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 1szq_1_B DATA FIRST_RESID 11 DATA SEQUENCE EFDREIVDIV DYVXNYEISS KVAYDTAHYC LLDTLGCGLE ALEYPACKKL DATA SEQUENCE LGPIVPGTVV PNGVRVPGTQ FQLDPVQAAF NIGAXIRWLD FNDTWLAAEW DATA SEQUENCE GHPSDNLGGI LATADWLSRN AVASGKAPLT XKQVLTAXIK AHEIQGCIAL DATA SEQUENCE ENSFNRVGLD HVLLVKVAST AVVAEXLGLT REEILNAVSL AWVDGQSLRT DATA SEQUENCE YRHAPNTGTR KSWAAGDATS RAVRLALXAK TGEXGYPSAL TAPVWGFYDV DATA SEQUENCE SFKGESFRFQ RPYGSYVXEN VLFKISFPAE FHSQTAVEAA XTLYEQXQAA DATA SEQUENCE GKTAADIEKV TIRTHEACIR IIDKKGPLNN PADRDHCIQY XVAIPLLFGR DATA SEQUENCE LTAADYEDNV AQDKRIDALR EKINCFEDPA FTADYHDPEK RAIANAITLE DATA SEQUENCE FTDGTRFEEV VVEYPIGHAR RRQDGIPKLV DKFKINLARQ FPTRQQQRIL DATA SEQUENCE EVSLDRARLE QXPVNEYLDL YVI 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.563 176.600 -0.061 0.000 1.382 11 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 11 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 12 F N 3.291 123.260 119.950 0.032 0.000 2.572 12 F HA 0.075 4.603 4.527 0.002 0.000 0.370 12 F C 1.037 176.859 175.800 0.036 0.000 1.103 12 F CA 0.222 58.245 58.000 0.038 0.000 1.286 12 F CB 0.360 39.386 39.000 0.044 0.000 1.105 12 F HN -0.080 nan 8.300 nan 0.000 0.583 13 D N 2.731 123.249 120.400 0.197 0.000 2.515 13 D HA -0.105 4.537 4.640 0.003 0.000 0.232 13 D C 1.454 177.833 176.300 0.132 0.000 1.157 13 D CA 0.247 54.319 54.000 0.120 0.000 0.871 13 D CB 0.399 41.231 40.800 0.053 0.000 1.200 13 D HN 0.578 nan 8.370 nan 0.000 0.466 14 R N 1.572 122.130 120.500 0.097 0.000 2.091 14 R HA -0.166 4.176 4.340 0.003 0.000 0.238 14 R C 1.779 178.118 176.300 0.065 0.000 1.136 14 R CA 1.274 57.417 56.100 0.072 0.000 0.959 14 R CB 0.094 30.415 30.300 0.036 0.000 0.856 14 R HN 0.504 nan 8.270 nan 0.000 0.437 15 E N 0.591 120.843 120.200 0.086 0.000 2.130 15 E HA -0.236 4.115 4.350 0.003 0.000 0.196 15 E C 2.078 178.781 176.600 0.171 0.000 0.998 15 E CA 1.388 57.866 56.400 0.130 0.000 0.806 15 E CB -0.542 29.329 29.700 0.285 0.000 0.738 15 E HN 0.497 nan 8.360 nan 0.000 0.459 16 I N 1.167 121.821 120.570 0.140 0.000 2.233 16 I HA -0.199 3.973 4.170 0.003 0.000 0.243 16 I C 2.585 178.775 176.117 0.122 0.000 1.093 16 I CA 0.695 62.096 61.300 0.169 0.000 1.380 16 I CB -0.197 37.918 38.000 0.192 0.000 1.067 16 I HN -0.083 nan 8.210 nan 0.000 0.413 17 V N 0.787 120.767 119.914 0.110 0.000 2.407 17 V HA -0.291 3.831 4.120 0.003 0.000 0.248 17 V C 2.042 178.196 176.094 0.100 0.000 1.055 17 V CA 1.875 64.222 62.300 0.078 0.000 1.049 17 V CB -0.728 31.151 31.823 0.093 0.000 0.662 17 V HN 0.403 nan 8.190 nan 0.000 0.455 18 D N 0.131 120.605 120.400 0.124 0.000 2.117 18 D HA -0.126 4.516 4.640 0.003 0.000 0.197 18 D C 2.094 178.562 176.300 0.280 0.000 0.987 18 D CA 1.377 55.486 54.000 0.182 0.000 0.829 18 D CB -0.165 40.708 40.800 0.122 0.000 0.961 18 D HN 0.406 nan 8.370 nan 0.000 0.460 19 I N 0.455 121.161 120.570 0.227 0.000 2.179 19 I HA -0.229 3.943 4.170 0.003 0.000 0.242 19 I C 2.449 178.623 176.117 0.094 0.000 1.088 19 I CA 0.655 61.999 61.300 0.072 0.000 1.357 19 I CB -0.220 37.826 38.000 0.075 0.000 1.051 19 I HN -0.107 nan 8.210 nan 0.000 0.409 20 V N 0.729 120.686 119.914 0.072 0.000 2.295 20 V HA -0.287 3.835 4.120 0.003 0.000 0.246 20 V C 2.110 178.232 176.094 0.047 0.000 1.049 20 V CA 1.989 64.305 62.300 0.027 0.000 1.024 20 V CB -0.677 31.127 31.823 -0.032 0.000 0.648 20 V HN 0.391 nan 8.190 nan 0.000 0.447 21 D N -1.030 119.421 120.400 0.085 0.000 2.117 21 D HA -0.204 4.438 4.640 0.003 0.000 0.197 21 D C 1.921 178.305 176.300 0.140 0.000 0.987 21 D CA 1.638 55.697 54.000 0.098 0.000 0.829 21 D CB -0.287 40.581 40.800 0.112 0.000 0.961 21 D HN 0.590 nan 8.370 nan 0.000 0.460 22 Y N 2.133 122.477 120.300 0.073 0.000 2.089 22 Y HA -0.148 4.403 4.550 0.003 0.000 0.282 22 Y C 1.112 177.049 175.900 0.062 0.000 1.139 22 Y CA 0.830 58.981 58.100 0.085 0.000 1.123 22 Y CB -0.591 37.881 38.460 0.020 0.000 0.980 22 Y HN -0.278 nan 8.280 nan 0.000 0.493 26 Y N 4.012 124.258 120.300 -0.090 0.000 2.632 26 Y HA 0.059 4.610 4.550 0.003 0.000 0.329 26 Y C 0.368 176.227 175.900 -0.069 0.000 1.174 26 Y CA 0.781 58.848 58.100 -0.055 0.000 1.469 26 Y CB 0.406 38.824 38.460 -0.070 0.000 1.242 26 Y HN -0.109 nan 8.280 nan 0.000 0.540 27 E N 7.362 127.188 120.200 -0.622 0.000 2.134 27 E HA 0.254 4.606 4.350 0.003 0.000 0.278 27 E C -0.715 175.587 176.600 -0.496 0.000 0.959 27 E CA -0.585 55.580 56.400 -0.392 0.000 0.783 27 E CB 0.979 30.530 29.700 -0.248 0.000 1.095 27 E HN 0.643 nan 8.360 nan 0.000 0.399 28 I N 2.745 123.268 120.570 -0.077 0.000 2.416 28 I HA -0.000 4.171 4.170 0.003 0.000 0.288 28 I C 0.447 176.658 176.117 0.156 0.000 1.051 28 I CA 0.163 61.550 61.300 0.143 0.000 1.375 28 I CB 0.695 38.844 38.000 0.248 0.000 1.407 28 I HN 0.361 nan 8.210 nan 0.000 0.516 29 S N 3.092 118.864 115.700 0.120 0.000 2.235 29 S HA 0.382 4.854 4.470 0.003 0.000 0.152 29 S C -0.356 174.319 174.600 0.126 0.000 1.649 29 S CA -0.635 57.623 58.200 0.098 0.000 1.277 29 S CB 0.767 63.978 63.200 0.018 0.000 1.299 29 S HN 0.548 nan 8.310 nan 0.000 0.388 30 S N 1.649 117.463 115.700 0.190 0.000 2.776 30 S HA 0.379 4.851 4.470 0.003 0.000 0.284 30 S C 0.629 175.338 174.600 0.181 0.000 1.160 30 S CA -0.700 57.591 58.200 0.151 0.000 1.051 30 S CB 1.419 64.696 63.200 0.128 0.000 1.037 30 S HN 0.620 nan 8.310 nan 0.000 0.485 31 K N 3.427 123.904 120.400 0.127 0.000 2.063 31 K HA -0.081 4.240 4.320 0.003 0.000 0.208 31 K C 1.460 178.130 176.600 0.116 0.000 1.048 31 K CA 2.119 58.475 56.287 0.115 0.000 0.928 31 K CB -0.276 32.263 32.500 0.065 0.000 0.713 31 K HN 0.579 nan 8.250 nan 0.000 0.442 32 V N 1.334 121.305 119.914 0.095 0.000 2.343 32 V HA -0.267 3.855 4.120 0.003 0.000 0.247 32 V C 2.488 178.620 176.094 0.062 0.000 1.051 32 V CA 1.950 64.301 62.300 0.085 0.000 1.036 32 V CB -0.779 31.088 31.823 0.074 0.000 0.654 32 V HN 0.518 nan 8.190 nan 0.000 0.451 33 A N -0.970 121.873 122.820 0.037 0.000 1.883 33 A HA -0.253 4.069 4.320 0.003 0.000 0.217 33 A C 2.071 179.571 177.584 -0.140 0.000 1.186 33 A CA 2.074 54.070 52.037 -0.069 0.000 0.624 33 A CB -0.818 18.120 19.000 -0.102 0.000 0.822 33 A HN 0.568 nan 8.150 nan 0.000 0.444 34 Y N 0.316 120.606 120.300 -0.015 0.000 2.439 34 Y HA -0.107 4.444 4.550 0.003 0.000 0.292 34 Y C 2.106 177.972 175.900 -0.057 0.000 1.130 34 Y CA 1.245 59.318 58.100 -0.045 0.000 1.254 34 Y CB -0.012 38.412 38.460 -0.060 0.000 1.000 34 Y HN 0.340 nan 8.280 nan 0.000 0.554 35 D N -1.072 119.378 120.400 0.085 0.000 2.120 35 D HA -0.111 4.530 4.640 0.003 0.000 0.202 35 D C 2.075 178.374 176.300 -0.003 0.000 0.972 35 D CA 1.840 55.838 54.000 -0.003 0.000 0.837 35 D CB -0.468 40.361 40.800 0.048 0.000 0.989 35 D HN 0.239 nan 8.370 nan 0.000 0.469 36 T N 1.171 115.803 114.554 0.130 0.000 2.746 36 T HA -0.113 4.239 4.350 0.003 0.000 0.267 36 T C 2.081 176.884 174.700 0.171 0.000 1.039 36 T CA 1.489 63.745 62.100 0.259 0.000 1.142 36 T CB -0.324 68.645 68.868 0.169 0.000 0.866 36 T HN 0.163 nan 8.240 nan 0.000 0.444 37 A N 1.462 124.286 122.820 0.007 0.000 1.908 37 A HA -0.231 4.091 4.320 0.003 0.000 0.218 37 A C 2.126 179.718 177.584 0.014 0.000 1.181 37 A CA 2.007 54.006 52.037 -0.064 0.000 0.627 37 A CB -1.127 17.764 19.000 -0.181 0.000 0.818 37 A HN 0.763 nan 8.150 nan 0.000 0.445 38 H N -2.133 116.863 119.070 -0.123 0.000 2.289 38 H HA -0.236 4.322 4.556 0.003 0.000 0.296 38 H C 1.983 177.204 175.328 -0.177 0.000 1.091 38 H CA 2.329 58.256 56.048 -0.201 0.000 1.274 38 H CB -0.187 29.370 29.762 -0.341 0.000 1.364 38 H HN 0.541 nan 8.280 nan 0.000 0.490 39 Y N 0.232 120.398 120.300 -0.223 0.000 2.224 39 Y HA -0.221 4.331 4.550 0.003 0.000 0.289 39 Y C 3.322 179.052 175.900 -0.284 0.000 1.146 39 Y CA 1.016 58.888 58.100 -0.380 0.000 1.182 39 Y CB -1.136 37.137 38.460 -0.311 0.000 0.983 39 Y HN 0.368 nan 8.280 nan 0.000 0.524 40 C N -0.184 119.219 119.300 0.171 0.000 2.429 40 C HA -0.152 4.309 4.460 0.003 0.000 0.277 40 C C 2.807 177.863 174.990 0.110 0.000 1.262 40 C CA 0.863 60.056 59.018 0.293 0.000 1.733 40 C CB -1.472 26.466 27.740 0.329 0.000 2.010 40 C HN 0.590 nan 8.230 nan 0.000 0.483 41 L N 1.006 122.239 121.223 0.016 0.000 2.017 41 L HA -0.059 4.283 4.340 0.003 0.000 0.208 41 L C 2.349 179.185 176.870 -0.056 0.000 1.073 41 L CA 2.104 56.944 54.840 -0.001 0.000 0.745 41 L CB -0.735 41.314 42.059 -0.017 0.000 0.894 41 L HN 0.400 nan 8.230 nan 0.000 0.432 42 L N -0.618 120.462 121.223 -0.238 0.000 2.056 42 L HA -0.186 4.156 4.340 0.003 0.000 0.207 42 L C 2.328 178.992 176.870 -0.344 0.000 1.078 42 L CA 1.647 56.156 54.840 -0.552 0.000 0.749 42 L CB -0.954 40.465 42.059 -1.068 0.000 0.901 42 L HN 0.388 nan 8.230 nan 0.000 0.433 43 D N -0.124 120.160 120.400 -0.193 0.000 2.097 43 D HA -0.171 4.471 4.640 0.003 0.000 0.195 43 D C 1.990 178.362 176.300 0.120 0.000 0.989 43 D CA 1.848 55.831 54.000 -0.028 0.000 0.827 43 D CB 0.170 40.920 40.800 -0.083 0.000 0.966 43 D HN 0.109 nan 8.370 nan 0.000 0.456 44 T N 0.348 114.979 114.554 0.130 0.000 2.652 44 T HA -0.142 4.210 4.350 0.003 0.000 0.267 44 T C 2.095 176.890 174.700 0.157 0.000 1.039 44 T CA 1.194 63.388 62.100 0.156 0.000 1.153 44 T CB -0.511 68.444 68.868 0.145 0.000 0.863 44 T HN 0.147 nan 8.240 nan 0.000 0.428 45 L N 0.774 122.087 121.223 0.151 0.000 2.043 45 L HA -0.102 4.240 4.340 0.003 0.000 0.212 45 L C 3.039 180.083 176.870 0.290 0.000 1.075 45 L CA 1.517 56.463 54.840 0.177 0.000 0.752 45 L CB -1.111 41.053 42.059 0.175 0.000 0.891 45 L HN 0.399 nan 8.230 nan 0.000 0.432 46 G N -0.962 108.090 108.800 0.419 0.000 2.442 46 G HA2 -0.255 3.707 3.960 0.003 0.000 0.219 46 G HA3 -0.255 3.707 3.960 0.003 0.000 0.219 46 G C 1.602 176.666 174.900 0.274 0.000 1.141 46 G CA 0.980 46.337 45.100 0.429 0.000 0.763 46 G HN 0.428 nan 8.290 nan 0.000 0.554 47 C N 0.787 120.235 119.300 0.247 0.000 2.429 47 C HA 0.084 4.546 4.460 0.003 0.000 0.277 47 C C 3.255 178.358 174.990 0.189 0.000 1.262 47 C CA 0.598 59.758 59.018 0.236 0.000 1.733 47 C CB -1.157 26.717 27.740 0.223 0.000 2.010 47 C HN 0.507 nan 8.230 nan 0.000 0.483 48 G N 0.562 109.459 108.800 0.161 0.000 2.440 48 G HA2 -0.189 3.773 3.960 0.003 0.000 0.218 48 G HA3 -0.189 3.773 3.960 0.003 0.000 0.218 48 G C 1.541 176.508 174.900 0.113 0.000 1.154 48 G CA 0.714 45.885 45.100 0.118 0.000 0.767 48 G HN 0.546 nan 8.290 nan 0.000 0.552 49 L N -0.106 121.202 121.223 0.142 0.000 2.093 49 L HA -0.003 4.339 4.340 0.003 0.000 0.208 49 L C 2.726 179.647 176.870 0.086 0.000 1.085 49 L CA 1.252 56.152 54.840 0.099 0.000 0.755 49 L CB -0.362 41.776 42.059 0.132 0.000 0.904 49 L HN 0.317 nan 8.230 nan 0.000 0.435 50 E N 0.564 120.852 120.200 0.145 0.000 2.106 50 E HA -0.204 4.148 4.350 0.003 0.000 0.192 50 E C 2.208 178.960 176.600 0.253 0.000 0.984 50 E CA 0.990 57.508 56.400 0.196 0.000 0.806 50 E CB 0.066 29.921 29.700 0.259 0.000 0.750 50 E HN 0.452 nan 8.360 nan 0.000 0.458 51 A N 0.919 123.847 122.820 0.181 0.000 2.070 51 A HA -0.097 4.225 4.320 0.003 0.000 0.220 51 A C 1.990 179.641 177.584 0.112 0.000 1.159 51 A CA 0.628 52.743 52.037 0.130 0.000 0.656 51 A CB -0.455 18.583 19.000 0.064 0.000 0.800 51 A HN 0.286 nan 8.150 nan 0.000 0.453 52 L N -0.495 120.772 121.223 0.073 0.000 2.633 52 L HA -0.070 4.271 4.340 0.003 0.000 0.235 52 L C 1.560 178.438 176.870 0.014 0.000 1.163 52 L CA 0.600 55.446 54.840 0.009 0.000 0.859 52 L CB -0.332 41.711 42.059 -0.026 0.000 0.973 52 L HN 0.496 nan 8.230 nan 0.000 0.451 53 E N -1.215 119.046 120.200 0.103 0.000 2.481 53 E HA 0.045 4.397 4.350 0.003 0.000 0.198 53 E C -0.626 175.859 176.600 -0.192 0.000 1.027 53 E CA -0.060 56.310 56.400 -0.051 0.000 0.900 53 E CB 0.513 30.158 29.700 -0.092 0.000 0.993 53 E HN 0.301 nan 8.360 nan 0.000 0.482 54 Y N 0.345 120.606 120.300 -0.066 0.000 2.342 54 Y HA 0.218 4.770 4.550 0.003 0.000 0.338 54 Y C -1.788 174.035 175.900 -0.129 0.000 0.965 54 Y CA -2.916 55.148 58.100 -0.060 0.000 1.159 54 Y CB 1.051 39.509 38.460 -0.004 0.000 1.157 54 Y HN -0.051 nan 8.280 nan 0.000 0.486 55 P HA -0.249 nan 4.420 nan 0.000 0.217 55 P C 1.320 178.600 177.300 -0.034 0.000 1.148 55 P CA 2.179 65.267 63.100 -0.020 0.000 0.828 55 P CB 0.342 32.040 31.700 -0.004 0.000 0.783 56 A N -1.323 121.526 122.820 0.048 0.000 1.940 56 A HA -0.273 4.049 4.320 0.003 0.000 0.219 56 A C 2.448 179.866 177.584 -0.277 0.000 1.176 56 A CA 1.957 54.049 52.037 0.093 0.000 0.631 56 A CB -1.777 17.471 19.000 0.414 0.000 0.814 56 A HN 0.333 nan 8.150 nan 0.000 0.446 57 C N 0.494 119.336 119.300 -0.763 0.000 2.576 57 C HA 0.025 4.487 4.460 0.003 0.000 0.281 57 C C 2.829 177.461 174.990 -0.595 0.000 1.292 57 C CA 1.296 59.473 59.018 -1.403 0.000 1.697 57 C CB -0.868 25.815 27.740 -1.761 0.000 2.109 57 C HN 0.723 nan 8.230 nan 0.000 0.497 58 K N 1.756 121.951 120.400 -0.341 0.000 2.360 58 K HA -0.231 4.091 4.320 0.003 0.000 0.201 58 K C 1.763 178.303 176.600 -0.100 0.000 1.046 58 K CA 1.951 58.147 56.287 -0.152 0.000 0.940 58 K CB -0.571 31.885 32.500 -0.073 0.000 0.748 58 K HN 0.762 nan 8.250 nan 0.000 0.465 59 K N 1.221 121.546 120.400 -0.125 0.000 2.365 59 K HA -0.033 4.288 4.320 0.003 0.000 0.199 59 K C 1.604 178.146 176.600 -0.096 0.000 1.045 59 K CA 0.759 56.999 56.287 -0.078 0.000 0.962 59 K CB -0.049 32.419 32.500 -0.053 0.000 0.759 59 K HN 0.201 nan 8.250 nan 0.000 0.469 60 L N 1.342 122.487 121.223 -0.129 0.000 2.640 60 L HA 0.261 4.602 4.340 0.003 0.000 0.230 60 L C 0.742 177.590 176.870 -0.037 0.000 1.123 60 L CA -0.399 54.383 54.840 -0.096 0.000 0.900 60 L CB -0.020 41.991 42.059 -0.080 0.000 1.146 60 L HN 0.097 nan 8.230 nan 0.000 0.484 61 L N -0.558 120.610 121.223 -0.091 0.000 2.543 61 L HA 0.560 4.902 4.340 0.003 0.000 0.231 61 L C 1.088 177.713 176.870 -0.408 0.000 1.194 61 L CA 0.147 54.909 54.840 -0.129 0.000 0.823 61 L CB -0.018 42.033 42.059 -0.013 0.000 1.374 61 L HN 0.217 nan 8.230 nan 0.000 0.507 62 G N 0.109 108.356 108.800 -0.922 0.000 2.725 62 G HA2 -0.149 3.813 3.960 0.003 0.000 0.220 62 G HA3 -0.149 3.813 3.960 0.003 0.000 0.220 62 G C -2.888 171.577 174.900 -0.725 0.000 1.357 62 G CA -0.640 43.429 45.100 -1.719 0.000 0.866 62 G HN 0.523 nan 8.290 nan 0.000 0.548 63 P HA 0.381 nan 4.420 nan 0.000 0.282 63 P C 1.358 178.529 177.300 -0.215 0.000 1.259 63 P CA -0.397 62.546 63.100 -0.262 0.000 0.826 63 P CB 1.371 32.977 31.700 -0.157 0.000 1.064 64 I N 0.751 121.215 120.570 -0.176 0.000 2.286 64 I HA -0.079 4.092 4.170 0.003 0.000 0.248 64 I C -0.179 175.866 176.117 -0.120 0.000 1.115 64 I CA 1.517 62.721 61.300 -0.160 0.000 1.392 64 I CB 0.194 38.103 38.000 -0.152 0.000 1.065 64 I HN -0.060 nan 8.210 nan 0.000 0.418 65 V N 4.537 124.393 119.914 -0.097 0.000 2.326 65 V HA 0.369 4.491 4.120 0.003 0.000 0.281 65 V C -2.254 173.810 176.094 -0.049 0.000 1.015 65 V CA -1.540 60.721 62.300 -0.065 0.000 0.823 65 V CB 1.023 32.816 31.823 -0.050 0.000 1.009 65 V HN 0.207 nan 8.190 nan 0.000 0.436 66 P HA 0.174 nan 4.420 nan 0.000 0.264 66 P C 0.850 178.159 177.300 0.015 0.000 1.193 66 P CA 1.202 64.302 63.100 0.001 0.000 0.763 66 P CB 1.136 32.843 31.700 0.012 0.000 0.810 67 G N 1.868 110.690 108.800 0.038 0.000 2.195 67 G HA2 -0.190 3.772 3.960 0.003 0.000 0.224 67 G HA3 -0.190 3.772 3.960 0.003 0.000 0.224 67 G C 0.337 175.252 174.900 0.025 