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 3oh7_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N 0.496 120.903 120.400 0.012 0.000 2.510 3 K HA -0.021 4.299 4.320 -0.000 0.000 0.272 3 K C 0.642 177.253 176.600 0.018 0.000 1.025 3 K CA 0.577 56.874 56.287 0.015 0.000 1.134 3 K CB -0.056 32.452 32.500 0.013 0.000 0.827 3 K HN 0.364 nan 8.250 nan 0.000 0.485 4 M N 3.308 122.923 119.600 0.024 0.000 2.238 4 M HA 0.026 4.506 4.480 -0.000 0.000 0.347 4 M C -0.245 176.073 176.300 0.029 0.000 1.173 4 M CA 0.556 55.873 55.300 0.027 0.000 1.147 4 M CB 0.514 33.134 32.600 0.034 0.000 1.547 4 M HN 0.309 nan 8.290 nan 0.000 0.455 5 K N 2.048 122.463 120.400 0.025 0.000 2.156 5 K HA 0.246 4.566 4.320 -0.000 0.000 0.271 5 K C -0.185 176.438 176.600 0.038 0.000 0.995 5 K CA -0.521 55.780 56.287 0.022 0.000 0.890 5 K CB 1.141 33.644 32.500 0.005 0.000 1.073 5 K HN 0.680 nan 8.250 nan 0.000 0.454 6 T N 0.490 115.070 114.554 0.044 0.000 2.888 6 T HA -0.063 4.287 4.350 -0.000 0.000 0.301 6 T C 0.208 174.952 174.700 0.073 0.000 1.001 6 T CA -0.454 61.687 62.100 0.068 0.000 1.147 6 T CB 0.368 69.277 68.868 0.068 0.000 0.931 6 T HN 0.494 nan 8.240 nan 0.000 0.541 7 H N 4.337 123.414 119.070 0.011 0.000 3.017 7 H HA 0.165 4.721 4.556 0.000 0.000 0.276 7 H C 0.749 176.081 175.328 0.006 0.000 1.062 7 H CA -0.375 55.677 56.048 0.006 0.000 1.486 7 H CB 0.873 30.637 29.762 0.002 0.000 1.507 7 H HN 0.622 nan 8.280 nan 0.000 0.508 8 K N 3.795 124.178 120.400 -0.029 0.000 2.001 8 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 8 K C 2.217 178.914 176.600 0.163 0.000 1.048 8 K CA 1.111 57.426 56.287 0.047 0.000 0.932 8 K CB -0.760 31.726 32.500 -0.023 0.000 0.715 8 K HN 0.801 nan 8.250 nan 0.000 0.437 9 G N 0.996 109.900 108.800 0.174 0.000 2.499 9 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.221 9 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.221 9 G C 1.578 176.628 174.900 0.251 0.000 1.109 9 G CA 1.387 46.645 45.100 0.263 0.000 0.749 9 G HN 0.400 nan 8.290 nan 0.000 0.568 10 A N 0.613 123.637 122.820 0.339 0.000 1.861 10 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 10 A C 2.147 179.759 177.584 0.047 0.000 1.199 10 A CA 1.765 53.807 52.037 0.008 0.000 0.613 10 A CB -0.369 18.520 19.000 -0.185 0.000 0.846 10 A HN 0.345 nan 8.150 nan 0.000 0.446 11 K N 0.391 120.846 120.400 0.093 0.000 2.160 11 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 11 K C 1.474 178.100 176.600 0.044 0.000 1.047 11 K CA 1.779 58.101 56.287 0.059 0.000 0.930 11 K CB -0.148 32.392 32.500 0.066 0.000 0.720 11 K HN 0.419 nan 8.250 nan 0.000 0.450 12 K N 0.083 120.515 120.400 0.053 0.000 2.487 12 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 12 K C 0.941 177.553 176.600 0.019 0.000 1.027 12 K CA 0.694 57.001 56.287 0.034 0.000 1.054 12 K CB 0.233 32.755 32.500 0.037 0.000 0.824 12 K HN 0.312 nan 8.250 nan 0.000 0.510 13 R N -0.988 119.520 