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 1aw8_1_B DATA FIRST_RESID 25 DATA SEQUENCE SCAIDQDFLD AAGILENEAI DIWNVTNGKR FSTYAIAAER GSRIISVNGA DATA SEQUENCE AAHCASVGDI VIIASFVTMP DEEARTWRPN VAYFEGDNEM K 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.491 174.600 -0.182 0.000 1.055 25 S CA 0.000 57.997 58.200 -0.338 0.000 1.107 25 S CB 0.000 63.054 63.200 -0.243 0.000 0.593 26 C N 3.071 122.242 119.300 -0.215 0.000 2.547 26 C HA 0.792 5.252 4.460 0.000 0.000 0.327 26 C C 0.390 175.310 174.990 -0.117 0.000 1.076 26 C CA -0.080 58.870 59.018 -0.113 0.000 1.390 26 C CB -1.098 26.593 27.740 -0.082 0.000 1.918 26 C HN 1.116 nan 8.230 nan 0.000 0.438 27 A N 6.488 129.254 122.820 -0.089 0.000 2.366 27 A HA 0.755 5.075 4.320 0.000 0.000 0.272 27 A C -0.509 177.031 177.584 -0.072 0.000 1.135 27 A CA -0.009 51.982 52.037 -0.077 0.000 0.804 27 A CB 0.202 19.163 19.000 -0.066 0.000 1.064 27 A HN 0.872 nan 8.150 nan 0.000 0.499 28 I N 1.824 122.351 120.570 -0.073 0.000 2.533 28 I HA 0.179 4.349 4.170 0.000 0.000 0.290 28 I C -0.499 175.531 176.117 -0.145 0.000 1.056 28 I CA -0.886 60.370 61.300 -0.073 0.000 1.057 28 I CB 2.013 40.005 38.000 -0.013 0.000 1.240 28 I HN 0.662 nan 8.210 nan 0.000 0.423 29 D N 4.726 124.929 120.400 -0.328 0.000 2.581 29 D HA -0.142 4.498 4.640 0.000 0.000 0.238 29 D C 1.031 177.152 176.300 -0.297 0.000 1.145 29 D CA 0.675 54.383 54.000 -0.486 0.000 0.866 29 D CB 1.077 41.197 40.800 -1.134 0.000 1.151 29 D HN 0.558 nan 8.370 nan 0.000 0.500 30 Q N 2.979 122.681 119.800 -0.164 0.000 2.217 30 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 30 Q C 0.917 176.909 176.000 -0.012 0.000 0.988 30 Q CA 2.044 57.809 55.803 -0.063 0.000 0.878 30 Q CB 0.057 28.766 28.738 -0.047 0.000 0.909 30 Q HN 0.530 nan 8.270 nan 0.000 0.424 31 D N -1.018 119.360 120.400 -0.037 0.000 2.144 31 D HA -0.132 4.508 4.640 0.000 0.000 0.199 31 D C 1.382 177.855 176.300 0.289 0.000 0.984 31 D CA 0.874 54.929 54.000 0.093 0.000 0.834 31 D CB -0.200 40.661 40.800 0.102 0.000 0.955 31 D HN 0.282 nan 8.370 nan 0.000 0.465 32 F N 0.761 120.756 119.950 0.074 0.000 2.146 32 F HA -0.001 4.527 4.527 0.000 0.000 0.298 32 F C 2.413 178.252 175.800 0.065 0.000 1.096 32 F CA 0.268 58.341 58.000 0.122 0.000 1.275 32 F CB -1.206 37.843 39.000 0.083 0.000 1.008 32 F HN -0.026 nan 8.300 nan 0.000 0.480 33 L N -0.375 120.975 121.223 0.212 0.000 2.046 33 L HA -0.228 4.112 4.340 0.000 0.000 0.208 33 L C 2.150 179.073 176.870 0.088 0.000 1.077 33 L CA 1.342 56.247 54.840 0.108 0.000 0.747 33 L CB -0.713 41.380 42.059 0.056 0.000 0.896 33 L HN 0.020 nan 8.230 nan 0.000 0.432 34 D N 0.290 120.745 120.400 0.091 0.000 2.117 34 D HA -0.156 4.484 4.640 0.000 0.000 0.197 34 D C 2.241 178.577 176.300 0.061 0.000 0.987 34 D CA 1.552 55.592 54.000 0.066 0.000 0.829 34 D CB -0.051 40.786 40.800 0.060 0.000 0.961 34 D HN 0.296 nan 8.370 nan 0.000 0.460 35 A N 0.554 123.425 122.820 0.085 0.000 1.933 35 A HA 0.023 4.344 4.320 0.000 0.000 0.218 35 A C 2.139 179.730 177.584 0.012 0.000 1.175 35 A CA 1.943 54.005 52.037 0.043 0.000 0.628 35 A CB -0.415 18.612 19.000 0.045 0.000 0.814 35 A