HN 0.569 nan 8.250 nan 0.000 0.450 323 C N 6.752 126.201 119.300 0.248 0.000 2.357 323 C HA 0.577 5.195 4.460 0.263 0.000 0.300 323 C C -2.517 172.714 174.990 0.402 0.000 1.074 323 C CA -1.729 57.431 59.018 0.237 0.000 1.566 323 C CB -0.573 27.297 27.740 0.217 0.000 1.791 323 C HN 0.665 nan 8.230 nan 0.000 0.415 324 P HA 0.473 nan 4.420 nan 0.000 0.319 324 P C -0.279 177.034 177.300 0.022 0.000 1.291 324 P CA -0.017 63.091 63.100 0.013 0.000 0.817 324 P CB 1.205 32.900 31.700 -0.007 0.000 1.349 325 T N -2.384 112.124 114.554 -0.076 0.000 2.788 325 T HA 0.188 4.696 4.350 0.263 0.000 0.280 325 T C 1.376 176.129 174.700 0.089 0.000 0.984 325 T CA -0.389 61.732 62.100 0.035 0.000 0.972 325 T CB -0.076 68.811 68.868 0.031 0.000 1.039 325 T HN 0.236 nan 8.240 nan 0.000 0.530 326 I N 1.180 121.813 120.570 0.106 0.000 2.394 326 I HA -0.122 4.205 4.170 0.263 0.000 0.251 326 I C 2.551 178.700 176.117 0.053 0.000 1.136 326 I CA 1.874 63.226 61.300 0.087 0.000 1.425 326 I CB -0.602 37.456 38.000 0.097 0.000 1.079 326 I HN 0.864 nan 8.210 nan 0.000 0.425 327 S N -0.775 114.985 115.700 0.100 0.000 2.387 327 S HA -0.194 4.434 4.470 0.263 0.000 0.226 327 S C 2.143 176.801 174.600 0.097 0.000 1.026 327 S CA 0.829 59.021 58.200 -0.013 0.000 0.972 327 S CB -1.028 62.249 63.200 0.128 0.000 0.814 327 S HN 0.457 nan 8.310 nan 0.000 0.477 328 Y N 1.823 122.120 120.300 -0.005 0.000 2.114 328 Y HA -0.084 4.625 4.550 0.265 0.000 0.284 328 Y C 2.673 178.587 175.900 0.024 0.000 1.143 328 Y CA 1.308 59.408 58.100 -0.000 0.000 1.135 328 Y CB -1.280 37.193 38.460 0.022 0.000 0.980 328 Y HN 0.493 nan 8.280 nan 0.000 0.499 329 H N -0.337 118.787 119.070 0.090 0.000 2.289 329 H HA -0.236 4.478 4.556 0.262 0.000 0.294 329 H C 2.170 177.468 175.328 -0.050 0.000 1.095 329 H CA 1.857 57.904 56.048 -0.002 0.000 1.256 329 H CB -0.344 29.383 29.762 -0.058 0.000 1.359 329 H HN 0.241 nan 8.280 nan 0.000 0.487 330 L N -0.018 121.201 121.223 -0.006 0.000 2.043 330 L HA -0.232 4.266 4.340 0.263 0.000 0.212 330 L C 2.671 179.489 176.870 -0.088 0.000 1.075 330 L CA 1.161 55.921 54.840 -0.133 0.000 0.752 330 L CB -0.458 41.439 42.059 -0.269 0.000 0.891 330 L HN 0.256 nan 8.230 nan 0.000 0.432 331 V N 0.183 120.050 119.914 -0.078 0.000 2.392 331 V HA -0.219 4.058 4.120 0.263 0.000 0.249 331 V C 2.275 178.318 176.094 -0.085 0.000 1.059 331 V CA 1.949 64.186 62.300 -0.104 0.000 1.051 331 V CB -1.042 30.671 31.823 -0.185 0.000 0.658 331 V HN 0.599 nan 8.190 nan 0.000 0.455 332 G N 0.185 108.958 108.800 -0.045 0.000 3.088 332 G HA2 0.029 4.147 3.960 0.263 0.000 0.212 332 G HA3 0.029 4.147 3.960 0.263 0.000 0.212 332 G C 0.725 175.611 174.900 -0.024 0.000 1.173 332 G CA 0.605 45.672 45.100 -0.055 0.000 0.779 332 G HN 0.586 nan 8.290 nan 0.000 0.540 333 T N -2.446 112.099 114.554 -0.015 0.000 2.856 333 T HA 0.192 4.700 4.350 0.263 0.000 0.306 333 T C 1.341 176.014 174.700 -0.046 0.000 1.062 333 T CA -0.234 61.860 62.100 -0.010 0.000 1.083 333 T CB 2.008 70.850 68.868 -0.044 0.000 0.984 333 T HN 0.119 nan 8.240 nan 0.000 0.542 334 K N 0.755 121.133 120.400 -0.037 0.000 2.032 334 K HA -0.208 4.270 4.320 0.263 0.000 0.209 334 K C 2.251 178.808 176.600 -0.072 0.000 1.048 334 K CA 1.835 58.088 56.287 -0.056 0.000 0.927 334 K CB -0.229 32.247 32.500 -0.039 0.000 0.712 334 K HN 0.691 nan 8.250 nan 0.000 0.441 335 K N 0.760 121.115 120.400 -0.075 0.000 2.057 335 K HA -0.114 4.364 4.320 0.263 0.000 0.207 335 K C 1.926 178.466 176.600 -0.099 0.000 1.049 335 K CA 1.267 57.501 56.287 -0.089 0.000 0.931 335 K CB -0.105 32.332 32.500 -0.105 0.000 0.714 335 K HN 0.078 nan 8.250 nan 0.000 0.440 336 I N 1.296 121.802 120.570 -0.106 0.000 2.179 336 I HA -0.235 4.093 4.170 0.263 0.000 0.242 336 I C 2.262 178.352 176.117 -0.046 0.000 1.088 336 I CA 1.369 62.617 61.300 -0.086 0.000 1.357 336 I CB -1.330 36.621 38.000 -0.082 0.000 1.051 336 I HN 0.356 nan 8.210 nan 0.000 0.409 337 Q N 0.635 120.384 119.800 -0.085 0.000 2.096 337 Q HA -0.231 4.267 4.340 0.263 0.000 0.204 337 Q C 2.198 178.105 176.000 -0.156 0.000 0.982 337 Q CA 1.560 57.284 55.803 -0.131 0.000 0.850 337 Q CB -0.421 28.222 28.738 -0.159 0.000 0.901 337 Q HN 0.622 nan 8.270 nan 0.000 0.422 338 Q N 0.258 119.987 119.800 -0.119 0.000 2.061 338 Q HA -0.215 4.283 4.340 0.263 0.000 0.204 338 Q C 2.048 178.011 176.000 -0.061 0.000 0.984 338 Q CA 1.380 57.119 55.803 -0.107 0.000 0.846 338 Q CB -0.110 28.585 28.738 -0.070 0.000 0.902 338 Q HN 0.254 nan 8.270 nan 0.000 0.421 339 E N 0.969 121.163 120.200 -0.010 0.000 2.049 339 E HA -0.194 4.313 4.350 0.263 0.000 0.198 339 E C 1.792 178.489 176.600 0.161 0.000 1.007 339 E CA 1.305 57.756 56.400 0.085 0.000 0.809 339 E CB -0.320 29.433 29.700 0.088 0.000 0.749 339 E HN 0.313 nan 8.360 nan 0.000 0.450 340 L N -0.479 120.838 121.223 0.157 0.000 2.261 340 L HA -0.137 4.360 4.340 0.263 0.000 0.216 340 L C 2.157 179.130 176.870 0.172 0.000 1.114 340 L CA 1.042 55.994 54.840 0.186 0.000 0.777 340 L CB -0.453 41.689 42.059 0.138 0.000 0.910 340 L HN 0.153 nan 8.230 nan 0.000 0.440 341 A N -0.702 122.104 122.820 -0.024 0.000 2.251 341 A HA 0.067 4.545 4.320 0.263 0.000 0.209 341 A C 0.927 178.510 177.584 -0.001 0.000 1.187 341 A CA 0.049 52.052 52.037 -0.057 0.000 0.823 341 A CB -0.120 18.673 19.000 -0.345 0.000 0.846 341 A HN 0.210 nan 8.150 nan 0.000 0.486 342 K N 0.663 121.081 120.400 0.031 0.000 2.126 342 K HA 0.344 4.822 4.320 0.263 0.000 0.257 342 K C -2.658 173.993 176.600 0.085 0.000 1.007 342 K CA -2.116 54.191 