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 2vs4_1_A DATA FIRST_RESID 81 DATA SEQUENCE SKLKLSDWFN PFKRPEVVTM TKWKAPVVWE GTYNRAVLDN YYAKQKITVG DATA SEQUENCE LTVFAVGRYI EHYLEEFLTS ANKHFMVGHP VIFYIMVDDV SRMPLIELGP DATA SEQUENCE LRSFKVFKIK PEKRWQDISM MRMKTIGEHI VAHIQHEVDF LFCMDVDQVF DATA SEQUENCE QDKFGVETLG ESVAQLQAWW YKADPNDFTY ERRKESAAYI PFGEGDFYYH DATA SEQUENCE AAIFGGTPTQ VLNITQECFK GILKDKKNDI EAQWHEESHL NKYFLLNKPT DATA SEQUENCE KILSPEYCWD YHIGLPADIK LVKMSWQTKE YNVVRNNV 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.666 174.600 0.109 0.000 1.055 81 S CA 0.000 58.271 58.200 0.118 0.000 1.107 81 S CB 0.000 63.260 63.200 0.099 0.000 0.593 82 K N 1.120 121.594 120.400 0.124 0.000 5.898 82 K HA -0.174 4.144 4.320 -0.004 0.000 0.595 82 K C -1.484 175.137 176.600 0.036 0.000 1.356 82 K CA -0.057 56.282 56.287 0.086 0.000 1.535 82 K CB -1.189 31.350 32.500 0.065 0.000 1.834 82 K HN 0.542 nan 8.250 nan 0.000 0.372 83 L N 4.089 125.298 121.223 -0.024 0.000 2.433 83 L HA 0.220 4.558 4.340 -0.004 0.000 0.275 83 L C -0.123 176.732 176.870 -0.025 0.000 1.128 83 L CA 0.779 55.495 54.840 -0.207 0.000 0.875 83 L CB 0.453 42.159 42.059 -0.589 0.000 1.171 83 L HN 0.353 nan 8.230 nan 0.000 0.463 84 K N 4.216 124.631 120.400 0.026 0.000 2.123 84 K HA 0.206 4.524 4.320 -0.004 0.000 0.259 84 K C 0.667 177.356 176.600 0.148 0.000 0.960 84 K CA -0.825 55.510 56.287 0.080 0.000 0.872 84 K CB 1.852 34.382 32.500 0.050 0.000 1.079 84 K HN 0.523 nan 8.250 nan 0.000 0.440 85 L N 2.475 123.769 121.223 0.119 0.000 2.043 85 L HA -0.249 4.088 4.340 -0.004 0.000 0.212 85 L C 1.961 178.686 176.870 -0.240 0.000 1.075 85 L CA 2.202 57.036 54.840 -0.009 0.000 0.752 85 L CB -0.589 41.457 42.059 -0.022 0.000 0.891 85 L HN 0.831 nan 8.230 nan 0.000 0.432 86 S N -1.958 113.692 115.700 -0.084 0.000 2.474 86 S HA -0.150 4.318 4.470 -0.004 0.000 0.235 86 S C 1.624 176.190 174.600 -0.058 0.000 0.997 86 S CA 0.885 59.035 58.200 -0.083 0.000 0.949 86 S CB -0.753 62.437 63.200 -0.017 0.000 0.766 86 S HN 0.491 nan 8.310 nan 0.000 0.517 87 D N 1.260 121.667 120.400 0.011 0.000 2.182 87 D HA -0.080 4.558 4.640 -0.004 0.000 0.201 87 D C 1.568 177.966 176.300 0.164 0.000 0.986 87 D CA 1.433 55.486 54.000 0.088 0.000 0.847 87 D CB -0.139 40.734 40.800 0.122 0.000 0.942 87 D HN 0.887 nan 8.370 nan 0.000 0.467 88 W N -1.756 119.579 121.300 0.058 0.000 2.413 88 W HA 0.285 4.943 4.660 -0.003 0.000 0.288 88 W C -0.535 176.107 176.519 0.205 0.000 0.958 88 W CA -0.514 56.894 57.345 0.106 0.000 1.333 88 W CB -0.234 29.279 29.460 0.088 0.000 1.002 88 W HN -0.241 nan 8.180 nan 0.000 0.562 89 F N 4.446 123.781 119.950 -1.025 0.000 2.426 89 F HA 0.503 5.028 4.527 -0.004 0.000 0.348 89 F C -0.657 174.883 175.800 -0.433 0.000 1.124 89 F CA -1.274 56.155 58.000 -0.953 0.000 1.008 89 F CB 0.992 39.063 39.000 -1.548 0.000 1.139 89 F HN -0.230 nan 8.300 nan 0.000 0.452 90 N N 8.423 126.606 118.700 -0.861 0.000 2.623 90 N HA 0.327 5.064 4.740 -0.004 0.000 0.256 90 N C -2.133 172.882 175.510 -0.825 0.000 1.045 90 N CA -2.432 50.253 53.050 -0.608 0.000 0.863 90 N CB 1.747 40.080 38.487 -0.256 0.000 1.182 90 N HN 0.276 nan 8.380 nan 0.000 0.523 91 P HA -0.101 nan 4.420 nan 0.000 0.218 91 P C 1.127 178.104 177.300 -0.539 0.000 1.149 91 P CA 0.991 63.611 63.100 -0.801 0.000 0.817 91 P CB -0.012 31.290 31.700 -0.663 0.000 0.785 92 F N 0.752 120.558 119.950 -0.240 0.000 2.373 92 F HA -0.099 4.426 4.527 -0.004 0.000 0.300 92 F C 2.252 177.955 175.800 -0.162 0.000 1.080 92 F CA 0.825 58.726 58.000 -0.166 0.000 1.417 92 F CB -0.742 38.177 39.000 -0.135 0.000 1.070 92 F HN -0.142 nan 8.300 nan 0.000 0.546 93 K N 0.138 120.496 120.400 -0.070 0.000 2.211 93 K HA 0.001 4.319 4.320 -0.004 0.000 0.203 93 K C 0.588 177.126 176.600 -0.103 0.000 1.050 93 K CA 0.793 57.029 56.287 -0.085 0.000 0.945 93 K CB -0.021 32.404 32.500 -0.125 0.000 0.732 93 K HN 0.119 nan 8.250 nan 0.000 0.451 94 R N 0.872 121.284 120.500 -0.146 0.000 2.748 94 R HA 0.158 4.496 4.340 -0.004 0.000 0.283 94 R C -2.098 174.075 176.300 -0.212 0.000 1.507 94 R CA -1.585 54.401 56.100 -0.191 0.000 1.666 94 R CB 0.677 30.835 30.300 -0.236 0.000 1.237 94 R HN 0.001 nan 8.270 nan 0.000 0.633 95 P HA -0.125 nan 4.420 nan 0.000 0.230 95 P C 0.700 177.925 177.300 -0.124 0.000 1.158 95 P CA 0.942 63.980 63.100 -0.104 0.000 0.769 95 P CB 0.493 32.174 31.700 -0.032 0.000 0.807 96 E N 0.730 120.827 120.200 -0.172 0.000 2.479 96 E HA 0.055 4.403 4.350 -0.004 0.000 0.193 96 E C 0.605 177.073 176.600 -0.221 0.000 1.049 96 E CA 0.079 56.380 56.400 -0.165 0.000 0.870 96 E CB -0.395 29.215 29.700 -0.150 0.000 0.944 96 E HN 0.158 nan 8.360 nan 0.000 0.492 97 V N -2.445 117.267 119.914 -0.337 0.000 3.141 97 V HA 0.535 4.653 4.120 -0.004 0.000 0.312 97 V C 0.122 176.105 176.094 -0.186 0.000 1.157 97 V CA -1.316 60.745 62.300 -0.398 0.000 1.041 97 V CB 1.739 32.842 31.823 -1.200 0.000 1.071 97 V HN -0.164 nan 8.190 nan 0.000 0.441 98 V N 2.348 122.307 119.914 0.074 0.000 2.446 98 V HA 0.278 4.396 4.120 -0.004 0.000 0.276 98 V C 1.501 177.783 176.094 0.314 0.000 1.030 98 V CA 1.021 63.454 62.300 0.222 0.000 1.033 98 V CB 0.442 32.502 31.823 0.396 0.000 0.993 98 V HN 1.224 nan 8.190 nan 0.000 0.477 99 T N 1.446 116.115 114.554 0.192 0.000 3.003 99 T HA 0.398 4.746 4.350 -0.004 0.000 0.261 99 T C 0.290 175.131 174.700 0.236 0.000 1.003 99 T CA -0.173 62.105 62.100 0.297 0.000 0.917 99 T CB 0.399 69.365 68.868 0.163 0.000 1.084 99 T HN 0.314 nan 8.240 nan 0.000 0.522 100 M N 2.638 122.299 119.600 0.102 0.000 2.421 100 M HA 0.428 4.906 4.480 -0.004 0.000 0.287 100 M C -0.263 175.995 176.300 -0.071 0.000 1.183 100 M CA -0.499 54.793 55.300 -0.012 0.000 0.916 100 M CB 2.105 34.696 32.600 -0.016 0.000 1.701 100 M HN 0.327 nan 8.290 nan 0.000 0.470 101 T N -1.155 113.237 114.554 -0.269 0.000 2.852 101 T HA 0.480 4.828 4.350 -0.004 0.000 0.281 101 T C 0.989 175.486 174.700 -0.339 0.000 0.993 101 T CA -0.550 61.271 62.100 -0.464 0.000 0.933 101 T CB 1.022 69.054 68.868 -1.394 0.000 1.187 101 T HN 0.822 nan 8.240 nan 0.000 0.559 102 K N -0.872 119.373 120.400 -0.258 0.000 2.361 102 K HA 0.080 4.398 4.320 -0.004 0.000 0.196 102 K C 1.147 177.837 176.600 0.150 0.000 1.039 102 K CA 0.181 56.488 56.287 0.034 0.000 1.001 102 K CB -0.234 32.375 32.500 0.181 0.000 0.795 102 K HN 0.847 nan 8.250 nan 0.000 0.495 103 W N 0.918 122.279 121.300 0.102 0.000 3.194 103 W HA 0.509 5.166 4.660 -0.004 0.000 0.408 103 W C -0.455 176.103 176.519 0.064 0.000 1.072 103 W CA -0.973 56.419 57.345 0.079 0.000 1.953 103 W CB 0.628 30.137 29.460 0.083 0.000 1.091 103 W HN -0.117 nan 8.180 nan 0.000 0.699 104 K N -0.440 119.926 120.400 -0.055 0.000 3.512 104 K HA -0.202 4.116 4.320 -0.004 0.000 0.309 104 K C 0.214 176.748 176.600 -0.110 0.000 1.350 104 K CA 1.122 57.379 56.287 -0.050 0.000 0.960 104 K CB -2.008 30.526 32.500 0.057 0.000 1.290 104 K HN 0.462 nan 8.250 nan 0.000 0.454 105 A N 1.271 123.923 122.820 -0.280 0.000 2.331 105 A HA 0.570 4.888 4.320 -0.004 0.000 0.283 105 A C -2.188 175.226 177.584 -0.284 0.000 1.142 105 A CA -1.039 50.876 52.037 -0.202 0.000 0.812 105 A CB 0.368 19.311 19.000 -0.094 0.000 1.074 105 A HN 0.028 nan 8.150 nan 0.000 0.497 106 P HA 0.320 nan 4.420 nan 0.000 0.282 106 P C -0.833 176.259 177.300 -0.347 0.000 1.249 106 P CA -0.221 62.545 63.100 -0.556 0.000 0.806 106 P CB 1.364 32.323 31.700 -1.234 0.000 0.984 107 V N 3.467 123.284 119.914 -0.162 0.000 2.313 107 V HA 0.112 4.229 4.120 -0.004 0.000 0.278 107 V C 0.443 176.634 176.094 0.161 0.000 1.017 107 V CA -0.778 61.508 62.300 -0.022 0.000 0.823 107 V CB 1.515 33.416 31.823 0.129 0.000 1.010 107 V HN 0.258 nan 8.190 nan 0.000 0.443 108 V N 5.085 125.015 119.914 0.028 0.000 2.415 108 V HA 0.221 4.339 4.120 -0.004 0.000 0.267 108 V C -0.346 175.872 176.094 0.206 0.000 1.042 108 V CA -0.189 62.258 62.300 0.245 0.000 1.000 108 V CB -0.170 31.713 31.823 0.101 0.000 1.015 108 V HN 0.824 nan 8.190 nan 0.000 0.478 109 W N 2.101 123.618 121.300 0.362 0.000 2.639 109 W HA 0.559 5.217 4.660 -0.003 0.000 0.347 109 W C 0.335 177.024 176.519 0.282 0.000 1.067 109 W CA -0.954 56.545 57.345 0.258 0.000 1.218 109 W CB 0.982 30.516 29.460 0.123 0.000 1.393 109 W HN 0.480 nan 8.180 nan 0.000 0.557 110 E N 0.848 121.304 120.200 0.426 0.000 2.529 110 E HA 0.311 4.659 4.350 -0.004 0.000 0.259 110 E C 1.077 177.728 176.600 0.085 0.000 0.966 110 E CA 1.984 58.533 56.400 0.248 0.000 0.937 110 E CB 0.284 30.051 29.700 0.112 0.000 0.923 110 E HN 0.668 nan 8.360 nan 0.000 0.468 111 G N 2.901 111.609 108.800 -0.154 0.000 2.254 111 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.225 111 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.225 111 G C 1.026 175.816 174.900 -0.184 0.000 1.003 111 G CA 0.812 45.806 45.100 -0.177 0.000 0.622 111 G HN 0.860 nan 8.290 nan 0.000 0.507 112 T N -1.371 113.131 114.554 -0.086 0.000 3.067 112 T HA 0.421 4.769 4.350 -0.004 0.000 0.257 112 T C 1.022 175.708 174.700 -0.024 0.000 1.105 112 T CA 1.141 63.159 62.100 -0.137 0.000 1.104 112 T CB -0.139 68.662 68.868 -0.110 0.000 0.925 112 T HN 1.279 nan 8.240 nan 0.000 0.498 113 Y N 0.341 120.769 120.300 0.213 0.000 2.419 113 Y HA 0.727 5.275 4.550 -0.003 0.000 0.328 113 Y C -0.173 175.888 175.900 0.268 0.000 1.162 113 Y CA -2.299 56.027 58.100 0.377 0.000 1.174 113 Y CB 0.710 39.493 38.460 0.539 0.000 1.228 113 Y HN -0.160 nan 8.280 nan 0.000 0.473 114 N N 3.229 122.222 118.700 0.488 0.000 2.936 114 N HA 0.146 4.884 4.740 -0.004 0.000 0.243 114 N C 0.732 176.479 175.510 0.395 0.000 1.149 114 N CA -0.266 52.974 53.050 0.317 0.000 0.914 114 N CB 0.298 38.934 38.487 0.249 0.000 1.179 114 N HN 0.971 nan 8.380 nan 0.000 0.502 115 R N 1.957 122.735 120.500 0.463 0.000 2.120 115 R HA -0.097 4.241 4.340 -0.004 0.000 0.234 115 R C 1.569 178.009 176.300 0.234 0.000 1.123 115 R CA 1.637 57.950 56.100 0.355 0.000 0.975 115 R CB 0.106 30.631 30.300 0.376 0.000 0.866 115 R HN 0.491 nan 8.270 nan 0.000 0.446 116 A N 0.203 123.141 122.820 0.198 0.000 1.883 116 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 116 A C 2.228 179.899 177.584 0.145 0.000 1.186 116 A CA 1.658 53.783 52.037 0.148 0.000 0.624 116 