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 3n9l_1_A DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTHEDXXX XXXXXXXXXX XXXXXXXXXX XXXXKNDFQW 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 PEKNAILPTD DKNKIMISVR DATA SEQUENCE KQIEIQTKIQ NAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 177.215 177.300 -0.141 0.000 1.155 192 P CA 0.000 62.910 63.100 -0.316 0.000 0.800 192 P CB 0.000 31.274 31.700 -0.709 0.000 0.726 193 K N 0.646 121.037 120.400 -0.016 0.000 2.426 193 K HA 0.293 4.592 4.320 -0.035 0.000 0.254 193 K C 0.571 177.367 176.600 0.326 0.000 0.936 193 K CA -0.410 55.953 56.287 0.127 0.000 0.801 193 K CB 1.490 34.023 32.500 0.055 0.000 1.139 193 K HN 0.231 nan 8.250 nan 0.000 0.424 194 E N 1.041 121.383 120.200 0.236 0.000 2.058 194 E HA -0.190 4.138 4.350 -0.035 0.000 0.194 194 E C 1.562 178.199 176.600 0.062 0.000 0.997 194 E CA 2.071 58.573 56.400 0.170 0.000 0.801 194 E CB -0.134 29.621 29.700 0.093 0.000 0.746 194 E HN 0.787 nan 8.360 nan 0.000 0.450 195 S N 1.311 117.055 115.700 0.073 0.000 2.374 195 S HA -0.185 4.263 4.470 -0.035 0.000 0.227 195 S C 1.142 175.793 174.600 0.085 0.000 1.037 195 S CA 1.427 59.672 58.200 0.075 0.000 1.024 195 S CB -0.297 62.959 63.200 0.094 0.000 0.861 195 S HN 0.044 nan 8.310 nan 0.000 0.456 196 D N 1.814 122.235 120.400 0.036 0.000 2.504 196 D HA 0.152 4.771 4.640 -0.035 0.000 0.243 196 D C 0.331 176.526 176.300 -0.174 0.000 1.203 196 D CA 0.261 54.182 54.000 -0.131 0.000 0.847 196 D CB -0.308 40.405 40.800 -0.145 0.000 0.973 196 D HN 0.479 nan 8.370 nan 0.000 0.490 197 R N 0.714 121.076 120.500 -0.230 0.000 2.388 197 R HA 0.261 4.580 4.340 -0.035 0.000 0.314 197 R C -0.582 175.603 176.300 -0.192 0.000 0.959 197 R CA -0.596 55.215 56.100 -0.481 0.000 0.851 197 R CB 0.866 30.606 30.300 -0.933 0.000 1.168 197 R HN 0.049 nan 8.270 nan 0.000 0.472 198 C N 3.201 122.486 119.300 -0.024 0.000 2.665 198 C HA 0.497 4.936 4.460 -0.035 0.000 0.416 198 C C 1.387 176.202 174.990 -0.292 0.000 1.305 198 C CA 1.602 60.466 59.018 -0.257 0.000 1.903 198 C CB -0.058 27.295 27.740 -0.645 0.000 2.704 198 C HN 1.041 nan 8.230 nan 0.000 0.629 199 G N 2.499 111.100 108.800 -0.332 0.000 4.338 199 G HA2 0.499 4.438 3.960 -0.035 0.000 0.195 199 G HA3 0.499 4.438 3.960 -0.035 0.000 0.195 199 G C 0.126 174.727 174.900 -0.499 0.000 1.164 199 G CA 0.665 45.365 45.100 -0.666 0.000 0.872 199 G HN 1.916 nan 8.290 nan 0.000 0.301 200 G N -2.158 106.586 108.800 -0.093 0.000 2.317 200 G HA2 0.480 4.419 3.960 -0.035 0.000 0.293 200 G HA3 0.480 4.419 3.960 -0.035 0.000 0.293 200 G C 0.763 175.687 174.900 0.040 0.000 1.287 200 G CA 1.437 46.506 45.100 -0.052 0.000 0.850 200 G HN 1.860 nan 8.290 nan 0.000 0.515 201 C N -1.491 117.831 119.300 0.036 0.000 5.861 201 C HA -0.154 4.285 4.460 -0.035 0.000 0.322 201 C C 2.449 177.423 174.990 -0.027 0.000 2.387 201 C CA 2.280 61.311 59.018 0.022 0.000 2.147 201 C CB -1.288 26.501 27.740 0.082 0.000 3.177 201 C HN 3.130 nan 8.230 nan 0.000 0.298 202 G N 1.929 110.686 108.800 -0.072 0.000 2.386 202 G HA2 -0.201 3.738 3.960 -0.035 0.000 0.286 202 G HA3 -0.201 3.738 3.960 -0.035 0.000 0.286 202 G C 0.011 174.851 174.900 -0.099 0.000 0.831 202 G CA 1.738 46.776 45.100 -0.104 0.000 1.018 202 G HN 0.976 nan 8.290 nan 0.000 0.486 203 K N -1.977 118.364 120.400 -0.097 0.000 2.482 203 K HA 0.545 4.844 4.320 -0.035 0.000 0.257 203 K C 0.144 176.748 176.600 0.006 0.000 0.969 203 K CA -1.159 55.120 56.287 -0.014 0.000 0.842 203 K CB 1.139 33.686 32.500 0.077 0.000 1.359 203 K HN -0.081 nan 8.250 nan 0.000 0.441 204 F N 0.385 120.448 119.950 0.187 0.000 2.512 204 F HA 0.047 4.553 4.527 -0.035 0.000 0.296 204 F C 0.727 176.768 175.800 0.401 0.000 1.110 204 F CA 0.607 58.779 58.000 0.287 0.000 1.446 204 F CB 0.815 39.902 39.000 0.145 0.000 1.092 204 F HN 0.283 nan 8.300 nan 0.000 0.554 205 T N -0.736 114.058 114.554 0.400 0.000 2.937 205 T HA 0.134 4.463 4.350 -0.035 0.000 0.297 205 T C -0.751 173.995 174.700 0.077 0.000 0.991 205 T CA -0.586 61.633 62.100 0.199 0.000 0.990 205 T CB 1.181 70.100 68.868 0.085 0.000 0.991 205 T HN 0.021 nan 8.240 nan 0.000 0.440 206 H N 2.984 121.865 119.070 -0.315 0.000 2.929 206 H HA -0.010 4.525 4.556 -0.035 0.000 0.358 206 H C 1.548 176.840 175.328 -0.060 0.000 1.111 206 H CA 0.819 56.693 56.048 -0.291 0.000 1.409 206 H CB 0.988 30.402 29.762 -0.580 0.000 1.373 206 H HN 0.864 nan 8.280 nan 0.000 0.610 207 E N 1.898 121.927 120.200 -0.285 0.000 2.333 207 E HA -0.171 4.158 4.350 -0.035 0.000 0.200 207 E C -0.428 176.232 176.600 0.100 0.000 1.010 207 E CA 0.895 57.248 56.400 -0.079 0.000 0.841 207 E CB 0.159 29.773 29.700 -0.144 0.000 0.757 207 E HN 0.479 nan 8.360 nan 0.000 0.508 237 N N 2.228 120.840 118.700 -0.145 0.000 2.381 237 N HA -0.171 4.548 4.740 -0.035 0.000 0.182 237 N C 0.058 175.490 175.510 -0.131 0.000 1.025 237 N CA 1.856 54.787 53.050 -0.199 0.000 0.888 237 N CB 0.098 38.262 38.487 -0.539 0.000 0.965 237 N HN 0.897 nan 8.380 nan 0.000 0.438 238 D N -1.365 118.926 120.400 -0.182 0.000 3.307 238 D HA -0.288 4.331 4.640 -0.035 0.000 0.197 238 D C -1.129 175.025 176.300 -0.243 0.000 1.363 238 D CA 1.612 55.460 54.000 -0.253 0.000 1.100 238 D CB -0.824 39.912 40.800 -0.106 0.000 0.616 238 D HN 0.094 nan 8.370 nan 0.000 0.719 239 F N 1.575 121.527 119.950 0.002 0.000 2.531 239 F HA 0.438 4.944 4.527 -0.035 0.000 0.333 239 F C -0.297 175.591 175.800 0.147 0.000 1.292 239 F CA -0.228 57.790 58.000 0.030 0.000 1.184 239 F CB 0.680 39.736 39.000 0.094 0.000 1.426 239 F HN 0.175 nan 8.300 nan 0.000 0.559 240 Q N 0.573 120.545 119.800 0.286 0.000 2.347 240 Q HA 0.515 4.834 4.340 -0.035 0.000 0.271 240 Q C -1.442 174.747 176.000 0.315 0.000 1.064 240 Q CA -0.777 55.300 55.803 0.457 0.000 0.800 240 Q CB 2.876 31.941 28.738 0.545 0.000 1.304 240 Q HN 0.298 nan 8.270 nan 0.000 0.438 241 W N 1.931 123.282 121.300 0.086 0.000 2.894 241 W HA 0.774 5.413 4.660 -0.035 0.000 0.345 241 W C -0.560 175.721 176.519 -0.398 0.000 1.152 241 W CA -0.721 56.572 57.345 -0.085 0.000 1.089 241 W CB 0.949 30.458 29.460 0.081 0.000 1.454 241 W HN 0.466 nan 8.180 nan 0.000 0.589 242 I N 0.759 121.335 120.570 0.009 0.000 2.656 242 I HA 0.683 4.832 4.170 -0.035 0.000 0.292 242 I C -0.167 176.037 176.117 0.144 0.000 1.144 242 I CA -0.752 60.477 61.300 -0.118 0.000 1.038 242 I CB 1.665 39.213 38.000 -0.752 0.000 1.244 242 I HN 0.505 nan 8.210 nan 0.000 0.420 243 G N 5.018 113.735 108.800 -0.139 0.000 2.389 243 G HA2 0.401 4.340 3.960 -0.035 0.000 0.317 243 G HA3 0.401 4.340 3.960 -0.035 0.000 0.317 243 G C -0.992 173.846 174.900 -0.103 0.000 1.137 243 G CA -0.394 44.357 45.100 -0.582 0.000 0.870 243 G HN 0.697 nan 8.290 nan 0.000 0.496 244 C N 2.471 121.697 119.300 -0.124 0.000 2.373 244 C HA 0.297 4.735 4.460 -0.035 0.000 0.354 244 C C 0.691 175.611 174.990 -0.118 0.000 1.249 244 C CA -0.915 58.032 59.018 -0.119 0.000 1.784 244 C CB -0.463 27.209 27.740 -0.112 0.000 2.408 244 C HN 0.721 nan 8.230 nan 0.000 0.542 245 D N 3.462 123.819 120.400 -0.072 0.000 2.395 245 D HA 0.011 4.630 4.640 -0.035 0.000 0.250 245 D C 1.166 177.543 176.300 0.129 0.000 1.203 245 D CA 0.653 54.659 54.000 0.009 0.000 0.872 245 D CB 0.489 41.273 40.800 -0.026 0.000 0.941 245 D HN 0.703 nan 8.370 nan 0.000 0.504 246 S N -0.806 114.924 115.700 0.050 0.000 3.730 246 S HA -0.061 4.388 4.470 -0.035 0.000 0.218 246 S C 1.944 176.529 174.600 -0.025 0.000 1.053 246 S CA 0.381 58.578 58.200 -0.005 0.000 0.878 246 S CB -0.336 62.806 63.200 -0.097 0.000 1.064 246 S HN 0.450 nan 8.310 nan 0.000 0.583 247 C N 2.091 121.374 119.300 -0.029 0.000 2.563 247 C HA 0.436 4.875 4.460 -0.035 0.000 0.268 247 C C 1.072 176.035 174.990 -0.045 0.000 1.365 247 C CA 0.677 59.684 59.018 -0.018 0.000 1.754 247 C CB -0.576 27.171 27.740 0.011 0.000 1.932 247 C HN 0.641 nan 8.230 nan 0.000 0.536 248 Q N 0.598 120.346 119.800 -0.088 0.000 2.385 248 Q HA -0.167 4.152 4.340 -0.035 0.000 0.215 248 Q C 0.336 176.189 176.000 -0.244 0.000 0.671 248 Q CA 1.807 57.505 55.803 -0.174 0.000 1.335 248 Q CB -2.911 25.760 28.738 -0.112 0.000 1.425 248 Q HN 0.970 nan 8.270 nan 0.000 0.781 249 T N -2.569 111.910 114.554 -0.125 0.000 2.889 249 T HA 0.477 4.806 4.350 -0.035 0.000 0.291 249 T C 0.152 174.812 174.700 -0.066 0.000 0.995 249 T CA -0.608 61.439 62.100 -0.088 0.000 1.092 249 T CB 0.899 69.741 68.868 -0.045 0.000 0.954 249 T HN 0.219 nan 8.240 nan 0.000 0.506 250 W N 1.551 122.862 121.300 0.018 0.000 2.251 250 W HA 0.554 5.192 4.660 -0.036 0.000 0.329 250 W C -0.522 176.042 176.519 0.075 0.000 1.234 250 W CA -0.613 56.812 57.345 0.133 0.000 1.228 250 W CB 0.626 30.124 29.460 0.063 0.000 1.135 250 W HN 0.643 nan 8.180 nan 0.000 0.576 251 Y N 0.245 120.785 120.300 0.399 0.000 2.442 251 Y HA 0.241 4.770 4.550 -0.035 0.000 0.344 251 Y C 0.098 176.010 175.900 0.019 0.000 0.976 251 Y CA -1.331 56.855 58.100 0.144 0.000 1.040 251 Y CB 1.298 39.821 38.460 0.105 0.000 1.228 251 Y HN 0.334 nan 8.280 nan 0.000 0.451 252 H N 2.777 121.796 119.070 -0.086 0.000 3.001 252 H HA -0.036 4.498 4.556 -0.035 0.000 0.334 252 H C 0.456 175.705 175.328 -0.130 0.000 1.034 252 H CA 0.169 55.995 56.048 -0.370 0.000 1.420 252 H CB 0.723 30.240 29.762 -0.409 0.000 1.405 252 H HN 0.776 nan 8.280 nan 0.000 0.593 253 F N 1.308 121.221 119.950 -0.061 0.000 2.115 253 F HA -0.274 4.232 4.527 -0.035 0.000 0.300 253 F C 1.925 177.727 175.800 0.002 0.000 1.092 253 F CA 1.062 58.968 58.000 -0.156 0.000 1.245 253 F CB -0.089 38.669 39.000 -0.403 0.000 0.995 253 F HN 0.525 nan 8.300 nan 0.000 0.481 254 L N -1.523 119.798 121.223 0.164 0.000 2.622 254 L HA -0.159 4.160 4.340 -0.035 0.000 0.233 254 L C 1.085 178.068 176.870 0.188 0.000 1.156 254 L CA 0.268 55.188 54.840 0.134 0.000 0.866 254 L CB -0.616 41.418 42.059 -0.042 0.000 0.980 254 L HN 0.306 nan 8.230 nan 0.000 0.448 255 C N -1.636 117.794 119.300 0.217 0.000 3.385 255 C HA 0.073 4.512 4.460 -0.035 0.000 0.288 255 C C 2.458 177.621 174.990 0.288 0.000 1.429 255 C CA 0.175 59.353 59.018 0.265 0.000 1.778 255 C CB -0.288 27.631 27.740 0.298 0.000 2.503 255 C HN 0.583 nan 8.230 nan 0.000 0.646 256 S N 0.143 115.947 115.700 0.173 0.000 2.496 256 S HA 0.286 4.735 4.470 -0.035 0.000 0.224 256 S C 1.663 176.298 174.600 0.059 0.000 0.996 256 S CA 1.270 59.481 58.200 0.019 0.000 0.927 256 S CB -0.177 62.936 63.200 -0.144 0.000 0.774 256 S HN 1.065 nan 8.310 nan 0.000 0.524 257 G N 0.716 109.581 108.800 0.109 0.000 2.195 257 G HA2 -0.204 3.735 3.960 -0.035 0.000 0.246 257 G HA3 -0.204 3.735 3.960 -0.035 0.000 0.246 257 G C -0.060 174.907 174.900 0.112 0.000 0.984 257 G CA 0.161 45.325 45.100 0.107 0.000 0.633 257 G HN 0.528 nan 8.290 nan 0.000 0.525 258 L N 0.883 122.184 121.223 0.129 0.000 2.375 258 L HA 0.601 4.920 4.340 -0.035 0.000 0.271 258 L C 0.748 177.677 176.870 0.098 0.000 1.107 258 L CA -0.730 54.184 54.840 0.122 0.000 0.806 258 L CB 0.827 43.011 42.059 0.208 0.000 1.146 258 L HN 0.207 nan 8.230 nan 0.000 0.447 259 E N 0.454 120.589 120.200 -0.108 0.000 2.250 259 E HA 0.084 4.413 4.350 -0.035 0.000 0.265 259 E C 0.188 176.440 176.600 -0.579 0.000 1.033 259 E CA -0.588 55.705 56.400 -0.178 0.000 0.888 259 E CB 1.250 30.946 29.700 -0.006 0.000 1.151 259 E HN 0.513 nan 8.360 nan 0.000 0.412 260 Q N 1.075 120.508 119.800 -0.612 0.000 2.197 260 Q HA -0.218 4.101 4.340 -0.035 0.000 0.207 260 Q C 1.727 177.228 176.000 -0.830 0.000 0.984 260 Q CA 1.838 56.979 55.803 -1.105 0.000 0.869 260 Q CB -0.196 28.296 28.738 -0.409 0.000 0.906 260 Q HN 0.714 nan 8.270 nan 0.000 0.426 261 F N -0.426 119.271 119.950 -0.422 0.000 2.546 261 F HA 0.051 4.558 4.527 -0.033 0.000 0.298 261 F C 1.111 176.726 175.800 -0.308 0.000 1.120 261 F CA 0.787 58.573 58.000 -0.356 0.000 1.456 261 F CB -0.064 38.892 39.000 -0.073 0.000 1.088 261 F HN 0.008 nan 8.300 nan 0.000 0.572 262 E N -0.916 118.755 120.200 -0.882 0.000 2.452 262 E HA -0.044 4.285 4.350 -0.035 0.000 0.197 262 E C 1.271 177.745 176.600 -0.210 0.000 1.022 262 E CA -0.024 56.012 56.400 -0.608 0.000 0.890 262 E CB -0.219 29.183 29.700 -0.496 0.000 0.918 262 E HN 0.368 nan 8.360 nan 0.000 0.496 263 Y N -0.349 119.807 120.300 -0.240 0.000 2.365 263 Y HA -0.237 4.292 4.550 -0.034 0.000 0.287 263 Y C 1.762 177.651 175.900 -0.020 0.000 1.162 263 Y CA 0.772 58.822 58.100 -0.085 0.000 1.260 263 Y CB -0.732 37.583 38.460 -0.240 0.000 0.976 263 Y HN 0.323 nan 8.280 nan 0.000 0.548 264 Y N -3.269 116.952 120.300 -0.132 0.000 2.500 264 Y HA 0.409 4.938 4.550 -0.036 0.000 0.246 264 Y C 1.159 176.868 175.900 -0.318 0.000 1.146 264 Y CA -0.149 57.811 58.100 -0.233 0.000 1.230 264 Y CB -0.583 37.706 38.460 -0.284 0.000 1.214 264 Y HN -0.088 nan 8.280 nan 0.000 0.526 265 L N -0.098 120.672 121.223 -0.756 0.000 2.209 265 L HA 0.055 4.374 4.340 -0.035 0.000 0.207 265 L C -0.274 176.358 176.870 -0.396 0.000 1.094 265 L CA 0.359 54.718 54.840 -0.802 0.000 0.790 265 L CB -0.099 41.388 42.059 -0.953 0.000 0.932 265 L HN 0.150 nan 8.230 nan 0.000 0.447 266 Y N -0.377 119.935 120.300 0.020 0.000 2.328 266 Y HA 0.136 4.665 4.550 -0.035 0.000 0.337 266 Y C 1.170 176.968 175.900 -0.169 0.000 1.008 266 Y CA -0.902 57.174 58.100 -0.040 0.000 1.129 266 Y CB 1.003 39.439 38.460 -0.040 0.000 1.185 266 Y HN -0.070 nan 8.280 nan 0.000 0.476 267 E N 2.339 122.287 120.200 -0.421 0.000 2.107 267 E HA -0.022 4.307 4.350 -0.035 0.000 0.191 267 E C -0.361 176.043 176.600 -0.327 0.000 0.982 267 E CA 0.888 56.805 56.400 -0.804 0.000 0.809 267 E CB 0.344 29.499 29.700 -0.908 0.000 0.756 267 E HN 0.492 nan 8.360 nan 0.000 0.459 268 K N 0.568 120.793 120.400 -0.291 0.000 2.535 268 K HA 0.189 4.488 4.320 -0.035 0.000 0.253 268 K C -1.330 174.879 176.600 -0.651 0.000 0.953 268 K CA -0.542 55.492 56.287 -0.422 0.000 0.863 268 K CB 1.544 33.755 32.500 -0.482 0.000 1.111 268 K HN 0.006 nan 8.250 nan 0.000 0.431 269 F N 3.603 123.195 119.950 -0.597 0.000 2.411 269 F HA 0.428 4.934 4.527 -0.035 0.000 0.350 269 F C -1.120 174.334 175.800 -0.577 0.000 1.114 269 F CA -0.822 56.836 58.000 -0.570 0.000 1.135 269 F CB 0.494 39.332 39.000 -0.271 0.000 1.120 269 F HN 0.306 nan 8.300 nan 0.000 0.495 270 F N 6.385 125.756 119.950 -0.964 0.000 2.403 270 F HA 0.301 4.807 4.527 -0.035 0.000 0.355 270 F C 0.452 175.504 175.800 -1.247 0.000 1.119 270 F CA -1.808 55.638 58.000 -0.923 0.000 1.007 270 F CB 0.347 39.029 39.000 -0.529 0.000 1.194 270 F HN 0.679 nan 8.300 nan 0.000 0.443 271 C N 4.276 122.956 119.300 -1.032 0.000 2.727 271 C HA 0.237 4.676 4.460 -0.035 0.000 0.401 271 C C -1.049 173.697 174.990 -0.406 0.000 1.294 271 C CA -0.994 57.529 59.018 -0.826 0.000 2.134 271 C CB 1.035 28.394 27.740 -0.635 0.000 2.724 271 C HN 0.697 nan 8.230 nan 0.000 0.677 272 P HA -0.138 nan 4.420 nan 0.000 0.217 272 P C 1.407 178.650 177.300 -0.095 0.000 1.151 272 P CA 1.958 64.980 63.100 -0.130 0.000 0.849 272 P CB -0.063 31.605 31.700 -0.052 0.000 0.787 273 K N -1.810 118.562 120.400 -0.047 0.000 2.281 273 K HA -0.087 4.211 4.320 -0.035 0.000 0.203 273 K C 1.558 178.155 176.600 -0.006 0.000 1.046 273 K CA 1.101 57.397 56.287 0.015 0.000 0.938 273 K CB -0.602 31.949 32.500 0.085 0.000 0.737 273 K HN 0.198 nan 8.250 nan 0.000 0.458 274 C N -1.274 117.932 119.300 -0.156 0.000 3.392 274 C HA 0.228 4.667 4.460 -0.035 0.000 0.301 274 C C 2.011 176.571 174.990 -0.718 0.000 1.354 274 C CA -0.466 58.299 59.018 -0.421 0.000 1.732 274 C CB -0.075 27.444 27.740 -0.368 0.000 2.269 274 C HN 0.154 nan 8.230 nan 0.000 0.673 275 V N 2.658 122.326 119.914 -0.411 0.000 2.358 275 V HA -0.095 4.004 4.120 -0.035 0.000 0.246 275 V C -0.371 175.497 176.094 -0.377 0.000 1.047 275 V CA 2.128 64.195 62.300 -0.387 0.000 1.035 275 V CB -1.411 30.242 31.823 -0.284 0.000 0.658 275 V HN 0.355 nan 8.190 nan 0.000 0.452 276 P HA -0.125 nan 4.420 nan 0.000 0.225 276 P C 1.035 178.260 177.300 -0.125 0.000 1.148 276 P CA 1.370 64.371 63.100 -0.164 0.000 0.779 276 P CB -0.156 31.501 31.700 -0.071 0.000 0.780 277 H N -4.661 114.306 119.070 -0.171 0.000 2.784 277 H HA 0.360 4.895 4.556 -0.035 0.000 0.273 277 H C 0.500 175.691 175.328 -0.229 0.000 1.112 277 H CA 0.253 56.201 56.048 -0.167 0.000 1.162 277 H CB 0.316 29.995 29.762 -0.139 0.000 1.586 277 H HN -0.151 nan 8.280 nan 0.000 0.548 278 T N -0.282 113.913 114.554 -0.598 0.000 3.041 278 T HA 0.391 4.720 4.350 -0.035 0.000 0.276 278 T C 0.682 175.045 174.700 -0.563 0.000 0.948 278 T CA 0.715 62.409 62.100 -0.676 0.000 0.885 278 T CB 0.055 68.272 68.868 -1.086 0.000 1.175 278 T HN 0.867 nan 8.240 nan 0.000 0.529 279 G N 1.248 109.822 108.800 -0.376 0.000 2.795 279 G HA2 -0.127 3.812 3.960 -0.035 0.000 0.664 279 G HA3 -0.127 3.812 3.960 -0.035 0.000 0.664 279 G C -0.689 174.141 174.900 -0.117 0.000 1.381 279 G CA -0.712 44.261 45.100 -0.212 0.000 0.853 279 G HN 0.467 nan 8.290 nan 0.000 0.545 280 H N -0.175 118.907 119.070 0.020 0.000 2.767 280 H HA 0.337 4.872 4.556 -0.035 0.000 0.380 280 H C 1.324 176.730 175.328 0.129 0.000 1.409 280 H CA 0.895 56.966 56.048 0.038 0.000 1.463 