56.287 0.032 0.000 0.928 342 K CB 0.191 32.730 32.500 0.066 0.000 1.013 342 K HN -0.093 nan 8.250 nan 0.000 0.473 343 P HA -0.152 nan 4.420 nan 0.000 0.255 343 P C 0.477 177.825 177.300 0.081 0.000 1.161 343 P CA 1.377 64.532 63.100 0.092 0.000 0.768 343 P CB 0.072 31.838 31.700 0.109 0.000 0.746 344 G N 2.065 110.904 108.800 0.065 0.000 2.196 344 G HA2 -0.352 3.766 3.960 0.263 0.000 0.268 344 G HA3 -0.352 3.766 3.960 0.263 0.000 0.268 344 G C 1.071 175.990 174.900 0.033 0.000 0.975 344 G CA 0.421 45.543 45.100 0.037 0.000 0.648 344 G HN 0.410 nan 8.290 nan 0.000 0.538 345 V N 1.229 121.198 119.914 0.091 0.000 2.283 345 V HA -0.042 4.236 4.120 0.263 0.000 0.243 345 V C 2.677 178.860 176.094 0.150 0.000 1.039 345 V CA 1.896 64.274 62.300 0.131 0.000 1.016 345 V CB -0.589 31.384 31.823 0.251 0.000 0.650 345 V HN 0.460 nan 8.190 nan 0.000 0.449 346 L N 0.292 121.644 121.223 0.216 0.000 2.129 346 L HA -0.252 4.246 4.340 0.263 0.000 0.212 346 L C 2.400 179.352 176.870 0.137 0.000 1.087 346 L CA 2.179 57.174 54.840 0.259 0.000 0.757 346 L CB -0.474 41.711 42.059 0.209 0.000 0.896 346 L HN 0.432 nan 8.230 nan 0.000 0.434 347 E N -0.358 119.857 120.200 0.025 0.000 2.358 347 E HA -0.127 4.381 4.350 0.263 0.000 0.195 347 E C 2.065 178.577 176.600 -0.148 0.000 1.010 347 E CA 0.548 56.922 56.400 -0.043 0.000 0.856 347 E CB 0.022 29.704 29.700 -0.029 0.000 0.795 347 E HN 0.434 nan 8.360 nan 0.000 0.504 348 R N -0.800 119.510 120.500 -0.315 0.000 2.235 348 R HA 0.017 4.515 4.340 0.263 0.000 0.213 348 R C 0.655 176.471 176.300 -0.806 0.000 1.059 348 R CA 0.765 56.486 56.100 -0.631 0.000 0.997 348 R CB 0.055 29.788 30.300 -0.944 0.000 0.884 348 R HN 0.190 nan 8.270 nan 0.000 0.462 349 F N -0.797 119.086 119.950 -0.111 0.000 2.682 349 F HA 0.255 4.939 4.527 0.262 0.000 0.308 349 F C -0.160 175.602 175.800 -0.062 0.000 1.093 349 F CA -0.503 57.435 58.000 -0.103 0.000 1.244 349 F CB 1.117 40.033 39.000 -0.141 0.000 1.052 349 F HN -0.319 nan 8.300 nan 0.000 0.573 350 V N -0.414 119.531 119.914 0.053 0.000 2.733 350 V HA 0.329 4.607 4.120 0.263 0.000 0.306 350 V C -0.287 175.795 176.094 -0.021 0.000 1.084 350 V CA -0.786 61.533 62.300 0.031 0.000 0.905 350 V CB 2.010 33.851 31.823 0.031 0.000 1.010 350 V HN -0.086 nan 8.190 nan 0.000 0.424 351 E N 1.507 121.688 120.200 -0.031 0.000 2.399 351 E HA 0.125 4.632 4.350 0.263 0.000 0.205 351 E C 0.778 177.327 176.600 -0.085 0.000 0.906 351 E CA 0.115 56.481 56.400 -0.055 0.000 0.998 351 E CB 0.360 30.031 29.700 -0.049 0.000 1.002 351 E HN 0.786 nan 8.360 nan 0.000 0.501 352 N N 1.243 119.866 118.700 -0.129 0.000 2.416 352 N HA -0.009 4.889 4.740 0.263 0.000 0.265 352 N C 0.523 175.939 175.510 -0.157 0.000 1.195 352 N CA -0.015 52.894 53.050 -0.234 0.000 0.943 352 N CB 0.417 38.565 38.487 -0.565 0.000 1.115 352 N HN -0.109 nan 8.380 nan 0.000 0.481 353 K N 1.879 122.210 120.400 -0.114 0.000 2.362 353 K HA -0.075 4.403 4.320 0.263 0.000 0.200 353 K C 0.620 177.185 176.600 -0.058 0.000 1.046 353 K CA 0.733 56.977 56.287 -0.073 0.000 0.952 353 K CB 0.259 32.724 32.500 -0.058 0.000 0.753 353 K HN 0.589 nan 8.250 nan 0.000 0.466 354 D N 0.017 120.375 120.400 -0.069 0.000 2.144 354 D HA -0.112 4.686 4.640 0.263 0.000 0.200 354 D C 1.617 177.957 176.300 0.067 0.000 0.978 354 D CA 1.178 55.170 54.000 -0.014 0.000 0.833 354 D CB -0.020 40.777 40.800 -0.005 0.000 0.961 354 D HN 0.441 nan 8.370 nan 0.000 0.470 355 H N -0.056 118.954 119.070 -0.100 0.000 2.363 355 H HA 0.045 4.761 4.556 0.267 0.000 0.301 355 H C 2.337 177.554 175.328 -0.183 0.000 1.074 355 H CA 0.339 56.303 56.048 -0.140 0.000 1.354 355 H CB 0.323 30.014 29.762 -0.118 0.000 1.397 355 H HN 0.085 nan 8.280 nan 0.000 0.516 356 I N 1.010 121.569 120.570 -0.019 0.000 2.208 356 I HA -0.279 4.049 4.170 0.263 0.000 0.245 356 I C 2.889 178.927 176.117 -0.133 0.000 1.097 356 I CA 0.889 62.130 61.300 -0.098 0.000 1.363 356 I CB -0.367 37.594 38.000 -0.066 0.000 1.051 356 I HN 0.264 nan 8.210 nan 0.000 0.413 357 A N 1.093 123.860 122.820 -0.089 0.000 1.883 357 A HA -0.255 4.223 4.320 0.263 0.000 0.217 357 A C 2.344 179.847 177.584 -0.135 0.000 1.186 357 A CA 1.926 53.908 52.037 -0.092 0.000 0.624 357 A CB -0.526 18.441 19.000 -0.056 0.000 0.822 357 A HN 0.353 nan 8.150 nan 0.000 0.444 358 K N -0.536 119.780 120.400 -0.140 0.000 2.057 358 K HA -0.010 4.468 4.320 0.263 0.000 0.206 358 K C 1.923 178.362 176.600 -0.270 0.000 1.050 358 K CA 1.275 57.456 56.287 -0.176 0.000 0.935 358 K CB -0.389 32.010 32.500 -0.169 0.000 0.715 358 K HN 0.460 nan 8.250 nan 0.000 0.439 359 L N 0.666 121.654 121.223 -0.392 0.000 2.012 359 L HA -0.204 4.294 4.340 0.263 0.000 0.210 359 L C 2.659 179.048 176.870 -0.802 0.000 1.073 359 L CA 1.183 55.623 54.840 -0.667 0.000 0.748 359 L CB -0.342 41.272 42.059 -0.743 0.000 0.891 359 L HN 0.137 nan 8.230 nan 0.000 0.431 360 R N -0.037 120.136 120.500 -0.545 0.000 2.092 360 R HA -0.066 4.431 4.340 0.263 0.000 0.231 360 R C 2.285 178.493 176.300 -0.153 0.000 1.119 360 R CA 1.295 57.170 56.100 -0.375 0.000 0.970 360 R CB -0.740 29.453 30.300 -0.179 0.000 0.864 360 R HN 0.369 nan 8.270 nan 0.000 0.440 361 A N 0.705 123.446 122.820 -0.132 0.000 1.997 361 A HA -0.227 4.251 4.320 0.263 0.000 0.221 361 A C 2.439 180.026 177.584 0.005 0.000 1.172 361 A CA 1.891 53.893 52.037 -0.058 0.000 0.645 361 A CB -0.774 18.175 19.000 -0.085 0.000 0.813 361 A HN 0.641 nan 8.150 nan 0.000 0.454 362 C N -3.355 115.965 119.300 0.034 0.000 2.799 362 C HA 0.548 5.165 4.460 0.263 