A CB -0.607 18.461 19.000 0.113 0.000 0.822 116 A HN 0.222 nan 8.150 nan 0.000 0.444 117 V N 0.066 120.072 119.914 0.153 0.000 2.343 117 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 117 V C 2.551 178.719 176.094 0.122 0.000 1.051 117 V CA 1.937 64.318 62.300 0.135 0.000 1.036 117 V CB -0.664 31.249 31.823 0.150 0.000 0.654 117 V HN 0.559 nan 8.190 nan 0.000 0.451 118 L N -0.672 120.629 121.223 0.130 0.000 2.072 118 L HA -0.120 4.217 4.340 -0.004 0.000 0.205 118 L C 2.388 179.387 176.870 0.214 0.000 1.079 118 L CA 1.345 56.229 54.840 0.072 0.000 0.752 118 L CB -0.714 41.373 42.059 0.045 0.000 0.906 118 L HN 0.309 nan 8.230 nan 0.000 0.436 119 D N 0.167 120.719 120.400 0.254 0.000 2.104 119 D HA -0.216 4.422 4.640 -0.004 0.000 0.194 119 D C 1.878 178.350 176.300 0.287 0.000 0.994 119 D CA 1.469 55.682 54.000 0.355 0.000 0.830 119 D CB -0.228 40.728 40.800 0.259 0.000 0.959 119 D HN 0.253 nan 8.370 nan 0.000 0.452 120 N N -0.280 118.529 118.700 0.183 0.000 2.120 120 N HA -0.233 4.504 4.740 -0.004 0.000 0.188 120 N C 1.865 177.456 175.510 0.136 0.000 1.024 120 N CA 1.125 54.256 53.050 0.135 0.000 0.852 120 N CB -0.454 38.098 38.487 0.108 0.000 1.003 120 N HN 0.191 nan 8.380 nan 0.000 0.424 121 Y N 0.011 120.295 120.300 -0.025 0.000 2.097 121 Y HA -0.232 4.316 4.550 -0.003 0.000 0.282 121 Y C 1.710 177.545 175.900 -0.109 0.000 1.152 121 Y CA 1.941 59.958 58.100 -0.138 0.000 1.136 121 Y CB -0.831 37.424 38.460 -0.341 0.000 0.975 121 Y HN 0.219 nan 8.280 nan 0.000 0.498 122 Y N -0.516 119.817 120.300 0.055 0.000 2.352 122 Y HA -0.115 4.433 4.550 -0.004 0.000 0.292 122 Y C 2.579 178.508 175.900 0.048 0.000 1.136 122 Y CA 0.496 58.562 58.100 -0.057 0.000 1.227 122 Y CB -0.446 37.949 38.460 -0.109 0.000 0.991 122 Y HN 0.271 nan 8.280 nan 0.000 0.545 123 A N 0.485 123.487 122.820 0.303 0.000 1.930 123 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 123 A C 2.107 179.733 177.584 0.070 0.000 1.175 123 A CA 1.427 53.581 52.037 0.195 0.000 0.627 123 A CB -0.378 18.685 19.000 0.105 0.000 0.815 123 A HN 0.335 nan 8.150 nan 0.000 0.443 124 K N -0.482 119.924 120.400 0.010 0.000 2.147 124 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 124 K C 1.752 178.318 176.600 -0.057 0.000 1.049 124 K CA 1.461 57.728 56.287 -0.035 0.000 0.936 124 K CB -0.126 32.336 32.500 -0.064 0.000 0.722 124 K HN 0.597 nan 8.250 nan 0.000 0.446 125 Q N 0.526 120.272 119.800 -0.090 0.000 2.403 125 Q HA 0.055 4.393 4.340 -0.004 0.000 0.203 125 Q C -0.645 175.365 176.000 0.017 0.000 0.932 125 Q CA -0.000 55.764 55.803 -0.065 0.000 0.945 125 Q CB 0.301 28.968 28.738 -0.119 0.000 1.045 125 Q HN 0.098 nan 8.270 nan 0.000 0.511 126 K N 1.528 121.956 120.400 0.047 0.000 3.490 126 K HA -0.197 4.121 4.320 -0.004 0.000 0.273 126 K C -0.042 176.606 176.600 0.080 0.000 0.916 126 K CA 0.291 56.618 56.287 0.066 0.000 0.718 126 K CB -1.959 30.562 32.500 0.034 0.000 1.477 126 K HN 0.472 nan 8.250 nan 0.000 0.452 127 I N -2.609 118.031 120.570 0.117 0.000 2.823 127 I HA 0.282 4.450 4.170 -0.004 0.000 0.290 127 I C 0.230 176.397 176.117 0.083 0.000 1.091 127 I CA -0.173 61.188 61.300 0.100 0.000 1.365 127 I CB 1.363 39.427 38.000 0.107 0.000 1.427 127 I HN -0.064 nan 8.210 nan 0.000 0.583 128 T N 4.331 118.929 114.554 0.073 0.000 2.876 128 T HA 0.574 4.922 4.350 -0.004 0.000 0.289 128 T C -0.552 174.203 174.700 0.093 0.000 1.014 128 T CA -0.449 61.690 62.100 0.064 0.000 0.986 128 T CB 1.969 70.872 68.868 0.059 0.000 1.021 128 T HN 0.462 nan 8.240 nan 0.000 0.458 129 V N 2.056 122.022 119.914 0.085 0.000 2.495 129 V HA 0.796 4.914 4.120 -0.004 0.000 0.298 129 V C 0.629 176.884 176.094 0.269 0.000 1.031 129 V CA -0.736 61.668 62.300 0.172 0.000 0.871 129 V CB 1.848 33.711 31.823 0.067 0.000 0.988 129 V HN 1.034 nan 8.190 nan 0.000 0.432 130 G N 2.977 111.995 108.800 0.364 0.000 2.434 130 G HA2 0.699 4.657 3.960 -0.004 0.000 0.330 130 G HA3 0.699 4.657 3.960 -0.004 0.000 0.330 130 G C -1.566 173.633 174.900 0.499 0.000 1.155 130 G CA -0.513 44.854 45.100 0.445 0.000 0.917 130 G HN 0.615 nan 8.290 nan 0.000 0.493 131 L N 1.127 122.623 121.223 0.454 0.000 2.476 131 L HA 0.645 4.982 4.340 -0.004 0.000 0.269 131 L C 0.200 177.292 176.870 0.371 0.000 0.965 131 L CA -0.488 54.547 54.840 0.325 0.000 0.845 131 L CB 1.924 44.033 42.059 0.084 0.000 1.259 131 L HN 0.755 nan 8.230 nan 0.000 0.403 132 T N 1.845 116.539 114.554 0.233 0.000 2.902 132 T HA 0.823 5.171 4.350 -0.004 0.000 0.283 132 T C -0.712 174.010 174.700 0.036 0.000 1.009 132 T CA -0.761 61.422 62.100 0.138 0.000 1.051 132 T CB 1.766 70.655 68.868 0.036 0.000 0.999 132 T HN 0.814 nan 8.240 nan 0.000 0.474 133 V N 2.969 122.842 119.914 -0.068 0.000 2.852 133 V HA 0.626 4.744 4.120 -0.004 0.000 0.300 133 V C -2.043 173.956 176.094 -0.158 0.000 1.205 133 V CA -1.031 61.190 62.300 -0.132 0.000 0.940 133 V CB 1.572 33.176 31.823 -0.364 0.000 1.047 133 V HN 0.908 nan 8.190 nan 0.000 0.429 134 F N 4.465 124.309 119.950 -0.176 0.000 2.458 134 F HA 0.904 5.429 4.527 -0.002 0.000 0.330 134 F C 0.546 176.280 175.800 -0.111 0.000 1.082 134 F CA -0.249 57.678 58.000 -0.122 0.000 0.995 134 F CB 2.251 41.179 39.000 -0.120 0.000 1.170 134 F HN 0.712 nan 8.300 nan 0.000 0.478 135 A N 2.480 125.364 122.820 0.107 0.000 2.530 135 A HA 0.698 5.016 4.320 -0.004 0.000 0.279 135 A C -1.796 175.846 177.584 0.097 0.000 1.109 135 A CA -0.532 51.571 52.037 0.110 0.000 0.763 135 A CB 0.583 19.647 19.000 0.106 0.000 1.257 135 A HN 0.492 nan 8.150 nan 0.000 0.424 136 V N 2.309 122.261 119.914 0.063 0.000 2.495 136 V HA 0.841 4.959 4.120 -0.004 0.000 0.298 136 V C 1.023 177.180 176.094 0.104 0.000 1.031 136 V CA 0.694 63.028 62.300 0.057 0.000 0.871 136 V CB 0.854 32.686 31.823 0.014 0.000 0.988 136 V HN 2.278 nan 8.190 nan 0.000 0.432 137 G N 5.030 113.897 108.800 0.113 0.000 2.539 137 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.256 137 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.256 137 G C 0.521 175.525 174.900 0.174 0.000 1.233 137 G CA 0.149 45.332 45.100 0.139 0.000 0.936 137 G HN 0.596 nan 8.290 nan 0.000 0.571 138 R N -0.270 120.333 120.500 0.172 0.000 2.377 138 R HA 0.026 4.364 4.340 -0.004 0.000 0.207 138 R C 2.118 178.476 176.300 0.097 0.000 1.075 138 R CA 1.449 57.612 56.100 0.105 0.000 1.035 138 R CB -0.808 29.495 30.300 0.006 0.000 0.857 138 R HN 0.670 nan 8.270 nan 0.000 0.475 139 Y N 0.230 120.557 120.300 0.046 0.000 2.352 139 Y HA -0.105 4.443 4.550 -0.004 0.000 0.292 139 Y C 2.217 178.184 175.900 0.111 0.000 1.136 139 Y CA 0.644 58.825 58.100 0.136 0.000 1.227 139 Y CB -0.182 38.405 38.460 0.211 0.000 0.991 139 Y HN -0.042 nan 8.280 nan 0.000 0.545 140 I N -0.087 120.617 120.570 0.223 0.000 2.113 140 I HA -0.293 3.874 4.170 -0.004 0.000 0.238 140 I C 1.993 178.156 176.117 0.077 0.000 1.070 140 I CA 1.577 62.956 61.300 0.133 0.000 1.332 140 I CB -0.297 37.757 38.000 0.090 0.000 1.044 140 I HN 0.142 nan 8.210 nan 0.000 0.402 141 E N -0.167 120.065 120.200 0.053 0.000 2.106 141 E HA -0.198 4.149 4.350 -0.004 0.000 0.192 141 E C 2.179 178.723 176.600 -0.094 0.000 0.984 141 E CA 1.069 57.468 56.400 -0.002 0.000 0.806 141 E CB -0.187 29.521 29.700 0.013 0.000 0.750 141 E HN 0.498 nan 8.360 nan 0.000 0.458 142 H N -1.929 116.962 119.070 -0.299 0.000 2.436 142 H HA -0.015 4.538 4.556 -0.004 0.000 0.294 142 H C 0.889 175.842 175.328 -0.625 0.000 1.048 142 H CA 1.355 57.032 56.048 -0.619 0.000 1.353 142 H CB 0.383 29.462 29.762 -1.138 0.000 1.414 142 H HN 0.323 nan 8.280 nan 0.000 0.536 143 Y N -1.919 118.469 120.300 0.146 0.000 2.441 143 Y HA -0.004 4.544 4.550 -0.004 0.000 0.266 143 Y C 1.996 177.987 175.900 0.151 0.000 1.093 143 Y CA -0.374 57.808 58.100 0.136 0.000 1.246 143 Y CB 0.214 38.752 38.460 0.131 0.000 1.262 143 Y HN -0.059 nan 8.280 nan 0.000 0.518 144 L N 1.349 122.722 121.223 0.250 0.000 2.012 144 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 144 L C 2.454 179.436 176.870 0.186 0.000 1.073 144 L CA 2.025 56.981 54.840 0.194 0.000 0.748 144 L CB -0.580 41.542 42.059 0.105 0.000 0.891 144 L HN 0.239 nan 8.230 nan 0.000 0.431 145 E N 0.010 120.287 120.200 0.129 0.000 2.023 145 E HA -0.270 4.078 4.350 -0.004 0.000 0.196 145 E C 2.048 178.722 176.600 0.123 0.000 1.003 145 E CA 1.930 58.391 56.400 0.102 0.000 0.809 145 E CB -0.180 29.558 29.700 0.064 0.000 0.755 145 E HN 0.656 nan 8.360 nan 0.000 0.449 146 E N -0.543 119.748 120.200 0.152 0.000 2.085 146 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 146 E C 2.050 178.755 176.600 0.175 0.000 0.994 146 E CA 1.184 57.679 56.400 0.159 0.000 0.801 146 E CB -0.353 29.464 29.700 0.195 0.000 0.743 146 E HN 0.240 nan 8.360 nan 0.000 0.453 147 F N 1.458 121.473 119.950 0.110 0.000 2.069 147 F HA -0.213 4.311 4.527 -0.004 0.000 0.298 147 F C 2.007 177.825 175.800 0.029 0.000 1.113 147 F CA 1.451 59.510 58.000 0.097 0.000 1.214 147 F CB -0.263 38.774 39.000 0.061 0.000 0.978 147 F HN -0.087 nan 8.300 nan 0.000 0.474 148 L N -0.656 120.558 121.223 -0.014 0.000 2.046 148 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 148 L C 2.361 179.108 176.870 -0.205 0.000 1.077 148 L CA 1.746 56.455 54.840 -0.217 0.000 0.747 148 L CB -1.192 40.880 42.059 0.021 0.000 0.896 148 L HN 0.168 nan 8.230 nan 0.000 0.432 149 T N -0.618 113.898 114.554 -0.063 0.000 2.746 149 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 149 T C 2.120 176.764 174.700 -0.093 0.000 1.039 149 T CA 1.736 63.810 62.100 -0.043 0.000 1.142 149 T CB -0.165 68.710 68.868 0.012 0.000 0.866 149 T HN 0.558 nan 8.240 nan 0.000 0.444 150 S N 1.603 117.255 115.700 -0.080 0.000 2.387 150 S HA 0.130 4.598 4.470 -0.004 0.000 0.226 150 S C 2.428 176.880 174.600 -0.246 0.000 1.026 150 S CA 0.770 58.964 58.200 -0.011 0.000 0.972 150 S CB -0.512 62.812 63.200 0.206 0.000 0.814 150 S HN 0.470 nan 8.310 nan 0.000 0.477 151 A N 2.851 125.332 122.820 -0.565 0.000 1.902 151 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 151 A C 2.101 179.487 177.584 -0.330 0.000 1.181 151 A CA 1.842 53.286 52.037 -0.988 0.000 0.623 151 A CB -1.388 16.891 19.000 -1.201 0.000 0.818 151 A HN 0.639 nan 8.150 nan 0.000 0.443 152 N N -0.127 118.483 118.700 -0.150 0.000 