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 2h28_1_A DATA FIRST_RESID 16 DATA SEQUENCE DRPWWGLPCT VTPCFGARLV QEGNRLHYLA DRAGIRGLFS DADAYHLDQA DATA SEQUENCE FPLLXKQLEL XLTSGELNPR HQHTVTLYAK GLTCKADTLS SCDYVYLAVY DATA SEQUENCE PTPEXKNLE 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.330 176.300 0.049 0.000 2.045 16 D CA 0.000 54.023 54.000 0.038 0.000 0.868 16 D CB 0.000 40.821 40.800 0.035 0.000 0.688 17 R N 0.736 121.279 120.500 0.072 0.000 2.357 17 R HA 0.592 4.932 4.340 -0.000 0.000 0.296 17 R C -1.936 174.403 176.300 0.066 0.000 1.052 17 R CA -0.879 55.279 56.100 0.097 0.000 0.988 17 R CB 0.830 31.218 30.300 0.147 0.000 1.025 17 R HN 0.179 nan 8.270 nan 0.000 0.469 18 P HA 0.091 nan 4.420 nan 0.000 0.276 18 P C -1.368 175.836 177.300 -0.160 0.000 1.261 18 P CA -0.595 62.406 63.100 -0.164 0.000 0.800 18 P CB 0.457 31.904 31.700 -0.420 0.000 1.066 19 W N 1.607 122.682 121.300 -0.374 0.000 2.361 19 W HA 0.186 4.846 4.660 -0.000 0.000 0.309 19 W C -0.857 175.439 176.519 -0.371 0.000 1.122 19 W CA -0.564 56.631 57.345 -0.251 0.000 1.208 19 W CB 0.820 30.200 29.460 -0.132 0.000 1.246 19 W HN 0.551 nan 8.180 nan 0.000 0.490 20 W N 3.613 124.563 121.300 -0.584 0.000 3.058 20 W HA 0.245 4.905 4.660 -0.000 0.000 0.306 20 W C 1.373 177.583 176.519 -0.516 0.000 1.188 20 W CA 0.035 57.111 57.345 -0.447 0.000 1.651 20 W CB 0.012 29.237 29.460 -0.392 0.000 1.051 20 W HN 0.354 nan 8.180 nan 0.000 0.592 21 G N 0.783 108.992 108.800 -0.984 0.000 2.535 21 G HA2 0.340 4.300 3.960 -0.000 0.000 0.282 21 G HA3 0.340 4.300 3.960 -0.000 0.000 0.282 21 G C -0.821 174.133 174.900 0.090 0.000 1.350 21 G CA -0.730 44.077 45.100 -0.489 0.000 1.039 21 G HN -0.102 nan 8.290 nan 0.000 0.509 22 L N 0.669 122.045 121.223 0.254 0.000 2.456 22 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 22 L C -1.813 175.284 176.870 0.379 0.000 1.189 22 L CA -0.944 54.051 54.840 0.258 0.000 0.846 22 L CB 0.372 42.570 42.059 0.232 0.000 1.111 22 L HN 0.198 nan 8.230 nan 0.000 0.475 23 P HA 0.027 nan 4.420 nan 0.000 0.261 23 P C -1.117 176.261 177.300 0.130 0.000 1.173 23 P CA 0.077 63.272 63.100 0.159 0.000 0.760 23 P CB 0.338 32.062 31.700 0.041 0.000 0.783 24 C N 2.940 122.248 119.300 0.013 0.000 3.113 24 C HA 0.362 4.822 4.460 -0.000 0.000 0.376 24 C C 1.157 176.004 174.990 -0.238 0.000 1.077 24 C CA 0.134 59.115 59.018 -0.061 0.000 1.253 24 C CB 0.846 28.641 27.740 0.093 0.000 1.637 24 C HN 0.761 nan 8.230 nan 0.000 0.535 25 T N 0.820 115.236 114.554 -0.229 0.000 3.054 25 T HA 0.220 4.570 4.350 -0.000 0.000 0.255 25 T C 0.388 174.927 174.700 -0.268 0.000 1.035 25 T CA 0.050 62.004 62.100 -0.244 0.000 0.941 25 T CB -0.185 68.575 68.868 -0.179 0.000 1.026 25 T HN 0.560 nan 8.240 nan 0.000 0.533 26 V N 2.679 122.385 119.914 -0.347 0.000 2.715 26 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 26 V C 0.335 176.272 176.094 -0.263 0.000 1.054 26 V CA 0.005 62.077 62.300 -0.380 0.000 1.077 26 V CB 0.934 32.288 31.823 -0.781 0.000 0.972 26 V HN 0.461 nan 8.190 nan 0.000 0.484 27 T N 5.821 120.251 114.554 -0.206 0.000 2.881 27 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 27 T C -2.367 172.218 174.700 -0.192 0.000 1.000 27 T CA -0.671 61.318 62.100 -0.184 0.000 0.978 27 T CB 1.985 70.758 68.868 -0.159 0.000 0.997 27 T HN 0.670 nan 8.240 nan 0.000 0.443 28 P HA 0.635 nan 4.420 nan 0.000 0.276 28 P C -0.948 176.165 177.300 -0.311 0.000 1.261 28 P CA -0.455 62.406 63.100 -0.397 0.000 0.800 28 P