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 3ivy_1_A DATA FIRST_RESID 20 DATA SEQUENCE PNLPPGFDFT DPAIYAERLP VAEFAELRSA APIWWNGQDP GKGGGFHDGG DATA SEQUENCE FWAITKLNDV KEISRHSDVF SSYENGVIPR FKNDIAREDI EVQRFVMLNM DATA SEQUENCE DAPHHTRLRK IISRGFTPRA VGRLHDELQE RAQKIAAEAA AAGSGDFVEQ DATA SEQUENCE VSCELPLQAI AGLLGVPQED RGKLFHWSNE MTGNEDPEYA HIDPKASSAE DATA SEQUENCE LIGYAMKMAE EKXXXXXXXI VTQLIQADXX GEKLSDDEFG FFVVMLAVAG DATA SEQUENCE NETTRNSITQ GMMAFAEHPD QWELYKKVRP ETAADEIVRW ATPVTAFQRT DATA SEQUENCE ALRDYELSGV QIKKGQRVVM FYRSANFDEE VFQDPFTFNI LRNPNPHVGF DATA SEQUENCE GGTGAHYCIG ANLARMTINL IFNAVADHMP DLKPISAPER LRSGWLNGIK DATA SEQUENCE HWQVDYTG 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.205 177.300 -0.158 0.000 1.155 20 P CA 0.000 63.005 63.100 -0.159 0.000 0.800 20 P CB 0.000 31.474 31.700 -0.377 0.000 0.726 21 N N 1.228 119.830 118.700 -0.164 0.000 2.605 21 N HA 0.355 5.089 4.740 -0.011 0.000 0.258 21 N C -0.801 174.563 175.510 -0.242 0.000 1.156 21 N CA 0.190 53.146 53.050 -0.157 0.000 1.008 21 N CB -0.553 37.852 38.487 -0.136 0.000 1.354 21 N HN 0.342 nan 8.380 nan 0.000 0.509 22 L N 2.546 123.617 121.223 -0.253 0.000 2.371 22 L HA 0.604 4.937 4.340 -0.011 0.000 0.262 22 L C -1.977 174.774 176.870 -0.198 0.000 1.006 22 L CA -2.145 52.472 54.840 -0.372 0.000 0.818 22 L CB 1.989 43.746 42.059 -0.504 0.000 1.354 22 L HN 0.274 nan 8.230 nan 0.000 0.415 23 P HA 0.111 nan 4.420 nan 0.000 0.267 23 P C -2.502 174.831 177.300 0.056 0.000 1.200 23 P CA -0.795 62.281 63.100 -0.039 0.000 0.772 23 P CB -0.345 31.362 31.700 0.012 0.000 0.855 24 P HA -0.014 nan 4.420 nan 0.000 0.263 24 P C 0.824 178.179 177.300 0.093 0.000 1.195 24 P CA 0.886 64.035 63.100 0.082 0.000 0.762 24 P CB 0.225 31.954 31.700 0.048 0.000 0.799 25 G N 2.655 111.525 108.800 0.116 0.000 2.179 25 G HA2 -0.300 3.654 3.960 -0.011 0.000 0.260 25 G HA3 -0.300 3.654 3.960 -0.011 0.000 0.260 25 G C -0.006 174.943 174.900 0.082 0.000 0.977 25 G CA -0.210 44.936 45.100 0.076 0.000 0.641 25 G HN 0.550 nan 8.290 nan 0.000 0.533 26 F N 2.053 121.992 119.950 -0.018 0.000 2.602 26 F HA 0.458 4.976 4.527 -0.014 0.000 0.367 26 F C 0.340 176.099 175.800 -0.068 0.000 1.126 26 F CA 0.600 58.530 58.000 -0.118 0.000 1.321 26 F CB 0.768 39.627 39.000 -0.235 0.000 1.094 26 F HN 0.109 nan 8.300 nan 0.000 0.594 27 D N 5.174 125.140 120.400 -0.724 0.000 2.788 27 D HA 0.140 4.774 4.640 -0.011 0.000 0.247 27 D C -0.039 176.021 176.300 -0.399 0.000 1.236 27 D CA -0.465 53.377 54.000 -0.264 0.000 0.898 27 D CB 0.617 41.354 40.800 -0.106 0.000 1.401 27 D HN 0.392 nan 8.370 nan 0.000 0.549 28 F N 1.347 121.354 119.950 0.094 0.000 2.699 28 F HA -0.020 4.503 4.527 -0.007 0.000 0.298 28 F C 2.331 178.350 175.800 0.365 0.000 1.154 28 F CA 1.151 59.197 58.000 0.077 0.000 1.457 28 F CB 0.218 39.153 39.000 -0.110 0.000 1.106 28 F HN 0.421 nan 8.300 nan 0.000 0.585 29 T N -4.360 110.511 114.554 0.529 0.000 3.092 29 T HA 0.050 4.394 4.350 -0.011 0.000 0.258 29 T C 0.338 175.211 174.700 0.289 0.000 1.031 29 T CA -0.374 61.983 62.100 0.428 0.000 0.925 29 T CB -0.363 68.660 68.868 0.258 0.000 1.036 29 T HN -0.053 nan 8.240 nan 0.000 0.544 30 D N 3.081 123.569 120.400 0.146 0.000 2.382 30 D HA 0.160 4.794 4.640 -0.011 0.000 0.259 30 D C -1.603 174.778 176.300 0.136 0.000 1.224 30 D CA -2.229 51.791 54.000 0.034 0.000 0.894 30 D CB 1.625 42.304 40.800 -0.202 0.000 1.127 30 D HN 0.061 nan 8.370 nan 0.000 0.487 31 P HA -0.045 nan 4.420 nan 0.000 0.222 31 P C 0.867 178.216 177.300 0.081 0.000 1.147 31 P CA 0.953 64.147 63.100 0.156 0.000 0.790 31 P CB 0.164 31.920 31.700 0.092 0.000 0.780 32 A N -0.701 122.122 122.820 0.003 0.000 2.019 32 A HA -0.155 4.159 4.320 -0.011 0.000 0.219 32 A C 2.105 179.630 177.584 -0.099 0.000 1.164 32 A CA 1.223 53.233 52.037 -0.045 0.000 0.644 32 A CB -1.448 17.512 19.000 -0.067 0.000 0.805 32 A HN 0.147 nan 8.150 nan 0.000 0.449 33 I N -2.227 118.234 120.570 -0.182 0.000 2.233 33 I HA -0.212 3.951 4.170 -0.011 0.000 0.243 33 I C 2.172 178.098 176.117 -0.319 0.000 1.093 33 I CA 1.209 62.311 61.300 -0.330 0.000 1.380 33 I CB -0.412 37.223 38.000 -0.607 0.000 1.067 33 I HN 0.368 nan 8.210 nan 0.000 0.413 34 Y N 0.819 121.076 120.300 -0.072 0.000 2.421 34 Y HA -0.095 4.450 4.550 -0.009 0.000 0.292 34 Y C 2.584 178.446 175.900 -0.063 0.000 1.136 34 Y CA 0.860 58.923 58.100 -0.060 0.000 1.255 34 Y CB -0.719 37.711 38.460 -0.050 0.000 0.991 34 Y HN 0.113 nan 8.280 nan 0.000 0.552 35 A N -0.104 122.749 122.820 0.055 0.000 2.024 35 A HA -0.238 4.075 4.320 -0.011 0.000 0.220 35 A C 2.042 179.618 177.584 -0.014 0.000 1.164 35 A CA 2.224 54.271 52.037 0.016 0.000 0.643 35 A CB -0.357 18.646 19.000 0.005 0.000 0.806 35 A HN 0.425 nan 8.150 nan 0.000 0.451 36 E N -0.774 119.397 120.200 -0.048 0.000 2.330 36 E HA 0.112 4.456 4.350 -0.011 0.000 0.200 36 E C 0.644 177.195 176.600 -0.081 0.000 0.922 36 E CA 0.588 56.950 56.400 -0.064 0.000 0.935 36 E CB 0.254 29.905 29.700 -0.081 0.000 0.917 36 E HN 0.704 nan 8.360 nan 0.000 0.491 37 R N -1.148 119.285 120.500 -0.112 0.000 2.741 37 R HA 0.344 4.678 4.340 -0.011 0.000 0.276 37 R C -1.394 174.809 176.300 -0.163 0.000 1.028 37 R CA -0.838 55.186 56.100 -0.126 0.000 0.865 37 R CB 0.097 30.312 30.300 -0.141 0.000 1.268 37 R HN -0.034 nan 8.270 nan 0.000 0.475 38 L N 1.639 122.790 121.223 -0.119 0.000 2.326 38 L HA 0.457 4.790 4.340 -0.011 0.000 0.278 38 L C -1.808 174.971 176.870 -0.150 0.000 1.092 38 L CA -2.004 52.787 54.840 -0.081 0.000 0.810 38 L CB 1.546 43.595 42.059 -0.016 0.000 1.153 38 L HN 0.523 nan 8.230 nan 0.000 0.439 39 P HA 0.091 nan 4.420 nan 0.000 0.219 39 P C 0.819 178.015 177.300 -0.174 0.000 1.832 39 P CA -0.190 62.745 63.100 -0.275 0.000 1.014 39 P CB 0.626 32.070 31.700 -0.426 0.000 1.939 40 V N 1.842 121.719 119.914 -0.061 0.000 2.295 40 V HA -0.250 3.864 4.120 -0.011 0.000 0.246 40 V C 2.653 178.741 176.094 -0.009 0.000 1.049 40 V CA 2.605 64.924 62.300 0.032 0.000 1.024 40 V CB -1.256 30.519 31.823 -0.081 0.000 0.648 40 V HN 0.313 nan 8.190 nan 0.000 0.447 41 A N -0.098 122.649 122.820 -0.121 0.000 1.933 41 A HA -0.219 4.095 4.320 -0.011 0.000 0.218 41 A C 2.101 179.597 177.584 -0.146 0.000 1.175 41 A CA 1.894 53.844 52.037 -0.144 0.000 0.628 41 A CB -0.444 18.448 19.000 -0.180 0.000 0.814 41 A HN 0.574 nan 8.150 nan 0.000 0.444 42 E N -0.838 119.227 120.200 -0.225 0.000 2.150 42 E HA -0.064 4.280 4.350 -0.011 0.000 0.193 42 E C 1.471 178.068 176.600 -0.005 0.000 0.985 42 E CA 0.994 57.230 56.400 -0.274 0.000 0.814 42 E CB -0.330 28.978 29.700 -0.653 0.000 0.752 42 E HN 0.649 nan 8.360 nan 0.000 0.466 43 F N 0.709 120.722 119.950 0.104 0.000 2.146 43 F HA -0.038 4.485 4.527 -0.008 0.000 0.298 43 F C 2.318 178.091 175.800 -0.045 0.000 1.096 43 F CA 0.962 58.938 58.000 -0.040 0.000 1.275 43 F CB -0.943 38.037 39.000 -0.035 0.000 1.008 43 F HN 0.025 nan 8.300 nan 0.000 0.480 44 A N -0.290 122.640 122.820 0.183 0.000 1.978 44 A HA -0.253 4.061 4.320 -0.011 0.000 0.220 44 A C 2.102 179.708 177.584 0.036 0.000 1.170 44 A CA 2.004 54.113 52.037 0.120 0.000 0.636 44 A CB -0.750 18.293 19.000 0.072 0.000 0.810 44 A HN 0.353 nan 8.150 nan 0.000 0.448 45 E N 0.268 120.451 120.200 -0.028 0.000 2.072 45 E HA -0.095 4.248 4.350 -0.011 0.000 0.191 45 E C 1.832 178.379 176.600 -0.089 0.000 0.985 45 E CA 1.134 57.485 56.400 -0.082 0.000 0.801 45 E CB -0.404 29.201 29.700 -0.159 0.000 0.750 45 E HN 0.584 nan 8.360 nan 0.000 0.452 46 L N 0.100 121.262 121.223 -0.102 0.000 2.017 46 L HA -0.128 4.206 4.340 -0.011 0.000 0.208 46 L C 2.735 179.597 176.870 -0.013 0.000 1.073 46 L CA 1.528 56.300 54.840 -0.113 0.000 0.745 46 L CB -0.439 41.523 42.059 -0.163 0.000 0.894 46 L HN 0.143 nan 8.230 nan 0.000 0.432 47 R N -0.770 119.748 120.500 0.030 0.000 2.127 47 R HA -0.166 4.167 4.340 -0.011 0.000 0.238 47 R C 2.574 178.903 176.300 0.048 0.000 1.134 47 R CA 1.607 57.742 56.100 0.058 0.000 0.975 47 R CB -0.335 30.019 30.300 0.090 0.000 0.865 47 R HN 0.275 nan 8.270 nan 0.000 0.447 48 S N -0.245 115.474 115.700 0.032 0.000 2.362 48 S HA -0.001 4.463 4.470 -0.011 0.000 0.221 48 S C 1.804 176.414 174.600 0.017 0.000 1.032 48 S CA 1.047 59.262 58.200 0.025 0.000 0.973 48 S CB 0.139 63.346 63.200 0.011 0.000 0.849 48 S HN 0.412 nan 8.310 nan 0.000 0.465 49 A N -0.399 122.420 122.820 -0.002 0.000 2.140 49 A HA 0.788 5.102 4.320 -0.011 0.000 0.209 49 A C 0.924 178.526 177.584 0.031 0.000 1.181 49 A CA 0.601 52.638 52.037 -0.001 0.000 0.824 49 A CB 0.209 19.186 19.000 -0.039 0.000 0.879 49 A HN 0.988 nan 8.150 nan 0.000 0.480 50 A N -0.230 122.612 122.820 0.037 0.000 3.200 50 A HA 0.530 4.844 4.320 -0.011 0.000 0.274 50 A C -2.187 175.488 177.584 0.152 0.000 1.220 50 A CA -0.335 51.778 52.037 0.127 0.000 0.904 50 A CB 0.243 19.342 19.000 0.165 0.000 1.415 50 A HN 0.057 nan 8.150 nan 0.000 0.630 51 P HA -0.007 nan 4.420 nan 0.000 0.222 51 P C 0.323 177.731 177.300 0.179 0.000 1.147 51 P CA 1.012 64.184 63.100 0.120 0.000 0.790 51 P CB 0.284 32.037 31.700 0.088 0.000 0.780 52 I N -0.754 119.955 120.570 0.233 0.000 2.382 52 I HA 0.369 4.533 4.170 -0.011 0.000 0.286 52 I C -0.933 175.515 176.117 0.551 0.000 1.002 52 I CA -0.798 60.695 61.300 0.321 0.000 1.135 52 I CB 1.377 39.472 38.000 0.158 0.000 1.288 52 I HN -0.103 nan 8.210 nan 0.000 0.448 53 W N 8.583 130.142 121.300 0.432 0.000 2.957 53 W HA 0.347 5.000 4.660 -0.012 0.000 0.336 53 W C -1.309 175.441 176.519 0.384 0.000 1.087 53 W CA -1.037 56.551 57.345 0.404 0.000 1.235 53 W CB 1.398 30.987 29.460 0.214 0.000 1.399 53 W HN 0.445 nan 8.180 nan 0.000 0.480 54 W N 8.387 129.350 121.300 -0.561 0.000 2.419 54 W HA 0.173 4.827 4.660 -0.011 0.000 0.312 54 W C -0.445 175.180 176.519 -1.489 0.000 1.323 54 W CA -0.104 56.586 57.345 -1.091 0.000 1.293 54 W CB 0.867 29.595 29.460 -1.220 0.000 1.324 54 W HN 0.360 nan 8.180 nan 0.000 0.512 55 N N 4.899 122.539 118.700 -1.768 0.000 2.558 55 N HA 0.202 4.936 4.740 -0.011 0.000 0.233 55 N C 0.115 174.683 175.510 -1.570 0.000 1.038 55 N CA -0.053 52.055 53.050 -1.571 0.000 0.934 55 N CB 0.650 38.380 38.487 -1.262 0.000 1.175 55 N HN 0.507 nan 8.380 nan 0.000 0.512 56 G N 1.848 110.026 108.800 -1.037 0.000 2.491 56 G HA2 0.242 4.195 3.960 -0.011 0.000 0.242 56 G HA3 0.242 4.195 3.960 -0.011 0.000 0.242 56 G C -0.508 174.185 174.900 -0.345 0.000 1.266 56 G CA -0.192 44.586 45.100 -0.536 0.000 0.844 56 G HN 0.607 nan 8.290 nan 0.000 0.571 57 Q N 0.832 120.512 119.800 -0.200 0.000 2.323 57 Q HA 0.231 4.565 4.340 -0.011 0.000 0.271 57 Q C -1.210 174.784 176.000 -0.009 0.000 1.048 57 Q CA -0.904 54.850 55.803 -0.081 0.000 0.792 57 Q CB 2.487 31.203 28.738 -0.037 0.000 1.280 57 Q HN 0.503 nan 8.270 nan 0.000 0.441 58 D N 2.504 122.908 120.400 0.006 0.000 2.344 58 D HA 0.218 4.852 4.640 -0.011 0.000 0.244 58 D C -2.246 174.085 176.300 0.053 0.000 1.134 58 D CA -1.556 52.461 54.000 0.030 0.000 0.930 58 D CB 0.396 41.209 40.800 0.023 0.000 1.175 58 D HN 0.152 nan 8.370 nan 0.000 0.437 59 P HA 0.107 nan 4.420 nan 0.000 0.264 59 P C 0.800 178.158 177.300 0.097 0.000 1.183 59 P CA 0.630 63.790 63.100 0.100 0.000 0.763 59 P CB 0.471 32.217 31.700 0.078 0.000 0.807 60 G N 2.564 111.450 108.800 0.144 0.000 2.184 60 G HA2 -0.315 3.639 3.960 -0.011 0.000 0.264 60 G HA3 -0.315 3.639 3.960 -0.011 0.000 0.264 60 G C 0.523 175.469 174.900 0.077 0.000 0.975 60 G CA 0.212 45.383 45.100 0.119 0.000 0.642 60 G HN 0.587 nan 8.290 nan 0.000 0.536 61 K N -0.103 120.332 120.400 0.060 0.000 2.646 61 K HA 0.394 4.708 4.320 -0.011 0.000 0.206 61 K C 1.517 178.146 176.600 0.048 0.000 1.069 61 K CA 0.293 56.606 56.287 0.043 0.000 1.067 61 K CB 1.011 33.528 32.500 0.029 0.000 0.807 61 K HN 0.254 nan 8.250 nan 0.000 0.482 62 G N 0.293 109.113 108.800 0.033 0.000 3.434 62 G HA2 0.205 4.159 3.960 -0.011 0.000 0.258 62 G HA3 0.205 4.159 3.960 -0.011 0.000 0.258 62 G C 0.810 175.775 174.900 0.107 0.000 1.128 62 G CA 0.039 45.179 45.100 0.066 0.000 0.792 62 G HN 0.321 nan 8.290 nan 0.000 0.539 63 G N -0.452 108.393 108.800 0.075 0.000 2.305 63 G HA2 0.191 4.145 3.960 -0.011 0.000 0.287 63 G HA3 0.191 4.145 3.960 -0.011 0.000 0.287 63 G C 1.210 176.135 174.900 0.043 0.000 1.036 63 G CA 1.037 46.204 45.100 0.113 0.000 0.887 63 G HN 1.838 nan 8.290 nan 0.000 0.505 64 G N -2.737 105.952 108.800 -0.185 0.000 2.195 64 G HA2 -0.093 3.861 3.960 -0.011 0.000 0.224 64 G HA3 -0.093 3.861 3.960 -0.011 0.000 0.224 64 G C 0.193 174.553 174.900 -0.901 0.000 0.990 64 G CA 0.330 45.166 45.100 -0.440 0.000 0.639 64 G HN 1.180 nan 8.290 nan 0.000 0.514 65 F N 0.607 120.353 119.950 -0.340 0.000 2.492 65 F HA 0.732 5.252 4.527 -0.011 0.000 0.327 65 F C 0.879 176.343 175.800 -0.560 0.000 1.079 65 F CA -0.875 56.941 58.000 -0.308 0.000 0.967 65 F CB 1.537 40.490 39.000 -0.079 0.000 1.169 65 F HN 0.025 nan 8.300 nan 0.000 0.472 66 H N 0.957 120.157 119.070 0.216 0.000 2.549 66 H HA 0.145 4.695 4.556 -0.011 0.000 0.253 66 H C -0.082 175.329 175.328 0.138 0.000 1.170 66 H CA -0.001 56.125 56.048 0.131 0.000 0.943 66 H CB 0.169 29.971 29.762 0.068 0.000 1.849 66 H HN 0.601 nan 8.280 nan 0.000 0.603 67 D N -0.894 119.637 120.400 0.218 0.000 2.398 67 D HA 0.116 4.750 4.640 -0.011 0.000 0.210 67 D C 1.691 178.114 176.300 0.205 0.000 1.094 67 D CA 0.483 54.606 54.000 0.205 0.000 0.839 67 D CB 0.609 41.536 40.800 0.211 0.000 0.963 67 D HN 0.373 nan 8.370 nan 0.000 0.506 68 G N -0.933 107.971 108.800 0.173 0.000 2.194 68 G HA2 0.091 4.045 3.960 -0.011 0.000 0.236 68 G HA3 0.091 4.045 3.960 -0.011 0.000 0.236 68 G C 0.725 175.685 174.900 0.100 0.000 0.987 68 G CA 0.031 45.232 45.100 0.169 0.000 0.635 68 G HN 1.270 nan 8.290 nan 0.000 0.520 69 G N -1.169 107.607 108.800 -0.040 0.000 2.320 69 G HA2 0.657 4.610 3.960 -0.011 0.000 0.274 69 G HA3 0.657 4.610 3.960 -0.011 0.000 0.274 69 G C -0.689 173.700 174.900 -0.852 0.000 1.324 69 G CA 0.062 44.798 45.100 -0.608 0.000 0.957 69 G HN 1.856 nan 8.290 nan 0.000 0.481 70 F N -3.336 115.735 119.950 -1.466 0.000 2.713 70 F HA 0.760 5.280 4.527 -0.011 0.000 0.311 70 F C -1.584 173.682 175.800 -0.890 0.000 1.141 70 F CA -2.289 55.169 58.000 -0.902 0.000 0.939 70 F CB 0.739 39.516 39.000 -0.372 0.000 1.325 70 F HN 0.569 nan 8.300 nan 0.000 0.453 71 W N 2.163 123.535 121.300 0.119 0.000 2.335 71 W HA 0.689 5.343 4.660 -0.010 0.000 0.306 71 W C -0.010 176.749 176.519 0.399 0.000 1.216 71 W CA -0.505 56.981 57.345 0.235 0.000 1.237 71 W CB 1.424 31.066 29.460 0.302 0.000 1.243 71 W HN 0.815 nan 8.180 nan 0.000 0.493 72 A N 5.526 128.733 122.820 0.645 0.000 2.362 72 A HA 0.507 4.821 4.320 -0.011 0.000 0.276 72 A C -0.536 177.367 177.584 0.530 0.000 1.153 72 A CA -0.425 52.078 52.037 0.777 0.000 0.813 72 A CB 0.031 19.429 19.000 0.663 0.000 1.081 72 A HN 0.490 nan 8.150 nan 0.000 0.507 73 I N 3.814 124.644 120.570 0.434 0.000 2.339 73 I HA 0.278 4.442 4.170 -0.011 0.000 0.290 73 I C 1.237 177.481 176.117 0.211 0.000 0.994 73 I CA 0.044 61.477 61.300 0.222 0.000 1.191 73 I CB 0.822 38.850 38.000 0.046 0.000 1.343 73 I HN 0.802 nan 8.210 nan 0.000 0.458 74 T N 1.849 116.488 114.554 0.141 0.000 2.975 74 T HA 0.264 4.607 4.350 -0.011 0.000 0.257 74 T C 0.700 175.431 174.700 0.052 0.000 1.003 74 T CA -0.113 62.032 62.100 0.074 0.000 0.932 74 T CB 0.550 69.451 68.868 0.056 0.000 1.087 74 T HN 0.253 nan 8.240 nan 0.000 0.512 75 K N 1.737 122.174 120.400 0.063 0.000 2.123 75 K HA 0.346 4.660 4.320 -0.011 0.000 0.259 75 K C 1.096 177.733 176.600 0.062 0.000 0.960 75 K CA -0.490 55.835 56.287 0.064 0.000 0.872 75 K CB 1.171 33.705 32.500 0.057 0.000 1.079 75 K HN -0.530 nan 8.250 nan 0.000 0.440 76 L N 4.861 126.131 121.223 0.078 0.000 2.046 76 L HA -0.052 4.282 4.340 -0.011 0.000 0.208 76 L C 0.737 177.639 176.870 0.053 0.000 1.077 76 L CA 1.118 56.010 54.840 0.087 0.000 0.747 76 L CB 0.190 42.309 42.059 0.100 0.000 0.896 76 L HN 0.329 nan 8.230 nan 0.000 0.432 77 N N 0.224 118.943 118.700 0.032 0.000 2.244 77 N HA -0.107 4.626 4.740 -0.011 0.000 0.183 77 N C 1.532 177.059 175.510 0.029 0.000 1.016 77 N CA 0.647 53.713 53.050 0.026 0.000 0.866 77 N CB -0.446 38.052 38.487 0.017 0.000 0.980 77 N HN 0.307 nan 8.380 nan 0.000 0.430 78 D N 0.260 120.673 120.400 0.022 0.000 2.123 78 D HA -0.029 4.605 4.640 -0.011 0.000 0.200 78 D C 2.111 178.388 176.300 -0.038 0.000 0.976 78 D CA 0.559 54.556 54.000 -0.005 0.000 0.831 78 D CB 0.082 40.880 40.800 -0.003 0.000 0.974 78 D HN 0.114 nan 8.370 nan 0.000 0.469 79 V N 1.254 121.163 119.914 -0.008 0.000 2.332 79 V HA -0.183 3.931 4.120 -0.011 0.000 0.248 79 V C 2.175 178.288 176.094 0.032 0.000 1.055 79 V CA 1.112 63.409 62.300 -0.006 0.000 1.038 79 V CB -0.189 31.673 31.823 0.064 0.000 0.651 79 V HN -0.112 nan 8.190 nan 0.000 0.450 80 K N -0.530 119.904 120.400 0.057 0.000 2.097 80 K HA -0.163 4.151 4.320 -0.011 0.000 0.206 80 K C 2.647 179.290 176.600 0.072 0.000 1.049 80 K CA 0.785 57.114 56.287 0.069 0.000 0.933 80 K CB 0.038 32.573 32.500 0.058 0.000 0.717 80 K HN 0.414 nan 8.250 nan 0.000 0.442 81 E N 0.724 120.962 120.200 0.063 0.000 2.051 81 E HA -0.193 4.150 4.350 -0.011 0.000 0.192 81 E C 2.367 179.027 176.600 0.100 0.000 0.991 81 E CA 1.103 57.584 56.400 0.135 0.000 0.799 81 E CB 0.131 29.887 29.700 0.093 0.000 0.748 81 E HN 0.264 nan 8.360 nan 0.000 0.449 82 I N 0.941 121.423 120.570 -0.148 0.000 2.226 82 I HA -0.224 3.939 4.170 -0.011 0.000 0.245 82 I C 2.243 178.316 176.117 -0.074 0.000 1.100 82 I CA 0.063 61.123 61.300 -0.400 0.000 1.374 82 I CB 0.031 37.614 38.000 -0.695 0.000 1.057 82 I HN -0.083 nan 8.210 nan 0.000 0.413 83 S N 0.886 116.587 115.700 0.001 0.000 2.382 83 S HA -0.192 4.271 4.470 -0.011 0.000 0.228 83 S C 1.504 176.166 174.600 0.103 0.000 1.027 83 S CA 1.084 59.332 58.200 0.081 0.000 0.991 83 S CB -0.012 63.263 63.200 0.125 0.000 0.823 83 S HN 0.162 nan 8.310 nan 0.000 0.469 84 R N -0.586 119.971 120.500 0.095 0.000 2.115 84 R HA -0.098 4.248 4.340 0.011 0.000 0.226 84 R C 1.739 178.004 176.300 -0.059 0.000 1.100 84 R CA 0.826 56.939 56.100 0.021 0.000 0.980 84 R CB 0.304 30.605 30.300 0.001 0.000 0.875 84 R HN -0.149 8.187 8.270 0.110 0.000 0.445 85 H N 0.610 119.742 119.070 0.103 0.000 2.768 85 H HA 0.121 4.671 4.556 -0.011 0.000 0.228 85 H C 1.022 176.436 175.328 0.143 0.000 1.812 85 H CA 0.076 56.200 56.048 0.127 0.000 1.273 85 H CB 0.011 29.857 29.762 0.140 0.000 1.631 85 H HN 0.178 nan 8.280 nan 0.000 0.526 86 S N -0.050 115.731 115.700 0.134 0.000 2.515 86 S HA -0.146 4.318 4.470 -0.011 0.000 0.231 86 S C 1.540 176.179 174.600 0.066 0.000 0.987 86 S CA 0.609 58.882 58.200 0.122 0.000 0.936 86 S CB 0.080 63.339 63.200 0.097 0.000 0.766 86 S HN 0.532 nan 8.310 nan 0.000 0.528 87 D N 1.708 122.135 120.400 0.045 0.000 2.264 87 D HA -0.061 4.573 4.640 -0.011 0.000 0.208 87 D C 1.658 177.941 176.300 -0.028 0.000 0.966 87 D CA 0.659 54.670 54.000 0.017 0.000 0.864 87 D CB -0.381 40.436 40.800 0.028 0.000 0.933 87 D HN 0.465 nan 8.370 nan 0.000 0.499 88 V N -0.920 118.945 119.914 -0.081 0.000 2.788 88 V HA 0.119 4.233 4.120 -0.011 0.000 0.241 88 V C 0.268 176.057 176.094 -0.508 0.000 1.083 88 V CA 0.296 62.387 62.300 -0.350 0.000 1.103 88 V CB -0.156 31.282 31.823 -0.642 0.000 0.800 88 V HN -0.061 nan 8.190 nan 0.000 0.476 89 F N 1.177 121.089 119.950 -0.063 0.000 2.308 89 F HA 0.527 5.048 4.527 -0.011 0.000 0.370 89 F C 0.583 176.360 175.800 -0.040 0.000 1.100 89 F CA -0.329 57.630 58.000 -0.069 0.000 1.108 89 F CB 1.283 40.218 39.000 -0.107 0.000 1.293 89 F HN -0.113 nan 8.300 nan 0.000 0.478 90 S N 1.534 117.289 115.700 0.091 0.000 2.565 90 S HA 0.267 4.731 4.470 -0.011 0.000 0.274 90 S C 1.008 175.620 174.600 0.021 0.000 1.309 90 S CA -0.432 57.804 58.200 0.061 0.000 1.043 90 S CB 1.063 64.302 63.200 0.065 0.000 0.939 90 S HN 0.603 nan 8.310 nan 0.000 0.504 91 S N 3.041 118.733 115.700 -0.014 0.000 2.470 91 S HA 0.046 4.510 4.470 -0.011 0.000 0.222 91 S C 1.201 175.772 174.600 -0.047 0.000 1.024 91 S CA 0.109 58.229 58.200 -0.133 0.000 0.931 91 S CB -0.415 62.579 63.200 -0.343 0.000 0.791 91 S HN 0.843 nan 8.310 nan 0.000 0.513 92 Y N 2.819 123.069 120.300 -0.084 0.000 2.220 92 Y HA -0.056 4.488 4.550 -0.010 0.000 0.291 92 Y C 2.214 178.084 175.900 -0.051 0.000 1.129 92 Y CA 1.375 59.434 58.100 -0.067 0.000 1.161 92 Y CB -0.084 38.355 38.460 -0.036 0.000 0.997 92 Y HN 0.072 nan 8.280 nan 0.000 0.522 93 E N 0.286 120.539 120.200 0.088 0.000 2.085 93 E HA -0.215 4.129 4.350 -0.011 0.000 0.194 93 E C 0.895 177.456 176.600 -0.066 0.000 0.994 93 E CA 1.467 57.883 56.400 0.027 0.000 0.801 93 E CB -0.245 29.505 29.700 0.083 0.000 0.743 93 E HN 0.545 nan 8.360 nan 0.000 0.453 94 N N -0.776 117.897 118.700 -0.045 0.000 2.194 94 N HA 0.157 4.891 4.740 -0.011 0.000 0.231 94 N C 0.321 175.852 175.510 0.036 0.000 1.247 94 N CA 0.709 53.784 53.050 0.041 0.000 0.884 94 N CB 1.832 40.329 38.487 0.016 0.000 1.146 94 N HN 0.125 nan 8.380 nan 0.000 0.516 95 G N 0.652 109.399 108.800 -0.090 0.000 2.855 95 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.352 95 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.352 95 G C 0.702 175.488 174.900 -0.189 0.000 1.415 95 G CA -0.001 45.029 45.100 -0.116 0.000 0.871 95 G HN 0.338 nan 8.290 nan 0.000 0.543 96 V N -2.194 117.534 119.914 -0.311 0.000 3.621 96 V HA 0.517 4.631 4.120 -0.011 0.000 0.263 96 V C 1.474 177.313 176.094 -0.426 0.000 1.272 96 V CA 0.770 62.800 62.300 -0.449 0.000 1.080 96 V CB -0.057 31.309 31.823 -0.761 0.000 0.816 96 V HN 0.709 nan 8.190 nan 0.000 0.451 97 I N 3.597 123.895 120.570 -0.452 0.000 2.471 97 I HA 0.249 4.413 4.170 -0.011 0.000 0.286 97 I C -1.341 174.451 176.117 -0.542 0.000 1.079 97 I CA -1.297 59.573 61.300 -0.717 0.000 1.398 97 I CB 1.826 39.205 38.000 -1.035 0.000 1.403 97 I HN 0.149 nan 8.210 nan 0.000 0.530 98 P HA 0.115 nan 4.420 nan 0.000 0.261 98 P C -0.094 177.114 177.300 -0.153 0.000 1.268 98 P CA 0.091 62.958 63.100 -0.388 0.000 0.833 98 P CB 0.437 31.851 31.700 -0.476 0.000 1.231 99 R N -0.257 120.072 120.500 -0.285 0.000 2.523 99 R HA 0.535 4.869 4.340 -0.011 0.000 0.278 99 R C -1.574 174.543 176.300 -0.304 0.000 1.150 99 R CA -0.270 55.785 56.100 -0.076 0.000 0.987 99 R CB 0.352 30.697 30.300 0.075 0.000 1.232 99 R HN -0.263 nan 8.270 nan 0.000 0.424 100 F N 1.414 121.425 119.950 0.101 0.000 2.631 100 F HA 0.558 5.078 4.527 -0.011 0.000 0.350 100 F C 0.546 176.372 175.800 0.044 0.000 1.080 100 F CA -0.905 57.129 58.000 0.058 0.000 1.026 100 F CB 0.977 39.944 39.000 -0.056 0.000 1.347 100 F HN 0.196 nan 8.300 nan 0.000 0.501 101 K N 1.007 121.567 120.400 0.267 0.000 2.527 101 K HA -0.038 4.276 4.320 -0.011 0.000 0.278 101 K C 0.695 177.360 176.600 0.108 0.000 0.981 101 K CA 0.027 56.402 56.287 0.146 0.000 1.009 101 K CB 0.236 32.803 32.500 0.113 0.000 0.895 101 K HN 0.448 nan 8.250 nan 0.000 0.493 102 N N 2.108 120.856 118.700 0.079 0.000 2.381 102 N HA -0.138 4.596 4.740 -0.011 0.000 0.182 102 N C 0.447 175.994 175.510 0.062 0.000 1.025 102 N CA 1.170 54.257 53.050 0.061 0.000 0.888 102 N CB -0.006 38.517 38.487 0.060 0.000 0.965 102 N HN 0.597 nan 8.380 nan 0.000 0.438 103 D N -0.167 120.265 120.400 0.052 0.000 2.358 103 D HA 0.034 4.668 4.640 -0.011 0.000 0.224 103 D C 0.709 177.016 176.300 0.012 0.000 1.123 103 D CA -0.370 53.656 54.000 0.042 0.000 0.833 103 D CB -0.414 40.404 40.800 0.031 0.000 0.946 103 D HN 0.202 nan 8.370 nan 0.000 0.505 104 I N 0.986 121.549 120.570 -0.012 0.000 2.752 104 I HA 0.179 4.343 4.170 -0.011 0.000 0.287 104 I C 0.311 176.367 176.117 -0.101 0.000 1.188 104 I CA -0.384 60.865 61.300 -0.085 0.000 1.427 104 I CB 0.769 38.657 38.000 -0.188 0.000 1.365 104 I HN 0.063 nan 8.210 nan 0.000 0.585 105 A N 6.336 129.088 122.820 -0.113 0.000 2.425 105 A HA 0.134 4.447 4.320 -0.011 0.000 0.249 105 A C 1.140 178.627 177.584 -0.160 0.000 1.084 105 A CA -0.385 51.587 52.037 -0.108 0.000 0.781 105 A CB 0.650 19.597 19.000 -0.088 0.000 1.019 105 A HN 0.925 nan 8.150 nan 0.000 0.490 106 R N 1.112 121.538 120.500 -0.124 0.000 2.105 106 R HA -0.168 4.165 4.340 -0.011 0.000 0.239 106 R C 1.269 177.475 176.300 -0.156 0.000 1.135 106 R CA 2.489 58.502 56.100 -0.145 0.000 0.967 106 R CB -0.485 29.769 30.300 -0.076 0.000 0.861 106 R HN 0.855 nan 8.270 nan 0.000 0.442 107 E N 0.320 120.450 120.200 -0.117 0.000 2.209 107 E HA -0.148 4.196 4.350 -0.011 0.000 0.196 107 E C 1.260 177.784 176.600 -0.127 0.000 0.993 107 E CA 1.496 57.838 56.400 -0.098 0.000 0.819 107 E CB -0.157 29.506 29.700 -0.062 0.000 0.745 107 E HN 0.445 nan 8.360 nan 0.000 0.477 108 D N -0.175 120.117 120.400 -0.180 0.000 2.289 108 D HA 0.022 4.656 4.640 -0.011 0.000 0.207 108 D C 1.760 177.860 176.300 -0.333 0.000 0.966 108 D CA 0.472 54.342 54.000 -0.216 0.000 0.868 108 D CB 0.044 40.709 40.800 -0.226 0.000 0.943 108 D HN 0.228 nan 8.370 nan 0.000 0.514 109 I N 0.884 121.196 120.570 -0.429 0.000 2.233 109 I HA -0.166 3.998 4.170 -0.011 0.000 0.243 109 I C 2.081 178.047 176.117 -0.253 0.000 1.093 109 I CA 0.936 61.953 61.300 -0.472 0.000 1.380 109 I CB -0.156 37.547 38.000 -0.496 0.000 1.067 109 I HN -0.072 nan 8.210 nan 0.000 0.413 110 E N 0.545 120.621 120.200 -0.208 0.000 2.153 110 E HA -0.159 4.185 4.350 -0.011 0.000 0.194 110 E C 2.276 178.782 176.600 -0.156 0.000 0.988 110 E CA 1.048 57.330 56.400 -0.196 0.000 0.811 110 E CB -0.017 29.590 29.700 -0.154 0.000 0.746 110 E HN 0.303 nan 8.360 nan 0.000 0.466 111 V N 1.739 121.612 119.914 -0.068 0.000 2.720 111 V HA -0.253 3.860 4.120 -0.011 0.000 0.256 111 V C 2.034 178.161 176.094 0.055 0.000 1.082 111 V CA 1.551 63.898 62.300 0.078 0.000 1.101 111 V CB -0.516 31.328 31.823 0.035 0.000 0.693 111 V HN 0.294 nan 8.190 nan 0.000 0.479 112 Q N -0.225 119.535 119.800 -0.066 0.000 2.508 112 Q HA -0.146 4.188 4.340 -0.011 0.000 0.214 112 Q C 2.080 178.010 176.000 -0.116 0.000 0.979 112 Q CA 0.674 56.439 55.803 -0.063 0.000 0.911 112 Q CB -0.266 28.440 28.738 -0.054 0.000 0.969 112 Q HN 0.600 nan 8.270 nan 0.000 0.504 113 R N -0.397 119.952 120.500 -0.253 0.000 2.357 113 R HA -0.059 4.275 4.340 -0.011 0.000 0.202 113 R C 0.638 176.699 176.300 -0.397 0.000 1.047 113 R CA 0.621 56.499 56.100 -0.369 0.000 1.034 113 R CB 0.076 30.018 30.300 -0.597 0.000 0.875 113 R HN 0.190 nan 8.270 nan 0.000 0.473 114 F N -0.306 119.561 119.950 -0.139 0.000 2.727 114 F HA 0.076 4.597 4.527 -0.011 0.000 0.302 114 F C 0.779 176.499 175.800 -0.133 0.000 1.097 114 F CA -0.484 57.382 58.000 -0.223 0.000 1.330 114 F CB 0.361 38.942 39.000 -0.699 0.000 1.084 114 F HN -0.219 nan 8.300 nan 0.000 0.578 115 V N -1.478 118.484 119.914 0.080 0.000 2.612 115 V HA 0.243 4.357 4.120 -0.011 0.000 0.301 115 V C 1.211 177.380 176.094 0.125 0.000 1.046 115 V CA -0.885 61.494 62.300 0.131 0.000 0.946 115 V CB 1.786 33.665 31.823 0.092 0.000 1.003 115 V HN 0.344 nan 8.190 nan 0.000 0.459 116 M N 2.485 122.186 119.600 0.167 0.000 2.279 116 M HA -0.085 4.388 4.480 -0.011 0.000 0.264 116 M C 1.610 178.070 176.300 0.266 0.000 1.062 116 M CA 2.014 57.432 55.300 0.197 0.000 1.099 116 M CB -0.179 32.528 32.600 0.178 0.000 1.394 116 M HN 0.847 nan 8.290 nan 0.000 0.426 117 L N 1.250 122.557 121.223 0.141 0.000 2.127 117 L HA -0.172 4.162 4.340 -0.011 0.000 0.211 117 L C 1.067 177.845 176.870 -0.154 0.000 1.089 117 L CA 1.782 56.624 54.840 0.003 0.000 0.757 117 L CB -0.557 41.435 42.059 -0.112 0.000 0.899 117 L HN 0.361 nan 8.230 nan 0.000 0.434 118 N N -0.458 118.201 118.700 -0.069 0.000 2.320 118 N HA 0.212 4.946 4.740 -0.011 0.000 0.237 118 N C -0.395 175.159 175.510 0.073 0.000 1.129 118 N CA 0.157 53.150 53.050 -0.097 0.000 0.854 118 N CB 0.226 38.636 38.487 -0.127 0.000 1.083 118 N HN 0.393 nan 8.380 nan 0.000 0.504 119 M N -0.297 119.408 119.600 0.175 