HN 0.231 nan 8.150 nan 0.000 0.444 36 A N -2.066 120.775 122.820 0.035 0.000 2.238 36 A HA 0.430 4.750 4.320 0.000 0.000 0.210 36 A C 1.761 179.352 177.584 0.012 0.000 1.179 36 A CA 1.131 53.169 52.037 0.002 0.000 0.827 36 A CB -0.773 18.229 19.000 0.004 0.000 0.856 36 A HN 1.850 nan 8.150 nan 0.000 0.488 37 G N -0.540 108.278 108.800 0.030 0.000 2.153 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 37 G C 0.106 175.031 174.900 0.042 0.000 0.994 37 G CA 0.408 45.534 45.100 0.043 0.000 0.698 37 G HN 0.486 nan 8.290 nan 0.000 0.521 38 I N 0.843 121.432 120.570 0.032 0.000 2.428 38 I HA 0.397 4.568 4.170 0.000 0.000 0.289 38 I C 1.046 177.182 176.117 0.030 0.000 1.019 38 I CA -0.626 60.688 61.300 0.023 0.000 1.351 38 I CB 0.932 38.936 38.000 0.007 0.000 1.412 38 I HN -0.024 nan 8.210 nan 0.000 0.513 39 L N 5.045 126.287 121.223 0.031 0.000 2.375 39 L HA 0.404 4.744 4.340 0.000 0.000 0.268 39 L C 0.399 177.294 176.870 0.042 0.000 1.058 39 L CA -0.708 54.153 54.840 0.034 0.000 0.803 39 L CB 1.076 43.154 42.059 0.032 0.000 1.212 39 L HN 0.585 nan 8.230 nan 0.000 0.451 40 E N 1.505 121.731 120.200 0.043 0.000 2.360 40 E HA 0.008 4.358 4.350 0.000 0.000 0.269 40 E C -0.125 176.524 176.600 0.083 0.000 1.022 40 E CA -0.018 56.419 56.400 0.061 0.000 0.887 40 E CB 0.344 30.073 29.700 0.048 0.000 0.990 40 E HN 0.646 nan 8.360 nan 0.000 0.426 41 N N 1.655 120.447 118.700 0.154 0.000 2.965 41 N HA -0.213 4.527 4.740 0.000 0.000 0.232 41 N C -0.623 174.957 175.510 0.116 0.000 0.913 41 N CA 1.156 54.303 53.050 0.162 0.000 0.981 41 N CB -0.956 37.556 38.487 0.042 0.000 1.077 41 N HN 0.707 nan 8.380 nan 0.000 0.589 42 E N 0.872 121.137 120.200 0.108 0.000 2.331 42 E HA 0.497 4.848 4.350 0.000 0.000 0.272 42 E C 0.191 176.856 176.600 0.108 0.000 1.036 42 E CA -0.142 56.304 56.400 0.077 0.000 0.864 42 E CB 0.734 30.464 29.700 0.049 0.000 1.035 42 E HN 0.276 nan 8.360 nan 0.000 0.408 43 A N 5.045 127.918 122.820 0.089 0.000 2.477 43 A HA 0.363 4.683 4.320 0.000 0.000 0.246 43 A C 0.090 177.709 177.584 0.058 0.000 1.078 43 A CA -0.075 52.020 52.037 0.097 0.000 0.770 43 A CB -0.276 18.770 19.000 0.076 0.000 1.011 43 A HN 0.604 nan 8.150 nan 0.000 0.494 44 I N -0.978 119.605 120.570 0.020 0.000 2.828 44 I HA 0.613 4.783 4.170 0.000 0.000 0.302 44 I C -1.426 174.601 176.117 -0.151 0.000 1.101 44 I CA -1.065 60.193 61.300 -0.070 0.000 1.031 44 I CB 2.508 40.435 38.000 -0.121 0.000 1.231 44 I HN 0.323 nan 8.210 nan 0.000 0.427 45 D N 5.438 125.677 120.400 -0.269 0.000 2.192 45 D HA 0.594 5.234 4.640 0.000 0.000 0.246 45 D C -0.577 175.220 176.300 -0.839 0.000 1.042 45 D CA 0.007 53.741 54.000 -0.442 0.000 0.847 45 D CB 2.891 43.491 40.800 -0.333 0.000 1.186 45 D HN 0.457 nan 8.370 nan 0.000 0.461 46 I N 1.856 121.889 120.570 -0.895 0.000 2.389 46 I HA 0.263 4.433 4.170 0.000 0.000 0.288 46 I C -0.706 175.078 176.117 -0.555 0.000 0.999 46 I CA -0.831 59.942 61.300 -0.879 0.000 1.129 46 I CB 1.605 38.952 38.000 -1.090 0.000 1.288 46 I HN 0.106 nan 8.210 nan 0.000 0.444 47 W N 5.124 126.332 121.300 -0.154 0.000 2.318 47 W HA 0.310 4.970 4.660 0.000 0.000 0.315 47 W C 0.091 