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 1qtn_1_B DATA FIRST_RESID 390 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCPRGDDI DATA SEQUENCE LTILTEVNYE VSNKDDKKNM GKQMPQPTFT LRKKLVFPSD 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.637 174.700 -0.105 0.000 1.109 390 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 390 T CB 0.000 68.753 68.868 -0.191 0.000 0.612 391 R N 0.255 120.637 120.500 -0.196 0.000 2.540 391 R HA 0.625 4.965 4.340 0.001 0.000 0.287 391 R C -1.308 174.797 176.300 -0.326 0.000 0.980 391 R CA -0.591 55.445 56.100 -0.107 0.000 0.966 391 R CB 0.964 31.240 30.300 -0.040 0.000 1.106 391 R HN 0.688 nan 8.270 nan 0.000 0.480 392 Y N 1.620 121.929 120.300 0.014 0.000 2.446 392 Y HA 0.496 5.046 4.550 0.001 0.000 0.345 392 Y C 0.664 176.576 175.900 0.020 0.000 0.984 392 Y CA -0.931 57.179 58.100 0.017 0.000 1.058 392 Y CB 1.628 40.098 38.460 0.015 0.000 1.220 392 Y HN 0.468 nan 8.280 nan 0.000 0.455 393 I N -0.355 120.304 120.570 0.148 0.000 3.206 393 I HA 0.827 4.998 4.170 0.001 0.000 0.313 393 I C -2.696 173.490 176.117 0.115 0.000 1.103 393 I CA -2.789 58.575 61.300 0.107 0.000 0.985 393 I CB 1.516 39.557 38.000 0.068 0.000 1.240 393 I HN 0.302 nan 8.210 nan 0.000 0.464 394 P HA 0.153 nan 4.420 nan 0.000 0.271 394 P C -0.166 177.195 177.300 0.101 0.000 1.216 394 P CA 0.008 63.159 63.100 0.086 0.000 0.776 394 P CB 0.630 32.370 31.700 0.067 0.000 0.881 395 D N 1.494 121.950 120.400 0.094 0.000 2.172 395 D HA -0.208 4.432 4.640 0.001 0.000 0.196 395 D C 0.670 177.062 176.300 0.153 0.000 0.999 395 D CA 1.517 55.581 54.000 0.107 0.000 0.856 395 D CB 0.131 40.976 40.800 0.075 0.000 0.934 395 D HN 0.512 nan 8.370 nan 0.000 0.453 396 E N -0.608 119.667 120.200 0.124 0.000 2.451 396 E HA 0.326 4.677 4.350 0.001 0.000 0.194 396 E C 0.049 176.799 176.600 0.250 0.000 1.027 396 E CA -0.390 56.084 56.400 0.123 0.000 0.914 396 E CB 0.757 30.419 29.700 -0.063 0.000 1.054 396 E HN 0.248 nan 8.360 nan 0.000 0.461 397 A N 1.522 124.485 122.820 0.240 0.000 2.366 397 A HA 0.106 4.426 4.320 0.001 0.000 0.249 397 A C 0.271 178.024 177.584 0.280 0.000 1.084 397 A CA -0.076 52.092 52.037 0.218 0.000 0.794 397 A CB 0.219 19.298 19.000 0.132 0.000 1.034 397 A HN 0.357 nan 8.150 nan 0.000 0.491 398 D N -1.803 118.721 120.400 0.206 0.000 3.017 398 D HA -0.148 4.493 4.640 0.001 0.000 0.220 398 D C -0.762 175.573 176.300 0.057 0.000 1.141 398 D CA 1.211 55.274 54.000 0.106 0.000 0.848 398 D CB -1.847 38.960 40.800 0.011 0.000 1.102 398 D HN 0.356 nan 8.370 nan 0.000 0.427 399 F N 0.148 120.151 119.950 0.089 0.000 2.425 399 F HA 0.592 5.119 4.527 0.000 0.000 0.331 399 F C 0.502 176.383 175.800 0.136 0.000 1.085 399 F CA -0.957 57.100 58.000 0.095 0.000 1.028 399 F CB 1.371 40.419 39.000 0.080 0.000 1.177 399 F HN -0.109 nan 8.300 nan 0.000 0.487 400 L N 4.731 126.135 121.223 0.302 0.000 2.406 400 L HA 0.638 4.978 4.340 0.001 0.000 0.272 400 L C -1.959 175.058 176.870 0.245 0.000 0.980 400 L CA -0.760 54.233 54.840 0.255 0.000 0.831 400 L CB 1.577 43.726 42.059 0.151 0.000 1.253 400 L HN 0.513 nan 8.230 nan 0.000 0.406 401 