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 3lhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI AAVDGSLKWP DATA SEQUENCE SNFIEACRNT QLAGSSELAA ECKTAAGQFV STKINLDDHI ANIDGTLKYE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.839 176.870 -0.052 0.000 1.165 1 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 1 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 2 G N 0.714 109.491 108.800 -0.038 0.000 2.523 2 G HA2 -0.290 3.672 3.960 0.003 0.000 0.271 2 G HA3 -0.290 3.672 3.960 0.003 0.000 0.271 2 G C 0.124 175.067 174.900 0.072 0.000 1.146 2 G CA 0.469 45.580 45.100 0.018 0.000 0.961 2 G HN 0.921 nan 8.290 nan 0.000 0.549 3 K N -1.104 119.350 120.400 0.089 0.000 3.339 3 K HA -0.283 4.039 4.320 0.003 0.000 0.299 3 K C 1.361 177.966 176.600 0.008 0.000 1.270 3 K CA 1.470 57.772 56.287 0.025 0.000 0.875 3 K CB -2.151 30.350 32.500 0.001 0.000 1.298 3 K HN 1.295 nan 8.250 nan 0.000 0.485 4 F N 0.943 120.904 119.950 0.017 0.000 2.154 4 F HA -0.232 4.297 4.527 0.003 0.000 0.301 4 F C 2.231 178.058 175.800 0.046 0.000 1.087 4 F CA 1.607 59.624 58.000 0.029 0.000 1.274 4 F CB -0.983 38.035 39.000 0.030 0.000 1.009 4 F HN 0.106 nan 8.300 nan 0.000 0.485 5 S N -0.544 114.417 115.700 -1.231 0.000 2.442 5 S HA -0.190 4.282 4.470 0.003 0.000 0.236 5 S C 1.769 176.175 174.600 -0.323 0.000 1.007 5 S CA 0.853 58.478 58.200 -0.959 0.000 0.965 5 S CB -0.699 61.980 63.200 -0.869 0.000 0.773 5 S HN 0.571 nan 8.310 nan 0.000 0.504 6 Q N 1.444 121.121 119.800 -0.206 0.000 2.224 6 Q HA -0.023 4.319 4.340 0.003 0.000 0.203 6 Q C 1.331 177.324 176.000 -0.013 0.000 0.970 6 Q CA 1.730 57.484 55.803 -0.082 0.000 0.865 6 Q CB -0.401 28.303 28.738 -0.056 0.000 0.922 6 Q HN 0.930 nan 8.270 nan 0.000 0.445 7 T N -3.823 110.743 114.554 0.020 0.000 3.442 7 T HA 0.405 4.757 4.350 0.003 0.000 0.295 7 T C 0.118 174.938 174.700 0.201 0.000 1.007 7 T CA -0.592 61.566 62.100 0.097 0.000 0.962 7 T CB -0.561 68.344 68.868 0.062 0.000 1.187 7 T HN -0.037 nan 8.240 nan 0.000 0.490 8 c N 1.503 120.221 118.600 0.197 0.000 2.971 8 c HA 0.974 5.546 4.570 0.003 0.000 0.310 8 c C -1.067 173.197 174.090 0.289 0.000 1.285 8 c CA -1.138 55.358 56.329 0.277 0.000 1.593 8 c CB 1.314 44.001 42.510 0.294 0.000 2.076 8 c HN 0.756 nan 8.230 nan 0.000 0.472 9 Y N -0.993 119.362 120.300 0.093 0.000 2.705 9 Y HA 0.619 5.170 4.550 0.003 0.000 0.332 9 Y C -0.106 175.810 175.900 0.026 0.000 1.221 9 Y CA -1.087 57.030 58.100 0.027 0.000 1.059 9 Y CB 0.170 38.610 38.460 -0.035 0.000 1.298 9 Y HN 0.602 nan 8.280 nan 0.000 0.459 10 N N -0.183 118.546 118.700 0.047 0.000 2.735 10 N HA -0.178 4.564 4.740 0.003 0.000 0.248 10 N C -1.068 174.413 175.510 -0.049 0.000 1.083 10 N CA 0.916 53.931 53.050 -0.058 0.000 0.703 10 N CB -1.265 37.063 38.487 -0.265 0.000 1.005 10 N HN 0.688 nan 8.380 nan 0.000 0.550 11 S N -0.185 115.538 115.700 0.039 0.000 2.576 11 S HA 0.689 5.161 4.470 0.003 0.000 0.276 11 S C 0.600 175.234 174.600 0.056 0.000 1.339 11 S CA 0.154 58.405 58.200 0.084 0.000 1.039 11 S CB 1.638 64.966 63.200 0.213 0.000 0.902 11 S HN 0.534 nan 8.310 nan 0.000 0.516 12 A N 2.300 125.144 122.820 0.039 0.000 2.574 12 A HA 0.728 5.050 4.320 0.003 0.000 0.297 12 A C -1.181 176.411 177.584 0.014 0.000 1.062 12 A CA -0.672 51.380 52.037 0.024 0.000 0.686 12 A CB 0.962 19.965 19.000 0.006 0.000 1.285 12 A HN 0.721 nan 8.150 nan 0.000 0.403 13 I N 1.128 121.706 120.570 0.014 0.000 2.378 13 I HA 0.499 