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 2zix_1_B DATA FIRST_RESID 247 DATA SEQUENCE ECLKHIIVVL DPVLLQMEGG GQLLGALQTM ECRCVIEAQA VPCSVTWRRX DATA SEQUENCE XXXXXXXXDW VEEPTVLVLL RAEAFVSMID NGKXXXXXXX XXXXXTLQGF DATA SEQUENCE VTDITAKTAG KALSLVIVDQ EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSRV DAEEALVDLQ LHTEAQAQIV QSWKELADFT CAFTKAVAEA DATA SEQUENCE PXXKLRDETT FSFCLESDWA GGVKVDLAGR GLALVWRRQI QQLNRVSLEM DATA SEQUENCE ASAVVNAYPS PQLLVQAYQQ CFSDKERQNL LADIQVRRGE XXXXTSRRIG DATA SEQUENCE PELSRRIYLQ MTTLQPHLSL DS 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 247 E HA 0.000 nan 4.350 nan 0.000 0.291 247 E C 0.000 176.562 176.600 -0.063 0.000 1.382 247 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 247 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 248 C N 0.577 119.831 119.300 -0.076 0.000 4.698 248 C HA 0.350 4.809 4.460 -0.002 0.000 0.490 248 C C 1.596 176.512 174.990 -0.124 0.000 0.998 248 C CA 0.297 59.254 59.018 -0.103 0.000 2.467 248 C CB -1.436 26.244 27.740 -0.100 0.000 3.193 248 C HN 0.912 nan 8.230 nan 0.000 0.390 249 L N 2.579 123.740 121.223 -0.103 0.000 2.142 249 L HA 0.247 4.586 4.340 -0.002 0.000 0.198 249 L C 0.559 177.358 176.870 -0.119 0.000 0.950 249 L CA 1.054 55.830 54.840 -0.106 0.000 2.041 249 L CB -1.380 40.630 42.059 -0.081 0.000 1.839 249 L HN 0.588 nan 8.230 nan 0.000 0.732 250 K N -1.301 119.059 120.400 -0.067 0.000 0.828 250 K HA -0.295 4.023 4.320 -0.002 0.000 0.748 250 K C 0.276 176.913 176.600 0.063 0.000 2.472 250 K CA 1.046 57.321 56.287 -0.021 0.000 1.651 250 K CB -1.152 31.325 32.500 -0.038 0.000 2.739 250 K HN 1.051 nan 8.250 nan 0.000 0.233 251 H N -2.645 116.390 119.070 -0.059 0.000 4.251 251 H HA -0.196 4.360 4.556 -0.001 0.000 0.125 251 H C -0.012 175.277 175.328 -0.065 0.000 0.689 251 H CA 1.082 57.086 56.048 -0.072 0.000 1.244 251 H CB -0.686 29.032 29.762 -0.073 0.000 0.672 251 H HN 0.355 nan 8.280 nan 0.000 0.576 252 I N 0.512 121.127 120.570 0.075 0.000 3.217 252 I HA 0.617 4.785 4.170 -0.002 0.000 0.308 252 I C -0.044 176.103 176.117 0.051 0.000 1.091 252 I CA -0.441 60.887 61.300 0.046 0.000 1.013 252 I CB 2.168 40.178 38.000 0.017 0.000 1.250 252 I HN 0.211 nan 8.210 nan 0.000 0.496 253 I N 0.104 120.723 120.570 0.082 0.000 2.739 253 I HA 0.275 4.443 4.170 -0.002 0.000 0.295 253 I C -1.937 174.267 176.117 0.144 0.000 1.677 253 I CA -0.563 60.794 61.300 0.094 0.000 0.976 253 I CB 1.705 39.752 38.000 0.078 0.000 1.430 253 I HN 0.118 nan 8.210 nan 0.000 0.525 254 V N 7.014 127.010 119.914 0.137 0.000 2.311 254 V HA 0.502 4.620 4.120 -0.002 0.000 0.275 254 V C -0.229 175.907 176.094 0.071 0.000 1.022 254 V CA -0.182 62.209 62.300 0.153 0.000 0.830 254 V CB 1.312 33.236 31.823 0.168 0.000 1.012 254 V HN 0.444 nan 8.190 nan 0.000 0.452 255 V N 6.303 126.246 119.914 0.048 0.000 3.113 255 V HA 0.745 4.863 4.120 -0.002 0.000 0.316 255 V C -0.671 175.398 176.094 -0.042 0.000 1.125 255 V CA -0.916 61.392 62.300 0.013 0.000 1.026 255 V CB 2.066 33.913 31.823 0.039 0.000 1.080 255 V HN 0.740 nan 8.190 nan 0.000 0.444 256 L N -0.753 120.451 121.223 -0.032 0.000 2.556 256 L HA 0.614 4.953 4.340 -0.002 0.000 0.257 256 L C -0.932 175.923 176.870 -0.025 0.000 0.955 256 L CA -1.073 53.736 54.840 -0.053 0.000 0.850 256 L CB 0.985 43.003 42.059 -0.068 0.000 1.398 256 L HN 0.662 nan 8.230 nan 0.000 0.412 257 D N 1.410 121.795 120.400 -0.026 0.000 2.433 257 D HA 0.088 4.727 4.640 -0.002 0.000 0.274 257 D C -1.751 174.547 176.300 -0.003 0.000 1.344 257 D CA -0.875 53.119 54.000 -0.010 0.000 0.989 257 D CB 0.183 40.978 40.800 -0.009 0.000 1.116 257 D HN 0.581 nan 8.370 nan 0.000 0.533 258 P HA -0.113 nan 4.420 nan 0.000 0.261 258 P C -0.365 176.942 177.300 0.012 0.000 1.288 258 P CA 0.185 63.290 63.100 0.008 0.000 0.751 258 P CB 0.169 31.874 31.700 0.009 0.000 1.103 259 V N 1.388 121.308 119.914 0.011 0.000 2.378 259 V HA 0.337 4.456 4.120 -0.002 0.000 0.288 259 V C 0.462 176.567 176.094 0.017 0.000 1.016 259 V CA -0.384 61.925 62.300 0.015 0.000 0.840 259 V CB 1.307 33.138 31.823 0.014 0.000 0.994 259 V HN -0.027 nan 8.190 nan 0.000 0.431 260 L N 6.184 127.422 121.223 0.026 0.000 2.805 260 L HA -0.059 4.280 4.340 -0.002 0.000 0.441 260 L C 0.209 177.107 176.870 0.046 0.000 0.964 260 L CA 0.918 55.779 54.840 0.035 0.000 1.354 260 L CB -0.816 41.258 42.059 0.025 0.000 1.671 260 L HN 0.649 nan 8.230 nan 0.000 0.411 261 L N -4.107 117.149 121.223 0.055 0.000 2.877 261 L HA 0.335 4.673 4.340 -0.002 0.000 0.275 261 L C 0.869 177.791 176.870 0.086 0.000 1.027 261 L CA 0.060 54.941 54.840 0.069 0.000 1.135 261 L CB -0.402 41.683 42.059 0.044 0.000 2.080 261 L HN 0.330 nan 8.230 nan 0.000 0.560 262 Q N 2.423 122.259 119.800 0.061 0.000 2.294 262 Q HA 0.216 4.555 4.340 -0.002 0.000 0.222 262 Q C 0.696 176.726 176.000 0.050 0.000 0.903 262 Q CA 0.805 56.638 55.803 0.051 0.000 0.966 262 Q CB -0.645 28.112 28.738 0.032 0.000 1.091 262 Q HN 0.775 nan 8.270 nan 0.000 0.438 263 M N -2.409 117.240 119.600 0.082 0.000 3.135 263 M HA 0.429 4.908 4.480 -0.002 0.000 0.218 263 M C -0.172 176.166 176.300 0.062 0.000 1.569 263 M CA 0.346 55.679 55.300 0.054 0.000 1.390 263 M CB 0.439 33.068 32.600 0.049 0.000 1.050 263 M HN -0.020 nan 8.290 nan 0.000 0.580 264 E N -0.195 120.132 120.200 0.212 0.000 2.466 264 E HA 0.579 4.927 4.350 -0.002 0.000 0.308 264 E C -0.337 176.721 176.600 0.762 0.000 0.933 264 E CA 0.353 56.947 56.400 0.323 0.000 0.800 264 E CB 1.039 30.613 29.700 -0.210 0.000 1.434 264 E HN 0.557 nan 8.360 nan 0.000 0.389 265 G N 1.564 110.607 108.800 0.406 0.000 4.167 265 G HA2 0.030 3.988 3.960 -0.002 0.000 0.201 265 G HA3 0.030 3.988 3.960 -0.002 0.000 0.201 265 G C 1.149 176.109 174.900 0.100 0.000 1.186 265 G CA 0.325 45.551 45.100 0.212 0.000 0.979 265 G HN 0.536 nan 8.290 nan 0.000 0.460 266 G N 0.941 109.800 108.800 0.098 0.000 2.499 266 G HA2 0.241 4.199 3.960 -0.002 0.000 0.221 266 G HA3 0.241 4.199 3.960 -0.002 0.000 0.221 266 G C 1.147 176.087 174.900 0.067 0.000 1.109 266 G CA 1.499 46.639 45.100 0.066 0.000 0.749 266 G HN 1.136 nan 8.290 nan 0.000 0.568 267 G N -1.184 107.678 108.800 0.104 0.000 4.126 267 G HA2 0.476 4.435 3.960 -0.002 0.000 0.282 267 G HA3 0.476 4.435 3.960 -0.002 0.000 0.282 267 G C 0.258 175.222 174.900 0.107 0.000 1.221 267 G CA 0.175 45.341 45.100 0.110 0.000 1.527 267 G HN 0.245 nan 8.290 nan 0.000 0.612 268 Q N -0.652 119.159 119.800 0.019 0.000 7.459 268 Q HA -0.108 4.231 4.340 -0.002 0.000 0.348 268 Q C 0.601 176.539 176.000 -0.102 0.000 0.940 268 Q CA 0.231 55.977 55.803 -0.095 0.000 0.553 268 Q CB -1.063 27.489 28.738 -0.309 0.000 0.367 268 Q HN 0.424 nan 8.270 nan 0.000 0.858 269 L N -0.291 120.909 121.223 -0.039 0.000 3.031 269 L HA 0.510 4.849 4.340 -0.002 0.000 0.167 269 L C -0.061 176.815 176.870 0.011 0.000 1.203 269 L CA 0.605 55.434 54.840 -0.017 0.000 0.857 269 L CB -0.724 41.330 42.059 -0.009 0.000 1.368 269 L HN 0.252 nan 8.230 nan 0.000 0.534 270 L N 1.955 123.191 121.223 0.022 0.000 2.462 270 L HA 0.509 4.848 4.340 -0.002 0.000 0.283 270 L C 0.572 177.457 176.870 0.026 0.000 1.166 270 L CA 1.249 56.105 54.840 0.027 0.000 0.964 270 L CB -0.283 41.795 42.059 0.030 0.000 1.294 270 L HN 0.685 nan 8.230 nan 0.000 0.449 271 G N 2.934 111.748 108.800 0.023 0.000 2.340 271 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.106 271 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.106 271 G C 0.584 175.494 174.900 0.017 0.000 2.445 271 G CA -0.056 45.056 45.100 0.020 0.000 1.363 271 G HN 0.763 nan 8.290 nan 0.000 0.412 272 A N -0.026 122.802 122.820 0.013 0.000 2.176 272 A HA 0.587 4.906 4.320 -0.002 0.000 0.214 272 A C 1.566 179.160 177.584 0.017 0.000 1.327 272 A CA 1.726 53.769 52.037 0.010 0.000 1.015 272 A CB -0.319 18.681 19.000 0.001 0.000 0.818 272 A HN 1.131 nan 8.150 nan 0.000 0.500 273 L N -2.910 118.326 121.223 0.021 0.000 3.406 273 L HA 0.212 4.550 4.340 -0.002 0.000 0.309 273 L C 1.691 178.577 176.870 0.027 0.000 1.159 273 L CA 0.855 55.712 54.840 0.029 0.000 1.122 273 L CB 0.284 42.369 42.059 0.042 0.000 1.633 273 L HN 0.462 nan 8.230 nan 0.000 0.607 274 Q N -1.451 118.363 119.800 0.024 0.000 2.378 274 Q HA 0.034 4.372 4.340 -0.002 0.000 0.229 274 Q C 1.344 177.356 176.000 0.020 0.000 0.882 274 Q CA 1.184 57.002 55.803 0.024 0.000 0.936 274 Q CB 0.426 29.179 28.738 0.026 0.000 1.092 274 Q HN 0.399 nan 8.270 nan 0.000 0.535 275 T N -2.570 111.995 114.554 0.018 0.000 2.971 275 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 275 T C 1.619 176.326 174.700 0.012 0.000 1.022 275 T CA 0.107 62.216 62.100 0.015 0.000 0.980 275 T CB -0.018 68.858 68.868 0.014 0.000 1.044 275 T HN 0.253 nan 8.240 nan 0.000 0.501 276 M N 1.009 120.616 119.600 0.012 0.000 2.126 276 M HA 0.067 4.545 4.480 -0.002 0.000 0.259 276 M C 0.004 176.308 176.300 0.006 0.000 1.073 276 