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 2ewc_1_K DATA FIRST_RESID 2 DATA SEQUENCE KTIRRYDVNE DRGHTGLVEA GDFYYLNYCV GNVGQDIESQ INGAFDEXER DATA SEQUENCE RLALVGLTLD AVVQXDCLFR DVWNIPVXEK XIKERFNGRY PARKSIQTEF DATA SEQUENCE AHHGGPQGLL FQVDGVAYSK H 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.579 176.600 -0.034 0.000 0.988 2 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 2 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 3 T N 2.470 117.002 114.554 -0.036 0.000 2.794 3 T HA 0.531 4.880 4.350 -0.000 0.000 0.280 3 T C 0.090 174.774 174.700 -0.027 0.000 0.987 3 T CA -0.505 61.578 62.100 -0.028 0.000 0.993 3 T CB 0.785 69.638 68.868 -0.026 0.000 0.939 3 T HN 0.220 nan 8.240 nan 0.000 0.449 4 I N 4.243 124.800 120.570 -0.022 0.000 2.683 4 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 4 I C 0.869 176.974 176.117 -0.021 0.000 1.175 4 I CA 0.275 61.567 61.300 -0.012 0.000 1.429 4 I CB 0.231 38.224 38.000 -0.013 0.000 1.371 4 I HN 0.285 nan 8.210 nan 0.000 0.569 5 R N 6.946 127.447 120.500 0.002 0.000 2.494 5 R HA 0.570 4.910 4.340 -0.000 0.000 0.305 5 R C -0.753 175.487 176.300 -0.100 0.000 0.959 5 R CA -0.906 55.141 56.100 -0.090 0.000 0.864 5 R CB 1.635 31.905 30.300 -0.050 0.000 1.159 5 R HN 0.559 nan 8.270 nan 0.000 0.446 6 R N 2.656 123.020 120.500 -0.226 0.000 2.310 6 R HA 0.342 4.682 4.340 -0.000 0.000 0.324 6 R C -0.859 175.308 176.300 -0.220 0.000 0.955 6 R CA -0.410 55.629 56.100 -0.102 0.000 0.830 6 R CB 1.038 31.314 30.300 -0.041 0.000 1.154 6 R HN 0.499 nan 8.270 nan 0.000 0.458 7 Y N 0.536 120.879 120.300 0.072 0.000 2.457 7 Y HA 0.136 4.686 4.550 -0.000 0.000 0.333 7 Y C 0.590 176.522 175.900 0.055 0.000 1.119 7 Y CA -0.890 57.247 58.100 0.062 0.000 1.143 7 Y CB 1.282 39.786 38.460 0.074 0.000 1.230 7 Y HN 0.641 nan 8.280 nan 0.000 0.469 8 D N 0.268 120.783 120.400 0.192 0.000 2.705 8 D HA -0.157 4.483 4.640 -0.000 0.000 0.240 8 D C -1.360 174.996 176.300 0.094 0.000 1.137 8 D CA 0.262 54.335 54.000 0.123 0.000 0.677 8 D CB -0.806 40.065 40.800 0.119 0.000 1.049 8 D HN 0.224 nan 8.370 nan 0.000 0.427 9 V N 1.561 121.508 119.914 0.055 0.000 2.614 9 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 9 V C 0.947 177.019 176.094 -0.037 0.000 1.049 9 V CA -0.339 61.973 62.300 0.020 0.000 1.038 9 V CB 1.564 33.386 31.823 -0.002 0.000 0.980 9 V HN 0.448 nan 8.190 nan 0.000 0.481 10 N N 3.532 122.150 118.700 -0.137 0.000 2.626 10 N HA 0.201 4.941 4.740 -0.000 0.000 0.242 10 N C 0.824 176.201 175.510 -0.222 0.000 1.005 10 N CA -0.418 52.493 53.050 -0.232 0.000 0.905 10 N CB 1.399 39.608 38.487 -0.463 0.000 1.128 10 N HN 0.633 nan 8.380 nan 0.000 0.512 11 E N 1.696 121.827 120.200 -0.116 0.000 2.150 11 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 11 E C 0.250 176.806 176.600 -0.074 0.000 0.985 11 E CA 0.990 57.343 56.400 -0.078 0.000 0.814 11 E CB 0.337 30.009 29.700 -0.046 0.000 0.752 11 E HN 0.607 nan 8.360 nan 0.000 0.466 12 D N 0.741 121.096 120.400 -0.075 0.000 2.117 12 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 12 D C 1.840 178.108 176.300 -0.053 0.000 0.982 12 D CA 0.761 54.731 54.000 -0.049 0.000 0.828 12 D CB -0.002 40.780 40.800 -0.031 0.000 0.967 12 D HN 0.028 nan 8.370 nan 0.000 0.464 13 R N -0.121 120.309 120.500 -0.117 0.000 2.240 13 R HA 0.133 4.473 4.340 -0.000 0.000 0.203 13 R C 1.260 177.519 176.300 -0.067 0.000 1.011 13 R CA 0.566 56.613 56.100 -0.088 0.000 1.007 13 R CB -0.535 29.679 30.300 -0.144 0.000 0.911 13 R HN 0.186 nan 8.270 nan 0.000 0.468 14 G N 2.529 111.260 108.800 -0.114 0.000 2.272 14 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 14 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 14 G C -0.397 174.520 174.900 0.028 0.000 1.067 14 G CA 1.014 46.091 45.100 -0.037 0.000 0.902 14 G HN 0.690 nan 8.290 nan 0.000 0.500 15 H N -2.514 116.571 119.070 0.025 