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 3i9e_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SKVCEISGKR PIVANSIQRR GKAKREGGVG KKTTGISKRR QYPNLQKVRV DATA SEQUENCE RVAGQEITFR VAASHIPKVY ELVERAKGLK LEGLSPKEIK KELLKLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 K N 1.578 122.009 120.400 0.052 0.000 3.271 3 K HA 0.552 4.872 4.320 -0.000 0.000 0.192 3 K C -0.997 175.640 176.600 0.063 0.000 1.108 3 K CA -0.212 56.123 56.287 0.080 0.000 0.902 3 K CB 1.011 33.607 32.500 0.159 0.000 0.889 3 K HN 0.583 nan 8.250 nan 0.000 0.520 4 V N 0.122 120.057 119.914 0.036 0.000 3.019 4 V HA 0.409 4.529 4.120 -0.000 0.000 0.317 4 V C -0.743 175.362 176.094 0.019 0.000 1.094 4 V CA -1.004 61.309 62.300 0.022 0.000 1.000 4 V CB 1.762 33.587 31.823 0.005 0.000 1.060 4 V HN 0.568 nan 8.190 nan 0.000 0.443 5 C N 4.068 123.373 119.300 0.007 0.000 2.482 5 C HA 0.355 4.815 4.460 -0.000 0.000 0.378 5 C C 1.600 176.582 174.990 -0.013 0.000 1.284 5 C CA -0.073 58.945 59.018 -0.001 0.000 1.826 5 C CB -0.621 27.102 27.740 -0.029 0.000 2.473 5 C HN 1.034 nan 8.230 nan 0.000 0.562 6 E N 3.181 123.393 120.200 0.020 0.000 2.204 6 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 6 E C 1.364 177.978 176.600 0.023 0.000 0.989 6 E CA 1.252 57.671 56.400 0.032 0.000 0.824 6 E CB 0.222 29.970 29.700 0.081 0.000 0.756 6 E HN 0.820 nan 8.360 nan 0.000 0.477 7 I N 0.115 120.678 120.570 -0.012 0.000 3.339 7 I HA -0.101 4.069 4.170 -0.000 0.000 0.285 7 I C 2.160 178.155 176.117 -0.203 0.000 1.201 7 I CA 0.553 61.812 61.300 -0.068 0.000 1.434 7 I CB 0.340 38.304 38.000 -0.061 0.000 1.152 7 I HN 0.035 nan 8.210 nan 0.000 0.443 8 S N -0.271 115.230 115.700 -0.333 0.000 2.511 8 S HA 0.232 4.702 4.470 -0.000 0.000 0.214 8 S C 1.672 176.157 174.600 -0.192 0.000 0.997 8 S CA 0.446 58.374 58.200 -0.453 0.000 0.908 8 S CB 0.746 63.395 63.200 -0.918 0.000 0.803 8 S HN 0.486 nan 8.310 nan 0.000 0.504 9 G N 1.839 110.568 108.800 -0.118 0.000 2.155 9 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 9 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 9 G C -0.148 174.726 174.900 -0.043 0.000 0.983 9 G CA 0.331 45.394 45.100 -0.061 0.000 0.676 9 G HN 0.611 nan 8.290 nan 0.000 0.528 10 K N 0.990 121.364 120.400 -0.043 0.000 2.412 10 K HA 0.347 4.667 4.320 -0.000 0.000 0.284 10 K C 1.049 177.646 176.600 -0.004 0.000 1.046 10 K CA 0.056 56.336 56.287 -0.011 0.000 0.999 10 K CB 0.457 32.968 32.500 0.019 0.000 0.941 10 K HN 0.679 nan 8.250 nan 0.000 0.474 11 R N 2.835 123.327 120.500 -0.013 0.000 2.828 11 R HA 0.485 4.825 4.340 -0.000 0.000 0.264 11 R C -2.728 173.545 176.300 -0.045 0.000 1.022 11 R CA -2.243 53.844 56.100 -0.020 0.000 1.021 11 R CB 0.473 30.757 30.300 -0.026 0.000 1.163 11 R HN 0.274 nan 8.270 nan 0.000 0.494 12 P HA 0.043 nan 4.420 nan 0.000 0.263 12 P C -0.117 177.079 177.300 -0.174 0.000 1.195 12 P CA 0.109 63.094 63.100 -0.192 0.000 0.762 12 P CB 0.451 31.929 31.700 -0.370 0.000 0.799 13 I N 0.695 121.172 120.570 -0.155 0.000 2.924 13 I HA 0.608 4.778 4.170 -0.000 0.000 0.316 13 I C -0.453 175.588 176.117 -0.126 0.000 1.014 13 I CA -1.353 59.881 61.300 -0.109 0.000 1.106 13 I CB 1.595 39.557 38.000 -0.063 0.000 1.311 13 I HN -0.033 nan 8.210 nan 0.000 0.502 14 V N 2.337 122.201 119.914 -0.084 0.000 2.547 14 V HA 0.891 5.011 4.120 -0.000 0.000 0.299 14 V C 0.307 