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 1yhf_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSYINNIE HAKVLDLTQE VXIEQDQXLS RTLVQRQDLG ITVFSLDKGQ DATA SEQUENCE EIGRHSSPGD AXVTILSGLA EITIDQETYR VAEGQTIVXP AGIPHALYAV DATA SEQUENCE EAFQXLLVVV KPEA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -1 N CA 0.000 53.055 53.050 0.009 0.000 0.885 -1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 Y N 2.500 122.858 120.300 0.097 0.000 2.512 3 Y HA 0.553 5.103 4.550 0.000 0.000 0.268 3 Y C 0.557 176.491 175.900 0.057 0.000 1.102 3 Y CA -0.224 57.909 58.100 0.055 0.000 1.261 3 Y CB 0.595 39.075 38.460 0.033 0.000 1.250 3 Y HN 0.525 nan 8.280 nan 0.000 0.506 4 I N 1.889 122.583 120.570 0.206 0.000 2.359 4 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 4 I C -0.881 175.366 176.117 0.216 0.000 1.018 4 I CA -0.151 61.243 61.300 0.156 0.000 1.173 4 I CB 0.804 38.850 38.000 0.077 0.000 1.326 4 I HN 0.151 nan 8.210 nan 0.000 0.462 5 N N 4.360 123.122 118.700 0.104 0.000 2.483 5 N HA 0.413 5.152 4.740 -0.000 0.000 0.285 5 N C -0.218 175.306 175.510 0.024 0.000 1.210 5 N CA -0.869 52.207 53.050 0.044 0.000 0.931 5 N CB 0.788 39.276 38.487 0.002 0.000 1.220 5 N HN 0.492 nan 8.380 nan 0.000 0.542 6 N N -0.578 118.113 118.700 -0.014 0.000 2.741 6 N HA -0.184 4.555 4.740 -0.000 0.000 0.250 6 N C -1.547 173.959 175.510 -0.008 0.000 1.115 6 N CA 0.340 53.376 53.050 -0.023 0.000 0.724 6 N CB -0.935 37.532 38.487 -0.032 0.000 1.090 6 N HN 0.421 nan 8.380 nan 0.000 0.558 7 I N 0.062 120.643 120.570 0.018 0.000 2.743 7 I HA 0.114 4.283 4.170 -0.000 0.000 0.292 7 I C -0.884 175.290 176.117 0.095 0.000 1.343 7 I CA -0.637 60.692 61.300 0.049 0.000 1.038 7 I CB 1.469 39.506 38.000 0.061 0.000 1.311 7 I HN -0.009 nan 8.210 nan 0.000 0.426 8 E N 5.574 125.816 120.200 0.070 0.000 2.392 8 E HA 0.173 4.522 4.350 -0.000 0.000 0.264 8 E C -0.875 175.858 176.600 0.221 0.000 1.024 8 E CA 0.007 56.454 56.400 0.078 0.000 0.903 8 E CB 0.470 30.193 29.700 0.038 0.000 0.963 8 E HN 0.482 nan 8.360 nan 0.000 0.432 9 H N 0.547 119.612 119.070 -0.008 0.000 2.496 9 H HA 0.374 4.930 4.556 -0.000 0.000 0.342 9 H C 0.433 175.760 175.328 -0.002 0.000 1.170 9 H CA -0.601 55.445 56.048 -0.003 0.000 1.274 9 H CB 1.453 31.212 29.762 -0.004 0.000 1.538 9 H HN 0.729 nan 8.280 nan 0.000 0.542 10 A N 1.947 124.827 122.820 0.099 0.000 2.783 10 A HA -0.241 4.079 4.320 -0.000 0.000 0.292 10 A C 0.267 177.875 177.584 0.041 0.000 1.495 10 A CA 1.537 53.606 52.037 0.053 0.000 0.787 10 A CB -1.660 17.374 19.000 0.057 0.000 1.017 10 A HN 0.649 nan 8.150 nan 0.000 0.516 11 K N -0.250 120.173 120.400 0.038 0.000 2.513 11 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 11 K C -0.491 176.120 176.600 0.019 0.000 0.939 11 K CA -0.684 55.619 56.287 0.027 0.000 0.793 11 K CB 2.024 34.542 32.500 0.030 0.000 1.241 11 K HN 0.269 nan 8.250 nan 0.000 0.431 12 V N 5.858 125.780 119.914 0.013 0.000 2.479 12 V HA 0.205 4.324 4.120 -0.000 0.000 0.281 12 V C 0.030 176.130 176.094 0.010 0.000 1.031 12 V CA -0.011 62.294 62.300 0.009 0.000 1.038 12 V CB 0.151 31.978 31.823 0.007 0.000 0.981 12 V HN 0.594 nan 8.190 nan 0.000 0.478 13 L N 3.787 125.016 121.223 0.010 0.000 2.309 13 L HA 0.677 5.017 4.340 -0.000 0.000 0.261 13 L C -0.685 176.190 176.870 0.009 0.000 1.021 13 L CA -0.781 54.065 54.840 0.010 0.000 