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 2rff_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXGKGKSAIE SQIRXLKLAK EIVEEVASSF PNLEEVYIFG SRARGDYLDT DATA SEQUENCE SDIDILFVFK GIKEXNVFDR XYXVSRFIRG NVDYIVLDEG EKDRVKDKVL DATA SEQUENCE FWKREKGFVL L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.815 3.960 -0.241 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 K N 1.502 121.869 120.400 -0.055 0.000 2.206 3 K HA 0.628 4.803 4.320 -0.241 0.000 0.264 3 K C 0.430 177.014 176.600 -0.026 0.000 0.967 3 K CA -0.220 56.025 56.287 -0.070 0.000 0.844 3 K CB 1.941 34.397 32.500 -0.073 0.000 1.099 3 K HN 0.187 nan 8.250 nan 0.000 0.441 4 G N 0.984 109.770 108.800 -0.023 0.000 2.557 4 G HA2 0.067 3.882 3.960 -0.241 0.000 0.292 4 G HA3 0.067 3.882 3.960 -0.241 0.000 0.292 4 G C 0.866 175.774 174.900 0.014 0.000 1.237 4 G CA -0.274 44.824 45.100 -0.004 0.000 0.978 4 G HN 0.631 nan 8.290 nan 0.000 0.498 5 K N -0.801 119.608 120.400 0.015 0.000 2.063 5 K HA -0.132 4.044 4.320 -0.241 0.000 0.208 5 K C 2.610 179.229 176.600 0.032 0.000 1.048 5 K CA 1.816 58.117 56.287 0.022 0.000 0.928 5 K CB -0.252 32.257 32.500 0.015 0.000 0.713 5 K HN 0.380 nan 8.250 nan 0.000 0.442 6 S N -0.366 115.352 115.700 0.030 0.000 2.368 6 S HA -0.073 4.253 4.470 -0.241 0.000 0.224 6 S C 1.914 176.553 174.600 0.065 0.000 1.029 6 S CA 1.101 59.324 58.200 0.037 0.000 0.988 6 S CB -0.251 62.965 63.200 0.028 0.000 0.838 6 S HN 0.465 nan 8.310 nan 0.000 0.462 7 A N 2.006 124.874 122.820 0.080 0.000 1.877 7 A HA 0.020 4.195 4.320 -0.241 0.000 0.216 7 A C 2.082 179.809 177.584 0.239 0.000 1.186 7 A CA 1.390 53.531 52.037 0.172 0.000 0.620 7 A CB -0.691 18.351 19.000 0.070 0.000 0.822 7 A HN 0.552 nan 8.150 nan 0.000 0.443 8 I N 0.061 120.719 120.570 0.148 0.000 2.179 8 I HA -0.226 3.800 4.170 -0.241 0.000 0.242 8 I C 2.452 178.616 176.117 0.079 0.000 1.088 8 I CA 1.848 63.224 61.300 0.128 0.000 1.357 8 I CB -1.423 36.625 38.000 0.081 0.000 1.051 8 I HN 0.582 nan 8.210 nan 0.000 0.409 9 E N 1.155 121.389 120.200 0.057 0.000 2.085 9 E HA -0.255 3.950 4.350 -0.241 0.000 0.194 9 E C 2.323 178.936 176.600 0.021 0.000 0.994 9 E CA 2.230 58.649 56.400 0.032 0.000 0.801 9 E CB 0.111 29.827 29.700 0.026 0.000 0.743 9 E HN 0.544 nan 8.360 nan 0.000 0.453 10 S N -0.076 115.644 115.700 0.034 0.000 2.383 10 S HA -0.223 4.102 4.470 -0.241 0.000 0.227 10 S C 2.052 176.619 174.600 -0.056 0.000 1.026 10 S CA 1.265 59.468 58.200 0.003 0.000 0.981 10 S CB -0.210 63.008 63.200 0.030 0.000 0.818 10 S HN 0.198 nan 8.310 nan 0.000 0.472 11 Q N 1.442 121.204 119.800 -0.064 0.000 2.050 11 Q HA 0.068 4.263 4.340 -0.241 0.000 0.202 11 Q C 1.937 177.886 176.000 -0.085 0.000 0.980 11 Q CA 1.881 57.581 55.803 -0.172 0.000 0.840 11 Q CB -0.624 28.031 28.738 -0.137 0.000 0.898 11 Q HN 0.733 nan 8.270 nan 0.000 0.424 12 I N 0.038 120.592 120.570 -0.027 0.000 2.142 12 I HA -0.239 3.786 4.170 -0.241 0.000 0.240 12 I C 1.858 177.963 176.117 -0.019 0.000 1.078 12 I CA 0.845 62.138 61.300 -0.011 0.000 1.343 12 I CB -0.322 37.679 38.000 0.003 0.000 1.046 12 I HN 0.186 nan 8.210 nan 0.000 0.405 16 K N 0.691 121.105 120.400 0.023 0.000 2.057 16 K HA -0.142 4.034 4.320 -0.241 0.000 0.207 16 K C 1.850 178.450 176.600 0.001 0.000 1.049 16 K CA 1.764 58.051 56.287 -0.001 0.000 0.931 16 K CB -0.040 32.448 32.500 -0.019 0.000 0.714 16 K HN 0.070 nan 8.250 nan 0.000 0.440 17 