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 3hn8_1_C DATA FIRST_RESID 295 DATA SEQUENCE GAPCGRISFA LRYLYGSDQL VVRILQALDL PAKDSNGFSD PYVKIYLLPD DATA SEQUENCE RKKKFQTKVH RKTLNPIFNE TFQFSVPLAE LAQRKLHFSV YDFDRFSRHD DATA SEQUENCE LIGQVVLDNL LELAEQPPDR PLWRDILEGG SEKADLGELN FSLCYLPTAG DATA SEQUENCE LLTVTIIKAS NLKAMDLTGF SDPYVKASLI SEGRRLKKRK TSIKKNTLNP DATA SEQUENCE TYNEALVFDV APESVENVGL SIAVVDYDCI GHNEVIGVCR VGPEAADPHG DATA SEQUENCE REHWAEMLAN PRKPVEHWHQ LVEEKTLSS 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 295 G HA2 0.000 nan 3.960 nan 0.000 0.244 295 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 295 G C 0.000 174.907 174.900 0.012 0.000 0.946 295 G CA 0.000 45.117 45.100 0.029 0.000 0.502 296 A N 2.848 125.671 122.820 0.005 0.000 1.840 296 A HA 0.235 4.555 4.320 -0.001 0.000 0.214 296 A C 0.190 177.771 177.584 -0.006 0.000 1.198 296 A CA 1.737 53.770 52.037 -0.008 0.000 0.608 296 A CB -1.047 17.947 19.000 -0.009 0.000 0.839 296 A HN 0.487 nan 8.150 nan 0.000 0.443 297 P HA 0.074 nan 4.420 nan 0.000 0.251 297 P C -0.307 176.997 177.300 0.007 0.000 1.251 297 P CA 0.071 63.172 63.100 0.001 0.000 0.763 297 P CB -0.505 31.198 31.700 0.006 0.000 1.067 298 C N 1.215 120.521 119.300 0.010 0.000 2.200 298 C HA 0.599 5.059 4.460 -0.001 0.000 0.328 298 C C 1.310 176.297 174.990 -0.004 0.000 1.148 298 C CA -0.578 58.446 59.018 0.009 0.000 1.624 298 C CB -1.491 26.268 27.740 0.031 0.000 2.167 298 C HN 0.294 nan 8.230 nan 0.000 0.484 299 G N 5.473 114.270 108.800 -0.004 0.000 2.544 299 G HA2 0.523 4.483 3.960 -0.001 0.000 0.242 299 G HA3 0.523 4.483 3.960 -0.001 0.000 0.242 299 G C -0.367 174.546 174.900 0.022 0.000 1.247 299 G CA -0.274 44.833 45.100 0.012 0.000 0.840 299 G HN 0.973 nan 8.290 nan 0.000 0.578 300 R N 0.440 120.985 120.500 0.076 0.000 2.764 300 R HA 0.739 5.078 4.340 -0.001 0.000 0.270 300 R C -1.688 174.750 176.300 0.229 0.000 1.014 300 R CA -1.037 55.143 56.100 0.134 0.000 0.904 300 R CB 1.734 32.127 30.300 0.154 0.000 1.236 300 R HN 0.495 nan 8.270 nan 0.000 0.466 301 I N 1.212 121.888 120.570 0.177 0.000 2.769 301 I HA 0.443 4.612 4.170 -0.001 0.000 0.298 301 I C -1.047 174.824 176.117 -0.410 0.000 1.128 301 I CA -0.589 60.724 61.300 0.021 0.000 1.031 301 I CB 2.584 40.616 38.000 0.054 0.000 1.235 301 I HN 1.005 nan 8.210 nan 0.000 0.423 302 S N 5.658 120.859 115.700 -0.832 0.000 2.566 302 S HA 0.899 5.369 4.470 -0.001 0.000 0.298 302 S C -0.858 173.229 174.600 -0.855 0.000 1.083 302 S CA -0.402 56.907 58.200 -1.485 0.000 0.978 302 S CB 2.137 63.728 63.200 -2.683 0.000 1.073 302 S HN 0.627 nan 8.310 nan 0.000 0.491 303 F N -1.903 117.814 119.950 -0.389 0.000 3.122 303 F HA 0.933 5.459 4.527 -0.001 0.000 0.325 303 F C -0.990 174.737 175.800 -0.123 0.000 1.162 303 F CA -1.175 56.712 58.000 -0.187 0.000 0.876 303 F CB 0.793 39.744 39.000 -0.082 0.000 1.429 303 F HN 0.991 nan 8.300 nan 0.000 0.484 304 A N 0.920 123.929 122.820 0.315 0.000 2.572 304 A HA 0.916 5.236 4.320 -0.001 0.000 0.295 304 A C -1.799 175.861 177.584 0.127 0.000 1.072 304 A CA -0.554 51.598 52.037 0.192 0.000 0.691 304 A CB 1.999 21.055 19.000 0.093 0.000 1.291 304 A HN 1.724 nan 8.150 nan 0.000 0.404 305 L N -0.172 121.109 121.223 0.096 0.000 2.513 305 L HA 0.947 5.287 4.340 -0.001 0.000 0.261 305 L C -0.829 176.077 176.870 0.060 0.000 0.945 305 L CA -1.039 53.837 54.840 0.060 0.000 0.848 305 L CB 2.110 44.182 42.059 0.021 0.000 1.334 305 L HN 0.910 nan 8.230 nan 0.000 0.407 306 R N 2.042 122.576 120.500 0.056 0.000 2.837 306 R HA 0.482 4.822 4.340 -0.001 0.000 0.271 306 R C -2.117 174.222 176.300 0.065 0.000 0.993 306 R CA -0.820 55.312 56.100 0.052 0.000 0.931 306 R CB 2.048 32.367 30.300 0.032 0.000 1.206 306 R HN 0.886 nan 8.270 nan 0.000 0.474 307 Y N 2.259 122.469 120.300 -0.150 0.000 2.447 307 Y HA 0.357 4.907 4.550 -0.001 0.000 0.325 307 Y C -0.771 174.887 175.900 -0.404 0.000 0.976 307 Y CA -1.005 56.938 58.100 -0.262 0.000 1.280 307 Y CB 0.958 39.212 38.460 -0.344 0.000 1.104 307 Y HN 0.541 nan 8.280 nan 0.000 0.486 308 L N 7.352 128.214 121.223 -0.602 0.000 2.485 308 L HA 0.133 4.473 4.340 -0.001 0.000 0.279 308 L C -0.387 176.008 176.870 -0.790 0.000 1.124 308 L CA -0.079 54.462 54.840 -0.499 0.000 0.888 308 L CB -0.816 41.090 42.059 -0.255 0.000 1.217 308 L HN 0.590 nan 8.230 nan 0.000 0.464 309 Y N 1.537 121.563 120.300 -0.457 0.000 2.158 309 Y HA 0.325 4.875 4.550 -0.001 0.000 0.365 309 Y C 1.745 177.535 175.900 -0.184 0.000 1.301 309 Y CA 0.372 58.282 58.100 -0.317 0.000 1.735 309 Y CB 0.045 38.460 38.460 -0.075 0.000 1.509 309 Y HN 0.714 nan 8.280 nan 0.000 0.657 310 G N -0.770 108.083 108.800 0.089 0.000 2.196 310 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.268 310 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.268 310 G C 0.676 175.575 174.900 -0.001 0.000 0.975 310 G CA 1.119 46.243 45.100 0.041 0.000 0.648 310 G HN 1.280 nan 8.290 nan 0.000 0.538 311 S N -0.930 114.742 115.700 -0.047 0.000 2.904 311 S HA 0.345 4.814 4.470 -0.001 0.000 0.260 311 S C 0.018 174.582 174.600 -0.059 0.000 1.000 311 S CA 0.947 59.118 58.200 -0.047 0.000 1.274 311 S CB 0.483 63.646 63.200 -0.061 0.000 1.196 311 S HN 0.480 nan 8.310 nan 0.000 0.678 312 D N 2.164 122.512 120.400 -0.087 0.000 3.060 312 D HA -0.139 4.500 4.640 -0.001 0.000 0.209 312 D C -0.491 175.815 176.300 0.010 0.000 1.232 312 D CA 1.351 55.340 54.000 -0.018 0.000 0.841 312 D CB -0.838 40.035 40.800 0.122 0.000 0.863 312 D HN 0.625 nan 8.370 nan 0.000 0.389 313 Q N 0.502 120.191 119.800 -0.185 0.000 2.309 313 Q HA 0.311 4.650 4.340 -0.001 0.000 0.254 313 Q C -0.628 175.432 176.000 0.100 0.000 0.938 313 Q CA -0.609 55.199 55.803 0.007 0.000 0.789 313 Q CB 2.132 30.842 28.738 -0.048 0.000 1.313 313 Q HN 0.354 nan 8.270 nan 0.000 0.438 314 L N 3.976 125.424 121.223 0.374 0.000 2.315 314 L HA 0.393 4.732 4.340 -0.001 0.000 0.283 314 L C -0.763 176.281 176.870 0.289 0.000 1.089 314 L CA -0.356 54.713 54.840 0.381 0.000 0.833 314 L CB 0.769 42.985 42.059 0.261 0.000 1.170 314 L HN 0.342 nan 8.230 nan 0.000 0.442 315 V N 5.716 125.735 119.914 0.176 0.000 2.532 315 V HA 0.442 4.561 4.120 -0.001 0.000 0.295 315 V C -0.174 175.999 176.094 0.130 0.000 1.041 315 V CA -0.521 61.853 62.300 0.124 0.000 0.926 315 V CB 2.066 33.909 31.823 0.033 0.000 0.992 315 V HN 0.476 nan 8.190 nan 0.000 0.457 316 V N 5.399 125.402 119.914 0.149 0.000 2.524 316 V HA 0.464 4.583 4.120 -0.001 0.000 0.297 316 V C -0.182 175.984 176.094 0.121 0.000 1.035 316 V CA -0.742 61.640 62.300 0.137 0.000 0.867 316 V CB 1.826 33.777 31.823 0.213 0.000 1.004 316 V HN 0.781 nan 8.190 nan 0.000 0.426 317 R N 4.503 125.045 120.500 0.071 0.000 2.229 317 R HA 0.574 4.914 4.340 -0.001 0.000 0.332 317 R C -0.657 175.700 176.300 0.095 0.000 0.989 317 R CA -0.489 55.644 56.100 0.055 0.000 0.842 317 R CB 1.311 31.627 30.300 0.027 0.000 1.119 317 R HN 0.621 nan 8.270 nan 0.000 0.456 318 I N 5.940 126.559 120.570 0.083 0.000 2.379 318 I HA -0.021 4.149 4.170 -0.001 0.000 0.290 318 I C 1.291 177.472 176.117 0.107 0.000 1.063 318 I CA 0.009 61.341 61.300 0.054 0.000 1.351 318 I CB 0.824 38.741 38.000 -0.139 0.000 1.410 318 I HN 0.575 nan 8.210 nan 0.000 0.505 319 L N 5.779 127.045 121.223 0.072 0.000 2.129 319 L HA 0.101 4.440 4.340 -0.001 0.000 0.200 319 L C 0.498 177.404 176.870 0.060 0.000 1.159 319 L CA 0.538 55.390 54.840 0.020 0.000 0.795 319 L CB -0.223 41.772 42.059 -0.107 0.000 0.951 319 L HN 0.651 nan 8.230 nan 0.000 0.463 320 Q N -0.865 118.917 119.800 -0.029 0.000 2.435 320 Q HA 0.719 5.059 4.340 -0.001 0.000 0.282 320 Q C -1.502 174.518 176.000 0.033 0.000 1.020 320 Q CA -0.857 54.953 55.803 0.012 0.000 0.820 320 Q CB 2.297 31.027 28.738 -0.014 0.000 1.436 320 Q HN 0.157 nan 8.270 nan 0.000 0.395 321 A N 1.888 124.771 122.820 0.105 0.000 2.299 321 A HA 0.926 5.245 4.320 -0.001 0.000 0.332 321 A C -1.033 176.652 177.584 0.167 0.000 1.131 321 A CA -0.831 51.307 52.037 0.169 0.000 0.844 321 A CB 1.076 20.195 19.000 0.198 0.000 1.251 321 A HN 0.640 nan 8.150 nan 0.000 0.486 322 L N -0.063 121.272 121.223 0.188 0.000 2.434 322 L HA 0.414 4.754 4.340 -0.001 0.000 0.260 322 L C -0.827 176.080 176.870 0.063 0.000 0.983 322 L CA -0.807 54.104 54.840 0.118 0.000 0.820 322 L CB 2.024 44.151 42.059 0.114 0.000 1.361 322 L HN 0.789 nan 8.230 nan 0.000 0.410 323 D N 1.310 121.726 120.400 0.026 0.000 2.751 323 D HA -0.173 4.466 4.640 -0.001 0.000 0.233 323 D C -0.068 176.237 176.300 0.008 0.000 1.149 323 D CA 0.882 54.883 54.000 0.002 0.000 0.682 323 D CB -0.861 39.934 40.800 -0.010 0.000 1.068 323 D HN 0.304 nan 8.370 nan 0.000 0.429 324 L N -0.112 121.124 121.223 0.023 0.000 2.483 324 L HA 0.115 4.455 4.340 -0.001 0.000 0.275 324 L C -1.509 175.365 176.870 0.007 0.000 1.220 324 L CA -1.018 53.839 54.840 0.028 0.000 0.833 324 L CB 0.010 42.101 42.059 0.054 0.000 1.102 324 L HN -0.198 nan 8.230 nan 0.000 0.490 325 P HA 0.132 nan 4.420 nan 0.000 0.276 325 P C -0.890 176.418 177.300 0.014 0.000 1.230 325 P CA -0.339 62.763 63.100 0.003 0.000 0.776 325 P CB 0.882 32.586 31.700 0.007 0.000 0.888 326 A N 3.474 126.293 122.820 -0.003 0.000 2.371 326 A HA 0.303 4.622 4.320 -0.001 0.000 0.257 326 A C 0.895 178.507 177.584 0.046 0.000 1.089 326 A CA 0.237 52.285 52.037 0.019 0.000 0.794 326 A CB 0.201 19.188 19.000 -0.021 0.000 1.029 326 A HN 0.423 nan 8.150 nan 0.000 0.488 327 K N 0.408 120.856 120.400 0.079 0.000 2.529 327 K HA 0.140 4.460 4.320 -0.001 0.000 0.215 327 K C -0.798 175.855 176.600 0.087 0.000 1.286 327 K CA 0.109 56.444 56.287 0.079 0.000 0.997 327 K CB 0.386 32.941 32.500 0.091 0.000 1.063 327 K HN 0.733 nan 8.250 nan 0.000 0.590 328 D N 0.522 120.989 120.400 0.112 0.000 2.253 328 D HA 0.163 4.802 4.640 -0.001 0.000 0.249 328 D C 0.773 177.133 176.300 0.101 0.000 1.049 328 D CA -0.134 