0.823 13 L CB 2.213 44.279 42.059 0.013 0.000 1.366 13 L HN 0.462 nan 8.230 nan 0.000 0.423 14 D N 0.796 121.201 120.400 0.009 0.000 2.440 14 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 14 D C 0.648 176.954 176.300 0.010 0.000 1.084 14 D CA -0.359 53.647 54.000 0.010 0.000 0.843 14 D CB 1.572 42.377 40.800 0.009 0.000 1.097 14 D HN 0.419 nan 8.370 nan 0.000 0.531 15 L N 2.413 123.644 121.223 0.013 0.000 2.127 15 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 15 L C 2.341 179.219 176.870 0.015 0.000 1.089 15 L CA 1.686 56.534 54.840 0.013 0.000 0.757 15 L CB -0.601 41.469 42.059 0.019 0.000 0.899 15 L HN 0.539 nan 8.230 nan 0.000 0.434 16 T N -4.113 110.452 114.554 0.019 0.000 3.051 16 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 16 T C 1.668 176.373 174.700 0.010 0.000 1.127 16 T CA 0.589 62.700 62.100 0.019 0.000 1.107 16 T CB -0.024 68.859 68.868 0.025 0.000 0.898 16 T HN 0.263 nan 8.240 nan 0.000 0.517 17 Q N 0.337 120.141 119.800 0.007 0.000 2.402 17 Q HA 0.189 4.529 4.340 -0.000 0.000 0.206 17 Q C 1.960 177.958 176.000 -0.003 0.000 0.919 17 Q CA 0.453 56.257 55.803 0.002 0.000 0.923 17 Q CB 0.135 28.874 28.738 0.003 0.000 1.048 17 Q HN 0.604 nan 8.270 nan 0.000 0.515 18 E N 0.248 120.446 120.200 -0.003 0.000 2.285 18 E HA 0.042 4.391 4.350 -0.000 0.000 0.194 18 E C 0.668 177.256 176.600 -0.019 0.000 0.997 18 E CA 0.328 56.722 56.400 -0.010 0.000 0.845 18 E CB 0.713 30.409 29.700 -0.008 0.000 0.782 18 E HN 0.040 nan 8.360 nan 0.000 0.491 22 E N 5.589 125.768 120.200 -0.034 0.000 2.199 22 E HA 0.368 4.718 4.350 -0.000 0.000 0.269 22 E C -0.988 175.597 176.600 -0.025 0.000 0.899 22 E CA -0.893 55.493 56.400 -0.024 0.000 0.772 22 E CB 2.092 31.780 29.700 -0.020 0.000 1.155 22 E HN 0.462 nan 8.360 nan 0.000 0.408 23 Q N 1.835 121.624 119.800 -0.017 0.000 2.320 23 Q HA -0.082 4.258 4.340 -0.000 0.000 0.311 23 Q C -0.471 175.521 176.000 -0.013 0.000 1.083 23 Q CA 0.649 56.443 55.803 -0.014 0.000 1.001 23 Q CB 0.075 28.809 28.738 -0.008 0.000 1.074 23 Q HN 0.395 nan 8.270 nan 0.000 0.379 24 D N 1.690 122.081 120.400 -0.015 0.000 2.911 24 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 24 D C -0.404 175.889 176.300 -0.012 0.000 1.164 24 D CA 1.272 55.266 54.000 -0.010 0.000 0.782 24 D CB -0.619 40.180 40.800 -0.001 0.000 1.094 24 D HN 0.591 nan 8.370 nan 0.000 0.425 28 S N 1.313 116.937 115.700 -0.128 0.000 2.546 28 S HA 0.855 5.325 4.470 -0.000 0.000 0.274 28 S C -1.101 173.353 174.600 -0.243 0.000 1.121 28 S CA -0.910 57.087 58.200 -0.339 0.000 0.887 28 S CB 2.633 65.452 63.200 -0.634 0.000 1.094 28 S HN 0.671 nan 8.310 nan 0.000 0.474 29 R N 1.528 121.868 120.500 -0.266 0.000 2.388 29 R HA 0.455 4.795 4.340 -0.000 0.000 0.314 29 R C -1.148 175.040 176.300 -0.186 0.000 0.959 29 R CA -0.265 55.733 56.100 -0.169 0.000 0.851 29 R CB 1.195 31.430 30.300 -0.109 0.000 1.168 29 R HN 0.788 nan 8.270 nan 0.000 0.472 30 T N 6.308 120.773 114.554 -0.148 0.000 2.747 30 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 30 T C 1.183 175.849 174.700 -0.057 0.000 0.952 30 T CA -0.493 61.536 62.100 -0.118 0.000 0.983 30 T CB 0.798 69.608 68.868 -0.097 0.000 0.930 30 T HN 0.368 nan 8.240 nan 0.000 0.494 31 L N 4.276 125.475 121.223 -0.040 0.000 2.072 31 L HA 0.153 4.492 4.340 -0.000 0.000 0.205 31 L C 0.711 177.593 176.870 0.021 0.000 