M CA 1.891 57.196 55.300 0.008 0.000 1.103 276 M CB -0.025 32.581 32.600 0.009 0.000 1.284 276 M HN 0.312 nan 8.290 nan 0.000 0.420 277 E N -0.786 119.419 120.200 0.008 0.000 2.830 277 E HA 0.349 4.697 4.350 -0.002 0.000 0.333 277 E C -1.971 174.637 176.600 0.014 0.000 0.974 277 E CA -0.451 55.954 56.400 0.009 0.000 0.819 277 E CB 1.438 31.139 29.700 0.002 0.000 1.293 277 E HN 0.583 nan 8.360 nan 0.000 0.419 278 C N 2.542 121.854 119.300 0.020 0.000 3.209 278 C HA 0.575 5.033 4.460 -0.002 0.000 0.353 278 C C -1.684 173.324 174.990 0.031 0.000 1.436 278 C CA -0.666 58.369 59.018 0.028 0.000 1.186 278 C CB 1.445 29.209 27.740 0.041 0.000 1.550 278 C HN 0.778 nan 8.230 nan 0.000 0.435 279 R N 0.646 121.169 120.500 0.038 0.000 2.670 279 R HA 0.750 5.088 4.340 -0.002 0.000 0.289 279 R C -0.849 175.482 176.300 0.052 0.000 0.965 279 R CA -0.247 55.878 56.100 0.042 0.000 0.899 279 R CB 1.512 31.837 30.300 0.042 0.000 1.173 279 R HN 0.836 nan 8.270 nan 0.000 0.456 280 C N 0.456 119.785 119.300 0.048 0.000 3.363 280 C HA 0.872 5.330 4.460 -0.002 0.000 0.364 280 C C -0.159 174.858 174.990 0.045 0.000 2.827 280 C CA -0.507 58.541 59.018 0.050 0.000 1.656 280 C CB 1.758 29.522 27.740 0.041 0.000 3.126 280 C HN 0.583 nan 8.230 nan 0.000 0.506 281 V N 0.447 120.383 119.914 0.036 0.000 3.314 281 V HA 0.357 4.475 4.120 -0.002 0.000 0.278 281 V C -1.980 174.126 176.094 0.020 0.000 1.709 281 V CA -0.458 61.860 62.300 0.031 0.000 1.042 281 V CB 1.956 33.802 31.823 0.038 0.000 1.231 281 V HN 0.678 nan 8.190 nan 0.000 0.476 282 I N 1.707 122.287 120.570 0.017 0.000 2.502 282 I HA 0.668 4.836 4.170 -0.002 0.000 0.276 282 I C -0.294 175.827 176.117 0.008 0.000 1.057 282 I CA -0.073 61.233 61.300 0.010 0.000 1.163 282 I CB 0.906 38.912 38.000 0.011 0.000 1.288 282 I HN 0.808 nan 8.210 nan 0.000 0.479 283 E N 3.289 123.492 120.200 0.006 0.000 2.359 283 E HA 0.787 5.136 4.350 -0.002 0.000 0.266 283 E C -0.186 176.415 176.600 0.001 0.000 0.920 283 E CA -0.576 55.826 56.400 0.004 0.000 0.788 283 E CB 3.198 32.902 29.700 0.006 0.000 1.279 283 E HN 0.575 nan 8.360 nan 0.000 0.438 284 A N 1.331 124.152 122.820 0.001 0.000 2.116 284 A HA 0.035 4.353 4.320 -0.002 0.000 0.330 284 A C 0.369 177.953 177.584 -0.000 0.000 1.457 284 A CA 0.979 53.017 52.037 0.002 0.000 0.991 284 A CB 0.017 19.018 19.000 0.002 0.000 1.198 284 A HN 0.661 nan 8.150 nan 0.000 0.544 285 Q N -4.980 114.822 119.800 0.003 0.000 2.190 285 Q HA 0.587 4.925 4.340 -0.002 0.000 0.434 285 Q C 0.339 176.345 176.000 0.010 0.000 0.453 285 Q CA 0.633 56.438 55.803 0.004 0.000 1.039 285 Q CB 0.086 28.823 28.738 -0.001 0.000 0.779 285 Q HN 1.124 nan 8.270 nan 0.000 0.345 286 A N -0.858 121.971 122.820 0.015 0.000 1.633 286 A HA 0.373 4.692 4.320 -0.002 0.000 0.212 286 A C -0.563 177.040 177.584 0.031 0.000 1.823 286 A CA 0.806 52.855 52.037 0.020 0.000 1.343 286 A CB 0.639 19.649 19.000 0.017 0.000 1.309 286 A HN 0.649 nan 8.150 nan 0.000 0.404 287 V N -1.901 118.035 119.914 0.037 0.000 2.572 287 V HA 0.394 4.513 4.120 -0.002 0.000 0.274 287 V C -2.743 173.385 176.094 0.057 0.000 1.075 287 V CA -1.300 61.038 62.300 0.063 0.000 1.237 287 V CB 0.285 32.155 31.823 0.078 0.000 1.517 287 V HN 0.180 nan 8.190 nan 0.000 0.616 288 P HA 0.120 nan 4.420 nan 0.000 0.285 288 P C 1.134 178.448 177.300 0.024 0.000 1.521 288 P CA 0.252 63.364 63.100 0.020 0.000 0.792 288 P CB -0.476 31.232 31.700 0.014 0.000 1.613 289 C N -0.423 118.902 119.300 0.042 0.000 2.479 289 C HA -0.016 4.443 4.460 -0.002 0.000 0.292 289 C C 1.658 176.666 174.990 0.029 0.000 1.497 289 C CA 0.863 59.905 59.018 0.041 0.000 1.714 289 C CB -1.973 25.806 27.740 0.066 0.000 1.610 289 C HN 0.337 nan 8.230 nan 0.000 0.589 290 S N -0.227 115.479 115.700 0.010 0.000 3.884 290 S HA 0.799 5.268 4.470 -0.002 0.000 0.212 290 S C -0.299 174.267 174.600 -0.057 0.000 1.037 290 S CA 0.358 58.546 58.200 -0.021 0.000 1.611 290 S CB 0.507 63.689 63.200 -0.030 0.000 0.898 290 S HN 1.123 nan 8.310 nan 0.000 0.672 291 V N -3.147 116.695 119.914 -0.120 0.000 2.635 291 V HA 0.560 4.679 4.120 -0.002 0.000 0.260 291 V C -1.101 174.764 176.094 -0.380 0.000 1.812 291 V CA -0.605 61.583 62.300 -0.186 0.000 0.828 291 V CB 0.545 32.274 31.823 -0.156 0.000 1.364 291 V HN 1.009 nan 8.190 nan 0.000 0.434 292 T N 4.048 118.360 114.554 -0.405 0.000 2.896 292 T HA 0.833 5.181 4.350 -0.002 0.000 0.297 292 T C -1.071 173.359 174.700 -0.450 0.000 1.108 292 T CA -0.279 61.495 62.100 -0.543 0.000 1.004 292 T CB 1.581 70.311 68.868 -0.230 0.000 1.159 292 T HN 0.865 nan 8.240 nan 0.000 0.499 293 W N 1.899 123.223 121.300 0.040 0.000 2.941 293 W HA 0.714 5.373 4.660 -0.002 0.000 0.352 293 W C 0.167 176.707 176.519 0.034 0.000 1.368 293 W CA -1.006 56.351 57.345 0.021 0.000 1.232 293 W CB 0.677 30.129 29.460 -0.012 0.000 1.586 293 W HN 0.507 nan 8.180 nan 0.000 0.649 294 R N 0.301 120.980 120.500 0.299 0.000 2.885 294 R HA 0.712 5.050 4.340 -0.002 0.000 0.260 294 R C -0.439 175.940 176.300 0.131 0.000 1.107 294 R CA -1.150 55.066 56.100 0.193 0.000 0.978 294 R CB 2.660 33.056 30.300 0.160 0.000 1.227 294 R HN 0.281 nan 8.270 nan 0.000 0.473 306 W N 0.871 122.173 121.300 0.002 0.000 2.952 306 W HA 0.488 5.148 4.660 -0.001 0.000 0.270 306 W C -2.288 174.242 176.519 0.018 0.000 1.145 306 W CA -1.002 56.352 57.345 0.016 0.000 1.121 306 W CB -0.740 28.727 29.460 0.012 0.000 0.660 306 W HN 0.044 nan 8.180 nan 0.000 0.268 307 V N 2.767 122.762 119.914 0.134 0.000 2.483 307 V HA 0.371 4.490 4.120 -0.002 0.000 0.297 307 V C 0.656 176.822 176.094 0.119 0.000 1.027 307 V CA -1.180 61.183 62.300 0.105 0.000 0.855 307 V CB 1.531 33.369 31.823 0.025 0.000 0.995 307 V HN 0.445 nan 8.190 nan 0.000 0.424 308 E N 3.724 123.997 120.200 0.122 0.000 2.953 308 E HA -0.055 4.293 4.350 -0.002 0.000 0.283 308 E C -0.478 176.195 176.600 0.121 0.000 0.931 308 E CA 0.297 56.765 56.400 0.115 0.000 0.979 308 E CB 0.731 30.487 29.700 0.093 0.000 0.976 308 E HN 0.583 nan 8.360 nan 0.000 0.486 309 E N 2.405 122.698 120.200 0.154 0.000 2.390 309 E HA 0.276 4.625 4.350 -0.002 0.000 0.249 309 E C -1.538 175.163 176.600 0.167 0.000 0.981 309 E CA -1.788 54.724 56.400 0.187 0.000 0.860 309 E CB 0.742 30.652 29.700 0.349 0.000 1.278 309 E HN 0.535 nan 8.360 nan 0.000 0.416 310 P HA 0.070 nan 4.420 nan 0.000 0.213 310 P C 0.397 177.834 177.300 0.229 0.000 1.100 310 P CA 0.632 63.827 63.100 0.158 0.000 0.956 310 P CB 0.363 32.123 31.700 0.099 0.000 0.843 311 T N -0.901 113.882 114.554 0.381 0.000 2.923 311 T HA 0.677 5.025 4.350 -0.002 0.000 0.281 311 T C 0.167 175.202 174.700 0.559 0.000 0.995 311 T CA -0.483 61.903 62.100 0.476 0.000 0.985 311 T CB 1.495 70.640 68.868 0.460 0.000 1.114 311 T HN 0.086 nan 8.240 nan 0.000 0.548 312 V N -1.651 118.462 119.914 0.331 0.000 3.252 312 V HA 0.800 4.918 4.120 -0.002 0.000 0.294 312 V C -1.549 174.575 176.094 0.051 0.000 1.661 312 V CA -1.283 61.018 62.300 0.001 0.000 1.030 312 V CB 1.109 32.837 31.823 -0.158 0.000 1.131 312 V HN 1.282 nan 8.190 nan 0.000 0.480 313 L N 1.155 122.353 121.223 -0.042 0.000 2.466 313 L HA 0.976 5.315 4.340 -0.002 0.000 0.258 313 L C -1.082 175.788 176.870 -0.001 0.000 0.973 313 L CA -0.657 54.190 54.840 0.011 0.000 0.826 313 L CB 2.164 44.251 42.059 0.047 0.000 1.372 313 L HN 1.311 nan 8.230 nan 0.000 0.409 314 V N 2.367 122.294 119.914 0.022 0.000 2.919 314 V HA 0.624 4.742 4.120 -0.002 0.000 0.316 314 V C -1.124 174.986 176.094 0.027 0.000 1.077 314 V CA -0.812 61.505 62.300 0.030 0.000 0.977 314 V CB 1.889 33.746 31.823 0.057 0.000 1.039 314 V HN 0.849 nan 8.190 nan 0.000 0.441 315 L N 4.088 125.331 121.223 0.033 0.000 2.282 315 L HA 0.739 5.078 4.340 -0.002 0.000 0.288 315 L C -1.678 175.219 176.870 0.046 0.000 1.033 315 L CA -0.103 54.763 54.840 0.042 0.000 0.807 315 L CB 1.183 43.283 42.059 0.068 0.000 1.209 315 L HN 0.742 nan 8.230 nan 0.000 0.423 316 L N 4.814 126.064 121.223 0.044 0.000 2.341 316 L HA 0.628 4.967 4.340 -0.002 0.000 0.254 316 L C 0.441 177.343 176.870 0.054 0.000 1.040 316 L CA -0.450 54.415 54.840 0.042 0.000 0.837 316 L CB 2.128 44.210 42.059 0.038 0.000 1.425 316 L HN 0.692 nan 8.230 nan 0.000 0.414 317 R N -0.062 120.473 120.500 0.058 0.000 2.471 317 R HA 0.860 5.198 4.340 -0.002 0.000 0.113 317 R C -0.842 175.491 176.300 0.054 0.000 1.392 317 R CA -0.059 56.078 56.100 0.061 0.000 1.211 317 R CB 0.173 30.502 30.300 0.048 0.000 1.102 317 R HN 0.592 nan 8.270 nan 0.000 0.430 318 A N 0.977 123.855 122.820 0.096 0.000 3.355 318 A HA 0.302 4.621 4.320 -0.002 0.000 0.290 318 A C -0.439 177.286 177.584 0.236 0.000 0.973 318 A CA -0.545 51.636 52.037 0.239 0.000 0.933 318 A CB 0.206 19.330 19.000 0.206 0.000 1.138 318 A HN 0.481 nan 8.150 nan 0.000 0.490 319 E N 0.337 120.630 120.200 0.155 0.000 2.513 319 E HA 0.218 4.567 4.350 -0.002 0.000 0.225 319 E C 2.058 178.684 176.600 