0.000 0.990 67 G CA -0.013 45.106 45.100 0.032 0.000 0.639 67 G HN 0.633 nan 8.290 nan 0.000 0.514 68 T N 0.796 115.360 114.554 0.016 0.000 2.937 68 T HA 0.422 4.774 4.350 0.003 0.000 0.316 68 T C 0.260 174.975 174.700 0.024 0.000 1.079 68 T CA 0.620 62.725 62.100 0.008 0.000 1.131 68 T CB 2.054 70.914 68.868 -0.013 0.000 1.000 68 T HN 0.612 nan 8.240 nan 0.000 0.549 69 V N 3.736 123.664 119.914 0.022 0.000 2.483 69 V HA 0.387 4.509 4.120 0.003 0.000 0.297 69 V C -0.319 175.796 176.094 0.035 0.000 1.027 69 V CA -0.720 61.600 62.300 0.034 0.000 0.855 69 V CB 1.911 33.753 31.823 0.032 0.000 0.995 69 V HN 0.682 nan 8.190 nan 0.000 0.424 70 V N 7.091 127.033 119.914 0.047 0.000 2.378 70 V HA 0.384 4.506 4.120 0.003 0.000 0.288 70 V C -2.346 173.801 176.094 0.090 0.000 1.016 70 V CA -2.049 60.286 62.300 0.057 0.000 0.840 70 V CB 1.821 33.668 31.823 0.040 0.000 0.994 70 V HN 0.736 nan 8.190 nan 0.000 0.431 71 P HA 0.162 nan 4.420 nan 0.000 0.261 71 P C 0.304 177.699 177.300 0.159 0.000 1.203 71 P CA 0.328 63.492 63.100 0.107 0.000 0.767 71 P CB 0.065 31.822 31.700 0.095 0.000 0.785 72 N N 0.452 119.231 118.700 0.132 0.000 2.776 72 N HA -0.131 4.610 4.740 0.003 0.000 0.249 72 N C 0.607 176.269 175.510 0.254 0.000 1.111 72 N CA 1.262 54.404 53.050 0.153 0.000 0.711 72 N CB -1.724 36.828 38.487 0.107 0.000 1.065 72 N HN 0.633 nan 8.380 nan 0.000 0.556 73 G N -0.094 108.826 108.800 0.199 0.000 2.559 73 G HA2 0.301 4.263 3.960 0.003 0.000 0.235 73 G HA3 0.301 4.263 3.960 0.003 0.000 0.235 73 G C 0.564 175.572 174.900 0.179 0.000 1.266 73 G CA -0.271 44.937 45.100 0.180 0.000 0.847 73 G HN 0.139 nan 8.290 nan 0.000 0.583 74 V N 3.005 123.011 119.914 0.153 0.000 2.529 74 V HA 0.081 4.203 4.120 0.003 0.000 0.292 74 V C 0.671 176.839 176.094 0.124 0.000 1.028 74 V CA -0.092 62.295 62.300 0.146 0.000 1.074 74 V CB 0.642 32.532 31.823 0.112 0.000 0.958 74 V HN 0.558 nan 8.190 nan 0.000 0.481 75 R N 4.204 124.777 120.500 0.122 0.000 2.248 75 R HA 0.261 4.603 4.340 0.003 0.000 0.337 75 R C -0.658 175.710 176.300 0.113 0.000 1.106 75 R CA -0.348 55.821 56.100 0.115 0.000 0.959 75 R CB 0.618 30.979 30.300 0.102 0.000 1.075 75 R HN 0.511 nan 8.270 nan 0.000 0.480 76 V N 6.333 126.327 119.914 0.133 0.000 2.521 76 V HA 0.075 4.196 4.120 0.003 0.000 0.286 76 V C -1.786 174.380 176.094 0.121 0.000 1.034 76 V CA -1.482 60.894 62.300 0.126 0.000 1.045 76 V CB 0.592 32.522 31.823 0.179 0.000 0.974 76 V HN 0.463 nan 8.190 nan 0.000 0.480 77 P HA 0.141 nan 4.420 nan 0.000 0.265 77 P C 0.992 178.408 177.300 0.194 0.000 1.187 77 P CA 1.311 64.502 63.100 0.152 0.000 0.766 77 P CB 0.490 32.184 31.700 -0.011 0.000 0.820 78 G N 1.276 110.264 108.800 0.313 0.000 2.180 78 G HA2 -0.220 3.742 3.960 0.003 0.000 0.263 78 G HA3 -0.220 3.742 3.960 0.003 0.000 0.263 78 G C 0.291 175.195 174.900 0.007 0.000 0.989 78 G CA 0.714 45.886 45.100 0.120 0.000 0.692 78 G HN 0.864 nan 8.290 nan 0.000 0.526 79 T N -5.261 109.307 114.554 0.022 0.000 2.804 79 T HA 0.696 5.048 4.350 0.003 0.000 0.290 79 T C 0.499 175.103 174.700 -0.160 0.000 1.099 79 T CA -0.167 61.858 62.100 -0.124 0.000 1.011 79 T CB 1.828 70.640 68.868 -0.093 0.000 1.291 79 T HN -0.114 nan 8.240 nan 0.000 0.523 80 Q N -0.687 118.873 119.800 -0.400 0.000 2.396 80 Q HA 0.266 4.608 4.340 0.003 0.000 0.209 80 Q C -0.226 175.673 176.000 -0.168 0.000 0.906 80 Q CA 0.159 55.794 55.803 -0.280 0.000 0.927 80 Q CB -0.039 28.502 28.738 -0.329 0.000 1.069 80 Q HN 0.653 nan 8.270 nan 0.000 0.523 81 F N 2.191 122.152 119.950 0.019 0.000 2.607 81 F HA -0.023 4.506 4.527 0.003 0.000 0.374 81 F C 0.741 176.557 175.800 0.027 0.000 1.104 81 F CA 0.492 58.502 58.000 0.017 0.000 1.296 81 F CB 0.158 39.164 39.000 0.010 0.000 1.085 81 F HN -0.108 nan 8.300 nan 0.000 0.584 82 Q N 4.487 124.427 119.800 0.235 0.000 2.771 82 Q HA 0.451 4.793 4.340 0.003 0.000 0.247 82 Q C -1.044 175.019 176.000 0.105 0.000 0.986 82 Q CA -0.314 55.575 55.803 0.144 0.000 0.713 82 Q CB 1.411 30.217 28.738 0.114 0.000 1.241 82 Q HN 0.547 nan 8.270 nan 0.000 0.488 83 L N -0.067 121.201 121.223 0.076 0.000 2.376 83 L HA 0.522 4.864 4.340 0.003 0.000 0.267 83 L C 0.381 177.224 176.870 -0.045 0.000 1.035 83 L CA -1.240 53.602 54.840 0.003 0.000 0.800 83 L CB 0.574 42.617 42.059 -0.028 0.000 1.290 83 L HN 0.459 nan 8.230 nan 0.000 0.462 84 D N -0.398 119.931 120.400 -0.119 0.000 2.360 84 D HA 0.110 4.752 4.640 0.003 0.000 0.242 84 D C -1.877 174.238 176.300 -0.309 0.000 1.184 84 D CA -1.537 52.303 54.000 -0.265 0.000 0.930 84 D CB 0.018 40.657 40.800 -0.269 0.000 1.161 84 D HN 0.252 nan 8.370 nan 0.000 0.447 85 P HA -0.230 nan 4.420 nan 0.000 0.217 85 P C 1.448 178.630 177.300 -0.196 0.000 1.151 85 P CA 0.947 63.822 63.100 -0.374 0.000 0.849 85 P CB 0.067 31.393 31.700 -0.623 0.000 0.787 86 V N 0.358 120.145 119.914 -0.212 0.000 2.244 86 V HA -0.209 3.912 4.120 0.003 0.000 0.244 86 V C 2.986 179.049 176.094 -0.052 0.000 1.042 86 V CA 2.109 64.342 62.300 -0.113 0.000 1.006 86 V CB -1.537 30.211 31.823 -0.125 0.000 0.641 86 V HN 0.098 nan 8.190 nan 0.000 0.446 87 Q N 0.482 120.234 119.800 -0.081 0.000 2.170 87 Q HA -0.116 4.226 4.340 0.003 0.000 0.203 87 Q C 2.068 178.085 176.000 0.028 0.000 0.976 87 Q CA 2.030 57.808 55.803 -0.043 0.000 0.858 87 Q CB -0.610 28.068 28.738 -0.099 0.000 0.907 87 Q HN 0.617 nan 8.270 nan 0.000 0.433 88 A N -0.065 122.751 122.820 -0.007 0.000 1.930 88 A HA 0.019 4.341 4.320 0.003 0.000 0.217 88 A C 2.253 179.864 177.584 0.045 0.000 1.175 88 A CA 1.567 53.618 52.037 0.024 0.000 0.627 88 A CB -1.008 18.002 19.000 0.017 0.000 0.815 88 A HN 0.474 nan 8.150 nan 0.000 0.443 89 A N -1.084 121.762 122.820 0.043 0.000 1.933 89 A HA -0.082 4.240 4.320 0.003 0.000 0.218 89 A C 2.023 179.653 177.584 0.078 0.000 1.175 89 A CA 1.626 53.694 52.037 0.052 0.000 0.628 89 A CB -0.694 18.332 19.000 0.043 0.000 0.814 89 A HN 0.734 nan 8.150 nan 0.000 0.444 90 F N 1.125 121.063 119.950 -0.021 0.000 2.186 90 F HA -0.117 4.412 4.527 0.003 0.000 0.299 90 F C 2.058 177.859 175.800 0.001 0.000 1.090 90 F CA 1.704 59.700 58.000 -0.007 0.000 1.307 90 F CB -0.345 38.626 39.000 -0.048 0.000 1.019 90 F HN 0.274 nan 8.300 nan 0.000 0.489 91 N N 0.817 119.502 118.700 -0.026 0.000 2.039 91 N HA -0.201 4.541 4.740 0.003 0.000 0.193 91 N C 2.030 177.463 175.510 -0.129 0.000 1.044 91 N CA 2.075 55.061 53.050 -0.107 0.000 0.847 91 N CB -0.297 38.196 38.487 0.012 0.000 1.030 91 N HN 0.297 nan 8.380 nan 0.000 0.422 92 I N 1.108 121.651 120.570 -0.045 0.000 2.163 92 I HA -0.206 3.966 4.170 0.003 0.000 0.243 92 I C 2.638 178.730 176.117 -0.042 0.000 1.085 92 I CA 1.325 62.613 61.300 -0.019 0.000 1.347 92 I CB -0.844 37.164 38.000 0.014 0.000 1.044 92 I HN 0.220 nan 8.210 nan 0.000 0.408 93 G N 0.698 109.458 108.800 -0.067 0.000 2.476 93 G HA2 -0.158 3.804 3.960 0.003 0.000 0.218 93 G HA3 -0.158 3.804 3.960 0.003 0.000 0.218 93 G C 1.021 175.867 174.900 -0.089 0.000 1.164 93 G CA 0.772 45.836 45.100 -0.061 0.000 0.768 93 G HN 0.520 nan 8.290 nan 0.000 0.560 97 R N 1.172 121.699 120.500 0.044 0.000 2.282 97 R HA 0.144 4.486 4.340 0.003 0.000 0.195 97 R C 1.664 177.914 176.300 -0.084 0.000 0.909 97 R CA 0.645 56.720 56.100 -0.041 0.000 1.039 97 R CB -0.610 29.667 30.300 -0.038 0.000 1.015 97 R HN 0.655 nan 8.270 nan 0.000 0.513 98 W N 1.067 122.280 121.300 -0.146 0.000 2.289 98 W HA -0.292 4.369 4.660 0.003 0.000 0.331 98 W C 0.873 177.214 176.519 -0.297 0.000 1.283 98 W CA 1.923 59.162 57.345 -0.177 0.000 1.252 98 W CB -0.440 28.930 29.460 -0.149 0.000 1.153 98 W HN 0.163 nan 8.180 nan 0.000 0.467 99 L N 0.365 121.440 121.223 -0.246 0.000 2.478 99 L HA -0.100 4.241 4.340 0.003 0.000 0.223 99 L C 0.732 177.085 176.870 -0.861 0.000 1.140 99 L CA 1.195 55.657 54.840 -0.630 0.000 0.842 99 L CB -0.738 40.898 42.059 -0.704 0.000 0.953 99 L HN 0.039 nan 8.230 nan 0.000 0.452 100 D N -1.244 118.825 120.400 -0.551 0.000 2.809 100 D HA -0.225 4.417 4.640 0.003 0.000 0.234 100 D C 0.139 176.263 176.300 -0.293 0.000 1.111 100 D CA 0.505 54.239 54.000 -0.443 0.000 0.726 100 D CB -1.234 39.338 40.800 -0.379 0.000 1.089 100 D HN 0.176 nan 8.370 nan 0.000 0.436 101 F N 0.122 120.043 119.950 -0.049 0.000 2.682 101 F HA 0.206 4.735 4.527 0.003 0.000 0.308 101 F C 1.482 177.322 175.800 0.066 0.000 1.093 101 F CA -0.561 57.444 58.000 0.009 0.000 1.244 101 F CB -0.328 38.688 39.000 0.025 0.000 1.052 101 F HN 0.049 nan 8.300 nan 0.000 0.573 102 N N 1.257 120.076 118.700 0.198 0.000 2.381 102 N HA -0.017 4.724 4.740 0.003 0.000 0.254 102 N C -0.104 175.578 175.510 0.285 0.000 1.264 102 N CA -0.241 52.940 53.050 0.218 0.000 0.942 102 N CB 0.367 38.936 38.487 0.136 0.000 1.190 102 N HN 0.110 nan 8.380 nan 0.000 0.495 103 D N -0.962 119.633 120.400 0.325 0.000 2.406 103 D HA 0.016 4.658 4.640 0.003 0.000 0.234 103 D C -0.654 175.796 176.300 0.250 0.000 1.196 103 D CA 0.423 54.570 54.000 0.246 0.000 0.881 103 D CB 0.093 40.953 40.800 0.100 0.000 1.205 103 D HN 0.520 nan 8.370 nan 0.000 0.453 104 T N 1.057 115.682 114.554 0.118 0.000 2.903 104 T HA 0.408 4.759 4.350 0.003 0.000 0.299 104 T C -1.255 173.395 174.700 -0.082 0.000 1.093 104 T CA -0.924 61.200 62.100 0.040 0.000 1.002 104 T CB 1.608 70.530 68.868 0.091 0.000 1.127 104 T HN 0.607 nan 8.240 nan 0.000 0.488 105 W N 4.462 125.533 121.300 -0.381 0.000 2.533 105 W HA 0.463 5.125 4.660 0.003 0.000 0.291 105 W C -2.013 174.290 176.519 -0.360 0.000 1.013 105 W CA -0.872 56.256 57.345 -0.362 0.000 1.436 105 W CB 0.427 29.718 29.460 -0.282 0.000 1.291 105 W HN 0.487 nan 8.180 nan 0.000 0.396 106 L N 6.139 126.875 121.223 -0.812 0.000 2.319 106 L HA 0.661 5.003 4.340 0.003 0.000 0.280 106 L C 0.475 176.918 176.870 -0.713 0.000 1.099 106 L CA 0.107 54.484 54.840 -0.773 0.000 0.828 106 L CB 0.723 42.300 42.059 -0.805 0.000 1.150 106 L HN 0.481 nan 8.230 nan 0.000 0.442 107 A N 2.424 125.111 122.820 -0.223 0.000 3.251 107 A HA 0.716 5.038 4.320 0.003 0.000 0.303 107 A C 0.686 178.337 177.584 0.113 0.000 1.144 107 A CA 0.222 52.153 52.037 -0.175 0.000 0.606 107 A CB -0.056 18.767 19.000 -0.294 0.000 1.494 107 A HN 0.612 nan 8.150 nan 0.000 0.653 108 A N -0.700 122.168 122.820 0.079 0.000 1.915 108 A HA 0.026 4.348 4.320 0.003 0.000 0.220 108 A C 0.908 178.549 177.584 0.094 0.000 1.198 108 A CA 2.780 54.863 52.037 0.076 0.000 0.647 108 A CB -0.487 18.542 19.000 0.050 0.000 0.825 108 A HN 0.911 nan 8.150 nan 0.000 0.456 109 E N -1.552 118.748 120.200 0.166 0.000 2.187 109 E HA 0.446 4.798 4.350 0.003 0.000 0.268 109 E C -1.291 175.478 176.600 0.282 0.000 0.896 109 E CA -0.837 55.693 56.400 0.215 0.000 0.766 109 E CB 0.490 30.393 29.700 0.340 0.000 1.142 109 E HN 0.335 nan 8.360 nan 0.000 0.408 110 W N 2.779 124.033 121.300 -0.076 0.000 2.251 110 W HA 0.701 5.363 4.660 0.003 0.000 0.329 110 W C 0.669 176.903 176.519 -0.474 0.000 1.234 110 W CA -0.290 56.922 57.345 -0.222 0.000 1.228 110 W CB 1.434 30.785 29.460 -0.181 0.000 1.135 110 W HN 0.638 nan 8.180 nan 0.000 0.576 111 G N 0.838 109.415 108.800 -0.370 0.000 2.495 111 G HA2 0.385 4.347 3.960 0.003 0.000 0.294 111 G HA3 0.385 4.347 3.960 0.003 0.000 0.294 111 G C -2.036 172.477 174.900 -0.644 0.000 1.397 111 G CA -0.895 43.843 45.100 -0.603 0.000 0.790 111 G HN 0.446 nan 8.290 nan 0.000 0.486 112 H N 0.426 119.509 119.070 0.021 0.000 2.716 112 H HA 0.280 4.838 4.556 0.003 0.000 0.260 112 H C -2.160 173.133 175.328 -0.058 0.000 1.280 112 H CA -1.336 54.719 56.048 0.012 0.000 1.506 112 H CB 1.989 31.790 29.762 0.065 0.000 1.514 112 H HN 0.158 nan 8.280 nan 0.000 0.502 113 P HA -0.182 nan 4.420 nan 0.000 0.218 113 P C 1.685 178.796 177.300 -0.315 0.000 1.146 113 P CA 1.387 64.204 63.100 -0.472 0.000 0.813 113 P CB 0.269 31.261 31.700 -1.180 0.000 0.778 114 S N -1.745 113.910 115.700 -0.075 0.000 2.584 114 S HA -0.136 4.336 4.470 0.003 0.000 0.240 114 S C 1.443 176.109 174.600 0.111 0.000 0.975 114 S CA 0.934 59.221 58.200 0.144 0.000 0.949 114 S CB -0.985 62.338 63.200 0.205 0.000 0.761 114 S HN 0.122 nan 8.310 nan 0.000 0.536 115 D N 2.383 122.831 120.400 0.080 0.000 2.183 115 D HA -0.022 4.620 4.640 0.003 0.000 0.203 115 D C 1.564 177.896 176.300 0.053 0.000 0.969 115 D CA 0.577 54.621 54.000 0.073 0.000 0.842 115 D CB -0.500 40.351 40.800 0.086 0.000 0.957 115 D HN 0.430 nan 8.370 nan 0.000 0.484 116 N N 0.995 119.721 118.700 0.043 0.000 2.430 116 N HA -0.109 4.633 4.740 0.003 0.000 0.186 116 N C 1.901 177.445 175.510 0.056 0.000 1.032 116 N CA 0.055 53.128 53.050 0.039 0.000 0.893 116 N CB -0.070 38.437 38.487 0.033 0.000 0.957 116 N HN 0.296 nan 8.380 nan 0.000 0.442 117 L N 0.720 121.989 121.223 0.075 0.000 2.261 117 L HA -0.128 4.214 4.340 0.003 0.000 0.216 117 L C 2.147 179.050 176.870 0.055 0.000 1.114 117 L CA 0.928 55.811 54.840 0.072 0.000 0.777 117 L CB -0.590 41.519 42.059 0.084 0.000 0.910 117 L HN 0.158 nan 8.230 nan 0.000 0.440 118 G N -0.795 108.033 108.800 0.046 0.000 2.453 118 G HA2 -0.233 3.729 3.960 0.003 0.000 0.215 118 G HA3 -0.233 3.729 3.960 0.003 0.000 0.215 118 G C 1.446 176.370 174.900 0.041 0.000 1.201 118 G CA 0.646 45.767 45.100 0.036 0.000 0.784 118 G HN 0.503 nan 8.290 nan 0.000 0.545 119 G N 0.661 109.484 108.800 0.038 0.000 2.408 119 G HA2 -0.075 3.887 3.960 0.003 0.000 0.217 119 G HA3 -0.075 3.887 3.960 0.003 0.000 0.217 119 G C 1.776 176.704 174.900 0.047 0.000 1.150 119 G CA 0.719 45.840 45.100 0.036 0.000 0.776 119 G HN 0.437 nan 8.290 nan 0.000 0.542 120 I N 0.184 120.782 120.570 0.047 0.000 2.090 120 I HA -0.137 4.035 4.170 0.003 0.000 0.236 120 I C 2.712 178.869 176.117 0.066 0.000 1.064 120 I CA 0.731 62.062 61.300 0.052 0.000 1.324 120 I CB -0.362 37.665 38.000 0.045 0.000 1.044 120 I HN 0.079 nan 8.210 nan 0.000 0.399 121 L N 0.670 121.932 121.223 0.065 0.000 2.013 121 L HA -0.297 4.045 4.340 0.003 0.000 0.212 121 L C 2.847 179.772 176.870 0.093 0.000 1.073 121 L CA 2.024 56.909 54.840 0.075 0.000 0.753 121 L CB -0.609 41.489 42.059 0.064 0.000 0.890 121 L HN 0.327 nan 8.230 nan 0.000 0.432 122 A N -0.926 121.945 122.820 0.085 0.000 1.865 122 A HA -0.227 4.095 4.320 0.003 0.000 0.217 122 A C 2.231 179.909 177.584 0.158 0.000 1.191 122 A CA 2.435 54.531 52.037 0.099 0.000 0.623 122 A CB -0.983 18.051 19.000 0.056 0.000 0.826 122 A HN 0.449 nan 8.150 nan 0.000 0.444 123 T N 0.234 114.876 114.554 0.148 0.000 2.746 123 T HA -0.005 4.347 4.350 0.003 0.000 0.267 123 T C 2.203 177.034 174.700 0.218 0.000 1.039 123 T CA 1.597 63.833 62.100 0.225 0.000 1.142 123 T CB -0.444 68.520 68.868 0.160 0.000 0.866 123 T HN 0.600 nan 8.240 nan 0.000 0.444 124 A N 1.604 124.508 122.820 0.139 0.000 1.898 124 A HA -0.157 4.165 4.320 0.003 0.000 0.216 124 A C 2.234 179.884 177.584 0.110 0.000 1.181 124 A CA 1.808 53.906 52.037 0.102 0.000 0.620 124 A CB -0.683 18.363 19.000 0.076 0.000 0.819 124 A HN 0.561 nan 8.150 nan 0.000 0.442 125 D N -1.780 118.705 120.400 0.143 0.000 2.117 125 D HA -0.191 4.450 4.640 0.003 0.000 0.198 125 D C 1.795 178.205 176.300 0.182 0.000 0.982 125 D CA 1.491 55.578 54.000 0.145 0.000 0.828 125 D CB -0.253 40.635 40.800 0.147 0.000 0.967 125 D HN 0.584 nan 8.370 nan 0.000 0.464 126 W N 1.854 123.175 121.300 0.034 0.000 2.355 126 W HA -0.108 4.554 4.660 0.003 0.000 0.309 126 W C 2.266 178.799 176.519 0.024 0.000 1.206 126 W CA 1.090 