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 1kso_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARPLEQAVAA IVCTFQEYAG RCGDKYKLCQ AELKELLQKE LATWTPTEFR DATA SEQUENCE ECDYNKFMSV LDTNKDCEVD FVEYVRSLAC LCLYCHEYFK DCP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 1.707 122.215 120.500 0.014 0.000 2.491 3 R HA 0.317 4.651 4.340 -0.010 0.000 0.283 3 R C -1.821 174.489 176.300 0.017 0.000 1.072 3 R CA -1.298 54.810 56.100 0.013 0.000 1.048 3 R CB 0.450 30.757 30.300 0.012 0.000 0.983 3 R HN 0.418 nan 8.270 nan 0.000 0.450 4 P HA -0.217 nan 4.420 nan 0.000 0.215 4 P C 1.112 178.425 177.300 0.022 0.000 1.157 4 P CA 0.944 64.056 63.100 0.019 0.000 0.874 4 P CB 0.169 31.878 31.700 0.015 0.000 0.790 5 L N -0.124 121.109 121.223 0.017 0.000 2.093 5 L HA -0.128 4.206 4.340 -0.010 0.000 0.208 5 L C 2.053 178.938 176.870 0.025 0.000 1.085 5 L CA 1.833 56.684 54.840 0.018 0.000 0.755 5 L CB -1.085 40.980 42.059 0.010 0.000 0.904 5 L HN -0.052 nan 8.230 nan 0.000 0.435 6 E N -1.118 119.096 120.200 0.024 0.000 2.077 6 E HA -0.230 4.115 4.350 -0.010 0.000 0.193 6 E C 2.080 178.700 176.600 0.035 0.000 0.989 6 E CA 1.051 57.468 56.400 0.028 0.000 0.800 6 E CB -0.129 29.584 29.700 0.022 0.000 0.746 6 E HN 0.553 nan 8.360 nan 0.000 0.452 7 Q N 0.235 120.055 119.800 0.033 0.000 2.084 7 Q HA -0.117 4.218 4.340 -0.010 0.000 0.202 7 Q C 2.228 178.257 176.000 0.048 0.000 0.978 7 Q CA 1.332 57.158 55.803 0.039 0.000 0.844 7 Q CB -0.312 28.448 28.738 0.035 0.000 0.898 7 Q HN 0.247 nan 8.270 nan 0.000 0.426 8 A N 0.441 123.288 122.820 0.046 0.000 1.877 8 A HA -0.122 4.192 4.320 -0.010 0.000 0.216 8 A C 2.424 180.045 177.584 0.063 0.000 1.186 8 A CA 1.655 53.723 52.037 0.051 0.000 0.620 8 A CB -0.694 18.331 19.000 0.042 0.000 0.822 8 A HN 0.209 nan 8.150 nan 0.000 0.443 9 V N -0.127 119.824 119.914 0.062 0.000 2.427 9 V HA -0.187 3.927 4.120 -0.010 0.000 0.248 9 V C 2.979 179.140 176.094 0.112 0.000 1.051 9 V CA 1.717 64.070 62.300 0.087 0.000 1.048 9 V CB -1.219 30.649 31.823 0.075 0.000 0.666 9 V HN 0.601 nan 8.190 nan 0.000 0.456 10 A N 0.087 122.957 122.820 0.082 0.000 1.972 10 A HA -0.040 4.274 4.320 -0.010 0.000 0.219 10 A C 2.382 180.027 177.584 0.100 0.000 1.169 10 A CA 1.854 53.938 52.037 0.078 0.000 0.635 10 A CB -0.557 18.476 19.000 0.054 0.000 0.810 10 A HN 0.552 nan 8.150 nan 0.000 0.446 11 A N -0.192 122.688 122.820 0.101 0.000 1.929 11 A HA 0.038 4.352 4.320 -0.010 0.000 0.216 11 A C 2.050 179.732 177.584 0.164 0.000 1.176 11 A CA 1.223 53.327 52.037 0.111 0.000 0.628 11 A CB -0.485 18.568 19.000 0.088 0.000 0.816 11 A HN 0.472 nan 8.150 nan 0.000 0.444 12 I N -0.397 120.286 120.570 0.188 0.000 2.286 12 I HA -0.196 3.969 4.170 -0.010 0.000 0.248 12 I C 2.229 178.634 176.117 0.480 0.000 1.115 12 I CA 0.955 62.431 61.300 0.293 0.000 1.392 12 I CB -0.139 37.984 38.000 0.205 0.000 1.065 12 I HN 0.151 nan 8.210 nan 0.000 0.418 13 V N -0.026 120.107 119.914 0.365 0.000 2.379 13 V HA -0.303 3.811 4.120 -0.010 0.000 0.245 13 V C 2.590 178.834 176.094 0.251 0.000 1.044 13 V CA 1.674 64.152 62.300 0.296 0.000 1.036 13 V CB -0.441 31.420 31.823 0.063 0.000 0.664 13 V HN 0.654 nan 8.190 nan 0.000 0.453 14 