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 1p4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFDILCKTP PKVLVRQFVE RFERPSGEKI ASCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYNGQX XXSDITDIVS SLQLQFESXX XXXXGNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGNSSSNKQE YQLLKDNLVR SYNKALKKNA PYPIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNFS DKXXXXXXXX XXXXQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQLK GSAEGSIRYP DATA SEQUENCE AWNGIISQEV LDYLSSYINR R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.262 63.200 0.104 0.000 0.593 3 Q N -0.139 119.724 119.800 0.105 0.000 2.030 3 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 3 Q C 1.604 177.616 176.000 0.019 0.000 0.986 3 Q CA 2.019 57.884 55.803 0.104 0.000 0.843 3 Q CB -0.331 28.539 28.738 0.221 0.000 0.904 3 Q HN 0.697 nan 8.270 nan 0.000 0.420 4 F N 2.260 122.147 119.950 -0.106 0.000 2.154 4 F HA -0.253 4.274 4.527 0.001 0.000 0.301 4 F C 1.602 177.233 175.800 -0.281 0.000 1.087 4 F CA 1.571 59.341 58.000 -0.383 0.000 1.274 4 F CB -0.150 38.696 39.000 -0.257 0.000 1.009 4 F HN 0.065 nan 8.300 nan 0.000 0.485 5 D N 0.487 120.779 120.400 -0.180 0.000 2.117 5 D HA -0.180 4.460 4.640 0.001 0.000 0.197 5 D C 2.474 178.605 176.300 -0.282 0.000 0.987 5 D CA 1.812 55.670 54.000 -0.238 0.000 0.829 5 D CB -0.401 40.355 40.800 -0.073 0.000 0.961 5 D HN 0.368 nan 8.370 nan 0.000 0.460 6 I N 0.506 120.952 120.570 -0.207 0.000 2.286 6 I HA -0.230 3.941 4.170 0.001 0.000 0.248 6 I C 2.435 178.389 176.117 -0.271 0.000 1.115 6 I CA 0.365 61.555 61.300 -0.183 0.000 1.392 6 I CB -0.167 37.768 38.000 -0.108 0.000 1.065 6 I HN -0.015 nan 8.210 nan 0.000 0.418 7 L N 0.752 121.741 121.223 -0.390 0.000 1.989 7 L HA -0.242 4.099 4.340 0.001 0.000 0.211 7 L C 2.569 179.130 176.870 -0.515 0.000 1.071 7 L CA 1.990 56.535 54.840 -0.491 0.000 0.749 7 L CB -0.564 41.073 42.059 -0.702 0.000 0.890 7 L HN 0.291 nan 8.230 nan 0.000 0.431 8 C N -0.208 118.721 119.300 -0.618 0.000 2.419 8 C HA -0.093 4.367 4.460 0.001 0.000 0.281 8 C C 2.589 177.401 174.990 -0.297 0.000 1.336 8 C CA 0.466 59.195 59.018 -0.482 0.000 1.770 8 C CB -1.077 26.336 27.740 -0.546 0.000 1.929 8 C HN 0.462 nan 8.230 nan 0.000 0.509 9 K N 0.243 120.485 120.400 -0.263 0.000 2.243 9 K HA 0.017 4.338 4.320 0.001 0.000 0.201 9 K C 0.768 177.273 176.600 -0.159 0.000 1.051 9 K CA 0.602 56.784 56.287 -0.176 0.000 0.970 9 K CB -0.588 31.826 32.500 -0.144 0.000 0.755 9 K HN 0.409 nan 8.250 nan 0.000 0.465 10 T N 4.447 118.883 114.554 -0.196 0.000 2.814 10 T HA 0.188 4.539 4.350 0.001 0.000 0.297 10 T C -2.500 172.096 174.700 -0.173 0.000 0.956 10 T CA -1.220 60.775 62.100 -0.174 0.000 1.123 10 T CB 1.178 69.927 68.868 -0.199 0.000 0.902 10 T HN -0.068 nan 8.240 nan 0.000 0.528 11 P HA 0.171 nan 4.420 nan 0.000 0.271 11 P C -1.876 175.373 177.300 -0.086 0.000 1.216 11 P CA -1.421 61.629 63.100 -0.084 0.000 0.771 11 P CB 0.346 32.015 31.700 -0.052 0.000 0.864 12 P HA -0.292 nan 4.420 nan 0.000 0.216 12 P C 1.416 178.724 177.300 0.014 0.000 1.167 12 P CA 2.178 65.279 63.100 0.002 0.000 0.914 12 P CB -0.218 31.533 31.700 0.084 0.000 0.793 13 K N -0.536 119.874 120.400 0.017 0.000 2.113 13 K HA -0.130 4.191 4.320 0.001 0.000 0.208 13 K C 1.721 178.329 176.600 0.014 0.000 1.047 13 K CA 1.827 58.127 56.287 0.022 0.000 0.928 13 K CB -1.337 31.173 32.500 0.016 0.000 0.716 13 K HN 0.015 nan 8.250 nan 0.000 0.446 14 V N 1.987 121.895 119.914 -0.011 0.000 2.358 14 V HA -0.200 3.921 4.120 0.001 0.000 0.246 14 V C 2.465 178.552 176.094 -0.012 0.000 1.047 14 V CA 1.454 63.745 62.300 -0.015 0.000 1.035 14 V CB -0.495 31.305 31.823 -0.038 0.000 0.658 14 V HN 0.287 nan 8.190 nan 0.000 0.452 15 L N -0.177 121.017 121.223 -0.048 0.000 1.989 15 L HA -0.181 4.159 4.340 0.001 0.000 0.211 15 L C 2.502 179.407 176.870 0.058 0.000 1.071 15 L CA 1.495 56.304 54.840 -0.052 0.000 0.749 15 L CB -0.755 41.183 42.059 -0.202 0.000 0.890 15 L HN 0.202 nan 8.230 nan 0.000 0.431 16 V N -0.361 119.598 119.914 0.075 0.000 2.469 16 V HA -0.300 3.820 4.120 0.001 0.000 0.251 16 V C 2.593 178.776 176.094 0.149 0.000 1.064 16 V CA 1.851 64.230 62.300 0.131 0.000 1.066 16 V CB -0.756 31.125 31.823 0.098 0.000 0.667 16 V HN 0.399 nan 8.190 nan 0.000 0.461 17 R N 0.430 120.984 120.500 0.091 0.000 2.082 17 R HA -0.166 4.174 4.340 0.001 0.000 0.228 17 R C 2.474 178.827 176.300 0.089 0.000 1.140 17 R CA 1.887 58.030 56.100 0.072 0.000 0.920 17 R CB -0.510 29.814 30.300 0.039 0.000 0.828 17 R HN 0.582 nan 8.270 nan 0.000 0.430 18 Q N -0.837 119.012 119.800 0.081 0.000 2.217 18 Q HA -0.241 4.100 4.340 0.001 0.000 0.209 18 Q C 1.960 178.046 176.000 0.143 0.000 0.988 18 Q CA 1.814 57.666 55.803 0.082 0.000 0.878 18 Q CB -0.335 28.439 28.738 0.061 0.000 0.909 18 Q HN 0.334 nan 8.270 nan 0.000 0.424 19 F N 0.663 120.639 119.950 0.042 0.000 2.113 19 F HA -0.160 4.368 4.527 0.001 0.000 0.297 19 F C 2.042 177.936 175.800 0.156 0.000 1.103 19 F CA 0.928 58.983 58.000 0.092 0.000 1.248 19 F CB -0.323 38.711 39.000 0.057 0.000 0.999 19 F HN -0.213 nan 8.300 nan 0.000 0.475 20 V N 0.692 120.642 119.914 0.060 0.000 2.332 20 V HA -0.316 3.805 4.120 0.001 0.000 0.248 20 V C 2.278 178.381 176.094 0.015 0.000 1.055 20 V CA 2.306 64.584 62.300 -0.036 0.000 1.038 20 V CB -0.801 31.041 31.823 0.033 0.000 0.651 20 V HN 0.346 nan 8.190 nan 0.000 0.450 21 E N -0.057 120.156 120.200 0.021 0.000 2.097 21 E HA -0.279 4.072 4.350 0.001 0.000 0.196 21 E C 2.398 178.973 176.600 -0.043 0.000 1.000 21 E CA 1.457 57.859 56.400 0.003 0.000 0.804 21 E CB -0.256 29.445 29.700 0.002 0.000 0.740 21 E HN 0.558 nan 8.360 nan 0.000 0.454 22 R N -0.318 120.124 120.500 -0.097 0.000 2.170 22 R HA -0.146 4.194 4.340 0.001 0.000 0.242 22 R C 1.391 177.379 176.300 -0.520 0.000 1.145 22 R CA 1.065 56.977 56.100 -0.314 0.000 0.984 22 R CB -0.167 29.862 30.300 -0.453 0.000 0.869 22 R HN 0.183 nan 8.270 nan 0.000 0.455 23 F N 0.008 119.738 119.950 -0.366 0.000 2.695 23 F HA 0.172 4.699 4.527 0.001 0.000 0.303 23 F C 1.645 177.406 175.800 -0.065 0.000 1.091 23 F CA -0.036 57.764 58.000 -0.333 0.000 1.300 23 F CB 0.238 38.889 39.000 -0.582 0.000 1.071 23 F HN -0.049 nan 8.300 nan 0.000 0.578 24 E N 0.034 120.280 120.200 0.077 0.000 2.102 24 E HA 0.067 4.417 4.350 0.001 0.000 0.190 24 E C 0.945 177.583 176.600 0.063 0.000 0.971 24 E CA 0.485 56.937 56.400 0.086 0.000 0.821 24 E CB 0.205 29.936 29.700 0.052 0.000 0.777 24 E HN 0.004 nan 8.360 nan 0.000 0.460 25 R N 1.462 121.970 120.500 0.013 0.000 3.050 25 R HA 0.229 4.570 4.340 0.001 0.000 0.275 25 R C -2.589 173.695 176.300 -0.026 0.000 1.373 25 R CA -2.205 53.897 56.100 0.004 0.000 1.612 25 R CB 0.364 30.658 30.300 -0.010 0.000 1.218 25 R HN -0.001 nan 8.270 nan 0.000 0.621 26 P HA -0.128 nan 4.420 nan 0.000 0.227 26 P C -0.336 176.946 177.300 -0.030 0.000 1.036 26 P CA 0.945 64.045 63.100 0.001 0.000 1.080 26 P CB 0.113 31.923 31.700 0.184 0.000 1.046 27 S N 2.359 117.987 115.700 -0.119 0.000 2.500 27 S HA 0.547 5.017 4.470 0.001 0.000 0.301 27 S C 1.712 176.269 174.600 -0.073 0.000 1.092 27 S CA -0.225 57.936 58.200 -0.065 0.000 1.030 27 S CB 1.137 64.299 63.200 -0.064 0.000 1.031 27 S HN 0.359 nan 8.310 nan 0.000 0.483 28 G N 2.702 111.537 108.800 0.060 0.000 2.440 28 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 28 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 28 G C 1.001 175.965 174.900 0.107 0.000 1.154 28 G CA 0.833 46.048 45.100 0.192 0.000 0.767 28 G HN 0.846 nan 8.290 nan 0.000 0.552 29 E N 0.221 120.445 120.200 0.039 0.000 2.204 29 E HA -0.095 4.256 4.350 0.001 0.000 0.195 29 E C 2.408 178.992 176.600 -0.027 0.000 0.990 29 E CA 0.860 57.270 56.400 0.018 0.000 0.821 29 E CB -0.017 29.688 29.700 0.008 0.000 0.750 29 E HN 0.442 nan 8.360 nan 0.000 0.477 30 K N 0.106 120.448 120.400 -0.097 0.000 2.141 30 K HA 0.045 4.365 4.320 0.001 0.000 0.202 30 K C 2.078 178.512 176.600 -0.276 0.000 1.045 30 K CA 0.324 56.512 56.287 -0.165 0.000 0.971 30 K CB 0.205 32.586 32.500 -0.198 0.000 0.795 30 K HN 0.021 nan 8.250 nan 0.000 0.459 31 I N 1.680 121.968 120.570 -0.470 0.000 2.361 31 I HA -0.160 4.011 4.170 0.001 0.000 0.251 31 I C 2.290 178.207 176.117 -0.335 0.000 1.133 31 I CA 1.119 61.967 61.300 -0.753 0.000 1.413 31 I CB -1.202 35.901 38.000 -1.495 0.000 1.073 31 I HN 0.060 nan 8.210 nan 0.000 0.424 32 A N -0.255 122.544 122.820 -0.035 0.000 2.209 32 A HA -0.025 4.295 4.320 0.001 0.000 0.212 32 A C 2.090 179.731 177.584 0.096 0.000 1.158 32 A CA 0.986 53.141 52.037 0.197 0.000 0.742 32 A CB -0.381 18.770 19.000 0.251 0.000 0.790 32 A HN 0.370 nan 8.150 nan 0.000 0.472 33 S N -1.084 114.633 115.700 0.028 0.000 2.575 33 S HA 0.035 4.506 4.470 0.001 0.000 0.237 33 S C 1.281 175.920 174.600 0.065 0.000 0.975 33 S CA 0.273 58.499 58.200 0.044 0.000 0.960 33 S CB -0.349 62.867 63.200 0.026 0.000 0.822 33 S HN 0.893 nan 8.310 nan 0.000 0.472 34 C N 0.324 119.672 119.300 0.079 0.000 2.626 34 C HA 0.533 4.994 4.460 0.001 0.000 0.266 34 C C 2.484 177.561 174.990 0.146 0.000 1.317 34 C CA -0.207 58.925 59.018 0.190 0.000 1.716 34 C CB -1.599 26.336 27.740 0.324 0.000 1.819 34 C HN 0.503 nan 8.230 nan 0.000 0.578 35 A N 2.323 125.191 122.820 0.079 0.000 1.869 35 A HA -0.018 4.303 4.320 0.001 0.000 0.218 35 A C 2.647 180.256 177.584 0.042 0.000 1.203 35 A CA 3.060 55.109 52.037 0.020 0.000 0.638 35 A CB -1.468 17.549 19.000 0.029 0.000 0.831 35 A HN 1.062 nan 8.150 nan 0.000 0.450 36 A N -0.698 122.197 122.820 0.126 0.000 1.865 36 A HA -0.225 4.096 4.320 0.001 0.000 0.217 36 A C 1.940 179.685 177.584 0.268 0.000 1.191 36 A CA 1.995 54.200 52.037 0.280 0.000 0.623 36 A CB -0.758 18.439 19.000 0.327 0.000 0.826 36 A HN 0.652 nan 8.150 nan 0.000 0.444 37 E N -0.894 119.396 120.200 0.150 0.000 2.058 37 E HA -0.211 4.139 4.350 0.001 0.000 0.194 37 E C 1.942 178.510 176.600 -0.053 0.000 0.997 37 E CA 1.312 57.754 56.400 0.070 0.000 0.801 37 E CB -0.277 29.485 29.700 0.104 0.000 0.746 37 E HN 0.447 nan 8.360 nan 0.000 0.450 38 L N 0.914 122.050 121.223 -0.144 0.000 2.079 38 L HA -0.187 4.154 4.340 0.001 0.000 0.210 38 L C 2.126 178.914 176.870 -0.137 0.000 1.081 38 L CA 1.925 56.578 54.840 -0.311 0.000 0.752 38 L CB -0.822 41.045 42.059 -0.320 0.000 0.896 38 L HN 0.102 nan 8.230 nan 0.000 0.433 39 T N -1.488 113.080 114.554 0.023 0.000 2.622 39 T HA -0.282 4.069 4.350 0.001 0.000 0.266 39 T C 1.652 176.544 174.700 0.320 0.000 1.047 39 T CA 1.945 64.156 62.100 0.186 0.000 1.159 39 T CB -0.673 68.234 68.868 0.065 0.000 0.863 39 T HN 0.479 nan 8.240 nan 0.000 0.422 40 Y N 1.907 122.349 120.300 0.236 0.000 2.069 40 Y HA -0.207 4.343 4.550 0.001 0.000 0.278 40 Y C 2.083 178.077 175.900 0.157 0.000 1.175 40 Y CA 1.358 59.592 58.100 0.223 0.000 1.134 40 Y CB -0.638 37.898 38.460 0.127 0.000 0.965 40 Y HN 0.134 nan 8.280 nan 0.000 0.498 41 L N -1.242 120.027 121.223 0.077 0.000 1.994 41 L HA -0.320 4.021 4.340 0.001 0.000 0.208 41 L C 2.674 179.471 176.870 -0.123 0.000 1.071 41 L CA 1.582 56.355 54.840 -0.111 0.000 0.745 41 L CB -1.095 40.807 42.059 -0.262 0.000 0.892 41 L HN 0.344 nan 8.230 nan 0.000 0.431 42 C N -1.059 118.161 119.300 -0.132 0.000 2.403 42 C HA -0.224 4.236 4.460 0.001 0.000 0.279 42 C C 2.586 177.551 174.990 -0.042 0.000 1.269 42 C CA 0.407 59.271 59.018 -0.256 0.000 1.774 42 C CB -1.087 26.231 27.740 -0.703 0.000 1.993 42 C HN 0.735 nan 8.230 nan 0.000 0.496 43 W N 0.811 122.114 121.300 0.005 0.000 2.413 43 W HA -0.087 4.573 4.660 0.001 0.000 0.315 43 W C 2.131 178.676 176.519 0.044 0.000 1.186 43 W CA 1.104 58.537 57.345 0.147 0.000 1.326 43 W CB -0.646 28.855 29.460 0.068 0.000 1.153 43 W HN 0.170 nan 8.180 nan 0.000 0.489 44 M N 0.857 120.467 119.600 0.017 0.000 2.143 44 M HA -0.254 4.227 4.480 0.001 0.000 0.258 44 M C 2.012 178.237 176.300 -0.126 0.000 1.071 44 M CA 1.504 56.726 55.300 -0.129 0.000 1.088 44 M CB -1.705 30.711 32.600 -0.306 0.000 1.360 44 M HN 0.097 nan 8.290 nan 0.000 0.404 45 I N -0.088 120.412 120.570 -0.117 0.000 2.110 45 I HA -0.287 3.884 4.170 0.001 0.000 0.236 45 I C 2.345 178.382 176.117 -0.134 0.000 1.068 45 I CA 1.975 63.205 61.300 -0.117 0.000 1.333 45 I CB -0.876 37.048 38.000 -0.126 0.000 1.054 45 I HN 0.359 nan 8.210 nan 0.000 0.402 46 T N -2.452 112.022 114.554 -0.132 0.000 3.025 46 T HA -0.192 4.158 4.350 0.001 0.000 0.270 46 T C 1.065 175.480 174.700 -0.475 0.000 1.126 46 T CA 1.424 63.392 62.100 -0.220 0.000 1.105 46 T CB -0.493 68.302 68.868 -0.122 0.000 0.884 46 T HN 0.430 nan 8.240 nan 0.000 0.522 47 H N -0.037 118.785 119.070 -0.414 0.000 2.785 47 H HA 0.387 4.943 4.556 0.001 0.000 0.268 47 H C 0.500 175.680 175.328 -0.246 0.000 1.153 47 H CA -0.644 55.146 56.048 -0.430 0.000 1.111 47 H CB 0.024 29.305 29.762 -0.802 0.000 1.633 47 H HN 0.317 nan 8.280 nan 0.000 0.576 48 N N 1.021 119.655 118.700 -0.111 0.000 2.696 48 N HA -0.215 4.525 4.740 0.001 0.000 0.256 48 N C 1.216 176.706 175.510 -0.034 0.000 1.031 48 N CA 1.231 54.240 53.050 -0.070 0.000 0.730 48 N CB -1.132 37.316 38.487 -0.065 0.000 0.894 48 N HN 0.770 nan 8.380 nan 0.000 0.544 49 G N -1.781 106.999 108.800 -0.032 0.000 2.234 49 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 49 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 49 G C 0.501 175.438 174.900 0.061 0.000 0.987 49 G CA 0.507 45.610 45.100 0.005 0.000 0.625 49 G HN 0.727 nan 8.290 nan 0.000 0.532 50 T N 1.927 116.528 114.554 0.080 0.000 2.939 50 T HA 0.446 4.797 4.350 0.001 0.000 0.319 50 T C 1.123 176.006 174.700 0.304 0.000 1.082 50 T CA 0.619 62.815 62.100 0.159 0.000 1.133 50 T CB 0.998 69.964 68.868 0.163 0.000 1.019 50 T HN 1.435 nan 8.240 nan 0.000 0.548 51 A N 2.914 125.880 122.820 0.244 0.000 2.386 51 A HA 0.570 4.891 4.320 0.001 0.000 0.246 51 A C 0.106 