0.000 2.946 15 H HA 0.839 5.395 4.556 -0.000 0.000 0.365 15 H C -0.378 174.952 175.328 0.003 0.000 1.197 15 H CA -0.610 55.449 56.048 0.018 0.000 1.131 15 H CB 0.993 30.769 29.762 0.023 0.000 1.849 15 H HN 0.077 nan 8.280 nan 0.000 0.555 16 T N 1.567 116.277 114.554 0.260 0.000 2.771 16 T HA 0.346 4.696 4.350 -0.000 0.000 0.281 16 T C 1.456 176.271 174.700 0.192 0.000 0.982 16 T CA -0.080 62.135 62.100 0.193 0.000 0.978 16 T CB 1.359 70.300 68.868 0.122 0.000 0.930 16 T HN 0.904 nan 8.240 nan 0.000 0.447 17 G N 2.302 111.209 108.800 0.179 0.000 2.422 17 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 17 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 17 G C 0.194 175.147 174.900 0.089 0.000 1.146 17 G CA 0.725 45.875 45.100 0.082 0.000 0.769 17 G HN 0.523 nan 8.290 nan 0.000 0.547 18 L N 0.139 121.467 121.223 0.174 0.000 2.516 18 L HA 0.590 4.930 4.340 -0.000 0.000 0.267 18 L C -1.191 175.877 176.870 0.330 0.000 0.957 18 L CA -0.664 54.312 54.840 0.226 0.000 0.860 18 L CB 2.467 44.634 42.059 0.180 0.000 1.265 18 L HN -0.132 nan 8.230 nan 0.000 0.403 19 V N 4.130 124.235 119.914 0.318 0.000 2.370 19 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 19 V C -0.090 176.198 176.094 0.323 0.000 1.023 19 V CA -0.582 61.898 62.300 0.300 0.000 0.857 19 V CB 1.564 33.511 31.823 0.208 0.000 0.985 19 V HN 0.796 nan 8.190 nan 0.000 0.443 20 E N 3.883 124.254 120.200 0.286 0.000 2.146 20 E HA 0.641 4.991 4.350 -0.000 0.000 0.282 20 E C -0.452 176.138 176.600 -0.018 0.000 0.989 20 E CA -0.546 55.873 56.400 0.031 0.000 0.799 20 E CB 1.240 31.077 29.700 0.228 0.000 1.088 20 E HN 0.820 nan 8.360 nan 0.000 0.397 21 A N 4.509 127.292 122.820 -0.062 0.000 2.545 21 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 21 A C 0.579 178.174 177.584 0.017 0.000 1.252 21 A CA 0.090 52.143 52.037 0.026 0.000 0.753 21 A CB 0.612 19.687 19.000 0.125 0.000 1.144 21 A HN 0.952 nan 8.150 nan 0.000 0.457 22 G N 2.098 110.858 108.800 -0.067 0.000 2.596 22 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.304 22 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.304 22 G C 0.469 175.274 174.900 -0.158 0.000 1.189 22 G CA 0.821 45.867 45.100 -0.090 0.000 0.986 22 G HN 0.587 nan 8.290 nan 0.000 0.548 23 D N 0.796 121.197 120.400 0.001 0.000 2.340 23 D HA 0.303 4.943 4.640 -0.000 0.000 0.220 23 D C 0.563 176.633 176.300 -0.383 0.000 1.039 23 D CA 0.473 54.387 54.000 -0.143 0.000 0.866 23 D CB 0.071 40.724 40.800 -0.244 0.000 0.913 23 D HN 0.180 nan 8.370 nan 0.000 0.523 24 F N -0.195 119.669 119.950 -0.143 0.000 2.507 24 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 24 F C -0.351 175.201 175.800 -0.412 0.000 1.068 24 F CA -0.998 56.947 58.000 -0.091 0.000 0.965 24 F CB 1.298 40.321 39.000 0.038 0.000 1.192 24 F HN -0.266 nan 8.300 nan 0.000 0.476 25 Y N 1.073 121.396 120.300 0.038 0.000 2.373 25 Y HA 0.445 4.995 4.550 -0.000 0.000 0.336 25 Y C -1.311 174.498 175.900 -0.152 0.000 0.979 25 Y CA -1.125 56.993 58.100 0.030 0.000 1.080 25 Y CB 1.319 39.777 38.460 -0.002 0.000 1.190 25 Y HN 0.402 nan 8.280 nan 0.000 0.446 26 Y N 3.656 124.099 120.300 0.237 0.000 2.328 26 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 26 Y C -0.539 175.444 175.900 0.138 0.000 0.966 26 Y CA -0.830 57.371 58.100 0.168 0.000 1.136 26 Y CB 1.157 39.686 38.460 0.115 0.000 1.170 26 Y HN 0.431 nan 8.280 nan 0.000 0.470 27 L N 4.069 125.415 121.223 0.205 0.000 2.289 27 L HA 0.273 4.613 4.340 -0.000 0.000 0.285 27 L C 0.555 177.476 176.870 0.085 0.000 1.049 27 L CA -0.315 54.599 54.840 0.123 0.000 0.804 27 L CB 0.640 42.752 42.059 0.088 0.000 1.195 27 L HN 0.696 nan 8.230 nan 0.000 0.428 28 N N 1.949 120.646 118.700 -0.005 0.000 2.381 28 N HA -0.080 4.660 4.740 -0.000 0.000 0.241 28 N C -0.597 174.815 175.510 -0.164 0.000 1.279 28 N CA -0.362 52.599 53.050 -0.148 0.000 0.896 28 N CB 0.504 