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 2wwl_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 R N 0.319 120.827 120.500 0.013 0.000 2.276 2 R HA 0.285 4.625 4.340 0.000 0.000 0.196 2 R C 1.072 177.382 176.300 0.016 0.000 0.961 2 R CA 0.796 56.904 56.100 0.013 0.000 1.024 2 R CB -0.657 29.648 30.300 0.008 0.000 0.940 2 R HN 1.014 nan 8.270 nan 0.000 0.480 3 I N -2.125 118.456 120.570 0.017 0.000 5.504 3 I HA -0.382 3.788 4.170 0.000 0.000 0.128 3 I C 0.079 176.209 176.117 0.022 0.000 1.242 3 I CA 0.510 61.823 61.300 0.021 0.000 2.596 3 I CB -0.771 37.246 38.000 0.028 0.000 2.176 3 I HN 0.066 nan 8.210 nan 0.000 0.313 4 A N 2.596 125.433 122.820 0.029 0.000 2.573 4 A HA 0.429 4.749 4.320 0.000 0.000 0.250 4 A C 1.057 178.664 177.584 0.037 0.000 1.049 4 A CA 1.089 53.147 52.037 0.034 0.000 0.767 4 A CB -1.604 17.423 19.000 0.045 0.000 0.965 4 A HN 2.798 nan 8.150 nan 0.000 0.514 5 G N 1.981 110.791 108.800 0.017 0.000 3.285 5 G HA2 0.064 4.024 3.960 0.000 0.000 0.685 5 G HA3 0.064 4.024 3.960 0.000 0.000 0.685 5 G C -0.199 174.687 174.900 -0.022 0.000 0.938 5 G CA -0.269 44.822 45.100 -0.015 0.000 0.778 5 G HN 2.147 nan 8.290 nan 0.000 0.515 6 I N 0.492 121.037 120.570 -0.042 0.000 2.648 6 I HA 0.562 4.732 4.170 0.000 0.000 0.284 6 I C 0.646 176.745 176.117 -0.029 0.000 1.153 6 I CA 0.021 61.302 61.300 -0.032 0.000 1.426 6 I CB 1.002 38.980 38.000 -0.036 0.000 1.381 6 I HN 1.098 nan 8.210 nan 0.000 0.571 7 N N 4.477 123.170 118.700 -0.013 0.000 4.209 7 N HA -0.088 4.652 4.740 0.000 0.000 0.323 7 N C -1.602 173.912 175.510 0.006 0.000 2.207 7 N CA -0.197 52.849 53.050 -0.005 0.000 2.853 7 N CB 0.081 38.562 38.487 -0.010 0.000 0.331 7 N HN 0.722 nan 8.380 nan 0.000 0.643 8 I N 3.382 123.961 120.570 0.014 0.000 2.465 8 I HA 0.441 4.611 4.170 0.000 0.000 0.291 8 I C -2.175 173.957 176.117 0.026 0.000 1.014 8 I CA -1.901 59.413 61.300 0.022 0.000 1.093 8 I CB 2.033 40.048 38.000 0.026 0.000 1.267 8 I HN 0.330 nan 8.210 nan 0.000 0.431 9 P HA 0.407 nan 4.420 nan 0.000 0.276 9 P C -1.565 175.765 177.300 0.049 0.000 1.244 9 P CA -0.242 62.880 63.100 0.038 0.000 0.801 9 P CB 0.757 32.481 31.700 0.039 0.000 1.006 10 D N -2.012 118.428 120.400 0.067 0.000 2.615 10 D HA 0.375 5.015 4.640 0.000 0.000 0.267 10 D C -0.868 175.522 176.300 0.151 0.000 1.236 10 D CA -0.232 53.818 54.000 0.083 0.000 0.839 10 D CB 0.632 41.475 40.800 0.071 0.000 1.380 10 D HN 0.585 nan 8.370 nan 0.000 0.433 11 H N -0.426 118.659 119.070 0.026 0.000 3.046 11 H HA -0.149 4.407 4.556 0.000 0.000 0.249 11 H C -1.386 173.957 175.328 0.025 0.000 1.247 11 H CA 1.339 57.400 56.048 0.022 0.000 1.100 11 H CB -1.132 28.637 29.762 0.012 0.000 1.245 11 H HN 0.514 nan 8.280 nan 0.000 0.343 12 K N -0.900 119.494 120.400 -0.009 0.000 2.597 12 K HA 0.330 4.650 4.320 0.000 0.000 0.282 12 K C -0.928 175.718 176.600 0.076 0.000 0.975 12 K CA -1.003 55.269 56.287 -0.026 0.000 0.867 12 K CB 1.021 33.521 32.500 -0.001 0.000 1.465 12 K HN 0.248 nan 8.250 nan 0.000 0.417 13 H N -0.076 118.967 119.070 -0.045 0.000 3.073 13 H HA -0.085 4.471 4.556 0.000 0.000 0.340 13 H C 1.279 176.599 175.328 -0.014 0.000 1.054 13 H CA 0.463 56.494 56.048 -0.029 0.000 1.372 13 H CB 1.190 30.936 29.762 -0.027 0.000 1.314 13 H HN 0.790 nan 8.280 nan 0.000 0.603 14 A N 3.949 126.815 122.820 0.077 0.000 1.898 14 A HA -0.141 4.179 4.320 0.000 0.000 0.216 14 A C 2.418 180.020 177.584 0.031 0.000 1.181 14 A CA 1.433 53.483 52.037 0.021 0.000 0.620 14 A CB -0.600 18.383 19.000 -0.028 0.000 0.819 14 A HN 0.564 nan 8.150 nan 0.000 0.442 15 V N 0.793 120.729 119.914 0.037 0.000 2.237 15 V HA -0.218 3.902 4.120 0.000 0.000 0.245 15 V C 2.224 178.345 176.094 0.046 0.000 1.046 15 V CA 2.119 64.440 62.300 0.034 0.000 1.007 15 V CB -0.573 31.273 31.823 0.038 0.000 0.638 15 V HN 0.491 nan 8.190 nan 0.000 0.445 16 I N 1.274 