280 H CB 0.351 30.124 29.762 0.018 0.000 1.514 280 H HN 0.562 nan 8.280 nan 0.000 0.619 281 S N 0.823 116.556 115.700 0.055 0.000 2.565 281 S HA 0.146 4.595 4.470 -0.035 0.000 0.276 281 S C 0.324 174.859 174.600 -0.109 0.000 1.326 281 S CA -0.570 57.438 58.200 -0.320 0.000 1.045 281 S CB 0.298 62.977 63.200 -0.868 0.000 0.918 281 S HN 0.244 nan 8.310 nan 0.000 0.505 282 I N 3.646 124.133 120.570 -0.138 0.000 2.325 282 I HA 0.239 4.388 4.170 -0.035 0.000 0.291 282 I C 0.828 177.004 176.117 0.097 0.000 1.019 282 I CA -0.151 61.161 61.300 0.020 0.000 1.302 282 I CB 0.560 38.550 38.000 -0.016 0.000 1.401 282 I HN 0.561 nan 8.210 nan 0.000 0.485 283 R N 5.140 125.755 120.500 0.192 0.000 2.457 283 R HA 0.415 4.734 4.340 -0.035 0.000 0.284 283 R C -0.925 175.464 176.300 0.149 0.000 1.024 283 R CA -0.784 55.431 56.100 0.191 0.000 1.025 283 R CB 0.326 30.746 30.300 0.200 0.000 1.063 283 R HN 0.295 nan 8.270 nan 0.000 0.493 284 Y N 1.610 121.978 120.300 0.113 0.000 2.993 284 Y HA -0.134 4.395 4.550 -0.035 0.000 0.340 284 Y C 0.525 176.600 175.900 0.292 0.000 1.273 284 Y CA 0.663 58.855 58.100 0.153 0.000 1.545 284 Y CB 0.236 38.723 38.460 0.045 0.000 1.275 284 Y HN 0.409 nan 8.280 nan 0.000 0.617 285 K N 1.636 122.259 120.400 0.371 0.000 2.401 285 K HA 0.179 4.478 4.320 -0.035 0.000 0.278 285 K C -0.829 176.038 176.600 0.446 0.000 1.018 285 K CA -0.254 56.224 56.287 0.319 0.000 0.981 285 K CB 0.431 33.058 32.500 0.211 0.000 0.933 285 K HN 0.355 nan 8.250 nan 0.000 0.477 286 V N 4.832 124.972 119.914 0.376 0.000 2.377 286 V HA -0.036 4.063 4.120 -0.035 0.000 0.254 286 V C 0.993 177.260 176.094 0.288 0.000 1.060 286 V CA 0.175 62.718 62.300 0.404 0.000 1.068 286 V CB 0.170 32.066 31.823 0.121 0.000 1.113 286 V HN 0.625 nan 8.190 nan 0.000 0.484 287 V N 4.039 124.143 119.914 0.316 0.000 2.949 287 V HA 0.279 4.378 4.120 -0.035 0.000 0.245 287 V C 1.300 177.493 176.094 0.166 0.000 1.086 287 V CA 1.279 63.699 62.300 0.200 0.000 1.097 287 V CB 0.699 32.625 31.823 0.172 0.000 0.762 287 V HN 0.845 nan 8.190 nan 0.000 0.470 288 A N 0.724 123.638 122.820 0.156 0.000 3.216 288 A HA 0.529 4.828 4.320 -0.035 0.000 0.321 288 A C -1.769 175.846 177.584 0.052 0.000 1.042 288 A CA -0.841 51.230 52.037 0.056 0.000 0.838 288 A CB 0.407 19.297 19.000 -0.183 0.000 1.136 288 A HN 0.243 nan 8.150 nan 0.000 0.483 289 P HA -0.157 nan 4.420 nan 0.000 0.231 289 P C 0.572 177.898 177.300 0.044 0.000 1.158 289 P CA 1.067 64.201 63.100 0.057 0.000 0.763 289 P CB -0.261 31.437 31.700 -0.004 0.000 0.805 290 H N -1.804 117.254 119.070 -0.020 0.000 2.520 290 H HA 0.344 4.878 4.556 -0.036 0.000 0.284 290 H C 0.185 175.458 175.328 -0.092 0.000 1.037 290 H CA -0.347 55.680 56.048 -0.036 0.000 1.168 290 H CB 0.098 29.843 29.762 -0.029 0.000 1.497 290 H HN -0.073 nan 8.280 nan 0.000 0.547 291 R N 0.070 120.348 120.500 -0.370 0.000 2.837 291 R HA 0.206 4.525 4.340 -0.035 0.000 0.271 291 R C 0.279 176.499 176.300 -0.134 0.000 0.993 291 R CA -0.871 54.975 56.100 -0.423 0.000 0.931 291 R CB 0.678 30.674 30.300 -0.508 0.000 1.206 291 R HN 0.138 nan 8.270 nan 0.000 0.474 292 Y N 0.803 121.072 120.300 -0.052 0.000 2.200 292 Y HA -0.026 4.502 4.550 -0.036 0.000 0.290 292 Y C 1.227 177.080 175.900 -0.077 0.000 1.137 292 Y CA 0.673 58.791 58.100 0.031 0.000 1.163 292 Y CB 0.164 38.603 38.460 -0.035 0.000 0.988 292 Y HN 0.085 nan 8.280 nan 0.000 0.518 293 R N 2.391 122.762 120.500 -0.216 0.000 4.556 293 R HA -0.036 4.283 4.340 -0.035 0.000 0.197 293 R C 0.482 176.283 176.300 -0.832 0.000 1.791 293 R CA -0.166 55.431 56.100 -0.839 0.000 1.526 293 R CB -0.684 29.137 30.300 -0.800 0.000 1.410 293 R HN 0.596 nan 8.270 nan 0.000 0.826 294 W N 0.660 121.793 121.300 -0.278 0.000 2.632 294 W HA -0.206 4.433 4.660 -0.035 0.000 0.248 294 W C 0.219 176.694 176.519 -0.073 0.000 1.259 294 W CA 0.318 57.581 57.345 -0.137 0.000 1.288 294 W CB -0.640 28.838 29.460 0.031 0.000 1.136 294 W HN 0.416 nan 8.180 nan 0.000 0.640 295 Y N 0.474 120.497 120.300 -0.460 0.000 2.507 295 Y HA 0.402 4.930 4.550 -0.036 0.000 0.263 295 Y C 1.224 176.999 175.900 -0.209 0.000 1.093 295 Y CA -0.231 57.629 58.100 -0.401 0.000 1.285 295 Y CB -1.221 36.605 38.460 -1.057 0.000 1.115 295 Y HN -0.169 nan 8.280 nan 0.000 0.533 296 S N 3.299 118.675 115.700 -0.540 0.000 2.422 296 S HA 0.236 4.685 4.470 -0.035 0.000 0.283 296 S C -1.758 172.776 174.600 -0.110 0.000 1.163 296 S CA -1.405 56.645 58.200 -0.249 0.000 1.054 296 S CB 0.598 63.573 63.200 -0.376 0.000 0.967 296 S HN 0.095 nan 8.310 nan 0.000 0.499 297 P HA -0.024 nan 4.420 nan 0.000 0.223 297 P C 0.723 178.050 177.300 0.046 0.000 1.144 297 P CA 0.704 63.835 63.100 0.051 0.000 0.783 297 P CB 0.076 31.828 31.700 0.088 0.000 0.771 298 N N -0.394 118.317 118.700 0.018 0.000 2.459 298 N HA -0.093 4.626 4.740 -0.035 0.000 0.181 298 N C 1.081 176.577 175.510 -0.024 0.000 1.046 298 N CA 0.846 53.924 53.050 0.047 0.000 0.904 298 N CB -0.352 38.153 38.487 0.029 0.000 0.964 298 N HN 0.356 nan 8.380 nan 0.000 0.444 299 E N -0.359 119.761 120.200 -0.132 0.000 2.476 299 E HA 0.100 4.428 4.350 -0.035 0.000 0.196 299 E C 1.041 177.506 176.600 -0.224 0.000 1.029 299 E CA -0.142 56.094 56.400 -0.272 0.000 0.896 299 E CB 0.386 29.904 29.700 -0.303 0.000 1.012 299 E HN 0.248 nan 8.360 nan 0.000 0.475 300 K N 1.027 121.402 120.400 -0.041 0.000 2.044 300 K HA -0.194 4.105 4.320 -0.035 0.000 0.210 300 K C 2.108 178.821 176.600 0.187 0.000 1.049 300 K CA 1.725 58.090 56.287 0.130 0.000 0.927 300 K CB -0.140 32.455 32.500 0.158 0.000 0.713 300 K HN 0.396 nan 8.250 nan 0.000 0.443 301 H N -0.291 118.838 119.070 0.097 0.000 2.548 301 H HA 0.109 4.644 4.556 -0.035 0.000 0.268 301 H C 0.757 176.135 175.328 0.085 0.000 0.975 301 H CA -0.056 56.036 56.048 0.074 0.000 1.195 301 H CB -0.379 29.405 29.762 0.035 0.000 1.397 301 H HN 0.044 nan 8.280 nan 0.000 0.572 302 L N 1.220 122.257 121.223 -0.310 0.000 2.476 302 L HA 0.257 4.576 4.340 -0.035 0.000 0.255 302 L C 1.362 178.253 176.870 0.034 0.000 1.218 302 L CA -0.035 54.693 54.840 -0.187 0.000 0.819 302 L CB 0.420 42.303 42.059 -0.292 0.000 1.119 302 L HN 0.215 nan 8.230 nan 0.000 0.485 303 G N 0.155 108.962 108.800 0.011 0.000 2.651 303 G HA2 0.387 4.326 3.960 -0.035 0.000 0.260 303 G HA3 0.387 4.326 3.960 -0.035 0.000 0.260 303 G C -0.227 174.755 174.900 0.136 0.000 1.216 303 G CA -0.769 44.370 45.100 0.064 0.000 0.913 303 G HN 0.442 nan 8.290 nan 0.000 0.535 304 I N 0.572 121.230 120.570 0.145 0.000 2.471 304 I HA 0.129 4.278 4.170 -0.035 0.000 0.286 304 I C 0.229 176.378 176.117 0.052 0.000 1.079 304 I CA 0.170 61.574 61.300 0.173 0.000 1.398 304 I CB 0.643 38.758 38.000 0.192 0.000 1.403 304 I HN 0.423 nan 8.210 nan 0.000 0.530 305 E N 5.408 125.551 120.200 -0.095 0.000 2.191 305 E HA 0.367 4.696 4.350 -0.035 0.000 0.278 305 E C -0.930 175.495 176.600 -0.292 0.000 0.972 305 E CA -0.858 55.366 56.400 -0.294 0.000 0.804 305 E CB 2.391 31.599 29.700 -0.821 0.000 1.110 305 E HN 0.318 nan 8.360 nan 0.000 0.394 306 V N 2.226 121.855 119.914 -0.475 0.000 2.455 306 V HA 0.333 4.432 4.120 -0.035 0.000 0.273 306 V C 0.631 176.590 176.094 -0.224 0.000 1.045 306 V CA -0.227 61.477 62.300 -0.993 0.000 0.976 306 V CB 0.909 32.137 31.823 -0.992 0.000 0.993 306 V HN 0.807 nan 8.190 nan 0.000 0.475 307 G N 3.436 112.202 108.800 -0.057 0.000 3.114 307 G HA2 0.488 4.427 3.960 -0.035 0.000 0.320 307 G HA3 0.488 4.427 3.960 -0.035 0.000 0.320 307 G C 0.129 175.202 174.900 0.288 0.000 1.453 307 G CA -0.160 44.856 45.100 -0.140 0.000 1.084 307 G HN 0.816 nan 8.290 nan 0.000 0.516 308 S N 1.562 117.416 115.700 0.258 0.000 2.606 308 S HA 0.190 4.639 4.470 -0.035 0.000 0.257 308 S C 1.631 176.308 174.600 0.128 0.000 1.327 308 S CA -0.289 58.044 58.200 0.222 0.000 0.984 308 S CB 1.732 64.980 63.200 0.080 0.000 0.941 308 S HN 0.552 nan 8.310 nan 0.000 0.576 309 K N 0.190 120.408 120.400 -0.303 0.000 2.044 309 K HA -0.158 4.141 4.320 -0.035 0.000 0.210 309 K C 2.020 178.518 176.600 -0.169 0.000 1.049 309 K CA 1.982 57.878 56.287 -0.653 0.000 0.927 309 K CB -0.993 30.819 32.500 -1.146 0.000 0.713 309 K HN 0.751 nan 8.250 nan 0.000 0.443 310 T N 0.002 114.513 114.554 -0.071 0.000 2.746 310 T HA -0.191 4.138 4.350 -0.035 0.000 0.267 310 T C 1.162 175.888 174.700 0.043 0.000 1.039 310 T CA 1.591 63.692 62.100 0.001 0.000 1.142 310 T CB -0.383 68.526 68.868 0.069 0.000 0.866 310 T HN 0.528 nan 8.240 nan 0.000 0.444 311 W N 1.566 122.832 121.300 -0.057 0.000 2.355 311 W HA -0.027 4.609 4.660 -0.040 0.000 0.309 311 W C 1.842 178.311 176.519 -0.084 0.000 1.206 311 W CA 0.878 58.180 57.345 -0.072 0.000 1.284 311 W CB -0.359 29.051 29.460 -0.084 0.000 1.145 311 W HN 0.167 nan 8.180 nan 0.000 0.502 312 I N 0.302 121.005 120.570 0.222 0.000 2.179 312 I HA -0.287 3.862 4.170 -0.035 0.000 0.242 312 I C 2.243 178.333 176.117 -0.045 0.000 1.088 312 I CA 1.744 63.108 61.300 0.108 0.000 1.357 312 I CB -0.859 37.319 38.000 0.297 0.000 1.051 312 I HN -0.017 nan 8.210 nan 0.000 0.409 313 E N 1.159 121.340 120.200 -0.031 0.000 2.035 313 E HA -0.323 4.006 4.350 -0.035 0.000 0.204 313 E C 1.762 178.270 176.600 -0.155 0.000 1.025 313 E CA 2.310 58.669 56.400 -0.069 0.000 0.835 313 E CB -0.211 29.450 29.700 -0.064 0.000 0.764 313 E HN 0.399 nan 8.360 nan 0.000 0.457 314 D N -0.619 119.655 120.400 -0.211 0.000 2.126 314 D HA -0.240 4.379 4.640 -0.035 0.000 0.190 314 D C 1.828 177.897 176.300 -0.385 0.000 1.001 314 D CA 1.432 55.266 54.000 -0.277 0.000 0.841 314 D CB -0.465 40.157 40.800 -0.296 0.000 0.949 314 D HN 0.245 nan 8.370 nan 0.000 0.446 315 F N 0.678 120.163 119.950 -0.775 0.000 2.120 315 F HA -0.196 4.306 4.527 -0.041 0.000 0.300 315 F C 2.191 177.674 175.800 -0.528 0.000 1.095 315 F CA 1.471 58.908 58.000 -0.939 0.000 1.249 315 F CB -0.169 37.861 39.000 -1.617 0.000 0.995 315 F HN 0.037 nan 8.300 nan 0.000 0.480 316 I N 0.179 120.517 120.570 -0.387 0.000 2.264 316 I HA -0.326 3.822 4.170 -0.035 0.000 0.248 316 I C 2.523 178.452 176.117 -0.313 0.000 1.111 316 I CA 1.775 62.894 61.300 -0.301 0.000 1.382 316 I CB -1.008 36.928 38.000 -0.106 0.000 1.060 316 I HN 0.350 nan 8.210 nan 0.000 0.418 317 T N -0.217 114.166 114.554 -0.285 0.000 2.867 317 T HA -0.173 4.156 4.350 -0.035 0.000 0.268 317 T C 1.786 176.340 174.700 -0.243 0.000 1.057 317 T CA 1.030 62.999 62.100 -0.218 0.000 1.136 317 T CB -0.323 68.438 68.868 -0.178 0.000 0.874 317 T HN 0.522 nan 8.240 nan 0.000 0.466 318 R N 0.381 120.674 120.500 -0.346 0.000 2.362 318 R HA 0.337 4.656 4.340 -0.035 0.000 0.227 318 R C 2.138 178.187 176.300 -0.418 0.000 0.905 318 R CA 0.066 55.976 56.100 -0.316 0.000 1.067 318 R CB -0.212 29.917 30.300 -0.285 0.000 1.078 318 R HN 0.261 nan 8.270 nan 0.000 0.516 319 E N 3.634 123.458 120.200 -0.628 0.000 2.187 319 E HA -0.257 4.072 4.350 -0.035 0.000 0.199 319 E C 0.611 177.052 176.600 -0.265 0.000 1.004 319 E CA 1.912 57.838 56.400 -0.790 0.000 0.813 319 E CB -0.157 29.087 29.700 -0.759 0.000 0.736 319 E HN 0.801 nan 8.360 nan 0.000 0.468 320 N N -0.727 117.880 118.700 -0.156 0.000 2.322 320 N HA -0.030 4.689 4.740 -0.035 0.000 0.194 320 N C 1.288 176.793 175.510 -0.008 0.000 1.126 320 N CA 0.719 53.749 53.050 -0.034 0.000 0.845 320 N CB 0.036 38.503 38.487 -0.032 0.000 0.976 320 N HN 0.028 nan 8.380 nan 0.000 0.475 321 T N -2.616 111.918 114.554 -0.034 0.000 3.067 321 T HA 0.015 4.344 4.350 -0.035 0.000 0.257 321 T C 0.882 175.622 174.700 0.066 0.000 1.105 321 T CA -0.151 61.950 62.100 0.002 0.000 1.104 321 T CB -0.351 68.501 68.868 -0.026 0.000 0.925 321 T HN 0.149 nan 8.240 nan 0.000 0.498 322 V N 3.303 123.290 119.914 0.123 0.000 2.572 322 V HA 0.351 4.450 4.120 -0.035 0.000 0.291 322 V C -2.483 173.725 176.094 0.190 0.000 1.039 322 V CA -2.167 60.267 62.300 0.223 0.000 1.055 322 V CB 0.353 32.424 31.823 0.414 0.000 0.969 322 V HN 0.138 nan 8.190 nan 0.000 0.482 323 P HA 0.122 nan 4.420 nan 0.000 0.266 323 P C -0.260 177.118 177.300 0.131 0.000 1.193 323 P CA 0.336 63.510 63.100 0.125 0.000 0.770 323 P CB 0.321 32.089 31.700 0.113 0.000 0.836 324 S N 2.882 118.638 115.700 0.094 0.000 2.645 324 S HA 0.406 4.854 4.470 -0.035 0.000 0.266 324 S C -2.106 172.543 174.600 0.082 0.000 1.258 324 S CA -0.828 57.421 58.200 0.081 0.000 0.990 324 S CB -0.384 62.849 63.200 0.055 0.000 0.967 324 S HN 0.389 nan 8.310 nan 0.000 0.556 325 P HA 0.252 nan 4.420 nan 0.000 0.276 325 P C -0.255 177.078 177.300 0.056 0.000 1.244 325 P CA -0.537 62.608 63.100 0.074 0.000 0.801 325 P CB 0.199 31.928 31.700 0.048 0.000 1.006 326 T N -2.375 112.218 114.554 0.064 0.000 2.882 326 T HA 0.138 4.467 4.350 -0.035 0.000 0.287 326 T C 0.781 175.502 174.700 0.036 0.000 1.014 326 T CA -0.377 61.753 62.100 0.049 0.000 1.049 326 T CB 0.202 69.102 68.868 0.053 0.000 1.001 326 T HN 0.203 nan 8.240 nan 0.000 0.525 327 D N 0.549 120.965 120.400 0.026 0.000 2.265 327 D HA -0.089 4.530 4.640 -0.035 0.000 0.208 327 D C 1.443 177.750 176.300 0.011 0.000 0.977 327 D CA 0.916 54.923 54.000 0.011 0.000 0.871 327 D CB -0.093 40.717 40.800 0.017 0.000 0.925 327 D HN 0.605 nan 8.370 nan 0.000 0.485 328 D N 0.438 120.860 120.400 0.037 0.000 2.224 328 D HA -0.065 4.554 4.640 -0.035 0.000 0.205 328 D C 1.780 178.136 176.300 0.093 0.000 0.965 328 D CA 0.615 54.649 54.000 0.057 0.000 0.852 328 D CB 0.282 41.119 40.800 0.061 0.000 0.947 328 D HN 0.412 nan 8.370 nan 0.000 0.494 329 E N 0.012 120.276 120.200 0.105 0.000 2.035 329 E HA 0.004 4.333 4.350 -0.035 0.000 0.191 329 E C 0.924 177.523 176.600 -0.001 0.000 0.966 329 E CA 0.249 56.771 56.400 0.203 0.000 0.823 329 E CB 0.439 30.290 29.700 0.251 0.000 0.791 329 E HN 0.051 nan 8.360 nan 0.000 0.459 330 V N -0.783 119.080 119.914 -0.085 0.000 2.667 330 V HA 0.509 4.608 4.120 -0.035 0.000 0.308 330 V C -0.829 175.147 176.094 -0.197 0.000 1.048 330 V CA -1.148 61.025 62.300 -0.211 0.000 0.928 330 V CB 1.751 33.459 31.823 -0.193 0.000 1.004 330 V HN 0.352 nan 8.190 nan 0.000 0.444 331 C N 6.958 126.059 119.300 -0.331 0.000 2.319 331 C HA 0.694 5.133 4.460 -0.035 0.000 0.323 331 C C -0.196 174.771 174.990 -0.038 0.000 1.277 331 C CA -0.636 58.245 59.018 -0.227 0.000 1.517 331 C CB -0.788 26.694 27.740 -0.431 0.000 2.206 331 C HN 0.915 nan 8.230 nan 0.000 0.486 332 I N 7.061 127.648 120.570 0.029 0.000 2.331 332 I HA 0.511 4.659 4.170 -0.035 0.000 0.292 332 I C 0.103 176.293 176.117 0.122 0.000 0.998 332 I CA -0.148 61.195 61.300 0.071 0.000 1.267 332 I CB 1.393 39.414 38.000 0.035 0.000 1.386 332 I HN 0.629 nan 8.210 nan 0.000 0.476 333 V N 2.709 122.714 119.914 0.151 0.000 2.876 333 V HA 0.486 4.585 4.120 -0.035 0.000 0.312 333 V C 0.539 176.695 176.094 0.102 0.000 1.085 333 V CA -0.684 61.705 62.300 0.149 0.000 0.945 333 V CB 2.105 34.059 31.823 0.218 0.000 1.017 333 V HN 0.630 nan 8.190 nan 0.000 0.428 334 E N 2.288 122.542 120.200 0.090 0.000 2.072 334 E HA 0.001 4.330 4.350 -0.035 0.000 0.191 334 E C 0.200 176.843 176.600 0.072 0.000 0.985 334 E CA 1.950 58.394 56.400 0.073 0.000 0.801 334 E CB 0.068 29.810 29.700 0.069 0.000 0.750 334 E HN 1.092 nan 8.360 nan 0.000 0.452 335 D N -3.159 117.292 120.400 0.086 0.000 2.664 335 D HA 0.283 4.901 4.640 -0.035 0.000 0.292 335 D C 1.031 177.357 176.300 0.043 0.000 1.214 335 D CA -0.252 53.788 54.000 0.066 0.000 0.932 335 D CB 0.169 41.043 40.800 0.123 0.000 1.420 335 D HN -0.123 nan 8.370 nan 0.000 0.471 336 G N -1.123 107.633 108.800 -0.074 0.000 2.422 336 G HA2 -0.219 3.720 3.960 -0.035 0.000 0.218 336 G HA3 -0.219 3.720 3.960 -0.035 0.000 0.218 336 G C 0.737 175.579 174.900 -0.096 0.000 1.140 336 G CA 0.680 45.704 45.100 -0.126 0.000 0.775 336 G HN 0.456 nan 8.290 nan 0.000 0.545 337 Y N 0.486 120.803 120.300 0.028 0.000 2.181 337 Y HA -0.049 4.479 4.550 -0.035 0.000 0.288 337 Y C 2.670 178.565 175.900 -0.008 0.000 1.146 337 Y CA 1.391 59.492 58.100 0.002 0.000 1.164 337 Y CB -0.298 38.159 38.460 -0.004 0.000 0.982 337 Y HN 0.301 nan 8.280 nan 0.000 0.515 338 E N -0.275 120.028 120.200 0.171 0.000 2.106 338 E HA -0.216 4.113 4.350 -0.035 0.000 0.192 338 E C 2.036 178.668 176.600 0.054 0.000 0.984 338 E CA 0.913 57.375 56.400 0.102 0.000 0.806 338 E CB -0.333 29.434 29.700 0.112 0.000 0.750 338 E HN 0.425 nan 8.360 nan 0.000 0.458 339 F N 1.925 121.815 119.950 -0.100 0.000 2.069 339 F HA -0.197 4.311 4.527 -0.031 0.000 0.298 339 F C 2.451 178.066 175.800 -0.309 0.000 1.113 339 F CA 2.107 59.951 58.000 -0.259 0.000 1.214 339 F CB -0.443 38.330 39.000 -0.379 0.000 0.978 339 F HN -0.124 nan 8.300 nan 0.000 0.474 340 R N 0.337 120.556 120.500 -0.468 0.000 2.096 340 R HA -0.194 4.124 4.340 -0.035 0.000 0.240 340 R C 2.480 178.560 176.300 -0.367 0.000 1.139 340 R CA 2.119 57.913 56.100 -0.510 0.000 0.952 340 R CB -0.306 29.876 30.300 -0.195 0.000 0.854 340 R HN 0.310 nan 8.270 nan 0.000 0.436 341 R N -0.238 120.142 120.500 -0.199 0.000 2.075 341 R HA -0.081 4.238 4.340 -0.035 0.000 0.232 341 R C 2.155 178.374 176.300 -0.134 0.000 1.126 341 R CA 1.366 57.392 56.100 -0.124 0.000 0.963 341 R CB -0.115 30.158 30.300 -0.044 0.000 0.858 341 R HN 0.282 nan 8.270 nan 0.000 0.435 342 E N 0.129 120.245 120.200 -0.141 0.000 2.112 342 E HA -0.133 4.196 4.350 -0.035 0.000 0.190 342 E C 1.693 178.233 176.600 -0.100 0.000 0.979 342 E CA 0.768 57.145 56.400 -0.038 0.000 0.814 342 E CB -0.205 29.576 29.700 0.135 0.000 0.762 342 E HN 0.307 nan 8.360 nan 0.000 0.460 343 F N 1.811 121.345 119.950 -0.695 0.000 2.171 343 F HA -0.206 4.303 4.527 -0.031 0.000 0.300 343 F C 2.192 177.712 175.800 -0.466 0.000 1.090 343 F CA 1.126 58.603 58.000 -0.872 0.000 1.293 343 F CB 0.400 38.369 39.000 -1.718 0.000 1.013 343 F HN -0.044 nan 8.300 nan 0.000 0.486 344 E N 0.578 120.559 120.200 -0.364 0.000 2.107 344 E HA -0.154 4.175 4.350 -0.035 0.000 0.191 344 E C 1.964 178.446 176.600 -0.196 0.000 0.982 344 E CA 1.115 57.341 56.400 -0.290 0.000 0.809 344 E CB -0.136 29.448 29.700 -0.193 0.000 0.756 344 E HN 0.299 nan 8.360 nan 0.000 0.459 345 K N -0.176 120.145 120.400 -0.132 0.000 2.152 345 K HA -0.049 4.249 4.320 -0.035 0.000 0.206 345 K C 1.474 178.043 176.600 -0.052 0.000 1.048 345 K CA 0.821 57.069 56.287 -0.065 0.000 0.933 345 K CB -0.026 32.460 32.500 -0.022 0.000 0.721 345 K HN 0.150 nan 8.250 nan 0.000 0.447 346 L N -0.784 120.397 121.223 -0.069 0.000 2.592 346 L HA 0.133 4.452 4.340 -0.035 0.000 0.227 346 L C 1.045 177.871 176.870 -0.074 0.000 1.127 346 L CA 0.334 55.162 54.840 -0.021 0.000 0.884 346 L CB 0.274 42.384 42.059 0.085 0.000 1.065 346 L HN 0.479 nan 8.230 nan 0.000 0.457 347 G N -0.861 107.847 108.800 -0.153 0.000 2.184 347 G HA2 -0.083 3.856 3.960 -0.035 0.000 0.206 347 G HA3 -0.083 3.856 3.960 -0.035 0.000 0.206 347 G C 0.678 175.423 174.900 -0.258 0.000 0.995 347 G CA -0.254 44.762 45.100 -0.141 0.000 0.651 347 G HN 0.728 nan 8.290 nan 0.000 0.511 348 G N -0.278 108.186 108.800 -0.560 0.000 2.512 348 G HA2 0.233 4.172 3.960 -0.035 0.000 0.240 348 G HA3 0.233 4.172 3.960 -0.035 0.000 0.240 348 G C 1.264 175.624 174.900 -0.900 0.000 1.246 348 G CA 1.875 46.412 45.100 -0.938 0.000 0.919 348 G HN 1.873 nan 8.290 nan 0.000 0.577 349 A N -1.187 121.412 122.820 -0.368 0.000 2.014 349 A HA 0.185 4.484 4.320 -0.035 0.000 0.218 349 A C 1.861 179.650 177.584 0.342 0.000 1.163 349 A CA 2.301 54.460 52.037 0.204 0.000 0.652 349 A CB -0.320 18.896 19.000 0.359 0.000 0.808 349 A HN 0.622 nan 8.150 nan 0.000 0.449 350 D N -0.466 120.039 120.400 0.176 0.000 2.317 350 D HA -0.058 4.560 4.640 -0.035 0.000 0.211 350 D C 0.995 177.400 176.300 0.175 0.000 0.966 350 D CA 0.653 54.768 54.000 0.191 0.000 0.876 350 D CB -0.129 40.740 40.800 0.115 0.000 0.927 350 D HN 0.516 nan 8.370 nan 0.000 0.519 351 N N -0.320 118.470 118.700 0.150 0.000 2.299 351 N HA -0.042 4.677 4.740 -0.035 0.000 0.246 351 N C -0.792 174.882 175.510 0.272 0.000 1.254 351 N CA -0.435 52.707 53.050 0.153 0.000 0.879 351 N CB 0.514 39.041 38.487 0.067 0.000 1.214 351 N HN 0.001 nan 8.380 nan 0.000 0.510 352 W N 1.188 122.578 121.300 0.151 0.000 2.529 352 W HA 0.387 5.016 4.660 -0.052 0.000 0.319 352 W C 0.766 177.491 176.519 0.342 0.000 1.362 352 W CA -0.187 57.331 57.345 0.289 0.000 1.348 352 W CB 0.223 29.971 29.460 0.479 0.000 1.403 352 W HN 0.163 nan 8.180 nan 0.000 0.519 353 G N 4.937 114.081 108.800 0.573 0.000 2.797 353 G HA2 0.053 3.992 3.960 -0.035 0.000 0.209 353 G HA3 0.053 3.992 3.960 -0.035 0.000 0.209 353 G C -0.064 175.109 174.900 0.455 0.000 1.080 353 G CA -0.397 44.908 45.100 0.342 0.000 0.897 353 G HN 0.344 nan 8.290 nan 0.000 0.641 354 K N 0.119 120.836 120.400 0.529 0.000 2.208 354 K HA 0.744 5.043 4.320 -0.035 0.000 0.247 354 K C -0.742 175.989 176.600 0.219 0.000 0.953 354 K CA -0.806 55.690 56.287 0.349 0.000 0.837 354 K CB 2.763 35.347 32.500 0.140 0.000 1.131 354 K HN 0.008 nan 8.250 nan 0.000 0.431 355 V N 2.956 122.707 119.914 -0.272 0.000 2.649 355 V HA 0.449 4.548 4.120 -0.035 0.000 0.292 355 V C -1.406 174.542 176.094 -0.244 0.000 1.055 355 V CA -0.261 61.863 62.300 -0.294 0.000 1.023 355 V CB 0.056 31.412 31.823 -0.778 0.000 0.992 355 V HN 0.696 nan 8.190 nan 0.000 0.480 356 F N 6.446 126.441 119.950 0.074 0.000 2.495 356 F HA 0.634 5.132 4.527 -0.048 0.000 0.327 356 F C 0.120 175.882 175.800 -0.062 0.000 1.103 356 F CA -0.664 57.366 58.000 0.050 0.000 0.949 356 F CB 2.094 41.163 39.000 0.116 0.000 1.142 356 F HN 0.376 nan 8.300 nan 0.000 0.457 357 M N 4.783 124.448 119.600 0.109 0.000 2.181 357 M HA 0.487 4.946 4.480 -0.035 0.000 0.323 357 M C -1.813 174.518 176.300 0.053 0.000 1.004 357 M CA -0.697 54.618 55.300 0.024 0.000 0.941 357 M CB 1.409 33.989 32.600 -0.033 0.000 1.579 357 M HN 0.309 nan 8.290 nan 0.000 0.427 358 V N 6.896 126.813 119.914 0.005 0.000 2.370 358 V HA 0.326 4.425 4.120 -0.035 0.000 0.283 358 V C 1.040 177.146 176.094 0.020 0.000 1.023 358 V CA -0.498 61.800 62.300 -0.003 0.000 0.857 358 V CB 1.393 33.152 31.823 -0.106 0.000 0.985 358 V HN 0.856 nan 8.190 nan 0.000 0.443 359 K N 1.731 122.152 120.400 0.035 0.000 2.057 359 K HA -0.010 4.288 4.320 -0.035 0.000 0.206 359 K C 0.587 177.216 176.600 0.049 0.000 1.050 359 K CA 1.065 57.377 56.287 0.041 0.000 0.935 359 K CB 0.224 32.749 32.500 0.042 0.000 0.715 359 K HN 0.690 nan 8.250 nan 0.000 0.439 360 D N -0.005 120.420 120.400 0.041 0.000 2.629 360 D HA 0.081 4.700 4.640 -0.035 0.000 0.250 360 D C 0.821 177.124 176.300 0.005 0.000 1.126 360 D CA -0.239 53.786 54.000 0.041 0.000 0.852 360 D CB 1.437 42.265 40.800 0.047 0.000 1.335 360 D HN -0.019 nan 8.370 nan 0.000 0.518 361 M N 1.400 120.997 119.600 -0.006 0.000 2.374 361 M HA 0.018 4.476 4.480 -0.035 0.000 0.264 361 M C 0.490 176.712 176.300 -0.130 0.000 1.067 361 M CA 0.546 55.791 55.300 -0.092 0.000 1.103 361 M CB -0.289 32.216 32.600 -0.159 0.000 1.402 361 M HN 0.080 nan 8.290 nan 0.000 0.444 362 D N 1.988 122.343 120.400 -0.075 0.000 2.570 362 D HA 0.204 4.823 4.640 -0.035 0.000 0.243 362 D C 1.176 177.313 176.300 -0.272 0.000 1.171 362 D CA 2.149 56.104 54.000 -0.075 0.000 0.879 362 D CB 0.258 41.095 40.800 0.061 0.000 1.143 362 D HN 0.641 nan 8.370 nan 0.000 0.511 363 G N 2.931 111.417 108.800 -0.524 0.000 2.278 363 G HA2 -0.238 3.701 3.960 -0.035 0.000 0.210 363 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.210 363 G C 1.144 175.727 174.900 -0.528 0.000 1.000 363 G CA 0.196 44.634 45.100 -1.104 0.000 0.635 363 G HN 0.512 nan 8.290 nan 0.000 0.495 364 L N 0.477 121.506 121.223 -0.323 0.000 2.418 364 L HA 0.208 4.527 4.340 -0.035 0.000 0.218 364 L C 1.225 177.984 176.870 -0.184 0.000 1.125 364 L CA 0.712 55.422 54.840 -0.216 0.000 0.835 364 L CB -0.253 41.668 42.059 -0.229 0.000 0.953 364 L HN 0.334 nan 8.230 nan 0.000 0.454 365 N N 0.648 119.230 118.700 -0.197 0.000 2.740 365 N HA -0.227 4.492 4.740 -0.035 0.000 0.248 365 N C -0.095 175.292 175.510 -0.206 0.000 1.062 365 N CA 0.927 53.876 53.050 -0.169 0.000 0.704 365 N CB -1.056 37.354 38.487 -0.130 0.000 0.968 365 N HN 0.357 nan 8.380 nan 0.000 0.547 366 M N 0.975 120.431 119.600 -0.241 0.000 2.066 366 M HA 0.141 4.600 4.480 -0.035 0.000 0.340 366 M C -0.303 175.832 176.300 -0.275 0.000 1.053 366 M CA -0.206 54.915 55.300 -0.298 0.000 0.983 366 M CB 0.712 33.104 32.600 -0.347 0.000 1.520 366 M HN -0.039 nan 8.290 nan 0.000 0.428 367 T N 6.818 121.223 114.554 -0.248 0.000 2.799 367 T HA 0.381 4.710 4.350 -0.035 0.000 0.296 367 T C -0.173 174.363 174.700 -0.273 0.000 0.947 367 T CA 0.046 62.012 62.100 -0.224 0.000 1.141 367 T CB 0.178 68.936 68.868 -0.183 0.000 0.891 367 T HN 0.587 nan 8.240 nan 0.000 0.533 368 M N 3.506 122.934 119.600 -0.287 0.000 2.531 368 M HA 0.417 4.876 4.480 -0.035 0.000 0.286 368 M C -2.610 173.485 176.300 -0.342 0.000 1.232 368 M CA -2.717 52.371 55.300 -0.353 0.000 0.877 368 M CB 1.692 34.097 32.600 -0.325 0.000 1.726 368 M HN 0.203 nan 8.290 nan 0.000 0.463 369 P HA 0.163 nan 4.420 nan 0.000 0.269 369 P C -0.801 176.377 177.300 -0.203 0.000 1.209 369 P CA -0.056 62.746 63.100 -0.497 0.000 0.776 369 P CB 0.352 31.371 31.700 -1.135 0.000 0.876 370 K N 3.493 123.842 120.400 -0.084 0.000 2.350 370 K HA 0.215 4.514 4.320 -0.035 0.000 0.279 370 K C -2.083 174.568 176.600 0.085 0.000 1.027 370 K CA -1.374 54.918 56.287 0.008 0.000 0.969 370 K CB -0.589 31.926 32.500 0.024 0.000 0.954 370 K HN 0.369 nan 8.250 nan 0.000 0.474 371 P HA -0.121 nan 4.420 nan 0.000 0.267 371 P C 0.770 178.145 177.300 0.125 0.000 1.195 371 P CA 0.847 64.015 63.100 0.114 0.000 0.773 371 P CB 0.472 32.222 31.700 0.082 0.000 0.837 372 G N 1.041 109.923 108.800 0.136 0.000 2.279 372 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.223 372 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.223 372 G C 0.141 175.124 174.900 0.139 0.000 1.015 372 G CA -0.276 44.891 45.100 0.113 0.000 0.621 372 G HN 0.568 nan 8.290 nan 0.000 0.506 373 F N 3.722 123.696 119.950 0.041 0.000 2.572 373 F HA 0.454 4.959 4.527 -0.035 0.000 0.370 373 F C 0.650 176.490 175.800 0.067 0.000 1.103 373 F CA 0.941 58.969 58.000 0.046 0.000 1.286 373 F CB 0.624 39.648 39.000 0.041 0.000 1.105 373 F HN 0.521 nan 8.300 nan 0.000 0.583 374 D N 3.906 124.153 120.400 -0.256 0.000 2.946 374 D HA 0.041 4.660 4.640 -0.035 0.000 0.337 374 D C 0.297 176.485 176.300 -0.188 0.000 1.332 374 D CA -0.623 53.349 54.000 -0.048 0.000 0.935 374 D CB 0.164 40.974 40.800 0.016 0.000 1.440 374 D HN 0.463 nan 8.370 nan 0.000 0.540 375 L N 0.527 121.713 121.223 -0.061 0.000 2.081 375 L HA -0.142 4.177 4.340 -0.035 0.000 0.212 375 L C 1.963 178.780 176.870 -0.088 0.000 1.080 375 L CA 2.071 56.872 54.840 -0.066 0.000 0.754 375 L CB -0.848 41.162 42.059 -0.082 0.000 0.893 375 L HN 0.393 nan 8.230 nan 0.000 0.433 376 E N -0.147 119.996 120.200 -0.096 0.000 2.085 376 E HA -0.239 4.090 4.350 -0.035 0.000 0.194 376 E C 1.845 178.337 176.600 -0.180 0.000 0.994 376 E CA 1.726 58.068 56.400 -0.097 0.000 0.801 376 E CB -0.422 29.233 29.700 -0.075 0.000 0.743 376 E HN 0.627 nan 8.360 nan 0.000 0.453 377 D N 0.022 120.200 120.400 -0.370 0.000 2.224 377 D HA -0.075 4.544 4.640 -0.035 0.000 0.205 377 D C 2.072 178.180 176.300 -0.320 0.000 0.965 377 D CA 0.400 54.106 54.000 -0.490 0.000 0.852 377 D CB -0.065 40.060 40.800 -1.126 0.000 0.947 377 D HN -0.010 nan 8.370 nan 0.000 0.494 378 V N 0.498 120.264 119.914 -0.247 0.000 2.307 378 V HA -0.169 3.929 4.120 -0.035 0.000 0.245 378 V C 2.416 178.466 176.094 -0.073 0.000 1.045 378 V CA 1.268 63.540 62.300 -0.047 0.000 1.024 378 V CB -0.496 31.340 31.823 0.022 0.000 0.651 378 V HN 0.157 nan 8.190 nan 0.000 0.449 379 V N -0.460 119.415 119.914 -0.066 0.000 2.515 379 V HA -0.227 3.872 4.120 -0.035 0.000 0.250 379 V C 2.451 178.519 176.094 -0.042 0.000 1.058 379 V CA 2.145 64.418 62.300 -0.045 0.000 1.064 379 V CB -0.341 31.481 31.823 -0.002 0.000 0.675 379 V HN 0.525 nan 8.190 nan 0.000 0.461 380 K N -0.049 120.319 120.400 -0.053 0.000 2.057 380 K HA -0.028 4.271 4.320 -0.035 0.000 0.207 380 K C 1.894 178.473 176.600 -0.034 0.000 1.049 380 K CA 2.151 58.414 56.287 -0.040 0.000 0.931 380 K CB -0.283 32.187 32.500 -0.052 0.000 0.714 380 K HN 0.540 nan 8.250 nan 0.000 0.440 381 I N 0.144 120.688 120.570 -0.043 0.000 2.353 381 I HA -0.208 3.941 4.170 -0.035 0.000 0.248 381 I C 2.034 178.115 176.117 -0.060 0.000 1.119 381 I CA 0.774 62.054 61.300 -0.033 0.000 1.417 381 I CB -0.086 37.906 38.000 -0.013 0.000 1.078 381 I HN 0.168 nan 8.210 nan 0.000 0.421 382 M N 0.168 119.702 119.600 -0.110 0.000 2.394 382 M HA 0.246 4.704 4.480 -0.035 0.000 0.266 382 M C 0.971 177.217 176.300 -0.089 0.000 1.098 382 M CA 0.693 55.866 55.300 -0.212 0.000 1.149 382 M CB -0.754 31.585 32.600 -0.435 0.000 1.369 382 M HN 0.292 nan 8.290 nan 0.000 0.450 383 G N -0.183 108.602 108.800 -0.025 0.000 2.885 383 G HA2 -0.096 3.843 3.960 -0.035 0.000 0.685 383 G HA3 -0.096 3.843 3.960 -0.035 0.000 0.685 383 G C 0.212 175.153 174.900 0.068 0.000 1.216 383 G CA -0.259 44.868 45.100 0.046 0.000 0.790 383 G HN 0.145 nan 8.290 nan 0.000 0.631 384 S N 0.313 116.047 115.700 0.057 0.000 2.447 384 S HA -0.021 4.428 4.470 -0.035 0.000 0.233 384 S C 1.565 176.212 174.600 0.078 0.000 1.006 384 S CA 1.669 59.905 58.200 0.061 0.000 0.957 384 S CB 0.005 63.235 63.200 0.051 0.000 0.773 384 S HN 0.628 nan 8.310 nan 0.000 0.507 385 D N -0.404 120.047 120.400 0.085 0.000 2.360 385 D HA 0.136 4.754 4.640 -0.035 0.000 0.210 385 D C 0.101 176.445 176.300 0.074 0.000 1.047 385 D CA -0.132 53.911 54.000 0.072 0.000 0.854 385 D CB -0.081 40.753 40.800 0.056 0.000 0.936 385 D HN 0.401 nan 8.370 nan 0.000 0.514 386 Y N 2.420 122.706 120.300 -0.023 0.000 2.805 386 Y HA -0.073 4.456 4.550 -0.035 0.000 0.331 386 Y C 0.404 176.259 175.900 -0.074 0.000 1.241 386 Y CA 0.371 58.443 58.100 -0.047 0.000 1.546 386 Y CB 0.285 38.709 38.460 -0.060 0.000 1.248 386 Y HN -0.151 nan 8.280 nan 0.000 0.559 387 E N 5.475 125.439 120.200 -0.394 0.000 2.146 387 E HA 0.327 4.656 4.350 -0.035 0.000 0.282 387 E C -1.246 175.184 176.600 -0.285 0.000 0.989 387 E CA -0.646 55.602 56.400 -0.253 0.000 0.799 387 E CB 1.962 31.536 29.700 -0.211 0.000 1.088 387 E HN 0.434 nan 8.360 nan 0.000 0.397 388 V N 3.494 123.307 119.914 -0.168 0.000 2.628 388 V HA 0.176 4.275 4.120 -0.035 0.000 0.306 388 V C -0.933 175.054 176.094 -0.179 0.000 1.045 388 V CA -0.824 61.348 62.300 -0.214 0.000 0.905 388 V CB 2.006 33.524 31.823 -0.507 0.000 0.997 388 V HN 0.555 nan 8.190 nan 0.000 0.436 389 D N 3.851 124.168 120.400 -0.139 0.000 2.371 389 D HA 0.396 5.015 4.640 -0.035 0.000 0.256 389 D C -0.096 176.182 176.300 -0.036 0.000 1.193 389 D CA 0.612 54.561 54.000 -0.086 0.000 0.881 389 D CB 1.116 41.847 40.800 -0.116 0.000 1.143 389 D HN 0.699 nan 8.370 nan 0.000 0.473 390 T N 2.326 116.898 114.554 0.031 0.000 2.863 390 T HA 0.505 4.834 4.350 -0.035 0.000 0.285 390 T C 0.540 175.330 174.700 0.152 0.000 1.009 390 T CA -0.678 61.495 62.100 0.122 0.000 0.989 390 T CB 1.088 70.046 68.868 0.149 0.000 1.004 390 T HN 0.136 nan 8.240 nan 0.000 0.455 391 I N 2.353 123.010 120.570 0.146 0.000 2.371 391 I HA 0.183 4.331 4.170 -0.035 0.000 0.290 391 I C 0.295 176.527 176.117 0.191 0.000 1.028 391 I CA -0.497 60.860 61.300 0.095 0.000 1.345 391 I CB 0.688 38.691 38.000 0.004 0.000 1.407 391 I HN 0.548 nan 8.210 nan 0.000 0.501 392 D N 6.937 127.459 120.400 0.203 0.000 2.483 392 D HA 0.102 4.721 4.640 -0.035 0.000 0.220 392 D C 1.104 177.403 176.300 -0.002 0.000 1.173 392 D CA -0.192 53.891 54.000 0.138 0.000 0.964 392 D CB 0.868 41.960 40.800 0.486 0.000 1.046 392 D HN 0.307 nan 8.370 nan 0.000 0.517 393 V N 4.031 123.857 119.914 -0.147 0.000 2.233 393 V HA -0.358 3.741 4.120 -0.035 0.000 0.252 393 V C 1.758 177.908 176.094 0.093 0.000 1.063 393 V CA 1.697 63.945 62.300 -0.087 0.000 1.032 393 V CB -0.941 30.759 31.823 -0.205 0.000 0.645 393 V HN 0.559 nan 8.190 nan 0.000 0.446 394 Y N 0.098 120.443 120.300 0.074 0.000 2.333 394 Y HA -0.114 4.414 4.550 -0.036 0.000 0.290 394 Y C 2.377 178.471 175.900 0.324 0.000 1.144 394 Y CA 1.340 59.538 58.100 0.163 0.000 1.228 394 Y CB -0.946 37.541 38.460 0.044 0.000 0.985 394 Y HN 0.368 nan 8.280 nan 0.000 0.542 395 N N -0.153 118.816 118.700 0.449 0.000 2.422 395 N HA -0.080 4.639 4.740 -0.035 0.000 0.181 395 N C -0.002 175.494 175.510 -0.024 0.000 1.080 395 N CA 0.346 53.611 53.050 0.359 0.000 0.893 395 N CB 0.039 38.752 38.487 0.377 0.000 0.973 395 N HN 0.006 nan 8.380 nan 0.000 0.456 396 Q N -0.290 119.477 119.800 -0.056 0.000 2.451 396 Q HA -0.158 4.161 4.340 -0.035 0.000 0.305 396 Q C -0.978 174.835 176.000 -0.312 0.000 1.345 396 Q CA 0.683 56.332 55.803 -0.256 0.000 0.854 396 Q CB -2.151 26.251 28.738 -0.559 0.000 1.162 396 Q HN 0.337 nan 8.270 nan 0.000 0.440 397 S N -0.937 114.633 115.700 -0.217 0.000 2.697 397 S HA 0.750 5.199 4.470 -0.035 0.000 0.289 397 S C -0.118 174.256 174.600 -0.375 0.000 1.149 397 S CA -0.239 57.752 58.200 -0.348 0.000 0.850 397 S CB 2.344 65.288 63.200 -0.426 0.000 1.151 397 S HN 0.361 nan 8.310 nan 0.000 0.491 398 T N -0.067 114.171 114.554 -0.527 0.000 2.841 398 T HA 0.810 5.138 4.350 -0.035 0.000 0.283 398 T C -1.591 172.745 174.700 -0.607 0.000 1.000 398 T CA -0.341 61.541 62.100 -0.362 0.000 0.977 398 T CB 0.577 69.392 68.868 -0.089 0.000 0.979 398 T HN 0.463 nan 8.240 nan 0.000 0.446 399 Y N 0.310 120.658 120.300 0.080 0.000 2.669 399 Y HA 0.679 5.208 4.550 -0.035 0.000 0.335 399 Y C 0.555 176.471 175.900 0.027 0.000 1.116 399 Y CA -1.290 56.843 58.100 0.055 0.000 1.081 399 Y CB 1.850 40.388 38.460 0.130 0.000 1.297 399 Y HN 0.696 nan 8.280 nan 0.000 0.484 400 S N 1.858 117.663 115.700 0.174 0.000 2.586 400 S HA 0.675 5.124 4.470 -0.035 0.000 0.274 400 S C -0.838 173.837 174.600 0.126 0.000 1.281 400 S CA -0.581 57.660 58.200 0.067 0.000 1.035 400 S CB 0.499 63.699 63.200 -0.001 0.000 0.962 400 S HN 0.580 nan 8.310 nan 0.000 0.512 401 M N 2.639 122.264 119.600 0.041 0.000 2.322 401 M HA 0.349 4.808 4.480 -0.035 0.000 0.285 401 M C -1.615 174.691 176.300 0.009 0.000 1.119 401 M CA -0.565 54.764 55.300 0.049 0.000 0.953 401 M CB 1.378 33.885 32.600 -0.156 0.000 1.701 401 M HN 0.446 nan 8.290 nan 0.000 