38.754 38.487 -0.396 0.000 1.118 28 N HN 0.454 nan 8.380 nan 0.000 0.438 29 Y N 0.029 120.253 120.300 -0.127 0.000 2.987 29 Y HA 0.072 4.622 4.550 -0.000 0.000 0.339 29 Y C -0.318 175.500 175.900 -0.137 0.000 1.272 29 Y CA -1.036 56.985 58.100 -0.132 0.000 1.562 29 Y CB -0.275 38.100 38.460 -0.142 0.000 1.253 29 Y HN 0.142 nan 8.280 nan 0.000 0.604 30 C N 5.315 124.609 119.300 -0.010 0.000 2.456 30 C HA 0.838 5.298 4.460 -0.000 0.000 0.325 30 C C -0.145 174.832 174.990 -0.022 0.000 1.217 30 C CA -0.976 58.016 59.018 -0.043 0.000 1.687 30 C CB 1.055 28.795 27.740 0.000 0.000 2.270 30 C HN 0.904 nan 8.230 nan 0.000 0.499 31 V N 1.507 121.407 119.914 -0.024 0.000 3.120 31 V HA 0.979 5.099 4.120 -0.000 0.000 0.303 31 V C -0.318 175.752 176.094 -0.040 0.000 1.238 31 V CA 0.445 62.715 62.300 -0.050 0.000 1.008 31 V CB 2.381 34.176 31.823 -0.047 0.000 1.064 31 V HN 1.248 nan 8.190 nan 0.000 0.434 32 G N 2.060 110.830 108.800 -0.050 0.000 2.579 32 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 32 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 32 G C -0.700 174.175 174.900 -0.041 0.000 1.484 32 G CA -0.176 44.903 45.100 -0.035 0.000 0.813 32 G HN 0.976 nan 8.290 nan 0.000 0.515 33 N N -1.345 117.337 118.700 -0.030 0.000 2.740 33 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 33 N C 0.499 175.987 175.510 -0.036 0.000 1.062 33 N CA 1.024 54.059 53.050 -0.025 0.000 0.704 33 N CB -1.218 37.257 38.487 -0.020 0.000 0.968 33 N HN 0.694 nan 8.380 nan 0.000 0.547 34 V N -0.628 119.252 119.914 -0.057 0.000 2.715 34 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 34 V C 1.790 177.864 176.094 -0.035 0.000 1.054 34 V CA 1.092 63.337 62.300 -0.091 0.000 1.077 34 V CB 1.090 32.800 31.823 -0.187 0.000 0.972 34 V HN 0.702 nan 8.190 nan 0.000 0.484 35 G N 3.048 111.837 108.800 -0.017 0.000 2.213 35 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 35 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 35 G C 0.169 175.090 174.900 0.035 0.000 0.991 35 G CA 0.216 45.340 45.100 0.039 0.000 0.629 35 G HN 0.637 nan 8.290 nan 0.000 0.517 36 Q N 0.764 120.572 119.800 0.013 0.000 2.171 36 Q HA 0.486 4.826 4.340 -0.000 0.000 0.217 36 Q C 0.274 176.284 176.000 0.016 0.000 0.995 36 Q CA -0.327 55.484 55.803 0.014 0.000 0.979 36 Q CB 0.709 29.449 28.738 0.004 0.000 1.152 36 Q HN 0.509 nan 8.270 nan 0.000 0.525 37 D N -0.176 120.233 120.400 0.016 0.000 2.354 37 D HA -0.100 4.540 4.640 -0.000 0.000 0.238 37 D C 0.780 177.085 176.300 0.007 0.000 1.250 37 D CA -0.276 53.736 54.000 0.020 0.000 0.911 37 D CB 0.614 41.425 40.800 0.019 0.000 1.163 37 D HN 0.473 nan 8.370 nan 0.000 0.456 38 I N -0.140 120.441 120.570 0.018 0.000 2.163 38 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 38 I C 2.136 178.210 176.117 -0.071 0.000 1.085 38 I CA 1.800 63.102 61.300 0.004 0.000 1.347 38 I CB -0.535 37.498 38.000 0.055 0.000 1.044 38 I HN 0.659 nan 8.210 nan 0.000 0.408 39 E N -0.283 119.889 120.200 -0.048 0.000 2.085 39 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 39 E C 2.216 178.771 176.600 -0.075 0.000 0.994 39 E CA 1.658 58.019 56.400 -0.065 0.000 0.801 39 E CB -0.086 29.602 29.700 -0.021 0.000 0.743 39 E HN 0.566 nan 8.360 nan 0.000 0.453 40 S N 0.558 116.231 115.700 -0.045 0.000 2.368 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 40 S C 1.877 176.441 174.600 -0.061 0.000 1.030 40 S CA 1.025 59.203 58.200 -0.036 0.000 0.999 40 S CB -0.178 63.012 63.200 -0.017 0.000 0.844 40 S HN 0.332 nan 8.310 nan 0.000 0.459 41 Q N 0.201 119.956 119.800 -0.076 0.000 2.167 41 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 41 Q C 2.118 178.036 176.000 -0.136 0.000 0.970 41 Q CA 0.979 56.738 55.803 -0.074 0.000 0.855 41 Q CB -0.294 28.421 28.738 -0.037 0.000 0.911 41 Q HN 0.544 nan 8.270 nan 0.000 0.438 42 I N 0.750 121.114 120.570 -0.344 0.000 2.233 42 