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 1baw_1_C DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 2 T N 1.541 116.001 114.554 -0.157 0.000 2.906 2 T HA 0.472 4.824 4.350 0.003 0.000 0.302 2 T C -1.286 173.288 174.700 -0.211 0.000 1.002 2 T CA -0.537 61.511 62.100 -0.086 0.000 0.988 2 T CB 0.022 68.841 68.868 -0.082 0.000 0.972 2 T HN 0.178 nan 8.240 nan 0.000 0.447 3 F N 2.123 121.989 119.950 -0.140 0.000 2.405 3 F HA 0.413 4.941 4.527 0.002 0.000 0.355 3 F C 1.212 176.886 175.800 -0.211 0.000 1.121 3 F CA -0.718 57.185 58.000 -0.162 0.000 1.112 3 F CB 1.087 39.974 39.000 -0.189 0.000 1.126 3 F HN 0.297 nan 8.300 nan 0.000 0.481 4 T N 3.855 118.389 114.554 -0.034 0.000 2.767 4 T HA 0.518 4.870 4.350 0.003 0.000 0.288 4 T C -0.380 174.276 174.700 -0.073 0.000 0.963 4 T CA -0.490 61.564 62.100 -0.076 0.000 1.019 4 T CB 1.009 69.849 68.868 -0.047 0.000 0.923 4 T HN 0.244 nan 8.240 nan 0.000 0.468 5 V N 4.922 124.748 119.914 -0.147 0.000 2.409 5 V HA 0.365 4.486 4.120 0.003 0.000 0.291 5 V C 0.082 176.239 176.094 0.106 0.000 1.020 5 V CA -0.991 61.270 62.300 -0.066 0.000 0.848 5 V CB 1.548 33.204 31.823 -0.279 0.000 0.990 5 V HN 0.741 nan 8.190 nan 0.000 0.430 6 K N 5.263 125.751 120.400 0.147 0.000 2.258 6 K HA 0.528 4.849 4.320 0.003 0.000 0.284 6 K C -0.343 176.370 176.600 0.189 0.000 1.051 6 K CA -0.275 56.103 56.287 0.152 0.000 0.923 6 K CB 1.127 33.675 32.500 0.080 0.000 1.046 6 K HN 0.612 nan 8.250 nan 0.000 0.474 7 M N 2.729 122.422 119.600 0.155 0.000 2.319 7 M HA 0.179 4.660 4.480 0.003 0.000 0.343 7 M C 0.236 176.343 176.300 -0.321 0.000 1.364 7 M CA 0.044 55.266 55.300 -0.130 0.000 1.292 7 M CB 0.396 32.943 32.600 -0.089 0.000 1.432 7 M HN 0.900 nan 8.290 nan 0.000 0.448 8 G N 2.227 110.825 108.800 -0.337 0.000 3.445 8 G HA2 0.130 4.092 3.960 0.003 0.000 0.686 8 G HA3 0.130 4.092 3.960 0.003 0.000 0.686 8 G C -0.459 174.398 174.900 -0.072 0.000 1.113 8 G CA -0.558 44.429 45.100 -0.188 0.000 0.974 8 G HN 0.990 nan 8.290 nan 0.000 0.492 9 A N 2.023 124.803 122.820 -0.066 0.000 2.406 9 A HA 0.577 4.899 4.320 0.003 0.000 0.243 9 A C 1.420 178.997 177.584 -0.012 0.000 1.082 9 A CA 0.702 52.724 52.037 -0.025 0.000 0.786 9 A CB 0.295 19.280 19.000 -0.024 0.000 1.029 9 A HN 0.714 nan 8.150 nan 0.000 0.495 10 D N 0.682 121.082 120.400 -0.000 0.000 2.178 10 D HA -0.137 4.505 4.640 0.003 0.000 0.201 10 D C 2.035 178.334 176.300 -0.001 0.000 0.980 10 D CA 1.864 55.866 54.000 0.004 0.000 0.842 10 D CB -0.235 40.569 40.800 0.007 0.000 0.948 10 D HN 0.668 nan 8.370 nan 0.000 0.472 11 S N -0.275 115.421 115.700 -0.006 0.000 2.603 11 S HA 0.154 4.625 4.470 0.003 0.000 0.229 11 S C 1.699 176.291 174.600 -0.014 0.000 0.972 11 S CA 0.693 58.888 58.200 -0.008 0.000 0.935 11 S CB -0.043 63.152 63.200 -0.009 0.000 0.769 11 S HN 0.342 nan 8.310 nan 0.000 0.536 12 G N 0.516 109.305 108.800 -0.017 0.000 2.137 12 G HA2 -0.209 3.753 3.960 0.003 0.000 0.237 12 G HA3 -0.209 3.753 3.960 0.003 0.000 0.237 12 G C -0.188 174.686 174.900 -0.043 0.000 1.002 12 G CA 0.168 45.254 45.100 -0.024 0.000 0.702 12 G HN 0.542 nan 8.290 nan 0.000 0.515 13 L N 0.049 121.241 121.223 -0.051 0.000 2.325 13 L HA 0.522 4.863 4.340 0.003 0.000 0.279 13 L C 1.169 177.970 176.870 -0.115 0.000 1.054 13 L CA -1.025 53.773 54.840 -0.071 0.000 0.804 13 L CB 1.380 43.407 42.059 -0.053 0.000 1.200 13 L HN 0.010 nan 8.230 nan 0.000 0.436 14 L N 4.020 125.154 121.223 -0.149 0.000 2.384 14 L HA 0.204 4.545 4.340 0.003 0.000 0.258 14 L C -0.099 