0.000 0.267 362 C C 0.381 175.620 174.990 0.414 0.000 1.257 362 C CA -1.272 57.875 59.018 0.216 0.000 1.702 362 C CB -1.367 26.563 27.740 0.316 0.000 1.934 362 C HN 0.252 nan 8.230 nan 0.000 0.594 363 F N 2.845 122.851 119.950 0.093 0.000 2.438 363 F HA 0.584 5.252 4.527 0.234 0.000 0.356 363 F C 0.997 176.802 175.800 0.010 0.000 1.099 363 F CA -1.236 56.797 58.000 0.056 0.000 1.185 363 F CB 0.334 39.349 39.000 0.026 0.000 1.115 363 F HN 0.326 nan 8.300 nan 0.000 0.526 364 A N 3.060 125.958 122.820 0.130 0.000 2.440 364 A HA 0.504 4.982 4.320 0.263 0.000 0.251 364 A C 0.824 178.350 177.584 -0.097 0.000 1.089 364 A CA -0.009 52.046 52.037 0.030 0.000 0.779 364 A CB -0.167 18.834 19.000 0.003 0.000 1.022 364 A HN 0.930 nan 8.150 nan 0.000 0.492 365 G N 0.242 108.951 108.800 -0.151 0.000 2.287 365 G HA2 0.398 4.516 3.960 0.263 0.000 0.235 365 G HA3 0.398 4.516 3.960 0.263 0.000 0.235 365 G C -0.457 173.887 174.900 -0.927 0.000 1.258 365 G CA 0.193 44.939 45.100 -0.591 0.000 0.884 365 G HN 1.178 nan 8.290 nan 0.000 0.518 366 L N 2.357 122.799 121.223 -1.301 0.000 2.472 366 L HA 0.755 5.253 4.340 0.263 0.000 0.260 366 L C -1.471 174.865 176.870 -0.890 0.000 0.963 366 L CA -1.144 53.233 54.840 -0.773 0.000 0.829 366 L CB 1.831 43.677 42.059 -0.355 0.000 1.348 366 L HN 0.624 nan 8.230 nan 0.000 0.408 367 W N 2.401 123.746 121.300 0.074 0.000 3.127 367 W HA 0.335 5.157 4.660 0.269 0.000 0.330 367 W C -0.330 176.212 176.519 0.039 0.000 1.187 367 W CA -0.808 56.572 57.345 0.059 0.000 1.198 367 W CB 2.027 31.521 29.460 0.057 0.000 1.408 367 W HN 0.463 nan 8.180 nan 0.000 0.529 368 S N 1.538 117.394 115.700 0.260 0.000 2.549 368 S HA 0.134 4.761 4.470 0.263 0.000 0.283 368 S C 1.190 175.870 174.600 0.132 0.000 1.320 368 S CA -0.146 58.151 58.200 0.161 0.000 1.058 368 S CB 0.564 63.837 63.200 0.121 0.000 0.882 368 S HN 0.449 nan 8.310 nan 0.000 0.498 369 L N 3.367 124.633 121.223 0.072 0.000 2.056 369 L HA -0.056 4.442 4.340 0.263 0.000 0.207 369 L C 2.305 179.172 176.870 -0.005 0.000 1.078 369 L CA 0.798 55.645 54.840 0.011 0.000 0.749 369 L CB -0.681 41.352 42.059 -0.042 0.000 0.901 369 L HN 0.596 nan 8.230 nan 0.000 0.433 370 E N 0.889 121.094 120.200 0.007 0.000 1.891 370 E HA -0.251 4.256 4.350 0.263 0.000 0.221 370 E C 1.625 178.221 176.600 -0.006 0.000 0.927 370 E CA 1.499 57.899 56.400 -0.001 0.000 0.909 370 E CB -0.837 28.872 29.700 0.014 0.000 0.807 370 E HN 0.308 nan 8.360 nan 0.000 0.591 371 D N 0.066 120.470 120.400 0.007 0.000 2.191 371 D HA -0.188 4.610 4.640 0.263 0.000 0.195 371 D C 1.071 177.360 176.300 -0.018 0.000 1.003 371 D CA 2.452 56.453 54.000 0.002 0.000 0.867 371 D CB -0.222 40.591 40.800 0.022 0.000 0.926 371 D HN 0.330 nan 8.370 nan 0.000 0.450 372 S N -1.927 113.767 115.700 -0.010 0.000 2.044 372 S HA -0.288 4.339 4.470 0.263 0.000 0.248 372 S C 0.732 175.313 174.600 -0.031 0.000 1.146 372 S CA 1.124 59.296 58.200 -0.047 0.000 1.370 372 S CB -1.341 61.780 63.200 -0.132 0.000 1.698 372 S HN 0.280 nan 8.310 nan 0.000 0.578 373 D N -0.439 119.976 120.400 0.025 0.000 2.225 373 D HA -0.084 4.714 4.640 0.263 0.000 0.166 373 D C 0.381 176.702 176.300 0.036 0.000 0.952 373 D CA 1.354 55.410 54.000 0.094 0.000 1.000 373 D CB -0.996 39.986 40.800 0.302 0.000 1.087 373 D HN 0.783 nan 8.370 nan 0.000 0.509 374 I N -0.698 119.847 120.570 -0.042 0.000 2.769 374 I HA -0.049 4.278 4.170 0.263 0.000 0.340 374 I C -0.413 175.651 176.117 -0.089 0.000 1.050 374 I CA -0.126 61.148 61.300 -0.044 0.000 0.776 374 I CB 1.003 38.989 38.000 -0.023 0.000 3.269 374 I HN -0.054 nan 8.210 nan 0.000 0.892 375 V N 1.811 121.653 119.914 -0.121 0.000 6.078 375 V HA -0.282 3.996 4.120 0.263 0.000 0.301 375 V C 1.227 177.192 176.094 -0.215 0.000 0.571 375 V CA 1.702 63.911 62.300 -0.151 0.000 0.625 375 V CB -1.919 29.842 31.823 -0.103 0.000 0.271 375 V HN 0.723 nan 8.190 nan 0.000 0.788 376 K N 0.089 120.287 120.400 -0.336 0.000 2.458 376 K HA 0.169 4.646 4.320 0.263 0.000 0.194 376 K C 1.495 177.772 176.600 -0.539 0.000 1.024 376 K CA 0.602 56.622 56.287 -0.446 0.000 1.108 376 K CB 0.132 32.295 32.500 -0.562 0.000 0.846 376 K HN 0.409 nan 8.250 nan 0.000 0.518 377 K N 1.654 121.824 120.400 -0.383 0.000 2.063 377 K HA 0.008 4.485 4.320 0.263 0.000 0.208 377 K C 0.234 176.670 176.600 -0.274 0.000 1.048 377 K CA 1.161 57.264 56.287 -0.307 0.000 0.928 377 K CB -0.511 31.875 32.500 -0.190 0.000 0.713 377 K HN 0.350 nan 8.250 nan 0.000 0.442 378 A N 2.206 124.896 122.820 -0.216 0.000 2.594 378 A HA 0.102 4.580 4.320 0.263 0.000 0.291 378 A C -0.098 177.371 177.584 -0.193 0.000 1.374 378 A CA 0.466 52.407 52.037 -0.161 0.000 1.025 378 A CB -0.859 18.071 19.000 -0.118 0.000 1.072 378 A HN 0.326 nan 8.150 nan 0.000 0.555 379 I N 2.298 122.755 120.570 -0.188 0.000 2.447 379 I HA 0.251 4.579 4.170 0.263 0.000 0.287 379 I C 0.932 177.007 176.117 -0.071 0.000 1.023 379 I CA -0.231 60.959 61.300 -0.184 0.000 1.083 379 I CB 1.797 39.619 38.000 -0.297 0.000 1.245 379 I HN 0.881 nan 8.210 nan 0.000 0.434 380 E N 3.705 123.896 120.200 -0.016 0.000 2.391 380 E HA 0.146 4.654 4.350 0.263 0.000 0.206 380 E C -0.064 176.573 176.600 0.062 0.000 0.851 380 E CA -0.036 56.374 56.400 0.016 0.000 1.059 380 E CB 0.344 30.052 29.700 0.014 0.000 1.065 380 E HN 0.418 nan 8.360 nan 0.000 0.512 381 N N 2.959 121.728 118.700 0.115 0.000 3.131 381 N HA 0.117 5.014 4.740 0.263 0.000 0.312 381 N C -1.826 173.862 175.510 0.297 0.000 1.433 381 N CA -1.254 51.906 53.050 0.183 0.000 1.141 381 N