0.479 402 K N 2.779 123.219 120.400 0.065 0.000 2.448 402 K HA 0.038 4.337 4.320 -0.035 0.000 0.278 402 K C 0.763 177.396 176.600 0.054 0.000 1.009 402 K CA -0.342 55.977 56.287 0.054 0.000 0.995 402 K CB 0.778 33.328 32.500 0.083 0.000 0.917 402 K HN 0.558 nan 8.250 nan 0.000 0.481 403 L N 3.325 124.575 121.223 0.045 0.000 2.043 403 L HA -0.267 4.051 4.340 -0.035 0.000 0.212 403 L C 1.896 178.833 176.870 0.112 0.000 1.075 403 L CA 2.062 56.925 54.840 0.039 0.000 0.752 403 L CB -0.656 41.410 42.059 0.012 0.000 0.891 403 L HN 0.817 nan 8.230 nan 0.000 0.432 404 D N -2.169 118.285 120.400 0.090 0.000 2.123 404 D HA -0.211 4.407 4.640 -0.035 0.000 0.196 404 D C 1.870 178.229 176.300 0.097 0.000 0.992 404 D CA 1.859 55.912 54.000 0.089 0.000 0.833 404 D CB 0.034 40.878 40.800 0.074 0.000 0.954 404 D HN 0.324 nan 8.370 nan 0.000 0.455 405 T N -0.794 113.820 114.554 0.100 0.000 2.821 405 T HA -0.102 4.227 4.350 -0.035 0.000 0.267 405 T C 1.469 176.186 174.700 0.028 0.000 1.046 405 T CA 0.887 63.036 62.100 0.082 0.000 1.139 405 T CB -0.515 68.430 68.868 0.129 0.000 0.871 405 T HN 0.243 nan 8.240 nan 0.000 0.454 406 F N 2.250 122.148 119.950 -0.087 0.000 2.146 406 F HA -0.017 4.488 4.527 -0.037 0.000 0.298 406 F C 2.529 178.358 175.800 0.048 0.000 1.096 406 F CA 1.259 59.219 58.000 -0.066 0.000 1.275 406 F CB -0.186 38.810 39.000 -0.007 0.000 1.008 406 F HN -0.095 nan 8.300 nan 0.000 0.480 407 R N 0.819 121.419 120.500 0.166 0.000 2.083 407 R HA -0.206 4.113 4.340 -0.035 0.000 0.237 407 R C 2.221 178.553 176.300 0.053 0.000 1.137 407 R CA 2.094 58.264 56.100 0.116 0.000 0.951 407 R CB -0.346 30.030 30.300 0.126 0.000 0.851 407 R HN 0.257 nan 8.270 nan 0.000 0.434 408 K N 0.379 120.798 120.400 0.032 0.000 2.044 408 K HA -0.165 4.134 4.320 -0.035 0.000 0.210 408 K C 2.190 178.778 176.600 -0.019 0.000 1.049 408 K CA 1.918 58.215 56.287 0.018 0.000 0.927 408 K CB -0.268 32.251 32.500 0.031 0.000 0.713 408 K HN 0.242 nan 8.250 nan 0.000 0.443 409 L N -0.356 120.826 121.223 -0.069 0.000 2.141 409 L HA -0.151 4.168 4.340 -0.035 0.000 0.209 409 L C 2.332 179.128 176.870 -0.123 0.000 1.094 409 L CA 0.832 55.615 54.840 -0.095 0.000 0.763 409 L CB -0.301 41.672 42.059 -0.143 0.000 0.908 409 L HN 0.111 nan 8.230 nan 0.000 0.437 410 F N 0.462 120.201 119.950 -0.352 0.000 2.293 410 F HA -0.073 4.430 4.527 -0.039 0.000 0.297 410 F C 2.645 178.350 175.800 -0.159 0.000 1.089 410 F CA 1.098 58.896 58.000 -0.336 0.000 1.377 410 F CB -0.077 38.645 39.000 -0.464 0.000 1.051 410 F HN -0.151 nan 8.300 nan 0.000 0.511 411 R N -0.293 120.188 120.500 -0.031 0.000 2.092 411 R HA -0.124 4.195 4.340 -0.035 0.000 0.231 411 R C 0.394 176.626 176.300 -0.113 0.000 1.119 411 R CA 1.056 57.119 56.100 -0.061 0.000 0.970 411 R CB -0.624 29.681 30.300 0.009 0.000 0.864 411 R HN 0.109 nan 8.270 nan 0.000 0.440 412 D N 1.179 121.521 120.400 -0.096 0.000 2.489 412 D HA -0.042 4.577 4.640 -0.035 0.000 0.237 412 D C 0.903 177.129 176.300 -0.124 0.000 1.212 412 D CA 0.206 54.155 54.000 -0.084 0.000 1.058 412 D CB 0.705 41.476 40.800 -0.049 0.000 1.098 412 D HN 0.213 nan 8.370 nan 0.000 0.509 413 T N 0.245 114.712 114.554 -0.145 0.000 2.995 413 T HA -0.071 4.258 4.350 -0.035 0.000 0.269 413 T C 1.535 176.173 174.700 -0.103 0.000 1.091 413 T CA 0.579 62.579 62.100 -0.167 0.000 1.128 413 T CB 0.205 68.969 68.868 -0.172 0.000 0.891 413 T HN -0.027 nan 8.240 nan 0.000 0.492 414 K N 1.475 121.831 120.400 -0.072 0.000 2.356 414 K HA 0.290 4.589 4.320 -0.035 0.000 0.195 414 K C 0.550 177.130 176.600 -0.033 0.000 1.037 414 K CA -0.043 56.216 56.287 -0.047 0.000 1.014 414 K CB 0.182 32.661 32.500 -0.036 0.000 0.815 414 K HN 0.532 nan 8.250 nan 0.000 0.507 415 N N 0.797 119.476 118.700 -0.034 0.000 2.531 415 N HA 0.235 4.953 4.740 -0.035 0.000 0.268 415 N C -1.286 174.214 175.510 -0.016 0.000 1.023 415 N CA -0.203 52.836 53.050 -0.018 0.000 0.896 415 N CB 0.624 39.106 38.487 -0.008 0.000 1.233 415 N HN -0.124 nan 8.380 nan 0.000 0.512 416 R N 3.936 124.430 120.500 -0.010 0.000 2.818 416 R HA 0.236 4.555 4.340 -0.035 0.000 0.258 416 R C -1.838 174.466 176.300 0.008 0.000 1.797 416 R CA -1.059 55.038 56.100 -0.005 0.000 1.532 416 R CB 1.349 31.630 30.300 -0.032 0.000 1.413 416 R HN 0.444 nan 8.270 nan 0.000 0.622 417 P HA -0.159 nan 4.420 nan 0.000 0.215 417 P C -0.155 177.132 177.300 -0.022 0.000 1.157 417 P CA 1.103 64.192 63.100 -0.018 0.000 0.874 417 P CB 0.347 32.034 31.700 -0.020 0.000 0.790 418 L N -1.751 119.442 121.223 -0.051 0.000 2.333 418 L HA 0.357 4.675 4.340 -0.035 0.000 0.269 418 L C -0.231 176.367 176.870 -0.452 0.000 1.010 418 L CA -0.759 53.947 54.840 -0.224 0.000 0.818 418 L CB 1.218 43.143 42.059 -0.224 0.000 1.306 418 L HN -0.188 nan 8.230 nan 0.000 0.430 419 L N 2.336 123.059 121.223 -0.834 0.000 2.325 419 L HA 0.473 4.791 4.340 -0.035 0.000 0.279 419 L C -1.211 175.213 176.870 -0.744 0.000 1.054 419 L CA -0.594 53.854 54.840 -0.653 0.000 0.804 419 L CB 1.048 42.703 42.059 -0.674 0.000 1.200 419 L HN 0.435 nan 8.230 nan 0.000 0.436 420 Y N 1.285 121.558 120.300 -0.044 0.000 2.536 420 Y HA 0.427 4.955 4.550 -0.036 0.000 0.347 420 Y C -0.040 175.995 175.900 0.226 0.000 1.000 420 Y CA -0.924 57.236 58.100 0.100 0.000 1.051 420 Y CB 2.044 40.595 38.460 0.151 0.000 1.259 420 Y HN 0.517 nan 8.280 nan 0.000 0.468 421 N N 2.442 121.360 118.700 0.363 0.000 2.905 421 N HA 0.201 4.920 4.740 -0.035 0.000 0.255 421 N C -2.002 173.515 175.510 0.011 0.000 1.199 421 N CA -0.406 52.722 53.050 0.130 0.000 0.911 421 N CB 0.768 39.276 38.487 0.036 0.000 1.550 421 N HN 0.487 nan 8.380 nan 0.000 0.599 422 F N 3.040 122.896 119.950 -0.157 0.000 2.408 422 F HA 0.525 5.033 4.527 -0.031 0.000 0.344 422 F C 0.162 175.830 175.800 -0.220 0.000 1.112 422 F CA -0.834 57.025 58.000 -0.234 0.000 1.096 422 F CB 0.809 39.581 39.000 -0.381 0.000 1.129 422 F HN 0.290 nan 8.300 nan 0.000 0.486 423 L N 1.468 122.685 121.223 -0.009 0.000 2.609 423 L HA 0.243 4.562 4.340 -0.035 0.000 0.230 423 L C 0.369 177.114 176.870 -0.209 0.000 1.087 423 L CA 0.137 54.895 54.840 -0.137 0.000 0.874 423 L CB 0.040 41.971 42.059 -0.213 0.000 1.114 423 L HN 0.619 nan 8.230 nan 0.000 0.488 424 S N 2.262 117.894 115.700 -0.114 0.000 2.790 424 S HA 0.397 4.846 4.470 -0.035 0.000 0.202 424 S C -0.447 174.190 174.600 0.063 0.000 1.383 424 S CA -0.202 57.885 58.200 -0.188 0.000 1.026 424 S CB 0.591 63.668 63.200 -0.204 0.000 1.253 424 S HN 0.086 nan 8.310 nan 0.000 0.489 425 L N 2.731 124.107 121.223 0.255 0.000 2.433 425 L HA 0.481 4.800 4.340 -0.035 0.000 0.256 425 L C -0.492 176.644 176.870 0.442 0.000 1.063 425 L CA -0.043 54.949 54.840 0.254 0.000 0.922 425 L CB 0.723 42.840 42.059 0.097 0.000 1.238 425 L HN 0.252 nan 8.230 nan 0.000 0.466 426 E N 3.432 123.841 120.200 0.349 0.000 2.130 426 E HA 0.170 4.499 4.350 -0.035 0.000 0.284 426 E C -0.415 176.215 176.600 0.051 0.000 1.018 426 E CA -0.205 56.222 56.400 0.046 0.000 0.817 426 E CB 0.707 30.337 29.700 -0.115 0.000 1.078 426 E HN 0.542 nan 8.360 nan 0.000 0.396 427 F N 1.490 121.434 119.950 -0.010 0.000 2.698 427 F HA 0.227 4.731 4.527 -0.039 0.000 0.304 427 F C 1.312 177.095 175.800 -0.028 0.000 1.108 427 F CA -0.406 57.585 58.000 -0.015 0.000 1.263 427 F CB -0.228 38.776 39.000 0.006 0.000 1.013 427 F HN 0.220 nan 8.300 nan 0.000 0.532 428 S N -0.419 115.105 115.700 -0.293 0.000 2.547 428 S HA -0.186 4.263 4.470 -0.035 0.000 0.235 428 S C 1.117 175.681 174.600 -0.061 0.000 0.980 428 S CA 1.038 59.110 58.200 -0.213 0.000 0.941 428 S CB -0.670 62.362 63.200 -0.281 0.000 0.763 428 S HN 0.625 nan 8.310 nan 0.000 0.532 429 D N 0.306 120.700 120.400 -0.011 0.000 2.398 429 D HA 0.107 4.725 4.640 -0.035 0.000 0.210 429 D C -0.001 176.333 176.300 0.057 0.000 1.094 429 D CA -0.382 53.627 54.000 0.016 0.000 0.839 429 D CB -0.908 39.898 40.800 0.010 0.000 0.963 429 D HN 0.492 nan 8.370 nan 0.000 0.506 430 N N 0.570 119.327 118.700 0.095 0.000 2.439 430 N HA 0.095 4.813 4.740 -0.035 0.000 0.249 430 N C 0.726 176.282 175.510 0.077 0.000 1.003 430 N CA -0.413 52.690 53.050 0.088 0.000 0.942 430 N CB 0.640 39.182 38.487 0.092 0.000 1.115 430 N HN -0.232 nan 8.380 nan 0.000 0.505 431 N N 2.126 120.853 118.700 0.045 0.000 2.205 431 N HA -0.205 4.514 4.740 -0.035 0.000 0.186 431 N C 1.015 176.541 175.510 0.026 0.000 1.015 431 N CA 0.989 54.057 53.050 0.030 0.000 0.862 431 N CB 0.060 38.558 38.487 0.018 0.000 0.986 431 N HN 0.741 nan 8.380 nan 0.000 0.429 432 E N -0.419 119.795 120.200 0.022 0.000 2.060 432 E HA 0.004 4.333 4.350 -0.035 0.000 0.189 432 E C 1.752 178.348 176.600 -0.005 0.000 0.974 432 E CA 0.384 56.788 56.400 0.006 0.000 0.808 432 E CB 0.132 29.833 29.700 0.003 0.000 0.768 432 E HN 0.045 nan 8.360 nan 0.000 0.453 433 M N 1.683 121.283 119.600 0.000 0.000 2.086 433 M HA -0.158 4.301 4.480 -0.035 0.000 0.261 433 M C 2.138 178.489 176.300 0.085 0.000 1.067 433 M CA 1.620 56.873 55.300 -0.078 0.000 1.116 433 M CB -0.775 31.730 32.600 -0.159 0.000 1.348 433 M HN 0.091 nan 8.290 nan 0.000 0.407 434 K N -0.759 119.800 120.400 0.264 0.000 2.585 434 K HA -0.128 4.170 4.320 -0.035 0.000 0.194 434 K C 0.911 177.574 176.600 0.105 0.000 1.037 434 K CA 1.029 57.478 56.287 0.271 0.000 0.964 434 K CB -0.057 32.520 32.500 0.128 0.000 0.787 434 K HN 0.246 nan 8.250 nan 0.000 0.488 435 E N 0.531 120.749 120.200 0.031 0.000 2.447 435 E HA 0.146 4.475 4.350 -0.035 0.000 0.204 435 E C 1.712 178.255 176.600 -0.094 0.000 0.977 435 E CA 0.215 56.596 56.400 -0.031 0.000 0.950 435 E CB 0.289 29.970 29.700 -0.031 0.000 0.975 435 E HN 0.428 nan 8.360 nan 0.000 0.496 436 I N 0.168 120.649 120.570 -0.148 0.000 2.852 436 I HA 0.101 4.249 4.170 -0.035 0.000 0.264 436 I C 0.913 176.790 176.117 -0.400 0.000 1.179 436 I CA 0.267 61.395 61.300 -0.288 0.000 1.480 436 I CB 0.316 38.086 38.000 -0.384 0.000 1.111 436 I HN -0.155 nan 8.210 nan 0.000 0.441 437 A N 1.780 124.411 122.820 -0.315 0.000 2.522 437 A HA 0.600 4.899 4.320 -0.035 0.000 0.285 437 A C -0.493 177.097 177.584 0.009 0.000 1.198 437 A CA -0.548 51.304 52.037 -0.307 0.000 0.742 437 A CB 0.609 19.175 19.000 -0.724 0.000 1.176 437 A HN 0.025 nan 8.150 nan 0.000 0.444 438 K N 1.987 122.329 120.400 -0.098 0.000 2.306 438 K HA 0.672 4.970 4.320 -0.035 0.000 0.236 438 K C -2.884 173.554 176.600 -0.270 0.000 1.013 438 K CA -2.128 54.090 56.287 -0.115 0.000 0.857 438 K CB 1.815 34.227 32.500 -0.146 0.000 1.214 438 K HN 0.340 nan 8.250 nan 0.000 0.449 439 P HA 0.183 nan 4.420 nan 0.000 0.274 439 P C -2.589 174.283 177.300 -0.713 0.000 1.237 439 P CA -1.427 61.111 63.100 -0.936 0.000 0.793 439 P CB -0.083 31.195 31.700 -0.704 0.000 0.977 440 P HA 0.052 nan 4.420 nan 0.000 0.269 440 P C 1.036 178.047 177.300 -0.481 0.000 1.217 440 P CA -0.007 62.772 63.100 -0.536 0.000 0.783 440 P CB 0.428 31.823 31.700 -0.508 0.000 0.898 441 R N 2.127 122.464 120.500 -0.271 0.000 2.091 441 R HA -0.181 4.138 4.340 -0.035 0.000 0.238 441 R C 2.066 178.258 176.300 -0.181 0.000 1.136 441 R CA 1.861 57.846 56.100 -0.190 0.000 0.959 441 R CB -0.821 29.422 30.300 -0.094 0.000 0.856 441 R HN 0.560 nan 8.270 nan 0.000 0.437 442 F N -0.205 119.635 119.950 -0.183 0.000 2.216 442 F HA -0.088 4.414 4.527 -0.041 0.000 0.300 442 F C 1.668 177.352 175.800 -0.193 0.000 1.085 442 F CA 0.847 58.761 58.000 -0.144 0.000 1.326 442 F CB -0.766 38.160 39.000 -0.124 0.000 1.027 442 F HN -0.208 nan 8.300 nan 0.000 0.497 443 V N 1.107 120.194 119.914 -1.379 0.000 2.307 443 V HA -0.273 3.826 4.120 -0.035 0.000 0.245 443 V C 2.525 178.206 176.094 -0.688 0.000 1.045 443 V CA 2.251 63.773 62.300 -1.298 0.000 1.024 443 V CB -0.983 29.960 31.823 -1.468 0.000 0.651 443 V HN 0.437 nan 8.190 nan 0.000 0.449 444 Q N -0.243 119.266 119.800 -0.486 0.000 2.181 444 Q HA -0.252 4.066 4.340 -0.035 0.000 0.205 444 Q C 2.217 178.137 176.000 -0.132 0.000 0.980 444 Q CA 1.801 57.449 55.803 -0.258 0.000 0.862 444 Q CB -0.185 28.431 28.738 -0.204 0.000 0.905 444 Q HN 0.712 nan 8.270 nan 0.000 0.429 445 E N 0.473 120.606 120.200 -0.111 0.000 2.150 445 E HA -0.132 4.196 4.350 -0.035 0.000 0.193 445 E C 1.915 178.548 176.600 0.055 0.000 0.985 445 E CA 1.138 57.535 56.400 -0.006 0.000 0.814 445 E CB -0.020 29.697 29.700 0.029 0.000 0.752 445 E HN 0.551 nan 8.360 nan 0.000 0.466 446 I N -2.321 118.281 120.570 0.053 0.000 3.941 446 I HA 0.168 4.317 4.170 -0.035 0.000 0.321 446 I C 0.993 177.247 176.117 0.229 0.000 1.284 446 I CA -0.396 61.008 61.300 0.172 0.000 1.226 446 I CB 0.551 38.693 38.000 0.236 0.000 1.045 446 I HN -0.207 nan 8.210 nan 0.000 0.420 447 S N 1.513 117.288 115.700 0.126 0.000 2.544 447 S HA 0.116 4.564 4.470 -0.035 0.000 0.290 447 S C 1.045 175.794 174.600 0.248 0.000 1.276 447 S CA -0.096 58.231 58.200 0.212 0.000 1.075 447 S CB 0.493 63.745 63.200 0.088 0.000 0.849 447 S HN 0.414 nan 8.310 nan 0.000 0.494 448 M N 4.727 124.484 119.600 0.262 0.000 2.156 448 M HA -0.054 4.405 4.480 -0.035 0.000 0.264 448 M C 2.083 178.580 176.300 0.328 0.000 1.067 448 M CA 1.097 56.542 55.300 0.241 0.000 1.131 448 M CB -0.448 32.111 32.600 -0.068 0.000 1.368 448 M HN 0.610 nan 8.290 nan 0.000 0.416 449 V N 1.173 121.277 119.914 0.318 0.000 2.287 449 V HA -0.297 3.802 4.120 -0.035 0.000 0.248 449 V C 2.107 178.440 176.094 0.398 0.000 1.053 449 V CA 2.169 64.708 62.300 0.399 0.000 1.027 449 V CB -0.927 31.050 31.823 0.258 0.000 0.646 449 V HN 0.511 nan 8.190 nan 0.000 0.447 450 N N 0.291 119.144 118.700 0.254 0.000 2.120 450 N HA -0.208 4.511 4.740 -0.035 0.000 0.188 450 N C 1.880 177.501 175.510 0.185 0.000 1.024 450 N CA 1.467 54.631 53.050 0.189 0.000 0.852 450 N CB -0.325 38.221 38.487 0.099 0.000 1.003 450 N HN 0.286 nan 8.380 nan 0.000 0.424 451 R N 0.273 120.890 120.500 0.196 0.000 2.127 451 R HA 0.071 4.390 4.340 -0.035 0.000 0.238 451 R C 1.859 178.185 176.300 0.042 0.000 1.134 451 R CA 1.201 57.380 56.100 0.131 0.000 0.975 451 R CB -0.485 29.940 30.300 0.209 0.000 0.865 451 R HN 0.361 nan 8.270 nan 0.000 0.447 452 L N -2.048 119.228 121.223 0.088 0.000 2.253 452 L HA 0.133 4.452 4.340 -0.035 0.000 0.205 452 L C 0.639 177.326 176.870 -0.304 0.000 1.078 452 L CA 0.156 54.888 54.840 -0.181 0.000 0.805 452 L CB -0.030 41.846 42.059 -0.304 0.000 0.963 452 L HN 0.190 nan 8.230 nan 0.000 0.459 453 W N 1.687 122.996 121.300 0.015 0.000 1.967 453 W HA 0.306 4.944 4.660 -0.035 0.000 0.296 453 W C -2.253 174.286 176.519 0.034 0.000 0.817 453 W CA -1.892 55.460 57.345 0.012 0.000 1.981 453 W CB -0.312 29.147 29.460 -0.002 0.000 2.207 453 W HN -0.058 nan 8.180 nan 0.000 0.374 454 P HA -0.074 nan 4.420 nan 0.000 0.267 454 P C 0.194 177.585 177.300 0.151 0.000 1.200 454 P CA 0.492 63.672 63.100 0.133 0.000 0.772 454 P CB 0.974 32.728 31.700 0.089 0.000 0.855 455 D N 2.326 122.786 120.400 0.101 0.000 2.896 455 D HA 0.125 4.744 4.640 -0.035 0.000 0.240 455 D C 0.055 176.390 176.300 0.058 0.000 1.193 455 D CA -0.197 53.847 54.000 0.073 0.000 0.983 455 D CB -0.565 40.256 40.800 0.036 0.000 1.074 455 D HN 0.058 nan 8.370 nan 0.000 0.496 456 V N -1.064 118.909 119.914 0.099 0.000 3.463 456 V HA 0.898 4.996 4.120 -0.035 0.000 0.302 456 V C 0.326 176.467 176.094 0.078 0.000 1.097 456 V CA -0.570 61.785 62.300 0.093 0.000 1.003 456 V CB 1.431 33.327 31.823 0.121 0.000 1.229 456 V HN 0.300 nan 8.190 nan 0.000 0.444 457 S N -1.743 114.007 115.700 0.083 0.000 2.688 457 S HA 0.838 5.286 4.470 -0.035 0.000 0.275 457 S C 0.488 175.145 174.600 0.095 0.000 1.175 457 S CA 0.178 58.407 58.200 0.047 0.000 0.818 457 S CB 0.709 63.902 63.200 -0.011 0.000 1.157 457 S HN 2.751 nan 8.310 nan 0.000 0.482 458 G N 1.525 110.369 108.800 0.074 0.000 2.627 458 G HA2 -0.054 3.884 3.960 -0.035 0.000 0.312 458 G HA3 -0.054 3.884 3.960 -0.035 0.000 0.312 458 G C 1.235 176.193 174.900 0.097 0.000 1.299 458 G CA 1.464 46.608 45.100 0.072 0.000 0.989 458 G HN 2.026 nan 8.290 nan 0.000 0.547 459 A N -0.917 121.939 122.820 0.060 0.000 1.927 459 A HA -0.119 4.180 4.320 -0.035 0.000 0.220 459 A C 2.245 179.861 177.584 0.053 0.000 1.185 459 A CA 2.770 54.834 52.037 0.047 0.000 0.639 459 A CB -0.710 18.306 19.000 0.027 0.000 0.820 459 A HN 0.921 nan 8.150 nan 0.000 0.451 460 E N -1.708 118.532 120.200 0.067 0.000 2.023 460 E HA -0.257 4.072 4.350 -0.035 0.000 0.196 460 E C 1.892 178.549 176.600 0.094 0.000 1.003 460 E CA 1.720 58.161 56.400 0.068 0.000 0.809 460 E CB -0.349 29.396 29.700 0.075 0.000 0.755 460 E HN 0.721 nan 8.360 nan 0.000 0.449 461 Y N 0.725 121.035 120.300 0.017 0.000 2.274 461 Y HA -0.209 4.320 4.550 -0.036 0.000 0.290 461 Y C 1.866 177.777 175.900 0.019 0.000 1.145 461 Y CA 1.215 59.333 58.100 0.030 0.000 1.203 461 Y CB 0.056 38.539 38.460 0.038 0.000 0.984 461 Y HN 0.128 nan 8.280 nan 0.000 0.533 462 I N 0.271 120.872 120.570 0.051 0.000 2.202 462 I HA -0.269 3.880 4.170 -0.035 0.000 0.242 462 I C 2.081 178.150 176.117 -0.079 0.000 1.091 462 I CA 1.518 62.799 61.300 -0.031 0.000 1.368 462 I CB -1.132 36.881 38.000 0.022 0.000 1.058 462 I HN 0.238 nan 8.210 nan 0.000 0.410 463 K N 0.534 