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 3eoy_1_B DATA FIRST_RESID 295 DATA SEQUENCE NLRYPIADVS GGIGMSPNYR FRQSMWIGIV SYSGSGLNWR VQVNSDIFIV DATA SEQUENCE DDYIHICLPA FDGFSIADGG DLSLNFVTGL LPPLLTGDTE PAFHNDVVTY DATA SEQUENCE GAQTVAIGLS SGGTPQYMSK NLWVEQWQDG VLRLRVEGGG SITHSNSKWP DATA SEQUENCE AMTVSYPRSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 295 N HA 0.000 nan 4.740 nan 0.000 0.220 295 N C 0.000 175.511 175.510 0.002 0.000 1.280 295 N CA 0.000 53.052 53.050 0.003 0.000 0.885 295 N CB 0.000 38.487 38.487 0.001 0.000 1.341 296 L N 1.616 122.843 121.223 0.007 0.000 2.287 296 L HA 0.558 4.897 4.340 -0.002 0.000 0.287 296 L C -0.197 176.684 176.870 0.019 0.000 1.022 296 L CA -0.679 54.165 54.840 0.006 0.000 0.814 296 L CB 1.404 43.468 42.059 0.008 0.000 1.217 296 L HN -0.145 nan 8.230 nan 0.000 0.420 297 R N 2.833 123.340 120.500 0.011 0.000 2.255 297 R HA 0.228 4.566 4.340 -0.002 0.000 0.326 297 R C -0.600 175.725 176.300 0.041 0.000 0.986 297 R CA -0.898 55.223 56.100 0.035 0.000 0.847 297 R CB 1.199 31.511 30.300 0.021 0.000 1.111 297 R HN 0.387 nan 8.270 nan 0.000 0.452 298 Y N 5.606 125.873 120.300 -0.055 0.000 2.890 298 Y HA -0.073 4.476 4.550 -0.002 0.000 0.341 298 Y C -0.754 175.060 175.900 -0.144 0.000 1.269 298 Y CA -0.372 57.679 58.100 -0.080 0.000 1.517 298 Y CB 0.598 39.034 38.460 -0.039 0.000 1.314 298 Y HN 0.498 nan 8.280 nan 0.000 0.622 299 P HA -0.025 nan 4.420 nan 0.000 0.242 299 P C -0.320 176.646 177.300 -0.556 0.000 1.197 299 P CA 0.684 62.980 63.100 -1.340 0.000 0.765 299 P CB 0.088 30.724 31.700 -1.773 0.000 0.936 300 I N 1.016 121.401 120.570 -0.308 0.000 2.416 300 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 300 I C 0.852 176.941 176.117 -0.047 0.000 1.051 300 I CA -0.687 60.520 61.300 -0.156 0.000 1.375 300 I CB 0.383 38.312 38.000 -0.118 0.000 1.407 300 I HN -0.009 nan 8.210 nan 0.000 0.516 301 A N 5.110 127.921 122.820 -0.015 0.000 2.529 301 A HA 0.475 4.794 4.320 -0.002 0.000 0.296 301 A C -1.157 176.441 177.584 0.023 0.000 1.205 301 A CA -0.705 51.352 52.037 0.032 0.000 0.671 301 A CB 0.960 20.014 19.000 0.090 0.000 1.301 301 A HN 0.556 nan 8.150 nan 0.000 0.450 302 D N 0.048 120.467 120.400 0.031 0.000 2.325 302 D HA 0.446 5.085 4.640 -0.002 0.000 0.251 302 D C -0.942 175.375 176.300 0.029 0.000 1.196 302 D CA 0.415 54.429 54.000 0.024 0.000 0.866 302 D CB 0.740 41.553 40.800 0.022 0.000 1.101 302 D HN 0.232 nan 8.370 nan 0.000 0.476 303 V N 4.156 124.084 119.914 0.024 0.000 2.326 303 V HA 0.217 4.335 4.120 -0.002 0.000 0.281 303 V C -0.065 176.041 176.094 0.021 0.000 1.015 303 V CA -0.519 61.797 62.300 0.027 0.000 0.823 303 V CB 0.779 32.619 31.823 0.028 0.000 1.009 303 V HN 0.920 nan 8.190 nan 0.000 0.436 304 S N 3.181 118.894 115.700 0.022 0.000 3.436 304 S HA -0.144 4.325 4.470 -0.002 0.000 0.393 304 S C 1.332 175.940 174.600 0.013 0.000 0.914 304 S CA 0.949 59.159 58.200 0.017 0.000 1.317 304 S CB -1.720 61.490 63.200 0.017 0.000 0.920 304 S HN 2.524 nan 8.310 nan 0.000 0.564 305 G N 0.911 109.719 108.800 0.013 0.000 2.779 305 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.230 305 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.230 305 G C 1.012 175.917 174.900 0.008 0.000 1.243 305 G CA 0.591 45.697 45.100 0.010 0.000 0.769 305 G HN 2.210 nan 8.290 nan 0.000 0.516 306 G N -0.336 108.469 108.800 0.008 0.000 2.547 306 G HA2 0.585 4.543 3.960 -0.002 0.000 0.291 306 G HA3 0.585 4.543 3.960 -0.002 0.000 0.291 306 G C 0.062 174.965 174.900 0.005 0.000 1.211 306 G CA -0.583 44.520 45.100 0.005 0.000 0.950 306 G HN 0.702 nan 8.290 nan 0.000 0.504 307 I N 1.683 122.253 120.570 0.000 0.000 2.421 307 I HA 0.338 4.507 4.170 -0.002 0.000 0.291 307 I C 1.083 177.196 176.117 -0.006 0.000 1.089 307 I CA 0.286 61.584 61.300 -0.004 0.000 1.354 307 I CB 0.456 38.450 38.000 -0.010 0.000 1.413 307 I HN 0.538 nan 8.210 nan 0.000 0.513 308 G N 6.142 114.940 108.800 -0.004 0.000 3.243 308 G HA2 0.632 4.590 3.960 -0.002 0.000 0.248 308 G HA3 0.632 4.590 3.960 -0.002 0.000 0.248 308 G C -1.184 173.708 174.900 -0.014 0.000 1.267 308 G CA -0.730 44.369 45.100 -0.002 0.000 0.906 308 G HN 0.442 nan 8.290 nan 0.000 0.592 309 M N 1.282 120.883 119.600 0.002 0.000 2.227 309 M HA 0.517 4.996 4.480 -0.002 0.000 0.335 309 M C 0.090 176.419 176.300 0.049 0.000 1.053 309 M CA -0.538 54.759 55.300 -0.006 0.000 0.973 309 M CB 1.757 34.371 32.600 0.024 0.000 1.623 309 M HN 0.497 nan 8.290 nan 0.000 0.434 310 S N 5.567 121.294 115.700 0.044 0.000 2.546 310 S HA 0.141 4.610 4.470 -0.002 0.000 0.290 310 S C -1.879 172.840 174.600 0.199 0.000 1.262 310 S CA -0.956 57.332 58.200 0.146 0.000 1.083 310 S CB 0.488 63.844 63.200 0.260 0.000 0.859 310 S HN 0.585 nan 8.310 nan 0.000 0.495 311 P HA -0.061 nan 4.420 nan 0.000 0.219 311 P C 0.503 177.917 177.300 0.190 0.000 1.146 311 P CA 1.181 64.379 63.100 0.164 0.000 0.808 311 P CB -0.024 31.755 31.700 0.132 0.000 0.779 312 N N -2.201 116.630 118.700 0.218 0.000 2.381 312 N HA -0.184 4.555 4.740 -0.002 0.000 0.182 312 N C 1.534 177.200 175.510 0.259 0.000 1.025 312 N CA 0.465 53.638 53.050 0.206 0.000 0.888 312 N CB -0.583 38.026 38.487 0.203 0.000 0.965 312 N HN 0.217 nan 8.380 nan 0.000 0.438 313 Y N 1.511 121.916 120.300 0.176 0.000 2.269 313 Y HA 0.106 4.655 4.550 -0.002 0.000 0.294 313 Y C 1.905 177.843 175.900 0.063 0.000 1.120 313 Y CA 1.069 59.212 58.100 0.073 0.000 1.159 313 Y CB 0.080 38.422 38.460 -0.196 0.000 1.024 313 Y HN -0.133 nan 8.280 nan 0.000 0.532 314 R N -1.204 119.277 120.500 -0.032 0.000 2.062 314 R HA -0.003 4.335 4.340 -0.002 0.000 0.229 314 R C -0.459 175.899 176.300 