C N 0.382 119.793 119.300 0.185 0.000 2.393 14 C HA -0.234 4.220 4.460 -0.010 0.000 0.276 14 C C 3.033 178.122 174.990 0.166 0.000 1.215 14 C CA 2.332 61.434 59.018 0.141 0.000 1.743 14 C CB -1.184 26.622 27.740 0.110 0.000 2.044 14 C HN 0.639 nan 8.230 nan 0.000 0.464 15 T N 0.276 114.956 114.554 0.209 0.000 2.684 15 T HA -0.168 4.177 4.350 -0.010 0.000 0.267 15 T C 1.440 176.242 174.700 0.169 0.000 1.036 15 T CA 1.915 64.143 62.100 0.213 0.000 1.148 15 T CB -0.640 68.357 68.868 0.215 0.000 0.863 15 T HN 0.636 nan 8.240 nan 0.000 0.436 16 F N 1.916 121.848 119.950 -0.029 0.000 2.065 16 F HA -0.221 4.300 4.527 -0.010 0.000 0.298 16 F C 2.718 178.490 175.800 -0.047 0.000 1.112 16 F CA 2.042 59.900 58.000 -0.238 0.000 1.212 16 F CB -0.527 38.389 39.000 -0.139 0.000 0.975 16 F HN 0.141 nan 8.300 nan 0.000 0.476 17 Q N 0.226 120.092 119.800 0.111 0.000 2.135 17 Q HA -0.291 4.043 4.340 -0.010 0.000 0.204 17 Q C 2.276 178.228 176.000 -0.079 0.000 0.981 17 Q CA 2.072 57.871 55.803 -0.006 0.000 0.856 17 Q CB -0.494 28.280 28.738 0.059 0.000 0.902 17 Q HN 0.701 nan 8.270 nan 0.000 0.425 18 E N -0.952 119.246 120.200 -0.004 0.000 2.058 18 E HA -0.225 4.119 4.350 -0.010 0.000 0.194 18 E C 1.516 178.042 176.600 -0.125 0.000 0.997 18 E CA 1.454 57.834 56.400 -0.034 0.000 0.801 18 E CB -0.133 29.595 29.700 0.046 0.000 0.746 18 E HN 0.526 nan 8.360 nan 0.000 0.450 19 Y N -0.210 119.953 120.300 -0.228 0.000 2.243 19 Y HA 0.062 4.607 4.550 -0.009 0.000 0.293 19 Y C 2.257 177.961 175.900 -0.327 0.000 1.124 19 Y CA 1.031 58.980 58.100 -0.251 0.000 1.159 19 Y CB -0.473 37.832 38.460 -0.257 0.000 1.008 19 Y HN 0.145 nan 8.280 nan 0.000 0.527 20 A N -0.292 122.304 122.820 -0.374 0.000 2.014 20 A HA -0.005 4.310 4.320 -0.010 0.000 0.218 20 A C 2.398 179.820 177.584 -0.270 0.000 1.163 20 A CA 1.468 53.238 52.037 -0.444 0.000 0.652 20 A CB -1.239 17.231 19.000 -0.885 0.000 0.808 20 A HN 0.437 nan 8.150 nan 0.000 0.449 21 G N -0.970 107.694 108.800 -0.227 0.000 2.920 21 G HA2 -0.020 3.934 3.960 -0.010 0.000 0.208 21 G HA3 -0.020 3.934 3.960 -0.010 0.000 0.208 21 G C 1.507 176.321 174.900 -0.143 0.000 1.159 21 G CA 0.341 45.338 45.100 -0.170 0.000 0.784 21 G HN 0.546 nan 8.290 nan 0.000 0.535 22 R N -0.405 120.005 120.500 -0.151 0.000 2.080 22 R HA -0.005 4.329 4.340 -0.010 0.000 0.236 22 R C 1.093 177.332 176.300 -0.103 0.000 1.137 22 R CA 1.516 57.537 56.100 -0.132 0.000 0.943 22 R CB -0.546 29.667 30.300 -0.144 0.000 0.846 22 R HN 0.583 nan 8.270 nan 0.000 0.431 23 C N -4.330 114.911 119.300 -0.097 0.000 3.312 23 C HA 0.758 5.212 4.460 -0.010 0.000 0.332 23 C C 0.551 175.499 174.990 -0.071 0.000 1.340 23 C CA -0.654 58.318 59.018 -0.076 0.000 1.265 23 C CB 1.128 28.831 27.740 -0.061 0.000 1.563 23 C HN 0.808 nan 8.230 nan 0.000 0.471 24 G N 1.022 109.789 108.800 -0.056 0.000 2.539 24 G HA2 -0.020 3.934 3.960 -0.010 0.000 0.256 24 G HA3 -0.020 3.934 3.960 -0.010 0.000 0.256 24 G C -0.557 174.312 174.900 -0.052 0.000 1.233 24 G CA 0.601 45.675 45.100 -0.043 0.000 0.936 24 G HN 1.473 nan 8.290 nan 0.000 0.571 25 D N 1.707 122.090 120.400 -0.029 0.000 2.363 25 D HA 0.175 4.809 4.640 -0.010 0.000 0.263 25 D C 1.892 178.149 