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 1rqq_1_D DATA FIRST_RESID 402 DATA SEQUENCE LELSDYPWFH GTLSRVKAAQ LVLAGGPRSH GLFVIRQSET RPGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNXXGQCHV QHLWFQSVFD MLRHF 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 402 L HA 0.000 nan 4.340 nan 0.000 0.249 402 L C 0.000 176.903 176.870 0.055 0.000 1.165 402 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 402 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 403 E N 0.309 120.445 120.200 -0.107 0.000 2.207 403 E HA 0.308 4.693 4.350 0.059 0.000 0.270 403 E C 0.297 176.767 176.600 -0.217 0.000 0.927 403 E CA -0.530 55.841 56.400 -0.048 0.000 0.799 403 E CB 2.242 31.908 29.700 -0.055 0.000 1.172 403 E HN 0.108 nan 8.360 nan 0.000 0.404 404 L N 2.297 123.370 121.223 -0.250 0.000 2.149 404 L HA -0.349 4.027 4.340 0.059 0.000 0.223 404 L C 1.797 178.280 176.870 -0.644 0.000 1.089 404 L CA 2.242 56.745 54.840 -0.560 0.000 0.800 404 L CB -0.825 40.813 42.059 -0.701 0.000 0.897 404 L HN 0.547 nan 8.230 nan 0.000 0.443 405 S N -0.880 114.546 115.700 -0.457 0.000 2.419 405 S HA -0.129 4.377 4.470 0.059 0.000 0.233 405 S C 1.289 175.758 174.600 -0.218 0.000 1.016 405 S CA 1.205 59.277 58.200 -0.212 0.000 0.974 405 S CB -0.469 62.660 63.200 -0.117 0.000 0.786 405 S HN 0.579 nan 8.310 nan 0.000 0.492 406 D N 0.012 120.188 120.400 -0.374 0.000 2.340 406 D HA 0.087 4.763 4.640 0.059 0.000 0.220 406 D C -0.526 175.381 176.300 -0.655 0.000 1.039 406 D CA 0.330 54.052 54.000 -0.464 0.000 0.866 406 D CB 0.026 40.538 40.800 -0.479 0.000 0.913 406 D HN 0.398 nan 8.370 nan 0.000 0.523 407 Y N 0.932 120.893 120.300 -0.565 0.000 2.342 407 Y HA 0.205 4.786 4.550 0.052 0.000 0.334 407 Y C -1.177 174.210 175.900 -0.855 0.000 1.067 407 Y CA -2.315 55.246 58.100 -0.898 0.000 1.128 407 Y CB 1.154 38.548 38.460 -1.776 0.000 1.200 407 Y HN -0.208 nan 8.280 nan 0.000 0.464 408 P HA -0.149 nan 4.420 nan 0.000 0.223 408 P C 0.886 177.976 177.300 -0.350 0.000 1.151 408 P CA 1.590 64.407 63.100 -0.472 0.000 0.787 408 P CB 0.100 31.542 31.700 -0.430 0.000 0.788 409 W N -1.454 119.669 121.300 -0.295 0.000 3.256 409 W HA 0.257 4.948 4.660 0.052 0.000 0.269 409 W C 0.071 176.701 176.519 0.185 0.000 1.310 409 W CA -0.709 56.572 57.345 -0.107 0.000 1.673 409 W CB -1.247 28.075 29.460 -0.230 0.000 1.115 409 W HN -0.183 nan 8.180 nan 0.000 0.686 410 F N 2.959 122.848 119.950 -0.103 0.000 2.410 410 F HA 0.304 4.867 4.527 0.059 0.000 0.349 410 F C 0.738 176.576 175.800 0.062 0.000 1.117 410 F CA -0.431 57.581 58.000 0.020 0.000 1.104 410 F CB 0.654 39.477 39.000 -0.295 0.000 1.122 410 F HN -0.074 nan 8.300 nan 0.000 0.483 411 H N 5.383 123.967 119.070 -0.810 0.000 2.505 411 H HA 0.210 4.801 4.556 0.058 0.000 0.260 411 H C 1.287 176.183 175.328 -0.720 0.000 1.168 411 H CA -0.063 55.626 56.048 -0.598 0.000 0.945 411 H CB 0.310 29.901 29.762 -0.284 0.000 1.800 411 H HN 1.030 nan 8.280 nan 0.000 0.586 412 G N 1.800 109.847 108.800 -1.256 0.000 2.698 412 G HA2 -0.486 3.510 3.960 0.059 0.000 0.346 412 G HA3 -0.486 3.510 3.960 0.059 0.000 0.346 412 G C 1.417 176.167 174.900 -0.249 0.000 1.287 412 G CA 1.659 46.415 45.100 -0.574 0.000 0.990 412 G HN 0.480 nan 8.290 nan 0.000 0.545 413 T N -0.783 113.709 114.554 -0.104 0.000 3.324 413 T HA 0.476 4.862 4.350 0.059 0.000 0.250 413 T C 0.946 175.622 174.700 -0.041 0.000 1.059 413 T CA 0.657 62.730 62.100 -0.044 0.000 0.951 413 T CB -0.005 68.856 68.868 -0.013 0.000 1.030 413 T HN 0.915 nan 8.240 nan 0.000 0.576 414 L N 3.902 125.091 121.223 -0.056 0.000 2.559 414 L HA 0.259 4.635 4.340 0.059 0.000 0.274 414 L C 0.682 177.541 176.870 -0.019 0.000 1.205 414 L CA -0.043 54.781 54.840 -0.026 0.000 0.907 414 L CB 0.128 42.180 42.059 -0.013 0.000 1.153 414 L HN 0.490 nan 8.230 nan 0.000 0.490 415 S N 4.234 119.927 115.700 -0.011 0.000 2.573 415 S HA 0.088 4.593 4.470 0.059 0.000 0.277 415 S C 1.252 175.848 174.600 -0.006 0.000 1.346 415 S CA 0.229 58.422 58.200 -0.011 0.000 1.034 415 S CB 0.598 63.791 63.200 -0.010 0.000 0.879 415 S HN 0.870 nan 8.310 nan 0.000 0.528 416 R N 1.541 122.028 120.500 -0.022 0.000 2.096 416 R HA -0.047 4.328 4.340 0.059 0.000 0.235 416 R C 1.581 177.890 176.300 0.016 0.000 1.127 416 R CA 1.560 57.645 56.100 -0.026 0.000 0.968 416 R CB -1.275 28.918 30.300 -0.177 0.000 0.861 416 R HN 0.467 nan 8.270 nan 0.000 0.440 417 V N 1.462 121.370 119.914 -0.010 0.000 2.295 417 V HA -0.200 3.956 4.120 0.059 0.000 0.246 417 V C 2.333 178.439 176.094 0.020 0.000 1.049 417 V CA 2.122 64.427 62.300 0.008 0.000 1.024 417 V CB -0.503 31.317 31.823 -0.005 0.000 0.648 417 V HN 0.374 nan 8.190 nan 0.000 0.447 418 K N 0.016 120.423 120.400 0.010 0.000 2.148 418 K HA -0.062 4.294 4.320 0.059 0.000 0.204 418 K C 2.292 178.896 176.600 0.006 0.000 1.050 418 K CA 1.279 57.571 56.287 0.007 0.000 0.942 418 K CB -0.338 32.164 32.500 0.003 0.000 0.724 418 K HN 0.475 nan 8.250 nan 0.000 0.446 419 A N 1.597 124.426 122.820 0.014 0.000 1.902 419 A HA -0.111 4.245 4.320 0.059 0.000 0.217 419 A C 2.370 179.963 177.584 0.014 0.000 1.181 419 A CA 1.796 53.832 52.037 -0.000 0.000 0.623 419 A CB -0.571 18.446 19.000 0.028 0.000 0.818 419 A HN 0.318 nan 8.150 nan 0.000 0.443 420 A N -0.523 122.338 122.820 0.069 0.000 1.902 420 A HA -0.224 4.132 4.320 0.059 0.000 0.217 420 A C 2.119 179.705 177.584 0.004 0.000 1.181 420 A CA 1.677 53.738 52.037 0.040 0.000 0.623 420 A CB -0.628 18.433 19.000 0.103 0.000 0.818 420 A HN 0.661 nan 8.150 nan 0.000 0.443 421 Q N -0.666 119.140 119.800 0.010 0.000 2.061 421 Q HA -0.167 4.209 4.340 0.059 0.000 0.204 421 Q C 2.188 178.183 176.000 -0.008 0.000 0.984 421 Q CA 1.542 57.346 55.803 0.002 0.000 0.846 