0.044 0.000 1.019 319 E CA 0.713 57.153 56.400 0.067 0.000 1.041 319 E CB -0.874 28.841 29.700 0.026 0.000 2.093 319 E HN 0.469 nan 8.360 nan 0.000 0.551 320 A N 1.787 124.625 122.820 0.030 0.000 2.084 320 A HA -0.206 4.113 4.320 -0.002 0.000 0.221 320 A C 1.975 179.583 177.584 0.040 0.000 1.161 320 A CA 1.596 53.634 52.037 0.001 0.000 0.653 320 A CB -1.073 17.906 19.000 -0.036 0.000 0.802 320 A HN 0.334 nan 8.150 nan 0.000 0.457 321 F N 1.873 121.812 119.950 -0.018 0.000 2.045 321 F HA -0.303 4.223 4.527 -0.002 0.000 0.297 321 F C 2.056 177.857 175.800 0.002 0.000 1.114 321 F CA 2.679 60.678 58.000 -0.003 0.000 1.207 321 F CB -1.079 37.920 39.000 -0.001 0.000 0.964 321 F HN 0.129 nan 8.300 nan 0.000 0.486 322 V N -0.203 119.288 119.914 -0.704 0.000 2.809 322 V HA -0.116 4.002 4.120 -0.002 0.000 0.256 322 V C 2.347 178.194 176.094 -0.411 0.000 1.080 322 V CA 1.555 63.308 62.300 -0.912 0.000 1.102 322 V CB -1.659 29.832 31.823 -0.553 0.000 0.705 322 V HN 0.585 nan 8.190 nan 0.000 0.475 323 S N -0.645 114.918 115.700 -0.227 0.000 2.470 323 S HA 0.181 4.649 4.470 -0.002 0.000 0.222 323 S C 1.485 176.041 174.600 -0.074 0.000 1.024 323 S CA 0.294 58.421 58.200 -0.122 0.000 0.931 323 S CB -0.365 62.785 63.200 -0.082 0.000 0.791 323 S HN 0.465 nan 8.310 nan 0.000 0.513 324 M N 1.545 121.115 119.600 -0.050 0.000 3.057 324 M HA 0.399 4.877 4.480 -0.002 0.000 0.246 324 M C -0.164 176.144 176.300 0.014 0.000 1.289 324 M CA 0.284 55.591 55.300 0.011 0.000 1.161 324 M CB -0.507 32.134 32.600 0.070 0.000 1.302 324 M HN 0.403 nan 8.290 nan 0.000 0.483 325 I N -1.656 118.892 120.570 -0.035 0.000 4.541 325 I HA 0.067 4.236 4.170 -0.002 0.000 0.337 325 I C 0.135 176.237 176.117 -0.025 0.000 1.338 325 I CA -0.010 61.276 61.300 -0.025 0.000 1.244 325 I CB 0.404 38.361 38.000 -0.073 0.000 1.417 325 I HN 0.135 nan 8.210 nan 0.000 0.501 326 D N -0.237 120.145 120.400 -0.029 0.000 2.473 326 D HA 0.071 4.710 4.640 -0.002 0.000 0.230 326 D C 0.481 176.774 176.300 -0.012 0.000 1.097 326 D CA 0.101 54.087 54.000 -0.024 0.000 0.861 326 D CB -0.161 40.617 40.800 -0.037 0.000 1.114 326 D HN 0.140 nan 8.370 nan 0.000 0.500 327 N N 1.269 119.965 118.700 -0.007 0.000 2.508 327 N HA 0.264 5.002 4.740 -0.002 0.000 0.253 327 N C 0.610 176.120 175.510 -0.000 0.000 1.145 327 N CA -0.022 53.026 53.050 -0.002 0.000 0.973 327 N CB 1.405 39.894 38.487 0.004 0.000 1.305 327 N HN 0.180 nan 8.380 nan 0.000 0.506 328 G N 2.206 111.005 108.800 -0.002 0.000 2.798 328 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.200 328 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.200 328 G C 0.276 175.175 174.900 -0.002 0.000 1.092 328 G CA -0.095 45.004 45.100 -0.002 0.000 0.800 328 G HN 0.622 nan 8.290 nan 0.000 0.566 343 L N 0.846 122.124 121.223 0.091 0.000 1.925 343 L HA 0.213 4.551 4.340 -0.002 0.000 0.215 343 L C 2.391 179.283 176.870 0.038 0.000 1.082 343 L CA 1.737 56.598 54.840 0.035 0.000 0.764 343 L CB -0.807 41.247 42.059 -0.008 0.000 0.887 343 L HN 0.333 nan 8.230 nan 0.000 0.432 344 Q N -1.338 118.485 119.800 0.038 0.000 2.157 344 Q HA 0.461 4.799 4.340 -0.002 0.000 0.235 344 Q C 0.117 176.181 176.000 0.106 0.000 0.803 344 Q CA 0.391 56.230 55.803 0.059 0.000 0.967 344 Q CB 1.726 30.488 28.738 0.039 0.000 1.150 344 Q HN 0.427 nan 8.270 nan 0.000 0.482 345 G N -0.526 108.345 108.800 0.119 0.000 2.682 345 G HA2 0.295 4.253 3.960 -0.002 0.000 0.300 345 G HA3 0.295 4.253 3.960 -0.002 0.000 0.300 345 G C -1.331 173.665 174.900 0.159 0.000 1.396 345 G CA -0.698 44.492 45.100 0.150 0.000 1.104 345 G HN 0.040 nan 8.290 nan 0.000 0.587 346 F N 2.926 122.900 119.950 0.041 0.000 2.754 346 F HA 0.217 4.742 4.527 -0.003 0.000 0.303 346 F C 1.746 177.564 175.800 0.029 0.000 1.196 346 F CA 0.512 58.531 58.000 0.031 0.000 1.416 346 F CB 0.646 39.664 39.000 0.031 0.000 1.092 346 F HN 0.334 nan 8.300 nan 0.000 0.541 347 V N -0.706 119.204 119.914 -0.007 0.000 2.788 347 V HA -0.017 4.102 4.120 -0.002 0.000 0.241 347 V C 1.201 177.241 176.094 -0.090 0.000 1.083 347 V CA 1.158 63.436 62.300 -0.038 0.000 1.103 347 V CB -0.136 31.705 31.823 0.030 0.000 0.800 347 V HN 0.240 nan 8.190 nan 0.000 0.476 348 T N 2.427 116.940 114.554 -0.068 0.000 4.216 348 T HA 0.180 4.528 4.350 -0.002 0.000 0.221 348 T C 0.318 174.925 174.700 -0.155 0.000 0.939 348 T CA 0.646 62.697 62.100 -0.081 0.000 1.218 348 T CB -0.850 67.982 68.868 -0.060 0.000 1.266 348 T HN 0.872 nan 8.240 nan 0.000 0.917 349 D N -0.085 120.197 120.400 -0.197 0.000 4.267 349 D HA -0.131 4.508 4.640 -0.002 0.000 0.255 349 D C 0.616 176.743 176.300 -0.288 0.000 0.411 349 D CA -0.410 53.416 54.000 -0.290 0.000 0.675 349 D CB -0.977 39.528 40.800 -0.492 0.000 1.609 349 D HN 0.548 nan 8.370 nan 0.000 0.108 350 I N 1.183 121.616 120.570 -0.228 0.000 4.139 350 I HA 0.079 4.248 4.170 -0.002 0.000 0.335 350 I C 0.863 176.944 176.117 -0.059 0.000 1.327 350 I CA 0.531 61.754 61.300 -0.129 0.000 1.112 350 I CB 0.635 38.587 38.000 -0.081 0.000 1.058 350 I HN -0.133 nan 8.210 nan 0.000 0.396 351 T N 1.397 115.916 114.554 -0.060 0.000 3.284 351 T HA 0.117 4.465 4.350 -0.002 0.000 0.252 351 T C 1.709 176.395 174.700 -0.023 0.000 1.144 351 T CA 0.750 62.835 62.100 -0.026 0.000 1.021 351 T CB -0.081 68.775 68.868 -0.019 0.000 0.984 351 T HN 0.403 nan 8.240 nan 0.000 0.545 352 A N 2.598 125.398 122.820 -0.034 0.000 1.825 352 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 352 A C 2.080 179.661 177.584 -0.005 0.000 1.206 352 A CA 1.209 53.234 52.037 -0.020 0.000 0.609 352 A CB -0.292 18.693 19.000 -0.026 0.000 0.851 352 A HN 0.392 nan 8.150 nan 0.000 0.445 353 K N -0.227 120.170 120.400 -0.006 0.000 2.525 353 K HA 0.109 4.427 4.320 -0.002 0.000 0.192 353 K C -0.516 176.095 176.600 0.018 0.000 1.029 353 K CA 0.812 57.104 56.287 0.008 0.000 1.029 353 K CB 0.180 32.685 32.500 0.009 0.000 0.814 353 K HN 0.313 nan 8.250 nan 0.000 0.503 354 T N 0.000 114.563 114.554 0.015 0.000 3.078 354 T HA 0.415 4.763 4.350 -0.002 0.000 0.328 354 T C -0.030 174.684 174.700 0.023 0.000 0.987 354 T CA -0.636 61.481 62.100 0.028 0.000 1.049 354 T CB 1.606 70.498 68.868 0.039 0.000 1.011 354 T HN 0.081 nan 8.240 nan 0.000 0.463 355 A N 1.451 124.287 122.820 0.026 0.000 2.252 355 A HA 0.651 4.969 4.320 -0.002 0.000 0.213 355 A C 1.742 179.345 177.584 0.031 0.000 1.188 355 A CA 0.696 52.746 52.037 0.023 0.000 0.863 355 A CB 0.189 19.200 19.000 0.018 0.000 0.893 355 A HN 0.801 nan 8.150 nan 0.000 0.495 356 G N -1.197 107.627 108.800 0.039 0.000 2.578 356 G HA2 0.084 4.043 3.960 -0.002 0.000 0.184 356 G HA3 0.084 4.043 3.960 -0.002 0.000 0.184 356 G C 1.213 176.147 174.900 0.057 0.000 1.289 356 G CA 0.471 45.597 45.100 0.044 0.000 0.847 356 G HN 0.192 nan 8.290 nan 0.000 0.880 357 K N 0.579 121.020 120.400 0.068 0.000 2.117 357 K HA -0.216 4.102 4.320 -0.002 0.000 0.215 357 K C 1.710 178.372 176.600 0.105 0.000 1.053 357 K CA 1.695 58.038 56.287 0.093 0.000 0.935 357 K CB -0.276 32.289 32.500 0.108 0.000 0.719 357 K HN 0.895 nan 8.250 nan 0.000 0.460 358 A N 0.062 122.938 122.820 0.094 0.000 3.157 358 A HA -0.134 4.184 4.320 -0.002 0.000 0.237 358 A C 0.458 178.124 177.584 0.136 0.000 1.330 358 A CA 0.624 52.720 52.037 0.098 0.000 0.992 358 A CB -2.672 16.380 19.000 0.088 0.000 1.131 358 A HN 0.450 nan 8.150 nan 0.000 0.781 359 L N -1.920 119.389 121.223 0.143 0.000 2.536 359 L HA 0.423 4.761 4.340 -0.002 0.000 0.294 359 L C 0.883 177.830 176.870 0.128 0.000 1.257 359 L CA 0.343 55.284 54.840 0.168 0.000 0.850 359 L CB -0.068 42.059 42.059 0.112 0.000 1.105 359 L HN 0.360 nan 8.230 nan 0.000 0.517 360 S N 1.623 117.404 115.700 0.134 0.000 2.298 360 S HA 0.797 5.265 4.470 -0.002 0.000 0.245 360 S C -0.158 174.456 174.600 0.022 0.000 1.230 360 S CA -0.057 58.150 58.200 0.011 0.000 1.009 360 S CB 0.693 63.808 63.200 -0.142 0.000 1.019 360 S HN 0.706 nan 8.310 nan 0.000 0.459 361 L N -0.808 120.414 121.223 -0.001 0.000 3.196 361 L HA 0.534 4.872 4.340 -0.002 0.000 0.224 361 L C -1.886 174.968 176.870 -0.026 0.000 0.998 361 L CA -0.419 54.424 54.840 0.006 0.000 1.067 361 L CB 0.525 42.597 42.059 0.022 0.000 1.467 361 L HN 0.459 nan 8.230 nan 0.000 0.412 362 V N 3.772 123.667 119.914 -0.031 0.000 2.971 362 V HA 0.877 4.995 4.120 -0.002 0.000 0.309 362 V C -1.318 174.748 176.094 -0.046 0.000 1.130 362 V CA -0.006 62.247 62.300 -0.078 0.000 0.964 362 V CB 2.199 33.962 31.823 -0.101 0.000 1.029 362 V HN 1.052 nan 8.190 nan 0.000 0.427 363 I N 4.494 125.018 120.570 -0.077 0.000 2.563 363 I HA 0.566 4.734 4.170 -0.002 0.000 0.281 363 I C -0.538 175.548 176.117 -0.053 0.000 1.110 363 I CA -0.769 60.500 61.300 -0.051 0.000 1.073 363 I CB 1.892 39.840 38.000 -0.088 0.000 1.215 363 I HN 0.354 nan 8.210 nan 0.000 0.460 364 V N 2.198 122.133 119.914 0.036 0.000 2.184 364 V HA 0.253 4.372 4.120 -0.002 0.000 0.262 364 V C 