4.671 4.170 0.003 0.000 0.291 13 I C -0.473 175.643 176.117 -0.003 0.000 0.992 13 I CA -0.543 60.758 61.300 0.002 0.000 1.154 13 I CB 2.046 40.050 38.000 0.007 0.000 1.315 13 I HN 0.697 nan 8.210 nan 0.000 0.448 14 Q N 4.397 124.191 119.800 -0.010 0.000 2.290 14 Q HA 0.588 4.930 4.340 0.003 0.000 0.269 14 Q C 0.132 176.124 176.000 -0.013 0.000 1.016 14 Q CA 0.384 56.181 55.803 -0.010 0.000 0.754 14 Q CB 1.914 30.647 28.738 -0.009 0.000 1.247 14 Q HN 0.848 nan 8.270 nan 0.000 0.451 15 G N 2.425 111.218 108.800 -0.013 0.000 2.596 15 G HA2 -0.375 3.587 3.960 0.003 0.000 0.304 15 G HA3 -0.375 3.587 3.960 0.003 0.000 0.304 15 G C 0.590 175.478 174.900 -0.021 0.000 1.189 15 G CA 0.745 45.835 45.100 -0.015 0.000 0.986 15 G HN 1.290 nan 8.290 nan 0.000 0.548 16 S N -0.575 115.111 115.700 -0.023 0.000 2.577 16 S HA 0.554 5.026 4.470 0.003 0.000 0.219 16 S C 0.375 174.957 174.600 -0.029 0.000 0.962 16 S CA 0.713 58.895 58.200 -0.029 0.000 0.921 16 S CB 0.664 63.847 63.200 -0.028 0.000 0.789 16 S HN 1.150 nan 8.310 nan 0.000 0.497 17 V N 2.731 122.629 119.914 -0.027 0.000 2.398 17 V HA 0.513 4.635 4.120 0.003 0.000 0.286 17 V C -0.417 175.655 176.094 -0.037 0.000 1.026 17 V CA -0.890 61.392 62.300 -0.031 0.000 0.868 17 V CB 1.349 33.156 31.823 -0.026 0.000 0.982 17 V HN 0.496 nan 8.190 nan 0.000 0.443 18 L N 5.461 126.651 121.223 -0.056 0.000 2.275 18 L HA 0.703 5.045 4.340 0.003 0.000 0.288 18 L C 0.130 176.952 176.870 -0.080 0.000 1.046 18 L CA 0.913 55.708 54.840 -0.075 0.000 0.805 18 L CB 1.549 43.524 42.059 -0.140 0.000 1.193 18 L HN 0.728 nan 8.230 nan 0.000 0.426 19 T N 3.572 118.093 114.554 -0.056 0.000 2.863 19 T HA 0.701 5.053 4.350 0.003 0.000 0.285 19 T C -0.899 173.778 174.700 -0.039 0.000 1.009 19 T CA -0.567 61.502 62.100 -0.051 0.000 0.989 19 T CB 1.526 70.371 68.868 -0.039 0.000 1.004 19 T HN 0.669 nan 8.240 nan 0.000 0.455 20 S N 0.773 116.447 115.700 -0.042 0.000 2.565 20 S HA 0.653 5.125 4.470 0.003 0.000 0.269 20 S C -1.340 173.222 174.600 -0.064 0.000 1.153 20 S CA -0.618 57.570 58.200 -0.020 0.000 0.835 20 S CB 1.716 64.983 63.200 0.111 0.000 1.122 20 S HN 0.619 nan 8.310 nan 0.000 0.462 21 T N 2.396 116.846 114.554 -0.173 0.000 2.772 21 T HA 0.572 4.924 4.350 0.003 0.000 0.288 21 T C -0.836 173.887 174.700 0.037 0.000 0.994 21 T CA -0.258 61.715 62.100 -0.212 0.000 0.951 21 T CB -0.056 68.420 68.868 -0.654 0.000 0.933 21 T HN 0.627 nan 8.240 nan 0.000 0.447 22 c N 2.891 121.633 118.600 0.237 0.000 2.561 22 c HA 0.458 5.031 4.570 0.003 0.000 0.319 22 c C 0.536 174.770 174.090 0.240 0.000 1.198 22 c CA -1.165 55.343 56.329 0.298 0.000 1.665 22 c CB 1.292 43.905 42.510 0.172 0.000 2.258 22 c HN 0.822 nan 8.230 nan 0.000 0.493 23 E N 1.643 121.868 120.200 0.042 0.000 2.360 23 E HA 0.185 4.537 4.350 0.003 0.000 0.269 23 E C -0.029 176.462 176.600 -0.182 0.000 1.022 23 E CA 0.190 56.360 56.400 -0.383 0.000 0.887 23 E CB 0.694 30.216 29.700 -0.298 0.000 0.990 23 E HN 0.458 nan 8.360 nan 0.000 0.426 24 R N 1.518 121.891 120.500 -0.211 0.000 2.532 24 R HA 0.158 4.500 4.340 0.003 0.000 0.272 24 R C 1.199 177.439 176.300 -0.099 0.000 1.032 24 R CA -0.451 55.587 56.100 -0.104 0.000 1.089 24 R CB 0.593 30.849 30.300 -0.073 0.000 1.098 24 R HN 0.507 nan 8.270 nan 0.000 0.526 25 T N 1.164 115.683 114.554 -0.058 0.000 2.699 25 T HA -0.206 4.146 4.350 0.003 0.000 0.268 25 T C 1.362 176.032 174.700 -0.051 0.000 1.036 25 T CA 2.158 64.230 62.100 -0.048 