421 Q CB -0.409 28.332 28.738 0.004 0.000 0.902 421 Q HN 0.733 nan 8.270 nan 0.000 0.421 422 L N 0.946 122.160 121.223 -0.016 0.000 2.012 422 L HA -0.168 4.208 4.340 0.059 0.000 0.210 422 L C 2.278 179.128 176.870 -0.033 0.000 1.073 422 L CA 1.387 56.211 54.840 -0.027 0.000 0.748 422 L CB -0.190 41.836 42.059 -0.054 0.000 0.891 422 L HN 0.239 nan 8.230 nan 0.000 0.431 423 V N -3.072 116.819 119.914 -0.039 0.000 3.041 423 V HA -0.090 4.066 4.120 0.059 0.000 0.260 423 V C 1.957 178.039 176.094 -0.021 0.000 1.105 423 V CA 1.032 63.312 62.300 -0.032 0.000 1.125 423 V CB -0.338 31.470 31.823 -0.025 0.000 0.730 423 V HN 0.415 nan 8.190 nan 0.000 0.479 424 L N 0.733 121.944 121.223 -0.019 0.000 2.513 424 L HA 0.489 4.865 4.340 0.059 0.000 0.222 424 L C 1.688 178.555 176.870 -0.005 0.000 1.096 424 L CA 0.443 55.276 54.840 -0.012 0.000 0.857 424 L CB -0.247 41.804 42.059 -0.014 0.000 1.026 424 L HN 0.353 nan 8.230 nan 0.000 0.469 425 A N 0.710 123.527 122.820 -0.005 0.000 2.473 425 A HA 0.425 4.781 4.320 0.059 0.000 0.282 425 A C 1.156 178.741 177.584 0.001 0.000 1.163 425 A CA 0.881 52.918 52.037 -0.001 0.000 0.827 425 A CB -0.600 18.400 19.000 0.000 0.000 1.098 425 A HN 0.541 nan 8.150 nan 0.000 0.515 426 G N 1.502 110.304 108.800 0.004 0.000 2.273 426 G HA2 0.293 4.288 3.960 0.059 0.000 0.162 426 G HA3 0.293 4.288 3.960 0.059 0.000 0.162 426 G C 1.435 176.340 174.900 0.007 0.000 1.006 426 G CA 0.550 45.655 45.100 0.008 0.000 0.704 426 G HN 2.589 nan 8.290 nan 0.000 0.487 427 G N 0.789 109.591 108.800 0.004 0.000 2.574 427 G HA2 -0.141 3.855 3.960 0.059 0.000 0.295 427 G HA3 -0.141 3.855 3.960 0.059 0.000 0.295 427 G C -0.687 174.216 174.900 0.005 0.000 1.300 427 G CA 0.832 45.933 45.100 0.002 0.000 0.944 427 G HN 0.635 nan 8.290 nan 0.000 0.551 428 P HA 0.046 nan 4.420 nan 0.000 0.226 428 P C 2.136 179.436 177.300 -0.000 0.000 1.146 428 P CA 2.791 65.880 63.100 -0.019 0.000 0.773 428 P CB -0.311 31.356 31.700 -0.055 0.000 0.772 429 R N 0.235 120.742 120.500 0.011 0.000 2.075 429 R HA -0.050 4.326 4.340 0.059 0.000 0.232 429 R C 2.031 178.357 176.300 0.043 0.000 1.126 429 R CA 1.996 58.113 56.100 0.029 0.000 0.963 429 R CB -2.080 28.238 30.300 0.028 0.000 0.858 429 R HN 0.431 nan 8.270 nan 0.000 0.435 430 S N 0.312 116.030 115.700 0.030 0.000 2.763 430 S HA 0.074 4.580 4.470 0.059 0.000 0.237 430 S C 0.389 174.994 174.600 0.008 0.000 0.966 430 S CA -0.217 57.988 58.200 0.009 0.000 1.017 430 S CB -1.103 62.097 63.200 -0.000 0.000 0.780 430 S HN 0.761 nan 8.310 nan 0.000 0.476 431 H N 1.380 120.401 119.070 -0.081 0.000 3.094 431 H HA 0.387 4.979 4.556 0.060 0.000 0.320 431 H C 1.492 176.764 175.328 -0.093 0.000 1.000 431 H CA 1.693 57.680 56.048 -0.102 0.000 1.413 431 H CB -0.158 29.504 29.762 -0.167 0.000 1.405 431 H HN 0.362 nan 8.280 nan 0.000 0.586 432 G N 3.573 112.097 108.800 -0.460 0.000 2.279 432 G HA2 -0.269 3.727 3.960 0.059 0.000 0.223 432 G HA3 -0.269 3.727 3.960 0.059 0.000 0.223 432 G C 0.377 175.258 174.900 -0.033 0.000 1.015 432 G CA 0.000 44.909 45.100 -0.318 0.000 0.621 432 G HN 0.765 nan 8.290 nan 0.000 0.506 433 L N 1.390 122.594 121.223 -0.032 0.000 2.514 433 L HA 0.503 4.879 4.340 0.059 0.000 0.280 433 L C 0.684 177.642 176.870 0.148 0.000 1.223 433 L CA 0.676 55.517 54.840 0.001 0.000 0.864 433 L CB 0.209 42.241 42.059 -0.044 0.000 1.118 433 L HN 0.613 nan 8.230 nan 0.000 0.494 434 F N 3.381 123.324 119.950 -0.012 0.000 2.711 434 F HA 0.748 5.308 4.527 0.055 0.000 0.313 434 F C -1.246 174.544 175.800 -0.018 0.000 1.141 434 F CA -0.952 57.049 58.000 0.002 0.000 0.941 434 F CB 1.250 40.234 39.000 -0.028 0.000 1.349 434 F HN 0.239 nan 8.300 nan 0.000 0.464 435 V N -0.050 119.915 119.914 0.085 0.000 3.178 435 V HA 0.722 4.878 4.120 0.059 0.000 0.302 435 V C -1.619 174.568 176.094 0.155 0.000 1.262 435 V CA -0.872 61.390 62.300 -0.064 0.000 1.030 435 V CB 1.828 33.401 31.823 -0.416 0.000 1.074 435 V HN 0.896 nan 8.190 nan 0.000 0.438 436 I N 2.949 123.642 120.570 0.206 0.000 2.441 436 I HA 0.759 4.964 4.170 0.059 0.000 0.295 436 I C 0.137 176.311 176.117 0.095 0.000 0.994 436 I CA -0.299 61.130 61.300 0.216 0.000 1.144 436 I CB 1.813 40.059 38.000 0.411 0.000 1.314 436 I HN 1.077 nan 8.210 nan 0.000 0.445 437 R N 4.184 124.730 120.500 0.076 0.000 2.817 437 R HA 0.629 5.004 4.340 0.059 0.000 0.268 437 R C -1.258 175.102 176.300 0.100 0.000 1.027 437 R CA -1.019 55.057 56.100 -0.041 0.000 0.928 437 R CB 1.554 31.829 30.300 -0.041 0.000 1.228 437 R HN 0.448 nan 8.270 nan 0.000 0.469 438 Q N 1.058 120.902 119.800 0.073 0.000 2.286 438 Q HA 0.185 4.561 4.340 0.059 0.000 0.257 438 Q C -0.245 175.804 176.000 0.082 0.000 0.941 438 Q CA -0.458 55.427 55.803 0.136 0.000 0.912 438 Q CB 1.561 30.380 28.738 0.136 0.000 1.192 438 Q HN 0.562 nan 8.270 nan 0.000 0.410 439 S N 1.673 117.425 115.700 0.087 0.000 2.558 439 S HA -0.064 4.442 4.470 0.059 0.000 0.288 439 S C 0.772 175.393 174.600 0.036 0.000 1.318 439 S CA -0.010 58.224 58.200 0.057 0.000 1.056 439 S CB 0.540 63.775 63.200 0.059 0.000 0.853 439 S HN 0.648 nan 8.310 nan 0.000 0.505 440 E N 1.800 122.008 120.200 0.014 0.000 2.086 440 E HA -0.062 4.323 4.350 0.059 0.000 0.190 440 E C 2.001 178.604 176.600 0.006 0.000 0.975 440 E CA 1.446 57.849 56.400 0.004 0.000 0.813 440 E CB -0.134 29.556 29.700 -0.016 0.000 0.768 440 E HN 0.941 nan 8.360 nan 0.000 0.457 441 T N -0.577 113.979 114.554 0.003 0.000 2.764 441 T HA 0.025 4.411 4.350 0.059 0.000 0.243 441 T C 1.523 176.233 174.700 0.017 0.000 1.065 441 T CA 0.515 62.618 62.100 0.006 0.000 1.219 441 T CB -0.714 68.154 68.868 -0.000 0.000 0.918 441 T HN 0.067 nan 8.240 nan 0.000 0.409 442 R N 3.987 124.501 120.500 0.024 0.000 2.345 442 