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 1xar_1_B DATA FIRST_RESID 253 DATA SEQUENCE ELTDLKTAFE RLcRHcPKDW TFFQGNcYFM SNSQRNWHDS VTAcQEVRAQ DATA SEQUENCE LVVIKTAEEQ NFLQLQTSRS NRFSWMGLSD LNQEGTWQWV DGSPLSPSFQ DATA SEQUENCE RYWNSGEPNN SGNEDcAEFS GSGWNDNRcD VDNYWIcKKP AAcF 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 253 E HA 0.000 nan 4.350 nan 0.000 0.291 253 E C 0.000 176.603 176.600 0.005 0.000 1.382 253 E CA 0.000 56.403 56.400 0.005 0.000 0.976 253 E CB 0.000 29.702 29.700 0.003 0.000 0.812 254 L N 2.226 123.450 121.223 0.002 0.000 1.978 254 L HA -0.219 4.121 4.340 -0.001 0.000 0.218 254 L C 2.549 179.422 176.870 0.006 0.000 1.075 254 L CA 3.158 57.998 54.840 -0.001 0.000 0.767 254 L CB -0.976 41.080 42.059 -0.004 0.000 0.890 254 L HN 0.352 nan 8.230 nan 0.000 0.434 255 T N -3.542 111.018 114.554 0.010 0.000 2.684 255 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 255 T C 1.553 176.268 174.700 0.025 0.000 1.036 255 T CA 1.549 63.659 62.100 0.017 0.000 1.148 255 T CB -1.110 67.767 68.868 0.015 0.000 0.863 255 T HN 0.438 nan 8.240 nan 0.000 0.436 256 D N 1.306 121.718 120.400 0.021 0.000 2.221 256 D HA -0.010 4.629 4.640 -0.001 0.000 0.204 256 D C 1.864 178.184 176.300 0.034 0.000 0.982 256 D CA 0.575 54.590 54.000 0.023 0.000 0.857 256 D CB -0.417 40.393 40.800 0.016 0.000 0.934 256 D HN 0.269 nan 8.370 nan 0.000 0.475 257 L N 0.981 122.223 121.223 0.032 0.000 2.027 257 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 257 L C 1.661 178.582 176.870 0.086 0.000 1.074 257 L CA 1.773 56.639 54.840 0.043 0.000 0.745 257 L CB -0.280 41.789 42.059 0.017 0.000 0.898 257 L HN -0.140 nan 8.230 nan 0.000 0.433 258 K N -1.209 119.239 120.400 0.080 0.000 2.057 258 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 258 K C 1.920 178.617 176.600 0.162 0.000 1.049 258 K CA 1.869 58.243 56.287 0.145 0.000 0.931 258 K CB -0.538 32.019 32.500 0.095 0.000 0.714 258 K HN 0.373 nan 8.250 nan 0.000 0.440 259 T N 1.231 115.838 114.554 0.089 0.000 2.720 259 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 259 T C 1.987 176.718 174.700 0.051 0.000 1.037 259 T CA 1.536 63.670 62.100 0.058 0.000 1.144 259 T CB -0.265 68.624 68.868 0.034 0.000 0.864 259 T HN 0.372 nan 8.240 nan 0.000 0.444 260 A N 0.974 123.835 122.820 0.068 0.000 1.877 260 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 260 A C 2.016 179.645 177.584 0.074 0.000 1.186 260 A CA 1.428 53.498 52.037 0.055 0.000 0.620 260 A CB -0.969 18.067 19.000 0.061 0.000 0.822 260 A HN 0.482 nan 8.150 nan 0.000 0.443 261 F N 1.134 121.080 119.950 -0.007 0.000 2.075 261 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 261 F C 2.150 177.952 175.800 0.003 0.000 1.113 261 F CA 2.283 60.281 58.000 -0.003 0.000 1.218 261 F CB -0.554 38.446 39.000 0.001 0.000 0.984 261 F HN 0.373 nan 8.300 nan 0.000 0.472 262 E N -0.185 119.976 120.200 -0.064 0.000 2.160 262 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 262 E C 2.354 178.844 176.600 -0.184 0.000 0.991 262 E CA 1.239 57.559 56.400 -0.134 0.000 0.810 262 E CB -0.273 29.449 29.700 0.037 0.000 0.742 262 E HN 0.410 nan 8.360 nan 0.000 0.466 263 R N 0.526 120.946 120.500 -0.133 0.000 2.062 263 R HA -0.103 4.237 4.340 -0.001 0.000 0.229 263 R C 2.357 178.545 176.300 -0.186 0.000 1.128 263 R CA 0.823 56.840 56.100 -0.138 0.000 0.960 263 R CB -0.137 30.118 30.300 -0.074 0.000 0.855 263 R HN 0.155 nan 8.270 nan 0.000 0.432 264 L N 0.609 121.725 121.223 -0.179 0.000 2.072 264 L HA -0.002 4.337 4.340 -0.001 0.000 0.205 264 L C 0.438 177.169 176.870 -0.231 0.000 1.079 264 L CA 1.341 56.080 54.840 -0.169 0.000 0.752 264 L CB -0.052 41.945 42.059 -0.103 0.000 0.906 264 L HN 0.168 nan 8.230 nan 0.000 0.436 265 c N 2.474 120.848 118.600 -0.377 0.000 2.225 265 c HA 0.397 4.966 4.570 -0.001 0.000 0.437 265 c C 1.246 175.153 174.090 -0.306 0.000 1.039 265 c CA -0.461 55.647 56.329 -0.368 0.000 1.406 265 c CB -1.938 40.212 42.510 -0.599 0.000 1.548 265 c HN 0.556 nan 8.230 nan 0.000 0.515 266 R N -0.249 120.069 120.500 -0.304 0.000 2.582 266 R HA 0.160 4.499 4.340 -0.001 0.000 0.453 266 R C -0.315 175.798 176.300 -0.312 0.000 0.969 266 R CA -0.446 55.306 56.100 -0.580 0.000 1.113 266 R CB -0.412 29.139 30.300 -1.248 0.000 1.507 266 R HN 0.605 nan 8.270 nan 0.000 0.587 267 H N 0.609 119.570 119.070 -0.183 0.000 2.690 267 H HA 0.380 4.936 4.556 -0.001 0.000 0.314 267 H C -1.014 174.288 175.328 -0.043 0.000 1.069 267 H CA -0.138 55.843 56.048 -0.112 0.000 1.436 267 H CB 0.685 30.384 29.762 -0.106 0.000 1.462 267 H HN 0.338 nan 8.280 nan 0.000 0.511 268 c N 7.036 125.322 118.600 -0.523 0.000 2.707 268 c HA 0.415 4.984 4.570 -0.001 0.000 0.313 268 c C -2.018 171.732 174.090 -0.567 0.000 1.209 268 c CA -1.308 54.788 56.329 -0.390 0.000 1.635 268 c CB 1.677 44.197 42.510 0.017 0.000 2.206 268 c HN 0.814 nan 8.230 nan 0.000 0.485 269 P HA 0.124 nan 4.420 nan 0.000 0.270 269 P C -0.780 176.459 177.300 -0.101 0.000 1.227 269 P CA -0.251 62.565 63.100 -0.472 0.000 0.788 269 P CB 0.462 31.620 31.700 -0.904 0.000 0.926 270 K N 1.681 122.090 120.400 0.016 0.000 2.484 270 K HA -0.024 4.295 