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 3ahp_1_B DATA FIRST_RESID 2 DATA SEQUENCE YKPEQLLIFT TCPDADIACR IATALVEAKL AACVQIGQAV ESIYQWDNNI DATA SEQUENCE CQSHEVPMQI KCMTTDYPAI EQLVITMHPY EVPEFIATPI IGGFGPYLQW DATA SEQUENCE IKDNSPS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 2 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 2 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 3 K N 4.149 124.650 120.400 0.168 0.000 2.827 3 K HA 0.413 4.733 4.320 -0.000 0.000 0.186 3 K C -2.884 173.758 176.600 0.069 0.000 1.093 3 K CA -1.575 54.764 56.287 0.087 0.000 0.993 3 K CB 0.519 33.047 32.500 0.046 0.000 1.199 3 K HN 0.302 nan 8.250 nan 0.000 0.598 4 P HA 0.162 nan 4.420 nan 0.000 0.272 4 P C 0.130 177.435 177.300 0.008 0.000 1.230 4 P CA -0.262 62.850 63.100 0.020 0.000 0.788 4 P CB 1.080 32.765 31.700 -0.025 0.000 0.949 5 E N 0.224 120.426 120.200 0.004 0.000 2.106 5 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 5 E C 0.327 176.922 176.600 -0.008 0.000 0.984 5 E CA 1.365 57.764 56.400 -0.002 0.000 0.806 5 E CB 0.110 29.807 29.700 -0.005 0.000 0.750 5 E HN 0.593 nan 8.360 nan 0.000 0.458 6 Q N -0.349 119.443 119.800 -0.013 0.000 2.397 6 Q HA 0.590 4.930 4.340 -0.000 0.000 0.275 6 Q C -0.854 175.132 176.000 -0.022 0.000 1.090 6 Q CA -0.410 55.383 55.803 -0.017 0.000 0.809 6 Q CB 2.605 31.332 28.738 -0.018 0.000 1.362 6 Q HN -0.046 nan 8.270 nan 0.000 0.431 7 L N 1.311 122.522 121.223 -0.020 0.000 2.333 7 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 7 L C -1.176 175.662 176.870 -0.054 0.000 1.010 7 L CA -1.128 53.692 54.840 -0.034 0.000 0.818 7 L CB 1.292 43.341 42.059 -0.016 0.000 1.306 7 L HN 0.363 nan 8.230 nan 0.000 0.430 8 L N 3.071 124.246 121.223 -0.081 0.000 2.265 8 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 8 L C -0.603 176.118 176.870 -0.249 0.000 1.033 8 L CA 0.118 54.851 54.840 -0.178 0.000 0.814 8 L CB 0.863 42.817 42.059 -0.176 0.000 1.203 8 L HN 0.352 nan 8.230 nan 0.000 0.423 9 I N 5.255 125.623 120.570 -0.336 0.000 2.377 9 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 9 I C -0.852 174.959 176.117 -0.509 0.000 0.987 9 I CA -0.403 60.679 61.300 -0.364 0.000 1.185 9 I CB 1.140 38.904 38.000 -0.393 0.000 1.341 9 I HN 0.428 nan 8.210 nan 0.000 0.455 10 F N 3.841 123.666 119.950 -0.208 0.000 2.443 10 F HA 0.640 5.166 4.527 -0.000 0.000 0.335 10 F C 0.532 176.247 175.800 -0.141 0.000 1.104 10 F CA -0.296 57.629 58.000 -0.125 0.000 1.013 10 F CB 2.025 40.983 39.000 -0.069 0.000 1.136 10 F HN 0.348 nan 8.300 nan 0.000 0.470 11 T N 0.411 115.039 114.554 0.124 0.000 2.648 11 T HA 0.612 4.961 4.350 -0.000 0.000 0.304 11 T C -1.527 173.272 174.700 0.164 0.000 1.312 11 T CA -0.386 61.806 62.100 0.153 0.000 1.023 11 T CB 1.740 70.749 68.868 0.236 0.000 1.612 11 T HN 0.607 nan 8.240 nan 0.000 0.487 12 T N 0.553 115.219 114.554 0.187 0.000 3.097 12 T HA 0.616 4.965 4.350 -0.000 0.000 0.332 12 T C -1.434 173.410 174.700 0.241 0.000 1.269 12 T CA -0.329 61.877 62.100 0.176 0.000 1.076 12 T CB 0.665 69.624 68.868 0.153 0.000 1.209 12 T HN 0.837 nan 8.240 nan 0.000 0.474 13 C N 4.356 123.733 119.300 0.129 0.000 2.707 13 C HA 0.525 4.985 4.460 -0.000 0.000 0.313 13 C C -1.445 173.510 174.990 -0.058 0.000 1.209 13 C CA -1.443 57.567 59.018 -0.013 0.000 1.635 13 C CB 2.127 29.823 27.740 -0.073 0.000 2.206 13 C HN 0.654 nan 8.230 nan 0.000 0.485 14 P HA -0.015 nan 4.420 nan 0.000 0.223 14 P C -0.392 176.886 177.300 -0.038 0.000 1.151 14 P CA 1.426 64.467 63.100 -0.099 0.000 0.787 14 P CB 0.078 31.642 31.700 -0.226 0.000 0.788 15 D N -4.619 115.741 120.400 -0.067 0.000 2.692 15 D HA 0.437 5.077 4.640 -0.000 0.000 0.303 15 D C 0.463 176.744 176.300 -0.032 0.000 1.278 15 D CA -0.752 53.232 54.000 -0.027 0.000 0.852 15 D CB -0.057 40.726 40.800 -0.028 0.000 1.375 15 D HN -0.214 nan 8.370 nan 0.000 0.453 16 A N -0.340 122.471 122.820 -0.015 0.000 1.970 16 A HA -0.055 4.264 4.320 -0.000 0.000 0.216 16 A C 1.444 179.016 177.584 -0.020 0.000 1.170 16 A CA 1.431 53.462 52.037 -0.010 0.000 0.645 16 A CB -0.754 18.245 19.000 -0.001 0.000 0.816 16 A HN 0.582 nan 8.150 nan 0.000 0.447 17 D N 0.428 120.811 120.400 -0.029 0.000 2.117 17 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 17 D C 1.858 178.130 176.300 -0.046 0.000 0.987 17 D CA 1.329 55.309 54.000 -0.033 0.000 0.829 17 D CB -0.318 40.461 40.800 -0.034 0.000 0.961 17 D HN 0.534 nan 8.370 nan 0.000 0.460 18 I N 1.388 121.916 120.570 -0.070 0.000 2.226 18 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 18 I C 2.595 178.671 176.117 -0.069 0.000 1.100 18 I CA 1.014 62.256 61.300 -0.097 0.000 1.374 18 I CB -0.281 37.615 38.000 -0.174 0.000 1.057 18 I HN -0.091 nan 8.210 nan 0.000 0.413 19 A N -0.167 122.624 122.820 -0.048 0.000 1.908 19 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 19 A C 2.542 180.122 177.584 -0.006 0.000 1.181 19 A CA 2.025 54.054 52.037 -0.014 0.000 0.627 19 A CB -1.393 17.609 19.000 0.004 0.000 0.818 19 A HN 0.615 nan 8.150 nan 0.000 0.445 20 C N -0.924 118.370 119.300 -0.011 0.000 2.429 20 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 20 C C 2.802 177.786 174.990 -0.010 0.000 1.262 20 C CA 1.492 60.506 59.018 -0.006 0.000 1.733 20 C CB -1.290 26.446 27.740 -0.007 0.000 2.010 20 C HN 0.691 nan 8.230 nan 0.000 0.483 21 R N 0.118 120.606 120.500 -0.021 0.000 2.073 21 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 21 R C 2.076 178.364 176.300 -0.020 0.000 1.134 21 R CA 2.202 58.288 56.100 -0.024 0.000 0.952 21 R CB -0.345 29.933 30.300 -0.037 0.000 0.850 21 R HN 0.610 nan 8.270 nan 0.000 0.433 22 I N 0.418 120.977 120.570 -0.019 0.000 2.202 22 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 22 I C 2.582 178.701 176.117 0.004 0.000 1.091 22 I CA 1.173 62.469 61.300 -0.007 0.000 1.368 22 I CB -0.515 37.489 38.000 0.007 0.000 1.058 22 I HN 0.290 nan 8.210 nan 0.000 0.410 23 A N 0.817 123.643 122.820 0.009 0.000 1.869 23 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 23 A C 2.409 179.996 177.584 0.005 0.000 1.203 23 A CA 2.991 55.035 52.037 0.012 0.000 0.638 23 A CB -1.414 17.595 19.000 0.016 0.000 0.831 23 A HN 0.423 nan 8.150 nan 0.000 0.450 24 T N 0.239 114.794 114.554 0.002 0.000 2.665 24 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 24 T C 2.212 176.908 174.700 -0.007 0.000 1.035 24 T CA 2.073 64.172 62.100 -0.000 0.000 1.151 24 T CB -0.650 68.217 68.868 -0.002 0.000 0.862 24 T HN 0.692 nan 8.240 nan 0.000 0.438 25 A N 1.520 124.334 122.820 -0.011 0.000 1.865 25 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 25 A C 2.240 179.812 177.584 -0.019 0.000 1.191 25 A CA 1.354 53.380 52.037 -0.017 0.000 0.623 25 A CB -1.003 17.985 19.000 -0.021 0.000 0.826 25 A HN 0.336 nan 8.150 nan 0.000 0.444 26 L N -0.409 120.805 121.223 -0.015 0.000 2.013 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 26 L C 2.642 179.494 176.870 -0.029 0.000 1.073 26 L CA 1.736 56.564 54.840 -0.020 0.000 0.753 26 L CB -0.979 41.076 42.059 -0.006 0.000 0.890 26 L HN 0.226 nan 8.230 nan 0.000 0.432 27 V N -0.019 119.883 119.914 -0.020 0.000 2.379 27 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 27 V C 2.424 178.502 176.094 -0.025 0.000 1.044 27 V CA 1.520 63.805 62.300 -0.024 0.000 1.036 27 V CB -0.554 31.268 31.823 -0.001 0.000 0.664 27 V HN 0.667 nan 8.190 nan 0.000 0.453 28 E N 1.275 121.465 120.200 -0.017 0.000 2.338 28 