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 2hgu_1_W DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGLI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.554 174.700 -0.243 0.000 1.109 3 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 3 T CB 0.000 68.889 68.868 0.035 0.000 0.612 4 A N 2.733 125.206 122.820 -0.578 0.000 2.546 4 A HA -0.166 4.154 4.320 -0.000 0.000 0.295 4 A C 0.092 177.488 177.584 -0.313 0.000 1.455 4 A CA 1.365 53.159 52.037 -0.405 0.000 0.730 4 A CB -2.309 16.587 19.000 -0.173 0.000 1.111 4 A HN 1.464 nan 8.150 nan 0.000 0.411 5 Y N -0.756 119.558 120.300 0.023 0.000 2.681 5 Y HA 0.375 4.925 4.550 -0.000 0.000 0.267 5 Y C 1.144 177.057 175.900 0.021 0.000 1.166 5 Y CA -0.352 57.760 58.100 0.019 0.000 1.209 5 Y CB -0.469 38.002 38.460 0.018 0.000 1.161 5 Y HN 0.725 nan 8.280 nan 0.000 0.534 6 D N -0.749 119.689 120.400 0.063 0.000 3.645 6 D HA -0.330 4.310 4.640 -0.000 0.000 0.186 6 D C 0.399 176.796 176.300 0.162 0.000 1.771 6 D CA 1.658 55.706 54.000 0.080 0.000 1.328 6 D CB -1.334 39.497 40.800 0.052 0.000 0.997 6 D HN 0.344 nan 8.370 nan 0.000 0.750 7 V N 1.895 121.962 119.914 0.255 0.000 2.540 7 V HA 0.229 4.349 4.120 -0.000 0.000 0.297 7 V C 1.164 177.381 176.094 0.206 0.000 1.024 7 V CA 0.880 63.290 62.300 0.183 0.000 1.105 7 V CB 0.009 31.898 31.823 0.110 0.000 0.938 7 V HN 0.372 nan 8.190 nan 0.000 0.482 8 I N 4.462 125.106 120.570 0.125 0.000 2.954 8 I HA 0.400 4.570 4.170 -0.000 0.000 0.318 8 I C -1.289 174.884 176.117 0.095 0.000 1.497 8 I CA -0.346 61.041 61.300 0.145 0.000 0.835 8 I CB 0.027 38.143 38.000 0.193 0.000 1.721 8 I HN 0.407 nan 8.210 nan 0.000 0.633 9 L N 1.045 122.304 121.223 0.059 0.000 2.630 9 L HA 0.997 5.337 4.340 -0.000 0.000 0.258 9 L C -0.672 176.258 176.870 0.101 0.000 1.072 9 L CA -0.949 53.936 54.840 0.075 0.000 0.885 9 L CB 1.639 43.696 42.059 -0.004 0.000 1.502 9 L HN 0.187 nan 8.230 nan 0.000 0.406 10 A N 0.070 123.001 122.820 0.186 0.000 2.550 10 A HA 0.811 5.131 4.320 -0.000 0.000 0.282 10 A C -2.904 174.900 177.584 0.367 0.000 1.071 10 A CA -1.222 50.941 52.037 0.209 0.000 0.838 10 A CB 0.927 20.024 19.000 0.162 0.000 1.361 10 A HN 0.401 nan 8.150 nan 0.000 0.408 11 P HA 0.109 nan 4.420 nan 0.000 0.266 11 P C -0.142 177.373 177.300 0.357 0.000 1.193 11 P CA 0.155 63.444 63.100 0.316 0.000 0.770 11 P CB 0.635 32.437 31.700 0.170 0.000 0.836 12 V N 5.038 124.978 119.914 0.043 0.000 2.389 12 V HA 0.063 4.183 4.120 -0.000 0.000 0.264 12 V C 1.082 177.323 176.094 0.245 0.000 1.049 12 V CA 0.331 62.720 62.300 0.147 0.000 0.932 12 V CB -0.068 31.530 31.823 -0.374 0.000 1.011 12 V HN 0.398 nan 8.190 nan 0.000 0.475 13 L N 4.103 125.569 121.223 0.405 0.000 2.965 13 L HA 0.278 4.618 4.340 -0.000 0.000 0.254 13 L C 1.121 178.346 176.870 0.592 0.000 1.220 13 L CA -0.152 54.941 54.840 0.420 0.000 1.023 13 L CB -0.051 42.166 42.059 0.264 0.000 1.355 13 L HN 0.659 nan 8.230 nan 0.000 0.545 14 S N -1.267 114.719 115.700 0.478 0.000 2.593 14 S HA 0.110 4.580 4.470 -0.000 0.000 0.269 14 S C 1.052 175.677 174.600 0.041 0.000 1.334 14 S CA -0.419 57.935 58.200 0.258 0.000 1.015 14 S CB 1.905 65.251 63.200 0.243 0.000 0.912 14 S HN 0.280 nan 8.310 nan 0.000 0.541 15 E N 2.295 122.337 120.200 -0.263 0.000 2.017 