121.885 120.570 0.067 0.000 2.109 16 I HA -0.349 3.821 4.170 0.000 0.000 0.233 16 I C 2.851 178.997 176.117 0.048 0.000 1.005 16 I CA 2.664 63.997 61.300 0.054 0.000 1.294 16 I CB -2.260 35.770 38.000 0.050 0.000 1.005 16 I HN 0.426 nan 8.210 nan 0.000 0.392 17 A N 0.199 123.050 122.820 0.052 0.000 1.986 17 A HA -0.212 4.108 4.320 0.000 0.000 0.220 17 A C 2.267 179.878 177.584 0.045 0.000 1.171 17 A CA 1.631 53.696 52.037 0.047 0.000 0.640 17 A CB -0.829 18.199 19.000 0.048 0.000 0.811 17 A HN 0.399 nan 8.150 nan 0.000 0.451 18 L N 0.211 121.458 121.223 0.041 0.000 2.141 18 L HA -0.114 4.226 4.340 0.000 0.000 0.209 18 L C 2.889 179.787 176.870 0.046 0.000 1.094 18 L CA 2.371 57.234 54.840 0.039 0.000 0.763 18 L CB -1.071 41.003 42.059 0.025 0.000 0.908 18 L HN 0.665 nan 8.230 nan 0.000 0.437 19 T N -4.801 109.780 114.554 0.045 0.000 3.025 19 T HA -0.072 4.278 4.350 0.000 0.000 0.270 19 T C 1.096 175.836 174.700 0.066 0.000 1.126 19 T CA 1.066 63.196 62.100 0.050 0.000 1.105 19 T CB -0.359 68.534 68.868 0.042 0.000 0.884 19 T HN 0.210 nan 8.240 nan 0.000 0.522 20 S N 1.452 117.192 115.700 0.067 0.000 2.460 20 S HA 0.492 4.962 4.470 0.000 0.000 0.211 20 S C -0.230 174.422 174.600 0.086 0.000 1.312 20 S CA -0.731 57.514 58.200 0.075 0.000 1.256 20 S CB -0.053 63.180 63.200 0.056 0.000 1.086 20 S HN 0.404 nan 8.310 nan 0.000 0.507 21 I N 1.635 122.275 120.570 0.116 0.000 2.831 21 I HA 0.136 4.306 4.170 0.000 0.000 0.326 21 I C -0.412 175.820 176.117 0.191 0.000 1.449 21 I CA -0.625 60.749 61.300 0.124 0.000 0.809 21 I CB -0.604 37.454 38.000 0.098 0.000 2.112 21 I HN 0.418 nan 8.210 nan 0.000 0.584 22 Y N 3.196 123.519 120.300 0.039 0.000 3.015 22 Y HA -0.145 4.405 4.550 -0.000 0.000 0.216 22 Y C 1.193 177.117 175.900 0.040 0.000 1.134 22 Y CA 1.520 59.639 58.100 0.032 0.000 0.783 22 Y CB -0.761 37.710 38.460 0.019 0.000 1.133 22 Y HN 0.747 nan 8.280 nan 0.000 0.422 23 G N 0.566 109.391 108.800 0.042 0.000 2.318 23 G HA2 -0.097 3.863 3.960 0.000 0.000 0.172 23 G HA3 -0.097 3.863 3.960 0.000 0.000 0.172 23 G C -0.513 174.502 174.900 0.192 0.000 1.002 23 G CA -0.327 44.788 45.100 0.025 0.000 0.697 23 G HN 0.725 nan 8.290 nan 0.000 0.483 24 V N 0.770 120.787 119.914 0.172 0.000 2.547 24 V HA 0.912 5.032 4.120 0.000 0.000 0.299 24 V C 0.883 177.035 176.094 0.096 0.000 1.040 24 V CA 0.452 62.841 62.300 0.149 0.000 0.913 24 V CB 1.310 33.197 31.823 0.107 0.000 0.992 24 V HN 0.881 nan 8.190 nan 0.000 0.449 25 G N 2.351 111.189 108.800 0.063 0.000 2.976 25 G HA2 0.374 4.334 3.960 0.000 0.000 0.276 25 G HA3 0.374 4.334 3.960 0.000 0.000 0.276 25 G C 0.141 175.054 174.900 0.020 0.000 1.207 25 G CA -0.382 44.746 45.100 0.047 0.000 0.803 25 G HN 0.391 nan 8.290 nan 0.000 0.572 26 K N -0.049 120.361 120.400 0.017 0.000 1.978 26 K HA -0.089 4.231 4.320 0.000 0.000 0.214 26 K C 2.666 179.263 176.600 -0.004 0.000 1.049 26 K CA 2.275 58.568 56.287 0.010 0.000 0.939 26 K CB -1.220 31.286 32.500 0.010 0.000 0.721 26 K HN 0.467 nan 8.250 nan 0.000 0.441 27 T N 1.312 115.856 114.554 -0.016 0.000 2.622 27 T HA -0.179 4.171 4.350 0.000 0.000 0.266 27 T C 2.082 176.746 174.700 -0.061 0.000 1.047 27 T CA 1.764 63.843 62.100 -0.036 0.000 1.159 27 T CB -0.294 68.549 68.868 -0.042 0.000 0.863 27 T HN 0.129 nan 8.240 nan 0.000 0.422 28 R N 1.290 121.737 120.500 -0.088 0.000 2.159 28 R HA -0.030 4.310 4.340 0.000 0.000 0.237 28 R C 2.487 178.721 176.300 -0.111 0.000 1.131 28 R CA 1.165 57.170 56.100 -0.159 0.000 0.982 28 R CB -0.744 29.415 30.300 -0.235 0.000 0.868 28 R HN 0.316 nan 8.270 nan 0.000 0.453 29 S N 0.735 116.404 115.700 -0.051 0.000 2.436 29 S HA -0.203 4.267 4.470 0.000 0.000 0.208 29 S C 1.525 176.105 174.600 -0.032 0.000 1.063 29 S CA 1.737 59.922 58.200 -0.025 0.000 1.120 29 S CB -0.443 62.756 63.200 -0.002 0.000 1.053 29 S HN 0.569 nan 8.310 nan 0.000 0.407 30 K N 