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 3puq_1_C DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNDFQW 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 LWPDVXXXXX XXXXXXXXYL 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 NAKNK 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 0.000 176.653 177.300 -1.078 0.000 1.155 192 P CA 0.000 62.021 63.100 -1.798 0.000 0.800 192 P CB 0.000 30.305 31.700 -2.324 0.000 0.726 193 K N 1.873 121.895 120.400 -0.630 0.000 2.336 193 K HA 0.010 4.330 4.320 -0.001 0.000 0.262 193 K C 1.251 177.637 176.600 -0.356 0.000 0.992 193 K CA 0.590 56.635 56.287 -0.403 0.000 0.927 193 K CB 1.569 33.922 32.500 -0.245 0.000 0.956 193 K HN 0.298 nan 8.250 nan 0.000 0.495 194 E N 1.599 121.653 120.200 -0.242 0.000 2.355 194 E HA -0.268 4.081 4.350 -0.001 0.000 0.209 194 E C 0.701 177.225 176.600 -0.128 0.000 1.050 194 E CA 1.997 58.298 56.400 -0.165 0.000 0.843 194 E CB -0.351 29.270 29.700 -0.133 0.000 0.742 194 E HN 0.561 nan 8.360 nan 0.000 0.489 195 S N 0.847 116.467 115.700 -0.133 0.000 2.496 195 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 195 S C -0.222 174.473 174.600 0.158 0.000 0.996 195 S CA 0.585 58.739 58.200 -0.077 0.000 0.927 195 S CB -0.125 63.029 63.200 -0.077 0.000 0.774 195 S HN 0.557 nan 8.310 nan 0.000 0.524 196 D N 1.689 122.125 120.400 0.061 0.000 2.225 196 D HA 0.283 4.923 4.640 -0.001 0.000 0.248 196 D C 0.167 176.451 176.300 -0.027 0.000 1.096 196 D CA -0.779 53.243 54.000 0.037 0.000 0.863 196 D CB 0.552 41.273 40.800 -0.132 0.000 1.156 196 D HN 0.130 nan 8.370 nan 0.000 0.450 197 R N 1.697 122.091 120.500 -0.178 0.000 2.441 197 R HA 0.287 4.627 4.340 -0.001 0.000 0.284 197 R C -0.483 175.705 176.300 -0.186 0.000 1.070 197 R CA -0.874 54.884 56.100 -0.570 0.000 1.047 197 R CB 0.863 30.855 30.300 -0.514 0.000 1.016 197 R HN 0.636 nan 8.270 nan 0.000 0.477 198 C N 3.702 122.975 119.300 -0.045 0.000 2.648 198 C HA 0.256 4.715 4.460 -0.001 0.000 0.415 198 C C 1.908 176.829 174.990 -0.114 0.000 1.366 198 C CA 0.274 59.322 59.018 0.050 0.000 1.756 198 C CB -0.517 27.248 27.740 0.042 0.000 2.549 198 C HN 0.960 nan 8.230 nan 0.000 0.597 199 G N 3.971 112.569 108.800 -0.335 0.000 2.776 199 G HA2 0.198 4.158 3.960 -0.001 0.000 0.209 199 G HA3 0.198 4.158 3.960 -0.001 0.000 0.209 199 G C 1.186 176.124 174.900 0.062 0.000 1.145 199 G CA 0.807 45.753 45.100 -0.256 0.000 0.791 199 G HN 1.084 nan 8.290 nan 0.000 0.530 200 G N -0.085 108.814 108.800 0.164 0.000 2.662 200 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.207 200 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.207 200 G C 1.813 176.785 174.900 0.121 0.000 1.154 200 G CA 1.217 46.447 45.100 0.216 0.000 0.837 200 G HN 0.629 nan 8.290 nan 0.000 0.580 201 C N -1.025 118.343 119.300 0.113 0.000 2.735 201 C HA 0.576 5.036 4.460 -0.001 0.000 0.271 201 C C 2.299 177.317 174.990 0.047 0.000 1.281 201 C CA 0.486 59.559 59.018 0.092 0.000 1.719 201 C CB 0.006 27.822 27.740 0.127 0.000 2.024 201 C HN 1.266 nan 8.230 nan 0.000 0.566 202 G N 1.023 109.820 108.800 -0.005 0.000 2.199 202 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 202 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 202 G C 0.115 174.901 174.900 -0.190 0.000 0.982 202 G CA 0.492 45.535 45.100 -0.095 0.000 0.632 202 G HN 0.687 nan 8.290 nan 0.000 0.529 203 K N -0.548 119.824 120.400 -0.048 0.000 2.107 203 K HA 0.653 4.973 4.320 -0.001 0.000 0.251 203 K C -0.087 176.499 176.600 -0.024 0.000 1.012 203 K CA -0.281 56.026 56.287 0.033 0.000 0.920 203 K CB 0.547 33.157 32.500 0.183 0.000 1.033 203 K HN 0.097 nan 8.250 nan 0.000 0.478 204 F N -0.307 119.792 119.950 0.248 0.000 2.585 204 F HA 0.211 4.738 4.527 -0.001 0.000 0.350 204 F C 1.203 177.207 175.800 0.340 0.000 1.074 204 F CA -0.700 57.433 58.000 0.222 0.000 1.032 204 F CB 0.748 39.796 39.000 0.079 0.000 1.330 204 F HN 0.446 nan 8.300 nan 0.000 0.495 238 D N 0.145 120.577 120.400 0.053 0.000 2.172 238 D HA -0.079 4.561 4.640 -0.001 0.000 0.196 238 D C 0.807 176.854 176.300 -0.422 0.000 0.999 238 D CA 1.361 55.266 54.000 -0.159 0.000 0.856 238 D CB -0.125 40.549 40.800 -0.211 0.000 0.934 238 D HN 0.337 nan 8.370 nan 0.000 0.453 239 F N 0.051 119.979 119.950 -0.035 0.000 2.654 239 F HA 0.256 4.783 4.527 -0.001 0.000 0.303 239 F C 1.122 176.879 175.800 -0.073 0.000 1.099 239 F CA -0.372 57.550 58.000 -0.129 0.000 1.270 239 F CB 0.290 39.183 39.000 -0.179 0.000 1.024 239 F HN -0.276 nan 8.300 nan 0.000 0.548 240 Q N -0.973 118.909 119.800 0.138 0.000 2.308 240 Q HA 0.262 4.602 4.340 -0.001 0.000 0.207 240 Q C -1.085 174.847 176.000 -0.113 0.000 1.035 240 Q CA -0.288 55.617 55.803 0.170 0.000 1.008 240 Q CB 0.952 29.894 28.738 0.340 0.000 1.168 240 Q HN 0.206 nan 8.270 nan 0.000 0.565 241 W N 0.574 121.842 121.300 -0.054 0.000 2.689 241 W HA 0.602 5.262 4.660 -0.000 0.000 0.340 241 W C -0.878 175.372 176.519 -0.448 0.000 1.060 241 W CA -0.474 56.735 57.345 -0.226 0.000 1.218 241 W CB 1.106 30.537 29.460 -0.048 0.000 1.410 241 W HN 0.370 nan 8.180 nan 0.000 0.528 242 I N 1.836 122.275 120.570 -0.219 0.000 2.619 242 I HA 0.769 4.938 4.170 -0.001 0.000 0.292 242 I C -0.315 175.745 176.117 -0.094 0.000 1.100 242 I CA -0.677 60.407 61.300 -0.360 0.000 1.043 242 I CB 1.649 39.044 38.000 -1.007 0.000 1.239 242 I HN 0.412 nan 8.210 nan 0.000 0.420 243 G N 5.518 114.081 108.800 -0.395 0.000 2.415 243 G HA2 0.464 4.424 3.960 -0.001 0.000 0.327 243 G HA3 0.464 4.424 3.960 -0.001 0.000 0.327 243 G C -0.914 173.882 174.900 -0.173 0.000 1.182 243 G CA -0.571 44.094 45.100 -0.726 0.000 0.924 243 G HN 0.813 nan 8.290 nan 0.000 0.470 244 C N 2.190 121.477 119.300 -0.022 0.000 2.629 244 C HA 0.203 4.662 4.460 -0.001 0.000 0.410 244 C C 1.626 176.545 174.990 -0.119 0.000 1.339 244 C CA -0.132 58.874 59.018 -0.019 0.000 1.810 244 C CB -0.083 27.673 27.740 0.027 0.000 2.549 244 C HN 0.918 nan 8.230 nan 0.000 0.589 245 D N 2.268 122.593 120.400 -0.125 0.000 2.348 245 D HA -0.040 4.599 4.640 -0.001 0.000 0.216 245 D C 1.895 178.239 176.300 0.073 0.000 0.970 245 D CA 1.422 55.379 54.000 -0.073 0.000 0.889 245 D CB 0.453 41.148 40.800 -0.175 0.000 0.912 245 D HN 0.633 nan 8.370 nan 0.000 0.524 246 S N -1.476 114.302 115.700 0.131 0.000 2.583 246 S HA -0.053 4.416 4.470 -0.001 0.000 0.203 246 S C 2.156 176.771 174.600 0.025 0.000 0.952 246 S CA 0.544 58.794 58.200 0.083 0.000 0.887 246 S CB -0.639 62.570 63.200 0.014 0.000 0.857 246 S HN 0.574 nan 8.310 nan 0.000 0.611 247 C N 2.095 121.404 119.300 0.016 0.000 2.491 247 C HA 0.317 4.777 4.460 -0.001 0.000 0.277 247 C C 1.224 176.204 174.990 -0.016 0.000 1.455 247 C CA 0.428 59.455 59.018 0.014 0.000 1.758 247 C CB -1.240 26.519 27.740 0.032 0.000 1.745 247 C HN 0.648 nan 8.230 nan 0.000 0.558 248 Q N 0.361 120.128 119.800 -0.054 0.000 2.305 248 Q HA -0.210 4.129 4.340 -0.001 0.000 0.203 248 Q C 0.553 176.436 176.000 -0.195 0.000 0.663 248 Q CA 2.035 57.762 55.803 -0.126 0.000 1.389 248 Q CB -2.625 26.076 28.738 -0.062 0.000 1.566 248 Q HN 0.994 nan 8.270 nan 0.000 0.755 249 T N -1.952 112.525 114.554 -0.128 0.000 2.918 249 T HA 0.309 4.659 4.350 -0.001 0.000 0.302 249 T C -0.001 174.531 174.700 -0.280 0.000 1.045 249 T CA -0.345 61.654 62.100 -0.169 0.000 1.114 249 T CB 0.609 69.360 68.868 -0.196 0.000 0.965 249 T HN 0.230 nan 8.240 nan 0.000 0.540 250 W N 2.373 123.544 121.300 -0.216 0.000 2.381 250 W HA 0.586 5.246 4.660 -0.001 0.000 0.329 250 W C -0.750 175.661 176.519 -0.181 0.000 1.157 250 W CA -0.561 56.735 57.345 -0.081 0.000 1.240 250 W CB 0.866 30.250 29.460 -0.126 0.000 1.199 250 W HN 0.634 nan 8.180 nan 0.000 0.579 251 Y N 1.081 121.629 120.300 0.413 0.000 2.512 251 Y HA 0.264 4.813 4.550 -0.001 0.000 0.348 251 Y C 0.458 176.182 175.900 -0.294 0.000 0.990 251 Y CA -1.352 56.805 58.100 0.094 0.000 1.033 251 Y CB 1.222 39.679 38.460 -0.005 0.000 1.259 251 Y HN 0.216 nan 8.280 nan 0.000 0.461 252 H N 2.805 121.597 119.070 -0.463 0.000 2.928 252 H HA 0.008 4.563 4.556 -0.001 0.000 0.338 252 H C 0.705 175.731 175.328 -0.503 0.000 1.047 252 H CA 0.660 56.247 56.048 -0.769 0.000 1.435 252 H CB 0.591 29.973 29.762 -0.634 0.000 1.428 252 H HN 0.823 nan 8.280 nan 0.000 0.590 253 F N 1.437 121.107 119.950 -0.467 0.000 2.115 253 F HA -0.276 4.250 4.527 -0.001 0.000 0.300 253 F C 2.353 177.806 175.800 -0.579 0.000 1.092 253 F CA 0.932 58.486 58.000 -0.744 0.000 1.245 253 F CB -0.054 38.140 39.000 -1.343 0.000 0.995 253 F HN 0.391 nan 8.300 nan 0.000 0.481 254 L N -1.066 119.976 121.223 -0.301 0.000 2.362 254 L HA -0.133 4.207 4.340 -0.001 0.000 0.219 254 L C 1.621 178.430 176.870 -0.102 0.000 1.134 254 L CA 1.364 56.087 54.840 -0.194 0.000 0.807 254 L CB -0.558 41.213 42.059 -0.481 0.000 0.927 254 L HN 0.190 nan 8.230 nan 0.000 0.447 255 C N -1.735 117.521 119.300 -0.073 0.000 2.912 255 C HA 0.146 4.606 4.460 -0.001 0.000 0.274 255 C C 2.700 177.710 174.990 0.032 0.000 1.248 255 C CA 0.397 59.437 59.018 0.038 0.000 1.694 255 C CB -0.839 26.986 27.740 0.141 0.000 2.024 255 C HN 0.714 nan 8.230 nan 0.000 0.605 256 S N 0.419 116.073 115.700 -0.075 0.000 2.515 256 S HA 0.221 4.691 4.470 -0.001 0.000 0.231 256 S C 1.674 176.187 174.600 -0.144 0.000 0.987 256 S CA 1.449 59.482 58.200 -0.278 0.000 0.936 256 S CB -0.372 62.619 63.200 -0.348 0.000 0.766 256 S HN 1.024 nan 8.310 nan 0.000 0.528 257 G N 0.182 108.963 108.800 -0.032 0.000 2.217 257 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.246 257 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.246 257 G C -0.124 174.818 174.900 0.070 0.000 0.990 257 G CA 0.111 45.223 45.100 0.020 0.000 0.627 257 G HN 0.462 nan 8.290 nan 0.000 0.522 258 L N 1.827 123.114 121.223 0.107 0.000 2.461 258 L HA 0.432 4.771 4.340 -0.001 0.000 0.272 258 L C 0.969 177.899 176.870 0.100 0.000 1.197 258 L CA 0.021 54.943 54.840 0.136 0.000 0.836 258 L CB 0.527 42.734 42.059 0.247 0.000 1.105 258 L HN 0.387 nan 8.230 nan 0.000 0.477 259 E N 1.637 121.769 120.200 -0.114 0.000 2.318 259 E HA 0.081 4.431 4.350 -0.001 0.000 0.265 259 E C 0.359 176.591 176.600 -0.615 0.000 1.069 259 E CA -0.488 55.793 56.400 -0.198 0.000 0.893 259 E CB 0.774 30.458 29.700 -0.026 0.000 1.076 259 E HN 0.507 nan 8.360 nan 0.000 0.414 260 Q N 1.483 120.883 119.800 -0.666 0.000 2.152 260 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 260 Q C 1.791 177.233 176.000 -0.929 0.000 0.985 260 Q CA 1.922 56.990 55.803 -1.225 0.000 0.863 260 Q CB -0.212 28.226 28.738 -0.501 0.000 0.904 260 Q HN 0.725 nan 8.270 nan 0.000 0.422 261 F N -0.387 119.259 119.950 -0.506 0.000 2.546 261 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 261 F C 1.196 176.744 175.800 -0.421 0.000 1.120 261 F CA 0.839 58.568 58.000 -0.451 0.000 1.456 261 F CB -0.080 38.849 39.000 -0.120 0.000 1.088 261 F HN 0.025 nan 8.300 nan 0.000 0.572 262 E N -0.773 118.769 120.200 -1.097 0.000 2.415 262 E HA -0.066 4.284 4.350 -0.001 0.000 0.197 262 E C 1.501 177.842 176.600 -0.431 0.000 1.007 262 E CA 0.055 55.947 56.400 -0.846 0.000 0.890 262 E CB -0.237 29.042 29.700 -0.701 0.000 0.891 262 E HN 0.380 nan 8.360 nan 0.000 0.496 263 Y N 0.150 120.160 120.300 -0.484 0.000 2.139 263 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 263 Y C 2.158 177.829 175.900 -0.382 0.000 1.179 263 Y CA 1.119 58.896 58.100 -0.538 0.000 1.161 263 Y CB -1.177 36.719 38.460 -0.941 0.000 0.970 263 Y HN 0.322 nan 8.280 nan 0.000 0.511 264 Y N -2.056 118.063 120.300 -0.303 0.000 2.466 264 Y HA 0.323 4.872 4.550 -0.001 0.000 0.272 264 Y C 1.448 177.219 175.900 -0.215 0.000 1.169 264 Y CA 0.009 57.942 58.100 -0.278 0.000 1.285 264 Y CB -0.735 37.528 38.460 -0.328 0.000 1.078 264 Y HN -0.022 nan 8.280 nan 0.000 0.523 265 L N -0.437 120.357 121.223 -0.716 0.000 2.209 265 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 265 L C -0.179 176.484 176.870 -0.345 0.000 1.094 265 L CA 0.384 54.791 54.840 -0.721 0.000 0.790 265 L CB -0.204 41.265 42.059 -0.983 0.000 0.932 265 L HN 0.143 nan 8.230 nan 0.000 0.447 266 Y N -0.285 120.006 120.300 -0.015 0.000 2.335 266 Y HA 0.129 4.679 4.550 -0.001 0.000 0.339 266 Y C 1.128 176.834 175.900 -0.324 0.000 0.987 266 Y CA -1.018 57.017 58.100 -0.108 0.000 1.140 266 Y CB 1.127 39.578 38.460 -0.015 0.000 1.173 266 Y HN -0.052 nan 8.280 nan 0.000 0.486 267 E N 2.332 122.178 120.200 -0.590 0.000 2.122 267 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 267 E C -0.168 176.219 176.600 -0.355 0.000 0.977 267 E CA 0.750 56.598 56.400 -0.919 0.000 0.820 267 E CB 0.337 29.363 29.700 -1.123 0.000 0.770 267 E HN 0.440 nan 8.360 nan 0.000 0.462 268 K N 0.719 120.946 120.400 -0.289 0.000 2.425 268 K HA 0.194 4.513 4.320 -0.001 0.000 0.259 268 K C -1.518 174.784 176.600 -0.498 0.000 0.978 268 K CA -0.572 55.489 56.287 -0.376 0.000 0.883 268 K CB 1.112 33.355 32.500 -0.429 0.000 1.110 268 K HN 0.030 nan 8.250 nan 0.000 0.436 269 F N 4.053 123.659 119.950 -0.572 0.000 2.408 269 F HA 0.442 4.969 4.527 -0.001 0.000 0.344 269 F C -1.096 174.305 175.800 -0.666 0.000 1.112 269 F CA -0.653 57.035 58.000 -0.521 0.000 1.096 269 F CB 0.585 39.436 39.000 -0.248 0.000 1.129 269 F HN 0.354 nan 8.300 nan 0.000 0.486 270 F N 6.288 125.644 119.950 -0.990 0.000 2.449 270 F HA 0.343 4.870 4.527 -0.001 0.000 0.342 270 F C 0.514 175.513 175.800 -1.335 0.000 1.127 270 F CA -1.119 56.323 58.000 -0.929 0.000 0.975 270 F CB 0.843 39.508 39.000 -0.559 0.000 1.146 270 F HN 0.699 nan 8.300 nan 0.000 0.444 271 C N 2.912 121.666 119.300 -0.910 0.000 2.705 271 C HA 0.255 4.714 4.460 -0.001 0.000 0.348 271 C C -1.259 173.503 174.990 -0.381 0.000 1.386 271 C CA -1.051 57.544 59.018 -0.704 0.000 2.361 271 C CB 0.725 28.303 27.740 -0.270 0.000 2.486 271 C HN 0.671 nan 8.230 nan 0.000 0.728 272 P HA -0.068 nan 4.420 nan 0.000 0.220 272 P C 1.373 178.600 177.300 -0.122 0.000 1.148 272 P CA 1.564 64.573 63.100 -0.152 0.000 0.803 272 P CB -0.115 31.530 31.700 -0.091 0.000 0.782 273 K N -1.310 119.040 120.400 -0.083 0.000 2.362 273 K HA -0.008 4.312 4.320 -0.001 0.000 0.200 273 K C 1.593 178.128 176.600 -0.109 0.000 1.046 273 K CA 0.884 57.148 56.287 -0.038 0.000 0.952 273 K CB -0.874 31.650 32.500 0.039 0.000 0.753 273 K HN 0.262 nan 8.250 nan 0.000 0.466 274 C N -0.569 118.586 119.300 -0.241 0.000 2.964 274 C HA 0.118 4.577 4.460 -0.001 0.000 0.358 274 C C 2.573 177.156 174.990 -0.678 0.000 1.289 274 C CA -0.327 58.386 59.018 -0.509 0.000 1.856 274 C CB -0.236 27.265 27.740 -0.399 0.000 2.488 274 C HN 0.087 nan 8.230 nan 0.000 0.604 275 V N 2.713 122.360 119.914 -0.444 0.000 2.370 275 V HA -0.188 3.931 4.120 -0.001 0.000 0.252 275 V C -0.292 175.548 176.094 -0.423 0.000 1.068 275 V CA 2.378 64.412 62.300 -0.444 0.000 1.061 275 V CB -1.631 29.979 31.823 -0.354 0.000 0.656 275 V HN 0.396 nan 8.190 nan 0.000 0.455 276 P HA -0.168 nan 4.420 nan 0.000 0.216 276 P C 1.349 178.567 177.300 -0.137 0.000 1.150 276 P CA 1.885 64.881 63.100 -0.173 0.000 0.843 276 P CB -0.159 31.509 31.700 -0.053 0.000 0.787 277 H N -3.434 115.510 119.070 -0.210 0.000 2.604 277 H HA 0.209 4.764 4.556 -0.001 0.000 0.273 277 H C 1.457 176.605 175.328 -0.300 0.000 0.971 277 H CA 1.498 57.418 56.048 -0.214 0.000 1.249 277 H CB -1.039 28.621 29.762 -0.170 0.000 1.449 277 H HN 0.113 nan 8.280 nan 0.000 0.512 278 T N -1.910 112.266 114.554 -0.631 0.000 3.014 278 T HA 0.341 4.691 4.350 -0.001 0.000 0.263 278 T C 1.293 175.608 174.700 -0.643 0.000 1.078 278 T CA 0.694 62.309 62.100 -0.808 0.000 1.135 278 T CB -0.258 67.666 68.868 -1.574 0.000 0.895 278 T HN 0.764 nan 8.240 nan 0.000 0.480 279 G N 1.241 109.741 108.800 -0.501 0.000 2.760 279 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.246 279 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.246 279 G C -0.716 173.981 174.900 -0.338 0.000 1.359 279 G CA -0.492 44.376 45.100 -0.386 0.000 0.861 279 G HN 0.703 nan 8.290 nan 0.000 0.541 280 H N 0.166 119.208 119.070 -0.047 0.000 2.679 280 H HA 0.414 4.969 4.556 -0.001 0.000 0.369 280 H C 1.254 176.614 175.328 0.053 0.000 1.178 280 H CA 0.462 56.490 56.048 -0.033 0.000 1.419 280 H CB 0.689 30.417 29.762 -0.056 0.000 1.458 280 H HN 0.594 nan 8.280 nan 0.000 0.605 281 S N 1.243 116.905 115.700 -0.063 0.000 2.558 281 S HA -0.014 4.455 4.470 -0.001 0.000 0.287 281 S C 0.498 174.988 174.600 -0.184 0.000 1.321 281 S CA -0.297 57.683 58.200 -0.366 0.000 1.048 281 S CB 0.074 62.722 63.200 -0.920 0.000 0.844 281 S HN 0.254 nan 8.310 nan 0.000 0.512 282 I N 3.018 123.514 120.570 -0.124 0.000 2.336 282 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 282 I C 0.850 177.045 176.117 0.131 0.000 0.991 282 I CA -0.394 60.924 61.300 