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 2oj5_1_F DATA FIRST_RESID 293 DATA SEQUENCE SPNLRYPIAD VSGGIGMSPN YRFRQSMWIG IVSYSGSGLN WRVQVNSDIF DATA SEQUENCE IVDDYIHICL PAFDGFSIAD GGDLSLNFVT GLLPPLLTGD TEPAFHNDVV DATA SEQUENCE TYGAQTVAIG LSSGGTPQYM SKNLWVEQWQ DGVLRLRVEG GGSITHSNSK DATA SEQUENCE WPAMTVSYPR SFT 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.605 174.600 0.008 0.000 1.055 293 S CA 0.000 58.204 58.200 0.007 0.000 1.107 293 S CB 0.000 63.204 63.200 0.007 0.000 0.593 294 P HA 0.046 nan 4.420 nan 0.000 0.239 294 P C 0.489 177.792 177.300 0.006 0.000 1.184 294 P CA 0.452 63.557 63.100 0.007 0.000 0.760 294 P CB -0.326 31.378 31.700 0.005 0.000 0.884 295 N N -0.462 118.240 118.700 0.003 0.000 2.446 295 N HA 0.072 4.812 4.740 0.000 0.000 0.179 295 N C 0.288 175.796 175.510 -0.003 0.000 1.054 295 N CA 0.166 53.216 53.050 -0.000 0.000 0.905 295 N CB -0.039 38.447 38.487 -0.001 0.000 0.973 295 N HN 0.184 nan 8.380 nan 0.000 0.448 296 L N 0.684 121.907 121.223 -0.000 0.000 2.356 296 L HA 0.494 4.834 4.340 0.000 0.000 0.277 296 L C -0.444 176.429 176.870 0.005 0.000 0.996 296 L CA -0.972 53.864 54.840 -0.006 0.000 0.822 296 L CB 1.856 43.911 42.059 -0.007 0.000 1.256 296 L HN -0.096 nan 8.230 nan 0.000 0.413 297 R N 2.574 123.070 120.500 -0.007 0.000 2.310 297 R HA 0.269 4.609 4.340 0.000 0.000 0.324 297 R C -0.906 175.398 176.300 0.007 0.000 0.955 297 R CA -0.677 55.432 56.100 0.016 0.000 0.830 297 R CB 0.471 30.776 30.300 0.007 0.000 1.154 297 R HN 0.428 nan 8.270 nan 0.000 0.458 298 Y N 6.505 126.764 120.300 -0.068 0.000 3.059 298 Y HA -0.036 4.514 4.550 0.000 0.000 0.343 298 Y C -1.283 174.518 175.900 -0.164 0.000 1.273 298 Y CA -0.346 57.697 58.100 -0.095 0.000 1.572 298 Y CB 0.787 39.217 38.460 -0.050 0.000 1.228 298 Y HN 0.650 nan 8.280 nan 0.000 0.610 299 P HA 0.025 nan 4.420 nan 0.000 0.249 299 P C -0.316 176.614 177.300 -0.616 0.000 1.229 299 P CA 0.461 62.754 63.100 -1.345 0.000 0.788 299 P CB 0.049 30.719 31.700 -1.717 0.000 1.072 300 I N 1.028 121.380 120.570 -0.363 0.000 2.588 300 I HA 0.374 4.544 4.170 0.000 0.000 0.283 300 I C 0.811 176.871 176.117 -0.096 0.000 1.119 300 I CA -0.575 60.609 61.300 -0.194 0.000 1.419 300 I CB 0.283 38.198 38.000 -0.141 0.000 1.394 300 I HN -0.013 nan 8.210 nan 0.000 0.562 301 A N 5.314 128.100 122.820 -0.057 0.000 2.609 301 A HA 0.344 4.664 4.320 0.000 0.000 0.291 301 A C -0.795 176.788 177.584 -0.001 0.000 1.096 301 A CA -0.712 51.323 52.037 -0.003 0.000 0.684 301 A CB 1.298 20.318 19.000 0.033 0.000 1.282 301 A HN 0.650 nan 8.150 nan 0.000 0.412 302 D N 1.149 121.557 120.400 0.012 0.000 2.363 302 D HA 0.290 4.930 4.640 0.000 0.000 0.263 302 D C -0.882 175.427 176.300 0.015 0.000 1.258 302 D CA 0.715 54.721 54.000 0.011 0.000 0.907 302 D CB 0.559 41.367 40.800 0.014 0.000 1.107 302 D HN 0.169 nan 8.370 nan 0.000 0.495 303 V N 3.435 123.354 119.914 0.010 0.000 2.350 303 V HA 0.098 4.218 4.120 0.000 0.000 0.285 303 V C 0.534 176.635 176.094 0.012 0.000 1.014 303 V CA -0.743 61.566 62.300 0.014 0.000 0.831 303 V CB 1.172 33.002 31.823 0.011 0.000 1.000 303 V HN 0.765 nan 8.190 nan 0.000 0.433 304 S N 4.062 119.771 115.700 0.015 0.000 3.631 304 S HA -0.201 4.269 4.470 0.000 0.000 0.366 304 S C 1.416 176.021 174.600 0.009 0.000 0.993 304 S CA 1.276 59.483 58.200 0.012 0.000 1.167 304 S CB -1.264 61.943 63.200 0.011 0.000 0.909 304 S HN 2.178 nan 8.310 nan 0.000 0.478 305 G N -1.202 107.604 108.800 0.009 0.000 2.155 305 G HA2 -0.066 3.894 3.960 0.000 0.000 0.257 305 G HA3 -0.066 3.894 3.960 0.000 0.000 0.257 305 G C 0.385 175.287 174.900 0.004 0.000 0.983 305 G CA 0.403 45.507 45.100 0.006 0.000 0.676 305 G HN 1.592 nan 8.290 nan 0.000 0.528 306 G N -1.270 107.532 108.800 0.003 0.000 2.818 306 G HA2 0.663 4.623 3.960 0.000 0.000 0.286 306 G HA3 0.663 4.623 3.960 0.000 0.000 0.286 306 G C -0.295 174.604 174.900 -0.003 0.000 1.364 306 G CA -1.101 43.999 45.100 -0.000 0.000 0.938 306 G HN 0.599 nan 8.290 nan 0.000 0.490 307 I N 1.782 122.347 120.570 -0.008 0.000 2.406 307 I HA 0.413 4.583 4.170 0.000 0.000 0.293 307 I C 1.032 177.138 176.117 -0.019 0.000 1.101 307 I CA 0.314 61.605 61.300 -0.015 0.000 1.334 307 I CB 0.394 38.383 38.000 -0.019 0.000 1.421 307 I HN 0.526 nan 8.210 nan 0.000 0.513 308 G N 5.850 114.637 108.800 -0.021 0.000 3.222 308 G HA2 0.661 4.621 3.960 0.000 0.000 0.263 308 G HA3 0.661 4.621 3.960 0.000 0.000 0.263 308 G C -1.209 173.663 174.900 -0.046 0.000 1.312 308 G CA -0.805 44.281 45.100 -0.023 0.000 0.934 308 G HN 0.431 nan 8.290 nan 0.000 0.577 309 M N 1.219 120.797 119.600 -0.037 0.000 2.268 309 M HA 0.521 5.001 4.480 0.000 0.000 0.344 309 M C 0.260 176.551 176.300 -0.014 0.000 1.106 309 M CA -0.543 54.718 55.300 -0.065 0.000 1.010 309 M CB 1.674 34.257 32.600 -0.028 0.000 1.649 309 M HN 0.520 nan 8.290 nan 0.000 0.443 310 S N 6.169 121.838 115.700 -0.052 0.000 2.546 310 S HA 0.159 4.629 4.470 0.000 0.000 0.290 310 S C -1.542 173.138 174.600 0.134 0.000 1.262 310 S CA -1.118 57.114 58.200 0.054 0.000 1.083 310 S CB 0.532 63.785 63.200 0.089 0.000 0.859 310 S HN 0.636 nan 8.310 nan 0.000 0.495 311 P HA -0.121 nan 4.420 nan 0.000 0.219 311 P C 0.804 178.212 177.300 0.179 0.000 1.146 311 P CA 1.050 64.237 63.100 0.146 0.000 0.808 311 P CB -0.067 31.704 31.700 0.119 0.000 0.779 312 N N -0.370 118.449 118.700 0.198 0.000 2.149 312 N HA -0.212 4.528 4.740 0.000 0.000 0.188 312 N C 1.882 177.531 175.510 0.232 0.000 1.019 312 N CA 1.166 54.339 53.050 0.204 0.000 0.857 312 N CB -1.360 37.271 38.487 0.239 0.000 0.997 312 N HN 0.320 nan 8.380 nan 0.000 0.426 313 Y N 2.039 122.418 120.300 0.132 0.000 2.263 313 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 