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 2d0v_1_E DATA FIRST_RESID 1 DATA SEQUENCE YDGTHcKAPG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ VESRKGEEER DATA SEQUENCE NANRAEHFKK TGKWVYDV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.840 175.900 -0.100 0.000 1.272 1 Y CA 0.000 57.995 58.100 -0.174 0.000 1.940 1 Y CB 0.000 38.313 38.460 -0.245 0.000 1.050 2 D N 2.704 122.957 120.400 -0.244 0.000 2.369 2 D HA 0.250 4.890 4.640 -0.000 0.000 0.211 2 D C 1.520 177.661 176.300 -0.265 0.000 1.077 2 D CA 0.646 54.494 54.000 -0.253 0.000 0.842 2 D CB 0.387 41.133 40.800 -0.089 0.000 0.947 2 D HN 1.318 nan 8.370 nan 0.000 0.509 3 G N 0.691 109.340 108.800 -0.252 0.000 2.176 3 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 3 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 3 G C 1.063 176.027 174.900 0.107 0.000 0.979 3 G CA 0.936 46.014 45.100 -0.037 0.000 0.641 3 G HN 0.608 nan 8.290 nan 0.000 0.530 4 T N -2.686 111.951 114.554 0.138 0.000 3.086 4 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 4 T C 0.595 175.333 174.700 0.063 0.000 1.074 4 T CA 0.609 62.767 62.100 0.096 0.000 0.988 4 T CB 0.143 69.034 68.868 0.038 0.000 0.988 4 T HN 0.432 nan 8.240 nan 0.000 0.530 5 H N 0.636 119.729 119.070 0.038 0.000 2.597 5 H HA 0.544 5.100 4.556 0.000 0.000 0.303 5 H C -0.610 174.738 175.328 0.033 0.000 1.057 5 H CA -1.095 54.969 56.048 0.026 0.000 1.261 5 H CB 0.284 30.054 29.762 0.013 0.000 1.397 5 H HN 0.285 nan 8.280 nan 0.000 0.461 6 c N 4.025 122.674 118.600 0.083 0.000 2.293 6 c HA 0.193 4.763 4.570 -0.000 0.000 0.323 6 c C 1.811 175.935 174.090 0.057 0.000 1.240 6 c CA -1.142 55.231 56.329 0.073 0.000 1.497 6 c CB 0.868 43.409 42.510 0.053 0.000 2.171 6 c HN 0.933 nan 8.230 nan 0.000 0.465 7 K N 1.533 121.972 120.400 0.064 0.000 2.360 7 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 7 K C 0.574 177.202 176.600 0.046 0.000 1.046 7 K CA 1.331 57.649 56.287 0.053 0.000 0.940 7 K CB 0.150 32.688 32.500 0.062 0.000 0.748 7 K HN 0.925 nan 8.250 nan 0.000 0.465 8 A N 0.359 123.208 122.820 0.048 0.000 2.567 8 A HA 0.434 4.754 4.320 -0.000 0.000 0.291 8 A C -2.926 174.681 177.584 0.038 0.000 1.048 8 A CA -1.229 50.831 52.037 0.039 0.000 0.661 8 A CB 0.977 20.001 19.000 0.039 0.000 1.288 8 A HN -0.064 nan 8.150 nan 0.000 0.424 9 P HA 0.385 nan 4.420 nan 0.000 0.267 9 P C 0.981 178.301 177.300 0.035 0.000 1.205 9 P CA 2.021 65.137 63.100 0.027 0.000 0.765 9 P CB 0.685 32.396 31.700 0.019 0.000 0.828 10 G N 2.452 111.277 108.800 0.040 0.000 2.162 10 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 10 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 10 G C 0.178 175.117 174.900 0.063 0.000 0.976 10 G CA 0.166 45.294 45.100 0.046 0.000 0.655 10 G HN 0.721 nan 8.290 nan 0.000 0.533 11 N N -0.891 117.855 118.700 0.077 0.000 2.707 11 N HA 0.431 5.171 4.740 -0.000 0.000 0.249 11 N C 0.484 176.071 175.510 0.129 0.000 1.299 11 N CA -0.324 52.787 53.050 0.102 0.000 0.769 11 N CB 0.110 38.647 38.487 0.083 0.000 1.236 11 N HN 0.099 nan 8.380 nan 0.000 0.524 12 c N 2.039 120.739 118.600 0.168 0.000 2.994 12 c