0.031 0.000 1.227 282 I CB 0.915 38.909 38.000 -0.009 0.000 1.366 282 I HN 0.587 nan 8.210 nan 0.000 0.466 283 R N 4.676 125.318 120.500 0.236 0.000 2.560 283 R HA 0.370 4.709 4.340 -0.001 0.000 0.270 283 R C -0.891 175.490 176.300 0.135 0.000 1.074 283 R CA -0.683 55.556 56.100 0.231 0.000 1.140 283 R CB 0.180 30.627 30.300 0.245 0.000 1.073 283 R HN 0.263 nan 8.270 nan 0.000 0.527 284 Y N 1.347 121.763 120.300 0.193 0.000 2.702 284 Y HA -0.058 4.491 4.550 -0.001 0.000 0.336 284 Y C 0.751 176.860 175.900 0.349 0.000 1.235 284 Y CA 0.586 58.815 58.100 0.215 0.000 1.492 284 Y CB 0.315 38.845 38.460 0.117 0.000 1.308 284 Y HN 0.277 nan 8.280 nan 0.000 0.589 285 K N 1.908 122.566 120.400 0.431 0.000 2.258 285 K HA 0.178 4.498 4.320 -0.001 0.000 0.264 285 K C -0.699 176.193 176.600 0.487 0.000 1.007 285 K CA -0.422 56.076 56.287 0.352 0.000 0.941 285 K CB 0.578 33.220 32.500 0.237 0.000 0.966 285 K HN 0.361 nan 8.250 nan 0.000 0.480 286 V N 3.446 123.575 119.914 0.359 0.000 2.370 286 V HA 0.015 4.135 4.120 -0.001 0.000 0.257 286 V C 1.259 177.510 176.094 0.261 0.000 1.064 286 V CA -0.150 62.373 62.300 0.371 0.000 0.975 286 V CB 0.545 32.416 31.823 0.080 0.000 1.067 286 V HN 0.506 nan 8.190 nan 0.000 0.485 287 V N 3.657 123.742 119.914 0.285 0.000 3.263 287 V HA 0.344 4.463 4.120 -0.001 0.000 0.248 287 V C 1.159 177.330 176.094 0.127 0.000 1.145 287 V CA 1.055 63.460 62.300 0.174 0.000 1.107 287 V CB 0.696 32.611 31.823 0.154 0.000 0.797 287 V HN 0.850 nan 8.190 nan 0.000 0.467 288 A N 0.461 123.344 122.820 0.104 0.000 2.943 288 A HA 0.629 4.948 4.320 -0.001 0.000 0.327 288 A C -2.194 175.370 177.584 -0.034 0.000 1.141 288 A CA -0.912 51.112 52.037 -0.021 0.000 0.773 288 A CB 0.606 19.468 19.000 -0.230 0.000 1.143 288 A HN 0.218 nan 8.150 nan 0.000 0.463 289 P HA -0.121 nan 4.420 nan 0.000 0.234 289 P C 0.787 178.089 177.300 0.004 0.000 1.167 289 P CA 1.108 64.211 63.100 0.004 0.000 0.763 289 P CB -0.156 31.528 31.700 -0.026 0.000 0.835 290 H N -2.273 116.774 119.070 -0.038 0.000 2.549 290 H HA 0.324 4.880 4.556 -0.001 0.000 0.279 290 H C 0.161 175.424 175.328 -0.110 0.000 1.018 290 H CA -0.202 55.815 56.048 -0.053 0.000 1.175 290 H CB 0.176 29.910 29.762 -0.046 0.000 1.485 290 H HN -0.064 nan 8.280 nan 0.000 0.543 291 R N 0.273 120.544 120.500 -0.382 0.000 2.750 291 R HA 0.194 4.534 4.340 -0.001 0.000 0.281 291 R C 0.259 176.462 176.300 -0.160 0.000 0.972 291 R CA -0.872 54.974 56.100 -0.423 0.000 0.912 291 R CB 0.746 30.741 30.300 -0.508 0.000 1.187 291 R HN 0.148 nan 8.270 nan 0.000 0.464 292 Y N 0.872 121.129 120.300 -0.071 0.000 2.181 292 Y HA -0.082 4.468 4.550 -0.001 0.000 0.288 292 Y C 1.179 177.011 175.900 -0.113 0.000 1.146 292 Y CA 0.726 58.825 58.100 -0.002 0.000 1.164 292 Y CB 0.129 38.561 38.460 -0.047 0.000 0.982 292 Y HN 0.098 nan 8.280 nan 0.000 0.515 293 R N 2.293 122.654 120.500 -0.231 0.000 4.164 293 R HA -0.029 4.311 4.340 -0.001 0.000 0.195 293 R C 0.446 176.196 176.300 -0.917 0.000 1.712 293 R CA -0.176 55.426 56.100 -0.831 0.000 1.457 293 R CB -0.620 29.248 30.300 -0.720 0.000 1.387 293 R HN 0.595 nan 8.270 nan 0.000 0.785 294 W N 0.851 121.895 121.300 -0.427 0.000 2.825 294 W HA -0.148 4.511 4.660 -0.001 0.000 0.243 294 W C 0.185 176.612 176.519 -0.153 0.000 1.293 294 W CA 0.153 57.367 57.345 -0.219 0.000 1.403 294 W CB -0.517 28.932 29.460 -0.019 0.000 1.134 294 W HN 0.405 nan 8.180 nan 0.000 0.666 295 Y N 0.960 120.984 120.300 -0.461 0.000 2.482 295 Y HA 0.405 4.954 4.550 -0.001 0.000 0.270 295 Y C 0.963 176.734 175.900 -0.215 0.000 1.152 295 Y CA -0.366 57.502 58.100 -0.387 0.000 1.292 295 Y CB -1.142 36.742 38.460 -0.959 0.000 1.070 295 Y HN -0.156 nan 8.280 nan 0.000 0.528 296 S N 2.477 117.952 115.700 -0.376 0.000 2.410 296 S HA 0.324 4.794 4.470 -0.001 0.000 0.304 296 S C -1.820 172.741 174.600 -0.065 0.000 1.095 296 S CA -1.597 56.501 58.200 -0.169 0.000 1.089 296 S CB 0.951 63.986 63.200 -0.276 0.000 0.968 296 S HN 0.016 nan 8.310 nan 0.000 0.480 297 P HA -0.030 nan 4.420 nan 0.000 0.220 297 P C 0.558 177.895 177.300 0.061 0.000 1.148 297 P CA 1.051 64.184 63.100 0.055 0.000 0.803 297 P CB -0.073 31.671 31.700 0.074 0.000 0.782 298 N N -0.565 118.161 118.700 0.043 0.000 2.519 298 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 298 N C 1.078 176.646 175.510 0.096 0.000 1.062 298 N CA 0.620 53.715 53.050 0.076 0.000 0.910 298 N CB -0.137 38.378 38.487 0.046 0.000 0.958 298 N HN 0.318 nan 8.380 nan 0.000 0.445 299 E N -0.386 119.807 120.200 -0.011 0.000 2.562 299 E HA 0.075 4.425 4.350 -0.001 0.000 0.214 299 E C 0.700 177.228 176.600 -0.119 0.000 0.979 299 E CA -0.074 56.243 56.400 -0.138 0.000 1.002 299 E CB 0.469 30.028 29.700 -0.234 0.000 1.048 299 E HN 0.317 nan 8.360 nan 0.000 0.488 300 K N 1.103 121.533 120.400 0.049 0.000 2.160 300 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 300 K C 2.004 178.755 176.600 0.251 0.000 1.047 300 K CA 1.549 57.933 56.287 0.160 0.000 0.930 300 K CB -0.293 32.307 32.500 0.166 0.000 0.720 300 K HN 0.370 nan 8.250 nan 0.000 0.450 301 H N 0.184 119.318 119.070 0.106 0.000 2.544 301 H HA 0.167 4.723 4.556 -0.001 0.000 0.269 301 H C 0.953 176.337 175.328 0.093 0.000 0.970 301 H CA -0.155 55.940 56.048 0.078 0.000 1.219 301 H CB -0.336 29.448 29.762 0.036 0.000 1.421 301 H HN 0.019 nan 8.280 nan 0.000 0.555 302 L N 1.171 122.159 121.223 -0.392 0.000 2.470 302 L HA 0.260 4.599 4.340 -0.001 0.000 0.243 302 L C 1.282 178.156 176.870 0.006 0.000 1.227 302 L CA -0.062 54.610 54.840 -0.280 0.000 0.824 302 L CB 0.309 42.160 42.059 -0.347 0.000 1.175 302 L HN 0.237 nan 8.230 nan 0.000 0.503 303 G N 0.029 108.815 108.800 -0.023 0.000 2.569 303 G HA2 0.368 4.328 3.960 -0.001 0.000 0.249 303 G HA3 0.368 4.328 3.960 -0.001 0.000 0.249 303 G C -0.274 174.700 174.900 0.124 0.000 1.216 303 G CA -0.700 44.416 45.100 0.028 0.000 0.845 303 G HN 0.427 nan 8.290 nan 0.000 0.568 304 I N 1.137 121.774 120.570 0.112 0.000 2.517 304 I HA 0.047 4.216 4.170 -0.001 0.000 0.285 304 I C 0.493 176.636 176.117 0.043 0.000 1.106 304 I CA 0.361 61.749 61.300 0.147 0.000 1.402 304 I CB 0.403 38.484 38.000 0.136 0.000 1.399 304 I HN 0.432 nan 8.210 nan 0.000 0.535 305 E N 5.606 125.747 120.200 -0.098 0.000 2.249 305 E HA 0.293 4.643 4.350 -0.001 0.000 0.280 305 E C -0.671 175.772 176.600 -0.261 0.000 1.016 305 E CA -0.865 55.355 56.400 -0.300 0.000 0.830 305 E CB 2.015 31.193 29.700 -0.869 0.000 1.081 305 E HN 0.300 nan 8.360 nan 0.000 0.395 306 V N 2.678 122.359 119.914 -0.387 0.000 2.540 306 V HA 0.133 4.253 4.120 -0.001 0.000 0.297 306 V C 1.367 177.174 176.094 -0.478 0.000 1.024 306 V CA 1.751 63.465 62.300 -0.977 0.000 1.105 306 V CB 0.243 31.618 31.823 -0.746 0.000 0.938 306 V HN 1.112 nan 8.190 nan 0.000 0.482 307 G N 3.773 112.200 108.800 -0.621 0.000 2.194 307 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.236 307 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.236 307 G C 0.377 175.447 174.900 0.283 0.000 0.987 307 G CA 0.179 45.252 45.100 -0.044 0.000 0.635 307 G HN 1.229 nan 8.290 nan 0.000 0.520 308 S N 0.044 115.911 115.700 0.278 0.000 2.593 308 S HA 0.500 4.969 4.470 -0.001 0.000 0.269 308 S C 1.413 176.118 174.600 0.175 0.000 1.334 308 S CA 0.660 59.017 58.200 0.262 0.000 1.015 308 S CB 1.933 65.193 63.200 0.099 0.000 0.912 308 S HN 0.585 nan 8.310 nan 0.000 0.541 309 K N 0.949 121.233 120.400 -0.193 0.000 2.059 309 K HA -0.180 4.139 4.320 -0.001 0.000 0.212 309 K C 1.892 178.383 176.600 -0.183 0.000 1.050 309 K CA 2.171 58.078 56.287 -0.634 0.000 0.927 309 K CB -1.037 30.691 32.500 -1.287 0.000 0.714 309 K HN 0.785 nan 8.250 nan 0.000 0.447 310 T N -0.013 114.492 114.554 -0.082 0.000 2.708 310 T HA -0.195 4.154 4.350 -0.001 0.000 0.266 310 T C 1.197 175.920 174.700 0.039 0.000 1.037 310 T CA 1.565 63.660 62.100 -0.009 0.000 1.146 310 T CB -0.497 68.404 68.868 0.056 0.000 0.865 310 T HN 0.543 nan 8.240 nan 0.000 0.435 311 W N 1.629 122.891 121.300 -0.065 0.000 2.335 311 W HA -0.104 4.556 4.660 -0.001 0.000 0.311 311 W C 1.883 178.345 176.519 -0.095 0.000 1.213 311 W CA 1.023 58.317 57.345 -0.085 0.000 1.274 311 W CB -0.448 28.947 29.460 -0.108 0.000 1.148 311 W HN 0.175 nan 8.180 nan 0.000 0.498 312 I N 0.392 121.091 120.570 0.215 0.000 2.179 312 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 312 I C 2.156 178.242 176.117 -0.050 0.000 1.088 312 I CA 1.892 63.255 61.300 0.106 0.000 1.357 312 I CB -0.719 37.453 38.000 0.286 0.000 1.051 312 I HN 0.037 nan 8.210 nan 0.000 0.409 313 E N 0.267 120.444 120.200 -0.038 0.000 2.204 313 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 313 E C 1.479 177.990 176.600 -0.148 0.000 0.990 313 E CA 1.317 57.675 56.400 -0.069 0.000 0.821 313 E CB -0.061 29.606 29.700 -0.055 0.000 0.750 313 E HN 0.436 nan 8.360 nan 0.000 0.477 314 D N -0.243 120.021 120.400 -0.227 0.000 2.183 314 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 314 D C 1.496 177.551 176.300 -0.408 0.000 0.962 314 D CA 0.341 54.168 54.000 -0.289 0.000 0.849 314 D CB -0.052 40.577 40.800 -0.286 0.000 0.978 314 D HN 0.096 nan 8.370 nan 0.000 0.488 315 F N 0.955 120.411 119.950 -0.824 0.000 2.091 315 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 315 F C 1.990 177.474 175.800 -0.526 0.000 1.103 315 F CA 1.378 58.797 58.000 -0.969 0.000 1.228 315 F CB -0.139 37.931 39.000 -1.550 0.000 0.984 315 F HN -0.048 nan 8.300 nan 0.000 0.477 316 I N 0.319 120.697 120.570 -0.320 0.000 2.399 316 I HA -0.337 3.833 4.170 -0.001 0.000 0.254 316 I C 2.288 178.242 176.117 -0.272 0.000 1.146 316 I CA 1.849 63.001 61.300 -0.248 0.000 1.412 316 I CB -0.712 37.238 38.000 -0.083 0.000 1.076 316 I HN 0.399 nan 8.210 nan 0.000 0.432 317 T N -1.571 112.816 114.554 -0.279 0.000 3.067 317 T HA -0.042 4.308 4.350 -0.001 0.000 0.257 317 T C 1.581 176.135 174.700 -0.243 0.000 1.105 317 T CA 0.206 62.176 62.100 -0.217 0.000 1.104 317 T CB -0.034 68.729 68.868 -0.175 0.000 0.925 317 T HN 0.526 nan 8.240 nan 0.000 0.498 318 R N 0.547 120.830 120.500 -0.361 0.000 2.549 318 R HA 0.269 4.608 4.340 -0.001 0.000 0.361 318 R C 1.304 177.346 176.300 -0.430 0.000 0.969 318 R CA 0.376 56.280 56.100 -0.326 0.000 1.158 318 R CB -0.027 30.104 30.300 -0.281 0.000 1.456 318 R HN 0.457 nan 8.270 nan 0.000 0.540 319 E N 2.094 121.903 120.200 -0.651 0.000 2.208 319 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 319 E C 1.023 177.498 176.600 -0.210 0.000 0.988 319 E CA 1.736 57.674 56.400 -0.770 0.000 0.828 319 E CB -0.598 28.377 29.700 -1.208 0.000 0.763 319 E HN 0.686 nan 8.360 nan 0.000 0.478 320 N N 0.442 119.053 118.700 -0.148 0.000 2.575 320 N HA -0.097 4.642 4.740 -0.001 0.000 0.192 320 N C 0.859 176.367 175.510 -0.004 0.000 1.200 320 N CA 1.045 54.077 53.050 -0.030 0.000 0.897 320 N CB -0.012 38.451 38.487 -0.039 0.000 0.990 320 N HN 0.286 nan 8.380 nan 0.000 0.449 321 T N -3.523 111.017 114.554 -0.023 0.000 3.092 321 T HA 0.213 4.563 4.350 -0.001 0.000 0.258 321 T C 0.283 175.028 174.700 0.076 0.000 1.031 321 T CA -0.528 61.580 62.100 0.014 0.000 0.925 321 T CB -0.253 68.605 68.868 -0.017 0.000 1.036 321 T HN -0.053 nan 8.240 nan 0.000 0.544 322 V N 4.066 124.062 119.914 0.137 0.000 2.521 322 V HA 0.278 4.397 4.120 -0.001 0.000 0.286 322 V C -1.985 174.233 176.094 0.206 0.000 1.034 322 V CA -1.717 60.732 62.300 0.249 0.000 1.045 322 V CB 0.497 32.592 31.823 0.454 0.000 0.974 322 V HN 0.341 nan 8.190 nan 0.000 0.480 323 P HA 0.099 nan 4.420 nan 0.000 0.268 323 P C -0.091 177.298 177.300 0.149 0.000 1.208 323 P CA -0.040 63.143 63.100 0.138 0.000 0.777 323 P CB 0.315 32.089 31.700 0.123 0.000 0.875 324 S N 2.325 118.093 115.700 0.113 0.000 2.603 324 S HA 0.468 4.938 4.470 -0.001 0.000 0.268 324 S C -2.289 172.376 174.600 0.109 0.000 1.317 324 S CA -0.994 57.269 58.200 0.105 0.000 1.012 324 S CB -0.422 62.823 63.200 0.075 0.000 0.926 324 S HN 0.253 nan 8.310 nan 0.000 0.539 325 P HA 0.299 nan 4.420 nan 0.000 0.276 325 P C 0.208 177.562 177.300 0.089 0.000 1.244 325 P CA -0.532 62.639 63.100 0.118 0.000 0.801 325 P CB 0.283 32.052 31.700 0.114 0.000 1.006 326 T N -2.421 112.191 114.554 0.096 0.000 2.754 326 T HA 0.131 4.481 4.350 -0.001 0.000 0.286 326 T C 0.784 175.520 174.700 0.059 0.000 0.997 326 T CA -0.267 61.877 62.100 0.073 0.000 0.982 326 T CB 0.129 69.041 68.868 0.074 0.000 1.027 326 T HN 0.227 nan 8.240 nan 0.000 0.529 327 D N 0.106 120.533 120.400 0.045 0.000 2.224 327 D HA -0.051 4.588 4.640 -0.001 0.000 0.205 327 D C 1.493 177.810 176.300 0.030 0.000 0.965 327 D CA 0.800 54.817 54.000 0.028 0.000 0.852 327 D CB -0.175 40.642 40.800 0.029 0.000 0.947 327 D HN 0.560 nan 8.370 nan 0.000 0.494 328 D N 0.662 121.095 120.400 0.055 0.000 2.219 328 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 328 D C 1.786 178.157 176.300 0.119 0.000 0.970 328 D CA 0.685 54.730 54.000 0.076 0.000 0.851 328 D CB 0.085 40.932 40.800 0.077 0.000 0.943 328 D HN 0.397 nan 8.370 nan 0.000 0.488 329 E N -0.401 119.882 120.200 0.140 0.000 2.127 329 E HA 0.077 4.426 4.350 -0.001 0.000 0.191 329 E C 0.394 177.011 176.600 0.028 0.000 0.964 329 E CA 0.193 56.746 56.400 0.256 0.000 0.832 329 E CB 1.113 31.009 29.700 0.326 0.000 0.790 329 E HN -0.075 nan 8.360 nan 0.000 0.465 330 V N -0.023 119.861 119.914 -0.049 0.000 2.841 330 V HA 0.407 4.527 4.120 -0.001 0.000 0.310 330 V C -1.784 174.204 176.094 -0.176 0.000 1.090 330 V CA -0.934 61.264 62.300 -0.171 0.000 0.930 330 V CB 1.924 33.678 31.823 -0.115 0.000 1.014 330 V HN 0.249 nan 8.190 nan 0.000 0.425 331 C N 7.686 126.804 119.300 -0.302 0.000 2.346 331 C HA 0.681 5.141 4.460 -0.001 0.000 0.326 331 C C -0.475 174.497 174.990 -0.030 0.000 1.224 331 C CA -0.644 58.257 59.018 -0.195 0.000 1.408 331 C CB -0.440 27.086 27.740 -0.357 0.000 2.089 331 C HN 0.798 nan 8.230 nan 0.000 0.456 332 I N 7.316 127.907 120.570 0.035 0.000 2.312 332 I HA 0.474 4.643 4.170 -0.001 0.000 0.290 332 I C 0.262 176.449 176.117 0.116 0.000 1.008 332 I CA -0.148 61.198 61.300 0.076 0.000 1.226 332 I CB 1.318 39.345 38.000 0.045 0.000 1.371 332 I HN 0.617 nan 8.210 nan 0.000 0.468 333 V N 2.584 122.593 119.914 0.157 0.000 2.919 333 V HA 0.521 4.640 4.120 -0.001 0.000 0.316 333 V C 0.735 176.895 176.094 0.109 0.000 1.077 333 V CA -0.637 61.754 62.300 0.151 0.000 0.977 333 V CB 2.011 33.962 31.823 0.214 0.000 1.039 333 V HN 0.592 nan 8.190 nan 0.000 0.441 334 E N 1.737 121.994 120.200 0.095 0.000 2.107 334 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 334 E C 0.182 176.826 176.600 0.073 0.000 0.982 334 E CA 1.718 58.164 56.400 0.077 0.000 0.809 334 E CB 0.006 29.750 29.700 0.073 0.000 0.756 334 E HN 1.071 nan 8.360 nan 0.000 0.459 335 D N -3.295 117.155 120.400 0.082 0.000 2.768 335 D HA 0.158 4.798 4.640 -0.001 0.000 0.327 335 D C 1.136 177.449 176.300 0.022 0.000 1.302 335 D CA -0.108 53.921 54.000 0.049 0.000 0.897 335 D CB -0.108 40.741 40.800 0.080 0.000 1.420 335 D HN -0.105 nan 8.370 nan 0.000 0.494 336 G N -0.760 107.980 108.800 -0.099 0.000 2.442 336 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 336 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 336 G C 0.906 175.724 174.900 -0.137 0.000 1.141 336 G CA 1.031 46.029 45.100 -0.170 0.000 0.763 336 G HN 0.446 nan 8.290 nan 0.000 0.554 337 Y N 0.319 120.634 120.300 0.025 0.000 2.200 337 Y HA -0.005 4.540 4.550 -0.009 0.000 0.290 337 Y C 2.670 178.565 175.900 -0.008 0.000 1.137 337 Y CA 1.256 59.354 58.100 -0.002 0.000 1.163 337 Y CB -0.408 38.048 38.460 -0.008 0.000 0.988 337 Y HN 0.300 nan 8.280 nan 0.000 0.518 338 E N -0.265 120.034 120.200 0.166 0.000 2.150 338 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 338 E C 1.983 178.626 176.600 0.072 0.000 0.985 338 E CA 0.895 57.359 56.400 0.107 0.000 0.814 338 E CB -0.317 29.451 29.700 0.114 0.000 0.752 338 E HN 0.439 nan 8.360 nan 0.000 0.466 339 F N 1.622 121.520 119.950 -0.086 0.000 2.075 339 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 339 F C 2.375 177.994 175.800 -0.303 0.000 1.113 339 F CA 1.713 59.575 58.000 -0.229 0.000 1.218 339 F CB -0.335 38.451 39.000 -0.356 0.000 0.984 339 F HN -0.159 nan 8.300 nan 0.000 0.472 340 R N 0.373 120.558 120.500 -0.525 0.000 2.083 340 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 340 R C 2.536 178.611 176.300 -0.375 0.000 1.137 340 R CA 1.849 57.595 56.100 -0.590 0.000 0.951 340 R CB -0.267 29.885 30.300 -0.247 0.000 0.851 340 R HN 0.315 nan 8.270 nan 0.000 0.434 341 R N -0.015 120.371 120.500 -0.190 0.000 2.083 341 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 341 R C 2.211 178.438 176.300 -0.123 0.000 1.137 341 R CA 1.509 57.541 56.100 -0.113 0.000 