4.320 -0.001 0.000 0.280 270 K C 0.285 177.079 176.600 0.324 0.000 1.013 270 K CA 0.793 57.161 56.287 0.136 0.000 1.029 270 K CB -0.689 31.873 32.500 0.103 0.000 0.902 270 K HN 0.473 nan 8.250 nan 0.000 0.481 271 D N 2.043 122.619 120.400 0.293 0.000 3.068 271 D HA -0.185 4.454 4.640 -0.001 0.000 0.218 271 D C -1.094 175.451 176.300 0.410 0.000 1.145 271 D CA 0.929 55.117 54.000 0.312 0.000 0.896 271 D CB -0.934 40.041 40.800 0.292 0.000 1.105 271 D HN 0.412 nan 8.370 nan 0.000 0.423 272 W N 0.258 121.653 121.300 0.158 0.000 2.706 272 W HA 0.470 5.129 4.660 -0.001 0.000 0.346 272 W C 0.368 176.996 176.519 0.182 0.000 1.071 272 W CA -0.272 57.195 57.345 0.203 0.000 1.206 272 W CB 1.129 30.678 29.460 0.148 0.000 1.413 272 W HN -0.359 nan 8.180 nan 0.000 0.542 273 T N 2.786 117.607 114.554 0.446 0.000 2.824 273 T HA 0.389 4.738 4.350 -0.001 0.000 0.280 273 T C -1.075 173.925 174.700 0.501 0.000 0.995 273 T CA -0.463 61.889 62.100 0.421 0.000 1.009 273 T CB 0.742 69.849 68.868 0.399 0.000 0.955 273 T HN 0.182 nan 8.240 nan 0.000 0.452 274 F N 3.716 123.828 119.950 0.269 0.000 2.384 274 F HA 0.681 5.207 4.527 -0.001 0.000 0.338 274 F C -1.010 174.893 175.800 0.172 0.000 1.103 274 F CA -1.217 56.901 58.000 0.197 0.000 1.157 274 F CB 0.542 39.593 39.000 0.086 0.000 1.167 274 F HN 0.519 nan 8.300 nan 0.000 0.529 275 F N 5.484 124.801 119.950 -1.055 0.000 2.749 275 F HA 0.226 4.752 4.527 -0.001 0.000 0.339 275 F C -0.619 174.616 175.800 -0.942 0.000 1.211 275 F CA -0.820 56.553 58.000 -1.046 0.000 1.099 275 F CB 1.062 39.140 39.000 -1.536 0.000 1.359 275 F HN 0.673 nan 8.300 nan 0.000 0.549 276 Q N 4.697 123.607 119.800 -1.484 0.000 2.417 276 Q HA -0.210 4.129 4.340 -0.001 0.000 0.350 276 Q C 1.132 176.798 176.000 -0.556 0.000 1.364 276 Q CA 1.373 56.615 55.803 -0.934 0.000 1.024 276 Q CB -1.448 26.673 28.738 -1.028 0.000 1.235 276 Q HN 1.567 nan 8.270 nan 0.000 0.388 277 G N -1.010 107.446 108.800 -0.573 0.000 2.199 277 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.254 277 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.254 277 G C 0.032 174.845 174.900 -0.144 0.000 0.982 277 G CA 0.202 45.213 45.100 -0.148 0.000 0.632 277 G HN 0.437 nan 8.290 nan 0.000 0.529 278 N N -0.840 117.673 118.700 -0.312 0.000 2.469 278 N HA 0.658 5.397 4.740 -0.001 0.000 0.286 278 N C -0.789 174.621 175.510 -0.167 0.000 1.275 278 N CA 0.099 53.023 53.050 -0.210 0.000 0.790 278 N CB 1.812 40.130 38.487 -0.281 0.000 1.446 278 N HN 0.171 nan 8.380 nan 0.000 0.501 279 c N 1.465 119.981 118.600 -0.140 0.000 2.379 279 c HA 0.552 5.121 4.570 -0.001 0.000 0.323 279 c C -0.838 173.322 174.090 0.117 0.000 1.262 279 c CA -0.735 55.683 56.329 0.149 0.000 1.581 279 c CB -0.951 41.668 42.510 0.182 0.000 2.221 279 c HN 0.546 nan 8.230 nan 0.000 0.497 280 Y N 1.513 122.063 120.300 0.416 0.000 2.364 280 Y HA 0.572 5.121 4.550 -0.001 0.000 0.340 280 Y C -0.270 175.646 175.900 0.026 0.000 0.975 280 Y CA -0.866 57.383 58.100 0.249 0.000 1.089 280 Y CB 1.067 39.648 38.460 0.202 0.000 1.192 280 Y HN 0.650 nan 8.280 nan 0.000 0.454 281 F N 4.584 124.255 119.950 -0.465 0.000 2.402 281 F HA 0.602 5.129 4.527 -0.001 0.000 0.355 281 F C -1.106 174.358 175.800 -0.561 0.000 1.123 281 F CA -1.461 55.957 58.000 -0.969 0.000 1.021 281 F CB 0.830 38.626 39.000 -2.007 0.000 1.160 281 F HN 0.412 nan 8.300 nan 0.000 0.451 282 M N 5.796 124.761 119.600 -1.058 0.000 2.063 282 M HA 0.258 4.737 4.480 -0.001 0.000 0.348 282 M C 0.186 175.595 176.300 -1.485 0.000 1.180 282 M CA -0.216 54.520 55.300 -0.940 0.000 1.059 282 M CB 0.796 33.026 32.600 -0.616 0.000 1.544 282 M HN 0.652 nan 8.290 nan 0.000 0.447 283 S N 3.062 117.866 115.700 -1.493 0.000 2.572 283 S HA 0.165 4.635 4.470 -0.001 0.000 0.267 283 S C 0.510 174.692 174.600 -0.698 0.000 1.361 283 S CA -0.334 56.980 58.200 -1.476 0.000 1.009 283 S CB 0.410 62.392 63.200 -2.029 0.000 0.888 283 S HN 0.713 nan 8.310 nan 0.000 0.553 284 N N 0.644 119.109 118.700 -0.391 0.000 2.234 284 N HA 0.218 4.957 4.740 -0.001 0.000 0.227 284 N C -0.555 174.998 175.510 0.071 0.000 1.151 284 N CA 0.162 53.160 53.050 -0.087 0.000 0.865 284 N CB 0.522 38.993 38.487 -0.026 0.000 1.066 284 N HN 0.801 nan 8.380 nan 0.000 0.515 285 S N -0.800 114.907 115.700 0.012 0.000 2.643 285 S HA 0.456 4.925 4.470 -0.001 0.000 0.270 285 S C -1.287 173.276 174.600 -0.062 0.000 1.166 285 S CA -0.913 57.303 58.200 0.027 0.000 0.815 285 S CB 2.255 65.558 63.200 0.170 0.000 1.139 285 S HN -0.019 nan 8.310 nan 0.000 0.472 286 Q N 0.032 119.794 119.800 -0.062 0.000 2.348 286 Q HA 0.766 5.105 4.340 -0.001 0.000 0.271 286 Q C -0.719 175.426 176.000 0.242 0.000 1.067 286 Q CA -0.992 54.812 55.803 0.002 0.000 0.839 286 Q CB 2.168 30.725 28.738 -0.302 0.000 1.354 286 Q HN 0.634 nan 8.270 nan 0.000 0.447 287 R N 0.316 121.011 120.500 0.325 0.000 2.766 287 R HA 0.265 4.604 4.340 -0.001 0.000 0.270 287 R C -1.009 175.521 176.300 0.383 0.000 1.035 287 R CA -0.972 55.263 56.100 0.226 0.000 0.911 287 R CB 0.974 31.278 30.300 0.008 0.000 1.243 287 R HN 0.791 nan 8.270 nan 0.000 0.460 288 N N -0.960 117.898 118.700 0.263 0.000 2.379 288 N HA -0.001 