0.097 0.000 1.128 314 R CA 1.140 57.204 56.100 -0.060 0.000 0.960 314 R CB -0.189 30.157 30.300 0.077 0.000 0.855 314 R HN 0.231 nan 8.270 nan 0.000 0.432 315 F N 0.655 120.599 119.950 -0.011 0.000 2.585 315 F HA 0.413 4.939 4.527 -0.002 0.000 0.319 315 F C -1.163 174.677 175.800 0.067 0.000 1.165 315 F CA -1.249 56.770 58.000 0.032 0.000 0.949 315 F CB 1.568 40.591 39.000 0.038 0.000 1.218 315 F HN -0.286 nan 8.300 nan 0.000 0.453 316 R N 5.349 125.530 120.500 -0.532 0.000 2.500 316 R HA 0.339 4.678 4.340 -0.002 0.000 0.299 316 R C -1.647 174.304 176.300 -0.581 0.000 1.038 316 R CA -0.486 55.369 56.100 -0.409 0.000 0.903 316 R CB 1.530 31.728 30.300 -0.170 0.000 1.177 316 R HN 0.820 nan 8.270 nan 0.000 0.455 317 Q N 2.673 122.141 119.800 -0.553 0.000 2.282 317 Q HA 0.488 4.826 4.340 -0.002 0.000 0.260 317 Q C -1.271 174.583 176.000 -0.244 0.000 0.964 317 Q CA -0.313 55.247 55.803 -0.404 0.000 0.880 317 Q CB 2.135 30.740 28.738 -0.221 0.000 1.286 317 Q HN 0.647 nan 8.270 nan 0.000 0.445 318 S N 2.662 118.196 115.700 -0.277 0.000 3.121 318 S HA 0.759 5.228 4.470 -0.002 0.000 0.324 318 S C -1.518 172.995 174.600 -0.145 0.000 1.192 318 S CA -0.657 57.446 58.200 -0.162 0.000 0.937 318 S CB 1.459 64.587 63.200 -0.120 0.000 1.336 318 S HN 0.705 nan 8.310 nan 0.000 0.664 319 M N 0.876 120.455 119.600 -0.035 0.000 2.562 319 M HA 0.370 4.849 4.480 -0.002 0.000 0.281 319 M C -2.535 173.882 176.300 0.195 0.000 1.195 319 M CA -0.364 54.961 55.300 0.041 0.000 0.888 319 M CB 2.226 34.838 32.600 0.020 0.000 1.731 319 M HN 0.774 nan 8.290 nan 0.000 0.493 320 W N 4.851 126.166 121.300 0.025 0.000 2.781 320 W HA 0.673 5.332 4.660 -0.002 0.000 0.333 320 W C -2.140 174.404 176.519 0.041 0.000 1.047 320 W CA -0.577 56.815 57.345 0.079 0.000 1.236 320 W CB 0.959 30.541 29.460 0.203 0.000 1.394 320 W HN 0.372 nan 8.180 nan 0.000 0.466 321 I N 7.407 127.694 120.570 -0.471 0.000 2.750 321 I HA 0.566 4.735 4.170 -0.002 0.000 0.279 321 I C 0.563 176.144 176.117 -0.894 0.000 1.206 321 I CA -0.175 60.773 61.300 -0.586 0.000 1.101 321 I CB 0.481 38.322 38.000 -0.265 0.000 1.431 321 I HN 0.523 nan 8.210 nan 0.000 0.551 322 G N 3.754 111.479 108.800 -1.791 0.000 3.257 322 G HA2 0.741 4.700 3.960 -0.002 0.000 0.205 322 G HA3 0.741 4.700 3.960 -0.002 0.000 0.205 322 G C -0.845 173.539 174.900 -0.860 0.000 1.234 322 G CA -0.460 43.899 45.100 -1.236 0.000 0.918 322 G HN 0.043 nan 8.290 nan 0.000 0.602 323 I N 1.215 121.582 120.570 -0.338 0.000 2.362 323 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 323 I C -0.218 175.878 176.117 -0.034 0.000 0.994 323 I CA -0.929 60.260 61.300 -0.184 0.000 1.158 323 I CB 1.035 38.976 38.000 -0.100 0.000 1.315 323 I HN -0.021 nan 8.210 nan 0.000 0.451 324 V N 5.673 125.510 119.914 -0.128 0.000 2.439 324 V HA 0.469 4.588 4.120 -0.002 0.000 0.282 324 V C 0.281 176.253 176.094 -0.202 0.000 1.039 324 V CA -0.244 61.968 62.300 -0.148 0.000 0.913 324 V CB 1.599 33.226 31.823 -0.327 0.000 0.983 324 V HN 0.840 nan 8.190 nan 0.000 0.460 325 S N 4.079 119.641 115.700 -0.229 0.000 2.647 325 S HA 0.538 5.007 4.470 -0.002 0.000 0.300 325 S C -1.016 173.337 174.600 -0.412 0.000 1.129 325 S CA -0.485 57.539 58.200 -0.292 0.000 1.029 325 S CB 1.181 64.259 63.200 -0.203 0.000 1.007 325 S HN 0.630 nan 8.310 nan 0.000 0.484 326 Y N 2.168 121.939 120.300 -0.883 0.000 2.316 326 Y HA 0.714 5.263 4.550 -0.002 0.000 0.324 326 Y C 0.306 175.862 175.900 -0.574 0.000 1.267 326 Y CA 0.116 57.694 58.100 -0.870 0.000 1.311 326 Y CB 1.200 38.724 38.460 -1.560 0.000 1.267 326 Y HN 0.684 nan 8.280 nan 0.000 0.516 327 S N 1.583 116.532 115.700 -1.252 0.000 2.586 327 S HA 0.649 5.117 4.470 -0.002 0.000 0.277 327 S C -1.116 173.064 174.600 -0.700 0.000 1.131 327 S CA 0.018 57.791 58.200 -0.713 0.000 0.848 327 S CB 0.776 63.731 63.200 -0.409 0.000 1.091 327 S HN 1.700 nan 8.310 nan 0.000 0.453 328 G N 1.305 109.906 108.800 -0.331 0.000 2.326 328 G HA2 0.433 4.391 3.960 -0.002 0.000 0.299 328 G HA3 0.433 4.391 3.960 -0.002 0.000 0.299 328 G C -0.065 174.819 174.900 -0.025 0.000 1.643 328 G CA 0.252 45.245 45.100 -0.178 0.000 0.916 328 G HN 1.807 nan 8.290 nan 0.000 0.700 329 S N -0.642 115.057 115.700 -0.000 0.000 3.641 329 S HA 0.070 4.539 4.470 -0.002 0.000 0.346 329 S C 2.522 177.148 174.600 0.044 0.000 1.074 329 S CA 2.364 60.586 58.200 0.038 0.000 1.026 329 S CB -1.274 61.973 63.200 0.078 0.000 0.908 329 S HN 2.956 nan 8.310 nan 0.000 0.479 330 G N -0.530 108.280 108.800 0.017 0.000 2.284 330 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 330 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 330 G C 0.057 174.987 174.900 0.050 0.000 0.997 330 G CA 0.373 45.486 45.100 0.023 0.000 0.621 330 G HN 0.731 nan 8.290 nan 0.000 0.534 331 L N 1.421 122.701 121.223 0.096 0.000 2.360 331 L HA 0.409 4.748 4.340 -0.002 0.000 0.276 331 L C -0.152 176.802 176.870 0.140 0.000 1.121 331 L CA -0.332 54.626 54.840 0.196 0.000 0.845 331 L CB 0.548 42.822 42.059 0.358 0.000 1.143 331 L HN 0.161 nan 8.230 nan 0.000 0.452 332 N N 4.911 123.719 118.700 0.180 0.000 2.260 332 N HA 0.572 5.311 4.740 -0.002 0.000 0.293 332 N C -1.487 174.171 175.510 0.248 0.000 1.058 332 N CA -0.470 52.616 53.050 0.060 0.000 0.824 332 N CB 2.826 41.317 38.487 0.007 0.000 1.551 332 N HN 0.616 nan 8.380 nan 0.000 0.475 333 W N 0.177 121.571 121.300 0.156 0.000 3.173 333 W HA 0.438 5.097 4.660 -0.002 0.000 0.313 333 W C -1.431 175.168 176.519 0.133 0.000 1.228 333 W CA -0.837 56.612 57.345 0.174 0.000 1.185 333 W CB 0.867 30.536 29.460 0.348 0.000 1.390 333 W HN 0.492 nan 8.180 nan 0.000 0.568 334 R N 0.617 121.371 120.500 0.425 0.000 