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 1qh8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQTIDKINSC YPLFEQDEYQ ELFRNKRQLE EAHDAQRVQE VFAWTTTAEY DATA SEQUENCE EALNFRREAL TVDPAKACQP LGAVLCSLGF ANTLPYVHGS QGCVAYFRTY DATA SEQUENCE FNRHFKEPIA CVSDSMTEDA AVFGGNNNMN LGLQNASALY KPEIIAVSTT DATA SEQUENCE CMAEVIGDDL QAFIANAKKD GFVDSSIAVP HAHTPSFIGS HVTGWDNMFE DATA SEQUENCE GFAKTFTADY QGQPGKLPKL NLVTGFETYL GNFRVLKRMM EQMAVPCSLL DATA SEQUENCE SDPSEVLDTP ADGHYRMYSG GTTQQEMKEA PDAIDTLLLQ PWQLLKSKKV DATA SEQUENCE VQEMWNQPAT EVAIPLGLAA TDELLMTVSQ LSGKPIADAL TLERGRLVDM DATA SEQUENCE MLDSHTWLHG KKFGLYGDPD FVMGLTRFLL ELGCEPTVIL SHNANKRWQK DATA SEQUENCE AMNKMLDASP YGRDSEVFIN CDLWHFRSLM FTRQPDFMIG NSYGKFIQRD DATA SEQUENCE TLAKGKAFEV PLIRLGFPLF DRHHLHRQTT WGYEGAMNIV TTLVNAVLEK DATA SEQUENCE LDSDTSQLGK TDYSFDLVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 Q N 0.903 120.705 119.800 0.003 0.000 2.389 2 Q HA 0.605 4.942 4.340 -0.004 0.000 0.277 2 Q C -0.931 175.060 176.000 -0.015 0.000 1.082 2 Q CA -0.608 55.188 55.803 -0.011 0.000 0.810 2 Q CB 2.380 31.110 28.738 -0.014 0.000 1.374 2 Q HN 1.002 nan 8.270 nan 0.000 0.422 3 T N -1.952 112.590 114.554 -0.021 0.000 2.902 3 T HA 0.375 4.723 4.350 -0.004 0.000 0.283 3 T C 1.026 175.716 174.700 -0.018 0.000 1.009 3 T CA -0.639 61.450 62.100 -0.018 0.000 1.051 3 T CB 0.980 69.837 68.868 -0.020 0.000 0.999 3 T HN 0.487 nan 8.240 nan 0.000 0.474 4 I N 2.109 122.671 120.570 -0.014 0.000 2.315 4 I HA 0.037 4.205 4.170 -0.004 0.000 0.248 4 I C 2.385 178.494 176.117 -0.013 0.000 1.117 4 I CA 2.334 63.627 61.300 -0.012 0.000 1.404 4 I CB -0.805 37.190 38.000 -0.009 0.000 1.071 4 I HN 0.958 nan 8.210 nan 0.000 0.419 5 D N -0.096 120.296 120.400 -0.013 0.000 2.317 5 D HA -0.064 4.573 4.640 -0.004 0.000 0.211 5 D C 1.409 177.699 176.300 -0.017 0.000 0.966 5 D CA 0.774 54.766 54.000 -0.013 0.000 0.876 5 D CB -0.145 40.648 40.800 -0.011 0.000 0.927 5 D HN 0.312 nan 8.370 nan 0.000 0.519 6 K N 0.285 120.672 120.400 -0.022 0.000 2.803 6 K HA 0.384 4.702 4.320 -0.004 0.000 0.229 6 K C -1.488 175.089 176.600 -0.038 0.000 1.084 6 K CA -0.423 55.847 56.287 -0.028 0.000 1.063 6 K CB 0.801 33.283 32.500 -0.029 0.000 1.254 6 K HN 0.188 nan 8.250 nan 0.000 0.551 7 I N 3.014 123.562 120.570 -0.037 0.000 2.496 7 I HA 0.094 4.262 4.170 -0.004 0.000 0.285 7 I C 0.077 176.154 176.117 -0.068 0.000 1.080 7 I CA -0.385 60.887 61.300 -0.047 0.000 1.404 7 I CB 0.646 38.624 38.000 -0.036 0.000 1.403 7 I HN 0.394 nan 8.210 nan 0.000 0.539 8 N N 4.827 123.469 118.700 -0.097 0.000 2.421 8 N HA 0.294 5.032 4.740 -0.004 0.000 0.285 8 N C -0.507 174.902 175.510 -0.168 0.000 1.027 8 N CA -0.330 52.636 53.050 -0.140 0.000 0.918 8 N CB 1.745 40.120 38.487 -0.188 0.000 1.152 8 N HN 0.482 nan 8.380 nan 0.000 0.485 9 S N 0.399 116.014 115.700 -0.142 0.000 2.617 9 S HA 0.032 4.500 4.470 -0.004 0.000 0.259 9 S C 1.868 176.322 174.600 -0.243 0.000 1.301 9 S CA -0.744 57.373 58.200 -0.137 0.000 0.984 9 S CB 0.452 63.622 63.200 -0.051 0.000 0.954 9 S HN 0.808 nan 8.310 nan 0.000 0.572 10 C N 0.093 119.254 119.300 -0.232 0.000 2.269 10 C HA -0.244 4.214 4.460 -0.004 0.000 0.264 10 C C 1.233 176.089 174.990 -0.223 0.000 1.112 10 C CA 0.832 59.667 59.018 -0.304 0.000 1.805 10 C CB -1.692 26.126 27.740 0.130 0.000 1.958 10 C HN 0.759 nan 8.230 nan 0.000 0.418 11 Y N 5.151 125.413 120.300 -0.064 0.000 2.367 11 Y HA 0.538 5.086 4.550 -0.004 0.000 0.342 11 Y C -1.994 173.870 175.900 -0.060 0.000 0.979 11 Y CA -2.492 55.593 58.100 -0.024 0.000 1.161 11 Y CB 1.220 39.706 38.460 0.042 0.000 1.155 11 Y HN 0.294 nan 8.280 nan 0.000 0.503 12 P HA 0.045 nan 4.420 nan 0.000 0.274 12 P C 0.800 177.820 177.300 -0.466 0.000 1.673 12 P CA 0.000 62.519 63.100 -0.968 0.000 1.193 12 P CB 0.540 31.639 31.700 -1.002 0.000 1.571 13 L N 0.445 121.388 121.223 -0.467 0.000 1.990 13 L HA -0.134 4.204 4.340 -0.004 0.000 0.213 13 L C 1.681 178.294 176.870 -0.429 0.000 1.072 13 L CA 2.250 56.788 54.840 -0.504 0.000 0.755 13 L CB -1.400 40.157 42.059 -0.836 0.000 0.889 13 L HN -0.153 nan 8.230 nan 0.000 0.432 14 F N -0.151 119.680 119.950 -0.199 0.000 2.699 14 F HA 0.002 4.526 4.527 -0.004 0.000 0.298 14 F C 2.188 178.005 175.800 0.029 0.000 1.154 14 F CA 0.296 58.194 58.000 -0.171 0.000 1.457 14 F CB -0.710 38.284 39.000 -0.009 0.000 1.106 14 F HN 0.186 nan 8.300 nan 0.000 0.585 15 E N 0.218 120.491 120.200 0.121 0.000 2.427 15 E HA -0.053 4.295 4.350 -0.004 0.000 0.196 15 E C 0.642 177.289 176.600 0.079 0.000 1.028 15 E CA 0.238 56.706 56.400 0.112 0.000 0.864 15 E CB -0.291 29.429 29.700 0.033 0.000 0.813 15 E HN 0.509 nan 8.360 nan 0.000 0.514 16 Q N 0.945 120.796 119.800 0.085 0.000 2.421 16 Q HA -0.020 4.318 4.340 -0.004 0.000 0.255 16 Q C 0.569 176.601 176.000 0.055 0.000 1.013 16 Q CA -0.259 55.586 55.803 0.070 0.000 0.895 16 Q CB 0.629 29.425 28.738 0.096 0.000 1.271 16 Q HN -0.051 nan 8.270 nan 0.000 0.460 17 D N 1.735 122.139 120.400 0.008 0.000 2.133 17 D HA -0.239 4.398 4.640 -0.004 0.000 0.192 17 D C 1.765 178.022 176.300 -0.072 0.000 1.001 17 D CA 1.679 55.667 54.000 -0.021 0.000 0.844 17 D CB 0.003 40.787 40.800 -0.027 0.000 0.944 17 D HN 0.666 nan 8.370 nan 0.000 0.447 18 E N 0.079 120.204 120.200 -0.126 0.000 2.204 18 E HA -0.217 4.131 4.350 -0.004 0.000 0.195 18 E C 1.755 178.129 176.600 -0.376 0.000 0.990 18 E CA 1.009 57.255 56.400 -0.256 0.000 0.821 18 E CB -0.745 28.757 29.700 -0.330 0.000 0.750 18 E HN 0.443 nan 8.360 nan 0.000 0.477 19 Y N 1.223 121.412 120.300 -0.184 0.000 2.448 19 Y HA 0.064 4.612 4.550 -0.004 0.000 0.289 19 Y C 2.595 178.088 175.900 -0.678 0.000 1.114 19 Y CA 0.729 58.578 58.100 -0.417 0.000 1.235 19 Y CB 0.100 38.402 38.460 -0.262 0.000 1.045 19 Y HN -0.045 nan 8.280 nan 0.000 0.554 20 Q N 0.062 119.746 119.800 -0.193 0.000 2.119 20 Q HA -0.173 4.165 4.340 -0.004 0.000 0.201 20 Q C 2.392 178.361 176.000 -0.053 0.000 0.972 20 Q CA 1.560 57.315 55.803 -0.080 0.000 0.847 20 Q CB -0.523 28.234 28.738 0.032 0.000 0.903 20 Q HN 0.503 nan 8.270 nan 0.000 0.433 21 E N 0.860 121.009 120.200 -0.085 0.000 2.072 21 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 21 E C 2.132 178.703 176.600 -0.048 0.000 0.985 21 E CA 0.849 57.218 56.400 -0.052 0.000 0.801 21 E CB -0.500 29.159 29.700 -0.069 0.000 0.750 21 E HN 0.387 nan 8.360 nan 0.000 0.452 22 L N -0.187 120.962 121.223 -0.125 0.000 2.013 22 L HA -0.097 4.240 4.340 -0.004 0.000 0.212 22 L C 2.355 179.286 176.870 0.101 0.000 1.073 22 L CA 2.288 57.089 54.840 -0.065 0.000 0.753 22 L CB -0.702 41.278 42.059 -0.133 0.000 0.890 22 L HN 0.319 nan 8.230 nan 0.000 0.432 23 F N -0.099 119.883 119.950 0.054 0.000 2.171 23 F HA -0.118 4.406 4.527 -0.004 0.000 0.300 23 F C 2.649 178.461 175.800 0.020 0.000 1.090 23 F CA 1.095 59.114 58.000 0.033 0.000 1.293 23 F CB -1.138 37.887 39.000 0.041 0.000 1.013 23 F HN 0.077 nan 8.300 nan 0.000 0.486 24 R N 0.259 120.878 120.500 0.198 0.000 2.083 24 R HA -0.172 4.166 4.340 -0.004 0.000 0.237 24 R C 1.966 178.313 176.300 0.079 0.000 1.137 24 R CA 1.529 57.696 56.100 0.111 0.000 0.951 24 R CB -0.504 29.839 30.300 0.071 0.000 0.851 24 R HN 0.266 nan 8.270 nan 0.000 0.434 25 N N 0.759 119.500 118.700 0.069 0.000 2.188 25 N HA -0.171 4.566 4.740 -0.004 0.000 0.184 25 N C 1.577 177.119 175.510 0.053 0.000 1.018 25 N CA 1.079 54.157 53.050 0.046 0.000 0.858 25 N CB -0.150 38.354 38.487 0.028 0.000 0.989 25 N HN 0.247 nan 8.380 nan 0.000 0.426 26 K N 1.263 121.714 120.400 0.084 0.000 2.148 26 K HA -0.018 4.299 4.320 -0.004 0.000 0.204 26 K C 2.044 178.668 176.600 0.039 0.000 1.050 26 K CA 0.609 56.936 56.287 0.066 0.000 0.942 26 K CB 0.147 32.706 32.500 0.098 0.000 0.724 26 K HN 0.010 nan 8.250 nan 0.000 0.446 27 R N 0.786 121.314 120.500 0.047 0.000 2.120 27 R HA -0.126 4.212 4.340 -0.004 0.000 0.234 27 R C 1.906 178.211 176.300 0.008 0.000 1.123 27 R CA 1.536 57.648 56.100 0.021 0.000 0.975 27 R CB 0.016 30.335 30.300 0.031 0.000 0.866 27 R HN 0.352 nan 8.270 nan 0.000 0.446 28 Q N -0.136 119.673 119.800 0.015 0.000 2.364 28 Q HA -0.109 4.229 4.340 -0.004 0.000 0.209 28 Q C 1.376 177.374 176.000 -0.003 0.000 0.977 28 Q CA 0.885 56.691 55.803 0.005 0.000 0.885 28 Q CB 0.158 28.902 28.738 0.010 0.000 0.941 28 Q HN 0.387 nan 8.270 nan 0.000 0.464 29 L N -0.283 120.938 121.223 -0.003 0.000 2.667 29 L HA 0.079 4.416 4.340 -0.004 0.000 0.232 29 L C 1.092 177.950 176.870 -0.020 0.000 1.138 29 L CA 0.164 54.999 54.840 -0.009 0.000 0.921 29 L CB 0.375 42.433 42.059 -0.001 0.000 1.180 29 L HN 0.090 nan 8.230 nan 0.000 0.487 30 E N 0.043 120.227 120.200 -0.027 0.000 2.481 30 E HA 0.032 4.380 4.350 -0.004 0.000 0.198 30 E C -0.286 176.274 176.600 -0.066 0.000 1.027 30 E CA -0.147 56.228 56.400 -0.043 0.000 0.900 30 E CB 0.450 30.124 29.700 -0.042 0.000 0.993 30 E HN 0.275 nan 8.360 nan 0.000 0.482 31 E N 0.431 120.592 120.200 -0.065 0.000 2.228 31 E HA -0.225 4.122 4.350 -0.004 0.000 0.213 31 E C -0.482 176.025 176.600 -0.155 0.000 1.282 31 E CA 0.043 56.386 56.400 -0.095 0.000 0.707 31 E CB -1.185 28.455 29.700 -0.101 0.000 1.150 31 E HN 0.312 nan 8.360 nan 0.000 0.362 32 A N 1.511 124.266 122.820 -0.108 0.000 2.511 32 A HA 0.115 4.433 4.320 -0.004 0.000 0.242 32 A C 0.417 177.923 177.584 -0.130 0.000 1.069 32 A CA -0.139 51.832 52.037 -0.109 0.000 0.763 32 A CB 0.310 19.289 19.000 -0.035 0.000 1.001 32 A HN 0.324 nan 8.150 nan 0.000 0.498 33 H N 0.474 119.540 119.070 -0.006 0.000 2.998 33 H HA 0.158 4.712 4.556 -0.004 0.000 0.353 33 H C 1.081 176.409 175.328 -0.001 0.000 1.099 33 H CA 1.214 57.260 56.048 -0.004 0.000 1.393 33 H CB 0.167 29.929 29.762 -0.001 0.000 1.343 33 H HN 0.900 nan 8.280 nan 0.000 0.609 34 D N 0.698 121.174 120.400 0.128 0.000 2.400 34 D HA 0.289 4.927 4.640 -0.004 0.000 0.238 34 D C 1.275 177.615 176.300 0.067 0.000 1.157 34 D CA 0.186 54.227 54.000 0.069 0.000 0.889 34 D CB 0.449 41.279 40.800 0.049 0.000 1.199 34 D HN 0.622 nan 8.370 nan 0.000 0.436 35 A N 0.082 122.929 122.820 0.046 0.000 1.940 35 A HA -0.073 4.245 4.320 -0.004 0.000 0.219 35 A C 2.298 179.902 177.584 0.035 0.000 1.176 35 A CA 2.436 54.496 52.037 0.038 0.000 0.631 35 A CB -0.635 18.382 19.000 0.029 0.000 0.814 35 A HN 0.719 nan 8.150 nan 0.000 0.446 36 Q N -0.571 119.247 119.800 0.030 0.000 2.167 36 Q HA -0.162 4.176 4.340 -0.004 0.000 0.202 36 Q C 2.379 178.391 176.000 0.020 0.000 0.970 36 Q CA 1.885 57.703 55.803 0.024 0.000 0.855 36 Q CB -0.545 28.203 28.738 0.017 0.000 0.911 36 Q HN 0.772 nan 8.270 nan 0.000 0.438 37 R N -0.243 120.269 120.500 0.019 0.000 2.092 37 R HA 0.020 4.358 4.340 -0.004 0.000 0.231 37 R C 2.141 178.438 176.300 -0.005 0.000 1.119 37 R CA 1.902 57.999 56.100 -0.005 0.000 0.970 37 R CB -0.965 29.332 30.300 -0.005 0.000 0.864 37 R HN 0.386 nan 8.270 nan 0.000 0.440 38 V N 0.799 120.729 119.914 0.027 0.000 2.358 38 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 38 V C 2.339 178.482 176.094 0.082 0.000 1.047 38 V CA 2.061 64.388 62.300 0.044 0.000 1.035 38 V CB -0.642 31.214 31.823 0.055 0.000 0.658 38 V HN 0.385 nan 8.190 nan 0.000 0.452 39 Q N 0.786 120.629 119.800 0.072 0.000 2.061 39 Q HA -0.242 4.096 4.340 -0.004 0.000 0.204 39 Q C 2.049 178.126 176.000 0.127 0.000 0.984 39 Q CA 2.229 58.096 55.803 0.108 0.000 0.846 39 Q CB -0.406 28.372 28.738 0.066 0.000 0.902 39 Q HN 0.708 nan 8.270 nan 0.000 0.421 40 E N -1.018 119.219 120.200 0.063 0.000 2.058 40 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 40 E C 1.965 178.598 176.600 0.056 0.000 0.997 40 E CA 1.592 58.012 56.400 0.033 0.000 0.801 40 E CB -0.056 29.633 29.700 -0.019 0.000 0.746 40 E HN 0.215 nan 8.360 nan 0.000 0.450 41 V N 0.787 120.740 119.914 0.065 0.000 2.379 41 V HA -0.215 3.903 4.120 -0.004 0.000 0.245 41 V C 1.940 178.119 176.094 0.142 0.000 1.044 41 V CA 1.622 64.001 62.300 0.132 0.000 1.036 41 V CB -0.475 31.399 31.823 0.086 0.000 0.664 41 V HN 0.258 nan 8.190 nan 0.000 0.453 42 F N 1.902 121.850 119.950 -0.003 0.000 2.095 42 F HA -0.189 4.336 4.527 -0.004 0.000 0.298 42 F C 2.307 178.011 175.800 -0.160 0.000 1.104 42 F CA 1.643 59.599 58.000 -0.073 0.000 1.232 42 F CB -0.652 38.321 39.000 -0.045 0.000 0.987 42 F HN 0.070 nan 8.300 nan 0.000 0.475 43 A N -0.086 122.613 122.820 -0.201 0.000 1.917 43 A HA -0.284 4.034 4.320 -0.004 0.000 0.219 43 A C 2.109 179.475 177.584 -0.365 0.000 1.182 43 A CA 1.752 53.587 52.037 -0.338 0.000 0.633 43 A CB -2.010 16.948 19.000 -0.070 0.000 0.819 43 A HN 0.784 nan 8.150 nan 0.000 0.448 44 W N 1.792 122.865 121.300 -0.378 0.000 2.363 44 W HA -0.212 4.445 4.660 -0.004 0.000 0.296 44 W C 2.407 178.613 176.519 -0.522 0.000 1.212 44 W CA 2.776 59.926 57.345 -0.325 0.000 1.260 44 W CB -0.600 28.751 29.460 -0.183 0.000 1.131 44 W HN 0.421 nan 8.180 nan 0.000 0.530 45 T N -2.731 111.264 114.554 -0.931 0.000 3.051 45 T HA -0.153 4.195 4.350 -0.004 0.000 0.269 45 T C 1.521 175.475 174.700 -1.244 0.000 1.127 45 T CA 1.676 62.791 62.100 -1.642 0.000 1.107 45 T CB -1.014 67.121 68.868 -1.221 0.000 0.898 45 T HN 0.273 nan 8.240 nan 0.000 0.517 46 T N -0.027 113.808 114.554 -1.198 0.000 3.107 46 T HA 0.164 4.512 4.350 -0.004 0.000 0.249 46 T C 0.972 175.247 174.700 -0.708 0.000 1.096 46 T CA 0.185 61.437 62.100 -1.413 0.000 1.012 46 T CB -0.558 67.291 68.868 -1.698 0.000 0.977 46 T HN 0.633 nan 8.240 nan 0.000 0.527 47 T N -1.355 112.902 114.554 -0.495 0.000 2.847 47 T HA 0.726 5.074 4.350 -0.004 0.000 0.279 47 T C 1.709 176.317 174.700 -0.154 0.000 0.984 47 T CA -0.295 61.648 62.100 -0.262 0.000 0.988 47 T CB 1.267 70.032 68.868 -0.170 0.000 1.040 47 T HN 0.110 nan 8.240 nan 0.000 0.528 48 A N -0.080 122.685 122.820 -0.092 0.000 1.933 48 A HA -0.058 4.260 4.320 -0.004 0.000 0.218 48 A C 2.278 179.840 177.584 -0.037 0.000 1.175 48 A CA 1.722 53.726 52.037 -0.056 0.000 0.628 48 A CB -1.109 17.866 19.000 -0.041 0.000 0.814 48 A HN 1.037 nan 8.150 nan 0.000 0.444 49 E N -1.371 118.819 120.200 -0.017 0.000 2.058 49 E HA -0.267 4.080 4.350 -0.004 0.000 0.194 49 E C 1.843 178.430 176.600 -0.021 0.000 0.997 49 E CA 1.713 58.130 56.400 0.028 0.000 0.801 49 E CB -0.338 29.436 29.700 0.124 0.000 0.746 49 E HN 0.719 nan 8.360 nan 0.000 0.450 50 Y N 1.506 121.609 120.300 -0.328 0.000 2.181 50 Y HA -0.194 4.354 4.550 -0.004 0.000 0.288 50 Y C 2.274 178.021 175.900 -0.254 0.000 1.146 50 Y CA 2.207 59.983 58.100 -0.541 0.000 1.164 50 Y CB -0.188 37.689 38.460 -0.970 0.000 0.982 50 Y HN 0.136 nan 8.280 nan 0.000 0.515 51 E N -0.048 120.114 120.200 -0.062 0.000 2.085 51 E HA -0.269 4.079 4.350 -0.004 0.000 0.194 51 E C 2.251 178.910 176.600 0.097 0.000 0.994 51 E CA 1.251 57.674 56.400 0.039 0.000 0.801 51 E CB -0.336 29.385 29.700 0.035 0.000 0.743 51 E HN 0.553 nan 8.360 nan 0.000 0.453 52 A N 0.965 123.794 122.820 0.015 0.000 1.902 52 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 52 A C 2.211 179.821 177.584 0.044 0.000 1.181 52 A CA 1.318 53.382 52.037 0.045 0.000 0.623 52 A CB -0.662 18.349 19.000 0.017 0.000 0.818 52 A HN 0.322 nan 8.150 nan 0.000 0.443 53 L N -0.396 120.794 121.223 -0.056 0.000 2.083 53 L HA -0.194 4.143 4.340 -0.004 0.000 0.209 53 L C 2.536 179.324 176.870 -0.137 0.000 1.083 53 L CA 1.480 56.262 54.840 -0.097 0.000 0.752 53 L CB -0.704 41.259 42.059 -0.159 0.000 0.899 53 L HN 0.442 nan 8.230 nan 0.000 0.433 54 N N 0.702 119.258 118.700 -0.240 0.000 2.120 54 N HA -0.198 4.540 4.740 -0.004 0.000 0.188 54 N C 1.500 176.988 175.510 -0.036 0.000 1.024 54 N CA 1.583 54.505 53.050 -0.214 0.000 0.852 54 N CB -0.201 38.131 38.487 -0.258 0.000 1.003 54 N HN 0.183 nan 8.380 nan 0.000 0.424 55 F N 0.414 120.399 119.950 0.059 0.000 2.804 55 F HA 0.219 4.744 4.527 -0.004 0.000 0.303 55 F C 1.802 177.642 175.800 0.068 0.000 1.154 55 F CA 0.193 58.259 58.000 0.109 0.000 1.401 55 F CB 0.181 39.207 39.000 0.043 0.000 1.106 55 F HN -0.015 nan 8.300 nan 0.000 0.568 56 R N -0.261 120.324 120.500 0.143 0.000 2.300 56 R HA 0.127 4.464 4.340 -0.004 0.000 0.199 56 R C 0.593 176.931 176.300 0.063 0.000 0.920 56 R CA -0.152 56.003 56.100 0.091 0.000 1.046 56 R CB 0.102 30.436 30.300 0.057 0.000 0.984 56 R HN 0.130 nan 8.270 nan 0.000 0.493 57 R N 1.132 121.664 120.500 0.053 0.000 2.585 57 R HA -0.067 4.271 4.340 -0.004 0.000 0.275 57 R C 0.513 176.843 176.300 0.051 0.000 1.018 57 R CA 0.675 56.793 56.100 0.030 0.000 1.072 57 R CB 0.402 30.697 30.300 -0.008 0.000 0.953 57 R HN 0.274 nan 8.270 nan 0.000 0.419 58 E N 0.849 121.069 120.200 0.035 0.000 2.474 58 E HA 0.078 4.426 4.350 -0.004 0.000 0.215 58 E C 0.781 177.400 176.600 0.031 0.000 0.867 58 E CA 0.407 56.831 56.400 0.039 0.000 1.135 58 E CB 0.936 30.655 29.700 0.033 0.000 1.147 58 E HN 0.685 nan 8.360 nan 0.000 0.534 59 A N 0.492 123.321 122.820 0.016 0.000 1.975 59 A HA 0.226 4.544 4.320 -0.004 0.000 0.197 59 A C 0.514 178.095 177.584 -0.004 0.000 1.537 59 A CA -0.261 51.781 52.037 0.009 0.000 0.972 59 A CB 0.260 19.261 19.000 0.001 0.000 1.019 59 A HN 0.127 nan 8.150 nan 0.000 0.488 60 L N 1.712 122.921 121.223 -0.024 0.000 2.331 60 L HA 0.533 4.871 4.340 -0.004 0.000 0.278 60 L C -0.582 176.253 176.870 -0.058 0.000 1.106 60 L CA 0.764 55.572 54.840 -0.053 0.000 0.824 60 L CB 1.075 43.082 42.059 -0.085 0.000 1.142 60 L HN 0.136 nan 8.230 nan 0.000 0.443 61 T N 4.603 119.124 114.554 -0.054 0.000 2.823 61 T HA 0.676 5.024 4.350 -0.004 0.000 0.279 61 T C -0.937 173.698 174.700 -0.108 0.000 0.998 61 T CA -0.397 61.675 62.100 -0.046 0.000 0.994 61 T CB 1.428 70.323 68.868 0.045 0.000 0.960 61 T HN 0.391 nan 8.240 nan 0.000 0.448 62 V N 3.279 123.105 119.914 -0.146 0.000 2.577 62 V HA 0.346 4.463 4.120 -0.004 0.000 0.303 62 V C -0.824 175.214 176.094 -0.094 0.000 1.042 62 V CA -1.055 61.133 62.300 -0.188 0.000 0.872 62 V CB 1.674 33.281 31.823 -0.359 0.000 0.998 62 V HN 0.986 nan 8.190 nan 0.000 0.423 63 D N 3.359 123.694 120.400 -0.108 0.000 2.927 63 D HA -0.110 4.528 4.640 -0.004 0.000 0.236 63 D C -2.145 174.097 176.300 -0.097 0.000 1.163 63 D CA 0.394 54.332 54.000 -0.103 0.000 0.801 63 D CB -0.674 40.135 40.800 0.015 0.000 0.975 63 D HN 0.457 nan 8.370 nan 0.000 0.413 64 P HA 0.217 nan 4.420 nan 0.000 0.269 64 P C -0.258 177.082 177.300 0.066 0.000 1.215 64 P CA -0.217 62.965 63.100 0.137 0.000 0.780 64 P CB 0.903 32.689 31.700 0.143 0.000 0.898 65 A N 2.518 125.529 122.820 0.319 0.000 3.154 65 A HA 0.419 