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 42 I C 1.680 177.526 176.117 -0.452 0.000 1.093 42 I CA 1.147 62.016 61.300 -0.718 0.000 1.380 42 I CB -0.255 37.213 38.000 -0.887 0.000 1.067 42 I HN 0.211 nan 8.210 nan 0.000 0.413 43 N N 0.532 119.130 118.700 -0.170 0.000 2.104 43 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 43 N C 1.924 177.449 175.510 0.026 0.000 1.024 43 N CA 1.312 54.372 53.050 0.016 0.000 0.853 43 N CB -0.281 38.229 38.487 0.039 0.000 1.008 43 N HN 0.399 nan 8.380 nan 0.000 0.424 44 G N 0.226 109.013 108.800 -0.022 0.000 2.422 44 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 44 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 44 G C 1.528 176.433 174.900 0.008 0.000 1.140 44 G CA 0.742 45.841 45.100 -0.001 0.000 0.775 44 G HN 0.374 nan 8.290 nan 0.000 0.545 45 A N 0.607 123.416 122.820 -0.019 0.000 1.898 45 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 45 A C 2.102 179.739 177.584 0.088 0.000 1.181 45 A CA 1.212 53.252 52.037 0.005 0.000 0.620 45 A CB -0.492 18.533 19.000 0.043 0.000 0.819 45 A HN 0.237 nan 8.150 nan 0.000 0.442 46 F N 0.982 121.007 119.950 0.124 0.000 2.171 46 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 46 F C 2.006 177.816 175.800 0.016 0.000 1.090 46 F CA 1.013 59.065 58.000 0.087 0.000 1.293 46 F CB -0.861 38.194 39.000 0.090 0.000 1.013 46 F HN 0.229 nan 8.300 nan 0.000 0.486 47 D N 0.202 120.712 120.400 0.184 0.000 2.104 47 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 47 D C 1.295 177.628 176.300 0.054 0.000 0.994 47 D CA 0.918 54.968 54.000 0.083 0.000 0.830 47 D CB -0.520 40.311 40.800 0.051 0.000 0.959 47 D HN 0.389 nan 8.370 nan 0.000 0.452 51 R N 1.966 122.451 120.500 -0.025 0.000 2.083 51 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 51 R C 2.145 178.421 176.300 -0.039 0.000 1.137 51 R CA 1.803 57.886 56.100 -0.028 0.000 0.951 51 R CB 0.072 30.366 30.300 -0.011 0.000 0.851 51 R HN 0.001 nan 8.270 nan 0.000 0.434 52 R N 0.135 120.616 120.500 -0.032 0.000 2.066 52 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 52 R C 2.435 178.677 176.300 -0.097 0.000 1.131 52 R CA 1.490 57.567 56.100 -0.039 0.000 0.955 52 R CB -0.383 29.912 30.300 -0.009 0.000 0.851 52 R HN 0.248 nan 8.270 nan 0.000 0.432 53 L N 0.272 121.430 121.223 -0.107 0.000 2.127 53 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 53 L C 2.557 179.303 176.870 -0.207 0.000 1.089 53 L CA 1.122 55.854 54.840 -0.181 0.000 0.757 53 L CB -0.560 41.404 42.059 -0.160 0.000 0.899 53 L HN 0.266 nan 8.230 nan 0.000 0.434 54 A N -0.034 122.697 122.820 -0.149 0.000 2.067 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 54 A C 2.232 179.729 177.584 -0.144 0.000 1.158 54 A CA 0.987 52.944 52.037 -0.135 0.000 0.661 54 A CB -0.521 18.424 19.000 -0.092 0.000 0.801 54 A HN 0.390 nan 8.150 nan 0.000 0.452 55 L N -0.360 120.765 121.223 -0.162 0.000 2.191 55 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 55 L C 1.811 178.503 176.870 -0.296 0.000 1.103 55 L CA 1.351 56.082 54.840 -0.182 0.000 0.769 55 L CB -0.257 41.699 42.059 -0.171 0.000 0.908 55 L HN 0.440 nan 8.230 nan 0.000 0.438 56 V N -4.268 115.425 119.914 -0.368 0.000 3.214 56 V HA 0.540 4.660 4.120 -0.000 0.000 0.330 56 V C 1.103 177.020 176.094 -0.294 0.000 1.403 56 V CA 0.150 62.224 62.300 -0.377 0.000 1.143 56 V CB -0.160 31.363 31.823 -0.500 0.000 1.098 56 V HN 0.412 nan 8.190 nan 0.000 0.463 57 G N 0.800 109.461 108.800 -0.231 0.000 2.143 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 57 G C -0.144 174.622 174.900 -0.223 0.000 0.991 57 G CA 0.669 45.654 45.100 -0.191 0.000 0.689 57 G HN 0.582 nan 8.290 nan 0.000 0.522 58 L N 0.145 121.204 121.223 -0.273 0.000 2.332 58 L HA 0.855 5.195 4.340 -0.000 0.000 0.269 58 L C 1.024 177.769 176.870 -0.208 0.000 1.016 58 L CA -0.296 54.380 54.840 -0.273 0.000 0.809 58 L CB 1.982 