313 Y C 2.282 178.215 175.900 0.054 0.000 1.130 313 Y CA 1.189 59.320 58.100 0.052 0.000 1.179 313 Y CB -0.015 38.321 38.460 -0.207 0.000 0.998 313 Y HN -0.100 nan 8.280 nan 0.000 0.532 314 R N -1.124 119.405 120.500 0.048 0.000 2.092 314 R HA -0.020 4.320 4.340 0.000 0.000 0.231 314 R C -0.546 175.824 176.300 0.116 0.000 1.119 314 R CA 1.170 57.276 56.100 0.010 0.000 0.970 314 R CB -0.132 30.243 30.300 0.126 0.000 0.864 314 R HN 0.283 nan 8.270 nan 0.000 0.440 315 F N 0.236 120.181 119.950 -0.009 0.000 2.623 315 F HA 0.394 4.922 4.527 0.001 0.000 0.323 315 F C -1.387 174.451 175.800 0.063 0.000 1.158 315 F CA -1.176 56.844 58.000 0.034 0.000 1.030 315 F CB 1.486 40.515 39.000 0.048 0.000 1.280 315 F HN -0.308 nan 8.300 nan 0.000 0.474 316 R N 4.549 124.650 120.500 -0.665 0.000 2.604 316 R HA 0.502 4.842 4.340 0.000 0.000 0.281 316 R C -1.967 173.883 176.300 -0.751 0.000 1.020 316 R CA -0.560 55.204 56.100 -0.559 0.000 0.899 316 R CB 2.022 32.182 30.300 -0.232 0.000 1.205 316 R HN 0.795 nan 8.270 nan 0.000 0.450 317 Q N 2.849 122.302 119.800 -0.577 0.000 2.333 317 Q HA 0.574 4.914 4.340 0.000 0.000 0.267 317 Q C -1.451 174.362 176.000 -0.311 0.000 1.012 317 Q CA -0.468 55.053 55.803 -0.471 0.000 0.824 317 Q CB 2.125 30.736 28.738 -0.212 0.000 1.290 317 Q HN 0.628 nan 8.270 nan 0.000 0.449 318 S N 3.225 118.712 115.700 -0.355 0.000 2.903 318 S HA 0.773 5.244 4.470 0.000 0.000 0.314 318 S C -1.550 172.932 174.600 -0.196 0.000 1.177 318 S CA -0.810 57.262 58.200 -0.214 0.000 0.859 318 S CB 1.502 64.606 63.200 -0.160 0.000 1.265 318 S HN 0.755 nan 8.310 nan 0.000 0.584 319 M N 1.320 120.875 119.600 -0.075 0.000 2.484 319 M HA 0.487 4.967 4.480 0.000 0.000 0.289 319 M C -2.510 173.877 176.300 0.146 0.000 1.206 319 M CA -0.541 54.761 55.300 0.005 0.000 0.892 319 M CB 1.971 34.568 32.600 -0.005 0.000 1.712 319 M HN 0.765 nan 8.290 nan 0.000 0.462 320 W N 6.605 127.906 121.300 0.001 0.000 2.475 320 W HA 0.614 5.274 4.660 0.000 0.000 0.320 320 W C -2.075 174.483 176.519 0.065 0.000 1.022 320 W CA -0.756 56.632 57.345 0.072 0.000 1.240 320 W CB 0.777 30.355 29.460 0.196 0.000 1.328 320 W HN 0.454 nan 8.180 nan 0.000 0.439 321 I N 7.918 128.305 120.570 -0.304 0.000 2.307 321 I HA 0.609 4.779 4.170 0.000 0.000 0.287 321 I C 0.724 176.375 176.117 -0.777 0.000 1.054 321 I CA -0.184 60.832 61.300 -0.473 0.000 1.218 321 I CB 0.147 38.019 38.000 -0.213 0.000 1.398 321 I HN 0.611 nan 8.210 nan 0.000 0.475 322 G N 6.742 114.789 108.800 -1.255 0.000 2.682 322 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 322 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 322 G C -1.413 173.001 174.900 -0.811 0.000 1.341 322 G CA -0.474 43.940 45.100 -1.144 0.000 0.784 322 G HN 0.146 nan 8.290 nan 0.000 0.497 323 I N 1.261 121.643 120.570 -0.314 0.000 2.354 323 I HA 0.413 4.583 4.170 0.000 0.000 0.292 323 I C -0.013 176.112 176.117 0.013 0.000 0.989 323 I CA -0.893 60.323 61.300 -0.141 0.000 1.188 323 I CB 1.088 39.056 38.000 -0.052 0.000 1.342 323 I HN 0.087 nan 8.210 nan 0.000 0.457 324 V N 5.776 125.630 119.914 -0.099 0.000 2.407 324 V HA 0.396 4.516 4.120 0.000 0.000 0.278 324 V C 0.375 176.370 176.094 -0.165 0.000 1.037 324 V CA -0.332 61.890 62.300 -0.130 0.000 0.900 324 V CB 1.522 33.134 31.823 -0.351 0.000 0.983 324 V HN 0.801 nan 8.190 nan 0.000 0.459 325 S N 4.038 119.625 115.700 -0.189 0.000 2.478 325 S HA 0.555 5.025 4.470 0.000 0.000 0.312 325 S C -1.005 173.368 174.600 -0.378 0.000 1.094 325 S CA -0.443 57.614 58.200 -0.238 0.000 1.081 325 S CB 1.081 64.174 63.200 -0.179 0.000 1.007 325 S HN 0.645 nan 8.310 nan 0.000 0.475 326 Y N 2.407 122.213 120.300 -0.823 0.000 2.323 326 Y HA 0.600 5.150 4.550 0.000 0.000 0.331 326 Y C -0.001 175.543 175.900 -0.594 0.000 1.092 326 Y CA -0.225 57.344 58.100 -0.884 0.000 1.150 326 Y CB 1.225 38.705 38.460 -1.635 0.000 1.200 326 Y HN 0.574 nan 8.280 nan 0.000 0.472 327 S N 4.110 119.118 115.700 -1.154 0.000 2.736 327 S HA 0.757 5.228 4.470 0.000 0.000 0.285 327 S C -0.978 173.133 174.600 -0.814 0.000 1.163 327 S CA -0.060 57.686 58.200 -0.757 0.000 1.025 327 S CB 0.370 63.328 63.200 -0.404 0.000 1.030 327 S HN 1.203 nan 8.310 nan 0.000 0.486 328 G N 1.803 110.314 108.800 -0.482 0.000 2.684 328 G HA2 0.498 4.458 3.960 0.000 0.000 0.289 328 G HA3 0.498 4.458 3.960 0.000 0.000 0.289 328 G C -0.229 174.691 174.900 0.032 0.000 1.416 328 G CA -0.413 44.583 45.100 -0.172 0.000 1.235 328 G HN 1.206 nan 8.290 nan 0.000 0.576 329 S N 0.004 115.710 115.700 0.009 0.000 3.550 329 S HA -0.082 4.388 4.470 0.000 0.000 0.372 329 S C 1.898 176.525 174.600 0.045 0.000 0.966 329 S CA 1.892 60.113 58.200 0.036 0.000 1.229 329 S CB -1.229 62.010 63.200 0.065 0.000 0.917 329 S HN 2.803 nan 8.310 nan 0.000 0.496 330 G N -0.810 108.002 108.800 0.019 0.000 2.184 330 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 330 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 330 G C -0.037 174.898 174.900 0.059 0.000 0.975 330 G CA 0.412 45.526 45.100 0.024 0.000 0.642 330 G HN 0.737 nan 8.290 nan 0.000 0.536 331 L N 1.182 122.472 121.223 0.111 0.000 2.264 331 L HA 0.575 4.915 4.340 0.000 0.000 0.289 331 L C 0.111 177.089 176.870 0.180 0.000 1.044 331 L CA -0.705 54.265 54.840 0.216 0.000 0.807 331 L CB 1.224 43.499 42.059 0.360 0.000 1.192 331 L HN 0.498 nan 8.230 nan 0.000 0.425 332 N N 2.829 121.627 118.700 0.165 0.000 2.277 332 N HA 0.751 5.492 4.740 0.000 0.000 0.286 332 N C -1.493 174.116 175.510 0.165 0.000 1.140 332 N CA -0.912 52.145 53.050 0.011 0.000 0.799 332 N CB 1.944 40.395 38.487 -0.061 0.000 1.596 332 N HN 0.638 nan 8.380 nan 0.000 0.473 333 W N -1.100 120.292 121.300 0.152 0.000 3.064 333 