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_B 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 3.960 3.960 -0.000 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 2.868 125.691 122.820 0.005 0.000 1.841 296 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 296 A C 0.194 177.775 177.584 -0.006 0.000 1.195 296 A CA 1.747 53.780 52.037 -0.007 0.000 0.611 296 A CB -1.048 17.947 19.000 -0.009 0.000 0.835 296 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 -0.306 176.998 177.300 0.006 0.000 1.251 297 P CA 0.072 63.172 63.100 0.001 0.000 0.763 297 P CB -0.502 31.201 31.700 0.006 0.000 1.067 298 C N 1.228 120.534 119.300 0.009 0.000 2.200 298 C HA 0.595 5.055 4.460 -0.000 0.000 0.328 298 C C 1.320 176.307 174.990 -0.004 0.000 1.148 298 C CA -0.581 58.442 59.018 0.009 0.000 1.624 298 C CB -1.507 26.252 27.740 0.030 0.000 2.167 298 C HN 0.294 nan 8.230 nan 0.000 0.484 299 G N 5.441 114.239 108.800 -0.004 0.000 2.544 299 G HA2 0.516 4.476 3.960 -0.000 0.000 0.242 299 G HA3 0.516 4.476 3.960 -0.000 0.000 0.242 299 G C -0.358 174.555 174.900 0.022 0.000 1.247 299 G CA -0.266 44.841 45.100 0.012 0.000 0.840 299 G HN 0.972 nan 8.290 nan 0.000 0.578 300 R N 0.428 120.974 120.500 0.076 0.000 2.764 300 R HA 0.739 5.079 4.340 -0.000 0.000 0.270 300 R C -1.687 174.750 176.300 0.228 0.000 1.014 300 R CA -1.036 55.144 56.100 0.134 0.000 0.904 300 R CB 1.722 32.116 30.300 0.156 0.000 1.236 300 R HN 0.498 nan 8.270 nan 0.000 0.466 301 I N 1.191 121.866 120.570 0.175 0.000 2.769 301 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 301 I C -1.059 174.810 176.117 -0.412 0.000 1.128 301 I CA -0.592 60.718 61.300 0.018 0.000 1.031 301 I CB 2.595 40.626 38.000 0.052 0.000 1.235 301 I HN 1.006 nan 8.210 nan 0.000 0.423 302 S N 5.605 120.805 115.700 -0.833 0.000 2.566 302 S HA 0.900 5.370 4.470 -0.000 0.000 0.298 302 S C -0.861 173.227 174.600 -0.853 0.000 1.083 302 S CA -0.404 56.906 58.200 -1.484 0.000 0.978 302 S CB 2.147 63.737 63.200 -2.683 0.000 1.073 302 S HN 0.631 nan 8.310 nan 0.000 0.491 303 F N -1.899 117.818 119.950 -0.389 0.000 3.122 303 F HA 0.934 5.461 4.527 -0.000 0.000 0.325 303 F C -0.991 174.736 175.800 -0.122 0.000 1.162 303 F CA -1.177 56.710 58.000 -0.187 0.000 0.876 303 F CB 0.790 39.741 39.000 -0.082 0.000 1.429 303 F HN 0.993 nan 8.300 nan 0.000 0.484 304 A N 0.905 123.913 122.820 0.313 0.000 2.572 304 A HA 0.917 5.237 4.320 -0.000 0.000 0.295 304 A C -1.798 175.862 177.584 0.127 0.000 1.072 304 A CA -0.553 51.600 52.037 0.193 0.000 0.691 304 A CB 2.003 21.058 19.000 0.093 0.000 1.291 304 A HN 1.721 nan 8.150 nan 0.000 0.404 305 L N -0.193 121.087 121.223 0.096 0.000 2.505 305 L HA 0.947 5.287 4.340 -0.000 0.000 0.259 305 L C -0.826 176.080 176.870 0.060 0.000 0.952 305 L CA -1.040 53.836 54.840 0.060 0.000 0.840 305 L CB 2.113 44.184 42.059 0.021 0.000 1.358 305 L HN 0.908 nan 8.230 nan 0.000 0.409 306 R N 2.033 122.567 120.500 0.057 0.000 2.837 306 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 306 R C -2.110 174.229 176.300 0.066 0.000 0.993 306 R CA -0.817 55.315 56.100 0.053 0.000 0.931 306 R CB 2.040 32.359 30.300 0.032 0.000 1.206 306 R HN 0.887 nan 8.270 nan 0.000 0.474 307 Y N 2.280 122.491 120.300 -0.149 0.000 2.447 307 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 307 Y C -0.751 174.905 175.900 -0.406 0.000 0.976 307 Y CA -1.002 56.941 58.100 -0.261 0.000 1.280 307 Y CB 0.944 39.201 38.460 -0.338 0.000 1.104 307 Y HN 0.540 nan 8.280 nan 0.000 0.486 308 L N 7.355 128.216 121.223 -0.603 0.000 2.485 308 L HA 0.128 4.468 4.340 -0.000 0.000 0.279 308 L C -0.382 176.010 176.870 -0.796 0.000 1.124 308 L CA -0.076 54.463 54.840 -0.503 0.000 0.888 308 L CB -0.829 41.075 42.059 -0.258 0.000 1.217 308 L HN 0.590 nan 8.230 nan 0.000 0.464 309 Y N 1.538 121.562 120.300 -0.461 0.000 2.223 309 Y HA 0.312 4.862 4.550 -0.000 0.000 0.352 309 Y C 1.747 177.536 175.900 -0.185 0.000 1.293 309 Y CA 0.377 58.285 58.100 -0.319 0.000 1.601 309 Y CB 0.039 38.452 38.460 -0.079 0.000 1.407 309 Y HN 0.717 nan 8.280 nan 0.000 0.639 310 G N -0.746 108.106 108.800 0.087 0.000 2.205 310 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 310 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 310 G C 0.671 175.570 174.900 -0.002 0.000 0.977 310 G CA 1.129 46.253 45.100 0.040 0.000 0.652 310 G HN 1.271 nan 8.290 nan 0.000 0.539 311 S N -0.996 114.675 115.700 -0.049 0.000 2.904 311 S HA 0.343 4.813 4.470 -0.000 0.000 0.260 311 S C 0.029 174.593 174.600 -0.061 0.000 1.000 311 S CA 0.940 59.111 58.200 -0.049 0.000 1.274 311 S CB 0.494 63.657 63.200 -0.062 0.000 1.196 311 S HN 0.469 nan 8.310 nan 0.000 0.678 312 D N 2.149 122.495 120.400 -0.089 0.000 3.060 312 D HA -0.139 4.501 4.640 -0.000 0.000 0.209 312 D C -0.498 175.808 176.300 0.010 0.000 1.232 312 D CA 1.340 55.328 54.000 -0.020 0.000 0.841 312 D CB -0.855 40.017 40.800 0.120 0.000 0.863 312 D HN 0.626 nan 8.370 nan 0.000 0.389 313 Q N 0.482 120.172 119.800 -0.184 0.000 2.309 313 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 313 Q C -0.608 175.454 176.000 0.104 0.000 0.938 313 Q CA -0.615 55.193 55.803 0.008 0.000 0.789 313 Q CB 2.138 30.847 28.738 -0.047 0.000 1.313 313 Q HN 0.352 nan 8.270 nan 0.000 0.438 314 L N 3.952 125.403 121.223 0.380 0.000 2.315 314 L HA 0.388 4.728 4.340 -0.000 0.000 0.283 314 L C -0.757 176.287 176.870 0.289 0.000 1.089 314 L CA -0.342 54.728 54.840 0.384 0.000 0.833 314 L CB 0.765 42.983 42.059 0.265 0.000 1.170 314 L HN 0.342 nan 8.230 nan 0.000 0.442 315 V N 5.708 125.728 119.914 0.176 0.000 2.532 315 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 315 V C -0.181 175.991 176.094 0.130 0.000 1.041 315 V CA -0.525 61.849 62.300 0.123 0.000 0.926 315 V CB 2.075 33.918 31.823 0.032 0.000 0.992 315 V HN 0.476 nan 8.190 nan 0.000 0.457 316 V N 5.355 125.358 119.914 0.147 0.000 2.524 316 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 316 V C -0.192 175.973 176.094 0.118 0.000 1.035 316 V CA -0.743 61.639 62.300 0.136 0.000 0.867 316 V CB 1.846 33.796 31.823 0.213 0.000 1.004 316 V HN 0.782 nan 8.190 nan 0.000 0.426 317 R N 4.506 125.047 120.500 0.069 0.000 2.229 317 R HA 0.575 4.915 4.340 -0.000 0.000 0.332 317 R C -0.665 175.691 176.300 0.094 0.000 0.989 317 R CA -0.491 55.641 56.100 0.053 0.000 0.842 317 R CB 1.308 31.624 30.300 0.025 0.000 1.119 317 R HN 0.621 nan 8.270 nan 0.000 0.456 318 I N 5.928 126.547 120.570 0.082 0.000 2.379 318 I HA -0.020 4.150 4.170 -0.000 0.000 0.290 318 I C 1.294 177.476 176.117 0.107 0.000 1.063 318 I CA 0.009 61.342 61.300 0.055 0.000 1.351 318 I CB 0.836 38.753 38.000 -0.138 0.000 1.410 318 I HN 0.575 nan 8.210 nan 0.000 0.505 319 L N 5.772 127.039 121.223 0.073 0.000 2.129 319 L HA 0.101 4.441 4.340 -0.000 0.000 0.200 319 L C 0.498 177.404 176.870 0.060 0.000 1.159 319 L CA 0.542 55.393 54.840 0.020 0.000 0.795 319 L CB -0.220 41.775 42.059 -0.107 0.000 0.951 319 L HN 0.652 nan 8.230 nan 0.000 0.463 320 Q N -0.868 118.915 119.800 -0.029 0.000 2.472 320 Q HA 0.718 5.058 4.340 -0.000 0.000 0.281 320 Q C -1.510 174.507 176.000 0.030 0.000 0.997 320 Q CA -0.857 54.952 55.803 0.010 0.000 0.828 320 Q CB 2.294 31.023 28.738 -0.015 0.000 1.443 320 Q HN 0.155 nan 8.270 nan 0.000 0.390 321 A N 1.896 124.777 122.820 0.100 0.000 2.299 321 A HA 0.924 5.244 4.320 -0.000 0.000 0.332 321 A C -1.034 176.649 177.584 0.165 0.000 1.131 321 A CA -0.832 51.304 52.037 0.166 0.000 0.844 321 A CB 1.077 20.195 19.000 0.196 0.000 1.251 321 A HN 0.639 nan 8.150 nan 0.000 0.486 322 L N -0.049 121.287 121.223 0.187 0.000 2.409 322 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 322 L C -0.821 176.087 176.870 0.063 0.000 0.992 322 L CA -0.809 54.102 54.840 0.118 0.000 0.817 322 L CB 2.014 44.142 42.059 0.114 0.000 1.350 322 L HN 0.788 nan 8.230 nan 0.000 0.411 323 D N 1.314 121.729 120.400 0.026 0.000 2.751 323 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 323 D C -0.079 176.225 176.300 0.008 0.000 1.149 323 D CA 0.879 54.880 54.000 0.002 0.000 0.682 323 D CB -0.858 39.936 40.800 -0.009 0.000 1.068 323 D HN 0.305 nan 8.370 nan 0.000 0.429 324 L N -0.111 121.125 121.223 0.022 0.000 2.483 324 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 324 L C -1.511 175.363 176.870 0.006 0.000 1.220 324 L CA -1.030 53.826 54.840 0.027 0.000 0.833 324 L CB 0.017 42.108 42.059 0.053 0.000 1.102 324 L HN -0.200 nan 8.230 nan 0.000 0.490 325 P HA 0.133 nan 4.420 nan 0.000 0.276 325 P C -0.893 176.415 177.300 0.013 0.000 1.230 325 P CA -0.341 62.761 63.100 0.002 0.000 0.776 325 P CB 0.888 32.592 31.700 0.007 0.000 0.888 326 A N 3.475 126.293 122.820 -0.004 0.000 2.371 326 A HA 0.295 4.615 4.320 -0.000 0.000 0.257 326 A C 0.905 178.516 177.584 0.045 0.000 1.089 326 A CA 0.244 52.292 52.037 0.018 0.000 0.794 326 A CB 0.199 19.186 19.000 -0.022 0.000 1.029 326 A HN 0.421 nan 8.150 nan 0.000 0.488 327 K N 0.405 120.852 120.400 0.078 0.000 2.538 327 K HA 0.139 4.459 4.320 -0.000 0.000 0.215 327 K C -0.777 175.875 176.600 0.086 0.000 1.345 327 K CA 0.123 56.457 56.287 0.078 0.000 0.985 327 K CB 0.375 32.929 32.500 0.090 0.000 1.116 327 K HN 0.736 nan 8.250 nan 0.000 0.582 328 D N 0.519 120.986 120.400 0.111 0.000 2.253 328 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 328 D C 0.762 177.123 176.300 0.101 0.000 1.049 328 D CA -0.123 53.945 54.000 0.114 0.000 0.929 328 D CB 1.521 42.412 40.800 0.152 0.000 1.176 328 D HN -0.267 nan 8.370 nan 0.000 0.437 329 S N 0.677 116.424 115.700 0.079 0.000 2.500 329 S HA -0.156 4.313 4.470 -0.000 0.000 0.239 329 S C 1.373 176.026 174.600 0.089 0.000 0.989 329 S CA 0.526 58.765 58.200 0.065 0.000 0.951 329 S CB -0.290 62.934 63.200 0.041 0.000 0.759 329 S HN 0.520 nan 8.310 nan 0.000 0.523 330 N N 0.991 119.771 118.700 0.132 0.000 2.461 330 N HA 0.121 4.861 4.740 -0.000 