L N 4.970 126.331 121.223 0.230 0.000 2.316 401 L HA 0.845 5.185 4.340 0.001 0.000 0.280 401 L C 0.007 176.977 176.870 0.166 0.000 1.006 401 L CA -0.020 54.929 54.840 0.183 0.000 0.836 401 L CB 1.481 43.624 42.059 0.140 0.000 1.221 401 L HN 0.731 nan 8.230 nan 0.000 0.418 402 G N 6.368 115.277 108.800 0.181 0.000 2.475 402 G HA2 0.464 4.425 3.960 0.001 0.000 0.322 402 G HA3 0.464 4.425 3.960 0.001 0.000 0.322 402 G C -0.273 174.694 174.900 0.112 0.000 1.044 402 G CA -0.600 44.633 45.100 0.221 0.000 1.047 402 G HN 0.430 nan 8.290 nan 0.000 0.436 403 M N 2.269 121.846 119.600 -0.039 0.000 2.277 403 M HA 0.298 4.779 4.480 0.001 0.000 0.350 403 M C 1.368 177.308 176.300 -0.599 0.000 1.180 403 M CA -0.878 54.302 55.300 -0.200 0.000 1.103 403 M CB 1.583 34.118 32.600 -0.109 0.000 1.577 403 M HN 0.489 nan 8.290 nan 0.000 0.459 404 A N 2.275 124.639 122.820 -0.759 0.000 2.067 404 A HA 0.022 4.343 4.320 0.001 0.000 0.219 404 A C 1.057 178.418 177.584 -0.372 0.000 1.158 404 A CA 1.482 52.962 52.037 -0.930 0.000 0.661 404 A CB -0.043 18.700 19.000 -0.428 0.000 0.801 404 A HN 0.773 nan 8.150 nan 0.000 0.452 405 T N -1.528 112.886 114.554 -0.234 0.000 2.894 405 T HA 0.455 4.805 4.350 0.001 0.000 0.309 405 T C -0.315 174.334 174.700 -0.085 0.000 1.208 405 T CA -0.042 61.988 62.100 -0.116 0.000 1.016 405 T CB 1.061 69.867 68.868 -0.103 0.000 1.192 405 T HN 0.832 nan 8.240 nan 0.000 0.491 406 V N 2.919 122.806 119.914 -0.046 0.000 3.332 406 V HA 0.411 4.532 4.120 0.001 0.000 0.305 406 V C 0.899 176.970 176.094 -0.039 0.000 1.114 406 V CA -0.760 61.522 62.300 -0.030 0.000 1.194 406 V CB -0.027 31.790 31.823 -0.010 0.000 1.027 406 V HN 0.945 nan 8.190 nan 0.000 0.492 407 N N 2.095 120.776 118.700 -0.032 0.000 2.416 407 N HA 0.096 4.836 4.740 0.001 0.000 0.246 407 N C 0.591 176.080 175.510 -0.034 0.000 1.260 407 N CA 1.289 54.319 53.050 -0.034 0.000 0.897 407 N CB -0.356 38.115 38.487 -0.027 0.000 1.110 407 N HN 1.037 nan 8.380 nan 0.000 0.439 408 N N -1.894 116.782 118.700 -0.039 0.000 2.980 408 N HA -0.199 4.542 4.740 0.001 0.000 0.219 408 N C -1.078 174.402 175.510 -0.050 0.000 0.883 408 N CA 1.014 54.041 53.050 -0.039 0.000 1.018 408 N CB -1.233 37.237 38.487 -0.028 0.000 1.041 408 N HN 0.361 nan 8.380 nan 0.000 0.592 409 C N 0.427 119.690 119.300 -0.062 0.000 2.595 409 C HA 0.758 5.219 4.460 0.001 0.000 0.338 409 C C 1.110 176.022 174.990 -0.130 0.000 1.219 409 C CA -1.073 57.896 59.018 -0.082 0.000 1.811 409 C CB 1.197 28.901 27.740 -0.060 0.000 2.313 409 C HN 0.226 nan 8.230 nan 0.000 0.499 410 V N 1.550 121.347 119.914 -0.194 0.000 3.133 410 V HA 0.718 4.839 4.120 0.001 0.000 0.305 410 V C 0.139 176.010 176.094 -0.372 0.000 1.084 410 V CA 0.021 62.135 62.300 -0.311 0.000 1.089 410 V CB 1.081 32.634 31.823 -0.450 0.000 1.073 410 V HN 1.058 nan 8.190 nan 0.000 0.477 411 S N 1.658 117.116 115.700 -0.405 0.000 2.638 411 S HA 0.776 5.247 4.470 0.001 0.000 0.302 411 S C -1.207 173.051 174.600 -0.570 0.000 1.096 411 S CA -0.745 57.220 58.200 -0.393 0.000 0.953 411 S CB 1.452 64.549 63.200 -0.173 0.000 1.107 411 S HN 0.702 nan 8.310 nan 0.000 0.503 