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 2orz_1_A DATA FIRST_RESID 274 DATA SEQUENCE KcMEALGMES GEIHSDQITA SSQYGTNWSV ERSRLNYPEN GWTPGEDSYR DATA SEQUENCE EWIQVDLGLL RFVTAVGTQG AISKETKKKY YVKTYRVDIS SNGEDWITLK DATA SEQUENCE EGNKAIIFQG NTNPTDVVFG VFPKPLITRF VRIKPASWET GISMRFEVYG DATA SEQUENCE cKITDYPcSG MLGMVSGLIS DSQITASNQG DRNWMPENIR LVTSRTGWAL DATA SEQUENCE PPSPHPYINE WLQVDLGDEK IVRGVIIQGG KHRENKVFMR KFKIAYSNNG DATA SEQUENCE SDWKMIMDDS KRKAKSFEGN NNYDTPELRA FTPLSTRFIR IYPERATHSG DATA SEQUENCE LGLRMELLGc EVE 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 274 K HA 0.000 nan 4.320 nan 0.000 0.191 274 K C 0.000 176.569 176.600 -0.052 0.000 0.988 274 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 274 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 275 c N 3.203 121.776 118.600 -0.045 0.000 2.693 275 c HA 0.258 4.780 4.570 -0.080 0.000 0.393 275 c C 1.492 175.585 174.090 0.006 0.000 1.348 275 c CA 0.333 56.664 56.329 0.003 0.000 1.508 275 c CB -1.468 41.071 42.510 0.049 0.000 2.295 275 c HN 0.328 nan 8.230 nan 0.000 0.605 276 M N 1.064 120.670 119.600 0.010 0.000 2.414 276 M HA 0.128 4.560 4.480 -0.080 0.000 0.357 276 M C 0.239 176.615 176.300 0.126 0.000 1.059 276 M CA 0.185 55.488 55.300 0.005 0.000 0.959 276 M CB 0.299 32.838 32.600 -0.102 0.000 1.522 276 M HN 0.707 nan 8.290 nan 0.000 0.551 277 E N 1.817 122.090 120.200 0.122 0.000 2.338 277 E HA 0.408 4.710 4.350 -0.080 0.000 0.272 277 E C 0.149 176.827 176.600 0.130 0.000 1.029 277 E CA -0.397 56.077 56.400 0.124 0.000 0.872 277 E CB 1.265 30.999 29.700 0.057 0.000 1.015 277 E HN 0.256 nan 8.360 nan 0.000 0.417 278 A N 3.691 126.569 122.820 0.096 0.000 2.548 278 A HA -0.022 4.250 4.320 -0.080 0.000 0.247 278 A C 0.652 178.150 177.584 -0.143 0.000 1.067 278 A CA 0.153 52.091 52.037 -0.164 0.000 0.757 278 A CB -0.064 18.884 19.000 -0.087 0.000 0.996 278 A HN 0.728 nan 8.150 nan 0.000 0.504 279 L N 2.281 123.378 121.223 -0.211 0.000 2.611 279 L HA 0.293 4.585 4.340 -0.080 0.000 0.229 279 L C 1.481 178.267 176.870 -0.140 0.000 1.137 279 L CA 0.756 55.515 54.840 -0.135 0.000 0.901 279 L CB -0.073 41.920 42.059 -0.111 0.000 1.098 279 L HN 1.130 nan 8.230 nan 0.000 0.456 280 G N -1.516 107.190 108.800 -0.158 0.000 2.151 280 G HA2 -0.202 3.709 3.960 -0.080 0.000 0.140 280 G HA3 -0.202 3.709 3.960 -0.080 0.000 0.140 280 G C 0.752 175.561 174.900 -0.151 0.000 1.020 280 G CA -0.205 44.815 45.100 -0.133 0.000 0.688 280 G HN -0.064 nan 8.290 nan 0.000 0.500 281 M N 0.331 119.808 119.600 -0.206 0.000 2.064 281 M HA 0.058 4.490 4.480 -0.080 0.000 0.260 281 M C 2.112 178.316 176.300 -0.160 0.000 1.073 281 M CA 2.155 57.303 55.300 -0.253 0.000 1.124 281 M CB -0.988 31.349 32.600 -0.439 0.000 1.326 281 M HN 0.488 nan 8.290 nan 0.000 0.410 282 E N 0.432 120.559 120.200 -0.122 0.000 2.047 282 E HA -0.168 4.134 4.350 -0.080 0.000 0.191 282 E C 2.010 178.595 176.600 -0.025 0.000 0.987 282 E CA 1.930 58.301 56.400 -0.047 0.000 0.799 282 E CB 0.113 29.800 29.700 -0.022 0.000 0.752 282 E HN 0.498 nan 8.360 nan 0.000 0.449 283 S N -1.104 114.573 115.700 -0.037 0.000 2.402 283 S HA 0.009 4.431 4.470 -0.080 0.000 0.229 283 S C 1.714 176.308 174.600 -0.009 0.000 1.021 283 S CA 1.160 59.348 58.200 -0.020 0.000 0.974 283 S CB 0.026 63.211 63.200 -0.026 0.000 0.800 283 S HN 0.578 nan 8.310 nan 0.000 0.484 284 G N 0.637 109.424 108.800 -0.021 0.000 2.176 284 G HA2 -0.268 3.643 3.960 -0.080 0.000 0.232 284 G HA3 -0.268 3.643 3.960 -0.080 0.000 0.232 284 G C 0.486 175.398 174.900 0.020 0.000 0.986 284 G CA 0.497 45.604 45.100 0.010 0.000 0.643 284 G HN 0.532 nan 8.290 nan 0.000 0.522 285 E N -0.558 119.620 120.200 -0.037 0.000 2.160 285 E HA -0.063 4.239 4.350 -0.080 0.000 0.195 285 E C 0.965 177.434 176.600 -0.219 0.000 0.991 285 E CA 0.714 57.059 56.400 -0.092 0.000 0.810 285 E CB -0.037 29.609 29.700 -0.091 0.000 0.742 285 E HN 0.475 nan 8.360 nan 0.000 0.466 286 I N 1.908 122.375 120.570 -0.172 0.000 2.352 286 I HA 0.070 4.192 4.170 -0.080 0.000 0.290 286 I C 0.200 176.260 176.117 -0.095 0.000 1.036 286 I CA 0.231 61.412 61.300 -0.197 0.000 1.336 286 I CB 0.275 38.182 38.000 -0.154 0.000 1.407 286 I HN 0.094 nan 8.210 nan 0.000 0.497 287 H N 3.536 122.574 119.070 -0.054 0.000 2.607 287 H HA 0.134 4.642 4.556 -0.080 0.000 0.367 287 H C 1.298 176.603 175.328 -0.038 0.000 1.181 287 H CA -0.481 55.544 56.048 -0.040 0.000 1.402 287 H CB 1.014 30.759 29.762 -0.028 0.000 1.474 287 H HN 0.586 nan 8.280 nan 0.000 0.596 288 S N 0.863 116.626 115.700 0.106 0.000 2.370 288 S HA -0.241 4.180 4.470 -0.080 0.000 0.226 288 S C 1.595 176.220 174.600 0.043 0.000 1.033 288 S CA 1.565 59.787 58.200 0.037 0.000 1.011 288 S CB -0.217 62.992 63.200 0.015 0.000 0.852 288 S HN 0.852 nan 8.310 nan 0.000 0.457 289 D N 1.397 121.835 120.400 0.063 0.000 2.309 289 D HA -0.211 4.381 4.640 -0.080 0.000 0.212 289 D C 1.558 177.902 176.300 0.073 0.000 0.968 289 D CA 0.864 54.903 54.000 0.065 0.000 0.882 289 D CB -0.335 40.505 40.800 0.066 0.000 0.918 289 D HN 0.496 nan 8.370 nan 0.000 0.503 290 Q N -0.009 119.825 119.800 0.057 0.000 2.331 290 Q HA 0.153 4.445 4.340 -0.080 0.000 0.203 290 Q C 0.549 176.580 176.000 0.052 0.000 0.944 290 Q CA 0.302 56.122 55.803 0.028 0.000 0.892 290 Q CB 0.485 29.199 28.738 -0.041 0.000 0.983 290 Q HN 0.404 nan 8.270 nan 0.000 0.482 291 I N 1.485 122.083 120.570 0.047 0.000 2.315 291 I HA 0.185 4.307 4.170 -0.080 0.000 0.291 291 I C 0.070 176.226 176.117 0.066 0.000 1.006 291 I CA -0.394 60.943 61.300 0.060 0.000 1.265 291 I CB 1.368 39.367 38.000 -0.002 0.000 1.387 291 I HN -0.081 nan 8.210 nan 0.000 0.475 292 T N 2.517 117.136 114.554 0.108 0.000 2.883 292 T HA 0.937 5.239 4.350 -0.080 0.000 0.296 292 T C -0.654 174.059 174.700 0.021 0.000 1.117 292 T CA -0.896 61.262 62.100 0.097 0.000 1.006 292 T CB 2.217 71.213 68.868 0.213 0.000 1.191 292 T HN 0.735 nan 8.240 nan 0.000 0.508 293 A N 0.552 123.280 122.820 -0.153 0.000 2.569 293 A HA 0.767 5.039 4.320 -0.080 0.000 0.290 293 A C 1.132 178.189 177.584 -0.878 0.000 1.136 293 A CA -0.182 51.522 52.037 -0.554 0.000 0.710 293 A CB 1.001 19.619 19.000 -0.638 0.000 1.303 293 A HN 1.386 nan 8.150 nan 0.000 0.413 294 S N 0.093 114.853 115.700 -1.568 0.000 2.382 294 S HA 0.109 4.531 4.470 -0.080 0.000 0.228 294 S C 0.848 175.182 174.600 -0.442 0.000 1.027 294 S CA 1.380 58.827 58.200 -1.255 0.000 0.991 294 S CB -0.636 61.736 63.200 -1.381 0.000 0.823 294 S HN 2.247 nan 8.310 nan 0.000 0.469 295 S N 0.129 115.690 115.700 -0.232 0.000 2.567 295 S HA 0.548 4.970 4.470 -0.080 0.000 0.270 295 S C -1.479 173.187 174.600 0.110 0.000 1.152 295 S CA -1.140 57.018 58.200 -0.070 0.000 0.835 295 S CB 1.633 64.769 63.200 -0.108 0.000 1.115 295 S HN 0.671 nan 8.310 nan 0.000 0.459 296 Q N 0.627 120.471 119.800 0.073 0.000 2.413 296 Q HA 0.499 4.790 4.340 -0.080 0.000 0.276 296 Q C -0.448 175.556 176.000 0.007 0.000 1.099 296 Q CA -1.078 54.788 55.803 0.106 0.000 0.814 296 Q CB 1.297 30.154 28.738 0.199 0.000 1.379 296 Q HN 0.747 nan 8.270 nan 0.000 0.436 297 Y N 1.965 122.176 120.300 -0.147 0.000 2.184 297 Y HA 0.204 4.705 4.550 -0.081 0.000 0.290 297 Y C 0.688 176.557 175.900 -0.053 0.000 1.129 297 Y CA 2.043 60.040 58.100 -0.172 0.000 1.144 297 Y CB 0.474 38.737 38.460 -0.327 0.000 0.995 297 Y HN 0.893 nan 8.280 nan 0.000 0.513 298 G N -2.462 106.438 108.800 0.167 0.000 2.342 298 G HA2 0.157 4.069 3.960 -0.080 0.000 0.297 298 G HA3 0.157 4.069 3.960 -0.080 0.000 0.297 298 G C 0.249 175.250 174.900 0.169 0.000 1.313 298 G CA -0.084 45.089 45.100 0.121 0.000 0.830 298 G HN 0.062 nan 8.290 nan 0.000 0.506 299 T N -1.370 113.248 114.554 0.107 0.000 2.833 299 T HA -0.097 4.205 4.350 -0.080 0.000 0.269 299 T C 1.578 176.302 174.700 0.040 0.000 1.054 299 T CA 1.674 63.814 62.100 0.067 0.000 1.135 299 T CB -0.158 68.733 68.868 0.038 0.000 0.869 299 T HN 0.301 nan 8.240 nan 0.000 0.466 300 N N 0.188 118.919 118.700 0.051 0.000 2.550 300 N HA 0.020 4.712 4.740 -0.080 0.000 0.186 300 N C -0.334 174.892 175.510 -0.473 0.000 1.110 300 N CA 0.583 53.539 53.050 -0.157 0.000 0.912 300 N CB -0.135 38.284 38.487 -0.113 0.000 0.968 300 N HN 0.690 nan 8.380 nan 0.000 0.448 301 W N 0.691 122.001 121.300 0.017 0.000 1.408 301 W HA 0.231 4.842 4.660 -0.082 0.000 0.292 301 W C 0.266 176.796 176.519 0.018 0.000 0.873 301 W CA -0.557 56.770 57.345 -0.029 0.000 2.325 301 W CB -0.263 29.130 29.460 -0.113 0.000 1.280 301 W HN -0.166 nan 8.180 nan 0.000 0.508 302 S N -1.202 114.591 115.700 0.154 0.000 2.624 302 S HA 0.225 4.647 4.470 -0.080 0.000 0.263 302 S C 1.021 175.746 174.600 0.208 0.000 1.287 302 S CA -0.544 57.758 58.200 0.170 0.000 0.990 302 S CB 1.604 64.846 63.200 0.070 0.000 0.950 302 S HN -0.031 nan 8.310 nan 0.000 0.561 303 V N 0.896 120.924 119.914 0.190 0.000 2.469 303 V HA -0.129 3.943 4.120 -0.080 0.000 0.251 303 V C 2.700 178.773 176.094 -0.035 0.000 1.064 303 V CA 2.387 64.728 62.300 0.068 0.000 1.066 303 V CB -1.273 30.535 31.823 -0.025 0.000 0.667 303 V HN 0.995 nan 8.190 nan 0.000 0.461 304 E N 0.606 120.763 120.200 -0.073 0.000 2.409 304 E HA -0.149 4.153 4.350 -0.080 0.000 0.198 304 E C 2.019 178.360 176.600 -0.431 0.000 1.024 304 E CA 0.917 57.214 56.400 -0.172 0.000 0.861 304 E CB -0.104 29.528 29.700 -0.114 0.000 0.788 304 E HN 0.566 nan 8.360 nan 0.000 0.521 305 R N -0.531 119.712 120.500 -0.428 0.000 2.359 305 R HA 0.132 4.424 4.340 -0.080 0.000 0.231 305 R C 1.522 177.612 176.300 -0.350 0.000 0.913 305 R CA 0.704 56.337 56.100 -0.779 0.000 1.075 305 R CB 0.283 30.308 30.300 -0.459 0.000 1.087 305 R HN 0.127 nan 8.270 nan 0.000 0.515 306 S N 0.403 116.010 115.700 -0.155 0.000 2.593 306 S HA 0.082 4.503 4.470 -0.080 0.000 0.217 306 S C 0.657 175.165 174.600 -0.152 0.000 0.966 306 S CA -0.467 57.739 58.200 0.010 0.000 0.914 306 S CB 0.062 63.336 63.200 0.122 0.000 0.776 306 S HN 0.150 nan 8.310 nan 0.000 0.523 307 R N 0.993 121.376 120.500 -0.195 0.000 2.537 307 R HA 0.279 4.570 4.340 -0.080 0.000 0.280 307 R C -0.274 176.011 176.300 -0.025 0.000 1.058 307 R CA -0.643 55.362 56.100 -0.158 0.000 1.057 307 R CB 0.217 30.492 30.300 -0.042 0.000 0.973 307 R HN 0.256 nan 8.270 nan 0.000 0.438 308 L N 3.200 124.379 121.223 -0.072 0.000 2.559 308 L HA -0.142 4.150 4.340 -0.080 0.000 0.282 308 L C 0.186 177.097 176.870 0.068 0.000 1.232 308 L CA 1.221 56.073 54.840 0.020 0.000 0.885 308 L CB -0.202 41.867 42.059 0.017 0.000 1.131 308 L HN 0.822 nan 8.230 nan 0.000 0.498 309 N N 1.227 119.980 118.700 0.087 0.000 2.800 309 N HA -0.333 4.359 4.740 -0.080 0.000 0.250 309 N C -0.703 174.852 175.510 0.074 0.000 1.078 309 N CA 0.822 53.915 53.050 0.071 0.000 0.804 309 N CB -1.509 37.006 38.487 0.046 0.000 1.135 309 N HN 0.591 nan 8.380 nan 0.000 0.565 310 Y N 2.157 122.454 120.300 -0.005 0.000 2.721 310 Y HA 0.037 4.540 4.550 -0.079 0.000 0.329 310 Y C -0.922 174.967 175.900 -0.018 0.000 1.211 310 Y CA -0.974 57.116 58.100 -0.017 0.000 1.512 310 Y CB 0.814 39.262 38.460 -0.020 0.000 1.249 310 Y