177.811 177.584 0.201 0.000 1.089 51 A CA -0.470 51.689 52.037 0.204 0.000 0.790 51 A CB 0.119 19.186 19.000 0.112 0.000 1.042 51 A HN 0.878 nan 8.150 nan 0.000 0.497 52 I N -0.052 120.454 120.570 -0.107 0.000 2.474 52 I HA 0.373 4.543 4.170 0.001 0.000 0.294 52 I C -0.328 175.611 176.117 -0.296 0.000 1.005 52 I CA -0.743 60.173 61.300 -0.639 0.000 1.113 52 I CB 1.543 38.873 38.000 -1.116 0.000 1.289 52 I HN 0.687 nan 8.210 nan 0.000 0.436 53 K N 5.929 126.084 120.400 -0.409 0.000 2.218 53 K HA 0.238 4.559 4.320 0.001 0.000 0.276 53 K C 0.903 177.208 176.600 -0.492 0.000 1.022 53 K CA -0.375 55.735 56.287 -0.295 0.000 0.946 53 K CB 1.261 33.608 32.500 -0.255 0.000 1.000 53 K HN 0.546 nan 8.250 nan 0.000 0.468 54 R N 2.410 122.483 120.500 -0.712 0.000 2.136 54 R HA -0.314 4.026 4.340 0.001 0.000 0.242 54 R C 1.862 177.743 176.300 -0.699 0.000 1.131 54 R CA 2.410 57.671 56.100 -1.399 0.000 0.937 54 R CB -0.500 29.248 30.300 -0.920 0.000 0.863 54 R HN 0.819 nan 8.270 nan 0.000 0.435 55 A N -0.138 122.436 122.820 -0.410 0.000 1.883 55 A HA -0.178 4.142 4.320 0.001 0.000 0.217 55 A C 2.313 179.720 177.584 -0.295 0.000 1.186 55 A CA 2.250 54.129 52.037 -0.263 0.000 0.624 55 A CB -1.128 17.768 19.000 -0.175 0.000 0.822 55 A HN 0.586 nan 8.150 nan 0.000 0.444 56 T N -0.871 113.444 114.554 -0.397 0.000 2.746 56 T HA -0.132 4.218 4.350 0.001 0.000 0.267 56 T C 1.603 175.916 174.700 -0.645 0.000 1.039 56 T CA 1.577 63.322 62.100 -0.592 0.000 1.142 56 T CB -0.418 67.981 68.868 -0.781 0.000 0.866 56 T HN 0.519 nan 8.240 nan 0.000 0.444 57 F N 1.907 121.488 119.950 -0.616 0.000 2.069 57 F HA -0.159 4.369 4.527 0.001 0.000 0.298 57 F C 2.155 177.839 175.800 -0.194 0.000 1.113 57 F CA 1.307 59.085 58.000 -0.371 0.000 1.214 57 F CB -0.381 38.487 39.000 -0.218 0.000 0.978 57 F HN -0.036 nan 8.300 nan 0.000 0.474 58 M N 0.159 119.670 119.600 -0.149 0.000 2.088 58 M HA -0.253 4.228 4.480 0.001 0.000 0.256 58 M C 2.632 178.817 176.300 -0.191 0.000 1.071 58 M CA 2.004 57.224 55.300 -0.133 0.000 1.097 58 M CB -1.913 30.654 32.600 -0.055 0.000 1.315 58 M HN 0.396 nan 8.290 nan 0.000 0.406 59 S N -0.380 115.230 115.700 -0.151 0.000 2.353 59 S HA -0.177 4.294 4.470 0.001 0.000 0.222 59 S C 1.968 176.574 174.600 0.010 0.000 1.035 59 S CA 1.286 59.454 58.200 -0.053 0.000 1.025 59 S CB -0.278 62.919 63.200 -0.004 0.000 0.902 59 S HN 0.374 nan 8.310 nan 0.000 0.440 60 Y N 2.589 122.712 120.300 -0.296 0.000 2.181 60 Y HA -0.035 4.516 4.550 0.001 0.000 0.288 60 Y C 2.682 178.433 175.900 -0.248 0.000 1.146 60 Y CA 0.770 58.707 58.100 -0.271 0.000 1.164 60 Y CB -1.339 37.001 38.460 -0.201 0.000 0.982 60 Y HN 0.463 nan 8.280 nan 0.000 0.515 61 N N -0.131 118.412 118.700 -0.262 0.000 2.149 61 N HA -0.164 4.577 4.740 0.001 0.000 0.188 61 N C 1.453 176.883 175.510 -0.133 0.000 1.019 61 N CA 1.951 54.810 53.050 -0.319 0.000 0.857 61 N CB -0.018 38.066 38.487 -0.672 0.000 0.997 61 N HN 0.313 nan 8.380 nan 0.000 0.426 62 T N 1.744 116.235 114.554 -0.106 0.000 2.674 62 T HA -0.019 4.332 4.350 0.001 0.000 0.265 62 T C 2.101 176.794 174.700 -0.010 0.000 1.039 62 T CA 1.093 63.170 62.100 -0.038 0.000 1.150 62 T CB -0.147 68.705 68.868 -0.027 0.000 0.864 62 T HN 0.221 nan 8.240 nan 0.000 0.427 63 I N 0.612 121.155 120.570 -0.044 0.000 2.194 63 I HA -0.179 3.991 4.170 0.001 0.000 0.246 63 I C 2.312 178.472 176.117 0.072 0.000 1.093 63 I CA 1.389 62.673 61.300 -0.026 0.000 1.355 63 I CB -0.426 37.427 38.000 -0.244 0.000 1.046 63 I HN 0.232 nan 8.210 nan 0.000 0.413 64 I N -0.093 120.517 120.570 0.067 0.000 2.142 64 I HA -0.283 3.888 4.170 0.001 0.000 0.240 64 I C 2.704 178.876 176.117 0.092 0.000 1.078 64 I CA 1.285 62.651 61.300 0.111 0.000 1.343 64 I CB -0.321 37.669 38.000 -0.016 0.000 1.046 64 I HN 0.154 nan 8.210 nan 0.000 0.405 65 S N 1.048 116.777 115.700 0.049 0.000 2.365 65 S HA -0.210 4.260 4.470 0.001 0.000 0.225 65 S C 1.695 176.347 174.600 0.086 0.000 1.039 65 S CA 1.681 59.919 58.200 0.063 0.000 1.033 65 S CB -0.444 62.782 63.200 0.043 0.000 0.887 65 S HN 0.441 nan 8.310 nan 0.000 0.447 66 N N 1.099 119.850 118.700 0.085 0.000 2.364 66 N HA -0.040 4.701 4.740 0.001 0.000 0.183 66 N C 1.698 177.277 175.510 0.115 0.000 1.022 66 N CA 1.341 54.446 53.050 0.092 0.000 0.883 66 N CB -0.266 38.276 38.487 0.093 0.000 0.965 66 N HN 0.606 nan 8.380 nan 0.000 0.438 67 S N -0.739 115.054 115.700 0.155 0.000 2.505 67 S HA 0.156 4.626 4.470 0.001 0.000 0.216 67 S C 0.623 175.358 174.600 0.225 0.000 1.018 67 S CA -0.495 57.817 58.200 0.187 0.000 0.911 67 S CB -0.050 63.290 63.200 0.233 0.000 0.818 67 S HN 0.086 nan 8.310 nan 0.000 0.497 68 L N 4.345 125.712 121.223 0.239 0.000 2.578 68 L HA 0.380 4.720 4.340 0.001 0.000 0.279 68 L C -0.166 176.834 176.870 0.216 0.000 1.227 68 L CA 0.660 55.674 54.840 0.290 0.000 0.900 68 L CB 0.101 42.306 42.059 0.243 0.000 1.144 68 L HN 0.528 nan 8.230 nan 0.000 0.496 69 S N 4.314 120.167 115.700 0.256 0.000 2.537 69 S HA 0.863 5.333 4.470 0.001 0.000 0.271 69 S C -0.894 173.827 174.600 0.202 0.000 1.148 69 S CA -0.775 57.458 58.200 0.055 0.000 0.868 69 S CB 1.420 64.644 63.200 0.039 0.000 1.115 69 S HN 0.771 nan 8.310 nan 0.000 0.461 70 F N -1.067 118.976 119.950 0.155 0.000 2.693 70 F HA 0.767 5.295 4.527 0.001 0.000 0.309 70 F C -1.681 174.214 175.800 0.159 0.000 1.129 70 F CA -0.939 57.181 58.000 0.199 0.000 0.948 70 F CB 1.078 40.233 39.000 0.258 0.000 1.315 70 F HN 0.594 nan 8.300 nan 0.000 0.447 71 D N 2.202 122.857 120.400 0.426 0.000 2.440 71 D HA 0.391 5.032 4.640 0.001 0.000 0.239 71 D C 0.723 177.156 176.300 0.222 0.000 1.084 71 D CA -0.284 53.854 54.000 0.229 0.000 0.843 71 D CB 1.484 42.331 40.800 0.078 0.000 1.097 71 D HN 0.712 nan 8.370 nan 0.000 0.531 72 I N 2.601 123.341 120.570 0.283 0.000 2.493 72 I HA -0.185 3.986 4.170 0.001 0.000 0.254 72 I C 2.150 178.232 176.117 -0.059 0.000 1.160 72 I CA 0.400 61.818 61.300 0.196 0.000 1.445 72 I CB 0.228 38.374 38.000 0.243 0.000 1.086 72 I HN 0.298 nan 8.210 nan 0.000 0.433 73 V N 1.157 121.042 119.914 -0.048 0.000 2.302 73 V HA -0.175 3.945 4.120 0.001 0.000 0.243 73 V C 1.755 177.742 176.094 -0.178 0.000 1.036 73 V CA 1.673 63.918 62.300 -0.091 0.000 1.020 73 V CB -0.574 31.223 31.823 -0.044 0.000 0.657 73 V HN 0.464 nan 8.190 nan 0.000 0.453 74 N N 0.122 118.716 118.700 -0.177 0.000 2.461 74 N HA 0.004 4.744 4.740 0.001 0.000 0.188 74 N C 0.291 175.566 175.510 -0.391 0.000 1.134 74 N CA 0.099 53.023 53.050 -0.209 0.000 0.878 74 N CB -0.114 38.302 38.487 -0.119 0.000 0.972 74 N HN 0.497 nan 8.380 nan 0.000 0.456 75 K N 0.876 120.859 120.400 -0.694 0.000 3.278 75 K HA -0.145 4.175 4.320 0.001 0.000 0.270 75 K C -0.580 175.476 176.600 -0.907 0.000 0.955 75 K CA 0.433 55.744 56.287 -1.628 0.000 0.723 75 K CB -1.791 29.752 32.500 -1.595 0.000 1.382 75 K HN 0.382 nan 8.250 nan 0.000 0.461 76 S N 0.058 115.597 115.700 -0.269 0.000 2.568 76 S HA 0.852 5.322 4.470 0.001 0.000 0.293 76 S C -0.593 174.251 174.600 0.406 0.000 1.089 76 S CA -1.118 57.139 58.200 0.094 0.000 0.945 76 S CB 2.954 66.170 63.200 0.028 0.000 1.077 76 S HN 0.373 nan 8.310 nan 0.000 0.485 77 L N 1.984 123.396 121.223 0.314 0.000 2.526 77 L HA 0.585 4.925 4.340 0.001 0.000 0.263 77 L C -1.422 175.692 176.870 0.406 0.000 0.943 77 L CA -0.390 54.711 54.840 0.435 0.000 0.859 77 L CB 1.932 44.264 42.059 0.456 0.000 1.313 77 L HN 1.079 nan 8.230 nan 0.000 0.406 78 Q N 3.542 123.592 119.800 0.417 0.000 2.484 78 Q HA 0.825 5.165 4.340 0.001 0.000 0.285 78 Q C -1.578 174.693 176.000 0.451 0.000 1.097 78 Q CA -0.759 55.226 55.803 0.303 0.000 0.802 78 Q CB 2.863 31.694 28.738 0.156 0.000 1.444 78 Q HN 0.610 nan 8.270 nan 0.000 0.429 79 F N -2.708 117.367 119.950 0.208 0.000 2.842 79 F HA 0.549 5.077 4.527 0.001 0.000 0.319 79 F C -1.863 174.045 175.800 0.179 0.000 1.159 79 F CA -1.318 56.795 58.000 0.189 0.000 0.902 79 F CB 1.133 40.259 39.000 0.210 0.000 1.311 79 F HN 0.454 nan 8.300 nan 0.000 0.453 80 K N 0.821 121.440 120.400 0.366 0.000 2.110 80 K HA 0.600 4.920 4.320 0.001 0.000 0.263 80 K C -2.021 174.816 176.600 0.395 0.000 0.975 80 K CA -0.942 55.506 56.287 0.269 0.000 0.895 80 K CB 1.980 34.646 32.500 0.276 0.000 1.060 80 K HN 0.739 nan 8.250 nan 0.000 0.448 81 Y N 0.500 120.857 120.300 0.094 0.000 2.480 81 Y HA 0.134 4.685 4.550 0.001 0.000 0.329 81 Y C -1.258 174.601 175.900 -0.069 0.000 1.127 81 Y CA -0.895 57.211 58.100 0.011 0.000 1.037 81 Y CB 1.421 39.969 38.460 0.146 0.000 1.320 81 Y HN 0.396 nan 8.280 nan 0.000 0.446 82 K N 4.471 124.411 120.400 -0.766 0.000 2.165 82 K HA 0.264 4.585 4.320 0.001 0.000 0.270 82 K C -0.483 176.009 176.600 -0.180 0.000 1.091 82 K CA 0.432 56.451 56.287 -0.446 0.000 1.019 82 K CB 0.169 32.295 32.500 -0.623 0.000 1.101 82 K HN 0.631 nan 8.250 nan 0.000 0.397 83 T N 0.599 115.189 114.554 0.060 0.000 2.786 83 T HA 0.151 4.501 4.350 0.001 0.000 0.316 83 T C -0.612 174.138 174.700 0.083 0.000 1.503 83 T CA -0.553 61.631 62.100 0.139 0.000 1.019 83 T CB 1.508 70.554 68.868 0.296 0.000 1.415 83 T HN 0.347 nan 8.240 nan 0.000 0.496 84 Q N 0.527 120.359 119.800 0.053 0.000 2.185 84 Q HA 0.202 4.542 4.340 0.001 0.000 0.234 84 Q C 0.270 176.279 176.000 0.015 0.000 0.819 84 Q CA 0.271 56.092 55.803 0.029 0.000 0.961 84 Q CB 0.735 29.484 28.738 0.017 0.000 1.140 84 Q HN 0.734 nan 8.270 nan 0.000 0.492 85 K N -0.433 119.974 120.400 0.011 0.000 3.016 85 K HA 0.592 4.913 4.320 0.001 0.000 0.226 85 K C 0.910 177.506 176.600 -0.007 0.000 1.245 85 K CA 0.131 56.413 56.287 -0.007 0.000 1.174 85 K CB 0.726 33.209 32.500 -0.028 0.000 1.572 85 K HN -0.117 nan 8.250 nan 0.000 0.462 86 A N 1.472 124.293 122.820 0.002 0.000 1.917 86 A HA -0.188 4.132 4.320 0.001 0.000 0.219 86 A C 2.040 179.611 177.584 -0.021 0.000 1.182 86 A CA 2.208 54.239 52.037 -0.010 0.000 0.633 86 A CB -0.880 18.114 19.000 -0.009 0.000 0.819 86 A HN 0.558 nan 8.150 nan 0.000 0.448 87 T N 0.616 115.163 114.554 -0.012 0.000 2.607 87 T HA -0.186 4.165 4.350 0.001 0.000 0.267 87 T C 1.804 176.494 174.700 -0.017 0.000 1.049 87 T CA 1.699 63.794 62.100 -0.007 0.000 1.162 87 T CB -0.555 68.311 68.868 -0.004 0.000 0.863 87 T HN 0.457 nan 8.240 nan 0.000 0.424 88 I N 0.527 121.081 120.570 -0.027 0.000 2.185 88 I HA -0.202 3.968 4.170 0.001 0.000 0.246 88 I C 2.390 178.475 176.117 -0.054 0.000 1.088 88 I CA 1.073 62.350 61.300 -0.039 0.000 1.347 88 I CB -0.463 37.508 38.000 -0.048 0.000 1.041 88 I HN 0.154 nan 8.210 nan 0.000 0.415 89 L N 0.823 122.008 121.223 -0.064 0.000 2.027 89 L HA -0.190 4.151 4.340 0.001 0.000 0.206 89 L C 2.440 179.250 176.870 -0.100 0.000 1.074 89 L CA 1.853 56.635 54.840 -0.096 0.000 0.745 89 L CB -0.648 41.346 42.059 -0.109 0.000 0.898 89 L HN 0.181 nan 8.230 nan 0.000 0.433 90 E N -0.590 119.577 120.200 -0.056 0.000 2.070 90 E HA -0.284 4.066 4.350 0.001 0.000 0.197 90 E C 2.138 178.739 176.600 0.001 0.000 1.004 90 E CA 1.303 57.702 56.400 -0.002 0.000 0.805 90 E CB -0.358 29.376 29.700 0.056 0.000 0.744 90 E HN 0.634 nan 8.360 nan 0.000 0.451 91 A N 1.173 123.993 122.820 -0.001 0.000 1.851 91 A HA -0.237 4.083 4.320 0.001 0.000 0.216 91 A C 2.400 179.967 177.584 -0.029 0.000 1.195 91 A CA 2.035 54.076 52.037 0.007 0.000 0.622 91 A CB -0.771 18.229 19.000 0.000 0.000 0.831 91 A HN 0.170 nan 8.150 nan 0.000 0.444 92 S N -0.040 115.621 115.700 -0.065 0.000 2.374 92 S HA -0.172 4.298 4.470 0.001 0.000 0.227 92 S C 1.837 176.353 174.600 -0.140 0.000 1.037 92 S CA 1.618 59.765 58.200 -0.088 0.000 1.024 92 S CB -0.553 62.587 63.200 -0.101 0.000 0.861 92 S HN 0.475 nan 8.310 nan 0.000 0.456 93 L N 0.984 122.057 121.223 -0.251 0.000 2.017 93 L HA -0.161 4.179 4.340 0.001 0.000 0.208 93 L C 2.574 179.220 176.870 -0.373 0.000 1.073 93 L CA 1.507 56.038 54.840 -0.514 0.000 0.745 93 L CB -0.473 40.953 42.059 -1.055 0.000 0.894 93 L HN 0.280 nan 8.230 nan 0.000 0.432 94 K N 0.729 121.075 120.400 -0.090 0.000 2.044 94 K HA -0.227 4.093 4.320 0.001 0.000 0.210 94 K C 2.055 178.729 176.600 0.124 0.000 1.049 94 K CA 1.589 58.016 56.287 0.234 0.000 0.927 94 K CB -0.001 32.645 32.500 0.244 0.000 0.713 94 K HN 0.122 nan 8.250 nan 0.000 0.443 95 K N 0.027 120.453 120.400 0.043 0.000 2.218 95 K HA -0.178 4.143 4.320 0.001 0.000 0.205 95 K C 1.918 178.536 176.600 0.030 0.000 1.046 95 K CA 1.174 57.481 56.287 0.033 0.000 0.933 95 K CB -0.127 32.377 32.500 0.007 0.000 0.728 95 K HN 0.144 nan 8.250 nan 0.000 0.454 96 L N 0.305 121.534 121.223 0.010 0.000 2.341 96 L HA 0.116 4.457 4.340 0.001 0.000 0.214 96 L C 0.488 177.369 176.870 0.019 0.000 1.115 96 L CA 1.280 56.130 54.840 0.017 0.000 0.820 96 L CB 0.498 42.566 42.059 0.016 0.000 0.944 96 L HN 0.029 nan 8.230 nan 0.000 0.452 97 I N -0.656 119.946 120.570 0.054 0.000 2.787 97 I HA 0.159 4.329 4.170 0.001 0.000 0.275 97 I C -1.849 174.405 176.117 0.229 0.000 1.371 97 I CA -0.980 60.361 61.300 0.068 0.000 0.949 97 I CB 1.267 39.163 38.000 -0.174 0.000 1.407 97 I HN -0.120 nan 8.210 nan 0.000 0.557 98 P HA -0.260 nan 4.420 nan 0.000 0.216 98 P C 1.712 179.115 177.300 0.173 0.000 1.154 98 P CA 1.661 64.858 63.100 0.161 0.000 0.865 98 P CB 0.348 32.110 31.700 0.104 0.000 0.789 99 A N -2.287 120.653 122.820 0.199 0.000 1.978 99 A HA -0.152 4.169 4.320 0.001 0.000 0.220 99 A C 0.716 178.323 177.584 0.040 0.000 1.170 99 A CA 1.069 53.182 52.037 0.126 0.000 0.636 99 A CB -1.307 17.794 19.000 0.168 0.000 0.810 99 A HN 0.188 nan 8.150 nan 0.000 0.448 100 W N -0.815 120.466 121.300 -0.031 0.000 2.359 100 W HA 0.578 5.239 4.660 0.001 0.000 0.344 100 W C 0.248 176.643 176.519 -0.206 0.000 1.170 100 W CA -0.555 56.683 57.345 -0.179 0.000 1.296 100 W CB 0.549 29.772 29.460 -0.396 0.000 1.197 100 W HN 0.154 nan 8.180 nan 0.000 0.618 101 E N 1.590 121.740 120.200 -0.082 0.000 2.155 101 E HA 0.448 4.798 4.350 0.001 