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_C DATA FIRST_RESID 2 DATA SEQUENCE SQFDILCKTP PKVLVRQFVE RFERPSGEKI ASCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYNXXX XXSDITDIVS SLQLQFESXX XXXXXNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGXXXXNKQE YQLLKDNLVR SYNKALKKNA PYPIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNFS DKRASAVART TXTHQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQXX XXXEGSIRYP 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 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 Q N -0.167 119.694 119.800 0.102 0.000 2.030 3 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 3 Q C 1.607 177.616 176.000 0.016 0.000 0.986 3 Q CA 1.990 57.854 55.803 0.101 0.000 0.843 3 Q CB -0.329 28.540 28.738 0.219 0.000 0.904 3 Q HN 0.694 nan 8.270 nan 0.000 0.420 4 F N 2.285 122.167 119.950 -0.113 0.000 2.154 4 F HA -0.255 4.272 4.527 0.001 0.000 0.301 4 F C 1.598 177.222 175.800 -0.293 0.000 1.087 4 F CA 1.578 59.340 58.000 -0.397 0.000 1.274 4 F CB -0.158 38.678 39.000 -0.273 0.000 1.009 4 F HN 0.066 nan 8.300 nan 0.000 0.485 5 D N 0.480 120.763 120.400 -0.195 0.000 2.117 5 D HA -0.180 4.461 4.640 0.001 0.000 0.197 5 D C 2.472 178.596 176.300 -0.292 0.000 0.987 5 D CA 1.820 55.668 54.000 -0.253 0.000 0.829 5 D CB -0.408 40.340 40.800 -0.087 0.000 0.961 5 D HN 0.369 nan 8.370 nan 0.000 0.460 6 I N 0.500 120.942 120.570 -0.214 0.000 2.286 6 I HA -0.225 3.945 4.170 0.001 0.000 0.248 6 I C 2.422 178.374 176.117 -0.275 0.000 1.115 6 I CA 0.342 61.529 61.300 -0.189 0.000 1.392 6 I CB -0.155 37.778 38.000 -0.112 0.000 1.065 6 I HN -0.015 nan 8.210 nan 0.000 0.418 7 L N 0.748 121.735 121.223 -0.393 0.000 1.989 7 L HA -0.236 4.105 4.340 0.001 0.000 0.211 7 L C 2.569 179.129 176.870 -0.517 0.000 1.071 7 L CA 1.985 56.529 54.840 -0.492 0.000 0.749 7 L CB -0.564 41.075 42.059 -0.700 0.000 0.890 7 L HN 0.285 nan 8.230 nan 0.000 0.431 8 C N -0.160 118.765 119.300 -0.624 0.000 2.419 8 C HA -0.096 4.364 4.460 0.001 0.000 0.281 8 C C 2.589 177.396 174.990 -0.304 0.000 1.336 8 C CA 0.480 59.205 59.018 -0.488 0.000 1.770 8 C CB -1.082 26.324 27.740 -0.558 0.000 1.929 8 C HN 0.463 nan 8.230 nan 0.000 0.509 9 K N 0.245 120.483 120.400 -0.270 0.000 2.243 9 K HA 0.016 4.336 4.320 0.001 0.000 0.201 9 K C 0.764 177.265 176.600 -0.165 0.000 1.051 9 K CA 0.606 56.783 56.287 -0.184 0.000 0.970 9 K CB -0.589 31.819 32.500 -0.153 0.000 0.755 9 K HN 0.412 nan 8.250 nan 0.000 0.465 10 T N 4.456 118.889 114.554 -0.201 0.000 2.814 10 T HA 0.191 4.542 4.350 0.001 0.000 0.297 10 T C -2.506 172.089 174.700 -0.176 0.000 0.956 10 T CA -1.243 60.751 62.100 -0.178 0.000 1.123 10 T CB 1.185 69.932 68.868 -0.202 0.000 0.902 10 T HN -0.070 nan 8.240 nan 0.000 0.528 11 P HA 0.168 nan 4.420 nan 0.000 0.271 11 P C -1.874 175.374 177.300 -0.087 0.000 1.216 11 P CA -1.412 61.636 63.100 -0.086 0.000 0.771 11 P CB 0.339 32.007 31.700 -0.054 0.000 0.864 12 P HA -0.294 nan 4.420 nan 0.000 0.216 12 P C 1.417 178.725 177.300 0.014 0.000 1.167 12 P CA 2.184 65.285 63.100 0.002 0.000 0.914 12 P CB -0.216 31.535 31.700 0.085 0.000 0.793 13 K N -0.543 119.866 120.400 0.016 0.000 2.160 13 K HA -0.127 4.194 4.320 0.001 0.000 0.206 13 K C 1.722 178.330 176.600 0.012 0.000 1.047 13 K CA 1.814 58.114 56.287 0.021 0.000 0.930 13 K CB -1.324 31.185 32.500 0.015 0.000 0.720 13 K HN 0.015 nan 8.250 nan 0.000 0.450 14 V N 1.996 121.903 119.914 -0.012 0.000 2.358 14 V HA -0.200 3.920 4.120 0.001 0.000 0.246 14 V C 2.463 178.549 176.094 -0.013 0.000 1.047 14 V CA 1.447 63.736 62.300 -0.017 0.000 1.035 14 V CB -0.495 31.304 31.823 -0.040 0.000 0.658 14 V HN 0.287 nan 8.190 nan 0.000 0.452 15 L N -0.187 121.006 121.223 -0.049 0.000 1.989 15 L HA -0.180 4.161 4.340 0.001 0.000 0.211 15 L C 2.500 179.404 176.870 0.056 0.000 1.071 15 L CA 1.488 56.296 54.840 -0.053 0.000 0.749 15 L CB -0.749 41.188 42.059 -0.203 0.000 0.890 15 L HN 0.200 nan 8.230 nan 0.000 0.431 16 V N -0.363 119.595 119.914 0.074 0.000 2.469 16 V HA -0.297 3.823 4.120 0.001 0.000 0.251 16 V C 2.590 178.773 176.094 0.148 0.000 1.064 16 V CA 1.827 64.204 62.300 0.129 0.000 1.066 16 V CB -0.751 31.129 31.823 0.096 0.000 0.667 16 V HN 0.397 nan 8.190 nan 0.000 0.461 17 R N 0.433 120.987 120.500 0.091 0.000 2.082 17 R HA -0.163 4.178 4.340 0.001 0.000 0.228 17 R C 2.473 178.826 176.300 0.089 0.000 1.140 17 R CA 1.870 58.013 56.100 0.072 0.000 0.920 17 R CB -0.507 29.817 30.300 0.039 0.000 0.828 17 R HN 0.579 nan 8.270 nan 0.000 0.430 18 Q N -0.825 119.024 119.800 0.081 0.000 2.217 18 Q HA -0.241 4.099 4.340 0.001 0.000 0.209 18 Q C 1.962 178.049 176.000 0.145 0.000 0.988 18 Q CA 1.823 57.676 55.803 0.082 0.000 0.878 18 Q CB -0.338 28.436 28.738 0.060 0.000 0.909 18 Q HN 0.333 nan 8.270 nan 0.000 0.424 19 F N 0.670 120.645 119.950 0.042 0.000 2.113 19 F HA -0.161 4.367 4.527 0.001 0.000 0.297 19 F C 2.044 177.938 175.800 0.156 0.000 1.103 19 F CA 0.935 58.990 58.000 0.092 0.000 1.248 19 F CB -0.320 38.715 39.000 0.057 0.000 0.999 19 F HN -0.212 nan 8.300 nan 0.000 0.475 20 V N 0.688 120.645 119.914 0.071 0.000 2.332 20 V HA -0.316 3.805 4.120 0.001 0.000 0.248 20 V C 2.277 178.382 176.094 0.019 0.000 1.055 20 V CA 2.304 64.587 62.300 -0.030 0.000 1.038 20 V CB -0.800 31.045 31.823 0.036 0.000 0.651 20 V HN 0.346 nan 8.190 nan 0.000 0.450 21 E N -0.059 120.155 120.200 0.024 0.000 2.097 21 E HA -0.280 4.070 4.350 0.001 0.000 0.196 21 E C 2.399 178.974 176.600 -0.042 0.000 1.000 21 E CA 1.470 57.873 56.400 0.004 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 -0.319 120.123 120.500 -0.096 0.000 2.170 22 R HA -0.146 4.194 4.340 0.001 0.000 0.242 22 R C 1.399 177.387 176.300 -0.520 0.000 1.145 22 R CA 1.071 56.983 56.100 -0.313 0.000 0.984 22 R CB -0.169 29.860 30.300 -0.453 0.000 0.869 22 R HN 0.183 nan 8.270 nan 0.000 0.455 23 F N 0.017 119.746 119.950 -0.368 0.000 2.695 23 F HA 0.171 4.698 4.527 0.001 0.000 0.303 23 F C 1.641 177.399 175.800 -0.070 0.000 1.091 23 F CA -0.028 57.769 58.000 -0.338 0.000 1.300 23 F CB 0.237 38.885 39.000 -0.586 0.000 1.071 23 F HN -0.047 nan 8.300 nan 0.000 0.578 24 E N 0.380 120.625 120.200 0.075 0.000 2.102 24 E HA 0.071 4.421 4.350 0.001 0.000 0.190 24 E C 0.888 177.526 176.600 0.063 0.000 0.971 24 E CA 0.506 56.956 56.400 0.085 0.000 0.821 24 E CB 0.120 29.851 29.700 0.051 0.000 0.777 24 E HN 0.225 nan 8.360 nan 0.000 0.460 25 R N 1.599 122.107 120.500 0.013 0.000 3.301 25 R HA 0.209 4.550 4.340 0.001 0.000 0.286 25 R C -2.543 173.744 176.300 -0.022 0.000 1.386 25 R CA -1.718 54.385 56.100 0.006 0.000 1.607 25 R CB 0.699 30.994 30.300 -0.008 0.000 1.305 25 R HN -0.051 nan 8.270 nan 0.000 0.637 26 P HA -0.174 nan 4.420 nan 0.000 0.220 26 P C -0.521 176.762 177.300 -0.029 0.000 1.000 26 P CA 0.997 64.097 63.100 -0.000 0.000 1.063 26 P CB 0.108 31.919 31.700 0.184 0.000 1.023 27 S N 2.304 117.936 115.700 -0.114 0.000 2.502 27 S HA 0.540 5.010 4.470 0.001 0.000 0.304 27 S C 1.743 176.303 174.600 -0.067 0.000 1.097 27 S CA -0.201 57.963 58.200 -0.059 0.000 1.045 27 S CB 1.097 64.263 63.200 -0.057 0.000 1.019 27 S HN 0.364 nan 8.310 nan 0.000 0.481 28 G N 2.858 111.696 108.800 0.062 0.000 2.469 28 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 28 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 28 G C 1.007 175.971 174.900 0.107 0.000 1.150 28 G CA 0.945 46.161 45.100 0.193 0.000 0.763 28 G HN 0.848 nan 8.290 nan 0.000 0.561 29 E N 0.192 120.416 120.200 0.040 0.000 2.204 29 E HA -0.098 4.252 4.350 0.001 0.000 0.195 29 E C 2.427 179.010 176.600 -0.027 0.000 0.990 29 E CA 0.885 57.296 56.400 0.018 0.000 0.821 29 E CB -0.025 29.680 29.700 0.008 0.000 0.750 29 E HN 0.450 nan 8.360 nan 0.000 0.477 30 K N 0.114 120.456 120.400 -0.097 0.000 2.141 30 K HA 0.043 4.364 4.320 0.001 0.000 0.202 30 K C 2.084 178.518 176.600 -0.277 0.000 1.045 30 K CA 0.339 56.527 56.287 -0.165 0.000 0.971 30 K CB 0.198 32.579 32.500 -0.199 0.000 0.795 30 K HN 0.022 nan 8.250 nan 0.000 0.459 31 I N 1.674 121.961 120.570 -0.471 0.000 2.361 31 I HA -0.160 4.011 4.170 0.001 0.000 0.251 31 I C 2.293 178.205 176.117 -0.343 0.000 1.133 31 I CA 1.109 61.956 61.300 -0.755 0.000 1.413 31 I CB -1.196 35.911 38.000 -1.488 0.000 1.073 31 I HN 0.061 nan 8.210 nan 0.000 0.424 32 A N -0.227 122.567 122.820 -0.042 0.000 2.209 32 A HA -0.029 4.292 4.320 0.001 0.000 0.212 32 A C 2.091 179.732 177.584 0.094 0.000 1.158 32 A CA 0.998 53.151 52.037 0.193 0.000 0.742 32 A CB -0.381 18.769 19.000 0.251 0.000 0.790 32 A HN 0.371 nan 8.150 nan 0.000 0.472 33 S N -1.078 114.638 115.700 0.026 0.000 2.575 33 S HA 0.036 4.507 4.470 0.001 0.000 0.237 33 S C 1.275 175.914 174.600 0.064 0.000 0.975 33 S CA 0.271 58.497 58.200 0.043 0.000 0.960 33 S CB -0.351 62.864 63.200 0.025 0.000 0.822 33 S HN 0.892 nan 8.310 nan 0.000 0.472 34 C N 0.314 119.660 119.300 0.077 0.000 2.626 34 C HA 0.538 4.998 4.460 0.001 0.000 0.266 34 C C 2.476 177.554 174.990 0.147 0.000 1.317 34 C CA -0.210 58.922 59.018 0.190 0.000 1.716 34 C CB -1.599 26.334 27.740 0.320 0.000 1.819 34 C HN 0.503 nan 8.230 nan 0.000 0.578 35 A N 2.326 125.193 122.820 0.079 0.000 1.869 35 A HA -0.014 4.306 4.320 0.001 0.000 0.218 35 A C 2.648 180.254 177.584 0.038 0.000 1.203 35 A CA 3.050 55.099 52.037 0.019 0.000 0.638 35 A CB -1.470 17.546 19.000 0.027 0.000 0.831 35 A HN 1.064 nan 8.150 nan 0.000 0.450 36 A N -0.685 122.207 122.820 0.120 0.000 1.865 36 A HA -0.228 4.093 4.320 0.001 0.000 0.217 36 A C 1.938 179.679 177.584 0.261 0.000 1.191 36 A CA 2.002 54.201 52.037 0.270 0.000 0.623 36 A CB -0.769 18.424 19.000 0.323 0.000 0.826 36 A HN 0.652 nan 8.150 nan 0.000 0.444 37 E N -0.903 119.386 120.200 0.148 0.000 2.058 37 E HA -0.213 4.137 4.350 0.001 0.000 0.194 37 E C 1.940 178.507 176.600 -0.055 0.000 0.997 37 E CA 1.318 57.760 56.400 0.069 0.000 0.801 37 E CB -0.276 29.486 29.700 0.104 0.000 0.746 37 E HN 0.448 nan 8.360 nan 0.000 0.450 38 L N 0.893 122.031 121.223 -0.141 0.000 2.079 38 L HA -0.182 4.159 4.340 0.001 0.000 0.210 38 L C 2.127 178.916 176.870 -0.135 0.000 1.081 38 L CA 1.920 56.577 54.840 -0.305 0.000 0.752 38 L CB -0.813 41.060 42.059 -0.310 0.000 0.896 38 L HN 0.100 nan 8.230 nan 0.000 0.433 39 T N -1.484 113.082 114.554 0.021 0.000 2.622 39 T HA -0.282 4.069 4.350 0.001 0.000 0.266 39 T C 1.652 176.543 174.700 0.317 0.000 1.047 39 T CA 1.948 64.156 62.100 0.180 0.000 1.159 39 T CB -0.671 68.230 68.868 0.056 0.000 0.863 39 T HN 0.475 nan 8.240 nan 0.000 0.422 40 Y N 1.931 122.369 120.300 0.231 0.000 2.081 40 Y HA -0.204 4.346 4.550 0.001 0.000 0.280 40 Y C 2.088 178.082 175.900 0.156 0.000 1.163 40 Y CA 1.354 59.587 58.100 0.221 0.000 1.135 40 Y CB -0.647 37.889 38.460 0.127 0.000 0.970 40 Y HN 0.130 nan 8.280 nan 0.000 0.498 41 L N -1.215 120.052 121.223 0.072 0.000 1.989 41 L HA -0.323 4.017 4.340 0.001 0.000 0.211 41 L C 2.675 179.470 176.870 -0.125 0.000 1.071 41 L CA 1.587 56.358 54.840 -0.115 0.000 0.749 41 L CB -1.099 40.801 42.059 -0.264 0.000 0.890 41 L HN 0.351 nan 8.230 nan 0.000 0.431 42 C N -1.073 118.148 119.300 -0.132 0.000 2.411 42 C HA -0.224 4.237 4.460 0.001 0.000 0.279 42 C C 2.590 177.555 174.990 -0.043 0.000 1.288 42 C CA 0.405 59.269 59.018 -0.256 0.000 1.764 42 C CB -1.080 26.234 27.740 -0.711 0.000 1.974 42 C HN 0.735 nan 8.230 nan 0.000 0.498 43 W N 0.819 122.123 121.300 0.007 0.000 2.413 43 W HA -0.089 4.571 4.660 0.001 0.000 0.315 43 W C 2.140 178.689 176.519 0.049 0.000 1.186 43 W CA 1.119 58.555 57.345 0.152 0.000 1.326 43 W CB -0.645 28.858 29.460 0.072 0.000 1.153 43 W HN 0.171 nan 8.180 nan 0.000 0.489 44 M N 0.844 120.456 119.600 0.020 0.000 2.143 44 M HA -0.254 4.227 4.480 0.001 0.000 0.258 44 M C 2.019 178.244 176.300 -0.125 0.000 1.071 44 M CA 1.514 56.738 55.300 -0.127 0.000 1.088 44 M CB -1.696 30.721 32.600 -0.305 0.000 1.360 44 M HN 0.097 nan 8.290 nan 0.000 0.404 45 I N -0.073 120.426 120.570 -0.117 0.000 2.110 45 I HA -0.287 3.883 4.170 0.001 0.000 0.236 45 I C 2.343 178.379 176.117 -0.135 0.000 1.068 45 I CA 1.979 63.208 61.300 -0.118 0.000 1.333 45 I CB -0.870 37.054 38.000 -0.127 0.000 1.054 45 I HN 0.360 nan 8.210 nan 0.000 0.402 46 T N -2.507 111.965 114.554 -0.136 0.000 3.025 46 T HA -0.187 4.163 4.350 0.001 0.000 0.270 46 T C 1.067 175.477 174.700 -0.483 0.000 1.126 46 T CA 1.403 63.367 62.100 -0.226 0.000 1.105 46 T CB -0.485 68.304 68.868 -0.133 0.000 0.884 46 T HN 0.431 nan 8.240 nan 0.000 0.522 47 H N -0.047 118.777 119.070 -0.409 0.000 2.923 47 H HA 0.385 4.941 4.556 0.001 0.000 0.268 47 H C 0.499 175.680 175.328 -0.243 0.000 1.148 47 H CA -0.622 55.171 56.048 -0.426 0.000 1.146 47 H CB 0.055 29.339 29.762 -0.796 0.000 1.607 47 H HN 0.314 nan 8.280 nan 0.000 0.566 48 N N 0.995 119.629 118.700 -0.109 0.000 2.714 48 N HA -0.213 4.527 4.740 0.001 0.000 0.253 48 N C 1.211 176.702 175.510 -0.032 0.000 1.024 48 N CA 1.234 54.243 53.050 -0.068 0.000 0.726 48 N CB -1.141 37.308 38.487 -0.063 0.000 0.908 48 N HN 0.768 nan 8.380 nan 0.000 0.542 49 G N -1.830 106.951 108.800 -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 0.503 175.440 174.900 0.062 0.000 0.987 49 G CA 0.506 45.608 45.100 0.005 0.000 0.625 49 G HN 0.730 nan 8.290 nan 0.000 0.532 50 T N 1.935 116.537 114.554 0.080 0.000 2.939 50 T HA 0.443 4.793 4.350 0.001 0.000 0.319 50 T C 1.130 176.010 174.700 0.300 0.000 1.082 50 T CA 0.634 62.829 62.100 0.159 0.000 1.133 50 T CB 0.981 69.947 68.868 0.162 0.000 1.019 50 T HN 1.435 nan 8.240 nan 0.000 0.548 51 A N 2.908 125.873 122.820 0.243 0.000 2.386 51 A HA 0.579 4.899 4.320 0.001 0.000 