15 E HA -0.275 4.075 4.350 -0.000 0.000 0.220 15 E C 1.726 178.071 176.600 -0.425 0.000 1.032 15 E CA 2.443 58.475 56.400 -0.612 0.000 0.888 15 E CB -0.582 28.904 29.700 -0.356 0.000 0.801 15 E HN 0.808 nan 8.360 nan 0.000 0.503 16 K N 0.912 121.176 120.400 -0.227 0.000 2.127 16 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 16 K C 2.052 178.502 176.600 -0.250 0.000 1.047 16 K CA 1.762 57.936 56.287 -0.190 0.000 0.927 16 K CB -1.466 30.956 32.500 -0.129 0.000 0.716 16 K HN 0.249 nan 8.250 nan 0.000 0.450 17 A N 0.684 123.386 122.820 -0.197 0.000 1.997 17 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 17 A C 1.834 178.600 177.584 -1.364 0.000 1.172 17 A CA 1.692 53.512 52.037 -0.361 0.000 0.645 17 A CB -0.874 18.242 19.000 0.193 0.000 0.813 17 A HN 0.347 nan 8.150 nan 0.000 0.454 18 Y N -0.290 119.375 120.300 -1.059 0.000 2.030 18 Y HA -0.215 4.335 4.550 -0.000 0.000 0.274 18 Y C 3.020 178.406 175.900 -0.857 0.000 1.153 18 Y CA 0.561 58.069 58.100 -0.986 0.000 1.115 18 Y CB -1.466 36.843 38.460 -0.251 0.000 0.969 18 Y HN 0.351 nan 8.280 nan 0.000 0.488 19 A N 0.331 122.958 122.820 -0.323 0.000 1.923 19 A HA -0.343 3.977 4.320 -0.000 0.000 0.222 19 A C 2.664 180.049 177.584 -0.332 0.000 1.258 19 A CA 2.782 54.669 52.037 -0.250 0.000 0.670 19 A CB -1.664 17.221 19.000 -0.192 0.000 0.834 19 A HN 0.567 nan 8.150 nan 0.000 0.470 20 G N -1.560 106.947 108.800 -0.490 0.000 2.442 20 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 20 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 20 G C 1.470 176.092 174.900 -0.463 0.000 1.141 20 G CA 1.017 45.873 45.100 -0.407 0.000 0.763 20 G HN 0.608 nan 8.290 nan 0.000 0.554 21 F N 1.490 121.126 119.950 -0.525 0.000 2.171 21 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 21 F C 3.176 178.645 175.800 -0.553 0.000 1.090 21 F CA 0.256 57.785 58.000 -0.786 0.000 1.293 21 F CB -0.188 38.533 39.000 -0.464 0.000 1.013 21 F HN 0.243 nan 8.300 nan 0.000 0.486 22 A N 0.846 123.560 122.820 -0.176 0.000 1.883 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 22 A C 1.621 179.141 177.584 -0.107 0.000 1.186 22 A CA 2.260 54.231 52.037 -0.110 0.000 0.624 22 A CB -0.461 18.489 19.000 -0.084 0.000 0.822 22 A HN 0.440 nan 8.150 nan 0.000 0.444 23 E N -2.443 117.675 120.200 -0.137 0.000 2.876 23 E HA 0.433 4.783 4.350 -0.000 0.000 0.208 23 E C 0.525 177.109 176.600 -0.026 0.000 0.981 23 E CA 0.703 57.063 56.400 -0.066 0.000 1.174 23 E CB -0.285 29.392 29.700 -0.039 0.000 1.047 23 E HN 0.637 nan 8.360 nan 0.000 0.477 24 G N 0.165 108.935 108.800 -0.050 0.000 4.203 24 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.197 24 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.197 24 G C -0.421 174.623 174.900 0.239 0.000 1.112 24 G CA -0.565 44.609 45.100 0.122 0.000 0.856 24 G HN 0.048 nan 8.290 nan 0.000 0.317 25 K N 0.890 121.340 120.400 0.085 0.000 2.211 25 K HA 0.610 4.930 4.320 -0.000 0.000 0.275 25 K C -1.422 175.285 176.600 0.179 0.000 1.024 25 K CA -0.493 55.898 56.287 0.172 0.000 0.887 25 K CB 0.866 33.389 32.500 0.039 0.000 1.084 25 K HN 0.214 nan 8.250 nan 0.000 0.463 26 Y N 0.827 121.208 120.300 0.135 0.000 2.352 26 Y HA 0.149 4.699 4.550 -0.000 0.000 0.339 26 Y C 0.582 176.339 175.900 -0.238 0.000 0.992 26 Y CA -1.118 57.024 58.100 0.069 0.000 1.100 26 Y CB 1.795 40.268 38.460 0.022 0.000 1.192 26 Y HN 0.479 nan 8.280 nan 0.000 0.458 27 T N 1.580 116.117 114.554 -0.028 0.000 2.728 27 T HA 0.738 5.088 4.350 -0.000 0.000 0.296 27 T C -0.732 173.506 174.700 -0.770 0.000 0.940 27 T CA -0.308 61.638 62.100 -0.257 0.000 1.013 27 T CB -0.430 68.405 68.868 -0.056 0.000 0.912 27 T HN 0.324 nan 8.240 nan 0.000 0.484 28 F N 0.999 120.797 119.950 -0.253 0.000 2.640 28 F HA 0.716 5.243 4.527 -0.000 0.000 0.324 28 F C -0.672 174.804 175.800 -0.540 0.000 1.077 28 F CA -1.718 56.089 58.000 -0.322 0.000 0.965 28 F CB 1.529 40.426 39.000 -0.172 0.000 1.351 28 F HN 0.508 nan 8.300 nan 0.000 0.487 29 W N 1.630 123.067 121.300 0.229 0.000 2.520 29 W HA 0.685 5.345 4.660 -0.000 0.000 0.323 29 W C -0.696 175.882 176.519 0.097 0.000 1.062 29 W CA -0.927 56.489 57.345 0.118 0.000 1.215 29 W CB 1.594 31.101 29.460 0.080 0.000 1.340 29 W HN 0.386 nan 8.180 nan 0.000 0.516 30 V N -0.262 119.807 119.914 0.257 0.000 3.001 30 V HA 0.466 4.586 4.120 -0.000 0.000 0.314 30 V C -0.226 175.991 176.094 0.205 0.000 1.099 30 V CA -1.402 60.997 62.300 0.165 0.000 0.989 30 V CB 1.436 33.303 31.823 0.073 0.000 1.040 30 V HN 0.687 nan 8.190 nan 0.000 0.434 31 H N 3.482 122.596 119.070 0.074 0.000 3.237 31 H HA 0.137 4.693 4.556 -0.000 0.000 0.270 31 H C -2.225 173.146 175.328 0.072 0.000 0.900 31 H CA -1.095 55.000 56.048 0.077 0.000 1.415 31 H CB 0.739 30.550 29.762 0.083 0.000 1.484 31 H HN 0.561 nan 8.280 nan 0.000 0.540 32 P HA -0.112 nan 4.420 nan 0.000 0.254 32 P C 0.049 177.465 177.300 0.193 0.000 1.186 32 P CA 0.701 63.981 63.100 0.301 0.000 0.868 32 P CB 0.152 32.032 31.700 0.300 0.000 0.856 33 K N 2.523 122.973 120.400 0.083 0.000 3.218 33 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 33 K C -0.229 176.319 176.600 -0.087 0.000 1.146 33 K CA 0.837 57.118 56.287 -0.010 0.000 0.860 33 K CB -1.521 30.910 32.500 -0.114 0.000 1.948 33 K HN 0.315 nan 8.250 nan 0.000 0.657 34 A N 3.366 126.129 122.820 -0.096 0.000 2.729 34 A HA 0.328 4.648 4.320 -0.000 0.000 0.291 34 A C 0.420 177.988 177.584 -0.027 0.000 1.574 34 A CA 1.100 53.100 52.037 -0.062 0.000 1.194 34 A CB -0.915 18.086 19.000 0.002 0.000 1.047 34 A HN 0.349 nan 8.150 nan 0.000 0.578 35 T N 1.243 115.780 114.554 -0.027 0.000 2.743 35 T HA -0.151 4.199 4.350 -0.000 0.000 0.331 35 T C 1.313 176.008 174.700 -0.008 0.000 1.027 35 T CA 1.044 63.137 62.100 -0.011 0.000 1.144 35 T CB 0.332 69.189 68.868 -0.017 0.000 1.089 35 T HN 0.687 nan 8.240 nan 0.000 0.493 36 K N 1.042 121.442 120.400 -0.001 0.000 2.057 36 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 36 K C 2.607 179.200 176.600 -0.012 0.000 1.050 36 K CA 1.882 58.167 56.287 -0.004 0.000 0.935 36 K CB -0.826 31.676 32.500 0.004 0.000 0.715 36 K HN 0.863 nan 8.250 nan 0.000 0.439 37 T N -1.643 112.905 114.554 -0.011 0.000 2.867 37 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 37 T C 1.781 176.469 174.700 -0.020 0.000 1.057 37 T CA 1.236 63.328 62.100 -0.014 0.000 1.136 37 T CB -0.302 68.559 68.868 -0.012 0.000 0.874 37 T HN 0.250 nan 8.240 nan 0.000 0.466 38 E N 1.390 121.577 120.200 -0.021 0.000 2.058 38 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 38 E C 2.017 178.598 176.600 -0.030 