412 Y N 0.337 120.367 120.300 -0.450 0.000 2.387 412 Y HA 0.672 5.223 4.550 0.001 0.000 0.336 412 Y C 0.590 176.218 175.900 -0.453 0.000 1.067 412 Y CA -0.720 56.971 58.100 -0.681 0.000 1.114 412 Y CB 1.586 39.099 38.460 -1.578 0.000 1.208 412 Y HN 0.778 nan 8.280 nan 0.000 0.458 413 R N 2.638 123.065 120.500 -0.121 0.000 2.483 413 R HA 0.306 4.646 4.340 0.001 0.000 0.303 413 R C -1.494 174.818 176.300 0.019 0.000 0.987 413 R CA -0.545 55.540 56.100 -0.025 0.000 0.881 413 R CB 0.775 31.068 30.300 -0.012 0.000 1.177 413 R HN 0.905 nan 8.270 nan 0.000 0.451 414 N N 5.145 123.896 118.700 0.085 0.000 2.408 414 N HA 0.197 4.937 4.740 0.001 0.000 0.257 414 N C -1.807 173.747 175.510 0.073 0.000 1.064 414 N CA -1.978 51.134 53.050 0.103 0.000 0.952 414 N CB 1.421 40.011 38.487 0.171 0.000 1.093 414 N HN 0.359 nan 8.380 nan 0.000 0.490 415 P HA -0.125 nan 4.420 nan 0.000 0.219 415 P C 0.332 177.656 177.300 0.041 0.000 1.146 415 P CA 0.878 64.002 63.100 0.039 0.000 0.808 415 P CB 0.238 31.956 31.700 0.030 0.000 0.779 416 A N -1.070 121.778 122.820 0.047 0.000 2.218 416 A HA 0.013 4.333 4.320 0.001 0.000 0.209 416 A C 1.759 179.372 177.584 0.048 0.000 1.168 416 A CA 0.892 52.954 52.037 0.042 0.000 0.804 416 A CB -0.151 18.872 19.000 0.038 0.000 0.834 416 A HN 0.026 nan 8.150 nan 0.000 0.482 417 E N -1.828 118.410 120.200 0.064 0.000 2.576 417 E HA 0.324 4.674 4.350 0.001 0.000 0.214 417 E C 0.824 177.471 176.600 0.078 0.000 0.859 417 E CA 0.767 57.209 56.400 0.069 0.000 1.399 417 E CB 0.950 30.701 29.700 0.086 0.000 1.374 417 E HN 0.655 nan 8.360 nan 0.000 0.718 418 G N 1.616 110.469 108.800 0.088 0.000 2.422 418 G HA2 -0.174 3.786 3.960 0.001 0.000 0.607 418 G HA3 -0.174 3.786 3.960 0.001 0.000 0.607 418 G C -0.044 174.939 174.900 0.139 0.000 1.270 418 G CA -0.391 44.765 45.100 0.093 0.000 0.992 418 G HN 0.133 nan 8.290 nan 0.000 0.499 419 T N -1.942 112.699 114.554 0.145 0.000 2.913 419 T HA 0.451 4.802 4.350 0.001 0.000 0.287 419 T C 1.165 176.067 174.700 0.336 0.000 1.008 419 T CA 0.541 62.759 62.100 0.195 0.000 1.067 419 T CB 1.268 70.232 68.868 0.160 0.000 0.996 419 T HN 0.688 nan 8.240 nan 0.000 0.513 420 W N 0.288 121.672 121.300 0.141 0.000 2.335 420 W HA -0.064 4.597 4.660 0.001 0.000 0.311 420 W C 2.225 178.838 176.519 0.158 0.000 1.213 420 W CA 0.695 58.120 57.345 0.133 0.000 1.274 420 W CB -1.461 28.095 29.460 0.160 0.000 1.148 420 W HN 0.942 nan 8.180 nan 0.000 0.498 421 Y N 0.557 121.040 120.300 0.307 0.000 2.109 421 Y HA -0.214 4.336 4.550 0.001 0.000 0.285 421 Y C 2.347 178.329 175.900 0.137 0.000 1.131 421 Y CA 1.911 60.125 58.100 0.191 0.000 1.121 421 Y CB -0.808 37.743 38.460 0.151 0.000 0.987 421 Y HN -0.270 nan 8.280 nan 0.000 0.495 422 I N 0.448 121.060 120.570 0.071 0.000 2.252 422 I HA -0.267 3.903 4.170 0.001 0.000 0.245 422 I C 2.199 178.286 176.117 -0.051 0.000 1.102 422 I CA 1.306 62.565 61.300 -0.069 0.000 1.385 422 I CB -1.385 36.640 38.000 0.042 0.000 1.064 422 I HN 0.381 nan 8.210 nan 0.000 0.414 423 Q N 0.069 119.889 119.800 0.034 0.000 2.084 423 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 423 Q C 