0.951 341 R CB -0.209 30.069 30.300 -0.037 0.000 0.851 341 R HN 0.256 nan 8.270 nan 0.000 0.434 342 E N 0.199 120.333 120.200 -0.110 0.000 2.072 342 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 342 E C 1.746 178.324 176.600 -0.037 0.000 0.985 342 E CA 0.859 57.261 56.400 0.004 0.000 0.801 342 E CB -0.364 29.447 29.700 0.184 0.000 0.750 342 E HN 0.294 nan 8.360 nan 0.000 0.452 343 F N 2.230 121.815 119.950 -0.609 0.000 2.065 343 F HA -0.262 4.265 4.527 0.000 0.000 0.298 343 F C 2.299 177.859 175.800 -0.401 0.000 1.112 343 F CA 1.492 59.019 58.000 -0.789 0.000 1.212 343 F CB 0.285 38.328 39.000 -1.595 0.000 0.975 343 F HN -0.036 nan 8.300 nan 0.000 0.476 344 E N 0.452 120.458 120.200 -0.323 0.000 2.106 344 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 344 E C 2.047 178.543 176.600 -0.175 0.000 0.984 344 E CA 1.061 57.300 56.400 -0.268 0.000 0.806 344 E CB -0.366 29.225 29.700 -0.181 0.000 0.750 344 E HN 0.483 nan 8.360 nan 0.000 0.458 345 K N 0.368 120.699 120.400 -0.114 0.000 2.211 345 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 345 K C 1.907 178.479 176.600 -0.046 0.000 1.047 345 K CA 0.623 56.875 56.287 -0.059 0.000 0.935 345 K CB -0.021 32.466 32.500 -0.021 0.000 0.728 345 K HN 0.076 nan 8.250 nan 0.000 0.452 346 L N -0.893 120.293 121.223 -0.061 0.000 2.592 346 L HA 0.117 4.457 4.340 -0.001 0.000 0.227 346 L C 0.988 177.813 176.870 -0.075 0.000 1.127 346 L CA 0.269 55.097 54.840 -0.020 0.000 0.884 346 L CB 0.507 42.612 42.059 0.077 0.000 1.065 346 L HN 0.433 nan 8.230 nan 0.000 0.457 347 G N -1.064 107.645 108.800 -0.150 0.000 2.184 347 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.206 347 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.206 347 G C 0.667 175.410 174.900 -0.262 0.000 0.995 347 G CA -0.247 44.766 45.100 -0.145 0.000 0.651 347 G HN 0.710 nan 8.290 nan 0.000 0.511 348 G N -0.356 108.115 108.800 -0.548 0.000 2.645 348 G HA2 0.220 4.179 3.960 -0.001 0.000 0.239 348 G HA3 0.220 4.179 3.960 -0.001 0.000 0.239 348 G C 1.342 175.732 174.900 -0.850 0.000 1.331 348 G CA 1.689 46.260 45.100 -0.882 0.000 0.890 348 G HN 1.867 nan 8.290 nan 0.000 0.572 349 A N -1.458 121.130 122.820 -0.387 0.000 1.933 349 A HA 0.055 4.375 4.320 -0.001 0.000 0.218 349 A C 1.979 179.743 177.584 0.300 0.000 1.175 349 A CA 2.476 54.629 52.037 0.193 0.000 0.628 349 A CB -0.466 18.787 19.000 0.422 0.000 0.814 349 A HN 0.700 nan 8.150 nan 0.000 0.444 350 D N -0.207 120.285 120.400 0.153 0.000 2.309 350 D HA -0.081 4.559 4.640 -0.001 0.000 0.212 350 D C 0.402 176.790 176.300 0.146 0.000 0.968 350 D CA 1.145 55.241 54.000 0.161 0.000 0.882 350 D CB -0.306 40.550 40.800 0.092 0.000 0.918 350 D HN 0.668 nan 8.370 nan 0.000 0.503 351 N N -0.961 117.811 118.700 0.120 0.000 2.299 351 N HA 0.029 4.769 4.740 -0.001 0.000 0.246 351 N C -0.616 175.036 175.510 0.236 0.000 1.254 351 N CA -0.535 52.589 53.050 0.124 0.000 0.879 351 N CB 0.468 38.981 38.487 0.042 0.000 1.214 351 N HN 0.047 nan 8.380 nan 0.000 0.510 352 W N 1.717 123.088 121.300 0.118 0.000 2.565 352 W HA 0.382 5.043 4.660 0.002 0.000 0.325 352 W C 0.693 177.402 176.519 0.318 0.000 1.408 352 W CA -0.519 56.981 57.345 0.259 0.000 1.350 352 W CB 0.129 29.873 29.460 0.472 0.000 1.426 352 W HN 0.157 nan 8.180 nan 0.000 0.538 353 G N 5.069 114.188 108.800 0.530 0.000 3.215 353 G HA2 0.084 4.043 3.960 -0.001 0.000 0.236 353 G HA3 0.084 4.043 3.960 -0.001 0.000 0.236 353 G C -0.084 175.069 174.900 0.422 0.000 1.029 353 G CA -0.392 44.904 45.100 0.327 0.000 0.909 353 G HN 0.366 nan 8.290 nan 0.000 0.543 354 K N -0.239 120.448 120.400 0.480 0.000 2.352 354 K HA 0.778 5.098 4.320 -0.001 0.000 0.240 354 K C -1.155 175.505 176.600 0.101 0.000 1.017 354 K CA -0.761 55.673 56.287 0.245 0.000 0.851 354 K CB 2.409 34.951 32.500 0.070 0.000 1.261 354 K HN -0.175 nan 8.250 nan 0.000 0.451 355 V N 1.745 121.451 119.914 -0.347 0.000 2.546 355 V HA 0.322 4.442 4.120 -0.001 0.000 0.284 355 V C -0.880 175.057 176.094 -0.262 0.000 1.050 355 V CA -0.374 61.735 62.300 -0.318 0.000 0.981 355 V CB 0.135 31.560 31.823 -0.662 0.000 0.990 355 V HN 0.546 nan 8.190 nan 0.000 0.474 356 F N 4.233 124.251 119.950 0.112 0.000 2.458 356 F HA 0.569 5.096 4.527 0.000 0.000 0.336 356 F C 0.213 176.003 175.800 -0.018 0.000 1.114 356 F CA -0.531 57.520 58.000 0.085 0.000 0.987 356 F CB 1.767 40.858 39.000 0.151 0.000 1.130 356 F HN 0.270 nan 8.300 nan 0.000 0.458 357 M N 4.898 124.571 119.600 0.122 0.000 2.149 357 M HA 0.455 4.934 4.480 -0.001 0.000 0.342 357 M C -1.635 174.716 176.300 0.086 0.000 1.068 357 M CA -0.679 54.656 55.300 0.059 0.000 0.991 357 M CB 1.391 33.996 32.600 0.010 0.000 1.596 357 M HN 0.306 nan 8.290 nan 0.000 0.439 358 V N 7.196 127.132 119.914 0.037 0.000 2.311 358 V HA 0.265 4.384 4.120 -0.001 0.000 0.275 358 V C 1.134 177.249 176.094 0.035 0.000 1.022 358 V CA -0.488 61.824 62.300 0.020 0.000 0.830 358 V CB 1.000 32.764 31.823 -0.099 0.000 1.012 358 V HN 0.868 nan 8.190 nan 0.000 0.452 359 K N 2.161 122.590 120.400 0.050 0.000 2.032 359 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 359 K C 0.437 177.070 176.600 0.055 0.000 1.048 359 K CA 1.661 57.979 56.287 0.052 0.000 0.927 359 K CB 0.168 32.699 32.500 0.052 0.000 0.712 359 K HN 0.756 nan 8.250 nan 0.000 0.441 360 D N -1.180 119.247 120.400 0.044 0.000 2.619 360 D HA 0.126 4.766 4.640 -0.001 0.000 0.241 360 D C 0.554 176.852 176.300 -0.003 0.000 1.087 360 D CA -0.462 53.562 54.000 0.040 0.000 0.851 360 D CB 1.338 42.163 40.800 0.041 0.000 1.474 360 D HN -0.008 nan 8.370 nan 0.000 0.478 361 M N 0.572 120.158 119.600 -0.023 0.000 2.618 361 M HA 0.250 4.729 4.480 -0.001 0.000 0.240 361 M C 0.178 176.388 176.300 -0.150 0.000 1.123 361 M CA 0.004 55.236 55.300 -0.113 0.000 1.060 361 M CB 0.069 32.553 32.600 -0.194 0.000 1.535 361 M HN 0.117 nan 8.290 nan 0.000 0.507 362 D N 1.962 122.302 120.400 -0.101 0.000 2.434 362 D HA 0.303 4.943 4.640 -0.001 0.000 0.252 362 D C 1.264 177.362 176.300 -0.336 0.000 1.185 362 D CA 1.990 55.921 54.000 -0.114 0.000 0.886 362 D CB 0.634 41.447 40.800 0.021 0.000 1.148 362 D HN 0.603 nan 8.370 nan 0.000 0.483 363 G N 3.152 111.640 108.800 -0.520 0.000 2.194 363 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 363 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 363 G C 1.100 175.670 174.900 -0.550 0.000 0.987 363 G CA 0.250 44.697 45.100 -1.088 0.000 0.635 363 G HN 0.529 nan 8.290 nan 0.000 0.520 364 L N 0.120 121.137 121.223 -0.343 0.000 2.418 364 L HA 0.157 4.497 4.340 -0.001 0.000 0.218 364 L C 1.504 178.254 176.870 -0.200 0.000 1.125 364 L CA 0.944 55.639 54.840 -0.243 0.000 0.835 364 L CB -0.154 41.749 42.059 -0.261 0.000 0.953 364 L HN 0.415 nan 8.230 nan 0.000 0.454 365 N N 0.986 119.562 118.700 -0.206 0.000 2.738 365 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 365 N C -0.338 175.057 175.510 -0.193 0.000 1.047 365 N CA 0.732 53.682 53.050 -0.166 0.000 0.707 365 N CB -0.942 37.470 38.487 -0.125 0.000 0.937 365 N HN 0.353 nan 8.380 nan 0.000 0.545 366 M N 0.746 120.211 119.600 -0.224 0.000 2.085 366 M HA 0.272 4.752 4.480 -0.001 0.000 0.309 366 M C -0.593 175.563 176.300 -0.240 0.000 0.947 366 M CA -0.524 54.618 55.300 -0.263 0.000 0.918 366 M CB 0.999 33.414 32.600 -0.308 0.000 1.504 366 M HN 0.098 nan 8.290 nan 0.000 0.420 367 T N 6.660 121.086 114.554 -0.213 0.000 2.750 367 T HA 0.297 4.647 4.350 -0.001 0.000 0.286 367 T C -0.126 174.434 174.700 -0.233 0.000 0.911 367 T CA 0.060 62.042 62.100 -0.197 0.000 1.130 367 T CB -0.182 68.588 68.868 -0.162 0.000 0.873 367 T HN 0.551 nan 8.240 nan 0.000 0.536 368 M N 4.070 123.513 119.600 -0.261 0.000 2.602 368 M HA 0.460 4.939 4.480 -0.001 0.000 0.312 368 M C -2.377 173.731 176.300 -0.319 0.000 1.181 368 M CA -3.178 51.936 55.300 -0.311 0.000 0.910 368 M CB 1.305 33.733 32.600 -0.286 0.000 1.723 368 M HN 0.180 nan 8.290 nan 0.000 0.459 369 P HA 0.137 nan 4.420 nan 0.000 0.269 369 P C -0.999 176.187 177.300 -0.190 0.000 1.215 369 P CA -0.270 62.541 63.100 -0.482 0.000 0.780 369 P CB 0.085 31.111 31.700 -1.122 0.000 0.898 370 K N 2.568 122.922 120.400 -0.078 0.000 2.382 370 K HA 0.279 4.599 4.320 -0.001 0.000 0.275 370 K C -2.314 174.345 176.600 0.098 0.000 1.009 370 K CA -1.487 54.811 56.287 0.019 0.000 0.970 370 K CB -1.003 31.516 32.500 0.032 0.000 0.934 370 K HN 0.266 nan 8.250 nan 0.000 0.479 371 P HA -0.021 nan 4.420 nan 0.000 0.268 371 P C 0.800 178.179 177.300 0.132 0.000 1.208 371 P CA 0.689 63.866 63.100 0.129 0.000 0.777 371 P CB 0.673 32.432 31.700 0.099 0.000 0.875 372 G N 0.830 109.713 108.800 0.139 0.000 2.345 372 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 372 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 372 G C 0.151 175.136 174.900 0.142 0.000 1.058 372 G CA -0.280 44.889 45.100 0.116 0.000 0.632 372 G HN 0.565 nan 8.290 nan 0.000 0.508 373 F N 3.963 123.942 119.950 0.049 0.000 2.623 373 F HA 0.416 4.943 4.527 -0.000 0.000 0.383 373 F C 0.767 176.615 175.800 0.080 0.000 1.077 373 F CA 1.094 59.126 58.000 0.054 0.000 1.268 373 F CB 0.510 39.537 39.000 0.045 0.000 1.053 373 F HN 0.595 nan 8.300 nan 0.000 0.571 374 D N 3.627 123.835 120.400 -0.319 0.000 2.921 374 D HA 0.111 4.751 4.640 -0.001 0.000 0.329 374 D C 0.294 176.451 176.300 -0.238 0.000 1.293 374 D CA -0.648 53.281 54.000 -0.117 0.000 0.964 374 D CB 0.070 40.868 40.800 -0.002 0.000 1.435 374 D HN 0.375 nan 8.370 nan 0.000 0.548 375 L N 0.254 121.417 121.223 -0.100 0.000 2.079 375 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 375 L C 1.941 178.752 176.870 -0.099 0.000 1.081 375 L CA 1.925 56.712 54.840 -0.089 0.000 0.752 375 L CB -0.793 41.212 42.059 -0.090 0.000 0.896 375 L HN 0.387 nan 8.230 nan 0.000 0.433 376 E N -0.280 119.859 120.200 -0.101 0.000 2.058 376 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 376 E C 1.807 178.313 176.600 -0.157 0.000 0.997 376 E CA 1.649 57.994 56.400 -0.092 0.000 0.801 376 E CB -0.553 29.104 29.700 -0.071 0.000 0.746 376 E HN 0.632 nan 8.360 nan 0.000 0.450 377 D N 0.823 121.036 120.400 -0.311 0.000 2.178 377 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 377 D C 2.199 178.346 176.300 -0.254 0.000 0.974 377 D CA 0.679 54.449 54.000 -0.385 0.000 0.841 377 D CB -0.051 40.236 40.800 -0.854 0.000 0.953 377 D HN 0.034 nan 8.370 nan 0.000 0.478 378 V N 1.489 121.269 119.914 -0.223 0.000 2.295 378 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 378 V C 2.690 178.738 176.094 -0.076 0.000 1.049 378 V CA 1.544 63.809 62.300 -0.059 0.000 1.024 378 V CB -0.589 31.239 31.823 0.007 0.000 0.648 378 V HN 0.122 nan 8.190 nan 0.000 0.447 379 V N 0.205 120.079 119.914 -0.067 0.000 2.427 379 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 379 V C 2.413 178.479 176.094 -0.046 0.000 1.051 379 V CA 2.611 64.882 62.300 -0.048 0.000 1.048 379 V CB -0.581 31.236 31.823 -0.010 0.000 0.666 379 V HN 0.634 nan 8.190 nan 0.000 0.456 380 K N -0.113 120.256 120.400 -0.052 0.000 2.032 380 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 380 K C 2.032 178.610 176.600 -0.037 0.000 1.048 380 K CA 2.604 58.867 56.287 -0.040 0.000 0.927 380 K CB -0.389 32.082 32.500 -0.048 0.000 0.712 380 K HN 0.622 nan 8.250 nan 0.000 0.441 381 I N 0.655 121.198 120.570 -0.046 0.000 2.233 381 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 381 I C 2.333 178.403 176.117 -0.079 0.000 1.093 381 I CA 0.823 62.098 61.300 -0.042 0.000 1.380 381 I CB -0.106 37.881 38.000 -0.021 0.000 1.067 381 I HN 0.197 nan 8.210 nan 0.000 0.413 382 M N 0.279 119.793 119.600 -0.143 0.000 2.388 382 M HA 0.229 4.709 4.480 -0.001 0.000 0.265 382 M C 0.984 177.195 176.300 -0.148 0.000 1.088 382 M CA 0.702 55.833 55.300 -0.282 0.000 1.134 382 M CB -1.034 31.218 32.600 -0.579 0.000 1.384 382 M HN 0.329 nan 8.290 nan 0.000 0.447 383 G N -0.168 108.598 108.800 -0.056 0.000 2.674 383 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 383 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 383 G C 0.258 175.187 174.900 0.048 0.000 1.195 383 G CA -0.257 44.855 45.100 0.019 0.000 0.776 383 G HN 0.140 nan 8.290 nan 0.000 0.654 384 S N 0.078 115.804 115.700 0.044 0.000 2.399 384 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 384 S C 1.611 176.249 174.600 0.063 0.000 1.022 384 S CA 1.771 59.999 58.200 0.047 0.000 0.983 384 S CB -0.074 63.148 63.200 0.038 0.000 0.803 384 S HN 0.653 nan 8.310 nan 0.000 0.480 385 D N -0.242 120.201 120.400 0.071 0.000 2.340 385 D HA 0.098 4.738 4.640 -0.001 0.000 0.220 385 D C -0.054 176.285 176.300 0.066 0.000 1.039 385 D CA -0.040 53.995 54.000 0.059 0.000 0.866 385 D CB -0.206 40.621 40.800 0.044 0.000 0.913 385 D HN 0.386 nan 8.370 nan 0.000 0.523 386 Y N 2.668 122.945 120.300 -0.040 0.000 2.729 386 Y HA -0.060 4.490 4.550 0.001 0.000 0.331 386 Y C 0.647 176.491 175.900 -0.094 0.000 1.208 386 Y CA 0.076 58.139 58.100 -0.062 0.000 1.521 386 Y CB 0.335 38.752 38.460 -0.073 0.000 1.233 386 Y HN -0.188 nan 8.280 nan 0.000 0.539 387 E N 5.345 125.278 120.200 -0.446 0.000 2.259 387 E HA 0.238 4.587 4.350 -0.001 0.000 0.281 387 E C -0.995 175.367 176.600 -0.397 0.000 1.037 387 E CA -0.332 55.871 56.400 -0.328 0.000 0.854 387 E CB 1.895 31.434 29.700 -0.268 0.000 1.051 387 E HN 0.427 nan 8.360 nan 0.000 0.409 388 V N 3.569 123.316 119.914 -0.278 0.000 2.487 388 V HA 0.174 4.293 4.120 -0.001 0.000 0.298 388 V C -0.883 175.075 176.094 -0.227 0.000 1.028 388 V CA -0.905 61.204 62.300 -0.318 0.000 0.860 388 V CB 1.870 33.345 31.823 -0.580 0.000 0.991 388 V HN 0.456 nan 8.190 nan 0.000 0.427 389 D N 4.556 124.841 120.400 -0.191 0.000 2.401 389 D HA 0.329 4.969 4.640 -0.001 0.000 0.254 389 D C -0.019 176.230 176.300 -0.084 0.000 1.192 389 D CA 0.623 54.542 54.000 -0.135 0.000 0.885 389 D CB 1.218 41.919 40.800 -0.165 0.000 1.147 389 D HN 0.697 nan 8.370 nan 0.000 0.478 390 T N 2.577 117.120 114.554 -0.019 0.000 2.861 390 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 390 T C 0.645 175.405 174.700 0.101 0.000 1.003 390 T CA -0.640 61.507 62.100 0.079 0.000 0.977 390 T CB 1.199 70.137 68.868 0.117 0.000 0.996 390 T HN 0.145 nan 8.240 nan 0.000 0.448 391 I N 2.848 123.473 120.570 0.091 0.000 2.379 391 I HA 0.127 4.296 4.170 -0.001 0.000 0.290 391 I C 0.437 176.640 176.117 0.144 0.000 1.063 391 I CA -0.435 60.885 61.300 0.034 0.000 1.351 391 I CB 0.527 38.490 38.000 -0.061 0.000 1.410 391 I HN 0.560 nan 8.210 nan 0.000 0.505 392 D N 7.065 127.575 120.400 0.183 0.000 2.383 392 D HA 0.055 4.694 4.640 -0.001 0.000 0.245 392 D C 0.989 177.272 176.300 -0.029 0.000 1.263 392 D CA -0.028 54.050 54.000 0.130 0.000 0.936 392 D CB 1.252 42.355 40.800 0.505 0.000 1.053 392 D HN 0.278 nan 8.370 nan 0.000 0.507 393 V N 4.855 124.648 119.914 -0.202 0.000 2.295 393 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 393 V C 1.640 177.745 176.094 0.018 0.000 1.049 393 V CA 1.395 63.605 62.300 -0.149 0.000 1.024 393 V CB -0.799 30.867 31.823 -0.262 0.000 0.648 393 V HN 0.586 nan 8.190 nan 0.000 0.447 394 Y N 0.129 120.451 120.300 0.036 0.000 2.352 394 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 394 Y C 2.338 178.400 175.900 0.270 0.000 1.136 394 Y CA 1.143 59.318 58.100 0.125 0.000 1.227 394 Y CB -0.873 37.603 38.460 0.027 0.000 0.991 394 Y HN 0.336 nan 8.280 nan 0.000 0.545 395 N N -0.029 118.905 118.700 0.389 0.000 2.422 395 N HA -0.078 4.662 4.740 -0.001 0.000 0.181 395 N C 0.004 175.478 175.510 -0.061 0.000 1.080 395 N CA 0.302 53.540 53.050 0.313 0.000 0.893 395 N CB -0.006 38.714 38.487 0.388 0.000 0.973 395 N HN 0.013 nan 8.380 nan 0.000 0.456 396 Q N -0.272 119.455 119.800 -0.122 0.000 2.416 396 Q HA -0.170 4.170 4.340 -0.001 0.000 0.319 396 Q C -0.941 174.863 176.000 -0.327 0.000 1.318 396 Q CA 0.710 56.327 55.803 -0.311 0.000 0.915 396 Q CB -2.132 26.219 28.738 -0.645 0.000 1.184 396 Q HN 0.292 nan 8.270 nan 0.000 0.444 397 S N -1.075 114.476 115.700 -0.248 0.000 2.661 397 S HA 0.667 5.137 4.470 -0.001 0.000 0.285 397 S C -0.270 174.037 174.600 -0.489 0.000 1.138 397 S CA -0.630 57.334 58.200 -0.394 0.000 0.855 397 S CB 2.347 65.271 63.200 -0.461 0.000 1.136 397 S HN 0.135 nan 8.310 nan 0.000 0.484 398 T N 2.249 116.409 114.554 -0.658 0.000 2.792 398 T HA 0.682 5.032 4.350 -0.001 0.000 0.280 398 T C -1.676 172.639 174.700 -0.642 0.000 0.990 398 T CA -0.217 61.587 62.100 -0.492 0.000 0.960 398 T CB 0.326 69.012 68.868 -0.304 0.000 0.939 398 T HN 0.434 nan 8.240 nan 0.000 0.439 399 Y N 0.545 120.850 120.300 0.008 0.000 2.524 399 Y HA 0.476 5.025 4.550 -0.001 0.000 0.347 399 Y C 0.622 176.508 175.900 -0.025 0.000 1.005 399 Y CA -1.384 56.716 58.100 -0.001 0.000 1.025 399 Y CB 