176.300 -0.072 0.000 1.258 25 D CA 0.463 54.454 54.000 -0.016 0.000 0.907 25 D CB 0.631 41.462 40.800 0.052 0.000 1.107 25 D HN 0.654 nan 8.370 nan 0.000 0.495 26 K N 3.078 123.363 120.400 -0.192 0.000 2.442 26 K HA -0.177 4.138 4.320 -0.010 0.000 0.198 26 K C 0.375 176.806 176.600 -0.282 0.000 1.044 26 K CA 1.036 57.133 56.287 -0.317 0.000 0.948 26 K CB -0.093 32.128 32.500 -0.464 0.000 0.762 26 K HN 0.373 nan 8.250 nan 0.000 0.472 27 Y N 1.318 121.694 120.300 0.127 0.000 2.524 27 Y HA 0.363 4.907 4.550 -0.010 0.000 0.266 27 Y C -0.129 175.979 175.900 0.347 0.000 1.180 27 Y CA -0.400 57.859 58.100 0.266 0.000 1.244 27 Y CB 0.548 39.103 38.460 0.158 0.000 1.125 27 Y HN -0.054 nan 8.280 nan 0.000 0.524 28 K N 0.155 120.732 120.400 0.296 0.000 2.512 28 K HA 0.750 5.064 4.320 -0.010 0.000 0.263 28 K C -1.480 175.152 176.600 0.054 0.000 0.966 28 K CA -0.731 55.702 56.287 0.244 0.000 0.851 28 K CB 2.832 35.434 32.500 0.170 0.000 1.395 28 K HN -0.135 nan 8.250 nan 0.000 0.440 29 L N 0.656 121.927 121.223 0.079 0.000 2.376 29 L HA 0.582 4.917 4.340 -0.010 0.000 0.258 29 L C -0.509 176.387 176.870 0.043 0.000 1.013 29 L CA -1.159 53.681 54.840 -0.000 0.000 0.822 29 L CB 2.008 44.048 42.059 -0.032 0.000 1.388 29 L HN 0.858 nan 8.230 nan 0.000 0.413 30 C N -1.165 118.148 119.300 0.021 0.000 2.349 30 C HA 0.367 4.822 4.460 -0.010 0.000 0.361 30 C C 1.316 176.316 174.990 0.017 0.000 1.189 30 C CA -0.622 58.410 59.018 0.022 0.000 2.155 30 C CB 1.247 28.993 27.740 0.010 0.000 2.336 30 C HN 0.966 nan 8.230 nan 0.000 0.540 31 Q N 0.957 120.761 119.800 0.005 0.000 2.291 31 Q HA -0.115 4.219 4.340 -0.010 0.000 0.206 31 Q C 2.315 178.299 176.000 -0.026 0.000 0.976 31 Q CA 1.726 57.519 55.803 -0.016 0.000 0.875 31 Q CB -0.214 28.497 28.738 -0.045 0.000 0.927 31 Q HN 0.954 nan 8.270 nan 0.000 0.450 32 A N 1.494 124.305 122.820 -0.015 0.000 1.898 32 A HA -0.212 4.103 4.320 -0.010 0.000 0.216 32 A C 1.804 179.393 177.584 0.009 0.000 1.181 32 A CA 1.345 53.376 52.037 -0.010 0.000 0.620 32 A CB -0.279 18.718 19.000 -0.005 0.000 0.819 32 A HN 0.317 nan 8.150 nan 0.000 0.442 33 E N -0.789 119.424 120.200 0.021 0.000 2.208 33 E HA -0.126 4.219 4.350 -0.010 0.000 0.193 33 E C 1.869 178.478 176.600 0.015 0.000 0.988 33 E CA 0.889 57.323 56.400 0.056 0.000 0.828 33 E CB -0.176 29.561 29.700 0.063 0.000 0.763 33 E HN 0.496 nan 8.360 nan 0.000 0.478 34 L N 1.768 122.990 121.223 -0.002 0.000 2.056 34 L HA -0.156 4.178 4.340 -0.010 0.000 0.207 34 L C 2.171 179.034 176.870 -0.011 0.000 1.078 34 L CA 1.858 56.698 54.840 -0.000 0.000 0.749 34 L CB -0.268 41.820 42.059 0.048 0.000 0.901 34 L HN -0.120 nan 8.230 nan 0.000 0.433 35 K N -0.551 119.838 120.400 -0.018 0.000 2.097 35 K HA -0.243 4.071 4.320 -0.010 0.000 0.206 35 K C 2.125 178.731 176.600 0.010 0.000 1.049 35 K CA 1.633 57.910 56.287 -0.016 0.000 0.933 35 K CB -0.168 32.305 32.500 -0.044 0.000 0.717 35 K HN 0.547 nan 8.250 nan 0.000 0.442 36 E N 0.922 121.137 120.200 0.024 0.000 2.051 36 E HA -0.223 4.121 4.350 -0.010 0.000 0.192 36 E C 2.177 178.809 176.600 0.054 0.000 0.991 36 E CA 1.070 57.514 56.400 0.074 0.000 0.799 36 E CB -0.135 29.650 29.700 0.141 0.000 0.748 36 E HN 0.386 