0.000 1.147 25 T CB -0.357 68.493 68.868 -0.030 0.000 0.862 25 T HN 0.757 nan 8.240 nan 0.000 0.446 26 N N 0.619 119.291 118.700 -0.048 0.000 2.521 26 N HA 0.268 5.010 4.740 0.003 0.000 0.188 26 N C 0.818 176.299 175.510 -0.048 0.000 1.146 26 N CA 0.105 53.132 53.050 -0.038 0.000 0.893 26 N CB 0.134 38.606 38.487 -0.025 0.000 0.975 26 N HN 0.474 nan 8.380 nan 0.000 0.451 27 G N -0.636 108.114 108.800 -0.083 0.000 2.663 27 G HA2 0.322 4.284 3.960 0.003 0.000 0.686 27 G HA3 0.322 4.284 3.960 0.003 0.000 0.686 27 G C 0.073 174.903 174.900 -0.117 0.000 1.288 27 G CA -0.493 44.544 45.100 -0.104 0.000 0.836 27 G HN 0.998 nan 8.290 nan 0.000 0.584 28 G N -1.056 107.666 108.800 -0.130 0.000 2.855 28 G HA2 0.288 4.250 3.960 0.003 0.000 0.352 28 G HA3 0.288 4.250 3.960 0.003 0.000 0.352 28 G C -0.468 174.304 174.900 -0.214 0.000 1.415 28 G CA 0.530 45.612 45.100 -0.029 0.000 0.871 28 G HN 1.937 nan 8.290 nan 0.000 0.543 29 Y N -0.231 120.109 120.300 0.067 0.000 2.609 29 Y HA 0.672 5.224 4.550 0.003 0.000 0.342 29 Y C 0.386 176.311 175.900 0.042 0.000 1.058 29 Y CA -0.557 57.589 58.100 0.075 0.000 1.055 29 Y CB 2.675 41.214 38.460 0.133 0.000 1.292 29 Y HN 0.941 nan 8.280 nan 0.000 0.476 30 N N -0.618 118.201 118.700 0.199 0.000 2.235 30 N HA 0.490 5.232 4.740 0.003 0.000 0.293 30 N C -1.849 173.706 175.510 0.074 0.000 1.083 30 N CA -0.410 52.702 53.050 0.103 0.000 0.801 30 N CB 1.877 40.399 38.487 0.058 0.000 1.559 30 N HN 0.514 nan 8.380 nan 0.000 0.472 31 T N 1.409 115.980 114.554 0.028 0.000 2.795 31 T HA 0.666 5.018 4.350 0.003 0.000 0.282 31 T C -0.627 174.067 174.700 -0.009 0.000 0.980 31 T CA -0.475 61.617 62.100 -0.012 0.000 1.012 31 T CB 0.625 69.470 68.868 -0.038 0.000 0.936 31 T HN 0.625 nan 8.240 nan 0.000 0.457 32 S N 1.584 117.274 115.700 -0.018 0.000 2.638 32 S HA 0.874 5.346 4.470 0.003 0.000 0.274 32 S C -0.756 173.821 174.600 -0.038 0.000 1.157 32 S CA -0.893 57.294 58.200 -0.022 0.000 0.826 32 S CB 1.869 65.060 63.200 -0.015 0.000 1.139 32 S HN 0.803 nan 8.310 nan 0.000 0.474 33 S N 0.466 116.143 115.700 -0.039 0.000 2.599 33 S HA 0.825 5.298 4.470 0.003 0.000 0.287 33 S C -1.007 173.561 174.600 -0.053 0.000 1.105 33 S CA -0.821 57.349 58.200 -0.050 0.000 0.899 33 S CB 1.400 64.577 63.200 -0.038 0.000 1.100 33 S HN 1.226 nan 8.310 nan 0.000 0.482 34 I N 1.355 121.886 120.570 -0.065 0.000 2.534 34 I HA 0.407 4.579 4.170 0.003 0.000 0.288 34 I C -1.740 174.350 176.117 -0.044 0.000 1.077 34 I CA -0.451 60.816 61.300 -0.055 0.000 1.051 34 I CB 1.839 39.795 38.000 -0.073 0.000 1.234 34 I HN 0.782 nan 8.210 nan 0.000 0.425 35 D N 7.356 127.738 120.400 -0.029 0.000 2.339 35 D HA 0.254 4.896 4.640 0.003 0.000 0.241 35 D C 0.577 176.867 176.300 -0.015 0.000 1.183 35 D CA -0.020 53.966 54.000 -0.023 0.000 0.859 35 D CB 1.206 41.995 40.800 -0.019 0.000 1.067 35 D HN 0.554 nan 8.370 nan 0.000 0.484 36 L N 3.581 124.794 121.223 -0.017 0.000 2.591 36 L HA 0.075 4.417 4.340 0.003 0.000 0.228 36 L C 1.942 178.800 176.870 -0.019 0.000 1.133 36 L CA -0.195 54.643 54.840 -0.003 0.000 0.880 36 L CB -0.318 41.734 42.059 -0.012 0.000 1.033 36 L HN 0.288 nan 8.230 nan 0.000 0.450 37 N N 0.750 119.435 118.700 -0.026 0.000 2.149 37 N HA -0.200 4.542 4.740 0.003 0.000 0.188 37 N C 1.987 177.475 175.510 -0.037 0.000 1.019 37 N CA 1.851 54.881 53.050 -0.033 0.000 0.857 37 N CB 0.080 38.551 38.487 -0.027 0.000 0.997 37 N HN 0.375 nan 8.380 nan 0.000 0.426 38 S N -1.294 