176.638 176.870 -0.222 0.000 1.266 14 L CA 0.243 54.945 54.840 -0.230 0.000 1.162 14 L CB -0.569 41.319 42.059 -0.285 0.000 1.375 14 L HN 0.682 nan 8.230 nan 0.000 0.420 15 Q N 0.604 120.249 119.800 -0.258 0.000 2.615 15 Q HA 0.531 4.873 4.340 0.003 0.000 0.298 15 Q C -1.421 174.391 176.000 -0.314 0.000 1.023 15 Q CA -0.862 54.803 55.803 -0.229 0.000 0.768 15 Q CB 2.457 31.149 28.738 -0.077 0.000 1.500 15 Q HN 0.098 nan 8.270 nan 0.000 0.441 16 F N 1.116 121.070 119.950 0.005 0.000 2.415 16 F HA 0.299 4.828 4.527 0.003 0.000 0.348 16 F C 0.030 175.862 175.800 0.053 0.000 1.119 16 F CA -0.415 57.627 58.000 0.070 0.000 1.069 16 F CB 1.463 40.572 39.000 0.180 0.000 1.124 16 F HN 0.365 nan 8.300 nan 0.000 0.472 17 E N 5.926 126.257 120.200 0.218 0.000 2.141 17 E HA 0.390 4.741 4.350 0.003 0.000 0.259 17 E C -2.723 173.944 176.600 0.112 0.000 0.883 17 E CA -2.286 54.189 56.400 0.125 0.000 0.744 17 E CB 1.289 31.029 29.700 0.068 0.000 1.150 17 E HN 0.231 nan 8.360 nan 0.000 0.420 18 P HA 0.188 nan 4.420 nan 0.000 0.279 18 P C -0.244 177.136 177.300 0.133 0.000 1.252 18 P CA -0.172 62.982 63.100 0.090 0.000 0.811 18 P CB 1.488 33.222 31.700 0.056 0.000 1.035 19 A N 1.956 124.842 122.820 0.111 0.000 1.898 19 A HA -0.003 4.319 4.320 0.003 0.000 0.214 19 A C 0.686 178.301 177.584 0.052 0.000 1.183 19 A CA 1.228 53.331 52.037 0.111 0.000 0.622 19 A CB -0.562 18.483 19.000 0.075 0.000 0.824 19 A HN 0.538 nan 8.150 nan 0.000 0.444 20 N N -0.332 118.385 118.700 0.030 0.000 2.372 20 N HA 0.531 5.272 4.740 0.003 0.000 0.291 20 N C -1.556 173.936 175.510 -0.029 0.000 1.024 20 N CA -0.059 52.992 53.050 0.001 0.000 0.873 20 N CB 2.235 40.718 38.487 -0.008 0.000 1.206 20 N HN -0.019 nan 8.380 nan 0.000 0.486 21 V N 1.163 121.029 119.914 -0.080 0.000 2.760 21 V HA 0.406 4.528 4.120 0.003 0.000 0.309 21 V C -0.261 175.646 176.094 -0.312 0.000 1.077 21 V CA -0.645 61.536 62.300 -0.199 0.000 0.910 21 V CB 2.283 33.948 31.823 -0.262 0.000 1.008 21 V HN 0.577 nan 8.190 nan 0.000 0.424 22 T N 3.894 118.209 114.554 -0.399 0.000 2.756 22 T HA 0.633 4.984 4.350 0.003 0.000 0.290 22 T C -0.369 173.866 174.700 -0.774 0.000 0.985 22 T CA -0.295 61.536 62.100 -0.447 0.000 0.955 22 T CB 1.375 70.070 68.868 -0.290 0.000 0.930 22 T HN 0.362 nan 8.240 nan 0.000 0.451 23 V N 3.776 123.228 119.914 -0.769 0.000 2.715 23 V HA 0.464 4.586 4.120 0.003 0.000 0.310 23 V C -0.481 175.252 176.094 -0.602 0.000 1.054 23 V CA -0.969 60.829 62.300 -0.836 0.000 0.928 23 V CB 1.798 33.133 31.823 -0.815 0.000 1.007 23 V HN 0.905 nan 8.190 nan 0.000 0.437 24 H N 2.646 121.624 119.070 -0.153 0.000 2.567 24 H HA 0.438 4.994 4.556 0.001 0.000 0.345 24 H C -2.540 172.776 175.328 -0.020 0.000 1.169 24 H CA -2.145 53.871 56.048 -0.054 0.000 1.227 24 H CB 1.142 30.910 29.762 0.010 0.000 1.607 24 H HN 0.422 nan 8.280 nan 0.000 0.534 25 P HA -0.021 nan 4.420 nan 0.000 0.264 25 P C 0.827 178.204 177.300 0.129 0.000 1.193 25 P CA 1.552 64.730 63.100 0.130 0.000 0.763 25 P CB 0.608 32.379 31.700 0.119 0.000 0.810 26 G N 2.537 111.415 108.800 0.130 0.000 2.345 26 G HA2 -0.189 3.772 3.960 0.003 0.000 0.218 26 G HA3 -0.189 3.772 3.960 0.003 0.000 0.218 26 G C -0.010 174.951 174.900 0.102 0.000 1.058 26 G CA -0.335 44.828 45.100 0.104 0.000 0.632 26 G HN 0.500 nan 8.290 nan 0.000 0.508 27 D N 1.815 122.296 120.400 0.134 0.000 2.400 27 D HA 0.511 5.152 4.640 0.003 0.000 0.238 27 D C 0.636 177.018 176.300 0.136 0.000 1.157 27 D CA 0.951 55.052 54.000 0.168 0.000 0.889 27 D CB 0.868 41.829 