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 28 E C 1.805 178.390 176.600 -0.026 0.000 1.007 28 E CA 1.214 57.604 56.400 -0.017 0.000 0.849 28 E CB -0.280 29.414 29.700 -0.010 0.000 0.774 28 E HN 0.514 nan 8.360 nan 0.000 0.506 29 A N 1.529 124.330 122.820 -0.032 0.000 2.238 29 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 29 A C 0.629 178.185 177.584 -0.048 0.000 1.177 29 A CA 0.285 52.300 52.037 -0.037 0.000 0.804 29 A CB -0.342 18.635 19.000 -0.037 0.000 0.823 29 A HN 0.227 nan 8.150 nan 0.000 0.482 30 K N -1.431 118.935 120.400 -0.057 0.000 3.077 30 K HA -0.198 4.122 4.320 -0.000 0.000 0.264 30 K C 0.372 176.917 176.600 -0.092 0.000 1.008 30 K CA 0.754 56.990 56.287 -0.084 0.000 0.740 30 K CB -1.936 30.515 32.500 -0.082 0.000 1.273 30 K HN 0.549 nan 8.250 nan 0.000 0.477 31 L N -0.683 120.494 121.223 -0.077 0.000 2.298 31 L HA 0.117 4.457 4.340 -0.000 0.000 0.209 31 L C 0.946 177.764 176.870 -0.087 0.000 1.084 31 L CA 0.694 55.490 54.840 -0.073 0.000 0.816 31 L CB 0.272 42.298 42.059 -0.055 0.000 0.967 31 L HN 0.352 nan 8.230 nan 0.000 0.460 32 A N -1.006 121.757 122.820 -0.096 0.000 2.356 32 A HA 0.688 5.008 4.320 -0.000 0.000 0.310 32 A C 0.654 178.131 177.584 -0.178 0.000 1.075 32 A CA 0.007 51.975 52.037 -0.114 0.000 0.746 32 A CB 1.386 20.348 19.000 -0.064 0.000 1.221 32 A HN 0.106 nan 8.150 nan 0.000 0.443 33 A N 0.849 123.490 122.820 -0.298 0.000 1.930 33 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 33 A C 1.081 178.497 177.584 -0.280 0.000 1.175 33 A CA 1.665 53.376 52.037 -0.544 0.000 0.627 33 A CB -0.556 17.811 19.000 -1.055 0.000 0.815 33 A HN 1.757 nan 8.150 nan 0.000 0.443 34 C N -1.752 117.494 119.300 -0.090 0.000 2.985 34 C HA 0.642 5.101 4.460 -0.000 0.000 0.332 34 C C -1.466 173.559 174.990 0.057 0.000 1.164 34 C CA -0.622 58.455 59.018 0.098 0.000 1.347 34 C CB 1.069 28.999 27.740 0.317 0.000 1.764 34 C HN 0.337 nan 8.230 nan 0.000 0.489 35 V N 4.963 124.914 119.914 0.061 0.000 2.638 35 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 35 V C -0.637 175.480 176.094 0.038 0.000 1.052 35 V CA -0.336 61.983 62.300 0.031 0.000 0.885 35 V CB 1.735 33.569 31.823 0.019 0.000 0.999 35 V HN 0.894 nan 8.190 nan 0.000 0.424 36 Q N 3.989 123.801 119.800 0.020 0.000 2.333 36 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 36 Q C -1.516 174.498 176.000 0.023 0.000 1.007 36 Q CA -0.564 55.254 55.803 0.024 0.000 0.810 36 Q CB 1.728 30.475 28.738 0.016 0.000 1.264 36 Q HN 0.761 nan 8.270 nan 0.000 0.452 37 I N 3.609 124.197 120.570 0.029 0.000 2.328 37 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 37 I C 0.680 176.819 176.117 0.036 0.000 1.012 37 I CA -0.688 60.632 61.300 0.033 0.000 1.195 37 I CB 1.543 39.560 38.000 0.028 0.000 1.350 37 I HN 0.664 nan 8.210 nan 0.000 0.464 38 G N 4.719 113.547 108.800 0.046 0.000 2.580 38 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 38 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 38 G C -0.397 174.530 174.900 0.046 0.000 1.212 38 G CA -0.404 44.725 45.100 0.048 0.000 0.939 38 G HN 0.585 nan 8.290 nan 0.000 0.513 39 Q N -0.613 119.214 119.800 0.044 0.000 2.368 39 Q HA 0.449 4.789 4.340 -0.000 0.000 0.237 39 Q C 0.777 176.814 176.000 0.061 0.000 0.987 39 Q CA -0.350 55.478 55.803 0.043 0.000 0.896 39 Q CB 1.032 29.791 28.738 0.034 0.000 1.241 39 Q HN 0.720 nan 8.270 nan 0.000 0.485 40 A N 0.949 123.809 122.820 0.066 0.000 2.586 40 A HA 0.212 4.532 4.320 -0.000 0.000 0.231 40 A C 0.027 177.693 177.584 0.138 0.000 1.055 40 A CA -0.014 52.089 52.037 0.110 0.000 0.756 40 A CB -0.192 18.880 19.000 0.120 0.000 0.988 40 A HN 0.522 nan 8.150 nan 0.000 0.509 41 V N -0.422 119.583 119.914 0.151 0.000 3.074 