120.908 120.400 -0.045 0.000 2.147 463 K HA -0.134 4.165 4.320 -0.035 0.000 0.205 463 K C 2.058 178.609 176.600 -0.080 0.000 1.049 463 K CA 0.811 57.068 56.287 -0.050 0.000 0.936 463 K CB -0.186 32.299 32.500 -0.026 0.000 0.722 463 K HN 0.225 nan 8.250 nan 0.000 0.446 464 L N 1.463 122.622 121.223 -0.108 0.000 2.191 464 L HA -0.129 4.190 4.340 -0.035 0.000 0.212 464 L C 1.707 178.469 176.870 -0.179 0.000 1.103 464 L CA 1.557 56.313 54.840 -0.140 0.000 0.769 464 L CB -0.333 41.636 42.059 -0.149 0.000 0.908 464 L HN 0.258 nan 8.230 nan 0.000 0.438 465 L N -1.063 120.015 121.223 -0.242 0.000 2.168 465 L HA -0.137 4.182 4.340 -0.035 0.000 0.203 465 L C 2.602 179.394 176.870 -0.130 0.000 1.078 465 L CA 0.521 55.224 54.840 -0.228 0.000 0.780 465 L CB -0.329 41.540 42.059 -0.317 0.000 0.939 465 L HN 0.241 nan 8.230 nan 0.000 0.451 466 Q N 0.521 120.258 119.800 -0.105 0.000 2.077 466 Q HA -0.154 4.164 4.340 -0.035 0.000 0.206 466 Q C 0.445 176.411 176.000 -0.057 0.000 0.989 466 Q CA 1.278 57.039 55.803 -0.070 0.000 0.853 466 Q CB -0.112 28.594 28.738 -0.054 0.000 0.907 466 Q HN 0.479 nan 8.270 nan 0.000 0.418 467 R N 1.164 121.628 120.500 -0.060 0.000 2.490 467 R HA 0.128 4.447 4.340 -0.035 0.000 0.278 467 R C -0.112 176.159 176.300 -0.049 0.000 1.069 467 R CA -0.131 55.938 56.100 -0.051 0.000 1.080 467 R CB 0.255 30.522 30.300 -0.055 0.000 1.030 467 R HN 0.138 nan 8.270 nan 0.000 0.491 468 E N 1.513 121.691 120.200 -0.036 0.000 2.441 468 E HA -0.072 4.257 4.350 -0.035 0.000 0.210 468 E C -0.103 176.474 176.600 -0.038 0.000 1.306 468 E CA 0.252 56.639 56.400 -0.020 0.000 1.307 468 E CB -0.056 29.636 29.700 -0.013 0.000 1.297 468 E HN 0.541 nan 8.360 nan 0.000 0.440 469 E N 0.019 120.182 120.200 -0.062 0.000 2.479 469 E HA -0.040 4.289 4.350 -0.035 0.000 0.193 469 E C -0.260 176.253 176.600 -0.144 0.000 1.049 469 E CA -0.228 56.101 56.400 -0.119 0.000 0.870 469 E CB 0.194 29.819 29.700 -0.125 0.000 0.944 469 E HN 0.329 nan 8.360 nan 0.000 0.492 470 Y N 1.355 121.537 120.300 -0.196 0.000 2.411 470 Y HA 0.260 4.790 4.550 -0.035 0.000 0.333 470 Y C -0.658 175.140 175.900 -0.170 0.000 1.186 470 Y CA -0.079 57.904 58.100 -0.194 0.000 1.381 470 Y CB 0.404 38.761 38.460 -0.172 0.000 1.273 470 Y HN -0.169 nan 8.280 nan 0.000 0.546 471 L N 8.341 128.892 121.223 -1.121 0.000 2.438 471 L HA 0.425 4.744 4.340 -0.035 0.000 0.270 471 L C -2.465 174.017 176.870 -0.648 0.000 0.972 471 L CA -2.347 51.994 54.840 -0.831 0.000 0.831 471 L CB 2.180 43.656 42.059 -0.970 0.000 1.273 471 L HN 0.571 nan 8.230 nan 0.000 0.405 472 P HA -0.066 nan 4.420 nan 0.000 0.264 472 P C 0.309 177.720 177.300 0.186 0.000 1.183 472 P CA 0.160 63.270 63.100 0.016 0.000 0.763 472 P CB 0.805 32.570 31.700 0.108 0.000 0.807 473 E N 3.111 123.397 120.200 0.144 0.000 2.204 473 E HA -0.208 4.121 4.350 -0.035 0.000 0.194 473 E C 1.124 177.694 176.600 -0.051 0.000 0.989 473 E CA 1.510 57.939 56.400 0.049 0.000 0.824 473 E CB -0.480 29.261 29.700 0.068 0.000 0.756 473 E HN 0.474 nan 8.360 nan 0.000 0.477 474 D N -0.442 119.960 120.400 0.004 0.000 2.363 474 D HA -0.128 4.491 4.640 -0.035 0.000 0.226 474 D C 1.216 177.490 176.300 -0.043 0.000 1.020 474 D CA 0.412 54.397 54.000 -0.026 0.000 0.892 474 D CB -0.006 40.800 40.800 0.010 0.000 0.900 474 D HN 0.363 nan 8.370 nan 0.000 0.531 475 Q N -0.192 119.594 119.800 -0.024 0.000 2.392 475 Q HA 0.097 4.416 4.340 -0.035 0.000 0.219 475 Q C 0.824 176.680 176.000 -0.239 0.000 0.895 475 Q CA -0.376 55.430 55.803 0.005 0.000 0.929 475 Q CB 0.906 29.768 28.738 0.206 0.000 1.077 475 Q HN 0.126 nan 8.270 nan 0.000 0.532 476 R N 2.695 122.805 120.500 -0.649 0.000 2.522 476 R HA 0.053 4.372 4.340 -0.035 0.000 0.284 476 R C -2.444 173.419 176.300 -0.729 0.000 1.032 476 R CA -1.244 54.014 56.100 -1.403 0.000 1.049 476 R CB 0.330 29.692 30.300 -1.563 0.000 0.956 476 R HN -0.166 nan 8.270 nan 0.000 0.422 477 P HA 0.076 nan 4.420 nan 0.000 0.276 477 P C -1.248 175.802 177.300 -0.417 0.000 1.264 477 P CA 0.154 62.988 63.100 -0.444 0.000 0.769 477 P CB 0.583 32.067 31.700 -0.360 0.000 0.840 478 K N 2.867 123.044 120.400 -0.371 0.000 2.180 478 K HA 0.215 4.513 4.320 -0.035 0.000 0.250 478 K C 0.522 176.884 176.600 -0.397 0.000 1.135 478 K CA -0.213 55.868 56.287 -0.343 0.000 1.037 478 K CB 0.280 32.618 32.500 -0.271 0.000 1.624 478 K HN 0.294 nan 8.250 nan 0.000 0.382 479 V N -1.218 118.442 119.914 -0.424 0.000 3.372 479 V HA 0.137 4.236 4.120 -0.035 0.000 0.304 479 V C 1.043 176.843 176.094 -0.490 0.000 1.530 479 V CA -0.190 61.815 62.300 -0.493 0.000 1.080 479 V CB 0.399 32.171 31.823 -0.085 0.000 0.929 479 V HN 0.518 nan 8.190 nan 0.000 0.455 480 E N 0.876 120.858 120.200 -0.363 0.000 2.447 480 E HA 0.197 4.526 4.350 -0.035 0.000 0.195 480 E C 0.605 177.089 176.600 -0.193 0.000 1.028 480 E CA 0.163 56.494 56.400 -0.115 0.000 0.876 480 E CB 0.330 30.035 29.700 0.007 0.000 0.885 480 E HN 0.769 nan 8.360 nan 0.000 0.500 481 Q N 0.558 120.029 119.800 -0.549 0.000 3.090 481 Q HA 0.235 4.554 4.340 -0.035 0.000 0.241 481 Q C -1.548 173.991 176.000 -0.768 0.000 0.958 481 Q CA -0.428 54.990 55.803 -0.642 0.000 0.715 481 Q CB 0.860 29.000 28.738 -0.997 0.000 1.298 481 Q HN 0.034 nan 8.270 nan 0.000 0.468 482 F N 0.401 120.302 119.950 -0.081 0.000 2.432 482 F HA 0.488 4.993 4.527 -0.038 0.000 0.329 482 F C 0.255 176.236 175.800 0.302 0.000 1.076 482 F CA -1.366 56.682 58.000 0.079 0.000 1.018 482 F CB 1.273 40.290 39.000 0.029 0.000 1.201 482 F HN 0.332 nan 8.300 nan 0.000 0.489 483 C N 4.959 124.552 119.300 0.489 0.000 2.369 483 C HA 0.863 5.301 4.460 -0.035 0.000 0.322 483 C C -1.220 173.790 174.990 0.033 0.000 1.258 483 C CA -0.679 58.350 59.018 0.019 0.000 1.487 483 C CB -0.629 27.057 27.740 -0.090 0.000 2.165 483 C HN 0.639 nan 8.230 nan 0.000 0.483 484 L N 5.761 126.824 121.223 -0.266 0.000 2.362 484 L HA 0.818 5.137 4.340 -0.035 0.000 0.275 484 L C 0.237 176.720 176.870 -0.645 0.000 0.998 484 L CA -0.026 54.571 54.840 -0.405 0.000 0.820 484 L CB 1.608 43.512 42.059 -0.258 0.000 1.270 484 L HN 0.873 nan 8.230 nan 0.000 0.415 485 A N 1.766 123.866 122.820 -1.201 0.000 2.374 485 A HA 0.954 5.253 4.320 -0.035 0.000 0.305 485 A C -0.304 176.942 177.584 -0.564 0.000 1.053 485 A CA -0.198 51.319 52.037 -0.865 0.000 0.726 485 A CB 1.561 20.011 19.000 -0.917 0.000 1.229 485 A HN 0.743 nan 8.150 nan 0.000 0.431 486 G N 1.262 109.984 108.800 -0.129 0.000 2.682 486 G HA2 0.558 4.497 3.960 -0.035 0.000 0.300 486 G HA3 0.558 4.497 3.960 -0.035 0.000 0.300 486 G C -0.619 174.449 174.900 0.281 0.000 1.391 486 G CA -0.748 44.403 45.100 0.086 0.000 0.990 486 G HN 0.663 nan 8.290 nan 0.000 0.501 487 M N 1.583 121.344 119.600 0.269 0.000 2.242 487 M HA 0.454 4.913 4.480 -0.035 0.000 0.344 487 M C 0.970 177.324 176.300 0.090 0.000 1.140 487 M CA -0.339 55.068 55.300 0.178 0.000 1.160 487 M CB 1.398 34.041 32.600 0.071 0.000 1.491 487 M HN 0.636 nan 8.290 nan 0.000 0.459 488 A N 1.819 124.665 122.820 0.043 0.000 2.546 488 A HA 0.425 4.724 4.320 -0.035 0.000 0.243 488 A C 1.190 178.806 177.584 0.054 0.000 1.063 488 A CA 0.623 52.688 52.037 0.047 0.000 0.757 488 A CB -0.742 18.267 19.000 0.015 0.000 0.991 488 A HN 1.224 nan 8.150 nan 0.000 0.503 489 G N 1.695 110.552 108.800 0.094 0.000 2.176 489 G HA2 -0.190 3.748 3.960 -0.035 0.000 0.232 489 G HA3 -0.190 3.748 3.960 -0.035 0.000 0.232 489 G C 0.534 175.526 174.900 0.153 0.000 0.986 489 G CA 0.284 45.462 45.100 0.130 0.000 0.643 489 G HN 1.130 nan 8.290 nan 0.000 0.522 490 S N -0.317 115.453 115.700 0.116 0.000 2.572 490 S HA 0.523 4.972 4.470 -0.035 0.000 0.279 490 S C -0.480 174.256 174.600 0.226 0.000 1.341 490 S CA 0.348 58.614 58.200 0.109 0.000 1.043 490 S CB 1.028 64.266 63.200 0.063 0.000 0.887 490 S HN 0.892 nan 8.310 nan 0.000 0.516 491 Y N 1.323 121.664 120.300 0.067 0.000 2.362 491 Y HA 0.338 4.865 4.550 -0.038 0.000 0.326 491 Y C -0.777 175.132 175.900 0.014 0.000 1.083 491 Y CA -0.469 57.681 58.100 0.083 0.000 1.073 491 Y CB 1.129 39.686 38.460 0.162 0.000 1.211 491 Y HN 0.542 nan 8.280 nan 0.000 0.433 492 T N 5.899 120.067 114.554 -0.644 0.000 2.771 492 T HA 0.193 4.522 4.350 -0.035 0.000 0.281 492 T C -0.744 173.410 174.700 -0.911 0.000 0.982 492 T CA -0.426 61.328 62.100 -0.576 0.000 0.978 492 T CB 0.874 69.543 68.868 -0.332 0.000 0.930 492 T HN 0.611 nan 8.240 nan 0.000 0.447 493 D N 0.978 121.046 120.400 -0.553 0.000 2.377 493 D HA 0.265 4.884 4.640 -0.035 0.000 0.245 493 D C -0.017 176.224 176.300 -0.099 0.000 1.196 493 D CA -0.852 52.971 54.000 -0.296 0.000 0.962 493 D CB 0.440 41.287 40.800 0.080 0.000 1.127 493 D HN 0.310 nan 8.370 nan 0.000 0.471 494 F N 1.617 121.571 119.950 0.006 0.000 2.628 494 F HA 0.129 4.635 4.527 -0.035 0.000 0.362 494 F C 1.137 176.906 175.800 -0.053 0.000 1.148 494 F CA 1.128 59.047 58.000 -0.134 0.000 1.352 494 F CB 0.292 39.130 39.000 -0.270 0.000 1.081 494 F HN 0.321 nan 8.300 nan 0.000 0.605 495 H N -1.207 117.722 119.070 -0.234 0.000 2.894 495 H HA 0.493 5.029 4.556 -0.034 0.000 0.282 495 H C -2.182 172.838 175.328 -0.513 0.000 1.448 495 H CA -1.144 54.736 56.048 -0.281 0.000 1.158 495 H CB 0.422 30.064 29.762 -0.201 0.000 1.818 495 H HN 0.315 nan 8.280 nan 0.000 0.493 496 V N 1.588 121.383 119.914 -0.198 0.000 2.487 496 V HA 0.151 4.250 4.120 -0.035 0.000 0.298 496 V C -0.426 175.742 176.094 0.123 0.000 1.028 496 V CA -0.665 61.578 62.300 -0.095 0.000 0.860 496 V CB 1.234 33.030 31.823 -0.045 0.000 0.991 496 V HN 0.681 nan 8.190 nan 0.000 0.427 497 D N 4.753 125.264 120.400 0.185 0.000 2.525 497 D HA 0.137 4.756 4.640 -0.035 0.000 0.235 497 D C 0.153 176.584 176.300 0.218 0.000 1.137 497 D CA 0.330 54.395 54.000 0.109 0.000 0.868 497 D CB 0.192 41.086 40.800 0.156 0.000 1.180 497 D HN 0.403 nan 8.370 nan 0.000 0.465 498 F N 0.295 120.398 119.950 0.254 0.000 2.607 498 F HA 0.322 4.830 4.527 -0.032 0.000 0.374 498 F C 1.585 177.596 175.800 0.351 0.000 1.104 498 F CA -1.224 56.955 58.000 0.299 0.000 1.296 498 F CB -0.802 38.384 39.000 0.310 0.000 1.085 498 F HN 0.525 nan 8.300 nan 0.000 0.584 499 G N 0.749 109.781 108.800 0.386 0.000 2.184 499 G HA2 0.082 4.021 3.960 -0.035 0.000 0.264 499 G HA3 0.082 4.021 3.960 -0.035 0.000 0.264 499 G C 1.116 176.072 174.900 0.093 0.000 0.975 499 G CA 0.480 45.594 45.100 0.025 0.000 0.642 499 G HN 2.470 nan 8.290 nan 0.000 0.536 500 G N -0.859 108.031 108.800 0.151 0.000 2.249 500 G HA2 0.077 4.016 3.960 -0.035 0.000 0.273 500 G HA3 0.077 4.016 3.960 -0.035 0.000 0.273 500 G C 0.701 175.664 174.900 0.105 0.000 1.036 500 G CA 1.321 46.485 45.100 0.106 0.000 0.824 500 G HN 2.358 nan 8.290 nan 0.000 0.504 501 S N -0.653 115.169 115.700 0.203 0.000 2.579 501 S HA 0.664 5.113 4.470 -0.035 0.000 0.275 501 S C 0.755 175.351 174.600 -0.007 0.000 1.345 501 S CA 0.241 58.530 58.200 0.149 0.000 1.031 501 S CB 1.725 65.177 63.200 0.420 0.000 0.892 501 S HN 0.725 nan 8.310 nan 0.000 0.529 502 S N 0.444 115.974 115.700 -0.284 0.000 2.669 502 S HA 0.667 5.116 4.470 -0.035 0.000 0.270 502 S C -0.401 173.933 174.600 -0.443 0.000 1.225 502 S CA -0.790 57.138 58.200 -0.453 0.000 0.991 502 S CB 0.929 63.748 63.200 -0.635 0.000 0.987 502 S HN 0.684 nan 8.310 nan 0.000 0.552 503 V N 1.770 121.644 119.914 -0.067 0.000 2.808 503 V HA 0.427 4.526 4.120 -0.035 0.000 0.308 503 V C -1.331 175.047 176.094 0.473 0.000 1.099 503 V CA -0.944 61.483 62.300 0.212 0.000 0.920 503 V CB 1.452 33.348 31.823 0.123 0.000 1.014 503 V HN 0.880 nan 8.190 nan 0.000 0.425 504 Y N 2.730 123.323 120.300 0.488 0.000 2.457 504 Y HA 0.854 5.378 4.550 -0.043 0.000 0.333 504 Y C -1.282 174.836 175.900 0.363 0.000 1.119 504 Y CA -1.682 56.626 58.100 0.345 0.000 1.143 504 Y CB 1.441 40.022 38.460 0.201 0.000 1.230 504 Y HN 0.605 nan 8.280 nan 0.000 0.469 505 Y N 3.226 123.664 120.300 0.230 0.000 2.287 505 Y HA 0.292 4.814 4.550 -0.048 0.000 0.325 505 Y C -1.776 174.250 175.900 0.210 0.000 1.139 505 Y CA -0.828 57.355 58.100 0.137 0.000 1.167 505 Y CB 0.697 39.179 38.460 0.036 0.000 1.158 505 Y HN 0.995 nan 8.280 nan 0.000 0.434 506 H N 5.741 124.817 119.070 0.010 0.000 2.587 506 H HA 0.529 5.062 4.556 -0.038 0.000 0.325 506 H C -1.302 174.011 175.328 -0.027 0.000 1.012 506 H CA -0.690 55.389 56.048 0.052 0.000 1.213 506 H CB 0.763 30.599 29.762 0.123 0.000 1.431 506 H HN 0.573 nan 8.280 nan 0.000 0.492 507 I N 6.910 127.223 120.570 -0.428 0.000 2.406 507 I HA -0.046 4.102 4.170 -0.035 0.000 0.293 507 I C 0.940 176.794 176.117 -0.437 0.000 1.101 507 I CA 0.169 61.279 61.300 -0.317 0.000 1.334 507 I CB 0.457 38.384 38.000 -0.121 0.000 1.421 507 I HN 0.705 nan 8.210 nan 0.000 0.513 508 L N 6.781 127.892 121.223 -0.186 0.000 2.095 508 L HA 0.146 4.465 4.340 -0.035 0.000 0.204 508 L C 0.629 177.510 176.870 0.019 0.000 1.080 508 L CA 1.626 56.457 54.840 -0.016 0.000 0.759 508 L CB -0.151 42.035 42.059 0.211 0.000 0.914 508 L HN 0.454 nan 8.230 nan 0.000 0.439 509 K N -1.652 118.763 120.400 0.025 0.000 2.502 509 K HA 0.554 4.853 4.320 -0.035 0.000 0.257 509 K C -0.306 176.321 176.600 0.045 0.000 0.938 509 K CA -0.180 56.137 56.287 0.051 0.000 0.819 509 K CB 2.068 34.624 32.500 0.095 0.000 1.333 509 K HN 0.166 nan 8.250 nan 0.000 0.434 510 G N 1.504 110.337 108.800 0.055 0.000 2.466 510 G HA2 -0.201 3.738 3.960 -0.035 0.000 0.218 510 G HA3 -0.201 3.738 3.960 -0.035 0.000 0.218 510 G C -1.137 173.799 174.900 0.059 0.000 1.237 510 G CA -0.085 45.054 45.100 0.065 0.000 0.954 510 G HN 0.677 nan 8.290 nan 0.000 0.580 511 E N -0.529 119.718 120.200 0.080 0.000 2.378 511 E HA 0.572 4.901 4.350 -0.035 0.000 0.283 511 E C -1.441 175.240 176.600 0.135 0.000 0.979 511 E CA -0.916 55.541 56.400 0.094 0.000 0.795 511 E CB 1.253 30.998 29.700 0.075 0.000 1.221 511 E HN 0.441 nan 8.360 nan 0.000 0.428 512 K N 3.252 123.761 120.400 0.182 0.000 2.422 512 K HA 0.540 4.839 4.320 -0.035 0.000 0.251 512 K C -0.869 175.868 176.600 0.229 0.000 0.933 512 K CA -0.676 55.758 56.287 0.245 0.000 0.798 512 K CB 1.789 34.572 32.500 0.471 0.000 1.238 512 K HN 0.518 nan 8.250 nan 0.000 0.428 513 I N 3.049 123.707 120.570 0.147 0.000 2.382 513 I HA 0.300 4.448 4.170 -0.035 0.000 0.286 513 I C -0.745 175.276 176.117 -0.160 0.000 1.002 513 I CA -0.763 60.547 61.300 0.016 0.000 1.135 513 I CB 0.680 38.654 38.000 -0.043 0.000 1.288 513 I HN 0.289 nan 8.210 nan 0.000 0.448 514 F N 5.593 125.321 119.950 -0.370 0.000 2.399 514 F HA 0.424 4.956 4.527 0.007 0.000 0.334 514 F C -0.347 175.189 175.800 -0.439 0.000 1.097 514 F CA -0.631 57.176 58.000 -0.322 0.000 1.076 514 F CB 0.857 39.720 39.000 -0.229 0.000 1.162 514 F HN 0.221 nan 8.300 nan 0.000 0.495 515 Y N 4.266 124.721 120.300 0.258 0.000 2.388 515 Y HA 0.533 5.081 4.550 -0.004 0.000 0.328 515 Y C 0.116 176.255 175.900 0.397 0.000 0.963 515 Y CA -1.060 57.252 58.100 0.354 0.000 1.240 515 Y CB 0.840 39.580 38.460 0.467 0.000 1.118 515 Y HN 0.390 nan 8.280 nan 0.000 0.484 516 I N 0.176 121.046 120.570 0.500 0.000 2.693 516 I HA 1.071 5.220 4.170 -0.035 0.000 0.303 516 I C -0.851 175.557 176.117 0.485 0.000 1.025 516 I CA -1.141 60.459 61.300 0.501 0.000 1.086 516 I CB 2.364 40.600 38.000 0.393 0.000 1.268 516 I HN 0.533 nan 8.210 nan 0.000 0.440 517 A N 3.662 126.744 122.820 0.437 0.000 2.422 517 A HA 0.842 5.141 4.320 -0.035 0.000 0.302 517 A C -0.148 177.339 177.584 -0.162 0.000 1.041 517 A CA -0.532 51.614 52.037 0.182 0.000 0.708 517 A CB 1.351 20.424 19.000 0.120 0.000 1.257 517 A HN 1.240 nan 8.150 nan 0.000 0.414 518 A N 2.700 125.225 122.820 -0.492 0.000 2.507 518 A HA 0.546 4.845 4.320 -0.035 0.000 0.235 518 A C -2.247 174.753 177.584 -0.973 0.000 1.070 518 A CA -0.802 50.507 52.037 -1.215 0.000 0.768 518 A CB -0.503 18.041 19.000 -0.760 0.000 1.011 518 A HN 0.492 nan 8.150 nan 0.000 0.502 519 P HA 0.166 nan 4.420 nan 0.000 0.225 519 P C -0.116 176.641 177.300 -0.905 0.000 1.813 519 P CA 0.046 62.497 63.100 -1.080 0.000 1.013 519 P CB -0.470 30.867 31.700 -0.604 0.000 1.961 520 T N -2.663 111.417 114.554 -0.790 0.000 2.944 520 T HA 0.298 4.627 4.350 -0.035 0.000 0.284 520 T C 1.229 175.697 174.700 -0.387 0.000 1.010 520 T CA -0.618 61.213 62.100 -0.448 0.000 1.025 520 T CB 1.448 70.143 68.868 -0.289 0.000 1.079 520 T HN -0.064 nan 8.240 nan 0.000 0.516 521 E N 0.285 120.409 120.200 -0.127 0.000 2.077 521 E HA -0.194 4.135 4.350 -0.035 0.000 0.193 521 E C 2.057 178.668 176.600 0.018 0.000 0.989 521 E CA 1.428 57.844 56.400 0.026 0.000 0.800 521 E CB -0.335 29.391 29.700 0.044 0.000 0.746 521 E HN 0.901 nan 8.360 nan 0.000 0.452 522 Q N 0.648 120.423 119.800 -0.041 0.000 2.061 522 Q HA -0.178 4.141 4.340 -0.035 0.000 0.204 522 Q C 1.645 177.636 176.000 -0.014 0.000 0.984 522 Q CA 1.632 57.419 55.803 -0.026 0.000 0.846 522 Q CB 0.019 28.726 28.738 -0.051 0.000 0.902 522 Q HN 0.119 nan 8.270 nan 0.000 0.421 523 N N -0.323 118.322 118.700 -0.093 0.000 2.244 523 N HA -0.103 4.616 4.740 -0.035 0.000 0.183 523 N C 1.364 176.936 175.510 0.102 0.000 1.016 523 N CA 0.908 53.927 53.050 -0.050 0.000 0.866 523 N CB -0.302 38.060 38.487 -0.208 0.000 0.980 523 N HN 0.244 nan 8.380 nan 0.000 0.430 524 F N 1.385 121.364 119.950 0.048 0.000 2.186 524 F HA 0.086 4.592 4.527 -0.035 0.000 0.299 524 F C 2.344 178.204 175.800 0.101 0.000 1.090 524 F CA 0.170 58.219 58.000 0.083 0.000 1.307 524 F CB -1.043 37.978 39.000 0.035 0.000 1.019 524 F HN -0.009 nan 8.300 nan 0.000 0.489 525 A N -0.078 122.892 122.820 0.251 0.000 1.902 525 A HA -0.043 4.256 4.320 -0.035 0.000 0.217 525 A C 2.468 180.141 177.584 0.148 0.000 1.181 525 A CA 1.852 53.979 52.037 0.149 0.000 0.623 525 A CB -1.208 17.846 19.000 0.091 0.000 0.818 525 A HN 0.279 nan 8.150 nan 0.000 0.443 526 A N -1.495 121.437 122.820 0.186 0.000 1.873 526 A HA -0.061 4.238 4.320 -0.035 0.000 0.215 526 A C 2.166 179.987 177.584 0.394 0.000 1.186 526 A CA 1.639 53.815 52.037 0.233 0.000 0.616 526 A CB -0.840 18.264 19.000 0.174 0.000 0.823 526 A HN 0.713 nan 8.150 nan 0.000 0.442 527 Y N 0.392 120.846 120.300 0.256 0.000 2.145 527 Y HA -0.252 4.280 4.550 -0.031 0.000 0.286 527 Y C 2.552 178.474 175.900 0.035 0.000 1.145 527 Y CA 2.302 60.379 58.100 -0.038 0.000 1.148 527 Y CB -0.655 37.690 38.460 -0.191 0.000 0.981 527 Y HN 0.486 nan 8.280 nan 0.000 0.507 528 Q N -0.055 119.713 119.800 -0.053 0.000 2.096 528 Q HA -0.220 4.098 4.340 -0.035 0.000 0.204 528 Q C 2.295 178.210 176.000 -0.141 0.000 0.982 528 Q CA 1.845 57.547 55.803 -0.167 0.000 0.850 528 Q CB -0.378 28.337 28.738 -0.038 0.000 0.901 528 Q HN 0.598 nan 8.270 nan 0.000 0.422 529 A N 0.461 123.262 122.820 -0.030 0.000 1.873 529 A HA -0.245 4.054 4.320 -0.035 0.000 0.215 529 A C 2.037 179.605 177.584 -0.026 0.000 1.186 529 A CA 1.581 53.609 52.037 -0.015 0.000 0.616 529 A CB -1.220 17.800 19.000 0.035 0.000 0.823 529 A HN 0.697 nan 8.150 nan 0.000 0.442 530 H N -0.538 118.489 119.070 -0.072 0.000 2.353 530 H HA -0.200 4.336 4.556 -0.033 0.000 0.298 530 H C 1.998 177.224 175.328 -0.169 0.000 1.103 530 H CA 2.225 58.235 56.048 -0.063 0.000 1.293 530 H CB 0.092 29.874 29.762 0.034 0.000 1.372 530 H HN 0.526 nan 8.280 nan 0.000 0.501 531 E N -0.312 119.674 120.200 -0.356 0.000 2.158 531 E HA -0.075 4.254 4.350 -0.035 0.000 0.191 531 E C 2.279 178.709 176.600 -0.284 0.000 0.982 531 E CA 1.579 57.731 56.400 -0.414 0.000 0.823 531 E CB 0.017 29.383 29.700 -0.557 0.000 0.766 531 E HN 0.637 nan 8.360 nan 0.000 0.468 532 T N -2.542 111.880 114.554 -0.220 0.000 3.054 532 T HA 0.099 4.428 4.350 -0.035 0.000 0.259 532 T C 1.203 175.823 174.700 -0.132 0.000 1.092 532 T CA 0.230 62.237 62.100 -0.155 0.000 1.121 532 T CB -0.032 68.763 68.868 -0.122 0.000 0.912 532 T HN 0.008 nan 8.240 nan 0.000 0.489 533 S N 2.816 118.432 115.700 -0.140 0.000 2.549 533 S HA 0.215 4.664 4.470 -0.035 0.000 0.286 533 S C -1.508 173.016 174.600 -0.125 0.000 1.314 533 S CA -1.233 56.901 58.200 -0.111 0.000 1.062 533 S CB 0.861 64.006 63.200 -0.092 0.000 0.865 533 S HN 0.163 nan 8.310 nan 0.000 0.498 534 P HA 0.069 nan 4.420 nan 0.000 0.233 534 P C 0.053 177.309 177.300 -0.074 0.000 1.167 534 P CA 0.150 63.202 63.100 -0.079 0.000 0.770 534 P CB -0.077 31.589 31.700 -0.057 0.000 0.837 535 D N -0.987 119.371 120.400 -0.071 0.000 2.406 535 D HA 0.006 4.625 4.640 -0.035 0.000 0.234 535 D C 0.930 177.192 176.300 -0.064 0.000 1.196 535 D CA 1.068 55.037 54.000 -0.051 0.000 0.881 535 D CB 0.461 41.245 40.800 -0.026 0.000 1.205 535 D HN -0.174 nan 8.370 nan 0.000 0.453 536 T N -0.724 113.810 114.554 -0.034 0.000 3.191 536 T HA 0.041 4.370 4.350 -0.035 0.000 0.285 536 T C 1.158 175.841 174.700 -0.027 0.000 0.887 536 T CA 0.568 62.655 62.100 -0.022 0.000 0.881 536 T CB -0.085 68.770 68.868 -0.021 0.000 1.217 536 T HN 0.539 nan 8.240 nan 0.000 0.591 537 T N -1.023 113.532 114.554 0.002 0.000 3.001 537 T HA 0.238 4.567 4.350 -0.035 0.000 0.251 537 T C 0.698 175.472 174.700 0.124 0.000 1.040 537 T CA 0.019 62.140 62.100 0.034 0.000 0.985 537 T CB 0.168 69.061 68.868 0.042 0.000 1.011 537 T HN 0.141 nan 8.240 nan 0.000 0.509 538 T N 2.816 117.459 114.554 0.148 0.000 2.733 538 T HA 0.338 4.667 4.350 -0.035 0.000 0.294 538 T C -1.040 173.871 174.700 0.351 0.000 0.956 538 T CA -0.711 61.528 62.100 0.232 0.000 0.987 538 T CB 0.383 69.358 68.868 0.177 0.000 0.920 538 T HN 0.431 nan 8.240 nan 0.000 0.470 539 W N 4.977 126.404 121.300 0.211 0.000 2.251 539 W HA 0.243 4.877 4.660 -0.044 0.000 0.327 539 W C 0.853 177.465 176.519 0.155 0.000 1.361 539 W CA -1.466 56.027 57.345 0.248 0.000 1.234 539 W CB 0.019 29.712 29.460 0.389 0.000 1.212 539 W HN 0.733 nan 8.180 nan 0.000 0.557 540 F N 4.619 124.180 119.950 -0.648 0.000 2.154 540 F HA -0.114 4.389 4.527 -0.040 0.000 0.301 540 F C 2.001 177.222 175.800 -0.965 0.000 1.087 540 F CA 2.624 59.987 58.000 -1.062 0.000 1.274 540 F CB -0.775 37.186 39.000 -1.731 0.000 1.009 540 F HN 0.461 nan 8.300 nan 0.000 0.485 541 G N -0.099 107.822 108.800 -1.464 0.000 2.469 541 G HA2 -0.308 3.631 3.960 -0.035 0.000 0.219 541 G HA3 -0.308 3.631 3.960 -0.035 0.000 0.219 541 G C 1.338 176.012 174.900 -0.375 0.000 1.150 541 G CA 1.131 45.615 45.100 -1.027 0.000 0.763 541 G HN 0.375 nan 8.290 nan 0.000 0.561 542 D N 0.462 120.831 120.400 -0.052 0.000 2.264 542 D HA -0.074 4.545 4.640 -0.035 0.000 0.208 542 D C 2.125 178.371 176.300 -0.091 0.000 0.966 542 D CA 0.839 54.876 54.000 0.062 0.000 0.864 542 D CB -0.079 40.847 40.800 0.210 0.000 0.933 542 D HN 0.662 nan 8.370 nan 0.000 0.499 543 I N -3.628 116.788 120.570 -0.256 0.000 3.856 543 I HA 0.470 4.619 4.170 -0.035 0.000 0.330 543 I C 1.103 176.978 176.117 -0.404 0.000 1.546 543 I CA -0.372 60.781 61.300 -0.245 0.000 1.132 543 I CB 0.756 38.664 38.000 -0.154 0.000 1.157 543 I HN -0.220 nan 8.210 nan 0.000 0.440 544 A N 0.838 123.331 122.820 -0.545 0.000 2.390 544 A HA 0.269 4.568 4.320 -0.035 0.000 0.232 544 A C 0.902 178.301 177.584 -0.308 0.000 1.233 544 A CA -0.179 51.493 52.037 -0.608 0.000 0.907 544 A CB -0.273 18.098 19.000 -1.048 0.000 0.967 544 A HN 0.475 nan 8.150 nan 0.000 0.512 545 N N -1.017 117.560 118.700 -0.206 0.000 2.756 545 N HA -0.171 4.548 4.740 -0.035 0.000 0.248 545 N C 0.730 176.188 175.510 -0.087 0.000 1.062 545 N CA 1.738 54.719 53.050 -0.116 0.000 0.696 545 N CB -1.670 36.758 38.487 -0.098 0.000 0.946 545 N HN 1.488 nan 8.380 nan 0.000 0.548 546 G N -1.792 106.962 108.800 -0.076 0.000 2.179 546 G HA2 -0.195 3.744 3.960 -0.035 0.000 0.257 546 G HA3 -0.195 3.744 3.960 -0.035 0.000 0.257 546 G C 1.093 175.980 174.900 -0.022 0.000 1.010 546 G CA 1.049 46.135 45.100 -0.024 0.000 0.736 546 G HN 1.198 nan 8.290 nan 0.000 0.513 547 A N -1.095 121.679 122.820 -0.076 0.000 1.975 547 A HA 0.530 4.828 4.320 -0.035 0.000 0.215 547 A C 1.426 179.027 177.584 0.028 0.000 1.170 547 A CA 1.350 53.356 52.037 -0.053 0.000 0.656 547 A CB 0.269 19.199 19.000 -0.117 0.000 0.821 547 A HN 1.039 nan 8.150 nan 0.000 0.449 548 V N 2.626 122.556 119.914 0.028 0.000 2.508 548 V HA 0.212 4.311 4.120 -0.035 0.000 0.281 548 V C -0.242 176.015 176.094 0.272 0.000 1.041 548 V CA -0.078 62.334 62.300 0.186 0.000 1.016 548 V CB 0.785 32.707 31.823 0.165 0.000 0.984 548 V HN 0.321 nan 8.190 nan 0.000 0.478 549 K N 4.509 125.101 120.400 0.320 0.000 2.281 549 K HA 0.570 4.868 4.320 -0.035 0.000 0.242 549 K C -0.460 176.325 176.600 0.308 0.000 0.971 549 K CA -0.932 55.521 56.287 0.276 0.000 0.834 549 K CB 2.223 34.847 32.500 0.206 0.000 1.181 549 K HN 0.523 nan 8.250 nan 0.000 0.435 550 R N 1.026 121.668 120.500 0.236 0.000 2.338 550 R HA 0.461 4.779 4.340 -0.035 0.000 0.317 550 R C -1.241 175.091 176.300 0.052 0.000 0.968 550 R CA -0.555 55.637 56.100 0.154 0.000 0.849 550 R CB 1.149 31.568 30.300 0.199 0.000 1.128 550 R HN 0.396 nan 8.270 nan 0.000 0.448 551 V N 5.281 125.184 119.914 -0.017 0.000 2.567 551 V HA 0.398 4.497 4.120 -0.035 0.000 0.298 551 V C -1.236 174.836 176.094 -0.037 0.000 1.047 551 V CA -0.596 61.686 62.300 -0.029 0.000 0.880 551 V CB 1.976 33.763 31.823 -0.060 0.000 1.009 551 V HN 0.506 nan 8.190 nan 0.000 0.429 552 V N 7.816 127.719 119.914 -0.018 0.000 2.509 552 V HA 0.572 4.671 4.120 -0.035 0.000 0.284 552 V C -0.132 175.965 176.094 0.005 0.000 1.047 552 V CA -0.244 62.061 62.300 0.009 0.000 0.952 552 V CB 1.513 33.347 31.823 0.018 0.000 0.988 552 V HN 0.795 nan 8.190 nan 0.000 0.469 553 I N 4.824 125.419 120.570 0.040 0.000 2.465 553 I HA 0.511 4.660 4.170 -0.035 0.000 0.291 553 I C 0.040 176.192 176.117 0.058 0.000 1.014 553 I CA -0.235 61.084 61.300 0.032 0.000 1.093 553 I CB 1.770 39.782 38.000 0.020 0.000 1.267 553 I HN 0.522 nan 8.210 nan 0.000 0.431 554 K N 2.819 123.239 120.400 0.034 0.000 2.280 554 K HA 0.472 4.771 4.320 -0.035 0.000 0.234 554 K C -0.471 176.134 176.600 0.009 0.000 1.028 554 K CA -1.088 55.217 56.287 0.031 0.000 0.882 554 K CB 1.013 33.530 32.500 0.027 0.000 1.194 554 K HN 0.476 nan 8.250 nan 0.000 0.458 555 E N 0.057 120.262 120.200 0.008 0.000 2.765 555 E HA -0.125 4.203 4.350 -0.035 0.000 0.256 555 E C 0.636 177.220 176.600 -0.026 0.000 0.935 555 E CA 1.642 58.034 56.400 -0.015 0.000 0.954 555 E CB -0.038 29.670 29.700 0.013 0.000 0.908 555 E HN 0.734 nan 8.360 nan 0.000 0.500 556 G N 3.208 111.951 108.800 -0.095 0.000 2.268 556 G HA2 -0.326 3.613 3.960 -0.035 0.000 0.240 556 G HA3 -0.326 3.613 3.960 -0.035 0.000 0.240 556 G C 0.208 175.125 174.900 0.028 0.000 1.010 556 G CA 0.314 45.400 45.100 -0.024 0.000 0.618 556 G HN 0.568 nan 8.290 nan 0.000 0.516 557 Q N 0.499 120.288 119.800 -0.018 0.000 2.317 557 Q HA 0.611 4.930 4.340 -0.035 0.000 0.229 557 Q C -0.412 175.633 176.000 0.076 0.000 0.984 557 Q CA 0.422 56.249 55.803 0.040 0.000 0.911 557 Q CB 1.068 29.819 28.738 0.022 0.000 1.217 557 Q HN 0.232 nan 8.270 nan 0.000 0.501 558 T N 1.414 116.036 114.554 0.113 0.000 2.886 558 T HA 0.479 4.808 4.350 -0.035 0.000 0.292 558 T C -1.482 173.252 174.700 0.057 0.000 1.012 558 T CA -0.621 61.572 62.100 0.155 0.000 0.982 558 T CB 1.083 70.056 68.868 0.175 0.000 1.018 558 T HN 0.275 nan 8.240 nan 0.000 0.451 559 L N 3.784 125.051 121.223 0.072 0.000 2.322 559 L HA 0.681 5.000 4.340 -0.035 0.000 0.281 559 L C -1.504 175.397 176.870 0.053 0.000 1.014 559 L CA -0.656 54.152 54.840 -0.053 0.000 0.815 559 L CB 1.008 42.868 42.059 -0.332 0.000 1.247 559 L HN 0.599 nan 8.230 nan 0.000 0.421 560 L N 6.835 128.111 121.223 0.089 0.000 2.318 560 L HA 0.533 4.852 4.340 -0.035 0.000 0.277 560 L C -0.790 176.303 176.870 0.371 0.000 1.008 560 L CA -0.299 54.728 54.840 0.313 0.000 0.846 560 L CB 1.292 43.522 42.059 0.286 0.000 1.220 560 L HN 0.511 nan 8.230 nan 0.000 0.423 561 I N 5.149 125.842 120.570 0.206 0.000 2.362 561 I HA 0.414 4.563 4.170 -0.035 0.000 0.289 561 I C -2.067 173.905 176.117 -0.241 0.000 0.994 561 I CA -1.912 59.330 61.300 -0.097 0.000 1.158 561 I CB 1.902 39.759 38.000 -0.239 0.000 1.315 561 I HN 0.323 nan 8.210 nan 0.000 0.451 562 P HA 0.229 nan 4.420 nan 0.000 0.302 562 P C -0.524 176.686 177.300 -0.150 0.000 1.307 562 P CA -0.496 62.095 63.100 -0.848 0.000 0.754 562 P CB 0.531 31.463 31.700 -1.279 0.000 1.298 563 A N -1.054 121.707 122.820 -0.098 0.000 2.498 563 A HA 0.439 4.738 4.320 -0.035 0.000 0.239 563 A C 1.397 179.059 177.584 0.130 0.000 1.068 563 A CA 0.902 52.953 52.037 0.022 0.000 0.766 563 A CB -1.610 17.371 19.000 -0.032 0.000 1.003 563 A HN 0.871 nan 8.150 nan 0.000 0.497 564 G N 0.452 109.348 108.800 0.161 0.000 2.284 564 G HA2 -0.247 3.692 3.960 -0.035 0.000 0.230 564 G HA3 -0.247 3.692 3.960 -0.035 0.000 0.230 564 G C 0.074 175.072 174.900 0.164 0.000 1.021 564 G CA 0.124 45.352 45.100 0.213 0.000 0.619 564 G HN 0.858 nan 8.290 nan 0.000 0.510 565 W N 1.941 123.272 121.300 0.051 0.000 2.417 565 W HA 0.519 5.180 4.660 0.002 0.000 0.332 565 W C 1.067 177.643 176.519 0.095 0.000 1.413 565 W CA -0.146 57.223 57.345 0.040 0.000 1.299 565 W CB 0.067 29.536 29.460 0.014 0.000 1.304 565 W HN 0.209 nan 8.180 nan 0.000 0.565 566 I N 6.306 126.955 120.570 0.131 0.000 2.474 566 I HA 0.151 4.300 4.170 -0.035 0.000 0.287 566 I C 0.544 176.771 176.117 0.184 0.000 1.048 566 I CA -0.149 61.100 61.300 -0.085 0.000 1.383 566 I CB 0.376 38.190 38.000 -0.310 0.000 1.412 566 I HN 0.402 nan 8.210 nan 0.000 0.531 567 H N 4.348 123.361 119.070 -0.095 0.000 3.046 567 H HA 0.818 5.358 4.556 -0.027 0.000 0.363 567 H C -1.717 173.351 175.328 -0.434 0.000 1.203 567 H CA -1.207 54.794 56.048 -0.080 0.000 1.169 567 H CB 1.121 30.861 29.762 -0.037 0.000 1.851 567 H HN 0.625 nan 8.280 nan 0.000 0.546 568 A N 1.593 124.112 122.820 -0.502 0.000 2.346 568 A HA 0.759 5.058 4.320 -0.035 0.000 0.313 568 A C -0.603 176.815 177.584 -0.277 0.000 1.140 568 A CA -0.308 51.351 52.037 -0.630 0.000 0.826 568 A CB 1.934 20.255 19.000 -1.132 0.000 1.332 568 A HN 1.068 nan 8.150 nan 0.000 0.457 569 V N 0.816 120.516 119.914 -0.356 0.000 2.777 569 V HA 0.693 4.792 4.120 -0.035 0.000 0.306 569 V C -1.896 174.160 176.094 -0.063 0.000 1.112 569 V CA -0.599 61.490 62.300 -0.351 0.000 0.917 569 V CB 1.450 32.718 31.823 -0.926 0.000 1.018 569 V HN 1.290 nan 8.190 nan 0.000 0.426 570 L N 5.299 126.668 121.223 0.243 0.000 2.317 570 L HA 0.857 5.175 4.340 -0.035 0.000 0.281 570 L C 0.180 177.175 176.870 0.208 0.000 1.024 570 L CA 0.490 55.565 54.840 0.391 0.000 0.810 570 L CB 2.215 44.676 42.059 0.669 0.000 1.240 570 L HN 0.835 nan 8.230 nan 0.000 0.427 571 T N 6.799 121.465 114.554 0.187 0.000 2.947 571 T HA 0.344 4.673 4.350 -0.035 0.000 0.337 571 T C -2.123 172.659 174.700 0.137 0.000 1.139 571 T CA -0.799 61.383 62.100 0.138 0.000 0.992 571 T CB 1.012 69.942 68.868 0.104 0.000 1.043 571 T HN 0.518 nan 8.240 nan 0.000 0.498 572 P HA 0.092 nan 4.420 nan 0.000 0.229 572 P C -0.035 177.308 177.300 0.073 0.000 1.160 572 P CA 0.397 63.558 63.100 0.102 0.000 0.777 572 P CB 0.423 32.177 31.700 0.091 0.000 0.814 573 V N -0.450 119.510 119.914 0.076 0.000 3.012 573 V HA 0.176 4.275 4.120 -0.035 0.000 0.307 573 V C -0.868 175.275 176.094 0.081 0.000 1.166 573 V CA -1.034 61.301 62.300 0.058 0.000 0.974 573 V CB 2.206 34.060 31.823 0.052 0.000 1.040 573 V HN -0.256 nan 8.190 nan 0.000 0.428 574 D N 2.498 122.938 120.400 0.067 0.000 2.658 574 D HA 0.237 4.855 4.640 -0.035 0.000 0.230 574 D C -0.022 176.409 176.300 0.218 0.000 1.118 574 D CA 1.022 55.123 54.000 0.168 0.000 0.848 574 D CB 0.475 41.288 40.800 0.023 0.000 1.160 574 D HN 0.532 nan 8.370 nan 0.000 0.497 575 S N 1.142 116.978 115.700 0.226 0.000 2.549 575 S HA 0.621 5.070 4.470 -0.035 0.000 0.280 575 S C -1.108 173.494 174.600 0.003 0.000 1.109 575 S CA -0.807 57.456 58.200 0.104 0.000 0.905 575 S CB 2.004 65.245 63.200 0.068 0.000 1.081 575 S HN 0.325 nan 8.310 nan 0.000 0.477 576 L N 3.056 124.261 121.223 -0.031 0.000 2.376 576 L HA 0.799 5.118 4.340 -0.035 0.000 0.275 576 L C -1.483 175.293 176.870 -0.157 0.000 0.987 576 L CA -0.368 54.394 54.840 -0.129 0.000 0.828 576 L CB 1.328 43.364 42.059 -0.038 0.000 1.249 576 L HN 0.498 nan 8.230 nan 0.000 0.409 577 V N 4.948 124.678 119.914 -0.307 0.000 2.823 577 V HA 0.555 4.654 4.120 -0.035 0.000 0.312 577 V C -0.894 174.940 176.094 -0.432 0.000 1.072 577 V CA -0.532 61.572 62.300 -0.327 0.000 0.937 577 V CB 2.039 33.578 31.823 -0.474 0.000 1.013 577 V HN 0.537 nan 8.190 nan 0.000 0.430 578 F N 1.655 121.565 119.950 -0.066 0.000 2.482 578 F HA 0.861 5.364 4.527 -0.040 0.000 0.331 578 F C 0.698 176.511 175.800 0.021 0.000 1.115 578 F CA -0.082 57.963 58.000 0.075 0.000 0.955 578 F CB 2.291 41.398 39.000 0.178 0.000 1.136 578 F HN 0.701 nan 8.300 nan 0.000 0.452 579 G N 0.586 109.451 108.800 0.108 0.000 2.782 579 G HA2 0.733 4.672 3.960 -0.035 0.000 0.304 579 G HA3 0.733 4.672 3.960 -0.035 0.000 0.304 579 G C -1.279 173.270 174.900 -0.585 0.000 1.315 579 G CA -0.600 44.301 45.100 -0.330 0.000 0.791 579 G HN 0.941 nan 8.290 nan 0.000 0.519 580 G N -0.713 107.569 108.800 -0.863 0.000 2.616 580 G HA2 0.485 4.424 3.960 -0.035 0.000 0.294 580 G HA3 0.485 4.424 3.960 -0.035 0.000 0.294 580 G C -1.846 173.137 174.900 0.139 0.000 1.489 580 G CA -0.766 44.166 45.100 -0.280 0.000 0.836 580 G HN 0.538 nan 8.290 nan 0.000 0.527 581 N N -0.189 118.726 118.700 0.358 0.000 2.405 581 N HA 0.796 5.515 4.740 -0.035 0.000 0.299 581 N C -0.994 174.857 175.510 0.569 0.000 1.075 581 N CA -0.131 53.191 53.050 0.453 0.000 0.884 581 N CB 2.068 40.905 38.487 0.583 0.000 1.194 581 N HN 0.564 nan 8.380 nan 0.000 0.491 582 F N -0.926 119.260 119.950 0.394 0.000 2.662 582 F HA 0.628 5.130 4.527 -0.041 0.000 0.312 582 F C -1.591 174.429 175.800 0.366 0.000 1.113 582 F CA -1.194 57.028 58.000 0.369 0.000 0.951 582 F CB 1.158 40.334 39.000 0.295 0.000 1.344 582 F HN 0.076 nan 8.300 nan 0.000 0.462 583 L N 1.801 123.261 121.223 0.395 0.000 2.334 583 L HA 0.722 5.041 4.340 -0.035 0.000 0.273 583 L C -1.126 175.932 176.870 0.314 0.000 1.013 583 L CA -0.882 54.056 54.840 0.163 0.000 0.816 583 L CB 2.176 44.174 42.059 -0.101 0.000 1.278 583 L HN 0.990 nan 8.230 nan 0.000 0.431 584 H N -0.009 119.147 119.070 0.143 0.000 3.046 584 H HA 0.338 4.872 4.556 -0.036 0.000 0.363 584 H C -0.159 175.216 175.328 0.079 0.000 1.203 584 H CA -0.988 