0.000 0.997 38 E CA 1.297 57.682 56.400 -0.025 0.000 0.801 38 E CB -0.585 29.099 29.700 -0.027 0.000 0.746 38 E HN 0.608 nan 8.360 nan 0.000 0.450 39 I N 0.433 120.982 120.570 -0.035 0.000 2.163 39 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 39 I C 2.368 178.445 176.117 -0.068 0.000 1.085 39 I CA 1.441 62.706 61.300 -0.057 0.000 1.347 39 I CB -0.362 37.608 38.000 -0.051 0.000 1.044 39 I HN 0.136 nan 8.210 nan 0.000 0.408 40 K N 0.555 120.927 120.400 -0.046 0.000 2.044 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 40 K C 1.955 178.530 176.600 -0.042 0.000 1.049 40 K CA 1.634 57.896 56.287 -0.042 0.000 0.927 40 K CB -0.324 32.161 32.500 -0.025 0.000 0.713 40 K HN 0.333 nan 8.250 nan 0.000 0.443 41 N N 0.790 119.470 118.700 -0.034 0.000 2.007 41 N HA -0.199 4.541 4.740 -0.000 0.000 0.197 41 N C 1.871 177.363 175.510 -0.030 0.000 1.050 41 N CA 1.716 54.750 53.050 -0.027 0.000 0.856 41 N CB -0.574 37.899 38.487 -0.023 0.000 1.050 41 N HN 0.210 nan 8.380 nan 0.000 0.423 42 A N 1.239 124.036 122.820 -0.038 0.000 1.859 42 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 42 A C 2.656 180.200 177.584 -0.067 0.000 1.198 42 A CA 2.110 54.123 52.037 -0.040 0.000 0.629 42 A CB -1.120 17.850 19.000 -0.049 0.000 0.830 42 A HN 0.133 nan 8.150 nan 0.000 0.446 43 V N -0.182 119.650 119.914 -0.136 0.000 2.219 43 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 43 V C 2.508 178.560 176.094 -0.071 0.000 1.053 43 V CA 2.497 64.672 62.300 -0.208 0.000 1.009 43 V CB -0.987 30.679 31.823 -0.262 0.000 0.636 43 V HN 0.666 nan 8.190 nan 0.000 0.445 44 E N -0.177 119.994 120.200 -0.048 0.000 2.049 44 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 44 E C 2.275 178.885 176.600 0.017 0.000 1.007 44 E CA 2.220 58.614 56.400 -0.009 0.000 0.809 44 E CB -0.274 29.416 29.700 -0.016 0.000 0.749 44 E HN 0.722 nan 8.360 nan 0.000 0.450 45 T N 0.668 115.227 114.554 0.009 0.000 2.674 45 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 45 T C 2.011 176.732 174.700 0.035 0.000 1.039 45 T CA 1.325 63.434 62.100 0.014 0.000 1.150 45 T CB -0.355 68.516 68.868 0.005 0.000 0.864 45 T HN 0.242 nan 8.240 nan 0.000 0.427 46 A N 0.537 123.398 122.820 0.068 0.000 1.930 46 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 46 A C 1.864 179.532 177.584 0.141 0.000 1.175 46 A CA 1.125 53.228 52.037 0.110 0.000 0.627 46 A CB -0.759 18.339 19.000 0.163 0.000 0.815 46 A HN 0.440 nan 8.150 nan 0.000 0.443 47 F N -1.339 118.556 119.950 -0.091 0.000 2.746 47 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 47 F C 0.279 176.031 175.800 -0.080 0.000 1.113 47 F CA 0.396 58.338 58.000 -0.097 0.000 1.367 47 F CB 0.254 39.167 39.000 -0.145 0.000 1.111 47 F HN 0.044 nan 8.300 nan 0.000 0.590 48 K N -0.095 120.331 120.400 0.043 0.000 3.239 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 48 K C -0.431 176.183 176.600 0.023 0.000 1.049 48 K CA 0.760 57.047 56.287 0.000 0.000 0.769 48 K CB -2.117 30.354 32.500 -0.048 0.000 1.305 48 K HN 0.201 nan 8.250 nan 0.000 0.469 49 V N -2.800 117.140 119.914 0.043 0.000 3.229 49 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 49 V C -0.140 175.958 176.094 0.006 0.000 1.206 49 V CA -0.902 61.414 62.300 0.026 0.000 1.051 49 V CB 2.302 34.133 31.823 0.014 