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 3n9o_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 NA 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 0.000 177.167 177.300 -0.222 0.000 1.155 192 P CA 0.000 62.843 63.100 -0.427 0.000 0.800 192 P CB 0.000 31.053 31.700 -1.079 0.000 0.726 193 K N 0.353 120.674 120.400 -0.131 0.000 2.588 193 K HA 0.265 4.563 4.320 -0.037 0.000 0.250 193 K C 0.388 177.157 176.600 0.281 0.000 0.972 193 K CA -0.335 55.993 56.287 0.069 0.000 0.821 193 K CB 1.521 34.022 32.500 0.002 0.000 1.249 193 K HN 0.191 nan 8.250 nan 0.000 0.442 194 E N 0.946 121.279 120.200 0.221 0.000 2.097 194 E HA -0.191 4.137 4.350 -0.037 0.000 0.196 194 E C 1.415 178.078 176.600 0.106 0.000 1.000 194 E CA 2.135 58.646 56.400 0.185 0.000 0.804 194 E CB -0.090 29.671 29.700 0.101 0.000 0.740 194 E HN 0.763 nan 8.360 nan 0.000 0.454 195 S N 0.952 116.706 115.700 0.089 0.000 2.420 195 S HA -0.166 4.282 4.470 -0.037 0.000 0.237 195 S C 1.077 175.723 174.600 0.077 0.000 1.023 195 S CA 1.324 59.573 58.200 0.081 0.000 0.991 195 S CB -0.083 63.167 63.200 0.083 0.000 0.792 195 S HN 0.042 nan 8.310 nan 0.000 0.488 196 D N 1.114 121.543 120.400 0.048 0.000 2.395 196 D HA 0.180 4.797 4.640 -0.037 0.000 0.226 196 D C 0.342 176.622 176.300 -0.033 0.000 1.146 196 D CA 0.052 53.993 54.000 -0.097 0.000 0.830 196 D CB -0.029 40.705 40.800 -0.110 0.000 0.958 196 D HN 0.479 nan 8.370 nan 0.000 0.501 197 R N 0.757 121.181 120.500 -0.128 0.000 2.265 197 R HA 0.265 4.582 4.340 -0.037 0.000 0.319 197 R C -0.424 175.811 176.300 -0.109 0.000 1.006 197 R CA -0.552 55.312 56.100 -0.394 0.000 0.880 197 R CB 1.054 30.943 30.300 -0.685 0.000 1.077 197 R HN 0.020 nan 8.270 nan 0.000 0.454 198 C N 4.451 123.744 119.300 -0.011 0.000 2.638 198 C HA 0.165 4.603 4.460 -0.037 0.000 0.410 198 C C 1.815 176.697 174.990 -0.181 0.000 1.404 198 C CA 0.158 59.107 59.018 -0.115 0.000 1.651 198 C CB -0.657 26.773 27.740 -0.516 0.000 2.495 198 C HN 0.991 nan 8.230 nan 0.000 0.606 199 G N 4.312 112.883 108.800 -0.381 0.000 2.956 199 G HA2 0.262 4.200 3.960 -0.037 0.000 0.207 199 G HA3 0.262 4.200 3.960 -0.037 0.000 0.207 199 G C 1.081 176.033 174.900 0.086 0.000 1.162 199 G CA 0.728 45.651 45.100 -0.295 0.000 0.796 199 G HN 1.046 nan 8.290 nan 0.000 0.527 200 G N 0.173 109.084 108.800 0.185 0.000 2.760 200 G HA2 -0.072 3.866 3.960 -0.037 0.000 0.214 200 G HA3 -0.072 3.866 3.960 -0.037 0.000 0.214 200 G C 1.828 176.813 174.900 0.143 0.000 1.212 200 G CA 1.047 46.321 45.100 0.290 0.000 0.858 200 G HN 0.636 nan 8.290 nan 0.000 0.611 201 C N 0.508 119.880 119.300 0.120 0.000 2.626 201 C HA 0.525 4.963 4.460 -0.037 0.000 0.266 201 C C 1.941 176.950 174.990 0.032 0.000 1.317 201 C CA -0.056 59.010 59.018 0.080 0.000 1.716 201 C CB -0.779 27.023 27.740 0.103 0.000 1.819 201 C HN 1.377 nan 8.230 nan 0.000 0.578 202 G N 1.494 110.292 108.800 -0.003 0.000 2.323 202 G HA2 -0.195 3.743 3.960 -0.037 0.000 0.292 202 G HA3 -0.195 3.743 3.960 -0.037 0.000 0.292 202 G C -0.233 174.613 174.900 -0.091 0.000 1.040 202 G CA 0.657 45.721 45.100 -0.060 0.000 0.942 202 G HN 0.792 nan 8.290 nan 0.000 0.506 203 K N -1.849 118.510 120.400 -0.069 0.000 2.480 203 K HA 0.627 4.925 4.320 -0.037 0.000 0.258 203 K C 0.274 176.880 176.600 0.010 0.000 0.990 203 K CA -1.133 55.136 56.287 -0.031 0.000 0.857 203 K CB 1.047 33.611 32.500 0.107 0.000 1.384 203 K HN -0.080 nan 8.250 nan 0.000 0.446 204 F N 0.573 120.689 119.950 0.276 0.000 2.387 204 F HA 0.040 4.545 4.527 -0.037 0.000 0.294 204 F C 1.005 177.124 175.800 0.532 0.000 1.093 204 F CA 0.504 58.730 58.000 0.377 0.000 1.420 204 F CB 0.578 39.697 39.000 0.200 0.000 1.086 204 F HN 0.284 nan 8.300 nan 0.000 0.531 205 T N -0.027 114.837 114.554 0.518 0.000 2.792 205 T HA 0.159 4.487 4.350 -0.037 0.000 0.280 205 T C -0.480 174.322 174.700 0.170 0.000 0.990 205 T CA -0.530 61.785 62.100 0.358 0.000 0.960 205 T CB 1.074 70.099 68.868 0.262 0.000 0.939 205 T HN 0.086 nan 8.240 nan 0.000 0.439 206 H N 2.865 121.779 119.070 -0.259 0.000 2.822 206 H HA 0.004 4.538 4.556 -0.037 0.000 0.373 206 H C 1.485 176.747 175.328 -0.111 0.000 1.223 206 H CA 0.689 56.510 56.048 -0.378 0.000 1.436 206 H CB 0.997 30.301 29.762 -0.763 0.000 1.439 206 H HN 0.898 nan 8.280 nan 0.000 0.618 207 E N 2.079 121.971 120.200 -0.513 0.000 2.023 207 E HA -0.167 4.160 4.350 -0.037 0.000 0.196 207 E C -0.035 176.553 176.600 -0.019 0.000 1.003 207 E CA 0.806 57.077 56.400 -0.215 0.000 0.809 207 E CB -0.180 29.358 29.700 -0.270 0.000 0.755 207 E HN 0.562 nan 8.360 nan 0.000 0.449 236 K N 1.723 122.083 120.400 -0.066 0.000 2.502 236 K HA 0.275 4.573 4.320 -0.037 0.000 0.254 236 K C -0.198 176.314 176.600 -0.146 0.000 0.947 236 K CA -0.433 55.792 56.287 -0.105 0.000 0.834 236 K CB 1.647 34.084 32.500 -0.105 0.000 1.112 236 K HN 0.180 nan 8.250 nan 0.000 0.427 237 N N 2.374 120.932 118.700 -0.235 0.000 2.223 237 N HA -0.199 4.518 4.740 -0.037 0.000 0.185 237 N C 0.175 175.511 175.510 -0.290 0.000 1.016 237 N CA 1.739 54.596 53.050 -0.322 0.000 0.863 237 N CB 0.179 38.271 38.487 -0.658 0.000 0.983 237 N HN 0.882 nan 8.380 nan 0.000 0.429 238 D N -1.423 118.759 120.400 -0.363 0.000 3.369 238 D HA -0.287 4.331 4.640 -0.037 0.000 0.217 238 D C -0.929 174.983 176.300 -0.648 0.000 1.532 238 D CA 1.663 55.386 54.000 -0.462 0.000 1.126 238 D CB -1.051 39.632 40.800 -0.196 0.000 0.683 238 D HN 0.148 nan 8.370 nan 0.000 0.827 239 F N 1.003 120.955 119.950 0.004 0.000 2.627 239 F HA 0.374 4.879 4.527 -0.037 0.000 0.329 239 F C -0.026 175.863 175.800 0.149 0.000 1.378 239 F CA -0.370 57.658 58.000 0.046 0.000 1.134 239 F CB 0.489 39.555 39.000 0.110 0.000 1.229 239 F HN 0.085 nan 8.300 nan 0.000 0.537 240 Q N 0.154 120.062 119.800 0.181 0.000 2.342 240 Q HA 0.459 4.777 4.340 -0.037 0.000 0.267 240 Q C -1.406 174.802 176.000 0.347 0.000 1.038 240 Q CA -0.758 55.285 55.803 0.400 0.000 0.832 240 Q CB 2.603 31.558 28.738 0.363 0.000 1.323 240 Q HN 0.308 nan 8.270 nan 0.000 0.448 241 W N 1.906 123.374 121.300 0.280 0.000 2.799 241 W HA 0.707 5.345 4.660 -0.037 0.000 0.349 241 W C -0.527 175.869 176.519 -0.205 0.000 1.100 241 W CA -0.589 56.813 57.345 0.094 0.000 1.174 241 W CB 1.228 30.815 29.460 0.211 0.000 1.427 241 W HN 0.465 nan 8.180 nan 0.000 0.547 242 I N 1.279 121.813 120.570 -0.060 0.000 2.582 242 I HA 0.757 4.905 4.170 -0.037 0.000 0.292 242 I C -0.054 176.070 176.117 0.010 0.000 1.066 242 I CA -0.740 60.433 61.300 -0.213 0.000 1.053 242 I CB 1.570 39.065 38.000 -0.842 0.000 1.241 242 I HN 0.506 nan 8.210 nan 0.000 0.421 243 G N 5.459 114.062 108.800 -0.328 0.000 2.367 243 G HA2 0.380 4.318 3.960 -0.037 0.000 0.314 243 G HA3 0.380 4.318 3.960 -0.037 0.000 0.314 243 G C -0.893 173.928 174.900 -0.130 0.000 1.130 243 G CA -0.404 44.280 45.100 -0.692 0.000 0.864 243 G HN 0.731 nan 8.290 nan 0.000 0.486 244 C N 2.212 121.477 119.300 -0.060 0.000 2.585 244 C HA 0.222 4.660 4.460 -0.037 0.000 0.406 244 C C 1.270 176.204 174.990 -0.093 0.000 1.312 244 C CA -0.528 58.466 59.018 -0.040 0.000 1.924 244 C CB -0.172 27.559 27.740 -0.015 0.000 2.578 244 C HN 0.798 nan 8.230 nan 0.000 0.580 245 D N 2.260 122.629 120.400 -0.051 0.000 2.363 245 D HA -0.032 4.585 4.640 -0.037 0.000 0.226 245 D C 1.736 178.101 176.300 0.108 0.000 1.020 245 D CA 0.918 54.924 54.000 0.010 0.000 0.892 245 D CB 0.440 41.221 40.800 -0.031 0.000 0.900 245 D HN 0.689 nan 8.370 nan 0.000 0.531 246 S N -0.283 115.476 115.700 0.098 0.000 2.541 246 S HA -0.061 4.386 4.470 -0.037 0.000 0.219 246 S C 2.128 176.723 174.600 -0.008 0.000 1.025 246 S CA 0.692 58.900 58.200 0.013 0.000 0.917 246 S CB -0.253 62.873 63.200 -0.123 0.000 0.859 246 S HN 0.438 nan 8.310 nan 0.000 0.584 247 C N 1.484 120.778 119.300 -0.011 0.000 2.696 247 C HA 0.469 4.907 4.460 -0.037 0.000 0.264 247 C C 0.996 175.961 174.990 -0.042 0.000 1.288 247 C CA 0.249 59.263 59.018 -0.008 0.000 1.717 247 C CB -0.558 27.193 27.740 0.019 0.000 1.893 247 C HN 0.618 nan 8.230 nan 0.000 0.577 248 Q N 0.842 120.594 119.800 -0.081 0.000 2.362 248 Q HA -0.192 4.126 4.340 -0.037 0.000 0.220 248 Q C 0.435 176.299 176.000 -0.228 0.000 0.713 248 Q CA 1.903 57.610 55.803 -0.160 0.000 1.345 248 Q CB -2.903 25.779 28.738 -0.093 0.000 1.570 248 Q HN 0.985 nan 8.270 nan 0.000 0.701 249 T N -2.641 111.815 114.554 -0.162 0.000 2.899 249 T HA 0.379 4.707 4.350 -0.037 0.000 0.295 249 T C 0.084 174.607 174.700 -0.294 0.000 1.033 249 T CA -0.484 61.502 62.100 -0.190 0.000 1.084 249 T CB 0.844 69.586 68.868 -0.209 0.000 0.979 249 T HN 0.238 nan 8.240 nan 0.000 0.532 250 W N 1.427 122.608 121.300 -0.199 0.000 2.438 250 W HA 0.578 5.216 4.660 -0.037 0.000 0.324 250 W C -0.817 175.591 176.519 -0.186 0.000 1.119 250 W CA -0.672 56.642 57.345 -0.052 0.000 1.221 250 W CB 0.918 30.377 29.460 -0.002 0.000 1.253 250 W HN 0.629 nan 8.180 nan 0.000 0.555 251 Y N 0.606 121.155 120.300 0.414 0.000 2.462 251 Y HA 0.284 4.812 4.550 -0.037 0.000 0.346 251 Y C 0.136 176.011 175.900 -0.042 0.000 0.976 251 Y CA -1.368 56.804 58.100 0.121 0.000 1.044 251 Y CB 1.233 39.733 38.460 0.067 0.000 1.230 251 Y HN 0.343 nan 8.280 nan 0.000 0.455 252 H N 2.175 121.162 119.070 -0.137 0.000 2.897 252 H HA 0.007 4.541 4.556 -0.037 0.000 0.347 252 H C 0.415 175.625 175.328 -0.196 0.000 1.068 252 H CA 0.074 55.858 56.048 -0.441 0.000 1.426 252 H CB 0.696 30.163 29.762 -0.492 0.000 1.410 252 H HN 0.750 nan 8.280 nan 0.000 0.597 253 F N 1.137 120.999 119.950 -0.147 0.000 2.085 253 F HA -0.296 4.209 4.527 -0.037 0.000 0.299 253 F C 1.943 177.698 175.800 -0.075 0.000 1.096 253 F CA 1.334 59.192 58.000 -0.237 0.000 1.227 253 F CB -0.223 38.490 39.000 -0.477 0.000 0.983 253 F HN 0.493 nan 8.300 nan 0.000 0.482 254 L N -1.708 119.572 121.223 0.096 0.000 2.551 254 L HA -0.173 4.144 4.340 -0.037 0.000 0.228 254 L C 1.560 178.495 176.870 0.109 0.000 1.153 254 L CA 0.231 55.115 54.840 0.073 0.000 0.851 254 L CB -0.725 41.289 42.059 -0.076 0.000 0.959 254 L HN 0.301 nan 8.230 nan 0.000 0.451 255 C N -1.262 118.111 119.300 0.123 0.000 3.070 255 C HA 0.051 4.489 4.460 -0.037 0.000 0.280 255 C C 2.685 177.717 174.990 0.070 0.000 1.264 255 C CA 0.405 59.522 59.018 0.164 0.000 1.690 255 C CB -0.365 27.532 27.740 0.262 0.000 2.049 255 C HN 0.617 nan 8.230 nan 0.000 0.636 256 S N 0.088 115.783 115.700 -0.010 0.000 2.527 256 S HA 0.270 4.717 4.470 -0.037 0.000 0.222 256 S C 1.682 176.230 174.600 -0.087 0.000 0.985 256 S CA 1.192 59.291 58.200 -0.170 0.000 0.921 256 S CB -0.270 62.770 63.200 -0.267 0.000 0.772 256 S HN 0.963 nan 8.310 nan 0.000 0.529 257 G N 0.868 109.661 108.800 -0.011 0.000 2.205 257 G HA2 -0.234 3.704 3.960 -0.037 0.000 0.261 257 G HA3 -0.234 3.704 3.960 -0.037 0.000 0.261 257 G C 0.004 174.937 174.900 0.056 0.000 0.980 257 G CA 0.337 45.451 45.100 0.024 0.000 0.632 257 G HN 0.539 nan 8.290 nan 0.000 0.533 258 L N 0.748 122.012 121.223 0.068 0.000 2.436 258 L HA 0.516 4.834 4.340 -0.037 0.000 0.265 258 L C 0.801 177.730 176.870 0.100 0.000 1.168 258 L CA -0.447 54.451 54.840 0.097 0.000 0.815 258 L CB 0.672 42.833 42.059 0.170 0.000 1.109 258 L HN 0.235 nan 8.230 nan 0.000 0.462 259 E N 0.501 120.646 120.200 -0.092 0.000 2.227 259 E HA 0.075 4.403 4.350 -0.037 0.000 0.268 259 E C 0.161 176.425 176.600 -0.560 0.000 0.990 259 E CA -0.542 55.759 56.400 -0.166 0.000 0.856 259 E CB 1.544 31.239 29.700 -0.009 0.000 1.159 259 E HN 0.507 nan 8.360 nan 0.000 0.401 260 Q N 1.594 121.017 119.800 -0.628 0.000 2.197 260 Q HA -0.227 4.090 4.340 -0.037 0.000 0.207 260 Q C 1.703 177.248 176.000 -0.759 0.000 0.984 260 Q CA 1.928 57.046 55.803 -1.141 0.000 0.869 260 Q CB -0.239 28.234 28.738 -0.441 0.000 0.906 260 Q HN 0.729 nan 8.270 nan 0.000 0.426 261 F N -0.095 119.631 119.950 -0.374 0.000 2.494 261 F HA 0.011 4.517 4.527 -0.035 0.000 0.298 261 F C 1.063 176.666 175.800 -0.329 0.000 1.106 261 F CA 0.976 58.781 58.000 -0.325 0.000 1.452 261 F CB -0.098 38.873 39.000 -0.048 0.000 1.085 261 F HN 0.059 nan 8.300 nan 0.000 0.569 262 E N -0.992 118.685 120.200 -0.872 0.000 2.472 262 E HA -0.047 4.281 4.350 -0.037 0.000 0.196 262 E C 1.225 177.675 176.600 -0.249 0.000 1.033 262 E CA -0.033 55.966 56.400 -0.668 0.000 0.886 262 E CB -0.288 29.067 29.700 -0.576 0.000 0.944 262 E HN 0.376 nan 8.360 nan 0.000 0.492 263 Y N 0.042 120.223 120.300 -0.198 0.000 2.365 263 Y HA -0.238 4.290 4.550 -0.036 0.000 0.287 263 Y C 1.857 177.775 175.900 0.029 0.000 1.162 263 Y CA 0.738 58.845 58.100 0.013 0.000 1.260 263 Y CB -0.786 37.657 38.460 -0.028 0.000 0.976 263 Y HN 0.334 nan 8.280 nan 0.000 0.548 264 Y N -3.406 116.845 120.300 -0.083 0.000 2.481 264 Y HA 0.392 4.920 4.550 -0.038 0.000 0.247 264 Y C 1.264 177.013 175.900 -0.251 0.000 1.151 264 Y CA -0.164 57.829 58.100 -0.177 0.000 1.238 264 Y CB -0.651 37.666 38.460 -0.239 0.000 1.179 264 Y HN -0.083 nan 8.280 nan 0.000 0.524 265 L N -0.215 120.532 121.223 -0.793 0.000 2.209 265 L HA 0.031 4.349 4.340 -0.037 0.000 0.207 265 L C -0.197 176.471 176.870 -0.336 0.000 1.094 265 L CA 0.415 54.786 54.840 -0.782 0.000 0.790 265 L CB -0.215 41.245 42.059 -0.998 0.000 0.932 265 L HN 0.134 nan 8.230 nan 0.000 0.447 266 Y N -0.143 120.155 120.300 -0.004 0.000 2.326 266 Y HA 0.122 4.650 4.550 -0.037 0.000 0.337 266 Y C 1.195 176.893 175.900 -0.337 0.000 1.023 266 Y CA -0.960 57.070 58.100 -0.117 0.000 1.143 266 Y CB 0.976 39.390 38.460 -0.078 0.000 1.183 266 Y HN -0.050 nan 8.280 nan 0.000 0.485 267 E N 2.446 122.254 120.200 -0.654 0.000 2.076 267 E HA -0.019 4.309 4.350 -0.037 0.000 0.190 267 E C -0.295 176.071 176.600 -0.390 0.000 0.979 267 E CA 0.886 56.689 56.400 -0.995 0.000 0.807 267 E CB 0.326 29.402 29.700 -1.041 0.000 0.761 267 E HN 0.509 nan 8.360 nan 0.000 0.454 268 K N 0.476 120.671 120.400 -0.343 0.000 2.358 268 K HA 0.223 4.521 4.320 -0.037 0.000 0.260 268 K C -1.386 174.864 176.600 -0.584 0.000 0.956 268 K CA -0.611 55.412 56.287 -0.440 0.000 0.834 268 K CB 1.561 33.733 32.500 -0.547 0.000 1.102 268 K HN 0.025 nan 8.250 nan 0.000 0.431 269 F N 4.138 123.733 119.950 -0.592 0.000 2.415 269 F HA 0.440 4.945 4.527 -0.037 0.000 0.348 269 F C -1.146 174.315 175.800 -0.566 0.000 1.119 269 F CA -0.724 56.946 58.000 -0.549 0.000 1.069 269 F CB 0.531 39.370 39.000 -0.267 0.000 1.124 269 F HN 0.392 nan 8.300 nan 0.000 0.472 270 F N 6.804 126.195 119.950 -0.931 0.000 2.402 270 F HA 0.316 4.821 4.527 -0.037 0.000 0.355 270 F C 0.650 175.675 175.800 -1.292 0.000 1.123 270 F CA -1.235 56.204 58.000 -0.934 0.000 1.021 270 F CB 0.736 39.412 39.000 -0.539 0.000 1.160 270 F HN 0.691 nan 8.300 nan 0.000 0.451 271 C N 3.635 122.326 119.300 -1.016 0.000 2.758 271 C HA 0.164 4.602 4.460 -0.037 0.000 0.371 271 C C -1.215 173.544 174.990 -0.385 0.000 1.342 271 C CA -0.976 57.601 59.018 -0.735 0.000 2.257 271 C CB 0.773 28.323 27.740 -0.316 0.000 2.621 271 C HN 0.667 nan 8.230 nan 0.000 0.730 272 P HA -0.053 nan 4.420 nan 0.000 0.220 272 P C 1.434 178.667 177.300 -0.111 0.000 1.148 272 P CA 1.804 64.802 63.100 -0.170 0.000 0.803 272 P CB -0.089 31.537 31.700 -0.124 0.000 0.782 273 K N -1.108 119.257 120.400 -0.057 0.000 2.057 273 K HA -0.078 4.220 4.320 -0.037 0.000 0.207 273 K C 1.037 177.659 176.600 0.037 0.000 1.049 273 K CA 0.947 57.247 56.287 0.021 0.000 0.931 273 K CB -0.620 31.933 32.500 0.090 0.000 0.714 273 K HN 0.228 nan 8.250 nan 0.000 0.440 274 C N -0.766 118.492 119.300 -0.069 0.000 2.644 274 C HA 0.182 4.620 4.460 -0.037 0.000 0.330 274 C C 1.806 176.559 174.990 -0.395 0.000 1.606 274 C CA -0.814 57.976 59.018 -0.380 0.000 2.115 274 C CB 1.234 28.679 27.740 -0.491 0.000 1.990 274 C HN 0.437 nan 8.230 nan 0.000 0.581 275 V N -0.808 118.771 119.914 -0.558 0.000 0.647 275 V HA -0.179 3.919 4.120 -0.037 0.000 0.077 275 V C -1.803 174.110 176.094 -0.301 0.000 2.746 275 V CA 1.809 63.875 62.300 -0.390 0.000 3.720 275 V CB -2.185 29.447 31.823 -0.319 0.000 1.185 275 V HN 0.796 nan 8.190 nan 0.000 1.153 276 P HA 0.057 nan 4.420 nan 0.000 0.224 276 P C 1.126 178.373 177.300 -0.088 0.000 1.159 276 P CA 1.610 64.640 63.100 -0.116 0.000 0.824 276 P CB -0.093 31.581 31.700 -0.044 0.000 0.833 277 H N -2.952 116.031 119.070 -0.144 0.000 2.549 277 H HA 0.343 4.877 4.556 -0.037 0.000 0.279 277 H C 0.445 175.648 175.328 -0.208 0.000 1.018 277 H CA 0.588 56.549 56.048 -0.145 0.000 1.175 277 H CB 0.211 29.899 29.762 -0.125 0.000 1.485 277 H HN -0.089 nan 8.280 nan 0.000 0.543 278 T N -0.869 113.337 114.554 -0.580 0.000 3.029 278 T HA 0.390 4.717 4.350 -0.037 0.000 0.256 278 T C 0.605 175.000 174.700 -0.509 0.000 0.914 278 T CA 0.736 62.433 62.100 -0.672 0.000 0.880 278 T CB 0.163 68.358 68.868 -1.121 0.000 1.246 278 T HN 0.855 nan 8.240 nan 0.000 0.523 279 G N 0.976 109.582 108.800 -0.323 0.000 2.661 279 G HA2 -0.074 3.864 3.960 -0.037 0.000 0.685 279 G HA3 -0.074 3.864 3.960 -0.037 