120.500 0.014 0.000 2.534 13 R HA 0.226 4.566 4.340 -0.000 0.000 0.438 13 R C -0.812 175.479 176.300 -0.015 0.000 0.913 13 R CA -0.276 55.821 56.100 -0.005 0.000 1.130 13 R CB 0.521 30.815 30.300 -0.010 0.000 1.611 13 R HN -0.166 nan 8.270 nan 0.000 0.571 14 V N 1.224 121.133 119.914 -0.009 0.000 3.048 14 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 14 V C -1.413 174.678 176.094 -0.005 0.000 1.214 14 V CA -0.862 61.429 62.300 -0.015 0.000 0.984 14 V CB 2.871 34.676 31.823 -0.029 0.000 1.054 14 V HN 0.301 nan 8.190 nan 0.000 0.430 15 K N 3.560 123.957 120.400 -0.004 0.000 2.316 15 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 15 K C -1.561 175.039 176.600 0.001 0.000 0.934 15 K CA -0.629 55.660 56.287 0.004 0.000 0.802 15 K CB 2.263 34.769 32.500 0.009 0.000 1.171 15 K HN 0.659 nan 8.250 nan 0.000 0.426 16 I N 4.563 125.132 120.570 -0.001 0.000 2.315 16 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 16 I C 0.581 176.699 176.117 0.001 0.000 1.006 16 I CA -0.161 61.132 61.300 -0.011 0.000 1.265 16 I CB 1.480 39.459 38.000 -0.036 0.000 1.387 16 I HN 0.947 nan 8.210 nan 0.000 0.475 17 T N 3.514 118.070 114.554 0.004 0.000 2.885 17 T HA 0.258 4.608 4.350 -0.000 0.000 0.356 17 T C 1.089 175.794 174.700 0.008 0.000 1.137 17 T CA 0.158 62.264 62.100 0.011 0.000 1.014 17 T CB 0.643 69.521 68.868 0.016 0.000 1.410 17 T HN 0.604 nan 8.240 nan 0.000 0.532 18 A N 0.118 122.944 122.820 0.010 0.000 2.044 18 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 18 A C 2.377 179.964 177.584 0.005 0.000 1.169 18 A CA 0.802 52.846 52.037 0.012 0.000 0.724 18 A CB -0.681 18.327 19.000 0.014 0.000 0.840 18 A HN 0.940 nan 8.150 nan 0.000 0.463 19 S N -1.512 114.186 115.700 -0.003 0.000 2.575 19 S HA 0.403 4.873 4.470 -0.000 0.000 0.215 19 S C 1.140 175.729 174.600 -0.018 0.000 0.966 19 S CA 0.783 58.976 58.200 -0.011 0.000 0.911 19 S CB -0.212 62.978 63.200 -0.017 0.000 0.780 19 S HN 1.865 nan 8.310 nan 0.000 0.514 20 G N 0.840 109.629 108.800 -0.018 0.000 2.325 20 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 20 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 20 G C -0.314 174.572 174.900 -0.024 0.000 1.108 20 G CA -0.260 44.821 45.100 -0.030 0.000 0.881 20 G HN 0.548 nan 8.290 nan 0.000 0.494 21 K N -1.002 119.392 120.400 -0.009 0.000 2.106 21 K HA 0.777 5.097 4.320 -0.000 0.000 0.246 21 K C 0.325 176.932 176.600 0.010 0.000 0.987 21 K CA -0.765 55.526 56.287 0.007 0.000 0.904 21 K CB 2.028 34.545 32.500 0.029 0.000 1.071 21 K HN 0.103 nan 8.250 nan 0.000 0.453 22 V N 1.739 121.666 119.914 0.021 0.000 2.513 22 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 22 V C -0.875 175.236 176.094 0.029 0.000 1.035 22 V CA -0.759 61.547 62.300 0.010 0.000 0.889 22 V CB 1.768 33.585 31.823 -0.010 0.000 0.988 22 V HN 0.393 nan 8.190 nan 0.000 0.440 23 V N 3.704 123.626 119.914 0.014 0.000 2.709 23 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 