CB 0.885 39.488 38.487 0.193 0.000 1.431 381 N HN 0.197 nan 8.380 nan 0.000 0.523 382 P HA -0.073 nan 4.420 nan 0.000 0.223 382 P C 0.703 178.186 177.300 0.305 0.000 1.151 382 P CA 0.883 64.151 63.100 0.280 0.000 0.787 382 P CB 0.558 32.351 31.700 0.155 0.000 0.788 383 E N -0.484 119.862 120.200 0.244 0.000 2.331 383 E HA -0.120 4.388 4.350 0.263 0.000 0.199 383 E C 1.388 178.195 176.600 0.346 0.000 1.008 383 E CA 0.746 57.303 56.400 0.262 0.000 0.843 383 E CB -0.640 29.171 29.700 0.186 0.000 0.761 383 E HN 0.160 nan 8.360 nan 0.000 0.507 384 L N -0.760 120.618 121.223 0.259 0.000 2.607 384 L HA 0.237 4.735 4.340 0.263 0.000 0.228 384 L C -0.471 176.200 176.870 -0.332 0.000 1.123 384 L CA 0.506 55.383 54.840 0.061 0.000 0.890 384 L CB -0.056 41.941 42.059 -0.104 0.000 1.103 384 L HN -0.044 nan 8.230 nan 0.000 0.468 385 F N -2.142 117.916 119.950 0.180 0.000 2.631 385 F HA 0.720 5.408 4.527 0.270 0.000 0.328 385 F C -0.122 175.722 175.800 0.074 0.000 1.067 385 F CA -1.175 56.905 58.000 0.132 0.000 0.969 385 F CB 1.676 40.735 39.000 0.099 0.000 1.332 385 F HN -0.525 nan 8.300 nan 0.000 0.490 386 V N 1.394 121.439 119.914 0.219 0.000 2.932 386 V HA 0.451 4.729 4.120 0.263 0.000 0.307 386 V C -0.732 175.356 176.094 -0.009 0.000 1.147 386 V CA -0.998 61.277 62.300 -0.041 0.000 0.951 386 V CB 2.053 33.782 31.823 -0.156 0.000 1.031 386 V HN 0.658 nan 8.190 nan 0.000 0.426 387 M N 4.273 123.804 119.600 -0.114 0.000 2.300 387 M HA 0.605 5.243 4.480 0.263 0.000 0.348 387 M C -0.631 175.619 176.300 -0.083 0.000 1.151 387 M CA -0.525 54.742 55.300 -0.054 0.000 1.046 387 M CB 1.773 34.344 32.600 -0.049 0.000 1.647 387 M HN 0.531 nan 8.290 nan 0.000 0.451 388 K N 3.329 123.722 120.400 -0.012 0.000 2.375 388 K HA 0.624 5.102 4.320 0.263 0.000 0.249 388 K C -2.818 173.824 176.600 0.070 0.000 0.942 388 K CA -1.835 54.453 56.287 0.002 0.000 0.806 388 K CB 1.800 34.296 32.500 -0.007 0.000 1.227 388 K HN 0.311 nan 8.250 nan 0.000 0.430 389 P HA -0.084 nan 4.420 nan 0.000 0.270 389 P C -0.280 177.038 177.300 0.029 0.000 1.223 389 P CA 0.273 63.428 63.100 0.091 0.000 0.785 389 P CB 0.423 32.144 31.700 0.035 0.000 0.923 398 I N 2.183 122.563 120.570 -0.318 0.000 2.382 398 I HA 0.411 4.739 4.170 0.263 0.000 0.286 398 I C -0.818 175.119 176.117 -0.300 0.000 1.002 398 I CA -0.463 60.726 61.300 -0.184 0.000 1.135 398 I CB 0.640 38.594 38.000 -0.076 0.000 1.288 398 I HN 0.411 nan 8.210 nan 0.000 0.448 399 Y N 3.197 123.528 120.300 0.052 0.000 2.675 399 Y HA 0.673 5.377 4.550 0.258 0.000 0.328 399 Y C 1.460 177.400 175.900 0.067 0.000 1.092 399 Y CA 0.103 58.241 58.100 0.063 0.000 1.190 399 Y CB 0.832 39.323 38.460 0.051 0.000 1.350 399 Y HN 0.698 nan 8.280 nan 0.000 0.525 400 G N 0.843 109.815 108.800 0.287 0.000 2.723 400 G HA2 -0.424 3.694 3.960 0.263 0.000 0.356 400 G HA3 -0.424 3.694 3.960 0.263 0.000 0.356 400 G C 0.838 175.815 174.900 0.128 0.000 1.164 400 G CA 1.549 46.760 45.100 0.184 0.000 0.939 400 G HN 0.673 nan 8.290 nan 0.000 0.570 401 D N 0.283 120.742 120.400 0.099 0.000 2.162 401 D HA 0.055 4.853 4.640 0.263 0.000 0.205 401 D C 2.190 178.523 176.300 0.054 0.000 0.964 401 D CA 1.125 55.165 54.000 0.066 0.000 0.847 401 D CB -0.408 40.424 40.800 0.054 0.000 0.988 401 D HN 0.663 nan 8.370 nan 0.000 0.480 402 E N 0.710 120.949 120.200 0.065 0.000 2.085 402 E HA -0.172 4.335 4.350 0.263 0.000 0.194 402 E C 2.253 178.873 176.600 0.033 0.000 0.994 402 E CA 0.521 56.951 56.400 0.049 0.000 0.801 402 E CB -0.093 29.645 29.700 0.064 0.000 0.743 402 E HN 0.140 nan 8.360 nan 0.000 0.453 403 L N 0.882 122.133 121.223 0.047 0.000 2.012 403 L HA -0.219 4.278 4.340 0.263 0.000 0.210 403 L C 2.829 179.704 176.870 0.010 0.000 1.073 403 L CA 1.668 56.522 54.840 0.025 0.000 0.748 403 L CB -0.253 41.840 42.059 0.056 0.000 0.891 403 L HN 0.067 nan 8.230 nan 0.000 0.431 404 R N -0.448 120.067 120.500 0.025 0.000 2.081 404 R HA -0.216 4.281 4.340 0.263 0.000 0.235 404 R C 2.082 178.377 176.300 -0.008 0.000 1.131 404 R CA 1.967 58.071 56.100 0.006 0.000 0.960 404 R CB -0.144 30.169 30.300 0.021 0.000 0.856 404 R HN 0.470 nan 8.270 nan 0.000 0.436 405 E N -0.648 119.552 120.200 0.000 0.000 2.001 405 E HA -0.151 4.357 4.350 0.263 0.000 0.195 405 E C 1.860 178.448 176.600 -0.019 0.000 1.002 405 E CA 2.284 58.680 56.400 -0.006 0.000 0.819 405 E CB -0.244 29.457 29.700 0.002 0.000 0.769 405 E HN 0.274 nan 8.360 nan 0.000 0.454 406 T N 1.411 115.953 114.554 -0.020 0.000 2.684 406 T HA -0.279 4.229 4.350 0.263 0.000 0.259 406 T C 1.785 176.453 174.700 -0.052 0.000 1.086 406 T CA 1.789 63.867 62.100 -0.037 0.000 1.155 406 T CB -0.498 68.346 68.868 -0.040 0.000 0.848 406 T HN 0.103 nan 8.240 nan 0.000 0.464 407 L N 0.828 122.018 121.223 -0.054 0.000 2.179 407 L HA 0.089 4.586 4.340 0.263 0.000 0.208 407 L C 1.827 178.659 176.870 -0.062 0.000 1.096 407 L CA 0.779 55.576 54.840 -0.071 0.000 0.779 407 L CB -0.761 41.244 42.059 -0.089 0.000 0.922 407 L HN 0.385 nan 8.230 nan 0.000 0.443 408 L N -2.616 118.578 121.223 -0.048 0.000 4.626 408 L HA -0.369 4.129 4.340 0.263 0.000 0.454 408 L C 0.538 177.383 176.870 -0.042 0.000 1.053 408 L CA 1.395 56.212 54.840 -0.039 0.000 0.934 408 L CB -1.876 40.164 42.059 -0.031 0.000 1.683 408 L HN 0.298 nan 8.230 nan 0.000 1.098 409 K N -1.194 119.174 120.400 -0.054 0.000 3.235 409 K HA -0.078 4.400 4.320 0.263 0.000 0.273 409 K C 0.240 176.811 176.600 -0.049 0.000 1.183 409 K CA 0.952 57.206 56.287 -0.055 0.000 0.807 409 K CB -1.720 30.752 32.500 -0.045 