0.000 0.188 330 N C 0.969 176.674 175.510 0.325 0.000 1.134 330 N CA 0.828 53.992 53.050 0.190 0.000 0.878 330 N CB -0.510 38.073 38.487 0.161 0.000 0.972 330 N HN 0.317 nan 8.380 nan 0.000 0.456 331 G N -1.499 107.427 108.800 0.211 0.000 2.141 331 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 331 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 331 G C -0.283 174.547 174.900 -0.118 0.000 0.982 331 G CA 0.386 45.520 45.100 0.057 0.000 0.662 331 G HN 0.380 nan 8.290 nan 0.000 0.527 332 F N -0.383 119.592 119.950 0.042 0.000 2.953 332 F HA 0.830 5.357 4.527 -0.000 0.000 0.360 332 F C 0.632 176.471 175.800 0.064 0.000 1.249 332 F CA -0.529 57.501 58.000 0.050 0.000 1.063 332 F CB 1.593 40.624 39.000 0.052 0.000 1.500 332 F HN 0.077 nan 8.300 nan 0.000 0.517 333 S N -0.717 115.179 115.700 0.326 0.000 2.547 333 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 333 S C -2.148 172.600 174.600 0.247 0.000 1.150 333 S CA -0.867 57.472 58.200 0.232 0.000 0.850 333 S CB 1.923 65.227 63.200 0.173 0.000 1.118 333 S HN 0.365 nan 8.310 nan 0.000 0.461 334 D N 3.144 123.701 120.400 0.262 0.000 2.622 334 D HA 0.293 4.933 4.640 -0.000 0.000 0.262 334 D C -2.415 174.119 176.300 0.390 0.000 1.189 334 D CA -1.415 52.767 54.000 0.303 0.000 0.985 334 D CB 0.537 41.543 40.800 0.343 0.000 0.994 334 D HN 0.174 nan 8.370 nan 0.000 0.513 335 P HA 0.143 nan 4.420 nan 0.000 0.275 335 P C -0.781 176.851 177.300 0.553 0.000 1.227 335 P CA -0.296 63.017 63.100 0.355 0.000 0.781 335 P CB 0.562 32.429 31.700 0.278 0.000 0.906 336 Y N 0.123 120.672 120.300 0.415 0.000 2.609 336 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 336 Y C -1.785 174.224 175.900 0.181 0.000 1.129 336 Y CA -1.594 56.728 58.100 0.370 0.000 1.040 336 Y CB 1.119 39.769 38.460 0.317 0.000 1.310 336 Y HN 0.273 nan 8.280 nan 0.000 0.460 337 V N 2.845 122.767 119.914 0.014 0.000 2.483 337 V HA 0.531 4.651 4.120 -0.000 0.000 0.297 337 V C -1.044 175.020 176.094 -0.050 0.000 1.027 337 V CA -0.910 61.294 62.300 -0.160 0.000 0.855 337 V CB 1.374 32.930 31.823 -0.445 0.000 0.995 337 V HN 0.871 nan 8.190 nan 0.000 0.424 338 K N 6.289 126.727 120.400 0.063 0.000 2.237 338 K HA 0.590 4.910 4.320 -0.000 0.000 0.270 338 K C -0.760 175.756 176.600 -0.140 0.000 1.015 338 K CA -0.100 56.175 56.287 -0.021 0.000 0.949 338 K CB 1.268 33.824 32.500 0.094 0.000 0.976 338 K HN 0.689 nan 8.250 nan 0.000 0.472 339 I N 3.136 123.509 120.570 -0.328 0.000 2.499 339 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 339 I C -1.080 174.875 176.117 -0.270 0.000 1.048 339 I CA -0.895 60.341 61.300 -0.107 0.000 1.062 339 I CB 1.105 39.066 38.000 -0.066 0.000 1.238 339 I HN 0.499 nan 8.210 nan 0.000 0.426 340 Y N 5.383 125.795 120.300 0.186 0.000 2.598 340 Y HA 0.637 5.186 4.550 -0.000 0.000 0.340 340 Y C -0.472 175.409 175.900 -0.032 0.000 1.038 340 Y CA -0.991 57.156 58.100 0.079 0.000 1.100 340 Y CB 2.097 40.555 38.460 -0.004 0.000 1.281 340 Y HN 0.370 nan 8.280 nan 0.000 0.488 341 L N 3.278 124.551 121.223 0.083 0.000 2.462 341 L HA 0.471 4.811 4.340 -0.000 0.000 0.255 341 L C -1.319 175.514 176.870 -0.060 0.000 1.076 341 L CA -0.202 54.559 54.840 -0.133 0.000 0.920 341 L CB 0.148 41.987 42.059 -0.367 0.000 1.214 341 L HN 0.549 nan 8.230 nan 0.000 0.472 342 L N 4.448 125.631 121.223 -0.066 0.000 2.492 342 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 342 L C -1.327 175.508 176.870 -0.057 0.000 1.240 342 L CA -1.144 53.657 54.840 -0.065 0.000 0.831 342 L CB 0.027 42.034 42.059 -0.086 0.000 1.100 342 L HN 0.426 nan 8.230 nan 0.000 0.505 343 P HA -0.011 nan 4.420 nan 0.000 0.245 343 P C -0.224 177.060 177.300 -0.027 0.000 1.212 343 P CA 0.175 63.251 63.100 -0.039 0.000 0.774 343 P CB -0.006 31.680 31.700 -0.024 0.000 0.999 344 D N 0.472 120.869 120.400 -0.006 0.000 2.402 344 D HA -0.020 4.620 4.640 -0.000 0.000 0.268 344 D C 1.201 177.518 176.300 0.028 0.000 1.294 344 D CA 0.383 54.396 54.000 0.021 0.000 0.945 344 D CB 0.422 41.252 40.800 0.049 0.000 1.112 344 D HN 0.019 nan 8.370 nan 0.000 0.517 345 R N 2.801 123.301 120.500 -0.000 0.000 2.127 345 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 345 R C 1.774 178.111 176.300 0.063 0.000 1.074 345 R CA 0.706 56.777 56.100 -0.049 0.000 0.991 345 R CB 0.385 30.635 30.300 -0.083 0.000 0.895 345 R HN 0.362 nan 8.270 nan 0.000 0.450 346 K N 0.981 121.431 120.400 0.083 0.000 1.995 346 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 346 K C 0.799 177.481 176.600 0.136 0.000 1.041 346 K CA 0.451 56.802 56.287 0.107 0.000 0.942 346 K CB -0.101 32.423 32.500 0.040 0.000 0.731 346 K HN -0.127 nan 8.250 nan 0.000 0.439 347 K N 3.150 123.598 120.400 0.079 0.000 1.875 347 K HA -0.170 4.150 4.320 -0.000 0.000 0.226 347 K C -1.046 175.539 176.600 -0.024 0.000 1.248 347 K CA 0.649 56.947 56.287 0.019 0.000 1.460 347 K CB -0.668 31.886 32.500 0.090 0.000 0.820 347 K HN 0.134 nan 8.250 nan 0.000 0.393 348 K N 1.934 122.223 120.400 -0.187 0.000 2.259 348 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 348 K C -0.945 175.389 176.600 -0.443 0.000 0.936 348 K CA -0.902 55.187 56.287 -0.331 0.000 0.810 348 K CB 1.089 33.319 32.500 -0.450 0.000 1.143 348 K HN -0.088 nan 8.250 nan 0.000 0.427 349 F N 0.795 120.610 119.950 -0.225 0.000 2.483 349 F HA 0.392 4.919 4.527 -0.000 0.000 0.329 349 F C 0.288 175.935 175.800 -0.254 0.000 1.064 349 F CA -0.520 57.339 58.000 -0.234 0.000 0.986 349 F CB 2.144 40.869 39.000 -0.458 0.000 1.218 349 F HN 0.433 nan 8.300 nan 0.000 0.484 350 Q N 0.425 120.298 119.800 0.123 0.000 2.372 350 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 350 Q C -0.683 175.446 176.000 0.215 0.000 1.078 350 Q CA -0.928 54.937 55.803 0.104 0.000 0.806 350 Q CB 2.648 31.445 28.738 0.098 0.000 1.332 350 Q HN 0.812 nan 8.270 nan 0.000 0.435 351 T N -0.939 113.734 114.554 0.198 0.000 2.828 351 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 351 T C 0.300 175.180 174.700 0.299 0.000 1.019 351 T CA -0.742 61.533 62.100 0.293 0.000 1.031 351 T CB 0.874 69.830 68.868 0.147 0.000 1.001 351 T HN 0.345 nan 8.240 nan 0.000 0.531 352 K N 0.175 120.768 120.400 0.321 0.000 2.344 352 K HA 0.276 4.596 4.320 -0.000 0.000 0.260 352 K C -0.437 176.372 176.600 0.349 0.000 0.988 352 K CA -0.427 55.995 56.287 0.224 0.000 0.909 352 K CB 0.272 32.852 32.500 0.132 0.000 0.968 352 K HN 0.406 nan 8.250 nan 0.000 0.505 353 V N 3.235 123.237 119.914 0.145 0.000 2.247 353 V HA 0.059 4.178 4.120 -0.000 0.000 0.262 353 V C -0.681 175.512 176.094 0.165 0.000 1.096 353 V CA -0.688 61.728 62.300 0.192 0.000 0.895 353 V CB -0.534 31.207 31.823 -0.135 0.000 1.141 353 V HN 0.584 nan 8.190 nan 0.000 0.478 354 H N 4.979 124.127 119.070 0.131 0.000 3.091 354 H HA 0.237 4.793 4.556 -0.000 0.000 0.289 354 H C 0.862 176.229 175.328 0.066 0.000 0.995 354 H CA 0.152 56.222 56.048 0.037 0.000 1.461 354 H CB 0.255 29.976 29.762 -0.069 0.000 1.510 354 H HN 0.568 nan 8.280 nan 0.000 0.546 355 R N 2.829 123.388 120.500 0.097 0.000 2.500 355 R HA 0.296 4.636 4.340 -0.000 0.000 0.277 355 R C -0.199 176.141 176.300 0.067 0.000 1.026 355 R CA -0.985 55.170 56.100 0.092 0.000 1.058 355 R CB 0.669 30.993 30.300 0.041 0.000 1.078 355 R HN 0.571 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 -0.214 4.106 4.320 -0.000 0.000 0.295 356 K C -0.843 175.817 176.600 0.101 0.000 0.828 356 K CA 1.444 57.719 56.287 -0.019 0.000 0.895 356 K CB -0.846 31.478 32.500 -0.293 0.000 1.810 356 K HN 0.910 nan 8.250 nan 0.000 0.418 357 T N 0.754 115.494 114.554 0.309 0.000 3.128 357 T HA 0.354 4.704 4.350 -0.000 0.000 0.363 357 T C 0.204 175.047 174.700 0.239 0.000 1.610 357 T CA -0.802 61.495 62.100 0.328 0.000 1.126 357 T CB 0.909 69.871 68.868 0.157 0.000 1.416 357 T HN 0.251 nan 8.240 nan 0.000 0.480 358 L N 3.291 124.609 121.223 0.159 0.000 2.640 358 L HA 0.441 4.781 4.340 -0.000 0.000 0.230 358 L C 0.711 177.605 176.870 0.041 0.000 1.123 358 L CA 0.009 54.885 54.840 0.060 0.000 0.900 358 L CB 0.029 42.069 42.059 -0.032 0.000 1.146 358 L HN 0.580 nan 8.230 nan 0.000 0.484 359 N N 0.938 119.660 118.700 0.036 0.000 2.664 359 N HA 0.210 4.950 4.740 -0.000 0.000 0.287 359 N C -2.656 172.812 175.510 -0.071 0.000 1.869 359 N CA -0.799 52.256 53.050 0.008 0.000 0.832 359 N CB 1.176 39.681 38.487 0.030 0.000 1.293 359 N HN -0.007 nan 8.380 nan 0.000 0.498 360 P HA 0.126 nan 4.420 nan 0.000 0.268 360 P C -0.116 176.827 177.300 -0.595 0.000 1.208 360 P CA 0.152 62.929 63.100 -0.538 0.000 0.777 360 P CB 1.428 32.500 31.700 -1.046 0.000 0.875 361 I N 2.235 122.451 120.570 -0.589 0.000 2.502 361 I HA 0.163 4.333 4.170 -0.000 0.000 0.276 361 I C 0.999 176.927 176.117 -0.315 0.000 1.057 361 I CA -0.456 60.651 61.300 -0.322 0.000 1.163 361 I CB 0.375 38.327 38.000 -0.081 0.000 1.288 361 I HN 0.206 nan 8.210 nan 0.000 0.479 362 F N 2.817 122.668 119.950 -0.165 0.000 2.098 362 F HA -0.094 4.433 4.527 -0.000 0.000 0.294 362 F C 1.508 177.333 175.800 0.043 0.000 1.107 362 F CA 0.613 58.564 58.000 -0.081 0.000 1.234 362 F CB -0.146 38.808 39.000 -0.077 0.000 1.002 362 F HN 0.476 nan 8.300 nan 0.000 0.472 363 N N 0.875 119.688 118.700 0.188 0.000 2.725 363 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 363 N C -0.822 174.709 175.510 0.035 0.000 1.103 363 N CA 0.850 53.951 53.050 0.085 0.000 0.707 363 N CB -1.478 37.044 38.487 0.058 0.000 1.043 363 N HN 0.483 nan 8.380 nan 0.000 0.553 364 E N -0.603 119.622 120.200 0.041 0.000 2.212 364 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 364 E C -0.175 176.221 176.600 -0.341 0.000 0.956 364 E CA -0.501 55.797 56.400 -0.170 0.000 0.825 364 E CB 1.232 30.852 29.700 -0.134 0.000 1.167 364 E HN 0.043 nan 8.360 nan 0.000 0.400 365 T N 1.343 115.489 114.554 -0.680 0.000 2.907 365 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 365 T C -1.038 173.010 174.700 -1.087 0.000 1.043 365 T CA -0.713 61.040 62.100 -0.579 0.000 1.003 365 T CB 0.603 69.286 68.868 -0.308 0.000 1.084 365 T HN 0.244 nan 8.240 nan 0.000 0.483 366 F N 0.789 120.536 119.950 -0.338 0.000 2.581 366 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 366 F C -0.030 175.472 175.800 -0.496 0.000 1.113 366 F CA -1.062 56.542 58.000 -0.661 0.000 0.935 366 F CB 2.050 40.482 39.000 -0.948 0.000 1.232 366 F HN 0.324 nan 8.300 nan 0.000 0.445 367 Q N 2.674 122.218 119.800 -0.426 0.000 2.274 367 Q HA 0.651 4.991 4.340 -0.000 0.000 0.260 367 Q C -1.655 174.178 176.000 -0.279 0.000 0.974 367 Q CA -0.737 54.947 55.803 -0.198 0.000 0.876 367 Q CB 2.771 31.439 28.738 -0.116 0.000 1.297 367 Q HN 0.543 nan 8.270 nan 0.000 0.446 368 F N 0.117 120.140 119.950 0.121 0.000 2.540 368 F HA 0.258 4.785 4.527 -0.000 0.000 0.317 368 F C 0.262 176.140 175.800 0.129 0.000 1.104 368 F CA -0.800 57.298 58.000 0.164 0.000 0.913 368 F CB 2.348 41.441 39.000 0.154 0.000 1.170 368 F HN 0.350 nan 8.300 nan 0.000 0.450 369 S N 2.940 118.815 115.700 0.293 0.000 2.415 369 S HA 0.657 5.127 4.470 -0.000 0.000 0.313 369 S C -1.054 173.666 174.600 0.199 0.000 1.067 369 S CA -0.392 57.929 58.200 0.201 0.000 1.099 369 S CB -0.183 63.098 63.200 0.134 0.000 0.991 369 S HN 0.386 nan 8.310 nan 0.000 0.491 370 V N 7.488 127.534 119.914 0.220 0.000 2.623 370 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 370 V C -2.478 173.733 176.094 0.194 0.000 1.054 370 V CA -2.149 60.248 62.300 0.162 0.000 0.882 370 V CB 1.747 33.627 31.823 0.094 0.000 1.002 370 V HN 0.567 nan 8.190 nan 0.000 0.424 371 P HA 0.134 nan 4.420 nan 0.000 0.269 371 P C 0.736 178.107 177.300 0.119 0.000 1.209 371 P CA -0.280 62.907 63.100 0.145 0.000 0.776 371 P CB 0.800 32.553 31.700 0.089 0.000 0.876 372 L N 3.718 125.056 121.223 0.192 0.000 2.079 372 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 372 L C 2.114 178.995 176.870 0.019 0.000 1.081 372 L CA 2.222 57.126 54.840 0.108 0.000 0.752 372 L CB -1.598 40.629 42.059 0.280 0.000 0.896 372 L HN 0.448 nan 8.230 nan 0.000 0.433 373 A N -1.270 121.577 122.820 0.045 0.000 2.076 373 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 373 A C 2.145 179.724 177.584 -0.007 0.000 1.160 373 A CA 1.837 53.886 52.037 0.021 0.000 0.653 373 A CB -0.462 18.556 19.000 0.030 0.000 0.801 373 A HN 0.649 nan 8.150 nan 0.000 0.455 374 E N -0.687 119.502 120.200 -0.018 0.000 2.340 374 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 374 E C 1.671 178.227 176.600 -0.074 0.000 0.996 374 E CA -0.175 56.205 56.400 -0.034 0.000 0.869 374 E CB -0.073 29.618 29.700 -0.015 0.000 0.835 374 E HN 0.567 nan 8.360 nan 0.000 0.493 375 L N 0.946 122.093 121.223 -0.126 0.000 2.081 375 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 375 L C 2.511 179.306 176.870 -0.124 0.000 1.080 375 L CA 1.267 55.998 54.840 -0.183 0.000 0.754 375 L CB -0.417 41.451 42.059 -0.317 0.000 0.893 375 L HN 0.183 nan 8.230 nan 0.000 0.433 376 A N -0.429 122.340 122.820 -0.086 0.000 1.873 376 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 376 A C 1.783 179.339 177.584 -0.048 0.000 1.186 376 A CA 1.105 53.109 52.037 -0.056 0.000 0.616 376 A CB -0.427 18.551 19.000 -0.036 0.000 0.823 376 A HN 0.532 nan 8.150 nan 0.000 0.442 377 Q N -0.836 118.936 119.800 -0.047 0.000 2.283 377 Q HA 0.255 4.595 4.340 -0.000 0.000 0.223 377 Q C -0.247 175.722 176.000 -0.051 0.000 0.918 377 Q CA 0.126 55.904 55.803 -0.041 0.000 0.952 377 Q CB -0.102 28.615 28.738 -0.035 0.000 1.030 377 Q HN 0.312 nan 8.270 nan 0.000 0.452 378 R N 0.090 120.550 120.500 -0.066 0.000 2.740 378 R HA 0.484 4.824 4.340 -0.000 0.000 0.273 378 R C -1.624 174.612 176.300 -0.106 0.000 0.998 378 R CA -0.588 55.458 56.100 -0.089 0.000 0.900 378 R CB 1.314 31.547 30.300 -0.112 0.000 1.223 378 R HN -0.124 nan 8.270 nan 0.000 0.466 379 K N 1.536 121.858 120.400 -0.129 0.000 2.468 379 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 379 K C -1.051 175.415 176.600 -0.224 0.000 0.932 379 K CA -0.441 55.748 56.287 -0.163 0.000 0.794 379 K CB 1.974 34.394 32.500 -0.134 0.000 1.241 379 K HN 0.367 nan 8.250 nan 0.000 0.428 380 L N 2.591 123.623 121.223 -0.319 0.000 2.399 380 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 380 L C -0.369 176.234 176.870 -0.445 0.000 1.114 380 L CA -0.485 54.102 54.840 -0.421 0.000 0.804 380 L CB 0.897 42.607 42.059 -0.582 0.000 1.146 380 L HN 0.637 nan 8.230 nan 0.000 0.451 381 H N 3.498 122.283 119.070 -0.475 0.000 3.277 381 H HA 0.307 4.863 4.556 -0.000 0.000 0.329 381 H C -1.631 173.654 175.328 -0.072 0.000 1.034 381 H CA -0.509 55.336 56.048 -0.339 0.000 1.530 381 H CB 0.855 30.539 29.762 -0.130 0.000 1.837 381 H HN 0.350 nan 8.280 nan 0.000 0.493 382 F N 2.582 122.423 119.950 -0.183 0.000 2.408 382 F HA 0.323 4.850 4.527 -0.000 0.000 0.344 382 F C 0.735 176.499 175.800 -0.060 0.000 1.112 382 F CA -0.821 57.128 58.000 -0.086 0.000 1.096 382 F CB 1.615 40.532 39.000 -0.138 0.000 1.129 382 F HN 0.278 nan 8.300 nan 0.000 0.486 383 S N 2.808 118.676 115.700 0.281 0.000 2.520 383 S HA 0.387 4.857 4.470 -0.000 0.000 0.324 383 S C -0.373 174.206 174.600 -0.036 0.000 1.069 383 S CA -0.673 57.610 58.200 0.137 0.000 1.121 383 S CB 1.192 64.606 63.200 0.358 0.000 0.971 383 S HN 0.304 nan 8.310 nan 0.000 0.463 384 V N 5.053 124.870 119.914 -0.162 0.000 2.461 384 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 384 V C -0.796 175.092 176.094 -0.345 0.000 1.047 384 V CA -0.210 61.979 62.300 -0.184 0.000 0.955 384 V CB -0.051 31.722 31.823 -0.083 0.000 0.988 384 V HN 0.773 nan 8.190 nan 0.000 0.471 385 Y N 1.927 122.031 120.300 -0.328 0.000 2.499 385 Y HA 0.423 4.973 4.550 -0.000 0.000 0.347 385 Y C 0.015 175.795 175.900 -0.200 0.000 0.987 385 Y CA -0.998 56.907 58.100 -0.326 0.000 1.044 385 Y CB 1.995 40.112 38.460 -0.572 0.000 1.245 385 Y HN 0.717 nan 8.280 nan 0.000 0.461 386 D N 2.002 122.538 120.400 0.227 0.000 2.277 386 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 386 D C -1.000 175.545 176.300 0.408 0.000 1.134 386 D CA -0.239 53.934 54.000 0.287 0.000 0.863 386 D CB 0.514 41.434 40.800 0.198 0.000 1.143 386 D HN 0.310 nan 8.370 nan 0.000 0.458 387 F N 3.345 123.528 119.950 0.388 0.000 2.429 387 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 387 F C -0.433 175.252 175.800 -0.192 0.000 1.109 387 F CA 0.072 58.183 58.000 0.186 0.000 1.232 387 F CB 0.785 39.952 39.000 0.278 0.000 1.157 387 F HN 0.269 nan 8.300 nan 0.000 0.564 388 D N 4.566 123.980 120.400 -1.643 0.000 2.819 388 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 388 D C 0.172 175.855 176.300 -1.028 0.000 1.160 388 D CA -0.446 53.001 54.000 -0.923 0.000 0.858 388 D CB 2.350 42.861 40.800 -0.483 0.000 1.610 388 D HN 0.537 nan 8.370 nan 0.000 0.481 389 R N 1.285 121.524 120.500 -0.435 0.000 2.052 389 R HA 0.160 4.500 4.340 -0.000 0.000 0.224 389 R C 1.383 177.436 176.300 -0.412 0.000 1.149 389 R CA 1.278 57.142 56.100 -0.393 0.000 0.962 389 R CB -0.139 29.964 30.300 -0.328 0.000 0.856 389 R HN 0.350 nan 8.270 nan 0.000 0.433 390 F N -0.667 119.227 119.950 -0.093 0.000 2.732 390 F HA 0.370 4.897 4.527 -0.000 0.000 0.303 390 F C 0.415 176.184 175.800 -0.051 0.000 1.110 390 F CA -0.091 57.879 58.000 -0.049 0.000 1.355 390 F CB 0.563 39.549 39.000 -0.024 0.000 1.081 390 F HN -0.096 nan 8.300 nan 0.000 0.565 391 S N -0.293 115.430 115.700 0.038 0.000 2.579 391 S HA 0.398 4.868 4.470 -0.000 0.000 0.272 391 S C -0.701 173.895 174.600 -0.006 0.000 1.141 391 S CA -0.967 57.250 58.200 0.028 0.000 0.843 391 S CB 1.231 64.458 63.200 0.046 0.000 1.122 391 S HN 0.143 nan 8.310 nan 0.000 0.468 392 R N 1.949 122.478 120.500 0.048 0.000 2.523 392 R HA -0.007 4.332 4.340 -0.000 0.000 0.281 392 R C -0.681 175.696 176.300 0.127 0.000 0.969 392 R CA 0.231 56.391 56.100 0.100 0.000 1.093 392 R CB -0.145 30.206 30.300 0.086 0.000 0.917 392 R HN 0.673 nan 8.270 nan 0.000 0.408 393 H N 2.389 121.446 119.070 -0.021 0.000 3.034 393 H HA -0.036 4.520 4.556 -0.000 0.000 0.324 393 H C -0.493 174.944 175.328 0.182 0.000 1.015 393 H CA 0.584 56.659 56.048 0.044 0.000 1.429 393 H CB 0.238 30.011 29.762 0.018 0.000 1.429 393 H HN 0.436 nan 8.280 nan 0.000 0.585 394 D N 2.650 123.220 120.400 0.283 0.000 2.277 394 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 394 D C 0.121 176.613 176.300 0.320 0.000 1.134 394 D CA -0.662 53.491 54.000 0.255 0.000 0.863 394 D CB 1.151 42.038 40.800 0.145 0.000 1.143 394 D HN 0.271 nan 8.370 nan 0.000 0.458 395 L N 3.242 124.591 121.223 0.209 0.000 2.410 395 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 395 L C 0.694 177.487 176.870 -0.127 0.000 1.144 395 L CA 0.373 55.103 54.840 -0.184 0.000 0.863 395 L CB 0.342 42.268 42.059 -0.222 0.000 1.140 395 L HN 0.455 nan 8.230 nan 0.000 0.463 396 I N 3.606 124.061 120.570 -0.192 0.000 2.429 396 I HA 0.311 4.481 4.170 -0.000 0.000 0.247 396 I C 1.179 177.234 176.117 -0.102 0.000 1.099 396 I CA 0.787 62.033 61.300 -0.089 0.000 1.422 396 I CB -0.151 37.821 38.000 -0.046 0.000 1.112 396 I HN 0.809 nan 8.210 nan 0.000 0.430 397 G N -0.272 108.430 108.800 -0.163 0.000 2.320 397 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 397 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 397 G C -1.811 173.006 174.900 -0.138 0.000 1.306 397 G CA -0.625 44.402 45.100 -0.122 0.000 0.836 397 G HN 0.034 nan 8.290 nan 0.000 0.517 398 Q N -1.456 118.273 119.800 -0.118 0.000 2.456 398 Q HA 0.688 5.028 4.340 -0.000 0.000 0.283 398 Q C -0.956 174.911 176.000 -0.223 0.000 1.084 398 Q CA -1.187 54.517 55.803 -0.165 0.000 0.801 398 Q CB 3.333 31.982 28.738 -0.148 0.000 1.434 398 Q HN 1.283 nan 8.270 nan 0.000 0.419 399 V N -1.723 117.991 119.914 -0.332 0.000 2.841 399 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 399 V C -1.118 174.576 176.094 -0.666 0.000 1.090 399 V CA -0.683 61.401 62.300 -0.359 0.000 0.930 399 V CB 1.893 33.653 31.823 -0.104 0.000 1.014 399 V HN 0.527 nan 8.190 nan 0.000 0.425 400 V N 5.632 125.101 119.914 -0.741 0.000 2.417 400 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 400 V C -0.005 175.656 176.094 -0.722 0.000 1.024 400 V CA -0.556 61.206 62.300 -0.897 0.000 0.861 400 V CB 1.521 32.532 31.823 -1.355 0.000 0.985 400 V HN 0.847 nan 8.190 nan 0.000 0.436 401 L N 4.058 124.937 121.223 -0.575 0.000 2.262 401 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 401 L C 0.381 177.128 176.870 -0.205 0.000 1.035 401 L CA -0.279 54.352 54.840 -0.349 0.000 0.820 401 L CB 1.200 43.007 42.059 -0.420 0.000 1.204 401 L HN 0.666 nan 8.230 nan 0.000 0.424 402 D N 3.035 123.428 120.400 -0.012 0.000 2.314 402 D HA -0.063 4.577 4.640 -0.000 0.000 0.252 402 D C 0.236 176.550 176.300 0.022 0.000 1.295 402 D CA -0.203 53.866 54.000 0.115 0.000 0.995 402 D CB 0.528 41.503 40.800 0.292 0.000 1.125 402 D HN 0.550 nan 8.370 nan 0.000 0.537 403 N N 0.995 119.717 118.700 0.037 0.000 1.939 403 N HA -0.182 4.558 4.740 -0.000 0.000 0.301 403 N C 0.980 176.468 175.510 -0.037 0.000 1.353 403 N CA 0.450 53.495 53.050 -0.009 0.000 0.851 403 N CB -0.344 38.146 38.487 0.005 0.000 1.153 403 N HN 0.429 nan 8.380 nan 0.000 0.496 404 L N 1.491 122.664 121.223 -0.084 0.000 2.093 404 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 404 L C 2.393 179.208 176.870 -0.093 0.000 1.085 404 L CA 0.527 55.301 54.840 -0.109 0.000 0.755 404 L CB -0.401 41.559 42.059 -0.165 0.000 0.904 404 L HN 0.532 nan 8.230 nan 0.000 0.435 405 L N 0.624 121.784 121.223 -0.103 0.000 1.978 405 L HA -0.275 4.065 4.340 -0.000 0.000 0.218 405 L C 2.490 179.350 176.870 -0.016 0.000 1.075 405 L CA 2.163 56.950 54.840 -0.087 0.000 0.767 405 L CB -0.627 41.392 42.059 -0.067 0.000 0.890 405 L HN 0.423 nan 8.230 nan 0.000 0.434 406 E N -0.477 119.723 120.200 0.000 0.000 2.110 406 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 406 E C 2.195 178.817 176.600 0.036 0.000 0.988 406 E CA 1.009 57.425 56.400 0.026 0.000 0.804 406 E CB -0.094 29.622 29.700 0.026 0.000 0.745 406 E HN 0.380 nan 8.360 nan 0.000 0.458 407 L N 0.726 121.966 121.223 0.028 0.000 2.046 407 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 407 L C 2.360 179.263 176.870 0.054 0.000 1.077 407 L CA 1.817 56.687 54.840 0.049 0.000 0.747 407 L CB -0.600 41.485 42.059 0.043 0.000 0.896 407 L HN 0.070 nan 8.230 nan 0.000 0.432 408 A N -1.191 121.651 122.820 0.037 0.000 1.897 408 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 408 A C 2.283 179.911 177.584 0.074 0.000 1.181 408 A CA 1.244 53.312 52.037 0.052 0.000 0.620 408 A CB -0.546 18.479 19.000 0.042 0.000 0.821 408 A HN 0.424 nan 8.150 nan 0.000 0.443 409 E N -1.202 119.047 120.200 0.082 0.000 2.273 409 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 409 E C 0.076 176.737 176.600 0.102 0.000 1.002 409 E CA 0.966 57.438 56.400 0.119 0.000 0.828 409 E CB -0.008 29.766 29.700 0.123 0.000 0.747 409 E HN 0.693 nan 8.360 nan 0.000 0.491 410 Q N -1.441 118.408 119.800 0.081 0.000 2.849 410 Q HA 0.166 4.506 4.340 -0.000 0.000 0.267 410 Q C -2.666 173.374 176.000 0.068 0.000 0.957 410 Q CA -1.188 54.659 55.803 0.072 0.000 0.856 410 Q CB 1.807 30.585 28.738 0.067 0.000 1.740 410 Q HN -0.005 nan 8.270 nan 0.000 0.441 411 P HA 0.644 nan 4.420 nan 0.000 0.314 411 P C -2.738 174.599 177.300 0.061 0.000 1.306 411 P CA -1.493 61.644 63.100 0.061 0.000 0.782 411 P CB 0.561 32.295 31.700 0.056 0.000 1.337 412 P HA 0.399 nan 4.420 nan 0.000 0.278 412 P C -1.111 176.215 177.300 0.044 0.000 1.488 412 P CA -0.178 62.952 63.100 0.049 0.000 1.100 412 P CB 0.863 32.590 31.700 0.044 0.000 1.172 413 D N 0.302 120.729 120.400 0.046 0.000 2.729 413 D HA -0.106 4.534 4.640 -0.000 0.000 0.188 413 D C 0.059 176.389 176.300 0.050 0.000 0.917 413 D CA 0.353 54.378 54.000 0.042 0.000 0.989 413 D CB -1.000 39.821 40.800 0.035 0.000 1.034 413 D HN 0.408 nan 8.370 nan 0.000 0.463 414 R N 1.205 121.740 120.500 0.057 0.000 2.419 414 R HA 0.357 4.697 4.340 -0.000 0.000 0.305 414 R C -2.349 173.995 176.300 0.074 0.000 1.242 414 R CA -1.211 54.932 56.100 0.072 0.000 1.105 414 R CB 0.510 30.853 30.300 0.071 0.000 1.116 414 R HN -0.009 nan 8.270 nan 0.000 0.523 415 P HA -0.044 nan 4.420 nan 0.000 0.267 415 P C -0.629 176.667 177.300 -0.006 0.000 1.200 415 P CA 0.048 63.137 63.100 -0.018 0.000 0.772 415 P CB 0.524 32.166 31.700 -0.097 0.000 0.855 416 L N -0.116 121.049 121.223 -0.097 0.000 2.325 416 L HA 0.749 5.089 4.340 -0.000 0.000 0.278 416 L C -0.906 175.732 176.870 -0.386 0.000 1.023 416 L CA -0.773 54.041 54.840 -0.043 0.000 0.811 416 L CB 1.120 43.230 42.059 0.084 0.000 1.249 416 L HN 0.248 nan 8.230 nan 0.000 0.431 417 W N 1.449 122.630 121.300 -0.198 0.000 2.627 417 W HA 0.755 5.415 4.660 -0.000 0.000 0.339 417 W C -0.187 176.222 176.519 -0.183 0.000 1.058 417 W CA -0.523 56.661 57.345 -0.269 0.000 1.223 417 W CB 1.505 30.877 29.460 -0.147 0.000 1.389 417 W HN 0.322 nan 8.180 nan 0.000 0.541 418 R N 1.365 121.875 120.500 0.017 0.000 2.673 418 R HA 0.268 4.608 4.340 -0.000 0.000 0.281 418 R C -1.197 175.140 176.300 0.062 0.000 0.991 418 R CA -1.022 55.122 56.100 0.075 0.000 0.896 418 R CB 1.734 32.091 30.300 0.095 0.000 1.201 418 R HN 0.435 nan 8.270 nan 0.000 0.457 419 D N 2.273 122.683 120.400 0.016 0.000 2.350 419 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 419 D C 0.488 176.710 176.300 -0.130 0.000 1.119 419 D CA 0.011 53.966 54.000 -0.075 0.000 0.886 419 D CB 1.075 41.752 40.800 -0.206 0.000 1.195 419 D HN 0.315 nan 8.370 nan 0.000 0.437 420 I N 2.532 123.053 120.570 -0.082 0.000 2.494 420 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 420 I C 0.492 176.527 176.117 -0.138 0.000 1.106 420 I CA -0.306 60.945 61.300 -0.081 0.000 1.369 420 I CB 0.155 38.138 38.000 -0.027 0.000 1.410 420 I HN 0.093 nan 8.210 nan 0.000 0.523 421 L N 7.632 128.762 121.223 -0.155 0.000 2.536 421 L HA 0.120 4.460 4.340 -0.000 0.000 0.282 421 L C 0.615 177.451 176.870 -0.056 0.000 1.147 421 L CA 0.043 54.806 54.840 -0.128 0.000 0.936 421 L CB -0.664 41.344 42.059 -0.084 0.000 1.279 421 L HN 0.578 nan 8.230 nan 0.000 0.461 422 E N 2.226 122.405 120.200 -0.034 0.000 2.392 422 E HA 0.508 4.858 4.350 -0.000 0.000 0.264 422 E C 0.379 176.994 176.600 0.026 0.000 1.024 422 E CA 0.256 56.652 56.400 -0.007 0.000 0.903 422 E CB 0.996 30.699 29.700 0.005 0.000 0.963 422 E HN 0.708 nan 8.360 nan 0.000 0.432 423 G N 1.272 110.085 108.800 0.022 0.000 2.238 423 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 423 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 423 G C -0.234 174.686 174.900 0.032 0.000 1.744 423 G CA -0.691 44.434 45.100 0.041 0.000 0.912 423 G HN 0.665 nan 8.290 nan 0.000 0.744 424 G N 0.022 108.844 108.800 0.037 0.000 2.224 424 G HA2 0.493 4.453 3.960 -0.000 0.000 0.239 424 G HA3 0.493 4.453 3.960 -0.000 0.000 0.239 424 G C 0.515 175.438 174.900 0.039 0.000 1.240 424 G CA 1.036 46.157 45.100 0.036 0.000 0.896 424 G HN 1.707 nan 8.290 nan 0.000 0.496 425 S N 2.285 118.009 115.700 0.041 0.000 2.721 425 S HA 0.359 4.829 4.470 -0.000 0.000 0.264 425 S C 0.085 174.728 174.600 0.071 0.000 1.161 425 S CA -0.762 57.468 58.200 0.050 0.000 1.113 425 S CB 0.621 63.846 63.200 0.041 0.000 1.079 425 S HN 0.700 nan 8.310 nan 0.000 0.479 426 E N 2.368 122.606 120.200 0.063 0.000 2.869 426 E HA 0.261 4.611 4.350 -0.000 0.000 0.258 426 E C 0.919 177.559 176.600 0.067 0.000 1.354 426 E CA -0.758 55.682 56.400 0.067 0.000 1.065 426 E CB 0.465 30.195 29.700 0.049 0.000 1.215 426 E HN 0.606 nan 8.360 nan 0.000 0.659 427 K N 0.023 120.457 120.400 0.057 0.000 2.173 427 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 427 K C 0.048 176.662 176.600 0.024 0.000 1.046 427 K CA 1.354 57.667 56.287 0.043 0.000 0.929 427 K CB -0.075 32.442 32.500 0.028 0.000 0.720 427 K HN 0.422 nan 8.250 nan 0.000 0.453 428 A N 1.946 124.780 122.820 0.024 0.000 2.273 428 A HA 0.179 4.499 4.320 -0.000 0.000 0.320 428 A C -1.271 176.326 177.584 0.022 0.000 1.358 428 A CA -0.760 51.286 52.037 0.014 0.000 0.910 428 A CB 0.782 19.791 19.000 0.014 0.000 1.159 428 A HN 0.288 nan 8.150 nan 0.000 0.526 429 D N 2.276 122.683 120.400 0.013 0.000 2.255 429 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 429 D C 0.998 177.317 176.300 0.032 0.000 1.078 429 D CA -0.354 53.661 54.000 0.024 0.000 0.896 429 D CB 0.890 41.699 40.800 0.014 0.000 1.194 429 D HN 0.366 nan 8.370 nan 0.000 0.429 430 L N 2.276 123.528 121.223 0.049 0.000 2.179 430 L HA 0.262 4.602 4.340 -0.000 0.000 0.208 430 L C 1.423 178.339 176.870 0.077 0.000 1.096 430 L CA 0.705 55.581 54.840 0.059 0.000 0.779 430 L CB -0.716 41.380 42.059 0.061 0.000 0.922 430 L HN 0.681 nan 8.230 nan 0.000 0.443 431 G N -0.120 108.735 108.800 0.090 0.000 2.357 431 G HA2 0.010 3.970 3.960 -0.000 0.000 0.643 431 G HA3 0.010 3.970 3.960 -0.000 0.000 0.643 431 G C -1.511 173.492 174.900 0.171 0.000 1.358 431 G CA -0.954 44.217 45.100 0.119 0.000 0.986 431 G HN 0.006 nan 8.290 nan 0.000 0.620 432 E N -1.108 119.226 120.200 0.224 0.000 2.202 432 E HA 0.735 5.085 4.350 -0.000 0.000 0.272 432 E C -0.436 176.490 176.600 0.543 0.000 0.951 432 E CA -0.749 55.865 56.400 0.356 0.000 0.813 432 E CB 2.343 32.198 29.700 0.258 0.000 1.151 432 E HN 0.775 nan 8.360 nan 0.000 0.398 433 L N 2.483 124.017 121.223 0.518 0.000 2.356 433 L HA 0.564 4.903 4.340 -0.000 0.000 0.277 433 L C -1.321 175.602 176.870 0.090 0.000 0.996 433 L CA -0.509 54.548 54.840 0.362 0.000 0.822 433 L CB 1.486 43.755 42.059 0.351 0.000 1.256 433 L HN 0.383 nan 8.230 nan 0.000 0.413 434 N N 4.153 122.624 118.700 -0.382 0.000 2.400 434 N HA 0.725 5.465 4.740 -0.000 0.000 0.288 434 N C -1.495 173.879 175.510 -0.228 0.000 1.024 434 N CA -0.205 52.336 53.050 -0.849 0.000 0.894 434 