2.094 152 N HA -0.220 4.518 4.740 -0.004 0.000 0.191 152 N C 1.697 177.156 175.510 -0.085 0.000 1.023 152 N CA 2.232 55.316 53.050 0.057 0.000 0.857 152 N CB -0.258 38.232 38.487 0.006 0.000 1.013 152 N HN 0.560 nan 8.380 nan 0.000 0.426 153 K N -1.581 118.681 120.400 -0.229 0.000 2.116 153 K HA -0.072 4.246 4.320 -0.004 0.000 0.203 153 K C 0.932 177.262 176.600 -0.451 0.000 1.052 153 K CA 1.043 57.098 56.287 -0.385 0.000 0.952 153 K CB 0.029 32.179 32.500 -0.584 0.000 0.729 153 K HN 0.432 nan 8.250 nan 0.000 0.446 154 H N -2.002 117.014 119.070 -0.091 0.000 3.058 154 H HA 0.048 4.602 4.556 -0.003 0.000 0.258 154 H C -0.457 174.860 175.328 -0.018 0.000 1.015 154 H CA -0.335 55.699 56.048 -0.024 0.000 1.210 154 H CB 0.166 29.978 29.762 0.085 0.000 1.481 154 H HN 0.027 nan 8.280 nan 0.000 0.492 155 F N 3.808 123.587 119.950 -0.284 0.000 2.466 155 F HA 0.170 4.694 4.527 -0.004 0.000 0.363 155 F C 0.702 176.484 175.800 -0.030 0.000 1.109 155 F CA -0.616 57.248 58.000 -0.228 0.000 1.161 155 F CB 0.275 38.999 39.000 -0.460 0.000 1.117 155 F HN -0.005 nan 8.300 nan 0.000 0.539 156 M N 5.202 124.533 119.600 -0.448 0.000 2.249 156 M HA -0.189 4.288 4.480 -0.004 0.000 0.198 156 M C -0.512 175.736 176.300 -0.087 0.000 0.394 156 M CA 0.310 55.385 55.300 -0.376 0.000 0.427 156 M CB -2.835 29.341 32.600 -0.706 0.000 1.307 156 M HN 0.165 nan 8.290 nan 0.000 0.924 157 V N 0.317 120.223 119.914 -0.014 0.000 2.694 157 V HA 0.351 4.469 4.120 -0.004 0.000 0.306 157 V C 1.727 177.816 176.094 -0.007 0.000 1.054 157 V CA 1.620 63.918 62.300 -0.003 0.000 1.161 157 V CB 0.888 32.721 31.823 0.016 0.000 0.916 157 V HN 1.020 nan 8.190 nan 0.000 0.490 158 G N 3.233 111.976 108.800 -0.096 0.000 2.175 158 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.244 158 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.244 158 G C 0.034 174.638 174.900 -0.492 0.000 0.982 158 G CA 0.054 45.000 45.100 -0.257 0.000 0.641 158 G HN 0.792 nan 8.290 nan 0.000 0.527 159 H N -0.108 118.917 119.070 -0.075 0.000 2.768 159 H HA 0.392 4.946 4.556 -0.004 0.000 0.371 159 H C -2.745 172.524 175.328 -0.098 0.000 1.151 159 H CA -1.796 54.206 56.048 -0.076 0.000 1.165 159 H CB 2.107 31.813 29.762 -0.093 0.000 1.722 159 H HN 0.002 nan 8.280 nan 0.000 0.543 160 P HA 0.017 nan 4.420 nan 0.000 0.264 160 P C -0.604 176.664 177.300 -0.053 0.000 1.193 160 P CA 0.151 63.233 63.100 -0.031 0.000 0.763 160 P CB 0.612 32.307 31.700 -0.009 0.000 0.810 161 V N 5.604 125.430 119.914 -0.146 0.000 2.789 161 V HA 0.458 4.576 4.120 -0.004 0.000 0.311 161 V C -0.053 175.815 176.094 -0.377 0.000 1.073 161 V CA -0.526 61.652 62.300 -0.202 0.000 0.921 161 V CB 2.141 33.819 31.823 -0.243 0.000 1.009 161 V HN 0.349 nan 8.190 nan 0.000 0.426 162 I N 4.187 124.556 120.570 -0.335 0.000 2.447 162 I HA 0.472 4.640 4.170 -0.004 0.000 0.287 162 I C -1.032 174.800 176.117 -0.475 0.000 1.023 162 I CA -0.237 60.791 61.300 -0.452 0.000 1.083 162 I CB 1.740 39.477 38.000 -0.439 0.000 1.245 162 I HN 0.429 nan 8.210 nan 0.000 0.434 163 F N 5.394 125.252 119.950 -0.153 0.000 2.405 163 F HA 0.387 4.912 4.527 -0.003 0.000 0.355 163 F C -0.439 175.294 175.800 -0.111 0.000 1.121 163 F CA -0.717 57.277 58.000 -0.010 0.000 1.112 163 F CB 0.786 39.971 39.000 0.309 0.000 1.126 163 F HN 0.316 nan 8.300 nan 0.000 0.481 164 Y N 4.481 124.962 120.300 0.301 0.000 2.369 164 Y HA 0.473 5.021 4.550 -0.004 0.000 0.337 164 Y C -0.020 175.893 175.900 0.021 0.000 0.961 164 Y CA -0.734 57.474 58.100 0.179 0.000 1.186 164 Y CB 0.685 39.222 38.460 0.129 0.000 1.139 164 Y HN 0.352 nan 8.280 nan 0.000 0.494 165 I N 4.893 125.520 120.570 0.095 0.000 2.339 165 I HA 0.315 4.483 4.170 -0.004 0.000 0.290 165 I C -0.646 175.400 176.117 -0.119 0.000 0.994 165 I CA -0.705 60.545 61.300 -0.083 0.000 1.191 165 I CB 1.091 38.982 38.000 -0.182 0.000 1.343 165 I HN 0.460 nan 8.210 nan 0.000 0.458 166 M N 7.903 127.315 119.600 -0.314 0.000 2.101 166 M HA 0.442 4.920 4.480 -0.004 0.000 0.340 166 M C -0.386 175.820 176.300 -0.157 0.000 1.057 166 M CA -0.565 54.531 55.300 -0.340 0.000 0.984 166 M CB 1.410 33.441 32.600 -0.947 0.000 1.560 166 M HN 0.429 nan 8.290 nan 0.000 0.435 167 V N 0.265 120.151 119.914 -0.047 0.000 3.102 167 V HA 0.730 4.847 4.120 -0.004 0.000 0.312 167 V C 0.011 176.125 176.094 0.033 0.000 1.135 167 V CA -0.707 61.595 62.300 0.004 0.000 1.022 167 V CB 2.250 34.066 31.823 -0.011 0.000 1.056 167 V HN 0.845 nan 8.190 nan 0.000 0.436 168 D N -0.490 119.936 120.400 0.044 0.000 2.366 168 D HA 0.091 4.728 4.640 -0.004 0.000 0.205 168 D C -0.029 176.292 176.300 0.035 0.000 1.022 168 D CA 0.466 54.493 54.000 0.046 0.000 0.868 168 D CB 0.701 41.531 40.800 0.051 0.000 0.953 168 D HN 0.658 nan 8.370 nan 0.000 0.514 169 D N 0.838 121.255 120.400 0.028 0.000 2.358 169 D HA 0.102 4.740 4.640 -0.004 0.000 0.253 169 D C 1.081 177.385 176.300 0.007 0.000 1.288 169 D CA -0.551 53.461 54.000 0.020 0.000 0.950 169 D CB 1.887 42.702 40.800 0.025 0.000 1.197 169 D HN -0.255 nan 8.370 nan 0.000 0.550 170 V N 2.559 122.472 119.914 -0.002 0.000 2.720 170 V HA -0.187 3.931 4.120 -0.004 0.000 0.256 170 V C 2.421 178.504 176.094 -0.020 0.000 1.082 170 V CA 1.994 64.282 62.300 -0.021 0.000 1.101 170 V CB -0.685 31.120 31.823 -0.029 0.000 0.693 170 V HN 0.640 nan 8.190 nan 0.000 0.479 171 S N 0.626 116.322 115.700 -0.008 0.000 2.481 171 S HA -0.107 4.361 4.470 -0.004 0.000 0.231 171 S C 1.821 176.419 174.600 -0.003 0.000 0.996 171 S CA 0.780 58.977 58.200 -0.005 0.000 0.942 171 S CB -0.304 62.896 63.200 0.001 0.000 0.768 171 S HN 0.648 nan 8.310 nan 0.000 0.520 172 R N -0.001 120.499 120.500 0.000 0.000 2.362 172 R HA 0.380 4.718 4.340 -0.004 0.000 0.227 172 R C 0.242 176.541 176.300 -0.002 0.000 0.905 172 R CA -0.154 55.949 56.100 0.005 0.000 1.067 172 R CB -0.009 30.300 30.300 0.016 0.000 1.078 172 R HN 0.467 nan 8.270 nan 0.000 0.516 173 M N 3.353 122.942 119.600 -0.018 0.000 2.307 173 M HA 0.144 4.621 4.480 -0.004 0.000 0.346 173 M C -2.266 174.012 176.300 -0.036 0.000 1.552 173 M CA -1.975 53.300 55.300 -0.041 0.000 1.116 173 M CB 0.440 32.994 32.600 -0.076 0.000 1.889 173 M HN -0.210 nan 8.290 nan 0.000 0.460 174 P HA 0.053 nan 4.420 nan 0.000 0.282 174 P C -0.835 176.469 177.300 0.006 0.000 1.274 174 P CA -0.287 62.814 63.100 0.002 0.000 0.770 174 P CB 0.733 32.445 31.700 0.021 0.000 0.867 175 L N 6.132 127.376 121.223 0.036 0.000 2.865 175 L HA 0.215 4.553 4.340 -0.004 0.000 0.233 175 L C 0.938 177.912 176.870 0.173 0.000 1.320 175 L CA -0.807 54.094 54.840 0.101 0.000 1.225 175 L CB -1.453 40.650 42.059 0.073 0.000 1.542 175 L HN 0.387 nan 8.230 nan 0.000 0.432 176 I N -1.559 119.128 120.570 0.195 0.000 3.094 176 I HA -0.010 4.157 4.170 -0.004 0.000 0.291 176 I C 0.520 176.720 176.117 0.137 0.000 1.250 176 I CA -0.088 61.303 61.300 0.152 0.000 1.401 176 I CB 0.472 38.555 38.000 0.138 0.000 1.343 176 I HN 0.404 nan 8.210 nan 0.000 0.599 177 E N 4.516 124.750 120.200 0.056 0.000 2.316 177 E HA 0.374 4.722 4.350 -0.004 0.000 0.275 177 E C -1.104 175.470 176.600 -0.044 0.000 1.029 177 E CA -0.569 55.834 56.400 0.004 0.000 0.871 177 E CB 0.931 30.628 29.700 -0.005 0.000 1.022 177 E HN 0.541 nan 8.360 nan 0.000 0.418 178 L N 2.981 124.135 121.223 -0.116 0.000 2.352 178 L HA 0.546 4.884 4.340 -0.004 0.000 0.269 178 L C 0.805 177.601 176.870 -0.124 0.000 1.034 178 L CA -0.767 53.972 54.840 -0.169 0.000 0.806 178 L CB 1.692 43.538 42.059 -0.355 0.000 1.244 178 L HN 0.650 nan 8.230 nan 0.000 0.447 179 G N 0.585 109.318 108.800 -0.111 0.000 2.568 179 G HA2 0.536 4.494 3.960 -0.004 0.000 0.293 179 G HA3 0.536 4.494 3.960 -0.004 0.000 0.293 179 G C -2.685 172.152 174.900 -0.105 0.000 1.347 179 G CA -1.362 43.682 45.100 -0.093 0.000 1.039 179 G HN 0.334 nan 8.290 nan 0.000 0.523 180 P HA 0.128 nan 4.420 nan 0.000 0.264 180 P C 0.557 177.793 177.300 -0.106 0.000 1.183 180 P CA 0.355 63.402 63.100 -0.088 0.000 0.763 180 P CB 0.343 31.999 31.700 -0.072 0.000 0.807 181 L N -1.349 119.808 121.223 -0.111 0.000 4.496 181 L HA -0.284 4.054 4.340 -0.004 0.000 0.419 181 L C 0.246 177.008 176.870 -0.179 0.000 1.139 181 L CA 0.750 55.516 54.840 -0.122 0.000 0.975 181 L CB -1.139 40.859 42.059 -0.103 0.000 2.099 181 L HN 0.504 nan 8.230 nan 0.000 0.818 182 R N 0.238 120.606 120.500 -0.219 0.000 2.637 182 R HA 0.765 5.103 4.340 -0.004 0.000 0.291 182 R C -0.137 175.951 176.300 -0.354 0.000 0.963 182 R CA 0.254 56.142 56.100 -0.353 0.000 0.901 182 R CB 2.082 32.192 30.300 -0.317 0.000 1.160 182 R HN 0.232 nan 8.270 nan 0.000 0.457 183 S N 1.307 116.754 115.700 -0.420 0.000 2.570 183 S HA 0.616 5.084 4.470 -0.004 0.000 0.270 183 S C -0.999 173.478 174.600 -0.205 0.000 1.149 183 S CA -0.897 57.124 58.200 -0.298 0.000 0.837 183 S CB 1.187 64.282 63.200 -0.175 0.000 1.124 183 S HN 0.374 nan 8.310 nan 0.000 0.465 184 F N 0.618 120.523 119.950 -0.075 0.000 2.541 184 F HA 0.756 5.281 4.527 -0.005 0.000 0.331 184 F C 0.247 175.989 175.800 -0.096 0.000 1.057 184 F CA -1.054 56.924 58.000 -0.036 0.000 0.975 184 F CB 2.122 41.130 39.000 0.012 0.000 1.246 184 F HN 0.699 nan 8.300 nan 0.000 0.484 185 K N 1.667 122.130 120.400 0.106 0.000 2.589 185 K HA 0.497 4.815 4.320 -0.004 0.000 0.253 185 K C -2.234 174.259 176.600 -0.180 0.000 0.974 185 K CA -0.388 55.850 56.287 -0.081 0.000 0.835 185 K CB 1.825 34.331 32.500 0.010 0.000 1.272 185 K HN 0.373 nan 8.250 nan 0.000 0.444 186 V N 5.052 124.751 119.914 -0.358 0.000 2.513 186 V HA 0.616 4.734 4.120 -0.004 0.000 0.299 186 V C -0.926 174.876 176.094 -0.487 0.000 1.035 186 V CA -0.544 61.569 62.300 -0.311 0.000 0.889 186 V CB 1.094 32.775 31.823 -0.237 0.000 0.988 186 V HN 0.598 nan 8.190 nan 0.000 0.440 187 F N 2.613 122.519 119.950 -0.073 0.000 2.540 187 F HA 0.515 5.040 4.527 -0.003 0.000 0.317 187 F C 0.106 175.882 175.800 -0.040 0.000 1.104 187 F CA -0.801 57.181 58.000 -0.030 0.000 0.913 187 F CB 1.931 40.932 39.000 0.002 0.000 1.170 187 F HN 0.293 nan 8.300 nan 0.000 0.450 188 K N 5.163 125.665 120.400 0.170 0.000 2.258 188 K HA 0.645 4.963 4.320 -0.004 0.000 0.284 188 K C -0.838 175.833 176.600 0.119 0.000 1.051 188 K CA -0.309 56.038 56.287 0.099 0.000 0.923 188 K CB 0.615 33.153 32.500 