2.432 178.429 176.000 -0.004 0.000 0.978 423 Q CA 1.765 57.584 55.803 0.027 0.000 0.844 423 Q CB -0.631 28.148 28.738 0.068 0.000 0.898 423 Q HN 0.435 nan 8.270 nan 0.000 0.426 424 S N 0.680 116.379 115.700 -0.002 0.000 2.368 424 S HA -0.130 4.340 4.470 0.001 0.000 0.224 424 S C 1.943 176.503 174.600 -0.066 0.000 1.029 424 S CA 0.901 59.090 58.200 -0.018 0.000 0.988 424 S CB -0.195 63.017 63.200 0.020 0.000 0.838 424 S HN 0.288 nan 8.310 nan 0.000 0.462 425 L N 1.659 122.780 121.223 -0.171 0.000 1.990 425 L HA -0.098 4.243 4.340 0.001 0.000 0.213 425 L C 2.514 179.327 176.870 -0.096 0.000 1.072 425 L CA 2.206 56.927 54.840 -0.199 0.000 0.755 425 L CB -1.226 40.590 42.059 -0.404 0.000 0.889 425 L HN 0.476 nan 8.230 nan 0.000 0.432 426 C N -0.738 118.515 119.300 -0.080 0.000 2.440 426 C HA -0.155 4.305 4.460 0.001 0.000 0.278 426 C C 2.772 177.748 174.990 -0.024 0.000 1.295 426 C CA 1.023 60.016 59.018 -0.042 0.000 1.738 426 C CB -0.917 26.803 27.740 -0.033 0.000 1.987 426 C HN 0.736 nan 8.230 nan 0.000 0.492 427 Q N 0.952 120.739 119.800 -0.022 0.000 2.084 427 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 427 Q C 2.180 178.174 176.000 -0.008 0.000 0.978 427 Q CA 2.155 57.951 55.803 -0.012 0.000 0.844 427 Q CB -0.101 28.631 28.738 -0.009 0.000 0.898 427 Q HN 0.619 nan 8.270 nan 0.000 0.426 428 S N 0.574 116.268 115.700 -0.010 0.000 2.368 428 S HA -0.087 4.384 4.470 0.001 0.000 0.224 428 S C 1.878 176.481 174.600 0.005 0.000 1.029 428 S CA 1.036 59.234 58.200 -0.003 0.000 0.988 428 S CB -0.224 62.974 63.200 -0.002 0.000 0.838 428 S HN 0.344 nan 8.310 nan 0.000 0.462 429 L N 1.079 122.309 121.223 0.010 0.000 2.017 429 L HA -0.124 4.216 4.340 0.001 0.000 0.208 429 L C 2.713 179.600 176.870 0.029 0.000 1.073 429 L CA 1.360 56.223 54.840 0.038 0.000 0.745 429 L CB -0.447 41.640 42.059 0.048 0.000 0.894 429 L HN 0.217 nan 8.230 nan 0.000 0.432 430 R N -0.168 120.339 120.500 0.010 0.000 2.096 430 R HA -0.155 4.186 4.340 0.001 0.000 0.235 430 R C 2.143 178.447 176.300 0.006 0.000 1.127 430 R CA 1.339 57.442 56.100 0.006 0.000 0.968 430 R CB -0.252 30.046 30.300 -0.003 0.000 0.861 430 R HN 0.517 nan 8.270 nan 0.000 0.440 431 E N 0.098 120.300 120.200 0.003 0.000 2.076 431 E HA -0.104 4.247 4.350 0.001 0.000 0.190 431 E C 2.017 178.617 176.600 0.001 0.000 0.979 431 E CA 0.833 57.233 56.400 -0.000 0.000 0.807 431 E CB 0.110 29.807 29.700 -0.004 0.000 0.761 431 E HN 0.303 nan 8.360 nan 0.000 0.454 432 R N -0.174 120.328 120.500 0.004 0.000 2.206 432 R HA 0.133 4.474 4.340 0.001 0.000 0.198 432 R C 2.398 178.703 176.300 0.007 0.000 0.986 432 R CA 0.228 56.328 56.100 -0.000 0.000 1.029 432 R CB -0.110 30.186 30.300 -0.008 0.000 0.966 432 R HN 0.145 nan 8.270 nan 0.000 0.487 433 C N 1.435 120.752 119.300 0.028 0.000 2.413 433 C HA -0.040 4.421 4.460 0.001 0.000 0.277 433 C C -0.532 174.475 174.990 0.029 0.000 1.265 433 C CA 0.582 59.627 59.018 0.046 0.000 1.752 433 C CB -1.053 26.747 27.740 0.100 0.000 1.998 433 C HN 0.293 nan 8.230 nan 0.000 0.489 434 P HA -0.072 nan 4.420 nan 0.000 0.222 434 P C 1.344 178.646 177.300 0.003 0.000 1.147 434 