W HA 0.525 5.185 4.660 0.000 0.000 0.328 333 W C -1.762 174.850 176.519 0.155 0.000 1.210 333 W CA -0.857 56.569 57.345 0.136 0.000 1.178 333 W CB 0.873 30.489 29.460 0.259 0.000 1.416 333 W HN 0.543 nan 8.180 nan 0.000 0.568 334 R N 0.917 121.740 120.500 0.537 0.000 2.771 334 R HA 0.765 5.105 4.340 0.000 0.000 0.274 334 R C -1.395 175.126 176.300 0.368 0.000 0.987 334 R CA -1.091 55.197 56.100 0.314 0.000 0.908 334 R CB 2.875 33.241 30.300 0.109 0.000 1.213 334 R HN 0.261 nan 8.270 nan 0.000 0.468 335 V N 1.398 121.414 119.914 0.171 0.000 2.841 335 V HA 0.252 4.372 4.120 0.000 0.000 0.310 335 V C -0.551 175.475 176.094 -0.113 0.000 1.090 335 V CA -0.904 61.425 62.300 0.048 0.000 0.930 335 V CB 2.096 33.928 31.823 0.014 0.000 1.014 335 V HN 0.650 nan 8.190 nan 0.000 0.425 336 Q N 2.292 122.028 119.800 -0.106 0.000 2.286 336 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 336 Q C -1.438 174.433 176.000 -0.215 0.000 0.941 336 Q CA 0.021 55.715 55.803 -0.180 0.000 0.912 336 Q CB 1.851 30.511 28.738 -0.130 0.000 1.192 336 Q HN 0.634 nan 8.270 nan 0.000 0.410 337 V N 4.615 124.336 119.914 -0.322 0.000 2.876 337 V HA 0.486 4.606 4.120 0.000 0.000 0.312 337 V C -1.345 174.580 176.094 -0.282 0.000 1.085 337 V CA -0.788 61.360 62.300 -0.254 0.000 0.945 337 V CB 2.405 34.083 31.823 -0.241 0.000 1.017 337 V HN 0.926 nan 8.190 nan 0.000 0.428 338 N N 3.931 122.555 118.700 -0.127 0.000 2.476 338 N HA 0.461 5.201 4.740 0.000 0.000 0.257 338 N C -1.064 174.459 175.510 0.023 0.000 0.970 338 N CA -0.218 52.781 53.050 -0.087 0.000 0.938 338 N CB 1.797 40.256 38.487 -0.046 0.000 1.144 338 N HN 0.782 nan 8.380 nan 0.000 0.500 339 S N 1.080 116.830 115.700 0.084 0.000 2.521 339 S HA 0.357 4.827 4.470 0.000 0.000 0.295 339 S C -0.746 173.944 174.600 0.151 0.000 1.098 339 S CA -0.982 57.333 58.200 0.193 0.000 0.999 339 S CB 2.043 65.462 63.200 0.365 0.000 1.034 339 S HN 0.226 nan 8.310 nan 0.000 0.483 340 D N 1.723 122.183 120.400 0.100 0.000 2.399 340 D HA 0.385 5.025 4.640 0.000 0.000 0.241 340 D C -0.214 176.012 176.300 -0.123 0.000 1.133 340 D CA 0.265 54.220 54.000 -0.076 0.000 0.890 340 D CB 0.574 41.334 40.800 -0.068 0.000 1.201 340 D HN 0.580 nan 8.370 nan 0.000 0.432 341 I N 1.955 122.308 120.570 -0.361 0.000 2.436 341 I HA 0.299 4.469 4.170 0.000 0.000 0.289 341 I C -0.842 174.941 176.117 -0.557 0.000 1.010 341 I CA -0.755 60.376 61.300 -0.282 0.000 1.098 341 I CB 1.115 39.009 38.000 -0.176 0.000 1.266 341 I HN 0.077 nan 8.210 nan 0.000 0.434 342 F N 6.446 126.404 119.950 0.012 0.000 2.493 342 F HA 0.545 5.072 4.527 -0.000 0.000 0.329 342 F C 0.003 175.793 175.800 -0.017 0.000 1.126 342 F CA -0.583 57.402 58.000 -0.025 0.000 0.937 342 F CB 1.503 40.571 39.000 0.112 0.000 1.146 342 F HN 0.141 nan 8.300 nan 0.000 0.442 343 I N 4.511 125.075 120.570 -0.010 0.000 2.330 343 I HA 0.483 4.653 4.170 0.000 0.000 0.289 343 I C -0.979 175.128 176.117 -0.016 0.000 1.001 343 I CA -0.795 60.473 61.300 -0.052 0.000 1.193 343 I CB 1.339 39.258 38.000 -0.135 0.000 1.345 343 I HN 0.223 nan 8.210 nan 0.000 0.461 344 V N 5.926 125.881 119.914 0.069 0.000 2.525 344 V HA 0.327 4.448 4.120 0.000 0.000 0.299 344 V C -0.060 175.998 176.094 -0.059 0.000 1.034 344 V CA -0.527 61.815 62.300 0.070 0.000 0.863 344 V CB 1.391 33.358 31.823 0.241 0.000 0.999 344 V HN 0.849 nan 8.190 nan 0.000 0.423 345 D N 2.875 123.022 120.400 -0.421 0.000 3.417 345 D HA -0.243 4.397 4.640 0.000 0.000 0.163 345 D C 0.518 176.551 176.300 -0.444 0.000 1.070 345 D CA 1.622 55.139 54.000 -0.805 0.000 1.047 345 D CB -0.194 40.481 40.800 -0.208 0.000 0.514 345 D HN 0.699 nan 8.370 nan 0.000 0.532 346 D N 0.223 120.509 120.400 -0.192 0.000 2.370 346 D HA 0.094 4.734 4.640 0.000 0.000 0.230 346 D C -0.175 175.888 176.300 -0.395 0.000 1.143 346 D CA 0.304 54.177 54.000 -0.210 0.000 0.834 346 D CB -0.136 40.551 40.800 -0.188 0.000 0.944 346 D HN 0.225 nan 8.370 nan 0.000 0.504 347 Y N 0.092 120.288 120.300 -0.175 0.000 2.468 347 Y HA 0.457 5.007 4.550 0.000 0.000 0.342 347 Y C 0.177 175.809 175.900 -0.447 0.000 1.021 347 Y CA -1.007 56.909 58.100 -0.306 0.000 1.079 347 Y CB 2.154 40.424 38.460 -0.316 0.000 1.226 347 Y HN -0.201 nan 8.280 nan 0.000 0.460 348 I N 2.873 123.156 120.570 -0.479 0.000 2.493 348 I HA 0.411 4.582 4.170 0.000 0.000 0.298 348 I C -1.130 174.585 176.117 -0.670 0.000 0.998 348 I CA -0.608 60.363 61.300 -0.547 0.000 1.137 348 I CB 0.894 38.531 38.000 -0.604 0.000 1.310 348 I HN 0.620 nan 8.210 nan 0.000 0.445 349 H N 7.671 126.693 119.070 -0.079 0.000 2.589 349 H HA 0.427 4.983 4.556 0.001 0.000 0.335 349 H C -1.140 174.240 175.328 0.086 0.000 1.019 349 H CA -0.518 55.557 56.048 0.045 0.000 1.213 349 H CB 1.956 31.813 29.762 0.159 0.000 1.472 349 H HN 0.405 nan 8.280 nan 0.000 0.508 350 I N 2.871 123.577 120.570 0.225 0.000 2.354 350 I HA 0.102 4.272 4.170 0.000 0.000 0.286 350 I C 0.029 176.332 176.117 0.311 0.000 1.007 350 I CA -0.111 61.339 61.300 0.250 0.000 1.167 350 I CB 0.735 38.910 38.000 0.290 0.000 1.320 350 I HN 0.524 nan 8.210 nan 0.000 0.458 351 C N 7.479 126.967 119.300 0.313 0.000 2.183 351 C HA 0.371 4.831 4.460 0.000 0.000 0.409 351 C C 0.659 175.823 174.990 0.289 0.000 1.022 351 C CA -0.932 58.270 59.018 0.306 0.000 1.367 351 C CB -1.707 26.241 27.740 0.348 0.000 1.650 351 C HN 0.543 nan 8.230 nan 0.000 0.499 352 L N 5.862 127.269 121.223 0.307 0.000 2.416 352 L HA 0.264 4.604 4.340 0.000 0.000 0.272 352 L C -1.556 175.487 176.870 0.287 0.000 1.161 352 L CA -0.882 54.148 54.840 0.317 0.000 0.845 352 L CB 0.470 42.746 42.059 0.360 0.000 1.119 352 L HN 0.315 nan 8.230 nan 0.000 0.464 353 P HA 0.206 nan 4.420 nan 0.000 0.278 353 P C -0.823 176.659 