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 2iwn_1_A DATA FIRST_RESID 371 DATA SEQUENCE SMSETFDVEL TKNVQGLGIT IAGYIGDXXX XPSGIFVKSI TKSSAVEHDG DATA SEQUENCE RIQIGDQIIA VDGTNLQGFT NQQAVEVLRH TGQTVLLTLM RRGETSV 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 371 S HA 0.000 nan 4.470 nan 0.000 0.327 371 S C 0.000 174.610 174.600 0.016 0.000 1.055 371 S CA 0.000 58.209 58.200 0.014 0.000 1.107 371 S CB 0.000 63.209 63.200 0.015 0.000 0.593 372 M N 3.058 122.671 119.600 0.021 0.000 2.365 372 M HA 0.634 5.105 4.480 -0.015 0.000 0.288 372 M C -1.760 174.560 176.300 0.034 0.000 1.152 372 M CA -0.142 55.173 55.300 0.024 0.000 0.948 372 M CB 1.760 34.372 32.600 0.020 0.000 1.729 372 M HN 1.007 nan 8.290 nan 0.000 0.487 373 S N 2.509 118.232 115.700 0.038 0.000 2.596 373 S HA 0.684 5.145 4.470 -0.015 0.000 0.270 373 S C -1.463 173.175 174.600 0.063 0.000 1.155 373 S CA -0.867 57.365 58.200 0.054 0.000 0.827 373 S CB 2.551 65.783 63.200 0.053 0.000 1.130 373 S HN 0.781 nan 8.310 nan 0.000 0.467 374 E N 0.294 120.551 120.200 0.095 0.000 2.187 374 E HA 0.582 4.923 4.350 -0.015 0.000 0.268 374 E C -1.299 175.412 176.600 0.185 0.000 0.896 374 E CA -0.534 55.944 56.400 0.130 0.000 0.766 374 E CB 1.750 31.531 29.700 0.135 0.000 1.142 374 E HN 0.682 nan 8.360 nan 0.000 0.408 375 T N 4.816 119.467 114.554 0.161 0.000 2.807 375 T HA 0.580 4.921 4.350 -0.015 0.000 0.279 375 T C -1.000 173.824 174.700 0.207 0.000 0.993 375 T CA -0.511 61.654 62.100 0.108 0.000 0.970 375 T CB 0.282 69.162 68.868 0.020 0.000 0.950 375 T HN 0.427 nan 8.240 nan 0.000 0.441 376 F N 0.375 120.320 119.950 -0.009 0.000 2.668 376 F HA 0.789 5.307 4.527 -0.015 0.000 0.309 376 F C -1.390 174.404 175.800 -0.010 0.000 1.117 376 F CA -1.391 56.605 58.000 -0.007 0.000 0.951 376 F CB 1.235 40.233 39.000 -0.002 0.000 1.323 376 F HN 0.467 nan 8.300 nan 0.000 0.451 377 D N 0.251 120.705 120.400 0.090 0.000 2.423 377 D HA 0.690 5.321 4.640 -0.015 0.000 0.235 377 D C -1.406 174.964 176.300 0.115 0.000 1.011 377 D CA -0.976 53.018 54.000 -0.010 0.000 0.963 377 D CB 2.243 43.029 40.800 -0.025 0.000 1.349 377 D HN 0.577 nan 8.370 nan 0.000 0.508 378 V N 0.156 120.103 119.914 0.055 0.000 2.567 378 V HA 0.335 4.446 4.120 -0.015 0.000 0.298 378 V C -0.793 175.327 176.094 0.044 0.000 1.047 378 V CA -0.845 61.511 62.300 0.092 0.000 0.880 378 V CB 1.339 33.241 31.823 0.132 0.000 1.009 378 V HN 0.638 nan 8.190 nan 0.000 0.429 379 E N 4.486 124.713 120.200 0.044 0.000 2.194 379 E HA 0.672 5.012 4.350 -0.015 0.000 0.284 379 E C -1.282 175.337 176.600 0.033 0.000 1.035 379 E CA 0.044 56.461 56.400 0.029 0.000 0.836 379 E CB 0.938 30.653 29.700 0.025 0.000 1.070 379 E HN 0.607 nan 8.360 nan 0.000 0.401 380 L N 3.291 124.528 121.223 0.024 0.000 2.370 380 L HA 0.555 4.886 4.340 -0.015 0.000 0.266 380 L C -0.503 176.375 176.870 0.013 0.000 1.002 380 L CA -0.841 54.014 54.840 0.025 0.000 0.818 380 L CB 2.593 44.669 42.059 0.028 0.000 1.325 380 L HN 0.440 nan 8.230 nan 0.000 0.418 381 T N 1.392 115.951 114.554 0.007 0.000 2.786 381 T HA 0.352 4.693 4.350 -0.015 0.000 0.283 381 T C -0.297 174.400 174.700 -0.005 0.000 0.992 381 T CA -0.798 61.301 62.100 -0.001 0.000 0.954 381 T CB 1.274 70.138 68.868 -0.007 0.000 0.934 381 