4.737 4.320 -0.004 0.000 0.310 65 A C 0.270 177.979 177.584 0.208 0.000 1.093 65 A CA -0.279 51.868 52.037 0.183 0.000 1.006 65 A CB -0.434 18.608 19.000 0.070 0.000 1.084 65 A HN 0.611 nan 8.150 nan 0.000 0.549 66 K N -1.550 118.918 120.400 0.113 0.000 2.615 66 K HA 0.843 5.160 4.320 -0.004 0.000 0.291 66 K C -0.697 175.936 176.600 0.054 0.000 1.017 66 K CA -0.516 55.836 56.287 0.108 0.000 0.882 66 K CB 1.162 33.635 32.500 -0.046 0.000 1.522 66 K HN 0.545 nan 8.250 nan 0.000 0.412 67 A N 0.114 123.016 122.820 0.138 0.000 2.475 67 A HA 0.778 5.095 4.320 -0.004 0.000 0.281 67 A C -0.552 177.107 177.584 0.125 0.000 1.263 67 A CA -0.476 51.576 52.037 0.026 0.000 0.776 67 A CB 0.674 19.602 19.000 -0.121 0.000 1.347 67 A HN 1.146 nan 8.150 nan 0.000 0.443 68 C N -1.187 118.157 119.300 0.073 0.000 2.362 68 C HA 0.527 4.984 4.460 -0.004 0.000 0.363 68 C C 1.478 176.512 174.990 0.072 0.000 1.220 68 C CA -0.302 58.760 59.018 0.074 0.000 2.379 68 C CB 0.373 28.170 27.740 0.094 0.000 2.351 68 C HN 0.925 nan 8.230 nan 0.000 0.582 69 Q N 1.785 121.604 119.800 0.031 0.000 2.029 69 Q HA -0.144 4.194 4.340 -0.004 0.000 0.209 69 Q C -0.282 175.726 176.000 0.013 0.000 0.999 69 Q CA 2.529 58.349 55.803 0.028 0.000 0.857 69 Q CB -1.435 27.300 28.738 -0.005 0.000 0.926 69 Q HN 0.746 nan 8.270 nan 0.000 0.415 70 P HA -0.196 nan 4.420 nan 0.000 0.217 70 P C 1.545 178.564 177.300 -0.468 0.000 1.148 70 P CA 1.059 64.026 63.100 -0.221 0.000 0.828 70 P CB -0.137 31.475 31.700 -0.148 0.000 0.783 71 L N 0.344 121.251 121.223 -0.527 0.000 2.043 71 L HA -0.095 4.243 4.340 -0.004 0.000 0.212 71 L C 2.564 179.641 176.870 0.345 0.000 1.075 71 L CA 2.562 57.261 54.840 -0.234 0.000 0.752 71 L CB -1.503 40.555 42.059 -0.001 0.000 0.891 71 L HN -0.025 nan 8.230 nan 0.000 0.432 72 G N -1.551 107.508 108.800 0.432 0.000 2.408 72 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 72 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 72 G C 1.603 176.757 174.900 0.423 0.000 1.150 72 G CA 0.658 46.193 45.100 0.725 0.000 0.776 72 G HN 0.618 nan 8.290 nan 0.000 0.542 73 A N 0.314 123.253 122.820 0.198 0.000 1.902 73 A HA 0.046 4.364 4.320 -0.004 0.000 0.217 73 A C 2.604 180.235 177.584 0.078 0.000 1.181 73 A CA 1.837 53.924 52.037 0.083 0.000 0.623 73 A CB -0.690 18.350 19.000 0.068 0.000 0.818 73 A HN 0.249 nan 8.150 nan 0.000 0.443 74 V N -0.293 119.689 119.914 0.113 0.000 2.287 74 V HA -0.261 3.857 4.120 -0.004 0.000 0.248 74 V C 2.504 178.659 176.094 0.101 0.000 1.053 74 V CA 2.087 64.479 62.300 0.153 0.000 1.027 74 V CB -0.823 31.135 31.823 0.226 0.000 0.646 74 V HN 0.592 nan 8.190 nan 0.000 0.447 75 L N -0.151 121.152 121.223 0.133 0.000 2.046 75 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 75 L C 2.465 179.290 176.870 -0.075 0.000 1.077 75 L CA 2.222 57.007 54.840 -0.092 0.000 0.747 75 L CB -0.917 41.054 42.059 -0.147 0.000 0.896 75 L HN 0.491 nan 8.230 nan 0.000 0.432 76 C N -1.188 117.985 119.300 -0.210 0.000 2.413 76 C HA -0.177 4.281 4.460 -0.004 0.000 0.276 76 C C 3.009 177.860 174.990 -0.232 0.000 1.236 76 C CA 1.472 60.118 59.018 -0.619 0.000 1.735 76 C CB -1.042 25.979 27.740 -1.198 0.000 2.031 76 C HN 0.686 nan 8.230 nan 0.000 0.474 77 S N 0.706 116.386 115.700 -0.034 0.000 2.382 77 S HA -0.087 4.381 4.470 -0.004 0.000 0.228 77 S C 1.596 176.283 174.600 0.146 0.000 1.027 77 S CA 1.535 59.843 58.200 0.180 0.000 0.991 77 S CB -0.417 62.936 63.200 0.255 0.000 0.823 77 S HN 0.678 nan 8.310 nan 0.000 0.469 78 L N 0.967 122.196 121.223 0.010 0.000 2.261 78 L HA -0.072 4.266 4.340 -0.004 0.000 0.216 78 L C 2.371 179.154 176.870 -0.145 0.000 1.114 78 L CA 0.912 55.718 54.840 -0.056 0.000 0.777 78 L CB -0.674 41.284 42.059 -0.170 0.000 0.910 78 L HN 0.396 nan 8.230 nan 0.000 0.440 79 G N -1.055 107.605 108.800 -0.233 0.000 2.848 79 G HA2 0.002 3.959 3.960 -0.004 0.000 0.208 79 G HA3 0.002 3.959 3.960 -0.004 0.000 0.208 79 G C 0.197 174.729 174.900 -0.613 0.000 1.152 79 G CA -0.197 44.639 45.100 -0.440 0.000 0.789 79 G HN 0.081 nan 8.290 nan 0.000 0.531 80 F N 0.098 119.907 119.950 -0.235 0.000 2.470 80 F HA 0.655 5.180 4.527 -0.003 0.000 0.329 80 F C 0.668 176.400 175.800 -0.113 0.000 1.072 80 F CA -1.363 56.516 58.000 -0.202 0.000 0.989 80 F CB 1.655 40.519 39.000 -0.227 0.000 1.193 80 F HN 0.020 nan 8.300 nan 0.000 0.481 81 A N 2.088 124.938 122.820 0.051 0.000 2.511 81 A HA 0.186 4.504 4.320 -0.004 0.000 0.242 81 A C 0.565 178.116 177.584 -0.056 0.000 1.069 81 A CA -0.324 51.703 52.037 -0.018 0.000 0.763 81 A CB -0.377 18.596 19.000 -0.046 0.000 1.001 81 A HN 0.893 nan 8.150 nan 0.000 0.498 82 N N 0.622 119.223 118.700 -0.165 0.000 2.716 82 N HA -0.133 4.605 4.740 -0.004 0.000 0.250 82 N C -0.443 174.754 175.510 -0.522 0.000 1.033 82 N CA 1.689 54.379 53.050 -0.601 0.000 0.727 82 N CB -1.354 36.860 38.487 -0.454 0.000 0.950 82 N HN 0.709 nan 8.380 nan 0.000 0.541 83 T N 0.949 115.423 114.554 -0.133 0.000 2.794 83 T HA 0.505 4.853 4.350 -0.004 0.000 0.280 83 T C 0.266 175.124 174.700 0.262 0.000 0.987 83 T CA -0.594 61.561 62.100 0.092 0.000 0.993 83 T CB 2.094 71.108 68.868 0.244 0.000 0.939 83 T HN 0.180 nan 8.240 nan 0.000 0.449 84 L N 6.540 127.920 121.223 0.261 0.000 2.276 84 L HA 0.517 4.855 4.340 -0.004 0.000 0.286 84 L C -2.652 174.370 176.870 0.253 0.000 1.024 84 L CA -2.272 52.751 54.840 0.305 0.000 0.826 84 L CB 0.878 43.134 42.059 0.329 0.000 1.211 84 L HN 0.301 nan 8.230 nan 0.000 0.422 85 P HA 0.105 nan 4.420 nan 0.000 0.268 85 P C -1.935 175.534 177.300 0.282 0.000 1.204 85 P CA 0.377 63.618 63.100 0.236 0.000 0.768 85 P CB 0.205 32.027 31.700 0.203 0.000 0.842 86 Y N 3.278 123.660 120.300 0.136 0.000 2.386 86 Y HA 0.469 5.017 4.550 -0.004 0.000 0.334 86 Y C -1.524 174.470 175.900 0.155 0.000 1.002 86 Y CA -1.077 57.107 58.100 0.140 0.000 1.068 86 Y CB 1.507 40.037 38.460 0.117 0.000 1.203 86 Y HN 0.070 nan 8.280 nan 0.000 0.443 87 V N 6.307 126.344 119.914 0.205 0.000 2.334 87 V HA 0.192 4.310 4.120 -0.004 0.000 0.281 87 V C -0.552 175.672 176.094 0.216 0.000 1.016 87 V CA -0.782 61.683 62.300 0.275 0.000 0.832 87 V CB 0.673 32.686 31.823 0.317 0.000 0.999 87 V HN 0.827 nan 8.190 nan 0.000 0.439 88 H N 3.923 123.157 119.070 0.273 0.000 2.878 88 H HA 0.620 5.174 4.556 -0.004 0.000 0.290 88 H C 0.458 175.883 175.328 0.161 0.000 1.065 88 H CA 1.374 57.574 56.048 0.253 0.000 1.477 88 H CB 0.461 30.398 29.762 0.293 0.000 1.484 88 H HN 0.969 nan 8.280 nan 0.000 0.504 89 G N 2.236 110.875 108.800 -0.268 0.000 2.439 89 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.186 89 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.186 89 G C -1.061 173.774 174.900 -0.108 0.000 1.260 89 G CA -0.332 44.659 45.100 -0.181 0.000 1.020 89 G HN 0.685 nan 8.290 nan 0.000 0.470 90 S N 0.231 115.899 115.700 -0.053 0.000 2.562 90 S HA 0.397 4.865 4.470 -0.004 0.000 0.275 90 S C 1.584 176.135 174.600 -0.083 0.000 1.281 90 S CA 0.726 58.892 58.200 -0.057 0.000 1.045 90 S CB 1.314 64.493 63.200 -0.034 0.000 0.962 90 S HN 0.808 nan 8.310 nan 0.000 0.503 91 Q N 4.087 123.827 119.800 -0.100 0.000 2.230 91 Q HA 0.011 4.349 4.340 -0.004 0.000 0.202 91 Q C 1.817 177.697 176.000 -0.199 0.000 0.963 91 Q CA 1.468 57.194 55.803 -0.129 0.000 0.866 91 Q CB -0.810 27.863 28.738 -0.109 0.000 0.931 91 Q HN 0.830 nan 8.270 nan 0.000 0.452 92 G N 1.534 110.205 108.800 -0.216 0.000 2.505 92 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.220 92 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.220 92 G C 1.469 176.097 174.900 -0.453 0.000 1.145 92 G CA 1.193 46.085 45.100 -0.346 0.000 0.761 92 G HN 0.526 nan 8.290 nan 0.000 0.571 93 C N -0.169 118.918 119.300 -0.355 0.000 2.398 93 C HA -0.039 4.419 4.460 -0.004 0.000 0.276 93 C C 3.039 177.363 174.990 -1.110 0.000 1.222 93 C CA 0.766 59.401 59.018 -0.639 0.000 1.746 93 C CB -1.147 26.373 27.740 -0.366 0.000 2.039 93 C HN 0.289 nan 8.230 nan 0.000 0.470 94 V N 1.384 120.953 119.914 -0.575 0.000 2.427 94 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 94 V C 2.754 178.732 176.094 -0.192 0.000 1.051 94 V CA 2.016 64.155 62.300 -0.269 0.000 1.048 94 V CB -1.272 30.522 31.823 -0.048 0.000 0.666 94 V HN 0.601 nan 8.190 nan 0.000 0.456 95 A N -0.746 121.924 122.820 -0.251 0.000 1.908 95 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 95 A C 2.098 179.626 177.584 -0.093 0.000 1.181 95 A CA 2.000 53.923 52.037 -0.190 0.000 0.627 95 A CB -0.726 18.091 19.000 -0.305 0.000 0.818 95 A HN 0.542 nan 8.150 nan 0.000 0.445 96 Y N -1.043 119.125 120.300 -0.220 0.000 2.263 96 Y HA -0.084 4.464 4.550 -0.004 0.000 0.292 96 Y C 2.157 178.045 175.900 -0.020 0.000 1.130 96 Y CA 0.497 58.504 58.100 -0.155 0.000 1.179 96 Y CB -0.965 37.350 38.460 -0.241 0.000 0.998 96 Y HN 0.345 nan 8.280 nan 0.000 0.532 97 F N -0.115 119.952 119.950 0.195 0.000 2.134 97 F HA -0.152 4.372 4.527 -0.004 0.000 0.299 97 F C 2.329 178.267 175.800 0.229 0.000 1.097 97 F CA 0.942 59.031 58.000 0.150 0.000 1.264 97 F CB -1.223 37.892 39.000 0.192 0.000 1.001 97 F HN -0.074 nan 8.300 nan 0.000 0.479 98 R N -0.275 120.461 120.500 0.393 0.000 2.070 98 R HA -0.127 4.211 4.340 -0.004 0.000 0.233 98 R C 2.165 178.652 176.300 0.312 0.000 1.137 98 R CA 2.031 58.336 56.100 0.341 0.000 0.945 98 R CB -1.158 29.263 30.300 0.201 0.000 0.845 98 R HN 0.193 nan 8.270 nan 0.000 0.430 99 T N 0.231 114.930 114.554 0.242 0.000 2.788 99 T HA -0.185 4.162 4.350 -0.004 0.000 0.268 99 T C 1.390 176.232 174.700 0.238 0.000 1.044 99 T CA 1.234 63.452 62.100 0.197 0.000 1.139 99 T CB -0.333 68.648 68.868 0.189 0.000 0.867 99 T HN 0.243 nan 8.240 nan 0.000 0.454 100 Y N 0.644 121.027 120.300 0.138 0.000 2.163 100 Y HA -0.032 4.516 4.550 -0.004 0.000 0.288 100 Y C 1.797 177.869 175.900 0.288 0.000 1.136 100 Y CA 0.771 58.959 58.100 0.146 0.000 1.147 100 Y CB -0.439 38.056 38.460 0.059 0.000 0.987 100 Y HN 0.173 nan 8.280 nan 0.000 0.509 101 F N -0.018 120.253 119.950 0.535 0.000 2.259 101 F HA -0.123 4.401 4.527 -0.004 0.000 0.298 101 F C 1.997 178.037 175.800 0.399 0.000 1.088 101 F CA 1.263 59.572 58.000 0.513 0.000 1.358 101 F CB -1.187 38.135 39.000 0.536 0.000 1.040 101 F HN 0.112 nan 8.300 nan 0.000 0.505 102 N N 0.075 119.032 118.700 0.428 0.000 2.104 102 N HA -0.176 4.562 4.740 -0.004 0.000 0.190 102 N C 1.746 177.333 175.510 0.129 0.000 1.024 102 N CA 1.180 54.373 53.050 0.238 0.000 0.853 102 N CB -0.165 38.402 38.487 0.133 0.000 1.008 102 N HN 0.227 nan 8.380 nan 0.000 0.424 103 R N -0.860 119.683 120.500 0.073 0.000 2.193 103 R HA -0.041 4.297 4.340 -0.004 0.000 0.213 103 R C 1.762 178.142 176.300 0.132 0.000 1.055 103 R CA 0.657 56.703 56.100 -0.090 0.000 0.995 103 R CB -0.081 29.862 30.300 -0.594 0.000 0.893 103 R HN 0.413 nan 8.270 nan 0.000 0.459 104 H N -0.415 118.746 119.070 0.151 0.000 2.329 104 H HA 0.006 4.559 4.556 -0.004 0.000 0.306 104 H C 1.133 176.237 175.328 -0.373 0.000 1.062 104 H CA 1.495 57.469 56.048 -0.123 0.000 1.364 104 H CB 0.073 29.675 29.762 -0.266 0.000 1.409 104 H HN 0.019 nan 8.280 nan 0.000 0.519 105 F N 0.343 120.194 119.950 -0.166 0.000 2.615 105 F HA 0.173 4.698 4.527 -0.004 0.000 0.297 105 F C 0.788 176.238 175.800 -0.582 0.000 1.124 105 F CA 0.457 58.070 58.000 -0.646 0.000 1.451 105 F CB 0.142 38.981 39.000 -0.267 0.000 1.103 105 F HN -0.023 nan 8.300 nan 0.000 0.569 106 K N 1.122 121.444 120.400 -0.130 0.000 3.117 106 K HA -0.182 4.136 4.320 -0.004 0.000 0.269 106 K C -0.796 175.816 176.600 0.020 0.000 1.098 106 K CA 0.413 56.650 56.287 -0.084 0.000 0.785 106 K CB -1.408 31.000 32.500 -0.152 0.000 1.242 106 K HN 0.249 nan 8.250 nan 0.000 0.491 107 E N -0.825 119.417 120.200 0.070 0.000 2.429 107 E HA 0.439 4.786 4.350 -0.004 0.000 0.276 107 E C -2.595 174.056 176.600 0.086 0.000 0.953 107 E CA -1.998 54.446 56.400 0.073 0.000 0.787 107 E CB 1.696 31.422 29.700 0.044 0.000 1.307 107 E HN -0.133 nan 8.360 nan 0.000 0.458 108 P HA 0.323 nan 4.420 nan 0.000 0.274 108 P C -0.390 176.968 177.300 0.097 0.000 1.237 108 P CA -0.257 62.889 63.100 0.077 0.000 0.793 108 P CB 0.808 32.560 31.700 0.087 0.000 0.977 109 I N 0.667 121.300 120.570 0.105 0.000 2.500 109 I HA 0.347 4.514 4.170 -0.004 0.000 0.286 109 I C -0.011 176.163 176.117 0.094 0.000 1.063 109 I CA -1.004 60.368 61.300 0.120 0.000 1.062 109 I CB 1.388 39.529 38.000 0.235 0.000 1.223 109 I HN 0.345 nan 8.210 nan 0.000 0.435 110 A N 5.317 128.173 122.820 0.060 0.000 2.301 110 A HA 0.650 4.967 4.320 -0.004 0.000 0.298 110 A C -0.390 177.224 177.584 0.050 0.000 1.185 110 A CA -0.302 51.738 52.037 0.005 0.000 0.830 110 A CB 0.895 19.862 19.000 -0.056 0.000 1.112 110 A HN 0.849 nan 8.150 nan 0.000 0.508 111 C N 2.838 122.157 119.300 0.031 0.000 3.199 111 C HA 0.589 5.046 4.460 -0.004 0.000 0.392 111 C C -0.737 174.274 174.990 0.034 0.000 1.050 111 C CA 0.071 59.148 59.018 0.097 0.000 1.222 111 C CB 0.454 28.318 27.740 0.205 0.000 1.595 111 C HN 1.518 nan 8.230 nan 0.000 0.560 112 V N 2.795 122.724 119.914 0.025 0.000 3.103 112 V HA 0.974 5.092 4.120 -0.004 0.000 0.318 112 V C -0.146 175.848 176.094 -0.167 0.000 1.114 112 V CA -0.271 61.990 62.300 -0.065 0.000 1.020 112 V CB 1.707 33.496 31.823 -0.057 0.000 1.085 112 V HN 1.041 nan 8.190 nan 0.000 0.446 113 S N -0.160 115.414 115.700 -0.210 0.000 2.648 113 S HA 0.590 5.058 4.470 -0.004 0.000 0.305 113 S C -0.216 174.192 174.600 -0.320 0.000 1.094 113 S CA 0.033 58.089 58.200 -0.240 0.000 0.983 113 S CB 1.769 64.894 63.200 -0.127 0.000 1.101 113 S HN 1.077 nan 8.310 nan 0.000 0.514 114 D N 0.329 120.580 120.400 -0.249 0.000 2.402 114 D HA 0.242 4.880 4.640 -0.004 0.000 0.216 114 D C -0.029 176.241 176.300 -0.051 0.000 1.128 114 D CA -0.208 53.731 54.000 -0.101 0.000 0.833 114 D CB -0.220 40.632 40.800 0.087 0.000 0.971 114 D HN 0.341 nan 8.370 nan 0.000 0.503 115 S N -0.165 115.490 115.700 -0.075 0.000 3.608 115 S HA -0.227 4.240 4.470 -0.004 0.000 0.382 115 S C 0.174 174.749 174.600 -0.042 0.000 0.945 115 S CA 0.111 58.277 58.200 -0.056 0.000 1.256 115 S CB -1.763 61.412 63.200 -0.042 0.000 0.913 115 S HN 0.499 nan 8.310 nan 0.000 0.518 116 M N 1.745 121.310 119.600 -0.058 0.000 2.219 116 M HA 0.253 4.731 4.480 -0.004 0.000 0.353 116 M C 1.144 177.431 176.300 -0.022 0.000 1.304 116 M CA 0.442 55.718 55.300 -0.040 0.000 1.115 116 M CB 0.642 33.194 32.600 -0.080 0.000 1.664 116 M HN 0.617 nan 8.290 nan 0.000 0.459 117 T N -1.786 112.769 114.554 0.002 0.000 2.633 117 T HA 0.358 4.705 4.350 -0.004 0.000 0.262 117 T C 0.820 175.533 174.700 0.022 0.000 0.920 117 T CA -0.865 61.238 62.100 0.005 0.000 1.062 117 T CB 0.869 69.739 68.868 0.004 0.000 1.390 117 T HN 0.653 nan 8.240 nan 0.000 0.549 118 E N 0.542 120.755 120.200 0.021 0.000 2.118 118 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 118 E C 1.577 178.207 176.600 0.051 0.000 0.992 118 E CA 1.607 58.022 56.400 0.025 0.000 0.804 118 E CB -0.254 29.457 29.700 0.018 0.000 0.741 118 E HN 0.550 nan 8.360 nan 0.000 0.458 119 D N 0.470 120.919 120.400 0.082 0.000 2.116 119 D HA -0.174 4.464 4.640 -0.004 0.000 0.193 119 D C 1.771 178.199 176.300 0.213 0.000 0.998 119 D CA 1.517 55.618 54.000 0.169 0.000 0.836 119 D CB -0.292 40.597 40.800 0.149 0.000 0.951 119 D HN 0.190 nan 8.370 nan 0.000 0.449 120 A N 0.369 123.268 122.820 0.131 0.000 2.119 120 A HA 0.129 4.447 4.320 -0.004 0.000 0.217 120 A C 2.194 179.841 177.584 0.105 0.000 1.153 120 A CA 1.540 53.656 52.037 0.131 0.000 0.692 120 A CB -0.397 18.648 19.000 0.076 0.000 0.799 120 A HN 0.218 nan 8.150 nan 0.000 0.458 121 A N -0.383 122.474 122.820 0.061 0.000 1.969 121 A HA 0.242 4.560 4.320 -0.004 0.000 0.218 121 A C 2.186 179.762 177.584 -0.013 0.000 1.169 121 A CA 1.814 53.868 52.037 0.028 0.000 0.635 121 A CB -0.817 18.189 19.000 0.010 0.000 0.810 121 A HN 1.014 nan 8.150 nan 0.000 0.445 122 V N -2.802 117.070 119.914 -0.069 0.000 2.500 122 V HA 0.160 4.278 4.120 -0.004 0.000 0.243 122 V C 2.136 178.018 176.094 -0.353 0.000 1.039 122 V CA 1.681 63.817 62.300 -0.273 0.000 1.053 122 V CB -0.590 nan 31.823 nan 0.000 0.695 122 V HN 0.352 nan 8.190 nan 0.000 0.463 123 F N 0.813 120.781 119.950 0.029 0.000 2.749 123 F HA 0.554 5.079 4.527 -0.003 0.000 0.300 123 F C 1.293 177.122 175.800 0.048 0.000 1.103 123 F CA 0.224 58.240 58.000 0.026 0.000 1.342 123 F CB 0.177 39.178 39.000 0.003 0.000 1.098 123 F HN 0.440 nan 8.300 nan 0.000 0.586 124 G N -0.158 108.772 108.800 0.217 0.000 2.663 124 G HA2 0.056 4.014 3.960 -0.004 0.000 0.686 124 G HA3 0.056 4.014 3.960 -0.004 0.000 0.686 124 G C 0.527 175.569 174.900 0.236 0.000 1.246 124 G CA -0.661 44.594 45.100 0.258 0.000 0.795 124 G HN 0.463 nan 8.290 nan 0.000 0.627 125 G N -0.678 108.346 108.800 0.373 0.000 3.383 125 G HA2 0.244 4.201 3.960 -0.004 0.000 0.251 125 G HA3 0.244 4.201 3.960 -0.004 0.000 0.251 125 G C 1.015 175.983 174.900 0.114 0.000 1.203 125 G CA 0.911 46.206 45.100 0.325 0.000 0.852 125 G HN 0.867 nan 8.290 nan 0.000 0.531 126 N N 0.529 118.932 118.700 -0.494 0.000 2.166 126 N HA -0.144 4.593 4.740 -0.004 0.000 0.186 126 N C 2.068 177.305 175.510 -0.455 0.000 1.019 126 N CA 0.895 53.342 53.050 -1.005 0.000 0.856 126 N CB 0.091 37.923 38.487 -1.090 0.000 0.993 126 N HN 0.144 nan 8.380 nan 0.000 0.426 127 N N 1.010 119.546 118.700 -0.274 0.000 2.106 127 N HA -0.103 4.635 4.740 -0.004 0.000 0.188 127 N C 1.159 176.566 175.510 -0.173 0.000 1.029 127 N CA 1.104 54.009 53.050 -0.242 0.000 0.848 127 N CB -0.698 37.688 38.487 -0.168 0.000 1.007 127 N HN 0.327 nan 8.380 nan 0.000 0.423 128 N N 0.849 119.518 118.700 -0.051 0.000 2.094 128 N HA -0.169 4.569 4.740 -0.004 0.000 0.191 128 N C 1.690 177.267 175.510 0.111 0.000 1.023 128 N CA 1.159 54.233 53.050 0.041 0.000 0.857 128 N CB -0.241 38.301 38.487 0.092 0.000 1.013 128 N HN 0.193 nan 8.380 nan 0.000 0.426 129 M N 0.761 120.442 119.600 0.134 0.000 2.086 129 M HA -0.059 4.419 4.480 -0.004 0.000 0.261 129 M C 1.218 177.486 176.300 -0.053 0.000 1.067 129 M CA 1.488 56.864 55.300 0.128 0.000 1.116 129 M CB -0.233 32.388 32.600 0.034 0.000 1.348 129 M HN 0.050 nan 8.290 nan 0.000 0.407 130 N N 0.209 118.727 118.700 -0.305 0.000 2.058 130 N HA -0.107 4.630 4.740 -0.004 0.000 0.191 130 N C 1.759 177.031 175.510 -0.396 0.000 1.037 130 N CA 1.747 54.416 53.050 -0.635 0.000 0.848 130 N CB -0.626 36.975 38.487 -1.476 0.000 1.021 130 N HN 0.407 nan 8.380 