41 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 41 V C -0.238 175.909 176.094 0.088 0.000 1.117 41 V CA -0.902 61.470 62.300 0.120 0.000 1.014 41 V CB 1.834 33.707 31.823 0.084 0.000 1.057 41 V HN 0.907 nan 8.190 nan 0.000 0.438 42 E N 1.172 121.372 120.200 0.001 0.000 2.113 42 E HA 0.514 4.864 4.350 -0.000 0.000 0.273 42 E C -0.861 175.719 176.600 -0.033 0.000 0.924 42 E CA -0.344 55.971 56.400 -0.141 0.000 0.764 42 E CB 1.596 31.171 29.700 -0.208 0.000 1.104 42 E HN 0.839 nan 8.360 nan 0.000 0.406 43 S N 4.774 120.482 115.700 0.013 0.000 2.457 43 S HA 0.420 4.890 4.470 -0.000 0.000 0.289 43 S C -0.128 174.597 174.600 0.209 0.000 1.163 43 S CA -0.661 57.611 58.200 0.120 0.000 1.078 43 S CB 0.468 63.754 63.200 0.142 0.000 0.987 43 S HN 0.396 nan 8.310 nan 0.000 0.482 44 I N 4.918 125.594 120.570 0.176 0.000 2.378 44 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 44 I C -0.661 175.574 176.117 0.196 0.000 0.992 44 I CA -0.716 60.645 61.300 0.100 0.000 1.154 44 I CB 0.819 38.829 38.000 0.017 0.000 1.315 44 I HN 0.802 nan 8.210 nan 0.000 0.448 45 Y N 3.110 123.422 120.300 0.019 0.000 2.702 45 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 45 Y C -1.330 174.608 175.900 0.063 0.000 1.203 45 Y CA -1.146 56.977 58.100 0.038 0.000 1.072 45 Y CB 1.094 39.578 38.460 0.040 0.000 1.327 45 Y HN 0.463 nan 8.280 nan 0.000 0.456 46 Q N 2.318 122.186 119.800 0.113 0.000 2.241 46 Q HA 0.228 4.568 4.340 -0.000 0.000 0.254 46 Q C -1.681 174.483 176.000 0.273 0.000 0.917 46 Q CA -0.628 55.218 55.803 0.070 0.000 0.919 46 Q CB 2.433 31.204 28.738 0.054 0.000 1.237 46 Q HN 0.860 nan 8.270 nan 0.000 0.434 47 W N 4.299 125.587 121.300 -0.020 0.000 2.968 47 W HA 0.133 4.793 4.660 -0.000 0.000 0.337 47 W C -0.882 175.636 176.519 -0.002 0.000 1.060 47 W CA -0.417 56.951 57.345 0.038 0.000 1.240 47 W CB 1.143 30.662 29.460 0.099 0.000 1.370 47 W HN 0.760 nan 8.180 nan 0.000 0.459 48 D N 4.056 124.026 120.400 -0.716 0.000 2.837 48 D HA -0.294 4.345 4.640 -0.000 0.000 0.230 48 D C 0.378 176.530 176.300 -0.247 0.000 1.152 48 D CA 1.973 55.627 54.000 -0.577 0.000 0.736 48 D CB -1.517 38.910 40.800 -0.621 0.000 1.084 48 D HN 0.775 nan 8.370 nan 0.000 0.429 49 N N -0.858 117.743 118.700 -0.166 0.000 2.696 49 N HA -0.257 4.482 4.740 -0.000 0.000 0.249 49 N C -0.588 174.885 175.510 -0.062 0.000 1.090 49 N CA 0.835 53.833 53.050 -0.087 0.000 0.716 49 N CB -0.664 37.773 38.487 -0.084 0.000 1.020 49 N HN 0.487 nan 8.380 nan 0.000 0.548 50 N N 0.747 119.419 118.700 -0.048 0.000 2.477 50 N HA 0.376 5.116 4.740 -0.000 0.000 0.284 50 N C -0.305 175.177 175.510 -0.046 0.000 1.182 50 N CA -0.467 52.564 53.050 -0.031 0.000 0.949 50 N CB 1.443 39.927 38.487 -0.005 0.000 1.204 50 N HN 0.025 nan 8.380 nan 0.000 0.526 51 I N 1.759 122.289 120.570 -0.066 0.000 2.301 51 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 51 I C -0.393 175.621 176.117 -0.171 0.000 1.046 51 I CA -0.161 61.072 61.300 -0.112 0.000 1.282 51 I CB -0.184 37.772 38.000 -0.075 0.000 1.409 51 I HN 0.391 nan 8.210 nan 0.000 0.484 52 C N 6.566 125.654 119.300 -0.355 0.000 2.454 52 C HA 0.547 5.007 4.460 -0.000 0.000 0.336 52 C C -0.196 174.522 174.990 -0.453 0.000 1.189 52 C CA -0.664 58.087 59.018 -0.445 0.000 1.877 52 C CB 1.676 29.018 27.740 -0.664 0.000 2.348 52 C HN 0.674 nan 8.230 nan 0.000 0.508 53 Q N 1.161 120.835 119.800 -0.210 0.000 2.294 53 Q HA 0.493 4.833 4.340 -0.000 0.000 0.264 53 Q C -1.094 174.909 176.000 0.004 0.000 0.992 53 Q CA -0.072 55.679 55.803 -0.087 0.000 0.747 53 Q CB 1.400 30.081 28.738 -0.095 0.000 1.262 53 Q HN 0.770 nan 8.270 nan 0.000 0.452 54 S N 1.599 117.388 115.700 0.147 0.000 2.565 54 S HA 0.516 4.986 4.470 -0.000 0.000 0.290 54 S C -0.590 174.023 174.600 0.022 0.000 1.150 54 S CA -0.666 57.612 58.200 0.129 0.000 1.058 54 S CB 1.008 64.341 63.200 0.222 0.000 1.032 54 S HN 0.652 nan 8.310 nan 0.000 0.510 55 H N 0.772 119.905 119.070 0.104 0.000 2.580 55 H HA 0.530 5.086 4.556 -0.000 0.000 0.322 55 H C 0.080 175.454 175.328 0.077 0.000 1.082 55 H CA 0.066 56.162 56.048 0.080 0.000 1.383 55 H CB 0.689 30.485 29.762 0.056 0.000 1.450 55 H HN 0.666 nan 8.280 nan 0.000 0.505 56 E N 1.688 122.000 120.200 0.186 0.000 2.408 56 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 56 E C -1.200 175.466 176.600 0.110 0.000 0.935 56 E CA -1.007 55.470 56.400 0.129 0.000 0.775 56 E CB 3.193 32.965 29.700 0.121 0.000 1.277 56 E HN 0.175 nan 8.360 nan 0.000 0.455 57 V N 3.527 123.489 119.914 0.081 0.000 2.370 57 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 57 V C -2.283 173.858 176.094 0.080 0.000 1.023 57 V CA -1.976 60.366 62.300 0.070 0.000 0.857 57 V CB 1.710 33.558 31.823 0.043 0.000 0.985 57 V HN 0.454 nan 8.190 nan 0.000 0.443 58 P HA 0.395 nan 4.420 nan 0.000 0.284 58 P C -1.041 176.313 177.300 0.089 0.000 1.253 58 P CA -0.492 62.669 63.100 0.103 0.000 0.800 58 P CB 1.195 32.960 31.700 0.109 0.000 0.961 59 M N 2.018 121.675 119.600 0.094 0.000 2.393 59 M HA 0.310 4.789 4.480 -0.000 0.000 0.299 59 M C -0.185 176.107 176.300 -0.014 0.000 1.103 59 M CA -0.412 54.917 55.300 0.048 0.000 0.910 59 M CB 2.947 35.580 32.600 0.054 0.000 1.659 59 M HN 0.247 nan 8.290 nan 0.000 0.445 60 Q N 3.213 122.967 119.800 -0.075 0.000 2.307 60 Q HA 0.642 4.982 4.340 -0.000 0.000 0.262 60 Q C -1.220 174.683 176.000 -0.161 0.000 0.961 60 Q CA -0.412 55.251 55.803 -0.233 0.000 0.882 60 Q CB 2.439 31.028 28.738 -0.248 0.000 1.264 60 Q HN 0.605 nan 8.270 nan 0.000 0.446 61 I N 2.548 122.994 120.570 -0.207 0.000 2.378 61 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 61 I C -0.536 175.510 176.117 -0.119 0.000 0.992 61 I CA -0.654 60.575 61.300 -0.119 0.000 1.154 61 I CB 1.352 39.298 38.000 -0.090 0.000 1.315 61 I HN 0.300 nan 8.210 nan 0.000 0.448 62 K N 6.138 126.502 120.400 -0.060 0.000 2.274 62 K HA 0.723 5.043 4.320 -0.000 0.000 0.262 62 K C -0.973 175.585 176.600 -0.069 0.000 0.961 62 K CA -0.510 55.753 56.287 -0.040 0.000 0.833 62 K CB 1.666 34.198 32.500 0.052 0.000 1.102 62 K HN 0.808 nan 8.250 nan 0.000 0.436 63 C N 0.338 119.600 119.300 -0.064 0.000 3.321 63 C HA 0.549 5.009 4.460 -0.000 0.000 0.329 63 C C -0.924 174.036 174.990 -0.050 0.000 1.394 63 C CA -1.343 57.633 59.018 -0.070 0.000 1.291 63 C CB 0.902 28.622 27.740 -0.033 0.000 1.606 63 C HN 0.620 nan 8.230 nan 0.000 0.463 64 M N 2.420 121.989 119.600 -0.052 0.000 2.200 64 M HA 0.218 4.698 4.480 -0.000 0.000 0.355 64 M C 1.399 177.713 176.300 0.025 0.000 1.283 64 M CA 0.223 55.507 55.300 -0.026 0.000 1.124 64 M CB 0.625 33.200 32.600 -0.043 0.000 1.625 64 M HN 0.965 nan 8.290 nan 0.000 0.463 65 T N 1.380 115.952 114.554 0.029 0.000 2.822 65 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 65 T C 1.732 176.489 174.700 0.095 0.000 1.064 65 T CA 2.038 64.175 62.100 0.062 0.000 1.131 65 T CB -0.056 68.823 68.868 0.018 0.000 0.858 65 T HN 0.770 nan 8.240 nan 0.000 0.483 66 T N 1.300 115.885 114.554 0.052 0.000 2.821 66 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 66 T C 1.445 176.179 174.700 0.056 0.000 1.046 66 T CA 0.932 63.060 62.100 0.046 0.000 1.139 66 T CB -0.320 68.557 68.868 0.015 0.000 0.871 66 T HN 0.376 nan 8.240 nan 0.000 0.454 67 D N -0.118 120.309 120.400 0.044 0.000 2.363 67 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 67 D C 1.399 177.727 176.300 0.046 0.000 0.994 67 D CA 0.237 54.251 54.000 0.024 0.000 0.890 67 