CB 0.917 32.158 31.700 -0.765 0.000 1.066 29 C N 1.337 120.637 119.300 0.001 0.000 3.090 29 C HA 0.588 5.048 4.460 -0.000 0.000 0.347 29 C C -1.371 174.132 174.990 0.854 0.000 1.147 29 C CA -0.719 58.572 59.018 0.455 0.000 1.305 29 C CB 0.582 28.516 27.740 0.324 0.000 1.692 29 C HN 0.598 nan 8.230 nan 0.000 0.506 30 F N 3.949 124.353 119.950 0.756 0.000 2.427 30 F HA 0.728 5.255 4.527 -0.001 0.000 0.346 30 F C 0.203 176.210 175.800 0.345 0.000 1.120 30 F CA 0.019 58.302 58.000 0.471 0.000 1.033 30 F CB 1.301 40.403 39.000 0.170 0.000 1.126 30 F HN 0.787 nan 8.300 nan 0.000 0.462 31 G N 3.684 112.025 108.800 -0.765 0.000 2.542 31 G HA2 0.777 4.737 3.960 -0.000 0.000 0.311 31 G HA3 0.777 4.737 3.960 -0.000 0.000 0.311 31 G C -2.038 172.182 174.900 -1.133 0.000 1.298 31 G CA -0.584 43.862 45.100 -1.090 0.000 0.973 31 G HN 1.068 nan 8.290 nan 0.000 0.487 32 A N 1.947 124.372 122.820 -0.660 0.000 2.594 32 A HA 0.849 5.168 4.320 -0.000 0.000 0.295 32 A C -0.706 176.767 177.584 -0.185 0.000 1.071 32 A CA -0.835 50.977 52.037 -0.375 0.000 0.685 32 A CB 1.821 20.743 19.000 -0.131 0.000 1.285 32 A HN 0.757 nan 8.150 nan 0.000 0.405 33 R N 2.335 122.701 120.500 -0.223 0.000 2.275 33 R HA 0.581 4.921 4.340 -0.000 0.000 0.326 33 R C -1.414 174.737 176.300 -0.249 0.000 0.973 33 R CA -0.449 55.437 56.100 -0.357 0.000 0.854 33 R CB 0.385 30.374 30.300 -0.519 0.000 1.156 33 R HN 0.721 nan 8.270 nan 0.000 0.487 34 L N 4.325 125.482 121.223 -0.110 0.000 2.326 34 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 34 L C 0.068 176.989 176.870 0.085 0.000 1.092 34 L CA -0.996 53.857 54.840 0.021 0.000 0.810 34 L CB 1.657 43.754 42.059 0.063 0.000 1.153 34 L HN 0.291 nan 8.230 nan 0.000 0.439 35 V N 3.257 123.242 119.914 0.120 0.000 2.470 35 V HA 0.058 4.178 4.120 -0.000 0.000 0.276 35 V C 0.359 176.502 176.094 0.082 0.000 1.040 35 V CA -0.209 62.184 62.300 0.154 0.000 1.008 35 V CB 1.042 32.952 31.823 0.145 0.000 0.990 35 V HN 0.702 nan 8.190 nan 0.000 0.477 36 Q N 4.453 124.257 119.800 0.006 0.000 2.368 36 Q HA 0.341 4.680 4.340 -0.000 0.000 0.256 36 Q C -0.820 175.163 176.000 -0.029 0.000 0.980 36 Q CA -0.499 55.288 55.803 -0.027 0.000 0.887 36 Q CB 1.503 30.218 28.738 -0.039 0.000 1.221 36 Q HN 0.847 nan 8.270 nan 0.000 0.458 37 E N 3.549 123.752 120.200 0.004 0.000 2.207 37 E HA 0.502 4.851 4.350 -0.000 0.000 0.250 37 E C 0.189 176.788 176.600 -0.003 0.000 0.890 37 E CA 0.356 56.769 56.400 0.021 0.000 0.749 37 E CB 0.460 30.227 29.700 0.112 0.000 1.193 37 E HN 0.901 nan 8.360 nan 0.000 0.423 38 G N 4.631 113.421 108.800 -0.018 0.000 2.556 38 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.283 38 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.283 38 G C 0.465 175.348 174.900 -0.029 0.000 1.177 38 G CA 0.242 45.330 45.100 -0.019 0.000 0.978 38 G HN 0.581 nan 8.290 nan 0.000 0.554 39 N N 1.531 120.212 118.700 -0.032 0.000 2.251 39 N HA 0.210 4.950 4.740 -0.000 0.000 0.217 39 N C 0.576 176.043 175.510 -0.072 0.000 1.124 39 N CA 0.325 53.350 53.050 -0.042 0.000 0.843 39 N CB 0.468 38.937 38.487 -0.031 0.000 1.024 39 N HN 0.309 nan 8.380 nan 0.000 0.501 40 R N 0.193 120.636 120.500 -0.095 0.000 2.474 40 R HA 0.541 4.881 4.340 -0.000 0.000 0.295 40 R C -0.304 175.819 176.300 -0.295 0.000 0.980 40 R CA -0.264 55.719 56.100 -0.195 0.000 0.934 40 R CB 1.500 31.695 30.300 -0.174 0.000 1.101 40 R HN -0.017 nan 8.270 nan 0.000 0.469 41 L N 3.062 124.046 121.223 -0.398 0.000 2.365 41 