176.613 176.519 0.006 0.000 1.033 47 W CA -1.065 56.255 57.345 -0.041 0.000 1.275 47 W CB 0.614 30.071 29.460 -0.006 0.000 1.250 47 W HN 0.407 nan 8.180 nan 0.000 0.421 48 N N 2.395 121.251 118.700 0.261 0.000 2.402 48 N HA 0.072 4.812 4.740 0.000 0.000 0.252 48 N C 0.785 176.389 175.510 0.156 0.000 1.118 48 N CA 0.143 53.309 53.050 0.194 0.000 0.945 48 N CB 1.456 40.072 38.487 0.215 0.000 1.147 48 N HN 0.130 nan 8.380 nan 0.000 0.495 49 V N 3.212 123.203 119.914 0.129 0.000 2.515 49 V HA -0.172 3.949 4.120 0.000 0.000 0.250 49 V C 2.053 178.195 176.094 0.080 0.000 1.058 49 V CA 1.624 63.985 62.300 0.102 0.000 1.064 49 V CB -0.611 31.268 31.823 0.093 0.000 0.675 49 V HN 0.628 nan 8.190 nan 0.000 0.461 50 T N 1.838 116.438 114.554 0.078 0.000 2.668 50 T HA -0.125 4.225 4.350 0.000 0.000 0.262 50 T C 1.603 176.340 174.700 0.061 0.000 1.045 50 T CA 1.932 64.069 62.100 0.062 0.000 1.152 50 T CB -0.349 68.553 68.868 0.056 0.000 0.864 50 T HN 0.734 nan 8.240 nan 0.000 0.419 51 N N 0.293 119.037 118.700 0.074 0.000 2.254 51 N HA 0.247 4.988 4.740 0.000 0.000 0.190 51 N C 1.282 176.837 175.510 0.075 0.000 1.107 51 N CA 0.840 53.931 53.050 0.067 0.000 0.869 51 N CB -0.075 38.451 38.487 0.064 0.000 0.983 51 N HN 0.486 nan 8.380 nan 0.000 0.487 52 G N -0.027 108.829 108.800 0.092 0.000 2.179 52 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 52 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 52 G C -0.256 174.716 174.900 0.120 0.000 0.977 52 G CA 0.326 45.480 45.100 0.090 0.000 0.641 52 G HN 0.479 nan 8.290 nan 0.000 0.533 53 K N 0.351 120.847 120.400 0.160 0.000 2.326 53 K HA 0.542 4.862 4.320 0.000 0.000 0.275 53 K C 0.515 177.312 176.600 0.328 0.000 1.018 53 K CA 0.007 56.423 56.287 0.215 0.000 0.962 53 K CB 0.519 33.144 32.500 0.208 0.000 0.953 53 K HN 0.315 nan 8.250 nan 0.000 0.475 54 R N 2.867 123.576 120.500 0.348 0.000 2.502 54 R HA 0.383 4.723 4.340 0.000 0.000 0.300 54 R C -1.031 175.534 176.300 0.441 0.000 0.984 54 R CA -0.682 55.665 56.100 0.411 0.000 0.882 54 R CB 0.796 31.281 30.300 0.307 0.000 1.180 54 R HN 0.507 nan 8.270 nan 0.000 0.444 55 F N -1.480 118.578 119.950 0.180 0.000 2.664 55 F HA 0.750 5.277 4.527 0.000 0.000 0.317 55 F C -0.934 174.913 175.800 0.078 0.000 1.108 55 F CA -1.194 56.871 58.000 0.109 0.000 0.957 55 F CB 1.671 40.714 39.000 0.071 0.000 1.365 55 F HN 0.168 nan 8.300 nan 0.000 0.475 56 S N 0.366 116.177 115.700 0.185 0.000 2.513 56 S HA 0.798 5.268 4.470 0.000 0.000 0.299 56 S C -0.541 174.155 174.600 0.159 0.000 1.087 56 S CA -0.381 57.859 58.200 0.066 0.000 1.012 56 S CB 1.981 65.233 63.200 0.085 0.000 1.044 56 S HN 1.064 nan 8.310 nan 0.000 0.485 57 T N 0.701 115.315 114.554 0.099 0.000 2.628 57 T HA 0.645 4.995 4.350 0.000 0.000 0.274 57 T C -2.193 172.616 174.700 0.182 0.000 1.154 57 T CA -0.464 61.734 62.100 0.163 0.000 1.144 57 T CB 0.070 69.021 68.868 0.140 0.000 1.734 57 T HN 0.700 nan 8.240 nan 0.000 0.449 58 Y N -0.092 120.223 120.300 0.025 0.000 2.562 58 Y HA 0.887 5.437 4.550 0.000 0.000 0.345 58 Y C -0.572 175.329 175.900 0.002 0.000 1.045 58 Y CA -1.369 56.735 58.100 0.006 0.000 1.028 58 Y CB 0.958 