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 2h0b_1_D DATA FIRST_RESID 279 DATA SEQUENCE KEEYIATFKG SEYFCYDLSQ NPIQSSSDEI TLSFKTLQRN GLXLHTGKSA DATA SEQUENCE DYVNLALKNG AVSLVINLGS GAFEALVEPV NGKFNDNAWH DVKVTRNLRQ DATA SEQUENCE XXXXXXXXXX XXXXXVTISV DGILTTTGYT QEDYTXLGSD DFFYVGGSPS DATA SEQUENCE TADLPGSPVS NNFXGCLKEV VYKNNDVRLE LSRLAKQGDP KXKIHGV 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 279 K HA 0.000 nan 4.320 nan 0.000 0.191 279 K C 0.000 176.519 176.600 -0.135 0.000 0.988 279 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 279 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 280 E N 2.154 122.253 120.200 -0.168 0.000 2.265 280 E HA 0.205 4.554 4.350 -0.002 0.000 0.272 280 E C -0.476 175.826 176.600 -0.496 0.000 1.067 280 E CA -0.041 56.166 56.400 -0.322 0.000 0.900 280 E CB 0.358 29.859 29.700 -0.331 0.000 1.017 280 E HN 0.519 nan 8.360 nan 0.000 0.431 281 E N 3.167 123.081 120.200 -0.477 0.000 2.250 281 E HA 0.206 4.555 4.350 -0.002 0.000 0.269 281 E C -1.112 175.108 176.600 -0.633 0.000 1.018 281 E CA -0.791 55.342 56.400 -0.444 0.000 0.873 281 E CB 1.041 30.575 29.700 -0.276 0.000 1.134 281 E HN 0.502 nan 8.360 nan 0.000 0.403 282 Y N 1.128 121.403 120.300 -0.042 0.000 2.555 282 Y HA 0.359 4.909 4.550 -0.001 0.000 0.326 282 Y C -0.275 175.658 175.900 0.054 0.000 0.984 282 Y CA -0.476 57.626 58.100 0.003 0.000 1.298 282 Y CB 0.428 38.886 38.460 -0.003 0.000 1.094 282 Y HN 0.217 nan 8.280 nan 0.000 0.500 283 I N 3.008 123.676 120.570 0.163 0.000 2.359 283 I HA 0.721 4.890 4.170 -0.002 0.000 0.294 283 I C 0.063 176.349 176.117 0.281 0.000 0.987 283 I CA -0.671 60.770 61.300 0.235 0.000 1.225 283 I CB 1.414 39.545 38.000 0.219 0.000 1.366 283 I HN 0.594 nan 8.210 nan 0.000 0.466 284 A N 4.181 127.221 122.820 0.367 0.000 2.380 284 A HA 0.839 5.158 4.320 -0.002 0.000 0.315 284 A C -0.491 177.188 177.584 0.157 0.000 1.101 284 A CA -0.503 51.672 52.037 0.230 0.000 0.771 284 A CB 1.515 20.702 19.000 0.313 0.000 1.287 284 A HN 0.600 nan 8.150 nan 0.000 0.436 285 T N 1.512 116.022 114.554 -0.074 0.000 2.797 285 T HA 0.638 4.987 4.350 -0.002 0.000 0.279 285 T C -1.234 173.311 174.700 -0.260 0.000 0.991 285 T CA 0.215 62.322 62.100 0.011 0.000 0.979 285 T CB 0.178 69.078 68.868 0.054 0.000 0.943 285 T HN 0.326 nan 8.240 nan 0.000 0.444 286 F N 1.786 121.819 119.950 0.138 0.000 2.507 286 F HA 0.473 4.999 4.527 -0.002 0.000 0.325 286 F C 1.126 176.964 175.800 0.063 0.000 1.116 286 F CA -0.960 57.103 58.000 0.105 0.000 0.930 286 F CB 1.897 40.999 39.000 0.170 0.000 1.146 286 F HN 0.426 nan 8.300 nan 0.000 0.447 287 K N 1.081 121.586 120.400 0.174 0.000 2.374 287 K HA 0.413 4.732 4.320 -0.002 0.000 0.202 287 K C 1.120 177.767 176.600 0.079 0.000 1.040 287 K CA 0.381 56.723 56.287 0.092 0.000 1.085 287 K CB 1.096 33.628 32.500 0.054 0.000 0.873 287 K HN 0.983 nan 8.250 nan 0.000 0.539 288 G N 0.798 109.673 108.800 0.125 0.000 2.545 288 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.195 288 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.195 288 G C 0.933 175.904 174.900 0.119 0.000 1.009 288 G CA 0.370 45.525 45.100 0.092 0.000 0.703 288 G HN 0.264 nan 8.290 nan 0.000 0.479 289 S N 0.650 116.433 115.700 0.137 0.000 2.502 289 S HA 0.308 4.777 4.470 -0.002 0.000 0.215 289 S C 0.666 175.404 174.600 0.230 0.000 1.009 289 S CA 0.896 59.190 58.200 0.155 0.000 0.908 289 S CB 0.107 63.368 63.200 0.103 0.000 0.801 289 S HN 0.723 nan 8.310 nan 0.000 0.505 290 E N 1.188 121.533 120.200 0.242 0.000 2.242 290 E HA 0.490 4.839 4.350 -0.002 0.000 0.275 290 E C -0.791 176.077 176.600 0.447 0.000 1.002 290 E CA -0.827 55.705 56.400 0.220 0.000 0.841 290 E CB 0.881 30.620 29.700 0.066 0.000 1.109 290 E HN 0.638 nan 8.360 nan 0.000 0.394 291 Y N -1.535 118.920 120.300 0.259 0.000 2.641 291 Y HA 0.593 5.142 4.550 -0.002 0.000 0.333 291 Y C -1.572 174.551 175.900 0.371 0.000 1.174 291 Y CA -1.581 56.663 58.100 0.240 0.000 1.057 291 Y CB 0.878 39.443 38.460 0.176 0.000 1.322 291 Y HN 0.362 nan 8.280 nan 0.000 0.457 292 F N 1.055 121.358 119.950 0.588 0.000 2.425 292 F HA 0.619 5.146 4.527 0.000 0.000 0.331 292 F C -0.058 176.099 175.800 0.595 0.000 1.085 292 F CA -1.097 57.161 58.000 0.430 0.000 1.028 292 F CB 1.700 40.909 39.000 0.350 0.000 1.177 292 F HN 0.726 nan 8.300 nan 0.000 0.487 293 C N 4.517 124.235 119.300 0.698 0.000 2.383 293 C HA 0.445 4.903 4.460 -0.002 0.000 0.330 293 C C -1.170 174.039 174.990 0.365 0.000 1.168 293 C CA -0.806 58.559 59.018 0.577 0.000 1.374 293 C CB -0.578 27.587 27.740 0.709 0.000 2.014 293 C HN 0.778 nan 8.230 nan 0.000 0.439 294 Y N 4.527 124.933 120.300 0.177 0.000 2.335 294 Y HA 0.411 4.960 4.550 -0.003 0.000 0.339 294 Y C 0.315 176.252 175.900 0.061 0.000 0.987 294 Y CA 0.136 58.298 58.100 0.104 0.000 1.140 294 Y CB 0.579 39.091 38.460 0.086 0.000 1.173 294 Y HN 0.748 nan 8.280 nan 0.000 0.486 295 D N 6.107 126.262 120.400 -0.409 0.000 2.352 295 D HA 0.090 4.729 4.640 -0.002 0.000 0.245 295 D C 0.321 176.451 176.300 -0.284 0.000 1.224 295 D CA 0.372 54.209 54.000 -0.272 0.000 0.879 295 D CB 0.638 41.297 40.800 -0.236 0.000 1.057 295 D HN 0.793 nan 8.370 nan 0.000 0.491 296 L N 2.669 123.860 121.223 -0.053 0.000 2.558 296 L HA -0.044 4.295 4.340 -0.002 0.000 0.225 296 L C 2.382 179.255 176.870 0.004 0.000 1.128 296 L CA 0.214 55.077 54.840 0.039 0.000 0.868 296 L CB -0.253 41.856 42.059 0.083 0.000 1.006 296 L HN 0.365 nan 8.230 nan 0.000 0.454 297 S N -0.257 115.427 115.700 -0.027 0.000 2.402 297 S HA -0.239 4.230 4.470 -0.002 0.000 0.233 297 S C 1.784 176.379 174.600 -0.008 0.000 1.030 297 S CA 1.018 59.209 58.200 -0.015 0.000 1.003 297 S CB -0.238 62.950 63.200 -0.020 0.000 0.813 297 S HN 0.463 nan 8.310 nan 0.000 0.477 298 Q N 1.258 121.049 119.800 -0.015 0.000 2.424 298 Q HA 0.280 4.619 4.340 -0.002 0.000 0.204 298 Q C -0.241 175.769 176.000 0.015 0.000 0.933 298 Q CA 0.426 56.226 55.803 -0.005 0.000 0.929 298 Q CB -0.316 