0.000 0.264 101 E C -1.658 174.872 176.600 -0.115 0.000 0.886 101 E CA -0.525 55.865 56.400 -0.017 0.000 0.752 101 E CB 0.367 30.065 29.700 -0.004 0.000 1.133 101 E HN 0.140 nan 8.360 nan 0.000 0.414 102 F N 1.925 121.983 119.950 0.180 0.000 2.432 102 F HA 0.569 5.097 4.527 0.001 0.000 0.329 102 F C 0.311 176.150 175.800 0.066 0.000 1.076 102 F CA -0.696 57.405 58.000 0.168 0.000 1.018 102 F CB 2.329 41.428 39.000 0.164 0.000 1.201 102 F HN 0.218 nan 8.300 nan 0.000 0.489 103 T N 3.974 118.638 114.554 0.184 0.000 2.985 103 T HA 0.409 4.759 4.350 0.001 0.000 0.315 103 T C -0.660 173.962 174.700 -0.130 0.000 1.001 103 T CA -0.433 61.690 62.100 0.040 0.000 1.016 103 T CB 0.506 69.403 68.868 0.048 0.000 0.993 103 T HN 0.158 nan 8.240 nan 0.000 0.454 104 I N 4.251 124.711 120.570 -0.184 0.000 2.352 104 I HA 0.371 4.541 4.170 0.001 0.000 0.290 104 I C 0.261 176.297 176.117 -0.135 0.000 1.036 104 I CA -0.783 60.326 61.300 -0.320 0.000 1.336 104 I CB 0.520 38.374 38.000 -0.243 0.000 1.407 104 I HN 0.605 nan 8.210 nan 0.000 0.497 105 I N 8.198 128.705 120.570 -0.105 0.000 2.339 105 I HA 0.294 4.465 4.170 0.001 0.000 0.290 105 I C -2.210 173.933 176.117 0.043 0.000 0.994 105 I CA -1.978 59.317 61.300 -0.008 0.000 1.191 105 I CB 1.379 39.391 38.000 0.021 0.000 1.343 105 I HN 0.243 nan 8.210 nan 0.000 0.458 106 P HA -0.121 nan 4.420 nan 0.000 0.264 106 P C -0.020 177.338 177.300 0.095 0.000 1.183 106 P CA 0.242 63.381 63.100 0.066 0.000 0.763 106 P CB 0.348 32.069 31.700 0.035 0.000 0.807 107 Y N 3.339 123.625 120.300 -0.024 0.000 2.373 107 Y HA -0.020 4.531 4.550 0.001 0.000 0.293 107 Y C 0.426 176.312 175.900 -0.023 0.000 1.129 107 Y CA 0.958 59.038 58.100 -0.034 0.000 1.226 107 Y CB 0.115 38.521 38.460 -0.089 0.000 1.000 107 Y HN 0.275 nan 8.280 nan 0.000 0.549 108 N N 0.921 119.604 118.700 -0.029 0.000 2.438 108 N HA 0.247 4.988 4.740 0.001 0.000 0.282 108 N C -0.075 175.393 175.510 -0.070 0.000 1.037 108 N CA 0.191 53.188 53.050 -0.089 0.000 0.942 108 N CB 1.404 39.887 38.487 -0.006 0.000 1.136 108 N HN 0.268 nan 8.380 nan 0.000 0.481 109 G N 0.850 109.595 108.800 -0.090 0.000 2.365 109 G HA2 0.261 4.222 3.960 0.001 0.000 0.249 109 G HA3 0.261 4.222 3.960 0.001 0.000 0.249 109 G C 0.079 174.959 174.900 -0.034 0.000 1.288 109 G CA -0.211 44.853 45.100 -0.060 0.000 0.887 109 G HN 0.629 nan 8.290 nan 0.000 0.524 115 D N 2.129 122.522 120.400 -0.012 0.000 2.198 115 D HA 0.416 5.056 4.640 0.001 0.000 0.245 115 D C 1.382 177.675 176.300 -0.011 0.000 1.079 115 D CA -0.534 53.460 54.000 -0.011 0.000 0.854 115 D CB 0.864 41.658 40.800 -0.010 0.000 1.148 115 D HN 0.305 nan 8.370 nan 0.000 0.456 116 I N 2.106 122.669 120.570 -0.011 0.000 2.065 116 I HA -0.408 3.762 4.170 0.001 0.000 0.236 116 I C 2.549 178.658 176.117 -0.013 0.000 1.028 116 I CA 2.027 63.320 61.300 -0.013 0.000 1.299 116 I CB -0.961 37.030 38.000 -0.014 0.000 1.015 116 I HN 0.579 nan 8.210 nan 0.000 0.396 117 T N -1.257 113.289 114.554 -0.013 0.000 2.751 117 T HA -0.257 4.093 4.350 0.001 0.000 0.268 117 T C 1.313 176.007 174.700 -0.011 0.000 1.045 117 T CA 2.049 64.141 62.100 -0.013 0.000 1.142 117 T CB -0.668 68.194 68.868 -0.011 0.000 0.851 117 T HN 0.334 nan 8.240 nan 0.000 0.474 118 D N 1.441 121.835 120.400 -0.009 0.000 2.106 118 D HA 0.124 4.765 4.640 0.001 0.000 0.203 118 D C 2.231 178.527 176.300 -0.007 0.000 0.977 118 D CA 0.798 54.794 54.000 -0.008 0.000 0.844 118 D CB -0.522 40.274 40.800 -0.008 0.000 1.002 118 D HN 0.428 nan 8.370 nan 0.000 0.461 119 I N 0.904 121.469 120.570 -0.009 0.000 2.145 119 I HA -0.284 3.887 4.170 0.001 0.000 0.244 119 I C 2.328 178.440 176.117 -0.008 0.000 1.075 119 I CA 0.860 62.155 61.300 -0.008 0.000 1.332 119 I CB -0.426 37.568 38.000 -0.010 0.000 1.033 119 I HN -0.086 nan 8.210 nan 0.000 0.410 120 V N 1.135 121.041 119.914 -0.014 0.000 2.223 120 V HA -0.304 3.817 4.120 0.001 0.000 0.244 120 V C 2.660 178.746 176.094 -0.014 0.000 1.045 120 V CA 2.368 64.656 62.300 -0.020 0.000 1.000 120 V CB -1.181 30.627 31.823 -0.026 0.000 0.635 120 V HN 0.615 nan 8.190 nan 0.000 0.445 121 S N 0.001 115.695 115.700 -0.009 0.000 2.392 121 S HA -0.299 4.171 4.470 0.001 0.000 0.232 121 S C 2.127 176.733 174.600 0.008 0.000 1.041 121 S CA 2.037 60.236 58.200 -0.001 0.000 1.026 121 S CB -0.855 62.344 63.200 -0.001 0.000 0.845 121 S HN 0.536 nan 8.310 nan 0.000 0.465 122 S N 1.375 117.079 115.700 0.007 0.000 2.368 122 S HA 0.085 4.556 4.470 0.001 0.000 0.224 122 S C 1.835 176.450 174.600 0.025 0.000 1.029 122 S CA 1.065 59.272 58.200 0.013 0.000 0.988 122 S CB -0.590 62.614 63.200 0.007 0.000 0.838 122 S HN 0.589 nan 8.310 nan 0.000 0.462 123 L N 1.058 122.293 121.223 0.020 0.000 2.056 123 L HA -0.078 4.263 4.340 0.001 0.000 0.207 123 L C 2.881 179.790 176.870 0.065 0.000 1.078 123 L CA 1.548 56.409 54.840 0.035 0.000 0.749 123 L CB -0.654 41.410 42.059 0.008 0.000 0.901 123 L HN 0.371 nan 8.230 nan 0.000 0.433 124 Q N 0.412 120.232 119.800 0.033 0.000 2.135 124 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 124 Q C 2.012 178.083 176.000 0.118 0.000 0.981 124 Q CA 1.752 57.586 55.803 0.053 0.000 0.856 124 Q CB -0.344 28.399 28.738 0.009 0.000 0.902 124 Q HN 0.305 nan 8.270 nan 0.000 0.425 125 L N 0.235 121.504 121.223 0.077 0.000 2.005 125 L HA -0.167 4.173 4.340 0.001 0.000 0.207 125 L C 2.230 179.147 176.870 0.079 0.000 1.072 125 L CA 2.008 56.887 54.840 0.066 0.000 0.744 125 L CB -0.716 41.366 42.059 0.038 0.000 0.895 125 L HN 0.327 nan 8.230 nan 0.000 0.433 126 Q N -1.707 118.141 119.800 0.080 0.000 2.096 126 Q HA -0.280 4.061 4.340 0.001 0.000 0.204 126 Q C 2.224 178.284 176.000 0.101 0.000 0.982 126 Q CA 1.958 57.804 55.803 0.072 0.000 0.850 126 Q CB -0.512 28.266 28.738 0.066 0.000 0.901 126 Q HN 0.462 nan 8.270 nan 0.000 0.422 127 F N 2.036 121.983 119.950 -0.005 0.000 2.154 127 F HA -0.252 4.276 4.527 0.001 0.000 0.301 127 F C 1.723 177.520 175.800 -0.005 0.000 1.087 127 F CA 1.836 59.833 58.000 -0.005 0.000 1.274 127 F CB 0.054 39.051 39.000 -0.005 0.000 1.009 127 F HN 0.067 nan 8.300 nan 0.000 0.485 128 E N -0.838 119.394 120.200 0.053 0.000 2.076 128 E HA 0.002 4.353 4.350 0.001 0.000 0.190 128 E C 0.767 177.320 176.600 -0.079 0.000 0.979 128 E CA 0.982 57.358 56.400 -0.040 0.000 0.807 128 E CB -0.044 29.686 29.700 0.051 0.000 0.761 128 E HN 0.222 nan 8.360 nan 0.000 0.454 137 N N 0.771 119.479 118.700 0.014 0.000 2.715 137 N HA 0.031 4.771 4.740 0.001 0.000 0.254 137 N C 0.292 175.822 175.510 0.034 0.000 1.306 137 N CA 0.380 53.442 53.050 0.020 0.000 0.956 137 N CB 0.768 39.262 38.487 0.012 0.000 1.296 137 N HN 0.287 nan 8.380 nan 0.000 0.512 138 S N -0.048 115.672 115.700 0.033 0.000 2.921 138 S HA 0.051 4.522 4.470 0.001 0.000 0.244 138 S C 0.932 175.560 174.600 0.047 0.000 1.291 138 S CA -0.571 57.646 58.200 0.028 0.000 1.010 138 S CB -0.068 63.132 63.200 -0.001 0.000 1.255 138 S HN 0.388 nan 8.310 nan 0.000 0.492 139 H N 2.477 121.528 119.070 -0.031 0.000 2.546 139 H HA 0.181 4.737 4.556 0.001 0.000 0.277 139 H C 1.966 177.264 175.328 -0.050 0.000 1.004 139 H CA 1.635 57.662 56.048 -0.035 0.000 1.231 139 H CB 0.215 29.960 29.762 -0.027 0.000 1.382 139 H HN 0.518 nan 8.280 nan 0.000 0.580 140 S N -0.300 115.342 115.700 -0.097 0.000 2.357 140 S HA -0.059 4.411 4.470 0.001 0.000 0.221 140 S C 1.894 176.378 174.600 -0.193 0.000 1.031 140 S CA 0.969 59.069 58.200 -0.166 0.000 0.982 140 S CB 0.018 63.161 63.200 -0.096 0.000 0.853 140 S HN 0.486 nan 8.310 nan 0.000 0.458 141 K N 0.523 120.842 120.400 -0.136 0.000 2.211 141 K HA -0.057 4.264 4.320 0.001 0.000 0.203 141 K C 2.137 178.658 176.600 -0.131 0.000 1.050 141 K CA 0.983 57.192 56.287 -0.130 0.000 0.945 141 K CB -0.098 32.353 32.500 -0.082 0.000 0.732 141 K HN 0.129 nan 8.250 nan 0.000 0.451 142 K N 0.867 121.186 120.400 -0.135 0.000 2.025 142 K HA -0.062 4.258 4.320 0.001 0.000 0.207 142 K C 1.986 178.485 176.600 -0.169 0.000 1.049 142 K CA 1.289 57.504 56.287 -0.120 0.000 0.933 142 K CB 0.049 32.503 32.500 -0.076 0.000 0.714 142 K HN -0.070 nan 8.250 nan 0.000 0.438 143 M N 0.297 119.733 119.600 -0.273 0.000 2.175 143 M HA -0.051 4.430 4.480 0.001 0.000 0.264 143 M C 2.140 178.313 176.300 -0.211 0.000 1.063 143 M CA 1.390 56.537 55.300 -0.254 0.000 1.119 143 M CB -0.932 31.467 32.600 -0.334 0.000 1.377 143 M HN 0.131 nan 8.290 nan 0.000 0.415 144 L N -0.240 120.848 121.223 -0.224 0.000 2.079 144 L HA -0.237 4.104 4.340 0.001 0.000 0.210 144 L C 2.674 179.454 176.870 -0.150 0.000 1.081 144 L CA 1.089 55.802 54.840 -0.212 0.000 0.752 144 L CB -0.587 41.332 42.059 -0.234 0.000 0.896 144 L HN 0.233 nan 8.230 nan 0.000 0.433 145 K N -0.037 120.291 120.400 -0.121 0.000 2.002 145 K HA -0.126 4.194 4.320 0.001 0.000 0.209 145 K C 2.197 178.755 176.600 -0.070 0.000 1.048 145 K CA 1.478 57.717 56.287 -0.080 0.000 0.930 145 K CB -0.555 31.907 32.500 -0.062 0.000 0.714 145 K HN 0.286 nan 8.250 nan 0.000 0.438 146 A N 1.982 124.757 122.820 -0.075 0.000 1.849 146 A HA -0.232 4.089 4.320 0.001 0.000 0.217 146 A C 2.261 179.811 177.584 -0.057 0.000 1.202 146 A CA 1.938 53.944 52.037 -0.052 0.000 0.629 146 A CB -1.046 17.924 19.000 -0.049 0.000 0.834 146 A HN 0.277 nan 8.150 nan 0.000 0.447 147 L N -0.644 120.517 121.223 -0.103 0.000 2.082 147 L HA -0.251 4.090 4.340 0.001 0.000 0.223 147 L C 2.202 178.997 176.870 -0.127 0.000 1.086 147 L CA 2.244 56.985 54.840 -0.165 0.000 0.793 147 L CB -0.289 41.601 42.059 -0.282 0.000 0.896 147 L HN 0.422 nan 8.230 nan 0.000 0.441 148 L N -2.030 119.137 121.223 -0.093 0.000 2.249 148 L HA -0.009 4.331 4.340 0.001 0.000 0.207 148 L C 2.402 179.262 176.870 -0.016 0.000 1.090 148 L CA 1.248 56.059 54.840 -0.047 0.000 0.802 148 L CB -1.058 40.983 42.059 -0.031 0.000 0.947 148 L HN 0.288 nan 8.230 nan 0.000 0.453 149 S N -0.433 115.256 115.700 -0.019 0.000 2.371 149 S HA -0.075 4.396 4.470 0.001 0.000 0.224 149 S C 1.028 175.634 174.600 0.009 0.000 1.029 149 S CA 0.604 58.803 58.200 -0.003 0.000 0.978 149 S CB 0.037 63.231 63.200 -0.010 0.000 0.833 149 S HN 0.442 nan 8.310 nan 0.000 0.466 150 E N 0.176 120.383 120.200 0.012 0.000 3.368 150 E HA 0.164 4.514 4.350 0.001 0.000 0.320 150 E C 1.767 178.389 176.600 0.037 0.000 1.507 150 E CA 0.113 56.530 56.400 0.028 0.000 1.600 150 E CB -0.160 29.566 29.700 0.043 0.000 1.117 150 E HN 0.296 nan 8.360 nan 0.000 0.726 151 G N 0.220 109.048 108.800 0.047 0.000 2.808 151 G HA2 -0.245 3.716 3.960 0.001 0.000 0.211 151 G HA3 -0.245 3.716 3.960 0.001 0.000 0.211 151 G C -0.329 174.607 174.900 0.060 0.000 1.364 151 G CA 0.346 45.477 45.100 0.051 0.000 0.824 151 G HN 0.560 nan 8.290 nan 0.000 0.630 152 E N 0.828 121.073 120.200 0.074 0.000 3.304 152 E HA 0.036 4.386 4.350 0.001 0.000 0.302 152 E C 0.623 177.264 176.600 0.068 0.000 0.892 152 E CA 0.436 56.886 56.400 0.083 0.000 1.000 152 E CB 0.101 29.871 29.700 0.116 0.000 1.014 152 E HN 0.461 nan 8.360 nan 0.000 0.500 153 S N 2.665 118.415 115.700 0.083 0.000 2.669 153 S HA 0.211 4.682 4.470 0.001 0.000 0.270 153 S C 1.364 175.991 174.600 0.044 0.000 1.225 153 S CA -0.991 57.263 58.200 0.090 0.000 0.991 153 S CB 0.866 64.149 63.200 0.138 0.000 0.987 153 S HN 0.452 nan 8.310 nan 0.000 0.552 154 I N -0.397 120.175 120.570 0.004 0.000 2.151 154 I HA -0.169 4.002 4.170 0.001 0.000 0.243 154 I C 2.101 178.054 176.117 -0.274 0.000 1.080 154 I CA 1.565 62.763 61.300 -0.171 0.000 1.339 154 I CB -1.356 36.488 38.000 -0.261 0.000 1.039 154 I HN 0.785 nan 8.210 nan 0.000 0.409 155 W N 1.476 122.686 121.300 -0.150 0.000 2.374 155 W HA -0.160 4.501 4.660 0.001 0.000 0.288 155 W C 2.620 179.097 176.519 -0.069 0.000 1.218 155 W CA 0.799 58.060 57.345 -0.140 0.000 1.245 155 W CB -0.202 29.210 29.460 -0.079 0.000 1.126 155 W HN 0.213 nan 8.180 nan 0.000 0.545 156 E N 0.160 120.476 120.200 0.193 0.000 2.072 156 E HA -0.212 4.138 4.350 0.001 0.000 0.191 156 E C 1.951 178.631 176.600 0.134 0.000 0.985 156 E CA 1.491 57.984 56.400 0.155 0.000 0.801 156 E CB -0.439 29.339 29.700 0.130 0.000 0.750 156 E HN 0.330 nan 8.360 nan 0.000 0.452 157 I N 1.070 121.680 120.570 0.066 0.000 2.226 157 I HA -0.246 3.925 4.170 0.001 0.000 0.245 157 I C 2.381 178.523 176.117 0.041 0.000 1.100 157 I CA 1.075 62.399 61.300 0.040 0.000 1.374 157 I CB -0.501 37.395 38.000 -0.173 0.000 1.057 157 I HN 0.096 nan 8.210 nan 0.000 0.413 158 T N 0.072 114.594 114.554 -0.053 0.000 2.708 158 T HA -0.257 4.094 4.350 0.001 0.000 0.266 158 T C 1.811 176.620 174.700 0.183 0.000 1.037 158 T CA 1.841 63.944 62.100 0.006 0.000 1.146 158 T CB -0.285 68.330 68.868 -0.421 0.000 0.865 158 T HN 0.462 nan 8.240 nan 0.000 0.435 159 E N 0.980 121.293 120.200 0.188 0.000 2.077 159 E HA -0.194 4.157 4.350 0.001 0.000 0.193 159 E C 2.226 178.915 176.600 0.147 0.000 0.989 159 E CA 1.272 57.793 56.400 0.202 0.000 0.800 159 E CB -0.075 29.745 29.700 0.200 0.000 0.746 159 E HN 0.391 nan 8.360 nan 0.000 0.452 160 K N 0.345 120.825 120.400 0.132 0.000 2.026 160 K HA -0.145 4.176 4.320 0.001 0.000 0.208 160 K C 2.122 178.728 176.600 0.010 0.000 1.048 160 K CA 1.714 58.056 56.287 0.091 0.000 0.929 160 K CB -0.134 32.457 32.500 0.152 0.000 0.713 160 K HN 0.192 nan 8.250 nan 0.000 0.439 161 I N 0.613 121.175 120.570 -0.014 0.000 2.179 161 I HA -0.269 3.902 4.170 0.001 0.000 0.242 161 I C 2.213 178.156 176.117 -0.289 0.000 1.088 161 I CA 0.582 61.710 61.300 -0.288 0.000 1.357 161 I CB -0.277 37.380 38.000 -0.572 0.000 1.051 161 I HN 0.203 nan 8.210 nan 0.000 0.409 162 L N 1.253 122.434 121.223 -0.070 0.000 2.081 162 L HA -0.271 4.070 4.340 0.001 0.000 0.212 162 L C 1.977 179.007 176.870 0.267 0.000 1.080 162 L CA 2.069 57.042 54.840 0.221 0.000 0.754 162 L CB -1.053 41.163 42.059 0.262 0.000 0.893 162 L HN 0.280 nan 8.230 nan 0.000 0.433 163 N N -1.362 117.421 