D CB -0.196 40.597 40.800 -0.012 0.000 0.906 67 D HN 0.521 nan 8.370 nan 0.000 0.530 68 Y N 2.353 122.664 120.300 0.018 0.000 2.081 68 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 68 Y C -0.834 175.107 175.900 0.067 0.000 1.163 68 Y CA 1.819 59.951 58.100 0.053 0.000 1.135 68 Y CB -1.190 37.303 38.460 0.054 0.000 0.970 68 Y HN 0.008 nan 8.280 nan 0.000 0.498 69 P HA -0.177 nan 4.420 nan 0.000 0.218 69 P C 1.248 178.460 177.300 -0.146 0.000 1.148 69 P CA 2.400 65.475 63.100 -0.042 0.000 0.822 69 P CB -0.284 31.459 31.700 0.072 0.000 0.784 70 A N -1.009 121.744 122.820 -0.111 0.000 1.930 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 70 A C 2.131 179.630 177.584 -0.142 0.000 1.176 70 A CA 0.967 52.940 52.037 -0.105 0.000 0.632 70 A CB -1.379 17.582 19.000 -0.064 0.000 0.819 70 A HN 0.089 nan 8.150 nan 0.000 0.445 71 I N -0.395 120.076 120.570 -0.164 0.000 2.142 71 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 71 I C 2.551 178.546 176.117 -0.203 0.000 1.078 71 I CA 1.866 63.092 61.300 -0.124 0.000 1.343 71 I CB -0.419 37.550 38.000 -0.051 0.000 1.046 71 I HN 0.536 nan 8.210 nan 0.000 0.405 72 E N 0.826 120.775 120.200 -0.418 0.000 2.049 72 E HA -0.350 4.000 4.350 -0.000 0.000 0.198 72 E C 2.215 178.525 176.600 -0.483 0.000 1.007 72 E CA 1.757 57.759 56.400 -0.664 0.000 0.809 72 E CB -0.048 29.284 29.700 -0.613 0.000 0.749 72 E HN 0.291 nan 8.360 nan 0.000 0.450 73 Q N 0.491 120.112 119.800 -0.299 0.000 2.045 73 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 73 Q C 2.145 178.039 176.000 -0.177 0.000 0.991 73 Q CA 1.620 57.304 55.803 -0.198 0.000 0.851 73 Q CB -0.637 28.023 28.738 -0.130 0.000 0.911 73 Q HN 0.385 nan 8.270 nan 0.000 0.418 74 L N -0.712 120.418 121.223 -0.156 0.000 1.994 74 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 74 L C 2.211 179.007 176.870 -0.123 0.000 1.071 74 L CA 1.635 56.407 54.840 -0.113 0.000 0.745 74 L CB -0.908 41.103 42.059 -0.081 0.000 0.892 74 L HN 0.165 nan 8.230 nan 0.000 0.431 75 V N -0.597 119.214 119.914 -0.171 0.000 2.307 75 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 75 V C 2.483 178.469 176.094 -0.180 0.000 1.045 75 V CA 1.642 63.858 62.300 -0.141 0.000 1.024 75 V CB -0.521 31.246 31.823 -0.094 0.000 0.651 75 V HN 0.333 nan 8.190 nan 0.000 0.449 76 I N 0.724 121.091 120.570 -0.338 0.000 2.163 76 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 76 I C 2.804 178.853 176.117 -0.114 0.000 1.085 76 I CA 2.405 63.544 61.300 -0.268 0.000 1.347 76 I CB -1.005 36.803 38.000 -0.319 0.000 1.044 76 I HN 0.483 nan 8.210 nan 0.000 0.408 77 T N -1.004 113.486 114.554 -0.107 0.000 2.951 77 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 77 T C 1.838 176.516 174.700 -0.037 0.000 1.073 77 T CA 1.078 63.142 62.100 -0.060 0.000 1.134 77 T CB -0.142 68.689 68.868 -0.061 0.000 0.884 77 T HN 0.235 nan 8.240 nan 0.000 0.479 78 M N -0.173 119.404 119.600 -0.038 0.000 2.349 78 M HA 0.136 4.616 4.480 -0.000 0.000 0.266 78 M C 1.028 177.308 176.300 -0.033 0.000 1.076 78 M CA 0.414 55.693 55.300 -0.036 0.000 1.126 78 M CB -0.387 32.190 32.600 -0.039 0.000 1.392 78 M HN 0.377 nan 8.290 nan 0.000 0.440 79 H N 1.787 120.791 119.070 -0.110 0.000 2.815 79 H HA 0.024 4.580 4.556 -0.000 0.000 0.350 79 H C -1.614 173.627 175.328 -0.144 0.000 1.080 79 H CA -0.790 55.173 56.048 -0.141 0.000 1.433 79 H CB 0.903 30.586 29.762 -0.132 0.000 1.432 79 H HN -0.108 nan 8.280 nan 0.000 0.592 80 P HA -0.074 nan 4.420 nan 0.000 0.227 80 P C -0.558 176.801 177.300 0.099 0.000 1.161 80 P CA 0.940 63.956 63.100 -0.140 0.000 0.788 80 P CB 0.317 31.844 31.700 -0.288 0.000 0.822 81 Y N 0.121 120.578 120.300 0.261 0.000 2.301 81 Y HA 0.161 4.711 