43.806 42.059 -0.390 0.000 1.280 58 L HN 0.401 nan 8.230 nan 0.000 0.447 59 T N -2.982 111.461 114.554 -0.184 0.000 2.858 59 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 59 T C 0.967 175.565 174.700 -0.170 0.000 1.052 59 T CA -0.860 61.138 62.100 -0.169 0.000 1.009 59 T CB 0.959 69.733 68.868 -0.157 0.000 1.241 59 T HN 0.419 nan 8.240 nan 0.000 0.542 60 L N 0.171 121.257 121.223 -0.227 0.000 2.187 60 L HA -0.087 4.253 4.340 -0.000 0.000 0.213 60 L C 1.977 178.778 176.870 -0.116 0.000 1.100 60 L CA 1.438 56.106 54.840 -0.286 0.000 0.765 60 L CB -0.703 40.904 42.059 -0.752 0.000 0.904 60 L HN 0.722 nan 8.230 nan 0.000 0.437 61 D N 0.161 120.493 120.400 -0.112 0.000 2.265 61 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 61 D C 1.994 178.286 176.300 -0.014 0.000 0.977 61 D CA 1.162 55.133 54.000 -0.048 0.000 0.871 61 D CB 0.110 40.865 40.800 -0.074 0.000 0.925 61 D HN 0.312 nan 8.370 nan 0.000 0.485 62 A N -0.235 122.563 122.820 -0.037 0.000 2.251 62 A HA 0.128 4.447 4.320 -0.000 0.000 0.209 62 A C 0.750 178.361 177.584 0.044 0.000 1.187 62 A CA -0.051 51.975 52.037 -0.017 0.000 0.823 62 A CB 0.297 19.234 19.000 -0.105 0.000 0.846 62 A HN 0.024 nan 8.150 nan 0.000 0.486 63 V N 1.462 121.423 119.914 0.078 0.000 2.455 63 V HA 0.141 4.261 4.120 -0.000 0.000 0.273 63 V C 1.477 177.646 176.094 0.125 0.000 1.045 63 V CA 0.483 62.860 62.300 0.128 0.000 0.976 63 V CB 1.128 33.081 31.823 0.217 0.000 0.993 63 V HN 0.413 nan 8.190 nan 0.000 0.475 64 V N 1.326 121.306 119.914 0.110 0.000 3.431 64 V HA 0.340 4.459 4.120 -0.000 0.000 0.253 64 V C 0.431 176.571 176.094 0.076 0.000 1.184 64 V CA 0.654 63.008 62.300 0.090 0.000 1.104 64 V CB 0.503 32.386 31.823 0.100 0.000 0.799 64 V HN 0.760 nan 8.190 nan 0.000 0.462 68 C N 2.158 121.459 119.300 0.002 0.000 2.303 68 C HA 0.676 5.136 4.460 -0.000 0.000 0.326 68 C C -0.229 174.644 174.990 -0.196 0.000 1.285 68 C CA -0.755 58.169 59.018 -0.156 0.000 1.675 68 C CB -0.044 27.744 27.740 0.081 0.000 2.289 68 C HN 0.401 nan 8.230 nan 0.000 0.512 69 L N 3.717 124.652 121.223 -0.479 0.000 2.280 69 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 69 L C -0.417 176.357 176.870 -0.160 0.000 1.023 69 L CA -0.025 54.699 54.840 -0.193 0.000 0.819 69 L CB 0.107 42.142 42.059 -0.040 0.000 1.212 69 L HN 0.561 nan 8.230 nan 0.000 0.420 70 F N 1.960 121.978 119.950 0.114 0.000 2.508 70 F HA 0.483 5.010 4.527 -0.000 0.000 0.325 70 F C 1.363 177.218 175.800 0.091 0.000 1.090 70 F CA -0.769 57.374 58.000 0.238 0.000 0.945 70 F CB 1.836 40.956 39.000 0.199 0.000 1.156 70 F HN 0.436 nan 8.300 nan 0.000 0.463 71 R N 0.381 121.133 120.500 0.421 0.000 2.090 71 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 71 R C -0.360 176.050 176.300 0.184 0.000 1.110 71 R CA 1.338 57.557 56.100 0.197 0.000 0.973 71 R CB 0.065 30.549 30.300 0.307 0.000 0.869 71 R HN 0.626 nan 8.270 nan 0.000 0.440 72 D N 0.094 120.655 120.400 0.268 0.000 2.440 72 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 72 D C 0.299 176.652 176.300 0.087 0.000 1.180 72 D CA -0.244 53.873 54.000 0.196 0.000 0.894 72 D CB 1.981 42.899 40.800 0.197 0.000 1.111 72 D HN -0.078 nan 8.370 nan 0.000 0.544 73 V N 4.406 124.281 119.914 -0.064 0.000 2.913 73 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 73 V C 1.070 176.817 176.094 -0.579 0.000 1.098 73 V CA 1.006 63.023 62.300 -0.472 0.000 1.121 73 V CB -0.442 31.169 31.823 -0.353 0.000 0.714 73 V HN 0.590 nan 8.190 nan 0.000 0.487 74 W N -0.109 121.044 121.300 -0.245 0.000 2.721 74 W HA -0.014 4.646 4.660 0.000 0.000 0.245 74 W C 1.856 178.253 176.519 -0.203 0.000 1.276 74 W CA 0.359 57.591 57.345 -0.188 0.000 1.342 74 W CB -0.420 28.982 29.460 -0.098 0.000 1.135 74 W HN 0.262 nan 8.180 nan 0.000 0.654 75 N N 0.486 119.119 118.700 -0.111 0.000 2.449 75 N HA -0.000 4.740 4.740 -0.000 0.000 0.191 75 N C 1.429 