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 2oj6_1_B DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VNDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS FT 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 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P C 0.000 177.303 177.300 0.004 0.000 1.155 294 P CA 0.000 63.103 63.100 0.005 0.000 0.800 294 P CB 0.000 31.702 31.700 0.004 0.000 0.726 295 N N 1.455 120.156 118.700 0.002 0.000 2.398 295 N HA 0.090 4.835 4.740 0.008 0.000 0.188 295 N C 0.271 175.778 175.510 -0.004 0.000 1.122 295 N CA 0.215 53.264 53.050 -0.002 0.000 0.866 295 N CB 0.460 38.945 38.487 -0.004 0.000 0.970 295 N HN 0.324 nan 8.380 nan 0.000 0.462 296 L N 0.634 121.856 121.223 -0.001 0.000 2.342 296 L HA 0.542 4.887 4.340 0.008 0.000 0.271 296 L C -0.085 176.788 176.870 0.005 0.000 1.008 296 L CA -0.898 53.938 54.840 -0.007 0.000 0.818 296 L CB 1.753 43.807 42.059 -0.008 0.000 1.296 296 L HN -0.127 nan 8.230 nan 0.000 0.427 297 R N 2.033 122.529 120.500 -0.007 0.000 2.502 297 R HA 0.246 4.591 4.340 0.008 0.000 0.300 297 R C -1.003 175.302 176.300 0.007 0.000 0.984 297 R CA -0.891 55.219 56.100 0.018 0.000 0.882 297 R CB 1.828 32.132 30.300 0.007 0.000 1.180 297 R HN 0.477 nan 8.270 nan 0.000 0.444 298 Y N 5.599 125.862 120.300 -0.063 0.000 2.904 298 Y HA -0.056 4.499 4.550 0.008 0.000 0.336 298 Y C -0.825 174.979 175.900 -0.159 0.000 1.263 298 Y CA -0.247 57.800 58.100 -0.089 0.000 1.547 298 Y CB 0.696 39.130 38.460 -0.042 0.000 1.272 298 Y HN 0.461 nan 8.280 nan 0.000 0.596 299 P HA 0.051 nan 4.420 nan 0.000 0.253 299 P C -0.457 176.457 177.300 -0.643 0.000 1.260 299 P CA 0.394 62.697 63.100 -1.329 0.000 0.800 299 P CB 0.089 30.718 31.700 -1.784 0.000 1.162 300 I N 1.173 121.520 120.570 -0.372 0.000 2.529 300 I HA 0.432 4.607 4.170 0.008 0.000 0.284 300 I C 0.778 176.829 176.117 -0.109 0.000 1.082 300 I CA -0.927 60.249 61.300 -0.206 0.000 1.406 300 I CB 0.337 38.249 38.000 -0.147 0.000 1.405 300 I HN -0.015 nan 8.210 nan 0.000 0.548 301 A N 5.375 128.153 122.820 -0.069 0.000 2.609 301 A HA 0.345 4.670 4.320 0.008 0.000 0.291 301 A C -0.803 176.777 177.584 -0.006 0.000 1.096 301 A CA -0.735 51.294 52.037 -0.013 0.000 0.684 301 A CB 1.344 20.354 19.000 0.018 0.000 1.282 301 A HN 0.677 nan 8.150 nan 0.000 0.412 302 D N 1.115 121.521 120.400 0.009 0.000 2.382 302 D HA 0.337 4.982 4.640 0.008 0.000 0.259 302 D C -0.958 175.350 176.300 0.013 0.000 1.224 302 D CA 0.617 54.623 54.000 0.009 0.000 0.894 302 D CB 0.673 41.481 40.800 0.013 0.000 1.127 302 D HN 0.171 nan 8.370 nan 0.000 0.487 303 V N 3.669 123.587 119.914 0.008 0.000 2.443 303 V HA 0.068 4.192 4.120 0.008 0.000 0.293 303 V C 0.566 176.666 176.094 0.010 0.000 1.021 303 V CA -0.566 61.741 62.300 0.012 0.000 0.848 303 V CB 1.195 33.024 31.823 0.009 0.000 0.998 303 V HN 0.793 nan 8.190 nan 0.000 0.424 304 S N 2.984 118.691 115.700 0.013 0.000 3.427 304 S HA -0.187 4.287 4.470 0.008 0.000 0.373 304 S C 1.304 175.908 174.600 0.007 0.000 0.973 304 S CA 1.223 59.429 58.200 0.010 0.000 1.218 304 S CB -1.641 61.565 63.200 0.009 0.000 0.912 304 S HN 2.730 nan 8.310 nan 0.000 0.483 305 G N -1.496 107.308 108.800 0.007 0.000 2.176 305 G HA2 0.082 4.047 3.960 0.008 0.000 0.253 305 G HA3 0.082 4.047 3.960 0.008 0.000 0.253 305 G C 0.847 175.749 174.900 0.002 0.000 0.979 305 G CA 0.428 45.531 45.100 0.005 0.000 0.641 305 G HN 2.065 nan 8.290 nan 0.000 0.530 306 G N -0.984 107.816 108.800 0.001 0.000 2.932 306 G HA2 0.686 4.651 3.960 0.008 0.000 0.283 306 G HA3 0.686 4.651 3.960 0.008 0.000 0.283 306 G C -0.346 174.550 174.900 -0.006 0.000 1.336 306 G CA -1.019 44.080 45.100 -0.003 0.000 1.056 306 G HN 0.591 nan 8.290 nan 0.000 0.522 307 I N 1.301 121.864 120.570 -0.011 0.000 2.312 307 I HA 0.504 4.678 4.170 0.008 0.000 0.291 307 I C 0.894 176.998 176.117 -0.023 0.000 1.031 307 I CA 0.074 61.363 61.300 -0.019 0.000 1.293 307 I CB 1.012 38.998 38.000 -0.022 0.000 1.403 307 I HN 0.581 nan 8.210 nan 0.000 0.484 308 G N 5.802 114.586 108.800 -0.027 0.000 3.135 308 G HA2 0.623 4.588 3.960 0.008 0.000 0.278 308 G HA3 0.623 4.588 3.960 0.008 0.000 0.278 308 G C -1.336 173.532 174.900 -0.054 0.000 1.302 308 G CA -0.759 44.323 45.100 -0.029 0.000 0.880 308 G HN 0.456 nan 8.290 nan 0.000 0.574 309 M N 1.376 120.949 119.600 -0.044 0.000 2.205 309 M HA 0.541 5.026 4.480 0.008 0.000 0.344 309 M C 0.353 176.635 176.300 -0.029 0.000 1.085 309 M CA -0.547 54.707 55.300 -0.076 0.000 1.001 309 M CB 1.656 34.237 32.600 -0.031 0.000 1.626 309 M HN 0.556 nan 8.290 nan 0.000 0.442 310 S N 5.758 121.412 115.700 -0.077 0.000 2.575 310 S HA 0.118 4.592 4.470 0.008 0.000 0.295 310 S C -1.886 172.782 174.600 0.115 0.000 1.267 310 S CA -0.828 57.388 58.200 0.026 0.000 1.074 310 S CB 0.454 63.675 63.200 0.035 0.000 0.829 310 S HN 0.635 nan 8.310 nan 0.000 0.497 311 P HA -0.107 nan 4.420 nan 0.000 0.218 311 P C 1.312 178.720 177.300 0.180 0.000 1.148 311 P CA 1.071 64.255 63.100 0.140 0.000 0.822 311 P CB 0.009 31.778 31.700 0.115 0.000 0.784 312 N N -1.222 117.599 118.700 0.201 0.000 2.149 312 N HA -0.234 4.511 4.740 0.008 0.000 0.188 312 N C 1.737 177.399 175.510 0.252 0.000 1.019 312 N CA 1.179 54.357 53.050 0.214 0.000 0.857 312 N CB -0.938 37.697 38.487 0.247 0.000 0.997 312 N HN 0.076 nan 8.380 nan 0.000 0.426 313 Y N 0.891 121.278 120.300 0.145 0.000 2.242 313 Y HA -0.003 4.552 4.550 0.008 0.000 0.291 313 Y C 2.054 177.987 175.900 0.055 0.000 1.137 313 Y CA 1.464 59.595 58.100 0.052 0.000 1.181 313 Y CB -0.106 38.206 38.460 -0.247 0.000 0.989 313 Y HN 0.035 nan 8.280 nan 0.000 0.527 314 R N -1.289 119.272 120.500 