55.164 56.048 0.173 0.000 1.169 584 H CB 0.958 30.956 29.762 0.393 0.000 1.851 584 H HN 0.218 nan 8.280 nan 0.000 0.546 585 L N 2.427 123.699 121.223 0.082 0.000 2.081 585 L HA -0.061 4.257 4.340 -0.035 0.000 0.212 585 L C 2.592 179.503 176.870 0.068 0.000 1.080 585 L CA 2.440 57.284 54.840 0.008 0.000 0.754 585 L CB -1.076 41.015 42.059 0.053 0.000 0.893 585 L HN 1.094 nan 8.230 nan 0.000 0.433 586 G N -1.135 107.837 108.800 0.287 0.000 2.462 586 G HA2 -0.271 3.668 3.960 -0.035 0.000 0.220 586 G HA3 -0.271 3.668 3.960 -0.035 0.000 0.220 586 G C 1.217 176.209 174.900 0.153 0.000 1.121 586 G CA 0.807 46.102 45.100 0.327 0.000 0.758 586 G HN 0.417 nan 8.290 nan 0.000 0.559 587 N N -0.336 118.264 118.700 -0.167 0.000 2.338 587 N HA 0.188 4.907 4.740 -0.035 0.000 0.251 587 N C 1.303 176.710 175.510 -0.173 0.000 1.199 587 N CA -0.376 52.555 53.050 -0.198 0.000 0.879 587 N CB 0.847 39.117 38.487 -0.362 0.000 1.159 587 N HN 0.145 nan 8.380 nan 0.000 0.514 588 L N 1.094 122.242 121.223 -0.125 0.000 2.012 588 L HA -0.120 4.199 4.340 -0.035 0.000 0.210 588 L C 1.786 178.606 176.870 -0.083 0.000 1.073 588 L CA 1.961 56.737 54.840 -0.107 0.000 0.748 588 L CB -0.130 41.866 42.059 -0.105 0.000 0.891 588 L HN 0.195 nan 8.230 nan 0.000 0.431 589 E N -1.243 118.919 120.200 -0.064 0.000 2.038 589 E HA -0.315 4.014 4.350 -0.035 0.000 0.195 589 E C 2.119 178.691 176.600 -0.047 0.000 1.000 589 E CA 1.692 58.060 56.400 -0.052 0.000 0.803 589 E CB -0.404 29.281 29.700 -0.026 0.000 0.750 589 E HN 0.391 nan 8.360 nan 0.000 0.448 590 M N 1.280 120.863 119.600 -0.027 0.000 2.202 590 M HA -0.208 4.251 4.480 -0.035 0.000 0.262 590 M C 1.858 178.141 176.300 -0.027 0.000 1.063 590 M CA 1.742 57.040 55.300 -0.003 0.000 1.097 590 M CB -0.076 32.533 32.600 0.015 0.000 1.382 590 M HN 0.008 nan 8.290 nan 0.000 0.413 591 Q N -1.031 118.746 119.800 -0.039 0.000 2.050 591 Q HA -0.161 4.158 4.340 -0.035 0.000 0.202 591 Q C 1.990 177.988 176.000 -0.004 0.000 0.980 591 Q CA 1.799 57.602 55.803 0.001 0.000 0.840 591 Q CB -0.261 28.493 28.738 0.027 0.000 0.898 591 Q HN 0.448 nan 8.270 nan 0.000 0.424 592 M N 0.220 119.786 119.600 -0.056 0.000 2.159 592 M HA -0.132 4.327 4.480 -0.035 0.000 0.263 592 M C 2.130 178.110 176.300 -0.533 0.000 1.063 592 M CA 1.396 56.587 55.300 -0.183 0.000 1.110 592 M CB -0.890 31.598 32.600 -0.187 0.000 1.374 592 M HN 0.083 nan 8.290 nan 0.000 0.411 593 R N 0.876 121.180 120.500 -0.327 0.000 2.083 593 R HA -0.090 4.229 4.340 -0.035 0.000 0.237 593 R C 1.962 178.088 176.300 -0.291 0.000 1.137 593 R CA 1.800 57.743 56.100 -0.261 0.000 0.951 593 R CB -1.107 29.152 30.300 -0.068 0.000 0.851 593 R HN 0.210 nan 8.270 nan 0.000 0.434 594 V N 0.382 120.149 119.914 -0.245 0.000 2.343 594 V HA -0.240 3.859 4.120 -0.035 0.000 0.247 594 V C 2.044 178.042 176.094 -0.159 0.000 1.051 594 V CA 1.964 64.117 62.300 -0.245 0.000 1.036 594 V CB -0.878 30.876 31.823 -0.115 0.000 0.654 594 V HN 0.370 nan 8.190 nan 0.000 0.451 595 Y N 1.288 121.395 120.300 -0.321 0.000 2.114 595 Y HA -0.293 4.235 4.550 -0.036 0.000 0.282 595 Y C 2.744 178.546 175.900 -0.163 0.000 1.165 595 Y CA 2.066 59.956 58.100 -0.350 0.000 1.148 595 Y CB -0.681 37.559 38.460 -0.367 0.000 0.972 595 Y HN 0.405 nan 8.280 nan 0.000 0.504 596 H N -0.787 118.189 119.070 -0.157 0.000 2.387 596 H HA -0.162 4.374 4.556 -0.034 0.000 0.299 596 H C 2.267 177.447 175.328 -0.247 0.000 1.099 596 H CA 1.569 57.484 56.048 -0.222 0.000 1.315 596 H CB -0.984 28.712 29.762 -0.110 0.000 1.380 596 H HN 0.408 nan 8.280 nan 0.000 0.513 597 L N 1.471 122.620 121.223 -0.123 0.000 2.017 597 L HA -0.143 4.176 4.340 -0.035 0.000 0.208 597 L C 2.026 178.805 176.870 -0.152 0.000 1.073 597 L CA 1.697 56.435 54.840 -0.170 0.000 0.745 597 L CB -0.517 41.364 42.059 -0.296 0.000 0.894 597 L HN 0.211 nan 8.230 nan 0.000 0.432 598 E N -0.604 119.491 120.200 -0.174 0.000 2.077 598 E HA -0.211 4.118 4.350 -0.035 0.000 0.193 598 E C 1.887 178.292 176.600 -0.325 0.000 0.989 598 E CA 1.289 57.566 56.400 -0.205 0.000 0.800 598 E CB -0.302 29.247 29.700 -0.252 0.000 0.746 598 E HN 0.554 nan 8.360 nan 0.000 0.452 599 N N 0.935 119.398 118.700 -0.395 0.000 2.142 599 N HA -0.121 4.598 4.740 -0.035 0.000 0.186 599 N C 1.813 177.180 175.510 -0.238 0.000 1.023 599 N CA 1.253 54.079 53.050 -0.374 0.000 0.852 599 N CB -0.360 37.862 38.487 -0.442 0.000 0.998 599 N HN 0.138 nan 8.380 nan 0.000 0.424 600 A N 1.639 124.345 122.820 -0.191 0.000 1.883 600 A HA -0.103 4.196 4.320 -0.035 0.000 0.217 600 A C 2.347 179.855 177.584 -0.127 0.000 1.186 600 A CA 1.057 53.011 52.037 -0.139 0.000 0.624 600 A CB -0.745 18.188 19.000 -0.113 0.000 0.822 600 A HN 0.212 nan 8.150 nan 0.000 0.444 601 I N -1.300 119.192 120.570 -0.131 0.000 2.226 601 I HA -0.254 3.895 4.170 -0.035 0.000 0.245 601 I C 2.761 178.818 176.117 -0.101 0.000 1.100 601 I CA 1.417 62.648 61.300 -0.115 0.000 1.374 601 I CB -0.382 37.556 38.000 -0.102 0.000 1.057 601 I HN 0.297 nan 8.210 nan 0.000 0.413 602 R N 0.990 121.418 120.500 -0.121 0.000 2.127 602 R HA -0.183 4.136 4.340 -0.035 0.000 0.238 602 R C 2.213 178.457 176.300 -0.093 0.000 1.134 602 R CA 1.298 57.336 56.100 -0.104 0.000 0.975 602 R CB -0.099 30.095 30.300 -0.177 0.000 0.865 602 R HN 0.338 nan 8.270 nan 0.000 0.447 603 K N -0.244 120.094 120.400 -0.104 0.000 2.152 603 K HA -0.178 4.121 4.320 -0.035 0.000 0.206 603 K C 1.620 178.178 176.600 -0.070 0.000 1.048 603 K CA 1.374 57.609 56.287 -0.086 0.000 0.933 603 K CB 0.084 32.532 32.500 -0.088 0.000 0.721 603 K HN 0.078 nan 8.250 nan 0.000 0.447 604 E N 0.518 120.673 120.200 -0.074 0.000 2.033 604 E HA 0.040 4.369 4.350 -0.035 0.000 0.197 604 E C 0.542 177.103 176.600 -0.064 0.000 0.955 604 E CA 0.227 56.586 56.400 -0.068 0.000 0.855 604 E CB -0.245 29.410 29.700 -0.075 0.000 0.841 604 E HN 0.212 nan 8.360 nan 0.000 0.476 605 I N -0.504 120.023 120.570 -0.072 0.000 2.938 605 I HA 0.167 4.316 4.170 -0.035 0.000 0.285 605 I C -0.249 175.836 176.117 -0.053 0.000 1.182 605 I CA -0.048 61.211 61.300 -0.070 0.000 1.388 605 I CB 0.548 38.495 38.000 -0.087 0.000 1.390 605 I HN -0.068 nan 8.210 nan 0.000 0.600 606 R N 3.237 123.705 120.500 -0.053 0.000 2.310 606 R HA 0.587 4.906 4.340 -0.035 0.000 0.324 606 R C -0.595 175.679 176.300 -0.043 0.000 0.955 606 R CA -0.578 55.500 56.100 -0.036 0.000 0.830 606 R CB 1.554 31.833 30.300 -0.034 0.000 1.154 606 R HN 0.860 nan 8.270 nan 0.000 0.458 607 S N 1.439 117.139 115.700 0.001 0.000 2.726 607 S HA 0.334 4.782 4.470 -0.035 0.000 0.308 607 S C -0.444 174.178 174.600 0.038 0.000 1.115 607 S CA -0.782 57.401 58.200 -0.028 0.000 0.965 607 S CB 1.274 64.473 63.200 -0.002 0.000 1.145 607 S HN 0.495 nan 8.310 nan 0.000 0.532 608 E N 0.631 120.838 120.200 0.012 0.000 2.345 608 E HA 0.187 4.516 4.350 -0.035 0.000 0.259 608 E C 0.355 177.094 176.600 0.230 0.000 1.117 608 E CA -0.267 56.215 56.400 0.137 0.000 0.913 608 E CB 0.566 30.400 29.700 0.223 0.000 1.057 608 E HN 0.665 nan 8.360 nan 0.000 0.432 609 E N 0.588 120.910 120.200 0.203 0.000 2.385 609 E HA -0.100 4.229 4.350 -0.035 0.000 0.194 609 E C 1.277 177.967 176.600 0.151 0.000 1.013 609 E CA 0.360 56.902 56.400 0.237 0.000 0.866 609 E CB 0.096 29.886 29.700 0.149 0.000 0.832 609 E HN 0.355 nan 8.360 nan 0.000 0.500 610 K N 0.062 120.499 120.400 0.062 0.000 2.551 610 K HA -0.003 4.296 4.320 -0.035 0.000 0.192 610 K C 0.492 176.904 176.600 -0.314 0.000 1.027 610 K CA 0.614 56.818 56.287 -0.138 0.000 1.059 610 K CB 0.037 32.398 32.500 -0.232 0.000 0.831 610 K HN 0.017 nan 8.250 nan 0.000 0.508 611 F N -0.142 119.724 119.950 -0.140 0.000 2.682 611 F HA 0.319 4.824 4.527 -0.037 0.000 0.308 611 F C -0.141 175.552 175.800 -0.179 0.000 1.093 611 F CA -0.711 57.160 58.000 -0.215 0.000 1.244 611 F CB 0.380 39.110 39.000 -0.449 0.000 1.052 611 F HN -0.117 nan 8.300 nan 0.000 0.573 612 Y N -1.813 118.674 120.300 0.311 0.000 2.598 612 Y HA 0.353 4.881 4.550 -0.036 0.000 0.340 612 Y C -0.287 175.544 175.900 -0.115 0.000 1.038 612 Y CA -1.970 56.274 58.100 0.240 0.000 1.100 612 Y CB 0.884 39.443 38.460 0.165 0.000 1.281 612 Y HN -0.247 nan 8.280 nan 0.000 0.488 613 F N 4.369 124.275 119.950 -0.074 0.000 2.571 613 F HA 0.168 4.673 4.527 -0.038 0.000 0.384 613 F C -2.088 173.664 175.800 -0.081 0.000 1.058 613 F CA -1.746 56.070 58.000 -0.308 0.000 1.200 613 F CB 0.369 39.381 39.000 0.019 0.000 1.077 613 F HN 0.152 nan 8.300 nan 0.000 0.558 614 P HA 0.016 nan 4.420 nan 0.000 0.267 614 P C -0.671 176.700 177.300 0.119 0.000 1.209 614 P CA 0.229 63.257 63.100 -0.119 0.000 0.763 614 P CB 0.362 31.880 31.700 -0.305 0.000 0.816 615 N N 1.322 120.116 118.700 0.157 0.000 2.727 615 N HA -0.244 4.475 4.740 -0.035 0.000 0.249 615 N C 0.454 176.149 175.510 0.308 0.000 1.048 615 N CA 0.430 53.601 53.050 0.203 0.000 0.714 615 N CB -1.718 36.864 38.487 0.158 0.000 0.959 615 N HN 0.435 nan 8.380 nan 0.000 0.544 616 F N 1.061 121.132 119.950 0.202 0.000 2.069 616 F HA -0.192 4.313 4.527 -0.036 0.000 0.298 616 F C 2.148 178.015 175.800 0.111 0.000 1.113 616 F CA 1.976 60.051 58.000 0.124 0.000 1.214 616 F CB 0.102 39.052 39.000 -0.083 0.000 0.978 616 F HN 0.202 nan 8.300 nan 0.000 0.474 617 E N -0.147 120.087 120.200 0.056 0.000 2.072 617 E HA -0.212 4.116 4.350 -0.035 0.000 0.191 617 E C 2.109 178.914 176.600 0.343 0.000 0.985 617 E CA 1.202 57.566 56.400 -0.060 0.000 0.801 617 E CB -0.437 29.073 29.700 -0.316 0.000 0.750 617 E HN 0.388 nan 8.360 nan 0.000 0.452 618 L N 1.474 122.891 121.223 0.323 0.000 2.017 618 L HA -0.162 4.157 4.340 -0.035 0.000 0.208 618 L C 2.251 179.329 176.870 0.347 0.000 1.073 618 L CA 1.385 56.454 54.840 0.382 0.000 0.745 618 L CB -0.563 41.654 42.059 0.264 0.000 0.894 618 L HN 0.145 nan 8.230 nan 0.000 0.432 619 L N -1.124 120.253 121.223 0.257 0.000 2.051 619 L HA -0.337 3.982 4.340 -0.035 0.000 0.214 619 L C 2.408 179.294 176.870 0.028 0.000 1.076 619 L CA 1.934 56.876 54.840 0.170 0.000 0.758 619 L CB -0.404 41.687 42.059 0.052 0.000 0.890 619 L HN 0.451 nan 8.230 nan 0.000 0.433 620 H N -2.197 116.873 119.070 0.000 0.000 2.395 620 H HA -0.129 4.405 4.556 -0.036 0.000 0.299 620 H C 1.718 177.036 175.328 -0.016 0.000 1.070 620 H CA 2.262 58.263 56.048 -0.078 0.000 1.356 620 H CB -0.316 29.327 29.762 -0.198 0.000 1.401 620 H HN 0.435 nan 8.280 nan 0.000 0.524 621 W N 0.170 121.612 121.300 0.237 0.000 2.335 621 W HA -0.224 4.415 4.660 -0.035 0.000 0.311 621 W C 2.087 178.655 176.519 0.083 0.000 1.213 621 W CA 0.663 58.101 57.345 0.154 0.000 1.274 621 W CB -0.098 29.452 29.460 0.150 0.000 1.148 621 W HN 0.160 nan 8.180 nan 0.000 0.498 622 M N -1.517 118.254 119.600 0.284 0.000 2.132 622 M HA -0.201 4.258 4.480 -0.035 0.000 0.263 622 M C 1.888 178.211 176.300 0.040 0.000 1.065 622 M CA 1.447 56.807 55.300 0.100 0.000 1.122 622 M CB -1.905 30.687 32.600 -0.013 0.000 1.365 622 M HN 0.127 nan 8.290 nan 0.000 0.411 623 Y N 0.636 120.909 120.300 -0.045 0.000 2.145 623 Y HA -0.293 4.236 4.550 -0.035 0.000 0.286 623 Y C 2.685 178.557 175.900 -0.047 0.000 1.145 623 Y CA 2.185 60.240 58.100 -0.076 0.000 1.148 623 Y CB -0.244 38.137 38.460 -0.132 0.000 0.981 623 Y HN 0.156 nan 8.280 nan 0.000 0.507 624 M N 0.213 119.904 119.600 0.152 0.000 2.065 624 M HA -0.213 4.246 4.480 -0.035 0.000 0.259 624 M C 2.342 178.669 176.300 0.044 0.000 1.069 624 M CA 1.868 57.215 55.300 0.078 0.000 1.110 624 M CB -0.518 32.089 32.600 0.012 0.000 1.328 624 M HN 0.122 nan 8.290 nan 0.000 0.405 625 R N -0.441 120.099 120.500 0.068 0.000 2.062 625 R HA -0.095 4.224 4.340 -0.035 0.000 0.229 625 R C 1.520 177.805 176.300 -0.026 0.000 1.128 625 R CA 1.776 57.904 56.100 0.048 0.000 0.960 625 R CB -0.473 29.880 30.300 0.088 0.000 0.855 625 R HN 0.429 nan 8.270 nan 0.000 0.432 626 N N -0.272 118.378 118.700 -0.083 0.000 2.354 626 N HA -0.050 4.669 4.740 -0.035 0.000 0.179 626 N C 1.448 176.842 175.510 -0.193 0.000 1.021 626 N CA 0.885 53.849 53.050 -0.144 0.000 0.887 626 N CB 0.303 38.671 38.487 -0.198 0.000 0.974 626 N HN 0.069 nan 8.380 nan 0.000 0.437 627 V N -0.580 119.176 119.914 -0.262 0.000 3.240 627 V HA 0.107 4.205 4.120 -0.035 0.000 0.218 627 V C 1.824 177.829 176.094 -0.147 0.000 1.190 627 V CA -0.000 62.107 62.300 -0.322 0.000 1.280 627 V CB -0.509 30.831 31.823 -0.805 0.000 1.244 627 V HN -0.042 nan 8.190 nan 0.000 0.512 628 L N 0.441 121.616 121.223 -0.080 0.000 2.042 628 L HA -0.123 4.196 4.340 -0.035 0.000 0.210 628 L C 2.308 179.199 176.870 0.036 0.000 1.076 628 L CA 1.714 56.577 54.840 0.038 0.000 0.749 628 L CB -0.982 41.137 42.059 0.100 0.000 0.893 628 L HN 0.275 nan 8.230 nan 0.000 0.432 629 L N -0.409 120.825 121.223 0.019 0.000 2.046 629 L HA -0.222 4.097 4.340 -0.035 0.000 0.208 629 L C 2.432 179.316 176.870 0.024 0.000 1.077 629 L CA 1.874 56.733 54.840 0.032 0.000 0.747 629 L CB -0.597 41.481 42.059 0.031 0.000 0.896 629 L HN 0.494 nan 8.230 nan 0.000 0.432 630 E N 0.060 120.259 120.200 -0.003 0.000 2.110 630 E HA -0.261 4.067 4.350 -0.035 0.000 0.193 630 E C 2.049 178.652 176.600 0.005 0.000 0.988 630 E CA 1.247 57.642 56.400 -0.008 0.000 0.804 630 E CB 0.141 29.821 29.700 -0.033 0.000 0.745 630 E HN 0.512 nan 8.360 nan 0.000 0.458 631 K N 0.057 120.465 120.400 0.013 0.000 2.062 631 K HA -0.035 4.264 4.320 -0.035 0.000 0.205 631 K C 2.217 178.847 176.600 0.050 0.000 1.051 631 K CA 0.995 57.300 56.287 0.029 0.000 0.941 631 K CB -0.011 32.512 32.500 0.039 0.000 0.719 631 K HN 0.182 nan 8.250 nan 0.000 0.440 632 I N 0.915 121.531 120.570 0.077 0.000 2.286 632 I HA -0.257 3.892 4.170 -0.035 0.000 0.248 632 I C 2.083 178.235 176.117 0.057 0.000 1.115 632 I CA 1.149 62.510 61.300 0.102 0.000 1.392 632 I CB -0.507 37.591 38.000 0.164 0.000 1.065 632 I HN 0.168 nan 8.210 nan 0.000 0.418 633 T N 0.283 114.863 114.554 0.043 0.000 2.643 633 T HA -0.178 4.151 4.350 -0.035 0.000 0.264 633 T C 1.777 176.484 174.700 0.013 0.000 1.045 633 T CA 1.452 63.567 62.100 0.026 0.000 1.155 633 T CB -0.278 68.602 68.868 0.020 0.000 0.863 633 T HN 0.388 nan 8.240 nan 0.000 0.420 634 E N 1.028 121.234 120.200 0.010 0.000 2.085 634 E HA -0.135 4.194 4.350 -0.035 0.000 0.194 634 E C 2.547 179.146 176.600 -0.002 0.000 0.994 634 E CA 1.019 57.420 56.400 0.002 0.000 0.801 634 E CB -0.282 29.419 29.700 0.001 0.000 0.743 634 E HN 0.463 nan 8.360 nan 0.000 0.453 635 A N 2.019 124.840 122.820 0.002 0.000 1.859 635 A HA -0.284 4.015 4.320 -0.035 0.000 0.217 635 A C 1.914 179.483 177.584 -0.025 0.000 1.198 635 A CA 1.902 53.931 52.037 -0.013 0.000 0.629 635 A CB -0.767 18.225 19.000 -0.014 0.000 0.830 635 A HN 0.168 nan 8.150 nan 0.000 0.446 636 N N -0.249 118.439 118.700 -0.019 0.000 2.192 636 N HA -0.203 4.516 4.740 -0.035 0.000 0.188 636 N C 1.837 177.336 175.510 -0.018 0.000 1.013 636 N CA 1.728 54.765 53.050 -0.023 0.000 0.863 636 N CB -0.454 38.030 38.487 -0.006 0.000 0.990 636 N HN 0.709 nan 8.380 nan 0.000 0.430 637 Q N -0.060 119.733 119.800 -0.011 0.000 2.224 637 Q HA -0.061 4.257 4.340 -0.035 0.000 0.203 637 Q C 0.806 176.798 176.000 -0.014 0.000 0.970 637 Q CA 0.806 56.603 55.803 -0.010 0.000 0.865 637 Q CB 0.228 28.962 28.738 -0.006 0.000 0.922 637 Q HN 0.554 nan 8.270 nan 0.000 0.445 638 E N -0.924 119.266 120.200 -0.017 0.000 3.362 638 E HA 0.218 4.546 4.350 -0.035 0.000 0.253 638 E C 1.291 177.875 176.600 -0.027 0.000 0.962 638 E CA 0.081 56.469 56.400 -0.020 0.000 1.399 638 E CB -0.672 29.017 29.700 -0.018 0.000 1.668 638 E HN 0.066 nan 8.360 nan 0.000 0.563 639 G N 0.918 109.700 108.800 -0.029 0.000 3.289 639 G HA2 -0.329 3.610 3.960 -0.035 0.000 0.242 639 G HA3 -0.329 3.610 3.960 -0.035 0.000 0.242 639 G C 0.404 175.275 174.900 -0.048 0.000 1.044 639 G CA 1.808 46.886 45.100 -0.037 0.000 0.747 639 G HN 0.511 nan 8.290 nan 0.000 1.087 640 S N -0.592 115.069 115.700 -0.065 0.000 2.545 640 S HA 0.318 4.767 4.470 -0.035 0.000 0.259 640 S C -1.686 172.854 174.600 -0.101 0.000 1.092 640 S CA -0.460 57.700 58.200 -0.066 0.000 1.054 640 S CB 1.171 64.341 63.200 -0.049 0.000 1.146 640 S HN 0.467 nan 8.310 nan 0.000 0.447 641 D N 4.471 124.808 120.400 -0.106 0.000 2.339 641 D HA 0.201 4.820 4.640 -0.035 0.000 0.256 641 D C 1.407 177.623 176.300 -0.140 0.000 1.214 641 D CA -0.049 53.860 54.000 -0.152 0.000 0.877 641 D CB 0.752 41.476 40.800 -0.126 0.000 1.111 641 D HN 0.629 nan 8.370 nan 0.000 0.478 642 M N 2.948 122.426 119.600 -0.202 0.000 2.374 642 M HA -0.100 4.359 4.480 -0.035 0.000 0.264 642 M C 1.717 177.976 176.300 -0.068 0.000 1.067 642 M CA 0.895 56.125 55.300 -0.117 0.000 1.103 642 M CB 0.062 32.601 32.600 -0.102 0.000 1.402 642 M HN 0.241 nan 8.290 nan 0.000 0.444 643 R N 0.301 120.729 120.500 -0.119 0.000 2.193 643 R HA -0.103 4.216 4.340 -0.035 0.000 0.229 643 R C 1.946 178.236 176.300 -0.016 0.000 1.110 643 R CA 0.828 56.903 56.100 -0.040 0.000 0.988 643 R CB -0.255 30.011 30.300 -0.057 0.000 0.871 643 R HN 0.346 nan 8.270 nan 0.000 0.458 644 E N 0.332 120.512 120.200 -0.033 0.000 2.072 644 E HA -0.099 4.230 4.350 -0.035 0.000 0.190 644 E C 1.228 177.825 176.600 -0.004 