177.300 0.304 0.000 1.266 353 P CA -0.644 62.597 63.100 0.235 0.000 0.807 353 P CB 0.890 32.699 31.700 0.180 0.000 1.094 354 A N 1.111 124.061 122.820 0.216 0.000 2.520 354 A HA 0.453 4.773 4.320 0.000 0.000 0.235 354 A C -0.057 177.679 177.584 0.254 0.000 1.065 354 A CA 0.367 52.509 52.037 0.175 0.000 0.764 354 A CB -1.026 18.033 19.000 0.098 0.000 1.002 354 A HN 0.562 nan 8.150 nan 0.000 0.502 355 F N -0.736 119.290 119.950 0.126 0.000 2.668 355 F HA 0.651 5.178 4.527 0.000 0.000 0.309 355 F C -1.165 174.677 175.800 0.069 0.000 1.117 355 F CA -1.419 56.616 58.000 0.058 0.000 0.951 355 F CB 1.340 40.346 39.000 0.010 0.000 1.323 355 F HN 0.396 nan 8.300 nan 0.000 0.451 356 D N 0.996 121.482 120.400 0.143 0.000 2.217 356 D HA 0.557 5.197 4.640 0.000 0.000 0.243 356 D C -0.106 176.107 176.300 -0.145 0.000 1.054 356 D CA -0.130 53.848 54.000 -0.038 0.000 0.838 356 D CB 2.070 42.795 40.800 -0.125 0.000 1.162 356 D HN 0.966 nan 8.370 nan 0.000 0.472 357 G N 0.520 109.113 108.800 -0.345 0.000 3.262 357 G HA2 0.630 4.590 3.960 0.000 0.000 0.229 357 G HA3 0.630 4.590 3.960 0.000 0.000 0.229 357 G C -0.801 173.311 174.900 -1.313 0.000 1.280 357 G CA -0.464 43.960 45.100 -1.127 0.000 0.951 357 G HN 0.321 nan 8.290 nan 0.000 0.589 358 F N -0.436 118.608 119.950 -1.510 0.000 2.809 358 F HA 0.575 5.102 4.527 0.000 0.000 0.347 358 F C 1.198 176.843 175.800 -0.259 0.000 1.306 358 F CA -0.628 56.910 58.000 -0.771 0.000 1.084 358 F CB 0.159 38.704 39.000 -0.759 0.000 1.761 358 F HN 0.191 nan 8.300 nan 0.000 0.485 359 S N 1.353 117.170 115.700 0.195 0.000 2.549 359 S HA 0.376 4.846 4.470 0.000 0.000 0.286 359 S C -0.362 174.523 174.600 0.475 0.000 1.314 359 S CA -0.383 57.912 58.200 0.159 0.000 1.062 359 S CB -0.391 62.758 63.200 -0.086 0.000 0.865 359 S HN 0.398 nan 8.310 nan 0.000 0.498 360 I N 0.141 121.016 120.570 0.508 0.000 2.750 360 I HA 0.922 5.092 4.170 0.000 0.000 0.308 360 I C 0.032 176.358 176.117 0.348 0.000 1.016 360 I CA -1.280 60.176 61.300 0.260 0.000 1.098 360 I CB 1.646 39.624 38.000 -0.036 0.000 1.279 360 I HN 0.559 nan 8.210 nan 0.000 0.454 361 A N 2.780 125.851 122.820 0.418 0.000 2.242 361 A HA 0.273 4.593 4.320 0.000 0.000 0.304 361 A C 0.681 178.400 177.584 0.224 0.000 1.100 361 A CA 0.072 52.281 52.037 0.286 0.000 0.860 361 A CB 0.601 19.751 19.000 0.251 0.000 1.168 361 A HN 0.941 nan 8.150 nan 0.000 0.503 362 D N -0.562 119.928 120.400 0.150 0.000 2.116 362 D HA 0.032 4.672 4.640 0.000 0.000 0.193 362 D C 0.827 177.191 176.300 0.106 0.000 0.998 362 D CA 2.119 56.183 54.000 0.106 0.000 0.836 362 D CB -0.088 40.761 40.800 0.081 0.000 0.951 362 D HN 0.695 nan 8.370 nan 0.000 0.449 363 G N -2.048 106.819 108.800 0.111 0.000 2.542 363 G HA2 0.640 4.600 3.960 0.000 0.000 0.311 363 G HA3 0.640 4.600 3.960 0.000 0.000 0.311 363 G C -0.453 174.503 174.900 0.093 0.000 1.298 363 G CA -0.198 44.953 45.100 0.085 0.000 0.973 363 G HN 0.419 nan 8.290 nan 0.000 0.487 364 G N 0.085 108.918 108.800 0.054 0.000 2.550 364 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 364 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 364 G C -2.071 172.721 174.900 -0.179 0.000 1.402 364 G CA -0.715 44.320 45.100 -0.108 0.000 0.784 364 G HN 0.477 nan 8.290 nan 0.000 0.482 365 D N -0.098 120.067 120.400 -0.391 0.000 2.362 365 D HA 0.512 5.152 4.640 0.000 0.000 0.247 365 D C -0.935 175.195 176.300 -0.283 0.000 1.050 365 D CA -0.317 53.519 54.000 -0.272 0.000 0.839 365 D CB 2.818 43.470 40.800 -0.247 0.000 1.283 365 D HN 0.244 nan 8.370 nan 0.000 0.477 366 L N 1.368 122.530 121.223 -0.101 0.000 2.287 366 L HA 0.364 4.704 4.340 0.000 0.000 0.287 366 L C -0.703 176.088 176.870 -0.132 0.000 1.022 366 L CA -0.107 54.678 54.840 -0.091 0.000 0.814 366 L CB 1.430 43.501 42.059 0.019 0.000 1.217 366 L HN 0.159 nan 8.230 nan 0.000 0.420 367 S N 5.377 120.966 115.700 -0.185 0.000 2.478 367 S HA 0.658 5.128 4.470 0.000 0.000 0.312 367 S C -0.923 173.546 174.600 -0.218 0.000 1.094 367 S CA -0.476 57.605 58.200 -0.198 0.000 1.081 367 S CB 1.221 64.296 63.200 -0.207 0.000 1.007 367 S HN 0.326 nan 8.310 nan 0.000 0.475 368 L N 3.915 124.937 121.223 -0.335 0.000 2.255 368 L HA 0.424 4.764 4.340 0.000 0.000 0.289 368 L C 0.319 176.724 176.870 -0.775 0.000 1.046 368 L CA -0.442 54.044 54.840 -0.591 0.000 0.816 368 L CB 0.217 41.649 42.059 -1.045 0.000 1.197 368 L HN 0.506 nan 8.230 nan 0.000 0.427 369 N N 2.615 121.108 118.700 -0.346 0.000 2.482 369 N HA 0.120 4.861 4.740 0.000 0.000 0.242 369 N C 0.167 175.608 175.510 -0.116 0.000 1.100 369 N CA -0.040 52.885 53.050 -0.208 0.000 0.946 369 N CB 0.199 38.682 38.487 -0.007 0.000 1.227 369 N HN 0.296 nan 8.380 nan 0.000 0.508 370 F N 2.150 122.017 119.950 -0.139 0.000 2.797 370 F HA 0.130 4.657 4.527 0.000 0.000 0.302 370 F C 1.904 177.722 175.800 0.029 0.000 1.130 370 F CA -0.161 57.752 58.000 -0.145 0.000 1.387 370 F CB -0.139 38.744 39.000 -0.195 0.000 1.107 370 F HN 0.322 nan 8.300 nan 0.000 0.577 371 V N -1.011 118.999 119.914 0.160 0.000 2.490 371 V HA -0.171 3.949 4.120 0.000 0.000 0.250 371 V C 1.274 177.456 176.094 0.146 0.000 1.061 371 V CA 1.865 64.232 62.300 0.113 0.000 1.064 371 V CB -0.425 31.417 31.823 0.032 0.000 0.670 371 V HN 0.365 nan 8.190 nan 0.000 0.461 372 T N -2.180 112.498 114.554 0.207 0.000 2.916 372 T HA 0.568 4.918 4.350 0.000 0.000 0.292 372 T C 0.539 175.442 174.700 0.338 0.000 1.055 372 T CA 0.485 62.705 62.100 0.199 0.000 1.009 372 T CB 1.697 70.635 68.868 0.117 0.000 1.118 372 T HN 0.606 nan 8.240 nan 0.000 0.497 373 G N 1.857 110.802 108.800 0.242 0.000 2.218 373 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 373 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 