0.000 0.685 279 G C -0.811 174.081 174.900 -0.014 0.000 1.298 279 G CA -0.692 44.346 45.100 -0.103 0.000 0.855 279 G HN 0.530 nan 8.290 nan 0.000 0.560 280 H N -0.083 118.998 119.070 0.018 0.000 2.745 280 H HA 0.334 4.868 4.556 -0.037 0.000 0.373 280 H C 1.221 176.593 175.328 0.073 0.000 1.226 280 H CA 0.666 56.723 56.048 0.015 0.000 1.435 280 H CB 0.496 30.252 29.762 -0.010 0.000 1.461 280 H HN 0.538 nan 8.280 nan 0.000 0.616 281 S N 0.925 116.574 115.700 -0.086 0.000 2.568 281 S HA 0.041 4.489 4.470 -0.037 0.000 0.282 281 S C 0.297 174.765 174.600 -0.220 0.000 1.338 281 S CA -0.459 57.473 58.200 -0.447 0.000 1.045 281 S CB 0.146 62.760 63.200 -0.976 0.000 0.873 281 S HN 0.241 nan 8.310 nan 0.000 0.516 282 I N 3.379 123.809 120.570 -0.233 0.000 2.304 282 I HA 0.245 4.393 4.170 -0.037 0.000 0.291 282 I C 0.804 176.965 176.117 0.074 0.000 1.018 282 I CA -0.235 61.047 61.300 -0.030 0.000 1.260 282 I CB 0.649 38.612 38.000 -0.061 0.000 1.390 282 I HN 0.557 nan 8.210 nan 0.000 0.475 283 R N 5.097 125.721 120.500 0.207 0.000 2.459 283 R HA 0.401 4.719 4.340 -0.037 0.000 0.281 283 R C -0.828 175.557 176.300 0.142 0.000 1.050 283 R CA -0.702 55.525 56.100 0.211 0.000 1.055 283 R CB 0.294 30.739 30.300 0.241 0.000 1.045 283 R HN 0.280 nan 8.270 nan 0.000 0.495 284 Y N 1.572 121.953 120.300 0.134 0.000 2.861 284 Y HA -0.131 4.396 4.550 -0.037 0.000 0.344 284 Y C 0.766 176.851 175.900 0.309 0.000 1.272 284 Y CA 0.729 58.929 58.100 0.167 0.000 1.502 284 Y CB 0.382 38.876 38.460 0.057 0.000 1.333 284 Y HN 0.386 nan 8.280 nan 0.000 0.634 285 K N 1.182 121.840 120.400 0.430 0.000 2.218 285 K HA 0.301 4.599 4.320 -0.037 0.000 0.276 285 K C -0.896 175.988 176.600 0.473 0.000 1.022 285 K CA -0.684 55.816 56.287 0.355 0.000 0.946 285 K CB 0.910 33.551 32.500 0.237 0.000 1.000 285 K HN 0.296 nan 8.250 nan 0.000 0.468 286 V N 4.240 124.391 119.914 0.395 0.000 2.359 286 V HA -0.052 4.046 4.120 -0.037 0.000 0.248 286 V C 0.989 177.251 176.094 0.279 0.000 1.091 286 V CA 0.281 62.824 62.300 0.405 0.000 1.103 286 V CB 0.302 32.219 31.823 0.158 0.000 1.176 286 V HN 0.670 nan 8.190 nan 0.000 0.488 287 V N 3.899 123.988 119.914 0.292 0.000 2.992 287 V HA 0.297 4.395 4.120 -0.037 0.000 0.250 287 V C 1.240 177.419 176.094 0.143 0.000 1.090 287 V CA 1.292 63.702 62.300 0.184 0.000 1.101 287 V CB 0.699 32.616 31.823 0.157 0.000 0.743 287 V HN 0.867 nan 8.190 nan 0.000 0.468 288 A N 0.334 123.231 122.820 0.129 0.000 3.300 288 A HA 0.505 4.803 4.320 -0.037 0.000 0.300 288 A C -1.853 175.728 177.584 -0.005 0.000 1.099 288 A CA -0.608 51.434 52.037 0.010 0.000 0.846 288 A CB 0.413 19.282 19.000 -0.219 0.000 1.255 288 A HN 0.188 nan 8.150 nan 0.000 0.519 289 P HA -0.180 nan 4.420 nan 0.000 0.229 289 P C 0.658 177.968 177.300 0.017 0.000 1.150 289 P CA 1.219 64.341 63.100 0.037 0.000 0.765 289 P CB -0.272 31.424 31.700 -0.007 0.000 0.783 290 H N -2.089 116.964 119.070 -0.029 0.000 2.549 290 H HA 0.312 4.845 4.556 -0.038 0.000 0.279 290 H C 0.273 175.531 175.328 -0.116 0.000 1.018 290 H CA -0.307 55.709 56.048 -0.053 0.000 1.175 290 H CB 0.153 29.889 29.762 -0.044 0.000 1.485 290 H HN -0.069 nan 8.280 nan 0.000 0.543 291 R N 0.270 120.520 120.500 -0.417 0.000 2.803 291 R HA 0.195 4.513 4.340 -0.037 0.000 0.276 291 R C 0.287 176.485 176.300 -0.170 0.000 0.978 291 R CA -0.884 54.957 56.100 -0.431 0.000 0.939 291 R CB 0.668 30.666 30.300 -0.503 0.000 1.179 291 R HN 0.153 nan 8.270 nan 0.000 0.472 292 Y N 0.823 121.091 120.300 -0.053 0.000 2.224 292 Y HA -0.074 4.453 4.550 -0.038 0.000 0.289 292 Y C 1.150 177.009 175.900 -0.068 0.000 1.146 292 Y CA 0.779 58.896 58.100 0.029 0.000 1.182 292 Y CB 0.146 38.591 38.460 -0.025 0.000 0.983 292 Y HN 0.098 nan 8.280 nan 0.000 0.524 293 R N 2.184 122.566 120.500 -0.196 0.000 4.138 293 R HA -0.018 4.300 4.340 -0.037 0.000 0.206 293 R C 0.442 176.270 176.300 -0.787 0.000 1.667 293 R CA -0.222 55.418 56.100 -0.767 0.000 1.481 293 R CB -0.620 29.221 30.300 -0.764 0.000 1.388 293 R HN 0.568 nan 8.270 nan 0.000 0.776 294 W N 0.767 121.909 121.300 -0.262 0.000 2.632 294 W HA -0.200 4.438 4.660 -0.037 0.000 0.248 294 W C 0.155 176.632 176.519 -0.071 0.000 1.259 294 W CA 0.322 57.591 57.345 -0.127 0.000 1.288 294 W CB -0.579 28.914 29.460 0.055 0.000 1.136 294 W HN 0.434 nan 8.180 nan 0.000 0.640 295 Y N 0.472 120.566 120.300 -0.344 0.000 2.467 295 Y HA 0.505 5.032 4.550 -0.037 0.000 0.250 295 Y C 0.623 176.407 175.900 -0.193 0.000 1.155 295 Y CA -0.717 57.209 58.100 -0.290 0.000 1.249 295 Y CB -0.996 36.948 38.460 -0.860 0.000 1.146 295 Y HN -0.151 nan 8.280 nan 0.000 0.524 296 S N 2.379 117.795 115.700 -0.473 0.000 2.422 296 S HA 0.380 4.827 4.470 -0.037 0.000 0.308 296 S C -1.923 172.615 174.600 -0.103 0.000 1.097 296 S CA -1.643 56.401 58.200 -0.260 0.000 1.099 296 S CB 1.118 64.064 63.200 -0.423 0.000 0.976 296 S HN 0.025 nan 8.310 nan 0.000 0.471 297 P HA -0.023 nan 4.420 nan 0.000 0.220 297 P C 0.821 178.154 177.300 0.054 0.000 1.148 297 P CA 0.749 63.878 63.100 0.048 0.000 0.803 297 P CB 0.071 31.817 31.700 0.077 0.000 0.782 298 N N -0.146 118.574 118.700 0.033 0.000 2.520 298 N HA -0.106 4.612 4.740 -0.037 0.000 0.185 298 N C 1.089 176.630 175.510 0.051 0.000 1.068 298 N CA 0.886 53.979 53.050 0.072 0.000 0.911 298 N CB -0.224 38.288 38.487 0.042 0.000 0.961 298 N HN 0.415 nan 8.380 nan 0.000 0.446 299 E N 0.136 120.300 120.200 -0.061 0.000 2.498 299 E HA 0.101 4.429 4.350 -0.037 0.000 0.203 299 E C 1.098 177.611 176.600 -0.145 0.000 1.013 299 E CA -0.152 56.133 56.400 -0.192 0.000 0.927 299 E CB 0.346 29.887 29.700 -0.265 0.000 1.012 299 E HN 0.281 nan 8.360 nan 0.000 0.482 300 K N 1.165 121.580 120.400 0.026 0.000 2.089 300 K HA -0.198 4.100 4.320 -0.037 0.000 0.210 300 K C 2.004 178.747 176.600 0.238 0.000 1.048 300 K CA 1.799 58.185 56.287 0.165 0.000 0.926 300 K CB -0.301 32.303 32.500 0.173 0.000 0.714 300 K HN 0.384 nan 8.250 nan 0.000 0.448 301 H N -0.176 118.956 119.070 0.104 0.000 2.539 301 H HA 0.173 4.707 4.556 -0.036 0.000 0.267 301 H C 0.694 176.070 175.328 0.080 0.000 0.982 301 H CA -0.139 55.953 56.048 0.073 0.000 1.146 301 H CB -0.277 29.505 29.762 0.034 0.000 1.382 301 H HN 0.031 nan 8.280 nan 0.000 0.577 302 L N 0.904 121.947 121.223 -0.301 0.000 2.479 302 L HA 0.357 4.674 4.340 -0.037 0.000 0.249 302 L C 1.248 178.126 176.870 0.013 0.000 1.178 302 L CA -0.418 54.290 54.840 -0.221 0.000 0.811 302 L CB 0.526 42.406 42.059 -0.298 0.000 1.187 302 L HN 0.190 nan 8.230 nan 0.000 0.480 303 G N 0.053 108.846 108.800 -0.012 0.000 2.594 303 G HA2 0.345 4.283 3.960 -0.037 0.000 0.243 303 G HA3 0.345 4.283 3.960 -0.037 0.000 0.243 303 G C -0.208 174.758 174.900 0.110 0.000 1.229 303 G CA -0.675 44.444 45.100 0.032 0.000 0.843 303 G HN 0.427 nan 8.290 nan 0.000 0.578 304 I N 0.927 121.561 120.570 0.107 0.000 2.517 304 I HA 0.053 4.201 4.170 -0.037 0.000 0.285 304 I C 0.546 176.680 176.117 0.028 0.000 1.106 304 I CA 0.408 61.792 61.300 0.140 0.000 1.402 304 I CB 0.424 38.515 38.000 0.151 0.000 1.399 304 I HN 0.432 nan 8.210 nan 0.000 0.535 305 E N 4.888 125.016 120.200 -0.121 0.000 2.231 305 E HA 0.159 4.487 4.350 -0.037 0.000 0.277 305 E C 0.799 177.196 176.600 -0.338 0.000 0.999 305 E CA -0.600 55.599 56.400 -0.335 0.000 0.827 305 E CB 2.227 31.405 29.700 -0.869 0.000 1.101 305 E HN 0.415 nan 8.360 nan 0.000 0.393 306 V N 2.768 122.395 119.914 -0.478 0.000 2.380 306 V HA -0.231 3.867 4.120 -0.037 0.000 0.251 306 V C 1.902 177.458 176.094 -0.897 0.000 1.063 306 V CA 2.440 64.021 62.300 -1.198 0.000 1.055 306 V CB -0.524 30.839 31.823 -0.766 0.000 0.657 306 V HN 0.951 nan 8.190 nan 0.000 0.455 307 G N -0.091 108.680 108.800 -0.048 0.000 2.712 307 G HA2 -0.049 3.889 3.960 -0.037 0.000 0.212 307 G HA3 -0.049 3.889 3.960 -0.037 0.000 0.212 307 G C 0.871 175.972 174.900 0.334 0.000 1.142 307 G CA 0.651 45.883 45.100 0.220 0.000 0.789 307 G HN 0.639 nan 8.290 nan 0.000 0.535 308 S N -0.382 115.465 115.700 0.245 0.000 2.589 308 S HA 0.162 4.609 4.470 -0.037 0.000 0.265 308 S C 1.379 176.042 174.600 0.105 0.000 1.342 308 S CA 0.144 58.459 58.200 0.192 0.000 1.005 308 S CB 1.658 64.883 63.200 0.043 0.000 0.909 308 S HN 0.259 nan 8.310 nan 0.000 0.555 309 K N 0.525 120.733 120.400 -0.321 0.000 2.026 309 K HA -0.133 4.165 4.320 -0.037 0.000 0.208 309 K C 1.979 178.443 176.600 -0.225 0.000 1.048 309 K CA 1.875 57.734 56.287 -0.713 0.000 0.929 309 K CB -0.983 30.697 32.500 -1.367 0.000 0.713 309 K HN 0.781 nan 8.250 nan 0.000 0.439 310 T N 0.131 114.619 114.554 -0.110 0.000 2.720 310 T HA -0.199 4.129 4.350 -0.037 0.000 0.268 310 T C 1.166 175.870 174.700 0.007 0.000 1.037 310 T CA 1.615 63.698 62.100 -0.029 0.000 1.144 310 T CB -0.398 68.496 68.868 0.044 0.000 0.864 310 T HN 0.529 nan 8.240 nan 0.000 0.444 311 W N 1.561 122.806 121.300 -0.091 0.000 2.358 311 W HA -0.018 4.617 4.660 -0.041 0.000 0.303 311 W C 1.814 178.266 176.519 -0.112 0.000 1.208 311 W CA 0.852 58.135 57.345 -0.104 0.000 1.274 311 W CB -0.319 29.071 29.460 -0.117 0.000 1.138 311 W HN 0.180 nan 8.180 nan 0.000 0.515 312 I N 0.149 120.800 120.570 0.134 0.000 2.286 312 I HA -0.242 3.906 4.170 -0.037 0.000 0.245 312 I C 2.204 178.273 176.117 -0.079 0.000 1.104 312 I CA 1.499 62.831 61.300 0.054 0.000 1.397 312 I CB -0.841 37.315 38.000 0.260 0.000 1.072 312 I HN -0.075 nan 8.210 nan 0.000 0.417 313 E N 1.237 121.397 120.200 -0.067 0.000 2.048 313 E HA -0.314 4.014 4.350 -0.037 0.000 0.202 313 E C 1.699 178.195 176.600 -0.173 0.000 1.021 313 E CA 2.229 58.572 56.400 -0.096 0.000 0.825 313 E CB -0.233 29.413 29.700 -0.090 0.000 0.756 313 E HN 0.405 nan 8.360 nan 0.000 0.454 314 D N -0.960 119.298 120.400 -0.238 0.000 2.087 314 D HA -0.195 4.423 4.640 -0.037 0.000 0.192 314 D C 1.804 177.868 176.300 -0.392 0.000 0.993 314 D CA 1.266 55.088 54.000 -0.296 0.000 0.828 314 D CB -0.418 40.186 40.800 -0.327 0.000 0.968 314 D HN 0.231 nan 8.370 nan 0.000 0.448 315 F N 0.630 120.094 119.950 -0.810 0.000 2.184 315 F HA -0.191 4.311 4.527 -0.041 0.000 0.301 315 F C 2.085 177.566 175.800 -0.532 0.000 1.076 315 F CA 1.202 58.637 58.000 -0.941 0.000 1.295 315 F CB -0.100 37.918 39.000 -1.637 0.000 1.026 315 F HN 0.045 nan 8.300 nan 0.000 0.494 316 I N 0.118 120.439 120.570 -0.415 0.000 2.361 316 I HA -0.292 3.856 4.170 -0.037 0.000 0.251 316 I C 2.368 178.294 176.117 -0.318 0.000 1.133 316 I CA 1.789 62.892 61.300 -0.329 0.000 1.413 316 I CB -0.708 37.208 38.000 -0.139 0.000 1.073 316 I HN 0.325 nan 8.210 nan 0.000 0.424 317 T N -1.311 113.069 114.554 -0.290 0.000 3.113 317 T HA -0.042 4.286 4.350 -0.037 0.000 0.256 317 T C 1.493 176.050 174.700 -0.238 0.000 1.131 317 T CA 0.309 62.277 62.100 -0.220 0.000 1.074 317 T CB -0.136 68.628 68.868 -0.174 0.000 0.944 317 T HN 0.550 nan 8.240 nan 0.000 0.516 318 R N 0.176 120.467 120.500 -0.348 0.000 2.541 318 R HA 0.280 4.598 4.340 -0.037 0.000 0.332 318 R C 1.581 177.650 176.300 -0.384 0.000 0.951 318 R CA 0.398 56.318 56.100 -0.301 0.000 1.136 318 R CB -0.173 29.976 30.300 -0.252 0.000 1.449 318 R HN 0.442 nan 8.270 nan 0.000 0.531 319 E N 2.405 122.223 120.200 -0.638 0.000 2.153 319 E HA -0.231 4.097 4.350 -0.037 0.000 0.194 319 E C 1.192 177.686 176.600 -0.176 0.000 0.988 319 E CA 1.864 57.836 56.400 -0.712 0.000 0.811 319 E CB -0.401 28.661 29.700 -1.063 0.000 0.746 319 E HN 0.530 nan 8.360 nan 0.000 0.466 320 N N 0.802 119.422 118.700 -0.133 0.000 2.571 320 N HA -0.116 4.601 4.740 -0.037 0.000 0.189 320 N C 1.284 176.796 175.510 0.004 0.000 1.154 320 N CA 1.486 54.520 53.050 -0.027 0.000 0.907 320 N CB -0.762 37.703 38.487 -0.036 0.000 0.977 320 N HN 0.441 nan 8.380 nan 0.000 0.449 321 T N -3.078 111.468 114.554 -0.014 0.000 3.067 321 T HA 0.132 4.459 4.350 -0.037 0.000 0.261 321 T C 0.689 175.441 174.700 0.086 0.000 1.110 321 T CA -0.264 61.849 62.100 0.022 0.000 1.113 321 T CB -0.546 68.320 68.868 -0.003 0.000 0.917 321 T HN -0.067 nan 8.240 nan 0.000 0.499 322 V N 5.269 125.270 119.914 0.146 0.000 2.557 322 V HA 0.180 4.278 4.120 -0.037 0.000 0.301 322 V C -1.701 174.517 176.094 0.206 0.000 1.026 322 V CA -1.546 60.908 62.300 0.257 0.000 1.137 322 V CB 0.110 32.215 31.823 0.469 0.000 0.917 322 V HN 0.430 nan 8.190 nan 0.000 0.484 323 P HA 0.148 nan 4.420 nan 0.000 0.272 323 P C -0.187 177.191 177.300 0.131 0.000 1.223 323 P CA -0.219 62.958 63.100 0.127 0.000 0.784 323 P CB 0.608 32.372 31.700 0.107 0.000 0.923 324 S N 2.480 118.236 115.700 0.093 0.000 2.593 324 S HA 0.322 4.770 4.470 -0.037 0.000 0.269 324 S C -1.982 172.665 174.600 0.078 0.000 1.334 324 S CA -0.689 57.558 58.200 0.078 0.000 1.015 324 S CB -0.721 62.510 63.200 0.052 0.000 0.912 324 S HN 0.446 nan 8.310 nan 0.000 0.541 325 P HA 0.246 nan 4.420 nan 0.000 0.276 325 P C -0.065 177.266 177.300 0.052 0.000 1.252 325 P CA -0.560 62.583 63.100 0.072 0.000 0.802 325 P CB 0.155 31.883 31.700 0.047 0.000 1.035 326 T N -2.561 112.028 114.554 0.059 0.000 2.816 326 T HA 0.162 4.490 4.350 -0.037 0.000 0.282 326 T C 0.712 175.428 174.700 0.027 0.000 0.993 326 T CA -0.403 61.723 62.100 0.042 0.000 0.994 326 T CB 0.238 69.135 68.868 0.047 0.000 1.025 326 T HN 0.208 nan 8.240 nan 0.000 0.529 327 D N 0.090 120.500 120.400 0.016 0.000 2.310 327 D HA -0.045 4.573 4.640 -0.037 0.000 0.212 327 D C 1.363 177.661 176.300 -0.004 0.000 0.965 327 D CA 0.676 54.674 54.000 -0.003 0.000 0.879 327 D CB -0.142 40.659 40.800 0.003 0.000 0.921 327 D HN 0.547 nan 8.370 nan 0.000 0.510 328 D N 0.586 121.002 120.400 0.027 0.000 2.224 328 D HA -0.070 4.548 4.640 -0.037 0.000 0.205 328 D C 1.811 178.163 176.300 0.086 0.000 0.965 328 D CA 0.663 54.693 54.000 0.050 0.000 0.852 328 D CB 0.192 41.028 40.800 0.059 0.000 0.947 328 D HN 0.388 nan 8.370 nan 0.000 0.494 329 E N -0.296 119.964 120.200 0.100 0.000 2.057 329 E HA 0.021 4.348 4.350 -0.037 0.000 0.190 329 E C 0.742 177.310 176.600 -0.052 0.000 0.969 329 E CA 0.296 56.811 56.400 0.191 0.000 0.812 329 E CB 0.784 30.644 29.700 0.267 0.000 0.777 329 E HN 0.062 nan 8.360 nan 0.000 0.455 330 V N -0.652 119.196 119.914 -0.111 0.000 2.638 330 V HA 0.450 4.548 4.120 -0.037 0.000 0.306 330 V C -1.127 174.839 176.094 -0.214 0.000 1.052 330 V CA -1.255 60.909 62.300 -0.227 0.000 0.885 330 V CB 1.646 33.344 31.823 -0.209 0.000 0.999 330 V HN 0.235 nan 8.190 nan 0.000 0.424 331 C N 7.691 126.767 119.300 -0.374 0.000 2.255 331 C HA 0.681 5.119 4.460 -0.037 0.000 0.326 331 C C 0.096 175.029 174.990 -0.095 0.000 1.258 331 C CA -0.619 58.233 59.018 -0.277 0.000 1.676 331 C CB -1.130 26.317 27.740 -0.488 0.000 2.314 331 C HN 0.884 nan 8.230 nan 0.000 0.509 332 I N 7.282 127.848 120.570 -0.006 0.000 2.365 332 I HA 0.498 4.646 4.170 -0.037 0.000 0.291 332 I C 0.254 176.436 176.117 0.107 0.000 1.004 332 I CA -0.030 61.301 61.300 0.053 0.000 1.311 332 I CB 1.219 39.233 38.000 0.024 0.000 1.401 332 I HN 0.631 nan 8.210 nan 0.000 0.491 333 V N 2.722 122.723 119.914 0.145 0.000 3.102 333 V HA 0.499 4.597 4.120 -0.037 0.000 0.312 333 V C 0.309 176.468 176.094 0.108 0.000 1.135 333 V CA -0.658 61.731 62.300 0.149 0.000 1.022 333 V CB 2.239 34.197 31.823 0.225 0.000 1.056 333 V HN 0.655 nan 8.190 nan 0.000 0.436 334 E N 1.506 121.764 120.200 0.097 0.000 2.140 334 E HA 0.114 4.442 4.350 -0.037 0.000 0.191 334 E C -0.096 176.552 176.600 0.080 0.000 0.973 334 E CA 1.509 57.956 56.400 0.078 0.000 0.829 334 E CB 0.238 29.981 29.700 0.072 0.000 0.781 334 E HN 1.059 nan 8.360 nan 0.000 0.466 335 D N -2.685 117.773 120.400 0.097 0.000 2.664 335 D HA 0.229 4.847 4.640 -0.037 0.000 0.292 335 D C 0.986 177.320 176.300 0.056 0.000 1.214 335 D CA -0.357 53.691 54.000 0.079 0.000 0.932 335 D CB 0.108 40.990 40.800 0.136 0.000 1.420 335 D HN -0.126 nan 8.370 nan 0.000 0.471 336 G N -1.175 107.586 108.800 -0.065 0.000 2.443 336 G HA2 -0.200 3.738 3.960 -0.037 0.000 0.219 336 G HA3 -0.200 3.738 3.960 -0.037 0.000 0.219 336 G C 0.649 175.477 174.900 -0.119 0.000 1.131 336 G CA 0.672 45.693 45.100 -0.132 0.000 0.775 336 G HN 0.436 nan 8.290 nan 0.000 0.547 337 Y N 0.327 120.645 120.300 0.031 0.000 2.163 337 Y HA 0.003 4.531 4.550 -0.037 0.000 0.288 337 Y C 2.663 178.559 175.900 -0.006 0.000 1.136 337 Y CA 1.302 59.405 58.100 0.004 0.000 1.147 337 Y CB -0.269 38.190 38.460 -0.001 0.000 0.987 337 Y HN 0.276 nan 8.280 nan 0.000 0.509 338 E N -0.138 120.168 120.200 0.177 0.000 2.106 338 E HA -0.221 4.107 4.350 -0.037 0.000 0.192 338 E C 2.034 178.669 176.600 0.058 0.000 0.984 338 E CA 0.940 57.404 56.400 0.106 0.000 0.806 338 E CB -0.326 29.443 29.700 0.115 0.000 0.750 338 E HN 0.429 nan 8.360 nan 0.000 0.458 339 F N 1.753 121.653 119.950 -0.084 0.000 2.069 339 F HA -0.212 4.292 4.527 -0.038 0.000 0.298 339 F C 2.437 178.051 175.800 -0.310 0.000 1.113 339 F CA 2.043 59.899 58.000 -0.240 0.000 1.214 339 F CB -0.401 38.373 39.000 -0.377 0.000 0.978 339 