P CA 1.197 64.304 63.100 0.011 0.000 0.790 434 P CB -0.186 31.518 31.700 0.007 0.000 0.780 435 R N -1.601 118.899 120.500 -0.001 0.000 2.299 435 R HA 0.236 4.577 4.340 0.001 0.000 0.197 435 R C 1.555 177.847 176.300 -0.013 0.000 0.971 435 R CA 0.770 56.865 56.100 -0.009 0.000 1.030 435 R CB -1.267 29.025 30.300 -0.013 0.000 0.932 435 R HN 0.215 nan 8.270 nan 0.000 0.477 436 G N 1.476 110.269 108.800 -0.012 0.000 2.143 436 G HA2 -0.229 3.731 3.960 0.001 0.000 0.249 436 G HA3 -0.229 3.731 3.960 0.001 0.000 0.249 436 G C -0.416 174.462 174.900 -0.038 0.000 0.981 436 G CA 0.121 45.208 45.100 -0.021 0.000 0.665 436 G HN 0.258 nan 8.290 nan 0.000 0.528 437 D N 1.789 122.166 120.400 -0.037 0.000 2.399 437 D HA 0.341 4.982 4.640 0.001 0.000 0.241 437 D C 0.881 177.132 176.300 -0.082 0.000 1.133 437 D CA 0.409 54.378 54.000 -0.052 0.000 0.890 437 D CB 0.870 41.645 40.800 -0.042 0.000 1.201 437 D HN 0.589 nan 8.370 nan 0.000 0.432 438 D N 0.622 120.960 120.400 -0.102 0.000 2.387 438 D HA 0.000 4.641 4.640 0.001 0.000 0.251 438 D C 1.149 177.350 176.300 -0.165 0.000 1.141 438 D CA -0.629 53.277 54.000 -0.156 0.000 0.987 438 D CB 1.492 42.200 40.800 -0.153 0.000 1.116 438 D HN 0.120 nan 8.370 nan 0.000 0.491 439 I N 0.300 120.731 120.570 -0.233 0.000 2.394 439 I HA -0.188 3.982 4.170 0.001 0.000 0.251 439 I C 2.124 178.158 176.117 -0.138 0.000 1.136 439 I CA 0.968 62.155 61.300 -0.189 0.000 1.425 439 I CB -0.274 37.577 38.000 -0.248 0.000 1.079 439 I HN 0.450 nan 8.210 nan 0.000 0.425 440 L N -0.844 120.266 121.223 -0.187 0.000 2.093 440 L HA -0.173 4.168 4.340 0.001 0.000 0.208 440 L C 2.327 179.141 176.870 -0.092 0.000 1.085 440 L CA 1.502 56.236 54.840 -0.177 0.000 0.755 440 L CB -1.142 40.735 42.059 -0.304 0.000 0.904 440 L HN 0.174 nan 8.230 nan 0.000 0.435 441 T N 0.331 114.833 114.554 -0.087 0.000 2.777 441 T HA -0.115 4.236 4.350 0.001 0.000 0.266 441 T C 1.946 176.626 174.700 -0.033 0.000 1.040 441 T CA 1.245 63.313 62.100 -0.053 0.000 1.141 441 T CB -0.154 68.679 68.868 -0.059 0.000 0.868 441 T HN 0.178 nan 8.240 nan 0.000 0.444 442 I N 0.773 121.321 120.570 -0.036 0.000 2.226 442 I HA -0.144 4.027 4.170 0.001 0.000 0.245 442 I C 2.188 178.313 176.117 0.014 0.000 1.100 442 I CA 1.266 62.559 61.300 -0.012 0.000 1.374 442 I CB -0.386 37.608 38.000 -0.010 0.000 1.057 442 I HN 0.193 nan 8.210 nan 0.000 0.413 443 L N -0.156 121.079 121.223 0.020 0.000 2.201 443 L HA -0.163 4.178 4.340 0.001 0.000 0.212 443 L C 2.552 179.475 176.870 0.088 0.000 1.105 443 L CA 1.168 56.049 54.840 0.068 0.000 0.775 443 L CB -0.799 41.309 42.059 0.083 0.000 0.913 443 L HN 0.252 nan 8.230 nan 0.000 0.440 444 T N -0.856 113.733 114.554 0.058 0.000 2.746 444 T HA -0.248 4.103 4.350 0.001 0.000 0.267 444 T C 1.773 176.530 174.700 0.097 0.000 1.039 444 T CA 1.620 63.764 62.100 0.074 0.000 1.142 444 T CB -0.083 68.810 68.868 0.041 0.000 0.866 444 T HN 0.407 nan 8.240 nan 0.000 0.444 445 E N 0.551 120.788 120.200 0.063 0.000 2.077 445 E HA -0.126 4.224 4.350 0.001 0.000 0.193 445 E C 2.163 178.839 176.600 0.126 0.000 0.989 445 E CA 0.974 57.418 56.400 0.073 0.000 