1.266 177.404 176.094 0.073 0.000 1.209 364 V CA -0.170 62.187 62.300 0.094 0.000 1.070 364 V CB 0.065 32.087 31.823 0.331 0.000 1.244 364 V HN 0.921 nan 8.190 nan 0.000 0.477 365 D N 3.818 124.225 120.400 0.012 0.000 2.600 365 D HA -0.399 4.239 4.640 -0.002 0.000 0.194 365 D C 1.173 177.490 176.300 0.027 0.000 1.040 365 D CA 2.659 56.669 54.000 0.017 0.000 0.871 365 D CB -0.206 40.586 40.800 -0.013 0.000 0.973 365 D HN 0.813 nan 8.370 nan 0.000 0.470 366 Q N -1.222 118.603 119.800 0.043 0.000 2.430 366 Q HA -0.161 4.178 4.340 -0.002 0.000 0.226 366 Q C -0.612 175.399 176.000 0.018 0.000 0.681 366 Q CA 1.332 57.156 55.803 0.036 0.000 1.295 366 Q CB -1.222 27.500 28.738 -0.026 0.000 1.294 366 Q HN 0.753 nan 8.270 nan 0.000 0.805 405 R N 1.388 121.913 120.500 0.042 0.000 2.167 405 R HA 0.192 4.531 4.340 -0.002 0.000 0.195 405 R C 1.519 177.851 176.300 0.054 0.000 1.027 405 R CA 0.979 57.112 56.100 0.056 0.000 1.114 405 R CB 0.007 30.333 30.300 0.043 0.000 1.075 405 R HN 0.332 nan 8.270 nan 0.000 0.538 406 V N -0.344 119.592 119.914 0.038 0.000 3.494 406 V HA 0.069 4.188 4.120 -0.002 0.000 0.272 406 V C -0.407 175.710 176.094 0.039 0.000 1.233 406 V CA 1.232 63.553 62.300 0.033 0.000 1.205 406 V CB -0.444 31.393 31.823 0.023 0.000 0.958 406 V HN 0.257 nan 8.190 nan 0.000 0.495 407 D N 0.188 120.620 120.400 0.052 0.000 2.480 407 D HA 0.346 4.985 4.640 -0.002 0.000 0.276 407 D C 1.249 177.596 176.300 0.078 0.000 1.294 407 D CA 0.767 54.797 54.000 0.051 0.000 0.829 407 D CB 1.287 42.107 40.800 0.034 0.000 1.242 407 D HN 0.604 nan 8.370 nan 0.000 0.513 408 A N 0.754 123.646 122.820 0.121 0.000 2.610 408 A HA 0.142 4.460 4.320 -0.002 0.000 0.291 408 A C 1.084 178.813 177.584 0.242 0.000 1.116 408 A CA -0.159 52.027 52.037 0.248 0.000 0.963 408 A CB 0.599 19.786 19.000 0.312 0.000 1.220 408 A HN -0.037 nan 8.150 nan 0.000 0.530 409 E N -0.406 119.867 120.200 0.121 0.000 2.514 409 E HA 0.031 4.380 4.350 -0.002 0.000 0.215 409 E C 0.865 177.503 176.600 0.062 0.000 0.946 409 E CA 0.032 56.468 56.400 0.061 0.000 1.038 409 E CB 0.281 29.998 29.700 0.029 0.000 1.069 409 E HN 0.483 nan 8.360 nan 0.000 0.503 410 E N 0.536 120.783 120.200 0.077 0.000 2.150 410 E HA -0.067 4.282 4.350 -0.002 0.000 0.193 410 E C 1.595 178.255 176.600 0.100 0.000 0.985 410 E CA 0.845 57.288 56.400 0.071 0.000 0.814 410 E CB 0.157 29.894 29.700 0.061 0.000 0.752 410 E HN 0.261 nan 8.360 nan 0.000 0.466 411 A N 0.560 123.475 122.820 0.158 0.000 2.209 411 A HA -0.082 4.236 4.320 -0.002 0.000 0.212 411 A C 1.966 179.688 177.584 0.230 0.000 1.158 411 A CA 0.815 52.987 52.037 0.225 0.000 0.742 411 A CB -0.197 19.019 19.000 0.360 0.000 0.790 411 A HN 0.253 nan 8.150 nan 0.000 0.472 412 L N -2.732 118.572 121.223 0.135 0.000 2.749 412 L HA 0.321 4.659 4.340 -0.002 0.000 0.242 412 L C 0.863 177.756 176.870 0.038 0.000 1.103 412 L CA 0.280 55.156 54.840 0.060 0.000 0.906 412 L CB 0.103 42.142 42.059 -0.033 0.000 1.228 412 L HN 0.085 nan 8.230 nan 0.000 0.517 413 V N -1.425 118.514 119.914 0.041 0.000 2.052 413 V HA 0.433 4.552 4.120 -0.002 0.000 0.281 413 V C -0.163 175.944 176.094 0.021 0.000 1.668 413 V CA 0.286 62.598 62.300 0.020 0.000 1.621 413 V CB -1.039 30.794 31.823 0.017 0.000 1.488 413 V HN 0.522 nan 8.190 nan 0.000 0.513 414 D N 1.405 121.822 120.400 0.028 0.000 4.570 414 D HA 0.103 4.742 4.640 -0.002 0.000 0.218 414 D C 0.187 176.553 176.300 0.110 0.000 1.436 414 D CA 0.065 54.086 54.000 0.036 0.000 0.881 414 D CB 0.108 40.971 40.800 0.105 0.000 1.344 414 D HN 0.512 nan 8.370 nan 0.000 0.934 415 L N -0.071 121.181 121.223 0.049 0.000 2.919 415 L HA 0.143 4.481 4.340 -0.002 0.000 0.169 415 L C 2.282 179.192 176.870 0.066 0.000 1.228 415 L CA -0.316 54.586 54.840 0.103 0.000 0.862 415 L CB -0.841 41.264 42.059 0.077 0.000 1.313 415 L HN -0.025 nan 8.230 nan 0.000 0.526 416 Q N 1.426 121.232 119.800 0.010 0.000 2.389 416 Q HA -0.038 4.300 4.340 -0.002 0.000 0.204 416 Q C 1.687 177.657 176.000 -0.051 0.000 0.944 416 Q CA 1.083 56.892 55.803 0.009 0.000 0.908 416 Q CB -0.275 28.471 28.738 0.014 0.000 1.002 416 Q HN 0.529 nan 8.270 nan 0.000 0.493 417 L N 1.001 122.131 121.223 -0.155 0.000 2.814 417 L HA -0.130 4.208 4.340 -0.002 0.000 0.248 417 L C 0.845 177.433 176.870 -0.470 0.000 1.169 417 L CA 0.707 55.372 54.840 -0.292 0.000 0.872 417 L CB -0.180 41.660 42.059 -0.365 0.000 1.029 417 L HN 0.304 nan 8.230 nan 0.000 0.452 418 H N -2.726 116.357 119.070 0.022 0.000 3.734 418 H HA 0.331 4.885 4.556 -0.002 0.000 0.253 418 H C 0.059 175.397 175.328 0.017 0.000 1.072 418 H CA 0.358 56.417 56.048 0.019 0.000 1.147 418 H CB 0.977 30.752 29.762 0.021 0.000 1.495 418 H HN 0.157 nan 8.280 nan 0.000 0.588 419 T N 0.063 114.686 114.554 0.115 0.000 2.749 419 T HA 0.217 4.566 4.350 -0.002 0.000 0.310 419 T C -0.468 174.264 174.700 0.055 0.000 1.496 419 T CA -0.944 61.202 62.100 0.076 0.000 1.006 419 T CB 2.510 71.420 68.868 0.071 0.000 1.457 419 T HN -0.080 nan 8.240 nan 0.000 0.497 420 E N 0.640 120.869 120.200 0.049 0.000 2.442 420 E HA 0.467 4.816 4.350 -0.002 0.000 0.260 420 E C 0.371 177.002 176.600 0.051 0.000 1.148 420 E CA 0.711 57.139 56.400 0.048 0.000 0.976 420 E CB 0.098 29.830 29.700 0.052 0.000 0.967 420 E HN 1.154 nan 8.360 nan 0.000 0.454 421 A N 0.511 123.361 122.820 0.050 0.000 2.435 421 A HA 0.026 4.345 4.320 -0.002 0.000 0.686 421 A C -0.867 176.739 177.584 0.038 0.000 0.138 421 A CA -0.617 51.449 52.037 0.049 0.000 0.024 421 A CB -0.470 18.563 19.000 0.055 0.000 3.974 421 A HN 0.324 nan 8.150 nan 0.000 0.548 422 Q N -0.846 118.973 119.800 0.031 0.000 2.831 422 Q HA 0.900 5.239 4.340 -0.002 0.000 0.322 422 Q C -0.502 175.510 176.000 0.019 0.000 0.923 422 Q CA 0.224 56.045 55.803 0.029 0.000 0.767 422 Q CB 1.982 30.745 28.738 0.043 0.000 1.469 422 Q HN 2.644 nan 8.270 nan 0.000 0.496 423 A N 1.125 123.949 122.820 0.007 0.000 2.401 423 A HA 0.249 4.567 4.320 -0.002 0.000 0.313 423 A C -1.086 176.422 177.584 -0.127 0.000 1.013 423 A CA -0.614 51.383 52.037 -0.066 0.000 1.034 423 A CB 0.788 19.747 19.000 -0.068 0.000 1.324 423 A HN 0.326 nan 8.150 nan 0.000 0.366 424 Q N 1.621 121.265 119.800 -0.259 0.000 2.315 424 Q HA 0.116 4.454 4.340 -0.002 0.000 0.289 424 Q C 1.360 177.198 176.000 -0.270 0.000 1.044 424 Q CA 0.334 55.959 55.803 -0.296 0.000 0.920 424 Q CB 0.401 28.841 28.738 -0.497 0.000 1.214 424 Q HN 0.949 nan 8.270 nan 0.000 0.392 425 I N 0.643 121.091 120.570 -0.203 0.000 2.800 425 I HA -0.159 4.010 4.170 -0.002 0.000 0.266 425 I C 0.713 176.725 176.117 -0.175 0.000 1.249 425 I CA 0.292 61.468 61.300 -0.206 0.000 1.458 425 I CB -0.762 37.118 38.000 -0.200 0.000 1.093 425 I HN 0.321 nan 8.210 nan 0.000 0.466 426 V N -0.565 119.232 119.914 -0.195 0.000 3.637 426 V HA -0.293 3.826 4.120 -0.002 0.000 0.519 426 V C 0.004 176.048 176.094 -0.083 0.000 0.682 426 V CA 0.442 62.648 62.300 -0.157 0.000 2.075 426 V CB -0.973 30.784 31.823 -0.110 0.000 2.490 426 V HN 0.657 nan 8.190 nan 0.000 0.513 427 Q N 0.266 120.038 119.800 -0.045 0.000 3.112 427 Q HA 0.648 4.986 4.340 -0.002 0.000 0.300 427 Q C -0.564 175.452 176.000 0.027 0.000 0.760 427 Q CA 0.907 56.706 55.803 -0.008 0.000 0.979 427 Q CB 1.551 30.282 28.738 -0.012 0.000 1.512 427 Q HN 1.165 nan 8.270 nan 0.000 0.378 428 S N -1.655 114.087 115.700 0.070 0.000 2.616 428 S HA 0.055 4.523 4.470 -0.002 0.000 0.272 428 S C -1.335 173.441 174.600 0.292 0.000 0.994 428 S CA -0.628 57.654 58.200 0.137 0.000 1.002 428 S CB -0.430 62.825 63.200 0.092 0.000 1.269 428 S HN 0.546 nan 8.310 nan 0.000 0.466 429 W N 1.382 122.670 121.300 -0.019 0.000 2.519 429 W HA 0.209 4.868 4.660 -0.001 0.000 0.313 429 W C 1.237 177.754 176.519 -0.003 0.000 1.156 429 W CA 0.718 58.056 57.345 -0.012 0.000 1.394 429 W CB -0.177 29.280 29.460 -0.006 0.000 1.154 429 W HN 0.715 nan 8.180 nan 0.000 0.498 430 K N 2.294 122.743 120.400 0.080 0.000 1.925 430 K HA -0.137 4.181 4.320 -0.002 0.000 0.216 430 K C 0.188 176.762 176.600 -0.044 0.000 1.159 430 K CA 0.951 57.224 56.287 -0.023 0.000 1.219 430 K CB -0.215 32.304 32.500 0.031 0.000 1.143 430 K HN 0.132 nan 8.250 nan 0.000 0.258 431 E N 1.963 122.090 120.200 -0.120 0.000 2.655 431 E HA -0.024 4.325 4.350 -0.002 0.000 0.212 431 E C 0.086 176.639 176.600 -0.078 0.000 0.927 431 E CA -0.201 56.158 56.400 -0.067 0.000 1.406 431 E CB 0.144 29.808 29.700 -0.059 0.000 1.385 431 E HN 0.496 nan 8.360 nan 0.000 0.748 432 L N 1.683 122.766 121.223 -0.234 0.000 3.314 432 L HA -0.074 4.265 4.340 -0.002 0.000 0.281 432 L C 0.539 177.355 176.870 -0.089 0.000 1.427 432 L CA 1.068 55.769 54.840 -0.231 0.000 1.172 432 L CB -0.580 41.178 42.059 -0.502 0.000 1.433 432 L HN 0.243 nan 8.230 nan 0.000 0.436 433 A N 1.185 124.026 122.820 0.035 0.000 2.734 433 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 433 A C 0.907 178.559 177.584 0.112 0.000 2.545 