F HN -0.135 nan 8.300 nan 0.000 0.474 340 R N 0.204 120.417 120.500 -0.477 0.000 2.096 340 R HA -0.199 4.119 4.340 -0.037 0.000 0.240 340 R C 2.502 178.585 176.300 -0.362 0.000 1.139 340 R CA 2.254 58.043 56.100 -0.519 0.000 0.952 340 R CB -0.265 29.922 30.300 -0.188 0.000 0.854 340 R HN 0.314 nan 8.270 nan 0.000 0.436 341 R N -0.189 120.201 120.500 -0.184 0.000 2.081 341 R HA -0.117 4.201 4.340 -0.037 0.000 0.235 341 R C 2.200 178.428 176.300 -0.119 0.000 1.131 341 R CA 1.443 57.478 56.100 -0.109 0.000 0.960 341 R CB -0.182 30.097 30.300 -0.034 0.000 0.856 341 R HN 0.256 nan 8.270 nan 0.000 0.436 342 E N 0.314 120.442 120.200 -0.121 0.000 2.072 342 E HA -0.146 4.182 4.350 -0.037 0.000 0.190 342 E C 1.765 178.335 176.600 -0.051 0.000 0.982 342 E CA 0.848 57.244 56.400 -0.006 0.000 0.803 342 E CB -0.348 29.460 29.700 0.181 0.000 0.755 342 E HN 0.298 nan 8.360 nan 0.000 0.453 343 F N 1.946 121.517 119.950 -0.631 0.000 2.091 343 F HA -0.283 4.223 4.527 -0.034 0.000 0.299 343 F C 2.266 177.824 175.800 -0.403 0.000 1.103 343 F CA 1.479 59.001 58.000 -0.797 0.000 1.228 343 F CB 0.283 38.334 39.000 -1.582 0.000 0.984 343 F HN -0.007 nan 8.300 nan 0.000 0.477 344 E N 0.420 120.441 120.200 -0.299 0.000 2.106 344 E HA -0.182 4.146 4.350 -0.037 0.000 0.192 344 E C 1.973 178.479 176.600 -0.156 0.000 0.984 344 E CA 1.124 57.382 56.400 -0.236 0.000 0.806 344 E CB -0.187 29.419 29.700 -0.157 0.000 0.750 344 E HN 0.332 nan 8.360 nan 0.000 0.458 345 K N -0.251 120.088 120.400 -0.101 0.000 2.147 345 K HA -0.039 4.259 4.320 -0.037 0.000 0.205 345 K C 1.368 177.946 176.600 -0.037 0.000 1.049 345 K CA 0.773 57.033 56.287 -0.046 0.000 0.936 345 K CB -0.015 32.480 32.500 -0.008 0.000 0.722 345 K HN 0.156 nan 8.250 nan 0.000 0.446 346 L N -0.573 120.619 121.223 -0.052 0.000 2.611 346 L HA 0.139 4.456 4.340 -0.037 0.000 0.229 346 L C 0.966 177.798 176.870 -0.064 0.000 1.137 346 L CA 0.230 55.063 54.840 -0.013 0.000 0.901 346 L CB 0.323 42.432 42.059 0.085 0.000 1.098 346 L HN 0.428 nan 8.230 nan 0.000 0.456 347 G N -0.719 108.005 108.800 -0.126 0.000 2.176 347 G HA2 -0.128 3.810 3.960 -0.037 0.000 0.232 347 G HA3 -0.128 3.810 3.960 -0.037 0.000 0.232 347 G C 0.725 175.488 174.900 -0.228 0.000 0.986 347 G CA -0.125 44.904 45.100 -0.118 0.000 0.643 347 G HN 0.756 nan 8.290 nan 0.000 0.522 348 G N -0.314 108.185 108.800 -0.502 0.000 2.562 348 G HA2 0.193 4.131 3.960 -0.037 0.000 0.250 348 G HA3 0.193 4.131 3.960 -0.037 0.000 0.250 348 G C 1.355 175.754 174.900 -0.836 0.000 1.269 348 G CA 1.966 46.528 45.100 -0.897 0.000 0.919 348 G HN 1.891 nan 8.290 nan 0.000 0.574 349 A N -1.342 121.247 122.820 -0.386 0.000 1.969 349 A HA 0.122 4.420 4.320 -0.037 0.000 0.218 349 A C 1.911 179.707 177.584 0.353 0.000 1.169 349 A CA 2.399 54.564 52.037 0.213 0.000 0.635 349 A CB -0.380 18.868 19.000 0.413 0.000 0.810 349 A HN 0.644 nan 8.150 nan 0.000 0.445 350 D N -0.503 120.004 120.400 0.179 0.000 2.348 350 D HA -0.053 4.565 4.640 -0.037 0.000 0.216 350 D C 0.895 177.293 176.300 0.164 0.000 0.970 350 D CA 0.694 54.804 54.000 0.184 0.000 0.889 350 D CB -0.148 40.721 40.800 0.115 0.000 0.912 350 D HN 0.517 nan 8.370 nan 0.000 0.524 351 N N -0.360 118.427 118.700 0.143 0.000 2.377 351 N HA -0.028 4.690 4.740 -0.037 0.000 0.259 351 N C -0.901 174.766 175.510 0.261 0.000 1.332 351 N CA -0.447 52.693 53.050 0.149 0.000 0.877 351 N CB 0.612 39.139 38.487 0.067 0.000 1.299 351 N HN 0.012 nan 8.380 nan 0.000 0.501 352 W N 1.053 122.441 121.300 0.147 0.000 2.446 352 W HA 0.381 5.008 4.660 -0.054 0.000 0.316 352 W C 0.761 177.478 176.519 0.330 0.000 1.376 352 W CA -0.191 57.320 57.345 0.277 0.000 1.300 352 W CB 0.315 30.062 29.460 0.478 0.000 1.351 352 W HN 0.172 nan 8.180 nan 0.000 0.530 353 G N 5.007 114.129 108.800 0.537 0.000 2.797 353 G HA2 0.056 3.994 3.960 -0.037 0.000 0.209 353 G HA3 0.056 3.994 3.960 -0.037 0.000 0.209 353 G C -0.076 175.068 174.900 0.406 0.000 1.080 353 G CA -0.416 44.878 45.100 0.324 0.000 0.897 353 G HN 0.342 nan 8.290 nan 0.000 0.641 354 K N 0.278 120.953 120.400 0.459 0.000 2.221 354 K HA 0.735 5.033 4.320 -0.037 0.000 0.243 354 K C -0.344 176.349 176.600 0.155 0.000 0.968 354 K CA -0.840 55.601 56.287 0.257 0.000 0.846 354 K CB 2.736 35.286 32.500 0.083 0.000 1.141 354 K HN 0.095 nan 8.250 nan 0.000 0.434 355 V N 1.534 121.257 119.914 -0.319 0.000 2.732 355 V HA 0.454 4.551 4.120 -0.037 0.000 0.297 355 V C -1.282 174.697 176.094 -0.191 0.000 1.060 355 V CA -0.228 61.915 62.300 -0.261 0.000 1.038 355 V CB -0.052 31.363 31.823 -0.681 0.000 1.003 355 V HN 0.687 nan 8.190 nan 0.000 0.481 356 F N 5.907 125.911 119.950 0.091 0.000 2.520 356 F HA 0.650 5.149 4.527 -0.048 0.000 0.322 356 F C 0.116 175.899 175.800 -0.028 0.000 1.103 356 F CA -0.688 57.362 58.000 0.083 0.000 0.926 356 F CB 2.149 41.263 39.000 0.190 0.000 1.154 356 F HN 0.451 nan 8.300 nan 0.000 0.453 357 M N 4.999 124.674 119.600 0.125 0.000 2.125 357 M HA 0.467 4.924 4.480 -0.037 0.000 0.321 357 M C -1.823 174.523 176.300 0.078 0.000 0.983 357 M CA -0.699 54.625 55.300 0.040 0.000 0.934 357 M CB 1.335 33.917 32.600 -0.030 0.000 1.542 357 M HN 0.312 nan 8.290 nan 0.000 0.424 358 V N 7.037 126.973 119.914 0.037 0.000 2.328 358 V HA 0.295 4.393 4.120 -0.037 0.000 0.278 358 V C 1.005 177.118 176.094 0.032 0.000 1.021 358 V CA -0.474 61.842 62.300 0.027 0.000 0.838 358 V CB 1.036 32.817 31.823 -0.071 0.000 0.999 358 V HN 0.846 nan 8.190 nan 0.000 0.447 359 K N 1.859 122.285 120.400 0.044 0.000 2.097 359 K HA -0.029 4.269 4.320 -0.037 0.000 0.205 359 K C 0.644 177.273 176.600 0.048 0.000 1.050 359 K CA 1.111 57.423 56.287 0.041 0.000 0.938 359 K CB 0.224 32.750 32.500 0.042 0.000 0.718 359 K HN 0.709 nan 8.250 nan 0.000 0.442 360 D N -0.029 120.400 120.400 0.049 0.000 2.757 360 D HA 0.082 4.700 4.640 -0.037 0.000 0.249 360 D C 0.532 176.848 176.300 0.027 0.000 1.168 360 D CA -0.314 53.718 54.000 0.052 0.000 0.870 360 D CB 1.448 42.281 40.800 0.055 0.000 1.411 360 D HN -0.018 nan 8.370 nan 0.000 0.525 361 M N 1.381 120.999 119.600 0.029 0.000 2.619 361 M HA 0.117 4.575 4.480 -0.037 0.000 0.251 361 M C 0.306 176.545 176.300 -0.102 0.000 1.106 361 M CA 0.238 55.513 55.300 -0.041 0.000 1.086 361 M CB -0.181 32.382 32.600 -0.062 0.000 1.465 361 M HN 0.042 nan 8.290 nan 0.000 0.506 362 D N 1.749 122.114 120.400 -0.057 0.000 2.472 362 D HA 0.292 4.910 4.640 -0.037 0.000 0.248 362 D C 1.210 177.349 176.300 -0.268 0.000 1.174 362 D CA 2.158 56.116 54.000 -0.070 0.000 0.883 362 D CB 0.488 41.325 40.800 0.062 0.000 1.149 362 D HN 0.598 nan 8.370 nan 0.000 0.488 363 G N 2.911 111.419 108.800 -0.486 0.000 2.259 363 G HA2 -0.247 3.691 3.960 -0.037 0.000 0.217 363 G HA3 -0.247 3.691 3.960 -0.037 0.000 0.217 363 G C 1.159 175.743 174.900 -0.527 0.000 1.001 363 G CA 0.206 44.669 45.100 -1.063 0.000 0.627 363 G HN 0.512 nan 8.290 nan 0.000 0.501 364 L N 0.634 121.661 121.223 -0.326 0.000 2.395 364 L HA 0.164 4.482 4.340 -0.037 0.000 0.218 364 L C 1.102 177.858 176.870 -0.190 0.000 1.130 364 L CA 0.724 55.426 54.840 -0.229 0.000 0.826 364 L CB -0.371 41.546 42.059 -0.237 0.000 0.941 364 L HN 0.356 nan 8.230 nan 0.000 0.451 365 N N 0.874 119.457 118.700 -0.196 0.000 2.725 365 N HA -0.230 4.488 4.740 -0.037 0.000 0.251 365 N C -0.161 175.228 175.510 -0.201 0.000 1.031 365 N CA 0.943 53.893 53.050 -0.166 0.000 0.720 365 N CB -1.012 37.398 38.487 -0.128 0.000 0.930 365 N HN 0.383 nan 8.380 nan 0.000 0.543 366 M N 0.831 120.291 119.600 -0.233 0.000 2.036 366 M HA 0.147 4.605 4.480 -0.037 0.000 0.337 366 M C -0.423 175.710 176.300 -0.277 0.000 1.012 366 M CA -0.311 54.815 55.300 -0.289 0.000 0.962 366 M CB 0.694 33.097 32.600 -0.327 0.000 1.423 366 M HN -0.010 nan 8.290 nan 0.000 0.405 367 T N 6.573 120.977 114.554 -0.251 0.000 2.817 367 T HA 0.300 4.628 4.350 -0.037 0.000 0.295 367 T C -0.123 174.397 174.700 -0.299 0.000 0.958 367 T CA 0.194 62.153 62.100 -0.236 0.000 1.157 367 T CB 0.081 68.833 68.868 -0.193 0.000 0.898 367 T HN 0.596 nan 8.240 nan 0.000 0.536 368 M N 3.568 122.974 119.600 -0.323 0.000 2.531 368 M HA 0.417 4.875 4.480 -0.037 0.000 0.286 368 M C -2.608 173.459 176.300 -0.389 0.000 1.232 368 M CA -2.737 52.315 55.300 -0.413 0.000 0.877 368 M CB 1.785 34.128 32.600 -0.428 0.000 1.726 368 M HN 0.214 nan 8.290 nan 0.000 0.463 369 P HA 0.233 nan 4.420 nan 0.000 0.271 369 P C -0.894 176.277 177.300 -0.216 0.000 1.216 369 P CA -0.183 62.608 63.100 -0.515 0.000 0.776 369 P CB 0.319 31.312 31.700 -1.177 0.000 0.881 370 K N 3.731 124.074 120.400 -0.094 0.000 2.382 370 K HA 0.206 4.504 4.320 -0.037 0.000 0.275 370 K C -2.071 174.581 176.600 0.087 0.000 1.009 370 K CA -1.334 54.955 56.287 0.003 0.000 0.970 370 K CB -0.694 31.815 32.500 0.016 0.000 0.934 370 K HN 0.371 nan 8.250 nan 0.000 0.479 371 P HA -0.139 nan 4.420 nan 0.000 0.269 371 P C 0.802 178.180 177.300 0.129 0.000 1.205 371 P CA 0.925 64.100 63.100 0.126 0.000 0.780 371 P CB 0.423 32.179 31.700 0.093 0.000 0.858 372 G N 0.576 109.457 108.800 0.134 0.000 2.284 372 G HA2 -0.268 3.670 3.960 -0.037 0.000 0.230 372 G HA3 -0.268 3.670 3.960 -0.037 0.000 0.230 372 G C 0.102 175.081 174.900 0.133 0.000 1.021 372 G CA -0.294 44.872 45.100 0.110 0.000 0.619 372 G HN 0.553 nan 8.290 nan 0.000 0.510 373 F N 3.815 123.790 119.950 0.042 0.000 2.538 373 F HA 0.482 4.987 4.527 -0.038 0.000 0.371 373 F C 0.612 176.454 175.800 0.069 0.000 1.087 373 F CA 0.614 58.643 58.000 0.048 0.000 1.250 373 F CB 0.639 39.666 39.000 0.045 0.000 1.110 373 F HN 0.481 nan 8.300 nan 0.000 0.570 374 D N 4.040 124.250 120.400 -0.315 0.000 2.812 374 D HA 0.081 4.699 4.640 -0.037 0.000 0.318 374 D C 0.424 176.575 176.300 -0.249 0.000 1.234 374 D CA -0.637 53.292 54.000 -0.119 0.000 0.989 374 D CB 0.137 40.923 40.800 -0.023 0.000 1.442 374 D HN 0.417 nan 8.370 nan 0.000 0.537 375 L N 0.325 121.475 121.223 -0.122 0.000 2.129 375 L HA -0.123 4.195 4.340 -0.037 0.000 0.212 375 L C 1.841 178.632 176.870 -0.132 0.000 1.087 375 L CA 1.998 56.756 54.840 -0.136 0.000 0.757 375 L CB -0.855 41.099 42.059 -0.175 0.000 0.896 375 L HN 0.386 nan 8.230 nan 0.000 0.434 376 E N -0.177 119.945 120.200 -0.131 0.000 2.077 376 E HA -0.225 4.102 4.350 -0.037 0.000 0.193 376 E C 1.827 178.314 176.600 -0.189 0.000 0.989 376 E CA 1.740 58.072 56.400 -0.114 0.000 0.800 376 E CB -0.426 29.225 29.700 -0.082 0.000 0.746 376 E HN 0.645 nan 8.360 nan 0.000 0.452 377 D N 0.504 120.683 120.400 -0.367 0.000 2.178 377 D HA -0.093 4.525 4.640 -0.037 0.000 0.202 377 D C 2.074 178.180 176.300 -0.322 0.000 0.974 377 D CA 0.589 54.317 54.000 -0.454 0.000 0.841 377 D CB -0.003 40.212 40.800 -0.975 0.000 0.953 377 D HN -0.040 nan 8.370 nan 0.000 0.478 378 V N 0.528 120.266 119.914 -0.294 0.000 2.261 378 V HA -0.192 3.906 4.120 -0.037 0.000 0.246 378 V C 2.383 178.415 176.094 -0.104 0.000 1.047 378 V CA 1.377 63.614 62.300 -0.105 0.000 1.015 378 V CB -0.510 31.282 31.823 -0.051 0.000 0.642 378 V HN 0.186 nan 8.190 nan 0.000 0.446 379 V N -0.439 119.421 119.914 -0.089 0.000 2.626 379 V HA -0.224 3.874 4.120 -0.037 0.000 0.252 379 V C 2.385 178.449 176.094 -0.050 0.000 1.067 379 V CA 2.066 64.332 62.300 -0.057 0.000 1.081 379 V CB -0.428 31.388 31.823 -0.012 0.000 0.686 379 V HN 0.563 nan 8.190 nan 0.000 0.468 380 K N -0.182 120.179 120.400 -0.064 0.000 2.062 380 K HA 0.036 4.334 4.320 -0.037 0.000 0.205 380 K C 1.946 178.521 176.600 -0.041 0.000 1.051 380 K CA 1.831 58.090 56.287 -0.047 0.000 0.941 380 K CB -0.191 32.276 32.500 -0.056 0.000 0.719 380 K HN 0.497 nan 8.250 nan 0.000 0.440 381 I N 0.508 121.046 120.570 -0.054 0.000 2.333 381 I HA -0.195 3.952 4.170 -0.037 0.000 0.246 381 I C 2.118 178.190 176.117 -0.075 0.000 1.106 381 I CA 0.811 62.084 61.300 -0.044 0.000 1.411 381 I CB -0.111 37.875 38.000 -0.024 0.000 1.082 381 I HN 0.138 nan 8.210 nan 0.000 0.420 382 M N 0.452 119.972 119.600 -0.134 0.000 2.388 382 M HA 0.218 4.676 4.480 -0.037 0.000 0.265 382 M C 1.007 177.250 176.300 -0.095 0.000 1.088 382 M CA 0.700 55.854 55.300 -0.243 0.000 1.134 382 M CB -1.024 31.275 32.600 -0.501 0.000 1.384 382 M HN 0.314 nan 8.290 nan 0.000 0.447 383 G N -0.030 108.752 108.800 -0.030 0.000 3.067 383 G HA2 -0.119 3.819 3.960 -0.037 0.000 0.686 383 G HA3 -0.119 3.819 3.960 -0.037 0.000 0.686 383 G C 0.380 175.320 174.900 0.067 0.000 1.119 383 G CA -0.138 44.984 45.100 0.037 0.000 0.790 383 G HN 0.148 nan 8.290 nan 0.000 0.605 384 S N 0.515 116.246 115.700 0.052 0.000 2.392 384 S HA -0.141 4.306 4.470 -0.037 0.000 0.232 384 S C 1.734 176.380 174.600 0.076 0.000 1.041 384 S CA 2.185 60.420 58.200 0.058 0.000 1.026 384 S CB -0.115 63.114 63.200 0.049 0.000 0.845 384 S HN 0.688 nan 8.310 nan 0.000 0.465 385 D N -0.828 119.620 120.400 0.080 0.000 2.339 385 D HA 0.137 4.755 4.640 -0.037 0.000 0.217 385 D C 0.045 176.384 176.300 0.065 0.000 1.050 385 D CA -0.105 53.934 54.000 0.065 0.000 0.856 385 D CB -0.150 40.678 40.800 0.046 0.000 0.922 385 D HN 0.421 nan 8.370 nan 0.000 0.518 386 Y N 2.275 122.560 120.300 -0.026 0.000 2.805 386 Y HA -0.064 4.463 4.550 -0.037 0.000 0.331 386 Y C 0.412 176.269 175.900 -0.071 0.000 1.241 386 Y CA 0.354 58.425 58.100 -0.048 0.000 1.546 386 Y CB 0.230 38.652 38.460 -0.063 0.000 1.248 386 Y HN -0.138 nan 8.280 nan 0.000 0.559 387 E N 4.823 124.805 120.200 -0.363 0.000 2.174 387 E HA 0.405 4.732 4.350 -0.037 0.000 0.282 387 E C -1.327 175.125 176.600 -0.248 0.000 0.992 387 E CA -0.754 55.513 56.400 -0.223 0.000 0.803 387 E CB 1.947 31.535 29.700 -0.187 0.000 1.090 387 E HN 0.437 nan 8.360 nan 0.000 0.396 388 V N 3.320 123.141 119.914 -0.154 0.000 2.604 388 V HA 0.211 4.308 4.120 -0.037 0.000 0.305 388 V C -1.027 174.992 176.094 -0.125 0.000 1.043 388 V CA -0.835 61.350 62.300 -0.191 0.000 0.888 388 V CB 1.983 33.516 31.823 -0.485 0.000 0.995 388 V HN 0.584 nan 8.190 nan 0.000 0.429 389 D N 4.001 124.355 120.400 -0.077 0.000 2.401 389 D HA 0.378 4.996 4.640 -0.037 0.000 0.254 389 D C -0.062 176.263 176.300 0.042 0.000 1.192 389 D CA 0.699 54.692 54.000 -0.012 0.000 0.885 389 D CB 1.055 41.839 40.800 -0.027 0.000 1.147 389 D HN 0.730 nan 8.370 nan 0.000 0.478 390 T N 2.563 117.181 114.554 0.107 0.000 2.863 390 T HA 0.485 4.813 4.350 -0.037 0.000 0.285 390 T C 0.548 175.380 174.700 0.220 0.000 1.009 390 T CA -0.659 61.560 62.100 0.198 0.000 0.989 390 T CB 1.131 70.135 68.868 0.227 0.000 1.004 390 T HN 0.142 nan 8.240 nan 0.000 0.455 391 I N 2.567 123.266 120.570 0.214 0.000 2.371 391 I HA 0.160 4.307 4.170 -0.037 0.000 0.290 391 I C 0.303 176.572 176.117 0.254 0.000 1.028 391 I CA -0.422 60.971 61.300 0.156 0.000 1.345 391 I CB 0.697 38.726 38.000 0.048 0.000 1.407 391 I HN 0.565 nan 8.210 nan 0.000 0.501 392 D N 7.182 127.743 120.400 0.268 0.000 2.453 392 D HA 0.087 4.705 4.640 -0.037 0.000 0.223 392 D C 1.064 177.388 176.300 0.039 0.000 1.183 392 D CA -0.201 53.920 54.000 0.201 0.000 0.933 392 D CB 1.073 42.217 40.800 0.572 0.000 1.038 392 D HN 0.286 nan 8.370 nan 0.000 0.513 393 V N 4.350 124.190 119.914 -0.123 0.000 2.250 393 V HA -0.336 3.762 4.120 -0.037 0.000 0.250 393 V C 1.709 177.883 176.094 0.133 0.000 1.060 393 V CA 1.628 63.895 62.300 -0.055 0.000 1.030 393 V CB -0.876 30.847 31.823 -0.166 0.000 0.643 393 V HN 0.575 nan 8.190 nan 0.000 0.445 394 Y N -0.059 120.299 120.300 0.098 0.000 2.352 394 Y HA -0.070 4.457 4.550 -0.038 0.000 0.292 394 Y C 2.310 178.420 175.900 0.351 0.000 1.136 394 Y CA 1.146 59.357 58.100 0.185 0.000 1.227 394 Y CB -0.972 37.525 38.460 0.062 0.000 0.991 394 Y HN 0.352 nan 8.280 nan 0.000 0.545 395 N N -0.021 118.965 118.700 0.477 0.000 2.422 395 N HA -0.074 4.644 4.740 -0.037 0.000 0.181 395 N C -0.079 175.445 175.510 0.025 0.000 1.080 395 N CA 0.261 53.547 53.050 0.393 0.000 0.893 395 N CB 0.015 38.761 38.487 0.431 0.000 0.973 395 N HN -0.014 nan 8.380 nan 0.000 0.456 396 Q N -0.184 119.603 119.800 -0.022 0.000 2.423 396 Q HA -0.168 4.149 4.340 -0.037 0.000 0.332 396 Q C -0.983 174.842 176.000 -0.292 0.000 1.355 396 Q CA 0.723 56.384 55.803 -0.236 0.000 0.947 396 Q CB -2.125 26.289 28.738 -0.540 0.000 1.189 396 Q HN 0.299 nan 8.270 nan 0.000 0.418 397 S N -0.997 114.588 115.700 -0.190 0.000 2.618 397 S HA 0.633 5.081 4.470 -0.037 0.000 0.277 397 S C -0.271 174.120 174.600 -0.348 0.000 1.138 397 S CA -0.673 57.326 58.200 -0.336 0.000 0.844 397 S CB 2.256 65.188 63.200 -0.446 0.000 1.127 397 S HN 0.151 nan 8.310 nan 0.000 0.474 398 T N 2.263 116.551 114.554 -0.443 0.000 2.771 398 T HA 0.675 5.003 4.350 -0.037 0.000 0.281 398 T C -1.493 172.926 174.700 -0.468 0.000 0.982 398 T CA -0.122 61.823 62.100 -0.257 0.000 0.978 398 T CB 0.198 69.079 68.868 0.023 0.000 0.930 398 T HN 0.424 nan 8.240 nan 0.000 0.447 399 Y N 0.115 120.495 120.300 0.134 0.000 2.605 399 Y HA 0.508 5.036 4.550 -0.037 0.000 0.343 399 Y C 0.573 176.517 175.900 0.073 