118.700 0.137 0.000 2.188 163 N HA -0.175 4.566 4.740 0.001 0.000 0.184 163 N C 1.793 177.338 175.510 0.058 0.000 1.018 163 N CA 1.173 54.305 53.050 0.138 0.000 0.858 163 N CB -0.159 38.395 38.487 0.112 0.000 0.989 163 N HN 0.472 nan 8.380 nan 0.000 0.426 164 S N 0.391 115.996 115.700 -0.157 0.000 2.462 164 S HA -0.147 4.323 4.470 0.001 0.000 0.243 164 S C 1.372 175.780 174.600 -0.319 0.000 1.003 164 S CA 1.016 59.022 58.200 -0.322 0.000 0.970 164 S CB -0.653 62.192 63.200 -0.592 0.000 0.762 164 S HN 0.310 nan 8.310 nan 0.000 0.510 165 F N 1.158 121.143 119.950 0.059 0.000 2.656 165 F HA 0.337 4.865 4.527 0.001 0.000 0.291 165 F C 2.409 178.284 175.800 0.124 0.000 1.122 165 F CA 0.184 58.262 58.000 0.131 0.000 1.427 165 F CB -0.412 38.732 39.000 0.241 0.000 1.125 165 F HN 0.150 nan 8.300 nan 0.000 0.583 166 E N 0.613 120.963 120.200 0.250 0.000 2.164 166 E HA -0.267 4.084 4.350 0.001 0.000 0.206 166 E C 1.199 177.625 176.600 -0.291 0.000 1.032 166 E CA 2.282 58.675 56.400 -0.012 0.000 0.832 166 E CB -0.347 29.333 29.700 -0.033 0.000 0.742 166 E HN 0.563 nan 8.360 nan 0.000 0.460 167 Y N -2.064 118.302 120.300 0.111 0.000 2.589 167 Y HA 0.151 4.702 4.550 0.001 0.000 0.271 167 Y C 2.276 178.223 175.900 0.079 0.000 1.107 167 Y CA 0.701 58.847 58.100 0.077 0.000 1.273 167 Y CB -0.299 38.186 38.460 0.042 0.000 1.266 167 Y HN 0.133 nan 8.280 nan 0.000 0.504 168 T N -1.788 112.903 114.554 0.227 0.000 2.977 168 T HA -0.053 4.297 4.350 0.001 0.000 0.271 168 T C 0.902 175.717 174.700 0.191 0.000 1.105 168 T CA 0.618 62.815 62.100 0.162 0.000 1.116 168 T CB -0.516 68.412 68.868 0.100 0.000 0.878 168 T HN 0.022 nan 8.240 nan 0.000 0.509 169 S N 1.241 117.083 115.700 0.236 0.000 2.564 169 S HA 0.323 4.794 4.470 0.001 0.000 0.278 169 S C 1.097 175.792 174.600 0.158 0.000 1.333 169 S CA -0.771 57.589 58.200 0.267 0.000 1.048 169 S CB 1.610 64.975 63.200 0.275 0.000 0.900 169 S HN 0.473 nan 8.310 nan 0.000 0.505 170 R N 0.746 121.354 120.500 0.179 0.000 2.161 170 R HA 0.127 4.468 4.340 0.001 0.000 0.213 170 R C -0.705 175.420 176.300 -0.292 0.000 1.055 170 R CA 0.988 57.070 56.100 -0.029 0.000 0.996 170 R CB 0.148 30.466 30.300 0.031 0.000 0.901 170 R HN 0.546 nan 8.270 nan 0.000 0.456 171 F N -2.476 117.492 119.950 0.030 0.000 2.620 171 F HA 0.320 4.847 4.527 0.001 0.000 0.320 171 F C 1.225 177.014 175.800 -0.018 0.000 1.069 171 F CA -0.970 57.031 58.000 0.003 0.000 0.953 171 F CB 1.743 40.738 39.000 -0.008 0.000 1.322 171 F HN -0.319 nan 8.300 nan 0.000 0.479 172 T N -0.490 114.170 114.554 0.176 0.000 2.857 172 T HA -0.122 4.229 4.350 0.001 0.000 0.266 172 T C 1.975 176.711 174.700 0.060 0.000 1.048 172 T CA 1.343 63.492 62.100 0.082 0.000 1.139 172 T CB -0.092 68.808 68.868 0.053 0.000 0.874 172 T HN 0.493 nan 8.240 nan 0.000 0.455 173 K N 0.876 121.319 120.400 0.072 0.000 2.002 173 K HA -0.164 4.157 4.320 0.001 0.000 0.209 173 K C 2.558 179.111 176.600 -0.078 0.000 1.048 173 K CA 1.911 58.200 56.287 0.002 0.000 0.930 173 K CB -0.339 32.142 32.500 -0.032 0.000 0.714 173 K HN 0.484 nan 8.250 nan 0.000 0.438 174 T N -0.487 113.986 114.554 -0.135 0.000 2.746 174 T HA -0.170 4.181 4.350 0.001 0.000 0.267 174 T C 1.921 176.204 174.700 -0.694 0.000 1.039 174 T CA 1.376 63.179 62.100 -0.496 0.000 1.142 174 T CB -0.233 68.429 68.868 -0.344 0.000 0.866 174 T HN 0.241 nan 8.240 nan 0.000 0.444 175 K N 0.753 121.030 120.400 -0.205 0.000 2.002 175 K HA -0.145 4.176 4.320 0.001 0.000 0.209 175 K C 2.542 179.150 176.600 0.013 0.000 1.048 175 K CA 1.798 58.076 56.287 -0.015 0.000 0.930 175 K CB -0.664 31.882 32.500 0.076 0.000 0.714 175 K HN 0.340 nan 8.250 nan 0.000 0.438 176 T N 1.995 116.566 114.554 0.029 0.000 2.684 176 T HA -0.144 4.207 4.350 0.001 0.000 0.267 176 T C 1.852 176.661 174.700 0.182 0.000 1.036 176 T CA 1.497 63.671 62.100 0.124 0.000 1.148 176 T CB -0.146 68.779 68.868 0.096 0.000 0.863 176 T HN 0.160 nan 8.240 nan 0.000 0.436 177 L N -0.460 120.804 121.223 0.069 0.000 1.994 177 L HA -0.122 4.219 4.340 0.001 0.000 0.208 177 L C 2.530 179.469 176.870 0.114 0.000 1.071 177 L CA 1.479 56.394 54.840 0.126 0.000 0.745 177 L CB -0.705 41.371 42.059 0.029 0.000 0.892 177 L HN 0.274 nan 8.230 nan 0.000 0.431 178 Y N 0.634 120.917 120.300 -0.028 0.000 2.081 178 Y HA -0.311 4.239 4.550 0.001 0.000 0.280 178 Y C 2.803 178.558 175.900 -0.241 0.000 1.163 178 Y CA 1.094 59.036 58.100 -0.262 0.000 1.135 178 Y CB -1.226 36.776 38.460 -0.763 0.000 0.970 178 Y HN 0.277 nan 8.280 nan 0.000 0.498 179 Q N -1.269 118.582 119.800 0.085 0.000 2.084 179 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 179 Q C 2.223 178.361 176.000 0.229 0.000 0.978 179 Q CA 1.787 57.735 55.803 0.241 0.000 0.844 179 Q CB -0.660 28.349 28.738 0.452 0.000 0.898 179 Q HN 0.470 nan 8.270 nan 0.000 0.426 180 F N 1.736 121.763 119.950 0.128 0.000 2.075 180 F HA -0.241 4.286 4.527 0.001 0.000 0.297 180 F C 1.985 177.752 175.800 -0.054 0.000 1.113 180 F CA 1.179 59.203 58.000 0.040 0.000 1.218 180 F CB -0.559 38.395 39.000 -0.077 0.000 0.984 180 F HN 0.053 nan 8.300 nan 0.000 0.472 181 L N 0.094 121.156 121.223 -0.268 0.000 1.990 181 L HA -0.221 4.120 4.340 0.001 0.000 0.213 181 L C 2.300 178.986 176.870 -0.307 0.000 1.072 181 L CA 2.194 56.783 54.840 -0.417 0.000 0.755 181 L CB -1.641 40.181 42.059 -0.395 0.000 0.889 181 L HN 0.321 nan 8.230 nan 0.000 0.432 182 F N -0.420 119.398 119.950 -0.221 0.000 2.069 182 F HA -0.256 4.271 4.527 0.001 0.000 0.298 182 F C 2.226 178.009 175.800 -0.028 0.000 1.113 182 F CA 2.069 60.073 58.000 0.007 0.000 1.214 182 F CB -0.760 38.370 39.000 0.216 0.000 0.978 182 F HN 0.188 nan 8.300 nan 0.000 0.474 183 L N 0.790 121.830 121.223 -0.305 0.000 2.083 183 L HA -0.034 4.306 4.340 0.001 0.000 0.209 183 L C 2.417 179.098 176.870 -0.315 0.000 1.083 183 L CA 1.991 56.614 54.840 -0.363 0.000 0.752 183 L CB -1.520 40.401 42.059 -0.231 0.000 0.899 183 L HN 0.236 nan 8.230 nan 0.000 0.433 184 A N -1.059 121.526 122.820 -0.392 0.000 1.877 184 A HA -0.235 4.086 4.320 0.001 0.000 0.216 184 A C 2.378 179.755 177.584 -0.346 0.000 1.186 184 A CA 2.535 54.331 52.037 -0.401 0.000 0.620 184 A CB -1.393 17.206 19.000 -0.669 0.000 0.822 184 A HN 0.607 nan 8.150 nan 0.000 0.443 185 T N -2.812 111.544 114.554 -0.329 0.000 2.720 185 T HA -0.208 4.142 4.350 0.001 0.000 0.268 185 T C 1.726 176.282 174.700 -0.240 0.000 1.037 185 T CA 1.673 63.622 62.100 -0.252 0.000 1.144 185 T CB -0.565 68.207 68.868 -0.160 0.000 0.864 185 T HN 0.366 nan 8.240 nan 0.000 0.444 186 F N 2.397 122.066 119.950 -0.468 0.000 2.075 186 F HA 0.067 4.594 4.527 0.001 0.000 0.297 186 F C 2.050 177.689 175.800 -0.269 0.000 1.113 186 F CA 0.589 58.330 58.000 -0.433 0.000 1.218 186 F CB -0.582 38.012 39.000 -0.677 0.000 0.984 186 F HN 0.004 nan 8.300 nan 0.000 0.472 187 I N 1.134 121.439 120.570 -0.441 0.000 2.194 187 I HA -0.340 3.830 4.170 0.001 0.000 0.246 187 I C 1.696 177.722 176.117 -0.152 0.000 1.093 187 I CA 1.577 62.688 61.300 -0.316 0.000 1.355 187 I CB -1.455 36.460 38.000 -0.141 0.000 1.046 187 I HN 0.354 nan 8.210 nan 0.000 0.413 188 N N -0.694 117.891 118.700 -0.192 0.000 2.236 188 N HA -0.021 4.720 4.740 0.001 0.000 0.196 188 N C 0.982 176.363 175.510 -0.215 0.000 1.114 188 N CA 0.330 53.292 53.050 -0.146 0.000 0.859 188 N CB 0.388 38.779 38.487 -0.160 0.000 0.982 188 N HN 0.362 nan 8.380 nan 0.000 0.493 189 C N 1.407 120.558 119.300 -0.248 0.000 4.268 189 C HA -0.139 4.322 4.460 0.001 0.000 0.299 189 C C 0.996 175.844 174.990 -0.237 0.000 1.429 189 C CA 0.067 58.954 59.018 -0.219 0.000 2.018 189 C CB -2.158 25.472 27.740 -0.183 0.000 1.277 189 C HN 0.511 nan 8.230 nan 0.000 0.767 190 G N 0.397 109.050 108.800 -0.245 0.000 2.509 190 G HA2 0.706 4.666 3.960 0.001 0.000 0.328 190 G HA3 0.706 4.666 3.960 0.001 0.000 0.328 190 G C -0.257 174.481 174.900 -0.270 0.000 1.194 190 G CA -0.777 44.167 45.100 -0.260 0.000 0.967 190 G HN 0.737 nan 8.290 nan 0.000 0.488 191 R N -0.630 119.711 120.500 -0.265 0.000 2.541 191 R HA 0.280 4.621 4.340 0.001 0.000 0.263 191 R C 1.060 177.309 176.300 -0.085 0.000 1.112 191 R CA -0.696 55.266 56.100 -0.231 0.000 1.170 191 R CB 0.544 30.753 30.300 -0.151 0.000 1.167 191 R HN 0.467 nan 8.270 nan 0.000 0.582 192 F N 1.867 121.758 119.950 -0.099 0.000 2.043 192 F HA -0.287 4.240 4.527 0.001 0.000 0.297 192 F C 2.240 177.998 175.800 -0.069 0.000 1.121 192 F CA 2.350 60.308 58.000 -0.069 0.000 1.199 192 F CB -0.698 38.308 39.000 0.010 0.000 0.968 192 F HN 0.592 nan 8.300 nan 0.000 0.478 193 S N -0.197 115.331 115.700 -0.287 0.000 2.402 193 S HA -0.251 4.220 4.470 0.001 0.000 0.233 193 S C 1.716 176.130 174.600 -0.309 0.000 1.030 193 S CA 1.480 59.452 58.200 -0.380 0.000 1.003 193 S CB -0.965 62.156 63.200 -0.132 0.000 0.813 193 S HN 0.527 nan 8.310 nan 0.000 0.477 194 D N 1.379 121.637 120.400 -0.238 0.000 2.218 194 D HA -0.002 4.638 4.640 0.001 0.000 0.204 194 D C 1.802 177.968 176.300 -0.224 0.000 0.976 194 D CA 0.846 54.717 54.000 -0.215 0.000 0.853 194 D CB -0.114 40.558 40.800 -0.212 0.000 0.939 194 D HN 0.407 nan 8.370 nan 0.000 0.481 195 I N 0.566 120.975 120.570 -0.268 0.000 2.628 195 I HA -0.077 4.094 4.170 0.001 0.000 0.255 195 I C 2.292 178.281 176.117 -0.214 0.000 1.119 195 I CA 0.469 61.633 61.300 -0.226 0.000 1.448 195 I CB -0.808 37.041 38.000 -0.251 0.000 1.133 195 I HN -0.054 nan 8.210 nan 0.000 0.438 196 K N 1.704 121.854 120.400 -0.418 0.000 2.026 196 K HA -0.161 4.160 4.320 0.001 0.000 0.208 196 K C 1.303 177.801 176.600 -0.170 0.000 1.048 196 K CA 1.703 57.763 56.287 -0.379 0.000 0.929 196 K CB -0.147 31.865 32.500 -0.815 0.000 0.713 196 K HN 0.352 nan 8.250 nan 0.000 0.439 197 N N 0.479 119.072 118.700 -0.179 0.000 2.434 197 N HA 0.010 4.750 4.740 0.001 0.000 0.196 197 N C -0.562 174.923 175.510 -0.042 0.000 1.183 197 N CA -0.529 52.470 53.050 -0.085 0.000 0.849 197 N CB 0.515 38.942 38.487 -0.100 0.000 0.992 197 N HN -0.079 nan 8.380 nan 0.000 0.460 198 V N 1.403 121.298 119.914 -0.031 0.000 2.673 198 V HA -0.097 4.024 4.120 0.001 0.000 0.303 198 V C 0.384 176.519 176.094 0.068 0.000 1.046 198 V CA 0.206 62.498 62.300 -0.013 0.000 1.126 198 V CB 0.872 32.694 31.823 -0.002 0.000 0.934 198 V HN 0.197 nan 8.190 nan 0.000 0.487 199 D N 7.625 128.053 120.400 0.048 0.000 2.393 199 D HA 0.199 4.840 4.640 0.001 0.000 0.232 199 D C -0.959 175.466 176.300 0.207 0.000 1.192 199 D CA -2.177 51.895 54.000 0.119 0.000 0.882 199 D CB 1.412 42.253 40.800 0.068 0.000 1.038 199 D HN 0.264 nan 8.370 nan 0.000 0.499 200 P HA -0.212 nan 4.420 nan 0.000 0.218 200 P C 0.653 178.246 177.300 0.488 0.000 1.146 200 P CA 1.098 64.514 63.100 0.527 0.000 0.820 200 P CB 0.304 32.329 31.700 0.541 0.000 0.778 201 K N 0.048 120.643 120.400 0.325 0.000 2.525 201 K HA 0.042 4.362 4.320 0.001 0.000 0.192 201 K C 1.797 178.511 176.600 0.190 0.000 1.029 201 K CA 0.895 57.328 56.287 0.242 0.000 1.029 201 K CB -0.134 32.466 32.500 0.167 0.000 0.814 201 K HN 0.243 nan 8.250 nan 0.000 0.503 202 S N -0.215 115.586 115.700 0.167 0.000 2.556 202 S HA 0.130 4.601 4.470 0.001 0.000 0.216 202 S C 0.316 174.932 174.600 0.026 0.000 0.970 202 S CA -0.613 57.624 58.200 0.061 0.000 0.912 202 S CB -0.272 62.920 63.200 -0.012 0.000 0.790 202 S HN -0.008 nan 8.310 nan 0.000 0.504 203 F N 3.140 123.106 119.950 0.027 0.000 2.578 203 F HA 0.370 4.898 4.527 0.001 0.000 0.376 203 F C 0.988 176.784 175.800 -0.006 0.000 1.085 203 F CA 0.486 58.491 58.000 0.009 0.000 1.260 203 F CB 0.465 39.468 39.000 0.006 0.000 1.095 203 F HN 0.064 nan 8.300 nan 0.000 0.573 204 K N 3.452 123.910 120.400 0.096 0.000 2.509 204 K HA 0.568 4.889 4.320 0.001 0.000 0.266 204 K C -1.484 175.114 176.600 -0.004 0.000 0.987 204 K CA -1.020 55.288 56.287 0.034 0.000 0.868 204 K CB 2.376 34.853 32.500 -0.039 0.000 1.421 204 K HN 0.374 nan 8.250 nan 0.000 0.444 205 L N 2.262 123.464 121.223 -0.036 0.000 2.272 205 L HA 0.457 4.798 4.340 0.001 0.000 0.289 205 L C -0.777 175.998 176.870 -0.157 0.000 1.032 205 L CA -0.969 53.796 54.840 -0.126 0.000 0.810 205 L CB 1.396 43.373 42.059 -0.137 0.000 1.205 205 L HN 0.246 nan 8.230 nan 0.000 0.422 206 V N 3.099 122.887 119.914 -0.210 0.000 2.628 206 V HA 0.322 4.443 4.120 0.001 0.000 0.306 206 V C -0.101 175.816 176.094 -0.295 0.000 1.045 206 V CA -0.835 61.339 62.300 -0.209 0.000 0.905 206 V CB 2.005 33.718 31.823 -0.182 0.000 0.997 206 V HN 0.697 nan 8.190 nan 0.000 0.436 207 Q N 3.067 122.708 119.800 -0.266 0.000 2.327 207 Q HA 0.316 4.656 4.340 0.001 0.000 0.254 207 Q C -0.384 175.450 176.000 -0.277 0.000 0.952 207 Q CA -0.110 55.494 55.803 -0.332 0.000 0.884 207 Q CB 0.944 29.541 28.738 -0.234 0.000 1.224 207 Q HN 0.667 nan 8.270 nan 0.000 0.422 208 N N 1.474 119.991 118.700 -0.305 0.000 2.500 208 N HA 0.042 4.782 4.740 0.001 0.000 0.291 208 N C 0.033 175.437 175.510 -0.177 0.000 1.092 208 N CA -0.199 52.725 53.050 -0.211 0.000 0.890 208 N CB 1.208 39.549 38.487 -0.243 0.000 1.466 208 N HN 0.633 nan 8.380 nan 0.000 0.507 209 K N 2.460 122.753 120.400 -0.177 0.000 2.442 209 K HA -0.119 4.201 4.320 0.001 0.000 0.199 209 K C 0.150 176.546 176.600 -0.339 0.000 1.044 209 K CA 1.325 57.450 56.287 -0.271 0.000 0.941 209 K CB -0.063 32.215 32.500 -0.370 0.000 0.759 209 K HN 0.498 nan 8.250 nan 0.000 0.472 210 Y N 0.242 120.474 120.300 -0.113 0.000 2.500 210 Y HA 0.231 4.781 4.550 0.001 0.000 0.284 210 Y C 1.566 177.470 175.900 0.008 0.000 1.118 210 Y CA 0.015 58.037 58.100 -0.130 0.000 1.241 210 Y CB 0.549 38.757 38.460 -0.420 0.000 1.171 210 Y HN -0.113 nan 8.280 nan 0.000 0.540 211 L N -1.293 119.982 121.223 0.087 0.000 2.766 211 L HA 0.430 4.770 4.340 0.001 0.000 0.242 211 L C 1.504 178.333 176.870 -0.068 0.000 1.136 211 L CA 0.513 55.371 54.840 0.030 0.000 0.933 211 L CB 0.305 42.380 42.059 0.027 0.000 1.241 