28.413 28.738 -0.017 0.000 1.037 298 Q HN 0.774 nan 8.270 nan 0.000 0.511 299 N N 0.482 119.201 118.700 0.032 0.000 2.824 299 N HA 0.189 4.928 4.740 -0.002 0.000 0.224 299 N C -2.891 172.659 175.510 0.067 0.000 1.418 299 N CA -0.752 52.330 53.050 0.054 0.000 0.743 299 N CB 1.581 40.113 38.487 0.076 0.000 1.395 299 N HN -0.091 nan 8.380 nan 0.000 0.548 300 P HA 0.096 nan 4.420 nan 0.000 0.269 300 P C -0.102 177.229 177.300 0.051 0.000 1.215 300 P CA -0.053 63.070 63.100 0.039 0.000 0.780 300 P CB 0.964 32.677 31.700 0.021 0.000 0.898 301 I N 2.181 122.773 120.570 0.036 0.000 2.533 301 I HA 0.055 4.224 4.170 -0.002 0.000 0.284 301 I C 0.863 177.005 176.117 0.041 0.000 1.109 301 I CA 0.758 62.087 61.300 0.048 0.000 1.412 301 I CB 0.003 37.985 38.000 -0.031 0.000 1.396 301 I HN 0.317 nan 8.210 nan 0.000 0.543 302 Q N 5.861 125.699 119.800 0.063 0.000 2.786 302 Q HA 0.333 4.672 4.340 -0.002 0.000 0.240 302 Q C -1.447 174.587 176.000 0.057 0.000 0.928 302 Q CA -0.404 55.425 55.803 0.043 0.000 0.721 302 Q CB 1.231 29.986 28.738 0.027 0.000 1.318 302 Q HN 0.791 nan 8.270 nan 0.000 0.474 303 S N -0.105 115.636 115.700 0.069 0.000 2.548 303 S HA 0.469 4.938 4.470 -0.002 0.000 0.286 303 S C 0.421 175.050 174.600 0.048 0.000 1.098 303 S CA -0.342 57.901 58.200 0.072 0.000 0.930 303 S CB 1.747 65.023 63.200 0.127 0.000 1.070 303 S HN 0.475 nan 8.310 nan 0.000 0.480 304 S N 0.205 115.922 115.700 0.029 0.000 2.535 304 S HA 0.358 4.827 4.470 -0.002 0.000 0.214 304 S C 0.480 175.085 174.600 0.009 0.000 0.980 304 S CA 0.228 58.438 58.200 0.017 0.000 0.907 304 S CB -0.509 62.696 63.200 0.008 0.000 0.790 304 S HN 1.590 nan 8.310 nan 0.000 0.510 305 S N 0.969 116.674 115.700 0.009 0.000 2.562 305 S HA 0.664 5.133 4.470 -0.002 0.000 0.274 305 S C -2.147 172.438 174.600 -0.024 0.000 1.160 305 S CA -0.847 57.345 58.200 -0.013 0.000 0.933 305 S CB 1.692 64.877 63.200 -0.025 0.000 1.100 305 S HN 0.343 nan 8.310 nan 0.000 0.468 306 D N 0.197 120.572 120.400 -0.041 0.000 2.643 306 D HA 0.670 5.309 4.640 -0.002 0.000 0.283 306 D C -1.187 175.036 176.300 -0.129 0.000 1.242 306 D CA -0.521 53.406 54.000 -0.121 0.000 0.863 306 D CB 1.004 41.749 40.800 -0.092 0.000 1.382 306 D HN 0.678 nan 8.370 nan 0.000 0.444 307 E N -0.095 119.965 120.200 -0.234 0.000 2.308 307 E HA 0.601 4.950 4.350 -0.002 0.000 0.275 307 E C -1.413 175.106 176.600 -0.134 0.000 0.890 307 E CA -0.772 55.543 56.400 -0.141 0.000 0.754 307 E CB 1.715 31.337 29.700 -0.129 0.000 1.207 307 E HN 0.484 nan 8.360 nan 0.000 0.426 308 I N 3.110 123.677 120.570 -0.005 0.000 2.498 308 I HA 0.368 4.537 4.170 -0.002 0.000 0.290 308 I C -0.493 175.648 176.117 0.039 0.000 1.032 308 I CA -0.641 60.696 61.300 0.061 0.000 1.073 308 I CB 2.168 40.277 38.000 0.181 0.000 1.251 308 I HN 0.529 nan 8.210 nan 0.000 0.426 309 T N 4.390 118.959 114.554 0.026 0.000 2.900 309 T HA 0.892 5.241 4.350 -0.002 0.000 0.295 309 T C -0.785 173.939 174.700 0.040 0.000 1.044 309 T CA -0.728 61.388 62.100 0.027 0.000 0.995 309 T CB 2.195 71.064 68.868 0.002 0.000 1.072 309 T HN 0.474 nan 8.240 nan 0.000 0.473 310 L N -1.689 119.571 121.223 0.062 0.000 2.838 310 L HA 0.923 5.262 4.340 -0.002 0.000 0.266 310 L C -1.058 175.881 176.870 0.115 0.000 1.040 310 L CA -1.023 53.867 54.840 0.084 0.000 0.906 310 L CB 1.294 43.413 42.059 0.100 0.000 1.501 310 L HN 0.673 nan 8.230 nan 0.000 0.407 311 S N 0.659 116.443 115.700 0.139 0.000 2.513 311 S HA 0.901 5.369 4.470 -0.002 0.000 0.299 311 S C -0.982 173.922 174.600 0.505 0.000 1.087 311 S CA -0.423 57.902 58.200 0.208 0.000 1.012 311 S CB 1.207 64.420 63.200 0.021 0.000 1.044 311 S HN 0.751 nan 8.310 nan 0.000 0.485 312 F N 0.444 120.665 119.950 0.451 0.000 2.579 312 F HA 0.867 5.393 4.527 -0.002 0.000 0.324 312 F C -0.638 175.315 175.800 0.256 0.000 1.058 312 F CA -1.079 57.156 58.000 0.391 0.000 0.944 312 F CB 1.366 40.458 39.000 0.154 0.000 1.245 312 F HN 0.459 nan 8.300 nan 0.000 0.477 313 K N 1.610 122.128 120.400 0.197 0.000 2.535 313 K HA 0.607 4.926 4.320 -0.002 0.000 0.250 313 K C -1.714 174.948 176.600 0.104 0.000 0.948 313 K CA -0.328 55.843 56.287 -0.193 0.000 0.796 313 K CB 2.141 33.942 32.500 -1.165 0.000 1.216 313 K HN 1.072 nan 8.250 nan 0.000 0.432 314 T N 2.928 117.561 114.554 0.131 0.000 2.830 314 T HA 0.340 4.689 4.350 -0.002 0.000 0.322 314 T C -0.373 174.340 174.700 0.022 0.000 1.501 314 T CA -0.621 61.496 62.100 0.027 0.000 1.036 314 T CB 1.102 69.931 68.868 -0.066 0.000 1.379 314 T HN 0.569 nan 8.240 nan 0.000 0.493 315 L N 1.389 122.586 121.223 -0.043 0.000 2.590 315 L HA 0.337 4.676 4.340 -0.002 0.000 0.227 315 L C 0.739 177.587 176.870 -0.036 0.000 1.099 315 L CA -0.071 54.756 54.840 -0.021 0.000 0.872 315 L CB 0.289 42.329 42.059 -0.032 0.000 1.088 315 L HN 0.450 nan 8.230 nan 0.000 0.479 316 Q N 0.005 119.751 119.800 -0.091 0.000 2.230 316 Q HA 0.227 4.566 4.340 -0.002 0.000 0.248 316 Q C 0.616 176.574 176.000 -0.069 0.000 0.915 316 Q CA -0.095 55.648 55.803 -0.100 0.000 0.900 316 Q CB 1.539 30.178 28.738 -0.165 0.000 1.229 316 Q HN 0.133 nan 8.270 nan 0.000 0.439 317 R N 0.607 121.080 120.500 -0.045 0.000 2.153 317 R HA 0.082 4.420 4.340 -0.002 0.000 0.218 317 R C -0.008 176.278 176.300 -0.023 0.000 1.072 317 R CA 0.705 56.796 56.100 -0.016 0.000 0.990 317 R CB 0.425 30.718 30.300 -0.013 0.000 0.889 317 R HN 0.570 nan 8.270 nan 0.000 0.452 318 N N -0.342 118.328 118.700 -0.050 0.000 2.240 318 N HA 0.470 5.209 4.740 -0.002 0.000 0.302 318 N C -0.700 174.772 175.510 -0.063 0.000 1.106 318 N CA -0.260 52.763 53.050 -0.044 0.000 0.778 318 N CB 2.536 41.000 38.487 -0.039 0.000 1.431 318 N HN 0.123 nan 8.380 nan 0.000 0.479 319 G N 0.462 109.257 108.800 -0.008 0.000 2.405 319 G HA2 0.257 4.216 3.960 -0.002 0.000 0.303 319 G HA3 0.257 4.216 3.960 -0.002 0.000 0.303 319 G C -1.267 173.723 174.900 0.151 0.000 1.644 319 G CA -0.735 44.400 45.100 0.057 0.000 0.899 319 G HN 0.400 nan 8.290 nan 0.000 0.667 323 H N 0.138 119.312 