N CB 0.871 38.327 38.487 -1.718 0.000 1.173 434 N HN 0.472 nan 8.380 nan 0.000 0.487 435 F N 0.084 119.935 119.950 -0.164 0.000 2.678 435 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 435 F C -0.019 175.824 175.800 0.071 0.000 1.118 435 F CA -1.215 56.777 58.000 -0.013 0.000 0.959 435 F CB 0.221 39.259 39.000 0.065 0.000 1.305 435 F HN 0.322 nan 8.300 nan 0.000 0.443 436 S N 1.758 117.640 115.700 0.303 0.000 2.646 436 S HA 0.866 5.336 4.470 -0.000 0.000 0.273 436 S C -1.168 173.658 174.600 0.377 0.000 1.168 436 S CA -0.503 57.846 58.200 0.248 0.000 1.013 436 S CB 1.585 64.860 63.200 0.125 0.000 1.098 436 S HN 1.055 nan 8.310 nan 0.000 0.544 437 L N -0.246 121.110 121.223 0.221 0.000 2.830 437 L HA 0.436 4.776 4.340 -0.000 0.000 0.259 437 L C -1.532 175.353 176.870 0.025 0.000 0.943 437 L CA -0.159 54.743 54.840 0.104 0.000 0.997 437 L CB 1.274 43.303 42.059 -0.050 0.000 1.427 437 L HN 1.081 nan 8.230 nan 0.000 0.456 438 C N 4.474 123.790 119.300 0.027 0.000 2.446 438 C HA 0.645 5.105 4.460 -0.000 0.000 0.329 438 C C -1.399 173.624 174.990 0.055 0.000 1.166 438 C CA -0.614 58.418 59.018 0.022 0.000 1.341 438 C CB 0.673 28.428 27.740 0.024 0.000 1.970 438 C HN 0.718 nan 8.230 nan 0.000 0.452 439 Y N 7.324 127.552 120.300 -0.120 0.000 2.328 439 Y HA 0.658 5.208 4.550 -0.000 0.000 0.333 439 Y C -0.786 175.067 175.900 -0.077 0.000 0.958 439 Y CA -1.127 56.902 58.100 -0.118 0.000 1.167 439 Y CB 0.774 39.106 38.460 -0.214 0.000 1.151 439 Y HN 0.547 nan 8.280 nan 0.000 0.470 440 L N 10.038 130.931 121.223 -0.551 0.000 2.312 440 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 440 L C -1.884 174.486 176.870 -0.834 0.000 1.091 440 L CA -2.203 52.335 54.840 -0.503 0.000 0.846 440 L CB 0.705 42.601 42.059 -0.272 0.000 1.219 440 L HN 0.562 nan 8.230 nan 0.000 0.439 441 P HA -0.066 nan 4.420 nan 0.000 0.217 441 P C 1.470 178.635 177.300 -0.227 0.000 1.151 441 P CA 1.002 63.828 63.100 -0.456 0.000 0.828 441 P CB 0.143 31.782 31.700 -0.101 0.000 0.788 442 T N -2.405 112.041 114.554 -0.180 0.000 2.929 442 T HA -0.018 4.332 4.350 -0.000 0.000 0.271 442 T C 1.674 176.315 174.700 -0.099 0.000 1.085 442 T CA 1.426 63.463 62.100 -0.105 0.000 1.125 442 T CB -0.680 68.137 68.868 -0.084 0.000 0.874 442 T HN 0.089 nan 8.240 nan 0.000 0.494 443 A N -0.074 122.658 122.820 -0.147 0.000 2.498 443 A HA 0.683 5.003 4.320 -0.000 0.000 0.238 443 A C 1.857 179.385 177.584 -0.094 0.000 1.225 443 A CA 0.506 52.482 52.037 -0.102 0.000 0.978 443 A CB -0.135 18.809 19.000 -0.094 0.000 1.142 443 A HN 1.039 nan 8.150 nan 0.000 0.552 444 G N -0.215 108.484 108.800 -0.169 0.000 2.155 444 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 444 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 444 G C 0.109 175.026 174.900 0.028 0.000 0.983 444 G CA 0.437 45.512 45.100 -0.042 0.000 0.676 444 G HN 0.484 nan 8.290 nan 0.000 0.528 445 L N 0.442 121.615 121.223 -0.084 0.000 2.315 445 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 445 L C 0.678 177.599 176.870 0.084 0.000 1.089 445 L CA -0.500 54.346 54.840 0.010 0.000 0.833 445 L CB 1.198 43.238 42.059 -0.031 0.000 1.170 445 L HN 0.309 nan 8.230 nan 0.000 0.442 446 L N 4.311 125.694 121.223 0.265 0.000 2.296 446 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 446 L C -0.512 176.503 176.870 0.242 0.000 1.023 446 L CA 0.067 55.100 54.840 0.321 0.000 0.812 446 L CB 1.640 43.910 42.059 0.351 0.000 1.223 446 L HN 0.484 nan 8.230 nan 0.000 0.421 447 T N 3.971 118.622 114.554 0.162 0.000 2.840 447 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 447 T C 0.981 175.758 174.700 0.128 0.000 0.991 447 T CA -0.642 61.535 62.100 0.129 0.000 0.964 447 T CB 1.749 70.657 68.868 0.067 0.000 0.954 447 T HN 0.394 nan 8.240 nan 0.000 0.438 448 V N 1.498 121.499 119.914 0.146 0.000 2.300 448 V HA 0.042 4.162 4.120 -0.000 0.000 0.241 448 V C 0.872 177.041 176.094 0.126 0.000 1.034 448 V CA 0.513 62.883 62.300 0.116 0.000 1.021 448 V CB -1.125 30.740 31.823 0.070 0.000 0.662 448 V HN 1.159 nan 8.190 nan 0.000 0.458 449 T N 2.630 117.236 114.554 0.088 0.000 2.995 449 T HA -0.122 4.228 4.350 -0.000 0.000 0.456 449 T C -0.307 174.471 174.700 0.130 0.000 0.777 449 T CA -0.123 62.033 62.100 0.094 0.000 2.404 449 T CB -1.298 67.627 68.868 0.096 0.000 1.682 449 T HN 0.202 nan 8.240 nan 0.000 0.624 450 I N 3.414 124.034 120.570 0.083 0.000 2.517 450 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 450 I C 1.874 178.089 176.117 0.164 0.000 1.106 450 I CA -0.305 61.056 61.300 0.103 0.000 1.402 450 I CB 0.061 38.018 38.000 -0.072 0.000 1.399 450 I HN 0.574 nan 8.210 nan 0.000 0.535 451 I N 5.870 126.531 120.570 0.152 0.000 2.499 451 I HA -0.005 4.165 4.170 -0.000 0.000 0.243 451 I C 0.949 177.153 176.117 0.144 0.000 1.085 451 I CA 0.763 62.122 61.300 0.098 0.000 1.422 451 I CB 0.038 38.020 38.000 -0.031 0.000 1.165 451 I HN 0.625 nan 8.210 nan 0.000 0.440 452 K N 0.571 121.037 120.400 0.111 0.000 2.680 452 K HA 0.776 5.096 4.320 -0.000 0.000 0.295 452 K C -1.689 175.030 176.600 0.197 0.000 1.052 452 K CA -0.935 55.448 56.287 0.161 0.000 0.863 452 K CB 2.042 34.598 32.500 0.094 0.000 1.549 452 K HN -0.044 nan 8.250 nan 0.000 0.391 453 A N 0.300 123.288 122.820 0.279 0.000 2.539 453 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 453 A C -1.428 176.356 177.584 0.333 0.000 1.073 453 A CA -0.496 51.753 52.037 0.354 0.000 0.700 453 A CB 2.036 21.220 19.000 0.307 0.000 1.296 453 A HN 0.689 nan 8.150 nan 0.000 0.405 454 S N 0.993 116.897 115.700 0.341 0.000 2.536 454 S HA 0.518 4.988 4.470 -0.000 0.000 0.287 454 S C 0.184 174.845 174.600 0.102 0.000 1.101 454 S CA -0.019 58.284 58.200 0.172 0.000 0.950 454 S CB 0.923 64.157 63.200 0.056 0.000 1.056 454 S HN 1.796 nan 8.310 nan 0.000 0.481 455 N N 1.854 120.576 118.700 0.036 0.000 2.708 455 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 455 N C -0.435 175.099 175.510 0.040 0.000 1.097 455 N CA 0.428 53.475 53.050 -0.005 0.000 0.710 455 N CB -1.581 36.855 38.487 -0.086 0.000 1.032 455 N HN 0.549 nan 8.380 nan 0.000 0.551 456 L N 0.403 121.674 121.223 0.080 0.000 2.498 456 L HA 0.011 4.351 4.340 -0.000 0.000 0.293 456 L C 1.308 178.223 176.870 0.075 0.000 1.271 456 L CA 1.057 55.953 54.840 0.094 0.000 0.831 456 L CB 0.125 42.254 42.059 0.116 0.000 1.091 456 L HN 0.197 nan 8.230 nan 0.000 0.535 457 K N 1.637 122.081 120.400 0.073 0.000 2.234 457 K HA 0.469 4.789 4.320 -0.000 0.000 0.282 457 K C -0.620 176.025 176.600 0.076 0.000 1.039 457 K CA -0.582 55.741 56.287 0.060 0.000 0.928 457 K CB 0.855 33.384 32.500 0.048 0.000 1.039 457 K HN 0.709 nan 8.250 nan 0.000 0.470 458 A N 5.059 127.921 122.820 0.069 0.000 2.488 458 A HA 0.127 4.446 4.320 -0.000 0.000 0.249 458 A C 0.621 178.237 177.584 0.052 0.000 1.083 458 A CA 0.052 52.133 52.037 0.074 0.000 0.768 458 A CB 0.230 19.244 19.000 0.024 0.000 1.017 458 A HN 0.856 nan 8.150 nan 0.000 0.496 459 M N 0.632 120.274 119.600 0.069 0.000 2.296 459 M HA 0.159 4.639 4.480 -0.000 0.000 0.291 459 M C -0.471 175.858 176.300 0.048 0.000 1.013 459 M CA 0.271 55.606 55.300 0.058 0.000 1.089 459 M CB -0.197 32.449 32.600 0.076 0.000 1.677 459 M HN 0.603 nan 8.290 nan 0.000 0.584 460 D N 0.750 121.180 120.400 0.051 0.000 2.268 460 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 460 D C 1.202 177.496 176.300 -0.009 0.000 1.008 460 D CA -0.418 53.603 54.000 0.036 0.000 0.939 460 D CB 2.503 43.344 40.800 0.069 0.000 1.170 460 D HN 0.016 nan 8.370 nan 0.000 0.468 461 L N 0.651 121.866 121.223 -0.012 0.000 2.141 461 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 461 L C 2.680 179.514 176.870 -0.061 0.000 1.094 461 L CA 1.242 56.061 54.840 -0.035 0.000 0.763 461 L CB -0.589 41.456 42.059 -0.022 0.000 0.908 461 L HN 0.558 nan 8.230 nan 0.000 0.437 462 T N -2.942 111.586 114.554 -0.044 0.000 2.737 462 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 462 T C 1.494 176.075 174.700 -0.197 0.000 1.040 462 T CA 1.665 63.729 62.100 -0.060 0.000 1.142 462 T CB -0.100 68.777 68.868 0.016 0.000 0.861 462 T HN 0.527 nan 8.240 nan 0.000 0.456 463 G N -0.815 107.815 108.800 -0.284 0.000 2.935 463 G HA2 0.126 4.086 3.960 -0.000 0.000 0.213 463 G HA3 0.126 4.086 3.960 -0.000 0.000 0.213 463 G C 0.075 174.510 174.900 -0.775 0.000 0.984 463 G CA -0.168 44.565 45.100 -0.612 0.000 0.790 463 G HN 0.535 nan 8.290 nan 0.000 0.538 464 F N 0.496 120.462 119.950 0.027 0.000 3.430 464 F HA 0.804 5.331 4.527 -0.000 0.000 0.299 464 F C 0.428 176.257 175.800 0.049 0.000 1.472 464 F CA -0.684 57.335 58.000 0.033 0.000 1.004 464 F CB 1.100 40.119 39.000 0.032 0.000 1.708 464 F HN 0.021 nan 8.300 nan 0.000 0.435 465 S N -0.802 115.093 115.700 0.325 0.000 2.550 465 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 465 S C -2.134 172.588 174.600 0.204 0.000 1.145 465 S CA -0.842 57.488 58.200 0.216 0.000 0.852 465 S CB 1.997 65.303 63.200 0.177 0.000 1.119 465 S HN 0.324 nan 8.310 nan 0.000 0.465 466 D N 2.582 123.114 120.400 0.219 0.000 2.540 466 D HA 0.372 5.012 4.640 -0.000 0.000 0.251 466 D C -2.624 173.854 176.300 0.296 0.000 1.159 466 D CA -1.400 52.733 54.000 0.222 0.000 0.974 466 D CB 0.502 41.443 40.800 0.234 0.000 0.996 466 D HN 0.126 nan 8.370 nan 0.000 0.512 467 P HA 0.215 nan 4.420 nan 0.000 0.275 467 P C -0.871 176.705 177.300 0.461 0.000 1.228 467 P CA -0.375 62.912 63.100 0.311 0.000 0.786 467 P CB 0.391 32.255 31.700 0.273 0.000 0.927 468 Y N -0.610 119.807 120.300 0.195 0.000 2.677 468 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 468 Y C -1.585 174.276 175.900 -0.065 0.000 1.154 468 Y CA -1.588 56.566 58.100 0.090 0.000 1.070 468 Y CB 0.825 39.342 38.460 0.095 0.000 1.294 468 Y HN 0.034 nan 8.280 nan 0.000 0.475 469 V N 1.904 121.678 119.914 -0.233 0.000 2.487 469 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 469 V C -0.730 