2.837 334 R HA 0.903 5.242 4.340 -0.002 0.000 0.271 334 R C -1.828 174.634 176.300 0.269 0.000 0.993 334 R CA -1.038 55.187 56.100 0.208 0.000 0.931 334 R CB 2.353 32.687 30.300 0.057 0.000 1.206 334 R HN 0.264 nan 8.270 nan 0.000 0.474 335 V N 0.934 120.899 119.914 0.084 0.000 2.851 335 V HA 0.254 4.373 4.120 -0.002 0.000 0.307 335 V C -0.739 175.265 176.094 -0.150 0.000 1.129 335 V CA -0.945 61.355 62.300 -0.001 0.000 0.932 335 V CB 1.858 33.669 31.823 -0.019 0.000 1.024 335 V HN 0.718 nan 8.190 nan 0.000 0.426 336 Q N 2.219 121.937 119.800 -0.137 0.000 2.288 336 Q HA 0.675 5.014 4.340 -0.002 0.000 0.254 336 Q C -1.328 174.523 176.000 -0.249 0.000 0.932 336 Q CA 0.092 55.766 55.803 -0.216 0.000 0.902 336 Q CB 1.917 30.564 28.738 -0.153 0.000 1.203 336 Q HN 0.693 nan 8.270 nan 0.000 0.415 337 V N 3.754 123.445 119.914 -0.372 0.000 3.087 337 V HA 0.441 4.560 4.120 -0.002 0.000 0.306 337 V C -1.720 174.180 176.094 -0.324 0.000 1.187 337 V CA -0.773 61.345 62.300 -0.303 0.000 0.999 337 V CB 2.834 34.471 31.823 -0.310 0.000 1.049 337 V HN 0.907 nan 8.190 nan 0.000 0.431 338 N N 2.742 121.352 118.700 -0.151 0.000 2.511 338 N HA 0.658 5.397 4.740 -0.002 0.000 0.249 338 N C -1.077 174.445 175.510 0.019 0.000 0.971 338 N CA -0.248 52.747 53.050 -0.091 0.000 0.938 338 N CB 1.659 40.116 38.487 -0.050 0.000 1.131 338 N HN 0.831 nan 8.380 nan 0.000 0.505 339 S N 0.728 116.482 115.700 0.089 0.000 2.542 339 S HA 0.497 4.965 4.470 -0.002 0.000 0.293 339 S C -0.781 173.902 174.600 0.139 0.000 1.089 339 S CA -1.046 57.260 58.200 0.176 0.000 0.961 339 S CB 1.943 65.331 63.200 0.314 0.000 1.062 339 S HN 0.207 nan 8.310 nan 0.000 0.483 340 D N 1.086 121.530 120.400 0.074 0.000 2.329 340 D HA 0.420 5.059 4.640 -0.002 0.000 0.246 340 D C -0.394 175.769 176.300 -0.228 0.000 1.111 340 D CA -0.033 53.891 54.000 -0.126 0.000 0.941 340 D CB 0.854 41.551 40.800 -0.173 0.000 1.169 340 D HN 0.428 nan 8.370 nan 0.000 0.441 341 I N 1.981 122.257 120.570 -0.490 0.000 2.512 341 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 341 I C -0.849 174.897 176.117 -0.617 0.000 1.069 341 I CA -0.514 60.563 61.300 -0.372 0.000 1.056 341 I CB 0.917 38.823 38.000 -0.158 0.000 1.229 341 I HN 0.136 nan 8.210 nan 0.000 0.429 342 F N 6.163 126.143 119.950 0.050 0.000 2.482 342 F HA 0.588 5.114 4.527 -0.001 0.000 0.331 342 F C 0.286 176.089 175.800 0.003 0.000 1.115 342 F CA -0.684 57.322 58.000 0.011 0.000 0.955 342 F CB 1.843 40.954 39.000 0.185 0.000 1.136 342 F HN 0.146 nan 8.300 nan 0.000 0.452 343 I N 4.137 124.734 120.570 0.045 0.000 2.382 343 I HA 0.430 4.598 4.170 -0.002 0.000 0.285 343 I C -1.136 175.001 176.117 0.033 0.000 1.007 343 I CA -0.787 60.503 61.300 -0.017 0.000 1.142 343 I CB 1.492 39.431 38.000 -0.101 0.000 1.289 343 I HN 0.224 nan 8.210 nan 0.000 0.453 344 V N 5.894 125.871 119.914 0.104 0.000 2.378 344 V HA 0.389 4.508 4.120 -0.002 0.000 0.288 344 V C 0.061 176.117 176.094 -0.063 0.000 1.016 344 V CA -0.477 61.875 62.300 0.086 0.000 0.840 344 V CB 0.976 32.925 31.823 0.209 0.000 0.994 344 V HN 0.831 nan 8.190 nan 0.000 0.431 345 D N 2.989 123.155 120.400 -0.391 0.000 3.798 345 D HA -0.229 4.410 4.640 -0.002 0.000 0.150 345 D C 0.488 176.576 176.300 -0.353 0.000 0.953 345 D CA 1.634 55.194 54.000 -0.734 0.000 1.089 345 D CB -0.315 40.355 40.800 -0.217 0.000 0.535 345 D HN 0.697 nan 8.370 nan 0.000 0.563 346 D N 0.243 120.618 120.400 -0.042 0.000 2.358 346 D HA 0.122 4.761 4.640 -0.002 0.000 0.224 346 D C -0.068 176.081 176.300 -0.252 0.000 1.123 346 D CA 0.238 54.191 54.000 -0.079 0.000 0.833 346 D CB 0.087 40.828 40.800 -0.099 0.000 0.946 346 D HN 0.235 nan 8.370 nan 0.000 0.505 347 Y N 0.217 120.395 120.300 -0.203 0.000 2.528 347 Y HA 0.508 5.057 4.550 -0.002 0.000 0.335 347 Y C 0.077 175.692 175.900 -0.475 0.000 1.093 347 Y CA -1.081 56.818 58.100 -0.336 0.000 1.134 347 Y CB 2.425 40.708 38.460 -0.295 0.000 1.253 347 Y HN -0.204 nan 8.280 nan 0.000 0.478 348 I N 2.139 122.374 120.570 -0.557 0.000 2.533 348 I HA 0.400 4.569 4.170 -0.002 0.000 0.290 348 I C -1.536 174.221 176.117 -0.600 0.000 1.056 348 I CA -0.529 60.442 61.300 -0.548 0.000 1.057 348 I CB 1.114 38.742 38.000 -0.620 0.000 1.240 348 I HN 0.640 nan 8.210 nan 0.000 0.423 349 H N 7.896 126.972 119.070 0.010 0.000 2.489 349 H HA 0.503 5.058 4.556 -0.002 0.000 0.343 349 H C -0.933 174.481 175.328 0.144 0.000 1.086 349 H CA -0.544 55.587 56.048 0.139 0.000 1.198 349 H CB 2.220 32.141 29.762 0.265 0.000 1.490 349 H HN 0.478 nan 8.280 nan 0.000 0.504 350 I N 2.837 123.580 120.570 0.288 0.000 2.390 350 I HA 0.146 4.315 4.170 -0.002 0.000 0.283 350 I C -0.030 176.275 176.117 0.313 0.000 1.016 350 I CA -0.511 60.946 61.300 0.262 0.000 1.151 350 I CB 0.951 39.123 38.000 0.287 0.000 1.293 350 I HN 0.413 nan 8.210 nan 0.000 0.458 351 C N 7.448 126.928 119.300 0.299 0.000 2.210 351 C HA 0.337 4.796 4.460 -0.002 0.000 0.377 351 C C 0.768 175.924 174.990 0.276 0.000 1.037 351 C CA -0.726 58.474 59.018 0.303 0.000 1.405 351 C CB -1.579 26.370 27.740 0.349 0.000 1.802 351 C HN 0.562 nan 8.230 nan 0.000 0.495 352 L N 6.467 127.867 121.223 0.294 0.000 2.410 352 L HA 0.260 4.599 4.340 -0.002 0.000 0.273 352 L C -1.456 175.585 176.870 0.285 0.000 1.144 352 L CA -0.853 54.164 54.840 0.295 0.000 0.863 352 L CB 0.479 42.734 42.059 0.327 0.000 1.140 352 L HN 0.340 nan 8.230 nan 0.000 0.463 353 P HA 0.211 nan 4.420 nan 0.000 0.279 353 P C -0.795 176.709 177.300 0.339 0.000 1.276 353 P CA -0.600 62.645 63.100 0.241 0.000 0.801 353 P CB 1.012 32.819 31.700 0.178 0.000 1.127 354 A N 0.545 123.523 122.820 0.264 0.000 2.425 354 A HA 0.554 4.873 4.320 -0.002 