4.738 4.740 -0.001 0.000 0.260 288 N C 0.470 175.982 175.510 0.003 0.000 1.254 288 N CA -0.572 52.676 53.050 0.331 0.000 0.958 288 N CB 0.428 39.036 38.487 0.202 0.000 1.208 288 N HN 0.637 nan 8.380 nan 0.000 0.532 289 W N -0.279 120.588 121.300 -0.721 0.000 2.335 289 W HA -0.166 4.494 4.660 -0.001 0.000 0.311 289 W C 1.809 177.965 176.519 -0.605 0.000 1.213 289 W CA 1.852 58.491 57.345 -1.177 0.000 1.274 289 W CB -0.488 28.099 29.460 -1.454 0.000 1.148 289 W HN 0.706 nan 8.180 nan 0.000 0.498 290 H N -0.710 118.270 119.070 -0.151 0.000 2.353 290 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 290 H C 1.759 176.902 175.328 -0.309 0.000 1.090 290 H CA 2.080 58.005 56.048 -0.204 0.000 1.327 290 H CB -0.489 29.257 29.762 -0.027 0.000 1.383 290 H HN 0.034 nan 8.280 nan 0.000 0.508 291 D N -0.473 119.840 120.400 -0.145 0.000 2.224 291 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 291 D C 2.044 178.078 176.300 -0.444 0.000 0.965 291 D CA 0.770 54.639 54.000 -0.219 0.000 0.852 291 D CB -0.135 40.582 40.800 -0.139 0.000 0.947 291 D HN 0.228 nan 8.370 nan 0.000 0.494 292 S N -0.113 115.257 115.700 -0.551 0.000 2.383 292 S HA -0.071 4.398 4.470 -0.001 0.000 0.227 292 S C 2.282 176.452 174.600 -0.717 0.000 1.026 292 S CA 0.272 57.968 58.200 -0.839 0.000 0.981 292 S CB -0.005 62.911 63.200 -0.473 0.000 0.818 292 S HN 0.081 nan 8.310 nan 0.000 0.472 293 V N 2.263 121.765 119.914 -0.687 0.000 2.295 293 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 293 V C 2.954 178.844 176.094 -0.341 0.000 1.049 293 V CA 2.191 64.150 62.300 -0.570 0.000 1.024 293 V CB -1.355 30.053 31.823 -0.692 0.000 0.648 293 V HN 0.773 nan 8.190 nan 0.000 0.447 294 T N -1.406 112.970 114.554 -0.296 0.000 2.904 294 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 294 T C 1.912 176.502 174.700 -0.183 0.000 1.059 294 T CA 1.337 63.324 62.100 -0.187 0.000 1.137 294 T CB -0.382 68.402 68.868 -0.140 0.000 0.879 294 T HN 0.441 nan 8.240 nan 0.000 0.467 295 A N 0.741 123.380 122.820 -0.302 0.000 1.908 295 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 295 A C 2.767 180.317 177.584 -0.058 0.000 1.181 295 A CA 1.712 53.597 52.037 -0.253 0.000 0.627 295 A CB -1.480 17.118 19.000 -0.670 0.000 0.818 295 A HN 0.727 nan 8.150 nan 0.000 0.445 296 c N -1.105 117.451 118.600 -0.073 0.000 2.457 296 c HA -0.070 4.499 4.570 -0.001 0.000 0.278 296 c C 2.843 176.968 174.090 0.060 0.000 1.309 296 c CA 0.993 57.379 56.329 0.094 0.000 1.735 296 c CB -1.367 41.201 42.510 0.097 0.000 1.992 296 c HN 0.680 nan 8.230 nan 0.000 0.493 297 Q N 0.727 120.519 119.800 -0.013 0.000 2.170 297 Q HA -0.197 4.143 4.340 -0.001 0.000 0.203 297 Q C 1.919 177.920 176.000 0.002 0.000 0.976 297 Q CA 1.338 57.135 55.803 -0.010 0.000 0.858 297 Q CB -0.231 28.484 28.738 -0.038 0.000 0.907 297 Q HN 0.723 nan 8.270 nan 0.000 0.433 298 E N 0.269 120.469 120.200 0.000 0.000 2.268 298 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 298 E C 1.223 177.838 176.600 0.025 0.000 0.995 298 E CA 1.257 57.662 56.400 0.008 0.000 0.836 298 E CB 0.160 29.864 29.700 0.006 0.000 0.763 298 E HN 0.274 nan 8.360 nan 0.000 0.491 299 V N -1.650 118.297 119.914 0.056 0.000 2.982 299 V HA 0.306 4.425 4.120 -0.001 0.000 0.368 299 V C -0.016 176.096 176.094 0.029 0.000 1.350 299 V CA -0.631 61.704 62.300 0.058 0.000 1.251 299 V CB -0.750 31.161 31.823 0.146 0.000 1.284 299 V HN 0.151 nan 8.190 nan 0.000 0.533 300 R N -0.334 120.175 120.500 0.015 0.000 3.416 300 R HA -0.165 4.175 4.340 -0.001 0.000 0.263 300 R C 0.374 176.682 176.300 0.014 0.000 1.053 300 R CA 0.852 56.949 56.100 -0.005 0.000 0.705 300 R CB -2.116 28.159 30.300 -0.041 0.000 1.124 300 R HN 1.017 nan 8.270 nan 0.000 0.444 301 A N 0.230 123.094 122.820 0.074 0.000 2.539 301 A HA 0.761 5.080 4.320 -0.001 0.000 0.272 301 A C -1.095 176.546 177.584 0.094 0.000 1.286 301 A CA -0.540 51.572 52.037 0.124 0.000 0.792 301 A CB 1.758 20.952 19.000 0.324 0.000 1.355 301 A HN 0.189 nan 8.150 nan 0.000 0.472 302 Q N 0.067 119.931 119.800 0.107 0.000 2.315 302 Q HA 0.481 4.820 4.340 -0.001 0.000 0.273 302 Q C -1.637 174.418 176.000 0.093 0.000 1.053 302 Q CA -0.640 55.203 55.803 0.067 0.000 0.817 302 Q CB 1.754 30.519 28.738 0.045 0.000 1.326 302 Q HN 0.772 nan 8.270 nan 0.000 0.423 303 L N 3.861 125.115 121.223 0.051 0.000 2.628 303 L HA 0.009 4.348 4.340 -0.001 0.000 0.274 303 L C 0.303 177.261 176.870 0.147 0.000 1.209 303 L CA 0.231 55.122 54.840 0.085 0.000 0.930 303 L CB 0.611 42.633 42.059 -0.062 0.000 1.183 303 L HN 0.609 nan 8.230 nan 0.000 0.492 304 V N 6.943 126.963 119.914 0.177 0.000 2.717 304 V HA -0.130 3.989 4.120 -0.001 0.000 0.302 304 V C 0.165 176.369 176.094 0.184 0.000 1.097 304 V CA 0.325 62.724 62.300 0.165 0.000 1.262 304 V CB 0.748 32.678 31.823 0.179 0.000 0.846 304 V HN 0.424 nan 8.190 nan 0.000 0.485 305 V N 9.056 128.990 119.914 0.033 0.000 2.347 305 V HA 0.401 4.521 4.120 -0.001 0.000 0.280 305 V C 0.299 176.076 176.094 -0.529 0.000 1.021 305 V CA -0.481 61.661 62.300 -0.262 0.000 0.847 305 V CB 1.539 33.218 31.823 -0.240 0.000 0.990 305 V HN 0.714 nan 8.190 nan 0.000 0.444 306 I N 