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 3n9q_1_A DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTHEDXXX XXXXXXXXXX XXXXXXXXXX XXXKKNDFQW DATA SEQUENCE IGCDSCQTWY HFLCSGLEQF EYYLYEKFFC PKCVPHTGHS IRYKVVAPHR DATA SEQUENCE YRWYSPNEKH LGIEVGSKTW IEDFITRENT VPSPTDDEVC IVEDGYEFRR DATA SEQUENCE EFEKLGGADN WGKVFMVKDM DGLNMTMPKP GFDLEDVVKI MGSDYEVDTI DATA SEQUENCE DVYNQSTYSM KLDTFRKLFR DTKNRPLLYN FLSLEFSDNN EMKEIAKPPR DATA SEQUENCE FVQEISMVNR LWPDVSGAEY IKLLQREEYL PEDQRPKVEQ FCLAGMAGSY DATA SEQUENCE TDFHVDFGGS SVYYHILKGE KIFYIAAPTE QNFAAYQAHE TSPDTTTWFG DATA SEQUENCE DIANGAVKRV VIKEGQTLLI PAGWIHAVLT PVDSLVFGGN FLHLGNLEMQ DATA SEQUENCE MRVYHLENAI RKEIRSEEKF YFPNFELLHW MYMRNVLLEK ITEANQEGSD DATA SEQUENCE MREQEKNIWT ASQIMKAEME RWMDRELRLG PEXXXILPTD DKNKIMISVR DATA SEQUENCE KQIEIQTKIQ NAK 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 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 177.259 177.300 -0.069 0.000 1.155 192 P CA 0.000 62.941 63.100 -0.264 0.000 0.800 192 P CB 0.000 31.281 31.700 -0.699 0.000 0.726 193 K N 1.615 122.036 120.400 0.035 0.000 2.368 193 K HA 0.124 4.433 4.320 -0.020 0.000 0.282 193 K C 1.184 177.918 176.600 0.223 0.000 1.035 193 K CA -0.510 55.834 56.287 0.095 0.000 0.973 193 K CB 1.290 33.817 32.500 0.045 0.000 0.957 193 K HN 0.318 nan 8.250 nan 0.000 0.474 194 E N 1.309 121.621 120.200 0.188 0.000 2.219 194 E HA -0.186 4.153 4.350 -0.020 0.000 0.198 194 E C 1.435 178.095 176.600 0.101 0.000 0.998 194 E CA 1.326 57.831 56.400 0.174 0.000 0.818 194 E CB -0.013 29.748 29.700 0.102 0.000 0.741 194 E HN 0.535 nan 8.360 nan 0.000 0.477 195 S N 1.349 117.105 115.700 0.094 0.000 2.387 195 S HA -0.162 4.296 4.470 -0.020 0.000 0.230 195 S C 1.054 175.710 174.600 0.094 0.000 1.035 195 S CA 1.288 59.544 58.200 0.094 0.000 1.014 195 S CB -0.145 63.115 63.200 0.099 0.000 0.836 195 S HN 0.221 nan 8.310 nan 0.000 0.466 196 D N 0.808 121.241 120.400 0.054 0.000 2.352 196 D HA 0.095 4.724 4.640 -0.020 0.000 0.236 196 D C 0.502 176.770 176.300 -0.053 0.000 1.148 196 D CA 0.180 54.128 54.000 -0.087 0.000 0.844 196 D CB -0.110 40.637 40.800 -0.088 0.000 0.933 196 D HN 0.266 nan 8.370 nan 0.000 0.507 197 R N 0.616 121.031 120.500 -0.142 0.000 2.312 197 R HA 0.293 4.621 4.340 -0.020 0.000 0.311 197 R C -0.530 175.690 176.300 -0.133 0.000 1.004 197 R CA -0.601 55.249 56.100 -0.417 0.000 0.902 197 R CB 1.084 30.997 30.300 -0.645 0.000 1.073 197 R HN 0.070 nan 8.270 nan 0.000 0.457 198 C N 4.015 123.258 119.300 -0.095 0.000 2.632 198 C HA 0.278 4.726 4.460 -0.020 0.000 0.415 198 C C 1.703 176.548 174.990 -0.241 0.000 1.332 198 C CA -0.201 58.699 59.018 -0.197 0.000 1.874 198 C CB -0.442 26.924 27.740 -0.623 0.000 2.596 198 C HN 0.983 nan 8.230 nan 0.000 0.590 199 G N 5.197 113.736 108.800 -0.434 0.000 3.337 199 G HA2 0.336 4.284 3.960 -0.020 0.000 0.226 199 G HA3 0.336 4.284 3.960 -0.020 0.000 0.226 199 G C 0.902 175.828 174.900 0.042 0.000 1.295 199 G CA 0.534 45.451 45.100 -0.305 0.000 1.427 199 G HN 1.142 nan 8.290 nan 0.000 0.535 200 G N -0.650 108.170 108.800 0.034 0.000 2.751 200 G HA2 0.097 4.045 3.960 -0.020 0.000 0.187 200 G HA3 0.097 4.045 3.960 -0.020 0.000 0.187 200 G C 1.462 176.418 174.900 0.094 0.000 1.733 200 G CA 1.542 46.720 45.100 0.131 0.000 0.898 200 G HN 1.162 nan 8.290 nan 0.000 0.408 201 C N -1.819 117.513 119.300 0.053 0.000 5.812 201 C HA -0.162 4.287 4.460 -0.020 0.000 0.308 201 C C 2.079 177.070 174.990 0.001 0.000 2.271 201 C CA 0.832 59.870 59.018 0.033 0.000 2.025 201 C CB -1.701 26.094 27.740 0.092 0.000 3.036 201 C HN 2.594 nan 8.230 nan 0.000 0.372 202 G N 2.101 110.881 108.800 -0.034 0.000 2.425 202 G HA2 -0.203 3.745 3.960 -0.020 0.000 0.290 202 G HA3 -0.203 3.745 3.960 -0.020 0.000 0.290 202 G C 0.046 174.877 174.900 -0.114 0.000 0.863 202 G CA 1.679 46.725 45.100 -0.089 0.000 1.047 202 G HN 1.002 nan 8.290 nan 0.000 0.495 203 K N -1.903 118.439 120.400 -0.096 0.000 2.395 203 K HA 0.621 4.929 4.320 -0.020 0.000 0.245 203 K C 0.217 176.794 176.600 -0.039 0.000 1.017 203 K CA -1.145 55.124 56.287 -0.029 0.000 0.852 203 K CB 1.085 33.653 32.500 0.114 0.000 1.311 203 K HN -0.043 nan 8.250 nan 0.000 0.452 204 F N 0.019 120.136 119.950 0.279 0.000 2.714 204 F HA 0.115 4.630 4.527 -0.020 0.000 0.294 204 F C 0.594 176.713 175.800 0.531 0.000 1.120 204 F CA 0.111 58.351 58.000 0.400 0.000 1.398 204 F CB 0.965 40.102 39.000 0.228 0.000 1.120 204 F HN 0.246 nan 8.300 nan 0.000 0.589 205 T N -0.243 114.621 114.554 0.518 0.000 2.949 205 T HA 0.125 4.463 4.350 -0.020 0.000 0.300 205 T C -0.695 174.075 174.700 0.117 0.000 0.988 205 T CA -0.540 61.773 62.100 0.355 0.000 0.993 205 T CB 0.963 70.018 68.868 0.312 0.000 0.984 205 T HN 0.058 nan 8.240 nan 0.000 0.442 206 H N 3.172 122.007 119.070 -0.393 0.000 3.016 206 H HA -0.040 4.505 4.556 -0.020 0.000 0.345 206 H C 1.530 176.738 175.328 -0.199 0.000 1.066 206 H CA 1.142 56.905 56.048 -0.473 0.000 1.390 206 H CB 0.996 30.229 29.762 -0.881 0.000 1.344 206 H HN 0.873 nan 8.280 nan 0.000 0.605 207 E N 2.729 122.697 120.200 -0.386 0.000 2.065 207 E HA -0.217 4.121 4.350 -0.020 0.000 0.201 207 E C 0.013 176.595 176.600 -0.030 0.000 1.016 207 E CA 1.197 57.504 56.400 -0.156 0.000 0.818 207 E CB -0.153 29.434 29.700 -0.188 0.000 0.749 207 E HN 0.593 nan 8.360 nan 0.000 0.453 236 K N 2.334 122.690 120.400 -0.072 0.000 2.316 236 K HA 0.116 4.424 4.320 -0.020 0.000 0.289 236 K C 0.258 176.774 176.600 -0.140 0.000 1.070 236 K CA 0.003 56.229 56.287 -0.102 0.000 0.928 236 K CB 0.957 33.411 32.500 -0.077 0.000 1.039 236 K HN 0.335 nan 8.250 nan 0.000 0.480 237 N N 2.863 121.406 118.700 -0.261 0.000 2.334 237 N HA -0.242 4.486 4.740 -0.020 0.000 0.187 237 N C 0.233 175.587 175.510 -0.259 0.000 1.016 237 N CA 1.820 54.657 53.050 -0.356 0.000 0.879 237 N CB 0.012 38.012 38.487 -0.812 0.000 0.965 237 N HN 0.824 nan 8.380 nan 0.000 0.438 238 D N -2.252 117.990 120.400 -0.264 0.000 3.393 238 D HA -0.302 4.327 4.640 -0.020 0.000 0.178 238 D C -0.892 175.145 176.300 -0.438 0.000 1.201 238 D CA 2.015 55.907 54.000 -0.179 0.000 1.086 238 D CB -1.157 39.657 40.800 0.024 0.000 0.568 238 D HN 0.163 nan 8.370 nan 0.000 0.637 239 F N 0.848 120.822 119.950 0.041 0.000 2.577 239 F HA 0.409 4.924 4.527 -0.020 0.000 0.342 239 F C -0.105 175.815 175.800 0.200 0.000 1.479 239 F CA -0.427 57.617 58.000 0.074 0.000 1.110 239 F CB 0.857 39.929 39.000 0.119 0.000 1.306 239 F HN 0.112 nan 8.300 nan 0.000 0.554 240 Q N 0.142 120.096 119.800 0.258 0.000 2.365 240 Q HA 0.528 4.856 4.340 -0.020 0.000 0.269 240 Q C -1.399 174.757 176.000 0.260 0.000 1.061 240 Q CA -0.771 55.303 55.803 0.453 0.000 0.816 240 Q CB 2.491 31.592 28.738 0.605 0.000 1.325 240 Q HN 0.255 nan 8.270 nan 0.000 0.446 241 W N 2.010 123.293 121.300 -0.029 0.000 2.820 241 W HA 0.726 5.374 4.660 -0.020 0.000 0.350 241 W C -0.760 175.453 176.519 -0.510 0.000 1.116 241 W CA -0.621 56.611 57.345 -0.188 0.000 1.146 241 W CB 1.018 30.499 29.460 0.036 0.000 1.433 241 W HN 0.445 nan 8.180 nan 0.000 0.561 242 I N 1.192 121.654 120.570 -0.179 0.000 2.619 242 I HA 0.748 4.906 4.170 -0.020 0.000 0.292 242 I C -0.036 176.133 176.117 0.086 0.000 1.100 242 I CA -0.722 60.445 61.300 -0.222 0.000 1.043 242 I CB 1.592 39.118 38.000 -0.790 0.000 1.239 242 I HN 0.506 nan 8.210 nan 0.000 0.420 243 G N 5.306 113.979 108.800 -0.212 0.000 2.389 243 G HA2 0.397 4.346 3.960 -0.020 0.000 0.317 243 G HA3 0.397 4.346 3.960 -0.020 0.000 0.317 243 G C -0.958 173.888 174.900 -0.090 0.000 1.137 243 G CA -0.413 44.328 45.100 -0.599 0.000 0.870 243 G HN 0.722 nan 8.290 nan 0.000 0.496 244 C N 1.797 121.073 119.300 -0.039 0.000 2.585 244 C HA 0.276 4.725 4.460 -0.020 0.000 0.406 244 C C 0.841 175.788 174.990 -0.072 0.000 1.312 244 C CA -0.649 58.365 59.018 -0.007 0.000 1.924 244 C CB -0.121 27.627 27.740 0.012 0.000 2.578 244 C HN 0.742 nan 8.230 nan 0.000 0.580 245 D N 2.946 123.331 120.400 -0.026 0.000 2.352 245 D HA 0.038 4.666 4.640 -0.020 0.000 0.236 245 D C 1.158 177.535 176.300 0.127 0.000 1.148 245 D CA 0.556 54.571 54.000 0.024 0.000 0.844 245 D CB 0.589 41.381 40.800 -0.013 0.000 0.933 245 D HN 0.679 nan 8.370 nan 0.000 0.507 246 S N -0.540 115.203 115.700 0.073 0.000 3.393 246 S HA -0.054 4.404 4.470 -0.020 0.000 0.209 246 S C 1.996 176.593 174.600 -0.005 0.000 0.897 246 S CA 0.367 58.579 58.200 0.019 0.000 0.825 246 S CB -0.338 62.825 63.200 -0.062 0.000 0.898 246 S HN 0.429 nan 8.310 nan 0.000 0.615 247 C N 2.306 121.601 119.300 -0.007 0.000 2.562 247 C HA 0.427 4.875 4.460 -0.020 0.000 0.266 247 C C 1.076 176.037 174.990 -0.049 0.000 1.382 247 C CA 0.408 59.419 59.018 -0.012 0.000 1.742 247 C CB -0.854 26.893 27.740 0.012 0.000 1.812 247 C HN 0.648 nan 8.230 nan 0.000 0.559 248 Q N 0.733 120.480 119.800 -0.087 0.000 2.362 248 Q HA -0.207 4.121 4.340 -0.020 0.000 0.220 248 Q C 0.466 176.311 176.000 -0.258 0.000 0.713 248 Q CA 1.927 57.623 55.803 -0.178 0.000 1.345 248 Q CB -2.825 25.843 28.738 -0.117 0.000 1.570 248 Q HN 0.988 nan 8.270 nan 0.000 0.701 249 T N -2.523 111.924 114.554 -0.178 0.000 2.913 249 T HA 0.374 4.712 4.350 -0.020 0.000 0.297 249 T C -0.006 174.526 174.700 -0.281 0.000 1.029 249 T CA -0.470 61.511 62.100 -0.199 0.000 1.104 249 T CB 0.759 69.508 68.868 -0.198 0.000 0.964 249 T HN 0.243 nan 8.240 nan 0.000 0.532 250 W N 2.016 123.220 121.300 -0.159 0.000 2.376 250 W HA 0.565 5.213 4.660 -0.020 0.000 0.322 250 W C -0.715 175.713 176.519 -0.152 0.000 1.160 250 W CA -0.694 56.633 57.345 -0.030 0.000 1.218 250 W CB 0.810 30.275 29.460 0.008 0.000 1.205 250 W HN 0.630 nan 8.180 nan 0.000 0.559 251 Y N 0.555 121.083 120.300 0.381 0.000 2.485 251 Y HA 0.298 4.837 4.550 -0.019 0.000 0.345 251 Y C 0.159 176.026 175.900 -0.056 0.000 0.998 251 Y CA -1.309 56.854 58.100 0.104 0.000 1.059 251 Y CB 1.270 39.775 38.460 0.076 0.000 1.234 251 Y HN 0.327 nan 8.280 nan 0.000 0.461 252 H N 1.993 120.975 119.070 -0.146 0.000 2.815 252 H HA 0.038 4.582 4.556 -0.020 0.000 0.350 252 H C 0.446 175.658 175.328 -0.192 0.000 1.080 252 H CA 0.036 55.800 56.048 -0.473 0.000 1.433 252 H CB 0.685 30.134 29.762 -0.521 0.000 1.432 252 H HN 0.766 nan 8.280 nan 0.000 0.592 253 F N 1.146 121.026 119.950 -0.116 0.000 2.085 253 F HA -0.340 4.176 4.527 -0.019 0.000 0.299 253 F C 1.961 177.739 175.800 -0.037 0.000 1.096 253 F CA 1.168 59.056 58.000 -0.186 0.000 1.227 253 F CB -0.161 38.623 39.000 -0.359 0.000 0.983 253 F HN 0.521 nan 8.300 nan 0.000 0.482 254 L N -1.514 119.780 121.223 0.119 0.000 2.141 254 L HA -0.249 4.079 4.340 -0.020 0.000 0.209 254 L C 2.073 179.022 176.870 0.132 0.000 1.094 254 L CA 0.895 55.783 54.840 0.080 0.000 0.763 254 L CB -0.976 41.024 42.059 -0.098 0.000 0.908 254 L HN 0.290 nan 8.230 nan 0.000 0.437 255 C N -0.537 118.862 119.300 0.165 0.000 2.626 255 C HA 0.012 4.460 4.460 -0.020 0.000 0.266 255 C C 2.839 177.903 174.990 0.123 0.000 1.317 255 C CA 0.565 59.701 59.018 0.198 0.000 1.716 255 C CB -1.010 26.896 27.740 0.277 0.000 1.819 255 C HN 0.623 nan 8.230 nan 0.000 0.578 256 S N 0.124 115.857 115.700 0.055 0.000 2.527 256 S HA 0.271 4.730 4.470 -0.020 0.000 0.222 256 S C 1.694 176.272 174.600 -0.036 0.000 0.985 256 S CA 1.214 59.350 58.200 -0.106 0.000 0.921 256 S CB -0.280 62.833 63.200 -0.146 0.000 0.772 256 S HN 0.944 nan 8.310 nan 0.000 0.529 257 G N 0.806 109.628 108.800 0.036 0.000 2.225 257 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.254 257 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.254 257 G C 0.001 174.958 174.900 0.096 0.000 0.988 257 G CA 0.293 45.430 45.100 0.063 0.000 0.625 257 G HN 0.541 nan 8.290 nan 0.000 0.527 258 L N 0.927 122.222 121.223 0.120 0.000 2.436 258 L HA 0.521 4.849 4.340 -0.020 0.000 0.265 258 L C 0.806 177.740 176.870 0.105 0.000 1.168 258 L CA -0.440 54.482 54.840 0.136 0.000 0.815 258 L CB 0.670 42.873 42.059 0.240 0.000 1.109 258 L HN 0.246 nan 8.230 nan 0.000 0.462 259 E N 0.578 120.715 120.200 -0.105 0.000 2.232 259 E HA 0.085 4.423 4.350 -0.020 0.000 0.265 259 E C 0.129 176.360 176.600 -0.615 0.000 1.001 259 E CA -0.592 55.691 56.400 -0.195 0.000 0.870 259 E CB 1.471 31.163 29.700 -0.012 0.000 1.175 259 E HN 0.509 nan 8.360 nan 0.000 0.407 260 Q N 1.306 120.712 119.800 -0.657 0.000 2.197 260 Q HA -0.217 4.111 4.340 -0.020 0.000 0.207 260 Q C 1.734 177.268 176.000 -0.777 0.000 0.984 260 Q CA 1.891 57.027 55.803 -1.112 0.000 0.869 260 Q CB -0.218 28.251 28.738 -0.449 0.000 0.906 260 Q HN 0.716 nan 8.270 nan 0.000 0.426 261 F N -0.379 119.318 119.950 -0.422 0.000 2.546 261 F HA 0.030 4.546 4.527 -0.018 0.000 0.298 261 F C 1.178 176.722 175.800 -0.426 0.000 1.120 261 F CA 0.827 58.579 58.000 -0.413 0.000 1.456 261 F CB -0.106 38.832 39.000 -0.104 0.000 1.088 261 F HN 0.026 nan 8.300 nan 0.000 0.572 262 E N -0.797 118.816 120.200 -0.978 0.000 2.452 262 E HA -0.060 4.278 4.350 -0.020 0.000 0.197 262 E C 1.353 177.754 176.600 -0.332 0.000 1.022 262 E CA 0.024 55.976 56.400 -0.747 0.000 0.890 262 E CB -0.254 29.068 29.700 -0.629 0.000 0.918 262 E HN 0.388 nan 8.360 nan 0.000 0.496 263 Y N -0.082 120.023 120.300 -0.324 0.000 2.298 263 Y HA -0.238 4.301 4.550 -0.019 0.000 0.287 263 Y C 1.887 177.752 175.900 -0.058 0.000 1.164 263 Y CA 0.755 58.777 58.100 -0.131 0.000 1.229 263 Y CB -0.810 37.492 38.460 -0.263 0.000 0.977 263 Y HN 0.317 nan 8.280 nan 0.000 0.538 264 Y N -3.124 117.106 120.300 -0.118 0.000 2.467 264 Y HA 0.398 4.936 4.550 -0.020 0.000 0.250 264 Y C 1.253 176.978 175.900 -0.292 0.000 1.155 264 Y CA -0.197 57.777 58.100 -0.210 0.000 1.249 264 Y CB -0.691 37.618 38.460 -0.251 0.000 1.146 264 Y HN -0.075 nan 8.280 nan 0.000 0.524 265 L N -0.304 120.455 121.223 -0.774 0.000 2.209 265 L HA 0.054 4.382 4.340 -0.020 0.000 0.207 265 L C -0.261 176.408 176.870 -0.336 0.000 1.094 265 L CA 0.344 54.718 54.840 -0.776 0.000 0.790 265 L CB -0.149 41.300 42.059 -1.018 0.000 0.932 265 L HN 0.139 nan 8.230 nan 0.000 0.447 266 Y N -0.264 120.064 120.300 0.048 0.000 2.328 266 Y HA 0.135 4.673 4.550 -0.019 0.000 0.337 266 Y C 1.167 176.945 175.900 -0.203 0.000 1.008 266 Y CA -1.031 57.042 58.100 -0.044 0.000 1.129 266 Y CB 1.058 39.496 38.460 -0.037 0.000 1.185 266 Y HN -0.059 nan 8.280 nan 0.000 0.476 267 E N 2.257 122.126 120.200 -0.551 0.000 2.112 267 E HA -0.024 4.315 4.350 -0.020 0.000 0.190 267 E C -0.330 176.066 176.600 -0.340 0.000 0.979 267 E CA 0.926 56.785 56.400 -0.903 0.000 0.814 267 E CB 0.350 29.416 29.700 -1.056 0.000 0.762 267 E HN 0.520 nan 8.360 nan 0.000 0.460 268 K N 0.319 120.537 120.400 -0.303 0.000 2.463 268 K HA 0.235 4.543 4.320 -0.020 0.000 0.255 268 K C -1.542 174.716 176.600 -0.569 0.000 0.942 268 K CA -0.563 55.485 56.287 -0.397 0.000 0.814 268 K CB 1.573 33.788 32.500 -0.474 0.000 1.122 268 K HN 0.017 nan 8.250 nan 0.000 0.425 269 F N 4.360 123.980 119.950 -0.550 0.000 2.410 269 F HA 0.476 4.991 4.527 -0.020 0.000 0.349 269 F C -1.161 174.323 175.800 -0.526 0.000 1.117 269 F CA -0.635 57.057 58.000 -0.514 0.000 1.104 269 F CB 0.500 39.366 39.000 -0.223 0.000 1.122 269 F HN 0.391 nan 8.300 nan 0.000 0.483 270 F N 6.606 126.024 119.950 -0.887 0.000 2.402 270 F HA 0.325 4.840 4.527 -0.020 0.000 0.355 270 F C 0.612 175.668 175.800 -1.240 0.000 1.123 270 F CA -1.230 56.242 58.000 -0.881 0.000 1.021 270 F CB 0.741 39.434 39.000 -0.511 0.000 1.160 270 F HN 0.671 nan 8.300 nan 0.000 0.451 271 C N 3.165 121.903 119.300 -0.937 0.000 2.705 271 C HA 0.192 4.641 4.460 -0.020 0.000 0.382 271 C C -1.153 173.615 174.990 -0.371 0.000 1.322 271 C CA -1.092 57.493 59.018 -0.721 0.000 2.290 271 C CB 0.780 28.326 27.740 -0.324 0.000 2.650 271 C HN 0.651 nan 8.230 nan 0.000 0.695 272 P HA -0.129 nan 4.420 nan 0.000 0.216 272 P C 1.437 178.670 177.300 -0.111 0.000 1.153 272 P CA 2.088 65.101 63.100 -0.145 0.000 0.858 272 P CB -0.102 31.542 31.700 -0.094 0.000 0.789 273 K N -1.527 118.839 120.400 -0.056 0.000 2.280 273 K HA -0.080 4.228 4.320 -0.020 0.000 0.202 273 K C 1.731 178.323 176.600 -0.014 0.000 1.047 273 K CA 1.152 57.443 56.287 0.007 0.000 0.942 273 K CB -0.445 32.105 32.500 0.083 0.000 0.739 273 K HN 0.229 nan 8.250 nan 0.000 0.457 274 C N -0.477 118.727 119.300 -0.161 0.000 2.674 274 C HA 0.085 4.534 4.460 -0.020 0.000 0.276 274 C C 2.445 176.984 174.990 -0.751 0.000 1.300 274 C CA -0.283 58.457 59.018 -0.462 0.000 1.732 274 C CB -0.121 27.409 27.740 -0.351 0.000 2.076 274 C HN 0.187 nan 8.230 nan 0.000 0.548 275 V N 2.659 122.314 119.914 -0.432 0.000 2.324 275 V HA -0.193 3.915 4.120 -0.020 0.000 0.250 275 V C -0.170 175.683 176.094 -0.403 0.000 1.060 275 V CA 2.449 64.511 62.300 -0.397 0.000 1.042 275 V CB -1.718 29.934 31.823 -0.285 0.000 0.650 275 V HN 0.378 nan 8.190 nan 0.000 0.450 276 P HA -0.172 nan 4.420 nan 0.000 0.216 276 P C 1.328 178.534 177.300 -0.156 0.000 1.153 276 P CA 1.852 64.848 63.100 -0.173 0.000 0.858 276 P CB -0.238 31.431 31.700 -0.051 0.000 0.789 277 H N -4.164 114.800 119.070 -0.177 0.000 2.551 277 H HA 0.311 4.855 4.556 -0.019 0.000 0.271 277 H C 1.015 176.197 175.328 -0.243 0.000 0.984 277 H CA 0.794 56.736 56.048 -0.176 0.000 1.164 277 H CB -0.268 29.405 29.762 -0.148 0.000 1.437 277 H HN 0.013 nan 8.280 nan 0.000 0.550 278 T N -0.723 113.488 114.554 -0.572 0.000 2.964 278 T HA 0.425 4.763 4.350 -0.020 0.000 0.250 278 T C 0.754 175.114 174.700 -0.567 0.000 0.982 278 T CA 0.769 62.452 62.100 -0.696 0.000 0.959 278 T CB 0.055 68.221 68.868 -1.170 0.000 1.141 278 T HN 0.850 nan 8.240 nan 0.000 0.494 279 G N 0.908 109.467 108.800 -0.402 0.000 2.655 279 G HA2 -0.065 3.883 3.960 -0.020 0.000 0.680 279 G HA3 -0.065 3.883 3.960 -0.020 0.000 0.680 279 G C -0.937 173.895 174.900 -0.113 0.000 1.302 279 G CA -0.785 44.182 45.100 -0.222 0.000 0.872 279 G HN 0.457 nan 8.290 nan 0.000 0.540 280 H N 0.029 119.122 119.070 0.038 0.000 2.745 280 H HA 0.388 4.932 4.556 -0.019 0.000 0.373 280 H C 1.343 176.721 175.328 0.083 0.000 1.226 280 H CA 0.788 56.855 56.048 0.031 0.000 1.435 280 H CB 0.628 30.389 29.762 -0.001 0.000 1.461 280 H HN 0.575 nan 8.280 nan 0.000 0.616 281 S N 1.186 116.852 115.700 -0.057 0.000 2.563 281 S HA 0.040 4.498 4.470 -0.020 0.000 0.284 281 S C 0.557 175.017 174.600 -0.235 0.000 1.331 281 S CA -0.293 57.618 58.200 -0.482 0.000 1.047 281 S CB 0.059 62.636 63.200 -1.038 0.000 0.859 281 S HN 0.278 nan 8.310 nan 0.000 0.514 282 I N 3.477 123.908 120.570 -0.233 0.000 2.315 282 I HA 0.271 4.429 4.170 -0.020 0.000 0.291 282 I C 0.798 176.976 176.117 0.101 0.000 1.006 282 I CA -0.307 60.985 61.300 -0.013 0.000 1.265 282 I CB 0.791 38.766 38.000 -0.042 0.000 1.387 282 I HN 0.559 nan 8.210 nan 0.000 0.475 283 R N 4.890 125.525 120.500 0.224 0.000 2.500 283 R HA 0.392 4.720 4.340 -0.020 0.000 0.275 283 R C -0.885 175.504 176.300 0.149 0.000 1.051 283 R CA -0.739 55.496 56.100 0.225 0.000 1.088 283 R CB 0.255 30.699 30.300 0.240 0.000 1.063 283 R HN 0.315 nan 8.270 nan 0.000 0.511 284 Y N 1.324 121.718 120.300 0.157 0.000 2.757 284 Y HA -0.091 4.447 4.550 -0.020 0.000 0.344 284 Y C 0.772 176.871 175.900 0.332 0.000 1.263 284 Y CA 0.584 58.798 58.100 0.191 0.000 1.493 284 Y CB 0.380 38.897 38.460 0.095 0.000 1.342 284 Y HN 0.357 nan 8.280 nan 0.000 0.627 285 K N 1.005 121.662 120.400 0.428 0.000 2.185 285 K HA 0.317 4.625 4.320 -0.020 0.000 0.271 285 K C -0.928 175.958 176.600 0.477 0.000 1.013 285 K CA -0.707 55.791 56.287 0.352 0.000 0.943 285 K CB 0.826 33.464 32.500 0.231 0.000 0.998 285 K HN 0.290 nan 8.250 nan 0.000 0.468 286 V N 3.854 123.992 119.914 0.374 0.000 2.364 286 V HA -0.042 4.066 4.120 -0.020 0.000 0.252 286 V C 0.920 177.176 176.094 0.271 0.000 1.075 286 V CA 0.199 62.728 62.300 0.381 0.000 1.033 286 V CB 0.390 32.288 31.823 0.124 0.000 1.116 286 V HN 0.668 nan 8.190 nan 0.000 0.488 287 V N 3.906 123.997 119.914 0.295 0.000 2.992 287 V HA 0.310 4.418 4.120 -0.020 0.000 0.250 287 V C 1.236 177.411 176.094 0.136 0.000 1.090 287 V CA 1.296 63.708 62.300 0.187 0.000 1.101 287 V CB 0.743 32.668 31.823 0.169 0.000 0.743 287 V HN 0.866 nan 8.190 nan 0.000 0.468 288 A N 0.027 122.914 122.820 0.111 0.000 3.156 288 A HA 0.580 4.889 4.320 -0.020 0.000 0.311 288 A C -2.158 175.378 177.584 -0.081 0.000 1.129 288 A CA -0.672 51.336 52.037 -0.048 0.000 0.809 288 A CB 0.488 19.333 19.000 -0.257 0.000 1.257 288 A HN 0.232 nan 8.150 nan 0.000 0.491 289 P HA -0.140 nan 4.420 nan 0.000 0.231 289 P C 0.869 178.169 177.300 -0.000 0.000 1.158 289 P CA 1.184 64.297 63.100 0.021 0.000 0.763 289 P CB -0.197 31.500 31.700 -0.004 0.000 0.805 290 H N -2.448 116.604 119.070 -0.029 0.000 2.551 290 H HA 0.304 4.848 4.556 -0.020 0.000 0.271 290 H C 0.296 175.557 175.328 -0.111 0.000 0.984 290 H CA -0.118 55.900 56.048 -0.050 0.000 1.164 290 H CB 0.113 29.850 29.762 -0.042 0.000 1.437 290 H HN -0.054 nan 8.280 nan 0.000 0.550 291 R N 0.207 120.461 120.500 -0.410 0.000 2.803 291 R HA 0.204 4.533 4.340 -0.020 0.000 0.276 291 R C 0.323 176.512 176.300 -0.185 0.000 0.978 291 R CA -0.888 54.958 56.100 -0.423 0.000 0.939 291 R CB 0.620 30.624 30.300 -0.494 0.000 1.179 291 R HN 0.160 nan 8.270 nan 0.000 0.472 292 Y N 0.685 120.934 120.300 -0.084 0.000 2.242 292 Y HA -0.012 4.526 4.550 -0.021 0.000 0.291 292 Y C 1.141 176.946 175.900 -0.158 0.000 1.137 292 Y CA 0.652 58.742 58.100 -0.017 0.000 1.181 292 Y CB 0.188 38.612 38.460 -0.060 0.000 0.989 292 Y HN 0.085 nan 8.280 nan 0.000 0.527 293 R N 2.241 122.575 120.500 -0.276 0.000 4.138 293 R HA -0.014 4.315 4.340 -0.020 0.000 0.206 293 R C 0.428 176.207 176.300 -0.869 0.000 1.667 293 R CA -0.235 55.330 56.100 -0.890 0.000 1.481 293 R CB -0.613 29.196 30.300 -0.819 0.000 1.388 293 R HN 0.570 nan 8.270 nan 0.000 0.776 294 W N 0.811 121.899 121.300 -0.353 0.000 2.632 294 W HA -0.189 4.459 4.660 -0.019 0.000 0.248 294 W C 0.102 176.564 176.519 -0.094 0.000 1.259 294 W CA 0.291 57.531 57.345 -0.175 0.000 1.288 294 W CB -0.529 28.938 29.460 0.011 0.000 1.136 294 W HN 0.427 nan 8.180 nan 0.000 0.640 295 Y N 0.519 120.597 120.300 -0.370 0.000 2.467 295 Y HA 0.479 5.017 4.550 -0.020 0.000 0.250 295 Y C 0.694 176.480 175.900 -0.191 0.000 1.155 295 Y CA -0.795 57.114 58.100 -0.319 0.000 1.249 295 Y CB -1.066 36.825 38.460 -0.949 0.000 1.146 295 Y HN -0.148 nan 8.280 nan 0.000 0.524 296 S N 2.327 117.801 115.700 -0.376 0.000 2.429 296 S HA 0.385 4.843 4.470 -0.020 0.000 0.302 296 S C -1.973 172.586 174.600 -0.067 0.000 1.115 296 S CA -1.598 56.500 58.200 -0.169 0.000 1.095 296 S CB 1.227 64.239 63.200 -0.314 0.000 0.987 296 S HN 0.019 nan 8.310 nan 0.000 0.474 297 P HA 0.011 nan 4.420 nan 0.000 0.223 297 P C 0.659 177.997 177.300 0.062 0.000 1.151 297 P CA 0.787 63.923 63.100 0.061 0.000 0.787 297 P CB -0.009 31.745 31.700 0.089 0.000 0.788 298 N N -0.041 118.683 118.700 0.040 0.000 2.571 298 N HA -0.077 4.651 4.740 -0.020 0.000 0.189 298 N C 0.954 176.473 175.510 0.016 0.000 1.154 298 N CA 0.690 53.783 53.050 0.072 0.000 0.907 298 N CB -0.022 38.494 38.487 0.049 0.000 0.977 298 N HN 0.409 nan 8.380 nan 0.000 0.449 299 E N 0.512 120.661 120.200 -0.085 0.000 2.511 299 E HA 0.087 4.425 4.350 -0.020 0.000 0.209 299 E C 1.110 177.599 176.600 -0.185 0.000 0.986 299 E CA -0.123 56.143 56.400 -0.223 0.000 0.974 299 E CB 0.352 29.886 29.700 -0.276 0.000 1.030 299 E HN 0.279 nan 8.360 nan 0.000 0.490 300 K N 1.275 121.669 120.400 -0.009 0.000 2.089 300 K HA -0.195 4.113 4.320 -0.020 0.000 0.210 300 K C 1.984 178.721 176.600 0.229 0.000 1.048 300 K CA 1.712 58.086 56.287 0.145 0.000 0.926 300 K CB -0.371 32.230 32.500 0.168 0.000 0.714 300 K HN 0.407 nan 8.250 nan 0.000 0.448 301 H N 0.054 119.190 119.070 0.109 0.000 2.539 301 H HA 0.178 4.722 4.556 -0.019 0.000 0.267 301 H C 0.822 176.197 175.328 0.078 0.000 0.982 301 H CA -0.145 55.948 56.048 0.075 0.000 1.146 301 H CB -0.320 29.463 29.762 0.035 0.000 1.382 301 H HN 0.025 nan 8.280 nan 0.000 0.577 302 L N 0.887 121.940 121.223 -0.283 0.000 2.490 302 L HA 0.348 4.676 4.340 -0.020 0.000 0.245 302 L C 1.318 178.197 176.870 0.015 0.000 1.185 302 L CA -0.375 54.348 54.840 -0.195 0.000 0.813 302 L CB 0.486 42.377 42.059 -0.281 0.000 1.233 302 L HN 0.189 nan 8.230 nan 0.000 0.489 303 G N -0.079 108.716 108.800 -0.007 0.000 2.667 303 G HA2 0.346 4.294 3.960 -0.020 0.000 0.250 303 G HA3 0.346 4.294 3.960 -0.020 0.000 0.250 303 G C -0.274 174.685 174.900 0.099 0.000 1.212 303 G CA -0.667 44.450 45.100 0.028 0.000 0.874 303 G HN 0.412 nan 8.290 nan 0.000 0.561 304 I N 0.823 121.447 120.570 0.090 0.000 2.452 304 I HA 0.081 4.240 4.170 -0.020 0.000 0.287 304 I C 0.434 176.568 176.117 0.029 0.000 1.079 304 I CA 0.242 61.619 61.300 0.128 0.000 1.387 304 I CB 0.624 38.712 38.000 0.146 0.000 1.404 304 I HN 0.439 nan 8.210 nan 0.000 0.522 305 E N 5.497 125.628 120.200 -0.114 0.000 2.249 305 E HA 0.298 4.637 4.350 -0.020 0.000 0.280 305 E C -0.787 175.631 176.600 -0.305 0.000 1.016 305 E CA -0.803 55.410 56.400 -0.311 0.000 0.830 305 E CB 1.930 31.134 29.700 -0.827 0.000 1.081 305 E HN 0.313 nan 8.360 nan 0.000 0.395 306 V N 2.333 121.966 119.914 -0.467 0.000 2.479 306 V HA 0.226 4.335 4.120 -0.020 0.000 0.281 306 V C 0.766 176.726 176.094 -0.223 0.000 1.031 306 V CA -0.028 61.711 62.300 -0.936 0.000 1.038 306 V CB 0.775 32.146 31.823 -0.753 0.000 0.981 306 V HN 0.810 nan 8.190 nan 0.000 0.478 307 G N 3.573 112.318 108.800 -0.092 0.000 3.205 307 G HA2 0.477 4.425 3.960 -0.020 0.000 0.343 307 G HA3 0.477 4.425 3.960 -0.020 0.000 0.343 307 G C 0.231 175.304 174.900 0.289 0.000 1.305 307 G CA -0.095 44.924 45.100 -0.136 0.000 1.120 307 G HN 0.857 nan 8.290 nan 0.000 0.472 308 S N 1.555 117.402 115.700 0.244 0.000 2.598 308 S HA 0.109 4.567 4.470 -0.020 0.000 0.256 308 S C 1.657 176.329 174.600 0.121 0.000 1.350 308 S CA -0.112 58.216 58.200 0.214 0.000 0.984 308 S CB 1.545 64.780 63.200 0.058 0.000 0.930 308 S HN 0.578 nan 8.310 nan 0.000 0.577 309 K N 0.215 120.438 120.400 -0.295 0.000 2.032 309 K HA -0.150 4.158 4.320 -0.020 0.000 0.209 309 K C 2.036 178.517 176.600 -0.198 0.000 1.048 309 K CA 1.933 57.818 56.287 -0.671 0.000 0.927 309 K CB -1.016 30.727 32.500 -1.262 0.000 0.712 309 K HN 0.754 nan 8.250 nan 0.000 0.441 310 T N 0.034 114.534 114.554 -0.091 0.000 2.720 310 T HA -0.192 4.147 4.350 -0.020 0.000 0.268 310 T C 1.155 175.868 174.700 0.022 0.000 1.037 310 T CA 1.555 63.645 62.100 -0.017 0.000 1.144 310 T CB -0.375 68.524 68.868 0.052 0.000 0.864 310 T HN 0.531 nan 8.240 nan 0.000 0.444 311 W N 1.539 122.792 121.300 -0.078 0.000 2.358 311 W HA -0.004 4.641 4.660 -0.024 0.000 0.303 311 W C 1.800 178.257 176.519 -0.104 0.000 1.208 311 W CA 0.799 58.088 57.345 -0.094 0.000 1.274 311 W CB -0.334 29.063 29.460 -0.105 0.000 1.138 311 W HN 0.168 nan 8.180 nan 0.000 0.515 312 I N 0.429 121.103 120.570 0.174 0.000 2.252 312 I HA -0.271 3.887 4.170 -0.020 0.000 0.245 312 I C 2.188 178.258 176.117 -0.077 0.000 1.102 312 I CA 1.680 63.024 61.300 0.074 0.000 1.385 312 I CB -0.769 37.402 38.000 0.285 0.000 1.064 312 I HN 0.035 nan 8.210 nan 0.000 0.414 313 E N 0.687 120.848 120.200 -0.064 0.000 2.118 313 E HA -0.294 4.044 4.350 -0.020 0.000 0.195 313 E C 1.635 178.134 176.600 -0.167 0.000 0.992 313 E CA 1.796 58.142 56.400 -0.090 0.000 0.804 313 E CB -0.155 29.499 29.700 -0.076 0.000 0.741 313 E HN 0.484 nan 8.360 nan 0.000 0.458 314 D N 0.107 120.364 120.400 -0.238 0.000 2.103 314 D HA -0.160 4.469 4.640 -0.020 0.000 0.199 314 D C 1.709 177.770 176.300 -0.397 0.000 0.978 314 D CA 0.655 54.480 54.000 -0.293 0.000 0.829 314 D CB -0.214 40.404 40.800 -0.303 0.000 0.981 314 D HN 0.125 nan 8.370 nan 0.000 0.464 315 F N 0.750 120.208 119.950 -0.820 0.000 2.154 315 F HA -0.151 4.362 4.527 -0.024 0.000 0.301 315 F C 1.969 177.442 175.800 -0.545 0.000 1.087 315 F CA 1.197 58.621 58.000 -0.961 0.000 1.274 315 F CB -0.078 37.939 39.000 -1.639 0.000 1.009 315 F HN 0.010 nan 8.300 nan 0.000 0.485 316 I N 0.188 120.509 120.570 -0.415 0.000 2.567 316 I HA -0.277 3.881 4.170 -0.020 0.000 0.257 316 I C 2.202 178.129 176.117 -0.317 0.000 1.184 316 I CA 1.736 62.836 61.300 -0.333 0.000 1.451 316 I CB -0.582 37.334 38.000 -0.141 0.000 1.089 316 I HN 0.345 nan 8.210 nan 0.000 0.441 317 T N -1.903 112.470 114.554 -0.301 0.000 3.081 317 T HA 0.019 4.357 4.350 -0.020 0.000 0.250 317 T C 1.512 176.069 174.700 -0.239 0.000 1.100 317 T CA -0.070 61.895 62.100 -0.225 0.000 1.038 317 T CB -0.049 68.715 68.868 -0.175 0.000 0.962 317 T HN 0.504 nan 8.240 nan 0.000 0.516 318 R N -0.039 120.257 120.500 -0.340 0.000 2.531 318 R HA 0.354 4.682 4.340 -0.020 0.000 0.316 318 R C 1.794 177.866 176.300 -0.381 0.000 0.955 318 R CA -0.220 55.705 56.100 -0.293 0.000 1.120 318 R CB -0.154 29.996 30.300 -0.251 0.000 1.361 318 R HN 0.185 nan 8.270 nan 0.000 0.534 319 E N 3.561 123.403 120.200 -0.597 0.000 2.118 319 E HA -0.229 4.109 4.350 -0.020 0.000 0.195 319 E C 0.780 177.241 176.600 -0.232 0.000 0.992 319 E CA 1.820 57.771 56.400 -0.749 0.000 0.804 319 E CB -0.168 28.977 29.700 -0.926 0.000 0.741 319 E HN 0.750 nan 8.360 nan 0.000 0.458 320 N N -0.149 118.462 118.700 -0.149 0.000 2.521 320 N HA -0.071 4.657 4.740 -0.020 0.000 0.188 320 N C 1.425 176.934 175.510 -0.001 0.000 1.146 320 N CA 0.975 54.005 53.050 -0.033 0.000 0.893 320 N CB -0.197 38.268 38.487 -0.036 0.000 0.975 320 N HN 0.084 nan 8.380 nan 0.000 0.451 321 T N -1.994 112.547 114.554 -0.022 0.000 3.067 321 T HA 0.016 4.354 4.350 -0.020 0.000 0.257 321 T C 1.023 175.772 174.700 0.081 0.000 1.105 321 T CA -0.023 62.086 62.100 0.016 0.000 1.104 321 T CB -0.501 68.361 68.868 -0.010 0.000 0.925 321 T HN 0.170 nan 8.240 nan 0.000 0.498 322 V N 2.747 122.746 119.914 0.141 0.000 2.585 322 V HA 0.375 4.483 4.120 -0.020 0.000 0.296 322 V C -2.605 173.614 176.094 0.207 0.000 1.035 322 V CA -2.036 60.412 62.300 0.246 0.000 1.084 322 V CB 0.274 32.371 31.823 0.458 0.000 0.953 322 V HN 0.123 nan 8.190 nan 0.000 0.483 323 P HA 0.220 nan 4.420 nan 0.000 0.269 323 P C -0.254 177.128 177.300 0.136 0.000 1.215 323 P CA 0.075 63.254 63.100 0.132 0.000 0.780 323 P CB 0.398 32.166 31.700 0.113 0.000 0.898 324 S N 2.592 118.351 115.700 0.098 0.000 2.593 324 S HA 0.325 4.784 4.470 -0.020 0.000 0.269 324 S C -2.060 172.591 174.600 0.085 0.000 1.334 324 S CA -0.713 57.537 58.200 0.083 0.000 1.015 324 S CB -0.580 62.654 63.200 0.057 0.000 0.912 324 S HN 0.407 nan 8.310 nan 0.000 0.541 325 P HA 0.210 nan 4.420 nan 0.000 0.274 325 P C -0.019 177.314 177.300 0.056 0.000 1.237 325 P CA -0.508 62.639 63.100 0.078 0.000 0.793 325 P CB 0.070 31.802 31.700 0.054 0.000 0.977 326 T N -2.384 112.208 114.554 0.063 0.000 2.788 326 T HA 0.149 4.487 4.350 -0.020 0.000 0.287 326 T C 0.748 175.466 174.700 0.031 0.000 1.007 326 T CA -0.366 61.762 62.100 0.046 0.000 1.005 326 T CB 0.201 69.099 68.868 0.050 0.000 1.012 326 T HN 0.204 nan 8.240 nan 0.000 0.530 327 D N 0.107 120.519 120.400 0.020 0.000 2.310 327 D HA -0.030 4.598 4.640 -0.020 0.000 0.212 327 D C 1.285 177.586 176.300 0.002 0.000 0.965 327 D CA 0.654 54.655 54.000 0.003 0.000 0.879 327 D CB -0.114 40.691 40.800 0.009 0.000 0.921 327 D HN 0.550 nan 8.370 nan 0.000 0.510 328 D N 0.442 120.860 120.400 0.030 0.000 2.234 328 D HA -0.053 4.575 4.640 -0.020 0.000 0.205 328 D C 1.785 178.134 176.300 0.082 0.000 0.962 328 D CA 0.605 54.635 54.000 0.050 0.000 0.855 328 D CB 0.205 41.040 40.800 0.059 0.000 0.951 328 D HN 0.392 nan 8.370 nan 0.000 0.500 329 E N -0.200 120.057 120.200 0.094 0.000 2.057 329 E HA 0.034 4.373 4.350 -0.020 0.000 0.190 329 E C 0.761 177.316 176.600 -0.076 0.000 0.969 329 E CA 0.271 56.777 56.400 0.177 0.000 0.812 329 E CB 0.774 30.637 29.700 0.271 0.000 0.777 329 E HN 0.049 nan 8.360 nan 0.000 0.455 330 V N -0.391 119.450 119.914 -0.123 0.000 2.588 330 V HA 0.469 4.577 4.120 -0.020 0.000 0.304 330 V C -1.169 174.797 176.094 -0.214 0.000 1.042 330 V CA -1.186 60.970 62.300 -0.239 0.000 0.877 330 V CB 1.712 33.405 31.823 -0.218 0.000 0.996 330 V HN 0.261 nan 8.190 nan 0.000 0.425 331 C N 7.611 126.695 119.300 -0.361 0.000 2.281 331 C HA 0.688 5.137 4.460 -0.020 0.000 0.325 331 C C -0.021 174.930 174.990 -0.065 0.000 1.282 331 C CA -0.629 58.244 59.018 -0.241 0.000 1.640 331 C CB -0.855 26.642 27.740 -0.405 0.000 2.288 331 C HN 0.885 nan 8.230 nan 0.000 0.507 332 I N 7.371 127.947 120.570 0.011 0.000 2.331 332 I HA 0.481 4.639 4.170 -0.020 0.000 0.292 332 I C 0.130 176.312 176.117 0.108 0.000 0.998 332 I CA -0.147 61.189 61.300 0.060 0.000 1.267 332 I CB 1.250 39.268 38.000 0.029 0.000 1.386 332 I HN 0.603 nan 8.210 nan 0.000 0.476 333 V N 2.717 122.717 119.914 0.143 0.000 2.914 333 V HA 0.498 4.606 4.120 -0.020 0.000 0.314 333 V C 0.507 176.663 176.094 0.103 0.000 1.084 333 V CA -0.672 61.714 62.300 0.144 0.000 0.963 333 V CB 2.196 34.147 31.823 0.213 0.000 1.025 333 V HN 0.627 nan 8.190 nan 0.000 0.432 334 E N 1.933 122.187 120.200 0.091 0.000 2.076 334 E HA 0.048 4.386 4.350 -0.020 0.000 0.190 334 E C 0.105 176.748 176.600 0.072 0.000 0.979 334 E CA 1.769 58.213 56.400 0.074 0.000 0.807 334 E CB 0.152 29.894 29.700 0.070 0.000 0.761 334 E HN 1.079 nan 8.360 nan 0.000 0.454 335 D N -2.998 117.453 120.400 0.084 0.000 2.759 335 D HA 0.219 4.848 4.640 -0.020 0.000 0.321 335 D C 1.000 177.319 176.300 0.031 0.000 1.267 335 D CA -0.237 53.797 54.000 0.057 0.000 0.933 335 D CB 0.002 40.860 40.800 0.097 0.000 1.431 335 D HN -0.123 nan 8.370 nan 0.000 0.504 336 G N -1.371 107.373 108.800 -0.094 0.000 2.484 336 G HA2 -0.152 3.797 3.960 -0.020 0.000 0.218 336 G HA3 -0.152 3.797 3.960 -0.020 0.000 0.218 336 G C 0.608 175.421 174.900 -0.145 0.000 1.130 336 G CA 0.575 45.582 45.100 -0.155 0.000 0.784 336 G HN 0.418 nan 8.290 nan 0.000 0.543 337 Y N 0.301 120.618 120.300 0.029 0.000 2.220 337 Y HA 0.051 4.589 4.550 -0.019 0.000 0.291 337 Y C 2.623 178.520 175.900 -0.005 0.000 1.129 337 Y CA 1.135 59.236 58.100 0.003 0.000 1.161 337 Y CB -0.203 38.255 38.460 -0.004 0.000 0.997 337 Y HN 0.258 nan 8.280 nan 0.000 0.522 338 E N -0.087 120.216 120.200 0.170 0.000 2.106 