0.000 1.183 49 V HN 0.214 nan 8.190 nan 0.000 0.466 50 K N 1.030 121.431 120.400 0.002 0.000 2.682 50 K HA 0.423 4.743 4.320 -0.000 0.000 0.189 50 K C -0.671 175.931 176.600 0.005 0.000 1.062 50 K CA -0.509 55.782 56.287 0.006 0.000 0.997 50 K CB 0.454 32.964 32.500 0.017 0.000 1.405 50 K HN 0.507 nan 8.250 nan 0.000 0.588 51 V N 2.060 121.969 119.914 -0.008 0.000 2.519 51 V HA -0.051 4.069 4.120 -0.000 0.000 0.258 51 V C 0.175 176.273 176.094 0.006 0.000 0.989 51 V CA 0.164 62.458 62.300 -0.010 0.000 1.170 51 V CB -0.690 31.117 31.823 -0.025 0.000 1.066 51 V HN 0.288 nan 8.190 nan 0.000 0.469 52 V N 5.651 125.578 119.914 0.021 0.000 2.448 52 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 52 V C 0.154 176.268 176.094 0.033 0.000 1.025 52 V CA -1.397 60.919 62.300 0.026 0.000 0.859 52 V CB 1.578 33.420 31.823 0.032 0.000 0.988 52 V HN 0.926 nan 8.190 nan 0.000 0.431 53 K N 2.549 122.963 120.400 0.025 0.000 5.778 53 K HA -0.120 4.200 4.320 -0.000 0.000 0.585 53 K C -0.802 175.816 176.600 0.031 0.000 1.547 53 K CA 0.117 56.419 56.287 0.025 0.000 1.421 53 K CB -0.384 32.132 32.500 0.027 0.000 1.834 53 K HN 0.440 nan 8.250 nan 0.000 0.313 54 V N 4.609 124.535 119.914 0.021 0.000 2.378 54 V HA 0.233 4.353 4.120 -0.000 0.000 0.288 54 V C 0.333 176.436 176.094 0.016 0.000 1.016 54 V CA -0.761 61.551 62.300 0.021 0.000 0.840 54 V CB 1.532 33.357 31.823 0.004 0.000 0.994 54 V HN 0.591 nan 8.190 nan 0.000 0.431 55 N N 2.691 121.401 118.700 0.016 0.000 2.443 55 N HA 0.732 5.472 4.740 -0.000 0.000 0.293 55 N C -0.535 174.974 175.510 -0.001 0.000 1.159 55 N CA -0.360 52.695 53.050 0.009 0.000 0.904 55 N CB 2.533 41.022 38.487 0.004 0.000 1.214 55 N HN 0.738 nan 8.380 nan 0.000 0.513 56 T N -1.279 113.278 114.554 0.005 0.000 2.993 56 T HA 0.620 4.970 4.350 -0.000 0.000 0.312 56 T C -0.703 174.016 174.700 0.030 0.000 1.115 56 T CA -0.841 61.255 62.100 -0.007 0.000 1.027 56 T CB 1.484 70.353 68.868 0.002 0.000 1.116 56 T HN 0.469 nan 8.240 nan 0.000 0.464 57 L N 1.614 122.836 121.223 -0.001 0.000 2.465 57 L HA 0.823 5.163 4.340 -0.000 0.000 0.257 57 L C -1.822 175.091 176.870 0.071 0.000 0.988 57 L CA -0.817 54.084 54.840 0.102 0.000 0.827 57 L CB 2.094 44.194 42.059 0.068 0.000 1.397 57 L HN 0.938 nan 8.230 nan 0.000 0.410 58 H N 1.945 121.078 119.070 0.105 0.000 2.797 58 H HA 0.800 5.356 4.556 -0.000 0.000 0.372 58 H C -1.184 174.223 175.328 0.132 0.000 1.168 58 H CA -0.594 55.536 56.048 0.136 0.000 1.163 58 H CB 2.388 32.211 29.762 0.102 0.000 1.778 58 H HN 0.440 nan 8.280 nan 0.000 0.551 59 V N 2.337 122.413 119.914 0.269 0.000 2.653 59 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 59 V C -0.622 175.545 176.094 0.122 0.000 1.097 59 V CA -0.807 61.599 62.300 0.177 0.000 0.908 59 V CB 0.980 32.908 31.823 0.174 0.000 1.024 59 V HN 0.965 nan 8.190 nan 0.000 0.435 60 R N 5.141 125.696 120.500 0.091 0.000 2.649 60 R HA 0.812 5.152 4.340 -0.000 0.000 0.270 60 R C 0.447 176.768 176.300 0.035 0.000 1.105 60 R CA 0.179 56.314 56.100 0.059 0.000 1.193 60 R CB 0.745 31.073 30.300 0.048 0.000 1.120 60 R HN 0.870 nan 8.270 nan 0.000 0.561 61 G N -0.033 108.777 108.800 0.017 0.000 2.531 61 G HA2 0.464 4.424 3.960 -0.000 0.000 0.313 61 G HA3 0.464 4.424 3.960 -0.000 0.000 0.313 61 G C -0.798 