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 41 L C -0.598 175.982 176.870 -0.483 0.000 1.000 41 L CA -0.808 53.838 54.840 -0.324 0.000 0.819 41 L CB 1.817 43.779 42.059 -0.162 0.000 1.284 41 L HN 0.497 nan 8.230 nan 0.000 0.418 42 H N 2.284 121.369 119.070 0.025 0.000 2.589 42 H HA 0.192 4.748 4.556 -0.000 0.000 0.335 42 H C -1.303 174.077 175.328 0.087 0.000 1.019 42 H CA -0.567 55.507 56.048 0.043 0.000 1.213 42 H CB 1.989 31.753 29.762 0.004 0.000 1.472 42 H HN 0.428 nan 8.280 nan 0.000 0.508 43 Y N 4.042 124.418 120.300 0.127 0.000 2.359 43 Y HA 0.295 4.844 4.550 -0.000 0.000 0.334 43 Y C -0.896 175.046 175.900 0.071 0.000 1.058 43 Y CA -0.527 57.655 58.100 0.137 0.000 1.244 43 Y CB 0.472 39.098 38.460 0.277 0.000 1.187 43 Y HN 0.474 nan 8.280 nan 0.000 0.510 44 L N 7.518 128.296 121.223 -0.741 0.000 2.319 44 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 44 L C 0.965 177.217 176.870 -1.031 0.000 1.005 44 L CA -0.555 53.856 54.840 -0.716 0.000 0.828 44 L CB 1.673 43.459 42.059 -0.454 0.000 1.227 44 L HN 0.898 nan 8.230 nan 0.000 0.415 45 A N 1.775 124.091 122.820 -0.839 0.000 1.933 45 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 45 A C 1.453 178.835 177.584 -0.336 0.000 1.175 45 A CA 1.450 53.199 52.037 -0.479 0.000 0.628 45 A CB -0.202 18.706 19.000 -0.152 0.000 0.814 45 A HN 0.777 nan 8.150 nan 0.000 0.444 46 D N -0.806 119.378 120.400 -0.359 0.000 2.378 46 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 46 D C 0.618 176.526 176.300 -0.653 0.000 1.012 46 D CA 0.423 54.221 54.000 -0.337 0.000 0.905 46 D CB 0.063 40.704 40.800 -0.266 0.000 0.895 46 D HN 0.207 nan 8.370 nan 0.000 0.532 47 R N 0.035 120.041 120.500 -0.822 0.000 2.690 47 R HA 0.503 4.843 4.340 -0.000 0.000 0.419 47 R C -0.308 175.507 176.300 -0.807 0.000 1.090 47 R CA -0.230 55.044 56.100 -1.376 0.000 1.064 47 R CB 1.179 30.840 30.300 -1.064 0.000 1.391 47 R HN -0.046 nan 8.270 nan 0.000 0.586 48 A N -1.001 121.543 122.820 -0.459 0.000 2.593 48 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 48 A C -0.641 176.907 177.584 -0.061 0.000 1.126 48 A CA -0.332 51.553 52.037 -0.253 0.000 0.695 48 A CB 2.083 21.061 19.000 -0.037 0.000 1.290 48 A HN 0.248 nan 8.150 nan 0.000 0.414 49 G N -1.030 107.697 108.800 -0.122 0.000 2.328 49 G HA2 0.541 4.501 3.960 -0.000 0.000 0.295 49 G HA3 0.541 4.501 3.960 -0.000 0.000 0.295 49 G C -1.883 173.161 174.900 0.241 0.000 1.413 49 G CA -0.491 44.686 45.100 0.128 0.000 0.817 49 G HN 0.836 nan 8.290 nan 0.000 0.546 50 I N -0.025 120.780 120.570 0.391 0.000 2.569 50 I HA 0.540 4.710 4.170 -0.000 0.000 0.296 50 I C 0.018 176.398 176.117 0.437 0.000 1.028 50 I CA -0.839 60.777 61.300 0.527 0.000 1.082 50 I CB 2.493 40.807 38.000 0.524 0.000 1.264 50 I HN 0.275 nan 8.210 nan 0.000 0.429 51 R N 3.409 124.153 120.500 0.406 0.000 2.295 51 R HA 0.671 5.010 4.340 -0.000 0.000 0.324 51 R C 0.166 176.507 176.300 0.067 0.000 0.968 51 R CA -0.052 56.137 56.100 0.149 0.000 0.837 51 R CB 1.634 31.881 30.300 -0.088 0.000 1.133 51 R HN 0.950 nan 8.270 nan 0.000 0.450 52 G N 1.855 110.680 108.800 0.042 0.000 2.568 52 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 52 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 52 G C -1.671 173.253 174.900 0.040 0.000 1.321 52 G CA -0.520 44.576 45.100 -0.006 0.000 0.893 52 G HN 0.496 nan 8.290 nan 0.000 0.569 53 L N -0.480 120.737 121.223 -0.009 0.000 2.372 53 L HA 0.826 5.166 4.340 -0.000 0.000 0.274 53 L C -0.646 176.238 