HA 0.261 4.831 4.570 -0.000 0.000 0.284 12 c C 0.330 174.556 174.090 0.227 0.000 1.404 12 c CA -0.748 55.690 56.329 0.181 0.000 1.775 12 c CB -2.137 40.478 42.510 0.175 0.000 2.458 12 c HN 0.741 nan 8.230 nan 0.000 0.593 13 W N 3.036 124.353 121.300 0.028 0.000 2.266 13 W HA 0.429 5.089 4.660 -0.000 0.000 0.317 13 W C -0.067 176.290 176.519 -0.269 0.000 1.310 13 W CA 0.594 57.833 57.345 -0.177 0.000 1.207 13 W CB 0.362 29.718 29.460 -0.173 0.000 1.199 13 W HN 0.278 nan 8.180 nan 0.000 0.544 14 E N 7.239 126.300 120.200 -1.899 0.000 2.317 14 E HA 0.313 4.663 4.350 -0.000 0.000 0.270 14 E C -2.265 172.993 176.600 -2.236 0.000 0.885 14 E CA -2.232 53.241 56.400 -1.544 0.000 0.760 14 E CB 2.361 31.659 29.700 -0.671 0.000 1.227 14 E HN 0.157 nan 8.360 nan 0.000 0.434 15 P HA 0.070 nan 4.420 nan 0.000 0.272 15 P C -0.845 176.240 177.300 -0.359 0.000 1.230 15 P CA -0.155 62.506 63.100 -0.731 0.000 0.788 15 P CB 0.913 32.470 31.700 -0.239 0.000 0.949 16 K N 1.660 121.990 120.400 -0.116 0.000 2.087 16 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 16 K C -2.146 174.569 176.600 0.191 0.000 0.988 16 K CA -2.050 54.248 56.287 0.017 0.000 0.915 16 K CB -0.285 32.161 32.500 -0.089 0.000 1.043 16 K HN 0.317 nan 8.250 nan 0.000 0.457 17 P HA -0.058 nan 4.420 nan 0.000 0.258 17 P C 0.296 177.740 177.300 0.240 0.000 1.187 17 P CA 0.879 64.067 63.100 0.147 0.000 0.767 17 P CB 0.435 32.188 31.700 0.089 0.000 0.770 18 G N 3.033 111.922 108.800 0.149 0.000 2.981 18 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.199 18 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.199 18 G C -0.129 174.768 174.900 -0.004 0.000 1.586 18 G CA -0.656 44.443 45.100 -0.001 0.000 1.162 18 G HN 0.389 nan 8.290 nan 0.000 0.538 19 F N 4.800 124.802 119.950 0.087 0.000 2.496 19 F HA 0.486 5.013 4.527 0.000 0.000 0.344 19 F C -0.584 175.274 175.800 0.096 0.000 1.155 19 F CA -0.823 57.258 58.000 0.133 0.000 1.302 19 F CB 0.383 39.458 39.000 0.126 0.000 1.159 19 F HN 0.138 nan 8.300 nan 0.000 0.595 20 P HA 0.109 nan 4.420 nan 0.000 0.279 20 P C -0.139 177.313 177.300 0.252 0.000 1.276 20 P CA -0.280 62.946 63.100 0.211 0.000 0.801 20 P CB 1.183 32.996 31.700 0.189 0.000 1.127 21 E N -0.132 120.185 120.200 0.195 0.000 2.318 21 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 21 E C -0.261 176.517 176.600 0.297 0.000 0.998 21 E CA 1.174 57.727 56.400 0.255 0.000 0.859 21 E CB 0.033 29.814 29.700 0.134 0.000 0.812 21 E HN 0.296 nan 8.360 nan 0.000 0.492 22 K N -0.653 119.865 120.400 0.197 0.000 2.501 22 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 22 K C 0.172 176.846 176.600 0.124 0.000 0.934 22 K CA -0.110 56.254 56.287 0.128 0.000 0.797 22 K CB 1.856 34.407 32.500 0.084 0.000 1.270 22 K HN 0.016 nan 8.250 nan 0.000 0.431 23 I N -0.898 119.728 120.570 0.093 0.000 3.526 23 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 23 I C 0.759 176.912 176.117 0.061 0.000 1.229 23 I CA -0.335 61.034 61.300 0.114 0.000 1.408 23 I CB 0.436 38.509 38.000 0.122 0.000 1.127 23 I HN 0.441 nan 8.210 nan 0.000 0.439 24 A N 2.035 124.870 122.820 0.025 0.000 2.603 24 A