1.446 39.960 38.460 0.090 0.000 1.275 399 Y HN 0.660 nan 8.280 nan 0.000 0.460 400 S N 3.012 118.770 115.700 0.097 0.000 2.564 400 S HA 0.591 5.060 4.470 -0.001 0.000 0.278 400 S C -0.370 174.271 174.600 0.068 0.000 1.333 400 S CA -0.622 57.585 58.200 0.011 0.000 1.048 400 S CB 0.898 64.069 63.200 -0.049 0.000 0.900 400 S HN 0.775 nan 8.310 nan 0.000 0.505 401 M N 1.441 121.036 119.600 -0.009 0.000 2.365 401 M HA 0.397 4.876 4.480 -0.001 0.000 0.287 401 M C -1.556 174.713 176.300 -0.052 0.000 1.154 401 M CA -0.540 54.750 55.300 -0.015 0.000 0.941 401 M CB 1.823 34.251 32.600 -0.287 0.000 1.704 401 M HN 0.669 nan 8.290 nan 0.000 0.479 402 K N 2.532 122.936 120.400 0.007 0.000 2.382 402 K HA 0.065 4.385 4.320 -0.001 0.000 0.275 402 K C 0.783 177.384 176.600 0.002 0.000 1.009 402 K CA -0.448 55.840 56.287 0.001 0.000 0.970 402 K CB 0.828 33.352 32.500 0.040 0.000 0.934 402 K HN 0.555 nan 8.250 nan 0.000 0.479 403 L N 2.931 124.150 121.223 -0.006 0.000 1.990 403 L HA -0.260 4.080 4.340 -0.001 0.000 0.213 403 L C 1.706 178.624 176.870 0.079 0.000 1.072 403 L CA 2.030 56.866 54.840 -0.007 0.000 0.755 403 L CB -0.678 41.379 42.059 -0.004 0.000 0.889 403 L HN 0.759 nan 8.230 nan 0.000 0.432 404 D N -1.987 118.452 120.400 0.065 0.000 2.178 404 D HA -0.148 4.491 4.640 -0.001 0.000 0.202 404 D C 1.954 178.299 176.300 0.076 0.000 0.974 404 D CA 1.370 55.412 54.000 0.070 0.000 0.841 404 D CB 0.159 40.990 40.800 0.052 0.000 0.953 404 D HN 0.369 nan 8.370 nan 0.000 0.478 405 T N -0.470 114.124 114.554 0.067 0.000 2.708 405 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 405 T C 1.679 176.380 174.700 0.001 0.000 1.037 405 T CA 1.046 63.172 62.100 0.044 0.000 1.146 405 T CB -0.619 68.287 68.868 0.063 0.000 0.865 405 T HN 0.242 nan 8.240 nan 0.000 0.435 406 F N 2.218 122.097 119.950 -0.118 0.000 2.126 406 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 406 F C 2.617 178.437 175.800 0.032 0.000 1.096 406 F CA 1.364 59.311 58.000 -0.088 0.000 1.255 406 F CB -0.130 38.855 39.000 -0.025 0.000 0.997 406 F HN -0.088 nan 8.300 nan 0.000 0.479 407 R N 1.050 121.703 120.500 0.255 0.000 2.083 407 R HA -0.228 4.112 4.340 -0.001 0.000 0.237 407 R C 2.437 178.796 176.300 0.098 0.000 1.137 407 R CA 1.988 58.203 56.100 0.191 0.000 0.951 407 R CB -0.591 29.797 30.300 0.147 0.000 0.851 407 R HN 0.318 nan 8.270 nan 0.000 0.434 408 K N 0.600 121.029 120.400 0.048 0.000 2.020 408 K HA -0.167 4.152 4.320 -0.001 0.000 0.212 408 K C 2.271 178.860 176.600 -0.019 0.000 1.050 408 K CA 1.847 58.145 56.287 0.020 0.000 0.929 408 K CB -0.219 32.292 32.500 0.019 0.000 0.714 408 K HN 0.242 nan 8.250 nan 0.000 0.443 409 L N -0.071 121.103 121.223 -0.082 0.000 2.083 409 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 409 L C 2.476 179.268 176.870 -0.131 0.000 1.083 409 L CA 1.040 55.808 54.840 -0.119 0.000 0.752 409 L CB -0.471 41.465 42.059 -0.205 0.000 0.899 409 L HN 0.196 nan 8.230 nan 0.000 0.433 410 F N 0.899 120.634 119.950 -0.359 0.000 2.134 410 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 410 F C 2.646 178.364 175.800 -0.135 0.000 1.097 410 F CA 1.407 59.224 58.000 -0.306 0.000 1.264 410 F CB -0.086 38.727 39.000 -0.311 0.000 1.001 410 F HN -0.094 nan 8.300 nan 0.000 0.479 411 R N -0.073 120.444 120.500 0.028 0.000 2.276 411 R HA -0.053 4.287 4.340 -0.001 0.000 0.203 411 R C 0.048 176.299 176.300 -0.082 0.000 1.017 411 R CA 0.509 56.595 56.100 -0.024 0.000 1.010 411 R CB -0.877 29.453 30.300 0.051 0.000 0.900 411 R HN 0.237 nan 8.270 nan 0.000 0.469 412 D N 1.058 121.403 120.400 -0.091 0.000 2.468 412 D HA 0.055 4.695 4.640 -0.001 0.000 0.218 412 D C 0.186 176.415 176.300 -0.118 0.000 1.155 412 D CA 0.117 54.068 54.000 -0.082 0.000 0.924 412 D CB 0.981 41.750 40.800 -0.053 0.000 1.029 412 D HN -0.124 nan 8.370 nan 0.000 0.515 413 T N 2.602 117.082 114.554 -0.124 0.000 3.067 413 T HA 0.010 4.360 4.350 -0.001 0.000 0.261 413 T C 1.649 176.291 174.700 -0.097 0.000 1.110 413 T CA 0.673 62.686 62.100 -0.145 0.000 1.113 413 T CB 0.474 69.256 68.868 -0.144 0.000 0.917 413 T HN 0.327 nan 8.240 nan 0.000 0.499 414 K N 0.786 121.145 120.400 -0.069 0.000 2.276 414 K HA 0.143 4.462 4.320 -0.001 0.000 0.198 414 K C -0.017 176.560 176.600 -0.038 0.000 1.052 414 K CA 0.353 56.611 56.287 -0.048 0.000 0.984 414 K CB 0.329 32.807 32.500 -0.036 0.000 0.836 414 K HN 0.088 nan 8.250 nan 0.000 0.490 415 N N 1.810 120.487 118.700 -0.037 0.000 2.546 415 N HA 0.165 4.905 4.740 -0.001 0.000 0.238 415 N C -1.008 174.486 175.510 -0.025 0.000 0.984 415 N CA -0.072 52.964 53.050 -0.024 0.000 0.935 415 N CB 1.217 39.695 38.487 -0.015 0.000 1.122 415 N HN -0.007 nan 8.380 nan 0.000 0.510 416 R N 2.273 122.760 120.500 -0.022 0.000 2.639 416 R HA 0.236 4.576 4.340 -0.001 0.000 0.273 416 R C -1.604 174.694 176.300 -0.003 0.000 1.732 416 R CA -1.161 54.927 56.100 -0.020 0.000 1.586 416 R CB 1.198 31.468 30.300 -0.049 0.000 1.263 416 R HN 0.288 nan 8.270 nan 0.000 0.615 417 P HA -0.134 nan 4.420 nan 0.000 0.216 417 P C -0.121 177.164 177.300 -0.025 0.000 1.150 417 P CA 1.075 64.156 63.100 -0.032 0.000 0.843 417 P CB 0.366 32.042 31.700 -0.041 0.000 0.787 418 L N -1.630 119.557 121.223 -0.061 0.000 2.354 418 L HA 0.395 4.734 4.340 -0.001 0.000 0.264 418 L C -0.315 176.270 176.870 -0.476 0.000 1.008 418 L CA -1.077 53.612 54.840 -0.252 0.000 0.819 418 L CB 1.378 43.270 42.059 -0.278 0.000 1.339 418 L HN -0.190 nan 8.230 nan 0.000 0.420 419 L N 2.224 122.944 121.223 -0.838 0.000 2.322 419 L HA 0.516 4.856 4.340 -0.001 0.000 0.279 419 L C -1.217 175.189 176.870 -0.774 0.000 1.036 419 L CA -0.675 53.772 54.840 -0.655 0.000 0.807 419 L CB 1.366 43.030 42.059 -0.657 0.000 1.226 419 L HN 0.434 nan 8.230 nan 0.000 0.433 420 Y N 1.323 121.561 120.300 -0.102 0.000 2.536 420 Y HA 0.440 4.990 4.550 -0.001 0.000 0.347 420 Y C -0.038 175.973 175.900 0.184 0.000 1.000 420 Y CA -0.856 57.267 58.100 0.037 0.000 1.051 420 Y CB 2.048 40.539 38.460 0.051 0.000 1.259 420 Y HN 0.504 nan 8.280 nan 0.000 0.468 421 N N 2.086 121.002 118.700 0.359 0.000 2.578 421 N HA 0.324 5.063 4.740 -0.001 0.000 0.282 421 N C -2.041 173.499 175.510 0.051 0.000 1.119 421 N CA -0.449 52.682 53.050 0.135 0.000 0.948 421 N CB 1.165 39.648 38.487 -0.006 0.000 1.546 421 N HN 0.483 nan 8.380 nan 0.000 0.525 422 F N 2.840 122.694 119.950 -0.161 0.000 2.480 422 F HA 0.600 5.126 4.527 -0.002 0.000 0.329 422 F C -0.413 175.226 175.800 -0.269 0.000 1.091 422 F CA -0.855 56.985 58.000 -0.265 0.000 0.972 422 F CB 0.975 39.732 39.000 -0.404 0.000 1.150 422 F HN 0.319 nan 8.300 nan 0.000 0.467 423 L N 1.476 122.683 121.223 -0.027 0.000 2.920 423 L HA 0.304 4.644 4.340 -0.001 0.000 0.257 423 L C 0.567 177.239 176.870 -0.329 0.000 1.150 423 L CA 0.222 54.945 54.840 -0.195 0.000 0.959 423 L CB 0.483 42.376 42.059 -0.278 0.000 1.321 423 L HN 0.767 nan 8.230 nan 0.000 0.555 424 S N 0.937 116.514 115.700 -0.205 0.000 2.977 424 S HA 0.237 4.707 4.470 -0.001 0.000 0.250 424 S C -0.280 174.376 174.600 0.093 0.000 1.005 424 S CA -0.373 57.599 58.200 -0.380 0.000 1.081 424 S CB 0.544 63.555 63.200 -0.315 0.000 1.018 424 S HN 0.075 nan 8.310 nan 0.000 0.539 425 L N 3.495 124.848 121.223 0.216 0.000 2.433 425 L HA 0.429 4.768 4.340 -0.001 0.000 0.284 425 L C -0.012 177.148 176.870 0.483 0.000 1.120 425 L CA 0.526 55.513 54.840 0.246 0.000 0.879 425 L CB -0.129 41.962 42.059 0.054 0.000 1.232 425 L HN 0.029 nan 8.230 nan 0.000 0.454 426 E N 5.140 125.581 120.200 0.402 0.000 2.081 426 E HA 0.136 4.486 4.350 -0.001 0.000 0.276 426 E C -0.362 176.306 176.600 0.112 0.000 0.950 426 E CA -0.329 56.172 56.400 0.169 0.000 0.776 426 E CB 0.663 30.395 29.700 0.053 0.000 1.094 426 E HN 0.602 nan 8.360 nan 0.000 0.402 427 F N 1.758 121.752 119.950 0.073 0.000 2.639 427 F HA 0.202 4.729 4.527 -0.002 0.000 0.302 427 F C 1.507 177.319 175.800 0.020 0.000 1.097 427 F CA -0.226 57.800 58.000 0.042 0.000 1.294 427 F CB -0.170 38.867 39.000 0.062 0.000 1.027 427 F HN 0.241 nan 8.300 nan 0.000 0.550 428 S N 0.056 115.637 115.700 -0.198 0.000 2.474 428 S HA -0.213 4.256 4.470 -0.001 0.000 0.235 428 S C 1.210 175.801 174.600 -0.015 0.000 0.997 428 S CA 1.127 59.245 58.200 -0.136 0.000 0.949 428 S CB -0.741 62.328 63.200 -0.218 0.000 0.766 428 S HN 0.613 nan 8.310 nan 0.000 0.517 429 D N 0.454 120.864 120.400 0.018 0.000 2.342 429 D HA 0.121 4.760 4.640 -0.001 0.000 0.221 429 D C -0.070 176.269 176.300 0.065 0.000 1.101 429 D CA -0.372 53.649 54.000 0.036 0.000 0.837 429 D CB -0.979 39.840 40.800 0.031 0.000 0.938 429 D HN 0.515 nan 8.370 nan 0.000 0.508 430 N N 0.398 119.156 118.700 0.095 0.000 2.444 430 N HA 0.111 4.850 4.740 -0.001 0.000 0.262 430 N C 0.751 176.311 175.510 0.083 0.000 0.974 430 N CA -0.478 52.623 53.050 0.085 0.000 0.933 430 N CB 0.762 39.299 38.487 0.083 0.000 1.137 430 N HN -0.251 nan 8.380 nan 0.000 0.498 431 N N 2.147 120.879 118.700 0.053 0.000 2.137 431 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 431 N C 1.046 176.578 175.510 0.037 0.000 1.017 431 N CA 1.122 54.198 53.050 0.042 0.000 0.859 431 N CB 0.023 38.528 38.487 0.030 0.000 1.002 431 N HN 0.748 nan 8.380 nan 0.000 0.428 432 E N -0.140 120.078 120.200 0.031 0.000 2.051 432 E HA -0.054 4.295 4.350 -0.001 0.000 0.189 432 E C 1.861 178.467 176.600 0.010 0.000 0.979 432 E CA 0.549 56.959 56.400 0.017 0.000 0.803 432 E CB 0.033 29.740 29.700 0.012 0.000 0.761 432 E HN 0.048 nan 8.360 nan 0.000 0.451 433 M N 1.616 121.229 119.600 0.022 0.000 2.175 433 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 433 M C 1.964 178.335 176.300 0.117 0.000 1.063 433 M CA 1.633 56.913 55.300 -0.034 0.000 1.119 433 M CB -0.069 32.478 32.600 -0.088 0.000 1.377 433 M HN 0.014 nan 8.290 nan 0.000 0.415 434 K N -1.157 119.391 120.400 0.247 0.000 2.360 434 K HA -0.143 4.177 4.320 -0.001 0.000 0.201 434 K C 0.989 177.668 176.600 0.132 0.000 1.046 434 K CA 1.369 57.820 56.287 0.274 0.000 0.945 434 K CB -0.298 32.289 32.500 0.146 0.000 0.750 434 K HN 0.296 nan 8.250 nan 0.000 0.464 435 E N 0.591 120.820 120.200 0.049 0.000 2.452 435 E HA 0.053 4.403 4.350 -0.001 0.000 0.197 435 E C 1.835 178.390 176.600 -0.076 0.000 1.022 435 E CA 0.170 56.562 56.400 -0.013 0.000 0.890 435 E CB 0.241 29.931 29.700 -0.018 0.000 0.918 435 E HN 0.342 nan 8.360 nan 0.000 0.496 436 I N 0.653 121.148 120.570 -0.124 0.000 2.406 436 I HA 0.010 4.180 4.170 -0.001 0.000 0.249 436 I C 0.957 176.847 176.117 -0.378 0.000 1.122 436 I CA 0.500 61.630 61.300 -0.284 0.000 1.431 436 I CB -0.558 37.193 38.000 -0.416 0.000 1.087 436 I HN -0.187 nan 8.210 nan 0.000 0.424 437 A N 1.457 124.118 122.820 -0.265 0.000 2.414 437 A HA 0.630 4.950 4.320 -0.001 0.000 0.286 437 A C -0.264 177.363 177.584 0.072 0.000 1.073 437 A CA -0.561 51.329 52.037 -0.245 0.000 0.727 437 A CB 1.290 19.908 19.000 -0.637 0.000 1.215 437 A HN 0.084 nan 8.150 nan 0.000 0.430 438 K N 2.282 122.663 120.400 -0.032 0.000 2.435 438 K HA 0.632 4.952 4.320 -0.001 0.000 0.251 438 K C -2.997 173.471 176.600 -0.220 0.000 0.954 438 K CA -2.091 54.157 56.287 -0.066 0.000 0.820 438 K CB 2.573 35.005 32.500 -0.113 0.000 1.292 438 K HN 0.364 nan 8.250 nan 0.000 0.436 439 P HA 0.107 nan 4.420 nan 0.000 0.269 439 P C -2.576 174.294 177.300 -0.717 0.000 1.215 439 P CA -1.167 61.371 63.100 -0.937 0.000 0.780 439 P CB -0.183 31.036 31.700 -0.802 0.000 0.898 440 P HA -0.019 nan 4.420 nan 0.000 0.266 440 P C 0.893 177.882 177.300 -0.519 0.000 1.193 440 P CA 0.049 62.815 63.100 -0.556 0.000 0.770 440 P CB 0.433 31.806 31.700 -0.545 0.000 0.836 441 R N 3.992 124.313 120.500 -0.300 0.000 2.103 441 R HA -0.211 4.129 4.340 -0.001 0.000 0.242 441 R C 1.911 178.084 176.300 -0.212 0.000 1.142 441 R CA 2.235 58.206 56.100 -0.215 0.000 0.960 441 R CB -1.858 28.374 30.300 -0.113 0.000 0.858 441 R HN 0.592 nan 8.270 nan 0.000 0.439 442 F N -0.776 119.030 119.950 -0.240 0.000 2.216 442 F HA -0.029 4.496 4.527 -0.003 0.000 0.300 442 F C 1.630 177.268 175.800 -0.270 0.000 1.085 442 F CA 1.074 58.947 58.000 -0.211 0.000 1.326 442 F CB -0.822 38.048 39.000 -0.216 0.000 1.027 442 F HN -0.110 nan 8.300 nan 0.000 0.497 443 V N 1.191 120.284 119.914 -1.368 0.000 2.307 443 V HA -0.272 3.848 4.120 -0.001 0.000 0.245 443 V C 2.517 178.180 176.094 -0.719 0.000 1.045 443 V CA 2.262 63.773 62.300 -1.315 0.000 1.024 443 V CB -0.934 29.929 31.823 -1.601 0.000 0.651 443 V HN 0.442 nan 8.190 nan 0.000 0.449 444 Q N -0.302 119.186 119.800 -0.521 0.000 2.181 444 Q HA -0.261 4.079 4.340 -0.001 0.000 0.205 444 Q C 2.147 178.055 176.000 -0.152 0.000 0.980 444 Q CA 1.728 57.361 55.803 -0.283 0.000 0.862 444 Q CB -0.189 28.415 28.738 -0.223 0.000 0.905 444 Q HN 0.701 nan 8.270 nan 0.000 0.429 445 E N 0.378 120.499 120.200 -0.132 0.000 2.208 445 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 445 E C 1.809 178.430 176.600 0.035 0.000 0.988 445 E CA 0.911 57.296 56.400 -0.024 0.000 0.828 445 E CB 0.098 29.808 29.700 0.015 0.000 0.763 445 E HN 0.546 nan 8.360 nan 0.000 0.478 446 I N -2.891 117.693 120.570 0.023 0.000 4.181 446 I HA 0.198 4.368 4.170 -0.001 0.000 0.331 446 I C 0.916 177.148 176.117 0.191 0.000 1.312 446 I CA -0.443 60.942 61.300 0.143 0.000 1.146 446 I CB 0.712 38.843 38.000 0.219 0.000 1.074 446 I HN -0.205 nan 8.210 nan 0.000 0.402 447 S N 1.519 117.276 115.700 0.095 0.000 2.525 447 S HA 0.190 4.659 4.470 -0.001 0.000 0.285 447 S C 1.009 175.728 174.600 0.198 0.000 1.283 447 S CA -0.225 58.086 58.200 0.184 0.000 1.072 447 S CB 0.593 63.836 63.200 0.071 0.000 0.867 447 S HN 0.411 nan 8.310 nan 0.000 0.492 448 M N 4.625 124.336 119.600 0.186 0.000 2.254 448 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 448 M C 1.942 178.400 176.300 0.263 0.000 1.066 448 M CA 0.979 56.359 55.300 0.133 0.000 1.123 448 M CB -0.286 32.169 32.600 -0.241 0.000 1.388 448 M HN 0.618 nan 8.290 nan 0.000 0.425 449 V N 0.783 120.861 119.914 0.273 0.000 2.307 449 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 449 V C 2.047 178.371 176.094 0.384 0.000 1.045 449 V CA 2.057 64.591 62.300 0.391 0.000 1.024 449 V CB -0.888 31.107 31.823 0.285 0.000 0.651 449 V HN 0.501 nan 8.190 nan 0.000 0.449 450 N N 0.362 119.204 118.700 0.237 0.000 2.149 450 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 450 N C 1.863 177.471 175.510 0.163 0.000 1.019 450 N CA 1.421 54.574 53.050 0.171 0.000 0.857 450 N CB -0.256 38.276 38.487 0.075 0.000 0.997 450 N HN 0.292 nan 8.380 nan 0.000 0.426 451 R N 0.145 120.750 120.500 0.175 0.000 2.092 451 R HA 0.111 4.450 4.340 -0.001 0.000 0.231 451 R C 1.911 178.233 176.300 0.038 0.000 1.119 451 R CA 1.160 57.332 56.100 0.120 0.000 0.970 451 R CB -0.451 29.975 30.300 0.209 0.000 0.864 451 R HN 0.331 nan 8.270 nan 0.000 0.440 452 L N -1.754 119.513 121.223 0.074 0.000 2.202 452 L HA 0.098 4.438 4.340 -0.001 0.000 0.205 452 L C 0.505 177.168 176.870 -0.344 0.000 1.083 452 L CA 0.283 54.994 54.840 -0.215 0.000 0.790 452 L CB -0.007 41.841 42.059 -0.351 0.000 0.942 452 L HN 0.199 nan 8.230 nan 0.000 0.452 453 W N 1.266 122.597 121.300 0.052 0.000 2.317 453 W HA 0.320 4.979 4.660 -0.002 0.000 0.290 453 W C -2.325 174.213 176.519 0.032 0.000 0.937 453 W CA -1.933 55.440 57.345 0.047 0.000 1.790 453 W CB -0.003 29.485 29.460 0.048 0.000 1.847 453 W HN -0.082 nan 8.180 nan 0.000 0.411 454 P HA -0.085 nan 4.420 nan 0.000 0.271 454 P C 0.108 177.468 177.300 0.100 0.000 1.233 454 P CA 0.136 63.298 63.100 0.102 0.000 0.789 454 P CB 0.789 32.521 31.700 0.053 0.000 0.951 455 D N 0.340 120.776 120.400 0.062 0.000 3.630 455 D HA 0.050 4.689 4.640 -0.001 0.000 0.263 455 D C -0.325 176.006 176.300 0.051 0.000 1.483 455 D CA 1.256 55.282 54.000 0.044 0.000 1.036 455 D CB -0.466 40.345 40.800 0.019 0.000 1.204 455 D HN 0.025 nan 8.370 nan 0.000 0.644 471 L N 3.393 124.773 121.223 0.261 0.000 2.492 471 L HA -0.140 4.200 4.340 -0.001 0.000 0.539 471 L C -2.723 174.333 176.870 0.310 0.000 1.002 471 L CA -0.557 54.352 54.840 0.113 0.000 1.255 471 L CB -0.407 41.382 42.059 -0.451 0.000 1.655 471 L HN 0.399 nan 8.230 nan 0.000 0.843 472 P HA 0.040 nan 4.420 nan 0.000 0.267 472 P C 0.532 178.061 177.300 0.381 0.000 1.205 472 P CA -0.058 63.214 63.100 0.288 0.000 0.765 472 P CB 0.881 32.705 31.700 0.205 0.000 0.828 473 E N 3.697 124.042 120.200 0.241 0.000 2.160 473 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 473 E C 1.210 177.805 176.600 -0.009 0.000 0.991 473 E CA 1.845 58.316 56.400 0.117 0.000 0.810 473 E CB -0.565 29.184 29.700 0.082 0.000 0.742 473 E HN 0.490 nan 8.360 nan 0.000 0.466 474 D N -0.092 120.332 120.400 0.040 0.000 2.350 474 D HA -0.189 4.451 4.640 -0.001 0.000 0.216 474 D C 1.375 