1.851 122.236 120.400 -0.025 0.000 2.304 30 K HA -0.142 4.178 4.320 0.000 0.000 0.204 30 K C 1.860 178.436 176.600 -0.040 0.000 1.044 30 K CA 1.440 57.711 56.287 -0.027 0.000 0.932 30 K CB -0.401 32.087 32.500 -0.019 0.000 0.735 30 K HN 0.301 nan 8.250 nan 0.000 0.468 31 A N 1.657 124.442 122.820 -0.058 0.000 1.929 31 A HA 0.004 4.324 4.320 0.000 0.000 0.216 31 A C 2.144 179.688 177.584 -0.066 0.000 1.176 31 A CA 1.111 53.105 52.037 -0.071 0.000 0.628 31 A CB -0.399 18.535 19.000 -0.111 0.000 0.816 31 A HN 0.321 nan 8.150 nan 0.000 0.444 32 I N 0.023 120.555 120.570 -0.064 0.000 2.179 32 I HA -0.258 3.912 4.170 0.000 0.000 0.242 32 I C 2.296 178.394 176.117 -0.032 0.000 1.088 32 I CA 1.126 62.399 61.300 -0.045 0.000 1.357 32 I CB -0.437 37.543 38.000 -0.034 0.000 1.051 32 I HN 0.295 nan 8.210 nan 0.000 0.409 33 L N 0.688 121.892 121.223 -0.030 0.000 2.042 33 L HA -0.231 4.109 4.340 0.000 0.000 0.210 33 L C 2.900 179.753 176.870 -0.028 0.000 1.076 33 L CA 1.436 56.260 54.840 -0.028 0.000 0.749 33 L CB -0.980 41.061 42.059 -0.029 0.000 0.893 33 L HN 0.253 nan 8.230 nan 0.000 0.432 34 A N 0.336 123.139 122.820 -0.030 0.000 1.858 34 A HA -0.162 4.158 4.320 0.000 0.000 0.216 34 A C 2.621 180.191 177.584 -0.025 0.000 1.190 34 A CA 1.816 53.836 52.037 -0.027 0.000 0.617 34 A CB -0.819 18.164 19.000 -0.029 0.000 0.827 34 A HN 0.388 nan 8.150 nan 0.000 0.443 35 A N -0.165 122.639 122.820 -0.027 0.000 1.884 35 A HA 0.058 4.378 4.320 0.000 0.000 0.219 35 A C 2.293 179.866 177.584 -0.018 0.000 1.197 35 A CA 2.405 54.428 52.037 -0.023 0.000 0.637 35 A CB -0.995 17.990 19.000 -0.025 0.000 0.827 35 A HN 1.274 nan 8.150 nan 0.000 0.450 36 A N -1.549 121.260 122.820 -0.018 0.000 2.302 36 A HA 0.440 4.760 4.320 0.000 0.000 0.219 36 A C 1.586 179.161 177.584 -0.015 0.000 1.243 36 A CA 1.020 53.048 52.037 -0.014 0.000 0.856 36 A CB -1.237 17.754 19.000 -0.014 0.000 0.893 36 A HN 2.028 nan 8.150 nan 0.000 0.491 37 G N 0.334 109.124 108.800 -0.017 0.000 2.323 37 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 37 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 37 G C 0.050 174.938 174.900 -0.021 0.000 1.040 37 G CA 0.872 45.962 45.100 -0.018 0.000 0.942 37 G HN 1.372 nan 8.290 nan 0.000 0.506 38 I N -3.859 116.696 120.570 -0.025 0.000 2.969 38 I HA 0.913 5.083 4.170 0.000 0.000 0.307 38 I C 0.347 176.440 176.117 -0.040 0.000 1.149 38 I CA -1.272 60.011 61.300 -0.030 0.000 1.008 38 I CB 1.818 39.801 38.000 -0.028 0.000 1.232 38 I HN 0.321 nan 8.210 nan 0.000 0.435 39 A N 2.226 125.015 122.820 -0.051 0.000 2.240 39 A HA 0.622 4.942 4.320 0.000 0.000 0.292 39 A C 0.338 177.864 177.584 -0.097 0.000 1.121 39 A CA 0.244 52.239 52.037 -0.071 0.000 0.851 39 A CB 0.507 19.460 19.000 -0.079 0.000 1.167 39 A HN 0.964 nan 8.150 nan 0.000 0.503 40 E N -1.648 118.463 120.200 -0.148 0.000 2.639 40 E HA 0.079 4.429 4.350 0.000 0.000 0.225 40 E C 0.492 176.779 176.600 -0.522 0.000 0.921 40 E CA 0.581 56.847 56.400 -0.223 0.000 1.184 40 E CB -0.207 29.426 29.700 -0.113 0.000 1.160 40 E HN 0.557 nan 8.360 nan 0.000 0.547 41 D N 1.277 121.445 120.400 -0.387 0.000 2.097 41 D HA -0.117 4.523 4.640 0.000 0.000 0.195 41 D C 0.789 176.826 176.300 -0.438 0.000 0.989 41 D CA 1.602 55.343 54.000 -0.433 0.000 0.827 41 D CB 0.213 40.918 40.800 -0.159 0.000 0.966 41 D HN 0.166 nan 8.370 nan 0.000 0.456 42 V N -0.348 119.419 119.914 -0.244 0.000 2.673 42 V HA 0.101 4.221 4.120 0.000 0.000 0.303 42 V C 0.324 176.316 176.094 -0.169 0.000 1.046 42 V CA -0.636 61.573 62.300 -0.151 0.000 1.126 42 V CB 0.487 32.258 31.823 -0.087 0.000 0.934 42 V HN 0.025 nan 8.190 nan 0.000 0.487 43 K N 2.880 123.248 120.400 -0.052 0.000 2.132 43 K HA 0.320 4.640 4.320 0.000 0.000 0.240 43 K C 0.866 177.465 176.600 -0.002 0.000 1.036 43 K CA -0.414 55.879 56.287 0.009 0.000 0.888 43 K CB 0.704 33.230 32.500 0.042 