176.375 176.094 -0.044 0.000 1.040 14 V CA -0.171 62.086 62.300 -0.070 0.000 0.913 14 V CB 0.866 32.656 31.823 -0.055 0.000 0.992 14 V HN 1.076 nan 8.190 nan 0.000 0.449 15 A N 3.721 126.521 122.820 -0.033 0.000 2.583 15 A HA 0.816 5.136 4.320 -0.000 0.000 0.289 15 A C -1.204 176.375 177.584 -0.008 0.000 1.151 15 A CA -0.822 51.205 52.037 -0.017 0.000 0.695 15 A CB 1.668 20.660 19.000 -0.013 0.000 1.290 15 A HN 0.652 nan 8.150 nan 0.000 0.419 16 N N 0.352 119.050 118.700 -0.003 0.000 2.417 16 N HA 0.547 5.287 4.740 -0.000 0.000 0.300 16 N C -0.990 174.523 175.510 0.006 0.000 1.102 16 N CA -0.219 52.832 53.050 0.001 0.000 0.886 16 N CB 1.864 40.351 38.487 0.000 0.000 1.203 16 N HN 0.483 nan 8.380 nan 0.000 0.496 17 S N 1.539 117.244 115.700 0.008 0.000 2.438 17 S HA 0.527 4.997 4.470 -0.000 0.000 0.316 17 S C -0.356 174.248 174.600 0.008 0.000 1.084 17 S CA -0.658 57.548 58.200 0.010 0.000 1.107 17 S CB -0.193 63.015 63.200 0.014 0.000 0.981 17 S HN 0.358 nan 8.310 nan 0.000 0.466 18 I N 5.064 125.638 120.570 0.007 0.000 2.359 18 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 18 I C -0.432 175.688 176.117 0.005 0.000 1.018 18 I CA -0.788 60.515 61.300 0.005 0.000 1.173 18 I CB 1.387 39.389 38.000 0.004 0.000 1.326 18 I HN 0.439 nan 8.210 nan 0.000 0.462 19 Q N 6.303 126.106 119.800 0.005 0.000 2.293 19 Q HA 0.360 4.700 4.340 -0.000 0.000 0.263 19 Q C -0.514 175.489 176.000 0.004 0.000 1.002 19 Q CA 0.140 55.946 55.803 0.005 0.000 0.910 19 Q CB 1.006 29.747 28.738 0.005 0.000 1.185 19 Q HN 0.489 nan 8.270 nan 0.000 0.401 20 R N 1.676 122.179 120.500 0.004 0.000 2.637 20 R HA 0.604 4.944 4.340 -0.000 0.000 0.291 20 R C -0.224 176.078 176.300 0.003 0.000 0.963 20 R CA -0.637 55.465 56.100 0.003 0.000 0.901 20 R CB 2.245 32.546 30.300 0.003 0.000 1.160 20 R HN 0.311 nan 8.270 nan 0.000 0.457 21 R N 0.925 121.427 120.500 0.003 0.000 2.628 21 R HA 0.680 5.020 4.340 -0.000 0.000 0.288 21 R C -0.964 175.337 176.300 0.002 0.000 0.980 21 R CA -0.421 55.680 56.100 0.002 0.000 0.891 21 R CB 2.257 32.559 30.300 0.002 0.000 1.188 21 R HN 0.896 nan 8.270 nan 0.000 0.450 22 G N 2.106 110.908 108.800 0.002 0.000 2.340 22 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.527 22 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.527 22 G C -1.851 173.050 174.900 0.002 0.000 1.381 22 G CA -0.980 44.121 45.100 0.002 0.000 1.001 22 G HN 0.441 nan 8.290 nan 0.000 0.626 23 K N 0.203 120.604 120.400 0.002 0.000 2.159 23 K HA 0.728 5.048 4.320 -0.000 0.000 0.266 23 K C 0.673 177.273 176.600 0.001 0.000 0.975 23 K CA 0.022 56.310 56.287 0.001 0.000 0.865 23 K CB 1.408 33.909 32.500 0.001 0.000 1.087 23 K HN 1.265 nan 8.250 nan 0.000 0.446 24 A N 3.593 126.413 122.820 0.001 0.000 2.548 24 A HA -0.016 4.304 4.320 -0.000 0.000 0.247 24 A C 1.070 178.654 177.584 0.001 0.000 1.067 24 A CA 0.265 52.302 52.037 0.001 0.000 0.757 24 A CB 0.181 19.182 19.000 0.001 0.000 0.996 24 A HN 1.036 nan 8.150 nan 0.000 0.504 25 K N 1.911 122.312 120.400 0.001 0.000 2.211 25 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 25 K C 1.416 178.016 176.600 0.001 0.000 1.047 25 K CA 1.778 58.065 56.287 0.001 0.000 0.935 25 K CB -0.072 32.428 32.500 0.001 0.000 0.728 25 K HN 0.802 nan 8.250 nan 0.000 0.452 26 R N 0.368 120.868 120.500 0.001 0.000 2.823 26 R HA 0.089 4.429 4.340 -0.000 0.000 