0.063 0.000 1.046 188 K HN 0.758 nan 8.250 nan 0.000 0.474 189 I N 0.143 120.768 120.570 0.092 0.000 2.957 189 I HA 0.456 4.624 4.170 -0.004 0.000 0.310 189 I C -0.623 175.537 176.117 0.071 0.000 1.063 189 I CA -1.237 60.119 61.300 0.093 0.000 1.033 189 I CB 1.666 39.736 38.000 0.117 0.000 1.230 189 I HN 0.466 nan 8.210 nan 0.000 0.447 190 K N 3.794 124.231 120.400 0.061 0.000 2.298 190 K HA 0.414 4.732 4.320 -0.004 0.000 0.280 190 K C -2.493 174.133 176.600 0.044 0.000 1.032 190 K CA -1.326 54.988 56.287 0.044 0.000 0.958 190 K CB 0.851 33.370 32.500 0.031 0.000 0.978 190 K HN 0.512 nan 8.250 nan 0.000 0.472 191 P HA 0.167 nan 4.420 nan 0.000 0.293 191 P C -0.963 176.348 177.300 0.019 0.000 1.313 191 P CA -0.359 62.761 63.100 0.033 0.000 0.787 191 P CB 1.094 32.816 31.700 0.037 0.000 0.910 192 E N 2.849 123.052 120.200 0.006 0.000 2.366 192 E HA 0.069 4.417 4.350 -0.004 0.000 0.266 192 E C 1.096 177.691 176.600 -0.008 0.000 1.051 192 E CA -0.266 56.129 56.400 -0.009 0.000 0.884 192 E CB 1.167 30.850 29.700 -0.028 0.000 1.006 192 E HN 0.408 nan 8.360 nan 0.000 0.417 193 K N 1.364 121.755 120.400 -0.015 0.000 2.097 193 K HA -0.107 4.211 4.320 -0.004 0.000 0.206 193 K C 0.544 177.133 176.600 -0.019 0.000 1.049 193 K CA 1.115 57.396 56.287 -0.010 0.000 0.933 193 K CB 0.089 32.579 32.500 -0.017 0.000 0.717 193 K HN 0.228 nan 8.250 nan 0.000 0.442 194 R N 0.669 121.127 120.500 -0.070 0.000 2.460 194 R HA 0.091 4.429 4.340 -0.004 0.000 0.303 194 R C 1.051 177.261 176.300 -0.150 0.000 0.968 194 R CA -0.605 55.408 56.100 -0.145 0.000 0.889 194 R CB 0.734 30.877 30.300 -0.261 0.000 1.123 194 R HN 0.309 nan 8.270 nan 0.000 0.455 195 W N 2.781 124.019 121.300 -0.103 0.000 2.374 195 W HA -0.197 4.461 4.660 -0.004 0.000 0.288 195 W C 0.412 176.805 176.519 -0.211 0.000 1.218 195 W CA 0.727 57.982 57.345 -0.149 0.000 1.245 195 W CB -0.327 29.052 29.460 -0.135 0.000 1.126 195 W HN 0.579 nan 8.180 nan 0.000 0.545 196 Q N 1.178 120.362 119.800 -1.027 0.000 2.084 196 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 196 Q C 1.840 177.582 176.000 -0.430 0.000 0.978 196 Q CA 2.353 57.517 55.803 -1.065 0.000 0.844 196 Q CB -0.506 27.526 28.738 -1.176 0.000 0.898 196 Q HN 0.205 nan 8.270 nan 0.000 0.426 197 D N -0.239 119.982 120.400 -0.299 0.000 2.194 197 D HA -0.035 4.603 4.640 -0.004 0.000 0.204 197 D C 1.780 178.013 176.300 -0.111 0.000 0.964 197 D CA 0.628 54.538 54.000 -0.151 0.000 0.846 197 D CB 0.090 40.822 40.800 -0.113 0.000 0.962 197 D HN 0.268 nan 8.370 nan 0.000 0.490 198 I N 0.555 121.060 120.570 -0.109 0.000 2.179 198 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 198 I C 2.574 178.590 176.117 -0.168 0.000 1.088 198 I CA 0.867 62.103 61.300 -0.106 0.000 1.357 198 I CB -0.245 37.705 38.000 -0.083 0.000 1.051 198 I HN -0.061 nan 8.210 nan 0.000 0.409 199 S N 0.629 116.251 115.700 -0.130 0.000 2.368 199 S HA -0.176 4.292 4.470 -0.004 0.000 0.225 199 S C 2.098 176.621 174.600 -0.128 0.000 1.030 199 S CA 1.450 59.575 58.200 -0.126 0.000 0.999 199 S CB -0.119 63.075 63.200 -0.010 0.000 0.844 199 S HN 0.289 nan 8.310 nan 0.000 0.459 200 M N 0.008 119.558 119.600 -0.083 0.000 2.288 200 M HA 0.079 4.556 4.480 -0.004 0.000 0.266 200 M C 2.097 178.399 176.300 0.004 0.000 1.072 200 M CA 0.784 56.075 55.300 -0.014 0.000 1.132 200 M CB -0.275 32.338 32.600 0.021 0.000 1.386 200 M HN 0.310 nan 8.290 nan 0.000 0.432 201 M N 0.161 119.731 119.600 -0.049 0.000 2.358 201 M HA -0.135 4.343 4.480 -0.004 0.000 0.264 201 M C 1.926 178.057 176.300 -0.282 0.000 1.064 201 M CA 1.530 56.772 55.300 -0.097 0.000 1.093 201 M CB -0.971 31.579 32.600 -0.084 0.000 1.401 201 M HN 0.257 nan 8.290 nan 0.000 0.440 202 R N -0.601 119.651 120.500 -0.414 0.000 2.103 202 R HA -0.184 4.154 4.340 -0.004 0.000 0.242 202 R C 2.085 178.204 176.300 -0.302 0.000 1.142 202 R CA 1.298 56.985 56.100 -0.688 0.000 0.960 202 R CB -0.323 29.403 30.300 -0.957 0.000 0.858 202 R HN 0.324 nan 8.270 nan 0.000 0.439 203 M N 0.752 120.231 119.600 -0.202 0.000 2.108 203 M HA -0.191 4.287 4.480 -0.004 0.000 0.261 203 M C 2.167 178.294 176.300 -0.289 0.000 1.066 203 M CA 1.630 56.849 55.300 -0.135 0.000 1.107 203 M CB -0.766 31.823 32.600 -0.019 0.000 1.356 203 M HN 0.108 nan 8.290 nan 0.000 0.406 204 K N -0.265 119.742 120.400 -0.654 0.000 2.001 204 K HA -0.108 4.209 4.320 -0.004 0.000 0.208 204 K C 1.871 178.238 176.600 -0.388 0.000 1.048 204 K CA 1.793 57.560 56.287 -0.867 0.000 0.932 204 K CB -0.005 31.576 32.500 -1.531 0.000 0.715 204 K HN 0.222 nan 8.250 nan 0.000 0.437 205 T N 1.830 116.246 114.554 -0.230 0.000 2.720 205 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 205 T C 1.881 176.637 174.700 0.093 0.000 1.037 205 T CA 1.610 63.716 62.100 0.010 0.000 1.144 205 T CB -0.198 68.812 68.868 0.236 0.000 0.864 205 T HN 0.196 nan 8.240 nan 0.000 0.444 206 I N 1.223 121.842 120.570 0.082 0.000 2.163 206 I HA -0.134 4.034 4.170 -0.004 0.000 0.243 206 I C 2.923 178.998 176.117 -0.071 0.000 1.085 206 I CA 1.370 62.691 61.300 0.034 0.000 1.347 206 I CB -0.833 37.201 38.000 0.058 0.000 1.044 206 I HN 0.319 nan 8.210 nan 0.000 0.408 207 G N 0.442 109.178 108.800 -0.107 0.000 2.446 207 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.217 207 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.217 207 G C 1.491 176.289 174.900 -0.171 0.000 1.168 207 G CA 0.844 45.860 45.100 -0.139 0.000 0.771 207 G HN 0.438 nan 8.290 nan 0.000 0.551 208 E N -0.243 119.842 120.200 -0.190 0.000 2.058 208 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 208 E C 2.282 178.675 176.600 -0.346 0.000 0.997 208 E CA 1.037 57.286 56.400 -0.251 0.000 0.801 208 E CB -0.268 29.263 29.700 -0.282 0.000 0.746 208 E HN 0.516 nan 8.360 nan 0.000 0.450 209 H N 0.192 119.056 119.070 -0.342 0.000 2.423 209 H HA -0.035 4.519 4.556 -0.004 0.000 0.297 209 H C 2.278 177.187 175.328 -0.698 0.000 1.075 209 H CA 0.918 56.625 56.048 -0.567 0.000 1.342 209 H CB 0.041 29.421 29.762 -0.637 0.000 1.395 209 H HN 0.191 nan 8.280 nan 0.000 0.530 210 I N 0.103 120.454 120.570 -0.364 0.000 2.179 210 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 210 I C 2.480 178.400 176.117 -0.329 0.000 1.088 210 I CA 0.804 61.893 61.300 -0.351 0.000 1.357 210 I CB -0.157 37.702 38.000 -0.236 0.000 1.051 210 I HN 0.008 nan 8.210 nan 0.000 0.409 211 V N 0.944 120.703 119.914 -0.258 0.000 2.307 211 V HA -0.271 3.847 4.120 -0.004 0.000 0.245 211 V C 2.666 178.664 176.094 -0.160 0.000 1.045 211 V CA 2.003 64.183 62.300 -0.199 0.000 1.024 211 V CB -0.952 30.785 31.823 -0.143 0.000 0.651 211 V HN 0.488 nan 8.190 nan 0.000 0.449 212 A N 0.118 122.838 122.820 -0.166 0.000 1.930 212 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 212 A C 1.910 179.575 177.584 0.136 0.000 1.175 212 A CA 2.542 54.564 52.037 -0.026 0.000 0.627 212 A CB -0.373 18.602 19.000 -0.041 0.000 0.815 212 A HN 0.963 nan 8.150 nan 0.000 0.443 213 H N -5.192 113.874 119.070 -0.007 0.000 2.950 213 H HA 0.294 4.849 4.556 -0.003 0.000 0.202 213 H C 1.417 176.753 175.328 0.014 0.000 0.893 213 H CA 0.157 56.263 56.048 0.096 0.000 0.931 213 H CB -0.456 29.404 29.762 0.164 0.000 1.158 213 H HN 0.157 nan 8.280 nan 0.000 0.545 214 I N 2.367 122.675 120.570 -0.438 0.000 2.248 214 I HA -0.300 3.868 4.170 -0.004 0.000 0.248 214 I C 2.501 178.526 176.117 -0.153 0.000 1.107 214 I CA 2.228 63.377 61.300 -0.251 0.000 1.373 214 I CB -0.401 37.294 38.000 -0.508 0.000 1.055 214 I HN 0.533 nan 8.210 nan 0.000 0.418 215 Q N 0.265 119.891 119.800 -0.290 0.000 2.291 215 Q HA -0.205 4.133 4.340 -0.004 0.000 0.206 215 Q C 1.492 177.333 176.000 -0.266 0.000 0.976 215 Q CA 1.461 57.074 55.803 -0.316 0.000 0.875 215 Q CB -0.314 28.161 28.738 -0.439 0.000 0.927 215 Q HN 0.590 nan 8.270 nan 0.000 0.450 216 H N -0.051 119.027 119.070 0.015 0.000 2.551 216 H HA 0.212 4.766 4.556 -0.002 0.000 0.271 216 H C 0.616 175.985 175.328 0.067 0.000 0.984 216 H CA 0.705 56.776 56.048 0.038 0.000 1.164 216 H CB 0.642 30.436 29.762 0.053 0.000 1.437 216 H HN 0.577 nan 8.280 nan 0.000 0.550 217 E N 0.543 120.854 120.200 0.185 0.000 2.364 217 E HA 0.102 4.450 4.350 -0.004 0.000 0.203 217 E C 0.633 177.322 176.600 0.147 0.000 0.888 217 E CA 0.150 56.666 56.400 0.195 0.000 0.989 217 E CB 1.287 31.174 29.700 0.310 0.000 0.985 217 E HN 0.117 nan 8.360 nan 0.000 0.499 218 V N -1.641 118.343 119.914 0.116 0.000 3.074 218 V HA 0.360 4.478 4.120 -0.004 0.000 0.314 218 V C -0.240 175.842 176.094 -0.020 0.000 1.117 218 V CA -0.809 61.543 62.300 0.086 0.000 1.014 218 V CB 2.216 34.135 31.823 0.159 0.000 1.057 218 V HN -0.132 nan 8.190 nan 0.000 0.438 219 D N 0.246 120.613 120.400 -0.056 0.000 2.338 219 D HA 0.254 4.892 4.640 -0.004 0.000 0.208 219 D C -0.403 175.484 176.300 -0.689 0.000 0.997 219 D CA 1.394 55.207 54.000 -0.311 0.000 0.880 219 D CB 0.662 41.333 40.800 -0.215 0.000 0.980 219 D HN 0.506 nan 8.370 nan 0.000 0.509 220 F N 0.109 120.033 119.950 -0.042 0.000 2.613 220 F HA 0.445 4.969 4.527 -0.004 0.000 0.310 220 F C -0.745 175.048 175.800 -0.011 0.000 1.085 220 F CA -1.189 56.766 58.000 -0.074 0.000 0.945 220 F CB 2.179 41.102 39.000 -0.128 0.000 1.298 220 F HN -0.335 nan 8.300 nan 0.000 0.455 221 L N 1.888 123.177 121.223 0.110 0.000 2.445 221 L HA 0.735 5.073 4.340 -0.004 0.000 0.262 221 L C -2.150 174.683 176.870 -0.061 0.000 0.974 221 L CA -0.539 54.366 54.840 0.107 0.000 0.822 221 L CB 1.770 43.850 42.059 0.035 0.000 1.339 221 L HN 0.466 nan 8.230 nan 0.000 0.409 222 F N 2.779 122.824 119.950 0.158 0.000 2.532 222 F HA 0.646 5.171 4.527 -0.004 0.000 0.321 222 F C -0.420 175.310 175.800 -0.118 0.000 1.089 222 F CA -0.301 57.725 58.000 0.043 0.000 0.926 222 F CB 1.985 41.084 39.000 0.165 0.000 1.168 222 F HN 0.456 nan 8.300 nan 0.000 0.459 223 C N 4.920 124.104 119.300 -0.193 0.000 2.322 223 C HA 0.754 5.212 4.460 -0.004 0.000 0.324 223 C C -0.217 174.575 174.990 -0.330 0.000 1.249 223 C CA -1.033 57.761 59.018 -0.373 0.000 1.453 223 C CB -0.196 27.037 27.740 -0.847 0.000 2.145 223 C HN 0.695 nan 8.230 nan 0.000 0.466 224 M N 1.612 121.119 119.600 -0.154 0.000 2.644 224 M HA 0.400 4.878 4.480 -0.004 0.000 0.304 224 M C -0.914 175.251 176.300 -0.226 0.000 1.215 