nan 8.360 nan 0.000 0.449 37 L N 0.755 121.907 121.223 -0.119 0.000 2.012 37 L HA -0.211 4.123 4.340 -0.010 0.000 0.210 37 L C 2.480 179.252 176.870 -0.162 0.000 1.073 37 L CA 1.220 55.785 54.840 -0.458 0.000 0.748 37 L CB -0.188 41.354 42.059 -0.862 0.000 0.891 37 L HN 0.247 nan 8.230 nan 0.000 0.431 38 L N -0.730 120.456 121.223 -0.061 0.000 2.046 38 L HA -0.237 4.097 4.340 -0.010 0.000 0.208 38 L C 2.660 179.555 176.870 0.043 0.000 1.077 38 L CA 1.369 56.212 54.840 0.005 0.000 0.747 38 L CB -0.589 41.519 42.059 0.083 0.000 0.896 38 L HN 0.404 nan 8.230 nan 0.000 0.432 39 Q N -0.287 119.551 119.800 0.063 0.000 2.230 39 Q HA -0.191 4.144 4.340 -0.010 0.000 0.202 39 Q C 2.108 178.159 176.000 0.086 0.000 0.963 39 Q CA 1.069 56.928 55.803 0.093 0.000 0.866 39 Q CB 0.100 28.891 28.738 0.088 0.000 0.931 39 Q HN 0.420 nan 8.270 nan 0.000 0.452 40 K N 0.405 120.852 120.400 0.079 0.000 2.168 40 K HA -0.062 4.252 4.320 -0.010 0.000 0.201 40 K C 1.585 178.235 176.600 0.082 0.000 1.049 40 K CA 0.624 56.969 56.287 0.098 0.000 0.974 40 K CB 0.474 33.065 32.500 0.151 0.000 0.792 40 K HN -0.047 nan 8.250 nan 0.000 0.463 41 E N 0.535 120.764 120.200 0.048 0.000 2.230 41 E HA -0.008 4.336 4.350 -0.010 0.000 0.192 41 E C 0.792 177.366 176.600 -0.044 0.000 0.987 41 E CA 0.655 57.066 56.400 0.018 0.000 0.841 41 E CB 0.419 30.112 29.700 -0.011 0.000 0.783 41 E HN 0.328 nan 8.360 nan 0.000 0.481 42 L N 0.348 121.530 121.223 -0.069 0.000 3.186 42 L HA 0.372 4.706 4.340 -0.010 0.000 0.292 42 L C 1.384 178.299 176.870 0.074 0.000 1.303 42 L CA -0.287 54.456 54.840 -0.161 0.000 0.940 42 L CB 0.518 42.331 42.059 -0.411 0.000 1.358 42 L HN -0.075 nan 8.230 nan 0.000 0.581 43 A N 0.266 123.151 122.820 0.109 0.000 1.948 43 A HA -0.226 4.088 4.320 -0.010 0.000 0.220 43 A C 2.250 179.948 177.584 0.190 0.000 1.177 43 A CA 2.581 54.704 52.037 0.144 0.000 0.636 43 A CB -0.523 18.543 19.000 0.111 0.000 0.815 43 A HN 0.542 nan 8.150 nan 0.000 0.449 44 T N -5.570 109.131 114.554 0.244 0.000 3.129 44 T HA 0.059 4.403 4.350 -0.010 0.000 0.251 44 T C 0.030 174.896 174.700 0.277 0.000 1.117 44 T CA -0.292 61.944 62.100 0.228 0.000 1.034 44 T CB -0.355 68.626 68.868 0.189 0.000 0.968 44 T HN 0.347 nan 8.240 nan 0.000 0.526 45 W N 3.942 125.268 121.300 0.043 0.000 2.356 45 W HA 0.502 5.156 4.660 -0.009 0.000 0.311 45 W C 0.489 177.000 176.519 -0.014 0.000 1.328 45 W CA -0.580 56.784 57.345 0.032 0.000 1.251 45 W CB 0.288 29.795 29.460 0.079 0.000 1.280 45 W HN 0.185 nan 8.180 nan 0.000 0.524 46 T N 2.011 116.563 114.554 -0.003 0.000 2.906 46 T HA 0.577 4.921 4.350 -0.010 0.000 0.295 46 T C -2.580 171.956 174.700 -0.274 0.000 1.061 46 T CA -2.651 59.335 62.100 -0.189 0.000 1.000 46 T CB 2.206 70.988 68.868 -0.144 0.000 1.103 46 T HN 0.094 nan 8.240 nan 0.000 0.486 47 P HA 0.143 nan 4.420 nan 0.000 0.267 47 P C 0.466 177.682 177.300 -0.140 0.000 1.200 47 P CA -0.014 62.911 63.100 -0.292 0.000 0.772 47 P CB 0.259 31.724 31.700 -0.392 0.000 0.855 48 T N -1.103 113.431 114.554 -0.033 0.000 2.788 48 T HA 0.111 4.456 4.350 -0.010 0.000 0.287 48 T C 1.298 175.970 174.700 -0.047 0.000 1.007 48 T CA -0.440 61.651 62.100 -0.016 0.000 1.005 48 T CB 