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 2bpg_1_B DATA FIRST_RESID 9 DATA SEQUENCE ETLNGGITDM LVELANFEKN VSQAIHKYNA YRKAASVIAK YPHKIKSGAE DATA SEQUENCE AKKLPGVGTK IAEKIDEFLA TGKLRKLEKI RQDDTSSSIN FLTRVTGIGP DATA SEQUENCE SAARKLVDEG IKTLEDLRKN EDKLNHHQRI GLKYFEDFEK RIPREEMLQM DATA SEQUENCE QDIVLNEVKK LDPEYIATVC GSFRRGAESS GDMDVLLTHP NFTSESSKQP DATA SEQUENCE KLLHRVVEQL QKVRFITDTL SKGETKFMGV CQLPSENXXX EYPHRRIDIR DATA SEQUENCE LIPKDQYYCG VLYFTGSDIF NKNMRAHALE KGFTINEYTI RPLGVTGVAG DATA SEQUENCE EPLPVDSEQD IFDYIQWRYR EPKDRSE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.617 176.600 0.029 0.000 1.382 9 E CA 0.000 56.413 56.400 0.022 0.000 0.976 9 E CB 0.000 29.711 29.700 0.018 0.000 0.812 10 T N 2.924 117.495 114.554 0.029 0.000 2.286 10 T HA -0.129 4.221 4.350 0.001 0.000 0.529 10 T C 1.113 175.841 174.700 0.048 0.000 0.839 10 T CA 0.378 62.500 62.100 0.036 0.000 2.802 10 T CB -0.786 68.100 68.868 0.030 0.000 1.699 10 T HN 0.554 nan 8.240 nan 0.000 0.428 11 L N 2.520 123.778 121.223 0.058 0.000 2.326 11 L HA -0.188 4.153 4.340 0.001 0.000 0.218 11 L C 1.372 178.290 176.870 0.079 0.000 1.098 11 L CA 2.710 57.593 54.840 0.072 0.000 0.778 11 L CB -1.614 40.498 42.059 0.089 0.000 0.893 11 L HN 0.812 nan 8.230 nan 0.000 0.440 12 N N -0.578 118.166 118.700 0.073 0.000 2.143 12 N HA 0.208 4.948 4.740 0.001 0.000 0.222 12 N C 1.793 177.332 175.510 0.049 0.000 1.264 12 N CA 0.385 53.475 53.050 0.067 0.000 0.897 12 N CB 0.498 39.021 38.487 0.060 0.000 1.092 12 N HN 0.380 nan 8.380 nan 0.000 0.516 13 G N 1.038 109.865 108.800 0.045 0.000 2.596 13 G HA2 -0.338 3.623 3.960 0.001 0.000 0.223 13 G HA3 -0.338 3.623 3.960 0.001 0.000 0.223 13 G C 1.462 176.370 174.900 0.014 0.000 1.120 13 G CA 1.426 46.542 45.100 0.027 0.000 0.752 13 G HN 0.389 nan 8.290 nan 0.000 0.596 14 G N 0.969 109.812 108.800 0.071 0.000 2.511 14 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 14 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 14 G C 1.784 176.574 174.900 -0.184 0.000 1.218 14 G CA 0.876 46.039 45.100 0.106 0.000 0.788 14 G HN 0.506 nan 8.290 nan 0.000 0.560 15 I N 1.009 121.501 120.570 -0.130 0.000 2.248 15 I HA -0.233 3.937 4.170 0.001 0.000 0.248 15 I C 2.683 178.655 176.117 -0.242 0.000 1.107 15 I CA 2.151 63.275 61.300 -0.292 0.000 1.373 15 I CB -0.291 37.651 38.000 -0.096 0.000 1.055 15 I HN 0.221 nan 8.210 nan 0.000 0.418 16 T N 0.937 115.413 114.554 -0.130 0.000 2.614 16 T HA -0.190 4.160 4.350 0.001 0.000 0.263 16 T C 1.433 176.061 174.700 -0.120 0.000 1.055 16 T CA 1.768 63.812 62.100 -0.092 0.000 1.162 16 T CB -0.581 68.263 68.868 -0.041 0.000 0.863 16 T HN 0.413 nan 8.240 nan 0.000 0.414 17 D N 1.100 121.432 120.400 -0.115 0.000 2.172 17 D HA -0.123 4.517 4.640 0.001 0.000 0.196 17 D C 1.965 178.167 176.300 -0.163 0.000 0.999 17 D CA 0.781 54.718 54.000 -0.105 0.000 0.856 17 D CB -0.457 40.299 40.800 -0.073 0.000 0.934 17 D HN 0.209 nan 8.370 nan 0.000 0.453 18 M N 0.099 119.523 119.600 -0.292 0.000 2.067 18 M HA -0.157 4.324 4.480 0.001 0.000 0.260 18 M C 1.936 178.056 176.300 -0.300 0.000 1.069 18 M CA 1.047 56.120 55.300 -0.378 0.000 1.117 18 M CB -0.370 31.791 32.600 -0.732 0.000 1.334 18 M HN 0.037 nan 8.290 nan 0.000 0.407 19 L N 0.121 121.178 121.223 -0.276 0.000 1.990 19 L HA -0.174 4.166 4.340 0.001 0.000 0.213 19 L C 2.595 179.363 176.870 -0.170 0.000 1.072 19 L CA 1.550 56.250 54.840 -0.233 0.000 0.755 19 L CB -1.546 40.439 42.059 -0.123 0.000 0.889 19 L HN 0.234 nan 8.230 nan 0.000 0.432 20 V N -0.403 119.459 119.914 -0.087 0.000 2.255 20 V HA -0.322 3.798 4.120 0.001 0.000 0.247 20 V C 2.470 178.559 176.094 -0.008 0.000 1.051 20 V CA 2.139 64.435 62.300 -0.007 0.000 1.018 20 V CB -0.249 31.583 31.823 0.015 0.000 0.641 20 V HN 0.608 nan 8.190 nan 0.000 0.445 21 E N -0.304 119.863 120.200 -0.056 0.000 2.058 21 E HA -0.287 4.063 4.350 0.001 0.000 0.194 21 E C 2.111 178.673 176.600 -0.063 0.000 0.997 21 E CA 1.693 58.066 56.400 -0.045 0.000 0.801 21 E CB -0.386 29.280 29.700 -0.057 0.000 0.746 21 E HN 0.548 nan 8.360 nan 0.000 0.450 22 L N 0.871 122.002 121.223 -0.154 0.000 2.187 22 L HA -0.182 4.158 4.340 0.001 0.000 0.213 22 L C 2.051 178.821 176.870 -0.167 0.000 1.100 22 L CA 1.709 56.397 54.840 -0.254 0.000 0.765 22 L CB -0.323 41.453 42.059 -0.472 0.000 0.904 22 L HN 0.049 nan 8.230 nan 0.000 0.437 23 A N 0.468 123.283 122.820 -0.007 0.000 1.832 23 A HA -0.213 4.108 4.320 0.001 0.000 0.214 23 A C 2.126 179.861 177.584 0.252 0.000 1.204 23 A CA 1.392 53.639 52.037 0.350 0.000 0.606 23 A CB -1.102 18.181 19.000 0.473 0.000 0.849 23 A HN 0.713 nan 8.150 nan 0.000 0.445 24 N N 0.094 118.857 118.700 0.105 0.000 2.069 24 N HA -0.312 4.428 4.740 0.001 0.000 0.196 24 N C 1.783 177.259 175.510 -0.057 0.000 1.024 24 N CA 3.226 56.238 53.050 -0.063 0.000 0.869 24 N CB -1.257 37.199 38.487 -0.052 0.000 1.035 24 N HN 0.604 nan 8.380 nan 0.000 0.434 25 F N 0.515 120.465 119.950 -0.001 0.000 2.250 25 F HA -0.029 4.499 4.527 0.001 0.000 0.301 25 F C 2.624 178.442 175.800 0.030 0.000 1.077 25 F CA 1.906 59.910 58.000 0.008 0.000 1.348 25 F CB -1.101 37.908 39.000 0.015 0.000 1.040 25 F HN 0.251 nan 8.300 nan 0.000 0.509 26 E N -0.251 119.999 120.200 0.084 0.000 2.170 26 E HA -0.025 4.325 4.350 0.001 0.000 0.191 26 E C 2.100 178.715 176.600 0.026 0.000 0.981 26 E CA 1.062 57.527 56.400 0.108 0.000 0.830 26 E CB -0.116 29.722 29.700 0.229 0.000 0.775 26 E HN 0.595 nan 8.360 nan 0.000 0.470 27 K N 1.268 121.627 120.400 -0.067 0.000 1.978 27 K HA -0.168 4.152 4.320 0.001 0.000 0.214 27 K C 1.388 177.905 176.600 -0.140 0.000 1.049 27 K CA 2.334 58.487 56.287 -0.224 0.000 0.939 27 K CB -0.417 31.734 32.500 -0.582 0.000 0.721 27 K HN 0.307 nan 8.250 nan 0.000 0.441 28 N N -0.658 117.971 118.700 -0.119 0.000 2.254 28 N HA -0.014 4.726 4.740 0.001 0.000 0.190 28 N C 1.013 176.504 175.510 -0.031 0.000 1.107 28 N CA 0.498 53.505 53.050 -0.072 0.000 0.869 28 N CB 0.549 38.988 38.487 -0.080 0.000 0.983 28 N HN 0.036 nan 8.380 nan 0.000 0.487 29 V N 0.596 120.500 119.914 -0.016 0.000 3.052 29 V HA 0.014 4.134 4.120 0.001 0.000 0.254 29 V C 1.144 177.241 176.094 0.005 0.000 1.100 29 V CA 0.891 63.192 62.300 0.001 0.000 1.112 29 V CB -0.355 31.474 31.823 0.011 0.000 0.738 29 V HN 0.440 nan 8.190 nan 0.000 0.469 30 S N -0.569 115.133 115.700 0.004 0.000 2.851 30 S HA 0.415 4.885 4.470 0.001 0.000 0.313 30 S C 0.522 175.122 174.600 -0.000 0.000 1.163 30 S CA -0.044 58.162 58.200 0.009 0.000 0.850 30 S CB 1.639 64.854 63.200 0.024 0.000 1.245 30 S HN 0.111 nan 8.310 nan 0.000 0.558 31 Q N 1.225 121.028 119.800 0.005 0.000 2.172 31 Q HA 0.262 4.603 4.340 0.001 0.000 0.200 31 Q C 1.068 177.061 176.000 -0.011 0.000 0.964 31 Q CA 1.454 57.255 55.803 -0.005 0.000 0.855 31 Q CB -1.228 27.511 28.738 0.001 0.000 0.918 31 Q HN 1.112 nan 8.270 nan 0.000 0.444 32 A N 1.045 123.873 122.820 0.012 0.000 3.574 32 A HA -0.164 4.156 4.320 0.001 0.000 0.296 32 A C 1.051 178.648 177.584 0.021 0.000 2.193 32 A CA 0.738 52.793 52.037 0.029 0.000 1.319 32 A CB -1.392 17.642 19.000 0.056 0.000 0.683 32 A HN 0.625 nan 8.150 nan 0.000 0.472 33 I N 0.039 120.574 120.570 -0.058 0.000 2.235 33 I HA -0.090 4.080 4.170 0.001 0.000 0.241 33 I C 2.097 178.198 176.117 -0.027 0.000 1.085 33 I CA 1.853 63.121 61.300 -0.053 0.000 1.378 33 I CB -0.378 37.526 38.000 -0.161 0.000 1.076 33 I HN 0.720 nan 8.210 nan 0.000 0.415 34 H N 0.644 119.738 119.070 0.039 0.000 2.289 34 H HA -0.216 4.340 4.556 0.001 0.000 0.294 34 H C 2.185 177.483 175.328 -0.050 0.000 1.095 34 H CA 2.225 58.268 56.048 -0.008 0.000 1.256 34 H CB -0.268 29.478 29.762 -0.027 0.000 1.359 34 H HN 0.237 nan 8.280 nan 0.000 0.487 35 K N -0.106 120.338 120.400 0.074 0.000 2.044 35 K HA -0.256 4.064 4.320 0.001 0.000 0.210 35 K C 2.168 178.695 176.600 -0.120 0.000 1.049 35 K CA 1.709 57.925 56.287 -0.118 0.000 0.927 35 K CB -0.415 32.024 32.500 -0.102 0.000 0.713 35 K HN 0.283 nan 8.250 nan 0.000 0.443 36 Y N 2.377 122.639 120.300 -0.063 0.000 2.128 36 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 36 Y C 1.609 177.520 175.900 0.019 0.000 1.154 36 Y CA 1.514 59.632 58.100 0.030 0.000 1.149 36 Y CB -0.860 37.615 38.460 0.026 0.000 0.976 36 Y HN 0.141 nan 8.280 nan 0.000 0.505 37 N N -0.012 118.600 118.700 -0.147 0.000 2.036 37 N HA -0.265 4.475 4.740 0.001 0.000 0.195 37 N C 2.094 177.471 175.510 -0.222 0.000 1.037 37 N CA 1.644 54.498 53.050 -0.327 0.000 0.855 37 N CB -0.458 37.955 38.487 -0.123 0.000 1.033 37 N HN 0.492 nan 8.380 nan 0.000 0.423 38 A N 0.710 123.440 122.820 -0.151 0.000 1.859 38 A HA -0.237 4.083 4.320 0.001 0.000 0.218 38 A C 1.826 179.359 177.584 -0.085 0.000 1.209 38 A CA 1.695 53.643 52.037 -0.148 0.000 0.639 38 A CB -1.320 17.541 19.000 -0.232 0.000 0.835 38 A HN 0.395 nan 8.150 nan 0.000 0.450 39 Y N 0.691 120.975 120.300 -0.026 0.000 2.165 39 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 39 Y C 2.663 178.527 175.900 -0.061 0.000 1.155 39 Y CA 1.616 59.705 58.100 -0.019 0.000 1.164 39 Y CB -0.802 37.677 38.460 0.031 0.000 0.978 39 Y HN 0.579 nan 8.280 nan 0.000 0.513 40 R N 0.945 121.446 120.500 0.000 0.000 2.082 40 R HA -0.188 4.152 4.340 0.001 0.000 0.234 40 R C 2.278 178.533 176.300 -0.075 0.000 1.136 40 R CA 1.818 57.851 56.100 -0.110 0.000 0.935 40 R CB -0.667 29.389 30.300 -0.407 0.000 0.842 40 R HN 0.125 nan 8.270 nan 0.000 0.430 41 K N 1.499 121.839 120.400 -0.101 0.000 1.987 41 K HA -0.158 4.162 4.320 0.001 0.000 0.216 41 K C 2.142 178.730 176.600 -0.020 0.000 1.051 41 K CA 2.136 58.387 56.287 -0.060 0.000 0.942 41 K CB -0.663 31.796 32.500 -0.069 0.000 0.722 41 K HN 0.312 nan 8.250 nan 0.000 0.444 42 A N 1.361 124.179 122.820 -0.003 0.000 1.917 42 A HA -0.168 4.152 4.320 0.001 0.000 0.219 42 A C 2.505 180.098 177.584 0.014 0.000 1.182 42 A CA 2.895 54.941 52.037 0.014 0.000 0.633 42 A CB -1.024 18.002 19.000 0.042 0.000 0.819 42 A HN 0.607 nan 8.150 nan 0.000 0.448 43 A N -1.064 121.769 122.820 0.022 0.000 1.948 43 A HA -0.154 4.166 4.320 0.001 0.000 0.220 43 A C 2.481 180.068 177.584 0.004 0.000 1.177 43 A CA 2.355 54.397 52.037 0.009 0.000 0.636 43 A CB -0.939 18.070 19.000 0.015 0.000 0.815 43 A HN 0.576 nan 8.150 nan 0.000 0.449 44 S N -1.264 114.439 115.700 0.004 0.000 2.368 44 S HA -0.102 4.368 4.470 0.001 0.000 0.224 44 S C 1.940 176.550 174.600 0.016 0.000 1.029 44 S CA 1.399 59.603 58.200 0.007 0.000 0.988 44 S CB -0.451 62.750 63.200 0.000 0.000 0.838 44 S HN 0.407 nan 8.310 nan 0.000 0.462 45 V N 2.623 122.547 119.914 0.016 0.000 2.307 45 V HA -0.116 4.004 4.120 0.001 0.000 0.245 45 V C 2.194 178.315 176.094 0.046 0.000 1.045 45 V CA 2.025 64.342 62.300 0.029 0.000 1.024 45 V CB -0.610 31.228 31.823 0.025 0.000 0.651 45 V HN 0.738 nan 8.190 nan 0.000 0.449 46 I N 0.375 120.956 120.570 0.020 0.000 2.614 46 I HA 0.020 4.191 4.170 0.001 0.000 0.258 46 I C 2.177 178.324 176.117 0.051 0.000 1.189 46 I CA 2.027 63.329 61.300 0.004 0.000 1.462 46 I CB -0.991 36.975 38.000 -0.056 0.000 1.092 46 I HN 0.129 nan 8.210 nan 0.000 0.442 47 A N 0.447 123.291 122.820 0.039 0.000 2.167 47 A HA 0.018 4.338 4.320 0.001 0.000 0.214 47 A C 2.255 179.869 177.584 0.051 0.000 1.151 47 A CA 0.944 53.004 52.037 0.040 0.000 0.735 47 A CB -0.446 