224 M CA -0.463 54.739 55.300 -0.164 0.000 0.871 224 M CB 1.654 34.195 32.600 -0.099 0.000 1.740 224 M HN 0.501 nan 8.290 nan 0.000 0.464 225 D N 0.739 120.997 120.400 -0.237 0.000 2.357 225 D HA 0.091 4.729 4.640 -0.004 0.000 0.242 225 D C 0.395 176.455 176.300 -0.400 0.000 1.153 225 D CA -0.026 53.827 54.000 -0.245 0.000 0.918 225 D CB 1.632 42.290 40.800 -0.236 0.000 1.181 225 D HN 0.335 nan 8.370 nan 0.000 0.435 226 V N 1.085 120.803 119.914 -0.325 0.000 3.354 226 V HA -0.057 4.061 4.120 -0.004 0.000 0.258 226 V C 0.389 176.376 176.094 -0.178 0.000 1.159 226 V CA 0.560 62.618 62.300 -0.404 0.000 1.125 226 V CB -0.162 31.578 31.823 -0.139 0.000 0.774 226 V HN 0.553 nan 8.190 nan 0.000 0.464 227 D N 1.996 122.227 120.400 -0.281 0.000 3.032 227 D HA 0.074 4.712 4.640 -0.004 0.000 0.241 227 D C 0.201 176.325 176.300 -0.292 0.000 1.196 227 D CA -0.078 53.542 54.000 -0.633 0.000 0.927 227 D CB -0.237 40.081 40.800 -0.804 0.000 1.129 227 D HN 0.784 nan 8.370 nan 0.000 0.458 228 Q N -1.860 117.909 119.800 -0.051 0.000 2.630 228 Q HA 0.623 4.961 4.340 -0.004 0.000 0.295 228 Q C -1.775 174.343 176.000 0.196 0.000 0.944 228 Q CA -1.202 54.643 55.803 0.070 0.000 0.766 228 Q CB 1.614 30.350 28.738 -0.004 0.000 1.471 228 Q HN -0.047 nan 8.270 nan 0.000 0.416 229 V N 1.137 121.141 119.914 0.149 0.000 2.686 229 V HA 0.458 4.576 4.120 -0.004 0.000 0.306 229 V C -1.034 175.121 176.094 0.102 0.000 1.065 229 V CA -0.714 61.683 62.300 0.163 0.000 0.894 229 V CB 1.612 33.559 31.823 0.205 0.000 1.004 229 V HN 0.688 nan 8.190 nan 0.000 0.424 230 F N 3.081 123.058 119.950 0.045 0.000 2.495 230 F HA 0.266 4.791 4.527 -0.003 0.000 0.365 230 F C 1.476 177.319 175.800 0.073 0.000 1.090 230 F CA 0.329 58.374 58.000 0.075 0.000 1.235 230 F CB 0.895 39.957 39.000 0.104 0.000 1.119 230 F HN 0.489 nan 8.300 nan 0.000 0.562 231 Q N 0.826 120.691 119.800 0.107 0.000 2.378 231 Q HA 0.163 4.501 4.340 -0.004 0.000 0.229 231 Q C -0.075 175.696 176.000 -0.383 0.000 0.882 231 Q CA 0.532 56.319 55.803 -0.027 0.000 0.936 231 Q CB 0.789 29.581 28.738 0.090 0.000 1.092 231 Q HN 0.657 nan 8.270 nan 0.000 0.535 232 D N -0.601 119.512 120.400 -0.478 0.000 2.768 232 D HA 0.147 4.784 4.640 -0.004 0.000 0.327 232 D C -0.882 175.322 176.300 -0.159 0.000 1.302 232 D CA -0.515 53.193 54.000 -0.486 0.000 0.897 232 D CB 1.379 42.089 40.800 -0.150 0.000 1.420 232 D HN -0.327 nan 8.370 nan 0.000 0.494 233 K N 0.971 121.412 120.400 0.069 0.000 2.453 233 K HA 0.073 4.391 4.320 -0.004 0.000 0.280 233 K C -0.278 176.470 176.600 0.248 0.000 1.045 233 K CA 0.340 56.757 56.287 0.217 0.000 1.059 233 K CB -0.305 32.303 32.500 0.179 0.000 0.901 233 K HN 0.313 nan 8.250 nan 0.000 0.475 234 F N 2.587 122.653 119.950 0.193 0.000 2.453 234 F HA 0.329 4.854 4.527 -0.003 0.000 0.358 234 F C 0.562 176.387 175.800 0.041 0.000 1.129 234 F CA -0.481 57.670 58.000 0.251 0.000 1.200 234 F CB 0.625 39.948 39.000 0.537 0.000 1.431 234 F HN 0.574 nan 8.300 nan 0.000 0.503 235 G N 1.393 110.230 108.800 0.063 0.000 2.857 235 G HA2 0.304 4.262 3.960 -0.004 0.000 0.217 235 G HA3 0.304 4.262 3.960 -0.004 0.000 0.217 235 G C 0.915 175.694 174.900 -0.202 0.000 1.357 235 G CA -0.084 44.975 45.100 -0.069 0.000 1.033 235 G HN 0.507 nan 8.290 nan 0.000 0.571 236 V N -0.517 119.260 119.914 -0.229 0.000 2.660 236 V HA -0.162 3.956 4.120 -0.004 0.000 0.257 236 V C 2.295 178.184 176.094 -0.341 0.000 1.088 236 V CA 2.540 64.631 62.300 -0.348 0.000 1.106 236 V CB -0.825 30.872 31.823 -0.210 0.000 0.686 236 V HN 0.753 nan 8.190 nan 0.000 0.481 237 E N 2.617 122.618 120.200 -0.332 0.000 2.409 237 E HA -0.208 4.140 4.350 -0.004 0.000 0.198 237 E C 1.852 178.170 176.600 -0.469 0.000 1.024 237 E CA 1.725 57.863 56.400 -0.437 0.000 0.861 237 E CB -0.809 28.584 29.700 -0.513 0.000 0.788 237 E HN 0.839 nan 8.360 nan 0.000 0.521 238 T N -1.252 113.049 114.554 -0.422 0.000 3.081 238 T HA 0.234 4.582 4.350 -0.004 0.000 0.250 238 T C 1.188 175.821 174.700 -0.111 0.000 1.100 238 T CA -0.354 61.545 62.100 -0.335 0.000 1.038 238 T CB -0.220 68.403 68.868 -0.409 0.000 0.962 238 T HN 0.009 nan 8.240 nan 0.000 0.516 239 L N 1.526 122.559 121.223 -0.317 0.000 2.452 239 L HA 0.625 4.963 4.340 -0.004 0.000 0.267 239 L C 0.988 177.614 176.870 -0.407 0.000 1.188 239 L CA 0.100 54.617 54.840 -0.539 0.000 0.821 239 L CB 0.436 41.763 42.059 -1.221 0.000 1.102 239 L HN 0.508 nan 8.230 nan 0.000 0.470 240 G N 0.661 109.299 108.800 -0.270 0.000 2.328 240 G HA2 0.113 4.071 3.960 -0.004 0.000 0.295 240 G HA3 0.113 4.071 3.960 -0.004 0.000 0.295 240 G C -0.124 174.908 174.900 0.220 0.000 1.413 240 G CA -0.497 44.618 45.100 0.024 0.000 0.817 240 G HN 0.434 nan 8.290 nan 0.000 0.546 241 E N -0.319 120.000 120.200 0.199 0.000 2.038 241 E HA -0.062 4.286 4.350 -0.004 0.000 0.195 241 E C 1.365 178.036 176.600 0.118 0.000 1.000 241 E CA 1.973 58.469 56.400 0.160 0.000 0.803 241 E CB -0.207 29.568 29.700 0.125 0.000 0.750 241 E HN 0.711 nan 8.360 nan 0.000 0.448 242 S N -0.237 115.526 115.700 0.104 0.000 2.672 242 S HA 0.538 5.006 4.470 -0.004 0.000 0.291 242 S C -0.535 174.084 174.600 0.031 0.000 1.145 242 S CA -0.970 57.300 58.200 0.117 0.000 1.013 242 S CB 2.110 65.435 63.200 0.209 0.000 1.017 242 S HN -0.094 nan 8.310 nan 0.000 0.487 243 V N 2.139 122.064 119.914 0.019 0.000 2.448 243 V HA 0.879 4.997 4.120 -0.004 0.000 0.295 243 V C 0.277 176.350 176.094 -0.035 0.000 1.025 243 V CA -0.506 61.776 62.300 -0.029 0.000 0.859 243 V CB 1.206 33.050 31.823 0.034 0.000 0.988 243 V HN 1.210 nan 8.190 nan 0.000 0.431 244 A N 3.738 126.389 122.820 -0.283 0.000 2.356 244 A HA 0.888 5.206 4.320 -0.004 0.000 0.323 244 A C -0.744 176.816 177.584 -0.039 0.000 1.119 244 A CA -0.699 51.113 52.037 -0.376 0.000 0.790 244 A CB 1.848 20.023 19.000 -1.375 0.000 1.273 244 A HN 0.745 nan 8.150 nan 0.000 0.452 245 Q N 1.011 120.911 119.800 0.167 0.000 2.316 245 Q HA 0.608 4.946 4.340 -0.004 0.000 0.264 245 Q C -1.563 174.643 176.000 0.343 0.000 0.987 245 Q CA -0.192 55.755 55.803 0.240 0.000 0.852 245 Q CB 1.089 30.005 28.738 0.298 0.000 1.287 245 Q HN 0.641 nan 8.270 nan 0.000 0.448 246 L N 3.462 124.831 121.223 0.243 0.000 2.360 246 L HA 0.257 4.595 4.340 -0.004 0.000 0.276 246 L C 0.545 177.636 176.870 0.369 0.000 1.121 246 L CA -0.419 54.582 54.840 0.269 0.000 0.845 246 L CB 0.966 43.125 42.059 0.166 0.000 1.143 246 L HN 0.568 nan 8.230 nan 0.000 0.452 247 Q N 2.010 122.066 119.800 0.427 0.000 2.271 247 Q HA 0.034 4.372 4.340 -0.004 0.000 0.273 247 Q C 0.855 177.155 176.000 0.499 0.000 1.051 247 Q CA 0.217 56.308 55.803 0.479 0.000 0.901 247 Q CB 1.594 30.663 28.738 0.552 0.000 1.174 247 Q HN 0.844 nan 8.270 nan 0.000 0.385 248 A N 4.210 127.278 122.820 0.413 0.000 1.986 248 A HA -0.196 4.122 4.320 -0.004 0.000 0.220 248 A C 1.199 178.804 177.584 0.035 0.000 1.171 248 A CA 1.341 53.470 52.037 0.153 0.000 0.640 248 A CB -0.496 18.262 19.000 -0.403 0.000 0.811 248 A HN 0.890 nan 8.150 nan 0.000 0.451 249 W N -2.675 118.576 121.300 -0.082 0.000 2.905 249 W HA 0.170 4.827 4.660 -0.004 0.000 0.251 249 W C 0.924 177.111 176.519 -0.554 0.000 1.305 249 W CA 0.032 57.123 57.345 -0.423 0.000 1.465 249 W CB -0.228 28.802 29.460 -0.717 0.000 1.122 249 W HN 0.525 nan 8.180 nan 0.000 0.659 250 W N -1.537 119.976 121.300 0.354 0.000 2.499 250 W HA 0.190 4.848 4.660 -0.004 0.000 0.362 250 W C 1.531 178.274 176.519 0.374 0.000 0.945 250 W CA -0.844 56.683 57.345 0.302 0.000 1.721 250 W CB -1.265 28.322 29.460 0.211 0.000 1.156 250 W HN 0.002 nan 8.180 nan 0.000 0.547 251 Y N 0.292 120.865 120.300 0.456 0.000 2.483 251 Y HA 0.014 4.562 4.550 -0.003 0.000 0.291 251 Y C 1.520 177.692 175.900 0.454 0.000 1.143 251 Y CA 1.244 59.622 58.100 0.463 0.000 1.289 251 Y CB -0.232 38.474 38.460 0.410 0.000 0.983 251 Y HN -0.215 nan 8.280 nan 0.000 0.556 252 K N 0.671 120.979 120.400 -0.153 0.000 2.374 252 K HA 0.423 4.741 4.320 -0.004 0.000 0.202 252 K C 0.516 177.146 176.600 0.049 0.000 1.040 252 K CA 0.446 56.643 56.287 -0.150 0.000 1.085 252 K CB 0.646 32.898 32.500 -0.414 0.000 0.873 252 K HN 0.315 nan 8.250 nan 0.000 0.539 253 A N 1.610 124.567 122.820 0.227 0.000 2.304 253 A HA 0.195 4.513 4.320 -0.004 0.000 0.271 253 A C -0.176 177.412 177.584 0.007 0.000 1.091 253 A CA -0.292 51.877 52.037 0.219 0.000 0.812 253 A CB 0.369 19.678 19.000 0.516 0.000 1.056 253 A HN 0.046 nan 8.150 nan 0.000 0.489 254 D N 1.328 121.624 120.400 -0.174 0.000 2.304 254 D HA 0.239 4.876 4.640 -0.004 0.000 0.247 254 D C -1.578 174.181 176.300 -0.901 0.000 1.089 254 D CA -1.161 52.624 54.000 -0.358 0.000 0.910 254 D CB 1.050 41.736 40.800 -0.191 0.000 1.199 254 D HN 0.167 nan 8.370 nan 0.000 0.426 255 P HA -0.152 nan 4.420 nan 0.000 0.217 255 P C 0.791 177.669 177.300 -0.703 0.000 1.151 255 P CA 1.094 63.462 63.100 -1.220 0.000 0.849 255 P CB 0.311 31.806 31.700 -0.340 0.000 0.787 256 N N -1.055 117.457 118.700 -0.312 0.000 2.520 256 N HA -0.090 4.648 4.740 -0.004 0.000 0.185 256 N C 0.923 176.437 175.510 0.006 0.000 1.068 256 N CA 0.949 54.002 53.050 0.005 0.000 0.911 256 N CB -0.502 38.052 38.487 0.112 0.000 0.961 256 N HN 0.231 nan 8.380 nan 0.000 0.446 257 D N -0.636 119.652 120.400 -0.187 0.000 2.367 257 D HA 0.064 4.702 4.640 -0.004 0.000 0.207 257 D C 0.250 176.418 176.300 -0.220 0.000 1.034 257 D CA -0.111 53.852 54.000 -0.061 0.000 0.861 257 D CB 0.259 41.108 40.800 0.080 0.000 0.943 257 D HN 0.187 nan 8.370 nan 0.000 0.515 258 F N 1.783 121.442 119.950 -0.485 0.000 2.602 258 F HA -0.051 4.474 4.527 -0.003 0.000 0.367 258 F C 1.747 176.972 175.800 -0.958 0.000 1.126 258 F CA -0.056 57.366 58.000 -0.964 0.000 1.321 258 F CB 0.596 38.922 39.000 -1.124 0.000 1.094 258 F HN -0.190 nan 8.300 nan 0.000 0.594 259 T N 1.254 115.161 114.554 -1.079 0.000 3.820 259 T HA 0.196 4.544 4.350 -0.004 0.000 0.224 259 T C -0.141 174.543 174.700 -0.026 0.000 0.869 259 T CA -0.354 61.426 62.100 -0.532 0.000 0.932 259 T CB -1.175 67.378 68.868 -0.525 0.000 1.259 259 T HN 0.372 nan 8.240 nan 0.000 0.676 260 Y N 0.639 120.947 120.300 0.013 0.000 2.258 260 Y HA 0.287 4.834 4.550 -0.004 0.000 0.345 260 Y C 1.125 177.040 175.900 0.025 0.000 1.303 260 Y CA -1.385 56.770 58.100 0.092 0.000 