0.000 1.071 43 K HN 0.634 nan 8.250 nan 0.000 0.502 44 I N 1.402 121.984 120.570 0.020 0.000 2.614 44 I HA -0.230 3.940 4.170 0.000 0.000 0.258 44 I C 1.573 177.704 176.117 0.024 0.000 1.189 44 I CA 1.446 62.758 61.300 0.020 0.000 1.462 44 I CB -0.126 37.891 38.000 0.029 0.000 1.092 44 I HN 0.564 nan 8.210 nan 0.000 0.442 45 S N 0.694 116.413 115.700 0.031 0.000 2.402 45 S HA -0.190 4.280 4.470 0.000 0.000 0.233 45 S C 1.681 176.296 174.600 0.025 0.000 1.030 45 S CA 1.570 59.792 58.200 0.038 0.000 1.003 45 S CB -0.374 62.856 63.200 0.051 0.000 0.813 45 S HN 0.577 nan 8.310 nan 0.000 0.477 46 E N 0.659 120.867 120.200 0.014 0.000 2.447 46 E HA 0.150 4.500 4.350 0.000 0.000 0.195 46 E C 0.439 177.042 176.600 0.005 0.000 1.028 46 E CA -0.237 56.167 56.400 0.007 0.000 0.876 46 E CB -0.429 29.270 29.700 -0.002 0.000 0.885 46 E HN 0.352 nan 8.360 nan 0.000 0.500 47 L N 2.934 124.161 121.223 0.006 0.000 3.849 47 L HA -0.210 4.130 4.340 0.000 0.000 0.535 47 L C -0.478 176.393 176.870 0.001 0.000 0.994 47 L CA 0.167 55.010 54.840 0.005 0.000 0.903 47 L CB -1.128 40.936 42.059 0.009 0.000 0.796 47 L HN -0.120 nan 8.230 nan 0.000 0.802 48 S N 3.712 119.409 115.700 -0.003 0.000 2.566 48 S HA 0.045 4.515 4.470 0.000 0.000 0.280 48 S C 1.146 175.744 174.600 -0.002 0.000 1.343 48 S CA -0.042 58.155 58.200 -0.005 0.000 1.036 48 S CB 0.832 64.026 63.200 -0.009 0.000 0.866 48 S HN 0.697 nan 8.310 nan 0.000 0.526 49 E N 1.012 121.211 120.200 -0.002 0.000 2.511 49 E HA 0.095 4.445 4.350 0.000 0.000 0.196 49 E C 1.703 178.302 176.600 -0.001 0.000 1.066 49 E CA 0.528 56.928 56.400 -0.000 0.000 0.871 49 E CB -0.235 29.465 29.700 -0.001 0.000 0.863 49 E HN 0.727 nan 8.360 nan 0.000 0.520 50 G N 0.368 109.166 108.800 -0.003 0.000 2.688 50 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 50 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 50 G C 1.396 176.294 174.900 -0.003 0.000 1.211 50 G CA 0.270 45.368 45.100 -0.003 0.000 0.853 50 G HN 0.264 nan 8.290 nan 0.000 0.591 51 Q N -0.062 119.735 119.800 -0.004 0.000 2.217 51 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 51 Q C 2.274 178.275 176.000 0.001 0.000 0.988 51 Q CA 1.286 57.087 55.803 -0.003 0.000 0.878 51 Q CB -0.279 28.455 28.738 -0.006 0.000 0.909 51 Q HN 0.510 nan 8.270 nan 0.000 0.424 52 I N 0.723 121.295 120.570 0.003 0.000 2.315 52 I HA -0.323 3.847 4.170 0.000 0.000 0.251 52 I C 1.079 177.200 176.117 0.007 0.000 1.125 52 I CA 1.498 62.801 61.300 0.006 0.000 1.392 52 I CB -0.126 37.878 38.000 0.005 0.000 1.065 52 I HN 0.379 nan 8.210 nan 0.000 0.424 53 D N 0.040 120.443 120.400 0.005 0.000 2.085 53 D HA -0.158 4.482 4.640 0.000 0.000 0.199 53 D C 2.075 178.380 176.300 0.008 0.000 0.981 53 D CA 2.173 56.177 54.000 0.006 0.000 0.834 53 D CB -0.611 40.191 40.800 0.004 0.000 0.992 53 D HN 0.409 nan 8.370 nan 0.000 0.457 54 T N -0.178 114.379 114.554 0.006 0.000 3.007 54 T HA -0.030 4.320 4.350 0.000 0.000 0.270 54 T C 2.312 177.018 174.700 0.010 0.000 1.107 54 T CA 0.270 62.373 62.100 0.006 0.000 1.118 54 T CB -0.480 68.388 68.868 -0.000 0.000 0.889 54 T HN 0.054 nan 8.240 nan 0.000 0.506 55 L N 1.602 122.832 121.223 0.012 0.000 1.933 55 L HA -0.208 4.132 4.340 0.000 0.000 0.220 55 L C 3.290 180.175 176.870 0.026 0.000 1.078 55 L CA 2.460 57.311 54.840 0.019 0.000 0.773 55 L CB -0.545 41.525 42.059 0.018 0.000 0.890 55 L HN 0.395 nan 8.230 nan 0.000 0.434 56 R N -0.181 120.334 120.500 0.024 0.000 2.096 56 R HA -0.163 4.177 4.340 0.000 0.000 0.235 56 R C 1.611 177.929 176.300 0.030 0.000 1.127 56 R CA 1.768 57.885 56.100 0.028 0.000 0.968 56 R CB -0.791 29.523 30.300 0.024 0.000 0.861 56 R HN 0.398 nan 8.270 nan 0.000 0.440 57 D N 1.116 121.531 120.400 0.024 0.000 2.104 57 D HA -0.152 4.488 4.640 0.000 0.000 0.194 57 D C 1.836 178.153 176.300 0.029 0.000 0.994 57 D CA 1.243 55.257 54.000 0.023 