119.070 0.173 0.000 3.123 323 H HA 0.676 5.231 4.556 -0.002 0.000 0.346 323 H C -1.866 173.356 175.328 -0.177 0.000 1.138 323 H CA 0.404 56.477 56.048 0.041 0.000 1.273 323 H CB 2.263 32.084 29.762 0.098 0.000 1.926 323 H HN 0.991 nan 8.280 nan 0.000 0.524 324 T N 3.248 117.262 114.554 -0.899 0.000 2.912 324 T HA 0.648 4.996 4.350 -0.002 0.000 0.299 324 T C -0.612 173.722 174.700 -0.610 0.000 1.052 324 T CA 0.441 62.054 62.100 -0.811 0.000 0.996 324 T CB 0.886 68.881 68.868 -1.455 0.000 1.070 324 T HN 1.441 nan 8.240 nan 0.000 0.465 325 G N 3.173 111.850 108.800 -0.205 0.000 2.617 325 G HA2 0.171 4.130 3.960 -0.002 0.000 0.686 325 G HA3 0.171 4.130 3.960 -0.002 0.000 0.686 325 G C -1.057 173.954 174.900 0.185 0.000 1.214 325 G CA -0.227 44.859 45.100 -0.024 0.000 0.796 325 G HN 0.880 nan 8.290 nan 0.000 0.654 326 K N -0.180 120.302 120.400 0.137 0.000 2.208 326 K HA 0.916 5.235 4.320 -0.002 0.000 0.241 326 K C 1.003 177.691 176.600 0.146 0.000 1.087 326 K CA -0.187 56.176 56.287 0.127 0.000 0.883 326 K CB 1.121 33.667 32.500 0.077 0.000 1.360 326 K HN 1.575 nan 8.250 nan 0.000 0.496 327 S N -0.774 114.989 115.700 0.105 0.000 4.064 327 S HA -0.298 4.170 4.470 -0.002 0.000 0.625 327 S C 0.828 175.558 174.600 0.217 0.000 2.010 327 S CA 1.142 59.413 58.200 0.118 0.000 4.186 327 S CB -1.658 61.601 63.200 0.099 0.000 0.211 327 S HN 1.021 nan 8.310 nan 0.000 0.605 328 A N 0.299 123.244 122.820 0.208 0.000 2.430 328 A HA 0.477 4.796 4.320 -0.002 0.000 0.243 328 A C -0.362 177.282 177.584 0.101 0.000 1.254 328 A CA 0.387 52.563 52.037 0.233 0.000 0.914 328 A CB 0.008 19.073 19.000 0.109 0.000 0.998 328 A HN 0.526 nan 8.150 nan 0.000 0.515 329 D N 0.244 120.732 120.400 0.147 0.000 2.453 329 D HA 0.563 5.201 4.640 -0.002 0.000 0.238 329 D C -0.867 175.478 176.300 0.076 0.000 1.088 329 D CA 0.100 54.099 54.000 -0.002 0.000 0.854 329 D CB 0.666 41.482 40.800 0.026 0.000 1.076 329 D HN 0.452 nan 8.370 nan 0.000 0.533 330 Y N -1.009 119.253 120.300 -0.065 0.000 2.656 330 Y HA 0.728 5.276 4.550 -0.002 0.000 0.334 330 Y C -1.626 174.166 175.900 -0.181 0.000 1.179 330 Y CA -1.422 56.571 58.100 -0.178 0.000 1.050 330 Y CB 0.894 39.284 38.460 -0.117 0.000 1.308 330 Y HN 0.012 nan 8.280 nan 0.000 0.456 331 V N 2.032 121.852 119.914 -0.156 0.000 2.531 331 V HA 0.464 4.583 4.120 -0.002 0.000 0.301 331 V C -1.239 174.783 176.094 -0.120 0.000 1.034 331 V CA -0.698 61.546 62.300 -0.094 0.000 0.865 331 V CB 1.620 33.384 31.823 -0.097 0.000 0.995 331 V HN 0.817 nan 8.190 nan 0.000 0.424 332 N N 3.473 122.223 118.700 0.083 0.000 2.346 332 N HA 0.719 5.458 4.740 -0.002 0.000 0.289 332 N C -1.561 174.009 175.510 0.100 0.000 1.027 332 N CA -0.455 52.693 53.050 0.164 0.000 0.864 332 N CB 1.768 40.428 38.487 0.290 0.000 1.370 332 N HN 0.618 nan 8.380 nan 0.000 0.481 333 L N 3.246 124.516 121.223 0.078 0.000 2.381 333 L HA 0.949 5.288 4.340 -0.002 0.000 0.274 333 L C -1.285 175.569 176.870 -0.027 0.000 0.988 333 L CA -0.357 54.496 54.840 0.022 0.000 0.824 333 L CB 1.421 43.496 42.059 0.026 0.000 1.263 333 L HN 0.702 nan 8.230 nan 0.000 0.410 334 A N 4.060 126.845 122.820 -0.058 0.000 2.594 334 A HA 0.752 5.070 4.320 -0.002 0.000 0.291 334 A C -2.091 175.427 177.584 -0.109 0.000 1.105 334 A CA -0.618 51.376 52.037 -0.071 0.000 0.694 334 A CB 1.343 20.324 19.000 -0.031 0.000 1.291 334 A HN 0.636 nan 8.150 nan 0.000 0.410 335 L N 0.833 122.006 121.223 -0.083 0.000 2.275 335 L HA 0.738 5.077 4.340 -0.002 0.000 0.288 335 L C -0.290 176.566 176.870 -0.024 0.000 1.046 335 L CA -0.044 54.750 54.840 -0.077 0.000 0.805 335 L CB 1.100 43.116 42.059 -0.072 0.000 1.193 335 L HN 0.648 nan 8.230 nan 0.000 0.426 336 K N 4.017 124.413 120.400 -0.006 0.000 2.613 336 K HA 0.417 4.736 4.320 -0.002 0.000 0.248 336 K C -0.386 176.221 176.600 0.010 0.000 0.959 336 K CA -0.251 56.033 56.287 -0.005 0.000 0.855 336 K CB 0.543 33.036 32.500 -0.012 0.000 1.143 336 K HN 0.520 nan 8.250 nan 0.000 0.437 337 N N 3.590 122.291 118.700 0.003 0.000 2.716 337 N HA -0.229 4.510 4.740 -0.002 0.000 0.250 337 N C 0.493 176.017 175.510 0.024 0.000 1.033 337 N CA 1.726 54.779 53.050 0.006 0.000 0.727 337 N CB -1.091 37.396 38.487 0.000 0.000 0.950 337 N HN 1.141 nan 8.380 nan 0.000 0.541 338 G N -2.449 106.378 108.800 0.045 0.000 2.179 338 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 338 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 338 G C 0.213 175.227 174.900 0.190 0.000 0.977 338 G CA 0.954 46.109 45.100 0.091 0.000 0.641 338 G HN 1.124 nan 8.290 nan 0.000 0.533 339 A N -0.287 122.626 122.820 0.156 0.000 2.306 339 A HA 0.791 5.110 4.320 -0.002 0.000 0.330 339 A C 0.311 177.987 177.584 0.153 0.000 1.146 339 A CA -0.054 52.121 52.037 0.229 0.000 0.827 339 A CB 1.641 20.715 19.000 0.124 0.000 1.178 339 A HN 1.110 nan 8.150 nan 0.000 0.490 340 V N 2.160 122.162 119.914 0.147 0.000 2.439 340 V HA 0.314 4.433 4.120 -0.002 0.000 0.271 340 V C 0.808 176.900 176.094 -0.003 0.000 1.040 340 V CA 0.138 62.421 62.300 -0.028 0.000 1.002 340 V CB 0.712 32.470 31.823 -0.108 0.000 1.000 340 V HN 0.842 nan 8.190 nan 0.000 0.477 341 S N 5.919 121.601 115.700 -0.031 0.000 2.442 341 S HA 0.719 5.188 4.470 -0.002 0.000 0.297 341 S C -0.946 173.641 174.600 -0.022 0.000 1.131 341 S CA -0.593 57.592 58.200 -0.025 0.000 1.092 341 S CB 0.969 64.154 63.200 -0.024 0.000 0.998 341 S HN 0.595 nan 8.310 nan 0.000 0.478 342 L N 6.084 127.289 121.223 -0.030 0.000 2.381 342 L HA 0.780 5.119 4.340 -0.002 0.000 0.274 342 L C -1.552 175.289 176.870 -0.048 0.000 0.988 342 L CA -0.388 54.450 54.840 -0.003 0.000 0.824 342 L CB 1.939 44.025 42.059 0.045 0.000 1.263 342 L HN 0.495 nan 8.230 nan 0.000 0.410 343 V N 6.483 126.413 119.914 0.027 0.000 2.525 343 V HA 0.555 4.674 4.120 -0.002 0.000 0.299 343 V C -0.375 175.774 176.094 0.091 0.000 1.034 343 V CA -0.399 61.929 62.300 0.046 0.000 0.863 343 V CB 1.750 33.655 31.823 0.137 0.000 0.999 343 V HN 0.613 nan 8.190 nan 0.000 0.423 