HN 0.045 nan 8.280 nan 0.000 0.549 311 P HA -0.119 nan 4.420 nan 0.000 0.221 311 P C -0.754 176.462 177.300 -0.141 0.000 1.150 311 P CA 1.255 64.210 63.100 -0.243 0.000 0.800 311 P CB 0.461 31.972 31.700 -0.315 0.000 0.787 312 E N -0.132 119.999 120.200 -0.115 0.000 2.244 312 E HA 0.274 4.576 4.350 -0.080 0.000 0.260 312 E C -0.342 176.253 176.600 -0.008 0.000 0.884 312 E CA -0.560 55.817 56.400 -0.038 0.000 0.777 312 E CB 1.175 30.832 29.700 -0.072 0.000 1.197 312 E HN 0.070 nan 8.360 nan 0.000 0.416 313 N N 0.879 119.477 118.700 -0.170 0.000 1.673 313 N HA -0.254 4.438 4.740 -0.080 0.000 0.120 313 N C 0.042 175.477 175.510 -0.124 0.000 0.843 313 N CA 0.787 53.560 53.050 -0.461 0.000 0.859 313 N CB -0.569 37.128 38.487 -1.316 0.000 0.883 313 N HN 0.590 nan 8.380 nan 0.000 0.676 314 G N -1.684 107.042 108.800 -0.124 0.000 2.634 314 G HA2 0.419 4.331 3.960 -0.080 0.000 0.309 314 G HA3 0.419 4.331 3.960 -0.080 0.000 0.309 314 G C -2.305 172.757 174.900 0.270 0.000 1.299 314 G CA -0.416 44.771 45.100 0.144 0.000 0.798 314 G HN 0.665 nan 8.290 nan 0.000 0.490 315 W N 1.555 122.929 121.300 0.124 0.000 2.304 315 W HA 0.655 5.270 4.660 -0.075 0.000 0.313 315 W C -0.503 176.089 176.519 0.121 0.000 1.323 315 W CA 0.010 57.427 57.345 0.120 0.000 1.223 315 W CB 1.057 30.558 29.460 0.070 0.000 1.237 315 W HN 0.385 nan 8.180 nan 0.000 0.535 316 T N 9.630 123.779 114.554 -0.675 0.000 2.848 316 T HA 0.336 4.638 4.350 -0.080 0.000 0.285 316 T C -2.306 171.676 174.700 -1.195 0.000 0.995 316 T CA -1.209 60.236 62.100 -1.092 0.000 0.970 316 T CB 1.814 70.118 68.868 -0.940 0.000 0.976 316 T HN 0.251 nan 8.240 nan 0.000 0.441 317 P HA 0.142 nan 4.420 nan 0.000 0.272 317 P C 1.033 178.145 177.300 -0.313 0.000 1.254 317 P CA -0.149 62.577 63.100 -0.624 0.000 0.795 317 P CB 0.526 31.898 31.700 -0.547 0.000 1.022 318 G N -0.436 108.255 108.800 -0.181 0.000 2.422 318 G HA2 -0.096 3.816 3.960 -0.080 0.000 0.218 318 G HA3 -0.096 3.816 3.960 -0.080 0.000 0.218 318 G C 0.366 175.197 174.900 -0.115 0.000 1.140 318 G CA 0.584 45.606 45.100 -0.129 0.000 0.775 318 G HN 0.554 nan 8.290 nan 0.000 0.545 319 E N -0.213 119.875 120.200 -0.186 0.000 2.367 319 E HA 0.237 4.539 4.350 -0.080 0.000 0.273 319 E C -1.639 174.760 176.600 -0.336 0.000 0.903 319 E CA -0.811 55.469 56.400 -0.200 0.000 0.764 319 E CB 1.773 31.383 29.700 -0.150 0.000 1.252 319 E HN -0.067 nan 8.360 nan 0.000 0.446 320 D N 2.219 122.401 120.400 -0.363 0.000 2.483 320 D HA 0.135 4.727 4.640 -0.080 0.000 0.220 320 D C -0.670 175.348 176.300 -0.470 0.000 1.173 320 D CA 0.209 53.836 54.000 -0.621 0.000 0.964 320 D CB 0.360 40.846 40.800 -0.523 0.000 1.046 320 D HN 0.346 nan 8.370 nan 0.000 0.517 321 S N 0.519 115.911 115.700 -0.513 0.000 2.579 321 S HA 0.288 4.710 4.470 -0.080 0.000 0.272 321 S C 0.177 174.734 174.600 -0.071 0.000 1.141 321 S CA -0.936 57.147 58.200 -0.196 0.000 0.843 321 S CB 0.754 63.826 63.200 -0.213 0.000 1.122 321 S HN 0.298 nan 8.310 nan 0.000 0.468 322 Y N -0.230 120.283 120.300 0.354 0.000 2.477 322 Y HA 0.505 5.006 4.550 -0.083 0.000 0.303 322 Y C 1.391 177.412 175.900 0.202 0.000 1.202 322 Y CA -0.509 57.789 58.100 0.329 0.000 1.282 322 Y CB -0.585 38.086 38.460 0.352 0.000 1.071 322 Y HN 0.507 nan 8.280 nan 0.000 0.510 323 R N 0.478 121.055 120.500 0.129 0.000 2.362 323 R HA 0.144 4.435 4.340 -0.080 0.000 0.227 323 R C 0.134 176.525 176.300 0.152 0.000 0.905 323 R CA 0.035 56.229 56.100 0.155 0.000 1.067 323 R CB 0.131 30.471 30.300 0.067 0.000 1.078 323 R HN 0.263 nan 8.270 nan 0.000 0.516 324 E N 0.476 120.727 120.200 0.085 0.000 2.314 324 E HA 0.219 4.521 4.350 -0.080 0.000 0.262 324 E C -0.168 176.552 176.600 0.199 0.000 1.093 324 E CA -0.168 56.237 56.400 0.008 0.000 0.908 324 E CB 1.014 30.683 29.700 -0.052 0.000 1.091 324 E HN 0.142 nan 8.360 nan 0.000 0.425 325 W N 0.329 121.720 121.300 0.151 0.000 3.153 325 W HA 0.615 5.243 4.660 -0.054 0.000 0.316 325 W C -1.626 174.730 176.519 -0.272 0.000 1.255 325 W CA -0.821 56.511 57.345 -0.022 0.000 1.192 325 W CB 0.455 29.831 29.460 -0.139 0.000 1.400 325 W HN 0.451 nan 8.180 nan 0.000 0.568 326 I N 2.465 122.933 120.570 -0.171 0.000 2.647 326 I HA 0.410 4.532 4.170 -0.080 0.000 0.295 326 I C -0.736 175.304 176.117 -0.128 0.000 1.078 326 I CA -0.563 60.462 61.300 -0.457 0.000 1.048 326 I CB 2.377 39.616 38.000 -1.267 0.000 1.239 326 I HN 0.580 nan 8.210 nan 0.000 0.421 327 Q N 5.862 125.702 119.800 0.065 0.000 2.544 327 Q HA 0.723 5.015 4.340 -0.080 0.000 0.291 327 Q C -2.106 174.044 176.000 0.249 0.000 1.068 327 Q CA -0.862 55.024 55.803 0.138 0.000 0.785 327 Q CB 2.822 31.688 28.738 0.213 0.000 1.481 327 Q HN 0.480 nan 8.270 nan 0.000 0.430 328 V N 1.250 121.327 119.914 0.271 0.000 2.686 328 V HA 0.305 4.376 4.120 -0.080 0.000 0.306 328 V C -1.748 174.367 176.094 0.034 0.000 1.065 328 V CA -0.548 61.870 62.300 0.196 0.000 0.894 328 V CB 1.954 33.920 31.823 0.239 0.000 1.004 328 V HN 0.935 nan 8.190 nan 0.000 0.424 329 D N 5.082 125.393 120.400 -0.148 0.000 2.339 329 D HA 0.246 4.838 4.640 -0.080 0.000 0.241 329 D C 0.981 177.045 176.300 -0.394 0.000 1.183 329 D CA 0.004 53.612 54.000 -0.653 0.000 0.859 329 D CB 1.271 41.689 40.800 -0.637 0.000 1.067 329 D HN 0.546 nan 8.370 nan 0.000 0.484 330 L N 3.237 124.235 121.223 -0.375 0.000 2.551 330 L HA 0.141 4.433 4.340 -0.080 0.000 0.228 330 L C 1.985 178.718 176.870 -0.229 0.000 1.153 330 L CA 0.617 55.320 54.840 -0.228 0.000 0.851 330 L CB -0.340 41.626 42.059 -0.155 0.000 0.959 330 L HN 0.783 nan 8.230 nan 0.000 0.451 331 G N -0.690 107.937 108.800 -0.288 0.000 2.358 331 G HA2 -0.241 3.671 3.960 -0.080 0.000 0.224 331 G HA3 -0.241 3.671 3.960 -0.080 0.000 0.224 331 G C -0.188 174.614 174.900 -0.162 0.000 1.073 331 G CA -0.042 44.935 45.100 -0.205 0.000 0.635 331 G HN 0.072 nan 8.290 nan 0.000 0.509 332 L N -0.078 121.050 121.223 -0.159 0.000 2.491 332 L HA 0.705 4.997 4.340 -0.080 0.000 0.254 332 L C 0.130 176.923 176.870 -0.129 0.000 1.048 332 L CA -1.016 53.752 54.840 -0.119 0.000 0.855 332 L CB 1.553 43.553 42.059 -0.098 0.000 1.466 332 L HN 0.209 nan 8.230 nan 0.000 0.409 333 L N 2.966 124.119 121.223 -0.117 0.000 2.477 333 L HA 0.240 4.532 4.340 -0.080 0.000 0.272 333 L C 0.004 176.772 176.870 -0.171 0.000 1.157 333 L CA -0.047 54.711 54.840 -0.137 0.000 0.889 333 L CB -0.127 41.844 42.059 -0.147 0.000 1.158 333 L HN 0.443 nan 8.230 nan 0.000 0.473 334 R N 2.658 123.064 120.500 -0.157 0.000 2.919 334 R HA 0.502 4.793 4.340 -0.080 0.000 0.260 334 R C -0.943 175.247 176.300 -0.184 0.000 1.067 334 R CA -1.033 54.981 56.100 -0.144 0.000 1.003 334 R CB 1.140 31.413 30.300 -0.045 0.000 1.192 334 R HN 0.157 nan 8.270 nan 0.000 0.488 335 F N 0.299 120.258 119.950 0.016 0.000 2.427 335 F HA 0.275 4.757 4.527 -0.075 0.000 0.352 335 F C 0.498 176.325 175.800 0.044 0.000 1.100 335 F CA -0.246 57.777 58.000 0.038 0.000 1.191 335 F CB 0.916 39.942 39.000 0.043 0.000 1.128 335 F HN -0.106 nan 8.300 nan 0.000 0.533 336 V N 2.614 122.692 119.914 0.273 0.000 2.540 336 V HA 0.334 4.406 4.120 -0.080 0.000 0.302 336 V C 0.351 176.479 176.094 0.057 0.000 1.035 336 V CA -0.425 61.968 62.300 0.155 0.000 0.873 336 V CB 1.802 33.751 31.823 0.211 0.000 0.992 336 V HN 0.918 nan 8.190 nan 0.000 0.428 337 T N 0.171 114.636 114.554 -0.149 0.000 2.959 337 T HA 0.681 4.983 4.350 -0.080 0.000 0.254 337 T C 0.324 174.619 174.700 -0.674 0.000 1.003 337 T CA 0.521 62.466 62.100 -0.258 0.000 0.950 337 T CB 0.760 69.575 68.868 -0.089 0.000 1.090 337 T HN 1.194 nan 8.240 nan 0.000 0.503 338 A N 0.871 123.265 122.820 -0.711 0.000 2.608 338 A HA 0.701 4.973 4.320 -0.080 0.000 0.292 338 A C -1.138 176.385 177.584 -0.102 0.000 1.066 338 A CA -0.536 51.201 52.037 -0.501 0.000 0.676 338 A CB 1.200 20.109 19.000 -0.151 0.000 1.277 338 A HN 0.960 nan 8.150 nan 0.000 0.413 339 V N -1.049 118.927 119.914 0.102 0.000 2.815 339 V HA 0.986 5.057 4.120 -0.080 0.000 0.314 339 V C 0.280 176.656 176.094 0.470 0.000 1.064 339 V CA -0.064 62.422 62.300 0.311 0.000 0.952 339 V CB 1.519 33.444 31.823 0.170 0.000 1.020 339 V HN 1.829 nan 8.190 nan 0.000 0.439 340 G N 1.514 110.662 108.800 0.580 0.000 2.470 340 G HA2 0.683 4.595 3.960 -0.080 0.000 0.320 340 G HA3 0.683 4.595 3.960 -0.080 0.000 0.320 340 G C -0.317 174.707 174.900 0.206 0.000 1.245 340 G CA -0.043 45.282 45.100 0.375 0.000 0.935 340 G HN 1.345 nan 8.290 nan 0.000 0.476 341 T N -0.397 114.202 114.554 0.076 0.000 2.907 341 T HA 0.761 5.062 4.350 -0.080 0.000 0.292 341 T C -0.516 174.228 174.700 0.072 0.000 1.043 341 T CA -0.755 61.401 62.100 0.092 0.000 1.003 341 T CB 2.377 71.255 68.868 0.015 0.000 1.084 341 T HN 0.508 nan 8.240 nan 0.000 0.483 342 Q N 0.384 120.259 119.800 0.124 0.000 2.451 342 Q HA 0.650 4.942 4.340 -0.080 0.000 0.281 342 Q C 0.389 176.505 176.000 0.193 0.000 1.099 342 Q CA -1.329 54.547 55.803 0.122 0.000 0.806 342 Q CB 2.350 31.153 28.738 0.109 0.000 1.419 342 Q HN 0.980 nan 8.270 nan 0.000 0.427 343 G N 0.184 109.115 108.800 0.218 0.000 2.546 343 G HA2 0.714 4.626 3.960 -0.080 0.000 0.239 343 G HA3 0.714 4.626 3.960 -0.080 0.000 0.239 343 G C -1.029 174.041 174.900 0.282 0.000 1.476 343 G CA 0.038 45.324 45.100 0.309 0.000 1.064 343 G HN 0.650 nan 8.290 nan 0.000 0.561 344 A N -1.579 121.447 122.820 0.343 0.000 2.589 344 A HA 0.628 4.900 4.320 -0.080 0.000 0.296 344 A C -1.080 176.734 177.584 0.383 0.000 1.062 344 A CA -0.597 51.639 52.037 0.330 0.000 0.686 344 A CB 1.023 20.242 19.000 0.365 0.000 1.282 344 A HN 0.542 nan 8.150 nan 0.000 0.404 345 I N 1.439 122.177 120.570 0.281 0.000 2.353 345 I HA 0.336 4.457 4.170 -0.080 0.000 0.293 345 I C 0.856 177.157 176.117 0.307 0.000 0.992 345 I CA -0.421 61.036 61.300 0.262 0.000 1.268 345 I CB 1.923 40.013 38.000 0.149 0.000 1.387 345 I HN 0.614 nan 8.210 nan 0.000 0.478 346 S N 5.418 121.372 115.700 0.423 0.000 2.505 346 S HA 0.055 4.476 4.470 -0.080 0.000 0.276 346 S C 1.124 175.850 174.600 0.209 0.000 1.274 346 S CA -0.348 58.126 58.200 0.456 0.000 1.053 346 S CB 0.523 64.100 63.200 0.628 0.000 0.919 346 S HN 0.734 nan 8.310 nan 0.000 0.490 347 K N 3.804 124.264 120.400 0.100 0.000 2.148 347 K HA -0.093 4.179 4.320 -0.080 0.000 0.204 347 K C 1.567 178.213 176.600 0.076 0.000 1.050 347 K CA 1.563 57.880 56.287 0.049 0.000 0.942 347 K CB -0.038 32.451 32.500 -0.019 0.000 0.724 347 K HN 0.770 nan 8.250 nan 0.000 0.446 348 E N -0.560 119.714 120.200 0.123 0.000 2.028 348 E HA -0.125 4.177 4.350 -0.080 0.000 0.190 348 E C 1.754 178.422 176.600 0.114 0.000 0.984 348 E CA 1.899 58.372 56.400 0.123 0.000 0.800 348 E CB 0.149 29.952 29.700 0.171 0.000 0.758 348 E HN 0.515 nan 8.360 nan 0.000 0.448 349 T N -3.000 111.641 114.554 0.146 0.000 2.971 349 T HA 0.239 4.541 4.350 -0.080 0.000 0.252 349 T C 0.749 175.496 174.700 0.079 0.000 1.022 349 T CA 0.020 62.184 62.100 0.107 0.000 0.980 349 T CB 0.313 69.252 68.868 0.117 0.000 1.044 349 T HN 0.037 nan 8.240 nan 0.000 0.501 350 K N 0.237 120.696 120.400 0.098 0.000 3.500 350 K HA -0.136 4.136 