53.934 54.000 0.114 0.000 0.929 328 D CB 1.530 42.421 40.800 0.151 0.000 1.176 328 D HN -0.267 nan 8.370 nan 0.000 0.437 329 S N 0.714 116.462 115.700 0.079 0.000 2.500 329 S HA -0.162 4.308 4.470 -0.001 0.000 0.239 329 S C 1.382 176.035 174.600 0.089 0.000 0.989 329 S CA 0.571 58.810 58.200 0.065 0.000 0.951 329 S CB -0.299 62.925 63.200 0.041 0.000 0.759 329 S HN 0.526 nan 8.310 nan 0.000 0.523 330 N N 1.069 119.848 118.700 0.131 0.000 2.461 330 N HA 0.111 4.851 4.740 -0.001 0.000 0.188 330 N C 0.975 176.679 175.510 0.323 0.000 1.134 330 N CA 0.838 54.001 53.050 0.189 0.000 0.878 330 N CB -0.575 38.007 38.487 0.159 0.000 0.972 330 N HN 0.327 nan 8.380 nan 0.000 0.456 331 G N -1.532 107.394 108.800 0.210 0.000 2.136 331 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 331 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 331 G C -0.278 174.556 174.900 -0.110 0.000 0.989 331 G CA 0.412 45.548 45.100 0.060 0.000 0.682 331 G HN 0.386 nan 8.290 nan 0.000 0.522 332 F N -0.424 119.551 119.950 0.042 0.000 2.953 332 F HA 0.828 5.355 4.527 -0.001 0.000 0.360 332 F C 0.631 176.470 175.800 0.064 0.000 1.249 332 F CA -0.524 57.506 58.000 0.050 0.000 1.063 332 F CB 1.577 40.609 39.000 0.052 0.000 1.500 332 F HN 0.078 nan 8.300 nan 0.000 0.517 333 S N -0.723 115.173 115.700 0.326 0.000 2.570 333 S HA 0.340 4.809 4.470 -0.001 0.000 0.270 333 S C -2.153 172.595 174.600 0.247 0.000 1.149 333 S CA -0.868 57.471 58.200 0.233 0.000 0.837 333 S CB 1.928 65.233 63.200 0.175 0.000 1.124 333 S HN 0.363 nan 8.310 nan 0.000 0.465 334 D N 3.146 123.703 120.400 0.262 0.000 2.622 334 D HA 0.294 4.934 4.640 -0.001 0.000 0.262 334 D C -2.421 174.114 176.300 0.392 0.000 1.189 334 D CA -1.422 52.760 54.000 0.303 0.000 0.985 334 D CB 0.540 41.545 40.800 0.341 0.000 0.994 334 D HN 0.172 nan 8.370 nan 0.000 0.513 335 P HA 0.143 nan 4.420 nan 0.000 0.275 335 P C -0.788 176.847 177.300 0.558 0.000 1.227 335 P CA -0.297 63.019 63.100 0.359 0.000 0.781 335 P CB 0.547 32.415 31.700 0.281 0.000 0.906 336 Y N 0.173 120.722 120.300 0.415 0.000 2.609 336 Y HA 0.655 5.205 4.550 -0.001 0.000 0.336 336 Y C -1.761 174.248 175.900 0.182 0.000 1.129 336 Y CA -1.598 56.725 58.100 0.372 0.000 1.040 336 Y CB 1.140 39.790 38.460 0.317 0.000 1.310 336 Y HN 0.272 nan 8.280 nan 0.000 0.460 337 V N 2.834 122.751 119.914 0.005 0.000 2.483 337 V HA 0.530 4.650 4.120 -0.001 0.000 0.297 337 V C -1.036 175.023 176.094 -0.059 0.000 1.027 337 V CA -0.908 61.290 62.300 -0.170 0.000 0.855 337 V CB 1.367 32.919 31.823 -0.451 0.000 0.995 337 V HN 0.873 nan 8.190 nan 0.000 0.424 338 K N 6.261 126.692 120.400 0.053 0.000 2.237 338 K HA 0.592 4.911 4.320 -0.001 0.000 0.270 338 K C -0.759 175.753 176.600 -0.147 0.000 1.015 338 K CA -0.106 56.164 56.287 -0.028 0.000 0.949 338 K CB 1.270 33.821 32.500 0.085 0.000 0.976 338 K HN 0.690 nan 8.250 nan 0.000 0.472 339 I N 3.069 123.440 120.570 -0.332 0.000 2.499 339 I HA 0.293 4.462 4.170 -0.001 0.000 0.288 339 I C -1.087 174.867 176.117 -0.271 0.000 1.048 339 I CA -0.895 60.339 61.300 -0.111 0.000 1.062 339 I CB 1.122 39.082 38.000 -0.066 0.000 1.238 339 I HN 0.500 nan 8.210 nan 0.000 0.426 340 Y N 5.366 125.779 120.300 0.188 0.000 2.598 340 Y HA 0.636 5.185 4.550 -0.001 0.000 0.340 340 Y C -0.477 175.408 175.900 -0.026 0.000 1.038 340 Y CA -0.987 57.162 58.100 0.082 0.000 1.100 340 Y CB 2.105 40.565 38.460 0.000 0.000 1.281 340 Y HN 0.369 nan 8.280 nan 0.000 0.488 341 L N 3.295 124.571 121.223 0.088 0.000 2.462 341 L HA 0.473 4.813 4.340 -0.001 0.000 0.255 341 L C -1.323 175.512 176.870 -0.058 0.000 1.076 341 L CA -0.202 54.562 54.840 -0.128 0.000 0.920 341 L CB 0.146 41.987 42.059 -0.363 0.000 1.214 341 L HN 0.549 nan 8.230 nan 0.000 0.472 342 L N 4.463 125.647 121.223 -0.064 0.000 2.492 342 L HA 0.124 4.464 4.340 -0.001 0.000 0.280 342 L C -1.326 175.510 176.870 -0.056 0.000 1.240 342 L CA -1.173 53.629 54.840 -0.063 0.000 0.831 342 L CB 0.028 42.036 42.059 -0.084 0.000 1.100 342 L HN 0.425 nan 8.230 nan 0.000 0.505 343 P HA -0.013 nan 4.420 nan 0.000 0.245 343 P C -0.225 177.059 177.300 -0.026 0.000 1.212 343 P CA 0.183 63.260 63.100 -0.038 0.000 0.774 343 P CB -0.010 31.676 31.700 -0.023 0.000 0.999 344 D N 0.471 120.868 120.400 -0.005 0.000 2.402 344 D HA -0.021 4.619 4.640 -0.001 0.000 0.268 344 D C 1.199 177.517 176.300 0.030 0.000 1.294 344 D CA 0.385 54.398 54.000 0.023 0.000 0.945 344 D CB 0.416 41.246 40.800 0.050 0.000 1.112 344 D HN 0.020 nan 8.370 nan 0.000 0.517 345 R N 2.791 123.291 120.500 0.001 0.000 2.127 345 R HA -0.012 4.327 4.340 -0.001 0.000 0.217 345 R C 1.775 178.112 176.300 0.063 0.000 1.074 345 R CA 0.700 56.770 56.100 -0.049 0.000 0.991 345 R CB 0.391 30.641 30.300 -0.084 0.000 0.895 345 R HN 0.360 nan 8.270 nan 0.000 0.450 346 K N 0.977 121.427 120.400 0.084 0.000 1.995 346 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 346 K C 0.793 177.474 176.600 0.136 0.000 1.041 346 K CA 0.449 56.800 56.287 0.107 0.000 0.942 346 K CB -0.098 32.426 32.500 0.041 0.000 0.731 346 K HN -0.128 nan 8.250 nan 0.000 0.439 347 K N 3.149 123.596 120.400 0.079 0.000 1.875 347 K HA -0.169 4.150 4.320 -0.001 0.000 0.226 347 K C -1.048 175.536 176.600 -0.027 0.000 1.248 347 K CA 0.651 56.948 56.287 0.017 0.000 1.460 347 K CB -0.669 31.884 32.500 0.089 0.000 0.820 347 K HN 0.133 nan 8.250 nan 0.000 0.393 348 K N 1.924 122.211 120.400 -0.189 0.000 2.259 348 K HA 0.372 4.691 4.320 -0.001 0.000 0.252 348 K C -0.946 175.387 176.600 -0.444 0.000 0.936 348 K CA -0.903 55.185 56.287 -0.333 0.000 0.810 348 K CB 1.089 33.317 32.500 -0.454 0.000 1.143 348 K HN -0.089 nan 8.250 nan 0.000 0.427 349 F N 0.789 120.603 119.950 -0.226 0.000 2.483 349 F HA 0.394 4.921 4.527 -0.001 0.000 0.329 349 F C 0.286 175.935 175.800 -0.252 0.000 1.064 349 F CA -0.522 57.338 58.000 -0.233 0.000 0.986 349 F CB 2.148 40.876 39.000 -0.452 0.000 1.218 349 F HN 0.434 nan 8.300 nan 0.000 0.484 350 Q N 0.403 120.279 119.800 0.126 0.000 2.372 350 Q HA 0.372 4.711 4.340 -0.001 0.000 0.273 350 Q C -0.693 175.438 176.000 0.218 0.000 1.078 350 Q CA -0.927 54.940 55.803 0.107 0.000 0.806 350 Q CB 2.661 31.461 28.738 0.103 0.000 1.332 350 Q HN 0.812 nan 8.270 nan 0.000 0.435 351 T N -0.977 113.698 114.554 0.201 0.000 2.816 351 T HA 0.349 4.698 4.350 -0.001 0.000 0.282 351 T C 0.295 175.176 174.700 0.303 0.000 0.993 351 T CA -0.757 61.520 62.100 0.296 0.000 0.994 351 T CB 0.895 69.857 68.868 0.157 0.000 1.025 351 T HN 0.344 nan 8.240 nan 0.000 0.529 352 K N 0.157 120.752 120.400 0.324 0.000 2.344 352 K HA 0.282 4.602 4.320 -0.001 0.000 0.260 352 K C -0.452 176.356 176.600 0.347 0.000 0.988 352 K CA -0.433 55.989 56.287 0.225 0.000 0.909 352 K CB 0.276 32.855 32.500 0.131 0.000 0.968 352 K HN 0.403 nan 8.250 nan 0.000 0.505 353 V N 3.224 123.224 119.914 0.144 0.000 2.247 353 V HA 0.060 4.179 4.120 -0.001 0.000 0.262 353 V C -0.684 175.509 176.094 0.165 0.000 1.096 353 V CA -0.691 61.724 62.300 0.191 0.000 0.895 353 V CB -0.495 31.246 31.823 -0.135 0.000 1.141 353 V HN 0.583 nan 8.190 nan 0.000 0.478 354 H N 5.026 124.174 119.070 0.130 0.000 3.091 354 H HA 0.244 4.800 4.556 -0.001 0.000 0.289 354 H C 0.857 176.224 175.328 0.065 0.000 0.995 354 H CA 0.123 56.192 56.048 0.036 0.000 1.461 354 H CB 0.261 29.980 29.762 -0.072 0.000 1.510 354 H HN 0.570 nan 8.280 nan 0.000 0.546 355 R N 2.833 123.391 120.500 0.097 0.000 2.500 355 R HA 0.293 4.632 4.340 -0.001 0.000 0.277 355 R C -0.206 176.133 176.300 0.066 0.000 1.026 355 R CA -0.974 55.181 56.100 0.092 0.000 1.058 355 R CB 0.660 30.985 30.300 0.040 0.000 1.078 355 R HN 0.572 nan 8.270 nan 0.000 0.509 356 K N 0.772 121.211 120.400 0.065 0.000 4.814 356 K HA -0.213 4.106 4.320 -0.001 0.000 0.295 356 K C -0.851 175.806 176.600 0.096 0.000 0.828 356 K CA 1.448 57.722 56.287 -0.021 0.000 0.895 356 K CB -0.843 31.481 32.500 -0.293 0.000 1.810 356 K HN 0.912 nan 8.250 nan 0.000 0.418 357 T N 0.771 115.508 114.554 0.305 0.000 3.128 357 T HA 0.354 4.703 4.350 -0.001 0.000 0.363 357 T C 0.205 175.049 174.700 0.240 0.000 1.610 357 T CA -0.800 61.497 62.100 0.327 0.000 1.126 357 T CB 0.907 69.870 68.868 0.157 0.000 1.416 357 T HN 0.252 nan 8.240 nan 0.000 0.480 358 L N 3.291 124.611 121.223 0.162 0.000 2.667 358 L HA 0.441 4.781 4.340 -0.001 0.000 0.232 358 L C 0.708 177.603 176.870 0.042 0.000 1.138 358 L CA 0.010 54.887 54.840 0.062 0.000 0.921 358 L CB 0.028 42.069 42.059 -0.031 0.000 1.180 358 L HN 0.579 nan 8.230 nan 0.000 0.487 359 N N 0.941 119.663 118.700 0.037 0.000 2.664 359 N HA 0.211 4.951 4.740 -0.001 0.000 0.287 359 N C -2.659 172.809 175.510 -0.071 0.000 1.869 359 N CA -0.805 52.251 53.050 0.009 0.000 0.832 359 N CB 1.180 39.686 38.487 0.031 0.000 1.293 359 N HN -0.011 nan 8.380 nan 0.000 0.498 360 P HA 0.128 nan 4.420 nan 0.000 0.268 360 P C -0.115 176.826 177.300 -0.598 0.000 1.208 360 P CA 0.149 62.924 63.100 -0.541 0.000 0.777 360 P CB 1.431 32.498 31.700 -1.055 0.000 0.875 361 I N 2.207 122.419 120.570 -0.597 0.000 2.502 361 I HA 0.163 4.333 4.170 -0.001 0.000 0.276 361 I C 0.996 176.919 176.117 -0.323 0.000 1.057 361 I CA -0.453 60.652 61.300 -0.325 0.000 1.163 361 I CB 0.374 38.325 38.000 -0.082 0.000 1.288 361 I HN 0.205 nan 8.210 nan 0.000 0.479 362 F N 2.816 122.665 119.950 -0.169 0.000 2.098 362 F HA -0.093 4.433 4.527 -0.001 0.000 0.294 362 F C 1.512 177.337 175.800 0.043 0.000 1.107 362 F CA 0.608 58.559 58.000 -0.082 0.000 1.234 362 F CB -0.150 38.804 39.000 -0.076 0.000 1.002 362 F HN 0.476 nan 8.300 nan 0.000 0.472 363 N N 0.852 119.664 118.700 0.188 0.000 2.725 363 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 363 N C -0.818 174.714 175.510 0.036 0.000 1.103 363 N CA 0.857 53.958 53.050 0.086 0.000 0.707 363 N CB -1.484 37.038 38.487 0.058 0.000 1.043 363 N HN 0.483 nan 8.380 nan 0.000 0.553 