1.079 31 L CA 1.185 56.025 54.840 -0.000 0.000 0.752 31 L CB -0.189 41.875 42.059 0.007 0.000 0.906 31 L HN 0.407 nan 8.230 nan 0.000 0.436 32 V N -0.915 119.010 119.914 0.018 0.000 2.733 32 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 32 V C -0.660 175.451 176.094 0.028 0.000 1.084 32 V CA -0.768 61.553 62.300 0.035 0.000 0.905 32 V CB 2.074 33.925 31.823 0.047 0.000 1.010 32 V HN 0.221 nan 8.190 nan 0.000 0.424 33 Q N 4.621 124.439 119.800 0.031 0.000 3.021 33 Q HA 0.562 4.901 4.340 -0.000 0.000 0.234 33 Q C -0.521 175.500 176.000 0.034 0.000 0.930 33 Q CA -0.608 55.213 55.803 0.030 0.000 0.714 33 Q CB 1.056 29.805 28.738 0.018 0.000 1.325 33 Q HN 0.919 nan 8.270 nan 0.000 0.473 34 R N 0.182 120.705 120.500 0.039 0.000 2.922 34 R HA 0.365 4.705 4.340 -0.000 0.000 0.256 34 R C 0.562 176.883 176.300 0.035 0.000 1.138 34 R CA -0.825 55.298 56.100 0.038 0.000 0.995 34 R CB 0.497 30.824 30.300 0.044 0.000 1.226 34 R HN 0.293 nan 8.270 nan 0.000 0.481 35 Q N 0.100 119.919 119.800 0.032 0.000 2.096 35 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 35 Q C 0.233 176.251 176.000 0.030 0.000 0.982 35 Q CA 2.497 58.317 55.803 0.029 0.000 0.850 35 Q CB -0.051 28.702 28.738 0.024 0.000 0.901 35 Q HN 0.787 nan 8.270 nan 0.000 0.422 36 D N -0.997 119.420 120.400 0.028 0.000 2.402 36 D HA 0.143 4.783 4.640 -0.000 0.000 0.216 36 D C -0.402 175.915 176.300 0.028 0.000 1.128 36 D CA -0.196 53.819 54.000 0.025 0.000 0.833 36 D CB 0.346 41.156 40.800 0.017 0.000 0.971 36 D HN 0.126 nan 8.370 nan 0.000 0.503 37 L N 0.048 121.291 121.223 0.034 0.000 2.641 37 L HA 0.668 5.008 4.340 -0.000 0.000 0.261 37 L C -1.106 175.790 176.870 0.044 0.000 0.926 37 L CA -0.374 54.487 54.840 0.036 0.000 0.917 37 L CB 2.019 44.096 42.059 0.029 0.000 1.361 37 L HN 0.027 nan 8.230 nan 0.000 0.417 38 G N 5.288 114.119 108.800 0.053 0.000 2.470 38 G HA2 0.719 4.679 3.960 -0.000 0.000 0.320 38 G HA3 0.719 4.679 3.960 -0.000 0.000 0.320 38 G C -1.260 173.673 174.900 0.056 0.000 1.245 38 G CA -0.423 44.712 45.100 0.059 0.000 0.935 38 G HN 0.566 nan 8.290 nan 0.000 0.476 39 I N 1.695 122.289 120.570 0.041 0.000 2.478 39 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 39 I C -0.565 175.553 176.117 0.001 0.000 1.042 39 I CA -0.542 60.779 61.300 0.034 0.000 1.067 39 I CB 2.676 40.693 38.000 0.027 0.000 1.233 39 I HN 0.327 nan 8.210 nan 0.000 0.431 40 T N 4.758 119.311 114.554 -0.002 0.000 2.952 40 T HA 0.433 4.783 4.350 -0.000 0.000 0.305 40 T C -0.511 174.118 174.700 -0.117 0.000 1.064 40 T CA -0.543 61.474 62.100 -0.139 0.000 1.008 40 T CB 2.364 71.059 68.868 -0.289 0.000 1.078 40 T HN 0.123 nan 8.240 nan 0.000 0.459 41 V N 3.439 123.241 119.914 -0.187 0.000 2.439 41 V HA 0.609 4.729 4.120 -0.000 0.000 0.282 41 V C -0.798 175.161 176.094 -0.226 0.000 1.039 41 V CA -0.577 61.667 62.300 -0.094 0.000 0.913 41 V CB 0.541 32.334 31.823 -0.051 0.000 0.983 41 V HN 0.762 nan 8.190 nan 0.000 0.460 42 F N 2.119 122.065 119.950 -0.007 0.000 2.561 42 F HA 0.710 5.237 4.527 -0.001 0.000 0.321 42 F C 0.390 176.124 175.800 -0.110 0.000 1.065 42 F CA -0.400 57.568 58.000 -0.053 0.000 0.934 42 F CB 2.390 41.361 39.000 -0.049 0.000 1.215 42 F HN 0.507 nan 8.300 nan 0.000 0.471 43 S N 2.404 118.145 115.700 0.067 0.000 2.538 43 S HA 0.875 5.345 4.470 -0.000 0.000 0.288 43 S C -1.591 172.884 174.600 -0.208 