L N 1.146 122.365 121.223 -0.006 0.000 2.017 17 L HA -0.115 4.081 4.340 -0.241 0.000 0.208 17 L C 2.187 179.065 176.870 0.013 0.000 1.073 17 L CA 1.860 56.699 54.840 -0.002 0.000 0.745 17 L CB -0.770 41.280 42.059 -0.014 0.000 0.894 17 L HN 0.127 nan 8.230 nan 0.000 0.432 18 A N -0.486 122.322 122.820 -0.020 0.000 1.908 18 A HA -0.292 3.884 4.320 -0.241 0.000 0.218 18 A C 2.464 180.168 177.584 0.200 0.000 1.181 18 A CA 2.088 54.093 52.037 -0.054 0.000 0.627 18 A CB -0.682 18.073 19.000 -0.408 0.000 0.818 18 A HN 0.538 nan 8.150 nan 0.000 0.445 19 K N -0.182 120.393 120.400 0.292 0.000 2.032 19 K HA -0.217 3.958 4.320 -0.241 0.000 0.209 19 K C 1.950 178.561 176.600 0.019 0.000 1.048 19 K CA 1.824 58.164 56.287 0.089 0.000 0.927 19 K CB -0.227 32.083 32.500 -0.316 0.000 0.712 19 K HN 0.641 nan 8.250 nan 0.000 0.441 20 E N 0.415 120.622 120.200 0.012 0.000 2.058 20 E HA -0.210 3.995 4.350 -0.241 0.000 0.194 20 E C 2.112 178.759 176.600 0.077 0.000 0.997 20 E CA 1.600 58.016 56.400 0.027 0.000 0.801 20 E CB -0.162 29.553 29.700 0.025 0.000 0.746 20 E HN 0.374 nan 8.360 nan 0.000 0.450 21 I N 0.654 121.286 120.570 0.103 0.000 2.179 21 I HA -0.256 3.770 4.170 -0.241 0.000 0.242 21 I C 2.375 178.554 176.117 0.102 0.000 1.088 21 I CA 0.824 62.204 61.300 0.133 0.000 1.357 21 I CB -0.209 37.890 38.000 0.166 0.000 1.051 21 I HN -0.007 nan 8.210 nan 0.000 0.409 22 V N 0.642 120.644 119.914 0.148 0.000 2.343 22 V HA -0.264 3.711 4.120 -0.241 0.000 0.247 22 V C 2.331 178.362 176.094 -0.105 0.000 1.051 22 V CA 1.811 64.137 62.300 0.044 0.000 1.036 22 V CB -0.685 31.235 31.823 0.161 0.000 0.654 22 V HN 0.431 nan 8.190 nan 0.000 0.451 23 E N -0.049 120.200 120.200 0.082 0.000 2.085 23 E HA -0.269 3.937 4.350 -0.241 0.000 0.194 23 E C 2.248 178.827 176.600 -0.035 0.000 0.994 23 E CA 1.716 58.151 56.400 0.057 0.000 0.801 23 E CB -0.124 29.638 29.700 0.102 0.000 0.743 23 E HN 0.709 nan 8.360 nan 0.000 0.453 24 E N 0.166 120.349 120.200 -0.029 0.000 2.046 24 E HA -0.139 4.067 4.350 -0.241 0.000 0.190 24 E C 2.275 178.699 176.600 -0.294 0.000 0.982 24 E CA 1.122 57.507 56.400 -0.026 0.000 0.800 24 E CB 0.043 29.856 29.700 0.190 0.000 0.756 24 E HN 0.056 nan 8.360 nan 0.000 0.449 25 V N 1.643 121.230 119.914 -0.545 0.000 2.295 25 V HA -0.284 3.692 4.120 -0.241 0.000 0.246 25 V C 2.372 178.318 176.094 -0.246 0.000 1.049 25 V CA 1.915 63.841 62.300 -0.624 0.000 1.024 25 V CB -0.803 30.667 31.823 -0.588 0.000 0.648 25 V HN 0.320 nan 8.190 nan 0.000 0.447 26 A N -0.719 121.901 122.820 -0.333 0.000 1.972 26 A HA -0.222 3.954 4.320 -0.241 0.000 0.219 26 A C 2.522 180.048 177.584 -0.096 0.000 1.169 26 A CA 2.123 53.968 52.037 -0.321 0.000 0.635 26 A CB -0.666 17.948 19.000 -0.645 0.000 0.810 26 A HN 0.486 nan 8.150 nan 0.000 0.446 27 S N -0.816 114.828 115.700 -0.093 0.000 2.453 27 S HA -0.046 4.279 4.470 -0.241 0.000 0.231 27 S C 1.945 176.494 174.600 -0.086 0.000 1.005 27 S CA 1.522 59.696 58.200 -0.044 0.000 0.949 27 S CB -0.256 62.932 63.200 -0.018 0.000 0.774 27 S HN 0.546 nan 8.310 nan 0.000 0.510 28 S N -0.004 115.594 115.700 -0.170 0.000 2.470 28 S HA 0.342 4.667 4.470 -0.241 0.000 0.222 28 S C -0.327 173.847 174.600 -0.710 0.000 1.024 28 S CA 0.105 58.057 58.200 -0.413 0.000 0.931 28 S CB 0.036 62.961 63.200 -0.458 0.000 0.791 28 S HN 0.496 nan 8.310 nan 0.000 0.513 29 F N 0.968 120.934 119.950 0.026 0.000 2.610 29 F HA 