0.102 0.000 2.092 314 R HA -0.020 4.325 4.340 0.008 0.000 0.231 314 R C -0.548 175.844 176.300 0.154 0.000 1.119 314 R CA 1.189 57.324 56.100 0.058 0.000 0.970 314 R CB -0.117 30.265 30.300 0.136 0.000 0.864 314 R HN 0.275 nan 8.270 nan 0.000 0.440 315 F N 0.079 120.035 119.950 0.011 0.000 2.639 315 F HA 0.378 4.909 4.527 0.008 0.000 0.326 315 F C -1.429 174.416 175.800 0.074 0.000 1.150 315 F CA -0.961 57.065 58.000 0.044 0.000 1.057 315 F CB 1.386 40.413 39.000 0.046 0.000 1.300 315 F HN -0.312 nan 8.300 nan 0.000 0.486 316 R N 4.932 125.052 120.500 -0.633 0.000 2.564 316 R HA 0.422 4.767 4.340 0.008 0.000 0.284 316 R C -1.818 174.069 176.300 -0.689 0.000 1.031 316 R CA -0.630 55.178 56.100 -0.487 0.000 0.904 316 R CB 2.243 32.416 30.300 -0.212 0.000 1.199 316 R HN 0.854 nan 8.270 nan 0.000 0.443 317 Q N 2.522 122.014 119.800 -0.514 0.000 2.342 317 Q HA 0.538 4.883 4.340 0.008 0.000 0.267 317 Q C -1.480 174.356 176.000 -0.273 0.000 1.038 317 Q CA -0.370 55.191 55.803 -0.403 0.000 0.832 317 Q CB 2.219 30.867 28.738 -0.150 0.000 1.323 317 Q HN 0.604 nan 8.270 nan 0.000 0.448 318 S N 3.041 118.549 115.700 -0.321 0.000 2.973 318 S HA 0.773 5.248 4.470 0.008 0.000 0.317 318 S C -1.689 172.797 174.600 -0.191 0.000 1.196 318 S CA -0.766 57.315 58.200 -0.198 0.000 0.894 318 S CB 1.487 64.589 63.200 -0.164 0.000 1.292 318 S HN 0.742 nan 8.310 nan 0.000 0.614 319 M N 1.246 120.796 119.600 -0.083 0.000 2.414 319 M HA 0.458 4.943 4.480 0.008 0.000 0.287 319 M C -2.639 173.737 176.300 0.126 0.000 1.181 319 M CA -0.420 54.874 55.300 -0.009 0.000 0.933 319 M CB 1.941 34.530 32.600 -0.017 0.000 1.732 319 M HN 0.777 nan 8.290 nan 0.000 0.486 320 W N 6.787 128.075 121.300 -0.021 0.000 2.538 320 W HA 0.676 5.341 4.660 0.008 0.000 0.322 320 W C -2.120 174.431 176.519 0.053 0.000 1.028 320 W CA -0.632 56.742 57.345 0.049 0.000 1.228 320 W CB 0.890 30.444 29.460 0.156 0.000 1.356 320 W HN 0.458 nan 8.180 nan 0.000 0.452 321 I N 8.035 128.376 120.570 -0.382 0.000 2.371 321 I HA 0.667 4.842 4.170 0.008 0.000 0.282 321 I C 0.616 176.255 176.117 -0.797 0.000 1.031 321 I CA -0.369 60.629 61.300 -0.504 0.000 1.180 321 I CB 0.365 38.225 38.000 -0.232 0.000 1.336 321 I HN 0.632 nan 8.210 nan 0.000 0.467 322 G N 6.622 114.693 108.800 -1.215 0.000 2.619 322 G HA2 0.540 4.505 3.960 0.008 0.000 0.305 322 G HA3 0.540 4.505 3.960 0.008 0.000 0.305 322 G C -1.526 172.881 174.900 -0.822 0.000 1.330 322 G CA -0.486 43.931 45.100 -1.139 0.000 0.789 322 G HN 0.143 nan 8.290 nan 0.000 0.487 323 I N 1.179 121.568 120.570 -0.301 0.000 2.354 323 I HA 0.426 4.601 4.170 0.008 0.000 0.292 323 I C 0.004 176.140 176.117 0.032 0.000 0.989 323 I CA -0.992 60.230 61.300 -0.130 0.000 1.188 323 I CB 1.069 39.035 38.000 -0.055 0.000 1.342 323 I HN 0.102 nan 8.210 nan 0.000 0.457 324 V N 5.862 125.718 119.914 -0.097 0.000 2.407 324 V HA 0.378 4.502 4.120 0.008 0.000 0.278 324 V C 0.370 176.339 176.094 -0.208 0.000 1.037 324 V CA -0.288 61.919 62.300 -0.155 0.000 0.900 324 V CB 1.522 33.103 31.823 -0.403 0.000 0.983 324 V HN 0.796 nan 8.190 nan 0.000 0.459 325 S N 4.188 119.753 115.700 -0.224 0.000 2.478 325 S HA 0.554 5.029 4.470 0.008 0.000 0.312 325 S C -1.007 173.340 174.600 -0.421 0.000 1.094 325 S CA -0.422 57.616 58.200 -0.271 0.000 1.081 325 S CB 1.056 64.140 63.200 -0.193 0.000 1.007 325 S HN 0.643 nan 8.310 nan 0.000 0.475 326 Y N 2.466 122.260 120.300 -0.843 0.000 2.342 326 Y HA 0.599 5.153 4.550 0.006 0.000 0.334 326 Y C -0.003 175.535 175.900 -0.603 0.000 1.067 326 Y CA -0.136 57.417 58.100 -0.911 0.000 1.128 326 Y CB 1.162 38.613 38.460 -1.683 0.000 1.200 326 Y HN 0.568 nan 8.280 nan 0.000 0.464 327 S N 3.969 119.009 115.700 -1.100 0.000 2.619 327 S HA 0.810 5.284 4.470 0.008 0.000 0.280 327 S C -0.966 173.171 174.600 -0.772 0.000 1.150 327 S CA -0.048 57.744 58.200 -0.679 0.000 0.978 327 S CB 0.777 63.745 63.200 -0.387 0.000 1.041 327 S HN 1.223 nan 8.310 nan 0.000 0.485 328 G N 1.693 110.286 108.800 -0.345 0.000 2.635 328 G HA2 0.477 4.442 3.960 0.008 0.000 0.295 328 G HA3 0.477 4.442 3.960 0.008 0.000 0.295 328 G C -0.244 174.694 174.900 0.064 0.000 1.359 328 G CA -0.283 44.748 45.100 -0.114 0.000 1.232 328 G HN 1.257 nan 8.290 nan 0.000 0.597 329 S N -0.107 115.609 115.700 0.028 0.000 3.559 329 S HA -0.069 4.406 4.470 0.008 0.000 0.369 329 S C 1.947 176.580 174.600 0.056 0.000 0.987 329 S CA 2.103 60.332 58.200 0.048 0.000 1.187 329 S CB -1.209 62.035 63.200 0.075 0.000 0.914 329 S HN 2.823 nan 8.310 nan 0.000 0.480 330 G N -1.052 107.769 108.800 0.034 0.000 2.179 330 G HA2 -0.299 3.666 3.960 0.008 0.000 0.260 330 G HA3 -0.299 3.666 3.960 0.008 0.000 0.260 330 G C -0.014 174.930 174.900 0.073 0.000 0.977 330 G CA 0.302 45.426 45.100 0.039 0.000 0.641 330 G HN 0.725 nan 8.290 nan 0.000 0.533 331 L N 0.875 122.174 121.223 0.126 0.000 2.312 331 L HA 0.575 4.919 4.340 0.008 0.000 0.281 331 L C 0.027 177.001 176.870 0.173 0.000 1.070 331 L CA -0.727 54.241 54.840 0.214 0.000 0.805 331 L CB 1.096 43.369 42.059 0.356 0.000 1.174 331 L HN 0.090 nan 8.230 nan 0.000 0.434 332 N N 3.901 122.714 118.700 0.188 0.000 2.369 332 N HA 0.512 5.256 4.740 0.008 0.000 0.287 332 N C -1.725 173.923 175.510 0.230 0.000 1.067 332 N CA -0.514 52.577 53.050 0.067 0.000 0.888 332 N CB 2.852 41.352 38.487 0.022 0.000 1.616 332 N HN 0.649 nan 8.380 nan 0.000 0.482 333 W N 0.640 122.061 121.300 0.201 0.000 3.059 333 W HA 0.536 5.201 4.660 0.007 0.000 0.329 333 W C -1.326 175.272 176.519 0.132 0.000 1.246 333 W CA -0.860 56.603 57.345 0.196 0.000 1.190 333 W CB 1.286 30.959 29.460 0.355 0.000 1.423 333 W HN 0.430 nan 8.180 nan 0.000 0.571 