0.000 0.242 354 A C -0.137 177.649 177.584 0.336 0.000 1.077 354 A CA 0.183 52.367 52.037 0.246 0.000 0.781 354 A CB -0.789 18.289 19.000 0.131 0.000 1.020 354 A HN 0.581 nan 8.150 nan 0.000 0.494 355 F N -1.148 118.888 119.950 0.144 0.000 2.713 355 F HA 0.605 5.131 4.527 -0.002 0.000 0.311 355 F C -1.252 174.602 175.800 0.090 0.000 1.141 355 F CA -1.451 56.590 58.000 0.068 0.000 0.939 355 F CB 1.009 40.014 39.000 0.010 0.000 1.325 355 F HN 0.420 nan 8.300 nan 0.000 0.453 356 D N 0.500 120.956 120.400 0.093 0.000 2.181 356 D HA 0.632 5.271 4.640 -0.002 0.000 0.248 356 D C -0.131 176.042 176.300 -0.212 0.000 1.020 356 D CA -0.151 53.800 54.000 -0.082 0.000 0.891 356 D CB 2.038 42.752 40.800 -0.144 0.000 1.187 356 D HN 1.005 nan 8.370 nan 0.000 0.443 357 G N -0.183 108.345 108.800 -0.454 0.000 2.827 357 G HA2 0.587 4.546 3.960 -0.002 0.000 0.296 357 G HA3 0.587 4.546 3.960 -0.002 0.000 0.296 357 G C -1.259 172.837 174.900 -1.340 0.000 1.362 357 G CA -0.564 43.837 45.100 -1.164 0.000 0.809 357 G HN 0.287 nan 8.290 nan 0.000 0.522 358 F N -0.035 119.112 119.950 -1.338 0.000 2.590 358 F HA 0.606 5.131 4.527 -0.002 0.000 0.379 358 F C 1.299 176.913 175.800 -0.309 0.000 1.154 358 F CA -0.598 56.986 58.000 -0.694 0.000 1.136 358 F CB 0.229 38.852 39.000 -0.630 0.000 1.601 358 F HN 0.290 nan 8.300 nan 0.000 0.504 359 S N 1.267 117.012 115.700 0.075 0.000 2.553 359 S HA 0.276 4.745 4.470 -0.002 0.000 0.293 359 S C -0.419 174.425 174.600 0.406 0.000 1.296 359 S CA -0.019 58.172 58.200 -0.015 0.000 1.046 359 S CB -0.489 62.661 63.200 -0.084 0.000 0.810 359 S HN 0.480 nan 8.310 nan 0.000 0.505 360 I N -1.503 119.347 120.570 0.468 0.000 2.656 360 I HA 0.846 5.015 4.170 -0.002 0.000 0.292 360 I C -0.256 176.128 176.117 0.445 0.000 1.144 360 I CA -1.334 60.225 61.300 0.432 0.000 1.038 360 I CB 1.724 39.770 38.000 0.077 0.000 1.244 360 I HN 0.607 nan 8.210 nan 0.000 0.420 361 A N 3.630 126.752 122.820 0.504 0.000 2.259 361 A HA 0.282 4.601 4.320 -0.002 0.000 0.278 361 A C 0.599 178.338 177.584 0.257 0.000 1.107 361 A CA 0.160 52.387 52.037 0.317 0.000 0.828 361 A CB 0.448 19.593 19.000 0.242 0.000 1.111 361 A HN 0.942 nan 8.150 nan 0.000 0.498 362 D N -0.386 120.115 120.400 0.168 0.000 2.097 362 D HA 0.055 4.693 4.640 -0.002 0.000 0.195 362 D C 0.942 177.316 176.300 0.124 0.000 0.989 362 D CA 1.960 56.032 54.000 0.120 0.000 0.827 362 D CB -0.041 40.812 40.800 0.089 0.000 0.966 362 D HN 0.658 nan 8.370 nan 0.000 0.456 363 G N -1.347 107.525 108.800 0.120 0.000 2.422 363 G HA2 0.607 4.566 3.960 -0.002 0.000 0.317 363 G HA3 0.607 4.566 3.960 -0.002 0.000 0.317 363 G C -0.316 174.633 174.900 0.081 0.000 1.210 363 G CA -0.135 45.019 45.100 0.090 0.000 0.930 363 G HN 0.296 nan 8.290 nan 0.000 0.468 364 G N 0.672 109.512 108.800 0.067 0.000 2.682 364 G HA2 0.632 4.591 3.960 -0.002 0.000 0.290 364 G HA3 0.632 4.591 3.960 -0.002 0.000 0.290 364 G C -1.855 172.957 174.900 -0.146 0.000 1.425 364 G CA -0.692 44.360 45.100 -0.080 0.000 0.807 364 G HN 0.413 nan 8.290 nan 0.000 0.482 365 D N 0.080 120.273 120.400 -0.344 0.000 2.502 365 D HA 0.427 5.066 4.640 -0.002 0.000 0.249 365 D C -1.077 175.069 176.300 -0.257 0.000 1.092 365 D CA -0.290 53.563 54.000 -0.244 0.000 0.839 365 D CB 2.889 43.556 40.800 -0.222 0.000 1.264 365 D HN 0.141 nan 8.370 nan 0.000 0.511 366 L N 1.715 122.879 121.223 -0.097 0.000 2.287 366 L HA 0.313 4.651 4.340 -0.002 0.000 0.287 366 L C -0.582 176.217 176.870 -0.120 0.000 1.022 366 L CA -0.182 54.611 54.840 -0.078 0.000 0.814 366 L CB 1.381 43.464 42.059 0.040 0.000 1.217 366 L HN 0.169 nan 8.230 nan 0.000 0.420 367 S N 5.767 121.364 115.700 -0.173 0.000 2.498 367 S HA 0.601 5.069 4.470 -0.002 0.000 0.317 367 S C -0.525 173.957 174.600 -0.196 0.000 1.090 367 S CA -0.632 57.463 58.200 -0.175 0.000 1.089 367 S CB 1.015 64.103 63.200 -0.186 0.000 0.997 367 S HN 0.410 nan 8.310 nan 0.000 0.470 368 L N 3.376 124.429 121.223 -0.284 0.000 2.265 368 L HA 0.415 4.754 4.340 -0.002 0.000 0.288 368 L C 0.194 176.656 176.870 -0.681 0.000 1.058 368 L CA -0.666 53.867 54.840 -0.513 0.000 0.809 368 L CB 0.347 41.782 42.059 -1.041 0.000 1.179 368 L HN 0.544 nan 8.230 nan 0.000 0.429 369 N N 2.475 121.000 118.700 -0.293 0.000 2.469 369 N HA 0.191 4.929 4.740 -0.002 0.000 0.239 369 N C 0.144 175.558 175.510 -0.160 0.000 1.053 369 N CA -0.233 52.696 53.050 -0.202 0.000 0.937 369 N CB 0.377 38.847 38.487 -0.027 0.000 1.163 369 N HN 0.310 nan 8.380 nan 0.000 0.509 370 F N 2.073 121.949 119.950 -0.123 0.000 2.797 370 F HA 0.088 4.613 4.527 -0.002 0.000 0.302 370 F C 1.806 177.627 175.800 0.034 0.000 1.130 370 F CA -0.079 57.842 58.000 -0.133 0.000 1.387 370 F CB 0.020 38.897 39.000 -0.205 0.000 1.107 370 F HN 0.357 nan 8.300 nan 0.000 0.577 371 V N -0.741 119.266 119.914 0.155 0.000 2.720 371 V HA -0.140 3.979 4.120 -0.002 0.000 0.256 371 V C 0.924 177.107 176.094 0.149 0.000 1.082 371 V CA 1.636 64.003 62.300 0.111 0.000 1.101 371 V CB -1.410 30.433 31.823 0.033 0.000 0.693 371 V HN 0.452 nan 8.190 nan 0.000 0.479 372 T N -3.660 111.027 114.554 0.223 0.000 2.923 372 T HA 0.634 4.983 4.350 -0.002 0.000 0.311 372 T C 0.364 175.263 174.700 0.333 0.000 1.183 372 T CA 0.202 62.426 62.100 0.207 0.000 1.020 372 T CB 1.996 70.928 68.868 0.106 0.000 1.165 372 T HN 0.675 nan 8.240 nan 0.000 0.482 373 G N 1.052 109.992 108.800 0.234 0.000 2.253 373 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.209 373 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.209 373 G C -0.109 174.999 174.900 0.345 0.000 0.997 373 G CA -0.332 44.867 45.100 0.165 0.000 0.640 373 G HN 0.921 nan 8.290 nan 0.000 0.496 374 