0.000 0.830 57 D CB -0.136 40.673 40.800 0.015 0.000 0.959 57 D HN 0.373 nan 8.370 nan 0.000 0.452 58 E N 0.314 120.530 120.200 0.026 0.000 2.230 58 E HA -0.017 4.333 4.350 0.000 0.000 0.192 58 E C 2.329 178.963 176.600 0.057 0.000 0.987 58 E CA 0.108 56.523 56.400 0.025 0.000 0.841 58 E CB 0.201 29.901 29.700 0.001 0.000 0.783 58 E HN 0.136 nan 8.360 nan 0.000 0.481 59 V N 1.323 121.277 119.914 0.066 0.000 2.871 59 V HA -0.063 4.057 4.120 0.000 0.000 0.256 59 V C 2.161 178.321 176.094 0.110 0.000 1.082 59 V CA 1.232 63.597 62.300 0.108 0.000 1.105 59 V CB -0.451 31.427 31.823 0.091 0.000 0.713 59 V HN 0.168 nan 8.190 nan 0.000 0.473 60 A N -0.348 122.518 122.820 0.076 0.000 2.216 60 A HA -0.101 4.219 4.320 0.000 0.000 0.214 60 A C 2.130 179.757 177.584 0.072 0.000 1.160 60 A CA 1.147 53.222 52.037 0.063 0.000 0.725 60 A CB -0.253 18.773 19.000 0.043 0.000 0.784 60 A HN 0.558 nan 8.150 nan 0.000 0.472 61 K N -2.278 118.184 120.400 0.104 0.000 2.354 61 K HA 0.243 4.563 4.320 0.000 0.000 0.194 61 K C -0.433 176.284 176.600 0.196 0.000 1.045 61 K CA -0.190 56.164 56.287 0.111 0.000 1.026 61 K CB 0.396 32.948 32.500 0.086 0.000 0.866 61 K HN 0.369 nan 8.250 nan 0.000 0.530 62 F N 1.561 121.513 119.950 0.003 0.000 2.483 62 F HA 0.240 4.767 4.527 0.000 0.000 0.329 62 F C -0.193 175.606 175.800 -0.002 0.000 1.064 62 F CA -2.105 55.895 58.000 -0.001 0.000 0.986 62 F CB 1.096 40.096 39.000 -0.000 0.000 1.218 62 F HN -0.310 nan 8.300 nan 0.000 0.484 63 V N 4.052 123.698 119.914 -0.448 0.000 2.432 63 V HA 0.680 4.800 4.120 0.000 0.000 0.271 63 V C -0.409 175.442 176.094 -0.405 0.000 1.046 63 V CA -0.414 61.667 62.300 -0.364 0.000 0.945 63 V CB 0.093 31.699 31.823 -0.362 0.000 0.992 63 V HN 0.749 nan 8.190 nan 0.000 0.471 64 V N 0.697 120.505 119.914 -0.177 0.000 3.203 64 V HA 0.786 4.906 4.120 0.000 0.000 0.305 64 V C -0.104 175.964 176.094 -0.044 0.000 1.361 64 V CA -0.895 61.347 62.300 -0.096 0.000 1.066 64 V CB 1.344 33.190 31.823 0.038 0.000 1.085 64 V HN 0.892 nan 8.190 nan 0.000 0.456 65 E N 0.306 120.529 120.200 0.038 0.000 3.911 65 E HA -0.303 4.047 4.350 0.000 0.000 0.227 65 E C 1.348 178.003 176.600 0.093 0.000 1.503 65 E CA 1.553 58.051 56.400 0.163 0.000 2.398 65 E CB -1.545 28.244 29.700 0.149 0.000 2.117 65 E HN 1.717 nan 8.360 nan 0.000 0.454 66 G N 1.532 110.400 108.800 0.113 0.000 2.597 66 G HA2 -0.398 3.562 3.960 0.000 0.000 0.222 66 G HA3 -0.398 3.562 3.960 0.000 0.000 0.222 66 G C 1.058 175.966 174.900 0.014 0.000 1.135 66 G CA 2.205 47.345 45.100 0.066 0.000 0.759 66 G HN 0.679 nan 8.290 nan 0.000 0.595 67 D N 0.619 121.017 120.400 -0.004 0.000 2.084 67 D HA -0.125 4.515 4.640 0.000 0.000 0.194 67 D C 2.480 178.745 176.300 -0.058 0.000 0.990 67 D CA 1.213 55.196 54.000 -0.028 0.000 0.826 67 D CB -0.612 40.170 40.800 -0.029 0.000 0.971 67 D HN 0.343 nan 8.370 nan 0.000 0.453 68 L N 1.113 122.281 121.223 -0.091 0.000 1.988 68 L HA -0.093 4.247 4.340 0.000 0.000 0.207 68 L C 2.343 179.147 176.870 -0.110 0.000 1.071 68 L CA 1.509 56.270 54.840 -0.131 0.000 0.744 68 L CB -0.470 41.467 42.059 -0.203 0.000 0.893 68 L HN -0.213 nan 8.230 nan 0.000 0.433 69 R N 0.051 120.489 120.500 -0.103 0.000 2.261 69 R HA -0.128 4.212 4.340 0.000 0.000 0.236 69 R C 2.220 178.495 176.300 -0.042 0.000 1.141 69 R CA 1.002 57.057 56.100 -0.075 0.000 1.001 69 R CB -0.882 29.412 30.300 -0.010 0.000 0.866 69 R HN 0.497 nan 8.270 nan 0.000 0.468 70 R N 0.339 120.818 120.500 -0.035 0.000 2.056 70 R HA -0.027 4.313 4.340 0.000 0.000 0.220 70 R C 1.981 178.257 176.300 -0.039 0.000 1.187 70 R CA 0.657 56.740 56.100 -0.028 0.000 0.932 70 R CB -0.222 30.067 30.300 -0.019 0.000 0.821 70 R HN 0.055 nan 8.270 nan 0.000 0.449 71 E N 1.124 121.297 120.200 -0.045 0.000 2.132 71 E HA -0.310 4.040 4.350 0.000 0.000 0.218 71 E C 1.941 178.511 176.600 -0.049 0.000 1.058 71 E CA 1.640 