nan 0.000 0.422 131 L N -0.019 121.047 121.223 -0.261 0.000 2.156 131 L HA 0.000 4.338 4.340 -0.004 0.000 0.208 131 L C 2.375 179.295 176.870 0.084 0.000 1.095 131 L CA 1.081 55.906 54.840 -0.026 0.000 0.770 131 L CB -0.715 41.331 42.059 -0.022 0.000 0.914 131 L HN 0.210 nan 8.230 nan 0.000 0.439 132 G N 0.182 109.057 108.800 0.125 0.000 2.404 132 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.215 132 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.215 132 G C 1.620 176.743 174.900 0.372 0.000 1.174 132 G CA 0.363 45.617 45.100 0.257 0.000 0.780 132 G HN 0.200 nan 8.290 nan 0.000 0.537 133 L N 0.010 121.406 121.223 0.287 0.000 2.083 133 L HA -0.116 4.221 4.340 -0.004 0.000 0.209 133 L C 2.959 179.933 176.870 0.172 0.000 1.083 133 L CA 1.532 56.479 54.840 0.178 0.000 0.752 133 L CB -0.427 41.641 42.059 0.016 0.000 0.899 133 L HN 0.326 nan 8.230 nan 0.000 0.433 134 Q N 0.204 120.113 119.800 0.181 0.000 2.079 134 Q HA -0.198 4.140 4.340 -0.004 0.000 0.200 134 Q C 1.976 178.056 176.000 0.134 0.000 0.974 134 Q CA 1.594 57.503 55.803 0.176 0.000 0.840 134 Q CB 0.124 29.018 28.738 0.261 0.000 0.898 134 Q HN 0.478 nan 8.270 nan 0.000 0.430 135 N N 0.259 119.041 118.700 0.136 0.000 2.216 135 N HA -0.084 4.653 4.740 -0.004 0.000 0.183 135 N C 1.555 177.128 175.510 0.105 0.000 1.017 135 N CA 1.253 54.360 53.050 0.095 0.000 0.861 135 N CB -0.345 38.196 38.487 0.091 0.000 0.986 135 N HN 0.342 nan 8.380 nan 0.000 0.428 136 A N 0.286 123.228 122.820 0.204 0.000 1.898 136 A HA -0.102 4.216 4.320 -0.004 0.000 0.216 136 A C 2.458 180.191 177.584 0.247 0.000 1.181 136 A CA 1.825 54.047 52.037 0.307 0.000 0.620 136 A CB -0.820 18.427 19.000 0.411 0.000 0.819 136 A HN 0.312 nan 8.150 nan 0.000 0.442 137 S N -0.341 115.467 115.700 0.179 0.000 2.368 137 S HA -0.043 4.425 4.470 -0.004 0.000 0.225 137 S C 2.173 176.821 174.600 0.079 0.000 1.030 137 S CA 1.604 59.883 58.200 0.132 0.000 0.999 137 S CB -0.460 62.799 63.200 0.099 0.000 0.844 137 S HN 0.798 nan 8.310 nan 0.000 0.459 138 A N 0.736 123.580 122.820 0.041 0.000 1.898 138 A HA 0.089 4.407 4.320 -0.004 0.000 0.216 138 A C 2.069 179.605 177.584 -0.079 0.000 1.181 138 A CA 1.369 53.402 52.037 -0.007 0.000 0.620 138 A CB -0.627 18.369 19.000 -0.006 0.000 0.819 138 A HN 0.519 nan 8.150 nan 0.000 0.442 139 L N -2.472 118.627 121.223 -0.207 0.000 2.162 139 L HA 0.038 4.376 4.340 -0.004 0.000 0.205 139 L C 1.723 178.263 176.870 -0.550 0.000 1.086 139 L CA 1.471 56.012 54.840 -0.499 0.000 0.778 139 L CB -0.560 40.947 42.059 -0.921 0.000 0.928 139 L HN 0.502 nan 8.230 nan 0.000 0.446 140 Y N -0.882 119.495 120.300 0.129 0.000 2.467 140 Y HA 0.211 4.759 4.550 -0.004 0.000 0.250 140 Y C 0.602 176.648 175.900 0.243 0.000 1.155 140 Y CA -1.153 57.050 58.100 0.171 0.000 1.249 140 Y CB -0.357 38.215 38.460 0.187 0.000 1.146 140 Y HN -0.031 nan 8.280 nan 0.000 0.524 141 K N 0.692 121.240 120.400 0.248 0.000 3.356 141 K HA -0.191 4.127 4.320 -0.004 0.000 0.270 141 K C -2.751 173.964 176.600 0.190 0.000 0.901 141 K CA 0.098 56.500 56.287 0.191 0.000 0.688 141 K CB -1.347 31.243 32.500 0.150 0.000 1.460 141 K HN 0.284 nan 8.250 nan 0.000 0.458 142 P HA 0.031 nan 4.420 nan 0.000 0.274 142 P C 0.077 177.344 177.300 -0.056 0.000 1.231 142 P CA -0.084 63.005 63.100 -0.019 0.000 0.790 142 P CB 0.875 32.641 31.700 0.110 0.000 0.951 143 E N 0.484 120.601 120.200 -0.139 0.000 2.190 143 E HA 0.094 4.442 4.350 -0.004 0.000 0.191 143 E C 0.344 176.936 176.600 -0.013 0.000 0.978 143 E CA 0.667 57.029 56.400 -0.062 0.000 0.839 143 E CB 0.081 29.736 29.700 -0.074 0.000 0.787 143 E HN 0.449 nan 8.360 nan 0.000 0.473 144 I N 1.619 122.183 120.570 -0.011 0.000 2.466 144 I HA 0.325 4.493 4.170 -0.004 0.000 0.289 144 I C -0.694 175.441 176.117 0.030 0.000 1.026 144 I CA -0.635 60.682 61.300 0.030 0.000 1.078 144 I CB 2.105 40.178 38.000 0.120 0.000 1.249 144 I HN -0.115 nan 8.210 nan 0.000 0.429 145 I N 5.609 126.169 120.570 -0.018 0.000 2.354 145 I HA 0.451 4.619 4.170 -0.004 0.000 0.286 145 I C 0.188 176.260 176.117 -0.076 0.000 1.007 145 I CA -0.419 60.885 61.300 0.007 0.000 1.167 145 I CB 1.641 39.628 38.000 -0.022 0.000 1.320 145 I HN 0.620 nan 8.210 nan 0.000 0.458 146 A N 7.220 130.047 122.820 0.013 0.000 2.341 146 A HA 0.620 4.938 4.320 -0.004 0.000 0.326 146 A C -0.331 177.272 177.584 0.031 0.000 1.402 146 A CA -0.417 51.583 52.037 -0.062 0.000 0.957 146 A CB 0.365 19.444 19.000 0.131 0.000 1.151 146 A HN 0.458 nan 8.150 nan 0.000 0.533 147 V N 3.382 123.263 119.914 -0.054 0.000 2.465 147 V HA 0.536 4.654 4.120 -0.004 0.000 0.279 147 V C 0.650 176.780 176.094 0.060 0.000 1.045 147 V CA 0.267 62.588 62.300 0.036 0.000 0.938 147 V CB 0.997 32.750 31.823 -0.118 0.000 0.986 147 V HN 1.075 nan 8.190 nan 0.000 0.467 148 S N 3.120 118.910 115.700 0.149 0.000 2.841 148 S HA 0.898 5.365 4.470 -0.004 0.000 0.318 148 S C -0.263 174.432 174.600 0.157 0.000 1.127 148 S CA -0.382 57.883 58.200 0.107 0.000 0.883 148 S CB 2.231 65.491 63.200 0.100 0.000 1.271 148 S HN 0.859 nan 8.310 nan 0.000 0.567 149 T N -1.240 113.394 114.554 0.133 0.000 2.903 149 T HA 0.719 5.067 4.350 -0.004 0.000 0.299 149 T C -0.061 174.743 174.700 0.173 0.000 1.093 149 T CA -0.413 61.792 62.100 0.175 0.000 1.002 149 T CB 1.143 70.104 68.868 0.155 0.000 1.127 149 T HN 1.051 nan 8.240 nan 0.000 0.488 150 T N -1.554 113.105 114.554 0.174 0.000 2.881 150 T HA 0.316 4.664 4.350 -0.004 0.000 0.278 150 T C 1.934 176.725 174.700 0.151 0.000 0.982 150 T CA -0.230 61.974 62.100 0.174 0.000 0.989 150 T CB 0.390 69.344 68.868 0.145 0.000 1.058 150 T HN 1.133 nan 8.240 nan 0.000 0.529 151 C N 1.479 120.879 119.300 0.167 0.000 2.435 151 C HA 0.010 4.468 4.460 -0.004 0.000 0.279 151 C C 2.688 177.817 174.990 0.233 0.000 1.321 151 C CA 0.735 59.897 59.018 0.241 0.000 1.752 151 C CB -1.873 26.061 27.740 0.324 0.000 1.959 151 C HN 0.932 nan 8.230 nan 0.000 0.500 152 M N 2.556 122.244 119.600 0.147 0.000 2.065 152 M HA -0.099 4.379 4.480 -0.004 0.000 0.259 152 M C 2.569 178.938 176.300 0.116 0.000 1.069 152 M CA 2.485 57.849 55.300 0.106 0.000 1.110 152 M CB -0.514 32.118 32.600 0.054 0.000 1.328 152 M HN 0.430 nan 8.290 nan 0.000 0.405 153 A N 0.511 123.394 122.820 0.105 0.000 1.908 153 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 153 A C 1.913 179.613 177.584 0.194 0.000 1.181 153 A CA 1.978 54.097 52.037 0.138 0.000 0.627 153 A CB -0.834 18.251 19.000 0.143 0.000 0.818 153 A HN 0.659 nan 8.150 nan 0.000 0.445 154 E N -0.221 120.112 120.200 0.222 0.000 2.077 154 E HA -0.112 4.236 4.350 -0.004 0.000 0.193 154 E C 2.248 179.003 176.600 0.259 0.000 0.989 154 E CA 1.315 57.873 56.400 0.263 0.000 0.800 154 E CB -0.669 29.196 29.700 0.275 0.000 0.746 154 E HN 0.397 nan 8.360 nan 0.000 0.452 155 V N 2.506 122.568 119.914 0.247 0.000 2.343 155 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 155 V C 2.529 178.677 176.094 0.091 0.000 1.051 155 V CA 1.891 64.270 62.300 0.132 0.000 1.036 155 V CB -0.693 31.174 31.823 0.073 0.000 0.654 155 V HN 0.354 nan 8.190 nan 0.000 0.451 156 I N -0.991 119.640 120.570 0.101 0.000 3.111 156 I HA 0.291 4.459 4.170 -0.004 0.000 0.272 156 I C 1.438 177.611 176.117 0.094 0.000 1.268 156 I CA 0.999 62.351 61.300 0.087 0.000 1.467 156 I CB -0.660 37.396 38.000 0.093 0.000 1.087 156 I HN 0.389 nan 8.210 nan 0.000 0.467 157 G N 1.833 110.695 108.800 0.103 0.000 2.182 157 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.248 157 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.248 157 G C -0.429 174.497 174.900 0.043 0.000 1.042 157 G CA 0.190 45.331 45.100 0.067 0.000 0.775 157 G HN 0.521 nan 8.290 nan 0.000 0.501 158 D N 0.478 120.924 120.400 0.077 0.000 2.493 158 D HA 0.278 4.916 4.640 -0.004 0.000 0.240 158 D C 0.475 176.561 176.300 -0.356 0.000 1.142 158 D CA 0.300 54.246 54.000 -0.090 0.000 0.872 158 D CB 0.784 41.658 40.800 0.124 0.000 1.173 158 D HN 0.217 nan 8.370 nan 0.000 0.467 159 D N 3.293 123.260 120.400 -0.721 0.000 2.483 159 D HA 0.047 4.684 4.640 -0.004 0.000 0.220 159 D C 1.321 177.146 176.300 -0.792 0.000 1.173 159 D CA -0.212 53.469 54.000 -0.532 0.000 0.964 159 D CB 0.075 40.697 40.800 -0.298 0.000 1.046 159 D HN 0.329 nan 8.370 nan 0.000 0.517 160 L N 2.212 123.102 121.223 -0.555 0.000 1.990 160 L HA -0.264 4.074 4.340 -0.004 0.000 0.213 160 L C 2.444 178.938 176.870 -0.627 0.000 1.072 160 L CA 1.443 55.890 54.840 -0.655 0.000 0.755 160 L CB -0.340 41.293 42.059 -0.710 0.000 0.889 160 L HN 0.489 nan 8.230 nan 0.000 0.432 161 Q N -0.344 119.073 119.800 -0.638 0.000 2.077 161 Q HA -0.276 4.062 4.340 -0.004 0.000 0.206 161 Q C 2.219 178.088 176.000 -0.218 0.000 0.989 161 Q CA 2.257 57.775 55.803 -0.475 0.000 0.853 161 Q CB -0.133 28.475 28.738 -0.217 0.000 0.907 161 Q HN 0.544 nan 8.270 nan 0.000 0.418 162 A N -0.030 122.703 122.820 -0.144 0.000 1.933 162 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 162 A C 1.745 179.405 177.584 0.127 0.000 1.175 162 A CA 1.225 53.261 52.037 -0.001 0.000 0.628 162 A CB -0.761 18.264 19.000 0.042 0.000 0.814 162 A HN 0.479 nan 8.150 nan 0.000 0.444 163 F N 0.014 119.874 119.950 -0.150 0.000 2.134 163 F HA -0.080 4.445 4.527 -0.003 0.000 0.299 163 F C 2.182 177.882 175.800 -0.167 0.000 1.097 163 F CA 0.390 58.295 58.000 -0.158 0.000 1.264 163 F CB -1.065 37.806 39.000 -0.216 0.000 1.001 163 F HN 0.127 nan 8.300 nan 0.000 0.479 164 I N -0.208 120.347 120.570 -0.024 0.000 2.315 164 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 164 I C 2.573 178.658 176.117 -0.053 0.000 1.117 164 I CA 1.114 62.358 61.300 -0.092 0.000 1.404 164 I CB -0.668 37.224 38.000 -0.179 0.000 1.071 164 I HN 0.040 nan 8.210 nan 0.000 0.419 165 A N 1.055 123.851 122.820 -0.041 0.000 1.902 165 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 165 A C 2.027 179.617 177.584 0.011 0.000 1.181 165 A CA 2.020 54.045 52.037 -0.019 0.000 0.623 165 A CB -0.684 18.306 19.000 -0.016 0.000 0.818 165 A HN 0.386 nan 8.150 nan 0.000 0.443 166 N N 0.651 119.368 118.700 0.029 0.000 2.166 166 N HA -0.080 4.658 4.740 -0.004 0.000 0.186 166 N C 1.801 177.358 175.510 0.079 0.000 1.019 166 N CA 1.598 54.674 53.050 0.044 0.000 0.856 166 N CB -0.582 37.924 38.487 0.032 0.000 0.993 166 N HN 0.469 nan 8.380 nan 0.000 0.426 167 A N 1.208 124.065 122.820 0.062 0.000 1.908 167 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 167 A C 2.071 179.752 177.584 0.162 0.000 1.181 167 A CA 1.473 53.599 52.037 0.147 0.000 0.627 167 A CB -0.355 18.667 19.000 0.037 0.000 0.818 167 A HN 0.232 nan 8.150 nan 0.000 0.445 168 K N -0.632 119.806 120.400 0.063 0.000 2.103 168 K HA -0.079 4.239 4.320 -0.004 0.000 0.204 168 K C 2.529 179.142 176.600 0.022 0.000 1.052 168 K CA 1.460 57.765 56.287 0.030 0.000 0.945 168 K CB -0.204 32.292 32.500 -0.006 0.000 0.722 168 K HN 0.469 nan 8.250 nan 0.000 0.443 169 K N 1.416 121.833 120.400 0.029 0.000 2.148 169 K HA -0.124 4.193 4.320 -0.004 0.000 0.204 169 K C 1.428 178.035 176.600 0.011 0.000 1.050 169 K CA 1.885 58.181 56.287 0.015 0.000 0.942 169 K CB -0.433 32.078 32.500 0.018 0.000 0.724 169 K HN 0.094 nan 8.250 nan 0.000 0.446 170 D N -1.319 119.111 120.400 0.051 0.000 2.349 170 D HA 0.158 4.796 4.640 -0.004 0.000 0.215 170 D C 1.084 177.279 176.300 -0.174 0.000 1.016 170 D CA 0.973 54.975 54.000 0.002 0.000 0.870 170 D CB 0.453 41.354 40.800 0.170 0.000 0.917 170 D HN 0.602 nan 8.370 nan 0.000 0.524 171 G N 0.291 109.026 108.800 -0.108 0.000 2.132 171 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.234 171 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.234 171 G C 0.716 175.481 174.900 -0.225 0.000 0.989 171 G CA -0.007 44.991 45.100 -0.170 0.000 0.676 171 G HN 0.289 nan 8.290 nan 0.000 0.522 172 F N -0.555 119.383 119.950 -0.020 0.000 2.293 172 F HA 0.424 4.950 4.527 -0.003 0.000 0.297 172 F C 1.574 177.369 175.800 -0.009 0.000 1.089 172 F CA 1.297 59.289 58.000 -0.013 0.000 1.377 172 F CB 0.476 39.467 39.000 -0.015 0.000 1.051 172 F HN 0.235 nan 8.300 nan 0.000 0.511 173 V N 0.019 120.019 119.914 0.143 0.000 2.709 173 V HA 0.223 4.341 4.120 -0.004 0.000 0.308 173 V C -0.715 175.395 176.094 0.026 0.000 1.062 173 V CA -1.091 61.252 62.300 0.071 0.000 0.901 173 V CB 1.557 33.410 31.823 0.050 0.000 1.003 173 V HN -0.032 nan 8.190 nan 0.000 0.425 174 D N 3.450 123.858 120.400 0.014 0.000 2.472 174 D HA -0.010 4.628 4.640 -0.004 0.000 0.237 174 D C 1.312 177.605 176.300 -0.011 0.000 1.141 174 D CA 0.773 54.771 54.000 -0.003 0.000 0.875 174 D CB 1.761 42.560 40.800 -0.001 0.000 1.192 174 D HN 0.825 nan 8.370 nan 0.000 0.450 175 S N 1.404 117.093 115.700 -0.017 0.000 2.419 175 S HA -0.190 4.278 4.470 -0.004 0.000 0.233 175 S C 1.868 176.450 174.600 -0.030 0.000 1.016 175 S CA 1.257 59.442 58.200 -0.026 0.000 0.974 175 S CB -0.256 62.930 63.200 -0.024 0.000 0.786 175 S HN 0.495 nan 8.310 nan 0.000 0.492 176 S N 1.150 116.838 115.700 -0.020 0.000 2.481 176 S HA 0.202 4.669 4.470 -0.004 0.000 0.231 176 S C 0.695 175.284 174.600 -0.017 0.000 0.996 176 S CA -0.135 58.055 58.200 -0.016 0.000 0.942 176 S CB -0.834 62.362 63.200 -0.007 0.000 0.768 176 S HN 0.582 nan 8.310 nan 0.000 0.520 177 I N 2.322 122.878 120.570 -0.023 0.000 2.441 177 I HA 0.382 4.549 4.170 -0.004 0.000 0.287 177 I C 0.605 176.684 176.117 -0.062 0.000 1.049 177 I CA -0.586 60.698 61.300 -0.026 0.000 1.381 177 I CB 1.047 39.036 38.000 -0.017 0.000 1.409 177 I HN 0.217 nan 8.210 nan 0.000 0.523 178 A N 6.594 129.376 122.820 -0.062 0.000 2.366 178 A HA 0.527 4.845 4.320 -0.004 0.000 0.272 178 A C -0.148 177.319 177.584 -0.196 0.000 1.135 178 A CA -0.295 51.646 52.037 -0.160 0.000 0.804 178 A CB 0.492 19.426 19.000 -0.109 0.000 1.064 178 A HN 0.528 nan 8.150 nan 0.000 0.499 179 V N 5.693 125.449 119.914 -0.263 0.000 2.384 179 V HA 0.227 4.345 4.120 -0.004 0.000 0.257 179 V C -2.275 173.638 176.094 -0.301 0.000 0.969 179 V CA -1.120 61.029 62.300 -0.251 0.000 0.910 179 V CB 0.655 32.358 31.823 -0.199 0.000 1.150 179 V HN 0.854 nan 8.190 nan 0.000 0.481 180 P HA 0.227 nan 4.420 nan 0.000 0.272 180 P C -0.684 176.396 177.300 -0.367 0.000 1.223 180 P CA 0.479 63.252 63.100 -0.544 0.000 0.784 180 P CB 0.831 31.925 31.700 -1.010 0.000 0.923 181 H N -0.123 118.742 119.070 -0.341 0.000 2.946 181 H HA 0.831 5.385 4.556 -0.003 0.000 0.365 181 H C -1.905 173.302 175.328 -0.200 0.000 1.197 181 H CA -1.347 54.544 56.048 -0.263 0.000 1.131 181 H CB 1.815 31.416 29.762 -0.268 0.000 1.849 181 H HN 0.606 nan 8.280 nan 0.000 0.555 182 A N 1.661 124.395 122.820 -0.144 0.000 2.547 182 A HA 0.329 4.647 4.320 -0.004 0.000 0.297 182 A C -1.475 176.058 177.584 -0.084 0.000 1.056 182 A CA -0.786 51.183 52.037 -0.114 0.000 0.688 182 A CB 1.303 20.267 19.000 -0.060 0.000 1.282 182 A HN 0.813 nan 8.150 nan 0.000 0.400 183 H N 2.061 121.175 119.070 0.073 0.000 2.742 183 H HA 0.346 4.899 4.556 -0.004 0.000 0.302 183 H C 0.058 175.397 175.328 0.018 0.000 1.069 183 H CA 1.249 57.330 56.048 0.054 0.000 1.446 183 H CB 0.911 30.697 29.762 0.040 0.000 1.462 183 H HN 0.658 nan 8.280 nan 0.000 0.499 184 T N 1.633 116.238 114.554 0.085 0.000 3.401 184 T HA 0.216 4.564 4.350 -0.004 0.000 0.341 184 T C -2.866 171.802 174.700 -0.054 0.000 1.674 184 T CA -1.978 60.137 62.100 0.025 0.000 1.600 184 T CB 0.785 69.676 68.868 0.038 0.000 0.974 184 T HN 0.295 nan 8.240 nan 0.000 0.672 185 P HA 0.154 nan 4.420 nan 0.000 0.276 185 P C 1.126 178.129 177.300 -0.496 0.000 1.243 185 P CA -0.149 62.630 63.100 -0.534 0.000 0.768 185 P CB 1.357 32.475 31.700 -0.970 0.000 0.856 186 S N 2.739 118.236 115.700 -0.339 0.000 2.515 186 S HA -0.124 4.344 4.470 -0.004 0.000 0.231 186 S C 1.235 175.788 174.600 -0.078 0.000 0.987 186 S CA 0.289 58.419 58.200 -0.116 0.000 0.936 186 S CB -1.206 62.022 63.200 0.047 0.000 0.766 186 S HN 0.466 nan 8.310 nan 0.000 0.528 187 F N 0.606 120.585 119.950 0.048 0.000 2.773 187 F HA 0.582 5.107 4.527 -0.004 0.000 0.304 187 F C 0.178 175.994 175.800 0.027 0.000 1.129 187 F CA -1.392 56.627 58.000 0.032 0.000 1.378 187 F CB -0.571 38.448 39.000 0.031 0.000 1.095 187 F HN 0.058 nan 8.300 nan 0.000 0.565 188 I N 0.911 121.415 120.570 -0.110 0.000 2.436 188 I HA 0.582 4.750 4.170 -0.004 0.000 0.289 188 I C 0.945 177.040 176.117 -0.037 0.000 1.010 188 I CA -0.509 60.777 61.300 -0.023 0.000 1.098 188 I CB 1.251 39.223 38.000 -0.047 0.000 1.266 188 I HN 0.366 nan 8.210 nan 0.000 0.434 189 G N 5.366 114.157 108.800 -0.014 0.000 2.583 189 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.292 189 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.292 189 G C -0.049 174.807 174.900 -0.073 0.000 1.203 189 G CA 0.365 45.440 45.100 -0.042 0.000 0.987 189 G HN 1.070 nan 8.290 nan 0.000 0.554 190 S N -2.539 113.099 115.700 -0.104 0.000 2.843 190 S HA 0.592 5.060 4.470 -0.004 0.000 0.301 190 S C 1.094 175.610 174.600 -0.141 0.000 1.206 190 S CA 0.709 58.836 58.200 -0.121 0.000 0.875 190 S CB 0.680 63.759 63.200 -0.202 0.000 1.248 190 S HN 1.839 nan 8.310 nan 0.000 0.555 191 H N 0.822 119.825 119.070 -0.113 0.000 2.456 191 H HA -0.032 4.522 4.556 -0.004 0.000 0.296 191 H C 2.068 177.347 175.328 -0.082 0.000 1.079 191 H CA 1.999 57.980 56.048 -0.111 0.000 1.322 191 H CB -1.060 28.557 29.762 -0.240 0.000 1.388 191 H HN 0.584 nan 8.280 nan 0.000 0.538 192 V N -0.244 119.217 119.914 -0.754 0.000 2.667 192 V HA -0.114 4.004 4.120 -0.004 0.000 0.252 192 V C 2.153 178.253 176.094 0.010 0.000 1.065 192 V CA 1.588 63.714 62.300 -0.289 0.000 1.083 192 V CB -0.942 30.673 31.823 -0.347 0.000 0.692 192 V HN 0.333 nan 8.190 nan 0.000 0.468 193 T N 1.423 115.951 114.554 -0.044 0.000 2.777 193 T HA 0.006 4.354 4.350 -0.004 0.000 0.266 193 T C 1.985 176.756 174.700 0.118 0.000 1.040 193 T CA 1.699 63.824 62.100 0.042 0.000 1.141 193 T CB -0.897 67.968 68.868 -0.005 0.000 0.868 193 T HN 0.682 nan 8.240 nan 0.000 0.444 194 G N -0.065 108.805 108.800 0.117 0.000 2.440 194 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.218 194 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.218 194 G C 1.353 176.402 174.900 0.247 0.000 1.154 194 G CA 0.648 45.839 45.100 0.153 0.000 0.767 194 G HN 0.587 nan 8.290 nan 0.000 0.552 195 W N 1.082 122.489 121.300 0.179 0.000 2.335 195 W HA -0.100 4.558 4.660 -0.003 0.000 0.311 195 W C 2.249 178.903 176.519 0.225 0.000 1.213 195 W CA 1.588 59.079 57.345 