0.246 51 A C 0.107 177.813 177.584 0.204 0.000 1.089 51 A CA -0.479 51.680 52.037 0.204 0.000 0.790 51 A CB 0.130 19.197 19.000 0.112 0.000 1.042 51 A HN 0.878 nan 8.150 nan 0.000 0.497 52 I N -0.126 120.381 120.570 -0.105 0.000 2.474 52 I HA 0.375 4.545 4.170 0.001 0.000 0.294 52 I C -0.331 175.606 176.117 -0.301 0.000 1.005 52 I CA -0.745 60.171 61.300 -0.639 0.000 1.113 52 I CB 1.560 38.879 38.000 -1.135 0.000 1.289 52 I HN 0.688 nan 8.210 nan 0.000 0.436 53 K N 5.866 126.020 120.400 -0.410 0.000 2.218 53 K HA 0.234 4.554 4.320 0.001 0.000 0.276 53 K C 0.908 177.214 176.600 -0.490 0.000 1.022 53 K CA -0.369 55.742 56.287 -0.293 0.000 0.946 53 K CB 1.239 33.588 32.500 -0.252 0.000 1.000 53 K HN 0.547 nan 8.250 nan 0.000 0.468 54 R N 2.368 122.443 120.500 -0.709 0.000 2.136 54 R HA -0.310 4.030 4.340 0.001 0.000 0.242 54 R C 1.863 177.742 176.300 -0.703 0.000 1.131 54 R CA 2.392 57.646 56.100 -1.411 0.000 0.937 54 R CB -0.493 29.254 30.300 -0.921 0.000 0.863 54 R HN 0.815 nan 8.270 nan 0.000 0.435 55 A N -0.097 122.478 122.820 -0.409 0.000 1.883 55 A HA -0.176 4.144 4.320 0.001 0.000 0.217 55 A C 2.315 179.724 177.584 -0.291 0.000 1.186 55 A CA 2.244 54.125 52.037 -0.260 0.000 0.624 55 A CB -1.144 17.754 19.000 -0.170 0.000 0.822 55 A HN 0.583 nan 8.150 nan 0.000 0.444 56 T N -0.837 113.482 114.554 -0.392 0.000 2.746 56 T HA -0.140 4.211 4.350 0.001 0.000 0.267 56 T C 1.606 175.920 174.700 -0.642 0.000 1.039 56 T CA 1.599 63.348 62.100 -0.585 0.000 1.142 56 T CB -0.425 67.982 68.868 -0.768 0.000 0.866 56 T HN 0.516 nan 8.240 nan 0.000 0.444 57 F N 1.894 121.472 119.950 -0.621 0.000 2.069 57 F HA -0.160 4.367 4.527 0.001 0.000 0.298 57 F C 2.159 177.838 175.800 -0.200 0.000 1.113 57 F CA 1.307 59.081 58.000 -0.378 0.000 1.214 57 F CB -0.383 38.479 39.000 -0.229 0.000 0.978 57 F HN -0.037 nan 8.300 nan 0.000 0.474 58 M N 0.180 119.703 119.600 -0.129 0.000 2.088 58 M HA -0.256 4.224 4.480 0.001 0.000 0.256 58 M C 2.634 178.823 176.300 -0.185 0.000 1.071 58 M CA 2.015 57.241 55.300 -0.123 0.000 1.097 58 M CB -1.920 30.649 32.600 -0.052 0.000 1.315 58 M HN 0.397 nan 8.290 nan 0.000 0.406 59 S N -0.376 115.237 115.700 -0.145 0.000 2.351 59 S HA -0.181 4.289 4.470 0.001 0.000 0.220 59 S C 1.968 176.576 174.600 0.012 0.000 1.035 59 S CA 1.325 59.496 58.200 -0.049 0.000 1.031 59 S CB -0.289 62.911 63.200 0.001 0.000 0.928 59 S HN 0.377 nan 8.310 nan 0.000 0.433 60 Y N 2.573 122.698 120.300 -0.292 0.000 2.181 60 Y HA -0.036 4.515 4.550 0.001 0.000 0.288 60 Y C 2.683 178.434 175.900 -0.249 0.000 1.146 60 Y CA 0.778 58.716 58.100 -0.270 0.000 1.164 60 Y CB -1.334 37.004 38.460 -0.202 0.000 0.982 60 Y HN 0.466 nan 8.280 nan 0.000 0.515 61 N N -0.140 118.403 118.700 -0.262 0.000 2.166 61 N HA -0.162 4.579 4.740 0.001 0.000 0.186 61 N C 1.452 176.882 175.510 -0.134 0.000 1.019 61 N CA 1.921 54.778 53.050 -0.323 0.000 0.856 61 N CB -0.013 38.065 38.487 -0.681 0.000 0.993 61 N HN 0.312 nan 8.380 nan 0.000 0.426 62 T N 1.761 116.252 114.554 -0.106 0.000 2.674 62 T HA -0.020 4.330 4.350 0.001 0.000 0.265 62 T C 2.100 176.795 174.700 -0.008 0.000 1.039 62 T CA 1.105 63.183 62.100 -0.037 0.000 1.150 62 T CB -0.152 68.701 68.868 -0.025 0.000 0.864 62 T HN 0.218 nan 8.240 nan 0.000 0.427 63 I N 0.626 121.172 120.570 -0.041 0.000 2.194 63 I HA -0.184 3.986 4.170 0.001 0.000 0.246 63 I C 2.318 178.479 176.117 0.074 0.000 1.093 63 I CA 1.400 62.687 61.300 -0.022 0.000 1.355 63 I CB -0.434 37.423 38.000 -0.237 0.000 1.046 63 I HN 0.233 nan 8.210 nan 0.000 0.413 64 I N -0.086 120.524 120.570 0.067 0.000 2.142 64 I HA -0.286 3.884 4.170 0.001 0.000 0.240 64 I C 2.709 178.881 176.117 0.091 0.000 1.078 64 I CA 1.307 62.671 61.300 0.108 0.000 1.343 64 I CB -0.332 37.656 38.000 -0.020 0.000 1.046 64 I HN 0.156 nan 8.210 nan 0.000 0.405 65 S N 1.042 116.771 115.700 0.049 0.000 2.372 65 S HA -0.210 4.260 4.470 0.001 0.000 0.227 65 S C 1.693 176.346 174.600 0.088 0.000 1.044 65 S CA 1.685 59.923 58.200 0.063 0.000 1.050 65 S CB -0.443 62.783 63.200 0.043 0.000 0.901 65 S HN 0.441 nan 8.310 nan 0.000 0.447 66 N N 1.099 119.852 118.700 0.087 0.000 2.364 66 N HA -0.040 4.700 4.740 0.001 0.000 0.183 66 N C 1.703 177.283 175.510 0.117 0.000 1.022 66 N CA 1.345 54.452 53.050 0.095 0.000 0.883 66 N CB -0.274 38.271 38.487 0.096 0.000 0.965 66 N HN 0.605 nan 8.380 nan 0.000 0.438 67 S N -0.727 115.067 115.700 0.158 0.000 2.505 67 S HA 0.156 4.626 4.470 0.001 0.000 0.216 67 S C 0.623 175.360 174.600 0.229 0.000 1.018 67 S CA -0.496 57.818 58.200 0.189 0.000 0.911 67 S CB -0.054 63.287 63.200 0.236 0.000 0.818 67 S HN 0.087 nan 8.310 nan 0.000 0.497 68 L N 4.328 125.696 121.223 0.242 0.000 2.578 68 L HA 0.386 4.726 4.340 0.001 0.000 0.279 68 L C -0.164 176.840 176.870 0.223 0.000 1.227 68 L CA 0.664 55.680 54.840 0.294 0.000 0.900 68 L CB 0.131 42.339 42.059 0.248 0.000 1.144 68 L HN 0.527 nan 8.230 nan 0.000 0.496 69 S N 4.306 120.166 115.700 0.265 0.000 2.537 69 S HA 0.860 5.331 4.470 0.001 0.000 0.271 69 S C -0.896 173.835 174.600 0.217 0.000 1.148 69 S CA -0.776 57.464 58.200 0.067 0.000 0.868 69 S CB 1.402 64.629 63.200 0.044 0.000 1.115 69 S HN 0.771 nan 8.310 nan 0.000 0.461 70 F N -1.056 118.987 119.950 0.156 0.000 2.693 70 F HA 0.766 5.294 4.527 0.001 0.000 0.309 70 F C -1.679 174.216 175.800 0.158 0.000 1.129 70 F CA -0.931 57.189 58.000 0.199 0.000 0.948 70 F CB 1.085 40.240 39.000 0.258 0.000 1.315 70 F HN 0.594 nan 8.300 nan 0.000 0.447 71 D N 2.217 122.871 120.400 0.424 0.000 2.440 71 D HA 0.391 5.031 4.640 0.001 0.000 0.239 71 D C 0.730 177.161 176.300 0.219 0.000 1.084 71 D CA -0.283 53.852 54.000 0.227 0.000 0.843 71 D CB 1.481 42.327 40.800 0.076 0.000 1.097 71 D HN 0.713 nan 8.370 nan 0.000 0.531 72 I N 2.598 123.337 120.570 0.283 0.000 2.493 72 I HA -0.187 3.984 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 0.410 61.828 61.300 0.198 0.000 1.445 72 I CB 0.225 38.373 38.000 0.245 0.000 1.086 72 I HN 0.298 nan 8.210 nan 0.000 0.433 73 V N 1.152 121.036 119.914 -0.048 0.000 2.302 73 V HA -0.175 3.945 4.120 0.001 0.000 0.243 73 V C 1.759 177.745 176.094 -0.180 0.000 1.036 73 V CA 1.672 63.916 62.300 -0.093 0.000 1.020 73 V CB -0.575 31.221 31.823 -0.045 0.000 0.657 73 V HN 0.464 nan 8.190 nan 0.000 0.453 74 N N 0.120 118.712 118.700 -0.180 0.000 2.461 74 N HA 0.003 4.744 4.740 0.001 0.000 0.188 74 N C 0.291 175.562 175.510 -0.398 0.000 1.134 74 N CA 0.101 53.024 53.050 -0.213 0.000 0.878 74 N CB -0.110 38.304 38.487 -0.121 0.000 0.972 74 N HN 0.498 nan 8.380 nan 0.000 0.456 75 K N 0.866 120.844 120.400 -0.704 0.000 3.278 75 K HA -0.144 4.176 4.320 0.001 0.000 0.270 75 K C -0.585 175.463 176.600 -0.920 0.000 0.955 75 K CA 0.434 55.729 56.287 -1.652 0.000 0.723 75 K CB -1.801 29.727 32.500 -1.620 0.000 1.382 75 K HN 0.383 nan 8.250 nan 0.000 0.461 76 S N 0.043 115.578 115.700 -0.274 0.000 2.568 76 S HA 0.852 5.323 4.470 0.001 0.000 0.293 76 S C -0.599 174.242 174.600 0.403 0.000 1.089 76 S CA -1.119 57.136 58.200 0.091 0.000 0.945 76 S CB 2.961 66.177 63.200 0.026 0.000 1.077 76 S HN 0.371 nan 8.310 nan 0.000 0.485 77 L N 1.962 123.372 121.223 0.312 0.000 2.526 77 L HA 0.591 4.932 4.340 0.001 0.000 0.263 77 L C -1.430 175.682 176.870 0.404 0.000 0.943 77 L CA -0.391 54.710 54.840 0.434 0.000 0.859 77 L CB 1.940 44.273 42.059 0.458 0.000 1.313 77 L HN 1.080 nan 8.230 nan 0.000 0.406 78 Q N 3.515 123.564 119.800 0.416 0.000 2.484 78 Q HA 0.823 5.163 4.340 0.001 0.000 0.285 78 Q C -1.585 174.682 176.000 0.445 0.000 1.097 78 Q CA -0.760 55.222 55.803 0.298 0.000 0.802 78 Q CB 2.858 31.689 28.738 0.155 0.000 1.444 78 Q HN 0.608 nan 8.270 nan 0.000 0.429 79 F N -2.707 117.369 119.950 0.210 0.000 2.842 79 F HA 0.549 5.076 4.527 0.001 0.000 0.319 79 F C -1.859 174.050 175.800 0.182 0.000 1.159 79 F CA -1.316 56.799 58.000 0.192 0.000 0.902 79 F CB 1.126 40.254 39.000 0.213 0.000 1.311 79 F HN 0.456 nan 8.300 nan 0.000 0.453 80 K N 0.821 121.447 120.400 0.376 0.000 2.110 80 K HA 0.599 4.920 4.320 0.001 0.000 0.263 80 K C -2.016 174.826 176.600 0.403 0.000 0.975 80 K CA -0.938 55.516 56.287 0.278 0.000 0.895 80 K CB 1.964 34.632 32.500 0.280 0.000 1.060 80 K HN 0.741 nan 8.250 nan 0.000 0.448 81 Y N 0.490 120.851 120.300 0.102 0.000 2.480 81 Y HA 0.131 4.682 4.550 0.001 0.000 0.329 81 Y C -1.259 174.602 175.900 -0.065 0.000 1.127 81 Y CA -0.890 57.221 58.100 0.018 0.000 1.037 81 Y CB 1.408 39.962 38.460 0.156 0.000 1.320 81 Y HN 0.397 nan 8.280 nan 0.000 0.446 82 K N 4.487 124.428 120.400 -0.765 0.000 2.165 82 K HA 0.258 4.579 4.320 0.001 0.000 0.270 82 K C -0.479 176.015 176.600 -0.176 0.000 1.091 82 K CA 0.450 56.469 56.287 -0.446 0.000 1.019 82 K CB 0.151 32.275 32.500 -0.628 0.000 1.101 82 K HN 0.631 nan 8.250 nan 0.000 0.397 83 T N 0.593 115.184 114.554 0.061 0.000 2.786 83 T HA 0.150 4.501 4.350 0.001 0.000 0.316 83 T C -0.608 174.142 174.700 0.084 0.000 1.503 83 T CA -0.556 61.629 62.100 0.141 0.000 1.019 83 T CB 1.509 70.555 68.868 0.297 0.000 1.415 83 T HN 0.347 nan 8.240 nan 0.000 0.496 84 Q N 0.542 120.374 119.800 0.054 0.000 2.185 84 Q HA 0.202 4.542 4.340 0.001 0.000 0.234 84 Q C 0.277 176.286 176.000 0.015 0.000 0.819 84 Q CA 0.272 56.093 55.803 0.029 0.000 0.961 84 Q CB 0.736 29.485 28.738 0.017 0.000 1.140 84 Q HN 0.736 nan 8.270 nan 0.000 0.492 85 K N -0.438 119.969 120.400 0.012 0.000 3.129 85 K HA 0.591 4.911 4.320 0.001 0.000 0.224 85 K C 0.916 177.512 176.600 -0.006 0.000 1.249 85 K CA 0.133 56.415 56.287 -0.007 0.000 1.177 85 K CB 0.720 33.203 32.500 -0.028 0.000 1.393 85 K HN -0.116 nan 8.250 nan 0.000 0.459 86 A N 1.458 124.280 122.820 0.003 0.000 1.917 86 A HA -0.189 4.131 4.320 0.001 0.000 0.219 86 A C 2.038 179.609 177.584 -0.021 0.000 1.182 86 A CA 2.210 54.242 52.037 -0.009 0.000 0.633 86 A CB -0.879 18.116 19.000 -0.008 0.000 0.819 86 A HN 0.556 nan 8.150 nan 0.000 0.448 87 T N 0.608 115.155 114.554 -0.012 0.000 2.622 87 T HA -0.182 4.168 4.350 0.001 0.000 0.266 87 T C 1.804 176.494 174.700 -0.017 0.000 1.047 87 T CA 1.687 63.783 62.100 -0.007 0.000 1.159 87 T CB -0.550 68.316 68.868 -0.004 0.000 0.863 87 T HN 0.458 nan 8.240 nan 0.000 0.422 88 I N 0.533 121.088 120.570 -0.026 0.000 2.185 88 I HA -0.200 3.970 4.170 0.001 0.000 0.246 88 I C 2.387 178.472 176.117 -0.054 0.000 1.088 88 I CA 1.062 62.339 61.300 -0.038 0.000 1.347 88 I CB -0.460 37.511 38.000 -0.048 0.000 1.041 88 I HN 0.154 nan 8.210 nan 0.000 0.415 89 L N 0.821 122.005 121.223 -0.064 0.000 2.027 89 L HA -0.187 4.154 4.340 0.001 0.000 0.206 89 L C 2.437 179.247 176.870 -0.100 0.000 1.074 89 L CA 1.849 56.631 54.840 -0.096 0.000 0.745 89 L CB -0.647 41.347 42.059 -0.109 0.000 0.898 89 L HN 0.179 nan 8.230 nan 0.000 0.433 90 E N -0.586 119.580 120.200 -0.056 0.000 2.070 90 E HA -0.284 4.066 4.350 0.001 0.000 0.197 90 E C 2.140 178.740 176.600 0.001 0.000 1.004 90 E CA 1.304 57.702 56.400 -0.003 0.000 0.805 90 E CB -0.356 29.376 29.700 0.055 0.000 0.744 90 E HN 0.632 nan 8.360 nan 0.000 0.451 91 A N 1.178 123.997 122.820 -0.001 0.000 1.851 91 A HA -0.240 4.080 4.320 0.001 0.000 0.216 91 A C 2.401 179.968 177.584 -0.027 0.000 1.195 91 A CA 2.053 54.095 52.037 0.008 0.000 0.622 91 A CB -0.779 18.221 19.000 0.000 0.000 0.831 91 A HN 0.172 nan 8.150 nan 0.000 0.444 92 S N -0.029 115.632 115.700 -0.064 0.000 2.374 92 S HA -0.175 4.295 4.470 0.001 0.000 0.227 92 S C 1.839 176.356 174.600 -0.139 0.000 1.037 92 S CA 1.626 59.774 58.200 -0.087 0.000 1.024 92 S CB -0.561 62.579 63.200 -0.100 0.000 0.861 92 S HN 0.475 nan 8.310 nan 0.000 0.456 93 L N 0.991 122.065 121.223 -0.248 0.000 2.017 93 L HA -0.167 4.174 4.340 0.001 0.000 0.208 93 L C 2.576 179.225 176.870 -0.368 0.000 1.073 93 L CA 1.514 56.048 54.840 -0.509 0.000 0.745 93 L CB -0.471 40.965 42.059 -1.038 0.000 0.894 93 L HN 0.283 nan 8.230 nan 0.000 0.432 94 K N 0.730 121.080 120.400 -0.083 0.000 2.044 94 K HA -0.225 4.096 4.320 0.001 0.000 0.210 94 K C 2.053 178.728 176.600 0.125 0.000 1.049 94 K CA 1.576 58.005 56.287 0.235 0.000 0.927 94 K CB -0.000 32.646 32.500 0.243 0.000 0.713 94 K HN 0.122 nan 8.250 nan 0.000 0.443 95 K N 0.030 120.457 120.400 0.045 0.000 2.218 95 K HA -0.178 4.143 4.320 0.001 0.000 0.205 95 K C 1.911 178.530 176.600 0.030 0.000 1.046 95 K CA 1.165 57.472 56.287 0.033 0.000 0.933 95 K CB -0.126 32.379 32.500 0.007 0.000 0.728 95 K HN 0.144 nan 8.250 nan 0.000 0.454 96 L N 0.300 121.529 121.223 0.011 0.000 2.341 96 L HA 0.120 4.461 4.340 0.001 0.000 0.214 96 L C 0.477 177.359 176.870 0.020 0.000 1.115 96 L CA 1.268 56.119 54.840 0.018 0.000 0.820 96 L CB 0.505 42.573 42.059 0.016 0.000 0.944 96 L HN 0.027 nan 8.230 nan 0.000 0.452 97 I N -0.643 119.961 120.570 0.055 0.000 2.787 97 I HA 0.160 4.331 4.170 0.001 0.000 0.275 97 I C -1.852 174.402 176.117 0.228 0.000 1.371 97 I CA -0.984 60.356 61.300 0.067 0.000 0.949 97 I CB 1.277 39.171 38.000 -0.176 0.000 1.407 97 I HN -0.121 nan 8.210 nan 0.000 0.557 98 P HA -0.259 nan 4.420 nan 0.000 0.216 98 P C 1.712 179.117 177.300 0.174 0.000 1.154 98 P CA 1.663 64.860 63.100 0.161 0.000 0.865 98 P CB 0.348 32.111 31.700 0.105 0.000 0.789 99 A N -2.270 120.671 122.820 0.201 0.000 1.978 99 A HA -0.153 4.167 4.320 0.001 0.000 0.220 99 A C 0.723 178.334 177.584 0.046 0.000 1.170 99 A CA 1.079 53.195 52.037 0.131 0.000 0.636 99 A CB -1.317 17.789 19.000 0.177 0.000 0.810 99 A HN 0.187 nan 8.150 nan 0.000 0.448 100 W N -0.833 120.447 121.300 -0.034 0.000 2.359 100 W HA 0.579 5.239 4.660 0.001 0.000 0.344 100 W C 0.255 176.647 176.519 -0.211 0.000 1.170 100 W CA -0.543 56.692 57.345 -0.183 