0.000 1.036 399 Y CA -1.239 56.923 58.100 0.104 0.000 1.065 399 Y CB 1.491 40.062 38.460 0.185 0.000 1.288 399 Y HN 0.480 nan 8.280 nan 0.000 0.481 400 S N 2.686 118.500 115.700 0.190 0.000 2.565 400 S HA 0.556 5.004 4.470 -0.037 0.000 0.276 400 S C -0.585 174.106 174.600 0.152 0.000 1.326 400 S CA -0.449 57.806 58.200 0.091 0.000 1.045 400 S CB 0.338 63.548 63.200 0.017 0.000 0.918 400 S HN 0.606 nan 8.310 nan 0.000 0.505 401 M N 2.434 122.080 119.600 0.076 0.000 2.322 401 M HA 0.341 4.799 4.480 -0.037 0.000 0.285 401 M C -1.532 174.787 176.300 0.031 0.000 1.119 401 M CA -0.588 54.761 55.300 0.081 0.000 0.953 401 M CB 1.441 33.959 32.600 -0.136 0.000 1.701 401 M HN 0.458 nan 8.290 nan 0.000 0.479 402 K N 2.510 122.956 120.400 0.077 0.000 2.436 402 K HA 0.049 4.347 4.320 -0.037 0.000 0.275 402 K C 0.720 177.358 176.600 0.064 0.000 0.999 402 K CA -0.403 55.920 56.287 0.060 0.000 0.980 402 K CB 0.740 33.291 32.500 0.085 0.000 0.919 402 K HN 0.544 nan 8.250 nan 0.000 0.484 403 L N 2.809 124.064 121.223 0.053 0.000 2.079 403 L HA -0.219 4.098 4.340 -0.037 0.000 0.210 403 L C 1.736 178.677 176.870 0.119 0.000 1.081 403 L CA 1.891 56.762 54.840 0.051 0.000 0.752 403 L CB -0.693 41.380 42.059 0.023 0.000 0.896 403 L HN 0.751 nan 8.230 nan 0.000 0.433 404 D N -2.099 118.360 120.400 0.097 0.000 2.117 404 D HA -0.170 4.448 4.640 -0.037 0.000 0.198 404 D C 1.945 178.311 176.300 0.109 0.000 0.982 404 D CA 1.514 55.572 54.000 0.096 0.000 0.828 404 D CB 0.210 41.056 40.800 0.077 0.000 0.967 404 D HN 0.273 nan 8.370 nan 0.000 0.464 405 T N -0.546 114.075 114.554 0.112 0.000 2.746 405 T HA -0.144 4.184 4.350 -0.037 0.000 0.267 405 T C 1.586 176.315 174.700 0.049 0.000 1.039 405 T CA 0.914 63.071 62.100 0.096 0.000 1.142 405 T CB -0.519 68.428 68.868 0.132 0.000 0.866 405 T HN 0.223 nan 8.240 nan 0.000 0.444 406 F N 1.931 121.846 119.950 -0.059 0.000 2.102 406 F HA -0.021 4.482 4.527 -0.039 0.000 0.298 406 F C 2.617 178.453 175.800 0.059 0.000 1.105 406 F CA 1.253 59.229 58.000 -0.039 0.000 1.239 406 F CB -0.129 38.895 39.000 0.041 0.000 0.991 406 F HN -0.114 nan 8.300 nan 0.000 0.474 407 R N 0.926 121.587 120.500 0.269 0.000 2.091 407 R HA -0.231 4.087 4.340 -0.037 0.000 0.238 407 R C 2.448 178.818 176.300 0.116 0.000 1.136 407 R CA 1.933 58.151 56.100 0.197 0.000 0.959 407 R CB -0.440 29.952 30.300 0.154 0.000 0.856 407 R HN 0.341 nan 8.270 nan 0.000 0.437 408 K N 0.619 121.062 120.400 0.072 0.000 2.032 408 K HA -0.155 4.142 4.320 -0.037 0.000 0.209 408 K C 2.095 178.703 176.600 0.013 0.000 1.048 408 K CA 1.614 57.930 56.287 0.048 0.000 0.927 408 K CB -0.171 32.361 32.500 0.054 0.000 0.712 408 K HN 0.231 nan 8.250 nan 0.000 0.441 409 L N -0.046 121.149 121.223 -0.047 0.000 2.141 409 L HA -0.099 4.219 4.340 -0.037 0.000 0.209 409 L C 2.375 179.183 176.870 -0.103 0.000 1.094 409 L CA 0.699 55.487 54.840 -0.086 0.000 0.763 409 L CB -0.348 41.616 42.059 -0.159 0.000 0.908 409 L HN 0.179 nan 8.230 nan 0.000 0.437 410 F N 0.607 120.373 119.950 -0.307 0.000 2.206 410 F HA -0.093 4.410 4.527 -0.041 0.000 0.298 410 F C 2.686 178.418 175.800 -0.114 0.000 1.090 410 F CA 1.210 59.051 58.000 -0.265 0.000 1.323 410 F CB -0.055 38.786 39.000 -0.265 0.000 1.028 410 F HN -0.138 nan 8.300 nan 0.000 0.492 411 R N -0.347 120.189 120.500 0.061 0.000 2.075 411 R HA -0.128 4.190 4.340 -0.037 0.000 0.232 411 R C 0.432 176.700 176.300 -0.054 0.000 1.126 411 R CA 1.069 57.177 56.100 0.014 0.000 0.963 411 R CB -0.816 29.518 30.300 0.056 0.000 0.858 411 R HN 0.113 nan 8.270 nan 0.000 0.435 412 D N 1.140 121.511 120.400 -0.048 0.000 2.429 412 D HA -0.045 4.573 4.640 -0.037 0.000 0.253 412 D C 0.493 176.735 176.300 -0.097 0.000 1.294 412 D CA 0.537 54.505 54.000 -0.054 0.000 1.063 412 D CB 0.713 41.495 40.800 -0.030 0.000 1.096 412 D HN -0.037 nan 8.370 nan 0.000 0.516 413 T N 2.224 116.713 114.554 -0.109 0.000 2.951 413 T HA -0.103 4.225 4.350 -0.037 0.000 0.268 413 T C 1.634 176.274 174.700 -0.101 0.000 1.073 413 T CA 0.987 63.000 62.100 -0.144 0.000 1.134 413 T CB 0.221 69.010 68.868 -0.133 0.000 0.884 413 T HN 0.340 nan 8.240 nan 0.000 0.479 414 K N 0.404 120.763 120.400 -0.068 0.000 2.308 414 K HA 0.114 4.412 4.320 -0.037 0.000 0.197 414 K C 0.491 177.068 176.600 -0.038 0.000 1.049 414 K CA 0.181 56.439 56.287 -0.048 0.000 0.991 414 K CB 0.265 32.744 32.500 -0.035 0.000 0.836 414 K HN 0.054 nan 8.250 nan 0.000 0.500 415 N N 1.206 119.885 118.700 -0.036 0.000 2.546 415 N HA 0.162 4.880 4.740 -0.037 0.000 0.238 415 N C -1.604 173.891 175.510 -0.025 0.000 0.984 415 N CA -0.416 52.620 53.050 -0.023 0.000 0.935 415 N CB 0.749 39.228 38.487 -0.013 0.000 1.122 415 N HN 0.041 nan 8.380 nan 0.000 0.510 416 R N 4.091 124.576 120.500 -0.025 0.000 2.629 416 R HA 0.254 4.571 4.340 -0.037 0.000 0.275 416 R C -1.751 174.536 176.300 -0.021 0.000 1.719 416 R CA -1.199 54.883 56.100 -0.029 0.000 1.472 416 R CB 1.207 31.471 30.300 -0.061 0.000 1.237 416 R HN 0.464 nan 8.270 nan 0.000 0.589 417 P HA -0.142 nan 4.420 nan 0.000 0.215 417 P C -0.222 177.036 177.300 -0.071 0.000 1.153 417 P CA 1.005 64.081 63.100 -0.041 0.000 0.853 417 P CB 0.371 32.049 31.700 -0.037 0.000 0.788 418 L N -1.530 119.622 121.223 -0.119 0.000 2.370 418 L HA 0.380 4.698 4.340 -0.037 0.000 0.266 418 L C -0.454 176.104 176.870 -0.521 0.000 1.002 418 L CA -0.968 53.676 54.840 -0.326 0.000 0.818 418 L CB 1.506 43.378 42.059 -0.312 0.000 1.325 418 L HN -0.201 nan 8.230 nan 0.000 0.418 419 L N 2.720 123.423 121.223 -0.867 0.000 2.325 419 L HA 0.485 4.803 4.340 -0.037 0.000 0.279 419 L C -1.241 175.178 176.870 -0.751 0.000 1.054 419 L CA -0.654 53.794 54.840 -0.653 0.000 0.804 419 L CB 1.161 42.860 42.059 -0.599 0.000 1.200 419 L HN 0.439 nan 8.230 nan 0.000 0.436 420 Y N 1.254 121.504 120.300 -0.084 0.000 2.499 420 Y HA 0.440 4.967 4.550 -0.038 0.000 0.347 420 Y C -0.129 175.901 175.900 0.217 0.000 0.987 420 Y CA -0.953 57.188 58.100 0.069 0.000 1.044 420 Y CB 1.975 40.486 38.460 0.084 0.000 1.245 420 Y HN 0.472 nan 8.280 nan 0.000 0.461 421 N N 2.431 121.358 118.700 0.379 0.000 2.572 421 N HA 0.255 4.972 4.740 -0.037 0.000 0.287 421 N C -1.843 173.742 175.510 0.125 0.000 1.136 421 N CA -0.690 52.477 53.050 0.195 0.000 0.900 421 N CB 0.559 39.093 38.487 0.077 0.000 1.484 421 N HN 0.432 nan 8.380 nan 0.000 0.526 422 F N 2.334 122.261 119.950 -0.038 0.000 2.399 422 F HA 0.585 5.092 4.527 -0.034 0.000 0.334 422 F C -0.046 175.667 175.800 -0.145 0.000 1.097 422 F CA -0.902 57.013 58.000 -0.142 0.000 1.076 422 F CB 0.879 39.707 39.000 -0.287 0.000 1.162 422 F HN 0.336 nan 8.300 nan 0.000 0.495 423 L N 1.573 122.883 121.223 0.145 0.000 2.858 423 L HA 0.277 4.594 4.340 -0.037 0.000 0.251 423 L C 0.492 177.299 176.870 -0.105 0.000 1.149 423 L CA 0.149 54.979 54.840 -0.016 0.000 0.955 423 L CB 0.252 42.233 42.059 -0.130 0.000 1.289 423 L HN 0.749 nan 8.230 nan 0.000 0.542 424 S N 1.056 116.792 115.700 0.061 0.000 2.809 424 S HA 0.248 4.695 4.470 -0.037 0.000 0.248 424 S C -0.155 174.634 174.600 0.316 0.000 1.071 424 S CA -0.332 57.877 58.200 0.016 0.000 1.059 424 S CB 0.479 63.677 63.200 -0.003 0.000 0.923 424 S HN 0.110 nan 8.310 nan 0.000 0.516 425 L N 3.203 124.640 121.223 0.356 0.000 2.302 425 L HA 0.472 4.790 4.340 -0.037 0.000 0.285 425 L C -0.116 177.002 176.870 0.413 0.000 1.090 425 L CA 0.156 55.142 54.840 0.244 0.000 0.866 425 L CB -0.089 41.932 42.059 -0.062 0.000 1.244 425 L HN 0.015 nan 8.230 nan 0.000 0.435 426 E N 4.379 124.715 120.200 0.227 0.000 2.200 426 E HA 0.168 4.495 4.350 -0.037 0.000 0.283 426 E C -0.512 176.052 176.600 -0.060 0.000 1.015 426 E CA -0.232 56.035 56.400 -0.222 0.000 0.819 426 E CB 0.816 30.197 29.700 -0.531 0.000 1.081 426 E HN 0.603 nan 8.360 nan 0.000 0.397 427 F N 1.272 121.152 119.950 -0.117 0.000 2.775 427 F HA 0.218 4.721 4.527 -0.040 0.000 0.313 427 F C 1.324 177.082 175.800 -0.071 0.000 1.121 427 F CA -0.330 57.623 58.000 -0.079 0.000 1.206 427 F CB -0.277 38.691 39.000 -0.052 0.000 1.052 427 F HN 0.237 nan 8.300 nan 0.000 0.524 428 S N -0.199 115.274 115.700 -0.378 0.000 2.500 428 S HA -0.210 4.237 4.470 -0.037 0.000 0.239 428 S C 1.170 175.717 174.600 -0.088 0.000 0.989 428 S CA 1.230 59.277 58.200 -0.256 0.000 0.951 428 S CB -0.695 62.319 63.200 -0.311 0.000 0.759 428 S HN 0.649 nan 8.310 nan 0.000 0.523 429 D N 0.205 120.581 120.400 -0.042 0.000 2.369 429 D HA 0.098 4.716 4.640 -0.037 0.000 0.211 429 D C 0.054 176.377 176.300 0.039 0.000 1.077 429 D CA -0.359 53.638 54.000 -0.004 0.000 0.842 429 D CB -0.881 39.913 40.800 -0.009 0.000 0.947 429 D HN 0.458 nan 8.370 nan 0.000 0.509 430 N N 0.806 119.551 118.700 0.075 0.000 2.408 430 N HA 0.061 4.779 4.740 -0.037 0.000 0.257 430 N C 0.787 176.336 175.510 0.065 0.000 1.064 430 N CA -0.317 52.776 53.050 0.071 0.000 0.952 430 N CB 0.604 39.132 38.487 0.068 0.000 1.093 430 N HN -0.199 nan 8.380 nan 0.000 0.490 431 N N 2.153 120.874 118.700 0.036 0.000 2.289 431 N HA -0.183 4.535 4.740 -0.037 0.000 0.184 431 N C 1.082 176.604 175.510 0.020 0.000 1.016 431 N CA 0.821 53.885 53.050 0.024 0.000 0.872 431 N CB 0.055 38.549 38.487 0.012 0.000 0.973 431 N HN 0.749 nan 8.380 nan 0.000 0.433 432 E N -0.112 120.099 120.200 0.018 0.000 2.021 432 E HA -0.018 4.309 4.350 -0.037 0.000 0.189 432 E C 1.776 178.377 176.600 0.003 0.000 0.980 432 E CA 0.481 56.885 56.400 0.006 0.000 0.803 432 E CB 0.058 29.759 29.700 0.001 0.000 0.766 432 E HN -0.005 nan 8.360 nan 0.000 0.449 433 M N 1.736 121.339 119.600 0.005 0.000 2.144 433 M HA -0.191 4.267 4.480 -0.037 0.000 0.260 433 M C 2.195 178.563 176.300 0.114 0.000 1.067 433 M CA 1.779 57.049 55.300 -0.051 0.000 1.095 433 M CB -0.848 31.657 32.600 -0.157 0.000 1.365 433 M HN 0.173 nan 8.290 nan 0.000 0.406 434 K N -0.782 119.759 120.400 0.234 0.000 2.442 434 K HA -0.129 4.169 4.320 -0.037 0.000 0.198 434 K C 1.030 177.683 176.600 0.089 0.000 1.044 434 K CA 1.049 57.475 56.287 0.232 0.000 0.948 434 K CB -0.101 32.464 32.500 0.108 0.000 0.762 434 K HN 0.266 nan 8.250 nan 0.000 0.472 435 E N 0.636 120.849 120.200 0.022 0.000 2.415 435 E HA 0.108 4.436 4.350 -0.037 0.000 0.197 435 E C 1.798 178.341 176.600 -0.095 0.000 1.007 435 E CA 0.272 56.651 56.400 -0.036 0.000 0.890 435 E CB 0.134 29.811 29.700 -0.038 0.000 0.891 435 E HN 0.388 nan 8.360 nan 0.000 0.496 436 I N 0.667 121.156 120.570 -0.135 0.000 2.716 436 I HA -0.017 4.131 4.170 -0.037 0.000 0.259 436 I C 0.734 176.608 176.117 -0.405 0.000 1.172 436 I CA 0.414 61.547 61.300 -0.279 0.000 1.478 436 I CB 0.379 38.172 38.000 -0.345 0.000 1.104 436 I HN -0.141 nan 8.210 nan 0.000 0.439 437 A N 1.157 123.792 122.820 -0.307 0.000 2.446 437 A HA 0.642 4.939 4.320 -0.037 0.000 0.282 437 A C -0.654 176.916 177.584 -0.023 0.000 1.102 437 A CA -0.604 51.231 52.037 -0.335 0.000 0.737 437 A CB 0.792 19.300 19.000 -0.819 0.000 1.212 437 A HN 0.003 nan 8.150 nan 0.000 0.434 438 K N 2.052 122.383 120.400 -0.116 0.000 2.395 438 K HA 0.691 4.989 4.320 -0.037 0.000 0.245 438 K C -2.997 173.420 176.600 -0.305 0.000 1.017 438 K CA -2.157 54.053 56.287 -0.128 0.000 0.852 438 K CB 2.004 34.410 32.500 -0.157 0.000 1.311 438 K HN 0.349 nan 8.250 nan 0.000 0.452 439 P HA 0.151 nan 4.420 nan 0.000 0.272 439 P C -2.566 174.311 177.300 -0.705 0.000 1.223 439 P CA -1.311 61.199 63.100 -0.982 0.000 0.784 439 P CB -0.195 31.061 31.700 -0.740 0.000 0.923 440 P HA -0.019 nan 4.420 nan 0.000 0.267 440 P C 1.138 178.166 177.300 -0.453 0.000 1.195 440 P CA 0.180 62.984 63.100 -0.494 0.000 0.773 440 P CB 0.408 31.841 31.700 -0.446 0.000 0.837 441 R N 2.263 122.608 120.500 -0.257 0.000 2.091 441 R HA -0.184 4.134 4.340 -0.037 0.000 0.238 441 R C 2.123 178.314 176.300 -0.181 0.000 1.136 441 R CA 1.880 57.867 56.100 -0.188 0.000 0.959 441 R CB -0.783 29.459 30.300 -0.096 0.000 0.856 441 R HN 0.582 nan 8.270 nan 0.000 0.437 442 F N -0.405 119.423 119.950 -0.204 0.000 2.250 442 F HA -0.111 4.390 4.527 -0.043 0.000 0.301 442 F C 1.627 177.300 175.800 -0.212 0.000 1.077 442 F CA 0.803 58.705 58.000 -0.162 0.000 1.348 442 F CB -0.627 38.286 39.000 -0.145 0.000 1.040 442 F HN -0.224 nan 8.300 nan 0.000 0.509 443 V N 0.998 120.174 119.914 -1.230 0.000 2.323 443 V HA -0.232 3.866 4.120 -0.037 0.000 0.244 443 V C 2.478 178.177 176.094 -0.659 0.000 1.041 443 V CA 2.076 63.636 62.300 -1.233 0.000 1.025 443 V CB -0.908 30.026 31.823 -1.483 0.000 0.656 443 V HN 0.403 nan 8.190 nan 0.000 0.451 444 Q N -0.125 119.394 119.800 -0.468 0.000 2.181 444 Q HA -0.256 4.061 4.340 -0.037 0.000 0.205 444 Q C 2.140 178.060 176.000 -0.133 0.000 0.980 444 Q CA 1.756 57.409 55.803 -0.250 0.000 0.862 444 Q CB -0.173 28.448 28.738 -0.195 0.000 0.905 444 Q HN 0.692 nan 8.270 nan 0.000 0.429 445 E N 0.307 120.434 120.200 -0.121 0.000 2.285 445 E HA -0.093 4.234 4.350 -0.037 0.000 0.194 445 E C 1.788 178.416 176.600 0.046 0.000 0.997 445 E CA 0.845 57.236 56.400 -0.015 0.000 0.845 445 E CB 0.120 29.831 29.700 0.017 0.000 0.782 445 E HN 0.547 nan 8.360 nan 0.000 0.491 446 I N -3.030 117.557 120.570 0.028 0.000 4.181 446 I HA 0.201 4.348 4.170 -0.037 0.000 0.331 446 I C 0.921 177.171 176.117 0.221 0.000 1.312 446 I CA -0.403 60.992 61.300 0.158 0.000 1.146 446 I CB 0.671 38.805 38.000 0.223 0.000 1.074 446 I HN -0.213 nan 8.210 nan 0.000 0.402 447 S N 1.677 117.450 115.700 0.122 0.000 2.546 447 S HA 0.136 4.584 4.470 -0.037 0.000 0.290 447 S C 1.080 175.830 174.600 0.250 0.000 1.262 447 S CA -0.124 58.207 58.200 0.218 0.000 1.083 447 S CB 0.407 63.663 63.200 0.093 0.000 0.859 447 S HN 0.412 nan 8.310 nan 0.000 0.495 448 M N 4.801 124.554 119.600 0.256 0.000 2.175 448 M HA -0.075 4.383 4.480 -0.037 0.000 0.264 448 M C 1.990 178.487 176.300 0.328 0.000 1.063 448 M CA 1.237 56.670 55.300 0.221 0.000 1.119 448 M CB -0.348 32.175 32.600 -0.129 0.000 1.377 448 M HN 0.618 nan 8.290 nan 0.000 0.415 449 V N 0.747 120.853 119.914 0.321 0.000 2.343 449 V HA -0.254 3.844 4.120 -0.037 0.000 0.247 449 V C 2.044 178.373 176.094 0.392 0.000 1.051 449 V CA 2.036 64.579 62.300 0.404 0.000 1.036 449 V CB -0.896 31.095 31.823 0.279 0.000 0.654 449 V HN 0.511 nan 8.190 nan 0.000 0.451 450 N N 0.424 119.278 118.700 0.257 0.000 2.223 450 N HA -0.200 4.518 4.740 -0.037 0.000 0.185 450 N C 1.844 177.467 175.510 0.189 0.000 1.016 450 N CA 1.233 54.398 53.050 0.191 0.000 0.863 450 N CB -0.250 38.297 38.487 0.099 0.000 0.983 450 N HN 0.296 nan 8.380 nan 0.000 0.429 451 R N 0.119 120.743 120.500 0.206 0.000 2.115 451 R HA 0.135 4.453 4.340 -0.037 0.000 0.230 451 R C 1.744 178.089 176.300 0.076 0.000 1.111 451 R CA 1.170 57.358 56.100 0.147 0.000 0.976 451 R CB -0.405 30.024 30.300 0.215 0.000 0.870 451 R HN 0.342 nan 8.270 nan 0.000 0.445 452 L N -1.891 119.410 121.223 0.130 0.000 2.298 452 L HA 0.172 4.489 4.340 -0.037 0.000 0.209 452 L C 0.609 177.341 176.870 -0.230 0.000 1.084 452 L CA 0.124 54.900 54.840 -0.107 0.000 0.816 452 L CB 0.035 41.991 42.059 -0.171 0.000 0.967 452 L HN 0.180 nan 8.230 nan 0.000 0.460 453 W N 1.583 122.901 121.300 0.032 0.000 1.853 453 W HA 0.313 4.951 4.660 -0.037 0.000 0.290 453 W C -2.284 174.267 176.519 0.054 0.000 0.821 453 W CA -1.854 55.512 57.345 0.034 0.000 2.222 453 W CB -0.102 29.371 29.460 0.022 0.000 2.392 453 W HN -0.070 nan 8.180 nan 0.000 0.420 454 P HA -0.065 nan 4.420 nan 0.000 0.267 454 P C 0.241 177.646 177.300 0.175 0.000 1.200 454 P CA 0.438 63.630 63.100 0.154 0.000 0.772 454 P CB 1.045 32.807 31.700 0.103 0.000 0.855 455 D N 1.770 122.243 120.400 0.121 0.000 3.134 455 D HA 0.110 4.728 4.640 -0.037 0.000 0.248 455 D C -0.019 176.330 176.300 0.082 0.000 1.273 455 D CA -0.210 53.849 54.000 0.099 0.000 0.904 455 D CB -0.689 40.141 40.800 0.051 0.000 1.089 455 D HN 0.058 nan 8.370 nan 0.000 0.478 456 V N -1.313 118.679 119.914 0.130 0.000 3.262 456 V HA 0.836 4.934 4.120 -0.037 0.000 0.313 456 V C 0.456 176.614 176.094 0.108 0.000 1.070 456 V CA -0.663 61.707 62.300 0.117 0.000 1.049 456 V CB 1.436 33.343 31.823 0.140 0.000 1.157 456 V HN 0.262 nan 8.190 nan 0.000 0.454 457 S N -0.543 115.207 115.700 0.082 0.000 2.732 457 S HA 0.918 5.366 4.470 -0.037 0.000 0.293 457 S C 0.511 175.161 174.600 0.084 0.000 1.159 457 S CA 0.078 58.294 58.200 0.027 0.000 0.847 457 S CB 0.903 64.091 63.200 -0.021 0.000 1.169 457 S HN 2.706 nan 8.310 nan 0.000 0.501 458 G N 1.356 110.188 108.800 0.053 0.000 2.596 458 G HA2 -0.072 3.866 3.960 -0.037 0.000 0.295 458 G HA3 -0.072 3.866 3.960 -0.037 0.000 0.295 458 G C 1.142 176.100 174.900 0.097 0.000 1.240 458 G CA 1.092 46.228 45.100 0.060 0.000 0.985 458 G HN 1.927 nan 8.290 nan 0.000 0.555 459 A N -0.833 122.024 122.820 0.061 0.000 1.933 459 A HA 0.051 4.349 4.320 -0.037 0.000 0.218 459 A C 2.166 179.782 177.584 0.054 0.000 1.175 459 A CA 2.382 54.448 52.037 0.049 0.000 0.628 459 A CB -0.577 18.439 19.000 0.027 0.000 0.814 459 