0.000 1.297 409 K HN 0.567 nan 8.250 nan 0.000 0.508 410 L N 2.252 123.443 121.223 -0.054 0.000 3.049 410 L HA -0.290 4.207 4.340 0.263 0.000 0.302 410 L C 1.152 177.999 176.870 -0.038 0.000 0.961 410 L CA 0.948 55.760 54.840 -0.048 0.000 1.022 410 L CB -0.699 41.327 42.059 -0.055 0.000 1.553 410 L HN 0.447 nan 8.230 nan 0.000 0.439 422 I N -0.291 120.370 120.570 0.151 0.000 2.910 422 I HA 0.544 4.872 4.170 0.263 0.000 0.310 422 I C -0.980 175.202 176.117 0.109 0.000 1.043 422 I CA -1.469 59.899 61.300 0.114 0.000 1.053 422 I CB 1.586 39.645 38.000 0.099 0.000 1.242 422 I HN -0.056 nan 8.210 nan 0.000 0.452 423 L N 4.202 125.532 121.223 0.178 0.000 2.307 423 L HA 0.721 5.219 4.340 0.263 0.000 0.284 423 L C -0.669 176.443 176.870 0.403 0.000 1.023 423 L CA -0.583 54.412 54.840 0.258 0.000 0.810 423 L CB 1.411 43.629 42.059 0.266 0.000 1.231 423 L HN 0.922 nan 8.230 nan 0.000 0.423 424 M N 2.547 122.379 119.600 0.387 0.000 2.618 424 M HA 0.408 5.046 4.480 0.263 0.000 0.281 424 M C -0.970 175.574 176.300 0.406 0.000 1.267 424 M CA -0.871 54.635 55.300 0.345 0.000 0.845 424 M CB 1.971 34.608 32.600 0.062 0.000 1.732 424 M HN 0.500 nan 8.290 nan 0.000 0.461 425 Q N 2.176 122.156 119.800 0.300 0.000 2.263 425 Q HA 0.103 4.600 4.340 0.263 0.000 0.289 425 Q C -0.587 175.415 176.000 0.003 0.000 1.061 425 Q CA 0.336 56.207 55.803 0.113 0.000 0.927 425 Q CB 0.761 29.556 28.738 0.095 0.000 1.154 425 Q HN 0.684 nan 8.270 nan 0.000 0.378 426 R N 4.286 124.732 120.500 -0.090 0.000 2.389 426 R HA 0.279 4.777 4.340 0.263 0.000 0.295 426 R C -0.605 175.456 176.300 -0.397 0.000 1.075 426 R CA -0.195 55.766 56.100 -0.231 0.000 1.005 426 R CB 0.521 30.631 30.300 -0.317 0.000 0.987 426 R HN 0.631 nan 8.270 nan 0.000 0.452 427 I N 4.857 125.195 120.570 -0.388 0.000 2.385 427 I HA 0.220 4.548 4.170 0.263 0.000 0.294 427 I C -0.684 175.146 176.117 -0.479 0.000 0.988 427 I CA -0.501 60.636 61.300 -0.271 0.000 1.265 427 I CB 1.150 39.106 38.000 -0.073 0.000 1.388 427 I HN 0.554 nan 8.210 nan 0.000 0.480 428 F N 7.052 127.030 119.950 0.047 0.000 2.434 428 F HA 0.365 5.046 4.527 0.256 0.000 0.367 428 F C -2.106 173.716 175.800 0.037 0.000 1.093 428 F CA -2.134 55.887 58.000 0.036 0.000 1.085 428 F CB 0.915 39.927 39.000 0.021 0.000 1.322 428 F HN 0.212 nan 8.300 nan 0.000 0.452 429 P HA 0.230 nan 4.420 nan 0.000 0.276 429 P C -0.486 176.880 177.300 0.110 0.000 1.252 429 P CA -0.365 62.807 63.100 0.120 0.000 0.802 429 P CB 1.036 32.796 31.700 0.100 0.000 1.035 430 A N 0.940 123.806 122.820 0.076 0.000 2.445 430 A HA 0.434 4.912 4.320 0.263 0.000 0.242 430 A C 0.454 178.077 177.584 0.066 0.000 1.075 430 A CA 0.397 52.461 52.037 0.046 0.000 0.777 430 A CB -0.524 18.477 19.000 0.002 0.000 1.013 430 A HN 0.558 nan 8.150 nan 0.000 0.493 431 T N 0.280 114.868 114.554 0.056 0.000 2.907 431 T HA 0.653 5.161 4.350 0.263 0.000 0.292 431 T C -0.577 174.151 174.700 0.046 0.000 1.043 431 T CA -0.227 61.917 62.100 0.074 0.000 1.003 431 T CB 1.162 70.092 68.868 0.103 0.000 1.084 431 T HN 0.982 nan 8.240 nan 0.000 0.483 432 S N 2.624 118.350 115.700 0.044 0.000 2.541 432 S HA 0.701 5.328 4.470 0.263 0.000 0.271 432 S C -3.017 171.544 174.600 -0.065 0.000 1.133 432 S CA -1.181 57.008 58.200 -0.018 0.000 0.876 432 S CB 1.884 65.063 63.200 -0.035 0.000 1.105 432 S HN 0.531 nan 8.310 nan 0.000 0.470 433 P HA 0.462 nan 4.420 nan 0.000 0.287 433 P C -1.479 175.648 177.300 -0.289 0.000 1.307 433 P CA -0.153 62.577 63.100 -0.617 0.000 0.777 433 P CB 0.982 32.085 31.700 -0.994 0.000 0.883 434 A N 4.439 127.246 122.820 -0.021 0.000 2.330 434 A HA 0.762 5.240 4.320 0.263 0.000 0.329 434 A C -0.646 177.075 177.584 0.228 0.000 1.135 434 A CA -0.678 51.458 52.037 0.165 0.000 0.817 434 A CB 0.888 19.951 19.000 0.105 0.000 1.269 434 A HN 0.363 nan 8.150 nan 0.000 0.469 435 I N 1.401 122.052 120.570 0.134 0.000 2.354 435 I HA 0.362 4.690 4.170 0.263 0.000 0.292 435 I C -0.907 175.254 176.117 0.072 0.000 0.989 435 I CA -0.178 61.178 61.300 0.093 0.000 1.188 435 I CB 0.746 38.715 38.000 -0.052 0.000 1.342 435 I HN 0.437 nan 8.210 nan 0.000 0.457 436 L N 6.817 128.114 121.223 0.124 0.000 2.325 436 L HA 0.564 5.062 4.340 0.263 0.000 0.281 436 L C -0.383 176.579 176.870 0.152 0.000 1.004 436 L CA -0.679 54.222 54.840 0.103 0.000 0.823 436 L CB 2.021 44.127 42.059 0.079 0.000 1.236 436 L HN 0.211 nan 8.230 nan 0.000 0.415 437 V N 3.822 123.821 119.914 0.141 0.000 2.384 437 V HA 0.613 4.891 4.120 0.263 0.000 0.287 437 V C -0.201 176.058 176.094 0.274 0.000 1.020 437 V CA -0.592 61.823 62.300 0.191 0.000 0.850 437 V CB 1.654 33.531 31.823 0.089 0.000 0.987 437 V HN 0.728 nan 8.190 nan 0.000 0.436 438 R N 3.239 123.897 120.500 0.263 0.000 2.548 438 R HA 0.337 4.835 4.340 0.263 0.000 0.280 438 R C -0.493 175.920 176.300 0.188 0.000 1.061 438 R CA -0.524 55.692 56.100 0.194 0.000 0.915 438 R CB 1.306 31.657 30.300 0.086 0.000 1.210 438 R HN 0.805 nan 8.270 nan 0.000 0.442 439 D N 2.843 123.304 120.400 0.102 0.000 2.702 439 D HA -0.205 4.593 4.640 0.263 0.000 0.233 439 D C 0.738 177.167 176.300 0.215 0.000 1.164 439 D CA 2.431 56.498 54.000 0.112 0.000 0.638 439 D CB -0.889 39.934 40.800 0.039 0.000 1.041 439 D HN 1.022 nan 8.370 nan 0.000 0.422 440 G N -1.098 107.936 108.800 0.391 0.000 2.176 440 G HA2 -0.306 3.811 3.960 0.263 0.000 0.253 440 G HA3 -0.306 3.811 3.960 0.263 0.000 0.253 440 G C 0.262 175.255 174.900 0.155 0.000 0.979 440 G CA 0.217 45.431 45.100 0.190 0.000 0.641 440 G HN 0.598 nan 8.290 nan 