0.000 2.664 119 M HA 0.325 4.799 4.480 -0.011 0.000 0.314 119 M C -0.710 175.731 176.300 0.234 0.000 1.200 119 M CA -0.692 54.773 55.300 0.275 0.000 0.916 119 M CB 1.690 34.443 32.600 0.255 0.000 1.717 119 M HN -0.192 nan 8.290 nan 0.000 0.470 120 D N 0.556 121.052 120.400 0.160 0.000 2.340 120 D HA 0.589 5.223 4.640 -0.011 0.000 0.243 120 D C -0.583 175.779 176.300 0.103 0.000 0.988 120 D CA -0.301 53.758 54.000 0.098 0.000 0.959 120 D CB 1.594 42.410 40.800 0.027 0.000 1.226 120 D HN 0.686 nan 8.370 nan 0.000 0.509 121 A N 1.457 124.325 122.820 0.080 0.000 2.520 121 A HA 0.267 4.580 4.320 -0.011 0.000 0.235 121 A C -1.333 176.272 177.584 0.035 0.000 1.065 121 A CA -0.482 51.602 52.037 0.078 0.000 0.764 121 A CB -0.016 19.015 19.000 0.052 0.000 1.002 121 A HN 0.452 nan 8.150 nan 0.000 0.502 122 P HA -0.066 nan 4.420 nan 0.000 0.240 122 P C 0.867 178.232 177.300 0.108 0.000 1.190 122 P CA 0.888 64.023 63.100 0.059 0.000 0.781 122 P CB 0.098 31.819 31.700 0.034 0.000 0.931 123 H N 0.543 119.617 119.070 0.006 0.000 2.319 123 H HA -0.184 4.365 4.556 -0.011 0.000 0.299 123 H C 2.198 177.560 175.328 0.057 0.000 1.092 123 H CA 1.858 57.919 56.048 0.023 0.000 1.302 123 H CB -1.030 28.734 29.762 0.003 0.000 1.373 123 H HN 0.185 nan 8.280 nan 0.000 0.497 124 H N -0.693 118.358 119.070 -0.032 0.000 2.387 124 H HA -0.094 4.456 4.556 -0.010 0.000 0.299 124 H C 1.415 176.684 175.328 -0.098 0.000 1.090 124 H CA 1.817 57.811 56.048 -0.090 0.000 1.332 124 H CB 0.097 29.824 29.762 -0.059 0.000 1.386 124 H HN 0.414 nan 8.280 nan 0.000 0.516 125 T N 1.025 115.528 114.554 -0.085 0.000 2.746 125 T HA -0.149 4.195 4.350 -0.011 0.000 0.267 125 T C 2.115 176.721 174.700 -0.156 0.000 1.039 125 T CA 1.432 63.453 62.100 -0.132 0.000 1.142 125 T CB -0.158 68.702 68.868 -0.013 0.000 0.866 125 T HN 0.400 nan 8.240 nan 0.000 0.444 126 R N 0.813 121.254 120.500 -0.100 0.000 2.066 126 R HA 0.011 4.344 4.340 -0.011 0.000 0.232 126 R C 2.391 178.616 176.300 -0.125 0.000 1.131 126 R CA 1.173 57.227 56.100 -0.076 0.000 0.955 126 R CB -0.493 29.802 30.300 -0.008 0.000 0.851 126 R HN 0.344 nan 8.270 nan 0.000 0.432 127 L N 0.355 121.466 121.223 -0.187 0.000 2.017 127 L HA -0.155 4.178 4.340 -0.011 0.000 0.208 127 L C 2.952 179.699 176.870 -0.204 0.000 1.073 127 L CA 1.652 56.384 54.840 -0.180 0.000 0.745 127 L CB -0.443 41.498 42.059 -0.197 0.000 0.894 127 L HN 0.270 nan 8.230 nan 0.000 0.432 128 R N 0.564 120.859 120.500 -0.342 0.000 2.091 128 R HA -0.230 4.104 4.340 -0.011 0.000 0.238 128 R C 2.385 178.589 176.300 -0.160 0.000 1.136 128 R CA 1.733 57.653 56.100 -0.301 0.000 0.959 128 R CB -0.150 29.843 30.300 -0.510 0.000 0.856 128 R HN 0.172 nan 8.270 nan 0.000 0.437 129 K N 0.324 120.637 120.400 -0.144 0.000 2.032 129 K HA -0.167 4.147 4.320 -0.011 0.000 0.209 129 K C 1.965 178.526 176.600 -0.064 0.000 1.048 129 K CA 1.959 58.198 56.287 -0.081 0.000 0.927 129 K CB -0.147 32.312 32.500 -0.068 0.000 0.712 129 K HN 0.236 nan 8.250 nan 0.000 0.441 130 I N 0.789 121.313 120.570 -0.078 0.000 2.202 130 I HA -0.258 3.906 4.170 -0.011 0.000 0.242 130 I C 2.212 178.275 176.117 -0.090 0.000 1.091 130 I CA 1.136 62.392 61.300 -0.074 0.000 1.368 130 I CB -0.136 37.820 38.000 -0.075 0.000 1.058 130 I HN 0.155 nan 8.210 nan 0.000 0.410 131 I N -0.106 120.392 120.570 -0.118 0.000 2.830 131 I HA -0.178 3.986 4.170 -0.011 0.000 0.263 131 I C 2.301 178.458 176.117 0.066 0.000 1.230 131 I CA 0.702 61.914 61.300 -0.146 0.000 1.480 131 I CB -0.163 37.730 38.000 -0.178 0.000 1.095 131 I HN 0.103 nan 8.210 nan 0.000 0.455 132 S N 0.584 116.312 115.700 0.047 0.000 2.474 132 S HA -0.096 4.368 4.470 -0.011 0.000 0.235 132 S C 1.877 176.550 174.600 0.122 0.000 0.997 132 S CA 0.765 59.036 58.200 0.118 0.000 0.949 132 S CB -0.231 62.996 63.200 0.046 0.000 0.766 132 S HN 0.411 nan 8.310 nan 0.000 0.517 133 R N 0.456 120.985 120.500 0.049 0.000 2.249 133 R HA -0.071 4.263 4.340 -0.011 0.000 0.230 133 R C 2.169 178.479 176.300 0.016 0.000 1.121 133 R CA 1.147 57.260 56.100 0.021 0.000 0.997 133 R CB -0.390 29.900 30.300 -0.017 0.000 0.867 133 R HN 0.396 nan 8.270 nan 0.000 0.465 134 G N -1.249 107.579 108.800 0.046 0.000 2.986 134 G HA2 -0.021 3.933 3.960 -0.011 0.000 0.213 134 G HA3 -0.021 3.933 3.960 -0.011 0.000 0.213 134 G C 0.579 175.256 174.900 -0.371 0.000 1.156 134 G CA -0.119 44.889 45.100 -0.154 0.000 0.763 134 G HN 0.199 nan 8.290 nan 0.000 0.547 135 F N 1.398 121.386 119.950 0.063 0.000 2.817 135 F HA 0.215 4.736 4.527 -0.011 0.000 0.319 135 F C 1.295 177.124 175.800 0.048 0.000 1.136 135 F CA -0.712 57.329 58.000 0.069 0.000 1.177 135 F CB 0.236 39.282 39.000 0.076 0.000 1.088 135 F HN -0.038 nan 8.300 nan 0.000 0.520 136 T N -2.139 112.496 114.554 0.136 0.000 2.855 136 T HA 0.016 4.359 4.350 -0.011 0.000 0.322 136 T C -1.623 173.130 174.700 0.090 0.000 1.088 136 T CA -0.963 61.195 62.100 0.097 0.000 1.104 136 T CB 0.864 69.764 68.868 0.053 0.000 0.996 136 T HN -0.111 nan 8.240 nan 0.000 0.549 137 P HA -0.121 nan 4.420 nan 0.000 0.216 137 P C 1.680 179.010 177.300 0.051 0.000 1.150 137 P CA 1.243 64.382 63.100 0.066 0.000 0.837 137 P CB -0.012 31.718 31.700 0.050 0.000 0.786 138 R N -0.178 120.345 120.500 0.038 0.000 2.066 138 R HA -0.016 4.317 4.340 -0.011 0.000 0.232 138 R C 2.174 178.489 176.300 0.026 0.000 1.131 138 R CA 1.746 57.863 56.100 0.029 0.000 0.955 138 R CB -1.764 28.548 30.300 0.020 0.000 0.851 138 R HN -0.003 nan 8.270 nan 0.000 0.432 139 A N 1.256 124.086 122.820 0.016 0.000 1.883 139 A HA -0.080 4.234 4.320 -0.011 0.000 0.217 139 A C 2.454 180.041 177.584 0.005 0.000 1.186 139 A CA 1.787 53.821 52.037 -0.006 0.000 0.624 139 A CB -0.719 18.251 19.000 -0.050 0.000 0.822 139 A HN 0.186 nan 8.150 nan 0.000 0.444 140 V N -0.220 119.711 119.914 0.027 0.000 2.358 140 V HA -0.137 3.977 4.120 -0.011 0.000 0.246 140 V C 2.773 178.914 176.094 0.078 0.000 1.047 140 V CA 1.874 64.208 62.300 0.056 0.000 1.035 140 V CB -1.323 30.562 31.823 0.104 0.000 0.658 140 V HN 0.620 nan 8.190 nan 0.000 0.452 141 G N -0.247 108.596 108.800 0.072 0.000 2.443 141 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.219 141 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.219 141 G C 1.817 176.772 174.900 0.092 0.000 1.131 141 G CA 1.025 46.174 45.100 0.082 0.000 0.775 141 G HN 0.542 nan 8.290 nan 0.000 0.547 142 R N 0.599 121.139 120.500 0.066 0.000 2.193 142 R HA 0.234 4.568 4.340 -0.011 0.000 0.229 142 R C 2.256 178.604 176.300 0.080 0.000 1.110 142 R CA 1.418 57.556 56.100 0.063 0.000 0.988 142 R CB -1.008 29.315 30.300 0.039 0.000 0.871 142 R HN 0.484 nan 8.270 nan 0.000 0.458 143 L N -0.369 120.906 121.223 0.086 0.000 2.558 143 L HA 0.035 4.368 4.340 -0.011 0.000 0.225 143 L C 2.527 179.456 176.870 0.099 0.000 1.128 143 L CA 0.341 55.228 54.840 0.078 0.000 0.868 143 L CB -0.368 41.730 42.059 0.064 0.000 1.006 143 L HN 0.551 nan 8.230 nan 0.000 0.454 144 H N 1.366 120.463 119.070 0.045 0.000 2.290 144 H HA -0.201 4.349 4.556 -0.011 0.000 0.298 144 H C 1.301 176.657 175.328 0.047 0.000 1.087 144 H CA 2.243 58.322 56.048 0.051 0.000 1.291 144 H CB 0.284 30.077 29.762 0.051 0.000 1.369 144 H HN 0.310 nan 8.280 nan 0.000 0.492 145 D N 0.369 120.878 120.400 0.182 0.000 2.117 145 D HA -0.167 4.466 4.640 -0.011 0.000 0.197 145 D C 2.347 178.646 176.300 -0.001 0.000 0.987 145 D CA 1.506 55.569 54.000 0.104 0.000 0.829 145 D CB -0.324 40.563 40.800 0.144 0.000 0.961 145 D HN 0.775 nan 8.370 nan 0.000 0.460 146 E N 0.829 121.038 120.200 0.015 0.000 2.072 146 E HA -0.126 4.217 4.350 -0.011 0.000 0.191 146 E C 2.247 178.835 176.600 -0.021 0.000 0.985 146 E CA 0.630 57.033 56.400 0.006 0.000 0.801 146 E CB -0.583 29.132 29.700 0.025 0.000 0.750 146 E HN 0.256 nan 8.360 nan 0.000 0.452 147 L N 0.785 121.983 121.223 -0.041 0.000 2.156 147 L HA -0.135 4.199 4.340 -0.011 0.000 0.208 147 L C 2.992 179.805 176.870 -0.095 0.000 1.095 147 L CA 1.326 56.135 54.840 -0.051 0.000 0.770 147 L CB -0.414 41.623 42.059 -0.036 0.000 0.914 147 L HN 0.263 nan 8.230 nan 0.000 0.439 148 Q N 0.495 120.185 119.800 -0.183 0.000 2.079 148 Q HA -0.274 4.060 4.340 -0.011 0.000 0.200 148 Q C 2.112 178.072 176.000 -0.066 0.000 0.974 148 Q CA 1.805 57.510 55.803 -0.164 0.000 0.840 148 Q CB 0.026 28.593 28.738 -0.286 0.000 0.898 148 Q HN 0.501 nan 8.270 nan 0.000 0.430 149 E N 0.091 120.263 120.200 -0.046 0.000 2.110 149 E HA -0.224 4.119 4.350 -0.011 0.000 0.193 149 E C 2.026 178.609 176.600 -0.028 0.000 0.988 149 E CA 0.894 57.283 56.400 -0.019 0.000 0.804 149 E CB 0.093 29.790 29.700 -0.005 0.000 0.745 149 E HN 0.311 nan 8.360 nan 0.000 0.458 150 R N -0.019 120.461 120.500 -0.033 0.000 2.075 150 R HA -0.054 4.280 4.340 -0.011 0.000 0.232 150 R C 2.485 178.748 176.300 -0.061 0.000 1.126 150 R CA 0.992 57.069 56.100 -0.038 0.000 0.963 150 R CB -0.300 29.986 30.300 -0.022 0.000 0.858 150 R HN 0.176 nan 8.270 nan 0.000 0.435 151 A N 1.278 124.063 122.820 -0.058 0.000 1.865 151 A HA -0.221 4.092 4.320 -0.011 0.000 0.217 151 A C 2.098 179.633 177.584 -0.082 0.000 1.191 151 A CA 1.282 53.279 52.037 -0.067 0.000 0.623 151 A CB -0.431 18.547 19.000 -0.037 0.000 0.826 151 A HN 0.228 nan 8.150 nan 0.000 0.444 152 Q N -0.451 119.320 119.800 -0.048 0.000 2.096 152 Q HA -0.226 4.108 4.340 -0.011 0.000 0.204 152 Q C 2.137 178.004 176.000 -0.220 0.000 0.982 152 Q CA 2.020 57.791 55.803 -0.054 0.000 0.850 152 Q CB -0.381 28.390 28.738 0.054 0.000 0.901 152 Q HN 0.820 nan 8.270 nan 0.000 0.422 153 K N 0.617 120.929 120.400 -0.145 0.000 2.057 153 K HA -0.093 4.221 4.320 -0.011 0.000 0.206 153 K C 2.170 178.649 176.600 -0.202 0.000 1.050 153 K CA 0.721 56.911 56.287 -0.162 0.000 0.935 153 K CB -0.115 32.332 32.500 -0.089 0.000 0.715 153 K HN 0.083 nan 8.250 nan 0.000 0.439 154 I N 1.179 121.641 120.570 -0.180 0.000 2.163 154 I HA -0.310 3.853 4.170 -0.011 0.000 0.243 154 I C 2.481 178.432 176.117 -0.276 0.000 1.085 154 I CA 1.466 62.645 61.300 -0.201 0.000 1.347 154 I CB -0.349 37.543 38.000 -0.181 0.000 1.044 154 I HN 0.292 nan 8.210 nan 0.000 0.408 155 A N 0.443 123.079 122.820 -0.306 0.000 1.930 155 A HA -0.104 4.210 4.320 -0.011 0.000 0.217 155 A C 2.527 179.854 177.584 -0.429 0.000 1.175 155 A CA 1.643 53.480 52.037 -0.334 0.000 0.627 155 A CB -0.808 18.071 19.000 -0.202 0.000 0.815 155 A HN 0.433 nan 8.150 nan 0.000 0.443 156 A N -0.022 122.411 122.820 -0.644 0.000 1.902 156 A HA -0.184 4.129 4.320 -0.011 0.000 0.217 156 A C 1.896 179.345 177.584 -0.226 0.000 1.181 156 A CA 1.728 53.488 52.037 -0.461 0.000 0.623 156 A CB -0.516 18.230 19.000 -0.423 0.000 0.818 156 A HN 0.638 nan 8.150 nan 0.000 0.443 157 E N -0.280 119.783 120.200 -0.227 0.000 2.106 157 E HA -0.056 4.288 4.350 -0.011 0.000 0.192 157 E C 2.300 178.780 176.600 -0.199 0.000 0.984 157 E CA 0.892 57.192 56.400 -0.167 0.000 0.806 157 E CB -0.272 29.343 29.700 -0.141 0.000 0.750 157 E HN 0.625 nan 8.360 nan 0.000 0.458 158 A N 1.524 124.144 122.820 -0.333 0.000 1.873 158 A HA -0.091 4.222 4.320 -0.011 0.000 0.215 158 A C 2.416 179.722 177.584 -0.465 0.000 1.186 158 A CA 1.591 53.283 52.037 -0.576 0.000 0.616 158 A CB -0.727 17.687 19.000 -0.976 0.000 0.823 158 A HN 0.289 nan 8.150 nan 0.000 0.442 159 A N -0.073 122.582 122.820 -0.276 0.000 1.908 159 A HA 0.094 4.408 4.320 -0.011 0.000 0.218 159 A C 2.456 180.051 177.584 0.018 0.000 1.181 159 A CA 2.257 54.268 52.037 -0.043 0.000 0.627 159 A CB -0.985 18.040 19.000 0.041 0.000 0.818 159 A HN 1.127 nan 8.150 nan 0.000 0.445 160 A N -0.697 122.111 122.820 -0.021 0.000 2.066 160 A HA 0.317 4.630 4.320 -0.011 0.000 0.218 160 A C 2.284 179.884 177.584 0.027 0.000 1.157 160 A CA 1.569 53.611 52.037 0.008 0.000 0.670 160 A CB -0.641 18.351 19.000 -0.013 0.000 0.804 160 A HN 1.014 nan 8.150 nan 0.000 0.453 161 A N -1.870 120.969 122.820 0.032 0.000 2.119 161 A HA 0.373 4.686 4.320 -0.011 0.000 0.216 161 A C 2.176 179.846 177.584 0.142 0.000 1.152 161 A CA 1.402 53.486 52.037 0.079 0.000 0.708 161 A CB -0.776 18.276 19.000 0.086 0.000 0.805 161 A HN 1.731 nan 8.150 nan 0.000 0.460 162 G N -0.792 108.133 108.800 0.208 0.000 2.990 162 G HA2 -0.289 3.665 3.960 -0.011 0.000 0.225 162 G HA3 -0.289 3.665 3.960 -0.011 0.000 0.225 162 G C 0.617 175.624 174.900 0.178 0.000 1.304 162 G CA 1.105 46.319 45.100 0.190 0.000 0.816 162 G HN 2.030 nan 8.290 nan 0.000 0.528 163 S N -1.209 114.552 115.700 0.102 0.000 2.625 163 S HA 0.974 5.438 4.470 -0.011 0.000 0.271 163 S C -0.048 174.506 174.600 -0.078 0.000 1.161 163 S CA 0.540 58.615 58.200 -0.209 0.000 0.820 163 S CB 1.982 65.070 63.200 -0.188 0.000 1.137 163 S HN 2.521 nan 8.310 nan 0.000 0.470 164 G N 0.193 108.853 108.800 -0.233 0.000 2.345 164 G HA2 0.333 4.287 3.960 -0.011 0.000 0.285 164 G HA3 0.333 4.287 3.960 -0.011 0.000 0.285 164 G C -2.246 172.650 174.900 -0.007 0.000 1.297 164 G CA -0.430 44.665 45.100 -0.007 0.000 0.875 164 G HN 0.862 nan 8.290 nan 0.000 0.506 165 D N -0.217 120.248 120.400 0.108 0.000 2.365 165 D HA 0.387 5.021 4.640 -0.011 0.000 0.237 165 D C 1.040 177.502 176.300 0.270 0.000 1.190 165 D CA -0.731 53.373 54.000 0.174 0.000 0.867 165 D CB 0.638 41.561 40.800 0.206 0.000 1.050 165 D HN 0.248 nan 8.370 nan 0.000 0.491 166 F N 3.921 123.950 119.950 0.132 0.000 2.216 166 F HA -0.201 4.320 4.527 -0.010 0.000 0.300 166 F C 1.714 177.629 175.800 0.193 0.000 1.085 166 F CA 1.105 59.231 58.000 0.210 0.000 1.326 166 F CB 0.249 39.350 39.000 0.168 0.000 1.027 166 F HN 0.303 nan 8.300 nan 0.000 0.497 167 V N 0.431 120.590 119.914 0.409 0.000 2.295 167 V HA -0.318 3.795 4.120 -0.011 0.000 0.246 167 V C 2.372 178.509 176.094 0.073 0.000 1.049 167 V CA 2.339 64.779 62.300 0.234 0.000 1.024 167 V CB -0.797 31.149 31.823 0.205 0.000 0.648 167 V HN 0.468 nan 8.190 nan 0.000 0.447 168 E N -0.043 120.222 120.200 0.109 0.000 2.046 168 E HA -0.233 4.111 4.350 -0.011 0.000 0.190 168 E C 2.214 178.800 176.600 -0.024 0.000 0.982 168 E CA 1.261 57.696 56.400 0.059 0.000 0.800 168 E CB -0.078 29.691 29.700 0.115 0.000 0.756 168 E HN 0.679 nan 8.360 nan 0.000 0.449 169 Q N -0.502 119.276 119.800 -0.037 0.000 2.389 169 Q HA -0.013 4.321 4.340 -0.011 0.000 0.204 169 Q C 1.679 177.505 176.000 -0.290 0.000 0.944 169 Q CA 0.786 56.513 55.803 -0.127 0.000 0.908 169 Q CB 0.987 29.696 28.738 -0.049 0.000 1.002 169 Q HN 0.222 nan 8.270 nan 0.000 0.493 170 V N -1.948 117.696 119.914 -0.449 0.000 3.103 170 V HA 0.011 4.125 4.120 -0.011 0.000 0.229 170 V C 1.601 177.406 176.094 -0.481 0.000 1.304 170 V CA 0.612 62.527 62.300 -0.642 0.000 1.298 170 V CB 0.763 31.800 31.823 -1.310 0.000 1.093 170 V HN 0.042 nan 8.190 nan 0.000 0.489 171 S N -0.606 114.861 115.700 -0.389 0.000 2.425 171 S HA -0.140 4.324 4.470 -0.011 0.000 0.225 171 S C 1.832 176.361 174.600 -0.119 0.000 1.024 171 S CA 1.312 59.414 58.200 -0.163 0.000 0.951 171 S CB -0.182 63.030 63.200 0.020 0.000 0.796 171 S HN 0.631 nan 8.310 nan 0.000 0.498 172 C N 1.926 121.153 119.300 -0.120 0.000 2.476 172 C HA 0.060 4.514 4.460 -0.011 0.000 0.278 172 C C 2.661 177.547 174.990 -0.173 0.000 1.274 172 C CA 0.976 59.925 59.018 -0.115 0.000 1.713 172 C CB -0.891 26.798 27.740 -0.084 0.000 2.039 172 C HN 0.714 nan 8.230 nan 0.000 0.484 173 E N -0.345 119.753 120.200 -0.171 0.000 2.112 173 E HA -0.162 4.181 4.350 -0.011 0.000 0.190 173 E C 2.007 178.480 176.600 -0.211 0.000 0.979 173 E CA 0.844 57.120 56.400 -0.206 0.000 0.814 173 E CB -0.210 29.420 29.700 -0.117 0.000 0.762 173 E HN 0.549 nan 8.360 nan 0.000 0.460 174 L N 0.930 122.063 121.223 -0.149 0.000 2.093 174 L HA -0.003 4.331 4.340 -0.011 0.000 0.208 174 L C -1.116 175.697 176.870 -0.096 0.000 1.085 174 L CA 1.441 56.218 54.840 -0.105 0.000 0.755 174 L CB -0.684 41.327 42.059 -0.079 0.000 0.904 174 L HN 0.110 nan 8.230 nan 0.000 0.435 175 P HA -0.147 nan 4.420 nan 0.000 0.217 175 P C 1.998 179.219 177.300 -0.131 0.000 1.150 175 P CA 1.397 64.455 63.100 -0.071 0.000 0.832 175 P CB 0.049 31.713 31.700 -0.059 0.000 0.787 176 L N -0.956 120.085 121.223 -0.305 0.000 2.056 176 L HA -0.183 4.151 4.340 -0.011 0.000 0.207 176 L C 2.527 179.217 176.870 -0.300 0.000 1.078 176 L CA 1.321 55.839 54.840 -0.537 0.000 0.749 176 L CB -0.904 40.350 42.059 -1.342 0.000 0.901 176 L HN -0.025 nan 8.230 nan 0.000 0.433 177 Q N -0.288 119.394 119.800 -0.197 0.000 2.224 177 Q HA -0.106 4.228 4.340 -0.011 0.000 0.203 177 Q C 2.376 178.420 176.000 0.074 0.000 0.970 177 Q CA 1.384 57.236 55.803 0.081 0.000 0.865 177 Q CB -0.239 28.538 28.738 0.066 0.000 0.922 177 Q HN 0.535 nan 8.270 nan 0.000 0.445 178 A N 0.839 123.675 122.820 0.027 0.000 1.902 178 A HA -0.137 4.176 4.320 -0.011 0.000 0.217 178 A C 2.126 179.754 177.584 0.073 0.000 1.181 178 A CA 0.996 53.065 52.037 0.052 0.000 0.623 178 A CB -0.517 18.514 19.000 0.052 0.000 0.818 178 A HN 0.289 nan 8.150 nan 0.000 0.443 179 I N -0.418 120.197 120.570 0.075 0.000 2.286 179 I HA -0.211 3.953 4.170 -0.011 0.000 0.245 179 I C 2.956 179.155 176.117 0.137 0.000 1.104 179 I CA 0.936 62.294 61.300 0.097 0.000 1.397 179 I CB -0.312 37.739 38.000 0.084 0.000 1.072 179 I HN 0.334 nan 8.210 nan 0.000 0.417 180 A N 0.885 123.829 122.820 0.207 0.000 1.933 180 A HA -0.136 4.177 4.320 -0.011 0.000 0.218 180 A C 2.408 180.082 177.584 0.151 0.000 1.175 180 A CA 1.986 54.159 52.037 0.227 0.000 0.628 180 A CB -1.389 17.810 19.000 0.332 0.000 0.814 180 A HN 0.469 nan 8.150 nan 0.000 0.444 181 G N -0.471 108.402 108.800 0.122 0.000 2.403 181 G HA2 -0.060 3.894 3.960 -0.011 0.000 0.216 181 G HA3 -0.060 3.894 3.960 -0.011 0.000 0.216 181 G C 1.467 176.408 174.900 0.068 0.000 1.154 181 G CA 1.006 46.158 45.100 0.086 0.000 0.784 181 G HN 0.445 nan 8.290 nan 0.000 0.538 182 L N 0.442 121.698 121.223 0.056 0.000 2.013 182 L HA 0.031 4.365 4.340 -0.011 0.000 0.212 182 L C 2.467 179.376 176.870 0.065 0.000 1.073 182 L CA 1.547 56.397 54.840 0.017 0.000 0.753 182 L CB -0.281 41.756 42.059 -0.036 0.000 0.890 182 L HN 0.189 nan 8.230 nan 0.000 0.432 183 L N -0.529 120.765 121.223 0.120 0.000 2.599 183 L HA 0.191 4.525 4.340 -0.011 0.000 0.230 183 L C 1.335 178.301 176.870 0.159 0.000 1.141 183 L CA 0.428 55.382 54.840 0.190 0.000 0.877 183 L CB -0.837 41.365 42.059 0.239 0.000 1.009 183 L HN 0.534 nan 8.230 nan 0.000 0.447 184 G N 1.089 109.958 108.800 0.115 0.000 2.323 184 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.292 184 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.292 184 G C 0.195 175.160 174.900 0.108 0.000 1.040 184 G CA 0.126 45.281 45.100 0.091 0.000 0.942 184 G HN 0.131 nan 8.290 nan 0.000 0.506 185 V N 1.225 121.219 119.914 0.135 0.000 2.529 185 V HA 0.214 4.328 4.120 -0.011 0.000 0.292 185 V C -1.026 175.121 176.094 0.089 0.000 1.028 185 V CA -0.968 61.421 62.300 0.149 0.000 1.074 185 V CB 0.926 32.850 31.823 0.169 0.000 0.958 185 V HN 0.245 nan 8.190 nan 0.000 0.481 186 P HA 0.039 nan 4.420 nan 0.000 0.267 186 P C 0.719 178.021 177.300 0.002 0.000 1.200 186 P CA -0.039 63.089 63.100 0.046 0.000 0.772 186 P CB 0.421 32.157 31.700 0.059 0.000 0.855 187 Q N 1.914 121.706 119.800 -0.015 0.000 2.181 187 Q HA -0.196 4.137 4.340 -0.011 0.000 0.205 187 Q C 1.133 177.079 176.000 -0.090 0.000 0.980 187 Q CA 1.760 57.531 55.803 -0.053 0.000 0.862 187 Q CB -0.371 28.349 28.738 -0.030 0.000 0.905 187 Q HN 0.609 nan 8.270 nan 0.000 0.429 188 E N 0.627 120.791 120.200 -0.060 0.000 2.478 188 E HA -0.083 4.260 4.350 -0.011 0.000 0.198 188 E C 0.625 177.162 176.600 -0.106 0.000 1.046 188 E CA 0.698 57.054 56.400 -0.074 0.000 0.870 188 E CB 0.084 29.763 29.700 -0.035 0.000 0.818 188 E HN 0.259 nan 8.360 nan 0.000 0.527 189 D N -0.410 119.925 120.400 -0.108 0.000 2.369 189 D HA 0.114 4.748 4.640 -0.011 0.000 0.211 189 D C 1.311 177.407 176.300 -0.340 0.000 1.077 189 D CA 0.077 53.981 54.000 -0.161 0.000 0.842 189 D CB 0.216 41.024 40.800 0.013 0.000 0.947 189 D HN 0.053 nan 8.370 nan 0.000 0.509 190 R N 0.275 120.533 120.500 -0.403 0.000 2.115 190 R HA 0.038 4.371 4.340 -0.011 0.000 0.226 190 R C 2.193 177.885 176.300 -1.014 0.000 1.100 190 R CA 1.120 56.740 56.100 -0.801 0.000 0.980 190 R CB -0.228 29.577 30.300 -0.825 0.000 0.875 190 R HN 0.087 nan 8.270 nan 0.000 0.445 191 G N 2.552 110.997 108.800 -0.591 0.000 2.418 191 G HA2 -0.321 3.633 3.960 -0.011 0.000 0.217 191 G HA3 -0.321 3.633 3.960 -0.011 0.000 0.217 191 G C 1.337 175.997 174.900 -0.399 0.000 1.158 191 G CA 1.115 45.967 45.100 -0.412 0.000 0.771 191 G HN 0.390 nan 8.290 nan 0.000 0.545 192 K N -0.125 119.965 120.400 -0.517 0.000 2.103 192 K HA 0.111 4.424 4.320 -0.011 0.000 0.204 192 K C 2.370 178.451 176.600 -0.865 0.000 1.052 192 K CA 1.073 56.879 56.287 -0.803 0.000 0.945 192 K CB -0.474 31.468 32.500 -0.930 0.000 0.722 192 K HN 0.233 nan 8.250 nan 0.000 0.443 193 L N 1.076 121.970 121.223 -0.549 0.000 2.012 193 L HA -0.133 4.201 4.340 -0.011 0.000 0.210 193 L C 2.146 179.113 176.870 0.161 0.000 1.073 193 L CA 1.720 56.500 54.840 -0.099 0.000 0.748 193 L CB -0.550 41.441 42.059 -0.113 0.000 0.891 193 L HN 0.110 nan 8.230 nan 0.000 0.431 194 F N -0.838 119.069 119.950 -0.072 0.000 2.186 194 F HA -0.153 4.368 4.527 -0.010 0.000 0.299 194 F C 2.670 178.460 175.800 -0.018 0.000 1.090 194 F CA 1.358 59.343 58.000 -0.026 0.000 1.307 194 F CB -1.532 37.449 39.000 -0.032 0.000 1.019 194 F HN 0.364 nan 8.300 nan 0.000 0.489 195 H N -0.770 118.302 119.070 0.004 0.000 2.290 195 H HA -0.205 4.345 4.556 -0.011 0.000 0.298 195 H C 2.136 177.477 175.328 0.021 0.000 1.087 195 H CA 2.383 58.390 56.048 -0.069 0.000 1.291 195 H CB -0.411 29.186 29.762 -0.274 0.000 1.369 195 H HN 0.064 nan 8.280 nan 0.000 0.492 196 W N 0.510 121.809 121.300 -0.003 0.000 2.358 196 W HA -0.106 4.548 4.660 -0.011 0.000 0.303 196 W C 2.760 179.240 176.519 -0.065 0.000 1.208 196 W CA 1.406 58.709 57.345 -0.070 0.000 1.274 196 W CB -1.182 28.281 29.460 0.005 0.000 1.138 196 W HN 0.240 nan 8.180 nan 0.000 0.515 197 S N 0.366 116.211 115.700 0.241 0.000 2.399 197 S HA -0.141 4.322 4.470 -0.011 0.000 0.231 197 S C 1.328 175.951 174.600 0.037 0.000 1.022 197 S CA 1.115 59.398 58.200 0.139 0.000 0.983 197 S CB -0.321 62.967 63.200 0.147 0.000 0.803 197 S HN 0.216 nan 8.310 nan 0.000 0.480 198 N N 1.229 119.926 118.700 -0.005 0.000 2.398 198 N HA 0.058 4.792 4.740 -0.011 0.000 0.188 198 N C 0.622 176.047 175.510 -0.141 0.000 1.122 198 N CA 0.357 53.358 53.050 -0.083 0.000 0.866 198 N CB 0.134 38.575 38.487 -0.077 0.000 0.970 198 N HN 0.554 nan 8.380 nan 0.000 0.462 199 E N -0.750 119.384 120.200 -0.109 0.000 2.548 199 E HA 0.128 4.471 4.350 -0.011 0.000 0.206 199 E C 0.877 177.450 176.600 -0.045 0.000 1.005 199 E CA -0.075 56.254 56.400 -0.119 0.000 0.951 199 E CB 0.376 29.997 29.700 -0.130 0.000 1.035 199 E HN 0.105 nan 8.360 nan 0.000 0.470 200 M N 0.868 120.463 119.600 -0.009 0.000 2.534 200 M HA 0.018 4.491 4.480 -0.011 0.000 0.263 200 M C 0.821 177.158 176.300 0.063 0.000 1.152 200 M CA 0.797 56.118 55.300 0.035 0.000 1.145 200 M CB 0.736 33.368 32.600 0.053 0.000 1.333 200 M HN -0.120 nan 8.290 nan 0.000 0.477 201 T N -0.747 113.840 114.554 0.055 0.000 2.837 201 T HA 0.673 5.017 4.350 -0.011 0.000 0.285 201 T C 0.553 175.321 174.700 0.114 0.000 0.984 201 T CA -0.635 61.548 62.100 0.139 0.000 1.049 201 T CB 1.164 70.123 68.868 0.151 0.000 0.947 201 T HN 0.344 nan 8.240 nan 0.000 0.472 202 G N 2.789 111.715 108.800 0.211 0.000 2.365 202 G HA2 0.447 4.401 3.960 -0.011 0.000 0.249 202 G HA3 0.447 4.401 3.960 -0.011 0.000 0.249 202 G C -0.182 174.815 174.900 0.162 0.000 1.288 202 G CA -0.737 44.482 45.100 0.198 0.000 0.887 202 G HN 1.135 nan 8.290 nan 0.000 0.524 203 N N -0.821 117.940 118.700 0.101 0.000 2.902 203 N HA 0.396 5.130 4.740 -0.011 0.000 0.268 203 N C -0.204 175.370 175.510 0.107 0.000 1.450 203 N CA -0.882 52.220 53.050 0.086 0.000 0.819 203 N CB 1.238 39.745 38.487 0.033 0.000 1.540 203 N HN 0.488 nan 8.380 nan 0.000 0.545 204 E N -1.608 118.649 120.200 0.094 0.000 2.736 204 E HA 0.170 4.514 4.350 -0.011 0.000 0.208 204 E C -0.937 175.710 176.600 0.079 0.000 0.996 204 E CA -0.606 55.848 56.400 0.090 0.000 1.104 204 E CB 0.061 29.811 29.700 0.084 0.000 1.111 204 E HN 0.504 nan 8.360 nan 0.000 0.455 205 D N 2.603 123.067 120.400 0.106 0.000 2.389 205 D HA 0.033 4.666 4.640 -0.011 0.000 0.247 205 D C -1.148 175.171 176.300 0.031 0.000 1.128 205 D CA -1.864 52.181 54.000 0.075 0.000 0.884 205 D CB 1.603 42.487 40.800 0.139 0.000 1.194 205 D HN 0.037 nan 8.370 nan 0.000 0.441 206 P HA -0.112 nan 4.420 nan 0.000 0.223 206 P C 1.022 178.286 177.300 -0.060 0.000 1.151 206 P CA 0.732 63.826 63.100 -0.011 0.000 0.787 206 P CB 0.331 32.024 31.700 -0.011 0.000 0.788 207 E N -0.637 119.434 120.200 -0.214 0.000 2.268 207 E HA -0.163 4.180 4.350 -0.011 0.000 0.195 207 E C 0.419 176.795 176.600 -0.372 0.000 0.995 207 E CA 0.832 57.004 56.400 -0.379 0.000 0.836 207 E CB -0.162 29.148 29.700 -0.651 0.000 0.763 207 E HN 0.277 nan 8.360 nan 0.000 0.491 208 Y N -1.428 118.926 120.300 0.091 0.000 2.696 208 Y HA 0.433 4.977 4.550 -0.010 0.000 0.260 208 Y C 1.258 177.103 175.900 -0.091 0.000 1.165 208 Y CA -0.066 58.024 58.100 -0.018 0.000 1.189 208 Y CB 0.281 38.705 38.460 -0.059 0.000 1.180 208 Y HN 0.070 nan 8.280 nan 0.000 0.538 209 A N -0.028 122.876 122.820 0.141 0.000 2.172 209 A HA -0.152 4.162 4.320 -0.011 0.000 0.216 209 A C 1.808 179.455 177.584 0.106 0.000 1.154 209 A CA 1.658 53.759 52.037 0.106 0.000 0.701 209 A CB -0.806 18.256 19.000 0.103 0.000 0.789 209 A HN 0.650 nan 8.150 nan 0.000 0.465 210 H N -1.539 117.591 119.070 0.100 0.000 2.575 210 H HA 0.321 4.871 4.556 -0.011 0.000 0.267 210 H C 0.527 175.916 175.328 0.102 0.000 0.966 210 H CA -0.389 55.712 56.048 0.089 0.000 1.165 210 H CB -0.590 29.222 29.762 0.084 0.000 1.433 210 H HN 0.378 nan 8.280 nan 0.000 0.544 211 I N 2.202 122.467 120.570 -0.509 0.000 2.836 211 I HA -0.034 4.130 4.170 -0.011 0.000 0.285 211 I C -0.029 176.053 176.117 -0.058 0.000 1.174 211 I CA 0.411 61.565 61.300 -0.243 0.000 1.405 211 I CB 0.534 38.386 38.000 -0.246 0.000 1.385 211 I HN 0.062 nan 8.210 nan 0.000 0.594 212 D N 6.903 127.297 120.400 -0.009 0.000 2.420 212 D HA 0.300 4.934 4.640 -0.011 0.000 0.255 212 D C -1.948 174.366 176.300 0.023 0.000 1.185 212 D CA -2.074 51.939 54.000 0.021 0.000 0.904 212 D CB 1.602 42.428 40.800 0.043 0.000 1.102 212 D HN 0.078 nan 8.370 nan 0.000 0.534 213 P HA -0.052 nan 4.420 nan 0.000 0.225 213 P C 0.954 178.265 177.300 0.018 0.000 1.148 213 P CA 0.825 63.939 63.100 0.023 0.000 0.779 213 P CB 0.452 32.174 31.700 0.038 0.000 0.780 214 K N -0.348 120.060 120.400 0.015 0.000 2.103 214 K HA 0.026 4.340 4.320 -0.011 0.000 0.204 214 K C 2.130 178.730 176.600 -0.001 0.000 1.052 214 K CA 1.258 57.547 56.287 0.002 0.000 0.945 214 K CB -0.486 32.014 32.500 0.001 0.000 0.722 214 K HN 0.030 nan 8.250 nan 0.000 0.443 215 A N 1.020 123.852 122.820 0.020 0.000 1.930 215 A HA -0.111 4.203 4.320 -0.011 0.000 0.217 215 A C 2.156 179.740 177.584 0.001 0.000 1.175 215 A CA 1.595 53.647 52.037 0.025 0.000 0.627 215 A CB -0.391 18.650 19.000 0.069 0.000 0.815 215 A HN 0.138 nan 8.150 nan 0.000 0.443 216 S N -0.431 115.286 115.700 0.028 0.000 2.383 216 S HA -0.129 4.335 4.470 -0.011 0.000 0.227 216 S C 2.304 176.806 174.600 -0.162 0.000 1.026 216 S CA 1.374 59.585 58.200 0.019 0.000 0.981 216 S CB -0.308 62.967 63.200 0.125 0.000 0.818 216 S HN 0.700 nan 8.310 nan 0.000 0.472 217 S N 1.670 117.321 115.700 -0.082 0.000 2.356 217 S HA -0.065 4.399 4.470 -0.011 0.000 0.223 217 S C 2.119 176.640 174.600 -0.131 0.000 1.032 217 S CA 1.223 59.372 58.200 -0.085 0.000 1.005 217 S CB -0.536 62.648 63.200 -0.027 0.000 0.867 217 S HN 0.515 nan 8.310 nan 0.000 0.449 218 A N 1.187 123.942 122.820 -0.109 0.000 1.883 218 A HA -0.138 4.176 4.320 -0.011 0.000 0.217 218 A C 1.991 179.453 177.584 -0.205 0.000 1.186 218 A CA 1.850 53.823 52.037 -0.106 0.000 0.624 218 A CB -0.854 18.111 19.000 -0.059 0.000 0.822 218 A HN 0.745 nan 8.150 nan 0.000 0.444 219 E N -0.931 119.070 120.200 -0.331 0.000 2.106 219 E HA -0.156 4.188 4.350 -0.011 0.000 0.192 219 E C 1.917 177.912 176.600 -1.008 0.000 0.984 219 E CA 1.116 57.181 56.400 -0.557 0.000 0.806 219 E CB -0.208 29.208 29.700 -0.472 0.000 0.750 219 E HN 0.502 nan 8.360 nan 0.000 0.458 220 L N 0.955 121.551 121.223 -1.044 0.000 2.072 220 L HA -0.063 4.270 4.340 -0.011 0.000 0.205 220 L C 1.981 178.688 176.870 -0.271 0.000 1.079 220 L CA 1.362 55.752 54.840 -0.750 0.000 0.752 220 L CB -0.189 41.652 42.059 -0.362 0.000 0.906 220 L HN 0.076 nan 8.230 nan 0.000 0.436 221 I N -0.380 120.074 120.570 -0.192 0.000 2.226 221 I HA -0.226 3.938 4.170 -0.011 0.000 0.245 221 I C 2.425 178.490 176.117 -0.086 0.000 1.100 221 I CA 1.384 62.631 61.300 -0.087 0.000 1.374 221 I CB -1.008 36.983 38.000 -0.014 0.000 1.057 221 I HN 0.416 nan 8.210 nan 0.000 0.413 222 G N -0.240 108.492 108.800 -0.113 0.000 2.408 222 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.217 222 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.217 222 G C 1.624 176.518 174.900 -0.011 0.000 1.150 222 G CA 0.642 45.707 45.100 -0.058 0.000 0.776 222 G HN 0.405 nan 8.290 nan 0.000 0.542 223 Y N 2.006 122.231 120.300 -0.126 0.000 2.128 223 Y HA -0.028 4.516 4.550 -0.010 0.000 0.284 223 Y C 2.859 178.803 175.900 0.073 0.000 1.154 223 Y CA 1.651 59.759 58.100 0.014 0.000 1.149 223 Y CB -0.340 38.179 38.460 0.097 0.000 0.976 223 Y HN 0.235 nan 8.280 nan 0.000 0.505 224 A N 0.366 123.200 122.820 0.022 0.000 1.930 224 A HA -0.172 4.142 4.320 -0.011 0.000 0.217 224 A C 2.298 179.955 177.584 0.122 0.000 1.175 224 A CA 1.851 53.925 52.037 0.062 0.000 0.627 224 A CB -0.761 18.247 19.000 0.014 0.000 0.815 224 A HN 0.616 nan 8.150 nan 0.000 0.443 225 M N -0.273 119.346 119.600 0.032 0.000 2.132 225 M HA -0.154 4.320 4.480 -0.011 0.000 0.263 225 M C 2.673 178.957 176.300 -0.026 0.000 1.065 225 M CA 2.003 57.319 55.300 0.026 0.000 1.122 225 M CB -0.391 32.191 32.600 -0.029 0.000 1.365 225 M HN 0.499 nan 8.290 nan 0.000 0.411 226 K N 0.423 120.778 120.400 -0.075 0.000 2.097 226 K HA -0.140 4.174 4.320 -0.011 0.000 0.206 226 K C 1.700 178.217 176.600 -0.139 0.000 1.049 226 K CA 1.936 58.165 56.287 -0.097 0.000 0.933 226 K CB -1.168 31.275 32.500 -0.094 0.000 0.717 226 K HN 0.542 nan 8.250 nan 0.000 0.442 227 M N 0.010 119.482 119.600 -0.213 0.000 2.159 227 M HA -0.069 4.404 4.480 -0.011 0.000 0.263 227 M C 2.502 178.706 176.300 -0.161 0.000 1.063 227 M CA 1.856 57.045 55.300 -0.185 0.000 1.110 227 M CB -0.138 32.356 32.600 -0.177 0.000 1.374 227 M HN 0.405 nan 8.290 nan 0.000 0.411 228 A N 0.007 122.734 122.820 -0.155 0.000 1.898 228 A HA -0.218 4.095 4.320 -0.011 0.000 0.216 228 A C 1.949 179.435 177.584 -0.163 0.000 1.181 228 A CA 1.915 53.791 52.037 -0.269 0.000 0.620 228 A CB -0.838 18.041 19.000 -0.201 0.000 0.819 228 A HN 0.727 nan 8.150 nan 0.000 0.442 229 E N 0.061 120.199 120.200 -0.104 0.000 2.106 229 E HA -0.203 4.141 4.350 -0.011 0.000 0.192 229 E C 1.717 178.269 176.600 -0.079 0.000 0.984 229 E CA 1.262 57.615 56.400 -0.079 0.000 0.806 229 E CB -0.145 29.520 29.700 -0.057 0.000 0.750 229 E HN 0.734 nan 8.360 nan 0.000 0.458 230 E N 0.342 120.492 120.200 -0.084 0.000 2.268 230 E HA -0.083 4.260 4.350 -0.011 0.000 0.195 230 E C 0.449 177.003 176.600 -0.075 0.000 0.995 230 E CA 0.431 56.789 56.400 -0.069 0.000 0.836 230 E CB 0.205 29.868 29.700 -0.063 0.000 0.763 230 E HN 0.070 nan 8.360 nan 0.000 0.491 240 V N 1.765 121.678 119.914 -0.000 0.000 2.278 240 V HA -0.322 3.792 4.120 -0.011 0.000 0.251 240 V C 2.682 178.641 176.094 -0.225 0.000 1.062 240 V CA 3.063 65.247 62.300 -0.193 0.000 1.038 240 V CB -1.577 30.078 31.823 -0.279 0.000 0.646 240 V HN 0.765 nan 8.190 nan 0.000 0.447 241 T N -1.287 113.184 114.554 -0.139 0.000 2.867 241 T HA -0.235 4.109 4.350 -0.011 0.000 0.268 241 T C 1.847 176.491 174.700 -0.093 0.000 1.057 241 T CA 1.785 63.813 62.100 -0.121 0.000 1.136 241 T CB -0.224 68.593 68.868 -0.085 0.000 0.874 241 T HN 0.611 nan 8.240 nan 0.000 0.466 242 Q N 0.067 119.826 119.800 -0.069 0.000 2.167 242 Q HA 0.070 4.404 4.340 -0.011 0.000 0.202 242 Q C 2.389 178.352 176.000 -0.062 0.000 0.970 242 Q CA 1.228 56.998 55.803 -0.055 0.000 0.855 242 Q CB -0.236 28.479 28.738 -0.038 0.000 0.911 242 Q HN 0.536 nan 8.270 nan 0.000 0.438 243 L N 0.158 121.337 121.223 -0.074 0.000 2.217 243 L HA -0.081 4.253 4.340 -0.011 0.000 0.211 243 L C 2.038 178.861 176.870 -0.078 0.000 1.107 243 L CA 0.675 55.473 54.840 -0.070 0.000 0.783 243 L CB -0.209 41.833 42.059 -0.028 0.000 0.919 243 L HN 0.298 nan 8.230 nan 0.000 0.442 244 I N -4.473 116.017 120.570 -0.132 0.000 3.956 244 I HA 0.131 4.294 4.170 -0.011 0.000 0.333 244 I C 0.634 176.697 176.117 -0.090 0.000 1.302 244 I CA -0.108 61.119 61.300 -0.122 0.000 1.122 244 I CB -0.024 37.855 38.000 -0.203 0.000 1.013 244 I HN 0.021 nan 8.210 nan 0.000 0.405 245 Q N 2.714 122.465 119.800 -0.080 0.000 2.279 245 Q HA 0.569 4.903 4.340 -0.011 0.000 0.256 245 Q C 0.161 176.136 176.000 -0.042 0.000 0.937 245 Q CA -0.496 55.273 55.803 -0.057 0.000 0.933 245 Q CB 1.804 30.510 28.738 -0.053 0.000 1.189 245 Q HN 0.530 nan 8.270 nan 0.000 0.417 246 A N 3.591 126.391 122.820 -0.034 0.000 2.548 246 A HA 0.011 4.325 4.320 -0.011 0.000 0.247 246 A C 0.100 177.671 177.584 -0.022 0.000 1.067 246 A CA -0.250 51.773 52.037 -0.025 0.000 0.757 246 A CB -0.096 18.892 19.000 -0.020 0.000 0.996 246 A HN 0.751 nan 8.150 nan 0.000 0.504 251 E N 1.734 121.930 120.200 -0.008 0.000 2.313 251 E HA 0.631 4.975 4.350 -0.011 0.000 0.276 251 E C 0.238 176.830 176.600 -0.013 0.000 1.031 251 E CA -0.165 56.231 56.400 -0.006 0.000 0.857 251 E CB 0.502 30.197 29.700 -0.009 0.000 1.040 251 E HN 0.492 nan 8.360 nan 0.000 0.408 252 K N 2.231 122.626 120.400 -0.009 0.000 2.685 252 K HA 0.295 4.608 4.320 -0.011 0.000 0.290 252 K C -1.226 175.372 176.600 -0.002 0.000 1.018 252 K CA -0.882 55.396 56.287 -0.016 0.000 0.860 252 K CB 0.357 32.843 32.500 -0.023 0.000 1.498 252 K HN 0.314 nan 8.250 nan 0.000 0.390 253 L N 2.557 123.780 121.223 0.000 0.000 2.416 253 L HA 0.158 4.492 4.340 -0.011 0.000 0.272 253 L C 0.746 177.635 176.870 0.031 0.000 1.161 253 L CA -0.350 54.510 54.840 0.033 0.000 0.845 253 L CB 1.009 43.113 42.059 0.076 0.000 1.119 253 L HN 0.909 nan 8.230 nan 0.000 0.464 254 S N 0.754 116.478 115.700 0.041 0.000 2.606 254 S HA 0.036 4.500 4.470 -0.011 0.000 0.257 254 S C 0.574 175.184 174.600 0.017 0.000 1.327 254 S CA -0.717 57.495 58.200 0.020 0.000 0.984 254 S CB 0.934 64.146 63.200 0.021 0.000 0.941 254 S HN 0.580 nan 8.310 nan 0.000 0.576 255 D N 1.250 121.645 120.400 -0.010 0.000 2.144 255 D HA -0.098 4.535 4.640 -0.011 0.000 0.200 255 D C 1.748 178.013 176.300 -0.059 0.000 0.978 255 D CA 1.579 55.579 54.000 0.001 0.000 0.833 255 D CB -0.509 40.275 40.800 -0.026 0.000 0.961 255 D HN 0.823 nan 8.370 nan 0.000 0.470 256 D N 0.989 121.282 120.400 -0.177 0.000 2.144 256 D HA -0.175 4.459 4.640 -0.011 0.000 0.200 256 D C 1.562 177.378 176.300 -0.807 0.000 0.978 256 D CA 0.944 54.647 54.000 -0.495 0.000 0.833 256 D CB -0.688 39.832 40.800 -0.466 0.000 0.961 256 D HN 0.261 nan 8.370 nan 0.000 0.470 257 E N -0.688 119.326 120.200 -0.310 0.000 2.110 257 E HA -0.132 4.212 4.350 -0.011 0.000 0.193 257 E C 1.799 178.413 176.600 0.025 0.000 0.988 257 E CA 0.673 57.039 56.400 -0.057 0.000 0.804 257 E CB -0.363 29.402 29.700 0.107 0.000 0.745 257 E HN 0.299 nan 8.360 nan 0.000 0.458 258 F N 1.139 121.054 119.950 -0.059 0.000 2.186 258 F HA -0.044 4.477 4.527 -0.010 0.000 0.299 258 F C 2.097 177.951 175.800 0.090 0.000 1.090 258 F CA 1.610 59.656 58.000 0.077 0.000 1.307 258 F CB -0.541 38.477 39.000 0.032 0.000 1.019 258 F HN -0.067 nan 8.300 nan 0.000 0.489 259 G N -0.113 108.556 108.800 -0.218 0.000 2.418 259 G HA2 -0.275 3.679 3.960 -0.011 0.000 0.217 259 G HA3 -0.275 3.679 3.960 -0.011 0.000 0.217 259 G C 1.496 176.328 174.900 -0.114 0.000 1.158 259 G CA 0.881 45.827 45.100 -0.258 0.000 0.771 259 G HN 0.352 nan 8.290 nan 0.000 0.545 260 F N 0.010 119.964 119.950 0.006 0.000 2.293 260 F HA 0.169 4.690 4.527 -0.010 0.000 0.300 260 F C 2.082 177.920 175.800 0.063 0.000 1.086 260 F CA -0.639 57.389 58.000 0.048 0.000 1.375 260 F CB -1.014 38.060 39.000 0.124 0.000 1.045 260 F HN 0.212 nan 8.300 nan 0.000 0.516 261 F N 0.511 120.474 119.950 0.021 0.000 2.163 261 F HA -0.070 4.451 4.527 -0.010 0.000 0.297 261 F C 2.074 177.831 175.800 -0.072 0.000 1.094 261 F CA 1.023 59.017 58.000 -0.011 0.000 1.290 261 F CB -0.797 38.173 39.000 -0.050 0.000 1.017 261 F HN -0.213 nan 8.300 nan 0.000 0.483 262 V N 0.043 119.658 119.914 -0.497 0.000 2.407 262 V HA -0.265 3.849 4.120 -0.011 0.000 0.248 262 V C 2.487 178.445 176.094 -0.228 0.000 1.055 262 V CA 1.560 63.559 62.300 -0.502 0.000 1.049 262 V CB -0.901 30.698 31.823 -0.373 0.000 0.662 262 V HN 0.294 nan 8.190 nan 0.000 0.455 263 V N -0.276 119.580 119.914 -0.097 0.000 2.332 263 V HA -0.379 3.735 4.120 -0.011 0.000 0.248 263 V C 2.335 178.425 176.094 -0.006 0.000 1.055 263 V CA 2.682 64.976 62.300 -0.009 0.000 1.038 263 V CB -0.605 31.256 31.823 0.064 0.000 0.651 263 V HN 0.583 nan 8.190 nan 0.000 0.450 264 M N -0.811 118.785 119.600 -0.007 0.000 2.159 264 M HA -0.150 4.323 4.480 -0.011 0.000 0.263 264 M C 2.034 178.320 176.300 -0.023 0.000 1.063 264 M CA 1.874 57.187 55.300 0.021 0.000 1.110 264 M CB -0.118 32.535 32.600 0.087 0.000 1.374 264 M HN 0.265 nan 8.290 nan 0.000 0.411 265 L N -0.071 121.063 121.223 -0.149 0.000 2.093 265 L HA -0.109 4.224 4.340 -0.011 0.000 0.208 265 L C 2.755 179.616 176.870 -0.014 0.000 1.085 265 L CA 1.014 55.798 54.840 -0.093 0.000 0.755 265 L CB -0.991 40.944 42.059 -0.207 0.000 0.904 265 L HN 0.405 nan 8.230 nan 0.000 0.435 266 A N 0.161 122.972 122.820 -0.016 0.000 1.933 266 A HA -0.159 4.155 4.320 -0.011 0.000 0.218 266 A C 2.192 179.807 177.584 0.052 0.000 1.175 266 A CA 2.014 54.069 52.037 0.031 0.000 0.628 266 A CB -0.664 18.367 19.000 0.051 0.000 0.814 266 A HN 0.360 nan 8.150 nan 0.000 0.444 267 V N -3.994 115.962 119.914 0.071 0.000 3.174 267 V HA 0.384 4.498 4.120 -0.011 0.000 0.254 267 V C 2.196 178.384 176.094 0.157 0.000 1.120 267 V CA 1.245 63.619 62.300 0.124 0.000 1.114 267 V CB -0.515 31.399 31.823 0.152 0.000 0.756 267 V HN 0.427 nan 8.190 nan 0.000 0.467 268 A N 0.832 123.726 122.820 0.125 0.000 2.044 268 A HA 0.495 4.809 4.320 -0.011 0.000 0.213 268 A C 2.069 179.727 177.584 0.123 0.000 1.169 268 A CA 1.044 53.170 52.037 0.149 0.000 0.724 268 A CB -0.430 18.637 19.000 0.111 0.000 0.840 268 A HN 0.736 nan 8.150 nan 0.000 0.463 269 G N -0.991 107.865 108.800 0.093 0.000 3.596 269 G HA2 0.189 4.142 3.960 -0.011 0.000 0.274 269 G HA3 0.189 4.142 3.960 -0.011 0.000 0.274 269 G C 0.746 175.681 174.900 0.059 0.000 1.007 269 G CA 0.666 45.822 45.100 0.093 0.000 0.825 269 G HN 0.398 nan 8.290 nan 0.000 0.508 270 N N 0.940 119.660 118.700 0.034 0.000 2.648 270 N HA 0.010 4.743 4.740 -0.011 0.000 0.234 270 N C 1.761 177.256 175.510 -0.024 0.000 1.034 270 N CA 0.745 53.788 53.050 -0.012 0.000 1.205 270 N CB -0.009 38.465 38.487 -0.021 0.000 1.573 270 N HN 0.146 nan 8.380 nan 0.000 0.615 271 E N -0.273 119.906 120.200 -0.034 0.000 2.160 271 E HA -0.160 4.183 4.350 -0.011 0.000 0.195 271 E C 1.674 178.245 176.600 -0.048 0.000 0.991 271 E CA 1.746 58.109 56.400 -0.061 0.000 0.810 271 E CB -0.243 29.396 29.700 -0.102 0.000 0.742 271 E HN 0.693 nan 8.360 nan 0.000 0.466 272 T N -0.997 113.549 114.554 -0.014 0.000 2.674 272 T HA -0.165 4.179 4.350 -0.011 0.000 0.265 272 T C 2.133 176.841 174.700 0.015 0.000 1.039 272 T CA 1.754 63.848 62.100 -0.009 0.000 1.150 272 T CB -0.777 68.116 68.868 0.042 0.000 0.864 272 T HN -0.006 nan 8.240 nan 0.000 0.427 273 T N 1.449 116.033 114.554 0.050 0.000 2.821 273 T HA -0.005 4.339 4.350 -0.011 0.000 0.267 273 T C 2.026 176.759 174.700 0.055 0.000 1.046 273 T CA 1.157 63.302 62.100 0.076 0.000 1.139 273 T CB -0.317 68.605 68.868 0.090 0.000 0.871 273 T HN 0.420 nan 8.240 nan 0.000 0.454 274 R N 1.387 121.898 120.500 0.017 0.000 2.096 274 R HA -0.136 4.197 4.340 -0.011 0.000 0.240 274 R C 2.033 178.358 176.300 0.041 0.000 1.139 274 R CA 1.671 57.777 56.100 0.010 0.000 0.952 274 R CB -0.287 29.996 30.300 -0.029 0.000 0.854 274 R HN 0.299 nan 8.270 nan 0.000 0.436 275 N N 0.152 118.857 118.700 0.009 0.000 2.331 275 N HA -0.071 4.662 4.740 -0.011 0.000 0.180 275 N C 1.719 177.244 175.510 0.026 0.000 1.019 275 N CA 1.256 54.304 53.050 -0.002 0.000 0.881 275 N CB -0.069 38.381 38.487 -0.062 0.000 0.972 275 N HN 0.197 nan 8.380 nan 0.000 0.435 276 S N 1.378 117.105 115.700 0.044 0.000 2.356 276 S HA -0.024 4.439 4.470 -0.011 0.000 0.223 276 S C 2.113 176.834 174.600 0.201 0.000 1.032 276 S CA 0.722 58.971 58.200 0.082 0.000 1.005 276 S CB -0.136 63.116 63.200 0.086 0.000 0.867 276 S HN 0.274 nan 8.310 nan 0.000 0.449 277 I N 1.383 122.101 120.570 0.246 0.000 2.179 277 I HA -0.179 3.985 4.170 -0.011 0.000 0.242 277 I C 2.537 178.915 176.117 0.435 0.000 1.088 277 I CA 1.199 62.721 61.300 0.370 0.000 1.357 277 I CB -0.853 37.241 38.000 0.156 0.000 1.051 277 I HN 0.268 nan 8.210 nan 0.000 0.409 278 T N -0.013 114.732 114.554 0.318 0.000 2.708 278 T HA -0.217 4.127 4.350 -0.011 0.000 0.266 278 T C 1.869 176.569 174.700 0.000 0.000 1.037 278 T CA 1.329 63.594 62.100 0.274 0.000 1.146 278 T CB -0.261 68.729 68.868 0.203 0.000 0.865 278 T HN 0.398 nan 8.240 nan 0.000 0.435 279 Q N 0.133 119.920 119.800 -0.022 0.000 2.297 279 Q HA 0.066 4.400 4.340 -0.011 0.000 0.204 279 Q C 2.689 178.623 176.000 -0.111 0.000 