39.425 38.460 0.013 0.000 1.297 58 Y HN 0.734 nan 8.280 nan 0.000 0.463 59 A N 3.585 126.434 122.820 0.048 0.000 2.340 59 A HA 0.725 5.046 4.320 0.000 0.000 0.268 59 A C -0.844 176.746 177.584 0.011 0.000 1.100 59 A CA -0.449 51.570 52.037 -0.030 0.000 0.803 59 A CB 0.181 19.182 19.000 0.002 0.000 1.043 59 A HN 0.604 nan 8.150 nan 0.000 0.488 60 I N 0.642 121.180 120.570 -0.053 0.000 2.689 60 I HA 0.529 4.699 4.170 0.000 0.000 0.299 60 I C 0.488 176.591 176.117 -0.023 0.000 1.059 60 I CA -0.513 60.778 61.300 -0.015 0.000 1.055 60 I CB 1.588 39.552 38.000 -0.059 0.000 1.243 60 I HN 0.740 nan 8.210 nan 0.000 0.425 61 A N 4.081 126.895 122.820 -0.010 0.000 2.309 61 A HA 0.829 5.150 4.320 0.000 0.000 0.298 61 A C -0.053 177.504 177.584 -0.045 0.000 1.165 61 A CA -0.348 51.673 52.037 -0.027 0.000 0.821 61 A CB 0.751 19.742 19.000 -0.014 0.000 1.102 61 A HN 0.843 nan 8.150 nan 0.000 0.500 62 A N 2.091 124.866 122.820 -0.075 0.000 2.311 62 A HA 0.641 4.961 4.320 0.000 0.000 0.334 62 A C 0.210 177.737 177.584 -0.095 0.000 1.139 62 A CA -0.602 51.383 52.037 -0.087 0.000 0.830 62 A CB 0.264 19.194 19.000 -0.116 0.000 1.234 62 A HN 0.973 nan 8.150 nan 0.000 0.483 63 E N 1.615 121.767 120.200 -0.081 0.000 2.442 63 E HA 0.116 4.466 4.350 0.000 0.000 0.262 63 E C -0.505 176.033 176.600 -0.103 0.000 1.004 63 E CA -0.130 56.226 56.400 -0.073 0.000 0.928 63 E CB 0.386 30.053 29.700 -0.055 0.000 0.937 63 E HN 0.492 nan 8.360 nan 0.000 0.446 64 R N 1.647 122.096 120.500 -0.085 0.000 2.640 64 R HA 0.105 4.445 4.340 0.000 0.000 0.270 64 R C 1.198 177.442 176.300 -0.093 0.000 1.024 64 R CA 1.045 57.089 56.100 -0.094 0.000 1.085 64 R CB 0.069 30.339 30.300 -0.050 0.000 0.963 64 R HN 0.983 nan 8.270 nan 0.000 0.426 65 G N 0.734 109.465 108.800 -0.115 0.000 2.184 65 G HA2 -0.377 3.584 3.960 0.000 0.000 0.264 65 G HA3 -0.377 3.584 3.960 0.000 0.000 0.264 65 G C 0.925 175.772 174.900 -0.089 0.000 0.975 65 G CA 0.815 45.871 45.100 -0.073 0.000 0.642 65 G HN 0.700 nan 8.290 nan 0.000 0.536 66 S N -0.208 115.408 115.700 -0.141 0.000 2.428 66 S HA 0.095 4.566 4.470 0.000 0.000 0.230 66 S C 1.494 176.018 174.600 -0.126 0.000 1.014 66 S CA 1.201 59.332 58.200 -0.115 0.000 0.957 66 S CB -0.200 62.930 63.200 -0.117 0.000 0.784 66 S HN 1.050 nan 8.310 nan 0.000 0.499 67 R N -0.074 120.272 120.500 -0.256 0.000 3.875 67 R HA -0.099 4.241 4.340 0.000 0.000 0.321 67 R C -0.748 175.487 176.300 -0.108 0.000 1.196 67 R CA 0.858 56.835 56.100 -0.205 0.000 0.868 67 R CB -2.425 27.934 30.300 0.099 0.000 1.333 67 R HN 0.524 nan 8.270 nan 0.000 0.522 68 I N 1.714 122.176 120.570 -0.181 0.000 2.575 68 I HA 0.109 4.279 4.170 0.000 0.000 0.285 68 I C 0.798 176.871 176.117 -0.073 0.000 1.085 68 I CA 0.096 61.337 61.300 -0.097 0.000 1.403 68 I CB 0.726 38.667 38.000 -0.098 0.000 1.409 68 I HN 0.013 nan 8.210 nan 0.000 0.557 69 I N 5.376 125.928 120.570 -0.029 0.000 2.542 69 I HA 0.143 4.314 4.170 0.000 0.000 0.278 69 I C -0.386 175.717 176.117 -0.023 0.000 1.069 69 I CA 0.026 61.312 61.300 -0.022 0.000 1.100 69 I CB 1.206 39.196 38.000 -0.017 0.000 1.204 69 I HN 0.405 nan 8.210 nan 0.000 0.470 70 S N 5.497 