18.566 19.000 0.020 0.000 0.802 47 A HN 0.506 nan 8.150 nan 0.000 0.467 48 K N -1.658 118.779 120.400 0.062 0.000 2.063 48 K HA 0.059 4.379 4.320 0.001 0.000 0.204 48 K C 0.325 176.956 176.600 0.052 0.000 1.039 48 K CA 0.048 56.361 56.287 0.043 0.000 0.957 48 K CB -0.259 32.260 32.500 0.032 0.000 0.764 48 K HN 0.407 nan 8.250 nan 0.000 0.447 49 Y N 3.519 123.780 120.300 -0.065 0.000 2.987 49 Y HA -0.117 4.433 4.550 0.000 0.000 0.339 49 Y C -2.265 173.577 175.900 -0.098 0.000 1.272 49 Y CA -0.621 57.409 58.100 -0.118 0.000 1.562 49 Y CB 0.542 38.936 38.460 -0.110 0.000 1.253 49 Y HN 0.115 nan 8.280 nan 0.000 0.604 50 P HA 0.267 nan 4.420 nan 0.000 0.173 50 P C -2.052 175.338 177.300 0.150 0.000 1.843 50 P CA -0.333 62.745 63.100 -0.037 0.000 1.415 50 P CB 0.906 32.576 31.700 -0.050 0.000 1.524 51 H N -0.216 118.952 119.070 0.164 0.000 3.298 51 H HA 0.262 4.818 4.556 0.000 0.000 0.328 51 H C 0.364 175.882 175.328 0.317 0.000 1.278 51 H CA -0.964 55.204 56.048 0.200 0.000 1.609 51 H CB 0.152 30.044 29.762 0.215 0.000 2.082 51 H HN 0.239 nan 8.280 nan 0.000 0.465 52 K N 3.423 123.986 120.400 0.272 0.000 2.364 52 K HA 0.022 4.342 4.320 0.001 0.000 0.265 52 K C 0.581 177.270 176.600 0.148 0.000 1.189 52 K CA 0.399 56.789 56.287 0.173 0.000 1.224 52 K CB -1.618 30.949 32.500 0.112 0.000 0.813 52 K HN 0.578 nan 8.250 nan 0.000 0.490 53 I N 2.755 123.373 120.570 0.081 0.000 2.662 53 I HA -0.019 4.151 4.170 0.001 0.000 0.285 53 I C 1.244 177.372 176.117 0.019 0.000 1.161 53 I CA -0.160 61.127 61.300 -0.023 0.000 1.415 53 I CB 0.787 38.703 38.000 -0.141 0.000 1.385 53 I HN 0.570 nan 8.210 nan 0.000 0.552 54 K N 4.570 124.984 120.400 0.023 0.000 2.361 54 K HA 0.362 4.682 4.320 0.001 0.000 0.194 54 K C 0.527 177.137 176.600 0.016 0.000 1.032 54 K CA 0.251 56.555 56.287 0.028 0.000 1.048 54 K CB 0.317 32.840 32.500 0.038 0.000 0.842 54 K HN 0.832 nan 8.250 nan 0.000 0.526 55 S N -1.113 114.586 115.700 -0.000 0.000 2.622 55 S HA 0.469 4.939 4.470 0.001 0.000 0.275 55 S C 0.867 175.459 174.600 -0.013 0.000 1.112 55 S CA -0.329 57.872 58.200 0.002 0.000 0.837 55 S CB 0.143 63.348 63.200 0.008 0.000 1.082 55 S HN -0.044 nan 8.310 nan 0.000 0.456 56 G N 1.349 110.148 108.800 -0.002 0.000 2.574 56 G HA2 0.063 4.023 3.960 0.001 0.000 0.220 56 G HA3 0.063 4.023 3.960 0.001 0.000 0.220 56 G C 1.765 176.656 174.900 -0.014 0.000 1.173 56 G CA 2.515 47.611 45.100 -0.006 0.000 0.772 56 G HN 1.899 nan 8.290 nan 0.000 0.585 57 A N 0.754 123.571 122.820 -0.004 0.000 1.849 57 A HA -0.181 4.140 4.320 0.001 0.000 0.217 57 A C 2.205 179.785 177.584 -0.007 0.000 1.202 57 A CA 2.369 54.405 52.037 -0.001 0.000 0.629 57 A CB -0.857 18.148 19.000 0.007 0.000 0.834 57 A HN 0.536 nan 8.150 nan 0.000 0.447 58 E N -0.317 119.878 120.200 -0.009 0.000 2.086 58 E HA -0.219 4.131 4.350 0.001 0.000 0.200 58 E C 2.133 178.693 176.600 -0.067 0.000 1.012 58 E CA 1.496 57.889 56.400 -0.011 0.000 0.812 58 E CB -0.314 29.381 29.700 -0.008 0.000 0.743 58 E HN 0.548 nan 8.360 nan 0.000 0.453 59 A N 0.968 123.724 122.820 -0.108 0.000 1.873 59 A HA -0.182 4.138 4.320 0.001 0.000 0.215 59 A C 2.417 179.950 177.584 -0.085 0.000 1.186 59 A CA 2.705 54.647 52.037 -0.159 0.000 0.616 59 A CB -1.163 17.753 19.000 -0.141 0.000 0.823 59 A HN 0.385 nan 8.150 nan 0.000 0.442 60 K N 0.439 120.814 120.400 -0.042 0.000 2.293 60 K HA -0.236 4.085 4.320 0.001 0.000 0.204 60 K C 1.879 178.473 176.600 -0.009 0.000 1.045 60 K CA 2.240 58.516 56.287 -0.018 0.000 0.933 60 K CB -0.846 31.651 32.500 -0.006 0.000 0.736 60 K HN 0.733 nan 8.250 nan 0.000 0.463 61 K N -0.819 119.578 120.400 -0.006 0.000 2.026 61 K HA -0.009 4.312 4.320 0.001 0.000 0.208 61 K C 0.859 177.472 176.600 0.021 0.000 1.048 61 K CA 0.470 56.766 56.287 0.016 0.000 0.929 61 K CB -0.541 31.981 32.500 0.036 0.000 0.713 61 K HN 0.305 nan 8.250 nan 0.000 0.439 62 L N 2.937 124.168 121.223 0.013 0.000 2.628 62 L HA -0.042 4.298 4.340 0.001 0.000 0.292 62 L C -2.309 174.570 176.870 0.015 0.000 1.250 62 L CA -1.235 53.620 54.840 0.024 0.000 0.892 62 L CB -0.092 41.953 42.059 -0.023 0.000 1.138 62 L HN 0.036 nan 8.230 nan 0.000 0.502 63 P HA 0.203 nan 4.420 nan 0.000 0.271 63 P C 0.703 178.008 177.300 0.008 0.000 1.233 63 P CA 0.788 63.897 63.100 0.015 0.000 0.764 63 P CB 0.775 32.486 31.700 0.019 0.000 0.825 64 G N 2.318 111.118 108.800 0.001 0.000 2.336 64 G HA2 -0.251 3.709 3.960 0.001 0.000 0.233 64 G HA3 -0.251 3.709 3.960 0.001 0.000 0.233 64 G C 0.117 175.013 174.900 -0.006 0.000 1.053 64 G CA 0.095 45.192 45.100 -0.005 0.000 0.625 64 G HN 0.765 nan 8.290 nan 0.000 0.511 65 V N 0.683 120.596 119.914 -0.003 0.000 2.686 65 V HA 0.809 4.929 4.120 0.001 0.000 0.295 65 V C 0.612 176.705 176.094 -0.001 0.000 1.055 65 V CA 0.922 63.222 62.300 0.000 0.000 1.050 65 V CB 1.321 33.138 31.823 -0.010 0.000 0.984 65 V HN 1.733 nan 8.190 nan 0.000 0.482 66 G N 2.377 111.180 108.800 0.005 0.000 2.708 66 G HA2 0.439 4.399 3.960 0.001 0.000 0.289 66 G HA3 0.439 4.399 3.960 0.001 0.000 0.289 66 G C 0.236 175.144 174.900 0.013 0.000 1.416 66 G CA 0.170 45.273 45.100 0.003 0.000 0.829 66 G HN 1.200 nan 8.290 nan 0.000 0.480 67 T N -0.347 114.213 114.554 0.010 0.000 2.412 67 T HA -0.398 3.952 4.350 0.001 0.000 0.228 67 T C 2.752 177.468 174.700 0.027 0.000 1.426 67 T CA 4.769 66.878 62.100 0.015 0.000 1.096 67 T CB -0.900 67.974 68.868 0.010 0.000 0.834 67 T HN 1.264 nan 8.240 nan 0.000 0.439 68 K N 0.541 120.959 120.400 0.030 0.000 2.152 68 K HA 0.036 4.356 4.320 0.001 0.000 0.206 68 K C 2.335 178.985 176.600 0.084 0.000 1.048 68 K CA 1.916 58.234 56.287 0.051 0.000 0.933 68 K CB -1.028 31.501 32.500 0.048 0.000 0.721 68 K HN 0.797 nan 8.250 nan 0.000 0.447 69 I N 0.177 120.796 120.570 0.083 0.000 2.546 69 I HA -0.100 4.070 4.170 0.001 0.000 0.255 69 I C 2.957 179.116 176.117 0.070 0.000 1.163 69 I CA 0.799 62.170 61.300 0.118 0.000 1.457 69 I CB -0.220 37.854 38.000 0.123 0.000 1.092 69 I HN 0.376 nan 8.210 nan 0.000 0.434 70 A N 1.159 124.006 122.820 0.045 0.000 1.873 70 A HA -0.215 4.106 4.320 0.001 0.000 0.215 70 A C 2.477 180.081 177.584 0.034 0.000 1.186 70 A CA 2.158 54.211 52.037 0.027 0.000 0.616 70 A CB -1.063 17.948 19.000 0.019 0.000 0.823 70 A HN 0.409 nan 8.150 nan 0.000 0.442 71 E N 0.831 121.056 120.200 0.041 0.000 2.035 71 E HA -0.306 4.044 4.350 0.001 0.000 0.204 71 E C 1.866 178.495 176.600 0.048 0.000 1.025 71 E CA 1.936 58.361 56.400 0.042 0.000 0.835 71 E CB -0.870 28.856 29.700 0.043 0.000 0.764 71 E HN 0.536 nan 8.360 nan 0.000 0.457 72 K N 0.074 120.504 120.400 0.051 0.000 2.228 72 K HA -0.097 4.223 4.320 0.001 0.000 0.205 72 K C 2.215 178.846 176.600 0.051 0.000 1.045 72 K CA 1.485 57.794 56.287 0.037 0.000 0.931 72 K CB -0.564 31.936 32.500 -0.001 0.000 0.727 72 K HN 0.608 nan 8.250 nan 0.000 0.458 73 I N 0.967 121.566 120.570 0.048 0.000 2.333 73 I HA -0.211 3.959 4.170 0.001 0.000 0.246 73 I C 1.810 177.985 176.117 0.098 0.000 1.106 73 I CA 0.998 62.337 61.300 0.066 0.000 1.411 73 I CB -0.234 37.782 38.000 0.028 0.000 1.082 73 I HN 0.025 nan 8.210 nan 0.000 0.420 74 D N 0.817 121.256 120.400 0.065 0.000 2.097 74 D HA -0.227 4.413 4.640 0.001 0.000 0.195 74 D C 1.986 178.323 176.300 0.062 0.000 0.989 74 D CA 1.270 55.302 54.000 0.053 0.000 0.827 74 D CB -0.207 40.613 40.800 0.034 0.000 0.966 74 D HN 0.342 nan 8.370 nan 0.000 0.456 75 E N -0.464 119.779 120.200 0.071 0.000 2.049 75 E HA -0.224 4.126 4.350 0.001 0.000 0.198 75 E C 1.997 178.653 176.600 0.093 0.000 1.007 75 E CA 0.876 57.317 56.400 0.069 0.000 0.809 75 E CB -0.273 29.470 29.700 0.071 0.000 0.749 75 E HN 0.217 nan 8.360 nan 0.000 0.450 76 F N 0.490 120.432 119.950 -0.014 0.000 2.365 76 F HA -0.141 4.386 4.527 0.000 0.000 0.300 76 F C 1.779 177.571 175.800 -0.012 0.000 1.090 76 F CA 0.533 58.524 58.000 -0.015 0.000 1.408 76 F CB 0.140 39.126 39.000 -0.022 0.000 1.060 76 F HN 0.111 nan 8.300 nan 0.000 0.534 77 L N -0.268 120.996 121.223 0.067 0.000 2.056 77 L HA -0.117 4.224 4.340 0.001 0.000 0.207 77 L C 2.606 179.424 176.870 -0.086 0.000 1.078 77 L CA 1.810 56.644 54.840 -0.010 0.000 0.749 77 L CB -2.086 39.991 42.059 0.029 0.000 0.901 77 L HN 0.244 nan 8.230 nan 0.000 0.433 78 A N -1.171 121.613 122.820 -0.060 0.000 1.824 78 A HA -0.100 4.220 4.320 0.001 0.000 0.215 78 A C 1.409 178.923 177.584 -0.116 0.000 1.244 78 A CA 1.507 53.504 52.037 -0.067 0.000 0.604 78 A CB -0.840 18.141 19.000 -0.031 0.000 0.900 78 A HN 0.360 nan 8.150 nan 0.000 0.455 79 T N -0.954 113.533 114.554 -0.113 0.000 2.837 79 T HA 0.451 4.801 4.350 0.001 0.000 0.285 79 T C 1.006 175.546 174.700 -0.267 0.000 0.984 79 T CA 0.131 62.148 62.100 -0.139 0.000 1.049 79 T CB 1.221 70.049 68.868 -0.067 0.000 0.947 79 T HN 0.560 nan 8.240 nan 0.000 0.472 80 G N 2.849 111.456 108.800 -0.321 0.000 2.780 80 G HA2 0.375 4.335 3.960 0.001 0.000 0.205 80 G HA3 0.375 4.335 3.960 0.001 0.000 0.205 80 G C 0.466 175.248 174.900 -0.197 0.000 1.158 80 G CA 0.820 45.610 45.100 -0.517 0.000 0.812 80 G HN 1.041 nan 8.290 nan 0.000 0.521 81 K N -2.491 117.889 120.400 -0.033 0.000 2.399 81 K HA 0.982 5.302 4.320 0.001 0.000 0.260 81 K C -1.025 175.667 176.600 0.154 0.000 1.049 81 K CA -0.045 56.322 56.287 0.134 0.000 0.890 81 K CB 0.933 33.469 32.500 0.060 0.000 1.430 81 K HN 1.163 nan 8.250 nan 0.000 0.459 82 L N 0.956 122.256 121.223 0.128 0.000 2.408 82 L HA 0.697 5.037 4.340 0.001 0.000 0.268 82 L C 1.136 178.037 176.870 0.052 0.000 0.986 82 L CA -0.513 54.380 54.840 0.089 0.000 0.820 82 L CB 1.232 43.336 42.059 0.075 0.000 1.303 82 L HN 0.954 nan 8.230 nan 0.000 0.411 83 R N 0.427 120.950 120.500 0.038 0.000 2.081 83 R HA -0.156 4.184 4.340 0.001 0.000 0.235 83 R C 2.220 178.534 176.300 0.024 0.000 1.131 83 R CA 2.212 58.328 56.100 0.027 0.000 0.960 83 R CB 0.058 30.370 30.300 0.021 0.000 0.856 83 R HN 0.883 nan 8.270 nan 0.000 0.436 84 K N 0.585 120.999 120.400 0.023 0.000 2.032 84 K HA -0.232 4.088 4.320 0.001 0.000 0.218 84 K C 2.110 178.716 176.600 0.010 0.000 1.054 84 K CA 2.080 58.378 56.287 0.018 0.000 0.941 84 K CB -0.354 32.156 32.500 0.017 0.000 0.720 84 K HN 0.215 nan 8.250 nan 0.000 0.449 85 L N 0.814 122.040 121.223 0.005 0.000 2.083 85 L HA -0.189 4.151 4.340 0.001 0.000 0.209 85 L C 2.086 178.963 176.870 0.012 0.000 1.083 85 L CA 1.502 56.341 54.840 -0.001 0.000 0.752 85 L CB -0.201 41.854 42.059 -0.006 0.000 0.899 85 L HN 0.245 nan 8.230 nan 0.000 0.433 86 E N 0.281 120.494 120.200 0.021 0.000 2.077 86 E HA -0.281 4.069 4.350 0.001 0.000 0.193 86 E C 2.024 178.633 176.600 0.015 0.000 0.989 86 E CA 1.274 57.686 56.400 0.021 0.000 0.800 86 E CB -0.261 29.453 29.700 0.022 0.000 0.746 86 E HN 0.530 nan 8.360 nan 0.000 0.452 87 K N 1.021 121.430 120.400 0.015 0.000 2.032 87 K HA -0.198 4.123 4.320 0.001 0.000 0.209 87 K C 2.362 178.969 176.600 0.012 0.000 1.048 87 K CA 2.082 58.377 56.287 0.013 0.000 0.927 87 K CB -0.461 32.048 32.500 0.015 0.000 0.712 87 K HN 0.116 nan 8.250 nan 0.000 0.441 88 I N 0.907 121.484 120.570 0.011 0.000 2.530 88 I HA -0.230 3.940 4.170 0.001 0.000 0.257 88 I C 2.628 178.751 176.117 0.011 0.000 1.179 88 I CA 2.537 63.844 61.300 0.011 0.000 1.440 88 I CB -2.087 35.917 38.000 0.007 0.000 1.087 88 I HN 0.551 nan 8.210 nan 0.000 0.440 89 R N -0.197 