334 R N 0.665 121.454 120.500 0.482 0.000 2.774 334 R HA 0.835 5.180 4.340 0.008 0.000 0.272 334 R C -1.257 175.214 176.300 0.284 0.000 1.000 334 R CA -0.890 55.377 56.100 0.278 0.000 0.906 334 R CB 2.160 32.503 30.300 0.072 0.000 1.227 334 R HN 0.653 nan 8.270 nan 0.000 0.468 335 V N -2.103 117.875 119.914 0.106 0.000 3.007 335 V HA 0.472 4.597 4.120 0.008 0.000 0.311 335 V C -0.737 175.278 176.094 -0.132 0.000 1.120 335 V CA -1.095 61.204 62.300 -0.002 0.000 0.980 335 V CB 1.892 33.702 31.823 -0.022 0.000 1.033 335 V HN 0.948 nan 8.190 nan 0.000 0.429 336 Q N 1.821 121.548 119.800 -0.122 0.000 2.261 336 Q HA 0.713 5.058 4.340 0.008 0.000 0.252 336 Q C -0.746 175.125 176.000 -0.215 0.000 0.915 336 Q CA -0.531 55.157 55.803 -0.192 0.000 0.915 336 Q CB 1.861 30.512 28.738 -0.144 0.000 1.204 336 Q HN 1.329 nan 8.270 nan 0.000 0.421 337 V N 0.963 120.687 119.914 -0.316 0.000 2.914 337 V HA 0.619 4.744 4.120 0.008 0.000 0.314 337 V C -1.264 174.676 176.094 -0.257 0.000 1.084 337 V CA -1.151 61.017 62.300 -0.220 0.000 0.963 337 V CB 2.119 33.853 31.823 -0.149 0.000 1.025 337 V HN 0.799 nan 8.190 nan 0.000 0.432 338 N N 2.524 121.157 118.700 -0.111 0.000 2.476 338 N HA 0.646 5.390 4.740 0.008 0.000 0.257 338 N C -0.532 174.991 175.510 0.021 0.000 0.970 338 N CA -0.214 52.785 53.050 -0.085 0.000 0.938 338 N CB 1.603 40.059 38.487 -0.052 0.000 1.144 338 N HN 1.052 nan 8.380 nan 0.000 0.500 339 S N 0.704 116.450 115.700 0.077 0.000 2.500 339 S HA 0.491 4.965 4.470 0.008 0.000 0.301 339 S C -0.687 173.987 174.600 0.123 0.000 1.092 339 S CA -0.993 57.313 58.200 0.177 0.000 1.030 339 S CB 1.620 65.028 63.200 0.347 0.000 1.031 339 S HN 0.200 nan 8.310 nan 0.000 0.483 340 D N 1.675 122.111 120.400 0.060 0.000 2.372 340 D HA 0.414 5.059 4.640 0.008 0.000 0.243 340 D C -0.236 175.940 176.300 -0.207 0.000 1.121 340 D CA 0.176 54.092 54.000 -0.141 0.000 0.898 340 D CB 0.670 41.363 40.800 -0.180 0.000 1.202 340 D HN 0.580 nan 8.370 nan 0.000 0.428 341 I N 1.867 122.182 120.570 -0.425 0.000 2.465 341 I HA 0.307 4.482 4.170 0.008 0.000 0.291 341 I C -0.870 174.862 176.117 -0.642 0.000 1.014 341 I CA -0.764 60.327 61.300 -0.348 0.000 1.093 341 I CB 1.168 39.040 38.000 -0.213 0.000 1.267 341 I HN 0.082 nan 8.210 nan 0.000 0.431 342 F N 6.420 126.372 119.950 0.004 0.000 2.507 342 F HA 0.558 5.090 4.527 0.007 0.000 0.325 342 F C -0.048 175.734 175.800 -0.030 0.000 1.116 342 F CA -0.585 57.386 58.000 -0.048 0.000 0.930 342 F CB 1.532 40.583 39.000 0.085 0.000 1.146 342 F HN 0.117 nan 8.300 nan 0.000 0.447 343 I N 4.288 124.847 120.570 -0.018 0.000 2.382 343 I HA 0.513 4.688 4.170 0.008 0.000 0.286 343 I C -1.111 174.995 176.117 -0.018 0.000 1.002 343 I CA -0.807 60.464 61.300 -0.048 0.000 1.135 343 I CB 1.572 39.492 38.000 -0.134 0.000 1.288 343 I HN 0.219 nan 8.210 nan 0.000 0.448 344 V N 6.168 126.122 119.914 0.066 0.000 2.482 344 V HA 0.367 4.492 4.120 0.008 0.000 0.295 344 V C 0.193 176.252 176.094 -0.058 0.000 1.026 344 V CA -0.679 61.662 62.300 0.069 0.000 0.856 344 V CB 1.092 33.055 31.823 0.233 0.000 1.001 344 V HN 1.041 nan 8.190 nan 0.000 0.424 345 N N 2.777 121.219 118.700 -0.429 0.000 1.149 345 N HA -0.257 4.487 4.740 0.008 0.000 0.118 345 N C 0.012 175.236 175.510 -0.477 0.000 0.756 345 N CA 1.438 53.974 53.050 -0.857 0.000 0.861 345 N CB -0.393 37.924 38.487 -0.284 0.000 1.099 345 N HN 0.783 nan 8.380 nan 0.000 0.597 346 D N 0.442 120.686 120.400 -0.261 0.000 2.413 346 D HA 0.136 4.780 4.640 0.008 0.000 0.237 346 D C -0.807 175.220 176.300 -0.455 0.000 1.171 346 D CA 0.752 54.580 54.000 -0.286 0.000 0.839 346 D CB -0.195 40.449 40.800 -0.261 0.000 0.950 346 D HN 0.221 nan 8.370 nan 0.000 0.499 347 Y N -0.005 120.184 120.300 -0.185 0.000 2.499 347 Y HA 0.446 5.000 4.550 0.007 0.000 0.347 347 Y C 0.000 175.632 175.900 -0.447 0.000 0.987 347 Y CA -1.032 56.886 58.100 -0.303 0.000 1.044 347 Y CB 2.399 40.703 38.460 -0.261 0.000 1.245 347 Y HN -0.182 nan 8.280 nan 0.000 0.461 348 I N 3.202 123.480 120.570 -0.487 0.000 2.493 348 I HA 0.428 4.602 4.170 0.008 0.000 0.298 348 I C -1.169 174.545 176.117 -0.672 0.000 0.998 348 I CA -0.600 60.374 61.300 -0.544 0.000 1.137 348 I CB 0.914 38.553 38.000 -0.601 0.000 1.310 348 I HN 0.640 nan 8.210 nan 0.000 0.445 349 H N 7.858 126.885 119.070 -0.071 0.000 2.589 349 H HA 0.420 4.980 4.556 0.008 0.000 0.335 349 H C -1.093 174.283 175.328 0.080 0.000 1.019 349 H CA -0.482 55.598 56.048 0.053 0.000 1.213 349 H CB 1.786 31.651 29.762 0.171 0.000 1.472 349 H HN 0.425 nan 8.280 nan 0.000 0.508 350 I N 2.948 123.641 120.570 0.205 0.000 2.328 350 I HA 0.119 4.294 4.170 0.008 0.000 0.287 350 I C 0.088 176.377 176.117 0.287 0.000 1.012 350 I CA -0.224 61.208 61.300 0.220 0.000 1.195 350 I CB 0.812 38.965 38.000 0.256 0.000 1.350 350 I HN 0.484 nan 8.210 nan 0.000 0.464 351 C N 7.541 127.011 119.300 0.283 0.000 2.116 351 C HA 0.398 4.863 4.460 0.008 0.000 0.367 351 C C 0.586 175.745 174.990 0.281 0.000 1.039 351 C CA -0.880 58.313 59.018 0.292 0.000 1.465 351 C CB -1.671 26.268 27.740 0.333 0.000 1.783 351 C HN 0.559 nan 8.230 nan 0.000 0.470 352 L N 6.065 127.472 121.223 0.306 0.000 2.380 352 L HA 0.311 4.656 4.340 0.008 0.000 0.273 352 L C -1.588 175.463 176.870 0.301 0.000 1.138 352 L CA -1.024 54.015 54.840 0.332 0.000 0.832 352 L CB 0.484 42.779 42.059 0.392 0.000 1.124 352 L HN 0.321 nan 8.230 nan 0.000 0.454 353 P HA 0.181 nan 4.420 nan 0.000 0.278 353 P C -0.766 176.716 177.300 0.304 0.000 1.266 353 P CA -0.628 62.616 63.100 0.241 0.000 0.807 353 P CB 0.841 32.653 31.700 0.188 0.000 1.094 354 A N 1.194 124.133 122.820 0.198 0.000 2.531 354 A HA 0.413 