344 I N 4.305 124.911 120.570 0.059 0.000 2.466 344 I HA 0.496 4.665 4.170 -0.002 0.000 0.289 344 I C -0.784 175.232 176.117 -0.169 0.000 1.026 344 I CA -0.486 60.797 61.300 -0.028 0.000 1.078 344 I CB 2.222 40.272 38.000 0.083 0.000 1.249 344 I HN 0.513 nan 8.210 nan 0.000 0.429 345 N N 6.263 124.655 118.700 -0.513 0.000 2.314 345 N HA 0.467 5.206 4.740 -0.002 0.000 0.294 345 N C -0.161 175.149 175.510 -0.335 0.000 1.029 345 N CA -0.486 52.256 53.050 -0.513 0.000 0.845 345 N CB 2.279 40.166 38.487 -1.001 0.000 1.321 345 N HN 0.579 nan 8.380 nan 0.000 0.481 346 L N 1.735 122.878 121.223 -0.133 0.000 2.640 346 L HA 0.377 4.715 4.340 -0.002 0.000 0.230 346 L C 1.291 178.227 176.870 0.110 0.000 1.123 346 L CA 0.297 55.133 54.840 -0.008 0.000 0.900 346 L CB 0.231 42.324 42.059 0.057 0.000 1.146 346 L HN 0.834 nan 8.230 nan 0.000 0.484 347 G N -0.076 108.730 108.800 0.010 0.000 2.367 347 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.181 347 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.181 347 G C 0.602 175.301 174.900 -0.335 0.000 1.000 347 G CA 0.213 45.344 45.100 0.052 0.000 0.693 347 G HN 0.298 nan 8.290 nan 0.000 0.480 348 S N -0.288 115.157 115.700 -0.426 0.000 2.843 348 S HA 0.632 5.101 4.470 -0.002 0.000 0.249 348 S C 0.724 175.190 174.600 -0.222 0.000 1.047 348 S CA 0.695 58.580 58.200 -0.525 0.000 1.042 348 S CB 1.017 63.730 63.200 -0.811 0.000 0.936 348 S HN 2.316 nan 8.310 nan 0.000 0.531 349 G N 0.487 109.203 108.800 -0.139 0.000 2.592 349 G HA2 0.430 4.389 3.960 -0.002 0.000 0.685 349 G HA3 0.430 4.389 3.960 -0.002 0.000 0.685 349 G C -0.320 174.559 174.900 -0.035 0.000 1.278 349 G CA -0.621 44.441 45.100 -0.063 0.000 0.822 349 G HN 1.127 nan 8.290 nan 0.000 0.652 350 A N 1.104 123.920 122.820 -0.006 0.000 2.322 350 A HA 0.790 5.109 4.320 -0.002 0.000 0.269 350 A C -0.212 177.433 177.584 0.101 0.000 1.094 350 A CA -0.097 51.945 52.037 0.008 0.000 0.807 350 A CB 0.833 19.848 19.000 0.025 0.000 1.047 350 A HN 1.968 nan 8.150 nan 0.000 0.487 351 F N 0.845 120.779 119.950 -0.026 0.000 2.415 351 F HA 0.535 5.060 4.527 -0.002 0.000 0.348 351 F C -0.032 175.775 175.800 0.011 0.000 1.119 351 F CA -0.465 57.535 58.000 0.001 0.000 1.069 351 F CB 1.083 40.078 39.000 -0.008 0.000 1.124 351 F HN 0.647 nan 8.300 nan 0.000 0.472 352 E N 4.519 124.294 120.200 -0.709 0.000 2.171 352 E HA 0.711 5.060 4.350 -0.002 0.000 0.271 352 E C -1.259 174.773 176.600 -0.945 0.000 0.916 352 E CA -1.057 54.945 56.400 -0.664 0.000 0.774 352 E CB 1.785 31.321 29.700 -0.274 0.000 1.128 352 E HN 0.752 nan 8.360 nan 0.000 0.403 353 A N 3.097 125.510 122.820 -0.678 0.000 2.414 353 A HA 0.698 5.017 4.320 -0.002 0.000 0.306 353 A C -1.642 175.861 177.584 -0.135 0.000 1.054 353 A CA -0.607 51.222 52.037 -0.346 0.000 0.724 353 A CB 1.007 19.900 19.000 -0.180 0.000 1.267 353 A HN 0.474 nan 8.150 nan 0.000 0.418 354 L N 2.818 124.008 121.223 -0.056 0.000 2.415 354 L HA 0.534 4.873 4.340 -0.002 0.000 0.268 354 L C -1.195 175.707 176.870 0.053 0.000 0.984 354 L CA -0.210 54.629 54.840 -0.002 0.000 0.853 354 L CB 1.847 43.900 42.059 -0.011 0.000 1.215 354 L HN 0.451 nan 8.230 nan 0.000 0.419 355 V N 4.518 124.494 119.914 0.103 0.000 2.364 355 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 355 V C 0.154 176.419 176.094 0.286 0.000 1.036 355 V CA -0.726 61.680 62.300 0.177 0.000 0.880 355 V CB 1.085 33.021 31.823 0.188 0.000 0.991 355 V HN 0.574 nan 8.190 nan 0.000 0.460 356 E N 6.016 126.322 120.200 0.177 0.000 2.313 356 E HA 0.406 4.755 4.350 -0.002 0.000 0.272 356 E C -2.407 174.158 176.600 -0.058 0.000 1.038 356 E CA -2.195 54.247 56.400 0.070 0.000 0.863 356 E CB 1.170 30.873 29.700 0.005 0.000 1.060 356 E HN 0.403 nan 8.360 nan 0.000 0.402 357 P HA 0.119 nan 4.420 nan 0.000 0.274 357 P C -0.659 176.475 177.300 -0.277 0.000 1.231 357 P CA -0.332 62.329 63.100 -0.731 0.000 0.790 357 P CB 0.607 31.672 31.700 -1.058 0.000 0.951 358 V N 2.450 122.262 119.914 -0.170 0.000 2.448 358 V HA 0.282 4.401 4.120 -0.002 0.000 0.295 358 V C -0.025 176.027 176.094 -0.069 0.000 1.025 358 V CA -0.697 61.556 62.300 -0.080 0.000 0.859 358 V CB 0.547 32.359 31.823 -0.019 0.000 0.988 358 V HN 0.587 nan 8.190 nan 0.000 0.431 359 N N 3.257 121.921 118.700 -0.059 0.000 2.714 359 N HA -0.087 4.652 4.740 -0.002 0.000 0.253 359 N C 0.105 175.587 175.510 -0.048 0.000 1.024 359 N CA 1.462 54.487 53.050 -0.040 0.000 0.726 359 N CB -0.853 37.625 38.487 -0.014 0.000 0.908 359 N HN 1.440 nan 8.380 nan 0.000 0.542 360 G N -1.556 107.191 108.800 -0.088 0.000 2.333 360 G HA2 0.378 4.337 3.960 -0.002 0.000 0.288 360 G HA3 0.378 4.337 3.960 -0.002 0.000 0.288 360 G C -1.679 173.123 174.900 -0.163 0.000 1.286 360 G CA -0.972 44.077 45.100 -0.085 0.000 0.865 360 G HN 0.174 nan 8.290 nan 0.000 0.506 361 K N -0.675 119.649 120.400 -0.126 0.000 2.328 361 K HA 0.580 4.899 4.320 -0.002 0.000 0.246 361 K C 0.129 176.632 176.600 -0.163 0.000 0.955 361 K CA -0.929 55.259 56.287 -0.165 0.000 0.817 361 K CB 2.303 34.781 32.500 -0.037 0.000 1.208 361 K HN 0.324 nan 8.250 nan 0.000 0.432 362 F N 0.939 120.849 119.950 -0.066 0.000 2.416 362 F HA -0.088 4.439 4.527 -0.001 0.000 0.296 362 F C 1.513 177.409 175.800 0.160 0.000 1.099 362 F CA 0.022 57.933 58.000 -0.149 0.000 1.427 362 F CB 0.287 39.319 39.000 0.054 0.000 1.079 362 F HN 0.518 nan 8.300 nan 0.000 0.536 363 N N 0.649 119.521 118.700 0.287 0.000 3.052 363 N HA -0.046 4.693 4.740 -0.002 0.000 0.302 363 N C -0.456 175.140 175.510 0.143 0.000 1.332 363 N CA 0.246 53.424 53.050 0.214 0.000 1.129 363 N CB -0.562 37.995 38.487 0.117 0.000 1.436 363 N HN 0.370 nan 8.380 nan 0.000 0.536 364 D N -0.653 119.863 120.400 0.193 0.000 2.440 364 D HA 0.042 4.681 4.640 -0.002 0.000 0.216 364 D C 0.154 176.496 176.300 0.070 0.000 1.150 364 D CA -0.630 53.445 54.000 0.124 0.000 0.832 364 D CB -0.223 40.665 40.800 0.148 0.000 0.992 364 D HN 0.050 nan 8.370 nan 0.000 0.502 365 N N -0.501 118.228 118.700 