6.189 126.199 120.570 -0.933 0.000 2.379 306 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 306 I C 1.048 176.831 176.117 -0.556 0.000 1.063 306 I CA -0.204 60.846 61.300 -0.417 0.000 1.351 306 I CB 0.903 38.955 38.000 0.086 0.000 1.410 306 I HN 0.572 nan 8.210 nan 0.000 0.505 307 K N 3.557 123.810 120.400 -0.244 0.000 2.348 307 K HA 0.155 4.475 4.320 -0.001 0.000 0.194 307 K C 0.651 177.307 176.600 0.093 0.000 1.052 307 K CA 0.499 56.658 56.287 -0.213 0.000 1.004 307 K CB 0.495 32.911 32.500 -0.140 0.000 0.873 307 K HN 0.753 nan 8.250 nan 0.000 0.523 308 T N -3.814 110.898 114.554 0.263 0.000 2.901 308 T HA 0.622 4.971 4.350 -0.001 0.000 0.293 308 T C 1.005 175.921 174.700 0.360 0.000 1.084 308 T CA -0.338 61.983 62.100 0.369 0.000 1.008 308 T CB 2.112 71.104 68.868 0.208 0.000 1.170 308 T HN -0.089 nan 8.240 nan 0.000 0.509 309 A N 0.499 123.453 122.820 0.224 0.000 1.969 309 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 309 A C 2.001 179.632 177.584 0.079 0.000 1.169 309 A CA 1.507 53.584 52.037 0.067 0.000 0.635 309 A CB -1.007 18.026 19.000 0.055 0.000 0.810 309 A HN 0.885 nan 8.150 nan 0.000 0.445 310 E N -0.121 120.169 120.200 0.150 0.000 2.077 310 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 310 E C 1.931 178.676 176.600 0.242 0.000 0.989 310 E CA 1.404 57.931 56.400 0.211 0.000 0.800 310 E CB -0.249 29.612 29.700 0.268 0.000 0.746 310 E HN 0.804 nan 8.360 nan 0.000 0.452 311 E N 0.227 120.597 120.200 0.283 0.000 2.077 311 E HA -0.304 4.045 4.350 -0.001 0.000 0.193 311 E C 2.062 178.710 176.600 0.079 0.000 0.989 311 E CA 1.302 57.832 56.400 0.216 0.000 0.800 311 E CB 0.025 29.877 29.700 0.253 0.000 0.746 311 E HN 0.096 nan 8.360 nan 0.000 0.452 312 Q N 1.242 121.103 119.800 0.103 0.000 2.096 312 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 312 Q C 1.877 177.905 176.000 0.046 0.000 0.982 312 Q CA 2.133 57.986 55.803 0.084 0.000 0.850 312 Q CB -0.486 28.078 28.738 -0.290 0.000 0.901 312 Q HN 0.278 nan 8.270 nan 0.000 0.422 313 N N -0.697 117.989 118.700 -0.023 0.000 2.084 313 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 313 N C 1.785 177.239 175.510 -0.094 0.000 1.030 313 N CA 1.498 54.527 53.050 -0.036 0.000 0.849 313 N CB -0.383 38.103 38.487 -0.002 0.000 1.012 313 N HN 0.414 nan 8.380 nan 0.000 0.423 314 F N 1.824 121.539 119.950 -0.391 0.000 2.095 314 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 314 F C 2.246 177.740 175.800 -0.511 0.000 1.104 314 F CA 1.168 58.760 58.000 -0.681 0.000 1.232 314 F CB -0.376 37.660 39.000 -1.608 0.000 0.987 314 F HN -0.010 nan 8.300 nan 0.000 0.475 315 L N 0.018 120.948 121.223 -0.487 0.000 2.131 315 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 315 L C 2.516 179.239 176.870 -0.244 0.000 1.092 315 L CA 1.301 55.771 54.840 -0.617 0.000 0.759 315 L CB -0.762 40.830 42.059 -0.779 0.000 0.903 315 L HN 0.322 nan 8.230 nan 0.000 0.435 316 Q N -0.264 119.578 119.800 0.070 0.000 2.083 316 Q HA -0.155 4.184 4.340 -0.001 0.000 0.198 316 Q C 2.407 178.335 176.000 -0.120 0.000 0.969 316 Q CA 1.148 57.018 55.803 0.111 0.000 0.838 316 Q CB -0.030 28.720 28.738 0.021 0.000 0.900 316 Q HN 0.514 nan 8.270 nan 0.000 0.436 317 L N 0.575 121.654 121.223 -0.241 0.000 2.017 317 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 317 L C 2.606 179.268 176.870 -0.346 0.000 1.073 317 L CA 1.001 55.679 54.840 -0.269 0.000 0.745 317 L CB -0.406 41.489 42.059 -0.274 0.000 0.894 317 L HN 0.264 nan 8.230 nan 0.000 0.432 318 Q N -0.522 118.942 119.800 -0.560 0.000 2.061 318 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 318 Q C 2.229 178.008 176.000 -0.368 0.000 0.984 318 Q CA 2.181 57.654 55.803 -0.550 0.000 0.846 318 Q CB -0.757 27.492 28.738 -0.815 0.000 0.902 318 Q HN 0.477 nan 8.270 nan 0.000 0.421 319 T N 1.392 115.763 114.554 -0.305 0.000 2.788 319 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 319 T C 2.050 176.627 174.700 -0.206 0.000 1.044 319 T CA 1.614 63.587 62.100 -0.212 0.000 1.139 319 T CB -0.274 68.573 68.868 -0.035 0.000 0.867 319 T HN 0.526 nan 8.240 nan 0.000 0.454 320 S N 2.719 118.309 115.700 -0.183 0.000 2.440 320 S HA -0.199 4.270 4.470 -0.001 0.000 0.238 320 S C 1.981 176.484 174.600 -0.162 0.000 1.010 320 S CA 0.901 59.003 58.200 -0.163 0.000 0.972 320 S CB -0.569 62.548 63.200 -0.138 0.000 0.774 320 S HN 0.748 nan 8.310 nan 0.000 0.501 321 R N 1.427 121.820 120.500 -0.179 0.000 2.316 321 R HA 0.120 4.459 4.340 -0.001 0.000 0.202 321 R C 1.782 177.983 176.300 -0.165 0.000 1.029 321 R CA 1.226 57.231 56.100 -0.159 0.000 1.018 321 R CB -0.489 29.715 30.300 -0.160 0.000 0.888 321 R HN 0.631 nan 8.270 nan 0.000 0.471 322 S N -0.838 114.744 115.700 -0.197 0.000 2.631 322 S HA 0.098 4.568 4.470 -0.001 0.000 0.246 322 S C 0.170 174.647 174.600 -0.205 0.000 1.068 322 S CA -0.304 57.772 58.200 -0.206 0.000 0.995 322 S CB 0.090 63.126 63.200 -0.273 0.000 0.944 322 S HN 0.347 nan 8.310 nan 0.000 0.529 323 N N 1.628 120.190 118.700 -0.230 0.000 2.780 323 N HA -0.118 4.621 4.740 -0.001 0.000 0.248 323 N C -0.388 174.891 175.510 -0.384 0.000 1.102 323 N CA 0.635 53.520 53.050 -0.276 0.000 