4.738 4.320 0.008 0.000 0.236 354 A C 0.016 177.722 177.584 0.203 0.000 1.062 354 A CA 0.447 52.558 52.037 0.123 0.000 0.760 354 A CB -1.102 17.941 19.000 0.071 0.000 0.995 354 A HN 0.541 nan 8.150 nan 0.000 0.501 355 F N -0.802 119.227 119.950 0.131 0.000 2.685 355 F HA 0.735 5.266 4.527 0.008 0.000 0.315 355 F C -1.152 174.680 175.800 0.055 0.000 1.126 355 F CA -1.550 56.481 58.000 0.053 0.000 0.950 355 F CB 1.279 40.279 39.000 0.001 0.000 1.360 355 F HN 0.340 nan 8.300 nan 0.000 0.469 356 D N 0.430 120.914 120.400 0.140 0.000 2.278 356 D HA 0.614 5.258 4.640 0.008 0.000 0.245 356 D C -0.090 176.045 176.300 -0.275 0.000 1.052 356 D CA -0.117 53.838 54.000 -0.075 0.000 0.834 356 D CB 1.936 42.642 40.800 -0.158 0.000 1.194 356 D HN 1.004 nan 8.370 nan 0.000 0.481 357 G N 0.231 108.700 108.800 -0.551 0.000 3.176 357 G HA2 0.621 4.586 3.960 0.008 0.000 0.272 357 G HA3 0.621 4.586 3.960 0.008 0.000 0.272 357 G C -0.853 173.060 174.900 -1.644 0.000 1.349 357 G CA -0.455 43.743 45.100 -1.503 0.000 0.953 357 G HN 0.282 nan 8.290 nan 0.000 0.559 358 F N -0.304 118.670 119.950 -1.627 0.000 2.873 358 F HA 0.584 5.116 4.527 0.007 0.000 0.308 358 F C 1.266 176.916 175.800 -0.250 0.000 1.354 358 F CA -0.599 56.959 58.000 -0.736 0.000 1.037 358 F CB -0.003 38.674 39.000 -0.539 0.000 1.860 358 F HN 0.224 nan 8.300 nan 0.000 0.479 359 S N 1.323 117.155 115.700 0.220 0.000 2.560 359 S HA 0.414 4.888 4.470 0.008 0.000 0.284 359 S C -0.322 174.554 174.600 0.460 0.000 1.327 359 S CA -0.364 57.952 58.200 0.193 0.000 1.055 359 S CB -0.215 62.940 63.200 -0.076 0.000 0.868 359 S HN 0.412 nan 8.310 nan 0.000 0.506 360 I N -0.697 120.161 120.570 0.480 0.000 2.957 360 I HA 0.938 5.113 4.170 0.008 0.000 0.310 360 I C -0.141 176.168 176.117 0.321 0.000 1.063 360 I CA -1.426 59.989 61.300 0.192 0.000 1.033 360 I CB 1.770 39.699 38.000 -0.117 0.000 1.230 360 I HN 0.577 nan 8.210 nan 0.000 0.447 361 A N 2.358 125.414 122.820 0.393 0.000 2.248 361 A HA 0.356 4.681 4.320 0.008 0.000 0.316 361 A C 0.646 178.365 177.584 0.225 0.000 1.101 361 A CA -0.429 51.780 52.037 0.287 0.000 0.875 361 A CB 0.384 19.541 19.000 0.261 0.000 1.207 361 A HN 0.908 nan 8.150 nan 0.000 0.504 362 D N 0.089 120.581 120.400 0.153 0.000 2.123 362 D HA -0.052 4.593 4.640 0.008 0.000 0.196 362 D C 0.914 177.280 176.300 0.110 0.000 0.992 362 D CA 2.097 56.163 54.000 0.109 0.000 0.833 362 D CB -0.026 40.824 40.800 0.083 0.000 0.954 362 D HN 0.626 nan 8.370 nan 0.000 0.455 363 G N -1.240 107.628 108.800 0.114 0.000 2.542 363 G HA2 0.567 4.532 3.960 0.008 0.000 0.311 363 G HA3 0.567 4.532 3.960 0.008 0.000 0.311 363 G C -0.490 174.458 174.900 0.080 0.000 1.298 363 G CA -0.014 45.136 45.100 0.083 0.000 0.973 363 G HN 0.329 nan 8.290 nan 0.000 0.487 364 G N 0.029 108.844 108.800 0.024 0.000 2.488 364 G HA2 0.561 4.526 3.960 0.008 0.000 0.301 364 G HA3 0.561 4.526 3.960 0.008 0.000 0.301 364 G C -2.193 172.560 174.900 -0.244 0.000 1.339 364 G CA -0.664 44.345 45.100 -0.152 0.000 0.803 364 G HN 0.499 nan 8.290 nan 0.000 0.482 365 D N -0.299 119.814 120.400 -0.477 0.000 2.646 365 D HA 0.564 5.208 4.640 0.008 0.000 0.245 365 D C -1.094 174.976 176.300 -0.384 0.000 1.099 365 D CA -0.288 53.504 54.000 -0.346 0.000 0.849 365 D CB 2.728 43.341 40.800 -0.310 0.000 1.448 365 D HN 0.293 nan 8.370 nan 0.000 0.489 366 L N 1.262 122.374 121.223 -0.184 0.000 2.325 366 L HA 0.440 4.785 4.340 0.008 0.000 0.281 366 L C -0.810 175.949 176.870 -0.184 0.000 1.004 366 L CA -0.110 54.633 54.840 -0.162 0.000 0.823 366 L CB 1.551 43.601 42.059 -0.015 0.000 1.236 366 L HN 0.177 nan 8.230 nan 0.000 0.415 367 S N 5.575 121.136 115.700 -0.231 0.000 2.478 367 S HA 0.657 5.131 4.470 0.008 0.000 0.312 367 S C -0.703 173.743 174.600 -0.257 0.000 1.094 367 S CA -0.548 57.509 58.200 -0.239 0.000 1.081 367 S CB 1.146 64.203 63.200 -0.238 0.000 1.007 367 S HN 0.459 nan 8.310 nan 0.000 0.475 368 L N 3.397 124.386 121.223 -0.391 0.000 2.272 368 L HA 0.472 4.816 4.340 0.008 0.000 0.289 368 L C 0.072 176.483 176.870 -0.765 0.000 1.032 368 L CA -0.807 53.666 54.840 -0.613 0.000 0.810 368 L CB 0.662 42.041 42.059 -1.135 0.000 1.205 368 L HN 0.486 nan 8.230 nan 0.000 0.422 369 N N 2.721 121.252 118.700 -0.281 0.000 2.602 369 N HA 0.159 4.904 4.740 0.008 0.000 0.238 369 N C 0.196 175.709 175.510 0.006 0.000 1.084 369 N CA -0.224 52.736 53.050 -0.149 0.000 0.952 369 N CB 0.323 38.826 38.487 0.027 0.000 1.244 369 N HN 0.317 nan 8.380 nan 0.000 0.512 370 F N 1.888 121.766 119.950 -0.119 0.000 2.811 370 F HA 0.076 4.608 4.527 0.008 0.000 0.301 370 F C 1.958 177.789 175.800 0.050 0.000 1.151 370 F CA -0.092 57.837 58.000 -0.118 0.000 1.412 370 F CB -0.298 38.595 39.000 -0.179 0.000 1.113 370 F HN 0.307 nan 8.300 nan 0.000 0.579 371 V N -0.489 119.532 119.914 0.178 0.000 2.469 371 V HA -0.193 3.931 4.120 0.008 0.000 0.251 371 V C 1.244 177.431 176.094 0.155 0.000 1.064 371 V CA 1.900 64.273 62.300 0.122 0.000 1.066 371 V CB -1.056 30.788 31.823 0.034 0.000 0.667 371 V HN 0.458 nan 8.190 nan 0.000 0.461 372 T N -3.547 111.138 114.554 0.219 0.000 2.916 372 T HA 0.635 4.990 4.350 0.008 0.000 0.292 372 T C 0.668 175.560 174.700 0.319 0.000 1.055 372 T CA 0.159 62.377 62.100 0.196 0.000 1.009 372 T CB 2.041 70.978 68.868 0.114 0.000 1.118 372 T HN 0.785 nan 8.240 nan 0.000 0.497 373 G N 0.747 109.671 108.800 0.207 0.000 2.213 373 G HA2 -0.171 3.794 3.960 0.008 0.000 0.226 373 G HA3 -0.171 3.794 3.960 0.008 0.000 0.226 373 G C -0.043 175.011 174.900 0.256 0.000 0.992 373 G CA -0.146 45.040 45.100 0.144 0.000 0.632 373 G HN 0.915 nan 8.290 nan 0.000 0.511 374 L N 1.231 122.661 121.223 0.344 0.000 