0.408 4.787 4.527 -0.247 0.000 0.355 29 F C -2.293 173.570 175.800 0.104 0.000 1.140 29 F CA -2.281 55.784 58.000 0.109 0.000 1.037 29 F CB 1.493 40.652 39.000 0.265 0.000 1.287 29 F HN -0.122 nan 8.300 nan 0.000 0.457 30 P HA -0.176 nan 4.420 nan 0.000 0.219 30 P C 1.143 178.567 177.300 0.207 0.000 1.146 30 P CA 1.272 64.474 63.100 0.169 0.000 0.808 30 P CB 0.178 31.948 31.700 0.117 0.000 0.779 31 N N -0.550 118.318 118.700 0.281 0.000 2.461 31 N HA -0.045 4.550 4.740 -0.241 0.000 0.188 31 N C 0.419 176.104 175.510 0.291 0.000 1.134 31 N CA 0.067 53.287 53.050 0.283 0.000 0.878 31 N CB -0.842 37.818 38.487 0.288 0.000 0.972 31 N HN 0.137 nan 8.380 nan 0.000 0.456 32 L N 1.370 122.721 121.223 0.213 0.000 2.477 32 L HA 0.069 4.264 4.340 -0.241 0.000 0.272 32 L C 1.228 178.182 176.870 0.139 0.000 1.157 32 L CA 0.342 55.075 54.840 -0.178 0.000 0.889 32 L CB 0.851 42.710 42.059 -0.333 0.000 1.158 32 L HN 0.045 nan 8.230 nan 0.000 0.473 33 E N 3.216 123.484 120.200 0.113 0.000 2.306 33 E HA 0.221 4.426 4.350 -0.241 0.000 0.201 33 E C -0.497 176.188 176.600 0.141 0.000 0.874 33 E CA 0.618 57.102 56.400 0.139 0.000 0.972 33 E CB 0.430 30.172 29.700 0.071 0.000 0.957 33 E HN 0.746 nan 8.360 nan 0.000 0.492 34 E N -0.701 119.612 120.200 0.190 0.000 2.390 34 E HA 0.542 4.747 4.350 -0.241 0.000 0.277 34 E C -1.627 175.078 176.600 0.174 0.000 0.939 34 E CA -0.928 55.548 56.400 0.126 0.000 0.769 34 E CB 2.912 32.613 29.700 0.002 0.000 1.251 34 E HN -0.125 nan 8.360 nan 0.000 0.450 35 V N 2.137 122.122 119.914 0.119 0.000 2.709 35 V HA 0.460 4.435 4.120 -0.241 0.000 0.308 35 V C -1.445 174.614 176.094 -0.059 0.000 1.062 35 V CA -0.805 61.531 62.300 0.061 0.000 0.901 35 V CB 1.122 32.984 31.823 0.065 0.000 1.003 35 V HN 0.574 nan 8.190 nan 0.000 0.425 36 Y N 3.300 123.641 120.300 0.068 0.000 2.524 36 Y HA 0.636 5.040 4.550 -0.242 0.000 0.344 36 Y C -0.017 175.895 175.900 0.020 0.000 1.012 36 Y CA -1.204 56.955 58.100 0.098 0.000 1.068 36 Y CB 1.709 40.225 38.460 0.093 0.000 1.249 36 Y HN 0.329 nan 8.280 nan 0.000 0.468 37 I N 4.140 124.805 120.570 0.157 0.000 2.331 37 I HA 0.233 4.258 4.170 -0.241 0.000 0.292 37 I C -0.239 175.981 176.117 0.172 0.000 0.998 37 I CA -0.863 60.435 61.300 -0.003 0.000 1.267 37 I CB -0.243 37.674 38.000 -0.139 0.000 1.386 37 I HN 0.541 nan 8.210 nan 0.000 0.476 38 F N 3.227 123.163 119.950 -0.023 0.000 2.712 38 F HA 0.953 5.334 4.527 -0.243 0.000 0.367 38 F C 0.616 176.405 175.800 -0.018 0.000 1.132 38 F CA -0.468 57.526 58.000 -0.010 0.000 1.066 38 F CB 0.581 39.569 39.000 -0.019 0.000 1.416 38 F HN 0.758 nan 8.300 nan 0.000 0.515 39 G N 0.711 109.576 108.800 0.109 0.000 2.642 39 G HA2 -0.182 3.633 3.960 -0.241 0.000 0.231 39 G HA3 -0.182 3.633 3.960 -0.241 0.000 0.231 39 G C 0.635 175.534 174.900 -0.001 0.000 1.338 39 G CA 0.559 45.646 45.100 -0.022 0.000 0.883 39 G HN 1.802 nan 8.290 nan 0.000 0.570 40 S N -0.395 115.302 115.700 -0.004 0.000 2.399 40 S HA -0.090 4.236 4.470 -0.241 0.000 0.231 40 S C 2.070 176.751 174.600 0.135 0.000 1.022 40 S CA 1.779 60.025 58.200 0.077 0.000 0.983 40 S CB -0.191 63.068 63.200 0.099 0.000 0.803 40 S HN 0.773 nan 8.310 nan 0.000 0.480 41 R N 0.990 121.479 120.500 -0.018 0.000 2.235 41 R HA 0.226 4.422 4.340 -0.241 0.000 0.213 41 R C 2.466 178.738 176.300 -0.046 0.000 1.059 41 R CA 0.905 56.910 56.100 -0.160 0.000 0.997 41 R CB -0.429 29.648 30.300 -0.371 0.000 0.884 41 R HN 0.602 nan 8.270 nan 0.000 0.462 42 A N 1.004 123.826 122.820 0.004 0.000 1.911 42 A HA -0.033 4.142 4.320 -0.241 0.000 0.212 42 A C 1.973 179.614 177.584 0.095 0.000 1.189 42 A CA 0.518 52.591 52.037 0.059 0.000 0.639 42 A CB -0.030 19.021 19.000 0.084 0.000 0.839 42 A HN 0.136 nan 8.150 nan 0.000 0.449 43 R N -1.519 119.041 120.500 0.101 0.000 2.073 43 R HA 0.147 4.343 4.340 -0.241 0.000 0.229 43 R C 1.546 177.909 176.300 0.105 0.000 1.120 43 R CA 0.982 57.138 56.100 0.094 0.000 0.967 43 R CB -0.117 30.230 30.300 0.078 0.000 0.862 43 R HN 0.680 nan 8.270 nan 0.000 0.436 44 G N 1.313 110.212 108.800 0.165 0.000 2.255 44 G HA2 -0.195 3.620 3.960 -0.241 0.000 0.196 44 G HA3 -0.195 3.620 3.960 -0.241 0.000 0.196 44 G C 0.126 175.029 174.900 0.005 0.000 0.998 44 G CA 0.155 45.339 45.100 0.141 0.000 0.656 44 G HN 0.466 nan 8.290 nan 0.000 0.490 45 D N 0.945 121.371 120.400 0.043 0.000 2.676 45 D HA 0.277 4.772 4.640 -0.241 0.000 0.239 45 D C 0.641 176.946 176.300 0.009 0.000 1.213 45 D CA -0.377 53.612 54.000 -0.018 0.000 0.835 45 D CB -0.942 39.862 40.800 0.007 0.000 1.009 45 D HN 0.646 nan 8.370 nan 0.000 0.479 46 Y N -1.148 119.146 120.300 -0.011 0.000 2.354 46 Y HA 0.613 5.019 4.550 -0.240 0.000 0.322 46 Y C -0.307 175.585 175.900 -0.013 0.000 1.253 46 Y CA -1.443 56.647 58.100 -0.017 0.000 1.272 46 Y CB 0.776 39.221 38.460 -0.025 0.000 1.255 46 Y HN -0.209 nan 8.280 nan 0.000 0.500 47 L N 1.534 122.863 121.223 0.177 0.000 2.331 47 L HA 0.272 4.467 4.340 -0.241 0.000 0.268 47 L C 0.874 177.873 176.870 0.216 0.000 1.015 47 L CA -0.872 54.029 54.840 0.102 0.000 0.807 47 L CB 1.352 43.444 42.059 0.056 0.000 1.293 47 L HN 0.872 nan 8.230 nan 0.000 0.451 48 D N -1.417 119.062 120.400 0.133 0.000 2.218 48 D HA -0.186 4.310 4.640 -0.241 0.000 0.204 48 D C 1.380 177.725 176.300 0.075 0.000 0.976 48 D CA 1.719 55.792 54.000 0.122 0.000 0.853 48 D CB -0.526 40.318 40.800 0.073 0.000 0.939 48 D HN 0.688 nan 8.370 nan 0.000 0.481 49 T N -3.201 111.387 114.554 0.058 0.000 3.129 49 T HA 0.147 4.352 4.350 -0.241 0.000 0.251 49 T C 0.842 175.557 174.700 0.024 0.000 1.117 49 T CA -0.462 61.657 62.100 0.032 0.000 1.034 49 T CB -0.282 68.600 68.868 0.024 0.000 0.968 49 T HN -0.059 nan 8.240 nan 0.000 0.526 50 S N 2.699 118.425 115.700 0.043 0.000 2.568 50 S HA 0.188 4.514 4.470 -0.241 0.000 0.282 50 S C 0.192 174.773 174.600 -0.031 0.000 1.338 50 S CA -0.572 57.640 58.200 0.019 0.000 1.045 50 S CB 0.289 63.526 63.200 0.062 0.000 0.873 50 S HN 0.440 nan 8.310 nan 0.000 0.516 51 D N 0.996 121.367 120.400 -0.048 0.000 2.352 51 D HA 0.207 4.702 4.640 -0.241 0.000 0.238 51 D C 0.083 176.302 176.300 -0.135 0.000 1.286 51 D CA -0.034 53.919 54.000 -0.078 0.000 0.923 51 D CB 0.424 41.176 40.800 -0.081 0.000 1.146 51 D HN 0.395 nan 8.370 nan 0.000 0.471 52 I N 0.205 120.679 120.570 -0.159 0.000 2.474 52 I HA 0.147 4.172 4.170 -0.241 0.000 0.294 52 I C -1.140 174.807 176.117 -0.284 0.000 1.005 52 I CA -0.689 60.469 61.300 -0.236 0.000 1.113 52 I CB 1.209 39.066 38.000 -0.239 0.000 1.289 52 I HN 0.036 nan 8.210 nan 0.000 0.436 53 D N 8.740 128.863 120.400 -0.461 0.000 2.303 53 D HA 0.462 4.958 4.640 -0.241 0.000 0.236 53 D C -0.507 175.422 176.300 -0.619 0.000 1.068 53 D CA 0.089 53.636 54.000 -0.755 0.000 0.830 53 D CB 2.177 42.025 40.800 -1.586 0.000 1.109 53 D HN 0.348 nan 8.370 nan 0.000 0.496 54 I N 