0.697 323 N CB -1.335 37.036 38.487 -0.194 0.000 1.028 323 N HN 0.625 nan 8.380 nan 0.000 0.554 324 R N -0.714 119.568 120.500 -0.363 0.000 2.652 324 R HA 0.491 4.830 4.340 -0.001 0.000 0.271 324 R C 0.029 176.041 176.300 -0.479 0.000 1.129 324 R CA 0.157 56.065 56.100 -0.320 0.000 1.200 324 R CB 0.385 30.502 30.300 -0.305 0.000 1.146 324 R HN 0.024 nan 8.270 nan 0.000 0.581 325 F N -0.409 119.558 119.950 0.028 0.000 2.507 325 F HA 0.314 4.841 4.527 -0.001 0.000 0.328 325 F C -0.275 175.532 175.800 0.011 0.000 1.136 325 F CA -0.457 57.550 58.000 0.013 0.000 0.930 325 F CB 2.203 41.175 39.000 -0.047 0.000 1.166 325 F HN 0.285 nan 8.300 nan 0.000 0.436 326 S N 1.784 117.598 115.700 0.189 0.000 2.526 326 S HA 0.393 4.862 4.470 -0.001 0.000 0.293 326 S C -1.165 173.592 174.600 0.263 0.000 1.092 326 S CA -0.897 57.405 58.200 0.170 0.000 0.980 326 S CB 1.130 64.408 63.200 0.130 0.000 1.048 326 S HN 0.550 nan 8.310 nan 0.000 0.483 327 W N 3.779 125.295 121.300 0.360 0.000 2.190 327 W HA 0.444 5.103 4.660 -0.002 0.000 0.330 327 W C 0.531 177.243 176.519 0.322 0.000 1.299 327 W CA -0.734 56.842 57.345 0.384 0.000 1.215 327 W CB 0.493 30.168 29.460 0.359 0.000 1.147 327 W HN 0.484 nan 8.180 nan 0.000 0.563 328 M N 1.425 121.421 119.600 0.659 0.000 2.690 328 M HA 0.637 5.116 4.480 -0.001 0.000 0.302 328 M C 0.548 177.143 176.300 0.492 0.000 1.234 328 M CA -0.945 54.618 55.300 0.438 0.000 0.853 328 M CB 1.469 34.257 32.600 0.313 0.000 1.748 328 M HN 0.511 nan 8.290 nan 0.000 0.469 329 G N 1.835 110.884 108.800 0.415 0.000 3.263 329 G HA2 0.396 4.355 3.960 -0.001 0.000 0.246 329 G HA3 0.396 4.355 3.960 -0.001 0.000 0.246 329 G C -0.928 174.269 174.900 0.495 0.000 0.982 329 G CA 0.032 45.400 45.100 0.446 0.000 1.897 329 G HN 0.505 nan 8.290 nan 0.000 0.624 330 L N 1.206 122.632 121.223 0.338 0.000 2.410 330 L HA 0.780 5.119 4.340 -0.001 0.000 0.270 330 L C -0.284 176.623 176.870 0.063 0.000 0.983 330 L CA -0.529 54.265 54.840 -0.077 0.000 0.822 330 L CB 2.284 43.918 42.059 -0.708 0.000 1.285 330 L HN 0.186 nan 8.230 nan 0.000 0.409 331 S N 1.590 117.291 115.700 0.002 0.000 2.596 331 S HA 0.640 5.109 4.470 -0.001 0.000 0.270 331 S C -1.240 173.063 174.600 -0.495 0.000 1.155 331 S CA -0.682 57.344 58.200 -0.289 0.000 0.827 331 S CB 1.727 64.428 63.200 -0.832 0.000 1.130 331 S HN 0.598 nan 8.310 nan 0.000 0.467 332 D N 0.535 120.365 120.400 -0.950 0.000 2.879 332 D HA 0.350 4.989 4.640 -0.001 0.000 0.351 332 D C 0.874 176.802 176.300 -0.621 0.000 1.239 332 D CA -0.448 52.959 54.000 -0.988 0.000 0.771 332 D CB -0.410 39.322 40.800 -1.780 0.000 1.176 332 D HN 0.509 nan 8.370 nan 0.000 0.496 333 L N 0.107 121.066 121.223 -0.440 0.000 2.127 333 L HA -0.058 4.281 4.340 -0.001 0.000 0.211 333 L C 2.049 178.792 176.870 -0.211 0.000 1.089 333 L CA 0.823 55.487 54.840 -0.293 0.000 0.757 333 L CB -0.331 41.612 42.059 -0.192 0.000 0.899 333 L HN 0.370 nan 8.230 nan 0.000 0.434 334 N N 0.498 119.077 118.700 -0.202 0.000 2.521 334 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 334 N C -0.177 175.236 175.510 -0.162 0.000 1.146 334 N CA -0.048 52.914 53.050 -0.146 0.000 0.893 334 N CB 0.261 38.678 38.487 -0.117 0.000 0.975 334 N HN 0.319 nan 8.380 nan 0.000 0.451 335 Q N -0.008 119.654 119.800 -0.231 0.000 2.453 335 Q HA -0.184 4.155 4.340 -0.001 0.000 0.330 335 Q C -0.521 175.375 176.000 -0.173 0.000 1.417 335 Q CA 0.588 56.259 55.803 -0.220 0.000 0.902 335 Q CB -1.057 27.589 28.738 -0.153 0.000 1.154 335 Q HN 0.582 nan 8.270 nan 0.000 0.395 336 E N -1.001 119.081 120.200 -0.197 0.000 2.511 336 E HA 0.207 4.557 4.350 -0.001 0.000 0.209 336 E C 1.076 177.608 176.600 -0.113 0.000 0.986 336 E CA 0.323 56.646 56.400 -0.128 0.000 0.974 336 E CB 0.885 30.523 29.700 -0.104 0.000 1.030 336 E HN 0.619 nan 8.360 nan 0.000 0.490 337 G N 1.901 110.591 108.800 -0.184 0.000 2.160 337 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 337 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 337 G C 0.216 175.103 174.900 -0.021 0.000 1.022 337 G CA 0.555 45.609 45.100 -0.075 0.000 0.741 337 G HN 0.180 nan 8.290 nan 0.000 0.508 338 T N 0.685 115.135 114.554 -0.174 0.000 3.053 338 T HA 0.434 4.783 4.350 -0.001 0.000 0.363 338 T C -0.143 174.467 174.700 -0.150 0.000 1.239 338 T CA -0.393 61.669 62.100 -0.063 0.000 1.071 338 T CB 0.145 68.978 68.868 -0.060 0.000 1.089 338 T HN 0.340 nan 8.240 nan 0.000 0.527 339 W N 2.657 123.969 121.300 0.020 0.000 2.287 339 W HA 0.472 5.131 4.660 -0.002 0.000 0.313 339 W C 0.723 177.182 176.519 -0.100 0.000 1.267 339 W CA -0.547 56.779 57.345 -0.031 0.000 1.201 339 W CB 0.513 30.010 29.460 0.061 0.000 1.196 339 W HN 0.399 nan 8.180 nan 0.000 0.536 340 Q N 1.492 121.306 119.800 0.024 0.000 2.397 340 Q HA 0.344 4.683 4.340 -0.001 0.000 0.275 340 Q C -0.988 174.979 176.000 -0.055 0.000 1.090 340 Q CA -1.027 54.776 55.803 -0.000 0.000 0.809 340 Q CB 2.080 30.844 28.738 0.044 0.000 1.362 340 Q HN 0.451 nan 8.270 nan 0.000 0.431 341 W N 0.884 122.253 121.300 0.115 0.000 2.215 341 W HA 0.164 4.823 4.660 -0.001 0.000 0.342 341 W C 1.530 178.115 176.519 0.110 0.000 1.237 341 W CA -0.592 56.814 57.345 