0.000 1.296 100 W CB 0.539 29.758 29.460 -0.403 0.000 1.197 100 W HN 0.157 nan 8.180 nan 0.000 0.618 101 E N 1.531 121.680 120.200 -0.086 0.000 2.165 101 E HA 0.452 4.802 4.350 0.001 0.000 0.266 101 E C -1.674 174.858 176.600 -0.115 0.000 0.889 101 E CA -0.531 55.858 56.400 -0.018 0.000 0.756 101 E CB 0.386 30.083 29.700 -0.005 0.000 1.131 101 E HN 0.141 nan 8.360 nan 0.000 0.411 102 F N 1.914 121.971 119.950 0.178 0.000 2.432 102 F HA 0.572 5.100 4.527 0.001 0.000 0.329 102 F C 0.296 176.133 175.800 0.063 0.000 1.076 102 F CA -0.696 57.403 58.000 0.164 0.000 1.018 102 F CB 2.348 41.444 39.000 0.161 0.000 1.201 102 F HN 0.220 nan 8.300 nan 0.000 0.489 103 T N 3.985 118.647 114.554 0.180 0.000 2.985 103 T HA 0.410 4.761 4.350 0.001 0.000 0.315 103 T C -0.660 173.962 174.700 -0.131 0.000 1.001 103 T CA -0.435 61.688 62.100 0.038 0.000 1.016 103 T CB 0.520 69.416 68.868 0.047 0.000 0.993 103 T HN 0.158 nan 8.240 nan 0.000 0.454 104 I N 4.250 124.710 120.570 -0.183 0.000 2.352 104 I HA 0.370 4.541 4.170 0.001 0.000 0.290 104 I C 0.261 176.299 176.117 -0.131 0.000 1.036 104 I CA -0.788 60.323 61.300 -0.315 0.000 1.336 104 I CB 0.516 38.374 38.000 -0.237 0.000 1.407 104 I HN 0.606 nan 8.210 nan 0.000 0.497 105 I N 8.197 128.707 120.570 -0.101 0.000 2.339 105 I HA 0.294 4.465 4.170 0.001 0.000 0.290 105 I C -2.206 173.938 176.117 0.046 0.000 0.994 105 I CA -1.976 59.321 61.300 -0.005 0.000 1.191 105 I CB 1.381 39.395 38.000 0.024 0.000 1.343 105 I HN 0.243 nan 8.210 nan 0.000 0.458 106 P HA -0.111 nan 4.420 nan 0.000 0.264 106 P C -0.097 177.261 177.300 0.096 0.000 1.183 106 P CA 0.275 63.416 63.100 0.068 0.000 0.763 106 P CB 0.399 32.121 31.700 0.036 0.000 0.807 107 Y N 3.994 124.281 120.300 -0.022 0.000 2.243 107 Y HA -0.110 4.440 4.550 0.001 0.000 0.293 107 Y C 0.874 176.760 175.900 -0.023 0.000 1.124 107 Y CA 1.147 59.228 58.100 -0.032 0.000 1.159 107 Y CB -0.035 38.373 38.460 -0.088 0.000 1.008 107 Y HN 0.383 nan 8.280 nan 0.000 0.527 115 D N 0.097 120.494 120.400 -0.006 0.000 2.964 115 D HA 0.449 5.089 4.640 0.001 0.000 0.234 115 D C 0.867 177.163 176.300 -0.007 0.000 1.223 115 D CA -0.434 53.563 54.000 -0.005 0.000 0.889 115 D CB 1.341 42.139 40.800 -0.003 0.000 1.609 115 D HN 0.443 nan 8.370 nan 0.000 0.523 116 I N 1.512 122.077 120.570 -0.008 0.000 2.065 116 I HA -0.379 3.791 4.170 0.001 0.000 0.236 116 I C 2.563 178.674 176.117 -0.011 0.000 1.028 116 I CA 2.235 63.529 61.300 -0.011 0.000 1.299 116 I CB -0.879 37.114 38.000 -0.012 0.000 1.015 116 I HN 0.602 nan 8.210 nan 0.000 0.396 117 T N -1.238 113.310 114.554 -0.010 0.000 2.751 117 T HA -0.259 4.091 4.350 0.001 0.000 0.268 117 T C 1.318 176.013 174.700 -0.008 0.000 1.045 117 T CA 2.057 64.151 62.100 -0.010 0.000 1.142 117 T CB -0.673 68.190 68.868 -0.008 0.000 0.851 117 T HN 0.333 nan 8.240 nan 0.000 0.474 118 D N 1.425 121.822 120.400 -0.006 0.000 2.110 118 D HA 0.125 4.765 4.640 0.001 0.000 0.202 118 D C 2.230 178.527 176.300 -0.005 0.000 0.975 118 D CA 0.793 54.791 54.000 -0.004 0.000 0.839 118 D CB -0.512 40.286 40.800 -0.003 0.000 0.996 118 D HN 0.430 nan 8.370 nan 0.000 0.464 119 I N 0.885 121.451 120.570 -0.007 0.000 2.145 119 I HA -0.280 3.890 4.170 0.001 0.000 0.244 119 I C 2.324 178.436 176.117 -0.008 0.000 1.075 119 I CA 0.844 62.139 61.300 -0.008 0.000 1.332 119 I CB -0.416 37.578 38.000 -0.010 0.000 1.033 119 I HN -0.087 nan 8.210 nan 0.000 0.410 120 V N 1.134 121.040 119.914 -0.013 0.000 2.223 120 V HA -0.303 3.817 4.120 0.001 0.000 0.244 120 V C 2.664 178.751 176.094 -0.012 0.000 1.045 120 V CA 2.362 64.651 62.300 -0.019 0.000 1.000 120 V CB -1.174 30.634 31.823 -0.025 0.000 0.635 120 V HN 0.617 nan 8.190 nan 0.000 0.445 121 S N 0.003 115.698 115.700 -0.007 0.000 2.392 121 S HA -0.302 4.168 4.470 0.001 0.000 0.232 121 S C 2.128 176.734 174.600 0.011 0.000 1.041 121 S CA 2.063 60.264 58.200 0.002 0.000 1.026 121 S CB -0.859 62.342 63.200 0.003 0.000 0.845 121 S HN 0.538 nan 8.310 nan 0.000 0.465 122 S N 1.384 117.089 115.700 0.009 0.000 2.368 122 S HA 0.084 4.555 4.470 0.001 0.000 0.224 122 S C 1.841 176.456 174.600 0.025 0.000 1.029 122 S CA 1.076 59.285 58.200 0.014 0.000 0.988 122 S CB -0.595 62.608 63.200 0.006 0.000 0.838 122 S HN 0.590 nan 8.310 nan 0.000 0.462 123 L N 1.080 122.316 121.223 0.021 0.000 2.056 123 L HA -0.082 4.258 4.340 0.001 0.000 0.207 123 L C 2.886 179.797 176.870 0.068 0.000 1.078 123 L CA 1.570 56.432 54.840 0.036 0.000 0.749 123 L CB -0.663 41.401 42.059 0.009 0.000 0.901 123 L HN 0.373 nan 8.230 nan 0.000 0.433 124 Q N 0.408 120.230 119.800 0.037 0.000 2.135 124 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 124 Q C 2.009 178.083 176.000 0.123 0.000 0.981 124 Q CA 1.753 57.591 55.803 0.058 0.000 0.856 124 Q CB -0.346 28.400 28.738 0.013 0.000 0.902 124 Q HN 0.310 nan 8.270 nan 0.000 0.425 125 L N 0.209 121.481 121.223 0.081 0.000 2.005 125 L HA -0.164 4.177 4.340 0.001 0.000 0.207 125 L C 2.229 179.148 176.870 0.082 0.000 1.072 125 L CA 1.999 56.881 54.840 0.070 0.000 0.744 125 L CB -0.701 41.384 42.059 0.042 0.000 0.895 125 L HN 0.324 nan 8.230 nan 0.000 0.433 126 Q N -1.697 118.152 119.800 0.083 0.000 2.096 126 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 126 Q C 2.224 178.284 176.000 0.100 0.000 0.982 126 Q CA 1.958 57.805 55.803 0.073 0.000 0.850 126 Q CB -0.512 28.266 28.738 0.067 0.000 0.901 126 Q HN 0.459 nan 8.270 nan 0.000 0.422 127 F N 2.040 121.987 119.950 -0.004 0.000 2.147 127 F HA -0.258 4.269 4.527 0.001 0.000 0.301 127 F C 1.734 177.532 175.800 -0.003 0.000 1.084 127 F CA 1.857 59.855 58.000 -0.004 0.000 1.268 127 F CB 0.048 39.046 39.000 -0.003 0.000 1.009 127 F HN 0.070 nan 8.300 nan 0.000 0.486 128 E N -0.623 119.607 120.200 0.050 0.000 2.076 128 E HA -0.076 4.275 4.350 0.001 0.000 0.190 128 E C 1.552 178.106 176.600 -0.076 0.000 0.979 128 E CA 0.685 57.062 56.400 -0.039 0.000 0.807 128 E CB -0.407 29.326 29.700 0.055 0.000 0.761 128 E HN 0.268 nan 8.360 nan 0.000 0.454 138 S N -0.975 114.743 115.700 0.029 0.000 2.414 138 S HA -0.060 4.410 4.470 0.001 0.000 0.227 138 S C 1.770 176.412 174.600 0.070 0.000 1.022 138 S CA 1.207 59.424 58.200 0.028 0.000 0.958 138 S CB -0.752 62.456 63.200 0.013 0.000 0.797 138 S HN 0.533 nan 8.310 nan 0.000 0.493 139 H N 1.208 120.255 119.070 -0.037 0.000 2.326 139 H HA -0.016 4.540 4.556 0.001 0.000 0.301 139 H C 2.086 177.379 175.328 -0.058 0.000 1.081 139 H CA 1.276 57.299 56.048 -0.042 0.000 1.334 139 H CB -0.074 29.667 29.762 -0.035 0.000 1.385 139 H HN 0.443 nan 8.280 nan 0.000 0.504 140 S N 0.572 116.252 115.700 -0.034 0.000 2.359 140 S HA -0.147 4.324 4.470 0.001 0.000 0.224 140 S C 1.931 176.455 174.600 -0.126 0.000 1.035 140 S CA 1.309 59.420 58.200 -0.149 0.000 1.018 140 S CB -0.107 63.012 63.200 -0.136 0.000 0.876 140 S HN 0.428 nan 8.310 nan 0.000 0.448 141 K N 1.021 121.373 120.400 -0.080 0.000 2.097 141 K HA -0.100 4.221 4.320 0.001 0.000 0.206 141 K C 2.271 178.837 176.600 -0.057 0.000 1.049 141 K CA 1.042 57.278 56.287 -0.085 0.000 0.933 141 K CB -0.157 32.311 32.500 -0.053 0.000 0.717 141 K HN 0.247 nan 8.250 nan 0.000 0.442 142 K N 0.502 120.897 120.400 -0.009 0.000 2.026 142 K HA -0.093 4.227 4.320 0.001 0.000 0.208 142 K C 2.145 178.744 176.600 -0.001 0.000 1.048 142 K CA 1.133 57.428 56.287 0.013 0.000 0.929 142 K CB 0.100 32.636 32.500 0.061 0.000 0.713 142 K HN -0.018 nan 8.250 nan 0.000 0.439 143 M N 0.777 120.370 119.600 -0.012 0.000 2.213 143 M HA -0.142 4.338 4.480 0.001 0.000 0.263 143 M C 2.161 178.395 176.300 -0.110 0.000 1.062 143 M CA 1.008 56.269 55.300 -0.065 0.000 1.105 143 M CB -0.907 31.597 32.600 -0.160 0.000 1.385 143 M HN 0.235 nan 8.290 nan 0.000 0.417 144 L N 0.663 121.803 121.223 -0.138 0.000 2.072 144 L HA -0.110 4.230 4.340 0.001 0.000 0.205 144 L C 2.345 179.155 176.870 -0.099 0.000 1.079 144 L CA 1.909 56.654 54.840 -0.158 0.000 0.752 144 L CB -0.853 41.089 42.059 -0.196 0.000 0.906 144 L HN 0.240 nan 8.230 nan 0.000 0.436 145 K N -0.536 119.824 120.400 -0.068 0.000 2.103 145 K HA -0.173 4.148 4.320 0.001 0.000 0.207 145 K C 1.914 178.496 176.600 -0.029 0.000 1.048 145 K CA 1.324 57.588 56.287 -0.038 0.000 0.930 145 K CB -0.170 32.315 32.500 -0.024 0.000 0.716 145 K HN 0.469 nan 8.250 nan 0.000 0.444 146 A N 1.624 124.426 122.820 -0.029 0.000 1.841 146 A HA -0.162 4.158 4.320 0.001 0.000 0.214 146 A C 2.056 179.627 177.584 -0.022 0.000 1.195 146 A CA 1.453 53.482 52.037 -0.013 0.000 0.611 146 A CB -0.850 18.148 19.000 -0.003 0.000 0.835 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 L N -0.151 121.038 121.223 -0.057 0.000 2.064 147 L HA -0.228 4.113 4.340 0.001 0.000 0.216 147 L C 2.153 178.972 176.870 -0.085 0.000 1.077 147 L CA 2.148 56.929 54.840 -0.099 0.000 0.766 147 L CB -0.581 41.357 42.059 -0.202 0.000 0.890 147 L HN 0.420 nan 8.230 nan 0.000 0.435 148 L N -1.293 119.893 121.223 -0.061 0.000 2.102 148 L HA -0.007 4.334 4.340 0.001 0.000 0.202 148 L C 1.556 178.428 176.870 0.003 0.000 1.076 148 L CA 0.827 55.650 54.840 -0.027 0.000 0.761 148 L CB -0.540 41.511 42.059 -0.013 0.000 0.921 148 L HN 0.062 nan 8.230 nan 0.000 0.444 149 S N 0.970 116.672 115.700 0.003 0.000 3.544 149 S HA 0.156 4.626 4.470 0.001 0.000 0.227 149 S C -0.387 174.226 174.600 0.021 0.000 1.387 149 S CA 0.193 58.402 58.200 0.015 0.000 1.182 149 S CB -0.743 62.464 63.200 0.010 0.000 1.243 149 S HN 0.299 nan 8.310 nan 0.000 0.467 150 E N -0.598 119.619 120.200 0.029 0.000 2.343 150 E HA 0.340 4.690 4.350 0.001 0.000 0.286 150 E C 0.941 177.572 176.600 0.051 0.000 0.915 150 E CA -0.606 55.817 56.400 0.039 0.000 0.784 150 E CB 1.165 30.893 29.700 0.045 0.000 1.251 150 E HN 0.174 nan 8.360 nan 0.000 0.407 151 G N 3.158 111.989 108.800 0.051 0.000 3.260 151 G HA2 -0.422 3.539 3.960 0.001 0.000 0.350 151 G HA3 -0.422 3.539 3.960 0.001 0.000 0.350 151 G C 0.407 175.348 174.900 0.069 0.000 1.902 151 G CA 1.373 46.507 45.100 0.057 0.000 2.102 151 G HN 0.609 nan 8.290 nan 0.000 0.906 152 E N 1.655 121.903 120.200 0.080 0.000 2.417 152 E HA 0.363 4.713 4.350 0.001 0.000 0.261 152 E C 0.878 177.526 176.600 0.079 0.000 1.000 152 E CA 0.168 56.623 56.400 0.092 0.000 0.919 152 E CB 0.560 30.335 29.700 0.124 0.000 0.955 152 E HN 0.555 nan 8.360 nan 0.000 0.455 153 S N 3.527 119.285 115.700 0.097 0.000 2.624 153 S HA 0.135 4.605 4.470 0.001 0.000 0.263 153 S C 1.438 176.079 174.600 0.069 0.000 1.287 153 S CA -0.891 57.376 58.200 0.111 0.000 0.990 153 S CB 0.727 64.024 63.200 0.162 0.000 0.950 153 S HN 0.428 nan 8.310 nan 0.000 0.561 154 I N -0.350 120.248 120.570 0.047 0.000 2.151 154 I HA -0.168 4.003 4.170 0.001 0.000 0.243 154 I C 2.118 178.083 176.117 -0.254 0.000 1.080 154 I CA 1.532 62.758 61.300 -0.124 0.000 1.339 154 I CB -1.366 36.543 38.000 -0.151 0.000 1.039 154 I HN 0.786 nan 8.210 nan 0.000 0.409 155 W N 1.492 122.713 121.300 -0.132 0.000 2.374 155 W HA -0.157 4.503 4.660 0.001 0.000 0.288 155 W C 2.619 179.098 176.519 -0.066 0.000 1.218 155 W CA 0.779 58.041 57.345 -0.138 0.000 1.245 155 W CB -0.194 29.217 29.460 -0.081 0.000 1.126 155 W HN 0.207 nan 8.180 nan 0.000 0.545 156 E N 0.164 120.483 120.200 0.198 0.000 2.072 156 E HA -0.212 4.138 4.350 0.001 0.000 0.191 156 E C 1.947 178.628 176.600 0.136 0.000 0.985 156 E CA 1.485 57.980 56.400 0.159 0.000 0.801 156 E CB -0.435 29.347 29.700 0.136 0.000 0.750 156 E HN 0.332 nan 8.360 nan 0.000 0.452 157 I N 1.061 121.673 120.570 0.069 0.000 2.286 157 I HA -0.243 3.928 4.170 0.001 0.000 0.248 157 I C 2.372 178.510 176.117 0.036 0.000 1.115 157 I CA 1.066 62.389 61.300 0.038 0.000 1.392 157 I CB -0.485 37.412 38.000 -0.172 0.000 1.065 157 I HN 0.095 nan 8.210 nan 0.000 0.418 158 T N 0.064 114.584 114.554 -0.056 0.000 2.708 158 T HA -0.253 4.098 4.350 0.001 0.000 0.266 158 T C 1.808 176.613 174.700 0.175 0.000 1.037 158 T CA 1.816 63.916 62.100 -0.001 0.000 1.146 158 T CB -0.281 68.329 68.868 -0.431 0.000 0.865 158 T HN 0.458 nan 8.240 nan 0.000 0.435 159 E N 1.011 121.320 120.200 0.181 0.000 2.077 159 E HA -0.198 4.152 4.350 0.001 0.000 0.193 159 E C 2.225 178.907 176.600 0.137 0.000 0.989 159 E CA 1.294 57.809 56.400 0.192 0.000 0.800 159 E CB -0.077 29.738 29.700 0.192 0.000 0.746 159 E HN 0.390 nan 8.360 nan 0.000 0.452 160 K N 0.339 120.814 120.400 0.126 0.000 2.032 160 K HA -0.149 4.172 4.320 0.001 0.000 0.209 160 K C 2.125 178.726 176.600 0.001 0.000 1.048 160 K CA 1.759 58.098 56.287 0.087 0.000 0.927 160 K CB -0.145 32.449 32.500 0.156 0.000 0.712 160 K HN 0.195 nan 8.250 nan 0.000 0.441 161 I N 0.616 121.172 120.570 -0.025 0.000 2.179 161 I HA -0.269 3.902 4.170 0.001 0.000 0.242 161 I C 2.217 178.150 176.117 -0.306 0.000 1.088 161 I CA 0.578 61.696 61.300 -0.304 0.000 1.357 161 I CB -0.276 37.365 38.000 -0.599 0.000 1.051 161 I HN 0.204 nan 8.210 nan 0.000 0.409 162 L N 1.245 122.419 121.223 -0.082 0.000 2.043 162 L HA -0.269 4.072 4.340 0.001 0.000 0.212 162 L C 2.015 179.027 176.870 0.237 0.000 1.075 162 L CA 2.053 57.016 54.840 0.205 0.000 0.752 162 L CB -1.036 41.172 42.059 0.248 0.000 0.891 162 L HN 0.287 nan 8.230 nan 0.000 0.432 163 N N -1.344 117.420 118.700 0.106 0.000 2.188 163 N HA -0.166 4.574 4.740 0.001 0.000 0.184 163 N C 1.778 177.286 175.510 -0.004 0.000 1.018 163 N CA 1.148 54.250 53.050 0.087 0.000 0.858 163 N CB -0.148 38.389 38.487 0.083 0.000 0.989 163 N HN 0.474 nan 8.380 nan 0.000 0.426 164 S N 0.564 116.150 115.700 -0.190 0.000 2.462 164 S HA -0.146 4.324 4.470 0.001 0.000 0.243 164 S C 1.382 175.765 174.600 -0.361 0.000 1.003 164 S CA 1.022 59.012 58.200 -0.350 0.000 0.970 164 