338 E HA -0.219 4.119 4.350 -0.020 0.000 0.192 338 E C 1.993 178.630 176.600 0.063 0.000 0.984 338 E CA 0.978 57.442 56.400 0.106 0.000 0.806 338 E CB -0.301 29.467 29.700 0.114 0.000 0.750 338 E HN 0.415 nan 8.360 nan 0.000 0.458 339 F N 2.031 121.926 119.950 -0.092 0.000 2.046 339 F HA -0.244 4.272 4.527 -0.018 0.000 0.297 339 F C 2.483 178.102 175.800 -0.301 0.000 1.123 339 F CA 2.281 60.131 58.000 -0.250 0.000 1.199 339 F CB -0.535 38.231 39.000 -0.390 0.000 0.972 339 F HN -0.132 nan 8.300 nan 0.000 0.474 340 R N 0.324 120.540 120.500 -0.474 0.000 2.094 340 R HA -0.223 4.105 4.340 -0.020 0.000 0.239 340 R C 2.510 178.594 176.300 -0.359 0.000 1.137 340 R CA 2.179 57.964 56.100 -0.524 0.000 0.943 340 R CB -0.435 29.749 30.300 -0.193 0.000 0.850 340 R HN 0.306 nan 8.270 nan 0.000 0.433 341 R N -0.164 120.228 120.500 -0.180 0.000 2.083 341 R HA -0.122 4.206 4.340 -0.020 0.000 0.237 341 R C 2.277 178.509 176.300 -0.114 0.000 1.137 341 R CA 1.739 57.776 56.100 -0.106 0.000 0.951 341 R CB -0.137 30.144 30.300 -0.031 0.000 0.851 341 R HN 0.317 nan 8.270 nan 0.000 0.434 342 E N -0.123 120.009 120.200 -0.112 0.000 2.107 342 E HA -0.159 4.179 4.350 -0.020 0.000 0.191 342 E C 1.721 178.295 176.600 -0.042 0.000 0.982 342 E CA 0.834 57.232 56.400 -0.004 0.000 0.809 342 E CB -0.260 29.541 29.700 0.168 0.000 0.756 342 E HN 0.336 nan 8.360 nan 0.000 0.459 343 F N 1.822 121.414 119.950 -0.598 0.000 2.102 343 F HA -0.229 4.289 4.527 -0.016 0.000 0.298 343 F C 2.248 177.805 175.800 -0.405 0.000 1.105 343 F CA 1.200 58.740 58.000 -0.766 0.000 1.239 343 F CB 0.337 38.408 39.000 -1.547 0.000 0.991 343 F HN -0.035 nan 8.300 nan 0.000 0.474 344 E N 0.590 120.613 120.200 -0.296 0.000 2.110 344 E HA -0.189 4.150 4.350 -0.020 0.000 0.193 344 E C 1.974 178.476 176.600 -0.163 0.000 0.988 344 E CA 1.179 57.434 56.400 -0.243 0.000 0.804 344 E CB -0.182 29.420 29.700 -0.163 0.000 0.745 344 E HN 0.343 nan 8.360 nan 0.000 0.458 345 K N -0.141 120.195 120.400 -0.106 0.000 2.097 345 K HA -0.058 4.250 4.320 -0.020 0.000 0.206 345 K C 1.659 178.233 176.600 -0.044 0.000 1.049 345 K CA 0.888 57.145 56.287 -0.051 0.000 0.933 345 K CB -0.118 32.375 32.500 -0.012 0.000 0.717 345 K HN 0.173 nan 8.250 nan 0.000 0.442 346 L N -0.228 120.964 121.223 -0.052 0.000 2.599 346 L HA 0.070 4.398 4.340 -0.020 0.000 0.230 346 L C 1.034 177.862 176.870 -0.070 0.000 1.141 346 L CA 0.373 55.205 54.840 -0.014 0.000 0.877 346 L CB -0.010 42.100 42.059 0.084 0.000 1.009 346 L HN 0.467 nan 8.230 nan 0.000 0.447 347 G N -0.797 107.920 108.800 -0.138 0.000 2.159 347 G HA2 -0.113 3.835 3.960 -0.020 0.000 0.227 347 G HA3 -0.113 3.835 3.960 -0.020 0.000 0.227 347 G C 0.719 175.467 174.900 -0.253 0.000 0.986 347 G CA -0.099 44.920 45.100 -0.134 0.000 0.651 347 G HN 0.753 nan 8.290 nan 0.000 0.523 348 G N -0.280 108.195 108.800 -0.542 0.000 2.569 348 G HA2 0.173 4.121 3.960 -0.020 0.000 0.259 348 G HA3 0.173 4.121 3.960 -0.020 0.000 0.259 348 G C 1.444 175.832 174.900 -0.854 0.000 1.263 348 G CA 1.997 46.509 45.100 -0.981 0.000 0.928 348 G HN 1.897 nan 8.290 nan 0.000 0.572 349 A N -1.347 121.211 122.820 -0.436 0.000 1.972 349 A HA 0.039 4.347 4.320 -0.020 0.000 0.219 349 A C 1.963 179.737 177.584 0.318 0.000 1.169 349 A CA 2.543 54.679 52.037 0.165 0.000 0.635 349 A CB -0.466 18.746 19.000 0.354 0.000 0.810 349 A HN 0.676 nan 8.150 nan 0.000 0.446 350 D N -0.501 119.990 120.400 0.151 0.000 2.310 350 D HA -0.052 4.577 4.640 -0.020 0.000 0.212 350 D C 0.524 176.916 176.300 0.154 0.000 0.965 350 D CA 0.971 55.070 54.000 0.166 0.000 0.879 350 D CB -0.218 40.642 40.800 0.099 0.000 0.921 350 D HN 0.451 nan 8.370 nan 0.000 0.510 351 N N -0.780 117.997 118.700 0.128 0.000 2.238 351 N HA 0.031 4.760 4.740 -0.020 0.000 0.235 351 N C -0.838 174.837 175.510 0.276 0.000 1.209 351 N CA -0.503 52.636 53.050 0.149 0.000 0.879 351 N CB 0.317 38.846 38.487 0.070 0.000 1.136 351 N HN 0.066 nan 8.380 nan 0.000 0.517 352 W N 1.335 122.723 121.300 0.146 0.000 2.591 352 W HA 0.354 4.992 4.660 -0.037 0.000 0.330 352 W C 0.923 177.642 176.519 0.334 0.000 1.435 352 W CA -0.295 57.225 57.345 0.292 0.000 1.350 352 W CB -0.132 29.623 29.460 0.490 0.000 1.434 352 W HN 0.168 nan 8.180 nan 0.000 0.553 353 G N 4.951 114.074 108.800 0.538 0.000 2.797 353 G HA2 0.058 4.006 3.960 -0.020 0.000 0.209 353 G HA3 0.058 4.006 3.960 -0.020 0.000 0.209 353 G C -0.020 175.118 174.900 0.397 0.000 1.080 353 G CA -0.393 44.905 45.100 0.330 0.000 0.897 353 G HN 0.346 nan 8.290 nan 0.000 0.641 354 K N 0.130 120.791 120.400 0.435 0.000 2.238 354 K HA 0.750 5.058 4.320 -0.020 0.000 0.239 354 K C -0.356 176.282 176.600 0.063 0.000 0.987 354 K CA -0.832 55.575 56.287 0.201 0.000 0.857 354 K CB 2.646 35.168 32.500 0.038 0.000 1.154 354 K HN 0.101 nan 8.250 nan 0.000 0.439 355 V N 0.606 120.284 119.914 -0.392 0.000 2.785 355 V HA 0.532 4.640 4.120 -0.020 0.000 0.300 355 V C -1.303 174.634 176.094 -0.262 0.000 1.062 355 V CA -0.364 61.755 62.300 -0.302 0.000 1.029 355 V CB 0.145 31.562 31.823 -0.676 0.000 1.024 355 V HN 0.699 nan 8.190 nan 0.000 0.477 356 F N 5.322 125.308 119.950 0.059 0.000 2.529 356 F HA 0.634 5.142 4.527 -0.031 0.000 0.320 356 F C 0.038 175.810 175.800 -0.047 0.000 1.118 356 F CA -0.668 57.364 58.000 0.054 0.000 0.915 356 F CB 2.181 41.264 39.000 0.139 0.000 1.161 356 F HN 0.463 nan 8.300 nan 0.000 0.445 357 M N 4.970 124.633 119.600 0.105 0.000 2.167 357 M HA 0.496 4.964 4.480 -0.020 0.000 0.333 357 M C -1.781 174.562 176.300 0.071 0.000 1.030 357 M CA -0.691 54.630 55.300 0.035 0.000 0.963 357 M CB 1.366 33.950 32.600 -0.027 0.000 1.589 357 M HN 0.330 nan 8.290 nan 0.000 0.431 358 V N 7.088 127.020 119.914 0.031 0.000 2.328 358 V HA 0.286 4.394 4.120 -0.020 0.000 0.278 358 V C 0.992 177.106 176.094 0.034 0.000 1.021 358 V CA -0.492 61.819 62.300 0.018 0.000 0.838 358 V CB 1.108 32.877 31.823 -0.090 0.000 0.999 358 V HN 0.866 nan 8.190 nan 0.000 0.447 359 K N 1.715 122.143 120.400 0.046 0.000 2.057 359 K HA -0.046 4.263 4.320 -0.020 0.000 0.207 359 K C 0.673 177.306 176.600 0.056 0.000 1.049 359 K CA 1.208 57.524 56.287 0.049 0.000 0.931 359 K CB 0.189 32.718 32.500 0.048 0.000 0.714 359 K HN 0.674 nan 8.250 nan 0.000 0.440 360 D N -0.333 120.095 120.400 0.046 0.000 2.649 360 D HA 0.094 4.723 4.640 -0.020 0.000 0.249 360 D C 0.575 176.878 176.300 0.005 0.000 1.112 360 D CA -0.302 53.724 54.000 0.044 0.000 0.850 360 D CB 1.511 42.340 40.800 0.047 0.000 1.399 360 D HN -0.009 nan 8.370 nan 0.000 0.503 361 M N 1.259 120.854 119.600 -0.008 0.000 2.562 361 M HA 0.105 4.573 4.480 -0.020 0.000 0.257 361 M C 0.380 176.596 176.300 -0.141 0.000 1.099 361 M CA 0.252 55.495 55.300 -0.095 0.000 1.099 361 M CB -0.155 32.348 32.600 -0.162 0.000 1.427 361 M HN 0.053 nan 8.290 nan 0.000 0.489 362 D N 1.907 122.254 120.400 -0.089 0.000 2.581 362 D HA 0.233 4.861 4.640 -0.020 0.000 0.238 362 D C 1.254 177.354 176.300 -0.334 0.000 1.145 362 D CA 2.294 56.233 54.000 -0.100 0.000 0.866 362 D CB 0.332 41.158 40.800 0.044 0.000 1.151 362 D HN 0.629 nan 8.370 nan 0.000 0.500 363 G N 2.891 111.376 108.800 -0.525 0.000 2.232 363 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.226 363 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.226 363 G C 1.182 175.768 174.900 -0.524 0.000 0.996 363 G CA 0.227 44.682 45.100 -1.075 0.000 0.626 363 G HN 0.518 nan 8.290 nan 0.000 0.509 364 L N 0.709 121.730 121.223 -0.335 0.000 2.395 364 L HA 0.142 4.470 4.340 -0.020 0.000 0.218 364 L C 1.183 177.940 176.870 -0.188 0.000 1.130 364 L CA 0.755 55.458 54.840 -0.229 0.000 0.826 364 L CB -0.420 41.490 42.059 -0.248 0.000 0.941 364 L HN 0.373 nan 8.230 nan 0.000 0.451 365 N N 0.888 119.471 118.700 -0.196 0.000 2.725 365 N HA -0.237 4.491 4.740 -0.020 0.000 0.251 365 N C -0.075 175.316 175.510 -0.199 0.000 1.031 365 N CA 0.932 53.884 53.050 -0.163 0.000 0.720 365 N CB -0.948 37.466 38.487 -0.122 0.000 0.930 365 N HN 0.402 nan 8.380 nan 0.000 0.543 366 M N 0.946 120.406 119.600 -0.234 0.000 2.044 366 M HA 0.133 4.601 4.480 -0.020 0.000 0.333 366 M C -0.370 175.770 176.300 -0.266 0.000 1.004 366 M CA -0.285 54.844 55.300 -0.286 0.000 0.954 366 M CB 0.663 33.065 32.600 -0.330 0.000 1.468 366 M HN -0.030 nan 8.290 nan 0.000 0.414 367 T N 6.642 121.054 114.554 -0.236 0.000 2.817 367 T HA 0.295 4.633 4.350 -0.020 0.000 0.295 367 T C -0.084 174.455 174.700 -0.268 0.000 0.958 367 T CA 0.139 62.108 62.100 -0.218 0.000 1.157 367 T CB 0.096 68.856 68.868 -0.179 0.000 0.898 367 T HN 0.596 nan 8.240 nan 0.000 0.536 368 M N 3.487 122.915 119.600 -0.287 0.000 2.593 368 M HA 0.440 4.909 4.480 -0.020 0.000 0.290 368 M C -2.545 173.543 176.300 -0.353 0.000 1.244 368 M CA -2.858 52.228 55.300 -0.356 0.000 0.857 368 M CB 1.567 33.976 32.600 -0.319 0.000 1.738 368 M HN 0.208 nan 8.290 nan 0.000 0.461 369 P HA 0.201 nan 4.420 nan 0.000 0.271 369 P C -0.876 176.299 177.300 -0.208 0.000 1.218 369 P CA -0.131 62.669 63.100 -0.501 0.000 0.780 369 P CB 0.315 31.336 31.700 -1.131 0.000 0.901 370 K N 3.474 123.819 120.400 -0.091 0.000 2.326 370 K HA 0.231 4.539 4.320 -0.020 0.000 0.275 370 K C -2.067 174.581 176.600 0.079 0.000 1.018 370 K CA -1.378 54.910 56.287 0.002 0.000 0.962 370 K CB -0.642 31.866 32.500 0.015 0.000 0.953 370 K HN 0.372 nan 8.250 nan 0.000 0.475 371 P HA -0.131 nan 4.420 nan 0.000 0.267 371 P C 0.780 178.153 177.300 0.122 0.000 1.195 371 P CA 0.892 64.061 63.100 0.114 0.000 0.773 371 P CB 0.435 32.185 31.700 0.084 0.000 0.837 372 G N 0.659 109.537 108.800 0.129 0.000 2.279 372 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.223 372 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.223 372 G C 0.114 175.092 174.900 0.130 0.000 1.015 372 G CA -0.312 44.852 45.100 0.106 0.000 0.621 372 G HN 0.555 nan 8.290 nan 0.000 0.506 373 F N 3.791 123.762 119.950 0.035 0.000 2.538 373 F HA 0.470 4.985 4.527 -0.020 0.000 0.371 373 F C 0.627 176.460 175.800 0.055 0.000 1.087 373 F CA 0.718 58.742 58.000 0.039 0.000 1.250 373 F CB 0.621 39.644 39.000 0.038 0.000 1.110 373 F HN 0.486 nan 8.300 nan 0.000 0.570 374 D N 3.977 124.201 120.400 -0.294 0.000 2.812 374 D HA 0.090 4.718 4.640 -0.020 0.000 0.318 374 D C 0.372 176.526 176.300 -0.243 0.000 1.234 374 D CA -0.662 53.269 54.000 -0.115 0.000 0.989 374 D CB 0.188 40.968 40.800 -0.033 0.000 1.442 374 D HN 0.419 nan 8.370 nan 0.000 0.537 375 L N 0.294 121.434 121.223 -0.138 0.000 2.129 375 L HA -0.118 4.210 4.340 -0.020 0.000 0.212 375 L C 1.819 178.602 176.870 -0.144 0.000 1.087 375 L CA 1.975 56.721 54.840 -0.156 0.000 0.757 375 L CB -0.808 41.115 42.059 -0.226 0.000 0.896 375 L HN 0.390 nan 8.230 nan 0.000 0.434 376 E N -0.108 120.006 120.200 -0.143 0.000 2.077 376 E HA -0.230 4.108 4.350 -0.020 0.000 0.193 376 E C 1.811 178.292 176.600 -0.199 0.000 0.989 376 E CA 1.755 58.080 56.400 -0.126 0.000 0.800 376 E CB -0.397 29.246 29.700 -0.094 0.000 0.746 376 E HN 0.643 nan 8.360 nan 0.000 0.452 377 D N 0.463 120.635 120.400 -0.380 0.000 2.178 377 D HA -0.098 4.531 4.640 -0.020 0.000 0.202 377 D C 2.106 178.221 176.300 -0.308 0.000 0.974 377 D CA 0.621 54.348 54.000 -0.455 0.000 0.841 377 D CB -0.107 40.110 40.800 -0.972 0.000 0.953 377 D HN -0.021 nan 8.370 nan 0.000 0.478 378 V N 0.602 120.346 119.914 -0.282 0.000 2.295 378 V HA -0.189 3.919 4.120 -0.020 0.000 0.246 378 V C 2.413 178.447 176.094 -0.101 0.000 1.049 378 V CA 1.388 63.634 62.300 -0.090 0.000 1.024 378 V CB -0.566 31.236 31.823 -0.034 0.000 0.648 378 V HN 0.186 nan 8.190 nan 0.000 0.447 379 V N -0.365 119.493 119.914 -0.092 0.000 2.626 379 V HA -0.217 3.892 4.120 -0.020 0.000 0.252 379 V C 2.397 178.458 176.094 -0.055 0.000 1.067 379 V CA 2.074 64.337 62.300 -0.063 0.000 1.081 379 V CB -0.395 31.416 31.823 -0.020 0.000 0.686 379 V HN 0.558 nan 8.190 nan 0.000 0.468 380 K N -0.156 120.205 120.400 -0.066 0.000 2.062 380 K HA 0.038 4.346 4.320 -0.020 0.000 0.205 380 K C 1.970 178.546 176.600 -0.040 0.000 1.051 380 K CA 1.840 58.099 56.287 -0.048 0.000 0.941 380 K CB -0.218 32.249 32.500 -0.056 0.000 0.719 380 K HN 0.489 nan 8.250 nan 0.000 0.440 381 I N 0.617 121.157 120.570 -0.051 0.000 2.233 381 I HA -0.228 3.930 4.170 -0.020 0.000 0.243 381 I C 2.164 178.244 176.117 -0.061 0.000 1.093 381 I CA 0.931 62.209 61.300 -0.037 0.000 1.380 381 I CB -0.117 37.874 38.000 -0.016 0.000 1.067 381 I HN 0.156 nan 8.210 nan 0.000 0.413 382 M N 0.293 119.822 119.600 -0.118 0.000 2.388 382 M HA 0.212 4.680 4.480 -0.020 0.000 0.265 382 M C 1.017 177.268 176.300 -0.082 0.000 1.088 382 M CA 0.737 55.907 55.300 -0.216 0.000 1.134 382 M CB -1.043 31.267 32.600 -0.482 0.000 1.384 382 M HN 0.327 nan 8.290 nan 0.000 0.447 383 G N -0.223 108.561 108.800 -0.027 0.000 2.770 383 G HA2 -0.111 3.837 3.960 -0.020 0.000 0.686 383 G HA3 -0.111 3.837 3.960 -0.020 0.000 0.686 383 G C 0.243 175.179 174.900 0.060 0.000 1.180 383 G CA -0.243 44.881 45.100 0.040 0.000 0.767 383 G HN 0.141 nan 8.290 nan 0.000 0.646 384 S N 0.154 115.884 115.700 0.050 0.000 2.423 384 S HA -0.031 4.427 4.470 -0.020 0.000 0.231 384 S C 1.597 176.239 174.600 0.070 0.000 1.014 384 S CA 1.933 60.165 58.200 0.053 0.000 0.965 384 S CB -0.067 63.158 63.200 0.042 0.000 0.785 384 S HN 0.651 nan 8.310 nan 0.000 0.495 385 D N -0.523 119.923 120.400 0.076 0.000 2.349 385 D HA 0.136 4.765 4.640 -0.020 0.000 0.214 385 D C -0.030 176.309 176.300 0.065 0.000 1.063 385 D CA -0.118 53.919 54.000 0.062 0.000 0.847 385 D CB -0.039 40.787 40.800 0.043 0.000 0.933 385 D HN 0.395 nan 8.370 nan 0.000 0.513 386 Y N 2.462 122.742 120.300 -0.033 0.000 2.632 386 Y HA -0.016 4.522 4.550 -0.019 0.000 0.329 386 Y C 0.452 176.303 175.900 -0.082 0.000 1.174 386 Y CA 0.114 58.180 58.100 -0.055 0.000 1.469 386 Y CB 0.295 38.714 38.460 -0.068 0.000 1.242 386 Y HN -0.100 nan 8.280 nan 0.000 0.540 387 E N 5.296 125.323 120.200 -0.289 0.000 2.249 387 E HA 0.381 4.719 4.350 -0.020 0.000 0.280 387 E C -1.237 175.244 176.600 -0.197 0.000 1.016 387 E CA -0.731 55.559 56.400 -0.183 0.000 0.830 387 E CB 2.296 31.892 29.700 -0.175 0.000 1.081 387 E HN 0.438 nan 8.360 nan 0.000 0.395 388 V N 2.582 122.414 119.914 -0.136 0.000 2.735 388 V HA 0.200 4.308 4.120 -0.020 0.000 0.310 388 V C -1.088 174.925 176.094 -0.133 0.000 1.061 388 V CA -0.868 61.324 62.300 -0.180 0.000 0.913 388 V CB 2.141 33.686 31.823 -0.463 0.000 1.005 388 V HN 0.537 nan 8.190 nan 0.000 0.428 389 D N 3.777 124.123 120.400 -0.091 0.000 2.401 389 D HA 0.394 5.022 4.640 -0.020 0.000 0.254 389 D C -0.108 176.202 176.300 0.017 0.000 1.192 389 D CA 0.764 54.745 54.000 -0.032 0.000 0.885 389 D CB 1.025 41.797 40.800 -0.046 0.000 1.147 389 D HN 0.737 nan 8.370 nan 0.000 0.478 390 T N 2.766 117.370 114.554 0.083 0.000 2.876 390 T HA 0.474 4.812 4.350 -0.020 0.000 0.289 390 T C 0.493 175.316 174.700 0.205 0.000 1.014 390 T CA -0.630 61.573 62.100 0.172 0.000 0.986 390 T CB 1.064 70.045 68.868 0.188 0.000 1.021 390 T HN 0.145 nan 8.240 nan 0.000 0.458 391 I N 2.746 123.435 120.570 0.198 0.000 2.371 391 I HA 0.176 4.335 4.170 -0.020 0.000 0.290 391 I C 0.246 176.506 176.117 0.238 0.000 1.028 391 I CA -0.450 60.934 61.300 0.141 0.000 1.345 391 I CB 0.737 38.757 38.000 0.032 0.000 1.407 391 I HN 0.547 nan 8.210 nan 0.000 0.501 392 D N 6.948 127.501 120.400 0.254 0.000 2.411 392 D HA 0.103 4.731 4.640 -0.020 0.000 0.225 392 D C 0.899 177.213 176.300 0.024 0.000 1.156 392 D CA -0.227 53.879 54.000 0.178 0.000 0.874 392 D CB 1.403 42.530 40.800 0.545 0.000 1.034 392 D HN 0.261 nan 8.370 nan 0.000 0.502 393 V N 4.668 124.490 119.914 -0.154 0.000 2.287 393 V HA -0.292 3.816 4.120 -0.020 0.000 0.248 393 V C 1.645 177.803 176.094 0.106 0.000 1.053 393 V CA 1.436 63.686 62.300 -0.083 0.000 1.027 393 V CB -0.807 30.898 31.823 -0.197 0.000 0.646 393 V HN 0.591 nan 8.190 nan 0.000 0.447 394 Y N 0.020 120.370 120.300 0.084 0.000 2.352 394 Y HA -0.068 4.470 4.550 -0.021 0.000 0.292 394 Y C 2.280 178.373 175.900 0.322 0.000 1.136 394 Y CA 1.137 59.338 58.100 0.169 0.000 1.227 394 Y CB -0.900 37.595 38.460 0.057 0.000 0.991 394 Y HN 0.349 nan 8.280 nan 0.000 0.545 395 N N 0.014 118.978 118.700 0.440 0.000 2.398 395 N HA -0.060 4.668 4.740 -0.020 0.000 0.188 395 N C -0.105 175.382 175.510 -0.039 0.000 1.122 395 N CA 0.195 53.449 53.050 0.341 0.000 0.866 395 N CB -0.010 38.712 38.487 0.391 0.000 0.970 395 N HN -0.029 nan 8.380 nan 0.000 0.462 396 Q N -0.088 119.663 119.800 -0.081 0.000 2.417 396 Q HA -0.177 4.151 4.340 -0.020 0.000 0.350 396 Q C -0.936 174.872 176.000 -0.320 0.000 1.364 396 Q CA 0.764 56.399 55.803 -0.279 0.000 1.024 396 Q CB -2.026 26.375 28.738 -0.561 0.000 1.235 396 Q HN 0.310 nan 8.270 nan 0.000 0.388 397 S N -1.049 114.530 115.700 -0.203 0.000 2.651 397 S HA 0.645 5.103 4.470 -0.020 0.000 0.279 397 S C -0.264 174.133 174.600 -0.338 0.000 1.148 397 S CA -0.684 57.316 58.200 -0.335 0.000 0.837 397 S CB 2.315 65.263 63.200 -0.420 0.000 1.138 397 S HN 0.151 nan 8.310 nan 0.000 0.478 398 T N 2.082 116.358 