23 V C -0.018 176.067 176.094 -0.016 0.000 1.062 23 V CA -0.243 62.063 62.300 0.011 0.000 0.901 23 V CB 1.834 33.671 31.823 0.024 0.000 1.003 23 V HN 1.067 nan 8.190 nan 0.000 0.425 24 A N 4.734 127.530 122.820 -0.039 0.000 2.569 24 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 24 A C -0.633 176.913 177.584 -0.063 0.000 1.136 24 A CA -0.844 51.164 52.037 -0.048 0.000 0.710 24 A CB 1.607 20.574 19.000 -0.054 0.000 1.303 24 A HN 0.620 nan 8.150 nan 0.000 0.413 25 M N 0.935 120.500 119.600 -0.059 0.000 2.219 25 M HA 0.217 4.697 4.480 -0.000 0.000 0.307 25 M C 0.358 176.605 176.300 -0.088 0.000 1.116 25 M CA 0.373 55.632 55.300 -0.068 0.000 1.181 25 M CB -0.261 32.301 32.600 -0.064 0.000 1.410 25 M HN 0.485 nan 8.290 nan 0.000 0.454 26 K N 1.499 121.841 120.400 -0.097 0.000 2.172 26 K HA 0.282 4.602 4.320 -0.000 0.000 0.276 26 K C -0.074 176.459 176.600 -0.111 0.000 1.013 26 K CA -0.152 56.066 56.287 -0.114 0.000 0.913 26 K CB 0.735 33.161 32.500 -0.124 0.000 1.055 26 K HN 0.845 nan 8.250 nan 0.000 0.461 27 T N -1.718 112.769 114.554 -0.111 0.000 2.828 27 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 27 T C 1.102 175.721 174.700 -0.134 0.000 1.019 27 T CA 0.311 62.349 62.100 -0.104 0.000 1.031 27 T CB 1.245 70.061 68.868 -0.087 0.000 1.001 27 T HN 0.754 nan 8.240 nan 0.000 0.531 28 G N 1.169 109.894 108.800 -0.125 0.000 2.278 28 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 28 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 28 G C 0.614 175.396 174.900 -0.196 0.000 1.000 28 G CA 0.431 45.425 45.100 -0.177 0.000 0.635 28 G HN 0.997 nan 8.290 nan 0.000 0.495 29 K N 0.658 120.973 120.400 -0.142 0.000 2.358 29 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 29 K C 1.159 177.778 176.600 0.031 0.000 1.030 29 K CA -0.144 56.105 56.287 -0.065 0.000 1.097 29 K CB 0.173 32.621 32.500 -0.087 0.000 0.862 29 K HN 0.118 nan 8.250 nan 0.000 0.534 30 R N 2.654 123.142 120.500 -0.019 0.000 3.236 30 R HA -0.131 4.209 4.340 -0.000 0.000 0.350 30 R C -0.945 175.377 176.300 0.037 0.000 0.770 30 R CA 0.640 56.701 56.100 -0.064 0.000 1.049 30 R CB -1.802 28.465 30.300 -0.056 0.000 0.909 30 R HN 0.264 nan 8.270 nan 0.000 0.381 31 H N 5.747 124.850 119.070 0.054 0.000 1.946 31 H HA -0.235 4.321 4.556 -0.000 0.000 0.312 31 H C 1.147 176.536 175.328 0.102 0.000 0.830 31 H CA 0.650 56.739 56.048 0.068 0.000 1.033 31 H CB -0.566 29.223 29.762 0.045 0.000 1.553 31 H HN 0.408 nan 8.280 nan 0.000 0.287 32 L N 1.472 122.867 121.223 0.286 0.000 2.434 32 L HA -0.486 3.854 4.340 -0.000 0.000 0.244 32 L C 2.406 179.429 176.870 0.256 0.000 1.169 32 L CA 2.649 57.702 54.840 0.354 0.000 0.804 32 L CB -1.546 40.798 42.059 0.476 0.000 1.020 32 L HN 0.984 nan 8.230 nan 0.000 0.414 33 N N -3.592 115.220 118.700 0.186 0.000 2.924 33 N HA -0.309 4.431 4.740 -0.000 0.000 0.210 33 N C 1.144 176.744 175.510 0.149 0.000 0.902 33 N CA 1.503 