T HN 0.365 nan 8.240 nan 0.000 0.440 382 K N 3.093 123.491 120.400 -0.004 0.000 2.319 382 K HA 0.239 4.549 4.320 -0.015 0.000 0.265 382 K C 0.756 177.349 176.600 -0.012 0.000 1.000 382 K CA -0.486 55.798 56.287 -0.005 0.000 0.943 382 K CB 0.393 32.891 32.500 -0.004 0.000 0.950 382 K HN 0.651 nan 8.250 nan 0.000 0.485 383 N N -0.772 117.920 118.700 -0.012 0.000 3.124 383 N HA 0.041 4.772 4.740 -0.015 0.000 0.350 383 N C 0.980 176.483 175.510 -0.010 0.000 1.411 383 N CA -0.330 52.711 53.050 -0.015 0.000 0.729 383 N CB -0.535 37.939 38.487 -0.023 0.000 1.379 383 N HN 0.217 nan 8.380 nan 0.000 0.599 384 V N -2.968 116.940 119.914 -0.010 0.000 2.453 384 V HA -0.197 3.914 4.120 -0.015 0.000 0.252 384 V C 1.484 177.575 176.094 -0.005 0.000 1.068 384 V CA 1.958 64.253 62.300 -0.007 0.000 1.070 384 V CB -1.554 30.265 31.823 -0.006 0.000 0.664 384 V HN 0.543 nan 8.190 nan 0.000 0.461 385 Q N 0.419 120.217 119.800 -0.004 0.000 2.322 385 Q HA 0.456 4.787 4.340 -0.015 0.000 0.203 385 Q C 1.410 177.410 176.000 -0.000 0.000 0.923 385 Q CA 0.773 56.575 55.803 -0.000 0.000 0.949 385 Q CB -0.446 28.295 28.738 0.004 0.000 1.039 385 Q HN 1.402 nan 8.270 nan 0.000 0.496 386 G N 0.798 109.596 108.800 -0.003 0.000 2.528 386 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.262 386 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.262 386 G C 0.631 175.532 174.900 0.002 0.000 1.200 386 G CA 0.146 45.244 45.100 -0.003 0.000 0.951 386 G HN 0.406 nan 8.290 nan 0.000 0.566 387 L N 1.312 122.538 121.223 0.005 0.000 2.131 387 L HA 0.363 4.694 4.340 -0.015 0.000 0.206 387 L C 2.384 179.266 176.870 0.020 0.000 1.087 387 L CA 1.411 56.259 54.840 0.013 0.000 0.767 387 L CB -0.553 41.514 42.059 0.013 0.000 0.917 387 L HN 2.231 nan 8.230 nan 0.000 0.441 388 G N 1.214 110.024 108.800 0.017 0.000 2.164 388 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.212 388 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.212 388 G C -0.020 174.896 174.900 0.026 0.000 1.031 388 G CA 0.138 45.251 45.100 0.022 0.000 0.730 388 G HN 0.391 nan 8.290 nan 0.000 0.501 389 I N -2.469 118.115 120.570 0.024 0.000 2.608 389 I HA 0.815 4.976 4.170 -0.015 0.000 0.295 389 I C -0.166 175.966 176.117 0.025 0.000 1.049 389 I CA -1.133 60.184 61.300 0.029 0.000 1.063 389 I CB 2.331 40.350 38.000 0.033 0.000 1.248 389 I HN -0.062 nan 8.210 nan 0.000 0.424 390 T N 6.495 121.067 114.554 0.030 0.000 2.795 390 T HA 0.691 5.032 4.350 -0.015 0.000 0.282 390 T C -0.305 174.421 174.700 0.043 0.000 0.980 390 T CA -0.271 61.847 62.100 0.031 0.000 1.012 390 T CB 1.173 70.059 68.868 0.029 0.000 0.936 390 T HN 0.586 nan 8.240 nan 0.000 0.457 391 I N 0.624 121.218 120.570 0.042 0.000 2.608 391 I HA 0.992 5.152 4.170 -0.015 0.000 0.295 391 I C -0.623 175.533 176.117 0.065 0.000 1.049 391 I CA -1.196 60.137 61.300 0.055 0.000 1.063 391 I CB 1.835 39.854 38.000 0.031 0.000 1.248 391 I HN 0.693 nan 8.210 nan 0.000 0.424 392 A N 3.099 125.981 122.820 0.103 0.000 2.594 392 A HA 0.992 5.303 4.320 -0.015 0.000 0.295 392 A C -0.620 177.070 177.584 0.177 0.000 1.071 392 A CA -0.140 51.962 52.037 0.109 0.000 0.685 392 A CB 1.374 20.429 19.000 0.093 0.000 1.285 392 A HN 1.431 nan 8.150 nan 0.000 0.405 393 G N -0.802 108.088 108.800 0.150 