211 L HN 0.403 nan 8.230 nan 0.000 0.522 212 G N 1.116 109.830 108.800 -0.144 0.000 5.347 212 G HA2 -0.298 3.663 3.960 0.001 0.000 0.299 212 G HA3 -0.298 3.663 3.960 0.001 0.000 0.299 212 G C 0.152 174.548 174.900 -0.840 0.000 1.492 212 G CA 0.167 45.045 45.100 -0.369 0.000 0.991 212 G HN 0.344 nan 8.290 nan 0.000 0.749 213 V N -0.187 119.205 119.914 -0.870 0.000 3.114 213 V HA 0.901 5.022 4.120 0.001 0.000 0.308 213 V C -0.080 175.740 176.094 -0.457 0.000 1.168 213 V CA -0.401 61.417 62.300 -0.803 0.000 1.015 213 V CB 1.860 33.007 31.823 -1.127 0.000 1.050 213 V HN 1.853 nan 8.190 nan 0.000 0.433 214 I N -0.336 120.025 120.570 -0.349 0.000 2.994 214 I HA 0.678 4.849 4.170 0.001 0.000 0.306 214 I C -1.008 175.068 176.117 -0.069 0.000 1.195 214 I CA -1.181 60.042 61.300 -0.129 0.000 1.001 214 I CB 2.488 40.379 38.000 -0.182 0.000 1.244 214 I HN 0.641 nan 8.210 nan 0.000 0.437 215 I N 3.029 123.678 120.570 0.131 0.000 2.371 215 I HA 0.305 4.476 4.170 0.001 0.000 0.290 215 I C -0.145 176.029 176.117 0.095 0.000 1.028 215 I CA -0.080 61.328 61.300 0.180 0.000 1.345 215 I CB 1.245 39.487 38.000 0.403 0.000 1.407 215 I HN 0.619 nan 8.210 nan 0.000 0.501 216 Q N 6.599 126.336 119.800 -0.105 0.000 2.353 216 Q HA 0.580 4.920 4.340 0.001 0.000 0.268 216 Q C -1.318 174.397 176.000 -0.474 0.000 1.045 216 Q CA -0.683 54.845 55.803 -0.458 0.000 0.811 216 Q CB 2.443 30.852 28.738 -0.548 0.000 1.305 216 Q HN 0.932 nan 8.270 nan 0.000 0.447 217 C N 1.353 120.288 119.300 -0.608 0.000 3.108 217 C HA 0.904 5.365 4.460 0.001 0.000 0.321 217 C C -1.144 173.669 174.990 -0.295 0.000 1.357 217 C CA -1.084 57.579 59.018 -0.592 0.000 1.562 217 C CB 0.565 27.631 27.740 -1.123 0.000 2.003 217 C HN 0.866 nan 8.230 nan 0.000 0.460 218 L N 1.378 122.490 121.223 -0.185 0.000 2.365 218 L HA 0.874 5.214 4.340 0.001 0.000 0.273 218 L C -0.793 176.000 176.870 -0.128 0.000 1.000 218 L CA -0.330 54.452 54.840 -0.097 0.000 0.819 218 L CB 2.023 44.061 42.059 -0.035 0.000 1.284 218 L HN 0.778 nan 8.230 nan 0.000 0.418 219 V N 3.748 123.568 119.914 -0.156 0.000 2.448 219 V HA 0.500 4.620 4.120 0.001 0.000 0.295 219 V C 0.387 176.401 176.094 -0.133 0.000 1.025 219 V CA -0.274 61.946 62.300 -0.134 0.000 0.859 219 V CB 1.099 32.831 31.823 -0.151 0.000 0.988 219 V HN 0.935 nan 8.190 nan 0.000 0.431 220 T N 1.580 116.075 114.554 -0.098 0.000 3.056 220 T HA 0.063 4.414 4.350 0.001 0.000 0.241 220 T C 0.937 175.590 174.700 -0.078 0.000 1.006 220 T CA 0.271 62.318 62.100 -0.088 0.000 1.115 220 T CB 0.155 68.986 68.868 -0.061 0.000 0.939 220 T HN 0.721 nan 8.240 nan 0.000 0.462 221 E N 3.576 123.734 120.200 -0.069 0.000 2.148 221 E HA 0.102 4.452 4.350 0.001 0.000 0.308 221 E C -0.019 176.533 176.600 -0.080 0.000 1.278 221 E CA -0.339 56.023 56.400 -0.063 0.000 1.368 221 E CB -0.121 29.551 29.700 -0.048 0.000 1.229 221 E HN 0.474 nan 8.360 nan 0.000 0.494 222 T N -1.823 112.677 114.554 -0.089 0.000 2.881 222 T HA 0.175 4.526 4.350 0.001 0.000 0.278 222 T C 1.172 175.823 174.700 -0.081 0.000 0.982 222 T CA -0.790 61.249 62.100 -0.101 0.000 0.989 222 T CB 1.765 70.559 68.868 -0.124 0.000 1.058 222 T HN 0.215 nan 8.240 nan 0.000 0.529 223 K N 0.159 120.511 120.400 -0.080 0.000 2.020 223 K HA -0.157 4.163 4.320 0.001 0.000 0.212 223 K C 1.971 178.543 176.600 -0.048 0.000 1.050 223 K CA 2.064 58.317 56.287 -0.056 0.000 0.929 223 K CB -0.802 31.670 32.500 -0.046 0.000 0.714 223 K HN 0.855 nan 8.250 nan 0.000 0.443 224 T N -2.079 112.439 114.554 -0.060 0.000 3.219 224 T HA 0.129 4.480 4.350 0.001 0.000 0.249 224 T C 0.512 175.187 174.700 -0.042 0.000 1.099 224 T CA 0.440 62.514 62.100 -0.043 0.000 0.988 224 T CB -0.012 68.826 68.868 -0.051 0.000 0.999 224 T HN 0.246 nan 8.240 nan 0.000 0.550 225 S N -0.731 114.939 115.700 -0.051 0.000 3.358 225 S HA -0.132 4.339 4.470 0.001 0.000 0.309 225 S C 0.289 174.855 174.600 -0.056 0.000 1.247 225 S CA 0.661 58.833 58.200 -0.047 0.000 0.961 225 S CB -2.154 61.031 63.200 -0.025 0.000 1.074 225 S HN 0.632 nan 8.310 nan 0.000 0.625 226 V N 2.442 122.313 119.914 -0.072 0.000 2.333 226 V HA 0.354 4.474 4.120 0.001 0.000 0.274 226 V C 0.781 176.807 176.094 -0.113 0.000 1.028 226 V CA -0.458 61.793 62.300 -0.081 0.000 0.851 226 V CB 1.552 33.329 31.823 -0.078 0.000 1.000 226 V HN 0.410 nan 8.190 nan 0.000 0.456 227 S N 5.496 121.123 115.700 -0.121 0.000 2.566 227 S HA 0.435 4.906 4.470 0.001 0.000 0.280 227 S C 0.230 174.698 174.600 -0.219 0.000 1.343 227 S CA -0.246 57.855 58.200 -0.166 0.000 1.036 227 S CB 0.350 63.447 63.200 -0.170 0.000 0.866 227 S HN 0.919 nan 8.310 nan 0.000 0.526 228 R N 0.926 121.266 120.500 -0.267 0.000 2.764 228 R HA 0.524 4.865 4.340 0.001 0.000 0.270 228 R C -1.605 174.485 176.300 -0.350 0.000 1.014 228 R CA -0.977 54.949 56.100 -0.290 0.000 0.904 228 R CB 0.720 30.904 30.300 -0.193 0.000 1.236 228 R HN 0.520 nan 8.270 nan 0.000 0.466 229 H N 0.762 119.753 119.070 -0.132 0.000 2.483 229 H HA 0.483 5.040 4.556 0.001 0.000 0.338 229 H C -0.289 174.842 175.328 -0.328 0.000 1.152 229 H CA -0.567 55.306 56.048 -0.292 0.000 1.264 229 H CB 1.520 31.059 29.762 -0.371 0.000 1.510 229 H HN 0.302 nan 8.280 nan 0.000 0.530 230 I N 3.146 123.484 120.570 -0.388 0.000 2.465 230 I HA 0.197 4.368 4.170 0.001 0.000 0.291 230 I C -0.518 175.224 176.117 -0.625 0.000 1.014 230 I CA -0.650 60.428 61.300 -0.370 0.000 1.093 230 I CB 0.947 38.745 38.000 -0.336 0.000 1.267 230 I HN 0.451 nan 8.210 nan 0.000 0.431 231 Y N 5.346 125.446 120.300 -0.333 0.000 2.621 231 Y HA 0.680 5.231 4.550 0.001 0.000 0.334 231 Y C -0.596 174.919 175.900 -0.642 0.000 1.074 231 Y CA -1.058 56.894 58.100 -0.247 0.000 1.149 231 Y CB 1.752 40.331 38.460 0.198 0.000 1.302 231 Y HN 0.261 nan 8.280 nan 0.000 0.501 232 F N 1.759 121.950 119.950 0.401 0.000 2.588 232 F HA 0.579 5.106 4.527 0.001 0.000 0.314 232 F C -1.140 174.803 175.800 0.238 0.000 1.134 232 F CA -1.030 57.069 58.000 0.164 0.000 0.961 232 F CB 1.650 40.755 39.000 0.176 0.000 1.239 232 F HN 0.349 nan 8.300 nan 0.000 0.448 233 F N -0.573 119.574 119.950 0.329 0.000 2.686 233 F HA 0.664 5.192 4.527 0.001 0.000 0.311 233 F C -0.449 175.480 175.800 0.215 0.000 1.128 233 F CA -1.554 56.575 58.000 0.215 0.000 0.946 233 F CB 1.022 40.130 39.000 0.180 0.000 1.336 233 F HN 0.301 nan 8.300 nan 0.000 0.457 234 S N 0.950 116.864 115.700 0.357 0.000 2.549 234 S HA 0.668 5.138 4.470 0.001 0.000 0.283 234 S C -0.358 174.628 174.600 0.642 0.000 1.320 234 S CA 0.241 58.667 58.200 0.376 0.000 1.058 234 S CB -0.001 63.450 63.200 0.418 0.000 0.882 234 S HN 1.285 nan 8.310 nan 0.000 0.498 235 A N 5.230 128.332 122.820 0.469 0.000 2.393 235 A HA 0.597 4.918 4.320 0.001 0.000 0.306 235 A C -0.155 177.374 177.584 -0.091 0.000 1.050 235 A CA -0.855 51.343 52.037 0.267 0.000 0.724 235 A CB 1.060 20.154 19.000 0.156 0.000 1.248 235 A HN 0.906 nan 8.150 nan 0.000 0.424 236 R N 1.486 121.557 120.500 -0.714 0.000 2.438 236 R HA 0.504 4.845 4.340 0.001 0.000 0.287 236 R C 0.532 176.593 176.300 -0.399 0.000 1.077 236 R CA 1.454 57.115 56.100 -0.731 0.000 1.034 236 R CB 0.456 30.086 30.300 -1.118 0.000 0.993 236 R HN 1.992 nan 8.270 nan 0.000 0.459 237 G N 2.725 111.387 108.800 -0.231 0.000 2.373 237 G HA2 -0.175 3.786 3.960 0.001 0.000 0.634 237 G HA3 -0.175 3.786 3.960 0.001 0.000 0.634 237 G C -0.035 174.822 174.900 -0.073 0.000 1.267 237 G CA -0.371 44.621 45.100 -0.180 0.000 1.008 237 G HN 0.654 nan 8.290 nan 0.000 0.497 238 R N -0.739 119.739 120.500 -0.037 0.000 2.235 238 R HA 0.121 4.462 4.340 0.001 0.000 0.213 238 R C 0.714 177.091 176.300 0.129 0.000 1.059 238 R CA 0.776 56.906 56.100 0.050 0.000 0.997 238 R CB -0.044 30.297 30.300 0.069 0.000 0.884 238 R HN 0.344 nan 8.270 nan 0.000 0.462 239 I N 1.479 122.106 120.570 0.095 0.000 2.330 239 I HA 0.146 4.317 4.170 0.001 0.000 0.286 239 I C -0.702 175.540 176.117 0.209 0.000 1.025 239 I CA -1.159 60.282 61.300 0.234 0.000 1.197 239 I CB 1.041 39.195 38.000 0.256 0.000 1.358 239 I HN -0.144 nan 8.210 nan 0.000 0.467 240 D N 8.932 129.542 120.400 0.348 0.000 2.453 240 D HA 0.409 5.049 4.640 0.001 0.000 0.238 240 D C -1.916 174.615 176.300 0.385 0.000 1.088 240 D CA -2.111 52.072 54.000 0.304 0.000 0.854 240 D CB 2.559 43.536 40.800 0.295 0.000 1.076 240 D HN 0.069 nan 8.370 nan 0.000 0.533 241 P HA -0.167 nan 4.420 nan 0.000 0.216 241 P C 1.731 179.194 177.300 0.272 0.000 1.157 241 P CA 1.032 64.273 63.100 0.234 0.000 0.880 241 P CB 0.269 31.933 31.700 -0.061 0.000 0.791 242 L N -1.387 119.931 121.223 0.158 0.000 2.081 242 L HA -0.183 4.157 4.340 0.001 0.000 0.212 242 L C 2.326 179.280 176.870 0.140 0.000 1.080 242 L CA 1.460 56.341 54.840 0.069 0.000 0.754 242 L CB -1.100 40.828 42.059 -0.220 0.000 0.893 242 L HN -0.077 nan 8.230 nan 0.000 0.433 243 V N -1.207 118.837 119.914 0.217 0.000 2.295 243 V HA -0.305 3.816 4.120 0.001 0.000 0.246 243 V C 2.170 178.278 176.094 0.023 0.000 1.049 243 V CA 1.795 64.162 62.300 0.110 0.000 1.024 243 V CB -0.699 31.149 31.823 0.041 0.000 0.648 243 V HN 0.301 nan 8.190 nan 0.000 0.447 244 Y N -0.635 119.762 120.300 0.162 0.000 2.352 244 Y HA -0.127 4.424 4.550 0.001 0.000 0.292 244 Y C 2.132 178.135 175.900 0.171 0.000 1.136 244 Y CA 1.264 59.485 58.100 0.202 0.000 1.227 244 Y CB -0.372 38.255 38.460 0.277 0.000 0.991 244 Y HN 0.209 nan 8.280 nan 0.000 0.545 245 L N 0.453 121.806 121.223 0.216 0.000 2.056 245 L HA -0.167 4.174 4.340 0.001 0.000 0.207 245 L C 1.842 178.590 176.870 -0.203 0.000 1.078 245 L CA 2.101 56.879 54.840 -0.104 0.000 0.749 245 L CB -0.910 40.993 42.059 -0.259 0.000 0.901 245 L HN 0.195 nan 8.230 nan 0.000 0.433 246 D N -0.881 119.471 120.400 -0.081 0.000 2.092 246 D HA -0.223 4.418 4.640 0.001 0.000 0.193 246 D C 1.941 178.238 176.300 -0.006 0.000 0.994 246 D CA 1.422 55.413 54.000 -0.015 0.000 0.828 246 D CB 0.037 40.890 40.800 0.089 0.000 0.963 246 D HN 0.340 nan 8.370 nan 0.000 0.450 247 E N -0.402 119.793 120.200 -0.007 0.000 2.085 247 E HA -0.170 4.181 4.350 0.001 0.000 0.194 247 E C 1.990 178.579 176.600 -0.017 0.000 0.994 247 E CA 0.511 56.908 56.400 -0.005 0.000 0.801 247 E CB -0.658 29.037 29.700 -0.009 0.000 0.743 247 E HN 0.448 nan 8.360 nan 0.000 0.453 248 F N 1.706 121.525 119.950 -0.219 0.000 2.046 248 F HA -0.188 4.339 4.527 0.001 0.000 0.297 248 F C 2.185 177.791 175.800 -0.324 0.000 1.123 248 F CA 1.377 59.146 58.000 -0.384 0.000 1.199 248 F CB -0.723 37.656 39.000 -1.036 0.000 0.972 248 F HN -0.081 nan 8.300 nan 0.000 0.474 249 L N 0.226 120.927 121.223 -0.870 0.000 2.081 249 L HA -0.225 4.116 4.340 0.001 0.000 0.212 249 L C 2.343 179.129 176.870 -0.140 0.000 1.080 249 L CA 1.582 55.903 54.840 -0.865 0.000 0.754 249 L CB -0.675 40.778 42.059 -1.011 0.000 0.893 249 L HN 0.131 nan 8.230 nan 0.000 0.433 250 R N -0.150 120.331 120.500 -0.032 0.000 2.325 250 R HA 0.035 4.376 4.340 0.001 0.000 0.214 250 R C 0.786 177.075 176.300 -0.017 0.000 0.961 250 R CA 0.135 56.267 56.100 0.052 0.000 1.086 250 R CB -0.019 30.311 30.300 0.050 0.000 1.037 250 R HN 0.458 nan 8.270 nan 0.000 0.493 251 N N -1.201 117.457 118.700 -0.071 0.000 2.104 251 N HA 0.082 4.823 4.740 0.001 0.000 0.227 251 N C -0.321 175.143 175.510 -0.077 0.000 1.321 251 N CA 0.150 53.166 53.050 -0.057 0.000 0.877 251 N CB 1.185 39.655 38.487 -0.028 0.000 1.117 251 N HN -0.105 nan 8.380 nan 0.000 0.486 252 S N 0.287 115.907 115.700 -0.135 0.000 2.726 252 S HA 0.530 5.001 4.470 0.001 0.000 0.308 252 S C -0.735 173.799 174.600 -0.111 0.000 1.115 252 S CA -0.506 57.636 58.200 -0.097 0.000 0.965 252 S CB 2.214 65.373 63.200 -0.069 0.000 1.145 252 S HN 0.041 nan 8.310 nan 0.000 0.532 253 E N 0.550 120.624 120.200 -0.210 0.000 2.393 253 E HA 0.408 4.758 4.350 0.001 0.000 0.273 253 E C -2.874 173.341 176.600 -0.641 0.000 0.918 253 E CA -2.298 53.703 56.400 -0.665 0.000 0.773 253 E CB 1.149 30.549 29.700 -0.500 0.000 1.275 253 E HN 0.239 nan 8.360 nan 0.000 0.451 254 P HA -0.021 nan 4.420 nan 0.000 0.265 254 P C -1.018 176.018 177.300 -0.440 0.000 1.187 254 P CA 0.089 62.766 63.100 -0.705 0.000 0.766 254 P CB 0.433 31.448 31.700 -1.142 0.000 0.820 255 V N 4.548 124.356 119.914 -0.176 0.000 2.495 255 V HA 0.241 4.361 4.120 0.001 0.000 0.298 255 V C 0.385 176.527 176.094 0.080 0.000 1.031 255 V CA -0.832 61.443 62.300 -0.042 0.000 0.871 255 V CB 1.497 33.355 31.823 0.058 0.000 0.988 255 V HN 0.389 nan 8.190 nan 0.000 0.432 256 L N 3.794 125.095 121.223 0.129 0.000 2.513 256 L HA 0.179 4.519 4.340 0.001 0.000 0.272 256 L C 0.732 177.699 176.870 0.162 0.000 1.187 256 L CA -0.192 54.792 54.840 0.240 0.000 0.895 256 L CB 0.254 42.410 42.059 0.162 0.000 1.147 256 L HN 0.566 nan 8.230 nan 0.000 0.483 257 K N 5.101 125.601 120.400 0.166 0.000 2.402 257 K HA -0.037 4.284 4.320 0.001 0.000 0.279 257 K C 0.084 176.728 176.600 0.074 0.000 1.082 257 K CA 0.338 56.688 56.287 0.105 0.000 1.080 257 K CB 0.103 32.653 32.500 0.083 0.000 0.899 257 K HN 0.401 nan 8.250 nan 0.000 0.469 258 R N 3.382 123.924 120.500 0.070 0.000 2.590 258 R HA 0.118 4.459 4.340 0.001 0.000 0.274 258 R C -0.749 175.587 176.300 0.061 0.000 1.061 258 R CA -0.473 55.666 56.100 0.065 0.000 1.081 258 R CB 0.548 30.892 30.300 0.073 0.000 0.984 258 R HN 0.428 nan 8.270 nan 0.000 0.448 259 V N 5.053 125.003 119.914 0.060 0.000 2.555 259 V HA 0.035 4.155 4.120 0.001 0.000 0.286 259 V C 0.476 176.649 176.094 0.132 0.000 1.044 259 V CA 0.124 62.462 62.300 0.063 0.000 1.026 259 V CB 1.206 33.045 31.823 0.027 0.000 0.981 259 V HN 0.853 nan 8.190 nan 0.000 0.480 260 N N 4.860 123.633 118.700 0.122 0.000 2.299 260 N HA 0.205 4.946 4.740 0.001 0.000 0.246 260 N C -0.079 175.525 175.510 0.157 0.000 1.254 260 N CA -0.208 52.927 53.050 0.142 0.000 0.879 260 N CB 0.794 39.291 38.487 0.016 0.000 1.214 260 N HN 0.836 nan 8.380 nan 0.000 