114.554 -0.464 0.000 2.797 398 T HA 0.695 5.033 4.350 -0.020 0.000 0.279 398 T C -1.593 172.827 174.700 -0.466 0.000 0.991 398 T CA -0.159 61.780 62.100 -0.269 0.000 0.979 398 T CB 0.296 69.151 68.868 -0.021 0.000 0.943 398 T HN 0.434 nan 8.240 nan 0.000 0.444 399 Y N 0.125 120.496 120.300 0.119 0.000 2.581 399 Y HA 0.483 5.022 4.550 -0.020 0.000 0.345 399 Y C 0.525 176.460 175.900 0.057 0.000 1.036 399 Y CA -1.185 56.969 58.100 0.090 0.000 1.042 399 Y CB 1.563 40.127 38.460 0.173 0.000 1.289 399 Y HN 0.478 nan 8.280 nan 0.000 0.471 400 S N 2.988 118.791 115.700 0.172 0.000 2.549 400 S HA 0.501 4.960 4.470 -0.020 0.000 0.279 400 S C -0.519 174.158 174.600 0.129 0.000 1.321 400 S CA -0.340 57.904 58.200 0.074 0.000 1.054 400 S CB 0.214 63.414 63.200 0.000 0.000 0.899 400 S HN 0.604 nan 8.310 nan 0.000 0.497 401 M N 2.406 122.038 119.600 0.053 0.000 2.421 401 M HA 0.434 4.903 4.480 -0.020 0.000 0.287 401 M C -1.517 174.787 176.300 0.006 0.000 1.183 401 M CA -0.831 54.496 55.300 0.044 0.000 0.916 401 M CB 1.537 34.024 32.600 -0.188 0.000 1.701 401 M HN 0.350 nan 8.290 nan 0.000 0.470 402 K N 2.008 122.441 120.400 0.055 0.000 2.382 402 K HA 0.117 4.426 4.320 -0.020 0.000 0.275 402 K C 0.700 177.328 176.600 0.046 0.000 1.009 402 K CA -0.130 56.185 56.287 0.047 0.000 0.970 402 K CB 0.610 33.156 32.500 0.077 0.000 0.934 402 K HN 0.604 nan 8.250 nan 0.000 0.479 403 L N 2.665 123.911 121.223 0.039 0.000 2.042 403 L HA -0.204 4.125 4.340 -0.020 0.000 0.210 403 L C 1.502 178.436 176.870 0.107 0.000 1.076 403 L CA 1.942 56.802 54.840 0.035 0.000 0.749 403 L CB -0.683 41.376 42.059 0.000 0.000 0.893 403 L HN 0.895 nan 8.230 nan 0.000 0.432 404 D N -2.195 118.255 120.400 0.083 0.000 2.144 404 D HA -0.177 4.451 4.640 -0.020 0.000 0.200 404 D C 1.846 178.199 176.300 0.087 0.000 0.978 404 D CA 1.601 55.649 54.000 0.080 0.000 0.833 404 D CB 0.152 40.991 40.800 0.064 0.000 0.961 404 D HN 0.297 nan 8.370 nan 0.000 0.470 405 T N -0.677 113.929 114.554 0.087 0.000 2.821 405 T HA -0.096 4.242 4.350 -0.020 0.000 0.267 405 T C 1.519 176.224 174.700 0.008 0.000 1.046 405 T CA 0.859 62.997 62.100 0.063 0.000 1.139 405 T CB -0.518 68.407 68.868 0.096 0.000 0.871 405 T HN 0.247 nan 8.240 nan 0.000 0.454 406 F N 2.201 122.096 119.950 -0.093 0.000 2.113 406 F HA -0.011 4.503 4.527 -0.022 0.000 0.297 406 F C 2.582 178.405 175.800 0.038 0.000 1.103 406 F CA 1.232 59.192 58.000 -0.067 0.000 1.248 406 F CB -0.137 38.874 39.000 0.017 0.000 0.999 406 F HN -0.112 nan 8.300 nan 0.000 0.475 407 R N 0.787 121.428 120.500 0.235 0.000 2.105 407 R HA -0.197 4.131 4.340 -0.020 0.000 0.239 407 R C 2.139 178.485 176.300 0.077 0.000 1.135 407 R CA 1.889 58.085 56.100 0.159 0.000 0.967 407 R CB -0.268 30.109 30.300 0.129 0.000 0.861 407 R HN 0.282 nan 8.270 nan 0.000 0.442 408 K N 0.305 120.727 120.400 0.036 0.000 2.026 408 K HA -0.105 4.203 4.320 -0.020 0.000 0.208 408 K C 2.149 178.739 176.600 -0.018 0.000 1.048 408 K CA 1.606 57.904 56.287 0.019 0.000 0.929 408 K CB -0.158 32.357 32.500 0.024 0.000 0.713 408 K HN 0.204 nan 8.250 nan 0.000 0.439 409 L N -0.247 120.928 121.223 -0.081 0.000 2.131 409 L HA -0.151 4.177 4.340 -0.020 0.000 0.210 409 L C 2.280 179.072 176.870 -0.130 0.000 1.092 409 L CA 0.870 55.642 54.840 -0.114 0.000 0.759 409 L CB -0.319 41.631 42.059 -0.181 0.000 0.903 409 L HN 0.100 nan 8.230 nan 0.000 0.435 410 F N 0.596 120.343 119.950 -0.338 0.000 2.206 410 F HA -0.107 4.406 4.527 -0.023 0.000 0.298 410 F C 2.684 178.404 175.800 -0.134 0.000 1.090 410 F CA 1.224 59.049 58.000 -0.291 0.000 1.323 410 F CB -0.066 38.748 39.000 -0.310 0.000 1.028 410 F HN -0.131 nan 8.300 nan 0.000 0.492 411 R N -0.461 120.072 120.500 0.055 0.000 2.092 411 R HA -0.134 4.194 4.340 -0.020 0.000 0.231 411 R C 0.310 176.575 176.300 -0.057 0.000 1.119 411 R CA 1.164 57.273 56.100 0.015 0.000 0.970 411 R CB -0.691 29.636 30.300 0.045 0.000 0.864 411 R HN 0.144 nan 8.270 nan 0.000 0.440 412 D N 1.093 121.453 120.400 -0.066 0.000 2.470 412 D HA -0.019 4.609 4.640 -0.020 0.000 0.226 412 D C 0.847 177.083 176.300 -0.106 0.000 1.196 412 D CA 0.073 54.033 54.000 -0.067 0.000 0.979 412 D CB 0.852 41.627 40.800 -0.043 0.000 1.059 412 D HN 0.161 nan 8.370 nan 0.000 0.515 413 T N 0.228 114.711 114.554 -0.118 0.000 3.035 413 T HA -0.048 4.290 4.350 -0.020 0.000 0.268 413 T C 1.486 176.130 174.700 -0.095 0.000 1.109 413 T CA 0.708 62.723 62.100 -0.142 0.000 1.119 413 T CB 0.112 68.897 68.868 -0.139 0.000 0.900 413 T HN 0.233 nan 8.240 nan 0.000 0.503 414 K N 0.809 121.170 120.400 -0.065 0.000 2.242 414 K HA 0.165 4.473 4.320 -0.020 0.000 0.200 414 K C 0.590 177.168 176.600 -0.037 0.000 1.050 414 K CA 0.253 56.513 56.287 -0.045 0.000 0.981 414 K CB 0.105 32.586 32.500 -0.032 0.000 0.795 414 K HN 0.239 nan 8.250 nan 0.000 0.477 415 N N 1.485 120.163 118.700 -0.037 0.000 2.621 415 N HA 0.114 4.842 4.740 -0.020 0.000 0.237 415 N C -1.410 174.084 175.510 -0.028 0.000 0.997 415 N CA -0.340 52.695 53.050 -0.024 0.000 0.918 415 N CB 0.513 38.992 38.487 -0.014 0.000 1.122 415 N HN -0.090 nan 8.380 nan 0.000 0.510 416 R N 3.983 124.466 120.500 -0.027 0.000 2.629 416 R HA 0.255 4.583 4.340 -0.020 0.000 0.275 416 R C -1.763 174.527 176.300 -0.017 0.000 1.719 416 R CA -1.217 54.865 56.100 -0.030 0.000 1.472 416 R CB 1.189 31.452 30.300 -0.062 0.000 1.237 416 R HN 0.459 nan 8.270 nan 0.000 0.589 417 P HA -0.133 nan 4.420 nan 0.000 0.215 417 P C -0.184 177.085 177.300 -0.052 0.000 1.153 417 P CA 0.977 64.053 63.100 -0.040 0.000 0.853 417 P CB 0.367 32.039 31.700 -0.046 0.000 0.788 418 L N -1.444 119.723 121.223 -0.094 0.000 2.354 418 L HA 0.373 4.702 4.340 -0.020 0.000 0.269 418 L C -0.362 176.210 176.870 -0.496 0.000 1.005 418 L CA -0.879 53.795 54.840 -0.278 0.000 0.819 418 L CB 1.364 43.266 42.059 -0.261 0.000 1.311 418 L HN -0.186 nan 8.230 nan 0.000 0.423 419 L N 2.633 123.338 121.223 -0.862 0.000 2.325 419 L HA 0.488 4.816 4.340 -0.020 0.000 0.279 419 L C -1.276 175.142 176.870 -0.753 0.000 1.054 419 L CA -0.676 53.756 54.840 -0.679 0.000 0.804 419 L CB 1.214 42.872 42.059 -0.669 0.000 1.200 419 L HN 0.437 nan 8.230 nan 0.000 0.436 420 Y N 1.312 121.563 120.300 -0.081 0.000 2.477 420 Y HA 0.441 4.979 4.550 -0.020 0.000 0.347 420 Y C -0.179 175.849 175.900 0.214 0.000 0.981 420 Y CA -0.961 57.181 58.100 0.071 0.000 1.033 420 Y CB 2.035 40.548 38.460 0.089 0.000 1.245 420 Y HN 0.464 nan 8.280 nan 0.000 0.455 421 N N 2.486 121.408 118.700 0.370 0.000 2.572 421 N HA 0.284 5.012 4.740 -0.020 0.000 0.287 421 N C -1.869 173.713 175.510 0.119 0.000 1.136 421 N CA -0.712 52.450 53.050 0.186 0.000 0.900 421 N CB 0.684 39.211 38.487 0.066 0.000 1.484 421 N HN 0.434 nan 8.380 nan 0.000 0.526 422 F N 2.374 122.286 119.950 -0.063 0.000 2.421 422 F HA 0.587 5.104 4.527 -0.016 0.000 0.337 422 F C -0.045 175.648 175.800 -0.178 0.000 1.105 422 F CA -0.899 56.998 58.000 -0.171 0.000 1.049 422 F CB 0.915 39.728 39.000 -0.310 0.000 1.139 422 F HN 0.339 nan 8.300 nan 0.000 0.479 423 L N 1.670 122.940 121.223 0.078 0.000 2.858 423 L HA 0.278 4.606 4.340 -0.020 0.000 0.251 423 L C 0.502 177.236 176.870 -0.226 0.000 1.149 423 L CA 0.138 54.924 54.840 -0.089 0.000 0.955 423 L CB 0.195 42.143 42.059 -0.185 0.000 1.289 423 L HN 0.765 nan 8.230 nan 0.000 0.542 424 S N 0.608 116.276 115.700 -0.053 0.000 2.855 424 S HA 0.230 4.688 4.470 -0.020 0.000 0.249 424 S C -0.026 174.718 174.600 0.240 0.000 1.033 424 S CA -0.360 57.756 58.200 -0.139 0.000 1.038 424 S CB 0.472 63.611 63.200 -0.102 0.000 0.960 424 S HN 0.093 nan 8.310 nan 0.000 0.548 425 L N 3.710 125.101 121.223 0.280 0.000 2.385 425 L HA 0.371 4.699 4.340 -0.020 0.000 0.285 425 L C 0.037 177.164 176.870 0.430 0.000 1.125 425 L CA 0.399 55.371 54.840 0.220 0.000 0.890 425 L CB -0.252 41.786 42.059 -0.034 0.000 1.251 425 L HN 0.049 nan 8.230 nan 0.000 0.445 426 E N 4.406 124.789 120.200 0.305 0.000 2.167 426 E HA 0.113 4.451 4.350 -0.020 0.000 0.284 426 E C -0.295 176.309 176.600 0.006 0.000 1.016 426 E CA -0.214 56.146 56.400 -0.066 0.000 0.817 426 E CB 0.718 30.248 29.700 -0.283 0.000 1.080 426 E HN 0.570 nan 8.360 nan 0.000 0.397 427 F N 1.447 121.364 119.950 -0.055 0.000 2.683 427 F HA 0.209 4.723 4.527 -0.023 0.000 0.306 427 F C 1.423 177.199 175.800 -0.040 0.000 1.102 427 F CA -0.267 57.711 58.000 -0.038 0.000 1.244 427 F CB -0.239 38.755 39.000 -0.010 0.000 1.029 427 F HN 0.244 nan 8.300 nan 0.000 0.545 428 S N -0.023 115.468 115.700 -0.349 0.000 2.500 428 S HA -0.219 4.239 4.470 -0.020 0.000 0.239 428 S C 1.189 175.744 174.600 -0.075 0.000 0.989 428 S CA 1.262 59.313 58.200 -0.249 0.000 0.951 428 S CB -0.730 62.284 63.200 -0.311 0.000 0.759 428 S HN 0.647 nan 8.310 nan 0.000 0.523 429 D N 0.234 120.619 120.400 -0.025 0.000 2.369 429 D HA 0.104 4.732 4.640 -0.020 0.000 0.211 429 D C 0.060 176.392 176.300 0.054 0.000 1.077 429 D CA -0.375 53.630 54.000 0.009 0.000 0.842 429 D CB -0.930 39.871 40.800 0.001 0.000 0.947 429 D HN 0.487 nan 8.370 nan 0.000 0.509 430 N N 0.696 119.453 118.700 0.095 0.000 2.408 430 N HA 0.065 4.793 4.740 -0.020 0.000 0.257 430 N C 0.768 176.326 175.510 0.080 0.000 1.064 430 N CA -0.348 52.756 53.050 0.090 0.000 0.952 430 N CB 0.611 39.152 38.487 0.090 0.000 1.093 430 N HN -0.217 nan 8.380 nan 0.000 0.490 431 N N 2.138 120.866 118.700 0.048 0.000 2.289 431 N HA -0.182 4.546 4.740 -0.020 0.000 0.184 431 N C 1.045 176.572 175.510 0.028 0.000 1.016 431 N CA 0.837 53.907 53.050 0.033 0.000 0.872 431 N CB 0.062 38.560 38.487 0.019 0.000 0.973 431 N HN 0.748 nan 8.380 nan 0.000 0.433 432 E N -0.274 119.942 120.200 0.026 0.000 2.042 432 E HA 0.003 4.341 4.350 -0.020 0.000 0.189 432 E C 1.728 178.332 176.600 0.006 0.000 0.974 432 E CA 0.439 56.846 56.400 0.012 0.000 0.806 432 E CB 0.089 29.794 29.700 0.007 0.000 0.769 432 E HN 0.006 nan 8.360 nan 0.000 0.451 433 M N 1.682 121.291 119.600 0.014 0.000 2.149 433 M HA -0.166 4.302 4.480 -0.020 0.000 0.261 433 M C 2.104 178.481 176.300 0.128 0.000 1.064 433 M CA 1.634 56.906 55.300 -0.047 0.000 1.102 433 M CB -0.750 31.776 32.600 -0.123 0.000 1.369 433 M HN 0.140 nan 8.290 nan 0.000 0.408 434 K N -0.846 119.700 120.400 0.243 0.000 2.515 434 K HA -0.099 4.209 4.320 -0.020 0.000 0.196 434 K C 0.931 177.592 176.600 0.101 0.000 1.038 434 K CA 0.947 57.382 56.287 0.246 0.000 0.967 434 K CB -0.014 32.557 32.500 0.117 0.000 0.780 434 K HN 0.217 nan 8.250 nan 0.000 0.483 435 E N 0.527 120.746 120.200 0.032 0.000 2.447 435 E HA 0.136 4.474 4.350 -0.020 0.000 0.204 435 E C 1.694 178.241 176.600 -0.089 0.000 0.977 435 E CA 0.221 56.604 56.400 -0.029 0.000 0.950 435 E CB 0.190 29.871 29.700 -0.032 0.000 0.975 435 E HN 0.372 nan 8.360 nan 0.000 0.496 436 I N 0.593 121.082 120.570 -0.135 0.000 2.703 436 I HA 0.024 4.183 4.170 -0.020 0.000 0.259 436 I C 0.792 176.670 176.117 -0.398 0.000 1.151 436 I CA 0.409 61.540 61.300 -0.282 0.000 1.470 436 I CB 0.396 38.180 38.000 -0.360 0.000 1.112 436 I HN -0.145 nan 8.210 nan 0.000 0.437 437 A N 1.336 123.967 122.820 -0.315 0.000 2.375 437 A HA 0.661 4.969 4.320 -0.020 0.000 0.291 437 A C -0.637 176.961 177.584 0.024 0.000 1.160 437 A CA -0.529 51.321 52.037 -0.312 0.000 0.747 437 A CB 0.627 19.177 19.000 -0.751 0.000 1.170 437 A HN 0.029 nan 8.150 nan 0.000 0.458 438 K N 2.271 122.624 120.400 -0.078 0.000 2.350 438 K HA 0.678 4.986 4.320 -0.020 0.000 0.241 438 K C -2.970 173.486 176.600 -0.241 0.000 0.994 438 K CA -2.149 54.083 56.287 -0.092 0.000 0.839 438 K CB 1.806 34.225 32.500 -0.135 0.000 1.244 438 K HN 0.336 nan 8.250 nan 0.000 0.443 439 P HA 0.113 nan 4.420 nan 0.000 0.272 439 P C -2.551 174.324 177.300 -0.707 0.000 1.223 439 P CA -1.186 61.356 63.100 -0.929 0.000 0.784 439 P CB -0.211 31.068 31.700 -0.702 0.000 0.923 440 P HA 0.027 nan 4.420 nan 0.000 0.267 440 P C 1.132 178.136 177.300 -0.493 0.000 1.201 440 P CA 0.107 62.888 63.100 -0.532 0.000 0.775 440 P CB 0.415 31.808 31.700 -0.511 0.000 0.854 441 R N 1.896 122.231 120.500 -0.276 0.000 2.081 441 R HA -0.159 4.169 4.340 -0.020 0.000 0.235 441 R C 2.137 178.321 176.300 -0.193 0.000 1.131 441 R CA 1.828 57.809 56.100 -0.199 0.000 0.960 441 R CB -0.805 29.436 30.300 -0.098 0.000 0.856 441 R HN 0.591 nan 8.270 nan 0.000 0.436 442 F N -0.330 119.502 119.950 -0.197 0.000 2.216 442 F HA -0.119 4.392 4.527 -0.026 0.000 0.300 442 F C 1.734 177.410 175.800 -0.207 0.000 1.085 442 F CA 0.753 58.660 58.000 -0.154 0.000 1.326 442 F CB -0.764 38.160 39.000 -0.127 0.000 1.027 442 F HN -0.256 nan 8.300 nan 0.000 0.497 443 V N 1.088 120.222 119.914 -1.300 0.000 2.358 443 V HA -0.257 3.851 4.120 -0.020 0.000 0.246 443 V C 2.481 178.183 176.094 -0.654 0.000 1.047 443 V CA 2.190 63.747 62.300 -1.238 0.000 1.035 443 V CB -0.956 29.972 31.823 -1.491 0.000 0.658 443 V HN 0.431 nan 8.190 nan 0.000 0.452 444 Q N -0.161 119.360 119.800 -0.466 0.000 2.170 444 Q HA -0.230 4.098 4.340 -0.020 0.000 0.203 444 Q C 2.087 178.010 176.000 -0.128 0.000 0.976 444 Q CA 1.614 57.268 55.803 -0.247 0.000 0.858 444 Q CB -0.166 28.456 28.738 -0.194 0.000 0.907 444 Q HN 0.698 nan 8.270 nan 0.000 0.433 445 E N 0.355 120.486 120.200 -0.114 0.000 2.358 445 E HA -0.067 4.271 4.350 -0.020 0.000 0.195 445 E C 1.748 178.379 176.600 0.052 0.000 1.010 445 E CA 0.691 57.085 56.400 -0.010 0.000 0.856 445 E CB 0.143 29.855 29.700 0.019 0.000 0.795 445 E HN 0.546 nan 8.360 nan 0.000 0.504 446 I N -3.152 117.441 120.570 0.039 0.000 4.181 446 I HA 0.203 4.361 4.170 -0.020 0.000 0.331 446 I C 0.938 177.195 176.117 0.233 0.000 1.312 446 I CA -0.419 60.982 61.300 0.168 0.000 1.146 446 I CB 0.687 38.828 38.000 0.234 0.000 1.074 446 I HN -0.219 nan 8.210 nan 0.000 0.402 447 S N 1.699 117.481 115.700 0.136 0.000 2.546 447 S HA 0.117 4.575 4.470 -0.020 0.000 0.290 447 S C 1.086 175.833 174.600 0.244 0.000 1.262 447 S CA -0.086 58.249 58.200 0.225 0.000 1.083 447 S CB 0.361 63.624 63.200 0.104 0.000 0.859 447 S HN 0.417 nan 8.310 nan 0.000 0.495 448 M N 4.831 124.575 119.600 0.239 0.000 2.175 448 M HA -0.078 4.390 4.480 -0.020 0.000 0.264 448 M C 2.001 178.487 176.300 0.309 0.000 1.063 448 M CA 1.254 56.672 55.300 0.196 0.000 1.119 448 M CB -0.349 32.155 32.600 -0.160 0.000 1.377 448 M HN 0.619 nan 8.290 nan 0.000 0.415 449 V N 0.728 120.828 119.914 0.311 0.000 2.343 449 V HA -0.259 3.849 4.120 -0.020 0.000 0.247 449 V C 2.053 178.383 176.094 0.393 0.000 1.051 449 V CA 2.047 64.594 62.300 0.411 0.000 1.036 449 V CB -0.870 31.126 31.823 0.288 0.000 0.654 449 V HN 0.507 nan 8.190 nan 0.000 0.451 450 N N 0.387 119.239 118.700 0.253 0.000 2.223 450 N HA -0.210 4.518 4.740 -0.020 0.000 0.185 450 N C 1.859 177.478 175.510 0.182 0.000 1.016 450 N CA 1.387 54.549 53.050 0.186 0.000 0.863 450 N CB -0.261 38.283 38.487 0.095 0.000 0.983 450 N HN 0.308 nan 8.380 nan 0.000 0.429 451 R N 0.132 120.750 120.500 0.197 0.000 2.115 451 R HA 0.116 4.444 4.340 -0.020 0.000 0.230 451 R C 1.834 178.175 176.300 0.069 0.000 1.111 451 R CA 1.178 57.364 56.100 0.144 0.000 0.976 451 R CB -0.413 30.022 30.300 0.224 0.000 0.870 451 R HN 0.334 nan 8.270 nan 0.000 0.445 452 L N -1.858 119.433 121.223 0.114 0.000 2.298 452 L HA 0.132 4.460 4.340 -0.020 0.000 0.209 452 L C 0.599 177.302 176.870 -0.277 0.000 1.084 452 L CA 0.179 54.932 54.840 -0.145 0.000 0.816 452 L CB 0.031 41.949 42.059 -0.235 0.000 0.967 452 L HN 0.211 nan 8.230 nan 0.000 0.460 453 W N 1.345 122.664 121.300 0.031 0.000 1.817 453 W HA 0.312 4.960 4.660 -0.020 0.000 0.289 453 W C -2.324 174.225 176.519 0.050 0.000 0.841 453 W CA -1.831 55.533 57.345 0.031 0.000 2.216 453 W CB -0.021 29.449 29.460 0.016 0.000 2.396 453 W HN -0.072 nan 8.180 nan 0.000 0.421 454 P HA -0.054 nan 4.420 nan 0.000 0.269 454 P C 0.186 177.586 177.300 0.166 0.000 1.209 454 P CA 0.404 63.593 63.100 0.149 0.000 0.776 454 P CB 1.028 32.788 31.700 0.101 0.000 0.876 455 D N 2.398 122.866 120.400 0.114 0.000 2.845 455 D HA 0.149 4.777 4.640 -0.020 0.000 0.235 455 D C -0.524 175.819 176.300 0.071 0.000 1.158 455 D CA 0.091 54.143 54.000 0.087 0.000 0.990 455 D CB -0.491 40.335 40.800 0.043 0.000 1.094 455 D HN -0.094 nan 8.370 nan 0.000 0.486 456 V N 0.846 120.831 119.914 0.118 0.000 2.975 456 V HA 0.647 4.755 4.120 -0.020 0.000 0.318 456 V C 0.339 176.489 176.094 0.094 0.000 1.077 456 V CA -0.443 61.926 62.300 0.116 0.000 1.000 456 V CB 2.045 33.962 31.823 0.156 0.000 1.066 456 V HN 0.525 nan 8.190 nan 0.000 0.452 457 S N 1.385 117.130 115.700 0.076 0.000 2.740 457 S HA 0.891 5.349 4.470 -0.020 0.000 0.300 457 S C 0.381 175.035 174.600 0.089 0.000 1.147 457 S CA 0.067 58.283 58.200 0.026 0.000 0.871 457 S CB 1.319 64.509 63.200 -0.017 0.000 1.173 457 S HN 2.136 nan 8.310 nan 0.000 0.510 458 G N 1.426 110.262 108.800 0.060 0.000 2.627 458 G HA2 -0.126 3.822 3.960 -0.020 0.000 0.312 458 G HA3 -0.126 3.822 3.960 -0.020 0.000 0.312 458 G C 1.190 176.151 174.900 0.102 0.000 1.299 458 G CA 1.210 46.350 45.100 0.067 0.000 0.989 458 G HN 1.923 nan 8.290 nan 0.000 0.547 459 