433 A CA 0.100 52.189 52.037 0.088 0.000 1.733 433 A CB -0.840 18.179 19.000 0.032 0.000 0.273 433 A HN 0.548 nan 8.150 nan 0.000 0.538 434 D N -0.722 119.730 120.400 0.087 0.000 2.368 434 D HA 0.334 4.972 4.640 -0.002 0.000 0.250 434 D C 0.390 176.805 176.300 0.192 0.000 1.142 434 D CA 1.444 55.497 54.000 0.089 0.000 0.925 434 D CB -0.390 40.441 40.800 0.053 0.000 0.896 434 D HN 0.641 nan 8.370 nan 0.000 0.525 435 F N -1.664 118.310 119.950 0.040 0.000 3.348 435 F HA -0.018 4.508 4.527 -0.002 0.000 0.380 435 F C 0.613 176.515 175.800 0.171 0.000 1.182 435 F CA 0.130 58.171 58.000 0.068 0.000 0.790 435 F CB 0.491 39.490 39.000 -0.002 0.000 1.777 435 F HN -0.157 nan 8.300 nan 0.000 0.478 436 T N -1.358 113.464 114.554 0.446 0.000 3.028 436 T HA 0.166 4.515 4.350 -0.002 0.000 0.262 436 T C 0.650 175.564 174.700 0.356 0.000 0.916 436 T CA 0.766 63.178 62.100 0.521 0.000 0.873 436 T CB 0.292 69.320 68.868 0.267 0.000 1.232 436 T HN 0.310 nan 8.240 nan 0.000 0.529 437 C N 0.905 120.321 119.300 0.193 0.000 3.637 437 C HA 0.616 5.075 4.460 -0.002 0.000 0.439 437 C C 2.804 177.810 174.990 0.026 0.000 1.443 437 C CA 0.028 59.087 59.018 0.069 0.000 2.037 437 C CB -0.417 27.352 27.740 0.048 0.000 2.957 437 C HN 0.613 nan 8.230 nan 0.000 0.669 438 A N 1.228 124.086 122.820 0.063 0.000 1.877 438 A HA 0.026 4.344 4.320 -0.002 0.000 0.216 438 A C 0.762 178.364 177.584 0.029 0.000 1.186 438 A CA 1.124 53.175 52.037 0.024 0.000 0.620 438 A CB -0.673 18.336 19.000 0.015 0.000 0.822 438 A HN 0.598 nan 8.150 nan 0.000 0.443 439 F N 0.644 120.538 119.950 -0.093 0.000 2.403 439 F HA 0.406 4.933 4.527 -0.001 0.000 0.320 439 F C 1.277 177.073 175.800 -0.007 0.000 1.176 439 F CA 1.065 59.011 58.000 -0.090 0.000 1.206 439 F CB 0.733 39.642 39.000 -0.152 0.000 1.235 439 F HN 0.796 nan 8.300 nan 0.000 0.565 440 T N -0.108 113.608 114.554 -1.396 0.000 14.046 440 T HA -0.252 4.096 4.350 -0.002 0.000 0.419 440 T C 0.338 174.720 174.700 -0.530 0.000 1.445 440 T CA 0.428 61.938 62.100 -0.984 0.000 2.342 440 T CB -1.829 66.702 68.868 -0.561 0.000 2.759 440 T HN 1.115 nan 8.240 nan 0.000 0.313 441 K N 4.004 124.223 120.400 -0.303 0.000 2.202 441 K HA 0.639 4.958 4.320 -0.002 0.000 0.238 441 K C 1.358 177.881 176.600 -0.129 0.000 1.070 441 K CA 0.003 56.175 56.287 -0.191 0.000 0.859 441 K CB 0.232 32.666 32.500 -0.109 0.000 1.140 441 K HN 2.122 nan 8.250 nan 0.000 0.515 442 A N -0.559 122.204 122.820 -0.095 0.000 4.761 442 A HA -0.256 4.063 4.320 -0.002 0.000 0.265 442 A C 1.242 178.757 177.584 -0.116 0.000 2.279 442 A CA 0.906 52.895 52.037 -0.080 0.000 0.716 442 A CB -2.327 16.654 19.000 -0.031 0.000 1.057 442 A HN 1.571 nan 8.150 nan 0.000 0.318 443 V N -0.311 119.534 119.914 -0.114 0.000 3.546 443 V HA 0.515 4.633 4.120 -0.002 0.000 0.272 443 V C 1.464 177.476 176.094 -0.137 0.000 1.228 443 V CA 1.857 64.088 62.300 -0.115 0.000 1.184 443 V CB -1.056 30.712 31.823 -0.091 0.000 0.886 443 V HN 2.306 nan 8.190 nan 0.000 0.508 444 A N 1.249 123.966 122.820 -0.172 0.000 2.358 444 A HA 0.387 4.706 4.320 -0.002 0.000 0.232 444 A C 1.012 178.492 177.584 -0.173 0.000 1.498 444 A CA 0.715 52.615 52.037 -0.228 0.000 1.400 444 A CB -0.778 18.048 19.000 -0.291 0.000 0.852 444 A HN 0.998 nan 8.150 nan 0.000 0.605 445 E N -3.546 116.576 120.200 -0.130 0.000 0.349 445 E HA 0.172 4.520 4.350 -0.002 0.000 0.132 445 E C 0.527 177.075 176.600 -0.086 0.000 2.527 445 E CA 0.115 56.455 56.400 -0.100 0.000 1.495 445 E CB -0.831 28.794 29.700 -0.125 0.000 0.416 445 E HN 0.728 nan 8.360 nan 0.000 0.901 446 A N 0.236 122.998 122.820 -0.096 0.000 1.704 446 A HA 0.408 4.726 4.320 -0.002 0.000 0.211 446 A C -1.777 175.750 177.584 -0.096 0.000 1.792 446 A CA 0.493 52.480 52.037 -0.083 0.000 1.264 446 A CB -1.374 17.587 19.000 -0.065 0.000 1.235 446 A HN 0.340 nan 8.150 nan 0.000 0.440 451 L N 0.988 122.213 121.223 0.004 0.000 2.322 451 L HA 0.747 5.086 4.340 -0.002 0.000 0.269 451 L C 0.880 177.759 176.870 0.016 0.000 1.012 451 L CA -0.442 54.405 54.840 0.011 0.000 0.815 451 L CB 2.111 44.178 42.059 0.013 0.000 1.295 451 L HN 0.473 nan 8.230 nan 0.000 0.438 452 R N -0.605 119.908 120.500 0.022 0.000 3.296 452 R HA 0.313 4.652 4.340 -0.002 0.000 0.114 452 R C -0.924 175.394 176.300 0.030 0.000 1.534 452 R CA -0.621 55.493 56.100 0.024 0.000 1.220 452 R CB -0.386 29.925 30.300 0.018 0.000 1.141 452 R HN 0.602 nan 8.270 nan 0.000 0.426 453 D N 2.271 122.685 120.400 0.023 0.000 2.390 453 D HA 0.144 4.782 4.640 -0.002 0.000 0.249 453 D C -0.445 175.873 176.300 0.030 0.000 1.144 453 D CA 0.315 54.328 54.000 0.020 0.000 0.880 453 D CB 1.159 41.966 40.800 0.012 0.000 1.182 453 D HN 0.181 nan 8.370 nan 0.000 0.451 454 E N 0.526 120.747 120.200 0.035 0.000 2.375 454 E HA 0.181 4.530 4.350 -0.002 0.000 0.280 454 E C -0.191 176.438 176.600 0.049 0.000 0.972 454 E CA -0.718 55.716 56.400 0.057 0.000 0.782 454 E CB 1.869 31.625 29.700 0.093 0.000 1.229 454 E HN 0.627 nan 8.360 nan 0.000 0.439 455 T N -0.736 113.862 114.554 0.074 0.000 2.640 455 T HA 0.009 4.358 4.350 -0.002 0.000 0.316 455 T C 1.299 176.040 174.700 0.069 0.000 1.036 455 T CA 0.840 62.980 62.100 0.066 0.000 1.009 455 T CB 0.312 69.227 68.868 0.078 0.000 1.017 455 T HN 0.391 nan 8.240 nan 0.000 0.530 456 T N 0.968 115.555 114.554 0.055 0.000 2.718 456 T HA -0.083 4.265 4.350 -0.002 0.000 0.266 456 T C 0.721 175.509 174.700 0.147 0.000 1.033 456 T CA 1.238 63.368 62.100 0.050 0.000 1.151 456 T CB -0.719 68.176 68.868 0.045 0.000 0.853 456 T HN 0.475 nan 8.240 nan 0.000 0.466 457 F N 0.578 120.532 119.950 0.006 0.000 2.527 457 F HA 0.290 4.816 4.527 -0.001 0.000 0.316 457 F C 1.879 177.731 175.800 0.086 0.000 1.258 457 F CA 0.532 58.557 58.000 0.042 0.000 1.314 457 F CB 0.199 39.220 39.000 0.035 0.000 1.200 457 F HN 0.121 nan 8.300 nan 0.000 0.577 458 S N -0.870 114.903 115.700 0.122 0.000 1.670 458 S HA -0.220 4.248 4.470 -0.002 0.000 0.245 458 S C 0.177 174.858 174.600 0.136 0.000 0.926 458 S CA 0.192 58.478 58.200 0.144 0.000 1.287 458 S CB -1.751 61.577 63.200 0.213 0.000 1.553 458 S HN 0.367 nan 8.310 nan 0.000 0.527 459 F N 1.857 121.748 119.950 -0.098 0.000 2.352 459 F HA 0.459 4.986 4.527 0.000 0.000 0.304 459 F C 2.075 177.801 175.800 -0.124 0.000 1.215 459 F CA 0.125 58.068 58.000 -0.095 0.000 1.121 459 F CB 0.389 39.347 39.000 -0.069 0.000 1.329 459 F HN 0.507 nan 8.300 nan 0.000 0.528 460 C N 0.375 119.592 119.300 -0.138 0.000 4.326 460 C HA -0.164 4.295 4.460 -0.002 0.000 0.284 460 C C -0.301 174.590 174.990 -0.166 0.000 1.419 460 C CA 0.091 59.034 59.018 -0.126 0.000 1.920 460 C CB -3.400 24.304 27.740 -0.060 0.000 1.306 460 C HN 0.552 nan 8.230 nan 0.000 0.786 461 L N -3.612 117.474 121.223 -0.227 0.000 2.529 461 L HA 0.861 5.200 4.340 -0.002 0.000 0.260 461 L C 0.007 176.738 176.870 -0.230 0.000 0.997 461 L CA 0.055 54.779 54.840 -0.192 0.000 0.885 461 L CB 0.702 42.675 42.059 -0.142 0.000 1.185 461 L HN 0.031 nan 8.230 nan 0.000 0.442 462 E N 1.263 121.324 120.200 -0.232 0.000 2.876 462 E HA 0.190 4.538 4.350 -0.002 0.000 0.286 462 E C -0.294 176.182 176.600 -0.206 0.000 1.128 462 E CA 0.697 56.970 56.400 -0.212 0.000 2.071 462 E CB 0.635 30.190 29.700 -0.241 0.000 2.256 462 E HN 0.549 nan 8.360 nan 0.000 1.056 463 S N 0.701 116.251 115.700 -0.250 0.000 2.565 463 S HA 0.508 4.976 4.470 -0.002 0.000 0.269 463 S C -1.992 172.448 174.600 -0.267 0.000 1.153 463 S CA -0.754 57.298 58.200 -0.246 0.000 0.835 463 S CB 1.860 64.881 63.200 -0.299 0.000 1.122 463 S HN -0.014 nan 8.310 nan 0.000 0.462 464 D N 1.113 121.398 120.400 -0.191 0.000 2.228 464 D HA 0.337 4.976 4.640 -0.002 0.000 0.247 464 D C 0.338 176.566 176.300 -0.120 0.000 0.995 464 D CA -0.523 53.382 54.000 -0.159 0.000 0.903 464 D CB 0.713 41.495 40.800 -0.028 0.000 1.205 464 D HN 0.769 nan 8.370 nan 0.000 0.459 465 W N 1.427 122.701 121.300 -0.044 0.000 2.359 465 W HA -0.087 4.568 4.660 -0.008 0.000 0.275 465 W C 1.556 178.055 176.519 -0.033 0.000 1.217 465 W CA 0.788 58.110 57.345 -0.039 0.000 1.196 465 W CB -0.114 29.326 29.460 -0.034 0.000 1.129 465 W HN 0.471 nan 8.180 nan 0.000 0.566 466 A N -0.794 122.128 122.820 0.169 0.000 2.600 466 A HA 0.459 4.777 4.320 -0.002 0.000 0.252 466 A C 1.038 178.647 177.584 0.042 0.000 1.200 466 A CA 0.109 52.202 52.037 0.094 0.000 0.981 466 A CB -0.594 18.460 19.000 0.091 0.000 1.207 466 A HN 0.012 nan 8.150 nan 0.000 0.577 467 G N 0.302 109.112 108.800 0.017 0.000 2.346 467 G HA2 0.518 4.476 3.960 -0.002 0.000 0.275 467 G HA3 0.518 4.476 3.960 -0.002 0.000 0.275 467 G C 0.515 175.407 174.900 -0.014 0.000 1.190 467 G CA 0.553 45.648 45.100 -0.009 0.000 1.015 467 G HN 1.448 nan 8.290 nan 0.000 0.441 468 G N 1.263 110.060 108.800 -0.004 0.000 2.496 468 G HA2 0.176 4.135 3.960 -0.002 0.000 0.220 468 G HA3 0.176 4.135 3.960 -0.002 0.000 0.220 468 G C -0.417 174.486 174.900 