373 G C 0.024 175.118 174.900 0.324 0.000 0.994 373 G CA -0.036 45.188 45.100 0.208 0.000 0.637 373 G HN 0.806 nan 8.290 nan 0.000 0.505 374 L N 1.496 122.951 121.223 0.387 0.000 2.410 374 L HA 0.423 4.763 4.340 0.000 0.000 0.273 374 L C 0.679 177.626 176.870 0.129 0.000 1.152 374 L CA -0.911 54.090 54.840 0.269 0.000 0.855 374 L CB 0.673 42.827 42.059 0.159 0.000 1.129 374 L HN 0.045 nan 8.230 nan 0.000 0.463 375 L N 6.285 127.558 121.223 0.084 0.000 2.367 375 L HA 0.262 4.602 4.340 0.000 0.000 0.275 375 L C -1.877 175.002 176.870 0.015 0.000 1.129 375 L CA -1.399 53.463 54.840 0.036 0.000 0.839 375 L CB -0.019 42.049 42.059 0.015 0.000 1.133 375 L HN 0.326 nan 8.230 nan 0.000 0.453 376 P HA 0.058 nan 4.420 nan 0.000 0.265 376 P C -2.004 175.290 177.300 -0.010 0.000 1.187 376 P CA -0.604 62.497 63.100 0.003 0.000 0.766 376 P CB -0.122 31.582 31.700 0.005 0.000 0.820 377 P HA 0.135 nan 4.420 nan 0.000 0.262 377 P C 0.088 177.374 177.300 -0.025 0.000 1.304 377 P CA 0.163 63.252 63.100 -0.018 0.000 0.859 377 P CB 0.448 32.135 31.700 -0.022 0.000 1.310 378 L N 0.872 122.076 121.223 -0.032 0.000 2.490 378 L HA 0.132 4.472 4.340 0.000 0.000 0.274 378 L C 0.516 177.374 176.870 -0.020 0.000 1.201 378 L CA 0.424 55.237 54.840 -0.045 0.000 0.869 378 L CB 0.249 42.269 42.059 -0.065 0.000 1.123 378 L HN -0.032 nan 8.230 nan 0.000 0.484 379 L N 2.233 123.441 121.223 -0.025 0.000 2.301 379 L HA 0.346 4.686 4.340 0.000 0.000 0.264 379 L C 1.440 178.322 176.870 0.020 0.000 1.016 379 L CA -0.695 54.150 54.840 0.008 0.000 0.821 379 L CB 1.775 43.840 42.059 0.010 0.000 1.346 379 L HN 0.550 nan 8.230 nan 0.000 0.429 380 T N 0.645 115.247 114.554 0.079 0.000 2.685 380 T HA -0.193 4.157 4.350 0.000 0.000 0.268 380 T C 1.654 176.478 174.700 0.206 0.000 1.034 380 T CA 2.007 64.204 62.100 0.161 0.000 1.149 380 T CB -0.313 68.668 68.868 0.188 0.000 0.860 380 T HN 0.933 nan 8.240 nan 0.000 0.449 381 G N 1.212 110.094 108.800 0.136 0.000 2.470 381 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 381 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 381 G C 1.236 176.091 174.900 -0.075 0.000 1.121 381 G CA 0.669 45.814 45.100 0.075 0.000 0.766 381 G HN 0.404 nan 8.290 nan 0.000 0.553 382 D N 0.238 120.593 120.400 -0.076 0.000 2.310 382 D HA -0.080 4.560 4.640 0.000 0.000 0.212 382 D C 2.600 178.767 176.300 -0.222 0.000 0.965 382 D CA 1.527 55.443 54.000 -0.141 0.000 0.879 382 D CB -0.014 40.710 40.800 -0.127 0.000 0.921 382 D HN 0.519 nan 8.370 nan 0.000 0.510 383 T N -2.353 112.068 114.554 -0.221 0.000 3.086 383 T HA 0.062 4.412 4.350 0.000 0.000 0.250 383 T C 0.665 175.059 174.700 -0.510 0.000 1.074 383 T CA -0.446 61.496 62.100 -0.264 0.000 0.988 383 T CB 0.332 69.026 68.868 -0.290 0.000 0.988 383 T HN -0.004 nan 8.240 nan 0.000 0.530 384 E N 2.909 122.563 120.200 -0.909 0.000 2.376 384 E HA 0.210 4.560 4.350 0.000 0.000 0.266 384 E C -2.514 173.548 176.600 -0.897 0.000 1.009 384 E CA -2.191 53.227 56.400 -1.637 0.000 0.902 384 E CB 0.579 29.505 29.700 -1.289 0.000 0.972 384 E HN 0.187 nan 8.360 nan 0.000 0.439 385 P HA 0.003 nan 4.420 nan 0.000 0.272 385 P C -0.379 176.341 177.300 -0.967 0.000 1.230 385 P CA 0.074 62.610 63.100 -0.940 0.000 0.788 385 P CB 0.884 31.579 31.700 -1.674 0.000 0.949 386 A N 1.883 124.177 122.820 -0.878 0.000 2.067 386 A HA -0.136 4.184 4.320 0.000 0.000 0.219 386 A C 1.337 178.425 177.584 -0.827 0.000 1.158 386 A CA 1.317 52.892 52.037 -0.770 0.000 0.661 386 A CB -1.450 17.310 19.000 -0.400 0.000 0.801 386 A HN 0.659 nan 8.150 nan 0.000 0.452 387 F N -2.268 117.418 119.950 -0.440 0.000 2.731 387 F HA 0.271 4.798 4.527 0.000 0.000 0.304 387 F C 0.995 176.685 175.800 -0.183 0.000 1.133 387 F CA -0.480 57.353 58.000 -0.277 0.000 1.380 387 F CB -1.016 37.897 39.000 -0.145 0.000 1.079 387 F HN 0.297 nan 8.300 nan 0.000 0.550 388 H N 1.216 120.170 119.070 -0.193 0.000 1.452 388 H HA -0.308 4.248 4.556 0.000 0.000 0.090 388 H C 0.881 176.271 175.328 0.103 0.000 0.670 388 H CA 1.783 57.767 56.048 -0.108 0.000 1.901 388 H CB -1.621 28.109 29.762 -0.053 0.000 2.257 388 H HN 0.493 nan 8.280 nan 0.000 0.961 389 N N 3.077 121.973 118.700 0.326 0.000 2.275 389 N HA 0.061 4.802 4.740 0.000 0.000 0.236 389 N C -0.415 175.236 175.510 0.236 0.000 1.154 389 N CA 0.030 53.260 53.050 0.300 0.000 0.866 389 N CB 0.235 38.871 38.487 0.247 0.000 1.093 389 N HN 0.270 nan 8.380 nan 0.000 0.515 390 D N 0.697 121.254 120.400 0.262 0.000 2.423 390 D HA 0.020 4.660 4.640 0.000 0.000 0.238 390 D C -0.387 175.981 176.300 0.113 0.000 1.142 390 D CA 0.008 54.105 54.000 0.162 0.000 0.884 390 D CB 1.504 42.385 40.800 0.134 0.000 1.199 390 D HN -0.127 nan 8.370 nan 0.000 0.438 391 V N 4.000 123.945 119.914 0.051 0.000 2.432 391 V HA 0.330 4.450 4.120 0.000 0.000 0.271 391 V C 0.616 176.687 176.094 -0.038 0.000 1.046 391 V CA -0.320 62.002 62.300 0.035 0.000 0.945 391 V CB 0.879 32.731 31.823 0.049 0.000 0.992 391 V HN 0.426 nan 8.190 nan 0.000 0.471 392 V N 2.550 122.426 119.914 -0.064 0.000 3.156 392 V HA 0.738 4.858 4.120 0.000 0.000 0.310 392 V C -0.141 175.921 176.094 -0.052 0.000 1.234 392 V CA -0.674 61.530 62.300 -0.159 0.000 1.065 392 V CB 2.344 33.880 31.823 -0.478 0.000 1.088 392 V HN 0.610 nan 8.190 nan 0.000 0.451 393 T N 1.132 115.590 114.554 -0.159 0.000 3.630 393 T HA 0.341 4.691 4.350 0.000 0.000 0.238 393 T C -0.926 173.683 174.700 -0.152 0.000 1.195 393 T CA 0.151 62.022 62.100 -0.383 0.000 1.433 393 T CB -0.735 67.727 68.868 -0.677 0.000 0.940 393 T HN 0.691 nan 8.240 nan 0.000 0.641 394 Y N 1.368 121.655 120.300 -0.021 0.000 2.313 394 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 394 Y C 1.080 177.100 175.900 0.200 