A HN 0.807 nan 8.150 nan 0.000 0.444 460 E N -1.626 118.613 120.200 0.066 0.000 2.070 460 E HA -0.254 4.074 4.350 -0.037 0.000 0.197 460 E C 1.882 178.533 176.600 0.084 0.000 1.004 460 E CA 1.713 58.151 56.400 0.063 0.000 0.805 460 E CB -0.341 29.403 29.700 0.074 0.000 0.744 460 E HN 0.793 nan 8.360 nan 0.000 0.451 461 Y N 1.236 121.541 120.300 0.009 0.000 2.200 461 Y HA -0.211 4.317 4.550 -0.037 0.000 0.290 461 Y C 2.030 177.930 175.900 0.001 0.000 1.137 461 Y CA 1.148 59.258 58.100 0.017 0.000 1.163 461 Y CB 0.017 38.488 38.460 0.020 0.000 0.988 461 Y HN -0.012 nan 8.280 nan 0.000 0.518 462 I N 0.541 121.154 120.570 0.072 0.000 2.127 462 I HA -0.341 3.807 4.170 -0.037 0.000 0.241 462 I C 2.146 178.215 176.117 -0.080 0.000 1.075 462 I CA 1.741 63.033 61.300 -0.014 0.000 1.334 462 I CB -1.319 36.697 38.000 0.025 0.000 1.040 462 I HN 0.255 nan 8.210 nan 0.000 0.405 463 K N 0.409 120.779 120.400 -0.050 0.000 2.063 463 K HA -0.159 4.138 4.320 -0.037 0.000 0.208 463 K C 2.124 178.668 176.600 -0.092 0.000 1.048 463 K CA 0.905 57.158 56.287 -0.057 0.000 0.928 463 K CB -0.255 32.225 32.500 -0.033 0.000 0.713 463 K HN 0.214 nan 8.250 nan 0.000 0.442 464 L N 1.281 122.427 121.223 -0.130 0.000 2.189 464 L HA -0.194 4.124 4.340 -0.037 0.000 0.214 464 L C 1.845 178.605 176.870 -0.185 0.000 1.097 464 L CA 1.679 56.417 54.840 -0.169 0.000 0.764 464 L CB -0.347 41.570 42.059 -0.237 0.000 0.900 464 L HN 0.301 nan 8.230 nan 0.000 0.436 465 L N -1.594 119.486 121.223 -0.238 0.000 2.202 465 L HA -0.138 4.180 4.340 -0.037 0.000 0.205 465 L C 2.523 179.325 176.870 -0.113 0.000 1.083 465 L CA 0.451 55.167 54.840 -0.206 0.000 0.790 465 L CB -0.275 41.614 42.059 -0.282 0.000 0.942 465 L HN 0.237 nan 8.230 nan 0.000 0.452 466 Q N 0.313 120.057 119.800 -0.093 0.000 2.020 466 Q HA -0.095 4.223 4.340 -0.037 0.000 0.202 466 Q C 0.600 176.570 176.000 -0.050 0.000 0.982 466 Q CA 1.121 56.888 55.803 -0.060 0.000 0.838 466 Q CB 0.041 28.750 28.738 -0.048 0.000 0.899 466 Q HN 0.416 nan 8.270 nan 0.000 0.423 467 R N 1.120 121.587 120.500 -0.054 0.000 2.738 467 R HA 0.021 4.339 4.340 -0.037 0.000 0.268 467 R C 0.054 176.326 176.300 -0.048 0.000 1.062 467 R CA 0.161 56.232 56.100 -0.049 0.000 1.158 467 R CB 0.151 30.417 30.300 -0.057 0.000 1.046 467 R HN 0.192 nan 8.270 nan 0.000 0.493 468 E N 1.161 121.337 120.200 -0.039 0.000 2.303 468 E HA -0.025 4.303 4.350 -0.037 0.000 0.211 468 E C -0.036 176.536 176.600 -0.047 0.000 1.223 468 E CA 0.105 56.489 56.400 -0.026 0.000 1.344 468 E CB 0.129 29.818 29.700 -0.018 0.000 1.299 468 E HN 0.507 nan 8.360 nan 0.000 0.441 469 E N 0.058 120.215 120.200 -0.071 0.000 2.489 469 E HA -0.047 4.281 4.350 -0.037 0.000 0.193 469 E C -0.245 176.259 176.600 -0.161 0.000 1.057 469 E CA -0.209 56.114 56.400 -0.129 0.000 0.866 469 E CB 0.213 29.832 29.700 -0.134 0.000 0.916 469 E HN 0.319 nan 8.360 nan 0.000 0.500 470 Y N 1.434 121.604 120.300 -0.217 0.000 2.497 470 Y HA 0.199 4.727 4.550 -0.037 0.000 0.334 470 Y C -0.629 175.147 175.900 -0.207 0.000 1.199 470 Y CA 0.019 57.981 58.100 -0.229 0.000 1.425 470 Y CB 0.341 38.682 38.460 -0.198 0.000 1.291 470 Y HN -0.175 nan 8.280 nan 0.000 0.562 471 L N 8.248 128.781 121.223 -1.150 0.000 2.410 471 L HA 0.435 4.752 4.340 -0.037 0.000 0.270 471 L C -2.475 173.928 176.870 -0.779 0.000 0.983 471 L CA -2.404 51.875 54.840 -0.935 0.000 0.822 471 L CB 2.198 43.656 42.059 -1.001 0.000 1.285 471 L HN 0.548 nan 8.230 nan 0.000 0.409 472 P HA -0.057 nan 4.420 nan 0.000 0.262 472 P C 0.356 177.781 177.300 0.209 0.000 1.182 472 P CA 0.156 63.247 63.100 -0.015 0.000 0.761 472 P CB 0.759 32.498 31.700 0.066 0.000 0.795 473 E N 3.952 124.268 120.200 0.194 0.000 2.160 473 E HA -0.259 4.069 4.350 -0.037 0.000 0.195 473 E C 1.157 177.743 176.600 -0.023 0.000 0.991 473 E CA 1.919 58.381 56.400 0.104 0.000 0.810 473 E CB -0.490 29.277 29.700 0.111 0.000 0.742 473 E HN 0.486 nan 8.360 nan 0.000 0.466 474 D N -0.501 119.910 120.400 0.019 0.000 2.349 474 D HA -0.122 4.496 4.640 -0.037 0.000 0.224 474 D C 1.281 177.557 176.300 -0.040 0.000 1.029 474 D CA 0.414 54.399 54.000 -0.025 0.000 0.879 474 D CB -0.161 40.642 40.800 0.004 0.000 0.906 474 D HN 0.377 nan 8.370 nan 0.000 0.528 475 Q N -0.204 119.597 119.800 0.000 0.000 2.402 475 Q HA 0.095 4.413 4.340 -0.037 0.000 0.206 475 Q C 0.703 176.581 176.000 -0.203 0.000 0.919 475 Q CA -0.303 55.516 55.803 0.027 0.000 0.923 475 Q CB 0.623 29.493 28.738 0.220 0.000 1.048 475 Q HN 0.132 nan 8.270 nan 0.000 0.515 476 R N 2.490 122.651 120.500 -0.565 0.000 2.484 476 R HA 0.054 4.372 4.340 -0.037 0.000 0.293 476 R C -2.440 173.439 176.300 -0.702 0.000 1.023 476 R CA -1.360 53.976 56.100 -1.273 0.000 1.037 476 R CB 0.367 29.870 30.300 -1.327 0.000 0.951 476 R HN -0.146 nan 8.270 nan 0.000 0.418 477 P HA 0.040 nan 4.420 nan 0.000 0.271 477 P C -1.245 175.791 177.300 -0.439 0.000 1.226 477 P CA 0.290 63.112 63.100 -0.463 0.000 0.765 477 P CB 0.587 32.052 31.700 -0.390 0.000 0.835 478 K N 2.684 122.847 120.400 -0.394 0.000 2.423 478 K HA 0.282 4.580 4.320 -0.037 0.000 0.234 478 K C 0.211 176.574 176.600 -0.395 0.000 1.051 478 K CA -0.369 55.701 56.287 -0.362 0.000 1.021 478 K CB 0.724 33.030 32.500 -0.324 0.000 1.474 478 K HN 0.258 nan 8.250 nan 0.000 0.474 479 V N -1.015 118.705 119.914 -0.324 0.000 3.329 479 V HA 0.179 4.276 4.120 -0.037 0.000 0.317 479 V C 0.918 176.975 176.094 -0.062 0.000 1.495 479 V CA -0.217 61.967 62.300 -0.193 0.000 1.105 479 V CB 0.460 32.334 31.823 0.084 0.000 0.985 479 V HN 0.539 nan 8.190 nan 0.000 0.475 480 E N 0.863 120.977 120.200 -0.144 0.000 2.452 480 E HA 0.225 4.553 4.350 -0.037 0.000 0.197 480 E C 0.521 177.105 176.600 -0.027 0.000 1.022 480 E CA 0.173 56.602 56.400 0.050 0.000 0.890 480 E CB 0.365 30.108 29.700 0.070 0.000 0.918 480 E HN 0.763 nan 8.360 nan 0.000 0.496 481 Q N 0.399 119.964 119.800 -0.392 0.000 2.695 481 Q HA 0.273 4.591 4.340 -0.037 0.000 0.246 481 Q C -1.610 173.926 176.000 -0.772 0.000 0.961 481 Q CA -0.368 55.096 55.803 -0.564 0.000 0.708 481 Q CB 1.056 29.215 28.738 -0.965 0.000 1.282 481 Q HN 0.014 nan 8.270 nan 0.000 0.482 482 F N 0.534 120.453 119.950 -0.052 0.000 2.522 482 F HA 0.507 5.011 4.527 -0.038 0.000 0.324 482 F C -0.018 175.996 175.800 0.357 0.000 1.077 482 F CA -1.107 56.971 58.000 0.131 0.000 0.944 482 F CB 1.401 40.440 39.000 0.064 0.000 1.175 482 F HN 0.393 nan 8.300 nan 0.000 0.468 483 C N 5.210 124.840 119.300 0.551 0.000 2.382 483 C HA 0.905 5.343 4.460 -0.037 0.000 0.327 483 C C -1.141 173.919 174.990 0.116 0.000 1.250 483 C CA -0.593 58.448 59.018 0.039 0.000 1.707 483 C CB -0.380 27.279 27.740 -0.134 0.000 2.272 483 C HN 0.657 nan 8.230 nan 0.000 0.506 484 L N 5.207 126.325 121.223 -0.174 0.000 2.381 484 L HA 0.886 5.204 4.340 -0.037 0.000 0.268 484 L C 0.095 176.617 176.870 -0.580 0.000 0.997 484 L CA -0.205 54.475 54.840 -0.267 0.000 0.818 484 L CB 1.654 43.600 42.059 -0.189 0.000 1.310 484 L HN 0.918 nan 8.230 nan 0.000 0.416 485 A N 0.997 123.161 122.820 -1.093 0.000 2.459 485 A HA 0.925 5.223 4.320 -0.037 0.000 0.296 485 A C -0.556 176.713 177.584 -0.526 0.000 1.039 485 A CA -0.066 51.446 52.037 -0.876 0.000 0.698 485 A CB 1.651 19.953 19.000 -1.163 0.000 1.261 485 A HN 0.807 nan 8.150 nan 0.000 0.405 486 G N 1.146 109.921 108.800 -0.043 0.000 2.706 486 G HA2 0.570 4.508 3.960 -0.037 0.000 0.297 486 G HA3 0.570 4.508 3.960 -0.037 0.000 0.297 486 G C -0.624 174.479 174.900 0.337 0.000 1.403 486 G CA -0.763 44.442 45.100 0.175 0.000 0.954 486 G HN 0.678 nan 8.290 nan 0.000 0.500 487 M N 1.597 121.362 119.600 0.275 0.000 2.242 487 M HA 0.451 4.909 4.480 -0.037 0.000 0.344 487 M C 1.042 177.374 176.300 0.053 0.000 1.140 487 M CA -0.252 55.110 55.300 0.103 0.000 1.160 487 M CB 1.260 33.855 32.600 -0.009 0.000 1.491 487 M HN 0.659 nan 8.290 nan 0.000 0.459 488 A N 1.847 124.667 122.820 -0.001 0.000 2.531 488 A HA 0.405 4.702 4.320 -0.037 0.000 0.236 488 A C 1.249 178.858 177.584 0.041 0.000 1.062 488 A CA 0.597 52.648 52.037 0.022 0.000 0.760 488 A CB -0.746 18.247 19.000 -0.011 0.000 0.995 488 A HN 1.256 nan 8.150 nan 0.000 0.501 489 G N 1.440 110.292 108.800 0.086 0.000 2.176 489 G HA2 -0.206 3.732 3.960 -0.037 0.000 0.253 489 G HA3 -0.206 3.732 3.960 -0.037 0.000 0.253 489 G C 0.521 175.523 174.900 0.170 0.000 0.979 489 G CA 0.383 45.561 45.100 0.129 0.000 0.641 489 G HN 1.185 nan 8.290 nan 0.000 0.530 490 S N -0.263 115.518 115.700 0.134 0.000 2.564 490 S HA 0.533 4.981 4.470 -0.037 0.000 0.278 490 S C -0.473 174.278 174.600 0.251 0.000 1.333 490 S CA 0.149 58.431 58.200 0.137 0.000 1.048 490 S CB 1.114 64.365 63.200 0.085 0.000 0.900 490 S HN 0.793 nan 8.310 nan 0.000 0.505 491 Y N 1.513 121.875 120.300 0.103 0.000 2.386 491 Y HA 0.385 4.911 4.550 -0.040 0.000 0.334 491 Y C -0.677 175.247 175.900 0.038 0.000 1.002 491 Y CA -0.480 57.691 58.100 0.118 0.000 1.068 491 Y CB 1.312 39.899 38.460 0.211 0.000 1.203 491 Y HN 0.530 nan 8.280 nan 0.000 0.443 492 T N 6.043 120.209 114.554 -0.646 0.000 2.771 492 T HA 0.185 4.513 4.350 -0.037 0.000 0.281 492 T C -0.836 173.297 174.700 -0.945 0.000 0.982 492 T CA -0.452 61.297 62.100 -0.584 0.000 0.978 492 T CB 0.816 69.475 68.868 -0.348 0.000 0.930 492 T HN 0.613 nan 8.240 nan 0.000 0.447 493 D N 1.046 121.091 120.400 -0.592 0.000 2.377 493 D HA 0.266 4.884 4.640 -0.037 0.000 0.245 493 D C -0.064 176.136 176.300 -0.167 0.000 1.196 493 D CA -0.898 52.898 54.000 -0.339 0.000 0.962 493 D CB 0.451 41.286 40.800 0.058 0.000 1.127 493 D HN 0.302 nan 8.370 nan 0.000 0.471 494 F N 1.745 121.677 119.950 -0.029 0.000 2.629 494 F HA 0.124 4.629 4.527 -0.037 0.000 0.377 494 F C 1.092 176.860 175.800 -0.053 0.000 1.101 494 F CA 0.978 58.890 58.000 -0.146 0.000 1.301 494 F CB 0.236 39.064 39.000 -0.287 0.000 1.062 494 F HN 0.285 nan 8.300 nan 0.000 0.583 495 H N -0.696 118.232 119.070 -0.236 0.000 2.950 495 H HA 0.575 5.110 4.556 -0.036 0.000 0.307 495 H C -2.035 173.002 175.328 -0.485 0.000 1.403 495 H CA -1.170 54.722 56.048 -0.261 0.000 1.145 495 H CB 0.491 30.102 29.762 -0.252 0.000 1.844 495 H HN 0.314 nan 8.280 nan 0.000 0.515 496 V N 1.426 121.158 119.914 -0.302 0.000 2.513 496 V HA 0.145 4.243 4.120 -0.037 0.000 0.299 496 V C -0.100 176.014 176.094 0.033 0.000 1.035 496 V CA -0.608 61.581 62.300 -0.185 0.000 0.889 496 V CB 1.354 33.102 31.823 -0.125 0.000 0.988 496 V HN 0.699 nan 8.190 nan 0.000 0.440 497 D N 3.701 124.161 120.400 0.099 0.000 2.443 497 D HA 0.230 4.848 4.640 -0.037 0.000 0.239 497 D C 0.078 176.430 176.300 0.087 0.000 1.136 497 D CA 0.148 54.161 54.000 0.021 0.000 0.879 497 D CB 0.299 41.105 40.800 0.010 0.000 1.195 497 D HN 0.412 nan 8.370 nan 0.000 0.443 498 F N 0.373 120.429 119.950 0.177 0.000 2.629 498 F HA 0.277 4.784 4.527 -0.032 0.000 0.377 498 F C 1.568 177.564 175.800 0.326 0.000 1.101 498 F CA -1.115 57.011 58.000 0.210 0.000 1.301 498 F CB -0.881 38.229 39.000 0.183 0.000 1.062 498 F HN 0.511 nan 8.300 nan 0.000 0.583 499 G N 1.054 110.129 108.800 0.459 0.000 2.166 499 G HA2 0.066 4.004 3.960 -0.037 0.000 0.260 499 G HA3 0.066 4.004 3.960 -0.037 0.000 0.260 499 G C 1.083 176.083 174.900 0.167 0.000 0.986 499 G CA 0.521 45.722 45.100 0.168 0.000 0.683 499 G HN 2.520 nan 8.290 nan 0.000 0.527 500 G N -0.889 108.012 108.800 0.169 0.000 2.341 500 G HA2 0.072 4.009 3.960 -0.037 0.000 0.292 500 G HA3 0.072 4.009 3.960 -0.037 0.000 0.292 500 G C 0.731 175.702 174.900 0.118 0.000 1.021 500 G CA 1.348 46.517 45.100 0.114 0.000 0.905 500 G HN 2.374 nan 8.290 nan 0.000 0.508 501 S N -0.871 114.953 115.700 0.208 0.000 2.593 501 S HA 0.706 5.154 4.470 -0.037 0.000 0.269 501 S C 0.731 175.317 174.600 -0.023 0.000 1.334 501 S CA 0.196 58.487 58.200 0.152 0.000 1.015 501 S CB 1.764 65.212 63.200 0.413 0.000 0.912 501 S HN 0.675 nan 8.310 nan 0.000 0.541 502 S N 0.293 115.811 115.700 -0.303 0.000 2.669 502 S HA 0.644 5.091 4.470 -0.037 0.000 0.270 502 S C -0.482 173.884 174.600 -0.391 0.000 1.225 502 S CA -0.775 57.133 58.200 -0.486 0.000 0.991 502 S CB 0.917 63.643 63.200 -0.790 0.000 0.987 502 S HN 0.686 nan 8.310 nan 0.000 0.552 503 V N 2.039 121.930 119.914 -0.038 0.000 2.686 503 V HA 0.416 4.514 4.120 -0.037 0.000 0.306 503 V C -1.275 175.082 176.094 0.438 0.000 1.065 503 V CA -0.938 61.482 62.300 0.201 0.000 0.894 503 V CB 1.273 33.147 31.823 0.084 0.000 1.004 503 V HN 0.867 nan 8.190 nan 0.000 0.424 504 Y N 2.966 123.543 120.300 0.462 0.000 2.387 504 Y HA 0.839 5.363 4.550 -0.044 0.000 0.336 504 Y C -1.282 174.828 175.900 0.349 0.000 1.067 504 Y CA -1.720 56.581 58.100 0.333 0.000 1.114 504 Y CB 1.396 39.974 38.460 0.196 0.000 1.208 504 Y HN 0.622 nan 8.280 nan 0.000 0.458 505 Y N 3.888 124.305 120.300 0.195 0.000 2.294 505 Y HA 0.302 4.824 4.550 -0.046 0.000 0.329 505 Y C -1.735 174.279 175.900 0.190 0.000 1.135 505 Y CA -0.815 57.352 58.100 0.111 0.000 1.213 505 Y CB 0.677 39.151 38.460 0.023 0.000 1.141 505 Y HN 0.999 nan 8.280 nan 0.000 0.446 506 H N 6.025 125.117 119.070 0.037 0.000 2.511 506 H HA 0.510 5.047 4.556 -0.033 0.000 0.328 506 H C -1.004 174.330 175.328 0.010 0.000 1.044 506 H CA -0.736 55.361 56.048 0.082 0.000 1.212 506 H CB 0.804 30.654 29.762 0.146 0.000 1.428 506 H HN 0.486 nan 8.280 nan 0.000 0.483 507 I N 7.521 127.837 120.570 -0.423 0.000 2.294 507 I HA -0.043 4.105 4.170 -0.037 0.000 0.295 507 I C 1.022 176.969 176.117 -0.282 0.000 1.098 507 I CA -0.134 61.016 61.300 -0.250 0.000 1.277 507 I CB 0.059 38.004 38.000 -0.092 0.000 1.434 507 I HN 0.726 nan 8.210 nan 0.000 0.498 508 L N 6.854 128.054 121.223 -0.037 0.000 2.072 508 L HA 0.056 4.374 4.340 -0.037 0.000 0.205 508 L C 0.827 177.747 176.870 0.084 0.000 1.079 508 L CA 1.765 56.671 54.840 0.110 0.000 0.752 508 L CB -0.023 42.217 42.059 0.302 0.000 0.906 508 L HN 0.506 nan 8.230 nan 0.000 0.436 509 K N -1.570 118.873 120.400 0.070 0.000 2.498 509 K HA 0.554 4.852 4.320 -0.037 0.000 0.254 509 K C -0.283 176.358 176.600 0.069 0.000 0.933 509 K CA -0.157 56.177 56.287 0.079 0.000 0.806 509 K CB 2.030 34.598 32.500 0.112 0.000 1.301 509 K HN 0.151 nan 8.250 nan 0.000 0.432 510 G N 1.644 110.485 108.800 0.069 0.000 2.482 510 G HA2 -0.205 3.733 3.960 -0.037 0.000 0.214 510 G HA3 -0.205 3.733 3.960 -0.037 0.000 0.214 510 G C -1.177 173.764 174.900 0.068 0.000 1.271 510 G CA -0.152 44.993 45.100 0.074 0.000 0.944 510 G HN 0.682 nan 8.290 nan 0.000 0.568 511 E N -0.614 119.638 120.200 0.087 0.000 2.375 511 E HA 0.625 4.953 4.350 -0.037 0.000 0.280 511 E C -1.293 175.387 176.600 0.134 0.000 0.972 511 E CA -0.949 55.509 56.400 0.096 0.000 0.782 511 E CB 1.327 31.071 29.700 0.073 0.000 1.229 511 E HN 0.454 nan 8.360 nan 0.000 0.439 512 K N 3.111 123.613 120.400 0.171 0.000 2.469 512 K HA 0.540 4.837 4.320 -0.037 0.000 0.254 512 K C -0.965 175.753 176.600 0.196 0.000 0.939 512 K CA -0.672 55.748 56.287 0.222 0.000 0.812 512 K CB 1.793 34.544 32.500 0.418 0.000 1.301 512 K HN 0.533 nan 8.250 nan 0.000 0.433 513 I N 2.631 123.276 120.570 0.126 0.000 2.410 513 I HA 0.315 4.463 4.170 -0.037 0.000 0.286 513 I C -0.719 175.288 176.117 -0.182 0.000 1.009 513 I CA -0.773 60.520 61.300 -0.010 0.000 1.111 513 I CB 0.738 38.703 38.000 -0.059 0.000 1.262 513 I HN 0.279 nan 8.210 nan 0.000 0.443 514 F N 5.458 125.189 119.950 -0.365 0.000 2.404 514 F HA 0.429 4.957 4.527 0.002 0.000 0.339 514 F C -0.309 175.226 175.800 -0.441 0.000 1.105 514 F CA -0.488 57.329 58.000 -0.304 0.000 1.087 514 F CB 0.868 39.738 39.000 -0.217 0.000 1.143 514 F HN 0.230 nan 8.300 nan 0.000 0.491 515 Y N 4.479 124.957 120.300 0.298 0.000 2.356 515 Y HA 0.569 5.116 4.550 -0.005 0.000 0.334 515 Y C 0.088 176.251 175.900 0.438 0.000 0.958 515 Y CA -1.099 57.244 58.100 0.405 0.000 1.196 515 Y CB 0.935 39.735 38.460 0.567 0.000 1.137 515 Y HN 0.394 nan 8.280 nan 0.000 0.485 516 I N 0.222 121.109 120.570 0.529 0.000 2.689 516 I HA 1.072 5.220 4.170 -0.037 0.000 0.299 516 I C -1.018 175.390 176.117 0.485 0.000 1.059 516 I CA -1.147 60.462 61.300 0.516 0.000 1.055 516 I CB 2.429 40.678 38.000 0.416 0.000 1.243 516 I HN 0.549 nan 8.210 nan 0.000 0.425 517 A N 3.766 126.839 122.820 0.422 0.000 2.422 517 A HA 0.870 5.168 4.320 -0.037 0.000 0.302 517 A C -0.161 177.278 177.584 -0.242 0.000 1.041 517 A CA -0.514 51.615 52.037 0.154 0.000 0.708 517 A CB 1.401 20.462 19.000 0.103 0.000 1.257 517 A HN 1.262 nan 8.150 nan 0.000 0.414 518 A N 2.707 125.158 122.820 -0.614 0.000 2.466 518 A HA 0.566 4.864 4.320 -0.037 0.000 0.238 518 A C -2.244 174.705 177.584 -1.059 0.000 1.074 518 A CA -0.903 50.291 52.037 -1.404 0.000 0.774 518 A CB -0.445 18.041 19.000 -0.856 0.000 1.015 518 A HN 0.498 nan 8.150 nan 0.000 0.498 519 P HA 0.165 nan 4.420 nan 0.000 0.225 519 P C -0.116 176.616 177.300 -0.947 0.000 1.813 519 P CA 0.009 62.420 63.100 -1.147 0.000 1.013 519 P CB -0.511 30.792 31.700 -0.662 0.000 1.961 520 T N -2.487 111.586 114.554 -0.802 0.000 2.927 520 T HA 0.283 4.611 4.350 -0.037 0.000 0.281 520 T C 1.283 175.764 174.700 -0.366 0.000 0.998 520 T CA -0.601 61.233 62.100 -0.444 0.000 1.019 520 T CB 1.412 70.108 68.868 -0.287 0.000 1.061 520 T HN -0.061 nan 8.240 nan 0.000 0.518 521 E N 0.367 120.511 120.200 -0.094 0.000 2.085 521 E HA -0.222 4.106 4.350 -0.037 0.000 0.194 521 E C 2.054 178.674 176.600 0.034 0.000 0.994 521 E CA 1.566 58.001 56.400 0.059 0.000 0.801 521 E CB -0.373 29.363 29.700 0.060 0.000 0.743 521 E HN 0.909 nan 8.360 nan 0.000 0.453 522 Q N 0.617 120.396 119.800 -0.034 0.000 2.030 522 Q HA -0.187 4.131 4.340 -0.037 0.000 0.204 522 Q C 1.738 177.726 176.000 -0.020 0.000 0.986 522 Q CA 1.648 57.435 55.803 -0.027 0.000 0.843 522 Q CB -0.024 28.682 28.738 -0.054 0.000 0.904 522 Q HN 0.129 nan 8.270 nan 0.000 0.420 523 N N -0.151 118.485 118.700 -0.107 0.000 2.166 523 N HA -0.129 4.589 4.740 -0.037 0.000 0.186 523 N C 1.495 177.055 175.510 0.084 0.000 1.019 523 N CA 1.085 54.092 53.050 -0.071 0.000 0.856 523 N CB -0.436 37.907 38.487 -0.240 0.000 0.993 523 N HN 0.249 nan 8.380 nan 0.000 0.426 524 F N 1.332 121.303 119.950 0.034 0.000 2.171 524 F HA 0.011 4.516 4.527 -0.036 0.000 0.300 524 F C 2.348 178.212 175.800 0.107 0.000 1.090 524 F CA 0.351 58.395 58.000 0.072 0.000 1.293 524 F CB -1.025 37.990 39.000 0.025 0.000 1.013 524 F HN 0.008 nan 8.300 nan 0.000 0.486 525 A N -0.121 122.851 122.820 0.253 0.000 1.898 525 A HA 0.008 4.306 4.320 -0.037 0.000 0.216 525 A C 2.479 180.153 177.584 0.151 0.000 1.181 525 A CA 1.678 53.808 52.037 0.155 0.000 0.620 525 A CB -1.249 17.808 19.000 0.095 0.000 0.819 525 A HN 0.271 nan 8.150 nan 0.000 0.442 526 A N -1.316 121.611 122.820 0.178 0.000 1.877 526 A HA -0.138 4.160 4.320 -0.037 0.000 0.216 526 A C 2.176 179.977 177.584 0.361 0.000 1.186 526 A CA 1.785 53.958 52.037 0.227 0.000 0.620 526 A CB -0.885 18.225 19.000 0.183 0.000 0.822 526 A HN 0.744 nan 8.150 nan 0.000 0.443 527 Y N 0.242 120.681 120.300 0.231 0.000 2.145 527 Y HA -0.247 4.283 4.550 -0.033 0.000 0.286 527 Y C 2.594 178.512 175.900 0.030 0.000 1.145 527 Y CA 2.343 60.419 58.100 -0.040 0.000 1.148 527 Y CB -0.638 37.713 38.460 -0.181 0.000 0.981 527 Y HN 0.488 nan 8.280 nan 0.000 0.507 528 Q N 0.024 119.821 119.800 -0.006 0.000 2.112 528 Q HA -0.240 4.077 4.340 -0.037 0.000 0.206 528 Q C 2.302 178.229 176.000 -0.121 0.000 0.987 528 Q CA 1.960 57.695 55.803 -0.114 0.000 0.858 528 Q CB -0.416 28.324 28.738 0.003 0.000 0.905 528 Q HN 0.602 nan 8.270 nan 0.000 0.420 529 A N 0.402 123.207 122.820 -0.024 0.000 1.898 529 A HA -0.244 4.054 4.320 -0.037 0.000 0.216 529 A C 2.045 179.606 177.584 -0.038 0.000 1.181 529 A CA 1.592 53.619 52.037 -0.016 0.000 0.620 529 A CB -1.154 17.865 19.000 0.031 0.000 0.819 529 A HN 0.684 nan 8.150 nan 0.000 0.442 530 H N -0.318 118.692 119.070 -0.100 0.000 2.387 530 H HA -0.113 4.422 4.556 -0.035 0.000 0.299 530 H C 1.491 176.693 175.328 -0.210 0.000 1.099 530 H CA 1.795 57.778 56.048 -0.108 0.000 1.315 530 H CB 0.123 29.859 29.762 -0.043 0.000 1.380 530 H HN 0.426 nan 8.280 nan 0.000 0.513 531 E N -0.228 119.761 120.200 -0.352 0.000 2.299 531 E HA -0.054 4.274 4.350 -0.037 0.000 0.193 531 E C 2.030 178.474 176.600 -0.260 0.000 0.998 531 E CA 1.242 57.413 56.400 -0.382 0.000 0.851 531 E CB 0.048 29.446 29.700 -0.503 0.000 0.795 531 E HN 0.681 nan 8.360 nan 0.000 0.492 532 T N -2.512 111.920 114.554 -0.204 0.000 3.022 532 T HA 0.108 4.436 4.350 -0.037 0.000 0.250 532 T C 1.149 175.774 174.700 -0.125 0.000 1.060 532 T CA -0.138 61.878 62.100 -0.141 0.000 1.013 532 T CB 0.314 69.118 68.868 -0.107 0.000 0.982 532 T HN -0.074 nan 8.240 nan 0.000 0.508 533 S N 2.308 117.920 115.700 -0.147 0.000 2.565 533 S HA 0.307 4.755 4.470 -0.037 0.000 0.276 533 S C -1.478 173.044 174.600 -0.130 0.000 1.326 533 S CA -1.223 56.904 58.200 -0.122 0.000 1.045 533 S CB 0.990 64.121 63.200 -0.116 0.000 0.918 533 S HN 0.054 nan 8.310 nan 0.000 0.505 534 P HA 0.006 nan 4.420 nan 0.000 0.220 534 P C -0.017 177.237 177.300 -0.077 0.000 1.148 534 P CA 0.504 63.559 63.100 -0.076 0.000 0.803 534 P CB -0.127 31.541 31.700 -0.053 0.000 0.782 535 D N -1.113 119.238 120.400 -0.082 0.000 2.472 535 D HA 0.001 4.618 4.640 -0.037 0.000 0.237 535 D C 0.820 177.071 176.300 -0.081 0.000 1.141 535 D CA 1.009 54.969 54.000 -0.067 0.000 0.875 535 D CB 0.430 41.202 40.800 -0.048 0.000 1.192 535 D HN -0.166 nan 8.370 nan 0.000 0.450 536 T N 0.298 114.822 114.554 -0.050 0.000 3.130 536 T HA 0.059 4.386 4.350 -0.037 0.000 0.288 536 T C 1.203 175.874 174.700 -0.048 0.000 0.936 536 T CA 0.571 62.650 62.100 -0.035 0.000 0.897 536 T CB -0.034 68.824 68.868 -0.017 0.000 1.178 536 T HN 0.535 nan 8.240 nan 0.000 0.543 537 T N -1.199 113.345 114.554 -0.017 0.000 3.040 537 T HA 0.236 4.564 4.350 -0.037 0.000 0.250 537 T C 0.636 175.394 174.700 0.095 0.000 1.058 537 T CA -0.055 62.053 62.100 0.014 0.000 0.988 537 T CB 0.151 69.035 68.868 0.025 0.000 0.993 537 T HN 0.164 nan 8.240 nan 0.000 0.519 538 T N 2.580 117.207 114.554 0.121 0.000 2.756 538 T HA 0.347 4.675 4.350 -0.037 0.000 0.290 538 T C -1.141 173.756 174.700 0.328 0.000 0.985 538 T CA -0.711 61.514 62.100 0.210 0.000 0.955 538 T CB 0.549 69.513 68.868 0.161 0.000 0.930 538 T HN 0.420 nan 8.240 nan 0.000 0.451 539 W N 5.133 126.537 121.300 0.173 0.000 2.308 539 W HA 0.241 4.874 4.660 -0.046 0.000 0.324 539 W C 0.880 177.464 176.519 0.110 0.000 1.387 539 W CA -1.588 55.876 57.345 0.197 0.000 1.250 539 W CB -0.054 29.602 29.460 0.326 0.000 1.257 539 W HN 0.756 nan 8.180 nan 0.000 0.554 540 F N 4.816 124.386 119.950 -0.634 0.000 2.154 540 F HA -0.150 4.352 4.527 -0.041 0.000 0.301 540 F C 1.995 177.211 175.800 -0.974 0.000 1.087 540 F CA 2.583 59.966 58.000 -1.028 0.000 1.274 540 F CB -0.690 37.317 39.000 -1.655 0.000 1.009 540 F HN 0.452 nan 8.300 nan 0.000 0.485 541 G N -0.302 107.598 108.800 -1.500 0.000 2.475 541 G HA2 -0.289 3.649 3.960 -0.037 0.000 0.220 541 G HA3 -0.289 3.649 3.960 -0.037 0.000 0.220 541 G C 1.257 175.916 174.900 -0.402 0.000 1.125 541 G CA 1.146 45.583 45.100 -1.104 0.000 0.755 541 G HN 0.388 nan 8.290 nan 0.000 0.565 542 D N 0.215 120.541 120.400 -0.123 0.000 2.323 542 D HA -0.007 4.611 4.640 -0.037 0.000 0.209 542 D C 2.085 178.321 176.300 -0.107 0.000 0.973 542 D CA 0.509 54.524 54.000 0.025 0.000 0.874 542 D CB 0.093 41.007 40.800 0.190 0.000 0.930 542 D HN 0.618 nan 8.370 nan 0.000 0.521 543 I N -3.344 117.066 120.570 -0.267 0.000 4.025 543 I HA 0.396 4.543 4.170 -0.037 0.000 0.336 543 I C 1.307 177.200 176.117 -0.374 0.000 1.390 543 I CA -0.294 60.863 61.300 -0.239 0.000 1.099 543 I CB 0.483 38.403 38.000 -0.133 0.000 1.049 543 I HN -0.198 nan 8.210 nan 0.000 0.394 544 A N 0.930 123.413 122.820 -0.563 0.000 2.423 544 A HA 0.276 4.574 4.320 -0.037 0.000 0.246 544 A C 0.963 178.353 177.584 -0.324 0.000 1.278 544 A CA -0.097 51.568 52.037 -0.621 0.000 0.903 544 A CB -0.646 17.679 19.000 -1.125 0.000 0.997 544 A HN 0.445 nan 8.150 nan 0.000 0.510 545 N N -1.306 117.266 118.700 -0.214 0.000 2.758 545 N HA -0.195 4.523 4.740 -0.037 0.000 0.248 545 N C 0.833 176.286 175.510 -0.096 0.000 1.076 545 N CA 1.748 54.724 53.050 -0.123 0.000 0.696 545 N CB -1.602 36.822 38.487 -0.106 0.000 0.979 545 N HN 1.461 nan 8.380 nan 0.000 0.550 546 G N -1.972 106.775 108.800 -0.090 0.000 2.168 546 G HA2 -0.252 3.686 3.960 -0.037 0.000 0.263 546 G HA3 -0.252 3.686 3.960 -0.037 0.000 0.263 546 G C 1.152 176.032 174.900 -0.033 0.000 0.977 546 G CA 1.150 46.228 45.100 -0.035 0.000 0.659 546 G HN 1.296 nan 8.290 nan 0.000 0.533 547 A N -0.860 121.905 122.820 -0.092 0.000 2.015 547 A HA 0.444 4.742 4.320 -0.037 0.000 0.219 547 A C 1.436 179.024 177.584 0.007 0.000 1.163 547 A CA 1.553 53.549 52.037 -0.069 0.000 0.646 547 A CB 0.119 19.041 19.000 -0.131 0.000 0.806 547 A HN 1.080 nan 8.150 nan 0.000 0.448 548 V N 2.406 122.322 119.914 0.004 0.000 2.488 548 V HA 0.234 4.332 4.120 -0.037 0.000 0.277 548 V C -0.205 176.045 176.094 0.261 0.000 1.046 548 V CA -0.259 62.133 62.300 0.155 0.000 0.986 548 V CB 0.944 32.828 31.823 0.101 0.000 0.989 548 V HN 0.324 nan 8.190 nan 0.000 0.475 549 K N 4.498 125.086 120.400 0.313 0.000 2.281 549 K HA 0.593 4.890 4.320 -0.037 0.000 0.242 549 K C -0.493 176.292 176.600 0.308 0.000 0.971 549 K CA -0.933 55.519 56.287 0.275 0.000 0.834 549 K CB 2.248 34.871 32.500 0.205 0.000 1.181 549 K HN 0.500 nan 8.250 nan 0.000 0.435 550 R N 0.817 121.455 120.500 0.231 0.000 2.393 550 R HA 0.478 4.796 4.340 -0.037 0.000 0.310 550 R C -1.305 175.020 176.300 0.042 0.000 0.968 550 R CA -0.599 55.585 56.100 0.141 0.000 0.867 550 R CB 1.304 31.718 30.300 0.190 0.000 1.124 550 R HN 0.379 nan 8.270 nan 0.000 0.450 551 V N 5.565 125.461 119.914 -0.031 0.000 2.567 551 V HA 0.347 4.445 4.120 -0.037 0.000 0.298 551 V C -1.173 174.899 176.094 -0.037 0.000 1.047 551 V CA -0.608 61.672 62.300 -0.035 0.000 0.880 551 V CB 1.948 33.731 31.823 -0.066 0.000 1.009 551 V HN 0.506 nan 8.190 nan 0.000 0.429 552 V N 8.176 128.079 119.914 -0.019 0.000 2.498 552 V HA 0.508 4.606 4.120 -0.037 0.000 0.279 552 V C -0.084 176.015 176.094 0.009 0.000 1.048 552 V CA -0.106 62.199 62.300 0.008 0.000 0.967 552 V CB 1.321 33.152 31.823 0.014 0.000 0.988 552 V HN 0.759 nan 8.190 nan 0.000 0.473 553 I N 5.519 126.116 120.570 0.045 0.000 2.436 553 I HA 0.511 4.659 4.170 -0.037 0.000 0.289 553 I C 0.099 176.252 176.117 0.059 0.000 1.010 553 I CA -0.223 61.097 61.300 0.033 0.000 1.098 553 I CB 1.652 39.663 38.000 0.020 0.000 1.266 553 I HN 0.517 nan 8.210 nan 0.000 0.434 554 K N 2.909 123.328 120.400 0.032 0.000 2.280 554 K HA 0.474 4.772 4.320 -0.037 0.000 0.234 554 K C -0.409 176.194 176.600 0.005 0.000 1.028 554 K CA -1.073 55.232 56.287 0.029 0.000 0.882 554 K CB 1.050 33.565 32.500 0.024 0.000 1.194 554 K HN 0.483 nan 8.250 nan 0.000 0.458 555 E N 0.031 120.235 120.200 0.007 0.000 2.529 555 E HA -0.072 4.255 4.350 -0.037 0.000 0.259 555 E C 0.550 177.130 176.600 -0.033 0.000 0.966 555 E CA 1.421 57.813 56.400 -0.014 0.000 0.937 555 E CB 0.062 29.772 29.700 0.017 0.000 0.923 555 E HN 0.745 nan 8.360 nan 0.000 0.468 556 G N 3.233 111.968 108.800 -0.108 0.000 2.217 556 G HA2 -0.307 3.631 3.960 -0.037 0.000 0.246 556 G HA3 -0.307 3.631 3.960 -0.037 0.000 0.246 556 G C 0.154 175.020 174.900 -0.056 0.000 0.990 556 G CA 0.287 45.354 45.100 -0.056 0.000 0.627 556 G HN 0.560 nan 8.290 nan 0.000 0.522 557 Q N 0.334 120.076 119.800 -0.096 0.000 2.221 557 Q HA 0.637 4.955 4.340 -0.037 0.000 0.242 557 Q C -0.582 175.408 176.000 -0.018 0.000 0.940 557 Q CA 0.146 55.936 55.803 -0.023 0.000 0.896 557 Q CB 1.353 30.088 28.738 -0.005 0.000 1.226 557 Q HN 0.202 nan 8.270 nan 0.000 0.463 558 T N 1.524 116.115 114.554 0.062 0.000 2.881 558 T HA 0.411 4.738 4.350 -0.037 0.000 0.290 558 T C -1.366 173.367 174.700 0.055 0.000 1.000 558 T CA -0.609 61.567 62.100 0.126 0.000 0.978 558 T CB 1.003 69.978 68.868 0.177 0.000 0.997 558 T HN 0.239 nan 8.240 nan 0.000 0.443 559 L N 4.010 125.274 121.223 0.069 0.000 2.295 559 L HA 0.664 4.981 4.340 -0.037 0.000 0.285 559 L C -1.286 175.629 176.870 0.076 0.000 1.035 559 L CA -0.642 54.169 54.840 -0.050 0.000 0.806 559 L CB 0.896 42.744 42.059 -0.350 0.000 1.214 559 L HN 0.589 nan 8.230 nan 0.000 0.426 560 L N 6.622 127.920 121.223 0.126 0.000 2.343 560 L HA 0.555 4.873 4.340 -0.037 0.000 0.278 560 L C -0.816 176.303 176.870 0.414 0.000 0.996 560 L CA -0.318 54.742 54.840 0.366 0.000 0.831 560 L CB 1.396 43.677 42.059 0.370 0.000 1.232 560 L HN 0.468 nan 8.230 nan 0.000 0.413 561 I N 4.738 125.446 120.570 0.230 0.000 2.389 561 I HA 0.426 4.574 4.170 -0.037 0.000 0.288 561 I C -2.211 173.708 176.117 -0.330 0.000 0.999 561 I CA -1.958 59.267 61.300 -0.125 0.000 1.129 561 I CB 2.068 39.922 38.000 -0.242 0.000 1.288 561 I HN 0.317 nan 8.210 nan 0.000 0.444 562 P HA 0.212 nan 4.420 nan 0.000 0.279 562 P C -0.469 176.713 177.300 -0.197 0.000 1.282 562 P CA -0.526 62.032 63.100 -0.903 0.000 0.788 562 P CB 0.503 31.526 31.700 -1.128 0.000 1.139 563 A N -0.269 122.482 122.820 -0.115 0.000 2.565 563 A HA 0.388 4.686 4.320 -0.037 0.000 0.237 563 A C 1.446 179.099 177.584 0.116 0.000 1.053 563 A CA 1.016 53.059 52.037 0.011 0.000 0.755 563 A CB -1.779 17.212 19.000 -0.016 0.000 0.980 563 A HN 0.891 nan 8.150 nan 0.000 0.506 564 G N 0.697 109.584 108.800 0.144 0.000 2.217 564 G HA2 -0.244 3.694 3.960 -0.037 0.000 0.246 564 G HA3 -0.244 3.694 3.960 -0.037 0.000 0.246 564 G C -0.003 174.963 174.900 0.110 0.000 0.990 564 G CA 0.170 45.386 45.100 0.194 0.000 0.627 564 G HN 0.820 nan 8.290 nan 0.000 0.522 565 W N 1.394 122.699 121.300 0.007 0.000 2.308 565 W HA 0.589 5.248 4.660 -0.001 0.000 0.324 565 W C 1.035 177.584 176.519 0.049 0.000 1.387 565 W CA -0.304 57.039 57.345 -0.004 0.000 1.250 565 W CB 0.232 29.675 29.460 -0.027 0.000 1.257 565 W HN 0.148 nan 8.180 nan 0.000 0.554 566 I N 6.361 126.988 120.570 0.094 0.000 2.441 566 I HA 0.169 4.316 4.170 -0.037 0.000 0.287 566 I C 0.447 176.683 176.117 0.199 0.000 1.049 566 I CA -0.213 61.037 61.300 -0.083 0.000 1.381 566 I CB 0.369 38.194 38.000 -0.291 0.000 1.409 566 I HN 0.404 nan 8.210 nan 0.000 0.523 567 H N 4.469 123.492 119.070 -0.077 0.000 3.079 567 H HA 0.812 5.351 4.556 -0.029 0.000 0.356 567 H C -1.853 173.237 175.328 -0.398 0.000 1.221 567 H CA -1.172 54.845 56.048 -0.052 0.000 1.185 567 H CB 1.186 30.947 29.762 -0.003 0.000 1.882 567 H HN 0.625 nan 8.280 nan 0.000 0.543 568 A N 1.699 124.230 122.820 -0.482 0.000 2.386 568 A HA 0.753 5.051 4.320 -0.037 0.000 0.308 568 A C -0.708 176.716 177.584 -0.267 0.000 1.128 568 A CA -0.301 51.355 52.037 -0.636 0.000 0.789 568 A CB 1.996 20.273 19.000 -1.204 0.000 1.325 568 A HN 1.036 nan 8.150 nan 0.000 0.437 569 V N 1.020 120.727 119.914 -0.345 0.000 2.851 569 V HA 0.734 4.831 4.120 -0.037 0.000 0.307 569 V C -1.860 174.239 176.094 0.008 0.000 1.129 569 V CA -0.629 61.495 62.300 -0.292 0.000 0.932 569 V CB 1.584 32.849 31.823 -0.931 0.000 1.024 569 V HN 1.261 nan 8.190 nan 0.000 0.426 570 L N 5.037 126.439 121.223 0.299 0.000 2.325 570 L HA 0.846 5.164 4.340 -0.037 0.000 0.278 570 L C 0.186 177.187 176.870 0.219 0.000 1.023 570 L CA 0.455 55.549 54.840 0.424 0.000 0.811 570 L CB 2.260 44.719 42.059 0.667 0.000 1.249 570 L HN 0.844 nan 8.230 nan 0.000 0.431 571 T N 6.343 121.014 114.554 0.195 0.000 3.042 571 T HA 0.326 4.654 4.350 -0.037 0.000 0.356 571 T C -2.107 172.671 174.700 0.130 0.000 1.233 571 T CA -0.833 61.352 62.100 0.141 0.000 1.038 571 T CB 0.936 69.874 68.868 0.116 0.000 1.089 571 T HN 0.505 nan 8.240 nan 0.000 0.531 572 P HA 0.038 nan 4.420 nan 0.000 0.221 572 P C 0.073 177.409 177.300 0.060 0.000 1.150 572 P CA 0.507 63.659 63.100 0.087 0.000 0.800 572 P CB 0.372 32.117 31.700 0.074 0.000 0.787 573 V N -0.415 119.538 119.914 0.065 0.000 2.971 573 V HA 0.201 4.299 4.120 -0.037 0.000 0.309 573 V C -0.686 175.447 176.094 0.065 0.000 1.130 573 V CA -1.038 61.289 62.300 0.046 0.000 0.964 573 V CB 2.117 33.966 31.823 0.044 0.000 1.029 573 V HN -0.240 nan 8.190 nan 0.000 0.427 574 D N 2.342 122.763 120.400 0.035 0.000 2.583 574 D HA 0.264 4.881 4.640 -0.037 0.000 0.232 574 D C -0.025 176.401 176.300 0.210 0.000 1.128 574 D CA 0.997 55.063 54.000 0.109 0.000 0.859 574 D CB 0.514 41.268 40.800 -0.076 0.000 1.169 574 D HN 0.548 nan 8.370 nan 0.000 0.481 575 S N 0.878 116.738 115.700 0.267 0.000 2.564 575 S HA 0.655 5.103 4.470 -0.037 0.000 0.274 575 S C -1.255 173.369 174.600 0.041 0.000 1.124 575 S CA -0.782 57.500 58.200 0.137 0.000 0.869 575 S CB 1.999 65.255 63.200 0.093 0.000 1.105 575 S HN 0.320 nan 8.310 nan 0.000 0.472 576 L N 2.621 123.839 121.223 -0.009 0.000 2.439 576 L HA 0.803 5.121 4.340 -0.037 0.000 0.270 576 L C -1.617 175.177 176.870 -0.126 0.000 0.972 576 L CA -0.344 54.432 54.840 -0.108 0.000 0.836 576 L CB 1.458 43.508 42.059 -0.015 0.000 1.255 576 L HN 0.510 nan 8.230 nan 0.000 0.404 577 V N 4.940 124.686 119.914 -0.281 0.000 2.789 577 V HA 0.553 4.651 4.120 -0.037 0.000 0.311 577 V C -0.960 174.890 176.094 -0.407 0.000 1.073 577 V CA -0.514 61.606 62.300 -0.299 0.000 0.921 577 V CB 2.070 33.620 31.823 -0.456 0.000 1.009 577 V HN 0.520 nan 8.190 nan 0.000 0.426 578 F N 1.940 121.871 119.950 -0.032 0.000 2.467 578 F HA 0.866 5.367 4.527 -0.042 0.000 0.336 578 F C 0.722 176.533 175.800 0.019 0.000 1.123 578 F CA -0.150 57.907 58.000 0.094 0.000 0.964 578 F CB 2.232 41.347 39.000 0.193 0.000 1.136 578 F HN 0.674 nan 8.300 nan 0.000 0.447 579 G N 0.523 109.375 108.800 0.088 0.000 2.721 579 G HA2 0.729 4.667 3.960 -0.037 0.000 0.296 579 G HA3 0.729 4.667 3.960 -0.037 0.000 0.296 579 G C -1.343 173.268 174.900 -0.483 0.000 1.383 579 G CA -0.672 44.196 45.100 -0.388 0.000 0.788 579 G HN 0.921 nan 8.290 nan 