0.243 0.000 1.274 195 W CB 0.014 29.663 29.460 0.316 0.000 1.148 195 W HN 0.303 nan 8.180 nan 0.000 0.498 196 D N -0.365 120.389 120.400 0.591 0.000 2.117 196 D HA -0.216 4.422 4.640 -0.004 0.000 0.198 196 D C 1.792 178.273 176.300 0.303 0.000 0.982 196 D CA 1.610 55.886 54.000 0.460 0.000 0.828 196 D CB -0.441 40.531 40.800 0.287 0.000 0.967 196 D HN 0.004 nan 8.370 nan 0.000 0.464 197 N N -0.168 118.658 118.700 0.211 0.000 2.120 197 N HA -0.150 4.587 4.740 -0.004 0.000 0.188 197 N C 1.656 177.231 175.510 0.108 0.000 1.024 197 N CA 0.825 53.956 53.050 0.134 0.000 0.852 197 N CB -0.400 38.146 38.487 0.098 0.000 1.003 197 N HN 0.273 nan 8.380 nan 0.000 0.424 198 M N -0.125 119.538 119.600 0.106 0.000 2.117 198 M HA -0.040 4.437 4.480 -0.004 0.000 0.262 198 M C 1.796 178.184 176.300 0.148 0.000 1.065 198 M CA 1.163 56.511 55.300 0.081 0.000 1.114 198 M CB -0.565 32.059 32.600 0.042 0.000 1.361 198 M HN 0.103 nan 8.290 nan 0.000 0.408 199 F N 0.633 120.564 119.950 -0.033 0.000 2.126 199 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 199 F C 2.329 178.190 175.800 0.103 0.000 1.096 199 F CA 2.348 60.361 58.000 0.022 0.000 1.255 199 F CB -0.480 38.549 39.000 0.049 0.000 0.997 199 F HN 0.358 nan 8.300 nan 0.000 0.479 200 E N -0.206 120.121 120.200 0.212 0.000 2.085 200 E HA -0.192 4.155 4.350 -0.004 0.000 0.194 200 E C 2.452 179.008 176.600 -0.074 0.000 0.994 200 E CA 1.242 57.679 56.400 0.062 0.000 0.801 200 E CB -0.719 29.026 29.700 0.075 0.000 0.743 200 E HN 0.515 nan 8.360 nan 0.000 0.453 201 G N -0.062 108.670 108.800 -0.113 0.000 2.422 201 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.218 201 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.218 201 G C 1.289 176.009 174.900 -0.301 0.000 1.146 201 G CA 0.545 45.479 45.100 -0.277 0.000 0.769 201 G HN 0.250 nan 8.290 nan 0.000 0.547 202 F N 1.672 121.424 119.950 -0.330 0.000 2.134 202 F HA 0.045 4.570 4.527 -0.003 0.000 0.299 202 F C 3.012 178.719 175.800 -0.154 0.000 1.097 202 F CA 1.103 58.912 58.000 -0.319 0.000 1.264 202 F CB -0.105 38.510 39.000 -0.641 0.000 1.001 202 F HN 0.236 nan 8.300 nan 0.000 0.479 203 A N -0.206 122.575 122.820 -0.065 0.000 1.898 203 A HA -0.188 4.129 4.320 -0.004 0.000 0.216 203 A C 2.205 179.846 177.584 0.095 0.000 1.181 203 A CA 1.575 53.656 52.037 0.072 0.000 0.620 203 A CB -0.529 18.438 19.000 -0.055 0.000 0.819 203 A HN 0.310 nan 8.150 nan 0.000 0.442 204 K N -0.913 119.464 120.400 -0.038 0.000 2.026 204 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 204 K C 2.130 178.669 176.600 -0.102 0.000 1.048 204 K CA 1.760 58.015 56.287 -0.054 0.000 0.929 204 K CB -0.455 31.976 32.500 -0.114 0.000 0.713 204 K HN 0.450 nan 8.250 nan 0.000 0.439 205 T N 0.647 115.056 114.554 -0.242 0.000 2.720 205 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 205 T C 1.398 175.800 174.700 -0.497 0.000 1.037 205 T CA 1.395 63.222 62.100 -0.455 0.000 1.144 205 T CB -0.177 68.236 68.868 -0.757 0.000 0.864 205 T HN 0.093 nan 8.240 nan 0.000 0.444 206 F N 0.815 120.719 119.950 -0.078 0.000 2.746 206 F HA 0.194 4.719 4.527 -0.003 0.000 0.297 206 F C 2.288 178.068 175.800 -0.033 0.000 1.113 206 F CA 0.531 58.495 58.000 -0.060 0.000 1.367 206 F CB 0.190 39.152 39.000 -0.063 0.000 1.111 206 F HN 0.220 nan 8.300 nan 0.000 0.590 207 T N -4.713 109.951 114.554 0.184 0.000 3.130 207 T HA 0.400 4.747 4.350 -0.004 0.000 0.288 207 T C 1.840 176.689 174.700 0.249 0.000 0.936 207 T CA 0.478 62.705 62.100 0.213 0.000 0.897 207 T CB -0.288 68.793 68.868 0.354 0.000 1.178 207 T HN -0.020 nan 8.240 nan 0.000 0.543 208 A N 2.724 125.639 122.820 0.158 0.000 1.903 208 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 208 A C 1.805 179.470 177.584 0.136 0.000 1.191 208 A CA 2.048 54.162 52.037 0.128 0.000 0.638 208 A CB -0.663 18.368 19.000 0.052 0.000 0.823 208 A HN 0.567 nan 8.150 nan 0.000 0.451 209 D N -2.683 117.794 120.400 0.127 0.000 2.368 209 D HA 0.148 4.786 4.640 -0.004 0.000 0.218 209 D C -0.400 175.984 176.300 0.140 0.000 1.112 209 D CA -0.165 53.898 54.000 0.105 0.000 0.834 209 D CB -0.099 40.739 40.800 0.065 0.000 0.953 209 D HN 0.492 nan 8.370 nan 0.000 0.505 210 Y N 2.426 122.757 120.300 0.051 0.000 2.377 210 Y HA 0.070 4.618 4.550 -0.004 0.000 0.330 210 Y C 0.408 176.327 175.900 0.033 0.000 1.108 210 Y CA -0.300 57.819 58.100 0.031 0.000 1.308 210 Y CB 0.644 39.114 38.460 0.017 0.000 1.216 210 Y HN -0.216 nan 8.280 nan 0.000 0.518 211 Q N 5.863 125.293 119.800 -0.617 0.000 2.678 211 Q HA 0.277 4.615 4.340 -0.004 0.000 0.222 211 Q C 0.163 175.784 176.000 -0.632 0.000 1.281 211 Q CA -0.106 55.428 55.803 -0.449 0.000 0.994 211 Q CB 0.512 29.068 28.738 -0.303 0.000 1.452 211 Q HN 0.916 nan 8.270 nan 0.000 0.570 212 G N 0.675 109.297 108.800 -0.296 0.000 2.504 212 G HA2 0.527 4.484 3.960 -0.004 0.000 0.288 212 G HA3 0.527 4.484 3.960 -0.004 0.000 0.288 212 G C -0.702 174.190 174.900 -0.014 0.000 1.182 212 G CA -0.166 44.904 45.100 -0.050 0.000 0.894 212 G HN 0.519 nan 8.290 nan 0.000 0.521 213 Q N 0.688 120.505 119.800 0.028 0.000 2.350 213 Q HA 0.614 4.951 4.340 -0.004 0.000 0.255 213 Q C -2.960 173.063 176.000 0.038 0.000 0.951 213 Q CA -1.631 54.186 55.803 0.023 0.000 0.751 213 Q CB 1.625 30.363 28.738 0.001 0.000 1.296 213 Q HN 0.527 nan 8.270 nan 0.000 0.453 214 P HA 0.350 nan 4.420 nan 0.000 0.264 214 P C 1.185 178.506 177.300 0.036 0.000 1.193 214 P CA 2.180 65.312 63.100 0.053 0.000 0.763 214 P CB 1.099 32.843 31.700 0.072 0.000 0.810 215 G N 2.883 111.701 108.800 0.029 0.000 2.175 215 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.244 215 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.244 215 G C 1.144 176.053 174.900 0.016 0.000 0.982 215 G CA 0.458 45.571 45.100 0.021 0.000 0.641 215 G HN 0.601 nan 8.290 nan 0.000 0.527 216 K N -0.045 120.365 120.400 0.017 0.000 2.057 216 K HA 0.139 4.457 4.320 -0.004 0.000 0.207 216 K C 0.961 177.567 176.600 0.011 0.000 1.049 216 K CA 0.789 57.085 56.287 0.015 0.000 0.931 216 K CB -0.145 32.368 32.500 0.022 0.000 0.714 216 K HN 0.448 nan 8.250 nan 0.000 0.440 217 L N 2.544 123.771 121.223 0.007 0.000 2.295 217 L HA 0.306 4.644 4.340 -0.004 0.000 0.285 217 L C -2.106 174.766 176.870 0.003 0.000 1.035 217 L CA -2.227 52.613 54.840 0.000 0.000 0.806 217 L CB 1.636 43.688 42.059 -0.012 0.000 1.214 217 L HN 0.053 nan 8.230 nan 0.000 0.426 218 P HA 0.099 nan 4.420 nan 0.000 0.212 218 P C -1.058 176.245 177.300 0.005 0.000 1.816 218 P CA -0.159 62.944 63.100 0.005 0.000 0.944 218 P CB -0.255 31.447 31.700 0.004 0.000 1.896 219 K N 0.518 120.921 120.400 0.005 0.000 2.395 219 K HA 0.656 4.974 4.320 -0.004 0.000 0.245 219 K C -1.298 175.311 176.600 0.015 0.000 1.017 219 K CA -1.206 55.085 56.287 0.006 0.000 0.852 219 K CB 1.642 34.141 32.500 -0.002 0.000 1.311 219 K HN -0.027 nan 8.250 nan 0.000 0.452 220 L N 1.732 122.967 121.223 0.020 0.000 2.365 220 L HA 0.397 4.735 4.340 -0.004 0.000 0.273 220 L C -0.636 176.262 176.870 0.048 0.000 1.000 220 L CA -1.195 53.665 54.840 0.034 0.000 0.819 220 L CB 1.926 44.001 42.059 0.027 0.000 1.284 220 L HN 0.661 nan 8.230 nan 0.000 0.418 221 N N 3.414 122.161 118.700 0.078 0.000 2.508 221 N HA 0.619 5.356 4.740 -0.004 0.000 0.285 221 N C -0.925 174.649 175.510 0.107 0.000 1.144 221 N CA -0.338 52.778 53.050 0.109 0.000 0.978 221 N CB 1.985 40.583 38.487 0.185 0.000 1.180 221 N HN 0.373 nan 8.380 nan 0.000 0.484 222 L N 0.818 122.106 121.223 0.109 0.000 2.386 222 L HA 0.569 4.906 4.340 -0.004 0.000 0.271 222 L C -0.708 176.231 176.870 0.116 0.000 0.993 222 L CA -1.033 53.860 54.840 0.088 0.000 0.819 222 L CB 2.157 44.260 42.059 0.073 0.000 1.294 222 L HN 0.048 nan 8.230 nan 0.000 0.414 223 V N 0.575 120.527 119.914 0.063 0.000 2.443 223 V HA 0.202 4.319 4.120 -0.004 0.000 0.293 223 V C 0.831 176.915 176.094 -0.017 0.000 1.021 223 V CA -0.258 62.064 62.300 0.037 0.000 0.848 223 V CB 1.548 33.285 31.823 -0.144 0.000 0.998 223 V HN 0.971 nan 8.190 nan 0.000 0.424 224 T N 0.877 115.450 114.554 0.031 0.000 3.035 224 T HA 0.354 4.702 4.350 -0.004 0.000 0.259 224 T C 1.087 175.625 174.700 -0.270 0.000 1.078 224 T CA 0.748 62.854 62.100 0.009 0.000 1.132 224 T CB 0.098 68.978 68.868 0.021 0.000 0.900 224 T HN 1.708 nan 8.240 nan 0.000 0.480 225 G N 1.498 109.760 108.800 -0.896 0.000 2.698 225 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.233 225 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.233 225 G C -0.521 173.487 174.900 -1.487 0.000 1.352 225 G CA -0.391 43.761 45.100 -1.580 0.000 0.879 225 G HN 0.625 nan 8.290 nan 0.000 0.567 226 F N 1.945 121.144 119.950 -1.251 0.000 2.506 226 F HA 0.547 5.071 4.527 -0.004 0.000 0.369 226 F C 0.437 176.077 175.800 -0.267 0.000 1.114 226 F CA 0.660 58.293 58.000 -0.611 0.000 1.121 226 F CB 0.625 39.520 39.000 -0.175 0.000 1.104 226 F HN 0.709 nan 8.300 nan 0.000 0.564 227 E N 3.093 123.104 120.200 -0.316 0.000 2.304 227 E HA 0.309 4.657 4.350 -0.004 0.000 0.277 227 E C -0.415 176.083 176.600 -0.170 0.000 0.898 227 E CA -0.456 55.800 56.400 -0.240 0.000 0.764 227 E CB 1.531 30.959 29.700 -0.454 0.000 1.216 227 E HN 0.424 nan 8.360 nan 0.000 0.419 228 T N 0.500 114.932 114.554 -0.204 0.000 3.288 228 T HA 0.317 4.665 4.350 -0.004 0.000 0.293 228 T C -0.482 174.235 174.700 0.029 0.000 1.008 228 T CA -0.211 61.848 62.100 -0.068 0.000 0.929 228 T CB -0.442 68.074 68.868 -0.586 0.000 1.152 228 T HN 0.258 nan 8.240 nan 0.000 0.517 229 Y N 1.538 121.874 120.300 0.061 0.000 2.342 229 Y HA 0.517 5.065 4.550 -0.004 0.000 0.338 229 Y C 1.363 177.326 175.900 0.105 0.000 0.965 229 Y CA -1.735 56.395 58.100 0.050 0.000 1.159 229 Y CB 1.131 39.486 38.460 -0.174 0.000 1.157 229 Y HN 0.011 nan 8.280 nan 0.000 0.486 230 L N 2.109 123.558 121.223 0.377 0.000 2.079 230 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 230 L C 2.276 179.277 176.870 0.219 0.000 1.081 230 L CA 1.587 56.629 54.840 0.336 0.000 0.752 230 L CB -0.546 41.651 42.059 0.231 0.000 0.896 230 L HN 0.923 nan 8.230 nan 0.000 0.433 231 G N -0.235 108.629 108.800 0.107 0.000 2.448 231 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.219 231 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.219 231 G C 1.382 176.236 174.900 -0.075 0.000 1.127 231 G CA 0.489 45.597 45.100 0.013 0.000 0.766 231 G HN 0.332 nan 8.290 nan 0.000 0.552 232 N N 0.395 118.952 118.700 -0.239 0.000 2.270 232 N HA -0.014 4.724 4.740 -0.004 0.000 0.181 232 N C 1.749 177.023 175.510 -0.394 0.000 1.016 232 N CA 0.572 53.330 53.050 -0.488 0.000 0.870 232 N CB -0.394 37.376 38.487 -1.195 0.000 0.979 232 N HN 0.368 nan 8.380 nan 0.000 0.431 233 F N 1.363 121.236 119.950 -0.129 0.000 2.146 233 F HA 0.011 4.536 4.527 -0.004 0.000 0.298 233 F C 2.367 178.150 175.800 -0.030 0.000 1.096 233 F CA 0.893 58.856 58.000 -0.062 0.000 1.275 233 F CB -0.212 38.742 39.000 -0.077 0.000 1.008 233 F HN -0.069 nan 8.300 nan 0.000 0.480 234 R N -0.320 120.263 120.500 0.139 0.000 2.090 234 R HA -0.077 4.261 4.340 -0.004 0.000 0.228 234 R C 2.262 178.588 176.300 0.043 0.000 1.110 234 R CA 1.063 57.209 56.100 0.077 0.000 0.973 234 R CB -0.861 29.474 30.300 0.057 0.000 0.869 234 R HN 0.195 nan 8.270 nan 0.000 0.440 235 V N 1.250 121.177 119.914 0.022 0.000 2.515 235 V HA -0.156 3.961 4.120 -0.004 0.000 0.250 235 V C 1.911 178.020 176.094 0.025 0.000 1.058 235 V CA 1.499 63.809 62.300 0.017 0.000 1.064 235 V CB -0.147 31.680 31.823 0.007 0.000 0.675 235 V HN 0.266 nan 8.190 nan 0.000 0.461 236 L N -0.435 120.815 121.223 0.045 0.000 2.017 236 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 236 L C 2.659 179.551 176.870 0.036 0.000 1.073 236 L CA 1.943 56.812 54.840 0.049 0.000 0.745 236 L CB -0.642 41.467 42.059 0.085 0.000 0.894 236 L HN 0.241 nan 8.230 nan 0.000 0.432 237 K N -0.505 119.922 120.400 0.045 0.000 2.057 237 K HA -0.194 4.124 4.320 -0.004 0.000 0.207 237 K C 2.315 178.927 176.600 0.021 0.000 1.049 237 K CA 0.918 57.225 56.287 0.033 0.000 0.931 237 K CB -0.224 32.297 32.500 0.035 0.000 0.714 237 K HN 0.148 nan 8.250 nan 0.000 0.440 238 R N 1.435 121.948 120.500 0.021 0.000 2.081 238 R HA -0.053 4.285 4.340 -0.004 0.000 0.235 238 R C 2.058 178.366 176.300 0.013 0.000 1.131 238 R CA 1.530 57.640 56.100 0.016 0.000 0.960 238 R CB -0.242 30.068 30.300 0.017 0.000 0.856 238 R HN 0.238 nan 8.270 nan 0.000 0.436 239 M N -0.141 119.463 119.600 0.007 0.000 2.175 239 M HA -0.136 4.342 4.480 -0.004 0.000 0.264 239 M C 2.251 178.551 176.300 -0.000 0.000 1.063 239 M CA 1.309 56.608 55.300 -0.002 0.000 1.119 239 M CB -0.193 32.389 32.600 -0.030 0.000 1.377 239 M HN 0.040 nan 8.290 nan 0.000 0.415 240 M N -0.266 119.335 119.600 0.002 0.000 2.213 240 M HA -0.175 4.303 4.480 -0.004 0.000 0.263 240 M C 1.902 178.205 176.300 0.006 0.000 1.062 240 M CA 1.581 56.883 55.300 0.003 0.000 1.105 240 M CB -1.274 31.331 32.600 0.007 0.000 1.385 240 M HN 0.349 nan 8.290 nan 0.000 0.417 241 E N 0.377 120.582 120.200 0.008 0.000 2.106 241 E HA -0.203 4.144 4.350 -0.004 0.000 0.192 241 E C 1.962 178.567 176.600 0.008 0.000 0.984 241 E CA 1.087 57.492 56.400 0.007 0.000 0.806 241 E CB 0.117 29.821 29.700 0.007 0.000 0.750 241 E HN 0.575 nan 8.360 nan 0.000 0.458 242 Q N -0.610 119.196 119.800 0.011 0.000 2.119 242 Q HA -0.111 4.227 4.340 -0.004 0.000 0.201 242 Q C 2.020 178.028 176.000 0.013 0.000 0.972 242 Q CA 1.122 56.934 55.803 0.015 0.000 0.847 242 Q CB 0.025 28.776 28.738 0.022 0.000 0.903 242 Q HN 0.353 nan 8.270 nan 0.000 0.433 243 M N -0.774 118.832 119.600 0.010 0.000 2.476 243 M HA 0.055 4.533 4.480 -0.004 0.000 0.262 243 M C 0.898 177.202 176.300 0.007 0.000 1.079 243 M CA 0.811 56.116 55.300 0.009 0.000 1.104 243 M CB -0.655 31.948 32.600 0.004 0.000 1.409 243 M HN 0.247 nan 8.290 nan 0.000 0.467 244 A N 0.444 123.268 122.820 0.006 0.000 2.869 244 A HA -0.111 4.206 4.320 -0.004 0.000 0.280 244 A C 0.044 177.631 177.584 0.004 0.000 1.458 244 A CA 0.395 52.435 52.037 0.005 0.000 0.776 244 A CB -2.183 16.820 19.000 0.005 0.000 1.028 244 A HN 0.232 nan 8.150 nan 0.000 0.547 245 V N 0.842 120.759 119.914 0.004 0.000 2.378 245 V HA 0.435 4.553 4.120 -0.004 0.000 0.288 245 V C -1.956 174.141 176.094 0.004 0.000 1.016 245 V CA -1.524 60.778 62.300 0.004 0.000 0.840 245 V CB 1.627 33.452 31.823 0.004 0.000 0.994 245 V HN 0.384 nan 8.190 nan 0.000 0.431 246 P HA 0.148 nan 4.420 nan 0.000 0.266 246 P C -0.557 176.746 177.300 0.004 0.000 1.193 246 P CA 0.088 63.188 63.100 0.001 0.000 0.770 246 P CB 0.433 32.132 31.700 -0.002 0.000 0.836 247 C N 1.926 121.229 119.300 0.005 0.000 3.090 247 C HA 0.574 5.032 4.460 -0.004 0.000 0.347 247 C C -1.048 173.948 174.990 0.010 0.000 1.147 247 C CA -0.010 59.016 59.018 0.013 0.000 1.305 247 C CB 0.926 28.676 27.740 0.017 0.000 1.692 247 C HN 0.564 nan 8.230 nan 0.000 0.506 248 S N 3.511 119.223 115.700 0.020 0.000 2.526 248 S HA 0.681 5.149 4.470 -0.004 0.000 0.293 248 S C -1.023 173.605 174.600 0.047 0.000 1.092 248 S CA -0.448 57.761 58.200 0.015 0.000 0.980 248 S CB 1.401 64.602 63.200 0.002 0.000 1.048 248 S HN 0.703 nan 8.310 nan 0.000 0.483 249 L N 2.953 124.200 121.223 0.040 0.000 2.326 249 L HA 0.445 4.783 4.340 -0.004 0.000 0.278 249 L C -0.780 176.117 176.870 0.045 0.000 1.092 249 L CA -0.471 54.415 54.840 0.077 0.000 0.810 249 L CB 0.582 42.701 42.059 0.100 0.000 1.153 249 L HN 0.442 nan 8.230 nan 0.000 0.439 250 L N 3.780 125.088 121.223 0.141 0.000 2.272 250 L HA 0.316 4.654 4.340 -0.004 0.000 0.284 250 L C 0.055 176.983 176.870 0.095 0.000 1.045 250 L CA -0.198 54.747 54.840 0.175 0.000 0.842 250 L CB 1.032 43.413 42.059 0.535 0.000 1.224 250 L HN 0.780 nan 8.230 nan 0.000 0.430 251 S N 2.633 118.008 115.700 -0.541 0.000 3.225 251 S HA -0.136 4.332 4.470 -0.004 0.000 0.812 251 S C -0.956 173.483 174.600 -0.268 0.000 0.610 251 S CA -0.339 57.446 58.200 -0.693 0.000 1.518 251 S CB -0.320 62.757 63.200 -0.204 0.000 1.023 251 S HN 0.855 nan 8.310 nan 0.000 0.891 252 D N 5.807 125.935 120.400 -0.452 0.000 2.336 252 D HA 0.453 5.091 4.640 -0.004 0.000 0.248 252 D C -1.736 174.215 176.300 -0.582 0.000 1.326 252 D CA -1.631 52.089 54.000 -0.467 0.000 0.973 252 D CB 1.550 42.198 40.800 -0.253 0.000 1.255 252 D HN 0.291 nan 8.370 nan 0.000 0.558 253 P HA 0.045 nan 4.420 nan 0.000 0.261 253 P C 0.884 177.823 177.300 -0.603 0.000 1.352 253 P CA 0.047 62.780 63.100 -0.613 0.000 0.891 253 P CB 0.206 31.536 31.700 -0.617 0.000 1.383 254 S N -0.663 114.644 115.700 -0.655 0.000 2.447 254 S HA -0.066 4.402 4.470 -0.004 0.000 0.233 254 S C 1.683 176.148 174.600 -0.225 0.000 1.006 254 S CA 0.693 58.658 58.200 -0.392 0.000 0.957 254 S CB -0.593 62.471 63.200 -0.227 0.000 0.773 254 S HN 0.037 nan 8.310 nan 0.000 0.507 255 E N 0.730 120.803 120.200 -0.211 0.000 2.140 255 E HA 0.109 4.457 4.350 -0.004 0.000 0.191 255 E C 2.130 178.645 176.600 -0.142 0.000 0.973 255 E CA 0.646 56.963 56.400 -0.138 0.000 0.829 255 E CB -0.471 29.161 29.700 -0.112 0.000 0.781 255 E HN 0.435 nan 8.360 nan 0.000 0.466 256 V N 1.074 120.879 119.914 -0.182 0.000 2.970 256 V HA -0.069 4.049 4.120 -0.004 0.000 0.260 256 V C 1.720 177.698 176.094 -0.194 0.000 1.100 256 V CA 0.780 62.984 62.300 -0.160 0.000 1.122 256 V CB -0.164 31.577 31.823 -0.138 0.000 0.721 256 V HN 0.148 nan 8.190 nan 0.000 0.483 257 L N -0.104 120.953 121.223 -0.278 0.000 2.629 257 L HA 0.318 4.656 4.340 -0.004 0.000 0.230 257 L C 0.504 177.288 176.870 -0.143 0.000 1.151 257 L CA 0.387 55.027 54.840 -0.333 0.000 0.924 257 L CB 0.118 41.763 42.059 -0.690 0.000 1.137 257 L HN 0.248 nan 8.230 nan 0.000 0.457 258 D N -0.273 120.081 120.400 -0.077 0.000 3.118 258 D HA 0.020 4.658 4.640 -0.004 0.000 0.352 258 D C 0.403 176.701 176.300 -0.004 0.000 1.498 258 D CA -0.094 53.907 54.000 0.003 0.000 0.759 258 D CB 0.438 41.249 40.800 0.018 0.000 1.251 258 D HN 0.046 nan 8.370 nan 0.000 0.504 259 T N -0.563 113.984 114.554 -0.011 0.000 2.898 259 T HA 0.498 4.846 4.350 -0.004 0.000 0.301 259 T C -1.907 172.806 174.700 0.022 0.000 1.049 259 T CA -1.056 61.041 62.100 -0.006 0.000 1.095 259 T CB 1.070 69.927 68.868 -0.019 0.000 0.976 259 T HN 0.003 nan 8.240 nan 0.000 0.539 260 P HA 0.355 nan 4.420 nan 0.000 0.275 260 P C -0.865 176.467 177.300 0.052 0.000 1.228 260 P CA -0.642 62.478 63.100 0.033 0.000 0.786 260 P CB 0.520 32.238 31.700 0.030 0.000 0.927 261 A N 2.490 125.339 122.820 