R HA 0.466 4.841 4.340 0.059 0.000 0.331 442 R C -2.359 173.965 176.300 0.041 0.000 1.067 442 R CA -1.732 54.387 56.100 0.032 0.000 0.962 442 R CB -1.402 28.920 30.300 0.037 0.000 0.987 442 R HN 0.668 nan 8.270 nan 0.000 0.451 443 P HA 0.217 nan 4.420 nan 0.000 0.271 443 P C 0.827 178.158 177.300 0.052 0.000 1.218 443 P CA 1.228 64.354 63.100 0.044 0.000 0.780 443 P CB 1.496 33.217 31.700 0.035 0.000 0.901 444 G N 1.877 110.716 108.800 0.064 0.000 2.320 444 G HA2 -0.230 3.765 3.960 0.059 0.000 0.242 444 G HA3 -0.230 3.765 3.960 0.059 0.000 0.242 444 G C 0.154 175.107 174.900 0.087 0.000 1.033 444 G CA 0.038 45.181 45.100 0.071 0.000 0.620 444 G HN 0.602 nan 8.290 nan 0.000 0.517 445 E N -0.308 119.943 120.200 0.085 0.000 2.312 445 E HA 0.581 4.967 4.350 0.059 0.000 0.259 445 E C -0.145 176.530 176.600 0.126 0.000 1.122 445 E CA -0.205 56.254 56.400 0.098 0.000 0.922 445 E CB 1.307 31.055 29.700 0.081 0.000 1.109 445 E HN 0.302 nan 8.360 nan 0.000 0.442 446 C N 0.653 120.041 119.300 0.145 0.000 2.771 446 C HA 0.690 5.185 4.460 0.059 0.000 0.333 446 C C -0.612 174.465 174.990 0.145 0.000 1.267 446 C CA -0.557 58.567 59.018 0.176 0.000 1.721 446 C CB 1.437 29.323 27.740 0.243 0.000 2.222 446 C HN 0.410 nan 8.230 nan 0.000 0.485 447 V N 1.942 121.942 119.914 0.143 0.000 2.841 447 V HA 0.518 4.673 4.120 0.059 0.000 0.310 447 V C -0.917 175.255 176.094 0.131 0.000 1.090 447 V CA -0.486 61.895 62.300 0.136 0.000 0.930 447 V CB 1.752 33.655 31.823 0.134 0.000 1.014 447 V HN 0.660 nan 8.190 nan 0.000 0.425 448 L N 3.746 125.047 121.223 0.130 0.000 2.276 448 L HA 0.710 5.086 4.340 0.059 0.000 0.286 448 L C -0.013 176.994 176.870 0.229 0.000 1.024 448 L CA 0.681 55.585 54.840 0.105 0.000 0.826 448 L CB 1.314 43.368 42.059 -0.008 0.000 1.211 448 L HN 0.720 nan 8.230 nan 0.000 0.422 449 T N 6.888 121.569 114.554 0.211 0.000 2.767 449 T HA 0.647 5.033 4.350 0.059 0.000 0.284 449 T C -0.637 174.199 174.700 0.227 0.000 0.973 449 T CA 0.006 62.182 62.100 0.126 0.000 0.996 449 T CB 0.294 69.211 68.868 0.081 0.000 0.927 449 T HN 0.493 nan 8.240 nan 0.000 0.456 450 F N 1.000 120.899 119.950 -0.086 0.000 2.643 450 F HA 0.686 5.250 4.527 0.063 0.000 0.314 450 F C -0.645 175.137 175.800 -0.030 0.000 1.096 450 F CA -1.433 56.561 58.000 -0.010 0.000 0.953 450 F CB 1.407 40.424 39.000 0.027 0.000 1.345 450 F HN 0.265 nan 8.300 nan 0.000 0.468 451 N N 1.842 120.614 118.700 0.121 0.000 2.426 451 N HA 0.238 5.013 4.740 0.059 0.000 0.257 451 N C -2.080 173.513 175.510 0.139 0.000 1.002 451 N CA -0.303 52.761 53.050 0.024 0.000 0.942 451 N CB 0.817 39.319 38.487 0.026 0.000 1.112 451 N HN 0.707 nan 8.380 nan 0.000 0.499 452 F N 3.572 123.505 119.950 -0.029 0.000 2.403 452 F HA 0.259 4.820 4.527 0.058 0.000 0.355 452 F C 0.554 176.480 175.800 0.211 0.000 1.119 452 F CA -0.272 57.835 58.000 0.178 0.000 