S CB -0.652 62.184 63.200 -0.606 0.000 0.762 164 S HN 0.308 nan 8.310 nan 0.000 0.510 165 F N 1.145 121.097 119.950 0.004 0.000 2.656 165 F HA 0.341 4.868 4.527 0.001 0.000 0.291 165 F C 2.398 178.223 175.800 0.041 0.000 1.122 165 F CA 0.179 58.227 58.000 0.080 0.000 1.427 165 F CB -0.418 38.706 39.000 0.208 0.000 1.125 165 F HN 0.150 nan 8.300 nan 0.000 0.583 166 E N 0.606 120.869 120.200 0.104 0.000 2.164 166 E HA -0.266 4.084 4.350 0.001 0.000 0.206 166 E C 1.187 177.467 176.600 -0.533 0.000 1.032 166 E CA 2.291 58.536 56.400 -0.258 0.000 0.832 166 E CB -0.333 29.088 29.700 -0.466 0.000 0.742 166 E HN 0.553 nan 8.360 nan 0.000 0.460 167 Y N -2.059 118.309 120.300 0.114 0.000 2.589 167 Y HA 0.154 4.705 4.550 0.001 0.000 0.271 167 Y C 2.290 178.239 175.900 0.081 0.000 1.107 167 Y CA 0.744 58.892 58.100 0.080 0.000 1.273 167 Y CB -0.424 38.063 38.460 0.044 0.000 1.266 167 Y HN 0.133 nan 8.280 nan 0.000 0.504 168 T N -1.699 112.979 114.554 0.207 0.000 2.946 168 T HA -0.062 4.289 4.350 0.001 0.000 0.271 168 T C 0.899 175.711 174.700 0.187 0.000 1.104 168 T CA 0.668 62.860 62.100 0.154 0.000 1.114 168 T CB -0.549 68.373 68.868 0.089 0.000 0.867 168 T HN 0.032 nan 8.240 nan 0.000 0.513 169 S N 1.227 117.067 115.700 0.233 0.000 2.564 169 S HA 0.326 4.796 4.470 0.001 0.000 0.278 169 S C 1.093 175.795 174.600 0.170 0.000 1.333 169 S CA -0.779 57.584 58.200 0.271 0.000 1.048 169 S CB 1.621 64.987 63.200 0.277 0.000 0.900 169 S HN 0.473 nan 8.310 nan 0.000 0.505 170 R N 0.766 121.381 120.500 0.191 0.000 2.161 170 R HA 0.126 4.466 4.340 0.001 0.000 0.213 170 R C -0.705 175.439 176.300 -0.260 0.000 1.055 170 R CA 0.995 57.087 56.100 -0.013 0.000 0.996 170 R CB 0.147 30.472 30.300 0.041 0.000 0.901 170 R HN 0.548 nan 8.270 nan 0.000 0.456 171 F N -2.516 117.460 119.950 0.043 0.000 2.620 171 F HA 0.319 4.846 4.527 0.001 0.000 0.320 171 F C 1.229 177.028 175.800 -0.001 0.000 1.069 171 F CA -0.970 57.040 58.000 0.018 0.000 0.953 171 F CB 1.729 40.732 39.000 0.005 0.000 1.322 171 F HN -0.320 nan 8.300 nan 0.000 0.479 172 T N -0.499 114.174 114.554 0.199 0.000 2.857 172 T HA -0.122 4.228 4.350 0.001 0.000 0.266 172 T C 1.974 176.719 174.700 0.075 0.000 1.048 172 T CA 1.348 63.510 62.100 0.103 0.000 1.139 172 T CB -0.093 68.819 68.868 0.074 0.000 0.874 172 T HN 0.490 nan 8.240 nan 0.000 0.455 173 K N 0.862 121.313 120.400 0.084 0.000 2.002 173 K HA -0.164 4.157 4.320 0.001 0.000 0.209 173 K C 2.561 179.120 176.600 -0.069 0.000 1.048 173 K CA 1.909 58.204 56.287 0.014 0.000 0.930 173 K CB -0.332 32.157 32.500 -0.019 0.000 0.714 173 K HN 0.487 nan 8.250 nan 0.000 0.438 174 T N -0.528 113.949 114.554 -0.128 0.000 2.746 174 T HA -0.166 4.184 4.350 0.001 0.000 0.267 174 T C 1.919 176.210 174.700 -0.682 0.000 1.039 174 T CA 1.369 63.176 62.100 -0.489 0.000 1.142 174 T CB -0.233 68.426 68.868 -0.348 0.000 0.866 174 T HN 0.242 nan 8.240 nan 0.000 0.444 175 K N 0.761 121.040 120.400 -0.201 0.000 2.032 175 K HA -0.150 4.171 4.320 0.001 0.000 0.209 175 K C 2.531 179.136 176.600 0.008 0.000 1.048 175 K CA 1.814 58.090 56.287 -0.018 0.000 0.927 175 K CB -0.659 31.887 32.500 0.078 0.000 0.712 175 K HN 0.342 nan 8.250 nan 0.000 0.441 176 T N 1.948 116.520 114.554 0.029 0.000 2.684 176 T HA -0.138 4.212 4.350 0.001 0.000 0.267 176 T C 1.844 176.654 174.700 0.182 0.000 1.036 176 T CA 1.472 63.646 62.100 0.125 0.000 1.148 176 T CB -0.136 68.792 68.868 0.101 0.000 0.863 176 T HN 0.161 nan 8.240 nan 0.000 0.436 177 L N -0.455 120.810 121.223 0.071 0.000 1.994 177 L HA -0.118 4.222 4.340 0.001 0.000 0.208 177 L C 2.529 179.465 176.870 0.109 0.000 1.071 177 L CA 1.458 56.376 54.840 0.130 0.000 0.745 177 L CB -0.688 41.392 42.059 0.036 0.000 0.892 177 L HN 0.275 nan 8.230 nan 0.000 0.431 178 Y N 0.634 120.911 120.300 -0.038 0.000 2.081 178 Y HA -0.305 4.245 4.550 0.001 0.000 0.280 178 Y C 2.801 178.542 175.900 -0.265 0.000 1.163 178 Y CA 1.068 58.999 58.100 -0.281 0.000 1.135 178 Y CB -1.215 36.780 38.460 -0.776 0.000 0.970 178 Y HN 0.276 nan 8.280 nan 0.000 0.498 179 Q N -1.272 118.566 119.800 0.062 0.000 2.084 179 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 179 Q C 2.213 178.338 176.000 0.209 0.000 0.978 179 Q CA 1.765 57.699 55.803 0.219 0.000 0.844 179 Q CB -0.644 28.352 28.738 0.430 0.000 0.898 179 Q HN 0.463 nan 8.270 nan 0.000 0.426 180 F N 1.747 121.766 119.950 0.115 0.000 2.051 180 F HA -0.238 4.289 4.527 0.001 0.000 0.296 180 F C 1.984 177.744 175.800 -0.066 0.000 1.122 180 F CA 1.159 59.177 58.000 0.030 0.000 1.201 180 F CB -0.590 38.362 39.000 -0.080 0.000 0.978 180 F HN 0.052 nan 8.300 nan 0.000 0.472 181 L N 0.114 121.161 121.223 -0.293 0.000 1.990 181 L HA -0.230 4.110 4.340 0.001 0.000 0.213 181 L C 2.300 178.975 176.870 -0.326 0.000 1.072 181 L CA 2.197 56.776 54.840 -0.436 0.000 0.755 181 L CB -1.661 40.150 42.059 -0.413 0.000 0.889 181 L HN 0.324 nan 8.230 nan 0.000 0.432 182 F N -0.460 119.346 119.950 -0.240 0.000 2.069 182 F HA -0.251 4.276 4.527 0.001 0.000 0.298 182 F C 2.226 178.000 175.800 -0.044 0.000 1.113 182 F CA 2.049 60.042 58.000 -0.012 0.000 1.214 182 F CB -0.751 38.369 39.000 0.199 0.000 0.978 182 F HN 0.187 nan 8.300 nan 0.000 0.474 183 L N 0.781 121.803 121.223 -0.335 0.000 2.083 183 L HA -0.025 4.315 4.340 0.001 0.000 0.209 183 L C 2.420 179.094 176.870 -0.326 0.000 1.083 183 L CA 1.990 56.601 54.840 -0.382 0.000 0.752 183 L CB -1.523 40.386 42.059 -0.250 0.000 0.899 183 L HN 0.231 nan 8.230 nan 0.000 0.433 184 A N -1.057 121.523 122.820 -0.400 0.000 1.877 184 A HA -0.235 4.085 4.320 0.001 0.000 0.216 184 A C 2.377 179.747 177.584 -0.357 0.000 1.186 184 A CA 2.535 54.329 52.037 -0.405 0.000 0.620 184 A CB -1.388 17.211 19.000 -0.667 0.000 0.822 184 A HN 0.607 nan 8.150 nan 0.000 0.443 185 T N -2.797 111.550 114.554 -0.344 0.000 2.720 185 T HA -0.211 4.140 4.350 0.001 0.000 0.268 185 T C 1.730 176.279 174.700 -0.252 0.000 1.037 185 T CA 1.675 63.613 62.100 -0.269 0.000 1.144 185 T CB -0.576 68.182 68.868 -0.183 0.000 0.864 185 T HN 0.364 nan 8.240 nan 0.000 0.444 186 F N 2.413 122.075 119.950 -0.481 0.000 2.075 186 F HA 0.055 4.583 4.527 0.001 0.000 0.297 186 F C 2.057 177.689 175.800 -0.281 0.000 1.113 186 F CA 0.620 58.355 58.000 -0.443 0.000 1.218 186 F CB -0.592 37.997 39.000 -0.685 0.000 0.984 186 F HN 0.008 nan 8.300 nan 0.000 0.472 187 I N 1.114 121.415 120.570 -0.448 0.000 2.194 187 I HA -0.339 3.832 4.170 0.001 0.000 0.246 187 I C 1.725 177.744 176.117 -0.163 0.000 1.093 187 I CA 1.579 62.682 61.300 -0.327 0.000 1.355 187 I CB -1.458 36.451 38.000 -0.153 0.000 1.046 187 I HN 0.352 nan 8.210 nan 0.000 0.413 188 N N -0.661 117.915 118.700 -0.207 0.000 2.280 188 N HA -0.025 4.715 4.740 0.001 0.000 0.192 188 N C 0.979 176.339 175.510 -0.251 0.000 1.109 188 N CA 0.344 53.292 53.050 -0.170 0.000 0.855 188 N CB 0.375 38.753 38.487 -0.183 0.000 0.974 188 N HN 0.364 nan 8.380 nan 0.000 0.482 189 C N 1.402 120.535 119.300 -0.279 0.000 4.365 189 C HA -0.136 4.325 4.460 0.001 0.000 0.299 189 C C 0.971 175.790 174.990 -0.286 0.000 1.409 189 C CA 0.058 58.918 59.018 -0.264 0.000 2.007 189 C CB -2.153 25.431 27.740 -0.260 0.000 1.264 189 C HN 0.513 nan 8.230 nan 0.000 0.777 190 G N 0.398 109.034 108.800 -0.274 0.000 2.509 190 G HA2 0.717 4.677 3.960 0.001 0.000 0.328 190 G HA3 0.717 4.677 3.960 0.001 0.000 0.328 190 G C -0.254 174.477 174.900 -0.283 0.000 1.194 190 G CA -0.804 44.130 45.100 -0.278 0.000 0.967 190 G HN 0.742 nan 8.290 nan 0.000 0.488 191 R N -0.737 119.599 120.500 -0.272 0.000 2.574 191 R HA 0.301 4.642 4.340 0.001 0.000 0.266 191 R C 1.102 177.327 176.300 -0.125 0.000 1.157 191 R CA -0.667 55.273 56.100 -0.268 0.000 1.187 191 R CB 0.438 30.631 30.300 -0.180 0.000 1.179 191 R HN 0.455 nan 8.270 nan 0.000 0.600 192 F N 1.648 121.505 119.950 -0.155 0.000 2.046 192 F HA -0.261 4.266 4.527 0.001 0.000 0.297 192 F C 2.237 177.985 175.800 -0.088 0.000 1.123 192 F CA 2.259 60.198 58.000 -0.103 0.000 1.199 192 F CB -0.713 38.275 39.000 -0.021 0.000 0.972 192 F HN 0.575 nan 8.300 nan 0.000 0.474 193 S N -0.180 115.335 115.700 -0.310 0.000 2.402 193 S HA -0.250 4.220 4.470 0.001 0.000 0.233 193 S C 1.714 176.127 174.600 -0.312 0.000 1.030 193 S CA 1.491 59.459 58.200 -0.387 0.000 1.003 193 S CB -0.969 62.152 63.200 -0.133 0.000 0.813 193 S HN 0.515 nan 8.310 nan 0.000 0.477 194 D N 1.362 121.617 120.400 -0.243 0.000 2.218 194 D HA -0.002 4.639 4.640 0.001 0.000 0.204 194 D C 1.793 177.954 176.300 -0.231 0.000 0.976 194 D CA 0.844 54.713 54.000 -0.218 0.000 0.853 194 D CB -0.112 40.559 40.800 -0.215 0.000 0.939 194 D HN 0.408 nan 8.370 nan 0.000 0.481 195 I N 0.501 120.904 120.570 -0.278 0.000 2.628 195 I HA -0.072 4.098 4.170 0.001 0.000 0.255 195 I C 2.279 178.264 176.117 -0.220 0.000 1.119 195 I CA 0.456 61.615 61.300 -0.236 0.000 1.448 195 I CB -0.801 37.039 38.000 -0.267 0.000 1.133 195 I HN -0.055 nan 8.210 nan 0.000 0.438 196 K N 1.684 121.831 120.400 -0.422 0.000 2.057 196 K HA -0.157 4.163 4.320 0.001 0.000 0.207 196 K C 1.300 177.800 176.600 -0.167 0.000 1.049 196 K CA 1.667 57.729 56.287 -0.374 0.000 0.931 196 K CB -0.138 31.882 32.500 -0.800 0.000 0.714 196 K HN 0.349 nan 8.250 nan 0.000 0.440 197 N N 0.465 119.058 118.700 -0.179 0.000 2.434 197 N HA 0.011 4.751 4.740 0.001 0.000 0.196 197 N C -0.569 174.916 175.510 -0.042 0.000 1.183 197 N CA -0.525 52.474 53.050 -0.086 0.000 0.849 197 N CB 0.524 38.951 38.487 -0.100 0.000 0.992 197 N HN -0.082 nan 8.380 nan 0.000 0.460 198 V N 1.411 121.306 119.914 -0.032 0.000 2.673 198 V HA -0.099 4.022 4.120 0.001 0.000 0.303 198 V C 0.383 176.516 176.094 0.065 0.000 1.046 198 V CA 0.226 62.517 62.300 -0.015 0.000 1.126 198 V CB 0.852 32.672 31.823 -0.005 0.000 0.934 198 V HN 0.197 nan 8.190 nan 0.000 0.487 199 D N 7.647 128.073 120.400 0.044 0.000 2.393 199 D HA 0.199 4.840 4.640 0.001 0.000 0.232 199 D C -0.987 175.422 176.300 0.182 0.000 1.192 199 D CA -2.179 51.889 54.000 0.113 0.000 0.882 199 D CB 1.456 42.300 40.800 0.073 0.000 1.038 199 D HN 0.261 nan 8.370 nan 0.000 0.499 200 P HA -0.204 nan 4.420 nan 0.000 0.218 200 P C 0.646 178.182 177.300 0.392 0.000 1.146 200 P CA 1.081 64.447 63.100 0.444 0.000 0.820 200 P CB 0.302 32.248 31.700 0.410 0.000 0.778 201 K N 0.063 120.607 120.400 0.239 0.000 2.525 201 K HA 0.043 4.363 4.320 0.001 0.000 0.192 201 K C 1.759 178.452 176.600 0.155 0.000 1.029 201 K CA 0.888 57.280 56.287 0.176 0.000 1.029 201 K CB -0.144 32.437 32.500 0.134 0.000 0.814 201 K HN 0.242 nan 8.250 nan 0.000 0.503 202 S N -0.235 115.549 115.700 0.140 0.000 2.556 202 S HA 0.136 4.607 4.470 0.001 0.000 0.216 202 S C 0.315 174.918 174.600 0.004 0.000 0.970 202 S CA -0.628 57.598 58.200 0.043 0.000 0.912 202 S CB -0.265 62.922 63.200 -0.022 0.000 0.790 202 S HN -0.011 nan 8.310 nan 0.000 0.504 203 F N 3.113 123.061 119.950 -0.003 0.000 2.578 203 F HA 0.382 4.910 4.527 0.001 0.000 0.376 203 F C 1.009 176.791 175.800 -0.030 0.000 1.085 203 F CA 0.495 58.484 58.000 -0.018 0.000 1.260 203 F CB 0.492 39.475 39.000 -0.027 0.000 1.095 203 F HN 0.075 nan 8.300 nan 0.000 0.573 204 K N 2.982 123.430 120.400 0.079 0.000 2.495 204 K HA 0.614 4.934 4.320 0.001 0.000 0.268 204 K C -1.541 175.048 176.600 -0.019 0.000 1.008 204 K CA -1.047 55.249 56.287 0.015 0.000 0.882 204 K CB 2.218 34.680 32.500 -0.062 0.000 1.443 204 K HN 0.359 nan 8.250 nan 0.000 0.447 205 L N 1.892 123.080 121.223 -0.058 0.000 2.296 205 L HA 0.536 4.876 4.340 0.001 0.000 0.286 205 L C -0.915 175.852 176.870 -0.171 0.000 1.023 205 L CA -1.005 53.748 54.840 -0.145 0.000 0.812 205 L CB 1.623 43.592 42.059 -0.150 0.000 1.223 205 L HN 0.247 nan 8.230 nan 0.000 0.421 206 V N 2.842 122.620 119.914 -0.227 0.000 2.735 206 V HA 0.324 4.444 4.120 0.001 0.000 0.310 206 V C -0.228 175.685 176.094 -0.301 0.000 1.061 206 V CA -0.830 61.337 62.300 -0.221 0.000 0.913 206 V CB 2.106 33.814 31.823 -0.192 0.000 1.005 206 V HN 0.708 nan 8.190 nan 0.000 0.428 207 Q N 2.956 122.595 119.800 -0.269 0.000 2.340 207 Q HA 0.316 4.656 4.340 0.001 0.000 0.249 207 Q C -0.358 175.471 176.000 -0.285 0.000 0.957 207 Q CA -0.083 55.527 55.803 -0.322 0.000 0.882 207 Q CB 0.877 29.479 28.738 -0.227 0.000 1.235 207 Q HN 0.667 nan 8.270 nan 0.000 0.439 208 N N 1.099 119.617 118.700 -0.305 0.000 2.454 208 N HA 0.043 4.784 4.740 0.001 0.000 0.291 208 N C -0.105 175.289 175.510 -0.194 0.000 1.079 208 N CA -0.209 52.706 53.050 -0.226 0.000 0.893 208 N CB 1.235 39.568 38.487 -0.257 0.000 1.512 208 N HN 0.635 nan 8.380 nan 0.000 0.497 209 K N 2.406 122.679 120.400 -0.212 0.000 2.519 209 K HA -0.083 4.237 4.320 0.001 0.000 0.196 209 K C 0.115 176.482 176.600 -0.388 0.000 1.041 209 K CA 1.189 57.288 56.287 -0.314 0.000 0.954 209 K CB -0.024 32.224 32.500 -0.419 0.000 0.774 209 K HN 0.507 nan 8.250 nan 0.000 0.480 210 Y N 0.207 120.431 120.300 -0.127 0.000 2.539 210 Y HA 0.229 4.779 4.550 0.001 0.000 0.284 210 Y C 1.592 177.492 175.900 0.001 0.000 1.134 210 Y CA -0.143 57.872 58.100 -0.141 0.000 1.251 210 Y CB 0.526 38.714 38.460 -0.452 0.000 1.260 210 Y HN -0.130 nan 8.280 nan 0.000 0.528 211 L N -0.976 120.301 121.223 0.089 0.000 2.640 211 L HA 0.405 4.746 4.340 0.001 0.000 0.230 211 L C 1.534 178.361 176.870 -0.071 0.000 1.123 211 L CA 0.569 55.425 54.840 0.027 0.000 0.900 211 L CB 0.059 42.131 42.059 0.020 0.000 1.146 211 L HN 0.455 nan 8.230 nan 0.000 0.484 212 G N 0.994 109.705 108.800 -0.147 0.000 5.347 212 G HA2 -0.298 3.662 3.960 0.001 0.000 0.299 212 G HA3 -0.298 3.662 3.960 0.001 0.000 0.299 212 G C 0.162 174.553 174.900 -0.848 0.000 1.492 212 G CA 0.148 