0.000 2.672 393 G HA2 0.543 4.494 3.960 -0.015 0.000 0.292 393 G HA3 0.543 4.494 3.960 -0.015 0.000 0.292 393 G C -1.240 173.761 174.900 0.167 0.000 1.375 393 G CA -0.634 44.593 45.100 0.211 0.000 0.890 393 G HN 1.279 nan 8.290 nan 0.000 0.476 394 Y N 1.232 121.591 120.300 0.099 0.000 2.620 394 Y HA 0.451 4.991 4.550 -0.017 0.000 0.330 394 Y C 0.542 176.475 175.900 0.055 0.000 1.186 394 Y CA -0.052 58.086 58.100 0.063 0.000 1.467 394 Y CB 0.280 38.773 38.460 0.055 0.000 1.262 394 Y HN 0.541 nan 8.280 nan 0.000 0.550 395 I N 3.562 123.640 120.570 -0.820 0.000 2.785 395 I HA 1.047 5.208 4.170 -0.015 0.000 0.302 395 I C -0.033 175.493 176.117 -0.984 0.000 1.069 395 I CA -0.628 60.268 61.300 -0.673 0.000 1.045 395 I CB 2.216 40.053 38.000 -0.271 0.000 1.236 395 I HN 0.873 nan 8.210 nan 0.000 0.429 396 G N 1.885 110.393 108.800 -0.486 0.000 2.362 396 G HA2 0.402 4.353 3.960 -0.015 0.000 0.288 396 G HA3 0.402 4.353 3.960 -0.015 0.000 0.288 396 G C -1.368 173.547 174.900 0.026 0.000 1.305 396 G CA -0.203 44.768 45.100 -0.215 0.000 0.910 396 G HN 1.031 nan 8.290 nan 0.000 0.518 403 S N -1.121 114.651 115.700 0.119 0.000 3.848 403 S HA 0.930 5.391 4.470 -0.015 0.000 0.266 403 S C 0.326 175.073 174.600 0.245 0.000 1.050 403 S CA -0.032 58.266 58.200 0.163 0.000 1.322 403 S CB 0.826 64.103 63.200 0.129 0.000 1.264 403 S HN 1.788 nan 8.310 nan 0.000 0.751 404 G N 0.230 109.130 108.800 0.167 0.000 2.570 404 G HA2 0.223 4.174 3.960 -0.015 0.000 0.686 404 G HA3 0.223 4.174 3.960 -0.015 0.000 0.686 404 G C -0.977 173.901 174.900 -0.036 0.000 1.257 404 G CA -0.571 44.517 45.100 -0.021 0.000 0.846 404 G HN 1.652 nan 8.290 nan 0.000 0.627 405 I N -2.224 118.157 120.570 -0.315 0.000 2.441 405 I HA 0.918 5.079 4.170 -0.015 0.000 0.295 405 I C -0.751 175.083 176.117 -0.471 0.000 0.994 405 I CA -1.235 59.961 61.300 -0.174 0.000 1.144 405 I CB 1.670 39.634 38.000 -0.060 0.000 1.314 405 I HN 0.352 nan 8.210 nan 0.000 0.445 406 F N 3.516 123.479 119.950 0.022 0.000 2.588 406 F HA 0.538 5.058 4.527 -0.013 0.000 0.314 406 F C -0.106 175.706 175.800 0.020 0.000 1.069 406 F CA -1.135 56.876 58.000 0.019 0.000 0.931 406 F CB 2.075 41.090 39.000 0.025 0.000 1.260 406 F HN 0.163 nan 8.300 nan 0.000 0.465 407 V N 3.638 123.669 119.914 0.194 0.000 2.485 407 V HA 0.067 4.178 4.120 -0.015 0.000 0.287 407 V C 0.755 176.926 176.094 0.128 0.000 1.022 407 V CA -0.022 62.354 62.300 0.127 0.000 1.067 407 V CB 0.614 32.498 31.823 0.103 0.000 0.967 407 V HN 0.700 nan 8.190 nan 0.000 0.479 408 K N 2.692 123.148 120.400 0.094 0.000 2.287 408 K HA 0.207 4.518 4.320 -0.015 0.000 0.199 408 K C 0.647 177.278 176.600 0.053 0.000 1.061 408 K CA 0.732 57.062 56.287 0.072 0.000 0.976 408 K CB 0.632 33.170 32.500 0.063 0.000 0.898 408 K HN 0.814 nan 8.250 nan 0.000 0.492 409 S N -0.300 115.430 115.700 0.050 0.000 2.587 409 S HA 0.615 5.076 4.470 -0.015 0.000 0.269 409 S C -0.958 173.666 174.600 0.040 0.000 1.154 409 S CA -1.004 57.220 58.200 0.040 0.000 0.824 409 S CB 1.426 64.645 63.200 0.031 0.000 1.118 409 S HN 0.028 nan 8.310 nan 0.000 0.462 410 I N 1.616 122.208 120.570 0.036 0.000 2.499 410 I HA 0.366 4.527 4.170 -0.015 0.000 0.288 410 I C -0.266 175.869 176.117 0.031 0.000 1.048 410 I CA -0.513 60.809 61.300 