0.000 0.530 441 N N 0.006 118.805 118.700 0.165 0.000 2.362 441 N HA 0.707 5.605 4.740 0.263 0.000 0.299 441 N C -0.309 175.320 175.510 0.199 0.000 1.170 441 N CA 0.024 53.145 53.050 0.119 0.000 0.825 441 N CB 1.432 39.930 38.487 0.018 0.000 1.299 441 N HN 0.551 nan 8.380 nan 0.000 0.502 442 W N 0.244 121.545 121.300 0.002 0.000 2.950 442 W HA 0.649 5.466 4.660 0.262 0.000 0.340 442 W C -1.483 175.021 176.519 -0.025 0.000 1.139 442 W CA -0.528 56.809 57.345 -0.013 0.000 1.188 442 W CB 1.191 30.633 29.460 -0.030 0.000 1.426 442 W HN 0.310 nan 8.180 nan 0.000 0.531 443 D N 0.436 120.950 120.400 0.191 0.000 2.596 443 D HA 0.355 5.153 4.640 0.263 0.000 0.262 443 D C -0.737 175.662 176.300 0.166 0.000 1.210 443 D CA -0.174 53.832 54.000 0.011 0.000 0.873 443 D CB 2.576 43.328 40.800 -0.080 0.000 1.408 443 D HN 0.379 nan 8.370 nan 0.000 0.441 444 T N -1.305 113.247 114.554 -0.005 0.000 2.913 444 T HA 0.773 5.280 4.350 0.263 0.000 0.287 444 T C 0.450 175.031 174.700 -0.200 0.000 1.008 444 T CA -0.571 61.403 62.100 -0.210 0.000 1.067 444 T CB 1.496 69.933 68.868 -0.718 0.000 0.996 444 T HN 0.429 nan 8.240 nan 0.000 0.513 445 G N 0.570 109.314 108.800 -0.094 0.000 2.720 445 G HA2 0.484 4.602 3.960 0.263 0.000 0.295 445 G HA3 0.484 4.602 3.960 0.263 0.000 0.295 445 G C -1.533 173.296 174.900 -0.118 0.000 1.437 445 G CA -0.874 44.168 45.100 -0.096 0.000 0.886 445 G HN 0.836 nan 8.290 nan 0.000 0.509 446 H N 0.087 119.052 119.070 -0.175 0.000 2.517 446 H HA 0.528 5.241 4.556 0.261 0.000 0.317 446 H C 0.230 175.504 175.328 -0.090 0.000 1.080 446 H CA -0.182 55.744 56.048 -0.204 0.000 1.301 446 H CB 1.874 31.351 29.762 -0.476 0.000 1.425 446 H HN 0.548 nan 8.280 nan 0.000 0.471 447 V N 1.935 121.891 119.914 0.070 0.000 3.126 447 V HA 0.651 4.929 4.120 0.263 0.000 0.314 447 V C 0.112 176.263 176.094 0.095 0.000 1.138 447 V CA -1.138 61.209 62.300 0.078 0.000 1.034 447 V CB 2.343 34.204 31.823 0.063 0.000 1.075 447 V HN 0.703 nan 8.190 nan 0.000 0.442 448 I N -0.421 120.208 120.570 0.098 0.000 2.797 448 I HA 0.913 5.240 4.170 0.263 0.000 0.307 448 I C -0.333 175.853 176.117 0.116 0.000 1.033 448 I CA -0.459 60.905 61.300 0.106 0.000 1.071 448 I CB 2.264 40.328 38.000 0.106 0.000 1.255 448 I HN 0.636 nan 8.210 nan 0.000 0.445 449 S N 2.154 117.942 115.700 0.147 0.000 2.548 449 S HA 0.449 5.076 4.470 0.263 0.000 0.286 449 S C -1.079 173.653 174.600 0.220 0.000 1.098 449 S CA -0.662 57.645 58.200 0.178 0.000 0.930 449 S CB 1.968 65.292 63.200 0.207 0.000 1.070 449 S HN 0.771 nan 8.310 nan 0.000 0.480 450 E N 1.307 121.634 120.200 0.212 0.000 2.244 450 E HA 0.598 5.106 4.350 0.263 0.000 0.260 450 E C -1.319 175.413 176.600 0.219 0.000 0.884 450 E CA -0.838 55.690 56.400 0.213 0.000 0.777 450 E CB 1.230 31.023 29.700 0.156 0.000 1.197 450 E HN 0.700 nan 8.360 nan 0.000 0.416 451 A N 3.549 126.526 122.820 0.261 0.000 2.252 451 A HA 0.612 5.089 4.320 0.263 0.000 0.309 451 A C 0.233 177.896 177.584 0.131 0.000 1.285 451 A CA -0.104 52.064 52.037 0.219 0.000 0.900 451 A CB 0.956 20.070 19.000 0.189 0.000 1.157 451 A HN 0.588 nan 8.150 nan 0.000 0.536 452 G N 2.464 111.291 108.800 0.045 0.000 2.320 452 G HA2 0.515 4.633 3.960 0.263 0.000 0.300 452 G HA3 0.515 4.633 3.960 0.263 0.000 0.300 452 G C -0.292 174.473 174.900 -0.225 0.000 1.126 452 G CA -0.338 44.668 45.100 -0.158 0.000 0.896 452 G HN 0.562 nan 8.290 nan 0.000 0.436 453 I N 3.267 123.716 120.570 -0.200 0.000 2.328 453 I HA 0.289 4.617 4.170 0.263 0.000 0.287 453 I C -0.338 175.692 176.117 -0.145 0.000 1.012 453 I CA -1.127 60.102 61.300 -0.118 0.000 1.195 453 I CB 0.615 38.588 38.000 -0.044 0.000 1.350 453 I HN 0.223 nan 8.210 nan 0.000 0.464 454 F N 3.865 123.867 119.950 0.086 0.000 2.459 454 F HA 0.515 5.210 4.527 0.281 0.000 0.346 454 F C 1.269 177.113 175.800 0.073 0.000 1.128 454 F CA 0.131 58.171 58.000 0.067 0.000 1.268 454 F CB 0.889 39.932 39.000 0.073 0.000 1.161 454 F HN 0.491 nan 8.300 nan 0.000 0.583 455 G N 0.307 109.275 108.800 0.279 0.000 2.591 455 G HA2 0.613 4.731 3.960 0.263 0.000 0.306 455 G HA3 0.613 4.731 3.960 0.263 0.000 0.306 455 G C -1.296 173.732 174.900 0.214 0.000 1.334 455 G CA -0.817 44.410 45.100 0.213 0.000 0.981 455 G HN 0.701 nan 8.290 nan 0.000 0.491 456 T N -1.474 113.197 114.554 0.194 0.000 2.887 456 T HA 0.718 5.226 4.350 0.263 0.000 0.288 456 T C -1.353 173.503 174.700 0.261 0.000 1.021 456 T CA -0.872 61.340 62.100 0.187 0.000 1.000 456 T CB 2.094 71.022 68.868 0.101 0.000 1.034 456 T HN 0.677 nan 8.240 nan 0.000 0.467 457 Y N 1.876 122.235 120.300 0.099 0.000 2.479 457 Y HA 0.666 5.375 4.550 0.264 0.000 0.338 457 Y C -2.162 173.793 175.900 0.092 0.000 1.055 457 Y CA -1.347 56.819 58.100 0.110 0.000 1.023 457 Y CB 1.856 40.414 38.460 0.164 0.000 1.287 457 Y HN 0.950 nan 8.280 nan 0.000 0.447 458 L N 6.966 128.016 121.223 -0.287 0.000 2.526 458 L HA 0.710 5.207 4.340 0.263 0.000 0.263 458 L C -1.817 174.875 176.870 -0.297 0.000 0.943 458 L CA -0.365 54.370 54.840 -0.174 0.000 0.859 458 L CB 1.823 43.847 42.059 -0.060 0.000 1.313 458 L HN 0.794 nan 8.230 nan 0.000 0.406 459 R N 2.255 122.653 120.500 -0.169 0.000 2.739 459 R HA 0.702 5.199 4.340 0.263 0.000 0.271 459 R C -1.715 174.571 176.300 -0.023 0.000 1.010 459 R CA -0.909 55.116 56.100 -0.125 0.000 0.897 459 R CB 1.696 31.919 30.300 -0.128 0.000 1.236 459 R HN 0.556 nan 8.270 nan 0.000 0.466 460 N N 1.288 119.980 118.700 -0.013 0.000 2.519 460 N HA 0.267 5.165 4.740 0.263 0.000 0.286 460 N C -1.093 174.423 175.510 