364 E N -0.596 119.629 120.200 0.042 0.000 2.222 364 E HA 0.561 4.911 4.350 -0.001 0.000 0.272 364 E C -0.170 176.229 176.600 -0.335 0.000 0.982 364 E CA -0.497 55.802 56.400 -0.168 0.000 0.842 364 E CB 1.225 30.845 29.700 -0.133 0.000 1.144 364 E HN 0.043 nan 8.360 nan 0.000 0.397 365 T N 1.349 115.498 114.554 -0.675 0.000 2.907 365 T HA 0.634 4.984 4.350 -0.001 0.000 0.292 365 T C -1.030 173.022 174.700 -1.081 0.000 1.043 365 T CA -0.714 61.042 62.100 -0.574 0.000 1.003 365 T CB 0.601 69.286 68.868 -0.306 0.000 1.084 365 T HN 0.244 nan 8.240 nan 0.000 0.483 366 F N 0.763 120.511 119.950 -0.336 0.000 2.581 366 F HA 0.435 4.961 4.527 -0.001 0.000 0.311 366 F C -0.043 175.463 175.800 -0.490 0.000 1.113 366 F CA -1.065 56.541 58.000 -0.657 0.000 0.935 366 F CB 2.045 40.477 39.000 -0.946 0.000 1.232 366 F HN 0.325 nan 8.300 nan 0.000 0.445 367 Q N 2.677 122.225 119.800 -0.418 0.000 2.282 367 Q HA 0.649 4.988 4.340 -0.001 0.000 0.260 367 Q C -1.653 174.187 176.000 -0.267 0.000 0.964 367 Q CA -0.728 54.961 55.803 -0.191 0.000 0.880 367 Q CB 2.752 31.422 28.738 -0.113 0.000 1.286 367 Q HN 0.542 nan 8.270 nan 0.000 0.445 368 F N 0.117 120.141 119.950 0.122 0.000 2.540 368 F HA 0.255 4.781 4.527 -0.001 0.000 0.317 368 F C 0.277 176.155 175.800 0.130 0.000 1.104 368 F CA -0.797 57.303 58.000 0.166 0.000 0.913 368 F CB 2.344 41.437 39.000 0.155 0.000 1.170 368 F HN 0.350 nan 8.300 nan 0.000 0.450 369 S N 2.940 118.816 115.700 0.293 0.000 2.464 369 S HA 0.647 5.116 4.470 -0.001 0.000 0.313 369 S C -1.031 173.688 174.600 0.198 0.000 1.078 369 S CA -0.393 57.928 58.200 0.201 0.000 1.096 369 S CB -0.215 63.066 63.200 0.134 0.000 1.032 369 S HN 0.383 nan 8.310 nan 0.000 0.498 370 V N 7.445 127.490 119.914 0.219 0.000 2.577 370 V HA 0.457 4.577 4.120 -0.001 0.000 0.303 370 V C -2.476 173.734 176.094 0.193 0.000 1.042 370 V CA -2.178 60.219 62.300 0.162 0.000 0.872 370 V CB 1.750 33.629 31.823 0.094 0.000 0.998 370 V HN 0.560 nan 8.190 nan 0.000 0.423 371 P HA 0.137 nan 4.420 nan 0.000 0.269 371 P C 0.731 178.101 177.300 0.116 0.000 1.209 371 P CA -0.284 62.902 63.100 0.143 0.000 0.776 371 P CB 0.799 32.552 31.700 0.088 0.000 0.876 372 L N 3.791 125.127 121.223 0.189 0.000 2.079 372 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 372 L C 2.113 178.993 176.870 0.017 0.000 1.081 372 L CA 2.234 57.136 54.840 0.104 0.000 0.752 372 L CB -1.598 40.627 42.059 0.277 0.000 0.896 372 L HN 0.448 nan 8.230 nan 0.000 0.433 373 A N -1.274 121.573 122.820 0.044 0.000 2.076 373 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 373 A C 2.147 179.726 177.584 -0.008 0.000 1.160 373 A CA 1.853 53.903 52.037 0.020 0.000 0.653 373 A CB -0.465 18.553 19.000 0.029 0.000 0.801 373 A HN 0.651 nan 8.150 nan 0.000 0.455 374 E N -0.701 119.488 120.200 -0.019 0.000 2.340 374 E HA 0.136 4.486 4.350 -0.001 0.000 0.194 374 E C 1.672 178.228 176.600 -0.073 0.000 0.996 374 E CA -0.178 56.202 56.400 -0.033 0.000 0.869 374 E CB -0.070 29.622 29.700 -0.014 0.000 0.835 374 E HN 0.567 nan 8.360 nan 0.000 0.493 375 L N 0.938 122.086 121.223 -0.125 0.000 2.081 375 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 375 L C 2.507 179.302 176.870 -0.124 0.000 1.080 375 L CA 1.247 55.978 54.840 -0.181 0.000 0.754 375 L CB -0.410 41.461 42.059 -0.314 0.000 0.893 375 L HN 0.182 nan 8.230 nan 0.000 0.433 376 A N -0.419 122.350 122.820 -0.085 0.000 1.873 376 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 376 A C 1.786 179.341 177.584 -0.047 0.000 1.186 376 A CA 1.106 53.109 52.037 -0.056 0.000 0.616 376 A CB -0.429 18.549 19.000 -0.036 0.000 0.823 376 A HN 0.532 nan 8.150 nan 0.000 0.442 377 Q N -0.838 118.935 119.800 -0.046 0.000 2.283 377 Q HA 0.250 4.590 4.340 -0.001 0.000 0.223 377 Q C -0.234 175.736 176.000 -0.050 0.000 0.918 377 Q CA 0.132 55.911 55.803 -0.041 0.000 0.952 377 Q CB -0.108 28.610 28.738 -0.034 0.000 1.030 377 Q HN 0.313 nan 8.270 nan 0.000 0.452 378 R N 0.085 120.546 120.500 -0.065 0.000 2.740 378 R HA 0.485 4.824 4.340 -0.001 0.000 0.273 378 R C -1.614 174.623 176.300 -0.104 0.000 0.998 378 R CA -0.588 55.460 56.100 -0.088 0.000 0.900 378 R CB 1.317 31.550 30.300 -0.111 0.000 1.223 378 R HN -0.125 nan 8.270 nan 0.000 0.466 379 K N 1.513 121.837 120.400 -0.127 0.000 2.468 379 K HA 0.514 4.833 4.320 -0.001 0.000 0.252 379 K C -1.050 175.416 176.600 -0.223 0.000 0.932 379 K CA -0.445 55.745 56.287 -0.162 0.000 0.794 379 K CB 1.977 34.399 32.500 -0.131 0.000 1.241 379 K HN 0.364 nan 8.250 nan 0.000 0.428 380 L N 2.562 123.594 121.223 -0.318 0.000 2.399 380 L HA 0.416 4.755 4.340 -0.001 0.000 0.266 380 L C -0.374 176.232 176.870 -0.439 0.000 1.114 380 L CA -0.493 54.096 54.840 -0.419 0.000 0.804 380 L CB 0.906 42.615 42.059 -0.584 0.000 1.146 380 L HN 0.636 nan 8.230 nan 0.000 0.451 381 H N 3.465 122.256 119.070 -0.466 0.000 3.181 381 H HA 0.310 4.865 4.556 -0.001 0.000 0.331 381 H C -1.637 173.651 175.328 -0.067 0.000 0.988 381 H CA -0.509 55.340 56.048 -0.333 0.000 1.449 381 H CB 0.872 30.557 29.762 -0.127 0.000 1.749 381 H HN 0.351 nan 8.280 nan 0.000 0.501 382 F N 2.598 122.434 119.950 -0.191 0.000 2.408 382 F HA 0.320 4.846 4.527 -0.001 0.000 0.344 382 F C 0.729 176.490 175.800 -0.065 0.000 1.112 382 F CA -0.827 57.118 58.000 -0.092 0.000 1.096 382 F CB 1.622 40.536 39.000 -0.143 0.000 1.129 382 F HN 0.280 nan 8.300 nan 0.000 0.486 383 S N 2.827 118.693 115.700 0.276 0.000 2.520 383 S HA 0.388 4.858 4.470 -0.001 0.000 0.324 383 S C -0.365 174.208 174.600 -0.045 0.000 1.069 383 S CA -0.669 57.610 58.200 0.132 0.000 1.121 383 S CB 1.187 64.600 63.200 0.354 0.000 0.971 383 S HN 0.303 nan 8.310 nan 0.000 0.463 384 V N 5.032 124.845 119.914 -0.168 0.000 2.461 384 V HA 0.382 4.501 4.120 -0.001 0.000 0.275 384 V C -0.796 175.087 176.094 -0.351 0.000 1.047 384 V CA -0.221 61.966 62.300 -0.189 0.000 0.955 384 V CB 0.001 31.772 31.823 -0.086 0.000 0.988 384 V HN 0.774 nan 8.190 nan 0.000 0.471 385 Y N 1.904 122.006 120.300 -0.330 0.000 2.499 385 Y HA 0.420 4.970 4.550 -0.001 0.000 0.347 385 Y C 0.014 175.802 175.900 -0.186 0.000 0.987 385 Y CA -0.992 56.915 58.100 -0.321 0.000 1.044 385 Y CB 1.992 40.114 38.460 -0.564 0.000 1.245 385 Y HN 0.718 nan 8.280 nan 0.000 0.461 386 D N 2.022 122.564 120.400 0.236 0.000 2.277 386 D HA 0.149 4.789 4.640 -0.001 0.000 0.249 386 D C -0.997 175.551 176.300 0.414 0.000 1.134 386 D CA -0.236 53.941 54.000 0.295 0.000 0.863 386 D CB 0.507 41.428 40.800 0.202 0.000 1.143 386 D HN 0.311 nan 8.370 nan 0.000 0.458 387 F N 3.366 123.550 119.950 0.390 0.000 2.429 387 F HA 0.364 4.890 4.527 -0.001 0.000 0.348 387 F C -0.440 175.243 175.800 -0.196 0.000 1.109 387 F CA 0.062 58.170 58.000 0.180 0.000 1.232 387 F CB 0.785 39.946 39.000 0.268 0.000 1.157 387 F HN 0.268 nan 8.300 nan 0.000 0.564 388 D N 4.637 124.040 120.400 -1.663 0.000 2.819 388 D HA 0.220 4.859 4.640 -0.001 0.000 0.232 388 D C 0.190 175.869 176.300 -1.034 0.000 1.160 388 D CA -0.444 52.993 54.000 -0.938 0.000 0.858 388 D CB 2.338 42.842 40.800 -0.494 0.000 1.610 388 D HN 0.539 nan 8.370 nan 0.000 0.481 389 R N 1.339 121.576 120.500 -0.439 0.000 2.052 389 R HA 0.154 4.493 4.340 -0.001 0.000 0.224 389 R C 1.373 177.427 176.300 -0.410 0.000 1.149 389 R CA 1.305 57.168 56.100 -0.395 0.000 0.962 389 R CB -0.145 29.957 30.300 -0.331 0.000 0.856 389 R HN 0.352 nan 8.270 nan 0.000 0.433 390 F N -0.675 119.218 119.950 -0.095 0.000 2.732 390 F HA 0.372 4.898 4.527 -0.001 0.000 0.303 390 F C 0.414 176.183 175.800 -0.052 0.000 1.110 390 F CA -0.098 57.872 58.000 -0.050 0.000 1.355 390 F CB 0.573 39.558 39.000 -0.024 0.000 1.081 390 F HN -0.092 nan 8.300 nan 0.000 0.565 391 S N -0.301 115.421 115.700 0.035 0.000 2.570 391 S HA 0.402 4.872 4.470 -0.001 0.000 0.270 391 S C -0.722 173.873 174.600 -0.009 0.000 1.149 391 S CA -0.968 57.247 58.200 0.026 0.000 0.837 391 S CB 1.243 64.469 63.200 0.044 0.000 1.124 391 S HN 0.142 nan 8.310 nan 0.000 0.465 392 R N 1.869 122.397 120.500 0.046 0.000 2.537 392 R HA 0.010 4.350 4.340 -0.001 0.000 0.281 392 R C -0.689 175.686 176.300 0.125 0.000 0.988 392 R CA 0.203 56.362 56.100 0.098 0.000 1.077 392 R CB -0.128 30.223 30.300 0.085 0.000 0.932 392 R HN 0.678 nan 8.270 nan 0.000 0.409 393 H N 2.338 121.395 119.070 -0.022 0.000 3.034 393 H HA -0.030 4.526 4.556 -0.001 0.000 0.324 393 H C -0.512 174.924 175.328 0.180 0.000 1.015 393 H CA 0.568 56.641 56.048 0.042 0.000 1.429 393 H CB 0.261 30.031 29.762 0.014 0.000 1.429 393 H HN 0.436 nan 8.280 nan 0.000 0.585 394 D N 2.710 123.280 120.400 0.283 0.000 2.277 394 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 394 D C 0.122 176.617 176.300 0.325 0.000 1.134 394 D CA -0.656 53.497 54.000 0.256 0.000 0.863 394 D CB 1.114 42.001 40.800 0.146 0.000 1.143 394 D HN 0.272 nan 8.370 nan 0.000 0.458 395 L N 3.248 124.603 121.223 0.219 0.000 2.410 395 L HA 0.134 4.473 4.340 -0.001 0.000 0.273 395 L C 0.695 177.491 176.870 -0.124 0.000 1.144 395 L CA 0.395 55.126 54.840 -0.180 0.000 0.863 395 L CB 0.340 42.269 42.059 -0.217 0.000 1.140 395 L HN 0.454 nan 8.230 nan 0.000 0.463 396 I N 3.590 124.046 120.570 -0.190 0.000 2.628 396 I HA 0.316 4.486 4.170 -0.001 0.000 0.255 396 I C 1.169 177.226 176.117 -0.101 0.000 1.119 396 I CA 0.764 62.012 61.300 -0.088 0.000 1.448 396 I CB -0.134 37.839 38.000 -0.045 0.000 1.133 396 I HN 0.809 nan 8.210 nan 0.000 0.438 397 G N -0.218 108.485 108.800 -0.163 0.000 2.320 397 G HA2 0.407 4.366 3.960 -0.001 0.000 0.296 397 G HA3 0.407 4.366 3.960 -0.001 0.000 0.296 397 G C -1.809 173.007 174.900 -0.139 0.000 1.306 397 G CA -0.628 44.399 45.100 -0.122 0.000 0.836 397 G HN 0.030 nan 8.290 nan 0.000 0.517 398 Q N -1.424 118.305 119.800 -0.119 0.000 2.421 398 Q HA 0.686 5.026 4.340 -0.001 0.000 0.280 398 Q C -0.924 174.942 176.000 -0.223 0.000 1.085 398 Q CA -1.188 