0.101 0.000 1.283 341 W CB 0.600 30.087 29.460 0.046 0.000 1.131 341 W HN 0.517 nan 8.180 nan 0.000 0.606 342 V N -0.548 119.596 119.914 0.383 0.000 3.241 342 V HA -0.208 3.911 4.120 -0.001 0.000 0.269 342 V C 1.002 177.202 176.094 0.176 0.000 1.151 342 V CA 1.904 64.352 62.300 0.247 0.000 1.158 342 V CB -0.967 30.964 31.823 0.181 0.000 0.764 342 V HN 0.684 nan 8.190 nan 0.000 0.508 343 D N -0.123 120.393 120.400 0.195 0.000 2.340 343 D HA 0.297 4.936 4.640 -0.001 0.000 0.217 343 D C 1.623 177.996 176.300 0.122 0.000 1.081 343 D CA 0.512 54.584 54.000 0.120 0.000 0.842 343 D CB 0.246 41.093 40.800 0.078 0.000 0.934 343 D HN 0.709 nan 8.370 nan 0.000 0.511 344 G N 0.331 109.224 108.800 0.156 0.000 2.241 344 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 344 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 344 G C 0.440 175.432 174.900 0.153 0.000 0.998 344 G CA 0.319 45.497 45.100 0.130 0.000 0.621 344 G HN 0.837 nan 8.290 nan 0.000 0.519 345 S N 2.022 117.844 115.700 0.205 0.000 2.565 345 S HA 0.640 5.109 4.470 -0.001 0.000 0.276 345 S C -1.715 173.076 174.600 0.317 0.000 1.326 345 S CA -0.669 57.668 58.200 0.228 0.000 1.045 345 S CB 2.244 65.558 63.200 0.191 0.000 0.918 345 S HN 0.480 nan 8.310 nan 0.000 0.505 346 P HA 0.174 nan 4.420 nan 0.000 0.277 346 P C -0.514 176.965 177.300 0.299 0.000 1.240 346 P CA -0.744 62.487 63.100 0.217 0.000 0.798 346 P CB 0.534 32.335 31.700 0.168 0.000 0.979 347 L N 2.909 124.274 121.223 0.237 0.000 2.530 347 L HA 0.111 4.451 4.340 -0.001 0.000 0.273 347 L C 0.646 177.721 176.870 0.342 0.000 1.141 347 L CA 0.262 55.288 54.840 0.311 0.000 0.905 347 L CB -0.878 41.321 42.059 0.233 0.000 1.202 347 L HN 0.450 nan 8.230 nan 0.000 0.473 348 S N 5.213 121.129 115.700 0.360 0.000 2.573 348 S HA 0.282 4.751 4.470 -0.001 0.000 0.277 348 S C -1.608 173.199 174.600 0.344 0.000 1.346 348 S CA -0.641 57.747 58.200 0.313 0.000 1.034 348 S CB 0.403 63.783 63.200 0.300 0.000 0.879 348 S HN 0.645 nan 8.310 nan 0.000 0.528 349 P HA -0.113 nan 4.420 nan 0.000 0.216 349 P C 1.621 179.038 177.300 0.194 0.000 1.150 349 P CA 1.674 64.898 63.100 0.207 0.000 0.843 349 P CB -0.187 31.603 31.700 0.149 0.000 0.787 350 S N -2.581 113.258 115.700 0.231 0.000 2.555 350 S HA -0.010 4.459 4.470 -0.001 0.000 0.230 350 S C 1.412 176.039 174.600 0.046 0.000 0.978 350 S CA 0.567 58.843 58.200 0.127 0.000 0.934 350 S CB -1.370 61.911 63.200 0.134 0.000 0.766 350 S HN 0.078 nan 8.310 nan 0.000 0.533 351 F N 1.340 121.367 119.950 0.129 0.000 2.695 351 F HA 0.327 4.853 4.527 -0.002 0.000 0.303 351 F C 2.397 178.186 175.800 -0.017 0.000 1.091 351 F CA -0.370 57.744 58.000 0.191 0.000 1.300 351 F CB 0.138 39.469 39.000 0.552 0.000 1.071 351 F HN 0.124 nan 8.300 nan 0.000 0.578 352 Q N 0.789 120.676 119.800 0.145 0.000 2.364 352 Q HA -0.152 4.188 4.340 -0.001 0.000 0.207 352 Q C 2.114 178.076 176.000 -0.064 0.000 0.970 352 Q CA 0.887 56.782 55.803 0.153 0.000 0.888 352 Q CB -0.271 28.611 28.738 0.241 0.000 0.951 352 Q HN 0.584 nan 8.270 nan 0.000 0.469 353 R N -0.984 119.303 120.500 -0.354 0.000 2.193 353 R HA -0.119 4.221 4.340 -0.001 0.000 0.229 353 R C 1.304 177.222 176.300 -0.638 0.000 1.110 353 R CA 1.208 57.016 56.100 -0.487 0.000 0.988 353 R CB -0.683 29.238 30.300 -0.632 0.000 0.871 353 R HN 0.267 nan 8.270 nan 0.000 0.458 354 Y N -0.270 119.656 120.300 -0.623 0.000 2.561 354 Y HA 0.019 4.568 4.550 -0.001 0.000 0.291 354 Y C 0.416 175.740 175.900 -0.960 0.000 1.141 354 Y CA -0.638 56.854 58.100 -1.014 0.000 1.303 354 Y CB -0.089 37.328 38.460 -1.738 0.000 1.015 354 Y HN 0.017 nan 8.280 nan 0.000 0.547 355 W N 2.355 123.380 121.300 -0.458 0.000 2.223 355 W HA 0.026 4.685 4.660 -0.000 0.000 0.334 355 W C 0.399 176.812 176.519 -0.176 0.000 1.334 355 W CA -0.312 56.911 57.345 -0.204 0.000 1.246 355 W CB 0.174 29.563 29.460 -0.118 0.000 1.184 355 W HN -0.010 nan 8.180 nan 0.000 0.563 356 N N 1.092 119.902 118.700 0.184 0.000 2.371 356 N HA 0.017 4.756 4.740 -0.001 0.000 0.243 356 N C -0.109 175.445 175.510 0.072 0.000 1.287 356 N CA -0.364 52.733 53.050 0.077 0.000 0.911 356 N CB 0.404 38.948 38.487 0.094 0.000 1.142 356 N HN 0.292 nan 8.380 nan 0.000 0.451 357 S N 0.025 115.741 115.700 0.026 0.000 2.515 357 S HA 0.261 4.730 4.470 -0.001 0.000 0.285 357 S C 1.096 175.700 174.600 0.007 0.000 1.265 357 S CA 0.689 58.894 58.200 0.008 0.000 1.079 357 S CB -0.703 62.495 63.200 -0.004 0.000 0.877 357 S HN 0.790 nan 8.310 nan 0.000 0.493 358 G N 3.659 112.449 108.800 -0.015 0.000 2.176 358 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.232 358 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.232 358 G C -0.292 174.572 174.900 -0.061 0.000 0.986 358 G CA 0.029 45.110 45.100 -0.031 0.000 0.643 358 G HN 0.653 nan 8.290 nan 0.000 0.522 359 E N 0.730 120.885 120.200 -0.076 0.000 2.277 359 E HA 0.554 4.904 4.350 -0.001 0.000 0.266 359 E C -2.283 173.993 176.600 -0.540 0.000 0.901 359 E CA -1.651 54.628 56.400 -0.203 0.000 0.782 359 E CB 2.854 32.577 29.700 0.038 0.000 1.228 359 E HN 0.253 nan 8.360 nan 0.000 0.424 360 P HA 0.296 nan 4.420 nan 0.000 0.312 360 P C -0.861 176.235 