0.047 0.000 2.782 365 N HA -0.169 4.570 4.740 -0.002 0.000 0.251 365 N C -0.843 174.586 175.510 -0.136 0.000 1.101 365 N CA 0.943 53.962 53.050 -0.052 0.000 0.764 365 N CB -1.282 37.180 38.487 -0.042 0.000 1.122 365 N HN 0.626 nan 8.380 nan 0.000 0.561 366 A N -1.084 121.653 122.820 -0.138 0.000 2.430 366 A HA 0.714 5.033 4.320 -0.002 0.000 0.300 366 A C -0.643 176.668 177.584 -0.456 0.000 1.124 366 A CA -0.609 51.270 52.037 -0.264 0.000 0.766 366 A CB 0.680 19.581 19.000 -0.165 0.000 1.328 366 A HN 0.238 nan 8.150 nan 0.000 0.424 367 W N 1.413 122.516 121.300 -0.328 0.000 2.266 367 W HA 0.444 5.103 4.660 -0.002 0.000 0.317 367 W C 0.174 176.286 176.519 -0.678 0.000 1.310 367 W CA 0.709 57.835 57.345 -0.366 0.000 1.207 367 W CB 0.572 29.917 29.460 -0.191 0.000 1.199 367 W HN 0.504 nan 8.180 nan 0.000 0.544 368 H N 2.378 121.303 119.070 -0.241 0.000 2.589 368 H HA 0.195 4.749 4.556 -0.002 0.000 0.351 368 H C -0.937 174.193 175.328 -0.330 0.000 1.074 368 H CA -0.796 55.009 56.048 -0.406 0.000 1.203 368 H CB 1.665 30.959 29.762 -0.780 0.000 1.558 368 H HN 0.262 nan 8.280 nan 0.000 0.522 369 D N 2.747 123.130 120.400 -0.028 0.000 2.232 369 D HA 0.249 4.888 4.640 -0.002 0.000 0.242 369 D C 0.020 176.347 176.300 0.045 0.000 1.093 369 D CA -0.403 53.607 54.000 0.016 0.000 0.845 369 D CB 2.400 43.206 40.800 0.011 0.000 1.124 369 D HN 0.104 nan 8.370 nan 0.000 0.467 370 V N 2.607 122.575 119.914 0.090 0.000 2.513 370 V HA 0.410 4.529 4.120 -0.002 0.000 0.299 370 V C 0.113 176.245 176.094 0.064 0.000 1.035 370 V CA -0.743 61.613 62.300 0.093 0.000 0.889 370 V CB 2.030 33.941 31.823 0.146 0.000 0.988 370 V HN 0.383 nan 8.190 nan 0.000 0.440 371 K N 3.541 123.971 120.400 0.050 0.000 2.541 371 K HA 0.721 5.040 4.320 -0.002 0.000 0.250 371 K C -1.947 174.676 176.600 0.039 0.000 0.950 371 K CA -0.462 55.846 56.287 0.035 0.000 0.805 371 K CB 2.128 34.639 32.500 0.020 0.000 1.166 371 K HN 0.472 nan 8.250 nan 0.000 0.430 372 V N 3.179 123.118 119.914 0.041 0.000 2.448 372 V HA 0.439 4.558 4.120 -0.002 0.000 0.295 372 V C -0.527 175.577 176.094 0.017 0.000 1.025 372 V CA -0.625 61.703 62.300 0.046 0.000 0.859 372 V CB 1.733 33.604 31.823 0.079 0.000 0.988 372 V HN 0.846 nan 8.190 nan 0.000 0.431 373 T N 5.408 119.957 114.554 -0.007 0.000 2.841 373 T HA 0.609 4.958 4.350 -0.002 0.000 0.283 373 T C -0.520 174.143 174.700 -0.062 0.000 1.000 373 T CA -0.598 61.480 62.100 -0.037 0.000 0.977 373 T CB 1.646 70.486 68.868 -0.046 0.000 0.979 373 T HN 0.676 nan 8.240 nan 0.000 0.446 374 R N 2.613 123.077 120.500 -0.060 0.000 2.538 374 R HA 0.511 4.849 4.340 -0.002 0.000 0.292 374 R C -1.603 174.657 176.300 -0.068 0.000 1.008 374 R CA -0.666 55.386 56.100 -0.079 0.000 0.896 374 R CB 1.083 31.357 30.300 -0.043 0.000 1.187 374 R HN 0.584 nan 8.270 nan 0.000 0.440 375 N N 4.671 123.320 118.700 -0.085 0.000 2.399 375 N HA 0.367 5.106 4.740 -0.002 0.000 0.280 375 N C 0.558 176.043 175.510 -0.041 0.000 1.008 375 N CA -0.395 52.624 53.050 -0.053 0.000 0.894 375 N CB 0.822 39.281 38.487 -0.047 0.000 1.273 375 N HN 0.777 nan 8.380 nan 0.000 0.486 376 L N 1.264 122.479 121.223 -0.013 0.000 5.352 376 L HA -0.483 3.855 4.340 -0.002 0.000 0.053 376 L C 1.318 178.191 176.870 0.005 0.000 2.872 376 L CA 1.647 56.493 54.840 0.010 0.000 1.575 376 L CB -0.826 41.252 42.059 0.031 0.000 2.871 376 L HN 0.635 nan 8.230 nan 0.000 0.934 377 R N -0.534 119.989 120.500 0.039 0.000 2.280 377 R HA 0.112 4.451 4.340 -0.002 0.000 0.195 377 R C 0.948 177.177 176.300 -0.117 0.000 0.935 377 R CA 0.104 56.231 56.100 0.046 0.000 1.033 377 R CB 0.120 30.522 30.300 0.171 0.000 0.964 377 R HN 0.394 nan 8.270 nan 0.000 0.489 395 T N 5.460 119.893 114.554 -0.203 0.000 2.841 395 T HA 0.783 5.132 4.350 -0.002 0.000 0.283 395 T C -0.704 174.000 174.700 0.007 0.000 1.000 395 T CA -0.330 61.714 62.100 -0.093 0.000 0.977 395 T CB 1.942 70.760 68.868 -0.083 0.000 0.979 395 T HN 0.696 nan 8.240 nan 0.000 0.446 396 I N 2.740 123.349 120.570 0.066 0.000 2.498 396 I HA 0.678 4.847 4.170 -0.002 0.000 0.290 396 I C -0.639 175.520 176.117 0.070 0.000 1.032 396 I CA -0.400 60.948 61.300 0.080 0.000 1.073 396 I CB 1.443 39.514 38.000 0.119 0.000 1.251 396 I HN 0.750 nan 8.210 nan 0.000 0.426 397 S N 6.386 122.120 115.700 0.056 0.000 2.542 397 S HA 0.799 5.268 4.470 -0.002 0.000 0.293 397 S C -1.123 173.510 174.600 0.055 0.000 1.089 397 S CA -0.655 57.581 58.200 0.060 0.000 0.961 397 S CB 1.983 65.212 63.200 0.049 0.000 1.062 397 S HN 0.420 nan 8.310 nan 0.000 0.483 398 V N 2.417 122.370 119.914 0.065 0.000 2.495 398 V HA 0.446 4.565 4.120 -0.002 0.000 0.298 398 V C -0.467 175.686 176.094 0.098 0.000 1.031 398 V CA -0.591 61.732 62.300 0.039 0.000 0.871 398 V CB 1.109 32.891 31.823 -0.069 0.000 0.988 398 V HN 1.088 nan 8.190 nan 0.000 0.432 399 D N 3.756 124.210 120.400 0.090 0.000 2.911 399 D HA -0.231 4.408 4.640 -0.002 0.000 0.227 399 D C 1.437 177.789 176.300 0.087 0.000 1.164 399 D CA 1.797 55.864 54.000 0.112 0.000 0.782 399 D CB -1.142 39.777 40.800 0.198 0.000 1.094 399 D HN 1.395 nan 8.370 nan 0.000 0.425 400 G N -0.801 108.038 108.800 0.066 0.000 2.562 400 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.241 400 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.241 400 G C 1.487 176.422 174.900 0.059 0.000 1.120 400 G CA 1.966 47.097 45.100 0.052 0.000 0.673 400 G HN 1.164 nan 8.290 nan 0.000 0.519 401 I N 0.296 120.912 120.570 0.077 0.000 3.035 401 I HA 0.738 4.907 4.170 -0.002 0.000 0.271 401 I C 1.091 177.258 176.117 0.084 0.000 1.190 401 I CA 1.324 62.668 61.300 0.074 0.000 1.472 401 I CB -0.344 37.703 38.000 0.077 0.000 1.116 401 I HN 0.225 nan 8.210 nan 0.000 0.443 402 L N 1.545 122.834 121.223 0.110 0.000 2.272 402 L HA 0.683 5.022 4.340 -0.002 0.000 0.289 402 L C -0.124 176.809 176.870 0.105 0.000 1.032 402 L CA -0.186 54.728 54.840 0.123 0.000 0.810 402 L CB 1.395 43.572 42.059 0.196 0.000 1.205 402 L HN 0.221 nan 8.230 nan 0.000 0.422 