0.250 26 R C 0.216 176.516 176.300 0.001 0.000 1.332 26 R CA 0.512 56.613 56.100 0.001 0.000 1.259 26 R CB -0.066 30.235 30.300 0.001 0.000 1.225 26 R HN 0.194 nan 8.270 nan 0.000 0.545 27 E N -0.362 119.838 120.200 0.001 0.000 2.767 27 E HA 0.132 4.482 4.350 -0.000 0.000 0.192 27 E C -0.227 176.373 176.600 0.001 0.000 0.938 27 E CA 0.131 56.532 56.400 0.001 0.000 1.312 27 E CB 0.956 30.657 29.700 0.001 0.000 1.072 27 E HN 0.543 nan 8.360 nan 0.000 0.511 28 G N 0.898 109.698 108.800 0.001 0.000 2.256 28 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.272 28 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.272 28 G C 0.301 175.201 174.900 0.001 0.000 1.076 28 G CA 0.157 45.257 45.100 0.001 0.000 0.882 28 G HN 0.365 nan 8.290 nan 0.000 0.497 29 G N -1.176 107.624 108.800 0.001 0.000 4.855 29 G HA2 0.581 4.541 3.960 -0.000 0.000 0.275 29 G HA3 0.581 4.541 3.960 -0.000 0.000 0.275 29 G C 1.143 176.044 174.900 0.001 0.000 1.282 29 G CA 0.937 46.038 45.100 0.001 0.000 0.930 29 G HN 1.759 nan 8.290 nan 0.000 0.575 30 V N -2.089 117.826 119.914 0.001 0.000 1.106 30 V HA -0.237 3.883 4.120 -0.000 0.000 0.035 30 V C 1.577 177.671 176.094 0.001 0.000 2.098 30 V CA 1.752 64.052 62.300 0.001 0.000 3.032 30 V CB -1.818 30.006 31.823 0.001 0.000 1.433 30 V HN 2.345 nan 8.190 nan 0.000 0.979 31 G N -0.871 107.929 108.800 0.001 0.000 2.408 31 G HA2 0.289 4.249 3.960 -0.000 0.000 0.682 31 G HA3 0.289 4.249 3.960 -0.000 0.000 0.682 31 G C -0.896 174.005 174.900 0.001 0.000 1.303 31 G CA -0.344 44.756 45.100 0.001 0.000 0.966 31 G HN 0.589 nan 8.290 nan 0.000 0.560 32 K N 0.192 120.593 120.400 0.001 0.000 2.109 32 K HA 0.756 5.076 4.320 -0.000 0.000 0.243 32 K C 0.068 176.669 176.600 0.002 0.000 1.006 32 K CA -0.511 55.777 56.287 0.002 0.000 0.917 32 K CB 1.346 33.847 32.500 0.002 0.000 1.081 32 K HN 0.497 nan 8.250 nan 0.000 0.468 33 K N 0.344 120.745 120.400 0.002 0.000 2.409 33 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 33 K C -0.764 175.837 176.600 0.002 0.000 1.036 33 K CA -0.693 55.595 56.287 0.002 0.000 0.871 33 K CB 1.695 34.196 32.500 0.002 0.000 1.374 33 K HN 0.477 nan 8.250 nan 0.000 0.459 34 T N 0.716 115.271 114.554 0.002 0.000 2.906 34 T HA 0.166 4.516 4.350 -0.000 0.000 0.302 34 T C 1.004 175.705 174.700 0.002 0.000 1.002 34 T CA -0.448 61.654 62.100 0.002 0.000 0.988 34 T CB 1.151 70.020 68.868 0.002 0.000 0.972 34 T HN 0.684 nan 8.240 nan 0.000 0.447 35 T N 0.815 115.370 114.554 0.003 0.000 2.894 35 T HA 0.325 4.675 4.350 -0.000 0.000 0.258 35 T C 1.017 175.719 174.700 0.003 0.000 1.043 35 T CA 0.540 62.642 62.100 0.003 0.000 1.141 35 T CB 0.037 68.907 68.868 0.003 0.000 0.873 35 T HN 0.665 nan 8.240 nan 0.000 0.449 36 G N 0.049 108.852 108.800 0.004 0.000 2.660 36 G HA2 0.686 4.646 3.960 -0.000 0.000 0.294 36 G HA3 0.686 4.646 3.960 -0.000 0.000 0.294 36 G C -1.798 173.105 174.900 0.004 0.000 1.369 36 G CA -1.003 44.099 45.100 0.004 0.000 0.912 36 G HN 0.429 nan 8.290 nan 0.000 0.479 37 I N 1.402 121.974 120.570 0.004 0.000 2.651 37 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 37 I C -0.333 175.786 176.117 0.004 0.000 1.244 37 I CA -0.590 60.712 61.300 0.004 0.000 1.061 37 I CB 2.188 40.189 38.000 0.003 0.000 1.286 37 I HN 0.704 nan 8.210 nan 0.000 0.434 38 S N 4.693 120.397 115.700 0.006 0.000 2.661 38 S HA 0.666 5.136 4.470 -0.000 0.000 0.285 38 S C -0.882 173.721 174.600 0.006 0.000 1.138 38 S CA -1.118 57.086 58.200 0.006 0.000 0.855 38 S CB 2.508 65.714 63.200 0.009 0.000 1.136 38 S HN 0.445 nan 8.310 nan 0.000 0.484 39 K N 0.417 120.821 120.400 0.006 0.000 2.098 39 K HA 0.673 4.993 4.320 -0.000 0.000 0.257 39 K C -0.370 176.236 176.600 0.011 0.000 0.999 39 K CA -0.611 55.678 56.287 0.004 0.000 0.924 39 K CB 0.728 33.227 32.500 -0.001 0.000 1.028 39 K HN 0.811 nan 8.250 nan 0.000 0.466 40 R N 0.011 120.516 120.500 0.009 0.000 2.664 40 R HA 0.319 4.659 4.340 -0.000 0.000 0.260 40 R C -1.231 175.068 176.300 -0.001 0.000 1.062 40 R CA -1.173 54.943 56.100 0.026 0.000 0.902 40 R CB 0.819 31.142 30.300 0.037 0.000 1.258 40 R HN 0.483 nan 8.270 nan 0.000 0.465 41 R N 1.590 122.086 120.500 -0.008 0.000 2.720 41 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 41 R C -0.862 175.363 176.300 -0.124 0.000 0.991 41 R CA -1.026 54.983 56.100 -0.153 0.000 1.010 41 R CB 1.182 31.246 30.300 -0.393 0.000 1.141 41 R HN 0.678 nan 8.270 nan 0.000 0.494 42 Q N 1.580 121.272 119.800 -0.181 0.000 2.394 42 Q HA 0.286 4.626 4.340 -0.000 0.000 0.259 42 Q C -1.340 174.586 176.000 -0.123 0.000 1.021 42 Q CA -0.505 55.269 55.803 -0.049 0.000 0.805 42 Q CB 1.375 30.104 28.738 -0.015 0.000 1.226 42 Q HN 0.426 nan 8.270 nan 0.000 0.476 43 Y N 3.072 123.377 120.300 0.009 0.000 2.304 43 Y HA 0.234 4.784 4.550 0.000 0.000 0.328 43 Y C -1.648 174.260 175.900 0.013 0.000 1.123 43 Y CA -2.497 55.609 58.100 0.010 0.000 1.218 43 Y CB 0.103 38.569 38.460 0.009 0.000 1.207 43 Y HN 0.441 nan 8.280 nan 0.000 0.495 44 P HA -0.035 nan 4.420 nan 0.000 0.271 44 P C -0.382 176.980 177.300 0.103 0.000 1.220 44 P CA -0.280 62.878 63.100 0.096 0.000 0.768 44 P CB 0.717 32.459 31.700 0.071 0.000 0.848 45 N N 3.217 121.966 118.700 0.081 0.000 2.383 45 N HA -0.016 4.724 4.740 -0.000 0.000 0.295 45 N C -0.621 174.925 175.510 0.059 0.000 1.281 45 N CA 0.211 53.299 53.050 0.064 0.000 1.048 45 N CB -0.895 37.621 38.487 0.048 0.000 1.455 45 N HN 0.270 nan 8.380 nan 0.000 0.488 46 L N 2.739 123.998 121.223 0.060 0.000 2.371 46 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 46 L C -0.010 176.884 176.870 0.039 0.000 1.124 46 L CA 0.322 55.194 54.840 0.053 0.000 0.816 46 L CB 1.112 43.204 42.059 0.056 0.000 1.129 46 L HN 0.469 nan 8.230 nan 0.000 0.448 47 Q N 3.148 122.972 119.800 0.040 0.000 2.418 47 Q HA 0.386 4.726 4.340 -0.000 0.000 0.282 47 Q C -1.289 174.735 176.000 0.039 0.000 1.044 47 Q CA -0.872 54.951 55.803 0.033 0.000 0.813 47 Q CB 2.210 30.965 28.738 0.029 0.000 1.428 47 Q HN 0.466 nan 8.270 nan 0.000 0.402 48 K N 0.786 121.209 120.400 0.039 0.000 2.227 48 K HA 0.514 4.834 4.320 -0.000 0.000 0.280 48 K C -0.503 176.128 176.600 0.052 0.000 1.041 48 K CA -0.549 55.769 56.287 0.052 0.000 0.905 48 K CB 1.263 33.789 32.500 0.042 0.000 1.068 48 K HN 0.172 nan 8.250 nan 0.000 0.470 49 V N 4.150 124.108 119.914 0.073 0.000 2.293 49 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 49 V C 0.020 176.185 176.094 0.118 0.000 1.021 49 V CA -0.719 61.600 62.300 0.032 0.000 0.815 49 V CB 0.763 32.507 31.823 -0.132 0.000 1.025 49 V HN 0.642 nan 8.190 nan 0.000 0.448 50 R N 4.069 124.630 120.500 0.101 0.000 2.205 50 R HA 0.596 4.936 4.340 -0.000 0.000 0.342 50 R C -1.035 175.346 176.300 0.134 0.000 1.058 50 R CA -0.124 56.046 