0.962 279 Q CA 0.842 56.578 55.803 -0.111 0.000 0.879 279 Q CB -0.254 28.450 28.738 -0.056 0.000 0.947 279 Q HN 0.598 nan 8.270 nan 0.000 0.462 280 G N 0.989 109.782 108.800 -0.013 0.000 2.418 280 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.217 280 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.217 280 G C 1.363 176.127 174.900 -0.227 0.000 1.158 280 G CA 0.776 45.740 45.100 -0.227 0.000 0.771 280 G HN 0.205 nan 8.290 nan 0.000 0.545 281 M N 0.180 119.896 119.600 0.193 0.000 2.175 281 M HA 0.229 4.703 4.480 -0.011 0.000 0.264 281 M C 2.491 178.743 176.300 -0.079 0.000 1.063 281 M CA 1.174 56.566 55.300 0.154 0.000 1.119 281 M CB -0.343 32.259 32.600 0.003 0.000 1.377 281 M HN 0.205 nan 8.290 nan 0.000 0.415 282 M N -0.839 118.544 119.600 -0.363 0.000 2.108 282 M HA -0.175 4.299 4.480 -0.011 0.000 0.261 282 M C 2.129 178.248 176.300 -0.301 0.000 1.066 282 M CA 1.816 56.821 55.300 -0.493 0.000 1.107 282 M CB -0.606 31.587 32.600 -0.678 0.000 1.356 282 M HN 0.431 nan 8.290 nan 0.000 0.406 283 A N -0.226 122.294 122.820 -0.501 0.000 1.930 283 A HA -0.130 4.184 4.320 -0.011 0.000 0.217 283 A C 1.794 179.020 177.584 -0.597 0.000 1.175 283 A CA 1.362 52.873 52.037 -0.876 0.000 0.627 283 A CB -0.874 16.700 19.000 -2.377 0.000 0.815 283 A HN 0.402 nan 8.150 nan 0.000 0.443 284 F N 0.193 119.894 119.950 -0.416 0.000 2.216 284 F HA -0.042 4.478 4.527 -0.010 0.000 0.300 284 F C 2.681 178.410 175.800 -0.119 0.000 1.085 284 F CA 0.485 58.396 58.000 -0.147 0.000 1.326 284 F CB -0.618 38.193 39.000 -0.316 0.000 1.027 284 F HN 0.269 nan 8.300 nan 0.000 0.497 285 A N -0.681 122.159 122.820 0.034 0.000 1.968 285 A HA -0.142 4.171 4.320 -0.011 0.000 0.217 285 A C 2.031 179.634 177.584 0.032 0.000 1.169 285 A CA 1.548 53.608 52.037 0.039 0.000 0.638 285 A CB -0.518 18.561 19.000 0.132 0.000 0.812 285 A HN 0.274 nan 8.150 nan 0.000 0.446 286 E N -0.259 119.928 120.200 -0.023 0.000 2.371 286 E HA -0.043 4.301 4.350 -0.011 0.000 0.194 286 E C -0.354 176.048 176.600 -0.330 0.000 1.012 286 E CA 0.588 56.895 56.400 -0.155 0.000 0.860 286 E CB -0.184 29.399 29.700 -0.196 0.000 0.811 286 E HN 0.720 nan 8.360 nan 0.000 0.502 287 H N -0.462 118.629 119.070 0.034 0.000 2.348 287 H HA 0.209 4.759 4.556 -0.011 0.000 0.232 287 H C -1.918 173.547 175.328 0.228 0.000 1.419 287 H CA -1.738 54.383 56.048 0.122 0.000 1.416 287 H CB 1.221 31.068 29.762 0.141 0.000 1.510 287 H HN 0.092 nan 8.280 nan 0.000 0.507 288 P HA -0.168 nan 4.420 nan 0.000 0.218 288 P C 0.576 178.058 177.300 0.304 0.000 1.148 288 P CA 1.095 64.373 63.100 0.297 0.000 0.822 288 P CB 0.662 32.477 31.700 0.192 0.000 0.784 289 D N -0.314 120.232 120.400 0.243 0.000 2.178 289 D HA -0.132 4.502 4.640 -0.011 0.000 0.202 289 D C 2.190 178.630 176.300 0.234 0.000 0.974 289 D CA 0.950 55.067 54.000 0.196 0.000 0.841 289 D CB -0.398 40.489 40.800 0.145 0.000 0.953 289 D HN 0.207 nan 8.370 nan 0.000 0.478 290 Q N -0.605 119.397 119.800 0.337 0.000 2.167 290 Q HA -0.112 4.221 4.340 -0.011 0.000 0.202 290 Q C 2.090 178.438 176.000 0.581 0.000 0.970 290 Q CA 0.531 56.572 55.803 0.396 0.000 0.855 290 Q CB -0.368 28.615 28.738 0.408 0.000 0.911 290 Q HN 0.589 nan 8.270 nan 0.000 0.438 291 W N 1.674 123.187 121.300 0.354 0.000 2.418 291 W HA -0.130 4.524 4.660 -0.010 0.000 0.292 291 W C 1.193 177.728 176.519 0.027 0.000 1.213 291 W CA 0.760 58.106 57.345 0.002 0.000 1.283 291 W CB 0.460 29.929 29.460 0.015 0.000 1.119 291 W HN 0.104 nan 8.180 nan 0.000 0.542 292 E N 0.901 121.145 120.200 0.074 0.000 2.110 292 E HA -0.232 4.111 4.350 -0.011 0.000 0.193 292 E C 2.031 178.573 176.600 -0.097 0.000 0.988 292 E CA 1.192 57.538 56.400 -0.090 0.000 0.804 292 E CB -0.895 28.811 29.700 0.011 0.000 0.745 292 E HN 0.329 nan 8.360 nan 0.000 0.458 293 L N 0.143 121.371 121.223 0.009 0.000 2.056 293 L HA -0.158 4.175 4.340 -0.011 0.000 0.207 293 L C 2.367 179.209 176.870 -0.046 0.000 1.078 293 L CA 1.519 56.356 54.840 -0.005 0.000 0.749 293 L CB -0.766 41.325 42.059 0.053 0.000 0.901 293 L HN 0.081 nan 8.230 nan 0.000 0.433 294 Y N 0.574 120.825 120.300 -0.083 0.000 2.128 294 Y HA -0.289 4.255 4.550 -0.010 0.000 0.284 294 Y C 2.411 178.153 175.900 -0.264 0.000 1.154 294 Y CA 2.178 60.209 58.100 -0.115 0.000 1.149 294 Y CB -0.176 38.220 38.460 -0.107 0.000 0.976 294 Y HN 0.169 nan 8.280 nan 0.000 0.505 295 K N 0.104 120.234 120.400 -0.450 0.000 2.152 295 K HA -0.193 4.120 4.320 -0.011 0.000 0.206 295 K C 2.055 178.439 176.600 -0.360 0.000 1.048 295 K CA 1.807 57.789 56.287 -0.510 0.000 0.933 295 K CB -0.121 32.012 32.500 -0.611 0.000 0.721 295 K HN 0.360 nan 8.250 nan 0.000 0.447 296 K N 0.252 120.485 120.400 -0.278 0.000 2.031 296 K HA -0.081 4.233 4.320 -0.011 0.000 0.205 296 K C 1.956 178.435 176.600 -0.202 0.000 1.049 296 K CA 1.660 57.829 56.287 -0.196 0.000 0.939 296 K CB 0.218 32.636 32.500 -0.137 0.000 0.717 296 K HN 0.128 nan 8.250 nan 0.000 0.438 297 V N -2.780 116.994 119.914 -0.232 0.000 3.502 297 V HA 0.251 4.365 4.120 -0.011 0.000 0.288 297 V C -0.358 175.594 176.094 -0.237 0.000 1.461 297 V CA -0.670 61.517 62.300 -0.189 0.000 1.029 297 V CB 0.107 31.861 31.823 -0.115 0.000 0.843 297 V HN 0.188 nan 8.190 nan 0.000 0.438 298 R N -0.051 120.171 120.500 -0.463 0.000 3.188 298 R HA -0.107 4.227 4.340 -0.011 0.000 0.247 298 R C -2.231 173.948 176.300 -0.200 0.000 0.918 298 R CA 0.942 56.687 56.100 -0.592 0.000 0.629 298 R CB -2.670 27.410 30.300 -0.367 0.000 1.087 298 R HN 0.579 nan 8.270 nan 0.000 0.462 299 P HA 0.084 nan 4.420 nan 0.000 0.277 299 P C 0.809 178.156 177.300 0.078 0.000 1.240 299 P CA -0.350 62.753 63.100 0.004 0.000 0.798 299 P CB 0.816 32.528 31.700 0.019 0.000 0.979 300 E N 1.363 121.600 120.200 0.061 0.000 2.204 300 E HA -0.123 4.220 4.350 -0.011 0.000 0.195 300 E C 1.077 177.734 176.600 0.095 0.000 0.990 300 E CA 1.736 58.187 56.400 0.085 0.000 0.821 300 E CB -0.323 29.413 29.700 0.060 0.000 0.750 300 E HN 0.534 nan 8.360 nan 0.000 0.477 301 T N -1.991 112.605 114.554 0.071 0.000 3.085 301 T HA 0.193 4.537 4.350 -0.011 0.000 0.263 301 T C 1.900 176.630 174.700 0.051 0.000 1.127 301 T CA 0.717 62.850 62.100 0.055 0.000 1.103 301 T CB 0.033 68.912 68.868 0.019 0.000 0.921 301 T HN 0.184 nan 8.240 nan 0.000 0.510 302 A N 1.953 124.833 122.820 0.100 0.000 1.873 302 A HA 0.358 4.671 4.320 -0.011 0.000 0.215 302 A C 2.805 180.417 177.584 0.046 0.000 1.186 302 A CA 1.517 53.604 52.037 0.084 0.000 0.616 302 A CB -1.379 17.812 19.000 0.319 0.000 0.823 302 A HN 0.648 nan 8.150 nan 0.000 0.442 303 A N -0.129 122.771 122.820 0.132 0.000 1.908 303 A HA -0.225 4.089 4.320 -0.011 0.000 0.218 303 A C 1.805 179.451 177.584 0.103 0.000 1.181 303 A CA 1.883 54.008 52.037 0.146 0.000 0.627 303 A CB -0.557 18.578 19.000 0.225 0.000 0.818 303 A HN 0.522 nan 8.150 nan 0.000 0.445 304 D N -1.268 119.202 120.400 0.117 0.000 2.234 304 D HA -0.080 4.554 4.640 -0.011 0.000 0.205 304 D C 1.885 178.105 176.300 -0.134 0.000 0.962 304 D CA 1.354 55.407 54.000 0.090 0.000 0.855 304 D CB -0.017 40.953 40.800 0.283 0.000 0.951 304 D HN 0.609 nan 8.370 nan 0.000 0.500 305 E N 1.031 121.168 120.200 -0.106 0.000 2.107 305 E HA -0.063 4.280 4.350 -0.011 0.000 0.191 305 E C 2.117 178.673 176.600 -0.073 0.000 0.982 305 E CA 0.464 56.759 56.400 -0.174 0.000 0.809 305 E CB -0.202 29.300 29.700 -0.330 0.000 0.756 305 E HN 0.226 nan 8.360 nan 0.000 0.459 306 I N -0.356 120.177 120.570 -0.062 0.000 2.208 306 I HA -0.261 3.902 4.170 -0.011 0.000 0.245 306 I C 2.085 178.168 176.117 -0.056 0.000 1.097 306 I CA 0.813 62.102 61.300 -0.018 0.000 1.363 306 I CB -0.122 37.818 38.000 -0.101 0.000 1.051 306 I HN 0.063 nan 8.210 nan 0.000 0.413 307 V N 0.594 120.399 119.914 -0.182 0.000 2.358 307 V HA -0.249 3.865 4.120 -0.011 0.000 0.246 307 V C 2.590 178.416 176.094 -0.447 0.000 1.047 307 V CA 1.751 63.841 62.300 -0.350 0.000 1.035 307 V CB -0.758 30.751 31.823 -0.524 0.000 0.658 307 V HN 0.409 nan 8.190 nan 0.000 0.452 308 R N -0.873 119.276 120.500 -0.585 0.000 2.083 308 R HA -0.232 4.102 4.340 -0.011 0.000 0.237 308 R C 2.330 178.506 176.300 -0.207 0.000 1.137 308 R CA 2.203 58.002 56.100 -0.502 0.000 0.951 308 R CB -0.370 29.602 30.300 -0.547 0.000 0.851 308 R HN 0.682 nan 8.270 nan 0.000 0.434 309 W N 0.805 121.966 121.300 -0.231 0.000 2.358 309 W HA -0.158 4.496 4.660 -0.010 0.000 0.303 309 W C 1.813 178.315 176.519 -0.027 0.000 1.208 309 W CA 1.749 59.078 57.345 -0.027 0.000 1.274 309 W CB -0.181 29.255 29.460 -0.039 0.000 1.138 309 W HN 0.288 nan 8.180 nan 0.000 0.515 310 A N 0.029 122.884 122.820 0.058 0.000 1.930 310 A HA -0.068 4.246 4.320 -0.011 0.000 0.215 310 A C 1.073 178.598 177.584 -0.099 0.000 1.176 310 A CA 1.689 53.704 52.037 -0.038 0.000 0.632 310 A CB -1.271 17.712 19.000 -0.028 0.000 0.819 310 A HN 0.164 nan 8.150 nan 0.000 0.445 311 T N 1.175 115.655 114.554 -0.123 0.000 2.980 311 T HA -0.102 4.241 4.350 -0.011 0.000 0.455 311 T C -1.671 172.952 174.700 -0.128 0.000 0.775 311 T CA 0.826 62.849 62.100 -0.128 0.000 2.318 311 T CB -0.882 67.957 68.868 -0.048 0.000 1.636 311 T HN 0.419 nan 8.240 nan 0.000 0.543 312 P HA 0.050 nan 4.420 nan 0.000 0.221 312 P C 0.502 177.692 177.300 -0.183 0.000 1.150 312 P CA 0.445 63.454 63.100 -0.151 0.000 0.800 312 P CB 0.313 31.937 31.700 -0.126 0.000 0.787 313 V N 0.485 120.291 119.914 -0.179 0.000 2.348 313 V HA 0.064 4.178 4.120 -0.011 0.000 0.270 313 V C 1.467 177.520 176.094 -0.069 0.000 1.037 313 V CA 0.404 62.586 62.300 -0.196 0.000 0.872 313 V CB 0.561 32.170 31.823 -0.357 0.000 1.002 313 V HN 0.045 nan 8.190 nan 0.000 0.464 314 T N 3.561 118.058 114.554 -0.094 0.000 2.821 314 T HA 0.150 4.494 4.350 -0.011 0.000 0.267 314 T C 0.625 175.319 174.700 -0.011 0.000 1.046 314 T CA 1.503 63.600 62.100 -0.005 0.000 1.139 314 T CB 0.145 68.976 68.868 -0.063 0.000 0.871 314 T HN 0.878 nan 8.240 nan 0.000 0.454 315 A N 0.001 122.725 122.820 -0.159 0.000 2.594 315 A HA 0.646 4.959 4.320 -0.011 0.000 0.296 315 A C -1.967 175.375 177.584 -0.403 0.000 1.061 315 A CA -0.760 50.984 52.037 -0.488 0.000 0.689 315 A CB 1.007 19.638 19.000 -0.616 0.000 1.280 315 A HN 0.091 nan 8.150 nan 0.000 0.406 316 F N 0.454 120.107 119.950 -0.494 0.000 2.603 316 F HA 0.646 5.166 4.527 -0.010 0.000 0.317 316 F C 0.387 175.898 175.800 -0.482 0.000 1.066 316 F CA -0.572 57.210 58.000 -0.364 0.000 0.941 316 F CB 2.438 41.364 39.000 -0.124 0.000 1.291 316 F HN 0.821 nan 8.300 nan 0.000 0.472 317 Q N 1.954 121.621 119.800 -0.221 0.000 2.306 317 Q HA 0.835 5.169 4.340 -0.011 0.000 0.269 317 Q C -1.051 174.817 176.000 -0.220 0.000 1.053 317 Q CA -1.151 54.469 55.803 -0.304 0.000 0.879 317 Q CB 2.736 31.232 28.738 -0.403 0.000 1.344 317 Q HN 0.454 nan 8.270 nan 0.000 0.464 318 R N -0.190 120.220 120.500 -0.151 0.000 2.888 318 R HA 0.631 4.964 4.340 -0.011 0.000 0.264 318 R C -1.038 175.280 176.300 0.030 0.000 1.045 318 R CA -0.847 55.229 56.100 -0.041 0.000 0.962 318 R CB 2.093 32.432 30.300 0.066 0.000 1.210 318 R HN 0.819 nan 8.270 nan 0.000 0.479 319 T N 0.536 115.141 114.554 0.085 0.000 2.824 319 T HA 0.518 4.861 4.350 -0.011 0.000 0.282 319 T C -0.445 174.328 174.700 0.122 0.000 0.993 319 T CA -0.614 61.550 62.100 0.107 0.000 0.967 319 T CB 1.868 70.766 68.868 0.050 0.000 0.960 319 T HN 0.622 nan 8.240 nan 0.000 0.441 320 A N 3.005 125.902 122.820 0.130 0.000 2.454 320 A HA 0.416 4.730 4.320 -0.011 0.000 0.260 320 A C 1.108 178.643 177.584 -0.082 0.000 1.106 320 A CA -0.259 51.721 52.037 -0.095 0.000 0.780 320 A CB -0.212 18.776 19.000 -0.019 0.000 1.044 320 A HN 0.979 nan 8.150 nan 0.000 0.498 321 L N 1.697 122.820 121.223 -0.166 0.000 2.509 321 L HA 0.148 4.482 4.340 -0.011 0.000 0.222 321 L C 1.171 178.000 176.870 -0.068 0.000 1.123 321 L CA 0.542 55.332 54.840 -0.082 0.000 0.856 321 L CB -0.465 41.549 42.059 -0.076 0.000 0.985 321 L HN 0.931 nan 8.230 nan 0.000 0.456 322 R N -2.618 117.822 120.500 -0.100 0.000 2.716 322 R HA 0.353 4.686 4.340 -0.011 0.000 0.271 322 R C -1.486 174.794 176.300 -0.032 0.000 1.028 322 R CA -1.024 55.048 56.100 -0.047 0.000 0.883 322 R CB 0.587 30.868 30.300 -0.032 0.000 1.250 322 R HN -0.302 nan 8.270 nan 0.000 0.465 323 D N 0.594 120.997 120.400 0.005 0.000 2.449 323 D HA 0.072 4.706 4.640 -0.011 0.000 0.236 323 D C -1.034 175.306 176.300 0.066 0.000 1.149 323 D CA 0.989 55.007 54.000 0.030 0.000 0.878 323 D CB 0.320 41.127 40.800 0.012 0.000 1.198 323 D HN 0.431 nan 8.370 nan 0.000 0.446 324 Y N -0.095 120.161 120.300 -0.072 0.000 2.482 324 Y HA 0.163 4.706 4.550 -0.011 0.000 0.334 324 Y C -1.018 174.860 175.900 -0.036 0.000 1.091 324 Y CA -0.846 57.216 58.100 -0.065 0.000 1.027 324 Y CB 1.520 39.921 38.460 -0.098 0.000 1.306 324 Y HN 0.309 nan 8.280 nan 0.000 0.446 325 E N 5.967 125.935 120.200 -0.387 0.000 2.146 325 E HA 0.441 4.785 4.350 -0.011 0.000 0.282 325 E C -2.037 174.436 176.600 -0.212 0.000 0.989 325 E CA -0.794 55.466 56.400 -0.233 0.000 0.799 325 E CB 1.069 30.630 29.700 -0.230 0.000 1.088 325 E HN 0.591 nan 8.360 nan 0.000 0.397 326 L N 4.186 125.414 121.223 0.008 0.000 2.342 326 L HA 0.280 4.614 4.340 -0.011 0.000 0.276 326 L C -0.390 176.473 176.870 -0.011 0.000 0.997 326 L CA 0.030 54.920 54.840 0.083 0.000 0.838 326 L CB 1.344 43.491 42.059 0.147 0.000 1.224 326 L HN 0.664 nan 8.230 nan 0.000 0.416 327 S N 4.070 119.767 115.700 -0.006 0.000 3.486 327 S HA -0.149 4.315 4.470 -0.011 0.000 0.371 327 S C 1.222 175.809 174.600 -0.021 0.000 1.001 327 S CA 1.379 59.573 58.200 -0.009 0.000 1.164 327 S CB -1.606 61.599 63.200 0.009 0.000 0.911 327 S HN 1.759 nan 8.310 nan 0.000 0.472 328 G N -2.251 106.524 108.800 -0.042 0.000 2.195 328 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.246 328 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.246 328 G C 0.076 174.942 174.900 -0.058 0.000 0.984 328 G CA -0.072 45.004 45.100 -0.040 0.000 0.633 328 G HN 1.128 nan 8.290 nan 0.000 0.525 329 V N 1.861 121.713 119.914 -0.102 0.000 2.472 329 V HA 0.520 4.634 4.120 -0.011 0.000 0.290 329 V C 0.101 176.063 176.094 -0.221 0.000 1.037 329 V CA -0.766 61.420 62.300 -0.190 0.000 0.908 329 V CB 1.832 33.451 31.823 -0.339 0.000 0.985 329 V HN 0.267 nan 8.190 nan 0.000 0.454 330 Q N 4.274 123.959 119.800 -0.192 0.000 2.490 330 Q HA 0.376 4.710 4.340 -0.011 0.000 0.226 330 Q C -0.448 175.468 176.000 -0.139 0.000 1.132 330 Q CA -0.338 55.394 55.803 -0.118 0.000 0.928 330 Q CB 0.887 29.598 28.738 -0.044 0.000 1.299 330 Q HN 0.468 nan 8.270 nan 0.000 0.528 331 I N 2.205 122.686 120.570 -0.148 0.000 2.575 331 I HA 0.178 4.342 4.170 -0.011 0.000 0.285 331 I C 0.697 176.883 176.117 0.114 0.000 1.085 331 I CA -0.073 61.187 61.300 -0.067 0.000 1.403 331 I CB 0.357 38.384 38.000 0.044 0.000 1.409 331 I HN 0.119 nan 8.210 nan 0.000 0.557 332 K N 4.309 124.836 120.400 0.212 0.000 2.208 332 K HA 0.309 4.623 4.320 -0.011 0.000 0.247 332 K C -0.250 176.428 176.600 0.131 0.000 0.953 332 K CA -1.129 55.240 56.287 0.138 0.000 0.837 332 K CB 1.730 34.300 32.500 0.116 0.000 1.131 332 K HN 0.418 nan 8.250 nan 0.000 0.431 333 K N 0.295 120.738 120.400 0.071 0.000 2.530 333 K HA -0.053 4.261 4.320 -0.011 0.000 0.280 333 K C 0.727 177.375 176.600 0.080 0.000 1.004 333 K CA 1.665 57.982 56.287 0.050 0.000 1.071 333 K CB -0.189 32.329 32.500 0.029 0.000 0.876 333 K HN 0.792 nan 8.250 nan 0.000 0.487 334 G N 2.542 111.392 108.800 0.084 0.000 2.241 334 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.244 334 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.244 334 G C -0.118 174.872 174.900 0.150 0.000 0.998 334 G CA 0.154 45.314 45.100 0.100 0.000 0.621 334 G HN 0.656 nan 8.290 nan 0.000 0.519 335 Q N 0.496 120.425 119.800 0.214 0.000 2.354 335 Q HA 0.554 4.888 4.340 -0.011 0.000 0.244 335 Q C 0.552 176.742 176.000 0.316 0.000 0.969 335 Q CA -0.261 55.737 55.803 0.326 0.000 0.885 335 Q CB 0.789 29.827 28.738 0.500 0.000 1.241 335 Q HN 0.435 nan 8.270 nan 0.000 0.461 336 R N 0.508 121.175 120.500 0.279 0.000 2.459 336 R HA 0.391 4.725 4.340 -0.011 0.000 0.281 336 R C -0.527 175.959 176.300 0.310 0.000 1.050 336 R CA -0.509 55.692 56.100 0.168 0.000 1.055 336 R CB 0.900 31.169 30.300 -0.051 0.000 1.045 336 R HN 0.442 nan 8.270 nan 0.000 0.495 337 V N -0.583 119.446 119.914 0.193 0.000 2.540 337 V HA 0.574 4.688 4.120 -0.011 0.000 0.302 337 V C -0.408 175.636 176.094 -0.083 0.000 1.035 337 V CA -0.872 61.536 62.300 0.179 0.000 0.873 337 V CB 1.988 33.863 31.823 0.087 0.000 0.992 337 V HN 0.387 nan 8.190 nan 0.000 0.428 338 V N 6.081 125.919 119.914 -0.127 0.000 2.357 338 V HA 0.437 4.550 4.120 -0.011 0.000 0.284 338 V C 0.243 175.970 176.094 -0.612 0.000 1.018 338 V CA -0.403 61.564 62.300 -0.555 0.000 0.841 338 V CB 1.545 32.773 31.823 -0.991 0.000 0.991 338 V HN 0.963 nan 8.190 nan 0.000 0.437 339 M N 5.756 124.964 119.600 -0.654 0.000 2.193 339 M HA 0.388 4.861 4.480 -0.011 0.000 0.342 339 M C -0.890 174.866 176.300 -0.907 0.000 1.413 339 M CA 0.079 54.999 55.300 -0.633 0.000 1.191 339 M CB 0.059 32.288 32.600 -0.619 0.000 1.633 339 M HN 0.451 nan 8.290 nan 0.000 0.458 340 F N 3.212 122.942 119.950 -0.366 0.000 2.462 340 F HA 0.173 4.694 4.527 -0.009 0.000 0.354 340 F C 0.529 176.110 175.800 -0.365 0.000 1.192 340 F CA -0.284 57.484 58.000 -0.386 0.000 1.173 340 F CB -0.339 38.427 39.000 -0.389 0.000 1.402 340 F HN 0.487 nan 8.300 nan 0.000 0.595 341 Y N 0.448 120.697 120.300 -0.085 0.000 2.193 341 Y HA -0.280 4.264 4.550 -0.010 0.000 0.285 341 Y C 2.500 178.345 175.900 -0.091 0.000 1.166 341 Y CA 1.309 59.363 58.100 -0.077 0.000 1.181 341 Y CB -0.601 37.801 38.460 -0.096 0.000 0.976 341 Y HN 0.363 nan 8.280 nan 0.000 0.520 342 R N 0.271 120.771 120.500 0.001 0.000 2.120 342 R HA -0.115 4.219 4.340 -0.011 0.000 0.234 342 R C 2.397 178.554 176.300 -0.238 0.000 1.123 342 R CA 1.645 57.694 56.100 -0.085 0.000 0.975 342 R CB -0.808 29.457 30.300 -0.060 0.000 0.866 342 R HN 0.222 nan 8.270 nan 0.000 0.446 343 S N -0.709 114.657 115.700 -0.558 0.000 2.362 343 S HA 0.083 4.547 4.470 -0.011 0.000 0.221 343 S C 1.944 176.517 174.600 -0.044 0.000 1.032 343 S CA 0.810 58.763 58.200 -0.411 0.000 0.973 343 S CB -0.431 62.413 63.200 -0.593 0.000 0.849 343 S HN 0.492 nan 8.310 nan 0.000 0.465 344 A N 1.995 124.810 122.820 -0.008 0.000 1.978 344 A HA -0.083 4.231 4.320 -0.011 0.000 0.220 344 A C 1.819 179.490 177.584 0.145 0.000 1.170 344 A CA 1.714 53.810 52.037 0.098 0.000 0.636 344 A CB -0.827 18.252 19.000 0.130 0.000 0.810 344 A HN 0.596 nan 8.150 nan 0.000 0.448 345 N N -1.317 117.407 118.700 0.041 0.000 2.571 345 N HA 0.024 4.757 4.740 -0.011 0.000 0.189 345 N C -0.081 174.889 175.510 -0.900 0.000 1.154 345 N CA 0.719 53.582 53.050 -0.311 0.000 0.907 345 N CB -0.268 38.045 38.487 -0.289 0.000 0.977 345 N HN 0.559 nan 8.380 nan 0.000 0.449 346 F N -0.568 119.194 119.950 -0.314 0.000 2.764 346 F HA 0.182 4.703 4.527 -0.009 0.000 0.310 346 F C 0.483 176.225 175.800 -0.097 0.000 1.124 346 F CA -0.979 56.776 58.000 -0.409 0.000 1.252 346 F CB 0.484 39.095 39.000 -0.649 0.000 1.010 346 F HN -0.241 nan 8.300 nan 0.000 0.518 347 D N 1.572 122.101 120.400 0.216 0.000 2.363 347 D HA -0.006 4.628 4.640 -0.011 0.000 0.263 347 D C 1.021 177.463 176.300 0.237 0.000 1.258 347 D CA 0.485 54.623 54.000 0.231 0.000 0.907 347 D CB 1.015 41.940 40.800 0.208 0.000 1.107 347 D HN 0.285 nan 8.370 nan 0.000 0.495 348 E N 2.398 122.710 120.200 0.187 0.000 2.268 348 E HA -0.123 4.221 4.350 -0.011 0.000 0.195 348 E C 1.248 177.914 176.600 0.110 0.000 0.995 348 E CA 0.815 57.317 56.400 0.169 0.000 0.836 348 E CB 0.134 29.937 29.700 0.172 0.000 0.763 348 E HN 0.619 nan 8.360 nan 0.000 0.491 349 E N -0.301 119.946 120.200 0.078 0.000 2.427 349 E HA -0.034 4.309 4.350 -0.011 0.000 0.196 349 E C 1.149 177.730 176.600 -0.032 0.000 1.028 349 E CA 0.349 56.766 56.400 0.029 0.000 0.864 349 E CB 0.479 30.195 29.700 0.025 0.000 0.813 349 E HN 0.119 nan 8.360 nan 0.000 0.514 350 V N -0.234 119.632 119.914 -0.079 0.000 3.151 350 V HA 0.087 4.200 4.120 -0.011 0.000 0.241 350 V C 0.112 175.931 176.094 -0.459 0.000 1.173 350 V CA 0.446 62.559 62.300 -0.311 0.000 1.154 350 V CB 0.344 31.867 31.823 -0.499 0.000 0.898 350 V HN 0.013 nan 8.190 nan 0.000 0.473 351 F N 0.764 120.693 119.950 -0.036 0.000 2.436 351 F HA 0.521 5.042 4.527 -0.010 0.000 0.340 351 F C 0.380 176.167 175.800 -0.022 0.000 1.113 351 F CA -0.749 57.219 58.000 -0.053 0.000 1.022 351 F CB 1.168 40.093 39.000 -0.125 0.000 1.128 351 F HN -0.058 nan 8.300 nan 0.000 0.466 352 Q N 3.224 123.104 119.800 0.133 0.000 2.289 352 Q HA 0.044 4.377 4.340 -0.011 0.000 0.273 352 Q C -0.547 175.530 176.000 0.128 0.000 1.029 352 Q CA 0.043 55.910 55.803 0.106 0.000 0.896 352 Q CB 0.331 29.110 28.738 0.068 0.000 1.182 352 Q HN 0.609 nan 8.270 nan 0.000 0.385 353 D N 4.487 124.971 120.400 0.140 0.000 2.803 353 D HA -0.159 4.474 4.640 -0.011 0.000 0.233 353 D C -1.951 174.449 176.300 0.168 0.000 1.182 353 D CA 0.363 54.466 54.000 0.171 0.000 0.726 353 D CB -0.506 40.381 40.800 0.146 0.000 0.987 353 D HN 0.560 nan 8.370 nan 0.000 0.412 354 P HA -0.141 nan 4.420 nan 0.000 0.220 354 P C 1.334 178.593 177.300 -0.069 0.000 1.148 354 P CA 0.781 63.812 63.100 -0.114 0.000 0.803 354 P CB -0.064 31.477 31.700 -0.265 0.000 0.782 355 F N -0.390 119.769 119.950 0.347 0.000 2.769 355 F HA 0.114 4.635 4.527 -0.010 0.000 0.304 355 F C 0.833 176.964 175.800 0.551 0.000 1.158 355 F CA 0.491 58.769 58.000 0.463 0.000 1.398 355 F CB -0.790 38.379 39.000 0.281 0.000 1.094 355 F HN -0.239 nan 8.300 nan 0.000 0.553 356 T N 0.688 115.536 114.554 0.489 0.000 2.779 356 T HA 0.219 4.563 4.350 -0.011 0.000 0.280 356 T C -0.850 173.926 174.700 0.126 0.000 0.987 356 T CA -0.439 61.846 62.100 0.307 0.000 0.966 356 T CB 0.812 69.785 68.868 0.176 0.000 0.933 356 T HN -0.055 nan 8.240 nan 0.000 0.442 357 F N 4.939 124.542 119.950 -0.578 0.000 2.444 357 F HA 0.477 4.998 4.527 -0.010 0.000 0.360 357 F C 0.214 175.670 175.800 -0.573 0.000 1.106 357 F CA -1.088 56.277 58.000 -1.058 0.000 1.170 357 F CB 0.227 37.926 39.000 -2.169 0.000 1.113 357 F HN 0.414 nan 8.300 nan 0.000 0.521 358 N N 7.222 125.471 118.700 -0.752 0.000 2.617 358 N HA 0.140 4.873 4.740 -0.011 0.000 0.263 358 N C 0.523 175.688 175.510 -0.575 0.000 1.074 358 N CA -0.606 52.139 53.050 -0.510 0.000 0.841 358 N CB 0.468 38.818 38.487 -0.228 0.000 1.221 358 N HN 0.699 nan 8.380 nan 0.000 0.529 359 I N 0.261 120.461 120.570 -0.618 0.000 3.241 359 I HA 0.047 4.210 4.170 -0.011 0.000 0.280 359 I C -0.034 175.981 176.117 -0.170 0.000 1.320 359 I CA 0.894 61.941 61.300 -0.421 0.000 1.413 359 I CB 0.004 37.885 38.000 -0.199 0.000 1.060 359 I HN 0.342 nan 8.210 nan 0.000 0.500 360 L N 1.203 122.339 121.223 -0.143 0.000 2.818 360 L HA 0.342 4.676 4.340 -0.011 0.000 0.243 360 L C 0.933 177.768 176.870 -0.059 0.000 1.185 360 L CA -0.386 54.413 54.840 -0.067 0.000 0.988 360 L CB -0.323 41.711 42.059 -0.042 0.000 1.292 360 L HN 0.193 nan 8.230 nan 0.000 0.519 361 R N 2.132 122.579 120.500 -0.089 0.000 2.522 361 R HA 0.070 4.404 4.340 -0.011 0.000 0.284 361 R C -0.443 175.861 176.300 0.007 0.000 1.032 361 R CA 0.427 56.502 56.100 -0.042 0.000 1.049 361 R CB 0.299 30.567 30.300 -0.055 0.000 0.956 361 R HN 0.188 nan 8.270 nan 0.000 0.422 362 N N 3.997 122.709 118.700 0.020 0.000 2.521 362 N HA 0.342 5.075 4.740 -0.011 0.000 0.269 362 N C -2.788 172.734 175.510 0.019 0.000 1.079 362 N CA -1.161 51.905 53.050 0.027 0.000 0.980 362 N CB 1.466 39.962 38.487 0.014 0.000 1.667 362 N HN 0.397 nan 8.380 nan 0.000 0.498 363 P HA 0.353 nan 4.420 nan 0.000 0.274 363 P C -1.015 176.322 177.300 0.062 0.000 1.260 363 P CA -0.322 62.787 63.100 0.014 0.000 0.793 363 P CB 0.436 32.119 31.700 -0.029 0.000 1.048 364 N N 0.660 119.419 118.700 0.097 0.000 2.726 364 N HA 0.170 4.904 4.740 -0.011 0.000 0.253 364 N C -2.575 173.082 175.510 0.245 0.000 1.530 364 N CA -1.332 51.864 53.050 0.244 0.000 0.772 364 N CB 0.514 39.142 38.487 0.235 0.000 1.220 364 N HN 0.152 nan 8.380 nan 0.000 0.508 365 P HA 0.060 nan 4.420 nan 0.000 0.226 365 P C -0.199 177.189 177.300 0.147 0.000 1.758 365 P CA -0.202 62.913 63.100 0.026 0.000 0.896 365 P CB -0.754 30.876 31.700 -0.118 0.000 1.784 366 H N -0.882 118.354 119.070 0.277 0.000 2.671 366 H HA 0.146 4.696 4.556 -0.011 0.000 0.372 366 H C 0.974 176.385 175.328 0.139 0.000 1.227 366 H CA -1.599 54.593 56.048 0.240 0.000 1.426 366 H CB 0.515 30.302 29.762 0.041 0.000 1.480 366 H HN -0.310 nan 8.280 nan 0.000 0.611 367 V N -0.048 119.984 119.914 0.198 0.000 2.940 367 V HA 0.404 4.518 4.120 -0.011 0.000 0.366 367 V C 1.589 177.631 176.094 -0.086 0.000 1.353 367 V CA 0.137 62.480 62.300 0.072 0.000 1.232 367 V CB 0.006 31.924 31.823 0.159 0.000 1.278 367 V HN 0.993 nan 8.190 nan 0.000 0.546 368 G N 0.661 109.551 108.800 0.150 0.000 2.448 368 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.219 368 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.219 368 G C 0.785 175.421 174.900 -0.440 0.000 1.127 368 G CA 0.931 45.888 45.100 -0.238 0.000 0.766 368 G HN 0.580 nan 8.290 nan 0.000 0.552 369 F N 1.344 121.234 119.950 -0.100 0.000 2.645 369 F HA 0.467 4.988 4.527 -0.010 0.000 0.300 369 F C 1.408 176.986 175.800 -0.371 0.000 1.115 369 F CA -0.118 57.719 58.000 -0.271 0.000 1.355 369 F CB 0.148 38.945 39.000 -0.338 0.000 1.026 369 F HN 0.357 nan 8.300 nan 0.000 0.536 370 G N -0.193 108.435 108.800 -0.286 0.000 2.655 370 G HA2 0.135 4.088 3.960 -0.011 0.000 0.680 370 G HA3 0.135 4.088 3.960 -0.011 0.000 0.680 370 G C 0.066 175.036 174.900 0.117 0.000 1.302 370 G CA -0.847 44.144 45.100 -0.182 0.000 0.872 370 G HN 0.556 nan 8.290 nan 0.000 0.540 371 G N -0.337 108.597 108.800 0.223 0.000 2.467 371 G HA2 0.687 4.641 3.960 -0.011 0.000 0.257 371 G HA3 0.687 4.641 3.960 -0.011 0.000 0.257 371 G C 0.843 175.890 174.900 0.246 0.000 1.227 371 G CA 0.982 46.207 45.100 0.208 0.000 0.835 371 G HN 1.951 nan 8.290 nan 0.000 0.556 372 T N -0.085 114.549 114.554 0.132 0.000 2.934 372 T HA 0.004 4.347 4.350 -0.011 0.000 0.306 372 T C 0.899 175.642 174.700 0.072 0.000 1.042 372 T CA -0.572 61.542 62.100 0.024 0.000 1.145 372 T CB 0.534 69.357 68.868 -0.075 0.000 0.982 372 T HN 0.250 nan 8.240 nan 0.000 0.544 373 G N 1.306 110.157 108.800 0.086 0.000 2.345 373 G HA2 -0.044 3.909 3.960 -0.011 0.000 0.285 373 G HA3 -0.044 3.909 3.960 -0.011 0.000 0.285 373 G C -0.414 174.542 174.900 0.094 0.000 1.297 373 G CA -0.719 44.427 45.100 0.076 0.000 0.875 373 G HN 0.062 nan 8.290 nan 0.000 0.506 374 A N -1.127 121.720 122.820 0.045 0.000 1.972 374 A HA 0.056 4.370 4.320 -0.011 0.000 0.219 374 A C 1.488 179.039 177.584 -0.054 0.000 1.169 374 A CA 2.094 54.112 52.037 -0.031 0.000 0.635 374 A CB -0.553 18.343 19.000 -0.173 0.000 0.810 374 A HN 0.636 nan 8.150 nan 0.000 0.446 375 H N -2.984 116.121 119.070 0.059 0.000 2.520 375 H HA 0.119 4.669 4.556 -0.010 0.000 0.284 375 H C -0.422 174.965 175.328 0.099 0.000 1.037 375 H CA -0.557 55.526 56.048 0.059 0.000 1.168 375 H CB -0.301 29.422 29.762 -0.064 0.000 1.497 375 H HN 0.589 nan 8.280 nan 0.000 0.547 376 Y N 1.736 122.102 120.300 0.109 0.000 2.805 376 Y HA -0.121 4.422 4.550 -0.011 0.000 0.337 376 Y C 0.699 176.624 175.900 0.042 0.000 1.252 376 Y CA -0.440 57.705 58.100 0.075 0.000 1.515 376 Y CB 0.363 38.843 38.460 0.033 0.000 1.305 376 Y HN 0.234 nan 8.280 nan 0.000 0.600 377 C N 8.892 127.739 119.300 -0.755 0.000 2.409 377 C HA -0.059 4.395 4.460 -0.011 0.000 0.398 377 C C 1.877 176.623 174.990 -0.407 0.000 1.507 377 C CA 0.053 58.780 59.018 -0.485 0.000 1.460 377 C CB -2.134 25.329 27.740 -0.462 0.000 2.472 377 C HN 1.054 nan 8.230 nan 0.000 0.614 378 I N 4.588 124.977 120.570 -0.301 0.000 2.928 378 I HA 0.103 