58.013 56.400 -0.046 0.000 0.882 71 E CB -0.675 28.992 29.700 -0.054 0.000 0.774 71 E HN 0.363 nan 8.360 nan 0.000 0.467 72 I N 0.895 121.427 120.570 -0.063 0.000 2.087 72 I HA -0.339 3.831 4.170 0.000 0.000 0.240 72 I C 2.019 178.097 176.117 -0.064 0.000 1.054 72 I CA 1.895 63.156 61.300 -0.064 0.000 1.311 72 I CB -0.025 37.927 38.000 -0.080 0.000 1.024 72 I HN -0.039 nan 8.210 nan 0.000 0.402 73 S N 0.391 116.052 115.700 -0.065 0.000 2.453 73 S HA -0.050 4.420 4.470 0.000 0.000 0.231 73 S C 1.756 176.324 174.600 -0.053 0.000 1.005 73 S CA 1.050 59.209 58.200 -0.068 0.000 0.949 73 S CB -0.178 62.988 63.200 -0.056 0.000 0.774 73 S HN 0.437 nan 8.310 nan 0.000 0.510 74 M N 0.864 120.440 119.600 -0.040 0.000 2.460 74 M HA 0.003 4.483 4.480 0.000 0.000 0.263 74 M C 1.577 177.864 176.300 -0.022 0.000 1.071 74 M CA 0.882 56.165 55.300 -0.028 0.000 1.096 74 M CB -0.173 32.413 32.600 -0.023 0.000 1.408 74 M HN 0.148 nan 8.290 nan 0.000 0.463 75 S N -0.471 115.213 115.700 -0.026 0.000 2.506 75 S HA 0.203 4.673 4.470 0.000 0.000 0.219 75 S C 1.601 176.199 174.600 -0.004 0.000 1.031 75 S CA -0.157 58.037 58.200 -0.010 0.000 0.911 75 S CB 0.371 63.567 63.200 -0.007 0.000 0.812 75 S HN 0.291 nan 8.310 nan 0.000 0.497 76 I N 1.965 122.508 120.570 -0.045 0.000 2.567 76 I HA -0.067 4.103 4.170 0.000 0.000 0.257 76 I C 1.706 177.817 176.117 -0.010 0.000 1.184 76 I CA 1.315 62.569 61.300 -0.077 0.000 1.451 76 I CB -0.649 37.207 38.000 -0.239 0.000 1.089 76 I HN 0.173 nan 8.210 nan 0.000 0.441 77 K N 0.121 120.514 120.400 -0.012 0.000 2.276 77 K HA 0.063 4.383 4.320 0.000 0.000 0.198 77 K C 1.906 178.514 176.600 0.014 0.000 1.052 77 K CA 0.191 56.479 56.287 0.002 0.000 0.984 77 K CB -0.340 32.155 32.500 -0.009 0.000 0.836 77 K HN 0.194 nan 8.250 nan 0.000 0.490 78 R N 1.458 121.966 120.500 0.012 0.000 2.154 78 R HA -0.133 4.207 4.340 0.000 0.000 0.236 78 R C 2.184 178.498 176.300 0.024 0.000 1.121 78 R CA 1.862 57.971 56.100 0.014 0.000 0.915 78 R CB -0.623 29.684 30.300 0.011 0.000 0.856 78 R HN 0.054 nan 8.270 nan 0.000 0.431 79 L N 0.463 121.709 121.223 0.038 0.000 2.079 79 L HA -0.225 4.115 4.340 0.000 0.000 0.210 79 L C 2.882 179.776 176.870 0.040 0.000 1.081 79 L CA 1.601 56.468 54.840 0.045 0.000 0.752 79 L CB -0.480 41.617 42.059 0.064 0.000 0.896 79 L HN 0.481 nan 8.230 nan 0.000 0.433 80 M N 0.004 119.632 119.600 0.046 0.000 2.159 80 M HA -0.219 4.261 4.480 0.000 0.000 0.263 80 M C 1.246 177.558 176.300 0.019 0.000 1.063 80 M CA 1.777 57.098 55.300 0.035 0.000 1.110 80 M CB -0.157 32.468 32.600 0.043 0.000 1.374 80 M HN 0.200 nan 8.290 nan 0.000 0.411 81 D N 0.460 120.870 120.400 0.017 0.000 2.378 81 D HA -0.015 4.625 4.640 0.000 0.000 0.227 81 D C 1.265 177.573 176.300 0.012 0.000 1.012 81 D CA 0.907 54.914 54.000 0.012 0.000 0.905 81 D CB 0.100 40.906 40.800 0.010 0.000 0.895 81 D HN 0.482 nan 8.370 nan 0.000 0.532 82 L N -1.381 119.851 121.223 0.016 0.000 3.217 82 L HA 0.241 4.581 4.340 0.000 0.000 0.288 82 L C 1.215 178.095 176.870 0.017 0.000 1.202 82 L CA -0.026 54.824 54.840 0.016 0.000 1.027 82 L CB 0.918 42.989 42.059 0.019 0.000 1.427 82 L HN -0.019 nan 8.230 nan 0.000 0.600 83 G N 0.541 109.351 108.800 0.016 0.000 2.147 83 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 83 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 83 G C 0.322 175.237 174.900 0.026 0.000 1.005 83 G CA 0.227 45.336 45.100 0.015 0.000 0.713 83 G HN 0.348 nan 8.290 nan 0.000 0.515 84 C N -0.403 118.915 119.300 0.031 0.000 2.679 84 C HA 0.405 4.865 4.460 0.000 0.000 0.417 84 C C 2.094 177.111 174.990 0.044 0.000 1.302 84 C CA 0.269 59.319 59.018 0.053 0.000 1.973 84 C CB -0.346 27.423 27.740 0.049 0.000 2.715 84 C HN 0.533 nan 8.230 nan 0.000 0.628 85 Y N 3.724 124.005 120.300 -0.033 0.000 2.040 85 Y HA -0.226 4.324 4.550 0.000 0.000 0.275 85 Y C 2.529 178.373 