120.310 120.500 0.011 0.000 2.057 89 R HA 0.083 4.423 4.340 0.001 0.000 0.224 89 R C 2.422 178.727 176.300 0.009 0.000 1.136 89 R CA 2.083 58.190 56.100 0.012 0.000 0.968 89 R CB -1.645 28.663 30.300 0.013 0.000 0.863 89 R HN 1.051 nan 8.270 nan 0.000 0.433 90 Q N 1.239 121.043 119.800 0.008 0.000 2.291 90 Q HA -0.012 4.328 4.340 0.001 0.000 0.205 90 Q C 0.977 176.979 176.000 0.004 0.000 0.970 90 Q CA 1.128 56.934 55.803 0.005 0.000 0.876 90 Q CB -0.614 28.127 28.738 0.005 0.000 0.935 90 Q HN 0.787 nan 8.270 nan 0.000 0.455 91 D N -0.681 119.723 120.400 0.006 0.000 2.317 91 D HA 0.181 4.821 4.640 0.001 0.000 0.252 91 D C 0.364 176.667 176.300 0.005 0.000 1.174 91 D CA -0.181 53.822 54.000 0.006 0.000 0.866 91 D CB 1.053 41.858 40.800 0.009 0.000 1.127 91 D HN 0.180 nan 8.370 nan 0.000 0.467 92 D N 1.796 122.198 120.400 0.002 0.000 2.117 92 D HA -0.200 4.440 4.640 0.001 0.000 0.197 92 D C 1.889 178.192 176.300 0.005 0.000 0.987 92 D CA 2.194 56.194 54.000 -0.001 0.000 0.829 92 D CB 0.055 40.851 40.800 -0.006 0.000 0.961 92 D HN 0.624 nan 8.370 nan 0.000 0.460 93 T N -2.257 112.302 114.554 0.008 0.000 2.684 93 T HA -0.187 4.164 4.350 0.001 0.000 0.267 93 T C 2.147 176.858 174.700 0.019 0.000 1.036 93 T CA 2.051 64.159 62.100 0.012 0.000 1.148 93 T CB -0.816 68.058 68.868 0.012 0.000 0.863 93 T HN -0.001 nan 8.240 nan 0.000 0.436 94 S N 2.193 117.904 115.700 0.018 0.000 2.359 94 S HA -0.145 4.325 4.470 0.001 0.000 0.224 94 S C 2.536 177.155 174.600 0.031 0.000 1.035 94 S CA 1.522 59.734 58.200 0.021 0.000 1.018 94 S CB -0.837 62.374 63.200 0.018 0.000 0.876 94 S HN 0.734 nan 8.310 nan 0.000 0.448 95 S N 2.296 118.013 115.700 0.028 0.000 2.374 95 S HA -0.151 4.319 4.470 0.001 0.000 0.227 95 S C 2.172 176.811 174.600 0.064 0.000 1.037 95 S CA 1.544 59.767 58.200 0.038 0.000 1.024 95 S CB -0.655 62.554 63.200 0.016 0.000 0.861 95 S HN 0.548 nan 8.310 nan 0.000 0.456 96 S N 1.954 117.684 115.700 0.051 0.000 2.348 96 S HA 0.002 4.472 4.470 0.001 0.000 0.221 96 S C 1.824 176.494 174.600 0.118 0.000 1.033 96 S CA 1.072 59.318 58.200 0.077 0.000 1.010 96 S CB -0.584 62.642 63.200 0.043 0.000 0.891 96 S HN 0.376 nan 8.310 nan 0.000 0.442 97 I N 2.642 123.255 120.570 0.071 0.000 2.091 97 I HA -0.345 3.825 4.170 0.001 0.000 0.240 97 I C 2.207 178.362 176.117 0.064 0.000 1.046 97 I CA 1.468 62.800 61.300 0.053 0.000 1.306 97 I CB -0.689 37.328 38.000 0.028 0.000 1.018 97 I HN 0.327 nan 8.210 nan 0.000 0.404 98 N N 0.502 119.246 118.700 0.074 0.000 2.104 98 N HA -0.237 4.503 4.740 0.001 0.000 0.190 98 N C 1.801 177.380 175.510 0.115 0.000 1.024 98 N CA 1.514 54.609 53.050 0.074 0.000 0.853 98 N CB -0.677 37.860 38.487 0.083 0.000 1.008 98 N HN 0.280 nan 8.380 nan 0.000 0.424 99 F N 1.741 121.709 119.950 0.030 0.000 2.046 99 F HA -0.150 4.377 4.527 0.000 0.000 0.297 99 F C 2.029 177.874 175.800 0.075 0.000 1.123 99 F CA 0.937 58.969 58.000 0.054 0.000 1.199 99 F CB -0.452 38.562 39.000 0.024 0.000 0.972 99 F HN -0.124 nan 8.300 nan 0.000 0.474 100 L N 0.289 121.564 121.223 0.086 0.000 2.051 100 L HA -0.284 4.056 4.340 0.001 0.000 0.214 100 L C 2.447 179.273 176.870 -0.072 0.000 1.076 100 L CA 2.317 57.156 54.840 -0.001 0.000 0.758 100 L CB -1.876 40.212 42.059 0.048 0.000 0.890 100 L HN 0.178 nan 8.230 nan 0.000 0.433 101 T N -1.268 113.252 114.554 -0.056 0.000 2.897 101 T HA -0.200 4.151 4.350 0.001 0.000 0.271 101 T C 1.902 176.544 174.700 -0.096 0.000 1.084 101 T CA 0.881 62.942 62.100 -0.064 0.000 1.123 101 T CB -0.248 68.593 68.868 -0.045 0.000 0.865 101 T HN 0.309 nan 8.240 nan 0.000 0.496 102 R N 0.781 121.187 120.500 -0.158 0.000 2.328 102 R HA 0.054 4.394 4.340 0.001 0.000 0.207 102 R C 0.124 176.353 176.300 -0.117 0.000 1.056 102 R CA 0.212 56.204 56.100 -0.180 0.000 1.016 102 R CB -0.107 30.021 30.300 -0.286 0.000 0.872 102 R HN 0.274 nan 8.270 nan 0.000 0.471 103 V N 0.802 120.694 119.914 -0.037 0.000 2.532 103 V HA 0.173 4.293 4.120 0.001 0.000 0.295 103 V C 0.343 176.408 176.094 -0.048 0.000 1.041 103 V CA -0.917 61.404 62.300 0.035 0.000 0.926 103 V CB 1.767 33.652 31.823 0.104 0.000 0.992 103 V HN 0.019 nan 8.190 nan 0.000 0.457 104 T N 3.125 117.658 114.554 -0.035 0.000 2.779 104 T HA 0.516 4.866 4.350 0.001 0.000 0.296 104 T C 1.159 175.670 174.700 -0.315 0.000 0.938 104 T CA 0.672 62.697 62.100 -0.125 0.000 1.119 104 T CB 0.720 69.564 68.868 -0.040 0.000 0.891 104 T HN 1.468 nan 8.240 nan 0.000 0.526 105 G N 3.150 111.725 108.800 -0.374 0.000 2.428 105 G HA2 -0.165 3.795 3.960 0.001 0.000 0.199 105 G HA3 -0.165 3.795 3.960 0.001 0.000 0.199 105 G C 0.085 174.886 174.900 -0.166 0.000 1.005 105 G CA -0.767 44.056 45.100 -0.462 0.000 0.671 105 G HN 0.726 nan 8.290 nan 0.000 0.485 106 I N 2.727 123.223 120.570 -0.123 0.000 2.291 106 I HA 0.571 4.742 4.170 0.001 0.000 0.290 106 I C 0.949 177.035 176.117 -0.052 0.000 1.050 106 I CA -0.198 61.062 61.300 -0.065 0.000 1.245 106 I CB 0.958 38.928 38.000 -0.049 0.000 1.405 106 I HN 0.199 nan 8.210 nan 0.000 0.478 107 G N 5.818 114.596 108.800 -0.036 0.000 2.471 107 G HA2 0.481 4.441 3.960 0.001 0.000 0.332 107 G HA3 0.481 4.441 3.960 0.001 0.000 0.332 107 G C -1.949 172.936 174.900 -0.025 0.000 1.176 107 G CA -1.458 43.623 45.100 -0.031 0.000 0.949 107 G HN 0.277 nan 8.290 nan 0.000 0.488 108 P HA -0.245 nan 4.420 nan 0.000 0.219 108 P C 2.397 179.688 177.300 -0.015 0.000 1.158 108 P CA 2.749 65.834 63.100 -0.026 0.000 0.895 108 P CB 0.058 31.735 31.700 -0.038 0.000 0.792 109 S N -0.495 115.199 115.700 -0.011 0.000 2.374 109 S HA -0.179 4.292 4.470 0.001 0.000 0.227 109 S C 2.107 176.706 174.600 -0.001 0.000 1.037 109 S CA 2.304 60.502 58.200 -0.004 0.000 1.024 109 S CB -1.235 61.965 63.200 -0.000 0.000 0.861 109 S HN 0.198 nan 8.310 nan 0.000 0.456 110 A N 1.278 124.097 122.820 -0.001 0.000 1.855 110 A HA 0.322 4.642 4.320 0.001 0.000 0.215 110 A C 2.675 180.259 177.584 0.001 0.000 1.191 110 A CA 2.135 54.172 52.037 0.001 0.000 0.613 110 A CB -1.258 17.740 19.000 -0.003 0.000 0.829 110 A HN 1.116 nan 8.150 nan 0.000 0.442 111 A N -0.369 122.450 122.820 -0.003 0.000 1.892 111 A HA -0.259 4.061 4.320 0.001 0.000 0.218 111 A C 2.258 179.847 177.584 0.008 0.000 1.188 111 A CA 2.135 54.174 52.037 0.003 0.000 0.631 111 A CB -0.549 18.451 19.000 0.000 0.000 0.822 111 A HN 0.540 nan 8.150 nan 0.000 0.447 112 R N -0.185 120.318 120.500 0.004 0.000 2.081 112 R HA -0.140 4.200 4.340 0.001 0.000 0.235 112 R C 2.237 178.541 176.300 0.007 0.000 1.131 112 R CA 1.806 57.910 56.100 0.006 0.000 0.960 112 R CB -0.200 30.102 30.300 0.003 0.000 0.856 112 R HN 0.589 nan 8.270 nan 0.000 0.436 113 K N 0.390 120.794 120.400 0.006 0.000 2.001 113 K HA -0.206 4.114 4.320 0.001 0.000 0.214 113 K C 2.132 178.736 176.600 0.007 0.000 1.050 113 K CA 1.771 58.062 56.287 0.007 0.000 0.934 113 K CB -0.466 32.038 32.500 0.007 0.000 0.718 113 K HN 0.216 nan 8.250 nan 0.000 0.443 114 L N 0.978 122.206 121.223 0.008 0.000 2.043 114 L HA -0.218 4.122 4.340 0.001 0.000 0.212 114 L C 2.531 179.406 176.870 0.008 0.000 1.075 114 L CA 0.986 55.831 54.840 0.008 0.000 0.752 114 L CB -0.644 41.422 42.059 0.011 0.000 0.891 114 L HN 0.004 nan 8.230 nan 0.000 0.432 115 V N -0.307 119.614 119.914 0.011 0.000 2.548 115 V HA -0.261 3.859 4.120 0.001 0.000 0.249 115 V C 1.824 177.922 176.094 0.006 0.000 1.055 115 V CA 1.859 64.165 62.300 0.010 0.000 1.065 115 V CB -0.365 31.466 31.823 0.014 0.000 0.681 115 V HN 0.404 nan 8.190 nan 0.000 0.462 116 D N -0.063 120.341 120.400 0.006 0.000 2.263 116 D HA -0.131 4.509 4.640 0.001 0.000 0.208 116 D C 1.795 178.097 176.300 0.003 0.000 0.971 116 D CA 0.865 54.868 54.000 0.005 0.000 0.867 116 D CB 0.003 40.807 40.800 0.005 0.000 0.929 116 D HN 0.551 nan 8.370 nan 0.000 0.492 117 E N -0.868 119.334 120.200 0.003 0.000 2.444 117 E HA 0.249 4.600 4.350 0.001 0.000 0.191 117 E C 1.028 177.628 176.600 -0.000 0.000 1.041 117 E CA 0.103 56.505 56.400 0.002 0.000 0.883 117 E CB 0.579 30.280 29.700 0.002 0.000 1.024 117 E HN 0.205 nan 8.360 nan 0.000 0.470 118 G N 0.810 109.610 108.800 -0.000 0.000 2.160 118 G HA2 -0.340 3.620 3.960 0.001 0.000 0.251 118 G HA3 -0.340 3.620 3.960 0.001 0.000 0.251 118 G C 0.271 175.168 174.900 -0.004 0.000 1.008 118 G CA 0.330 45.428 45.100 -0.003 0.000 0.724 118 G HN 0.386 nan 8.290 nan 0.000 0.514 119 I N -0.365 120.204 120.570 -0.001 0.000 2.359 119 I HA 0.899 5.070 4.170 0.001 0.000 0.294 119 I C 0.875 176.996 176.117 0.007 0.000 0.987 119 I CA -0.082 61.218 61.300 -0.000 0.000 1.225 119 I CB 1.053 39.054 38.000 0.001 0.000 1.366 119 I HN 0.737 nan 8.210 nan 0.000 0.466 120 K N 2.737 123.138 120.400 0.002 0.000 2.659 120 K HA 0.267 4.587 4.320 0.001 0.000 0.161 120 K C -0.263 176.331 176.600 -0.010 0.000 1.250 120 K CA 0.529 56.823 56.287 0.012 0.000 1.148 120 K CB -0.090 32.412 32.500 0.004 0.000 1.018 120 K HN 1.010 nan 8.250 nan 0.000 0.487 121 T N -2.583 111.955 114.554 -0.026 0.000 2.903 121 T HA 0.337 4.687 4.350 0.001 0.000 0.299 121 T C 0.831 175.496 174.700 -0.058 0.000 1.093 121 T CA -1.098 60.954 62.100 -0.080 0.000 1.002 121 T CB 1.912 70.721 68.868 -0.097 0.000 1.127 121 T HN -0.021 nan 8.240 nan 0.000 0.488 122 L N 1.393 122.558 121.223 -0.098 0.000 1.997 122 L HA -0.143 4.197 4.340 0.001 0.000 0.216 122 L C 3.193 180.009 176.870 -0.091 0.000 1.074 122 L CA 3.102 57.887 54.840 -0.092 0.000 0.763 122 L CB -1.327 40.641 42.059 -0.151 0.000 0.890 122 L HN 1.117 nan 8.230 nan 0.000 0.434 123 E N -0.382 119.763 120.200 -0.091 0.000 2.110 123 E HA -0.282 4.068 4.350 0.001 0.000 0.193 123 E C 1.702 178.267 176.600 -0.057 0.000 0.988 123 E CA 1.612 57.969 56.400 -0.072 0.000 0.804 123 E CB -0.803 28.856 29.700 -0.068 0.000 0.745 123 E HN 0.563 nan 8.360 nan 0.000 0.458 124 D N 0.152 120.521 120.400 -0.053 0.000 2.106 124 D HA -0.139 4.502 4.640 0.001 0.000 0.191 124 D C 1.945 178.227 176.300 -0.031 0.000 0.997 124 D CA 1.071 55.049 54.000 -0.037 0.000 0.834 124 D CB -0.158 40.625 40.800 -0.029 0.000 0.956 124 D HN 0.269 nan 8.370 nan 0.000 0.448 125 L N 0.811 122.015 121.223 -0.031 0.000 1.990 125 L HA -0.172 4.169 4.340 0.001 0.000 0.213 125 L C 2.379 179.227 176.870 -0.036 0.000 1.072 125 L CA 1.521 56.343 54.840 -0.029 0.000 0.755 125 L CB -1.097 40.944 42.059 -0.031 0.000 0.889 125 L HN 0.114 nan 8.230 nan 0.000 0.432 126 R N 0.225 120.696 120.500 -0.049 0.000 2.134 126 R HA -0.200 4.140 4.340 0.001 0.000 0.248 126 R C 2.039 178.316 176.300 -0.039 0.000 1.143 126 R CA 1.201 57.270 56.100 -0.052 0.000 0.957 126 R CB -0.545 29.720 30.300 -0.058 0.000 0.867 126 R HN 0.438 nan 8.270 nan 0.000 0.441 127 K N 0.291 120.670 120.400 -0.034 0.000 2.148 127 K HA -0.072 4.248 4.320 0.001 0.000 0.204 127 K C 1.256 177.844 176.600 -0.021 0.000 1.050 127 K CA 1.045 57.316 56.287 -0.027 0.000 0.942 127 K CB -0.246 32.239 32.500 -0.025 0.000 0.724 127 K HN 0.339 nan 8.250 nan 0.000 0.446 128 N N 1.075 119.763 118.700 -0.020 0.000 2.314 128 N HA 0.015 4.755 4.740 0.001 0.000 0.200 128 N C 0.734 176.238 175.510 -0.010 0.000 1.135 128 N CA -0.101 52.941 53.050 -0.013 0.000 0.835 128 N CB 0.350 38.831 38.487 -0.010 0.000 0.989 128 N HN 0.203 nan 8.380 nan 0.000 0.478 129 E N 1.358 121.550 120.200 -0.013 0.000 2.236 129 E HA -0.275 4.075 4.350 0.001 