56.100 0.116 0.000 0.904 50 R CB 0.797 31.146 30.300 0.081 0.000 1.089 50 R HN 0.578 nan 8.270 nan 0.000 0.471 51 V N 3.840 123.856 119.914 0.170 0.000 2.680 51 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 51 V C -0.252 175.928 176.094 0.143 0.000 1.052 51 V CA -1.109 61.294 62.300 0.171 0.000 0.908 51 V CB 1.927 33.858 31.823 0.181 0.000 1.001 51 V HN 0.572 nan 8.190 nan 0.000 0.431 52 R N 2.291 122.861 120.500 0.117 0.000 2.230 52 R HA 0.631 4.971 4.340 -0.000 0.000 0.337 52 R C -0.961 175.390 176.300 0.084 0.000 1.063 52 R CA 0.061 56.212 56.100 0.085 0.000 0.935 52 R CB 0.611 30.949 30.300 0.063 0.000 1.121 52 R HN 0.629 nan 8.270 nan 0.000 0.486 53 V N 3.492 123.457 119.914 0.085 0.000 2.994 53 V HA 0.601 4.721 4.120 -0.000 0.000 0.318 53 V C 1.168 177.294 176.094 0.054 0.000 1.085 53 V CA -0.075 62.272 62.300 0.077 0.000 0.998 53 V CB 1.510 33.392 31.823 0.098 0.000 1.063 53 V HN 1.037 nan 8.190 nan 0.000 0.447 54 A N 2.323 125.170 122.820 0.045 0.000 4.689 54 A HA -0.298 4.022 4.320 -0.000 0.000 0.656 54 A C 1.946 179.548 177.584 0.029 0.000 1.423 54 A CA 2.777 54.833 52.037 0.033 0.000 2.108 54 A CB -1.901 17.117 19.000 0.030 0.000 1.483 54 A HN 1.799 nan 8.150 nan 0.000 0.733 55 G N -1.059 107.756 108.800 0.024 0.000 2.941 55 G HA2 0.054 4.014 3.960 -0.000 0.000 0.206 55 G HA3 0.054 4.014 3.960 -0.000 0.000 0.206 55 G C 0.891 175.805 174.900 0.023 0.000 1.403 55 G CA 2.364 47.476 45.100 0.020 0.000 0.805 55 G HN 1.308 nan 8.290 nan 0.000 0.689 56 Q N 0.023 119.837 119.800 0.023 0.000 2.838 56 Q HA 0.410 4.750 4.340 -0.000 0.000 0.189 56 Q C -0.159 175.862 176.000 0.036 0.000 1.029 56 Q CA -0.697 55.121 55.803 0.025 0.000 0.919 56 Q CB -0.011 28.737 28.738 0.017 0.000 2.121 56 Q HN 0.514 nan 8.270 nan 0.000 0.455 57 E N 0.292 120.512 120.200 0.034 0.000 2.301 57 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 57 E C -0.980 175.643 176.600 0.038 0.000 1.030 57 E CA -0.318 56.110 56.400 0.046 0.000 0.852 57 E CB 0.635 30.360 29.700 0.041 0.000 1.060 57 E HN 0.469 nan 8.360 nan 0.000 0.401 58 I N 3.070 123.681 120.570 0.068 0.000 2.499 58 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 58 I C -0.626 175.538 176.117 0.080 0.000 1.048 58 I CA -0.745 60.574 61.300 0.032 0.000 1.062 58 I CB 2.348 40.385 38.000 0.061 0.000 1.238 58 I HN 0.397 nan 8.210 nan 0.000 0.426 59 T N 5.469 120.007 114.554 -0.027 0.000 2.794 59 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 59 T C -0.578 174.089 174.700 -0.056 0.000 0.987 59 T CA -0.304 61.821 62.100 0.041 0.000 0.993 59 T CB 0.776 69.652 68.868 0.013 0.000 0.939 59 T HN 0.099 nan 8.240 nan 0.000 0.449 60 F N 1.508 121.436 119.950 -0.037 0.000 2.541 60 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 60 F C 1.034 176.813 175.800 -0.035 0.000 1.057 60 F CA -1.318 56.656 58.000 -0.043 0.000 0.975 60 F CB 1.471 40.430 39.000 -0.069 0.000 1.246 60 F HN 0.229 nan 8.300 nan 0.000 0.484 61 R N 1.668 122.266 120.500 0.164 0.000 2.443 61 R HA 0.512 4.852 4.340 -0.000 0.000 0.287 61 R C -1.449 174.906 176.300 0.091 0.000 1.425 61 R CA -0.455 55.699 56.100 0.090 0.000 1.300 61 R CB 1.244 31.571 30.300 0.045 0.000 1.129 61 R HN 0.489 nan 8.270 nan 0.000 0.577 62 V N -1.276 118.687 119.914 0.082 0.000 3.019 62 V HA 0.856 4.976 4.120 -0.000 0.000 0.317 62 V C 0.371 176.502 176.094 0.062 0.000 