175.900 -0.093 0.000 1.171 85 Y CA 2.582 60.652 58.100 -0.051 0.000 1.123 85 Y CB -0.218 38.215 38.460 -0.046 0.000 0.963 85 Y HN 0.758 nan 8.280 nan 0.000 0.493 86 R N -0.048 120.466 120.500 0.022 0.000 2.105 86 R HA -0.156 4.184 4.340 0.000 0.000 0.239 86 R C 2.421 178.538 176.300 -0.305 0.000 1.135 86 R CA 0.917 56.932 56.100 -0.143 0.000 0.967 86 R CB -1.118 29.182 30.300 0.001 0.000 0.861 86 R HN 0.548 nan 8.270 nan 0.000 0.442 87 G N 1.895 110.640 108.800 -0.092 0.000 2.942 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.199 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.199 87 G C 1.124 175.982 174.900 -0.070 0.000 1.440 87 G CA 0.610 45.704 45.100 -0.010 0.000 0.815 87 G HN 0.062 nan 8.290 nan 0.000 0.675 88 L N 0.878 122.042 121.223 -0.098 0.000 2.103 88 L HA -0.159 4.181 4.340 0.000 0.000 0.215 88 L C 2.996 179.755 176.870 -0.186 0.000 1.080 88 L CA 1.562 56.334 54.840 -0.114 0.000 0.764 88 L CB -0.658 41.329 42.059 -0.120 0.000 0.890 88 L HN 0.173 nan 8.230 nan 0.000 0.435 89 R N -0.943 119.339 120.500 -0.363 0.000 2.211 89 R HA -0.159 4.181 4.340 0.000 0.000 0.240 89 R C 2.029 178.197 176.300 -0.221 0.000 1.144 89 R CA 1.031 56.898 56.100 -0.387 0.000 0.992 89 R CB -0.861 29.086 30.300 -0.589 0.000 0.869 89 R HN 0.567 nan 8.270 nan 0.000 0.462 90 H N 0.351 119.360 119.070 -0.102 0.000 2.529 90 H HA 0.019 4.575 4.556 -0.000 0.000 0.277 90 H C 1.350 176.647 175.328 -0.050 0.000 0.999 90 H CA 1.017 57.029 56.048 -0.061 0.000 1.256 90 H CB 0.321 30.057 29.762 -0.044 0.000 1.402 90 H HN 0.180 nan 8.280 nan 0.000 0.566 91 R N -0.439 120.089 120.500 0.047 0.000 2.437 91 R HA 0.220 4.560 4.340 0.000 0.000 0.257 91 R C 1.365 177.662 176.300 -0.005 0.000 0.927 91 R CA 0.036 56.148 56.100 0.020 0.000 1.078 91 R CB 0.240 30.547 30.300 0.011 0.000 1.161 91 R HN -0.102 nan 8.270 nan 0.000 0.529 92 R N 0.190 120.677 120.500 -0.022 0.000 2.307 92 R HA 0.336 4.676 4.340 0.000 0.000 0.200 92 R C 0.729 177.021 176.300 -0.015 0.000 0.893 92 R CA 0.741 56.825 56.100 -0.027 0.000 1.042 92 R CB 0.767 31.037 30.300 -0.049 0.000 1.059 92 R HN 0.482 nan 8.270 nan 0.000 0.530 93 G N 1.297 110.095 108.800 -0.003 0.000 2.217 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 93 G C 0.322 175.227 174.900 0.008 0.000 0.990 93 G CA 0.013 45.123 45.100 0.017 0.000 0.627 93 G HN 0.168 nan 8.290 nan 0.000 0.522 94 L N 2.576 123.780 121.223 -0.031 0.000 2.517 94 L HA 0.197 4.537 4.340 0.000 0.000 0.294 94 L C -0.436 176.407 176.870 -0.045 0.000 1.264 94 L CA -0.744 54.069 54.840 -0.045 0.000 0.839 94 L CB 0.019 42.025 42.059 -0.087 0.000 1.098 94 L HN 0.158 nan 8.230 nan 0.000 0.525 95 P HA 0.073 nan 4.420 nan 0.000 0.297 95 P C 0.016 177.320 177.300 0.006 0.000 1.303 95 P CA -0.175 62.928 63.100 0.006 0.000 0.753 95 P CB 0.866 32.583 31.700 0.030 0.000 1.281 96 V N -5.017 114.930 119.914 0.056 0.000 3.432 96 V HA 0.308 4.428 4.120 0.000 0.000 0.290 96 V C 1.162 177.316 176.094 0.100 0.000 1.591 96 V CA -0.069 62.312 62.300 0.134 0.000 1.069 96 V CB -0.021 31.850 31.823 0.080 0.000 0.892 96 V HN 0.166 nan 8.190 nan 0.000 0.436 97 R N 1.956 122.493 120.500 0.062 0.000 2.359 97 R HA 0.444 4.784 4.340 0.000 0.000 0.231 97 R C 1.618 177.933 176.300 0.026 0.000 0.913 97 R CA 0.425 56.547 56.100 0.037 0.000 1.075 97 R CB 0.039 30.357 30.300 0.029 0.000 1.087 97 R HN 1.074 nan 8.270 nan 0.000 0.515 98 G N 1.562 110.384 108.800 0.037 0.000 2.137 98 G HA2 -0.307 3.653 3.960 0.000 0.000 0.237 98 G HA3 -0.307 3.653 3.960 0.000 0.000 0.237 98 G C 0.034 174.947 174.900 0.021 0.000 1.002 98 G CA 0.077 45.190 45.100 0.021 0.000 0.702 98 G HN 0.371 nan 8.290 nan 0.000 0.515 99 Q N -1.153 118.664 119.800 0.029 0.000 2.500 99 Q HA 0.516 4.856 4.340 0.000 0.000 0.215 99 Q C 0.750 176.762 176.000 0.021 0.000 1.062 99 Q CA -0.521 55.295 55.803 0.023 0.000 0.996 99 Q CB 0.463 29.215 