0.401 69.313 68.868 0.074 0.000 1.012 48 T HN 0.386 nan 8.240 nan 0.000 0.530 49 E N 0.251 120.387 120.200 -0.108 0.000 2.136 49 E HA -0.198 4.146 4.350 -0.010 0.000 0.208 49 E C 0.662 176.931 176.600 -0.552 0.000 1.035 49 E CA 1.801 57.967 56.400 -0.391 0.000 0.838 49 E CB -0.392 28.954 29.700 -0.591 0.000 0.748 49 E HN 0.747 nan 8.360 nan 0.000 0.459 50 F N -1.074 118.884 119.950 0.014 0.000 2.684 50 F HA 0.275 4.795 4.527 -0.012 0.000 0.298 50 F C 1.108 176.934 175.800 0.043 0.000 1.120 50 F CA -0.180 57.835 58.000 0.024 0.000 1.332 50 F CB 0.665 39.679 39.000 0.024 0.000 0.986 50 F HN -0.231 nan 8.300 nan 0.000 0.524 51 R N 0.052 120.640 120.500 0.147 0.000 2.572 51 R HA 0.188 4.522 4.340 -0.010 0.000 0.370 51 R C 1.182 177.513 176.300 0.051 0.000 1.005 51 R CA 0.063 56.247 56.100 0.140 0.000 1.146 51 R CB -0.123 30.321 30.300 0.239 0.000 1.390 51 R HN 0.369 nan 8.270 nan 0.000 0.553 52 E N 0.107 120.316 120.200 0.015 0.000 2.051 52 E HA -0.175 4.170 4.350 -0.010 0.000 0.192 52 E C 1.466 178.095 176.600 0.047 0.000 0.991 52 E CA 1.610 58.018 56.400 0.013 0.000 0.799 52 E CB -0.024 29.663 29.700 -0.022 0.000 0.748 52 E HN 0.176 nan 8.360 nan 0.000 0.449 53 C N 1.321 120.635 119.300 0.023 0.000 2.432 53 C HA -0.131 4.323 4.460 -0.010 0.000 0.277 53 C C 2.264 177.238 174.990 -0.027 0.000 1.249 53 C CA 0.912 59.938 59.018 0.014 0.000 1.725 53 C CB -0.903 26.851 27.740 0.023 0.000 2.028 53 C HN 0.434 nan 8.230 nan 0.000 0.477 54 D N -0.658 119.700 120.400 -0.070 0.000 2.097 54 D HA -0.169 4.465 4.640 -0.010 0.000 0.195 54 D C 1.825 177.828 176.300 -0.494 0.000 0.989 54 D CA 1.348 55.219 54.000 -0.216 0.000 0.827 54 D CB -0.445 40.251 40.800 -0.173 0.000 0.966 54 D HN 0.641 nan 8.370 nan 0.000 0.456 55 Y N 1.681 121.580 120.300 -0.669 0.000 2.128 55 Y HA -0.256 4.288 4.550 -0.009 0.000 0.284 55 Y C 1.823 177.641 175.900 -0.138 0.000 1.154 55 Y CA 1.527 59.313 58.100 -0.524 0.000 1.149 55 Y CB -0.250 38.075 38.460 -0.224 0.000 0.976 55 Y HN -0.086 nan 8.280 nan 0.000 0.505 56 N N 0.620 119.334 118.700 0.023 0.000 2.069 56 N HA -0.184 4.550 4.740 -0.010 0.000 0.191 56 N C 1.697 177.161 175.510 -0.078 0.000 1.031 56 N CA 1.870 54.909 53.050 -0.018 0.000 0.852 56 N CB -0.382 38.132 38.487 0.045 0.000 1.018 56 N HN 0.459 nan 8.380 nan 0.000 0.423 57 K N 0.100 120.465 120.400 -0.058 0.000 2.026 57 K HA -0.116 4.198 4.320 -0.010 0.000 0.208 57 K C 1.967 178.544 176.600 -0.038 0.000 1.048 57 K CA 0.890 57.155 56.287 -0.038 0.000 0.929 57 K CB -0.374 32.120 32.500 -0.009 0.000 0.713 57 K HN 0.082 nan 8.250 nan 0.000 0.439 58 F N 1.802 121.638 119.950 -0.191 0.000 2.091 58 F HA -0.263 4.261 4.527 -0.005 0.000 0.299 58 F C 2.117 177.822 175.800 -0.159 0.000 1.103 58 F CA 1.543 59.462 58.000 -0.134 0.000 1.228 58 F CB -0.069 38.867 39.000 -0.107 0.000 0.984 58 F HN -0.050 nan 8.300 nan 0.000 0.477 59 M N -0.452 118.999 119.600 -0.248 0.000 2.175 59 M HA -0.134 4.340 4.480 -0.010 0.000 0.264 59 M C 2.323 178.483 176.300 -0.234 0.000 1.063 59 M CA 1.300 56.415 55.300 -0.308 0.000 1.119 59 M CB -1.502 30.913 32.600 -0.308 0.000 1.377 59 M HN 0.103 nan 8.290 nan 0.000 0.415 60 S N 0.334 115.932 115.700 -0.169 0.000 