176.836 175.510 -0.173 0.000 1.161 75 N CA 0.578 53.589 53.050 -0.066 0.000 0.863 75 N CB -0.294 38.274 38.487 0.135 0.000 0.980 75 N HN 0.278 nan 8.380 nan 0.000 0.458 76 I N 1.657 121.970 120.570 -0.428 0.000 2.151 76 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 76 I C -0.634 175.472 176.117 -0.018 0.000 1.080 76 I CA 1.483 62.636 61.300 -0.245 0.000 1.339 76 I CB -1.099 36.732 38.000 -0.282 0.000 1.039 76 I HN 0.068 nan 8.210 nan 0.000 0.409 77 P HA -0.081 nan 4.420 nan 0.000 0.216 77 P C 0.864 178.184 177.300 0.034 0.000 1.150 77 P CA 0.908 64.017 63.100 0.015 0.000 0.837 77 P CB -0.043 31.672 31.700 0.025 0.000 0.786 84 K N 1.711 122.221 120.400 0.183 0.000 2.097 84 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 84 K C 1.486 178.222 176.600 0.226 0.000 1.049 84 K CA 1.646 58.083 56.287 0.250 0.000 0.933 84 K CB -0.006 32.566 32.500 0.121 0.000 0.717 84 K HN 0.391 nan 8.250 nan 0.000 0.442 85 E N 0.300 120.596 120.200 0.160 0.000 2.072 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 85 E C 2.035 178.683 176.600 0.081 0.000 0.982 85 E CA 0.812 57.275 56.400 0.106 0.000 0.803 85 E CB 0.161 29.912 29.700 0.085 0.000 0.755 85 E HN 0.224 nan 8.360 nan 0.000 0.453 86 R N -0.693 119.863 120.500 0.094 0.000 2.189 86 R HA 0.084 4.424 4.340 -0.000 0.000 0.203 86 R C 1.440 177.636 176.300 -0.173 0.000 1.012 86 R CA 0.431 56.498 56.100 -0.056 0.000 1.015 86 R CB 0.171 30.393 30.300 -0.129 0.000 0.938 86 R HN 0.104 nan 8.270 nan 0.000 0.472 87 F N 0.820 120.739 119.950 -0.052 0.000 2.776 87 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 87 F C 0.556 176.277 175.800 -0.131 0.000 1.116 87 F CA -0.076 57.879 58.000 -0.075 0.000 1.375 87 F CB -0.120 38.900 39.000 0.032 0.000 1.109 87 F HN 0.031 nan 8.300 nan 0.000 0.585 88 N N 0.776 119.523 118.700 0.079 0.000 2.688 88 N HA -0.233 4.507 4.740 -0.000 0.000 0.258 88 N C 1.086 176.512 175.510 -0.140 0.000 1.016 88 N CA 0.382 53.422 53.050 -0.017 0.000 0.747 88 N CB -0.913 37.544 38.487 -0.049 0.000 0.895 88 N HN 0.665 nan 8.380 nan 0.000 0.543 89 G N 0.026 108.650 108.800 -0.293 0.000 2.205 89 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 89 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 89 G C 0.062 174.498 174.900 -0.775 0.000 0.980 89 G CA 0.585 45.398 45.100 -0.478 0.000 0.632 89 G HN 0.553 nan 8.290 nan 0.000 0.533 90 R N -0.031 120.027 120.500 -0.737 0.000 2.371 90 R HA 0.552 4.892 4.340 -0.000 0.000 0.312 90 R C -1.206 174.873 176.300 -0.368 0.000 0.980 90 R CA -0.530 55.287 56.100 -0.471 0.000 0.867 90 R CB 0.898 31.089 30.300 -0.182 0.000 1.163 90 R HN 0.228 nan 8.270 nan 0.000 0.492 91 Y N 2.338 122.644 120.300 0.011 0.000 2.446 91 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 91 Y C -1.625 174.219 175.900 -0.092 0.000 1.055 91 Y CA -2.840 55.201 58.100 -0.099 0.000 1.101 91 Y CB 0.600 38.982 38.460 -0.130 0.000 1.221 91 Y HN 0.452 nan 8.280 nan 0.000 0.460 92 P HA 0.455 nan 4.420 nan 0.000 0.278 92 P C -0.933 176.371 177.300 0.007 0.000 1.266 92 P CA -0.717 62.388 63.100 0.009 0.000 0.807 92 P CB 0.778 32.469 31.700 -0.015 0.000 1.094 93 A N 1.320 124.152 122.820 0.021 0.000 2.445 93 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 93 A C 0.601 178.194 177.584 0.014 0.000 1.075 93 A CA 0.072 52.119 52.037 0.017 0.000 0.777 93 A CB -0.262 18.753 19.000 0.025 0.000 1.013 93 A HN 0.770 nan 8.150 nan 0.000 0.493 94 R N 0.672 121.179 120.500 0.012 0.000 2.752 94 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 94 R C -1.308 175.011 176.300 0.032 0.000 1.026 94 R CA -0.890 55.227 56.100 0.028 0.000 0.901 94 R CB 1.292 31.608 30.300 0.027 0.000 1.243 94 R HN 0.776 nan 8.270 nan 0.000 0.463 95 K N 0.529 120.959 120.400 0.049 0.000 2.512 95 K HA 0.610 4.930 4.320 -0.000 0.000 0.263 95 K C -1.439 175.216 176.600 0.091 0.000 0.966 95 K CA -0.951 55.365 56.287 