54.629 53.050 0.127 0.000 1.061 33 N CB -1.558 37.000 38.487 0.117 0.000 0.985 33 N HN 0.567 nan 8.380 nan 0.000 0.600 34 W N 2.059 123.369 121.300 0.017 0.000 2.476 34 W HA 0.197 4.857 4.660 -0.000 0.000 0.281 34 W C 1.266 177.792 176.519 0.011 0.000 1.230 34 W CA 2.719 60.071 57.345 0.010 0.000 1.287 34 W CB 0.208 29.673 29.460 0.008 0.000 1.108 34 W HN 0.397 nan 8.180 nan 0.000 0.567 35 Q N -1.031 118.682 119.800 -0.145 0.000 0.837 35 Q HA -0.247 4.093 4.340 -0.000 0.000 0.254 35 Q C -0.367 175.338 176.000 -0.491 0.000 1.076 35 Q CA 0.893 56.519 55.803 -0.295 0.000 0.666 35 Q CB -1.311 27.257 28.738 -0.283 0.000 4.496 35 Q HN 0.232 nan 8.270 nan 0.000 0.341 36 K N 2.252 122.428 120.400 -0.373 0.000 2.404 36 K HA 0.141 4.461 4.320 -0.000 0.000 0.271 36 K C 0.359 176.676 176.600 -0.470 0.000 1.130 36 K CA 0.681 56.782 56.287 -0.311 0.000 1.181 36 K CB -0.191 32.179 32.500 -0.217 0.000 0.840 36 K HN 0.503 nan 8.250 nan 0.000 0.483 37 S N 2.249 117.763 115.700 -0.309 0.000 3.668 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.282 37 S C 1.276 175.765 174.600 -0.185 0.000 1.613 37 S CA 0.168 58.238 58.200 -0.216 0.000 1.250 37 S CB -0.159 63.062 63.200 0.034 0.000 0.694 37 S HN 0.919 nan 8.310 nan 0.000 0.416 38 G N -1.127 107.896 108.800 0.372 0.000 3.934 38 G HA2 0.296 4.256 3.960 -0.000 0.000 0.212 38 G HA3 0.296 4.256 3.960 -0.000 0.000 0.212 38 G C 0.428 175.486 174.900 0.263 0.000 1.126 38 G CA 0.643 46.003 45.100 0.434 0.000 0.877 38 G HN 0.901 nan 8.290 nan 0.000 0.556 39 K N 0.699 121.235 120.400 0.227 0.000 3.606 39 K HA -0.259 4.061 4.320 -0.000 0.000 0.289 39 K C 0.916 177.581 176.600 0.108 0.000 1.221 39 K CA 2.188 58.554 56.287 0.132 0.000 1.028 39 K CB -1.450 31.101 32.500 0.085 0.000 1.299 39 K HN 0.474 nan 8.250 nan 0.000 0.454 40 E N 1.793 122.067 120.200 0.123 0.000 2.385 40 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 40 E C 2.071 178.649 176.600 -0.036 0.000 1.013 40 E CA 0.689 57.101 56.400 0.020 0.000 0.866 40 E CB -0.171 29.516 29.700 -0.020 0.000 0.832 40 E HN 0.573 nan 8.360 nan 0.000 0.500 41 I N 0.903 121.484 120.570 0.018 0.000 2.191 41 I HA -0.410 3.760 4.170 -0.000 0.000 0.248 41 I C 2.735 178.851 176.117 -0.001 0.000 1.061 41 I CA 1.668 62.977 61.300 0.015 0.000 1.329 41 I CB -0.951 37.139 38.000 0.150 0.000 1.024 41 I HN 0.177 nan 8.210 nan 0.000 0.423 42 R N 1.343 121.854 120.500 0.020 0.000 2.136 42 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 42 R C 1.213 177.504 176.300 -0.015 0.000 1.131 42 R CA 1.689 57.794 56.100 0.010 0.000 0.937 42 R CB -0.286 30.023 30.300 0.015 0.000 0.863 42 R HN 0.492 nan 8.270 nan 0.000 0.435 43 Q N 0.973 120.752 119.800 -0.034 0.000 2.736 43 Q HA -0.008 4.332 4.340 -0.000 0.000 0.234 43 Q C -0.901 175.055 176.000 -0.074 0.000 1.354 43 Q CA 0.653 56.424 55.803 -0.053 0.000 0.891 43 Q CB 0.292 28.993 28.738 -0.062 0.000 1.665 43 Q HN 0.016 nan 8.270 nan 