28.738 0.024 0.000 1.239 99 Q HN 0.179 nan 8.270 nan 0.000 0.578 100 R N 0.773 121.283 120.500 0.016 0.000 2.248 100 R HA 0.078 4.418 4.340 0.000 0.000 0.337 100 R C 0.062 176.370 176.300 0.014 0.000 1.106 100 R CA 0.277 56.386 56.100 0.014 0.000 0.959 100 R CB -0.141 30.165 30.300 0.010 0.000 1.075 100 R HN 0.748 nan 8.270 nan 0.000 0.480 101 T N -0.052 114.511 114.554 0.016 0.000 3.054 101 T HA 0.118 4.468 4.350 0.000 0.000 0.255 101 T C 1.323 176.030 174.700 0.012 0.000 1.035 101 T CA -0.244 61.864 62.100 0.014 0.000 0.941 101 T CB 0.076 68.954 68.868 0.017 0.000 1.026 101 T HN 0.497 nan 8.240 nan 0.000 0.533 102 K N 1.303 121.709 120.400 0.011 0.000 2.103 102 K HA -0.036 4.284 4.320 0.000 0.000 0.204 102 K C 1.510 178.115 176.600 0.008 0.000 1.052 102 K CA 1.410 57.703 56.287 0.009 0.000 0.945 102 K CB 0.049 32.554 32.500 0.008 0.000 0.722 102 K HN 0.288 nan 8.250 nan 0.000 0.443 103 T N 0.096 114.655 114.554 0.008 0.000 3.479 103 T HA 0.114 4.464 4.350 0.000 0.000 0.197 103 T C 0.698 175.402 174.700 0.008 0.000 0.912 103 T CA -0.349 61.756 62.100 0.007 0.000 1.281 103 T CB -0.336 68.535 68.868 0.007 0.000 1.588 103 T HN 0.120 nan 8.240 nan 0.000 0.389 104 N N 1.390 120.095 118.700 0.009 0.000 2.216 104 N HA 0.312 5.052 4.740 0.000 0.000 0.258 104 N C 0.628 176.144 175.510 0.010 0.000 1.262 104 N CA 1.124 54.180 53.050 0.009 0.000 0.907 104 N CB -0.510 37.983 38.487 0.010 0.000 0.977 104 N HN 0.690 nan 8.380 nan 0.000 0.436 105 A N -1.080 121.747 122.820 0.012 0.000 3.243 105 A HA -0.123 4.197 4.320 0.000 0.000 0.260 105 A C 0.206 177.797 177.584 0.012 0.000 1.365 105 A CA 0.197 52.242 52.037 0.013 0.000 0.771 105 A CB -1.702 17.306 19.000 0.013 0.000 1.025 105 A HN 0.464 nan 8.150 nan 0.000 0.527 106 R N -0.108 120.399 120.500 0.011 0.000 2.515 106 R HA 0.174 4.514 4.340 0.000 0.000 0.294 106 R C 1.317 177.624 176.300 0.011 0.000 1.021 106 R CA 0.890 56.996 56.100 0.010 0.000 1.081 106 R CB -0.833 29.472 30.300 0.009 0.000 1.263 106 R HN 1.050 nan 8.270 nan 0.000 0.557 107 T N -3.286 111.276 114.554 0.014 0.000 3.040 107 T HA 0.262 4.612 4.350 0.000 0.000 0.266 107 T C 1.367 176.078 174.700 0.018 0.000 1.005 107 T CA -0.367 61.742 62.100 0.016 0.000 0.906 107 T CB 0.362 69.241 68.868 0.017 0.000 1.082 107 T HN -0.076 nan 8.240 nan 0.000 0.531 108 R N 1.147 121.657 120.500 0.017 0.000 2.287 108 R HA 0.401 4.741 4.340 0.000 0.000 0.197 108 R C 1.471 177.778 176.300 0.013 0.000 0.900 108 R CA 0.290 56.400 56.100 0.018 0.000 1.052 108 R CB 0.066 30.377 30.300 0.018 0.000 1.117 108 R HN 0.327 nan 8.270 nan 0.000 0.568 109 K N 0.370 120.776 120.400 0.010 0.000 2.353 109 K HA 0.222 4.542 4.320 0.000 0.000 0.195 109 K C 0.378 176.983 176.600 0.007 0.000 1.031 109 K CA 0.483 56.774 56.287 0.007 0.000 1.079 109 K CB 0.923 33.427 32.500 0.006 0.000 0.857 109 K HN 0.247 nan 8.250 nan 0.000 0.535 110 G N 2.822 111.627 108.800 0.009 0.000 2.916 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.533 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.533 110 G C -2.700 172.205 174.900 0.007 0.000 1.516 110 G CA -1.110 43.995 45.100 0.008 0.000 0.944 110 G HN -0.059 nan 8.290 nan 0.000 0.555 111 P HA 0.134 nan 4.420 nan 0.000 0.270 111 P C 0.565 177.868 177.300 0.006 0.000 1.221 111 P CA -0.053 63.051 63.100 0.006 0.000 0.788 111 P CB 0.321 32.025 31.700 0.006 0.000 0.904 112 R N 1.726 122.229 120.500 0.005 0.000 2.523 112 R HA 0.028 4.368 4.340 0.000 0.000 0.281 112 R C 0.743 177.046 176.300 0.004 0.000 0.969 112 R CA 0.959 57.062 56.100 0.005 0.000 1.093 112 R CB -0.188 30.114 30.300 0.004 0.000 0.917 112 R HN 0.582 nan 8.270 nan 0.000 0.408 113 K N 0.000 120.402 120.400 0.004 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.289 56.287 0.003 0.000 0.838 113 K CB 0.000 32.502 32.500 0.003 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543