175.271 176.094 -0.155 0.000 1.028 469 V CA -1.060 61.055 62.300 -0.308 0.000 0.860 469 V CB 1.456 33.043 31.823 -0.393 0.000 0.991 469 V HN 0.744 nan 8.190 nan 0.000 0.427 470 K N 3.820 124.117 120.400 -0.172 0.000 2.334 470 K HA 0.727 5.047 4.320 -0.000 0.000 0.265 470 K C -0.239 176.325 176.600 -0.059 0.000 1.039 470 K CA -0.327 55.929 56.287 -0.051 0.000 0.920 470 K CB 1.155 33.634 32.500 -0.035 0.000 1.160 470 K HN 0.865 nan 8.250 nan 0.000 0.451 471 A N 2.891 125.707 122.820 -0.008 0.000 2.301 471 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 471 A C -0.787 176.842 177.584 0.075 0.000 1.185 471 A CA -0.565 51.467 52.037 -0.008 0.000 0.830 471 A CB 0.655 19.683 19.000 0.047 0.000 1.112 471 A HN 0.711 nan 8.150 nan 0.000 0.508 472 S N 2.208 117.864 115.700 -0.073 0.000 2.614 472 S HA 0.523 4.993 4.470 -0.000 0.000 0.288 472 S C -0.802 173.643 174.600 -0.258 0.000 1.137 472 S CA -0.689 57.460 58.200 -0.085 0.000 0.992 472 S CB 1.102 64.278 63.200 -0.039 0.000 1.026 472 S HN 0.688 nan 8.310 nan 0.000 0.486 473 L N 3.189 124.195 121.223 -0.362 0.000 2.455 473 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 473 L C -0.729 175.999 176.870 -0.237 0.000 1.174 473 L CA 0.322 54.917 54.840 -0.408 0.000 0.869 473 L CB -0.065 41.747 42.059 -0.411 0.000 1.130 473 L HN 0.718 nan 8.230 nan 0.000 0.474 474 I N 3.586 124.002 120.570 -0.257 0.000 2.499 474 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 474 I C -0.575 175.410 176.117 -0.221 0.000 1.048 474 I CA -0.388 60.787 61.300 -0.209 0.000 1.062 474 I CB 1.951 39.823 38.000 -0.214 0.000 1.238 474 I HN 0.530 nan 8.210 nan 0.000 0.426 475 S N 5.491 121.093 115.700 -0.163 0.000 2.733 475 S HA 0.318 4.788 4.470 -0.000 0.000 0.294 475 S C -0.475 174.056 174.600 -0.116 0.000 1.149 475 S CA -0.384 57.724 58.200 -0.153 0.000 1.034 475 S CB 0.606 63.733 63.200 -0.122 0.000 1.015 475 S HN 0.727 nan 8.310 nan 0.000 0.486 476 E N 3.017 123.146 120.200 -0.119 0.000 2.230 476 E HA -0.248 4.102 4.350 -0.000 0.000 0.206 476 E C 0.950 177.503 176.600 -0.078 0.000 1.309 476 E CA 0.625 56.971 56.400 -0.090 0.000 0.697 476 E CB -1.829 27.829 29.700 -0.070 0.000 1.146 476 E HN 1.446 nan 8.360 nan 0.000 0.363 477 G N 0.593 109.340 108.800 -0.088 0.000 2.284 477 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.261 477 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.261 477 G C 0.411 175.270 174.900 -0.068 0.000 0.997 477 G CA 0.736 45.792 45.100 -0.074 0.000 0.621 477 G HN 0.487 nan 8.290 nan 0.000 0.534 478 R N 0.778 121.237 120.500 -0.068 0.000 2.349 478 R HA 0.556 4.896 4.340 -0.000 0.000 0.299 478 R C 0.497 176.757 176.300 -0.067 0.000 1.027 478 R CA -0.773 55.292 56.100 -0.058 0.000 0.958 478 R CB 0.495 30.766 30.300 -0.047 0.000 1.047 478 R HN 0.129 nan 8.270 nan 0.000 0.468 479 R N 5.544 126.011 120.500 -0.055 0.000 2.216 479 R HA 0.109 4.449 4.340 -0.000 0.000 0.332 479 R C -0.008 176.270 176.300 -0.037 0.000 1.056 479 R CA 0.121 56.188 56.100 -0.055 0.000 0.901 479 R CB 0.486 30.761 30.300 -0.043 0.000 1.039 479 R HN 0.838 nan 8.270 nan 0.000 0.456 480 L N 2.672 123.870 121.223 -0.041 0.000 2.388 480 L HA 0.286 4.626 4.340 -0.000 0.000 0.209 480 L C 0.469 177.357 176.870 0.030 0.000 1.061 480 L CA 0.462 55.294 54.840 -0.013 0.000 0.834 480 L CB 0.079 42.123 42.059 -0.026 0.000 1.029 480 L HN 0.347 nan 8.230 nan 0.000 0.473 481 K N 1.074 121.505 120.400 0.051 0.000 2.575 481 K HA 0.273 4.593 4.320 -0.000 0.000 0.255 481 K C -1.418 175.320 176.600 0.228 0.000 0.953 481 K CA -0.351 56.027 56.287 0.153 0.000 0.840 481 K CB 2.663 35.321 32.500 0.264 0.000 1.303 481 K HN -0.000 nan 8.250 nan 0.000 0.438 482 K N 1.126 121.638 120.400 0.186 0.000 2.168 482 K HA 0.768 5.088 4.320 -0.000 0.000 0.239 482 K C -0.605 176.111 176.600 0.193 0.000 0.999 482 K CA -0.849 55.551 56.287 0.188 0.000 0.900 482 K CB 1.722 34.279 32.500 0.095 0.000 1.111 482 K HN 0.314 nan 8.250 nan 0.000 0.452 483 R N 0.516 121.117 120.500 0.168 0.000 2.560 483 R HA 0.281 4.621 4.340 -0.000 0.000 0.267 483 R C -1.723 174.614 176.300 0.063 0.000 1.150 483 R CA -0.406 55.723 56.100 0.048 0.000 0.997 483 R CB 1.460 31.692 30.300 -0.113 0.000 1.250 483 R HN 0.806 nan 8.270 nan 0.000 0.433 484 K N 1.005 121.434 120.400 0.049 0.000 2.168 484 K HA 0.603 4.923 4.320 -0.000 0.000 0.239 484 K C -0.024 176.608 176.600 0.053 0.000 0.999 484 K CA -0.791 55.557 56.287 0.102 0.000 0.900 484 K CB 1.637 34.225 32.500 0.145 0.000 1.111 484 K HN 0.737 nan 8.250 nan 0.000 0.452 485 T N -2.943 111.658 114.554 0.079 0.000 2.844 485 T HA 0.274 4.624 4.350 -0.000 0.000 0.274 485 T C 0.466 175.225 174.700 0.098 0.000 0.991 485 T CA -0.802 61.317 62.100 0.032 0.000 0.983 485 T CB 1.384 70.177 68.868 -0.124 0.000 1.310 485 T HN 0.430 nan 8.240 nan 0.000 0.596 486 S N -0.578 115.209 115.700 0.146 0.000 2.587 486 S HA 0.217 4.686 4.470 -0.000 0.000 0.260 486 S C 0.741 175.479 174.600 0.231 0.000 1.353 486 S CA -0.777 57.516 58.200 0.155 0.000 0.995 486 S CB -0.510 62.791 63.200 0.169 0.000 0.912 486 S HN 0.569 nan 8.310 nan 0.000 0.568 487 I N 1.893 122.531 120.570 0.114 0.000 3.731 487 I HA 0.239 4.409 4.170 -0.000 0.000 0.341 487 I C 0.067 176.249 176.117 0.108 0.000 1.532 487 I CA -0.499 60.864 61.300 0.105 0.000 1.163 487 I CB -1.293 36.617 38.000 -0.151 0.000 1.339 487 I HN 0.458 nan 8.210 nan 0.000 0.449 488 K N 4.028 124.518 120.400 0.151 0.000 2.472 488 K HA -0.126 4.194 4.320 -0.000 0.000 0.269 488 K C 0.550 177.172 176.600 0.038 0.000 1.056 488 K CA 0.738 57.041 56.287 0.027 0.000 1.158 488 K CB 0.252 32.680 32.500 -0.119 0.000 0.821 488 K HN 0.578 nan 8.250 nan 0.000 0.486 489 K N 1.816 122.214 120.400 -0.003 0.000 2.123 489 K HA 0.304 4.624 4.320 -0.000 0.000 0.259 489 K C -0.091 176.510 176.600 0.003 0.000 0.960 489 K CA -0.927 55.372 56.287 0.019 0.000 0.872 489 K CB 0.852 33.352 32.500 -0.000 0.000 1.079 489 K HN 0.320 nan 8.250 nan 0.000 0.440 490 N N 0.123 118.855 118.700 0.052 0.000 2.738 490 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 490 N C -1.211 174.177 175.510 -0.203 0.000 1.047 490 N CA 1.435 54.509 53.050 0.041 0.000 0.707 490 N CB -1.049 37.477 38.487 0.066 0.000 0.937 490 N HN 0.900 nan 8.380 nan 0.000 0.545 491 T N -1.343 113.126 114.554 -0.142 0.000 2.841 491 T HA 0.722 5.072 4.350 -0.000 0.000 0.296 491 T C 0.491 175.146 174.700 -0.074 0.000 1.166 491 T CA -0.575 61.375 62.100 -0.250 0.000 1.007 491 T CB 1.245 70.008 68.868 -0.175 0.000 1.253 491 T HN 0.071 nan 8.240 nan 0.000 0.511 492 L N 1.635 122.817 121.223 -0.068 0.000 3.039 492 L HA 0.470 4.809 4.340 -0.000 0.000 0.269 492 L C -0.139 176.755 176.870 0.041 0.000 1.169 492 L CA -0.035 54.834 54.840 0.050 0.000 0.986 492 L CB 0.471 42.599 42.059 0.115 0.000 1.377 492 L HN 0.417 nan 8.230 nan 0.000 0.575 493 N N 0.478 119.174 118.700 -0.007 0.000 2.844 493 N HA 0.280 5.020 4.740 -0.000 0.000 0.268 493 N C -2.639 172.857 175.510 -0.024 0.000 1.574 493 N CA -1.110 51.950 53.050 0.018 0.000 0.838 493 N CB 0.873 39.362 38.487 0.003 0.000 1.177 493 N HN -0.085 nan 8.380 nan 0.000 0.495 494 P HA 0.309 nan 4.420 nan 0.000 0.274 494 P C -0.465 176.686 177.300 -0.249 0.000 1.237 494 P CA -0.170 62.804 63.100 -0.210 0.000 0.793 494 P CB 0.940 32.483 31.700 -0.261 0.000 0.977 495 T N 1.685 116.003 114.554 -0.395 0.000 2.841 495 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 495 T C -0.242 174.230 174.700 -0.379 0.000 0.991 495 T CA 0.083 62.032 62.100 -0.253 0.000 0.966 495 T CB 0.736 69.539 68.868 -0.109 0.000 0.962 495 T HN 0.279 nan 8.240 nan 0.000 0.438 496 Y N 1.377 121.694 120.300 0.028 0.000 2.583 496 Y HA 0.249 4.799 4.550 -0.000 0.000 0.270 496 Y C 1.526 177.438 175.900 0.021 0.000 1.113 496 Y CA -0.488 57.630 58.100 0.030 0.000 1.307 496 Y CB 0.210 38.696 38.460 0.043 0.000 1.369 496 Y HN 0.511 nan 8.280 nan 0.000 0.506 497 N N 1.436 120.250 118.700 0.190 0.000 2.725 497 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 497 N C -1.199 174.370 175.510 0.099 0.000 1.103 497 N CA 1.137 54.252 53.050 0.108 0.000 0.707 497 N CB -1.377 37.147 38.487 0.061 0.000 1.043 497 N HN 0.581 nan 8.380 nan 0.000 0.553 498 E N 0.019 120.295 120.200 0.127 0.000 2.175 498 E HA 0.610 4.960 4.350 -0.000 0.000 0.278 498 E C -0.073 176.557 176.600 0.050 0.000 0.969 498 E CA -0.605 55.845 56.400 0.083 0.000 0.796 498 E CB 1.319 31.079 29.700 0.099 0.000 1.104 498 E HN 0.298 nan 8.360 nan 0.000 0.395 499 A N 4.323 127.160 122.820 0.028 0.000 2.289 499 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 499 A C -0.436 177.138 177.584 -0.016 0.000 1.208 499 A CA -0.524 51.523 52.037 0.017 0.000 0.845 499 A CB 0.192 19.200 19.000 0.013 0.000 1.125 499 A HN 0.575 nan 8.150 nan 0.000 0.517 500 L N 3.338 124.553 121.223 -0.014 0.000 2.307 500 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 500 L C -0.729 176.076 176.870 -0.109 0.000 1.023 500 L CA -0.847 53.942 54.840 -0.085 0.000 0.810 500 L CB 1.597 43.643 42.059 -0.022 0.000 1.231 500 L HN 0.437 nan 8.230 nan 0.000 0.423 501 V N 2.083 121.805 119.914 -0.319 0.000 2.680 501 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 501 V C -0.804 174.988 176.094 -0.505 0.000 1.052 501 V CA -0.651 61.516 62.300 -0.222 0.000 0.908 501 V CB 2.031 33.785 31.823 -0.115 0.000 1.001 501 V HN 0.416 nan 8.190 nan 0.000 0.431 502 F N 0.541 120.514 119.950 0.038 0.000 2.569 502 F HA 0.459 4.986 4.527 -0.000 0.000 0.312 502 F C -0.034 175.806 175.800 0.068 0.000 1.109 502 F CA -0.767 57.261 58.000 0.047 0.000 0.919 502 F CB 1.839 40.871 39.000 0.053 0.000 1.211 502 F HN 0.403 nan 8.300 nan 0.000 0.446 503 D N 3.021 123.550 120.400 0.215 0.000 2.325 503 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 503 D C -0.751 175.662 176.300 0.189 0.000 1.196 503 D CA 0.385 54.482 54.000 0.162 0.000 0.866 503 D CB 1.679 42.537 40.800 