0.037 0.000 1.062 410 I CB 2.457 40.482 38.000 0.042 0.000 1.238 410 I HN 0.682 nan 8.210 nan 0.000 0.426 411 T N 3.666 118.238 114.554 0.029 0.000 2.907 411 T HA 0.042 4.383 4.350 -0.015 0.000 0.298 411 T C 0.183 174.899 174.700 0.028 0.000 1.017 411 T CA -0.321 61.794 62.100 0.025 0.000 1.118 411 T CB 0.945 69.826 68.868 0.021 0.000 0.948 411 T HN 0.430 nan 8.240 nan 0.000 0.531 412 K N 2.471 122.885 120.400 0.024 0.000 2.448 412 K HA 0.083 4.394 4.320 -0.015 0.000 0.278 412 K C 0.823 177.441 176.600 0.031 0.000 1.009 412 K CA 0.574 56.877 56.287 0.026 0.000 0.995 412 K CB -0.698 31.814 32.500 0.020 0.000 0.917 412 K HN 0.895 nan 8.250 nan 0.000 0.481 413 S N 0.290 116.015 115.700 0.041 0.000 3.382 413 S HA -0.197 4.264 4.470 -0.015 0.000 0.293 413 S C 0.320 174.953 174.600 0.054 0.000 1.262 413 S CA 1.093 59.324 58.200 0.053 0.000 0.969 413 S CB -2.513 60.710 63.200 0.038 0.000 1.136 413 S HN 1.290 nan 8.310 nan 0.000 0.635 414 S N 0.900 116.632 115.700 0.053 0.000 2.645 414 S HA 0.799 5.260 4.470 -0.015 0.000 0.266 414 S C 1.601 176.241 174.600 0.067 0.000 1.258 414 S CA -0.276 57.952 58.200 0.045 0.000 0.990 414 S CB 1.407 64.630 63.200 0.039 0.000 0.967 414 S HN 0.854 nan 8.310 nan 0.000 0.556 415 A N 0.953 123.799 122.820 0.042 0.000 1.908 415 A HA -0.033 4.278 4.320 -0.015 0.000 0.218 415 A C 2.154 179.790 177.584 0.087 0.000 1.181 415 A CA 1.843 53.909 52.037 0.048 0.000 0.627 415 A CB -1.403 17.608 19.000 0.018 0.000 0.818 415 A HN 0.782 nan 8.150 nan 0.000 0.445 416 V N -0.185 119.771 119.914 0.069 0.000 2.358 416 V HA -0.255 3.856 4.120 -0.015 0.000 0.246 416 V C 2.529 178.672 176.094 0.080 0.000 1.047 416 V CA 2.281 64.625 62.300 0.074 0.000 1.035 416 V CB -0.650 31.209 31.823 0.060 0.000 0.658 416 V HN 0.759 nan 8.190 nan 0.000 0.452 417 E N -0.657 119.589 120.200 0.076 0.000 2.077 417 E HA -0.289 4.052 4.350 -0.015 0.000 0.193 417 E C 2.323 178.965 176.600 0.070 0.000 0.989 417 E CA 1.354 57.791 56.400 0.063 0.000 0.800 417 E CB -0.228 29.505 29.700 0.055 0.000 0.746 417 E HN 0.718 nan 8.360 nan 0.000 0.452 418 H N 0.523 119.602 119.070 0.015 0.000 2.352 418 H HA -0.163 4.383 4.556 -0.016 0.000 0.299 418 H C 1.785 177.121 175.328 0.013 0.000 1.097 418 H CA 2.104 58.159 56.048 0.012 0.000 1.311 418 H CB -0.077 29.692 29.762 0.011 0.000 1.377 418 H HN 0.294 nan 8.280 nan 0.000 0.504 419 D N -1.176 119.321 120.400 0.161 0.000 2.117 419 D HA -0.085 4.546 4.640 -0.015 0.000 0.197 419 D C 1.688 178.000 176.300 0.020 0.000 0.987 419 D CA 2.589 56.651 54.000 0.102 0.000 0.829 419 D CB -0.272 40.593 40.800 0.110 0.000 0.961 419 D HN 0.643 nan 8.370 nan 0.000 0.460 420 G N -0.494 108.316 108.800 0.018 0.000 2.225 420 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.254 420 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.254 420 G C 1.355 176.248 174.900 -0.011 0.000 0.988 420 G CA 0.481 45.574 45.100 -0.012 0.000 0.625 420 G HN 0.373 nan 8.290 nan 0.000 0.527 421 R N -0.172 120.333 120.500 0.009 0.000 2.075 421 R HA 0.303 4.634 4.340 -0.015 0.000 0.226 421 R C 1.387 177.704 176.300 0.029 0.000 1.114 421 R CA 0.681 56.756 56.100 -0.041 0.000 0.972 421 R CB -0.005 30.280 30.300 -0.026 0.000 0.869 421 R HN 0.482 nan 8.270 nan 0.000 0.437 422 I