40.800 0.267 0.000 1.199 27 D HN 0.234 nan 8.370 nan 0.000 0.436 28 T N 0.291 114.922 114.554 0.128 0.000 2.918 28 T HA 0.534 4.885 4.350 0.003 0.000 0.286 28 T C -0.315 174.407 174.700 0.037 0.000 1.026 28 T CA -0.729 61.397 62.100 0.043 0.000 1.031 28 T CB 1.540 70.395 68.868 -0.021 0.000 1.046 28 T HN -0.016 nan 8.240 nan 0.000 0.479 29 V N 2.681 122.530 119.914 -0.109 0.000 2.407 29 V HA 0.482 4.603 4.120 0.003 0.000 0.291 29 V C -0.104 175.708 176.094 -0.471 0.000 1.018 29 V CA -0.815 61.284 62.300 -0.334 0.000 0.842 29 V CB 1.517 33.020 31.823 -0.533 0.000 0.996 29 V HN 0.725 nan 8.190 nan 0.000 0.426 30 K N 5.119 125.289 120.400 -0.384 0.000 2.339 30 K HA 0.358 4.680 4.320 0.003 0.000 0.264 30 K C -1.174 175.290 176.600 -0.226 0.000 0.986 30 K CA -0.565 55.588 56.287 -0.223 0.000 0.866 30 K CB 0.989 33.432 32.500 -0.096 0.000 1.103 30 K HN 0.620 nan 8.250 nan 0.000 0.441 31 W N 4.673 125.966 121.300 -0.011 0.000 2.361 31 W HA 0.321 4.982 4.660 0.003 0.000 0.309 31 W C -0.599 175.955 176.519 0.058 0.000 1.122 31 W CA -0.767 56.604 57.345 0.043 0.000 1.208 31 W CB 1.675 31.171 29.460 0.059 0.000 1.246 31 W HN 0.170 nan 8.180 nan 0.000 0.490 32 V N 3.891 123.958 119.914 0.255 0.000 2.487 32 V HA 0.081 4.203 4.120 0.003 0.000 0.298 32 V C 0.228 176.425 176.094 0.172 0.000 1.028 32 V CA -1.083 61.320 62.300 0.171 0.000 0.860 32 V CB 1.525 33.411 31.823 0.104 0.000 0.991 32 V HN 0.358 nan 8.190 nan 0.000 0.427 33 N N 3.864 122.655 118.700 0.152 0.000 2.427 33 N HA 0.057 4.799 4.740 0.003 0.000 0.269 33 N C 0.419 176.006 175.510 0.130 0.000 1.235 33 N CA 0.523 53.667 53.050 0.157 0.000 0.934 33 N CB 0.530 39.097 38.487 0.132 0.000 1.121 33 N HN 0.783 nan 8.380 nan 0.000 0.480 34 N N 2.859 121.635 118.700 0.127 0.000 2.648 34 N HA 0.190 4.932 4.740 0.003 0.000 0.234 34 N C -0.786 174.780 175.510 0.094 0.000 1.034 34 N CA 0.969 54.073 53.050 0.091 0.000 1.205 34 N CB 0.340 38.864 38.487 0.062 0.000 1.573 34 N HN 0.286 nan 8.380 nan 0.000 0.615 35 K N 0.896 121.355 120.400 0.100 0.000 2.281 35 K HA 0.372 4.693 4.320 0.003 0.000 0.242 35 K C -0.361 176.331 176.600 0.152 0.000 0.971 35 K CA -0.777 55.565 56.287 0.091 0.000 0.834 35 K CB 1.498 34.022 32.500 0.039 0.000 1.181 35 K HN 0.352 nan 8.250 nan 0.000 0.435 36 L N 0.059 121.323 121.223 0.068 0.000 3.823 36 L HA -0.212 4.129 4.340 0.003 0.000 0.525 36 L C -2.162 174.653 176.870 -0.091 0.000 1.247 36 L CA -0.363 54.484 54.840 0.012 0.000 0.776 36 L CB -1.468 40.567 42.059 -0.040 0.000 1.443 36 L HN 0.295 nan 8.230 nan 0.000 0.831 37 P HA 0.219 nan 4.420 nan 0.000 0.273 37 P C -1.945 175.194 177.300 -0.269 0.000 1.250 37 P CA -0.853 62.027 63.100 -0.368 0.000 0.793 37 P CB 0.243 31.864 31.700 -0.131 0.000 1.011 38 P HA 0.275 nan 4.420 nan 0.000 0.278 38 P C -0.980 175.850 177.300 -0.784 0.000 1.266 38 P CA 0.178 62.788 63.100 -0.817 0.000 0.807 38 P CB 0.889 31.848 31.700 -1.235 0.000 1.094 39 H N -0.117 118.797 119.070 -0.261 0.000 3.012 39 H HA 0.410 4.967 4.556 0.003 0.000 0.367 39 H C -0.228 175.008 175.328 -0.153 0.000 1.211 39 H CA -0.347 55.622 56.048 -0.133 0.000 1.139 39 H CB 2.159 31.897 29.762 -0.039 0.000 1.838 39 H HN 0.552 nan 8.280 nan 0.000 0.550 40 N N 0.713 119.434 118.700 0.035 0.000 2.610 40 N HA 0.315 5.056 4.740 0.003 0.000 0.264 40 N C -1.415 174.036 175.510 -0.099 0.000 1.348 40 N CA -0.711 52.307 53.050 -0.054 0.000 0.819 40 N CB 1.311 39.757 38.487 -0.068 0.000 1.521 40 N HN 0.312 nan 8.380 nan 0.000 0.497 41 I N 0.525 120.939 120.570 -0.260 0.000 2.328 41 I HA 0.397 4.569 4.170 0.003 0.000 0.287 41 I C -0.571 175.300 176.117 -0.409 0.000 1.012 41 I CA -0.250 60.779 61.300 -0.451 0.000 1.195 41 I CB 0.984 38.461 38.000 -0.872 0.000 1.350 41 I HN 0.379 nan 8.210 nan 0.000 0.464 42 L N 6.400 127.297 121.223 -0.543 0.000 2.356 42 L HA 0.563 4.905 4.340 0.003 0.000 0.277 42 L C -1.080 175.527 176.870 -0.438 0.000 0.996 42 L CA -0.512 54.025 54.840 -0.505 0.000 0.822 42 L CB 1.404 42.981 42.059 -0.804 0.000 1.256 42 L HN 0.343 nan 8.230 nan 0.000 0.413 43 F N 0.975 120.917 119.950 -0.013 0.000 2.426 43 F HA 0.274 4.802 4.527 0.002 0.000 0.348 43 F C 0.386 176.284 175.800 0.164 0.000 1.124 43 F CA -0.655 57.434 58.000 0.150 0.000 1.008 43 F CB 1.556 40.663 39.000 0.179 0.000 1.139 43 F HN 0.417 nan 8.300 nan 0.000 0.452 44 D N 2.270 122.899 120.400 0.382 0.000 2.304 44 D HA 0.022 4.664 4.640 0.003 0.000 0.247 44 D C 1.153 177.581 176.300 0.214 0.000 1.089 44 D CA -0.196 53.970 54.000 0.276 0.000 0.910 44 D CB 0.913 41.855 40.800 0.236 0.000 1.199 44 D HN 0.627 nan 8.370 nan 0.000 0.426 45 D N 2.622 123.113 120.400 0.150 0.000 2.190 45 D HA -0.245 4.396 4.640 0.003 0.000 0.200 45 D C 0.725 177.075 176.300 0.084 0.000 0.992 45 D CA 1.243 55.307 54.000 0.107 0.000 0.854 45 D CB -0.025 40.821 40.800 0.076 0.000 0.936 45 D HN 0.423 nan 8.370 nan 0.000 0.462 46 K N -0.524 119.925 120.400 0.083 0.000 2.374 46 K HA 0.096 4.417 4.320 0.003 0.000 0.196 46 K C 1.229 177.866 176.600 0.061 0.000 1.023 46 K CA -0.041 56.280 56.287 0.056 0.000 1.103 46 K CB 0.559 33.084 32.500 0.041 0.000 0.848 46 K HN 0.011 nan 8.250 nan 0.000 0.528 47 Q N 0.490 120.354 119.800 0.108 0.000 2.247 47 Q HA 0.074 4.415 4.340 0.003 0.000 0.204 47 Q C 0.372 176.438 176.000 0.109 0.000 0.872 47 Q CA 0.172 56.052 55.803 0.128 0.000 0.951 47 Q CB 0.722 29.582 28.738 0.204 0.000 1.099 47 Q HN 0.164 nan 8.270 nan 0.000 0.501 48 V N -2.791 117.140 119.914 0.028 0.000 2.960 48 V HA 0.681 4.803 4.120 0.003 0.000 0.315 48 V C -2.761 173.206 176.094 -0.212 0.000 1.087 48 V CA -3.100 59.098 62.300 -0.170 0.000 0.982 48 V CB 1.644 33.429 31.823 -0.063 0.000 1.039 48 V HN -0.193 nan 8.190 nan 0.000 0.437 49 P HA 0.263 nan 4.420 nan 0.000 0.261 49 P C 0.987 178.232 177.300 -0.090 0.000 1.183 49 P CA 2.051 65.030 63.100 -0.201 0.000 0.761 49 P CB 0.505 32.075 31.700 -0.216 0.000 0.785 50 G N 3.912 112.681 108.800 -0.052 0.000 2.184 50 G HA2 -0.172 3.790 3.960 0.003 0.000 0.264 50 G HA3 -0.172 3.790 3.960 0.003 0.000 0.264 50 G C 0.687 175.579 174.900 -0.014 0.000 0.975 50 G CA 0.322 45.408 45.100 -0.024 0.000 0.642 50 G HN 0.961 nan 8.290 nan 0.000 0.536 51 A N -1.516 121.295 122.820 -0.016 0.000 2.822 51 A HA -0.019 4.302 4.320 0.003 0.000 0.287 51 A C 1.154 178.747 177.584 0.015 0.000 1.479 51 A CA 1.932 53.973 52.037 0.005 0.000 0.779 51 A CB -1.868 17.137 19.000 0.009 0.000 1.022 51 A HN 2.307 nan 8.150 nan 0.000 0.532 52 S N -0.449 115.258 115.700 0.013 0.000 2.430 52 S HA 0.304 4.775 4.470 0.003 0.000 0.282 52 S C 1.282 175.904 174.600 0.037 0.000 1.186 52 S CA 0.249 58.460 58.200 0.020 0.000 1.060 52 S CB 0.550 63.758 63.200 0.014 0.000 0.966 52 S HN 0.510 nan 8.310 nan 0.000 0.501 53 K N 3.729 124.150 120.400 0.036 0.000 2.148 53 K HA -0.107 4.214 4.320 0.003 0.000 0.204 53 K C 1.788 178.413 176.600 0.042 0.000 1.050 53 K CA 1.319 57.634 56.287 0.046 0.000 0.942 53 K CB -0.098 32.425 32.500 0.038 0.000 0.724 53 K HN 0.845 nan 8.250 nan 0.000 0.446 54 E N 0.480 120.696 120.200 0.027 0.000 2.110 