0.800 445 E CB -0.117 29.593 29.700 0.017 0.000 0.746 445 E HN 0.253 nan 8.360 nan 0.000 0.452 446 V N 1.630 121.608 119.914 0.105 0.000 2.343 446 V HA -0.311 3.809 4.120 0.001 0.000 0.247 446 V C 1.957 178.154 176.094 0.173 0.000 1.051 446 V CA 2.260 64.634 62.300 0.123 0.000 1.036 446 V CB -0.845 31.043 31.823 0.108 0.000 0.654 446 V HN 0.371 nan 8.190 nan 0.000 0.451 447 N N -0.935 117.873 118.700 0.179 0.000 2.061 447 N HA -0.276 4.465 4.740 0.001 0.000 0.193 447 N C 1.958 177.558 175.510 0.151 0.000 1.030 447 N CA 1.910 55.059 53.050 0.166 0.000 0.856 447 N CB -0.322 38.254 38.487 0.148 0.000 1.023 447 N HN 0.602 nan 8.380 nan 0.000 0.424 448 Y N 2.085 122.414 120.300 0.047 0.000 2.145 448 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 448 Y C 2.335 178.241 175.900 0.010 0.000 1.145 448 Y CA 1.450 59.565 58.100 0.025 0.000 1.148 448 Y CB 0.013 38.482 38.460 0.014 0.000 0.981 448 Y HN 0.028 nan 8.280 nan 0.000 0.507 449 E N -0.380 119.923 120.200 0.172 0.000 2.047 449 E HA -0.157 4.193 4.350 0.001 0.000 0.191 449 E C 2.422 178.988 176.600 -0.055 0.000 0.987 449 E CA 1.518 57.953 56.400 0.057 0.000 0.799 449 E CB -0.682 29.066 29.700 0.080 0.000 0.752 449 E HN 0.407 nan 8.360 nan 0.000 0.449 450 V N 1.472 121.395 119.914 0.016 0.000 2.490 450 V HA -0.188 3.932 4.120 0.001 0.000 0.250 450 V C 2.309 178.393 176.094 -0.016 0.000 1.061 450 V CA 1.617 63.935 62.300 0.030 0.000 1.064 450 V CB -0.497 31.457 31.823 0.218 0.000 0.670 450 V HN 0.157 nan 8.190 nan 0.000 0.461 451 S N 0.641 116.321 115.700 -0.035 0.000 2.442 451 S HA -0.129 4.341 4.470 0.001 0.000 0.236 451 S C 1.699 176.207 174.600 -0.154 0.000 1.007 451 S CA 1.034 59.192 58.200 -0.069 0.000 0.965 451 S CB -0.343 62.797 63.200 -0.100 0.000 0.773 451 S HN 0.636 nan 8.310 nan 0.000 0.504 452 N N 0.997 119.558 118.700 -0.231 0.000 2.422 452 N HA 0.096 4.837 4.740 0.001 0.000 0.181 452 N C 0.119 175.474 175.510 -0.257 0.000 1.080 452 N CA 0.411 53.316 53.050 -0.242 0.000 0.893 452 N CB 0.196 38.525 38.487 -0.263 0.000 0.973 452 N HN 0.455 nan 8.380 nan 0.000 0.456 453 K N 1.297 121.472 120.400 -0.375 0.000 2.154 453 K HA 0.162 4.483 4.320 0.001 0.000 0.264 453 K C -0.528 175.814 176.600 -0.431 0.000 1.008 453 K CA -0.246 55.654 56.287 -0.646 0.000 0.937 453 K CB 0.632 32.246 32.500 -1.477 0.000 1.002 453 K HN 0.113 nan 8.250 nan 0.000 0.469 454 D N -0.746 119.471 120.400 -0.306 0.000 2.602 454 D HA 0.103 4.744 4.640 0.001 0.000 0.236 454 D C -1.498 174.886 176.300 0.139 0.000 1.209 454 D CA -0.842 53.173 54.000 0.026 0.000 0.831 454 D CB 1.144 41.942 40.800 -0.003 0.000 1.478 454 D HN 0.273 nan 8.370 nan 0.000 0.438 455 D N 0.088 120.542 120.400 0.090 0.000 2.473 455 D HA 0.181 4.821 4.640 0.001 0.000 0.226 455 D C 0.078 176.383 176.300 0.009 0.000 1.089 455 D CA -0.576 53.393 54.000 -0.052 0.000 0.883 455 D CB 0.917 41.542 40.800 -0.292 0.000 1.029 455 D HN 0.259 nan 8.370 nan 0.000 0.517 456 K N 2.724 123.132 120.400 0.014 0.000 2.525 456 K HA 0.022 4.343 4.320 0.001 0.000 0.192 456 K C 1.177 177.788 176.600 0.019 0.000 1.029 456 K CA 0.004 56.301 56.287 0.016 0.000 