177.669 176.300 -0.011 0.000 0.968 474 D CA 0.781 54.785 54.000 0.006 0.000 0.894 474 D CB -0.249 40.571 40.800 0.034 0.000 0.909 474 D HN 0.407 nan 8.370 nan 0.000 0.520 475 Q N -0.366 119.451 119.800 0.029 0.000 2.408 475 Q HA 0.087 4.427 4.340 -0.001 0.000 0.205 475 Q C 0.676 176.517 176.000 -0.265 0.000 0.919 475 Q CA -0.336 55.495 55.803 0.046 0.000 0.932 475 Q CB 0.545 29.458 28.738 0.292 0.000 1.058 475 Q HN 0.152 nan 8.270 nan 0.000 0.517 476 R N 2.513 122.601 120.500 -0.687 0.000 2.421 476 R HA 0.081 4.421 4.340 -0.001 0.000 0.305 476 R C -2.459 173.445 176.300 -0.659 0.000 1.039 476 R CA -1.487 53.796 56.100 -1.362 0.000 1.003 476 R CB 0.357 29.855 30.300 -1.337 0.000 0.959 476 R HN -0.160 nan 8.270 nan 0.000 0.427 477 P HA -0.003 nan 4.420 nan 0.000 0.267 477 P C -1.203 175.910 177.300 -0.311 0.000 1.209 477 P CA 0.327 63.236 63.100 -0.319 0.000 0.763 477 P CB 0.508 32.120 31.700 -0.147 0.000 0.816 478 K N 3.232 123.476 120.400 -0.261 0.000 2.360 478 K HA 0.278 4.597 4.320 -0.001 0.000 0.235 478 K C 0.190 176.627 176.600 -0.271 0.000 1.077 478 K CA -0.283 55.864 56.287 -0.234 0.000 1.035 478 K CB 0.032 32.433 32.500 -0.164 0.000 1.623 478 K HN 0.298 nan 8.250 nan 0.000 0.462 479 V N -0.627 119.091 119.914 -0.327 0.000 3.415 479 V HA 0.219 4.338 4.120 -0.001 0.000 0.315 479 V C 0.803 176.611 176.094 -0.477 0.000 1.516 479 V CA -0.282 61.755 62.300 -0.439 0.000 1.122 479 V CB 0.550 32.337 31.823 -0.060 0.000 0.988 479 V HN 0.495 nan 8.190 nan 0.000 0.474 480 E N 0.885 120.884 120.200 -0.334 0.000 2.447 480 E HA 0.209 4.559 4.350 -0.001 0.000 0.195 480 E C 0.536 177.019 176.600 -0.195 0.000 1.028 480 E CA 0.187 56.516 56.400 -0.118 0.000 0.876 480 E CB 0.344 30.045 29.700 0.001 0.000 0.885 480 E HN 0.762 nan 8.360 nan 0.000 0.500 481 Q N 0.548 120.038 119.800 -0.517 0.000 2.616 481 Q HA 0.257 4.597 4.340 -0.001 0.000 0.250 481 Q C -1.539 173.986 176.000 -0.791 0.000 0.991 481 Q CA -0.414 55.017 55.803 -0.619 0.000 0.707 481 Q CB 0.992 29.194 28.738 -0.894 0.000 1.247 481 Q HN 0.010 nan 8.270 nan 0.000 0.491 482 F N 0.558 120.455 119.950 -0.088 0.000 2.480 482 F HA 0.449 4.975 4.527 -0.001 0.000 0.329 482 F C 0.114 176.121 175.800 0.345 0.000 1.091 482 F CA -1.446 56.615 58.000 0.102 0.000 0.972 482 F CB 1.320 40.377 39.000 0.094 0.000 1.150 482 F HN 0.381 nan 8.300 nan 0.000 0.467 483 C N 5.377 125.015 119.300 0.563 0.000 2.329 483 C HA 0.897 5.357 4.460 -0.001 0.000 0.329 483 C C -1.091 173.959 174.990 0.100 0.000 1.275 483 C CA -0.598 58.451 59.018 0.052 0.000 1.726 483 C CB -0.679 27.044 27.740 -0.028 0.000 2.291 483 C HN 0.635 nan 8.230 nan 0.000 0.514 484 L N 5.755 126.849 121.223 -0.216 0.000 2.386 484 L HA 0.858 5.198 4.340 -0.001 0.000 0.271 484 L C 0.061 176.518 176.870 -0.690 0.000 0.993 484 L CA -0.191 54.410 54.840 -0.398 0.000 0.819 484 L CB 1.514 43.425 42.059 -0.247 0.000 1.294 484 L HN 0.882 nan 8.230 nan 0.000 0.414 485 A N 1.317 123.384 122.820 -1.254 0.000 2.427 485 A HA 0.965 5.284 4.320 -0.001 0.000 0.298 485 A C -0.481 176.742 177.584 -0.602 0.000 1.036 485 A CA -0.094 51.373 52.037 -0.950 0.000 0.701 485 A CB 1.754 20.056 19.000 -1.163 0.000 1.250 485 A HN 0.820 nan 8.150 nan 0.000 0.412 486 G N 1.031 109.757 108.800 -0.123 0.000 2.706 486 G HA2 0.566 4.525 3.960 -0.001 0.000 0.297 486 G HA3 0.566 4.525 3.960 -0.001 0.000 0.297 486 G C -0.610 174.465 174.900 0.292 0.000 1.403 486 G CA -0.767 44.396 45.100 0.105 0.000 0.954 486 G HN 0.682 nan 8.290 nan 0.000 0.500 487 M N 1.463 121.215 119.600 0.252 0.000 2.241 487 M HA 0.441 4.921 4.480 -0.001 0.000 0.335 487 M C 1.051 177.372 176.300 0.035 0.000 1.122 487 M CA -0.266 55.102 55.300 0.114 0.000 1.164 487 M CB 1.210 33.807 32.600 -0.005 0.000 1.459 487 M HN 0.655 nan 8.290 nan 0.000 0.461 488 A N 1.691 124.504 122.820 -0.012 0.000 2.546 488 A HA 0.408 4.727 4.320 -0.001 0.000 0.243 488 A C 1.189 178.780 177.584 0.012 0.000 1.063 488 A CA 0.686 52.723 52.037 0.001 0.000 0.757 488 A CB -0.776 18.209 19.000 -0.024 0.000 0.991 488 A HN 1.203 nan 8.150 nan 0.000 0.503 489 G N 1.558 110.390 108.800 0.053 0.000 2.213 489 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.226 489 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.226 489 G C 0.549 175.516 174.900 0.111 0.000 0.992 489 G CA 0.245 45.400 45.100 0.093 0.000 0.632 489 G HN 1.211 nan 8.290 nan 0.000 0.511 490 S N 0.162 115.897 115.700 0.059 0.000 2.549 490 S HA 0.478 4.947 4.470 -0.001 0.000 0.286 490 S C -0.475 174.210 174.600 0.141 0.000 1.314 490 S CA 0.281 58.507 58.200 0.042 0.000 1.062 490 S CB 0.943 64.139 63.200 -0.006 0.000 0.865 490 S HN 0.727 nan 8.310 nan 0.000 0.498 491 Y N 1.711 122.006 120.300 -0.008 0.000 2.406 491 Y HA 0.407 4.957 4.550 -0.001 0.000 0.340 491 Y C -0.569 175.288 175.900 -0.072 0.000 0.975 491 Y CA -0.494 57.605 58.100 -0.001 0.000 1.056 491 Y CB 1.512 40.008 38.460 0.060 0.000 1.210 491 Y HN 0.531 nan 8.280 nan 0.000 0.448 492 T N 6.019 120.130 114.554 -0.738 0.000 2.786 492 T HA 0.178 4.528 4.350 -0.001 0.000 0.283 492 T C -0.920 173.223 174.700 -0.929 0.000 0.992 492 T CA -0.559 61.164 62.100 -0.628 0.000 0.954 492 T CB 0.798 69.414 68.868 -0.421 0.000 0.934 492 T HN 0.589 nan 8.240 nan 0.000 0.440 493 D N 1.136 121.203 120.400 -0.555 0.000 2.377 493 D HA 0.239 4.879 4.640 -0.001 0.000 0.245 493 D C -0.012 176.215 176.300 -0.122 0.000 1.196 493 D CA -0.813 53.016 54.000 -0.285 0.000 0.962 493 D CB 0.449 41.305 40.800 0.094 0.000 1.127 493 D HN 0.323 nan 8.370 nan 0.000 0.471 494 F N 1.806 121.765 119.950 0.015 0.000 2.629 494 F HA 0.090 4.616 4.527 -0.001 0.000 0.377 494 F C 1.104 176.883 175.800 -0.035 0.000 1.101 494 F CA 0.959 58.907 58.000 -0.087 0.000 1.301 494 F CB 0.258 39.166 39.000 -0.154 0.000 1.062 494 F HN 0.279 nan 8.300 nan 0.000 0.583 495 H N -0.123 118.808 119.070 -0.231 0.000 2.967 495 H HA 0.614 5.169 4.556 -0.001 0.000 0.318 495 H C -1.925 173.109 175.328 -0.491 0.000 1.375 495 H CA -1.192 54.673 56.048 -0.306 0.000 1.132 495 H CB 0.630 30.233 29.762 -0.264 0.000 1.848 495 H HN 0.290 nan 8.280 nan 0.000 0.524 496 V N 1.768 121.492 119.914 -0.315 0.000 2.459 496 V HA 0.144 4.264 4.120 -0.001 0.000 0.295 496 V C -0.150 175.978 176.094 0.056 0.000 1.029 496 V CA -0.707 61.477 62.300 -0.193 0.000 0.874 496 V CB 1.423 33.085 31.823 -0.269 0.000 0.985 496 V HN 0.671 nan 8.190 nan 0.000 0.438 497 D N 3.890 124.409 120.400 0.198 0.000 2.449 497 D HA 0.135 4.774 4.640 -0.001 0.000 0.236 497 D C 0.133 176.592 176.300 0.264 0.000 1.149 497 D CA 0.100 54.230 54.000 0.217 0.000 0.878 497 D CB 0.379 41.349 40.800 0.283 0.000 1.198 497 D HN 0.360 nan 8.370 nan 0.000 0.446 498 F N -0.607 119.439 119.950 0.161 0.000 2.553 498 F HA 0.347 4.874 4.527 -0.001 0.000 0.356 498 F C 1.568 177.501 175.800 0.222 0.000 1.142 498 F CA -1.457 56.627 58.000 0.141 0.000 1.322 498 F CB -0.933 38.106 39.000 0.065 0.000 1.126 498 F HN 0.522 nan 8.300 nan 0.000 0.599 499 G N 0.490 109.433 108.800 0.237 0.000 2.186 499 G HA2 0.034 3.993 3.960 -0.001 0.000 0.266 499 G HA3 0.034 3.993 3.960 -0.001 0.000 0.266 499 G C 1.186 176.086 174.900 0.000 0.000 0.982 499 G CA 0.774 45.785 45.100 -0.149 0.000 0.670 499 G HN 2.499 nan 8.290 nan 0.000 0.533 500 G N -1.115 107.747 108.800 0.104 0.000 2.198 500 G HA2 0.069 4.028 3.960 -0.001 0.000 0.260 500 G HA3 0.069 4.028 3.960 -0.001 0.000 0.260 500 G C 0.701 175.658 174.900 0.095 0.000 1.025 500 G CA 1.347 46.506 45.100 0.097 0.000 0.769 500 G HN 2.395 nan 8.290 nan 0.000 0.507 501 S N -0.628 115.181 115.700 0.182 0.000 2.579 501 S HA 0.664 5.133 4.470 -0.001 0.000 0.275 501 S C 0.705 175.294 174.600 -0.017 0.000 1.345 501 S CA 0.333 58.609 58.200 0.127 0.000 1.031 501 S CB 1.713 65.159 63.200 0.411 0.000 0.892 501 S HN 0.755 nan 8.310 nan 0.000 0.529 502 S N 0.689 116.205 115.700 -0.307 0.000 2.652 502 S HA 0.691 5.161 4.470 -0.001 0.000 0.270 502 S C 0.124 174.418 174.600 -0.510 0.000 1.243 502 S CA -0.452 57.448 58.200 -0.500 0.000 0.999 502 S CB 1.030 63.787 63.200 -0.738 0.000 0.973 502 S HN 1.295 nan 8.310 nan 0.000 0.544 503 V N -0.392 119.430 119.914 -0.153 0.000 3.114 503 V HA 0.821 4.940 4.120 -0.001 0.000 0.308 503 V C -1.554 174.631 176.094 0.152 0.000 1.168 503 V CA -1.272 61.029 62.300 0.002 0.000 1.015 503 V CB 1.210 32.882 31.823 -0.251 0.000 1.050 503 V HN 0.917 nan 8.190 nan 0.000 0.433 504 Y N 0.658 120.926 120.300 -0.053 0.000 2.485 504 Y HA 0.889 5.439 4.550 0.000 0.000 0.345 504 Y C -1.596 174.094 175.900 -0.350 0.000 0.998 504 Y CA -1.547 56.489 58.100 -0.107 0.000 1.059 504 Y CB 1.982 40.420 38.460 -0.037 0.000 1.234 504 Y HN 0.682 nan 8.280 nan 0.000 0.461 505 Y N 2.035 122.400 120.300 0.107 0.000 2.386 505 Y HA 0.334 4.883 4.550 -0.001 0.000 0.334 505 Y C -0.957 175.066 175.900 0.204 0.000 1.002 505 Y CA -0.977 57.169 58.100 0.077 0.000 1.068 505 Y CB 1.731 40.207 38.460 0.026 0.000 1.203 505 Y HN 0.847 nan 8.280 nan 0.000 0.443 506 H N 3.951 123.217 119.070 0.327 0.000 2.511 506 H HA 0.439 4.995 4.556 0.001 0.000 0.328 506 H C -0.788 174.674 175.328 0.223 0.000 1.044 506 H CA -0.859 55.332 56.048 0.239 0.000 1.212 506 H CB 0.803 30.695 29.762 0.217 0.000 1.428 506 H HN 0.517 nan 8.280 nan 0.000 0.483 507 I N 7.743 128.119 120.570 -0.323 0.000 2.278 507 I HA -0.085 4.085 4.170 -0.001 0.000 0.300 507 I C 1.170 177.088 176.117 -0.332 0.000 1.174 507 I CA 0.004 61.174 61.300 -0.216 0.000 1.347 507 I CB -0.436 37.495 38.000 -0.115 0.000 1.473 507 I HN 0.685 nan 8.210 nan 0.000 0.595 508 L N 5.387 126.536 121.223 -0.124 0.000 2.083 508 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 508 L C 0.979 177.884 176.870 0.057 0.000 1.083 508 L CA 1.790 56.652 54.840 0.036 0.000 0.752 508 L CB -0.211 42.017 42.059 0.280 0.000 0.899 508 L HN 0.544 nan 8.230 nan 0.000 0.433 509 K N -1.709 118.724 120.400 0.055 0.000 2.550 509 K HA 0.496 4.816 4.320 -0.001 0.000 0.252 509 K C -0.183 176.448 176.600 0.051 0.000 0.943 509 K CA 0.062 56.389 56.287 0.068 0.000 0.806 509 K CB 1.064 33.631 32.500 0.112 0.000 1.289 509 K HN 0.210 nan 8.250 nan 0.000 0.435 510 G N 2.658 111.486 108.800 0.046 0.000 2.709 510 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.228 510 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.228 510 G C -1.025 173.893 174.900 0.029 0.000 1.215 510 G CA 0.163 45.289 45.100 0.044 0.000 1.003 510 G HN 0.715 nan 8.290 nan 0.000 0.584 511 E N -0.367 119.851 120.200 0.030 0.000 2.478 511 E HA 0.521 4.870 4.350 -0.001 0.000 0.293 511 E C -1.549 175.075 176.600 0.040 0.000 1.011 511 E CA -0.829 55.591 56.400 0.033 0.000 0.834 511 E CB 1.086 30.807 29.700 0.035 0.000 1.226 511 E HN 0.446 nan 8.360 nan 0.000 0.419 512 K N 3.606 124.044 120.400 0.064 0.000 2.375 512 K HA 0.576 4.896 4.320 -0.001 0.000 0.249 512 K C -0.671 176.002 176.600 0.120 0.000 0.942 512 K CA -0.729 55.611 56.287 0.088 0.000 0.806 512 K CB 1.749 34.355 32.500 0.177 0.000 1.227 512 K HN 0.503 nan 8.250 nan 0.000 0.430 513 I N 2.641 123.242 120.570 0.052 0.000 2.410 513 I HA 0.314 4.483 4.170 -0.001 0.000 0.286 513 I C -0.758 175.231 176.117 -0.213 0.000 1.009 513 I CA -0.791 60.484 61.300 -0.040 0.000 1.111 513 I CB 0.817 38.777 38.000 -0.067 0.000 1.262 513 I HN 0.293 nan 8.210 nan 0.000 0.443 514 F N 5.443 125.207 119.950 -0.309 0.000 2.404 514 F HA 0.430 4.957 4.527 -0.000 0.000 0.339 514 F C -0.386 175.217 175.800 -0.328 0.000 1.105 514 F CA -0.402 57.468 58.000 -0.216 0.000 1.087 514 F CB 1.045 39.997 39.000 -0.080 0.000 1.143 514 F HN 0.229 nan 8.300 nan 0.000 0.491 515 Y N 4.778 125.277 120.300 0.331 0.000 2.356 515 Y HA 0.540 5.090 4.550 0.000 0.000 0.334 515 Y C 0.092 176.296 175.900 0.508 0.000 0.958 515 Y CA -1.071 57.292 58.100 0.439 0.000 1.196 515 Y CB 0.844 39.636 38.460 0.552 0.000 1.137 515 Y HN 0.373 nan 8.280 nan 0.000 0.485 516 I N 0.151 121.075 120.570 0.590 0.000 2.740 516 I HA 1.076 5.246 4.170 -0.001 0.000 0.303 516 I C -0.909 175.534 176.117 0.543 0.000 1.044 516 I CA -1.188 60.468 61.300 0.593 0.000 1.064 516 I CB 2.442 40.758 38.000 0.526 0.000 1.249 516 I HN 0.519 nan 8.210 nan 0.000 0.433 517 A N 3.505 126.622 122.820 0.495 0.000 2.398 517 A HA 0.851 5.170 4.320 -0.001 0.000 0.301 517 A C -0.230 177.317 177.584 -0.062 0.000 1.041 517 A CA -0.539 51.646 52.037 0.246 0.000 0.711 517 A CB 1.373 20.494 19.000 0.202 0.000 1.240 517 A HN 1.244 nan 8.150 nan 0.000 0.420 518 A N 2.956 125.527 122.820 -0.415 0.000 2.483 518 A HA 0.561 4.881 4.320 -0.001 0.000 0.238 518 A C -2.053 175.100 177.584 -0.719 0.000 1.070 518 A CA -0.944 50.426 52.037 -1.112 0.000 0.770 518 A CB -0.399 18.181 19.000 -0.700 0.000 1.008 518 A HN 0.505 nan 8.150 nan 0.000 0.497 519 P HA 0.087 nan 4.420 nan 0.000 0.237 519 P C 0.170 176.990 177.300 -0.801 0.000 1.723 519 P CA 0.110 62.792 63.100 -0.697 0.000 0.882 519 P CB -1.011 30.350 31.700 -0.564 0.000 1.810 520 T N -3.596 110.623 114.554 -0.558 0.000 2.882 520 T HA 0.202 4.551 4.350 -0.001 0.000 0.287 520 T C 1.282 175.717 174.700 -0.441 0.000 1.014 520 T CA -0.525 61.322 62.100 -0.421 0.000 1.049 520 T CB 1.371 70.095 68.868 -0.240 0.000 1.001 520 T HN 0.081 nan 8.240 nan 0.000 0.525 521 E N 0.228 120.245 120.200 -0.305 0.000 2.130 521 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 521 E C 2.040 178.616 176.600 -0.040 0.000 0.998 521 E CA 1.381 57.681 56.400 -0.167 0.000 0.806 521 E CB -0.062 29.585 29.700 -0.088 0.000 0.738 521 E HN 0.732 nan 8.360 nan 0.000 0.459 522 Q N 1.010 120.782 119.800 -0.047 0.000 2.119 522 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 522 Q C 1.621 177.660 176.000 0.065 0.000 0.972 522 Q CA 1.439 57.248 55.803 0.010 0.000 0.847 522 Q CB -0.065 28.666 28.738 -0.012 0.000 0.903 522 Q HN 0.139 nan 8.270 nan 0.000 0.433 523 N N -0.512 118.215 118.700 0.045 0.000 2.142 523 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 523 N C 1.270 176.980 175.510 0.333 0.000 1.023 523 N CA 0.949 54.093 53.050 0.156 0.000 0.852 523 N CB -0.388 38.143 38.487 0.072 0.000 0.998 523 N HN 0.222 nan 8.380 nan 0.000 0.424 524 F N 1.439 121.408 119.950 0.031 0.000 2.171 524 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 524 F C 2.341 178.202 175.800 0.101 0.000 1.090 524 F CA 0.335 58.374 58.000 0.064 0.000 1.293 524 F CB -1.095 37.921 39.000 0.025 0.000 1.013 524 F HN 0.006 nan 8.300 nan 0.000 0.486 525 A N -0.194 122.786 122.820 0.266 0.000 1.873 525 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 525 A C 2.479 180.151 177.584 0.147 0.000 1.186 525 A CA 1.709 53.842 52.037 0.159 0.000 0.616 525 A CB -1.221 17.843 19.000 0.105 0.000 0.823 525 A HN 0.266 nan 8.150 nan 0.000 0.442 526 A N -1.445 121.493 122.820 0.197 0.000 1.902 526 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 526 A C 2.150 179.932 177.584 0.331 0.000 1.181 526 A CA 1.714 53.904 52.037 0.254 0.000 0.623 526 A CB -0.829 18.334 19.000 0.272 0.000 0.818 526 A HN 0.748 nan 8.150 nan 0.000 0.443 527 Y N 0.464 120.823 120.300 0.099 0.000 2.181 527 Y HA -0.250 4.299 4.550 -0.000 0.000 0.288 527 Y C 2.561 178.381 175.900 -0.133 0.000 1.146 527 Y CA 2.296 60.215 58.100 -0.301 0.000 1.164 527 Y CB -0.469 37.721 38.460 -0.450 0.000 0.982 527 Y HN 0.516 nan 8.280 nan 0.000 0.515 528 Q N 0.063 119.762 119.800 -0.168 0.000 2.084 528 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 528 Q C 2.281 178.170 176.000 -0.184 0.000 0.978 528 Q CA 1.590 57.254 55.803 -0.231 0.000 0.844 528 Q CB -0.374 28.326 28.738 -0.063 0.000 0.898 528 Q HN 0.560 nan 8.270 nan 0.000 0.426 529 A N 0.916 123.696 122.820 -0.066 0.000 1.902 529 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 529 A C 2.078 179.634 177.584 -0.046 0.000 1.181 529 A CA 1.587 53.605 52.037 -0.032 0.000 0.623 529 A CB -1.125 17.892 19.000 0.028 0.000 0.818 529 A HN 0.682 nan 8.150 nan 0.000 0.443 530 H N -0.469 118.524 119.070 -0.128 0.000 2.353 530 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 530 H C 1.642 176.831 175.328 -0.231 0.000 1.090 530 H CA 1.692 57.669 56.048 -0.119 0.000 1.327 530 H CB 0.068 29.811 29.762 -0.032 0.000 1.383 530 H HN 0.402 nan 8.280 nan 0.000 0.508 531 E N -0.032 119.932 120.200 -0.393 0.000 2.208 531 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 531 E C 2.018 178.457 176.600 -0.268 0.000 0.988 531 E CA 1.420 57.578 56.400 -0.403 0.000 0.828 531 E CB -0.087 29.288 29.700 -0.541 0.000 0.763 531 E HN 0.685 nan 8.360 nan 0.000 0.478 532 T N -2.518 111.906 114.554 -0.216 0.000 3.060 532 T HA 0.114 4.464 4.350 -0.001 0.000 0.249 532 T C 1.103 175.728 174.700 -0.124 0.000 1.079 532 T CA -0.123 61.891 62.100 -0.144 0.000 1.013 532 T CB 0.310 69.112 68.868 -0.109 0.000 