54 E HA -0.206 4.146 4.350 0.003 0.000 0.193 54 E C 2.032 178.646 176.600 0.023 0.000 0.988 54 E CA 0.850 57.260 56.400 0.017 0.000 0.804 54 E CB 0.017 29.718 29.700 0.002 0.000 0.745 54 E HN 0.165 nan 8.360 nan 0.000 0.458 55 L N 0.467 121.710 121.223 0.033 0.000 2.072 55 L HA 0.009 4.350 4.340 0.003 0.000 0.205 55 L C 2.202 179.113 176.870 0.068 0.000 1.079 55 L CA 2.012 56.885 54.840 0.055 0.000 0.752 55 L CB -0.633 41.474 42.059 0.079 0.000 0.906 55 L HN 0.129 nan 8.230 nan 0.000 0.436 56 A N -0.696 122.172 122.820 0.080 0.000 1.902 56 A HA -0.218 4.104 4.320 0.003 0.000 0.217 56 A C 1.975 179.628 177.584 0.114 0.000 1.181 56 A CA 1.908 54.015 52.037 0.116 0.000 0.623 56 A CB -0.844 18.256 19.000 0.166 0.000 0.818 56 A HN 0.528 nan 8.150 nan 0.000 0.443 57 D N -0.274 120.175 120.400 0.081 0.000 2.178 57 D HA -0.099 4.543 4.640 0.003 0.000 0.201 57 D C 1.880 178.210 176.300 0.050 0.000 0.980 57 D CA 1.210 55.246 54.000 0.060 0.000 0.842 57 D CB -0.213 40.610 40.800 0.038 0.000 0.948 57 D HN 0.504 nan 8.370 nan 0.000 0.472 58 K N 0.011 120.441 120.400 0.050 0.000 2.155 58 K HA 0.044 4.366 4.320 0.003 0.000 0.203 58 K C 2.127 178.777 176.600 0.084 0.000 1.052 58 K CA 0.458 56.779 56.287 0.058 0.000 0.948 58 K CB 0.125 32.659 32.500 0.058 0.000 0.728 58 K HN 0.172 nan 8.250 nan 0.000 0.448 59 L N 0.569 121.819 121.223 0.045 0.000 2.270 59 L HA 0.020 4.362 4.340 0.003 0.000 0.210 59 L C 0.660 177.681 176.870 0.252 0.000 1.104 59 L CA 0.098 54.943 54.840 0.009 0.000 0.804 59 L CB -0.053 41.708 42.059 -0.497 0.000 0.937 59 L HN -0.100 nan 8.230 nan 0.000 0.450 60 S N 0.259 116.104 115.700 0.240 0.000 2.481 60 S HA -0.004 4.467 4.470 0.003 0.000 0.282 60 S C 0.264 174.835 174.600 -0.047 0.000 1.243 60 S CA -0.131 58.180 58.200 0.185 0.000 1.078 60 S CB -0.172 63.103 63.200 0.125 0.000 0.916 60 S HN 0.185 nan 8.310 nan 0.000 0.495 61 H N 3.396 122.278 119.070 -0.313 0.000 2.788 61 H HA 0.234 4.792 4.556 0.002 0.000 0.254 61 H C 1.260 176.396 175.328 -0.321 0.000 1.541 61 H CA -0.159 55.576 56.048 -0.522 0.000 1.295 61 H CB 0.240 29.396 29.762 -1.010 0.000 1.592 61 H HN 0.655 nan 8.280 nan 0.000 0.545 62 S N 3.042 118.586 115.700 -0.261 0.000 2.370 62 S HA -0.121 4.350 4.470 0.003 0.000 0.226 62 S C 0.731 175.251 174.600 -0.133 0.000 1.033 62 S CA 0.864 58.964 58.200 -0.168 0.000 1.011 62 S CB 0.140 63.257 63.200 -0.140 0.000 0.852 62 S HN 0.750 nan 8.310 nan 0.000 0.457 63 Q N 0.831 120.500 119.800 -0.219 0.000 2.361 63 Q HA 0.238 4.579 4.340 0.003 0.000 0.276 63 Q C -0.552 175.481 176.000 0.055 0.000 1.022 63 Q CA 0.013 55.759 55.803 -0.094 0.000 0.898 63 Q CB 0.497 29.146 28.738 -0.148 0.000 1.246 63 Q HN 0.461 nan 8.270 nan 0.000 0.410 64 L N 2.779 124.012 121.223 0.018 0.000 2.380 64 L HA 0.213 4.554 4.340 0.003 0.000 0.273 64 L C 0.050 176.857 176.870 -0.106 0.000 1.138 64 L CA 0.204 54.973 54.840 -0.118 0.000 0.832 64 L CB 0.271 42.186 42.059 -0.240 0.000 1.124 64 L HN 0.488 nan 8.230 nan 0.000 0.454 65 M N 2.815 122.275 119.600 -0.233 0.000 2.205 65 M HA 0.287 4.769 4.480 0.003 0.000 0.344 65 M C -0.291 175.842 176.300 -0.278 0.000 1.085 65 M CA -0.079 55.151 55.300 -0.115 0.000 1.001 65 M CB 1.528 34.080 32.600 -0.081 0.000 1.626 65 M HN 0.456 nan 8.290 nan 0.000 0.442 66 F N -0.541 119.416 119.950 0.012 0.000 2.490 66 F HA 0.109 4.638 4.527 0.003 0.000 0.280 66 F C 1.585 177.395 175.800 0.016 0.000 1.030 66 F CA -0.191 57.809 58.000 -0.000 0.000 1.367 66 F CB 0.081 39.077 39.000 -0.006 0.000 1.131 66 F HN 