0.011 0.000 1.079 460 N CA -0.292 52.761 53.050 0.005 0.000 0.878 460 N CB 1.214 39.699 38.487 -0.004 0.000 1.375 460 N HN 0.871 nan 8.380 nan 0.000 0.514 461 K N 1.248 121.663 120.400 0.025 0.000 1.779 461 K HA -0.254 4.224 4.320 0.263 0.000 0.128 461 K C -0.361 176.263 176.600 0.040 0.000 1.288 461 K CA 2.025 58.332 56.287 0.033 0.000 0.398 461 K CB -0.937 31.576 32.500 0.020 0.000 0.609 461 K HN 0.474 nan 8.250 nan 0.000 0.874 462 D N 1.966 122.386 120.400 0.032 0.000 2.319 462 D HA 0.082 4.880 4.640 0.263 0.000 0.230 462 D C -0.544 175.768 176.300 0.021 0.000 1.094 462 D CA 0.641 54.662 54.000 0.035 0.000 0.856 462 D CB 0.025 40.846 40.800 0.034 0.000 0.915 462 D HN 0.139 nan 8.370 nan 0.000 0.517 463 K N 0.913 121.317 120.400 0.006 0.000 2.240 463 K HA 0.281 4.758 4.320 0.263 0.000 0.271 463 K C -0.287 176.290 176.600 -0.037 0.000 1.018 463 K CA -0.695 55.587 56.287 -0.009 0.000 0.874 463 K CB 1.935 34.429 32.500 -0.010 0.000 1.098 463 K HN -0.151 nan 8.250 nan 0.000 0.458 464 I N 5.275 125.816 120.570 -0.048 0.000 2.322 464 I HA 0.037 4.365 4.170 0.263 0.000 0.292 464 I C 1.231 177.291 176.117 -0.095 0.000 1.060 464 I CA -0.048 61.184 61.300 -0.113 0.000 1.309 464 I CB 0.349 38.301 38.000 -0.081 0.000 1.415 464 I HN 0.680 nan 8.210 nan 0.000 0.492 465 I N 6.074 126.571 120.570 -0.122 0.000 2.628 465 I HA 0.178 4.506 4.170 0.263 0.000 0.255 465 I C 0.889 176.965 176.117 -0.068 0.000 1.119 465 I CA 1.113 62.370 61.300 -0.072 0.000 1.448 465 I CB 0.322 38.292 38.000 -0.051 0.000 1.133 465 I HN 0.345 nan 8.210 nan 0.000 0.438 466 I N 0.963 121.465 120.570 -0.113 0.000 2.569 466 I HA 0.288 4.615 4.170 0.263 0.000 0.290 466 I C -0.738 175.326 176.117 -0.087 0.000 1.088 466 I CA -0.539 60.726 61.300 -0.058 0.000 1.047 466 I CB 2.322 40.311 38.000 -0.018 0.000 1.237 466 I HN -0.028 nan 8.210 nan 0.000 0.421 467 N N 5.285 123.995 118.700 0.016 0.000 2.701 467 N HA 0.356 5.254 4.740 0.263 0.000 0.258 467 N C -1.870 173.718 175.510 0.130 0.000 1.262 467 N CA -0.462 52.669 53.050 0.135 0.000 0.780 467 N CB 1.058 39.642 38.487 0.162 0.000 1.380 467 N HN 0.681 nan 8.380 nan 0.000 0.548 468 N N 0.577 119.363 118.700 0.143 0.000 2.225 468 N HA 0.126 5.023 4.740 0.263 0.000 0.298 468 N C -1.210 174.376 175.510 0.126 0.000 1.076 468 N CA -0.721 52.397 53.050 0.113 0.000 0.792 468 N CB 2.219 40.764 38.487 0.097 0.000 1.498 468 N HN 0.337 nan 8.380 nan 0.000 0.474 469 E N 1.215 121.476 120.200 0.103 0.000 2.351 469 E HA 0.047 4.555 4.350 0.263 0.000 0.266 469 E C -0.885 175.797 176.600 0.136 0.000 1.031 469 E CA 0.490 56.954 56.400 0.107 0.000 0.911 469 E CB 0.503 30.240 29.700 0.062 0.000 0.986 469 E HN 0.454 nan 8.360 nan 0.000 0.446 470 S N 3.549 119.361 115.700 0.187 0.000 2.422 470 S HA 0.450 5.078 4.470 0.263 0.000 0.226 470 S C 0.159 174.910 174.600 0.252 0.000 1.242 470 S CA -0.009 58.301 58.200 0.183 0.000 1.231 470 S CB 0.478 63.767 63.200 0.148 0.000 1.067 470 S HN 0.926 nan 8.310 nan 0.000 0.462 471 G N 1.706 110.680 108.800 0.290 0.000 2.681 471 G HA2 -0.110 4.008 3.960 0.263 0.000 0.220 471 G HA3 -0.110 4.008 3.960 0.263 0.000 0.220 471 G C -0.942 174.301 174.900 0.572 0.000 1.353 471 G CA 0.010 45.329 45.100 0.365 0.000 0.872 471 G HN 1.043 nan 8.290 nan 0.000 0.557 472 Y N -3.185 117.395 120.300 0.467 0.000 2.689 472 Y HA 0.800 5.514 4.550 0.273 0.000 0.333 472 Y C -0.441 175.680 175.900 0.369 0.000 1.208 472 Y CA -0.768 57.530 58.100 0.329 0.000 1.055 472 Y CB 0.770 39.422 38.460 0.320 0.000 1.304 472 Y HN 1.603 nan 8.280 nan 0.000 0.455 473 M N 0.621 120.440 119.600 0.365 0.000 2.704 473 M HA 0.918 5.556 4.480 0.263 0.000 0.284 473 M C -2.173 174.350 176.300 0.372 0.000 1.275 473 M CA -1.195 54.305 55.300 0.332 0.000 0.811 473 M CB 1.958 34.766 32.600 0.346 0.000 1.741 473 M HN 0.438 nan 8.290 nan 0.000 0.458 474 V N 0.542 120.635 119.914 0.299 0.000 2.760 474 V HA 0.687 4.965 4.120 0.263 0.000 0.309 474 V C -1.070 175.151 176.094 0.212 0.000 1.077 474 V CA -0.602 61.849 62.300 0.251 0.000 0.910 474 V CB 1.993 33.955 31.823 0.233 0.000 1.008 474 V HN 0.901 nan 8.190 nan 0.000 0.424 475 R N 1.988 122.618 120.500 0.217 0.000 2.338 475 R HA 0.720 5.218 4.340 0.263 0.000 0.317 475 R C -0.780 175.581 176.300 0.102 0.000 0.968 475 R CA -0.092 56.115 56.100 0.177 0.000 0.849 475 R CB 1.624 32.109 30.300 0.309 0.000 1.128 475 R HN 0.782 nan 8.270 nan 0.000 0.448 476 T N 4.090 118.655 114.554 0.018 0.000 2.841 476 T HA 0.453 4.960 4.350 0.263 0.000 0.283 476 T C -1.071 173.618 174.700 -0.018 0.000 1.000 476 T CA -0.667 61.453 62.100 0.033 0.000 0.977 476 T CB 1.303 70.203 68.868 0.054 0.000 0.979 476 T HN 0.478 nan 8.240 nan 0.000 0.446 477 K N 2.242 122.655 120.400 0.022 0.000 2.464 477 K HA 0.510 4.987 4.320 0.263 0.000 0.253 477 K C -0.576 176.053 176.600 0.048 0.000 0.933 477 K CA -0.809 55.488 56.287 0.016 0.000 0.801 477 K CB 2.352 34.870 32.500 0.030 0.000 1.271 477 K HN 0.494 nan 8.250 nan 0.000 0.430 478 I N 1.720 122.319 120.570 0.048 0.000 2.815 478 I HA -0.182 4.146 4.170 0.263 0.000 0.291 478 I C 1.896 178.080 176.117 0.112 0.000 1.209 478 I CA 0.480 61.825 61.300 0.074 0.000 1.431 478 I CB 0.991 39.034 38.000 0.073 0.000 1.351 478 I HN 0.806 nan 8.210 nan 0.000 0.585 479 S N 4.571 120.369 115.700 0.163 0.000 2.400 479 S HA -0.319 4.309 4.470 0.263 0.000 0.234 479 S C 1.649 176.343 174.600 0.155 0.000 1.049 479 S CA 2.345 60.666 58.200 0.202 0.000 1.039 479 S CB -0.227 63.191 63.200 0.362 0.000 0.856 479 S HN 1.241 nan 8.310 