1.537 260 Y CB 0.516 38.964 38.460 -0.020 0.000 1.383 260 Y HN 0.264 nan 8.280 nan 0.000 0.606 261 E N 1.190 121.493 120.200 0.172 0.000 2.223 261 E HA 0.091 4.439 4.350 -0.004 0.000 0.282 261 E C -0.197 176.468 176.600 0.108 0.000 1.046 261 E CA -0.248 56.197 56.400 0.075 0.000 0.857 261 E CB 0.538 30.228 29.700 -0.017 0.000 1.055 261 E HN 0.362 nan 8.360 nan 0.000 0.409 262 R N 3.936 124.506 120.500 0.118 0.000 2.393 262 R HA 0.198 4.536 4.340 -0.004 0.000 0.244 262 R C -0.108 176.359 176.300 0.278 0.000 0.920 262 R CA -0.044 56.176 56.100 0.200 0.000 1.076 262 R CB 0.051 30.402 30.300 0.085 0.000 1.119 262 R HN 0.373 nan 8.270 nan 0.000 0.524 263 R N 1.888 122.464 120.500 0.127 0.000 2.196 263 R HA 0.097 4.435 4.340 -0.004 0.000 0.340 263 R C 1.196 177.294 176.300 -0.337 0.000 1.043 263 R CA -0.123 55.927 56.100 -0.083 0.000 0.883 263 R CB 0.900 31.163 30.300 -0.063 0.000 1.078 263 R HN 0.116 nan 8.270 nan 0.000 0.462 264 K N 1.467 121.386 120.400 -0.801 0.000 2.360 264 K HA -0.193 4.125 4.320 -0.004 0.000 0.201 264 K C 0.385 176.737 176.600 -0.412 0.000 1.046 264 K CA 1.452 57.077 56.287 -1.103 0.000 0.940 264 K CB 0.180 32.152 32.500 -0.879 0.000 0.748 264 K HN 0.381 nan 8.250 nan 0.000 0.465 265 E N 1.210 121.261 120.200 -0.249 0.000 2.418 265 E HA 0.013 4.361 4.350 -0.004 0.000 0.197 265 E C 0.290 176.839 176.600 -0.085 0.000 1.026 265 E CA 0.326 56.644 56.400 -0.136 0.000 0.862 265 E CB 0.349 29.985 29.700 -0.106 0.000 0.799 265 E HN 0.290 nan 8.360 nan 0.000 0.518 266 S N -0.707 114.950 115.700 -0.071 0.000 2.541 266 S HA 0.507 4.975 4.470 -0.004 0.000 0.283 266 S C 1.041 175.652 174.600 0.019 0.000 1.196 266 S CA -0.138 58.047 58.200 -0.025 0.000 1.062 266 S CB 1.395 64.566 63.200 -0.047 0.000 1.009 266 S HN 0.152 nan 8.310 nan 0.000 0.502 267 A N 3.584 126.433 122.820 0.047 0.000 2.121 267 A HA 0.249 4.567 4.320 -0.004 0.000 0.218 267 A C 1.880 179.489 177.584 0.041 0.000 1.154 267 A CA 1.337 53.417 52.037 0.073 0.000 0.679 267 A CB -0.740 18.330 19.000 0.116 0.000 0.795 267 A HN 1.133 nan 8.150 nan 0.000 0.458 268 A N -1.754 121.004 122.820 -0.104 0.000 2.275 268 A HA 0.302 4.620 4.320 -0.004 0.000 0.212 268 A C 0.660 178.168 177.584 -0.127 0.000 1.201 268 A CA -0.408 51.476 52.037 -0.256 0.000 0.843 268 A CB -0.507 18.063 19.000 -0.716 0.000 0.873 268 A HN 0.514 nan 8.150 nan 0.000 0.492 269 Y N 0.940 121.147 120.300 -0.156 0.000 2.810 269 Y HA 0.254 4.802 4.550 -0.004 0.000 0.332 269 Y C -0.329 175.486 175.900 -0.143 0.000 1.243 269 Y CA 0.062 58.086 58.100 -0.126 0.000 1.537 269 Y CB -0.069 38.340 38.460 -0.086 0.000 1.265 269 Y HN 0.213 nan 8.280 nan 0.000 0.572 270 I N 9.470 129.575 120.570 -0.775 0.000 2.478 270 I HA 0.300 4.468 4.170 -0.004 0.000 0.287 270 I C -2.402 173.176 176.117 -0.899 0.000 1.042 270 I CA -2.288 58.543 61.300 -0.781 0.000 1.067 270 I CB 2.042 39.648 38.000 -0.656 0.000 1.233 270 I HN 0.523 nan 8.210 nan 0.000 0.431 271 P HA 0.148 nan 4.420 nan 0.000 0.272 271 P C -0.646 176.557 177.300 -0.162 0.000 1.223 271 P CA -0.130 62.727 63.100 -0.405 0.000 0.784 271 P CB 0.389 31.994 31.700 -0.159 0.000 0.923 272 F N 0.776 120.740 119.950 0.023 0.000 2.518 272 F HA 0.342 4.867 4.527 -0.003 0.000 0.359 272 F C 1.961 177.773 175.800 0.020 0.000 1.118 272 F CA 1.872 59.894 58.000 0.036 0.000 1.287 272 F CB -0.144 38.878 39.000 0.037 0.000 1.132 272 F HN 0.652 nan 8.300 nan 0.000 0.587 273 G N 1.250 110.161 108.800 0.186 0.000 2.195 273 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.224 273 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.224 273 G C -0.185 174.756 174.900 0.070 0.000 0.990 273 G CA -0.267 44.897 45.100 0.105 0.000 0.639 273 G HN 0.580 nan 8.290 nan 0.000 0.514 274 E N -0.748 119.494 120.200 0.069 0.000 2.392 274 E HA 0.627 4.975 4.350 -0.004 0.000 0.269 274 E C 0.146 176.842 176.600 0.161 0.000 0.924 274 E CA -0.439 55.998 56.400 0.061 0.000 0.784 274 E CB 2.321 32.010 29.700 -0.018 0.000 1.292 274 E HN 1.552 nan 8.360 nan 0.000 0.447 275 G N 1.235 110.136 108.800 0.168 0.000 2.742 275 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.686 275 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.686 275 G C -0.609 174.477 174.900 0.309 0.000 1.220 275 G CA -0.584 44.718 45.100 0.336 0.000 0.783 275 G HN 0.537 nan 8.290 nan 0.000 0.646 276 D N -0.116 120.492 120.400 0.347 0.000 2.490 276 D HA 0.304 4.942 4.640 -0.004 0.000 0.244 276 D C 0.639 176.869 176.300 -0.116 0.000 0.979 276 D CA 1.331 55.454 54.000 0.205 0.000 0.924 276 D CB 0.383 41.558 40.800 0.626 0.000 1.075 276 D HN 0.314 nan 8.370 nan 0.000 0.488 277 F N -1.228 118.855 119.950 0.223 0.000 2.745 277 F HA 0.324 4.849 4.527 -0.003 0.000 0.316 277 F C -1.111 174.235 175.800 -0.758 0.000 1.155 277 F CA -1.333 56.589 58.000 -0.129 0.000 0.937 277 F CB 1.429 40.271 39.000 -0.263 0.000 1.361 277 F HN -0.308 nan 8.300 nan 0.000 0.472 278 Y N 1.707 121.421 120.300 -0.977 0.000 2.417 278 Y HA 0.522 5.070 4.550 -0.003 0.000 0.336 278 Y C -1.265 174.452 175.900 -0.305 0.000 0.961 278 Y CA -0.978 56.619 58.100 -0.838 0.000 1.215 278 Y CB 0.343 38.093 38.460 -1.183 0.000 1.120 278 Y HN 0.410 nan 8.280 nan 0.000 0.499 279 Y N 4.298 124.408 120.300 -0.317 0.000 2.299 279 Y HA 0.205 4.753 4.550 -0.003 0.000 0.326 279 Y C 0.361 176.216 175.900 -0.075 0.000 1.164 279 Y CA -0.487 57.579 58.100 -0.058 0.000 1.234 279 Y CB 0.605 39.149 38.460 0.141 0.000 1.219 279 Y HN 0.573 nan 8.280 nan 0.000 0.497 280 H N 1.446 120.653 119.070 0.228 0.000 2.580 280 H HA 0.394 4.948 4.556 -0.003 0.000 0.322 280 H C 0.159 175.608 175.328 0.203 0.000 1.082 280 H CA -0.309 55.858 56.048 0.197 0.000 1.383 280 H CB 1.311 31.224 29.762 0.251 0.000 1.450 280 H HN 0.958 nan 8.280 nan 0.000 0.505 281 A N 4.035 127.034 122.820 0.299 0.000 2.238 281 A HA 0.103 4.421 4.320 -0.004 0.000 0.208 281 A C 1.998 179.638 177.584 0.093 0.000 1.177 281 A CA 0.726 52.881 52.037 0.196 0.000 0.804 281 A CB -0.295 18.801 19.000 0.161 0.000 0.823 281 A HN 0.790 nan 8.150 nan 0.000 0.482 282 A N -0.321 122.302 122.820 -0.329 0.000 2.066 282 A HA 0.370 4.688 4.320 -0.004 0.000 0.218 282 A C 0.733 178.204 177.584 -0.188 0.000 1.157 282 A CA 0.722 52.486 52.037 -0.455 0.000 0.670 282 A CB -0.160 18.193 19.000 -1.078 0.000 0.804 282 A HN 0.445 nan 8.150 nan 0.000 0.453 283 I N -0.539 120.035 120.570 0.007 0.000 2.610 283 I HA 0.497 4.665 4.170 -0.004 0.000 0.289 283 I C -1.294 175.065 176.117 0.403 0.000 1.163 283 I CA -0.695 60.695 61.300 0.149 0.000 1.044 283 I CB 2.193 40.293 38.000 0.166 0.000 1.251 283 I HN 0.294 nan 8.210 nan 0.000 0.424 284 F N 3.616 123.743 119.950 0.296 0.000 2.703 284 F HA 0.940 5.465 4.527 -0.003 0.000 0.308 284 F C -0.385 175.532 175.800 0.194 0.000 1.126 284 F CA -0.508 57.657 58.000 0.276 0.000 0.959 284 F CB 1.371 40.506 39.000 0.224 0.000 1.297 284 F HN 0.568 nan 8.300 nan 0.000 0.441 285 G N -0.232 108.634 108.800 0.110 0.000 2.570 285 G HA2 0.853 4.811 3.960 -0.004 0.000 0.310 285 G HA3 0.853 4.811 3.960 -0.004 0.000 0.310 285 G C -0.700 174.079 174.900 -0.201 0.000 1.266 285 G CA -0.232 44.648 45.100 -0.366 0.000 0.825 285 G HN 2.160 nan 8.290 nan 0.000 0.483 286 G N -1.749 106.889 108.800 -0.270 0.000 2.332 286 G HA2 0.555 4.513 3.960 -0.004 0.000 0.265 286 G HA3 0.555 4.513 3.960 -0.004 0.000 0.265 286 G C -0.016 174.908 174.900 0.040 0.000 1.329 286 G CA 0.870 45.958 45.100 -0.021 0.000 0.949 286 G HN 1.921 nan 8.290 nan 0.000 0.476 287 T N -0.544 114.013 114.554 0.006 0.000 2.868 287 T HA 0.543 4.891 4.350 -0.004 0.000 0.292 287 T C -1.365 173.263 174.700 -0.119 0.000 1.028 287 T CA -0.492 61.506 62.100 -0.169 0.000 1.059 287 T CB 1.766 70.509 68.868 -0.208 0.000 0.991 287 T HN 0.206 nan 8.240 nan 0.000 0.531 288 P HA -0.094 nan 4.420 nan 0.000 0.216 288 P C 1.671 178.905 177.300 -0.110 0.000 1.150 288 P CA 1.160 64.182 63.100 -0.130 0.000 0.843 288 P CB -0.192 31.413 31.700 -0.158 0.000 0.787 289 T N -0.740 113.753 114.554 -0.102 0.000 2.708 289 T HA -0.168 4.179 4.350 -0.004 0.000 0.266 289 T C 1.808 176.483 174.700 -0.041 0.000 1.037 289 T CA 1.228 63.285 62.100 -0.072 0.000 1.146 289 T CB -0.585 68.248 68.868 -0.059 0.000 0.865 289 T HN 0.139 nan 8.240 nan 0.000 0.435 290 Q N 0.491 120.278 119.800 -0.022 0.000 2.046 290 Q HA 0.015 4.353 4.340 -0.004 0.000 0.200 290 Q C 2.669 178.666 176.000 -0.005 0.000 0.975 290 Q CA 0.891 56.706 55.803 0.021 0.000 0.836 290 Q CB -0.934 27.841 28.738 0.061 0.000 0.896 290 Q HN 0.397 nan 8.270 nan 0.000 0.428 291 V N 1.443 121.350 119.914 -0.013 0.000 2.407 291 V HA -0.229 3.889 4.120 -0.004 0.000 0.248 291 V C 2.346 178.406 176.094 -0.057 0.000 1.055 291 V CA 1.330 63.629 62.300 -0.001 0.000 1.049 291 V CB -0.673 31.157 31.823 0.012 0.000 0.662 291 V HN 0.218 nan 8.190 nan 0.000 0.455 292 L N 0.782 121.961 121.223 -0.073 0.000 2.083 292 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 292 L C 2.029 178.842 176.870 -0.096 0.000 1.083 292 L CA 2.209 56.995 54.840 -0.090 0.000 0.752 292 L CB -0.866 41.138 42.059 -0.093 0.000 0.899 292 L HN 0.362 nan 8.230 nan 0.000 0.433 293 N N -0.629 118.021 118.700 -0.082 0.000 2.171 293 N HA -0.101 4.637 4.740 -0.004 0.000 0.184 293 N C 1.804 177.167 175.510 -0.246 0.000 1.021 293 N CA 1.479 54.491 53.050 -0.063 0.000 0.854 293 N CB -0.163 38.357 38.487 0.054 0.000 0.994 293 N HN 0.421 nan 8.380 nan 0.000 0.426 294 I N 0.061 120.344 120.570 -0.479 0.000 2.127 294 I HA -0.329 3.839 4.170 -0.004 0.000 0.241 294 I C 2.296 178.011 176.117 -0.670 0.000 1.075 294 I CA 1.744 62.395 61.300 -1.081 0.000 1.334 294 I CB -0.840 36.664 38.000 -0.827 0.000 1.040 294 I HN 0.373 nan 8.210 nan 0.000 0.405 295 T N -1.477 112.872 114.554 -0.341 0.000 2.708 295 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 295 T C 1.825 176.443 174.700 -0.137 0.000 1.037 295 T CA 1.181 63.161 62.100 -0.201 0.000 1.146 295 T CB -0.544 68.275 68.868 -0.082 0.000 0.865 295 T HN 0.383 nan 8.240 nan 0.000 0.435 296 Q N 0.376 120.107 119.800 -0.115 0.000 2.084 296 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 296 Q C 2.634 178.622 176.000 -0.021 0.000 0.978 296 Q CA 1.414 57.193 55.803 -0.041 0.000 0.844 296 Q CB -0.089 28.625 