0.000 0.500 580 G N -0.924 107.395 108.800 -0.801 0.000 2.632 580 G HA2 0.518 4.456 3.960 -0.037 0.000 0.292 580 G HA3 0.518 4.456 3.960 -0.037 0.000 0.292 580 G C -1.844 173.191 174.900 0.226 0.000 1.465 580 G CA -0.837 44.204 45.100 -0.099 0.000 0.824 580 G HN 0.644 nan 8.290 nan 0.000 0.509 581 N N -0.757 118.210 118.700 0.445 0.000 2.370 581 N HA 0.846 5.563 4.740 -0.037 0.000 0.303 581 N C -0.851 175.043 175.510 0.640 0.000 1.103 581 N CA -0.503 52.842 53.050 0.491 0.000 0.848 581 N CB 1.920 40.747 38.487 0.567 0.000 1.235 581 N HN 0.635 nan 8.380 nan 0.000 0.496 582 F N -1.346 118.856 119.950 0.420 0.000 2.668 582 F HA 0.621 5.122 4.527 -0.043 0.000 0.309 582 F C -1.930 174.106 175.800 0.395 0.000 1.117 582 F CA -1.267 56.970 58.000 0.395 0.000 0.951 582 F CB 1.105 40.285 39.000 0.300 0.000 1.323 582 F HN 0.089 nan 8.300 nan 0.000 0.451 583 L N 2.298 123.773 121.223 0.419 0.000 2.331 583 L HA 0.739 5.056 4.340 -0.037 0.000 0.275 583 L C -0.879 176.209 176.870 0.364 0.000 1.022 583 L CA -0.849 54.115 54.840 0.207 0.000 0.812 583 L CB 2.008 44.031 42.059 -0.059 0.000 1.257 583 L HN 0.992 nan 8.230 nan 0.000 0.435 584 H N -0.187 118.975 119.070 0.154 0.000 3.012 584 H HA 0.353 4.887 4.556 -0.037 0.000 0.367 584 H C -0.119 175.259 175.328 0.084 0.000 1.211 584 H CA -1.024 55.133 56.048 0.182 0.000 1.139 584 H CB 1.071 31.071 29.762 0.397 0.000 1.838 584 H HN 0.211 nan 8.280 nan 0.000 0.550 585 L N 1.987 123.249 121.223 0.065 0.000 2.079 585 L HA -0.006 4.312 4.340 -0.037 0.000 0.210 585 L C 2.527 179.398 176.870 0.002 0.000 1.081 585 L CA 2.377 57.208 54.840 -0.015 0.000 0.752 585 L CB -1.083 41.011 42.059 0.057 0.000 0.896 585 L HN 1.085 nan 8.230 nan 0.000 0.433 586 G N -1.305 107.583 108.800 0.146 0.000 2.470 586 G HA2 -0.250 3.688 3.960 -0.037 0.000 0.220 586 G HA3 -0.250 3.688 3.960 -0.037 0.000 0.220 586 G C 1.214 176.129 174.900 0.024 0.000 1.121 586 G CA 0.603 45.815 45.100 0.187 0.000 0.766 586 G HN 0.391 nan 8.290 nan 0.000 0.553 587 N N -0.370 118.144 118.700 -0.309 0.000 2.338 587 N HA 0.167 4.885 4.740 -0.037 0.000 0.251 587 N C 1.376 176.777 175.510 -0.181 0.000 1.199 587 N CA -0.391 52.511 53.050 -0.247 0.000 0.879 587 N CB 0.771 39.038 38.487 -0.366 0.000 1.159 587 N HN 0.168 nan 8.380 nan 0.000 0.514 588 L N 1.075 122.212 121.223 -0.143 0.000 2.042 588 L HA -0.113 4.205 4.340 -0.037 0.000 0.210 588 L C 1.693 178.519 176.870 -0.073 0.000 1.076 588 L CA 1.977 56.753 54.840 -0.107 0.000 0.749 588 L CB -0.153 41.843 42.059 -0.105 0.000 0.893 588 L HN 0.185 nan 8.230 nan 0.000 0.432 589 E N -1.171 118.995 120.200 -0.057 0.000 2.051 589 E HA -0.290 4.038 4.350 -0.037 0.000 0.192 589 E C 2.123 178.707 176.600 -0.026 0.000 0.991 589 E CA 1.572 57.949 56.400 -0.039 0.000 0.799 589 E CB -0.377 29.312 29.700 -0.018 0.000 0.748 589 E HN 0.417 nan 8.360 nan 0.000 0.449 590 M N 1.309 120.902 119.600 -0.012 0.000 2.117 590 M HA -0.187 4.271 4.480 -0.037 0.000 0.262 590 M C 1.915 178.210 176.300 -0.009 0.000 1.065 590 M CA 1.752 57.060 55.300 0.014 0.000 1.114 590 M CB -0.082 32.537 32.600 0.032 0.000 1.361 590 M HN -0.027 nan 8.290 nan 0.000 0.408 591 Q N -0.976 118.814 119.800 -0.016 0.000 2.096 591 Q HA -0.191 4.127 4.340 -0.037 0.000 0.204 591 Q C 1.947 177.962 176.000 0.025 0.000 0.982 591 Q CA 1.819 57.639 55.803 0.028 0.000 0.850 591 Q CB -0.295 28.476 28.738 0.055 0.000 0.901 591 Q HN 0.441 nan 8.270 nan 0.000 0.422 592 M N -0.014 119.568 119.600 -0.031 0.000 2.175 592 M HA -0.098 4.360 4.480 -0.037 0.000 0.264 592 M C 2.088 178.109 176.300 -0.465 0.000 1.063 592 M CA 1.298 56.508 55.300 -0.150 0.000 1.119 592 M CB -0.766 31.746 32.600 -0.146 0.000 1.377 592 M HN 0.062 nan 8.290 nan 0.000 0.415 593 R N 0.719 121.067 120.500 -0.253 0.000 2.091 593 R HA -0.072 4.246 4.340 -0.037 0.000 0.238 593 R C 1.898 178.029 176.300 -0.281 0.000 1.136 593 R CA 1.569 57.549 56.100 -0.199 0.000 0.959 593 R CB -0.976 29.294 30.300 -0.049 0.000 0.856 593 R HN 0.230 nan 8.270 nan 0.000 0.437 594 V N 0.142 119.913 119.914 -0.239 0.000 2.453 594 V HA -0.182 3.916 4.120 -0.037 0.000 0.247 594 V C 1.913 177.922 176.094 -0.140 0.000 1.048 594 V CA 1.647 63.806 62.300 -0.236 0.000 1.049 594 V CB -0.821 30.935 31.823 -0.113 0.000 0.672 594 V HN 0.311 nan 8.190 nan 0.000 0.457 595 Y N 1.358 121.462 120.300 -0.325 0.000 2.128 595 Y HA -0.278 4.249 4.550 -0.038 0.000 0.284 595 Y C 2.768 178.565 175.900 -0.171 0.000 1.154 595 Y CA 1.983 59.861 58.100 -0.369 0.000 1.149 595 Y CB -0.555 37.625 38.460 -0.467 0.000 0.976 595 Y HN 0.397 nan 8.280 nan 0.000 0.505 596 H N -0.891 118.102 119.070 -0.128 0.000 2.353 596 H HA -0.148 4.386 4.556 -0.036 0.000 0.300 596 H C 2.277 177.487 175.328 -0.197 0.000 1.090 596 H CA 1.527 57.465 56.048 -0.183 0.000 1.327 596 H CB -0.995 28.712 29.762 -0.092 0.000 1.383 596 H HN 0.407 nan 8.280 nan 0.000 0.508 597 L N 1.518 122.686 121.223 -0.091 0.000 2.012 597 L HA -0.151 4.167 4.340 -0.037 0.000 0.210 597 L C 2.085 178.911 176.870 -0.073 0.000 1.073 597 L CA 1.729 56.493 54.840 -0.126 0.000 0.748 597 L CB -0.575 41.321 42.059 -0.273 0.000 0.891 597 L HN 0.165 nan 8.230 nan 0.000 0.431 598 E N -0.444 119.722 120.200 -0.058 0.000 2.058 598 E HA -0.244 4.084 4.350 -0.037 0.000 0.194 598 E C 1.934 178.465 176.600 -0.115 0.000 0.997 598 E CA 1.442 57.851 56.400 0.015 0.000 0.801 598 E CB -0.278 29.487 29.700 0.107 0.000 0.746 598 E HN 0.551 nan 8.360 nan 0.000 0.450 599 N N 0.730 119.281 118.700 -0.248 0.000 2.104 599 N HA -0.153 4.565 4.740 -0.037 0.000 0.190 599 N C 1.697 177.105 175.510 -0.171 0.000 1.024 599 N CA 1.366 54.246 53.050 -0.283 0.000 0.853 599 N CB -0.488 37.772 38.487 -0.379 0.000 1.008 599 N HN 0.164 nan 8.380 nan 0.000 0.424 600 A N 1.259 124.003 122.820 -0.125 0.000 1.858 600 A HA -0.086 4.212 4.320 -0.037 0.000 0.216 600 A C 2.358 179.894 177.584 -0.081 0.000 1.190 600 A CA 1.082 53.064 52.037 -0.091 0.000 0.617 600 A CB -0.799 18.159 19.000 -0.071 0.000 0.827 600 A HN 0.228 nan 8.150 nan 0.000 0.443 601 I N -0.820 119.708 120.570 -0.070 0.000 2.208 601 I HA -0.285 3.863 4.170 -0.037 0.000 0.245 601 I C 2.732 178.815 176.117 -0.056 0.000 1.097 601 I CA 1.378 62.641 61.300 -0.062 0.000 1.363 601 I CB -0.329 37.647 38.000 -0.040 0.000 1.051 601 I HN 0.283 nan 8.210 nan 0.000 0.413 602 R N 0.800 121.261 120.500 -0.066 0.000 2.148 602 R HA -0.143 4.175 4.340 -0.037 0.000 0.227 602 R C 2.163 178.413 176.300 -0.084 0.000 1.103 602 R CA 0.971 57.022 56.100 -0.082 0.000 0.983 602 R CB -0.267 29.928 30.300 -0.175 0.000 0.874 602 R HN 0.380 nan 8.270 nan 0.000 0.451 603 K N 0.210 120.557 120.400 -0.089 0.000 2.281 603 K HA -0.182 4.116 4.320 -0.037 0.000 0.203 603 K C 1.578 178.142 176.600 -0.060 0.000 1.046 603 K CA 1.252 57.494 56.287 -0.075 0.000 0.938 603 K CB 0.095 32.550 32.500 -0.074 0.000 0.737 603 K HN 0.124 nan 8.250 nan 0.000 0.458 604 E N 0.432 120.596 120.200 -0.060 0.000 2.066 604 E HA 0.048 4.376 4.350 -0.037 0.000 0.207 604 E C 0.274 176.844 176.600 -0.050 0.000 0.937 604 E CA 0.071 56.438 56.400 -0.055 0.000 0.906 604 E CB 0.042 29.704 29.700 -0.063 0.000 0.986 604 E HN 0.180 nan 8.360 nan 0.000 0.490 605 I N -0.195 120.343 120.570 -0.053 0.000 2.938 605 I HA 0.193 4.341 4.170 -0.037 0.000 0.285 605 I C -0.499 175.599 176.117 -0.031 0.000 1.182 605 I CA -0.123 61.149 61.300 -0.047 0.000 1.388 605 I CB 0.726 38.690 38.000 -0.060 0.000 1.390 605 I HN -0.009 nan 8.210 nan 0.000 0.600 606 R N 3.697 124.184 120.500 -0.023 0.000 2.294 606 R HA 0.605 4.923 4.340 -0.037 0.000 0.319 606 R C -0.358 175.955 176.300 0.021 0.000 0.984 606 R CA -0.561 55.536 56.100 -0.005 0.000 0.861 606 R CB 1.390 31.686 30.300 -0.006 0.000 1.104 606 R HN 0.845 nan 8.270 nan 0.000 0.451 607 S N 1.272 117.014 115.700 0.071 0.000 2.751 607 S HA 0.337 4.785 4.470 -0.037 0.000 0.310 607 S C -0.879 173.849 174.600 0.213 0.000 1.128 607 S CA -0.820 57.472 58.200 0.153 0.000 0.931 607 S CB 1.245 64.616 63.200 0.284 0.000 1.177 607 S HN 0.527 nan 8.310 nan 0.000 0.530 608 E N 1.036 121.443 120.200 0.345 0.000 2.231 608 E HA 0.235 4.562 4.350 -0.037 0.000 0.277 608 E C 0.522 177.341 176.600 0.364 0.000 0.999 608 E CA -0.469 56.115 56.400 0.308 0.000 0.827 608 E CB 1.074 30.961 29.700 0.311 0.000 1.101 608 E HN 0.607 nan 8.360 nan 0.000 0.393 609 E N 2.390 122.706 120.200 0.194 0.000 2.130 609 E HA -0.268 4.060 4.350 -0.037 0.000 0.196 609 E C 1.639 178.332 176.600 0.156 0.000 0.998 609 E CA 1.424 57.934 56.400 0.183 0.000 0.806 609 E CB -0.099 29.634 29.700 0.056 0.000 0.738 609 E HN 0.456 nan 8.360 nan 0.000 0.459 610 K N 0.342 120.707 120.400 -0.058 0.000 2.515 610 K HA -0.077 4.221 4.320 -0.037 0.000 0.196 610 K C 1.124 177.495 176.600 -0.381 0.000 1.038 610 K CA 0.917 57.042 56.287 -0.270 0.000 0.967 610 K CB -0.157 32.087 32.500 -0.425 0.000 0.780 610 K HN 0.070 nan 8.250 nan 0.000 0.483 611 F N 0.199 120.167 119.950 0.030 0.000 2.660 611 F HA 0.269 4.773 4.527 -0.038 0.000 0.302 611 F C -0.027 175.624 175.800 -0.248 0.000 1.103 611 F CA -0.705 57.233 58.000 -0.103 0.000 1.340 611 F CB 0.138 38.988 39.000 -0.250 0.000 1.048 611 F HN -0.123 nan 8.300 nan 0.000 0.551 612 Y N -1.693 118.729 120.300 0.203 0.000 2.630 612 Y HA 0.348 4.877 4.550 -0.035 0.000 0.337 612 Y C -0.350 175.455 175.900 -0.158 0.000 1.051 612 Y CA -2.125 56.074 58.100 0.165 0.000 1.121 612 Y CB 0.712 39.253 38.460 0.135 0.000 1.299 612 Y HN -0.215 nan 8.280 nan 0.000 0.498 613 F N 4.503 124.432 119.950 -0.035 0.000 2.541 613 F HA 0.269 4.772 4.527 -0.039 0.000 0.378 613 F C -2.146 173.627 175.800 -0.044 0.000 1.068 613 F CA -1.892 55.973 58.000 -0.226 0.000 1.199 613 F CB 0.433 39.514 39.000 0.136 0.000 1.091 613 F HN 0.171 nan 8.300 nan 0.000 0.555 614 P HA 0.072 nan 4.420 nan 0.000 0.271 614 P C -0.708 176.678 177.300 0.144 0.000 1.220 614 P CA 0.149 63.194 63.100 -0.093 0.000 0.768 614 P CB 0.440 31.970 31.700 -0.283 0.000 0.848 615 N N 1.023 119.826 118.700 0.171 0.000 2.735 615 N HA -0.238 4.480 4.740 -0.037 0.000 0.248 615 N C 0.468 176.165 175.510 0.312 0.000 1.083 615 N CA 0.417 53.590 53.050 0.206 0.000 0.703 615 N CB -1.778 36.803 38.487 0.157 0.000 1.005 615 N HN 0.437 nan 8.380 nan 0.000 0.550 616 F N 1.237 121.310 119.950 0.205 0.000 2.065 616 F HA -0.222 4.282 4.527 -0.038 0.000 0.298 616 F C 2.164 178.013 175.800 0.081 0.000 1.112 616 F CA 2.113 60.179 58.000 0.109 0.000 1.212 616 F CB 0.080 39.008 39.000 -0.121 0.000 0.975 616 F HN 0.191 nan 8.300 nan 0.000 0.476 617 E N -0.041 120.195 120.200 0.060 0.000 2.047 617 E HA -0.231 4.097 4.350 -0.037 0.000 0.191 617 E C 2.131 178.917 176.600 0.309 0.000 0.987 617 E CA 1.346 57.683 56.400 -0.106 0.000 0.799 617 E CB -0.548 28.940 29.700 -0.354 0.000 0.752 617 E HN 0.422 nan 8.360 nan 0.000 0.449 618 L N 1.633 123.048 121.223 0.319 0.000 2.042 618 L HA -0.163 4.155 4.340 -0.037 0.000 0.210 618 L C 2.245 179.324 176.870 0.348 0.000 1.076 618 L CA 1.340 56.413 54.840 0.388 0.000 0.749 618 L CB -0.454 41.760 42.059 0.257 0.000 0.893 618 L HN 0.154 nan 8.230 nan 0.000 0.432 619 L N -1.257 120.123 121.223 0.260 0.000 2.081 619 L HA -0.307 4.011 4.340 -0.037 0.000 0.212 619 L C 2.356 179.250 176.870 0.040 0.000 1.080 619 L CA 1.794 56.741 54.840 0.179 0.000 0.754 619 L CB -0.402 41.701 42.059 0.072 0.000 0.893 619 L HN 0.434 nan 8.230 nan 0.000 0.433 620 H N -1.939 117.135 119.070 0.005 0.000 2.395 620 H HA -0.124 4.410 4.556 -0.038 0.000 0.299 620 H C 1.710 177.032 175.328 -0.010 0.000 1.070 620 H CA 2.292 58.301 56.048 -0.065 0.000 1.356 620 H CB -0.286 29.377 29.762 -0.165 0.000 1.401 620 H HN 0.439 nan 8.280 nan 0.000 0.524 621 W N 0.040 121.489 121.300 0.249 0.000 2.335 621 W HA -0.201 4.438 4.660 -0.036 0.000 0.311 621 W C 2.079 178.653 176.519 0.091 0.000 1.213 621 W CA 0.602 58.045 57.345 0.163 0.000 1.274 621 W CB -0.103 29.448 29.460 0.151 0.000 1.148 621 W HN 0.151 nan 8.180 nan 0.000 0.498 622 M N -1.532 118.242 119.600 0.290 0.000 2.175 622 M HA -0.184 4.274 4.480 -0.037 0.000 0.264 622 M C 1.870 178.199 176.300 0.047 0.000 1.063 622 M CA 1.395 56.760 55.300 0.108 0.000 1.119 622 M CB -1.784 30.821 32.600 0.007 0.000 1.377 622 M HN 0.142 nan 8.290 nan 0.000 0.415 623 Y N 0.420 120.700 120.300 -0.034 0.000 2.200 623 Y HA -0.252 4.276 4.550 -0.036 0.000 0.290 623 Y C 2.588 178.464 175.900 -0.041 0.000 1.137 623 Y CA 1.884 59.943 58.100 -0.068 0.000 1.163 623 Y CB -0.175 38.209 38.460 -0.127 0.000 0.988 623 Y HN 0.164 nan 8.280 nan 0.000 0.518 624 M N 0.307 120.004 119.600 0.162 0.000 2.086 624 M HA -0.175 4.283 4.480 -0.037 0.000 0.261 624 M C 2.283 178.610 176.300 0.045 0.000 1.067 624 M CA 1.758 57.109 55.300 0.085 0.000 1.116 624 M CB -0.551 32.061 32.600 0.021 0.000 1.348 624 M HN 0.107 nan 8.290 nan 0.000 0.407 625 R N -0.367 120.176 120.500 0.071 0.000 2.066 625 R HA -0.107 4.211 4.340 -0.037 0.000 0.232 625 R C 1.467 177.750 176.300 -0.028 0.000 1.131 625 R CA 1.797 57.927 56.100 0.049 0.000 0.955 625 R CB -0.375 29.975 30.300 0.085 0.000 0.851 625 R HN 0.446 nan 8.270 nan 0.000 0.432 626 N N -0.519 118.127 118.700 -0.090 0.000 2.395 626 N HA -0.035 4.683 4.740 -0.037 0.000 0.175 626 N C 1.481 176.870 175.510 -0.202 0.000 1.029 626 N CA 0.682 53.644 53.050 -0.148 0.000 0.897 626 N CB 0.369 38.739 38.487 -0.196 0.000 0.991 626 N HN 0.050 nan 8.380 nan 0.000 0.441 627 V N -0.249 119.492 119.914 -0.288 0.000 2.939 627 V HA 0.103 4.200 4.120 -0.037 0.000 0.228 627 V C 1.824 177.817 176.094 -0.169 0.000 1.162 627 V CA 0.221 62.309 62.300 -0.352 0.000 1.222 627 V CB -0.282 31.020 31.823 -0.868 0.000 1.053 627 V HN -0.002 nan 8.190 nan 0.000 0.504 628 L N -0.017 121.144 121.223 -0.104 0.000 2.056 628 L HA -0.030 4.288 4.340 -0.037 0.000 0.207 628 L C 2.229 179.117 176.870 0.029 0.000 1.078 628 L CA 1.594 56.446 54.840 0.021 0.000 0.749 628 L CB -1.043 41.068 42.059 0.087 0.000 0.901 628 L HN 0.226 nan 8.230 nan 0.000 0.433 629 L N -0.522 120.710 121.223 0.016 0.000 2.012 629 L HA -0.280 4.038 4.340 -0.037 0.000 0.210 629 L C 2.595 179.477 176.870 0.020 0.000 1.073 629 L CA 1.706 56.564 54.840 0.030 0.000 0.748 629 L CB -0.228 41.849 42.059 0.029 0.000 0.891 629 L HN 0.444 nan 8.230 nan 0.000 0.431 630 E N -0.010 120.186 120.200 -0.007 0.000 2.085 630 E HA -0.286 4.042 4.350 -0.037 0.000 0.194 630 E C 2.115 178.716 176.600 0.002 0.000 0.994 630 E CA 1.519 57.913 56.400 -0.012 0.000 0.801 630 E CB 0.099 29.777 29.700 -0.038 0.000 0.743 630 E HN 0.464 nan 8.360 nan 0.000 0.453 631 K N -0.031 120.374 120.400 0.009 0.000 2.103 631 K HA -0.070 4.228 4.320 -0.037 0.000 0.204 631 K C 2.195 178.824 176.600 0.048 0.000 1.052 631 K CA 1.132 57.435 56.287 0.028 0.000 0.945 631 K CB -0.031 32.494 32.500 0.040 0.000 0.722 631 K HN 0.223 nan 8.250 nan 0.000 0.443 632 I N 0.803 121.417 120.570 0.074 0.000 2.439 632 I HA -0.213 3.935 4.170 -0.037 0.000 0.251 632 I C 2.012 178.160 176.117 0.053 0.000 1.139 632 I CA 1.074 62.431 61.300 0.095 0.000 1.438 632 I CB -0.324 37.771 38.000 0.158 0.000 1.085 632 I HN 0.138 nan 8.210 nan 0.000 0.427 633 T N 0.095 114.672 114.554 0.040 0.000 2.777 633 T HA -0.144 4.184 4.350 -0.037 0.000 0.266 633 T C 1.755 176.462 174.700 0.011 0.000 1.040 633 T CA 1.268 63.382 62.100 0.024 0.000 1.141 633 T CB -0.192 68.687 68.868 0.019 0.000 0.868 633 T HN 0.384 nan 8.240 nan 0.000 0.444 634 E N 1.056 121.261 120.200 0.008 0.000 2.106 634 E HA -0.010 4.318 4.350 -0.037 0.000 0.192 634 E C 2.549 179.147 176.600 -0.003 0.000 0.984 634 E CA 0.866 57.267 56.400 0.001 0.000 0.806 634 E CB -0.205 29.494 29.700 -0.000 0.000 0.750 634 E HN 0.458 nan 8.360 nan 0.000 0.458 635 A N 1.716 124.535 122.820 -0.002 0.000 1.902 635 A HA -0.223 4.075 4.320 -0.037 0.000 0.217 635 A C 1.897 179.465 177.584 -0.028 0.000 1.181 635 A CA 1.531 53.557 52.037 -0.017 0.000 0.623 635 A CB -0.475 18.512 19.000 -0.021 0.000 0.818 635 A HN 0.130 nan 8.150 nan 0.000 0.443 636 N N -0.274 118.414 118.700 -0.020 0.000 2.223 636 N HA -0.141 4.577 4.740 -0.037 0.000 0.185 636 N C 1.789 177.288 175.510 -0.018 0.000 1.016 636 N CA 1.391 54.427 53.050 -0.023 0.000 0.863 636 N CB -0.397 38.087 38.487 -0.006 0.000 0.983 636 N HN 0.665 nan 8.380 nan 0.000 0.429 637 Q N -0.052 119.741 119.800 -0.012 0.000 2.364 637 Q HA -0.028 4.290 4.340 -0.037 0.000 0.207 637 Q C 0.226 176.217 176.000 -0.014 0.000 0.970 637 Q CA 0.872 56.669 55.803 -0.010 0.000 0.888 637 Q CB 0.237 28.971 28.738 -0.006 0.000 0.951 637 Q HN 0.449 nan 8.270 nan 0.000 0.469 638 E N -1.782 118.407 120.200 -0.019 0.000 3.029 638 E HA 0.276 4.604 4.350 -0.037 0.000 0.249 638 E C 0.906 177.489 176.600 -0.030 0.000 1.089 638 E CA 0.026 56.413 56.400 -0.022 0.000 1.089 638 E CB 0.146 29.834 29.700 -0.021 0.000 1.428 638 E HN 0.107 nan 8.360 nan 0.000 0.555 639 G N -0.506 108.275 108.800 -0.032 0.000 2.777 639 G HA2 -0.066 3.872 3.960 -0.037 0.000 0.211 639 G HA3 -0.066 3.872 3.960 -0.037 0.000 0.211 639 G C -0.042 174.824 174.900 -0.056 0.000 1.149 639 G CA -0.168 44.908 45.100 -0.041 0.000 0.785 639 G HN 0.274 nan 8.290 nan 0.000 0.536 640 S N 1.760 117.429 115.700 -0.052 0.000 3.480 640 S HA -0.045 4.403 4.470 -0.037 0.000 0.411 640 S C 0.064 174.604 174.600 -0.100 0.000 1.164 640 S CA 0.179 58.341 58.200 -0.062 0.000 1.084 640 S CB 0.289 63.460 63.200 -0.048 0.000 0.759 640 S HN 0.415 nan 8.310 nan 0.000 0.515 641 D N 2.905 123.240 120.400 -0.108 0.000 2.358 641 D HA 0.117 4.735 4.640 -0.037 0.000 0.258 641 D C 0.981 177.184 176.300 -0.161 0.000 1.223 641 D CA -0.064 53.839 54.000 -0.161 0.000 0.886 641 D CB 0.484 41.206 40.800 -0.131 0.000 1.120 641 D HN 0.458 nan 8.370 nan 0.000 0.482 642 M N 2.985 122.440 119.600 -0.242 0.000 2.296 642 M HA -0.122 4.336 4.480 -0.037 0.000 0.265 642 M C 1.712 177.953 176.300 -0.098 0.000 1.064 642 M CA 1.011 56.215 55.300 -0.160 0.000 1.109 642 M CB 0.061 32.559 32.600 -0.170 0.000 1.396 642 M HN 0.301 nan 8.290 nan 0.000 0.430 643 R N 0.116 120.524 120.500 -0.153 0.000 2.303 643 R HA -0.122 4.196 4.340 -0.037 0.000 0.225 643 R C 1.829 178.118 176.300 -0.018 0.000 1.114 643 R CA 0.731 56.800 56.100 -0.051 0.000 1.007 643 R CB -0.241 30.020 30.300 -0.064 0.000 0.861 643 R HN 0.359 nan 8.270 nan 0.000 0.471 644 E N 0.350 120.530 120.200 -0.034 0.000 2.014 644 E HA -0.075 4.253 4.350 -0.037 0.000 0.190 644 E C 1.474 178.075 176.600 0.001 0.000 0.980 644 E CA 1.044 57.434 56.400 -0.017 0.000 0.807 644 E CB 0.038 29.722 29.700 -0.027 0.000 0.770 644 E HN 0.226 nan 8.360 nan 0.000 0.451 645 Q N -0.082 119.719 119.800 0.002 0.000 2.194 645 Q HA 0.169 4.487 4.340 -0.037 0.000 0.214 645 Q C -0.074 175.945 176.000 0.033 0.000 0.838 645 Q CA 0.163 55.975 55.803 0.016 0.000 0.972 645 Q CB 1.176 29.920 28.738 0.010 0.000 1.131 645 Q HN 0.352 nan 8.270 nan 0.000 0.498 646 E N -0.336 119.890 120.200 0.044 0.000 3.586 646 E HA 0.047 4.375 4.350 -0.037 0.000 0.175 646 E C 0.635 177.310 176.600 0.124 0.000 0.980 646 E CA -0.030 56.417 56.400 0.078 0.000 1.391 646 E CB 0.677 30.424 29.700 0.078 0.000 1.101 646 E HN -0.051 nan 8.360 nan 0.000 0.440 647 K N 1.977 122.444 120.400 0.113 0.000 2.074 647 K HA -0.247 4.050 4.320 -0.037 0.000 0.209 647 K C 1.597 178.312 176.600 0.193 0.000 1.048 647 K CA 2.549 58.935 56.287 0.167 0.000 0.926 647 K CB -0.130 32.441 32.500 0.118 0.000 0.713 647 K HN 0.346 nan 8.250 nan 0.000 0.444 648 N N -0.126 118.656 118.700 0.136 0.000 2.120 648 N HA -0.163 4.555 4.740 -0.037 0.000 0.188 648 N C 1.549 177.133 175.510 0.124 0.000 1.024 648 N CA 1.299 54.419 53.050 0.117 0.000 0.852 648 N CB -0.233 38.317 38.487 0.105 0.000 1.003 648 N HN 0.052 nan 8.380 nan 0.000 0.424 649 I N 0.433 121.093 120.570 0.150 0.000 2.226 649 I HA -0.228 3.920 4.170 -0.037 0.000 0.245 649 I C 2.217 178.445 176.117 0.184 0.000 1.100 649 I CA 1.136 62.530 61.300 0.157 0.000 1.374 649 I CB -1.450 36.644 38.000 0.157 0.000 1.057 649 I HN 0.545 nan 8.210 nan 0.000 0.413 650 W N 2.543 123.861 121.300 0.029 0.000 2.381 650 W HA -0.227 4.410 4.660 -0.037 0.000 0.301 650 W C 2.379 178.906 176.519 0.012 0.000 1.205 650 W CA 2.189 59.545 57.345 0.018 0.000 1.285 650 W CB -0.215 29.253 29.460 0.014 0.000 1.133 650 W HN 0.241 nan 8.180 nan 0.000 0.521 651 T N -0.078 114.422 114.554 -0.091 0.000 2.821 651 T HA -0.048 4.280 4.350 -0.037 0.000 0.267 651 T C 2.105 176.691 174.700 -0.190 0.000 1.046 651 T CA 1.509 63.479 62.100 -0.216 0.000 1.139 651 T CB -0.924 67.916 68.868 -0.045 0.000 0.871 651 T HN 0.137 nan 8.240 nan 0.000 0.454 652 A N 1.981 124.747 122.820 -0.091 0.000 1.902 652 A HA -0.051 4.246 4.320 -0.037 0.000 0.217 652 A C 2.690 180.195 177.584 -0.131 0.000 1.181 652 A CA 1.898 53.886 52.037 -0.082 0.000 0.623 652 A CB -1.137 17.857 19.000 -0.011 0.000 0.818 652 A HN 0.490 nan 8.150 nan 0.000 0.443 653 S N -0.066 115.550 115.700 -0.140 0.000 2.359 653 S HA -0.254 4.194 4.470 -0.037 0.000 0.224 653 S C 2.123 176.554 174.600 -0.282 0.000 1.035 653 S CA 1.745 59.843 58.200 -0.170 0.000 1.018 653 S CB -0.423 62.698 63.200 -0.131 0.000 0.876 653 S HN 0.717 nan 8.310 nan 0.000 0.448 654 Q N 0.222 119.761 119.800 -0.434 0.000 2.084 654 Q HA -0.046 4.272 4.340 -0.037 0.000 0.202 654 Q C 2.207 178.038 176.000 -0.281 0.000 0.978 654 Q CA 1.220 56.771 55.803 -0.420 0.000 0.844 654 Q CB -0.385 28.029 28.738 -0.541 0.000 0.898 654 Q HN 0.515 nan 8.270 nan 0.000 0.426 655 I N 0.329 120.754 120.570 -0.242 0.000 2.202 655 I HA -0.289 3.859 4.170 -0.037 0.000 0.242 655 I C 2.542 178.520 176.117 -0.230 0.000 1.091 655 I CA 1.074 62.257 61.300 -0.195 0.000 1.368 655 I CB -0.152 37.759 38.000 -0.149 0.000 1.058 655 I HN 0.267 nan 8.210 nan 0.000 0.410 656 M N 0.529 119.986 119.600 -0.238 0.000 2.132 656 M HA -0.246 4.212 4.480 -0.037 0.000 0.263 656 M C 2.417 178.487 176.300 -0.383 0.000 1.065 656 M CA 1.744 56.863 55.300 -0.303 0.000 1.122 656 M CB -0.160 32.313 32.600 -0.212 0.000 1.365 656 M HN 0.074 nan 8.290 nan 0.000 0.411 657 K N 0.233 120.454 120.400 -0.299 0.000 2.009 657 K HA -0.201 4.097 4.320 -0.037 0.000 0.210 657 K C 1.774 178.199 176.600 -0.293 0.000 1.049 657 K CA 1.777 57.896 56.287 -0.281 0.000 0.929 657 K CB -0.270 32.106 32.500 -0.206 0.000 0.714 657 K HN 0.408 nan 8.250 nan 0.000 0.440 658 A N 1.190 123.857 122.820 -0.255 0.000 1.908 658 A HA -0.220 4.078 4.320 -0.037 0.000 0.218 658 A C 1.982 179.400 177.584 -0.278 0.000 1.181 658 A CA 2.070 53.979 52.037 -0.213 0.000 0.627 658 A CB -0.617 18.283 19.000 -0.166 0.000 0.818 658 A HN 0.580 nan 8.150 nan 0.000 0.445 659 E N -0.392 119.577 120.200 -0.385 0.000 2.150 659 E HA -0.111 4.216 4.350 -0.037 0.000 0.193 659 E C 1.862 177.853 176.600 -1.015 0.000 0.985 659 E CA 1.505 57.572 56.400 -0.554 0.000 0.814 659 E CB -0.347 29.015 29.700 -0.562 0.000 0.752 659 E HN 0.635 nan 8.360 nan 0.000 0.466 660 M N 0.044 119.072 119.600 -0.952 0.000 2.254 660 M HA -0.059 4.399 4.480 -0.037 0.000 0.265 660 M C 1.856 177.966 176.300 -0.315 0.000 1.066 660 M CA 0.934 55.700 55.300 -0.890 0.000 1.123 660 M CB 0.040 32.107 32.600 -0.887 0.000 1.388 660 M HN 0.010 nan 8.290 nan 0.000 0.425 661 E N 0.689 120.752 120.200 -0.229 0.000 2.085 661 E HA -0.191 4.137 4.350 -0.037 0.000 0.194 661 E C 2.020 178.624 176.600 0.006 0.000 0.994 661 E CA 1.378 57.742 56.400 -0.059 0.000 0.801 661 E CB -0.278 29.381 29.700 -0.070 0.000 0.743 661 E HN 0.546 nan 8.360 nan 0.000 0.453 662 R N -0.308 120.159 120.500 -0.054 0.000 2.096 662 R HA -0.134 4.184 4.340 -0.037 0.000 0.235 662 R C 2.287 178.738 176.300 0.252 0.000 1.127 662 R CA 1.337 57.471 56.100 0.057 0.000 0.968 662 R CB -0.232 30.083 30.300 0.024 0.000 0.861 662 R HN 0.242 nan 8.270 nan 0.000 0.440 663 W N 0.514 121.871 121.300 0.096 0.000 2.388 663 W HA -0.025 4.612 4.660 -0.038 0.000 0.294 663 W C 2.059 178.691 176.519 0.189 0.000 1.212 663 W CA 0.372 57.814 57.345 0.161 0.000 1.271 663 W CB -0.688 28.897 29.460 0.207 0.000 1.126 663 W HN 0.058 nan 8.180 nan 0.000 0.535 664 M N -0.031 119.823 119.600 0.424 0.000 2.059 664 M HA -0.197 4.261 4.480 -0.037 0.000 0.259 664 M C 1.932 178.351 176.300 0.198 0.000 1.072 664 M CA 1.921 57.409 55.300 0.313 0.000 1.117 664 M CB -1.716 31.051 32.600 0.279 0.000 1.320 664 M HN 0.059 nan 8.290 nan 0.000 0.408 665 D N 0.246 120.740 120.400 0.157 0.000 2.133 665 D HA -0.259 4.359 4.640 -0.037 0.000 0.192 665 D C 2.060 178.422 176.300 0.104 0.000 1.001 665 D CA 1.590 55.654 54.000 0.107 0.000 0.844 665 D CB -0.123 40.725 40.800 0.080 0.000 0.944 665 D HN 0.313 nan 8.370 nan 0.000 0.447 666 R N 0.693 121.273 120.500 0.135 0.000 2.081 666 R HA -0.166 4.152 4.340 -0.037 0.000 0.235 666 R C 2.295 178.651 176.300 0.092 0.000 1.131 666 R CA 1.677 57.842 56.100 0.108 0.000 0.960 666 R CB -0.232 30.147 30.300 0.132 0.000 0.856 666 R HN 0.234 nan 8.270 nan 0.000 0.436 667 E N 0.327 120.600 120.200 0.121 0.000 2.106 667 E HA -0.124 4.203 4.350 -0.037 0.000 0.192 667 E C 1.946 178.584 176.600 0.063 0.000 0.984 667 E CA 0.878 57.333 56.400 0.091 0.000 0.806 667 E CB 0.007 29.777 29.700 0.116 0.000 0.750 667 E HN 0.391 nan 8.360 nan 0.000 0.458 668 L N 0.023 121.288 121.223 0.069 0.000 2.376 668 L HA -0.007 4.311 4.340 -0.037 0.000 0.219 668 L C 2.442 179.335 176.870 0.038 0.000 1.133 668 L CA 0.510 55.379 54.840 0.049 0.000 0.816 668 L CB -0.161 41.930 42.059 0.053 0.000 0.933 668 L HN 0.072 nan 8.230 nan 0.000 0.449 669 R N 0.429 120.953 120.500 0.040 0.000 2.090 669 R HA 0.049 4.367 4.340 -0.037 0.000 0.219 669 R C 1.108 177.420 176.300 0.021 0.000 1.100 669 R CA 0.874 56.991 56.100 0.028 0.000 0.991 669 R CB 0.139 30.456 30.300 0.028 0.000 0.893 669 R HN 0.272 nan 8.270 nan 0.000 0.443 670 L N -3.388 117.849 121.223 0.023 0.000 3.333 670 L HA 0.545 4.863 4.340 -0.037 0.000 0.299 670 L C 0.258 177.136 176.870 0.013 0.000 1.256 670 L CA -0.136 54.712 54.840 0.014 0.000 1.037 670 L CB 0.976 43.040 42.059 0.008 0.000 1.423 670 L HN 0.163 nan 8.230 nan 0.000 0.605 671 G N 0.254 109.065 108.800 0.018 0.000 2.860 671 G HA2 -0.160 3.778 3.960 -0.037 0.000 0.553 671 G HA3 -0.160 3.778 3.960 -0.037 0.000 0.553 671 G C -2.627 172.282 174.900 0.015 0.000 1.439 671 G CA -0.384 44.724 45.100 0.014 0.000 0.879 671 G HN 0.302 nan 8.290 nan 0.000 0.545 672 P HA 0.336 nan 4.420 nan 0.000 0.282 672 P C 0.364 177.665 177.300 0.001 0.000 1.286 672 P CA -0.073 63.029 63.100 0.004 0.000 0.777 672 P CB 0.436 32.132 31.700 -0.007 0.000 1.184 678 L N 4.440 125.624 121.223 -0.067 0.000 2.294 678 L HA 0.489 4.806 4.340 -0.037 0.000 0.283 678 L C -2.339 174.438 176.870 -0.155 0.000 1.015 678 L CA -1.441 53.321 54.840 -0.130 0.000 0.831 678 L CB 1.581 43.501 42.059 -0.232 0.000 1.217 678 L HN -0.197 nan 8.230 nan 0.000 0.420 679 P HA 0.057 nan 4.420 nan 0.000 0.268 679 P C 0.781 177.995 177.300 -0.143 0.000 1.208 679 P CA -0.111 62.929 63.100 -0.101 0.000 0.777 679 P CB 0.684 32.342 31.700 -0.071 0.000 0.875 680 T N 0.396 114.887 114.554 -0.106 0.000 2.737 680 T HA -0.239 4.089 4.350 -0.037 0.000 0.269 680 T C 1.375 176.014 174.700 -0.103 0.000 1.040 680 T CA 2.170 64.208 62.100 -0.102 0.000 1.142 680 T CB -0.758 68.082 68.868 -0.046 0.000 0.861 680 T HN 0.679 nan 8.240 nan 0.000 0.456 681 D N 0.795 121.149 120.400 -0.076 0.000 2.117 681 D HA -0.127 4.491 4.640 -0.037 0.000 0.197 681 D C 1.708 177.962 176.300 -0.076 0.000 0.987 681 D CA 1.170 55.135 54.000 -0.057 0.000 0.829 681 D CB -0.169 40.608 40.800 -0.039 0.000 0.961 681 D HN 0.193 nan 8.370 nan 0.000 0.460 682 D N 0.093 120.427 120.400 -0.110 0.000 2.097 682 D HA -0.123 4.495 4.640 -0.037 0.000 0.195 682 D C 2.020 178.210 176.300 -0.183 0.000 0.989 682 D CA 0.916 54.843 54.000 -0.122 0.000 0.827 682 D CB -0.166 40.554 40.800 -0.133 0.000 0.966 682 D HN 0.312 nan 8.370 nan 0.000 0.456 683 K N 0.296 120.480 120.400 -0.361 0.000 2.074 683 K HA -0.181 4.117 4.320 -0.037 0.000 0.209 683 K C 1.915 178.414 176.600 -0.170 0.000 1.048 683 K CA 1.197 57.098 56.287 -0.644 0.000 0.926 683 K CB -0.198 31.710 32.500 -0.986 0.000 0.713 683 K HN 0.018 nan 8.250 nan 0.000 0.444 684 N N 1.027 119.680 118.700 -0.078 0.000 2.188 684 N HA -0.121 4.596 4.740 -0.037 0.000 0.184 684 N C 1.346 176.884 175.510 0.046 0.000 1.018 684 N CA 1.230 54.296 53.050 0.027 0.000 0.858 684 N CB 0.159 38.655 38.487 0.015 0.000 0.989 684 N HN 0.092 nan 8.380 nan 0.000 0.426 685 K N -0.283 120.126 120.400 0.015 0.000 2.211 685 K HA -0.022 4.276 4.320 -0.037 0.000 0.203 685 K C 1.689 178.327 176.600 0.064 0.000 1.050 685 K CA 0.807 57.111 56.287 0.029 0.000 0.945 685 K CB 0.010 32.514 32.500 0.007 0.000 0.732 685 K HN 0.301 nan 8.250 nan 0.000 0.451 686 I N 0.368 120.998 120.570 0.101 0.000 2.277 686 I HA -0.236 3.912 4.170 -0.037 0.000 0.243 686 I C 2.268 178.508 176.117 0.204 0.000 1.094 686 I CA 0.648 62.056 61.300 0.179 0.000 1.393 686 I CB -0.145 38.036 38.000 0.301 0.000 1.078 686 I HN 0.103 nan 8.210 nan 0.000 0.417 687 M N 0.500 120.258 119.600 0.264 0.000 2.073 687 M HA -0.230 4.228 4.480 -0.037 0.000 0.258 687 M C 2.504 178.870 176.300 0.111 0.000 1.070 687 M CA 2.054 57.472 55.300 0.197 0.000 1.103 687 M CB -1.061 31.673 32.600 0.224 0.000 1.321 687 M HN 0.195 nan 8.290 nan 0.000 0.405 688 I N -0.596 120.030 120.570 0.094 0.000 2.163 688 I HA -0.327 3.821 4.170 -0.037 0.000 0.243 688 I C 2.725 178.878 176.117 0.059 0.000 1.085 688 I CA 1.553 62.892 61.300 0.065 0.000 1.347 688 I CB -0.433 37.598 38.000 0.052 0.000 1.044 688 I HN 0.341 nan 8.210 nan 0.000 0.408 689 S N 0.138 115.877 115.700 0.064 0.000 2.382 689 S HA -0.132 4.316 4.470 -0.037 0.000 0.228 689 S C 2.059 176.695 174.600 0.061 0.000 1.027 689 S CA 1.393 59.628 58.200 0.057 0.000 0.991 689 S CB -0.215 63.019 63.200 0.056 0.000 0.823 689 S HN 0.238 nan 8.310 nan 0.000 0.469 690 V N 1.972 121.927 119.914 0.069 0.000 2.307 690 V HA -0.110 3.987 4.120 -0.037 0.000 0.245 690 V C 2.668 178.793 176.094 0.052 0.000 1.045 690 V CA 2.033 64.367 62.300 0.057 0.000 1.024 690 V CB -0.743 31.104 31.823 0.041 0.000 0.651 690 V HN 0.433 nan 8.190 nan 0.000 0.449 691 R N 0.137 120.665 120.500 0.047 0.000 2.103 691 R HA -0.230 4.087 4.340 -0.037 0.000 0.242 691 R C 2.414 178.747 176.300 0.055 0.000 1.142 691 R CA 1.968 58.094 56.100 0.043 0.000 0.960 691 R CB -0.401 29.923 30.300 0.039 0.000 0.858 691 R HN 0.502 nan 8.270 nan 0.000 0.439 692 K N 0.458 120.890 120.400 0.053 0.000 1.985 692 K HA -0.186 4.112 4.320 -0.037 0.000 0.210 692 K C 2.047 178.683 176.600 0.060 0.000 1.047 692 K CA 1.399 57.716 56.287 0.050 0.000 0.932 692 K CB 0.120 32.645 32.500 0.042 0.000 0.716 692 K HN 0.042 nan 8.250 nan 0.000 0.439 693 Q N 0.546 120.387 119.800 0.067 0.000 2.167 693 Q HA -0.081 4.236 4.340 -0.037 0.000 0.202 693 Q C 2.159 178.235 176.000 0.127 0.000 0.970 693 Q CA 1.056 56.907 55.803 0.079 0.000 0.855 693 Q CB -0.079 28.705 28.738 0.077 0.000 0.911 693 Q HN 0.481 nan 8.270 nan 0.000 0.438 694 I N 0.511 121.171 120.570 0.150 0.000 2.202 694 I HA -0.248 3.900 4.170 -0.037 0.000 0.242 694 I C 2.327 178.587 176.117 0.240 0.000 1.091 694 I CA 1.060 62.512 61.300 0.254 0.000 1.368 694 I CB -0.075 38.013 38.000 0.147 0.000 1.058 694 I HN 0.150 nan 8.210 nan 0.000 0.410 695 E N 1.566 121.849 120.200 0.137 0.000 2.077 695 E HA -0.189 4.139 4.350 -0.037 0.000 0.193 695 E C 2.041 178.685 176.600 0.073 0.000 0.989 695 E CA 1.415 57.877 56.400 0.102 0.000 0.800 695 E CB -0.265 29.475 29.700 0.067 0.000 0.746 695 E HN 0.425 nan 8.360 nan 0.000 0.452 696 I N 0.309 120.914 120.570 0.059 0.000 2.163 696 I HA -0.323 3.825 4.170 -0.037 0.000 0.243 696 I C 2.533 178.648 176.117 -0.004 0.000 1.085 696 I CA 1.690 63.005 61.300 0.026 0.000 1.347 696 I CB -0.361 37.653 38.000 0.022 0.000 1.044 696 I HN 0.245 nan 8.210 nan 0.000 0.408 697 Q N 0.860 120.655 119.800 -0.007 0.000 2.124 697 Q HA -0.220 4.097 4.340 -0.037 0.000 0.202 697 Q C 2.139 178.016 176.000 -0.204 0.000 0.977 697 Q CA 2.659 58.375 55.803 -0.146 0.000 0.850 697 Q CB -0.490 28.101 28.738 -0.245 0.000 0.901 697 Q HN 0.556 nan 8.270 nan 0.000 0.429 698 T N -1.838 112.685 114.554 -0.052 0.000 2.995 698 T HA -0.052 4.276 4.350 -0.037 0.000 0.269 698 T C 1.553 176.241 174.700 -0.021 0.000 1.091 698 T CA 1.145 63.240 62.100 -0.009 0.000 1.128 698 T CB -0.104 68.864 68.868 0.165 0.000 0.891 698 T HN 0.327 nan 8.240 nan 0.000 0.492 699 K N 0.610 121.002 120.400 -0.015 0.000 2.031 699 K HA 0.172 4.470 4.320 -0.037 0.000 0.205 699 K C 2.200 178.774 176.600 -0.042 0.000 1.049 699 K CA 1.422 57.699 56.287 -0.017 0.000 0.939 699 K CB -0.290 32.207 32.500 -0.005 0.000 0.717 699 K HN 0.398 nan 8.250 nan 0.000 0.438 700 I N 1.410 121.940 120.570 -0.066 0.000 2.623 700 I HA -0.317 3.831 4.170 -0.037 0.000 0.261 700 I C 2.166 178.222 176.117 -0.103 0.000 1.204 700 I CA 1.340 62.590 61.300 -0.084 0.000 1.444 700 I CB -0.323 37.612 38.000 -0.108 0.000 1.094 700 I HN 0.303 nan 8.210 nan 0.000 0.451 701 Q N 0.372 120.101 119.800 -0.118 0.000 2.159 701 Q HA -0.027 4.291 4.340 -0.037 0.000 0.194 701 Q C 1.758 177.721 176.000 -0.061 0.000 0.968 701 Q CA 0.649 56.380 55.803 -0.119 0.000 0.837 701 Q CB -0.018 28.619 28.738 -0.168 0.000 0.920 701 Q HN 0.398 nan 8.270 nan 0.000 0.485 702 N N 0.971 119.650 118.700 -0.036 0.000 2.586 702 N HA -0.096 4.622 4.740 -0.037 0.000 0.191 702 N C 0.049 175.548 175.510 -0.019 0.000 1.085 702 N CA 0.890 53.930 53.050 -0.016 0.000 0.921 702 N CB -0.211 38.275 38.487 -0.001 0.000 0.954 702 N HN 0.195 nan 8.380 nan 0.000 0.448 703 A N 0.000 122.802 122.820 -0.030 0.000 2.254 703 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 703 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 703 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 703 A HN 0.000 nan 8.150 nan 0.000 0.486