0.499 nan 8.300 nan 0.000 0.632 67 S N 1.998 117.829 115.700 0.218 0.000 2.548 67 S HA 0.339 4.811 4.470 0.003 0.000 0.277 67 S C -2.739 171.924 174.600 0.105 0.000 1.315 67 S CA -1.477 56.804 58.200 0.136 0.000 1.050 67 S CB 0.746 64.010 63.200 0.108 0.000 0.918 67 S HN -0.182 nan 8.310 nan 0.000 0.497 68 P HA 0.328 nan 4.420 nan 0.000 0.268 68 P C 1.149 178.493 177.300 0.074 0.000 1.204 68 P CA 0.910 64.059 63.100 0.082 0.000 0.768 68 P CB 0.509 32.251 31.700 0.069 0.000 0.842 69 G N 1.783 110.629 108.800 0.077 0.000 2.284 69 G HA2 -0.214 3.747 3.960 0.003 0.000 0.216 69 G HA3 -0.214 3.747 3.960 0.003 0.000 0.216 69 G C 0.111 175.057 174.900 0.077 0.000 1.009 69 G CA -0.454 44.688 45.100 0.069 0.000 0.625 69 G HN 0.543 nan 8.290 nan 0.000 0.501 70 E N 1.878 122.128 120.200 0.082 0.000 2.465 70 E HA 0.395 4.746 4.350 0.003 0.000 0.260 70 E C 0.632 177.288 176.600 0.094 0.000 0.980 70 E CA 0.836 57.285 56.400 0.083 0.000 0.927 70 E CB 0.513 30.259 29.700 0.076 0.000 0.934 70 E HN 0.624 nan 8.360 nan 0.000 0.459 71 S N 3.027 118.791 115.700 0.106 0.000 2.638 71 S HA 0.562 5.033 4.470 0.003 0.000 0.302 71 S C -1.260 173.466 174.600 0.210 0.000 1.096 71 S CA -0.893 57.395 58.200 0.147 0.000 0.953 71 S CB 1.521 64.790 63.200 0.116 0.000 1.107 71 S HN 0.502 nan 8.310 nan 0.000 0.503 72 Y N 0.362 120.725 120.300 0.104 0.000 2.330 72 Y HA 0.486 5.037 4.550 0.003 0.000 0.324 72 Y C -1.246 174.802 175.900 0.247 0.000 1.093 72 Y CA -0.823 57.347 58.100 0.117 0.000 1.103 72 Y CB 1.307 39.753 38.460 -0.023 0.000 1.183 72 Y HN 0.917 nan 8.280 nan 0.000 0.433 73 E N 6.398 126.448 120.200 -0.251 0.000 2.221 73 E HA 0.680 5.032 4.350 0.003 0.000 0.268 73 E C -1.191 175.118 176.600 -0.485 0.000 0.933 73 E CA -1.008 55.226 56.400 -0.277 0.000 0.809 73 E CB 2.756 32.374 29.700 -0.136 0.000 1.190 73 E HN 0.568 nan 8.360 nan 0.000 0.406 74 I N 1.955 122.286 120.570 -0.399 0.000 2.531 74 I HA 0.113 4.284 4.170 0.003 0.000 0.283 74 I C -0.473 175.297 176.117 -0.579 0.000 1.083 74 I CA -0.649 60.313 61.300 -0.563 0.000 1.071 74 I CB 1.941 39.531 38.000 -0.683 0.000 1.210 74 I HN 0.496 nan 8.210 nan 0.000 0.450 75 T N 2.500 116.767 114.554 -0.478 0.000 2.747 75 T HA 0.400 4.752 4.350 0.003 0.000 0.301 75 T C -0.228 174.163 174.700 -0.514 0.000 0.952 75 T CA -0.315 61.599 62.100 -0.311 0.000 0.983 75 T CB -0.152 68.640 68.868 -0.127 0.000 0.930 75 T HN 0.190 nan 8.240 nan 0.000 0.494 76 F N 3.868 123.560 119.950 -0.429 0.000 2.679 76 F HA 0.219 4.749 4.527 0.004 0.000 0.351 76 F C 1.763 177.539 175.800 -0.040 0.000 1.279 76 F CA -0.501 57.200 58.000 -0.500 0.000 1.227 76 F CB -0.747 37.999 39.000 -0.424 0.000 1.623 76 F HN 0.785 nan 8.300 nan 0.000 0.666 77 S N 0.068 115.953 115.700 0.308 0.000 2.562 77 S HA 0.024 4.496 4.470 0.003 0.000 0.256 77 S C 1.732 176.526 174.600 0.323 0.000 1.248 77 S CA -0.059 58.321 58.200 0.300 0.000 0.988 77 S CB 0.288 63.641 63.200 0.254 0.000 1.035 77 S HN 0.501 nan 8.310 nan 0.000 0.548 78 S N 0.203 116.014 115.700 0.185 0.000 2.402 78 S HA -0.125 4.347 4.470 0.003 0.000 0.229 78 S C 1.153 175.809 174.600 0.093 0.000 1.021 78 S CA 1.089 59.365 58.200 0.128 0.000 0.974 78 S CB -0.912 62.331 63.200 0.072 0.000 0.800 78 S HN 0.692 nan 8.310 nan 0.000 0.484 79 D N 0.973 121.383 120.400 0.017 0.000 2.263 79 D HA 0.035 4.677 4.640 0.003 0.000 0.208 79 D C -0.343 175.795 176.300 -0.270 0.000 0.971 79 D CA 0.675 54.563 54.000 -0.186 0.000 0.867 79 D CB -0.207 40.371 40.800 -0.370 0.000 0.929 79 D HN 0.439 nan 