0.000 1.108 43 S CA -0.690 57.445 58.200 -0.109 0.000 0.971 43 S CB 1.584 64.742 63.200 -0.070 0.000 1.041 43 S HN 0.423 nan 8.310 nan 0.000 0.483 44 L N 2.625 123.562 121.223 -0.477 0.000 2.385 44 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 44 L C -0.067 176.623 176.870 -0.300 0.000 0.990 44 L CA -0.309 54.284 54.840 -0.412 0.000 0.821 44 L CB 1.694 43.381 42.059 -0.621 0.000 1.279 44 L HN 0.800 nan 8.230 nan 0.000 0.412 45 D N 1.797 122.100 120.400 -0.162 0.000 2.368 45 D HA 0.045 4.684 4.640 -0.000 0.000 0.240 45 D C 0.045 176.281 176.300 -0.107 0.000 1.169 45 D CA -0.198 53.740 54.000 -0.105 0.000 0.906 45 D CB 0.814 41.578 40.800 -0.061 0.000 1.187 45 D HN 0.416 nan 8.370 nan 0.000 0.435 46 K N 0.650 121.007 120.400 -0.071 0.000 2.530 46 K HA 0.149 4.468 4.320 -0.000 0.000 0.280 46 K C 0.915 177.455 176.600 -0.099 0.000 1.004 46 K CA 1.017 57.255 56.287 -0.081 0.000 1.071 46 K CB -0.186 32.293 32.500 -0.034 0.000 0.876 46 K HN 0.599 nan 8.250 nan 0.000 0.487 47 G N 2.132 110.801 108.800 -0.219 0.000 2.199 47 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 47 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 47 G C -0.191 174.691 174.900 -0.030 0.000 0.982 47 G CA 0.052 45.088 45.100 -0.107 0.000 0.632 47 G HN 0.596 nan 8.290 nan 0.000 0.529 48 Q N 0.881 120.621 119.800 -0.100 0.000 2.368 48 Q HA 0.584 4.924 4.340 -0.000 0.000 0.237 48 Q C 0.546 176.565 176.000 0.033 0.000 0.987 48 Q CA 0.554 56.343 55.803 -0.022 0.000 0.896 48 Q CB 1.171 29.870 28.738 -0.065 0.000 1.241 48 Q HN 0.906 nan 8.270 nan 0.000 0.485 49 E N -0.396 119.862 120.200 0.096 0.000 2.390 49 E HA 0.569 4.919 4.350 -0.000 0.000 0.277 49 E C -1.199 175.457 176.600 0.092 0.000 0.939 49 E CA -0.656 55.839 56.400 0.158 0.000 0.769 49 E CB 1.116 30.983 29.700 0.278 0.000 1.251 49 E HN 0.412 nan 8.360 nan 0.000 0.450 50 I N 2.539 123.169 120.570 0.100 0.000 2.312 50 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 50 I C 0.790 176.989 176.117 0.135 0.000 1.008 50 I CA -0.695 60.652 61.300 0.078 0.000 1.226 50 I CB 1.403 39.430 38.000 0.046 0.000 1.371 50 I HN 0.739 nan 8.210 nan 0.000 0.468 51 G N 5.040 113.903 108.800 0.106 0.000 2.554 51 G HA2 0.088 4.048 3.960 -0.000 0.000 0.238 51 G HA3 0.088 4.048 3.960 -0.000 0.000 0.238 51 G C 0.132 175.147 174.900 0.192 0.000 1.259 51 G CA -0.458 44.710 45.100 0.113 0.000 0.843 51 G HN 0.691 nan 8.290 nan 0.000 0.582 52 R N 1.244 121.821 120.500 0.128 0.000 2.481 52 R HA 0.066 4.406 4.340 -0.000 0.000 0.291 52 R C 0.405 176.790 176.300 0.141 0.000 0.934 52 R CA 0.749 56.903 56.100 0.090 0.000 1.116 52 R CB -0.077 30.245 30.300 0.036 0.000 0.895 52 R HN 0.939 nan 8.270 nan 0.000 0.410 53 H N -0.678 118.304 119.070 -0.146 0.000 2.932 53 H HA 0.326 4.882 4.556 0.000 0.000 0.307 53 H C -1.674 173.413 175.328 -0.401 0.000 1.391 53 H CA -0.995 54.941 56.048 -0.186 0.000 1.130 53 H CB 1.001 30.705 29.762 -0.098 0.000 1.836 53 H HN 0.448 nan 8.280 nan 0.000 0.522 54 S N 0.454 115.975 115.700 -0.298 0.000 2.503 54 S HA 0.483 4.952 4.470 -0.000 0.000 0.301 54 S C -0.298 174.243 174.600 -0.097 0.000 1.087 54 S CA -0.671 57.333 58.200 -0.328 0.000 1.042 54 S CB 1.853 64.971 63.200 -0.138 0.000 1.043 54 S HN 0.694 nan 8.310 nan 0.000 0.489 55 S N 2.065 117.748 115.700 -0.028 0.000 2.593 55 S HA 0.547 5.017 4.470 -0.000 0.000 0.297 55 