174.107 174.900 0.009 0.000 1.238 61 G CA -0.696 44.406 45.100 0.004 0.000 0.994 61 G HN 0.453 nan 8.290 nan 0.000 0.493 62 K N -1.084 119.318 120.400 0.004 0.000 1.720 62 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 62 K C -0.454 176.149 176.600 0.005 0.000 0.884 62 K CA -1.000 55.291 56.287 0.007 0.000 0.689 62 K CB -0.273 32.232 32.500 0.009 0.000 2.795 62 K HN 0.132 nan 8.250 nan 0.000 0.998 63 K N 2.884 123.288 120.400 0.006 0.000 2.196 63 K HA -0.088 4.232 4.320 -0.000 0.000 0.254 63 K C -0.472 176.130 176.600 0.003 0.000 1.303 63 K CA 0.897 57.187 56.287 0.005 0.000 1.306 63 K CB -1.040 31.463 32.500 0.004 0.000 0.803 63 K HN 0.250 nan 8.250 nan 0.000 0.469 64 K N 3.742 124.146 120.400 0.006 0.000 2.604 64 K HA 0.244 4.564 4.320 -0.000 0.000 0.247 64 K C -0.450 176.158 176.600 0.012 0.000 0.956 64 K CA -0.596 55.694 56.287 0.005 0.000 0.896 64 K CB 1.521 34.022 32.500 0.002 0.000 1.131 64 K HN 0.354 nan 8.250 nan 0.000 0.440 65 R N 2.992 123.498 120.500 0.011 0.000 2.349 65 R HA 0.369 4.709 4.340 -0.000 0.000 0.299 65 R C -0.007 176.305 176.300 0.019 0.000 1.027 65 R CA -0.778 55.331 56.100 0.015 0.000 0.958 65 R CB 0.289 30.592 30.300 0.005 0.000 1.047 65 R HN 0.403 nan 8.270 nan 0.000 0.468 66 L N -0.060 121.184 121.223 0.035 0.000 2.502 66 L HA 0.527 4.867 4.340 -0.000 0.000 0.247 66 L C 0.747 177.646 176.870 0.047 0.000 1.180 66 L CA -0.673 54.192 54.840 0.043 0.000 0.956 66 L CB 1.120 43.215 42.059 0.059 0.000 1.282 66 L HN 0.894 nan 8.230 nan 0.000 0.470 67 G N 2.112 110.924 108.800 0.020 0.000 2.693 67 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.354 67 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.354 67 G C 1.139 176.021 174.900 -0.030 0.000 1.207 67 G CA 1.131 46.232 45.100 0.002 0.000 0.958 67 G HN 0.743 nan 8.290 nan 0.000 0.560 68 R N -0.520 119.961 120.500 -0.032 0.000 2.249 68 R HA 0.068 4.408 4.340 -0.000 0.000 0.230 68 R C 0.210 176.222 176.300 -0.480 0.000 1.121 68 R CA 1.336 57.323 56.100 -0.189 0.000 0.997 68 R CB -0.145 30.103 30.300 -0.087 0.000 0.867 68 R HN 0.540 nan 8.270 nan 0.000 0.465 69 Y N -1.876 118.423 120.300 -0.002 0.000 2.689 69 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 69 Y C -0.471 175.427 175.900 -0.002 0.000 1.190 69 Y CA -1.065 57.033 58.100 -0.002 0.000 1.063 69 Y CB 1.641 40.100 38.460 -0.002 0.000 1.294 69 Y HN -0.177 nan 8.280 nan 0.000 0.466 70 L N -0.369 120.959 121.223 0.174 0.000 2.630 70 L HA 1.043 5.383 4.340 -0.000 0.000 0.258 70 L C -1.036 175.877 176.870 0.072 0.000 1.072 70 L CA -0.417 54.476 54.840 0.089 0.000 0.885 70 L CB 2.523 44.610 42.059 0.047 0.000 1.502 70 L HN 0.798 nan 8.230 nan 0.000 0.406 71 G N 0.316 109.142 108.800 0.043 0.000 2.827 71 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 71 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 71 G C -1.229 173.682 174.900 0.019 0.000 1.362 71 G CA -0.455 44.663 45.100 0.030 0.000 0.809 71 G HN 0.581 nan 8.290 nan 0.000 0.522 72 K N -0.594 119.814 120.400 0.013 0.000 2.609 72 K HA 0.382 4.702 4.320 -0.000 0.000 0.195 72 K C 0.297 176.898 176.600 0.001 0.000 1.144 72 K CA -0.398 55.894 56.287 0.008 0.000 1.084 72 K CB 1.062 33.569 32.500 0.011 0.000 0.877 72 K HN 0.590 nan 8.250 nan 0.000 0.540 73 R N 0.249 