54.516 55.803 -0.165 0.000 0.807 398 Q CB 3.330 31.981 28.738 -0.146 0.000 1.405 398 Q HN 1.264 nan 8.270 nan 0.000 0.419 399 V N -1.627 118.089 119.914 -0.329 0.000 2.760 399 V HA 0.773 4.892 4.120 -0.001 0.000 0.309 399 V C -1.083 174.610 176.094 -0.667 0.000 1.077 399 V CA -0.679 61.406 62.300 -0.359 0.000 0.910 399 V CB 1.875 33.636 31.823 -0.103 0.000 1.008 399 V HN 0.526 nan 8.190 nan 0.000 0.424 400 V N 5.746 125.215 119.914 -0.742 0.000 2.398 400 V HA 0.488 4.608 4.120 -0.001 0.000 0.286 400 V C 0.013 175.675 176.094 -0.719 0.000 1.026 400 V CA -0.554 61.210 62.300 -0.893 0.000 0.868 400 V CB 1.511 32.526 31.823 -1.347 0.000 0.982 400 V HN 0.847 nan 8.190 nan 0.000 0.443 401 L N 4.085 124.964 121.223 -0.573 0.000 2.255 401 L HA 0.408 4.748 4.340 -0.001 0.000 0.289 401 L C 0.388 177.136 176.870 -0.204 0.000 1.046 401 L CA -0.275 54.356 54.840 -0.349 0.000 0.816 401 L CB 1.178 42.984 42.059 -0.421 0.000 1.197 401 L HN 0.665 nan 8.230 nan 0.000 0.427 402 D N 3.047 123.440 120.400 -0.012 0.000 2.314 402 D HA -0.063 4.577 4.640 -0.001 0.000 0.252 402 D C 0.236 176.550 176.300 0.023 0.000 1.295 402 D CA -0.206 53.863 54.000 0.116 0.000 0.995 402 D CB 0.530 41.505 40.800 0.291 0.000 1.125 402 D HN 0.551 nan 8.370 nan 0.000 0.537 403 N N 1.001 119.723 118.700 0.036 0.000 1.801 403 N HA -0.183 4.556 4.740 -0.001 0.000 0.315 403 N C 0.975 176.463 175.510 -0.038 0.000 1.326 403 N CA 0.455 53.500 53.050 -0.009 0.000 0.840 403 N CB -0.342 38.148 38.487 0.004 0.000 1.126 403 N HN 0.430 nan 8.380 nan 0.000 0.499 404 L N 1.499 122.672 121.223 -0.084 0.000 2.093 404 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 404 L C 2.395 179.208 176.870 -0.094 0.000 1.085 404 L CA 0.513 55.288 54.840 -0.109 0.000 0.755 404 L CB -0.402 41.558 42.059 -0.165 0.000 0.904 404 L HN 0.532 nan 8.230 nan 0.000 0.435 405 L N 0.640 121.800 121.223 -0.104 0.000 1.978 405 L HA -0.277 4.062 4.340 -0.001 0.000 0.218 405 L C 2.495 179.354 176.870 -0.018 0.000 1.075 405 L CA 2.169 56.956 54.840 -0.089 0.000 0.767 405 L CB -0.631 41.387 42.059 -0.068 0.000 0.890 405 L HN 0.422 nan 8.230 nan 0.000 0.434 406 E N -0.463 119.737 120.200 -0.001 0.000 2.110 406 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 406 E C 2.192 178.813 176.600 0.035 0.000 0.988 406 E CA 1.036 57.451 56.400 0.025 0.000 0.804 406 E CB -0.103 29.612 29.700 0.025 0.000 0.745 406 E HN 0.382 nan 8.360 nan 0.000 0.458 407 L N 0.706 121.946 121.223 0.027 0.000 2.046 407 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 407 L C 2.358 179.260 176.870 0.054 0.000 1.077 407 L CA 1.805 56.673 54.840 0.048 0.000 0.747 407 L CB -0.591 41.494 42.059 0.042 0.000 0.896 407 L HN 0.071 nan 8.230 nan 0.000 0.432 408 A N -1.195 121.646 122.820 0.035 0.000 1.898 408 A HA -0.189 4.130 4.320 -0.001 0.000 0.214 408 A C 2.283 179.911 177.584 0.073 0.000 1.183 408 A CA 1.240 53.307 52.037 0.050 0.000 0.622 408 A CB -0.540 18.483 19.000 0.039 0.000 0.824 408 A HN 0.423 nan 8.150 nan 0.000 0.444 409 E N -1.203 119.046 120.200 0.081 0.000 2.273 409 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 409 E C 0.078 176.738 176.600 0.101 0.000 1.002 409 E CA 0.950 57.421 56.400 0.118 0.000 0.828 409 E CB -0.006 29.768 29.700 0.122 0.000 0.747 409 E HN 0.693 nan 8.360 nan 0.000 0.491 410 Q N -1.436 118.412 119.800 0.080 0.000 2.849 410 Q HA 0.167 4.507 4.340 -0.001 0.000 0.267 410 Q C -2.669 173.371 176.000 0.067 0.000 0.957 410 Q CA -1.194 54.652 55.803 0.072 0.000 0.856 410 Q CB 1.827 30.605 28.738 0.067 0.000 1.740 410 Q HN -0.006 nan 8.270 nan 0.000 0.441 411 P HA 0.604 nan 4.420 nan 0.000 0.314 411 P C -2.581 174.755 177.300 0.061 0.000 1.306 411 P CA -1.265 61.871 63.100 0.060 0.000 0.782 411 P CB 0.976 32.709 31.700 0.055 0.000 1.337 412 P HA 0.362 nan 4.420 nan 0.000 0.324 412 P C -0.634 176.693 177.300 0.044 0.000 1.720 412 P CA 0.162 63.291 63.100 0.049 0.000 1.431 412 P CB 0.433 32.160 31.700 0.044 0.000 1.700 413 D N 0.242 120.670 120.400 0.047 0.000 2.540 413 D HA 0.221 4.860 4.640 -0.001 0.000 0.229 413 D C 0.018 176.349 176.300 0.051 0.000 1.250 413 D CA 0.179 54.205 54.000 0.044 0.000 0.817 413 D CB 0.710 41.534 40.800 0.041 0.000 1.060 413 D HN 0.013 nan 8.370 nan 0.000 0.508 414 R N 0.841 121.375 120.500 0.057 0.000 3.172 414 R HA 0.213 4.553 4.340 -0.001 0.000 0.259 414 R C -2.801 173.542 176.300 0.072 0.000 1.618 414 R CA -0.999 55.144 56.100 0.071 0.000 1.047 414 R CB 1.564 31.907 30.300 0.072 0.000 1.438 414 R HN -0.108 nan 8.270 nan 0.000 0.427 415 P HA 0.036 nan 4.420 nan 0.000 0.266 415 P C -0.584 176.708 177.300 -0.014 0.000 1.195 415 P CA -0.149 62.937 63.100 -0.024 0.000 0.768 415 P CB 0.560 32.199 31.700 -0.103 0.000 0.838 416 L N -0.180 120.981 121.223 -0.102 0.000 2.325 416 L HA 0.751 5.091 4.340 -0.001 0.000 0.278 416 L C -0.906 175.730 176.870 -0.389 0.000 1.023 416 L CA -0.785 54.027 54.840 -0.046 0.000 0.811 416 L CB 1.119 43.228 42.059 0.083 0.000 1.249 416 L HN 0.250 nan 8.230 nan 0.000 0.431 417 W N 1.396 122.575 121.300 -0.201 0.000 2.627 417 W HA 0.754 5.414 4.660 -0.001 0.000 0.339 417 W C -0.185 176.223 176.519 -0.185 0.000 1.058 417 W CA -0.524 56.658 57.345 -0.273 0.000 1.223 417 W CB 1.504 30.874 29.460 -0.149 0.000 1.389 417 W HN 0.319 nan 8.180 nan 0.000 0.541 418 R N 1.358 121.868 120.500 0.016 0.000 2.673 418 R HA 0.267 4.607 4.340 -0.001 0.000 0.281 418 R C -1.197 175.142 176.300 0.064 0.000 0.991 418 R CA -1.024 55.121 56.100 0.076 0.000 0.896 418 R CB 1.721 32.080 30.300 0.097 0.000 1.201 418 R HN 0.436 nan 8.270 nan 0.000 0.457 419 D N 2.302 122.713 120.400 0.017 0.000 2.350 419 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 419 D C 0.496 176.718 176.300 -0.130 0.000 1.119 419 D CA 0.016 53.971 54.000 -0.074 0.000 0.886 419 D CB 1.061 41.739 40.800 -0.202 0.000 1.195 419 D HN 0.315 nan 8.370 nan 0.000 0.437 420 I N 2.550 123.071 120.570 -0.082 0.000 2.494 420 I HA -0.032 4.137 4.170 -0.001 0.000 0.289 420 I C 0.506 176.540 176.117 -0.138 0.000 1.106 420 I CA -0.281 60.970 61.300 -0.081 0.000 1.369 420 I CB 0.142 38.126 38.000 -0.027 0.000 1.410 420 I HN 0.096 nan 8.210 nan 0.000 0.523 421 L N 7.648 128.779 121.223 -0.154 0.000 2.536 421 L HA 0.123 4.462 4.340 -0.001 0.000 0.282 421 L C 0.610 177.446 176.870 -0.057 0.000 1.147 421 L CA 0.036 54.799 54.840 -0.129 0.000 0.936 421 L CB -0.641 41.366 42.059 -0.085 0.000 1.279 421 L HN 0.577 nan 8.230 nan 0.000 0.461 422 E N 2.256 122.435 120.200 -0.035 0.000 2.392 422 E HA 0.503 4.852 4.350 -0.001 0.000 0.264 422 E C 0.372 176.988 176.600 0.026 0.000 1.024 422 E CA 0.239 56.635 56.400 -0.007 0.000 0.903 422 E CB 0.993 30.696 29.700 0.005 0.000 0.963 422 E HN 0.709 nan 8.360 nan 0.000 0.432 423 G N 1.362 110.175 108.800 0.022 0.000 2.238 423 G HA2 0.328 4.288 3.960 -0.001 0.000 0.276 423 G HA3 0.328 4.288 3.960 -0.001 0.000 0.276 423 G C -0.240 174.679 174.900 0.033 0.000 1.744 423 G CA -0.681 44.444 45.100 0.042 0.000 0.912 423 G HN 0.661 nan 8.290 nan 0.000 0.744 424 G N 0.004 108.826 108.800 0.037 0.000 2.224 424 G HA2 0.492 4.451 3.960 -0.001 0.000 0.239 424 G HA3 0.492 4.451 3.960 -0.001 0.000 0.239 424 G C 0.508 175.432 174.900 0.040 0.000 1.240 424 G CA 1.033 46.155 45.100 0.037 0.000 0.896 424 G HN 1.695 nan 8.290 nan 0.000 0.496 425 S N 2.276 118.001 115.700 0.042 0.000 2.721 425 S HA 0.359 4.829 4.470 -0.001 0.000 0.264 425 S C 0.084 174.727 174.600 0.072 0.000 1.161 425 S CA -0.761 57.469 58.200 0.051 0.000 1.113 425 S CB 0.622 63.847 63.200 0.042 0.000 1.079 425 S HN 0.701 nan 8.310 nan 0.000 0.479 426 E N 2.370 122.608 120.200 0.063 0.000 2.869 426 E HA 0.264 4.613 4.350 -0.001 0.000 0.258 426 E C 0.913 177.553 176.600 0.067 0.000 1.354 426 E CA -0.762 55.678 56.400 0.067 0.000 1.065 426 E CB 0.464 30.193 29.700 0.049 0.000 1.215 426 E HN 0.605 nan 8.360 nan 0.000 0.659 427 K N 0.018 120.452 120.400 0.056 0.000 2.173 427 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 427 K C 0.039 176.654 176.600 0.024 0.000 1.046 427 K CA 1.336 57.649 56.287 0.043 0.000 0.929 427 K CB -0.071 32.446 32.500 0.028 0.000 0.720 427 K HN 0.420 nan 8.250 nan 0.000 0.453 428 A N 1.938 124.772 122.820 0.023 0.000 2.273 428 A HA 0.180 4.500 4.320 -0.001 0.000 0.320 428 A C -1.277 176.320 177.584 0.021 0.000 1.358 428 A CA -0.762 51.283 52.037 0.014 0.000 0.910 428 A CB 0.787 19.796 19.000 0.014 0.000 1.159 428 A HN 0.286 nan 8.150 nan 0.000 0.526 429 D N 2.277 122.684 120.400 0.012 0.000 2.255 429 D HA 0.360 4.999 4.640 -0.001 0.000 0.249 429 D C 1.004 177.323 176.300 0.031 0.000 1.078 429 D CA -0.359 53.655 54.000 0.024 0.000 0.896 429 D CB 0.894 41.701 40.800 0.013 0.000 1.194 429 D HN 0.365 nan 8.370 nan 0.000 0.429 430 L N 2.275 123.527 121.223 0.048 0.000 2.179 430 L HA 0.257 4.597 4.340 -0.001 0.000 0.208 430 L C 1.424 178.340 176.870 0.077 0.000 1.096 430 L CA 0.717 55.592 54.840 0.058 0.000 0.779 430 L CB -0.723 41.373 42.059 0.061 0.000 0.922 430 L HN 0.681 nan 8.230 nan 0.000 0.443 431 G N -0.133 108.721 108.800 0.089 0.000 2.357 431 G HA2 0.012 3.971 3.960 -0.001 0.000 0.643 431 G HA3 0.012 3.971 3.960 -0.001 0.000 0.643 431 G C -1.510 173.492 174.900 0.170 0.000 1.358 431 G CA -0.954 44.217 45.100 0.118 0.000 0.986 431 G HN 0.007 nan 8.290 nan 0.000 0.620 432 E N -1.118 119.216 120.200 0.223 0.000 2.202 432 E HA 0.740 5.090 4.350 -0.001 0.000 0.272 432 E C -0.439 176.488 176.600 0.545 0.000 0.951 432 E CA -0.751 55.862 56.400 0.355 0.000 0.813 432 E CB 2.350 32.201 29.700 0.252 0.000 1.151 432 E HN 0.785 nan 8.360 nan 0.000 0.398 433 L N 2.441 123.978 121.223 0.524 0.000 2.356 433 L HA 0.567 4.906 4.340 -0.001 0.000 0.277 433 L C -1.347 175.581 176.870 0.097 0.000 0.996 433 L CA -0.510 54.549 54.840 0.365 0.000 0.822 433 L CB 1.524 43.795 42.059 0.353 0.000 1.256 433 L HN 0.386 nan 