S C -1.948 172.691 174.600 0.064 0.000 1.112 55 S CA -1.979 56.280 58.200 0.098 0.000 1.043 55 S CB 0.963 64.272 63.200 0.181 0.000 1.054 55 S HN 0.497 nan 8.310 nan 0.000 0.516 56 P HA 0.198 nan 4.420 nan 0.000 0.241 56 P C 0.556 177.882 177.300 0.042 0.000 1.191 56 P CA 0.260 63.385 63.100 0.043 0.000 0.771 56 P CB -0.255 31.468 31.700 0.039 0.000 0.929 57 G N -0.359 108.474 108.800 0.055 0.000 2.509 57 G HA2 0.324 4.284 3.960 -0.000 0.000 0.328 57 G HA3 0.324 4.284 3.960 -0.000 0.000 0.328 57 G C -1.097 173.828 174.900 0.041 0.000 1.194 57 G CA -0.362 44.765 45.100 0.044 0.000 0.967 57 G HN -0.177 nan 8.290 nan 0.000 0.488 58 D N 0.209 120.622 120.400 0.021 0.000 2.350 58 D HA 0.524 5.163 4.640 -0.000 0.000 0.249 58 D C 0.454 176.751 176.300 -0.006 0.000 1.119 58 D CA 0.389 54.391 54.000 0.003 0.000 0.886 58 D CB 1.762 42.557 40.800 -0.008 0.000 1.195 58 D HN 0.508 nan 8.370 nan 0.000 0.437 62 T N 6.204 120.768 114.554 0.017 0.000 2.791 62 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 62 T C -0.236 174.491 174.700 0.045 0.000 0.999 62 T CA -0.370 61.740 62.100 0.017 0.000 0.952 62 T CB 0.904 69.784 68.868 0.021 0.000 0.938 62 T HN 0.377 nan 8.240 nan 0.000 0.444 63 I N 5.024 125.606 120.570 0.020 0.000 2.396 63 I HA 0.174 4.343 4.170 -0.000 0.000 0.289 63 I C 1.129 177.283 176.117 0.061 0.000 1.056 63 I CA -0.070 61.256 61.300 0.043 0.000 1.365 63 I CB 0.935 38.909 38.000 -0.044 0.000 1.407 63 I HN 0.687 nan 8.210 nan 0.000 0.509 64 L N 4.771 126.056 121.223 0.103 0.000 2.463 64 L HA 0.093 4.433 4.340 -0.000 0.000 0.219 64 L C 0.713 177.627 176.870 0.073 0.000 1.088 64 L CA 0.360 55.247 54.840 0.078 0.000 0.849 64 L CB -0.091 42.017 42.059 0.081 0.000 1.012 64 L HN 0.781 nan 8.230 nan 0.000 0.468 65 S N -1.696 114.065 115.700 0.102 0.000 2.587 65 S HA 0.686 5.156 4.470 -0.000 0.000 0.269 65 S C -0.116 174.558 174.600 0.124 0.000 1.154 65 S CA -0.218 58.035 58.200 0.088 0.000 0.824 65 S CB 1.641 64.884 63.200 0.072 0.000 1.118 65 S HN 0.381 nan 8.310 nan 0.000 0.462 66 G N 0.464 109.318 108.800 0.090 0.000 2.562 66 G HA2 0.119 4.078 3.960 -0.000 0.000 0.250 66 G HA3 0.119 4.078 3.960 -0.000 0.000 0.250 66 G C -0.990 173.941 174.900 0.052 0.000 1.269 66 G CA 0.232 45.391 45.100 0.098 0.000 0.919 66 G HN 1.892 nan 8.290 nan 0.000 0.574 67 L N -0.326 120.918 121.223 0.034 0.000 2.493 67 L HA 0.850 5.190 4.340 -0.000 0.000 0.265 67 L C 0.005 176.745 176.870 -0.218 0.000 0.954 67 L CA 0.401 55.195 54.840 -0.076 0.000 0.844 67 L CB 1.665 43.708 42.059 -0.028 0.000 1.302 67 L HN 2.160 nan 8.230 nan 0.000 0.405 68 A N 3.457 126.034 122.820 -0.405 0.000 2.386 68 A HA 0.710 5.030 4.320 -0.000 0.000 0.311 68 A C -1.093 176.336 177.584 -0.258 0.000 1.068 68 A CA -0.551 51.106 52.037 -0.634 0.000 0.743 68 A CB 1.341 19.506 19.000 -1.392 0.000 1.258 68 A HN 0.717 nan 8.150 nan 0.000 0.429 69 E N 2.333 122.476 120.200 -0.096 0.000 2.109 69 E HA 0.535 4.884 4.350 -0.000 0.000 0.278 69 E C -1.177 175.452 176.600 0.049 0.000 0.954 69 E CA -0.275 56.146 56.400 0.035 0.000 0.779 69 E CB 0.601 30.396 29.700 0.158 0.000 1.093 69 E HN 0.582 nan 8.360 nan 0.000 0.401 70 I N 3.853 124.460 120.570 0.061 0.000 2.354 70 I HA 0.243 4.412 4.170 -0.000 0.000 0.292 70 I C -0.245 175.988 176.117 0.193 0.000 0.989 70 I CA -0.654 60.698 61.300 0.085 0.000 1.188 70 I CB 2.018 