0.000 0.205 129 E C 0.963 177.565 176.600 0.004 0.000 1.028 129 E CA 1.328 57.724 56.400 -0.006 0.000 0.827 129 E CB -0.167 29.527 29.700 -0.010 0.000 0.735 129 E HN 0.630 nan 8.360 nan 0.000 0.470 130 D N 0.253 120.654 120.400 0.001 0.000 2.407 130 D HA -0.174 4.466 4.640 0.001 0.000 0.234 130 D C 1.078 177.383 176.300 0.008 0.000 1.029 130 D CA 0.830 54.833 54.000 0.005 0.000 0.937 130 D CB 0.071 40.871 40.800 0.001 0.000 0.882 130 D HN 0.216 nan 8.370 nan 0.000 0.531 131 K N -0.493 119.912 120.400 0.008 0.000 2.511 131 K HA 0.231 4.551 4.320 0.001 0.000 0.206 131 K C 0.603 177.213 176.600 0.016 0.000 1.333 131 K CA -0.202 56.091 56.287 0.010 0.000 0.957 131 K CB 0.978 33.481 32.500 0.006 0.000 1.172 131 K HN 0.048 nan 8.250 nan 0.000 0.547 132 L N 4.187 125.420 121.223 0.016 0.000 2.360 132 L HA 0.121 4.462 4.340 0.001 0.000 0.276 132 L C 0.300 177.197 176.870 0.045 0.000 1.121 132 L CA -0.707 54.146 54.840 0.021 0.000 0.845 132 L CB -0.028 42.035 42.059 0.007 0.000 1.143 132 L HN 0.275 nan 8.230 nan 0.000 0.452 133 N N 1.905 120.637 118.700 0.054 0.000 2.441 133 N HA -0.162 4.579 4.740 0.001 0.000 0.251 133 N C 0.960 176.544 175.510 0.122 0.000 1.242 133 N CA 0.044 53.148 53.050 0.091 0.000 0.898 133 N CB 0.635 39.179 38.487 0.094 0.000 1.100 133 N HN 0.708 nan 8.380 nan 0.000 0.443 134 H N 1.009 120.119 119.070 0.068 0.000 2.437 134 H HA -0.264 4.292 4.556 0.000 0.000 0.296 134 H C 1.592 177.004 175.328 0.141 0.000 1.121 134 H CA 2.597 58.692 56.048 0.079 0.000 1.255 134 H CB -0.197 29.601 29.762 0.060 0.000 1.366 134 H HN 0.793 nan 8.280 nan 0.000 0.512 135 H N 0.473 119.490 119.070 -0.088 0.000 2.256 135 H HA -0.109 4.447 4.556 0.000 0.000 0.299 135 H C 2.229 177.490 175.328 -0.111 0.000 1.071 135 H CA 2.315 58.274 56.048 -0.148 0.000 1.280 135 H CB -0.512 29.227 29.762 -0.040 0.000 1.370 135 H HN 0.570 nan 8.280 nan 0.000 0.490 136 Q N 0.207 119.970 119.800 -0.060 0.000 2.118 136 Q HA -0.234 4.107 4.340 0.001 0.000 0.211 136 Q C 2.481 178.445 176.000 -0.060 0.000 0.998 136 Q CA 2.041 57.777 55.803 -0.112 0.000 0.872 136 Q CB -0.191 28.513 28.738 -0.057 0.000 0.925 136 Q HN 0.443 nan 8.270 nan 0.000 0.414 137 R N 0.043 120.521 120.500 -0.037 0.000 2.174 137 R HA -0.197 4.143 4.340 0.001 0.000 0.253 137 R C 2.154 178.419 176.300 -0.060 0.000 1.165 137 R CA 1.405 57.483 56.100 -0.036 0.000 0.984 137 R CB -0.423 29.877 30.300 -0.000 0.000 0.873 137 R HN 0.370 nan 8.270 nan 0.000 0.456 138 I N -0.700 119.837 120.570 -0.054 0.000 2.406 138 I HA -0.057 4.113 4.170 0.001 0.000 0.249 138 I C 2.467 178.599 176.117 0.026 0.000 1.122 138 I CA 1.119 62.419 61.300 0.000 0.000 1.431 138 I CB -1.676 36.377 38.000 0.088 0.000 1.087 138 I HN 0.207 nan 8.210 nan 0.000 0.424 139 G N 2.387 111.218 108.800 0.052 0.000 2.586 139 G HA2 -0.317 3.643 3.960 0.001 0.000 0.218 139 G HA3 -0.317 3.643 3.960 0.001 0.000 0.218 139 G C 1.764 176.721 174.900 0.096 0.000 1.216 139 G CA 1.254 46.423 45.100 0.115 0.000 0.786 139 G HN 0.351 nan 8.290 nan 0.000 0.583 140 L N 0.824 122.082 121.223 0.058 0.000 1.990 140 L HA -0.071 4.269 4.340 0.001 0.000 0.213 140 L C 2.688 179.515 176.870 -0.072 0.000 1.072 140 L CA 2.888 57.739 54.840 0.018 0.000 0.755 140 L CB -0.568 41.464 42.059 -0.045 0.000 0.889 140 L HN 0.286 nan 8.230 nan 0.000 0.432 141 K N -2.287 118.007 120.400 -0.178 0.000 2.366 141 K HA -0.235 4.085 4.320 0.001 0.000 0.202 141 K C 0.863 177.086 176.600 -0.629 0.000 1.045 141 K CA 1.989 58.032 56.287 -0.407 0.000 0.934 141 K CB -0.068 32.152 32.500 -0.466 0.000 0.746 141 K HN 0.535 nan 8.250 nan 0.000 0.470 142 Y N -2.945 117.158 120.300 -0.328 0.000 2.459 142 Y HA 0.086 4.637 4.550 0.000 0.000 0.271 142 Y C 0.984 176.670 175.900 -0.355 0.000 1.063 142 Y CA -0.582 57.223 58.100 -0.491 0.000 1.216 142 Y CB -0.020 37.842 38.460 -0.997 0.000 1.335 142 Y HN -0.064 nan 8.280 nan 0.000 0.550 143 F N 2.014 121.814 119.950 -0.252 0.000 2.285 143 F HA -0.541 3.986 4.527 0.000 0.000 0.254 143 F C 1.949 177.751 175.800 0.005 0.000 1.148 143 F CA 2.820 60.766 58.000 -0.091 0.000 1.591 143 F CB -0.478 38.492 39.000 -0.051 0.000 0.787 143 F HN 0.109 nan 8.300 nan 0.000 0.471 144 E N 0.008 120.414 120.200 0.343 0.000 2.171 144 E HA -0.214 4.136 4.350 0.001 0.000 0.197 144 E C 1.619 178.275 176.600 0.094 0.000 0.997 144 E CA 1.815 58.343 56.400 0.214 0.000 0.810 144 E CB -0.416 29.439 29.700 0.258 0.000 0.738 144 E HN 0.696 nan 8.360 nan 0.000 0.467 145 D N -0.573 119.885 120.400 0.096 0.000 2.144 145 D HA -0.119 4.522 4.640 0.001 0.000 0.200 145 D C 1.214 177.674 176.300 0.268 0.000 0.978 145 D CA 0.657 54.747 54.000 0.149 0.000 0.833 145 D CB -0.130 40.778 40.800 0.179 0.000 0.961 145 D HN 0.118 nan 8.370 nan 0.000 0.470 146 F N 1.427 121.346 119.950 -0.053 0.000 2.269 146 F HA -0.039 4.488 4.527 0.000 0.000 0.301 146 F C 2.179 177.862 175.800 -0.195 0.000 1.082 146 F CA 0.678 58.592 58.000 -0.143 0.000 1.360 146 F CB -0.490 38.399 39.000 -0.185 0.000 1.041 146 F HN 0.031 nan 8.300 nan 0.000 0.512 147 E N 0.397 120.580 120.200 -0.028 0.000 2.358 147 E HA -0.082 4.269 4.350 0.001 0.000 0.195 147 E C 0.595 177.186 176.600 -0.016 0.000 1.010 147 E CA 0.330 56.676 56.400 -0.090 0.000 0.856 147 E CB 0.042 29.663 29.700 -0.131 0.000 0.795 147 E HN 0.347 nan 8.360 nan 0.000 0.504 148 K N 0.917 121.337 120.400 0.034 0.000 2.202 148 K HA 0.227 4.547 4.320 0.001 0.000 0.264 148 K C 0.327 176.941 176.600 0.023 0.000 1.010 148 K CA -0.075 56.236 56.287 0.040 0.000 0.940 148 K CB 1.104 33.645 32.500 0.068 0.000 0.983 148 K HN -0.157 nan 8.250 nan 0.000 0.475 149 R N 1.664 122.173 120.500 0.016 0.000 2.540 149 R HA 0.395 4.736 4.340 0.001 0.000 0.287 149 R C -0.150 176.158 176.300 0.014 0.000 0.980 149 R CA -0.768 55.333 56.100 0.002 0.000 0.966 149 R CB 0.961 31.258 30.300 -0.005 0.000 1.106 149 R HN 0.505 nan 8.270 nan 0.000 0.480 150 I N 3.838 124.411 120.570 0.005 0.000 2.474 150 I HA 0.214 4.384 4.170 0.001 0.000 0.287 150 I C -1.930 174.199 176.117 0.021 0.000 1.048 150 I CA -1.873 59.435 61.300 0.015 0.000 1.383 150 I CB 0.835 38.839 38.000 0.006 0.000 1.412 150 I HN 0.247 nan 8.210 nan 0.000 0.531 151 P HA 0.288 nan 4.420 nan 0.000 0.284 151 P C 0.316 177.634 177.300 0.030 0.000 1.292 151 P CA -0.667 62.450 63.100 0.029 0.000 0.800 151 P CB 0.882 32.604 31.700 0.038 0.000 1.188 152 R N 0.421 120.937 120.500 0.026 0.000 2.062 152 R HA -0.124 4.216 4.340 0.001 0.000 0.231 152 R C 1.877 178.206 176.300 0.049 0.000 1.136 152 R CA 1.563 57.684 56.100 0.035 0.000 0.948 152 R CB -0.455 29.851 30.300 0.009 0.000 0.845 152 R HN 0.372 nan 8.270 nan 0.000 0.430 153 E N 0.791 121.013 120.200 0.037 0.000 2.068 153 E HA -0.321 4.029 4.350 0.001 0.000 0.207 153 E C 1.805 178.423 176.600 0.031 0.000 1.032 153 E CA 1.835 58.258 56.400 0.037 0.000 0.839 153 E CB -0.447 29.274 29.700 0.035 0.000 0.758 153 E HN 0.568 nan 8.360 nan 0.000 0.457 154 E N 0.184 120.394 120.200 0.017 0.000 2.058 154 E HA -0.202 4.148 4.350 0.001 0.000 0.194 154 E C 2.109 178.703 176.600 -0.009 0.000 0.997 154 E CA 0.973 57.356 56.400 -0.029 0.000 0.801 154 E CB -0.014 29.656 29.700 -0.050 0.000 0.746 154 E HN 0.083 nan 8.360 nan 0.000 0.450 155 M N 0.716 120.334 119.600 0.030 0.000 2.195 155 M HA -0.177 4.303 4.480 0.001 0.000 0.260 155 M C 2.348 178.692 176.300 0.073 0.000 1.066 155 M CA 0.986 56.322 55.300 0.060 0.000 1.089 155 M CB -0.859 31.806 32.600 0.108 0.000 1.377 155 M HN 0.267 nan 8.290 nan 0.000 0.411 156 L N 0.555 121.834 121.223 0.094 0.000 1.988 156 L HA -0.202 4.138 4.340 0.001 0.000 0.207 156 L C 2.182 179.068 176.870 0.026 0.000 1.071 156 L CA 1.892 56.796 54.840 0.108 0.000 0.744 156 L CB -0.982 41.143 42.059 0.111 0.000 0.893 156 L HN 0.347 nan 8.230 nan 0.000 0.433 157 Q N -0.716 119.086 119.800 0.003 0.000 2.062 157 Q HA -0.292 4.048 4.340 0.001 0.000 0.209 157 Q C 2.144 178.111 176.000 -0.056 0.000 0.996 157 Q CA 2.598 58.385 55.803 -0.026 0.000 0.859 157 Q CB -0.489 28.227 28.738 -0.037 0.000 0.920 157 Q HN 0.577 nan 8.270 nan 0.000 0.415 158 M N 0.525 120.104 119.600 -0.034 0.000 2.108 158 M HA -0.256 4.225 4.480 0.001 0.000 0.261 158 M C 2.452 178.646 176.300 -0.176 0.000 1.066 158 M CA 1.609 56.886 55.300 -0.038 0.000 1.107 158 M CB -0.503 32.186 32.600 0.148 0.000 1.356 158 M HN 0.239 nan 8.290 nan 0.000 0.406 159 Q N 1.214 120.934 119.800 -0.133 0.000 2.014 159 Q HA -0.271 4.069 4.340 0.001 0.000 0.207 159 Q C 1.432 177.324 176.000 -0.180 0.000 0.993 159 Q CA 2.356 58.042 55.803 -0.195 0.000 0.850 159 Q CB -0.435 28.158 28.738 -0.243 0.000 0.916 159 Q HN 0.418 nan 8.270 nan 0.000 0.417 160 D N 0.390 120.719 120.400 -0.118 0.000 2.170 160 D HA -0.193 4.447 4.640 0.001 0.000 0.193 160 D C 2.006 178.225 176.300 -0.135 0.000 1.004 160 D CA 1.679 55.621 54.000 -0.095 0.000 0.860 160 D CB -0.363 40.404 40.800 -0.056 0.000 0.931 160 D HN 0.391 nan 8.370 nan 0.000 0.448 161 I N -0.163 120.289 120.570 -0.196 0.000 2.142 161 I HA -0.254 3.916 4.170 0.001 0.000 0.240 161 I C 2.402 178.348 176.117 -0.285 0.000 1.078 161 I CA 0.587 61.735 61.300 -0.252 0.000 1.343 161 I CB -0.259 37.502 38.000 -0.398 0.000 1.046 161 I HN -0.073 nan 8.210 nan 0.000 0.405 162 V N 1.075 120.776 119.914 -0.356 0.000 2.282 162 V HA -0.311 3.809 4.120 0.001 0.000 0.249 162 V C 2.389 178.368 176.094 -0.193 0.000 1.057 162 V CA 1.812 63.932 62.300 -0.300 0.000 1.032 162 V CB -0.836 30.828 31.823 -0.264 0.000 0.645 162 V HN 0.355 nan 8.190 nan 0.000 0.447 163 L N -0.197 120.931 121.223 -0.159 0.000 1.955 163 L HA -0.195 4.146 4.340 0.001 0.000 0.213 163 L C 2.647 179.468 176.870 -0.082 0.000 1.072 163 L CA 2.016 56.795 54.840 -0.101 0.000 0.755 163 L CB -1.051 40.964 42.059 -0.072 0.000 0.888 163 L HN 0.390 nan 8.230 nan 0.000 0.432 164 N N 0.206 118.854 118.700 -0.086 0.000 2.027 164 N HA -0.236 4.504 4.740 0.001 0.000 0.200 164 N C 1.660 177.133 175.510 -0.063 0.000 1.042 164 N CA 1.761 54.771 53.050 -0.066 0.000 0.871 164 N CB -0.301 38.142 38.487 -0.073 0.000 1.063 164 N HN 0.306 nan 8.380 nan 0.000 0.438 165 E N 0.526 120.670 120.200 -0.093 0.000 2.160 165 E HA -0.105 4.245 4.350 0.001 0.000 0.195 165 E C 2.189 178.756 176.600 -0.055 0.000 0.991 165 E CA 0.368 56.722 56.400 -0.077 0.000 0.810 165 E CB -0.463 29.174 29.700 -0.105 0.000 0.742 165 E HN 0.196 nan 8.360 nan 0.000 0.466 166 V N 1.611 121.482 119.914 -0.072 0.000 2.261 166 V HA -0.258 3.862 4.120 0.001 0.000 0.246 166 V C 2.558 178.691 176.094 0.065 0.000 1.047 166 V CA 1.879 64.158 62.300 -0.036 0.000 1.015 166 V CB -0.398 31.371 31.823 -0.091 0.000 0.642 166 V HN 0.215 nan 8.190 nan 0.000 0.446 167 K N -0.163 120.256 120.400 0.031 0.000 2.074 167 K HA -0.244 4.076 4.320 0.001 0.000 0.209 167 K C 2.221 178.835 176.600 0.022 0.000 1.048 167 K CA 1.687 57.995 56.287 0.035 0.000 0.926 167 K CB -0.132 32.375 32.500 0.011 0.000 0.713 167 K HN 0.454 nan 8.250 nan 0.000 0.444 168 K N 0.463 120.868 120.400 0.008 0.000 2.020 168 K HA -0.171 4.149 4.320 0.001 0.000 0.212 168 K C 2.121 178.723 176.600 0.003 0.000 1.050 168 K CA 1.376 57.663 56.287 0.000 0.000 0.929 168 K CB -0.259 32.236 32.500 -0.009 0.000 0.714 168 K HN 0.220 nan 8.250 nan 0.000 0.443 169 L N 0.155 121.392 121.223 0.023 0.000 2.291 169 L HA -0.029 4.312 4.340 