0.975 532 T HN -0.098 nan 8.240 nan 0.000 0.518 533 S N 2.360 117.969 115.700 -0.151 0.000 2.548 533 S HA 0.302 4.771 4.470 -0.001 0.000 0.277 533 S C -1.539 172.985 174.600 -0.127 0.000 1.315 533 S CA -1.257 56.869 58.200 -0.123 0.000 1.050 533 S CB 0.967 64.090 63.200 -0.128 0.000 0.918 533 S HN 0.073 nan 8.310 nan 0.000 0.497 534 P HA 0.048 nan 4.420 nan 0.000 0.226 534 P C -0.135 177.123 177.300 -0.069 0.000 1.153 534 P CA 0.330 63.388 63.100 -0.069 0.000 0.777 534 P CB -0.081 31.590 31.700 -0.047 0.000 0.794 535 D N -0.015 120.340 120.400 -0.076 0.000 2.455 535 D HA 0.020 4.659 4.640 -0.001 0.000 0.241 535 D C 0.942 177.198 176.300 -0.074 0.000 1.138 535 D CA 0.799 54.763 54.000 -0.061 0.000 0.877 535 D CB 0.516 41.292 40.800 -0.040 0.000 1.187 535 D HN 0.030 nan 8.370 nan 0.000 0.451 536 T N -1.422 113.104 114.554 -0.046 0.000 3.170 536 T HA 0.082 4.431 4.350 -0.001 0.000 0.288 536 T C 1.120 175.795 174.700 -0.041 0.000 0.992 536 T CA 0.267 62.351 62.100 -0.027 0.000 0.909 536 T CB -0.232 68.637 68.868 0.002 0.000 1.133 536 T HN 0.375 nan 8.240 nan 0.000 0.530 537 T N -1.418 113.130 114.554 -0.010 0.000 3.023 537 T HA 0.256 4.605 4.350 -0.001 0.000 0.253 537 T C 0.452 175.218 174.700 0.110 0.000 1.038 537 T CA -0.069 62.044 62.100 0.021 0.000 0.962 537 T CB 0.096 68.979 68.868 0.026 0.000 1.018 537 T HN 0.213 nan 8.240 nan 0.000 0.521 538 T N 2.451 117.091 114.554 0.144 0.000 2.770 538 T HA 0.378 4.727 4.350 -0.001 0.000 0.283 538 T C -1.348 173.587 174.700 0.392 0.000 0.988 538 T CA -0.678 61.572 62.100 0.249 0.000 0.957 538 T CB 0.664 69.652 68.868 0.200 0.000 0.930 538 T HN 0.432 nan 8.240 nan 0.000 0.443 539 W N 5.224 126.665 121.300 0.234 0.000 2.303 539 W HA 0.267 4.926 4.660 -0.001 0.000 0.318 539 W C 0.855 177.490 176.519 0.192 0.000 1.362 539 W CA -1.513 55.998 57.345 0.276 0.000 1.234 539 W CB 0.014 29.726 29.460 0.420 0.000 1.248 539 W HN 0.754 nan 8.180 nan 0.000 0.546 540 F N 4.519 124.145 119.950 -0.541 0.000 2.147 540 F HA -0.149 4.378 4.527 -0.001 0.000 0.301 540 F C 1.984 177.264 175.800 -0.865 0.000 1.084 540 F CA 2.589 59.978 58.000 -1.017 0.000 1.268 540 F CB -0.647 37.381 39.000 -1.620 0.000 1.009 540 F HN 0.449 nan 8.300 nan 0.000 0.486 541 G N -0.776 107.252 108.800 -1.287 0.000 2.509 541 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 541 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 541 G C 1.195 175.934 174.900 -0.270 0.000 1.124 541 G CA 0.892 45.430 45.100 -0.936 0.000 0.776 541 G HN 0.355 nan 8.290 nan 0.000 0.547 542 D N 0.209 120.592 120.400 -0.029 0.000 2.333 542 D HA 0.026 4.665 4.640 -0.001 0.000 0.208 542 D C 1.931 178.196 176.300 -0.058 0.000 0.984 542 D CA 0.369 54.426 54.000 0.096 0.000 0.873 542 D CB 0.252 41.207 40.800 0.259 0.000 0.935 542 D HN 0.625 nan 8.370 nan 0.000 0.521 543 I N -3.222 117.213 120.570 -0.225 0.000 3.833 543 I HA 0.457 4.626 4.170 -0.001 0.000 0.328 543 I C 0.997 176.876 176.117 -0.396 0.000 1.554 543 I CA -0.402 60.769 61.300 -0.216 0.000 1.116 543 I CB 0.822 38.754 38.000 -0.113 0.000 1.182 543 I HN -0.239 nan 8.210 nan 0.000 0.459 544 A N 1.233 123.718 122.820 -0.559 0.000 2.500 544 A HA 0.250 4.570 4.320 -0.001 0.000 0.267 544 A C 1.000 178.409 177.584 -0.292 0.000 1.290 544 A CA -0.173 51.476 52.037 -0.647 0.000 0.928 544 A CB -0.466 17.869 19.000 -1.109 0.000 1.066 544 A HN 0.507 nan 8.150 nan 0.000 0.516 545 N N -0.657 117.932 118.700 -0.185 0.000 2.714 545 N HA -0.212 4.527 4.740 -0.001 0.000 0.252 545 N C 0.903 176.374 175.510 -0.066 0.000 1.014 545 N CA 1.726 54.720 53.050 -0.094 0.000 0.735 545 N CB -1.610 36.835 38.487 -0.070 0.000 0.924 545 N HN 1.528 nan 8.380 nan 0.000 0.540 546 G N -2.008 106.757 108.800 -0.059 0.000 2.184 546 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.264 546 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.264 546 G C 1.094 175.997 174.900 0.004 0.000 0.975 546 G CA 1.139 46.234 45.100 -0.008 0.000 0.642 546 G HN 1.386 nan 8.290 nan 0.000 0.536 547 A N -0.637 122.159 122.820 -0.041 0.000 2.014 547 A HA 0.502 4.822 4.320 -0.001 0.000 0.218 547 A C 1.415 179.040 177.584 0.068 0.000 1.163 547 A CA 1.544 53.579 52.037 -0.003 0.000 0.652 547 A CB 0.102 19.081 19.000 -0.034 0.000 0.808 547 A HN 1.074 nan 8.150 nan 0.000 0.449 548 V N 2.230 122.176 119.914 0.054 0.000 2.530 548 V HA 0.267 4.386 4.120 -0.001 0.000 0.282 548 V C -0.180 176.092 176.094 0.297 0.000 1.048 548 V CA -0.171 62.245 62.300 0.195 0.000 0.997 548 V CB 0.967 32.867 31.823 0.129 0.000 0.987 548 V HN 0.347 nan 8.190 nan 0.000 0.477 549 K N 4.151 124.771 120.400 0.367 0.000 2.395 549 K HA 0.590 4.909 4.320 -0.001 0.000 0.247 549 K C -0.634 176.185 176.600 0.364 0.000 0.973 549 K CA -1.014 55.469 56.287 0.326 0.000 0.828 549 K CB 2.587 35.244 32.500 0.261 0.000 1.272 549 K HN 0.614 nan 8.250 nan 0.000 0.439 550 R N 0.597 121.263 120.500 0.276 0.000 2.393 550 R HA 0.499 4.839 4.340 -0.001 0.000 0.310 550 R C -1.006 175.344 176.300 0.084 0.000 0.968 550 R CA -0.631 55.577 56.100 0.179 0.000 0.867 550 R CB 1.192 31.621 30.300 0.215 0.000 1.124 550 R HN 0.448 nan 8.270 nan 0.000 0.450 551 V N 3.526 123.454 119.914 0.023 0.000 2.577 551 V HA 0.559 4.678 4.120 -0.001 0.000 0.303 551 V C -1.238 174.865 176.094 0.015 0.000 1.042 551 V CA -0.636 61.677 62.300 0.022 0.000 0.872 551 V CB 2.036 33.864 31.823 0.007 0.000 0.998 551 V HN 0.531 nan 8.190 nan 0.000 0.423 552 V N 7.106 127.030 119.914 0.017 0.000 2.407 552 V HA 0.557 4.676 4.120 -0.001 0.000 0.278 552 V C -0.217 175.895 176.094 0.031 0.000 1.037 552 V CA -0.243 62.074 62.300 0.028 0.000 0.900 552 V CB 1.266 33.104 31.823 0.025 0.000 0.983 552 V HN 0.808 nan 8.190 nan 0.000 0.459 553 I N 5.529 126.128 120.570 0.048 0.000 2.382 553 I HA 0.428 4.598 4.170 -0.001 0.000 0.285 553 I C 0.268 176.404 176.117 0.031 0.000 1.007 553 I CA -0.185 61.133 61.300 0.030 0.000 1.142 553 I CB 1.214 39.223 38.000 0.016 0.000 1.289 553 I HN 0.532 nan 8.210 nan 0.000 0.453 554 K N 3.467 123.880 120.400 0.022 0.000 2.209 554 K HA 0.409 4.729 4.320 -0.001 0.000 0.238 554 K C 0.027 176.628 176.600 0.002 0.000 1.028 554 K CA -0.963 55.335 56.287 0.018 0.000 0.935 554 K CB 0.787 33.300 32.500 0.022 0.000 1.162 554 K HN 0.511 nan 8.250 nan 0.000 0.485 555 E N -0.108 120.093 120.200 0.002 0.000 2.452 555 E HA -0.037 4.313 4.350 -0.001 0.000 0.261 555 E C 0.609 177.198 176.600 -0.019 0.000 0.987 555 E CA 1.122 57.513 56.400 -0.016 0.000 0.926 555 E CB 0.058 29.765 29.700 0.011 0.000 0.934 555 E HN 0.688 nan 8.360 nan 0.000 0.452 556 G N 3.076 111.829 108.800 -0.078 0.000 2.267 556 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.257 556 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.257 556 G C 0.165 175.113 174.900 0.080 0.000 0.998 556 G CA 0.526 45.630 45.100 0.006 0.000 0.620 556 G HN 0.583 nan 8.290 nan 0.000 0.529 557 Q N 0.169 119.973 119.800 0.007 0.000 2.249 557 Q HA 0.650 4.990 4.340 -0.001 0.000 0.226 557 Q C -0.478 175.591 176.000 0.115 0.000 0.983 557 Q CA 0.102 55.947 55.803 0.070 0.000 0.930 557 Q CB 1.240 30.002 28.738 0.039 0.000 1.193 557 Q HN 0.204 nan 8.270 nan 0.000 0.508 558 T N 1.188 115.818 114.554 0.127 0.000 2.886 558 T HA 0.526 4.876 4.350 -0.001 0.000 0.292 558 T C -1.534 173.202 174.700 0.061 0.000 1.012 558 T CA -0.597 61.596 62.100 0.154 0.000 0.982 558 T CB 1.153 70.100 68.868 0.133 0.000 1.018 558 T HN 0.308 nan 8.240 nan 0.000 0.451 559 L N 3.805 125.073 121.223 0.074 0.000 2.362 559 L HA 0.763 5.102 4.340 -0.001 0.000 0.275 559 L C -1.837 175.067 176.870 0.058 0.000 0.998 559 L CA -0.641 54.199 54.840 -0.001 0.000 0.820 559 L CB 1.217 43.185 42.059 -0.153 0.000 1.270 559 L HN 0.599 nan 8.230 nan 0.000 0.415 560 L N 6.484 127.771 121.223 0.106 0.000 2.406 560 L HA 0.604 4.943 4.340 -0.001 0.000 0.272 560 L C -0.944 176.157 176.870 0.385 0.000 0.980 560 L CA -0.345 54.679 54.840 0.308 0.000 0.831 560 L CB 1.794 44.037 42.059 0.307 0.000 1.253 560 L HN 0.483 nan 8.230 nan 0.000 0.406 561 I N 4.417 125.136 120.570 0.249 0.000 2.436 561 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 561 I C -2.255 173.706 176.117 -0.260 0.000 1.010 561 I CA -1.941 59.322 61.300 -0.062 0.000 1.098 561 I CB 2.357 40.236 38.000 -0.202 0.000 1.266 561 I HN 0.322 nan 8.210 nan 0.000 0.434 562 P HA 0.189 nan 4.420 nan 0.000 0.277 562 P C -0.445 176.734 177.300 -0.202 0.000 1.271 562 P CA -0.477 62.072 63.100 -0.918 0.000 0.795 562 P CB 0.518 31.563 31.700 -1.092 0.000 1.101 563 A N -0.112 122.625 122.820 -0.137 0.000 2.587 563 A HA 0.361 4.681 4.320 -0.001 0.000 0.235 563 A C 1.460 179.135 177.584 0.152 0.000 1.044 563 A CA 1.065 53.109 52.037 0.011 0.000 0.754 563 A CB -1.814 17.163 19.000 -0.040 0.000 0.968 563 A HN 0.913 nan 8.150 nan 0.000 0.509 564 G N 0.861 109.778 108.800 0.196 0.000 2.195 564 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 564 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 564 G C -0.052 175.003 174.900 0.258 0.000 0.984 564 G CA 0.150 45.411 45.100 0.268 0.000 0.633 564 G HN 0.821 nan 8.290 nan 0.000 0.525 565 W N 1.205 122.573 121.300 0.113 0.000 2.303 565 W HA 0.618 5.279 4.660 0.001 0.000 0.318 565 W C 0.981 177.607 176.519 0.178 0.000 1.362 565 W CA -0.467 56.958 57.345 0.133 0.000 1.234 565 W CB 0.250 29.759 29.460 0.082 0.000 1.248 565 W HN 0.127 nan 8.180 nan 0.000 0.546 566 I N 6.591 127.312 120.570 0.251 0.000 2.471 566 I HA 0.094 4.263 4.170 -0.001 0.000 0.286 566 I C 0.459 176.758 176.117 0.304 0.000 1.079 566 I CA -0.028 61.285 61.300 0.021 0.000 1.398 566 I CB 0.172 38.066 38.000 -0.177 0.000 1.403 566 I HN 0.377 nan 8.210 nan 0.000 0.530 567 H N 4.878 123.958 119.070 0.017 0.000 2.974 567 H HA 0.823 5.379 4.556 -0.000 0.000 0.366 567 H C -1.635 173.531 175.328 -0.269 0.000 1.155 567 H CA -1.235 54.861 56.048 0.081 0.000 1.186 567 H CB 1.157 31.011 29.762 0.152 0.000 1.799 567 H HN 0.583 nan 8.280 nan 0.000 0.541 568 A N 1.806 124.361 122.820 -0.441 0.000 2.322 568 A HA 0.722 5.041 4.320 -0.001 0.000 0.327 568 A C -0.880 176.537 177.584 -0.280 0.000 1.134 568 A CA -0.710 50.939 52.037 -0.646 0.000 0.831 568 A CB 1.750 20.005 19.000 -1.242 0.000 1.288 568 A HN 0.436 nan 8.150 nan 0.000 0.472 569 V N 1.234 120.901 119.914 -0.411 0.000 2.612 569 V HA 0.409 4.529 4.120 -0.001 0.000 0.301 569 V C -0.980 175.015 176.094 -0.165 0.000 1.059 569 V CA -0.320 61.722 62.300 -0.430 0.000 0.886 569 V CB 1.322 32.679 31.823 -0.776 0.000 1.007 569 V HN 0.865 nan 8.190 nan 0.000 0.426 570 L N 4.241 125.573 121.223 0.181 0.000 2.322 570 L HA 0.769 5.109 4.340 -0.001 0.000 0.279 570 L C 0.276 177.218 176.870 0.121 0.000 1.036 570 L CA 0.615 55.639 54.840 0.306 0.000 0.807 570 L CB 2.090 44.527 42.059 0.631 0.000 1.226 570 L HN 0.723 nan 8.230 nan 0.000 0.433 571 T N 6.285 120.897 114.554 0.097 0.000 2.947 571 T HA 0.340 4.690 4.350 -0.001 0.000 0.337 571 T C -2.127 172.620 174.700 0.079 0.000 1.139 571 T CA -0.854 61.278 62.100 0.053 0.000 0.992 571 T CB 1.028 69.903 68.868 0.011 0.000 1.043 571 T HN 0.505 nan 8.240 nan 0.000 0.498 572 P HA 0.104 nan 4.420 nan 0.000 0.229 572 P C 0.113 177.438 177.300 0.042 0.000 1.160 572 P CA 0.355 63.498 63.100 0.072 0.000 0.777 572 P CB 0.462 32.200 31.700 0.064 0.000 0.814 573 V N -0.419 119.518 119.914 0.038 0.000 3.049 573 V HA 0.211 4.330 4.120 -0.001 0.000 0.309 573 V C -0.819 175.297 176.094 0.037 0.000 1.148 573 V CA -0.943 61.370 62.300 0.023 0.000 0.990 573 V CB 2.360 34.196 31.823 0.022 0.000 1.039 573 V HN -0.268 nan 8.190 nan 0.000 0.430 574 D N 2.240 122.651 120.400 0.020 0.000 2.583 574 D HA 0.269 4.908 4.640 -0.001 0.000 0.232 574 D C -0.161 176.248 176.300 0.181 0.000 1.128 574 D CA 0.928 54.983 54.000 0.092 0.000 0.859 574 D CB 0.634 41.387 40.800 -0.078 0.000 1.169 574 D HN 0.490 nan 8.370 nan 0.000 0.481 575 S N 1.096 116.932 115.700 0.227 0.000 2.549 575 S HA 0.630 5.099 4.470 -0.001 0.000 0.280 575 S C -1.069 173.545 174.600 0.024 0.000 1.109 575 S CA -0.754 57.508 58.200 0.102 0.000 0.905 575 S CB 1.935 65.153 63.200 0.029 0.000 1.081 575 S HN 0.321 nan 8.310 nan 0.000 0.477 576 L N 3.101 124.324 121.223 0.001 0.000 2.409 576 L HA 0.850 5.190 4.340 -0.001 0.000 0.272 576 L C -1.604 175.243 176.870 -0.037 0.000 0.980 576 L CA -0.334 54.465 54.840 -0.070 0.000 0.826 576 L CB 1.599 43.667 42.059 0.016 0.000 1.268 576 L HN 0.505 nan 8.230 nan 0.000 0.407 577 V N 4.745 124.574 119.914 -0.141 0.000 2.888 577 V HA 0.518 4.637 4.120 -0.001 0.000 0.309 577 V C -1.082 174.949 176.094 -0.105 0.000 1.114 577 V CA -0.545 61.737 62.300 -0.030 0.000 0.940 577 V CB 2.052 33.846 31.823 -0.047 0.000 1.021 577 V HN 0.516 nan 8.190 nan 0.000 0.426 578 F N 1.950 122.036 119.950 0.226 0.000 2.482 578 F HA 0.892 5.421 4.527 0.003 0.000 0.331 578 F C 0.747 176.710 175.800 0.271 0.000 1.115 578 F CA -0.004 58.176 58.000 0.300 0.000 0.955 578 F CB 2.306 41.489 39.000 0.305 0.000 1.136 578 F HN 0.700 nan 8.300 nan 0.000 0.452 579 G N 0.503 109.469 108.800 0.277 0.000 2.749 579 G HA2 0.722 4.682 3.960 -0.001 0.000 0.300 579 G HA3 0.722 4.682 3.960 -0.001 0.000 0.300 579 G C -1.223 173.331 174.900 -0.576 0.000 1.352 579 G CA -0.507 44.347 45.100 -0.411 0.000 0.789 579 G HN 0.968 nan 8.290 nan 0.000 0.509 580 G N -0.954 107.305 108.800 -0.902 0.000 2.411 580 G HA2 0.480 4.439 3.960 -0.001 0.000 0.295 580 G HA3 0.480 4.439 3.960 -0.001 0.000 0.295 580 G C -1.898 173.051 174.900 0.082 0.000 1.542 580 G CA -0.878 44.112 45.100 -0.183 0.000 0.814 580 G HN 0.672 nan 8.290 nan 0.000 0.557 581 N N -0.756 118.134 118.700 0.316 0.000 2.466 581 N HA 0.866 5.606 4.740 -0.001 0.000 0.294 581 N C -0.724 175.133 175.510 0.579 0.000 1.129 581 N CA -0.418 52.891 53.050 0.432 0.000 0.931 581 N CB 1.690 40.522 38.487 0.576 0.000 1.193 581 N HN 0.656 nan 8.380 nan 0.000 0.500 582 F N -1.587 118.575 119.950 0.353 0.000 2.678 582 F HA 0.608 5.135 4.527 0.001 0.000 0.308 582 F C -1.915 174.072 175.800 0.311 0.000 1.118 582 F CA -1.292 56.899 58.000 0.319 0.000 0.959 582 F CB 1.059 40.192 39.000 0.221 0.000 1.305 582 F HN 0.084 nan 8.300 nan 0.000 0.443 583 L N 2.308 123.710 121.223 0.298 0.000 2.331 583 L HA 0.752 5.091 4.340 -0.001 0.000 0.275 583 L C -0.847 176.196 176.870 0.288 0.000 1.022 583 L CA -0.851 54.057 54.840 0.113 0.000 0.812 583 L CB 1.997 43.962 42.059 -0.157 0.000 1.257 583 L HN 0.975 nan 8.230 nan 0.000 0.435 584 H N -0.293 118.832 119.070 0.092 0.000 3.012 584 H HA 0.364 4.921 4.556 0.000 0.000 0.367 584 H C -0.066 175.286 175.328 0.040 0.000 1.211 584 H CA -1.044 55.080 56.048 0.127 0.000 1.139 584 H CB 1.125 31.091 29.762 0.340 0.000 1.838 584 H HN 0.213 nan 8.280 nan 0.000 0.550 585 L N 1.899 123.156 121.223 0.056 0.000 2.079 585 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 585 L C 2.459 179.334 176.870 0.008 0.000 1.081 585 L CA 2.356 57.185 54.840 -0.018 0.000 0.752 585 L CB -1.059 41.032 42.059 0.052 0.000 0.896 585 L HN 1.085 nan 8.230 nan 0.000 0.433 586 G N -1.528 107.365 108.800 0.154 0.000 2.509 586 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 586 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 586 G C 1.202 176.112 174.900 0.017 0.000 1.124 586 G CA 0.440 45.647 45.100 0.178 0.000 0.776 586 G HN 0.378 nan 8.290 nan 0.000 0.547 587 N N -0.418 118.094 118.700 -0.312 0.000 2.282 587 N HA 0.167 4.907 4.740 -0.001 0.000 0.240 587 N C 1.443 176.828 175.510 -0.208 0.000 1.182 587 N CA -0.416 52.461 53.050 -0.288 0.000 0.874 587 N CB 0.669 38.869 38.487 -0.478 0.000 1.126 587 N HN 0.133 nan 8.380 nan 0.000 0.516 588 L N 1.272 122.397 121.223 -0.163 0.000 1.990 588 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 588 L C 1.791 178.615 176.870 -0.076 0.000 1.072 588 L CA 1.994 56.765 54.840 -0.115 0.000 0.755 588 L CB -0.200 41.794 42.059 -0.107 0.000 0.889 588 L HN 0.215 nan 8.230 nan 0.000 0.432 589 E N -1.387 118.773 120.200 -0.065 0.000 2.038 589 E HA -0.318 4.032 4.350 -0.001 0.000 0.195 589 E C 2.133 178.714 176.600 -0.032 0.000 1.000 589 E CA 1.711 58.084 56.400 -0.046 0.000 0.803 589 E CB -0.360 29.317 29.700 -0.038 0.000 0.750 589 E HN 0.416 nan 8.360 nan 0.000 0.448 590 M N 1.225 120.806 119.600 -0.032 0.000 2.108 590 M HA -0.235 4.245 4.480 -0.001 0.000 0.261 590 M C 1.943 178.260 176.300 0.028 0.000 1.066 590 M CA 1.785 57.083 55.300 -0.002 0.000 1.107 590 M CB -0.140 32.452 32.600 -0.014 0.000 1.356 590 M HN -0.005 nan 8.290 nan 0.000 0.406 591 Q N -1.018 118.781 119.800 -0.001 0.000 2.077 591 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 591 Q C 1.978 178.013 176.000 0.059 0.000 0.989 591 Q CA 2.033 57.861 55.803 0.042 0.000 0.853 591 Q CB -0.268 28.501 