HA 0.305 4.625 4.320 -0.000 0.000 0.235 24 A C 1.728 179.320 177.584 0.013 0.000 1.035 24 A CA 0.979 53.020 52.037 0.006 0.000 0.755 24 A CB -0.955 18.045 19.000 0.001 0.000 0.954 24 A HN 1.192 nan 8.150 nan 0.000 0.511 25 G N 1.379 110.178 108.800 -0.000 0.000 2.270 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 25 G C 0.870 175.761 174.900 -0.015 0.000 0.982 25 G CA 1.552 46.648 45.100 -0.007 0.000 0.628 25 G HN 2.268 nan 8.290 nan 0.000 0.544 26 S N -0.097 115.600 115.700 -0.005 0.000 2.652 26 S HA 0.517 4.987 4.470 -0.000 0.000 0.267 26 S C 1.425 175.967 174.600 -0.096 0.000 1.201 26 S CA 0.433 58.608 58.200 -0.042 0.000 0.996 26 S CB 0.939 64.147 63.200 0.013 0.000 1.054 26 S HN 0.861 nan 8.310 nan 0.000 0.561 27 K N -0.810 119.440 120.400 -0.249 0.000 2.555 27 K HA 0.014 4.334 4.320 -0.000 0.000 0.193 27 K C -0.017 176.430 176.600 -0.255 0.000 1.032 27 K CA 0.882 56.980 56.287 -0.314 0.000 1.004 27 K CB -0.428 31.799 32.500 -0.455 0.000 0.804 27 K HN 0.638 nan 8.250 nan 0.000 0.496 28 Y N 1.141 121.451 120.300 0.016 0.000 2.531 28 Y HA 0.193 4.743 4.550 0.000 0.000 0.249 28 Y C -0.072 175.823 175.900 -0.008 0.000 1.168 28 Y CA -1.833 56.284 58.100 0.028 0.000 1.226 28 Y CB 0.015 38.524 38.460 0.082 0.000 1.177 28 Y HN 0.110 nan 8.280 nan 0.000 0.527 29 D N 2.995 123.450 120.400 0.092 0.000 2.450 29 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 29 D C -1.333 174.936 176.300 -0.052 0.000 1.162 29 D CA -1.309 52.696 54.000 0.008 0.000 0.879 29 D CB 1.456 42.247 40.800 -0.015 0.000 1.163 29 D HN 0.121 nan 8.370 nan 0.000 0.472 30 P HA -0.057 nan 4.420 nan 0.000 0.229 30 P C -0.166 176.902 177.300 -0.386 0.000 1.160 30 P CA 0.200 63.086 63.100 -0.355 0.000 0.777 30 P CB 0.165 31.385 31.700 -0.800 0.000 0.814 31 K N 0.180 120.426 120.400 -0.257 0.000 3.451 31 K HA -0.178 4.142 4.320 -0.000 0.000 0.273 31 K C -0.463 176.113 176.600 -0.040 0.000 0.944 31 K CA 0.294 56.513 56.287 -0.112 0.000 0.734 31 K CB -2.112 30.363 32.500 -0.043 0.000 1.437 31 K HN 0.565 nan 8.250 nan 0.000 0.454 32 H N 0.085 119.158 119.070 0.006 0.000 2.652 32 H HA 0.086 4.642 4.556 -0.000 0.000 0.349 32 H C 0.233 175.562 175.328 0.002 0.000 1.099 32 H CA -0.845 55.205 56.048 0.003 0.000 1.417 32 H CB 0.830 30.591 29.762 -0.002 0.000 1.457 32 H HN 0.188 nan 8.280 nan 0.000 0.568 33 D N 3.447 123.933 120.400 0.144 0.000 2.313 33 D HA 0.106 4.746 4.640 -0.000 0.000 0.239 33 D C -1.833 174.496 176.300 0.048 0.000 1.142 33 D CA -2.562 51.480 54.000 0.071 0.000 0.847 33 D CB 1.413 42.242 40.800 0.048 0.000 1.082 33 D HN 0.235 nan 8.370 nan 0.000 0.480 34 P HA -0.129 nan 4.420 nan 0.000 0.219 34 P C 1.130 178.435 177.300 0.009 0.000 1.146 34 P CA 0.960 64.074 63.100 0.023 0.000 0.808 34 P CB 0.291 32.004 31.700 0.021 0.000 0.779 35 K N -0.233 120.173 120.400 0.009 0.000 2.057 35 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 35 K C 1.892 178.490 176.600 -0.005 0.000 1.049 35 K CA 1.220 57.509 56.287 0.003 0.000 0.931 35 K CB -0.262 32.241 32.500 0.005 0.000 0.714 35 K HN 0.187 nan 8.250 nan 0.000 0.440 36 E N 0.754 120.949 120.200 -0.007 0.000 2.046 