0.001 0.000 0.214 169 L C 0.266 177.105 176.870 -0.051 0.000 1.120 169 L CA 0.707 55.554 54.840 0.013 0.000 0.799 169 L CB -0.053 42.034 42.059 0.048 0.000 0.925 169 L HN 0.305 nan 8.230 nan 0.000 0.446 170 D N -1.422 118.945 120.400 -0.054 0.000 2.085 170 D HA 0.068 4.709 4.640 0.001 0.000 0.147 170 D C -2.638 173.607 176.300 -0.092 0.000 1.121 170 D CA -0.720 53.167 54.000 -0.188 0.000 0.941 170 D CB 1.468 41.912 40.800 -0.594 0.000 2.846 170 D HN -0.257 nan 8.370 nan 0.000 0.517 171 P HA 0.269 nan 4.420 nan 0.000 0.228 171 P C 0.249 177.567 177.300 0.030 0.000 1.764 171 P CA 0.174 63.283 63.100 0.017 0.000 0.929 171 P CB 0.375 32.081 31.700 0.011 0.000 1.675 172 E N -1.476 118.738 120.200 0.024 0.000 2.630 172 E HA 0.136 4.486 4.350 0.001 0.000 0.218 172 E C -0.525 176.233 176.600 0.263 0.000 0.977 172 E CA -0.205 56.269 56.400 0.123 0.000 1.038 172 E CB 0.047 29.866 29.700 0.198 0.000 1.051 172 E HN -0.011 nan 8.360 nan 0.000 0.487 173 Y N 0.452 120.793 120.300 0.068 0.000 2.308 173 Y HA 0.401 4.951 4.550 0.001 0.000 0.329 173 Y C 0.226 176.139 175.900 0.023 0.000 1.111 173 Y CA -1.202 56.909 58.100 0.018 0.000 1.179 173 Y CB 0.811 39.214 38.460 -0.095 0.000 1.201 173 Y HN -0.046 nan 8.280 nan 0.000 0.483 174 I N 4.118 124.838 120.570 0.250 0.000 2.405 174 I HA 0.412 4.583 4.170 0.001 0.000 0.280 174 I C -0.516 175.665 176.117 0.107 0.000 1.027 174 I CA -0.641 60.734 61.300 0.125 0.000 1.161 174 I CB 0.650 38.667 38.000 0.029 0.000 1.300 174 I HN 0.592 nan 8.210 nan 0.000 0.463 175 A N 4.807 127.661 122.820 0.056 0.000 2.273 175 A HA 0.810 5.130 4.320 0.001 0.000 0.315 175 A C -0.316 177.288 177.584 0.034 0.000 1.256 175 A CA -0.319 51.723 52.037 0.007 0.000 0.851 175 A CB 0.823 19.779 19.000 -0.073 0.000 1.172 175 A HN 0.574 nan 8.150 nan 0.000 0.508 176 T N 1.604 116.195 114.554 0.062 0.000 2.971 176 T HA 0.341 4.692 4.350 0.001 0.000 0.304 176 T C -0.706 174.011 174.700 0.028 0.000 1.038 176 T CA -0.425 61.710 62.100 0.059 0.000 1.007 176 T CB 1.523 70.490 68.868 0.165 0.000 1.055 176 T HN 0.943 nan 8.240 nan 0.000 0.451 177 V N 3.949 123.783 119.914 -0.133 0.000 2.387 177 V HA 0.275 4.396 4.120 0.001 0.000 0.260 177 V C 0.652 176.688 176.094 -0.097 0.000 1.054 177 V CA 0.008 62.153 62.300 -0.257 0.000 0.967 177 V CB -0.822 30.595 31.823 -0.678 0.000 1.036 177 V HN 1.152 nan 8.190 nan 0.000 0.481 178 C N 5.436 124.744 119.300 0.014 0.000 1.426 178 C HA 0.718 5.178 4.460 0.001 0.000 0.244 178 C C 2.166 177.109 174.990 -0.078 0.000 3.046 178 C CA 0.715 59.736 59.018 0.005 0.000 1.838 178 C CB 0.171 27.901 27.740 -0.018 0.000 2.265 178 C HN 1.406 nan 8.230 nan 0.000 0.275 179 G N 0.896 109.538 108.800 -0.264 0.000 2.690 179 G HA2 -0.375 3.585 3.960 0.001 0.000 0.334 179 G HA3 -0.375 3.585 3.960 0.001 0.000 0.334 179 G C 1.300 176.127 174.900 -0.121 0.000 1.250 179 G CA 1.155 46.092 45.100 -0.272 0.000 0.994 179 G HN 0.867 nan 8.290 nan 0.000 0.549 180 S N 0.134 115.777 115.700 -0.095 0.000 2.382 180 S HA -0.050 4.420 4.470 0.001 0.000 0.228 180 S C 1.906 176.505 174.600 -0.001 0.000 1.027 180 S CA 2.033 60.202 58.200 -0.053 0.000 0.991 180 S CB -0.340 62.831 63.200 -0.049 0.000 0.823 180 S HN 0.608 nan 8.310 nan 0.000 0.469 181 F N 3.091 122.980 119.950 -0.101 0.000 2.069 181 F HA -0.159 4.368 4.527 0.000 0.000 0.298 181 F C 2.481 178.243 175.800 -0.064 0.000 1.113 181 F CA 1.473 59.432 58.000 -0.068 0.000 1.214 181 F CB -0.203 38.763 39.000 -0.056 0.000 0.978 181 F HN -0.033 nan 8.300 nan 0.000 0.474 182 R N 0.761 121.333 120.500 0.119 0.000 2.115 182 R HA -0.180 4.161 4.340 0.001 0.000 0.239 182 R C 2.147 178.380 176.300 -0.113 0.000 1.133 182 R CA 1.975 58.080 56.100 0.008 0.000 0.935 182 R CB -1.025 29.291 30.300 0.026 0.000 0.853 182 R HN 0.366 nan 8.270 nan 0.000 0.433 183 R N 0.106 120.534 120.500 -0.120 0.000 2.395 183 R HA -0.035 4.305 4.340 0.001 0.000 0.203 183 R C 0.968 177.180 176.300 -0.146 0.000 1.076 183 R CA 0.576 56.592 56.100 -0.140 0.000 1.059 183 R CB -0.441 29.780 30.300 -0.132 0.000 0.860 183 R HN 0.441 nan 8.270 nan 0.000 0.476 184 G N 1.247 109.931 108.800 -0.194 0.000 2.416 184 G HA2 -0.335 3.626 3.960 0.001 0.000 0.301 184 G HA3 -0.335 3.626 3.960 0.001 0.000 0.301 184 G C 0.085 174.895 174.900 -0.151 0.000 0.985 184 G CA 0.485 45.452 45.100 -0.222 0.000 0.934 184 G HN 0.515 nan 8.290 nan 0.000 0.513 185 A N -0.738 122.010 122.820 -0.120 0.000 2.309 185 A HA 0.729 5.049 4.320 0.001 0.000 0.298 185 A C 1.194 178.739 177.584 -0.065 0.000 1.165 185 A CA 0.786 52.773 52.037 -0.082 0.000 0.821 185 A CB 0.536 19.495 19.000 -0.069 0.000 1.102 185 A HN 0.530 nan 8.150 nan 0.000 0.500 186 E N 0.950 121.120 120.200 -0.050 0.000 2.395 186 E HA -0.228 4.122 4.350 0.001 0.000 0.214 186 E C 0.472 177.059 176.600 -0.021 0.000 1.076 186 E CA 2.134 58.514 56.400 -0.034 0.000 0.855 186 E CB -0.151 29.534 29.700 -0.025 0.000 0.745 186 E HN 0.868 nan 8.360 nan 0.000 0.485 187 S N -2.964 112.723 115.700 -0.021 0.000 2.552 187 S HA 0.575 5.045 4.470 0.001 0.000 0.272 187 S C -0.822 173.770 174.600 -0.014 0.000 1.150 187 S CA -0.636 57.558 58.200 -0.010 0.000 0.849 187 S CB 1.827 65.023 63.200 -0.007 0.000 1.113 187 S HN -0.010 nan 8.310 nan 0.000 0.458 188 S N -0.057 115.640 115.700 -0.005 0.000 2.548 188 S HA 0.757 5.227 4.470 0.001 0.000 0.286 188 S C 1.054 175.636 174.600 -0.031 0.000 1.098 188 S CA -0.111 58.079 58.200 -0.016 0.000 0.930 188 S CB 1.158 64.363 63.200 0.008 0.000 1.070 188 S HN 1.219 nan 8.310 nan 0.000 0.480 189 G N 2.448 111.215 108.800 -0.055 0.000 2.679 189 G HA2 0.079 4.040 3.960 0.001 0.000 0.214 189 G HA3 0.079 4.040 3.960 0.001 0.000 0.214 189 G C 0.162 175.006 174.900 -0.094 0.000 1.315 189 G CA 1.038 46.091 45.100 -0.078 0.000 0.836 189 G HN 0.846 nan 8.290 nan 0.000 0.580 190 D N -1.012 119.320 120.400 -0.113 0.000 2.340 190 D HA 0.390 5.031 4.640 0.001 0.000 0.243 190 D C -0.391 175.856 176.300 -0.088 0.000 0.988 190 D CA -0.953 52.975 54.000 -0.120 0.000 0.959 190 D CB 1.666 42.367 40.800 -0.163 0.000 1.226 190 D HN 0.201 nan 8.370 nan 0.000 0.509 191 M N 1.156 120.721 119.600 -0.059 0.000 2.162 191 M HA 0.194 4.674 4.480 0.001 0.000 0.356 191 M C -1.258 175.024 176.300 -0.030 0.000 1.303 191 M CA -0.026 55.255 55.300 -0.031 0.000 1.116 191 M CB 0.439 33.053 32.600 0.022 0.000 1.632 191 M HN 0.215 nan 8.290 nan 0.000 0.469 192 D N 5.264 125.623 120.400 -0.068 0.000 2.492 192 D HA 0.413 5.054 4.640 0.001 0.000 0.248 192 D C -1.279 175.106 176.300 0.142 0.000 1.101 192 D CA -0.285 53.683 54.000 -0.053 0.000 0.840 192 D CB 2.336 42.855 40.800 -0.468 0.000 1.209 192 D HN 0.341 nan 8.370 nan 0.000 0.524 193 V N 3.299 123.452 119.914 0.398 0.000 2.525 193 V HA 0.202 4.322 4.120 0.001 0.000 0.299 193 V C -0.397 175.852 176.094 0.258 0.000 1.034 193 V CA -0.785 61.694 62.300 0.297 0.000 0.863 193 V CB 2.640 34.524 31.823 0.102 0.000 0.999 193 V HN 0.427 nan 8.190 nan 0.000 0.423 194 L N 6.306 127.652 121.223 0.204 0.000 2.289 194 L HA 0.691 5.031 4.340 0.001 0.000 0.285 194 L C -0.991 175.909 176.870 0.049 0.000 1.049 194 L CA -0.215 54.632 54.840 0.012 0.000 0.804 194 L CB 1.378 43.466 42.059 0.049 0.000 1.195 194 L HN 0.676 nan 8.230 nan 0.000 0.428 195 L N 4.601 125.837 121.223 0.021 0.000 2.455 195 L HA 0.658 4.998 4.340 0.001 0.000 0.264 195 L C -0.903 176.024 176.870 0.095 0.000 0.968 195 L CA 0.163 55.018 54.840 0.024 0.000 0.827 195 L CB 2.316 44.312 42.059 -0.105 0.000 1.317 195 L HN 0.681 nan 8.230 nan 0.000 0.407 196 T N 2.865 117.523 114.554 0.173 0.000 2.916 196 T HA 0.449 4.800 4.350 0.001 0.000 0.305 196 T C -1.933 172.991 174.700 0.374 0.000 1.119 196 T CA -0.375 61.886 62.100 0.269 0.000 1.008 196 T CB 0.717 69.734 68.868 0.248 0.000 1.129 196 T HN 0.760 nan 8.240 nan 0.000 0.480 197 H N 4.593 123.831 119.070 0.280 0.000 2.744 197 H HA 0.317 4.873 4.556 0.000 0.000 0.339 197 H C -1.902 173.503 175.328 0.127 0.000 1.004 197 H CA -2.602 53.561 56.048 0.192 0.000 1.257 197 H CB 2.490 32.333 29.762 0.134 0.000 1.552 197 H HN 0.378 nan 8.280 nan 0.000 0.522 198 P HA -0.229 nan 4.420 nan 0.000 0.219 198 P C 0.405 177.625 177.300 -0.135 0.000 1.147 198 P CA 1.356 64.388 63.100 -0.113 0.000 0.821 198 P CB 0.271 31.872 31.700 -0.166 0.000 0.771 199 N N -1.503 117.057 118.700 -0.233 0.000 2.409 199 N HA -0.071 4.669 4.740 0.001 0.000 0.179 199 N C 0.244 175.797 175.510 0.072 0.000 1.032 199 N CA 0.356 53.325 53.050 -0.135 0.000 0.898 199 N CB -0.829 37.528 38.487 -0.216 0.000 0.971 199 N HN 0.103 nan 8.380 nan 0.000 0.441 200 F N 2.588 122.491 119.950 -0.078 0.000 2.462 200 F HA 0.306 4.834 4.527 0.001 0.000 0.354 200 F C 0.520 176.298 175.800 -0.037 0.000 1.192 200 F CA -1.194 56.785 58.000 -0.035 0.000 1.173 200 F CB -0.641 38.366 39.000 0.011 0.000 1.402 200 F HN -0.088 nan 8.300 nan 0.000 0.595 201 T N -0.258 114.264 114.554 -0.054 0.000 2.907 201 T HA 0.310 4.661 4.350 0.001 0.000 0.290 201 T C 1.129 175.714 174.700 -0.191 0.000 1.066 201 T CA -0.455 61.560 62.100 -0.142 0.000 1.012 201 T CB 1.524 70.352 68.868 -0.067 0.000 1.184 201 T HN 0.167 nan 8.240 nan 0.000 0.522 202 S N 0.139 115.732 115.700 -0.178 0.000 2.440 202 S HA -0.076 4.394 4.470 0.001 0.000 0.240 202 S C 0.592 175.131 174.600 -0.102 0.000 1.014 202 S CA 1.181 59.281 58.200 -0.167 0.000 0.980 202 S CB -0.474 62.649 63.200 -0.129 0.000 0.775 202 S HN 0.753 nan 8.310 nan 0.000 0.499 203 E N 0.765 120.925 120.200 -0.068 0.000 1.936 203 E HA 0.419 4.769 4.350 0.001 0.000 0.267 203 E C 0.332 176.931 176.600 -0.001 0.000 1.076 203 E CA -0.282 56.098 56.400 -0.033 0.000 0.870 203 E CB 0.778 30.461 29.700 -0.029 0.000 1.093 203 E HN 0.186 nan 8.360 nan 0.000 0.411 204 S N 1.174 116.888 115.700 0.022 0.000 6.768 204 S HA -0.062 4.408 4.470 0.001 0.000 0.077 204 S C -0.415 174.238 174.600 0.088 0.000 1.316 204 S CA 0.346 58.599 58.200 0.089 0.000 1.269 204 S CB -0.128 63.215 63.200 0.237 0.000 1.717 204 S HN 0.347 nan 8.310 nan 0.000 0.552 205 S N 1.860 117.640 115.700 0.133 0.000 3.682 205 S HA -0.143 4.327 4.470 0.001 0.000 0.354 205 S C -0.216 174.428 174.600 0.072 0.000 1.034 205 S CA 1.951 60.206 58.200 0.093 0.000 1.084 205 S CB -1.850 61.362 63.200 0.020 0.000 0.903 205 S HN 1.047 nan 8.310 nan 0.000 0.470 206 K N -1.153 119.293 120.400 0.078 0.000 1.649 206 K HA 0.483 4.804 4.320 0.001 0.000 0.278 206 K C 0.020 176.491 176.600 -0.214 0.000 0.742 206 K CA -0.439 55.823 56.287 -0.040 0.000 0.389 206 K CB -0.033 32.447 32.500 -0.032 0.000 2.624 206 K HN -0.097 nan 8.250 nan 0.000 0.916 207 Q N -0.267 119.396 119.800 -0.227 0.000 2.332 207 Q HA -0.151 4.189 4.340 0.001 0.000 0.222 207 Q C -1.680 174.069 176.000 -0.418 0.000 0.758 207 Q CA 0.873 56.475 55.803 -0.335 0.000 1.355 207 Q CB -1.849 26.659 28.738 -0.383 0.000 1.705 207 Q HN 0.447 nan 8.270 nan 0.000 0.638 208 P HA -0.256 nan 4.420 nan 0.000 0.218 208 P C 1.007 177.874 177.300 -0.721 0.000 1.150 208 P CA 1.208 64.031 63.100 -0.461 0.000 0.841 208 P CB -0.036 31.525 31.700 -0.232 0.000 0.784 209 K N -0.518 119.625 120.400 -0.428 0.000 2.228 209 K HA -0.155 4.165 4.320 0.001 0.000 0.205 209 K C 1.994 178.427 176.600 -0.278 0.000 1.045 209 K CA 1.121 57.227 56.287 -0.303 0.000 0.931 209 K CB -0.822 31.603 32.500 -0.125 0.000 0.727 209 