0.000 0.563 44 K N 0.663 121.029 120.400 -0.056 0.000 2.950 44 K HA 0.291 4.611 4.320 -0.000 0.000 0.199 44 K C -0.288 176.284 176.600 -0.046 0.000 1.144 44 K CA -0.206 56.042 56.287 -0.064 0.000 0.983 44 K CB 1.249 33.710 32.500 -0.066 0.000 1.187 44 K HN 0.440 nan 8.250 nan 0.000 0.595 45 G N 0.491 109.262 108.800 -0.049 0.000 2.736 45 G HA2 0.422 4.382 3.960 -0.000 0.000 0.229 45 G HA3 0.422 4.382 3.960 -0.000 0.000 0.229 45 G C -0.377 174.490 174.900 -0.055 0.000 1.380 45 G CA -0.650 44.427 45.100 -0.039 0.000 1.040 45 G HN 0.313 nan 8.290 nan 0.000 0.568 46 R N -0.638 119.836 120.500 -0.044 0.000 2.580 46 R HA 0.530 4.870 4.340 -0.000 0.000 0.267 46 R C -0.440 175.800 176.300 -0.100 0.000 1.125 46 R CA -0.257 55.810 56.100 -0.055 0.000 1.188 46 R CB 0.787 31.075 30.300 -0.022 0.000 1.155 46 R HN 0.657 nan 8.270 nan 0.000 0.586 47 K N -0.380 119.938 120.400 -0.136 0.000 2.556 47 K HA 0.323 4.643 4.320 -0.000 0.000 0.274 47 K C -1.048 175.416 176.600 -0.226 0.000 0.966 47 K CA -0.896 55.206 56.287 -0.309 0.000 0.865 47 K CB 0.756 33.001 32.500 -0.426 0.000 1.444 47 K HN 0.353 nan 8.250 nan 0.000 0.433 48 F N 0.119 120.054 119.950 -0.026 0.000 2.410 48 F HA 0.614 5.141 4.527 0.000 0.000 0.334 48 F C -0.064 175.718 175.800 -0.029 0.000 1.134 48 F CA -1.102 56.883 58.000 -0.026 0.000 1.227 48 F CB 0.453 39.438 39.000 -0.024 0.000 1.194 48 F HN 0.195 nan 8.300 nan 0.000 0.571 49 V N 2.007 121.993 119.914 0.121 0.000 2.919 49 V HA 0.689 4.809 4.120 -0.000 0.000 0.316 49 V C -0.892 175.265 176.094 0.105 0.000 1.077 49 V CA -0.925 61.405 62.300 0.050 0.000 0.977 49 V CB 1.592 33.414 31.823 -0.001 0.000 1.039 49 V HN 0.843 nan 8.190 nan 0.000 0.441 50 L N 2.383 123.651 121.223 0.075 0.000 2.381 50 L HA 0.874 5.214 4.340 -0.000 0.000 0.268 50 L C 0.725 177.609 176.870 0.025 0.000 0.997 50 L CA 0.457 55.335 54.840 0.063 0.000 0.818 50 L CB 1.230 43.339 42.059 0.084 0.000 1.310 50 L HN 1.281 nan 8.230 nan 0.000 0.416 51 A N 3.253 126.079 122.820 0.011 0.000 4.488 51 A HA -0.373 3.947 4.320 -0.000 0.000 0.251 51 A C 1.756 179.336 177.584 -0.007 0.000 0.621 51 A CA 2.141 54.178 52.037 -0.001 0.000 1.120 51 A CB -1.630 17.370 19.000 -0.000 0.000 1.151 51 A HN 0.733 nan 8.150 nan 0.000 0.664 52 K N -0.330 120.066 120.400 -0.006 0.000 2.305 52 K HA 0.093 4.413 4.320 -0.000 0.000 0.199 52 K C -0.771 175.815 176.600 -0.024 0.000 1.047 52 K CA 1.040 57.316 56.287 -0.017 0.000 0.976 52 K CB -0.310 32.179 32.500 -0.019 0.000 0.765 52 K HN 0.656 nan 8.250 nan 0.000 0.474 53 P HA -0.094 nan 4.420 nan 0.000 0.226 53 P C 0.526 177.808 177.300 -0.031 0.000 1.161 53 P CA 0.886 63.972 63.100 -0.023 0.000 0.804 53 P CB 0.241 31.938 31.700 -0.006 0.000 0.829 54 E N 1.058 121.243 120.200 -0.025 0.000 2.130 54 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 54 E C 2.007 178.585 176.600 -0.036 0.000 0.998 54 E CA 1.503 57.885 56.400 -0.030 0.000 0.806 54 E CB -1.131 28.555 29.700 -0.024 0.000 0.738 54 E HN 0.123 nan 8.360 nan 0.000 0.459 55 A N 1.684 124.483 122.820 -0.035 0.000 1.858 55 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 55 A C 2.087 179.638 177.584 -0.055 0.000 1.190 55 A CA 1.758 53.771 52.037 -0.039 0.000 0.617 55 A CB -0.593 18.384 19.000 -0.038 0.000 0.827 55 A HN 0.208 nan 8.150 nan 0.000 0.443 56 E N -0.191 119.970 120.200 -0.065 0.000 2.065 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 56 E C 2.206 178.765 176.600 -0.068 0.000 1.016 56 E CA 1.699 58.050 56.400 -0.082 0.000 0.818 56 E CB -0.249 29.408 29.700 -0.072 0.000 0.749 56 E HN 0.551 nan 8.360 nan 0.000 0.453 57 R N -0.098 120.365 120.500 -0.062 0.000 2.127 57 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 57 R C 2.011 178.268 176.300 -0.072 0.000 1.134 57 R CA 1.334 57.389 56.100 -0.075 0.000 0.975 57 R CB -0.314 29.939 30.300 -0.078 0.000 0.865 57 R HN 0.309 nan 8.270 nan 0.000 0.447 58 I N -0.051 120.488 120.570 -0.052 0.000 3.059 58 I HA -0.088 4.082 4.170 -0.000 0.000 0.270 58 I C 1.171 177.278 176.117 -0.016 0.000 1.238 58 I CA 1.002 62.281 61.300 -0.035 0.000 1.478 58 I CB -0.500 37.486 38.000 -0.024 0.000 1.097 58 I HN 0.017 nan 8.210 nan 0.000 0.455 59 K N 1.122 121.509 120.400 -0.021 0.000 2.458 59 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 59 K C 0.599 177.223 176.600 0.040 0.000 1.024 59 K CA 0.122 56.418 56.287 0.016 0.000 1.108 59 K CB 0.268 32.761 32.500 -0.012 0.000 0.846 59 K HN 0.263 nan 8.250 nan 0.000 0.518 60 L N 1.499 122.727 121.223 0.009 0.000 2.999 60 L HA 0.220 4.560 4.340 -0.000 0.000 0.263 60 L C 0.694 177.583 176.870 0.032 0.000 1.320 60 L CA -0.164 54.692 54.840 0.026 0.000 0.913 60 L CB 0.218 42.276 42.059 -0.002 0.000 1.296 60 L HN 0.109 nan 8.230 nan 0.000 0.546 61 L N -0.347 120.908 121.223 0.054 0.000 1.938 61 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 61 L C 2.202 179.202 176.870 0.218 0.000 1.085 61 L CA 1.575 56.460 54.840 0.075 0.000 0.760 61 L CB -0.351 41.746 42.059 0.063 0.000 0.888 61 L HN 0.380 nan 8.230 nan 0.000 0.433 62 L N 0.052 121.383 121.223 0.181 0.000 1.971 62 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 62 L C -0.316 176.702 176.870 0.247 0.000 1.072 62 L CA 1.572 56.522 54.840 0.183 0.000 0.758 62 L CB -2.327 39.782 42.059 0.084 0.000 0.889 62 L HN 0.279 nan 8.230 nan 0.000 0.433 63 P HA -0.217 nan 4.420 nan 0.000 0.222 63 P C 0.249 177.692 177.300 0.239 0.000 1.142 63 P CA 0.971 64.159 63.100 0.147 0.000 0.788 63 P CB -0.089 31.672 31.700 0.102 0.000 0.767 64 Y N -0.593 119.714 120.300 0.012 0.000 2.560 64 Y HA -0.107 4.443 4.550 -0.000 0.000 0.281 64 Y C 1.414 177.320 175.900 0.010 0.000 0.910 64 Y CA 1.486 59.591 58.100 0.009 0.000 1.048 64 Y CB -1.827 36.637 38.460 0.007 0.000 0.874 64 Y HN 0.395 nan 8.280 nan 0.000 0.713 65 E N 0.000 120.305 120.200 0.176 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440