2.360 122.795 120.570 -0.224 0.000 2.389 54 I HA 0.201 4.226 4.170 -0.241 0.000 0.288 54 I C -0.578 175.618 176.117 0.131 0.000 0.999 54 I CA -1.067 60.141 61.300 -0.153 0.000 1.129 54 I CB 1.942 39.714 38.000 -0.381 0.000 1.288 54 I HN 0.049 nan 8.210 nan 0.000 0.444 55 L N 7.767 129.093 121.223 0.171 0.000 2.265 55 L HA 0.530 4.725 4.340 -0.241 0.000 0.289 55 L C -1.252 175.615 176.870 -0.005 0.000 1.033 55 L CA 0.180 55.125 54.840 0.175 0.000 0.814 55 L CB 0.325 42.471 42.059 0.146 0.000 1.203 55 L HN 0.226 nan 8.230 nan 0.000 0.423 56 F N 4.817 124.880 119.950 0.189 0.000 2.410 56 F HA 0.546 4.933 4.527 -0.234 0.000 0.349 56 F C 0.138 175.971 175.800 0.056 0.000 1.117 56 F CA -0.576 57.447 58.000 0.039 0.000 1.104 56 F CB 1.548 40.566 39.000 0.029 0.000 1.122 56 F HN 0.119 nan 8.300 nan 0.000 0.483 57 V N 4.952 124.929 119.914 0.106 0.000 2.376 57 V HA 0.395 4.370 4.120 -0.241 0.000 0.287 57 V C -0.609 175.484 176.094 -0.000 0.000 1.015 57 V CA -0.861 61.525 62.300 0.143 0.000 0.834 57 V CB 0.829 32.777 31.823 0.209 0.000 1.001 57 V HN 0.474 nan 8.190 nan 0.000 0.428 58 F N 2.631 122.647 119.950 0.111 0.000 2.492 58 F HA 0.569 4.959 4.527 -0.228 0.000 0.327 58 F C 0.665 176.505 175.800 0.067 0.000 1.079 58 F CA -0.897 57.148 58.000 0.076 0.000 0.967 58 F CB 1.677 40.681 39.000 0.006 0.000 1.169 58 F HN 0.256 nan 8.300 nan 0.000 0.472 59 K N 0.669 121.227 120.400 0.265 0.000 2.218 59 K HA 0.456 4.631 4.320 -0.241 0.000 0.276 59 K C 0.665 177.356 176.600 0.152 0.000 1.022 59 K CA 0.173 56.561 56.287 0.169 0.000 0.946 59 K CB 0.935 33.512 32.500 0.128 0.000 1.000 59 K HN 0.922 nan 8.250 nan 0.000 0.468 60 G N 2.208 111.069 108.800 0.102 0.000 2.198 60 G HA2 -0.234 3.581 3.960 -0.241 0.000 0.260 60 G HA3 -0.234 3.581 3.960 -0.241 0.000 0.260 60 G C 0.349 175.278 174.900 0.048 0.000 1.025 60 G CA 0.628 45.770 45.100 0.071 0.000 0.769 60 G HN 0.770 nan 8.290 nan 0.000 0.507 61 I N -3.353 117.244 120.570 0.045 0.000 3.936 61 I HA 0.463 4.488 4.170 -0.241 0.000 0.330 61 I C 1.705 177.823 176.117 0.001 0.000 1.509 61 I CA 0.473 61.771 61.300 -0.004 0.000 1.126 61 I CB 0.400 38.358 38.000 -0.070 0.000 1.115 61 I HN 0.014 nan 8.210 nan 0.000 0.424 62 K N 1.519 121.929 120.400 0.017 0.000 2.127 62 K HA -0.094 4.081 4.320 -0.241 0.000 0.208 62 K C 0.831 177.432 176.600 0.001 0.000 1.047 62 K CA 1.824 58.118 56.287 0.011 0.000 0.927 62 K CB -0.583 31.927 32.500 0.016 0.000 0.716 62 K HN 0.772 nan 8.250 nan 0.000 0.450 66 V N 0.241 119.985 119.914 -0.284 0.000 2.469 66 V HA -0.106 3.869 4.120 -0.241 0.000 0.251 66 V C 1.212 177.062 176.094 -0.407 0.000 1.064 66 V CA 1.880 63.936 62.300 -0.407 0.000 1.066 66 V CB -0.950 30.521 31.823 -0.587 0.000 0.667 66 V HN 0.562 nan 8.190 nan 0.000 0.461 67 F N 0.177 120.138 119.950 0.018 0.000 2.187 67 F HA -0.012 4.378 4.527 -0.228 0.000 0.295 67 F C 2.349 178.173 175.800 0.040 0.000 1.091 67 F CA 1.441 59.457 58.000 0.027 0.000 1.308 67 F CB -0.946 38.051 39.000 -0.005 0.000 1.030 67 F HN 0.169 nan 8.300 nan 0.000 0.487 68 D N 0.309 120.802 120.400 0.155 0.000 2.117 68 D HA -0.086 4.410 4.640 -0.241 0.000 0.197 68 D C 1.326 177.658 176.300 0.054 0.000 0.987 68 D CA 0.812 54.868 54.000 0.093 0.000 0.829 68 D CB -0.224 40.600 40.800 0.040 0.000 0.961 68 D HN 0.184 nan 8.370 nan 0.000 0.460 74 S N 2.761 118.369 115.700 -0.154 0.000 2.378 74 S HA -0.338 3.987 4.470 -0.241 0.000 