A N -0.957 121.901 122.820 0.064 0.000 1.940 459 A HA -0.015 4.293 4.320 -0.020 0.000 0.219 459 A C 2.199 179.817 177.584 0.056 0.000 1.176 459 A CA 2.488 54.555 52.037 0.051 0.000 0.631 459 A CB -0.615 18.402 19.000 0.029 0.000 0.814 459 A HN 0.810 nan 8.150 nan 0.000 0.446 460 E N -1.708 118.533 120.200 0.067 0.000 2.049 460 E HA -0.256 4.082 4.350 -0.020 0.000 0.198 460 E C 1.900 178.555 176.600 0.092 0.000 1.007 460 E CA 1.745 58.186 56.400 0.067 0.000 0.809 460 E CB -0.336 29.410 29.700 0.076 0.000 0.749 460 E HN 0.781 nan 8.360 nan 0.000 0.450 461 Y N 1.127 121.434 120.300 0.013 0.000 2.181 461 Y HA -0.221 4.317 4.550 -0.020 0.000 0.288 461 Y C 2.011 177.917 175.900 0.010 0.000 1.146 461 Y CA 1.177 59.291 58.100 0.023 0.000 1.164 461 Y CB -0.012 38.464 38.460 0.027 0.000 0.982 461 Y HN 0.018 nan 8.280 nan 0.000 0.515 462 I N 0.391 120.997 120.570 0.060 0.000 2.163 462 I HA -0.322 3.837 4.170 -0.020 0.000 0.243 462 I C 2.155 178.220 176.117 -0.085 0.000 1.085 462 I CA 1.678 62.964 61.300 -0.024 0.000 1.347 462 I CB -1.230 36.784 38.000 0.024 0.000 1.044 462 I HN 0.228 nan 8.210 nan 0.000 0.408 463 K N 0.352 120.720 120.400 -0.052 0.000 2.097 463 K HA -0.136 4.172 4.320 -0.020 0.000 0.206 463 K C 2.129 178.675 176.600 -0.091 0.000 1.049 463 K CA 0.789 57.042 56.287 -0.057 0.000 0.933 463 K CB -0.170 32.311 32.500 -0.031 0.000 0.717 463 K HN 0.185 nan 8.250 nan 0.000 0.442 464 L N 1.110 122.255 121.223 -0.130 0.000 2.042 464 L HA -0.214 4.114 4.340 -0.020 0.000 0.210 464 L C 1.954 178.720 176.870 -0.173 0.000 1.076 464 L CA 1.790 56.532 54.840 -0.163 0.000 0.749 464 L CB -0.496 41.424 42.059 -0.232 0.000 0.893 464 L HN 0.296 nan 8.230 nan 0.000 0.432 465 L N -1.146 119.928 121.223 -0.247 0.000 2.044 465 L HA -0.226 4.102 4.340 -0.020 0.000 0.205 465 L C 2.603 179.404 176.870 -0.115 0.000 1.075 465 L CA 0.958 55.671 54.840 -0.211 0.000 0.747 465 L CB -0.470 41.419 42.059 -0.284 0.000 0.903 465 L HN 0.292 nan 8.230 nan 0.000 0.435 466 Q N 0.063 119.804 119.800 -0.097 0.000 2.096 466 Q HA -0.189 4.139 4.340 -0.020 0.000 0.204 466 Q C 2.141 178.110 176.000 -0.052 0.000 0.982 466 Q CA 1.496 57.261 55.803 -0.063 0.000 0.850 466 Q CB -0.056 28.652 28.738 -0.050 0.000 0.901 466 Q HN 0.404 nan 8.270 nan 0.000 0.422 467 R N 0.420 120.885 120.500 -0.058 0.000 2.339 467 R HA -0.044 4.285 4.340 -0.020 0.000 0.199 467 R C 0.017 176.289 176.300 -0.046 0.000 1.018 467 R CA 0.478 56.547 56.100 -0.051 0.000 1.036 467 R CB 0.027 30.292 30.300 -0.058 0.000 0.899 467 R HN 0.308 nan 8.270 nan 0.000 0.473 468 E N -0.506 119.671 120.200 -0.040 0.000 3.170 468 E HA -0.249 4.089 4.350 -0.020 0.000 0.284 468 E C -0.114 176.467 176.600 -0.032 0.000 0.967 468 E CA 0.913 57.302 56.400 -0.018 0.000 0.919 468 E CB -0.894 28.796 29.700 -0.016 0.000 1.469 468 E HN 0.510 nan 8.360 nan 0.000 0.444 469 E N -0.193 119.970 120.200 -0.062 0.000 2.476 469 E HA -0.021 4.317 4.350 -0.020 0.000 0.191 469 E C 0.214 176.729 176.600 -0.142 0.000 1.064 469 E CA -0.203 56.127 56.400 -0.117 0.000 0.866 469 E CB 0.127 29.749 29.700 -0.131 0.000 0.952 469 E HN 0.286 nan 8.360 nan 0.000 0.492 470 Y N 1.423 121.604 120.300 -0.199 0.000 2.597 470 Y HA 0.128 4.667 4.550 -0.019 0.000 0.336 470 Y C -0.557 175.239 175.900 -0.173 0.000 1.216 470 Y CA 0.174 58.155 58.100 -0.197 0.000 1.463 470 Y CB 0.329 38.690 38.460 -0.165 0.000 1.303 470 Y HN -0.144 nan 8.280 nan 0.000 0.576 471 L N 8.237 128.823 121.223 -1.061 0.000 2.436 471 L HA 0.422 4.750 4.340 -0.020 0.000 0.268 471 L C -2.450 173.991 176.870 -0.716 0.000 0.974 471 L CA -2.356 51.978 54.840 -0.844 0.000 0.826 471 L CB 2.182 43.709 42.059 -0.888 0.000 1.291 471 L HN 0.551 nan 8.230 nan 0.000 0.406 472 P HA -0.072 nan 4.420 nan 0.000 0.263 472 P C 0.330 177.736 177.300 0.176 0.000 1.175 472 P CA 0.170 63.252 63.100 -0.030 0.000 0.761 472 P CB 0.764 32.507 31.700 0.071 0.000 0.794 473 E N 3.079 123.372 120.200 0.156 0.000 2.153 473 E HA -0.232 4.107 4.350 -0.020 0.000 0.194 473 E C 0.749 177.321 176.600 -0.048 0.000 0.988 473 E CA 2.024 58.461 56.400 0.061 0.000 0.811 473 E CB -0.614 29.139 29.700 0.089 0.000 0.746 473 E HN 0.535 nan 8.360 nan 0.000 0.466 474 D N -0.916 119.487 120.400 0.004 0.000 2.363 474 D HA -0.089 4.539 4.640 -0.020 0.000 0.226 474 D C 1.530 177.801 176.300 -0.048 0.000 1.020 474 D CA 0.342 54.324 54.000 -0.030 0.000 0.892 474 D CB -0.042 40.761 40.800 0.005 0.000 0.900 474 D HN 0.249 nan 8.370 nan 0.000 0.531 475 Q N -0.347 119.440 119.800 -0.022 0.000 2.384 475 Q HA 0.105 4.433 4.340 -0.020 0.000 0.207 475 Q C 0.445 176.302 176.000 -0.239 0.000 0.904 475 Q CA -0.344 55.461 55.803 0.003 0.000 0.933 475 Q CB 0.487 29.346 28.738 0.201 0.000 1.077 475 Q HN 0.168 nan 8.270 nan 0.000 0.522 476 R N 2.474 122.613 120.500 -0.602 0.000 2.421 476 R HA 0.089 4.417 4.340 -0.020 0.000 0.305 476 R C -2.458 173.418 176.300 -0.706 0.000 1.039 476 R CA -1.507 53.825 56.100 -1.280 0.000 1.003 476 R CB 0.400 29.921 30.300 -1.298 0.000 0.959 476 R HN -0.150 nan 8.270 nan 0.000 0.427 477 P HA 0.031 nan 4.420 nan 0.000 0.267 477 P C -1.239 175.805 177.300 -0.427 0.000 1.209 477 P CA 0.264 63.099 63.100 -0.442 0.000 0.763 477 P CB 0.567 32.073 31.700 -0.324 0.000 0.816 478 K N 2.687 122.853 120.400 -0.389 0.000 2.499 478 K HA 0.278 4.586 4.320 -0.020 0.000 0.215 478 K C 0.167 176.523 176.600 -0.407 0.000 1.041 478 K CA -0.339 55.734 56.287 -0.357 0.000 1.031 478 K CB 0.680 32.998 32.500 -0.304 0.000 1.479 478 K HN 0.269 nan 8.250 nan 0.000 0.518 479 V N -1.201 118.488 119.914 -0.376 0.000 3.329 479 V HA 0.188 4.296 4.120 -0.020 0.000 0.317 479 V C 0.905 176.852 176.094 -0.245 0.000 1.495 479 V CA -0.218 61.872 62.300 -0.350 0.000 1.105 479 V CB 0.509 32.301 31.823 -0.051 0.000 0.985 479 V HN 0.495 nan 8.190 nan 0.000 0.475 480 E N 0.847 120.907 120.200 -0.234 0.000 2.452 480 E HA 0.233 4.572 4.350 -0.020 0.000 0.197 480 E C 0.454 176.997 176.600 -0.094 0.000 1.022 480 E CA 0.153 56.544 56.400 -0.015 0.000 0.890 480 E CB 0.372 30.098 29.700 0.044 0.000 0.918 480 E HN 0.761 nan 8.360 nan 0.000 0.496 481 Q N 0.382 119.909 119.800 -0.454 0.000 2.695 481 Q HA 0.268 4.596 4.340 -0.020 0.000 0.246 481 Q C -1.596 173.957 176.000 -0.746 0.000 0.961 481 Q CA -0.383 55.066 55.803 -0.591 0.000 0.708 481 Q CB 1.046 29.162 28.738 -1.037 0.000 1.282 481 Q HN 0.008 nan 8.270 nan 0.000 0.482 482 F N 0.498 120.419 119.950 -0.050 0.000 2.492 482 F HA 0.527 5.041 4.527 -0.022 0.000 0.327 482 F C 0.058 176.045 175.800 0.312 0.000 1.079 482 F CA -1.231 56.837 58.000 0.112 0.000 0.967 482 F CB 1.366 40.397 39.000 0.050 0.000 1.169 482 F HN 0.391 nan 8.300 nan 0.000 0.472 483 C N 4.933 124.530 119.300 0.496 0.000 2.382 483 C HA 0.898 5.346 4.460 -0.020 0.000 0.327 483 C C -1.155 173.864 174.990 0.048 0.000 1.250 483 C CA -0.631 58.382 59.018 -0.008 0.000 1.707 483 C CB -0.377 27.279 27.740 -0.141 0.000 2.272 483 C HN 0.647 nan 8.230 nan 0.000 0.506 484 L N 5.441 126.517 121.223 -0.245 0.000 2.386 484 L HA 0.840 5.168 4.340 -0.020 0.000 0.271 484 L C 0.121 176.623 176.870 -0.614 0.000 0.993 484 L CA -0.126 54.512 54.840 -0.336 0.000 0.819 484 L CB 1.606 43.528 42.059 -0.227 0.000 1.294 484 L HN 0.895 nan 8.230 nan 0.000 0.414 485 A N 1.393 123.539 122.820 -1.124 0.000 2.398 485 A HA 0.960 5.268 4.320 -0.020 0.000 0.301 485 A C -0.427 176.859 177.584 -0.497 0.000 1.041 485 A CA -0.152 51.359 52.037 -0.876 0.000 0.711 485 A CB 1.691 19.991 19.000 -1.167 0.000 1.240 485 A HN 0.777 nan 8.150 nan 0.000 0.420 486 G N 1.072 109.858 108.800 -0.024 0.000 2.706 486 G HA2 0.564 4.512 3.960 -0.020 0.000 0.297 486 G HA3 0.564 4.512 3.960 -0.020 0.000 0.297 486 G C -0.695 174.408 174.900 0.337 0.000 1.403 486 G CA -0.721 44.483 45.100 0.173 0.000 0.954 486 G HN 0.660 nan 8.290 nan 0.000 0.500 487 M N 1.567 121.317 119.600 0.250 0.000 2.250 487 M HA 0.473 4.941 4.480 -0.020 0.000 0.344 487 M C 0.993 177.308 176.300 0.025 0.000 1.150 487 M CA -0.348 54.990 55.300 0.063 0.000 1.147 487 M CB 1.481 34.057 32.600 -0.038 0.000 1.498 487 M HN 0.658 nan 8.290 nan 0.000 0.461 488 A N 1.804 124.606 122.820 -0.029 0.000 2.540 488 A HA 0.408 4.716 4.320 -0.020 0.000 0.239 488 A C 1.208 178.808 177.584 0.026 0.000 1.061 488 A CA 0.639 52.678 52.037 0.004 0.000 0.758 488 A CB -0.761 18.223 19.000 -0.028 0.000 0.991 488 A HN 1.245 nan 8.150 nan 0.000 0.502 489 G N 1.673 110.517 108.800 0.075 0.000 2.176 489 G HA2 -0.202 3.746 3.960 -0.020 0.000 0.253 489 G HA3 -0.202 3.746 3.960 -0.020 0.000 0.253 489 G C 0.496 175.490 174.900 0.156 0.000 0.979 489 G CA 0.357 45.529 45.100 0.120 0.000 0.641 489 G HN 1.168 nan 8.290 nan 0.000 0.530 490 S N -0.339 115.433 115.700 0.119 0.000 2.576 490 S HA 0.545 5.003 4.470 -0.020 0.000 0.276 490 S C -0.466 174.279 174.600 0.242 0.000 1.339 490 S CA 0.135 58.408 58.200 0.121 0.000 1.039 490 S CB 1.187 64.430 63.200 0.070 0.000 0.902 490 S HN 0.791 nan 8.310 nan 0.000 0.516 491 Y N 1.347 121.701 120.300 0.089 0.000 2.396 491 Y HA 0.394 4.930 4.550 -0.023 0.000 0.332 491 Y C -0.736 175.181 175.900 0.028 0.000 1.034 491 Y CA -0.494 57.671 58.100 0.109 0.000 1.057 491 Y CB 1.358 39.941 38.460 0.206 0.000 1.220 491 Y HN 0.546 nan 8.280 nan 0.000 0.440 492 T N 5.915 120.059 114.554 -0.684 0.000 2.779 492 T HA 0.202 4.540 4.350 -0.020 0.000 0.280 492 T C -0.900 173.223 174.700 -0.962 0.000 0.987 492 T CA -0.518 61.215 62.100 -0.611 0.000 0.966 492 T CB 0.946 69.596 68.868 -0.364 0.000 0.933 492 T HN 0.603 nan 8.240 nan 0.000 0.442 493 D N 0.947 120.987 120.400 -0.600 0.000 2.383 493 D HA 0.278 4.906 4.640 -0.020 0.000 0.248 493 D C -0.107 176.090 176.300 -0.171 0.000 1.170 493 D CA -0.915 52.879 54.000 -0.345 0.000 0.977 493 D CB 0.461 41.281 40.800 0.033 0.000 1.120 493 D HN 0.305 nan 8.370 nan 0.000 0.481 494 F N 1.726 121.657 119.950 -0.033 0.000 2.629 494 F HA 0.129 4.644 4.527 -0.020 0.000 0.377 494 F C 1.095 176.868 175.800 -0.045 0.000 1.101 494 F CA 0.956 58.875 58.000 -0.136 0.000 1.301 494 F CB 0.283 39.123 39.000 -0.268 0.000 1.062 494 F HN 0.286 nan 8.300 nan 0.000 0.583 495 H N -0.464 118.486 119.070 -0.201 0.000 2.967 495 H HA 0.610 5.155 4.556 -0.019 0.000 0.318 495 H C -1.998 173.081 175.328 -0.415 0.000 1.375 495 H CA -1.172 54.746 56.048 -0.216 0.000 1.132 495 H CB 0.600 30.228 29.762 -0.223 0.000 1.848 495 H HN 0.304 nan 8.280 nan 0.000 0.524 496 V N 1.525 121.287 119.914 -0.253 0.000 2.459 496 V HA 0.145 4.253 4.120 -0.020 0.000 0.295 496 V C -0.216 175.939 176.094 0.101 0.000 1.029 496 V CA -0.641 61.578 62.300 -0.135 0.000 0.874 496 V CB 1.363 33.122 31.823 -0.107 0.000 0.985 496 V HN 0.680 nan 8.190 nan 0.000 0.438 497 D N 3.828 124.334 120.400 0.177 0.000 2.443 497 D HA 0.210 4.838 4.640 -0.020 0.000 0.239 497 D C 0.074 176.506 176.300 0.220 0.000 1.136 497 D CA 0.170 54.250 54.000 0.132 0.000 0.879 497 D CB 0.282 41.170 40.800 0.146 0.000 1.195 497 D HN 0.377 nan 8.370 nan 0.000 0.443 498 F N -0.076 120.016 119.950 0.237 0.000 2.602 498 F HA 0.326 4.843 4.527 -0.016 0.000 0.367 498 F C 1.600 177.624 175.800 0.373 0.000 1.126 498 F CA -1.316 56.852 58.000 0.280 0.000 1.321 498 F CB -0.871 38.282 39.000 0.255 0.000 1.094 498 F HN 0.512 nan 8.300 nan 0.000 0.594 499 G N 0.713 109.790 108.800 0.462 0.000 2.175 499 G HA2 0.042 3.990 3.960 -0.020 0.000 0.265 499 G HA3 0.042 3.990 3.960 -0.020 0.000 0.265 499 G C 1.120 176.105 174.900 0.141 0.000 0.979 499 G CA 0.592 45.766 45.100 0.122 0.000 0.663 499 G HN 2.484 nan 8.290 nan 0.000 0.533 500 G N -0.888 108.022 108.800 0.183 0.000 2.305 500 G HA2 0.077 4.025 3.960 -0.020 0.000 0.287 500 G HA3 0.077 4.025 3.960 -0.020 0.000 0.287 500 G C 0.692 175.667 174.900 0.126 0.000 1.036 500 G CA 1.342 46.518 45.100 0.126 0.000 0.887 500 G HN 2.381 nan 8.290 nan 0.000 0.505 501 S N -0.755 115.080 115.700 0.225 0.000 2.585 501 S HA 0.685 5.143 4.470 -0.020 0.000 0.273 501 S C 0.757 175.361 174.600 0.006 0.000 1.339 501 S CA 0.237 58.537 58.200 0.166 0.000 1.028 501 S CB 1.740 65.204 63.200 0.441 0.000 0.906 501 S HN 0.716 nan 8.310 nan 0.000 0.528 502 S N 0.561 116.094 115.700 -0.278 0.000 2.645 502 S HA 0.625 5.083 4.470 -0.020 0.000 0.266 502 S C -0.400 173.987 174.600 -0.354 0.000 1.258 502 S CA -0.763 57.165 58.200 -0.453 0.000 0.990 502 S CB 0.865 63.619 63.200 -0.742 0.000 0.967 502 S HN 0.695 nan 8.310 nan 0.000 0.556 503 V N 1.905 121.819 119.914 0.000 0.000 2.808 503 V HA 0.428 4.536 4.120 -0.020 0.000 0.308 503 V C -1.298 175.079 176.094 0.472 0.000 1.099 503 V CA -0.915 61.534 62.300 0.247 0.000 0.920 503 V CB 1.435 33.333 31.823 0.125 0.000 1.014 503 V HN 0.874 nan 8.190 nan 0.000 0.425 504 Y N 2.848 123.433 120.300 0.476 0.000 2.457 504 Y HA 0.852 5.386 4.550 -0.027 0.000 0.333 504 Y C -1.254 174.868 175.900 0.371 0.000 1.119 504 Y CA -1.681 56.626 58.100 0.345 0.000 1.143 504 Y CB 1.503 40.085 38.460 0.204 0.000 1.230 504 Y HN 0.604 nan 8.280 nan 0.000 0.469 505 Y N 3.223 123.646 120.300 0.204 0.000 2.278 505 Y HA 0.275 4.807 4.550 -0.030 0.000 0.328 505 Y C -1.723 174.303 175.900 0.211 0.000 1.166 505 Y CA -0.807 57.368 58.100 0.125 0.000 1.211 505 Y CB 0.539 39.027 38.460 0.048 0.000 1.167 505 Y HN 0.996 nan 8.280 nan 0.000 0.434 506 H N 5.942 125.054 119.070 0.070 0.000 2.504 506 H HA 0.514 5.057 4.556 -0.022 0.000 0.322 506 H C -0.984 174.352 175.328 0.013 0.000 1.055 506 H CA -0.732 55.371 56.048 0.092 0.000 1.231 506 H CB 0.739 30.587 29.762 0.143 0.000 1.417 506 H HN 0.466 nan 8.280 nan 0.000 0.472 507 I N 7.458 127.771 120.570 -0.429 0.000 2.308 507 I HA -0.036 4.122 4.170 -0.020 0.000 0.293 507 I C 1.019 176.893 176.117 -0.406 0.000 1.078 507 I CA -0.196 60.926 61.300 -0.295 0.000 1.292 507 I CB 0.029 37.971 38.000 -0.097 0.000 1.423 507 I HN 0.712 nan 8.210 nan 0.000 0.493 508 L N 6.937 128.063 121.223 -0.161 0.000 2.102 508 L HA 0.110 4.439 4.340 -0.020 0.000 0.202 508 L C 0.797 177.685 176.870 0.030 0.000 1.076 508 L CA 1.683 56.524 54.840 0.002 0.000 0.761 508 L CB -0.006 42.183 42.059 0.217 0.000 0.921 508 L HN 0.503 nan 8.230 nan 0.000 0.444 509 K N -1.445 118.975 120.400 0.033 0.000 2.498 509 K HA 0.570 4.878 4.320 -0.020 0.000 0.254 509 K C -0.297 176.333 176.600 0.050 0.000 0.933 509 K CA -0.160 56.160 56.287 0.055 0.000 0.806 509 K CB 2.085 34.640 32.500 0.092 0.000 1.301 509 K HN 0.161 nan 8.250 nan 0.000 0.432 510 G N 1.557 110.391 108.800 0.057 0.000 2.466 510 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.218 510 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.218 510 G C -1.196 173.742 174.900 0.063 0.000 1.237 510 G CA -0.174 44.965 45.100 0.066 0.000 0.954 510 G HN 0.682 nan 8.290 nan 0.000 0.580 511 E N -0.552 119.698 120.200 0.083 0.000 2.378 511 E HA 0.568 4.906 4.350 -0.020 0.000 0.283 511 E C -1.327 175.352 176.600 0.131 0.000 0.979 511 E CA -0.899 55.558 56.400 0.096 0.000 0.795 511 E CB 1.189 30.933 29.700 0.074 0.000 1.221 511 E HN 0.448 nan 8.360 nan 0.000 0.428 512 K N 3.476 123.982 120.400 0.176 0.000 2.375 512 K HA 0.560 4.868 4.320 -0.020 0.000 0.249 512 K C -0.760 175.953 176.600 0.189 0.000 0.942 512 K CA -0.703 55.711 56.287 0.211 0.000 0.806 512 K CB 1.738 34.476 32.500 0.396 0.000 1.227 512 K HN 0.519 nan 8.250 nan 0.000 0.430 513 I N 2.674 123.306 120.570 0.103 0.000 2.411 513 I HA 0.305 4.463 4.170 -0.020 0.000 0.284 513 I C -0.679 175.304 176.117 -0.224 0.000 1.012 513 I CA -0.783 60.505 61.300 -0.021 0.000 1.119 513 I CB 0.662 38.635 38.000 -0.045 0.000 1.261 513 I HN 0.271 nan 8.210 nan 0.000 0.448 514 F N 5.433 125.170 119.950 -0.355 0.000 2.394 514 F HA 0.416 4.949 4.527 0.011 0.000 0.340 514 F C -0.268 175.256 175.800 -0.460 0.000 1.105 514 F CA -0.390 57.429 58.000 -0.302 0.000 1.124 514 F CB 0.837 39.717 39.000 -0.200 0.000 1.145 514 F HN 0.235 nan 8.300 nan 0.000 0.505 515 Y N 4.499 124.987 120.300 0.313 0.000 2.334 515 Y HA 0.577 5.134 4.550 0.012 0.000 0.336 515 Y C 0.111 176.287 175.900 0.459 0.000 0.960 515 Y CA -1.116 57.235 58.100 0.418 0.000 1.164 515 Y CB 0.947 39.747 38.460 0.565 0.000 1.155 515 Y HN 0.391 nan 8.280 nan 0.000 0.478 516 I N 0.158 121.056 120.570 0.548 0.000 2.785 516 I HA 1.077 5.235 4.170 -0.020 0.000 0.302 516 I C -1.079 175.332 176.117 0.489 0.000 1.069 516 I CA -1.195 60.425 61.300 0.533 0.000 1.045 516 I CB 2.486 40.746 38.000 0.433 0.000 1.236 516 I HN 0.554 nan 8.210 nan 0.000 0.429 517 A N 3.484 126.556 122.820 0.420 0.000 2.422 517 A HA 0.870 5.178 4.320 -0.020 0.000 0.302 517 A C -0.231 177.204 177.584 -0.248 0.000 1.041 517 A CA -0.494 51.629 52.037 0.144 0.000 0.708 517 A CB 1.422 20.482 19.000 0.100 0.000 1.257 517 A HN 1.260 nan 8.150 nan 0.000 0.414 518 A N 2.648 125.097 122.820 -0.618 0.000 2.466 518 A HA 0.595 4.903 4.320 -0.020 0.000 0.238 518 A C -2.226 174.712 177.584 -1.076 0.000 1.074 518 A CA -1.037 50.141 52.037 -1.431 0.000 0.774 518 A CB -0.405 18.070 19.000 -0.876 0.000 1.015 518 A HN 0.505 nan 8.150 nan 0.000 0.498 519 P HA 0.151 nan 4.420 nan 0.000 0.225 