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 1sws_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 16 G C 0.000 174.775 174.900 -0.208 0.000 0.946 16 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 17 I N 2.350 122.677 120.570 -0.405 0.000 2.406 17 I HA 0.090 4.266 4.170 0.009 0.000 0.249 17 I C 1.145 177.273 176.117 0.019 0.000 1.122 17 I CA 0.881 61.991 61.300 -0.316 0.000 1.431 17 I CB -0.128 37.519 38.000 -0.589 0.000 1.087 17 I HN 0.039 nan 8.210 nan 0.000 0.424 18 T N 1.797 116.300 114.554 -0.086 0.000 2.933 18 T HA 0.376 4.731 4.350 0.009 0.000 0.306 18 T C 0.313 175.003 174.700 -0.015 0.000 1.045 18 T CA 0.893 62.969 62.100 -0.040 0.000 1.143 18 T CB 0.350 69.176 68.868 -0.070 0.000 1.003 18 T HN 0.670 nan 8.240 nan 0.000 0.540 19 G N 2.245 111.029 108.800 -0.026 0.000 2.325 19 G HA2 0.251 4.217 3.960 0.009 0.000 0.285 19 G HA3 0.251 4.217 3.960 0.009 0.000 0.285 19 G C -0.935 173.831 174.900 -0.224 0.000 1.303 19 G CA -0.924 44.080 45.100 -0.161 0.000 0.970 19 G HN 0.710 nan 8.290 nan 0.000 0.490 20 T N 0.726 115.029 114.554 -0.418 0.000 2.779 20 T HA 0.614 4.970 4.350 0.009 0.000 0.280 20 T C -1.190 173.135 174.700 -0.626 0.000 0.987 20 T CA 0.114 61.981 62.100 -0.388 0.000 0.966 20 T CB 0.839 69.552 68.868 -0.258 0.000 0.933 20 T HN 0.470 nan 8.240 nan 0.000 0.442 21 W N 2.451 123.414 121.300 -0.562 0.000 2.736 21 W HA 0.615 5.280 4.660 0.007 0.000 0.335 21 W C -0.805 175.568 176.519 -0.244 0.000 1.059 21 W CA -0.946 56.074 57.345 -0.542 0.000 1.226 21 W CB 1.029 29.761 29.460 -1.213 0.000 1.416 21 W HN 0.544 nan 8.180 nan 0.000 0.505 22 Y N 4.712 125.102 120.300 0.151 0.000 2.409 22 Y HA 0.443 4.999 4.550 0.010 0.000 0.343 22 Y C -0.410 175.685 175.900 0.325 0.000 0.973 22 Y CA -1.659 56.552 58.100 0.186 0.000 1.064 22 Y CB 1.121 39.616 38.460 0.058 0.000 1.207 22 Y HN 0.542 nan 8.280 nan 0.000 0.452 23 N N 4.534 123.096 118.700 -0.229 0.000 2.453 23 N HA 0.145 4.890 4.740 0.009 0.000 0.290 23 N C 0.351 175.406 175.510 -0.759 0.000 1.250 23 N CA -0.508 52.236 53.050 -0.510 0.000 0.815 23 N CB 1.462 39.604 38.487 -0.576 0.000 1.381 23 N HN 0.789 nan 8.380 nan 0.000 0.510 24 Q N 0.519 120.034 119.800 -0.474 0.000 2.047 24 Q HA -0.198 4.147 4.340 0.009 0.000 0.211 24 Q C 1.727 177.635 176.000 -0.153 0.000 1.005 24 Q CA 1.297 56.922 55.803 -0.297 0.000 0.866 24 Q CB -0.818 27.837 28.738 -0.138 0.000 0.938 24 Q HN 0.625 nan 8.270 nan 0.000 0.414 25 L N 0.198 121.374 121.223 -0.079 0.000 2.137 25 L HA -0.177 4.168 4.340 0.009 0.000 0.213 25 L C 1.514 178.431 176.870 0.078 0.000 1.085 25 L CA 2.085 56.934 54.840 0.014 0.000 0.760 25 L CB -0.962 41.121 42.059 0.040 0.000 0.893 25 L HN 0.773 nan 8.230 nan 0.000 0.434 26 G N -1.427 107.449 108.800 0.126 0.000 2.151 26 G HA2 -0.174 3.791 3.960 0.009 0.000 