N 1.754 122.422 120.570 0.164 0.000 2.634 422 I HA -0.030 4.131 4.170 -0.015 0.000 0.284 422 I C 0.098 176.297 176.117 0.137 0.000 1.124 422 I CA 0.551 61.993 61.300 0.236 0.000 1.417 422 I CB 0.848 38.961 38.000 0.189 0.000 1.396 422 I HN 0.149 nan 8.210 nan 0.000 0.571 423 Q N 4.897 124.790 119.800 0.155 0.000 2.423 423 Q HA 0.541 4.872 4.340 -0.015 0.000 0.278 423 Q C -0.836 175.229 176.000 0.108 0.000 1.097 423 Q CA -1.044 54.820 55.803 0.102 0.000 0.809 423 Q CB 2.904 31.690 28.738 0.080 0.000 1.391 423 Q HN 0.476 nan 8.270 nan 0.000 0.428 424 I N 1.227 121.845 120.570 0.081 0.000 2.775 424 I HA -0.044 4.117 4.170 -0.015 0.000 0.290 424 I C 1.229 177.403 176.117 0.096 0.000 1.203 424 I CA 1.598 62.947 61.300 0.082 0.000 1.433 424 I CB 0.051 38.084 38.000 0.055 0.000 1.354 424 I HN 1.064 nan 8.210 nan 0.000 0.579 425 G N 3.902 112.779 108.800 0.129 0.000 2.213 425 G HA2 -0.212 3.738 3.960 -0.015 0.000 0.236 425 G HA3 -0.212 3.738 3.960 -0.015 0.000 0.236 425 G C -0.028 175.037 174.900 0.274 0.000 0.991 425 G CA -0.406 44.785 45.100 0.151 0.000 0.629 425 G HN 0.602 nan 8.290 nan 0.000 0.517 426 D N 1.055 121.592 120.400 0.229 0.000 2.424 426 D HA 0.381 5.012 4.640 -0.015 0.000 0.244 426 D C 0.616 177.008 176.300 0.153 0.000 1.134 426 D CA 0.312 54.432 54.000 0.200 0.000 0.881 426 D CB 0.888 41.788 40.800 0.166 0.000 1.191 426 D HN 0.514 nan 8.370 nan 0.000 0.445 427 Q N 1.854 121.660 119.800 0.009 0.000 2.267 427 Q HA 0.309 4.640 4.340 -0.015 0.000 0.255 427 Q C -0.431 175.389 176.000 -0.301 0.000 0.923 427 Q CA -0.577 54.984 55.803 -0.403 0.000 0.925 427 Q CB 0.777 29.202 28.738 -0.521 0.000 1.195 427 Q HN 0.452 nan 8.270 nan 0.000 0.417 428 I N 6.649 127.031 120.570 -0.314 0.000 2.337 428 I HA 0.054 4.215 4.170 -0.015 0.000 0.291 428 I C 1.003 176.973 176.117 -0.245 0.000 1.046 428 I CA 0.069 61.228 61.300 -0.234 0.000 1.324 428 I CB 0.528 38.430 38.000 -0.163 0.000 1.409 428 I HN 0.732 nan 8.210 nan 0.000 0.494 429 I N 3.064 123.497 120.570 -0.228 0.000 4.070 429 I HA 0.574 4.735 4.170 -0.015 0.000 0.328 429 I C 0.640 176.632 176.117 -0.208 0.000 1.298 429 I CA -0.022 61.148 61.300 -0.216 0.000 1.173 429 I CB 0.520 38.407 38.000 -0.189 0.000 1.051 429 I HN 0.473 nan 8.210 nan 0.000 0.409 430 A N 0.696 123.405 122.820 -0.185 0.000 2.574 430 A HA 0.793 5.104 4.320 -0.015 0.000 0.297 430 A C -1.301 176.210 177.584 -0.121 0.000 1.062 430 A CA -0.462 51.478 52.037 -0.162 0.000 0.686 430 A CB 1.979 20.895 19.000 -0.141 0.000 1.285 430 A HN -0.029 nan 8.150 nan 0.000 0.403 431 V N 1.990 121.850 119.914 -0.090 0.000 2.569 431 V HA 0.445 4.556 4.120 -0.015 0.000 0.301 431 V C -0.741 175.335 176.094 -0.030 0.000 1.044 431 V CA -0.406 61.864 62.300 -0.050 0.000 0.874 431 V CB 1.518 33.327 31.823 -0.022 0.000 1.002 431 V HN 1.005 nan 8.190 nan 0.000 0.424 432 D N 4.105 124.490 120.400 -0.024 0.000 2.708 432 D HA -0.193 4.438 4.640 -0.015 0.000 0.236 432 D C 1.325 177.618 176.300 -0.012 0.000 1.146 432 D CA 1.886 55.879 54.000 -0.011 0.000 0.662 432 D CB -1.038 39.764 40.800 0.004 0.000 1.059 432 D HN 1.523 nan 8.370 nan 0.000 0.428 433 G N -1.483 107.301 108.800 -0.026 0.000 2.179 433 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.260 433 