0.050 0.000 0.851 95 K CB 2.472 34.991 32.500 0.031 0.000 1.395 95 K HN 0.477 nan 8.250 nan 0.000 0.440 96 S N 0.919 116.681 115.700 0.103 0.000 2.513 96 S HA 0.637 5.107 4.470 -0.000 0.000 0.299 96 S C -0.891 173.785 174.600 0.128 0.000 1.087 96 S CA -0.784 57.539 58.200 0.205 0.000 1.012 96 S CB 0.712 64.080 63.200 0.280 0.000 1.044 96 S HN 0.523 nan 8.310 nan 0.000 0.485 97 I N 1.793 122.468 120.570 0.175 0.000 2.619 97 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 97 I C -0.476 175.708 176.117 0.111 0.000 1.100 97 I CA -0.478 60.868 61.300 0.076 0.000 1.043 97 I CB 2.301 40.317 38.000 0.027 0.000 1.239 97 I HN 0.501 nan 8.210 nan 0.000 0.420 98 Q N 3.902 123.719 119.800 0.028 0.000 2.256 98 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 98 Q C -0.929 175.020 176.000 -0.086 0.000 0.916 98 Q CA -0.014 55.794 55.803 0.009 0.000 0.932 98 Q CB 1.555 30.285 28.738 -0.014 0.000 1.207 98 Q HN 0.688 nan 8.270 nan 0.000 0.426 99 T N 2.384 116.813 114.554 -0.209 0.000 2.889 99 T HA 0.258 4.608 4.350 -0.000 0.000 0.315 99 T C -1.291 173.078 174.700 -0.552 0.000 1.291 99 T CA -0.786 61.110 62.100 -0.339 0.000 1.028 99 T CB 1.301 69.958 68.868 -0.352 0.000 1.235 99 T HN 0.593 nan 8.240 nan 0.000 0.491 100 E N 1.726 121.694 120.200 -0.386 0.000 2.371 100 E HA 0.424 4.774 4.350 -0.000 0.000 0.257 100 E C -0.767 175.536 176.600 -0.494 0.000 1.134 100 E CA 0.019 56.202 56.400 -0.361 0.000 0.919 100 E CB 0.436 30.057 29.700 -0.132 0.000 1.025 100 E HN 0.449 nan 8.360 nan 0.000 0.438 101 F N -0.839 119.105 119.950 -0.010 0.000 2.556 101 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 101 F C 0.737 176.535 175.800 -0.003 0.000 1.059 101 F CA -1.155 56.825 58.000 -0.034 0.000 0.953 101 F CB 1.226 40.204 39.000 -0.036 0.000 1.227 101 F HN 0.431 nan 8.300 nan 0.000 0.478 102 A N 1.256 124.188 122.820 0.188 0.000 2.916 102 A HA 0.290 4.610 4.320 -0.000 0.000 0.254 102 A C -0.652 177.035 177.584 0.172 0.000 1.544 102 A CA 0.478 52.590 52.037 0.126 0.000 1.224 102 A CB -1.582 17.463 19.000 0.074 0.000 1.012 102 A HN 0.813 nan 8.150 nan 0.000 0.636 103 H N -0.127 118.989 119.070 0.077 0.000 3.079 103 H HA 0.364 4.920 4.556 -0.000 0.000 0.356 103 H C -0.105 175.239 175.328 0.027 0.000 1.221 103 H CA -0.738 55.320 56.048 0.018 0.000 1.185 103 H CB 0.851 30.564 29.762 -0.081 0.000 1.882 103 H HN 0.534 nan 8.280 nan 0.000 0.543 104 H N 2.245 121.147 119.070 -0.279 0.000 2.852 104 H HA 0.278 4.834 4.556 -0.000 0.000 0.362 104 H C 0.284 175.682 175.328 0.117 0.000 1.122 104 H CA 0.265 56.270 56.048 -0.071 0.000 1.419 104 H CB 0.676 30.354 29.762 -0.140 0.000 1.401 104 H HN 0.688 nan 8.280 nan 0.000 0.609 105 G N 0.387 109.312 108.800 0.208 0.000 2.714 105 G HA2 0.468 4.428 3.960 -0.000 0.000 0.197 105 G HA3 0.468 4.428 3.960 -0.000 0.000 0.197 105 G C 0.365 175.410 174.900 0.241 0.000 1.449 105 G CA -0.147 45.069 45.100 0.194 0.000 1.065 105 G HN 1.112 nan 8.290 nan 0.000 0.575 106 G N -0.542 108.363 108.800 0.175 0.000 2.601 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.252 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.252 106 G C -2.475 172.521 174.900 0.159 0.000 1.294 106 G CA -0.094 45.096 45.100 0.150 0.000 0.912 106 G HN 0.757 nan 8.290 nan 0.000 0.574 107 P HA 0.387 nan 4.420 nan 0.000 0.260 107 P C 0.214 177.619 177.300 0.175 0.000 1.185 107 P CA 0.952 64.121 63.100 0.115 0.000 0.763 107 P CB 0.325 32.071 31.700 0.077 0.000 0.776 108 Q N -0.027 119.860 119.800 0.146 0.000 2.481 108 Q HA -0.183 4.157 4.340 -0.000 0.000 0.258 108 Q C 0.831 176.944 176.000 0.189 0.000 0.961 108 Q CA 1.450 57.352 55.803 0.165 0.000 1.121 108 Q CB -2.246 26.605 28.738 0.188 0.000 1.503 108 Q HN 0.700 nan 8.270 nan 0.000 0.544 109 G N -0.483 108.405 108.800 0.147 0.000 2.580 109 G HA2 0.480 4.440 3.960 -0.000 0.000 0.278 109 G HA3 0.480 4.440 3.960 -0.000 0.000 