0.510 261 R N -1.896 118.743 120.500 0.231 0.000 2.604 261 R HA 0.201 4.542 4.340 0.001 0.000 0.261 261 R C 0.537 176.909 176.300 0.120 0.000 1.080 261 R CA -0.538 55.683 56.100 0.201 0.000 0.917 261 R CB -0.198 30.142 30.300 0.065 0.000 1.252 261 R HN -0.120 nan 8.270 nan 0.000 0.456 262 T N -0.983 113.629 114.554 0.096 0.000 2.996 262 T HA -0.033 4.317 4.350 0.001 0.000 0.271 262 T C 1.164 175.877 174.700 0.022 0.000 1.126 262 T CA 0.749 62.852 62.100 0.005 0.000 1.103 262 T CB -0.474 68.448 68.868 0.091 0.000 0.870 262 T HN 0.730 nan 8.240 nan 0.000 0.528 263 G N 2.183 111.007 108.800 0.040 0.000 2.647 263 G HA2 0.166 4.126 3.960 0.001 0.000 0.234 263 G HA3 0.166 4.126 3.960 0.001 0.000 0.234 263 G C 0.778 175.683 174.900 0.008 0.000 1.252 263 G CA -0.114 45.007 45.100 0.034 0.000 0.846 263 G HN 0.518 nan 8.290 nan 0.000 0.589 264 N N -0.706 117.998 118.700 0.007 0.000 2.236 264 N HA -0.040 4.701 4.740 0.001 0.000 0.196 264 N C 0.350 175.856 175.510 -0.007 0.000 1.114 264 N CA -0.165 52.880 53.050 -0.008 0.000 0.859 264 N CB 0.232 38.714 38.487 -0.008 0.000 0.982 264 N HN 0.179 nan 8.380 nan 0.000 0.493 265 S N 0.941 116.642 115.700 0.000 0.000 2.887 265 S HA -0.036 4.434 4.470 0.001 0.000 0.337 265 S C 0.857 175.453 174.600 -0.007 0.000 1.209 265 S CA 0.048 58.247 58.200 -0.001 0.000 1.186 265 S CB 0.478 63.681 63.200 0.004 0.000 0.925 265 S HN 0.456 nan 8.310 nan 0.000 0.522 266 S N 2.464 118.158 115.700 -0.011 0.000 2.603 266 S HA 0.081 4.552 4.470 0.001 0.000 0.232 266 S C 1.617 176.207 174.600 -0.017 0.000 1.016 266 S CA 0.257 58.448 58.200 -0.015 0.000 0.976 266 S CB -0.043 63.146 63.200 -0.018 0.000 0.921 266 S HN 0.752 nan 8.310 nan 0.000 0.516 267 S N 2.513 118.206 115.700 -0.013 0.000 2.404 267 S HA 0.083 4.554 4.470 0.001 0.000 0.191 267 S C 0.458 175.049 174.600 -0.016 0.000 1.254 267 S CA 0.203 58.395 58.200 -0.013 0.000 1.821 267 S CB -1.109 62.086 63.200 -0.009 0.000 0.822 267 S HN 0.618 nan 8.310 nan 0.000 0.370 268 N N 2.614 121.306 118.700 -0.012 0.000 2.458 268 N HA 0.499 5.239 4.740 0.001 0.000 0.270 268 N C -0.724 174.778 175.510 -0.013 0.000 1.102 268 N CA -0.327 52.715 53.050 -0.013 0.000 0.967 268 N CB 0.516 38.997 38.487 -0.010 0.000 1.078 268 N HN 0.619 nan 8.380 nan 0.000 0.471 269 K N 0.216 120.606 120.400 -0.017 0.000 2.870 269 K HA 0.027 4.348 4.320 0.001 0.000 0.290 269 K C -1.752 174.837 176.600 -0.019 0.000 1.070 269 K CA -1.088 55.190 56.287 -0.014 0.000 0.843 269 K CB 0.549 33.042 32.500 -0.012 0.000 1.475 269 K HN 0.429 nan 8.250 nan 0.000 0.359 270 Q N 0.951 120.746 119.800 -0.008 0.000 2.327 270 Q HA 0.149 4.489 4.340 0.001 0.000 0.254 270 Q C -0.056 175.932 176.000 -0.021 0.000 0.952 270 Q CA -0.018 55.784 55.803 -0.002 0.000 0.884 270 Q CB 1.268 30.027 28.738 0.034 0.000 1.224 270 Q HN 0.779 nan 8.270 nan 0.000 0.422 271 E N 2.018 122.163 120.200 -0.091 0.000 2.447 271 E HA 0.057 4.407 4.350 0.001 0.000 0.195 271 E C -0.388 176.160 176.600 -0.087 0.000 1.028 271 E CA 0.110 56.403 56.400 -0.178 0.000 0.876 271 E CB 0.160 29.631 29.700 -0.382 0.000 0.885 271 E HN 0.664 nan 8.360 nan 0.000 0.500 272 Y N 0.839 121.169 120.300 0.050 0.000 2.662 272 Y HA 0.341 4.891 4.550 0.001 0.000 0.335 272 Y C -0.287 175.667 175.900 0.089 0.000 1.066 272 Y CA -1.531 56.611 58.100 0.071 0.000 1.116 272 Y CB 2.024 40.542 38.460 0.097 0.000 1.308 272 Y HN -0.085 nan 8.280 nan 0.000 0.502 273 Q N 0.086 120.062 119.800 0.294 0.000 2.418 273 Q HA 0.314 4.655 4.340 0.001 0.000 0.282 273 Q C -0.989 175.157 176.000 0.244 0.000 1.044 273 Q CA -0.819 55.105 55.803 0.203 0.000 0.813 273 Q CB 2.379 31.192 28.738 0.124 0.000 1.428 273 Q HN 0.633 nan 8.270 nan 0.000 0.402 274 L N 0.633 122.000 121.223 0.240 0.000 2.056 274 L HA 0.166 4.507 4.340 0.001 0.000 0.207 274 L C 0.037 177.127 176.870 0.366 0.000 1.078 274 L CA 1.772 56.816 54.840 0.340 0.000 0.749 274 L CB 0.058 42.286 42.059 0.282 0.000 0.901 274 L HN 0.666 nan 8.230 nan 0.000 0.433 275 L N -1.775 119.577 121.223 0.214 0.000 2.257 275 L HA 0.388 4.729 4.340 0.001 0.000 0.257 275 L C -0.152 176.828 176.870 0.184 0.000 1.033 275 L CA -1.105 53.872 54.840 0.228 0.000 0.835 275 L CB 1.282 43.449 42.059 0.179 0.000 1.398 275 L HN -0.294 nan 8.230 nan 0.000 0.429 276 K N 0.586 121.115 120.400 0.215 0.000 2.205 276 K HA 0.140 4.461 4.320 0.001 0.000 0.279 276 K C -0.024 176.737 176.600 0.268 0.000 1.027 276 K CA -0.608 55.792 56.287 0.189 0.000 0.932 276 K CB 1.290 33.881 32.500 0.151 0.000 1.032 276 K HN 0.482 nan 8.250 nan 0.000 0.466 277 D N 1.564 122.095 120.400 0.218 0.000 2.158 277 D HA -0.180 4.460 4.640 0.001 0.000 0.197 277 D C 0.815 177.285 176.300 0.283 0.000 0.995 277 D CA 1.437 55.603 54.000 0.277 0.000 0.846 277 D CB 0.158 41.061 40.800 0.172 0.000 0.941 277 D HN 0.450 nan 8.370 nan 0.000 0.456 278 N N 0.665 119.474 118.700 0.181 0.000 2.467 278 N HA -0.055 4.686 4.740 0.001 0.000 0.184 278 N C 1.826 177.396 175.510 0.100 0.000 1.106 278 N CA -0.071 53.049 53.050 0.117 0.000 0.892 278 N CB -0.015 38.525 38.487 0.089 0.000 0.969 278 N HN 0.167 nan 8.380 nan 0.000 0.454 279 L N 0.761 122.085 121.223 0.168 0.000 2.081 279 L HA -0.106 4.235 4.340 0.001 0.000 0.212 279 L C 2.011 178.884 176.870 0.006 0.000 1.080 279 L CA 1.324 56.262 54.840 0.164 0.000 0.754 279 L CB -0.872 41.356 42.059 0.282 0.000 0.893 279 L HN -0.031 nan 8.230 nan 0.000 0.433 280 V N -0.360 119.332 119.914 -0.370 0.000 2.392 280 V HA -0.325 3.795 4.120 0.001 0.000 0.249 280 V C 2.903 178.908 176.094 -0.149 0.000 1.059 280 V CA 2.132 64.079 62.300 -0.589 0.000 1.051 280 V CB -0.386 30.759 31.823 -1.129 0.000 0.658 280 V HN 0.663 nan 8.190 nan 0.000 0.455 281 R N 1.182 121.640 120.500 -0.070 0.000 2.070 281 R HA -0.131 4.210 4.340 0.001 0.000 0.233 281 R C 2.668 178.984 176.300 0.027 0.000 1.137 281 R CA 2.397 58.493 56.100 -0.007 0.000 0.945 281 R CB -0.955 29.357 30.300 0.019 0.000 0.845 281 R HN 0.733 nan 8.270 nan 0.000 0.430 282 S N -0.808 114.942 115.700 0.083 0.000 2.368 282 S HA -0.211 4.259 4.470 0.001 0.000 0.225 282 S C 2.086 176.707 174.600 0.035 0.000 1.030 282 S CA 1.166 59.444 58.200 0.130 0.000 0.999 282 S CB -0.904 62.454 63.200 0.263 0.000 0.844 282 S HN 0.489 nan 8.310 nan 0.000 0.459 283 Y N 3.567 123.806 120.300 -0.101 0.000 2.128 283 Y HA -0.120 4.430 4.550 0.001 0.000 0.284 283 Y C 2.159 177.910 175.900 -0.247 0.000 1.154 283 Y CA 1.931 59.826 58.100 -0.342 0.000 1.149 283 Y CB -0.779 37.588 38.460 -0.155 0.000 0.976 283 Y HN 0.220 nan 8.280 nan 0.000 0.505 284 N N 0.492 119.097 118.700 -0.159 0.000 2.142 284 N HA -0.170 4.571 4.740 0.001 0.000 0.186 284 N C 1.881 177.285 175.510 -0.177 0.000 1.023 284 N CA 1.417 54.354 53.050 -0.188 0.000 0.852 284 N CB -0.463 37.997 38.487 -0.045 0.000 0.998 284 N HN 0.375 nan 8.380 nan 0.000 0.424 285 K N 0.650 120.983 120.400 -0.112 0.000 2.063 285 K HA -0.063 4.258 4.320 0.001 0.000 0.208 285 K C 1.874 178.403 176.600 -0.118 0.000 1.048 285 K CA 1.272 57.515 56.287 -0.074 0.000 0.928 285 K CB -0.043 32.446 32.500 -0.017 0.000 0.713 285 K HN 0.136 nan 8.250 nan 0.000 0.442 286 A N 0.967 123.667 122.820 -0.200 0.000 1.855 286 A HA -0.147 4.174 4.320 0.001 0.000 0.215 286 A C 1.980 179.401 177.584 -0.272 0.000 1.191 286 A CA 1.019 52.932 52.037 -0.207 0.000 0.613 286 A CB -0.631 18.141 19.000 -0.380 0.000 0.829 286 A HN 0.281 nan 8.150 nan 0.000 0.442 287 L N 0.063 121.045 121.223 -0.401 0.000 2.081 287 L HA -0.186 4.154 4.340 0.001 0.000 0.212 287 L C 2.326 178.943 176.870 -0.422 0.000 1.080 287 L CA 2.634 57.133 54.840 -0.570 0.000 0.754 287 L CB -0.658 40.990 42.059 -0.684 0.000 0.893 287 L HN 0.497 nan 8.230 nan 0.000 0.433 288 K N -0.570 119.696 120.400 -0.223 0.000 2.026 288 K HA -0.176 4.145 4.320 0.001 0.000 0.208 288 K C 2.094 178.643 176.600 -0.085 0.000 1.048 288 K CA 1.610 57.845 56.287 -0.087 0.000 0.929 288 K CB -0.072 32.402 32.500 -0.045 0.000 0.713 288 K HN 0.220 nan 8.250 nan 0.000 0.439 289 K N 0.204 120.540 120.400 -0.107 0.000 1.991 289 K HA -0.017 4.304 4.320 0.001 0.000 0.207 289 K C 1.332 177.861 176.600 -0.118 0.000 1.045 289 K CA 1.309 57.547 56.287 -0.082 0.000 0.937 289 K CB -0.248 32.219 32.500 -0.055 0.000 0.720 289 K HN 0.234 nan 8.250 nan 0.000 0.438 290 N N 1.621 120.207 118.700 -0.190 0.000 2.617 290 N HA -0.024 4.717 4.740 0.001 0.000 0.198 290 N C -0.150 175.195 175.510 -0.274 0.000 1.317 290 N CA 0.190 53.096 53.050 -0.239 0.000 0.892 290 N CB -0.274 38.005 38.487 -0.347 0.000 1.041 290 N HN 0.121 nan 8.380 nan 0.000 0.450 291 A N 2.010 124.712 122.820 -0.198 0.000 2.353 291 A HA -0.092 4.229 4.320 0.001 0.000 0.315 291 A C -0.929 176.609 177.584 -0.077 0.000 1.307 291 A CA -0.442 51.542 52.037 -0.089 0.000 1.294 291 A CB -0.315 18.704 19.000 0.031 0.000 0.769 291 A HN 0.170 nan 8.150 nan 0.000 0.428 292 P HA -0.043 nan 4.420 nan 0.000 0.220 292 P C -0.272 176.818 177.300 -0.350 0.000 1.148 292 P CA 1.375 64.341 63.100 -0.224 0.000 0.803 292 P CB 0.078 31.675 31.700 -0.171 0.000 0.782 293 Y N -3.208 117.205 120.300 0.189 0.000 2.581 293 Y HA 0.278 4.829 4.550 0.001 0.000 0.345 293 Y C -1.550 174.398 175.900 0.080 0.000 1.036 293 Y CA -2.353 55.814 58.100 0.111 0.000 1.042 293 Y CB 0.676 39.173 38.460 0.063 0.000 1.289 293 Y HN -0.307 nan 8.280 nan 0.000 0.471 294 P HA -0.229 nan 4.420 nan 0.000 0.215 294 P C 1.768 179.062 177.300 -0.008 0.000 1.157 294 P CA 1.674 64.809 63.100 0.059 0.000 0.874 294 P CB 0.481 32.200 31.700 0.032 0.000 0.790 295 I N -0.112 120.378 120.570 -0.133 0.000 2.182 295 I HA -0.274 3.897 4.170 0.001 0.000 0.248 295 I C 2.102 178.056 176.117 -0.272 0.000 1.073 295 I CA 1.599 62.714 61.300 -0.309 0.000 1.335 295 I CB -1.135 36.542 38.000 -0.537 0.000 1.031 295 I HN -0.215 nan 8.210 nan 0.000 0.420 296 F N 0.190 120.137 119.950 -0.004 0.000 2.641 296 F HA -0.009 4.518 4.527 0.001 0.000 0.298 296 F C 2.277 178.064 175.800 -0.021 0.000 1.146 296 F CA 0.566 58.554 58.000 -0.020 0.000 1.464 296 F CB -0.617 38.359 39.000 -0.040 0.000 1.101 296 F HN 0.156 nan 8.300 nan 0.000 0.585 297 A N 0.176 123.070 122.820 0.124 0.000 2.081 297 A HA 0.148 4.469 4.320 0.001 0.000 0.214 297 A C 1.058 178.683 177.584 0.069 0.000 1.158 297 A CA -0.048 52.040 52.037 0.085 0.000 0.724 297 A CB -0.558 18.484 19.000 0.070 0.000 0.826 297 A HN 0.226 nan 8.150 nan 0.000 0.463 298 I N 1.300 121.903 120.570 0.054 0.000 2.598 298 I HA 0.007 4.178 4.170 0.001 0.000 0.284 298 I C 0.648 176.795 176.117 0.050 0.000 1.140 298 I CA -0.055 61.283 61.300 0.062 0.000 1.420 298 I CB 0.489 38.506 38.000 0.029 0.000 1.387 298 I HN 0.200 nan 8.210 nan 0.000 0.553 299 K N 7.107 127.538 120.400 0.051 0.000 2.448 299 K HA -0.027 4.293 4.320 0.001 0.000 0.278 299 K C 0.551 177.172 176.600 0.034 0.000 1.009 299 K CA 0.118 56.428 56.287 0.040 0.000 0.995 299 K CB 0.301 32.822 32.500 0.034 0.000 0.917 299 K HN 0.705 nan 8.250 nan 0.000 0.481 300 N N 0.750 119.469 118.700 0.032 0.000 2.828 300 N HA -0.147 4.594 4.740 0.001 0.000 0.248 300 N C 0.063 175.585 175.510 0.020 0.000 1.044 300 N CA 1.204 54.269 53.050 0.025 0.000 0.851 300 N CB -1.378 37.121 38.487 0.021 0.000 1.136 300 N HN 0.800 nan 8.380 nan 0.000 0.572 301 G N 1.033 109.846 108.800 0.021 0.000 2.599 301 G HA2 0.438 4.398 3.960 0.001 0.000 0.264 301 G HA3 0.438 4.398 3.960 0.001 0.000 0.264 301 G C -2.054 172.867 174.900 0.035 0.000 1.200 301 G CA -0.554 44.543 45.100 -0.004 0.000 0.896 301 G HN 0.012 nan 8.290 nan 0.000 0.536 302 P HA 0.164 nan 4.420 nan 0.000 0.269 302 P C -0.380 177.058 177.300 0.229 0.000 1.209 302 P CA 0.037 63.235 63.100 0.163 0.000 0.776 302 P CB 1.786 33.633 31.700 0.244 0.000 0.876 303 K N 1.135 121.717 120.400 0.303 0.000 2.804 303 K HA 0.061 4.382 4.320 0.001 0.000 0.248 303 K C 2.095 178.930 176.600 0.392 0.000 1.516 303 K CA 0.734 57.222 56.287 0.335 0.000 0.881 303 K CB -1.042 31.558 32.500 0.166 0.000 1.964 303 K HN 0.509 nan 8.250 nan 0.000 0.358 304 S N 1.002 116.934 115.700 0.386 0.000 2.423 304 S HA -0.131 4.339 4.470 0.001 0.000 0.231 304 S C 1.889 176.746 174.600 0.428 0.000 1.014 304 S CA 1.334 59.872 58.200 0.563 0.000 0.965 304 S CB -0.426 63.027 63.200 0.421 0.000 0.785 304 S HN 0.289 nan 8.310 nan 0.000 0.495 305 H N 1.130 120.350 119.070 0.251 0.000 2.387 305 H HA 0.091 4.648 4.556 0.001 0.000 0.299 305 H C 1.873 177.307 175.328 0.176 0.000 1.090 305 H CA 1.226 57.358 56.048 0.141 0.000 1.332 305 H CB -0.576 29.245 29.762 0.099 0.000 1.386 305 H HN 0.325 nan 8.280 nan 0.000 0.516 306 I N 0.336 121.177 120.570 0.451 0.000 2.188 306 I HA -0.359 3.811 4.170 0.001 0.000 0.246 306 I C 2.465 178.791 176.117 0.348 0.000 1.033 306 I CA 2.015 63.586 61.300 0.451 0.000 1.307 306 I CB -0.951 37.377 38.000 0.546 0.000 1.005 306 I HN 0.425 nan 8.210 nan 0.000 0.421 307 G N -0.726 108.262 108.800 0.314 0.000 2.469 307 G HA2 -0.370 3.591 3.960 0.001 0.000 0.219 307 G HA3 -0.370 3.591 3.960 0.001 0.000 0.219 307 G C 1.824 176.779 174.900 0.092 0.000 1.150 307 G CA 1.120 46.317 45.100 0.161 0.000 0.763 307 G HN 0.448 nan 8.290 nan 0.000 0.561 308 R N -0.303 120.166 120.500 -0.053 0.000 2.082 308 R HA -0.112 4.229 4.340 0.001 0.000 0.234 308 R C 2.436 178.715 176.300 -0.035 0.000 1.136 308 R CA 2.016 58.019 56.100 -0.161 0.000 0.935 308 R CB -0.590 29.453 30.300 -0.428 0.000 0.842 308 R HN 0.592 nan 8.270 nan 0.000 0.430 309 H N -0.170 118.964 119.070 0.107 0.000 2.353 309 H HA -0.145 4.411 4.556 0.001 0.000 0.298 309 H C 2.066 177.457 175.328 0.105 0.000 1.103 309 H CA 1.794 57.907 56.048 0.108 0.000 1.293 309 H CB -0.090 29.731 29.762 0.098 0.000 1.372 309 H HN 0.174 nan 8.280 nan 0.000 0.501 310 L N -0.555 120.822 121.223 0.256 0.000 1.976 310 L HA -0.219 4.121 4.340 0.001 0.000 0.209 310 L C 2.535 179.585 176.870 0.299 0.000 1.071 310 L