0.140 26 G HA3 -0.174 3.791 3.960 0.009 0.000 0.140 26 G C 0.157 175.216 174.900 0.266 0.000 1.020 26 G CA 0.078 45.345 45.100 0.278 0.000 0.688 26 G HN 0.261 nan 8.290 nan 0.000 0.500 27 S N 0.250 116.090 115.700 0.233 0.000 2.585 27 S HA 0.780 5.256 4.470 0.009 0.000 0.277 27 S C 0.188 174.917 174.600 0.214 0.000 1.241 27 S CA 0.146 58.481 58.200 0.225 0.000 1.041 27 S CB 1.678 65.079 63.200 0.335 0.000 0.987 27 S HN 0.356 nan 8.310 nan 0.000 0.512 28 T N 3.226 117.796 114.554 0.027 0.000 2.893 28 T HA 0.681 5.036 4.350 0.009 0.000 0.291 28 T C -1.181 173.387 174.700 -0.220 0.000 1.028 28 T CA -0.476 61.615 62.100 -0.015 0.000 0.995 28 T CB 0.633 69.505 68.868 0.007 0.000 1.051 28 T HN 0.479 nan 8.240 nan 0.000 0.470 29 F N 1.231 121.006 119.950 -0.292 0.000 2.578 29 F HA 0.810 5.342 4.527 0.008 0.000 0.311 29 F C -1.487 174.200 175.800 -0.189 0.000 1.094 29 F CA -1.514 56.254 58.000 -0.387 0.000 0.923 29 F CB 0.941 39.566 39.000 -0.625 0.000 1.230 29 F HN 0.346 nan 8.300 nan 0.000 0.450 30 I N 4.687 125.273 120.570 0.025 0.000 2.330 30 I HA 0.603 4.779 4.170 0.009 0.000 0.289 30 I C -0.979 175.158 176.117 0.034 0.000 1.001 30 I CA -1.148 60.145 61.300 -0.011 0.000 1.193 30 I CB 1.544 39.524 38.000 -0.034 0.000 1.345 30 I HN 0.658 nan 8.210 nan 0.000 0.461 31 V N 5.337 125.274 119.914 0.039 0.000 2.925 31 V HA 0.520 4.645 4.120 0.009 0.000 0.311 31 V C -0.426 175.646 176.094 -0.037 0.000 1.104 31 V CA -0.066 62.226 62.300 -0.014 0.000 0.954 31 V CB 2.736 34.532 31.823 -0.045 0.000 1.022 31 V HN 0.760 nan 8.190 nan 0.000 0.427 32 T N 5.710 120.228 114.554 -0.060 0.000 2.756 32 T HA 0.679 5.035 4.350 0.009 0.000 0.290 32 T C -0.129 174.524 174.700 -0.079 0.000 0.985 32 T CA 0.129 62.193 62.100 -0.059 0.000 0.955 32 T CB 1.187 70.034 68.868 -0.035 0.000 0.930 32 T HN 1.089 nan 8.240 nan 0.000 0.451 33 A N 3.209 125.954 122.820 -0.124 0.000 2.269 33 A HA 0.719 5.044 4.320 0.009 0.000 0.302 33 A C 0.813 178.408 177.584 0.019 0.000 1.266 33 A CA -0.619 51.318 52.037 -0.167 0.000 0.894 33 A CB 0.207 18.869 19.000 -0.563 0.000 1.147 33 A HN 0.898 nan 8.150 nan 0.000 0.537 34 G N 0.369 109.257 108.800 0.148 0.000 2.504 34 G HA2 0.485 4.451 3.960 0.009 0.000 0.288 34 G HA3 0.485 4.451 3.960 0.009 0.000 0.288 34 G C 0.996 176.007 174.900 0.185 0.000 1.182 34 G CA 0.087 45.266 45.100 0.131 0.000 0.894 34 G HN 1.229 nan 8.290 nan 0.000 0.521 35 A N 0.466 123.348 122.820 0.103 0.000 2.015 35 A HA -0.026 4.299 4.320 0.009 0.000 0.219 35 A C 1.828 179.431 177.584 0.032 0.000 1.163 35 A CA 1.872 53.960 52.037 0.084 0.000 0.646 35 A CB -0.253 18.775 19.000 0.047 0.000 0.806 35 A HN 0.639 nan 8.150 nan 0.000 0.448 36 D N -1.403 119.010 120.400 0.021 0.000 2.378 36 D HA 0.191 4.837 4.640 0.009 0.000 0.227 36 D C 1.185 177.435 176.300 -0.082 