K HN 0.281 nan 8.250 nan 0.000 0.458 210 L N 0.154 121.220 121.223 -0.262 0.000 1.994 210 L HA -0.232 4.108 4.340 0.001 0.000 0.208 210 L C 2.480 179.279 176.870 -0.118 0.000 1.071 210 L CA 0.723 55.506 54.840 -0.096 0.000 0.745 210 L CB -0.685 41.370 42.059 -0.007 0.000 0.892 210 L HN 0.122 nan 8.230 nan 0.000 0.431 211 L N -0.143 120.920 121.223 -0.267 0.000 1.990 211 L HA -0.274 4.066 4.340 0.001 0.000 0.213 211 L C 2.525 179.341 176.870 -0.089 0.000 1.072 211 L CA 1.994 56.719 54.840 -0.191 0.000 0.755 211 L CB -0.912 41.054 42.059 -0.155 0.000 0.889 211 L HN 0.270 nan 8.230 nan 0.000 0.432 212 H N -0.926 118.076 119.070 -0.113 0.000 2.319 212 H HA -0.185 4.372 4.556 0.000 0.000 0.297 212 H C 2.365 177.623 175.328 -0.115 0.000 1.097 212 H CA 1.343 57.322 56.048 -0.116 0.000 1.285 212 H CB -0.189 29.531 29.762 -0.070 0.000 1.368 212 H HN 0.346 nan 8.280 nan 0.000 0.495 213 R N 0.370 120.889 120.500 0.032 0.000 2.094 213 R HA -0.164 4.176 4.340 0.001 0.000 0.239 213 R C 2.577 178.851 176.300 -0.044 0.000 1.137 213 R CA 1.604 57.708 56.100 0.006 0.000 0.943 213 R CB -0.753 29.570 30.300 0.037 0.000 0.850 213 R HN 0.196 nan 8.270 nan 0.000 0.433 214 V N 1.270 121.117 119.914 -0.111 0.000 2.332 214 V HA -0.228 3.892 4.120 0.001 0.000 0.248 214 V C 2.434 178.421 176.094 -0.178 0.000 1.055 214 V CA 2.132 64.319 62.300 -0.188 0.000 1.038 214 V CB -0.234 31.395 31.823 -0.323 0.000 0.651 214 V HN 0.384 nan 8.190 nan 0.000 0.450 215 V N -1.474 118.308 119.914 -0.221 0.000 2.307 215 V HA -0.186 3.935 4.120 0.001 0.000 0.245 215 V C 2.388 178.404 176.094 -0.130 0.000 1.045 215 V CA 2.205 64.330 62.300 -0.292 0.000 1.024 215 V CB -0.992 30.512 31.823 -0.533 0.000 0.651 215 V HN 0.605 nan 8.190 nan 0.000 0.449 216 E N 0.366 120.519 120.200 -0.079 0.000 2.055 216 E HA -0.403 3.947 4.350 0.001 0.000 0.209 216 E C 2.234 178.825 176.600 -0.015 0.000 1.036 216 E CA 2.734 59.117 56.400 -0.029 0.000 0.849 216 E CB -0.433 29.263 29.700 -0.007 0.000 0.767 216 E HN 0.853 nan 8.360 nan 0.000 0.461 217 Q N 0.751 120.537 119.800 -0.023 0.000 2.030 217 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 217 Q C 2.400 178.406 176.000 0.009 0.000 0.986 217 Q CA 1.617 57.413 55.803 -0.011 0.000 0.843 217 Q CB -0.400 28.323 28.738 -0.025 0.000 0.904 217 Q HN 0.275 nan 8.270 nan 0.000 0.420 218 L N 0.123 121.349 121.223 0.005 0.000 2.129 218 L HA -0.258 4.082 4.340 0.001 0.000 0.212 218 L C 2.673 179.631 176.870 0.147 0.000 1.087 218 L CA 1.631 56.524 54.840 0.089 0.000 0.757 218 L CB -0.541 41.586 42.059 0.114 0.000 0.896 218 L HN 0.358 nan 8.230 nan 0.000 0.434 219 Q N 0.314 120.163 119.800 0.081 0.000 2.046 219 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 219 Q C 2.579 178.624 176.000 0.075 0.000 0.975 219 Q CA 1.873 57.726 55.803 0.082 0.000 0.836 219 Q CB -0.203 28.564 28.738 0.048 0.000 0.896 219 Q HN 0.569 nan 8.270 nan 0.000 0.428 220 K N 0.531 120.963 120.400 0.053 0.000 2.585 220 K HA -0.026 4.295 4.320 0.001 0.000 0.194 220 K C 1.351 177.984 176.600 0.055 0.000 1.037 220 K CA 1.362 57.676 56.287 0.045 0.000 0.964 220 K CB -0.514 32.003 32.500 0.028 0.000 0.787 220 K HN 0.298 nan 8.250 nan 0.000 0.488 221 V N -5.223 114.738 119.914 0.079 0.000 3.252 221 V HA 0.438 4.558 4.120 0.001 0.000 0.320 221 V C 0.428 176.591 176.094 0.114 0.000 1.459 221 V CA -0.303 62.047 62.300 0.084 0.000 1.095 221 V CB -0.054 31.812 31.823 0.072 0.000 0.997 221 V HN 0.402 nan 8.190 nan 0.000 0.469 222 R N -1.053 119.515 120.500 0.115 0.000 3.872 222 R HA -0.222 4.118 4.340 0.001 0.000 0.341 222 R C 0.402 176.781 176.300 0.132 0.000 1.172 222 R CA 1.086 57.252 56.100 0.109 0.000 0.901 222 R CB -2.953 27.401 30.300 0.090 0.000 1.422 222 R HN 0.675 nan 8.270 nan 0.000 0.523 223 F N -0.406 119.566 119.950 0.037 0.000 2.220 223 F HA 0.329 4.856 4.527 0.000 0.000 0.290 223 F C 1.065 176.898 175.800 0.055 0.000 1.080 223 F CA 0.597 58.615 58.000 0.030 0.000 1.318 223 F CB 0.346 39.350 39.000 0.008 0.000 1.063 223 F HN 0.018 nan 8.300 nan 0.000 0.498 224 I N 0.846 121.505 120.570 0.149 0.000 2.612 224 I HA 0.112 4.282 4.170 0.001 0.000 0.295 224 I C 1.207 177.355 176.117 0.053 0.000 1.011 224 I CA 0.558 61.905 61.300 0.079 0.000 1.326 224 I CB 1.634 39.772 38.000 0.229 0.000 1.427 224 I HN 0.297 nan 8.210 nan 0.000 0.537 225 T N 0.106 114.698 114.554 0.063 0.000 3.429 225 T HA 0.206 4.556 4.350 0.001 0.000 0.212 225 T C -0.105 174.681 174.700 0.143 0.000 0.980 225 T CA -0.303 61.857 62.100 0.101 0.000 1.201 225 T CB -0.020 68.913 68.868 0.108 0.000 1.289 225 T HN 0.433 nan 8.240 nan 0.000 0.346 226 D N 1.960 122.458 120.400 0.163 0.000 2.228 226 D HA 0.582 5.222 4.640 0.001 0.000 0.247 226 D C -1.051 175.365 176.300 0.194 0.000 0.995 226 D CA -0.333 53.784 54.000 0.195 0.000 0.903 226 D CB 1.526 42.466 40.800 0.233 0.000 1.205 226 D HN 0.322 nan 8.370 nan 0.000 0.459 227 T N 1.388 116.074 114.554 0.219 0.000 2.772 227 T HA 0.281 4.631 4.350 0.001 0.000 0.288 227 T C 1.273 176.044 174.700 0.118 0.000 0.994 227 T CA -0.561 61.661 62.100 0.203 0.000 0.951 227 T CB 0.702 69.723 68.868 0.254 0.000 0.933 227 T HN 0.199 nan 8.240 nan 0.000 0.447 228 L N 1.929 123.108 121.223 -0.074 0.000 2.022 228 L HA 0.148 4.488 4.340 0.001 0.000 0.204 228 L C 1.454 178.186 176.870 -0.231 0.000 1.076 228 L CA 0.569 55.274 54.840 -0.225 0.000 0.749 228 L CB -0.184 41.673 42.059 -0.336 0.000 0.903 228 L HN 0.651 nan 8.230 nan 0.000 0.439 229 S N -0.396 115.172 115.700 -0.220 0.000 2.575 229 S HA 0.423 4.894 4.470 0.001 0.000 0.278 229 S C -0.845 173.790 174.600 0.059 0.000 1.139 229 S CA -0.790 57.351 58.200 -0.099 0.000 0.954 229 S CB 2.024 65.148 63.200 -0.126 0.000 1.054 229 S HN 0.182 nan 8.310 nan 0.000 0.483 230 K N 3.141 123.611 120.400 0.116 0.000 2.616 230 K HA 0.581 4.901 4.320 0.001 0.000 0.241 230 K C -0.106 176.543 176.600 0.082 0.000 0.961 230 K CA -0.452 55.934 56.287 0.165 0.000 0.942 230 K CB 0.845 33.405 32.500 0.099 0.000 1.153 230 K HN 0.888 nan 8.250 nan 0.000 0.452 231 G N 1.806 110.682 108.800 0.128 0.000 3.211 231 G HA2 0.179 4.139 3.960 0.001 0.000 0.262 231 G HA3 0.179 4.139 3.960 0.001 0.000 0.262 231 G C -0.113 174.904 174.900 0.194 0.000 1.352 231 G CA -0.474 44.697 45.100 0.118 0.000 1.004 231 G HN 0.618 nan 8.290 nan 0.000 0.559 232 E N -1.026 119.265 120.200 0.152 0.000 2.418 232 E HA 0.008 4.358 4.350 0.001 0.000 0.197 232 E C 1.384 178.041 176.600 0.094 0.000 1.026 232 E CA 1.435 57.913 56.400 0.130 0.000 0.862 232 E CB 0.222 29.967 29.700 0.074 0.000 0.799 232 E HN 0.451 nan 8.360 nan 0.000 0.518 233 T N -1.083 113.548 114.554 0.128 0.000 3.336 233 T HA 0.045 4.395 4.350 0.001 0.000 0.273 233 T C 0.458 175.237 174.700 0.133 0.000 0.932 233 T CA -0.410 61.768 62.100 0.131 0.000 0.995 233 T CB 0.572 69.534 68.868 0.155 0.000 1.213 233 T HN -0.116 nan 8.240 nan 0.000 0.502 234 K N 1.024 121.506 120.400 0.136 0.000 2.172 234 K HA 0.545 4.865 4.320 0.001 0.000 0.276 234 K C -1.675 175.061 176.600 0.227 0.000 1.013 234 K CA -0.710 55.663 56.287 0.143 0.000 0.913 234 K CB 0.729 33.287 32.500 0.097 0.000 1.055 234 K HN 0.100 nan 8.250 nan 0.000 0.461 235 F N 4.901 124.880 119.950 0.049 0.000 2.547 235 F HA 0.479 5.006 4.527 0.001 0.000 0.316 235 F C -1.527 174.301 175.800 0.046 0.000 1.121 235 F CA -0.841 57.187 58.000 0.047 0.000 0.911 235 F CB 1.491 40.523 39.000 0.053 0.000 1.179 235 F HN 0.455 nan 8.300 nan 0.000 0.443 236 M N 5.616 124.625 119.600 -0.985 0.000 2.263 236 M HA 0.742 5.222 4.480 0.001 0.000 0.295 236 M C -0.227 175.297 176.300 -1.293 0.000 1.028 236 M CA -0.422 54.341 55.300 -0.894 0.000 0.921 236 M CB 2.132 34.491 32.600 -0.401 0.000 1.601 236 M HN 0.802 nan 8.290 nan 0.000 0.440 237 G N 1.200 109.390 108.800 -1.017 0.000 2.650 237 G HA2 0.779 4.739 3.960 0.001 0.000 0.310 237 G HA3 0.779 4.739 3.960 0.001 0.000 0.310 237 G C -1.977 172.829 174.900 -0.157 0.000 1.270 237 G CA -0.656 44.134 45.100 -0.516 0.000 0.810 237 G HN 0.539 nan 8.290 nan 0.000 0.493 238 V N 0.214 120.139 119.914 0.017 0.000 2.577 238 V HA 0.516 4.636 4.120 0.001 0.000 0.303 238 V C 0.617 176.675 176.094 -0.061 0.000 1.042 238 V CA -0.822 61.478 62.300 0.001 0.000 0.872 238 V CB 0.353 32.186 31.823 0.017 0.000 0.998 238 V HN 1.318 nan 8.190 nan 0.000 0.423 239 C N 2.763 121.940 119.300 -0.206 0.000 2.566 239 C HA 0.957 5.417 4.460 0.001 0.000 0.401 239 C C -0.325 174.303 174.990 -0.603 0.000 2.232 239 C CA -0.438 58.197 59.018 -0.639 0.000 1.808 239 C CB 1.583 28.826 27.740 -0.829 0.000 2.068 239 C HN 1.030 nan 8.230 nan 0.000 0.441 240 Q N -0.550 118.653 119.800 -0.994 0.000 2.844 240 Q HA 0.355 4.695 4.340 0.001 0.000 0.230 240 Q C -2.258 173.517 176.000 -0.375 0.000 1.005 240 Q CA -0.488 55.008 55.803 -0.512 0.000 1.020 240 Q CB 1.199 29.770 28.738 -0.279 0.000 1.920 240 Q HN 0.916 nan 8.270 nan 0.000 0.488 241 L N 5.112 126.210 121.223 -0.208 0.000 2.260 241 L HA 0.626 4.966 4.340 0.001 0.000 0.289 241 L C -2.535 174.382 176.870 0.079 0.000 1.057 241 L CA -1.111 53.676 54.840 -0.088 0.000 0.811 241 L CB 0.838 42.655 42.059 -0.404 0.000 1.184 241 L HN 0.382 nan 8.230 nan 0.000 0.429 242 P HA 0.640 nan 4.420 nan 0.000 0.276 242 P C -0.732 176.680 177.300 0.186 0.000 1.261 242 P CA -0.180 63.007 63.100 0.146 0.000 0.800 242 P CB 1.335 33.100 31.700 0.108 0.000 1.066 243 S N -0.551 115.238 115.700 0.149 0.000 3.725 243 S HA 0.624 5.094 4.470 0.001 0.000 0.307 243 S C 0.614 175.257 174.600 0.073 0.000 1.149 243 S CA 0.227 58.507 58.200 0.134 0.000 1.207 243 S CB -0.562 62.766 63.200 0.213 0.000 1.611 243 S HN 0.227 nan 8.310 nan 0.000 0.592 244 E N -0.906 119.324 120.200 0.050 0.000 2.601 244 E HA 0.606 4.956 4.350 0.001 0.000 0.219 244 E C 0.159 176.762 176.600 0.004 0.000 0.964 244 E CA 1.061 57.478 56.400 0.028 0.000 1.050 244 E CB -0.798 28.920 29.700 0.030 0.000 1.068 244 E HN 1.682 nan 8.360 nan 0.000 0.496 250 Y N -0.387 119.833 120.300 -0.134 0.000 2.528 250 Y HA 0.577 5.127 4.550 0.000 0.000 0.335 250 Y C -2.108 173.614 175.900 -0.297 0.000 1.093 250 Y CA -2.282 55.719 58.100 -0.164 0.000 1.134 250 Y CB 1.632 40.008 38.460 -0.141 0.000 1.253 250 Y HN 0.375 nan 8.280 nan 0.000 0.478 251 P HA 0.045 nan 4.420 nan 0.000 0.269 251 P C -1.305 175.912 177.300 -0.137 0.000 1.215 251 P CA 0.056 63.151 63.100 -0.009 0.000 0.780 251 P CB 0.336 32.093 31.700 0.094 0.000 0.898 252 H N 1.673 120.697 119.070 -0.077 0.000 2.782 252 H HA 0.269 4.825 4.556 0.001 0.000 0.285 252 H C 0.653 175.970 175.328 -0.019 0.000 1.093 252 H CA -0.149 55.756 56.048 -0.239 0.000 1.410 252 H CB 0.058 29.317 29.762 -0.838 0.000 1.439 252 H HN 0.082 nan 8.280 nan 0.000 0.469 253 R N 2.794 123.300 120.500 0.011 0.000 2.500 253 R HA 0.366 4.707 4.340 0.001 0.000 0.277 253 R C 0.534 176.804 176.300 -0.050 0.000 1.026 253 R CA -0.796 55.311 56.100 0.013 0.000 1.058 253 R CB 1.183 31.457 30.300 -0.043 0.000 1.078 253 R HN 0.781 nan 8.270 nan 0.000 0.509 254 R N 0.858 121.235 120.500 -0.205 0.000 2.580 254 R HA 0.682 5.022 4.340 0.001 0.000 0.267 254 R C -0.039 176.177 176.300 -0.139 0.000 1.125 254 R CA -0.674 55.275 56.100 -0.252 0.000 1.188 254 R CB 0.707 30.720 30.300 -0.478 0.000 1.155 254 R HN 0.622 nan 8.270 nan 0.000 0.586 255 I N 0.236 120.734 120.570 -0.119 