2.410 374 L HA 0.457 4.802 4.340 0.008 0.000 0.273 374 L C 0.977 177.909 176.870 0.104 0.000 1.152 374 L CA -0.923 54.057 54.840 0.234 0.000 0.855 374 L CB 0.891 43.032 42.059 0.138 0.000 1.129 374 L HN 0.202 nan 8.230 nan 0.000 0.463 375 L N 7.395 128.655 121.223 0.062 0.000 2.500 375 L HA 0.212 4.557 4.340 0.008 0.000 0.272 375 L C -2.072 174.800 176.870 0.004 0.000 1.149 375 L CA -0.979 53.873 54.840 0.020 0.000 0.897 375 L CB 0.024 42.082 42.059 -0.002 0.000 1.178 375 L HN 0.311 nan 8.230 nan 0.000 0.473 376 P HA 0.083 nan 4.420 nan 0.000 0.267 376 P C -2.171 175.121 177.300 -0.014 0.000 1.200 376 P CA -0.624 62.474 63.100 -0.002 0.000 0.772 376 P CB -0.033 31.668 31.700 0.002 0.000 0.855 377 P HA 0.119 nan 4.420 nan 0.000 0.262 377 P C 0.055 177.336 177.300 -0.032 0.000 1.304 377 P CA 0.209 63.295 63.100 -0.023 0.000 0.859 377 P CB 0.435 32.119 31.700 -0.027 0.000 1.310 378 L N 0.806 122.005 121.223 -0.039 0.000 2.490 378 L HA 0.134 4.479 4.340 0.008 0.000 0.274 378 L C 0.504 177.357 176.870 -0.028 0.000 1.201 378 L CA 0.209 55.016 54.840 -0.054 0.000 0.869 378 L CB 0.309 42.321 42.059 -0.078 0.000 1.123 378 L HN -0.051 nan 8.230 nan 0.000 0.484 379 L N 2.302 123.506 121.223 -0.031 0.000 2.303 379 L HA 0.338 4.683 4.340 0.008 0.000 0.266 379 L C 1.461 178.342 176.870 0.018 0.000 1.011 379 L CA -0.634 54.209 54.840 0.004 0.000 0.818 379 L CB 1.739 43.803 42.059 0.009 0.000 1.326 379 L HN 0.570 nan 8.230 nan 0.000 0.435 380 T N 0.711 115.312 114.554 0.079 0.000 2.685 380 T HA -0.206 4.149 4.350 0.008 0.000 0.268 380 T C 1.709 176.539 174.700 0.216 0.000 1.034 380 T CA 1.980 64.177 62.100 0.162 0.000 1.149 380 T CB -0.374 68.607 68.868 0.189 0.000 0.860 380 T HN 0.945 nan 8.240 nan 0.000 0.449 381 G N 1.591 110.482 108.800 0.152 0.000 2.485 381 G HA2 -0.238 3.726 3.960 0.008 0.000 0.221 381 G HA3 -0.238 3.726 3.960 0.008 0.000 0.221 381 G C 1.173 176.025 174.900 -0.080 0.000 1.115 381 G CA 0.957 46.106 45.100 0.081 0.000 0.751 381 G HN 0.443 nan 8.290 nan 0.000 0.567 382 D N 0.088 120.437 120.400 -0.085 0.000 2.371 382 D HA -0.057 4.587 4.640 0.008 0.000 0.221 382 D C 2.531 178.690 176.300 -0.234 0.000 0.986 382 D CA 1.428 55.334 54.000 -0.156 0.000 0.899 382 D CB -0.079 40.641 40.800 -0.134 0.000 0.902 382 D HN 0.529 nan 8.370 nan 0.000 0.530 383 T N -2.369 112.054 114.554 -0.218 0.000 3.086 383 T HA 0.042 4.397 4.350 0.008 0.000 0.250 383 T C 0.693 175.139 174.700 -0.423 0.000 1.074 383 T CA -0.433 61.524 62.100 -0.238 0.000 0.988 383 T CB 0.318 69.042 68.868 -0.240 0.000 0.988 383 T HN 0.005 nan 8.240 nan 0.000 0.530 384 E N 2.855 122.542 120.200 -0.856 0.000 2.376 384 E HA 0.215 4.570 4.350 0.008 0.000 0.266 384 E C -2.543 173.509 176.600 -0.915 0.000 1.009 384 E CA -2.233 53.179 56.400 -1.647 0.000 0.902 384 E CB 0.588 29.400 29.700 -1.480 0.000 0.972 384 E HN 0.191 nan 8.360 nan 0.000 0.439 385 P HA 0.005 nan 4.420 nan 0.000 0.272 385 P C -0.377 176.328 177.300 -0.991 0.000 1.230 385 P CA 0.073 62.626 63.100 -0.911 0.000 0.788 385 P CB 0.914 31.652 31.700 -1.603 0.000 0.949 386 A N 2.052 124.363 122.820 -0.849 0.000 2.067 386 A HA -0.137 4.188 4.320 0.008 0.000 0.219 386 A C 1.278 178.504 177.584 -0.598 0.000 1.158 386 A CA 1.289 52.927 52.037 -0.666 0.000 0.661 386 A CB -1.422 17.399 19.000 -0.297 0.000 0.801 386 A HN 0.662 nan 8.150 nan 0.000 0.452 387 F N -2.308 117.470 119.950 -0.287 0.000 2.731 387 F HA 0.290 4.822 4.527 0.010 0.000 0.304 387 F C 0.935 176.703 175.800 -0.053 0.000 1.133 387 F CA -0.510 57.415 58.000 -0.124 0.000 1.380 387 F CB -1.078 37.888 39.000 -0.057 0.000 1.079 387 F HN 0.305 nan 8.300 nan 0.000 0.550 388 H N 1.139 120.113 119.070 -0.161 0.000 1.452 388 H HA -0.287 4.274 4.556 0.008 0.000 0.090 388 H C 0.830 176.231 175.328 0.122 0.000 0.648 388 H CA 1.662 57.657 56.048 -0.088 0.000 1.901 388 H CB -1.528 28.213 29.762 -0.035 0.000 2.257 388 H HN 0.467 nan 8.280 nan 0.000 0.961 389 N N 3.523 122.431 118.700 0.346 0.000 2.279 389 N HA 0.042 4.786 4.740 0.008 0.000 0.226 389 N C -0.863 174.793 175.510 0.244 0.000 1.126 389 N CA 0.061 53.302 53.050 0.318 0.000 0.846 389 N CB -0.035 38.610 38.487 0.264 0.000 1.050 389 N HN 0.222 nan 8.380 nan 0.000 0.502 390 D N 0.609 121.173 120.400 0.273 0.000 2.449 390 D HA 0.014 4.659 4.640 0.008 0.000 0.236 390 D C 0.074 176.440 176.300 0.111 0.000 1.149 390 D CA 0.039 54.140 54.000 0.169 0.000 0.878 390 D CB 1.418 42.307 40.800 0.148 0.000 1.198 390 D HN -0.098 nan 8.370 nan 0.000 0.446 391 V N 2.608 122.552 119.914 0.050 0.000 2.461 391 V HA 0.363 4.488 4.120 0.008 0.000 0.275 391 V C 0.656 176.727 176.094 -0.039 0.000 1.047 391 V CA -0.349 61.971 62.300 0.035 0.000 0.955 391 V CB 0.898 32.750 31.823 0.048 0.000 0.988 391 V HN 0.424 nan 8.190 nan 0.000 0.471 392 V N 2.409 122.287 119.914 -0.059 0.000 3.156 392 V HA 0.742 4.867 4.120 0.008 0.000 0.311 392 V C -0.175 175.906 176.094 -0.022 0.000 1.208 392 V CA -0.662 61.548 62.300 -0.150 0.000 1.063 392 V CB 2.385 33.913 31.823 -0.492 0.000 1.098 392 V HN 0.629 nan 8.190 nan 0.000 0.452 393 T N 1.526 115.993 114.554 -0.145 0.000 3.466 393 T HA 0.364 4.719 4.350 0.008 0.000 0.297 393 T C -1.091 173.499 174.700 -0.184 0.000 1.640 393 T CA 0.166 62.028 62.100 -0.397 0.000 1.631 393 T CB -0.676 67.767 68.868 -0.708 0.000 0.928 393 T HN 0.698 nan 8.240 nan 0.000 0.688 394 Y N 1.220 121.514 120.300 -0.010 0.000 2.330 394 Y HA 0.493 5.048 4.550 0.008 0.000 0.336 394 Y C 0.994 177.014 175.900 0.199 0.000 1.036 394 Y CA -0.056 58.083 58.100 0.065 0.000 1.125 394 Y CB 0.929 39.436 38.460 0.078 0.000 1.194 394 Y HN 0.649 nan 8.280 nan 0.000 0.469 395 G N 3.976 