28.738 -0.041 0.000 0.898 296 Q HN 0.545 nan 8.270 nan 0.000 0.426 297 E N -0.060 120.104 120.200 -0.060 0.000 2.106 297 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 297 E C 2.083 178.653 176.600 -0.050 0.000 0.984 297 E CA 0.643 57.039 56.400 -0.007 0.000 0.806 297 E CB -0.290 29.493 29.700 0.139 0.000 0.750 297 E HN 0.365 nan 8.360 nan 0.000 0.458 298 C N 0.424 119.644 119.300 -0.132 0.000 2.453 298 C HA -0.100 4.358 4.460 -0.004 0.000 0.277 298 C C 2.480 177.355 174.990 -0.192 0.000 1.262 298 C CA 0.265 59.191 59.018 -0.154 0.000 1.718 298 C CB -1.203 26.410 27.740 -0.211 0.000 2.031 298 C HN 0.330 nan 8.230 nan 0.000 0.480 299 F N 1.811 121.617 119.950 -0.239 0.000 2.216 299 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 299 F C 2.255 177.931 175.800 -0.206 0.000 1.085 299 F CA 1.536 59.402 58.000 -0.223 0.000 1.326 299 F CB -0.393 38.509 39.000 -0.163 0.000 1.027 299 F HN 0.182 nan 8.300 nan 0.000 0.497 300 K N -0.523 119.787 120.400 -0.150 0.000 2.057 300 K HA -0.097 4.221 4.320 -0.004 0.000 0.207 300 K C 2.383 178.834 176.600 -0.249 0.000 1.049 300 K CA 1.182 57.360 56.287 -0.181 0.000 0.931 300 K CB -0.852 31.605 32.500 -0.072 0.000 0.714 300 K HN 0.392 nan 8.250 nan 0.000 0.440 301 G N 1.086 109.736 108.800 -0.251 0.000 2.408 301 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.217 301 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.217 301 G C 1.469 176.098 174.900 -0.451 0.000 1.150 301 G CA 0.547 45.514 45.100 -0.222 0.000 0.776 301 G HN 0.137 nan 8.290 nan 0.000 0.542 302 I N 0.292 120.394 120.570 -0.780 0.000 2.252 302 I HA -0.105 4.063 4.170 -0.004 0.000 0.245 302 I C 2.644 178.461 176.117 -0.499 0.000 1.102 302 I CA 0.693 61.581 61.300 -0.686 0.000 1.385 302 I CB -0.127 37.474 38.000 -0.666 0.000 1.064 302 I HN 0.119 nan 8.210 nan 0.000 0.414 303 L N 0.415 121.272 121.223 -0.609 0.000 2.109 303 L HA -0.195 4.143 4.340 -0.004 0.000 0.207 303 L C 2.597 179.314 176.870 -0.256 0.000 1.086 303 L CA 1.240 55.807 54.840 -0.455 0.000 0.760 303 L CB -0.540 41.232 42.059 -0.478 0.000 0.910 303 L HN 0.223 nan 8.230 nan 0.000 0.437 304 K N 0.406 120.678 120.400 -0.214 0.000 2.026 304 K HA -0.220 4.098 4.320 -0.004 0.000 0.208 304 K C 1.673 178.215 176.600 -0.096 0.000 1.048 304 K CA 1.889 58.101 56.287 -0.125 0.000 0.929 304 K CB 0.007 32.454 32.500 -0.088 0.000 0.713 304 K HN 0.134 nan 8.250 nan 0.000 0.439 305 D N 0.631 120.981 120.400 -0.083 0.000 2.149 305 D HA -0.136 4.502 4.640 -0.004 0.000 0.198 305 D C 1.637 177.892 176.300 -0.075 0.000 0.990 305 D CA 1.180 55.151 54.000 -0.048 0.000 0.839 305 D CB 0.067 40.874 40.800 0.012 0.000 0.948 305 D HN 0.274 nan 8.370 nan 0.000 0.460 306 K N 0.193 120.527 120.400 -0.111 0.000 2.148 306 K HA -0.064 4.254 4.320 -0.004 0.000 0.204 306 K C 1.787 178.335 176.600 -0.087 0.000 1.050 306 K CA 0.695 56.918 56.287 -0.105 0.000 0.942 306 K CB 0.171 32.591 32.500 -0.134 0.000 0.724 306 K HN -0.022 nan 8.250 nan 0.000 0.446 307 K N 0.634 120.981 120.400 -0.088 0.000 2.365 307 K HA -0.004 4.314 4.320 -0.004 0.000 0.199 307 K C 0.950 177.514 176.600 -0.059 0.000 1.045 307 K CA 0.743 56.988 56.287 -0.070 0.000 0.962 307 K CB 0.020 32.478 32.500 -0.070 0.000 0.759 307 K HN 0.137 nan 8.250 nan 0.000 0.469 308 N N 1.348 120.012 118.700 -0.060 0.000 2.214 308 N HA -0.057 4.681 4.740 -0.004 0.000 0.214 308 N C -0.561 174.916 175.510 -0.053 0.000 1.132 308 N CA 0.086 53.105 53.050 -0.053 0.000 0.856 308 N CB 0.389 38.845 38.487 -0.051 0.000 1.020 308 N HN 0.082 nan 8.380 nan 0.000 0.509 309 D N 0.989 121.355 120.400 -0.056 0.000 2.699 309 D HA -0.207 4.431 4.640 -0.004 0.000 0.239 309 D C -0.625 175.640 176.300 -0.059 0.000 1.136 309 D CA 0.589 54.555 54.000 -0.056 0.000 0.668 309 D CB -1.123 39.648 40.800 -0.050 0.000 1.060 309 D HN 0.408 nan 8.370 nan 0.000 0.429 310 I N 0.089 120.623 120.570 -0.061 0.000 2.802 310 I HA 0.414 4.582 4.170 -0.004 0.000 0.298 310 I C -1.165 174.915 176.117 -0.062 0.000 1.176 310 I CA -0.808 60.454 61.300 -0.063 0.000 1.025 310 I CB 2.049 40.013 38.000 -0.060 0.000 1.243 310 I HN -0.015 nan 8.210 nan 0.000 0.424 311 E N 5.630 125.783 120.200 -0.079 0.000 2.241 311 E HA 0.637 4.985 4.350 -0.004 0.000 0.263 311 E C -0.828 175.689 176.600 -0.139 0.000 0.882 311 E CA -0.749 55.602 56.400 -0.082 0.000 0.769 311 E CB 1.836 31.481 29.700 -0.092 0.000 1.185 311 E HN 0.768 nan 8.360 nan 0.000 0.415 312 A N 3.759 126.507 122.820 -0.119 0.000 2.587 312 A HA -0.113 4.205 4.320 -0.004 0.000 0.233 312 A C 1.189 178.545 177.584 -0.380 0.000 1.049 312 A CA 0.719 52.631 52.037 -0.209 0.000 0.754 312 A CB 0.466 19.325 19.000 -0.235 0.000 0.977 312 A HN 0.993 nan 8.150 nan 0.000 0.509 313 Q N 1.224 120.822 119.800 -0.337 0.000 2.062 313 Q HA -0.207 4.131 4.340 -0.004 0.000 0.209 313 Q C 0.283 175.746 176.000 -0.894 0.000 0.996 313 Q CA 2.361 57.847 55.803 -0.529 0.000 0.859 313 Q CB -0.097 28.448 28.738 -0.322 0.000 0.920 313 Q HN 0.857 nan 8.270 nan 0.000 0.415 314 W N 0.060 121.232 121.300 -0.212 0.000 2.390 314 W HA 0.259 4.917 4.660 -0.004 0.000 0.397 314 W C -0.157 176.362 176.519 0.000 0.000 0.839 314 W CA -0.236 57.068 57.345 -0.067 0.000 2.576 314 W CB 0.131 29.680 29.460 0.148 0.000 1.346 314 W HN 0.395 nan 8.180 nan 0.000 0.708 315 H N -0.387 118.776 119.070 0.154 0.000 1.452 315 H HA -0.382 4.172 4.556 -0.003 0.000 0.090 315 H C 2.024 177.488 175.328 0.228 0.000 1.001 315 H CA 1.861 57.992 56.048 0.138 0.000 1.901 315 H CB -0.822 28.996 29.762 0.094 0.000 2.257 315 H HN 0.227 nan 8.280 nan 0.000 0.961 316 E N 1.872 122.272 120.200 0.333 0.000 2.333 316 E HA -0.227 4.120 4.350 -0.004 0.000 0.198 316 E C 1.777 178.479 176.600 0.170 0.000 1.007 316 E CA 1.834 58.371 56.400 0.228 0.000 0.845 316 E CB -0.313 29.442 29.700 0.093 0.000 0.766 316 E HN 0.773 nan 8.360 nan 0.000 0.507 317 E N 0.696 121.029 120.200 0.221 0.000 2.106 317 E HA -0.098 4.250 4.350 -0.004 0.000 0.192 317 E C 1.814 178.487 176.600 0.122 0.000 0.984 317 E CA 1.147 57.651 56.400 0.173 0.000 0.806 317 E CB 0.120 29.989 29.700 0.283 0.000 0.750 317 E HN 0.227 nan 8.360 nan 0.000 0.458 318 S N -0.092 115.698 115.700 0.149 0.000 2.368 318 S HA -0.139 4.329 4.470 -0.004 0.000 0.224 318 S C 1.694 176.224 174.600 -0.117 0.000 1.029 318 S CA 0.853 59.072 58.200 0.032 0.000 0.988 318 S CB -0.349 62.816 63.200 -0.060 0.000 0.838 318 S HN 0.443 nan 8.310 nan 0.000 0.462 319 H N 0.357 119.416 119.070 -0.018 0.000 2.389 319 H HA 0.048 4.602 4.556 -0.003 0.000 0.299 319 H C 2.215 177.471 175.328 -0.120 0.000 1.081 319 H CA 1.105 57.112 56.048 -0.068 0.000 1.345 319 H CB -0.472 29.244 29.762 -0.077 0.000 1.393 319 H HN 0.229 nan 8.280 nan 0.000 0.520 320 L N 1.419 122.607 121.223 -0.058 0.000 2.046 320 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 320 L C 1.922 178.699 176.870 -0.155 0.000 1.077 320 L CA 1.450 56.129 54.840 -0.267 0.000 0.747 320 L CB -0.607 41.263 42.059 -0.316 0.000 0.896 320 L HN 0.123 nan 8.230 nan 0.000 0.432 321 N N -0.225 118.461 118.700 -0.023 0.000 2.166 321 N HA -0.221 4.516 4.740 -0.004 0.000 0.186 321 N C 1.833 177.317 175.510 -0.043 0.000 1.019 321 N CA 1.270 54.361 53.050 0.068 0.000 0.856 321 N CB -0.051 38.411 38.487 -0.042 0.000 0.993 321 N HN 0.261 nan 8.380 nan 0.000 0.426 322 K N 0.866 121.191 120.400 -0.125 0.000 2.097 322 K HA -0.141 4.176 4.320 -0.004 0.000 0.205 322 K C 1.984 178.526 176.600 -0.096 0.000 1.050 322 K CA 1.003 57.197 56.287 -0.155 0.000 0.938 322 K CB -0.788 31.633 32.500 -0.133 0.000 0.718 322 K HN 0.188 nan 8.250 nan 0.000 0.442 323 Y N -0.055 120.129 120.300 -0.193 0.000 2.114 323 Y HA -0.129 4.419 4.550 -0.003 0.000 0.284 323 Y C 1.623 177.424 175.900 -0.165 0.000 1.143 323 Y CA 2.065 60.020 58.100 -0.242 0.000 1.135 323 Y CB -0.406 37.799 38.460 -0.425 0.000 0.980 323 Y HN 0.095 nan 8.280 nan 0.000 0.499 324 F N -1.065 118.918 119.950 0.054 0.000 2.546 324 F HA -0.160 4.365 4.527 -0.004 0.000 0.298 324 F C 1.956 177.712 175.800 -0.074 0.000 1.120 324 F CA 0.042 58.017 58.000 -0.043 0.000 1.456 324 F CB -0.005 38.911 39.000 -0.140 0.000 1.088 324 F HN 0.227 nan 8.300 nan 0.000 0.572 325 L N 0.032 121.299 121.223 0.074 0.000 2.095 325 L HA -0.069 4.269 4.340 -0.004 0.000 0.204 325 L C 1.813 178.585 176.870 -0.162 0.000 1.080 325 L CA 1.678 56.498 54.840 -0.034 0.000 0.759 325 L CB -0.531 41.468 42.059 -0.101 0.000 0.914 325 L HN 0.064 nan 8.230 nan 0.000 0.439 326 L N -0.564 120.526 121.223 -0.222 0.000 2.131 326 L HA 0.011 4.349 4.340 -0.004 0.000 0.206 326 L C 0.231 176.910 176.870 -0.318 0.000 1.087 326 L CA 0.463 55.145 54.840 -0.263 0.000 0.767 326 L CB -0.299 41.590 42.059 -0.284 0.000 0.917 326 L HN 0.284 nan 8.230 nan 0.000 0.441 327 N N 1.268 119.717 118.700 -0.418 0.000 2.696 327 N HA 0.145 4.883 4.740 -0.004 0.000 0.246 327 N C -0.861 174.533 175.510 -0.193 0.000 1.057 327 N CA -0.336 52.497 53.050 -0.361 0.000 0.867 327 N CB 1.166 39.288 38.487 -0.610 0.000 1.141 327 N HN -0.007 nan 8.380 nan 0.000 0.517 328 K N 2.215 122.419 120.400 -0.327 0.000 2.484 328 K HA 0.112 4.430 4.320 -0.004 0.000 0.280 328 K C -1.974 174.542 176.600 -0.139 0.000 1.013 328 K CA -1.027 54.959 56.287 -0.502 0.000 1.029 328 K CB 0.199 31.868 32.500 -1.386 0.000 0.902 328 K HN 0.351 nan 8.250 nan 0.000 0.481 329 P HA 0.001 nan 4.420 nan 0.000 0.271 329 P C 0.544 177.948 177.300 0.173 0.000 1.218 329 P CA -0.047 63.002 63.100 -0.084 0.000 0.780 329 P CB 0.461 31.812 31.700 -0.581 0.000 0.901 330 T N -1.078 113.545 114.554 0.115 0.000 3.113 330 T HA 0.086 4.434 4.350 -0.004 0.000 0.256 330 T C 0.524 175.270 174.700 0.076 0.000 1.131 330 T CA 0.433 62.621 62.100 0.147 0.000 1.074 330 T CB 0.014 68.956 68.868 0.122 0.000 0.944 330 T HN 0.508 nan 8.240 nan 0.000 0.516 331 K N 0.146 120.551 120.400 0.009 0.000 2.557 331 K HA 0.598 4.916 4.320 -0.004 0.000 0.261 331 K C -2.090 174.438 176.600 -0.120 0.000 0.932 331 K CA -0.913 55.339 56.287 -0.058 0.000 0.829 331 K CB 1.839 34.308 32.500 -0.051 0.000 1.358 331 K HN 0.172 nan 8.250 nan 0.000 0.430 332 I N 4.640 125.118 120.570 -0.154 0.000 2.608 332 I HA 0.377 4.544 4.170 -0.004 0.000 0.295 332 I C -0.664 175.324 176.117 -0.215 0.000 1.049 332 I