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.260 433 G C 0.452 175.332 174.900 -0.033 0.000 0.977 433 G CA 0.524 45.608 45.100 -0.027 0.000 0.641 433 G HN 0.516 nan 8.290 nan 0.000 0.533 434 T N 1.375 115.905 114.554 -0.040 0.000 2.753 434 T HA 0.468 4.809 4.350 -0.015 0.000 0.297 434 T C 0.122 174.724 174.700 -0.163 0.000 0.981 434 T CA -0.304 61.764 62.100 -0.054 0.000 0.956 434 T CB 1.196 70.075 68.868 0.019 0.000 0.936 434 T HN 0.418 nan 8.240 nan 0.000 0.463 435 N N 3.304 121.878 118.700 -0.211 0.000 2.475 435 N HA 0.117 4.848 4.740 -0.015 0.000 0.267 435 N C 0.607 175.737 175.510 -0.633 0.000 1.169 435 N CA -0.283 52.586 53.050 -0.303 0.000 0.947 435 N CB 0.438 38.799 38.487 -0.210 0.000 1.061 435 N HN 0.546 nan 8.380 nan 0.000 0.466 436 L N 2.429 123.291 121.223 -0.601 0.000 2.585 436 L HA 0.130 4.460 4.340 -0.015 0.000 0.226 436 L C 1.686 178.225 176.870 -0.552 0.000 1.113 436 L CA 0.113 54.444 54.840 -0.849 0.000 0.876 436 L CB -0.091 41.727 42.059 -0.402 0.000 1.072 436 L HN 0.586 nan 8.230 nan 0.000 0.468 437 Q N 0.500 120.090 119.800 -0.350 0.000 2.291 437 Q HA -0.071 4.260 4.340 -0.015 0.000 0.205 437 Q C 2.028 177.981 176.000 -0.078 0.000 0.970 437 Q CA 1.233 56.933 55.803 -0.172 0.000 0.876 437 Q CB -0.052 28.608 28.738 -0.130 0.000 0.935 437 Q HN 0.551 nan 8.270 nan 0.000 0.455 438 G N -0.717 108.044 108.800 -0.066 0.000 3.042 438 G HA2 0.043 3.994 3.960 -0.015 0.000 0.212 438 G HA3 0.043 3.994 3.960 -0.015 0.000 0.212 438 G C 0.018 175.091 174.900 0.289 0.000 1.166 438 G CA -0.243 44.916 45.100 0.098 0.000 0.767 438 G HN 0.020 nan 8.290 nan 0.000 0.546 439 F N 1.725 121.669 119.950 -0.010 0.000 2.370 439 F HA 0.383 4.910 4.527 0.001 0.000 0.324 439 F C 1.417 177.219 175.800 0.004 0.000 1.116 439 F CA -1.785 56.212 58.000 -0.006 0.000 1.123 439 F CB 0.661 39.653 39.000 -0.014 0.000 1.238 439 F HN -0.069 nan 8.300 nan 0.000 0.536 440 T N -0.908 113.742 114.554 0.160 0.000 2.856 440 T HA 0.075 4.415 4.350 -0.015 0.000 0.306 440 T C 1.094 175.866 174.700 0.119 0.000 1.062 440 T CA -0.664 61.499 62.100 0.104 0.000 1.083 440 T CB 0.516 69.410 68.868 0.043 0.000 0.984 440 T HN 0.404 nan 8.240 nan 0.000 0.542 441 N N 1.380 120.140 118.700 0.100 0.000 2.120 441 N HA -0.146 4.585 4.740 -0.015 0.000 0.188 441 N C 2.219 177.770 175.510 0.068 0.000 1.024 441 N CA 1.572 54.676 53.050 0.090 0.000 0.852 441 N CB -0.378 38.168 38.487 0.099 0.000 1.003 441 N HN 0.844 nan 8.380 nan 0.000 0.424 442 Q N 1.064 120.889 119.800 0.042 0.000 2.119 442 Q HA -0.174 4.157 4.340 -0.015 0.000 0.201 442 Q C 1.838 177.859 176.000 0.035 0.000 0.972 442 Q CA 1.255 57.074 55.803 0.026 0.000 0.847 442 Q CB -0.665 28.073 28.738 0.001 0.000 0.903 442 Q HN 0.507 nan 8.270 nan 0.000 0.433 443 Q N 0.703 120.517 119.800 0.024 0.000 2.096 443 Q HA -0.144 4.187 4.340 -0.015 0.000 0.204 443 Q C 2.087 178.154 176.000 0.113 0.000 0.982 443 Q CA 1.847 57.644 55.803 -0.011 0.000 0.850 443 Q CB -0.165 28.487 28.738 -0.144 0.000 0.901 443 Q HN 0.511 nan 8.270 nan 0.000 0.422 444 A N -0.074 122.868 122.820 0.204 0.000 1.902 444 A HA -0.126 4.185 4.320 -0.015 0.000 0.217 444 A C 2.229 179.884 177.584 0.118 0.000 1.181 444 A CA 1.445 53.612 52.037 0.218 0.000 0.623 444 A CB -0.796 18.286 19.000 0.136 0.000 