40.021 38.000 0.004 0.000 1.342 70 I HN 0.433 nan 8.210 nan 0.000 0.457 71 T N 7.156 121.806 114.554 0.159 0.000 2.794 71 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 71 T C -0.158 174.653 174.700 0.185 0.000 0.987 71 T CA -0.327 61.875 62.100 0.170 0.000 0.993 71 T CB 1.248 70.177 68.868 0.100 0.000 0.939 71 T HN 0.294 nan 8.240 nan 0.000 0.449 72 I N 3.151 123.866 120.570 0.242 0.000 2.439 72 I HA 0.245 4.414 4.170 -0.000 0.000 0.283 72 I C 0.510 176.714 176.117 0.144 0.000 1.023 72 I CA -0.468 60.940 61.300 0.180 0.000 1.100 72 I CB 1.616 39.695 38.000 0.131 0.000 1.238 72 I HN 0.661 nan 8.210 nan 0.000 0.445 73 D N 4.516 124.963 120.400 0.080 0.000 4.259 73 D HA -0.380 4.260 4.640 -0.000 0.000 0.150 73 D C 1.330 177.655 176.300 0.042 0.000 0.731 73 D CA 2.676 56.703 54.000 0.046 0.000 1.138 73 D CB -0.312 40.514 40.800 0.044 0.000 0.540 73 D HN 0.749 nan 8.370 nan 0.000 0.507 74 Q N 0.914 120.736 119.800 0.037 0.000 2.250 74 Q HA 0.228 4.568 4.340 -0.000 0.000 0.200 74 Q C 0.818 176.819 176.000 0.001 0.000 0.941 74 Q CA 1.395 57.206 55.803 0.013 0.000 0.872 74 Q CB -0.065 28.673 28.738 0.000 0.000 0.965 74 Q HN 0.535 nan 8.270 nan 0.000 0.480 75 E N 1.156 121.364 120.200 0.013 0.000 2.301 75 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 75 E C -0.873 175.649 176.600 -0.130 0.000 1.030 75 E CA -0.266 56.072 56.400 -0.103 0.000 0.852 75 E CB 0.952 30.553 29.700 -0.164 0.000 1.060 75 E HN 0.357 nan 8.360 nan 0.000 0.401 76 T N 1.035 115.433 114.554 -0.260 0.000 2.859 76 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 76 T C -0.944 173.520 174.700 -0.394 0.000 1.005 76 T CA -0.549 61.448 62.100 -0.171 0.000 1.025 76 T CB 0.478 69.305 68.868 -0.069 0.000 0.977 76 T HN 0.338 nan 8.240 nan 0.000 0.458 77 Y N 0.669 120.957 120.300 -0.021 0.000 2.391 77 Y HA 0.601 5.150 4.550 -0.001 0.000 0.341 77 Y C 0.233 176.107 175.900 -0.043 0.000 0.965 77 Y CA -1.319 56.762 58.100 -0.031 0.000 1.067 77 Y CB 2.053 40.489 38.460 -0.039 0.000 1.199 77 Y HN 0.517 nan 8.280 nan 0.000 0.450 78 R N 1.982 122.528 120.500 0.076 0.000 2.215 78 R HA 0.558 4.898 4.340 -0.000 0.000 0.336 78 R C -1.392 174.908 176.300 0.000 0.000 0.996 78 R CA -0.484 55.628 56.100 0.019 0.000 0.847 78 R CB 0.967 31.270 30.300 0.004 0.000 1.127 78 R HN 0.426 nan 8.270 nan 0.000 0.465 79 V N 3.270 123.152 119.914 -0.054 0.000 2.347 79 V HA 0.593 4.713 4.120 -0.000 0.000 0.280 79 V C 0.351 176.384 176.094 -0.101 0.000 1.021 79 V CA -0.735 61.520 62.300 -0.075 0.000 0.847 79 V CB 1.203 32.960 31.823 -0.110 0.000 0.990 79 V HN 0.884 nan 8.190 nan 0.000 0.444 80 A N 3.591 126.378 122.820 -0.055 0.000 2.247 80 A HA 0.604 4.923 4.320 -0.000 0.000 0.313 80 A C 0.281 177.850 177.584 -0.026 0.000 1.109 80 A CA -0.631 51.383 52.037 -0.039 0.000 0.890 80 A CB 0.426 19.416 19.000 -0.017 0.000 1.239 80 A HN 0.854 nan 8.150 nan 0.000 0.506 81 E N -0.503 119.694 120.200 -0.005 0.000 2.529 81 E HA 0.289 4.639 4.350 -0.000 0.000 0.259 81 E C 1.075 177.679 176.600 0.006 0.000 0.966 81 E CA 1.069 57.475 56.400 0.011 0.000 0.937 81 E CB -0.102 29.610 29.700 0.021 0.000 0.923 81 E HN 1.576 nan 8.360 nan 0.000 0.468 82 G N 3.380 112.185 108.800 0.008 0.000 2.176 82 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 82 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 82 G C 0.030 174.928 174.900 -0.003 0.000 0.979 82 G CA 0.415 45.518 45.100 0.005 0.000 0.641 82 G HN 0.573 nan 8.290 nan 0.000 0.530 83 Q N -0.082 119.711 119.800 -0.011 0.000 2.257 83 Q HA 0.721 5.061 4.340 -0.000 0.000 0.262 83 Q C -0.572 175.410 176.000 -0.029 0.000 0.997 83 Q CA -0.357 55.435 55.803 -0.019 0.000 0.873 83 Q CB 1.975 30.700 28.738 -0.022 0.000 1.312 83 Q HN 0.169 nan 8.270 nan 0.000 0.450 84 T N 1.293 115.826 114.554 -0.035 0.000 2.900 84 T HA 0.686 5.035 4.350 -0.000 0.000 0.295 84 T C -1.298 173.358 174.700 -0.073 0.000 1.044 84 T CA -0.524 61.548 62.100 -0.046 0.000 0.995 84 T CB 1.152 70.000 68.868 -0.033 0.000 1.072 84 T HN 0.502 nan 8.240 nan 0.000 0.473 85 I N 2.200 122.710 120.570 -0.100 0.000 2.722 85 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 85 I C -1.059 174.968 176.117 -0.150 0.000 1.161 85 I CA -0.707 60.502 61.300 -0.152 0.000 1.032 85 I CB 1.539 39.400 38.000 -0.231 0.000 1.244 85 I HN 0.411 nan 8.210 nan 0.000 0.421 89 A N 0.592 123.428 122.820 0.026 0.000 2.565 89 A HA 0.443 4.763 4.320 -0.000 0.000 0.237 89 A C 1.507 179.106 177.584 0.025 0.000 1.053 89 A CA 1.599 53.658 52.037 0.035 0.000 0.755 89 A CB -0.868 18.147 19.000 0.024 0.000 0.980 89 A HN 1.832 nan 8.150 nan 0.000 0.506 90 G N 0.791 109.602 108.800 0.018 0.000 2.184 90 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.264 90 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.264 90 G C 0.086 174.976 174.900 -0.017 0.000 0.975 90 G CA 0.414 45.513 45.100 -0.002 0.000 0.642 90 G HN 0.806 nan 8.290 nan 0.000 0.536 91 I N 1.452 122.016 120.570 -0.010 0.000 2.354 91 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 91 I C -2.130 173.940 176.117 -0.077 0.000 0.989 91 I CA -2.890 58.401 61.300 -0.015 0.000 1.188 91 I CB 1.244 39.257 38.000 0.022 0.000 1.342 91 I HN -0.189 nan 8.210 nan 0.000 0.457 92 P HA 0.116 nan 4.420 nan 0.000 0.265 92 P C -1.096 176.112 177.300 -0.153 0.000 1.193 92 P CA 0.495 63.469 63.100 -0.210 0.000 0.765 92 P CB 0.230 31.867 31.700 -0.105 0.000 0.823 93 H N 0.727 119.721 119.070 -0.127 0.000 2.980 93 H HA 0.895 5.450 4.556 -0.001 0.000 0.367 93 H C -1.439 173.845 175.328 -0.073 0.000 1.206 93 H CA -1.431 54.559 56.048 -0.097 0.000 1.126 93 H CB 1.119 30.806 29.762 -0.125 0.000 1.838 93 H HN 0.461 nan 8.280 nan 0.000 0.552 94 A N 1.057 123.984 122.820 0.178 0.000 2.587 94 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 94 A C -2.032 175.645 177.584 0.153 0.000 1.087 94 A CA -0.869 51.268 52.037 0.168 0.000 0.692 94 A CB 1.419 20.491 19.000 0.120 0.000 1.291 94 A HN 0.484 nan 8.150 nan 0.000 0.407 95 L N 0.851 122.172 121.223 0.164 0.000 2.436 95 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 95 L C -1.021 175.997 176.870 0.247 0.000 0.974 95 L CA -0.202 54.732 54.840 0.156 0.000 0.826 95 L CB 1.849 43.990 42.059 0.137 0.000 1.291 95 L HN 0.707 nan 8.230 nan 0.000 0.406 96 Y N 2.195 122.553 120.300 0.097 0.000 2.376 96 Y HA 0.753 5.303 4.550 -0.001 0.000 0.340 96 Y C -0.126 175.888 175.900 0.190 0.000 0.965 96 Y CA -1.263 56.911 58.100 0.124 0.000 1.078 96 Y CB 1.977 40.478 38.460 0.069 0.000 1.193 96 Y HN 0.689 nan 8.280 nan 0.000 0.452 97 A N 6.144 128.758 122.820 -0.343 0.000 2.671 97 A HA 0.367 4.687 4.320 -0.000 0.000 0.306 97 A C 0.673 177.952 177.584 -0.508 0.000 1.473 97 A CA -0.099 51.881 52.037 -0.095 0.000 1.155 97 A CB -0.828 18.154 19.000 -0.030 0.000 1.123 97 A HN 0.861 nan 8.150 nan 0.000 0.545 98 V N 2.110 121.870 119.914 -0.255 0.000 2.287 98 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 98 V C 1.144 177.213 176.094 -0.041 0.000 1.053 98 V CA 2.052 64.304 62.300 -0.081 0.000 1.027 98 V CB -0.770 31.078 31.823 0.041 0.000 0.646 98 V HN 0.847 nan 8.190 nan 0.000 0.447 99 E N -1.275 118.928 120.200 0.005 0.000 2.339 99 E HA 0.670 5.020 4.350 -0.000 0.000 0.262 99 E C -0.408 176.237 176.600 0.075 0.000 0.934 99 E CA -0.616 55.801 56.400 0.029 0.000 0.802 99 E CB 1.525 31.252 29.700 0.044 0.000 1.275 99 E HN 0.259 nan 8.360 nan 0.000 0.427 100 A N 1.294 124.137 122.820 0.038 0.000 2.565 100 A HA 0.312 4.632 4.320 -0.000 0.000 0.237 100 A C -0.540 177.118 177.584 0.124 0.000 1.053 100 A CA 0.567 52.614 52.037 0.017 0.000 0.755 100 A CB -0.707 18.285 19.000 -0.012 0.000 0.980 100 A HN 0.508 nan 8.150 nan 0.000 0.506 101 F N -0.161 119.769 119.950 -0.033 0.000 2.643 101 F HA 0.768 5.295 4.527 0.000 0.000 0.314 101 F C -0.549 175.257 175.800 0.011 0.000 1.096 101 F CA -0.989 57.002 58.000 -0.015 0.000 0.953 101 F CB 1.163 40.148 39.000 -0.026 0.000 1.345 101 F HN 0.580 nan 8.300 nan 0.000 0.468 105 L N 5.976 127.304 121.223 0.175 0.000 2.319 105 L HA 0.847 5.187 4.340 -0.000 0.000 0.281 105 L C -1.412 175.526 176.870 0.113 0.000 1.005 105 L CA -0.308 54.633 54.840 0.167 0.000 0.828 105 L CB 1.786 44.030 42.059 0.307 0.000 1.227 105 L HN 0.396 nan 8.230 nan 0.000 0.415 106 V N 6.108 126.062 119.914 0.067 0.000 2.350 106 V HA 0.466 4.585 4.120 -0.000 0.000 0.285 106 V C -0.481 175.637 176.094 0.040 0.000 1.014 106 V CA -0.624 61.705 62.300 0.048 0.000 0.831 106 V CB 1.725 33.566 31.823 0.029 0.000 1.000 106 V HN 0.491 nan 8.190 nan 0.000 0.433 107 V N 5.997 125.943 119.914 0.054 0.000 2.334 107 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 107 V C -0.073 176.047 176.094 0.042 0.000 1.016 107 V CA -0.587 61.744 62.300 0.052 0.000 0.832 107 V CB 1.710 33.583 31.823 0.084 0.000 0.999 107 V HN 0.587 nan 8.190 nan 0.000 0.439 108 V N 6.017 125.949 119.914 0.029 0.000 2.333 108 V HA 0.404 4.524 4.120 -0.000 0.000 0.274 108 V C 0.269 176.378 176.094 0.025 0.000 1.028 108 V CA -0.631 61.682 62.300 0.022 0.000 0.851 108 V CB 0.948 32.778 31.823 0.012 0.000 1.000 108 V HN 0.801 nan 8.190 nan 0.000 0.456 109 K N 4.789 125.206 120.400 0.028 0.000 2.139 109 K HA 0.564 4.884 4.320 -0.000 0.000 0.243 109 K C -2.580 174.033 176.600 0.021 0.000 0.983 109 K CA -1.936 54.368 56.287 0.029 0.000 0.890 109 K CB 1.111 33.632 32.500 0.036 0.000 1.090 109 K HN 0.328 nan 8.250 nan 0.000 0.445 110 P HA -0.081 nan 4.420 nan 0.000 0.264 110 P C -0.826 176.482 177.300 0.013 0.000 1.183 110 P CA 0.393 63.502 63.100 0.014 0.000 0.763 110 P CB 0.354 32.063 31.700 0.015 0.000 0.807 111 E N 1.123 121.329 120.200 0.009 0.000 2.452 111 E HA 0.298 4.648 4.350 -0.000 0.000 0.261 111 E C -0.061 176.544 176.600 0.008 0.000 0.987 111 E CA 0.280 56.684 56.400 0.006 0.000 0.926 111 E CB 0.388 30.090 29.700 0.002 0.000 0.934 111 E HN 0.494 nan 8.360 nan 0.000 0.452 112 A N 0.000 122.825 122.820 0.008 0.000 2.254 112 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 112 A CA 0.000 52.042 52.037 0.008 0.000 0.836 112 A CB 0.000 19.001 19.000 0.002 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486