8.230 nan 0.000 0.413 434 N N 4.122 122.596 118.700 -0.377 0.000 2.400 434 N HA 0.734 5.473 4.740 -0.001 0.000 0.288 434 N C -1.498 173.877 175.510 -0.225 0.000 1.024 434 N CA -0.202 52.343 53.050 -0.842 0.000 0.894 434 N CB 0.889 38.338 38.487 -1.731 0.000 1.173 434 N HN 0.475 nan 8.380 nan 0.000 0.487 435 F N 0.070 119.923 119.950 -0.161 0.000 2.678 435 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 435 F C -0.042 175.803 175.800 0.075 0.000 1.118 435 F CA -1.216 56.777 58.000 -0.011 0.000 0.959 435 F CB 0.210 39.250 39.000 0.067 0.000 1.305 435 F HN 0.323 nan 8.300 nan 0.000 0.443 436 S N 1.765 117.650 115.700 0.309 0.000 2.646 436 S HA 0.870 5.340 4.470 -0.001 0.000 0.273 436 S C -1.172 173.657 174.600 0.382 0.000 1.168 436 S CA -0.507 57.845 58.200 0.253 0.000 1.013 436 S CB 1.594 64.871 63.200 0.128 0.000 1.098 436 S HN 1.072 nan 8.310 nan 0.000 0.544 437 L N -0.256 121.103 121.223 0.227 0.000 2.830 437 L HA 0.435 4.774 4.340 -0.001 0.000 0.259 437 L C -1.538 175.349 176.870 0.029 0.000 0.943 437 L CA -0.153 54.753 54.840 0.109 0.000 0.997 437 L CB 1.268 43.304 42.059 -0.039 0.000 1.427 437 L HN 1.082 nan 8.230 nan 0.000 0.456 438 C N 4.456 123.773 119.300 0.029 0.000 2.446 438 C HA 0.646 5.105 4.460 -0.001 0.000 0.329 438 C C -1.399 173.624 174.990 0.056 0.000 1.166 438 C CA -0.613 58.419 59.018 0.024 0.000 1.341 438 C CB 0.700 28.456 27.740 0.025 0.000 1.970 438 C HN 0.718 nan 8.230 nan 0.000 0.452 439 Y N 7.339 127.567 120.300 -0.119 0.000 2.345 439 Y HA 0.653 5.202 4.550 -0.001 0.000 0.331 439 Y C -0.770 175.084 175.900 -0.077 0.000 0.959 439 Y CA -1.126 56.903 58.100 -0.118 0.000 1.204 439 Y CB 0.759 39.090 38.460 -0.214 0.000 1.135 439 Y HN 0.547 nan 8.280 nan 0.000 0.477 440 L N 10.033 130.927 121.223 -0.548 0.000 2.312 440 L HA 0.299 4.638 4.340 -0.001 0.000 0.287 440 L C -1.874 174.495 176.870 -0.836 0.000 1.091 440 L CA -2.187 52.351 54.840 -0.503 0.000 0.846 440 L CB 0.684 42.580 42.059 -0.273 0.000 1.219 440 L HN 0.560 nan 8.230 nan 0.000 0.439 441 P HA -0.067 nan 4.420 nan 0.000 0.217 441 P C 1.470 178.634 177.300 -0.226 0.000 1.151 441 P CA 1.008 63.835 63.100 -0.456 0.000 0.828 441 P CB 0.138 31.778 31.700 -0.101 0.000 0.788 442 T N -2.408 112.038 114.554 -0.180 0.000 2.929 442 T HA -0.018 4.332 4.350 -0.001 0.000 0.271 442 T C 1.672 176.313 174.700 -0.099 0.000 1.085 442 T CA 1.427 63.465 62.100 -0.105 0.000 1.125 442 T CB -0.677 68.140 68.868 -0.084 0.000 0.874 442 T HN 0.091 nan 8.240 nan 0.000 0.494 443 A N -0.080 122.652 122.820 -0.147 0.000 2.427 443 A HA 0.683 5.002 4.320 -0.001 0.000 0.225 443 A C 1.855 179.383 177.584 -0.093 0.000 1.257 443 A CA 0.507 52.483 52.037 -0.102 0.000 0.985 443 A CB -0.130 18.814 19.000 -0.094 0.000 1.136 443 A HN 1.038 nan 8.150 nan 0.000 0.538 444 G N -0.217 108.482 108.800 -0.168 0.000 2.155 444 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 444 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 444 G C 0.107 175.024 174.900 0.028 0.000 0.983 444 G CA 0.436 45.511 45.100 -0.041 0.000 0.676 444 G HN 0.484 nan 8.290 nan 0.000 0.528 445 L N 0.441 121.614 121.223 -0.085 0.000 2.315 445 L HA 0.537 4.877 4.340 -0.001 0.000 0.283 445 L C 0.676 177.595 176.870 0.082 0.000 1.089 445 L CA -0.505 54.341 54.840 0.009 0.000 0.833 445 L CB 1.209 43.249 42.059 -0.032 0.000 1.170 445 L HN 0.309 nan 8.230 nan 0.000 0.442 446 L N 4.311 125.692 121.223 0.264 0.000 2.296 446 L HA 0.534 4.874 4.340 -0.001 0.000 0.286 446 L C -0.518 176.497 176.870 0.241 0.000 1.023 446 L CA 0.063 55.096 54.840 0.321 0.000 0.812 446 L CB 1.635 43.907 42.059 0.354 0.000 1.223 446 L HN 0.485 nan 8.230 nan 0.000 0.421 447 T N 3.945 118.596 114.554 0.161 0.000 2.840 447 T HA 0.328 4.678 4.350 -0.001 0.000 0.287 447 T C 0.985 175.762 174.700 0.127 0.000 0.991 447 T CA -0.645 61.532 62.100 0.128 0.000 0.964 447 T CB 1.754 70.661 68.868 0.066 0.000 0.954 447 T HN 0.393 nan 8.240 nan 0.000 0.438 448 V N 1.507 121.508 119.914 0.145 0.000 2.283 448 V HA 0.043 4.163 4.120 -0.001 0.000 0.239 448 V C 0.860 177.029 176.094 0.125 0.000 1.035 448 V CA 0.520 62.889 62.300 0.116 0.000 1.018 448 V CB -1.129 30.736 31.823 0.070 0.000 0.658 448 V HN 1.161 nan 8.190 nan 0.000 0.459 449 T N 2.611 117.218 114.554 0.087 0.000 2.995 449 T HA -0.121 4.228 4.350 -0.001 0.000 0.456 449 T C -0.326 174.452 174.700 0.131 0.000 0.777 449 T CA -0.129 62.028 62.100 0.094 0.000 2.404 449 T CB -1.284 67.642 68.868 0.096 0.000 1.682 449 T HN 0.200 nan 8.240 nan 0.000 0.624 450 I N 3.480 124.100 120.570 0.084 0.000 2.517 450 I HA 0.155 4.325 4.170 -0.001 0.000 0.285 450 I C 1.864 178.081 176.117 0.166 0.000 1.106 450 I CA -0.338 61.025 61.300 0.104 0.000 1.402 450 I CB 0.102 38.061 38.000 -0.069 0.000 1.399 450 I HN 0.579 nan 8.210 nan 0.000 0.535 451 I N 5.864 126.526 120.570 0.153 0.000 2.499 451 I HA -0.002 4.167 4.170 -0.001 0.000 0.243 451 I C 0.938 177.140 176.117 0.142 0.000 1.085 451 I CA 0.753 62.111 61.300 0.097 0.000 1.422 451 I CB 0.043 38.024 38.000 -0.033 0.000 1.165 451 I HN 0.621 nan 8.210 nan 0.000 0.440 452 K N 0.579 121.043 120.400 0.107 0.000 2.680 452 K HA 0.776 5.095 4.320 -0.001 0.000 0.295 452 K C -1.691 175.024 176.600 0.192 0.000 1.052 452 K CA -0.936 55.444 56.287 0.154 0.000 0.863 452 K CB 2.051 34.603 32.500 0.088 0.000 1.549 452 K HN -0.045 nan 8.250 nan 0.000 0.391 453 A N 0.313 123.298 122.820 0.275 0.000 2.539 453 A HA 0.712 5.032 4.320 -0.001 0.000 0.296 453 A C -1.413 176.370 177.584 0.332 0.000 1.073 453 A CA -0.503 51.745 52.037 0.351 0.000 0.700 453 A CB 2.036 21.219 19.000 0.306 0.000 1.296 453 A HN 0.688 nan 8.150 nan 0.000 0.405 454 S N 1.024 116.929 115.700 0.342 0.000 2.536 454 S HA 0.519 4.988 4.470 -0.001 0.000 0.287 454 S C 0.197 174.858 174.600 0.102 0.000 1.101 454 S CA -0.029 58.275 58.200 0.174 0.000 0.950 454 S CB 0.930 64.167 63.200 0.062 0.000 1.056 454 S HN 1.782 nan 8.310 nan 0.000 0.481 455 N N 1.808 120.530 118.700 0.036 0.000 2.721 455 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 455 N C -0.452 175.081 175.510 0.039 0.000 1.072 455 N CA 0.420 53.467 53.050 -0.006 0.000 0.710 455 N CB -1.576 36.858 38.487 -0.088 0.000 0.993 455 N HN 0.548 nan 8.380 nan 0.000 0.547 456 L N 0.416 121.687 121.223 0.079 0.000 2.489 456 L HA 0.016 4.355 4.340 -0.001 0.000 0.285 456 L C 1.308 178.223 176.870 0.074 0.000 1.259 456 L CA 1.035 55.931 54.840 0.093 0.000 0.828 456 L CB 0.133 42.261 42.059 0.115 0.000 1.094 456 L HN 0.192 nan 8.230 nan 0.000 0.524 457 K N 1.698 122.141 120.400 0.072 0.000 2.234 457 K HA 0.458 4.777 4.320 -0.001 0.000 0.282 457 K C -0.607 176.038 176.600 0.076 0.000 1.039 457 K CA -0.567 55.755 56.287 0.059 0.000 0.928 457 K CB 0.827 33.356 32.500 0.047 0.000 1.039 457 K HN 0.712 nan 8.250 nan 0.000 0.470 458 A N 5.054 127.915 122.820 0.068 0.000 2.488 458 A HA 0.128 4.447 4.320 -0.001 0.000 0.249 458 A C 0.617 178.231 177.584 0.051 0.000 1.083 458 A CA 0.056 52.136 52.037 0.073 0.000 0.768 458 A CB 0.237 19.251 19.000 0.023 0.000 1.017 458 A HN 0.856 nan 8.150 nan 0.000 0.496 459 M N 0.625 120.266 119.600 0.068 0.000 2.296 459 M HA 0.160 4.640 4.480 -0.001 0.000 0.291 459 M C -0.483 175.846 176.300 0.047 0.000 1.013 459 M CA 0.263 55.596 55.300 0.057 0.000 1.089 459 M CB -0.179 32.466 32.600 0.075 0.000 1.677 459 M HN 0.606 nan 8.290 nan 0.000 0.584 460 D N 0.719 121.149 120.400 0.050 0.000 2.268 460 D HA 0.341 4.980 4.640 -0.001 0.000 0.249 460 D C 1.183 177.477 176.300 -0.009 0.000 1.008 460 D CA -0.427 53.595 54.000 0.036 0.000 0.939 460 D CB 2.516 43.358 40.800 0.070 0.000 1.170 460 D HN 0.014 nan 8.370 nan 0.000 0.468 461 L N 0.638 121.853 121.223 -0.012 0.000 2.201 461 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 461 L C 2.674 179.507 176.870 -0.061 0.000 1.105 461 L CA 1.207 56.026 54.840 -0.035 0.000 0.775 461 L CB -0.562 41.483 42.059 -0.022 0.000 0.913 461 L HN 0.556 nan 8.230 nan 0.000 0.440 462 T N -2.977 111.551 114.554 -0.043 0.000 2.737 462 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 462 T C 1.493 176.075 174.700 -0.196 0.000 1.040 462 T CA 1.646 63.711 62.100 -0.059 0.000 1.142 462 T CB -0.081 68.798 68.868 0.017 0.000 0.861 462 T HN 0.520 nan 8.240 nan 0.000 0.456 463 G N -0.813 107.817 108.800 -0.283 0.000 2.935 463 G HA2 0.128 4.087 3.960 -0.001 0.000 0.213 463 G HA3 0.128 4.087 3.960 -0.001 0.000 0.213 463 G C 0.073 174.507 174.900 -0.777 0.000 0.984 463 G CA -0.171 44.561 45.100 -0.613 0.000 0.790 463 G HN 0.533 nan 8.290 nan 0.000 0.538 464 F N 0.510 120.476 119.950 0.027 0.000 3.430 464 F HA 0.804 5.330 4.527 -0.001 0.000 0.299 464 F C 0.420 176.249 175.800 0.049 0.000 1.472 464 F CA -0.683 57.336 58.000 0.033 0.000 1.004 464 F CB 1.099 40.118 39.000 0.031 0.000 1.708 464 F HN 0.021 nan 8.300 nan 0.000 0.435 465 S N -0.792 115.102 115.700 0.324 0.000 2.550 465 S HA 0.377 4.847 4.470 -0.001 0.000 0.270 465 S C -2.138 172.584 174.600 0.203 0.000 1.145 465 S CA -0.846 57.483 58.200 0.215 0.000 0.852 465 S CB 1.995 65.301 63.200 0.176 0.000 1.119 465 S HN 0.324 nan 8.310 nan 0.000 0.465 466 D N 2.578 123.110 120.400 0.219 0.000 2.540 466 D HA 0.373 5.013 4.640 -0.001 0.000 0.251 466 D C -2.626 173.851 176.300 0.296 0.000 1.159 466 D CA -1.403 52.731 54.000 0.223 0.000 0.974 466 D CB 0.502 41.444 40.800 0.236 0.000 0.996 466 D HN 0.127 nan 8.370 nan 0.000 0.512 467 P HA 0.218 nan 4.420 nan 0.000 0.278 467 P C -0.872 176.703 177.300 0.458 0.000 1.238 467 P CA -0.379 62.906 63.100 0.308 0.000 0.794 467 P CB 0.398 32.261 31.700 0.272 0.000 0.955 468 Y N -0.584 119.833 120.300 0.195 0.000 2.677 468 Y HA 0.804 5.354 4.550 -0.001 0.000 0.334 468 Y C -1.579 174.280 175.900 -0.067 0.000 1.154 468 Y CA -1.586 56.567 58.100 0.088 0.000 1.070 468 Y CB 0.822 39.338 38.460 0.094 0.000 1.294 468 Y HN 0.032 nan 8.280 