4.320 -0.080 0.000 0.313 350 K C -0.363 176.261 176.600 0.041 0.000 1.338 350 K CA 0.701 57.030 56.287 0.070 0.000 0.963 350 K CB -1.402 31.123 32.500 0.042 0.000 1.267 350 K HN 0.451 nan 8.250 nan 0.000 0.448 351 K N 1.900 122.314 120.400 0.024 0.000 2.401 351 K HA 0.095 4.367 4.320 -0.080 0.000 0.278 351 K C -0.257 176.214 176.600 -0.216 0.000 1.018 351 K CA 0.320 56.512 56.287 -0.158 0.000 0.981 351 K CB 0.515 32.833 32.500 -0.303 0.000 0.933 351 K HN 0.036 nan 8.250 nan 0.000 0.477 352 K N 3.335 123.581 120.400 -0.256 0.000 2.234 352 K HA 0.213 4.485 4.320 -0.080 0.000 0.277 352 K C -1.057 175.382 176.600 -0.269 0.000 1.038 352 K CA -0.407 55.827 56.287 -0.089 0.000 0.888 352 K CB 0.655 33.201 32.500 0.077 0.000 1.091 352 K HN 0.350 nan 8.250 nan 0.000 0.467 353 Y N 2.395 122.773 120.300 0.130 0.000 2.393 353 Y HA 0.404 4.906 4.550 -0.080 0.000 0.341 353 Y C -0.453 175.570 175.900 0.205 0.000 0.988 353 Y CA -0.832 57.286 58.100 0.031 0.000 1.078 353 Y CB 1.318 39.751 38.460 -0.046 0.000 1.203 353 Y HN 0.506 nan 8.280 nan 0.000 0.453 354 Y N -1.302 119.147 120.300 0.248 0.000 2.604 354 Y HA 0.668 5.169 4.550 -0.081 0.000 0.331 354 Y C -1.905 174.155 175.900 0.267 0.000 1.158 354 Y CA -1.737 56.496 58.100 0.222 0.000 1.056 354 Y CB 0.249 38.813 38.460 0.173 0.000 1.330 354 Y HN 0.274 nan 8.280 nan 0.000 0.457 355 V N 3.565 123.740 119.914 0.434 0.000 2.461 355 V HA 0.241 4.312 4.120 -0.080 0.000 0.275 355 V C 0.420 176.795 176.094 0.467 0.000 1.047 355 V CA -0.325 62.234 62.300 0.433 0.000 0.955 355 V CB 1.310 33.358 31.823 0.375 0.000 0.988 355 V HN 0.930 nan 8.190 nan 0.000 0.471 356 K N 2.089 122.730 120.400 0.402 0.000 2.202 356 K HA 0.131 4.403 4.320 -0.080 0.000 0.201 356 K C 0.558 177.320 176.600 0.270 0.000 1.051 356 K CA 0.753 57.238 56.287 0.331 0.000 0.977 356 K CB 0.455 33.085 32.500 0.217 0.000 0.792 356 K HN 0.845 nan 8.250 nan 0.000 0.469 357 T N -1.339 113.381 114.554 0.277 0.000 2.900 357 T HA 0.543 4.845 4.350 -0.080 0.000 0.303 357 T C -1.058 173.846 174.700 0.339 0.000 1.142 357 T CA -0.990 61.228 62.100 0.196 0.000 1.007 357 T CB 1.343 70.261 68.868 0.083 0.000 1.156 357 T HN 0.186 nan 8.240 nan 0.000 0.490 358 Y N -1.165 119.283 120.300 0.246 0.000 2.670 358 Y HA 0.839 5.340 4.550 -0.083 0.000 0.334 358 Y C -0.870 175.207 175.900 0.295 0.000 1.185 358 Y CA -1.589 56.660 58.100 0.247 0.000 1.053 358 Y CB 1.252 39.840 38.460 0.213 0.000 1.298 358 Y HN 0.781 nan 8.280 nan 0.000 0.459 359 R N 0.701 121.458 120.500 0.428 0.000 2.787 359 R HA 0.844 5.136 4.340 -0.080 0.000 0.271 359 R C -1.679 174.849 176.300 0.380 0.000 0.993 359 R CA -1.324 54.995 56.100 0.366 0.000 0.993 359 R CB 2.488 32.910 30.300 0.204 0.000 1.155 359 R HN 0.581 nan 8.270 nan 0.000 0.486 360 V N 1.945 122.052 119.914 0.322 0.000 2.531 360 V HA 0.262 4.334 4.120 -0.080 0.000 0.301 360 V C -0.998 175.154 176.094 0.096 0.000 1.034 360 V CA -0.833 61.566 62.300 0.165 0.000 0.865 360 V CB 1.854 33.707 31.823 0.050 0.000 0.995 360 V HN 0.671 nan 8.190 nan 0.000 0.424 361 D N 3.924 124.367 120.400 0.071 0.000 2.185 361 D HA 0.709 5.301 4.640 -0.080 0.000 0.247 361 D C -0.272 176.214 176.300 0.310 0.000 1.027 361 D CA -0.066 54.023 54.000 0.148 0.000 0.861 361 D CB 2.162 42.990 40.800 0.047 0.000 1.202 361 D HN 0.602 nan 8.370 nan 0.000 0.453 362 I N -1.960 118.791 120.570 0.301 0.000 2.846 362 I HA 0.792 4.914 4.170 -0.080 0.000 0.307 362 I C -0.494 175.635 176.117 0.020 0.000 1.053 362 I CA -0.761 60.674 61.300 0.225 0.000 1.050 362 I CB 2.340 40.395 38.000 0.090 0.000 1.239 362 I HN 0.134 nan 8.210 nan 0.000 0.439 363 S N 1.112 116.689 115.700 -0.205 0.000 2.543 363 S HA 0.331 4.752 4.470 -0.080 0.000 0.271 363 S C 0.478 174.926 174.600 -0.254 0.000 1.148 363 S CA -0.020 57.850 58.200 -0.550 0.000 0.914 363 S CB 1.767 64.051 63.200 -1.527 0.000 1.096 363 S HN 0.967 nan 8.310 nan 0.000 0.471 364 S N 3.204 118.752 115.700 -0.255 0.000 2.461 364 S HA -0.052 4.369 4.470 -0.080 0.000 0.228 364 S C 0.921 175.485 174.600 -0.060 0.000 1.005 364 S CA 1.386 59.509 58.200 -0.128 0.000 0.942 364 S CB -0.438 62.671 63.200 -0.152 0.000 0.776 364 S HN 0.836 nan 8.310 nan 0.000 0.514 365 N N -0.664 117.903 118.700 -0.221 0.000 2.113 365 N HA 0.281 4.973 4.740 -0.080 0.000 0.223 365 N C 1.132 176.225 175.510 -0.694 0.000 1.310 365 N CA 0.469 53.381 53.050 -0.229 0.000 0.896 365 N CB -0.110 38.260 38.487 -0.195 0.000 1.097 365 N HN 0.542 nan 8.380 nan 0.000 0.507 366 G N 0.144 108.141 108.800 -1.338 0.000 2.159 366 G HA2 -0.327 3.585 3.960 -0.080 0.000 0.256 366 G HA3 -0.327 3.585 3.960 -0.080 0.000 0.256 366 G C 0.519 174.879 174.900 -0.901 0.000 0.977 366 G CA 0.765 44.752 45.100 -1.855 0.000 0.652 366 G HN 0.489 nan 8.290 nan 0.000 0.531 367 E N -0.524 119.233 120.200 -0.738 0.000 2.357 367 E HA 0.130 4.432 4.350 -0.080 0.000 0.202 367 E C -0.273 176.110 176.600 -0.362 0.000 0.855 367 E CA 0.036 56.225 56.400 -0.351 0.000 1.048 367 E CB 0.459 30.037 29.700 -0.204 0.000 1.037 367 E HN 0.370 nan 8.360 nan 0.000 0.499 368 D N 0.335 120.437 120.400 -0.496 0.000 2.329 368 D HA 0.168 4.760 4.640 -0.080 0.000 0.232 368 D C -1.142 174.849 176.300 -0.514 0.000 1.088 368 D CA -0.113 53.713 54.000 -0.289 0.000 0.835 368 D CB 0.509 41.235 40.800 -0.123 0.000 1.078 368 D HN 0.026 nan 8.370 nan 0.000 0.495 369 W N 2.384 123.640 121.300 -0.072 0.000 2.478 369 W HA 0.431 5.112 4.660 0.035 0.000 0.318 369 W C -0.109 176.371 176.519 -0.065 0.000 1.062 369 W CA -0.786 56.499 57.345 -0.099 0.000 1.210 369 W CB 1.400 30.787 29.460 -0.121 0.000 1.325 369 W HN 0.091 nan 8.180 nan 0.000 0.496 370 I N 3.182 123.840 120.570 0.147 0.000 2.418 370 I HA 0.217 4.339 4.170 -0.080 0.000 0.287 370 I C 0.172 176.346 176.117 0.095 0.000 1.008 370 I CA -0.957 60.385 61.300 0.070 0.000 1.104 370 I CB 1.031 39.000 38.000 -0.052 0.000 1.264 370 I HN 0.295 nan 8.210 nan 0.000 0.438 371 T N 6.471 121.074 114.554 0.082 0.000 2.884 371 T HA 0.314 4.616 4.350 -0.080 0.000 0.298 371 T C 0.308 175.024 174.700 0.027 0.000 0.998 371 T CA -0.441 61.697 62.100 0.063 0.000 1.124 371 T CB 0.637 69.540 68.868 0.058 0.000 0.931 371 T HN 0.140 nan 8.240 nan 0.000 0.531 372 L N 4.310 125.544 121.223 0.017 0.000 2.477 372 L HA 0.249 4.541 4.340 -0.080 0.000 0.272 372 L C 0.606 177.468 176.870 -0.013 0.000 1.157 372 L CA 0.873 55.701 54.840 -0.020 0.000 0.889 372 L CB -0.231 41.809 42.059 -0.032 0.000 1.158 372 L HN 0.536 nan 8.230 nan 0.000 0.473 373 K N 2.993 123.376 120.400 -0.028 0.000 2.395 373 K HA 0.585 4.857 4.320 -0.080 0.000 0.247 373 K C -0.920 175.655 176.600 -0.041 0.000 0.973 373 K CA -0.856 55.410 56.287 -0.034 0.000 0.828 373 K CB 2.289 34.782 32.500 -0.012 0.000 1.272 373 K HN 0.352 nan 8.250 nan 0.000 0.439 374 E N 0.540 120.709 120.200 -0.052 0.000 2.220 374 E HA 0.364 4.666 4.350 -0.080 0.000 0.256 374 E C -0.155 176.429 176.600 -0.027 0.000 0.881 374 E CA -0.007 56.369 56.400 -0.041 0.000 0.766 374 E CB 1.273 30.933 29.700 -0.067 0.000 1.187 374 E HN 0.783 nan 8.360 nan 0.000 0.419 375 G N 4.018 112.812 108.800 -0.009 0.000 2.527 375 G HA2 -0.390 3.522 3.960 -0.080 0.000 0.268 375 G HA3 -0.390 3.522 3.960 -0.080 0.000 0.268 375 G C 0.647 175.549 174.900 0.004 0.000 1.175 375 G CA 0.349 45.449 45.100 -0.001 0.000 0.962 375 G HN 0.574 nan 8.290 nan 0.000 0.560 376 N N 1.148 119.851 118.700 0.005 0.000 2.422 376 N HA 0.108 4.800 4.740 -0.080 0.000 0.181 376 N C 0.433 175.944 175.510 0.003 0.000 1.080 376 N CA 0.985 54.042 53.050 0.011 0.000 0.893 376 N CB -0.003 38.494 38.487 0.016 0.000 0.973 376 N HN 0.559 nan 8.380 nan 0.000 0.456 377 K N 0.583 120.976 120.400 -0.011 0.000 2.183 377 K HA 0.436 4.708 4.320 -0.080 0.000 0.274 377 K C -0.521 176.059 176.600 -0.034 0.000 1.009 377 K CA -0.721 55.553 56.287 -0.022 0.000 0.888 377 K CB 1.648 34.128 32.500 -0.033 0.000 1.078 377 K HN 0.034 nan 8.250 nan 0.000 0.459 378 A N 3.994 126.799 122.820 -0.026 0.000 2.567 378 A HA 0.043 4.314 4.320 -0.080 0.000 0.240 378 A C 0.296 177.832 177.584 -0.080 0.000 1.053 378 A CA -0.089 51.931 52.037 -0.029 0.000 0.755 378 A CB -0.434 18.566 19.000 -0.001 0.000 0.978 378 A HN 0.721 nan 8.150 nan 0.000 0.507 379 I N 3.253 123.742 120.570 -0.135 0.000 2.533 379 I HA 0.020 4.142 4.170 -0.080 0.000 0.284 379 I C 0.016 175.958 176.117 -0.292 0.000 1.109 379 I CA 0.049 61.157 61.300 -0.319 0.000 1.412 379 I CB 0.418 38.030 38.000 -0.646 0.000 1.396 379 I HN 0.394 nan 8.210 nan 0.000 0.543 380 I N 7.462 127.868 120.570 -0.273 0.000 2.291 380 I HA 0.205 4.327 4.170 -0.080 0.000 0.290 380 I C -0.069 175.865 176.117 -0.305 0.000 1.050 380 I CA -0.164 61.023 61.300 -0.189 0.000 1.245 380 I CB -0.353 37.581 38.000 -0.111 0.000 1.405 380 I HN 0.315 nan 8.210 nan 0.000 0.478 381 F N 4.383 124.152 119.950 -0.302 0.000 2.456 381 F HA 0.173 4.650 4.527 -0.083 0.000 0.358 381 F C 1.248 176.815 175.800 -0.389 0.000 1.095 381 F CA -0.242 57.507 58.000 -0.418 0.000 1.216 381 F CB 0.518 39.028 39.000 -0.817 0.000 1.125 381 F HN 0.367 nan 8.300 nan 0.000 0.549 382 Q N 2.773 122.565 119.800 -0.012 0.000 2.293 382 Q HA 0.245 4.537 4.340 -0.080 0.000 0.263 382 Q C 0.542 176.616 176.000 0.122 0.000 1.002 382 Q CA 0.000 55.828 55.803 0.042 0.000 0.910 382 Q CB 1.265 30.036 28.738 0.055 0.000 1.185 382 Q HN 0.938 nan 8.270 nan 0.000 0.401 383 G N 3.191 112.113 108.800 0.203 0.000 3.329 383 G HA2 0.158 4.070 3.960 -0.080 0.000 0.180 383 G HA3 0.158 4.070 3.960 -0.080 0.000 0.180 383 G C -0.183 174.867 174.900 0.249 0.000 1.640 383 G CA -0.509 44.822 45.100 0.385 0.000 1.018 383 G HN 0.554 nan 8.290 nan 0.000 0.581 384 N N -0.372 118.485 118.700 0.261 0.000 2.515 384 N HA 0.424 5.116 4.740 -0.080 0.000 0.279 384 N C 0.609 176.138 175.510 0.032 0.000 1.164 384 N CA 0.335 53.450 53.050 0.108 0.000 0.982 384 N CB 1.580 40.127 38.487 0.100 0.000 1.170 384 N HN 0.486 nan 8.380 nan 0.000 0.474 385 T N -3.025 111.389 114.554 -0.232 0.000 3.043 385 T HA 0.252 4.553 4.350 -0.080 0.000 0.272 385 T C -0.319 173.948 174.700 -0.721 0.000 0.990 385 T CA -0.369 61.573 62.100 -0.263 0.000 0.897 385 T CB -0.628 68.197 68.868 -0.073 0.000 1.111 385 T HN 0.702 nan 8.240 nan 0.000 0.529 386 N N -0.390 117.653 118.700 -1.095 0.000 2.961 386 N HA 0.411 5.102 4.740 -0.080 0.000 0.245 386 N C -3.113 172.033 175.510 -0.606 0.000 1.404 386 N CA -1.621 50.905 53.050 -0.872 0.000 0.880 386 N CB 0.713 39.017 38.487 -0.306 0.000 1.461 386 N HN -0.196 nan 8.380 nan 0.000 0.510 387 P HA 0.112 nan 4.420 nan 0.000 0.255 387 P C 0.173 177.513 177.300 0.066 0.000 1.248 387 P CA 0.525 63.686 63.100 0.101 0.000 0.807 387 P CB 0.208 32.051 31.700 0.239 0.000 1.150 388 T N -5.397 109.157 114.554 -0.001 0.000 3.026 388 T HA 0.129 4.431 4.350 -0.080 0.000 0.245 388 T C 0.558 175.254 174.700 -0.006 0.000 1.004 388 T CA 0.006 62.114 62.100 0.014 0.000 1.069 388 T CB -0.496 68.378 68.868 0.011 0.000 1.005 388 T HN -0.136 nan 8.240 nan 0.000 0.472 389 D N 2.178 122.553 120.400 -0.041 0.000 2.345 389 D HA 0.414 5.006 4.640 -0.080 0.000 0.247 389 D C -0.291 175.964 176.300 -0.075 0.000 1.108 389 D CA -0.382 53.586 54.000 -0.053 0.000 0.894 389 D CB 1.662 42.423 40.800 -0.064 0.000 1.203 389 D HN 0.090 nan 8.370 nan 0.000 0.430 390 V N 2.373 122.214 119.914 -0.121 0.000 2.455 390 V HA 0.150 4.222 4.120 -0.080 0.000 0.273 390 V C 0.441 176.279 176.094 -0.427 0.000 1.045 390 V CA -0.437 61.713 62.300 -0.249 0.000 0.976 390 V CB 1.215 32.859 31.823 -0.299 0.000 0.993 390 V HN 0.214 nan 8.190 nan 0.000 0.475 391 V N 5.813 125.525 119.914 -0.336 0.000 2.513 391 V HA 0.501 4.573 4.120 -0.080 0.000 0.299 391 V C -0.453 175.464 176.094 -0.295 0.000 1.035 391 V CA -0.578 61.560 62.300 -0.270 0.000 0.889 391 V CB 1.649 33.469 31.823 -0.006 0.000 0.988 391 V HN 0.641 nan 8.190 nan 0.000 0.440 392 F N 2.134 122.151 119.950 0.113 0.000 2.410 392 F HA 0.622 5.100 4.527 -0.082 0.000 0.349 392 F C 0.990 176.896 175.800 0.178 0.000 1.117 392 F CA -0.681 57.377 58.000 0.097 0.000 1.104 392 F CB 1.309 40.292 39.000 -0.028 0.000 1.122 392 F HN 0.535 nan 8.300 nan 0.000 0.483 393 G N 3.320 112.355 108.800 0.392 0.000 2.475 393 G HA2 0.491 4.402 3.960 -0.080 0.000 0.322 393 G HA3 0.491 4.402 3.960 -0.080 0.000 0.322 393 G C -0.942 174.156 174.900 0.330 0.000 1.044 393 G CA -0.445 44.880 45.100 0.374 0.000 1.047 393 G HN 0.464 nan 8.290 nan 0.000 0.436 394 V N 4.117 124.284 119.914 0.422 0.000 2.432 394 V HA 0.318 4.390 4.120 -0.080 0.000 0.275 394 V C -0.110 176.335 176.094 0.585 0.000 1.043 394 V CA -0.955 61.525 62.300 0.299 0.000 0.925 394 V CB 0.607 32.533 31.823 0.171 0.000 0.985 394 V HN 0.472 nan 8.190 nan 0.000 0.466 395 F N 5.816 125.935 119.950 0.282 0.000 2.459 395 F HA 0.298 4.778 4.527 -0.079 0.000 0.346 395 F C -0.778 175.132 175.800 0.183 0.000 1.128 395 F CA -2.610 55.563 58.000 0.288 0.000 1.268 395 F CB -0.215 38.918 39.000 0.222 0.000 1.161 395 F HN 0.371 nan 8.300 nan 0.000 0.583 396 P HA -0.146 nan 4.420 nan 0.000 0.216 396 P C -0.460 176.940 177.300 0.165 0.000 1.150 396 P CA 1.928 65.137 63.100 0.182 0.000 0.843 396 P CB 0.161 31.930 31.700 0.116 0.000 0.787 397 K N -3.601 116.923 120.400 0.207 0.000 2.555 397 K HA 0.512 4.784 4.320 -0.080 0.000 0.279 397 K C -3.336 173.400 176.600 0.226 0.000 0.986 397 K CA -2.442 53.946 56.287 0.167 0.000 0.880 397 K CB 0.618 33.189 32.500 0.119 0.000 1.474 397 K HN -0.378 nan 8.250 nan 0.000 0.433 398 P HA 0.111 nan 4.420 nan 0.000 0.265 398 P C -0.968 176.502 177.300 0.283 0.000 1.193 398 P CA 0.037 63.257 63.100 0.200 0.000 0.765 398 P CB 0.382 32.121 31.700 0.065 0.000 0.823 399 L N 3.236 124.677 121.223 0.363 0.000 2.354 399 L HA 0.515 4.807 4.340 -0.080 0.000 0.269 399 L C 0.116 177.147 176.870 0.269 0.000 1.005 399 L CA -1.021 54.000 54.840 0.301 0.000 0.819 399 L CB 1.784 44.013 42.059 0.283 0.000 1.311 399 L HN 0.214 nan 8.230 nan 0.000 0.423 400 I N 1.423 122.071 120.570 0.131 0.000 2.325 400 I HA 0.400 4.522 4.170 -0.080 0.000 0.291 400 I C 0.161 176.264 176.117 -0.022 0.000 1.019 400 I CA 0.329 61.607 61.300 -0.038 0.000 1.302 400 I CB 1.479 39.372 38.000 -0.177 0.000 1.401 400 I HN 0.550 nan 8.210 nan 0.000 0.485 401 T N 4.797 119.341 114.554 -0.018 0.000 2.769 401 T HA 0.362 4.664 4.350 -0.080 0.000 0.306 401 T C 0.234 174.919 174.700 -0.025 0.000 1.400 401 T CA -0.539 61.558 62.100 -0.005 0.000 1.007 401 T CB 1.903 70.810 68.868 0.065 0.000 1.392 401 T HN 0.704 nan 8.240 nan 0.000 0.500 402 R N 0.177 120.671 120.500 -0.010 0.000 2.276 402 R HA 0.389 4.680 4.340 -0.080 0.000 0.195 402 R C -0.600 175.591 176.300 -0.181 0.000 0.908 402 R CA 0.141 56.185 56.100 -0.094 0.000 1.083 402 R CB 0.423 30.677 30.300 -0.078 0.000 1.182 402 R HN 0.460 nan 8.270 nan 0.000 0.608 403 F N 1.094 121.008 119.950 -0.060 0.000 2.458 403 F HA 0.427 4.931 4.527 -0.038 0.000 0.336 403 F C -0.508 175.386 175.800 0.157 0.000 1.114 403 F CA -0.839 57.179 58.000 0.030 0.000 0.987 403 F CB 2.196 41.147 39.000 -0.082 0.000 1.130 403 F HN -0.330 nan 8.300 nan 0.000 0.458 404 V N 4.245 124.371 119.914 0.352 0.000 2.409 404 V HA 0.521 4.592 4.120 -0.080 0.000 0.291 404 V C -0.429 175.801 176.094 0.226 0.000 1.020 404 V CA -0.920 61.562 62.300 0.303 0.000 0.848 404 V CB 1.749 33.711 31.823 0.231 0.000 0.990 404 V HN 0.698 nan 8.190 nan 0.000 0.430 405 R N 4.943 125.534 120.500 0.150 0.000 2.393 405 R HA 0.650 4.942 4.340 -0.080 0.000 0.315 405 R C -1.260 174.969 176.300 -0.118 0.000 0.952 405 R CA -0.615 55.421 56.100 -0.106 0.000 0.842 405 R CB 1.225 31.195 30.300 -0.551 0.000 1.163 405 R HN 0.713 nan 8.270 nan 0.000 0.450 406 I N 4.812 125.268 120.570 -0.189 0.000 2.331 406 I HA 0.233 4.355 4.170 -0.080 0.000 0.292 406 I C -0.034 176.090 176.117 0.010 0.000 0.998 406 I CA -0.366 60.837 61.300 -0.161 0.000 1.267 406 I CB 1.476 39.206 38.000 -0.450 0.000 1.386 406 I HN 0.402 nan 8.210 nan 0.000 0.476 407 K N 7.506 127.992 120.400 0.144 0.000 2.473 407 K HA 0.381 4.652 4.320 -0.080 0.000 0.246 407 K C -2.588 174.210 176.600 0.331 0.000 1.011 407 K CA -1.813 54.617 56.287 0.239 0.000 0.984 407 K CB 1.057 33.674 32.500 0.195 0.000 1.250 407 K HN 0.185 nan 8.250 nan 0.000 0.454 408 P HA -0.137 nan 4.420 nan 0.000 0.261 408 P C -0.123 177.489 177.300 0.519 0.000 1.173 408 P CA 0.424 63.785 63.100 0.434 0.000 0.760 408 P CB 1.039 32.947 31.700 0.347 0.000 0.783 409 A N 2.836 125.947 122.820 0.485 0.000 2.013 409 A HA 0.293 4.564 4.320 -0.080 0.000 0.204 409 A C 0.663 178.413 177.584 0.277 0.000 1.262 409 A CA 1.052 53.301 52.037 0.352 0.000 0.800 409 A CB -0.087 19.004 19.000 0.153 0.000 0.909 409 A HN 0.563 nan 8.150 nan 0.000 0.472 410 S N -1.991 113.855 115.700 0.244 0.000 2.579 410 S HA 0.705 5.127 4.470 -0.080 0.000 0.272 410 S C -1.078 173.624 174.600 0.170 0.000 1.141 410 S CA -0.359 57.743 58.200 -0.164 0.000 0.843 410 S CB 0.854 63.931 63.200 -0.205 0.000 1.122 410 S HN 1.189 nan 8.310 nan 0.000 0.468 411 W N -0.245 121.089 121.300 0.056 0.000 3.066 411 W HA 0.809 5.420 4.660 -0.082 0.000 0.330 411 W C -1.325 175.117 176.519 -0.127 0.000 1.253 411 W CA -0.706 56.633 57.345 -0.008 0.000 1.187 411 W CB 0.561 30.019 29.460 -0.003 0.000 1.434 411 W HN 0.746 nan 8.180 nan 0.000 0.572 412 E N 0.501 120.636 120.200 -0.109 0.000 2.151 412 E HA 0.489 4.791 4.350 -0.080 0.000 0.275 412 E C 0.625 177.133 176.600 -0.153 0.000 0.936 412 E CA 0.331 56.531 56.400 -0.334 0.000 0.777 412 E CB 1.441 30.549 29.700 -0.987 0.000 1.108 412 E HN 0.630 nan 8.360 nan 0.000 0.401 413 T N 1.743 116.267 114.554 -0.049 0.000 10.479 413 T HA -0.248 4.053 4.350 -0.080 0.000 0.411 413 T C 0.530 175.342 174.700 0.185 0.000 1.504 413 T CA 1.581 63.665 62.100 -0.025 0.000 2.475 413 T CB -1.438 67.253 68.868 -0.296 0.000 2.895 413 T HN 1.062 nan 8.240 nan 0.000 1.096 414 G N -0.841 108.150 108.800 0.318 0.000 2.321 414 G HA2 0.462 4.373 3.960 -0.080 0.000 0.298 414 G HA3 0.462 4.373 3.960 -0.080 0.000 0.298 414 G C -1.555 173.245 174.900 -0.165 0.000 1.385 414 G CA -0.820 44.314 45.100 0.056 0.000 0.856 414 G HN 0.449 nan 8.290 nan 0.000 0.584 415 I N 1.336 121.517 120.570 -0.649 0.000 2.416 415 I HA 0.513 4.635 4.170 -0.080 0.000 0.288 415 I C 0.479 176.296 176.117 -0.500 0.000 1.051 415 I CA 0.018 60.994 61.300 -0.540 0.000 1.375 415 I CB 1.403 38.946 38.000 -0.763 0.000 1.407 415 I HN 0.369 nan 8.210 nan 0.000 0.516 416 S N 7.756 123.344 115.700 -0.186 0.000 2.543 416 S HA 0.725 5.147 4.470 -0.080 0.000 0.271 416 S C -0.876 173.826 174.600 0.171 0.000 1.148 416 S CA -0.718 57.435 58.200 -0.078 0.000 0.914 416 S CB 1.093 64.312 63.200 0.031 0.000 1.096 416 S HN 0.515 nan 8.310 nan 0.000 0.471 417 M N 3.587 123.366 119.600 0.298 0.000 2.446 417 M HA 0.557 4.988 4.480 -0.080 0.000 0.294 417 M C -0.828 175.704 176.300 0.387 0.000 1.158 417 M CA -0.658 54.863 55.300 0.369 0.000 0.899 417 M CB 2.715 35.566 32.600 0.418 0.000 1.687 417 M HN 0.476 nan 8.290 nan 0.000 0.455 418 R N 1.706 122.391 120.500 0.308 0.000 2.740 418 R HA 0.879 5.171 4.340 -0.080 0.000 0.282 418 R C -1.323 175.158 176.300 0.302 0.000 0.969 418 R CA -0.543 55.710 56.100 0.255 0.000 0.918 418 R CB 2.259 32.664 30.300 0.175 0.000 1.175 418 R HN 0.692 nan 8.270 nan 0.000 0.464 419 F N -1.109 118.864 119.950 0.038 0.000 2.715 419 F HA 0.757 5.235 4.527 -0.081 0.000 0.318 419 F C -1.181 174.614 175.800 -0.008 0.000 1.141 419 F CA -1.070 56.938 58.000 0.012 0.000 0.950 419 F CB 1.921 40.905 39.000 -0.026 0.000 1.374 419 F HN 0.363 nan 8.300 nan 0.000 0.477 420 E N 0.581 120.858 120.200 0.129 0.000 2.390 420 E HA 0.698 5.000 4.350 -0.080 0.000 0.277 420 E C -2.177 174.389 176.600 -0.057 0.000 0.939 420 E CA -0.776 55.542 56.400 -0.136 0.000 0.769 420 E CB 2.544 32.107 29.700 -0.229 0.000 1.251 420 E HN 0.700 nan 8.360 nan 0.000 0.450 421 V N 3.202 122.964 119.914 -0.254 0.000 2.555 421 V HA 0.532 4.604 4.120 -0.080 0.000 0.302 421 V C -1.052 174.786 176.094 -0.426 0.000 1.038 421 V CA -0.674 61.535 62.300 -0.151 0.000 0.887 421 V CB 1.163 33.007 31.823 0.036 0.000 0.991 421 V HN 0.615 nan 8.190 nan 0.000 0.434 422 Y N 2.018 122.315 120.300 -0.005 0.000 2.393 422 Y HA 0.890 5.392 4.550 -0.080 0.000 0.341 422 Y C 0.736 176.604 175.900 -0.053 0.000 0.988 422 Y CA 0.244 58.324 58.100 -0.034 0.000 1.078 422 Y CB 2.336 40.760 38.460 -0.059 0.000 1.203 422 Y HN 0.916 nan 8.280 nan 0.000 0.453 423 G N -0.180 108.691 108.800 0.117 0.000 2.566 423 G HA2 0.421 4.333 3.960 -0.080 0.000 0.138 423 G HA3 0.421 4.333 3.960 -0.080 0.000 0.138 423 G C -1.156 173.806 174.900 0.104 0.000 1.133 423 G CA -0.058 45.104 45.100 0.103 0.000 1.037 423 G HN 1.314 nan 8.290 nan 0.000 0.491 424 c N -1.546 117.140 118.600 0.143 0.000 3.165 424 c HA 0.767 5.289 4.570 -0.080 0.000 0.345 424 c C -1.044 173.155 174.090 0.182 0.000 1.367 424 c CA -1.115 55.299 56.329 0.142 0.000 1.205 424 c CB 0.799 43.392 42.510 0.138 0.000 1.447 424 c HN 0.964 nan 8.230 nan 0.000 0.451 425 K N 0.826 121.313 120.400 0.145 0.000 2.174 425 K HA 0.445 4.717 4.320 -0.080 0.000 0.275 425 K C 0.903 177.617 176.600 0.190 0.000 1.015 425 K CA -0.322 56.027 56.287 0.103 0.000 0.933 425 K CB 1.349 33.882 32.500 0.055 0.000 1.025 425 K HN 0.604 nan 8.250 nan 0.000 0.463 426 I N 1.459 122.048 120.570 0.031 0.000 2.264 426 I HA -0.297 3.825 4.170 -0.080 0.000 0.248 426 I C 2.264 178.461 176.117 0.133 0.000 1.111 426 I CA 1.625 62.927 61.300 0.004 0.000 1.382 426 I CB -0.328 37.505 38.000 -0.278 0.000 1.060 426 I HN 0.774 nan 8.210 nan 0.000 0.418 427 T N -2.987 111.610 114.554 0.072 0.000 3.113 427 T HA -0.095 4.207 4.350 -0.080 0.000 0.263 427 T C 1.296 176.062 174.700 0.110 0.000 1.143 427 T CA 0.801 62.948 62.100 0.078 0.000 1.090 427 T CB -0.360 68.526 68.868 0.032 0.000 0.922 427 T HN 0.203 nan 8.240 nan 0.000 0.521 428 D N 0.267 120.754 120.400 0.146 0.000 2.224 428 D HA 0.036 4.627 4.640 -0.080 0.000 0.205 428 D C 0.265 176.651 176.300 0.142 0.000 0.965 428 D CA 0.305 54.380 54.000 0.125 0.000 0.852 428 D CB -0.506 40.367 40.800 0.122 0.000 0.947 428 D HN 0.544 nan 8.370 nan 0.000 0.494 429 Y N 