CA 1.254 56.237 54.840 0.237 0.000 0.746 310 L CB -0.289 41.904 42.059 0.222 0.000 0.890 310 L HN 0.329 nan 8.230 nan 0.000 0.432 311 M N -0.405 119.353 119.600 0.263 0.000 2.159 311 M HA -0.160 4.320 4.480 0.001 0.000 0.263 311 M C 2.187 178.571 176.300 0.141 0.000 1.063 311 M CA 1.980 57.350 55.300 0.117 0.000 1.110 311 M CB -0.685 31.799 32.600 -0.193 0.000 1.374 311 M HN 0.074 nan 8.290 nan 0.000 0.411 312 T N -0.070 114.548 114.554 0.108 0.000 2.720 312 T HA -0.112 4.238 4.350 0.001 0.000 0.268 312 T C 1.899 176.641 174.700 0.070 0.000 1.037 312 T CA 1.875 64.022 62.100 0.078 0.000 1.144 312 T CB -0.348 68.584 68.868 0.107 0.000 0.864 312 T HN 0.462 nan 8.240 nan 0.000 0.444 313 S N 0.957 116.729 115.700 0.119 0.000 2.355 313 S HA -0.011 4.460 4.470 0.001 0.000 0.222 313 S C 1.634 176.310 174.600 0.126 0.000 1.031 313 S CA 0.693 58.953 58.200 0.100 0.000 0.993 313 S CB -0.519 62.744 63.200 0.106 0.000 0.859 313 S HN 0.490 nan 8.310 nan 0.000 0.453 314 F N 2.706 122.676 119.950 0.033 0.000 2.087 314 F HA -0.162 4.365 4.527 0.001 0.000 0.299 314 F C 1.778 177.579 175.800 0.003 0.000 1.100 314 F CA 1.320 59.337 58.000 0.028 0.000 1.226 314 F CB -0.685 38.341 39.000 0.044 0.000 0.983 314 F HN 0.108 nan 8.300 nan 0.000 0.479 315 L N -0.824 120.279 121.223 -0.199 0.000 2.056 315 L HA -0.206 4.134 4.340 0.001 0.000 0.207 315 L C 2.799 179.528 176.870 -0.236 0.000 1.078 315 L CA 1.536 56.181 54.840 -0.325 0.000 0.749 315 L CB -1.073 40.887 42.059 -0.165 0.000 0.901 315 L HN 0.277 nan 8.230 nan 0.000 0.433 316 S N -0.120 115.502 115.700 -0.130 0.000 2.356 316 S HA -0.254 4.217 4.470 0.001 0.000 0.223 316 S C 2.108 176.656 174.600 -0.086 0.000 1.032 316 S CA 1.438 59.580 58.200 -0.096 0.000 1.005 316 S CB -0.218 62.947 63.200 -0.058 0.000 0.867 316 S HN 0.340 nan 8.310 nan 0.000 0.449 317 M N 0.863 120.421 119.600 -0.070 0.000 2.080 317 M HA -0.058 4.422 4.480 0.001 0.000 0.260 317 M C 1.371 177.631 176.300 -0.067 0.000 1.068 317 M CA 1.708 56.986 55.300 -0.038 0.000 1.109 317 M CB -0.671 31.942 32.600 0.022 0.000 1.342 317 M HN 0.175 nan 8.290 nan 0.000 0.405 318 K N 0.628 120.920 120.400 -0.180 0.000 2.555 318 K HA 0.056 4.377 4.320 0.001 0.000 0.193 318 K C 0.643 177.193 176.600 -0.083 0.000 1.032 318 K CA 0.788 56.977 56.287 -0.165 0.000 1.004 318 K CB -0.913 31.332 32.500 -0.425 0.000 0.804 318 K HN 0.699 nan 8.250 nan 0.000 0.496 319 G N 1.776 110.524 108.800 -0.086 0.000 2.359 319 G HA2 -0.235 3.725 3.960 0.001 0.000 0.298 319 G HA3 -0.235 3.725 3.960 0.001 0.000 0.298 319 G C 0.134 174.983 174.900 -0.085 0.000 1.030 319 G CA 0.050 45.122 45.100 -0.048 0.000 1.149 319 G HN 0.370 nan 8.290 nan 0.000 0.512 320 L N 0.397 121.522 121.223 -0.163 0.000 3.313 320 L HA 0.162 4.502 4.340 0.001 0.000 0.320 320 L C 2.167 178.941 176.870 -0.161 0.000 1.304 320 L CA 0.323 55.042 54.840 -0.200 0.000 0.920 320 L CB 0.224 42.081 42.059 -0.336 0.000 1.357 320 L HN 0.448 nan 8.230 nan 0.000 0.602 321 T N -3.331 111.146 114.554 -0.127 0.000 2.918 321 T HA -0.237 4.113 4.350 0.001 0.000 0.271 321 T C 1.466 176.094 174.700 -0.120 0.000 1.104 321 T CA 1.617 63.642 62.100 -0.125 0.000 1.114 321 T CB -0.158 68.644 68.868 -0.109 0.000 0.855 321 T HN 0.662 nan 8.240 nan 0.000 0.518 322 E N 1.387 121.528 120.200 -0.099 0.000 2.153 322 E HA -0.101 4.249 4.350 0.001 0.000 0.194 322 E C 2.176 178.717 176.600 -0.100 0.000 0.988 322 E CA 0.982 57.333 56.400 -0.081 0.000 0.811 322 E CB -0.627 29.042 29.700 -0.051 0.000 0.746 322 E HN 0.505 nan 8.360 nan 0.000 0.466 323 L N 1.053 122.198 121.223 -0.131 0.000 2.131 323 L HA -0.065 4.276 4.340 0.001 0.000 0.206 323 L C 2.541 179.298 176.870 -0.189 0.000 1.087 323 L CA 1.240 55.970 54.840 -0.185 0.000 0.767 323 L CB -0.706 41.216 42.059 -0.229 0.000 0.917 323 L HN 0.169 nan 8.230 nan 0.000 0.441 324 T N 0.338 114.797 114.554 -0.158 0.000 2.594 324 T HA -0.271 4.079 4.350 0.001 0.000 0.266 324 T C 1.686 176.371 174.700 -0.025 0.000 1.070 324 T CA 2.097 64.123 62.100 -0.123 0.000 1.166 324 T CB -0.412 68.349 68.868 -0.178 0.000 0.862 324 T HN 0.365 nan 8.240 nan 0.000 0.436 325 N N 0.708 119.376 118.700 -0.052 0.000 2.069 325 N HA -0.104 4.637 4.740 0.001 0.000 0.191 325 N C 2.063 177.642 175.510 0.115 0.000 1.031 325 N CA 1.423 54.540 53.050 0.111 0.000 0.852 325 N CB -0.686 37.803 38.487 0.004 0.000 1.018 325 N HN 0.294 nan 8.380 nan 0.000 0.423 326 V N 1.203 121.095 119.914 -0.037 0.000 2.261 326 V HA -0.158 3.963 4.120 0.001 0.000 0.246 326 V C 2.602 178.596 176.094 -0.166 0.000 1.047 326 V CA 1.311 63.552 62.300 -0.097 0.000 1.015 326 V CB -0.757 30.978 31.823 -0.146 0.000 0.642 326 V HN 0.041 nan 8.190 nan 0.000 0.446 327 V N 1.143 120.889 119.914 -0.281 0.000 2.343 327 V HA -0.132 3.989 4.120 0.001 0.000 0.247 327 V C 2.504 178.446 176.094 -0.253 0.000 1.051 327 V CA 2.214 64.258 62.300 -0.427 0.000 1.036 327 V CB -1.260 30.131 31.823 -0.721 0.000 0.654 327 V HN 0.625 nan 8.190 nan 0.000 0.451 328 G N -0.532 108.225 108.800 -0.073 0.000 2.813 328 G HA2 -0.096 3.865 3.960 0.001 0.000 0.209 328 G HA3 -0.096 3.865 3.960 0.001 0.000 0.209 328 G C 0.591 175.160 174.900 -0.552 0.000 1.150 328 G CA 0.496 45.506 45.100 -0.150 0.000 0.785 328 G HN 0.639 nan 8.290 nan 0.000 0.535 329 N N -1.031 117.508 118.700 -0.269 0.000 2.648 329 N HA -0.177 4.564 4.740 0.001 0.000 0.265 329 N C -0.665 174.613 175.510 -0.387 0.000 1.100 329 N CA 0.336 53.223 53.050 -0.272 0.000 0.715 329 N CB -1.645 36.673 38.487 -0.282 0.000 0.881 329 N HN 0.200 nan 8.380 nan 0.000 0.548 330 F N -0.357 119.544 119.950 -0.082 0.000 2.629 330 F HA 0.562 5.090 4.527 0.001 0.000 0.386 330 F C 1.372 177.142 175.800 -0.050 0.000 1.135 330 F CA -0.725 57.240 58.000 -0.059 0.000 1.116 330 F CB 0.365 39.332 39.000 -0.055 0.000 1.426 330 F HN 0.096 nan 8.300 nan 0.000 0.501 331 S N 0.578 116.399 115.700 0.201 0.000 2.499 331 S HA 0.210 4.680 4.470 0.001 0.000 0.275 331 S C -0.844 173.789 174.600 0.055 0.000 1.257 331 S CA -0.402 57.851 58.200 0.088 0.000 1.050 331 S CB -0.126 63.116 63.200 0.070 0.000 0.937 331 S HN 0.610 nan 8.310 nan 0.000 0.490 332 D N 2.391 122.808 120.400 0.029 0.000 2.533 332 D HA 0.498 5.139 4.640 0.001 0.000 0.247 332 D C -0.760 175.542 176.300 0.003 0.000 1.056 332 D CA -0.533 53.473 54.000 0.010 0.000 1.054 332 D CB 1.499 42.302 40.800 0.005 0.000 1.400 332 D HN 0.397 nan 8.370 nan 0.000 0.533 347 I N -0.388 120.166 120.570 -0.025 0.000 2.355 347 I HA 0.452 4.622 4.170 0.001 0.000 0.288 347 I C -0.099 176.003 176.117 -0.024 0.000 0.999 347 I CA -0.889 60.371 61.300 -0.067 0.000 1.163 347 I CB 1.716 39.608 38.000 -0.180 0.000 1.316 347 I HN 0.499 nan 8.210 nan 0.000 0.454 348 T N 5.187 119.730 114.554 -0.019 0.000 2.777 348 T HA 0.145 4.496 4.350 0.001 0.000 0.273 348 T C 0.467 175.193 174.700 0.044 0.000 1.016 348 T CA 0.385 62.488 62.100 0.005 0.000 1.156 348 T CB 0.029 68.888 68.868 -0.015 0.000 1.019 348 T HN 0.809 nan 8.240 nan 0.000 0.503 349 A N 4.043 126.912 122.820 0.082 0.000 2.320 349 A HA 0.691 5.011 4.320 0.001 0.000 0.334 349 A C 0.260 177.882 177.584 0.062 0.000 1.147 349 A CA -0.907 51.221 52.037 0.153 0.000 0.820 349 A CB 0.644 19.752 19.000 0.180 0.000 1.218 349 A HN 0.869 nan 8.150 nan 0.000 0.482 350 I N 2.302 122.908 120.570 0.059 0.000 2.533 350 I HA 0.118 4.289 4.170 0.001 0.000 0.284 350 I C -1.889 174.207 176.117 -0.035 0.000 1.109 350 I CA -1.287 59.946 61.300 -0.112 0.000 1.412 350 I CB 0.760 38.564 38.000 -0.328 0.000 1.396 350 I HN 0.432 nan 8.210 nan 0.000 0.543 351 P HA -0.026 nan 4.420 nan 0.000 0.265 351 P C 0.077 177.372 177.300 -0.009 0.000 1.187 351 P CA 0.051 63.118 63.100 -0.054 0.000 0.766 351 P CB 0.570 32.195 31.700 -0.125 0.000 0.820 352 D N 0.936 121.423 120.400 0.145 0.000 2.133 352 D HA -0.234 4.406 4.640 0.001 0.000 0.192 352 D C 1.735 178.112 176.300 0.128 0.000 1.001 352 D CA 1.518 55.656 54.000 0.228 0.000 0.844 352 D CB -0.496 40.488 40.800 0.307 0.000 0.944 352 D HN 0.617 nan 8.370 nan 0.000 0.447 353 H N -0.826 118.194 119.070 -0.083 0.000 2.457 353 H HA -0.178 4.378 4.556 0.001 0.000 0.297 353 H C 2.112 177.223 175.328 -0.362 0.000 1.092 353 H CA 1.230 57.008 56.048 -0.450 0.000 1.309 353 H CB -1.202 28.335 29.762 -0.376 0.000 1.382 353 H HN 0.341 nan 8.280 nan 0.000 0.535 354 Y N 2.206 122.029 120.300 -0.796 0.000 2.081 354 Y HA -0.269 4.281 4.550 0.001 0.000 0.280 354 Y C 1.977 177.469 175.900 -0.680 0.000 1.163 354 Y CA 2.140 59.770 58.100 -0.783 0.000 1.135 354 Y CB -0.968 36.898 38.460 -0.989 0.000 0.970 354 Y HN 0.042 nan 8.280 nan 0.000 0.498 355 F N 0.139 119.728 119.950 -0.601 0.000 2.216 355 F HA -0.123 4.405 4.527 0.001 0.000 0.300 355 F C 2.642 178.089 175.800 -0.589 0.000 1.085 355 F CA 1.023 58.515 58.000 -0.846 0.000 1.326 355 F CB -1.216 37.287 39.000 -0.827 0.000 1.027 355 F HN 0.183 nan 8.300 nan 0.000 0.497 356 A N 0.408 123.036 122.820 -0.319 0.000 1.873 356 A HA -0.202 4.118 4.320 0.001 0.000 0.218 356 A C 2.126 179.667 177.584 -0.071 0.000 1.193 356 A CA 1.871 53.715 52.037 -0.321 0.000 0.629 356 A CB -1.142 17.287 19.000 -0.952 0.000 0.826 356 A HN 0.333 nan 8.150 nan 0.000 0.447 357 L N 0.037 121.156 121.223 -0.174 0.000 1.948 357 L HA -0.127 4.214 4.340 0.001 0.000 0.212 357 L C 2.413 179.340 176.870 0.095 0.000 1.074 357 L CA 2.308 57.149 54.840 0.002 0.000 0.753 357 L CB -0.768 41.252 42.059 -0.064 0.000 0.888 357 L HN 0.174 nan 8.230 nan 0.000 0.432 358 V N 0.201 120.054 119.914 -0.101 0.000 2.527 358 V HA -0.301 3.820 4.120 0.001 0.000 0.255 358 V C 2.714 179.080 176.094 0.453 0.000 1.081 358 V CA 1.750 64.124 62.300 0.124 0.000 1.092 358 V CB -1.409 30.272 31.823 -0.237 0.000 0.673 358 V HN 0.777 nan 8.190 nan 0.000 0.470 359 S N -0.360 115.543 115.700 0.339 0.000 2.453 359 S HA -0.137 4.333 4.470 0.001 0.000 0.231 359 S C 1.314 176.037 174.600 0.206 0.000 1.005 359 S CA 0.782 59.287 58.200 0.509 0.000 0.949 359 S CB -0.227 63.328 63.200 0.592 0.000 0.774 359 S HN 0.653 nan 8.310 nan 0.000 0.510 360 R N -1.876 118.716 120.500 0.152 0.000 3.840 360 R HA -0.198 4.143 4.340 0.001 0.000 0.464 360 R C 0.064 176.336 176.300 -0.048 0.000 0.986 360 R CA 1.399 57.479 56.100 -0.033 0.000 1.305 360 R CB -2.548 27.545 30.300 -0.346 0.000 1.950 360 R HN 0.569 nan 8.270 nan 0.000 0.526 361 Y N -0.827 119.558 120.300 0.141 0.000 2.546 361 Y HA 0.136 4.686 4.550 0.001 0.000 0.287 361 Y C 0.676 176.451 175.900 -0.209 0.000 1.158 361 Y CA 0.580 58.681 58.100 0.001 0.000 1.307 361 Y CB 0.364 38.862 38.460 0.063 0.000 1.036 361 Y HN 0.070 nan 8.280 nan 0.000 0.532 362 Y N -1.265 119.146 120.300 0.184 0.000 2.638 362 Y HA 0.720 5.270 4.550 0.001 0.000 0.339 362 Y C -0.382 175.585 175.900 0.112 0.000 1.084 362 Y CA -2.133 56.045 58.100 0.131 0.000 1.068 362 Y CB 1.233 39.748 38.460 0.091 0.000 1.294 362 Y HN -0.273 nan 8.280 nan 0.000 0.480 363 A N 0.367 123.356 122.820 0.282 0.000 2.435 363 A HA 0.620 4.940 4.320 0.001 0.000 0.304 363 A C -2.350 175.377 177.584 0.239 0.000 1.064 363 A CA -0.692 51.479 52.037 0.224 0.000 0.727 363 A CB 0.939 20.030 19.000 0.151 0.000 1.284 363 A HN 0.631 nan 8.150 nan 0.000 0.415 364 Y N 1.697 122.049 120.300 0.087 0.000 2.365 364 Y HA 0.440 4.991 4.550 0.001 0.000 0.340 364 Y C -0.293 175.630 175.900 0.037 0.000 1.016 364 Y CA -0.725 57.401 58.100 0.044 0.000 1.196 364 Y CB 0.945 39.413 38.460 0.014 0.000 1.167 364 Y HN 0.659 nan 8.280 nan 0.000 0.509 365 D N 8.694 128.822 120.400 -0.453 0.000 2.396 365 D HA 0.293 4.934 4.640 0.001 0.000 0.225 365 D C -2.161 173.728 176.300 -0.685 0.000 1.121 365 D CA -2.635 51.123 54.000 -0.403 0.000 0.853 365 D CB 1.808 42.491 40.800 -0.194 0.000 1.043 365 D HN 0.320 nan 8.370 nan 0.000 0.500 366 P HA -0.093 nan 4.420 nan 0.000 0.216 366 P C 1.708 178.871 177.300 -0.229 0.000 1.150 366 P CA 0.604 63.471 63.100 -0.388 0.000 0.837 366 P CB 0.381 31.985 31.700 -0.160 0.000 0.786 367 I N -0.656 119.811 120.570 -0.172 0.000 2.226 367 I HA -0.234 3.937 4.170 0.001 0.000 0.245 367 I C 1.923 177.983 176.117 -0.096 0.000 1.100 367 I CA 2.071 63.309 61.300 -0.103 0.000 1.374 367 I CB -0.019 37.937 38.000 -0.073 0.000 1.057 367 I HN 0.052 nan 8.210 nan 0.000 0.413 368 S N -1.192 114.434 115.700 -0.122 0.000 2.506 368 S HA 0.113 4.584 4.470 0.001 0.000 0.219 368 S C 1.029 175.575 174.600 -0.089 0.000 1.031 368 S CA -0.093 58.058 58.200 -0.083 0.000 0.911 368 S CB 0.304 63.469 63.200 -0.058 0.000 0.812 368 S HN 0.420 nan 8.310 nan 0.000 0.497 369 K N 0.553 120.843 120.400 -0.183 0.000 3.379 369 K HA -0.118 4.203 4.320 0.001 0.000 0.300 369 K C -0.827 175.787 176.600 0.022 0.000 1.302 369 K CA 0.867 57.086 56.287 -0.113 0.000 0.877 369 K CB -1.722 30.797 32.500 0.032 0.000 1.343 369 K HN 0.654 nan 8.250 nan 0.000 0.488 370 E N 0.251 120.429 120.200 -0.037 0.000 2.232 370 E HA 0.432 4.783 4.350 0.001 0.000 0.264 370 E C -0.008 176.646 176.600 0.090 0.000 0.973 370 E CA -1.013 55.413 56.400 0.044 0.000 0.849 370 E CB 0.827 30.555 29.700 0.046 0.000 1.198 370 E HN -0.057 nan 8.360 nan 0.000 0.407 371 M N 2.022 121.693 119.600 0.117 0.000 2.157 371 M HA 0.339 4.820 4.480 0.001 0.000 0.354 371 M C -0.739 175.726 176.300 0.274 0.000 1.170 371 M CA -0.588 54.797 55.300 0.141 0.000 1.060 371 M CB 0.445 32.956 32.600 -0.148 0.000 1.615 371 M HN 0.344 nan 8.290 nan 0.000 0.460 372 I N 2.778 123.517 120.570 0.281 0.000 2.355 372 I HA 0.446 4.617 4.170 0.001 0.000 0.288 372 I C 0.600 176.862 176.117 0.242 0.000 0.999 372 I CA -1.043 60.410 61.300 0.254 0.000 1.163 372 I CB 0.573 38.650 38.000 0.128 0.000 1.316 372 I HN 0.690 nan 8.210 nan 0.000 0.454 373 A N 7.526 130.436 122.820 0.150 0.000 2.425 373 A HA 0.470 4.791 4.320 0.001 0.000 0.242 373 A C 0.157 177.675 177.584 -0.109 0.000 1.077 373 A CA -0.246 51.606 52.037 -0.308 0.000 