45.024 45.100 -0.373 0.000 0.991 212 G HN 0.333 nan 8.290 nan 0.000 0.749 213 V N -0.137 119.248 119.914 -0.882 0.000 3.078 213 V HA 0.902 5.023 4.120 0.001 0.000 0.311 213 V C -0.063 175.751 176.094 -0.467 0.000 1.138 213 V CA -0.404 61.407 62.300 -0.815 0.000 1.007 213 V CB 1.857 32.997 31.823 -1.139 0.000 1.045 213 V HN 1.839 nan 8.190 nan 0.000 0.432 214 I N -0.273 120.080 120.570 -0.361 0.000 2.969 214 I HA 0.677 4.847 4.170 0.001 0.000 0.307 214 I C -1.000 175.067 176.117 -0.082 0.000 1.149 214 I CA -1.173 60.042 61.300 -0.143 0.000 1.008 214 I CB 2.483 40.363 38.000 -0.200 0.000 1.232 214 I HN 0.638 nan 8.210 nan 0.000 0.435 215 I N 3.050 123.690 120.570 0.117 0.000 2.395 215 I HA 0.303 4.474 4.170 0.001 0.000 0.289 215 I C -0.139 176.028 176.117 0.084 0.000 1.023 215 I CA -0.086 61.312 61.300 0.164 0.000 1.350 215 I CB 1.263 39.494 38.000 0.385 0.000 1.409 215 I HN 0.619 nan 8.210 nan 0.000 0.507 216 Q N 6.560 126.290 119.800 -0.116 0.000 2.353 216 Q HA 0.576 4.917 4.340 0.001 0.000 0.268 216 Q C -1.317 174.385 176.000 -0.496 0.000 1.045 216 Q CA -0.682 54.841 55.803 -0.466 0.000 0.811 216 Q CB 2.423 30.832 28.738 -0.549 0.000 1.305 216 Q HN 0.931 nan 8.270 nan 0.000 0.447 217 C N 1.354 120.274 119.300 -0.632 0.000 3.108 217 C HA 0.903 5.363 4.460 0.001 0.000 0.321 217 C C -1.161 173.642 174.990 -0.312 0.000 1.357 217 C CA -1.085 57.563 59.018 -0.616 0.000 1.562 217 C CB 0.575 27.618 27.740 -1.163 0.000 2.003 217 C HN 0.862 nan 8.230 nan 0.000 0.460 218 L N 1.418 122.523 121.223 -0.197 0.000 2.365 218 L HA 0.868 5.208 4.340 0.001 0.000 0.273 218 L C -0.779 176.013 176.870 -0.130 0.000 1.000 218 L CA -0.322 54.457 54.840 -0.102 0.000 0.819 218 L CB 2.005 44.043 42.059 -0.034 0.000 1.284 218 L HN 0.782 nan 8.230 nan 0.000 0.418 219 V N 3.745 123.565 119.914 -0.157 0.000 2.448 219 V HA 0.510 4.630 4.120 0.001 0.000 0.295 219 V C 0.393 176.410 176.094 -0.129 0.000 1.025 219 V CA -0.278 61.943 62.300 -0.132 0.000 0.859 219 V CB 1.109 32.842 31.823 -0.151 0.000 0.988 219 V HN 0.932 nan 8.190 nan 0.000 0.431 220 T N 1.553 116.053 114.554 -0.091 0.000 3.056 220 T HA 0.065 4.416 4.350 0.001 0.000 0.241 220 T C 0.927 175.586 174.700 -0.068 0.000 1.006 220 T CA 0.264 62.317 62.100 -0.078 0.000 1.115 220 T CB 0.151 68.990 68.868 -0.049 0.000 0.939 220 T HN 0.723 nan 8.240 nan 0.000 0.462 221 E N 3.584 123.748 120.200 -0.060 0.000 2.148 221 E HA 0.105 4.455 4.350 0.001 0.000 0.308 221 E C -0.026 176.532 176.600 -0.070 0.000 1.278 221 E CA -0.339 56.029 56.400 -0.054 0.000 1.368 221 E CB -0.117 29.558 29.700 -0.043 0.000 1.229 221 E HN 0.475 nan 8.360 nan 0.000 0.494 222 T N -1.717 112.792 114.554 -0.076 0.000 2.881 222 T HA 0.171 4.521 4.350 0.001 0.000 0.278 222 T C 1.176 175.841 174.700 -0.059 0.000 0.982 222 T CA -0.785 61.265 62.100 -0.083 0.000 0.989 222 T CB 1.788 70.594 68.868 -0.102 0.000 1.058 222 T HN 0.237 nan 8.240 nan 0.000 0.529 223 K N 0.216 120.586 120.400 -0.051 0.000 2.001 223 K HA -0.169 4.151 4.320 0.001 0.000 0.214 223 K C 2.012 178.600 176.600 -0.020 0.000 1.050 223 K CA 2.138 58.409 56.287 -0.026 0.000 0.934 223 K CB -0.937 31.559 32.500 -0.007 0.000 0.718 223 K HN 0.846 nan 8.250 nan 0.000 0.443 224 T N -1.739 112.800 114.554 -0.025 0.000 3.194 224 T HA 0.100 4.450 4.350 0.001 0.000 0.251 224 T C 0.556 175.244 174.700 -0.021 0.000 1.132 224 T CA 0.559 62.650 62.100 -0.015 0.000 1.028 224 T CB -0.187 68.673 68.868 -0.014 0.000 0.976 224 T HN 0.302 nan 8.240 nan 0.000 0.535 225 S N -0.861 114.821 115.700 -0.032 0.000 3.358 225 S HA -0.131 4.339 4.470 0.001 0.000 0.309 225 S C 0.286 174.861 174.600 -0.041 0.000 1.247 225 S CA 0.657 58.838 58.200 -0.031 0.000 0.961 225 S CB -2.174 61.019 63.200 -0.012 0.000 1.074 225 S HN 0.635 nan 8.310 nan 0.000 0.625 226 V N 2.444 122.325 119.914 -0.056 0.000 2.333 226 V HA 0.349 4.470 4.120 0.001 0.000 0.274 226 V C 0.799 176.832 176.094 -0.101 0.000 1.028 226 V CA -0.469 61.790 62.300 -0.069 0.000 0.851 226 V CB 1.514 33.297 31.823 -0.067 0.000 1.000 226 V HN 0.415 nan 8.190 nan 0.000 0.456 227 S N 5.457 121.091 115.700 -0.110 0.000 2.566 227 S HA 0.412 4.883 4.470 0.001 0.000 0.280 227 S C 0.245 174.715 174.600 -0.217 0.000 1.343 227 S CA -0.197 57.909 58.200 -0.158 0.000 1.036 227 S CB 0.329 63.434 63.200 -0.159 0.000 0.866 227 S HN 0.926 nan 8.310 nan 0.000 0.526 228 R N 0.853 121.192 120.500 -0.269 0.000 2.734 228 R HA 0.517 4.857 4.340 0.001 0.000 0.271 228 R C -1.655 174.425 176.300 -0.367 0.000 1.021 228 R CA -0.977 54.941 56.100 -0.303 0.000 0.893 228 R CB 0.710 30.886 30.300 -0.207 0.000 1.244 228 R HN 0.521 nan 8.270 nan 0.000 0.464 229 H N 0.816 119.797 119.070 -0.148 0.000 2.472 229 H HA 0.480 5.036 4.556 0.001 0.000 0.335 229 H C -0.285 174.829 175.328 -0.358 0.000 1.136 229 H CA -0.566 55.294 56.048 -0.313 0.000 1.264 229 H CB 1.507 31.032 29.762 -0.394 0.000 1.486 229 H HN 0.304 nan 8.280 nan 0.000 0.517 230 I N 3.276 123.599 120.570 -0.412 0.000 2.433 230 I HA 0.200 4.370 4.170 0.001 0.000 0.292 230 I C -0.474 175.254 176.117 -0.647 0.000 1.001 230 I CA -0.651 60.413 61.300 -0.393 0.000 1.119 230 I CB 0.935 38.722 38.000 -0.354 0.000 1.289 230 I HN 0.454 nan 8.210 nan 0.000 0.438 231 Y N 5.321 125.416 120.300 -0.341 0.000 2.621 231 Y HA 0.679 5.230 4.550 0.001 0.000 0.334 231 Y C -0.602 174.917 175.900 -0.635 0.000 1.074 231 Y CA -1.042 56.908 58.100 -0.250 0.000 1.149 231 Y CB 1.753 40.328 38.460 0.192 0.000 1.302 231 Y HN 0.261 nan 8.280 nan 0.000 0.501 232 F N 1.692 121.883 119.950 0.401 0.000 2.588 232 F HA 0.577 5.104 4.527 0.001 0.000 0.314 232 F C -1.147 174.795 175.800 0.237 0.000 1.134 232 F CA -1.032 57.069 58.000 0.167 0.000 0.961 232 F CB 1.661 40.764 39.000 0.171 0.000 1.239 232 F HN 0.350 nan 8.300 nan 0.000 0.448 233 F N -0.581 119.560 119.950 0.319 0.000 2.686 233 F HA 0.660 5.187 4.527 0.001 0.000 0.311 233 F C -0.451 175.471 175.800 0.202 0.000 1.128 233 F CA -1.552 56.570 58.000 0.204 0.000 0.946 233 F CB 1.030 40.131 39.000 0.169 0.000 1.336 233 F HN 0.301 nan 8.300 nan 0.000 0.457 234 S N 0.971 116.872 115.700 0.334 0.000 2.549 234 S HA 0.660 5.131 4.470 0.001 0.000 0.283 234 S C -0.350 174.622 174.600 0.619 0.000 1.320 234 S CA 0.235 58.647 58.200 0.354 0.000 1.058 234 S CB -0.041 63.395 63.200 0.394 0.000 0.882 234 S HN 1.274 nan 8.310 nan 0.000 0.498 235 A N 5.288 128.377 122.820 0.447 0.000 2.393 235 A HA 0.601 4.921 4.320 0.001 0.000 0.306 235 A C -0.133 177.394 177.584 -0.095 0.000 1.050 235 A CA -0.862 51.327 52.037 0.252 0.000 0.724 235 A CB 1.054 20.133 19.000 0.131 0.000 1.248 235 A HN 0.908 nan 8.150 nan 0.000 0.424 236 R N 1.465 121.538 120.500 -0.711 0.000 2.490 236 R HA 0.505 4.846 4.340 0.001 0.000 0.280 236 R C 0.537 176.597 176.300 -0.401 0.000 1.077 236 R CA 1.443 57.105 56.100 -0.731 0.000 1.065 236 R CB 0.469 30.093 30.300 -1.126 0.000 1.003 236 R HN 1.994 nan 8.270 nan 0.000 0.470 237 G N 2.609 111.268 108.800 -0.234 0.000 2.362 237 G HA2 -0.171 3.789 3.960 0.001 0.000 0.517 237 G HA3 -0.171 3.789 3.960 0.001 0.000 0.517 237 G C -0.035 174.818 174.900 -0.079 0.000 1.256 237 G CA -0.420 44.569 45.100 -0.184 0.000 1.027 237 G HN 0.647 nan 8.290 nan 0.000 0.491 238 R N -0.754 119.718 120.500 -0.047 0.000 2.307 238 R HA 0.127 4.467 4.340 0.001 0.000 0.199 238 R C 0.511 176.882 176.300 0.119 0.000 1.000 238 R CA 0.684 56.809 56.100 0.041 0.000 1.023 238 R CB -0.082 30.253 30.300 0.059 0.000 0.908 238 R HN 0.337 nan 8.270 nan 0.000 0.473 239 I N 1.127 121.747 120.570 0.083 0.000 2.390 239 I HA 0.157 4.328 4.170 0.001 0.000 0.283 239 I C -0.801 175.433 176.117 0.195 0.000 1.016 239 I CA -1.225 60.207 61.300 0.220 0.000 1.151 239 I CB 1.266 39.409 38.000 0.239 0.000 1.293 239 I HN -0.178 nan 8.210 nan 0.000 0.458 240 D N 8.822 129.423 120.400 0.336 0.000 2.453 240 D HA 0.422 5.063 4.640 0.001 0.000 0.238 240 D C -1.915 174.607 176.300 0.371 0.000 1.088 240 D CA -2.090 52.084 54.000 0.291 0.000 0.854 240 D CB 2.600 43.570 40.800 0.284 0.000 1.076 240 D HN 0.068 nan 8.370 nan 0.000 0.533 241 P HA -0.173 nan 4.420 nan 0.000 0.216 241 P C 1.728 179.183 177.300 0.259 0.000 1.157 241 P CA 1.049 64.280 63.100 0.218 0.000 0.880 241 P CB 0.270 31.924 31.700 -0.076 0.000 0.791 242 L N -1.392 119.917 121.223 0.144 0.000 2.081 242 L HA -0.183 4.158 4.340 0.001 0.000 0.212 242 L C 2.329 179.276 176.870 0.128 0.000 1.080 242 L CA 1.456 56.330 54.840 0.056 0.000 0.754 242 L CB -1.103 40.816 42.059 -0.234 0.000 0.893 242 L HN -0.079 nan 8.230 nan 0.000 0.433 243 V N -1.223 118.814 119.914 0.205 0.000 2.295 243 V HA -0.305 3.816 4.120 0.001 0.000 0.246 243 V C 2.169 178.271 176.094 0.013 0.000 1.049 243 V CA 1.793 64.154 62.300 0.101 0.000 1.024 243 V CB -0.701 31.142 31.823 0.033 0.000 0.648 243 V HN 0.303 nan 8.190 nan 0.000 0.447 244 Y N -0.648 119.742 120.300 0.151 0.000 2.293 244 Y HA -0.121 4.430 4.550 0.001 0.000 0.291 244 Y C 2.135 178.131 175.900 0.160 0.000 1.137 244 Y CA 1.258 59.473 58.100 0.192 0.000 1.202 244 Y CB -0.377 38.243 38.460 0.266 0.000 0.990 244 Y HN 0.207 nan 8.280 nan 0.000 0.537 245 L N 0.479 121.825 121.223 0.206 0.000 2.056 245 L HA -0.175 4.165 4.340 0.001 0.000 0.207 245 L C 1.848 178.587 176.870 -0.219 0.000 1.078 245 L CA 2.125 56.893 54.840 -0.120 0.000 0.749 245 L CB -0.917 40.975 42.059 -0.279 0.000 0.901 245 L HN 0.198 nan 8.230 nan 0.000 0.433 246 D N -0.884 119.459 120.400 -0.095 0.000 2.092 246 D HA -0.225 4.416 4.640 0.001 0.000 0.193 246 D C 1.946 178.238 176.300 -0.014 0.000 0.994 246 D CA 1.433 55.416 54.000 -0.028 0.000 0.828 246 D CB 0.029 40.878 40.800 0.081 0.000 0.963 246 D HN 0.344 nan 8.370 nan 0.000 0.450 247 E N -0.395 119.797 120.200 -0.013 0.000 2.085 247 E HA -0.173 4.178 4.350 0.001 0.000 0.194 247 E C 1.994 178.582 176.600 -0.021 0.000 0.994 247 E CA 0.525 56.921 56.400 -0.007 0.000 0.801 247 E CB -0.673 29.022 29.700 -0.010 0.000 0.743 247 E HN 0.448 nan 8.360 nan 0.000 0.453 248 F N 1.700 121.518 119.950 -0.220 0.000 2.046 248 F HA -0.192 4.335 4.527 0.001 0.000 0.297 248 F C 2.190 177.801 175.800 -0.316 0.000 1.123 248 F CA 1.393 59.163 58.000 -0.383 0.000 1.199 248 F CB -0.731 37.638 39.000 -1.051 0.000 0.972 248 F HN -0.078 nan 8.300 nan 0.000 0.474 249 L N 0.203 120.899 121.223 -0.879 0.000 2.081 249 L HA -0.221 4.120 4.340 0.001 0.000 0.212 249 L C 2.350 179.141 176.870 -0.132 0.000 1.080 249 L CA 1.564 55.891 54.840 -0.855 0.000 0.754 249 L CB -0.663 40.786 42.059 -1.016 0.000 0.893 249 L HN 0.133 nan 8.230 nan 0.000 0.433 250 R N -0.195 120.287 120.500 -0.029 0.000 2.325 250 R HA 0.038 4.378 4.340 0.001 0.000 0.214 250 R C 0.808 177.102 176.300 -0.009 0.000 0.961 250 R CA 0.134 56.268 56.100 0.057 0.000 1.086 250 R CB -0.006 30.326 30.300 0.053 0.000 1.037 250 R HN 0.454 nan 8.270 nan 0.000 0.493 251 N N -1.193 117.471 118.700 -0.061 0.000 2.104 251 N HA 0.088 4.828 4.740 0.001 0.000 0.227 251 N C -0.273 175.202 175.510 -0.057 0.000 1.321 251 N CA 0.157 53.181 53.050 -0.043 0.000 0.877 251 N CB 1.182 39.659 38.487 -0.016 0.000 1.117 251 N HN -0.103 nan 8.380 nan 0.000 0.486 252 S N 0.327 115.960 115.700 -0.112 0.000 2.759 252 S HA 0.520 4.990 4.470 0.001 0.000 0.310 252 S C -0.916 173.645 174.600 -0.065 0.000 1.123 252 S CA -0.606 57.556 58.200 -0.063 0.000 0.959 252 S CB 2.025 65.208 63.200 -0.029 0.000 1.172 252 S HN 0.194 nan 8.310 nan 0.000 0.539 253 E N -0.165 119.951 120.200 -0.140 0.000 2.413 253 E HA 0.449 4.800 4.350 0.001 0.000 0.277 253 E C -3.246 172.992 176.600 -0.602 0.000 0.958 253 E CA -2.477 53.517 56.400 -0.677 0.000 0.779 253 E CB 0.568 29.953 29.700 -0.525 0.000 1.278 253 E HN 0.135 nan 8.360 nan 0.000 0.456 254 P HA -0.100 nan 4.420 nan 0.000 0.263 254 P C -0.807 176.533 177.300 0.067 0.000 1.162 254 P CA 0.241 63.116 63.100 -0.375 0.000 0.758 254 P CB 0.357 31.694 31.700 -0.605 0.000 0.773 255 V N 5.132 125.207 119.914 0.268 0.000 2.459 255 V HA 0.226 4.347 4.120 0.001 0.000 0.295 255 V C 0.500 176.712 176.094 0.196 0.000 1.029 255 V CA -0.798 61.625 62.300 0.204 0.000 0.874 255 V CB 1.441 33.378 31.823 0.189 0.000 0.985 255 V HN 0.375 nan 8.190 nan 0.000 0.438 256 L N 3.976 125.223 121.223 0.041 0.000 2.534 256 L HA 0.161 4.502 4.340 0.001 0.000 0.271 256 L C 0.749 177.588 176.870 -0.051 0.000 1.178 256 L CA -0.162 54.601 54.840 -0.129 0.000 0.907 256 L CB 0.220 42.191 42.059 -0.145 0.000 1.164 256 L HN 0.566 nan 8.230 nan 0.000 0.482 257 K N 5.072 125.431 120.400 -0.068 0.000 2.437 257 K HA -0.046 4.274 4.320 0.001 0.000 0.277 257 K C 0.072 176.664 176.600 -0.015 0.000 1.073 257 K CA 0.385 56.666 56.287 -0.010 0.000 1.105 257 K CB 0.135 32.629 32.500 -0.010 0.000 0.881 257 K HN 0.403 nan 8.250 nan 0.000 0.475 258 R N 3.489 123.997 120.500 0.014 0.000 2.491 258 R HA 0.134 4.474 4.340 0.001 0.000 0.283 258 R C -0.742 175.575 176.300 0.028 0.000 1.072 258 R CA -0.520 55.594 56.100 0.023 0.000 1.048 258 R CB 0.570 30.898 30.300 0.047 0.000 0.983 258 R HN 0.438 nan 8.270 nan 0.000 0.450 259 V N 5.094 125.026 119.914 0.029 0.000 2.572 259 V HA 0.015 4.135 4.120 0.001 0.000 0.291 259 V C 0.479 176.649 176.094 0.127 0.000 1.039 259 V CA 0.190 62.514 62.300 0.039 0.000 1.055 259 V CB 1.116 32.933 31.823 -0.009 0.000 0.969 259 V HN 0.839 nan 8.190 nan 0.000 0.482 260 N N 4.985 123.757 118.700 0.120 0.000 2.351 260 N HA 0.217 4.957 4.740 0.001 0.000 0.254 260 N C -0.083 175.529 175.510 0.169 0.000 1.241 260 N CA -0.214 52.924 53.050 0.147 0.000 0.883 260 N CB 0.724 39.225 38.487 0.024 0.000 1.202 260 N HN 0.849 nan 8.380 nan 0.000 0.512 261 R N -2.162 118.487 120.500 0.249 0.000 2.664 