2.410 122.756 120.300 0.077 0.000 2.805 429 Y HA -0.001 4.503 4.550 -0.077 0.000 0.331 429 Y C -1.792 174.116 175.900 0.014 0.000 1.241 429 Y CA -1.400 56.730 58.100 0.049 0.000 1.546 429 Y CB 0.404 38.923 38.460 0.098 0.000 1.248 429 Y HN -0.019 nan 8.280 nan 0.000 0.559 430 P HA -0.027 nan 4.420 nan 0.000 0.275 430 P C 0.020 177.308 177.300 -0.020 0.000 1.228 430 P CA -0.179 62.871 63.100 -0.084 0.000 0.786 430 P CB 1.613 33.222 31.700 -0.151 0.000 0.927 431 c N 2.193 120.796 118.600 0.005 0.000 2.961 431 c HA 0.135 4.657 4.570 -0.080 0.000 0.287 431 c C 1.151 175.242 174.090 0.001 0.000 1.310 431 c CA 1.153 57.494 56.329 0.020 0.000 1.709 431 c CB -0.476 42.045 42.510 0.018 0.000 2.163 431 c HN 0.691 nan 8.230 nan 0.000 0.517 432 S N -1.283 114.413 115.700 -0.007 0.000 2.689 432 S HA 0.499 4.921 4.470 -0.080 0.000 0.274 432 S C 0.329 174.922 174.600 -0.011 0.000 1.176 432 S CA 0.636 58.832 58.200 -0.006 0.000 1.014 432 S CB 0.733 63.935 63.200 0.004 0.000 1.071 432 S HN 1.498 nan 8.310 nan 0.000 0.478 433 G N 5.775 114.565 108.800 -0.015 0.000 3.609 433 G HA2 -0.373 3.539 3.960 -0.080 0.000 0.370 433 G HA3 -0.373 3.539 3.960 -0.080 0.000 0.370 433 G C 0.823 175.713 174.900 -0.017 0.000 1.603 433 G CA 1.048 46.139 45.100 -0.015 0.000 1.576 433 G HN 0.974 nan 8.290 nan 0.000 0.800 434 M N 3.514 123.107 119.600 -0.011 0.000 2.842 434 M HA 0.230 4.662 4.480 -0.080 0.000 0.314 434 M C 1.017 177.309 176.300 -0.013 0.000 1.646 434 M CA 0.185 55.479 55.300 -0.010 0.000 1.484 434 M CB -0.876 31.721 32.600 -0.006 0.000 1.727 434 M HN 0.540 nan 8.290 nan 0.000 0.468 435 L N 4.163 125.375 121.223 -0.019 0.000 2.699 435 L HA 0.448 4.740 4.340 -0.080 0.000 0.283 435 L C 0.330 177.190 176.870 -0.016 0.000 1.166 435 L CA -0.513 54.312 54.840 -0.024 0.000 1.043 435 L CB -1.179 40.860 42.059 -0.033 0.000 1.369 435 L HN 0.613 nan 8.230 nan 0.000 0.462 436 G N 4.223 113.016 108.800 -0.011 0.000 2.644 436 G HA2 0.721 4.633 3.960 -0.080 0.000 0.307 436 G HA3 0.721 4.633 3.960 -0.080 0.000 0.307 436 G C -0.617 174.284 174.900 0.001 0.000 1.250 436 G CA -1.109 43.989 45.100 -0.004 0.000 0.996 436 G HN 0.742 nan 8.290 nan 0.000 0.489 437 M N -0.087 119.519 119.600 0.010 0.000 2.598 437 M HA 0.763 5.194 4.480 -0.080 0.000 0.317 437 M C -0.851 175.470 176.300 0.036 0.000 1.201 437 M CA -0.825 54.490 55.300 0.026 0.000 0.971 437 M CB 1.988 34.605 32.600 0.029 0.000 1.657 437 M HN 0.267 nan 8.290 nan 0.000 0.470 438 V N 2.334 122.286 119.914 0.063 0.000 2.881 438 V HA 0.548 4.620 4.120 -0.080 0.000 0.303 438 V C 0.118 176.233 176.094 0.034 0.000 1.070 438 V CA 0.316 62.651 62.300 0.059 0.000 1.074 438 V CB 1.713 33.602 31.823 0.110 0.000 1.012 438 V HN 1.084 nan 8.190 nan 0.000 0.482 439 S N 2.718 118.428 115.700 0.015 0.000 2.588 439 S HA 0.696 5.118 4.470 -0.080 0.000 0.275 439 S C -0.256 174.338 174.600 -0.010 0.000 1.130 439 S CA -0.301 57.900 58.200 0.001 0.000 0.855 439 S CB 1.574 64.774 63.200 0.000 0.000 1.116 439 S HN 1.166 nan 8.310 nan 0.000 0.472 440 G N 0.350 109.139 108.800 -0.019 0.000 2.361 440 G HA2 0.473 4.384 3.960 -0.080 0.000 0.260 440 G HA3 0.473 4.384 3.960 -0.080 0.000 0.260 440 G C 0.252 175.142 174.900 -0.015 0.000 1.261 440 G CA -0.652 44.434 45.100 -0.024 0.000 0.897 440 G HN 0.754 nan 8.290 nan 0.000 0.499 441 L N 2.783 123.999 121.223 -0.012 0.000 2.590 441 L HA 0.259 4.550 4.340 -0.080 0.000 0.227 441 L C 2.346 179.211 176.870 -0.009 0.000 1.099 441 L CA -0.067 54.768 54.840 -0.008 0.000 0.872 441 L CB 0.070 42.128 42.059 -0.002 0.000 1.088 441 L HN 0.561 nan 8.230 nan 0.000 0.479 442 I N 0.078 120.643 120.570 -0.008 0.000 2.500 442 I HA -0.232 3.890 4.170 -0.080 0.000 0.252 442 I C 2.638 178.754 176.117 -0.001 0.000 1.142 442 I CA 1.221 62.518 61.300 -0.006 0.000 1.451 442 I CB 0.134 38.130 38.000 -0.007 0.000 1.093 442 I HN 0.319 nan 8.210 nan 0.000 0.430 443 S N -0.516 115.183 115.700 -0.002 0.000 2.402 443 S HA -0.204 4.218 4.470 -0.080 0.000 0.233 443 S C 1.042 175.643 174.600 0.003 0.000 1.030 443 S CA 1.171 59.373 58.200 0.003 0.000 1.003 443 S CB -0.339 62.861 63.200 0.000 0.000 0.813 443 S HN 0.381 nan 8.310 nan 0.000 0.477 444 D N 2.116 122.513 120.400 -0.004 0.000 3.163 444 D HA 0.334 4.926 4.640 -0.080 0.000 0.284 444 D C -0.063 176.228 176.300 -0.015 0.000 1.368 444 D CA 0.087 54.083 54.000 -0.008 0.000 0.895 444 D CB 0.650 41.444 40.800 -0.011 0.000 1.061 444 D HN 0.574 nan 8.370 nan 0.000 0.496 445 S N -0.276 115.419 115.700 -0.008 0.000 2.704 445 S HA 0.566 4.987 4.470 -0.080 0.000 0.296 445 S C -0.606 173.997 174.600 0.005 0.000 1.138 445 S CA -0.907 57.283 58.200 -0.017 0.000 0.875 445 S CB 3.038 66.226 63.200 -0.020 0.000 1.151 445 S HN -0.001 nan 8.310 nan 0.000 0.500 446 Q N 0.840 120.644 119.800 0.007 0.000 2.316 446 Q HA 0.596 4.887 4.340 -0.080 0.000 0.264 446 Q C -1.387 174.651 176.000 0.064 0.000 0.987 446 Q CA -0.612 55.218 55.803 0.044 0.000 0.852 446 Q CB 0.929 29.698 28.738 0.051 0.000 1.287 446 Q HN 0.706 nan 8.270 nan 0.000 0.448 447 I N 3.428 124.048 120.570 0.084 0.000 2.359 447 I HA 0.516 4.638 4.170 -0.080 0.000 0.294 447 I C -0.193 175.982 176.117 0.097 0.000 0.987 447 I CA -0.358 60.980 61.300 0.063 0.000 1.225 447 I CB 1.202 39.239 38.000 0.063 0.000 1.366 447 I HN 0.658 nan 8.210 nan 0.000 0.466 448 T N 4.292 118.872 114.554 0.043 0.000 2.903 448 T HA 0.855 5.156 4.350 -0.080 0.000 0.299 448 T C -0.630 173.981 174.700 -0.149 0.000 1.093 448 T CA -0.650 61.498 62.100 0.080 0.000 1.002 448 T CB 2.577 71.603 68.868 0.264 0.000 1.127 448 T HN 0.763 nan 8.240 nan 0.000 0.488 449 A N 0.652 123.268 122.820 -0.340 0.000 2.539 449 A HA 0.709 4.981 4.320 -0.080 0.000 0.296 449 A C 1.114 178.071 177.584 -1.045 0.000 1.073 449 A CA -0.276 51.260 52.037 -0.835 0.000 0.700 449 A CB 1.141 19.598 19.000 -0.905 0.000 1.296 449 A HN 0.911 nan 8.150 nan 0.000 0.405 450 S N 0.600 115.281 115.700 -1.698 0.000 2.383 450 S HA -0.225 4.196 4.470 -0.080 0.000 0.229 450 S C 0.868 175.175 174.600 -0.488 0.000 1.030 450 S CA 1.740 59.113 58.200 -1.379 0.000 1.002 450 S CB -0.680 61.664 63.200 -1.427 0.000 0.829 450 S HN 0.997 nan 8.310 nan 0.000 0.467 451 N N 0.899 119.437 118.700 -0.270 0.000 2.238 451 N HA 0.101 4.793 4.740 -0.080 0.000 0.222 451 N C 1.553 177.112 175.510 0.082 0.000 1.133 451 N CA -0.062 52.956 53.050 -0.054 0.000 0.854 451 N CB -0.065 38.411 38.487 -0.018 0.000 1.041 451 N HN 0.690 nan 8.380 nan 0.000 0.510 452 Q N 0.728 120.587 119.800 0.098 0.000 2.170 452 Q HA -0.016 4.276 4.340 -0.080 0.000 0.203 452 Q C 1.304 177.415 176.000 0.185 0.000 0.976 452 Q CA 1.277 57.270 55.803 0.316 0.000 0.858 452 Q CB -0.353 28.594 28.738 0.349 0.000 0.907 452 Q HN 0.313 nan 8.270 nan 0.000 0.433 453 G N 1.917 110.775 108.800 0.097 0.000 2.591 453 G HA2 -0.376 3.535 3.960 -0.080 0.000 0.298 453 G HA3 -0.376 3.535 3.960 -0.080 0.000 0.298 453 G C 0.004 174.934 174.900 0.051 0.000 1.195 453 G CA 0.432 45.567 45.100 0.060 0.000 0.989 453 G HN 0.475 nan 8.290 nan 0.000 0.551 454 D N 1.133 121.548 120.400 0.025 0.000 2.363 454 D HA 0.081 4.673 4.640 -0.080 0.000 0.220 454 D C 1.575 177.865 176.300 -0.017 0.000 0.994 454 D CA 0.585 54.590 54.000 0.007 0.000 0.890 454 D CB 0.016 40.812 40.800 -0.006 0.000 0.906 454 D HN 0.516 nan 8.370 nan 0.000 0.530 455 R N 1.513 121.992 120.500 -0.035 0.000 2.347 455 R HA 0.092 4.384 4.340 -0.080 0.000 0.304 455 R C -0.548 175.684 176.300 -0.113 0.000 1.072 455 R CA -0.342 55.667 56.100 -0.152 0.000 0.980 455 R CB 0.273 30.376 30.300 -0.328 0.000 0.986 455 R HN -0.205 nan 8.270 nan 0.000 0.448 456 N N 5.175 123.799 118.700 -0.127 0.000 2.521 456 N HA 0.028 4.719 4.740 -0.080 0.000 0.236 456 N C -1.124 174.349 175.510 -0.061 0.000 1.067 456 N CA -0.072 52.959 53.050 -0.031 0.000 0.939 456 N CB 0.391 38.872 38.487 -0.010 0.000 1.201 456 N HN 0.409 nan 8.380 nan 0.000 0.511 457 W N 2.339 123.644 121.300 0.009 0.000 2.181 457 W HA 0.221 4.827 4.660 -0.089 0.000 0.335 457 W C 0.906 177.428 176.519 0.005 0.000 1.310 457 W CA -0.174 57.174 57.345 0.005 0.000 1.226 457 W CB 0.477 29.929 29.460 -0.013 0.000 1.155 457 W HN 0.143 nan 8.180 nan 0.000 0.565 458 M N 4.004 123.747 119.600 0.240 0.000 2.716 458 M HA 0.227 4.659 4.480 -0.080 0.000 0.307 458 M C -1.565 174.830 176.300 0.158 0.000 1.223 458 M CA -1.989 53.400 55.300 0.149 0.000 0.871 458 M CB 1.890 34.536 32.600 0.075 0.000 1.739 458 M HN 0.075 nan 8.290 nan 0.000 0.475 459 P HA -0.225 nan 4.420 nan 0.000 0.216 459 P C 0.925 178.273 177.300 0.080 0.000 1.150 459 P CA 1.436 64.581 63.100 0.074 0.000 0.843 459 P CB -0.139 31.586 31.700 0.041 0.000 0.787 460 E N -0.777 119.468 120.200 0.074 0.000 2.265 460 E HA -0.171 4.131 4.350 -0.080 0.000 0.196 460 E C 1.128 177.786 176.600 0.097 0.000 0.996 460 E CA 1.030 57.469 56.400 0.065 0.000 0.832 460 E CB -1.089 28.636 29.700 0.042 0.000 0.756 460 E HN 0.336 nan 8.360 nan 0.000 0.491 461 N N 1.258 120.053 118.700 0.158 0.000 2.457 461 N HA 0.005 4.697 4.740 -0.080 0.000 0.180 461 N C 2.053 177.758 175.510 0.325 0.000 1.050 461 N CA 1.237 54.438 53.050 0.251 0.000 0.906 461 N CB 0.236 38.920 38.487 0.327 0.000 0.968 461 N HN 0.538 nan 8.380 nan 0.000 0.445 462 I N -3.113 117.587 120.570 0.216 0.000 4.227 462 I HA 0.272 4.394 4.170 -0.080 0.000 0.334 462 I C 0.742 176.896 176.117 0.061 0.000 1.341 462 I CA -0.458 60.916 61.300 0.122 0.000 1.123 462 I CB 0.514 38.517 38.000 0.004 0.000 1.097 462 I HN -0.231 nan 8.210 nan 0.000 0.399 463 R N 2.300 122.835 120.500 0.057 0.000 2.734 463 R HA 0.286 4.578 4.340 -0.080 0.000 0.266 463 R C -0.136 176.174 176.300 0.017 0.000 1.044 463 R CA -0.348 55.767 56.100 0.025 0.000 1.128 463 R CB 0.576 30.889 30.300 0.021 0.000 1.010 463 R HN 0.328 nan 8.270 nan 0.000 0.461 464 L N 4.617 125.836 121.223 -0.007 0.000 2.559 464 L HA -0.205 4.086 4.340 -0.080 0.000 0.282 464 L C 1.617 178.479 176.870 -0.014 0.000 1.232 464 L CA 0.225 55.053 54.840 -0.020 0.000 0.885 464 L CB 0.299 42.331 42.059 -0.045 0.000 1.131 464 L HN 0.759 nan 8.230 nan 0.000 0.498 465 V N 0.277 120.180 119.914 -0.018 0.000 0.595 465 V HA -0.434 3.637 4.120 -0.080 0.000 0.063 465 V C 1.760 177.853 176.094 -0.002 0.000 2.679 465 V CA 2.265 64.553 62.300 -0.021 0.000 3.697 465 V CB -1.942 29.863 31.823 -0.029 0.000 1.169 465 V HN 1.044 nan 8.190 nan 0.000 1.121 466 T N 0.622 115.182 114.554 0.011 0.000 2.614 466 T HA -0.048 4.254 4.350 -0.080 0.000 0.263 466 T C 1.028 175.743 174.700 0.026 0.000 1.055 466 T CA 1.808 63.919 62.100 0.018 0.000 1.162 466 T CB -0.145 68.738 68.868 0.024 0.000 0.863 466 T HN 1.087 nan 8.240 nan 0.000 0.414 467 S N 0.837 116.565 115.700 0.046 0.000 2.707 467 S HA 0.354 4.775 4.470 -0.080 0.000 0.276 467 S C 1.139 175.771 174.600 0.054 0.000 1.179 467 S CA -1.010 57.223 58.200 0.054 0.000 0.992 467 S CB 1.132 64.386 63.200 0.090 0.000 1.030 467 S HN 0.278 nan 8.310 nan 0.000 0.554 468 R N 0.032 120.562 120.500 0.051 0.000 2.093 468 R HA 0.042 4.334 4.340 -0.080 0.000 0.224 468 R C 1.414 177.767 176.300 