CA -1.130 60.061 61.300 -0.182 0.000 1.063 332 I CB 1.883 39.753 38.000 -0.217 0.000 1.248 332 I HN 0.421 nan 8.210 nan 0.000 0.424 333 L N 4.254 125.347 121.223 -0.218 0.000 2.309 333 L HA 0.416 4.754 4.340 -0.004 0.000 0.282 333 L C 0.630 177.327 176.870 -0.287 0.000 1.036 333 L CA -0.527 54.109 54.840 -0.340 0.000 0.806 333 L CB 1.766 43.573 42.059 -0.420 0.000 1.220 333 L HN 0.708 nan 8.230 nan 0.000 0.429 334 S N 2.304 117.734 115.700 -0.449 0.000 2.596 334 S HA 0.209 4.677 4.470 -0.004 0.000 0.260 334 S C -1.910 172.426 174.600 -0.440 0.000 1.336 334 S CA -0.899 56.772 58.200 -0.882 0.000 0.993 334 S CB 0.708 62.740 63.200 -1.946 0.000 0.923 334 S HN 0.449 nan 8.310 nan 0.000 0.567 335 P HA -0.011 nan 4.420 nan 0.000 0.228 335 P C 0.737 178.022 177.300 -0.024 0.000 1.151 335 P CA 0.936 63.969 63.100 -0.111 0.000 0.770 335 P CB -0.096 31.509 31.700 -0.158 0.000 0.786 336 E N -1.772 118.272 120.200 -0.259 0.000 2.265 336 E HA -0.174 4.174 4.350 -0.004 0.000 0.196 336 E C 0.852 177.328 176.600 -0.206 0.000 0.996 336 E CA 0.918 57.158 56.400 -0.266 0.000 0.832 336 E CB -0.468 29.040 29.700 -0.322 0.000 0.756 336 E HN 0.446 nan 8.360 nan 0.000 0.491 337 Y N -1.105 119.142 120.300 -0.088 0.000 2.490 337 Y HA 0.132 4.680 4.550 -0.004 0.000 0.281 337 Y C 0.522 176.521 175.900 0.166 0.000 1.174 337 Y CA -0.086 58.009 58.100 -0.008 0.000 1.295 337 Y CB 0.809 39.168 38.460 -0.168 0.000 1.062 337 Y HN -0.010 nan 8.280 nan 0.000 0.522 338 C N 1.244 120.735 119.300 0.319 0.000 3.096 338 C HA 0.131 4.589 4.460 -0.004 0.000 0.329 338 C C -0.862 174.442 174.990 0.524 0.000 0.912 338 C CA -1.169 58.102 59.018 0.421 0.000 1.168 338 C CB -1.208 26.802 27.740 0.450 0.000 1.627 338 C HN 0.541 nan 8.230 nan 0.000 0.622 339 W N 3.374 124.716 121.300 0.071 0.000 2.512 339 W HA 0.521 5.178 4.660 -0.004 0.000 0.335 339 W C -0.931 175.269 176.519 -0.533 0.000 1.088 339 W CA 0.057 57.248 57.345 -0.257 0.000 1.236 339 W CB 1.402 30.607 29.460 -0.425 0.000 1.307 339 W HN 0.607 nan 8.180 nan 0.000 0.567 340 D N 3.476 122.714 120.400 -1.936 0.000 2.414 340 D HA 0.129 4.767 4.640 -0.004 0.000 0.232 340 D C 0.253 175.742 176.300 -1.352 0.000 1.070 340 D CA -0.387 52.613 54.000 -1.668 0.000 0.839 340 D CB 0.492 40.027 40.800 -2.108 0.000 1.079 340 D HN 0.332 nan 8.370 nan 0.000 0.521 341 Y N 1.640 121.654 120.300 -0.477 0.000 2.569 341 Y HA -0.142 4.405 4.550 -0.004 0.000 0.293 341 Y C 1.553 177.303 175.900 -0.250 0.000 1.144 341 Y CA 0.753 58.733 58.100 -0.200 0.000 1.321 341 Y CB 0.050 38.486 38.460 -0.040 0.000 0.982 341 Y HN 0.622 nan 8.280 nan 0.000 0.558 342 H N -0.897 118.065 119.070 -0.180 0.000 2.521 342 H HA -0.079 4.475 4.556 -0.004 0.000 0.286 342 H C 1.916 177.117 175.328 -0.211 0.000 1.034 342 H CA 1.325 57.318 56.048 -0.092 0.000 1.278 342 H CB -0.132 29.649 29.762 0.032 0.000 1.386 342 H HN 0.373 nan 8.280 nan 0.000 0.567 343 I N -0.700 119.594 120.570 -0.460 0.000 2.761 343 I HA 0.019 4.187 4.170 -0.004 0.000 0.261 343 I C 1.433 177.467 176.117 -0.138 0.000 1.198 343 I CA 0.612 61.563 61.300 -0.581 0.000 1.482 343 I CB -0.084 37.285 38.000 -1.051 0.000 1.100 343 I HN 0.468 nan 8.210 nan 0.000 0.445 344 G N 1.258 110.068 108.800 0.017 0.000 2.472 344 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.205 344 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.205 344 G C -1.161 173.954 174.900 0.358 0.000 1.270 344 G CA -0.522 44.669 45.100 0.152 0.000 0.974 344 G HN 0.051 nan 8.290 nan 0.000 0.542 345 L N 2.499 123.859 121.223 0.229 0.000 2.492 345 L HA 0.624 4.962 4.340 -0.004 0.000 0.258 345 L C -1.559 175.321 176.870 0.017 0.000 1.028 345 L CA -1.267 53.657 54.840 0.141 0.000 0.900 345 L CB 1.099 43.243 42.059 0.143 0.000 1.191 345 L HN 0.731 nan 8.230 nan 0.000 0.459 346 P HA 0.308 nan 4.420 nan 0.000 0.276 346 P C 0.463 177.718 177.300 -0.075 0.000 1.261 346 P CA -0.344 62.744 63.100 -0.020 0.000 0.800 346 P CB 1.138 32.864 31.700 0.042 0.000 1.066 347 A N 0.478 123.273 122.820 -0.043 0.000 2.019 347 A HA -0.175 4.143 4.320 -0.004 0.000 0.219 347 A C 1.707 179.249 177.584 -0.071 0.000 1.164 347 A CA 1.753 53.757 52.037 -0.055 0.000 0.644 347 A CB -0.986 17.989 19.000 -0.041 0.000 0.805 347 A HN 0.515 nan 8.150 nan 0.000 0.449 348 D N -0.243 120.126 120.400 -0.052 0.000 2.219 348 D HA -0.032 4.606 4.640 -0.004 0.000 0.205 348 D C 0.436 176.726 176.300 -0.016 0.000 0.970 348 D CA 0.601 54.578 54.000 -0.039 0.000 0.851 348 D CB -0.069 40.791 40.800 0.099 0.000 0.943 348 D HN 0.285 nan 8.370 nan 0.000 0.488 349 I N 2.040 122.491 120.570 -0.198 0.000 2.260 349 I HA 0.042 4.210 4.170 -0.004 0.000 0.297 349 I C 1.281 177.260 176.117 -0.230 0.000 1.143 349 I CA -0.116 60.968 61.300 -0.362 0.000 1.271 349 I CB 0.706 38.132 38.000 -0.956 0.000 1.461 349 I HN -0.218 nan 8.210 nan 0.000 0.530 350 K N 3.750 124.088 120.400 -0.104 0.000 2.076 350 K HA 0.098 4.416 4.320 -0.004 0.000 0.204 350 K C 0.386 176.938 176.600 -0.080 0.000 1.051 350 K CA 0.805 57.049 56.287 -0.072 0.000 0.949 350 K CB 0.253 32.740 32.500 -0.023 0.000 0.726 350 K HN 0.368 nan 8.250 nan 0.000 0.443 351 L N 0.672 121.835 121.223 -0.099 0.000 2.555 351 L HA 0.259 4.597 4.340 -0.004 0.000 0.264 351 L C -1.358 175.417 176.870 -0.158 0.000 0.972 351 L CA -0.552 54.232 54.840 -0.095 0.000 0.876 351 L CB 1.857 43.882 42.059 -0.055 0.000 1.216 351 L HN -0.266 nan 8.230 nan 0.000 0.415 352 V N 5.997 125.834 119.914 -0.128 0.000 2.508 352 V HA 0.195 4.313 4.120 -0.004 0.000 0.281 352 V C 0.858 176.891 176.094 -0.101 0.000 1.041 352 V CA -0.090 62.133 62.300 -0.129 0.000 1.016 352 V CB 0.931 32.732 31.823 -0.037 0.000 0.984 352 V HN 0.767 nan 8.190 nan 0.000 0.478 353 K N 3.634 123.940 120.400 -0.157 0.000 2.334 353 K HA 0.399 4.717 4.320 -0.004 0.000 0.195 353 K C 0.101 176.756 176.600 0.091 0.000 1.045 353 K CA 0.835 57.083 56.287 -0.065 0.000 1.004 353 K CB 0.330 32.715 32.500 -0.191 0.000 0.837 353 K HN 0.586 nan 8.250 nan 0.000 0.510 354 M N -0.250 119.393 119.600 0.072 0.000 2.465 354 M HA 0.269 4.747 4.480 -0.004 0.000 0.284 354 M C -1.407 174.976 176.300 0.139 0.000 1.212 354 M CA -0.673 54.659 55.300 0.053 0.000 0.910 354 M CB 2.764 35.327 32.600 -0.063 0.000 1.725 354 M HN -0.034 nan 8.290 nan 0.000 0.477 355 S N 0.016 115.823 115.700 0.178 0.000 2.548 355 S HA 0.741 5.208 4.470 -0.004 0.000 0.286 355 S C -1.592 173.223 174.600 0.359 0.000 1.098 355 S CA -0.846 57.503 58.200 0.248 0.000 0.930 355 S CB 1.256 64.644 63.200 0.313 0.000 1.070 355 S HN 0.583 nan 8.310 nan 0.000 0.480 356 W N 1.723 123.056 121.300 0.054 0.000 2.170 356 W HA 0.376 5.034 4.660 -0.003 0.000 0.336 356 W C 0.821 177.393 176.519 0.089 0.000 1.283 356 W CA -0.624 56.759 57.345 0.063 0.000 1.224 356 W CB 0.173 29.674 29.460 0.068 0.000 1.132 356 W HN 0.562 nan 8.180 nan 0.000 0.571 357 Q N 1.235 121.182 119.800 0.245 0.000 2.230 357 Q HA 0.224 4.562 4.340 -0.004 0.000 0.248 357 Q C 0.055 176.172 176.000 0.195 0.000 0.915 357 Q CA -0.281 55.631 55.803 0.182 0.000 0.900 357 Q CB 1.180 29.919 28.738 0.001 0.000 1.229 357 Q HN 0.329 nan 8.270 nan 0.000 0.439 358 T N 3.274 117.965 114.554 0.229 0.000 2.946 358 T HA 0.033 4.381 4.350 -0.004 0.000 0.311 358 T C 0.342 175.070 174.700 0.047 0.000 1.063 358 T CA -0.138 62.064 62.100 0.170 0.000 1.139 358 T CB 0.331 69.323 68.868 0.207 0.000 0.994 358 T HN 0.085 nan 8.240 nan 0.000 0.547 359 K N 3.311 123.644 120.400 -0.112 0.000 2.326 359 K HA 0.177 4.495 4.320 -0.004 0.000 0.275 359 K C 0.472 176.901 176.600 -0.285 0.000 1.018 359 K CA 0.102 56.182 56.287 -0.344 0.000 0.962 359 K CB 0.551 32.617 32.500 -0.724 0.000 0.953 359 K HN 0.682 nan 8.250 nan 0.000 0.475 360 E N 1.958 122.003 120.200 -0.258 0.000 4.120 360 E HA 0.085 4.433 4.350 -0.004 0.000 0.202 360 E C 0.192 176.736 176.600 -0.094 0.000 1.067 360 E CA -0.042 56.275 56.400 -0.139 0.000 1.424 360 E CB 0.135 29.795 29.700 -0.067 0.000 1.164 360 E HN 0.522 nan 8.360 nan 0.000 0.439 361 Y N 0.316 120.546 120.300 -0.117 0.000 2.193 361 Y HA -0.317 4.230 4.550 -0.004 0.000 0.285 361 Y C 2.460 178.286 175.900 -0.123 0.000 1.166 361 Y CA 0.989 58.995 58.100 -0.157 0.000 1.181 361 Y CB -0.129 38.231 38.460 -0.167 0.000 0.976 361 Y HN 0.297 nan 8.280 nan 0.000 0.520 362 N N 0.333 119.076 118.700 0.071 0.000 2.205 362 N HA -0.158 4.580 4.740 -0.004 0.000 0.186 362 N C 1.288 176.798 175.510 -0.001 0.000 1.015 362 N CA 1.551 54.621 53.050 0.034 0.000 0.862 362 N CB -0.212 38.288 38.487 0.023 0.000 0.986 362 N HN 0.113 nan 8.380 nan 0.000 0.429 363 V N -0.607 119.275 119.914 -0.053 0.000 2.690 363 V HA -0.010 4.108 4.120 -0.004 0.000 0.240 363 V C 2.154 178.163 176.094 -0.143 0.000 1.078 363 V CA 1.019 63.259 62.300 -0.100 0.000 1.102 363 V CB -0.077 31.655 31.823 -0.153 0.000 0.800 363 V HN 0.356 nan 8.190 nan 0.000 0.479 364 V N -1.044 118.729 119.914 -0.235 0.000 2.970 364 V HA 0.099 4.217 4.120 -0.004 0.000 0.260 364 V C 1.052 177.196 176.094 0.082 0.000 1.100 364 V CA 0.819 62.995 62.300 -0.207 0.000 1.122 364 V CB -0.728 30.744 31.823 -0.585 0.000 0.721 364 V HN 0.401 nan 8.190 nan 0.000 0.483 365 R N 0.584 121.109 120.500 0.041 0.000 2.589 365 R HA 0.488 4.826 4.340 -0.004 0.000 0.293 365 R C -0.053 176.287 176.300 0.068 0.000 0.963 365 R CA -0.057 56.069 56.100 0.043 0.000 0.905 365 R CB 1.189 31.344 30.300 -0.242 0.000 1.144 365 R HN 0.315 nan 8.270 nan 0.000 0.459 366 N N 1.211 119.989 118.700 0.130 0.000 2.203 366 N HA 0.017 4.755 4.740 -0.004 0.000 0.207 366 N C -0.753 174.838 175.510 0.134 0.000 1.130 366 N CA -0.091 53.026 53.050 0.113 0.000 0.861 366 N CB 0.368 38.913 38.487 0.098 0.000 1.005 366 N HN 0.568 nan 8.380 nan 0.000 0.507 367 N N -0.817 118.013 118.700 0.216 0.000 2.591 367 N HA 0.139 4.877 4.740 -0.004 0.000 0.263 367 N C -1.179 174.519 175.510 0.313 0.000 1.308 367 N CA -0.546 52.630 53.050 0.210 0.000 0.837 367 N CB 1.928 40.507 38.487 0.152 0.000 1.548 367 N HN -0.262 nan 8.380 nan 0.000 0.493 368 V N 0.000 120.043 119.914 0.215 0.000 2.409 368 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 368 V CA 0.000 62.447 62.300 0.244 0.000 1.235 368 V CB 0.000 31.900 31.823 0.129 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556