0.048 0.000 2.807 261 A HA 0.279 4.597 4.320 -0.004 0.000 0.307 261 A C 0.396 178.006 177.584 0.044 0.000 1.532 261 A CA -0.341 51.726 52.037 0.050 0.000 1.215 261 A CB -0.788 18.238 19.000 0.043 0.000 1.127 261 A HN 0.578 nan 8.150 nan 0.000 0.543 262 D N 0.853 121.290 120.400 0.062 0.000 2.563 262 D HA 0.291 4.929 4.640 -0.004 0.000 0.237 262 D C 0.884 177.203 176.300 0.032 0.000 1.282 262 D CA 0.459 54.501 54.000 0.071 0.000 0.816 262 D CB -0.197 40.675 40.800 0.119 0.000 1.066 262 D HN 0.985 nan 8.370 nan 0.000 0.501 263 G N 0.049 108.820 108.800 -0.049 0.000 2.176 263 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.232 263 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.232 263 G C -0.270 174.348 174.900 -0.470 0.000 0.986 263 G CA -0.170 44.786 45.100 -0.240 0.000 0.643 263 G HN 0.581 nan 8.290 nan 0.000 0.522 264 H N -1.280 117.820 119.070 0.049 0.000 2.572 264 H HA 0.598 5.152 4.556 -0.004 0.000 0.359 264 H C -0.848 174.538 175.328 0.096 0.000 1.134 264 H CA -0.831 55.252 56.048 0.059 0.000 1.187 264 H CB 1.538 31.315 29.762 0.024 0.000 1.597 264 H HN 0.236 nan 8.280 nan 0.000 0.524 265 Y N 2.589 122.946 120.300 0.095 0.000 2.341 265 Y HA 0.393 4.941 4.550 -0.004 0.000 0.340 265 Y C -0.537 175.383 175.900 0.034 0.000 0.997 265 Y CA -1.053 57.072 58.100 0.042 0.000 1.149 265 Y CB 0.607 39.075 38.460 0.014 0.000 1.171 265 Y HN 0.550 nan 8.280 nan 0.000 0.494 266 R N 7.640 127.798 120.500 -0.570 0.000 2.275 266 R HA 0.236 4.574 4.340 -0.004 0.000 0.326 266 R C 1.039 176.810 176.300 -0.882 0.000 0.973 266 R CA -0.415 55.354 56.100 -0.552 0.000 0.854 266 R CB 1.129 31.290 30.300 -0.233 0.000 1.156 266 R HN 0.966 nan 8.270 nan 0.000 0.487 267 M N 2.143 121.114 119.600 -1.048 0.000 2.175 267 M HA -0.037 4.440 4.480 -0.004 0.000 0.264 267 M C -0.550 175.372 176.300 -0.630 0.000 1.063 267 M CA 1.744 56.497 55.300 -0.911 0.000 1.119 267 M CB 0.405 32.467 32.600 -0.897 0.000 1.377 267 M HN 0.381 nan 8.290 nan 0.000 0.415 268 Y N -0.587 119.609 120.300 -0.174 0.000 2.409 268 Y HA 0.618 5.166 4.550 -0.004 0.000 0.339 268 Y C -0.375 175.455 175.900 -0.117 0.000 1.033 268 Y CA -1.348 56.687 58.100 -0.107 0.000 1.094 268 Y CB 1.824 40.250 38.460 -0.056 0.000 1.210 268 Y HN -0.035 nan 8.280 nan 0.000 0.456 269 S N 1.157 116.887 115.700 0.050 0.000 2.563 269 S HA 0.588 5.056 4.470 -0.004 0.000 0.279 269 S C -0.013 174.559 174.600 -0.045 0.000 1.155 269 S CA 0.001 58.190 58.200 -0.018 0.000 0.928 269 S CB 0.551 63.715 63.200 -0.059 0.000 1.107 269 S HN 1.473 nan 8.310 nan 0.000 0.462 270 G N 3.161 111.931 108.800 -0.050 0.000 2.581 270 G HA2 0.282 4.240 3.960 -0.004 0.000 0.291 270 G HA3 0.282 4.240 3.960 -0.004 0.000 0.291 270 G C 0.929 175.772 174.900 -0.095 0.000 1.277 270 G CA 0.494 45.548 45.100 -0.076 0.000 0.959 270 G HN 2.509 nan 8.290 nan 0.000 0.554 271 G N -3.683 105.030 108.800 -0.144 0.000 2.699 271 G HA2 0.372 4.329 3.960 -0.004 0.000 0.686 271 G HA3 0.372 4.329 3.960 -0.004 0.000 0.686 271 G C -0.045 174.738 174.900 -0.196 0.000 1.301 271 G CA 0.335 45.314 45.100 -0.201 0.000 0.816 271 G HN 2.050 nan 8.290 nan 0.000 0.595 272 T N 1.850 116.216 114.554 -0.313 0.000 2.908 272 T HA 0.444 4.792 4.350 -0.004 0.000 0.301 272 T C 1.446 176.084 174.700 -0.103 0.000 1.019 272 T CA 1.026 62.976 62.100 -0.249 0.000 1.152 272 T CB 0.371 68.956 68.868 -0.472 0.000 0.966 272 T HN 1.468 nan 8.240 nan 0.000 0.540 273 T N 1.750 116.250 114.554 -0.090 0.000 2.816 273 T HA 0.207 4.554 4.350 -0.004 0.000 0.282 273 T C 1.370 175.984 174.700 -0.144 0.000 0.993 273 T CA -0.799 61.248 62.100 -0.087 0.000 0.994 273 T CB 0.891 69.709 68.868 -0.084 0.000 1.025 273 T HN 0.587 nan 8.240 nan 0.000 0.529 274 Q N -0.198 119.482 119.800 -0.200 0.000 2.096 274 Q HA -0.206 4.131 4.340 -0.004 0.000 0.204 274 Q C 2.353 178.206 176.000 -0.245 0.000 0.982 274 Q CA 1.715 57.299 55.803 -0.365 0.000 0.850 274 Q CB -0.259 28.361 28.738 -0.196 0.000 0.901 274 Q HN 0.789 nan 8.270 nan 0.000 0.422 275 Q N 1.294 121.007 119.800 -0.144 0.000 2.135 275 Q HA -0.196 4.141 4.340 -0.004 0.000 0.204 275 Q C 1.433 177.348 176.000 -0.140 0.000 0.981 275 Q CA 1.723 57.453 55.803 -0.121 0.000 0.856 275 Q CB 0.034 28.722 28.738 -0.083 0.000 0.902 275 Q HN 0.388 nan 8.270 nan 0.000 0.425 276 E N -0.844 119.280 120.200 -0.127 0.000 2.106 276 E HA -0.183 4.165 4.350 -0.004 0.000 0.192 276 E C 1.789 178.311 176.600 -0.130 0.000 0.984 276 E CA 1.311 57.644 56.400 -0.111 0.000 0.806 276 E CB -0.115 29.538 29.700 -0.078 0.000 0.750 276 E HN 0.348 nan 8.360 nan 0.000 0.458 277 M N 0.991 120.499 119.600 -0.153 0.000 2.200 277 M HA -0.080 4.398 4.480 -0.004 0.000 0.265 277 M C 1.635 177.812 176.300 -0.204 0.000 1.066 277 M CA 1.616 56.834 55.300 -0.136 0.000 1.127 277 M CB 0.233 32.702 32.600 -0.218 0.000 1.379 277 M HN -0.193 nan 8.290 nan 0.000 0.420 278 K N -0.006 120.254 120.400 -0.234 0.000 2.148 278 K HA -0.148 4.169 4.320 -0.004 0.000 0.204 278 K C 1.482 177.759 176.600 -0.538 0.000 1.050 278 K CA 1.543 57.656 56.287 -0.290 0.000 0.942 278 K CB -0.204 32.180 32.500 -0.193 0.000 0.724 278 K HN 0.613 nan 8.250 nan 0.000 0.446 279 E N 0.315 120.277 120.200 -0.397 0.000 2.474 279 E HA 0.106 4.454 4.350 -0.004 0.000 0.195 279 E C 1.475 177.859 176.600 -0.359 0.000 1.039 279 E CA 0.234 56.410 56.400 -0.372 0.000 0.881 279 E CB 0.291 29.872 29.700 -0.198 0.000 0.970 279 E HN 0.147 nan 8.360 nan 0.000 0.486 280 A N 2.458 125.002 122.820 -0.460 0.000 1.978 280 A HA -0.084 4.234 4.320 -0.004 0.000 0.220 280 A C -0.235 176.877 177.584 -0.785 0.000 1.170 280 A CA 1.001 52.697 52.037 -0.568 0.000 0.636 280 A CB -1.128 17.506 19.000 -0.610 0.000 0.810 280 A HN 0.306 nan 8.150 nan 0.000 0.448 281 P HA -0.037 nan 4.420 nan 0.000 0.226 281 P C 0.258 177.466 177.300 -0.154 0.000 1.153 281 P CA 1.003 63.711 63.100 -0.654 0.000 0.777 281 P CB 0.047 31.471 31.700 -0.459 0.000 0.794 282 D N -0.983 119.355 120.400 -0.104 0.000 2.349 282 D HA 0.094 4.732 4.640 -0.004 0.000 0.215 282 D C 1.037 177.326 176.300 -0.019 0.000 1.016 282 D CA 0.226 54.225 54.000 -0.002 0.000 0.870 282 D CB -0.279 40.542 40.800 0.035 0.000 0.917 282 D HN 0.077 nan 8.370 nan 0.000 0.524 283 A N 0.309 123.099 122.820 -0.051 0.000 2.366 283 A HA 0.179 4.497 4.320 -0.004 0.000 0.250 283 A C 1.615 179.216 177.584 0.029 0.000 1.099 283 A CA -0.342 51.690 52.037 -0.007 0.000 0.794 283 A CB 0.287 19.287 19.000 -0.001 0.000 1.056 283 A HN 0.025 nan 8.150 nan 0.000 0.499 284 I N -0.708 119.882 120.570 0.032 0.000 2.226 284 I HA -0.109 4.059 4.170 -0.004 0.000 0.245 284 I C 0.711 176.866 176.117 0.062 0.000 1.100 284 I CA 1.762 63.087 61.300 0.041 0.000 1.374 284 I CB -0.099 37.919 38.000 0.030 0.000 1.057 284 I HN 0.728 nan 8.210 nan 0.000 0.413 285 D N -1.895 118.549 120.400 0.074 0.000 2.725 285 D HA 0.266 4.904 4.640 -0.004 0.000 0.292 285 D C -1.300 175.076 176.300 0.127 0.000 1.288 285 D CA -0.339 53.723 54.000 0.104 0.000 0.784 285 D CB 1.649 42.491 40.800 0.070 0.000 1.308 285 D HN -0.282 nan 8.370 nan 0.000 0.429 286 T N 1.280 115.931 114.554 0.161 0.000 2.840 286 T HA 0.523 4.871 4.350 -0.004 0.000 0.287 286 T C -0.542 174.216 174.700 0.097 0.000 0.991 286 T CA -0.510 61.700 62.100 0.184 0.000 0.964 286 T CB 0.565 69.634 68.868 0.335 0.000 0.954 286 T HN 0.165 nan 8.240 nan 0.000 0.438 287 L N 4.401 125.659 121.223 0.058 0.000 2.257 287 L HA 0.480 4.818 4.340 -0.004 0.000 0.290 287 L C -0.275 176.577 176.870 -0.030 0.000 1.044 287 L CA -0.769 54.071 54.840 -0.000 0.000 0.810 287 L CB 0.790 42.837 42.059 -0.020 0.000 1.193 287 L HN 0.433 nan 8.230 nan 0.000 0.425 288 L N 5.392 126.579 121.223 -0.060 0.000 2.282 288 L HA 0.233 4.571 4.340 -0.004 0.000 0.287 288 L C 1.054 177.846 176.870 -0.130 0.000 1.075 288 L CA -0.224 54.558 54.840 -0.097 0.000 0.839 288 L CB 0.839 42.837 42.059 -0.101 0.000 1.219 288 L HN 0.691 nan 8.230 nan 0.000 0.434 289 L N 2.281 123.413 121.223 -0.152 0.000 2.492 289 L HA 0.041 4.379 4.340 -0.004 0.000 0.223 289 L C 0.700 177.413 176.870 -0.261 0.000 1.132 289 L CA 0.687 55.376 54.840 -0.252 0.000 0.850 289 L CB -0.153 41.709 42.059 -0.328 0.000 0.966 289 L HN 0.677 nan 8.230 nan 0.000 0.454 290 Q N 0.649 120.363 119.800 -0.143 0.000 2.607 290 Q HA 0.195 4.533 4.340 -0.004 0.000 0.247 290 Q C -1.746 174.240 176.000 -0.023 0.000 1.033 290 Q CA -1.566 54.212 55.803 -0.042 0.000 0.769 290 Q CB 1.747 30.494 28.738 0.015 0.000 1.169 290 Q HN 0.002 nan 8.270 nan 0.000 0.508 291 P HA -0.149 nan 4.420 nan 0.000 0.219 291 P C 0.543 177.748 177.300 -0.158 0.000 1.150 291 P CA 0.972 63.985 63.100 -0.145 0.000 0.814 291 P CB 0.190 31.741 31.700 -0.247 0.000 0.787 292 W N 1.557 122.882 121.300 0.042 0.000 2.402 292 W HA -0.086 4.572 4.660 -0.004 0.000 0.286 292 W C 2.688 179.218 176.519 0.018 0.000 1.221 292 W CA 1.309 58.696 57.345 0.069 0.000 1.257 292 W CB -0.725 28.829 29.460 0.157 0.000 1.120 292 W HN 0.161 nan 8.180 nan 0.000 0.551 293 Q N -0.275 119.627 119.800 0.170 0.000 2.396 293 Q HA 0.086 4.424 4.340 -0.004 0.000 0.209 293 Q C 0.990 177.024 176.000 0.056 0.000 0.906 293 Q CA 0.501 56.356 55.803 0.087 0.000 0.927 293 Q CB -0.487 28.271 28.738 0.033 0.000 1.069 293 Q HN 0.253 nan 8.270 nan 0.000 0.523 294 L N 2.278 123.508 121.223 0.012 0.000 2.727 294 L HA 0.190 4.528 4.340 -0.004 0.000 0.237 294 L C 0.935 177.800 176.870 -0.008 0.000 1.370 294 L CA -0.229 54.608 54.840 -0.004 0.000 1.248 294 L CB -0.027 41.985 42.059 -0.078 0.000 1.556 294 L HN 0.290 nan 8.230 nan 0.000 0.420 295 L N -0.418 120.819 121.223 0.023 0.000 2.068 295 L HA -0.094 4.244 4.340 -0.004 0.000 0.204 295 L C 2.328 179.206 176.870 0.014 0.000 1.076 295 L CA 1.211 56.056 54.840 0.008 0.000 0.753 295 L CB -0.266 41.812 42.059 0.031 0.000 0.910 295 L HN 0.392 nan 8.230 nan 0.000 0.439 296 K N -0.313 120.116 120.400 0.049 0.000 2.217 296 K HA -0.032 4.285 4.320 -0.004 0.000 0.202 296 K C 2.236 178.867 176.600 0.051 0.000 1.051 296 K CA 1.014 57.331 56.287 0.050 0.000 0.952 296 K CB 0.014 32.561 32.500 0.078 0.000 0.736 296 K HN 0.128 nan 8.250 nan 0.000 0.453 297 S N 1.329 117.074 115.700 0.075 0.000 2.402 297 S HA -0.122 4.346 4.470 -0.004 0.000 0.229 297 S C 1.805 176.378 174.600 -0.045 0.000 1.021 297 S CA 1.078 59.311 58.200 0.055 0.000 0.974 297 S CB -0.003 63.138 63.200 -0.098 0.000 0.800 297 S HN 0.292 nan 8.310 nan 0.000 0.484 298 K N 1.396 121.766 120.400 -0.049 0.000 2.097 298 K HA -0.021 4.297 4.320 -0.004 0.000 0.205 298 K C 1.871 178.429 176.600 -0.070 0.000 1.050 298 K CA 1.010 57.258 56.287 -0.064 0.000 0.938 298 K CB -0.016 32.444 32.500 -0.067 0.000 0.718 298 K HN 0.180 nan 8.250 nan 0.000 0.442 299 K N 0.231 120.596 120.400 -0.059 0.000 2.148 299 K HA -0.081 4.237 4.320 -0.004 0.000 0.204 299 K C 1.968 178.496 176.600 -0.121 0.000 1.050 299 K CA 1.090 57.339 56.287 -0.063 0.000 0.942 299 K CB 0.041 32.520 32.500 -0.036 0.000 0.724 299 K HN -0.026 nan 8.250 nan 0.000 0.446 300 V N 1.007 120.813 119.914 -0.180 0.000 2.255 300 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 300 V C 2.275 178.020 176.094 -0.582 0.000 1.051 300 V CA 1.648 63.704 62.300 -0.407 0.000 1.018 300 V CB -0.376 31.157 31.823 -0.484 0.000 0.641 300 V HN 0.078 nan 8.190 nan 0.000 0.445 301 V N -0.530 119.134 119.914 -0.416 0.000 2.255 301 V HA -0.334 3.783 4.120 -0.004 0.000 0.247 301 V C 2.406 178.496 176.094 -0.007 0.000 1.051 301 V CA 2.307 64.494 62.300 -0.188 0.000 1.018 301 V CB -0.692 31.125 31.823 -0.011 0.000 0.641 301 V HN 0.587 nan 8.190 nan 0.000 0.445 302 Q N -0.870 118.911 119.800 -0.031 0.000 2.123 302 Q HA -0.122 4.216 4.340 -0.004 0.000 0.196 302 Q C 2.280 178.293 176.000 0.021 0.000 0.958 302 Q CA 1.344 57.157 55.803 0.016 0.000 0.841 302 Q CB 0.020 28.756 28.738 -0.004 0.000 0.915 302 Q HN 0.708 nan 8.270 nan 0.000 0.455 303 E N -0.001 120.188 120.200 -0.019 0.000 2.102 303 E HA -0.013 4.335 4.350 -0.004 0.000 0.190 303 E C 1.981 178.597 176.600 0.026 0.000 0.971 303 E CA 0.608 57.009 56.400 0.001 0.000 0.821 303 E CB 0.154 29.846 29.700 -0.014 0.000 0.777 303 E HN 0.269 nan 8.360 nan 0.000 0.460 304 M N -0.397 119.191 119.600 -0.019 0.000 2.134 304 M HA -0.053 4.424 4.480 -0.004 0.000 0.262 304 M C 1.447 177.927 176.300 0.301 0.000 1.076 304 M CA 1.151 56.493 55.300 0.070 0.000 1.143 304 M CB -0.007 32.554 32.600 -0.065 0.000 1.346 304 M HN 0.176 nan 8.290 nan 0.000 0.421 305 W N 0.701 122.055 121.300 0.090 0.000 3.197 305 W HA 0.205 4.862 4.660 -0.004 0.000 0.274 305 W C 0.334 176.898 176.519 0.075 0.000 1.297 305 W CA -0.352 57.051 57.345 0.098 0.000 1.662 305 W CB -1.116 28.411 29.460 0.112 0.000 1.106 305 W HN 0.384 nan 8.180 nan 0.000 0.663 306 N N 0.890 119.736 118.700 0.243 0.000 2.725 306 N HA -0.215 4.523 4.740 -0.004 0.000 0.249 306 N C -0.085 175.513 175.510 0.147 0.000 1.103 306 N CA 1.085 54.227 53.050 0.154 0.000 0.707 306 N CB -1.625 36.937 38.487 0.125 0.000 1.043 306 N HN 0.383 nan 8.380 nan 0.000 0.553 307 Q N -0.688 119.221 119.800 0.181 0.000 2.204 307 Q HA 0.319 4.656 4.340 -0.004 0.000 0.254 307 Q C -1.497 174.563 176.000 0.100 0.000 0.981 307 Q CA -1.765 54.130 55.803 0.154 0.000 0.897 307 Q CB 1.073 29.948 28.738 0.229 0.000 1.273 307 Q HN -0.075 nan 8.270 nan 0.000 0.464 308 P HA -0.146 nan 4.420 nan 0.000 0.217 308 P C -0.328 176.991 177.300 0.032 0.000 1.150 308 P CA 1.470 64.596 63.100 0.044 0.000 0.832 308 P CB 0.108 31.828 31.700 0.034 0.000 0.787 309 A N -1.453 121.393 122.820 0.044 0.000 2.610 309 A HA -0.177 4.141 4.320 -0.004 0.000 0.299 309 A C 0.411 177.989 177.584 -0.009 0.000 1.487 309 A CA 0.722 52.770 52.037 0.018 0.000 0.743 309 A CB -2.796 16.202 19.000 -0.002 0.000 1.070 309 A HN 0.236 nan 8.150 nan 0.000 0.439 310 T N 1.722 116.275 114.554 -0.003 0.000 2.800 310 T HA 0.145 4.493 4.350 -0.004 0.000 0.283 310 T C 0.473 175.148 174.700 -0.042 0.000 0.999 310 T CA 0.751 62.839 62.100 -0.019 0.000 1.176 310 T CB 0.087 68.947 68.868 -0.013 0.000 0.973 310 T HN 0.597 nan 8.240 nan 0.000 0.519 311 E N 1.862 122.030 120.200 -0.053 0.000 2.415 311 E HA 0.287 4.635 4.350 -0.004 0.000 0.263 311 E C 0.160 176.713 176.600 -0.078 0.000 0.995 311 E CA -0.288 56.066 56.400 -0.077 0.000 0.915 311 E CB 0.562 30.214 29.700 -0.080 0.000 0.951 311 E HN 0.517 nan 8.360 nan 0.000 0.449 312 V N -0.478 119.378 119.914 -0.097 0.000 2.789 312 V HA 0.767 4.885 4.120 -0.004 0.000 0.311 312 V C -0.199 175.821 176.094 -0.123 0.000 1.073 312 V CA -1.136 61.099 62.300 -0.107 0.000 0.921 312 V CB 1.658 33.409 31.823 -0.121 0.000 1.009 312 V HN 0.693 nan 8.190 nan 0.000 0.426 313 A N 4.183 126.933 122.820 -0.115 0.000 2.351 313 A HA 0.676 4.994 4.320 -0.004 0.000 0.257 313 A C 0.212 177.679 177.584 -0.195 0.000 1.087 313 A CA -0.571 51.401 52.037 -0.108 0.000 0.798 313 A CB 0.397 19.351 19.000 -0.077 0.000 1.033 313 A HN 1.404 nan 8.150 nan 0.000 0.488 314 I N 2.500 122.954 120.570 -0.192 0.000 2.826 314 I HA 0.061 4.229 4.170 -0.004 0.000 0.295 314 I C -1.539 174.287 176.117 -0.484 0.000 1.213 314 I CA -1.379 59.683 61.300 -0.396 0.000 1.436 314 I CB 1.089 38.937 38.000 -0.253 0.000 1.348 314 I HN 0.377 nan 8.210 nan 0.000 0.570 315 P HA 0.130 nan 4.420 nan 0.000 0.218 315 P C -0.742 176.274 177.300 -0.473 0.000 1.793 315 P CA 0.187 62.966 63.100 -0.536 0.000 0.941 315 P CB -0.177 31.223 31.700 -0.500 0.000 1.919 316 L N 1.093 122.096 121.223 -0.366 0.000 2.319 316 L HA 0.715 5.053 4.340 -0.004 0.000 0.281 316 L C 0.232 176.885 176.870 -0.362 0.000 1.005 316 L CA 0.316 55.016 54.840 -0.234 0.000 0.828 316 L CB 0.998 43.016 42.059 -0.068 0.000 1.227 316 L HN 0.465 nan 8.230 nan 0.000 0.415 317 G N 2.804 111.223 108.800 -0.636 0.000 2.525 317 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.685 317 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.685 317 G C -0.388 174.170 174.900 -0.569 0.000 1.290 317 G CA -0.162 44.196 45.100 -1.236 0.000 0.915 317 G HN 0.744 nan 8.290 nan 0.000 0.548 318 L N 0.462 121.473 121.223 -0.353 0.000 2.007 318 L HA 0.458 4.796 4.340 -0.004 0.000 0.205 318 L C 3.152 180.056 176.870 0.056 0.000 1.073 318 L CA 3.227 58.085 54.840 0.029 0.000 0.744 318 L CB -1.053 41.090 42.059 0.140 0.000 0.898 318 L HN 1.669 nan 8.230 nan 0.000 0.435 319 A N -0.269 122.575 122.820 0.040 0.000 1.940 319 A HA -0.102 4.216 4.320 -0.004 0.000 0.219 319 A C 2.391 179.961 177.584 -0.023 0.000 1.176 319 A CA 1.880 53.934 52.037 0.028 0.000 0.631 319 A CB -1.234 17.789 19.000 0.038 0.000 0.814 319 A HN 0.624 nan 8.150 nan 0.000 0.446 320 A N -1.390 121.384 122.820 -0.078 0.000 2.014 320 A HA 0.016 4.334 4.320 -0.004 0.000 0.218 320 A C 2.229 179.708 177.584 -0.175 0.000 1.163 320 A CA 1.999 53.960 52.037 -0.127 0.000 0.652 320 A CB -0.891 18.013 19.000 -0.161 0.000 0.808 320 A HN 0.418 nan 8.150 nan 0.000 0.449 321 T N 0.179 114.611 114.554 -0.204 0.000 2.812 321 T HA -0.093 4.255 4.350 -0.004 0.000 0.264 321 T C 1.481 176.050 174.700 -0.217 0.000 1.042 321 T CA 1.339 63.244 62.100 -0.325 0.000 1.140 321 T CB -0.352 68.139 68.868 -0.629 0.000 0.870 321 T HN 0.425 nan 8.240 nan 0.000 0.445 322 D N 1.434 121.813 120.400 -0.035 0.000 2.116 322 D HA -0.106 4.531 4.640 -0.004 0.000 0.193 322 D C 2.190 178.479 176.300 -0.018 0.000 0.998 322 D CA 1.186 55.215 54.000 0.049 0.000 0.836 322 D CB -0.228 40.624 40.800 0.086 0.000 0.951 322 D HN 0.539 nan 8.370 nan 0.000 0.449 323 E N -0.060 120.113 120.200 -0.044 0.000 2.110 323 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 323 E C 2.118 178.674 176.600 -0.072 0.000 0.988 323 E CA 0.214 56.584 56.400 -0.051 0.000 0.804 323 E CB -0.094 29.572 29.700 -0.057 0.000 0.745 323 E HN 0.125 nan 8.360 nan 0.000 0.458 324 L N 1.012 122.168 121.223 -0.111 0.000 2.012 324 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 324 L C 2.003 178.819 176.870 -0.090 0.000 1.073 324 L CA 1.691 56.458 54.840 -0.121 0.000 0.748 324 L CB -0.262 41.692 42.059 -0.175 0.000 0.891 324 L HN 0.103 nan 8.230 nan 0.000 0.431 325 L N -1.549 119.622 121.223 -0.087 0.000 2.217 325 L HA -0.139 4.199 4.340 -0.004 0.000 0.211 325 L C 2.499 179.355 176.870 -0.023 0.000 1.107 325 L CA 1.056 55.865 54.840 -0.052 0.000 0.783 325 L CB -0.435 41.603 42.059 -0.034 0.000 0.919 325 L HN 0.337 nan 8.230 nan 0.000 0.442 326 M N -1.022 118.566 119.600 -0.020 0.000 2.254 326 M HA -0.133 4.345 4.480 -0.004 0.000 0.265 