0.000 0.982 644 E CA 1.076 57.464 56.400 -0.020 0.000 0.803 644 E CB 0.203 29.886 29.700 -0.029 0.000 0.755 644 E HN 0.335 nan 8.360 nan 0.000 0.453 645 Q N -0.633 119.168 119.800 0.000 0.000 2.073 645 Q HA 0.201 4.519 4.340 -0.035 0.000 0.215 645 Q C -0.098 175.920 176.000 0.029 0.000 0.776 645 Q CA 0.098 55.909 55.803 0.012 0.000 1.008 645 Q CB 1.483 30.225 28.738 0.006 0.000 1.196 645 Q HN 0.240 nan 8.270 nan 0.000 0.458 646 E N 0.044 120.268 120.200 0.040 0.000 3.083 646 E HA 0.018 4.347 4.350 -0.035 0.000 0.168 646 E C 0.792 177.462 176.600 0.116 0.000 0.934 646 E CA 0.058 56.502 56.400 0.073 0.000 1.361 646 E CB 0.684 30.429 29.700 0.074 0.000 1.032 646 E HN -0.021 nan 8.360 nan 0.000 0.447 647 K N 1.728 122.189 120.400 0.102 0.000 2.160 647 K HA -0.236 4.063 4.320 -0.035 0.000 0.206 647 K C 1.363 178.068 176.600 0.175 0.000 1.047 647 K CA 2.568 58.943 56.287 0.146 0.000 0.930 647 K CB -0.156 32.404 32.500 0.100 0.000 0.720 647 K HN 0.280 nan 8.250 nan 0.000 0.450 648 N N -0.078 118.700 118.700 0.130 0.000 2.216 648 N HA -0.106 4.613 4.740 -0.035 0.000 0.183 648 N C 1.501 177.085 175.510 0.123 0.000 1.017 648 N CA 1.201 54.320 53.050 0.115 0.000 0.861 648 N CB -0.151 38.396 38.487 0.100 0.000 0.986 648 N HN 0.040 nan 8.380 nan 0.000 0.428 649 I N 0.403 121.062 120.570 0.147 0.000 2.179 649 I HA -0.220 3.929 4.170 -0.035 0.000 0.242 649 I C 2.215 178.438 176.117 0.176 0.000 1.088 649 I CA 1.113 62.505 61.300 0.154 0.000 1.357 649 I CB -1.387 36.707 38.000 0.157 0.000 1.051 649 I HN 0.506 nan 8.210 nan 0.000 0.409 650 W N 2.686 124.002 121.300 0.027 0.000 2.355 650 W HA -0.287 4.352 4.660 -0.035 0.000 0.309 650 W C 2.492 179.016 176.519 0.009 0.000 1.206 650 W CA 2.567 59.922 57.345 0.016 0.000 1.284 650 W CB -0.290 29.177 29.460 0.012 0.000 1.145 650 W HN 0.286 nan 8.180 nan 0.000 0.502 651 T N -0.481 114.018 114.554 -0.092 0.000 2.867 651 T HA -0.066 4.263 4.350 -0.035 0.000 0.268 651 T C 2.032 176.610 174.700 -0.204 0.000 1.057 651 T CA 1.569 63.537 62.100 -0.219 0.000 1.136 651 T CB -0.902 67.949 68.868 -0.029 0.000 0.874 651 T HN 0.153 nan 8.240 nan 0.000 0.466 652 A N 1.623 124.378 122.820 -0.107 0.000 1.930 652 A HA 0.027 4.325 4.320 -0.035 0.000 0.217 652 A C 2.676 180.168 177.584 -0.154 0.000 1.175 652 A CA 1.658 53.636 52.037 -0.098 0.000 0.627 652 A CB -0.960 18.025 19.000 -0.025 0.000 0.815 652 A HN 0.502 nan 8.150 nan 0.000 0.443 653 S N -0.030 115.561 115.700 -0.183 0.000 2.356 653 S HA -0.211 4.238 4.470 -0.035 0.000 0.223 653 S C 2.119 176.523 174.600 -0.327 0.000 1.032 653 S CA 1.643 59.715 58.200 -0.215 0.000 1.005 653 S CB -0.364 62.726 63.200 -0.183 0.000 0.867 653 S HN 0.737 nan 8.310 nan 0.000 0.449 654 Q N 0.380 119.884 119.800 -0.493 0.000 2.124 654 Q HA -0.024 4.295 4.340 -0.035 0.000 0.202 654 Q C 2.126 177.946 176.000 -0.300 0.000 0.977 654 Q CA 1.166 56.698 55.803 -0.452 0.000 0.850 654 Q CB -0.357 28.050 28.738 -0.551 0.000 0.901 654 Q HN 0.510 nan 8.270 nan 0.000 0.429 655 I N 0.305 120.718 120.570 -0.262 0.000 2.202 655 I HA -0.266 3.883 4.170 -0.035 0.000 0.242 655 I C 2.528 178.498 176.117 -0.245 0.000 1.091 655 I CA 1.012 62.187 61.300 -0.209 0.000 1.368 655 I CB -0.148 37.755 38.000 -0.161 0.000 1.058 655 I HN 0.286 nan 8.210 nan 0.000 0.410 656 M N 0.672 120.119 119.600 -0.256 0.000 2.159 656 M HA -0.251 4.207 4.480 -0.035 0.000 0.263 656 M C 2.356 178.411 176.300 -0.409 0.000 1.063 656 M CA 1.750 56.856 55.300 -0.323 0.000 1.110 656 M CB -0.105 32.355 32.600 -0.234 0.000 1.374 656 M HN 0.060 nan 8.290 nan 0.000 0.411 657 K N 0.146 120.351 120.400 -0.324 0.000 2.026 657 K HA -0.159 4.140 4.320 -0.035 0.000 0.208 657 K C 1.806 178.219 176.600 -0.313 0.000 1.048 657 K CA 1.548 57.650 56.287 -0.308 0.000 0.929 657 K CB -0.235 32.128 32.500 -0.229 0.000 0.713 657 K HN 0.374 nan 8.250 nan 0.000 0.439 658 A N 1.293 123.951 122.820 -0.269 0.000 1.892 658 A HA -0.260 4.039 4.320 -0.035 0.000 0.218 658 A C 2.041 179.453 177.584 -0.287 0.000 1.188 658 A CA 2.212 54.116 52.037 -0.222 0.000 0.631 658 A CB -0.761 18.135 19.000 -0.173 0.000 0.822 658 A HN 0.566 nan 8.150 nan 0.000 0.447 659 E N -0.449 119.510 120.200 -0.402 0.000 2.106 659 E HA -0.127 4.202 4.350 -0.035 0.000 0.192 659 E C 1.943 177.913 176.600 -1.050 0.000 0.984 659 E CA 1.652 57.705 56.400 -0.578 0.000 0.806 659 E CB -0.352 28.979 29.700 -0.615 0.000 0.750 659 E HN 0.632 nan 8.360 nan 0.000 0.458 660 M N 0.128 119.111 119.600 -1.029 0.000 2.175 660 M HA -0.101 4.358 4.480 -0.035 0.000 0.264 660 M C 1.959 178.042 176.300 -0.362 0.000 1.063 660 M CA 1.186 55.909 55.300 -0.962 0.000 1.119 660 M CB -0.074 31.973 32.600 -0.921 0.000 1.377 660 M HN 0.031 nan 8.290 nan 0.000 0.415 661 E N 0.557 120.601 120.200 -0.260 0.000 2.097 661 E HA -0.217 4.112 4.350 -0.035 0.000 0.196 661 E C 2.020 178.616 176.600 -0.005 0.000 1.000 661 E CA 1.438 57.791 56.400 -0.080 0.000 0.804 661 E CB -0.344 29.305 29.700 -0.084 0.000 0.740 661 E HN 0.569 nan 8.360 nan 0.000 0.454 662 R N -0.256 120.213 120.500 -0.053 0.000 2.081 662 R HA -0.143 4.176 4.340 -0.035 0.000 0.235 662 R C 2.356 178.810 176.300 0.256 0.000 1.131 662 R CA 1.438 57.578 56.100 0.066 0.000 0.960 662 R CB -0.326 30.001 30.300 0.045 0.000 0.856 662 R HN 0.240 nan 8.270 nan 0.000 0.436 663 W N 0.913 122.259 121.300 0.075 0.000 2.335 663 W HA -0.115 4.523 4.660 -0.037 0.000 0.311 663 W C 2.210 178.832 176.519 0.171 0.000 1.213 663 W CA 0.506 57.935 57.345 0.140 0.000 1.274 663 W CB -0.919 28.646 29.460 0.176 0.000 1.148 663 W HN 0.055 nan 8.180 nan 0.000 0.498 664 M N 0.003 119.860 119.600 0.428 0.000 2.065 664 M HA -0.236 4.223 4.480 -0.035 0.000 0.259 664 M C 1.819 178.238 176.300 0.198 0.000 1.071 664 M CA 2.421 57.911 55.300 0.318 0.000 1.109 664 M CB -1.758 31.010 32.600 0.281 0.000 1.313 664 M HN 0.044 nan 8.290 nan 0.000 0.408 665 D N -0.125 120.367 120.400 0.154 0.000 2.127 665 D HA -0.252 4.367 4.640 -0.035 0.000 0.190 665 D C 2.116 178.476 176.300 0.101 0.000 1.000 665 D CA 2.131 56.193 54.000 0.103 0.000 0.839 665 D CB -0.163 40.682 40.800 0.076 0.000 0.955 665 D HN 0.222 nan 8.370 nan 0.000 0.446 666 R N 0.410 120.985 120.500 0.125 0.000 2.103 666 R HA -0.242 4.077 4.340 -0.035 0.000 0.242 666 R C 2.247 178.600 176.300 0.088 0.000 1.142 666 R CA 1.937 58.097 56.100 0.100 0.000 0.960 666 R CB -0.362 30.011 30.300 0.122 0.000 0.858 666 R HN 0.390 nan 8.270 nan 0.000 0.439 667 E N 0.212 120.484 120.200 0.120 0.000 2.150 667 E HA -0.125 4.204 4.350 -0.035 0.000 0.193 667 E C 1.927 178.566 176.600 0.065 0.000 0.985 667 E CA 0.890 57.346 56.400 0.094 0.000 0.814 667 E CB 0.023 29.798 29.700 0.124 0.000 0.752 667 E HN 0.431 nan 8.360 nan 0.000 0.466 668 L N -0.101 121.163 121.223 0.069 0.000 2.418 668 L HA 0.062 4.381 4.340 -0.035 0.000 0.218 668 L C 1.956 178.848 176.870 0.037 0.000 1.125 668 L CA 0.438 55.308 54.840 0.049 0.000 0.835 668 L CB -0.107 41.983 42.059 0.052 0.000 0.953 668 L HN 0.012 nan 8.230 nan 0.000 0.454 669 R N 0.866 121.389 120.500 0.039 0.000 2.334 669 R HA 0.152 4.471 4.340 -0.035 0.000 0.220 669 R C -0.057 176.254 176.300 0.020 0.000 0.917 669 R CA 0.225 56.341 56.100 0.027 0.000 1.073 669 R CB 0.305 30.621 30.300 0.026 0.000 1.056 669 R HN 0.300 nan 8.270 nan 0.000 0.506 670 L N -5.575 115.661 121.223 0.021 0.000 4.102 670 L HA 0.334 4.652 4.340 -0.035 0.000 0.434 670 L C 0.007 176.886 176.870 0.014 0.000 1.149 670 L CA -0.091 54.757 54.840 0.014 0.000 1.466 670 L CB -0.403 41.661 42.059 0.009 0.000 1.412 670 L HN 0.068 nan 8.230 nan 0.000 0.562 671 G N 0.266 109.077 108.800 0.019 0.000 2.915 671 G HA2 -0.113 3.826 3.960 -0.035 0.000 0.337 671 G HA3 -0.113 3.826 3.960 -0.035 0.000 0.337 671 G C -2.438 172.473 174.900 0.018 0.000 1.477 671 G CA -0.137 44.972 45.100 0.016 0.000 0.916 671 G HN 0.322 nan 8.290 nan 0.000 0.550 672 P HA 0.289 nan 4.420 nan 0.000 0.300 672 P C 0.618 177.924 177.300 0.009 0.000 1.294 672 P CA 0.083 63.190 63.100 0.012 0.000 0.757 672 P CB 0.319 32.019 31.700 -0.000 0.000 1.377 673 E N -0.614 119.590 120.200 0.007 0.000 3.769 673 E HA 0.214 4.543 4.350 -0.035 0.000 0.318 673 E C 1.105 177.708 176.600 0.004 0.000 0.894 673 E CA -0.265 56.138 56.400 0.005 0.000 1.973 673 E CB -0.135 29.569 29.700 0.006 0.000 1.858 673 E HN 0.193 nan 8.360 nan 0.000 0.628 674 K N 0.870 121.273 120.400 0.005 0.000 3.031 674 K HA 0.100 4.399 4.320 -0.035 0.000 0.165 674 K C 0.233 176.836 176.600 0.006 0.000 1.137 674 K CA -0.003 56.287 56.287 0.005 0.000 1.375 674 K CB -0.979 31.525 32.500 0.006 0.000 1.914 674 K HN 0.522 nan 8.250 nan 0.000 0.490 675 N N 1.839 120.544 118.700 0.008 0.000 2.073 675 N HA -0.111 4.608 4.740 -0.035 0.000 0.276 675 N C 0.345 175.861 175.510 0.010 0.000 1.253 675 N CA 0.874 53.930 53.050 0.010 0.000 0.815 675 N CB -0.429 38.066 38.487 0.012 0.000 1.051 675 N HN 0.637 nan 8.380 nan 0.000 0.477 676 A N 1.956 124.780 122.820 0.008 0.000 5.989 676 A HA -0.260 4.039 4.320 -0.035 0.000 0.346 676 A C 1.039 178.624 177.584 0.000 0.000 1.838 676 A CA 1.895 53.936 52.037 0.007 0.000 0.926 676 A CB -1.326 17.683 19.000 0.016 0.000 1.300 676 A HN 0.848 nan 8.150 nan 0.000 0.441 677 I N -2.299 118.269 120.570 -0.002 0.000 4.197 677 I HA 0.261 4.410 4.170 -0.035 0.000 0.307 677 I C 0.639 176.741 176.117 -0.024 0.000 1.236 677 I CA 0.209 61.511 61.300 0.004 0.000 1.321 677 I CB 0.187 38.206 38.000 0.031 0.000 1.309 677 I HN 0.422 nan 8.210 nan 0.000 0.450 678 L N 4.104 125.289 121.223 -0.063 0.000 2.276 678 L HA 0.430 4.749 4.340 -0.035 0.000 0.286 678 L C -2.323 174.455 176.870 -0.153 0.000 1.024 678 L CA -1.581 53.179 54.840 -0.133 0.000 0.826 678 L CB 1.405 43.316 42.059 -0.248 0.000 1.211 678 L HN -0.192 nan 8.230 nan 0.000 0.422 679 P HA 0.038 nan 4.420 nan 0.000 0.266 679 P C 0.712 177.928 177.300 -0.140 0.000 1.195 679 P CA -0.006 63.034 63.100 -0.099 0.000 0.768 679 P CB 0.672 32.329 31.700 -0.072 0.000 0.838 680 T N 0.478 114.970 114.554 -0.102 0.000 2.778 680 T HA -0.217 4.112 4.350 -0.035 0.000 0.269 680 T C 1.375 176.017 174.700 -0.097 0.000 1.050 680 T CA 1.964 64.005 62.100 -0.098 0.000 1.137 680 T CB -0.639 68.204 68.868 -0.042 0.000 0.860 680 T HN 0.605 nan 8.240 nan 0.000 0.468 681 D N 1.242 121.598 120.400 -0.074 0.000 2.092 681 D HA -0.138 4.481 4.640 -0.035 0.000 0.193 681 D C 1.727 177.981 176.300 -0.078 0.000 0.994 681 D CA 1.349 55.315 54.000 -0.056 0.000 0.828 681 D CB -0.293 40.483 40.800 -0.040 0.000 0.963 681 D HN 0.183 nan 8.370 nan 0.000 0.450 682 D N -0.072 120.262 120.400 -0.109 0.000 2.104 682 D HA -0.137 4.482 4.640 -0.035 0.000 0.194 682 D C 2.094 178.281 176.300 -0.188 0.000 0.994 682 D CA 0.992 54.918 54.000 -0.125 0.000 0.830 682 D CB -0.162 40.557 40.800 -0.136 0.000 0.959 682 D HN 0.348 nan 8.370 nan 0.000 0.452 683 K N 0.277 120.462 120.400 -0.358 0.000 1.991 683 K HA -0.181 4.118 4.320 -0.035 0.000 0.212 683 K C 1.968 178.477 176.600 -0.152 0.000 1.049 683 K CA 1.267 57.181 56.287 -0.621 0.000 0.932 683 K CB -0.288 31.656 32.500 -0.926 0.000 0.717 683 K HN 0.006 nan 8.250 nan 0.000 0.441 684 N N 1.315 119.975 118.700 -0.066 0.000 2.094 684 N HA -0.190 4.529 4.740 -0.035 0.000 0.191 684 N C 1.391 176.931 175.510 0.049 0.000 1.023 684 N CA 1.633 54.704 53.050 0.035 0.000 0.857 684 N CB 0.055 38.554 38.487 0.020 0.000 1.013 684 N HN 0.132 nan 8.380 nan 0.000 0.426 685 K N -0.115 120.293 120.400 0.015 0.000 2.063 685 K HA -0.090 4.209 4.320 -0.035 0.000 0.208 685 K C 2.098 178.735 176.600 0.062 0.000 1.048 685 K CA 1.342 57.646 56.287 0.028 0.000 0.928 685 K CB -0.215 32.288 32.500 0.006 0.000 0.713 685 K HN 0.295 nan 8.250 nan 0.000 0.442 686 I N 0.815 121.438 120.570 0.088 0.000 2.179 686 I HA -0.298 3.850 4.170 -0.035 0.000 0.242 686 I C 2.438 178.676 176.117 0.202 0.000 1.088 686 I CA 1.015 62.416 61.300 0.168 0.000 1.357 686 I CB -0.214 37.957 38.000 0.284 0.000 1.051 686 I HN 0.191 nan 8.210 nan 0.000 0.409 687 M N 0.073 119.826 119.600 0.256 0.000 2.159 687 M HA -0.167 4.292 4.480 -0.035 0.000 0.263 687 M C 2.406 178.771 176.300 0.109 0.000 1.063 687 M CA 1.816 57.234 55.300 0.197 0.000 1.110 687 M CB -0.879 31.860 32.600 0.231 0.000 1.374 687 M HN 0.239 nan 8.290 nan 0.000 0.411 688 I N -0.926 119.700 120.570 0.093 0.000 2.226 688 I HA -0.284 3.865 4.170 -0.035 0.000 0.245 688 I C 2.683 178.835 176.117 0.058 0.000 1.100 688 I CA 1.181 62.520 61.300 0.064 0.000 1.374 688 I CB -0.413 37.617 38.000 0.051 0.000 1.057 688 I HN 0.289 nan 8.210 nan 0.000 0.413 689 S N 0.396 116.135 115.700 0.064 0.000 2.355 689 S HA -0.128 4.321 4.470 -0.035 0.000 0.222 689 S C 2.105 176.740 174.600 0.058 0.000 1.031 689 S CA 1.312 59.546 58.200 0.057 0.000 0.993 689 S CB -0.208 63.027 63.200 0.057 0.000 0.859 689 S HN 0.218 nan 8.310 nan 0.000 0.453 690 V N 2.518 122.471 119.914 0.065 0.000 2.295 690 V HA -0.161 3.938 4.120 -0.035 0.000 0.246 690 V C 2.664 178.786 176.094 0.048 0.000 1.049 690 V CA 2.074 64.405 62.300 0.052 0.000 1.024 690 V CB -0.760 31.082 31.823 0.032 0.000 0.648 690 V HN 0.457 nan 8.190 nan 0.000 0.447 691 R N 0.157 120.683 120.500 0.043 0.000 2.091 691 R HA -0.223 4.096 4.340 -0.035 0.000 0.238 691 R C 2.415 178.747 176.300 0.054 0.000 1.136 691 R CA 1.860 57.984 56.100 0.040 0.000 0.959 691 R CB -0.443 29.878 30.300 0.035 0.000 0.856 691 R HN 0.506 nan 8.270 nan 0.000 0.437 692 K N 0.755 121.186 120.400 0.051 0.000 1.991 692 K HA -0.208 4.091 4.320 -0.035 0.000 0.212 692 K C 2.148 178.784 176.600 0.060 0.000 1.049 692 K CA 1.552 57.868 56.287 0.049 0.000 0.932 692 K CB 0.091 32.615 32.500 0.041 0.000 0.717 692 K HN 0.053 nan 8.250 nan 0.000 0.441 693 Q N 0.527 120.367 119.800 0.068 0.000 2.124 693 Q HA -0.104 4.215 4.340 -0.035 0.000 0.202 693 Q C 2.234 178.313 176.000 0.132 0.000 0.977 693 Q CA 1.208 57.059 55.803 0.081 0.000 0.850 693 Q CB -0.162 28.624 28.738 0.080 0.000 0.901 693 Q HN 0.489 nan 8.270 nan 0.000 0.429 694 I N 0.654 121.321 120.570 0.162 0.000 2.202 694 I HA -0.254 3.895 4.170 -0.035 0.000 0.242 694 I C 2.367 178.641 176.117 0.261 0.000 1.091 694 I CA 1.216 62.686 61.300 0.284 0.000 1.368 694 I CB -0.172 37.925 38.000 0.161 0.000 1.058 694 I HN 0.178 nan 8.210 nan 0.000 0.410 695 E N 1.652 121.939 120.200 0.146 0.000 2.110 695 E HA -0.188 4.140 4.350 -0.035 0.000 0.193 695 E C 2.009 178.653 176.600 0.074 0.000 0.988 695 E CA 1.381 57.845 56.400 0.107 0.000 0.804 695 E CB -0.273 29.468 29.700 0.069 0.000 0.745 695 E HN 0.445 nan 8.360 nan 0.000 0.458 696 I N 0.241 120.847 120.570 0.060 0.000 2.127 696 I HA -0.317 3.832 4.170 -0.035 0.000 0.241 696 I C 2.562 178.674 176.117 -0.009 0.000 1.075 696 I CA 1.642 62.957 61.300 0.024 0.000 1.334 696 I CB -0.442 37.571 38.000 0.022 0.000 1.040 696 I HN 0.236 nan 8.210 nan 0.000 0.405 697 Q N 1.115 120.905 119.800 -0.017 0.000 2.096 697 Q HA -0.228 4.091 4.340 -0.035 0.000 0.204 697 Q C 2.118 177.988 176.000 -0.217 0.000 0.982 697 Q CA 3.019 58.722 55.803 -0.166 0.000 0.850 697 Q CB -0.568 27.995 28.738 -0.293 0.000 0.901 697 Q HN 0.647 nan 8.270 nan 0.000 0.422 698 T N -2.208 112.306 114.554 -0.067 0.000 2.867 698 T HA -0.084 4.245 4.350 -0.035 0.000 0.268 698 T C 1.690 176.373 174.700 -0.027 0.000 1.057 698 T CA 1.307 63.398 62.100 -0.015 0.000 1.136 698 T CB -0.186 68.767 68.868 0.142 0.000 0.874 698 T HN 0.266 nan 8.240 nan 0.000 0.466 699 K N 0.616 121.005 120.400 -0.018 0.000 2.148 699 K HA 0.177 4.476 4.320 -0.035 0.000 0.204 699 K C 2.185 178.760 176.600 -0.042 0.000 1.050 699 K CA 1.058 57.334 56.287 -0.018 0.000 0.942 699 K CB -0.302 32.195 32.500 -0.006 0.000 0.724 699 K HN 0.421 nan 8.250 nan 0.000 0.446 700 I N 0.970 121.499 120.570 -0.069 0.000 2.202 700 I HA -0.311 3.838 4.170 -0.035 0.000 0.242 700 I C 2.280 178.340 176.117 -0.094 0.000 1.091 700 I CA 1.368 62.618 61.300 -0.083 0.000 1.368 700 I CB -0.302 37.633 38.000 -0.109 0.000 1.058 700 I HN 0.217 nan 8.210 nan 0.000 0.410 701 Q N 0.677 120.399 119.800 -0.130 0.000 2.050 701 Q HA -0.190 4.129 4.340 -0.035 0.000 0.202 701 Q C 1.990 177.949 176.000 -0.068 0.000 0.980 701 Q CA 1.520 57.248 55.803 -0.125 0.000 0.840 701 Q CB -0.238 28.393 28.738 -0.178 0.000 0.898 701 Q HN 0.466 nan 8.270 nan 0.000 0.424 702 N N 0.684 119.357 118.700 -0.046 0.000 2.272 702 N HA -0.135 4.584 4.740 -0.035 0.000 0.185 702 N C 1.468 176.964 175.510 -0.023 0.000 1.014 702 N CA 1.257 54.293 53.050 -0.023 0.000 0.870 702 N CB -0.323 38.159 38.487 -0.009 0.000 0.975 702 N HN 0.274 nan 8.380 nan 0.000 0.433 703 A N 0.753 123.554 122.820 -0.031 0.000 1.930 703 A HA -0.073 4.226 4.320 -0.035 0.000 0.217 703 A C 1.245 178.812 177.584 -0.028 0.000 1.175 703 A CA 1.083 53.104 52.037 -0.027 0.000 0.627 703 A CB -0.066 18.916 19.000 -0.030 0.000 0.815 703 A HN 0.218 nan 8.150 nan 0.000 0.443 704 K N 0.000 120.378 120.400 -0.037 0.000 2.780 704 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 704 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 704 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 704 K HN 0.000 nan 8.250 nan 0.000 0.543