L N 1.497 122.977 121.223 0.428 0.000 2.426 374 L HA 0.506 4.845 4.340 -0.002 0.000 0.271 374 L C 0.391 177.353 176.870 0.154 0.000 1.169 374 L CA -0.755 54.268 54.840 0.306 0.000 0.836 374 L CB 0.660 42.850 42.059 0.219 0.000 1.112 374 L HN 0.017 nan 8.230 nan 0.000 0.465 375 L N 4.788 126.073 121.223 0.104 0.000 2.307 375 L HA 0.443 4.782 4.340 -0.002 0.000 0.282 375 L C -1.985 174.904 176.870 0.031 0.000 1.051 375 L CA -1.742 53.130 54.840 0.054 0.000 0.804 375 L CB 0.466 42.545 42.059 0.034 0.000 1.197 375 L HN 0.299 nan 8.230 nan 0.000 0.431 376 P HA 0.033 nan 4.420 nan 0.000 0.265 376 P C -1.959 175.341 177.300 -0.000 0.000 1.187 376 P CA -0.435 62.672 63.100 0.012 0.000 0.766 376 P CB -0.009 31.697 31.700 0.011 0.000 0.820 377 P HA 0.145 nan 4.420 nan 0.000 0.249 377 P C -0.302 176.988 177.300 -0.016 0.000 1.544 377 P CA 0.189 63.282 63.100 -0.012 0.000 0.932 377 P CB 0.314 32.002 31.700 -0.019 0.000 1.524 378 L N 0.757 121.974 121.223 -0.011 0.000 2.397 378 L HA 0.262 4.601 4.340 -0.002 0.000 0.271 378 L C 0.468 177.339 176.870 0.002 0.000 1.148 378 L CA -0.398 54.431 54.840 -0.017 0.000 0.825 378 L CB 0.650 42.698 42.059 -0.019 0.000 1.117 378 L HN -0.036 nan 8.230 nan 0.000 0.456 379 L N 2.224 123.441 121.223 -0.010 0.000 2.342 379 L HA 0.337 4.676 4.340 -0.002 0.000 0.271 379 L C 1.229 178.115 176.870 0.026 0.000 1.008 379 L CA -0.638 54.211 54.840 0.014 0.000 0.818 379 L CB 1.804 43.865 42.059 0.003 0.000 1.296 379 L HN 0.575 nan 8.230 nan 0.000 0.427 380 T N 0.877 115.479 114.554 0.081 0.000 2.803 380 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 380 T C 1.678 176.493 174.700 0.193 0.000 1.052 380 T CA 1.692 63.881 62.100 0.148 0.000 1.136 380 T CB -0.150 68.827 68.868 0.182 0.000 0.864 380 T HN 0.934 nan 8.240 nan 0.000 0.467 381 G N 0.678 109.553 108.800 0.126 0.000 2.559 381 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.216 381 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.216 381 G C 1.070 175.923 174.900 -0.078 0.000 1.126 381 G CA 0.354 45.500 45.100 0.077 0.000 0.778 381 G HN 0.370 nan 8.290 nan 0.000 0.543 382 D N -0.328 120.022 120.400 -0.083 0.000 2.355 382 D HA 0.005 4.643 4.640 -0.002 0.000 0.218 382 D C 2.453 178.604 176.300 -0.248 0.000 1.004 382 D CA 1.060 54.971 54.000 -0.149 0.000 0.880 382 D CB 0.161 40.892 40.800 -0.115 0.000 0.911 382 D HN 0.371 nan 8.370 nan 0.000 0.528 383 T N -2.517 111.877 114.554 -0.266 0.000 3.145 383 T HA 0.095 4.444 4.350 -0.002 0.000 0.255 383 T C 0.512 174.850 174.700 -0.604 0.000 1.039 383 T CA -0.547 61.329 62.100 -0.373 0.000 0.928 383 T CB -0.039 68.537 68.868 -0.487 0.000 1.029 383 T HN -0.012 nan 8.240 nan 0.000 0.554 384 E N 2.446 122.115 120.200 -0.884 0.000 2.259 384 E HA 0.287 4.636 4.350 -0.002 0.000 0.281 384 E C -2.587 173.506 176.600 -0.846 0.000 1.037 384 E CA -2.459 53.023 56.400 -1.530 0.000 0.854 384 E CB 0.793 29.759 29.700 -1.223 0.000 1.051 384 E HN 0.210 nan 8.360 nan 0.000 0.409 385 P HA 0.004 nan 4.420 nan 0.000 0.270 385 P C -0.253 176.537 177.300 -0.850 0.000 1.223 385 P CA 0.120 62.736 63.100 -0.808 0.000 0.785 385 P CB 0.877 31.673 31.700 -1.506 0.000 0.923 386 A N 2.262 124.623 122.820 -0.765 0.000 2.019 386 A HA -0.144 4.174 4.320 -0.002 0.000 0.219 386 A C 1.221 178.365 177.584 -0.733 0.000 1.164 386 A CA 1.413 53.097 52.037 -0.589 0.000 0.644 386 A CB -1.429 17.413 19.000 -0.263 0.000 0.805 386 A HN 0.665 nan 8.150 nan 0.000 0.449 387 F N -1.631 118.069 119.950 -0.417 0.000 2.777 387 F HA 0.336 4.861 4.527 -0.002 0.000 0.291 387 F C 0.882 176.524 175.800 -0.264 0.000 1.187 387 F CA -0.931 56.859 58.000 -0.350 0.000 1.406 387 F CB -1.260 37.636 39.000 -0.173 0.000 0.982 387 F HN 0.260 nan 8.300 nan 0.000 0.509 388 H N 1.775 120.724 119.070 -0.202 0.000 1.452 388 H HA -0.372 4.182 4.556 -0.002 0.000 0.090 388 H C 0.785 176.123 175.328 0.017 0.000 1.026 388 H CA 1.709 57.662 56.048 -0.159 0.000 1.901 388 H CB -1.390 28.334 29.762 -0.064 0.000 2.257 388 H HN 0.644 nan 8.280 nan 0.000 0.961 389 N N 2.419 121.307 118.700 0.313 0.000 2.275 389 N HA 0.094 4.833 4.740 -0.002 0.000 0.236 389 N C -0.795 174.875 175.510 0.266 0.000 1.154 389 N CA -0.199 53.044 53.050 0.321 0.000 0.866 389 N CB 0.723 39.391 38.487 0.301 0.000 1.093 389 N HN 0.195 nan 8.380 nan 0.000 0.515 390 D N 0.800 121.371 120.400 0.284 0.000 2.361 390 D HA 0.029 4.667 4.640 -0.002 0.000 0.239 390 D C 0.107 176.494 176.300 0.145 0.000 1.200 390 D CA -0.011 54.095 54.000 0.177 0.000 0.915 390 D CB 1.823 42.702 40.800 0.132 0.000 1.170 390 D HN -0.114 nan 8.370 nan 0.000 0.444 391 V N 1.498 121.455 119.914 0.071 0.000 2.465 391 V HA 0.307 4.425 4.120 -0.002 0.000 0.279 391 V C 0.768 176.845 176.094 -0.028 0.000 1.045 391 V CA -0.285 62.051 62.300 0.060 0.000 0.938 391 V CB 1.219 33.081 31.823 0.065 0.000 0.986 391 V HN 0.427 nan 8.190 nan 0.000 0.467 392 V N 2.716 122.606 119.914 -0.040 0.000 3.119 392 V HA 0.754 4.872 4.120 -0.002 0.000 0.309 392 V C -0.062 175.999 176.094 -0.055 0.000 1.304 392 V CA -0.515 61.695 62.300 -0.151 0.000 1.057 392 V CB 2.265 33.816 31.823 -0.454 0.000 1.150 392 V HN 0.654 nan 8.190 nan 0.000 0.474 393 T N 0.355 114.808 114.554 -0.168 0.000 3.884 393 T HA 0.285 4.634 4.350 -0.002 0.000 0.284 393 T C -0.779 173.796 174.700 -0.209 0.000 0.961 393 T CA 0.062 61.881 62.100 -0.467 0.000 1.071 393 T CB -0.681 67.770 68.868 -0.695 0.000 1.121 393 T HN 0.721 nan 8.240 nan 0.000 0.496 394 Y N 1.684 121.948 120.300 -0.060 0.000 2.336 394 Y HA 0.431 4.980 4.550 -0.002 0.000 0.331 394 Y C 1.278 177.297 175.900 0.199 0.000 1.211 394 Y CA 0.969 59.098 58.100 0.047 0.000 1.346 394 Y CB 