114.386 115.700 -0.032 0.000 2.548 38 S HA 0.067 4.539 4.470 0.003 0.000 0.215 38 S C 1.754 176.341 174.600 -0.021 0.000 0.976 38 S CA 0.521 58.694 58.200 -0.045 0.000 0.908 38 S CB -0.134 63.035 63.200 -0.052 0.000 0.781 38 S HN 0.125 nan 8.310 nan 0.000 0.519 39 V N -0.481 119.438 119.914 0.009 0.000 2.599 39 V HA 0.453 4.575 4.120 0.003 0.000 0.237 39 V C 1.154 177.286 176.094 0.062 0.000 1.081 39 V CA -0.186 62.153 62.300 0.066 0.000 1.107 39 V CB -0.911 30.993 31.823 0.135 0.000 0.808 39 V HN 0.389 nan 8.190 nan 0.000 0.486 40 I N 2.137 122.697 120.570 -0.016 0.000 2.588 40 I HA 0.496 4.668 4.170 0.003 0.000 0.283 40 I C 0.410 176.454 176.117 -0.120 0.000 1.119 40 I CA 0.370 61.572 61.300 -0.163 0.000 1.419 40 I CB 0.914 38.722 38.000 -0.320 0.000 1.394 40 I HN 0.427 nan 8.210 nan 0.000 0.562 41 A N 5.328 128.073 122.820 -0.125 0.000 2.337 41 A HA 0.859 5.181 4.320 0.003 0.000 0.331 41 A C -0.449 177.076 177.584 -0.100 0.000 1.137 41 A CA -0.638 51.349 52.037 -0.084 0.000 0.807 41 A CB 1.421 20.394 19.000 -0.046 0.000 1.250 41 A HN 0.777 nan 8.150 nan 0.000 0.468 42 A N 1.231 124.008 122.820 -0.072 0.000 2.258 42 A HA 0.604 4.926 4.320 0.003 0.000 0.316 42 A C -0.801 176.756 177.584 -0.044 0.000 1.279 42 A CA -0.371 51.628 52.037 -0.064 0.000 0.876 42 A CB 0.302 19.270 19.000 -0.053 0.000 1.170 42 A HN 1.086 nan 8.150 nan 0.000 0.520 43 V N 3.231 123.120 119.914 -0.042 0.000 2.376 43 V HA 0.297 4.419 4.120 0.003 0.000 0.287 43 V C 0.154 176.234 176.094 -0.024 0.000 1.015 43 V CA -0.144 62.140 62.300 -0.027 0.000 0.834 43 V CB 0.936 32.745 31.823 -0.023 0.000 1.001 43 V HN 1.067 nan 8.190 nan 0.000 0.428 44 D N 4.441 124.831 120.400 -0.018 0.000 2.686 44 D HA -0.185 4.457 4.640 0.003 0.000 0.235 44 D C 1.250 177.539 176.300 -0.018 0.000 1.160 44 D CA 2.124 56.115 54.000 -0.014 0.000 0.645 44 D CB -1.037 39.757 40.800 -0.011 0.000 1.039 44 D HN 1.490 nan 8.370 nan 0.000 0.423 45 G N -1.463 107.323 108.800 -0.023 0.000 2.175 45 G HA2 -0.192 3.770 3.960 0.003 0.000 0.244 45 G HA3 -0.192 3.770 3.960 0.003 0.000 0.244 45 G C 0.194 175.074 174.900 -0.033 0.000 0.982 45 G CA 0.652 45.737 45.100 -0.025 0.000 0.641 45 G HN 1.217 nan 8.290 nan 0.000 0.527 46 S N -0.223 115.454 115.700 -0.039 0.000 2.532 46 S HA 0.734 5.206 4.470 0.003 0.000 0.299 46 S C 0.204 174.758 174.600 -0.077 0.000 1.105 46 S CA -0.756 57.414 58.200 -0.050 0.000 1.018 46 S CB 0.892 64.069 63.200 -0.038 0.000 1.021 46 S HN 0.571 nan 8.310 nan 0.000 0.483 47 L N 5.073 126.232 121.223 -0.107 0.000 2.367 47 L HA 0.486 4.828 4.340 0.003 0.000 0.275 47 L C 0.226 176.963 176.870 -0.222 0.000 1.129 47 L CA -0.145 54.590 54.840 -0.175 0.000 0.839 47 L CB 0.414 42.347 42.059 -0.210 0.000 1.133 47 L HN 0.515 nan 8.230 nan 0.000 0.453 48 K N 2.504 122.751 120.400 -0.255 0.000 2.482 48 K HA 0.365 4.687 4.320 0.003 0.000 0.257 48 K C -1.542 174.875 176.600 -0.305 0.000 0.969 48 K CA -0.617 55.535 56.287 -0.224 0.000 0.842 48 K CB 1.740 34.198 32.500 -0.070 0.000 1.359 48 K HN 0.349 nan 8.250 nan 0.000 0.441 49 W N 3.547 124.847 121.300 0.001 0.000 2.357 49 W HA 0.256 4.916 4.660 0.000 0.000 0.317 49 W C -1.285 175.234 176.519 0.000 0.000 1.101 49 W CA -1.411 55.934 57.345 -0.001 0.000 1.380 49 W CB 0.729 30.190 29.460 0.002 0.000 1.266 49 W HN 0.449 nan 8.180 nan 0.000 0.419 50 P HA -0.096 nan 4.420 nan 0.000 0.219 50 P C 0.322 177.693 177.300 0.118 0.000 1.154 50 P CA 1.280 64.450 63.100 0.117 