0.000 1.071 394 Y CA 0.344 58.478 58.100 0.057 0.000 1.169 394 Y CB 0.755 39.249 38.460 0.056 0.000 1.192 394 Y HN 0.614 nan 8.280 nan 0.000 0.487 395 G N 3.878 112.372 108.800 -0.510 0.000 2.246 395 G HA2 -0.166 3.794 3.960 0.000 0.000 0.273 395 G HA3 -0.166 3.794 3.960 0.000 0.000 0.273 395 G C 0.006 174.949 174.900 0.071 0.000 1.055 395 G CA 0.017 44.986 45.100 -0.219 0.000 0.851 395 G HN 1.149 nan 8.290 nan 0.000 0.500 396 A N -0.287 122.568 122.820 0.059 0.000 2.477 396 A HA 0.643 4.963 4.320 0.000 0.000 0.246 396 A C 0.591 178.260 177.584 0.141 0.000 1.078 396 A CA 1.145 53.299 52.037 0.195 0.000 0.770 396 A CB 0.305 19.362 19.000 0.095 0.000 1.011 396 A HN 1.517 nan 8.150 nan 0.000 0.494 397 Q N 0.431 120.347 119.800 0.193 0.000 2.648 397 Q HA 0.642 4.982 4.340 0.000 0.000 0.300 397 Q C -1.133 174.950 176.000 0.139 0.000 0.954 397 Q CA -0.977 54.908 55.803 0.136 0.000 0.757 397 Q CB 1.083 29.897 28.738 0.127 0.000 1.482 397 Q HN 0.400 nan 8.270 nan 0.000 0.437 398 T N 1.366 115.979 114.554 0.099 0.000 2.799 398 T HA 0.542 4.892 4.350 0.000 0.000 0.286 398 T C -0.509 174.235 174.700 0.074 0.000 0.973 398 T CA -0.567 61.582 62.100 0.081 0.000 1.035 398 T CB 1.068 69.968 68.868 0.054 0.000 0.932 398 T HN 0.523 nan 8.240 nan 0.000 0.469 399 V N 0.376 120.326 119.914 0.061 0.000 2.531 399 V HA 0.935 5.055 4.120 0.000 0.000 0.301 399 V C -0.286 175.801 176.094 -0.011 0.000 1.034 399 V CA -1.426 60.902 62.300 0.047 0.000 0.865 399 V CB 1.269 33.144 31.823 0.087 0.000 0.995 399 V HN 0.988 nan 8.190 nan 0.000 0.424 400 A N 6.391 129.208 122.820 -0.005 0.000 2.252 400 A HA 0.864 5.184 4.320 0.000 0.000 0.309 400 A C -0.359 177.216 177.584 -0.016 0.000 1.285 400 A CA -0.511 51.527 52.037 0.003 0.000 0.900 400 A CB 0.078 19.101 19.000 0.038 0.000 1.157 400 A HN 0.919 nan 8.150 nan 0.000 0.536 401 I N 2.442 122.910 120.570 -0.170 0.000 2.404 401 I HA 0.428 4.599 4.170 0.000 0.000 0.293 401 I C 0.881 176.710 176.117 -0.480 0.000 0.992 401 I CA -0.573 60.479 61.300 -0.412 0.000 1.149 401 I CB 2.153 39.669 38.000 -0.806 0.000 1.315 401 I HN 0.676 nan 8.210 nan 0.000 0.446 402 G N 7.402 115.813 108.800 -0.649 0.000 2.338 402 G HA2 0.563 4.523 3.960 0.000 0.000 0.295 402 G HA3 0.563 4.523 3.960 0.000 0.000 0.295 402 G C -0.510 173.973 174.900 -0.695 0.000 1.132 402 G CA -0.407 44.020 45.100 -1.121 0.000 0.922 402 G HN 0.440 nan 8.290 nan 0.000 0.427 403 L N 2.859 123.706 121.223 -0.627 0.000 2.282 403 L HA 0.661 5.002 4.340 0.000 0.000 0.288 403 L C 0.485 177.176 176.870 -0.299 0.000 1.033 403 L CA -0.568 53.958 54.840 -0.522 0.000 0.807 403 L CB 1.610 43.258 42.059 -0.685 0.000 1.209 403 L HN 0.677 nan 8.230 nan 0.000 0.423 404 S N 0.659 116.263 115.700 -0.160 0.000 2.705 404 S HA 0.492 4.963 4.470 0.000 0.000 0.280 404 S C -0.249 174.351 174.600 0.001 0.000 1.174 404 S CA -0.657 57.495 58.200 -0.080 0.000 0.823 404 S CB 2.033 65.168 63.200 -0.110 0.000 1.162 404 S HN 0.350 nan 8.310 nan 0.000 0.487 405 S N -0.247 115.449 115.700 -0.008 0.000 2.741 405 S HA 0.598 5.068 4.470 0.000 0.000 0.247 405 S C 0.998 175.591 174.600 -0.012 0.000 1.050 405 S CA -0.001 58.200 58.200 0.001 0.000 1.025 405 S CB 0.126 63.331 63.200 0.008 0.000 0.897 405 S HN 1.749 nan 8.310 nan 0.000 0.508 406 G N 0.625 109.410 108.800 -0.025 0.000 2.284 406 G HA2 -0.119 3.841 3.960 0.000 0.000 0.201 406 G HA3 -0.119 3.841 3.960 0.000 0.000 0.201 406 G C 0.423 175.308 174.900 -0.026 0.000 0.998 406 G CA -0.203 44.882 45.100 -0.026 0.000 0.651 406 G HN 0.747 nan 8.290 nan 0.000 0.489 407 G N -0.351 108.434 108.800 -0.026 0.000 2.782 407 G HA2 0.522 4.482 3.960 0.000 0.000 0.201 407 G HA3 0.522 4.482 3.960 0.000 0.000 0.201 407 G C 0.061 174.943 174.900 -0.030 0.000 1.374 407 G CA 0.528 45.615 45.100 -0.022 0.000 1.039 407 G HN 0.584 nan 8.290 nan 0.000 0.576 408 T N 2.844 117.385 114.554 -0.021 0.000 2.817 408 T HA 0.350 4.701 4.350 0.000 0.000 0.295 408 T C -2.060 172.611 174.700 -0.049 0.000 0.958 408 T CA -0.262 61.828 62.100 -0.016 0.000 1.157 408 T CB 0.891 69.761 68.868 0.002 0.000 0.898 408 T HN 0.158 nan 8.240 nan 0.000 0.536 409 P HA 0.148 nan 4.420 nan 0.000 0.269 409 P C -0.459 176.713 177.300 -0.213 0.000 1.209 409 P CA -0.419 62.538 63.100 -0.239 0.000 0.776 409 P CB 0.488 31.924 31.700 -0.440 0.000 0.876 410 Q N 1.972 121.611 119.800 -0.269 0.000 2.325 410 Q HA 0.268 4.608 4.340 0.000 0.000 0.262 410 Q C -1.239 174.573 176.000 -0.312 0.000 0.968 410 Q CA -0.652 55.048 55.803 -0.172 0.000 0.877 410 Q CB 0.424 29.099 28.738 -0.105 0.000 1.253 410 Q HN 0.365 nan 8.270 nan 0.000 0.448 411 Y N 3.434 123.669 120.300 -0.108 0.000 2.365 411 Y HA 0.216 4.767 4.550 0.000 0.000 0.340 411 Y C 0.164 175.991 175.900 -0.122 0.000 1.016 411 Y CA -0.356 57.666 58.100 -0.129 0.000 1.196 411 Y CB 0.770 39.166 38.460 -0.106 0.000 1.167 411 Y HN 0.434 nan 8.280 nan 0.000 0.509 412 M N 2.046 121.599 119.600 -0.077 0.000 2.238 412 M HA 0.277 4.758 4.480 0.000 0.000 0.350 412 M C -0.176 176.092 176.300 -0.054 0.000 1.138 412 M CA -0.728 54.526 55.300 -0.076 0.000 1.040 412 M CB 1.433 33.951 32.600 -0.138 0.000 1.639 412 M HN 0.417 nan 8.290 nan 0.000 0.451 413 S N 3.702 119.388 115.700 -0.022 0.000 2.416 413 S HA 0.284 4.755 4.470 0.000 0.000 0.302 413 S C 0.260 174.853 174.600 -0.012 0.000 1.120 413 S CA -0.487 57.707 58.200 -0.010 0.000 1.067 413 S CB 0.165 63.370 63.200 0.007 0.000 1.057 413 S HN 0.404 nan 8.310 nan 0.000 0.518 414 K N 2.178 122.561 120.400 -0.029 0.000 2.168 414 K HA 0.375 4.695 4.320 0.000 0.000 0.239 414 K C -0.299 176.327 176.600 0.042 0.000 0.999 414 K CA -0.989 55.291 56.287 -0.012 0.000 0.900 414 K CB 0.631 33.088 32.500 -0.071 0.000 1.111 414 K