0.000 2.731 255 I HA 0.188 4.358 4.170 0.001 0.000 0.289 255 I C -1.967 174.122 176.117 -0.048 0.000 1.399 255 I CA -0.668 60.626 61.300 -0.011 0.000 1.048 255 I CB 2.350 40.437 38.000 0.146 0.000 1.345 255 I HN 0.755 nan 8.210 nan 0.000 0.425 256 D N 8.243 128.669 120.400 0.044 0.000 2.248 256 D HA 0.576 5.216 4.640 0.001 0.000 0.246 256 D C -0.722 175.759 176.300 0.301 0.000 1.027 256 D CA -0.275 53.780 54.000 0.092 0.000 0.853 256 D CB 2.745 43.623 40.800 0.129 0.000 1.243 256 D HN 0.204 nan 8.370 nan 0.000 0.462 257 I N 0.786 121.582 120.570 0.375 0.000 2.582 257 I HA 0.451 4.621 4.170 0.001 0.000 0.292 257 I C -0.227 175.996 176.117 0.176 0.000 1.066 257 I CA -0.712 60.786 61.300 0.330 0.000 1.053 257 I CB 1.961 40.156 38.000 0.326 0.000 1.241 257 I HN 0.269 nan 8.210 nan 0.000 0.421 258 R N 4.145 124.646 120.500 0.002 0.000 2.564 258 R HA 0.647 4.987 4.340 0.001 0.000 0.284 258 R C -1.979 174.270 176.300 -0.085 0.000 1.031 258 R CA -0.568 55.455 56.100 -0.128 0.000 0.904 258 R CB 1.835 31.856 30.300 -0.465 0.000 1.199 258 R HN 0.577 nan 8.270 nan 0.000 0.443 259 L N 5.845 127.079 121.223 0.019 0.000 2.276 259 L HA 0.584 4.924 4.340 0.001 0.000 0.286 259 L C -1.385 175.619 176.870 0.223 0.000 1.024 259 L CA -0.327 54.594 54.840 0.136 0.000 0.826 259 L CB 0.975 43.124 42.059 0.151 0.000 1.211 259 L HN 0.557 nan 8.230 nan 0.000 0.422 260 I N 6.857 127.525 120.570 0.162 0.000 2.474 260 I HA 0.448 4.619 4.170 0.001 0.000 0.294 260 I C -2.240 173.837 176.117 -0.067 0.000 1.005 260 I CA -2.646 58.690 61.300 0.059 0.000 1.113 260 I CB 1.866 39.877 38.000 0.019 0.000 1.289 260 I HN 0.437 nan 8.210 nan 0.000 0.436 261 P HA 0.098 nan 4.420 nan 0.000 0.264 261 P C 0.815 178.010 177.300 -0.175 0.000 1.236 261 P CA -0.056 62.713 63.100 -0.552 0.000 0.811 261 P CB 0.396 31.653 31.700 -0.739 0.000 0.840 262 K N 4.069 124.437 120.400 -0.053 0.000 2.207 262 K HA -0.280 4.041 4.320 0.001 0.000 0.208 262 K C 1.294 177.881 176.600 -0.022 0.000 1.046 262 K CA 2.163 58.455 56.287 0.008 0.000 0.929 262 K CB -0.133 32.356 32.500 -0.020 0.000 0.720 262 K HN 0.501 nan 8.250 nan 0.000 0.463 263 D N 0.320 120.685 120.400 -0.057 0.000 2.149 263 D HA -0.208 4.433 4.640 0.001 0.000 0.198 263 D C 0.597 176.902 176.300 0.009 0.000 0.990 263 D CA 1.332 55.314 54.000 -0.029 0.000 0.839 263 D CB -0.363 40.408 40.800 -0.048 0.000 0.948 263 D HN 0.358 nan 8.370 nan 0.000 0.460 264 Q N -0.713 119.079 119.800 -0.013 0.000 2.286 264 Q HA 0.176 4.516 4.340 0.001 0.000 0.281 264 Q C 0.717 176.738 176.000 0.036 0.000 0.897 264 Q CA -0.459 55.360 55.803 0.026 0.000 1.023 264 Q CB -0.483 28.263 28.738 0.013 0.000 1.151 264 Q HN 0.311 nan 8.270 nan 0.000 0.445 265 Y N 0.263 120.466 120.300 -0.162 0.000 2.193 265 Y HA -0.356 4.194 4.550 0.001 0.000 0.285 265 Y C 0.781 176.529 175.900 -0.254 0.000 1.166 265 Y CA 1.739 59.684 58.100 -0.259 0.000 1.181 265 Y CB 0.054 38.245 38.460 -0.448 0.000 0.976 265 Y HN 0.242 nan 8.280 nan 0.000 0.520 266 Y N -1.156 119.221 120.300 0.129 0.000 2.049 266 Y HA -0.330 4.221 4.550 0.000 0.000 0.277 266 Y C 2.979 178.862 175.900 -0.029 0.000 1.143 266 Y CA 1.667 59.794 58.100 0.044 0.000 1.115 266 Y CB -1.479 37.041 38.460 0.100 0.000 0.975 266 Y HN 0.155 nan 8.280 nan 0.000 0.487 267 C N 0.047 119.408 119.300 0.102 0.000 2.385 267 C HA -0.233 4.228 4.460 0.001 0.000 0.275 267 C C 3.027 178.019 174.990 0.003 0.000 1.207 267 C CA 1.282 60.310 59.018 0.017 0.000 1.760 267 C CB -1.673 26.052 27.740 -0.026 0.000 2.051 267 C HN 0.818 nan 8.230 nan 0.000 0.467 268 G N 0.165 108.941 108.800 -0.040 0.000 2.587 268 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 268 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 268 G C 1.684 176.630 174.900 0.077 0.000 1.240 268 G CA 1.398 46.472 45.100 -0.043 0.000 0.794 268 G HN 0.367 nan 8.290 nan 0.000 0.580 269 V N 1.104 120.960 119.914 -0.097 0.000 2.278 269 V HA -0.239 3.881 4.120 0.001 0.000 0.251 269 V C 2.792 178.952 176.094 0.109 0.000 1.062 269 V CA 2.060 64.331 62.300 -0.049 0.000 1.038 269 V CB -0.643 31.025 31.823 -0.258 0.000 0.646 269 V HN 0.409 nan 8.190 nan 0.000 0.447 270 L N -0.178 121.117 121.223 0.120 0.000 2.013 270 L HA -0.239 4.101 4.340 0.001 0.000 0.212 270 L C 2.318 179.319 176.870 0.218 0.000 1.073 270 L CA 2.703 57.641 54.840 0.163 0.000 0.753 270 L CB -0.998 41.120 42.059 0.098 0.000 0.890 270 L HN 0.539 nan 8.230 nan 0.000 0.432 271 Y N -0.839 119.511 120.300 0.083 0.000 2.049 271 Y HA -0.311 4.239 4.550 0.000 0.000 0.277 271 Y C 2.293 178.311 175.900 0.198 0.000 1.143 271 Y CA 2.068 60.233 58.100 0.109 0.000 1.115 271 Y CB -1.018 37.464 38.460 0.036 0.000 0.975 271 Y HN 0.190 nan 8.280 nan 0.000 0.487 272 F N 1.487 121.279 119.950 -0.264 0.000 2.192 272 F HA -0.207 4.320 4.527 0.000 0.000 0.301 272 F C 2.153 177.813 175.800 -0.233 0.000 1.079 272 F CA 1.774 59.553 58.000 -0.367 0.000 1.303 272 F CB -0.967 38.024 39.000 -0.016 0.000 1.024 272 F HN 0.189 nan 8.300 nan 0.000 0.494 273 T N -0.732 113.809 114.554 -0.022 0.000 2.688 273 T HA 0.149 4.500 4.350 0.001 0.000 0.237 273 T C 1.753 176.377 174.700 -0.128 0.000 1.120 273 T CA 0.993 63.052 62.100 -0.068 0.000 1.469 273 T CB -1.265 67.605 68.868 0.002 0.000 1.032 273 T HN 0.416 nan 8.240 nan 0.000 0.405 274 G N 1.227 110.005 108.800 -0.038 0.000 2.668 274 G HA2 -0.249 3.711 3.960 0.001 0.000 0.429 274 G HA3 -0.249 3.711 3.960 0.001 0.000 0.429 274 G C 0.309 175.173 174.900 -0.059 0.000 1.182 274 G CA 1.396 46.542 45.100 0.077 0.000 0.911 274 G HN 1.714 nan 8.290 nan 0.000 0.631 275 S N -0.881 114.885 115.700 0.109 0.000 2.697 275 S HA 0.311 4.781 4.470 0.001 0.000 0.313 275 S C 0.583 175.242 174.600 0.098 0.000 0.954 275 S CA 0.716 58.946 58.200 0.050 0.000 0.831 275 S CB 0.447 63.699 63.200 0.087 0.000 1.030 275 S HN 1.223 nan 8.310 nan 0.000 0.466 276 D N 3.738 124.151 120.400 0.021 0.000 2.263 276 D HA -0.230 4.410 4.640 0.001 0.000 0.193 276 D C 1.724 178.063 176.300 0.065 0.000 1.013 276 D CA 1.727 55.744 54.000 0.028 0.000 0.892 276 D CB -0.324 40.482 40.800 0.011 0.000 0.909 276 D HN 0.518 nan 8.370 nan 0.000 0.449 277 I N 0.213 120.838 120.570 0.091 0.000 2.270 277 I HA -0.101 4.069 4.170 0.001 0.000 0.239 277 I C 2.443 178.648 176.117 0.147 0.000 1.080 277 I CA 0.141 61.504 61.300 0.106 0.000 1.383 277 I CB -1.315 36.744 38.000 0.098 0.000 1.097 277 I HN -0.074 nan 8.210 nan 0.000 0.420 278 F N 3.171 123.155 119.950 0.057 0.000 2.037 278 F HA -0.384 4.143 4.527 0.001 0.000 0.296 278 F C 2.181 178.034 175.800 0.089 0.000 1.132 278 F CA 2.510 60.568 58.000 0.097 0.000 1.211 278 F CB -0.957 38.088 39.000 0.075 0.000 0.951 278 F HN 0.171 nan 8.300 nan 0.000 0.503 279 N N 0.379 119.044 118.700 -0.058 0.000 2.137 279 N HA -0.202 4.538 4.740 0.001 0.000 0.190 279 N C 1.979 177.407 175.510 -0.136 0.000 1.017 279 N CA 2.726 55.664 53.050 -0.187 0.000 0.859 279 N CB -0.721 37.787 38.487 0.034 0.000 1.002 279 N HN 0.563 nan 8.380 nan 0.000 0.428 280 K N 0.982 121.361 120.400 -0.034 0.000 2.025 280 K HA -0.040 4.280 4.320 0.001 0.000 0.207 280 K C 1.854 178.451 176.600 -0.005 0.000 1.049 280 K CA 1.704 57.988 56.287 -0.005 0.000 0.933 280 K CB -1.413 31.104 32.500 0.029 0.000 0.714 280 K HN 0.419 nan 8.250 nan 0.000 0.438 281 N N -0.307 118.404 118.700 0.018 0.000 2.025 281 N HA -0.160 4.580 4.740 0.001 0.000 0.194 281 N C 2.085 177.638 175.510 0.071 0.000 1.044 281 N CA 1.778 54.883 53.050 0.091 0.000 0.851 281 N CB -0.186 38.401 38.487 0.167 0.000 1.036 281 N HN 0.448 nan 8.380 nan 0.000 0.422 282 M N 1.289 120.810 119.600 -0.132 0.000 2.073 282 M HA -0.214 4.266 4.480 0.001 0.000 0.258 282 M C 1.967 178.141 176.300 -0.212 0.000 1.070 282 M CA 1.705 56.764 55.300 -0.401 0.000 1.103 282 M CB -0.059 32.074 32.600 -0.779 0.000 1.321 282 M HN 0.093 nan 8.290 nan 0.000 0.405 283 R N -0.101 120.295 120.500 -0.173 0.000 2.159 283 R HA -0.129 4.212 4.340 0.001 0.000 0.237 283 R C 2.204 178.484 176.300 -0.033 0.000 1.131 283 R CA 1.266 57.306 56.100 -0.100 0.000 0.982 283 R CB -0.556 29.699 30.300 -0.075 0.000 0.868 283 R HN 0.544 nan 8.270 nan 0.000 0.453 284 A N 0.512 123.340 122.820 0.014 0.000 1.855 284 A HA -0.229 4.091 4.320 0.001 0.000 0.215 284 A C 1.947 179.584 177.584 0.087 0.000 1.191 284 A CA 1.744 53.814 52.037 0.055 0.000 0.613 284 A CB -0.739 18.310 19.000 0.081 0.000 0.829 284 A HN 0.442 nan 8.150 nan 0.000 0.442 285 H N 0.267 119.371 119.070 0.057 0.000 2.319 285 H HA -0.052 4.504 4.556 0.001 0.000 0.299 285 H C 2.125 177.488 175.328 0.059 0.000 1.092 285 H CA 2.280 58.400 56.048 0.120 0.000 1.302 285 H CB -0.425 29.494 29.762 0.260 0.000 1.373 285 H HN 0.380 nan 8.280 nan 0.000 0.497 286 A N 0.591 123.333 122.820 -0.130 0.000 1.869 286 A HA -0.222 4.098 4.320 0.001 0.000 0.218 286 A C 2.445 179.966 177.584 -0.104 0.000 1.203 286 A CA 2.120 54.086 52.037 -0.118 0.000 0.638 286 A CB -1.189 17.794 19.000 -0.028 0.000 0.831 286 A HN 0.444 nan 8.150 nan 0.000 0.450 287 L N -0.457 120.720 121.223 -0.077 0.000 2.081 287 L HA -0.233 4.107 4.340 0.001 0.000 0.212 287 L C 2.449 179.243 176.870 -0.127 0.000 1.080 287 L CA 2.272 57.062 54.840 -0.084 0.000 0.754 287 L CB -0.688 41.341 42.059 -0.051 0.000 0.893 287 L HN 0.610 nan 8.230 nan 0.000 0.433 288 E N -0.299 119.825 120.200 -0.126 0.000 2.118 288 E HA -0.232 4.118 4.350 0.001 0.000 0.195 288 E C 1.446 177.943 176.600 -0.172 0.000 0.992 288 E CA 1.002 57.330 56.400 -0.119 0.000 0.804 288 E CB 0.175 29.819 29.700 -0.093 0.000 0.741 288 E HN 0.222 nan 8.360 nan 0.000 0.458 289 K N -0.564 119.692 120.400 -0.240 0.000 2.525 289 K HA 0.052 4.372 4.320 0.001 0.000 0.192 289 K C 0.880 177.145 176.600 -0.560 0.000 1.029 289 K CA 0.749 56.875 56.287 -0.267 0.000 1.029 289 K CB 0.067 32.489 32.500 -0.129 0.000 0.814 289 K HN 0.304 nan 8.250 nan 0.000 0.503 290 G N 1.395 109.936 108.800 -0.431 0.000 2.221 290 G HA2 -0.271 3.689 3.960 0.001 0.000 0.265 290 G HA3 -0.271 3.689 3.960 0.001 0.000 0.265 290 G C -0.249 174.240 174.900 -0.685 0.000 1.041 290 G CA 0.204 45.007 45.100 -0.496 0.000 0.807 290 G HN 0.195 nan 8.290 nan 0.000 0.502 291 F N -1.059 118.847 119.950 -0.072 0.000 2.679 291 F HA 0.841 5.369 4.527 0.001 0.000 0.341 291 F C 0.531 176.276 175.800 -0.092 0.000 1.095 291 F CA -1.079 56.871 58.000 -0.083 0.000 1.004 291 F CB 1.991 40.936 39.000 -0.093 0.000 1.388 291 F HN -0.054 nan 8.300 nan 0.000 0.505 292 T N 2.377 117.024 114.554 0.155 0.000 3.355 292 T HA 0.532 4.882 4.350 0.001 0.000 0.324 292 T C -0.706 173.976 174.700 -0.030 0.000 0.932 292 T CA -0.389 61.728 62.100 0.028 0.000 1.032 292 T CB 0.406 69.282 68.868 0.014 0.000 1.027 292 T HN 0.321 nan 8.240 nan 0.000 0.456 293 I N 3.444 123.977 120.570 -0.062 0.000 2.664 293 I HA 0.704 4.874 4.170 0.001 0.000 0.308 293 I C 0.395 176.452 176.117 -0.099 0.000 0.984 293 I CA -0.852 60.388 61.300 -0.101 0.000 1.213 293 I CB 1.365 39.285 38.000 -0.134 0.000 1.379 293 I HN 0.690 nan 8.210 nan 0.000 0.501 294 N N 1.199 119.826 118.700 -0.122 0.000 3.277 294 N HA 0.104 4.844 4.740 0.001 0.000 0.278 294 N C 0.208 175.565 175.510 -0.255 0.000 1.544 294 N CA -0.716 52.225 53.050 -0.181 0.000 0.869 294 N CB 0.521 38.895 38.487 -0.189 0.000 1.584 294 N HN 0.599 nan 8.380 nan 0.000 0.564 295 E N -0.671 119.226 120.200 -0.506 0.000 2.150 295 E HA -0.168 4.182 4.350 0.001 0.000 0.193 295 E C 0.375 176.751 176.600 -0.374 0.000 0.985 295 E CA 1.495 57.529 56.400 -0.610 0.000 0.814 295 E CB -0.415 28.641 29.700 -1.073 0.000 0.752 295 E HN 0.678 nan 8.360 nan 0.000 0.466 296 Y N 2.017 122.215 120.300 -0.171 0.000 2.301 296 Y HA 0.164 4.714 4.550 0.000 0.000 0.295 296 Y C 1.335 177.165 175.900 -0.116 0.000 1.126 296 Y CA 0.807 58.822 58.100 -0.142 0.000 1.154 296 Y CB -0.196 38.181 38.460 -0.137 0.000 1.075 296 Y HN 0.067 nan 8.280 nan 0.000 0.534 297 T N -1.625 112.947 114.554 0.029 0.000 2.932 297 T HA 0.491 4.842 4.350 0.001 0.000 0.318 297 T C -1.125 173.527 174.700 -0.081 0.000 1.265 297 T CA -0.709 61.371 62.100 -0.033 0.000 1.036 297 T CB 1.816 70.668 68.868 -0.027 0.000 1.209 297 T HN 0.137 nan 8.240 nan 0.000 0.484 298 I N 2.580 123.069 120.570 -0.136 0.000 2.354 298 I HA 0.765 4.935 4.170 0.001 0.000 0.292 298 I C -0.422 175.581 176.117 -0.189 0.000 0.989 298 I CA -0.772 60.418 61.300 -0.184 0.000 1.188 298 I CB 0.646 38.465 38.000 -0.302 0.000 1.342 298 I HN 0.921 nan 8.210 nan 0.000 0.457 299 R N 6.095 126.538 120.500 -0.095 0.000 2.710 299 R HA 0.626 4.966 4.340 0.001 0.000 0.270 299 R C -3.208 173.157 176.300 0.107 0.000 1.021 299 R CA -1.899 54.173 56.100 -0.048 0.000 0.889 299 R CB 1.267 31.547 30.300 -0.034 0.000 1.243 299 R HN 0.237 nan 8.270 nan 0.000 0.464 300 P HA 0.099 nan 4.420 nan 0.000 0.275 300 P C -0.806 176.553 177.300 0.098 0.000 1.228 300 P CA -0.584 62.688 63.100 0.287 0.000 0.786 300 P CB 0.698 32.538 31.700 0.232 0.000 0.927 301 L N 3.106 124.350 121.223 0.035 0.000 2.265 301 L HA 0.536 4.877 4.340 0.001 0.000 0.288 301 L C 0.690 177.534 176.870 -0.044 0.000 1.058 301 L CA -0.019 54.806 54.840 -0.025 0.000 0.809 301 L CB 0.225 42.239 42.059 -0.076 0.000 1.179 301 L HN 0.499 nan 8.230 nan 0.000 0.429 302 G N 3.039 111.825 108.800 -0.024 0.000 2.476 302 G HA2 0.321 4.281 3.960 0.001 0.000 0.286 302 G HA3 0.321 4.281 3.960 0.001 0.000 0.286 302 G C 0.806 175.684 174.900 -0.038 0.000 1.177 302 G CA -0.196 44.890 45.100 -0.024 0.000 0.870 302 G HN 0.571 nan 8.290 nan 0.000 0.528 303 V N 1.145 121.036 119.914 -0.039 0.000 2.660 303 V HA -0.151 3.970 4.120 0.001 0.000 0.257 303 V C 2.667 178.744 176.094 -0.030 0.000 1.088 303 V CA 2.681 64.957 62.300 -0.040 0.000 1.106 303 V CB -0.323 31.479 31.823 -0.035 0.000 0.686 303 V HN 0.822 nan 8.190 nan 0.000 0.481 304 T N -1.512 113.029 114.554 -0.022 0.000 3.160 304 T HA 0.248 4.598 4.350 0.001 0.000 0.257 304 T C 1.391 176.081 174.700 -0.016 0.000 1.147 304 T CA 1.472 63.562 62.100 -0.016 0.000 1.064 304 T CB -0.378 68.484 68.868 -0.011 0.000 0.949 304 T HN 1.065 nan 8.240 nan 0.000 0.526 305 G N 0.348 109.135 108.800 -0.022 0.000 2.729 305 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 305 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 305 G C 0.268 175.158 174.900 -0.017 0.000 1.252 305 G CA -0.059 45.029 45.100 -0.021 0.000 0.751 305 G HN 0.633 nan 8.290 nan 0.000 0.527 306 V N 3.212 123.118 119.914 -0.012 0.000 2.752 306 V HA 0.332 4.452 4.120 0.001 0.000 0.306 306 V C 1.561 177.652 176.094 -0.006 0.000 1.099 306 V CA 0.590 62.885 62.300 -0.008 0.000 1.240 306 V CB 0.460 32.279 31.823 -0.006 0.000 0.887 306 V HN 1.529 nan 8.190 nan 0.000 0.499 307 A N 4.413 127.232 122.820 -0.002 0.000 2.455 307 A HA 0.583 4.903 4.320 0.001 0.000 0.244 307 A C 0.733 178.321 177.584 0.006 0.000 1.099 307 A CA 0.492 52.530 52.037 0.003 0.000 0.786 307 A CB 0.010 19.011 19.000 0.002 0.000 1.051 307 A HN 1.264 nan 8.150 nan 0.000 0.508 308 G N -0.788 108.021 108.800 0.016 0.000 2.600 308 G HA2 0.543 4.503 3.960 0.001 0.000 0.303 308 G HA3 0.543 4.503 3.960 0.001 0.000 0.303 308 G C -0.860 174.048 174.900 0.013 0.000 1.253 308 G CA -0.608 44.505 45.100 0.021 0.000 0.974 308 G HN 0.620 nan 8.290 nan 0.000 0.483 309 E N 1.581 121.788 120.200 0.012 0.000 2.415 309 E HA 0.116 4.467 4.350 0.001 0.000 0.260 309 E C -1.959 174.631 176.600 -0.018 0.000 1.016 309 E CA -1.223 55.176 56.400 -0.001 0.000 0.924 309 E CB 0.822 30.524 29.700 0.003 0.000 0.961 309 E HN 0.125 nan 8.360 nan 0.000 0.459 310 P HA -0.107 nan 4.420 nan 0.000 0.257 310 P C -0.189 177.053 177.300 -0.098 0.000 1.162 310 P CA 0.091 63.147 63.100 -0.073 0.000 0.762 310 P CB 0.256 31.922 31.700 -0.056 0.000 0.753 311 L N 6.241 127.338 121.223 -0.210 0.000 2.439 311 L HA 0.256 4.597 4.340 0.001 0.000 0.269 311 L C -1.790 174.990 176.870 -0.150 0.000 1.179 311 L CA -1.873 52.812 54.840 -0.258 0.000 0.828 311 L CB -0.828 40.779 42.059 -0.754 0.000 1.106 311 L HN 0.248 nan 8.230 nan 0.000 0.467 312 P HA 0.135 nan 4.420 nan 0.000 0.280 312 P C -0.244 177.156 177.300 0.166 0.000 1.386 312 P CA -0.312 62.842 63.100 0.091 0.000 0.899 312 P CB 0.577 32.327 31.700 0.084 0.000 1.098 313 V N 0.097 120.079 119.914 0.114 0.000 2.162 313 V HA 0.230 4.351 4.120 0.001 0.000 0.255 313 V C 0.292 176.461 176.094 0.125 0.000 1.304 313 V CA -0.203 62.180 62.300 0.137 0.000 1.198 313 V CB -0.182 31.712 31.823 0.118 0.000 1.333 313 V HN 0.126 nan 8.190 nan 0.000 0.493 314 D N 2.709 123.141 120.400 0.054 0.000 2.392 314 D HA 0.078 4.719 4.640 0.001 0.000 0.228 314 D C 1.091 177.250 176.300 -0.234 0.000 1.003 314 D CA 1.419 55.439 54.000 0.033 0.000 0.917 314 D CB 0.091 40.907 40.800 0.026 0.000 0.890 314 D HN 0.921 nan 8.370 nan 0.000 0.532 315 S N -2.399 112.943 115.700 -0.597 0.000 2.683 315 S HA 0.203 4.673 4.470 0.001 0.000 0.269 315 S C 0.446 174.551 174.600 -0.824 0.000 1.165 315 S CA -0.896 56.474 58.200 -1.382 0.000 0.840 315 S CB 1.007 63.806 63.200 -0.669 0.000 1.169 315 S HN -0.151 nan 8.310 nan 0.000 0.490 316 E N 0.311 120.195 120.200 -0.526 0.000 2.008 316 E HA -0.147 4.204 4.350 0.001 0.000 0.191 316 E C 1.790 178.432 176.600 0.070 0.000 0.986 316 E CA 1.634 58.047 56.400 0.022 0.000 0.807 316 E CB -0.385 29.502 29.700 0.313 0.000 0.766 316 E HN 0.632 nan 8.360 nan 0.000 0.450 317 Q N 1.187 121.008 119.800 0.035 0.000 2.182 317 Q HA -0.262 4.079 4.340 0.001 0.000 0.213 317 Q C 1.633 177.703 176.000 0.116 0.000 1.000 317 Q CA 2.161 58.016 55.803 0.086 0.000 0.889 317 Q CB -0.553 28.022 28.738 -0.273 0.000 0.932 317 Q HN 0.334 nan 8.270 nan 0.000 0.415 318 D N -0.289 120.108 120.400 -0.005 0.000 2.268 318 D HA -0.233 4.407 4.640 0.001 0.000 0.189 318 D C 1.614 178.057 176.300 0.239 0.000 1.010 318 D CA 2.158 56.186 54.000 0.046 0.000 0.862 318 D CB -0.222 40.617 40.800 0.065 0.000 0.943 318 D HN 0.278 nan 8.370 nan 0.000 0.451 319 I N -0.412 120.286 120.570 0.213 0.000 2.099 319 I HA -0.281 3.890 4.170 0.001 0.000 0.239 319 I C 2.019 178.228 176.117 0.155 0.000 1.066 319 I CA 0.855 62.243 61.300 0.147 0.000 1.324 319 I CB -0.497 37.440 38.000 -0.104 0.000 1.037 319 I HN 0.022 nan 8.210 nan 0.000 0.401 320 F N 1.739 121.763 119.950 0.123 0.000 2.147 320 F HA -0.269 4.259 4.527 0.000 0.000 0.301 320 F C 2.222 178.101 175.800 0.131 0.000 1.084 320 F CA 1.526 59.596 58.000 0.117 0.000 1.268 320 F CB -0.928 38.211 39.000 0.232 0.000 1.009 320 F HN 0.184 nan 8.300 nan 0.000 0.486 321 D N -0.879 119.686 120.400 0.275 0.000 2.095 321 D HA -0.238 4.402 4.640 0.001 0.000 0.192 321 D C 2.249 178.610 176.300 0.102 0.000 0.990 321 D CA 1.764 55.831 54.000 0.111 0.000 0.836 321 D CB -1.167 39.576 40.800 -0.095 0.000 0.979 321 D HN 0.244 nan 8.370 nan 0.000 0.447 322 Y N 1.049 121.341 120.300 -0.014 0.000 2.173 322 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 322 Y C 2.424 178.314 175.900 -0.016 0.000 1.192 322 Y CA 1.416 59.430 58.100 -0.143 0.000 1.176 322 Y CB -0.753 37.458 38.460 -0.416 0.000 0.969 322 Y HN 0.168 nan 8.280 nan 0.000 0.519 323 I N -3.196 117.517 120.570 0.238 0.000 2.852 323 I HA 0.000 4.171 4.170 0.001 0.000 0.264 323 I C -0.172 176.207 176.117 0.438 0.000 1.179 323 I CA 0.379 61.867 61.300 0.313 0.000 1.480 323 I CB -0.014 38.093 38.000 0.178 0.000 1.111 323 I HN 0.043 nan 8.210 nan 0.000 0.441 324 Q N 0.427 120.463 119.800 0.393 0.000 2.272 324 Q HA -0.133 4.207 4.340 0.001 0.000 0.307 324 Q C -1.902 174.462 176.000 0.607 0.000 1.223 324 Q CA 0.629 56.679 55.803 0.413 0.000 0.696 324 Q CB -2.026 26.929 28.738 0.362 0.000 0.943 324 Q HN 0.713 nan 8.270 nan 0.000 0.330 325 W N 1.045 122.431 121.300 0.144 0.000 2.989 325 W HA 0.425 5.085 4.660 0.000 0.000 0.344 325 W C -0.031 176.435 176.519 -0.088 0.000 1.233 325 W CA -0.981 56.353 57.345 -0.018 0.000 1.187 325 W CB 0.472 29.862 29.460 -0.116 0.000 1.443 325 W HN 0.416 nan 8.180 nan 0.000 0.573 326 R N 0.942 121.472 120.500 0.052 0.000 2.368 326 R HA 0.495 4.835 4.340 0.001 0.000 0.302 326 R C -0.369 175.789 176.300 -0.237 0.000 1.002 326 R CA -0.798 55.286 56.100 -0.026 0.000 0.929 326 R CB 0.778 31.058 30.300 -0.033 0.000 1.073 326 R HN 0.395 nan 8.270 nan 0.000 0.464 327 Y N 3.417 123.583 120.300 -0.224 0.000 2.857 327 Y HA -0.120 4.430 4.550 0.000 0.000 0.381 327 Y C -0.275 175.498 175.900 -0.212 0.000 1.369 327 Y CA 0.239 58.211 58.100 -0.212 0.000 1.801 327 Y CB 0.192 38.739 38.460 0.145 0.000 1.271 327 Y HN 0.541 nan 8.280 nan 0.000 0.493 328 R N 5.547 125.590 120.500 -0.762 0.000 2.540 328 R HA -0.030 4.310 4.340 0.001 0.000 0.317 328 R C 0.017 176.101 176.300 -0.361 0.000 1.233 328 R CA -0.080 55.810 56.100 -0.351 0.000 1.003 328 R CB -0.073 30.260 30.300 0.055 0.000 1.034 328 R HN 0.640 nan 8.270 nan 0.000 0.483 329 E N 4.910 124.874 120.200 -0.393 0.000 2.606 329 E HA -0.069 4.282 4.350 0.001 0.000 0.248 329 E C -1.340 175.107 176.600 -0.254 0.000 1.005 329 E CA -1.160 55.039 56.400 -0.335 0.000 0.946 329 E CB 0.657 30.251 29.700 -0.177 0.000 0.928 329 E HN 0.367 nan 8.360 nan 0.000 0.494 330 P HA -0.349 nan 4.420 nan 0.000 0.222 330 P C 1.198 178.361 177.300 -0.227 0.000 1.147 330 P CA 2.234 65.178 63.100 -0.261 0.000 0.958 330 P CB -0.085 31.518 31.700 -0.161 0.000 0.788 331 K N -0.845 119.458 120.400 -0.161 0.000 2.127 331 K HA -0.205 4.116 4.320 0.001 0.000 0.208 331 K C 1.311 177.837 176.600 -0.122 0.000 1.047 331 K CA 2.180 58.388 56.287 -0.131 0.000 0.927 331 K CB -0.963 31.474 32.500 -0.105 0.000 0.716 331 K HN 0.150 nan 8.250 nan 0.000 0.450 332 D N 0.738 121.061 120.400 -0.130 0.000 2.349 332 D HA -0.002 4.638 4.640 0.001 0.000 0.215 332 D C 1.226 177.460 176.300 -0.109 0.000 1.016 332 D CA 0.342 54.280 54.000 -0.105 0.000 0.870 332 D CB 0.036 40.777 40.800 -0.098 0.000 0.917 332 D HN 0.284 nan 8.370 nan 0.000 0.524 333 R N 0.805 121.186 120.500 -0.199 0.000 2.366 333 R HA 0.049 4.389 4.340 0.001 0.000 0.201 333 R C 1.711 177.937 176.300 -0.124 0.000 1.057 333 R CA -0.041 55.889 56.100 -0.284 0.000 1.086 333 R CB -0.159 29.633 30.300 -0.847 0.000 0.914 333 R HN -0.000 nan 8.270 nan 0.000 0.476 334 S N 1.244 116.901 115.700 -0.072 0.000 2.390 334 S HA -0.252 4.218 4.470 0.001 0.000 0.234 334 S C 0.927 175.551 174.600 0.039 0.000 1.063 334 S CA 1.961 60.144 58.200 -0.027 0.000 1.108 334 S CB -0.164 63.020 63.200 -0.028 0.000 0.975 334 S HN 0.634 nan 8.310 nan 0.000 0.442 335 E N 0.000 120.251 120.200 0.086 0.000 2.725 335 E HA 0.000 4.350 4.350 0.001 0.000 0.291 335 E CA 0.000 56.483 56.400 0.138 0.000 0.976 335 E CB 0.000 29.746 29.700 0.077 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440