0.088 0.000 1.101 468 R CA 1.507 57.639 56.100 0.053 0.000 0.979 468 R CB -0.927 29.388 30.300 0.025 0.000 0.877 468 R HN 0.764 nan 8.270 nan 0.000 0.441 469 T N -1.057 113.562 114.554 0.109 0.000 2.999 469 T HA 0.259 4.561 4.350 -0.080 0.000 0.247 469 T C 1.022 175.821 174.700 0.165 0.000 1.012 469 T CA 0.381 62.570 62.100 0.147 0.000 1.048 469 T CB 0.652 69.630 68.868 0.185 0.000 1.020 469 T HN 0.512 nan 8.240 nan 0.000 0.478 470 G N 1.374 110.294 108.800 0.201 0.000 2.552 470 G HA2 -0.258 3.654 3.960 -0.080 0.000 0.265 470 G HA3 -0.258 3.654 3.960 -0.080 0.000 0.265 470 G C -0.472 174.634 174.900 0.344 0.000 1.234 470 G CA -0.047 45.201 45.100 0.246 0.000 0.944 470 G HN 0.510 nan 8.290 nan 0.000 0.568 471 W N 2.256 123.515 121.300 -0.068 0.000 2.216 471 W HA 0.620 5.230 4.660 -0.084 0.000 0.326 471 W C 0.388 176.849 176.519 -0.096 0.000 1.319 471 W CA 0.129 57.313 57.345 -0.268 0.000 1.213 471 W CB 0.322 29.482 29.460 -0.499 0.000 1.171 471 W HN 1.247 nan 8.180 nan 0.000 0.557 472 A N 6.980 129.526 122.820 -0.457 0.000 2.386 472 A HA 0.849 5.121 4.320 -0.080 0.000 0.311 472 A C -1.828 175.281 177.584 -0.791 0.000 1.068 472 A CA -0.786 50.954 52.037 -0.495 0.000 0.743 472 A CB 1.110 20.054 19.000 -0.093 0.000 1.258 472 A HN 0.666 nan 8.150 nan 0.000 0.429 473 L N 2.817 123.601 121.223 -0.732 0.000 2.401 473 L HA 0.541 4.833 4.340 -0.080 0.000 0.266 473 L C -2.278 174.381 176.870 -0.351 0.000 0.991 473 L CA -2.151 52.321 54.840 -0.613 0.000 0.818 473 L CB 3.013 44.513 42.059 -0.933 0.000 1.321 473 L HN 0.531 nan 8.230 nan 0.000 0.413 474 P HA 0.162 nan 4.420 nan 0.000 0.272 474 P C -2.689 174.584 177.300 -0.045 0.000 1.240 474 P CA -1.224 61.791 63.100 -0.142 0.000 0.791 474 P CB -0.436 31.208 31.700 -0.093 0.000 0.978 475 P HA 0.064 nan 4.420 nan 0.000 0.269 475 P C -0.370 176.849 177.300 -0.136 0.000 1.215 475 P CA 0.273 63.322 63.100 -0.085 0.000 0.780 475 P CB 0.537 32.187 31.700 -0.082 0.000 0.898 476 S N 1.532 117.075 115.700 -0.262 0.000 2.548 476 S HA 0.499 4.921 4.470 -0.080 0.000 0.276 476 S C -1.876 172.515 174.600 -0.347 0.000 1.129 476 S CA -1.364 56.594 58.200 -0.404 0.000 0.931 476 S CB 1.162 63.956 63.200 -0.677 0.000 1.068 476 S HN 0.296 nan 8.310 nan 0.000 0.480 477 P HA 0.087 nan 4.420 nan 0.000 0.241 477 P C -0.072 177.165 177.300 -0.106 0.000 1.191 477 P CA 0.513 63.525 63.100 -0.147 0.000 0.771 477 P CB -0.283 31.367 31.700 -0.084 0.000 0.929 478 H N -1.571 117.420 119.070 -0.131 0.000 2.731 478 H HA 0.543 5.051 4.556 -0.079 0.000 0.368 478 H C -2.932 172.277 175.328 -0.199 0.000 1.168 478 H CA -2.918 53.058 56.048 -0.120 0.000 1.181 478 H CB 0.962 30.681 29.762 -0.072 0.000 1.743 478 H HN -0.299 nan 8.280 nan 0.000 0.547 479 P HA -0.034 nan 4.420 nan 0.000 0.266 479 P C -0.632 176.736 177.300 0.113 0.000 1.195 479 P CA 0.269 63.380 63.100 0.018 0.000 0.768 479 P CB 0.051 31.796 31.700 0.074 0.000 0.838 480 Y N 1.836 122.227 120.300 0.151 0.000 2.702 480 Y HA 0.094 4.595 4.550 -0.082 0.000 0.336 480 Y C 1.069 177.072 175.900 0.172 0.000 1.235 480 Y CA 0.816 59.003 58.100 0.145 0.000 1.492 480 Y CB -0.174 38.339 38.460 0.089 0.000 1.308 480 Y HN 0.184 nan 8.280 nan 0.000 0.589 481 I N 2.548 123.319 120.570 0.335 0.000 2.418 481 I HA 0.184 4.306 4.170 -0.080 0.000 0.287 481 I C 0.237 176.503 176.117 0.249 0.000 1.008 481 I CA -0.707 60.737 61.300 0.240 0.000 1.104 481 I CB 1.306 39.394 38.000 0.147 0.000 1.264 481 I HN 0.778 nan 8.210 nan 0.000 0.438 482 N N 3.685 122.569 118.700 0.307 0.000 2.735 482 N HA -0.159 4.533 4.740 -0.080 0.000 0.248 482 N C -0.610 175.068 175.510 0.279 0.000 1.083 482 N CA 0.326 53.600 53.050 0.374 0.000 0.703 482 N CB -0.141 38.507 38.487 0.268 0.000 1.005 482 N HN 0.549 nan 8.380 nan 0.000 0.550 483 E N 0.877 121.203 120.200 0.209 0.000 2.179 483 E HA 0.417 4.719 4.350 -0.080 0.000 0.275 483 E C -0.181 176.352 176.600 -0.112 0.000 0.945 483 E CA -0.292 56.084 56.400 -0.040 0.000 0.792 483 E CB 1.047 30.715 29.700 -0.054 0.000 1.125 483 E HN 0.338 nan 8.360 nan 0.000 0.397 484 W N 2.054 123.152 121.300 -0.337 0.000 3.213 484 W HA 0.518 5.130 4.660 -0.080 0.000 0.318 484 W C -1.856 174.084 176.519 -0.965 0.000 1.248 484 W CA -0.967 55.901 57.345 -0.796 0.000 1.187 484 W CB 0.485 29.134 29.460 -1.352 0.000 1.403 484 W HN 0.308 nan 8.180 nan 0.000 0.556 485 L N 2.647 123.355 121.223 -0.859 0.000 2.333 485 L HA 0.450 4.742 4.340 -0.080 0.000 0.280 485 L C -0.379 176.270 176.870 -0.368 0.000 1.004 485 L CA -0.506 53.710 54.840 -1.040 0.000 0.820 485 L CB 1.916 43.067 42.059 -1.513 0.000 1.247 485 L HN 0.559 nan 8.230 nan 0.000 0.416 486 Q N 3.863 123.575 119.800 -0.147 0.000 2.322 486 Q HA 0.629 4.921 4.340 -0.080 0.000 0.265 486 Q C -1.774 174.242 176.000 0.026 0.000 0.985 486 Q CA -0.770 55.050 55.803 0.028 0.000 0.849 486 Q CB 1.857 30.696 28.738 0.169 0.000 1.274 486 Q HN 0.608 nan 8.270 nan 0.000 0.449 487 V N 4.102 124.060 119.914 0.073 0.000 2.328 487 V HA 0.177 4.249 4.120 -0.080 0.000 0.278 487 V C -0.569 175.579 176.094 0.090 0.000 1.021 487 V CA -0.707 61.627 62.300 0.057 0.000 0.838 487 V CB 1.355 33.194 31.823 0.026 0.000 0.999 487 V HN 0.745 nan 8.190 nan 0.000 0.447 488 D N 4.469 124.885 120.400 0.026 0.000 2.428 488 D HA 0.294 4.886 4.640 -0.080 0.000 0.221 488 D C 0.897 177.059 176.300 -0.231 0.000 1.123 488 D CA -0.248 53.616 54.000 -0.227 0.000 0.869 488 D CB 1.327 42.047 40.800 -0.134 0.000 1.032 488 D HN 0.423 nan 8.370 nan 0.000 0.506 489 L N 3.072 124.136 121.223 -0.264 0.000 2.456 489 L HA 0.078 4.370 4.340 -0.080 0.000 0.224 489 L C 2.033 178.804 176.870 -0.165 0.000 1.148 489 L CA 0.871 55.614 54.840 -0.162 0.000 0.825 489 L CB -0.279 41.711 42.059 -0.116 0.000 0.937 489 L HN 0.765 nan 8.230 nan 0.000 0.450 490 G N -0.975 107.673 108.800 -0.252 0.000 2.317 490 G HA2 -0.221 3.691 3.960 -0.080 0.000 0.227 490 G HA3 -0.221 3.691 3.960 -0.080 0.000 0.227 490 G C 0.086 174.897 174.900 -0.149 0.000 1.042 490 G CA 0.183 45.179 45.100 -0.173 0.000 0.623 490 G HN 0.388 nan 8.290 nan 0.000 0.509 491 D N -0.297 120.020 120.400 -0.138 0.000 2.626 491 D HA 0.363 4.955 4.640 -0.080 0.000 0.278 491 D C -0.834 175.414 176.300 -0.088 0.000 1.211 491 D CA -0.688 53.255 54.000 -0.094 0.000 0.903 491 D CB 1.257 42.026 40.800 -0.052 0.000 1.408 491 D HN 0.239 nan 8.370 nan 0.000 0.454 492 E N 0.894 121.066 120.200 -0.047 0.000 2.324 492 E HA 0.185 4.487 4.350 -0.080 0.000 0.271 492 E C -0.848 175.745 176.600 -0.013 0.000 1.028 492 E CA 0.337 56.725 56.400 -0.021 0.000 0.890 492 E CB 0.659 30.360 29.700 0.001 0.000 1.004 492 E HN 0.159 nan 8.360 nan 0.000 0.431 493 K N 2.863 123.261 120.400 -0.004 0.000 2.409 493 K HA 0.454 4.725 4.320 -0.080 0.000 0.252 493 K C -0.821 175.789 176.600 0.017 0.000 1.036 493 K CA -0.950 55.339 56.287 0.002 0.000 0.871 493 K CB 1.188 33.686 32.500 -0.003 0.000 1.374 493 K HN 0.377 nan 8.250 nan 0.000 0.459 494 I N 2.432 123.011 120.570 0.016 0.000 2.371 494 I HA 0.221 4.343 4.170 -0.080 0.000 0.290 494 I C -0.382 175.754 176.117 0.031 0.000 1.028 494 I CA -0.480 60.834 61.300 0.023 0.000 1.345 494 I CB 0.821 38.831 38.000 0.016 0.000 1.407 494 I HN 0.215 nan 8.210 nan 0.000 0.501 495 V N 8.006 127.955 119.914 0.058 0.000 2.487 495 V HA 0.473 4.545 4.120 -0.080 0.000 0.298 495 V C 0.623 176.757 176.094 0.065 0.000 1.028 495 V CA -0.686 61.667 62.300 0.087 0.000 0.860 495 V CB 1.829 33.761 31.823 0.180 0.000 0.991 495 V HN 0.888 nan 8.190 nan 0.000 0.427 496 R N 2.367 122.779 120.500 -0.147 0.000 2.541 496 R HA 0.650 4.942 4.340 -0.080 0.000 0.332 496 R C 0.347 176.069 176.300 -0.963 0.000 0.951 496 R CA 0.325 56.194 56.100 -0.385 0.000 1.136 496 R CB 1.177 31.406 30.300 -0.119 0.000 1.449 496 R HN 0.860 nan 8.270 nan 0.000 0.531 497 G N -0.007 108.218 108.800 -0.957 0.000 2.547 497 G HA2 0.447 4.359 3.960 -0.080 0.000 0.291 497 G HA3 0.447 4.359 3.960 -0.080 0.000 0.291 497 G C -2.108 172.635 174.900 -0.262 0.000 1.471 497 G CA -0.315 44.294 45.100 -0.817 0.000 0.798 497 G HN 0.075 nan 8.290 nan 0.000 0.504 498 V N 1.023 120.904 119.914 -0.055 0.000 2.638 498 V HA 0.715 4.787 4.120 -0.080 0.000 0.306 498 V C -0.746 175.351 176.094 0.005 0.000 1.052 498 V CA -0.947 61.381 62.300 0.047 0.000 0.885 498 V CB 1.469 33.390 31.823 0.164 0.000 0.999 498 V HN 0.652 nan 8.190 nan 0.000 0.424 499 I N 7.802 128.353 120.570 -0.032 0.000 2.321 499 I HA 0.482 4.603 4.170 -0.080 0.000 0.291 499 I C 0.014 176.104 176.117 -0.045 0.000 0.998 499 I CA -0.451 60.823 61.300 -0.044 0.000 1.227 499 I CB 1.355 39.303 38.000 -0.087 0.000 1.368 499 I HN 0.595 nan 8.210 nan 0.000 0.466 500 I N 3.480 124.028 120.570 -0.037 0.000 2.562 500 I HA 0.684 4.806 4.170 -0.080 0.000 0.301 500 I C -0.776 175.313 176.117 -0.047 0.000 1.003 500 I CA -0.542 60.717 61.300 -0.068 0.000 1.127 500 I CB 1.905 39.819 38.000 -0.143 0.000 1.304 500 I HN 0.640 nan 8.210 nan 0.000 0.446 501 Q N 3.036 122.812 119.800 -0.039 0.000 2.416 501 Q HA 0.598 4.890 4.340 -0.080 0.000 0.281 501 Q C -0.631 175.385 176.000 0.027 0.000 1.067 501 Q CA -0.715 55.072 55.803 -0.027 0.000 0.809 501 Q CB 2.597 31.311 28.738 -0.040 0.000 1.418 501 Q HN 1.018 nan 8.270 nan 0.000 0.411 502 G N 0.264 109.105 108.800 0.069 0.000 2.531 502 G HA2 0.745 4.657 3.960 -0.080 0.000 0.253 502 G HA3 0.745 4.657 3.960 -0.080 0.000 0.253 502 G C -0.268 174.733 174.900 0.168 0.000 1.439 502 G CA 0.105 45.317 45.100 0.186 0.000 1.056 502 G HN 0.754 nan 8.290 nan 0.000 0.555 503 G N -1.906 107.038 108.800 0.240 0.000 2.619 503 G HA2 0.563 4.475 3.960 -0.080 0.000 0.305 503 G HA3 0.563 4.475 3.960 -0.080 0.000 0.305 503 G C -1.611 173.433 174.900 0.239 0.000 1.330 503 G CA -0.741 44.492 45.100 0.221 0.000 0.789 503 G HN 0.504 nan 8.290 nan 0.000 0.487 504 K N -0.152 120.347 120.400 0.164 0.000 2.270 504 K HA 0.456 4.728 4.320 -0.080 0.000 0.255 504 K C -1.612 175.042 176.600 0.091 0.000 0.936 504 K CA -0.731 55.604 56.287 0.080 0.000 0.809 504 K CB 2.182 34.700 32.500 0.029 0.000 1.131 504 K HN 0.589 nan 8.250 nan 0.000 0.427 505 H N 2.555 121.608 119.070 -0.028 0.000 2.791 505 H HA 0.236 4.742 4.556 -0.084 0.000 0.272 505 H C -0.788 174.517 175.328 -0.038 0.000 1.188 505 H CA -0.132 55.899 56.048 -0.028 0.000 1.436 505 H CB 0.099 29.838 29.762 -0.038 0.000 1.467 505 H HN 0.602 nan 8.280 nan 0.000 0.500 506 R N 3.211 123.644 120.500 -0.113 0.000 3.336 506 R HA -0.267 4.025 4.340 -0.080 0.000 0.260 506 R C 0.313 176.592 176.300 -0.036 0.000 1.032 506 R CA 1.054 57.110 56.100 -0.075 0.000 0.693 506 R CB -1.275 28.987 30.300 -0.062 0.000 1.134 506 R HN 0.994 nan 8.270 nan 0.000 0.433 507 E N -1.165 119.009 120.200 -0.044 0.000 3.801 507 E HA -0.281 4.021 4.350 -0.080 0.000 0.319 507 E C -0.953 175.607 176.600 -0.066 0.000 0.784 507 E CA 1.015 57.380 56.400 -0.059 0.000 1.183 507 E CB -0.415 29.259 29.700 -0.044 0.000 1.601 507 E HN 0.469 nan 8.360 nan 0.000 0.441 508 N N 1.535 120.215 118.700 -0.033 0.000 2.422 508 N HA 0.165 4.856 4.740 -0.080 0.000 0.264 508 N C -0.906 