HN 0.258 nan 8.250 nan 0.000 0.452 415 N N 1.794 120.541 118.700 0.079 0.000 2.446 415 N HA 0.302 5.042 4.740 0.000 0.000 0.265 415 N C -1.718 173.865 175.510 0.123 0.000 0.975 415 N CA -0.443 52.708 53.050 0.168 0.000 0.928 415 N CB 0.657 39.315 38.487 0.285 0.000 1.160 415 N HN 0.479 nan 8.380 nan 0.000 0.495 416 L N 4.090 125.418 121.223 0.175 0.000 2.346 416 L HA 0.836 5.176 4.340 0.000 0.000 0.276 416 L C -1.531 175.511 176.870 0.286 0.000 1.006 416 L CA -0.708 54.198 54.840 0.111 0.000 0.817 416 L CB 0.835 42.994 42.059 0.167 0.000 1.272 416 L HN 0.699 nan 8.230 nan 0.000 0.421 417 W N 3.295 124.681 121.300 0.143 0.000 3.118 417 W HA 0.651 5.311 4.660 0.000 0.000 0.328 417 W C -2.001 174.616 176.519 0.163 0.000 1.239 417 W CA -1.230 56.198 57.345 0.139 0.000 1.176 417 W CB 0.395 29.910 29.460 0.091 0.000 1.433 417 W HN 0.199 nan 8.180 nan 0.000 0.562 418 V N 2.490 122.701 119.914 0.495 0.000 2.479 418 V HA 0.030 4.151 4.120 0.000 0.000 0.281 418 V C 0.665 177.019 176.094 0.433 0.000 1.031 418 V CA 0.604 63.138 62.300 0.389 0.000 1.038 418 V CB 0.860 32.941 31.823 0.430 0.000 0.981 418 V HN 0.910 nan 8.190 nan 0.000 0.478 419 E N 3.584 123.959 120.200 0.291 0.000 2.207 419 E HA 0.176 4.526 4.350 0.000 0.000 0.197 419 E C 0.620 177.329 176.600 0.181 0.000 0.914 419 E CA 0.128 56.700 56.400 0.287 0.000 0.914 419 E CB 0.629 30.458 29.700 0.215 0.000 0.893 419 E HN 0.744 nan 8.360 nan 0.000 0.479 420 Q N -0.541 119.355 119.800 0.159 0.000 2.438 420 Q HA 0.206 4.546 4.340 0.000 0.000 0.272 420 Q C -2.260 173.850 176.000 0.184 0.000 0.994 420 Q CA -0.616 55.294 55.803 0.178 0.000 0.887 420 Q CB 1.365 30.171 28.738 0.114 0.000 1.432 420 Q HN 0.213 nan 8.270 nan 0.000 0.392 421 W N 3.351 124.667 121.300 0.026 0.000 2.529 421 W HA 0.537 5.198 4.660 0.000 0.000 0.321 421 W C -1.048 175.472 176.519 0.002 0.000 1.047 421 W CA -0.192 57.141 57.345 -0.021 0.000 1.216 421 W CB 1.578 30.991 29.460 -0.077 0.000 1.357 421 W HN 0.564 nan 8.180 nan 0.000 0.489 422 Q N 4.911 124.458 119.800 -0.421 0.000 2.275 422 Q HA 0.202 4.542 4.340 0.000 0.000 0.258 422 Q C -0.612 174.986 176.000 -0.671 0.000 0.960 422 Q CA -0.239 55.351 55.803 -0.356 0.000 0.801 422 Q CB 1.115 29.753 28.738 -0.167 0.000 1.302 422 Q HN 0.568 nan 8.270 nan 0.000 0.433 423 D N 3.997 124.024 120.400 -0.622 0.000 2.686 423 D HA -0.235 4.405 4.640 0.000 0.000 0.235 423 D C 0.585 176.507 176.300 -0.630 0.000 1.160 423 D CA 1.894 55.609 54.000 -0.474 0.000 0.645 423 D CB -0.999 39.664 40.800 -0.229 0.000 1.039 423 D HN 1.167 nan 8.370 nan 0.000 0.423 424 G N -2.098 105.949 108.800 -1.256 0.000 2.176 424 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 424 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 424 G C 0.316 174.863 174.900 -0.587 0.000 0.979 424 G CA 0.218 44.931 45.100 -0.646 0.000 0.641 424 G HN 0.572 nan 8.290 nan 0.000 0.530 425 V N 1.337 120.757 119.914 -0.823 0.000 2.384 425 V HA 0.660 4.780 4.120 0.000 0.000 0.287 425 V C 0.183 175.952 176.094 -0.540 0.000 1.020 425 V CA -0.800 61.169 62.300 -0.551 0.000 0.850 425 V CB 1.616 33.211 31.823 -0.381 0.000 0.987 425 V HN 0.399 nan 8.190 nan 0.000 0.436 426 L N 6.228 127.238 121.223 -0.355 0.000 2.260 426 L HA 0.510 4.850 4.340 0.000 0.000 0.289 426 L C 0.206 177.004 176.870 -0.120 0.000 1.057 426 L CA 0.166 54.955 54.840 -0.084 0.000 0.811 426 L CB 0.738 42.897 42.059 0.167 0.000 1.184 426 L HN 0.648 nan 8.230 nan 0.000 0.429 427 R N 5.526 125.989 120.500 -0.061 0.000 2.229 427 R HA 0.579 4.919 4.340 0.000 0.000 0.328 427 R C -1.416 174.875 176.300 -0.015 0.000 1.009 427 R CA -0.557 55.503 56.100 -0.066 0.000 0.864 427 R CB 0.596 30.852 30.300 -0.074 0.000 1.085 427 R HN 0.716 nan 8.270 nan 0.000 0.453 428 L N 3.835 125.035 121.223 -0.038 0.000 2.317 428 L HA 0.540 4.881 4.340 0.000 0.000 0.281 428 L C 0.054 176.826 176.870 -0.163 0.000 1.024 428 L CA -1.123 53.695 54.840 -0.037 0.000 0.810 428 L CB 1.601 43.686 42.059 0.044 0.000 1.240 428 L HN 0.464 nan 8.230 nan 0.000 0.427 429 R N 1.708 121.960 120.500 -0.414 0.000 2.349 429 R HA 0.587 4.927 4.340 0.000 0.000 0.299 429 R C -1.377 174.591 176.300 -0.554 0.000 1.027 429 R CA -0.301 55.421 56.100 -0.629 0.000 0.958 429 R CB 1.275 30.861 30.300 -1.190 0.000 1.047 429 R HN 0.406 nan 8.270 nan 0.000 0.468 430 V N 5.642 125.404 119.914 -0.253 0.000 2.409 430 V HA 0.423 4.543 4.120 0.000 0.000 0.290 430 V C -0.683 175.381 176.094 -0.050 0.000 1.017 430 V CA -0.573 61.684 62.300 -0.072 0.000 0.841 430 V CB 1.031 32.998 31.823 0.241 0.000 1.003 430 V HN 0.976 nan 8.190 nan 0.000 0.426 431 E N 3.488 123.636 120.200 -0.086 0.000 2.445 431 E HA 0.816 5.167 4.350 0.000 0.000 0.279 431 E C -0.079 176.553 176.600 0.053 0.000 1.018 431 E CA -0.487 55.913 56.400 0.001 0.000 0.816 431 E CB 2.300 32.002 29.700 0.004 0.000 1.356 431 E HN 1.247 nan 8.360 nan 0.000 0.462 432 G N -0.894 107.946 108.800 0.067 0.000 2.756 432 G HA2 0.245 4.205 3.960 0.000 0.000 0.678 432 G HA3 0.245 4.205 3.960 0.000 0.000 0.678 432 G C 0.746 175.669 174.900 0.039 0.000 1.349 432 G CA 0.440 45.582 45.100 0.070 0.000 0.847 432 G HN 1.901 nan 8.290 nan 0.000 0.548 433 G N -1.274 107.547 108.800 0.035 0.000 2.179 433 G HA2 0.437 4.397 3.960 0.000 0.000 0.260 433 G HA3 0.437 4.397 3.960 0.000 0.000 0.260 433 G C 1.691 176.594 174.900 0.005 0.000 0.977 433 G CA 0.797 45.906 45.100 0.015 0.000 0.641 433 G HN 3.314 nan 8.290 nan 0.000 0.533 434 G N -1.576 107.233 108.800 0.015 0.000 2.750 434 G HA2 0.326 4.286 3.960 0.000 0.000 0.228 434 G HA3 0.326 4.286 3.960 0.000 0.000 0.228 434 G C -0.052 174.850 174.900 0.003 0.000 1.367 434 G CA 0.872 45.981 45.100 0.014 0.000 0.871 434 G HN 2.070 nan 8.290 