1.094 62 V CA -1.307 61.030 62.300 0.061 0.000 1.000 62 V CB 1.805 33.649 31.823 0.036 0.000 1.060 62 V HN 0.543 nan 8.190 nan 0.000 0.443 63 A N 1.748 124.620 122.820 0.087 0.000 2.440 63 A HA 0.658 4.978 4.320 -0.000 0.000 0.251 63 A C 1.572 179.213 177.584 0.096 0.000 1.089 63 A CA 0.196 52.297 52.037 0.107 0.000 0.779 63 A CB 0.421 19.522 19.000 0.168 0.000 1.022 63 A HN 2.096 nan 8.150 nan 0.000 0.492 64 A N 2.192 125.046 122.820 0.057 0.000 2.084 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 64 A C 2.274 179.864 177.584 0.011 0.000 1.161 64 A CA 2.311 54.367 52.037 0.031 0.000 0.653 64 A CB -0.930 18.084 19.000 0.023 0.000 0.802 64 A HN 1.760 nan 8.150 nan 0.000 0.457 65 S N -1.654 114.052 115.700 0.009 0.000 2.547 65 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 65 S C 1.151 175.569 174.600 -0.303 0.000 0.980 65 S CA 1.164 59.296 58.200 -0.113 0.000 0.941 65 S CB -0.502 62.635 63.200 -0.105 0.000 0.763 65 S HN 0.740 nan 8.310 nan 0.000 0.532 66 H N -0.563 118.496 119.070 -0.019 0.000 3.052 66 H HA 0.398 4.954 4.556 -0.000 0.000 0.257 66 H C 1.132 176.417 175.328 -0.071 0.000 1.193 66 H CA -0.210 55.816 56.048 -0.035 0.000 1.072 66 H CB 0.240 29.983 29.762 -0.032 0.000 1.685 66 H HN 0.363 nan 8.280 nan 0.000 0.630 67 I N 1.469 122.045 120.570 0.011 0.000 2.381 67 I HA -0.196 3.974 4.170 -0.000 0.000 0.255 67 I C -0.797 175.253 176.117 -0.112 0.000 1.140 67 I CA 1.193 62.451 61.300 -0.071 0.000 1.404 67 I CB -0.832 37.150 38.000 -0.029 0.000 1.075 67 I HN 0.159 nan 8.210 nan 0.000 0.433 68 P HA -0.116 nan 4.420 nan 0.000 0.217 68 P C 1.533 178.833 177.300 0.000 0.000 1.154 68 P CA 0.965 64.099 63.100 0.058 0.000 0.841 68 P CB 0.074 31.804 31.700 0.050 0.000 0.788 69 K N 0.111 120.499 120.400 -0.021 0.000 2.089 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 69 K C 1.774 178.290 176.600 -0.140 0.000 1.048 69 K CA 1.437 57.705 56.287 -0.032 0.000 0.926 69 K CB -1.340 31.172 32.500 0.021 0.000 0.714 69 K HN -0.101 nan 8.250 nan 0.000 0.448 70 V N -0.131 119.593 119.914 -0.318 0.000 2.407 70 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 70 V C 1.887 177.729 176.094 -0.421 0.000 1.055 70 V CA 1.845 63.780 62.300 -0.609 0.000 1.049 70 V CB -0.673 30.559 31.823 -0.985 0.000 0.662 70 V HN 0.329 nan 8.190 nan 0.000 0.455 71 Y N 0.282 120.478 120.300 -0.173 0.000 2.220 71 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 71 Y C 2.739 178.594 175.900 -0.075 0.000 1.129 71 Y CA 1.302 59.337 58.100 -0.108 0.000 1.161 71 Y CB 0.002 38.417 38.460 -0.075 0.000 0.997 71 Y HN 0.261 nan 8.280 nan 0.000 0.522 72 E N 0.742 120.997 120.200 0.092 0.000 2.265 72 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 72 E C 1.800 178.414 176.600 0.024 0.000 0.996 72 E CA 0.746 57.174 56.400 0.047 0.000 0.832 72 E CB -0.127 29.590 29.700 0.029 0.000 0.756 72 E HN 0.521 nan 8.360 nan 0.000 0.491 73 L N 0.173 121.390 121.223 -0.010 0.000 2.209 73 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 73 L C 1.595 178.475 176.870 0.018 0.000 1.094 73 L CA 0.186 55.019 54.840 -0.011 0.000 0.790 73 L CB 0.366 42.390 42.059 -0.058 0.000 0.932 73 L HN -0.001 nan 8.230 nan 0.000 0.447 74 V N 0.337 120.266 119.914 0.025 0.000 3.387 74 V HA -0.027 4.093 4.120 -0.000 0.000 0.353 74 V C 1.291 177.425 176.094 0.067 0.000 1.193 74 V CA 0.737 63.079 62.300 0.070 