326 M C 2.215 178.505 176.300 -0.016 0.000 1.066 326 M CA 1.528 56.822 55.300 -0.010 0.000 1.123 326 M CB -0.413 32.183 32.600 -0.007 0.000 1.388 326 M HN 0.169 nan 8.290 nan 0.000 0.425 327 T N 0.421 114.958 114.554 -0.028 0.000 2.777 327 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 327 T C 1.875 176.563 174.700 -0.020 0.000 1.040 327 T CA 1.128 63.212 62.100 -0.027 0.000 1.141 327 T CB -0.178 68.666 68.868 -0.039 0.000 0.868 327 T HN 0.114 nan 8.240 nan 0.000 0.444 328 V N 1.288 121.188 119.914 -0.024 0.000 2.287 328 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 328 V C 2.703 178.792 176.094 -0.008 0.000 1.053 328 V CA 2.038 64.329 62.300 -0.016 0.000 1.027 328 V CB -0.835 30.976 31.823 -0.021 0.000 0.646 328 V HN 0.492 nan 8.190 nan 0.000 0.447 329 S N -0.921 114.775 115.700 -0.007 0.000 2.359 329 S HA -0.295 4.173 4.470 -0.004 0.000 0.224 329 S C 2.224 176.824 174.600 -0.000 0.000 1.035 329 S CA 2.339 60.538 58.200 -0.001 0.000 1.018 329 S CB -0.252 62.949 63.200 0.001 0.000 0.876 329 S HN 0.576 nan 8.310 nan 0.000 0.448 330 Q N 0.373 120.171 119.800 -0.002 0.000 2.084 330 Q HA 0.019 4.357 4.340 -0.004 0.000 0.202 330 Q C 2.319 178.320 176.000 0.001 0.000 0.978 330 Q CA 1.734 57.537 55.803 -0.001 0.000 0.844 330 Q CB -0.771 27.965 28.738 -0.003 0.000 0.898 330 Q HN 0.817 nan 8.270 nan 0.000 0.426 331 L N 0.622 121.845 121.223 0.001 0.000 2.093 331 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 331 L C 2.779 179.653 176.870 0.007 0.000 1.085 331 L CA 1.670 56.514 54.840 0.006 0.000 0.755 331 L CB -0.459 41.605 42.059 0.008 0.000 0.904 331 L HN 0.498 nan 8.230 nan 0.000 0.435 332 S N -1.076 114.628 115.700 0.006 0.000 2.458 332 S HA 0.114 4.582 4.470 -0.004 0.000 0.223 332 S C 1.682 176.285 174.600 0.005 0.000 1.019 332 S CA 0.479 58.683 58.200 0.006 0.000 0.937 332 S CB 0.369 63.572 63.200 0.005 0.000 0.788 332 S HN 0.481 nan 8.310 nan 0.000 0.511 333 G N 1.313 110.116 108.800 0.004 0.000 2.162 333 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.260 333 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.260 333 G C -0.082 174.820 174.900 0.004 0.000 0.976 333 G CA 0.356 45.459 45.100 0.004 0.000 0.655 333 G HN 0.578 nan 8.290 nan 0.000 0.533 334 K N 1.114 121.517 120.400 0.004 0.000 2.123 334 K HA 0.481 4.799 4.320 -0.004 0.000 0.259 334 K C -2.321 174.282 176.600 0.006 0.000 0.960 334 K CA -1.748 54.542 56.287 0.005 0.000 0.872 334 K CB 2.199 34.702 32.500 0.005 0.000 1.079 334 K HN 0.095 nan 8.250 nan 0.000 0.440 335 P HA 0.178 nan 4.420 nan 0.000 0.274 335 P C -0.179 177.128 177.300 0.012 0.000 1.231 335 P CA -0.267 62.838 63.100 0.008 0.000 0.790 335 P CB 0.587 32.292 31.700 0.008 0.000 0.951 336 I N 1.112 121.691 120.570 0.016 0.000 2.598 336 I HA 0.066 4.234 4.170 -0.004 0.000 0.284 336 I C 1.250 177.382 176.117 0.025 0.000 1.140 336 I CA -0.249 61.066 61.300 0.024 0.000 1.420 336 I CB 0.328 38.348 38.000 0.034 0.000 1.387 336 I HN 0.384 nan 8.210 nan 0.000 0.553 337 A N 5.216 128.053 122.820 0.028 0.000 2.498 337 A HA 0.002 4.320 4.320 -0.004 0.000 0.239 337 A C 1.004 178.605 177.584 0.028 0.000 1.068 337 A CA -0.279 51.774 52.037 0.026 0.000 0.766 337 A CB 0.083 19.100 19.000 0.027 0.000 1.003 337 A HN 0.794 nan 8.150 nan 0.000 0.497 338 D N 2.042 122.453 120.400 0.019 0.000 2.218 338 D HA -0.099 4.539 4.640 -0.004 0.000 0.204 338 D C 2.111 178.420 176.300 0.015 0.000 0.976 338 D CA 1.745 55.753 54.000 0.014 0.000 0.853 338 D CB -0.163 40.641 40.800 0.008 0.000 0.939 338 D HN 0.666 nan 8.370 nan 0.000 0.481 339 A N 0.203 123.036 122.820 0.022 0.000 1.969 339 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 339 A C 2.313 179.922 177.584 0.043 0.000 1.169 339 A CA 0.710 52.762 52.037 0.025 0.000 0.635 339 A CB -0.526 18.489 19.000 0.026 0.000 0.810 339 A HN 0.208 nan 8.150 nan 0.000 0.445 340 L N -0.994 120.270 121.223 0.068 0.000 2.072 340 L HA -0.108 4.230 4.340 -0.004 0.000 0.205 340 L C 2.729 179.656 176.870 0.094 0.000 1.079 340 L CA 1.610 56.534 54.840 0.140 0.000 0.752 340 L CB -0.667 41.490 42.059 0.164 0.000 0.906 340 L HN 0.311 nan 8.230 nan 0.000 0.436 341 T N 0.309 114.888 114.554 0.040 0.000 2.788 341 T HA -0.196 4.151 4.350 -0.004 0.000 0.268 341 T C 1.788 176.442 174.700 -0.077 0.000 1.044 341 T CA 1.298 63.383 62.100 -0.025 0.000 1.139 341 T CB -0.223 68.640 68.868 -0.008 0.000 0.867 341 T HN 0.120 nan 8.240 nan 0.000 0.454 342 L N 1.445 122.641 121.223 -0.044 0.000 2.017 342 L HA -0.001 4.337 4.340 -0.004 0.000 0.208 342 L C 2.411 179.233 176.870 -0.079 0.000 1.073 342 L CA 1.916 56.725 54.840 -0.050 0.000 0.745 342 L CB -0.729 41.318 42.059 -0.021 0.000 0.894 342 L HN 0.250 nan 8.230 nan 0.000 0.432 343 E N -0.479 119.683 120.200 -0.062 0.000 2.058 343 E HA -0.310 4.038 4.350 -0.004 0.000 0.194 343 E C 2.440 178.873 176.600 -0.278 0.000 0.997 343 E CA 1.293 57.649 56.400 -0.073 0.000 0.801 343 E CB -0.229 29.513 29.700 0.069 0.000 0.746 343 E HN 0.477 nan 8.360 nan 0.000 0.450 344 R N -0.233 119.900 120.500 -0.613 0.000 2.096 344 R HA -0.163 4.175 4.340 -0.004 0.000 0.240 344 R C 2.368 178.417 176.300 -0.417 0.000 1.139 344 R CA 1.872 57.380 56.100 -0.987 0.000 0.952 344 R CB -0.684 29.089 30.300 -0.878 0.000 0.854 344 R HN 0.286 nan 8.270 nan 0.000 0.436 345 G N 0.119 108.774 108.800 -0.242 0.000 2.432 345 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.219 345 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.219 345 G C 1.411 176.253 174.900 -0.096 0.000 1.135 345 G CA 0.474 45.492 45.100 -0.136 0.000 0.767 345 G HN 0.347 nan 8.290 nan 0.000 0.550 346 R N -0.717 119.726 120.500 -0.096 0.000 2.090 346 R HA 0.070 4.408 4.340 -0.004 0.000 0.228 346 R C 2.397 178.673 176.300 -0.039 0.000 1.110 346 R CA 0.840 56.909 56.100 -0.052 0.000 0.973 346 R CB -0.435 29.843 30.300 -0.037 0.000 0.869 346 R HN 0.364 nan 8.270 nan 0.000 0.440 347 L N 0.756 121.938 121.223 -0.068 0.000 2.046 347 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 347 L C 1.953 178.826 176.870 0.005 0.000 1.077 347 L CA 1.614 56.445 54.840 -0.016 0.000 0.747 347 L CB -0.268 41.773 42.059 -0.031 0.000 0.896 347 L HN -0.096 nan 8.230 nan 0.000 0.432 348 V N -0.205 119.687 119.914 -0.036 0.000 2.427 348 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 348 V C 2.293 178.390 176.094 0.005 0.000 1.051 348 V CA 1.878 64.172 62.300 -0.009 0.000 1.048 348 V CB -0.757 31.044 31.823 -0.037 0.000 0.666 348 V HN 0.554 nan 8.190 nan 0.000 0.456 349 D N -0.377 120.020 120.400 -0.005 0.000 2.123 349 D HA -0.215 4.423 4.640 -0.004 0.000 0.196 349 D C 2.200 178.518 176.300 0.031 0.000 0.992 349 D CA 1.605 55.611 54.000 0.010 0.000 0.833 349 D CB -0.103 40.697 40.800 -0.000 0.000 0.954 349 D HN 0.353 nan 8.370 nan 0.000 0.455 350 M N -0.723 118.897 119.600 0.034 0.000 2.117 350 M HA -0.158 4.320 4.480 -0.004 0.000 0.262 350 M C 2.285 178.626 176.300 0.069 0.000 1.065 350 M CA 1.291 56.621 55.300 0.050 0.000 1.114 350 M CB -0.213 32.419 32.600 0.052 0.000 1.361 350 M HN 0.160 nan 8.290 nan 0.000 0.408 351 M N 0.008 119.651 119.600 0.071 0.000 2.080 351 M HA -0.221 4.257 4.480 -0.004 0.000 0.260 351 M C 2.105 178.467 176.300 0.104 0.000 1.068 351 M CA 1.696 57.042 55.300 0.076 0.000 1.109 351 M CB -0.569 32.071 32.600 0.067 0.000 1.342 351 M HN 0.259 nan 8.290 nan 0.000 0.405 352 L N -0.294 120.981 121.223 0.087 0.000 2.083 352 L HA -0.234 4.103 4.340 -0.004 0.000 0.209 352 L C 1.852 178.856 176.870 0.223 0.000 1.083 352 L CA 0.922 55.843 54.840 0.135 0.000 0.752 352 L CB -0.850 41.241 42.059 0.053 0.000 0.899 352 L HN 0.282 nan 8.230 nan 0.000 0.433 353 D N -0.691 119.781 120.400 0.121 0.000 2.224 353 D HA -0.092 4.545 4.640 -0.004 0.000 0.205 353 D C 2.020 178.370 176.300 0.082 0.000 0.965 353 D CA 1.007 55.060 54.000 0.089 0.000 0.852 353 D CB 0.149 40.988 40.800 0.065 0.000 0.947 353 D HN 0.140 nan 8.370 nan 0.000 0.494 354 S N -0.476 115.289 115.700 0.107 0.000 2.539 354 S HA -0.030 4.437 4.470 -0.004 0.000 0.221 354 S C 1.550 176.206 174.600 0.094 0.000 0.987 354 S CA -0.465 57.809 58.200 0.125 0.000 0.929 354 S CB 0.024 63.297 63.200 0.122 0.000 0.832 354 S HN 0.478 nan 8.310 nan 0.000 0.492 355 H N 1.524 120.613 119.070 0.033 0.000 2.457 355 H HA -0.059 4.495 4.556 -0.004 0.000 0.294 355 H C 1.942 177.274 175.328 0.006 0.000 1.064 355 H CA 1.780 57.839 56.048 0.019 0.000 1.330 355 H CB -0.927 28.833 29.762 -0.004 0.000 1.395 355 H HN 0.453 nan 8.280 nan 0.000 0.541 356 T N -2.631 111.505 114.554 -0.696 0.000 2.962 356 T HA -0.136 4.212 4.350 -0.004 0.000 0.270 356 T C 1.628 176.106 174.700 -0.370 0.000 1.088 356 T CA 0.785 62.532 62.100 -0.589 0.000 1.127 356 T CB -0.746 67.671 68.868 -0.753 0.000 0.883 356 T HN 0.542 nan 8.240 nan 0.000 0.493 357 W N 0.383 121.646 121.300 -0.062 0.000 2.863 357 W HA 0.466 5.124 4.660 -0.004 0.000 0.258 357 W C 1.915 178.460 176.519 0.043 0.000 1.298 357 W CA -0.570 56.774 57.345 -0.003 0.000 1.451 357 W CB 0.112 29.562 29.460 -0.017 0.000 1.107 357 W HN 0.197 nan 8.180 nan 0.000 0.641 358 L N -1.333 120.036 121.223 0.243 0.000 2.408 358 L HA 0.128 4.465 4.340 -0.004 0.000 0.215 358 L C 0.653 177.627 176.870 0.172 0.000 1.081 358 L CA -0.043 54.918 54.840 0.202 0.000 0.840 358 L CB -0.635 41.493 42.059 0.114 0.000 1.002 358 L HN -0.136 nan 8.230 nan 0.000 0.468 359 H N 0.431 119.550 119.070 0.081 0.000 3.004 359 H HA 0.227 4.781 4.556 -0.004 0.000 0.316 359 H C 1.164 176.553 175.328 0.101 0.000 1.014 359 H CA 0.922 57.012 56.048 0.069 0.000 1.454 359 H CB 0.528 30.349 29.762 0.099 0.000 1.472 359 H HN 0.290 nan 8.280 nan 0.000 0.571 360 G N 3.885 112.532 108.800 -0.256 0.000 2.179 360 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 360 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 360 G C 0.177 175.097 174.900 0.034 0.000 0.977 360 G CA 0.119 45.178 45.100 -0.068 0.000 0.641 360 G HN 0.588 nan 8.290 nan 0.000 0.533 361 K N 0.848 121.290 120.400 0.070 0.000 2.382 361 K HA 0.331 4.648 4.320 -0.004 0.000 0.275 361 K C 0.526 177.109 176.600 -0.028 0.000 1.009 361 K CA 0.161 56.460 56.287 0.020 0.000 0.970 361 K CB 0.756 33.291 32.500 0.058 0.000 0.934 361 K HN 0.365 nan 8.250 nan 0.000 0.479 362 K N 2.490 122.782 120.400 -0.179 0.000 2.213 362 K HA 0.370 4.688 4.320 -0.004 0.000 0.270 362 K C -0.689 175.752 176.600 -0.265 0.000 1.002 362 K CA -0.406 55.824 56.287 -0.096 0.000 0.868 362 K CB 0.732 33.197 32.500 -0.059 0.000 1.093 362 K HN 0.261 nan 8.250 nan 0.000 0.454 363 F N 0.156 120.177 119.950 0.117 0.000 2.532 363 F HA 0.424 4.949 4.527 -0.004 0.000 0.321 363 F C 0.866 176.763 175.800 0.162 0.000 1.089 363 F CA -0.786 57.308 58.000 0.157 0.000 0.926 363 F CB 2.002 41.086 39.000 0.139 0.000 1.168 363 F HN 0.526 nan 8.300 nan 0.000 0.459 364 G N 1.910 110.937 108.800 0.378 0.000 2.412 364 G HA2 0.704 4.662 3.960 -0.004 0.000 0.318 364 G HA3 0.704 4.662 3.960 -0.004 0.000 0.318 364 G C -1.483 173.767 174.900 0.584 0.000 1.146 364 G CA -0.717 44.651 45.100 0.447 0.000 0.882 364 G HN 0.765 nan 8.290 nan 0.000 0.501 365 L N -0.402 121.183 121.223 0.604 0.000 2.505 365 L HA 0.845 5.183 4.340 -0.004 0.000 0.259 365 L C -1.217 175.836 176.870 0.305 0.000 0.952 365 L CA -1.448 53.587 54.840 0.325 0.000 0.840 365 L CB 1.945 44.100 42.059 0.161 0.000 1.358 365 L HN 0.731 nan 8.230 nan 0.000 0.409 366 Y N 0.100 120.425 120.300 0.043 0.000 2.644 366 Y HA 1.054 5.601 4.550 -0.004 0.000 0.338 366 Y C 0.003 176.017 175.900 0.189 0.000 1.119 366 Y CA -0.323 57.786 58.100 0.016 0.000 1.060 366 Y CB 1.643 39.924 38.460 -0.298 0.000 1.294 366 Y HN 1.106 nan 8.280 nan 0.000 0.472 367 G N 0.333 109.380 108.800 0.411 0.000 2.368 367 G HA2 0.195 4.153 3.960 -0.004 0.000 0.269 367 G HA3 0.195 4.153 3.960 -0.004 0.000 0.269 367 G C -1.935 173.148 174.900 0.304 0.000 1.291 367 G CA -0.847 44.500 45.100 0.412 0.000 0.903 367 G HN 0.645 nan 8.290 nan 0.000 0.483 368 D N 0.760 121.345 120.400 0.307 0.000 2.360 368 D HA 0.398 5.035 4.640 -0.004 0.000 0.242 368 D C -1.222 175.109 176.300 0.051 0.000 1.184 368 D CA -1.218 52.865 54.000 0.139 0.000 0.930 368 D CB 1.335 42.223 40.800 0.147 0.000 1.161 368 D HN -0.032 nan 8.370 nan 0.000 0.447 369 P HA -0.090 nan 4.420 nan 0.000 0.216 369 P C 0.782 178.114 177.300 0.055 0.000 1.153 369 P CA 1.056 63.839 63.100 -0.527 0.000 0.848 369 P CB 0.379 31.530 31.700 -0.915 0.000 0.787 370 D N -1.363 119.147 120.400 0.184 0.000 2.097 370 D HA -0.160 4.478 4.640 -0.004 0.000 0.195 370 D C 1.787 178.281 176.300 0.322 0.000 0.989 370 D CA 1.073 55.267 54.000 0.324 0.000 0.827 370 D CB -0.673 40.295 40.800 0.280 0.000 0.966 370 D HN 0.090 nan 8.370 nan 0.000 0.456 371 F N 1.994 122.064 119.950 0.201 0.000 2.102 371 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 371 F C 2.175 178.097 175.800 0.204 0.000 1.105 371 F CA 1.007 59.136 58.000 0.214 0.000 1.239 371 F CB -0.554 38.570 39.000 0.207 0.000 0.991 371 F HN -0.245 nan 8.300 nan 0.000 0.474 372 V N 1.145 121.073 119.914 0.024 0.000 2.343 372 V HA -0.351 3.767 4.120 -0.004 0.000 0.247 372 V C 2.593 178.731 176.094 0.073 0.000 1.051 372 V CA 2.196 64.471 62.300 -0.041 0.000 1.036 372 V CB -0.696 31.281 31.823 0.255 0.000 0.654 372 V HN 0.580 nan 8.190 nan 0.000 0.451 373 M N 0.400 120.160 119.600 0.265 0.000 2.117 373 M HA -0.112 4.365 4.480 -0.004 0.000 0.262 373 M C 2.037 178.349 176.300 0.020 0.000 1.065 373 M CA 2.411 57.772 55.300 0.101 0.000 1.114 373 M CB -0.624 32.055 32.600 0.131 0.000 1.361 373 M HN 0.365 nan 8.290 nan 0.000 0.408 374 G N 0.669 109.486 108.800 0.028 0.000 2.433 374 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.216 374 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.216 374 G C 1.291 176.170 174.900 -0.035 0.000 1.186 374 G CA 0.968 46.064 45.100 -0.008 0.000 0.779 374 G HN 0.449 nan 8.290 nan 0.000 0.543 375 L N 1.003 122.127 121.223 -0.165 0.000 2.093 375 L HA 0.039 4.377 4.340 -0.004 0.000 0.208 375 L C 2.922 179.739 176.870 -0.089 0.000 1.085 375 L CA 2.290 57.036 54.840 -0.157 0.000 0.755 375 L CB -0.934 40.853 42.059 -0.454 0.000 0.904 375 L HN 0.190 nan 8.230 nan 0.000 0.435 376 T N -0.517 113.983 114.554 -0.089 0.000 2.684 376 T HA -0.254 4.094 4.350 -0.004 0.000 0.267 376 T C 1.989 176.678 174.700 -0.018 0.000 1.036 376 T CA 1.721 63.796 62.100 -0.042 0.000 1.148 376 T CB -0.256 68.593 68.868 -0.031 0.000 0.863 376 T HN 0.344 nan 8.240 nan 0.000 0.436 377 R N -0.235 120.265 120.500 -0.000 0.000 2.096 377 R HA -0.132 4.206 4.340 -0.004 0.000 0.240 377 R C 2.222 178.583 176.300 0.102 0.000 1.139 377 R CA 1.600 57.721 56.100 0.035 0.000 0.952 377 R CB -0.478 29.840 30.300 0.030 0.000 0.854 377 R HN 0.336 nan 8.270 nan 0.000 0.436 378 F N 1.271 121.175 119.950 -0.077 0.000 2.186 378 F HA -0.071 4.454 4.527 -0.004 0.000 0.299 378 F C 1.796 177.534 175.800 -0.103 0.000 1.090 378 F CA 1.117 59.071 58.000 -0.077 0.000 1.307 378 F CB -0.430 38.526 39.000 -0.074 0.000 1.019 378 F HN 0.008 nan 8.300 nan 0.000 0.489 379 L N -0.496 120.622 121.223 -0.174 0.000 2.042 379 L HA -0.269 4.068 4.340 -0.004 0.000 0.210 379 L C 2.505 179.236 176.870 -0.232 0.000 1.076 379 L CA 1.244 55.903 54.840 -0.301 0.000 0.749 379 L CB -0.831 41.088 42.059 -0.234 0.000 0.893 379 L HN 0.146 nan 8.230 nan 0.000 0.432 380 L N -0.556 120.600 121.223 -0.110 0.000 2.083 380 L HA -0.221 4.117 4.340 -0.004 0.000 0.209 380 L C 2.428 179.210 176.870 -0.146 0.000 1.083 380 L CA 1.318 56.114 54.840 -0.073 0.000 0.752 380 L CB -0.565 41.518 42.059 0.039 0.000 0.899 380 L HN 0.284 nan 8.230 nan 0.000 0.433 381 E N 0.151 120.297 120.200 -0.090 0.000 2.204 381 E HA -0.165 4.182 4.350 -0.004 0.000 0.195 381 E C 2.119 178.606 176.600 -0.188 0.000 0.990 381 E CA 0.832 57.198 56.400 -0.057 0.000 0.821 381 E CB -0.053 29.725 29.700 0.129 0.000 0.750 381 E HN 0.485 nan 8.360 nan 0.000 0.477 382 L N -0.572 120.438 121.223 -0.356 0.000 2.554 382 L HA 0.129 4.467 4.340 -0.004 0.000 0.226 382 L C 1.304 177.964 176.870 -0.350 0.000 1.137 382 L CA 0.344 54.968 54.840 -0.359 0.000 0.863 382 L CB -0.001 41.765 42.059 -0.489 0.000 0.985 382 L HN 0.293 nan 8.230 nan 0.000 0.451 383 G N -0.576 107.842 108.800 -0.636 0.000 2.137 383 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.237 383 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.237 383 G C 0.155 174.575 174.900 -0.801 0.000 1.002 383 G CA 0.013 44.396 45.100 -1.194 0.000 0.702 383 G HN 0.330 nan 8.290 nan 0.000 0.515 384 C N 0.104 119.145 119.300 -0.431 0.000 2.335 384 C HA 0.695 5.153 4.460 -0.004 0.000 0.363 384 C C 0.550 175.557 174.990 0.028 0.000 1.198 384 C CA -0.720 58.249 59.018 -0.082 0.000 2.279 384 C CB 1.392 29.166 27.740 0.057 0.000 2.334 384 C HN 0.515 nan 8.230 nan 0.000 0.559 385 E N 2.304 122.606 120.200 0.171 0.000 2.102 385 E HA 0.223 4.570 4.350 -0.004 0.000 0.263 385 E C -2.517 174.213 176.600 0.217 0.000 0.894 385 E CA -1.369 55.137 56.400 0.177 0.000 0.746 385 E CB 1.286 31.069 29.700 0.138 0.000 1.129 385 E HN 0.419 nan 8.360 nan 0.000 0.416 386 P HA 0.023 nan 4.420 nan 0.000 0.266 386 P C 0.736 178.135 177.300 0.165 0.000 1.586 386 P CA -0.132 63.085 63.100 0.195 0.000 1.088 386 P CB 0.455 32.228 31.700 0.120 0.000 1.584 387 T N -0.063 114.593 114.554 0.170 0.000 2.978 387 T HA 0.071 4.418 4.350 -0.004 0.000 0.262 387 T C 0.724 175.520 174.700 0.160 0.000 1.063 387 T CA 0.537 62.713 62.100 0.126 0.000 1.140 387 T CB -0.058 68.862 68.868 0.086 0.000 0.886 387 T HN 0.107 nan 8.240 nan 0.000 0.470 388 V N 1.757 121.796 119.914 0.210 0.000 2.443 388 V HA 0.533 4.651 4.120 -0.004 0.000 0.293 388 V C -0.858 175.482 176.094 0.411 0.000 1.021 388 V CA -0.979 61.493 62.300 0.288 0.000 0.848 388 V CB 1.554 33.437 31.823 0.100 0.000 0.998 388 V HN 0.382 nan 8.190 nan 0.000 0.424 389 I N 6.163 127.018 120.570 0.475 0.000 2.439 389 I HA 0.550 4.718 4.170 -0.004 0.000 0.285 389 I C -0.789 175.671 176.117 0.571 0.000 1.021 389 I CA -0.379 61.192 61.300 0.451 0.000 1.091 389 I CB 1.920 40.092 38.000 0.287 0.000 1.242 389 I HN 0.452 nan 8.210 nan 0.000 0.439 390 L N 5.493 127.051 121.223 0.557 0.000 2.386 390 L HA 0.684 5.022 4.340 -0.004 0.000 0.271 390 L C -0.764 176.301 176.870 0.326 0.000 0.993 390 L CA -0.074 55.060 54.840 0.490 0.000 0.819 390 L CB 2.018 44.380 42.059 0.505 0.000 1.294 390 L HN 0.556 nan 8.230 nan 0.000 0.414 391 S N 