58.452 57.345 0.029 0.000 1.284 126 W CB -0.763 28.712 29.460 0.026 0.000 1.145 126 W HN -0.045 nan 8.180 nan 0.000 0.502 127 L N 0.140 121.313 121.223 -0.084 0.000 2.079 127 L HA -0.270 4.072 4.340 0.003 0.000 0.210 127 L C 2.584 179.339 176.870 -0.192 0.000 1.081 127 L CA 1.759 56.437 54.840 -0.270 0.000 0.752 127 L CB -1.072 40.927 42.059 -0.099 0.000 0.896 127 L HN -0.098 nan 8.230 nan 0.000 0.433 128 S N -0.632 115.023 115.700 -0.074 0.000 2.371 128 S HA -0.102 4.370 4.470 0.003 0.000 0.224 128 S C 2.015 176.582 174.600 -0.056 0.000 1.029 128 S CA 0.940 59.112 58.200 -0.046 0.000 0.978 128 S CB -0.108 63.097 63.200 0.008 0.000 0.833 128 S HN 0.359 nan 8.310 nan 0.000 0.466 129 R N 1.365 121.839 120.500 -0.044 0.000 2.115 129 R HA 0.078 4.420 4.340 0.003 0.000 0.230 129 R C 1.821 178.069 176.300 -0.087 0.000 1.111 129 R CA 1.011 57.093 56.100 -0.029 0.000 0.976 129 R CB -0.234 30.085 30.300 0.033 0.000 0.870 129 R HN 0.302 nan 8.270 nan 0.000 0.445 130 N N 0.756 119.335 118.700 -0.202 0.000 2.216 130 N HA -0.081 4.660 4.740 0.003 0.000 0.183 130 N C 1.637 177.052 175.510 -0.159 0.000 1.017 130 N CA 1.310 54.220 53.050 -0.233 0.000 0.861 130 N CB -0.215 37.997 38.487 -0.458 0.000 0.986 130 N HN 0.183 nan 8.380 nan 0.000 0.428 131 A N 1.013 123.743 122.820 -0.150 0.000 1.841 131 A HA -0.109 4.213 4.320 0.003 0.000 0.216 131 A C 2.499 180.044 177.584 -0.066 0.000 1.199 131 A CA 1.639 53.615 52.037 -0.101 0.000 0.621 131 A CB -1.049 17.899 19.000 -0.086 0.000 0.835 131 A HN 0.077 nan 8.150 nan 0.000 0.445 132 V N 0.059 119.942 119.914 -0.052 0.000 2.380 132 V HA -0.314 3.808 4.120 0.003 0.000 0.251 132 V C 3.041 179.118 176.094 -0.029 0.000 1.063 132 V CA 2.132 64.414 62.300 -0.031 0.000 1.055 132 V CB -1.330 30.483 31.823 -0.017 0.000 0.657 132 V HN 0.654 nan 8.190 nan 0.000 0.455 133 A N -0.532 122.266 122.820 -0.036 0.000 1.902 133 A HA -0.180 4.142 4.320 0.003 0.000 0.217 133 A C 2.205 179.772 177.584 -0.029 0.000 1.181 133 A CA 2.099 54.120 52.037 -0.027 0.000 0.623 133 A CB -0.513 18.470 19.000 -0.029 0.000 0.818 133 A HN 0.532 nan 8.150 nan 0.000 0.443 134 S N -0.828 114.847 115.700 -0.042 0.000 2.710 134 S HA 0.373 4.845 4.470 0.003 0.000 0.224 134 S C 1.221 175.801 174.600 -0.032 0.000 0.948 134 S CA 0.537 58.714 58.200 -0.038 0.000 0.949 134 S CB -0.375 62.794 63.200 -0.051 0.000 0.778 134 S HN 1.548 nan 8.310 nan 0.000 0.498 135 G N 2.064 110.847 108.800 -0.028 0.000 2.225 135 G HA2 -0.259 3.702 3.960 0.003 0.000 0.267 135 G HA3 -0.259 3.702 3.960 0.003 0.000 0.267 135 G C 0.084 174.968 174.900 -0.027 0.000 1.024 135 G CA 0.334 45.420 45.100 -0.023 0.000 0.784 135 G HN 0.358 nan 8.290 nan 0.000 0.507 136 K N -0.561 119.818 120.400 -0.034 0.000 2.393 136 K HA 0.829 5.151 4.320 0.003 0.000 0.241 136 K C 0.441 177.021 176.600 -0.034 0.000 1.055 136 K CA -0.181 56.085 56.287 -0.036 0.000 0.951 136 K CB 0.998 33.470 32.500 -0.046 0.000 1.285 136 K HN 0.616 nan 8.250 nan 0.000 0.500 137 A N 2.549 125.349 122.820 -0.034 0.000 2.320 137 A HA 0.442 4.764 4.320 0.003 0.000 0.287 137 A C -1.930 175.634 177.584 -0.034 0.000 1.181 137 A CA -1.123 50.896 52.037 -0.030 0.000 0.831 137 A CB -0.272 18.711 19.000 -0.027 0.000 1.102 137 A HN 0.389 nan 8.150 nan 0.000 0.513 138 P HA 0.428 nan 4.420 nan 0.000 0.279 138 P C -0.515 176.774 177.300 -0.019 0.000 1.282 138 P CA -0.447 62.638 63.100 -0.026 0.000 0.788 138 P CB 0.651 32.344 31.700 -0.011 0.000 1.139 139 L N -0.264 120.952 121.223 -0.012 0.000 2.399 139 L HA 0.410 4.752 4.340 0.003 0.000 0.265 139 L C 1.313 178.183 176.870 0.001 0.000 1.089 139 L CA -0.490 54.346 54.840 -0.007 0.000 0.802 139 L CB 1.019 43.078 42.059 0.000 0.000 1.180 139 L HN 0.515 nan 8.230 nan 0.000 0.454 143 Q N 0.789 120.596 119.800 0.012 0.000 2.084 143 Q HA 0.022 4.364 4.340 0.003 0.000 0.202 143 Q C 1.775 177.792 176.000 0.028 0.000 0.978 143 Q CA 2.152 57.970 55.803 0.024 0.000 0.844 143 Q CB -0.127 28.617 28.738 0.009 0.000 0.898 143 Q HN 0.221 nan 8.270 nan 0.000 0.426 144 V N 0.456 120.381 119.914 0.018 0.000 2.332 144 V HA -0.272 3.849 4.120 0.003 0.000 0.248 144 V C 2.074 178.172 176.094 0.006 0.000 1.055 144 V CA 1.618 63.926 62.300 0.015 0.000 1.038 144 V CB -0.584 31.245 31.823 0.011 0.000 0.651 144 V HN 0.365 nan 8.190 nan 0.000 0.450 145 L N -0.499 120.737 121.223 0.021 0.000 2.017 145 L HA -0.181 4.161 4.340 0.003 0.000 0.208 145 L C 2.649 179.491 176.870 -0.047 0.000 1.073 145 L CA 2.059 56.903 54.840 0.007 0.000 0.745 145 L CB -1.208 40.918 42.059 0.110 0.000 0.894 145 L HN 0.347 nan 8.230 nan 0.000 0.432 146 T N 0.141 114.736 114.554 0.069 0.000 2.684 146 T HA -0.093 4.259 4.350 0.003 0.000 0.267 146 T C 1.178 175.852 174.700 -0.044 0.000 1.036 146 T CA 0.948 63.063 62.100 0.025 0.000 1.148 146 T CB -0.286 68.665 68.868 0.139 0.000 0.863 146 T HN 0.427 nan 8.240 nan 0.000 0.436 150 K N 2.038 122.429 120.400 -0.014 0.000 2.097 150 K HA -0.043 4.279 4.320 0.003 0.000 0.206 150 K C 2.027 178.699 176.600 0.120 0.000 1.049 150 K CA 1.776 58.123 56.287 0.100 0.000 0.933 150 K CB -0.052 32.419 32.500 -0.048 0.000 0.717 150 K HN 0.436 nan 8.250 nan 0.000 0.442 151 A N 1.145 124.005 122.820 0.066 0.000 1.873 151 A HA -0.172 4.149 4.320 0.003 0.000 0.215 151 A C 1.758 179.366 177.584 0.041 0.000 1.186 151 A CA 1.418 53.486 52.037 0.052 0.000 0.616 151 A CB -0.723 18.320 19.000 0.072 0.000 0.823 151 A HN 0.252 nan 8.150 nan 0.000 0.442 152 H N -0.642 118.355 119.070 -0.123 0.000 2.387 152 H HA -0.099 4.459 4.556 0.003 0.000 0.299 152 H C 2.093 177.260 175.328 -0.268 0.000 1.099 152 H CA 1.791 57.707 56.048 -0.220 0.000 1.315 152 H CB -0.068 29.540 29.762 -0.257 0.000 1.380 152 H HN 0.546 nan 8.280 nan 0.000 0.513 153 E N 0.349 120.521 120.200 -0.047 0.000 2.015 153 E HA -0.076 4.276 4.350 0.003 0.000 0.191 153 E C 2.291 178.824 176.600 -0.112 0.000 0.991 153 E CA 0.919 57.255 56.400 -0.106 0.000 0.802 153 E CB -0.325 29.308 29.700 -0.111 0.000 0.759 153 E HN 0.387 nan 8.360 nan 0.000 0.447 154 I N 0.670 121.117 120.570 -0.205 0.000 2.087 154 I HA -0.386 3.786 4.170 0.003 0.000 0.240 154 I C 2.759 178.854 176.117 -0.037 0.000 1.054 154 I CA 1.966 63.107 61.300 -0.265 0.000 1.311 154 I CB -0.494 37.367 38.000 -0.232 0.000 1.024 154 I HN 0.292 nan 8.210 nan 0.000 0.402 155 Q N 0.830 120.588 119.800 -0.070 0.000 2.084 155 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 155 Q C 2.238 178.228 176.000 -0.016 0.000 0.978 155 Q CA 1.895 57.671 55.803 -0.044 0.000 0.844 155 Q CB -0.291 28.393 28.738 -0.090 0.000 0.898 155 Q HN 0.590 nan 8.270 nan 0.000 0.426 156 G N -0.129 108.568 108.800 -0.170 0.000 2.432 156 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 156 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 156 G C 1.401 176.367 174.900 0.110 0.000 1.135 156 G CA 0.922 45.832 45.100 -0.317 0.000 0.767 156 G HN 0.447 nan 8.290 nan 0.000 0.550 157 C N 0.096 119.478 119.300 0.136 0.000 2.486 157 C HA 0.216 4.677 4.460 0.003 0.000 0.279 157 C C 2.816 177.895 174.990 0.148 0.000 1.302 157 C CA 0.101 59.255 59.018 0.228 0.000 1.720 157 C CB -0.785 27.136 27.740 0.302 0.000 2.030 157 C HN 0.460 nan 8.230 nan 0.000 0.490 158 I N 1.604 122.256 120.570 0.137 0.000 2.252 158 I HA -0.172 3.999 4.170 0.003 0.000 0.245 158 I C 2.649 178.776 176.117 0.015 0.000 1.102 158 I CA 1.665 62.923 61.300 -0.071 0.000 1.385 158 I CB -0.536 37.463 38.000 -0.001 0.000 1.064 158 I HN 0.246 nan 8.210 nan 0.000 0.414 159 A N 0.544 123.477 122.820 0.189 0.000 2.168 159 A HA -0.034 4.288 4.320 0.003 0.000 0.215 159 A C 2.261 179.973 177.584 0.213 0.000 1.152 159 A CA 0.731 52.924 52.037 0.261 0.000 0.716 159 A CB -0.584 18.621 19.000 0.342 0.000 0.794 159 A HN 0.368 nan 8.150 nan 0.000 0.465 160 L N -1.464 119.888 121.223 0.215 0.000 2.012 160 L HA -0.204 4.138 4.340 0.003 0.000 0.210 160 L C 2.440 179.354 176.870 0.073 0.000 1.073 160 L CA 2.020 56.970 54.840 0.183 0.000 0.748 160 L CB -0.138 42.049 42.059 0.213 0.000 0.891 160 L HN 0.426 nan 8.230 nan 0.000 0.431 161 E N -1.899 118.309 120.200 0.013 0.000 2.453 161 E HA 0.104 4.456 4.350 0.003 0.000 0.211 161 E C -0.180 176.408 176.600 -0.021 0.000 0.897 161 E CA -0.225 56.167 56.400 -0.012 0.000 1.063 161 E CB 0.684 30.366 29.700 -0.030 0.000 1.080 161 E HN 0.303 nan 8.360 nan 0.000 0.512 162 N N 0.956 119.629 118.700 -0.045 0.000 2.426 162 N HA 0.118 4.860 4.740 0.003 0.000 0.275 162 N C -1.034 174.384 175.510 -0.154 0.000 1.019 162 N CA -0.017 52.998 53.050 -0.057 0.000 0.941 162 N CB 1.845 40.273 38.487 -0.098 0.000 1.123 162 N HN -0.091 nan 8.380 nan 0.000 0.486 163 S N 2.114 117.727 115.700 -0.146 0.000 2.456 163 S HA 0.441 4.912 4.470 0.003 0.000 0.316 163 S C 0.118 174.664 174.600 -0.090 0.000 1.089 163 S CA -0.675 57.481 58.200 -0.073 0.000 1.101 163 S CB 0.158 63.343 63.200 -0.025 0.000 0.995 163 S HN 0.384 nan 8.310 nan 0.000 0.468 164 F N 3.447 123.565 119.950 0.279 0.000 2.714 164 F HA 0.179 4.707 4.527 0.003 0.000 0.294 164 F C 2.042 177.957 175.800 0.191 0.000 1.120 164 F CA 0.191 58.382 58.000 0.319 0.000 1.398 164 F CB -0.262 38.943 39.000 0.342 0.000 1.120 164 F HN 0.744 nan 8.300 nan 0.000 0.589 165 N N 0.637 119.509 118.700 0.286 0.000 2.550 165 N HA -0.140 4.602 4.740 0.003 0.000 0.186 165 N C 1.836 177.389 175.510 0.070 0.000 1.110 165 N CA 0.220 53.366 53.050 0.161 0.000 0.912 165 N CB -0.211 38.336 38.487 0.100 0.000 0.968 165 N HN 0.262 nan 8.380 nan 0.000 0.448 166 R N 1.238 121.773 120.500 0.058 0.000 2.276 166 R HA 0.024 4.366 4.340 0.003 0.000 0.196 166 R C 1.118 177.412 176.300 -0.010 0.000 0.961 166 R CA 0.647 56.738 56.100 -0.016 0.000 1.024 166 R CB 0.325 30.589 30.300 -0.060 0.000 0.940 166 R HN 0.350 nan 8.270 nan 0.000 0.480 167 V N -3.734 116.221 119.914 0.069 0.000 3.319 167 V HA 0.464 4.586 4.120 0.003 0.000 0.317 167 V C 0.775 176.925 176.094 0.093 0.000 1.411 167 V CA 0.356 62.699 62.300 0.072 0.000 1.112 167 V CB 0.433 32.347 31.823 0.152 0.000 1.031 167 V HN 0.295 nan 8.190 nan 0.000 0.448 168 G N 0.852 109.701 108.800 0.081 0.000 2.179 168 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 168 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 168 G C 0.007 174.965 174.900 0.096 0.000 0.977 168 G CA 0.497 45.632 45.100 0.058 0.000 0.641 168 G HN 0.583 nan 8.290 nan 0.000 0.533 169 L N 0.379 121.712 121.223 0.182 0.000 2.421 169 L HA 0.597 4.939 4.340 0.003 0.000 0.263 169 L C 0.490 177.461 176.870 0.167 0.000 1.122 169 L CA -0.884 54.071 54.840 0.192 0.000 0.804 169 L CB 0.760 43.000 42.059 0.303 0.000 1.150 169 L HN 0.127 nan 8.230 nan 0.000 0.457 170 D N -0.955 119.496 120.400 0.086 0.000 2.312 170 D HA 0.054 4.695 4.640 0.003 0.000 0.248 170 D C 1.107 177.419 176.300 0.019 0.000 1.086 170 D CA -0.217 53.805 54.000 0.037 0.000 0.948 170 D CB 0.845 41.623 40.800 -0.036 0.000 1.162 170 D HN 0.544 nan 8.370 nan 0.000 0.446 171 H N 1.787 120.890 119.070 0.056 0.000 2.524 171 H HA -0.051 4.507 4.556 0.003 0.000 0.282 171 H C 1.614 176.905 175.328 -0.061 0.000 1.016 171 H CA 1.269 57.325 56.048 0.014 0.000 1.270 171 H CB -0.565 29.256 29.762 0.099 0.000 1.394 171 H HN 0.216 nan 8.280 nan 0.000 0.568 172 V N 0.787 120.405 119.914 -0.492 0.000 2.982 172 V HA -0.233 3.888 4.120 0.003 0.000 0.265 172 V C 2.544 178.506 176.094 -0.220 0.000 1.122 172 V CA 1.255 63.360 62.300 -0.325 0.000 1.143 172 V CB -1.345 30.317 31.823 -0.267 0.000 0.726 172 V HN 0.408 nan 8.190 nan 0.000 0.507 173 L N -1.094 119.974 121.223 -0.258 0.000 2.141 173 L HA 0.034 4.376 4.340 0.003 0.000 0.209 173 L C 2.237 178.841 176.870 -0.444 0.000 1.094 173 L CA 1.720 56.355 54.840 -0.343 0.000 0.763 173 L CB -1.007 40.827 42.059 -0.374 0.000 0.908 173 L HN 0.231 nan 8.230 nan 0.000 0.437 174 L N -0.684 120.312 121.223 -0.379 0.000 2.141 174 L HA -0.106 4.236 4.340 0.003 0.000 0.209 174 L C 2.581 179.323 176.870 -0.213 0.000 1.094 174 L CA 0.600 55.258 54.840 -0.303 0.000 0.763 174 L CB -0.530 41.443 42.059 -0.143 0.000 0.908 174 L HN 0.178 nan 8.230 nan 0.000 0.437 175 V N 0.179 120.002 119.914 -0.151 0.000 2.343 175 V HA -0.308 3.814 4.120 0.003 0.000 0.247 175 V C 2.582 178.594 176.094 -0.137 0.000 1.051 175 V CA 1.858 64.096 62.300 -0.104 0.000 1.036 175 V CB -0.522 31.268 31.823 -0.056 0.000 0.654 175 V HN 0.453 nan 8.190 nan 0.000 0.451 176 K N -0.037 120.250 120.400 -0.189 0.000 2.057 176 K HA -0.144 4.178 4.320 0.003 0.000 0.207 176 K C 2.051 178.492 176.600 -0.264 0.000 1.049 176 K CA 1.581 57.748 56.287 -0.200 0.000 0.931 176 K CB -0.099 32.267 32.500 -0.224 0.000 0.714 176 K HN 0.353 nan 8.250 nan 0.000 0.440 177 V N 1.276 120.953 119.914 -0.395 0.000 2.358 177 V HA -0.205 3.917 4.120 0.003 0.000 0.246 177 V C 2.463 178.421 176.094 -0.226 0.000 1.047 177 V CA 1.859 63.892 62.300 -0.446 0.000 1.035 177 V CB -0.631 30.767 31.823 -0.709 0.000 0.658 177 V HN 0.469 nan 8.190 nan 0.000 0.452 178 A N -0.144 122.571 122.820 -0.176 0.000 1.835 178 A HA -0.213 4.109 4.320 0.003 0.000 0.215 178 A C 2.507 180.046 177.584 -0.076 0.000 1.199 178 A CA 2.301 54.275 52.037 -0.104 0.000 0.615 178 A CB -1.026 17.922 19.000 -0.087 0.000 0.838 178 A HN 0.468 nan 8.150 nan 0.000 0.444 179 S N -0.357 115.301 115.700 -0.071 0.000 2.380 179 S HA -0.186 4.285 4.470 0.003 0.000 0.229 179 S C 2.056 176.629 174.600 -0.045 0.000 1.043 179 S CA 1.990 60.164 58.200 -0.042 0.000 1.038 179 S CB -0.720 62.459 63.200 -0.035 0.000 0.872 179 S HN 0.722 nan 8.310 nan 0.000 0.456 180 T N 2.263 116.772 114.554 -0.075 0.000 2.684 180 T HA -0.103 4.249 4.350 0.003 0.000 0.267 180 T C 2.129 176.803 174.700 -0.044 0.000 1.036 180 T CA 1.327 63.389 62.100 -0.063 0.000 1.148 180 T CB -0.617 68.193 68.868 -0.096 0.000 0.863 180 T HN 0.490 nan 8.240 nan 0.000 0.436 181 A N 1.054 123.843 122.820 -0.052 0.000 1.851 181 A HA -0.096 4.226 4.320 0.003 0.000 0.216 181 A C 2.620 180.187 177.584 -0.028 0.000 1.195 181 A CA 1.809 53.825 52.037 -0.035 0.000 0.622 181 A CB -1.212 17.768 19.000 -0.033 0.000 0.831 181 A HN 0.332 nan 8.150 nan 0.000 0.444 182 V N -0.460 119.437 119.914 -0.027 0.000 2.287 182 V HA -0.237 3.885 4.120 0.003 0.000 0.248 182 V C 2.580 178.669 176.094 -0.007 0.000 1.053 182 V CA 2.041 64.328 62.300 -0.021 0.000 1.027 182 V CB -0.771 31.045 31.823 -0.012 0.000 0.646 182 V HN 0.368 nan 8.190 nan 0.000 0.447 183 V N 0.100 120.015 119.914 0.001 0.000 2.427 183 V HA -0.226 3.895 4.120 0.003 0.000 0.248 183 V C 2.656 178.764 176.094 0.023 0.000 1.051 183 V CA 1.903 64.215 62.300 0.020 0.000 1.048 183 V CB -0.963 30.874 31.823 0.023 0.000 0.666 183 V HN 0.564 nan 8.190 nan 0.000 0.456 184 A N -0.766 122.059 122.820 0.007 0.000 1.933 184 A HA -0.137 4.185 4.320 0.003 0.000 0.218 184 A C 1.653 179.239 177.584 0.003 0.000 1.175 184 A CA 1.054 53.096 52.037 0.008 0.000 0.628 184 A CB -0.285 18.712 19.000 -0.006 0.000 0.814 184 A HN 0.504 nan 8.150 nan 0.000 0.444 188 G N 1.628 110.431 108.800 0.005 0.000 2.147 188 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 188 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 188 G C 0.252 175.151 174.900 -0.002 0.000 1.005 188 G CA 0.397 45.495 45.100 -0.004 0.000 0.713 188 G HN 0.201 nan 8.290 nan 0.000 0.515 189 L N 0.964 122.188 121.223 0.002 0.000 2.473 189 L HA 0.415 4.757 4.340 0.003 0.000 0.268 189 