0.000 1.379 74 V CB -0.957 30.942 31.823 0.126 0.000 1.157 74 V HN 0.399 nan 8.190 nan 0.000 0.431 75 E N 0.309 120.537 120.200 0.048 0.000 2.756 75 E HA 0.183 4.533 4.350 -0.000 0.000 0.192 75 E C 0.552 177.170 176.600 0.031 0.000 1.022 75 E CA -0.363 56.058 56.400 0.035 0.000 1.224 75 E CB 0.337 30.055 29.700 0.029 0.000 1.252 75 E HN 0.345 nan 8.360 nan 0.000 0.494 76 R N 1.661 122.179 120.500 0.030 0.000 2.561 76 R HA 0.126 4.466 4.340 -0.000 0.000 0.347 76 R C -0.487 175.832 176.300 0.032 0.000 0.916 76 R CA 0.238 56.355 56.100 0.027 0.000 1.063 76 R CB -0.148 30.168 30.300 0.027 0.000 0.916 76 R HN 0.082 nan 8.270 nan 0.000 0.410 77 A N 4.510 127.346 122.820 0.027 0.000 2.375 77 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 77 A C -0.857 176.740 177.584 0.021 0.000 1.160 77 A CA -0.866 51.188 52.037 0.027 0.000 0.747 77 A CB 0.708 19.724 19.000 0.028 0.000 1.170 77 A HN 0.659 nan 8.150 nan 0.000 0.458 78 K N 1.414 121.827 120.400 0.021 0.000 2.688 78 K HA 0.524 4.844 4.320 -0.000 0.000 0.270 78 K C -0.148 176.462 176.600 0.017 0.000 1.013 78 K CA -0.313 55.984 56.287 0.017 0.000 0.924 78 K CB 0.634 33.143 32.500 0.015 0.000 1.378 78 K HN 2.274 nan 8.250 nan 0.000 0.402 79 G N 2.520 111.329 108.800 0.014 0.000 2.788 79 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.249 79 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.249 79 G C -0.497 174.412 174.900 0.016 0.000 1.008 79 G CA 0.066 45.174 45.100 0.014 0.000 1.220 79 G HN 0.776 nan 8.290 nan 0.000 0.506 80 L N -1.777 119.455 121.223 0.015 0.000 2.216 80 L HA 1.058 5.398 4.340 -0.000 0.000 0.260 80 L C 0.869 177.747 176.870 0.012 0.000 1.036 80 L CA -1.040 53.810 54.840 0.016 0.000 0.914 80 L CB 1.343 43.411 42.059 0.017 0.000 1.501 80 L HN 0.285 nan 8.230 nan 0.000 0.485 81 K N -1.379 119.028 120.400 0.012 0.000 5.347 81 K HA -0.069 4.251 4.320 -0.000 0.000 0.454 81 K C 0.165 176.770 176.600 0.008 0.000 0.454 81 K CA 1.104 57.396 56.287 0.009 0.000 1.949 81 K CB -1.990 30.515 32.500 0.008 0.000 0.527 81 K HN 0.788 nan 8.250 nan 0.000 0.598 82 L N 2.163 123.390 121.223 0.006 0.000 2.159 82 L HA 0.145 4.485 4.340 -0.000 0.000 0.202 82 L C 0.971 177.843 176.870 0.003 0.000 1.127 82 L CA 0.859 55.701 54.840 0.004 0.000 0.838 82 L CB -0.428 41.633 42.059 0.002 0.000 1.097 82 L HN 0.448 nan 8.230 nan 0.000 0.625 83 E N -0.375 119.825 120.200 -0.001 0.000 2.330 83 E HA 0.282 4.632 4.350 -0.000 0.000 0.256 83 E C 1.215 177.811 176.600 -0.006 0.000 1.146 83 E CA -0.033 56.365 56.400 -0.003 0.000 0.945 83 E CB 0.628 30.325 29.700 -0.006 0.000 1.182 83 E HN 0.798 nan 8.360 nan 0.000 0.480 84 G N 1.062 109.857 108.800 -0.009 0.000 2.803 84 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 84 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 84 G C 0.958 175.841 174.900 -0.028 0.000 1.129 84 G CA 1.026 46.116 45.100 -0.016 0.000 0.755 84 G HN 0.411 nan 8.290 nan 0.000 0.634 85 L N 2.310 123.514 121.223 -0.031 0.000 2.382 85 L HA 0.208 4.548 4.340 -0.000 0.000 0.259 85 L C 1.239 178.091 176.870 -0.029 0.000 1.291 85 L CA 0.438 55.252 54.840 -0.043 0.000 1.176 85 L CB -0.035 41.998 42.059 -0.042 0.000 1.373 85 L HN 0.156 nan 8.230 nan 0.000 0.426 86 S N 1.821 117.506 115.700 -0.024 0.000 2.439 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 86 S C -0.503 174.096 174.600 -0.003 