403 T N 1.154 115.762 114.554 0.089 0.000 2.933 403 T HA 0.713 5.062 4.350 -0.002 0.000 0.305 403 T C -0.586 174.164 174.700 0.083 0.000 1.092 403 T CA -0.629 61.517 62.100 0.076 0.000 1.008 403 T CB 1.942 70.842 68.868 0.054 0.000 1.102 403 T HN 0.455 nan 8.240 nan 0.000 0.469 404 T N 2.315 116.926 114.554 0.095 0.000 2.916 404 T HA 0.678 5.027 4.350 -0.002 0.000 0.298 404 T C -0.688 174.079 174.700 0.111 0.000 1.031 404 T CA -0.597 61.576 62.100 0.123 0.000 0.993 404 T CB 1.870 70.837 68.868 0.165 0.000 1.045 404 T HN 0.566 nan 8.240 nan 0.000 0.454 405 T N 1.553 116.150 114.554 0.072 0.000 2.893 405 T HA 0.874 5.223 4.350 -0.002 0.000 0.291 405 T C 0.075 174.727 174.700 -0.080 0.000 1.028 405 T CA -0.599 61.458 62.100 -0.072 0.000 0.995 405 T CB 1.911 70.720 68.868 -0.098 0.000 1.051 405 T HN 0.966 nan 8.240 nan 0.000 0.470 406 G N 0.732 109.246 108.800 -0.476 0.000 2.490 406 G HA2 0.583 4.542 3.960 -0.002 0.000 0.308 406 G HA3 0.583 4.542 3.960 -0.002 0.000 0.308 406 G C -2.493 171.879 174.900 -0.880 0.000 1.286 406 G CA -0.633 44.247 45.100 -0.365 0.000 0.825 406 G HN 0.519 nan 8.290 nan 0.000 0.479 407 Y N 0.069 120.197 120.300 -0.287 0.000 2.512 407 Y HA 0.591 5.140 4.550 -0.002 0.000 0.348 407 Y C 0.980 176.875 175.900 -0.007 0.000 0.990 407 Y CA -0.379 57.606 58.100 -0.193 0.000 1.033 407 Y CB 2.278 40.694 38.460 -0.075 0.000 1.259 407 Y HN 0.758 nan 8.280 nan 0.000 0.461 408 T N -0.885 113.740 114.554 0.119 0.000 2.813 408 T HA 0.313 4.662 4.350 -0.002 0.000 0.297 408 T C -0.128 174.648 174.700 0.126 0.000 1.036 408 T CA -0.866 61.323 62.100 0.148 0.000 1.044 408 T CB 0.725 69.637 68.868 0.074 0.000 0.993 408 T HN 0.614 nan 8.240 nan 0.000 0.535 409 Q N 0.867 120.712 119.800 0.074 0.000 2.256 409 Q HA 0.380 4.719 4.340 -0.002 0.000 0.232 409 Q C 0.549 176.548 176.000 -0.002 0.000 0.965 409 Q CA -0.671 55.154 55.803 0.037 0.000 0.908 409 Q CB 0.716 29.463 28.738 0.015 0.000 1.209 409 Q HN 0.909 nan 8.270 nan 0.000 0.489 410 E N 0.115 120.308 120.200 -0.012 0.000 3.401 410 E HA -0.324 4.025 4.350 -0.002 0.000 0.352 410 E C -0.070 176.544 176.600 0.022 0.000 1.523 410 E CA 1.631 58.019 56.400 -0.020 0.000 1.794 410 E CB -0.666 28.986 29.700 -0.080 0.000 1.792 410 E HN 0.939 nan 8.360 nan 0.000 0.471 411 D N -1.260 119.178 120.400 0.064 0.000 2.500 411 D HA 0.057 4.696 4.640 -0.002 0.000 0.218 411 D C -0.076 176.375 176.300 0.252 0.000 1.140 411 D CA 0.007 54.090 54.000 0.139 0.000 0.830 411 D CB -0.110 40.770 40.800 0.132 0.000 1.055 411 D HN 0.149 nan 8.370 nan 0.000 0.512 412 Y N 2.166 122.470 120.300 0.006 0.000 2.379 412 Y HA 0.415 4.964 4.550 -0.002 0.000 0.337 412 Y C 1.599 177.501 175.900 0.003 0.000 1.238 412 Y CA -0.787 57.315 58.100 0.002 0.000 1.405 412 Y CB 0.738 39.196 38.460 -0.004 0.000 1.310 412 Y HN -0.020 nan 8.280 nan 0.000 0.569 416 G N 2.003 110.804 108.800 0.002 0.000 2.417 416 G HA2 0.628 4.587 3.960 -0.002 0.000 0.320 416 G HA3 0.628 4.587 3.960 -0.002 0.000 0.320 416 G C -1.195 173.695 174.900 -0.018 0.000 1.204 416 G CA -0.268 44.832 45.100 -0.000 0.000 0.923 416 G HN 0.750 nan 8.290 nan 0.000 0.466 417 S N 1.090 116.771 115.700 -0.032 0.000 2.653 417 S HA 0.367 4.836 4.470 -0.002 0.000 0.268 417 S C -0.597 173.980 174.600 -0.037 0.000 1.153 417 S CA -0.617 57.548 58.200 -0.058 0.000 1.036 417 S CB 1.195 64.306 63.200 -0.148 0.000 1.103 417 S HN 0.724 nan 8.310 nan 0.000 0.466 418 D N 2.444 122.832 120.400 -0.020 0.000 2.469 418 D HA 0.219 4.858 4.640 -0.002 0.000 0.215 418 D C 0.565 176.857 176.300 -0.012 0.000 1.154 418 D CA -0.107 53.889 54.000 -0.007 0.000 0.832 418 D CB 0.362 41.163 40.800 0.002 0.000 1.008 418 D HN 0.386 nan 8.370 nan 0.000 0.506 419 D N -0.098 120.286 120.400 -0.027 0.000 2.685 419 D HA 0.287 4.926 4.640 -0.002 0.000 0.257 419 D C -0.278 175.984 176.300 -0.064 0.000 1.472 419 D CA 0.505 54.486 54.000 -0.032 0.000 1.125 419 D CB 0.216 41.007 40.800 -0.015 0.000 0.969 419 D HN 0.095 nan 8.370 nan 0.000 0.281 420 F N -0.333 119.536 119.950 -0.136 0.000 2.599 420 F HA 0.640 5.166 4.527 -0.002 0.000 0.311 420 F C -1.271 174.367 175.800 -0.270 0.000 1.076 420 F CA -1.176 56.683 58.000 -0.236 0.000 0.937 420 F CB 1.037 39.730 39.000 -0.512 0.000 1.282 420 F HN 0.044 nan 8.300 nan 0.000 0.460 421 F N 2.934 122.770 119.950 -0.190 0.000 2.375 421 F HA 0.628 5.154 4.527 -0.002 0.000 0.361 421 F C -0.763 175.002 175.800 -0.058 0.000 1.117 421 F CA -0.945 56.993 58.000 -0.104 0.000 1.037 421 F CB 0.703 39.705 39.000 0.002 0.000 1.192 421 F HN 0.573 nan 8.300 nan 0.000 0.452 422 Y N 4.390 124.967 120.300 0.462 0.000 2.308 422 Y HA 0.532 5.081 4.550 -0.001 0.000 0.329 422 Y C -0.294 175.837 175.900 0.385 0.000 1.111 422 Y CA -0.912 57.419 58.100 0.385 0.000 1.179 422 Y CB 1.390 39.965 38.460 0.191 0.000 1.201 422 Y HN 0.118 nan 8.280 nan 0.000 0.483 423 V N 2.099 122.317 119.914 0.506 0.000 2.531 423 V HA 0.557 4.676 4.120 -0.002 0.000 0.301 423 V C 0.564 176.624 176.094 -0.057 0.000 1.034 423 V CA -0.177 62.265 62.300 0.237 0.000 0.865 423 V CB 1.041 33.071 31.823 0.345 0.000 0.995 423 V HN 1.059 nan 8.190 nan 0.000 0.424 424 G N 3.103 111.679 108.800 -0.374 0.000 2.234 424 G HA2 0.113 4.072 3.960 -0.002 0.000 0.260 424 G HA3 0.113 4.072 3.960 -0.002 0.000 0.260 424 G C 0.675 175.446 174.900 -0.215 0.000 0.987 424 G CA 0.123 44.748 45.100 -0.792 0.000 0.625 424 G HN 2.116 nan 8.290 nan 0.000 0.532 425 G N -2.053 106.711 108.800 -0.059 0.000 2.345 425 G HA2 0.744 4.703 3.960 -0.002 0.000 0.285 425 G HA3 0.744 4.703 3.960 -0.002 0.000 0.285 425 G C -0.487 174.079 174.900 -0.557 0.000 1.297 425 G CA 1.057 46.063 45.100 -0.157 0.000 0.875 425 G HN 2.308 nan 8.290 nan 0.000 0.506 426 S N -1.560 113.480 115.700 -1.100 0.000 2.636 426 S HA 0.729 5.198 4.470 -0.002 0.000 0.266 426 S C -2.657 171.163 174.600 -1.301 0.000 1.147 426 S CA -0.249 56.919 58.200 -1.720 0.000 0.815 426 S CB 1.668 63.959 63.200 -1.515 0.000 1.119 426 S HN 0.418 nan 8.310 