2.006 117.821 115.700 0.192 0.000 2.789 391 S HA 0.245 4.713 4.470 -0.004 0.000 0.286 391 S C 0.431 175.050 174.600 0.031 0.000 1.153 391 S CA -0.517 57.678 58.200 -0.009 0.000 1.084 391 S CB 0.612 63.525 63.200 -0.479 0.000 1.036 391 S HN 0.950 nan 8.310 nan 0.000 0.484 392 H N 4.051 123.116 119.070 -0.008 0.000 2.421 392 H HA -0.055 4.499 4.556 -0.004 0.000 0.298 392 H C 1.383 176.685 175.328 -0.043 0.000 1.087 392 H CA 1.825 57.873 56.048 0.001 0.000 1.330 392 H CB 0.330 30.102 29.762 0.017 0.000 1.388 392 H HN 0.668 nan 8.280 nan 0.000 0.526 393 N N 0.403 119.094 118.700 -0.015 0.000 2.235 393 N HA 0.126 4.864 4.740 -0.004 0.000 0.209 393 N C -0.164 175.230 175.510 -0.194 0.000 1.122 393 N CA 0.301 53.275 53.050 -0.127 0.000 0.845 393 N CB 0.274 38.666 38.487 -0.159 0.000 1.004 393 N HN 0.198 nan 8.380 nan 0.000 0.499 394 A N 0.922 123.572 122.820 -0.285 0.000 2.271 394 A HA 0.544 4.862 4.320 -0.004 0.000 0.288 394 A C 0.296 177.794 177.584 -0.143 0.000 1.094 394 A CA -0.543 51.218 52.037 -0.460 0.000 0.828 394 A CB 0.341 18.691 19.000 -1.082 0.000 1.091 394 A HN 0.542 nan 8.150 nan 0.000 0.493 395 N N -0.723 117.955 118.700 -0.038 0.000 2.619 395 N HA 0.311 5.049 4.740 -0.004 0.000 0.294 395 N C 0.057 175.659 175.510 0.154 0.000 1.279 395 N CA -0.704 52.396 53.050 0.084 0.000 0.867 395 N CB 0.707 39.260 38.487 0.110 0.000 1.329 395 N HN 0.473 nan 8.380 nan 0.000 0.557 396 K N -0.559 119.921 120.400 0.134 0.000 2.148 396 K HA -0.035 4.283 4.320 -0.004 0.000 0.204 396 K C 1.816 178.492 176.600 0.127 0.000 1.050 396 K CA 0.895 57.253 56.287 0.119 0.000 0.942 396 K CB -0.017 32.539 32.500 0.092 0.000 0.724 396 K HN 0.476 nan 8.250 nan 0.000 0.446 397 R N -0.104 120.506 120.500 0.183 0.000 2.075 397 R HA -0.168 4.170 4.340 -0.004 0.000 0.232 397 R C 2.000 178.399 176.300 0.165 0.000 1.126 397 R CA 1.463 57.712 56.100 0.248 0.000 0.963 397 R CB -0.269 30.267 30.300 0.394 0.000 0.858 397 R HN 0.329 nan 8.270 nan 0.000 0.435 398 W N 1.622 122.730 121.300 -0.321 0.000 2.355 398 W HA -0.241 4.417 4.660 -0.004 0.000 0.309 398 W C 2.242 178.485 176.519 -0.460 0.000 1.206 398 W CA 1.963 58.713 57.345 -0.990 0.000 1.284 398 W CB -0.229 28.641 29.460 -0.984 0.000 1.145 398 W HN 0.206 nan 8.180 nan 0.000 0.502 399 Q N 0.722 120.536 119.800 0.024 0.000 2.170 399 Q HA -0.271 4.066 4.340 -0.004 0.000 0.203 399 Q C 2.277 178.156 176.000 -0.200 0.000 0.976 399 Q CA 2.018 57.763 55.803 -0.098 0.000 0.858 399 Q CB -0.321 28.480 28.738 0.106 0.000 0.907 399 Q HN 0.365 nan 8.270 nan 0.000 0.433 400 K N -0.349 119.986 120.400 -0.107 0.000 2.025 400 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 400 K C 1.964 178.491 176.600 -0.121 0.000 1.049 400 K CA 1.140 57.382 56.287 -0.076 0.000 0.933 400 K CB -0.235 32.267 32.500 0.003 0.000 0.714 400 K HN 0.257 nan 8.250 nan 0.000 0.438 401 A N 1.134 123.872 122.820 -0.138 0.000 1.933 401 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 401 A C 2.129 179.544 177.584 -0.282 0.000 1.175 401 A CA 1.477 53.438 52.037 -0.127 0.000 0.628 401 A CB -0.421 18.604 19.000 0.042 0.000 0.814 401 A HN 0.293 nan 8.150 nan 0.000 0.444 402 M N 0.090 119.361 119.600 -0.548 0.000 2.086 402 M HA -0.124 4.354 4.480 -0.004 0.000 0.261 402 M C 1.694 177.809 176.300 -0.309 0.000 1.067 402 M CA 1.308 56.271 55.300 -0.562 0.000 1.116 402 M CB -1.528 30.513 32.600 -0.931 0.000 1.348 402 M HN 0.420 nan 8.290 nan 0.000 0.407 403 N N 0.475 119.024 118.700 -0.252 0.000 2.223 403 N HA -0.156 4.582 4.740 -0.004 0.000 0.185 403 N C 1.674 177.115 175.510 -0.115 0.000 1.016 403 N CA 1.003 53.958 53.050 -0.158 0.000 0.863 403 N CB -0.294 38.114 38.487 -0.132 0.000 0.983 403 N HN 0.443 nan 8.380 nan 0.000 0.429 404 K N 1.010 121.344 120.400 -0.109 0.000 2.026 404 K HA -0.086 4.232 4.320 -0.004 0.000 0.208 404 K C 2.153 178.714 176.600 -0.065 0.000 1.048 404 K CA 1.015 57.260 56.287 -0.070 0.000 0.929 404 K CB -0.113 32.357 32.500 -0.050 0.000 0.713 404 K HN 0.059 nan 8.250 nan 0.000 0.439 405 M N 0.862 120.411 119.600 -0.084 0.000 2.108 405 M HA -0.191 4.287 4.480 -0.004 0.000 0.261 405 M C 1.818 178.087 176.300 -0.051 0.000 1.066 405 M CA 1.542 56.803 55.300 -0.065 0.000 1.107 405 M CB -0.051 32.496 32.600 -0.088 0.000 1.356 405 M HN 0.193 nan 8.290 nan 0.000 0.406 406 L N -0.048 121.134 121.223 -0.069 0.000 2.027 406 L HA -0.232 4.105 4.340 -0.004 0.000 0.206 406 L C 2.083 178.931 176.870 -0.037 0.000 1.074 406 L CA 1.196 56.008 54.840 -0.046 0.000 0.745 406 L CB -0.985 41.036 42.059 -0.063 0.000 0.898 406 L HN 0.278 nan 8.230 nan 0.000 0.433 407 D N 0.275 120.646 120.400 -0.048 0.000 2.182 407 D HA -0.158 4.480 4.640 -0.004 0.000 0.201 407 D C 2.146 178.426 176.300 -0.033 0.000 0.986 407 D CA 1.484 55.459 54.000 -0.042 0.000 0.847 407 D CB 0.018 40.791 40.800 -0.044 0.000 0.942 407 D HN 0.330 nan 8.370 nan 0.000 0.467 408 A N -0.031 122.772 122.820 -0.027 0.000 2.119 408 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 408 A C 1.410 178.987 177.584 -0.011 0.000 1.153 408 A CA 0.382 52.408 52.037 -0.018 0.000 0.692 408 A CB 0.041 19.034 19.000 -0.013 0.000 0.799 408 A HN 0.157 nan 8.150 nan 0.000 0.458 409 S N -0.829 114.868 115.700 -0.005 0.000 2.525 409 S HA 0.483 4.950 4.470 -0.004 0.000 0.290 409 S C -1.823 172.754 174.600 -0.037 0.000 1.152 409 S CA -1.538 56.674 58.200 0.019 0.000 1.072 409 S CB 1.203 64.445 63.200 0.069 0.000 1.027 409 S HN 0.059 nan 8.310 nan 0.000 0.500 410 P HA -0.026 nan 4.420 nan 0.000 0.219 410 P C -0.034 176.977 177.300 -0.483 0.000 1.146 410 P CA 1.175 64.077 63.100 -0.329 0.000 0.808 410 P CB -0.043 31.375 31.700 -0.470 0.000 0.779 411 Y N -1.757 118.532 120.300 -0.018 0.000 2.457 411 Y HA 0.365 4.913 4.550 -0.004 0.000 0.263 411 Y C 2.153 178.042 175.900 -0.019 0.000 1.164 411 Y CA 0.230 58.313 58.100 -0.028 0.000 1.274 411 Y CB -0.398 38.038 38.460 -0.040 0.000 1.097 411 Y HN -0.074 nan 8.280 nan 0.000 0.523 412 G N -0.593 108.239 108.800 0.052 0.000 3.502 412 G HA2 0.068 4.026 3.960 -0.004 0.000 0.267 412 G HA3 0.068 4.026 3.960 -0.004 0.000 0.267 412 G C 1.349 176.246 174.900 -0.004 0.000 1.090 412 G CA -0.270 44.848 45.100 0.031 0.000 0.795 412 G HN 0.245 nan 8.290 nan 0.000 0.535 413 R N 0.215 120.703 120.500 -0.020 0.000 2.189 413 R HA 0.041 4.379 4.340 -0.004 0.000 0.218 413 R C 0.373 176.661 176.300 -0.019 0.000 1.074 413 R CA 0.886 56.967 56.100 -0.032 0.000 0.991 413 R CB 0.269 30.538 30.300 -0.050 0.000 0.883 413 R HN 0.083 nan 8.270 nan 0.000 0.457 414 D N -0.129 120.270 120.400 -0.002 0.000 2.559 414 D HA 0.139 4.777 4.640 -0.004 0.000 0.234 414 D C -0.690 175.622 176.300 0.019 0.000 1.226 414 D CA 0.185 54.189 54.000 0.006 0.000 0.830 414 D CB 0.889 41.698 40.800 0.014 0.000 1.028 414 D HN -0.081 nan 8.370 nan 0.000 0.492 415 S N 0.601 116.308 115.700 0.011 0.000 2.480 415 S HA 0.367 4.834 4.470 -0.004 0.000 0.286 415 S C 0.143 174.736 174.600 -0.012 0.000 1.180 415 S CA -0.601 57.614 58.200 0.026 0.000 1.075 415 S CB 2.010 65.224 63.200 0.023 0.000 0.996 415 S HN 0.062 nan 8.310 nan 0.000 0.487 416 E N 1.458 121.666 120.200 0.012 0.000 2.222 416 E HA 0.533 4.881 4.350 -0.004 0.000 0.267 416 E C -1.309 175.199 176.600 -0.154 0.000 0.884 416 E CA -0.749 55.575 56.400 -0.127 0.000 0.764 416 E CB 1.946 31.597 29.700 -0.082 0.000 1.169 416 E HN 0.259 nan 8.360 nan 0.000 0.413 417 V N 3.703 123.401 119.914 -0.361 0.000 2.495 417 V HA 0.447 4.564 4.120 -0.004 0.000 0.298 417 V C -1.009 174.857 176.094 -0.380 0.000 1.031 417 V CA -0.681 61.521 62.300 -0.163 0.000 0.871 417 V CB 0.628 32.393 31.823 -0.096 0.000 0.988 417 V HN 0.536 nan 8.190 nan 0.000 0.432 418 F N 5.343 125.419 119.950 0.209 0.000 2.507 418 F HA 0.729 5.254 4.527 -0.004 0.000 0.325 418 F C 0.147 176.062 175.800 0.193 0.000 1.116 418 F CA -0.726 57.386 58.000 0.187 0.000 0.930 418 F CB 1.726 40.850 39.000 0.207 0.000 1.146 418 F HN 0.421 nan 8.300 nan 0.000 0.447 419 I N -0.368 120.373 120.570 0.284 0.000 2.740 419 I HA 0.564 4.732 4.170 -0.004 0.000 0.303 419 I C -0.042 176.168 176.117 0.156 0.000 1.044 419 I CA -1.024 60.392 61.300 0.193 0.000 1.064 419 I CB 1.911 40.006 38.000 0.158 0.000 1.249 419 I HN 0.629 nan 8.210 nan 0.000 0.433 420 N N 1.555 120.351 118.700 0.160 0.000 2.725 420 N HA -0.154 4.584 4.740 -0.004 0.000 0.249 420 N C -0.980 174.580 175.510 0.083 0.000 1.103 420 N CA 0.738 53.908 53.050 0.199 0.000 0.707 420 N CB -1.332 37.239 38.487 0.139 0.000 1.043 420 N HN 0.702 nan 8.380 nan 0.000 0.553 421 C N 0.120 119.399 119.300 -0.035 0.000 2.634 421 C HA 0.562 5.020 4.460 -0.004 0.000 0.313 421 C C 0.553 175.348 174.990 -0.325 0.000 1.198 421 C CA -0.843 58.065 59.018 -0.183 0.000 1.605 421 C CB 1.867 29.461 27.740 -0.243 0.000 2.196 421 C HN 0.504 nan 8.230 nan 0.000 0.486 422 D N 0.483 120.812 120.400 -0.118 0.000 2.627 422 D HA 0.391 5.029 4.640 -0.004 0.000 0.259 422 D C 0.596 176.819 176.300 -0.130 0.000 1.164 422 D CA -0.761 53.011 54.000 -0.380 0.000 1.087 422 D CB 0.259 40.829 40.800 -0.382 0.000 1.217 422 D HN 0.351 nan 8.370 nan 0.000 0.630 423 L N -0.977 120.164 121.223 -0.136 0.000 2.478 423 L HA 0.081 4.419 4.340 -0.004 0.000 0.223 423 L C 1.732 178.651 176.870 0.081 0.000 1.140 423 L CA 0.135 54.926 54.840 -0.081 0.000 0.842 423 L CB -0.209 41.745 42.059 -0.174 0.000 0.953 423 L HN 0.457 nan 8.230 nan 0.000 0.452 424 W N 0.756 121.963 121.300 -0.154 0.000 2.476 424 W HA -0.118 4.539 4.660 -0.004 0.000 0.281 424 W C 2.158 178.574 176.519 -0.173 0.000 1.230 424 W CA 1.147 58.402 57.345 -0.151 0.000 1.287 424 W CB -0.023 29.299 29.460 -0.230 0.000 1.108 424 W HN 0.312 nan 8.180 nan 0.000 0.567 425 H N -1.279 117.707 119.070 -0.140 0.000 2.321 425 H HA -0.204 4.349 4.556 -0.004 0.000 0.300 425 H C 1.990 177.243 175.328 -0.126 0.000 1.087 425 H CA 2.318 58.166 56.048 -0.333 0.000 1.319 425 H CB -0.790 28.635 29.762 -0.561 0.000 1.379 425 H HN -0.001 nan 8.280 nan 0.000 0.501 426 F N 1.595 121.494 119.950 -0.086 0.000 2.171 426 F HA -0.183 4.342 4.527 -0.004 0.000 0.300 426 F C 2.689 178.420 175.800 -0.115 0.000 1.090 426 F CA 1.303 59.244 58.000 -0.099 0.000 1.293 426 F CB -0.085 38.845 39.000 -0.118 0.000 1.013 426 F HN -0.065 nan 8.300 nan 0.000 0.486 427 R N -0.301 120.178 120.500 -0.036 0.000 2.083 427 R HA -0.168 4.169 4.340 -0.004 0.000 0.237 427 R C 2.328 178.522 176.300 -0.177 0.000 1.137 427 R CA 1.928 57.915 56.100 -0.189 0.000 0.951 427 R CB -0.654 29.426 30.300 -0.366 0.000 0.851 427 R HN 0.235 nan 8.270 nan 0.000 0.434 428 S N 0.944 116.554 115.700 -0.150 0.000 2.368 428 S HA -0.097 4.371 4.470 -0.004 0.000 0.225 428 S C 1.890 176.474 174.600 -0.028 0.000 1.030 428 S CA 1.319 59.520 58.200 0.003 0.000 0.999 428 S CB -0.179 63.057 63.200 0.060 0.000 0.844 428 S HN 0.302 nan 8.310 nan 0.000 0.459 429 L N 0.788 121.927 121.223 -0.140 0.000 2.083 429 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 429 L C 2.465 179.158 176.870 -0.294 0.000 1.083 429 L CA 0.784 55.475 54.840 -0.249 0.000 0.752 429 L CB -0.517 41.294 42.059 -0.413 0.000 0.899 429 L HN 0.330 nan 8.230 nan 0.000 0.433 430 M N -1.171 118.185 119.600 -0.407 0.000 2.213 430 M HA -0.157 4.321 4.480 -0.004 0.000 0.263 430 M C 2.267 178.374 176.300 -0.321 0.000 1.062 430 M CA 1.731 56.790 55.300 -0.401 0.000 1.105 430 M CB -1.024 31.305 32.600 -0.452 0.000 1.385 430 M HN 0.123 nan 8.290 nan 0.000 0.417 431 F N 0.710 120.558 119.950 -0.170 0.000 2.163 431 F HA -0.141 4.384 4.527 -0.004 0.000 0.297 431 F C 2.798 178.520 175.800 -0.129 0.000 1.094 431 F CA 1.883 59.791 58.000 -0.152 0.000 1.290 431 F CB -1.257 37.611 39.000 -0.220 0.000 1.017 431 F HN 0.283 nan 8.300 nan 0.000 0.483 432 T N -2.575 112.007 114.554 0.046 0.000 2.976 432 T HA 0.017 4.364 4.350 -0.004 0.000 0.257 432 T C 1.949 176.637 174.700 -0.020 0.000 1.051 432 T CA 0.482 62.581 62.100 -0.002 0.000 1.141 432 T CB -0.031 68.816 68.868 -0.035 0.000 0.881 432 T HN -0.017 nan 8.240 nan 0.000 0.461 433 R N 0.797 121.265 120.500 -0.053 0.000 2.254 433 R HA 0.241 4.579 4.340 -0.004 0.000 0.195 433 R C 0.485 176.758 176.300 -0.045 0.000 0.957 433 R CA 0.029 56.101 56.100 -0.046 0.000 1.024 433 R CB -0.590 29.675 30.300 -0.058 0.000 0.952 433 R HN 0.477 nan 8.270 nan 0.000 0.484 434 Q N 1.423 121.186 119.800 -0.063 0.000 2.423 434 Q HA -0.142 4.196 4.340 -0.004 0.000 0.368 434 Q C -1.975 173.975 176.000 -0.083 0.000 1.371 434 Q CA 0.525 56.290 55.803 -0.064 0.000 1.106 434 Q CB -1.147 27.593 28.738 0.003 0.000 1.263 434 Q HN 0.315 nan 8.270 nan 0.000 0.325 435 P HA 0.051 nan 4.420 nan 0.000 0.273 435 P C 0.560 177.742 177.300 -0.198 0.000 1.250 435 P CA -0.276 62.760 63.100 -0.107 0.000 0.793 435 P CB 0.682 32.354 31.700 -0.047 0.000 1.011 436 D N -0.793 119.440 120.400 -0.279 0.000 2.123 436 D HA 0.015 4.653 4.640 -0.004 0.000 0.200 436 D C 0.381 176.177 176.300 -0.839 0.000 0.976 436 D CA 1.645 55.352 54.000 -0.489 0.000 0.831 436 D CB -0.071 40.512 40.800 -0.362 0.000 0.974 436 D HN 0.314 nan 8.370 nan 0.000 0.469 437 F N -0.813 118.986 119.950 -0.252 0.000 2.643 437 F HA 0.393 4.918 4.527 -0.004 0.000 0.314 437 F C -0.172 175.692 175.800 0.107 0.000 1.096 437 F CA -1.253 56.705 58.000 -0.069 0.000 0.953 437 F CB 1.503 40.496 39.000 -0.011 0.000 1.345 437 F HN -0.339 nan 8.300 nan 0.000 0.468 438 M N 1.955 121.792 119.600 0.396 0.000 2.395 438 M HA 0.724 5.202 4.480 -0.004 0.000 0.307 438 M C -1.805 174.717 176.300 0.370 0.000 1.091 438 M CA -0.563 54.997 55.300 0.434 0.000 0.919 438 M CB 2.459 35.354 32.600 0.492 0.000 1.662 438 M HN 0.471 nan 8.290 nan 0.000 0.440 439 I N 2.689 123.442 120.570 0.305 0.000 2.339 439 I HA 0.816 4.984 4.170 -0.004 0.000 0.290 439 I C 0.315 176.364 176.117 -0.113 0.000 0.994 439 I CA -0.192 61.188 61.300 0.133 0.000 1.191 439 I CB 1.542 39.614 38.000 0.120 0.000 1.343 439 I HN 1.029 nan 8.210 nan 0.000 0.458 440 G N 4.632 113.315 108.800 -0.195 0.000 2.650 440 G HA2 0.357 4.315 3.960 -0.004 0.000 0.310 440 G HA3 0.357 4.315 3.960 -0.004 0.000 0.310 440 G C -1.568 173.158 174.900 -0.289 0.000 1.270 440 G CA -0.599 44.108 45.100 -0.656 0.000 0.810 440 G HN 0.573 nan 8.290 nan 0.000 0.493 441 N N -1.517 117.053 118.700 -0.217 0.000 2.725 441 N HA 0.398 5.135 4.740 -0.004 0.000 0.312 441 N C 1.069 176.494 175.510 -0.142 0.000 1.295 441 N CA 0.106 53.054 53.050 -0.170 0.000 0.914 441 N CB 0.716 39.078 38.487 -0.209 0.000 1.177 441 N HN 0.222 nan 8.380 nan 0.000 0.601 442 S N -1.349 114.141 115.700 -0.349 0.000 2.442 442 S HA -0.085 4.383 4.470 -0.004 0.000 0.236 442 S C 1.100 175.547 174.600 -0.255 0.000 1.007 442 S CA 0.762 58.771 58.200 -0.319 0.000 0.965 442 S CB -0.738 62.224 63.200 -0.396 0.000 0.773 442 S HN 0.483 nan 8.310 nan 0.000 0.504 443 Y N 1.549 121.845 120.300 -0.008 0.000 2.403 443 Y HA 0.017 4.565 4.550 -0.004 0.000 0.291 443 Y C 2.516 178.487 175.900 0.119 0.000 1.143 443 Y CA 0.184 58.352 58.100 0.113 0.000 1.257 443 Y CB -1.159 37.401 38.460 0.167 0.000 0.984 443 Y HN 0.322 nan 8.280 nan 0.000 0.550 444 G N 0.663 109.626 108.800 0.271 0.000 2.509 444 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.218 444 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.218 444 G C 1.717 176.680 174.900 0.106 0.000 1.124 444 G CA 0.823 46.079 45.100 0.260 0.000 0.776 444 G HN 0.537 nan 8.290 nan 0.000 0.547 445 K N -0.351 119.991 120.400 -0.097 0.000 2.147 445 K HA -0.044 4.274 4.320 -0.004 0.000 0.205 445 K C 1.814 178.335 176.600 -0.132 0.000 1.049 445 K CA 1.062 57.231 56.287 -0.196 0.000 0.936 445 K CB -0.471 31.805 32.500 -0.374 0.000 0.722 445 K HN 0.247 nan 8.250 nan 0.000 0.446 446 F N 1.786 121.825 119.950 0.148 0.000 2.259 446 F HA 0.075 4.600 4.527 -0.004 0.000 0.298 446 F C 2.115 177.998 175.800 0.137 0.000 1.088 446 F CA 0.415 58.503 58.000 0.148 0.000 1.358 446 F CB -0.337 38.773 39.000 0.182 0.000 1.040 446 F HN -0.088 nan 8.300 nan 0.000 0.505 447 I N -0.454 120.282 120.570 0.276 0.000 2.286 447 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 447 I C 2.554 178.713 176.117 0.071 0.000 1.104 447 I CA 1.058 62.453 61.300 0.157 0.000 1.397 447 I CB -0.536 37.569 38.000 0.175 0.000 1.072 447 I HN 0.163 nan 8.210 nan 0.000 0.417 448 Q N 1.311 121.163 119.800 0.086 0.000 2.061 448 Q HA -0.273 4.064 4.340 -0.004 0.000 0.204 448 Q C 2.504 178.538 176.000 0.057 0.000 0.984 448 Q CA 1.648 57.479 55.803 0.046 0.000 0.846 448 Q CB -0.131 28.637 28.738 0.049 0.000 0.902 448 Q HN 0.264 nan 8.270 nan 0.000 0.421 449 R N 0.447 121.005 120.500 0.096 0.000 2.083 449 R HA -0.175 4.163 4.340 -0.004 0.000 0.237 449 R C 1.422 177.817 176.300 0.159 0.000 1.137 449 R CA 2.116 58.287 56.100 0.118 0.000 0.951 449 R CB -0.537 29.860 30.300 0.161 0.000 0.851 449 R HN 0.405 nan 8.270 nan 0.000 0.434 450 D N -0.268 120.258 120.400 0.210 0.000 2.104 450 D HA -0.138 4.500 4.640 -0.004 0.000 0.194 450 D C 1.892 178.424 176.300 0.387 0.000 0.994 450 D CA 2.314 56.524 54.000 0.351 0.000 0.830 450 D CB -0.490 40.533 40.800 0.372 0.000 0.959 450 D HN 0.496 nan 8.370 nan 0.000 0.452 451 T N -0.619 113.969 114.554 0.056 0.000 2.821 451 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 451 T C 2.012 176.834 174.700 0.204 0.000 1.046 451 T CA 0.627 62.702 62.100 -0.041 0.000 1.139 451 T CB -0.497 68.176 68.868 -0.325 0.000 0.871 451 T HN 0.068 nan 8.240 nan 0.000 0.454 452 L N 1.734 123.043 121.223 0.145 0.000 2.131 452 L HA 0.299 4.637 4.340 -0.004 0.000 0.210 452 L C 2.701 179.678 176.870 0.178 0.000 1.092 452 L CA 1.543 56.467 54.840 0.140 0.000 0.759 452 L CB -1.107 40.999 42.059 0.078 0.000 0.903 452 L HN 0.359 nan 8.230 nan 0.000 0.435 453 A N -0.809 122.129 122.820 0.196 0.000 2.066 453 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 453 A C 2.414 180.144 177.584 0.243 0.000 1.157 453 A CA 1.505 53.604 52.037 0.103 0.000 0.670 453 A CB -0.551 18.380 19.000 -0.115 0.000 0.804 453 A HN 0.517 nan 8.150 nan 0.000 0.453 454 K N -0.897 119.783 120.400 0.467 0.000 2.097 454 K HA 0.138 4.456 4.320 -0.004 0.000 0.205 454 K C 0.691 177.520 176.600 0.381 0.000 1.050 454 K CA 1.102 57.631 56.287 0.403 0.000 0.938 454 K CB -0.125 32.535 32.500 0.267 0.000 0.718 454 K HN 0.544 nan 8.250 nan 0.000 0.442 455 G N -0.585 108.490 108.800 0.458 0.000 2.358 455 G HA2 0.029 3.987 3.960 -0.004 0.000 0.301 455 G HA3 0.029 3.987 3.960 -0.004 0.000 0.301 455 G C -0.760 