176.870 0.024 0.000 0.988 53 L CA -0.913 53.963 54.840 0.059 0.000 0.833 53 L CB 1.179 43.268 42.059 0.049 0.000 1.236 53 L HN 0.531 nan 8.230 nan 0.000 0.410 54 F N 2.842 122.833 119.950 0.067 0.000 2.412 54 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 54 F C 1.255 177.079 175.800 0.040 0.000 1.102 54 F CA 0.368 58.406 58.000 0.063 0.000 1.196 54 F CB 1.251 40.291 39.000 0.065 0.000 1.144 54 F HN 0.693 nan 8.300 nan 0.000 0.541 55 S N 1.643 117.461 115.700 0.197 0.000 2.569 55 S HA -0.043 4.427 4.470 -0.000 0.000 0.274 55 S C 1.156 175.829 174.600 0.121 0.000 1.353 55 S CA -0.257 58.012 58.200 0.115 0.000 1.023 55 S CB 0.642 63.888 63.200 0.076 0.000 0.876 55 S HN 0.757 nan 8.310 nan 0.000 0.540 56 D N 1.795 122.232 120.400 0.062 0.000 2.149 56 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 56 D C 1.911 178.216 176.300 0.009 0.000 0.990 56 D CA 1.494 55.517 54.000 0.039 0.000 0.839 56 D CB -0.827 39.978 40.800 0.007 0.000 0.948 56 D HN 0.659 nan 8.370 nan 0.000 0.460 57 A N 1.263 124.060 122.820 -0.039 0.000 1.902 57 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 57 A C 1.957 179.435 177.584 -0.177 0.000 1.181 57 A CA 1.830 53.769 52.037 -0.164 0.000 0.623 57 A CB -0.347 18.557 19.000 -0.159 0.000 0.818 57 A HN 0.105 nan 8.150 nan 0.000 0.443 58 D N -0.011 120.403 120.400 0.023 0.000 2.123 58 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 58 D C 2.264 178.602 176.300 0.063 0.000 0.976 58 D CA 1.384 55.475 54.000 0.152 0.000 0.831 58 D CB -0.457 40.588 40.800 0.409 0.000 0.974 58 D HN 0.402 nan 8.370 nan 0.000 0.469 59 A N 0.377 123.219 122.820 0.036 0.000 1.940 59 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 59 A C 2.181 179.704 177.584 -0.102 0.000 1.176 59 A CA 1.312 53.264 52.037 -0.142 0.000 0.631 59 A CB -1.023 17.957 19.000 -0.033 0.000 0.814 59 A HN 0.354 nan 8.150 nan 0.000 0.446 60 Y N -0.052 120.177 120.300 -0.118 0.000 2.163 60 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 60 Y C 2.348 178.258 175.900 0.017 0.000 1.136 60 Y CA 2.240 60.294 58.100 -0.075 0.000 1.147 60 Y CB -0.549 37.862 38.460 -0.082 0.000 0.987 60 Y HN 0.552 nan 8.280 nan 0.000 0.509 61 H N -0.629 118.489 119.070 0.081 0.000 2.389 61 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 61 H C 2.384 177.633 175.328 -0.132 0.000 1.081 61 H CA 0.913 56.958 56.048 -0.006 0.000 1.345 61 H CB -0.001 29.821 29.762 0.100 0.000 1.393 61 H HN 0.371 nan 8.280 nan 0.000 0.520 62 L N 0.792 121.980 121.223 -0.059 0.000 1.994 62 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 62 L C 2.119 178.820 176.870 -0.281 0.000 1.071 62 L CA 2.101 56.807 54.840 -0.223 0.000 0.745 62 L CB -0.292 41.472 42.059 -0.491 0.000 0.892 62 L HN 0.295 nan 8.230 nan 0.000 0.431 63 D N -1.161 119.035 120.400 -0.339 0.000 2.123 63 D HA -0.254 4.385 4.640 -0.000 0.000 0.196 63 D C 2.167 178.316 176.300 -0.253 0.000 0.992 63 D CA 1.215 55.014 54.000 -0.335 0.000 0.833 63 D CB 0.171 40.776 40.800 -0.324 0.000 0.954 63 D HN 0.283 nan 8.370 nan 0.000 0.455 64 Q N -0.295 119.320 119.800 -0.309 0.000 2.123 64 Q HA 0.033 4.373 4.340 -0.000 0.000 0.199 64 Q C 2.071 177.984 176.000 -0.145 0.000 0.966 64 Q CA 1.299 56.943 55.803 -0.266 0.000 0.845 64 Q CB -0.304 28.209 28.738 -0.375 0.000 0.907 64 Q HN 0.440 nan 8.270 nan 0.000 0.439 65 A N -0.448 122.306 122.820 -0.109 0.000 2.178 65 A HA -0.029 4.291 4.320 -0.000 0.000 0.211 65 A C 1.715 179.274 177.584 -0.041 0.000 1.157 65 A CA -0.059 51.936 