121.178 115.700 -0.032 0.000 2.456 70 S HA 0.596 5.067 4.470 0.000 0.000 0.316 70 S C -0.279 174.309 174.600 -0.021 0.000 1.089 70 S CA -0.495 57.689 58.200 -0.028 0.000 1.101 70 S CB 1.071 64.248 63.200 -0.038 0.000 0.995 70 S HN 0.343 nan 8.310 nan 0.000 0.468 71 V N 4.303 124.216 119.914 -0.003 0.000 2.348 71 V HA 0.640 4.760 4.120 0.000 0.000 0.270 71 V C -0.257 175.825 176.094 -0.019 0.000 1.037 71 V CA -0.836 61.474 62.300 0.016 0.000 0.872 71 V CB 0.416 32.276 31.823 0.062 0.000 1.002 71 V HN 0.739 nan 8.190 nan 0.000 0.464 72 N N 3.404 122.087 118.700 -0.029 0.000 2.432 72 N HA 0.775 5.516 4.740 0.000 0.000 0.292 72 N C 0.654 176.148 175.510 -0.026 0.000 1.193 72 N CA 0.506 53.535 53.050 -0.036 0.000 0.878 72 N CB 1.811 40.274 38.487 -0.041 0.000 1.252 72 N HN 1.207 nan 8.380 nan 0.000 0.520 73 G N 0.581 109.372 108.800 -0.016 0.000 2.552 73 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 73 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 73 G C 0.873 175.791 174.900 0.031 0.000 1.234 73 G CA 0.861 45.968 45.100 0.011 0.000 0.944 73 G HN 0.784 nan 8.290 nan 0.000 0.568 74 A N -0.609 122.250 122.820 0.064 0.000 2.024 74 A HA 0.247 4.567 4.320 0.000 0.000 0.220 74 A C 2.975 180.589 177.584 0.051 0.000 1.164 74 A CA 3.338 55.447 52.037 0.119 0.000 0.643 74 A CB -0.956 18.071 19.000 0.046 0.000 0.806 74 A HN 2.358 nan 8.150 nan 0.000 0.451 75 A N -0.167 122.624 122.820 -0.049 0.000 2.019 75 A HA 0.166 4.487 4.320 0.000 0.000 0.219 75 A C 2.322 179.771 177.584 -0.224 0.000 1.164 75 A CA 1.696 53.600 52.037 -0.222 0.000 0.644 75 A CB -0.814 18.172 19.000 -0.024 0.000 0.805 75 A HN 1.136 nan 8.150 nan 0.000 0.449 76 A N -1.419 121.330 122.820 -0.117 0.000 2.178 76 A HA -0.157 4.164 4.320 0.000 0.000 0.218 76 A C 1.735 179.194 177.584 -0.210 0.000 1.157 76 A CA 1.213 53.159 52.037 -0.152 0.000 0.689 76 A CB -0.854 18.050 19.000 -0.161 0.000 0.787 76 A HN 0.710 nan 8.150 nan 0.000 0.465 77 H N -2.204 116.768 119.070 -0.163 0.000 2.551 77 H HA 0.038 4.595 4.556 0.000 0.000 0.266 77 H C 1.203 176.426 175.328 -0.175 0.000 0.964 77 H CA 1.083 57.047 56.048 -0.139 0.000 1.180 77 H CB 0.272 29.959 29.762 -0.125 0.000 1.408 77 H HN 0.584 nan 8.280 nan 0.000 0.563 78 C N 0.126 119.311 119.300 -0.192 0.000 3.230 78 C HA 0.628 5.088 4.460 0.000 0.000 0.300 78 C C 1.280 176.219 174.990 -0.086 0.000 1.292 78 C CA -0.133 58.735 59.018 -0.250 0.000 1.707 78 C CB 0.033 27.306 27.740 -0.779 0.000 2.181 78 C HN 0.471 nan 8.230 nan 0.000 0.655 79 A N 0.226 123.009 122.820 -0.063 0.000 2.549 79 A HA 0.778 5.098 4.320 0.000 0.000 0.297 79 A C -0.731 176.853 177.584 0.000 0.000 1.061 79 A CA -0.051 52.006 52.037 0.034 0.000 0.690 79 A CB 1.082 20.159 19.000 0.129 0.000 1.287 79 A HN 0.177 nan 8.150 nan 0.000 0.402 80 S N -0.329 115.380 115.700 0.014 0.000 2.599 80 S HA 0.588 5.058 4.470 0.000 0.000 0.294 80 S C -0.301 174.303 174.600 0.007 0.000 1.094 80 S CA -0.621 57.577 58.200 -0.002 0.000 0.931 80 S CB 1.725 64.923 63.200 -0.004 0.000 1.093 80 S HN 0.843 nan 8.310 nan 0.000 0.488 81 V N 2.300 122.213 119.914 -0.002 0.000 2.557 81 V HA 0.361 4.481 4.120 0.000 