nan 0.000 0.475 469 V N 1.887 121.666 119.914 -0.226 0.000 2.487 469 V HA 0.394 4.514 4.120 -0.001 0.000 0.298 469 V C -0.731 175.275 176.094 -0.147 0.000 1.028 469 V CA -1.063 61.056 62.300 -0.302 0.000 0.860 469 V CB 1.453 33.041 31.823 -0.392 0.000 0.991 469 V HN 0.744 nan 8.190 nan 0.000 0.427 470 K N 3.818 124.120 120.400 -0.164 0.000 2.334 470 K HA 0.726 5.045 4.320 -0.001 0.000 0.265 470 K C -0.227 176.339 176.600 -0.056 0.000 1.039 470 K CA -0.328 55.932 56.287 -0.045 0.000 0.920 470 K CB 1.151 33.634 32.500 -0.028 0.000 1.160 470 K HN 0.866 nan 8.250 nan 0.000 0.451 471 A N 2.896 125.712 122.820 -0.007 0.000 2.301 471 A HA 0.483 4.802 4.320 -0.001 0.000 0.298 471 A C -0.780 176.849 177.584 0.075 0.000 1.185 471 A CA -0.557 51.476 52.037 -0.006 0.000 0.830 471 A CB 0.640 19.670 19.000 0.049 0.000 1.112 471 A HN 0.711 nan 8.150 nan 0.000 0.508 472 S N 2.205 117.862 115.700 -0.073 0.000 2.614 472 S HA 0.526 4.995 4.470 -0.001 0.000 0.288 472 S C -0.802 173.643 174.600 -0.259 0.000 1.137 472 S CA -0.691 57.458 58.200 -0.086 0.000 0.992 472 S CB 1.113 64.290 63.200 -0.038 0.000 1.026 472 S HN 0.690 nan 8.310 nan 0.000 0.486 473 L N 3.180 124.185 121.223 -0.364 0.000 2.455 473 L HA 0.482 4.821 4.340 -0.001 0.000 0.272 473 L C -0.740 175.987 176.870 -0.239 0.000 1.174 473 L CA 0.294 54.887 54.840 -0.411 0.000 0.869 473 L CB -0.052 41.757 42.059 -0.418 0.000 1.130 473 L HN 0.718 nan 8.230 nan 0.000 0.474 474 I N 3.603 124.019 120.570 -0.257 0.000 2.499 474 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 474 I C -0.582 175.402 176.117 -0.221 0.000 1.048 474 I CA -0.388 60.787 61.300 -0.209 0.000 1.062 474 I CB 1.945 39.817 38.000 -0.214 0.000 1.238 474 I HN 0.533 nan 8.210 nan 0.000 0.426 475 S N 5.548 121.150 115.700 -0.163 0.000 2.733 475 S HA 0.319 4.788 4.470 -0.001 0.000 0.294 475 S C -0.462 174.068 174.600 -0.116 0.000 1.149 475 S CA -0.380 57.728 58.200 -0.153 0.000 1.034 475 S CB 0.595 63.722 63.200 -0.121 0.000 1.015 475 S HN 0.728 nan 8.310 nan 0.000 0.486 476 E N 3.034 123.162 120.200 -0.119 0.000 2.252 476 E HA -0.246 4.103 4.350 -0.001 0.000 0.218 476 E C 0.952 177.505 176.600 -0.079 0.000 1.253 476 E CA 0.616 56.962 56.400 -0.090 0.000 0.705 476 E CB -1.841 27.817 29.700 -0.070 0.000 1.172 476 E HN 1.451 nan 8.360 nan 0.000 0.369 477 G N 0.595 109.342 108.800 -0.088 0.000 2.284 477 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.261 477 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.261 477 G C 0.415 175.274 174.900 -0.068 0.000 0.997 477 G CA 0.756 45.811 45.100 -0.074 0.000 0.621 477 G HN 0.489 nan 8.290 nan 0.000 0.534 478 R N 0.774 121.233 120.500 -0.069 0.000 2.357 478 R HA 0.553 4.893 4.340 -0.001 0.000 0.296 478 R C 0.506 176.765 176.300 -0.068 0.000 1.052 478 R CA -0.770 55.295 56.100 -0.058 0.000 0.988 478 R CB 0.492 30.764 30.300 -0.048 0.000 1.025 478 R HN 0.129 nan 8.270 nan 0.000 0.469 479 R N 5.552 126.019 120.500 -0.056 0.000 2.248 479 R HA 0.107 4.446 4.340 -0.001 0.000 0.328 479 R C -0.008 176.270 176.300 -0.038 0.000 1.067 479 R CA 0.123 56.190 56.100 -0.056 0.000 0.924 479 R CB 0.477 30.751 30.300 -0.043 0.000 1.013 479 R HN 0.838 nan 8.270 nan 0.000 0.454 480 L N 2.681 123.879 121.223 -0.042 0.000 2.388 480 L HA 0.284 4.623 4.340 -0.001 0.000 0.209 480 L C 0.477 177.364 176.870 0.028 0.000 1.061 480 L CA 0.475 55.307 54.840 -0.014 0.000 0.834 480 L CB 0.073 42.115 42.059 -0.027 0.000 1.029 480 L HN 0.347 nan 8.230 nan 0.000 0.473 481 K N 1.056 121.485 120.400 0.049 0.000 2.575 481 K HA 0.275 4.595 4.320 -0.001 0.000 0.255 481 K C -1.420 175.315 176.600 0.225 0.000 0.953 481 K CA -0.356 56.022 56.287 0.151 0.000 0.840 481 K CB 2.671 35.328 32.500 0.262 0.000 1.303 481 K HN -0.002 nan 8.250 nan 0.000 0.438 482 K N 1.118 121.630 120.400 0.185 0.000 2.168 482 K HA 0.771 5.090 4.320 -0.001 0.000 0.239 482 K C -0.619 176.096 176.600 0.192 0.000 0.999 482 K CA -0.849 55.551 56.287 0.188 0.000 0.900 482 K CB 1.742 34.300 32.500 0.095 0.000 1.111 482 K HN 0.314 nan 8.250 nan 0.000 0.452 483 R N 0.549 121.149 120.500 0.167 0.000 2.560 483 R HA 0.278 4.618 4.340 -0.001 0.000 0.267 483 R C -1.720 174.617 176.300 0.062 0.000 1.150 483 R CA -0.402 55.727 56.100 0.048 0.000 0.997 483 R CB 1.442 31.674 30.300 -0.113 0.000 1.250 483 R HN 0.807 nan 8.270 nan 0.000 0.433 484 K N 1.011 121.440 120.400 0.048 0.000 2.168 484 K HA 0.604 4.923 4.320 -0.001 0.000 0.239 484 K C -0.012 176.618 176.600 0.051 0.000 0.999 484 K CA -0.788 55.559 56.287 0.100 0.000 0.900 484 K CB 1.612 34.195 32.500 0.139 0.000 1.111 484 K HN 0.734 nan 8.250 nan 0.000 0.452 485 T N -2.944 111.657 114.554 0.077 0.000 2.844 485 T HA 0.272 4.621 4.350 -0.001 0.000 0.274 485 T C 0.464 175.221 174.700 0.096 0.000 0.991 485 T CA -0.809 61.309 62.100 0.031 0.000 0.983 485 T CB 1.394 70.186 68.868 -0.125 0.000 1.310 485 T HN 0.434 nan 8.240 nan 0.000 0.596 486 S N -0.561 115.225 115.700 0.144 0.000 2.580 486 S HA 0.203 4.673 4.470 -0.001 0.000 0.261 486 S C 0.739 175.476 174.600 0.229 0.000 1.366 486 S CA -0.759 57.533 58.200 0.153 0.000 0.996 486 S CB -0.519 62.782 63.200 0.168 0.000 0.902 486 S HN 0.570 nan 8.310 nan 0.000 0.566 487 I N 1.930 122.567 120.570 0.112 0.000 3.731 487 I HA 0.238 4.407 4.170 -0.001 0.000 0.341 487 I C 0.072 176.254 176.117 0.109 0.000 1.532 487 I CA -0.502 60.861 61.300 0.105 0.000 1.163 487 I CB -1.281 36.630 38.000 -0.149 0.000 1.339 487 I HN 0.460 nan 8.210 nan 0.000 0.449 488 K N 4.021 124.513 120.400 0.153 0.000 2.472 488 K HA -0.124 4.196 4.320 -0.001 0.000 0.269 488 K C 0.550 177.173 176.600 0.039 0.000 1.056 488 K CA 0.729 57.033 56.287 0.029 0.000 1.158 488 K CB 0.252 32.683 32.500 -0.116 0.000 0.821 488 K HN 0.578 nan 8.250 nan 0.000 0.486 489 K N 1.815 122.214 120.400 -0.001 0.000 2.123 489 K HA 0.305 4.624 4.320 -0.001 0.000 0.259 489 K C -0.092 176.510 176.600 0.003 0.000 0.960 489 K CA -0.924 55.375 56.287 0.021 0.000 0.872 489 K CB 0.857 33.358 32.500 0.001 0.000 1.079 489 K HN 0.320 nan 8.250 nan 0.000 0.440 490 N N 0.094 118.825 118.700 0.052 0.000 2.738 490 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 490 N C -1.220 174.167 175.510 -0.204 0.000 1.047 490 N CA 1.434 54.507 53.050 0.039 0.000 0.707 490 N CB -1.064 37.462 38.487 0.064 0.000 0.937 490 N HN 0.901 nan 8.380 nan 0.000 0.545 491 T N -1.335 113.134 114.554 -0.142 0.000 2.841 491 T HA 0.723 5.073 4.350 -0.001 0.000 0.296 491 T C 0.489 175.145 174.700 -0.072 0.000 1.166 491 T CA -0.573 61.378 62.100 -0.248 0.000 1.007 491 T CB 1.246 70.010 68.868 -0.174 0.000 1.253 491 T HN 0.069 nan 8.240 nan 0.000 0.511 492 L N 1.646 122.829 121.223 -0.066 0.000 3.039 492 L HA 0.471 4.810 4.340 -0.001 0.000 0.269 492 L C -0.142 176.753 176.870 0.041 0.000 1.169 492 L CA -0.035 54.836 54.840 0.050 0.000 0.986 492 L CB 0.470 42.599 42.059 0.116 0.000 1.377 492 L HN 0.417 nan 8.230 nan 0.000 0.575 493 N N 0.466 119.162 118.700 -0.007 0.000 2.844 493 N HA 0.280 5.020 4.740 -0.001 0.000 0.268 493 N C -2.643 172.853 175.510 -0.024 0.000 1.574 493 N CA -1.102 51.959 53.050 0.018 0.000 0.838 493 N CB 0.890 39.379 38.487 0.004 0.000 1.177 493 N HN -0.088 nan 8.380 nan 0.000 0.495 494 P HA 0.309 nan 4.420 nan 0.000 0.277 494 P C -0.468 176.681 177.300 -0.252 0.000 1.240 494 P CA -0.171 62.802 63.100 -0.211 0.000 0.798 494 P CB 0.946 32.489 31.700 -0.262 0.000 0.979 495 T N 1.739 116.057 114.554 -0.393 0.000 2.841 495 T HA 0.357 4.707 4.350 -0.001 0.000 0.285 495 T C -0.226 174.244 174.700 -0.382 0.000 0.991 495 T CA 0.084 62.031 62.100 -0.255 0.000 0.966 495 T CB 0.732 69.534 68.868 -0.111 0.000 0.962 495 T HN 0.279 nan 8.240 nan 0.000 0.438 496 Y N 1.369 121.685 120.300 0.027 0.000 2.569 496 Y HA 0.247 4.796 4.550 -0.001 0.000 0.278 496 Y C 1.536 177.448 175.900 0.021 0.000 1.130 496 Y CA -0.490 57.628 58.100 0.029 0.000 1.280 496 Y CB 0.206 38.692 38.460 0.043 0.000 1.379 496 Y HN 0.511 nan 8.280 nan 0.000 0.508 497 N N 1.440 120.253 118.700 0.188 0.000 2.725 497 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 497 N C -1.199 174.370 175.510 0.098 0.000 1.103 497 N CA 1.149 54.263 53.050 0.106 0.000 0.707 497 N CB -1.372 37.150 38.487 0.059 0.000 1.043 497 N HN 0.582 nan 8.380 nan 0.000 0.553 498 E N 0.022 120.298 120.200 0.127 0.000 2.175 498 E HA 0.609 4.959 4.350 -0.001 0.000 0.278 498 E C -0.069 176.561 176.600 0.049 0.000 0.969 498 E CA -0.603 55.846 56.400 0.082 0.000 0.796 498 E CB 1.319 31.079 29.700 0.099 0.000 1.104 498 E HN 0.296 nan 8.360 nan 0.000 0.395 499 A N 4.327 127.163 122.820 0.027 0.000 2.289 499 A HA 0.458 4.778 4.320 -0.001 0.000 0.298 499 A C -0.439 177.134 177.584 -0.018 0.000 1.208 499 A CA -0.532 51.515 52.037 0.015 0.000 0.845 499 A CB 0.199 19.206 19.000 0.012 0.000 1.125 499 A HN 0.576 nan 8.150 nan 0.000 0.517 500 L N 3.314 124.527 121.223 -0.017 0.000 2.307 500 L HA 0.622 4.962 4.340 -0.001 0.000 0.284 500 L C -0.738 176.062 176.870 -0.118 0.000 1.023 500 L CA -0.852 53.933 54.840 -0.091 0.000 0.810 500 L CB 1.614 43.655 42.059 -0.030 0.000 1.231 500 L HN 0.435 nan 8.230 nan 0.000 0.423 501 V N 2.115 121.833 119.914 -0.327 0.000 2.680 501 V HA 0.570 4.689 4.120 -0.001 0.000 0.309 501 V C -0.811 174.982 176.094 -0.502 0.000 1.052 501 V CA -0.646 61.518 62.300 -0.228 0.000 0.908 501 V CB 2.034 33.786 31.823 -0.119 0.000 1.001 501 V HN 0.418 nan 8.190 nan 0.000 0.431 502 F N 0.581 120.554 119.950 0.038 0.000 2.569 502 F HA 0.459 4.985 4.527 -0.002 0.000 0.312 502 F C -0.032 175.809 175.800 0.068 0.000 1.109 502 F CA -0.761 57.267 58.000 0.047 0.000 0.919 502 F CB 1.851 40.883 39.000 0.053 0.000 1.211 502 F HN 0.404 nan 8.300 nan 0.000 0.446 503 D N 3.039 123.568 120.400 0.216 0.000 2.325 503 D HA 0.407 5.046 4.640 -0.001 0.000 0.251 503 D C -0.756 175.657 176.300 0.189 0.000 1.196 503 D CA 