8.370 nan 0.000 0.492 80 F N 1.076 121.074 119.950 0.080 0.000 2.411 80 F HA 0.297 4.825 4.527 0.002 0.000 0.350 80 F C -1.695 174.222 175.800 0.194 0.000 1.114 80 F CA -2.322 55.772 58.000 0.156 0.000 1.135 80 F CB 0.586 39.709 39.000 0.204 0.000 1.120 80 F HN -0.297 nan 8.300 nan 0.000 0.495 81 P HA 0.213 nan 4.420 nan 0.000 0.270 81 P C -0.924 176.544 177.300 0.280 0.000 1.223 81 P CA -0.383 62.855 63.100 0.231 0.000 0.785 81 P CB 0.631 32.415 31.700 0.141 0.000 0.923 82 A N 1.274 124.191 122.820 0.162 0.000 2.327 82 A HA 0.737 5.059 4.320 0.003 0.000 0.283 82 A C 0.490 178.125 177.584 0.085 0.000 1.127 82 A CA 0.502 52.619 52.037 0.135 0.000 0.810 82 A CB -0.068 18.981 19.000 0.082 0.000 1.066 82 A HN 0.760 nan 8.150 nan 0.000 0.492 83 G N -0.170 108.682 108.800 0.086 0.000 2.357 83 G HA2 0.488 4.450 3.960 0.003 0.000 0.289 83 G HA3 0.488 4.450 3.960 0.003 0.000 0.289 83 G C -0.355 174.574 174.900 0.047 0.000 1.302 83 G CA -0.114 44.994 45.100 0.013 0.000 0.936 83 G HN 1.703 nan 8.290 nan 0.000 0.513 84 T N -1.720 112.832 114.554 -0.004 0.000 2.845 84 T HA 0.646 4.998 4.350 0.003 0.000 0.288 84 T C -0.994 173.742 174.700 0.060 0.000 0.980 84 T CA -0.301 61.846 62.100 0.078 0.000 1.071 84 T CB 1.405 70.303 68.868 0.050 0.000 0.941 84 T HN 0.617 nan 8.240 nan 0.000 0.487 85 Y N 1.184 121.577 120.300 0.155 0.000 2.388 85 Y HA 0.406 4.957 4.550 0.002 0.000 0.328 85 Y C 0.651 176.809 175.900 0.429 0.000 0.963 85 Y CA -0.885 57.416 58.100 0.334 0.000 1.240 85 Y CB 1.453 40.161 38.460 0.412 0.000 1.118 85 Y HN 0.715 nan 8.280 nan 0.000 0.484 86 T N 4.819 119.641 114.554 0.448 0.000 2.799 86 T HA 0.445 4.797 4.350 0.003 0.000 0.286 86 T C -0.814 174.039 174.700 0.254 0.000 0.973 86 T CA -0.429 61.828 62.100 0.262 0.000 1.035 86 T CB 0.119 69.066 68.868 0.132 0.000 0.932 86 T HN 0.500 nan 8.240 nan 0.000 0.469 87 Y N 1.220 121.464 120.300 -0.093 0.000 2.634 87 Y HA 0.826 5.377 4.550 0.002 0.000 0.340 87 Y C -0.986 174.877 175.900 -0.063 0.000 1.058 87 Y CA -1.986 55.864 58.100 -0.417 0.000 1.081 87 Y CB 1.148 38.839 38.460 -1.281 0.000 1.295 87 Y HN 0.730 nan 8.280 nan 0.000 0.487 88 Y N -1.355 118.901 120.300 -0.074 0.000 2.670 88 Y HA 0.633 5.185 4.550 0.002 0.000 0.334 88 Y C -1.605 174.405 175.900 0.183 0.000 1.185 88 Y CA -2.435 55.706 58.100 0.068 0.000 1.053 88 Y CB 0.926 39.399 38.460 0.021 0.000 1.298 88 Y HN 1.038 nan 8.280 nan 0.000 0.459 89 C N 2.515 122.011 119.300 0.326 0.000 2.264 89 C HA 0.797 5.259 4.460 0.003 0.000 0.324 89 C C 1.473 176.582 174.990 0.199 0.000 1.267 89 C CA 0.269 59.404 59.018 0.195 0.000 1.618 89 C CB -0.455 27.422 27.740 0.229 0.000 2.278 89 C HN 1.097 nan 8.230 nan 0.000 0.499 90 A N 7.504 130.363 122.820 0.064 0.000 1.877 90 A HA 0.029 4.351 4.320 0.003 0.000 0.216 90 A C 0.194 177.794 177.584 0.027 0.000 1.186 90 A CA 1.784 53.899 52.037 0.129 0.000 0.620 90 A CB -1.418 17.609 19.000 0.046 0.000 0.822 90 A HN 0.829 nan 8.150 nan 0.000 0.443 91 P HA -0.121 nan 4.420 nan 0.000 0.223 91 P C -0.089 177.013 177.300 -0.330 0.000 1.151 91 P CA 1.249 64.176 63.100 -0.287 0.000 0.787 91 P CB -0.322 31.078 31.700 -0.500 0.000 0.788 92 H N -1.453 117.649 119.070 0.052 0.000 2.492 92 H HA 0.318 4.876 4.556 0.002 0.000 0.264 92 H C 1.942 177.304 175.328 0.057 0.000 1.150 92 H CA -0.432 55.642 56.048 0.042 0.000 0.962 92 H CB 0.354 30.139 29.762 0.039 0.000 1.766 92 H HN -0.071 nan 8.280 nan 0.000 0.589 93 R N 0.629 121.221 120.500 0.153 0.000 2.073 93 R HA -0.061 4.280 4.340 0.003 0.000 0.229 