174.563 175.510 -0.069 0.000 1.063 508 N CA 0.111 53.140 53.050 -0.035 0.000 0.959 508 N CB 1.120 39.614 38.487 0.012 0.000 1.087 508 N HN 0.123 nan 8.380 nan 0.000 0.483 509 K N 1.181 121.501 120.400 -0.132 0.000 2.276 509 K HA 0.356 4.627 4.320 -0.080 0.000 0.285 509 K C -0.328 176.272 176.600 -0.001 0.000 1.062 509 K CA -0.579 55.614 56.287 -0.157 0.000 0.918 509 K CB 0.713 33.019 32.500 -0.324 0.000 1.055 509 K HN 0.313 nan 8.250 nan 0.000 0.477 510 V N 0.720 120.686 119.914 0.087 0.000 2.823 510 V HA 0.830 4.902 4.120 -0.080 0.000 0.312 510 V C -0.808 175.385 176.094 0.165 0.000 1.072 510 V CA -1.074 61.213 62.300 -0.021 0.000 0.937 510 V CB 0.818 32.603 31.823 -0.063 0.000 1.013 510 V HN 0.713 nan 8.190 nan 0.000 0.430 511 F N 0.907 120.869 119.950 0.019 0.000 2.693 511 F HA 0.718 5.192 4.527 -0.088 0.000 0.309 511 F C -0.717 175.085 175.800 0.003 0.000 1.129 511 F CA -1.350 56.661 58.000 0.019 0.000 0.948 511 F CB 2.004 41.035 39.000 0.051 0.000 1.315 511 F HN 0.780 nan 8.300 nan 0.000 0.447 512 M N 2.753 122.477 119.600 0.207 0.000 2.217 512 M HA 0.399 4.831 4.480 -0.080 0.000 0.354 512 M C 0.333 176.808 176.300 0.291 0.000 1.225 512 M CA -0.139 55.252 55.300 0.151 0.000 1.137 512 M CB 1.017 33.650 32.600 0.055 0.000 1.576 512 M HN 0.799 nan 8.290 nan 0.000 0.461 513 R N 2.535 123.182 120.500 0.245 0.000 2.279 513 R HA 0.279 4.570 4.340 -0.080 0.000 0.195 513 R C -0.388 176.086 176.300 0.290 0.000 0.905 513 R CA 0.348 56.609 56.100 0.268 0.000 1.044 513 R CB 0.599 30.982 30.300 0.140 0.000 1.056 513 R HN 0.521 nan 8.270 nan 0.000 0.535 514 K N -0.011 120.595 120.400 0.343 0.000 2.578 514 K HA 0.322 4.594 4.320 -0.080 0.000 0.269 514 K C -1.848 175.055 176.600 0.505 0.000 0.941 514 K CA -0.573 55.933 56.287 0.366 0.000 0.847 514 K CB 1.390 34.015 32.500 0.209 0.000 1.397 514 K HN -0.078 nan 8.250 nan 0.000 0.422 515 F N -0.732 119.358 119.950 0.233 0.000 2.719 515 F HA 0.630 5.112 4.527 -0.075 0.000 0.309 515 F C -1.402 174.586 175.800 0.313 0.000 1.138 515 F CA -0.985 57.169 58.000 0.257 0.000 0.943 515 F CB 1.178 40.317 39.000 0.232 0.000 1.304 515 F HN 0.273 nan 8.300 nan 0.000 0.445 516 K N 1.763 122.377 120.400 0.356 0.000 2.238 516 K HA 0.805 5.077 4.320 -0.080 0.000 0.239 516 K C -1.351 175.459 176.600 0.349 0.000 0.987 516 K CA -0.940 55.504 56.287 0.262 0.000 0.857 516 K CB 2.629 35.229 32.500 0.167 0.000 1.154 516 K HN 0.659 nan 8.250 nan 0.000 0.439 517 I N 1.381 122.101 120.570 0.250 0.000 2.436 517 I HA 0.412 4.533 4.170 -0.080 0.000 0.289 517 I C -0.740 175.490 176.117 0.188 0.000 1.010 517 I CA -0.839 60.575 61.300 0.190 0.000 1.098 517 I CB 2.004 39.968 38.000 -0.059 0.000 1.266 517 I HN 0.612 nan 8.210 nan 0.000 0.434 518 A N 6.108 129.062 122.820 0.224 0.000 2.340 518 A HA 0.880 5.151 4.320 -0.080 0.000 0.331 518 A C -1.316 176.537 177.584 0.449 0.000 1.140 518 A CA -0.370 51.801 52.037 0.222 0.000 0.801 518 A CB 1.140 20.168 19.000 0.046 0.000 1.234 518 A HN 0.691 nan 8.150 nan 0.000 0.469 519 Y N -0.745 119.786 120.300 0.384 0.000 2.581 519 Y HA 0.861 5.362 4.550 -0.081 0.000 0.345 519 Y C -0.350 175.688 175.900 0.229 0.000 1.036 519 Y CA -1.095 57.220 58.100 0.359 0.000 1.042 519 Y CB 1.434 39.995 38.460 0.168 0.000 1.289 519 Y HN 0.838 nan 8.280 nan 0.000 0.471 520 S N 0.717 116.495 115.700 0.131 0.000 2.543 520 S HA 0.342 4.764 4.470 -0.080 0.000 0.274 520 S C -0.926 173.692 174.600 0.031 0.000 1.149 520 S CA -0.744 57.280 58.200 -0.293 0.000 0.866 520 S CB 1.067 63.461 63.200 -1.343 0.000 1.111 520 S HN 0.786 nan 8.310 nan 0.000 0.457 521 N N 2.265 120.956 118.700 -0.014 0.000 2.415 521 N HA 0.035 4.727 4.740 -0.080 0.000 0.176 521 N C 0.885 176.479 175.510 0.140 0.000 1.042 521 N CA 1.003 54.109 53.050 0.093 0.000 0.902 521 N CB -0.171 38.338 38.487 0.036 0.000 0.986 521 N HN 0.780 nan 8.380 nan 0.000 0.447 522 N N -1.464 117.179 118.700 -0.095 0.000 2.166 522 N HA 0.167 4.858 4.740 -0.080 0.000 0.213 522 N C 0.997 176.186 175.510 -0.535 0.000 1.222 522 N CA 0.630 53.596 53.050 -0.140 0.000 0.900 522 N CB 0.304 38.699 38.487 -0.152 0.000 1.055 522 N HN 0.039 nan 8.380 nan 0.000 0.515 523 G N -0.924 107.114 108.800 -1.270 0.000 2.179 523 G HA2 -0.295 3.617 3.960 -0.080 0.000 0.260 523 G HA3 -0.295 3.617 3.960 -0.080 0.000 0.260 523 G C 0.772 175.088 174.900 -0.974 0.000 0.977 523 G CA 0.632 44.691 45.100 -1.735 0.000 0.641 523 G HN 0.424 nan 8.290 nan 0.000 0.533 524 S N -0.617 114.584 115.700 -0.833 0.000 2.818 524 S HA 0.202 4.624 4.470 -0.080 0.000 0.251 524 S C 0.122 174.428 174.600 -0.491 0.000 1.083 524 S CA 0.037 57.957 58.200 -0.466 0.000 0.871 524 S CB 0.559 63.610 63.200 -0.249 0.000 0.831 524 S HN 0.407 nan 8.310 nan 0.000 0.470 525 D N 1.512 121.572 120.400 -0.566 0.000 2.411 525 D HA 0.242 4.833 4.640 -0.080 0.000 0.225 525 D C -1.312 174.669 176.300 -0.532 0.000 1.156 525 D CA -0.013 53.751 54.000 -0.394 0.000 0.874 525 D CB 0.410 41.055 40.800 -0.259 0.000 1.034 525 D HN 0.287 nan 8.370 nan 0.000 0.502 526 W N 2.011 123.182 121.300 -0.214 0.000 2.438 526 W HA 0.342 4.954 4.660 -0.080 0.000 0.324 526 W C 0.824 177.152 176.519 -0.319 0.000 1.119 526 W CA -0.784 56.403 57.345 -0.264 0.000 1.221 526 W CB 1.581 30.900 29.460 -0.236 0.000 1.253 526 W HN -0.143 nan 8.180 nan 0.000 0.555 527 K N 2.708 122.950 120.400 -0.265 0.000 2.328 527 K HA 0.580 4.852 4.320 -0.080 0.000 0.246 527 K C -0.427 175.952 176.600 -0.369 0.000 0.955 527 K CA -1.125 54.911 56.287 -0.420 0.000 0.817 527 K CB 1.785 33.856 32.500 -0.715 0.000 1.208 527 K HN 0.193 nan 8.250 nan 0.000 0.432 528 M N 2.725 122.240 119.600 -0.141 0.000 2.336 528 M HA 0.383 4.814 4.480 -0.080 0.000 0.342 528 M C 0.052 176.455 176.300 0.171 0.000 1.128 528 M CA -0.702 54.607 55.300 0.015 0.000 1.016 528 M CB 0.898 33.483 32.600 -0.025 0.000 1.665 528 M HN 0.504 nan 8.290 nan 0.000 0.445 529 I N 3.918 124.647 120.570 0.264 0.000 2.683 529 I HA -0.008 4.114 4.170 -0.080 0.000 0.286 529 I C 0.433 176.616 176.117 0.111 0.000 1.175 529 I CA 0.413 61.841 61.300 0.214 0.000 1.429 529 I CB 0.268 38.337 38.000 0.115 0.000 1.371 529 I HN 0.483 nan 8.210 nan 0.000 0.569 530 M N 4.834 124.482 119.600 0.080 0.000 2.573 530 M HA 0.293 4.725 4.480 -0.080 0.000 0.309 530 M C -0.172 176.111 176.300 -0.030 0.000 1.202 530 M CA -0.757 54.554 55.300 0.018 0.000 0.975 530 M CB 1.440 34.060 32.600 0.034 0.000 1.600 530 M HN 0.510 nan 8.290 nan 0.000 0.479 531 D N 0.147 120.511 120.400 -0.060 0.000 2.425 531 D HA 0.071 4.662 4.640 -0.080 0.000 0.274 531 D C 0.260 176.539 176.300 -0.034 0.000 1.242 531 D CA -0.227 53.726 54.000 -0.078 0.000 1.060 531 D CB 0.188 40.931 40.800 -0.095 0.000 1.112 531 D HN 0.416 nan 8.370 nan 0.000 0.561 532 D N -1.421 118.959 120.400 -0.033 0.000 2.265 532 D HA -0.139 4.453 4.640 -0.080 0.000 0.208 532 D C 1.874 178.170 176.300 -0.007 0.000 0.977 532 D CA 1.628 55.620 54.000 -0.013 0.000 0.871 532 D CB -0.270 40.522 40.800 -0.014 0.000 0.925 532 D HN 0.431 nan 8.370 nan 0.000 0.485 533 S N -0.590 115.103 115.700 -0.012 0.000 2.470 533 S HA -0.027 4.394 4.470 -0.080 0.000 0.225 533 S C 1.137 175.737 174.600 -0.000 0.000 1.006 533 S CA 0.457 58.653 58.200 -0.007 0.000 0.934 533 S CB 0.248 63.441 63.200 -0.012 0.000 0.778 533 S HN 0.008 nan 8.310 nan 0.000 0.517 534 K N -0.667 119.734 120.400 0.003 0.000 3.547 534 K HA -0.112 4.160 4.320 -0.080 0.000 0.309 534 K C 0.935 177.542 176.600 0.012 0.000 1.324 534 K CA 1.221 57.517 56.287 0.015 0.000 0.988 534 K CB -1.107 31.405 32.500 0.021 0.000 1.261 534 K HN 0.283 nan 8.250 nan 0.000 0.444 535 R N 0.014 120.514 120.500 0.001 0.000 2.344 535 R HA 0.217 4.509 4.340 -0.080 0.000 0.209 535 R C -0.269 176.025 176.300 -0.010 0.000 0.886 535 R CA 0.348 56.446 56.100 -0.003 0.000 1.040 535 R CB 0.527 30.824 30.300 -0.005 0.000 1.114 535 R HN 0.039 nan 8.270 nan 0.000 0.547 536 K N 0.274 120.664 120.400 -0.017 0.000 2.316 536 K HA 0.558 4.830 4.320 -0.080 0.000 0.251 536 K C -0.829 175.751 176.600 -0.034 0.000 0.934 536 K CA -0.421 55.850 56.287 -0.026 0.000 0.802 536 K CB 2.326 34.808 32.500 -0.030 0.000 1.171 536 K HN 0.003 nan 8.250 nan 0.000 0.426 537 A N 2.338 125.137 122.820 -0.035 0.000 2.488 537 A HA 0.105 4.377 4.320 -0.080 0.000 0.249 537 A C -0.194 177.346 177.584 -0.072 0.000 1.083 537 A CA 0.020 52.035 52.037 -0.037 0.000 0.768 537 A CB -0.028 18.952 19.000 -0.034 0.000 1.017 537 A HN 0.684 nan 8.150 nan 0.000 0.496 538 K N 2.333 122.665 120.400 -0.114 0.000 2.339 538 K HA 0.266 4.538 4.320 -0.080 0.000 0.286 538 K C -0.507 175.933 176.600 -0.267 0.000 1.050 538 K CA -0.008 56.111 56.287 -0.279 0.000 0.956 538 K CB 0.383 32.557 32.500 -0.543 0.000 0.990 538 K HN 0.550 nan 8.250 nan 0.000 0.475 539 S N 4.543 120.095 115.700 -0.247 0.000 2.399 539 S HA 0.271 4.693 4.470 -0.080 0.000 0.301 539 S C -0.718 173.703 174.600 -0.297 0.000 1.093 539 S CA -0.598 57.499 58.200 -0.172 0.000 1.077 539 S CB -0.085 63.074 63.200 -0.068 0.000 0.980 539 S HN 0.377 nan 8.310 nan 0.000 0.494 540 F N 1.959 121.672 119.950 -0.395 0.000 2.389 540 F HA 0.282 4.762 4.527 -0.079 0.000 0.337 540 F C 1.049 176.707 175.800 -0.237 0.000 1.112 540 F CA -0.724 57.002 58.000 -0.457 0.000 1.192 540 F CB 0.555 38.944 39.000 -1.018 0.000 1.185 540 F HN 0.367 nan 8.300 nan 0.000 0.552 541 E N 1.047 121.344 120.200 0.161 0.000 2.373 541 E HA 0.365 4.667 4.350 -0.080 0.000 0.267 541 E C 0.422 177.275 176.600 0.422 0.000 1.032 541 E CA 0.075 56.612 56.400 0.230 0.000 0.889 541 E CB 0.850 30.654 29.700 0.174 0.000 0.984 541 E HN 0.677 nan 8.360 nan 0.000 0.425 542 G N 3.141 112.192 108.800 0.419 0.000 2.531 542 G HA2 0.086 3.998 3.960 -0.080 0.000 0.253 542 G HA3 0.086 3.998 3.960 -0.080 0.000 0.253 542 G C -0.050 175.005 174.900 0.259 0.000 1.439 542 G CA -0.550 44.808 45.100 0.430 0.000 1.056 542 G HN 0.559 nan 8.290 nan 0.000 0.555 543 N N -0.671 118.143 118.700 0.190 0.000 2.424 543 N HA 0.088 4.780 4.740 -0.080 0.000 0.257 543 N C 0.560 175.959 175.510 -0.185 0.000 1.250 543 N CA 0.011 53.051 53.050 -0.018 0.000 0.946 543 N CB 1.124 39.544 38.487 -0.112 0.000 1.175 543 N HN 0.471 nan 8.380 nan 0.000 0.477 544 N N -0.609 117.875 118.700 -0.360 0.000 2.348 544 N HA -0.002 4.690 4.740 -0.080 0.000 0.183 544 N C -0.658 174.437 175.510 -0.693 0.000 1.094 544 N CA -0.038 52.803 53.050 -0.349 0.000 0.885 544 N CB 0.281 38.688 38.487 -0.134 0.000 1.065 544 N HN 0.636 nan 8.380 nan 0.000 0.472 545 N N -1.330 116.837 118.700 -0.889 0.000 2.972 545 N HA 0.067 4.759 4.740 -0.080 0.000 0.262 545 N C -0.060 175.075 175.510 -0.624 0.000 1.478 545 N CA -0.953 51.639 53.050 -0.763 0.000 0.841 545 N CB 0.239 38.583 38.487 -0.238 0.000 1.512 545 N HN 0.031 nan 8.380 nan 0.000 0.548 546 Y N -2.707 117.492 120.300 -0.169 0.000 2.516 546 Y HA 0.254 4.703 4.550 -0.169 0.000 0.291 546 Y C 0.936 176.827 175.900 -0.014 0.000 1.131 546 Y CA 1.067 59.212 58.100 0.075 0.000 1.281 546 Y CB -0.007 38.565 38.460 0.186 0.000 1.013 546 Y HN 0.705 nan 8.280 nan 0.000 0.554 547 D N 0.118 