0.487 38.993 38.460 0.077 0.000 1.271 394 Y HN 0.489 nan 8.280 nan 0.000 0.538 395 G N 3.336 111.725 108.800 -0.685 0.000 2.258 395 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.274 395 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.274 395 G C 0.176 175.120 174.900 0.074 0.000 1.021 395 G CA 0.153 45.104 45.100 -0.248 0.000 0.798 395 G HN 1.244 nan 8.290 nan 0.000 0.507 396 A N -0.255 122.604 122.820 0.065 0.000 2.548 396 A HA 0.523 4.842 4.320 -0.002 0.000 0.247 396 A C 0.679 178.356 177.584 0.155 0.000 1.067 396 A CA 1.333 53.493 52.037 0.205 0.000 0.757 396 A CB 0.118 19.145 19.000 0.044 0.000 0.996 396 A HN 1.563 nan 8.150 nan 0.000 0.504 397 Q N 0.926 120.855 119.800 0.216 0.000 2.511 397 Q HA 0.665 5.004 4.340 -0.002 0.000 0.289 397 Q C -1.050 175.042 176.000 0.154 0.000 1.021 397 Q CA -0.889 55.006 55.803 0.153 0.000 0.785 397 Q CB 1.270 30.097 28.738 0.148 0.000 1.472 397 Q HN 0.394 nan 8.270 nan 0.000 0.411 398 T N 1.051 115.670 114.554 0.109 0.000 2.837 398 T HA 0.529 4.877 4.350 -0.002 0.000 0.285 398 T C -1.238 173.509 174.700 0.078 0.000 0.984 398 T CA -0.531 61.622 62.100 0.089 0.000 1.049 398 T CB 1.310 70.215 68.868 0.062 0.000 0.947 398 T HN 0.412 nan 8.240 nan 0.000 0.472 399 V N 2.669 122.621 119.914 0.064 0.000 2.668 399 V HA 0.751 4.870 4.120 -0.002 0.000 0.304 399 V C -0.776 175.314 176.094 -0.007 0.000 1.071 399 V CA -0.816 61.513 62.300 0.049 0.000 0.894 399 V CB 1.468 33.348 31.823 0.095 0.000 1.008 399 V HN 1.074 nan 8.190 nan 0.000 0.425 400 A N 7.849 130.664 122.820 -0.010 0.000 2.320 400 A HA 0.808 5.127 4.320 -0.002 0.000 0.287 400 A C -0.466 177.095 177.584 -0.038 0.000 1.181 400 A CA -0.318 51.712 52.037 -0.011 0.000 0.831 400 A CB 0.214 19.220 19.000 0.010 0.000 1.102 400 A HN 0.829 nan 8.150 nan 0.000 0.513 401 I N 2.330 122.812 120.570 -0.147 0.000 2.433 401 I HA 0.411 4.579 4.170 -0.002 0.000 0.292 401 I C 0.809 176.679 176.117 -0.412 0.000 1.001 401 I CA -0.574 60.496 61.300 -0.384 0.000 1.119 401 I CB 2.175 39.712 38.000 -0.770 0.000 1.289 401 I HN 0.727 nan 8.210 nan 0.000 0.438 402 G N 7.188 115.620 108.800 -0.613 0.000 2.339 402 G HA2 0.601 4.560 3.960 -0.002 0.000 0.287 402 G HA3 0.601 4.560 3.960 -0.002 0.000 0.287 402 G C -0.682 173.824 174.900 -0.656 0.000 1.163 402 G CA -0.381 44.043 45.100 -1.127 0.000 0.872 402 G HN 0.436 nan 8.290 nan 0.000 0.464 403 L N 2.530 123.417 121.223 -0.559 0.000 2.333 403 L HA 0.656 4.995 4.340 -0.002 0.000 0.280 403 L C 0.289 177.012 176.870 -0.245 0.000 1.004 403 L CA -0.693 53.908 54.840 -0.398 0.000 0.820 403 L CB 1.948 43.674 42.059 -0.556 0.000 1.247 403 L HN 0.693 nan 8.230 nan 0.000 0.416 404 S N 0.307 115.937 115.700 -0.117 0.000 2.651 404 S HA 0.480 4.949 4.470 -0.002 0.000 0.279 404 S C -0.243 174.361 174.600 0.008 0.000 1.148 404 S CA -0.712 57.448 58.200 -0.066 0.000 0.837 404 S CB 2.000 65.142 63.200 -0.098 0.000 1.138 404 S HN 0.384 nan 8.310 nan 0.000 0.478 405 S N 0.632 116.334 115.700 0.002 0.000 2.526 405 S HA 0.588 5.057 4.470 -0.002 0.000 0.247 405 S C 1.256 175.855 174.600 -0.002 0.000 1.076 405 S CA -0.082 58.124 58.200 0.011 0.000 1.105 405 S CB -0.310 62.897 63.200 0.011 0.000 0.793 405 S HN 1.651 nan 8.310 nan 0.000 0.458 406 G N 1.533 110.325 108.800 -0.012 0.000 2.850 406 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.207 406 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.207 406 G C 0.960 175.844 174.900 -0.027 0.000 1.302 406 G CA 0.041 45.132 45.100 -0.016 0.000 0.832 406 G HN 0.772 nan 8.290 nan 0.000 0.543 407 G N 0.061 108.847 108.800 -0.023 0.000 3.993 407 G HA2 0.091 4.050 3.960 -0.002 0.000 0.231 407 G HA3 0.091 4.050 3.960 -0.002 0.000 0.231 407 G C 0.659 175.541 174.900 -0.030 0.000 0.886 407 G CA 2.348 47.433 45.100 -0.025 0.000 0.729 407 G HN 1.702 nan 8.290 nan 0.000 1.434 408 T N 1.466 115.998 114.554 -0.037 0.000 3.050 408 T HA 0.548 4.896 4.350 -0.002 0.000 0.310 408 T C -2.791 171.871 174.700 -0.064 0.000 0.978 408 T CA -0.808 61.273 62.100 -0.031 0.000 1.013 408 T CB 1.667 70.528 68.868 -0.012 0.000 1.000 408 T HN 0.191 nan 8.240 nan 0.000 0.447 409 P HA 0.235 nan 4.420 nan 0.000 0.268 409 P C -0.973 176.177 177.300 -0.251 0.000 1.204 409 P CA -0.187 62.760 63.100 -0.254 0.000 0.768 409 P CB 0.412 31.899 31.700 -0.356 0.000 0.842 410 Q N 2.598 122.214 119.800 -0.308 0.000 2.333 410 Q HA 0.306 4.645 4.340 -0.002 0.000 0.268 410 Q C -1.245 174.573 176.000 -0.303 0.000 1.007 410 Q CA -0.718 54.977 55.803 -0.180 0.000 0.810 410 Q CB 0.556 29.225 28.738 -0.115 0.000 1.264 410 Q HN 0.363 nan 8.270 nan 0.000 0.452 411 Y N 3.064 123.299 120.300 -0.110 0.000 2.316 411 Y HA 0.257 4.806 4.550 -0.002 0.000 0.331 411 Y C 0.188 176.011 175.900 -0.128 0.000 1.083 411 Y CA -0.348 57.673 58.100 -0.132 0.000 1.206 411 Y CB 0.808 39.201 38.460 -0.111 0.000 1.195 411 Y HN 0.421 nan 8.280 nan 0.000 0.497 412 M N 2.024 121.593 119.600 -0.052 0.000 2.336 412 M HA 0.293 4.771 4.480 -0.002 0.000 0.342 412 M C -0.361 175.908 176.300 -0.052 0.000 1.128 412 M CA -0.791 54.464 55.300 -0.073 0.000 1.016 412 M CB 1.606 34.117 32.600 -0.149 0.000 1.665 412 M HN 0.431 nan 8.290 nan 0.000 0.445 413 S N 3.516 119.201 115.700 -0.025 0.000 2.399 413 S HA 0.379 4.847 4.470 -0.002 0.000 0.301 413 S C 0.051 174.644 174.600 -0.012 0.000 1.093 413 S CA -0.591 57.602 58.200 -0.012 0.000 1.077 413 S CB 0.423 63.624 63.200 0.003 0.000 0.980 413 S HN 0.403 nan 8.310 nan 0.000 0.494 414 K N 2.503 122.890 120.400 -0.022 0.000 2.221 414 K HA 0.344 4.663 4.320 -0.002 0.000 0.243 414 K C -0.280 176.350 176.600 0.051 0.000 0.968 414 K CA -0.773 55.513 56.287 -0.002 0.000 