36 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 36 E C 2.095 178.671 176.600 -0.040 0.000 0.982 36 E CA 0.643 57.028 56.400 -0.024 0.000 0.800 36 E CB -0.245 29.437 29.700 -0.030 0.000 0.756 36 E HN 0.093 nan 8.360 nan 0.000 0.449 37 L N 1.967 123.164 121.223 -0.043 0.000 2.081 37 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 37 L C 1.802 178.652 176.870 -0.034 0.000 1.080 37 L CA 1.476 56.284 54.840 -0.052 0.000 0.754 37 L CB -0.732 41.307 42.059 -0.032 0.000 0.893 37 L HN 0.111 nan 8.230 nan 0.000 0.433 38 N N -0.736 117.952 118.700 -0.020 0.000 2.398 38 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 38 N C 1.430 176.932 175.510 -0.014 0.000 1.122 38 N CA 0.196 53.237 53.050 -0.014 0.000 0.866 38 N CB 0.252 38.734 38.487 -0.007 0.000 0.970 38 N HN 0.475 nan 8.380 nan 0.000 0.462 39 K N 0.584 120.974 120.400 -0.017 0.000 2.148 39 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 39 K C 1.646 178.239 176.600 -0.012 0.000 1.050 39 K CA 0.683 56.962 56.287 -0.013 0.000 0.942 39 K CB 0.034 32.526 32.500 -0.014 0.000 0.724 39 K HN 0.290 nan 8.250 nan 0.000 0.446 40 Q N 0.875 120.665 119.800 -0.016 0.000 2.030 40 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 40 Q C 2.331 178.327 176.000 -0.008 0.000 0.986 40 Q CA 1.620 57.416 55.803 -0.012 0.000 0.843 40 Q CB -0.292 28.436 28.738 -0.017 0.000 0.904 40 Q HN 0.089 nan 8.270 nan 0.000 0.420 41 V N 1.331 121.240 119.914 -0.008 0.000 2.255 41 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 41 V C 2.217 178.309 176.094 -0.004 0.000 1.051 41 V CA 1.833 64.130 62.300 -0.005 0.000 1.018 41 V CB -0.577 31.242 31.823 -0.006 0.000 0.641 41 V HN 0.329 nan 8.190 nan 0.000 0.445 42 E N -0.013 120.184 120.200 -0.005 0.000 2.070 42 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 42 E C 2.520 179.118 176.600 -0.003 0.000 1.004 42 E CA 1.877 58.274 56.400 -0.004 0.000 0.805 42 E CB -0.657 29.040 29.700 -0.005 0.000 0.744 42 E HN 0.568 nan 8.360 nan 0.000 0.451 43 S N 0.009 115.707 115.700 -0.003 0.000 2.371 43 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 43 S C 2.001 176.603 174.600 0.002 0.000 1.029 43 S CA 1.276 59.476 58.200 -0.000 0.000 0.978 43 S CB 0.021 63.222 63.200 0.001 0.000 0.833 43 S HN 0.051 nan 8.310 nan 0.000 0.466 44 R N 1.710 122.212 120.500 0.003 0.000 2.096 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 44 R C 2.276 178.578 176.300 0.004 0.000 1.127 44 R CA 1.739 57.843 56.100 0.006 0.000 0.968 44 R CB -0.540 29.763 30.300 0.006 0.000 0.861 44 R HN 0.411 nan 8.270 nan 0.000 0.440 45 K N -0.924 119.476 120.400 0.000 0.000 2.044 45 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 45 K C 1.852 178.449 176.600 -0.006 0.000 1.049 45 K CA 1.797 58.083 56.287 -0.002 0.000 0.927 45 K CB -0.549 31.948 32.500 -0.004 0.000 0.713 45 K HN 0.397 nan 8.250 nan 0.000 0.443 46 G N 0.954 109.750 108.800 -0.007 0.000 2.433 46 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 46 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 46 G C 1.133 176.024 174.900 -0.016 0.000 1.186 46 G CA 0.927 46.019 45.100 -0.014 0.000 0.779 46 G HN 