28.738 0.051 0.000 0.907 591 Q HN 0.451 nan 8.270 nan 0.000 0.418 592 M N -0.012 119.592 119.600 0.007 0.000 2.132 592 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 592 M C 1.932 177.996 176.300 -0.394 0.000 1.065 592 M CA 1.582 56.813 55.300 -0.116 0.000 1.122 592 M CB -0.893 31.638 32.600 -0.115 0.000 1.365 592 M HN 0.150 nan 8.290 nan 0.000 0.411 593 R N -0.442 119.973 120.500 -0.141 0.000 2.103 593 R HA -0.118 4.221 4.340 -0.001 0.000 0.242 593 R C 2.234 178.590 176.300 0.093 0.000 1.142 593 R CA 1.379 57.496 56.100 0.029 0.000 0.960 593 R CB -0.676 29.724 30.300 0.167 0.000 0.858 593 R HN 0.229 nan 8.270 nan 0.000 0.439 594 V N -0.075 119.889 119.914 0.082 0.000 2.358 594 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 594 V C 1.922 178.005 176.094 -0.018 0.000 1.047 594 V CA 1.475 63.779 62.300 0.008 0.000 1.035 594 V CB -0.662 31.172 31.823 0.020 0.000 0.658 594 V HN 0.273 nan 8.190 nan 0.000 0.452 595 Y N 1.259 121.421 120.300 -0.231 0.000 2.165 595 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 595 Y C 2.740 178.583 175.900 -0.096 0.000 1.155 595 Y CA 1.904 59.829 58.100 -0.292 0.000 1.164 595 Y CB -0.574 37.677 38.460 -0.349 0.000 0.978 595 Y HN 0.405 nan 8.280 nan 0.000 0.513 596 H N -1.041 118.008 119.070 -0.036 0.000 2.389 596 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 596 H C 2.266 177.531 175.328 -0.106 0.000 1.081 596 H CA 1.449 57.434 56.048 -0.105 0.000 1.345 596 H CB -0.908 28.858 29.762 0.007 0.000 1.393 596 H HN 0.405 nan 8.280 nan 0.000 0.520 597 L N 1.444 122.698 121.223 0.051 0.000 2.046 597 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 597 L C 2.046 178.889 176.870 -0.045 0.000 1.077 597 L CA 1.656 56.485 54.840 -0.019 0.000 0.747 597 L CB -0.466 41.507 42.059 -0.142 0.000 0.896 597 L HN 0.137 nan 8.230 nan 0.000 0.432 598 E N -0.435 119.736 120.200 -0.049 0.000 2.031 598 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 598 E C 1.925 178.469 176.600 -0.094 0.000 0.994 598 E CA 1.373 57.775 56.400 0.003 0.000 0.800 598 E CB -0.229 29.516 29.700 0.076 0.000 0.752 598 E HN 0.537 nan 8.360 nan 0.000 0.447 599 N N 0.717 119.278 118.700 -0.231 0.000 2.149 599 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 599 N C 1.653 177.068 175.510 -0.158 0.000 1.019 599 N CA 1.352 54.236 53.050 -0.276 0.000 0.857 599 N CB -0.405 37.858 38.487 -0.373 0.000 0.997 599 N HN 0.156 nan 8.380 nan 0.000 0.426 600 A N 1.259 124.015 122.820 -0.105 0.000 1.873 600 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 600 A C 2.346 179.892 177.584 -0.064 0.000 1.186 600 A CA 0.893 52.887 52.037 -0.072 0.000 0.616 600 A CB -0.668 18.307 19.000 -0.043 0.000 0.823 600 A HN 0.207 nan 8.150 nan 0.000 0.442 601 I N -1.023 119.514 120.570 -0.056 0.000 2.208 601 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 601 I C 2.726 178.824 176.117 -0.033 0.000 1.097 601 I CA 1.630 62.900 61.300 -0.050 0.000 1.363 601 I CB -0.377 37.597 38.000 -0.044 0.000 1.051 601 I HN 0.354 nan 8.210 nan 0.000 0.413 602 R N 1.437 121.920 120.500 -0.028 0.000 2.105 602 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 602 R C 2.144 178.415 176.300 -0.049 0.000 1.135 602 R CA 1.420 57.504 56.100 -0.028 0.000 0.967 602 R CB -0.024 30.204 30.300 -0.120 0.000 0.861 602 R HN 0.311 nan 8.270 nan 0.000 0.442 603 K N -0.395 119.965 120.400 -0.067 0.000 2.365 603 K HA -0.153 4.167 4.320 -0.001 0.000 0.199 603 K C 1.672 178.245 176.600 -0.045 0.000 1.045 603 K CA 1.128 57.380 56.287 -0.058 0.000 0.962 603 K CB 0.142 32.604 32.500 -0.064 0.000 0.759 603 K HN 0.272 nan 8.250 nan 0.000 0.469 604 E N 0.701 120.874 120.200 -0.044 0.000 2.094 604 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 604 E C 0.374 176.951 176.600 -0.040 0.000 0.950 604 E CA 0.079 56.453 56.400 -0.043 0.000 0.842 604 E CB 0.383 30.052 29.700 -0.051 0.000 0.816 604 E HN 0.214 nan 8.360 nan 0.000 0.465 605 I N 0.102 120.648 120.570 -0.040 0.000 2.304 605 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 605 I C -0.165 175.941 176.117 -0.020 0.000 1.018 605 I CA -0.728 60.549 61.300 -0.037 0.000 1.260 605 I CB 1.293 39.262 38.000 -0.052 0.000 1.390 605 I HN -0.098 nan 8.210 nan 0.000 0.475 606 R N 4.963 125.452 120.500 -0.018 0.000 2.605 606 R HA 0.247 4.586 4.340 -0.001 0.000 0.271 606 R C -0.634 175.664 176.300 -0.004 0.000 1.418 606 R CA 0.246 56.342 56.100 -0.008 0.000 1.102 606 R CB -0.033 30.261 30.300 -0.009 0.000 1.131 606 R HN 0.826 nan 8.270 nan 0.000 0.554 607 S N 2.806 118.512 115.700 0.010 0.000 2.240 607 S HA 0.057 4.526 4.470 -0.001 0.000 0.234 607 S C -0.682 173.944 174.600 0.043 0.000 0.850 607 S CA -0.723 57.483 58.200 0.010 0.000 1.015 607 S CB 0.612 63.800 63.200 -0.019 0.000 1.268 607 S HN 0.619 nan 8.310 nan 0.000 0.384 608 E N 2.325 122.568 120.200 0.072 0.000 2.365 608 E HA 0.065 4.414 4.350 -0.001 0.000 0.188 608 E C 0.953 177.603 176.600 0.083 0.000 1.102 608 E CA 0.040 56.527 56.400 0.145 0.000 0.927 608 E CB 0.004 29.806 29.700 0.170 0.000 1.073 608 E HN 0.750 nan 8.360 nan 0.000 0.467 609 E N 0.687 120.893 120.200 0.009 0.000 2.409 609 E HA -0.072 4.277 4.350 -0.001 0.000 0.198 609 E C 0.259 176.811 176.600 -0.081 0.000 1.024 609 E CA 0.591 56.963 56.400 -0.048 0.000 0.861 609 E CB 0.173 29.820 29.700 -0.088 0.000 0.788 609 E HN 0.194 nan 8.360 nan 0.000 0.521 610 K N 0.521 120.861 120.400 -0.100 0.000 2.168 610 K HA 0.187 4.506 4.320 -0.001 0.000 0.258 610 K C -0.468 176.008 176.600 -0.207 0.000 1.010 610 K CA -0.358 55.792 56.287 -0.230 0.000 0.929 610 K CB 0.675 32.941 32.500 -0.389 0.000 0.998 610 K HN -0.136 nan 8.250 nan 0.000 0.479 611 F N 2.037 121.752 119.950 -0.392 0.000 2.469 611 F HA 0.348 4.874 4.527 -0.001 0.000 0.332 611 F C -1.057 174.648 175.800 -0.158 0.000 1.103 611 F CA -1.001 56.886 58.000 -0.189 0.000 0.979 611 F CB 0.673 39.679 39.000 0.010 0.000 1.137 611 F HN 0.355 nan 8.300 nan 0.000 0.463 612 Y N 4.121 124.216 120.300 -0.341 0.000 2.534 612 Y HA 0.362 4.911 4.550 -0.001 0.000 0.329 612 Y C -0.408 175.065 175.900 -0.712 0.000 1.154 612 Y CA -1.214 56.743 58.100 -0.238 0.000 1.192 612 Y CB 0.777 39.158 38.460 -0.132 0.000 1.275 612 Y HN 0.517 nan 8.280 nan 0.000 0.491 613 F N 4.540 124.162 119.950 -0.546 0.000 2.571 613 F HA 0.164 4.690 4.527 -0.001 0.000 0.390 613 F C -2.083 173.431 175.800 -0.477 0.000 1.043 613 F CA -1.800 55.675 58.000 -0.874 0.000 1.164 613 F CB 0.296 39.056 39.000 -0.400 0.000 1.049 613 F HN 0.215 nan 8.300 nan 0.000 0.552 614 P HA -0.018 nan 4.420 nan 0.000 0.263 614 P C -0.594 176.732 177.300 0.044 0.000 1.195 614 P CA 0.396 63.338 63.100 -0.262 0.000 0.762 614 P CB 0.326 31.857 31.700 -0.282 0.000 0.799 615 N N 1.262 120.023 118.700 0.102 0.000 2.721 615 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 615 N C 0.487 176.152 175.510 0.258 0.000 1.072 615 N CA 0.439 53.589 53.050 0.167 0.000 0.710 615 N CB -1.883 36.688 38.487 0.140 0.000 0.993 615 N HN 0.418 nan 8.380 nan 0.000 0.547 616 F N 1.073 121.091 119.950 0.113 0.000 2.065 616 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 616 F C 2.123 177.967 175.800 0.072 0.000 1.112 616 F CA 2.209 60.224 58.000 0.025 0.000 1.212 616 F CB 0.051 38.910 39.000 -0.236 0.000 0.975 616 F HN 0.237 nan 8.300 nan 0.000 0.476 617 E N -0.147 120.070 120.200 0.028 0.000 2.047 617 E HA -0.226 4.124 4.350 -0.001 0.000 0.191 617 E C 2.127 178.958 176.600 0.384 0.000 0.987 617 E CA 1.226 57.596 56.400 -0.050 0.000 0.799 617 E CB -0.550 28.984 29.700 -0.276 0.000 0.752 617 E HN 0.366 nan 8.360 nan 0.000 0.449 618 L N 1.660 123.099 121.223 0.360 0.000 2.021 618 L HA -0.216 4.123 4.340 -0.001 0.000 0.215 618 L C 2.273 179.372 176.870 0.381 0.000 1.074 618 L CA 1.488 56.572 54.840 0.407 0.000 0.760 618 L CB -0.562 41.666 42.059 0.282 0.000 0.889 618 L HN 0.181 nan 8.230 nan 0.000 0.433 619 L N -1.522 119.869 121.223 0.280 0.000 2.079 619 L HA -0.302 4.038 4.340 -0.001 0.000 0.210 619 L C 2.352 179.236 176.870 0.023 0.000 1.081 619 L CA 1.751 56.701 54.840 0.184 0.000 0.752 619 L CB -0.397 41.684 42.059 0.036 0.000 0.896 619 L HN 0.434 nan 8.230 nan 0.000 0.433 620 H N -2.027 117.034 119.070 -0.014 0.000 2.403 620 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 620 H C 1.690 176.994 175.328 -0.041 0.000 1.059 620 H CA 2.149 58.137 56.048 -0.100 0.000 1.363 620 H CB -0.347 29.276 29.762 -0.232 0.000 1.410 620 H HN 0.432 nan 8.280 nan 0.000 0.528 621 W N 0.170 121.613 121.300 0.239 0.000 2.338 621 W HA -0.197 4.463 4.660 -0.001 0.000 0.304 621 W C 2.008 178.573 176.519 0.076 0.000 1.212 621 W CA 0.648 58.086 57.345 0.155 0.000 1.264 621 W CB -0.098 29.458 29.460 0.160 0.000 1.142 621 W HN 0.154 nan 8.180 nan 0.000 0.512 622 M N -1.661 118.104 119.600 0.276 0.000 2.200 622 M HA -0.160 4.320 4.480 -0.001 0.000 0.265 622 M C 1.850 178.152 176.300 0.003 0.000 1.066 622 M CA 1.334 56.686 55.300 0.086 0.000 1.127 622 M CB -1.808 30.792 32.600 0.000 0.000 1.379 622 M HN 0.135 nan 8.290 nan 0.000 0.420 623 Y N 0.733 120.990 120.300 -0.071 0.000 2.200 623 Y HA -0.258 4.291 4.550 -0.001 0.000 0.290 623 Y C 2.623 178.470 175.900 -0.087 0.000 1.137 623 Y CA 1.893 59.925 58.100 -0.113 0.000 1.163 623 Y CB -0.156 38.203 38.460 -0.169 0.000 0.988 623 Y HN 0.155 nan 8.280 nan 0.000 0.518 624 M N 0.412 120.068 119.600 0.094 0.000 2.067 624 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 624 M C 2.330 178.622 176.300 -0.014 0.000 1.069 624 M CA 1.851 57.166 55.300 0.025 0.000 1.117 624 M CB -0.661 31.922 32.600 -0.029 0.000 1.334 624 M HN 0.132 nan 8.290 nan 0.000 0.407 625 R N -0.325 120.186 120.500 0.017 0.000 2.070 625 R HA -0.139 4.200 4.340 -0.001 0.000 0.233 625 R C 1.609 177.848 176.300 -0.101 0.000 1.137 625 R CA 1.982 58.077 56.100 -0.009 0.000 0.945 625 R CB -0.488 29.831 30.300 0.033 0.000 0.845 625 R HN 0.466 nan 8.270 nan 0.000 0.430 626 N N -0.430 118.166 118.700 -0.174 0.000 2.333 626 N HA -0.055 4.685 4.740 -0.001 0.000 0.178 626 N C 1.589 176.931 175.510 -0.280 0.000 1.018 626 N CA 0.898 53.795 53.050 -0.255 0.000 0.882 626 N CB 0.179 38.468 38.487 -0.330 0.000 0.984 626 N HN 0.067 nan 8.380 nan 0.000 0.434 627 V N -0.172 119.528 119.914 -0.357 0.000 2.735 627 V HA 0.095 4.215 4.120 -0.001 0.000 0.234 627 V C 1.906 177.864 176.094 -0.226 0.000 1.121 627 V CA 0.276 62.338 62.300 -0.396 0.000 1.160 627 V CB -0.304 31.027 31.823 -0.819 0.000 0.908 627 V HN 0.016 nan 8.190 nan 0.000 0.495 628 L N -0.010 121.106 121.223 -0.178 0.000 2.027 628 L HA -0.055 4.285 4.340 -0.001 0.000 0.206 628 L C 2.257 179.117 176.870 -0.017 0.000 1.074 628 L CA 1.677 56.493 54.840 -0.041 0.000 0.745 628 L CB -0.999 41.073 42.059 0.021 0.000 0.898 628 L HN 0.214 nan 8.230 nan 0.000 0.433 629 L N -0.757 120.449 121.223 -0.028 0.000 2.127 629 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 629 L C 2.557 179.419 176.870 -0.012 0.000 1.089 629 L CA 1.416 56.252 54.840 -0.006 0.000 0.757 629 L CB -0.195 41.859 42.059 -0.007 0.000 0.899 629 L HN 0.411 nan 8.230 nan 0.000 0.434 630 E N -0.068 120.105 120.200 -0.044 0.000 2.072 630 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 630 E C 2.104 178.689 176.600 -0.025 0.000 0.985 630 E CA 0.813 57.186 56.400 -0.045 0.000 0.801 630 E CB 0.037 29.690 29.700 -0.079 0.000 0.750 630 E HN 0.488 nan 8.360 nan 0.000 0.452 631 K N 0.688 121.076 120.400 -0.020 0.000 2.057 631 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 631 K C 2.354 178.970 176.600 0.027 0.000 1.049 631 K CA 0.848 57.138 56.287 0.004 0.000 0.931 631 K CB -0.391 32.121 32.500 0.020 0.000 0.714 631 K HN 0.210 nan 8.250 nan 0.000 0.440 632 I N 1.111 121.713 120.570 0.053 0.000 2.179 632 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 632 I C 2.330 178.468 176.117 0.035 0.000 1.088 632 I CA 1.283 62.630 61.300 0.078 0.000 1.357 632 I CB -0.803 37.281 38.000 0.140 0.000 1.051 632 I HN 0.124 nan 8.210 nan 0.000 0.409 633 T N 0.471 115.039 114.554 0.023 0.000 2.652 633 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 633 T C 1.778 176.477 174.700 -0.003 0.000 1.039 633 T CA 1.649 63.755 62.100 0.009 0.000 1.153 633 T CB -0.300 68.570 68.868 0.002 0.000 0.863 633 T HN 0.419 nan 8.240 nan 0.000 0.428 634 E N 0.848 121.044 120.200 -0.007 0.000 2.077 634 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 634 E C 2.546 179.137 176.600 -0.016 0.000 0.989 634 E CA 0.966 57.358 56.400 -0.012 0.000 0.800 634 E CB -0.212 29.479 29.700 -0.014 0.000 0.746 634 E HN 0.478 nan 8.360 nan 0.000 0.452 635 A N 1.770 124.580 122.820 -0.016 0.000 1.898 635 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 635 A C 1.865 179.424 177.584 -0.043 0.000 1.181 635 A CA 1.355 53.373 52.037 -0.032 0.000 0.620 635 A CB -0.419 18.558 19.000 -0.039 0.000 0.819 635 A HN 0.127 nan 8.150 nan 0.000 0.442 636 N N 0.030 118.710 118.700 -0.035 0.000 2.149 636 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 636 N C 1.828 177.321 175.510 -0.028 0.000 1.019 636 N CA 1.589 54.618 53.050 -0.036 0.000 0.857 636 N CB -0.448 38.027 38.487 -0.020 0.000 0.997 636 N HN 0.679 nan 8.380 nan 0.000 0.426 637 Q N 0.091 119.879 119.800 -0.021 0.000 2.167 637 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 637 Q C 1.236 177.223 176.000 -0.021 0.000 0.970 637 Q CA 0.876 56.668 55.803 -0.017 0.000 0.855 637 Q CB 0.031 28.761 28.738 -0.013 0.000 0.911 637 Q HN 0.275 nan 8.270 nan 0.000 0.438 638 E N -0.483 119.701 120.200 -0.025 0.000 2.481 638 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 638 E C 0.631 177.211 176.600 -0.033 0.000 1.047 638 E CA 0.570 56.954 56.400 -0.027 0.000 0.867 638 E CB 0.074 29.758 29.700 -0.028 0.000 0.858 638 E HN 0.411 nan 8.360 nan 0.000 0.513 639 G N 0.460 109.237 108.800 -0.039 0.000 2.225 639 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.267 639 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.267 639 G C 0.035 174.899 174.900 -0.059 0.000 1.024 639 G CA 0.594 45.666 45.100 -0.047 0.000 0.784 639 G HN 0.256 nan 8.290 nan 0.000 0.507 640 S N 0.146 115.806 115.700 -0.066 0.000 2.537 640 S HA 0.416 4.886 4.470 -0.001 0.000 0.275 640 S C 0.061 174.590 174.600 -0.119 0.000 1.272 640 S CA -0.464 57.690 58.200 -0.077 0.000 1.050 640 S CB 1.790 64.952 63.200 -0.063 0.000 0.961 640 S HN 0.396 nan 8.310 nan 0.000 0.496 641 D N 2.230 122.555 120.400 -0.126 0.000 2.339 641 D HA 0.132 4.771 4.640 -0.001 0.000 0.256 641 D C 0.782 176.968 176.300 -0.189 0.000 1.214 641 D CA -0.059 53.832 54.000 -0.183 0.000 0.877 641 D CB 0.561 41.274 40.800 -0.145 0.000 1.111 641 D HN 0.461 nan 8.370 nan 0.000 0.478 642 M N 3.015 122.443 119.600 -0.287 0.000 2.374 642 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 642 M C 1.659 177.879 176.300 -0.134 0.000 1.067 642 M CA 0.866 56.042 55.300 -0.206 0.000 1.103 642 M CB 0.113 32.569 32.600 -0.239 0.000 1.402 642 M HN 0.259 nan 8.290 nan 0.000 0.444 643 R N 0.359 120.748 120.500 -0.185 0.000 2.241 643 R HA -0.105 4.234 4.340 -0.001 0.000 0.224 643 R C 1.718 178.002 176.300 -0.027 0.000 1.101 643 R CA 0.970 57.033 56.100 -0.062 0.000 0.995 643 R CB -0.352 29.913 30.300 -0.058 0.000 0.870 643 R HN 0.510 nan 8.270 nan 0.000 0.463 644 E N 0.086 120.257 120.200 -0.048 0.000 2.028 644 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 644 E C 1.532 178.125 176.600 -0.012 0.000 0.984 644 E CA 0.823 57.206 56.400 -0.029 0.000 0.800 644 E CB 0.162 29.838 29.700 -0.040 0.000 0.758 644 E HN 0.253 nan 8.360 nan 0.000 0.448 645 Q N -0.375 119.418 119.800 -0.011 0.000 2.280 645 Q HA 0.123 4.463 4.340 -0.001 0.000 0.244 645 Q C 0.198 176.209 176.000 0.019 0.000 0.847 645 Q CA 0.387 56.191 55.803 0.002 0.000 0.945 645 Q CB 1.139 29.875 28.738 -0.004 0.000 1.115 645 Q HN 0.273 nan 8.270 nan 0.000 0.513 646 E N 0.444 120.660 120.200 0.027 0.000 3.385 646 E HA 0.162 4.512 4.350 -0.001 0.000 0.206 646 E C 0.672 177.337 176.600 0.109 0.000 0.997 646 E CA -0.140 56.296 56.400 0.061 0.000 1.278 646 E CB 0.726 30.461 29.700 0.059 0.000 1.165 646 E HN 0.058 nan 8.360 nan 0.000 0.452 647 K N 1.684 122.144 120.400 0.100 0.000 2.097 647 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 647 K C 1.768 178.477 176.600 0.180 0.000 1.049 647 K CA 2.052 58.434 56.287 0.158 0.000 0.933 647 K CB 0.011 32.579 32.500 0.113 0.000 0.717 647 K HN 0.306 nan 8.250 nan 0.000 0.442 648 N N 0.322 119.094 118.700 0.121 0.000 2.104 648 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 648 N C 1.642 177.218 175.510 0.111 0.000 1.024 648 N CA 1.218 54.329 53.050 0.102 0.000 0.853 648 N CB -0.207 38.332 38.487 0.087 0.000 1.008 648 N HN 0.034 nan 8.380 nan 0.000 0.424 649 I N 0.404 121.054 120.570 