L C 1.749 178.614 176.870 -0.008 0.000 1.215 189 L CA 0.214 55.054 54.840 0.001 0.000 0.823 189 L CB 0.183 42.243 42.059 0.003 0.000 1.099 189 L HN 0.455 nan 8.230 nan 0.000 0.483 190 T N -1.585 112.964 114.554 -0.008 0.000 2.788 190 T HA 0.110 4.462 4.350 0.003 0.000 0.287 190 T C 1.057 175.742 174.700 -0.025 0.000 1.007 190 T CA -0.489 61.604 62.100 -0.012 0.000 1.005 190 T CB 0.960 69.824 68.868 -0.006 0.000 1.012 190 T HN 0.676 nan 8.240 nan 0.000 0.530 191 R N 0.029 120.514 120.500 -0.026 0.000 2.152 191 R HA -0.110 4.232 4.340 0.003 0.000 0.232 191 R C 2.083 178.339 176.300 -0.073 0.000 1.117 191 R CA 1.263 57.337 56.100 -0.043 0.000 0.981 191 R CB -0.152 30.132 30.300 -0.026 0.000 0.870 191 R HN 0.681 nan 8.270 nan 0.000 0.451 192 E N 0.820 120.994 120.200 -0.043 0.000 2.028 192 E HA -0.154 4.198 4.350 0.003 0.000 0.190 192 E C 1.816 178.378 176.600 -0.065 0.000 0.984 192 E CA 1.297 57.671 56.400 -0.043 0.000 0.800 192 E CB -0.096 29.613 29.700 0.016 0.000 0.758 192 E HN 0.475 nan 8.360 nan 0.000 0.448 193 E N 0.548 120.728 120.200 -0.033 0.000 2.085 193 E HA -0.172 4.180 4.350 0.003 0.000 0.194 193 E C 2.249 178.822 176.600 -0.046 0.000 0.994 193 E CA 0.972 57.359 56.400 -0.023 0.000 0.801 193 E CB -0.207 29.490 29.700 -0.006 0.000 0.743 193 E HN 0.272 nan 8.360 nan 0.000 0.453 194 I N 0.850 121.381 120.570 -0.065 0.000 2.315 194 I HA -0.260 3.912 4.170 0.003 0.000 0.248 194 I C 2.348 178.386 176.117 -0.132 0.000 1.117 194 I CA 0.849 62.105 61.300 -0.073 0.000 1.404 194 I CB -0.235 37.726 38.000 -0.065 0.000 1.071 194 I HN 0.102 nan 8.210 nan 0.000 0.419 195 L N 0.616 121.683 121.223 -0.259 0.000 2.017 195 L HA -0.239 4.102 4.340 0.003 0.000 0.208 195 L C 2.191 178.822 176.870 -0.398 0.000 1.073 195 L CA 1.950 56.458 54.840 -0.553 0.000 0.745 195 L CB -0.812 40.568 42.059 -1.132 0.000 0.894 195 L HN 0.319 nan 8.230 nan 0.000 0.432 196 N N -0.231 118.353 118.700 -0.194 0.000 2.094 196 N HA -0.226 4.516 4.740 0.003 0.000 0.191 196 N C 1.914 177.468 175.510 0.073 0.000 1.023 196 N CA 1.117 54.194 53.050 0.046 0.000 0.857 196 N CB -0.243 38.271 38.487 0.044 0.000 1.013 196 N HN 0.356 nan 8.380 nan 0.000 0.426 197 A N 0.928 123.759 122.820 0.018 0.000 1.865 197 A HA -0.134 4.188 4.320 0.003 0.000 0.217 197 A C 2.430 180.040 177.584 0.043 0.000 1.191 197 A CA 1.445 53.500 52.037 0.030 0.000 0.623 197 A CB -0.925 18.076 19.000 0.000 0.000 0.826 197 A HN 0.121 nan 8.150 nan 0.000 0.444 198 V N 1.077 121.012 119.914 0.036 0.000 2.407 198 V HA -0.240 3.882 4.120 0.003 0.000 0.248 198 V C 2.990 179.225 176.094 0.235 0.000 1.055 198 V CA 2.310 64.659 62.300 0.081 0.000 1.049 198 V CB -1.021 30.870 31.823 0.114 0.000 0.662 198 V HN 0.834 nan 8.190 nan 0.000 0.455 199 S N 0.423 116.302 115.700 0.298 0.000 2.368 199 S HA -0.180 4.292 4.470 0.003 0.000 0.225 199 S C 2.003 176.825 174.600 0.371 0.000 1.030 199 S CA 1.509 59.974 58.200 0.442 0.000 0.999 199 S CB -0.775 62.745 63.200 0.534 0.000 0.844 199 S HN 0.493 nan 8.310 nan 0.000 0.459 200 L N 1.540 122.940 121.223 0.295 0.000 2.081 200 L HA -0.141 4.201 4.340 0.003 0.000 0.212 200 L C 3.169 180.088 176.870 0.081 0.000 1.080 200 L CA 1.314 56.284 54.840 0.217 0.000 0.754 200 L CB -0.831 41.331 42.059 0.171 0.000 0.893 200 L HN 0.516 nan 8.230 nan 0.000 0.433 201 A N -0.977 121.836 122.820 -0.010 0.000 1.930 201 A HA -0.213 4.109 4.320 0.003 0.000 0.217 201 A C 1.892 179.307 177.584 -0.281 0.000 1.175 201 A CA 1.300 53.217 52.037 -0.199 0.000 0.627 201 A CB -0.816 17.971 19.000 -0.355 0.000 0.815 201 A HN 0.540 nan 8.150 nan 0.000 0.443 202 W N -1.112 120.143 121.300 -0.075 0.000 2.476 202 W HA 0.030 4.692 4.660 0.003 0.000 0.281 202 W C 2.032 178.508 176.519 -0.071 0.000 1.230 202 W CA 0.737 57.972 57.345 -0.183 0.000 1.287 202 W CB -0.016 29.351 29.460 -0.155 0.000 1.108 202 W HN 0.100 nan 8.180 nan 0.000 0.567 203 V N -0.353 119.689 119.914 0.214 0.000 2.951 203 V HA -0.099 4.023 4.120 0.003 0.000 0.255 203 V C 0.544 176.688 176.094 0.083 0.000 1.088 203 V CA 0.826 63.209 62.300 0.139 0.000 1.109 203 V CB -0.692 31.139 31.823 0.014 0.000 0.724 203 V HN -0.093 nan 8.190 nan 0.000 0.471 204 D N -0.013 120.417 120.400 0.049 0.000 2.354 204 D HA 0.298 4.940 4.640 0.003 0.000 0.238 204 D C 0.812 177.147 176.300 0.059 0.000 1.250 204 D CA 0.941 54.954 54.000 0.022 0.000 0.911 204 D CB 0.698 41.483 40.800 -0.024 0.000 1.163 204 D HN 0.279 nan 8.370 nan 0.000 0.456 205 G N 0.307 109.138 108.800 0.052 0.000 2.569 205 G HA2 0.360 4.322 3.960 0.003 0.000 0.249 205 G HA3 0.360 4.322 3.960 0.003 0.000 0.249 205 G C -0.757 174.193 174.900 0.084 0.000 1.216 205 G CA -0.257 44.894 45.100 0.084 0.000 0.845 205 G HN 0.339 nan 8.290 nan 0.000 0.568 206 Q N 0.012 119.889 119.800 0.128 0.000 2.320 206 Q HA 0.390 4.731 4.340 0.003 0.000 0.268 206 Q C 0.328 176.395 176.000 0.111 0.000 1.023 206 Q CA -0.435 55.440 55.803 0.119 0.000 0.744 206 Q CB 1.527 30.404 28.738 0.231 0.000 1.246 206 Q HN 0.767 nan 8.270 nan 0.000 0.462 207 S N 2.307 118.058 115.700 0.085 0.000 2.572 207 S HA 0.332 4.804 4.470 0.003 0.000 0.267 207 S C 0.436 175.097 174.600 0.101 0.000 1.361 207 S CA -0.437 57.829 58.200 0.110 0.000 1.009 207 S CB 0.513 63.794 63.200 0.135 0.000 0.888 207 S HN 0.567 nan 8.310 nan 0.000 0.553 208 L N 0.707 121.987 121.223 0.095 0.000 2.543 208 L HA 0.454 4.796 4.340 0.003 0.000 0.231 208 L C 1.775 178.529 176.870 -0.193 0.000 1.194 208 L CA -0.809 54.035 54.840 0.006 0.000 0.823 208 L CB 0.211 42.275 42.059 0.009 0.000 1.374 208 L HN 0.722 nan 8.230 nan 0.000 0.507 209 R N -1.146 119.199 120.500 -0.258 0.000 2.472 209 R HA 0.101 4.443 4.340 0.003 0.000 0.279 209 R C 1.478 177.501 176.300 -0.461 0.000 0.953 209 R CA 0.022 55.845 56.100 -0.462 0.000 1.088 209 R CB 0.250 30.508 30.300 -0.070 0.000 1.197 209 R HN 0.718 nan 8.270 nan 0.000 0.536 210 T N 0.810 115.169 114.554 -0.326 0.000 2.685 210 T HA -0.251 4.101 4.350 0.003 0.000 0.268 210 T C 1.468 176.083 174.700 -0.141 0.000 1.034 210 T CA 1.907 63.928 62.100 -0.131 0.000 1.149 210 T CB -0.401 68.456 68.868 -0.019 0.000 0.860 210 T HN 0.511 nan 8.240 nan 0.000 0.449 211 Y N 0.775 121.059 120.300 -0.027 0.000 2.632 211 Y HA 0.269 4.821 4.550 0.003 0.000 0.301 211 Y C 2.005 177.838 175.900 -0.111 0.000 1.172 211 Y CA -0.183 57.872 58.100 -0.074 0.000 1.328 211 Y CB -0.610 37.768 38.460 -0.136 0.000 1.016 211 Y HN 0.034 nan 8.280 nan 0.000 0.529 212 R N -0.388 119.929 120.500 -0.304 0.000 2.362 212 R HA 0.168 4.510 4.340 0.003 0.000 0.227 212 R C -0.389 175.620 176.300 -0.485 0.000 0.905 212 R CA 0.021 55.928 56.100 -0.320 0.000 1.067 212 R CB 0.170 30.227 30.300 -0.405 0.000 1.078 212 R HN 0.354 nan 8.270 nan 0.000 0.516 213 H N -0.620 118.393 119.070 -0.094 0.000 2.690 213 H HA 0.415 4.972 4.556 0.003 0.000 0.368 213 H C -0.490 174.810 175.328 -0.047 0.000 1.150 213 H CA -0.952 55.052 56.048 -0.072 0.000 1.174 213 H CB 1.928 31.636 29.762 -0.089 0.000 1.684 213 H HN 0.065 nan 8.280 nan 0.000 0.538 214 A N 2.703 125.577 122.820 0.089 0.000 2.386 214 A HA 0.243 4.565 4.320 0.003 0.000 0.248 214 A C -1.444 176.163 177.584 0.038 0.000 1.082 214 A CA -0.973 51.090 52.037 0.044 0.000 0.789 214 A CB -0.155 18.860 19.000 0.025 0.000 1.025 214 A HN 0.585 nan 8.150 nan 0.000 0.490 215 P HA 0.160 nan 4.420 nan 0.000 0.243 215 P C -0.455 176.864 177.300 0.032 0.000 1.672 215 P CA -0.013 63.102 63.100 0.025 0.000 1.000 215 P CB 0.130 31.840 31.700 0.018 0.000 1.562 216 N N -0.109 118.615 118.700 0.040 0.000 2.234 216 N HA 0.043 4.785 4.740 0.003 0.000 0.227 216 N C -0.162 175.382 175.510 0.057 0.000 1.151 216 N CA 0.082 53.163 53.050 0.051 0.000 0.865 216 N CB 0.451 38.973 38.487 0.058 0.000 1.066 216 N HN 0.028 nan 8.380 nan 0.000 0.515 217 T N 1.184 115.760 114.554 0.035 0.000 2.736 217 T HA 0.264 4.616 4.350 0.003 0.000 0.275 217 T C 0.851 175.569 174.700 0.030 0.000 0.962 217 T CA 0.078 62.190 62.100 0.020 0.000 1.214 217 T CB 0.575 69.441 68.868 -0.004 0.000 0.904 217 T HN 0.221 nan 8.240 nan 0.000 0.529 218 G N 1.709 110.537 108.800 0.046 0.000 2.816 218 G HA2 0.496 4.457 3.960 0.003 0.000 0.288 218 G HA3 0.496 4.457 3.960 0.003 0.000 0.288 218 G C 0.987 175.855 174.900 -0.053 0.000 1.334 218 G CA -0.489 44.626 45.100 0.025 0.000 0.978 218 G HN 0.510 nan 8.290 nan 0.000 0.493 219 T N -1.979 112.550 114.554 -0.041 0.000 3.051 219 T HA -0.127 4.224 4.350 0.003 0.000 0.269 219 T C 1.976 176.484 174.700 -0.320 0.000 1.127 219 T CA 1.090 63.109 62.100 -0.135 0.000 1.107 219 T CB -0.059 68.879 68.868 0.118 0.000 0.898 219 T HN 0.492 nan 8.240 nan 0.000 0.517 220 R N 1.942 122.169 120.500 -0.455 0.000 2.193 220 R HA -0.062 4.280 4.340 0.003 0.000 0.229 220 R C 2.332 177.888 176.300 -1.240 0.000 1.110 220 R CA 1.102 56.386 56.100 -1.360 0.000 0.988 220 R CB -0.153 29.264 30.300 -1.471 0.000 0.871 220 R HN 0.371 nan 8.270 nan 0.000 0.458 221 K N -0.192 119.880 120.400 -0.547 0.000 2.504 221 K HA 0.041 4.363 4.320 0.003 0.000 0.195 221 K C 0.881 177.280 176.600 -0.334 0.000 1.036 221 K CA 1.283 57.446 56.287 -0.207 0.000 0.984 221 K CB 0.247 32.766 32.500 0.032 0.000 0.788 221 K HN 0.079 nan 8.250 nan 0.000 0.488 222 S N 0.656 116.033 115.700 -0.539 0.000 2.470 222 S HA 0.061 4.533 4.470 0.003 0.000 0.222 222 S C 1.179 175.642 174.600 -0.228 0.000 1.024 222 S CA 0.362 58.205 58.200 -0.596 0.000 0.931 222 S CB -0.180 62.168 63.200 -1.420 0.000 0.791 222 S HN 0.677 nan 8.310 nan 0.000 0.513 223 W N 0.684 121.890 121.300 -0.157 0.000 3.008 223 W HA 0.599 5.261 4.660 0.003 0.000 0.355 223 W C 1.313 177.826 176.519 -0.009 0.000 1.095 223 W CA 0.200 57.545 57.345 -0.000 0.000 1.738 223 W CB -0.536 29.044 29.460 0.201 0.000 1.091 223 W HN 0.180 nan 8.180 nan 0.000 0.574 224 A N 2.265 124.866 122.820 -0.365 0.000 1.908 224 A HA -0.058 4.264 4.320 0.003 0.000 0.218 224 A C 2.336 179.889 177.584 -0.052 0.000 1.181 224 A CA 3.146 54.987 52.037 -0.327 0.000 0.627 224 A CB -0.964 17.815 19.000 -0.368 0.000 0.818 224 A HN 0.309 nan 8.150 nan 0.000 0.445 225 A N -0.707 122.092 122.820 -0.035 0.000 1.897 225 A HA 0.202 4.524 4.320 0.003 0.000 0.215 225 A C 2.415 180.032 177.584 0.056 0.000 1.181 225 A CA 1.705 53.742 52.037 -0.001 0.000 0.620 225 A CB -1.348 17.670 19.000 0.029 0.000 0.821 225 A HN 0.774 nan 8.150 nan 0.000 0.443 226 G N -0.440 108.405 108.800 0.074 0.000 2.448 226 G HA2 -0.258 3.703 3.960 0.003 0.000 0.219 226 G HA3 -0.258 3.703 3.960 0.003 0.000 0.219 226 G C 1.234 176.278 174.900 0.239 0.000 1.127 226 G CA 1.466 46.587 45.100 0.036 0.000 0.766 226 G HN 0.577 nan 8.290 nan 0.000 0.552 227 D N 0.111 120.757 120.400 0.412 0.000 2.213 227 D HA 0.190 4.832 4.640 0.003 0.000 0.205 227 D C 2.638 179.065 176.300 0.212 0.000 0.961 227 D CA 1.064 55.355 54.000 0.486 0.000 0.853 227 D CB -0.184 40.972 40.800 0.594 0.000 0.967 227 D HN 0.191 nan 8.370 nan 0.000 0.496 228 A N -0.537 122.355 122.820 0.120 0.000 1.873 228 A HA -0.123 4.199 4.320 0.003 0.000 0.215 228 A C 2.370 179.960 177.584 0.010 0.000 1.186 228 A CA 2.099 54.151 52.037 0.024 0.000 0.616 228 A CB -1.263 17.715 19.000 -0.037 0.000 0.823 228 A HN 0.314 nan 8.150 nan 0.000 0.442 229 T N -1.314 113.257 114.554 0.028 0.000 2.867 229 T HA -0.108 4.244 4.350 0.003 0.000 0.268 229 T C 2.151 176.872 174.700 0.034 0.000 1.057 229 T CA 2.002 64.112 62.100 0.016 0.000 1.136 229 T CB -0.354 68.528 68.868 0.024 0.000 0.874 229 T HN 0.468 nan 8.240 nan 0.000 0.466 230 S N 0.290 116.040 115.700 0.082 0.000 2.368 230 S HA -0.051 4.421 4.470 0.003 0.000 0.224 230 S C 2.321 176.939 174.600 0.030 0.000 1.029 230 S CA 0.725 58.975 58.200 0.083 0.000 0.988 230 S CB -0.414 62.894 63.200 0.180 0.000 0.838 230 S HN 0.335 nan 8.310 nan 0.000 0.462 231 R N 1.185 121.701 120.500 0.027 0.000 2.105 231 R HA 0.018 4.360 4.340 0.003 0.000 0.239 231 R C 2.362 178.648 176.300 -0.023 0.000 1.135 231 R CA 1.496 57.593 56.100 -0.005 0.000 0.967 231 R CB -1.305 28.990 30.300 -0.009 0.000 0.861 231 R HN 0.507 nan 8.270 nan 0.000 0.442 232 A N -0.015 122.787 122.820 -0.030 0.000 1.908 232 A HA -0.124 4.198 4.320 0.003 0.000 0.218 232 A C 2.414 179.983 177.584 -0.024 0.000 1.181 232 A CA 1.717 53.728 52.037 -0.042 0.000 0.627 232 A CB -0.635 18.335 19.000 -0.051 0.000 0.818 232 A HN 0.164 nan 8.150 nan 0.000 0.445 233 V N -0.130 119.774 119.914 -0.015 0.000 2.490 233 V HA -0.213 3.909 4.120 0.003 0.000 0.250 233 V C 2.655 178.731 176.094 -0.030 0.000 1.061 233 V CA 2.087 64.377 62.300 -0.016 0.000 1.064 233 V CB -0.784 31.025 31.823 -0.023 0.000 0.670 233 V HN 0.530 nan 8.190 nan 0.000 0.461 234 R N -0.382 120.098 120.500 -0.033 0.000 2.075 234 R HA 0.007 4.349 4.340 0.003 0.000 0.226 234 R C 2.258 178.548 176.300 -0.016 0.000 1.114 234 R CA 1.141 57.220 56.100 -0.036 0.000 0.972 234 R CB -0.211 30.067 30.300 -0.038 0.000 0.869 234 R HN 0.439 nan 8.270 nan 0.000 0.437 235 L N 0.047 121.264 121.223 -0.011 0.000 2.056 235 L HA -0.116 4.226 4.340 0.003 0.000 0.207 235 L C 2.681 179.559 176.870 0.012 0.000 1.078 235 L CA 1.304 56.146 54.840 0.004 0.000 0.749 235 L CB -0.551 41.504 42.059 -0.006 0.000 0.901 235 L HN 0.199 nan 8.230 nan 0.000 0.433 236 A N 0.022 122.845 122.820 0.005 0.000 1.902 236 A HA -0.051 4.271 4.320 0.003 0.000 0.217 236 A C 1.500 179.102 177.584 0.030 0.000 1.181 236 A CA 0.831 52.878 52.037 0.016 0.000 0.623 236 A CB -0.581 18.429 19.000 0.017 0.000 0.818 236 A HN 0.211 nan 8.150 nan 0.000 0.443 240 K N 1.345 121.768 120.400 0.038 0.000 2.097 240 K HA -0.136 4.186 4.320 0.003 0.000 0.206 240 K C 1.883 178.508 176.600 0.041 0.000 1.049 240 K CA 2.310 58.623 56.287 0.044 0.000 0.933 240 K CB -0.418 32.122 32.500 0.067 0.000 0.717 240 K HN 0.665 nan 8.250 nan 0.000 0.442 241 T N -3.069 111.509 114.554 0.040 0.000 3.118 241 T HA 0.108 4.460 4.350 0.003 0.000 0.260 241 T C 1.091 175.809 174.700 0.030 0.000 1.139 241 T CA 0.926 63.047 62.100 0.036 0.000 1.085 241 T CB -0.015 68.874 68.868 0.035 0.000 0.934 241 T HN 0.345 nan 8.240 nan 0.000 0.518 242 G N 0.440 109.257 108.800 0.028 0.000 2.141 242 G HA2 -0.164 3.798 3.960 0.003 0.000 0.195 242 G HA3 -0.164 3.798 3.960 0.003 0.000 0.195 242 G C -0.157 174.757 174.900 0.024 0.000 1.012 242 G CA -0.149 44.965 45.100 0.024 0.000 0.696 242 G HN 0.522 nan 8.290 nan 0.000 0.508 246 Y N 0.340 120.750 120.300 0.183 0.000 2.592 246 Y HA 0.385 4.938 4.550 0.004 0.000 0.354 246 Y C -1.746 174.131 175.900 -0.037 0.000 1.063 246 Y CA -1.782 56.349 58.100 0.052 0.000 1.205 246 Y CB 1.886 40.405 38.460 0.099 0.000 1.106 246 Y HN 0.332 nan 8.280 nan 0.000 0.649 247 P HA -0.278 nan 4.420 nan 0.000 0.222 247 P C 1.049 178.256 177.300 -0.155 0.000 1.157 247 P CA 2.509 65.172 63.100 -0.728 0.000 0.905 247 P CB 0.211 31.460 31.700 -0.751 0.000 0.792 248 S N -2.634 113.043 115.700 -0.039 0.000 2.573 248 S HA 0.495 4.967 4.470 0.003 0.000 0.244 248 S C 1.546 176.185 174.600 0.065 0.000 0.984 248 S CA 0.084 58.298 58.200 0.023 0.000 1.001 248 S CB -0.540 62.677 63.200 0.029 0.000 0.788 248 S HN 0.145 nan 8.310 nan 0.000 0.456 249 A N 1.688 124.583 122.820 0.126 0.000 2.104 249 A HA -0.095 4.227 4.320 0.003 0.000 0.223 249 A C 1.881 179.496 177.584 0.052 0.000 1.164 249 A CA 1.677 53.810 52.037 0.161 0.000 0.659 249 A CB -0.595 18.567 19.000 0.269 0.000 0.808 249 A HN 