0.229 74 S C 2.119 176.657 174.600 -0.102 0.000 1.052 74 S CA 3.174 61.318 58.200 -0.093 0.000 1.084 74 S CB -0.474 62.724 63.200 -0.003 0.000 0.950 74 S HN 0.959 nan 8.310 nan 0.000 0.440 75 R N -0.757 119.619 120.500 -0.208 0.000 2.237 75 R HA 0.018 4.213 4.340 -0.241 0.000 0.219 75 R C 1.472 177.565 176.300 -0.346 0.000 1.080 75 R CA 1.571 57.482 56.100 -0.314 0.000 0.995 75 R CB -0.688 29.335 30.300 -0.462 0.000 0.875 75 R HN 0.491 nan 8.270 nan 0.000 0.462 76 F N 1.042 120.925 119.950 -0.112 0.000 2.743 76 F HA 0.258 4.638 4.527 -0.244 0.000 0.297 76 F C 0.687 176.455 175.800 -0.052 0.000 1.131 76 F CA -0.344 57.611 58.000 -0.076 0.000 1.426 76 F CB 0.230 39.179 39.000 -0.086 0.000 1.116 76 F HN -0.095 nan 8.300 nan 0.000 0.583 77 I N 3.511 124.131 120.570 0.084 0.000 2.441 77 I HA 0.247 4.273 4.170 -0.241 0.000 0.287 77 I C 0.270 176.429 176.117 0.071 0.000 1.049 77 I CA -0.113 61.235 61.300 0.080 0.000 1.381 77 I CB 0.353 38.389 38.000 0.060 0.000 1.409 77 I HN 0.199 nan 8.210 nan 0.000 0.523 78 R N 4.410 124.955 120.500 0.075 0.000 2.734 78 R HA 0.723 4.918 4.340 -0.241 0.000 0.271 78 R C -0.172 176.156 176.300 0.047 0.000 1.021 78 R CA -0.123 56.008 56.100 0.052 0.000 0.893 78 R CB 0.754 31.076 30.300 0.036 0.000 1.244 78 R HN 0.786 nan 8.270 nan 0.000 0.464 79 G N 1.165 109.985 108.800 0.033 0.000 2.693 79 G HA2 -0.322 3.493 3.960 -0.241 0.000 0.226 79 G HA3 -0.322 3.493 3.960 -0.241 0.000 0.226 79 G C -0.837 174.077 174.900 0.023 0.000 1.354 79 G CA 0.091 45.204 45.100 0.021 0.000 0.873 79 G HN 0.805 nan 8.290 nan 0.000 0.562 80 N N 0.115 118.819 118.700 0.006 0.000 3.124 80 N HA 0.458 5.053 4.740 -0.241 0.000 0.284 80 N C -0.441 175.062 175.510 -0.012 0.000 1.209 80 N CA 0.197 53.247 53.050 -0.001 0.000 1.149 80 N CB 0.107 38.587 38.487 -0.012 0.000 1.434 80 N HN 0.713 nan 8.380 nan 0.000 0.529 81 V N 1.172 121.096 119.914 0.018 0.000 2.709 81 V HA 0.423 4.399 4.120 -0.241 0.000 0.308 81 V C -0.453 175.691 176.094 0.085 0.000 1.062 81 V CA -0.917 61.400 62.300 0.028 0.000 0.901 81 V CB 2.140 34.001 31.823 0.064 0.000 1.003 81 V HN 0.313 nan 8.190 nan 0.000 0.425 82 D N 1.767 122.199 120.400 0.055 0.000 2.477 82 D HA 0.706 5.201 4.640 -0.241 0.000 0.234 82 D C -1.371 175.048 176.300 0.198 0.000 1.048 82 D CA -0.125 53.935 54.000 0.100 0.000 0.959 82 D CB 2.469 43.264 40.800 -0.009 0.000 1.408 82 D HN 0.524 nan 8.370 nan 0.000 0.496 83 Y N -0.894 119.511 120.300 0.176 0.000 2.670 83 Y HA 0.724 5.125 4.550 -0.249 0.000 0.334 83 Y C -1.557 174.549 175.900 0.343 0.000 1.185 83 Y CA -1.067 57.216 58.100 0.305 0.000 1.053 83 Y CB 0.989 39.694 38.460 0.409 0.000 1.298 83 Y HN 0.243 nan 8.280 nan 0.000 0.459 84 I N 1.929 122.798 120.570 0.497 0.000 2.686 84 I HA 0.571 4.596 4.170 -0.241 0.000 0.295 84 I C -1.347 175.050 176.117 0.467 0.000 1.114 84 I CA -1.348 60.118 61.300 0.276 0.000 1.038 84 I CB 2.504 40.508 38.000 0.006 0.000 1.238 84 I HN 0.511 nan 8.210 nan 0.000 0.420 85 V N 6.449 126.583 119.914 0.365 0.000 2.448 85 V HA 0.561 4.536 4.120 -0.241 0.000 0.295 85 V C -0.281 175.940 176.094 0.212 0.000 1.025 85 V CA -0.405 62.121 62.300 0.377 0.000 0.859 85 V CB 1.786 33.786 31.823 0.294 0.000 0.988 85 V HN 0.445 nan 8.190 nan 0.000 0.431 86 L N 2.776 124.141 121.223 0.237 0.000 2.371 86 L HA 0.598 4.794 4.340 -0.241 0.000 0.262 86 L C -0.640 176.341 176.870 0.185 0.000 1.006 86 L CA -0.768 