nan 0.000 0.465 480 S N -2.055 113.735 115.700 0.149 0.000 1.895 480 S HA -0.186 4.442 4.470 0.263 0.000 0.245 480 S C 1.089 175.727 174.600 0.063 0.000 1.057 480 S CA 1.309 59.562 58.200 0.087 0.000 1.369 480 S CB -2.576 60.646 63.200 0.037 0.000 1.690 480 S HN 0.607 nan 8.310 nan 0.000 0.555 481 S N 0.930 116.683 115.700 0.088 0.000 2.671 481 S HA 0.504 5.132 4.470 0.263 0.000 0.220 481 S C -0.063 174.350 174.600 -0.311 0.000 0.951 481 S CA 0.261 58.392 58.200 -0.116 0.000 0.932 481 S CB -0.263 62.818 63.200 -0.198 0.000 0.777 481 S HN 0.716 nan 8.310 nan 0.000 0.508 482 Y N -0.117 120.206 120.300 0.039 0.000 2.974 482 Y HA 0.327 5.034 4.550 0.261 0.000 0.310 482 Y C 1.161 177.086 175.900 0.042 0.000 1.526 482 Y CA -1.267 56.863 58.100 0.050 0.000 1.087 482 Y CB 0.221 38.736 38.460 0.092 0.000 1.404 482 Y HN -0.176 nan 8.280 nan 0.000 0.491 483 E N 0.237 120.582 120.200 0.242 0.000 2.396 483 E HA -0.097 4.410 4.350 0.263 0.000 0.200 483 E C 1.096 177.760 176.600 0.106 0.000 1.023 483 E CA 1.028 57.507 56.400 0.131 0.000 0.857 483 E CB -0.083 29.679 29.700 0.103 0.000 0.775 483 E HN 0.757 nan 8.360 nan 0.000 0.525 484 G N -0.098 108.778 108.800 0.127 0.000 2.964 484 G HA2 0.422 4.539 3.960 0.263 0.000 0.191 484 G HA3 0.422 4.539 3.960 0.263 0.000 0.191 484 G C 0.638 175.583 174.900 0.076 0.000 1.978 484 G CA 0.284 45.439 45.100 0.091 0.000 0.861 484 G HN 0.452 nan 8.290 nan 0.000 0.584 485 G N -2.158 106.688 108.800 0.076 0.000 2.254 485 G HA2 0.188 4.306 3.960 0.263 0.000 0.193 485 G HA3 0.188 4.306 3.960 0.263 0.000 0.193 485 G C -1.271 173.662 174.900 0.055 0.000 1.233 485 G CA 0.191 45.326 45.100 0.058 0.000 1.290 485 G HN 1.381 nan 8.290 nan 0.000 0.517 486 V N 2.102 122.046 119.914 0.051 0.000 2.462 486 V HA 0.630 4.908 4.120 0.263 0.000 0.288 486 V C 0.028 176.157 176.094 0.057 0.000 1.020 486 V CA 0.293 62.628 62.300 0.058 0.000 0.857 486 V CB 1.127 32.986 31.823 0.061 0.000 1.013 486 V HN 1.801 nan 8.190 nan 0.000 0.431 487 L N 4.262 125.522 121.223 0.061 0.000 4.778 487 L HA 0.288 4.786 4.340 0.263 0.000 0.495 487 L C -1.790 175.116 176.870 0.060 0.000 0.940 487 L CA -0.449 54.425 54.840 0.057 0.000 1.887 487 L CB -2.113 39.974 42.059 0.048 0.000 1.554 487 L HN 0.570 nan 8.230 nan 0.000 0.553 488 P HA 0.656 nan 4.420 nan 0.000 0.343 488 P C 0.952 178.310 177.300 0.097 0.000 1.358 488 P CA 0.900 64.049 63.100 0.081 0.000 0.802 488 P CB 0.565 32.322 31.700 0.095 0.000 1.886 489 G N -2.904 105.970 108.800 0.123 0.000 2.945 489 G HA2 0.314 4.431 3.960 0.263 0.000 0.225 489 G HA3 0.314 4.431 3.960 0.263 0.000 0.225 489 G C -0.183 174.908 174.900 0.318 0.000 1.046 489 G CA 0.184 45.381 45.100 0.162 0.000 0.842 489 G HN 0.665 nan 8.290 nan 0.000 0.543 490 F N -0.366 119.627 119.950 0.072 0.000 2.266 490 F HA 0.066 4.748 4.527 0.257 0.000 0.509 490 F C 0.854 176.718 175.800 0.106 0.000 1.260 490 F CA -0.159 57.896 58.000 0.092 0.000 1.629 490 F CB -1.516 37.550 39.000 0.110 0.000 2.552 490 F HN 1.162 nan 8.300 nan 0.000 0.726 491 G N 1.692 110.285 108.800 -0.346 0.000 2.596 491 G HA2 0.017 4.135 3.960 0.263 0.000 0.421 491 G HA3 0.017 4.135 3.960 0.263 0.000 0.421 491 G C 0.325 174.933 174.900 -0.487 0.000 1.364 491 G CA 1.817 46.700 45.100 -0.362 0.000 0.954 491 G HN 2.148 nan 8.290 nan 0.000 0.524 492 V N -2.491 117.190 119.914 -0.387 0.000 3.001 492 V HA 0.839 5.117 4.120 0.263 0.000 0.314 492 V C 0.680 176.638 176.094 -0.226 0.000 1.099 492 V CA -0.336 61.803 62.300 -0.268 0.000 0.989 492 V CB 1.321 33.089 31.823 -0.091 0.000 1.040 492 V HN 1.819 nan 8.190 nan 0.000 0.434 493 V N -0.280 119.550 119.914 -0.141 0.000 2.904 493 V HA 0.861 5.139 4.120 0.263 0.000 0.305 493 V C -0.355 175.717 176.094 -0.037 0.000 1.067 493 V CA 0.113 62.360 62.300 -0.088 0.000 1.044 493 V CB 1.273 32.987 31.823 -0.182 0.000 1.050 493 V HN 1.174 nan 8.190 nan 0.000 0.475 494 D N -0.273 120.133 120.400 0.010 0.000 2.692 494 D HA 0.631 5.428 4.640 0.263 0.000 0.303 494 D C -0.270 176.104 176.300 0.123 0.000 1.278 494 D CA 0.473 54.532 54.000 0.099 0.000 0.852 494 D CB 2.333 43.222 40.800 0.149 0.000 1.375 494 D HN 1.026 nan 8.370 nan 0.000 0.453 495 T N -2.695 112.010 114.554 0.252 0.000 2.572 495 T HA 0.801 5.309 4.350 0.263 0.000 0.244 495 T C -0.089 174.683 174.700 0.120 0.000 0.860 495 T CA -0.042 62.223 62.100 0.275 0.000 1.125 495 T CB 0.440 69.507 68.868 0.332 0.000 1.491 495 T HN 0.604 nan 8.240 nan 0.000 0.532 496 V N -1.880 117.980 119.914 -0.089 0.000 3.160 496 V HA 0.791 5.069 4.120 0.263 0.000 0.310 496 V C -1.801 174.204 176.094 -0.147 0.000 1.181 496 V CA -1.360 60.838 62.300 -0.171 0.000 1.047 496 V CB 1.614 33.131 31.823 -0.511 0.000 1.068 496 V HN 1.015 nan 8.190 nan 0.000 0.441 497 Y N 2.000 122.187 120.300 -0.188 0.000 2.376 497 Y HA 0.682 5.387 4.550 0.259 0.000 0.326 497 Y C -0.325 175.471 175.900 -0.174 0.000 0.970 497 Y CA -0.854 57.138 58.100 -0.179 0.000 1.248 497 Y CB 1.312 39.690 38.460 -0.136 0.000 1.117 497 Y HN 0.785 nan 8.280 nan 0.000 0.476 498 L N 6.760 127.712 121.223 -0.451 0.000 2.455 498 L HA 0.211 4.709 4.340 0.263 0.000 0.272 498 L C 0.647 177.396 176.870 -0.202 0.000 1.174 498 L CA 0.565 55.227 54.840 -0.297 0.000 0.869 498 L CB 0.158 42.014 42.059 -0.337 0.000 1.130 498 L HN 0.958 nan 8.230 nan 0.000 0.474 499 T N 0.000 114.518 114.554 -0.059 0.000 3.816 499 T HA 0.000 4.508 4.350 0.263 0.000 0.228 499 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 499 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658