0.278 109 G C -0.636 174.264 174.900 0.000 0.000 1.212 109 G CA -0.584 44.525 45.100 0.015 0.000 0.939 109 G HN 0.203 nan 8.290 nan 0.000 0.513 110 L N -0.070 121.144 121.223 -0.015 0.000 2.331 110 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 110 L C 0.473 177.322 176.870 -0.035 0.000 1.106 110 L CA 0.151 54.875 54.840 -0.194 0.000 0.824 110 L CB 0.777 42.553 42.059 -0.473 0.000 1.142 110 L HN 0.462 nan 8.230 nan 0.000 0.443 111 L N 5.113 126.316 121.223 -0.034 0.000 2.840 111 L HA 0.387 4.727 4.340 -0.000 0.000 0.249 111 L C -0.550 176.509 176.870 0.314 0.000 1.119 111 L CA -0.124 54.838 54.840 0.204 0.000 0.930 111 L CB 0.355 42.518 42.059 0.173 0.000 1.295 111 L HN 0.567 nan 8.230 nan 0.000 0.534 112 F N 0.460 120.282 119.950 -0.214 0.000 2.672 112 F HA 0.472 4.999 4.527 0.000 0.000 0.311 112 F C -1.506 174.055 175.800 -0.397 0.000 1.113 112 F CA -0.425 57.424 58.000 -0.251 0.000 0.996 112 F CB 1.496 40.330 39.000 -0.277 0.000 1.286 112 F HN -0.203 nan 8.300 nan 0.000 0.441 113 Q N 3.681 122.888 119.800 -0.988 0.000 2.421 113 Q HA 0.779 5.119 4.340 -0.000 0.000 0.280 113 Q C -1.920 173.444 176.000 -1.059 0.000 1.085 113 Q CA -1.283 54.075 55.803 -0.743 0.000 0.807 113 Q CB 3.432 31.936 28.738 -0.391 0.000 1.405 113 Q HN 0.583 nan 8.270 nan 0.000 0.419 114 V N 1.424 121.007 119.914 -0.551 0.000 2.925 114 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 114 V C -1.833 174.226 176.094 -0.058 0.000 1.104 114 V CA -0.380 61.730 62.300 -0.317 0.000 0.954 114 V CB 2.180 33.919 31.823 -0.140 0.000 1.022 114 V HN 0.977 nan 8.190 nan 0.000 0.427 115 D N 3.533 123.937 120.400 0.008 0.000 2.614 115 D HA 0.912 5.552 4.640 -0.000 0.000 0.264 115 D C -0.117 176.242 176.300 0.100 0.000 1.092 115 D CA -0.004 54.035 54.000 0.065 0.000 1.071 115 D CB 1.884 42.730 40.800 0.077 0.000 1.443 115 D HN 1.106 nan 8.370 nan 0.000 0.528 116 G N -1.643 107.224 108.800 0.111 0.000 2.428 116 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 116 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 116 G C -1.936 173.016 174.900 0.087 0.000 1.303 116 G CA -0.426 44.741 45.100 0.111 0.000 0.825 116 G HN 0.591 nan 8.290 nan 0.000 0.484 117 V N 0.014 119.961 119.914 0.055 0.000 2.709 117 V HA 0.848 4.968 4.120 -0.000 0.000 0.308 117 V C 0.297 176.424 176.094 0.056 0.000 1.062 117 V CA -0.057 62.219 62.300 -0.041 0.000 0.901 117 V CB 1.188 32.964 31.823 -0.078 0.000 1.003 117 V HN 1.636 nan 8.190 nan 0.000 0.425 118 A N 3.517 126.384 122.820 0.079 0.000 2.435 118 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 118 A C -1.854 175.855 177.584 0.208 0.000 1.147 118 A CA -0.652 51.459 52.037 0.123 0.000 0.775 118 A CB 1.901 20.923 19.000 0.037 0.000 1.340 118 A HN 1.043 nan 8.150 nan 0.000 0.427 119 Y N 0.160 120.435 120.300 -0.041 0.000 2.457 119 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 119 Y C -0.510 175.317 175.900 -0.122 0.000 0.994 119 Y CA -0.311 57.666 58.100 -0.204 0.000 1.031 119 Y CB 2.129 40.360 38.460 -0.382 0.000 1.246 119 Y HN 0.786 nan 8.280 nan 0.000 0.449 120 S N 5.859 121.136 115.700 -0.704 0.000 2.668 120 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 120 S C -1.578 172.530 174.600 -0.820 0.000 1.170 120 S CA -0.922 56.873 58.200 -0.674 0.000 0.994 120 S CB 0.677 63.650 63.200 -0.379 0.000 1.051 120 S HN 0.753 nan 8.310 nan 0.000 0.484 121 K N 3.252 123.204 120.400 -0.746 0.000 2.350 121 K HA 0.318 4.638 4.320 -0.000 0.000 0.279 121 K C -0.371 176.101 176.600 -0.213 0.000 1.027 121 K CA 0.038 56.110 56.287 -0.358 0.000 0.969 121 K CB 0.299 32.747 32.500 -0.086 0.000 0.954 121 K HN 0.709 nan 8.250 nan 0.000 0.474 122 H N 0.000 118.997 119.070 -0.121 0.000 2.539 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 122 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 122 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496