0.644 nan 8.150 nan 0.000 0.465 250 L N -2.039 119.108 121.223 -0.126 0.000 2.362 250 L HA 0.021 4.362 4.340 0.003 0.000 0.204 250 L C 2.553 179.230 176.870 -0.322 0.000 1.060 250 L CA 1.264 55.842 54.840 -0.436 0.000 0.827 250 L CB -0.061 41.477 42.059 -0.868 0.000 1.027 250 L HN 0.493 nan 8.230 nan 0.000 0.474 251 T N -2.249 112.258 114.554 -0.078 0.000 3.107 251 T HA 0.305 4.657 4.350 0.003 0.000 0.249 251 T C 0.914 175.669 174.700 0.091 0.000 1.096 251 T CA 0.119 62.281 62.100 0.103 0.000 1.012 251 T CB -0.148 68.789 68.868 0.115 0.000 0.977 251 T HN 0.136 nan 8.240 nan 0.000 0.527 252 A N 3.266 126.135 122.820 0.081 0.000 2.573 252 A HA 0.309 4.631 4.320 0.003 0.000 0.250 252 A C -0.594 177.030 177.584 0.065 0.000 1.049 252 A CA -0.851 51.247 52.037 0.103 0.000 0.767 252 A CB -0.197 18.904 19.000 0.169 0.000 0.965 252 A HN 0.235 nan 8.150 nan 0.000 0.514 253 P HA -0.234 nan 4.420 nan 0.000 0.222 253 P C 1.096 178.302 177.300 -0.156 0.000 1.159 253 P CA 2.252 65.327 63.100 -0.042 0.000 0.920 253 P CB 0.131 31.814 31.700 -0.029 0.000 0.793 254 V N -5.381 114.333 119.914 -0.333 0.000 3.539 254 V HA 0.127 4.248 4.120 0.003 0.000 0.262 254 V C 1.085 176.794 176.094 -0.641 0.000 1.381 254 V CA 0.304 62.218 62.300 -0.643 0.000 1.060 254 V CB -0.590 30.577 31.823 -1.093 0.000 0.842 254 V HN 0.106 nan 8.190 nan 0.000 0.445 255 W N 1.352 122.672 121.300 0.034 0.000 3.220 255 W HA 0.611 5.273 4.660 0.003 0.000 0.328 255 W C 1.388 177.941 176.519 0.056 0.000 1.205 255 W CA -0.006 57.361 57.345 0.038 0.000 1.773 255 W CB -0.050 29.427 29.460 0.029 0.000 1.086 255 W HN 0.184 nan 8.180 nan 0.000 0.622 256 G N 0.285 109.202 108.800 0.194 0.000 2.606 256 G HA2 0.064 4.026 3.960 0.003 0.000 0.252 256 G HA3 0.064 4.026 3.960 0.003 0.000 0.252 256 G C 0.123 175.125 174.900 0.170 0.000 1.206 256 G CA -0.479 44.721 45.100 0.166 0.000 0.861 256 G HN 0.115 nan 8.290 nan 0.000 0.561 257 F N 0.795 120.752 119.950 0.010 0.000 2.091 257 F HA -0.169 4.359 4.527 0.003 0.000 0.299 257 F C 2.337 178.208 175.800 0.119 0.000 1.103 257 F CA 1.681 59.710 58.000 0.049 0.000 1.228 257 F CB -0.258 38.735 39.000 -0.012 0.000 0.984 257 F HN 0.452 nan 8.300 nan 0.000 0.477 258 Y N 1.107 121.424 120.300 0.028 0.000 2.081 258 Y HA -0.285 4.267 4.550 0.003 0.000 0.280 258 Y C 2.577 178.454 175.900 -0.039 0.000 1.163 258 Y CA 1.662 59.754 58.100 -0.014 0.000 1.135 258 Y CB -1.317 37.126 38.460 -0.028 0.000 0.970 258 Y HN 0.160 nan 8.280 nan 0.000 0.498 259 D N -0.825 119.647 120.400 0.120 0.000 2.103 259 D HA -0.104 4.538 4.640 0.003 0.000 0.199 259 D C 2.416 178.697 176.300 -0.031 0.000 0.978 259 D CA 1.326 55.331 54.000 0.008 0.000 0.829 259 D CB -0.536 40.240 40.800 -0.039 0.000 0.981 259 D HN 0.189 nan 8.370 nan 0.000 0.464 260 V N 1.192 121.093 119.914 -0.021 0.000 2.343 260 V HA -0.169 3.953 4.120 0.003 0.000 0.247 260 V C 2.181 178.241 176.094 -0.056 0.000 1.051 260 V CA 2.191 64.482 62.300 -0.014 0.000 1.036 260 V CB -0.344 31.518 31.823 0.065 0.000 0.654 260 V HN 0.278 nan 8.190 nan 0.000 0.451 261 S N -3.115 112.479 115.700 -0.176 0.000 2.728 261 S HA 0.221 4.693 4.470 0.003 0.000 0.257 261 S C 0.896 175.434 174.600 -0.103 0.000 1.060 261 S CA -0.212 57.878 58.200 -0.183 0.000 1.126 261 S CB 0.027 63.076 63.200 -0.251 0.000 1.099 261 S HN 0.317 nan 8.310 nan 0.000 0.617 262 F N 2.993 122.750 119.950 -0.322 0.000 2.641 262 F HA 0.523 5.052 4.527 0.003 0.000 0.302 262 F C 0.450 176.191 175.800 -0.099 0.000 1.098 262 F CA -0.738 57.176 58.000 -0.143 0.000 1.318 262 F CB -0.388 38.590 39.000 -0.036 0.000 1.035 262 F HN 0.084 nan 8.300 nan 0.000 0.551 263 K N 0.300 120.631 120.400 -0.114 0.000 3.161 263 K HA -0.186 4.135 4.320 0.003 0.000 0.270 263 K C 0.970 177.465 176.600 -0.175 0.000 1.115 263 K CA 0.411 56.597 56.287 -0.168 0.000 0.789 263 K CB -1.870 30.488 32.500 -0.237 0.000 1.256 263 K HN 0.575 nan 8.250 nan 0.000 0.492 264 G N -0.149 108.589 108.800 -0.104 0.000 2.233 264 G HA2 -0.345 3.617 3.960 0.003 0.000 0.270 264 G HA3 -0.345 3.617 3.960 0.003 0.000 0.270 264 G C 0.255 175.054 174.900 -0.168 0.000 1.011 264 G CA 1.224 46.263 45.100 -0.101 0.000 0.762 264 G HN 0.502 nan 8.290 nan 0.000 0.511 265 E N -0.749 119.305 120.200 -0.244 0.000 3.232 265 E HA 0.744 5.096 4.350 0.003 0.000 0.248 265 E C 0.118 176.476 176.600 -0.404 0.000 1.048 265 E CA -0.165 56.030 56.400 -0.342 0.000 1.204 265 E CB 1.314 30.648 29.700 -0.611 0.000 1.535 265 E HN 0.242 nan 8.360 nan 0.000 0.567 266 S N -0.873 114.619 115.700 -0.347 0.000 2.596 266 S HA 0.480 4.952 4.470 0.003 0.000 0.270 266 S C -1.572 173.012 174.600 -0.025 0.000 1.155 266 S CA -0.676 57.086 58.200 -0.731 0.000 0.827 266 S CB 0.331 63.204 63.200 -0.544 0.000 1.130 266 S HN 0.244 nan 8.310 nan 0.000 0.467 267 F N 2.649 122.648 119.950 0.081 0.000 2.467 267 F HA 0.493 5.022 4.527 0.003 0.000 0.362 267 F C 1.036 176.898 175.800 0.104 0.000 1.090 267 F CA -0.407 57.677 58.000 0.140 0.000 1.202 267 F CB 0.379 39.495 39.000 0.195 0.000 1.113 267 F HN 0.387 nan 8.300 nan 0.000 0.541 268 R N 3.032 123.609 120.500 0.128 0.000 2.460 268 R HA 0.624 4.966 4.340 0.003 0.000 0.303 268 R C -1.575 174.626 176.300 -0.165 0.000 0.968 268 R CA -0.581 55.575 56.100 0.093 0.000 0.889 268 R CB 1.175 31.508 30.300 0.054 0.000 1.123 268 R HN 0.315 nan 8.270 nan 0.000 0.455 269 F N 1.281 121.261 119.950 0.050 0.000 2.507 269 F HA 0.191 4.721 4.527 0.004 0.000 0.328 269 F C 1.068 176.853 175.800 -0.025 0.000 1.136 269 F CA -0.875 57.123 58.000 -0.004 0.000 0.930 269 F CB 2.115 41.070 39.000 -0.075 0.000 1.166 269 F HN 0.540 nan 8.300 nan 0.000 0.436 270 Q N 2.762 122.628 119.800 0.109 0.000 2.403 270 Q HA 0.239 4.581 4.340 0.003 0.000 0.203 270 Q C -0.250 175.760 176.000 0.018 0.000 0.932 270 Q CA 0.157 55.991 55.803 0.052 0.000 0.945 270 Q CB 0.548 29.304 28.738 0.030 0.000 1.045 270 Q HN 0.728 nan 8.270 nan 0.000 0.511 271 R N -0.970 119.546 120.500 0.027 0.000 2.739 271 R HA 0.416 4.758 4.340 0.003 0.000 0.266 271 R C -3.265 172.962 176.300 -0.121 0.000 1.044 271 R CA -1.506 54.562 56.100 -0.053 0.000 0.885 271 R CB -0.032 30.208 30.300 -0.101 0.000 1.260 271 R HN -0.133 nan 8.270 nan 0.000 0.477 272 P HA 0.152 nan 4.420 nan 0.000 0.275 272 P C -0.912 176.169 177.300 -0.365 0.000 1.266 272 P CA -0.341 62.557 63.100 -0.335 0.000 0.793 272 P CB 0.354 31.942 31.700 -0.187 0.000 1.074 273 Y N -0.882 119.223 120.300 -0.325 0.000 2.377 273 Y HA 0.457 5.009 4.550 0.003 0.000 0.330 273 Y C 1.568 177.065 175.900 -0.673 0.000 1.108 273 Y CA 0.968 58.663 58.100 -0.676 0.000 1.308 273 Y CB 0.364 37.981 38.460 -1.405 0.000 1.216 273 Y HN 0.600 nan 8.280 nan 0.000 0.518 274 G N 0.313 108.897 108.800 -0.361 0.000 3.495 274 G HA2 0.339 4.301 3.960 0.003 0.000 0.178 274 G HA3 0.339 4.301 3.960 0.003 0.000 0.178 274 G C -0.289 174.567 174.900 -0.073 0.000 1.262 274 G CA -0.072 44.844 45.100 -0.308 0.000 1.096 274 G HN 0.624 nan 8.290 nan 0.000 0.727 275 S N -1.197 114.551 115.700 0.080 0.000 3.093 275 S HA 0.190 4.661 4.470 0.003 0.000 0.251 275 S C 0.839 175.476 174.600 0.063 0.000 0.905 275 S CA -0.024 58.218 58.200 0.070 0.000 1.124 275 S CB 0.011 63.276 63.200 0.109 0.000 1.124 275 S HN 0.553 nan 8.310 nan 0.000 0.574 276 Y N 2.704 122.973 120.300 -0.052 0.000 2.200 276 Y HA 0.176 4.728 4.550 0.003 0.000 0.290 276 Y C 0.881 176.705 175.900 -0.127 0.000 1.137 276 Y CA 0.830 58.905 58.100 -0.042 0.000 1.163 276 Y CB -0.513 37.945 38.460 -0.003 0.000 0.988 276 Y HN 0.242 nan 8.280 nan 0.000 0.518 280 N N 1.412 119.974 118.700 -0.230 0.000 2.416 280 N HA 0.159 4.901 4.740 0.003 0.000 0.267 280 N C -0.334 175.097 175.510 -0.132 0.000 1.294 280 N CA 0.153 53.088 53.050 -0.192 0.000 0.891 280 N CB 2.189 40.563 38.487 -0.188 0.000 1.238 280 N HN -0.136 nan 8.380 nan 0.000 0.508 281 V N 1.519 121.304 119.914 -0.215 0.000 2.881 281 V HA 0.229 4.350 4.120 0.003 0.000 0.303 281 V C 0.663 176.474 176.094 -0.471 0.000 1.070 281 V CA -0.200 61.937 62.300 -0.271 0.000 1.074 281 V CB 1.449 33.042 31.823 -0.382 0.000 1.012 281 V HN 0.134 nan 8.190 nan 0.000 0.482 282 L N 3.548 124.509 121.223 -0.436 0.000 2.309 282 L HA 0.528 4.870 4.340 0.003 0.000 0.282 282 L C -0.961 175.775 176.870 -0.223 0.000 1.036 282 L CA -0.216 54.393 54.840 -0.385 0.000 0.806 282 L CB 1.246 42.917 42.059 -0.645 0.000 1.220 282 L HN 0.449 nan 8.230 nan 0.000 0.429 283 F N 1.815 121.890 119.950 0.208 0.000 2.426 283 F HA 0.328 4.857 4.527 0.003 0.000 0.348 283 F C 0.440 176.396 175.800 0.260 0.000 1.124 283 F CA -1.020 57.108 58.000 0.213 0.000 1.008 283 F CB 1.368 40.424 39.000 0.093 0.000 1.139 283 F HN 0.250 nan 8.300 nan 0.000 0.452 284 K N 5.941 126.589 120.400 0.412 0.000 2.166 284 K HA 0.234 4.556 4.320 0.003 0.000 0.273 284 K C 0.243 176.878 176.600 0.058 0.000 1.095 284 K CA 0.312 56.681 56.287 0.135 0.000 0.985 284 K CB -0.086 32.501 32.500 0.144 0.000 1.172 284 K HN 0.664 nan 8.250 nan 0.000 0.401 285 I N -1.460 119.122 120.570 0.020 0.000 3.114 285 I HA 0.221 4.393 4.170 0.003 0.000 0.326 285 I C -0.128 175.919 176.117 -0.116 0.000 1.510 285 I CA -0.443 60.822 61.300 -0.057 0.000 0.918 285 I CB 0.772 38.752 38.000 -0.033 0.000 1.561 285 I HN 0.172 nan 8.210 nan 0.000 0.565 286 S N 0.304 115.917 115.700 -0.145 0.000 3.642 286 S HA 0.647 5.119 4.470 0.003 0.000 0.312 286 S C -0.523 173.930 174.600 -0.246 0.000 1.117 286 S CA -0.430 57.626 58.200 -0.240 0.000 1.104 286 S CB 0.474 63.621 63.200 -0.088 0.000 1.397 286 S HN 0.220 nan 8.310 nan 0.000 0.756 287 F N 3.068 122.981 119.950 -0.062 0.000 2.545 287 F HA 0.284 4.813 4.527 0.003 0.000 0.348 287 F C -1.388 174.389 175.800 -0.038 0.000 1.163 287 F CA -1.268 56.703 58.000 -0.048 0.000 1.331 287 F CB 0.016 38.999 39.000 -0.028 0.000 1.138 287 F HN 0.300 nan 8.300 nan 0.000 0.602 288 P HA 0.173 nan 4.420 nan 0.000 0.237 288 P C -0.908 176.545 177.300 0.255 0.000 1.723 288 P CA 0.298 63.519 63.100 0.202 0.000 0.882 288 P CB -0.261 31.585 31.700 0.244 0.000 1.810 289 A N -0.003 122.914 122.820 0.161 0.000 2.350 289 A HA 0.395 4.717 4.320 0.003 0.000 0.324 289 A C 0.348 177.925 177.584 -0.011 0.000 1.118 289 A CA -0.738 51.357 52.037 0.096 0.000 0.783 289 A CB 0.997 20.061 19.000 0.106 0.000 1.236 289 A HN 0.086 nan 8.150 nan 0.000 0.457 290 E N 0.810 120.992 120.200 -0.030 0.000 2.508 290 E HA -0.077 4.275 4.350 0.003 0.000 0.266 290 E C 0.127 176.786 176.600 0.098 0.000 1.010 290 E CA 0.252 56.672 56.400 0.033 0.000 0.955 290 E CB 0.081 29.844 29.700 0.105 0.000 0.946 290 E HN 0.570 nan 8.360 nan 0.000 0.454 291 F N 2.406 122.412 119.950 0.093 0.000 2.069 291 F HA -0.197 4.332 4.527 0.003 0.000 0.298 291 F C 2.134 177.939 175.800 0.009 0.000 1.113 291 F CA 1.825 59.831 58.000 0.011 0.000 1.214 291 F CB -0.644 38.276 39.000 -0.133 0.000 0.978 291 F HN 0.639 nan 8.300 nan 0.000 0.474 292 H N -1.368 117.871 119.070 0.281 0.000 2.557 292 H HA -0.055 4.503 4.556 0.003 0.000 0.287 292 H C 1.866 177.295 175.328 0.168 0.000 1.043 292 H CA 1.186 57.383 56.048 0.247 0.000 1.226 292 H CB -0.416 29.479 29.762 0.222 0.000 1.361 292 H HN 0.176 nan 8.280 nan 0.000 0.592 293 S N -1.008 114.819 115.700 0.211 0.000 2.650 293 S HA 0.081 4.553 4.470 0.003 0.000 0.240 293 S C 1.519 176.154 174.600 0.058 0.000 1.007 293 S CA -0.496 57.763 58.200 0.099 0.000 0.984 293 S CB 0.590 63.831 63.200 0.069 0.000 0.910 293 S HN 0.113 nan 8.310 nan 0.000 0.509 294 Q N 2.679 122.542 119.800 0.106 0.000 1.993 294 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 294 Q C 2.405 178.440 176.000 0.059 0.000 0.984 294 Q CA 2.589 58.458 55.803 0.109 0.000 0.837 294 Q CB -1.224 27.638 28.738 0.207 0.000 0.902 294 Q HN 0.850 nan 8.270 nan 0.000 0.423 295 T N -1.462 113.115 114.554 0.038 0.000 2.929 295 T HA 0.010 4.362 4.350 0.003 0.000 0.271 295 T C 1.812 176.480 174.700 -0.054 0.000 1.085 295 T CA 1.205 63.296 62.100 -0.015 0.000 1.125 295 T CB -0.140 68.676 68.868 -0.086 0.000 0.874 295 T HN 0.238 nan 8.240 nan 0.000 0.494 296 A N 0.887 123.671 122.820 -0.060 0.000 1.968 296 A HA 0.223 4.545 4.320 0.003 0.000 0.217 296 A C 2.531 180.042 177.584 -0.122 0.000 1.169 296 A CA 1.097 53.083 52.037 -0.085 0.000 0.638 296 A CB -0.681 18.276 19.000 -0.072 0.000 0.812 296 A HN 0.430 nan 8.150 nan 0.000 0.446 297 V N 0.008 119.818 119.914 -0.174 0.000 2.379 297 V HA -0.207 3.915 4.120 0.003 0.000 0.245 297 V C 2.289 178.173 176.094 -0.350 0.000 1.044 297 V CA 2.009 64.097 62.300 -0.353 0.000 1.036 297 V CB -0.845 30.612 31.823 -0.610 0.000 0.664 297 V HN 0.604 nan 8.190 nan 0.000 0.453 298 E N 0.585 120.677 120.200 -0.180 0.000 2.118 298 E HA -0.213 4.139 4.350 0.003 0.000 0.195 298 E C 2.261 178.856 176.600 -0.008 0.000 0.992 298 E CA 1.428 57.825 56.400 -0.005 0.000 0.804 298 E CB -0.298 29.464 29.700 0.103 0.000 0.741 298 E HN 0.609 nan 8.360 nan 0.000 0.458 299 A N 1.338 124.136 122.820 -0.036 0.000 1.970 299 A HA 0.180 4.502 4.320 0.003 0.000 0.216 299 A C 1.502 179.070 177.584 -0.027 0.000 1.170 299 A CA 0.774 52.800 52.037 -0.017 0.000 0.645 299 A CB -0.271 18.712 19.000 -0.029 0.000 0.816 299 A HN 0.264 nan 8.150 nan 0.000 0.447 303 L N 0.639 121.887 121.223 0.042 0.000 2.156 303 L HA 0.091 4.433 4.340 0.003 0.000 0.208 303 L C 2.232 179.062 176.870 -0.068 0.000 1.095 303 L CA 1.451 56.262 54.840 -0.049 0.000 0.770 303 L CB -0.428 41.578 42.059 -0.089 0.000 0.914 303 L HN 0.306 nan 8.230 nan 0.000 0.439 304 Y N 1.874 122.123 120.300 -0.085 0.000 2.200 304 Y HA -0.289 4.262 4.550 0.003 0.000 0.290 304 Y C 2.470 178.347 175.900 -0.039 0.000 1.137 304 Y CA 2.057 60.116 58.100 -0.069 0.000 1.163 304 Y CB -0.018 38.417 38.460 -0.042 0.000 0.988 304 Y HN 0.377 nan 8.280 nan 0.000 0.518 305 E N -0.252 119.942 120.200 -0.010 0.000 2.299 305 E HA -0.006 4.346 4.350 0.003 0.000 0.193 305 E C 0.914 177.492 176.600 -0.036 0.000 0.998 305 E CA 0.295 56.663 56.400 -0.053 0.000 0.851 305 E CB -0.218 29.526 29.700 0.073 0.000 0.795 305 E HN 0.493 nan 8.360 nan 0.000 0.492 309 A N 0.096 122.898 122.820 -0.030 0.000 2.264 309 A HA 0.469 4.790 4.320 0.003 0.000 0.207 309 A C 1.163 178.768 177.584 0.036 0.000 1.196 309 A CA 1.399 53.442 52.037 0.011 0.000 0.778 309 A CB -0.410 18.612 19.000 0.036 0.000 0.779 309 A HN 0.392 nan 8.150 nan 0.000 0.483 310 A N -2.156 120.688 122.820 0.039 0.000 2.635 310 A HA 0.486 4.808 4.320 0.003 0.000 0.279 310 A C 1.411 178.980 177.584 -0.026 0.000 1.122 310 A CA 0.771 52.842 52.037 0.056 0.000 0.965 310 A CB -0.612 18.524 19.000 0.227 0.000 1.221 310 A HN 1.698 nan 8.150 nan 0.000 0.566 311 G N 0.694 109.461 108.800 -0.054 0.000 2.321 311 G HA2 -0.264 3.698 3.960 0.003 0.000 0.287 311 G HA3 -0.264 3.698 3.960 0.003 0.000 0.287 311 G C -0.102 174.724 174.900 -0.124 0.000 1.018 311 G CA 0.684 45.734 45.100 -0.082 0.000 0.855 311 G HN 0.326 nan 8.290 nan 0.000 0.507 312 K N 1.040 121.350 120.400 -0.150 0.000 2.293 312 K HA 0.430 4.752 4.320 0.003 0.000 0.267 312 K C 0.534 177.061 176.600 -0.121 0.000 1.010 312 K CA -0.239 55.914 56.287 -0.223 0.000 0.875 312 K CB 1.277 33.552 32.500 -0.376 0.000 1.106 312 K HN 0.168 nan 8.250 nan 0.000 0.450 313 T N 1.345 115.847 114.554 -0.085 0.000 2.910 313 T HA 0.145 4.496 4.350 0.003 0.000 0.293 313 T C 1.492 176.212 174.700 0.034 0.000 1.015 313 T CA -0.319 61.758 62.100 -0.039 