0.381 54.478 54.000 0.162 0.000 0.866 503 D CB 1.698 42.555 40.800 0.096 0.000 1.101 503 D HN 0.136 nan 8.370 nan 0.000 0.476 504 V N 2.092 122.138 119.914 0.221 0.000 2.567 504 V HA 0.413 4.532 4.120 -0.001 0.000 0.298 504 V C 0.298 176.541 176.094 0.249 0.000 1.047 504 V CA -1.118 61.309 62.300 0.211 0.000 0.880 504 V CB 1.739 33.684 31.823 0.205 0.000 1.009 504 V HN 0.645 nan 8.190 nan 0.000 0.429 505 A N 6.528 129.445 122.820 0.163 0.000 2.466 505 A HA 0.486 4.806 4.320 -0.001 0.000 0.238 505 A C -1.456 176.255 177.584 0.210 0.000 1.074 505 A CA -0.606 51.524 52.037 0.155 0.000 0.774 505 A CB 0.031 19.086 19.000 0.092 0.000 1.015 505 A HN 0.689 nan 8.150 nan 0.000 0.498 506 P HA -0.124 nan 4.420 nan 0.000 0.219 506 P C 1.001 178.376 177.300 0.126 0.000 1.150 506 P CA 1.315 64.563 63.100 0.247 0.000 0.814 506 P CB 0.120 31.925 31.700 0.175 0.000 0.787 507 E N -0.889 119.364 120.200 0.089 0.000 2.485 507 E HA 0.053 4.402 4.350 -0.001 0.000 0.194 507 E C 0.656 177.284 176.600 0.045 0.000 1.098 507 E CA 0.694 57.128 56.400 0.057 0.000 0.878 507 E CB -0.372 29.354 29.700 0.044 0.000 0.939 507 E HN 0.123 nan 8.360 nan 0.000 0.503 508 S N -0.498 115.233 115.700 0.051 0.000 2.653 508 S HA 0.051 4.521 4.470 -0.001 0.000 0.259 508 S C 1.769 176.392 174.600 0.038 0.000 1.076 508 S CA 0.375 58.597 58.200 0.036 0.000 1.051 508 S CB 0.385 63.609 63.200 0.039 0.000 0.994 508 S HN 0.234 nan 8.310 nan 0.000 0.552 509 V N 2.409 122.330 119.914 0.012 0.000 2.250 509 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 509 V C 2.030 178.310 176.094 0.309 0.000 1.060 509 V CA 2.070 64.408 62.300 0.062 0.000 1.030 509 V CB -1.274 30.257 31.823 -0.487 0.000 0.643 509 V HN 0.439 nan 8.190 nan 0.000 0.445 510 E N 0.775 121.077 120.200 0.170 0.000 2.208 510 E HA -0.297 4.052 4.350 -0.001 0.000 0.202 510 E C 1.894 178.523 176.600 0.049 0.000 1.014 510 E CA 1.742 58.247 56.400 0.175 0.000 0.819 510 E CB -0.361 29.387 29.700 0.079 0.000 0.735 510 E HN 0.703 nan 8.360 nan 0.000 0.469 511 N N 0.188 118.881 118.700 -0.012 0.000 2.236 511 N HA 0.008 4.748 4.740 -0.001 0.000 0.196 511 N C -0.116 175.286 175.510 -0.179 0.000 1.114 511 N CA -0.025 52.970 53.050 -0.091 0.000 0.859 511 N CB 0.769 39.224 38.487 -0.053 0.000 0.982 511 N HN -0.083 nan 8.380 nan 0.000 0.493 512 V N -1.122 118.661 119.914 -0.219 0.000 3.302 512 V HA 0.907 5.026 4.120 -0.001 0.000 0.316 512 V C 0.438 176.060 176.094 -0.787 0.000 1.111 512 V CA 0.088 62.194 62.300 -0.323 0.000 1.029 512 V CB 1.407 33.146 31.823 -0.139 0.000 1.170 512 V HN 0.284 nan 8.190 nan 0.000 0.452 513 G N 0.822 109.206 108.800 -0.692 0.000 2.430 513 G HA2 0.554 4.514 3.960 -0.001 0.000 0.300 513 G HA3 0.554 4.514 3.960 -0.001 0.000 0.300 513 G C -1.835 172.753 174.900 -0.521 0.000 1.330 513 G CA -0.211 44.314 45.100 -0.959 0.000 0.813 513 G HN 1.377 nan 8.290 nan 0.000 0.487 514 L N -2.252 118.704 121.223 -0.446 0.000 2.472 514 L HA 0.912 5.252 4.340 -0.001 0.000 0.260 514 L C -0.557 176.153 176.870 -0.266 0.000 0.963 514 L CA -0.922 53.719 54.840 -0.332 0.000 0.829 514 L CB 2.280 44.135 42.059 -0.341 0.000 1.348 514 L HN 0.672 nan 8.230 nan 0.000 0.408 515 S N 3.706 119.271 115.700 -0.225 0.000 2.461 515 S HA 0.611 5.080 4.470 -0.001 0.000 0.322 515 S C -0.197 174.305 174.600 -0.164 0.000 1.063 515 S CA -0.736 57.361 58.200 -0.172 0.000 1.120 515 S CB 0.151 63.271 63.200 -0.134 0.000 0.968 515 S HN 0.487 nan 8.310 nan 0.000 0.467 516 I N 3.658 124.119 120.570 -0.183 0.000 2.472 516 I HA 0.640 4.810 4.170 -0.001 0.000 0.290 516 I C 0.444 176.496 176.117 -0.109 0.000 1.016 516 I CA -0.677 60.511 61.300 -0.187 0.000 1.348 516 I CB 0.683 38.499 38.000 -0.307 0.000 1.417 516 I HN 0.736 nan 8.210 nan 0.000 0.521 517 A N 5.919 128.672 122.820 -0.111 0.000 2.429 517 A HA 0.579 4.899 4.320 -0.001 0.000 0.289 517 A C -0.827 176.672 177.584 -0.143 0.000 1.043 517 A CA -0.511 51.470 52.037 -0.093 0.000 0.722 517 A CB 1.167 20.114 19.000 -0.089 0.000 1.243 517 A HN 0.381 nan 8.150 nan 0.000 0.415 518 V N 2.625 122.482 119.914 -0.094 0.000 2.555 518 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 518 V C 0.037 176.028 176.094 -0.172 0.000 1.044 518 V CA 0.045 62.274 62.300 -0.119 0.000 1.026 518 V CB 1.098 32.925 31.823 0.007 0.000 0.981 518 V HN 0.635 nan 8.190 nan 0.000 0.480 519 V N 3.591 123.299 119.914 -0.344 0.000 2.588 519 V HA 0.345 4.465 4.120 -0.001 0.000 0.304 519 V C -0.443 175.587 176.094 -0.105 0.000 1.042 519 V CA -0.912 61.191 62.300 -0.328 0.000 0.877 519 V CB 2.108 33.537 31.823 -0.657 0.000 0.996 519 V HN 0.921 nan 8.190 nan 0.000 0.425 520 D N 2.539 122.979 120.400 0.068 0.000 2.343 520 D HA 0.183 4.822 4.640 -0.001 0.000 0.255 520 D C -0.412 176.076 176.300 0.312 0.000 1.187 520 D CA 0.033 54.151 54.000 0.197 0.000 0.875 520 D CB 0.557 41.443 40.800 0.143 0.000 1.136 520 D HN 0.501 nan 8.370 nan 0.000 0.469 521 Y N 3.208 123.696 120.300 0.314 0.000 2.426 521 Y HA 0.187 4.737 4.550 -0.001 0.000 0.344 521 Y C 0.330 176.326 175.900 0.159 0.000 1.256 521 Y CA 0.622 58.876 58.100 0.256 0.000 1.451 521 Y CB 1.099 39.652 38.460 0.156 0.000 1.342 521 Y HN 0.503 nan 8.280 nan 0.000 0.600 522 D N 0.451 120.515 120.400 -0.561 0.000 2.119 522 D HA 0.128 4.768 4.640 -0.001 0.000 0.311 522 D C -1.041 175.008 176.300 -0.417 0.000 1.155 522 D CA 1.383 55.233 54.000 -0.250 0.000 1.036 522 D CB 0.353 41.095 40.800 -0.097 0.000 1.855 522 D HN 0.722 nan 8.370 nan 0.000 0.523 523 C N -1.671 117.173 119.300 -0.760 0.000 3.037 523 C HA 0.334 4.793 4.460 -0.001 0.000 0.335 523 C C 1.206 176.063 174.990 -0.222 0.000 1.333 523 C CA -1.209 57.589 59.018 -0.367 0.000 1.211 523 C CB -0.302 27.426 27.740 -0.020 0.000 1.377 523 C HN 0.227 nan 8.230 nan 0.000 0.451 524 I N 0.802 121.371 120.570 -0.002 0.000 4.392 524 I HA -0.213 3.956 4.170 -0.001 0.000 0.094 524 I C 1.794 177.880 176.117 -0.051 0.000 0.627 524 I CA 3.441 64.751 61.300 0.017 0.000 0.842 524 I CB -1.261 36.773 38.000 0.056 0.000 0.745 524 I HN 1.720 nan 8.210 nan 0.000 0.198 525 G N -2.856 105.875 108.800 -0.116 0.000 5.103 525 G HA2 0.287 4.246 3.960 -0.001 0.000 0.233 525 G HA3 0.287 4.246 3.960 -0.001 0.000 0.233 525 G C -0.021 174.697 174.900 -0.302 0.000 0.910 525 G CA -0.085 44.899 45.100 -0.194 0.000 0.763 525 G HN 0.524 nan 8.290 nan 0.000 0.290 526 H N 0.917 119.918 119.070 -0.116 0.000 2.488 526 H HA 0.246 4.802 4.556 -0.000 0.000 0.294 526 H C 0.434 175.703 175.328 -0.097 0.000 1.088 526 H CA -0.667 55.327 56.048 -0.090 0.000 1.086 526 H CB 0.268 29.981 29.762 -0.081 0.000 1.569 526 H HN 0.116 nan 8.280 nan 0.000 0.548 527 N N 2.643 121.323 118.700 -0.033 0.000 2.458 527 N HA -0.043 4.696 4.740 -0.001 0.000 0.258 527 N C 0.080 175.623 175.510 0.055 0.000 1.219 527 N CA 0.355 53.412 53.050 0.013 0.000 0.902 527 N CB 0.754 39.314 38.487 0.122 0.000 1.076 527 N HN 0.605 nan 8.380 nan 0.000 0.455 528 E N -0.101 120.136 120.200 0.061 0.000 2.171 528 E HA 0.380 4.730 4.350 -0.001 0.000 0.271 528 E C -0.676 175.944 176.600 0.034 0.000 0.916 528 E CA -0.971 55.456 56.400 0.046 0.000 0.774 528 E CB 1.255 30.980 29.700 0.043 0.000 1.128 528 E HN 0.057 nan 8.360 nan 0.000 0.403 529 V N 4.642 124.563 119.914 0.012 0.000 2.740 529 V HA -0.021 4.098 4.120 -0.001 0.000 0.303 529 V C 1.288 177.384 176.094 0.003 0.000 1.054 529 V CA 0.295 62.588 62.300 -0.013 0.000 1.106 529 V CB 0.537 32.348 31.823 -0.019 0.000 0.957 529 V HN 0.792 nan 8.190 nan 0.000 0.486 530 I N 2.294 122.863 120.570 -0.002 0.000 2.512 530 I HA 0.336 4.506 4.170 -0.001 0.000 0.247 530 I C 1.144 177.276 176.117 0.025 0.000 1.094 530 I CA 1.136 62.450 61.300 0.023 0.000 1.427 530 I CB 0.100 38.123 38.000 0.039 0.000 1.149 530 I HN 0.759 nan 8.210 nan 0.000 0.438 531 G N -0.214 108.596 108.800 0.017 0.000 2.623 531 G HA2 0.586 4.546 3.960 -0.001 0.000 0.290 531 G HA3 0.586 4.546 3.960 -0.001 0.000 0.290 531 G C -1.686 173.224 174.900 0.017 0.000 1.437 531 G CA -0.293 44.824 45.100 0.029 0.000 0.798 531 G HN -0.149 nan 8.290 nan 0.000 0.488 532 V N -1.199 118.731 119.914 0.026 0.000 3.160 532 V HA 0.813 4.933 4.120 -0.001 0.000 0.310 532 V C -0.150 175.967 176.094 0.038 0.000 1.181 532 V CA -0.602 61.705 62.300 0.011 0.000 1.047 532 V CB 1.654 33.471 31.823 -0.011 0.000 1.068 532 V HN 1.750 nan 8.190 nan 0.000 0.441 533 C N 1.182 120.492 119.300 0.018 0.000 3.090 533 C HA 0.875 5.334 4.460 -0.001 0.000 0.347 533 C C -0.866 174.096 174.990 -0.047 0.000 1.147 533 C CA -0.871 58.162 59.018 0.026 0.000 1.305 533 C CB 1.458 29.262 27.740 0.108 0.000 1.692 533 C HN 0.906 nan 8.230 nan 0.000 0.506 534 R N 0.791 121.255 120.500 -0.060 0.000 2.573 534 R HA 0.909 5.248 4.340 -0.001 0.000 0.272 534 R C -0.889 175.330 176.300 -0.135 0.000 1.009 534 R CA -0.612 55.423 56.100 -0.108 0.000 1.059 534 R CB 1.537 31.780 30.300 -0.095 0.000 1.112 534 R HN 0.958 nan 8.270 nan 0.000 0.517 535 V N 1.682 121.497 119.914 -0.166 0.000 2.789 535 V HA 0.759 4.879 4.120 -0.001 0.000 0.300 535 V C -0.799 175.083 176.094 -0.352 0.000 1.184 535 V CA 0.669 62.898 62.300 -0.119 0.000 0.930 535 V CB 1.563 33.410 31.823 0.040 0.000 1.041 535 V HN 0.921 nan 8.190 nan 0.000 0.430 536 G N 6.571 115.155 108.800 -0.359 0.000 2.353 536 G HA2 0.214 4.173 3.960 -0.001 0.000 0.424 536 G HA3 0.214 4.173 3.960 -0.001 0.000 0.424 536 G C -3.560 171.117 174.900 -0.370 0.000 1.320 536 G CA -0.308 44.303 45.100 -0.814 0.000 0.995 536 G HN 0.700 nan 8.290 nan 0.000 0.580 537 P HA 0.469 nan 4.420 nan 0.000 0.274 537 P C 0.273 177.453 177.300 -0.199 0.000 1.260 537 P CA 0.385 63.373 63.100 -0.187 0.000 0.793 537 P CB 0.435 32.039 31.700 -0.160 0.000 1.048 538 E N -2.624 117.500 120.200 -0.127 0.000 2.722 538 E HA -0.204 4.146 4.350 -0.001 0.000 0.265 538 E C -0.817 175.714 176.600 -0.115 0.000 1.081 538 E CA 0.809 57.140 56.400 -0.115 