nan 0.000 0.560 435 S N -1.771 113.936 115.700 0.011 0.000 2.643 435 S HA 0.804 5.274 4.470 0.000 0.000 0.270 435 S C -0.544 174.071 174.600 0.025 0.000 1.166 435 S CA 0.121 58.329 58.200 0.013 0.000 0.815 435 S CB 1.222 64.462 63.200 0.065 0.000 1.139 435 S HN 1.815 nan 8.310 nan 0.000 0.472 436 I N -1.022 119.577 120.570 0.047 0.000 3.174 436 I HA 0.616 4.786 4.170 0.000 0.000 0.313 436 I C -0.311 175.899 176.117 0.155 0.000 1.155 436 I CA -0.926 60.412 61.300 0.064 0.000 0.977 436 I CB 1.638 39.648 38.000 0.017 0.000 1.248 436 I HN 0.393 nan 8.210 nan 0.000 0.453 437 T N 3.211 117.822 114.554 0.096 0.000 2.888 437 T HA 0.302 4.652 4.350 0.000 0.000 0.301 437 T C -0.454 174.321 174.700 0.125 0.000 1.001 437 T CA 0.346 62.492 62.100 0.076 0.000 1.147 437 T CB -0.502 68.381 68.868 0.026 0.000 0.931 437 T HN 0.835 nan 8.240 nan 0.000 0.541 438 H N -0.337 118.724 119.070 -0.015 0.000 3.014 438 H HA 0.434 4.990 4.556 0.000 0.000 0.337 438 H C 0.020 175.343 175.328 -0.008 0.000 1.320 438 H CA -0.696 55.334 56.048 -0.030 0.000 1.128 438 H CB 0.797 30.520 29.762 -0.065 0.000 1.862 438 H HN 0.503 nan 8.280 nan 0.000 0.536 439 S N 0.837 116.549 115.700 0.020 0.000 2.549 439 S HA 0.237 4.707 4.470 0.000 0.000 0.225 439 S C -0.075 174.564 174.600 0.065 0.000 1.039 439 S CA -0.363 57.837 58.200 -0.001 0.000 0.942 439 S CB 0.208 63.418 63.200 0.016 0.000 0.881 439 S HN 0.604 nan 8.310 nan 0.000 0.503 440 N N 1.610 120.369 118.700 0.097 0.000 2.229 440 N HA 0.467 5.207 4.740 0.000 0.000 0.298 440 N C -1.706 173.784 175.510 -0.033 0.000 1.114 440 N CA -0.245 52.785 53.050 -0.034 0.000 0.776 440 N CB 2.422 40.843 38.487 -0.109 0.000 1.501 440 N HN 0.389 nan 8.380 nan 0.000 0.474 441 S N 0.496 116.113 115.700 -0.140 0.000 2.502 441 S HA 0.378 4.848 4.470 0.000 0.000 0.304 441 S C -0.625 173.878 174.600 -0.162 0.000 1.097 441 S CA -0.862 57.219 58.200 -0.199 0.000 1.045 441 S CB 2.564 65.706 63.200 -0.096 0.000 1.019 441 S HN 0.328 nan 8.310 nan 0.000 0.481 442 K N 2.702 122.940 120.400 -0.269 0.000 2.334 442 K HA 0.265 4.585 4.320 0.000 0.000 0.265 442 K C -1.768 174.704 176.600 -0.214 0.000 1.039 442 K CA -0.365 55.815 56.287 -0.179 0.000 0.920 442 K CB 0.347 32.744 32.500 -0.172 0.000 1.160 442 K HN 0.773 nan 8.250 nan 0.000 0.451 443 W N 5.520 126.554 121.300 -0.444 0.000 2.376 443 W HA 0.320 4.980 4.660 0.000 0.000 0.322 443 W C -1.720 174.605 176.519 -0.324 0.000 1.160 443 W CA -1.807 55.234 57.345 -0.506 0.000 1.218 443 W CB 0.585 29.359 29.460 -1.144 0.000 1.205 443 W HN 0.446 nan 8.180 nan 0.000 0.559 444 P HA 0.297 nan 4.420 nan 0.000 0.278 444 P C -0.665 176.718 177.300 0.138 0.000 1.266 444 P CA -0.463 62.685 63.100 0.080 0.000 0.807 444 P CB 0.679 32.424 31.700 0.076 0.000 1.094 445 A N 2.244 125.147 122.820 0.139 0.000 2.540 445 A HA 0.363 4.683 4.320 0.000 0.000 0.239 445 A C 0.294 177.996 177.584 0.196 0.000 1.061 445 A CA 0.418 52.564 52.037 0.182 0.000 0.758 445 A CB -0.832 18.255 19.000 0.146 0.000 0.991 445 A HN 0.498 nan 8.150 nan 0.000 0.502 446 M N 2.244 121.993 119.600 0.248 0.000 2.213 446 M HA 0.255 4.736 4.480 0.000 0.000 0.286 446 M C -0.764 175.690 176.300 0.257 0.000 1.008 446 M CA -0.155 55.295 55.300 0.251 0.000 0.937 446 M CB 2.486 35.270 32.600 0.306 0.000 1.600 446 M HN 0.576 nan 8.290 nan 0.000 0.450 447 T N 2.829 117.520 114.554 0.228 0.000 2.743 447 T HA 0.441 4.791 4.350 0.000 0.000 0.293 447 T C -0.185 174.682 174.700 0.278 0.000 0.945 447 T CA -0.420 61.828 62.100 0.246 0.000 1.030 447 T CB 0.819 69.807 68.868 0.200 0.000 0.912 447 T HN 0.379 nan 8.240 nan 0.000 0.483 448 V N 4.219 124.323 119.914 0.316 0.000 2.350 448 V HA 0.468 4.588 4.120 0.000 0.000 0.276 448 V C 0.089 176.398 176.094 0.358 0.000 1.028 448 V CA -0.449 62.069 62.300 0.363 0.000 0.860 448 V CB 1.261 33.318 31.823 0.390 0.000 0.990 448 V HN 0.946 nan 8.190 nan 0.000 0.453 449 S N 4.585 120.526 115.700 0.401 0.000 2.542 449 S HA 0.932 5.402 4.470 0.000 0.000 0.293 449 S C -1.187 173.702 174.600 0.481 0.000 1.089 449 S CA -0.662 57.700 58.200 0.270 0.000 0.961 449 S CB 1.844 65.242 63.200 0.329 0.000 1.062 449 S HN 0.774 nan 8.310 nan 0.000 0.483 450 Y N -1.165 119.244 120.300 0.180 0.000 2.662 450 Y HA 0.598 5.148 4.550 0.001 0.000 0.334 450 Y C -3.412 172.420 175.900 -0.114 0.000 1.185 450 Y CA -2.544 55.564 58.100 0.014 0.000 1.074 450 Y CB 0.063 38.448 38.460 -0.126 0.000 1.330 450 Y HN 0.356 nan 8.280 nan 0.000 0.458 451 P HA 0.125 nan 4.420 nan 0.000 0.268 451 P C -0.848 176.276 177.300 -0.293 0.000 1.204 451 P CA 0.055 62.966 63.100 -0.316 0.000 0.768 451 P CB 1.114 32.639 31.700 -0.292 0.000 0.842 452 R N 2.269 122.594 120.500 -0.291 0.000 2.474 452 R HA 0.379 4.719 4.340 0.000 0.000 0.295 452 R C 0.106 176.285 176.300 -0.201 0.000 0.980 452 R CA -0.571 55.370 56.100 -0.264 0.000 0.934 452 R CB 0.837 30.993 30.300 -0.240 0.000 1.101 452 R HN 0.566 nan 8.270 nan 0.000 0.469 453 S N 3.621 119.139 115.700 -0.303 0.000 2.549 453 S HA 0.062 4.533 4.470 0.000 0.000 0.283 453 S C 0.431 174.975 174.600 -0.092 0.000 1.320 453 S CA -0.522 57.488 58.200 -0.317 0.000 1.058 453 S CB 0.270 63.252 63.200 -0.364 0.000 0.882 453 S HN 0.659 nan 8.310 nan 0.000 0.498 454 F N -0.658 119.241 119.950 -0.084 0.000 2.746 454 F HA 0.375 4.902 4.527 0.000 0.000 0.320 454 F C 0.522 176.322 175.800 0.001 0.000 1.097 454 F CA -0.443 57.545 58.000 -0.019 0.000 1.195 454 F CB -1.238 37.773 39.000 0.017 0.000 1.056 454 F HN 0.627 nan 8.300 nan 0.000 0.562 455 T N 0.000 114.310 114.554 -0.407 0.000 3.816 455 T HA 0.000 4.350 4.350 0.000 0.000 0.228 455 T CA 0.000 61.955 62.100 -0.242 0.000 1.349 455 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658