0.000 1.094 313 T CB 1.316 70.162 68.868 -0.037 0.000 0.968 313 T HN 0.556 nan 8.240 nan 0.000 0.521 314 A N 1.712 124.540 122.820 0.013 0.000 2.225 314 A HA 0.181 4.503 4.320 0.003 0.000 0.215 314 A C 2.054 179.656 177.584 0.029 0.000 1.164 314 A CA 1.111 53.163 52.037 0.025 0.000 0.710 314 A CB -0.655 18.330 19.000 -0.024 0.000 0.780 314 A HN 0.892 nan 8.150 nan 0.000 0.473 315 A N -0.652 122.184 122.820 0.026 0.000 2.327 315 A HA 0.225 4.547 4.320 0.003 0.000 0.228 315 A C 0.740 178.365 177.584 0.068 0.000 1.275 315 A CA 0.637 52.689 52.037 0.026 0.000 0.875 315 A CB -0.105 18.896 19.000 0.001 0.000 0.925 315 A HN 0.380 nan 8.150 nan 0.000 0.493 316 D N -0.433 120.057 120.400 0.150 0.000 2.441 316 D HA 0.130 4.772 4.640 0.003 0.000 0.210 316 D C 0.225 176.730 176.300 0.342 0.000 1.102 316 D CA -0.028 54.120 54.000 0.247 0.000 0.840 316 D CB 0.369 41.314 40.800 0.242 0.000 0.990 316 D HN 0.239 nan 8.370 nan 0.000 0.505 317 I N 2.419 123.088 120.570 0.165 0.000 2.471 317 I HA 0.007 4.179 4.170 0.003 0.000 0.286 317 I C 1.492 177.602 176.117 -0.011 0.000 1.079 317 I CA 0.420 61.689 61.300 -0.052 0.000 1.398 317 I CB 0.615 38.527 38.000 -0.145 0.000 1.403 317 I HN 0.094 nan 8.210 nan 0.000 0.530 318 E N 4.953 125.142 120.200 -0.019 0.000 2.562 318 E HA 0.199 4.551 4.350 0.003 0.000 0.214 318 E C 0.151 176.744 176.600 -0.011 0.000 0.979 318 E CA -0.321 56.081 56.400 0.004 0.000 1.002 318 E CB 1.038 30.757 29.700 0.032 0.000 1.048 318 E HN 0.327 nan 8.360 nan 0.000 0.488 319 K N 1.107 121.482 120.400 -0.041 0.000 2.578 319 K HA 0.189 4.510 4.320 0.003 0.000 0.263 319 K C -1.969 174.602 176.600 -0.049 0.000 0.973 319 K CA -0.411 55.860 56.287 -0.026 0.000 0.909 319 K CB 2.211 34.708 32.500 -0.006 0.000 1.326 319 K HN 0.032 nan 8.250 nan 0.000 0.440 320 V N 1.963 121.859 119.914 -0.029 0.000 2.340 320 V HA 0.341 4.463 4.120 0.003 0.000 0.277 320 V C 0.184 176.284 176.094 0.011 0.000 1.017 320 V CA -0.923 61.357 62.300 -0.034 0.000 0.820 320 V CB 0.834 32.622 31.823 -0.058 0.000 1.028 320 V HN 0.757 nan 8.190 nan 0.000 0.436 321 T N 2.597 117.183 114.554 0.054 0.000 2.749 321 T HA 0.737 5.089 4.350 0.003 0.000 0.295 321 T C -0.274 174.456 174.700 0.050 0.000 0.936 321 T CA -0.256 61.923 62.100 0.130 0.000 1.060 321 T CB 0.948 69.988 68.868 0.286 0.000 0.904 321 T HN 0.422 nan 8.240 nan 0.000 0.500 322 I N 3.401 123.925 120.570 -0.076 0.000 2.321 322 I HA 0.358 4.530 4.170 0.003 0.000 0.291 322 I C 0.758 176.548 176.117 -0.545 0.000 0.998 322 I CA -0.835 60.345 61.300 -0.200 0.000 1.227 322 I CB 1.371 39.279 38.000 -0.154 0.000 1.368 322 I HN 0.553 nan 8.210 nan 0.000 0.466 323 R N 5.959 126.166 120.500 -0.489 0.000 2.391 323 R HA 0.254 4.596 4.340 0.003 0.000 0.310 323 R C 0.316 176.516 176.300 -0.166 0.000 1.174 323 R CA -0.179 55.522 56.100 -0.666 0.000 1.118 323 R CB 0.511 30.739 30.300 -0.121 0.000 1.134 323 R HN 0.863 nan 8.270 nan 0.000 0.524 324 T N 0.209 114.612 114.554 -0.252 0.000 3.057 324 T HA 0.290 4.642 4.350 0.003 0.000 0.312 324 T C 0.485 175.221 174.700 0.061 0.000 1.227 324 T CA -0.484 61.538 62.100 -0.130 0.000 0.929 324 T CB 0.606 69.302 68.868 -0.287 0.000 1.986 324 T HN 0.686 nan 8.240 nan 0.000 0.579 325 H N -1.624 117.400 119.070 -0.076 0.000 2.896 325 H HA 0.535 5.093 4.556 0.003 0.000 0.318 325 H C 1.101 176.368 175.328 -0.102 0.000 1.409 325 H CA -0.640 55.370 56.048 -0.064 0.000 1.328 325 H CB 0.929 30.564 29.762 -0.213 0.000 1.940 325 H HN 0.833 nan 8.280 nan 0.000 0.665 326 E N 0.609 120.810 120.200 0.000 0.000 1.995 326 E HA -0.232 4.119 4.350 0.003 0.000 0.207 326 E C 2.130 178.653 176.600 -0.128 0.000 1.016 326 E CA 1.764 58.151 56.400 -0.022 0.000 0.865 326 E CB -0.407 29.355 29.700 0.104 0.000 0.797 326 E HN 0.672 nan 8.360 nan 0.000 0.491 327 A N 0.861 123.621 122.820 -0.101 0.000 1.971 327 A HA -0.319 4.003 4.320 0.003 0.000 0.222 327 A C 2.603 180.021 177.584 -0.277 0.000 1.182 327 A CA 1.927 53.899 52.037 -0.107 0.000 0.649 327 A CB -1.592 17.437 19.000 0.048 0.000 0.818 327 A HN 0.657 nan 8.150 nan 0.000 0.458 328 C N -0.248 118.734 119.300 -0.529 0.000 2.437 328 C HA -0.161 4.301 4.460 0.003 0.000 0.284 328 C C 2.485 177.313 174.990 -0.271 0.000 1.208 328 C CA 1.346 60.069 59.018 -0.493 0.000 1.764 328 C CB -1.205 26.022 27.740 -0.856 0.000 2.039 328 C HN 0.621 nan 8.230 nan 0.000 0.444 329 I N 1.106 121.529 120.570 -0.246 0.000 2.399 329 I HA -0.180 3.992 4.170 0.003 0.000 0.254 329 I C 2.602 178.655 176.117 -0.106 0.000 1.146 329 I CA 1.829 63.047 61.300 -0.137 0.000 1.412 329 I CB -1.602 36.340 38.000 -0.097 0.000 1.076 329 I HN 0.558 nan 8.210 nan 0.000 0.432 330 R N 1.070 121.496 120.500 -0.123 0.000 2.093 330 R HA -0.021 4.321 4.340 0.003 0.000 0.224 330 R C 2.168 178.403 176.300 -0.108 0.000 1.101 330 R CA 1.095 57.136 56.100 -0.098 0.000 0.979 330 R CB 0.118 30.367 30.300 -0.085 0.000 0.877 330 R HN 0.303 nan 8.270 nan 0.000 0.441 331 I N 0.932 121.421 120.570 -0.136 0.000 3.526 331 I HA 0.107 4.279 4.170 0.003 0.000 0.294 331 I C 0.492 176.580 176.117 -0.048 0.000 1.229 331 I CA 0.153 61.386 61.300 -0.112 0.000 1.408 331 I CB 0.521 38.437 38.000 -0.141 0.000 1.127 331 I HN 0.089 nan 8.210 nan 0.000 0.439 332 I N -1.200 119.346 120.570 -0.040 0.000 2.493 332 I HA 0.612 4.784 4.170 0.003 0.000 0.279 332 I C -1.518 174.596 176.117 -0.006 0.000 1.045 332 I CA -0.480 60.834 61.300 0.022 0.000 1.106 332 I CB 1.613 39.654 38.000 0.068 0.000 1.216 332 I HN -0.123 nan 8.210 nan 0.000 0.459 333 D N 5.619 126.021 120.400 0.003 0.000 2.266 333 D HA 0.179 4.821 4.640 0.003 0.000 0.174 333 D C -1.814 174.487 176.300 0.002 0.000 1.096 333 D CA -0.397 53.602 54.000 -0.001 0.000 0.853 333 D CB 2.017 42.803 40.800 -0.024 0.000 3.128 333 D HN 0.812 nan 8.370 nan 0.000 0.484 334 K N 3.974 124.382 120.400 0.013 0.000 2.739 334 K HA 0.202 4.524 4.320 0.003 0.000 0.288 334 K C -0.973 175.637 176.600 0.016 0.000 1.142 334 K CA -0.599 55.693 56.287 0.008 0.000 1.060 334 K CB 0.851 33.354 32.500 0.005 0.000 1.338 334 K HN 0.205 nan 8.250 nan 0.000 0.514 335 K N 1.380 121.788 120.400 0.014 0.000 2.295 335 K HA 0.494 4.815 4.320 0.003 0.000 0.270 335 K C 0.106 176.715 176.600 0.014 0.000 1.011 335 K CA 0.378 56.677 56.287 0.019 0.000 0.953 335 K CB 1.142 33.653 32.500 0.018 0.000 0.956 335 K HN 0.838 nan 8.250 nan 0.000 0.477 336 G N 2.287 111.098 108.800 0.018 0.000 2.911 336 G HA2 -0.109 3.853 3.960 0.003 0.000 0.686 336 G HA3 -0.109 3.853 3.960 0.003 0.000 0.686 336 G C -2.865 172.040 174.900 0.008 0.000 1.136 336 G CA -1.375 43.732 45.100 0.012 0.000 0.764 336 G HN 0.336 nan 8.290 nan 0.000 0.626 337 P HA 0.401 nan 4.420 nan 0.000 0.269 337 P C -0.122 177.167 177.300 -0.017 0.000 1.200 337 P CA 0.398 63.498 63.100 0.000 0.000 0.779 337 P CB 0.250 31.953 31.700 0.005 0.000 0.841 338 L N -1.213 119.988 121.223 -0.038 0.000 2.643 338 L HA 0.525 4.867 4.340 0.003 0.000 0.257 338 L C -0.678 176.148 176.870 -0.075 0.000 0.922 338 L CA -0.528 54.279 54.840 -0.055 0.000 0.909 338 L CB 1.252 43.268 42.059 -0.072 0.000 1.424 338 L HN 0.292 nan 8.230 nan 0.000 0.422 339 N N 0.356 119.025 118.700 -0.051 0.000 2.571 339 N HA 0.346 5.088 4.740 0.003 0.000 0.298 339 N C -1.155 174.337 175.510 -0.030 0.000 1.671 339 N CA -0.415 52.609 53.050 -0.042 0.000 0.900 339 N CB 0.242 38.718 38.487 -0.018 0.000 1.365 339 N HN 0.758 nan 8.380 nan 0.000 0.493 340 N N 0.284 118.959 118.700 -0.042 0.000 2.416 340 N HA 0.339 5.081 4.740 0.003 0.000 0.276 340 N C -2.271 173.222 175.510 -0.028 0.000 1.261 340 N CA -0.968 52.071 53.050 -0.020 0.000 0.790 340 N CB 2.780 41.261 38.487 -0.011 0.000 1.554 340 N HN -0.211 nan 8.380 nan 0.000 0.481 341 P HA -0.141 nan 4.420 nan 0.000 0.213 341 P C 1.041 178.292 177.300 -0.082 0.000 1.170 341 P CA 2.040 65.124 63.100 -0.026 0.000 0.902 341 P CB 0.119 31.822 31.700 0.004 0.000 0.789 342 A N -1.030 121.789 122.820 -0.002 0.000 2.186 342 A HA -0.219 4.102 4.320 0.003 0.000 0.219 342 A C 1.601 179.259 177.584 0.123 0.000 1.159 342 A CA 2.111 54.224 52.037 0.128 0.000 0.680 342 A CB -1.400 17.677 19.000 0.128 0.000 0.787 342 A HN 0.160 nan 8.150 nan 0.000 0.467 343 D N -0.707 119.692 120.400 -0.003 0.000 2.154 343 D HA -0.019 4.623 4.640 0.003 0.000 0.211 343 D C 2.285 178.534 176.300 -0.084 0.000 0.977 343 D CA 1.138 55.119 54.000 -0.032 0.000 0.869 343 D CB -0.214 40.545 40.800 -0.068 0.000 1.022 343 D HN 0.375 nan 8.370 nan 0.000 0.461 344 R N 0.210 120.599 120.500 -0.184 0.000 2.073 344 R HA -0.052 4.290 4.340 0.003 0.000 0.229 344 R C 1.504 177.649 176.300 -0.257 0.000 1.120 344 R CA 1.171 57.139 56.100 -0.221 0.000 0.967 344 R CB -0.196 29.961 30.300 -0.238 0.000 0.862 344 R HN 0.129 nan 8.270 nan 0.000 0.436 345 D N -0.177 119.865 120.400 -0.597 0.000 2.351 345 D HA -0.145 4.496 4.640 0.003 0.000 0.216 345 D C 0.621 176.539 176.300 -0.636 0.000 0.968 345 D CA 0.976 54.444 54.000 -0.887 0.000 0.899 345 D CB 0.172 40.484 40.800 -0.813 0.000 0.907 345 D HN 0.273 nan 8.370 nan 0.000 0.514 346 H N -1.296 117.691 119.070 -0.139 0.000 2.510 346 H HA 0.286 4.843 4.556 0.003 0.000 0.266 346 H C -0.520 174.798 175.328 -0.017 0.000 1.146 346 H CA -0.334 55.683 56.048 -0.052 0.000 0.993 346 H CB -0.262 29.474 29.762 -0.042 0.000 1.727 346 H HN 0.068 nan 8.280 nan 0.000 0.590 347 C N 2.197 121.548 119.300 0.084 0.000 2.294 347 C HA 0.190 4.652 4.460 0.003 0.000 0.319 347 C C 2.009 177.070 174.990 0.118 0.000 1.164 347 C CA -0.639 58.444 59.018 0.108 0.000 1.497 347 C CB -0.448 27.372 27.740 0.134 0.000 2.061 347 C HN 0.552 nan 8.230 nan 0.000 0.438 348 I N 3.021 123.631 120.570 0.068 0.000 2.567 348 I HA -0.146 4.026 4.170 0.003 0.000 0.257 348 I C 1.971 178.108 176.117 0.034 0.000 1.184 348 I CA 1.900 63.221 61.300 0.035 0.000 1.451 348 I CB -0.126 37.869 38.000 -0.007 0.000 1.089 348 I HN 0.800 nan 8.210 nan 0.000 0.441 349 Q N -0.902 118.935 119.800 0.062 0.000 2.137 349 Q HA -0.140 4.202 4.340 0.003 0.000 0.198 349 Q C 0.703 176.767 176.000 0.106 0.000 0.960 349 Q CA 0.887 56.728 55.803 0.064 0.000 0.847 349 Q CB -0.163 28.618 28.738 0.072 0.000 0.915 349 Q HN 0.469 nan 8.270 nan 0.000 0.448 353 A N 1.091 123.825 122.820 -0.143 0.000 1.855 353 A HA -0.086 4.235 4.320 0.003 0.000 0.215 353 A C 1.962 179.458 177.584 -0.146 0.000 1.191 353 A CA 2.143 54.101 52.037 -0.131 0.000 0.613 353 A CB -0.350 18.584 19.000 -0.111 0.000 0.829 353 A HN 0.388 nan 8.150 nan 0.000 0.442 354 I N 0.215 120.642 120.570 -0.238 0.000 2.127 354 I HA -0.176 3.996 4.170 0.003 0.000 0.241 354 I C -0.337 175.753 176.117 -0.044 0.000 1.075 354 I CA 1.685 62.936 61.300 -0.081 0.000 1.334 354 I CB -2.664 35.176 38.000 -0.267 0.000 1.040 354 I HN 0.156 nan 8.210 nan 0.000 0.405 355 P HA -0.149 nan 4.420 nan 0.000 0.216 355 P C 2.239 179.445 177.300 -0.158 0.000 1.150 355 P CA 1.426 64.408 63.100 -0.198 0.000 0.843 355 P CB -0.026 31.540 31.700 -0.225 0.000 0.787 356 L N -2.377 118.801 121.223 -0.074 0.000 2.240 356 L HA -0.076 4.265 4.340 0.003 0.000 0.211 356 L C 2.256 179.157 176.870 0.052 0.000 1.106 356 L CA 0.928 55.781 54.840 0.022 0.000 0.793 356 L CB -0.529 41.506 42.059 -0.040 0.000 0.927 356 L HN -0.001 nan 8.230 nan 0.000 0.446 357 L N -1.889 119.280 121.223 -0.089 0.000 2.121 357 L HA -0.005 4.337 4.340 0.003 0.000 0.200 357 L C 1.937 178.575 176.870 -0.386 0.000 1.077 357 L CA 0.980 55.656 54.840 -0.273 0.000 0.766 357 L CB -0.261 41.508 42.059 -0.483 0.000 0.931 357 L HN 0.079 nan 8.230 nan 0.000 0.452 358 F N -0.452 119.398 119.950 -0.167 0.000 2.714 358 F HA 0.316 4.845 4.527 0.003 0.000 0.294 358 F C 1.635 177.057 175.800 -0.630 0.000 1.120 358 F CA 0.443 58.303 58.000 -0.235 0.000 1.398 358 F CB -0.153 38.735 39.000 -0.186 0.000 1.120 358 F HN 0.140 nan 8.300 nan 0.000 0.589 359 G N 1.588 109.843 108.800 -0.908 0.000 2.198 359 G HA2 -0.247 3.715 3.960 0.003 0.000 0.257 359 G HA3 -0.247 3.715 3.960 0.003 0.000 0.257 359 G C -0.077 174.491 174.900 -0.554 0.000 1.042 359 G CA 0.286 44.423 45.100 -1.604 0.000 0.791 359 G HN 0.629 nan 8.290 nan 0.000 0.502 360 R N -2.471 117.861 120.500 -0.279 0.000 2.728 360 R HA 0.758 5.100 4.340 0.003 0.000 0.274 360 R C -1.523 174.710 176.300 -0.112 0.000 1.032 360 R CA -1.159 54.876 56.100 -0.108 0.000 0.866 360 R CB 0.697 30.948 30.300 -0.082 0.000 1.263 360 R HN 0.950 nan 8.270 nan 0.000 0.475 361 L N 0.901 122.107 121.223 -0.028 0.000 2.534 361 L HA 0.523 4.865 4.340 0.003 0.000 0.259 361 L C -1.456 175.391 176.870 -0.038 0.000 1.108 361 L CA 0.275 55.057 54.840 -0.097 0.000 0.905 361 L CB 1.931 43.908 42.059 -0.137 0.000 1.138 361 L HN 0.899 nan 8.230 nan 0.000 0.475 362 T N 1.431 115.894 114.554 -0.152 0.000 2.934 362 T HA 0.525 4.877 4.350 0.003 0.000 0.283 362 T C 1.428 175.993 174.700 -0.225 0.000 1.005 362 T CA 0.053 62.079 62.100 -0.123 0.000 1.041 362 T CB 1.838 70.637 68.868 -0.116 0.000 1.042 362 T HN 0.530 nan 8.240 nan 0.000 0.505 363 A N 1.216 123.980 122.820 -0.093 0.000 2.024 363 A HA 0.136 4.458 4.320 0.003 0.000 0.220 363 A C 1.993 179.522 177.584 -0.091 0.000 1.164 363 A CA 1.368 53.393 52.037 -0.020 0.000 0.643 363 A CB -0.894 18.185 19.000 0.132 0.000 0.806 363 A HN 0.923 nan 8.150 nan 0.000 0.451 364 A N -0.598 122.158 122.820 -0.107 0.000 2.426 364 A HA 0.258 4.580 4.320 0.003 0.000 0.247 364 A C 0.344 177.828 177.584 -0.168 0.000 1.389 364 A CA 0.592 52.574 52.037 -0.093 0.000 1.129 364 A CB -0.342 18.613 19.000 -0.076 0.000 0.928 364 A HN 0.370 nan 8.150 nan 0.000 0.557 365 D N -1.842 118.394 120.400 -0.273 0.000 2.563 365 D HA 0.103 4.744 4.640 0.003 0.000 0.256 365 D C -0.802 175.417 176.300 -0.135 0.000 1.400 365 D CA 0.118 53.950 54.000 -0.280 0.000 0.800 365 D CB 0.292 40.834 40.800 -0.430 0.000 1.145 365 D HN 0.460 nan 8.370 nan 0.000 0.501 366 Y N 1.552 121.905 120.300 0.088 0.000 2.781 366 Y HA 0.279 4.831 4.550 0.003 0.000 0.326 366 Y C 0.640 176.538 175.900 -0.002 0.000 1.019 366 Y CA -0.503 57.633 58.100 0.061 0.000 1.372 366 Y CB 0.184 38.672 38.460 0.047 0.000 1.260 366 Y HN -0.094 nan 8.280 nan 0.000 0.546 367 E N -2.032 118.236 120.200 0.113 0.000 2.892 367 E HA 0.330 4.682 4.350 0.003 0.000 0.160 367 E C 0.061 176.679 176.600 0.031 0.000 0.783 367 E CA -0.496 55.939 56.400 0.059 0.000 0.983 367 E CB 0.666 30.395 29.700 0.048 0.000 1.958 367 E HN -0.163 nan 8.360 nan 0.000 0.371 368 D N -1.007 119.408 120.400 0.025 0.000 2.470 368 D HA 0.064 4.706 4.640 0.003 0.000 0.238 368 D C 1.350 177.665 176.300 0.026 0.000 1.054 368 D CA 0.341 54.355 54.000 0.023 0.000 0.896 368 D CB 0.073 40.884 40.800 0.018 0.000 1.118 368 D HN 0.242 nan 8.370 nan 0.000 0.497 369 N N 1.350 120.060 118.700 0.018 0.000 2.021 369 N HA -0.178 4.564 4.740 0.003 0.000 0.198 369 N C 1.713 177.231 175.510 0.012 0.000 1.041 369 N CA 1.705 54.762 53.050 0.011 0.000 0.862 369 N CB -0.271 38.215 38.487 -0.001 0.000 1.048 369 N HN -0.035 nan 8.380 nan 0.000 0.427 370 V N -0.024 119.885 119.914 -0.009 0.000 2.649 370 V HA 0.278 4.400 4.120 0.003 0.000 0.248 370 V C 0.937 177.066 176.094 0.057 0.000 1.054 370 V CA 1.219 63.501 62.300 -0.030 0.000 1.073 370 V CB -0.820 30.903 31.823 -0.167 0.000 0.699 370 V HN 0.454 nan 8.190 nan 0.000 0.463 371 A N 0.172 123.045 122.820 0.088 0.000 3.004 371 A HA 0.124 4.446 4.320 0.003 0.000 0.252 371 A C 1.412 