0.781 373 A CB 0.273 18.961 19.000 -0.520 0.000 1.020 373 A HN 0.716 nan 8.150 nan 0.000 0.494 374 L N 2.039 123.191 121.223 -0.118 0.000 2.305 374 L HA 0.208 4.548 4.340 0.001 0.000 0.281 374 L C 1.475 178.327 176.870 -0.029 0.000 1.085 374 L CA -0.503 54.314 54.840 -0.039 0.000 0.813 374 L CB 1.068 43.109 42.059 -0.029 0.000 1.157 374 L HN 1.006 nan 8.230 nan 0.000 0.436 375 K N 0.419 120.815 120.400 -0.008 0.000 2.642 375 K HA -0.153 4.168 4.320 0.001 0.000 0.194 375 K C 0.180 176.785 176.600 0.009 0.000 1.039 375 K CA 0.368 56.656 56.287 0.002 0.000 0.947 375 K CB -0.423 32.082 32.500 0.009 0.000 0.784 375 K HN 0.559 nan 8.250 nan 0.000 0.491 376 D N 1.963 122.369 120.400 0.009 0.000 2.488 376 D HA -0.055 4.585 4.640 0.001 0.000 0.238 376 D C 0.555 176.879 176.300 0.041 0.000 1.138 376 D CA 0.164 54.177 54.000 0.022 0.000 0.873 376 D CB 0.850 41.661 40.800 0.019 0.000 1.183 376 D HN 0.226 nan 8.370 nan 0.000 0.458 377 E N 1.409 121.634 120.200 0.041 0.000 2.037 377 E HA -0.196 4.155 4.350 0.001 0.000 0.214 377 E C 0.391 177.030 176.600 0.064 0.000 1.041 377 E CA 1.301 57.728 56.400 0.046 0.000 0.872 377 E CB -0.419 29.307 29.700 0.043 0.000 0.785 377 E HN 0.527 nan 8.360 nan 0.000 0.476 378 T N 2.475 117.085 114.554 0.093 0.000 2.738 378 T HA -0.034 4.317 4.350 0.001 0.000 0.277 378 T C 0.143 174.925 174.700 0.138 0.000 0.981 378 T CA 0.132 62.307 62.100 0.125 0.000 1.211 378 T CB -0.130 68.848 68.868 0.184 0.000 0.932 378 T HN 0.147 nan 8.240 nan 0.000 0.522 379 N N 5.480 124.209 118.700 0.049 0.000 2.469 379 N HA 0.158 4.899 4.740 0.001 0.000 0.253 379 N C -1.424 174.040 175.510 -0.077 0.000 0.970 379 N CA -2.401 50.637 53.050 -0.020 0.000 0.940 379 N CB 1.970 40.454 38.487 -0.005 0.000 1.128 379 N HN 0.194 nan 8.380 nan 0.000 0.503 380 P HA -0.203 nan 4.420 nan 0.000 0.218 380 P C 1.673 178.991 177.300 0.029 0.000 1.154 380 P CA 1.233 64.196 63.100 -0.229 0.000 0.872 380 P CB 0.525 31.884 31.700 -0.569 0.000 0.790 381 I N 0.252 120.854 120.570 0.055 0.000 2.127 381 I HA -0.247 3.924 4.170 0.001 0.000 0.241 381 I C 2.634 178.849 176.117 0.163 0.000 1.075 381 I CA 1.774 63.172 61.300 0.163 0.000 1.334 381 I CB -0.828 37.253 38.000 0.134 0.000 1.040 381 I HN 0.006 nan 8.210 nan 0.000 0.405 382 E N 0.261 120.479 120.200 0.030 0.000 2.153 382 E HA -0.270 4.080 4.350 0.001 0.000 0.194 382 E C 2.051 178.512 176.600 -0.232 0.000 0.988 382 E CA 1.063 57.396 56.400 -0.112 0.000 0.811 382 E CB -0.098 29.511 29.700 -0.151 0.000 0.746 382 E HN 0.488 nan 8.360 nan 0.000 0.466 383 E N 0.012 120.176 120.200 -0.059 0.000 2.152 383 E HA -0.174 4.176 4.350 0.001 0.000 0.192 383 E C 1.720 178.433 176.600 0.187 0.000 0.983 383 E CA 0.651 57.063 56.400 0.020 0.000 0.818 383 E CB -0.055 29.722 29.700 0.127 0.000 0.758 383 E HN 0.311 nan 8.360 nan 0.000 0.467 384 W N 1.860 123.217 121.300 0.095 0.000 2.358 384 W HA -0.173 4.487 4.660 0.001 0.000 0.303 384 W C 1.815 178.413 176.519 0.131 0.000 1.208 384 W CA 1.657 59.107 57.345 0.176 0.000 1.274 384 W CB -0.269 29.267 29.460 0.126 0.000 1.138 384 W HN 0.063 nan 8.180 nan 0.000 0.515 385 Q N -1.011 118.643 119.800 -0.242 0.000 2.096 385 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 385 Q C 2.052 177.955 176.000 -0.162 0.000 0.982 385 Q CA 2.156 57.699 55.803 -0.433 0.000 0.850 385 Q CB -0.859 27.735 28.738 -0.242 0.000 0.901 385 Q HN 0.566 nan 8.270 nan 0.000 0.422 386 H N 0.063 119.076 119.070 -0.095 0.000 2.387 386 H HA -0.095 4.462 4.556 0.001 0.000 0.299 386 H C 2.098 177.400 175.328 -0.043 0.000 1.090 386 H CA 0.954 56.972 56.048 -0.050 0.000 1.332 386 H CB 0.084 29.845 29.762 -0.001 0.000 1.386 386 H HN 0.204 nan 8.280 nan 0.000 0.516 387 I N 0.474 121.119 120.570 0.126 0.000 2.286 387 I HA -0.197 3.974 4.170 0.001 0.000 0.245 387 I C 2.590 178.737 176.117 0.051 0.000 1.104 387 I CA 1.012 62.390 61.300 0.129 0.000 1.397 387 I CB -0.211 37.957 38.000 0.281 0.000 1.072 387 I HN 0.336 nan 8.210 nan 0.000 0.417 388 E N 0.755 120.874 120.200 -0.135 0.000 2.153 388 E HA -0.247 4.104 4.350 0.001 0.000 0.194 388 E C 2.082 178.613 176.600 -0.115 0.000 0.988 388 E CA 1.081 57.357 56.400 -0.205 0.000 0.811 388 E CB 0.219 29.517 29.700 -0.669 0.000 0.746 388 E HN 0.428 nan 8.360 nan 0.000 0.466 389 Q N 0.605 120.342 119.800 -0.105 0.000 1.917 389 Q HA -0.086 4.254 4.340 0.001 0.000 0.205 389 Q C 1.095 177.080 176.000 -0.025 0.000 0.988 389 Q CA 0.432 56.198 55.803 -0.061 0.000 0.851 389 Q CB -0.903 27.809 28.738 -0.044 0.000 0.916 389 Q HN 0.265 nan 8.270 nan 0.000 0.424 390 L N 3.073 124.288 121.223 -0.013 0.000 2.742 390 L HA -0.056 4.285 4.340 0.001 0.000 0.275 390 L C 0.209 177.086 176.870 0.012 0.000 1.141 390 L CA 0.759 55.596 54.840 -0.005 0.000 0.987 390 L CB -0.512 41.542 42.059 -0.008 0.000 1.319 390 L HN 0.156 nan 8.230 nan 0.000 0.478 391 K N 2.757 123.163 120.400 0.011 0.000 2.772 391 K HA 0.553 4.874 4.320 0.001 0.000 0.312 391 K C 0.743 177.354 176.600 0.019 0.000 0.981 391 K CA 0.068 56.369 56.287 0.023 0.000 1.289 391 K CB -0.294 32.219 32.500 0.021 0.000 1.516 391 K HN 0.617 nan 8.250 nan 0.000 0.674 392 G N 0.432 109.244 108.800 0.021 0.000 2.372 392 G HA2 -0.208 3.752 3.960 0.001 0.000 0.297 392 G HA3 -0.208 3.752 3.960 0.001 0.000 0.297 392 G C -0.133 174.776 174.900 0.015 0.000 1.005 392 G CA 0.916 46.025 45.100 0.015 0.000 1.173 392 G HN 0.321 nan 8.290 nan 0.000 0.511 393 S N -0.840 114.873 115.700 0.023 0.000 2.730 393 S HA 0.566 5.037 4.470 0.001 0.000 0.150 393 S C 1.107 175.723 174.600 0.027 0.000 1.139 393 S CA 0.715 58.926 58.200 0.019 0.000 1.155 393 S CB -0.369 62.843 63.200 0.019 0.000 1.682 393 S HN 1.853 nan 8.310 nan 0.000 0.452 394 A N 1.203 124.039 122.820 0.026 0.000 2.215 394 A HA 0.096 4.417 4.320 0.001 0.000 0.208 394 A C 1.509 179.105 177.584 0.021 0.000 1.296 394 A CA 0.815 52.873 52.037 0.034 0.000 0.918 394 A CB -0.632 18.387 19.000 0.031 0.000 0.806 394 A HN 0.835 nan 8.150 nan 0.000 0.490 395 E N 0.033 120.236 120.200 0.006 0.000 2.396 395 E HA -0.143 4.208 4.350 0.001 0.000 0.200 395 E C 1.842 178.417 176.600 -0.041 0.000 1.023 395 E CA 0.837 57.222 56.400 -0.025 0.000 0.857 395 E CB -0.318 29.360 29.700 -0.036 0.000 0.775 395 E HN 0.589 nan 8.360 nan 0.000 0.525 396 G N 0.774 109.583 108.800 0.014 0.000 2.446 396 G HA2 -0.342 3.619 3.960 0.001 0.000 0.217 396 G HA3 -0.342 3.619 3.960 0.001 0.000 0.217 396 G C 1.673 176.613 174.900 0.066 0.000 1.168 396 G CA 1.092 46.230 45.100 0.063 0.000 0.771 396 G HN 0.442 nan 8.290 nan 0.000 0.551 397 S N 0.286 116.024 115.700 0.063 0.000 2.507 397 S HA 0.061 4.532 4.470 0.001 0.000 0.235 397 S C 2.096 176.702 174.600 0.009 0.000 0.988 397 S CA 0.909 59.145 58.200 0.062 0.000 0.944 397 S CB -0.217 63.013 63.200 0.050 0.000 0.762 397 S HN 0.420 nan 8.310 nan 0.000 0.526 398 I N 0.484 121.030 120.570 -0.040 0.000 3.035 398 I HA 0.169 4.340 4.170 0.001 0.000 0.271 398 I C 2.793 178.826 176.117 -0.140 0.000 1.190 398 I CA 0.344 61.602 61.300 -0.071 0.000 1.472 398 I CB -0.144 37.816 38.000 -0.067 0.000 1.116 398 I HN 0.211 nan 8.210 nan 0.000 0.443 399 R N 0.866 121.208 120.500 -0.262 0.000 2.127 399 R HA -0.032 4.308 4.340 0.001 0.000 0.217 399 R C 0.154 176.108 176.300 -0.577 0.000 1.074 399 R CA 0.937 56.730 56.100 -0.511 0.000 0.991 399 R CB 0.281 30.085 30.300 -0.826 0.000 0.895 399 R HN 0.295 nan 8.270 nan 0.000 0.450 400 Y N 0.472 120.769 120.300 -0.004 0.000 2.553 400 Y HA 0.324 4.875 4.550 0.001 0.000 0.369 400 Y C -1.763 174.165 175.900 0.046 0.000 0.964 400 Y CA -2.302 55.824 58.100 0.043 0.000 1.156 400 Y CB 1.319 39.805 38.460 0.044 0.000 1.218 400 Y HN 0.104 nan 8.280 nan 0.000 0.630 401 P HA -0.295 nan 4.420 nan 0.000 0.215 401 P C 1.500 178.764 177.300 -0.060 0.000 1.157 401 P CA 2.081 65.181 63.100 0.001 0.000 0.874 401 P CB 0.361 32.037 31.700 -0.040 0.000 0.790 402 A N -1.393 121.334 122.820 -0.156 0.000 2.070 402 A HA -0.120 4.201 4.320 0.001 0.000 0.220 402 A C 1.697 178.888 177.584 -0.655 0.000 1.159 402 A CA 1.115 52.885 52.037 -0.445 0.000 0.656 402 A CB -1.612 17.009 19.000 -0.631 0.000 0.800 402 A HN 0.290 nan 8.150 nan 0.000 0.453 403 W N -0.817 120.421 121.300 -0.104 0.000 3.220 403 W HA 0.288 4.949 4.660 0.001 0.000 0.328 403 W C 0.540 177.029 176.519 -0.051 0.000 1.205 403 W CA -0.527 56.748 57.345 -0.117 0.000 1.773 403 W CB -0.213 29.120 29.460 -0.211 0.000 1.086 403 W HN 0.217 nan 8.180 nan 0.000 0.622 404 N N 0.879 119.645 118.700 0.111 0.000 2.454 404 N HA 0.276 5.016 4.740 0.001 0.000 0.260 404 N C 1.245 176.795 175.510 0.067 0.000 1.218 404 N CA 2.083 55.187 53.050 0.090 0.000 0.904 404 N CB 0.675 39.194 38.487 0.054 0.000 1.065 404 N HN 0.261 nan 8.380 nan 0.000 0.462 405 G N 2.794 111.644 108.800 0.082 0.000 2.225 405 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 405 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 405 G C 0.692 175.658 174.900 0.111 0.000 0.988 405 G CA 0.473 45.620 45.100 0.078 0.000 0.625 405 G HN 0.491 nan 8.290 nan 0.000 0.527 406 I N 0.422 121.080 120.570 0.146 0.000 2.900 406 I HA 0.374 4.545 4.170 0.001 0.000 0.251 406 I C 1.617 177.860 176.117 0.211 0.000 1.102 406 I CA 0.333 61.763 61.300 0.216 0.000 1.457 406 I CB -0.753 37.409 38.000 0.270 0.000 1.285 406 I HN 0.112 nan 8.210 nan 0.000 0.459 407 I N 1.664 122.345 120.570 0.186 0.000 2.371 407 I HA 0.047 4.217 4.170 0.001 0.000 0.290 407 I C 0.952 177.119 176.117 0.084 0.000 1.028 407 I CA -0.176 61.179 61.300 0.093 0.000 1.345 407 I CB 1.202 39.116 38.000 -0.144 0.000 1.407 407 I HN 0.121 nan 8.210 nan 0.000 0.501 408 S N 4.938 120.703 115.700 0.109 0.000 2.817 408 S HA -0.184 4.287 4.470 0.001 0.000 0.333 408 S C 1.135 175.787 174.600 0.086 0.000 1.227 408 S CA 0.363 58.623 58.200 0.100 0.000 1.027 408 S CB 0.465 63.733 63.200 0.113 0.000 0.732 408 S HN 0.778 nan 8.310 nan 0.000 0.499 409 Q N 2.873 122.725 119.800 0.087 0.000 2.119 409 Q HA -0.160 4.181 4.340 0.001 0.000 0.201 409 Q C 1.979 178.043 176.000 0.107 0.000 0.972 409 Q CA 1.844 57.702 55.803 0.092 0.000 0.847 409 Q CB -0.248 28.539 28.738 0.081 0.000 0.903 409 Q HN 0.960 nan 8.270 nan 0.000 0.433 410 E N -0.570 119.694 120.200 0.106 0.000 2.118 410 E HA -0.195 4.156 4.350 0.001 0.000 0.195 410 E C 1.799 178.498 176.600 0.165 0.000 0.992 410 E CA 1.448 57.923 56.400 0.126 0.000 0.804 410 E CB 0.147 29.910 29.700 0.105 0.000 0.741 410 E HN 0.310 nan 8.360 nan 0.000 0.458 411 V N 1.007 121.005 119.914 0.141 0.000 2.283 411 V HA -0.229 3.892 4.120 0.001 0.000 0.243 411 V C 2.437 178.618 176.094 0.145 0.000 1.039 411 V CA 1.295 63.691 62.300 0.159 0.000 1.016 411 V CB -0.389 31.497 31.823 0.106 0.000 0.650 411 V HN 0.322 nan 8.190 nan 0.000 0.449 412 L N -0.051 121.221 121.223 0.082 0.000 2.079 412 L HA -0.211 4.129 4.340 0.001 0.000 0.210 412 L C 2.345 179.348 176.870 0.221 0.000 1.081 412 L CA 1.556 56.470 54.840 0.124 0.000 0.752 412 L CB -0.739 41.423 42.059 0.172 0.000 0.896 412 L HN 0.384 nan 8.230 nan 0.000 0.433 413 D N -0.982 119.531 120.400 0.188 0.000 2.117 413 D HA -0.214 4.427 4.640 0.001 0.000 0.198 413 D C 1.886 178.310 176.300 0.207 0.000 0.982 413 D CA 1.165 55.269 54.000 0.174 0.000 0.828 413 D CB -0.209 40.682 40.800 0.151 0.000 0.967 413 D HN 0.305 nan 8.370 nan 0.000 0.464 414 Y N 1.666 122.055 120.300 0.148 0.000 2.097 414 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 414 Y C 2.194 178.216 175.900 0.203 0.000 1.152 414 Y CA 1.161 59.371 58.100 0.183 0.000 1.136 414 Y CB -0.692 37.873 38.460 0.175 0.000 0.975 414 Y HN -0.089 nan 8.280 nan 0.000 0.498 415 L N -0.041 121.143 121.223 -0.064 0.000 1.970 415 L HA -0.210 4.130 4.340 0.001 0.000 0.212 415 L C 2.811 179.713 176.870 0.053 0.000 1.071 415 L CA 2.369 57.135 54.840 -0.124 0.000 0.751 415 L CB -1.617 40.420 42.059 -0.037 0.000 0.889 415 L HN 0.433 nan 8.230 nan 0.000 0.432 416 S N -1.280 114.537 115.700 0.196 0.000 2.368 416 S HA -0.273 4.197 4.470 0.001 0.000 0.226 416 S C 2.109 176.737 174.600 0.047 0.000 1.044 416 S CA 2.004 60.279 58.200 0.126 0.000 1.062 416 S CB -0.535 62.711 63.200 0.077 0.000 0.931 416 S HN 0.692 nan 8.310 nan 0.000 0.440 417 S N 0.155 115.879 115.700 0.042 0.000 2.354 417 S HA -0.154 4.316 4.470 0.001 0.000 0.219 417 S C 1.533 176.145 174.600 0.021 0.000 1.035 417 S CA 1.602 59.822 58.200 0.033 0.000 1.037 417 S CB -1.023 62.219 63.200 0.071 0.000 0.956 417 S HN 0.718 nan 8.310 nan 0.000 0.428 418 Y N 2.372 122.574 120.300 -0.164 0.000 2.096 418 Y HA -0.282 4.268 4.550 0.001 0.000 0.278 418 Y C 2.031 177.896 175.900 -0.058 0.000 1.192 418 Y CA 1.662 59.674 58.100 -0.146 0.000 1.143 418 Y CB -0.417 37.837 38.460 -0.343 0.000 0.963 418 Y HN 0.139 nan 8.280 nan 0.000 0.505 419 I N 0.775 121.409 120.570 0.107 0.000 2.113 419 I HA -0.343 3.828 4.170 0.001 0.000 0.238 419 I C 2.092 178.179 176.117 -0.050 0.000 1.070 419 I CA 1.648 62.975 61.300 0.045 0.000 1.332 419 I CB -1.575 36.483 38.000 0.097 0.000 1.044 419 I HN 0.402 nan 8.210 nan 0.000 0.402 420 N N 0.722 119.400 118.700 -0.037 0.000 2.084 420 N HA -0.198 4.543 4.740 0.001 0.000 0.190 420 N C 1.808 177.281 175.510 -0.063 0.000 1.030 420 N CA 0.744 53.765 53.050 -0.048 0.000 0.849 420 N CB -0.487 37.977 38.487 -0.038 0.000 1.012 420 N HN 0.258 nan 8.380 nan 0.000 0.423 421 R N 1.456 121.913 120.500 -0.072 0.000 2.395 421 R HA -0.012 4.329 4.340 0.001 0.000 0.203 421 R C 0.001 176.229 176.300 -0.121 0.000 1.076 421 R CA 0.450 56.505 56.100 -0.076 0.000 1.059 421 R CB -0.119 30.151 30.300 -0.051 0.000 0.860 421 R HN 0.130 nan 8.270 nan 0.000 0.476 422 R N 0.000 120.415 120.500 -0.141 0.000 2.786 422 R HA 0.000 4.341 4.340 0.001 0.000 0.208 422 R CA 0.000 56.016 56.100 -0.141 0.000 0.921 422 R CB 0.000 30.144 30.300 -0.259 0.000 0.687 422 R HN 0.000 nan 8.270 nan 0.000 0.535