0.005 0.000 3.253 468 G CA -0.772 44.326 45.100 -0.004 0.000 0.843 468 G HN 0.913 nan 8.290 nan 0.000 0.512 469 V N 1.657 121.577 119.914 0.010 0.000 2.475 469 V HA 0.099 4.218 4.120 -0.002 0.000 0.292 469 V C 1.181 177.283 176.094 0.014 0.000 1.003 469 V CA 0.351 62.661 62.300 0.016 0.000 1.120 469 V CB 0.831 32.670 31.823 0.025 0.000 0.937 469 V HN 0.704 nan 8.190 nan 0.000 0.476 470 K N 5.734 126.142 120.400 0.013 0.000 2.412 470 K HA 0.384 4.703 4.320 -0.002 0.000 0.281 470 K C -0.491 176.118 176.600 0.015 0.000 1.027 470 K CA 0.069 56.363 56.287 0.011 0.000 0.989 470 K CB 0.786 33.292 32.500 0.009 0.000 0.935 470 K HN 0.634 nan 8.250 nan 0.000 0.475 471 V N 0.576 120.498 119.914 0.013 0.000 3.160 471 V HA 0.662 4.780 4.120 -0.002 0.000 0.310 471 V C -1.381 174.719 176.094 0.010 0.000 1.181 471 V CA -0.920 61.389 62.300 0.015 0.000 1.047 471 V CB 2.121 33.955 31.823 0.019 0.000 1.068 471 V HN 0.884 nan 8.190 nan 0.000 0.441 472 D N 1.714 122.120 120.400 0.010 0.000 2.269 472 D HA 0.392 5.031 4.640 -0.002 0.000 0.244 472 D C 1.295 177.598 176.300 0.005 0.000 0.992 472 D CA -0.672 53.332 54.000 0.006 0.000 0.894 472 D CB 2.277 43.081 40.800 0.006 0.000 1.248 472 D HN 0.526 nan 8.370 nan 0.000 0.468 473 L N 0.590 121.815 121.223 0.002 0.000 2.071 473 L HA -0.317 4.022 4.340 -0.002 0.000 0.244 473 L C 1.676 178.547 176.870 0.001 0.000 1.107 473 L CA 2.371 57.211 54.840 0.000 0.000 0.838 473 L CB -1.447 40.612 42.059 -0.000 0.000 0.936 473 L HN 0.716 nan 8.230 nan 0.000 0.445 474 A N -0.232 122.589 122.820 0.001 0.000 2.698 474 A HA -0.040 4.278 4.320 -0.002 0.000 0.232 474 A C 1.015 178.601 177.584 0.004 0.000 1.437 474 A CA 0.794 52.833 52.037 0.002 0.000 1.345 474 A CB -0.511 18.491 19.000 0.004 0.000 1.102 474 A HN 0.617 nan 8.150 nan 0.000 0.524 475 G N 0.580 109.382 108.800 0.004 0.000 2.821 475 G HA2 0.458 4.417 3.960 -0.002 0.000 0.289 475 G HA3 0.458 4.417 3.960 -0.002 0.000 0.289 475 G C 0.225 175.132 174.900 0.013 0.000 0.771 475 G CA -0.077 45.027 45.100 0.006 0.000 1.908 475 G HN 0.744 nan 8.290 nan 0.000 0.539 476 R N 0.768 121.277 120.500 0.015 0.000 2.561 476 R HA 0.510 4.848 4.340 -0.002 0.000 0.266 476 R C 0.212 176.527 176.300 0.025 0.000 1.091 476 R CA -0.020 56.093 56.100 0.021 0.000 0.927 476 R CB 1.901 32.211 30.300 0.018 0.000 1.240 476 R HN 0.803 nan 8.270 nan 0.000 0.449 477 G N 2.268 111.089 108.800 0.034 0.000 2.151 477 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.156 477 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.156 477 G C -0.054 174.879 174.900 0.054 0.000 1.017 477 G CA 0.073 45.196 45.100 0.038 0.000 0.686 477 G HN 0.469 nan 8.290 nan 0.000 0.503 478 L N -1.161 120.107 121.223 0.074 0.000 2.953 478 L HA 0.506 4.844 4.340 -0.002 0.000 0.258 478 L C 2.798 179.776 176.870 0.179 0.000 1.100 478 L CA 0.754 55.662 54.840 0.112 0.000 0.971 478 L CB -0.813 41.299 42.059 0.089 0.000 1.474 478 L HN 0.269 nan 8.230 nan 0.000 0.540 479 A N 2.216 125.128 122.820 0.153 0.000 1.865 479 A HA -0.343 3.976 4.320 -0.002 0.000 0.244 479 A C 2.095 179.762 177.584 0.139 0.000 1.984 479 A CA 3.172 55.306 52.037 0.163 0.000 0.785 479 A CB -1.140 17.917 19.000 0.095 0.000 0.849 479 A HN 0.417 nan 8.150 nan 0.000 0.501 480 L N -1.346 119.927 121.223 0.083 0.000 2.005 480 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 480 L C 2.307 179.209 176.870 0.054 0.000 1.072 480 L CA 1.770 56.633 54.840 0.039 0.000 0.744 480 L CB -1.883 40.191 42.059 0.026 0.000 0.895 480 L HN 0.143 nan 8.230 nan 0.000 0.433 481 V N -0.714 119.260 119.914 0.099 0.000 2.215 481 V HA -0.331 3.787 4.120 -0.002 0.000 0.249 481 V C 1.636 177.840 176.094 0.184 0.000 1.054 481 V CA 1.780 64.149 62.300 0.115 0.000 1.012 481 V CB -1.039 30.861 31.823 0.130 0.000 0.639 481 V HN 0.745 nan 8.190 nan 0.000 0.448 482 W N 2.881 124.191 121.300 0.018 0.000 2.007 482 W HA -0.112 4.545 4.660 -0.005 0.000 0.525 482 W C 1.394 177.928 176.519 0.026 0.000 0.683 482 W CA 0.916 58.277 57.345 0.027 0.000 2.211 482 W CB -0.156 29.323 29.460 0.033 0.000 1.103 482 W HN 0.357 nan 8.180 nan 0.000 0.241 483 R N 1.869 122.218 120.500 -0.251 0.000 2.050 483 R HA -0.182 4.156 4.340 -0.002 0.000 0.028 483 R C 1.746 177.960 176.300 -0.145 0.000 0.823 483 R CA 1.014 56.905 56.100 -0.348 0.000 3.466 483 R CB -1.040 29.094 30.300 -0.277 0.000 0.738 483 R HN 0.435 nan 8.270 nan 0.000 0.575 484 R N 1.695 122.158 120.500 -0.062 0.000 2.276 484 R HA -0.039 4.299 4.340 -0.002 0.000 0.243 484 R C 1.624 177.924 176.300 -0.000 0.000 1.161 484 R CA 2.321 58.409 56.100 -0.021 0.000 1.007 484 R CB -0.064 30.241 30.300 0.007 0.000 0.867 484 R HN 0.506 nan 8.270 nan 0.000 0.472 485 Q N -0.327 119.486 119.800 0.022 0.000 2.302 485 Q HA 0.034 4.372 4.340 -0.002 0.000 0.202 485 Q C 1.791 177.804 176.000 0.022 0.000 0.936 485 Q CA 0.735 56.573 55.803 0.058 0.000 0.886 485 Q CB 0.351 29.185 28.738 0.161 0.000 0.986 485 Q HN 0.494 nan 8.270 nan 0.000 0.487 486 I N 1.155 121.690 120.570 -0.058 0.000 3.291 486 I HA -0.179 3.989 4.170 -0.002 0.000 0.279 486 I C 2.473 178.558 176.117 -0.055 0.000 1.294 486 I CA 0.515 61.764 61.300 -0.084 0.000 1.428 486 I CB -0.637 37.238 38.000 -0.208 0.000 1.070 486 I HN 0.286 nan 8.210 nan 0.000 0.478 487 Q N 3.012 122.786 119.800 -0.043 0.000 1.900 487 Q HA -0.243 4.095 4.340 -0.002 0.000 0.219 487 Q C 1.116 177.109 176.000 -0.012 0.000 1.012 487 Q CA 1.928 57.715 55.803 -0.027 0.000 0.876 487 Q CB -0.483 28.244 28.738 -0.017 0.000 0.952 487 Q HN 0.607 nan 8.270 nan 0.000 0.419 488 Q N 1.099 120.899 119.800 -0.000 0.000 2.871 488 Q HA 0.012 4.351 4.340 -0.002 0.000 0.218 488 Q C -0.280 175.726 176.000 0.010 0.000 1.204 488 Q CA 0.363 56.171 55.803 0.009 0.000 0.922 488 Q CB -0.160 28.586 28.738 0.013 0.000 1.751 488 Q HN 0.332 nan 8.270 nan 0.000 0.476 489 L N 1.062 122.287 121.223 0.004 0.000 3.431 489 L HA 0.214 4.553 4.340 -0.002 0.000 0.316 489 L C 0.073 176.945 176.870 0.004 0.000 1.305 489 L CA -0.054 54.790 54.840 0.007 0.000 0.995 489 L CB -0.688 41.374 42.059 0.004 0.000 1.411 489 L HN 0.495 nan 8.230 nan 0.000 0.610 490 N N 0.022 118.724 118.700 0.004 0.000 1.742 490 N HA -0.329 4.409 4.740 -0.002 0.000 0.162 490 N C -0.031 175.478 175.510 -0.003 0.000 0.678 490 N CA 1.232 54.284 53.050 0.002 0.000 1.210 490 N CB -0.667 37.822 38.487 0.003 0.000 1.358 490 N HN 0.148 nan 8.380 nan 0.000 0.440 491 R N 1.388 121.886 120.500 -0.004 0.000 4.418 491 R HA 0.124 4.462 4.340 -0.002 0.000 0.152 491 R C -1.065 175.226 176.300 -0.016 0.000 1.972 491 R CA 0.442 56.537 56.100 -0.008 0.000 1.476 491 R CB -0.925 29.370 30.300 -0.008 0.000 1.239 491 R HN 0.234 nan 8.270 nan 0.000 0.707 492 V N -0.211 119.693 119.914 -0.017 0.000 2.443 492 V HA 0.469 4.587 4.120 -0.002 0.000 0.293 492 V C -0.212 175.865 176.094 -0.029 0.000 1.021 492 V CA -0.608 61.676 62.300 -0.027 0.000 0.848 492 V CB 2.143 33.950 31.823 -0.027 0.000 0.998 492 V HN 0.323 nan 8.190 nan 0.000 0.424 493 S N 3.573 119.249 115.700 -0.039 0.000 2.603 493 S HA 0.455 4.923 4.470 -0.002 0.000 0.274 493 S C 0.791 175.361 174.600 -0.049 0.000 1.168 493 S CA -0.808 57.370 58.200 -0.037 0.000 0.963 493 S CB 1.699 64.883 63.200 -0.028 0.000 1.078 493 S HN 0.674 nan 8.310 nan 0.000 0.477 494 L N 1.940 123.132 121.223 -0.051 0.000 2.391 494 L HA -0.333 4.006 4.340 -0.002 0.000 0.219 494 L C 2.238 179.077 176.870 -0.052 0.000 1.093 494 L CA 1.591 56.398 54.840 -0.055 0.000 0.792 494 L CB -0.752 41.283 42.059 -0.041 0.000 0.888 494 L HN 0.728 nan 8.230 nan 0.000 0.443 495 E N 0.239 120.413 120.200 -0.044 0.000 2.070 495 E HA -0.254 4.094 4.350 -0.002 0.000 0.197 495 E C 1.884 178.451 176.600 -0.056 0.000 1.004 495 E CA 2.454 58.829 56.400 -0.043 0.000 0.805 495 E CB 0.018 29.698 29.700 -0.035 0.000 0.744 495 E HN 0.747 nan 8.360 nan 0.000 0.451 496 M N -2.633 116.928 119.600 -0.065 0.000 3.103 496 M HA 0.371 4.849 4.480 -0.002 0.000 0.208 496 M C 1.849 178.085 176.300 -0.107 0.000 1.849 496 M CA 0.474 55.727 55.300 -0.078 0.000 1.378 496 M CB 0.065 32.628 32.600 -0.063 0.000 1.142 496 M HN -0.112 nan 8.290 nan 0.000 0.600 497 A N 0.167 122.925 122.820 -0.103 0.000 2.253 497 A HA 0.166 4.485 4.320 -0.002 0.000 0.203 497 A C 1.813 179.290 177.584 -0.178 0.000 1.272 497 A CA 1.369 53.324 52.037 -0.137 0.000 0.847 497 A CB -0.779 18.158 19.000 -0.105 0.000 0.772 497 A HN 0.597 nan 8.150 nan 0.000 0.494 498 S N -2.313 113.293 115.700 -0.156 0.000 2.787 498 S HA 0.392 4.860 4.470 -0.002 0.000 0.255 498 S C 1.439 175.952 174.600 -0.144 0.000 1.051 498 S CA 0.579 58.678 58.200 -0.170 0.000 1.124 498 S CB -0.001 63.126 63.200 -0.121 0.000 1.104 498 S HN 0.729 nan 8.310 nan 0.000 0.623 499 A N 0.888 123.629 122.820 -0.132 0.000 2.206 499 A HA 0.213 4.531 4.320 -0.002 0.000 0.211 499 A C 1.631 179.125 177.584 -0.150 0.000 1.158 499 A CA 1.217 53.185 