177.300 -0.341 0.000 1.308 360 P CA -0.550 61.998 63.100 -0.920 0.000 0.743 360 P CB 0.834 31.639 31.700 -1.492 0.000 1.364 361 N N -1.482 117.141 118.700 -0.129 0.000 2.225 361 N HA 0.289 5.028 4.740 -0.001 0.000 0.298 361 N C -0.446 175.068 175.510 0.006 0.000 1.076 361 N CA -0.540 52.481 53.050 -0.047 0.000 0.792 361 N CB 0.572 39.046 38.487 -0.022 0.000 1.498 361 N HN 0.184 nan 8.380 nan 0.000 0.474 362 N N -0.361 118.331 118.700 -0.014 0.000 2.295 362 N HA 0.193 4.932 4.740 -0.001 0.000 0.221 362 N C -1.014 174.481 175.510 -0.024 0.000 1.129 362 N CA 0.008 53.048 53.050 -0.017 0.000 0.836 362 N CB 0.467 38.942 38.487 -0.019 0.000 1.040 362 N HN 0.357 nan 8.380 nan 0.000 0.494 363 S N -2.002 113.688 115.700 -0.016 0.000 2.570 363 S HA 0.561 5.030 4.470 -0.001 0.000 0.270 363 S C 0.297 174.893 174.600 -0.007 0.000 1.149 363 S CA 0.018 58.208 58.200 -0.016 0.000 0.837 363 S CB 0.943 64.134 63.200 -0.016 0.000 1.124 363 S HN 0.308 nan 8.310 nan 0.000 0.465 364 G N 2.612 111.407 108.800 -0.008 0.000 2.141 364 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.231 364 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.231 364 G C 0.240 175.143 174.900 0.005 0.000 0.984 364 G CA 0.166 45.267 45.100 0.001 0.000 0.660 364 G HN 1.186 nan 8.290 nan 0.000 0.525 365 N N -0.149 118.545 118.700 -0.011 0.000 2.693 365 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 365 N C 0.058 175.567 175.510 -0.002 0.000 1.119 365 N CA 1.732 54.770 53.050 -0.020 0.000 0.717 365 N CB -0.872 37.607 38.487 -0.013 0.000 1.071 365 N HN 0.884 nan 8.380 nan 0.000 0.555 366 E N 0.730 120.944 120.200 0.024 0.000 1.932 366 E HA 0.098 4.447 4.350 -0.001 0.000 0.259 366 E C -0.162 176.483 176.600 0.075 0.000 1.099 366 E CA -0.227 56.224 56.400 0.084 0.000 0.970 366 E CB 0.275 30.046 29.700 0.119 0.000 1.143 366 E HN 0.148 nan 8.360 nan 0.000 0.441 367 D N 1.252 121.623 120.400 -0.048 0.000 2.388 367 D HA 0.082 4.721 4.640 -0.001 0.000 0.221 367 D C -0.198 175.908 176.300 -0.323 0.000 1.133 367 D CA 0.050 53.902 54.000 -0.247 0.000 0.831 367 D CB 0.215 40.826 40.800 -0.315 0.000 0.962 367 D HN 0.230 nan 8.370 nan 0.000 0.502 368 c N 0.733 119.289 118.600 -0.072 0.000 2.712 368 c HA 0.791 5.360 4.570 -0.001 0.000 0.308 368 c C 0.149 174.457 174.090 0.362 0.000 1.201 368 c CA -0.982 55.203 56.329 -0.240 0.000 1.554 368 c CB 1.691 43.643 42.510 -0.929 0.000 2.117 368 c HN 0.314 nan 8.230 nan 0.000 0.480 369 A N 2.039 125.080 122.820 0.369 0.000 2.301 369 A HA 0.710 5.029 4.320 -0.001 0.000 0.312 369 A C -0.302 177.624 177.584 0.571 0.000 1.182 369 A CA -0.291 51.981 52.037 0.391 0.000 0.826 369 A CB 0.389 19.385 19.000 -0.007 0.000 1.134 369 A HN 0.906 nan 8.150 nan 0.000 0.501 370 E N 1.752 122.224 120.200 0.453 0.000 2.222 370 E HA 0.554 4.903 4.350 -0.001 0.000 0.267 370 E C -1.603 175.206 176.600 0.348 0.000 0.884 370 E CA -0.557 56.068 56.400 0.374 0.000 0.764 370 E CB 1.610 31.378 29.700 0.113 0.000 1.169 370 E HN 0.438 nan 8.360 nan 0.000 0.413 371 F N 2.963 123.035 119.950 0.202 0.000 2.411 371 F HA 0.290 4.816 4.527 -0.001 0.000 0.355 371 F C 0.072 175.947 175.800 0.124 0.000 1.117 371 F CA -0.062 58.058 58.000 0.199 0.000 1.139 371 F CB 1.170 40.250 39.000 0.134 0.000 1.120 371 F HN 0.676 nan 8.300 nan 0.000 0.493 372 S N 3.119 118.796 115.700 -0.038 0.000 2.798 372 S HA 0.567 5.036 4.470 -0.001 0.000 0.312 372 S C 1.034 175.522 174.600 -0.187 0.000 1.122 372 S CA -0.243 57.888 58.200 -0.115 0.000 0.949 372 S CB 1.130 64.296 63.200 -0.057 0.000 1.235 372 S HN 0.770 nan 8.310 nan 0.000 0.552 373 G N 0.299 108.980 108.800 -0.199 0.000 2.471 373 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.219 373 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.219 373 G C 1.210 176.020 174.900 -0.149 0.000 1.125 373 G CA 0.945 45.956 45.100 -0.148 0.000 0.775 373 G HN 1.115 nan 8.290 nan 0.000 0.548 374 S N -1.703 113.902 115.700 -0.158 0.000 2.526 374 S HA 0.570 5.039 4.470 -0.001 0.000 0.220 374 S C 0.889 175.374 174.600 -0.192 0.000 1.017 374 S CA 0.650 58.767 58.200 -0.138 0.000 0.930 374 S CB 0.980 64.130 63.200 -0.082 0.000 0.856 374 S HN 1.124 nan 8.310 nan 0.000 0.497 375 G N 0.196 108.827 108.800 -0.281 0.000 2.351 375 G HA2 0.301 4.260 3.960 -0.001 0.000 0.279 375 G HA3 0.301 4.260 3.960 -0.001 0.000 0.279 375 G C -2.032 172.748 174.900 -0.200 0.000 1.297 375 G CA -0.863 44.011 45.100 -0.378 0.000 0.886 375 G HN 0.190 nan 8.290 nan 0.000 0.493 376 W N 0.849 122.025 121.300 -0.206 0.000 2.512 376 W HA 0.701 5.360 4.660 -0.002 0.000 0.335 376 W C 0.104 176.738 176.519 0.193 0.000 1.088 376 W CA -1.159 56.108 57.345 -0.130 0.000 1.236 376 W CB 0.464 29.641 29.460 -0.472 0.000 1.307 376 W HN 0.590 nan 8.180 nan 0.000 0.567 377 N N 1.290 120.279 118.700 0.482 0.000 2.265 377 N HA 0.255 4.994 4.740 -0.001 0.000 0.300 377 N C -1.195 174.589 175.510 0.457 0.000 1.148 377 N CA -0.809 52.487 53.050 0.410 0.000 0.772 377 N CB 2.195 40.835 38.487 0.255 0.000 1.434 377 N HN 0.274 nan 8.380 nan 0.000 0.481 378 D N 0.395 120.987 120.400 0.320 0.000 2.217 378 D HA 0.418 5.057 4.640 -0.001 0.000 0.248 378 D C -0.801 175.670 176.300 0.286 0.000 1.008 378 D CA -0.274 53.935 54.000 0.348 0.000 0.914 378 D CB 1.323 42.286 40.800 0.271 0.000 1.182 378 D HN 0.322 nan 8.370 nan 0.000 0.451 379 N N -0.112 118.799 118.700 0.352 0.000 2.823 379 N HA 0.213 4.952 4.740 -0.001 0.000 0.251 379 N C -1.252 174.451 175.510 0.321 0.000 1.392 379 N CA -0.621 52.608 53.050 0.299 0.000 0.864 379 N CB 2.138 40.800 38.487 0.292 0.000 1.481 379 N HN 0.305 nan 8.380 nan 0.000 0.508 380 R N 0.699 121.346 120.500 0.245 0.000 2.502 380 R HA 0.073 4.413 4.340 -0.001 0.000 0.292 380 R C 0.930 177.393 176.300 0.271 0.000 0.998 380 R CA 0.068 56.281 56.100 0.188 0.000 1.056 380 R CB -0.006 30.381 30.300 0.145 0.000 0.939 380 R HN 0.562 nan 8.270 nan 0.000 0.411 381 c N 2.020 120.661 118.600 0.070 0.000 2.422 381 c HA -0.085 4.484 4.570 -0.001 0.000 0.286 381 c C 1.486 175.639 174.090 0.104 0.000 1.412 381 c CA 0.800 57.072 56.329 -0.094 0.000 1.786 381 c CB -1.129 41.301 42.510 -0.134 0.000 1.835 381 c HN 0.869 nan 8.230 nan 0.000 0.533 382 D N 0.254 120.765 120.400 0.185 0.000 2.348 382 D HA 0.046 4.685 4.640 -0.001 0.000 0.211 382 D C 0.597 177.063 176.300 0.275 0.000 0.998 382 D CA 0.109 54.227 54.000 0.197 0.000 0.873 382 D CB -0.481 40.392 40.800 0.121 0.000 0.925 382 D HN 0.219 nan 8.370 nan 0.000 0.524 383 V N 1.477 121.627 119.914 0.393 0.000 2.872 383 V HA -0.012 4.108 4.120 -0.001 0.000 0.307 383 V C 0.516 176.883 176.094 0.456 0.000 1.072 383 V CA 0.103 62.619 62.300 0.359 0.000 1.148 383 V CB 0.843 32.851 31.823 0.308 0.000 0.954 383 V HN 0.194 nan 8.190 nan 0.000 0.490 384 D N 3.847 124.389 120.400 0.237 0.000 2.280 384 D HA 0.357 4.996 4.640 -0.001 0.000 0.243 384 D C -0.381 175.939 176.300 0.033 0.000 1.129 384 D CA -0.073 54.047 54.000 0.200 0.000 0.848 384 D CB 1.075 41.933 40.800 0.097 0.000 1.107 384 D HN 0.485 nan 8.370 nan 0.000 0.471 385 N N 1.030 119.732 118.700 0.004 0.000 2.571 385 N HA 0.262 5.002 4.740 -0.001 0.000 0.273 385 N C -0.700 174.792 175.510 -0.031 0.000 1.340 385 N CA -0.516 52.402 53.050 -0.220 0.000 0.789 385 N CB 1.117 39.142 38.487 -0.771 0.000 1.514 385 N HN 0.223 nan 8.380 nan 0.000 0.499 386 Y N -0.312 120.011 120.300 0.039 0.000 2.240 386 Y HA 0.344 4.893 4.550 -0.001 0.000 0.341 386 Y C 0.463 176.485 175.900 0.204 0.000 1.326 386 Y CA 0.110 58.227 58.100 0.029 0.000 1.569 386 Y CB 0.534 38.889 38.460 -0.174 0.000 1.426 386 Y HN 0.581 nan 8.280 nan 0.000 0.587 387 W N -1.028 120.369 121.300 0.162 0.000 3.047 387 W HA 0.793 5.452 4.660 -0.002 0.000 0.341 387 W C -2.493 174.038 176.519 0.020 0.000 1.225 387 W CA -1.420 56.014 57.345 0.149 0.000 1.150 387 W CB 0.519 30.099 29.460 0.201 0.000 1.470 387 W HN 0.177 nan 8.180 nan 0.000 0.578 388 I N 2.763 123.473 120.570 0.234 0.000 2.447 388 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 388 I C -0.684 175.571 176.117 0.230 0.000 1.023 388 I CA -0.594 60.738 61.300 0.054 0.000 1.083 388 I CB 1.333 39.326 38.000 -0.011 0.000 1.245 388 I HN 0.466 nan 8.210 nan 0.000 0.434 389 c N 4.984 123.701 118.600 0.195 0.000 2.365 389 c HA 0.626 5.195 4.570 -0.001 0.000 0.349 389 c C 0.097 174.286 174.090 0.164 0.000 1.191 389 c CA -0.626 55.846 56.329 0.238 0.000 2.114 389 c CB 1.493 44.186 42.510 0.306 0.000 2.367 389 c HN 0.720 nan 8.230 nan 0.000 0.530 390 K N 2.041 122.541 120.400 0.166 0.000 2.464 390 K HA 0.663 4.982 4.320 -0.001 0.000 0.253 390 K C -1.408 175.226 176.600 0.055 0.000 0.933 390 K CA -0.383 55.907 56.287 0.004 0.000 0.801 390 K CB 1.389 33.803 32.500 -0.143 0.000 1.271 390 K HN 0.939 nan 8.250 nan 0.000 0.430 391 K N 1.938 122.329 120.400 -0.014 0.000 2.587 391 K HA 0.436 4.755 4.320 -0.001 0.000 0.276 391 K C -3.171 173.374 176.600 -0.091 0.000 0.956 391 K CA -1.879 54.384 56.287 -0.040 0.000 0.857 391 K CB 1.611 34.090 32.500 -0.036 0.000 1.431 391 K HN 0.210 nan 8.250 nan 0.000 0.420 392 P HA 0.003 nan 4.420 nan 0.000 0.267 392 P C -0.746 176.537 177.300 -0.029 0.000 1.200 392 P CA -0.010 63.067 63.100 -0.037 0.000 0.772 392 P CB 0.697 32.395 31.700 -0.002 0.000 0.855 393 A N 2.560 125.396 122.820 0.027 0.000 2.366 393 A HA 0.570 4.889 4.320 -0.001 0.000 0.249 393 A C 0.372 177.978 177.584 0.036 0.000 1.084 393 A CA 0.152 52.235 52.037 0.076 0.000 0.794 393 A CB -0.127 19.044 19.000 0.286 0.000 1.034 393 A HN 0.577 nan 8.150 nan 0.000 0.491 394 A N -0.381 122.459 122.820 0.034 0.000 2.263 394 A HA 0.521 4.840 4.320 -0.001 0.000 0.318 394 A C 0.632 178.225 177.584 0.016 0.000 1.111 394 A CA -0.014 52.048 52.037 0.043 0.000 0.901 394 A CB 0.325 19.381 19.000 0.094 0.000 1.280 394 A HN 1.070 nan 8.150 nan 0.000 0.503 395 c N -1.882 116.711 118.600 -0.013 0.000 3.070 395 c HA 0.631 5.200 4.570 -0.001 0.000 0.280 395 c C 0.531 174.566 174.090 -0.092 0.000 1.264 395 c CA 0.637 56.929 56.329 -0.062 0.000 1.690 395 c CB -2.072 40.416 42.510 -0.037 0.000 2.049 395 c HN 0.921 nan 8.230 nan 0.000 0.636 396 F N 0.000 119.875 119.950 -0.125 0.000 2.286 396 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.857 58.000 -0.238 0.000 1.383 396 F CB 0.000 38.913 39.000 -0.144 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574