93 R C 2.212 178.549 176.300 0.061 0.000 1.120 93 R CA 1.307 57.482 56.100 0.124 0.000 0.967 93 R CB -0.235 30.126 30.300 0.101 0.000 0.862 93 R HN 0.454 nan 8.270 nan 0.000 0.436 94 G N -0.332 108.501 108.800 0.056 0.000 2.448 94 G HA2 -0.207 3.755 3.960 0.003 0.000 0.219 94 G HA3 -0.207 3.755 3.960 0.003 0.000 0.219 94 G C 1.279 176.199 174.900 0.034 0.000 1.127 94 G CA 0.608 45.728 45.100 0.033 0.000 0.766 94 G HN 0.444 nan 8.290 nan 0.000 0.552 95 A N -0.233 122.620 122.820 0.055 0.000 2.238 95 A HA 0.465 4.786 4.320 0.003 0.000 0.208 95 A C 1.912 179.506 177.584 0.016 0.000 1.177 95 A CA 1.229 53.284 52.037 0.031 0.000 0.804 95 A CB -0.433 18.583 19.000 0.026 0.000 0.823 95 A HN 1.562 nan 8.150 nan 0.000 0.482 96 G N -1.015 107.802 108.800 0.028 0.000 2.182 96 G HA2 -0.258 3.704 3.960 0.003 0.000 0.248 96 G HA3 -0.258 3.704 3.960 0.003 0.000 0.248 96 G C 0.176 175.094 174.900 0.030 0.000 1.042 96 G CA 0.319 45.431 45.100 0.020 0.000 0.775 96 G HN 0.622 nan 8.290 nan 0.000 0.501 97 M N 1.285 120.917 119.600 0.053 0.000 3.237 97 M HA 0.472 4.953 4.480 0.003 0.000 0.266 97 M C -0.169 176.242 176.300 0.184 0.000 1.456 97 M CA -0.017 55.297 55.300 0.023 0.000 1.593 97 M CB -0.009 32.558 32.600 -0.055 0.000 1.129 97 M HN 0.017 nan 8.290 nan 0.000 0.547 98 V N 2.312 122.327 119.914 0.167 0.000 2.815 98 V HA 0.919 5.040 4.120 0.003 0.000 0.314 98 V C 0.453 176.532 176.094 -0.025 0.000 1.064 98 V CA -0.792 61.566 62.300 0.096 0.000 0.952 98 V CB 1.871 33.701 31.823 0.012 0.000 1.020 98 V HN 0.764 nan 8.190 nan 0.000 0.439 99 G N 1.611 110.073 108.800 -0.564 0.000 2.730 99 G HA2 0.779 4.740 3.960 0.003 0.000 0.289 99 G HA3 0.779 4.740 3.960 0.003 0.000 0.289 99 G C -1.509 172.997 174.900 -0.657 0.000 1.341 99 G CA -0.752 43.816 45.100 -0.886 0.000 0.932 99 G HN 0.684 nan 8.290 nan 0.000 0.481 100 K N -0.062 120.206 120.400 -0.219 0.000 2.571 100 K HA 0.500 4.821 4.320 0.003 0.000 0.252 100 K C -1.689 175.012 176.600 0.169 0.000 0.956 100 K CA -0.611 55.708 56.287 0.053 0.000 0.822 100 K CB 1.766 34.271 32.500 0.009 0.000 1.286 100 K HN 0.398 nan 8.250 nan 0.000 0.439 101 I N 3.202 123.928 120.570 0.261 0.000 2.418 101 I HA 0.269 4.440 4.170 0.003 0.000 0.287 101 I C -0.595 175.539 176.117 0.029 0.000 1.008 101 I CA -0.799 60.543 61.300 0.070 0.000 1.104 101 I CB 2.285 40.290 38.000 0.009 0.000 1.264 101 I HN 0.515 nan 8.210 nan 0.000 0.438 102 T N 5.705 120.192 114.554 -0.113 0.000 2.772 102 T HA 0.353 4.704 4.350 0.003 0.000 0.288 102 T C -0.121 174.453 174.700 -0.211 0.000 0.994 102 T CA -0.424 61.625 62.100 -0.085 0.000 0.951 102 T CB 1.349 70.171 68.868 -0.078 0.000 0.933 102 T HN 0.161 nan 8.240 nan 0.000 0.447 103 V N 4.577 124.407 119.914 -0.141 0.000 2.348 103 V HA 0.242 4.363 4.120 0.003 0.000 0.270 103 V C 0.543 176.596 176.094 -0.068 0.000 1.037 103 V CA -0.676 61.504 62.300 -0.200 0.000 0.872 103 V CB 0.643 32.368 31.823 -0.163 0.000 1.002 103 V HN 0.821 nan 8.190 nan 0.000 0.464 104 E N 3.066 123.215 120.200 -0.084 0.000 2.313 104 E HA 0.654 5.006 4.350 0.003 0.000 0.276 104 E C 0.412 177.043 176.600 0.053 0.000 1.031 104 E CA 0.032 56.433 56.400 0.002 0.000 0.857 104 E CB 1.776 31.495 29.700 0.032 0.000 1.040 104 E HN 0.894 nan 8.360 nan 0.000 0.408 105 G N 0.000 108.832 108.800 0.054 0.000 5.446 105 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 105 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 105 G CA 0.000 45.136 45.100 0.061 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925