0.134 0.000 2.226 649 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 649 I C 2.240 178.456 176.117 0.165 0.000 1.100 649 I CA 1.124 62.507 61.300 0.138 0.000 1.374 649 I CB -1.581 36.498 38.000 0.133 0.000 1.057 649 I HN 0.540 nan 8.210 nan 0.000 0.413 650 W N 2.410 123.717 121.300 0.012 0.000 2.381 650 W HA -0.257 4.402 4.660 -0.001 0.000 0.301 650 W C 2.537 179.056 176.519 -0.001 0.000 1.205 650 W CA 2.334 59.680 57.345 0.002 0.000 1.285 650 W CB -0.151 29.308 29.460 -0.001 0.000 1.133 650 W HN 0.315 nan 8.180 nan 0.000 0.521 651 T N -0.949 113.550 114.554 -0.092 0.000 2.812 651 T HA -0.041 4.308 4.350 -0.001 0.000 0.264 651 T C 2.097 176.674 174.700 -0.205 0.000 1.042 651 T CA 1.618 63.582 62.100 -0.227 0.000 1.140 651 T CB -0.861 67.974 68.868 -0.055 0.000 0.870 651 T HN 0.085 nan 8.240 nan 0.000 0.445 652 A N 1.725 124.485 122.820 -0.100 0.000 1.940 652 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 652 A C 2.719 180.218 177.584 -0.141 0.000 1.176 652 A CA 2.145 54.129 52.037 -0.089 0.000 0.631 652 A CB -1.230 17.761 19.000 -0.014 0.000 0.814 652 A HN 0.558 nan 8.150 nan 0.000 0.446 653 S N -0.421 115.179 115.700 -0.166 0.000 2.356 653 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 653 S C 2.132 176.546 174.600 -0.310 0.000 1.032 653 S CA 1.694 59.774 58.200 -0.199 0.000 1.005 653 S CB -0.340 62.761 63.200 -0.165 0.000 0.867 653 S HN 0.731 nan 8.310 nan 0.000 0.449 654 Q N 0.405 119.924 119.800 -0.469 0.000 2.050 654 Q HA -0.002 4.338 4.340 -0.001 0.000 0.202 654 Q C 2.180 178.005 176.000 -0.292 0.000 0.980 654 Q CA 1.246 56.783 55.803 -0.444 0.000 0.840 654 Q CB -0.332 28.072 28.738 -0.558 0.000 0.898 654 Q HN 0.508 nan 8.270 nan 0.000 0.424 655 I N 0.209 120.627 120.570 -0.252 0.000 2.226 655 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 655 I C 2.511 178.495 176.117 -0.222 0.000 1.100 655 I CA 1.119 62.301 61.300 -0.195 0.000 1.374 655 I CB -0.194 37.715 38.000 -0.152 0.000 1.057 655 I HN 0.328 nan 8.210 nan 0.000 0.413 656 M N 0.699 120.160 119.600 -0.232 0.000 2.123 656 M HA -0.223 4.257 4.480 -0.001 0.000 0.263 656 M C 2.424 178.500 176.300 -0.375 0.000 1.069 656 M CA 1.712 56.841 55.300 -0.285 0.000 1.133 656 M CB -0.139 32.336 32.600 -0.209 0.000 1.356 656 M HN 0.034 nan 8.290 nan 0.000 0.415 657 K N 0.262 120.479 120.400 -0.305 0.000 2.074 657 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 657 K C 1.725 178.145 176.600 -0.300 0.000 1.048 657 K CA 1.693 57.803 56.287 -0.294 0.000 0.926 657 K CB -0.225 32.146 32.500 -0.216 0.000 0.713 657 K HN 0.426 nan 8.250 nan 0.000 0.444 658 A N 1.047 123.711 122.820 -0.260 0.000 1.902 658 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 658 A C 1.980 179.406 177.584 -0.264 0.000 1.181 658 A CA 1.940 53.850 52.037 -0.212 0.000 0.623 658 A CB -0.562 18.341 19.000 -0.162 0.000 0.818 658 A HN 0.545 nan 8.150 nan 0.000 0.443 659 E N -0.201 119.779 120.200 -0.366 0.000 2.072 659 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 659 E C 1.945 177.972 176.600 -0.956 0.000 0.985 659 E CA 1.715 57.801 56.400 -0.523 0.000 0.801 659 E CB -0.358 29.016 29.700 -0.542 0.000 0.750 659 E HN 0.621 nan 8.360 nan 0.000 0.452 660 M N 0.241 119.231 119.600 -1.016 0.000 2.213 660 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 660 M C 1.970 178.056 176.300 -0.357 0.000 1.062 660 M CA 1.162 55.871 55.300 -0.985 0.000 1.105 660 M CB -0.101 31.885 32.600 -1.022 0.000 1.385 660 M HN 0.027 nan 8.290 nan 0.000 0.417 661 E N 0.306 120.357 120.200 -0.249 0.000 2.097 661 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 661 E C 1.974 178.569 176.600 -0.008 0.000 1.000 661 E CA 1.339 57.695 56.400 -0.072 0.000 0.804 661 E CB -0.414 29.239 29.700 -0.078 0.000 0.740 661 E HN 0.506 nan 8.360 nan 0.000 0.454 662 R N -0.171 120.291 120.500 -0.064 0.000 2.092 662 R HA -0.133 4.206 4.340 -0.001 0.000 0.231 662 R C 2.119 178.555 176.300 0.227 0.000 1.119 662 R CA 1.398 57.525 56.100 0.044 0.000 0.970 662 R CB -0.117 30.193 30.300 0.016 0.000 0.864 662 R HN 0.158 nan 8.270 nan 0.000 0.440 663 W N 0.038 121.399 121.300 0.102 0.000 2.388 663 W HA -0.067 4.592 4.660 -0.001 0.000 0.294 663 W C 1.994 178.635 176.519 0.202 0.000 1.212 663 W CA 0.206 57.653 57.345 0.170 0.000 1.271 663 W CB -0.809 28.795 29.460 0.240 0.000 1.126 663 W HN 0.132 nan 8.180 nan 0.000 0.535 664 M N 0.133 119.996 119.600 0.439 0.000 2.117 664 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 664 M C 1.484 177.908 176.300 0.206 0.000 1.065 664 M CA 1.899 57.404 55.300 0.342 0.000 1.114 664 M CB -1.242 31.545 32.600 0.313 0.000 1.361 664 M HN -0.025 nan 8.290 nan 0.000 0.408 665 D N -0.361 120.138 120.400 0.165 0.000 2.183 665 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 665 D C 2.124 178.487 176.300 0.106 0.000 0.969 665 D CA 0.912 54.977 54.000 0.109 0.000 0.842 665 D CB 0.066 40.913 40.800 0.078 0.000 0.957 665 D HN 0.187 nan 8.370 nan 0.000 0.484 666 R N 0.395 120.980 120.500 0.141 0.000 2.066 666 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 666 R C 2.143 178.502 176.300 0.099 0.000 1.131 666 R CA 1.569 57.739 56.100 0.116 0.000 0.955 666 R CB -0.184 30.205 30.300 0.148 0.000 0.851 666 R HN 0.242 nan 8.270 nan 0.000 0.432 667 E N 0.350 120.628 120.200 0.130 0.000 2.106 667 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 667 E C 2.055 178.694 176.600 0.064 0.000 0.984 667 E CA 0.943 57.400 56.400 0.095 0.000 0.806 667 E CB -0.036 29.733 29.700 0.114 0.000 0.750 667 E HN 0.380 nan 8.360 nan 0.000 0.458 668 L N 0.117 121.382 121.223 0.071 0.000 2.141 668 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 668 L C 2.679 179.571 176.870 0.037 0.000 1.094 668 L CA 1.003 55.872 54.840 0.049 0.000 0.763 668 L CB -0.244 41.847 42.059 0.053 0.000 0.908 668 L HN 0.101 nan 8.230 nan 0.000 0.437 669 R N -0.008 120.516 120.500 0.040 0.000 2.066 669 R HA 0.040 4.380 4.340 -0.001 0.000 0.224 669 R C 1.766 178.080 176.300 0.023 0.000 1.122 669 R CA 0.970 57.087 56.100 0.029 0.000 0.974 669 R CB -0.030 30.287 30.300 0.029 0.000 0.871 669 R HN 0.311 nan 8.270 nan 0.000 0.435 670 L N -0.360 120.878 121.223 0.025 0.000 2.693 670 L HA 0.365 4.705 4.340 -0.001 0.000 0.235 670 L C 0.612 177.491 176.870 0.015 0.000 1.127 670 L CA -0.087 54.763 54.840 0.016 0.000 0.914 670 L CB 0.288 42.355 42.059 0.013 0.000 1.193 670 L HN 0.299 nan 8.230 nan 0.000 0.502 671 G N 1.212 110.024 108.800 0.020 0.000 2.814 671 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.677 671 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.677 671 G C -2.757 172.153 174.900 0.016 0.000 1.429 671 G CA -1.134 43.976 45.100 0.015 0.000 0.868 671 G HN 0.016 nan 8.290 nan 0.000 0.553 672 P HA 0.316 nan 4.420 nan 0.000 0.269 672 P C 0.322 177.625 177.300 0.005 0.000 1.217 672 P CA 0.047 63.151 63.100 0.007 0.000 0.783 672 P CB 0.542 32.239 31.700 -0.004 0.000 0.898 673 E N 0.911 121.114 120.200 0.005 0.000 2.371 673 E HA 0.041 4.390 4.350 -0.001 0.000 0.257 673 E C 1.117 177.718 176.600 0.001 0.000 1.134 673 E CA -0.102 56.297 56.400 -0.002 0.000 0.919 673 E CB 0.452 30.147 29.700 -0.009 0.000 1.025 673 E HN 0.205 nan 8.360 nan 0.000 0.438 674 K N 0.940 121.340 120.400 0.001 0.000 2.001 674 K HA -0.218 4.102 4.320 -0.001 0.000 0.214 674 K C 0.658 177.267 176.600 0.014 0.000 1.050 674 K CA 2.011 58.302 56.287 0.007 0.000 0.934 674 K CB -0.406 32.100 32.500 0.009 0.000 0.718 674 K HN 0.507 nan 8.250 nan 0.000 0.443 675 N N 0.111 118.823 118.700 0.020 0.000 2.714 675 N HA 0.214 4.954 4.740 -0.001 0.000 0.298 675 N C -1.030 174.499 175.510 0.032 0.000 1.298 675 N CA -0.262 52.806 53.050 0.031 0.000 1.007 675 N CB 0.860 39.373 38.487 0.043 0.000 1.318 675 N HN 0.078 nan 8.380 nan 0.000 0.516 676 A N 0.288 123.121 122.820 0.022 0.000 2.302 676 A HA 0.415 4.734 4.320 -0.001 0.000 0.295 676 A C 0.791 178.385 177.584 0.016 0.000 1.235 676 A CA -0.642 51.407 52.037 0.020 0.000 0.876 676 A CB -0.007 18.996 19.000 0.004 0.000 1.133 676 A HN 0.343 nan 8.150 nan 0.000 0.533 677 I N 2.353 122.941 120.570 0.031 0.000 2.480 677 I HA -0.001 4.168 4.170 -0.001 0.000 0.251 677 I C 0.968 177.087 176.117 0.004 0.000 1.124 677 I CA 0.803 62.123 61.300 0.034 0.000 1.444 677 I CB -0.183 37.860 38.000 0.071 0.000 1.098 677 I HN 0.565 nan 8.210 nan 0.000 0.428 678 L N 2.846 124.048 121.223 -0.035 0.000 2.265 678 L HA 0.313 4.653 4.340 -0.001 0.000 0.288 678 L C -2.112 174.677 176.870 -0.135 0.000 1.058 678 L CA -1.810 52.969 54.840 -0.102 0.000 0.809 678 L CB 0.923 42.855 42.059 -0.211 0.000 1.179 678 L HN -0.076 nan 8.230 nan 0.000 0.429 679 P HA 0.056 nan 4.420 nan 0.000 0.267 679 P C 0.609 177.828 177.300 -0.135 0.000 1.200 679 P CA -0.132 62.914 63.100 -0.090 0.000 0.772 679 P CB 0.669 32.334 31.700 -0.058 0.000 0.855 680 T N 0.569 115.062 114.554 -0.103 0.000 2.720 680 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 680 T C 1.385 176.022 174.700 -0.104 0.000 1.037 680 T CA 2.095 64.131 62.100 -0.107 0.000 1.144 680 T CB -0.750 68.088 68.868 -0.050 0.000 0.864 680 T HN 0.626 nan 8.240 nan 0.000 0.444 681 D N 0.948 121.306 120.400 -0.071 0.000 2.149 681 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 681 D C 1.658 177.918 176.300 -0.067 0.000 0.990 681 D CA 1.160 55.130 54.000 -0.051 0.000 0.839 681 D CB -0.165 40.616 40.800 -0.031 0.000 0.948 681 D HN 0.204 nan 8.370 nan 0.000 0.460 682 D N -0.153 120.190 120.400 -0.096 0.000 2.117 682 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 682 D C 2.008 178.207 176.300 -0.168 0.000 0.982 682 D CA 0.807 54.746 54.000 -0.103 0.000 0.828 682 D CB -0.115 40.627 40.800 -0.097 0.000 0.967 682 D HN 0.301 nan 8.370 nan 0.000 0.464 683 K N 0.521 120.715 120.400 -0.344 0.000 2.032 683 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 683 K C 1.929 178.417 176.600 -0.187 0.000 1.048 683 K CA 0.923 56.828 56.287 -0.638 0.000 0.927 683 K CB -0.178 31.722 32.500 -1.001 0.000 0.712 683 K HN 0.119 nan 8.250 nan 0.000 0.441 684 N N 1.221 119.867 118.700 -0.089 0.000 2.223 684 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 684 N C 1.463 176.999 175.510 0.043 0.000 1.016 684 N CA 1.090 54.153 53.050 0.020 0.000 0.863 684 N CB 0.189 38.682 38.487 0.011 0.000 0.983 684 N HN 0.194 nan 8.380 nan 0.000 0.429 685 K N 0.519 120.929 120.400 0.017 0.000 2.057 685 K HA -0.019 4.301 4.320 -0.001 0.000 0.206 685 K C 2.167 178.805 176.600 0.064 0.000 1.050 685 K CA 0.750 57.056 56.287 0.032 0.000 0.935 685 K CB 0.025 32.533 32.500 0.013 0.000 0.715 685 K HN 0.204 nan 8.250 nan 0.000 0.439 686 I N 0.950 121.577 120.570 0.094 0.000 2.163 686 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 686 I C 2.387 178.612 176.117 0.180 0.000 1.085 686 I CA 1.076 62.474 61.300 0.164 0.000 1.347 686 I CB -0.230 37.947 38.000 0.295 0.000 1.044 686 I HN 0.195 nan 8.210 nan 0.000 0.408 687 M N 0.054 119.791 119.600 0.228 0.000 2.117 687 M HA -0.173 4.307 4.480 -0.001 0.000 0.262 687 M C 2.440 178.797 176.300 0.095 0.000 1.065 687 M CA 1.846 57.248 55.300 0.171 0.000 1.114 687 M CB -0.955 31.766 32.600 0.201 0.000 1.361 687 M HN 0.230 nan 8.290 nan 0.000 0.408 688 I N -0.697 119.923 120.570 0.083 0.000 2.208 688 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 688 I C 2.690 178.837 176.117 0.050 0.000 1.097 688 I CA 1.241 62.574 61.300 0.056 0.000 1.363 688 I CB -0.382 37.645 38.000 0.046 0.000 1.051 688 I HN 0.284 nan 8.210 nan 0.000 0.413 689 S N 0.059 115.792 115.700 0.054 0.000 2.382 689 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 689 S C 2.028 176.656 174.600 0.046 0.000 1.027 689 S CA 1.178 59.405 58.200 0.045 0.000 0.991 689 S CB -0.117 63.110 63.200 0.044 0.000 0.823 689 S HN 0.227 nan 8.310 nan 0.000 0.469 690 V N 1.821 121.766 119.914 0.052 0.000 2.307 690 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 690 V C 2.532 178.650 176.094 0.040 0.000 1.045 690 V CA 1.872 64.197 62.300 0.041 0.000 1.024 690 V CB -0.656 31.182 31.823 0.026 0.000 0.651 690 V HN 0.411 nan 8.190 nan 0.000 0.449 691 R N 0.216 120.739 120.500 0.037 0.000 2.091 691 R HA -0.210 4.130 4.340 -0.001 0.000 0.238 691 R C 2.396 178.724 176.300 0.046 0.000 1.136 691 R CA 1.834 57.955 56.100 0.035 0.000 0.959 691 R CB -0.420 29.898 30.300 0.031 0.000 0.856 691 R HN 0.462 nan 8.270 nan 0.000 0.437 692 K N 0.525 120.951 120.400 0.043 0.000 2.009 692 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 692 K C 2.114 178.744 176.600 0.049 0.000 1.049 692 K CA 1.561 57.873 56.287 0.041 0.000 0.929 692 K CB 0.113 32.633 32.500 0.033 0.000 0.714 692 K HN 0.057 nan 8.250 nan 0.000 0.440 693 Q N 0.334 120.167 119.800 0.056 0.000 2.167 693 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 693 Q C 2.093 178.162 176.000 0.115 0.000 0.970 693 Q CA 0.842 56.686 55.803 0.068 0.000 0.855 693 Q CB -0.091 28.686 28.738 0.065 0.000 0.911 693 Q HN 0.419 nan 8.270 nan 0.000 0.438 694 I N 0.740 121.392 120.570 0.138 0.000 2.286 694 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 694 I C 2.097 178.328 176.117 0.191 0.000 1.115 694 I CA 1.142 62.578 61.300 0.227 0.000 1.392 694 I CB -0.723 37.362 38.000 0.141 0.000 1.065 694 I HN 0.165 nan 8.210 nan 0.000 0.418 695 E N 1.191 121.455 120.200 0.107 0.000 2.072 695 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 695 E C 2.248 178.878 176.600 0.049 0.000 0.985 695 E CA 0.885 57.331 56.400 0.076 0.000 0.801 695 E CB -0.226 29.505 29.700 0.050 0.000 0.750 695 E HN 0.401 nan 8.360 nan 0.000 0.452 696 I N 0.433 121.025 120.570 0.037 0.000 2.151 696 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 696 I C 2.444 178.547 176.117 -0.024 0.000 1.080 696 I CA 1.605 62.909 61.300 0.007 0.000 1.339 696 I CB -0.361 37.643 38.000 0.006 0.000 1.039 696 I HN 0.204 nan 8.210 nan 0.000 0.409 697 Q N 0.920 120.703 119.800 -0.029 0.000 2.119 697 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 697 Q C 2.033 177.906 176.000 -0.211 0.000 0.972 697 Q CA 2.325 58.028 55.803 -0.167 0.000 0.847 697 Q CB -0.481 28.102 28.738 -0.258 0.000 0.903 697 Q HN 0.387 nan 8.270 nan 0.000 0.433 698 T N 0.761 115.282 114.554 -0.055 0.000 2.746 698 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 698 T C 1.543 176.228 174.700 -0.026 0.000 1.039 698 T CA 1.618 63.721 62.100 0.004 0.000 1.142 698 T CB -0.262 68.677 68.868 0.120 0.000 0.866 698 T HN 0.461 nan 8.240 nan 0.000 0.444 699 K N 0.917 121.305 120.400 -0.020 0.000 2.026 699 K HA -0.041 4.278 4.320 -0.001 0.000 0.208 699 K C 2.246 178.818 176.600 -0.048 0.000 1.048 699 K CA 1.293 57.566 56.287 -0.024 0.000 0.929 699 K CB -0.370 32.123 32.500 -0.013 0.000 0.713 699 K HN 0.290 nan 8.250 nan 0.000 0.439 700 I N 1.271 121.797 120.570 -0.073 0.000 2.264 700 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 700 I C 2.559 178.614 176.117 -0.104 0.000 1.111 700 I CA 1.470 62.716 61.300 -0.090 0.000 1.382 700 I CB -0.196 37.735 38.000 -0.114 0.000 1.060 700 I HN 0.357 nan 8.210 nan 0.000 0.418 701 Q N 0.165 119.884 119.800 -0.135 0.000 2.083 701 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 701 Q C 1.883 177.841 176.000 -0.070 0.000 0.969 701 Q CA 1.216 56.941 55.803 -0.131 0.000 0.838 701 Q CB -0.068 28.561 28.738 -0.181 0.000 0.900 701 Q HN 0.459 nan 8.270 nan 0.000 0.436 702 N N 0.497 119.168 118.700 -0.048 0.000 2.381 702 N HA -0.073 4.667 4.740 -0.001 0.000 0.182 702 N C 1.290 176.785 175.510 -0.025 0.000 1.025 702 N CA 1.031 54.067 53.050 -0.024 0.000 0.888 702 N CB -0.144 38.337 38.487 -0.009 0.000 0.965 702 N HN 0.220 nan 8.380 nan 0.000 0.438 703 A N 0.840 123.640 122.820 -0.033 0.000 2.066 703 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 703 A C 0.928 178.495 177.584 -0.028 0.000 1.157 703 A CA 0.762 52.783 52.037 -0.028 0.000 0.670 703 A CB -0.110 18.871 19.000 -0.031 0.000 0.804 703 A HN 0.167 nan 8.150 nan 0.000 0.453 704 K N 1.356 121.735 120.400 -0.034 0.000 2.502 704 K HA 0.184 4.503 4.320 -0.001 0.000 0.244 704 K C -0.748 175.838 176.600 -0.023 0.000 1.249 704 K CA 0.071 56.340 56.287 -0.031 0.000 1.193 704 K CB -0.491 31.985 32.500 -0.040 0.000 1.674 704 K HN 0.380 nan 8.250 nan 0.000 0.302 705 N N 2.087 120.777 118.700 -0.017 0.000 2.636 705 N HA 0.058 4.797 4.740 -0.001 0.000 0.287 705 N C -0.887 174.618 175.510 -0.009 0.000 1.817 705 N CA -0.195 52.848 53.050 -0.012 0.000 0.842 705 N CB 0.706 39.188 38.487 -0.009 0.000 1.353 705 N HN 0.091 nan 8.380 nan 0.000 0.500 706 K N 0.000 120.394 120.400 -0.009 0.000 2.780 706 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 706 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 706 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543