174.274 174.900 0.223 0.000 1.539 455 G CA -0.674 44.659 45.100 0.388 0.000 0.893 455 G HN -0.022 nan 8.290 nan 0.000 0.636 456 K N 0.082 120.526 120.400 0.072 0.000 2.152 456 K HA -0.043 4.275 4.320 -0.004 0.000 0.206 456 K C 2.659 179.184 176.600 -0.125 0.000 1.048 456 K CA 1.669 57.947 56.287 -0.014 0.000 0.933 456 K CB -0.048 32.436 32.500 -0.028 0.000 0.721 456 K HN 0.568 nan 8.250 nan 0.000 0.447 457 A N 0.218 122.859 122.820 -0.299 0.000 2.121 457 A HA -0.074 4.244 4.320 -0.004 0.000 0.218 457 A C 1.335 178.513 177.584 -0.677 0.000 1.154 457 A CA 1.040 52.745 52.037 -0.554 0.000 0.679 457 A CB -0.335 18.169 19.000 -0.827 0.000 0.795 457 A HN 0.215 nan 8.150 nan 0.000 0.458 458 F N -0.276 119.673 119.950 -0.002 0.000 2.721 458 F HA 0.239 4.764 4.527 -0.004 0.000 0.301 458 F C 0.864 176.627 175.800 -0.063 0.000 1.096 458 F CA -0.504 57.492 58.000 -0.007 0.000 1.308 458 F CB 0.030 39.079 39.000 0.081 0.000 1.086 458 F HN 0.207 nan 8.300 nan 0.000 0.587 459 E N 1.771 121.987 120.200 0.027 0.000 2.415 459 E HA 0.160 4.508 4.350 -0.004 0.000 0.263 459 E C -0.800 175.735 176.600 -0.109 0.000 0.995 459 E CA -0.056 56.330 56.400 -0.022 0.000 0.915 459 E CB 0.796 30.480 29.700 -0.026 0.000 0.951 459 E HN -0.086 nan 8.360 nan 0.000 0.449 460 V N 7.839 127.684 119.914 -0.115 0.000 2.294 460 V HA 0.257 4.375 4.120 -0.004 0.000 0.272 460 V C -2.200 173.853 176.094 -0.069 0.000 1.027 460 V CA -1.874 60.336 62.300 -0.151 0.000 0.823 460 V CB 0.999 32.743 31.823 -0.133 0.000 1.030 460 V HN 0.725 nan 8.190 nan 0.000 0.457 461 P HA 0.166 nan 4.420 nan 0.000 0.271 461 P C -0.504 176.923 177.300 0.212 0.000 1.216 461 P CA -0.356 62.796 63.100 0.087 0.000 0.776 461 P CB 0.720 32.523 31.700 0.171 0.000 0.881 462 L N 4.490 125.816 121.223 0.173 0.000 2.326 462 L HA 0.373 4.711 4.340 -0.004 0.000 0.278 462 L C -0.677 176.296 176.870 0.172 0.000 1.092 462 L CA 0.049 54.996 54.840 0.178 0.000 0.810 462 L CB -0.008 42.115 42.059 0.107 0.000 1.153 462 L HN 0.246 nan 8.230 nan 0.000 0.439 463 I N 5.482 126.159 120.570 0.178 0.000 2.362 463 I HA 0.386 4.553 4.170 -0.004 0.000 0.289 463 I C -0.017 176.143 176.117 0.073 0.000 0.994 463 I CA -0.623 60.745 61.300 0.114 0.000 1.158 463 I CB 1.082 39.156 38.000 0.123 0.000 1.315 463 I HN 0.533 nan 8.210 nan 0.000 0.451 464 R N 7.213 127.739 120.500 0.045 0.000 2.220 464 R HA 0.588 4.926 4.340 -0.004 0.000 0.340 464 R C -1.191 175.150 176.300 0.068 0.000 1.076 464 R CA -0.155 55.959 56.100 0.023 0.000 0.920 464 R CB 0.405 30.705 30.300 -0.001 0.000 1.062 464 R HN 0.515 nan 8.270 nan 0.000 0.469 465 L N 2.630 123.901 121.223 0.080 0.000 2.528 465 L HA 0.618 4.956 4.340 -0.004 0.000 0.267 465 L C 0.307 177.197 176.870 0.033 0.000 0.961 465 L CA -0.512 54.429 54.840 0.168 0.000 0.866 465 L CB 2.133 44.343 42.059 0.253 0.000 1.248 465 L HN 0.895 nan 8.230 nan 0.000 0.404 466 G N 2.363 111.132 108.800 -0.051 0.000 2.288 466 G HA2 0.172 4.130 3.960 -0.004 0.000 0.227 466 G HA3 0.172 4.130 3.960 -0.004 0.000 0.227 466 G C -2.178 172.599 174.900 -0.206 0.000 1.339 466 G CA -0.424 44.472 45.100 -0.338 0.000 1.057 466 G HN 0.418 nan 8.290 nan 0.000 0.470 467 F N 1.818 121.546 119.950 -0.369 0.000 2.635 467 F HA 0.721 5.245 4.527 -0.004 0.000 0.314 467 F C -2.505 173.052 175.800 -0.405 0.000 1.119 467 F CA -1.562 56.151 58.000 -0.478 0.000 1.000 467 F CB 2.570 41.299 39.000 -0.452 0.000 1.278 467 F HN 0.498 nan 8.300 nan 0.000 0.446 468 P HA 0.427 nan 4.420 nan 0.000 0.284 468 P C -1.411 175.204 177.300 -1.142 0.000 1.258 468 P CA -0.429 61.478 63.100 -1.988 0.000 0.824 468 P CB 2.183 32.100 31.700 -2.971 0.000 1.038 469 L N 2.750 123.648 121.223 -0.542 0.000 2.337 469 L HA 0.340 4.678 4.340 -0.004 0.000 0.269 469 L C 0.246 176.980 176.870 -0.226 0.000 1.018 469 L CA -0.404 54.231 54.840 -0.341 0.000 0.876 469 L CB 0.410 42.368 42.059 -0.169 0.000 1.236 469 L HN 0.257 nan 8.230 nan 0.000 0.436 470 F N 0.528 120.324 119.950 -0.258 0.000 2.720 470 F HA 0.081 4.606 4.527 -0.004 0.000 0.301 470 F C 1.549 177.268 175.800 -0.135 0.000 1.103 470 F CA -0.359 57.504 58.000 -0.228 0.000 1.291 470 F CB 0.221 39.056 39.000 -0.276 0.000 1.086 470 F HN 0.527 nan 8.300 nan 0.000 0.592 471 D N -1.310 119.125 120.400 0.059 0.000 2.469 471 D HA 0.132 4.770 4.640 -0.004 0.000 0.215 471 D C 0.556 176.868 176.300 0.019 0.000 1.154 471 D CA 0.185 54.203 54.000 0.029 0.000 0.832 471 D CB 0.440 41.223 40.800 -0.028 0.000 1.008 471 D HN -0.093 nan 8.370 nan 0.000 0.506 472 R N -0.149 120.375 120.500 0.040 0.000 2.837 472 R HA 0.452 4.790 4.340 -0.004 0.000 0.271 472 R C -0.666 175.719 176.300 0.142 0.000 0.993 472 R CA -0.565 55.560 56.100 0.041 0.000 0.931 472 R CB 1.175 31.478 30.300 0.004 0.000 1.206 472 R HN 0.207 nan 8.270 nan 0.000 0.474 473 H N 1.101 120.091 119.070 -0.135 0.000 2.499 473 H HA 0.262 4.816 4.556 -0.004 0.000 0.340 473 H C -0.140 175.035 175.328 -0.255 0.000 1.148 473 H CA -0.578 55.276 56.048 -0.323 0.000 1.215 473 H CB 1.203 30.718 29.762 -0.411 0.000 1.529 473 H HN 0.618 nan 8.280 nan 0.000 0.510 474 H N 1.098 120.251 119.070 0.138 0.000 3.080 474 H HA -0.168 4.386 4.556 -0.004 0.000 0.254 474 H C 1.181 176.415 175.328 -0.156 0.000 1.179 474 H CA 0.662 56.677 56.048 -0.056 0.000 1.144 474 H CB -1.466 28.285 29.762 -0.018 0.000 1.261 474 H HN 0.641 nan 8.280 nan 0.000 0.333 475 L N 0.790 122.015 121.223 0.003 0.000 2.291 475 L HA -0.107 4.231 4.340 -0.004 0.000 0.214 475 L C 2.805 179.712 176.870 0.061 0.000 1.120 475 L CA 1.407 56.273 54.840 0.043 0.000 0.799 475 L CB -0.501 41.600 42.059 0.071 0.000 0.925 475 L HN 0.492 nan 8.230 nan 0.000 0.446 476 H N 0.422 119.445 119.070 -0.077 0.000 2.518 476 H HA -0.103 4.450 4.556 -0.004 0.000 0.289 476 H C 1.695 177.136 175.328 0.188 0.000 1.051 476 H CA 0.716 56.724 56.048 -0.068 0.000 1.280 476 H CB -0.293 29.302 29.762 -0.277 0.000 1.380 476 H HN 0.377 nan 8.280 nan 0.000 0.566 477 R N 0.729 121.006 120.500 -0.372 0.000 2.236 477 R HA 0.051 4.389 4.340 -0.004 0.000 0.208 477 R C 0.775 177.091 176.300 0.028 0.000 1.036 477 R CA 0.047 56.058 56.100 -0.148 0.000 1.001 477 R CB 0.181 30.362 30.300 -0.198 0.000 0.896 477 R HN 0.514 nan 8.270 nan 0.000 0.464 478 Q N 0.389 120.251 119.800 0.102 0.000 2.584 478 Q HA 0.076 4.413 4.340 -0.004 0.000 0.218 478 Q C -0.356 175.610 176.000 -0.056 0.000 1.079 478 Q CA 0.523 56.340 55.803 0.023 0.000 1.008 478 Q CB 0.736 29.456 28.738 -0.030 0.000 1.267 478 Q HN -0.062 nan 8.270 nan 0.000 0.586 479 T N 0.103 114.557 114.554 -0.167 0.000 2.829 479 T HA 0.318 4.666 4.350 -0.004 0.000 0.280 479 T C 0.395 174.907 174.700 -0.313 0.000 0.999 479 T CA -0.559 61.410 62.100 -0.218 0.000 0.983 479 T CB 1.421 70.227 68.868 -0.104 0.000 0.968 479 T HN 0.790 nan 8.240 nan 0.000 0.446 480 T N -2.151 112.173 114.554 -0.382 0.000 3.004 480 T HA 0.241 4.589 4.350 -0.004 0.000 0.266 480 T C -0.083 174.674 174.700 0.095 0.000 0.986 480 T CA -0.372 61.595 62.100 -0.222 0.000 0.902 480 T CB 0.201 68.882 68.868 -0.311 0.000 1.118 480 T HN 0.411 nan 8.240 nan 0.000 0.522 481 W N 1.634 122.833 121.300 -0.169 0.000 2.576 481 W HA 0.721 5.379 4.660 -0.004 0.000 0.360 481 W C 1.084 177.491 176.519 -0.187 0.000 1.109 481 W CA -0.222 57.021 57.345 -0.171 0.000 1.237 481 W CB 0.456 29.817 29.460 -0.165 0.000 1.369 481 W HN 0.612 nan 8.180 nan 0.000 0.609 482 G N 0.282 109.070 108.800 -0.020 0.000 2.782 482 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.228 482 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.228 482 G C -0.048 174.751 174.900 -0.168 0.000 1.372 482 G CA 0.030 45.014 45.100 -0.193 0.000 0.862 482 G HN 0.459 nan 8.290 nan 0.000 0.547 483 Y N 0.133 120.399 120.300 -0.057 0.000 2.200 483 Y HA 0.009 4.557 4.550 -0.004 0.000 0.290 483 Y C 2.822 178.698 175.900 -0.041 0.000 1.137 483 Y CA 1.948 60.012 58.100 -0.060 0.000 1.163 483 Y CB -0.524 37.914 38.460 -0.036 0.000 0.988 483 Y HN 0.812 nan 8.280 nan 0.000 0.518 484 E N -0.125 120.139 120.200 0.106 0.000 2.058 484 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 484 E C 2.535 179.146 176.600 0.020 0.000 0.997 484 E CA 1.336 57.769 56.400 0.055 0.000 0.801 484 E CB -0.553 29.166 29.700 0.031 0.000 0.746 484 E HN 0.472 nan 8.360 nan 0.000 0.450 485 G N 0.135 108.933 108.800 -0.003 0.000 2.448 485 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.218 485 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.218 485 G C 1.584 176.473 174.900 -0.018 0.000 1.135 485 G CA 0.671 45.751 45.100 -0.033 0.000 0.784 485 G HN 0.402 nan 8.290 nan 0.000 0.543 486 A N 0.656 123.455 122.820 -0.035 0.000 1.969 486 A HA 0.122 4.440 4.320 -0.004 0.000 0.218 486 A C 2.406 180.060 177.584 0.117 0.000 1.169 486 A CA 1.432 53.444 52.037 -0.042 0.000 0.635 486 A CB -0.312 18.550 19.000 -0.231 0.000 0.810 486 A HN 0.369 nan 8.150 nan 0.000 0.445 487 M N -0.435 119.215 119.600 0.083 0.000 2.108 487 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 487 M C 2.192 178.527 176.300 0.059 0.000 1.066 487 M CA 1.955 57.303 55.300 0.079 0.000 1.107 487 M CB -0.534 32.099 32.600 0.055 0.000 1.356 487 M HN 0.591 nan 8.290 nan 0.000 0.406 488 N N 1.229 119.948 118.700 0.031 0.000 2.069 488 N HA -0.134 4.604 4.740 -0.004 0.000 0.191 488 N C 1.348 176.873 175.510 0.025 0.000 1.031 488 N CA 1.713 54.767 53.050 0.007 0.000 0.852 488 N CB -0.289 38.176 38.487 -0.038 0.000 1.018 488 N HN 0.325 nan 8.380 nan 0.000 0.423 489 I N -0.356 120.252 120.570 0.064 0.000 2.179 489 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 489 I C 2.127 178.289 176.117 0.075 0.000 1.088 489 I CA 0.763 62.120 61.300 0.096 0.000 1.357 489 I CB -0.315 37.817 38.000 0.220 0.000 1.051 489 I HN 0.021 nan 8.210 nan 0.000 0.409 490 V N 0.568 120.561 119.914 0.132 0.000 2.255 490 V HA -0.319 3.798 4.120 -0.004 0.000 0.247 490 V C 2.524 178.629 176.094 0.017 0.000 1.051 490 V CA 2.626 64.960 62.300 0.056 0.000 1.018 490 V CB -1.008 30.876 31.823 0.102 0.000 0.641 490 V HN 0.479 nan 8.190 nan 0.000 0.445 491 T N -0.575 113.994 114.554 0.024 0.000 2.720 491 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 491 T C 1.937 176.623 174.700 -0.023 0.000 1.037 491 T CA 2.126 64.227 62.100 0.001 0.000 1.144 491 T CB -0.434 68.437 68.868 0.005 0.000 0.864 491 T HN 0.561 nan 8.240 nan 0.000 0.444 492 T N 2.386 116.927 114.554 -0.021 0.000 2.746 492 T HA 0.033 4.381 4.350 -0.004 0.000 0.267 492 T C 1.987 176.643 174.700 -0.073 0.000 1.039 492 T CA 0.914 62.991 62.100 -0.038 0.000 1.142 492 T CB -0.432 68.423 68.868 -0.022 0.000 0.866 492 T HN 0.258 nan 8.240 nan 0.000 0.444 493 L N 0.428 121.603 121.223 -0.080 0.000 2.005 493 L HA -0.038 4.300 4.340 -0.004 0.000 0.207 493 L C 2.728 179.530 176.870 -0.114 0.000 1.072 493 L CA 0.886 55.658 54.840 -0.114 0.000 0.744 493 L CB -0.826 41.149 42.059 -0.140 0.000 0.895 493 L HN 0.123 nan 8.230 nan 0.000 0.433 494 V N 0.613 120.489 119.914 -0.063 0.000 2.332 494 V HA -0.273 3.845 4.120 -0.004 0.000 0.248 494 V C 2.231 178.243 176.094 -0.137 0.000 1.055 494 V CA 2.128 64.397 62.300 -0.051 0.000 1.038 494 V CB -0.425 31.405 31.823 0.012 0.000 0.651 494 V HN 0.513 nan 8.190 nan 0.000 0.450 495 N N 0.415 119.042 118.700 -0.121 0.000 2.331 495 N HA -0.011 4.727 4.740 -0.004 0.000 0.180 495 N C 1.778 177.199 175.510 -0.150 0.000 1.019 495 N CA 1.412 54.380 53.050 -0.136 0.000 0.881 495 N CB -0.454 37.979 38.487 -0.090 0.000 0.972 495 N HN 0.600 nan 8.380 nan 0.000 0.435 496 A N 0.745 123.456 122.820 -0.181 0.000 1.877 496 A HA -0.083 4.235 4.320 -0.004 0.000 0.216 496 A C 2.462 179.884 177.584 -0.269 0.000 1.186 496 A CA 1.241 53.139 52.037 -0.232 0.000 0.620 496 A CB -0.829 17.938 19.000 -0.389 0.000 0.822 496 A HN 0.076 nan 8.150 nan 0.000 0.443 497 V N 0.274 119.971 119.914 -0.362 0.000 2.282 497 V HA -0.298 3.820 4.120 -0.004 0.000 0.249 497 V C 2.576 178.591 176.094 -0.133 0.000 1.057 497 V CA 2.173 64.391 62.300 -0.137 0.000 1.032 497 V CB -0.774 31.004 31.823 -0.075 0.000 0.645 497 V HN 0.577 nan 8.190 nan 0.000 0.447 498 L N -0.356 120.691 121.223 -0.293 0.000 2.109 498 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 498 L C 2.584 179.334 176.870 -0.200 0.000 1.086 498 L CA 1.762 56.366 54.840 -0.393 0.000 0.760 498 L CB -0.590 41.187 42.059 -0.470 0.000 0.910 498 L HN 0.454 nan 8.230 nan 0.000 0.437 499 E N 0.932 121.064 120.200 -0.114 0.000 2.106 499 E HA -0.286 4.062 4.350 -0.004 0.000 0.192 499 E C 2.131 178.739 176.600 0.013 0.000 0.984 499 E CA 1.278 57.654 56.400 -0.041 0.000 0.806 499 E CB 0.197 29.885 29.700 -0.020 0.000 0.750 499 E HN 0.163 nan 8.360 nan 0.000 0.458 500 K N 0.668 121.108 120.400 0.067 0.000 2.062 500 K HA -0.127 4.191 4.320 -0.004 0.000 0.205 500 K C 2.090 178.714 176.600 0.041 0.000 1.051 500 K CA 0.908 57.254 56.287 0.098 0.000 0.941 500 K CB -0.530 32.116 32.500 0.243 0.000 0.719 500 K HN 0.200 nan 8.250 nan 0.000 0.440 501 L N 1.144 122.371 121.223 0.006 0.000 2.046 501 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 501 L C 1.359 178.234 176.870 0.009 0.000 1.077 501 L CA 2.019 56.848 54.840 -0.019 0.000 0.747 501 L CB -0.783 41.213 42.059 -0.104 0.000 0.896 501 L HN 0.209 nan 8.230 nan 0.000 0.432 502 D N -1.087 119.317 120.400 0.005 0.000 2.123 502 D HA -0.204 4.434 4.640 -0.004 0.000 0.196 502 D C 2.409 178.818 176.300 0.182 0.000 0.992 502 D CA 1.518 55.603 54.000 0.143 0.000 0.833 502 D CB -0.192 40.656 40.800 0.079 0.000 0.954 502 D HN 0.427 nan 8.370 nan 0.000 0.455 503 S N 0.053 115.800 115.700 0.079 0.000 2.368 503 S HA -0.154 4.314 4.470 -0.004 0.000 0.225 503 S C 1.382 175.978 174.600 -0.007 0.000 1.030 503 S CA 1.278 59.500 58.200 0.037 0.000 0.999 503 S CB -0.126 63.088 63.200 0.023 0.000 0.844 503 S HN 0.073 nan 8.310 nan 0.000 0.459 504 D N 0.687 121.083 120.400 -0.007 0.000 2.219 504 D HA -0.031 4.607 4.640 -0.004 0.000 0.205 504 D C 1.722 177.983 176.300 -0.066 0.000 0.970 504 D CA 1.599 55.576 54.000 -0.038 0.000 0.851 504 D CB -0.447 40.333 40.800 -0.033 0.000 0.943 504 D HN 0.673 nan 8.370 nan 0.000 0.488 505 T N -2.103 112.428 114.554 -0.039 0.000 3.223 505 T HA 0.121 4.469 4.350 -0.004 0.000 0.259 505 T C 1.151 175.712 174.700 -0.231 0.000 1.015 505 T CA -0.084 61.960 62.100 -0.093 0.000 0.908 505 T CB -0.118 68.749 68.868 -0.001 0.000 1.054 505 T HN -0.028 nan 8.240 nan 0.000 0.567 506 S N -0.205 115.304 115.700 -0.319 0.000 2.572 506 S HA 0.201 4.669 4.470 -0.004 0.000 0.228 506 S C 0.528 174.858 174.600 -0.451 0.000 0.963 506 S CA -0.668 57.123 58.200 -0.681 0.000 0.939 506 S CB -0.233 62.706 63.200 -0.436 0.000 0.804 506 S HN 0.605 nan 8.310 nan 0.000 0.480 507 Q N 1.892 121.520 119.800 -0.287 0.000 2.361 507 Q HA 0.340 4.678 4.340 -0.004 0.000 0.250 507 Q C -0.641 175.259 176.000 -0.166 0.000 1.023 507 Q CA -0.743 54.951 55.803 -0.182 0.000 0.915 507 Q CB 0.416 29.087 28.738 -0.113 0.000 1.238 507 Q HN 0.487 nan 8.270 nan 0.000 0.451 508 L N 5.168 126.296 121.223 -0.159 0.000 2.628 508 L HA 0.072 4.410 4.340 -0.004 0.000 0.274 508 L C 1.145 177.982 176.870 -0.054 0.000 1.209 508 L CA 2.290 57.063 54.840 -0.111 0.000 0.930 508 L CB 0.085 42.092 42.059 -0.086 0.000 1.183 508 L HN 0.928 nan 8.230 nan 0.000 0.492 509 G N 1.874 110.659 108.800 -0.025 0.000 2.205 509 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.261 509 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.261 509 G C 0.810 175.733 174.900 0.038 0.000 0.980 509 G CA 0.604 45.712 45.100 0.013 0.000 0.632 509 G HN 0.631 nan 8.290 nan 0.000 0.533 510 K N -1.264 119.150 120.400 0.023 0.000 2.378 510 K HA 0.351 4.669 4.320 -0.004 0.000 0.222 510 K C 2.354 179.010 176.600 0.094 0.000 1.178 510 K CA 1.545 57.865 56.287 0.055 0.000 0.827 510 K CB -0.565 31.944 32.500 0.014 0.000 1.412 510 K HN 0.907 nan 8.250 nan 0.000 0.443 511 T N 0.193 114.714 114.554 -0.054 0.000 3.044 511 T HA 0.020 4.368 4.350 -0.004 0.000 0.260 511 T C 0.865 175.294 174.700 -0.451 0.000 1.019 511 T CA 0.469 62.422 62.100 -0.245 0.000 0.921 511 T CB -0.164 68.587 68.868 -0.195 0.000 1.053 511 T HN 0.337 nan 8.240 nan 0.000 0.533 512 D N 1.310 121.569 120.400 -0.235 0.000 2.336 512 D HA -0.076 4.562 4.640 -0.004 0.000 0.229 512 D C 1.495 177.770 176.300 -0.041 0.000 1.061 512 D CA -0.285 53.616 54.000 -0.164 0.000 0.875 512 D CB -0.751 39.929 40.800 -0.201 0.000 0.904 512 D HN 0.660 nan 8.370 nan 0.000 0.525 513 Y N -0.582 119.754 120.300 0.060 0.000 2.315 513 Y HA 0.025 4.572 4.550 -0.004 0.000 0.288 513 Y C 1.826 177.782 175.900 0.093 0.000 1.154 513 Y CA 0.802 58.942 58.100 0.066 0.000 1.229 513 Y CB -0.755 37.732 38.460 0.044 0.000 0.980 513 Y HN 0.000 nan 8.280 nan 0.000 0.540 514 S N -0.512 115.019 115.700 -0.281 0.000 2.561 514 S HA 0.188 4.655 4.470 -0.004 0.000 0.245 514 S C -0.326 174.298 174.600 0.040 0.000 1.001 514 S CA -0.718 57.445 58.200 -0.062 0.000 1.002 514 S CB -0.972 62.145 63.200 -0.138 0.000 0.805 514 S HN 0.377 nan 8.310 nan 0.000 0.458 515 F N 3.214 123.101 119.950 -0.106 0.000 2.660 515 F HA 0.366 4.891 4.527 -0.004 0.000 0.342 515 F C -0.329 175.453 175.800 -0.029 0.000 1.195 515 F CA -1.762 56.193 58.000 -0.075 0.000 1.300 515 F CB -0.749 38.207 39.000 -0.072 0.000 1.616 515 F HN 0.036 nan 8.300 nan 0.000 0.592 516 D N 2.344 122.711 120.400 -0.055 0.000 2.455 516 D HA -0.039 4.598 4.640 -0.004 0.000 0.241 516 D C 1.492 177.683 176.300 -0.182 0.000 1.138 516 D CA 0.091 54.053 54.000 -0.063 0.000 0.877 516 D CB 1.083 41.893 40.800 0.017 0.000 1.187 516 D HN 0.368 nan 8.370 nan 0.000 0.451 517 L N 3.386 124.530 121.223 -0.131 0.000 2.017 517 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 517 L C 0.239 177.049 176.870 -0.101 0.000 1.073 517 L CA 1.593 56.349 54.840 -0.141 0.000 0.745 517 L CB 0.211 42.226 42.059 -0.073 0.000 0.894 517 L HN 0.227 nan 8.230 nan 0.000 0.432 518 V N 1.779 121.668 119.914 -0.042 0.000 2.398 518 V HA 0.475 4.593 4.120 -0.004 0.000 0.286 518 V C 0.145 176.268 176.094 0.048 0.000 1.026 518 V CA -0.661 61.636 62.300 -0.004 0.000 0.868 518 V CB 1.210 33.041 31.823 0.014 0.000 0.982 518 V HN 0.282 nan 8.190 nan 0.000 0.443 519 R N 0.000 120.539 120.500 0.066 0.000 2.786 519 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 519 R CA 0.000 56.226 56.100 0.211 0.000 0.921 519 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 519 R HN 0.000 nan 8.270 nan 0.000 0.535