0.846 414 K CB 1.522 33.991 32.500 -0.052 0.000 1.141 414 K HN 0.476 nan 8.250 nan 0.000 0.434 415 N N 1.996 120.752 118.700 0.092 0.000 2.421 415 N HA 0.384 5.123 4.740 -0.002 0.000 0.285 415 N C -1.496 174.088 175.510 0.123 0.000 1.027 415 N CA -0.405 52.753 53.050 0.180 0.000 0.918 415 N CB 0.817 39.481 38.487 0.296 0.000 1.152 415 N HN 0.382 nan 8.380 nan 0.000 0.485 416 L N 3.959 125.291 121.223 0.182 0.000 2.409 416 L HA 0.760 5.099 4.340 -0.002 0.000 0.262 416 L C -1.921 175.113 176.870 0.273 0.000 0.992 416 L CA -0.575 54.292 54.840 0.046 0.000 0.817 416 L CB 1.268 43.391 42.059 0.107 0.000 1.350 416 L HN 0.818 nan 8.230 nan 0.000 0.411 417 W N 2.451 123.836 121.300 0.142 0.000 3.059 417 W HA 0.614 5.273 4.660 -0.002 0.000 0.329 417 W C -2.141 174.474 176.519 0.160 0.000 1.246 417 W CA -1.182 56.247 57.345 0.139 0.000 1.190 417 W CB 0.345 29.861 29.460 0.094 0.000 1.423 417 W HN 0.245 nan 8.180 nan 0.000 0.571 418 V N 2.476 122.709 119.914 0.532 0.000 2.446 418 V HA 0.012 4.131 4.120 -0.002 0.000 0.276 418 V C 0.843 177.236 176.094 0.499 0.000 1.030 418 V CA 0.920 63.458 62.300 0.396 0.000 1.033 418 V CB 0.708 32.773 31.823 0.404 0.000 0.993 418 V HN 0.842 nan 8.190 nan 0.000 0.477 419 E N 4.237 124.639 120.200 0.335 0.000 2.110 419 E HA 0.103 4.452 4.350 -0.002 0.000 0.193 419 E C 0.709 177.451 176.600 0.236 0.000 0.950 419 E CA 0.312 56.925 56.400 0.355 0.000 0.840 419 E CB 0.457 30.293 29.700 0.227 0.000 0.809 419 E HN 0.751 nan 8.360 nan 0.000 0.465 420 Q N -0.871 119.045 119.800 0.192 0.000 2.503 420 Q HA 0.203 4.542 4.340 -0.002 0.000 0.268 420 Q C -2.259 173.869 176.000 0.213 0.000 0.982 420 Q CA -0.718 55.211 55.803 0.210 0.000 0.907 420 Q CB 0.941 29.768 28.738 0.148 0.000 1.467 420 Q HN 0.261 nan 8.270 nan 0.000 0.394 421 W N 4.146 125.466 121.300 0.033 0.000 2.411 421 W HA 0.520 5.179 4.660 -0.002 0.000 0.317 421 W C -1.313 175.212 176.519 0.009 0.000 1.030 421 W CA -0.274 57.063 57.345 -0.013 0.000 1.239 421 W CB 1.440 30.849 29.460 -0.086 0.000 1.304 421 W HN 0.628 nan 8.180 nan 0.000 0.437 422 Q N 5.224 124.837 119.800 -0.312 0.000 2.285 422 Q HA 0.183 4.522 4.340 -0.002 0.000 0.269 422 Q C -0.724 174.914 176.000 -0.604 0.000 1.030 422 Q CA -0.458 55.168 55.803 -0.295 0.000 0.788 422 Q CB 1.375 30.052 28.738 -0.102 0.000 1.266 422 Q HN 0.553 nan 8.270 nan 0.000 0.438 423 D N 3.363 123.416 120.400 -0.578 0.000 2.697 423 D HA -0.200 4.438 4.640 -0.002 0.000 0.238 423 D C 0.630 176.557 176.300 -0.622 0.000 1.152 423 D CA 1.772 55.505 54.000 -0.445 0.000 0.666 423 D CB -1.226 39.440 40.800 -0.223 0.000 1.037 423 D HN 1.110 nan 8.370 nan 0.000 0.423 424 G N -1.876 106.185 108.800 -1.232 0.000 2.168 424 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.263 424 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.263 424 G C 0.341 174.905 174.900 -0.560 0.000 0.977 424 G CA 0.385 45.076 45.100 -0.682 0.000 0.659 424 G HN 0.691 nan 8.290 nan 0.000 0.533 425 V N 1.282 120.713 119.914 -0.806 0.000 2.350 425 V HA 0.587 4.706 4.120 -0.002 0.000 0.285 425 V C 0.173 175.995 176.094 -0.454 0.000 1.014 425 V CA -0.897 61.115 62.300 -0.479 0.000 0.831 425 V CB 1.525 33.146 31.823 -0.337 0.000 1.000 425 V HN 0.398 nan 8.190 nan 0.000 0.433 426 L N 6.213 127.309 121.223 -0.211 0.000 2.313 426 L HA 0.491 4.830 4.340 -0.002 0.000 0.282 426 L C 0.172 177.014 176.870 -0.048 0.000 1.092 426 L CA 0.282 55.139 54.840 0.028 0.000 0.831 426 L CB 0.596 42.862 42.059 0.345 0.000 1.159 426 L HN 0.670 nan 8.230 nan 0.000 0.442 427 R N 6.123 126.613 120.500 -0.017 0.000 2.310 427 R HA 0.569 4.908 4.340 -0.002 0.000 0.324 427 R C -1.546 174.750 176.300 -0.008 0.000 0.955 427 R CA -0.624 55.451 56.100 -0.042 0.000 0.830 427 R CB 0.644 30.910 30.300 -0.057 0.000 1.154 427 R HN 0.751 nan 8.270 nan 0.000 0.458 428 L N 3.828 125.032 121.223 -0.032 0.000 2.309 428 L HA 0.555 4.894 4.340 -0.002 0.000 0.282 428 L C 0.117 176.871 176.870 -0.192 0.000 1.036 428 L CA -1.201 53.603 54.840 -0.060 0.000 0.806 428 L CB 1.382 43.454 42.059 0.021 0.000 1.220 428 L HN 0.427 nan 8.230 nan 0.000 0.429 429 R N 1.995 122.207 120.500 -0.480 0.000 2.357 429 R HA 0.544 4.882 4.340 -0.002 0.000 0.296 429 R C -1.264 174.642 176.300 -0.657 0.000 1.052 429 R CA -0.303 55.422 56.100 -0.625 0.000 0.988 429 R CB 1.203 30.945 30.300 -0.931 0.000 1.025 429 R HN 0.437 nan 8.270 nan 0.000 0.469 430 V N 5.542 125.282 119.914 -0.290 0.000 2.398 430 V HA 0.398 4.517 4.120 -0.002 0.000 0.282 430 V C -0.398 175.678 176.094 -0.030 0.000 1.014 430 V CA -0.578 61.666 62.300 -0.093 0.000 0.838 430 V CB 0.865 32.823 31.823 0.224 0.000 1.018 430 V HN 0.911 nan 8.190 nan 0.000 0.432 431 E N 4.036 124.194 120.200 -0.069 0.000 2.456 431 E HA 0.755 5.103 4.350 -0.002 0.000 0.276 431 E C 0.074 176.715 176.600 0.069 0.000 0.981 431 E CA 0.088 56.506 56.400 0.030 0.000 0.814 431 E CB 2.600 32.327 29.700 0.045 0.000 1.382 431 E HN 1.139 nan 8.360 nan 0.000 0.459 432 G N -0.537 108.309 108.800 0.078 0.000 2.782 432 G HA2 0.151 4.110 3.960 -0.002 0.000 0.228 432 G HA3 0.151 4.110 3.960 -0.002 0.000 0.228 432 G C 0.757 175.681 174.900 0.039 0.000 1.372 432 G CA 0.624 45.768 45.100 0.073 0.000 0.862 432 G HN 1.807 nan 8.290 nan 0.000 0.547 433 G N -1.468 107.352 108.800 0.033 0.000 2.159 433 G HA2 0.459 4.417 3.960 -0.002 0.000 0.256 433 G HA3 0.459 4.417 3.960 -0.002 0.000 0.256 433 G C 1.777 176.674 174.900 -0.005 0.000 0.977 433 G CA 0.713 45.818 45.100 0.008 0.000 0.652 433 G HN 3.292 nan 8.290 nan 0.000 0.531 434 G N -1.618 107.187 108.800 0.008 0.000 2.888 434 G HA2 0.340 4.298 3.960 -0.002 0.000 0.441 434 G HA3 0.340 4.298 