120.748 120.500 -0.002 0.000 4.106 73 R HA -0.127 4.213 4.340 -0.000 0.000 0.386 73 R C -2.578 173.719 176.300 -0.006 0.000 0.241 73 R CA 0.144 56.237 56.100 -0.011 0.000 1.241 73 R CB -0.915 29.374 30.300 -0.020 0.000 1.177 73 R HN 0.132 nan 8.270 nan 0.000 0.470 74 P HA 0.326 nan 4.420 nan 0.000 0.318 74 P C -0.983 176.324 177.300 0.012 0.000 1.387 74 P CA 0.260 63.361 63.100 0.001 0.000 0.865 74 P CB 0.446 32.144 31.700 -0.004 0.000 2.164 75 D N 0.183 120.597 120.400 0.024 0.000 2.549 75 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 75 D C -0.309 176.018 176.300 0.045 0.000 1.153 75 D CA -0.223 53.809 54.000 0.054 0.000 0.861 75 D CB 1.675 42.533 40.800 0.098 0.000 1.207 75 D HN 0.007 nan 8.370 nan 0.000 0.543 76 R N 2.200 122.714 120.500 0.023 0.000 2.207 76 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 76 R C -0.460 175.939 176.300 0.164 0.000 1.013 76 R CA -0.757 55.321 56.100 -0.036 0.000 0.858 76 R CB 0.681 30.819 30.300 -0.270 0.000 1.094 76 R HN 0.195 nan 8.270 nan 0.000 0.457 77 K N 3.405 123.953 120.400 0.247 0.000 2.253 77 K HA 0.210 4.530 4.320 -0.000 0.000 0.277 77 K C -0.769 176.115 176.600 0.473 0.000 1.053 77 K CA -0.249 56.188 56.287 0.251 0.000 0.892 77 K CB 0.686 33.255 32.500 0.114 0.000 1.102 77 K HN 0.355 nan 8.250 nan 0.000 0.469 78 K N 2.676 123.241 120.400 0.275 0.000 2.164 78 K HA 0.759 5.079 4.320 -0.000 0.000 0.258 78 K C -1.517 174.977 176.600 -0.176 0.000 0.951 78 K CA -0.790 55.425 56.287 -0.120 0.000 0.844 78 K CB 1.427 33.778 32.500 -0.249 0.000 1.099 78 K HN 0.738 nan 8.250 nan 0.000 0.435 79 A N 3.724 126.411 122.820 -0.223 0.000 2.589 79 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 79 A C -1.767 175.784 177.584 -0.055 0.000 1.062 79 A CA -0.813 51.164 52.037 -0.100 0.000 0.686 79 A CB 1.100 20.073 19.000 -0.045 0.000 1.282 79 A HN 0.485 nan 8.150 nan 0.000 0.404 80 I N 1.513 122.085 120.570 0.004 0.000 2.534 80 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 80 I C -0.571 175.623 176.117 0.128 0.000 1.077 80 I CA -0.834 60.511 61.300 0.075 0.000 1.051 80 I CB 0.989 38.981 38.000 -0.014 0.000 1.234 80 I HN 0.531 nan 8.210 nan 0.000 0.425 81 V N 6.279 126.338 119.914 0.243 0.000 2.735 81 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 81 V C -0.691 175.531 176.094 0.213 0.000 1.061 81 V CA -0.290 62.106 62.300 0.160 0.000 0.913 81 V CB 2.416 34.283 31.823 0.073 0.000 1.005 81 V HN 0.917 nan 8.190 nan 0.000 0.428 82 Q N 3.611 123.498 119.800 0.146 0.000 2.266 82 Q HA 0.573 4.913 4.340 -0.000 0.000 0.261 82 Q C -0.023 176.055 176.000 0.129 0.000 0.985 82 Q CA -0.563 55.349 55.803 0.182 0.000 0.873 82 Q CB 2.153 30.972 28.738 0.134 0.000 1.306 82 Q HN 0.859 nan 8.270 nan 0.000 0.447 83 V N 0.778 120.792 119.914 0.167 0.000 4.261 83 V HA 0.272 4.392 4.120 -0.000 0.000 0.260 83 V C 0.693 176.833 176.094 0.075 0.000 0.839 83 V CA 1.112 63.472 62.300 0.100 0.000 0.780 83 V CB -0.912 31.003 31.823 0.154 0.000 1.115 83 V HN 0.986 nan 8.190 nan 0.000 0.360 84 A N -0.964 121.897 122.820 0.069 0.000 1.704 84 A HA 0.380 4.700 4.320 -0.000 0.000 0.205 84 A C -0.164 177.451 177.584 0.052 0.000 1.837 84 A CA 0.843 52.910 52.037 0.051 0.000 1.364 84 A CB -0.910 18.111 19.000 0.034 0.000 1.377 84 A HN 0.731 nan 8.150 nan 0.000 