0.000 0.826 50 P CB 0.290 32.033 31.700 0.071 0.000 0.795 51 S N -0.518 115.257 115.700 0.125 0.000 3.349 51 S HA -0.137 4.335 4.470 0.003 0.000 0.854 51 S C -0.176 174.467 174.600 0.071 0.000 1.140 51 S CA -0.544 57.705 58.200 0.082 0.000 1.044 51 S CB -2.271 60.967 63.200 0.063 0.000 0.716 51 S HN 0.258 nan 8.310 nan 0.000 0.271 52 N N 2.479 121.199 118.700 0.033 0.000 2.294 52 N HA 0.090 4.832 4.740 0.003 0.000 0.263 52 N C 1.149 176.665 175.510 0.010 0.000 1.281 52 N CA 0.690 53.740 53.050 -0.000 0.000 0.846 52 N CB -0.383 38.057 38.487 -0.078 0.000 1.061 52 N HN 0.822 nan 8.380 nan 0.000 0.478 53 F N 1.247 121.207 119.950 0.016 0.000 2.365 53 F HA 0.036 4.565 4.527 0.003 0.000 0.300 53 F C 1.627 177.448 175.800 0.035 0.000 1.090 53 F CA 0.357 58.371 58.000 0.024 0.000 1.408 53 F CB -0.209 38.805 39.000 0.022 0.000 1.060 53 F HN 0.366 nan 8.300 nan 0.000 0.534 54 I N 1.323 121.477 120.570 -0.694 0.000 2.916 54 I HA -0.134 4.038 4.170 0.003 0.000 0.267 54 I C 1.692 177.720 176.117 -0.148 0.000 1.263 54 I CA 0.959 61.974 61.300 -0.473 0.000 1.471 54 I CB -0.794 36.892 38.000 -0.523 0.000 1.089 54 I HN 0.242 nan 8.210 nan 0.000 0.468 55 E N -0.205 119.943 120.200 -0.086 0.000 2.502 55 E HA 0.099 4.451 4.350 0.003 0.000 0.194 55 E C 1.499 178.121 176.600 0.038 0.000 1.062 55 E CA 0.628 57.018 56.400 -0.016 0.000 0.867 55 E CB 0.100 29.794 29.700 -0.011 0.000 0.888 55 E HN 0.504 nan 8.360 nan 0.000 0.510 56 A N -0.358 122.507 122.820 0.074 0.000 2.653 56 A HA 0.235 4.557 4.320 0.003 0.000 0.248 56 A C 0.183 177.879 177.584 0.187 0.000 1.211 56 A CA -0.328 51.764 52.037 0.091 0.000 0.991 56 A CB 0.438 19.471 19.000 0.056 0.000 1.252 56 A HN 0.186 nan 8.150 nan 0.000 0.593 57 C N 0.337 119.779 119.300 0.236 0.000 2.802 57 C HA 0.855 5.317 4.460 0.003 0.000 0.307 57 C C -0.016 175.115 174.990 0.234 0.000 1.222 57 C CA -0.942 58.264 59.018 0.313 0.000 1.580 57 C CB 1.730 29.665 27.740 0.325 0.000 2.119 57 C HN 0.725 nan 8.230 nan 0.000 0.479 58 R N 1.108 121.726 120.500 0.197 0.000 2.867 58 R HA 0.555 4.897 4.340 0.003 0.000 0.268 58 R C -0.245 176.083 176.300 0.047 0.000 1.014 58 R CA -0.417 55.708 56.100 0.042 0.000 0.946 58 R CB 0.695 30.910 30.300 -0.142 0.000 1.208 58 R HN 0.919 nan 8.270 nan 0.000 0.477 59 N N 0.602 119.311 118.700 0.014 0.000 2.727 59 N HA -0.177 4.565 4.740 0.003 0.000 0.251 59 N C -0.952 174.593 175.510 0.058 0.000 1.040 59 N CA 0.673 53.735 53.050 0.019 0.000 0.712 59 N CB -0.378 38.108 38.487 -0.001 0.000 0.912 59 N HN 0.835 nan 8.380 nan 0.000 0.545 60 T N -0.775 113.828 114.554 0.083 0.000 2.901 60 T HA 0.331 4.683 4.350 0.003 0.000 0.301 60 T C 0.042 174.788 174.700 0.077 0.000 1.012 60 T CA 0.078 62.248 62.100 0.115 0.000 1.135 60 T CB 1.697 70.675 68.868 0.183 0.000 0.936 60 T HN 0.331 nan 8.240 nan 0.000 0.539 61 Q N 1.041 120.882 119.800 0.069 0.000 2.456 61 Q HA 0.524 4.866 4.340 0.003 0.000 0.284 61 Q C -1.467 174.559 176.000 0.043 0.000 1.061 61 Q CA -1.188 54.644 55.803 0.048 0.000 0.799 61 Q CB 2.486 31.245 28.738 0.035 0.000 1.445 61 Q HN 0.705 nan 8.270 nan 0.000 0.411 62 L N 1.461 122.705 121.223 0.035 0.000 2.281 62 L HA 0.621 4.963 4.340 0.003 0.000 0.285 62 L C -1.072 175.811 176.870 0.021 0.000 1.074 62 L CA 0.190 55.047 54.840 0.028 0.000 0.817 62 L CB 0.809 42.884 42.059 0.027 0.000 1.168 62 L HN 0.702 nan 8.230 nan 0.000 0.434 63 A N 4.538 127.369 122.820 0.018 0.000 2.271 63 A HA 0.725 5.047 4.320 0.003 