1.029 456 K CB 0.549 33.054 32.500 0.009 0.000 0.814 456 K HN 0.300 nan 8.250 nan 0.000 0.503 457 K N 0.902 121.315 120.400 0.022 0.000 2.067 457 K HA 0.047 4.367 4.320 0.001 0.000 0.203 457 K C 1.194 177.815 176.600 0.035 0.000 1.048 457 K CA 0.850 57.154 56.287 0.028 0.000 0.954 457 K CB 0.173 32.691 32.500 0.030 0.000 0.737 457 K HN 0.143 nan 8.250 nan 0.000 0.444 458 N N 0.422 119.152 118.700 0.050 0.000 2.203 458 N HA 0.065 4.806 4.740 0.001 0.000 0.207 458 N C -0.304 175.243 175.510 0.062 0.000 1.130 458 N CA 0.001 53.087 53.050 0.059 0.000 0.861 458 N CB 0.558 39.096 38.487 0.085 0.000 1.005 458 N HN -0.010 nan 8.380 nan 0.000 0.507 459 M N 0.038 119.670 119.600 0.054 0.000 2.249 459 M HA -0.125 4.356 4.480 0.001 0.000 0.198 459 M C 0.335 176.683 176.300 0.081 0.000 0.394 459 M CA 0.335 55.667 55.300 0.053 0.000 0.427 459 M CB -2.412 30.212 32.600 0.040 0.000 1.307 459 M HN 0.090 nan 8.290 nan 0.000 0.924 460 G N 0.408 109.278 108.800 0.116 0.000 2.417 460 G HA2 0.716 4.676 3.960 0.001 0.000 0.334 460 G HA3 0.716 4.676 3.960 0.001 0.000 0.334 460 G C 0.145 175.181 174.900 0.227 0.000 1.150 460 G CA -0.581 44.636 45.100 0.195 0.000 0.923 460 G HN 0.197 nan 8.290 nan 0.000 0.485 461 K N -0.332 120.231 120.400 0.271 0.000 2.349 461 K HA 0.553 4.873 4.320 0.001 0.000 0.243 461 K C -0.866 175.976 176.600 0.404 0.000 1.058 461 K CA -0.827 55.647 56.287 0.312 0.000 0.871 461 K CB 2.263 34.865 32.500 0.171 0.000 1.337 461 K HN 0.618 nan 8.250 nan 0.000 0.469 462 Q N 0.959 121.007 119.800 0.414 0.000 2.289 462 Q HA 0.456 4.796 4.340 0.001 0.000 0.270 462 Q C -1.703 174.432 176.000 0.226 0.000 1.038 462 Q CA -0.599 55.407 55.803 0.338 0.000 0.812 462 Q CB 1.768 30.818 28.738 0.521 0.000 1.300 462 Q HN 0.431 nan 8.270 nan 0.000 0.427 463 M N 5.919 125.597 119.600 0.130 0.000 2.018 463 M HA 0.486 4.967 4.480 0.001 0.000 0.311 463 M C -2.628 173.704 176.300 0.053 0.000 0.928 463 M CA -1.993 53.362 55.300 0.091 0.000 0.911 463 M CB 1.486 34.123 32.600 0.062 0.000 1.447 463 M HN 0.330 nan 8.290 nan 0.000 0.407 464 P HA 0.195 nan 4.420 nan 0.000 0.273 464 P C -1.690 175.621 177.300 0.019 0.000 1.250 464 P CA -0.341 62.752 63.100 -0.012 0.000 0.793 464 P CB 0.467 32.213 31.700 0.076 0.000 1.011 465 Q N 0.668 120.460 119.800 -0.012 0.000 2.444 465 Q HA 0.336 4.676 4.340 0.001 0.000 0.239 465 Q C -2.993 173.044 176.000 0.062 0.000 0.853 465 Q CA -1.678 54.146 55.803 0.035 0.000 0.856 465 Q CB 1.641 30.385 28.738 0.010 0.000 1.413 465 Q HN 0.191 nan 8.270 nan 0.000 0.437 466 P HA 0.425 nan 4.420 nan 0.000 0.284 466 P C -1.190 176.221 177.300 0.185 0.000 1.258 466 P CA -0.208 62.990 63.100 0.164 0.000 0.824 466 P CB 1.555 33.370 31.700 0.192 0.000 1.038 467 T N 1.935 116.610 114.554 0.201 0.000 2.912 467 T HA 0.748 5.098 4.350 0.001 0.000 0.299 467 T C -0.973 173.897 174.700 0.283 0.000 1.052 467 T CA -0.280 61.921 62.100 0.169 0.000 0.996 467 T CB 0.532 69.441 68.868 0.067 0.000 1.070 467 T HN 0.349 nan 8.240 nan 0.000 0.465 468 F N -0.880 119.104 119.950 0.058 0.000 2.641 468 F HA 0.673 5.200 4.527 -0.000 0.000 0.308 468 F C 0.397 176.241 175.800 