52.037 -0.070 0.000 0.780 65 A CB -0.485 18.483 19.000 -0.052 0.000 0.828 65 A HN 0.246 nan 8.150 nan 0.000 0.476 66 F N 1.805 121.627 119.950 -0.213 0.000 2.120 66 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 66 F C -0.688 175.007 175.800 -0.176 0.000 1.095 66 F CA 1.875 59.738 58.000 -0.228 0.000 1.249 66 F CB -1.097 37.696 39.000 -0.345 0.000 0.995 66 F HN 0.184 nan 8.300 nan 0.000 0.480 67 P HA -0.157 nan 4.420 nan 0.000 0.217 67 P C 1.940 179.107 177.300 -0.221 0.000 1.150 67 P CA 1.107 64.071 63.100 -0.227 0.000 0.832 67 P CB -0.084 31.548 31.700 -0.113 0.000 0.787 68 L N -1.215 119.910 121.223 -0.163 0.000 2.027 68 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 68 L C 1.200 177.975 176.870 -0.159 0.000 1.074 68 L CA 1.337 56.099 54.840 -0.130 0.000 0.745 68 L CB -1.191 40.813 42.059 -0.091 0.000 0.898 68 L HN -0.165 nan 8.230 nan 0.000 0.433 72 Q N 0.919 120.661 119.800 -0.098 0.000 2.084 72 Q HA -0.033 4.306 4.340 -0.000 0.000 0.202 72 Q C 1.720 177.685 176.000 -0.060 0.000 0.978 72 Q CA 1.862 57.625 55.803 -0.067 0.000 0.844 72 Q CB -0.024 28.677 28.738 -0.062 0.000 0.898 72 Q HN 0.298 nan 8.270 nan 0.000 0.426 73 L N 0.500 121.676 121.223 -0.079 0.000 2.093 73 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 73 L C 2.123 178.962 176.870 -0.052 0.000 1.085 73 L CA 1.122 55.928 54.840 -0.058 0.000 0.755 73 L CB -0.347 41.671 42.059 -0.068 0.000 0.904 73 L HN 0.257 nan 8.230 nan 0.000 0.435 74 E N -0.113 120.043 120.200 -0.073 0.000 2.152 74 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 74 E C 0.930 177.503 176.600 -0.045 0.000 0.983 74 E CA 0.159 56.519 56.400 -0.068 0.000 0.818 74 E CB 0.051 29.697 29.700 -0.090 0.000 0.758 74 E HN 0.154 nan 8.360 nan 0.000 0.467 78 T N 0.232 114.782 114.554 -0.008 0.000 2.746 78 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 78 T C 1.821 176.522 174.700 0.001 0.000 1.039 78 T CA 2.048 64.144 62.100 -0.007 0.000 1.142 78 T CB -0.196 68.663 68.868 -0.014 0.000 0.866 78 T HN 0.513 nan 8.240 nan 0.000 0.444 79 S N 0.402 116.105 115.700 0.004 0.000 2.428 79 S HA 0.242 4.712 4.470 -0.000 0.000 0.230 79 S C 2.003 176.613 174.600 0.017 0.000 1.014 79 S CA 1.068 59.273 58.200 0.009 0.000 0.957 79 S CB -0.347 62.860 63.200 0.011 0.000 0.784 79 S HN 0.784 nan 8.310 nan 0.000 0.499 80 G N 0.804 109.618 108.800 0.024 0.000 2.201 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.212 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.212 80 G C 0.587 175.519 174.900 0.053 0.000 0.994 80 G CA 0.455 45.576 45.100 0.035 0.000 0.644 80 G HN 0.503 nan 8.290 nan 0.000 0.508 81 E N -0.395 119.838 120.200 0.055 0.000 2.085 81 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 81 E C 0.917 177.604 176.600 0.144 0.000 0.994 81 E CA 0.586 57.038 56.400 0.087 0.000 0.801 81 E CB -0.055 29.697 29.700 0.086 0.000 0.743 81 E HN 0.526 nan 8.360 nan 0.000 0.453 82 L N 1.943 123.233 121.223 0.112 0.000 2.264 82 L HA 0.223 4.562 4.340 -0.000 0.000 0.289 82 L C -0.293 176.640 176.870 0.105 0.000 1.044 82 L CA -0.496 54.419 54.840 0.125 0.000 0.807 82 L CB 1.150 43.256 42.059 0.078 0.000 1.192 82 L HN 0.048 nan 8.230 nan 0.000 0.425 83 N N 5.109 123.891 118.700 0.137 0.000 2.407 83 N HA 0.311 5.051 4.740 -0.000 0.000 0.277 83 N C -2.187 173.354 175.510 0.051 0.000 0.995 83 N CA -1.816 51.293 53.050 0.099 0.000 0.903 83 N CB 2.630 41.232 38.487 0.191 0.000 1.218 83 N HN 0.168 nan 8.380 nan 0.000 0.487 84 P HA -0.049 nan 