54.154 54.840 0.138 0.000 0.818 86 L CB 2.569 44.664 42.059 0.060 0.000 1.354 86 L HN 0.559 nan 8.230 nan 0.000 0.415 87 D N 0.066 120.536 120.400 0.116 0.000 2.344 87 D HA 0.019 4.515 4.640 -0.241 0.000 0.244 87 D C 1.004 177.365 176.300 0.102 0.000 1.134 87 D CA -0.087 53.985 54.000 0.120 0.000 0.930 87 D CB 1.127 41.968 40.800 0.068 0.000 1.175 87 D HN 0.429 nan 8.370 nan 0.000 0.437 88 E N 1.729 121.994 120.200 0.109 0.000 2.147 88 E HA -0.161 4.045 4.350 -0.241 0.000 0.199 88 E C 1.832 178.464 176.600 0.052 0.000 1.005 88 E CA 1.268 57.720 56.400 0.086 0.000 0.810 88 E CB -0.387 29.362 29.700 0.082 0.000 0.736 88 E HN 0.681 nan 8.360 nan 0.000 0.460 89 G N 0.213 109.037 108.800 0.041 0.000 2.679 89 G HA2 -0.170 3.646 3.960 -0.241 0.000 0.212 89 G HA3 -0.170 3.646 3.960 -0.241 0.000 0.212 89 G C 1.106 176.009 174.900 0.005 0.000 1.137 89 G CA 0.161 45.273 45.100 0.021 0.000 0.787 89 G HN 0.257 nan 8.290 nan 0.000 0.534 90 E N -0.165 120.038 120.200 0.005 0.000 2.526 90 E HA 0.050 4.256 4.350 -0.241 0.000 0.208 90 E C 2.039 178.611 176.600 -0.045 0.000 0.997 90 E CA -0.109 56.281 56.400 -0.018 0.000 0.961 90 E CB 0.308 30.001 29.700 -0.011 0.000 1.030 90 E HN 0.542 nan 8.360 nan 0.000 0.483 91 K N 1.604 121.978 120.400 -0.043 0.000 2.281 91 K HA -0.189 3.987 4.320 -0.241 0.000 0.203 91 K C 1.212 177.710 176.600 -0.170 0.000 1.046 91 K CA 1.724 57.947 56.287 -0.108 0.000 0.938 91 K CB -0.176 32.272 32.500 -0.087 0.000 0.737 91 K HN 0.039 nan 8.250 nan 0.000 0.458 92 D N 1.533 121.863 120.400 -0.117 0.000 2.351 92 D HA -0.173 4.323 4.640 -0.241 0.000 0.216 92 D C 1.481 177.712 176.300 -0.115 0.000 0.968 92 D CA 0.706 54.638 54.000 -0.113 0.000 0.899 92 D CB -0.245 40.513 40.800 -0.070 0.000 0.907 92 D HN 0.349 nan 8.370 nan 0.000 0.514 93 R N 0.011 120.440 120.500 -0.118 0.000 2.193 93 R HA 0.048 4.244 4.340 -0.241 0.000 0.229 93 R C 0.305 176.511 176.300 -0.156 0.000 1.110 93 R CA 0.443 56.472 56.100 -0.117 0.000 0.988 93 R CB 0.168 30.403 30.300 -0.107 0.000 0.871 93 R HN 0.096 nan 8.270 nan 0.000 0.458 94 V N 2.043 121.828 119.914 -0.214 0.000 2.328 94 V HA 0.100 4.075 4.120 -0.241 0.000 0.278 94 V C 0.431 176.406 176.094 -0.198 0.000 1.021 94 V CA -0.385 61.755 62.300 -0.266 0.000 0.838 94 V CB 1.597 33.158 31.823 -0.436 0.000 0.999 94 V HN 0.060 nan 8.190 nan 0.000 0.447 95 K N 1.723 122.051 120.400 -0.121 0.000 2.063 95 K HA 0.114 4.290 4.320 -0.241 0.000 0.204 95 K C 0.416 176.990 176.600 -0.043 0.000 1.039 95 K CA 0.802 57.042 56.287 -0.077 0.000 0.957 95 K CB 0.125 32.598 32.500 -0.044 0.000 0.764 95 K HN 0.554 nan 8.250 nan 0.000 0.447 96 D N 3.117 123.517 120.400 0.001 0.000 2.563 96 D HA 0.067 4.563 4.640 -0.241 0.000 0.222 96 D C -0.089 176.259 176.300 0.080 0.000 1.145 96 D CA 0.097 54.121 54.000 0.040 0.000 1.001 96 D CB 0.236 41.067 40.800 0.052 0.000 1.049 96 D HN 0.231 nan 8.370 nan 0.000 0.515 97 K N -1.612 118.829 120.400 0.069 0.000 2.395 97 K HA 0.706 4.882 4.320 -0.241 0.000 0.247 97 K C -0.977 175.751 176.600 0.214 0.000 0.973 97 K CA -0.985 55.386 56.287 0.141 0.000 0.828 97 K CB 2.082 34.613 32.500 0.051 0.000 1.272 97 K HN -0.177 nan 8.250 nan 0.000 0.439 98 V N 2.350 122.439 119.914 0.291 0.000 2.448 98 V HA 0.209 4.185 4.120 -0.241 0.000 0.295 98 V C -0.635 175.654 176.094 0.326 0.000 1.025 98 V CA -1.052 61.411 62.300 0.270 0.000 0.859 98 V CB 1.420 33.353 31.823 0.183 