0.000 0.317 63 A C 0.745 178.336 177.584 0.010 0.000 1.245 63 A CA 0.199 52.244 52.037 0.014 0.000 0.857 63 A CB 0.138 19.146 19.000 0.013 0.000 1.175 63 A HN 1.517 nan 8.150 nan 0.000 0.512 64 G N 2.054 110.859 108.800 0.009 0.000 2.574 64 G HA2 -0.253 3.709 3.960 0.003 0.000 0.286 64 G HA3 -0.253 3.709 3.960 0.003 0.000 0.286 64 G C 1.228 176.132 174.900 0.007 0.000 1.212 64 G CA 1.249 46.353 45.100 0.006 0.000 0.979 64 G HN 2.053 nan 8.290 nan 0.000 0.557 65 S N -1.028 114.675 115.700 0.005 0.000 2.503 65 S HA 0.411 4.883 4.470 0.003 0.000 0.215 65 S C 1.641 176.245 174.600 0.006 0.000 1.003 65 S CA 1.421 59.624 58.200 0.005 0.000 0.910 65 S CB 0.367 63.568 63.200 0.002 0.000 0.790 65 S HN 2.191 nan 8.310 nan 0.000 0.514 66 S N -0.362 115.341 115.700 0.005 0.000 2.800 66 S HA 0.272 4.744 4.470 0.003 0.000 0.266 66 S C -0.375 174.228 174.600 0.005 0.000 1.029 66 S CA -0.569 57.633 58.200 0.004 0.000 1.302 66 S CB 0.163 63.362 63.200 -0.002 0.000 1.212 66 S HN 0.252 nan 8.310 nan 0.000 0.683 67 E N 1.716 121.920 120.200 0.005 0.000 2.216 67 E HA 0.400 4.752 4.350 0.003 0.000 0.279 67 E C -1.143 175.461 176.600 0.006 0.000 0.997 67 E CA -0.634 55.767 56.400 0.003 0.000 0.817 67 E CB 2.189 31.890 29.700 0.002 0.000 1.096 67 E HN 0.368 nan 8.360 nan 0.000 0.393 68 L N 2.234 123.455 121.223 -0.003 0.000 2.265 68 L HA 0.472 4.814 4.340 0.003 0.000 0.288 68 L C -0.792 176.075 176.870 -0.005 0.000 1.058 68 L CA -0.209 54.629 54.840 -0.004 0.000 0.809 68 L CB 0.847 42.882 42.059 -0.041 0.000 1.179 68 L HN 0.527 nan 8.230 nan 0.000 0.429 69 A N 4.394 127.226 122.820 0.020 0.000 2.340 69 A HA 1.017 5.339 4.320 0.003 0.000 0.331 69 A C -0.602 177.015 177.584 0.055 0.000 1.140 69 A CA 0.098 52.152 52.037 0.028 0.000 0.801 69 A CB 1.351 20.368 19.000 0.028 0.000 1.234 69 A HN 1.334 nan 8.150 nan 0.000 0.469 70 A N 1.225 124.085 122.820 0.067 0.000 2.581 70 A HA 0.727 5.049 4.320 0.003 0.000 0.290 70 A C -1.272 176.381 177.584 0.115 0.000 1.119 70 A CA -0.636 51.465 52.037 0.107 0.000 0.670 70 A CB 0.833 19.932 19.000 0.165 0.000 1.280 70 A HN 0.741 nan 8.150 nan 0.000 0.425 71 E N -0.276 120.016 120.200 0.154 0.000 2.158 71 E HA 0.510 4.862 4.350 0.003 0.000 0.271 71 E C -1.232 175.593 176.600 0.374 0.000 0.911 71 E CA -0.378 56.153 56.400 0.218 0.000 0.767 71 E CB 2.005 31.811 29.700 0.176 0.000 1.120 71 E HN 0.648 nan 8.360 nan 0.000 0.405 72 C N 3.835 123.307 119.300 0.287 0.000 2.498 72 C HA 0.375 4.837 4.460 0.003 0.000 0.316 72 C C -0.468 174.429 174.990 -0.156 0.000 1.209 72 C CA -0.826 58.281 59.018 0.148 0.000 1.518 72 C CB 0.494 28.287 27.740 0.088 0.000 2.147 72 C HN 0.813 nan 8.230 nan 0.000 0.483 73 K N 3.765 123.874 120.400 -0.485 0.000 2.339 73 K HA 0.351 4.673 4.320 0.003 0.000 0.286 73 K C 0.668 177.070 176.600 -0.329 0.000 1.050 73 K CA 0.136 55.953 56.287 -0.782 0.000 0.956 73 K CB 0.776 32.752 32.500 -0.874 0.000 0.990 73 K HN 0.907 nan 8.250 nan 0.000 0.475 74 T N 0.956 115.355 114.554 -0.258 0.000 2.816 74 T HA 0.240 4.592 4.350 0.003 0.000 0.282 74 T C 1.409 176.041 174.700 -0.113 0.000 0.993 74 T CA -0.193 61.828 62.100 -0.132 0.000 0.994 74 T CB 1.416 70.233 68.868 -0.087 0.000 1.025 74 T HN 0.570 nan 8.240 nan 0.000 0.529 75 A N 0.739 123.519 122.820 -0.067 0.000 1.978 75 A HA 0.160 4.482 4.320 0.003 0.000 0.220 75 A C 2.552 180.109 177.584 -0.046 0.000 1.170 75 A CA 1.725 53.733 52.037 -0.048 0.000 0.636 75 A CB -1.470 17.513 19.000 -0.027 0.000 0.810 75 A HN 1.248 nan 8.150 nan 0.000 0.448 76 A N -2.185 120.608 122.820 -0.046 0.000 2.119 76 A HA 0.371 4.693 4.320 0.003 0.000 0.217 76 A C 1.909 179.468 177.584 -0.042 0.000 1.153 76 A CA 1.513 53.530 52.037 -0.034 0.000 0.692 76 A CB -0.649 18.336 19.000 -0.024 0.000 0.799 76 A HN 1.838 nan 8.150 nan 0.000 0.458 77 G N -1.368 107.384 108.800 -0.080 0.000 2.192 77 G HA2 -0.198 3.764 3.960 0.003 0.000 0.193 77 G HA3 -0.198 3.764 3.960 0.003 0.000 0.193 77 G C 0.151 174.985 174.900 -0.109 0.000 0.999 77 G CA 0.180 45.224 45.100 -0.093 0.000 0.659 77 G HN 1.078 nan 8.290 nan 0.000 0.503 78 Q N 0.047 119.788 119.800 -0.098 0.000 2.214 78 Q HA 0.711 5.053 4.340 0.003 0.000 0.251 78 Q C -0.961 174.963 176.000 -0.128 0.000 0.936 78 Q CA -0.855 54.933 55.803 -0.025 0.000 0.894 78 Q CB 1.127 29.877 28.738 0.020 0.000 1.252 78 Q HN 0.131 nan 8.270 nan 0.000 0.448 79 F N 1.673 121.633 119.950 0.017 0.000 2.411 79 F HA 0.345 4.875 4.527 0.004 0.000 0.350 79 F C 0.239 176.051 175.800 0.019 0.000 1.114 79 F CA -0.418 57.594 58.000 0.021 0.000 1.135 79 F CB 1.619 40.632 39.000 0.021 0.000 1.120 79 F HN 0.454 nan 8.300 nan 0.000 0.495 80 V N -0.383 119.613 119.914 0.137 0.000 2.960 80 V HA 0.652 4.774 4.120 0.003 0.000 0.315 80 V C -0.163 175.991 176.094 0.100 0.000 1.087 80 V CA -1.008 61.349 62.300 0.094 0.000 0.982 80 V CB 1.569 33.417 31.823 0.041 0.000 1.039 80 V HN 0.591 nan 8.190 nan 0.000 0.437 81 S N 1.626 117.371 115.700 0.074 0.000 2.549 81 S HA 0.594 5.066 4.470 0.003 0.000 0.279 81 S C 0.060 174.688 174.600 0.047 0.000 1.321 81 S CA 0.078 58.316 58.200 0.063 0.000 1.054 81 S CB 0.887 64.115 63.200 0.046 0.000 0.899 81 S HN 1.190 nan 8.310 nan 0.000 0.497 82 T N 1.893 116.474 114.554 0.046 0.000 2.868 82 T HA 0.644 4.996 4.350 0.003 0.000 0.306 82 T C -1.900 172.810 174.700 0.017 0.000 1.224 82 T CA -0.920 61.196 62.100 0.027 0.000 1.012 82 T CB 1.005 69.888 68.868 0.024 0.000 1.221 82 T HN 0.780 nan 8.240 nan 0.000 0.499 83 K N 2.243 122.644 120.400 0.002 0.000 2.555 83 K HA 0.805 5.127 4.320 0.003 0.000 0.279 83 K C -1.793 174.795 176.600 -0.020 0.000 0.986 83 K CA -1.071 55.212 56.287 -0.008 0.000 0.880 83 K CB 2.153 34.654 32.500 0.001 0.000 1.474 83 K HN 0.607 nan 8.250 nan 0.000 0.433 84 I N 1.124 121.676 120.570 -0.029 0.000 2.692 84 I HA 0.264 4.436 4.170 0.003 0.000 0.293 84 I C -1.700 174.408 176.117 -0.014 0.000 1.200 84 I CA -0.833 60.451 61.300 -0.026 0.000 1.036 84 I CB 2.369 40.337 38.000 -0.053 0.000 1.258 84 I HN 0.783 nan 8.210 nan 0.000 0.421 85 N N 7.100 125.799 118.700 -0.003 0.000 2.402 85 N HA 0.245 4.987 4.740 0.003 0.000 0.252 85 N C 0.703 176.217 175.510 0.007 0.000 1.118 85 N CA 0.027 53.076 53.050 -0.003 0.000 0.945 85 N CB 0.822 39.303 38.487 -0.010 0.000 1.147 85 N HN 0.688 nan 8.380 nan 0.000 0.495 86 L N 1.730 122.958 121.223 0.009 0.000 2.265 86 L HA -0.111 4.231 4.340 0.003 0.000 0.215 86 L C 1.095 177.971 176.870 0.010 0.000 1.117 86 L CA 0.699 55.554 54.840 0.026 0.000 0.782 86 L CB -0.121 41.955 42.059 0.028 0.000 0.914 86 L HN 0.427 nan 8.230 nan 0.000 0.441 87 D N 0.180 120.573 120.400 -0.013 0.000 2.351 87 D HA -0.160 4.482 4.640 0.003 0.000 0.216 87 D C 1.580 177.829 176.300 -0.085 0.000 0.968 87 D CA 0.809 54.785 54.000 -0.039 0.000 0.899 87 D CB -0.076 40.702 40.800 -0.037 0.000 0.907 87 D HN 0.319 nan 8.370 nan 0.000 0.514 88 D N -0.737 119.611 120.400 -0.087 0.000 2.178 88 D HA -0.116 4.527 