4.420 nan 0.000 0.218 84 P C 0.460 177.724 177.300 -0.059 0.000 1.146 84 P CA 1.268 64.359 63.100 -0.015 0.000 0.813 84 P CB 0.332 32.010 31.700 -0.037 0.000 0.778 85 R N -2.391 117.995 120.500 -0.190 0.000 2.393 85 R HA 0.130 4.470 4.340 -0.000 0.000 0.244 85 R C 0.101 176.154 176.300 -0.412 0.000 0.920 85 R CA 0.082 55.993 56.100 -0.315 0.000 1.076 85 R CB 0.090 30.133 30.300 -0.428 0.000 1.119 85 R HN 0.362 nan 8.270 nan 0.000 0.524 86 H N 0.214 119.321 119.070 0.062 0.000 2.679 86 H HA 0.145 4.700 4.556 -0.000 0.000 0.360 86 H C -0.718 174.672 175.328 0.103 0.000 1.105 86 H CA -0.744 55.345 56.048 0.069 0.000 1.196 86 H CB 1.828 31.622 29.762 0.054 0.000 1.636 86 H HN -0.143 nan 8.280 nan 0.000 0.531 87 Q N 3.027 122.965 119.800 0.231 0.000 2.323 87 Q HA 0.141 4.480 4.340 -0.000 0.000 0.257 87 Q C -1.261 174.876 176.000 0.228 0.000 1.022 87 Q CA -0.006 55.904 55.803 0.178 0.000 0.919 87 Q CB -0.074 28.736 28.738 0.121 0.000 1.220 87 Q HN 0.772 nan 8.270 nan 0.000 0.427 88 H N 1.437 120.564 119.070 0.095 0.000 3.128 88 H HA 0.335 4.891 4.556 -0.000 0.000 0.336 88 H C -1.523 173.850 175.328 0.074 0.000 1.026 88 H CA -0.261 55.832 56.048 0.075 0.000 1.376 88 H CB 1.068 30.874 29.762 0.073 0.000 1.882 88 H HN 0.433 nan 8.280 nan 0.000 0.479 89 T N 5.443 119.769 114.554 -0.381 0.000 2.743 89 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 89 T C -0.061 174.372 174.700 -0.445 0.000 0.945 89 T CA -0.479 61.445 62.100 -0.294 0.000 1.030 89 T CB 0.629 69.433 68.868 -0.106 0.000 0.912 89 T HN 0.311 nan 8.240 nan 0.000 0.483 90 V N 3.576 123.325 119.914 -0.274 0.000 2.837 90 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 90 V C 0.506 176.530 176.094 -0.116 0.000 1.059 90 V CA -0.612 61.582 62.300 -0.176 0.000 1.004 90 V CB 2.006 33.782 31.823 -0.078 0.000 1.045 90 V HN 0.911 nan 8.190 nan 0.000 0.465 91 T N 4.641 119.131 114.554 -0.105 0.000 2.848 91 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 91 T C -0.720 173.824 174.700 -0.258 0.000 0.995 91 T CA -0.300 61.685 62.100 -0.192 0.000 0.970 91 T CB 1.077 69.849 68.868 -0.160 0.000 0.976 91 T HN 0.368 nan 8.240 nan 0.000 0.441 92 L N 2.238 123.213 121.223 -0.412 0.000 2.327 92 L HA 0.697 5.037 4.340 -0.000 0.000 0.258 92 L C -1.397 175.104 176.870 -0.616 0.000 1.024 92 L CA -1.211 53.426 54.840 -0.338 0.000 0.825 92 L CB 1.983 43.949 42.059 -0.156 0.000 1.386 92 L HN 0.629 nan 8.230 nan 0.000 0.417 93 Y N 0.018 120.304 120.300 -0.023 0.000 2.570 93 Y HA 0.831 5.381 4.550 -0.000 0.000 0.345 93 Y C 0.023 175.907 175.900 -0.027 0.000 1.014 93 Y CA -0.743 57.342 58.100 -0.024 0.000 1.063 93 Y CB 2.348 40.799 38.460 -0.015 0.000 1.272 93 Y HN 0.611 nan 8.280 nan 0.000 0.477 94 A N 0.826 123.734 122.820 0.146 0.000 2.606 94 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 94 A C -1.450 176.168 177.584 0.056 0.000 1.082 94 A CA -1.324 50.746 52.037 0.055 0.000 0.685 94 A CB 1.088 20.099 19.000 0.018 0.000 1.284 94 A HN 0.724 nan 8.150 nan 0.000 0.408 95 K N 1.067 121.442 120.400 -0.042 0.000 2.281 95 K HA 0.122 4.442 4.320 -0.000 0.000 0.255 95 K C 1.211 177.895 176.600 0.141 0.000 1.300 95 K CA 1.389 57.633 56.287 -0.071 0.000 1.289 95 K CB -0.589 31.583 32.500 -0.546 0.000 0.778 95 K HN 1.868 nan 8.250 nan 0.000 0.500 96 G N 2.470 111.359 108.800 0.148 0.000 2.187 96 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 96 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 96 G C -0.044 174.974 174.900 0.196 0.000 