0.818 444 A HN 0.308 nan 8.150 nan 0.000 0.443 445 V N 0.552 120.516 119.914 0.083 0.000 2.324 445 V HA -0.254 3.857 4.120 -0.015 0.000 0.250 445 V C 2.561 178.706 176.094 0.085 0.000 1.060 445 V CA 2.269 64.607 62.300 0.062 0.000 1.042 445 V CB -0.704 31.147 31.823 0.045 0.000 0.650 445 V HN 0.543 nan 8.190 nan 0.000 0.450 446 E N -0.170 120.098 120.200 0.113 0.000 2.150 446 E HA -0.132 4.209 4.350 -0.015 0.000 0.193 446 E C 2.298 179.062 176.600 0.273 0.000 0.985 446 E CA 1.063 57.585 56.400 0.203 0.000 0.814 446 E CB -0.457 29.332 29.700 0.147 0.000 0.752 446 E HN 0.511 nan 8.360 nan 0.000 0.466 447 V N 1.803 121.819 119.914 0.170 0.000 2.287 447 V HA -0.248 3.862 4.120 -0.015 0.000 0.248 447 V C 2.465 178.638 176.094 0.130 0.000 1.053 447 V CA 1.285 63.679 62.300 0.156 0.000 1.027 447 V CB -0.473 31.451 31.823 0.168 0.000 0.646 447 V HN 0.242 nan 8.190 nan 0.000 0.447 448 L N -0.242 121.035 121.223 0.090 0.000 2.046 448 L HA -0.134 4.197 4.340 -0.015 0.000 0.208 448 L C 2.652 179.538 176.870 0.026 0.000 1.077 448 L CA 1.920 56.788 54.840 0.045 0.000 0.747 448 L CB -1.256 40.817 42.059 0.022 0.000 0.896 448 L HN 0.360 nan 8.230 nan 0.000 0.432 449 R N -0.944 119.566 120.500 0.015 0.000 2.148 449 R HA -0.139 4.192 4.340 -0.015 0.000 0.227 449 R C 1.284 177.446 176.300 -0.231 0.000 1.103 449 R CA 0.883 56.909 56.100 -0.124 0.000 0.983 449 R CB -0.166 30.012 30.300 -0.204 0.000 0.874 449 R HN 0.496 nan 8.270 nan 0.000 0.451 450 H N -0.543 118.531 119.070 0.008 0.000 2.505 450 H HA 0.084 4.630 4.556 -0.016 0.000 0.289 450 H C 0.144 175.476 175.328 0.007 0.000 1.052 450 H CA -0.031 56.021 56.048 0.006 0.000 1.156 450 H CB 0.368 30.134 29.762 0.006 0.000 1.507 450 H HN 0.111 nan 8.280 nan 0.000 0.548 451 T N -1.827 112.769 114.554 0.070 0.000 2.860 451 T HA 0.367 4.708 4.350 -0.015 0.000 0.299 451 T C 1.317 176.034 174.700 0.028 0.000 1.045 451 T CA -0.318 61.809 62.100 0.046 0.000 1.071 451 T CB 1.650 70.534 68.868 0.026 0.000 0.985 451 T HN 0.293 nan 8.240 nan 0.000 0.537 452 G N -0.508 108.306 108.800 0.024 0.000 2.509 452 G HA2 0.239 4.190 3.960 -0.015 0.000 0.269 452 G HA3 0.239 4.190 3.960 -0.015 0.000 0.269 452 G C 0.597 175.502 174.900 0.008 0.000 1.416 452 G CA -0.369 44.740 45.100 0.015 0.000 1.052 452 G HN 0.847 nan 8.290 nan 0.000 0.542 453 Q N -1.623 118.180 119.800 0.005 0.000 2.123 453 Q HA 0.000 4.331 4.340 -0.015 0.000 0.199 453 Q C 0.394 176.395 176.000 0.002 0.000 0.966 453 Q CA 0.934 56.738 55.803 0.001 0.000 0.845 453 Q CB 0.017 28.755 28.738 -0.001 0.000 0.907 453 Q HN 0.431 nan 8.270 nan 0.000 0.439 454 T N 0.923 115.479 114.554 0.004 0.000 2.794 454 T HA 0.510 4.850 4.350 -0.015 0.000 0.280 454 T C -1.120 173.584 174.700 0.005 0.000 0.987 454 T CA -0.520 61.583 62.100 0.004 0.000 0.993 454 T CB 1.789 70.659 68.868 0.004 0.000 0.939 454 T HN -0.084 nan 8.240 nan 0.000 0.449 455 V N 4.131 124.048 119.914 0.005 0.000 2.638 455 V HA 0.492 4.603 4.120 -0.015 0.000 0.306 455 V C -0.806 175.288 176.094 -0.000 0.000 1.052 455 V CA -0.999 61.303 62.300 0.003 0.000 0.885 455 V CB 1.990 33.814 31.823 0.002 0.000 0.999 455 V HN 0.696 nan 8.190 nan 0.000 0.424 456 L N 6.003 127.222 121.223 -0.007 0.000 2.262 456 L HA 0.600 4.931 4.340 -0.015 0.000 0.288 