4.550 -0.000 0.000 0.325 81 Y C 2.047 177.973 175.900 0.042 0.000 1.203 81 Y CA -0.943 57.229 58.100 0.119 0.000 1.255 81 Y CB 0.944 39.458 38.460 0.090 0.000 1.232 81 Y HN -0.159 nan 8.280 nan 0.000 0.501 82 E N 1.150 121.444 120.200 0.157 0.000 2.110 82 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 82 E C -0.192 176.424 176.600 0.027 0.000 0.988 82 E CA 0.997 57.437 56.400 0.066 0.000 0.804 82 E CB 0.182 29.910 29.700 0.047 0.000 0.745 82 E HN 0.294 nan 8.360 nan 0.000 0.458 83 V N 2.761 122.689 119.914 0.024 0.000 2.320 83 V HA 0.199 4.319 4.120 -0.000 0.000 0.257 83 V C -2.388 173.676 176.094 -0.051 0.000 0.996 83 V CA -1.306 60.984 62.300 -0.016 0.000 0.928 83 V CB 0.433 32.258 31.823 0.003 0.000 1.169 83 V HN 0.080 nan 8.190 nan 0.000 0.475 84 P HA 0.155 nan 4.420 nan 0.000 0.272 84 P C 0.051 177.287 177.300 -0.106 0.000 1.223 84 P CA -0.220 62.667 63.100 -0.355 0.000 0.784 84 P CB 0.740 31.907 31.700 -0.888 0.000 0.923 85 E N 1.595 121.773 120.200 -0.036 0.000 2.417 85 E HA 0.138 4.488 4.350 -0.000 0.000 0.261 85 E C -1.494 175.227 176.600 0.202 0.000 1.000 85 E CA -0.023 56.419 56.400 0.069 0.000 0.919 85 E CB -0.085 29.652 29.700 0.062 0.000 0.955 85 E HN 0.334 nan 8.360 nan 0.000 0.455 86 F N 7.268 127.228 119.950 0.018 0.000 3.395 86 F HA 0.249 4.776 4.527 -0.000 0.000 0.382 86 F C -1.365 174.499 175.800 0.108 0.000 1.264 86 F CA -0.777 57.257 58.000 0.058 0.000 1.277 86 F CB 0.634 39.647 39.000 0.021 0.000 1.780 86 F HN 0.402 nan 8.300 nan 0.000 0.691 87 I N 2.251 122.787 120.570 -0.056 0.000 2.730 87 I HA 0.958 5.128 4.170 -0.000 0.000 0.298 87 I C -1.394 174.693 176.117 -0.050 0.000 1.089 87 I CA -0.832 60.471 61.300 0.005 0.000 1.041 87 I CB 1.808 39.845 38.000 0.062 0.000 1.235 87 I HN 0.577 nan 8.210 nan 0.000 0.423 88 A N 3.794 126.603 122.820 -0.018 0.000 2.330 88 A HA 0.785 5.105 4.320 -0.000 0.000 0.327 88 A C -0.023 177.574 177.584 0.023 0.000 1.155 88 A CA -0.379 51.641 52.037 -0.030 0.000 0.803 88 A CB 1.084 20.023 19.000 -0.103 0.000 1.208 88 A HN 0.936 nan 8.150 nan 0.000 0.477 89 T N 0.254 114.843 114.554 0.059 0.000 2.912 89 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 89 T C -3.088 171.596 174.700 -0.028 0.000 1.030 89 T CA -2.193 59.932 62.100 0.042 0.000 1.020 89 T CB 1.921 70.872 68.868 0.138 0.000 1.056 89 T HN 0.409 nan 8.240 nan 0.000 0.480 90 P HA 0.425 nan 4.420 nan 0.000 0.286 90 P C -0.642 176.576 177.300 -0.138 0.000 1.269 90 P CA -0.585 62.425 63.100 -0.150 0.000 0.787 90 P CB 0.705 32.218 31.700 -0.312 0.000 0.920 91 I N 5.203 125.721 120.570 -0.087 0.000 2.337 91 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 91 I C 1.779 177.854 176.117 -0.071 0.000 1.046 91 I CA -0.244 61.023 61.300 -0.055 0.000 1.324 91 I CB 0.649 38.644 38.000 -0.009 0.000 1.409 91 I HN 0.356 nan 8.210 nan 0.000 0.494 92 I N 2.888 123.411 120.570 -0.079 0.000 3.976 92 I HA 0.551 4.721 4.170 -0.000 0.000 0.337 92 I C 0.462 176.578 176.117 -0.001 0.000 1.359 92 I CA -0.064 61.202 61.300 -0.057 0.000 1.098 92 I CB 0.214 38.157 38.000 -0.096 0.000 1.027 92 I HN 0.566 nan 8.210 nan 0.000 0.394 93 G N -0.174 108.636 108.800 0.016 0.000 2.547 93 G HA2 0.594 4.553 3.960 -0.000 0.000 0.291 93 G HA3 0.594 4.553 3.960 -0.000 0.000 0.291 93 G C -0.956 173.987 174.900 0.072 0.000 1.471 93 G CA -0.138 44.988 45.100 0.043 0.000 0.798 93 G HN 0.554 nan 8.290 nan 0.000 0.504 94 G N -1.367 107.494 108.800 0.101 0.000 2.343 94 G HA2 0.490 4.450 3.960 -0.000 0.000 0.289 94 G HA3 0.490 4.450 3.960 -0.000 0.000 0.289 94 G C -1.376 173.656 174.900 0.220 0.000 1.295 94 G CA -0.628 44.562 45.100 0.150 0.000 0.869 94 G HN 1.401 nan 8.290 nan 0.000 0.522 95 F N 2.922 122.917 119.950 