519 P C -0.075 176.643 177.300 -0.969 0.000 1.813 519 P CA 0.019 62.431 63.100 -1.145 0.000 1.013 519 P CB -0.613 30.686 31.700 -0.668 0.000 1.961 520 T N -2.555 111.512 114.554 -0.812 0.000 2.927 520 T HA 0.273 4.612 4.350 -0.020 0.000 0.281 520 T C 1.287 175.745 174.700 -0.404 0.000 0.998 520 T CA -0.584 61.235 62.100 -0.468 0.000 1.019 520 T CB 1.401 70.090 68.868 -0.300 0.000 1.061 520 T HN -0.067 nan 8.240 nan 0.000 0.518 521 E N 0.360 120.480 120.200 -0.134 0.000 2.085 521 E HA -0.217 4.121 4.350 -0.020 0.000 0.194 521 E C 2.069 178.679 176.600 0.017 0.000 0.994 521 E CA 1.547 57.962 56.400 0.025 0.000 0.801 521 E CB -0.381 29.345 29.700 0.043 0.000 0.743 521 E HN 0.913 nan 8.360 nan 0.000 0.453 522 Q N 0.631 120.404 119.800 -0.044 0.000 2.061 522 Q HA -0.183 4.145 4.340 -0.020 0.000 0.204 522 Q C 1.645 177.635 176.000 -0.016 0.000 0.984 522 Q CA 1.587 57.374 55.803 -0.028 0.000 0.846 522 Q CB -0.001 28.705 28.738 -0.053 0.000 0.902 522 Q HN 0.121 nan 8.270 nan 0.000 0.421 523 N N -0.192 118.449 118.700 -0.098 0.000 2.188 523 N HA -0.106 4.622 4.740 -0.020 0.000 0.184 523 N C 1.454 177.031 175.510 0.111 0.000 1.018 523 N CA 0.988 54.007 53.050 -0.053 0.000 0.858 523 N CB -0.393 37.961 38.487 -0.221 0.000 0.989 523 N HN 0.242 nan 8.380 nan 0.000 0.426 524 F N 1.445 121.412 119.950 0.028 0.000 2.171 524 F HA 0.029 4.545 4.527 -0.019 0.000 0.300 524 F C 2.357 178.216 175.800 0.098 0.000 1.090 524 F CA 0.282 58.321 58.000 0.065 0.000 1.293 524 F CB -1.100 37.912 39.000 0.020 0.000 1.013 524 F HN -0.001 nan 8.300 nan 0.000 0.486 525 A N -0.061 122.908 122.820 0.249 0.000 1.902 525 A HA -0.041 4.267 4.320 -0.020 0.000 0.217 525 A C 2.486 180.160 177.584 0.151 0.000 1.181 525 A CA 1.883 54.012 52.037 0.152 0.000 0.623 525 A CB -1.249 17.806 19.000 0.092 0.000 0.818 525 A HN 0.282 nan 8.150 nan 0.000 0.443 526 A N -1.471 121.459 122.820 0.182 0.000 1.877 526 A HA -0.103 4.205 4.320 -0.020 0.000 0.216 526 A C 2.168 179.966 177.584 0.355 0.000 1.186 526 A CA 1.703 53.876 52.037 0.227 0.000 0.620 526 A CB -0.878 18.231 19.000 0.182 0.000 0.822 526 A HN 0.727 nan 8.150 nan 0.000 0.443 527 Y N 0.338 120.773 120.300 0.225 0.000 2.145 527 Y HA -0.268 4.272 4.550 -0.016 0.000 0.286 527 Y C 2.585 178.500 175.900 0.024 0.000 1.145 527 Y CA 2.388 60.455 58.100 -0.055 0.000 1.148 527 Y CB -0.559 37.788 38.460 -0.188 0.000 0.981 527 Y HN 0.492 nan 8.280 nan 0.000 0.507 528 Q N -0.108 119.686 119.800 -0.009 0.000 2.096 528 Q HA -0.215 4.113 4.340 -0.020 0.000 0.204 528 Q C 2.317 178.248 176.000 -0.115 0.000 0.982 528 Q CA 1.742 57.476 55.803 -0.116 0.000 0.850 528 Q CB -0.376 28.360 28.738 -0.004 0.000 0.901 528 Q HN 0.597 nan 8.270 nan 0.000 0.422 529 A N 0.571 123.380 122.820 -0.019 0.000 1.877 529 A HA -0.246 4.062 4.320 -0.020 0.000 0.216 529 A C 2.050 179.619 177.584 -0.026 0.000 1.186 529 A CA 1.612 53.642 52.037 -0.011 0.000 0.620 529 A CB -1.196 17.824 19.000 0.034 0.000 0.822 529 A HN 0.678 nan 8.150 nan 0.000 0.443 530 H N -0.531 118.487 119.070 -0.086 0.000 2.353 530 H HA -0.167 4.379 4.556 -0.018 0.000 0.298 530 H C 1.935 177.143 175.328 -0.201 0.000 1.103 530 H CA 2.135 58.127 56.048 -0.094 0.000 1.293 530 H CB 0.065 29.824 29.762 -0.005 0.000 1.372 530 H HN 0.459 nan 8.280 nan 0.000 0.501 531 E N -0.271 119.732 120.200 -0.327 0.000 2.152 531 E HA -0.075 4.263 4.350 -0.020 0.000 0.192 531 E C 2.128 178.572 176.600 -0.259 0.000 0.983 531 E CA 1.589 57.764 56.400 -0.374 0.000 0.818 531 E CB -0.044 29.352 29.700 -0.506 0.000 0.758 531 E HN 0.667 nan 8.360 nan 0.000 0.467 532 T N -3.055 111.377 114.554 -0.203 0.000 3.044 532 T HA 0.162 4.500 4.350 -0.020 0.000 0.250 532 T C 1.048 175.672 174.700 -0.127 0.000 1.081 532 T CA 0.074 62.088 62.100 -0.143 0.000 1.040 532 T CB 0.139 68.941 68.868 -0.110 0.000 0.962 532 T HN 0.002 nan 8.240 nan 0.000 0.506 533 S N 2.608 118.219 115.700 -0.148 0.000 2.565 533 S HA 0.316 4.774 4.470 -0.020 0.000 0.276 533 S C -1.466 173.054 174.600 -0.135 0.000 1.326 533 S CA -1.310 56.816 58.200 -0.123 0.000 1.045 533 S CB 1.035 64.166 63.200 -0.114 0.000 0.918 533 S HN 0.113 nan 8.310 nan 0.000 0.505 534 P HA 0.075 nan 4.420 nan 0.000 0.229 534 P C 0.023 177.274 177.300 -0.082 0.000 1.160 534 P CA 0.220 63.271 63.100 -0.082 0.000 0.777 534 P CB -0.170 31.495 31.700 -0.057 0.000 0.814 535 D N -0.800 119.548 120.400 -0.087 0.000 2.400 535 D HA 0.041 4.669 4.640 -0.020 0.000 0.238 535 D C 0.785 177.031 176.300 -0.089 0.000 1.157 535 D CA 0.912 54.869 54.000 -0.072 0.000 0.889 535 D CB 0.525 41.294 40.800 -0.052 0.000 1.199 535 D HN -0.190 nan 8.370 nan 0.000 0.436 536 T N -0.172 114.347 114.554 -0.059 0.000 3.186 536 T HA 0.051 4.389 4.350 -0.020 0.000 0.292 536 T C 1.139 175.806 174.700 -0.056 0.000 0.915 536 T CA 0.555 62.625 62.100 -0.049 0.000 0.902 536 T CB -0.043 68.798 68.868 -0.045 0.000 1.192 536 T HN 0.539 nan 8.240 nan 0.000 0.563 537 T N -0.886 113.654 114.554 -0.022 0.000 3.040 537 T HA 0.231 4.569 4.350 -0.020 0.000 0.250 537 T C 0.651 175.407 174.700 0.094 0.000 1.058 537 T CA -0.049 62.059 62.100 0.013 0.000 0.988 537 T CB 0.121 69.004 68.868 0.024 0.000 0.993 537 T HN 0.164 nan 8.240 nan 0.000 0.519 538 T N 2.563 117.187 114.554 0.117 0.000 2.749 538 T HA 0.339 4.677 4.350 -0.020 0.000 0.287 538 T C -1.063 173.836 174.700 0.330 0.000 0.970 538 T CA -0.739 61.486 62.100 0.209 0.000 0.980 538 T CB 0.573 69.540 68.868 0.164 0.000 0.924 538 T HN 0.411 nan 8.240 nan 0.000 0.456 539 W N 4.988 126.393 121.300 0.176 0.000 2.308 539 W HA 0.223 4.866 4.660 -0.029 0.000 0.324 539 W C 0.891 177.491 176.519 0.133 0.000 1.387 539 W CA -1.518 55.950 57.345 0.206 0.000 1.250 539 W CB -0.059 29.591 29.460 0.318 0.000 1.257 539 W HN 0.750 nan 8.180 nan 0.000 0.554 540 F N 4.656 124.262 119.950 -0.575 0.000 2.154 540 F HA -0.132 4.380 4.527 -0.024 0.000 0.301 540 F C 1.999 177.253 175.800 -0.910 0.000 1.087 540 F CA 2.572 59.994 58.000 -0.963 0.000 1.274 540 F CB -0.718 37.342 39.000 -1.566 0.000 1.009 540 F HN 0.444 nan 8.300 nan 0.000 0.485 541 G N -0.414 107.520 108.800 -1.443 0.000 2.462 541 G HA2 -0.268 3.681 3.960 -0.020 0.000 0.220 541 G HA3 -0.268 3.681 3.960 -0.020 0.000 0.220 541 G C 1.204 175.878 174.900 -0.376 0.000 1.121 541 G CA 1.080 45.534 45.100 -1.076 0.000 0.758 541 G HN 0.383 nan 8.290 nan 0.000 0.559 542 D N 0.103 120.441 120.400 -0.104 0.000 2.347 542 D HA 0.001 4.630 4.640 -0.020 0.000 0.213 542 D C 2.270 178.510 176.300 -0.100 0.000 0.985 542 D CA 0.426 54.447 54.000 0.035 0.000 0.879 542 D CB 0.090 41.009 40.800 0.197 0.000 0.919 542 D HN 0.659 nan 8.370 nan 0.000 0.526 543 I N -3.468 116.942 120.570 -0.267 0.000 4.082 543 I HA 0.400 4.558 4.170 -0.020 0.000 0.337 543 I C 1.402 177.303 176.117 -0.360 0.000 1.352 543 I CA -0.222 60.937 61.300 -0.236 0.000 1.097 543 I CB 0.527 38.436 38.000 -0.151 0.000 1.048 543 I HN -0.213 nan 8.210 nan 0.000 0.393 544 A N 1.432 123.911 122.820 -0.568 0.000 2.337 544 A HA 0.154 4.462 4.320 -0.020 0.000 0.227 544 A C 1.018 178.419 177.584 -0.305 0.000 1.259 544 A CA 0.085 51.760 52.037 -0.604 0.000 0.870 544 A CB -0.660 17.702 19.000 -1.064 0.000 0.927 544 A HN 0.580 nan 8.150 nan 0.000 0.497 545 N N -1.338 117.239 118.700 -0.204 0.000 2.735 545 N HA -0.202 4.526 4.740 -0.020 0.000 0.248 545 N C 0.783 176.240 175.510 -0.089 0.000 1.083 545 N CA 1.736 54.717 53.050 -0.115 0.000 0.703 545 N CB -1.711 36.719 38.487 -0.095 0.000 1.005 545 N HN 1.503 nan 8.380 nan 0.000 0.550 546 G N -2.085 106.662 108.800 -0.087 0.000 2.153 546 G HA2 -0.200 3.748 3.960 -0.020 0.000 0.252 546 G HA3 -0.200 3.748 3.960 -0.020 0.000 0.252 546 G C 1.087 175.971 174.900 -0.026 0.000 0.994 546 G CA 1.104 46.185 45.100 -0.031 0.000 0.698 546 G HN 1.345 nan 8.290 nan 0.000 0.521 547 A N -0.938 121.833 122.820 -0.082 0.000 2.066 547 A HA 0.490 4.798 4.320 -0.020 0.000 0.218 547 A C 1.441 179.038 177.584 0.022 0.000 1.157 547 A CA 1.422 53.427 52.037 -0.053 0.000 0.670 547 A CB 0.191 19.125 19.000 -0.110 0.000 0.804 547 A HN 1.069 nan 8.150 nan 0.000 0.453 548 V N 2.352 122.277 119.914 0.018 0.000 2.508 548 V HA 0.221 4.329 4.120 -0.020 0.000 0.281 548 V C -0.206 176.053 176.094 0.275 0.000 1.041 548 V CA -0.083 62.319 62.300 0.170 0.000 1.016 548 V CB 0.881 32.775 31.823 0.120 0.000 0.984 548 V HN 0.318 nan 8.190 nan 0.000 0.478 549 K N 4.476 125.074 120.400 0.331 0.000 2.328 549 K HA 0.555 4.863 4.320 -0.020 0.000 0.246 549 K C -0.481 176.309 176.600 0.317 0.000 0.955 549 K CA -0.910 55.550 56.287 0.288 0.000 0.817 549 K CB 2.437 35.066 32.500 0.216 0.000 1.208 549 K HN 0.598 nan 8.250 nan 0.000 0.432 550 R N 0.904 121.551 120.500 0.246 0.000 2.346 550 R HA 0.505 4.833 4.340 -0.020 0.000 0.311 550 R C -1.254 175.078 176.300 0.053 0.000 0.983 550 R CA -0.564 55.627 56.100 0.152 0.000 0.880 550 R CB 1.193 31.615 30.300 0.204 0.000 1.100 550 R HN 0.364 nan 8.270 nan 0.000 0.453 551 V N 5.831 125.734 119.914 -0.018 0.000 2.567 551 V HA 0.353 4.461 4.120 -0.020 0.000 0.298 551 V C -1.221 174.864 176.094 -0.015 0.000 1.047 551 V CA -0.617 61.672 62.300 -0.018 0.000 0.880 551 V CB 1.967 33.761 31.823 -0.049 0.000 1.009 551 V HN 0.575 nan 8.190 nan 0.000 0.429 552 V N 8.164 128.078 119.914 -0.000 0.000 2.498 552 V HA 0.512 4.620 4.120 -0.020 0.000 0.279 552 V C -0.087 176.026 176.094 0.031 0.000 1.048 552 V CA -0.155 62.161 62.300 0.027 0.000 0.967 552 V CB 1.284 33.123 31.823 0.027 0.000 0.988 552 V HN 0.749 nan 8.190 nan 0.000 0.473 553 I N 5.413 126.026 120.570 0.072 0.000 2.406 553 I HA 0.509 4.667 4.170 -0.020 0.000 0.290 553 I C 0.116 176.282 176.117 0.083 0.000 0.999 553 I CA -0.201 61.138 61.300 0.065 0.000 1.124 553 I CB 1.641 39.685 38.000 0.074 0.000 1.289 553 I HN 0.528 nan 8.210 nan 0.000 0.441 554 K N 3.021 123.452 120.400 0.053 0.000 2.258 554 K HA 0.461 4.769 4.320 -0.020 0.000 0.236 554 K C -0.444 176.169 176.600 0.022 0.000 1.008 554 K CA -1.101 55.213 56.287 0.044 0.000 0.869 554 K CB 1.151 33.672 32.500 0.036 0.000 1.171 554 K HN 0.481 nan 8.250 nan 0.000 0.447 555 E N 0.059 120.269 120.200 0.017 0.000 2.652 555 E HA -0.115 4.223 4.350 -0.020 0.000 0.255 555 E C 0.583 177.173 176.600 -0.017 0.000 0.952 555 E CA 1.567 57.962 56.400 -0.007 0.000 0.947 555 E CB -0.042 29.669 29.700 0.018 0.000 0.912 555 E HN 0.749 nan 8.360 nan 0.000 0.489 556 G N 3.232 111.981 108.800 -0.085 0.000 2.234 556 G HA2 -0.296 3.653 3.960 -0.020 0.000 0.235 556 G HA3 -0.296 3.653 3.960 -0.020 0.000 0.235 556 G C 0.123 175.056 174.900 0.055 0.000 0.997 556 G CA 0.220 45.318 45.100 -0.003 0.000 0.623 556 G HN 0.558 nan 8.290 nan 0.000 0.514 557 Q N 0.413 120.207 119.800 -0.010 0.000 2.221 557 Q HA 0.634 4.962 4.340 -0.020 0.000 0.242 557 Q C -0.633 175.425 176.000 0.095 0.000 0.940 557 Q CA 0.132 55.968 55.803 0.056 0.000 0.896 557 Q CB 1.404 30.166 28.738 0.039 0.000 1.226 557 Q HN 0.205 nan 8.270 nan 0.000 0.463 558 T N 1.572 116.208 114.554 0.136 0.000 2.881 558 T HA 0.436 4.774 4.350 -0.020 0.000 0.290 558 T C -1.344 173.407 174.700 0.085 0.000 1.000 558 T CA -0.604 61.608 62.100 0.186 0.000 0.978 558 T CB 1.033 70.017 68.868 0.195 0.000 0.997 558 T HN 0.267 nan 8.240 nan 0.000 0.443 559 L N 3.942 125.225 121.223 0.100 0.000 2.317 559 L HA 0.683 5.011 4.340 -0.020 0.000 0.281 559 L C -1.386 175.533 176.870 0.081 0.000 1.024 559 L CA -0.671 54.152 54.840 -0.028 0.000 0.810 559 L CB 0.976 42.847 42.059 -0.313 0.000 1.240 559 L HN 0.598 nan 8.230 nan 0.000 0.427 560 L N 6.674 127.972 121.223 0.125 0.000 2.342 560 L HA 0.544 4.872 4.340 -0.020 0.000 0.276 560 L C -0.850 176.254 176.870 0.390 0.000 0.997 560 L CA -0.324 54.736 54.840 0.366 0.000 0.838 560 L CB 1.371 43.655 42.059 0.375 0.000 1.224 560 L HN 0.490 nan 8.230 nan 0.000 0.416 561 I N 4.918 125.608 120.570 0.200 0.000 2.362 561 I HA 0.423 4.581 4.170 -0.020 0.000 0.289 561 I C -2.154 173.761 176.117 -0.338 0.000 0.994 561 I CA -1.950 59.264 61.300 -0.142 0.000 1.158 561 I CB 1.992 39.836 38.000 -0.259 0.000 1.315 561 I HN 0.319 nan 8.210 nan 0.000 0.451 562 P HA 0.204 nan 4.420 nan 0.000 0.279 562 P C -0.509 176.681 177.300 -0.183 0.000 1.282 562 P CA -0.542 62.035 63.100 -0.873 0.000 0.788 562 P CB 0.496 31.587 31.700 -1.015 0.000 1.139 563 A N -0.238 122.519 122.820 -0.104 0.000 2.565 563 A HA 0.385 4.694 4.320 -0.020 0.000 0.237 563 A C 1.457 179.120 177.584 0.131 0.000 1.053 563 A CA 0.987 53.038 52.037 0.024 0.000 0.755 563 A CB -1.795 17.201 19.000 -0.007 0.000 0.980 563 A HN 0.897 nan 8.150 nan 0.000 0.506 564 G N 0.780 109.676 108.800 0.160 0.000 2.199 564 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.254 564 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.254 564 G C 0.003 174.985 174.900 0.137 0.000 0.982 564 G CA 0.213 45.443 45.100 0.216 0.000 0.632 564 G HN 0.829 nan 8.290 nan 0.000 0.529 565 W N 1.232 122.545 121.300 0.022 0.000 2.322 565 W HA 0.569 5.238 4.660 0.015 0.000 0.328 565 W C 1.055 177.615 176.519 0.069 0.000 1.395 565 W CA -0.292 57.056 57.345 0.006 0.000 1.267 565 W CB 0.197 29.637 29.460 -0.035 0.000 1.259 565 W HN 0.155 nan 8.180 nan 0.000 0.560 566 I N 6.486 127.127 120.570 0.118 0.000 2.441 566 I HA 0.138 4.296 4.170 -0.020 0.000 0.287 566 I C 0.490 176.759 176.117 0.254 0.000 1.049 566 I CA -0.114 61.168 61.300 -0.031 0.000 1.381 566 I CB 0.282 38.132 38.000 -0.250 0.000 1.409 566 I HN 0.394 nan 8.210 nan 0.000 0.523 567 H N 4.599 123.646 119.070 -0.039 0.000 3.046 567 H HA 0.835 5.384 4.556 -0.012 0.000 0.363 567 H C -1.834 173.282 175.328 -0.353 0.000 1.203 567 H CA -1.223 54.819 56.048 -0.010 0.000 1.169 567 H CB 1.251 31.040 29.762 0.046 0.000 1.851 567 H HN 0.613 nan 8.280 nan 0.000 0.546 568 A N 1.649 124.189 122.820 -0.467 0.000 2.384 568 A HA 0.722 5.030 4.320 -0.020 0.000 0.312 568 A C -0.851 176.578 177.584 -0.259 0.000 1.113 568 A CA -0.339 51.315 52.037 -0.638 0.000 0.779 568 A CB 2.059 20.319 19.000 -1.232 0.000 1.307 568 A HN 0.944 nan 8.150 nan 0.000 0.436 569 V N 1.573 121.282 119.914 -0.342 0.000 2.808 569 V HA 0.738 4.846 4.120 -0.020 0.000 0.308 569 V C -1.833 174.265 176.094 0.007 0.000 1.099 569 V CA -0.638 61.480 62.300 -0.304 0.000 0.920 569 V CB 1.600 32.881 31.823 -0.903 0.000 1.014 569 V HN 1.261 nan 8.190 nan 0.000 0.425 570 L N 5.265 126.664 121.223 0.294 0.000 2.317 570 L HA 0.823 5.151 4.340 -0.020 0.000 0.281 570 L C 0.135 177.134 176.870 0.213 0.000 1.024 570 L CA 0.486 55.582 54.840 0.426 0.000 0.810 570 L CB 2.217 44.686 42.059 0.683 0.000 1.240 570 L HN 0.815 nan 8.230 nan 0.000 0.427 571 T N 6.681 121.347 114.554 0.188 0.000 3.042 571 T HA 0.331 4.669 4.350 -0.020 0.000 0.356 571 T C -2.104 172.669 174.700 0.123 0.000 1.233 571 T CA -0.816 61.363 62.100 0.132 0.000 1.038 571 T CB 0.933 69.864 68.868 0.105 0.000 1.089 571 T HN 0.513 nan 8.240 nan 0.000 0.531 572 P HA 0.059 nan 4.420 nan 0.000 0.223 572 P C 0.002 177.335 177.300 0.054 0.000 1.151 572 P CA 0.475 63.624 63.100 0.082 0.000 0.787 572 P CB 0.382 32.125 31.700 0.072 0.000 0.788 573 V N -0.644 119.304 119.914 0.058 0.000 3.012 573 V HA 0.186 4.294 4.120 -0.020 0.000 0.307 573 V C -0.762 175.364 176.094 0.053 0.000 1.166 573 V CA -1.048 61.274 62.300 0.037 0.000 0.974 573 V CB 2.167 34.012 31.823 0.038 0.000 1.040 573 V HN -0.265 nan 8.190 nan 0.000 0.428 574 D N 2.352 122.764 120.400 0.020 0.000 2.648 574 D HA 0.267 4.895 4.640 -0.020 0.000 0.229 574 D C -0.007 176.413 176.300 0.201 0.000 1.119 574 D CA 1.075 55.123 54.000 0.080 0.000 0.850 574 D CB 0.484 41.221 40.800 -0.106 0.000 1.169 574 D HN 0.563 nan 8.370 nan 0.000 0.489 575 S N 1.040 116.903 115.700 0.272 0.000 2.595 575 S HA 0.687 5.145 4.470 -0.020 0.000 0.281 575 S C -1.242 173.376 174.600 0.030 0.000 1.117 575 S CA -0.788 57.491 58.200 0.131 0.000 0.873 575 S CB 2.021 65.270 63.200 0.082 0.000 1.108 575 S HN 0.312 nan 8.310 nan 0.000 0.477 576 L N 2.467 123.673 121.223 -0.029 0.000 2.439 576 L HA 0.783 5.111 4.340 -0.020 0.000 0.270 576 L C -1.626 175.151 176.870 -0.154 0.000 0.972 576 L CA -0.359 54.402 54.840 -0.131 0.000 0.836 576 L CB 1.493 43.526 42.059 -0.043 0.000 1.255 576 L HN 0.520 nan 8.230 nan 0.000 0.404 577 V N 4.956 124.687 119.914 -0.306 0.000 2.789 577 V HA 0.550 4.658 4.120 -0.020 0.000 0.311 577 V C -0.973 174.870 176.094 -0.419 0.000 1.073 577 V CA -0.531 61.572 62.300 -0.328 0.000 0.921 577 V CB 2.089 33.611 31.823 -0.502 0.000 1.009 577 V HN 0.518 nan 8.190 nan 0.000 0.426 578 F N 2.047 121.959 119.950 -0.064 0.000 2.467 578 F HA 0.864 5.376 4.527 -0.025 0.000 0.336 578 F C 0.733 176.538 175.800 0.009 0.000 1.123 578 F CA -0.078 57.967 58.000 0.076 0.000 0.964 578 F CB 2.237 41.343 39.000 0.177 0.000 1.136 578 F HN 0.679 nan 8.300 nan 0.000 0.447 579 G N 0.606 109.460 108.800 0.089 0.000 2.749 579 G HA2 0.736 4.685 3.960 -0.020 0.000 0.300 579 G HA3 0.736 4.685 3.960 -0.020 0.000 0.300 579 G C -1.276 173.335 174.900 -0.481 0.000 1.352 579 G CA -0.616 44.261 45.100 -0.372 0.000 0.789 579 G HN 0.929 nan 8.290 