0.000 1.012 36 D CA 0.872 54.860 54.000 -0.021 0.000 0.905 36 D CB -0.873 39.928 40.800 0.001 0.000 0.895 36 D HN 0.758 nan 8.370 nan 0.000 0.532 37 G N -0.529 108.169 108.800 -0.169 0.000 2.159 37 G HA2 -0.184 3.782 3.960 0.009 0.000 0.256 37 G HA3 -0.184 3.782 3.960 0.009 0.000 0.256 37 G C 0.443 175.334 174.900 -0.016 0.000 0.977 37 G CA 0.199 45.046 45.100 -0.422 0.000 0.652 37 G HN 0.851 nan 8.290 nan 0.000 0.531 38 A N -0.455 122.444 122.820 0.131 0.000 2.354 38 A HA 0.787 5.113 4.320 0.009 0.000 0.269 38 A C -0.254 177.453 177.584 0.204 0.000 1.109 38 A CA -0.125 51.996 52.037 0.141 0.000 0.800 38 A CB 1.024 20.070 19.000 0.076 0.000 1.045 38 A HN 0.961 nan 8.150 nan 0.000 0.489 39 L N 2.191 123.491 121.223 0.128 0.000 2.325 39 L HA 0.649 4.994 4.340 0.009 0.000 0.281 39 L C 0.369 177.231 176.870 -0.012 0.000 1.004 39 L CA 0.453 55.314 54.840 0.034 0.000 0.823 39 L CB 1.881 43.961 42.059 0.034 0.000 1.236 39 L HN 0.933 nan 8.230 nan 0.000 0.415 40 T N 0.499 115.024 114.554 -0.047 0.000 2.909 40 T HA 0.990 5.346 4.350 0.009 0.000 0.299 40 T C -0.283 174.373 174.700 -0.073 0.000 1.073 40 T CA -0.090 61.982 62.100 -0.047 0.000 0.999 40 T CB 2.180 71.037 68.868 -0.017 0.000 1.098 40 T HN 0.953 nan 8.240 nan 0.000 0.477 41 G N 0.765 109.526 108.800 -0.065 0.000 2.404 41 G HA2 0.509 4.475 3.960 0.009 0.000 0.253 41 G HA3 0.509 4.475 3.960 0.009 0.000 0.253 41 G C -1.322 173.562 174.900 -0.027 0.000 1.253 41 G CA -0.360 44.708 45.100 -0.053 0.000 0.917 41 G HN 0.975 nan 8.290 nan 0.000 0.480 42 T N -0.150 114.403 114.554 -0.002 0.000 2.912 42 T HA 0.560 4.915 4.350 0.009 0.000 0.299 42 T C -1.821 172.946 174.700 0.111 0.000 1.052 42 T CA -0.222 61.913 62.100 0.058 0.000 0.996 42 T CB 1.988 70.888 68.868 0.052 0.000 1.070 42 T HN 0.522 nan 8.240 nan 0.000 0.465 43 Y N 3.209 123.552 120.300 0.071 0.000 2.335 43 Y HA 0.527 5.082 4.550 0.008 0.000 0.339 43 Y C 0.510 176.579 175.900 0.282 0.000 0.987 43 Y CA -0.226 57.973 58.100 0.164 0.000 1.140 43 Y CB 0.618 39.164 38.460 0.143 0.000 1.173 43 Y HN 0.746 nan 8.280 nan 0.000 0.486 49 N N 0.663 119.338 118.700 -0.042 0.000 2.530 49 N HA 0.412 5.157 4.740 0.009 0.000 0.273 49 N C 1.388 176.830 175.510 -0.114 0.000 1.173 49 N CA 0.195 53.196 53.050 -0.082 0.000 0.967 49 N CB 2.020 40.450 38.487 -0.096 0.000 1.109 49 N HN 0.031 nan 8.380 nan 0.000 0.453 50 A N 1.819 124.538 122.820 -0.168 0.000 1.978 50 A HA -0.219 4.106 4.320 0.009 0.000 0.220 50 A C 1.779 179.175 177.584 -0.313 0.000 1.170 50 A CA 1.328 53.261 52.037 -0.174 0.000 0.636 50 A CB -0.504 18.420 19.000 -0.127 0.000 0.810 50 A HN 0.864 nan 8.150 nan 0.000 0.448 51 E N -0.569 119.316 120.200 -0.525 0.000 2.481 51 E HA 0.045 4.401 4.350 0.009 0.000 0.195 51 E C 1.114 177.617 176.600 -0.161 0.000 1.047 51 E CA 0.919 57.038 