4.640 0.003 0.000 0.201 88 D C 1.451 177.474 176.300 -0.462 0.000 0.980 88 D CA 1.125 54.993 54.000 -0.219 0.000 0.842 88 D CB 0.096 40.832 40.800 -0.106 0.000 0.948 88 D HN 0.461 nan 8.370 nan 0.000 0.472 89 H N -1.907 117.079 119.070 -0.140 0.000 3.787 89 H HA 0.168 4.726 4.556 0.004 0.000 0.262 89 H C 0.009 175.146 175.328 -0.317 0.000 1.181 89 H CA -0.255 55.605 56.048 -0.313 0.000 1.159 89 H CB 1.725 31.214 29.762 -0.454 0.000 1.563 89 H HN -0.021 nan 8.280 nan 0.000 0.699 90 I N 2.146 122.691 120.570 -0.042 0.000 2.321 90 I HA 0.456 4.628 4.170 0.003 0.000 0.291 90 I C 0.598 176.698 176.117 -0.029 0.000 0.998 90 I CA -0.516 60.779 61.300 -0.009 0.000 1.227 90 I CB 0.916 38.945 38.000 0.048 0.000 1.368 90 I HN 0.004 nan 8.210 nan 0.000 0.466 91 A N 5.640 128.444 122.820 -0.027 0.000 2.337 91 A HA 0.560 4.882 4.320 0.003 0.000 0.331 91 A C -0.094 177.487 177.584 -0.004 0.000 1.137 91 A CA -0.673 51.348 52.037 -0.026 0.000 0.807 91 A CB 0.988 19.965 19.000 -0.038 0.000 1.250 91 A HN 0.657 nan 8.150 nan 0.000 0.468 92 N N 1.992 120.689 118.700 -0.006 0.000 2.439 92 N HA 0.207 4.949 4.740 0.003 0.000 0.243 92 N C -0.928 174.582 175.510 -0.000 0.000 1.088 92 N CA -0.289 52.762 53.050 0.001 0.000 0.940 92 N CB 0.020 38.506 38.487 -0.000 0.000 1.180 92 N HN 0.392 nan 8.380 nan 0.000 0.505 93 I N 2.871 123.444 120.570 0.005 0.000 2.307 93 I HA 0.130 4.302 4.170 0.003 0.000 0.287 93 I C 0.518 176.639 176.117 0.007 0.000 1.054 93 I CA -0.215 61.088 61.300 0.005 0.000 1.218 93 I CB -0.030 37.976 38.000 0.009 0.000 1.398 93 I HN 0.586 nan 8.210 nan 0.000 0.475 94 D N 5.674 126.076 120.400 0.004 0.000 2.686 94 D HA -0.209 4.433 4.640 0.003 0.000 0.235 94 D C 1.223 177.526 176.300 0.006 0.000 1.160 94 D CA 1.549 55.551 54.000 0.004 0.000 0.645 94 D CB -0.670 40.132 40.800 0.005 0.000 1.039 94 D HN 1.094 nan 8.370 nan 0.000 0.423 95 G N -1.464 107.340 108.800 0.007 0.000 2.176 95 G HA2 -0.216 3.746 3.960 0.003 0.000 0.232 95 G HA3 -0.216 3.746 3.960 0.003 0.000 0.232 95 G C 0.438 175.345 174.900 0.012 0.000 0.986 95 G CA 0.351 45.456 45.100 0.008 0.000 0.643 95 G HN 0.742 nan 8.290 nan 0.000 0.522 96 T N 1.302 115.864 114.554 0.014 0.000 2.824 96 T HA 0.613 4.965 4.350 0.003 0.000 0.282 96 T C 0.304 175.018 174.700 0.023 0.000 0.993 96 T CA -0.576 61.535 62.100 0.019 0.000 0.967 96 T CB 1.842 70.722 68.868 0.020 0.000 0.960 96 T HN 0.352 nan 8.240 nan 0.000 0.441 97 L N 3.796 125.036 121.223 0.029 0.000 2.410 97 L HA 0.385 4.727 4.340 0.003 0.000 0.273 97 L C 0.488 177.389 176.870 0.052 0.000 1.144 97 L CA 0.231 55.093 54.840 0.038 0.000 0.863 97 L CB 0.161 42.246 42.059 0.044 0.000 1.140 97 L HN 0.410 nan 8.230 nan 0.000 0.463 98 K N 3.217 123.650 120.400 0.055 0.000 2.464 98 K HA 0.305 4.627 4.320 0.003 0.000 0.253 98 K C -1.305 175.355 176.600 0.100 0.000 0.933 98 K CA -0.949 55.385 56.287 0.080 0.000 0.801 98 K CB 2.577 35.111 32.500 0.057 0.000 1.271 98 K HN 0.241 nan 8.250 nan 0.000 0.430 99 Y N 3.029 123.351 120.300 0.036 0.000 2.359 99 Y HA 0.040 4.592 4.550 0.004 0.000 0.330 99 Y C 0.026 175.958 175.900 0.055 0.000 1.143 99 Y CA 0.609 58.737 58.100 0.048 0.000 1.318 99 Y CB 0.675 39.151 38.460 0.028 0.000 1.234 99 Y HN 0.630 nan 8.280 nan 0.000 0.522 100 E N 0.000 119.888 120.200 -0.520 0.000 2.725 100 E HA 0.000 4.352 4.350 0.003 0.000 0.291 100 E CA 0.000 56.245 56.400 -0.258 0.000 0.976 100 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440