nan 0.000 0.509 580 G N -0.928 107.426 108.800 -0.744 0.000 2.579 580 G HA2 0.502 4.451 3.960 -0.020 0.000 0.292 580 G HA3 0.502 4.451 3.960 -0.020 0.000 0.292 580 G C -1.932 173.104 174.900 0.227 0.000 1.484 580 G CA -0.820 44.201 45.100 -0.132 0.000 0.813 580 G HN 0.644 nan 8.290 nan 0.000 0.515 581 N N -0.805 118.161 118.700 0.444 0.000 2.370 581 N HA 0.870 5.598 4.740 -0.020 0.000 0.303 581 N C -0.812 175.093 175.510 0.657 0.000 1.103 581 N CA -0.502 52.865 53.050 0.528 0.000 0.848 581 N CB 1.937 40.799 38.487 0.626 0.000 1.235 581 N HN 0.654 nan 8.380 nan 0.000 0.496 582 F N -1.514 118.695 119.950 0.431 0.000 2.693 582 F HA 0.616 5.128 4.527 -0.026 0.000 0.309 582 F C -1.962 174.069 175.800 0.386 0.000 1.129 582 F CA -1.255 56.979 58.000 0.390 0.000 0.948 582 F CB 1.114 40.295 39.000 0.301 0.000 1.315 582 F HN 0.091 nan 8.300 nan 0.000 0.447 583 L N 2.071 123.531 121.223 0.396 0.000 2.334 583 L HA 0.749 5.078 4.340 -0.020 0.000 0.273 583 L C -0.914 176.163 176.870 0.346 0.000 1.013 583 L CA -0.859 54.088 54.840 0.179 0.000 0.816 583 L CB 2.123 44.133 42.059 -0.083 0.000 1.278 583 L HN 1.000 nan 8.230 nan 0.000 0.431 584 H N -0.265 118.887 119.070 0.137 0.000 3.037 584 H HA 0.345 4.889 4.556 -0.020 0.000 0.355 584 H C -0.194 175.178 175.328 0.073 0.000 1.263 584 H CA -1.010 55.140 56.048 0.170 0.000 1.129 584 H CB 1.039 31.038 29.762 0.395 0.000 1.861 584 H HN 0.210 nan 8.280 nan 0.000 0.546 585 L N 1.850 123.111 121.223 0.063 0.000 2.131 585 L HA 0.033 4.362 4.340 -0.020 0.000 0.210 585 L C 2.478 179.349 176.870 0.002 0.000 1.092 585 L CA 2.312 57.139 54.840 -0.022 0.000 0.759 585 L CB -1.153 40.935 42.059 0.049 0.000 0.903 585 L HN 1.083 nan 8.230 nan 0.000 0.435 586 G N -1.177 107.711 108.800 0.146 0.000 2.470 586 G HA2 -0.251 3.698 3.960 -0.020 0.000 0.220 586 G HA3 -0.251 3.698 3.960 -0.020 0.000 0.220 586 G C 1.245 176.162 174.900 0.029 0.000 1.121 586 G CA 0.549 45.762 45.100 0.187 0.000 0.766 586 G HN 0.387 nan 8.290 nan 0.000 0.553 587 N N -0.324 118.197 118.700 -0.298 0.000 2.275 587 N HA 0.159 4.887 4.740 -0.020 0.000 0.236 587 N C 1.451 176.858 175.510 -0.172 0.000 1.154 587 N CA -0.351 52.557 53.050 -0.236 0.000 0.866 587 N CB 0.733 39.009 38.487 -0.352 0.000 1.093 587 N HN 0.187 nan 8.380 nan 0.000 0.515 588 L N 1.243 122.383 121.223 -0.139 0.000 2.042 588 L HA -0.154 4.174 4.340 -0.020 0.000 0.210 588 L C 1.754 178.586 176.870 -0.064 0.000 1.076 588 L CA 1.932 56.713 54.840 -0.099 0.000 0.749 588 L CB -0.128 41.871 42.059 -0.100 0.000 0.893 588 L HN 0.201 nan 8.230 nan 0.000 0.432 589 E N -1.105 119.065 120.200 -0.050 0.000 2.051 589 E HA -0.299 4.039 4.350 -0.020 0.000 0.192 589 E C 2.133 178.721 176.600 -0.020 0.000 0.991 589 E CA 1.558 57.938 56.400 -0.032 0.000 0.799 589 E CB -0.489 29.202 29.700 -0.014 0.000 0.748 589 E HN 0.448 nan 8.360 nan 0.000 0.449 590 M N 1.489 121.086 119.600 -0.006 0.000 2.159 590 M HA -0.173 4.295 4.480 -0.020 0.000 0.263 590 M C 1.988 178.287 176.300 -0.002 0.000 1.063 590 M CA 1.743 57.056 55.300 0.021 0.000 1.110 590 M CB -0.088 32.535 32.600 0.039 0.000 1.374 590 M HN -0.032 nan 8.290 nan 0.000 0.411 591 Q N -0.891 118.902 119.800 -0.012 0.000 2.096 591 Q HA -0.193 4.135 4.340 -0.020 0.000 0.204 591 Q C 1.946 177.961 176.000 0.024 0.000 0.982 591 Q CA 1.879 57.699 55.803 0.028 0.000 0.850 591 Q CB -0.266 28.506 28.738 0.056 0.000 0.901 591 Q HN 0.457 nan 8.270 nan 0.000 0.422 592 M N -0.127 119.455 119.600 -0.029 0.000 2.175 592 M HA -0.094 4.374 4.480 -0.020 0.000 0.264 592 M C 2.101 178.098 176.300 -0.505 0.000 1.063 592 M CA 1.305 56.509 55.300 -0.161 0.000 1.119 592 M CB -0.794 31.719 32.600 -0.144 0.000 1.377 592 M HN 0.065 nan 8.290 nan 0.000 0.415 593 R N 0.716 121.050 120.500 -0.277 0.000 2.105 593 R HA -0.075 4.254 4.340 -0.020 0.000 0.239 593 R C 1.856 177.991 176.300 -0.274 0.000 1.135 593 R CA 1.537 57.513 56.100 -0.207 0.000 0.967 593 R CB -0.925 29.362 30.300 -0.022 0.000 0.861 593 R HN 0.222 nan 8.270 nan 0.000 0.442 594 V N 0.041 119.813 119.914 -0.237 0.000 2.453 594 V HA -0.170 3.938 4.120 -0.020 0.000 0.247 594 V C 1.878 177.879 176.094 -0.156 0.000 1.048 594 V CA 1.628 63.783 62.300 -0.242 0.000 1.049 594 V CB -0.795 30.958 31.823 -0.116 0.000 0.672 594 V HN 0.317 nan 8.190 nan 0.000 0.457 595 Y N 1.402 121.497 120.300 -0.340 0.000 2.128 595 Y HA -0.289 4.249 4.550 -0.021 0.000 0.284 595 Y C 2.779 178.574 175.900 -0.176 0.000 1.154 595 Y CA 2.038 59.911 58.100 -0.379 0.000 1.149 595 Y CB -0.600 37.569 38.460 -0.486 0.000 0.976 595 Y HN 0.406 nan 8.280 nan 0.000 0.505 596 H N -0.787 118.203 119.070 -0.134 0.000 2.352 596 H HA -0.163 4.382 4.556 -0.019 0.000 0.299 596 H C 2.271 177.472 175.328 -0.211 0.000 1.097 596 H CA 1.569 57.504 56.048 -0.189 0.000 1.311 596 H CB -1.041 28.669 29.762 -0.087 0.000 1.377 596 H HN 0.415 nan 8.280 nan 0.000 0.504 597 L N 1.522 122.684 121.223 -0.102 0.000 2.017 597 L HA -0.147 4.182 4.340 -0.020 0.000 0.208 597 L C 2.046 178.850 176.870 -0.110 0.000 1.073 597 L CA 1.727 56.479 54.840 -0.147 0.000 0.745 597 L CB -0.605 41.272 42.059 -0.303 0.000 0.894 597 L HN 0.168 nan 8.230 nan 0.000 0.432 598 E N -0.407 119.725 120.200 -0.113 0.000 2.058 598 E HA -0.229 4.109 4.350 -0.020 0.000 0.194 598 E C 1.917 178.378 176.600 -0.233 0.000 0.997 598 E CA 1.401 57.741 56.400 -0.099 0.000 0.801 598 E CB -0.280 29.384 29.700 -0.060 0.000 0.746 598 E HN 0.552 nan 8.360 nan 0.000 0.450 599 N N 0.755 119.260 118.700 -0.325 0.000 2.166 599 N HA -0.142 4.586 4.740 -0.020 0.000 0.186 599 N C 1.691 177.074 175.510 -0.211 0.000 1.019 599 N CA 1.309 54.158 53.050 -0.335 0.000 0.856 599 N CB -0.406 37.836 38.487 -0.409 0.000 0.993 599 N HN 0.157 nan 8.380 nan 0.000 0.426 600 A N 1.264 123.989 122.820 -0.158 0.000 1.877 600 A HA -0.056 4.252 4.320 -0.020 0.000 0.216 600 A C 2.348 179.869 177.584 -0.106 0.000 1.186 600 A CA 0.932 52.901 52.037 -0.114 0.000 0.620 600 A CB -0.702 18.246 19.000 -0.086 0.000 0.822 600 A HN 0.205 nan 8.150 nan 0.000 0.443 601 I N -0.763 119.745 120.570 -0.103 0.000 2.226 601 I HA -0.269 3.889 4.170 -0.020 0.000 0.245 601 I C 2.666 178.729 176.117 -0.091 0.000 1.100 601 I CA 1.294 62.539 61.300 -0.091 0.000 1.374 601 I CB -0.321 37.638 38.000 -0.067 0.000 1.057 601 I HN 0.274 nan 8.210 nan 0.000 0.413 602 R N 0.787 121.213 120.500 -0.123 0.000 2.189 602 R HA -0.121 4.207 4.340 -0.020 0.000 0.223 602 R C 2.122 178.357 176.300 -0.107 0.000 1.092 602 R CA 0.790 56.813 56.100 -0.129 0.000 0.989 602 R CB -0.267 29.891 30.300 -0.237 0.000 0.876 602 R HN 0.411 nan 8.270 nan 0.000 0.457 603 K N 0.396 120.731 120.400 -0.108 0.000 2.211 603 K HA -0.178 4.130 4.320 -0.020 0.000 0.204 603 K C 1.549 178.108 176.600 -0.068 0.000 1.047 603 K CA 1.354 57.590 56.287 -0.086 0.000 0.935 603 K CB 0.128 32.578 32.500 -0.084 0.000 0.728 603 K HN 0.087 nan 8.250 nan 0.000 0.452 604 E N 0.257 120.415 120.200 -0.070 0.000 2.052 604 E HA -0.002 4.336 4.350 -0.020 0.000 0.192 604 E C 0.921 177.487 176.600 -0.056 0.000 0.958 604 E CA 0.391 56.754 56.400 -0.062 0.000 0.835 604 E CB -0.079 29.580 29.700 -0.068 0.000 0.811 604 E HN 0.178 nan 8.360 nan 0.000 0.462 605 I N -0.674 119.860 120.570 -0.059 0.000 3.264 605 I HA 0.249 4.407 4.170 -0.020 0.000 0.227 605 I C -0.186 175.910 176.117 -0.035 0.000 1.290 605 I CA -0.634 60.635 61.300 -0.050 0.000 0.734 605 I CB 0.191 38.157 38.000 -0.058 0.000 1.745 605 I HN -0.037 nan 8.210 nan 0.000 0.908 606 R N 0.216 120.702 120.500 -0.023 0.000 2.514 606 R HA 0.771 5.099 4.340 -0.020 0.000 0.296 606 R C -1.038 175.278 176.300 0.028 0.000 1.012 606 R CA -0.635 55.464 56.100 -0.000 0.000 0.897 606 R CB 1.312 31.610 30.300 -0.003 0.000 1.184 606 R HN 0.690 nan 8.270 nan 0.000 0.440 607 S N 1.457 117.211 115.700 0.091 0.000 2.599 607 S HA 0.284 4.742 4.470 -0.020 0.000 0.287 607 S C -0.839 173.920 174.600 0.266 0.000 1.105 607 S CA -0.797 57.511 58.200 0.180 0.000 0.899 607 S CB 1.549 64.931 63.200 0.304 0.000 1.100 607 S HN 0.632 nan 8.310 nan 0.000 0.482 608 E N 1.489 121.893 120.200 0.340 0.000 2.373 608 E HA 0.100 4.438 4.350 -0.020 0.000 0.267 608 E C 0.604 177.414 176.600 0.351 0.000 1.032 608 E CA -0.152 56.431 56.400 0.305 0.000 0.889 608 E CB 0.624 30.498 29.700 0.291 0.000 0.984 608 E HN 0.659 nan 8.360 nan 0.000 0.425 609 E N 2.032 122.360 120.200 0.213 0.000 2.171 609 E HA -0.262 4.076 4.350 -0.020 0.000 0.197 609 E C 1.734 178.423 176.600 0.148 0.000 0.997 609 E CA 1.464 57.994 56.400 0.218 0.000 0.810 609 E CB -0.004 29.755 29.700 0.099 0.000 0.738 609 E HN 0.416 nan 8.360 nan 0.000 0.467 610 K N 0.000 120.360 120.400 -0.068 0.000 2.515 610 K HA -0.095 4.213 4.320 -0.020 0.000 0.196 610 K C 0.897 177.248 176.600 -0.414 0.000 1.038 610 K CA 0.930 57.047 56.287 -0.283 0.000 0.967 610 K CB -0.040 32.197 32.500 -0.438 0.000 0.780 610 K HN 0.080 nan 8.250 nan 0.000 0.483 611 F N 0.235 120.145 119.950 -0.068 0.000 2.660 611 F HA 0.269 4.783 4.527 -0.021 0.000 0.302 611 F C -0.052 175.488 175.800 -0.432 0.000 1.103 611 F CA -0.673 57.177 58.000 -0.250 0.000 1.340 611 F CB 0.096 38.837 39.000 -0.431 0.000 1.048 611 F HN -0.123 nan 8.300 nan 0.000 0.551 612 Y N -1.794 118.682 120.300 0.294 0.000 2.630 612 Y HA 0.358 4.896 4.550 -0.019 0.000 0.337 612 Y C -0.298 175.589 175.900 -0.022 0.000 1.051 612 Y CA -2.126 56.130 58.100 0.260 0.000 1.121 612 Y CB 0.734 39.300 38.460 0.177 0.000 1.299 612 Y HN -0.220 nan 8.280 nan 0.000 0.498 613 F N 4.235 124.186 119.950 0.002 0.000 2.543 613 F HA 0.257 4.771 4.527 -0.022 0.000 0.375 613 F C -2.152 173.595 175.800 -0.089 0.000 1.075 613 F CA -1.811 56.005 58.000 -0.306 0.000 1.225 613 F CB 0.494 39.503 39.000 0.014 0.000 1.099 613 F HN 0.168 nan 8.300 nan 0.000 0.561 614 P HA 0.094 nan 4.420 nan 0.000 0.276 614 P C -0.745 176.637 177.300 0.136 0.000 1.235 614 P CA 0.105 63.137 63.100 -0.113 0.000 0.772 614 P CB 0.465 31.979 31.700 -0.310 0.000 0.871 615 N N 1.088 119.885 118.700 0.161 0.000 2.721 615 N HA -0.239 4.489 4.740 -0.020 0.000 0.249 615 N C 0.452 176.139 175.510 0.294 0.000 1.072 615 N CA 0.399 53.567 53.050 0.196 0.000 0.710 615 N CB -1.783 36.791 38.487 0.146 0.000 0.993 615 N HN 0.437 nan 8.380 nan 0.000 0.547 616 F N 1.116 121.173 119.950 0.177 0.000 2.065 616 F HA -0.219 4.295 4.527 -0.021 0.000 0.298 616 F C 2.123 177.956 175.800 0.056 0.000 1.112 616 F CA 2.066 60.112 58.000 0.076 0.000 1.212 616 F CB 0.117 39.021 39.000 -0.161 0.000 0.975 616 F HN 0.211 nan 8.300 nan 0.000 0.476 617 E N -0.064 120.152 120.200 0.028 0.000 2.047 617 E HA -0.220 4.119 4.350 -0.020 0.000 0.191 617 E C 2.141 178.919 176.600 0.295 0.000 0.987 617 E CA 1.264 57.590 56.400 -0.123 0.000 0.799 617 E CB -0.548 28.957 29.700 -0.325 0.000 0.752 617 E HN 0.404 nan 8.360 nan 0.000 0.449 618 L N 1.792 123.200 121.223 0.308 0.000 2.013 618 L HA -0.191 4.137 4.340 -0.020 0.000 0.212 618 L C 2.294 179.368 176.870 0.339 0.000 1.073 618 L CA 1.425 56.488 54.840 0.371 0.000 0.753 618 L CB -0.527 41.685 42.059 0.255 0.000 0.890 618 L HN 0.171 nan 8.230 nan 0.000 0.432 619 L N -1.337 120.038 121.223 0.253 0.000 2.043 619 L HA -0.323 4.005 4.340 -0.020 0.000 0.212 619 L C 2.395 179.289 176.870 0.039 0.000 1.075 619 L CA 1.898 56.844 54.840 0.176 0.000 0.752 619 L CB -0.456 41.643 42.059 0.067 0.000 0.891 619 L HN 0.436 nan 8.230 nan 0.000 0.432 620 H N -1.776 117.280 119.070 -0.023 0.000 2.395 620 H HA -0.130 4.414 4.556 -0.020 0.000 0.299 620 H C 1.716 177.024 175.328 -0.032 0.000 1.070 620 H CA 2.340 58.336 56.048 -0.086 0.000 1.356 620 H CB -0.311 29.347 29.762 -0.175 0.000 1.401 620 H HN 0.463 nan 8.280 nan 0.000 0.524 621 W N 0.048 121.493 121.300 0.242 0.000 2.355 621 W HA -0.200 4.448 4.660 -0.019 0.000 0.309 621 W C 2.089 178.659 176.519 0.085 0.000 1.206 621 W CA 0.588 58.028 57.345 0.158 0.000 1.284 621 W CB -0.119 29.429 29.460 0.148 0.000 1.145 621 W HN 0.143 nan 8.180 nan 0.000 0.502 622 M N -1.398 118.371 119.600 0.281 0.000 2.159 622 M HA -0.203 4.265 4.480 -0.020 0.000 0.263 622 M C 1.885 178.205 176.300 0.033 0.000 1.063 622 M CA 1.419 56.777 55.300 0.097 0.000 1.110 622 M CB -1.861 30.730 32.600 -0.016 0.000 1.374 622 M HN 0.149 nan 8.290 nan 0.000 0.411 623 Y N 0.381 120.652 120.300 -0.049 0.000 2.200 623 Y HA -0.259 4.280 4.550 -0.019 0.000 0.290 623 Y C 2.592 178.461 175.900 -0.053 0.000 1.137 623 Y CA 1.877 59.927 58.100 -0.084 0.000 1.163 623 Y CB -0.161 38.213 38.460 -0.144 0.000 0.988 623 Y HN 0.160 nan 8.280 nan 0.000 0.518 624 M N 0.310 119.994 119.600 0.140 0.000 2.086 624 M HA -0.168 4.300 4.480 -0.020 0.000 0.261 624 M C 2.312 178.632 176.300 0.033 0.000 1.067 624 M CA 1.767 57.110 55.300 0.071 0.000 1.116 624 M CB -0.597 32.013 32.600 0.017 0.000 1.348 624 M HN 0.118 nan 8.290 nan 0.000 0.407 625 R N -0.315 120.224 120.500 0.064 0.000 2.062 625 R HA -0.118 4.210 4.340 -0.020 0.000 0.231 625 R C 1.593 177.872 176.300 -0.035 0.000 1.136 625 R CA 1.896 58.022 56.100 0.044 0.000 0.948 625 R CB -0.484 29.867 30.300 0.085 0.000 0.845 625 R HN 0.440 nan 8.270 nan 0.000 0.430 626 N N -0.359 118.284 118.700 -0.095 0.000 2.354 626 N HA -0.059 4.670 4.740 -0.020 0.000 0.179 626 N C 1.558 176.941 175.510 -0.212 0.000 1.021 626 N CA 0.941 53.898 53.050 -0.155 0.000 0.887 626 N CB 0.213 38.577 38.487 -0.204 0.000 0.974 626 N HN 0.079 nan 8.380 nan 0.000 0.437 627 V N -0.369 119.360 119.914 -0.309 0.000 2.939 627 V HA 0.103 4.211 4.120 -0.020 0.000 0.228 627 V C 1.910 177.887 176.094 -0.196 0.000 1.162 627 V CA 0.144 62.216 62.300 -0.380 0.000 1.222 627 V CB -0.447 30.827 31.823 -0.914 0.000 1.053 627 V HN -0.007 nan 8.190 nan 0.000 0.504 628 L N 0.119 121.263 121.223 -0.132 0.000 1.994 628 L HA -0.097 4.231 4.340 -0.020 0.000 0.208 628 L C 2.308 179.189 176.870 0.019 0.000 1.071 628 L CA 1.694 56.539 54.840 0.008 0.000 0.745 628 L CB -1.108 40.997 42.059 0.077 0.000 0.892 628 L HN 0.232 nan 8.230 nan 0.000 0.431 629 L N -0.514 120.714 121.223 0.010 0.000 2.013 629 L HA -0.294 4.034 4.340 -0.020 0.000 0.212 629 L C 2.615 179.495 176.870 0.017 0.000 1.073 629 L CA 1.840 56.696 54.840 0.026 0.000 0.753 629 L CB -0.326 41.748 42.059 0.025 0.000 0.890 629 L HN 0.481 nan 8.230 nan 0.000 0.432 630 E N 0.032 120.226 120.200 -0.011 0.000 2.085 630 E HA -0.288 4.050 4.350 -0.020 0.000 0.194 630 E C 2.094 178.693 176.600 -0.002 0.000 0.994 630 E CA 1.579 57.970 56.400 -0.016 0.000 0.801 630 E CB 0.095 29.769 29.700 -0.042 0.000 0.743 630 E HN 0.504 nan 8.360 nan 0.000 0.453 631 K N -0.026 120.377 120.400 0.005 0.000 2.103 631 K HA -0.047 4.261 4.320 -0.020 0.000 0.204 631 K C 2.220 178.848 176.600 0.046 0.000 1.052 631 K CA 1.109 57.411 56.287 0.024 0.000 0.945 631 K CB -0.027 32.493 32.500 0.034 0.000 0.722 631 K HN 0.201 nan 8.250 nan 0.000 0.443 632 I N 0.888 121.501 120.570 0.072 0.000 2.315 632 I HA -0.232 3.926 4.170 -0.020 0.000 0.248 632 I C 2.036 178.185 176.117 0.053 0.000 1.117 632 I CA 1.105 62.462 61.300 0.096 0.000 1.404 632 I CB -0.527 37.570 38.000 0.161 0.000 1.071 632 I HN 0.148 nan 8.210 nan 0.000 0.419 633 T N 0.386 114.964 114.554 0.039 0.000 2.674 633 T HA -0.170 4.168 4.350 -0.020 0.000 0.265 633 T C 1.766 176.472 174.700 0.010 0.000 1.039 633 T CA 1.473 63.586 62.100 0.023 0.000 1.150 633 T CB -0.279 68.599 68.868 0.017 0.000 0.864 633 T HN 0.401 nan 8.240 nan 0.000 0.427 634 E N 1.180 121.383 120.200 0.006 0.000 2.077 634 E HA -0.057 4.281 4.350 -0.020 0.000 0.193 634 E C 2.564 179.161 176.600 -0.005 0.000 0.989 634 E CA 0.950 57.350 56.400 -0.001 0.000 0.800 634 E CB -0.271 29.427 29.700 -0.002 0.000 0.746 634 E HN 0.466 nan 8.360 nan 0.000 0.452 635 A N 1.789 124.608 122.820 -0.003 0.000 1.883 635 A HA -0.251 4.057 4.320 -0.020 0.000 0.217 635 A C 1.918 179.486 177.584 -0.028 0.000 1.186 635 A CA 1.698 53.724 52.037 -0.017 0.000 0.624 635 A CB -0.548 18.441 19.000 -0.019 0.000 0.822 635 A HN 0.136 nan 8.150 nan 0.000 0.444 636 N N -0.073 118.616 118.700 -0.019 0.000 2.166 636 N HA -0.141 4.588 4.740 -0.020 0.000 0.186 636 N C 1.572 177.071 175.510 -0.019 0.000 1.019 636 N CA 1.312 54.349 53.050 -0.022 0.000 0.856 636 N CB -0.436 38.048 38.487 -0.005 0.000 0.993 636 N HN 0.661 nan 8.380 nan 0.000 0.426 637 Q N 0.017 119.810 119.800 -0.012 0.000 2.515 637 Q HA 0.035 4.364 4.340 -0.020 0.000 0.214 637 Q C -0.084 175.908 176.000 -0.015 0.000 0.971 637 Q CA 0.550 56.346 55.803 -0.011 0.000 0.952 637 Q CB 0.219 28.953 28.738 -0.007 0.000 0.999 637 Q HN 0.480 nan 8.270 nan 0.000 0.524 638 E N -2.091 118.096 120.200 -0.020 0.000 2.419 638 E HA 0.355 4.693 4.350 -0.020 0.000 0.222 638 E C 0.854 177.435 176.600 -0.030 0.000 0.826 638 E CA -0.507 55.880 56.400 -0.022 0.000 0.903 638 E CB -0.218 29.469 29.700 -0.021 0.000 1.838 638 E HN 0.038 nan 8.360 nan 0.000 0.403 639 G N 0.949 109.729 108.800 -0.032 0.000 3.026 639 G HA2 -0.313 3.636 3.960 -0.020 0.000 0.247 639 G HA3 -0.313 3.636 3.960 -0.020 0.000 0.247 639 G C 0.451 175.320 174.900 -0.052 0.000 1.106 