261 R HA 0.186 4.527 4.340 0.001 0.000 0.260 261 R C 0.468 176.831 176.300 0.104 0.000 1.062 261 R CA -0.548 55.678 56.100 0.212 0.000 0.902 261 R CB -0.261 30.084 30.300 0.075 0.000 1.258 261 R HN -0.111 nan 8.270 nan 0.000 0.465 262 T N -1.038 113.564 114.554 0.080 0.000 2.996 262 T HA -0.010 4.340 4.350 0.001 0.000 0.271 262 T C 1.244 175.945 174.700 0.002 0.000 1.126 262 T CA 0.745 62.830 62.100 -0.025 0.000 1.103 262 T CB -0.436 68.491 68.868 0.098 0.000 0.870 262 T HN 0.721 nan 8.240 nan 0.000 0.528 269 K N 0.966 121.367 120.400 0.002 0.000 2.229 269 K HA 0.102 4.422 4.320 0.001 0.000 0.250 269 K C 0.497 177.104 176.600 0.011 0.000 1.016 269 K CA 0.196 56.483 56.287 0.000 0.000 0.866 269 K CB 0.745 33.244 32.500 -0.002 0.000 1.028 269 K HN 0.551 nan 8.250 nan 0.000 0.514 270 Q N 0.733 120.541 119.800 0.014 0.000 2.997 270 Q HA -0.027 4.314 4.340 0.001 0.000 0.205 270 Q C -0.077 175.940 176.000 0.028 0.000 0.797 270 Q CA -0.007 55.821 55.803 0.041 0.000 1.218 270 Q CB 0.344 29.105 28.738 0.038 0.000 1.630 270 Q HN 0.702 nan 8.270 nan 0.000 0.582 271 E N 1.630 121.853 120.200 0.038 0.000 2.401 271 E HA -0.075 4.276 4.350 0.001 0.000 0.199 271 E C -0.590 175.852 176.600 -0.263 0.000 1.023 271 E CA 1.004 57.338 56.400 -0.109 0.000 0.859 271 E CB 0.071 29.709 29.700 -0.102 0.000 0.780 271 E HN 0.414 nan 8.360 nan 0.000 0.523 272 Y N 0.152 120.485 120.300 0.055 0.000 2.625 272 Y HA 0.267 4.817 4.550 0.001 0.000 0.338 272 Y C -0.621 175.338 175.900 0.097 0.000 1.123 272 Y CA -1.271 56.874 58.100 0.076 0.000 1.046 272 Y CB 1.877 40.398 38.460 0.102 0.000 1.299 272 Y HN -0.087 nan 8.280 nan 0.000 0.464 273 Q N 0.412 120.396 119.800 0.307 0.000 2.423 273 Q HA 0.478 4.818 4.340 0.001 0.000 0.278 273 Q C -0.749 175.429 176.000 0.298 0.000 1.097 273 Q CA -0.905 55.031 55.803 0.222 0.000 0.809 273 Q CB 2.577 31.390 28.738 0.125 0.000 1.391 273 Q HN 0.661 nan 8.270 nan 0.000 0.428 274 L N 0.804 122.189 121.223 0.270 0.000 2.056 274 L HA 0.134 4.475 4.340 0.001 0.000 0.207 274 L C 0.050 177.164 176.870 0.406 0.000 1.078 274 L CA 1.782 56.843 54.840 0.369 0.000 0.749 274 L CB 0.046 42.279 42.059 0.290 0.000 0.901 274 L HN 0.677 nan 8.230 nan 0.000 0.433 275 L N -1.774 119.596 121.223 0.245 0.000 2.257 275 L HA 0.386 4.727 4.340 0.001 0.000 0.257 275 L C -0.138 176.860 176.870 0.213 0.000 1.033 275 L CA -1.101 53.893 54.840 0.256 0.000 0.835 275 L CB 1.311 43.485 42.059 0.192 0.000 1.398 275 L HN -0.290 nan 8.230 nan 0.000 0.429 276 K N 0.568 121.113 120.400 0.241 0.000 2.174 276 K HA 0.139 4.459 4.320 0.001 0.000 0.275 276 K C -0.013 176.754 176.600 0.278 0.000 1.015 276 K CA -0.607 55.806 56.287 0.210 0.000 0.933 276 K CB 1.263 33.868 32.500 0.174 0.000 1.025 276 K HN 0.487 nan 8.250 nan 0.000 0.463 277 D N 1.544 122.079 120.400 0.224 0.000 2.158 277 D HA -0.176 4.464 4.640 0.001 0.000 0.197 277 D C 0.816 177.286 176.300 0.284 0.000 0.995 277 D CA 1.425 55.592 54.000 0.278 0.000 0.846 277 D CB 0.150 41.053 40.800 0.171 0.000 0.941 277 D HN 0.449 nan 8.370 nan 0.000 0.456 278 N N 0.704 119.515 118.700 0.184 0.000 2.515 278 N HA -0.056 4.684 4.740 0.001 0.000 0.185 278 N C 1.833 177.405 175.510 0.104 0.000 1.109 278 N CA -0.064 53.057 53.050 0.119 0.000 0.903 278 N CB -0.029 38.514 38.487 0.093 0.000 0.969 278 N HN 0.169 nan 8.380 nan 0.000 0.450 279 L N 0.744 122.071 121.223 0.174 0.000 2.081 279 L HA -0.105 4.236 4.340 0.001 0.000 0.212 279 L C 2.014 178.889 176.870 0.009 0.000 1.080 279 L CA 1.318 56.260 54.840 0.171 0.000 0.754 279 L CB -0.859 41.374 42.059 0.291 0.000 0.893 279 L HN -0.032 nan 8.230 nan 0.000 0.433 280 V N -0.356 119.335 119.914 -0.371 0.000 2.392 280 V HA -0.329 3.791 4.120 0.001 0.000 0.249 280 V C 2.905 178.910 176.094 -0.149 0.000 1.059 280 V CA 2.137 64.078 62.300 -0.598 0.000 1.051 280 V CB -0.389 30.742 31.823 -1.154 0.000 0.658 280 V HN 0.663 nan 8.190 nan 0.000 0.455 281 R N 0.451 120.909 120.500 -0.071 0.000 2.070 281 R HA -0.139 4.201 4.340 0.001 0.000 0.232 281 R C 2.697 179.014 176.300 0.028 0.000 1.138 281 R CA 2.341 58.438 56.100 -0.006 0.000 0.936 281 R CB -1.276 29.037 30.300 0.021 0.000 0.839 281 R HN 0.551 nan 8.270 nan 0.000 0.429 282 S N -0.946 114.806 115.700 0.086 0.000 2.370 282 S HA -0.227 4.243 4.470 0.001 0.000 0.226 282 S C 1.920 176.559 174.600 0.066 0.000 1.033 282 S CA 1.464 59.752 58.200 0.147 0.000 1.011 282 S CB -0.616 62.746 63.200 0.270 0.000 0.852 282 S HN 0.537 nan 8.310 nan 0.000 0.457 283 Y N 2.662 122.909 120.300 -0.088 0.000 2.145 283 Y HA -0.055 4.495 4.550 0.001 0.000 0.286 283 Y C 2.184 177.937 175.900 -0.246 0.000 1.145 283 Y CA 2.093 59.995 58.100 -0.330 0.000 1.148 283 Y CB -0.731 37.638 38.460 -0.152 0.000 0.981 283 Y HN 0.317 nan 8.280 nan 0.000 0.507 284 N N 0.543 119.151 118.700 -0.153 0.000 2.142 284 N HA -0.171 4.569 4.740 0.001 0.000 0.186 284 N C 1.870 177.270 175.510 -0.182 0.000 1.023 284 N CA 1.397 54.333 53.050 -0.190 0.000 0.852 284 N CB -0.452 38.007 38.487 -0.047 0.000 0.998 284 N HN 0.366 nan 8.380 nan 0.000 0.424 285 K N 0.664 120.996 120.400 -0.114 0.000 2.063 285 K HA -0.070 4.251 4.320 0.001 0.000 0.208 285 K C 1.876 178.402 176.600 -0.124 0.000 1.048 285 K CA 1.299 57.540 56.287 -0.078 0.000 0.928 285 K CB -0.046 32.443 32.500 -0.019 0.000 0.713 285 K HN 0.138 nan 8.250 nan 0.000 0.442 286 A N 0.930 123.627 122.820 -0.205 0.000 1.855 286 A HA -0.143 4.177 4.320 0.001 0.000 0.215 286 A C 1.977 179.390 177.584 -0.285 0.000 1.191 286 A CA 1.007 52.915 52.037 -0.214 0.000 0.613 286 A CB -0.607 18.163 19.000 -0.383 0.000 0.829 286 A HN 0.283 nan 8.150 nan 0.000 0.442 287 L N 0.040 121.013 121.223 -0.416 0.000 2.079 287 L HA -0.177 4.164 4.340 0.001 0.000 0.210 287 L C 2.311 178.919 176.870 -0.436 0.000 1.081 287 L CA 2.608 57.096 54.840 -0.586 0.000 0.752 287 L CB -0.650 40.990 42.059 -0.698 0.000 0.896 287 L HN 0.491 nan 8.230 nan 0.000 0.433 288 K N -0.535 119.725 120.400 -0.235 0.000 2.002 288 K HA -0.174 4.147 4.320 0.001 0.000 0.209 288 K C 2.095 178.635 176.600 -0.100 0.000 1.048 288 K CA 1.619 57.846 56.287 -0.100 0.000 0.930 288 K CB -0.081 32.385 32.500 -0.057 0.000 0.714 288 K HN 0.211 nan 8.250 nan 0.000 0.438 289 K N 0.238 120.568 120.400 -0.117 0.000 1.984 289 K HA -0.025 4.295 4.320 0.001 0.000 0.209 289 K C 1.362 177.885 176.600 -0.128 0.000 1.046 289 K CA 1.353 57.584 56.287 -0.092 0.000 0.934 289 K CB -0.275 32.188 32.500 -0.063 0.000 0.717 289 K HN 0.239 nan 8.250 nan 0.000 0.438 290 N N 1.594 120.173 118.700 -0.201 0.000 2.617 290 N HA -0.026 4.715 4.740 0.001 0.000 0.198 290 N C -0.146 175.192 175.510 -0.286 0.000 1.317 290 N CA 0.199 53.099 53.050 -0.250 0.000 0.892 290 N CB -0.280 37.991 38.487 -0.360 0.000 1.041 290 N HN 0.125 nan 8.380 nan 0.000 0.450 291 A N 2.019 124.711 122.820 -0.213 0.000 2.353 291 A HA -0.093 4.228 4.320 0.001 0.000 0.315 291 A C -0.937 176.592 177.584 -0.092 0.000 1.307 291 A CA -0.440 51.533 52.037 -0.106 0.000 1.294 291 A CB -0.314 18.694 19.000 0.013 0.000 0.769 291 A HN 0.169 nan 8.150 nan 0.000 0.428 292 P HA -0.042 nan 4.420 nan 0.000 0.222 292 P C -0.273 176.808 177.300 -0.364 0.000 1.147 292 P CA 1.375 64.335 63.100 -0.234 0.000 0.790 292 P CB 0.078 31.670 31.700 -0.180 0.000 0.780 293 Y N -3.215 117.193 120.300 0.180 0.000 2.581 293 Y HA 0.278 4.829 4.550 0.001 0.000 0.345 293 Y C -1.551 174.395 175.900 0.077 0.000 1.036 293 Y CA -2.349 55.817 58.100 0.110 0.000 1.042 293 Y CB 0.648 39.150 38.460 0.070 0.000 1.289 293 Y HN -0.310 nan 8.280 nan 0.000 0.471 294 P HA -0.227 nan 4.420 nan 0.000 0.215 294 P C 1.771 179.053 177.300 -0.031 0.000 1.157 294 P CA 1.679 64.805 63.100 0.044 0.000 0.874 294 P CB 0.475 32.190 31.700 0.025 0.000 0.790 295 I N -0.167 120.322 120.570 -0.135 0.000 2.182 295 I HA -0.273 3.898 4.170 0.001 0.000 0.248 295 I C 2.084 178.016 176.117 -0.308 0.000 1.073 295 I CA 1.604 62.713 61.300 -0.318 0.000 1.335 295 I CB -1.109 36.575 38.000 -0.526 0.000 1.031 295 I HN -0.215 nan 8.210 nan 0.000 0.420 296 F N 0.156 120.086 119.950 -0.033 0.000 2.641 296 F HA 0.010 4.537 4.527 0.001 0.000 0.298 296 F C 2.273 178.036 175.800 -0.060 0.000 1.146 296 F CA 0.559 58.529 58.000 -0.051 0.000 1.464 296 F CB -0.605 38.358 39.000 -0.062 0.000 1.101 296 F HN 0.152 nan 8.300 nan 0.000 0.585 297 A N 0.191 123.054 122.820 0.072 0.000 2.081 297 A HA 0.143 4.463 4.320 0.001 0.000 0.214 297 A C 1.075 178.654 177.584 -0.008 0.000 1.158 297 A CA -0.043 52.012 52.037 0.029 0.000 0.724 297 A CB -0.562 18.446 19.000 0.013 0.000 0.826 297 A HN 0.223 nan 8.150 nan 0.000 0.463 298 I N 1.359 121.896 120.570 -0.056 0.000 2.587 298 I HA -0.005 4.165 4.170 0.001 0.000 0.284 298 I C 0.659 176.753 176.117 -0.039 0.000 1.134 298 I CA -0.015 61.234 61.300 -0.084 0.000 1.410 298 I CB 0.422 38.309 38.000 -0.189 0.000 1.392 298 I HN 0.211 nan 8.210 nan 0.000 0.545 299 K N 7.159 127.547 120.400 -0.019 0.000 2.448 299 K HA -0.033 4.288 4.320 0.001 0.000 0.278 299 K C 0.577 177.173 176.600 -0.006 0.000 1.009 299 K CA 0.107 56.392 56.287 -0.003 0.000 0.995 299 K CB 0.304 32.807 32.500 0.005 0.000 0.917 299 K HN 0.705 nan 8.250 nan 0.000 0.481 300 N N 0.722 119.424 118.700 0.004 0.000 2.828 300 N HA -0.149 4.591 4.740 0.001 0.000 0.248 300 N C 0.042 175.548 175.510 -0.006 0.000 1.044 300 N CA 1.209 54.262 53.050 0.005 0.000 0.851 300 N CB -1.377 37.112 38.487 0.004 0.000 1.136 300 N HN 0.798 nan 8.380 nan 0.000 0.572 301 G N 1.003 109.793 108.800 -0.017 0.000 2.572 301 G HA2 0.439 4.399 3.960 0.001 0.000 0.261 301 G HA3 0.439 4.399 3.960 0.001 0.000 0.261 301 G C -2.124 172.782 174.900 0.011 0.000 1.197 301 G CA -0.604 44.469 45.100 -0.045 0.000 0.870 301 G HN -0.001 nan 8.290 nan 0.000 0.548 302 P HA 0.137 nan 4.420 nan 0.000 0.266 302 P C -0.376 177.054 177.300 0.217 0.000 1.195 302 P CA 0.056 63.250 63.100 0.157 0.000 0.768 302 P CB 1.748 33.588 31.700 0.233 0.000 0.838 303 K N 1.615 122.188 120.400 0.287 0.000 3.959 303 K HA 0.082 4.402 4.320 0.001 0.000 0.251 303 K C 2.095 178.919 176.600 0.373 0.000 1.293 303 K CA 0.754 57.223 56.287 0.304 0.000 1.563 303 K CB -1.158 31.436 32.500 0.156 0.000 2.393 303 K HN 0.499 nan 8.250 nan 0.000 0.488 304 S N 0.860 116.778 115.700 0.363 0.000 2.469 304 S HA -0.145 4.325 4.470 0.001 0.000 0.238 304 S C 1.698 176.520 174.600 0.371 0.000 0.998 304 S CA 1.348 59.859 58.200 0.519 0.000 0.957 304 S CB -0.450 62.984 63.200 0.389 0.000 0.764 304 S HN 0.329 nan 8.310 nan 0.000 0.514 305 H N 0.091 119.312 119.070 0.252 0.000 2.555 305 H HA 0.302 4.858 4.556 0.001 0.000 0.269 305 H C 1.610 177.049 175.328 0.185 0.000 0.988 305 H CA 0.585 56.718 56.048 0.141 0.000 1.178 305 H CB -0.174 29.654 29.762 0.110 0.000 1.373 305 H HN 0.366 nan 8.280 nan 0.000 0.588 306 I N -0.003 120.836 120.570 0.448 0.000 2.208 306 I HA -0.173 3.998 4.170 0.001 0.000 0.245 306 I C 2.471 178.810 176.117 0.369 0.000 1.097 306 I CA 1.538 63.121 61.300 0.471 0.000 1.363 306 I CB -0.787 37.559 38.000 0.577 0.000 1.051 306 I HN 0.324 nan 8.210 nan 0.000 0.413 307 G N -0.046 108.943 108.800 0.316 0.000 2.491 307 G HA2 -0.353 3.607 3.960 0.001 0.000 0.218 307 G HA3 -0.353 3.607 3.960 0.001 0.000 0.218 307 G C 1.946 176.904 174.900 0.096 0.000 1.180 307 G CA 1.053 46.241 45.100 0.146 0.000 0.774 307 G HN 0.377 nan 8.290 nan 0.000 0.562 308 R N -0.413 120.055 120.500 -0.054 0.000 2.080 308 R HA -0.107 4.233 4.340 0.001 0.000 0.236 308 R C 2.441 178.748 176.300 0.012 0.000 1.137 308 R CA 1.861 57.889 56.100 -0.120 0.000 0.943 308 R CB -0.508 29.619 30.300 -0.289 0.000 0.846 308 R HN 0.614 nan 8.270 nan 0.000 0.431 309 H N 0.011 119.164 119.070 0.139 0.000 2.319 309 H HA -0.182 4.374 4.556 0.001 0.000 0.297 309 H C 2.159 177.566 175.328 0.131 0.000 1.097 309 H CA 1.916 58.044 56.048 0.133 0.000 1.285 309 H CB -0.123 29.707 29.762 0.114 0.000 1.368 309 H HN 0.170 nan 8.280 nan 0.000 0.495 310 L N -0.567 120.826 121.223 0.283 0.000 1.989 310 L HA -0.233 4.107 4.340 0.001 0.000 0.211 310 L C 2.565 179.652 176.870 0.361 0.000 1.071 310 L CA 1.257 56.254 54.840 0.261 0.000 0.749 310 L CB -0.285 41.895 42.059 0.203 0.000 0.890 310 L HN 0.335 nan 8.230 nan 0.000 0.431 311 M N -0.394 119.403 119.600 0.327 0.000 2.117 311 M HA -0.160 4.320 4.480 0.001 0.000 0.262 311 M C 2.229 178.630 176.300 0.170 0.000 1.065 311 M CA 2.014 57.393 55.300 0.132 0.000 1.114 311 M CB -0.732 31.730 32.600 -0.230 0.000 1.361 311 M HN 0.069 nan 8.290 nan 0.000 0.408 312 T N 0.065 114.703 114.554 0.141 0.000 2.699 312 T HA -0.136 4.214 4.350 0.001 0.000 0.268 312 T C 1.895 176.672 174.700 0.127 0.000 1.036 312 T CA 1.949 64.133 62.100 0.139 0.000 1.147 312 T CB -0.399 68.578 68.868 0.181 0.000 0.862 312 T HN 0.473 nan 8.240 nan 0.000 0.446 313 S N 0.867 116.664 115.700 0.162 0.000 2.355 313 S HA -0.008 4.462 4.470 0.001 0.000 0.222 313 S C 1.628 176.323 174.600 0.159 0.000 1.031 313 S CA 0.694 58.975 58.200 0.134 0.000 0.993 313 S CB -0.513 62.765 63.200 0.131 0.000 0.859 313 S HN 0.495 nan 8.310 nan 0.000 0.453 314 F N 2.729 122.719 119.950 0.067 0.000 2.091 314 F HA -0.151 4.377 4.527 0.001 0.000 0.299 314 F C 1.782 177.605 175.800 0.039 0.000 1.103 314 F CA 1.318 59.353 58.000 0.059 0.000 1.228 314 F CB -0.674 38.370 39.000 0.073 0.000 0.984 314 F HN 0.103 nan 8.300 nan 0.000 0.477 315 L N -0.801 120.329 121.223 -0.155 0.000 2.056 315 L HA -0.206 4.134 4.340 0.001 0.000 0.207 315 L C 2.795 179.559 176.870 -0.177 0.000 1.078 315 L CA 1.515 56.196 54.840 -0.266 0.000 0.749 315 L CB -1.070 40.928 42.059 -0.100 0.000 0.901 315 L HN 0.283 nan 8.230 nan 0.000 0.433 316 S N -0.078 115.577 