456 L C -0.715 176.134 176.870 -0.034 0.000 1.035 456 L CA 0.256 55.088 54.840 -0.014 0.000 0.820 456 L CB 0.685 42.736 42.059 -0.014 0.000 1.204 456 L HN 0.557 nan 8.230 nan 0.000 0.424 457 L N 4.660 125.856 121.223 -0.045 0.000 2.309 457 L HA 0.565 4.896 4.340 -0.015 0.000 0.282 457 L C -0.023 176.764 176.870 -0.138 0.000 1.036 457 L CA -0.505 54.284 54.840 -0.086 0.000 0.806 457 L CB 1.738 43.748 42.059 -0.082 0.000 1.220 457 L HN 0.540 nan 8.230 nan 0.000 0.429 458 T N 3.990 118.439 114.554 -0.174 0.000 2.797 458 T HA 0.695 5.036 4.350 -0.015 0.000 0.279 458 T C -0.372 174.130 174.700 -0.329 0.000 0.991 458 T CA -0.440 61.516 62.100 -0.242 0.000 0.979 458 T CB 1.464 70.230 68.868 -0.171 0.000 0.943 458 T HN 0.163 nan 8.240 nan 0.000 0.444 459 L N 2.582 123.476 121.223 -0.547 0.000 2.341 459 L HA 0.720 5.051 4.340 -0.015 0.000 0.267 459 L C -0.372 176.241 176.870 -0.429 0.000 1.009 459 L CA -0.786 53.720 54.840 -0.557 0.000 0.819 459 L CB 2.084 43.659 42.059 -0.807 0.000 1.323 459 L HN 0.563 nan 8.230 nan 0.000 0.425 460 M N 2.209 121.685 119.600 -0.207 0.000 2.395 460 M HA 0.560 5.031 4.480 -0.015 0.000 0.307 460 M C -1.195 175.143 176.300 0.064 0.000 1.091 460 M CA -0.507 54.764 55.300 -0.048 0.000 0.919 460 M CB 1.920 34.491 32.600 -0.047 0.000 1.662 460 M HN 0.626 nan 8.290 nan 0.000 0.440 461 R N 4.396 124.983 120.500 0.146 0.000 2.451 461 R HA 0.499 4.830 4.340 -0.015 0.000 0.307 461 R C -1.329 175.046 176.300 0.124 0.000 0.965 461 R CA -0.557 55.647 56.100 0.173 0.000 0.865 461 R CB 1.323 31.765 30.300 0.237 0.000 1.174 461 R HN 0.789 nan 8.270 nan 0.000 0.455 462 R N 2.234 122.802 120.500 0.114 0.000 2.254 462 R HA 0.236 4.566 4.340 -0.015 0.000 0.318 462 R C 0.737 177.073 176.300 0.060 0.000 1.031 462 R CA 0.020 56.169 56.100 0.082 0.000 0.905 462 R CB 1.725 32.075 30.300 0.083 0.000 1.050 462 R HN 0.878 nan 8.270 nan 0.000 0.456 463 G N 1.898 110.726 108.800 0.046 0.000 2.784 463 G HA2 -0.045 3.906 3.960 -0.015 0.000 0.208 463 G HA3 -0.045 3.906 3.960 -0.015 0.000 0.208 463 G C 0.121 175.034 174.900 0.022 0.000 1.120 463 G CA 0.143 45.262 45.100 0.032 0.000 0.774 463 G HN 0.543 nan 8.290 nan 0.000 0.528 464 E N -0.324 119.890 120.200 0.023 0.000 2.290 464 E HA 0.532 4.873 4.350 -0.015 0.000 0.274 464 E C -1.764 174.846 176.600 0.018 0.000 0.889 464 E CA -0.504 55.906 56.400 0.016 0.000 0.760 464 E CB 2.269 31.977 29.700 0.014 0.000 1.206 464 E HN -0.036 nan 8.360 nan 0.000 0.419 465 T N 1.499 116.061 114.554 0.013 0.000 2.900 465 T HA 0.469 4.810 4.350 -0.015 0.000 0.303 465 T C -1.333 173.371 174.700 0.007 0.000 1.142 465 T CA -0.490 61.617 62.100 0.012 0.000 1.007 465 T CB 1.645 70.520 68.868 0.012 0.000 1.156 465 T HN 0.258 nan 8.240 nan 0.000 0.490 466 S N 2.079 117.782 115.700 0.006 0.000 2.433 466 S HA 0.688 5.149 4.470 -0.015 0.000 0.310 466 S C 0.022 174.623 174.600 0.001 0.000 1.097 466 S CA -0.653 57.549 58.200 0.003 0.000 1.103 466 S CB 0.881 64.083 63.200 0.004 0.000 0.992 466 S HN 0.780 nan 8.310 nan 0.000 0.469 467 V N 0.000 119.913 119.914 -0.002 0.000 2.409 467 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 467 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 467 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556