0.000 0.301 81 V C 1.478 177.577 176.094 0.008 0.000 1.026 81 V CA 1.936 64.237 62.300 0.002 0.000 1.137 81 V CB -0.092 31.728 31.823 -0.004 0.000 0.917 81 V HN 1.338 nan 8.190 nan 0.000 0.484 82 G N 3.983 112.790 108.800 0.012 0.000 2.307 82 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 82 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 82 G C -0.018 174.896 174.900 0.022 0.000 1.005 82 G CA -0.069 45.041 45.100 0.016 0.000 0.634 82 G HN 0.649 nan 8.290 nan 0.000 0.496 83 D N 1.534 121.950 120.400 0.027 0.000 2.443 83 D HA 0.386 5.026 4.640 0.000 0.000 0.239 83 D C 0.785 177.106 176.300 0.035 0.000 1.136 83 D CA 0.211 54.234 54.000 0.038 0.000 0.879 83 D CB 0.682 41.514 40.800 0.053 0.000 1.195 83 D HN 0.173 nan 8.370 nan 0.000 0.443 84 I N 2.658 123.254 120.570 0.043 0.000 2.331 84 I HA 0.213 4.383 4.170 0.000 0.000 0.292 84 I C 0.495 176.643 176.117 0.051 0.000 0.998 84 I CA -0.630 60.693 61.300 0.039 0.000 1.267 84 I CB 0.705 38.734 38.000 0.049 0.000 1.386 84 I HN 0.091 nan 8.210 nan 0.000 0.476 85 V N 5.283 125.213 119.914 0.027 0.000 3.102 85 V HA 0.688 4.808 4.120 0.000 0.000 0.312 85 V C -0.623 175.472 176.094 0.001 0.000 1.135 85 V CA -0.863 61.456 62.300 0.031 0.000 1.022 85 V CB 2.812 34.638 31.823 0.006 0.000 1.056 85 V HN 0.456 nan 8.190 nan 0.000 0.436 86 I N 2.276 122.852 120.570 0.010 0.000 2.436 86 I HA 0.532 4.702 4.170 0.000 0.000 0.289 86 I C -0.838 175.136 176.117 -0.239 0.000 1.010 86 I CA -0.446 60.840 61.300 -0.023 0.000 1.098 86 I CB 1.908 40.013 38.000 0.175 0.000 1.266 86 I HN 0.509 nan 8.210 nan 0.000 0.434 87 I N 5.835 126.242 120.570 -0.272 0.000 2.362 87 I HA 0.668 4.839 4.170 0.000 0.000 0.289 87 I C -0.001 175.883 176.117 -0.389 0.000 0.994 87 I CA -0.340 60.736 61.300 -0.373 0.000 1.158 87 I CB 1.667 39.518 38.000 -0.248 0.000 1.315 87 I HN 0.600 nan 8.210 nan 0.000 0.451 88 A N 4.574 127.064 122.820 -0.550 0.000 2.435 88 A HA 0.858 5.179 4.320 0.000 0.000 0.304 88 A C -0.506 176.896 177.584 -0.304 0.000 1.064 88 A CA -0.536 51.226 52.037 -0.458 0.000 0.727 88 A CB 1.918 20.552 19.000 -0.609 0.000 1.284 88 A HN 0.672 nan 8.150 nan 0.000 0.415 89 S N 0.442 115.973 115.700 -0.282 0.000 2.542 89 S HA 0.892 5.362 4.470 0.000 0.000 0.293 89 S C -1.162 173.287 174.600 -0.251 0.000 1.089 89 S CA -0.469 57.661 58.200 -0.115 0.000 0.961 89 S CB 0.935 64.100 63.200 -0.059 0.000 1.062 89 S HN 0.520 nan 8.310 nan 0.000 0.483 90 F N 1.145 121.087 119.950 -0.013 0.000 2.532 90 F HA 0.711 5.239 4.527 0.000 0.000 0.321 90 F C 0.136 175.905 175.800 -0.053 0.000 1.089 90 F CA -0.728 57.265 58.000 -0.012 0.000 0.926 90 F CB 2.402 41.409 39.000 0.012 0.000 1.168 90 F HN 0.706 nan 8.300 nan 0.000 0.459 91 V N -1.343 118.592 119.914 0.036 0.000 3.074 91 V HA 0.921 5.041 4.120 0.000 0.000 0.314 91 V C -0.510 175.518 176.094 -0.111 0.000 1.117 91 V CA -0.911 61.345 62.300 -0.073 0.000 1.014 91 V CB 1.534 33.240 31.823 -0.195 0.000 1.057 91 V HN 0.818 nan 8.190 nan 0.000 0.438 92 T N 0.809 115.295 114.554 -0.113 0.000 2.918 92 T HA 0.877 5.227 4.350 0.000 0.000 0.286 92 T C -0.456 174.155 174.700 -0.150 0.000 1.026 92 T CA -0.594 61.442 62.100 -0.107 0.000 1.031 92 T CB 1.612 70.446 68.868 -0.056 0.000 1.046 92 T HN 1.659 nan 8.240 nan 0.000 0.479 93 M N -0.520 119.000 119.600 -0.133 0.000 2.732 93 M HA 0.613 5.093 4.480 0.000 0.000 0.272 93 M C -3.270 172.989 176.300 -0.067 0.000 1.203 93 M CA -1.918 53.310 55.300 -0.119 0.000 0.841 93 M CB 0.508 32.993 32.600 -0.192 0.000 1.685 93 M HN 0.317 nan 8.290 nan 0.000 0.492 94 P HA 0.180 nan 4.420 nan 0.000 0.269 94 P C -0.291 177.005 177.300 -0.005 0.000 1.215 94 P CA 0.042 63.132 63.100 -0.016 0.000 0.780 94 P CB 0.521 32.217 31.700 -0.006 0.000 0.898 95 D N 0.769 121.171 120.400 0.003 0.000 2.133 95 D HA -0.241 4.399 4.640 0.000 0.000 0.192 95 D C 1.615 177.932 176.300 0.028 0.000 1.001 95 D CA 1.632 55.641 54.000 0.015 0.000 0.844 95 D CB -0.028 40.781 40.800 0.014 0.000 0.944 95 D HN 0.612 nan 8.370 nan 0.000 0.447 96 E N -0.061 120.155 120.200 0.027 0.000 2.077 96 E HA -0.251 4.099 4.350 0.000 0.000 0.193 96 E C 2.012 178.645 176.600 0.054 0.000 0.989 96 E CA 1.129 57.551 56.400 0.037 0.000 0.800 96 E CB -0.119 29.599 29.700 0.030 0.000 0.746 96 E HN 0.424 nan 8.360 nan 0.000 0.452 97 E N -0.332 119.900 120.200 0.053 0.000 2.106 97 E HA -0.172 4.179 4.350 0.000 0.000 0.192 97 E C 1.937 178.614 176.600 0.128 0.000 0.984 97 E CA 0.797 57.248 56.400 0.086 0.000 0.806 97 E CB -0.110 29.624 29.700 0.057 0.000 0.750 97 E HN 0.348 nan 8.360 nan 0.000 0.458 98 A N 1.321 124.188 122.820 0.078 0.000 1.940 98 A HA -0.184 4.137 4.320 0.000 0.000 0.219 98 A C 2.116 179.794 177.584 0.157 0.000 1.176 98 A CA 1.380 53.477 52.037 0.099 0.000 0.631 98 A CB -0.457 18.566 19.000 0.039 0.000 0.814 98 A HN 0.168 nan 8.150 nan 0.000 0.446 99 R N -0.721 119.846 120.500 0.111 0.000 2.189 99 R HA -0.069 4.271 4.340 0.000 0.000 0.223 99 R C 1.456 177.821 176.300 0.108 0.000 1.092 99 R CA 1.564 57.723 56.100 0.098 0.000 0.989 99 R CB -0.255 30.085 30.300 0.065 0.000 0.876 99 R HN 0.726 nan 8.270 nan 0.000 0.457 100 T N -3.666 110.967 114.554 0.132 0.000 3.085 100 T HA 0.041 4.392 4.350 0.000 0.000 0.264 100 T C 0.137 174.918 174.700 0.135 0.000 1.019 100 T CA -0.617 61.546 62.100 0.106 0.000 0.910 100 T CB 0.022 68.939 68.868 0.080 0.000 1.059 100 T HN 0.230 nan 8.240 nan 0.000 0.542 101 W N 2.857 124.164 121.300 0.011 0.000 2.216 101 W HA 0.402 5.062 4.660 0.000 0.000 0.326 101 W C -0.399 176.123 176.519 0.005 0.000 1.319 101 W CA -0.521 56.829 57.345 0.008 0.000 1.213 101 W CB 0.476 29.944 29.460 0.012 0.000 1.171 101 W HN 0.084 nan 8.180 nan 0.000 0.557 102 R N 7.465 127.355 120.500 -1.015 0.000 2.409 102 R HA 0.363 4.703 4.340 0.000 0.000 0.313 102 R C -2.409 173.266 176.300 -1.042 0.000 0.953 102 R CA -1.611 54.039 56.100 -0.749 0.000 0.849 102 R CB 1.519 31.552 30.300 -0.444 0.000 1.171 102 R HN 0.220 nan 8.270 nan 0.000 0.458 103 P HA 0.102 nan 4.420 nan 0.000 0.272 103 P C -1.093 176.083 177.300 -0.207 0.000 1.223 103 P CA -0.375 62.591 63.100 -0.223 0.000 0.784 103 P CB 0.607 32.298 31.700 -0.014 0.000 0.923 104 N N 1.183 119.813 118.700 -0.117 0.000 2.437 104 N HA 0.222 4.962 4.740 0.000 0.000 0.243 104 N C -0.963 174.477 175.510 -0.117 