2.387 60 S HA -0.052 4.412 4.470 -0.010 0.000 0.226 60 S C 2.135 176.657 174.600 -0.129 0.000 1.026 60 S CA 0.847 58.977 58.200 -0.116 0.000 0.972 60 S CB -0.234 62.922 63.200 -0.073 0.000 0.814 60 S HN 0.257 nan 8.310 nan 0.000 0.477 61 V N 2.313 122.128 119.914 -0.164 0.000 2.407 61 V HA -0.140 3.975 4.120 -0.010 0.000 0.248 61 V C 2.120 178.102 176.094 -0.187 0.000 1.055 61 V CA 1.388 63.595 62.300 -0.155 0.000 1.049 61 V CB -0.731 30.999 31.823 -0.156 0.000 0.662 61 V HN 0.437 nan 8.190 nan 0.000 0.455 62 L N -0.262 120.792 121.223 -0.282 0.000 2.131 62 L HA -0.182 4.152 4.340 -0.010 0.000 0.210 62 L C 2.348 179.134 176.870 -0.140 0.000 1.092 62 L CA 1.495 56.189 54.840 -0.243 0.000 0.759 62 L CB -0.687 41.182 42.059 -0.316 0.000 0.903 62 L HN 0.392 nan 8.230 nan 0.000 0.435 63 D N -0.707 119.620 120.400 -0.122 0.000 2.103 63 D HA -0.125 4.509 4.640 -0.010 0.000 0.199 63 D C 2.129 178.392 176.300 -0.061 0.000 0.978 63 D CA 1.626 55.580 54.000 -0.077 0.000 0.829 63 D CB -0.200 40.561 40.800 -0.065 0.000 0.981 63 D HN 0.246 nan 8.370 nan 0.000 0.464 64 T N 1.155 115.670 114.554 -0.065 0.000 2.803 64 T HA -0.122 4.222 4.350 -0.010 0.000 0.269 64 T C 0.860 175.534 174.700 -0.043 0.000 1.052 64 T CA 0.999 63.070 62.100 -0.048 0.000 1.136 64 T CB -0.134 68.705 68.868 -0.047 0.000 0.864 64 T HN 0.082 nan 8.240 nan 0.000 0.467 65 N N 0.203 118.871 118.700 -0.054 0.000 2.467 65 N HA 0.265 4.999 4.740 -0.010 0.000 0.278 65 N C 0.910 176.396 175.510 -0.040 0.000 1.306 65 N CA -0.207 52.817 53.050 -0.042 0.000 0.905 65 N CB 0.474 38.934 38.487 -0.045 0.000 1.236 65 N HN 0.209 nan 8.380 nan 0.000 0.509 66 K N 0.290 120.667 120.400 -0.038 0.000 2.089 66 K HA -0.157 4.157 4.320 -0.010 0.000 0.210 66 K C 0.395 176.985 176.600 -0.017 0.000 1.048 66 K CA 1.233 57.502 56.287 -0.031 0.000 0.926 66 K CB 0.078 32.563 32.500 -0.025 0.000 0.714 66 K HN 0.347 nan 8.250 nan 0.000 0.448 67 D N -0.016 120.376 120.400 -0.013 0.000 2.349 67 D HA 0.006 4.640 4.640 -0.010 0.000 0.215 67 D C 0.380 176.681 176.300 0.001 0.000 1.016 67 D CA 0.258 54.255 54.000 -0.005 0.000 0.870 67 D CB 0.018 40.815 40.800 -0.004 0.000 0.917 67 D HN 0.147 nan 8.370 nan 0.000 0.524 68 C N 1.774 121.073 119.300 -0.001 0.000 2.657 68 C HA 0.191 4.645 4.460 -0.010 0.000 0.404 68 C C 0.987 175.988 174.990 0.019 0.000 1.291 68 C CA -0.550 58.472 59.018 0.007 0.000 2.218 68 C CB 0.593 28.334 27.740 0.001 0.000 2.687 68 C HN 0.214 nan 8.230 nan 0.000 0.634 69 E N 0.230 120.450 120.200 0.033 0.000 2.227 69 E HA 0.647 4.991 4.350 -0.010 0.000 0.268 69 E C -0.887 175.756 176.600 0.072 0.000 0.990 69 E CA -0.528 55.904 56.400 0.054 0.000 0.856 69 E CB 1.717 31.453 29.700 0.060 0.000 1.159 69 E HN 0.589 nan 8.360 nan 0.000 0.401 70 V N -1.085 118.895 119.914 0.109 0.000 2.841 70 V HA 0.426 4.540 4.120 -0.010 0.000 0.310 70 V C -0.835 175.388 176.094 0.214 0.000 1.090 70 V CA -1.085 61.297 62.300 0.137 0.000 0.930 70 V CB 1.709 33.617 31.823 0.142 0.000 1.014 70 V HN 0.723 nan 8.190 nan 0.000 0.425 71 D N 2.771 123.285 120.400 0.190 0.000 2.511 71 D HA 0.276 4.910 4.640 -0.010 0.000 0.276 71 D C 0.876 177.295 176.300 0.200 0.000 1.220 71 D CA -0.611 53.532 