120.106 120.400 -0.687 0.000 2.597 547 D HA 0.052 4.643 4.640 -0.080 0.000 0.261 547 D C 0.074 176.177 176.300 -0.328 0.000 1.023 547 D CA 0.469 54.112 54.000 -0.595 0.000 0.927 547 D CB 0.187 40.467 40.800 -0.868 0.000 1.168 547 D HN 0.135 nan 8.370 nan 0.000 0.491 548 T N 3.449 117.830 114.554 -0.288 0.000 2.784 548 T HA 0.236 4.537 4.350 -0.080 0.000 0.291 548 T C -2.477 172.144 174.700 -0.132 0.000 0.942 548 T CA -0.878 61.116 62.100 -0.178 0.000 1.161 548 T CB 1.294 70.081 68.868 -0.135 0.000 0.885 548 T HN 0.094 nan 8.240 nan 0.000 0.534 549 P HA 0.295 nan 4.420 nan 0.000 0.275 549 P C -0.272 177.001 177.300 -0.044 0.000 1.228 549 P CA -0.365 62.687 63.100 -0.080 0.000 0.786 549 P CB 0.743 32.385 31.700 -0.097 0.000 0.927 550 E N 1.000 121.191 120.200 -0.015 0.000 2.256 550 E HA 0.376 4.678 4.350 -0.080 0.000 0.268 550 E C -1.154 175.480 176.600 0.056 0.000 0.877 550 E CA -1.039 55.385 56.400 0.040 0.000 0.757 550 E CB 1.979 31.716 29.700 0.061 0.000 1.183 550 E HN 0.242 nan 8.360 nan 0.000 0.418 551 L N 3.247 124.520 121.223 0.084 0.000 2.290 551 L HA 0.330 4.622 4.340 -0.080 0.000 0.284 551 L C -0.844 176.089 176.870 0.104 0.000 1.078 551 L CA -0.117 54.757 54.840 0.057 0.000 0.815 551 L CB 0.392 42.480 42.059 0.049 0.000 1.162 551 L HN 0.364 nan 8.230 nan 0.000 0.435 552 R N 5.423 125.992 120.500 0.115 0.000 2.320 552 R HA 0.616 4.908 4.340 -0.080 0.000 0.319 552 R C -0.681 175.689 176.300 0.115 0.000 0.969 552 R CA -0.534 55.689 56.100 0.205 0.000 0.857 552 R CB 1.211 31.691 30.300 0.300 0.000 1.160 552 R HN 0.780 nan 8.270 nan 0.000 0.491 553 A N 3.787 126.673 122.820 0.110 0.000 2.293 553 A HA 0.829 5.101 4.320 -0.080 0.000 0.302 553 A C -0.453 177.230 177.584 0.164 0.000 1.119 553 A CA -0.400 51.614 52.037 -0.037 0.000 0.823 553 A CB 0.411 19.468 19.000 0.095 0.000 1.097 553 A HN 0.611 nan 8.150 nan 0.000 0.491 554 F N -1.963 118.093 119.950 0.176 0.000 2.662 554 F HA 0.584 5.062 4.527 -0.082 0.000 0.312 554 F C 0.117 175.985 175.800 0.113 0.000 1.113 554 F CA -1.021 57.088 58.000 0.183 0.000 0.951 554 F CB 0.612 39.751 39.000 0.231 0.000 1.344 554 F HN 0.369 nan 8.300 nan 0.000 0.462 555 T N 2.941 117.684 114.554 0.316 0.000 2.849 555 T HA 0.104 4.406 4.350 -0.080 0.000 0.289 555 T C -2.443 172.375 174.700 0.196 0.000 1.010 555 T CA -0.144 62.068 62.100 0.187 0.000 1.161 555 T CB -0.346 68.607 68.868 0.141 0.000 0.989 555 T HN 0.295 nan 8.240 nan 0.000 0.523 556 P HA 0.204 nan 4.420 nan 0.000 0.264 556 P C -0.816 176.523 177.300 0.064 0.000 1.193 556 P CA -0.261 62.882 63.100 0.072 0.000 0.763 556 P CB 0.231 31.949 31.700 0.030 0.000 0.810 557 L N 0.347 121.605 121.223 0.058 0.000 2.354 557 L HA 0.745 5.037 4.340 -0.080 0.000 0.264 557 L C 0.068 176.931 176.870 -0.012 0.000 1.008 557 L CA -0.810 54.007 54.840 -0.038 0.000 0.819 557 L CB 1.686 43.587 42.059 -0.263 0.000 1.339 557 L HN 0.056 nan 8.230 nan 0.000 0.420 558 S N 0.395 116.092 115.700 -0.006 0.000 2.410 558 S HA 0.726 5.148 4.470 -0.080 0.000 0.304 558 S C -0.366 174.265 174.600 0.051 0.000 1.095 558 S CA -0.045 58.169 58.200 0.024 0.000 1.089 558 S CB -0.021 63.196 63.200 0.028 0.000 0.968 558 S HN 0.910 nan 8.310 nan 0.000 0.480 559 T N 3.027 117.617 114.554 0.060 0.000 2.840 559 T HA 0.405 4.707 4.350 -0.080 0.000 0.317 559 T C 0.423 175.163 174.700 0.066 0.000 1.401 559 T CA -0.660 61.507 62.100 0.111 0.000 1.028 559 T CB 1.590 70.568 68.868 0.184 0.000 1.317 559 T HN 0.634 nan 8.240 nan 0.000 0.495 560 R N 0.899 121.437 120.500 0.063 0.000 2.167 560 R HA 0.376 4.668 4.340 -0.080 0.000 0.201 560 R C -0.538 175.631 176.300 -0.219 0.000 1.024 560 R CA 0.355 56.385 56.100 -0.117 0.000 1.053 560 R CB 0.345 30.519 30.300 -0.210 0.000 0.987 560 R HN 0.474 nan 8.270 nan 0.000 0.493 561 F N 1.050 121.042 119.950 0.071 0.000 2.495 561 F HA 0.495 4.973 4.527 -0.081 0.000 0.327 561 F C -0.156 175.813 175.800 0.281 0.000 1.103 561 F CA -1.008 57.081 58.000 0.149 0.000 0.949 561 F CB 1.880 40.929 39.000 0.081 0.000 1.142 561 F HN -0.178 nan 8.300 nan 0.000 0.457 562 I N 3.431 124.259 120.570 0.431 0.000 2.498 562 I HA 0.440 4.562 4.170 -0.080 0.000 0.290 562 I C -0.485 175.781 176.117 0.249 0.000 1.032 562 I CA -0.747 60.762 61.300 0.348 0.000 1.073 562 I CB 2.152 40.278 38.000 0.210 0.000 1.251 562 I HN 0.590 nan 8.210 nan 0.000 0.426 563 R N 5.735 126.337 120.500 0.170 0.000 2.562 563 R HA 0.616 4.908 4.340 -0.080 0.000 0.298 563 R C -0.843 175.493 176.300 0.059 0.000 0.961 563 R CA -0.929 55.146 56.100 -0.042 0.000 0.881 563 R CB 2.548 32.623 30.300 -0.375 0.000 1.159 563 R HN 0.373 nan 8.270 nan 0.000 0.450 564 I N 3.942 124.491 120.570 -0.036 0.000 2.315 564 I HA 0.165 4.287 4.170 -0.080 0.000 0.291 564 I C -0.501 175.647 176.117 0.052 0.000 1.006 564 I CA -0.506 60.843 61.300 0.082 0.000 1.265 564 I CB 0.594 38.578 38.000 -0.027 0.000 1.387 564 I HN 0.528 nan 8.210 nan 0.000 0.475 565 Y N 7.670 128.090 120.300 0.201 0.000 2.717 565 Y HA 0.308 4.810 4.550 -0.079 0.000 0.329 565 Y C -1.901 174.183 175.900 0.306 0.000 1.017 565 Y CA -2.490 55.745 58.100 0.225 0.000 1.275 565 Y CB 0.746 39.298 38.460 0.154 0.000 1.109 565 Y HN 0.395 nan 8.280 nan 0.000 0.511 566 P HA 0.068 nan 4.420 nan 0.000 0.271 566 P C -0.184 177.387 177.300 0.452 0.000 1.216 566 P CA 0.112 63.446 63.100 0.389 0.000 0.776 566 P CB 1.709 33.526 31.700 0.195 0.000 0.881 567 E N 1.893 122.342 120.200 0.415 0.000 2.132 567 E HA 0.078 4.379 4.350 -0.080 0.000 0.193 567 E C 0.529 177.274 176.600 0.241 0.000 0.951 567 E CA 0.385 56.976 56.400 0.318 0.000 0.843 567 E CB 0.216 30.047 29.700 0.219 0.000 0.807 567 E HN 0.388 nan 8.360 nan 0.000 0.467 568 R N -0.151 120.482 120.500 0.222 0.000 2.808 568 R HA 0.749 5.041 4.340 -0.080 0.000 0.272 568 R C -0.807 175.572 176.300 0.132 0.000 0.995 568 R CA -0.544 55.592 56.100 0.060 0.000 0.917 568 R CB 2.102 32.414 30.300 0.020 0.000 1.217 568 R HN 0.107 nan 8.270 nan 0.000 0.471 569 A N 0.276 123.098 122.820 0.003 0.000 2.507 569 A HA 0.676 4.948 4.320 -0.080 0.000 0.284 569 A C -0.494 176.932 177.584 -0.264 0.000 1.281 569 A CA -0.499 51.505 52.037 -0.055 0.000 0.744 569 A CB 1.221 20.244 19.000 0.037 0.000 1.332 569 A HN 0.481 nan 8.150 nan 0.000 0.454 570 T N 0.035 114.325 114.554 -0.439 0.000 2.802 570 T HA 0.220 4.521 4.350 -0.080 0.000 0.305 570 T C 1.086 175.578 174.700 -0.346 0.000 1.053 570 T CA 0.585 62.348 62.100 -0.561 0.000 1.058 570 T CB 0.012 68.401 68.868 -0.799 0.000 0.988 570 T HN 0.610 nan 8.240 nan 0.000 0.539 571 H N 0.292 119.244 119.070 -0.196 0.000 2.456 571 H HA -0.036 4.472 4.556 -0.081 0.000 0.296 571 H C 2.151 177.396 175.328 -0.138 0.000 1.079 571 H CA 1.141 57.103 56.048 -0.144 0.000 1.322 571 H CB 0.230 29.929 29.762 -0.105 0.000 1.388 571 H HN 0.341 nan 8.280 nan 0.000 0.538 572 S N -0.380 115.290 115.700 -0.050 0.000 2.562 572 S HA 0.227 4.649 4.470 -0.080 0.000 0.221 572 S C 0.999 175.515 174.600 -0.140 0.000 0.975 572 S CA 0.376 58.527 58.200 -0.081 0.000 0.918 572 S CB 0.474 63.629 63.200 -0.076 0.000 0.772 572 S HN 0.788 nan 8.310 nan 0.000 0.531 573 G N 0.766 109.469 108.800 -0.162 0.000 2.362 573 G HA2 -0.013 3.899 3.960 -0.080 0.000 0.517 573 G HA3 -0.013 3.899 3.960 -0.080 0.000 0.517 573 G C -1.470 173.312 174.900 -0.196 0.000 1.256 573 G CA -0.751 44.246 45.100 -0.171 0.000 1.027 573 G HN 0.331 nan 8.290 nan 0.000 0.491 574 L N 0.680 121.772 121.223 -0.218 0.000 2.307 574 L HA 0.813 5.104 4.340 -0.080 0.000 0.284 574 L C 0.597 177.317 176.870 -0.250 0.000 1.023 574 L CA -0.021 54.676 54.840 -0.238 0.000 0.810 574 L CB 1.493 43.346 42.059 -0.343 0.000 1.231 574 L HN 1.375 nan 8.230 nan 0.000 0.423 575 G N 4.921 113.651 108.800 -0.116 0.000 2.530 575 G HA2 0.578 4.490 3.960 -0.080 0.000 0.316 575 G HA3 0.578 4.490 3.960 -0.080 0.000 0.316 575 G C -2.069 172.836 174.900 0.009 0.000 1.298 575 G CA -0.434 44.644 45.100 -0.038 0.000 0.948 575 G HN 0.505 nan 8.290 nan 0.000 0.486 576 L N 2.073 123.314 121.223 0.030 0.000 2.404 576 L HA 0.681 4.973 4.340 -0.080 0.000 0.272 576 L C -0.207 176.712 176.870 0.082 0.000 0.980 576 L CA -0.705 54.176 54.840 0.069 0.000 0.836 576 L CB 1.434 43.568 42.059 0.125 0.000 1.238 576 L HN 0.560 nan 8.230 nan 0.000 0.408 577 R N 5.781 126.309 120.500 0.046 0.000 2.664 577 R HA 0.922 5.214 4.340 -0.080 0.000 0.286 577 R C -0.769 175.524 176.300 -0.011 0.000 0.967 577 R CA -0.679 55.439 56.100 0.030 0.000 0.933 577 R CB 2.090 32.411 30.300 0.034 0.000 1.146 577 R HN 0.814 nan 8.270 nan 0.000 0.468 578 M N -0.699 118.888 119.600 -0.020 0.000 2.682 578 M HA 0.613 5.044 4.480 -0.080 0.000 0.272 578 M C -1.565 174.714 176.300 -0.035 0.000 1.232 578 M CA -1.027 54.248 55.300 -0.041 0.000 0.849 578 M CB 2.611 35.175 32.600 -0.061 0.000 1.695 578 M HN 0.353 nan 8.290 nan 0.000 0.481 579 E N 1.019 121.196 120.200 -0.040 0.000 2.340 579 E HA 0.745 5.047 4.350 -0.080 0.000 0.273 579 E C -2.289 174.296 176.600 -0.025 0.000 0.891 579 E CA -0.518 55.861 56.400 -0.035 0.000 0.757 579 E CB 2.479 32.148 29.700 -0.052 0.000 1.231 579 E HN 0.819 nan 8.360 nan 0.000 0.439 580 L N 3.849 125.065 121.223 -0.012 0.000 2.307 580 L HA 0.517 4.809 4.340 -0.080 0.000 0.284 580 L C -0.555 176.304 176.870 -0.018 0.000 1.023 580 L CA -0.879 53.965 54.840 0.007 0.000 0.810 580 L CB 0.991 43.073 42.059 0.039 0.000 1.231 580 L HN 0.440 nan 8.230 nan 0.000 0.423 581 L N 2.943 124.139 121.223 -0.044 0.000 2.307 581 L HA 0.858 5.150 4.340 -0.080 0.000 0.284 581 L C 0.418 177.267 176.870 -0.035 0.000 1.023 581 L CA -0.232 54.578 54.840 -0.051 0.000 0.810 581 L CB 1.556 43.564 42.059 -0.086 0.000 1.231 581 L HN 0.794 nan 8.230 nan 0.000 0.423 582 G N 1.329 110.124 108.800 -0.008 0.000 2.428 582 G HA2 0.544 4.455 3.960 -0.080 0.000 0.305 582 G HA3 0.544 4.455 3.960 -0.080 0.000 0.305 582 G C -1.600 173.305 174.900 0.009 0.000 1.260 582 G CA -0.009 45.093 45.100 0.003 0.000 0.853 582 G HN 0.869 nan 8.290 nan 0.000 0.480 583 c N -1.786 116.819 118.600 0.009 0.000 3.321 583 c HA 0.842 5.364 4.570 -0.080 0.000 0.329 583 c C -0.664 173.428 174.090 0.004 0.000 1.394 583 c CA -1.103 55.230 56.329 0.007 0.000 1.291 583 c CB 1.377 43.892 42.510 0.009 0.000 1.606 583 c HN 0.836 nan 8.230 nan 0.000 0.463 584 E N 0.787 120.988 120.200 0.002 0.000 2.390 584 E HA 0.342 4.644 4.350 -0.080 0.000 0.261 584 E C -0.120 176.481 176.600 0.002 0.000 1.076 584 E CA -0.114 56.286 56.400 -0.000 0.000 0.905 584 E CB 1.114 30.813 29.700 -0.002 0.000 0.984 584 E HN 0.574 nan 8.360 nan 0.000 0.427 585 V N 2.461 122.376 119.914 0.001 0.000 2.614 585 V HA 0.160 4.231 4.120 -0.080 0.000 0.291 585 V C 0.399 176.494 176.094 0.002 0.000 1.049 585 V CA 0.477 62.779 62.300 0.003 0.000 1.038 585 V CB 0.437 32.262 31.823 0.004 0.000 0.980 585 V HN 0.788 nan 8.190 nan 0.000 0.481 586 E N 0.000 120.201 120.200 0.002 0.000 2.725 586 E HA 0.000 4.302 4.350 -0.080 0.000 0.291 586 E CA 0.000 56.401 56.400 0.002 0.000 0.976 586 E CB 0.000 29.701 29.700 0.001 0.000 0.812 586 E HN 0.000 nan 8.360 nan 0.000 0.440