1.000 96 G CA 0.168 45.379 45.100 0.185 0.000 0.718 96 G HN 0.483 nan 8.290 nan 0.000 0.519 97 L N -0.412 120.916 121.223 0.175 0.000 2.370 97 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 97 L C -0.049 176.858 176.870 0.062 0.000 1.002 97 L CA -0.940 53.980 54.840 0.132 0.000 0.818 97 L CB 2.509 44.642 42.059 0.124 0.000 1.325 97 L HN 0.046 nan 8.230 nan 0.000 0.418 98 T N 0.638 115.107 114.554 -0.142 0.000 2.797 98 T HA 0.329 4.679 4.350 -0.000 0.000 0.279 98 T C -0.981 173.418 174.700 -0.502 0.000 0.991 98 T CA -0.347 61.527 62.100 -0.377 0.000 0.979 98 T CB 1.399 69.984 68.868 -0.472 0.000 0.943 98 T HN 0.619 nan 8.240 nan 0.000 0.444 99 C N 5.572 124.633 119.300 -0.398 0.000 2.340 99 C HA 0.690 5.150 4.460 -0.000 0.000 0.323 99 C C -0.737 174.144 174.990 -0.182 0.000 1.260 99 C CA -0.895 57.993 59.018 -0.215 0.000 1.464 99 C CB -0.283 27.393 27.740 -0.107 0.000 2.156 99 C HN 0.696 nan 8.230 nan 0.000 0.476 100 K N 3.976 124.342 120.400 -0.057 0.000 2.164 100 K HA 0.846 5.166 4.320 -0.000 0.000 0.258 100 K C -0.457 176.176 176.600 0.054 0.000 0.951 100 K CA -0.120 56.170 56.287 0.005 0.000 0.844 100 K CB 1.956 34.519 32.500 0.105 0.000 1.099 100 K HN 0.896 nan 8.250 nan 0.000 0.435 101 A N 1.945 124.784 122.820 0.031 0.000 2.520 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 101 A C -1.608 176.011 177.584 0.058 0.000 1.051 101 A CA -0.569 51.508 52.037 0.066 0.000 0.690 101 A CB 1.567 20.594 19.000 0.044 0.000 1.281 101 A HN 0.626 nan 8.150 nan 0.000 0.402 102 D N 0.334 120.809 120.400 0.124 0.000 2.803 102 D HA 0.355 4.995 4.640 -0.000 0.000 0.218 102 D C 0.907 177.346 176.300 0.231 0.000 1.245 102 D CA 0.533 54.611 54.000 0.130 0.000 0.821 102 D CB 2.132 42.991 40.800 0.099 0.000 1.626 102 D HN 0.563 nan 8.370 nan 0.000 0.487 103 T N 0.197 114.873 114.554 0.204 0.000 3.055 103 T HA 0.075 4.425 4.350 -0.000 0.000 0.265 103 T C 1.674 176.561 174.700 0.312 0.000 1.111 103 T CA 0.348 62.595 62.100 0.245 0.000 1.118 103 T CB -0.188 68.772 68.868 0.152 0.000 0.909 103 T HN 0.552 nan 8.240 nan 0.000 0.501 104 L N 0.634 121.986 121.223 0.215 0.000 4.001 104 L HA -0.258 4.082 4.340 -0.000 0.000 0.413 104 L C 0.995 177.948 176.870 0.138 0.000 1.185 104 L CA 0.325 55.246 54.840 0.135 0.000 0.963 104 L CB -2.730 39.345 42.059 0.026 0.000 1.976 104 L HN 0.569 nan 8.230 nan 0.000 0.939 105 S N -0.895 114.888 115.700 0.137 0.000 3.587 105 S HA -0.225 4.244 4.470 -0.000 0.000 0.337 105 S C 1.349 176.002 174.600 0.089 0.000 1.119 105 S CA 1.161 59.413 58.200 0.088 0.000 0.976 105 S CB -0.666 62.583 63.200 0.082 0.000 0.922 105 S HN 0.933 nan 8.310 nan 0.000 0.503 106 S N -0.672 115.119 115.700 0.151 0.000 2.496 106 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 106 S C 1.143 175.765 174.600 0.035 0.000 0.996 106 S CA 0.692 58.993 58.200 0.168 0.000 0.927 106 S CB -0.708 62.729 63.200 0.395 0.000 0.774 106 S HN 1.248 nan 8.310 nan 0.000 0.524 107 C N 1.930 121.225 119.300 -0.009 0.000 3.899 107 C HA -0.113 4.347 4.460 -0.000 0.000 0.297 107 C C 0.626 175.520 174.990 -0.161 0.000 1.371 107 C CA 0.885 59.861 59.018 -0.070 0.000 2.088 107 C CB -2.609 25.096 27.740 -0.060 0.000 1.346 107 C HN 0.753 nan 8.230 nan 0.000 0.658 108 D N -3.358 116.889 120.400 -0.255 0.000 1.520 108 D HA 0.135 4.775 4.640 -0.000 0.000 0.776 108 D C -0.061 175.810 176.300 -0.715 0.000 0.570 108 D CA 0.670 54.310 54.000 -0.600 0.000 1.290 108 D CB 0.121 40.316 40.800 -1.009 0.000 1.181 108 D HN 