112.510 108.800 -0.443 0.000 2.246 395 G HA2 -0.156 3.809 3.960 0.008 0.000 0.273 395 G HA3 -0.156 3.809 3.960 0.008 0.000 0.273 395 G C 0.052 175.023 174.900 0.118 0.000 1.055 395 G CA 0.051 45.096 45.100 -0.092 0.000 0.851 395 G HN 1.175 nan 8.290 nan 0.000 0.500 396 A N -0.255 122.609 122.820 0.073 0.000 2.520 396 A HA 0.604 4.928 4.320 0.008 0.000 0.245 396 A C 0.637 178.306 177.584 0.141 0.000 1.072 396 A CA 1.148 53.297 52.037 0.186 0.000 0.761 396 A CB 0.249 19.282 19.000 0.055 0.000 1.004 396 A HN 1.405 nan 8.150 nan 0.000 0.499 397 Q N 0.689 120.606 119.800 0.195 0.000 2.615 397 Q HA 0.685 5.030 4.340 0.008 0.000 0.298 397 Q C -1.122 174.964 176.000 0.142 0.000 1.023 397 Q CA -1.001 54.887 55.803 0.142 0.000 0.768 397 Q CB 1.177 30.002 28.738 0.144 0.000 1.500 397 Q HN 0.420 nan 8.270 nan 0.000 0.441 398 T N 1.242 115.856 114.554 0.101 0.000 2.799 398 T HA 0.547 4.901 4.350 0.008 0.000 0.286 398 T C -0.401 174.344 174.700 0.074 0.000 0.973 398 T CA -0.638 61.511 62.100 0.081 0.000 1.035 398 T CB 1.124 70.023 68.868 0.051 0.000 0.932 398 T HN 0.531 nan 8.240 nan 0.000 0.469 399 V N -0.048 119.902 119.914 0.059 0.000 2.577 399 V HA 0.931 5.056 4.120 0.008 0.000 0.303 399 V C -0.287 175.792 176.094 -0.025 0.000 1.042 399 V CA -1.469 60.855 62.300 0.039 0.000 0.872 399 V CB 1.268 33.142 31.823 0.084 0.000 0.998 399 V HN 1.027 nan 8.190 nan 0.000 0.423 400 A N 6.282 129.089 122.820 -0.022 0.000 2.252 400 A HA 0.860 5.185 4.320 0.008 0.000 0.309 400 A C -0.352 177.215 177.584 -0.028 0.000 1.285 400 A CA -0.490 51.540 52.037 -0.011 0.000 0.900 400 A CB 0.026 19.033 19.000 0.012 0.000 1.157 400 A HN 0.915 nan 8.150 nan 0.000 0.536 401 I N 2.521 122.993 120.570 -0.162 0.000 2.378 401 I HA 0.421 4.595 4.170 0.008 0.000 0.291 401 I C 0.894 176.780 176.117 -0.386 0.000 0.992 401 I CA -0.545 60.525 61.300 -0.383 0.000 1.154 401 I CB 2.113 39.636 38.000 -0.796 0.000 1.315 401 I HN 0.672 nan 8.210 nan 0.000 0.448 402 G N 7.462 115.959 108.800 -0.505 0.000 2.338 402 G HA2 0.554 4.519 3.960 0.008 0.000 0.295 402 G HA3 0.554 4.519 3.960 0.008 0.000 0.295 402 G C -0.494 174.039 174.900 -0.612 0.000 1.132 402 G CA -0.400 44.126 45.100 -0.957 0.000 0.922 402 G HN 0.441 nan 8.290 nan 0.000 0.427 403 L N 2.766 123.654 121.223 -0.557 0.000 2.307 403 L HA 0.669 5.013 4.340 0.008 0.000 0.284 403 L C 0.422 177.128 176.870 -0.273 0.000 1.023 403 L CA -0.554 54.009 54.840 -0.461 0.000 0.810 403 L CB 1.680 43.359 42.059 -0.633 0.000 1.231 403 L HN 0.700 nan 8.230 nan 0.000 0.423 404 S N 0.630 116.250 115.700 -0.133 0.000 2.656 404 S HA 0.553 5.027 4.470 0.008 0.000 0.273 404 S C -0.515 174.096 174.600 0.018 0.000 1.168 404 S CA -0.725 57.435 58.200 -0.065 0.000 0.817 404 S CB 2.059 65.197 63.200 -0.103 0.000 1.146 404 S HN 0.346 nan 8.310 nan 0.000 0.475 405 S N 0.119 115.823 115.700 0.008 0.000 2.474 405 S HA 0.641 5.116 4.470 0.008 0.000 0.224 405 S C 0.888 175.492 174.600 0.006 0.000 1.209 405 S CA -0.106 58.106 58.200 0.019 0.000 1.212 405 S CB 0.091 63.303 63.200 0.021 0.000 1.137 405 S HN 1.830 nan 8.310 nan 0.000 0.446 406 G N 0.972 109.771 108.800 -0.003 0.000 2.397 406 G HA2 -0.182 3.783 3.960 0.008 0.000 0.211 406 G HA3 -0.182 3.783 3.960 0.008 0.000 0.211 406 G C 0.558 175.450 174.900 -0.013 0.000 1.077 406 G CA -0.112 44.985 45.100 -0.004 0.000 0.649 406 G HN 0.856 nan 8.290 nan 0.000 0.511 407 G N -0.330 108.460 108.800 -0.016 0.000 2.582 407 G HA2 0.490 4.455 3.960 0.008 0.000 0.232 407 G HA3 0.490 4.455 3.960 0.008 0.000 0.232 407 G C 0.397 175.279 174.900 -0.031 0.000 1.458 407 G CA 0.951 46.040 45.100 -0.018 0.000 1.062 407 G HN 1.032 nan 8.290 nan 0.000 0.566 408 T N 1.742 116.281 114.554 -0.026 0.000 2.817 408 T HA 0.414 4.769 4.350 0.008 0.000 0.295 408 T C -2.057 172.599 174.700 -0.072 0.000 0.958 408 T CA -1.046 61.037 62.100 -0.028 0.000 1.157 408 T CB 0.297 69.163 68.868 -0.004 0.000 0.898 408 T HN 0.175 nan 8.240 nan 0.000 0.536 409 P HA 0.203 nan 4.420 nan 0.000 0.271 409 P C -0.916 176.201 177.300 -0.304 0.000 1.218 409 P CA -0.343 62.578 63.100 -0.298 0.000 0.780 409 P CB 0.393 31.779 31.700 -0.524 0.000 0.901 410 Q N 1.768 121.381 119.800 -0.312 0.000 2.290 410 Q HA 0.289 4.634 4.340 0.008 0.000 0.259 410 Q C -1.301 174.492 176.000 -0.345 0.000 0.941 410 Q CA -0.629 55.045 55.803 -0.215 0.000 0.912 410 Q CB 0.459 29.127 28.738 -0.117 0.000 1.244 410 Q HN 0.360 nan 8.270 nan 0.000 0.441 411 Y N 3.393 123.631 120.300 -0.103 0.000 2.365 411 Y HA 0.250 4.804 4.550 0.007 0.000 0.340 411 Y C -0.023 175.806 175.900 -0.120 0.000 1.016 411 Y CA -0.536 57.489 58.100 -0.125 0.000 1.196 411 Y CB 0.867 39.266 38.460 -0.102 0.000 1.167 411 Y HN 0.457 nan 8.280 nan 0.000 0.509 412 M N 2.184 121.746 119.600 -0.064 0.000 2.238 412 M HA 0.262 4.747 4.480 0.008 0.000 0.350 412 M C -0.177 176.091 176.300 -0.054 0.000 1.138 412 M CA -0.829 54.426 55.300 -0.075 0.000 1.040 412 M CB 1.392 33.906 32.600 -0.144 0.000 1.639 412 M HN 0.410 nan 8.290 nan 0.000 0.451 413 S N 3.888 119.574 115.700 -0.023 0.000 2.485 413 S HA 0.291 4.766 4.470 0.008 0.000 0.312 413 S C 0.287 174.881 174.600 -0.011 0.000 1.102 413 S CA -0.523 57.670 58.200 -0.012 0.000 1.066 413 S CB 0.128 63.331 63.200 0.005 0.000 1.102 413 S HN 0.401 nan 8.310 nan 0.000 0.519 414 K N 2.402 122.784 120.400 -0.030 0.000 2.132 414 K HA 0.319 4.644 4.320 0.008 0.000 0.241 414 K C -0.076 176.555 176.600 0.051 0.000 1.000 414 K CA -0.718 55.565 56.287 -0.007 0.000 0.911 414 K CB 1.046 33.509 32.500 -0.063 0.000 1.093 414 K HN 0.454 nan 8.250 nan 0.000 0.460 415 N N 1.597 120.355 118.700 0.097 0.000 2.417 415 N HA 0.303 5.048 4.740 0.008 