179.062 177.584 0.110 0.000 1.802 371 A CA 0.716 52.842 52.037 0.149 0.000 1.424 371 A CB -0.413 18.644 19.000 0.095 0.000 1.005 371 A HN 0.705 nan 8.150 nan 0.000 0.631 372 Q N -0.195 119.675 119.800 0.117 0.000 2.532 372 Q HA 0.034 4.376 4.340 0.003 0.000 0.247 372 Q C -0.399 175.664 176.000 0.104 0.000 0.872 372 Q CA -0.134 55.724 55.803 0.092 0.000 0.963 372 Q CB 0.332 29.114 28.738 0.073 0.000 1.159 372 Q HN 0.639 nan 8.270 nan 0.000 0.598 373 D N 1.669 122.152 120.400 0.137 0.000 2.461 373 D HA -0.111 4.531 4.640 0.003 0.000 0.231 373 D C 0.803 177.160 176.300 0.095 0.000 1.208 373 D CA 0.756 54.828 54.000 0.121 0.000 0.879 373 D CB 0.664 41.558 40.800 0.157 0.000 1.220 373 D HN 0.127 nan 8.370 nan 0.000 0.480 374 K N 1.089 121.526 120.400 0.063 0.000 2.002 374 K HA -0.171 4.151 4.320 0.003 0.000 0.209 374 K C 1.731 178.365 176.600 0.056 0.000 1.048 374 K CA 1.107 57.425 56.287 0.051 0.000 0.930 374 K CB -0.120 32.400 32.500 0.033 0.000 0.714 374 K HN 0.257 nan 8.250 nan 0.000 0.438 375 R N 1.039 121.563 120.500 0.040 0.000 2.397 375 R HA -0.034 4.308 4.340 0.003 0.000 0.213 375 R C 1.678 178.024 176.300 0.076 0.000 1.102 375 R CA 0.699 56.819 56.100 0.032 0.000 1.040 375 R CB -0.502 29.787 30.300 -0.018 0.000 0.844 375 R HN 0.195 nan 8.270 nan 0.000 0.478 376 I N 0.043 120.690 120.570 0.128 0.000 2.617 376 I HA -0.073 4.099 4.170 0.003 0.000 0.256 376 I C 0.726 176.968 176.117 0.209 0.000 1.167 376 I CA 1.206 62.641 61.300 0.225 0.000 1.469 376 I CB -0.435 37.727 38.000 0.270 0.000 1.098 376 I HN 0.138 nan 8.210 nan 0.000 0.436 377 D N -0.684 119.792 120.400 0.127 0.000 2.520 377 D HA 0.318 4.960 4.640 0.003 0.000 0.223 377 D C 1.485 177.826 176.300 0.068 0.000 1.186 377 D CA 0.475 54.532 54.000 0.095 0.000 0.821 377 D CB 0.851 41.693 40.800 0.070 0.000 1.072 377 D HN 0.098 nan 8.370 nan 0.000 0.518 378 A N -0.170 122.688 122.820 0.063 0.000 2.010 378 A HA 0.242 4.564 4.320 0.003 0.000 0.210 378 A C 1.811 179.417 177.584 0.036 0.000 1.479 378 A CA -0.063 51.999 52.037 0.043 0.000 0.748 378 A CB -0.692 18.329 19.000 0.034 0.000 1.125 378 A HN 0.212 nan 8.150 nan 0.000 0.522 379 L N -0.029 121.213 121.223 0.032 0.000 2.187 379 L HA -0.142 4.200 4.340 0.003 0.000 0.213 379 L C 2.672 179.556 176.870 0.023 0.000 1.100 379 L CA 1.332 56.181 54.840 0.015 0.000 0.765 379 L CB -0.232 41.825 42.059 -0.003 0.000 0.904 379 L HN 0.481 nan 8.230 nan 0.000 0.437 380 R N 0.005 120.536 120.500 0.052 0.000 2.148 380 R HA -0.140 4.202 4.340 0.003 0.000 0.227 380 R C 0.979 177.309 176.300 0.049 0.000 1.103 380 R CA 0.964 57.105 56.100 0.068 0.000 0.983 380 R CB 0.076 30.450 30.300 0.123 0.000 0.874 380 R HN 0.332 nan 8.270 nan 0.000 0.451 381 E N 0.483 120.708 120.200 0.042 0.000 2.365 381 E HA -0.015 4.337 4.350 0.003 0.000 0.188 381 E C 0.308 176.923 176.600 0.024 0.000 1.102 381 E CA 0.431 56.850 56.400 0.032 0.000 0.927 381 E CB 0.491 30.210 29.700 0.031 0.000 1.073 381 E HN 0.336 nan 8.360 nan 0.000 0.467 382 K N 0.028 120.439 120.400 0.019 0.000 2.438 382 K HA 0.216 4.538 4.320 0.003 0.000 0.206 382 K C 0.216 176.821 176.600 0.009 0.000 1.081 382 K CA -0.202 56.091 56.287 0.010 0.000 1.053 382 K CB 1.289 33.788 32.500 -0.003 0.000 0.908 382 K HN -0.044 nan 8.250 nan 0.000 0.556 383 I N 2.428 123.007 120.570 0.015 0.000 2.337 383 I HA 0.102 4.274 4.170 0.003 0.000 0.291 383 I C -0.384 175.750 176.117 0.029 0.000 1.046 383 I CA -0.364 60.944 61.300 0.013 0.000 1.324 383 I CB 0.249 38.255 38.000 0.010 0.000 1.409 383 I HN 0.043 nan 8.210 nan 0.000 0.494 384 N N 6.054 124.783 118.700 0.047 0.000 2.476 384 N HA 0.313 5.055 4.740 0.003 0.000 0.257 384 N C -1.184 174.379 175.510 0.089 0.000 0.970 384 N CA -0.316 52.788 53.050 0.090 0.000 0.938 384 N CB 0.852 39.420 38.487 0.135 0.000 1.144 384 N HN 0.498 nan 8.380 nan 0.000 0.500 385 C N 5.427 124.753 119.300 0.043 0.000 2.225 385 C HA 0.535 4.997 4.460 0.003 0.000 0.323 385 C C 0.010 175.001 174.990 0.002 0.000 1.164 385 C CA -1.017 57.966 59.018 -0.058 0.000 1.565 385 C CB -2.261 25.435 27.740 -0.073 0.000 2.124 385 C HN 0.669 nan 8.230 nan 0.000 0.461 386 F N 0.641 120.590 119.950 -0.001 0.000 2.535 386 F HA 0.820 5.349 4.527 0.003 0.000 0.367 386 F C -0.005 175.800 175.800 0.008 0.000 1.096 386 F CA -1.254 56.746 58.000 -0.000 0.000 1.088 386 F CB 0.594 39.597 39.000 0.004 0.000 1.387 386 F HN 0.354 nan 8.300 nan 0.000 0.494 387 E N -0.018 120.352 120.200 0.283 0.000 2.195 387 E HA 0.322 4.674 4.350 0.003 0.000 0.271 387 E C -1.829 174.929 176.600 0.263 0.000 0.923 387 E CA -0.880 55.614 56.400 0.157 0.000 0.790 387 E CB 2.112 31.869 29.700 0.094 0.000 1.155 387 E HN 0.594 nan 8.360 nan 0.000 0.402 388 D N 2.252 122.761 120.400 0.181 0.000 2.375 388 D HA 0.254 4.896 4.640 0.003 0.000 0.247 388 D C -2.064 174.267 176.300 0.053 0.000 1.061 388 D CA -2.372 51.695 54.000 0.111 0.000 0.834 388 D CB 1.898 42.684 40.800 -0.023 0.000 1.247 388 D HN 0.015 nan 8.370 nan 0.000 0.489 389 P HA -0.051 nan 4.420 nan 0.000 0.217 389 P C 0.884 178.190 177.300 0.010 0.000 1.150 389 P CA 1.154 64.272 63.100 0.030 0.000 0.832 389 P CB 0.202 31.910 31.700 0.015 0.000 0.787 390 A N -1.323 121.439 122.820 -0.097 0.000 1.902 390 A HA -0.192 4.130 4.320 0.003 0.000 0.217 390 A C 1.860 179.430 177.584 -0.024 0.000 1.181 390 A CA 1.521 53.478 52.037 -0.133 0.000 0.623 390 A CB -1.592 17.223 19.000 -0.308 0.000 0.818 390 A HN 0.046 nan 8.150 nan 0.000 0.443 391 F N -0.430 119.542 119.950 0.037 0.000 2.118 391 F HA -0.031 4.498 4.527 0.003 0.000 0.293 391 F C 2.840 178.665 175.800 0.042 0.000 1.102 391 F CA 1.335 59.344 58.000 0.014 0.000 1.247 391 F CB -1.429 37.578 39.000 0.012 0.000 1.017 391 F HN 0.206 nan 8.300 nan 0.000 0.475 392 T N -0.174 114.546 114.554 0.277 0.000 2.869 392 T HA -0.170 4.182 4.350 0.003 0.000 0.270 392 T C 2.041 176.893 174.700 0.252 0.000 1.082 392 T CA 1.277 63.510 62.100 0.223 0.000 1.123 392 T CB -0.374 68.616 68.868 0.204 0.000 0.856 392 T HN 0.221 nan 8.240 nan 0.000 0.499 393 A N 0.901 123.847 122.820 0.210 0.000 1.872 393 A HA 0.019 4.341 4.320 0.003 0.000 0.214 393 A C 2.029 179.721 177.584 0.180 0.000 1.187 393 A CA 1.781 53.937 52.037 0.198 0.000 0.614 393 A CB -0.635 18.443 19.000 0.131 0.000 0.826 393 A HN 0.534 nan 8.150 nan 0.000 0.442 394 D N -1.821 118.671 120.400 0.154 0.000 2.219 394 D HA -0.117 4.525 4.640 0.003 0.000 0.205 394 D C 1.527 177.880 176.300 0.089 0.000 0.970 394 D CA 1.057 55.128 54.000 0.119 0.000 0.851 394 D CB -0.323 40.534 40.800 0.095 0.000 0.943 394 D HN 0.580 nan 8.370 nan 0.000 0.488 395 Y N 0.645 120.891 120.300 -0.090 0.000 2.224 395 Y HA -0.216 4.336 4.550 0.003 0.000 0.289 395 Y C 1.805 177.562 175.900 -0.238 0.000 1.146 395 Y CA 1.617 59.569 58.100 -0.246 0.000 1.182 395 Y CB -0.016 38.221 38.460 -0.372 0.000 0.983 395 Y HN 0.168 nan 8.280 nan 0.000 0.524 396 H N -1.314 117.769 119.070 0.021 0.000 2.595 396 H HA 0.092 4.650 4.556 0.003 0.000 0.265 396 H C 0.040 175.363 175.328 -0.010 0.000 0.953 396 H CA 0.620 56.639 56.048 -0.048 0.000 1.197 396 H CB -0.229 29.565 29.762 0.053 0.000 1.438 396 H HN 0.245 nan 8.280 nan 0.000 0.531 397 D N 2.298 122.777 120.400 0.131 0.000 2.363 397 D HA 0.003 4.645 4.640 0.003 0.000 0.263 397 D C -1.656 174.713 176.300 0.116 0.000 1.258 397 D CA -1.828 52.241 54.000 0.116 0.000 0.907 397 D CB 1.339 42.209 40.800 0.117 0.000 1.107 397 D HN 0.023 nan 8.370 nan 0.000 0.495 398 P HA -0.135 nan 4.420 nan 0.000 0.220 398 P C 0.284 177.732 177.300 0.247 0.000 1.144 398 P CA 1.131 64.356 63.100 0.207 0.000 0.800 398 P CB 0.189 31.936 31.700 0.078 0.000 0.772 399 E N -1.493 118.806 120.200 0.165 0.000 2.489 399 E HA 0.023 4.375 4.350 0.003 0.000 0.193 399 E C 1.470 178.174 176.600 0.172 0.000 1.057 399 E CA 0.482 56.978 56.400 0.160 0.000 0.866 399 E CB 0.085 29.852 29.700 0.112 0.000 0.916 399 E HN 0.302 nan 8.360 nan 0.000 0.500 400 K N -0.174 120.346 120.400 0.200 0.000 2.537 400 K HA 0.259 4.581 4.320 0.003 0.000 0.216 400 K C -0.088 176.722 176.600 0.350 0.000 1.349 400 K CA -0.307 56.152 56.287 0.286 0.000 0.841 400 K CB 0.846 33.515 32.500 0.281 0.000 1.659 400 K HN -0.218 nan 8.250 nan 0.000 0.435 401 R N 0.707 121.320 120.500 0.188 0.000 3.261 401 R HA -0.139 4.202 4.340 0.003 0.000 0.257 401 R C -0.734 175.668 176.300 0.170 0.000 1.014 401 R CA 0.225 56.368 56.100 0.072 0.000 0.681 401 R CB -2.105 28.230 30.300 0.059 0.000 1.155 401 R HN 0.333 nan 8.270 nan 0.000 0.424 402 A N 0.851 123.671 122.820 0.000 0.000 2.304 402 A HA 0.554 4.876 4.320 0.003 0.000 0.271 402 A C 0.977 178.396 177.584 -0.276 0.000 1.091 402 A CA -0.408 51.414 52.037 -0.358 0.000 0.812 402 A CB 0.357 18.915 19.000 -0.736 0.000 1.056 402 A HN 0.327 nan 8.150 nan 0.000 0.489 403 I N 1.161 121.497 120.570 -0.390 0.000 3.569 403 I HA 0.214 4.386 4.170 0.003 0.000 0.334 403 I C 1.146 177.007 176.117 -0.426 0.000 1.570 403 I CA -0.245 60.798 61.300 -0.429 0.000 1.082 403 I CB -1.222 36.647 38.000 -0.219 0.000 1.323 403 I HN 0.631 nan 8.210 nan 0.000 0.489 404 A N 1.941 124.433 122.820 -0.547 0.000 2.613 404 A HA 0.172 4.494 4.320 0.003 0.000 0.230 404 A C 0.357 177.538 177.584 -0.672 0.000 1.051 404 A CA 0.844 52.467 52.037 -0.690 0.000 0.754 404 A CB 0.094 18.477 19.000 -1.028 0.000 0.979 404 A HN 0.547 nan 8.150 nan 0.000 0.510 405 N N -0.797 117.553 118.700 -0.584 0.000 2.329 405 N HA 0.670 5.412 4.740 0.003 0.000 0.282 405 N C -1.300 174.037 175.510 -0.287 0.000 1.198 405 N CA 0.153 52.976 53.050 -0.379 0.000 0.790 405 N CB 2.352 40.728 38.487 -0.184 0.000 1.579 405 N HN 0.951 nan 8.380 nan 0.000 0.475 406 A N 1.943 124.681 122.820 -0.137 0.000 2.385 406 A HA 0.672 4.994 4.320 0.003 0.000 0.290 406 A C -0.918 176.658 177.584 -0.013 0.000 1.094 406 A CA -0.504 51.532 52.037 -0.000 0.000 0.729 406 A CB 0.486 19.600 19.000 0.189 0.000 1.194 406 A HN 0.558 nan 8.150 nan 0.000 0.442 407 I N 2.007 122.575 120.570 -0.004 0.000 2.433 407 I HA 0.483 4.655 4.170 0.003 0.000 0.292 407 I C -0.380 175.753 176.117 0.026 0.000 1.001 407 I CA -0.367 60.928 61.300 -0.009 0.000 1.119 407 I CB 2.511 40.489 38.000 -0.036 0.000 1.289 407 I HN 0.571 nan 8.210 nan 0.000 0.438 408 T N 6.823 121.394 114.554 0.028 0.000 2.840 408 T HA 0.515 4.867 4.350 0.003 0.000 0.287 408 T C -0.333 174.356 174.700 -0.018 0.000 0.991 408 T CA -0.515 61.611 62.100 0.042 0.000 0.964 408 T CB 1.185 70.098 68.868 0.075 0.000 0.954 408 T HN 0.268 nan 8.240 nan 0.000 0.438 409 L N 3.318 124.506 121.223 -0.058 0.000 2.264 409 L HA 0.409 4.751 4.340 0.003 0.000 0.289 409 L C 0.558 177.268 176.870 -0.267 0.000 1.044 409 L CA -0.483 54.209 54.840 -0.246 0.000 0.807 409 L CB 0.750 42.535 42.059 -0.457 0.000 1.192 409 L HN 0.541 nan 8.230 nan 0.000 0.425 410 E N 3.880 123.933 120.200 -0.245 0.000 2.073 410 E HA 0.313 4.665 4.350 0.003 0.000 0.269 410 E C -0.901 175.608 176.600 -0.152 0.000 0.917 410 E CA -0.475 55.849 56.400 -0.127 0.000 0.757 410 E CB 1.295 30.973 29.700 -0.035 0.000 1.111 410 E HN 0.249 nan 8.360 nan 0.000 0.410 411 F N 0.485 120.476 119.950 0.069 0.000 2.378 411 F HA 0.088 4.617 4.527 0.003 0.000 0.319 411 F C 1.981 177.803 175.800 0.038 0.000 1.155 411 F CA -0.256 57.775 58.000 0.052 0.000 1.157 411 F CB 0.817 39.861 39.000 0.075 0.000 1.252 411 F HN 0.260 nan 8.300 nan 0.000 0.550 412 T N -0.923 113.801 114.554 0.283 0.000 3.088 412 T HA -0.066 4.286 4.350 0.003 0.000 0.259 412 T C 0.804 175.573 174.700 0.114 0.000 1.122 412 T CA 0.696 62.883 62.100 0.146 0.000 1.095 412 T CB -0.231 68.700 68.868 0.105 0.000 0.930 412 T HN 0.430 nan 8.240 nan 0.000 0.508 413 D N 1.293 121.775 120.400 0.137 0.000 2.338 413 D HA 0.150 4.792 4.640 0.003 0.000 0.239 413 D C 1.690 178.040 176.300 0.083 0.000 1.095 413 D CA 0.328 54.369 54.000 0.069 0.000 0.888 413 D CB -0.193 40.608 40.800 0.002 0.000 0.899 413 D HN 0.488 nan 8.370 nan 0.000 0.525 414 G N 1.871 110.734 108.800 0.106 0.000 2.166 414 G HA2 -0.279 3.683 3.960 0.003 0.000 0.260 414 G HA3 -0.279 3.683 3.960 0.003 0.000 0.260 414 G C 0.504 175.463 174.900 0.097 0.000 0.986 414 G CA 0.963 46.114 45.100 0.084 0.000 0.683 414 G HN 0.443 nan 8.290 nan 0.000 0.527 415 T N -1.863 112.783 114.554 0.154 0.000 2.881 415 T HA 0.730 5.082 4.350 0.003 0.000 0.291 415 T C -0.134 174.741 174.700 0.292 0.000 0.990 415 T CA -0.854 61.344 62.100 0.164 0.000 0.976 415 T CB 2.045 70.983 68.868 0.118 0.000 0.970 415 T HN 0.623 nan 8.240 nan 0.000 0.438 416 R N 1.804 122.420 120.500 0.194 0.000 2.596 416 R HA 0.783 5.125 4.340 0.003 0.000 0.267 416 R C -0.968 175.466 176.300 0.224 0.000 1.026 416 R CA -1.122 55.094 56.100 0.195 0.000 1.087 416 R CB 0.008 30.363 30.300 0.092 0.000 1.132 416 R HN 0.516 nan 8.270 nan 0.000 0.531 417 F N 0.823 120.799 119.950 0.044 0.000 2.385 417 F HA 0.246 4.774 4.527 0.003 0.000 0.336 417 F C 0.246 176.068 175.800 0.038 0.000 1.100 417 F CA -0.779 57.261 58.000 0.067 0.000 1.116 417 F CB 1.130 40.164 39.000 0.057 0.000 1.166 417 F HN 0.498 nan 8.300 nan 0.000 0.511 418 E N 1.866 122.101 120.200 0.058 0.000 2.614 418 E HA -0.109 4.243 4.350 0.003 0.000 0.245 418 E C -0.115 176.561 176.600 0.127 0.000 1.039 418 E CA 0.267 56.704 56.400 0.062 0.000 0.948 418 E CB -0.198 29.513 29.700 0.018 0.000 0.937 418 E HN 0.377 nan 8.360 nan 0.000 0.498 419 E N 3.503 123.766 120.200 0.105 0.000 2.757 419 E HA -0.072 4.280 4.350 0.003 0.000 0.238 419 E C -0.667 175.992 176.600 0.098 0.000 1.057 419 E CA -0.312 56.151 56.400 0.104 0.000 0.952 419 E CB 0.297 30.059 29.700 0.103 0.000 0.934 419 E HN 0.214 nan 8.360 nan 0.000 0.518 420 V N 4.946 124.916 119.914 0.094 0.000 2.637 420 V HA 0.107 4.229 4.120 0.003 0.000 0.296 420 V C 0.223 176.348 176.094 0.052 0.000 1.046 420 V CA -0.351 61.995 62.300 0.077 0.000 1.066 420 V CB 1.353 33.220 31.823 0.074 0.000 0.968 420 V HN 0.431 nan 8.190 nan 0.000 0.483 421 V N 5.118 125.060 119.914 0.047 0.000 2.525 421 V HA 0.402 4.524 4.120 0.003 0.000 0.299 421 V C -0.384 175.694 176.094 -0.028 0.000 1.034 421 V CA -0.563 61.745 62.300 0.014 0.000 0.863 421 V CB 1.906 33.786 31.823 0.094 0.000 0.999 421 V HN 0.589 nan 8.190 nan 0.000 0.423 422 V N 4.130 123.987 119.914 -0.096 0.000 2.313 422 V HA 0.343 4.465 4.120 0.003 0.000 0.278 422 V C 0.930 176.891 176.094 -0.220 0.000 1.017 422 V CA -0.215 62.028 62.300 -0.095 0.000 0.823 422 V CB 1.203 32.995 31.823 -0.052 0.000 1.010 422 V HN 0.953 nan 8.190 nan 0.000 0.443 423 E N 3.078 123.129 120.200 -0.249 0.000 2.046 423 E HA -0.026 4.326 4.350 0.003 0.000 0.190 423 E C -0.552 175.604 176.600 -0.741 0.000 0.982 423 E CA 1.287 57.357 56.400 -0.549 0.000 0.800 423 E CB 0.223 29.550 29.700 -0.623 0.000 0.756 423 E HN 0.708 nan 8.360 nan 0.000 0.449 424 Y N 0.297 120.480 120.300 -0.195 0.000 2.393 424 Y HA 0.307 4.859 4.550 0.003 0.000 0.341 424 Y C -2.150 173.702 175.900 -0.080 0.000 0.988 424 Y CA -3.175 54.760 58.100 -0.274 0.000 1.078 424 Y CB 1.182 39.364 38.460 -0.462 0.000 1.203 424 Y HN -0.018 nan 8.280 nan 0.000 0.453 425 P HA 0.117 nan 4.420 nan 0.000 0.274 425 P C 0.962 178.402 177.300 0.234 0.000 1.256 425 P CA -0.253 62.964 63.100 0.195 0.000 0.795 425 P CB 1.660 33.513 31.700 0.253 0.000 1.038 426 I N 0.574 121.264 120.570 0.200 0.000 2.361 426 I HA -0.154 4.018 4.170 0.003 0.000 0.251 426 I C 1.948 178.178 