0.555 nan 8.370 nan 0.000 0.425 109 Y N -0.404 119.866 120.300 -0.051 0.000 2.715 109 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 109 Y C -0.386 175.453 175.900 -0.102 0.000 1.197 109 Y CA -1.170 56.838 58.100 -0.154 0.000 1.079 109 Y CB 1.865 40.073 38.460 -0.420 0.000 1.298 109 Y HN -0.382 nan 8.280 nan 0.000 0.477 110 V N 1.332 121.273 119.914 0.045 0.000 2.482 110 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 110 V C -1.495 174.598 176.094 -0.001 0.000 1.026 110 V CA -1.021 61.324 62.300 0.074 0.000 0.856 110 V CB 0.891 32.747 31.823 0.054 0.000 1.001 110 V HN 0.560 nan 8.190 nan 0.000 0.424 111 Y N 5.861 126.214 120.300 0.089 0.000 2.308 111 Y HA 0.732 5.282 4.550 -0.000 0.000 0.329 111 Y C 0.125 176.057 175.900 0.052 0.000 1.111 111 Y CA -0.735 57.393 58.100 0.047 0.000 1.179 111 Y CB 1.509 39.997 38.460 0.046 0.000 1.201 111 Y HN 0.619 nan 8.280 nan 0.000 0.483 112 L N 0.717 122.042 121.223 0.170 0.000 2.350 112 L HA 1.088 5.428 4.340 -0.000 0.000 0.260 112 L C -1.117 175.846 176.870 0.156 0.000 1.015 112 L CA -1.521 53.413 54.840 0.157 0.000 0.821 112 L CB 2.004 44.160 42.059 0.163 0.000 1.370 112 L HN 0.539 nan 8.230 nan 0.000 0.416 113 A N 1.715 124.674 122.820 0.232 0.000 2.381 113 A HA 0.847 5.166 4.320 -0.000 0.000 0.299 113 A C -1.364 176.419 177.584 0.331 0.000 1.049 113 A CA -0.564 51.689 52.037 0.361 0.000 0.715 113 A CB 1.730 21.015 19.000 0.475 0.000 1.222 113 A HN 0.734 nan 8.150 nan 0.000 0.428 114 V N 3.497 123.668 119.914 0.427 0.000 2.531 114 V HA 0.709 4.829 4.120 -0.000 0.000 0.301 114 V C -0.877 175.506 176.094 0.481 0.000 1.034 114 V CA -0.464 62.012 62.300 0.294 0.000 0.865 114 V CB 0.811 32.839 31.823 0.342 0.000 0.995 114 V HN 0.957 nan 8.190 nan 0.000 0.424 115 Y N 3.269 123.774 120.300 0.343 0.000 2.615 115 Y HA 0.829 5.379 4.550 -0.000 0.000 0.341 115 Y C -3.164 172.893 175.900 0.261 0.000 1.089 115 Y CA -3.623 54.668 58.100 0.318 0.000 1.049 115 Y CB 1.291 39.853 38.460 0.169 0.000 1.296 115 Y HN 0.352 nan 8.280 nan 0.000 0.470 116 P HA 0.104 nan 4.420 nan 0.000 0.271 116 P C -0.512 176.975 177.300 0.311 0.000 1.220 116 P CA 0.137 63.411 63.100 0.290 0.000 0.768 116 P CB 0.659 32.473 31.700 0.191 0.000 0.848 117 T N 6.739 121.432 114.554 0.232 0.000 2.831 117 T HA 0.094 4.444 4.350 -0.000 0.000 0.291 117 T C -1.728 173.099 174.700 0.210 0.000 0.981 117 T CA -0.526 61.717 62.100 0.238 0.000 1.174 117 T CB -0.696 68.289 68.868 0.195 0.000 0.929 117 T HN 0.392 nan 8.240 nan 0.000 0.532 118 P HA 0.134 nan 4.420 nan 0.000 0.266 118 P C 0.002 177.362 177.300 0.099 0.000 1.195 118 P CA -0.123 63.059 63.100 0.137 0.000 0.768 118 P CB 0.968 32.739 31.700 0.119 0.000 0.838 122 N N 1.356 120.061 118.700 0.009 0.000 2.459 122 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 122 N C 1.428 176.942 175.510 0.008 0.000 1.046 122 N CA 0.943 53.997 53.050 0.007 0.000 0.904 122 N CB 0.273 38.764 38.487 0.006 0.000 0.964 122 N HN 0.231 nan 8.380 nan 0.000 0.444 123 L N -0.298 120.931 121.223 0.010 0.000 2.556 123 L HA 0.170 4.509 4.340 -0.000 0.000 0.226 123 L C 0.627 177.502 176.870 0.009 0.000 1.089 123 L CA 0.237 55.083 54.840 0.009 0.000 0.864 123 L CB 0.125 42.191 42.059 0.010 0.000 1.067 123 L HN -0.083 nan 8.230 nan 0.000 0.477 124 E N 0.000 120.206 120.200 0.010 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.406 56.400 0.010 0.000 0.976 124 E CB 0.000 29.708 29.700 0.014 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440