3.960 -0.002 0.000 0.441 434 G C -0.088 174.803 174.900 -0.016 0.000 1.461 434 G CA 0.866 45.967 45.100 0.002 0.000 0.897 434 G HN 2.074 nan 8.290 nan 0.000 0.547 435 S N -1.416 114.277 115.700 -0.011 0.000 2.625 435 S HA 0.849 5.317 4.470 -0.002 0.000 0.271 435 S C -0.287 174.305 174.600 -0.014 0.000 1.161 435 S CA 0.128 58.312 58.200 -0.026 0.000 0.820 435 S CB 1.336 64.549 63.200 0.021 0.000 1.137 435 S HN 1.949 nan 8.310 nan 0.000 0.470 436 I N -0.617 119.941 120.570 -0.020 0.000 3.279 436 I HA 0.692 4.860 4.170 -0.002 0.000 0.315 436 I C -0.653 175.539 176.117 0.126 0.000 1.187 436 I CA -1.040 60.271 61.300 0.018 0.000 0.953 436 I CB 1.818 39.803 38.000 -0.025 0.000 1.279 436 I HN 0.574 nan 8.210 nan 0.000 0.465 437 T N 1.397 116.026 114.554 0.125 0.000 2.832 437 T HA 0.613 4.961 4.350 -0.002 0.000 0.296 437 T C -0.364 174.469 174.700 0.223 0.000 0.968 437 T CA -0.246 61.955 62.100 0.169 0.000 1.107 437 T CB 0.189 69.101 68.868 0.073 0.000 0.916 437 T HN 0.918 nan 8.240 nan 0.000 0.517 438 H N -0.141 118.926 119.070 -0.005 0.000 2.967 438 H HA 0.528 5.083 4.556 -0.002 0.000 0.318 438 H C -0.264 175.068 175.328 0.007 0.000 1.375 438 H CA -0.755 55.282 56.048 -0.018 0.000 1.132 438 H CB 0.785 30.516 29.762 -0.052 0.000 1.848 438 H HN 0.576 nan 8.280 nan 0.000 0.524 439 S N 0.000 115.645 115.700 -0.092 0.000 2.628 439 S HA 0.259 4.728 4.470 -0.002 0.000 0.246 439 S C -0.094 174.513 174.600 0.011 0.000 1.062 439 S CA -0.359 57.788 58.200 -0.089 0.000 1.028 439 S CB 0.323 63.514 63.200 -0.015 0.000 0.985 439 S HN 0.545 nan 8.310 nan 0.000 0.551 440 N N 1.977 120.696 118.700 0.032 0.000 2.240 440 N HA 0.593 5.331 4.740 -0.002 0.000 0.302 440 N C -1.558 173.945 175.510 -0.011 0.000 1.106 440 N CA -0.199 52.822 53.050 -0.047 0.000 0.778 440 N CB 2.241 40.674 38.487 -0.090 0.000 1.431 440 N HN 0.408 nan 8.380 nan 0.000 0.479 441 S N -0.494 115.128 115.700 -0.130 0.000 2.571 441 S HA 0.413 4.882 4.470 -0.002 0.000 0.284 441 S C -0.859 173.652 174.600 -0.148 0.000 1.128 441 S CA -0.923 57.191 58.200 -0.143 0.000 0.970 441 S CB 2.188 65.378 63.200 -0.017 0.000 1.039 441 S HN 0.484 nan 8.310 nan 0.000 0.485 442 K N 2.874 123.114 120.400 -0.267 0.000 2.240 442 K HA 0.465 4.784 4.320 -0.002 0.000 0.271 442 K C -1.599 174.836 176.600 -0.274 0.000 1.018 442 K CA -0.540 55.639 56.287 -0.179 0.000 0.874 442 K CB 0.631 33.036 32.500 -0.159 0.000 1.098 442 K HN 0.695 nan 8.250 nan 0.000 0.458 443 W N 5.438 126.440 121.300 -0.497 0.000 2.512 443 W HA 0.376 5.035 4.660 -0.002 0.000 0.335 443 W C -2.032 174.291 176.519 -0.325 0.000 1.088 443 W CA -2.107 54.917 57.345 -0.535 0.000 1.236 443 W CB 0.764 29.506 29.460 -1.196 0.000 1.307 443 W HN 0.478 nan 8.180 nan 0.000 0.567 444 P HA 0.401 nan 4.420 nan 0.000 0.281 444 P C -0.911 176.500 177.300 0.184 0.000 1.281 444 P CA -0.493 62.668 63.100 0.102 0.000 0.811 444 P CB 0.924 32.672 31.700 0.081 0.000 1.154 445 A N 1.673 124.596 122.820 0.172 0.000 2.409 445 A HA 0.521 4.840 4.320 -0.002 0.000 0.262 445 A C 0.233 177.949 177.584 0.219 0.000 1.113 445 A CA -0.040 52.125 52.037 0.214 0.000 0.790 445 A CB -0.658 18.444 19.000 0.169 0.000 1.046 445 A HN 0.476 nan 8.150 nan 0.000 0.496 446 M N 1.674 121.437 119.600 0.271 0.000 2.457 446 M HA 0.377 4.856 4.480 -0.002 0.000 0.300 446 M C -0.676 175.785 176.300 0.269 0.000 1.141 446 M CA -0.191 55.266 55.300 0.261 0.000 0.901 446 M CB 2.714 35.496 32.600 0.304 0.000 1.687 446 M HN 0.530 nan 8.290 nan 0.000 0.449 447 T N 2.215 116.919 114.554 0.250 0.000 2.779 447 T HA 0.582 4.931 4.350 -0.002 0.000 0.280 447 T C -0.597 174.288 174.700 0.309 0.000 0.987 447 T CA -0.544 61.722 62.100 0.277 0.000 0.966 447 T CB 1.228 70.241 68.868 0.241 0.000 0.933 447 T HN 0.390 nan 8.240 nan 0.000 0.442 448 V N 3.665 123.787 119.914 0.348 0.000 2.435 448 V HA 0.634 4.753 4.120 -0.002 0.000 0.290 448 V C -0.018 176.335 176.094 0.431 0.000 1.030 448 V CA -0.530 62.006 62.300 0.393 0.000 0.881 448 V CB 1.730 33.789 31.823 0.394 0.000 0.983 448 V HN 0.990 nan 8.190 nan 0.000 0.445 449 S N 3.640 119.638 115.700 0.497 0.000 2.632 449 S HA 0.987 5.456 4.470 -0.002 0.000 0.289 449 S C -1.241 173.721 174.600 0.604 0.000 1.115 449 S CA -0.750 57.691 58.200 0.402 0.000 0.889 449 S CB 2.163 65.663 63.200 0.500 0.000 1.116 449 S HN 0.910 nan 8.310 nan 0.000 0.486 450 Y N -3.094 117.289 120.300 0.137 0.000 2.721 450 Y HA 0.465 5.014 4.550 -0.002 0.000 0.357 450 Y C -3.747 171.893 175.900 -0.434 0.000 1.183 450 Y CA -2.035 55.935 58.100 -0.218 0.000 1.231 450 Y CB -0.427 37.884 38.460 -0.248 0.000 1.390 450 Y HN 0.383 nan 8.280 nan 0.000 0.488 451 P HA 0.121 nan 4.420 nan 0.000 0.264 451 P C -0.715 176.294 177.300 -0.485 0.000 1.183 451 P CA 0.151 62.896 63.100 -0.592 0.000 0.763 451 P CB 0.535 31.986 31.700 -0.415 0.000 0.807 452 R N 2.494 122.736 120.500 -0.429 0.000 2.474 452 R HA 0.451 4.790 4.340 -0.002 0.000 0.295 452 R C 0.078 176.263 176.300 -0.192 0.000 0.980 452 R CA -0.578 55.306 56.100 -0.360 0.000 0.934 452 R CB 0.767 30.868 30.300 -0.332 0.000 1.101 452 R HN 0.405 nan 8.270 nan 0.000 0.469 453 S N 2.873 118.406 115.700 -0.278 0.000 2.572 453 S HA 0.331 4.800 4.470 -0.002 0.000 0.279 453 S C -0.582 173.974 174.600 -0.072 0.000 1.341 453 S CA -0.438 57.600 58.200 -0.270 0.000 1.043 453 S CB 0.184 63.182 63.200 -0.335 0.000 0.887 453 S HN 0.406 nan 8.310 nan 0.000 0.516 454 F N 0.000 119.899 119.950 -0.085 0.000 2.286 454 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 454 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 454 F CB 0.000 39.004 39.000 0.006 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574