115.700 -0.075 0.000 2.356 316 S HA -0.254 4.216 4.470 0.001 0.000 0.223 316 S C 2.113 176.685 174.600 -0.047 0.000 1.032 316 S CA 1.444 59.616 58.200 -0.047 0.000 1.005 316 S CB -0.224 62.969 63.200 -0.012 0.000 0.867 316 S HN 0.341 nan 8.310 nan 0.000 0.449 317 M N 0.879 120.456 119.600 -0.037 0.000 2.080 317 M HA -0.070 4.410 4.480 0.001 0.000 0.260 317 M C 1.408 177.683 176.300 -0.042 0.000 1.068 317 M CA 1.728 57.020 55.300 -0.014 0.000 1.109 317 M CB -0.695 31.928 32.600 0.038 0.000 1.342 317 M HN 0.190 nan 8.290 nan 0.000 0.405 318 K N 0.494 120.805 120.400 -0.148 0.000 2.555 318 K HA 0.060 4.380 4.320 0.001 0.000 0.193 318 K C 0.664 177.260 176.600 -0.007 0.000 1.032 318 K CA 0.807 57.024 56.287 -0.117 0.000 1.004 318 K CB -0.814 31.475 32.500 -0.353 0.000 0.804 318 K HN 0.696 nan 8.250 nan 0.000 0.496 319 G N 1.785 110.566 108.800 -0.032 0.000 2.351 319 G HA2 -0.233 3.728 3.960 0.001 0.000 0.297 319 G HA3 -0.233 3.728 3.960 0.001 0.000 0.297 319 G C 0.099 174.992 174.900 -0.011 0.000 1.054 319 G CA 0.001 45.107 45.100 0.009 0.000 1.123 319 G HN 0.355 nan 8.290 nan 0.000 0.512 320 L N 0.487 121.649 121.223 -0.102 0.000 3.313 320 L HA 0.170 4.510 4.340 0.001 0.000 0.320 320 L C 2.150 178.952 176.870 -0.113 0.000 1.304 320 L CA 0.300 55.046 54.840 -0.157 0.000 0.920 320 L CB 0.245 42.128 42.059 -0.292 0.000 1.357 320 L HN 0.457 nan 8.230 nan 0.000 0.602 321 T N -3.393 111.116 114.554 -0.075 0.000 2.897 321 T HA -0.233 4.117 4.350 0.001 0.000 0.271 321 T C 1.475 176.140 174.700 -0.057 0.000 1.084 321 T CA 1.593 63.657 62.100 -0.061 0.000 1.123 321 T CB -0.144 68.692 68.868 -0.053 0.000 0.865 321 T HN 0.659 nan 8.240 nan 0.000 0.496 322 E N 1.419 121.585 120.200 -0.056 0.000 2.160 322 E HA -0.115 4.236 4.350 0.001 0.000 0.195 322 E C 2.196 178.758 176.600 -0.062 0.000 0.991 322 E CA 1.041 57.413 56.400 -0.046 0.000 0.810 322 E CB -0.650 29.032 29.700 -0.031 0.000 0.742 322 E HN 0.500 nan 8.360 nan 0.000 0.466 323 L N 1.045 122.211 121.223 -0.096 0.000 2.131 323 L HA -0.076 4.265 4.340 0.001 0.000 0.206 323 L C 2.573 179.352 176.870 -0.151 0.000 1.087 323 L CA 1.325 56.070 54.840 -0.159 0.000 0.767 323 L CB -0.726 41.207 42.059 -0.209 0.000 0.917 323 L HN 0.182 nan 8.230 nan 0.000 0.441 324 T N 0.265 114.772 114.554 -0.077 0.000 2.624 324 T HA -0.267 4.084 4.350 0.001 0.000 0.266 324 T C 1.685 176.479 174.700 0.156 0.000 1.050 324 T CA 2.040 64.156 62.100 0.027 0.000 1.163 324 T CB -0.402 68.507 68.868 0.069 0.000 0.861 324 T HN 0.363 nan 8.240 nan 0.000 0.443 325 N N 0.707 119.515 118.700 0.180 0.000 2.043 325 N HA -0.105 4.635 4.740 0.001 0.000 0.193 325 N C 2.078 177.618 175.510 0.049 0.000 1.037 325 N CA 1.479 54.713 53.050 0.306 0.000 0.851 325 N CB -0.711 37.857 38.487 0.135 0.000 1.027 325 N HN 0.294 nan 8.380 nan 0.000 0.422 326 V N 1.289 121.162 119.914 -0.069 0.000 2.261 326 V HA -0.170 3.950 4.120 0.001 0.000 0.246 326 V C 2.608 178.549 176.094 -0.256 0.000 1.047 326 V CA 1.386 63.596 62.300 -0.151 0.000 1.015 326 V CB -0.814 30.905 31.823 -0.173 0.000 0.642 326 V HN 0.048 nan 8.190 nan 0.000 0.446 327 V N 1.139 120.827 119.914 -0.376 0.000 2.343 327 V HA -0.134 3.986 4.120 0.001 0.000 0.247 327 V C 2.513 178.349 176.094 -0.430 0.000 1.051 327 V CA 2.199 64.178 62.300 -0.535 0.000 1.036 327 V CB -1.265 30.063 31.823 -0.824 0.000 0.654 327 V HN 0.628 nan 8.190 nan 0.000 0.451 328 G N -0.608 107.931 108.800 -0.435 0.000 2.813 328 G HA2 -0.106 3.855 3.960 0.001 0.000 0.209 328 G HA3 -0.106 3.855 3.960 0.001 0.000 0.209 328 G C 0.649 175.063 174.900 -0.811 0.000 1.150 328 G CA 0.533 45.214 45.100 -0.698 0.000 0.785 328 G HN 0.628 nan 8.290 nan 0.000 0.535 329 N N -1.024 117.362 118.700 -0.523 0.000 2.726 329 N HA -0.187 4.554 4.740 0.001 0.000 0.253 329 N C -0.856 174.433 175.510 -0.367 0.000 1.059 329 N CA 0.210 53.047 53.050 -0.355 0.000 0.701 329 N CB -2.039 36.272 38.487 -0.294 0.000 0.899 329 N HN 0.252 nan 8.380 nan 0.000 0.548 330 F N 0.576 120.477 119.950 -0.082 0.000 2.404 330 F HA 0.331 4.859 4.527 0.001 0.000 0.345 330 F C 1.408 177.176 175.800 -0.054 0.000 1.110 330 F CA -0.813 57.151 58.000 -0.060 0.000 1.130 330 F CB 1.186 40.152 39.000 -0.057 0.000 1.129 330 F HN -0.021 nan 8.300 nan 0.000 0.500 331 S N 2.198 117.983 115.700 0.141 0.000 2.673 331 S HA -0.128 4.343 4.470 0.001 0.000 0.308 331 S C -0.187 174.446 174.600 0.055 0.000 1.246 331 S CA -0.162 58.076 58.200 0.064 0.000 1.077 331 S CB -0.183 63.046 63.200 0.049 0.000 0.814 331 S HN 0.604 nan 8.310 nan 0.000 0.503 332 D N 1.825 122.240 120.400 0.025 0.000 2.424 332 D HA 0.107 4.747 4.640 0.001 0.000 0.244 332 D C 0.725 177.026 176.300 0.002 0.000 1.134 332 D CA -0.043 53.964 54.000 0.011 0.000 0.881 332 D CB 0.501 41.298 40.800 -0.005 0.000 1.191 332 D HN 0.163 nan 8.370 nan 0.000 0.445 333 K N 2.865 123.263 120.400 -0.003 0.000 2.402 333 K HA 0.158 4.478 4.320 0.001 0.000 0.204 333 K C 1.411 178.004 176.600 -0.011 0.000 1.056 333 K CA -0.030 56.253 56.287 -0.007 0.000 1.069 333 K CB 0.368 32.862 32.500 -0.009 0.000 0.888 333 K HN 0.445 nan 8.250 nan 0.000 0.546 334 R N 0.976 121.469 120.500 -0.012 0.000 2.060 334 R HA 0.084 4.424 4.340 0.001 0.000 0.225 334 R C 0.859 177.150 176.300 -0.014 0.000 1.155 334 R CA 1.001 57.093 56.100 -0.014 0.000 0.930 334 R CB -0.342 29.950 30.300 -0.014 0.000 0.829 334 R HN 0.001 nan 8.270 nan 0.000 0.433 335 A N 1.708 124.518 122.820 -0.017 0.000 2.477 335 A HA 0.159 4.479 4.320 0.001 0.000 0.246 335 A C 0.446 178.019 177.584 -0.019 0.000 1.078 335 A CA -0.041 51.985 52.037 -0.020 0.000 0.770 335 A CB 0.178 19.162 19.000 -0.026 0.000 1.011 335 A HN 0.495 nan 8.150 nan 0.000 0.494 336 S N 1.918 117.608 115.700 -0.017 0.000 2.580 336 S HA 0.300 4.770 4.470 0.001 0.000 0.261 336 S C 1.397 175.987 174.600 -0.017 0.000 1.366 336 S CA -0.004 58.187 58.200 -0.015 0.000 0.996 336 S CB 0.484 63.676 63.200 -0.013 0.000 0.902 336 S HN 1.708 nan 8.310 nan 0.000 0.566 337 A N 0.916 123.728 122.820 -0.013 0.000 1.902 337 A HA 0.009 4.329 4.320 0.001 0.000 0.217 337 A C 2.256 179.830 177.584 -0.017 0.000 1.181 337 A CA 1.650 53.679 52.037 -0.013 0.000 0.623 337 A CB -1.488 17.509 19.000 -0.007 0.000 0.818 337 A HN 0.959 nan 8.150 nan 0.000 0.443 338 V N -0.064 119.841 119.914 -0.014 0.000 2.332 338 V HA -0.259 3.861 4.120 0.001 0.000 0.248 338 V C 2.941 179.020 176.094 -0.026 0.000 1.055 338 V CA 1.968 64.259 62.300 -0.014 0.000 1.038 338 V CB -1.666 30.151 31.823 -0.010 0.000 0.651 338 V HN 0.596 nan 8.190 nan 0.000 0.450 339 A N 0.693 123.496 122.820 -0.030 0.000 1.845 339 A HA -0.195 4.126 4.320 0.001 0.000 0.215 339 A C 2.437 179.980 177.584 -0.068 0.000 1.195 339 A CA 1.927 53.938 52.037 -0.044 0.000 0.616 339 A CB -0.543 18.435 19.000 -0.036 0.000 0.832 339 A HN 0.508 nan 8.150 nan 0.000 0.443 340 R N -0.728 119.739 120.500 -0.056 0.000 2.080 340 R HA -0.108 4.232 4.340 0.001 0.000 0.236 340 R C 2.275 178.530 176.300 -0.075 0.000 1.137 340 R CA 1.896 57.957 56.100 -0.065 0.000 0.943 340 R CB -1.236 29.040 30.300 -0.040 0.000 0.846 340 R HN 0.566 nan 8.270 nan 0.000 0.431 341 T N 1.090 115.615 114.554 -0.049 0.000 2.508 341 T HA -0.099 4.252 4.350 0.001 0.000 0.249 341 T C 1.204 175.873 174.700 -0.051 0.000 1.173 341 T CA 1.493 63.572 62.100 -0.035 0.000 1.275 341 T CB -0.505 68.356 68.868 -0.012 0.000 0.883 341 T HN 0.323 nan 8.240 nan 0.000 0.394 345 H N 1.533 120.597 119.070 -0.011 0.000 2.662 345 H HA 0.348 4.905 4.556 0.001 0.000 0.268 345 H C 0.154 175.474 175.328 -0.014 0.000 1.152 345 H CA -0.241 55.799 56.048 -0.013 0.000 1.072 345 H CB 1.115 30.872 29.762 -0.008 0.000 1.660 345 H HN 0.485 nan 8.280 nan 0.000 0.584 346 Q N 1.280 121.106 119.800 0.043 0.000 2.263 346 Q HA 0.302 4.643 4.340 0.001 0.000 0.266 346 Q C -0.706 175.291 176.000 -0.005 0.000 1.002 346 Q CA -0.628 55.193 55.803 0.029 0.000 0.790 346 Q CB 2.193 30.956 28.738 0.041 0.000 1.272 346 Q HN 0.241 nan 8.270 nan 0.000 0.435 347 I N 3.149 123.704 120.570 -0.025 0.000 2.906 347 I HA -0.092 4.078 4.170 0.001 0.000 0.302 347 I C 0.442 176.550 176.117 -0.016 0.000 1.220 347 I CA 0.862 62.127 61.300 -0.058 0.000 1.441 347 I CB 0.469 38.377 38.000 -0.154 0.000 1.336 347 I HN 0.597 nan 8.210 nan 0.000 0.565 348 T N 6.730 121.267 114.554 -0.028 0.000 2.902 348 T HA 0.217 4.567 4.350 0.001 0.000 0.301 348 T C 0.407 175.118 174.700 0.018 0.000 1.012 348 T CA -0.533 61.560 62.100 -0.012 0.000 1.151 348 T CB 0.583 69.432 68.868 -0.032 0.000 0.946 348 T HN 0.695 nan 8.240 nan 0.000 0.542 349 A N 4.376 127.218 122.820 0.036 0.000 2.366 349 A HA 0.502 4.822 4.320 0.001 0.000 0.272 349 A C 0.421 178.019 177.584 0.023 0.000 1.135 349 A CA -0.657 51.423 52.037 0.072 0.000 0.804 349 A CB -0.024 19.014 19.000 0.063 0.000 1.064 349 A HN 0.887 nan 8.150 nan 0.000 0.499 350 I N 3.649 124.240 120.570 0.034 0.000 2.533 350 I HA 0.124 4.295 4.170 0.001 0.000 0.284 350 I C -1.880 174.213 176.117 -0.041 0.000 1.109 350 I CA -1.443 59.795 61.300 -0.104 0.000 1.412 350 I CB 0.942 38.807 38.000 -0.225 0.000 1.396 350 I HN 0.462 nan 8.210 nan 0.000 0.543 351 P HA 0.035 nan 4.420 nan 0.000 0.266 351 P C -0.001 177.301 177.300 0.003 0.000 1.195 351 P CA -0.072 62.996 63.100 -0.053 0.000 0.768 351 P CB 0.625 32.255 31.700 -0.117 0.000 0.838 352 D N 0.944 121.435 120.400 0.152 0.000 2.133 352 D HA -0.234 4.406 4.640 0.001 0.000 0.192 352 D C 1.740 178.180 176.300 0.234 0.000 1.001 352 D CA 1.509 55.655 54.000 0.243 0.000 0.844 352 D CB -0.474 40.471 40.800 0.242 0.000 0.944 352 D HN 0.611 nan 8.370 nan 0.000 0.447 353 H N -0.808 118.314 119.070 0.087 0.000 2.457 353 H HA -0.180 4.377 4.556 0.001 0.000 0.297 353 H C 2.110 177.254 175.328 -0.307 0.000 1.092 353 H CA 1.235 57.113 56.048 -0.283 0.000 1.309 353 H CB -1.210 28.406 29.762 -0.243 0.000 1.382 353 H HN 0.344 nan 8.280 nan 0.000 0.535 354 Y N 2.203 122.045 120.300 -0.763 0.000 2.081 354 Y HA -0.268 4.283 4.550 0.001 0.000 0.280 354 Y C 1.969 177.469 175.900 -0.666 0.000 1.163 354 Y CA 2.138 59.776 58.100 -0.769 0.000 1.135 354 Y CB -0.968 36.906 38.460 -0.977 0.000 0.970 354 Y HN 0.042 nan 8.280 nan 0.000 0.498 355 F N 0.149 119.739 119.950 -0.601 0.000 2.216 355 F HA -0.116 4.411 4.527 0.001 0.000 0.300 355 F C 2.641 178.088 175.800 -0.588 0.000 1.085 355 F CA 1.009 58.500 58.000 -0.849 0.000 1.326 355 F CB -1.203 37.302 39.000 -0.826 0.000 1.027 355 F HN 0.184 nan 8.300 nan 0.000 0.497 356 A N 0.406 123.035 122.820 -0.317 0.000 1.892 356 A HA -0.199 4.121 4.320 0.001 0.000 0.218 356 A C 2.121 179.646 177.584 -0.098 0.000 1.188 356 A CA 1.850 53.672 52.037 -0.359 0.000 0.631 356 A CB -1.133 17.204 19.000 -1.105 0.000 0.822 356 A HN 0.330 nan 8.150 nan 0.000 0.447 357 L N 0.043 121.152 121.223 -0.191 0.000 1.948 357 L HA -0.127 4.213 4.340 0.001 0.000 0.212 357 L C 2.412 179.351 176.870 0.115 0.000 1.074 357 L CA 2.320 57.160 54.840 -0.001 0.000 0.753 357 L CB -0.787 41.231 42.059 -0.069 0.000 0.888 357 L HN 0.175 nan 8.230 nan 0.000 0.432 358 V N 0.218 120.090 119.914 -0.070 0.000 2.527 358 V HA -0.307 3.814 4.120 0.001 0.000 0.255 358 V C 2.716 179.082 176.094 0.454 0.000 1.081 358 V CA 1.769 64.159 62.300 0.151 0.000 1.092 358 V CB -1.440 30.252 31.823 -0.218 0.000 0.673 358 V HN 0.778 nan 8.190 nan 0.000 0.470 359 S N -0.370 115.537 115.700 0.345 0.000 2.453 359 S HA -0.138 4.332 4.470 0.001 0.000 0.231 359 S C 1.311 176.028 174.600 0.195 0.000 1.005 359 S CA 0.786 59.291 58.200 0.508 0.000 0.949 359 S CB -0.234 63.323 63.200 0.595 0.000 0.774 359 S HN 0.656 nan 8.310 nan 0.000 0.510 360 R N -1.883 118.704 120.500 0.145 0.000 3.892 360 R HA -0.197 4.143 4.340 0.001 0.000 0.441 360 R C 0.046 176.310 176.300 -0.060 0.000 1.052 360 R CA 1.398 57.475 56.100 -0.039 0.000 1.190 360 R CB -2.552 27.538 30.300 -0.351 0.000 1.808 360 R HN 0.569 nan 8.270 nan 0.000 0.538 361 Y N -0.841 119.535 120.300 0.128 0.000 2.546 361 Y HA 0.137 4.687 4.550 0.001 0.000 0.287 361 Y C 0.737 176.498 175.900 -0.231 0.000 1.158 361 Y CA 0.610 58.703 58.100 -0.012 0.000 1.307 361 Y CB 0.346 38.837 38.460 0.051 0.000 1.036 361 Y HN 0.079 nan 8.280 nan 0.000 0.532 362 Y N -1.473 118.923 120.300 0.159 0.000 2.715 362 Y HA 0.734 5.284 4.550 0.001 0.000 0.331 362 Y C -0.336 175.616 175.900 0.087 0.000 1.197 362 Y CA -2.067 56.093 58.100 0.100 0.000 1.079 362 Y CB 1.010 39.489 38.460 0.031 0.000 1.298 362 Y HN -0.288 nan 8.280 nan 0.000 0.477 363 A N 0.061 123.045 122.820 0.274 0.000 2.515 363 A HA 0.666 4.987 4.320 0.001 0.000 0.296 363 A C -2.473 175.246 177.584 0.226 0.000 1.094 363 A CA -0.689 51.476 52.037 0.212 0.000 0.718 363 A CB 1.256 20.344 19.000 0.147 0.000 1.307 363 A HN 0.627 nan 8.150 nan 0.000 0.408 364 Y N 1.100 121.436 120.300 0.061 0.000 2.330 364 Y HA 0.551 5.102 4.550 0.001 0.000 0.336 364 Y C -0.728 175.185 175.900 0.022 0.000 1.036 364 Y CA -1.080 57.035 58.100 0.025 0.000 1.125 364 Y CB 1.393 39.853 38.460 -0.001 0.000 1.194 364 Y HN 0.624 nan 8.280 nan 0.000 0.469 365 D N 8.372 128.473 120.400 -0.499 0.000 2.443 365 D HA 0.338 4.979 4.640 0.001 0.000 0.221 365 D C -2.143 173.628 176.300 -0.883 0.000 1.097 365 D CA -2.620 51.079 54.000 -0.502 0.000 0.865 365 D CB 1.830 42.504 40.800 -0.210 0.000 1.034 365 D HN 0.351 nan 8.370 nan 0.000 0.511 366 P HA -0.083 nan 4.420 nan 0.000 0.219 366 P C 1.489 178.630 177.300 -0.265 0.000 1.146 366 P CA 0.596 63.333 63.100 -0.606 0.000 0.808 366 P CB 0.455 31.993 31.700 -0.270 0.000 0.779 367 I N -0.645 119.798 120.570 -0.212 0.000 2.270 367 I HA -0.137 4.034 4.170 0.001 0.000 0.239 367 I C 1.794 177.858 176.117 -0.089 