639 G CA 1.500 46.577 45.100 -0.040 0.000 0.754 639 G HN 0.332 nan 8.290 nan 0.000 0.899 640 S N -0.534 115.124 115.700 -0.070 0.000 2.461 640 S HA 0.312 4.770 4.470 -0.020 0.000 0.245 640 S C -1.624 172.911 174.600 -0.109 0.000 1.039 640 S CA -0.478 57.679 58.200 -0.071 0.000 1.077 640 S CB 1.151 64.318 63.200 -0.054 0.000 1.171 640 S HN 0.453 nan 8.310 nan 0.000 0.433 641 D N 4.330 124.661 120.400 -0.115 0.000 2.371 641 D HA 0.173 4.802 4.640 -0.020 0.000 0.256 641 D C 1.260 177.462 176.300 -0.164 0.000 1.193 641 D CA 0.012 53.912 54.000 -0.166 0.000 0.881 641 D CB 0.769 41.488 40.800 -0.134 0.000 1.143 641 D HN 0.636 nan 8.370 nan 0.000 0.473 642 M N 3.038 122.488 119.600 -0.249 0.000 2.476 642 M HA -0.061 4.407 4.480 -0.020 0.000 0.262 642 M C 1.718 177.954 176.300 -0.106 0.000 1.079 642 M CA 0.686 55.886 55.300 -0.167 0.000 1.104 642 M CB 0.188 32.681 32.600 -0.180 0.000 1.409 642 M HN 0.254 nan 8.290 nan 0.000 0.467 643 R N 0.318 120.725 120.500 -0.154 0.000 2.152 643 R HA -0.095 4.233 4.340 -0.020 0.000 0.232 643 R C 1.657 177.943 176.300 -0.023 0.000 1.117 643 R CA 0.850 56.917 56.100 -0.056 0.000 0.981 643 R CB -0.209 30.052 30.300 -0.066 0.000 0.870 643 R HN 0.315 nan 8.270 nan 0.000 0.451 644 E N -0.029 120.146 120.200 -0.041 0.000 2.435 644 E HA -0.060 4.278 4.350 -0.020 0.000 0.195 644 E C 0.975 177.570 176.600 -0.009 0.000 1.029 644 E CA 0.615 57.001 56.400 -0.024 0.000 0.865 644 E CB 0.412 30.092 29.700 -0.034 0.000 0.833 644 E HN 0.264 nan 8.360 nan 0.000 0.510 645 Q N -0.743 119.055 119.800 -0.003 0.000 1.842 645 Q HA 0.140 4.469 4.340 -0.020 0.000 0.180 645 Q C -0.305 175.711 176.000 0.028 0.000 0.751 645 Q CA 0.179 55.988 55.803 0.009 0.000 0.861 645 Q CB 1.077 29.816 28.738 0.002 0.000 1.223 645 Q HN 0.198 nan 8.270 nan 0.000 0.401 646 E N -0.007 120.216 120.200 0.039 0.000 3.956 646 E HA 0.119 4.457 4.350 -0.020 0.000 0.177 646 E C 0.532 177.207 176.600 0.125 0.000 1.028 646 E CA 0.018 56.464 56.400 0.076 0.000 1.463 646 E CB 0.836 30.581 29.700 0.075 0.000 1.145 646 E HN -0.006 nan 8.360 nan 0.000 0.423 647 K N 1.264 121.732 120.400 0.114 0.000 2.097 647 K HA -0.181 4.127 4.320 -0.020 0.000 0.206 647 K C 1.603 178.319 176.600 0.193 0.000 1.049 647 K CA 2.198 58.588 56.287 0.172 0.000 0.933 647 K CB 0.057 32.630 32.500 0.122 0.000 0.717 647 K HN 0.318 nan 8.250 nan 0.000 0.442 648 N N 0.141 118.922 118.700 0.135 0.000 2.188 648 N HA -0.152 4.577 4.740 -0.020 0.000 0.184 648 N C 1.591 177.173 175.510 0.122 0.000 1.018 648 N CA 0.932 54.051 53.050 0.114 0.000 0.858 648 N CB -0.145 38.402 38.487 0.100 0.000 0.989 648 N HN 0.026 nan 8.380 nan 0.000 0.426 649 I N 0.535 121.193 120.570 0.147 0.000 2.226 649 I HA -0.218 3.941 4.170 -0.020 0.000 0.245 649 I C 2.206 178.432 176.117 0.182 0.000 1.100 649 I CA 1.095 62.488 61.300 0.155 0.000 1.374 649 I CB -1.474 36.619 38.000 0.155 0.000 1.057 649 I HN 0.533 nan 8.210 nan 0.000 0.413 650 W N 2.521 123.837 121.300 0.027 0.000 2.381 650 W HA -0.228 4.420 4.660 -0.020 0.000 0.301 650 W C 2.378 178.904 176.519 0.011 0.000 1.205 650 W CA 2.221 59.576 57.345 0.016 0.000 1.285 650 W CB -0.203 29.265 29.460 0.012 0.000 1.133 650 W HN 0.251 nan 8.180 nan 0.000 0.521 651 T N -0.198 114.305 114.554 -0.085 0.000 2.821 651 T HA -0.041 4.297 4.350 -0.020 0.000 0.267 651 T C 2.087 176.667 174.700 -0.199 0.000 1.046 651 T CA 1.481 63.451 62.100 -0.218 0.000 1.139 651 T CB -0.902 67.944 68.868 -0.038 0.000 0.871 651 T HN 0.130 nan 8.240 nan 0.000 0.454 652 A N 1.865 124.627 122.820 -0.098 0.000 1.933 652 A HA -0.021 4.287 4.320 -0.020 0.000 0.218 652 A C 2.678 180.181 177.584 -0.135 0.000 1.175 652 A CA 1.777 53.762 52.037 -0.087 0.000 0.628 652 A CB -1.062 17.928 19.000 -0.016 0.000 0.814 652 A HN 0.489 nan 8.150 nan 0.000 0.444 653 S N -0.020 115.589 115.700 -0.151 0.000 2.370 653 S HA -0.235 4.223 4.470 -0.020 0.000 0.226 653 S C 2.104 176.534 174.600 -0.284 0.000 1.033 653 S CA 1.737 59.832 58.200 -0.176 0.000 1.011 653 S CB -0.369 62.749 63.200 -0.138 0.000 0.852 653 S HN 0.743 nan 8.310 nan 0.000 0.457 654 Q N 0.254 119.795 119.800 -0.432 0.000 2.119 654 Q HA 0.025 4.353 4.340 -0.020 0.000 0.201 654 Q C 2.137 177.972 176.000 -0.274 0.000 0.972 654 Q CA 1.058 56.617 55.803 -0.406 0.000 0.847 654 Q CB -0.349 28.078 28.738 -0.519 0.000 0.903 654 Q HN 0.505 nan 8.270 nan 0.000 0.433 655 I N 0.450 120.878 120.570 -0.237 0.000 2.202 655 I HA -0.284 3.874 4.170 -0.020 0.000 0.242 655 I C 2.533 178.517 176.117 -0.221 0.000 1.091 655 I CA 1.115 62.302 61.300 -0.188 0.000 1.368 655 I CB -0.149 37.765 38.000 -0.143 0.000 1.058 655 I HN 0.265 nan 8.210 nan 0.000 0.410 656 M N 0.519 119.982 119.600 -0.227 0.000 2.132 656 M HA -0.239 4.230 4.480 -0.020 0.000 0.263 656 M C 2.408 178.486 176.300 -0.370 0.000 1.065 656 M CA 1.724 56.852 55.300 -0.286 0.000 1.122 656 M CB -0.139 32.342 32.600 -0.198 0.000 1.365 656 M HN 0.074 nan 8.290 nan 0.000 0.411 657 K N 0.277 120.502 120.400 -0.292 0.000 2.009 657 K HA -0.183 4.125 4.320 -0.020 0.000 0.210 657 K C 1.799 178.226 176.600 -0.288 0.000 1.049 657 K CA 1.703 57.824 56.287 -0.276 0.000 0.929 657 K CB -0.295 32.083 32.500 -0.203 0.000 0.714 657 K HN 0.393 nan 8.250 nan 0.000 0.440 658 A N 1.264 123.936 122.820 -0.248 0.000 1.917 658 A HA -0.241 4.067 4.320 -0.020 0.000 0.219 658 A C 1.978 179.396 177.584 -0.276 0.000 1.182 658 A CA 2.210 54.121 52.037 -0.210 0.000 0.633 658 A CB -0.609 18.293 19.000 -0.164 0.000 0.819 658 A HN 0.600 nan 8.150 nan 0.000 0.448 659 E N -0.560 119.405 120.200 -0.392 0.000 2.152 659 E HA -0.052 4.286 4.350 -0.020 0.000 0.192 659 E C 1.876 177.861 176.600 -1.025 0.000 0.983 659 E CA 1.309 57.370 56.400 -0.565 0.000 0.818 659 E CB -0.324 29.036 29.700 -0.568 0.000 0.758 659 E HN 0.636 nan 8.360 nan 0.000 0.467 660 M N 0.154 119.183 119.600 -0.952 0.000 2.254 660 M HA -0.052 4.417 4.480 -0.020 0.000 0.265 660 M C 1.808 177.919 176.300 -0.315 0.000 1.066 660 M CA 0.931 55.700 55.300 -0.886 0.000 1.123 660 M CB 0.031 32.091 32.600 -0.901 0.000 1.388 660 M HN 0.023 nan 8.290 nan 0.000 0.425 661 E N 0.661 120.724 120.200 -0.228 0.000 2.085 661 E HA -0.194 4.144 4.350 -0.020 0.000 0.194 661 E C 2.024 178.621 176.600 -0.005 0.000 0.994 661 E CA 1.348 57.712 56.400 -0.060 0.000 0.801 661 E CB -0.287 29.372 29.700 -0.069 0.000 0.743 661 E HN 0.540 nan 8.360 nan 0.000 0.453 662 R N -0.184 120.271 120.500 -0.075 0.000 2.081 662 R HA -0.141 4.187 4.340 -0.020 0.000 0.235 662 R C 2.305 178.743 176.300 0.229 0.000 1.131 662 R CA 1.519 57.641 56.100 0.036 0.000 0.960 662 R CB -0.236 30.066 30.300 0.002 0.000 0.856 662 R HN 0.250 nan 8.270 nan 0.000 0.436 663 W N 0.368 121.727 121.300 0.099 0.000 2.363 663 W HA -0.056 4.592 4.660 -0.021 0.000 0.296 663 W C 2.018 178.650 176.519 0.188 0.000 1.212 663 W CA 0.435 57.877 57.345 0.162 0.000 1.260 663 W CB -0.714 28.875 29.460 0.216 0.000 1.131 663 W HN 0.092 nan 8.180 nan 0.000 0.530 664 M N 0.113 119.964 119.600 0.418 0.000 2.066 664 M HA -0.202 4.267 4.480 -0.020 0.000 0.259 664 M C 1.839 178.256 176.300 0.194 0.000 1.074 664 M CA 2.311 57.796 55.300 0.308 0.000 1.114 664 M CB -1.756 31.006 32.600 0.270 0.000 1.306 664 M HN 0.024 nan 8.290 nan 0.000 0.411 665 D N 0.111 120.602 120.400 0.152 0.000 2.154 665 D HA -0.267 4.361 4.640 -0.020 0.000 0.190 665 D C 2.099 178.461 176.300 0.103 0.000 1.003 665 D CA 2.230 56.292 54.000 0.103 0.000 0.849 665 D CB -0.173 40.673 40.800 0.078 0.000 0.942 665 D HN 0.242 nan 8.370 nan 0.000 0.446 666 R N 0.281 120.860 120.500 0.133 0.000 2.091 666 R HA -0.223 4.105 4.340 -0.020 0.000 0.238 666 R C 2.331 178.687 176.300 0.093 0.000 1.136 666 R CA 1.893 58.058 56.100 0.109 0.000 0.959 666 R CB -0.346 30.038 30.300 0.140 0.000 0.856 666 R HN 0.418 nan 8.270 nan 0.000 0.437 667 E N 0.364 120.636 120.200 0.121 0.000 2.106 667 E HA -0.126 4.212 4.350 -0.020 0.000 0.192 667 E C 1.862 178.500 176.600 0.063 0.000 0.984 667 E CA 0.939 57.394 56.400 0.092 0.000 0.806 667 E CB -0.010 29.759 29.700 0.115 0.000 0.750 667 E HN 0.427 nan 8.360 nan 0.000 0.458 668 L N 0.022 121.286 121.223 0.068 0.000 2.552 668 L HA 0.060 4.388 4.340 -0.020 0.000 0.227 668 L C 2.155 179.047 176.870 0.037 0.000 1.146 668 L CA 0.430 55.298 54.840 0.048 0.000 0.858 668 L CB -0.182 41.908 42.059 0.051 0.000 0.969 668 L HN 0.061 nan 8.230 nan 0.000 0.451 669 R N 0.622 121.145 120.500 0.039 0.000 2.265 669 R HA 0.142 4.470 4.340 -0.020 0.000 0.194 669 R C 0.224 176.537 176.300 0.021 0.000 0.931 669 R CA 0.381 56.498 56.100 0.028 0.000 1.032 669 R CB 0.425 30.741 30.300 0.028 0.000 0.980 669 R HN 0.272 nan 8.270 nan 0.000 0.497 670 L N -4.116 117.121 121.223 0.024 0.000 3.447 670 L HA 0.490 4.818 4.340 -0.020 0.000 0.353 670 L C 0.097 176.977 176.870 0.016 0.000 1.338 670 L CA -0.292 54.557 54.840 0.016 0.000 0.899 670 L CB 0.481 42.547 42.059 0.012 0.000 1.332 670 L HN 0.086 nan 8.230 nan 0.000 0.608 671 G N 0.578 109.389 108.800 0.019 0.000 2.907 671 G HA2 -0.157 3.791 3.960 -0.020 0.000 0.242 671 G HA3 -0.157 3.791 3.960 -0.020 0.000 0.242 671 G C -2.525 172.386 174.900 0.018 0.000 1.448 671 G CA -0.042 45.068 45.100 0.016 0.000 0.911 671 G HN 0.354 nan 8.290 nan 0.000 0.553 672 P HA 0.442 nan 4.420 nan 0.000 0.329 672 P C 0.143 177.448 177.300 0.009 0.000 1.319 672 P CA -0.189 62.918 63.100 0.011 0.000 0.742 672 P CB 0.377 32.077 31.700 -0.000 0.000 1.564 678 L N 4.776 125.971 121.223 -0.046 0.000 2.318 678 L HA 0.539 4.867 4.340 -0.020 0.000 0.277 678 L C -2.449 174.338 176.870 -0.139 0.000 1.008 678 L CA -1.276 53.501 54.840 -0.106 0.000 0.846 678 L CB 1.798 43.750 42.059 -0.178 0.000 1.220 678 L HN -0.228 nan 8.230 nan 0.000 0.423 679 P HA 0.092 nan 4.420 nan 0.000 0.267 679 P C 0.824 178.042 177.300 -0.137 0.000 1.200 679 P CA -0.089 62.954 63.100 -0.094 0.000 0.772 679 P CB 0.737 32.397 31.700 -0.066 0.000 0.855 680 T N 0.515 115.006 114.554 -0.103 0.000 2.721 680 T HA -0.254 4.084 4.350 -0.020 0.000 0.268 680 T C 1.378 176.013 174.700 -0.108 0.000 1.038 680 T CA 2.176 64.215 62.100 -0.102 0.000 1.145 680 T CB -0.700 68.140 68.868 -0.047 0.000 0.858 680 T HN 0.631 nan 8.240 nan 0.000 0.459 681 D N 0.851 121.202 120.400 -0.081 0.000 2.117 681 D HA -0.117 4.512 4.640 -0.020 0.000 0.197 681 D C 1.764 178.015 176.300 -0.082 0.000 0.987 681 D CA 1.123 55.086 54.000 -0.062 0.000 0.829 681 D CB -0.199 40.576 40.800 -0.042 0.000 0.961 681 D HN 0.224 nan 8.370 nan 0.000 0.460 682 D N -0.009 120.324 120.400 -0.112 0.000 2.144 682 D HA -0.112 4.516 4.640 -0.020 0.000 0.199 682 D C 1.994 178.181 176.300 -0.189 0.000 0.984 682 D CA 0.771 54.699 54.000 -0.121 0.000 0.834 682 D CB -0.136 40.591 40.800 -0.122 0.000 0.955 682 D HN 0.336 nan 8.370 nan 0.000 0.465 683 K N 0.403 120.592 120.400 -0.352 0.000 2.026 683 K HA -0.154 4.154 4.320 -0.020 0.000 0.208 683 K C 1.941 178.423 176.600 -0.196 0.000 1.048 683 K CA 1.123 57.031 56.287 -0.631 0.000 0.929 683 K CB -0.185 31.749 32.500 -0.942 0.000 0.713 683 K HN -0.006 nan 8.250 nan 0.000 0.439 684 N N 1.193 119.838 118.700 -0.093 0.000 2.166 684 N HA -0.153 4.575 4.740 -0.020 0.000 0.186 684 N C 1.401 176.933 175.510 0.037 0.000 1.019 684 N CA 1.417 54.476 53.050 0.015 0.000 0.856 684 N CB 0.141 38.632 38.487 0.008 0.000 0.993 684 N HN 0.099 nan 8.380 nan 0.000 0.426 685 K N -0.144 120.260 120.400 0.007 0.000 2.057 685 K HA -0.056 4.252 4.320 -0.020 0.000 0.207 685 K C 1.951 178.586 176.600 0.058 0.000 1.049 685 K CA 1.151 57.452 56.287 0.024 0.000 0.931 685 K CB -0.132 32.370 32.500 0.003 0.000 0.714 685 K HN 0.283 nan 8.250 nan 0.000 0.440 686 I N 0.697 121.318 120.570 0.084 0.000 2.179 686 I HA -0.303 3.855 4.170 -0.020 0.000 0.242 686 I C 2.442 178.676 176.117 0.195 0.000 1.088 686 I CA 0.941 62.339 61.300 0.163 0.000 1.357 686 I CB -0.236 37.933 38.000 0.282 0.000 1.051 686 I HN 0.162 nan 8.210 nan 0.000 0.409 687 M N 0.341 120.093 119.600 0.255 0.000 2.080 687 M HA -0.214 4.254 4.480 -0.020 0.000 0.260 687 M C 2.476 178.843 176.300 0.112 0.000 1.068 687 M CA 1.967 57.388 55.300 0.202 0.000 1.109 687 M CB -0.986 31.753 32.600 0.232 0.000 1.342 687 M HN 0.209 nan 8.290 nan 0.000 0.405 688 I N -0.455 120.171 120.570 0.093 0.000 2.163 688 I HA -0.352 3.807 4.170 -0.020 0.000 0.243 688 I C 2.682 178.834 176.117 0.058 0.000 1.085 688 I CA 1.757 63.095 61.300 0.063 0.000 1.347 688 I CB -0.447 37.583 38.000 0.050 0.000 1.044 688 I HN 0.371 nan 8.210 nan 0.000 0.408 689 S N 0.306 116.044 115.700 0.062 0.000 2.382 689 S HA -0.137 4.321 4.470 -0.020 0.000 0.228 689 S C 2.058 176.694 174.600 0.059 0.000 1.027 689 S CA 1.520 59.753 58.200 0.056 0.000 0.991 689 S CB -0.400 62.832 63.200 0.054 0.000 0.823 689 S HN 0.239 nan 8.310 nan 0.000 0.469 690 V N 2.379 122.335 119.914 0.069 0.000 2.295 690 V HA -0.142 3.967 4.120 -0.020 0.000 0.246 690 V C 2.843 178.967 176.094 0.051 0.000 1.049 690 V CA 2.181 64.515 62.300 0.057 0.000 1.024 690 V CB -0.841 31.009 31.823 0.044 0.000 0.648 690 V HN 0.484 nan 8.190 nan 0.000 0.447 691 R N 0.223 120.751 120.500 0.047 0.000 2.096 691 R HA -0.247 4.081 4.340 -0.020 0.000 0.240 691 R C 2.422 178.753 176.300 0.053 0.000 1.139 691 R CA 2.030 58.156 56.100 0.042 0.000 0.952 691 R CB -0.479 29.844 30.300 0.038 0.000 0.854 691 R HN 0.510 nan 8.270 nan 0.000 0.436 692 K N 0.672 121.102 120.400 0.051 0.000 2.009 692 K HA -0.212 4.097 4.320 -0.020 0.000 0.210 692 K C 2.122 178.757 176.600 0.058 0.000 1.049 692 K CA 1.564 57.880 56.287 0.048 0.000 0.929 692 K CB 0.082 32.606 32.500 0.040 0.000 0.714 692 K HN 0.060 nan 8.250 nan 0.000 0.440 693 Q N 0.452 120.292 119.800 0.065 0.000 2.167 693 Q HA -0.084 4.244 4.340 -0.020 0.000 0.202 693 Q C 2.189 178.264 176.000 0.125 0.000 0.970 693 Q CA 1.136 56.986 55.803 0.078 0.000 0.855 693 Q CB -0.096 28.688 28.738 0.076 0.000 0.911 693 Q HN 0.488 nan 8.270 nan 0.000 0.438 694 I N 0.361 121.018 120.570 0.145 0.000 2.233 694 I HA -0.235 3.923 4.170 -0.020 0.000 0.243 694 I C 2.324 178.574 176.117 0.221 0.000 1.093 694 I CA 0.961 62.406 61.300 0.241 0.000 1.380 694 I CB -0.102 37.982 38.000 0.141 0.000 1.067 694 I HN 0.222 nan 8.210 nan 0.000 0.413 695 E N 1.079 121.355 120.200 0.128 0.000 2.110 695 E HA -0.209 4.129 4.350 -0.020 0.000 0.193 695 E C 2.245 178.888 176.600 0.073 0.000 0.988 695 E CA 1.109 57.567 56.400 0.096 0.000 0.804 695 E CB 0.055 29.793 29.700 0.063 0.000 0.745 695 E HN 0.414 nan 8.360 nan 0.000 0.458 696 I N 0.517 121.124 120.570 0.061 0.000 2.142 696 I HA -0.317 3.841 4.170 -0.020 0.000 0.240 696 I C 2.657 178.777 176.117 0.004 0.000 1.078 696 I CA 1.385 62.702 61.300 0.029 0.000 1.343 696 I CB -0.286 37.728 38.000 0.024 0.000 1.046 696 I HN 0.192 nan 8.210 nan 0.000 0.405 697 Q N 0.944 120.747 119.800 0.005 0.000 2.096 697 Q HA -0.238 4.090 4.340 -0.020 0.000 0.204 697 Q C 2.158 178.054 176.000 -0.174 0.000 0.982 697 Q CA 2.921 58.649 55.803 -0.125 0.000 0.850 697 Q CB -0.570 28.040 28.738 -0.215 0.000 0.901 697 Q HN 0.596 nan 8.270 nan 0.000 0.422 698 T N -1.953 112.586 114.554 -0.024 0.000 2.867 698 T HA -0.096 4.242 4.350 -0.020 0.000 0.268 698 T C 1.630 176.320 174.700 -0.016 0.000 1.057 698 T CA 1.326 63.432 62.100 0.010 0.000 1.136 698 T CB -0.173 68.792 68.868 0.162 0.000 0.874 698 T HN 0.337 nan 8.240 nan 0.000 0.466 699 K N 0.525 120.920 120.400 -0.009 0.000 2.097 699 K HA 0.172 4.480 4.320 -0.020 0.000 0.205 699 K C 2.131 178.709 176.600 -0.038 0.000 1.050 699 K CA 1.309 57.588 56.287 -0.013 0.000 0.938 699 K CB -0.294 32.204 32.500 -0.002 0.000 0.718 699 K HN 0.433 nan 8.250 nan 0.000 0.442 700 I N 1.061 121.592 120.570 -0.065 0.000 2.700 700 I HA -0.261 3.897 4.170 -0.020 0.000 0.261 700 I C 1.914 177.971 176.117 -0.099 0.000 1.219 700 I CA 1.236 62.486 61.300 -0.083 0.000 1.463 700 I CB -0.135 37.799 38.000 -0.109 0.000 1.092 700 I HN 0.246 nan 8.210 nan 0.000 0.452 701 Q N -0.206 119.529 119.800 -0.109 0.000 2.396 701 Q HA 0.037 4.365 4.340 -0.020 0.000 0.220 701 Q C 1.569 177.540 176.000 -0.048 0.000 0.900 701 Q CA 0.233 55.973 55.803 -0.104 0.000 0.925 701 Q CB 0.206 28.853 28.738 -0.152 0.000 1.065 701 Q HN 0.399 nan 8.270 nan 0.000 0.535 702 N N 0.818 119.501 118.700 -0.028 0.000 2.459 702 N HA -0.045 4.684 4.740 -0.020 0.000 0.181 702 N C 1.104 176.605 175.510 -0.015 0.000 1.046 702 N CA 0.954 53.998 53.050 -0.010 0.000 0.904 702 N CB 0.098 38.586 38.487 0.001 0.000 0.964 702 N HN 0.226 nan 8.380 nan 0.000 0.444 703 A N 1.125 123.930 122.820 -0.025 0.000 1.878 703 A HA 0.067 4.375 4.320 -0.020 0.000 0.215 703 A C 1.158 178.726 177.584 -0.026 0.000 1.310 703 A CA 0.480 52.503 52.037 -0.024 0.000 0.612 703 A CB -0.309 18.675 19.000 -0.028 0.000 0.989 703 A HN 0.100 nan 8.150 nan 0.000 0.472 704 K N 0.000 120.378 120.400 -0.036 0.000 2.780 704 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 704 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 704 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 704 K HN 0.000 nan 8.250 nan 0.000 0.543