0.096 0.000 1.101 503 D HN 0.135 nan 8.370 nan 0.000 0.476 504 V N 2.106 122.152 119.914 0.221 0.000 2.567 504 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 504 V C 0.302 176.546 176.094 0.250 0.000 1.047 504 V CA -1.121 61.307 62.300 0.213 0.000 0.880 504 V CB 1.732 33.679 31.823 0.206 0.000 1.009 504 V HN 0.644 nan 8.190 nan 0.000 0.429 505 A N 6.544 129.462 122.820 0.163 0.000 2.466 505 A HA 0.483 4.803 4.320 -0.000 0.000 0.238 505 A C -1.446 176.264 177.584 0.210 0.000 1.074 505 A CA -0.604 51.526 52.037 0.155 0.000 0.774 505 A CB 0.031 19.087 19.000 0.093 0.000 1.015 505 A HN 0.689 nan 8.150 nan 0.000 0.498 506 P HA -0.126 nan 4.420 nan 0.000 0.219 506 P C 0.995 178.371 177.300 0.126 0.000 1.150 506 P CA 1.320 64.568 63.100 0.247 0.000 0.814 506 P CB 0.122 31.927 31.700 0.175 0.000 0.787 507 E N -0.902 119.351 120.200 0.089 0.000 2.485 507 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 507 E C 0.651 177.279 176.600 0.046 0.000 1.098 507 E CA 0.678 57.112 56.400 0.057 0.000 0.878 507 E CB -0.362 29.364 29.700 0.044 0.000 0.939 507 E HN 0.122 nan 8.360 nan 0.000 0.503 508 S N -0.502 115.229 115.700 0.052 0.000 2.692 508 S HA 0.050 4.520 4.470 -0.000 0.000 0.269 508 S C 1.768 176.391 174.600 0.038 0.000 1.080 508 S CA 0.379 58.600 58.200 0.036 0.000 1.058 508 S CB 0.369 63.593 63.200 0.040 0.000 0.982 508 S HN 0.235 nan 8.310 nan 0.000 0.534 509 V N 2.417 122.339 119.914 0.013 0.000 2.231 509 V HA -0.263 3.856 4.120 -0.000 0.000 0.250 509 V C 2.027 178.307 176.094 0.309 0.000 1.058 509 V CA 2.096 64.435 62.300 0.066 0.000 1.022 509 V CB -1.289 30.243 31.823 -0.484 0.000 0.640 509 V HN 0.440 nan 8.190 nan 0.000 0.445 510 E N 0.766 121.069 120.200 0.172 0.000 2.208 510 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 510 E C 1.897 178.526 176.600 0.049 0.000 1.014 510 E CA 1.743 58.248 56.400 0.175 0.000 0.819 510 E CB -0.364 29.383 29.700 0.079 0.000 0.735 510 E HN 0.706 nan 8.360 nan 0.000 0.469 511 N N 0.192 118.885 118.700 -0.012 0.000 2.236 511 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 511 N C -0.127 175.276 175.510 -0.178 0.000 1.114 511 N CA -0.024 52.971 53.050 -0.090 0.000 0.859 511 N CB 0.768 39.224 38.487 -0.053 0.000 0.982 511 N HN -0.084 nan 8.380 nan 0.000 0.493 512 V N -1.140 118.643 119.914 -0.219 0.000 3.302 512 V HA 0.910 5.030 4.120 -0.000 0.000 0.316 512 V C 0.430 176.050 176.094 -0.789 0.000 1.111 512 V CA 0.078 62.183 62.300 -0.325 0.000 1.029 512 V CB 1.419 33.158 31.823 -0.141 0.000 1.170 512 V HN 0.283 nan 8.190 nan 0.000 0.452 513 G N 0.810 109.195 108.800 -0.693 0.000 2.430 513 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 513 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 513 G C -1.838 172.749 174.900 -0.522 0.000 1.330 513 G CA -0.212 44.311 45.100 -0.962 0.000 0.813 513 G HN 1.369 nan 8.290 nan 0.000 0.487 514 L N -2.244 118.711 121.223 -0.447 0.000 2.434 514 L HA 0.913 5.253 4.340 -0.000 0.000 0.260 514 L C -0.535 176.174 176.870 -0.268 0.000 0.983 514 L CA -0.926 53.714 54.840 -0.334 0.000 0.820 514 L CB 2.289 44.142 42.059 -0.344 0.000 1.361 514 L HN 0.669 nan 8.230 nan 0.000 0.410 515 S N 3.688 119.253 115.700 -0.226 0.000 2.461 515 S HA 0.601 5.071 4.470 -0.000 0.000 0.322 515 S C -0.180 174.321 174.600 -0.166 0.000 1.063 515 S CA -0.742 57.354 58.200 -0.173 0.000 1.120 515 S CB 0.116 63.235 63.200 -0.135 0.000 0.968 515 S HN 0.485 nan 8.310 nan 0.000 0.467 516 I N 3.657 124.115 120.570 -0.186 0.000 2.472 516 I HA 0.634 4.804 4.170 -0.000 0.000 0.290 516 I C 0.451 176.501 176.117 -0.112 0.000 1.016 516 I CA -0.659 60.526 61.300 -0.190 0.000 1.348 516 I CB 0.653 38.465 38.000 -0.313 0.000 1.417 516 I HN 0.733 nan 8.210 nan 0.000 0.521 517 A N 5.931 128.682 122.820 -0.114 0.000 2.429 517 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 517 A C -0.828 176.669 177.584 -0.145 0.000 1.043 517 A CA -0.513 51.467 52.037 -0.096 0.000 0.722 517 A CB 1.167 20.113 19.000 -0.091 0.000 1.243 517 A HN 0.381 nan 8.150 nan 0.000 0.415 518 V N 2.646 122.503 119.914 -0.096 0.000 2.555 518 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 518 V C 0.039 176.031 176.094 -0.170 0.000 1.044 518 V CA 0.041 62.270 62.300 -0.119 0.000 1.026 518 V CB 1.083 32.910 31.823 0.007 0.000 0.981 518 V HN 0.632 nan 8.190 nan 0.000 0.480 519 V N 3.629 123.338 119.914 -0.340 0.000 2.588 519 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 519 V C -0.424 175.615 176.094 -0.092 0.000 1.042 519 V CA -0.907 61.200 62.300 -0.321 0.000 0.877 519 V CB 2.099 33.532 31.823 -0.650 0.000 0.996 519 V HN 0.920 nan 8.190 nan 0.000 0.425 520 D N 2.570 123.016 120.400 0.076 0.000 2.343 520 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 520 D C -0.399 176.091 176.300 0.317 0.000 1.187 520 D CA 0.033 54.155 54.000 0.203 0.000 0.875 520 D CB 0.550 41.438 40.800 0.146 0.000 1.136 520 D HN 0.500 nan 8.370 nan 0.000 0.469 521 Y N 3.205 123.693 120.300 0.313 0.000 2.426 521 Y HA 0.183 4.732 4.550 -0.000 0.000 0.344 521 Y C 0.345 176.340 175.900 0.158 0.000 1.256 521 Y CA 0.631 58.882 58.100 0.251 0.000 1.451 521 Y CB 1.082 39.631 38.460 0.149 0.000 1.342 521 Y HN 0.504 nan 8.280 nan 0.000 0.600 522 D N 0.339 120.409 120.400 -0.551 0.000 2.119 522 D HA 0.128 4.768 4.640 -0.000 0.000 0.311 522 D C -1.050 175.005 176.300 -0.408 0.000 1.155 522 D CA 1.385 55.239 54.000 -0.243 0.000 1.036 522 D CB 0.349 41.093 40.800 -0.094 0.000 1.855 522 D HN 0.723 nan 8.370 nan 0.000 0.523 523 C N -1.658 117.190 119.300 -0.754 0.000 3.037 523 C HA 0.336 4.796 4.460 -0.000 0.000 0.335 523 C C 1.206 176.062 174.990 -0.223 0.000 1.333 523 C CA -1.214 57.587 59.018 -0.362 0.000 1.211 523 C CB -0.298 27.431 27.740 -0.018 0.000 1.377 523 C HN 0.229 nan 8.230 nan 0.000 0.451 524 I N 0.804 121.371 120.570 -0.004 0.000 4.471 524 I HA -0.211 3.959 4.170 -0.000 0.000 0.081 524 I C 1.785 177.870 176.117 -0.053 0.000 0.621 524 I CA 3.435 64.744 61.300 0.016 0.000 0.819 524 I CB -1.266 36.768 38.000 0.056 0.000 0.735 524 I HN 1.729 nan 8.210 nan 0.000 0.186 525 G N -2.818 105.912 108.800 -0.117 0.000 5.364 525 G HA2 0.293 4.253 3.960 -0.000 0.000 0.220 525 G HA3 0.293 4.253 3.960 -0.000 0.000 0.220 525 G C -0.039 174.679 174.900 -0.304 0.000 0.838 525 G CA -0.094 44.889 45.100 -0.194 0.000 0.727 525 G HN 0.525 nan 8.290 nan 0.000 0.303 526 H N 0.900 119.900 119.070 -0.118 0.000 2.488 526 H HA 0.246 4.801 4.556 -0.000 0.000 0.294 526 H C 0.441 175.710 175.328 -0.098 0.000 1.088 526 H CA -0.661 55.333 56.048 -0.090 0.000 1.086 526 H CB 0.269 29.982 29.762 -0.081 0.000 1.569 526 H HN 0.119 nan 8.280 nan 0.000 0.548 527 N N 2.630 121.310 118.700 -0.033 0.000 2.458 527 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 527 N C 0.081 175.624 175.510 0.055 0.000 1.219 527 N CA 0.345 53.403 53.050 0.012 0.000 0.902 527 N CB 0.761 39.320 38.487 0.120 0.000 1.076 527 N HN 0.604 nan 8.380 nan 0.000 0.455 528 E N -0.122 120.115 120.200 0.062 0.000 2.171 528 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 528 E C -0.693 175.929 176.600 0.036 0.000 0.916 528 E CA -0.973 55.455 56.400 0.047 0.000 0.774 528 E CB 1.267 30.994 29.700 0.044 0.000 1.128 528 E HN 0.056 nan 8.360 nan 0.000 0.403 529 V N 4.639 124.562 119.914 0.014 0.000 2.637 529 V HA -0.014 4.106 4.120 -0.000 0.000 0.296 529 V C 1.285 177.381 176.094 0.004 0.000 1.046 529 V CA 0.261 62.554 62.300 -0.011 0.000 1.066 529 V CB 0.565 32.377 31.823 -0.019 0.000 0.968 529 V HN 0.792 nan 8.190 nan 0.000 0.483 530 I N 2.339 122.909 120.570 -0.000 0.000 2.512 530 I HA 0.332 4.502 4.170 -0.000 0.000 0.247 530 I C 1.145 177.277 176.117 0.025 0.000 1.094 530 I CA 1.146 62.461 61.300 0.024 0.000 1.427 530 I CB 0.096 38.120 38.000 0.041 0.000 1.149 530 I HN 0.759 nan 8.210 nan 0.000 0.438 531 G N -0.236 108.574 108.800 0.017 0.000 2.623 531 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 531 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 531 G C -1.695 173.214 174.900 0.016 0.000 1.437 531 G CA -0.297 44.820 45.100 0.029 0.000 0.798 531 G HN -0.148 nan 8.290 nan 0.000 0.488 532 V N -1.202 118.728 119.914 0.026 0.000 3.160 532 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 532 V C -0.168 175.948 176.094 0.037 0.000 1.181 532 V CA -0.603 61.703 62.300 0.010 0.000 1.047 532 V CB 1.662 33.478 31.823 -0.012 0.000 1.068 532 V HN 1.760 nan 8.190 nan 0.000 0.441 533 C N 1.197 120.506 119.300 0.016 0.000 3.006 533 C HA 0.873 5.333 4.460 -0.000 0.000 0.359 533 C C -0.853 174.108 174.990 -0.049 0.000 1.103 533 C CA -0.871 58.161 59.018 0.023 0.000 1.286 533 C CB 1.440 29.244 27.740 0.106 0.000 1.694 533 C HN 0.907 nan 8.230 nan 0.000 0.511 534 R N 0.833 121.296 120.500 -0.061 0.000 2.532 534 R HA 0.901 5.241 4.340 -0.000 0.000 0.272 534 R C -0.859 175.360 176.300 -0.135 0.000 1.032 534 R CA -0.590 55.445 56.100 -0.109 0.000 1.089 534 R CB 1.511 31.754 30.300 -0.095 0.000 1.098 534 R HN 0.946 nan 8.270 nan 0.000 0.526 535 V N 1.743 121.558 119.914 -0.166 0.000 2.789 535 V HA 0.763 4.883 4.120 -0.000 0.000 0.300 535 V C -0.770 175.114 176.094 -0.350 0.000 1.184 535 V CA 0.673 62.901 62.300 -0.118 0.000 0.930 535 V CB 1.561 33.409 31.823 0.041 0.000 1.041 535 V HN 0.921 nan 8.190 nan 0.000 0.430 536 G N 6.584 115.171 108.800 -0.355 0.000 2.353 536 G HA2 0.207 4.166 3.960 -0.000 0.000 0.424 536 G HA3 0.207 4.166 3.960 -0.000 0.000 0.424 536 G C -3.554 171.125 174.900 -0.368 0.000 1.320 536 G CA -0.315 44.299 45.100 -0.810 0.000 0.995 536 G HN 0.699 nan 8.290 nan 0.000 0.580 537 P HA 0.469 nan 4.420 nan 0.000 0.274 537 P C 0.275 177.456 177.300 -0.199 0.000 1.260 537 P CA 0.403 63.391 63.100 -0.187 0.000 0.793 537 P CB 0.443 32.047 31.700 -0.160 0.000 1.048 538 E N -2.602 117.522 120.200 -0.126 0.000 2.722 538 E HA -0.204 4.146 4.350 -0.000 0.000 0.265 538 E C -0.813 175.718 