0.000 1.080 367 I CA 1.545 62.778 61.300 -0.111 0.000 1.383 367 I CB -0.151 37.801 38.000 -0.080 0.000 1.097 367 I HN -0.056 nan 8.210 nan 0.000 0.420 368 S N 0.349 115.990 115.700 -0.099 0.000 2.561 368 S HA -0.004 4.466 4.470 0.001 0.000 0.225 368 S C 0.762 175.338 174.600 -0.041 0.000 0.977 368 S CA -0.085 58.082 58.200 -0.055 0.000 0.926 368 S CB -0.236 62.941 63.200 -0.039 0.000 0.769 368 S HN 0.434 nan 8.310 nan 0.000 0.533 369 K N 1.126 121.484 120.400 -0.070 0.000 3.419 369 K HA -0.143 4.177 4.320 0.001 0.000 0.272 369 K C -0.543 176.089 176.600 0.053 0.000 0.973 369 K CA 0.940 57.245 56.287 0.030 0.000 0.749 369 K CB -1.978 30.546 32.500 0.039 0.000 1.403 369 K HN 0.781 nan 8.250 nan 0.000 0.456 370 E N -0.423 119.806 120.200 0.048 0.000 2.433 370 E HA 0.422 4.773 4.350 0.001 0.000 0.278 370 E C -0.438 176.240 176.600 0.131 0.000 0.976 370 E CA -1.066 55.384 56.400 0.083 0.000 0.793 370 E CB 1.037 30.774 29.700 0.061 0.000 1.311 370 E HN -0.051 nan 8.360 nan 0.000 0.460 371 M N 2.230 121.914 119.600 0.141 0.000 2.063 371 M HA 0.360 4.841 4.480 0.001 0.000 0.348 371 M C -0.818 175.636 176.300 0.257 0.000 1.180 371 M CA -0.644 54.737 55.300 0.135 0.000 1.059 371 M CB 0.199 32.709 32.600 -0.149 0.000 1.544 371 M HN 0.357 nan 8.290 nan 0.000 0.447 372 I N 3.111 123.825 120.570 0.240 0.000 2.297 372 I HA 0.324 4.495 4.170 0.001 0.000 0.291 372 I C 0.712 176.969 176.117 0.234 0.000 1.033 372 I CA -0.854 60.573 61.300 0.212 0.000 1.253 372 I CB 0.367 38.434 38.000 0.113 0.000 1.396 372 I HN 0.665 nan 8.210 nan 0.000 0.476 373 A N 7.892 130.838 122.820 0.210 0.000 2.520 373 A HA 0.298 4.618 4.320 0.001 0.000 0.245 373 A C 0.235 177.757 177.584 -0.105 0.000 1.072 373 A CA -0.145 51.786 52.037 -0.177 0.000 0.761 373 A CB 0.026 18.895 19.000 -0.219 0.000 1.004 373 A HN 0.704 nan 8.150 nan 0.000 0.499 374 L N 3.159 124.295 121.223 -0.145 0.000 2.313 374 L HA 0.160 4.501 4.340 0.001 0.000 0.282 374 L C 1.686 178.527 176.870 -0.049 0.000 1.092 374 L CA -0.355 54.453 54.840 -0.053 0.000 0.831 374 L CB 0.949 42.986 42.059 -0.038 0.000 1.159 374 L HN 1.011 nan 8.230 nan 0.000 0.442 375 K N 1.370 121.759 120.400 -0.019 0.000 2.642 375 K HA -0.174 4.147 4.320 0.001 0.000 0.194 375 K C 0.292 176.895 176.600 0.005 0.000 1.039 375 K CA 0.316 56.600 56.287 -0.005 0.000 0.947 375 K CB -0.289 32.214 32.500 0.005 0.000 0.784 375 K HN 0.573 nan 8.250 nan 0.000 0.491 376 D N 2.404 122.808 120.400 0.006 0.000 2.629 376 D HA -0.146 4.494 4.640 0.001 0.000 0.228 376 D C 1.042 177.371 176.300 0.048 0.000 1.127 376 D CA 0.620 54.635 54.000 0.024 0.000 0.855 376 D CB 0.865 41.682 40.800 0.028 0.000 1.180 376 D HN 0.481 nan 8.370 nan 0.000 0.484 377 E N 1.538 121.765 120.200 0.045 0.000 2.021 377 E HA -0.205 4.145 4.350 0.001 0.000 0.200 377 E C 0.299 176.941 176.600 0.070 0.000 1.015 377 E CA 0.949 57.379 56.400 0.049 0.000 0.824 377 E CB -0.778 28.947 29.700 0.043 0.000 0.762 377 E HN 0.405 nan 8.360 nan 0.000 0.454 378 T N 2.607 117.221 114.554 0.100 0.000 2.778 378 T HA -0.027 4.324 4.350 0.001 0.000 0.282 378 T C -0.026 174.759 174.700 0.141 0.000 0.983 378 T CA 0.053 62.232 62.100 0.132 0.000 1.193 378 T CB -0.048 68.935 68.868 0.190 0.000 0.938 378 T HN 0.214 nan 8.240 nan 0.000 0.523 379 N N 5.249 123.984 118.700 0.058 0.000 2.437 379 N HA 0.148 4.888 4.740 0.001 0.000 0.259 379 N C -1.378 174.100 175.510 -0.054 0.000 0.983 379 N CA -2.379 50.669 53.050 -0.003 0.000 0.937 379 N CB 1.903 40.391 38.487 0.000 0.000 1.122 379 N HN 0.218 nan 8.380 nan 0.000 0.499 380 P HA -0.166 nan 4.420 nan 0.000 0.216 380 P C 1.614 178.933 177.300 0.031 0.000 1.153 380 P CA 1.178 64.139 63.100 -0.231 0.000 0.858 380 P CB 0.594 31.930 31.700 -0.608 0.000 0.789 381 I N 0.195 120.799 120.570 0.058 0.000 2.163 381 I HA -0.197 3.974 4.170 0.001 0.000 0.240 381 I C 2.635 178.851 176.117 0.165 0.000 1.081 381 I CA 1.551 62.951 61.300 0.167 0.000 1.353 381 I CB -0.764 37.321 38.000 0.141 0.000 1.054 381 I HN -0.035 nan 8.210 nan 0.000 0.407 382 E N 0.407 120.626 120.200 0.032 0.000 2.153 382 E HA -0.272 4.079 4.350 0.001 0.000 0.194 382 E C 2.015 178.475 176.600 -0.233 0.000 0.988 382 E CA 1.058 57.391 56.400 -0.112 0.000 0.811 382 E CB -0.075 29.535 29.700 -0.149 0.000 0.746 382 E HN 0.470 nan 8.360 nan 0.000 0.466 383 E N 0.005 120.169 120.200 -0.060 0.000 2.152 383 E HA -0.173 4.178 4.350 0.001 0.000 0.192 383 E C 1.719 178.429 176.600 0.183 0.000 0.983 383 E CA 0.633 57.044 56.400 0.017 0.000 0.818 383 E CB -0.053 29.721 29.700 0.124 0.000 0.758 383 E HN 0.309 nan 8.360 nan 0.000 0.467 384 W N 1.863 123.218 121.300 0.091 0.000 2.358 384 W HA -0.176 4.485 4.660 0.000 0.000 0.303 384 W C 1.812 178.408 176.519 0.128 0.000 1.208 384 W CA 1.668 59.117 57.345 0.172 0.000 1.274 384 W CB -0.276 29.258 29.460 0.123 0.000 1.138 384 W HN 0.062 nan 8.180 nan 0.000 0.515 385 Q N -1.022 118.631 119.800 -0.246 0.000 2.096 385 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 385 Q C 2.049 177.948 176.000 -0.168 0.000 0.982 385 Q CA 2.148 57.688 55.803 -0.438 0.000 0.850 385 Q CB -0.851 27.740 28.738 -0.246 0.000 0.901 385 Q HN 0.568 nan 8.270 nan 0.000 0.422 386 H N 0.059 119.069 119.070 -0.099 0.000 2.387 386 H HA -0.092 4.465 4.556 0.001 0.000 0.299 386 H C 2.093 177.393 175.328 -0.047 0.000 1.090 386 H CA 0.943 56.959 56.048 -0.054 0.000 1.332 386 H CB 0.090 29.849 29.762 -0.005 0.000 1.386 386 H HN 0.204 nan 8.280 nan 0.000 0.516 387 I N 0.471 121.113 120.570 0.120 0.000 2.286 387 I HA -0.196 3.974 4.170 0.001 0.000 0.245 387 I C 2.590 178.735 176.117 0.045 0.000 1.104 387 I CA 1.011 62.384 61.300 0.123 0.000 1.397 387 I CB -0.214 37.949 38.000 0.272 0.000 1.072 387 I HN 0.335 nan 8.210 nan 0.000 0.417 388 E N 0.849 120.965 120.200 -0.140 0.000 2.153 388 E HA -0.188 4.163 4.350 0.001 0.000 0.194 388 E C 0.946 177.474 176.600 -0.119 0.000 0.988 388 E CA 0.745 57.019 56.400 -0.210 0.000 0.811 388 E CB 0.259 29.554 29.700 -0.675 0.000 0.746 388 E HN 0.368 nan 8.360 nan 0.000 0.466 396 G N 0.676 109.481 108.800 0.009 0.000 2.408 396 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 396 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 396 G C 1.466 176.394 174.900 0.047 0.000 1.150 396 G CA 1.674 46.801 45.100 0.045 0.000 0.776 396 G HN 0.456 nan 8.290 nan 0.000 0.542 397 S N 0.302 116.029 115.700 0.045 0.000 2.507 397 S HA 0.057 4.527 4.470 0.001 0.000 0.235 397 S C 2.065 176.661 174.600 -0.008 0.000 0.988 397 S CA 0.780 59.005 58.200 0.041 0.000 0.944 397 S CB -0.217 63.001 63.200 0.030 0.000 0.762 397 S HN 0.408 nan 8.310 nan 0.000 0.526 398 I N 0.489 121.026 120.570 -0.054 0.000 3.035 398 I HA 0.170 4.340 4.170 0.001 0.000 0.271 398 I C 2.789 178.815 176.117 -0.151 0.000 1.190 398 I CA 0.333 61.584 61.300 -0.082 0.000 1.472 398 I CB -0.145 37.810 38.000 -0.076 0.000 1.116 398 I HN 0.209 nan 8.210 nan 0.000 0.443 399 R N 0.889 121.224 120.500 -0.276 0.000 2.127 399 R HA -0.038 4.303 4.340 0.001 0.000 0.217 399 R C 0.170 176.109 176.300 -0.601 0.000 1.074 399 R CA 0.976 56.758 56.100 -0.530 0.000 0.991 399 R CB 0.266 30.054 30.300 -0.855 0.000 0.895 399 R HN 0.297 nan 8.270 nan 0.000 0.450 400 Y N 0.453 120.744 120.300 -0.016 0.000 2.553 400 Y HA 0.324 4.874 4.550 0.001 0.000 0.369 400 Y C -1.758 174.159 175.900 0.029 0.000 0.964 400 Y CA -2.307 55.811 58.100 0.030 0.000 1.156 400 Y CB 1.300 39.776 38.460 0.028 0.000 1.218 400 Y HN 0.106 nan 8.280 nan 0.000 0.630 401 P HA -0.302 nan 4.420 nan 0.000 0.216 401 P C 1.497 178.749 177.300 -0.079 0.000 1.153 401 P CA 2.104 65.195 63.100 -0.015 0.000 0.858 401 P CB 0.363 32.034 31.700 -0.049 0.000 0.789 402 A N -1.368 121.352 122.820 -0.166 0.000 2.070 402 A HA -0.119 4.201 4.320 0.001 0.000 0.220 402 A C 1.718 178.896 177.584 -0.677 0.000 1.159 402 A CA 1.115 52.882 52.037 -0.450 0.000 0.656 402 A CB -1.615 17.013 19.000 -0.620 0.000 0.800 402 A HN 0.286 nan 8.150 nan 0.000 0.453 403 W N -0.737 120.475 121.300 -0.146 0.000 3.220 403 W HA 0.286 4.947 4.660 0.001 0.000 0.328 403 W C 0.542 176.974 176.519 -0.144 0.000 1.205 403 W CA -0.516 56.712 57.345 -0.195 0.000 1.773 403 W CB -0.221 29.077 29.460 -0.270 0.000 1.086 403 W HN 0.217 nan 8.180 nan 0.000 0.622 404 N N 0.882 119.608 118.700 0.044 0.000 2.447 404 N HA 0.276 5.017 4.740 0.001 0.000 0.263 404 N C 1.232 176.733 175.510 -0.015 0.000 1.226 404 N CA 2.055 55.122 53.050 0.028 0.000 0.906 404 N CB 0.671 39.165 38.487 0.011 0.000 1.060 404 N HN 0.259 nan 8.380 nan 0.000 0.468 405 G N 2.825 111.626 108.800 0.002 0.000 2.225 405 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 405 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 405 G C 0.691 175.580 174.900 -0.019 0.000 0.988 405 G CA 0.466 45.561 45.100 -0.008 0.000 0.625 405 G HN 0.492 nan 8.290 nan 0.000 0.527 406 I N 0.417 120.968 120.570 -0.031 0.000 2.900 406 I HA 0.376 4.547 4.170 0.001 0.000 0.251 406 I C 1.615 177.753 176.117 0.036 0.000 1.102 406 I CA 0.336 61.608 61.300 -0.048 0.000 1.457 406 I CB -0.746 37.171 38.000 -0.138 0.000 1.285 406 I HN 0.111 nan 8.210 nan 0.000 0.459 407 I N 1.660 122.260 120.570 0.051 0.000 2.371 407 I HA 0.047 4.217 4.170 0.001 0.000 0.290 407 I C 0.956 177.084 176.117 0.019 0.000 1.028 407 I CA -0.183 61.118 61.300 0.001 0.000 1.345 407 I CB 1.235 39.103 38.000 -0.220 0.000 1.407 407 I HN 0.122 nan 8.210 nan 0.000 0.501 408 S N 4.943 120.677 115.700 0.057 0.000 2.715 408 S HA -0.180 4.290 4.470 0.001 0.000 0.318 408 S C 1.129 175.761 174.600 0.052 0.000 1.242 408 S CA 0.344 58.581 58.200 0.062 0.000 1.044 408 S CB 0.476 63.726 63.200 0.083 0.000 0.760 408 S HN 0.777 nan 8.310 nan 0.000 0.501 409 Q N 2.885 122.720 119.800 0.057 0.000 2.119 409 Q HA -0.166 4.174 4.340 0.001 0.000 0.201 409 Q C 1.979 178.031 176.000 0.087 0.000 0.972 409 Q CA 1.876 57.719 55.803 0.066 0.000 0.847 409 Q CB -0.254 28.518 28.738 0.058 0.000 0.903 409 Q HN 0.963 nan 8.270 nan 0.000 0.433 410 E N -0.587 119.665 120.200 0.087 0.000 2.130 410 E HA -0.195 4.155 4.350 0.001 0.000 0.196 410 E C 1.795 178.484 176.600 0.148 0.000 0.998 410 E CA 1.443 57.909 56.400 0.110 0.000 0.806 410 E CB 0.146 29.900 29.700 0.090 0.000 0.738 410 E HN 0.311 nan 8.360 nan 0.000 0.459 411 V N 0.976 120.963 119.914 0.122 0.000 2.302 411 V HA -0.226 3.895 4.120 0.001 0.000 0.243 411 V C 2.428 178.598 176.094 0.127 0.000 1.036 411 V CA 1.277 63.661 62.300 0.140 0.000 1.020 411 V CB -0.378 31.495 31.823 0.084 0.000 0.657 411 V HN 0.320 nan 8.190 nan 0.000 0.453 412 L N -0.059 121.200 121.223 0.061 0.000 2.079 412 L HA -0.210 4.131 4.340 0.001 0.000 0.210 412 L C 2.349 179.342 176.870 0.204 0.000 1.081 412 L CA 1.559 56.460 54.840 0.102 0.000 0.752 412 L CB -0.741 41.407 42.059 0.149 0.000 0.896 412 L HN 0.381 nan 8.230 nan 0.000 0.433 413 D N -0.960 119.543 120.400 0.172 0.000 2.117 413 D HA -0.216 4.424 4.640 0.001 0.000 0.198 413 D C 1.888 178.306 176.300 0.196 0.000 0.982 413 D CA 1.185 55.282 54.000 0.162 0.000 0.828 413 D CB -0.219 40.664 40.800 0.138 0.000 0.967 413 D HN 0.307 nan 8.370 nan 0.000 0.464 414 Y N 1.648 122.030 120.300 0.136 0.000 2.097 414 Y HA -0.219 4.331 4.550 0.001 0.000 0.282 414 Y C 2.191 178.207 175.900 0.193 0.000 1.152 414 Y CA 1.162 59.365 58.100 0.172 0.000 1.136 414 Y CB -0.677 37.882 38.460 0.165 0.000 0.975 414 Y HN -0.087 nan 8.280 nan 0.000 0.498 415 L N -0.047 121.138 121.223 -0.063 0.000 1.989 415 L HA -0.205 4.135 4.340 0.001 0.000 0.211 415 L C 2.807 179.704 176.870 0.045 0.000 1.071 415 L CA 2.356 57.118 54.840 -0.129 0.000 0.749 415 L CB -1.611 40.419 42.059 -0.050 0.000 0.890 415 L HN 0.432 nan 8.230 nan 0.000 0.431 416 S N -1.290 114.522 115.700 0.186 0.000 2.368 416 S HA -0.268 4.203 4.470 0.001 0.000 0.226 416 S C 2.108 176.734 174.600 0.042 0.000 1.044 416 S CA 1.984 60.257 58.200 0.122 0.000 1.062 416 S CB -0.515 62.728 63.200 0.073 0.000 0.931 416 S HN 0.690 nan 8.310 nan 0.000 0.440 417 S N 0.148 115.869 115.700 0.035 0.000 2.354 417 S HA -0.149 4.321 4.470 0.001 0.000 0.219 417 S C 1.537 176.144 174.600 0.013 0.000 1.035 417 S CA 1.583 59.798 58.200 0.025 0.000 1.037 417 S CB -1.013 62.225 63.200 0.062 0.000 0.956 417 S HN 0.720 nan 8.310 nan 0.000 0.428 418 Y N 2.368 122.565 120.300 -0.171 0.000 2.096 418 Y HA -0.278 4.272 4.550 0.001 0.000 0.278 418 Y C 2.026 177.888 175.900 -0.064 0.000 1.192 418 Y CA 1.644 59.652 58.100 -0.154 0.000 1.143 418 Y CB -0.405 37.843 38.460 -0.354 0.000 0.963 418 Y HN 0.139 nan 8.280 nan 0.000 0.505 419 I N 0.764 121.393 120.570 0.099 0.000 2.113 419 I HA -0.338 3.832 4.170 0.001 0.000 0.238 419 I C 2.087 178.171 176.117 -0.055 0.000 1.070 419 I CA 1.620 62.943 61.300 0.038 0.000 1.332 419 I CB -1.565 36.491 38.000 0.094 0.000 1.044 419 I HN 0.401 nan 8.210 nan 0.000 0.402 420 N N 0.705 119.380 118.700 -0.042 0.000 2.084 420 N HA -0.199 4.541 4.740 0.001 0.000 0.190 420 N C 1.855 177.325 175.510 -0.067 0.000 1.030 420 N CA 0.798 53.817 53.050 -0.052 0.000 0.849 420 N CB -0.470 37.992 38.487 -0.042 0.000 1.012 420 N HN 0.262 nan 8.380 nan 0.000 0.423 421 R N 1.689 122.142 120.500 -0.078 0.000 2.377 421 R HA -0.007 4.333 4.340 0.001 0.000 0.207 421 R C 0.437 176.658 176.300 -0.132 0.000 1.075 421 R CA 0.241 56.292 56.100 -0.082 0.000 1.035 421 R CB -0.084 30.181 30.300 -0.057 0.000 0.857 421 R HN 0.101 nan 8.270 nan 0.000 0.475 422 R N 0.000 120.400 120.500 -0.166 0.000 2.786 422 R HA 0.000 4.340 4.340 0.001 0.000 0.208 422 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 422 R CB 0.000 30.165 30.300 -0.224 0.000 0.687 422 R HN 0.000 nan 8.270 nan 0.000 0.535