0.000 0.988 98 V HN 0.699 nan 8.190 nan 0.000 0.431 99 L N 4.291 125.634 121.223 0.199 0.000 2.477 99 L HA 0.194 4.389 4.340 -0.241 0.000 0.272 99 L C 0.323 177.215 176.870 0.036 0.000 1.157 99 L CA 0.836 55.593 54.840 -0.139 0.000 0.889 99 L CB 0.166 42.114 42.059 -0.186 0.000 1.158 99 L HN 0.671 nan 8.230 nan 0.000 0.473 100 F N 5.212 125.073 119.950 -0.149 0.000 2.514 100 F HA 0.298 4.680 4.527 -0.241 0.000 0.281 100 F C -0.094 175.771 175.800 0.108 0.000 1.060 100 F CA -0.168 57.851 58.000 0.031 0.000 1.397 100 F CB 0.245 39.282 39.000 0.063 0.000 1.129 100 F HN 0.499 nan 8.300 nan 0.000 0.620 101 W N 1.620 122.778 121.300 -0.237 0.000 3.296 101 W HA 0.449 4.966 4.660 -0.239 0.000 0.314 101 W C -1.825 174.469 176.519 -0.376 0.000 1.238 101 W CA -1.121 55.946 57.345 -0.462 0.000 1.193 101 W CB 0.918 29.976 29.460 -0.670 0.000 1.383 101 W HN -0.255 nan 8.180 nan 0.000 0.545 102 K N 3.936 123.627 120.400 -1.182 0.000 2.525 102 K HA 0.321 4.497 4.320 -0.241 0.000 0.254 102 K C 0.695 176.244 176.600 -1.753 0.000 0.934 102 K CA -0.693 54.916 56.287 -1.130 0.000 0.802 102 K CB 1.900 34.052 32.500 -0.580 0.000 1.295 102 K HN 0.520 nan 8.250 nan 0.000 0.433 103 R N 1.854 121.465 120.500 -1.483 0.000 2.113 103 R HA -0.180 4.015 4.340 -0.241 0.000 0.244 103 R C 0.544 176.493 176.300 -0.584 0.000 1.142 103 R CA 2.453 57.979 56.100 -0.956 0.000 0.953 103 R CB -0.052 30.060 30.300 -0.314 0.000 0.860 103 R HN 0.691 nan 8.270 nan 0.000 0.438 104 E N -0.537 119.396 120.200 -0.445 0.000 2.502 104 E HA 0.008 4.213 4.350 -0.241 0.000 0.194 104 E C 0.974 177.395 176.600 -0.300 0.000 1.062 104 E CA 0.755 56.983 56.400 -0.288 0.000 0.867 104 E CB 0.333 29.914 29.700 -0.198 0.000 0.888 104 E HN 0.374 nan 8.360 nan 0.000 0.510 105 K N -0.852 119.287 120.400 -0.435 0.000 2.412 105 K HA 0.262 4.437 4.320 -0.241 0.000 0.202 105 K C 0.921 177.280 176.600 -0.400 0.000 1.102 105 K CA 0.317 56.385 56.287 -0.365 0.000 1.027 105 K CB 1.191 33.480 32.500 -0.352 0.000 0.931 105 K HN 0.158 nan 8.250 nan 0.000 0.557 106 G N 2.058 110.486 108.800 -0.619 0.000 2.569 106 G HA2 -0.314 3.502 3.960 -0.241 0.000 0.259 106 G HA3 -0.314 3.502 3.960 -0.241 0.000 0.259 106 G C -0.394 174.129 174.900 -0.629 0.000 1.263 106 G CA -0.390 44.386 45.100 -0.540 0.000 0.928 106 G HN 0.121 nan 8.290 nan 0.000 0.572 107 F N -0.020 119.878 119.950 -0.087 0.000 2.429 107 F HA 0.476 4.858 4.527 -0.242 0.000 0.348 107 F C 1.179 176.855 175.800 -0.207 0.000 1.109 107 F CA -0.344 57.563 58.000 -0.154 0.000 1.232 107 F CB 1.376 40.256 39.000 -0.200 0.000 1.157 107 F HN 0.280 nan 8.300 nan 0.000 0.564 108 V N 5.045 124.916 119.914 -0.071 0.000 2.461 108 V HA 0.065 4.040 4.120 -0.241 0.000 0.275 108 V C 0.777 176.855 176.094 -0.027 0.000 1.047 108 V CA -0.619 61.643 62.300 -0.063 0.000 0.955 108 V CB 1.104 32.888 31.823 -0.065 0.000 0.988 108 V HN 0.749 nan 8.190 nan 0.000 0.471 109 L N 3.334 124.549 121.223 -0.013 0.000 4.813 109 L HA -0.228 3.967 4.340 -0.241 0.000 0.434 109 L C -0.048 176.816 176.870 -0.011 0.000 1.106 109 L CA 1.287 56.125 54.840 -0.003 0.000 0.991 109 L CB -1.667 40.402 42.059 0.016 0.000 2.005 109 L HN 0.592 nan 8.230 nan 0.000 0.817 110 L N 0.000 121.211 121.223 -0.021 0.000 2.949 110 L HA 0.000 4.195 4.340 -0.241 0.000 0.249 110 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 110 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502