0.390 85 P HA 0.319 nan 4.420 nan 0.000 0.258 85 P C 0.841 178.184 177.300 0.072 0.000 1.174 85 P CA 1.491 64.623 63.100 0.053 0.000 0.899 85 P CB 1.508 33.233 31.700 0.042 0.000 1.163 86 G N -0.460 108.400 108.800 0.100 0.000 2.273 86 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.162 86 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.162 86 G C 0.256 175.250 174.900 0.157 0.000 1.006 86 G CA -0.476 44.709 45.100 0.142 0.000 0.704 86 G HN 0.226 nan 8.290 nan 0.000 0.487 87 Q N 0.790 120.653 119.800 0.104 0.000 2.544 87 Q HA 0.481 4.821 4.340 -0.000 0.000 0.194 87 Q C 0.807 176.849 176.000 0.069 0.000 1.104 87 Q CA -0.043 55.808 55.803 0.080 0.000 1.131 87 Q CB 0.161 28.926 28.738 0.045 0.000 1.210 87 Q HN 0.317 nan 8.270 nan 0.000 0.639 88 K N -0.626 119.805 120.400 0.052 0.000 2.753 88 K HA -0.254 4.066 4.320 -0.000 0.000 0.587 88 K C 0.743 177.393 176.600 0.084 0.000 2.563 88 K CA 1.226 57.551 56.287 0.064 0.000 1.985 88 K CB -0.701 31.858 32.500 0.098 0.000 2.589 88 K HN 0.919 nan 8.250 nan 0.000 0.348 89 I N -1.915 118.810 120.570 0.259 0.000 5.466 89 I HA -0.380 3.790 4.170 -0.000 0.000 0.156 89 I C 1.629 177.910 176.117 0.273 0.000 1.813 89 I CA 1.421 62.949 61.300 0.379 0.000 2.034 89 I CB -0.983 37.032 38.000 0.025 0.000 3.346 89 I HN 0.705 nan 8.210 nan 0.000 0.169 90 E N 1.559 121.875 120.200 0.193 0.000 2.144 90 E HA -0.366 3.984 4.350 -0.000 0.000 0.243 90 E C 2.154 178.821 176.600 0.110 0.000 1.043 90 E CA 2.558 59.045 56.400 0.145 0.000 0.952 90 E CB -0.532 29.216 29.700 0.080 0.000 0.849 90 E HN 0.664 nan 8.360 nan 0.000 0.522 91 A N 0.141 123.003 122.820 0.071 0.000 1.893 91 A HA -0.331 3.989 4.320 -0.000 0.000 0.222 91 A C 2.208 179.823 177.584 0.051 0.000 1.309 91 A CA 2.790 54.856 52.037 0.047 0.000 0.681 91 A CB -1.259 17.759 19.000 0.031 0.000 0.842 91 A HN 0.244 nan 8.150 nan 0.000 0.468 92 L N 0.497 121.772 121.223 0.086 0.000 1.991 92 L HA -0.314 4.026 4.340 -0.000 0.000 0.221 92 L C 2.654 179.506 176.870 -0.030 0.000 1.079 92 L CA 2.817 57.689 54.840 0.053 0.000 0.778 92 L CB -1.351 40.785 42.059 0.129 0.000 0.893 92 L HN 0.775 nan 8.230 nan 0.000 0.437 93 E N -0.464 119.751 120.200 0.025 0.000 2.051 93 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 93 E C 2.309 178.891 176.600 -0.031 0.000 0.991 93 E CA 1.256 57.645 56.400 -0.019 0.000 0.799 93 E CB -1.017 28.748 29.700 0.109 0.000 0.748 93 E HN 0.411 nan 8.360 nan 0.000 0.449 94 G N 2.251 111.056 108.800 0.009 0.000 2.476 94 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 94 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 94 G C 1.575 176.458 174.900 -0.029 0.000 1.164 94 G CA 1.481 46.581 45.100 -0.000 0.000 0.768 94 G HN 0.150 nan 8.290 nan 0.000 0.560 95 L N -0.439 120.763 121.223 -0.035 0.000 1.924 95 L HA 0.005 4.345 4.340 -0.000 0.000 0.234 95 L C 1.772 178.576 176.870 -0.109 0.000 1.090 95 L CA 0.668 55.477 54.840 -0.051 0.000 0.816 95 L CB -0.744 41.289 42.059 -0.043 0.000 0.901 95 L HN 0.261 nan 8.230 nan 0.000 0.433 96 I N 0.000 120.454 120.570 -0.194 0.000 2.984 96 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 96 I CA 0.000 61.083 61.300 -0.361 0.000 1.566 96 I CB 0.000 37.863 38.000 -0.228 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494