0.000 0.274 415 N C -1.644 173.974 175.510 0.181 0.000 0.987 415 N CA -0.378 52.787 53.050 0.192 0.000 0.912 415 N CB 0.824 39.484 38.487 0.287 0.000 1.177 415 N HN 0.337 nan 8.380 nan 0.000 0.490 416 L N 4.806 126.163 121.223 0.223 0.000 2.365 416 L HA 0.731 5.076 4.340 0.008 0.000 0.273 416 L C -1.569 175.510 176.870 0.347 0.000 1.000 416 L CA -0.618 54.323 54.840 0.168 0.000 0.819 416 L CB 0.830 43.005 42.059 0.193 0.000 1.284 416 L HN 0.713 nan 8.230 nan 0.000 0.418 417 W N 3.292 124.674 121.300 0.136 0.000 3.062 417 W HA 0.696 5.358 4.660 0.005 0.000 0.336 417 W C -1.896 174.716 176.519 0.156 0.000 1.224 417 W CA -1.261 56.166 57.345 0.137 0.000 1.159 417 W CB 0.540 30.056 29.460 0.093 0.000 1.454 417 W HN 0.204 nan 8.180 nan 0.000 0.569 418 V N 2.399 122.607 119.914 0.489 0.000 2.479 418 V HA 0.009 4.134 4.120 0.008 0.000 0.281 418 V C 0.688 177.035 176.094 0.423 0.000 1.031 418 V CA 0.518 63.034 62.300 0.359 0.000 1.038 418 V CB 0.952 32.998 31.823 0.371 0.000 0.981 418 V HN 0.922 nan 8.190 nan 0.000 0.478 419 E N 3.584 123.937 120.200 0.256 0.000 2.228 419 E HA 0.163 4.518 4.350 0.008 0.000 0.197 419 E C 0.591 177.290 176.600 0.166 0.000 0.909 419 E CA 0.116 56.676 56.400 0.267 0.000 0.911 419 E CB 0.680 30.477 29.700 0.162 0.000 0.887 419 E HN 0.747 nan 8.360 nan 0.000 0.481 420 Q N -0.423 119.456 119.800 0.132 0.000 2.403 420 Q HA 0.196 4.541 4.340 0.008 0.000 0.267 420 Q C -2.266 173.829 176.000 0.159 0.000 0.991 420 Q CA -0.620 55.275 55.803 0.154 0.000 0.906 420 Q CB 1.346 30.142 28.738 0.096 0.000 1.422 420 Q HN 0.198 nan 8.270 nan 0.000 0.400 421 W N 3.532 124.836 121.300 0.007 0.000 2.391 421 W HA 0.531 5.196 4.660 0.007 0.000 0.311 421 W C -0.987 175.528 176.519 -0.007 0.000 1.087 421 W CA -0.169 57.154 57.345 -0.036 0.000 1.209 421 W CB 1.499 30.910 29.460 -0.082 0.000 1.273 421 W HN 0.586 nan 8.180 nan 0.000 0.482 422 Q N 4.962 124.512 119.800 -0.416 0.000 2.275 422 Q HA 0.198 4.543 4.340 0.008 0.000 0.258 422 Q C -0.641 174.940 176.000 -0.698 0.000 0.960 422 Q CA -0.258 55.328 55.803 -0.361 0.000 0.801 422 Q CB 1.071 29.704 28.738 -0.174 0.000 1.302 422 Q HN 0.569 nan 8.270 nan 0.000 0.433 423 D N 3.855 123.840 120.400 -0.693 0.000 2.686 423 D HA -0.228 4.416 4.640 0.008 0.000 0.235 423 D C 0.618 176.512 176.300 -0.677 0.000 1.160 423 D CA 1.894 55.581 54.000 -0.521 0.000 0.645 423 D CB -1.147 39.502 40.800 -0.251 0.000 1.039 423 D HN 1.164 nan 8.370 nan 0.000 0.423 424 G N -2.226 105.763 108.800 -1.352 0.000 2.176 424 G HA2 -0.297 3.668 3.960 0.008 0.000 0.253 424 G HA3 -0.297 3.668 3.960 0.008 0.000 0.253 424 G C 0.307 174.863 174.900 -0.574 0.000 0.979 424 G CA 0.221 44.925 45.100 -0.660 0.000 0.641 424 G HN 0.609 nan 8.290 nan 0.000 0.530 425 V N 1.277 120.717 119.914 -0.789 0.000 2.370 425 V HA 0.657 4.782 4.120 0.008 0.000 0.283 425 V C 0.233 176.000 176.094 -0.544 0.000 1.023 425 V CA -0.798 61.173 62.300 -0.548 0.000 0.857 425 V CB 1.629 33.220 31.823 -0.387 0.000 0.985 425 V HN 0.389 nan 8.190 nan 0.000 0.443 426 L N 6.227 127.192 121.223 -0.430 0.000 2.260 426 L HA 0.503 4.848 4.340 0.008 0.000 0.289 426 L C 0.209 176.967 176.870 -0.186 0.000 1.057 426 L CA 0.154 54.889 54.840 -0.175 0.000 0.811 426 L CB 0.683 42.731 42.059 -0.018 0.000 1.184 426 L HN 0.645 nan 8.230 nan 0.000 0.429 427 R N 5.567 126.000 120.500 -0.111 0.000 2.229 427 R HA 0.573 4.918 4.340 0.008 0.000 0.328 427 R C -1.455 174.804 176.300 -0.069 0.000 1.009 427 R CA -0.548 55.483 56.100 -0.115 0.000 0.864 427 R CB 0.584 30.818 30.300 -0.111 0.000 1.085 427 R HN 0.706 nan 8.270 nan 0.000 0.453 428 L N 4.297 125.465 121.223 -0.090 0.000 2.296 428 L HA 0.514 4.858 4.340 0.008 0.000 0.286 428 L C 0.050 176.791 176.870 -0.214 0.000 1.023 428 L CA -1.110 53.680 54.840 -0.083 0.000 0.812 428 L CB 1.573 43.640 42.059 0.014 0.000 1.223 428 L HN 0.457 nan 8.230 nan 0.000 0.421 429 R N 2.240 122.451 120.500 -0.482 0.000 2.340 429 R HA 0.507 4.852 4.340 0.008 0.000 0.300 429 R C -1.244 174.714 176.300 -0.571 0.000 1.069 429 R CA -0.189 55.491 56.100 -0.700 0.000 0.984 429 R CB 1.028 30.517 30.300 -1.351 0.000 1.003 429 R HN 0.422 nan 8.270 nan 0.000 0.459 430 V N 5.905 125.660 119.914 -0.267 0.000 2.380 430 V HA 0.392 4.517 4.120 0.008 0.000 0.286 430 V C -0.527 175.547 176.094 -0.033 0.000 1.015 430 V CA -0.562 61.706 62.300 -0.053 0.000 0.834 430 V CB 0.865 32.845 31.823 0.262 0.000 1.009 430 V HN 0.976 nan 8.190 nan 0.000 0.428 431 E N 3.496 123.663 120.200 -0.056 0.000 2.458 431 E HA 0.832 5.187 4.350 0.008 0.000 0.278 431 E C 0.004 176.647 176.600 0.072 0.000 1.004 431 E CA -0.486 55.927 56.400 0.022 0.000 0.823 431 E CB 2.273 31.984 29.700 0.019 0.000 1.396 431 E HN 1.209 nan 8.360 nan 0.000 0.463 432 G N -1.132 107.715 108.800 0.079 0.000 2.795 432 G HA2 0.218 4.183 3.960 0.008 0.000 0.664 432 G HA3 0.218 4.183 3.960 0.008 0.000 0.664 432 G C 0.760 175.687 174.900 0.044 0.000 1.381 432 G CA 0.466 45.612 45.100 0.077 0.000 0.853 432 G HN 1.890 nan 8.290 nan 0.000 0.545 433 G N -1.292 107.530 108.800 0.037 0.000 2.176 433 G HA2 0.448 4.412 3.960 0.008 0.000 0.253 433 G HA3 0.448 4.412 3.960 0.008 0.000 0.253 433 G C 1.718 176.621 174.900 0.005 0.000 0.979 433 G CA 0.760 45.869 45.100 0.015 0.000 0.641 433 G HN 3.313 nan 8.290 nan 0.000 0.530 434 G N -1.355 107.454 108.800 0.016 0.000 2.752 434 G HA2 0.300 4.264 3.960 0.008 0.000 0.234 434 G HA3 0.300 4.264 3.960 0.008 0.000 0.234 434 G C -0.005 174.897 174.900 0.002 0.000 1.367 434 G CA 0.930 46.039 45.100 0.015 0.000 0.879 434 G HN 2.068 nan 8.290 nan 0.000 0.563 435 S N -1.736 113.970 115.700 0.010 0.000 2.656 435 S HA 0.831 