nan 0.000 0.470 427 P HA 0.070 nan 4.420 nan 0.000 0.217 427 P C 0.327 177.453 177.300 -0.291 0.000 1.148 427 P CA 1.326 64.200 63.100 -0.376 0.000 0.828 427 P CB 0.070 31.639 31.700 -0.220 0.000 0.783 428 S N -2.346 113.138 115.700 -0.359 0.000 2.387 428 S HA 0.214 4.683 4.470 -0.002 0.000 0.211 428 S C 0.740 175.161 174.600 -0.299 0.000 1.055 428 S CA -0.408 57.637 58.200 -0.257 0.000 1.133 428 S CB -0.459 62.633 63.200 -0.180 0.000 1.235 428 S HN -0.171 nan 8.310 nan 0.000 0.425 429 T N 2.723 117.101 114.554 -0.294 0.000 2.867 429 T HA -0.031 4.318 4.350 -0.002 0.000 0.268 429 T C 2.144 176.703 174.700 -0.235 0.000 1.057 429 T CA 1.570 63.493 62.100 -0.295 0.000 1.136 429 T CB -0.214 68.510 68.868 -0.239 0.000 0.874 429 T HN 0.753 nan 8.240 nan 0.000 0.466 430 A N 1.665 124.377 122.820 -0.181 0.000 1.972 430 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 430 A C 1.785 179.273 177.584 -0.160 0.000 1.169 430 A CA 1.478 53.427 52.037 -0.146 0.000 0.635 430 A CB -0.274 18.659 19.000 -0.112 0.000 0.810 430 A HN 0.378 nan 8.150 nan 0.000 0.446 431 D N -0.556 119.733 120.400 -0.184 0.000 2.349 431 D HA 0.189 4.828 4.640 -0.002 0.000 0.214 431 D C 0.102 176.264 176.300 -0.231 0.000 1.063 431 D CA -0.029 53.865 54.000 -0.176 0.000 0.847 431 D CB 0.002 40.715 40.800 -0.145 0.000 0.933 431 D HN 0.372 nan 8.370 nan 0.000 0.513 432 L N 3.261 124.293 121.223 -0.319 0.000 2.455 432 L HA 0.138 4.476 4.340 -0.002 0.000 0.272 432 L C -1.874 174.762 176.870 -0.390 0.000 1.174 432 L CA -1.427 53.131 54.840 -0.470 0.000 0.869 432 L CB 0.006 41.596 42.059 -0.781 0.000 1.130 432 L HN -0.251 nan 8.230 nan 0.000 0.474 433 P HA -0.018 nan 4.420 nan 0.000 0.263 433 P C 0.818 177.678 177.300 -0.734 0.000 1.195 433 P CA 0.744 63.475 63.100 -0.616 0.000 0.762 433 P CB 0.954 32.136 31.700 -0.863 0.000 0.799 434 G N 2.149 110.698 108.800 -0.418 0.000 2.225 434 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 434 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 434 G C 0.466 175.344 174.900 -0.036 0.000 0.988 434 G CA 0.290 45.339 45.100 -0.085 0.000 0.625 434 G HN 0.793 nan 8.290 nan 0.000 0.527 435 S N 1.828 117.465 115.700 -0.105 0.000 2.516 435 S HA 0.498 4.967 4.470 -0.002 0.000 0.282 435 S C -0.204 174.355 174.600 -0.070 0.000 1.286 435 S CA -0.144 58.006 58.200 -0.083 0.000 1.066 435 S CB 1.253 64.361 63.200 -0.153 0.000 0.884 435 S HN 0.299 nan 8.310 nan 0.000 0.491 436 P HA 0.173 nan 4.420 nan 0.000 0.261 436 P C -0.134 177.137 177.300 -0.048 0.000 1.268 436 P CA 0.072 63.146 63.100 -0.043 0.000 0.833 436 P CB -0.046 31.636 31.700 -0.030 0.000 1.231 437 V N -3.061 116.818 119.914 -0.059 0.000 3.074 437 V HA 0.693 4.812 4.120 -0.002 0.000 0.314 437 V C 1.011 177.057 176.094 -0.080 0.000 1.117 437 V CA -0.197 62.067 62.300 -0.060 0.000 1.014 437 V CB 1.543 33.337 31.823 -0.048 0.000 1.057 437 V HN -0.058 nan 8.190 nan 0.000 0.438 438 S N -0.008 115.647 115.700 -0.075 0.000 2.540 438 S HA 0.291 4.760 4.470 -0.002 0.000 0.222 438 S C 0.276 174.825 174.600 -0.086 0.000 1.008 438 S CA -0.365 57.783 58.200 -0.088 0.000 0.939 438 S CB -0.476 62.679 63.200 -0.074 0.000 0.865 438 S HN 0.813 nan 8.310 nan 0.000 0.499 439 N N 3.013 121.671 118.700 -0.070 0.000 2.438 439 N HA 0.371 5.110 4.740 -0.002 0.000 0.282 439 N C -0.811 174.668 175.510 -0.051 0.000 1.037 439 N CA -0.382 52.634 53.050 -0.058 0.000 0.942 439 N CB 0.535 38.990 38.487 -0.053 0.000 1.136 439 N HN 0.425 nan 8.380 nan 0.000 0.481 440 N N 0.385 119.061 118.700 -0.040 0.000 2.340 440 N HA 0.035 4.774 4.740 -0.002 0.000 0.236 440 N C -0.004 175.538 175.510 0.052 0.000 1.296 440 N CA -0.208 52.842 53.050 -0.000 0.000 0.896 440 N CB 0.544 39.058 38.487 0.045 0.000 1.127 440 N HN 0.381 nan 8.380 nan 0.000 0.442 444 C N -0.130 119.459 119.300 0.482 0.000 2.493 444 C HA 0.865 5.324 4.460 -0.002 0.000 0.326 444 C C 0.010 175.405 174.990 0.676 0.000 1.200 444 C CA -0.489 58.862 59.018 0.556 0.000 1.739 444 C CB 0.431 28.386 27.740 0.358 0.000 2.300 444 C HN 0.608 nan 8.230 nan 0.000 0.500 445 L N 2.975 124.624 121.223 0.711 0.000 2.365 445 L HA 0.663 5.002 4.340 -0.002 0.000 0.273 445 L C -0.246 176.933 176.870 0.516 0.000 1.000 445 L CA -0.353 54.806 54.840 0.531 0.000 0.819 445 L CB 1.602 43.798 42.059 0.228 0.000 1.284 445 L HN 0.797 nan 8.230 nan 0.000 0.418 446 K N 1.411 122.019 120.400 0.347 0.000 2.477 446 K HA 0.486 4.805 4.320 -0.002 0.000 0.255 446 K C -0.634 176.008 176.600 0.069 0.000 0.952 446 K CA -0.671 55.688 56.287 0.121 0.000 0.826 446 K CB 2.014 34.385 32.500 -0.215 0.000 1.331 446 K HN 0.415 nan 8.250 nan 0.000 0.437 447 E N -0.229 120.020 120.200 0.082 0.000 2.586 447 E HA -0.135 4.214 4.350 -0.002 0.000 0.259 447 E C -0.419 176.208 176.600 0.044 0.000 1.107 447 E CA 0.761 57.196 56.400 0.058 0.000 0.754 447 E CB -2.061 27.633 29.700 -0.010 0.000 1.335 447 E HN 0.501 nan 8.360 nan 0.000 0.411 448 V N 0.806 120.761 119.914 0.068 0.000 2.485 448 V HA 0.095 4.213 4.120 -0.002 0.000 0.287 448 V C 0.858 176.932 176.094 -0.033 0.000 1.022 448 V CA 0.148 62.469 62.300 0.034 0.000 1.067 448 V CB 1.198 33.060 31.823 0.066 0.000 0.967 448 V HN 0.074 nan 8.190 nan 0.000 0.479 449 V N 5.811 125.700 119.914 -0.041 0.000 2.638 449 V HA 0.393 4.512 4.120 -0.002 0.000 0.306 449 V C -0.959 175.105 176.094 -0.049 0.000 1.052 449 V CA -0.852 61.403 62.300 -0.075 0.000 0.885 449 V CB 1.930 33.714 31.823 -0.064 0.000 0.999 449 V HN 0.749 nan 8.190 nan 0.000 0.424 450 Y N 5.719 125.885 120.300 -0.223 0.000 2.352 450 Y HA 0.744 5.293 4.550 -0.003 0.000 0.339 450 Y C -0.101 175.742 175.900 -0.095 0.000 0.992 450 Y CA -0.625 57.390 58.100 -0.141 0.000 1.100 450 Y CB 1.325 39.669 38.460 -0.194 0.000 1.192 450 Y HN 0.729 nan 8.280 nan 0.000 0.458 451 K N 3.596 123.509 120.400 -0.811 0.000 2.532 451 K HA 0.640 4.958 4.320 -0.002 0.000 0.265 451 K C -1.675 174.507 176.600 -0.697 0.000 0.948 451 K CA -0.921 55.013 56.287 -0.588 0.000 0.842 451 K CB 