0.000 1.029 86 S CA 0.019 58.219 58.200 -0.000 0.000 0.946 86 S CB -0.270 62.944 63.200 0.023 0.000 0.797 86 S HN 0.376 nan 8.310 nan 0.000 0.504 87 P HA -0.250 nan 4.420 nan 0.000 0.221 87 P C 1.423 178.714 177.300 -0.016 0.000 1.160 87 P CA 1.429 64.493 63.100 -0.061 0.000 0.933 87 P CB -0.064 31.521 31.700 -0.191 0.000 0.793 88 K N -0.718 119.666 120.400 -0.027 0.000 2.071 88 K HA -0.260 4.060 4.320 -0.000 0.000 0.217 88 K C 1.894 178.500 176.600 0.009 0.000 1.054 88 K CA 1.790 58.071 56.287 -0.011 0.000 0.937 88 K CB -0.767 31.726 32.500 -0.012 0.000 0.719 88 K HN 0.273 nan 8.250 nan 0.000 0.454 89 E N 0.661 120.870 120.200 0.015 0.000 2.001 89 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 89 E C 2.117 178.745 176.600 0.047 0.000 1.002 89 E CA 0.651 57.067 56.400 0.027 0.000 0.819 89 E CB -0.420 29.295 29.700 0.026 0.000 0.769 89 E HN 0.212 nan 8.360 nan 0.000 0.454 90 I N 1.411 122.023 120.570 0.071 0.000 2.381 90 I HA -0.242 3.928 4.170 -0.000 0.000 0.255 90 I C 1.637 177.828 176.117 0.124 0.000 1.140 90 I CA 1.079 62.450 61.300 0.117 0.000 1.404 90 I CB -0.837 37.292 38.000 0.216 0.000 1.075 90 I HN 0.045 nan 8.210 nan 0.000 0.433 91 K N 1.028 121.487 120.400 0.098 0.000 2.916 91 K HA -0.087 4.233 4.320 -0.000 0.000 0.320 91 K C 1.599 178.231 176.600 0.052 0.000 1.032 91 K CA 0.299 56.637 56.287 0.086 0.000 1.074 91 K CB 0.035 32.563 32.500 0.046 0.000 1.192 91 K HN -0.316 nan 8.250 nan 0.000 0.468 92 K N 1.048 121.469 120.400 0.034 0.000 2.127 92 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 92 K C 1.543 178.155 176.600 0.020 0.000 1.050 92 K CA 1.950 58.249 56.287 0.021 0.000 0.929 92 K CB -0.267 32.239 32.500 0.011 0.000 0.715 92 K HN 0.451 nan 8.250 nan 0.000 0.457 93 E N -0.329 119.883 120.200 0.020 0.000 2.301 93 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 93 E C 0.077 176.690 176.600 0.020 0.000 1.017 93 E CA 0.968 57.379 56.400 0.018 0.000 0.831 93 E CB -0.100 29.611 29.700 0.019 0.000 0.742 93 E HN 0.358 nan 8.360 nan 0.000 0.491 94 L N 0.784 122.023 121.223 0.026 0.000 2.603 94 L HA 0.237 4.577 4.340 -0.000 0.000 0.242 94 L C 0.526 177.409 176.870 0.021 0.000 1.169 94 L CA -0.031 54.824 54.840 0.025 0.000 1.029 94 L CB 0.436 42.514 42.059 0.032 0.000 1.361 94 L HN 0.076 nan 8.230 nan 0.000 0.439 95 L N 0.908 122.141 121.223 0.016 0.000 1.107 95 L HA -0.099 4.241 4.340 -0.000 0.000 0.500 95 L C 0.838 177.714 176.870 0.010 0.000 0.792 95 L CA 0.204 55.051 54.840 0.013 0.000 1.958 95 L CB -0.394 41.673 42.059 0.013 0.000 1.288 95 L HN 0.377 nan 8.230 nan 0.000 0.411 96 K N 1.192 121.598 120.400 0.010 0.000 2.455 96 K HA 0.380 4.700 4.320 -0.000 0.000 0.206 96 K C -0.233 176.371 176.600 0.007 0.000 1.027 96 K CA -0.259 56.032 56.287 0.007 0.000 1.113 96 K CB 0.395 32.899 32.500 0.007 0.000 0.850 96 K HN 0.214 nan 8.250 nan 0.000 0.503 97 L N 2.140 123.368 121.223 0.008 0.000 2.282 97 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 97 L C 0.295 177.168 176.870 0.006 0.000 1.033 97 L CA -0.558 54.286 54.840 0.007 0.000 0.807 97 L CB 1.047 43.110 42.059 0.008 0.000 1.209 97 L HN 0.073 nan 8.230 nan 0.000 0.423 98 L N 0.000 121.226 121.223 0.005 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.843 54.840 0.004 0.000 0.813 98 L CB 0.000 42.062 42.059 0.004 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502