0.073 0.000 1.105 468 F CA -1.063 56.985 58.000 0.079 0.000 0.964 468 F CB 1.238 40.279 39.000 0.068 0.000 1.294 468 F HN 0.475 nan 8.300 nan 0.000 0.442 469 T N -0.171 114.547 114.554 0.273 0.000 3.200 469 T HA 0.399 4.749 4.350 0.001 0.000 0.284 469 T C 0.130 174.991 174.700 0.267 0.000 1.009 469 T CA -0.212 61.998 62.100 0.184 0.000 0.907 469 T CB -0.566 68.389 68.868 0.144 0.000 1.120 469 T HN 0.624 nan 8.240 nan 0.000 0.534 470 L N 1.586 123.046 121.223 0.394 0.000 2.514 470 L HA 0.283 4.623 4.340 0.001 0.000 0.280 470 L C 1.546 178.548 176.870 0.219 0.000 1.223 470 L CA 0.026 55.016 54.840 0.250 0.000 0.864 470 L CB 0.444 42.587 42.059 0.140 0.000 1.118 470 L HN 0.234 nan 8.230 nan 0.000 0.494 471 R N 1.628 122.201 120.500 0.122 0.000 2.437 471 R HA 0.242 4.583 4.340 0.001 0.000 0.257 471 R C -0.284 176.049 176.300 0.054 0.000 0.927 471 R CA 0.005 56.160 56.100 0.092 0.000 1.078 471 R CB 0.626 30.968 30.300 0.070 0.000 1.161 471 R HN 0.565 nan 8.270 nan 0.000 0.529 472 K N 0.355 120.773 120.400 0.029 0.000 2.495 472 K HA 0.359 4.679 4.320 0.001 0.000 0.268 472 K C -0.861 175.714 176.600 -0.042 0.000 1.008 472 K CA -0.992 55.292 56.287 -0.004 0.000 0.882 472 K CB 1.994 34.487 32.500 -0.012 0.000 1.443 472 K HN -0.222 nan 8.250 nan 0.000 0.447 473 K N 1.355 121.719 120.400 -0.059 0.000 2.448 473 K HA 0.082 4.402 4.320 0.001 0.000 0.278 473 K C -0.521 176.000 176.600 -0.132 0.000 1.009 473 K CA -0.277 55.949 56.287 -0.102 0.000 0.995 473 K CB 0.300 32.748 32.500 -0.086 0.000 0.917 473 K HN 0.268 nan 8.250 nan 0.000 0.481 474 L N 4.418 125.522 121.223 -0.198 0.000 2.298 474 L HA 0.262 4.602 4.340 0.001 0.000 0.284 474 L C -0.823 175.812 176.870 -0.392 0.000 1.013 474 L CA -0.652 54.018 54.840 -0.283 0.000 0.824 474 L CB 1.401 43.269 42.059 -0.318 0.000 1.221 474 L HN 0.385 nan 8.230 nan 0.000 0.418 475 V N 1.479 121.179 119.914 -0.357 0.000 2.769 475 V HA 0.647 4.768 4.120 0.001 0.000 0.312 475 V C -0.873 175.033 176.094 -0.314 0.000 1.061 475 V CA -0.588 61.517 62.300 -0.326 0.000 0.931 475 V CB 1.868 33.606 31.823 -0.141 0.000 1.010 475 V HN 0.529 nan 8.190 nan 0.000 0.433 476 F N 3.091 123.026 119.950 -0.026 0.000 2.363 476 F HA 0.637 5.166 4.527 0.002 0.000 0.366 476 F C -2.256 173.532 175.800 -0.020 0.000 1.083 476 F CA -2.832 55.154 58.000 -0.023 0.000 1.176 476 F CB 0.519 39.506 39.000 -0.022 0.000 1.432 476 F HN 0.378 nan 8.300 nan 0.000 0.482 477 P HA 0.105 nan 4.420 nan 0.000 0.268 477 P C 0.707 178.047 177.300 0.067 0.000 1.205 477 P CA 0.065 63.209 63.100 0.074 0.000 0.771 477 P CB 0.848 32.575 31.700 0.046 0.000 0.858 478 S N -0.305 115.421 115.700 0.044 0.000 2.562 478 S HA -0.008 4.462 4.470 0.001 0.000 0.221 478 S C 0.619 175.229 174.600 0.016 0.000 0.975 478 S CA -0.036 58.181 58.200 0.028 0.000 0.918 478 S CB -0.609 62.603 63.200 0.021 0.000 0.772 478 S HN 0.605 nan 8.310 nan 0.000 0.531 479 D N 0.000 120.410 120.400 0.016 0.000 6.856 479 D HA 0.000 4.641 4.640 0.001 0.000 0.175 479 D CA 0.000 54.006 54.000 0.010 0.000 0.868 479 D CB 0.000 40.804 40.800 0.008 0.000 0.688 479 D HN 0.000 nan 8.370 nan 0.000 0.683