0.446 nan 8.290 nan 0.000 0.543 47 E N 0.699 120.896 120.200 -0.004 0.000 2.058 47 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 47 E C 2.374 178.977 176.600 0.006 0.000 0.997 47 E CA 1.211 57.613 56.400 0.002 0.000 0.801 47 E CB -0.202 29.511 29.700 0.022 0.000 0.746 47 E HN 0.568 nan 8.360 nan 0.000 0.450 48 E N 0.645 120.851 120.200 0.010 0.000 2.204 48 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 48 E C 2.111 178.713 176.600 0.004 0.000 0.989 48 E CA 0.516 56.925 56.400 0.016 0.000 0.824 48 E CB 0.006 29.716 29.700 0.017 0.000 0.756 48 E HN 0.250 nan 8.360 nan 0.000 0.477 49 E N 1.524 121.717 120.200 -0.011 0.000 2.046 49 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 49 E C 2.069 178.639 176.600 -0.049 0.000 0.982 49 E CA 0.744 57.129 56.400 -0.025 0.000 0.800 49 E CB 0.101 29.786 29.700 -0.026 0.000 0.756 49 E HN 0.171 nan 8.360 nan 0.000 0.449 50 R N 0.398 120.859 120.500 -0.064 0.000 2.105 50 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 50 R C 2.079 178.308 176.300 -0.119 0.000 1.135 50 R CA 1.448 57.477 56.100 -0.118 0.000 0.967 50 R CB -0.280 29.925 30.300 -0.158 0.000 0.861 50 R HN 0.198 nan 8.270 nan 0.000 0.442 51 N N 0.728 119.408 118.700 -0.034 0.000 2.244 51 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 51 N C 1.612 177.123 175.510 0.002 0.000 1.016 51 N CA 1.283 54.359 53.050 0.045 0.000 0.866 51 N CB -0.198 38.380 38.487 0.152 0.000 0.980 51 N HN 0.216 nan 8.380 nan 0.000 0.430 52 A N 1.240 124.053 122.820 -0.012 0.000 1.930 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 52 A C 2.056 179.600 177.584 -0.067 0.000 1.175 52 A CA 1.157 53.185 52.037 -0.014 0.000 0.627 52 A CB -0.731 18.269 19.000 0.000 0.000 0.815 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 N N -0.395 118.242 118.700 -0.106 0.000 2.000 53 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 53 N C 1.857 177.233 175.510 -0.223 0.000 1.057 53 N CA 1.796 54.763 53.050 -0.139 0.000 0.858 53 N CB -0.268 38.127 38.487 -0.154 0.000 1.057 53 N HN 0.423 nan 8.380 nan 0.000 0.423 54 R N 0.538 120.787 120.500 -0.420 0.000 2.190 54 R HA -0.255 4.085 4.340 -0.000 0.000 0.255 54 R C 2.257 178.046 176.300 -0.851 0.000 1.143 54 R CA 1.837 57.408 56.100 -0.883 0.000 0.965 54 R CB -0.573 28.914 30.300 -1.355 0.000 0.889 54 R HN 0.309 nan 8.270 nan 0.000 0.448 55 A N 0.595 123.138 122.820 -0.460 0.000 1.898 55 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 55 A C 1.974 179.600 177.584 0.070 0.000 1.181 55 A CA 1.405 53.436 52.037 -0.009 0.000 0.620 55 A CB -0.332 18.770 19.000 0.170 0.000 0.819 55 A HN 0.362 nan 8.150 nan 0.000 0.442 56 E N -1.391 118.809 120.200 0.001 0.000 2.051 56 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 56 E C 2.053 178.657 176.600 0.007 0.000 0.991 56 E CA 1.061 57.465 56.400 0.008 0.000 0.799 56 E CB -0.264 29.434 29.700 -0.003 0.000 0.748 56 E HN 0.759 nan 8.360 nan 0.000 0.449 57 H N -0.570 118.448 119.070 -0.086 0.000 2.457 57 H HA -0.114 4.442 4.556 -0.000 0.000 0.294 57 H C 1.838 177.181 175.328 0.025 0.000 1.064 57 H CA 1.141 57.149 56.048 -0.066 0.000 1.330 57 H CB -0.034 29.651 29.762 -0.128 0.000 1.395 57 H HN 0.227 nan 8.280 nan 0.000 0.541 58 F N 1.408 121.325 119.950 -0.055 0.000 2.163 58 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 58 F C 2.706 178.511 175.800 0.009 0.000 1.094 58 F CA 0.947 58.972 58.000 0.042 0.000 1.290 58 F CB -0.040 39.092 39.000 0.221 0.000 1.017 58 F HN -0.058 nan 8.300 nan 0.000 0.483 59 K N 0.996 121.354 120.400 -0.070 0.000 2.103 59 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 59 K C 1.828 178.313 176.600 -0.192 0.000 1.048 59 K CA 1.686 57.864 56.287 -0.181 0.000 0.930 59 K CB -0.106 32.358 32.500 -0.061 0.000 0.716 59 K HN 0.318 nan 8.250 nan 0.000 0.444 60 K N -0.681 119.613 120.400 -0.177 0.000 2.166 60 K HA -0.022 4.297 4.320 -0.000 0.000 0.201 60 K C 1.858 178.336 176.600 -0.203 0.000 1.052 60 K CA 1.552 57.729 56.287 -0.183 0.000 0.969 60 K CB 0.227 32.609 32.500 -0.196 0.000 0.761 60 K HN 0.293 nan 8.250 nan 0.000 0.459 61 T N -3.568 110.833 114.554 -0.255 0.000 3.040 61 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 61 T C 1.324 175.974 174.700 -0.084 0.000 1.058 61 T CA 0.275 62.264 62.100 -0.185 0.000 0.988 61 T CB 0.764 69.484 68.868 -0.246 0.000 0.993 61 T HN 0.262 nan 8.240 nan 0.000 0.519 62 G N 2.327 111.051 108.800 -0.128 0.000 2.148 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 62 G C -0.124 174.866 174.900 0.150 0.000 0.981 62 G CA 0.447 45.484 45.100 -0.105 0.000 0.670 62 G HN 1.023 nan 8.290 nan 0.000 0.528 63 K N -1.434 119.210 120.400 0.406 0.000 2.557 63 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 63 K C -0.813 176.190 176.600 0.671 0.000 0.933 63 K CA -1.400 55.231 56.287 0.573 0.000 0.820 63 K CB 1.429 34.112 32.500 0.306 0.000 1.330 63 K HN 0.153 nan 8.250 nan 0.000 0.432 64 W N 4.768 126.188 121.300 0.200 0.000 2.338 64 W HA 0.448 5.108 4.660 -0.000 0.000 0.307 64 W C -1.482 175.076 176.519 0.064 0.000 1.167 64 W CA -0.447 56.893 57.345 -0.008 0.000 1.208 64 W CB 1.373 30.582 29.460 -0.419 0.000 1.228 64 W HN 0.358 nan 8.180 nan 0.000 0.499 65 V N 8.116 127.991 119.914 -0.064 0.000 2.540 65 V HA 0.071 4.191 4.120 -0.000 0.000 0.302 65 V C 0.233 176.261 176.094 -0.111 0.000 1.035 65 V CA -0.579 61.709 62.300 -0.020 0.000 0.873 65 V CB 1.294 33.033 31.823 -0.140 0.000 0.992 65 V HN 0.670 nan 8.190 nan 0.000 0.428 66 Y N 2.140 122.431 120.300 -0.014 0.000 2.269 66 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 66 Y C 1.310 177.183 175.900 -0.045 0.000 1.120 66 Y CA 0.975 59.089 58.100 0.024 0.000 1.159 66 Y CB 0.109 38.644 38.460 0.126 0.000 1.024 66 Y HN 0.820 nan 8.280 nan 0.000 0.532 67 D N 0.761 121.189 120.400 0.047 0.000 4.807 67 D HA -0.194 4.446 4.640 -0.000 0.000 0.089 67 D C 0.210 176.435 176.300 -0.125 0.000 0.920 67 D CA 0.731 54.706 54.000 -0.042 0.000 0.535 67 D CB 0.477 41.236 40.800 -0.069 0.000 1.119 67 D HN 0.128 nan 8.370 nan 0.000 0.589 68 V N 0.000 119.872 119.914 -0.070 0.000 0.000 68 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 68 V CA 0.000 62.255 62.300 -0.076 0.000 0.000 68 V CB 0.000 31.803 31.823 -0.033 0.000 0.000 68 V HN 0.000 nan 8.190 nan 0.000 0.000