52.037 -0.116 0.000 0.761 499 A CB -0.396 18.544 19.000 -0.098 0.000 0.801 499 A HN 0.651 nan 8.150 nan 0.000 0.473 500 V N -3.822 115.970 119.914 -0.202 0.000 3.379 500 V HA 0.066 4.185 4.120 -0.002 0.000 0.249 500 V C 1.675 177.634 176.094 -0.224 0.000 1.184 500 V CA 0.659 62.795 62.300 -0.272 0.000 1.106 500 V CB -0.321 31.324 31.823 -0.296 0.000 0.826 500 V HN 0.075 nan 8.190 nan 0.000 0.465 501 V N 1.848 121.608 119.914 -0.257 0.000 3.592 501 V HA 0.136 4.254 4.120 -0.002 0.000 0.272 501 V C 1.260 177.341 176.094 -0.022 0.000 1.228 501 V CA 1.333 63.500 62.300 -0.221 0.000 1.173 501 V CB -1.227 30.312 31.823 -0.473 0.000 0.873 501 V HN 0.596 nan 8.190 nan 0.000 0.476 502 N N 0.677 119.367 118.700 -0.017 0.000 2.635 502 N HA 0.509 5.248 4.740 -0.002 0.000 0.307 502 N C 0.368 175.927 175.510 0.082 0.000 1.433 502 N CA 0.677 53.746 53.050 0.031 0.000 0.973 502 N CB 0.831 39.316 38.487 -0.005 0.000 1.304 502 N HN 0.335 nan 8.380 nan 0.000 0.507 503 A N -0.532 122.402 122.820 0.190 0.000 2.025 503 A HA 0.114 4.432 4.320 -0.002 0.000 0.162 503 A C -0.956 176.972 177.584 0.573 0.000 1.995 503 A CA -0.092 52.150 52.037 0.342 0.000 1.547 503 A CB -0.001 19.199 19.000 0.332 0.000 1.629 503 A HN 0.142 nan 8.150 nan 0.000 0.309 504 Y N 0.406 120.796 120.300 0.150 0.000 2.495 504 Y HA 0.385 4.933 4.550 -0.003 0.000 0.362 504 Y C -2.285 173.978 175.900 0.605 0.000 0.956 504 Y CA -2.823 55.442 58.100 0.275 0.000 1.127 504 Y CB 0.245 38.867 38.460 0.270 0.000 1.173 504 Y HN 0.169 nan 8.280 nan 0.000 0.639 505 P HA -0.138 nan 4.420 nan 0.000 0.216 505 P C 0.747 178.106 177.300 0.098 0.000 1.153 505 P CA 1.450 64.839 63.100 0.482 0.000 0.858 505 P CB 0.496 32.328 31.700 0.221 0.000 0.789 506 S N -2.349 113.267 115.700 -0.140 0.000 2.608 506 S HA 0.378 4.846 4.470 -0.002 0.000 0.291 506 S C -1.826 172.348 174.600 -0.710 0.000 1.146 506 S CA -2.268 55.662 58.200 -0.450 0.000 1.043 506 S CB 0.530 63.594 63.200 -0.227 0.000 1.037 506 S HN -0.234 nan 8.310 nan 0.000 0.520 507 P HA -0.188 nan 4.420 nan 0.000 0.205 507 P C 1.457 178.594 177.300 -0.271 0.000 1.164 507 P CA 1.465 64.219 63.100 -0.576 0.000 0.938 507 P CB -0.031 31.426 31.700 -0.405 0.000 0.777 508 Q N -0.574 119.111 119.800 -0.191 0.000 2.207 508 Q HA -0.222 4.117 4.340 -0.002 0.000 0.215 508 Q C 2.182 178.130 176.000 -0.086 0.000 1.006 508 Q CA 1.654 57.393 55.803 -0.107 0.000 0.903 508 Q CB -1.737 26.945 28.738 -0.093 0.000 0.947 508 Q HN 0.382 nan 8.270 nan 0.000 0.414 509 L N -0.215 120.933 121.223 -0.124 0.000 1.937 509 L HA -0.157 4.181 4.340 -0.002 0.000 0.213 509 L C 2.515 179.344 176.870 -0.069 0.000 1.077 509 L CA 0.888 55.656 54.840 -0.119 0.000 0.758 509 L CB -1.016 40.968 42.059 -0.126 0.000 0.888 509 L HN 0.205 nan 8.230 nan 0.000 0.433 510 L N 0.891 122.126 121.223 0.019 0.000 2.040 510 L HA -0.246 4.093 4.340 -0.002 0.000 0.228 510 L C 2.544 179.555 176.870 0.235 0.000 1.092 510 L CA 2.721 57.706 54.840 0.242 0.000 0.805 510 L CB -0.491 41.821 42.059 0.422 0.000 0.905 510 L HN 0.365 nan 8.230 nan 0.000 0.443 511 V N -3.134 116.934 119.914 0.256 0.000 3.444 511 V HA -0.133 3.986 4.120 -0.002 0.000 0.271 511 V C 2.333 178.548 176.094 0.202 0.000 1.188 511 V CA 0.825 63.334 62.300 0.349 0.000 1.168 511 V CB -0.405 31.521 31.823 0.173 0.000 0.810 511 V HN 0.490 nan 8.190 nan 0.000 0.500 512 Q N 1.938 121.783 119.800 0.075 0.000 1.948 512 Q HA -0.190 4.149 4.340 -0.002 0.000 0.205 512 Q C 2.297 178.326 176.000 0.048 0.000 0.992 512 Q CA 2.761 58.575 55.803 0.020 0.000 0.849 512 Q CB -0.557 28.144 28.738 -0.061 0.000 0.918 512 Q HN 0.668 nan 8.270 nan 0.000 0.421 513 A N -0.544 122.279 122.820 0.005 0.000 2.067 513 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 513 A C 1.905 179.572 177.584 0.139 0.000 1.158 513 A CA 0.761 52.820 52.037 0.036 0.000 0.661 513 A CB -0.921 18.075 19.000 -0.008 0.000 0.801 513 A HN 0.589 nan 8.150 nan 0.000 0.452 514 Y N -0.263 120.087 120.300 0.083 0.000 2.569 514 Y HA -0.199 4.349 4.550 -0.003 0.000 0.293 514 Y C 2.438 178.382 175.900 0.074 0.000 1.144 514 Y CA 0.604 58.765 58.100 0.102 0.000 1.321 514 Y CB 0.267 38.797 38.460 0.117 0.000 0.982 514 Y HN 0.407 nan 8.280 nan 0.000 0.558 515 Q N -0.750 119.170 119.800 0.200 0.000 2.250 515 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 515 Q C 1.277 177.336 176.000 0.099 0.000 0.941 515 Q CA 0.751 56.623 55.803 0.114 0.000 0.872 515 Q CB -0.110 28.668 28.738 0.066 0.000 0.965 515 Q HN 0.372 nan 8.270 nan 0.000 0.480 516 Q N 0.407 120.270 119.800 0.105 0.000 2.253 516 Q HA 0.039 4.377 4.340 -0.002 0.000 0.210 516 Q C -0.127 175.948 176.000 0.125 0.000 0.907 516 Q CA -0.075 55.783 55.803 0.092 0.000 0.948 516 Q CB -0.498 28.285 28.738 0.075 0.000 1.033 516 Q HN 0.374 nan 8.270 nan 0.000 0.471 517 C N -0.445 118.948 119.300 0.155 0.000 2.252 517 C HA 0.465 4.923 4.460 -0.002 0.000 0.342 517 C C 0.724 175.818 174.990 0.173 0.000 1.110 517 C CA -2.006 57.124 59.018 0.187 0.000 1.581 517 C CB -2.098 25.794 27.740 0.253 0.000 2.087 517 C HN 0.360 nan 8.230 nan 0.000 0.500 518 F N 3.210 123.183 119.950 0.039 0.000 2.503 518 F HA -0.031 4.494 4.527 -0.003 0.000 0.263 518 F C 1.882 177.686 175.800 0.008 0.000 0.923 518 F CA 1.775 59.787 58.000 0.020 0.000 1.154 518 F CB 0.396 39.405 39.000 0.015 0.000 0.922 518 F HN 0.886 nan 8.300 nan 0.000 0.658 519 S N 1.264 117.027 115.700 0.105 0.000 4.073 519 S HA -0.366 4.103 4.470 -0.002 0.000 0.520 519 S C 1.257 175.919 174.600 0.102 0.000 1.032 519 S CA 1.601 59.854 58.200 0.087 0.000 3.251 519 S CB -0.531 62.778 63.200 0.182 0.000 2.230 519 S HN 0.897 nan 8.310 nan 0.000 0.258 520 D N -0.647 119.809 120.400 0.094 0.000 2.470 520 D HA 0.155 4.794 4.640 -0.002 0.000 0.238 520 D C 0.446 176.741 176.300 -0.009 0.000 1.054 520 D CA 0.234 54.237 54.000 0.004 0.000 0.896 520 D CB 0.226 41.018 40.800 -0.012 0.000 1.118 520 D HN 0.146 nan 8.370 nan 0.000 0.497 521 K N 0.677 121.097 120.400 0.033 0.000 2.598 521 K HA 0.234 4.553 4.320 -0.002 0.000 0.226 521 K C -0.048 176.561 176.600 0.014 0.000 1.156 521 K CA -0.043 56.249 56.287 0.009 0.000 1.122 521 K CB 0.561 33.062 32.500 0.002 0.000 1.739 521 K HN -0.004 nan 8.250 nan 0.000 0.472 522 E N -0.147 120.073 120.200 0.033 0.000 2.067 522 E HA 0.033 4.381 4.350 -0.002 0.000 0.219 522 E C 1.022 177.663 176.600 0.068 0.000 1.054 522 E CA 0.197 56.622 56.400 0.042 0.000 1.472 522 E CB 0.320 30.080 29.700 0.100 0.000 3.768 522 E HN 0.224 nan 8.360 nan 0.000 1.006 523 R N 1.029 121.565 120.500 0.059 0.000 2.115 523 R HA -0.001 4.337 4.340 -0.002 0.000 0.230 523 R C 2.291 178.576 176.300 -0.024 0.000 1.111 523 R CA 1.326 57.445 56.100 0.032 0.000 0.976 523 R CB 0.061 30.320 30.300 -0.068 0.000 0.870 523 R HN 0.187 nan 8.270 nan 0.000 0.445 524 Q N 1.171 120.921 119.800 -0.083 0.000 1.994 524 Q HA -0.134 4.204 4.340 -0.002 0.000 0.198 524 Q C -0.110 175.927 176.000 0.061 0.000 0.976 524 Q CA 1.642 57.416 55.803 -0.048 0.000 0.828 524 Q CB 0.111 28.820 28.738 -0.048 0.000 0.894 524 Q HN 0.312 nan 8.270 nan 0.000 0.432 525 N N 0.248 118.969 118.700 0.035 0.000 3.228 525 N HA 0.092 4.831 4.740 -0.002 0.000 0.289 525 N C -0.235 175.286 175.510 0.018 0.000 1.419 525 N CA -0.035 53.032 53.050 0.029 0.000 1.088 525 N CB 0.779 39.273 38.487 0.011 0.000 1.357 525 N HN 0.124 nan 8.380 nan 0.000 0.504 526 L N -0.041 121.198 121.223 0.026 0.000 2.599 526 L HA 0.284 4.622 4.340 -0.002 0.000 0.230 526 L C 0.152 176.999 176.870 -0.037 0.000 1.141 526 L CA 0.603 55.441 54.840 -0.004 0.000 0.877 526 L CB -0.719 41.326 42.059 -0.024 0.000 1.009 526 L HN 0.604 nan 8.230 nan 0.000 0.447 527 L N -1.255 119.945 121.223 -0.037 0.000 2.625 527 L HA 0.360 4.698 4.340 -0.002 0.000 0.255 527 L C 0.819 177.660 176.870 -0.048 0.000 1.493 527 L CA -0.076 54.725 54.840 -0.065 0.000 0.796 527 L CB 0.680 42.688 42.059 -0.085 0.000 1.064 527 L HN -0.060 nan 8.230 nan 0.000 0.516 528 A N -0.683 122.114 122.820 -0.039 0.000 1.999 528 A HA 0.064 4.382 4.320 -0.002 0.000 0.200 528 A C 0.894 178.456 177.584 -0.035 0.000 1.363 528 A CA 0.111 52.129 52.037 -0.033 0.000 0.844 528 A CB 0.057 19.043 19.000 -0.024 0.000 0.954 528 A HN 0.460 nan 8.150 nan 0.000 0.481 529 D N 1.568 121.947 120.400 -0.036 0.000 2.662 529 D HA 0.295 4.933 4.640 -0.002 0.000 0.228 529 D C -0.261 176.018 176.300 -0.036 0.000 1.090 529 D CA 0.693 54.674 54.000 -0.031 0.000 1.118 529 D CB -0.469 40.315 40.800 -0.026 0.000 1.129 529 D HN 0.399 nan 8.370 nan 0.000 0.472 530 I N -1.531 119.017 120.570 -0.037 0.000 2.608 530 I HA 0.064 4.232 4.170 -0.002 0.000 0.303 530 I C -0.680 175.414 176.117 -0.038 0.000 1.865 530 I CA -0.788 60.487 61.300 -0.041 0.000 0.936 530 I CB 1.109 39.075 38.000 -0.057 0.000 1.476 530 I HN 0.071 nan 8.210 nan 0.000 0.610 531 Q N 2.255 122.034 119.800 -0.035 0.000 2.288 531 Q HA 0.555 4.894 4.340 -0.002 0.000 0.256 531 Q C 0.624 176.603 176.000 -0.034 0.000 0.835 531 Q CA 0.503 56.287 55.803 -0.031 0.000 0.958 531 Q CB 1.771 30.495 28.738 -0.024 0.000 1.125 531 Q HN 0.645 nan 8.270 nan 0.000 0.513 532 V N -0.985 118.907 119.914 -0.038 0.000 0.437 532 V HA -0.243 3.876 4.120 -0.002 0.000 0.092 532 V C 0.093 176.167 176.094 -0.032 0.000 2.572 532 V CA 1.416 63.692 62.300 -0.041 0.000 3.729 532 V CB -0.851 30.948 31.823 -0.041 0.000 0.998 532 V HN 0.336 nan 8.190 nan 0.000 1.050 533 R N 1.392 121.877 120.500 -0.026 0.000 2.204 533 R HA 0.563 4.901 4.340 -0.002 0.000 0.341 533 R C -0.078 176.211 176.300 -0.018 0.000 1.035 533 R CA -0.333 55.755 56.100 -0.021 0.000 0.887 533 R CB 1.029 31.319 30.300 -0.018 0.000 1.114 533 R HN 0.345 nan 8.270 nan 0.000 0.473 534 R N 1.144 121.634 120.500 -0.016 0.000 2.451 534 R HA 0.348 4.686 4.340 -0.002 0.000 0.307 534 R C -0.319 175.975 176.300 -0.010 0.000 0.965 534 R CA -0.317 55.775 56.100 -0.013 0.000 0.865 534 R CB 1.954 32.246 30.300 -0.014 0.000 1.174 534 R HN 0.917 nan 8.270 nan 0.000 0.455 535 G N 3.823 112.618 108.800 -0.009 0.000 2.419 535 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.228 535 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.228 535 G C -0.548 174.348 174.900 -0.007 0.000 1.177 535 G CA -0.281 44.815 45.100 -0.007 0.000 0.876 535 G HN 0.710 nan 8.290 nan 0.000 0.493 542 S N 0.623 116.314 115.700 -0.015 0.000 2.952 542 S HA 0.338 4.807 4.470 -0.002 0.000 0.238 542 S C -0.045 174.546 174.600 -0.015 0.000 0.780 542 S CA -0.353 57.838 58.200 -0.015 0.000 1.150 542 S CB -0.400 62.789 63.200 -0.018 0.000 1.320 542 S HN 0.838 nan 8.310 nan 0.000 0.540 543 R N -0.455 120.037 120.500 -0.013 0.000 4.214 543 R HA -0.075 4.264 4.340 -0.002 0.000 0.259 543 R C -1.298 174.993 176.300 -0.014 0.000 0.241 543 R CA -0.655 55.437 56.100 -0.013 0.000 0.904 543 R CB -0.766 29.527 30.300 -0.012 0.000 1.173 543 R HN 0.192 nan 8.270 nan 0.000 0.469 544 R N 0.992 121.484 120.500 -0.013 0.000 2.474 544 R HA 0.689 5.028 4.340 -0.002 0.000 0.295 544 R C -0.311 175.979 176.300 -0.016 0.000 0.980 544 R CA -0.603 55.489 56.100 -0.014 0.000 0.934 544 R CB 0.724 31.017 30.300 -0.012 0.000 1.101 544 R HN 0.486 nan 8.270 nan 0.000 0.469 545 I N -1.284 119.275 120.570 -0.019 0.000 3.322 545 I HA 0.948 5.116 4.170 -0.002 0.000 0.313 545 I C 0.643 176.749 176.117 -0.019 0.000 1.129 545 I CA -0.706 60.582 61.300 -0.020 0.000 0.963 545 I CB 2.286 40.271 38.000 -0.026 0.000 1.273 545 I HN 0.598 nan 8.210 nan 0.000 0.473 546 G N 0.714 109.504 108.800 -0.017 0.000 1.927 546 G HA2 0.098 4.056 3.960 -0.002 0.000 0.076 546 G HA3 0.098 4.056 3.960 -0.002 0.000 0.076 546 G C -2.494 172.400 174.900 -0.009 0.000 0.850 546 G CA 0.551 45.641 45.100 -0.016 0.000 1.089 546 G HN 0.480 nan 8.290 nan 0.000 0.317 547 P HA 0.136 nan 4.420 nan 0.000 0.211 547 P C 1.240 178.548 177.300 0.012 0.000 1.188 547 P CA 1.884 64.986 63.100 0.002 0.000 0.904 547 P CB -0.393 31.307 31.700 -0.000 0.000 0.765 548 E N -0.163 120.044 120.200 0.012 0.000 2.527 548 E HA -0.066 4.283 4.350 -0.002 0.000 0.204 548 E C 0.980 177.594 176.600 0.023 0.000 1.132 548 E CA 0.726 57.137 56.400 0.019 0.000 0.905 548 E CB -0.791 28.917 29.700 0.014 0.000 0.875 548 E HN 0.117 nan 8.360 nan 0.000 0.548 549 L N -0.389 120.845 121.223 0.020 0.000 2.878 549 L HA 0.214 4.552 4.340 -0.002 0.000 0.253 549 L C 1.649 178.537 176.870 0.029 0.000 1.135 549 L CA 0.512 55.363 54.840 0.017 0.000 0.943 549 L CB -0.088 41.971 42.059 -0.001 0.000 1.307 549 L HN 0.266 nan 8.230 nan 0.000 0.545 550 S N -0.481 115.242 115.700 0.039 0.000 2.540 550 S HA 0.070 4.539 4.470 -0.002 0.000 0.218 550 S C 1.800 176.476 174.600 0.125 0.000 0.977 550 S CA -0.074 58.161 58.200 0.057 0.000 0.918 550 S CB 0.394 63.610 63.200 0.026 0.000 0.806 550 S HN 0.320 nan 8.310 nan 0.000 0.496 551 R N 1.017 121.595 120.500 0.131 0.000 2.080 551 R HA 0.180 4.519 4.340 -0.002 0.000 0.222 551 R C 1.508 177.941 176.300 0.220 0.000 1.107 551 R CA 0.545 56.773 56.100 0.213 0.000 0.980 551 R CB -0.119 30.284 30.300 0.172 0.000 0.879 551 R HN 0.280 nan 8.270 nan 0.000 0.439 552 R N 0.313 120.895 120.500 0.136 0.000 2.425 552 R HA -0.070 4.268 4.340 -0.002 0.000 0.206 552 R C 0.971 177.346 176.300 0.126 0.000 1.117 552 R CA 0.514 56.677 56.100 0.106 0.000 1.098 552 R CB -0.160 30.177 30.300 0.063 0.000 0.843 552 R HN 0.278 nan 8.270 nan 0.000 0.480 553 I N -2.257 118.430 120.570 0.195 0.000 3.194 553 I HA -0.084 4.085 4.170 -0.002 0.000 0.271 553 I C 1.799 178.184 176.117 0.448 0.000 1.150 553 I CA 0.172 61.644 61.300 0.287 0.000 1.440 553 I CB -0.488 37.654 38.000 0.236 0.000 1.276 553 I HN -0.025 nan 8.210 nan 0.000 0.457 554 Y N 2.153 122.642 120.300 0.315 0.000 1.967 554 Y HA -0.251 4.298 4.550 -0.002 0.000 0.260 554 Y C 1.351 177.277 175.900 0.043 0.000 1.181 554 Y CA 1.350 59.557 58.100 0.178 0.000 1.097 554 Y CB -0.636 37.895 38.460 0.118 0.000 0.934 554 Y HN -0.076 nan 8.280 nan 0.000 0.492 555 L N 0.392 121.545 121.223 -0.116 0.000 2.456 555 L HA -0.074 4.265 4.340 -0.002 0.000 0.246 555 L C 1.694 178.513 176.870 -0.085 0.000 1.238 555 L CA 0.884 55.584 54.840 -0.233 0.000 0.826 555 L CB 0.362 42.348 42.059 -0.121 0.000 1.150 555 L HN 0.552 nan 8.230 nan 0.000 0.514 556 Q N 0.076 119.828 119.800 -0.080 0.000 2.118 556 Q HA -0.279 4.060 4.340 -0.002 0.000 0.194 556 Q C 0.195 176.200 176.000 0.008 0.000 0.710 556 Q CA 1.986 57.778 55.803 -0.019 0.000 1.487 556 Q CB -0.334 28.418 28.738 0.025 0.000 1.927 556 Q HN 0.518 nan 8.270 nan 0.000 0.642 557 M N -2.216 117.370 119.600 -0.024 0.000 2.313 557 M HA 0.242 4.720 4.480 -0.002 0.000 0.400 557 M C 0.193 176.368 176.300 -0.208 0.000 0.989 557 M CA 1.055 56.372 55.300 0.029 0.000 0.977 557 M CB 0.665 33.430 32.600 0.275 0.000 1.808 557 M HN 0.176 nan 8.290 nan 0.000 0.613 558 T N -2.285 112.044 114.554 -0.375 0.000 3.536 558 T HA 0.112 4.461 4.350 -0.002 0.000 0.242 558 T C 0.716 175.196 174.700 -0.367 0.000 0.980 558 T CA 0.078 61.876 62.100 -0.503 0.000 1.132 558 T CB 0.905 69.421 68.868 -0.588 0.000 1.185 558 T HN 0.071 nan 8.240 nan 0.000 0.374 559 T N 2.095 116.319 114.554 -0.551 0.000 2.910 559 T HA 0.400 4.749 4.350 -0.002 0.000 0.293 559 T C 1.217 175.789 174.700 -0.212 0.000 1.015 559 T CA -0.324 61.566 62.100 -0.349 0.000 1.094 559 T CB 0.745 69.353 68.868 -0.433 0.000 0.968 559 T HN 0.258 nan 8.240 nan 0.000 0.521 560 L N 3.189 124.343 121.223 -0.115 0.000 2.187 560 L HA -0.062 4.277 4.340 -0.002 0.000 0.213 560 L C 0.913 177.750 176.870 -0.055 0.000 1.100 560 L CA 1.414 56.212 54.840 -0.071 0.000 0.765 560 L CB -0.048 41.987 42.059 -0.040 0.000 0.904 560 L HN 0.656 nan 8.230 nan 0.000 0.437 561 Q N 1.258 121.022 119.800 -0.060 0.000 2.276 561 Q HA 0.066 4.405 4.340 -0.002 0.000 0.267 561 Q C -1.692 174.320 176.000 0.019 0.000 1.135 561 Q CA -0.934 54.862 55.803 -0.011 0.000 0.910 561 Q CB 0.188 28.924 28.738 -0.002 0.000 1.271 561 Q HN 0.161 nan 8.270 nan 0.000 0.417 562 P HA 0.019 nan 4.420 nan 0.000 0.249 562 P C -0.594 176.805 177.300 0.165 0.000 1.544 562 P CA 0.473 63.623 63.100 0.084 0.000 0.932 562 P CB 0.462 32.215 31.700 0.087 0.000 1.524 563 H N -1.014 118.063 119.070 0.012 0.000 3.947 563 H HA 0.191 4.746 4.556 -0.003 0.000 0.269 563 H C -1.320 174.016 175.328 0.014 0.000 1.133 563 H CA -0.266 55.795 56.048 0.023 0.000 1.123 563 H CB -0.072 29.705 29.762 0.026 0.000 3.514 563 H HN 0.082 nan 8.280 nan 0.000 0.726 564 L N 2.271 123.528 121.223 0.057 0.000 2.318 564 L HA 0.379 4.717 4.340 -0.002 0.000 0.277 564 L C -0.001 176.863 176.870 -0.010 0.000 1.008 564 L CA -0.265 54.590 54.840 0.026 0.000 0.846 564 L CB 1.192 43.276 42.059 0.042 0.000 1.220 564 L HN 0.039 nan 8.230 nan 0.000 0.423 565 S N 5.812 121.491 115.700 -0.034 0.000 3.544 565 S HA 0.166 4.634 4.470 -0.002 0.000 0.227 565 S C 0.552 175.147 174.600 -0.007 0.000 1.387 565 S CA -0.595 57.586 58.200 -0.033 0.000 1.182 565 S CB -1.114 62.053 63.200 -0.055 0.000 1.243 565 S HN 0.600 nan 8.310 nan 0.000 0.467 566 L N 1.347 122.576 121.223 0.009 0.000 4.341 566 L HA -0.264 4.075 4.340 -0.002 0.000 0.487 566 L C 1.609 178.492 176.870 0.022 0.000 1.044 566 L CA 0.656 55.512 54.840 0.027 0.000 0.641 566 L CB -1.852 40.227 42.059 0.034 0.000 1.535 566 L HN 0.479 nan 8.230 nan 0.000 0.745 567 D N -0.361 120.050 120.400 0.018 0.000 2.239 567 D HA -0.171 4.467 4.640 -0.002 0.000 0.202 567 D C 0.654 176.967 176.300 0.022 0.000 0.993 567 D CA 1.556 55.565 54.000 0.015 0.000 0.874 567 D CB 0.464 41.273 40.800 0.015 0.000 0.922 567 D HN 0.772 nan 8.370 nan 0.000 0.464 568 S N 0.000 115.719 115.700 0.032 0.000 2.498 568 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 568 S CA 0.000 58.223 58.200 0.039 0.000 1.107 568 S CB 0.000 63.219 63.200 0.032 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517