0.000 0.781 538 E CB -1.778 27.841 29.700 -0.136 0.000 1.372 538 E HN 0.526 nan 8.360 nan 0.000 0.423 539 A N -0.442 122.317 122.820 -0.101 0.000 2.304 539 A HA 0.812 5.132 4.320 -0.001 0.000 0.323 539 A C 1.415 178.978 177.584 -0.036 0.000 1.195 539 A CA 0.123 52.112 52.037 -0.080 0.000 0.826 539 A CB 1.154 20.102 19.000 -0.086 0.000 1.184 539 A HN 0.450 nan 8.150 nan 0.000 0.496 540 A N 1.862 124.667 122.820 -0.026 0.000 1.859 540 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 540 A C 1.108 178.702 177.584 0.017 0.000 1.209 540 A CA 1.912 53.946 52.037 -0.005 0.000 0.639 540 A CB -0.597 18.403 19.000 0.000 0.000 0.835 540 A HN 0.786 nan 8.150 nan 0.000 0.450 541 D N -0.684 119.739 120.400 0.039 0.000 2.348 541 D HA 0.257 4.897 4.640 -0.001 0.000 0.253 541 D C -1.643 174.708 176.300 0.084 0.000 1.161 541 D CA -2.029 52.016 54.000 0.075 0.000 0.876 541 D CB 1.138 42.012 40.800 0.123 0.000 1.160 541 D HN -0.045 nan 8.370 nan 0.000 0.459 542 P HA -0.207 nan 4.420 nan 0.000 0.216 542 P C 1.123 178.493 177.300 0.116 0.000 1.157 542 P CA 1.426 64.572 63.100 0.077 0.000 0.880 542 P CB 0.019 31.758 31.700 0.065 0.000 0.791 543 H N -0.494 118.602 119.070 0.043 0.000 2.426 543 H HA -0.095 4.461 4.556 -0.001 0.000 0.298 543 H C 1.992 177.414 175.328 0.156 0.000 1.107 543 H CA 2.070 58.142 56.048 0.040 0.000 1.298 543 H CB -0.920 28.854 29.762 0.019 0.000 1.377 543 H HN 0.046 nan 8.280 nan 0.000 0.519 544 G N 0.353 109.232 108.800 0.130 0.000 2.402 544 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 544 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 544 G C 1.661 176.612 174.900 0.086 0.000 1.162 544 G CA 0.777 45.933 45.100 0.093 0.000 0.777 544 G HN 0.592 nan 8.290 nan 0.000 0.539 545 R N 0.877 121.416 120.500 0.065 0.000 2.246 545 R HA 0.182 4.521 4.340 -0.001 0.000 0.199 545 R C 2.112 178.482 176.300 0.117 0.000 0.984 545 R CA 1.136 57.285 56.100 0.080 0.000 1.015 545 R CB -0.385 29.932 30.300 0.029 0.000 0.930 545 R HN 0.575 nan 8.270 nan 0.000 0.475 546 E N 1.285 121.534 120.200 0.081 0.000 2.204 546 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 546 E C 1.750 178.413 176.600 0.105 0.000 0.989 546 E CA 1.070 57.511 56.400 0.069 0.000 0.824 546 E CB -0.432 29.289 29.700 0.035 0.000 0.756 546 E HN 0.645 nan 8.360 nan 0.000 0.477 547 H N -1.355 117.690 119.070 -0.042 0.000 2.363 547 H HA -0.107 4.449 4.556 -0.001 0.000 0.301 547 H C 1.313 176.731 175.328 0.150 0.000 1.074 547 H CA 1.045 57.100 56.048 0.012 0.000 1.354 547 H CB -0.057 29.714 29.762 0.014 0.000 1.397 547 H HN 0.307 nan 8.280 nan 0.000 0.516 548 W N 1.030 122.308 121.300 -0.036 0.000 2.518 548 W HA 0.048 4.708 4.660 -0.001 0.000 0.273 548 W C 2.626 179.117 176.519 -0.046 0.000 1.247 548 W CA 1.572 58.854 57.345 -0.106 0.000 1.288 548 W CB -0.144 29.247 29.460 -0.115 0.000 1.107 548 W HN 0.279 nan 8.180 nan 0.000 0.586 549 A N 0.560 123.497 122.820 0.194 0.000 1.898 549 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 549 A C 1.797 179.411 177.584 0.050 0.000 1.181 549 A CA 1.905 54.011 52.037 0.116 0.000 0.620 549 A CB -0.880 18.183 19.000 0.104 0.000 0.819 549 A HN 0.531 nan 8.150 nan 0.000 0.442 550 E N -0.868 119.374 120.200 0.071 0.000 2.489 550 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 550 E C 1.748 178.363 176.600 0.024 0.000 1.057 550 E CA 0.403 56.842 56.400 0.066 0.000 0.866 550 E CB -0.242 29.534 29.700 0.127 0.000 0.916 550 E HN 0.652 nan 8.360 nan 0.000 0.500 551 M N 0.875 120.434 119.600 -0.067 0.000 2.098 551 M HA -0.013 4.466 4.480 -0.001 0.000 0.262 551 M C 0.221 176.423 176.300 -0.163 0.000 1.072 551 M CA 0.849 56.045 55.300 -0.173 0.000 1.133 551 M CB 0.197 32.526 32.600 -0.452 0.000 1.344 551 M HN 0.085 nan 8.290 nan 0.000 0.414 552 L N 0.718 121.809 121.223 -0.219 0.000 2.476 552 L HA 0.184 4.523 4.340 -0.001 0.000 0.264 552 L C 1.481 178.329 176.870 -0.036 0.000 1.224 552 L CA 1.034 55.809 54.840 -0.108 0.000 0.821 552 L CB -0.527 41.460 42.059 -0.119 0.000 1.101 552 L HN 0.610 nan 8.230 nan 0.000 0.488 553 A N 1.386 124.203 122.820 -0.005 0.000 3.829 553 A HA -0.263 4.056 4.320 -0.001 0.000 0.264 553 A C 0.610 178.199 177.584 0.008 0.000 0.998 553 A CA 1.435 53.476 52.037 0.007 0.000 1.270 553 A CB -2.060 16.947 19.000 0.012 0.000 1.063 553 A HN 0.783 nan 8.150 nan 0.000 0.879 554 N N -0.942 117.759 118.700 0.003 0.000 2.703 554 N HA 0.427 5.167 4.740 -0.001 0.000 0.283 554 N C -2.253 173.257 175.510 -0.001 0.000 1.851 554 N CA -0.800 52.252 53.050 0.004 0.000 0.826 554 N CB 1.159 39.652 38.487 0.011 0.000 1.239 554 N HN 0.178 nan 8.380 nan 0.000 0.495 555 P HA -0.250 nan 4.420 nan 0.000 0.208 555 P C 0.244 177.529 177.300 -0.025 0.000 0.999 555 P CA 1.652 64.749 63.100 -0.006 0.000 0.988 555 P CB 0.231 31.919 31.700 -0.021 0.000 0.745 556 R N -0.504 119.976 120.500 -0.034 0.000 2.547 556 R HA 0.151 4.491 4.340 -0.001 0.000 0.258 556 R C 0.760 177.048 176.300 -0.020 0.000 1.115 556 R CA -0.008 56.069 56.100 -0.039 0.000 1.152 556 R CB -0.354 29.919 30.300 -0.045 0.000 1.221 556 R HN 0.264 nan 8.270 nan 0.000 0.539 557 K N 2.338 122.732 120.400 -0.010 0.000 2.307 557 K HA 0.294 4.613 4.320 -0.001 0.000 0.263 557 K C -2.509 174.096 176.600 0.008 0.000 0.973 557 K CA -2.229 54.057 56.287 -0.001 0.000 0.846 557 K CB 1.572 34.073 32.500 0.001 0.000 1.100 557 K HN -0.161 nan 8.250 nan 0.000 0.438 558 P HA -0.003 nan 4.420 nan 0.000 0.276 558 P C -0.450 176.870 177.300 0.034 0.000 1.235 558 P CA -0.411 62.708 63.100 0.031 0.000 0.772 558 P CB 1.020 32.737 31.700 0.029 0.000 0.871 559 V N 0.840 120.801 119.914 0.079 0.000 2.347 559 V HA 0.451 4.570 4.120 -0.001 0.000 0.280 559 V C 0.042 176.185 176.094 0.080 0.000 1.021 559 V CA -0.899 61.448 62.300 0.079 0.000 0.847 559 V CB 1.250 33.179 31.823 0.177 0.000 0.990 559 V HN 0.490 nan 8.190 nan 0.000 0.444 560 E N 4.059 124.173 120.200 -0.144 0.000 2.301 560 E HA 0.468 4.818 4.350 -0.001 0.000 0.275 560 E C -1.076 175.172 176.600 -0.587 0.000 1.030 560 E CA -0.520 55.727 56.400 -0.254 0.000 0.852 560 E CB 0.688 30.257 29.700 -0.219 0.000 1.060 560 E HN 0.924 nan 8.360 nan 0.000 0.401 561 H N 2.300 121.048 119.070 -0.536 0.000 3.112 561 H HA 0.113 4.668 4.556 -0.001 0.000 0.347 561 H C -1.474 173.424 175.328 -0.716 0.000 1.188 561 H CA -0.707 54.948 56.048 -0.654 0.000 1.240 561 H CB 0.419 29.493 29.762 -1.147 0.000 1.920 561 H HN 0.588 nan 8.280 nan 0.000 0.535 562 W N 2.382 123.527 121.300 -0.258 0.000 2.313 562 W HA 0.388 5.047 4.660 -0.001 0.000 0.328 562 W C 0.431 176.748 176.519 -0.337 0.000 1.197 562 W CA 0.111 57.321 57.345 -0.225 0.000 1.235 562 W CB 0.768 30.165 29.460 -0.105 0.000 1.158 562 W HN 0.377 nan 8.180 nan 0.000 0.578 563 H N 1.272 120.527 119.070 0.308 0.000 2.851 563 H HA 0.152 4.707 4.556 -0.001 0.000 0.372 563 H C -1.028 174.463 175.328 0.272 0.000 1.158 563 H CA -1.051 55.167 56.048 0.284 0.000 1.159 563 H CB 2.137 32.043 29.762 0.239 0.000 1.757 563 H HN 0.233 nan 8.280 nan 0.000 0.546 564 Q N 2.294 122.292 119.800 0.331 0.000 2.288 564 Q HA 0.262 4.601 4.340 -0.001 0.000 0.258 564 Q C -0.868 175.256 176.000 0.207 0.000 0.957 564 Q CA -0.391 55.544 55.803 0.220 0.000 0.919 564 Q CB 0.328 29.149 28.738 0.139 0.000 1.185 564 Q HN 0.469 nan 8.270 nan 0.000 0.408 565 L N 4.512 125.845 121.223 0.184 0.000 2.410 565 L HA 0.338 4.677 4.340 -0.001 0.000 0.273 565 L C -0.509 176.421 176.870 0.099 0.000 1.152 565 L CA -0.494 54.430 54.840 0.140 0.000 0.855 565 L CB 0.538 42.675 42.059 0.130 0.000 1.129 565 L HN 0.481 nan 8.230 nan 0.000 0.463 566 V N 1.706 121.666 119.914 0.076 0.000 3.001 566 V HA 0.306 4.426 4.120 -0.001 0.000 0.314 566 V C -0.053 176.064 176.094 0.039 0.000 1.099 566 V CA -1.165 61.169 62.300 0.057 0.000 0.989 566 V CB 2.081 33.936 31.823 0.054 0.000 1.040 566 V HN 0.568 nan 8.190 nan 0.000 0.434 567 E N 1.389 121.608 120.200 0.033 0.000 2.502 567 E HA -0.067 4.283 4.350 -0.001 0.000 0.261 567 E C 0.937 177.545 176.600 0.015 0.000 0.974 567 E CA 0.315 56.729 56.400 0.023 0.000 0.936 567 E CB 0.972 30.685 29.700 0.022 0.000 0.926 567 E HN 0.827 nan 8.360 nan 0.000 0.459 568 E N 3.203 123.408 120.200 0.009 0.000 2.171 568 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 568 E C 0.436 177.034 176.600 -0.002 0.000 0.997 568 E CA 1.435 57.835 56.400 -0.001 0.000 0.810 568 E CB 0.205 29.903 29.700 -0.004 0.000 0.738 568 E HN 0.054 nan 8.360 nan 0.000 0.467 569 K N 0.496 120.897 120.400 0.002 0.000 3.226 569 K HA 0.090 4.409 4.320 -0.001 0.000 0.268 569 K C 0.158 176.760 176.600 0.003 0.000 1.217 569 K CA 0.704 56.991 56.287 0.001 0.000 1.242 569 K CB -0.233 32.269 32.500 0.003 0.000 1.389 569 K HN 0.336 nan 8.250 nan 0.000 0.406 570 T N -3.200 111.354 114.554 0.001 0.000 3.192 570 T HA 0.256 4.606 4.350 -0.001 0.000 0.295 570 T C 0.326 175.023 174.700 -0.004 0.000 0.947 570 T CA -0.447 61.654 62.100 0.002 0.000 0.916 570 T CB 0.297 69.171 68.868 0.010 0.000 1.169 570 T HN -0.102 nan 8.240 nan 0.000 0.540 571 L N 1.168 122.384 121.223 -0.011 0.000 2.301 571 L HA 0.908 5.248 4.340 -0.001 0.000 0.249 571 L C -0.637 176.218 176.870 -0.025 0.000 1.069 571 L CA -0.914 53.913 54.840 -0.022 0.000 0.865 571 L CB 0.868 42.910 42.059 -0.030 0.000 1.467 571 L HN 0.408 nan 8.230 nan 0.000 0.419 572 S N -1.193 114.487 115.700 -0.033 0.000 2.481 572 S HA 0.479 4.948 4.470 -0.001 0.000 0.262 572 S C -0.765 173.811 174.600 -0.041 0.000 1.061 572 S CA -0.586 57.595 58.200 -0.033 0.000 1.039 572 S CB 0.908 64.093 63.200 -0.025 0.000 1.170 572 S HN 0.445 nan 8.310 nan 0.000 0.437 573 S N 0.000 115.673 115.700 -0.045 0.000 2.498 573 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 573 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 573 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 573 S HN 0.000 nan 8.310 nan 0.000 0.517