0.000 1.041 104 N CA -0.101 52.883 53.050 -0.110 0.000 0.940 104 N CB 0.743 39.194 38.487 -0.059 0.000 1.133 104 N HN 0.088 nan 8.380 nan 0.000 0.506 105 V N 1.119 120.940 119.914 -0.155 0.000 2.555 105 V HA 0.731 4.852 4.120 0.000 0.000 0.302 105 V C -0.036 175.854 176.094 -0.339 0.000 1.038 105 V CA -0.919 61.223 62.300 -0.264 0.000 0.887 105 V CB 1.622 33.252 31.823 -0.321 0.000 0.991 105 V HN 0.667 nan 8.190 nan 0.000 0.434 106 A N 4.115 126.688 122.820 -0.411 0.000 2.343 106 A HA 0.877 5.198 4.320 0.000 0.000 0.316 106 A C -1.537 175.668 177.584 -0.632 0.000 1.104 106 A CA -0.451 51.320 52.037 -0.444 0.000 0.768 106 A CB 0.937 19.747 19.000 -0.316 0.000 1.213 106 A HN 0.705 nan 8.150 nan 0.000 0.456 107 Y N 0.556 120.594 120.300 -0.437 0.000 2.446 107 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 107 Y C -0.441 175.084 175.900 -0.626 0.000 1.055 107 Y CA -0.367 57.547 58.100 -0.310 0.000 1.101 107 Y CB 1.695 40.053 38.460 -0.169 0.000 1.221 107 Y HN 0.605 nan 8.280 nan 0.000 0.460 108 F N 0.439 120.406 119.950 0.028 0.000 2.611 108 F HA 0.627 5.155 4.527 0.000 0.000 0.324 108 F C -0.347 175.451 175.800 -0.003 0.000 1.061 108 F CA -1.075 56.896 58.000 -0.049 0.000 0.954 108 F CB 2.261 41.174 39.000 -0.144 0.000 1.301 108 F HN 0.535 nan 8.300 nan 0.000 0.482 109 E N -0.463 119.843 120.200 0.176 0.000 2.437 109 E HA 0.613 4.963 4.350 0.000 0.000 0.280 109 E C 0.130 176.790 176.600 0.101 0.000 1.044 109 E CA -0.822 55.642 56.400 0.107 0.000 0.826 109 E CB 1.518 31.251 29.700 0.054 0.000 1.358 109 E HN 0.872 nan 8.360 nan 0.000 0.459 110 G N 1.874 110.717 108.800 0.072 0.000 2.672 110 G HA2 -0.410 3.550 3.960 0.000 0.000 0.324 110 G HA3 -0.410 3.550 3.960 0.000 0.000 0.324 110 G C 0.201 175.146 174.900 0.075 0.000 1.286 110 G CA 0.847 45.985 45.100 0.064 0.000 1.004 110 G HN 0.814 nan 8.290 nan 0.000 0.548 111 D N 2.078 122.524 120.400 0.078 0.000 2.885 111 D HA 0.257 4.897 4.640 0.000 0.000 0.234 111 D C 0.878 177.258 176.300 0.132 0.000 1.129 111 D CA 0.452 54.503 54.000 0.086 0.000 0.991 111 D CB -1.205 39.639 40.800 0.073 0.000 1.137 111 D HN 0.451 nan 8.370 nan 0.000 0.459 112 N N 1.182 119.968 118.700 0.142 0.000 2.725 112 N HA -0.256 4.484 4.740 0.000 0.000 0.251 112 N C -0.775 174.933 175.510 0.331 0.000 1.031 112 N CA 0.603 53.776 53.050 0.204 0.000 0.720 112 N CB -1.014 37.596 38.487 0.205 0.000 0.930 112 N HN 0.514 nan 8.380 nan 0.000 0.543 113 E N 0.464 120.809 120.200 0.242 0.000 2.130 113 E HA 0.300 4.651 4.350 0.000 0.000 0.284 113 E C 0.273 176.893 176.600 0.033 0.000 1.018 113 E CA -0.393 56.098 56.400 0.151 0.000 0.817 113 E CB 0.580 30.331 29.700 0.085 0.000 1.078 113 E HN 0.319 nan 8.360 nan 0.000 0.396 114 M N 4.021 123.565 119.600 -0.093 0.000 2.241 114 M HA 0.277 4.757 4.480 0.000 0.000 0.335 114 M C -0.725 175.414 176.300 -0.268 0.000 1.122 114 M CA 0.143 55.157 55.300 -0.476 0.000 1.164 114 M CB 0.491 32.830 32.600 -0.435 0.000 1.459 114 M HN 0.418 nan 8.290 nan 0.000 0.461 115 K N 0.000 120.217 120.400 -0.305 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 115 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543