4.267 4.170 -0.011 0.000 0.266 378 I C 2.025 177.846 176.117 -0.494 0.000 1.234 378 I CA 1.436 62.506 61.300 -0.384 0.000 1.483 378 I CB -0.036 37.642 38.000 -0.537 0.000 1.097 378 I HN 0.922 nan 8.210 nan 0.000 0.455 379 G N -0.367 108.187 108.800 -0.410 0.000 3.233 379 G HA2 0.135 4.089 3.960 -0.011 0.000 0.227 379 G HA3 0.135 4.089 3.960 -0.011 0.000 0.227 379 G C 1.492 176.296 174.900 -0.160 0.000 1.175 379 G CA 0.484 45.494 45.100 -0.150 0.000 0.781 379 G HN 0.444 nan 8.290 nan 0.000 0.542 380 A N 1.606 124.185 122.820 -0.402 0.000 1.877 380 A HA -0.106 4.208 4.320 -0.011 0.000 0.216 380 A C 2.290 179.655 177.584 -0.366 0.000 1.186 380 A CA 1.579 53.100 52.037 -0.861 0.000 0.620 380 A CB -0.304 17.947 19.000 -1.250 0.000 0.822 380 A HN 0.325 nan 8.150 nan 0.000 0.443 381 N N -0.269 118.357 118.700 -0.124 0.000 2.188 381 N HA -0.117 4.617 4.740 -0.011 0.000 0.184 381 N C 1.556 177.117 175.510 0.085 0.000 1.018 381 N CA 1.316 54.377 53.050 0.019 0.000 0.858 381 N CB -0.503 38.023 38.487 0.066 0.000 0.989 381 N HN 0.401 nan 8.380 nan 0.000 0.426 382 L N 1.184 122.479 121.223 0.120 0.000 2.046 382 L HA 0.002 4.336 4.340 -0.011 0.000 0.208 382 L C 2.067 179.026 176.870 0.148 0.000 1.077 382 L CA 1.396 56.329 54.840 0.156 0.000 0.747 382 L CB -0.950 41.240 42.059 0.218 0.000 0.896 382 L HN 0.106 nan 8.230 nan 0.000 0.432 383 A N -0.458 122.446 122.820 0.141 0.000 1.873 383 A HA -0.197 4.117 4.320 -0.011 0.000 0.215 383 A C 2.412 180.141 177.584 0.243 0.000 1.186 383 A CA 1.623 53.786 52.037 0.210 0.000 0.616 383 A CB -0.511 18.686 19.000 0.329 0.000 0.823 383 A HN 0.477 nan 8.150 nan 0.000 0.442 384 R N -1.254 119.388 120.500 0.237 0.000 2.105 384 R HA -0.134 4.200 4.340 -0.011 0.000 0.239 384 R C 2.332 178.767 176.300 0.225 0.000 1.135 384 R CA 1.726 57.980 56.100 0.257 0.000 0.967 384 R CB -0.419 30.017 30.300 0.227 0.000 0.861 384 R HN 0.712 nan 8.270 nan 0.000 0.442 385 M N 0.292 120.006 119.600 0.190 0.000 2.099 385 M HA -0.148 4.326 4.480 -0.011 0.000 0.262 385 M C 1.655 178.058 176.300 0.173 0.000 1.067 385 M CA 1.801 57.214 55.300 0.187 0.000 1.124 385 M CB -0.044 32.662 32.600 0.176 0.000 1.353 385 M HN 0.029 nan 8.290 nan 0.000 0.410 386 T N 1.441 116.089 114.554 0.156 0.000 2.684 386 T HA -0.152 4.191 4.350 -0.011 0.000 0.267 386 T C 1.713 176.510 174.700 0.162 0.000 1.036 386 T CA 1.955 64.130 62.100 0.126 0.000 1.148 386 T CB -0.508 68.427 68.868 0.111 0.000 0.863 386 T HN 0.424 nan 8.240 nan 0.000 0.436 387 I N 1.446 122.155 120.570 0.231 0.000 2.163 387 I HA -0.210 3.953 4.170 -0.011 0.000 0.243 387 I C 2.522 178.897 176.117 0.429 0.000 1.085 387 I CA 1.035 62.546 61.300 0.351 0.000 1.347 387 I CB -0.392 37.825 38.000 0.361 0.000 1.044 387 I HN 0.182 nan 8.210 nan 0.000 0.408 388 N N 0.827 119.733 118.700 0.344 0.000 2.120 388 N HA -0.128 4.606 4.740 -0.011 0.000 0.188 388 N C 1.962 177.668 175.510 0.326 0.000 1.024 388 N CA 1.314 54.584 53.050 0.367 0.000 0.852 388 N CB -0.381 38.281 38.487 0.291 0.000 1.003 388 N HN 0.315 nan 8.380 nan 0.000 0.424 389 L N 0.041 121.394 121.223 0.217 0.000 2.017 389 L HA -0.129 4.204 4.340 -0.011 0.000 0.208 389 L C 2.250 179.194 176.870 0.123 0.000 1.073 389 L CA 0.705 55.625 54.840 0.133 0.000 0.745 389 L CB -0.340 41.741 42.059 0.037 0.000 0.894 389 L HN 0.081 nan 8.230 nan 0.000 0.432 390 I N -0.707 119.911 120.570 0.081 0.000 2.252 390 I HA -0.260 3.904 4.170 -0.011 0.000 0.245 390 I C 2.153 178.244 176.117 -0.044 0.000 1.102 390 I CA 1.553 62.825 61.300 -0.047 0.000 1.385 390 I CB -0.202 37.696 38.000 -0.169 0.000 1.064 390 I HN -0.021 nan 8.210 nan 0.000 0.414 391 F N 0.750 120.844 119.950 0.240 0.000 2.234 391 F HA -0.164 4.356 4.527 -0.011 0.000 0.299 391 F C 2.432 178.483 175.800 0.419 0.000 1.087 391 F CA 1.260 59.440 58.000 0.300 0.000 1.340 391 F CB -0.911 38.191 39.000 0.170 0.000 1.031 391 F HN 0.162 nan 8.300 nan 0.000 0.500 392 N N 0.230 119.237 118.700 0.511 0.000 2.120 392 N HA -0.161 4.573 4.740 -0.011 0.000 0.188 392 N C 2.064 177.743 175.510 0.283 0.000 1.024 392 N CA 1.378 54.654 53.050 0.376 0.000 0.852 392 N CB -0.396 38.247 38.487 0.260 0.000 1.003 392 N HN 0.286 nan 8.380 nan 0.000 0.424 393 A N 0.852 123.813 122.820 0.235 0.000 1.898 393 A HA -0.046 4.267 4.320 -0.011 0.000 0.216 393 A C 2.546 180.298 177.584 0.280 0.000 1.181 393 A CA 1.006 53.184 52.037 0.235 0.000 0.620 393 A CB -0.655 18.413 19.000 0.113 0.000 0.819 393 A HN 0.095 nan 8.150 nan 0.000 0.442 394 V N -0.099 119.970 119.914 0.259 0.000 2.343 394 V HA -0.239 3.875 4.120 -0.011 0.000 0.247 394 V C 3.055 179.424 176.094 0.457 0.000 1.051 394 V CA 1.883 64.382 62.300 0.332 0.000 1.036 394 V CB -1.159 30.865 31.823 0.334 0.000 0.654 394 V HN 0.604 nan 8.190 nan 0.000 0.451 395 A N -0.336 122.778 122.820 0.491 0.000 1.978 395 A HA -0.254 4.060 4.320 -0.011 0.000 0.220 395 A C 1.959 179.610 177.584 0.111 0.000 1.170 395 A CA 2.103 54.281 52.037 0.235 0.000 0.636 395 A CB -0.507 18.556 19.000 0.104 0.000 0.810 395 A HN 0.550 nan 8.150 nan 0.000 0.448 396 D N -1.835 118.636 120.400 0.118 0.000 2.213 396 D HA -0.021 4.613 4.640 -0.011 0.000 0.205 396 D C 1.571 177.782 176.300 -0.149 0.000 0.961 396 D CA 1.012 54.978 54.000 -0.057 0.000 0.853 396 D CB -0.167 40.577 40.800 -0.093 0.000 0.967 396 D HN 0.645 nan 8.370 nan 0.000 0.496 397 H N -1.133 117.988 119.070 0.086 0.000 2.788 397 H HA 0.194 4.744 4.556 -0.011 0.000 0.262 397 H C 0.731 176.114 175.328 0.091 0.000 0.968 397 H CA 0.404 56.489 56.048 0.061 0.000 1.218 397 H CB 1.080 30.855 29.762 0.022 0.000 1.443 397 H HN 0.099 nan 8.280 nan 0.000 0.478 398 M N 0.717 120.477 119.600 0.266 0.000 3.053 398 M HA 0.314 4.787 4.480 -0.011 0.000 0.293 398 M C -2.816 173.692 176.300 0.347 0.000 1.470 398 M CA -1.625 53.835 55.300 0.266 0.000 0.582 398 M CB 1.292 34.056 32.600 0.273 0.000 1.435 398 M HN -0.235 nan 8.290 nan 0.000 0.451 399 P HA -0.061 nan 4.420 nan 0.000 0.225 399 P C -0.127 177.431 177.300 0.429 0.000 1.148 399 P CA 1.191 64.487 63.100 0.327 0.000 0.779 399 P CB 0.175 31.925 31.700 0.085 0.000 0.780 400 D N 0.028 120.608 120.400 0.299 0.000 2.559 400 D HA 0.142 4.776 4.640 -0.011 0.000 0.234 400 D C 0.821 177.236 176.300 0.193 0.000 1.226 400 D CA -0.293 53.855 54.000 0.247 0.000 0.830 400 D CB -0.267 40.620 40.800 0.146 0.000 1.028 400 D HN 0.273 nan 8.370 nan 0.000 0.492 401 L N -1.283 120.068 121.223 0.215 0.000 2.483 401 L HA 0.354 4.688 4.340 -0.011 0.000 0.276 401 L C -0.187 176.668 176.870 -0.024 0.000 1.213 401 L CA 0.045 54.940 54.840 0.091 0.000 0.843 401 L CB 0.580 42.724 42.059 0.142 0.000 1.107 401 L HN -0.298 nan 8.230 nan 0.000 0.487 402 K N 2.616 122.948 120.400 -0.113 0.000 2.498 402 K HA 0.525 4.839 4.320 -0.011 0.000 0.254 402 K C -2.697 173.746 176.600 -0.263 0.000 0.933 402 K CA -1.792 54.415 56.287 -0.133 0.000 0.806 402 K CB 2.297 34.760 32.500 -0.062 0.000 1.301 402 K HN 0.461 nan 8.250 nan 0.000 0.432 403 P HA 0.171 nan 4.420 nan 0.000 0.272 403 P C -0.053 177.117 177.300 -0.217 0.000 1.223 403 P CA -0.129 62.754 63.100 -0.363 0.000 0.784 403 P CB 0.888 32.561 31.700 -0.045 0.000 0.923 404 I N -0.343 120.078 120.570 -0.249 0.000 3.039 404 I HA -0.001 4.163 4.170 -0.011 0.000 0.270 404 I C 1.124 177.206 176.117 -0.058 0.000 1.150 404 I CA 0.870 62.085 61.300 -0.141 0.000 1.448 404 I CB 0.209 38.109 38.000 -0.166 0.000 1.197 404 I HN 0.446 nan 8.210 nan 0.000 0.450 405 S N -0.137 115.553 115.700 -0.017 0.000 2.688 405 S HA 0.760 5.224 4.470 -0.011 0.000 0.275 405 S C -0.547 174.176 174.600 0.206 0.000 1.175 405 S CA -0.876 57.363 58.200 0.064 0.000 0.818 405 S CB 1.442 64.665 63.200 0.039 0.000 1.157 405 S HN 0.076 nan 8.310 nan 0.000 0.482 406 A N 1.249 124.168 122.820 0.164 0.000 2.407 406 A HA 0.685 4.999 4.320 -0.011 0.000 0.248 406 A C -2.588 175.123 177.584 0.212 0.000 1.082 406 A CA -1.287 50.849 52.037 0.164 0.000 0.785 406 A CB -1.129 17.910 19.000 0.066 0.000 1.020 406 A HN 0.619 nan 8.150 nan 0.000 0.489 407 P HA 0.160 nan 4.420 nan 0.000 0.266 407 P C -0.713 176.607 177.300 0.033 0.000 1.195 407 P CA 0.174 63.264 63.100 -0.016 0.000 0.768 407 P CB 0.375 31.854 31.700 -0.369 0.000 0.838 408 E N 2.696 122.951 120.200 0.092 0.000 2.115 408 E HA 0.235 4.579 4.350 -0.011 0.000 0.282 408 E C 0.011 176.626 176.600 0.026 0.000 0.987 408 E CA -0.511 55.934 56.400 0.076 0.000 0.797 408 E CB 0.914 30.710 29.700 0.160 0.000 1.086 408 E HN 0.280 nan 8.360 nan 0.000 0.397 409 R N 1.649 122.149 120.500 0.000 0.000 2.560 409 R HA 0.305 4.638 4.340 -0.011 0.000 0.270 409 R C -0.214 176.087 176.300 0.001 0.000 1.074 409 R CA -0.881 55.210 56.100 -0.015 0.000 1.140 409 R CB 0.646 30.934 30.300 -0.019 0.000 1.073 409 R HN 0.326 nan 8.270 nan 0.000 0.527 410 L N 1.524 122.741 121.223 -0.010 0.000 2.326 410 L HA 0.217 4.551 4.340 -0.011 0.000 0.278 410 L C 0.138 177.011 176.870 0.004 0.000 1.092 410 L CA 0.073 54.916 54.840 0.005 0.000 0.810 410 L CB 0.881 42.916 42.059 -0.040 0.000 1.153 410 L HN 0.425 nan 8.230 nan 0.000 0.439 411 R N 3.563 124.078 120.500 0.025 0.000 2.325 411 R HA 0.370 4.703 4.340 -0.011 0.000 0.323 411 R C -0.977 175.324 176.300 0.001 0.000 1.177 411 R CA 0.149 56.267 56.100 0.030 0.000 1.018 411 R CB -0.018 30.304 30.300 0.037 0.000 1.070 411 R HN 0.758 nan 8.270 nan 0.000 0.495 412 S N 1.586 117.261 115.700 -0.041 0.000 2.536 412 S HA 0.421 4.885 4.470 -0.011 0.000 0.271 412 S C 0.314 174.816 174.600 -0.162 0.000 1.134 412 S CA -0.496 57.613 58.200 -0.152 0.000 0.897 412 S CB 1.731 64.694 63.200 -0.394 0.000 1.094 412 S HN 0.632 nan 8.310 nan 0.000 0.473 413 G N 2.289 111.041 108.800 -0.080 0.000 3.189 413 G HA2 0.228 4.182 3.960 -0.011 0.000 0.225 413 G HA3 0.228 4.182 3.960 -0.011 0.000 0.225 413 G C 0.701 175.516 174.900 -0.141 0.000 1.159 413 G CA 0.238 45.298 45.100 -0.068 0.000 0.763 413 G HN 0.828 nan 8.290 nan 0.000 0.549 414 W N -1.111 119.985 121.300 -0.340 0.000 2.396 414 W HA 0.429 5.082 4.660 -0.011 0.000 0.216 414 W C -0.794 175.536 176.519 -0.316 0.000 0.949 414 W CA -0.418 56.728 57.345 -0.332 0.000 1.168 414 W CB 0.210 29.514 29.460 -0.261 0.000 0.829 414 W HN -0.192 nan 8.180 nan 0.000 0.663 415 L N 3.493 124.004 121.223 -1.186 0.000 2.307 415 L HA 0.306 4.639 4.340 -0.011 0.000 0.282 415 L C 0.025 176.567 176.870 -0.546 0.000 1.051 415 L CA -0.479 53.778 54.840 -0.971 0.000 0.804 415 L CB 1.048 42.374 42.059 -1.222 0.000 1.197 415 L HN -0.199 nan 8.230 nan 0.000 0.431 416 N N 2.329 120.813 118.700 -0.361 0.000 2.801 416 N HA 0.328 5.062 4.740 -0.011 0.000 0.235 416 N C -0.386 175.017 175.510 -0.179 0.000 1.069 416 N CA -0.225 52.696 53.050 -0.214 0.000 0.946 416 N CB 0.953 39.358 38.487 -0.138 0.000 1.212 416 N HN 0.670 nan 8.380 nan 0.000 0.509 417 G N 1.992 110.689 108.800 -0.172 0.000 2.417 417 G HA2 0.611 4.564 3.960 -0.011 0.000 0.334 417 G HA3 0.611 4.564 3.960 -0.011 0.000 0.334 417 G C -0.805 174.040 174.900 -0.091 0.000 1.150 417 G CA -0.500 44.518 45.100 -0.137 0.000 0.923 417 G HN 0.438 nan 8.290 nan 0.000 0.485 418 I N 1.454 121.978 120.570 -0.077 0.000 2.410 418 I HA 0.284 4.447 4.170 -0.011 0.000 0.286 418 I C 0.763 176.850 176.117 -0.051 0.000 1.009 418 I CA -0.706 60.559 61.300 -0.057 0.000 1.111 418 I CB 1.721 39.684 38.000 -0.063 0.000 1.262 418 I HN 0.652 nan 8.210 nan 0.000 0.443 419 K N 4.322 124.679 120.400 -0.072 0.000 2.076 419 K HA 0.064 4.378 4.320 -0.011 0.000 0.204 419 K C -0.003 176.290 176.600 -0.512 0.000 1.051 419 K CA 0.943 57.078 56.287 -0.254 0.000 0.949 419 K CB 0.237 32.611 32.500 -0.209 0.000 0.726 419 K HN 0.527 nan 8.250 nan 0.000 0.443 420 H N -2.381 116.780 119.070 0.152 0.000 3.046 420 H HA 0.187 4.737 4.556 -0.011 0.000 0.361 420 H C -1.811 173.691 175.328 0.289 0.000 1.235 420 H CA -0.841 55.324 56.048 0.194 0.000 1.146 420 H CB 1.614 31.458 29.762 0.137 0.000 1.859 420 H HN 0.048 nan 8.280 nan 0.000 0.548 421 W N 2.823 124.244 121.300 0.202 0.000 3.268 421 W HA 0.232 4.885 4.660 -0.011 0.000 0.330 421 W C -1.220 175.354 176.519 0.092 0.000 1.074 421 W CA -0.572 56.837 57.345 0.107 0.000 1.263 421 W CB 1.094 30.594 29.460 0.066 0.000 1.250 421 W HN 0.492 nan 8.180 nan 0.000 0.425 422 Q N 3.804 123.583 119.800 -0.035 0.000 2.288 422 Q HA 0.583 4.916 4.340 -0.011 0.000 0.258 422 Q C -1.354 174.330 176.000 -0.527 0.000 0.957 422 Q CA -0.026 55.652 55.803 -0.207 0.000 0.919 422 Q CB 1.554 30.229 28.738 -0.105 0.000 1.185 422 Q HN 0.411 nan 8.270 nan 0.000 0.408 423 V N 3.425 122.991 119.914 -0.581 0.000 2.876 423 V HA 0.479 4.593 4.120 -0.011 0.000 0.312 423 V C -1.701 173.970 176.094 -0.706 0.000 1.085 423 V CA -0.890 60.965 62.300 -0.742 0.000 0.945 423 V CB 2.356 33.662 31.823 -0.860 0.000 1.017 423 V HN 0.921 nan 8.190 nan 0.000 0.428 424 D N 4.159 124.255 120.400 -0.506 0.000 2.359 424 D HA 0.297 4.930 4.640 -0.011 0.000 0.230 424 D C 0.175 176.303 176.300 -0.287 0.000 1.118 424 D CA 0.011 53.797 54.000 -0.357 0.000 0.844 424 D CB 0.982 41.669 40.800 -0.190 0.000 1.059 424 D HN 0.513 nan 8.370 nan 0.000 0.493 425 Y N 1.442 121.729 120.300 -0.021 0.000 2.373 425 Y HA -0.074 4.470 4.550 -0.010 0.000 0.293 425 Y C 2.593 178.519 175.900 0.043 0.000 1.129 425 Y CA 1.380 59.493 58.100 0.022 0.000 1.226 425 Y CB -0.450 38.031 38.460 0.036 0.000 1.000 425 Y HN 0.514 nan 8.280 nan 0.000 0.549 426 T N -3.025 111.619 114.554 0.149 0.000 3.057 426 T HA 0.412 4.756 4.350 -0.011 0.000 0.254 426 T C 1.346 176.093 174.700 0.078 0.000 1.094 426 T CA 0.379 62.548 62.100 0.115 0.000 1.088 426 T CB -0.595 68.323 68.868 0.083 0.000 0.934 426 T HN 0.466 nan 8.240 nan 0.000 0.497 427 G N 0.000 108.827 108.800 0.045 0.000 5.446 427 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 427 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 427 G CA 0.000 45.115 45.100 0.025 0.000 0.502 427 G HN 0.000 nan 8.290 nan 0.000 0.925