1.007 452 F CB 0.609 39.678 39.000 0.116 0.000 1.194 452 F HN 0.584 nan 8.300 nan 0.000 0.443 453 Q N 4.389 124.159 119.800 -0.050 0.000 2.453 453 Q HA -0.251 4.125 4.340 0.059 0.000 0.294 453 Q C 1.144 177.122 176.000 -0.038 0.000 1.295 453 Q CA 0.995 56.669 55.803 -0.215 0.000 0.853 453 Q CB -1.544 27.013 28.738 -0.301 0.000 1.193 453 Q HN 1.334 nan 8.270 nan 0.000 0.461 454 G N -0.737 108.074 108.800 0.017 0.000 2.205 454 G HA2 -0.342 3.653 3.960 0.059 0.000 0.261 454 G HA3 -0.342 3.653 3.960 0.059 0.000 0.261 454 G C 0.033 174.939 174.900 0.010 0.000 0.980 454 G CA 0.655 45.760 45.100 0.009 0.000 0.632 454 G HN 0.313 nan 8.290 nan 0.000 0.533 455 K N 0.744 121.162 120.400 0.030 0.000 2.159 455 K HA 0.726 5.081 4.320 0.059 0.000 0.266 455 K C 0.351 176.904 176.600 -0.078 0.000 0.975 455 K CA 0.018 56.306 56.287 0.001 0.000 0.865 455 K CB 1.902 34.425 32.500 0.039 0.000 1.087 455 K HN 0.475 nan 8.250 nan 0.000 0.446 456 A N 3.349 126.093 122.820 -0.127 0.000 2.331 456 A HA 0.348 4.703 4.320 0.059 0.000 0.283 456 A C -0.567 176.755 177.584 -0.438 0.000 1.142 456 A CA -0.418 51.457 52.037 -0.271 0.000 0.812 456 A CB 0.345 19.232 19.000 -0.190 0.000 1.074 456 A HN 0.491 nan 8.150 nan 0.000 0.497 457 K N 2.026 121.962 120.400 -0.772 0.000 2.375 457 K HA 0.481 4.836 4.320 0.059 0.000 0.249 457 K C -1.242 174.882 176.600 -0.795 0.000 0.942 457 K CA -0.545 55.258 56.287 -0.806 0.000 0.806 457 K CB 1.676 33.432 32.500 -1.239 0.000 1.227 457 K HN 0.815 nan 8.250 nan 0.000 0.430 458 H N 1.900 120.914 119.070 -0.094 0.000 2.658 458 H HA 0.336 4.927 4.556 0.060 0.000 0.337 458 H C -0.890 174.501 175.328 0.105 0.000 1.009 458 H CA -0.917 55.153 56.048 0.037 0.000 1.231 458 H CB 1.867 31.636 29.762 0.013 0.000 1.508 458 H HN 0.134 nan 8.280 nan 0.000 0.517 459 L N 3.907 125.288 121.223 0.264 0.000 2.305 459 L HA 0.317 4.692 4.340 0.059 0.000 0.284 459 L C 0.270 177.234 176.870 0.157 0.000 1.013 459 L CA -0.424 54.540 54.840 0.207 0.000 0.819 459 L CB 0.938 43.129 42.059 0.219 0.000 1.227 459 L HN 0.472 nan 8.230 nan 0.000 0.417 460 R N 5.079 125.653 120.500 0.124 0.000 2.389 460 R HA 0.553 4.928 4.340 0.059 0.000 0.295 460 R C -0.958 175.404 176.300 0.103 0.000 1.075 460 R CA -0.293 55.869 56.100 0.104 0.000 1.005 460 R CB 0.505 30.853 30.300 0.079 0.000 0.987 460 R HN 0.510 nan 8.270 nan 0.000 0.452 461 L N 0.609 121.901 121.223 0.114 0.000 2.301 461 L HA 0.426 4.801 4.340 0.059 0.000 0.264 461 L C -0.068 176.870 176.870 0.113 0.000 1.016 461 L CA -0.893 54.023 54.840 0.126 0.000 0.821 461 L CB 2.219 44.379 42.059 0.169 0.000 1.346 461 L HN 0.505 nan 8.230 nan 0.000 0.429 462 S N 2.201 117.965 115.700 0.106 0.000 2.567 462 S HA 0.587 5.093 4.470 0.059 0.000 0.262 462 S C -0.453 174.215 174.600 0.113 0.000 1.237 462 S CA -0.335 57.918 58.200 0.089 0.000 1.093 462 S CB 0.350 63.586 