5.306 4.470 0.008 0.000 0.273 435 S C -0.488 174.124 174.600 0.020 0.000 1.168 435 S CA 0.082 58.289 58.200 0.011 0.000 0.817 435 S CB 1.277 64.517 63.200 0.067 0.000 1.146 435 S HN 1.822 nan 8.310 nan 0.000 0.475 436 I N -1.036 119.561 120.570 0.045 0.000 3.074 436 I HA 0.586 4.761 4.170 0.008 0.000 0.310 436 I C -0.350 175.877 176.117 0.184 0.000 1.153 436 I CA -0.878 60.463 61.300 0.068 0.000 0.993 436 I CB 1.704 39.712 38.000 0.014 0.000 1.237 436 I HN 0.396 nan 8.210 nan 0.000 0.443 437 T N 3.743 118.366 114.554 0.116 0.000 2.902 437 T HA 0.286 4.641 4.350 0.008 0.000 0.301 437 T C -0.447 174.341 174.700 0.146 0.000 1.012 437 T CA 0.500 62.656 62.100 0.093 0.000 1.151 437 T CB -0.502 68.387 68.868 0.035 0.000 0.946 437 T HN 0.850 nan 8.240 nan 0.000 0.542 438 H N -0.322 118.745 119.070 -0.005 0.000 3.003 438 H HA 0.369 4.930 4.556 0.007 0.000 0.327 438 H C -0.098 175.235 175.328 0.009 0.000 1.353 438 H CA -0.654 55.384 56.048 -0.016 0.000 1.142 438 H CB 0.569 30.303 29.762 -0.047 0.000 1.864 438 H HN 0.488 nan 8.280 nan 0.000 0.529 439 S N 0.746 116.451 115.700 0.008 0.000 2.549 439 S HA 0.248 4.723 4.470 0.008 0.000 0.225 439 S C 0.009 174.689 174.600 0.134 0.000 1.039 439 S CA -0.371 57.834 58.200 0.009 0.000 0.942 439 S CB 0.283 63.498 63.200 0.025 0.000 0.881 439 S HN 0.603 nan 8.310 nan 0.000 0.503 440 N N 1.607 120.400 118.700 0.154 0.000 2.262 440 N HA 0.503 5.248 4.740 0.008 0.000 0.295 440 N C -1.674 173.827 175.510 -0.016 0.000 1.161 440 N CA -0.302 52.762 53.050 0.023 0.000 0.767 440 N CB 2.350 40.810 38.487 -0.045 0.000 1.499 440 N HN 0.361 nan 8.380 nan 0.000 0.476 441 S N -0.343 115.265 115.700 -0.154 0.000 2.557 441 S HA 0.385 4.859 4.470 0.008 0.000 0.291 441 S C -0.703 173.816 174.600 -0.135 0.000 1.116 441 S CA -0.906 57.193 58.200 -0.170 0.000 0.992 441 S CB 2.369 65.549 63.200 -0.033 0.000 1.028 441 S HN 0.510 nan 8.310 nan 0.000 0.484 442 K N 2.734 123.000 120.400 -0.224 0.000 2.334 442 K HA 0.347 4.672 4.320 0.008 0.000 0.265 442 K C -1.546 174.952 176.600 -0.170 0.000 1.039 442 K CA -0.533 55.670 56.287 -0.140 0.000 0.920 442 K CB 0.464 32.885 32.500 -0.133 0.000 1.160 442 K HN 0.694 nan 8.250 nan 0.000 0.451 443 W N 5.756 126.812 121.300 -0.406 0.000 2.316 443 W HA 0.278 4.943 4.660 0.009 0.000 0.321 443 W C -1.862 174.446 176.519 -0.352 0.000 1.203 443 W CA -1.878 55.168 57.345 -0.499 0.000 1.214 443 W CB 0.576 29.343 29.460 -1.156 0.000 1.169 443 W HN 0.479 nan 8.180 nan 0.000 0.561 444 P HA 0.288 nan 4.420 nan 0.000 0.276 444 P C -0.669 176.682 177.300 0.086 0.000 1.261 444 P CA -0.441 62.683 63.100 0.040 0.000 0.800 444 P CB 0.628 32.355 31.700 0.046 0.000 1.066 445 A N 1.754 124.637 122.820 0.105 0.000 2.511 445 A HA 0.373 4.698 4.320 0.008 0.000 0.242 445 A C 0.312 178.004 177.584 0.180 0.000 1.069 445 A CA 0.385 52.517 52.037 0.159 0.000 0.763 445 A CB -0.791 18.289 19.000 0.134 0.000 1.001 445 A HN 0.502 nan 8.150 nan 0.000 0.498 446 M N 2.015 121.758 119.600 0.239 0.000 2.267 446 M HA 0.271 4.756 4.480 0.008 0.000 0.289 446 M C -0.761 175.693 176.300 0.258 0.000 1.043 446 M CA -0.143 55.306 55.300 0.247 0.000 0.928 446 M CB 2.620 35.405 32.600 0.309 0.000 1.613 446 M HN 0.609 nan 8.290 nan 0.000 0.450 447 T N 2.704 117.396 114.554 0.231 0.000 2.767 447 T HA 0.521 4.875 4.350 0.008 0.000 0.288 447 T C -0.413 174.453 174.700 0.277 0.000 0.963 447 T CA -0.453 61.798 62.100 0.251 0.000 1.019 447 T CB 1.035 70.033 68.868 0.216 0.000 0.923 447 T HN 0.379 nan 8.240 nan 0.000 0.468 448 V N 3.844 123.942 119.914 0.307 0.000 2.357 448 V HA 0.536 4.660 4.120 0.008 0.000 0.284 448 V C -0.115 176.180 176.094 0.336 0.000 1.018 448 V CA -0.577 61.930 62.300 0.345 0.000 0.841 448 V CB 1.582 33.622 31.823 0.361 0.000 0.991 448 V HN 0.959 nan 8.190 nan 0.000 0.437 449 S N 4.517 120.441 115.700 0.372 0.000 2.542 449 S HA 0.942 5.416 4.470 0.008 0.000 0.293 449 S C -1.242 173.604 174.600 0.411 0.000 1.089 449 S CA -0.680 57.651 58.200 0.219 0.000 0.961 449 S CB 1.876 65.232 63.200 0.261 0.000 1.062 449 S HN 0.792 nan 8.310 nan 0.000 0.483 450 Y N -1.081 119.280 120.300 0.101 0.000 2.662 450 Y HA 0.638 5.193 4.550 0.008 0.000 0.334 450 Y C -3.450 172.379 175.900 -0.119 0.000 1.185 450 Y CA -2.556 55.510 58.100 -0.056 0.000 1.074 450 Y CB 0.127 38.450 38.460 -0.229 0.000 1.330 450 Y HN 0.361 nan 8.280 nan 0.000 0.458 451 P HA 0.245 nan 4.420 nan 0.000 0.275 451 P C -0.941 176.170 177.300 -0.316 0.000 1.227 451 P CA -0.144 62.767 63.100 -0.314 0.000 0.781 451 P CB 1.430 32.947 31.700 -0.305 0.000 0.906 452 R N 1.875 122.188 120.500 -0.311 0.000 2.474 452 R HA 0.364 4.709 4.340 0.008 0.000 0.295 452 R C 0.158 176.327 176.300 -0.219 0.000 0.980 452 R CA -0.632 55.294 56.100 -0.291 0.000 0.934 452 R CB 0.894 31.033 30.300 -0.269 0.000 1.101 452 R HN 0.428 nan 8.270 nan 0.000 0.469 453 S N 2.378 117.870 115.700 -0.347 0.000 2.558 453 S HA 0.004 4.479 4.470 0.008 0.000 0.288 453 S C 0.429 174.968 174.600 -0.103 0.000 1.318 453 S CA -0.035 57.945 58.200 -0.366 0.000 1.056 453 S CB 0.207 63.108 63.200 -0.498 0.000 0.853 453 S HN 0.537 nan 8.310 nan 0.000 0.505 454 F N 0.796 120.668 119.950 -0.129 0.000 2.880 454 F HA 0.411 4.943 4.527 0.008 0.000 0.346 454 F C 0.436 176.225 175.800 -0.019 0.000 1.054 454 F CA -0.293 57.678 58.000 -0.049 0.000 1.151 454 F CB -0.323 38.677 39.000 -0.001 0.000 1.066 454 F HN 0.502 nan 8.300 nan 0.000 0.566 455 T N 0.000 114.263 114.554 -0.485 0.000 3.816 455 T HA 0.000 4.355 4.350 0.008 0.000 0.228 455 T CA 0.000 61.957 62.100 -0.239 0.000 1.349 455 T CB 0.000 68.723 68.868 -0.241 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658