0.074 0.000 2.519 95 F HA 0.411 4.938 4.527 0.000 0.000 0.381 95 F C 1.738 177.611 175.800 0.121 0.000 1.076 95 F CA 0.512 58.560 58.000 0.080 0.000 1.095 95 F CB 0.645 39.680 39.000 0.059 0.000 1.046 95 F HN 0.805 nan 8.300 nan 0.000 0.559 96 G N 6.607 115.282 108.800 -0.209 0.000 2.679 96 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 96 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 96 G C -0.820 173.891 174.900 -0.315 0.000 1.164 96 G CA 0.985 45.936 45.100 -0.247 0.000 0.769 96 G HN 0.563 nan 8.290 nan 0.000 0.610 97 P HA -0.010 nan 4.420 nan 0.000 0.223 97 P C 1.253 178.514 177.300 -0.065 0.000 1.151 97 P CA 0.611 63.492 63.100 -0.365 0.000 0.787 97 P CB -0.081 31.315 31.700 -0.507 0.000 0.788 98 Y N 0.349 120.594 120.300 -0.091 0.000 2.263 98 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 98 Y C 1.941 177.955 175.900 0.189 0.000 1.130 98 Y CA 1.283 59.476 58.100 0.154 0.000 1.179 98 Y CB -0.557 38.039 38.460 0.227 0.000 0.998 98 Y HN -0.216 nan 8.280 nan 0.000 0.532 99 L N -0.520 120.755 121.223 0.086 0.000 2.072 99 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 99 L C 2.446 179.287 176.870 -0.048 0.000 1.079 99 L CA 1.022 55.861 54.840 -0.002 0.000 0.752 99 L CB -0.740 41.344 42.059 0.042 0.000 0.906 99 L HN 0.179 nan 8.230 nan 0.000 0.436 100 Q N 0.186 119.970 119.800 -0.027 0.000 2.082 100 Q HA -0.295 4.045 4.340 -0.000 0.000 0.211 100 Q C 1.902 177.910 176.000 0.012 0.000 1.002 100 Q CA 2.464 58.256 55.803 -0.017 0.000 0.868 100 Q CB -0.688 28.040 28.738 -0.017 0.000 0.931 100 Q HN 0.533 nan 8.270 nan 0.000 0.414 101 W N 0.334 121.534 121.300 -0.166 0.000 2.335 101 W HA -0.176 4.484 4.660 -0.000 0.000 0.311 101 W C 1.733 178.135 176.519 -0.194 0.000 1.213 101 W CA 1.895 59.140 57.345 -0.166 0.000 1.274 101 W CB -0.530 28.825 29.460 -0.175 0.000 1.148 101 W HN 0.232 nan 8.180 nan 0.000 0.498 102 I N 0.901 121.249 120.570 -0.369 0.000 2.151 102 I HA -0.378 3.791 4.170 -0.000 0.000 0.243 102 I C 2.452 178.373 176.117 -0.326 0.000 1.080 102 I CA 2.165 63.170 61.300 -0.492 0.000 1.339 102 I CB -0.879 36.916 38.000 -0.341 0.000 1.039 102 I HN -0.047 nan 8.210 nan 0.000 0.409 103 K N 1.055 121.338 120.400 -0.194 0.000 2.103 103 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 103 K C 1.527 178.047 176.600 -0.133 0.000 1.048 103 K CA 1.777 57.986 56.287 -0.131 0.000 0.930 103 K CB -0.082 32.371 32.500 -0.078 0.000 0.716 103 K HN 0.235 nan 8.250 nan 0.000 0.444 104 D N -0.407 119.908 120.400 -0.142 0.000 2.333 104 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 104 D C 1.155 177.362 176.300 -0.155 0.000 0.984 104 D CA 0.449 54.385 54.000 -0.107 0.000 0.873 104 D CB -0.035 40.741 40.800 -0.039 0.000 0.935 104 D HN 0.274 nan 8.370 nan 0.000 0.521 105 N N 0.433 118.962 118.700 -0.285 0.000 2.412 105 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 105 N C -0.017 175.360 175.510 -0.222 0.000 1.101 105 N CA 0.091 52.953 53.050 -0.313 0.000 0.881 105 N CB 0.440 38.568 38.487 -0.599 0.000 0.969 105 N HN -0.074 nan 8.380 nan 0.000 0.459 106 S N 1.757 117.344 115.700 -0.188 0.000 2.399 106 S HA 0.412 4.882 4.470 -0.000 0.000 0.301 106 S C -2.567 171.979 174.600 -0.090 0.000 1.093 106 S CA -1.294 56.828 58.200 -0.129 0.000 1.077 106 S CB 1.016 64.145 63.200 -0.118 0.000 0.980 106 S HN -0.028 nan 8.310 nan 0.000 0.494 107 P HA 0.204 nan 4.420 nan 0.000 0.267 107 P C -0.196 177.078 177.300 -0.043 0.000 1.200 107 P CA -0.076 62.992 63.100 -0.052 0.000 0.772 107 P CB 0.673 32.347 31.700 -0.044 0.000 0.855 108 S N 0.000 115.680 115.700 -0.034 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 108 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517