176.117 0.188 0.000 1.133 426 I CA 1.926 63.321 61.300 0.159 0.000 1.413 426 I CB -0.699 37.362 38.000 0.102 0.000 1.073 426 I HN 0.456 nan 8.210 nan 0.000 0.424 427 G N -0.297 108.658 108.800 0.258 0.000 2.744 427 G HA2 -0.147 3.814 3.960 0.003 0.000 0.211 427 G HA3 -0.147 3.814 3.960 0.003 0.000 0.211 427 G C 0.808 175.870 174.900 0.270 0.000 1.143 427 G CA -0.125 45.164 45.100 0.315 0.000 0.788 427 G HN 0.438 nan 8.290 nan 0.000 0.534 428 H N 0.342 119.499 119.070 0.146 0.000 2.607 428 H HA 0.358 4.916 4.556 0.003 0.000 0.367 428 H C 1.596 176.948 175.328 0.040 0.000 1.181 428 H CA 0.200 56.287 56.048 0.065 0.000 1.402 428 H CB 1.616 31.443 29.762 0.109 0.000 1.474 428 H HN 0.016 nan 8.280 nan 0.000 0.596 429 A N 4.659 127.307 122.820 -0.288 0.000 2.019 429 A HA -0.146 4.176 4.320 0.003 0.000 0.219 429 A C 2.029 179.654 177.584 0.069 0.000 1.164 429 A CA 1.171 53.156 52.037 -0.087 0.000 0.644 429 A CB -0.156 18.716 19.000 -0.212 0.000 0.805 429 A HN 0.764 nan 8.150 nan 0.000 0.449 430 R N -1.011 119.612 120.500 0.205 0.000 2.335 430 R HA 0.175 4.517 4.340 0.003 0.000 0.223 430 R C 0.311 176.604 176.300 -0.012 0.000 0.940 430 R CA 0.015 56.085 56.100 -0.049 0.000 1.086 430 R CB 0.222 30.234 30.300 -0.479 0.000 1.073 430 R HN 0.218 nan 8.270 nan 0.000 0.504 431 R N 0.180 120.729 120.500 0.082 0.000 2.616 431 R HA 0.211 4.553 4.340 0.003 0.000 0.427 431 R C 0.802 177.139 176.300 0.062 0.000 1.030 431 R CA -0.268 55.879 56.100 0.079 0.000 1.133 431 R CB 0.564 30.939 30.300 0.126 0.000 1.444 431 R HN 0.023 nan 8.270 nan 0.000 0.578 432 R N 0.816 121.346 120.500 0.050 0.000 2.159 432 R HA -0.154 4.188 4.340 0.003 0.000 0.237 432 R C 1.728 178.019 176.300 -0.015 0.000 1.131 432 R CA 1.183 57.292 56.100 0.015 0.000 0.982 432 R CB -0.000 30.323 30.300 0.038 0.000 0.868 432 R HN 0.393 nan 8.270 nan 0.000 0.453 433 Q N 0.242 120.049 119.800 0.011 0.000 2.224 433 Q HA -0.116 4.226 4.340 0.003 0.000 0.203 433 Q C 0.808 176.807 176.000 -0.001 0.000 0.970 433 Q CA 1.343 57.152 55.803 0.009 0.000 0.865 433 Q CB 0.293 29.044 28.738 0.023 0.000 0.922 433 Q HN 0.299 nan 8.270 nan 0.000 0.445 434 D N -1.822 118.582 120.400 0.006 0.000 2.379 434 D HA 0.030 4.672 4.640 0.003 0.000 0.218 434 D C 1.509 177.797 176.300 -0.020 0.000 1.006 434 D CA 0.869 54.871 54.000 0.003 0.000 0.893 434 D CB 0.260 41.077 40.800 0.029 0.000 1.019 434 D HN 0.356 nan 8.370 nan 0.000 0.503 435 G N 1.515 110.303 108.800 -0.020 0.000 2.396 435 G HA2 -0.107 3.855 3.960 0.003 0.000 0.214 435 G HA3 -0.107 3.855 3.960 0.003 0.000 0.214 435 G C 1.642 176.454 174.900 -0.145 0.000 1.166 435 G CA 0.049 45.123 45.100 -0.044 0.000 0.793 435 G HN 0.075 nan 8.290 nan 0.000 0.533 436 I N 2.103 122.539 120.570 -0.223 0.000 2.151 436 I HA -0.098 4.074 4.170 0.003 0.000 0.243 436 I C 0.017 175.987 176.117 -0.245 0.000 1.080 436 I CA 0.972 62.033 61.300 -0.398 0.000 1.339 436 I CB -2.011 35.691 38.000 -0.497 0.000 1.039 436 I HN 0.102 nan 8.210 nan 0.000 0.409 437 P HA -0.176 nan 4.420 nan 0.000 0.215 437 P C 1.714 178.962 177.300 -0.087 0.000 1.157 437 P CA 1.563 64.614 63.100 -0.082 0.000 0.874 437 P CB -0.076 31.593 31.700 -0.052 0.000 0.790 438 K N -0.584 119.755 120.400 -0.101 0.000 2.063 438 K HA -0.124 4.198 4.320 0.003 0.000 0.208 438 K C 2.146 178.678 176.600 -0.113 0.000 1.048 438 K CA 1.088 57.313 56.287 -0.104 0.000 0.928 438 K CB -1.270 31.164 32.500 -0.110 0.000 0.713 438 K HN 0.230 nan 8.250 nan 0.000 0.442 439 L N 1.027 122.151 121.223 -0.166 0.000 2.093 439 L HA -0.148 4.193 4.340 0.003 0.000 0.208 439 L C 2.061 178.870 176.870 -0.101 0.000 1.085 439 L CA 0.868 55.587 54.840 -0.202 0.000 0.755 439 L CB -0.011 41.799 42.059 -0.415 0.000 0.904 439 L HN -0.151 nan 8.230 nan 0.000 0.435 440 V N -0.208 119.659 119.914 -0.078 0.000 2.548 440 V HA -0.221 3.901 4.120 0.003 0.000 0.249 440 V C 2.061 178.207 176.094 0.087 0.000 1.055 440 V CA 1.704 64.030 62.300 0.043 0.000 1.065 440 V CB -0.727 31.116 31.823 0.035 0.000 0.681 440 V HN 0.473 nan 8.190 nan 0.000 0.462 441 D N 0.295 120.704 120.400 0.016 0.000 2.117 441 D HA -0.174 4.468 4.640 0.003 0.000 0.198 441 D C 2.119 178.428 176.300 0.014 0.000 0.982 441 D CA 1.376 55.380 54.000 0.006 0.000 0.828 441 D CB -0.170 40.612 40.800 -0.031 0.000 0.967 441 D HN 0.428 nan 8.370 nan 0.000 0.464 442 K N -0.089 120.316 120.400 0.009 0.000 2.032 442 K HA -0.178 4.144 4.320 0.003 0.000 0.209 442 K C 2.136 178.798 176.600 0.104 0.000 1.048 442 K CA 0.827 57.123 56.287 0.015 0.000 0.927 442 K CB -0.282 32.206 32.500 -0.019 0.000 0.712 442 K HN 0.002 nan 8.250 nan 0.000 0.441 443 F N 2.081 122.022 119.950 -0.015 0.000 2.102 443 F HA -0.137 4.392 4.527 0.003 0.000 0.298 443 F C 1.752 177.583 175.800 0.052 0.000 1.105 443 F CA 1.667 59.687 58.000 0.033 0.000 1.239 443 F CB -0.103 38.915 39.000 0.029 0.000 0.991 443 F HN -0.034 nan 8.300 nan 0.000 0.474 444 K N 0.213 120.601 120.400 -0.020 0.000 2.057 444 K HA -0.157 4.165 4.320 0.003 0.000 0.207 444 K C 2.172 178.704 176.600 -0.113 0.000 1.049 444 K CA 1.922 58.130 56.287 -0.132 0.000 0.931 444 K CB -0.335 32.150 32.500 -0.025 0.000 0.714 444 K HN 0.339 nan 8.250 nan 0.000 0.440 445 I N 1.678 122.218 120.570 -0.050 0.000 2.113 445 I HA -0.316 3.855 4.170 0.003 0.000 0.238 445 I C 1.954 178.049 176.117 -0.036 0.000 1.070 445 I CA 1.113 62.391 61.300 -0.037 0.000 1.332 445 I CB -0.450 37.536 38.000 -0.024 0.000 1.044 445 I HN 0.213 nan 8.210 nan 0.000 0.402 446 N N 1.046 119.738 118.700 -0.014 0.000 2.094 446 N HA -0.193 4.549 4.740 0.003 0.000 0.191 446 N C 1.969 177.466 175.510 -0.021 0.000 1.023 446 N CA 1.411 54.472 53.050 0.018 0.000 0.857 446 N CB -0.516 38.032 38.487 0.101 0.000 1.013 446 N HN 0.336 nan 8.380 nan 0.000 0.426 447 L N 0.801 121.954 121.223 -0.116 0.000 2.042 447 L HA -0.156 4.185 4.340 0.003 0.000 0.210 447 L C 2.393 179.289 176.870 0.043 0.000 1.076 447 L CA 1.214 56.031 54.840 -0.038 0.000 0.749 447 L CB -0.433 41.455 42.059 -0.286 0.000 0.893 447 L HN 0.137 nan 8.230 nan 0.000 0.432 448 A N -0.092 122.710 122.820 -0.031 0.000 2.015 448 A HA -0.182 4.139 4.320 0.003 0.000 0.219 448 A C 2.291 179.841 177.584 -0.056 0.000 1.163 448 A CA 1.174 53.195 52.037 -0.026 0.000 0.646 448 A CB -0.436 18.544 19.000 -0.035 0.000 0.806 448 A HN 0.350 nan 8.150 nan 0.000 0.448 449 R N -0.830 119.628 120.500 -0.069 0.000 2.159 449 R HA -0.117 4.224 4.340 0.003 0.000 0.237 449 R C 1.670 177.864 176.300 -0.178 0.000 1.131 449 R CA 1.522 57.567 56.100 -0.090 0.000 0.982 449 R CB -0.070 30.200 30.300 -0.051 0.000 0.868 449 R HN 0.554 nan 8.270 nan 0.000 0.453 450 Q N -1.291 118.311 119.800 -0.329 0.000 2.369 450 Q HA 0.184 4.526 4.340 0.003 0.000 0.254 450 Q C -0.197 175.401 176.000 -0.670 0.000 0.858 450 Q CA 0.467 55.911 55.803 -0.597 0.000 0.961 450 Q CB 0.809 28.976 28.738 -0.951 0.000 1.119 450 Q HN 0.119 nan 8.270 nan 0.000 0.538 451 F N 2.322 122.234 119.950 -0.063 0.000 2.523 451 F HA 0.499 5.028 4.527 0.003 0.000 0.329 451 F C -2.028 173.726 175.800 -0.077 0.000 1.061 451 F CA -2.817 55.136 58.000 -0.079 0.000 0.967 451 F CB 0.630 39.561 39.000 -0.115 0.000 1.218 451 F HN -0.204 nan 8.300 nan 0.000 0.480 452 P HA 0.019 nan 4.420 nan 0.000 0.274 452 P C 0.704 178.019 177.300 0.024 0.000 1.231 452 P CA -0.025 63.102 63.100 0.044 0.000 0.790 452 P CB 1.214 32.930 31.700 0.026 0.000 0.951 453 T N 1.480 116.034 114.554 0.001 0.000 2.653 453 T HA -0.257 4.094 4.350 0.003 0.000 0.267 453 T C 1.885 176.569 174.700 -0.027 0.000 1.037 453 T CA 1.650 63.742 62.100 -0.013 0.000 1.159 453 T CB -0.343 68.515 68.868 -0.016 0.000 0.859 453 T HN 0.283 nan 8.240 nan 0.000 0.449 454 R N 0.636 121.119 120.500 -0.027 0.000 2.080 454 R HA -0.074 4.268 4.340 0.003 0.000 0.236 454 R C 2.599 178.855 176.300 -0.074 0.000 1.137 454 R CA 2.151 58.225 56.100 -0.043 0.000 0.943 454 R CB -1.261 29.017 30.300 -0.036 0.000 0.846 454 R HN 0.694 nan 8.270 nan 0.000 0.431 455 Q N 0.672 120.422 119.800 -0.085 0.000 2.135 455 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 455 Q C 1.998 177.853 176.000 -0.243 0.000 0.981 455 Q CA 1.665 57.360 55.803 -0.180 0.000 0.856 455 Q CB 0.065 28.696 28.738 -0.179 0.000 0.902 455 Q HN 0.440 nan 8.270 nan 0.000 0.425 456 Q N -0.224 119.491 119.800 -0.141 0.000 2.096 456 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 456 Q C 2.134 178.050 176.000 -0.140 0.000 0.982 456 Q CA 1.752 57.468 55.803 -0.145 0.000 0.850 456 Q CB -0.045 28.654 28.738 -0.065 0.000 0.901 456 Q HN 0.525 nan 8.270 nan 0.000 0.422 457 Q N 0.095 119.837 119.800 -0.096 0.000 2.079 457 Q HA -0.128 4.214 4.340 0.003 0.000 0.200 457 Q C 2.116 178.076 176.000 -0.068 0.000 0.974 457 Q CA 0.910 56.675 55.803 -0.063 0.000 0.840 457 Q CB -0.082 28.630 28.738 -0.044 0.000 0.898 457 Q HN 0.230 nan 8.270 nan 0.000 0.430 458 R N 0.705 121.142 120.500 -0.105 0.000 2.073 458 R HA -0.126 4.216 4.340 0.003 0.000 0.234 458 R C 2.107 178.341 176.300 -0.111 0.000 1.134 458 R CA 1.181 57.219 56.100 -0.103 0.000 0.952 458 R CB -0.152 30.067 30.300 -0.135 0.000 0.850 458 R HN 0.220 nan 8.270 nan 0.000 0.433 459 I N 0.758 121.199 120.570 -0.215 0.000 2.113 459 I HA -0.316 3.856 4.170 0.003 0.000 0.238 459 I C 2.490 178.625 176.117 0.030 0.000 1.070 459 I CA 0.984 62.146 61.300 -0.229 0.000 1.332 459 I CB -0.368 37.320 38.000 -0.521 0.000 1.044 459 I HN 0.294 nan 8.210 nan 0.000 0.402 460 L N 0.876 122.111 121.223 0.020 0.000 2.042 460 L HA -0.260 4.082 4.340 0.003 0.000 0.210 460 L C 2.437 179.397 176.870 0.150 0.000 1.076 460 L CA 2.111 57.042 54.840 0.151 0.000 0.749 460 L CB -0.560 41.535 42.059 0.061 0.000 0.893 460 L HN 0.367 nan 8.230 nan 0.000 0.432 461 E N -1.173 119.074 120.200 0.079 0.000 2.106 461 E HA -0.178 4.174 4.350 0.003 0.000 0.192 461 E C 2.148 178.805 176.600 0.093 0.000 0.984 461 E CA 1.168 57.611 56.400 0.072 0.000 0.806 461 E CB 0.138 29.858 29.700 0.033 0.000 0.750 461 E HN 0.357 nan 8.360 nan 0.000 0.458 462 V N 0.321 120.304 119.914 0.115 0.000 2.446 462 V HA -0.167 3.954 4.120 0.003 0.000 0.244 462 V C 2.175 178.390 176.094 0.202 0.000 1.039 462 V CA 1.426 63.812 62.300 0.144 0.000 1.045 462 V CB -0.186 31.744 31.823 0.177 0.000 0.681 462 V HN 0.174 nan 8.190 nan 0.000 0.459 463 S N 0.591 116.474 115.700 0.305 0.000 2.365 463 S HA -0.169 4.303 4.470 0.003 0.000 0.225 463 S C 1.910 176.684 174.600 0.289 0.000 1.039 463 S CA 1.683 60.089 58.200 0.343 0.000 1.033 463 S CB -0.421 63.056 63.200 0.461 0.000 0.887 463 S HN 0.458 nan 8.310 nan 0.000 0.447 464 L N 1.032 122.396 121.223 0.235 0.000 2.201 464 L HA -0.012 4.329 4.340 0.003 0.000 0.212 464 L C 0.902 177.893 176.870 0.202 0.000 1.105 464 L CA 0.584 55.557 54.840 0.223 0.000 0.775 464 L CB -0.395 41.768 42.059 0.173 0.000 0.913 464 L HN 0.210 nan 8.230 nan 0.000 0.440 465 D N 0.553 121.019 120.400 0.111 0.000 2.374 465 D HA -0.006 4.636 4.640 0.003 0.000 0.240 465 D C 1.195 177.426 176.300 -0.114 0.000 1.229 465 D CA 0.087 54.093 54.000 0.009 0.000 0.895 465 D CB 0.829 41.636 40.800 0.012 0.000 1.046 465 D HN -0.023 nan 8.370 nan 0.000 0.498 466 R N 2.960 123.281 120.500 -0.298 0.000 2.073 466 R HA -0.162 4.180 4.340 0.003 0.000 0.234 466 R C 1.734 177.852 176.300 -0.303 0.000 1.134 466 R CA 1.390 57.151 56.100 -0.564 0.000 0.952 466 R CB -0.268 29.630 30.300 -0.669 0.000 0.850 466 R HN 0.523 nan 8.270 nan 0.000 0.433 467 A N 0.894 123.593 122.820 -0.200 0.000 1.908 467 A HA -0.208 4.114 4.320 0.003 0.000 0.218 467 A C 2.232 179.748 177.584 -0.113 0.000 1.181 467 A CA 1.666 53.617 52.037 -0.143 0.000 0.627 467 A CB -0.530 18.408 19.000 -0.103 0.000 0.818 467 A HN 0.335 nan 8.150 nan 0.000 0.445 468 R N -0.738 119.710 120.500 -0.088 0.000 2.115 468 R HA 0.043 4.385 4.340 0.003 0.000 0.226 468 R C 2.016 178.283 176.300 -0.054 0.000 1.100 468 R CA 0.993 57.062 56.100 -0.052 0.000 0.980 468 R CB -0.220 30.068 30.300 -0.020 0.000 0.875 468 R HN 0.516 nan 8.270 nan 0.000 0.445 469 L N 0.976 122.144 121.223 -0.091 0.000 2.131 469 L HA -0.069 4.273 4.340 0.003 0.000 0.206 469 L C 1.370 178.150 176.870 -0.150 0.000 1.087 469 L CA 1.729 56.495 54.840 -0.122 0.000 0.767 469 L CB -0.371 41.590 42.059 -0.164 0.000 0.917 469 L HN 0.297 nan 8.230 nan 0.000 0.441 470 E N -0.271 119.834 120.200 -0.158 0.000 2.204 470 E HA -0.177 4.175 4.350 0.003 0.000 0.195 470 E C 0.650 177.191 176.600 -0.097 0.000 0.990 470 E CA 0.467 56.785 56.400 -0.137 0.000 0.821 470 E CB 0.091 29.696 29.700 -0.159 0.000 0.750 470 E HN 0.649 nan 8.360 nan 0.000 0.477 474 V N 1.459 121.419 119.914 0.077 0.000 2.252 474 V HA -0.384 3.738 4.120 0.003 0.000 0.255 474 V C 2.359 178.546 176.094 0.153 0.000 1.071 474 V CA 2.566 64.938 62.300 0.120 0.000 1.050 474 V CB -0.726 31.150 31.823 0.088 0.000 0.654 474 V HN 0.899 nan 8.190 nan 0.000 0.448 475 N N 0.373 119.136 118.700 0.105 0.000 2.149 475 N HA -0.264 4.477 4.740 0.003 0.000 0.188 475 N C 1.682 177.254 175.510 0.103 0.000 1.019 475 N CA 2.107 55.216 53.050 0.098 0.000 0.857 475 N CB -0.448 38.077 38.487 0.064 0.000 0.997 475 N HN 0.658 nan 8.380 nan 0.000 0.426 476 E N -0.629 119.635 120.200 0.106 0.000 2.152 476 E HA -0.147 4.205 4.350 0.003 0.000 0.192 476 E C 1.567 178.250 176.600 0.138 0.000 0.983 476 E CA 0.589 57.047 56.400 0.097 0.000 0.818 476 E CB -0.178 29.571 29.700 0.082 0.000 0.758 476 E HN 0.402 nan 8.360 nan 0.000 0.467 477 Y N 1.091 121.438 120.300 0.078 0.000 2.184 477 Y HA -0.104 4.448 4.550 0.003 0.000 0.290 477 Y C 1.818 177.845 175.900 0.211 0.000 1.129 477 Y CA 1.212 59.387 58.100 0.126 0.000 1.144 477 Y CB -0.124 38.412 38.460 0.126 0.000 0.995 477 Y HN -0.067 nan 8.280 nan 0.000 0.513 478 L N -0.003 121.310 121.223 0.151 0.000 2.265 478 L HA -0.199 4.143 4.340 0.003 0.000 0.215 478 L C 1.650 178.584 176.870 0.107 0.000 1.117 478 L CA 1.192 56.097 54.840 0.109 0.000 0.782 478 L CB -0.560 41.565 42.059 0.111 0.000 0.914 478 L HN 0.225 nan 8.230 nan 0.000 0.441 479 D N 0.341 120.777 120.400 0.060 0.000 2.264 479 D HA -0.102 4.540 4.640 0.003 0.000 0.208 479 D C 2.231 178.505 176.300 -0.044 0.000 0.966 479 D CA 0.927 54.943 54.000 0.026 0.000 0.864 479 D CB 0.087 40.898 40.800 0.019 0.000 0.933 479 D HN 0.353 nan 8.370 nan 0.000 0.499 480 L N -0.432 120.716 121.223 -0.125 0.000 2.551 480 L HA -0.107 4.234 4.340 0.003 0.000 0.228 480 L C 0.987 177.523 176.870 -0.557 0.000 1.153 480 L CA 0.597 55.230 54.840 -0.346 0.000 0.851 480 L CB -0.166 41.598 42.059 -0.492 0.000 0.959 480 L HN 0.053 nan 8.230 nan 0.000 0.451 481 Y N -1.468 118.654 120.300 -0.297 0.000 2.555 481 Y HA 0.206 4.758 4.550 0.003 0.000 0.259 481 Y C 0.652 176.580 175.900 0.047 0.000 1.179 481 Y CA -0.593 57.364 58.100 -0.239 0.000 1.230 481 Y CB 0.193 38.623 38.460 -0.051 0.000 1.146 481 Y HN -0.216 nan 8.280 nan 0.000 0.526 482 V N 2.405 122.382 119.914 0.105 0.000 2.649 482 V HA 0.097 4.219 4.120 0.003 0.000 0.292 482 V C 0.675 176.854 176.094 0.141 0.000 1.055 482 V CA -0.819 61.555 62.300 0.124 0.000 1.023 482 V CB 0.944 32.802 31.823 0.058 0.000 0.992 482 V HN 0.076 nan 8.190 nan 0.000 0.480 483 I N 0.000 120.648 120.570 0.130 0.000 2.984 483 I HA 0.000 4.172 4.170 0.003 0.000 0.288 483 I CA 0.000 61.358 61.300 0.097 0.000 1.566 483 I CB 0.000 38.016 38.000 0.027 0.000 1.214 483 I HN 0.000 nan 8.210 nan 0.000 0.494