1.980 34.319 32.500 -0.268 0.000 1.392 451 K HN 0.741 nan 8.250 nan 0.000 0.436 452 N N 0.267 118.751 118.700 -0.360 0.000 3.455 452 N HA 0.279 5.018 4.740 -0.002 0.000 0.358 452 N C -0.176 175.275 175.510 -0.098 0.000 1.580 452 N CA -0.803 52.129 53.050 -0.198 0.000 0.692 452 N CB -0.077 38.364 38.487 -0.076 0.000 1.978 452 N HN 0.523 nan 8.380 nan 0.000 0.651 453 N N -0.776 117.894 118.700 -0.050 0.000 2.409 453 N HA 0.005 4.744 4.740 -0.002 0.000 0.179 453 N C -0.235 175.265 175.510 -0.018 0.000 1.032 453 N CA 0.827 53.857 53.050 -0.033 0.000 0.898 453 N CB -0.184 38.291 38.487 -0.021 0.000 0.971 453 N HN 0.493 nan 8.380 nan 0.000 0.441 454 D N -0.689 119.710 120.400 -0.002 0.000 2.380 454 D HA 0.120 4.759 4.640 -0.002 0.000 0.212 454 D C 0.071 176.383 176.300 0.020 0.000 1.021 454 D CA 0.286 54.295 54.000 0.014 0.000 0.884 454 D CB 1.152 41.972 40.800 0.032 0.000 1.001 454 D HN -0.113 nan 8.370 nan 0.000 0.506 455 V N 0.125 120.053 119.914 0.023 0.000 2.971 455 V HA 0.469 4.588 4.120 -0.002 0.000 0.309 455 V C -1.538 174.555 176.094 -0.002 0.000 1.130 455 V CA -0.889 61.434 62.300 0.038 0.000 0.964 455 V CB 3.047 34.933 31.823 0.105 0.000 1.029 455 V HN -0.123 nan 8.190 nan 0.000 0.427 456 R N 5.308 125.800 120.500 -0.013 0.000 2.473 456 R HA 0.602 4.941 4.340 -0.002 0.000 0.303 456 R C -1.954 174.307 176.300 -0.064 0.000 1.002 456 R CA -0.583 55.485 56.100 -0.053 0.000 0.884 456 R CB 1.265 31.526 30.300 -0.065 0.000 1.173 456 R HN 0.707 nan 8.270 nan 0.000 0.464 457 L N 4.574 125.752 121.223 -0.076 0.000 2.283 457 L HA 0.387 4.726 4.340 -0.002 0.000 0.281 457 L C -0.154 176.577 176.870 -0.232 0.000 1.033 457 L CA -0.404 54.312 54.840 -0.207 0.000 0.848 457 L CB 1.652 43.521 42.059 -0.317 0.000 1.226 457 L HN 0.543 nan 8.230 nan 0.000 0.429 458 E N 3.773 123.841 120.200 -0.220 0.000 1.892 458 E HA 0.116 4.465 4.350 -0.002 0.000 0.271 458 E C 0.846 177.298 176.600 -0.247 0.000 1.146 458 E CA -0.194 56.087 56.400 -0.198 0.000 1.096 458 E CB 0.585 30.180 29.700 -0.177 0.000 1.155 458 E HN 0.636 nan 8.360 nan 0.000 0.458 459 L N 0.589 121.664 121.223 -0.248 0.000 2.012 459 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 459 L C 2.242 179.021 176.870 -0.151 0.000 1.073 459 L CA 1.074 55.773 54.840 -0.234 0.000 0.748 459 L CB -0.380 41.543 42.059 -0.228 0.000 0.891 459 L HN 0.353 nan 8.230 nan 0.000 0.431 460 S N -0.561 115.106 115.700 -0.054 0.000 2.359 460 S HA -0.254 4.215 4.470 -0.002 0.000 0.224 460 S C 2.075 176.540 174.600 -0.224 0.000 1.035 460 S CA 1.507 59.711 58.200 0.006 0.000 1.018 460 S CB -0.361 62.928 63.200 0.149 0.000 0.876 460 S HN 0.329 nan 8.310 nan 0.000 0.448 461 R N 0.841 121.066 120.500 -0.458 0.000 2.083 461 R HA -0.048 4.291 4.340 -0.002 0.000 0.237 461 R C 2.214 178.195 176.300 -0.531 0.000 1.137 461 R CA 1.274 56.804 56.100 -0.949 0.000 0.951 461 R CB -0.443 29.304 30.300 -0.922 0.000 0.851 461 R HN 0.369 nan 8.270 nan 0.000 0.434 462 L N 0.164 121.173 121.223 -0.358 0.000 2.131 462 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 462 L C 2.695 179.410 176.870 -0.259 0.000 1.092 462 L CA 1.242 55.936 54.840 -0.244 0.000 0.759 462 L CB -0.536 41.419 42.059 -0.174 0.000 0.903 462 L HN 0.327 nan 8.230 nan 0.000 0.435 463 A N 0.401 122.984 122.820 -0.396 0.000 1.873 463 A HA -0.241 4.077 4.320 -0.002 0.000 0.215 463 A C 2.333 179.701 177.584 -0.361 0.000 1.186 463 A CA 2.001 53.677 52.037 -0.601 0.000 0.616 463 A CB -0.356 17.797 19.000 -1.411 0.000 0.823 463 A HN 0.275 nan 8.150 nan 0.000 0.442 464 K N -0.135 120.113 120.400 -0.253 0.000 2.057 464 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 464 K C 1.994 178.547 176.600 -0.079 0.000 1.050 464 K CA 1.937 58.168 56.287 -0.092 0.000 0.935 464 K CB -0.247 32.294 32.500 0.068 0.000 0.715 464 K HN 0.574 nan 8.250 nan 0.000 0.439 465 Q N -0.701 119.020 119.800 -0.132 0.000 2.402 465 Q HA 0.210 4.549 4.340 -0.002 0.000 0.206 465 Q C -0.095 175.857 176.000 -0.080 0.000 0.919 465 Q CA 0.339 56.089 55.803 -0.088 0.000 0.923 465 Q CB 0.771 29.442 28.738 -0.112 0.000 1.048 465 Q HN 0.448 nan 8.270 nan 0.000 0.515 466 G N 1.590 110.328 108.800 -0.103 0.000 2.719 466 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.686 466 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.686 466 G C -1.389 173.478 174.900 -0.054 0.000 1.201 466 G CA -0.313 44.740 45.100 -0.077 0.000 0.768 466 G HN 0.155 nan 8.290 nan 0.000 0.629 467 D N 1.850 122.230 120.400 -0.034 0.000 2.745 467 D HA 0.361 5.000 4.640 -0.002 0.000 0.221 467 D C -1.138 175.153 176.300 -0.015 0.000 1.237 467 D CA -0.530 53.469 54.000 -0.002 0.000 0.781 467 D CB 1.737 42.571 40.800 0.057 0.000 1.575 467 D HN 0.212 nan 8.370 nan 0.000 0.482 468 P HA -0.078 nan 4.420 nan 0.000 0.218 468 P C 0.123 177.371 177.300 -0.087 0.000 1.146 468 P CA 1.087 64.160 63.100 -0.045 0.000 0.813 468 P CB 0.566 32.243 31.700 -0.038 0.000 0.778 472 I N 4.635 125.110 120.570 -0.158 0.000 2.331 472 I HA 0.324 4.493 4.170 -0.002 0.000 0.292 472 I C 0.227 176.145 176.117 -0.331 0.000 0.998 472 I CA -0.616 60.666 61.300 -0.029 0.000 1.267 472 I CB 0.866 38.910 38.000 0.074 0.000 1.386 472 I HN 0.403 nan 8.210 nan 0.000 0.476 473 H N 3.713 122.655 119.070 -0.213 0.000 2.676 473 H HA 0.396 4.951 4.556 -0.001 0.000 0.352 473 H C 0.803 175.951 175.328 -0.299 0.000 1.193 473 H CA -0.160 55.665 56.048 -0.372 0.000 1.243 473 H CB 1.982 31.243 29.762 -0.835 0.000 1.751 473 H HN 0.814 nan 8.280 nan 0.000 0.567 474 G N -0.929 107.860 108.800 -0.018 0.000 2.160 474 G HA2 0.029 3.988 3.960 -0.002 0.000 0.244 474 G HA3 0.029 3.988 3.960 -0.002 0.000 0.244 474 G C 0.529 175.445 174.900 0.027 0.000 1.022 474 G CA 0.320 45.443 45.100 0.037 0.000 0.741 474 G HN 1.477 nan 8.290 nan 0.000 0.508 475 V N 0.000 119.921 119.914 0.011 0.000 2.409 475 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 475 V CA 0.000 62.303 62.300 0.006 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556