54.000 0.238 0.000 1.077 71 D CB 0.351 41.241 40.800 0.151 0.000 1.126 71 D HN 0.428 nan 8.370 nan 0.000 0.583 72 F N -0.006 119.845 119.950 -0.165 0.000 2.102 72 F HA -0.167 4.354 4.527 -0.010 0.000 0.298 72 F C 1.957 177.688 175.800 -0.115 0.000 1.105 72 F CA 1.346 59.048 58.000 -0.498 0.000 1.239 72 F CB -0.330 38.269 39.000 -0.668 0.000 0.991 72 F HN 0.102 nan 8.300 nan 0.000 0.474 73 V N 0.312 120.142 119.914 -0.140 0.000 2.407 73 V HA -0.259 3.855 4.120 -0.010 0.000 0.248 73 V C 2.526 178.509 176.094 -0.185 0.000 1.055 73 V CA 2.169 64.346 62.300 -0.205 0.000 1.049 73 V CB -0.672 31.118 31.823 -0.056 0.000 0.662 73 V HN 0.329 nan 8.190 nan 0.000 0.455 74 E N -0.458 119.704 120.200 -0.064 0.000 2.106 74 E HA -0.218 4.126 4.350 -0.010 0.000 0.192 74 E C 2.119 178.719 176.600 -0.001 0.000 0.984 74 E CA 1.453 57.847 56.400 -0.010 0.000 0.806 74 E CB -0.218 29.516 29.700 0.056 0.000 0.750 74 E HN 0.781 nan 8.360 nan 0.000 0.458 75 Y N 0.853 121.082 120.300 -0.118 0.000 2.145 75 Y HA -0.188 4.358 4.550 -0.007 0.000 0.286 75 Y C 2.091 177.867 175.900 -0.207 0.000 1.145 75 Y CA 1.437 59.484 58.100 -0.088 0.000 1.148 75 Y CB -0.523 37.954 38.460 0.028 0.000 0.981 75 Y HN -0.181 nan 8.280 nan 0.000 0.507 76 V N 1.766 121.229 119.914 -0.752 0.000 2.515 76 V HA -0.260 3.854 4.120 -0.010 0.000 0.250 76 V C 2.625 178.442 176.094 -0.463 0.000 1.058 76 V CA 2.137 63.950 62.300 -0.812 0.000 1.064 76 V CB -0.868 30.501 31.823 -0.756 0.000 0.675 76 V HN 0.421 nan 8.190 nan 0.000 0.461 77 R N 0.996 121.312 120.500 -0.308 0.000 2.081 77 R HA -0.194 4.140 4.340 -0.010 0.000 0.235 77 R C 2.619 178.814 176.300 -0.176 0.000 1.131 77 R CA 1.966 57.947 56.100 -0.199 0.000 0.960 77 R CB -0.368 29.865 30.300 -0.111 0.000 0.856 77 R HN 0.664 nan 8.270 nan 0.000 0.436 78 S N 0.503 116.137 115.700 -0.109 0.000 2.382 78 S HA -0.131 4.334 4.470 -0.010 0.000 0.228 78 S C 2.092 176.592 174.600 -0.167 0.000 1.027 78 S CA 1.156 59.367 58.200 0.018 0.000 0.991 78 S CB -0.461 62.870 63.200 0.219 0.000 0.823 78 S HN 0.388 nan 8.310 nan 0.000 0.469 79 L N 1.222 122.277 121.223 -0.280 0.000 2.093 79 L HA 0.009 4.343 4.340 -0.010 0.000 0.208 79 L C 3.241 179.951 176.870 -0.266 0.000 1.085 79 L CA 1.087 55.744 54.840 -0.304 0.000 0.755 79 L CB -0.916 40.896 42.059 -0.411 0.000 0.904 79 L HN 0.483 nan 8.230 nan 0.000 0.435 80 A N -0.622 122.028 122.820 -0.284 0.000 1.877 80 A HA -0.227 4.087 4.320 -0.010 0.000 0.216 80 A C 2.415 179.765 177.584 -0.391 0.000 1.186 80 A CA 1.856 53.721 52.037 -0.287 0.000 0.620 80 A CB -1.163 17.676 19.000 -0.268 0.000 0.822 80 A HN 0.522 nan 8.150 nan 0.000 0.443 81 C N -0.771 118.251 119.300 -0.463 0.000 2.425 81 C HA -0.055 4.399 4.460 -0.010 0.000 0.277 81 C C 2.603 177.039 174.990 -0.923 0.000 1.280 81 C CA 0.954 59.507 59.018 -0.775 0.000 1.744 81 C CB -1.496 25.766 27.740 -0.796 0.000 1.989 81 C HN 0.623 nan 8.230 nan 0.000 0.491 82 L N -0.274 120.657 121.223 -0.485 0.000 2.131 82 L HA -0.187 4.147 4.340 -0.010 0.000 0.210 82 L C 2.620 179.572 176.870 0.137 0.000 1.092 82 L CA 1.195 55.989 54.840 -0.077 0.000 0.759 82 L CB -0.582 41.513 42.059 0.060 0.000 0.903 82 L HN 0.481 nan 8.230 nan 0.000 0.435 