176.600 -0.114 0.000 1.081 538 E CA 0.817 57.148 56.400 -0.114 0.000 0.781 538 E CB -1.782 27.837 29.700 -0.135 0.000 1.372 538 E HN 0.528 nan 8.360 nan 0.000 0.423 539 A N -0.437 122.323 122.820 -0.100 0.000 2.304 539 A HA 0.811 5.131 4.320 -0.000 0.000 0.323 539 A C 1.427 178.989 177.584 -0.036 0.000 1.195 539 A CA 0.131 52.120 52.037 -0.080 0.000 0.826 539 A CB 1.140 20.088 19.000 -0.086 0.000 1.184 539 A HN 0.455 nan 8.150 nan 0.000 0.496 540 A N 1.887 124.691 122.820 -0.026 0.000 1.859 540 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 540 A C 1.111 178.705 177.584 0.016 0.000 1.209 540 A CA 1.933 53.967 52.037 -0.005 0.000 0.639 540 A CB -0.598 18.402 19.000 0.000 0.000 0.835 540 A HN 0.786 nan 8.150 nan 0.000 0.450 541 D N -0.719 119.704 120.400 0.038 0.000 2.348 541 D HA 0.263 4.903 4.640 -0.000 0.000 0.253 541 D C -1.643 174.706 176.300 0.083 0.000 1.161 541 D CA -2.045 51.999 54.000 0.074 0.000 0.876 541 D CB 1.142 42.016 40.800 0.122 0.000 1.160 541 D HN -0.047 nan 8.370 nan 0.000 0.459 542 P HA -0.208 nan 4.420 nan 0.000 0.216 542 P C 1.123 178.492 177.300 0.115 0.000 1.157 542 P CA 1.428 64.574 63.100 0.076 0.000 0.880 542 P CB 0.018 31.757 31.700 0.065 0.000 0.791 543 H N -0.496 118.600 119.070 0.042 0.000 2.426 543 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 543 H C 1.989 177.410 175.328 0.155 0.000 1.107 543 H CA 2.065 58.135 56.048 0.038 0.000 1.298 543 H CB -0.919 28.853 29.762 0.017 0.000 1.377 543 H HN 0.047 nan 8.280 nan 0.000 0.519 544 G N 0.350 109.226 108.800 0.127 0.000 2.402 544 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 544 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 544 G C 1.661 176.613 174.900 0.086 0.000 1.162 544 G CA 0.770 45.926 45.100 0.093 0.000 0.777 544 G HN 0.591 nan 8.290 nan 0.000 0.539 545 R N 0.881 121.420 120.500 0.066 0.000 2.246 545 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 545 R C 2.113 178.483 176.300 0.118 0.000 0.984 545 R CA 1.137 57.285 56.100 0.081 0.000 1.015 545 R CB -0.392 29.926 30.300 0.030 0.000 0.930 545 R HN 0.575 nan 8.270 nan 0.000 0.475 546 E N 1.275 121.524 120.200 0.081 0.000 2.204 546 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 546 E C 1.735 178.399 176.600 0.107 0.000 0.989 546 E CA 1.065 57.507 56.400 0.070 0.000 0.824 546 E CB -0.413 29.309 29.700 0.036 0.000 0.756 546 E HN 0.648 nan 8.360 nan 0.000 0.477 547 H N -1.373 117.675 119.070 -0.036 0.000 2.395 547 H HA -0.097 4.458 4.556 -0.000 0.000 0.299 547 H C 1.296 176.715 175.328 0.151 0.000 1.070 547 H CA 0.991 57.049 56.048 0.016 0.000 1.356 547 H CB -0.049 29.724 29.762 0.018 0.000 1.401 547 H HN 0.303 nan 8.280 nan 0.000 0.524 548 W N 1.067 122.346 121.300 -0.035 0.000 2.518 548 W HA 0.051 4.711 4.660 -0.000 0.000 0.273 548 W C 2.623 179.113 176.519 -0.047 0.000 1.247 548 W CA 1.581 58.862 57.345 -0.105 0.000 1.288 548 W CB -0.144 29.248 29.460 -0.114 0.000 1.107 548 W HN 0.278 nan 8.180 nan 0.000 0.586 549 A N 0.579 123.514 122.820 0.193 0.000 1.902 549 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 549 A C 1.799 179.412 177.584 0.049 0.000 1.181 549 A CA 1.921 54.028 52.037 0.115 0.000 0.623 549 A CB -0.891 18.172 19.000 0.104 0.000 0.818 549 A HN 0.531 nan 8.150 nan 0.000 0.443 550 E N -0.866 119.376 120.200 0.070 0.000 2.489 550 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 550 E C 1.755 178.368 176.600 0.022 0.000 1.057 550 E CA 0.410 56.849 56.400 0.065 0.000 0.866 550 E CB -0.247 29.529 29.700 0.127 0.000 0.916 550 E HN 0.653 nan 8.360 nan 0.000 0.500 551 M N 0.885 120.443 119.600 -0.071 0.000 2.098 551 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 551 M C 0.228 176.430 176.300 -0.165 0.000 1.072 551 M CA 0.870 56.063 55.300 -0.177 0.000 1.133 551 M CB 0.185 32.511 32.600 -0.457 0.000 1.344 551 M HN 0.086 nan 8.290 nan 0.000 0.414 552 L N 0.731 121.822 121.223 -0.221 0.000 2.476 552 L HA 0.173 4.513 4.340 -0.000 0.000 0.264 552 L C 1.474 178.322 176.870 -0.037 0.000 1.224 552 L CA 1.047 55.821 54.840 -0.110 0.000 0.821 552 L CB -0.537 41.450 42.059 -0.120 0.000 1.101 552 L HN 0.617 nan 8.230 nan 0.000 0.488 553 A N 1.425 124.242 122.820 -0.006 0.000 3.829 553 A HA -0.262 4.058 4.320 -0.000 0.000 0.264 553 A C 0.614 178.202 177.584 0.007 0.000 0.998 553 A CA 1.407 53.448 52.037 0.006 0.000 1.270 553 A CB -2.048 16.958 19.000 0.011 0.000 1.063 553 A HN 0.781 nan 8.150 nan 0.000 0.879 554 N N -0.922 117.779 118.700 0.002 0.000 2.687 554 N HA 0.427 5.167 4.740 -0.000 0.000 0.275 554 N C -2.257 173.252 175.510 -0.002 0.000 1.789 554 N CA -0.796 52.255 53.050 0.003 0.000 0.806 554 N CB 1.169 39.661 38.487 0.009 0.000 1.256 554 N HN 0.181 nan 8.380 nan 0.000 0.500 555 P HA -0.249 nan 4.420 nan 0.000 0.208 555 P C 0.250 177.535 177.300 -0.026 0.000 0.999 555 P CA 1.650 64.747 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 -0.507 119.972 120.500 -0.034 0.000 2.547 556 R HA 0.152 4.491 4.340 -0.000 0.000 0.258 556 R C 0.766 177.054 176.300 -0.020 0.000 1.115 556 R CA -0.009 56.067 56.100 -0.039 0.000 1.152 556 R CB -0.350 29.923 30.300 -0.045 0.000 1.221 556 R HN 0.264 nan 8.270 nan 0.000 0.539 557 K N 2.353 122.747 120.400 -0.011 0.000 2.307 557 K HA 0.293 4.613 4.320 -0.000 0.000 0.263 557 K C -2.509 174.095 176.600 0.006 0.000 0.973 557 K CA -2.224 54.062 56.287 -0.002 0.000 0.846 557 K CB 1.574 34.074 32.500 0.000 0.000 1.100 557 K HN -0.161 nan 8.250 nan 0.000 0.438 558 P HA -0.000 nan 4.420 nan 0.000 0.276 558 P C -0.454 176.865 177.300 0.032 0.000 1.235 558 P CA -0.418 62.700 63.100 0.029 0.000 0.772 558 P CB 1.035 32.752 31.700 0.027 0.000 0.871 559 V N 0.834 120.792 119.914 0.074 0.000 2.347 559 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 559 V C 0.043 176.184 176.094 0.079 0.000 1.021 559 V CA -0.899 61.445 62.300 0.074 0.000 0.847 559 V CB 1.238 33.164 31.823 0.170 0.000 0.990 559 V HN 0.492 nan 8.190 nan 0.000 0.444 560 E N 4.064 124.178 120.200 -0.144 0.000 2.301 560 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 560 E C -1.077 175.171 176.600 -0.587 0.000 1.030 560 E CA -0.516 55.731 56.400 -0.254 0.000 0.852 560 E CB 0.681 30.250 29.700 -0.218 0.000 1.060 560 E HN 0.923 nan 8.360 nan 0.000 0.401 561 H N 2.330 121.077 119.070 -0.537 0.000 3.112 561 H HA 0.111 4.667 4.556 -0.000 0.000 0.347 561 H C -1.473 173.417 175.328 -0.731 0.000 1.188 561 H CA -0.713 54.938 56.048 -0.662 0.000 1.240 561 H CB 0.402 29.467 29.762 -1.162 0.000 1.920 561 H HN 0.588 nan 8.280 nan 0.000 0.535 562 W N 2.437 123.581 121.300 -0.261 0.000 2.313 562 W HA 0.387 5.047 4.660 -0.000 0.000 0.328 562 W C 0.441 176.758 176.519 -0.337 0.000 1.197 562 W CA 0.135 57.344 57.345 -0.226 0.000 1.235 562 W CB 0.758 30.154 29.460 -0.107 0.000 1.158 562 W HN 0.378 nan 8.180 nan 0.000 0.578 563 H N 1.256 120.509 119.070 0.306 0.000 2.851 563 H HA 0.152 4.708 4.556 -0.000 0.000 0.372 563 H C -1.036 174.455 175.328 0.271 0.000 1.158 563 H CA -1.052 55.166 56.048 0.282 0.000 1.159 563 H CB 2.137 32.042 29.762 0.238 0.000 1.757 563 H HN 0.230 nan 8.280 nan 0.000 0.546 564 Q N 2.262 122.262 119.800 0.332 0.000 2.288 564 Q HA 0.267 4.607 4.340 -0.000 0.000 0.258 564 Q C -0.883 175.242 176.000 0.207 0.000 0.957 564 Q CA -0.399 55.536 55.803 0.220 0.000 0.919 564 Q CB 0.339 29.160 28.738 0.139 0.000 1.185 564 Q HN 0.469 nan 8.270 nan 0.000 0.408 565 L N 4.484 125.817 121.223 0.184 0.000 2.410 565 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 565 L C -0.511 176.418 176.870 0.099 0.000 1.152 565 L CA -0.507 54.417 54.840 0.139 0.000 0.855 565 L CB 0.549 42.685 42.059 0.130 0.000 1.129 565 L HN 0.478 nan 8.230 nan 0.000 0.463 566 V N 1.699 121.659 119.914 0.076 0.000 3.001 566 V HA 0.306 4.426 4.120 -0.000 0.000 0.314 566 V C -0.041 176.076 176.094 0.039 0.000 1.099 566 V CA -1.165 61.169 62.300 0.057 0.000 0.989 566 V CB 2.065 33.920 31.823 0.054 0.000 1.040 566 V HN 0.569 nan 8.190 nan 0.000 0.434 567 E N 1.408 121.628 120.200 0.033 0.000 2.502 567 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 567 E C 0.944 177.553 176.600 0.015 0.000 0.974 567 E CA 0.318 56.731 56.400 0.023 0.000 0.936 567 E CB 0.966 30.679 29.700 0.022 0.000 0.926 567 E HN 0.828 nan 8.360 nan 0.000 0.459 568 E N 3.222 123.427 120.200 0.008 0.000 2.171 568 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 568 E C 0.441 177.040 176.600 -0.002 0.000 0.997 568 E CA 1.447 57.846 56.400 -0.001 0.000 0.810 568 E CB 0.202 29.900 29.700 -0.004 0.000 0.738 568 E HN 0.056 nan 8.360 nan 0.000 0.467 569 K N 0.486 120.888 120.400 0.002 0.000 3.226 569 K HA 0.087 4.407 4.320 -0.000 0.000 0.268 569 K C 0.171 176.772 176.600 0.002 0.000 1.217 569 K CA 0.716 57.004 56.287 0.001 0.000 1.242 569 K CB -0.255 32.247 32.500 0.003 0.000 1.389 569 K HN 0.341 nan 8.250 nan 0.000 0.406 570 T N -3.222 111.332 114.554 0.001 0.000 3.192 570 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 570 T C 0.329 175.026 174.700 -0.005 0.000 0.947 570 T CA -0.447 61.654 62.100 0.002 0.000 0.916 570 T CB 0.298 69.172 68.868 0.010 0.000 1.169 570 T HN -0.102 nan 8.240 nan 0.000 0.540 571 L N 1.190 122.406 121.223 -0.012 0.000 2.301 571 L HA 0.910 5.250 4.340 -0.000 0.000 0.249 571 L C -0.620 176.235 176.870 -0.025 0.000 1.069 571 L CA -0.919 53.908 54.840 -0.022 0.000 0.865 571 L CB 0.861 42.902 42.059 -0.030 0.000 1.467 571 L HN 0.409 nan 8.230 nan 0.000 0.419 572 S N -1.203 114.477 115.700 -0.033 0.000 2.481 572 S HA 0.480 4.950 4.470 -0.000 0.000 0.262 572 S C -0.761 173.814 174.600 -0.041 0.000 1.061 572 S CA -0.587 57.594 58.200 -0.033 0.000 1.039 572 S CB 0.916 64.101 63.200 -0.025 0.000 1.170 572 S HN 0.444 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 4.470 4.470 -0.000 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 -0.059 0.000 0.593 573 S HN 0.000 nan 8.310 nan 0.000 0.517