63.200 0.059 0.000 1.095 462 S HN 0.322 nan 8.310 nan 0.000 0.489 463 L N 2.503 123.808 121.223 0.138 0.000 2.171 463 L HA 0.706 5.082 4.340 0.059 0.000 0.253 463 L C -0.198 176.763 176.870 0.152 0.000 1.054 463 L CA -0.203 54.741 54.840 0.173 0.000 0.927 463 L CB 1.050 43.259 42.059 0.249 0.000 1.513 463 L HN 0.548 nan 8.230 nan 0.000 0.471 468 Q N -2.701 117.102 119.800 0.006 0.000 2.360 468 Q HA -0.270 4.105 4.340 0.059 0.000 0.192 468 Q C 1.638 177.613 176.000 -0.042 0.000 0.615 468 Q CA 2.567 58.367 55.803 -0.006 0.000 1.355 468 Q CB -2.611 nan 28.738 nan 0.000 1.324 468 Q HN 1.826 nan 8.270 nan 0.000 0.885 469 C N -0.492 118.751 119.300 -0.095 0.000 2.906 469 C HA 0.358 4.854 4.460 0.059 0.000 0.274 469 C C 2.032 176.672 174.990 -0.582 0.000 1.257 469 C CA 0.352 59.218 59.018 -0.253 0.000 1.695 469 C CB -1.085 26.536 27.740 -0.199 0.000 1.958 469 C HN 0.864 nan 8.230 nan 0.000 0.619 470 H N 1.347 120.195 119.070 -0.371 0.000 2.319 470 H HA -0.123 4.466 4.556 0.054 0.000 0.299 470 H C 1.920 177.199 175.328 -0.082 0.000 1.092 470 H CA 2.284 58.211 56.048 -0.200 0.000 1.302 470 H CB -0.150 29.612 29.762 -0.001 0.000 1.373 470 H HN 0.186 nan 8.280 nan 0.000 0.497 471 V N 0.605 120.408 119.914 -0.184 0.000 2.407 471 V HA -0.263 3.893 4.120 0.059 0.000 0.248 471 V C 2.536 178.526 176.094 -0.173 0.000 1.055 471 V CA 2.171 64.361 62.300 -0.184 0.000 1.049 471 V CB -0.621 31.148 31.823 -0.091 0.000 0.662 471 V HN 0.526 nan 8.190 nan 0.000 0.455 472 Q N -0.656 119.037 119.800 -0.179 0.000 2.124 472 Q HA -0.224 4.152 4.340 0.059 0.000 0.202 472 Q C 2.188 178.129 176.000 -0.098 0.000 0.977 472 Q CA 1.899 57.600 55.803 -0.169 0.000 0.850 472 Q CB -0.165 28.524 28.738 -0.081 0.000 0.901 472 Q HN 0.789 nan 8.270 nan 0.000 0.429 473 H N -0.268 118.773 119.070 -0.049 0.000 2.353 473 H HA -0.136 4.453 4.556 0.056 0.000 0.300 473 H C 2.158 177.378 175.328 -0.180 0.000 1.090 473 H CA 1.200 57.228 56.048 -0.033 0.000 1.327 473 H CB 0.073 29.825 29.762 -0.016 0.000 1.383 473 H HN 0.253 nan 8.280 nan 0.000 0.508 474 L N 0.059 121.236 121.223 -0.076 0.000 2.017 474 L HA -0.237 4.139 4.340 0.059 0.000 0.208 474 L C 2.573 179.406 176.870 -0.061 0.000 1.073 474 L CA 1.141 55.944 54.840 -0.061 0.000 0.745 474 L CB -0.622 41.376 42.059 -0.101 0.000 0.894 474 L HN 0.574 nan 8.230 nan 0.000 0.432 475 W N 1.279 122.377 121.300 -0.338 0.000 2.317 475 W HA -0.317 4.371 4.660 0.046 0.000 0.318 475 W C 2.248 178.478 176.519 -0.481 0.000 1.227 475 W CA 1.502 58.579 57.345 -0.448 0.000 1.269 475 W CB -0.403 28.663 29.460 -0.657 0.000 1.155 475 W HN 0.056 nan 8.180 nan 0.000 0.484 476 F N 1.422 120.932 119.950 -0.732 0.000 2.216 476 F HA -0.234 4.330 4.527 0.061 0.000 0.300 476 F C 2.662 177.922 175.800 -0.900 0.000 1.085 476 F CA 1.972 59.284 58.000 -1.148 0.000 1.326 476 F CB -1.610 36.442 39.000 -1.580 0.000 1.027 476 F HN 0.021 nan 8.300 nan 0.000 0.497 477 Q N 0.946 120.542 119.800 -0.340 0.000 2.084 477 Q HA -0.167 4.208 4.340 0.059 0.000 0.202 477 Q C 2.340 178.403 176.000 0.104 0.000 0.978 477 Q CA 2.363 58.238 55.803 0.119 0.000 0.844 477 Q CB -0.541 28.383 28.738 0.309 0.000 0.898 477 Q HN 0.374 nan 8.270 nan 0.000 0.426 478 S N -1.358 114.298 115.700 -0.073 0.000 2.382 478 S HA -0.117 4.388 4.470 0.059 0.000 0.228 478 S C 1.964 176.458 174.600 -0.177 0.000 1.027 478 S CA 1.308 59.456 58.200 -0.086 0.000 0.991 478 S CB -0.770 62.378 63.200 -0.086 0.000 0.823 478 S HN 0.206 nan 8.310 nan 0.000 0.469 479 V N 1.129 120.816 119.914 -0.380 0.000 2.358 479 V HA -0.041 4.114 4.120 0.059 0.000 0.246 479 V C 2.130 178.215 176.094 -0.014 0.000 1.047 479 V CA 1.874 63.969 62.300 -0.341 0.000 1.035 479 V CB -1.087 30.343 31.823 -0.655 0.000 0.658 479 V HN 0.579 nan 8.190 nan 0.000 0.452 480 F N 1.544 121.492 119.950 -0.004 0.000 2.161 480 F HA -0.218 4.340 4.527 0.051 0.000 0.300 480 F C 2.130 177.920 175.800 -0.016 0.000 1.089 480 F CA 1.962 59.993 58.000 0.053 0.000 1.282 480 F CB -0.291 38.799 39.000 0.150 0.000 1.010 480 F HN 0.209 nan 8.300 nan 0.000 0.485 481 D N 0.308 120.724 120.400 0.027 0.000 2.117 481 D HA -0.202 4.473 4.640 0.059 0.000 0.197 481 D C 2.359 178.396 176.300 -0.439 0.000 0.987 481 D CA 1.691 55.586 54.000 -0.175 0.000 0.829 481 D CB -0.377 40.394 40.800 -0.049 0.000 0.961 481 D HN 0.372 nan 8.370 nan 0.000 0.460 482 M N 0.047 119.493 119.600 -0.257 0.000 2.159 482 M HA -0.110 4.405 4.480 0.059 0.000 0.263 482 M C 2.280 178.521 176.300 -0.099 0.000 1.063 482 M CA 0.817 56.020 55.300 -0.163 0.000 1.110 482 M CB -0.049 32.513 32.600 -0.064 0.000 1.374 482 M HN 0.012 nan 8.290 nan 0.000 0.411 483 L N -0.506 120.590 121.223 -0.213 0.000 1.976 483 L HA -0.251 4.124 4.340 0.059 0.000 0.209 483 L C 2.626 179.414 176.870 -0.137 0.000 1.071 483 L CA 1.481 56.181 54.840 -0.234 0.000 0.746 483 L CB -0.654 41.220 42.059 -0.307 0.000 0.890 483 L HN 0.304 nan 8.230 nan 0.000 0.432 484 R N -0.327 119.959 120.500 -0.358 0.000 2.244 484 R HA -0.209 4.167 4.340 0.059 0.000 0.252 484 R C 0.937 177.317 176.300 0.133 0.000 1.177 484 R CA 1.358 57.326 56.100 -0.221 0.000 1.004 484 R CB -0.337 29.757 30.300 -0.343 0.000 0.873 484 R HN 0.564 nan 8.270 nan 0.000 0.469 485 H N -1.467 117.651 119.070 0.080 0.000 2.727 485 H HA 0.128 4.715 4.556 0.052 0.000 0.312 485 H C -0.829 174.573 175.328 0.124 0.000 1.204 485 H CA -0.739 55.365 56.048 0.093 0.000 1.122 485 H CB 0.061 29.865 29.762 0.070 0.000 1.453 485 H HN 0.004 nan 8.280 nan 0.000 0.514 486 F N 0.000 119.980 119.950 0.050 0.000 2.286 486 F HA 0.000 4.560 4.527 0.054 0.000 0.279 486 F CA 0.000 58.011 58.000 0.019 0.000 1.383 486 F CB 0.000 39.002 39.000 0.003 0.000 1.145 486 F HN 0.000 nan 8.300 nan 0.000 0.574