83 C N -0.246 119.094 119.300 0.066 0.000 2.453 83 C HA -0.147 4.307 4.460 -0.010 0.000 0.277 83 C C 2.692 177.716 174.990 0.057 0.000 1.262 83 C CA 0.406 59.569 59.018 0.242 0.000 1.718 83 C CB -0.743 27.059 27.740 0.103 0.000 2.031 83 C HN 0.436 nan 8.230 nan 0.000 0.480 84 L N -0.461 120.544 121.223 -0.363 0.000 2.127 84 L HA -0.189 4.145 4.340 -0.010 0.000 0.211 84 L C 2.347 179.190 176.870 -0.046 0.000 1.089 84 L CA 1.700 56.303 54.840 -0.395 0.000 0.757 84 L CB -0.619 41.068 42.059 -0.621 0.000 0.899 84 L HN 0.391 nan 8.230 nan 0.000 0.434 85 Y N -1.889 118.446 120.300 0.058 0.000 2.397 85 Y HA -0.013 4.532 4.550 -0.008 0.000 0.292 85 Y C 2.290 178.245 175.900 0.092 0.000 1.115 85 Y CA -0.193 57.969 58.100 0.103 0.000 1.208 85 Y CB -0.694 37.869 38.460 0.171 0.000 1.046 85 Y HN 0.146 nan 8.280 nan 0.000 0.552 86 C N -1.987 117.474 119.300 0.268 0.000 3.228 86 C HA 0.229 4.684 4.460 -0.010 0.000 0.290 86 C C 0.532 175.485 174.990 -0.062 0.000 1.301 86 C CA -0.314 58.761 59.018 0.094 0.000 1.703 86 C CB -1.509 26.335 27.740 0.173 0.000 2.141 86 C HN 0.338 nan 8.230 nan 0.000 0.656 87 H N 1.161 120.233 119.070 0.004 0.000 2.488 87 H HA 0.213 4.754 4.556 -0.024 0.000 0.322 87 H C 1.235 176.602 175.328 0.065 0.000 1.078 87 H CA -0.134 55.889 56.048 -0.040 0.000 1.260 87 H CB 0.864 30.700 29.762 0.124 0.000 1.425 87 H HN 0.013 nan 8.280 nan 0.000 0.471 88 E N 3.643 123.830 120.200 -0.022 0.000 2.209 88 E HA -0.257 4.087 4.350 -0.010 0.000 0.196 88 E C 1.252 177.945 176.600 0.155 0.000 0.993 88 E CA 0.856 57.287 56.400 0.052 0.000 0.819 88 E CB -0.221 29.443 29.700 -0.060 0.000 0.745 88 E HN 0.745 nan 8.360 nan 0.000 0.477 89 Y N -0.001 120.423 120.300 0.207 0.000 2.256 89 Y HA -0.227 4.307 4.550 -0.028 0.000 0.288 89 Y C 1.397 177.061 175.900 -0.394 0.000 1.155 89 Y CA 1.401 59.387 58.100 -0.189 0.000 1.203 89 Y CB -0.201 37.946 38.460 -0.521 0.000 0.980 89 Y HN -0.067 nan 8.280 nan 0.000 0.530 90 F N -0.305 119.718 119.950 0.121 0.000 2.693 90 F HA 0.205 4.747 4.527 0.025 0.000 0.303 90 F C 1.960 177.768 175.800 0.013 0.000 1.097 90 F CA -0.134 57.873 58.000 0.012 0.000 1.330 90 F CB -0.366 38.672 39.000 0.063 0.000 1.067 90 F HN -0.132 nan 8.300 nan 0.000 0.565 91 K N 0.722 121.202 120.400 0.133 0.000 2.059 91 K HA -0.213 4.101 4.320 -0.010 0.000 0.212 91 K C 0.461 177.108 176.600 0.079 0.000 1.050 91 K CA 2.100 58.465 56.287 0.130 0.000 0.927 91 K CB -0.076 32.481 32.500 0.095 0.000 0.714 91 K HN 0.154 nan 8.250 nan 0.000 0.447 92 D N 0.088 120.481 120.400 -0.011 0.000 2.427 92 D HA 0.028 4.662 4.640 -0.010 0.000 0.224 92 D C -0.436 175.840 176.300 -0.040 0.000 1.157 92 D CA -0.067 53.893 54.000 -0.067 0.000 0.828 92 D CB -0.205 40.527 40.800 -0.114 0.000 0.974 92 D HN 0.157 nan 8.370 nan 0.000 0.498 93 C N 2.330 121.649 119.300 0.032 0.000 2.514 93 C HA 0.354 4.809 4.460 -0.010 0.000 0.392 93 C C -1.448 173.571 174.990 0.049 0.000 1.294 93 C CA -1.254 57.804 59.018 0.066 0.000 1.957 93 C CB -0.166 27.706 27.740 0.221 0.000 2.541 93 C HN 0.129 nan 8.230 nan 0.000 0.569 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.110 63.100 0.016 0.000 0.800 94 P CB 0.000 31.703 31.700 0.005 0.000 0.726