56.400 -0.468 0.000 0.867 51 E CB -0.357 29.010 29.700 -0.555 0.000 0.858 51 E HN 0.348 nan 8.360 nan 0.000 0.513 52 S N 0.312 115.947 115.700 -0.108 0.000 2.540 52 S HA 0.137 4.613 4.470 0.009 0.000 0.218 52 S C 0.440 175.080 174.600 0.067 0.000 0.977 52 S CA -0.470 57.765 58.200 0.057 0.000 0.918 52 S CB 0.016 63.270 63.200 0.090 0.000 0.806 52 S HN 0.096 nan 8.310 nan 0.000 0.496 53 R N 1.153 121.554 120.500 -0.165 0.000 2.229 53 R HA 0.460 4.806 4.340 0.009 0.000 0.328 53 R C -1.701 174.421 176.300 -0.298 0.000 1.009 53 R CA -0.129 55.920 56.100 -0.084 0.000 0.864 53 R CB 0.293 30.565 30.300 -0.046 0.000 1.085 53 R HN 0.142 nan 8.270 nan 0.000 0.453 54 Y N 2.023 122.446 120.300 0.206 0.000 2.536 54 Y HA 0.382 4.937 4.550 0.009 0.000 0.347 54 Y C -0.213 175.722 175.900 0.059 0.000 1.000 54 Y CA -1.222 56.954 58.100 0.126 0.000 1.051 54 Y CB 1.787 40.300 38.460 0.089 0.000 1.259 54 Y HN 0.136 nan 8.280 nan 0.000 0.468 55 V N 4.294 124.300 119.914 0.152 0.000 2.614 55 V HA 0.204 4.329 4.120 0.009 0.000 0.291 55 V C -0.261 175.848 176.094 0.025 0.000 1.049 55 V CA -0.258 62.082 62.300 0.067 0.000 1.038 55 V CB 0.611 32.458 31.823 0.041 0.000 0.980 55 V HN 0.562 nan 8.190 nan 0.000 0.481 56 L N 3.729 124.950 121.223 -0.002 0.000 2.342 56 L HA 0.989 5.335 4.340 0.009 0.000 0.271 56 L C -0.424 176.430 176.870 -0.027 0.000 1.008 56 L CA 0.042 54.864 54.840 -0.030 0.000 0.818 56 L CB 2.321 44.295 42.059 -0.141 0.000 1.296 56 L HN 0.557 nan 8.230 nan 0.000 0.427 57 T N 1.239 115.807 114.554 0.024 0.000 2.916 57 T HA 0.916 5.272 4.350 0.009 0.000 0.305 57 T C -0.526 174.238 174.700 0.108 0.000 1.119 57 T CA 0.106 62.227 62.100 0.036 0.000 1.008 57 T CB 1.404 70.289 68.868 0.030 0.000 1.129 57 T HN 1.337 nan 8.240 nan 0.000 0.480 58 G N 2.519 111.382 108.800 0.105 0.000 2.554 58 G HA2 0.688 4.654 3.960 0.009 0.000 0.306 58 G HA3 0.688 4.654 3.960 0.009 0.000 0.306 58 G C -2.011 172.974 174.900 0.142 0.000 1.320 58 G CA -0.800 44.399 45.100 0.165 0.000 0.800 58 G HN 0.713 nan 8.290 nan 0.000 0.481 59 R N -1.051 119.550 120.500 0.168 0.000 2.771 59 R HA 0.621 4.967 4.340 0.009 0.000 0.274 59 R C -1.595 174.853 176.300 0.247 0.000 0.987 59 R CA -0.703 55.493 56.100 0.160 0.000 0.908 59 R CB 1.858 32.201 30.300 0.072 0.000 1.213 59 R HN 0.877 nan 8.270 nan 0.000 0.468 60 Y N -2.255 118.069 120.300 0.040 0.000 2.588 60 Y HA 0.401 4.955 4.550 0.007 0.000 0.343 60 Y C -0.738 175.184 175.900 0.036 0.000 1.065 60 Y CA -1.664 56.462 58.100 0.044 0.000 1.038 60 Y CB 1.025 39.501 38.460 0.027 0.000 1.297 60 Y HN 0.439 nan 8.280 nan 0.000 0.467 61 D N 1.631 122.032 120.400 0.003 0.000 2.348 61 D HA 0.086 4.731 4.640 0.009 0.000 0.259 61 D C 0.764 176.968 176.300 -0.160 0.000 1.296 61 D CA 0.637 54.589 54.000 -0.081 0.000 0.931 61 D CB 0.716 41.545 40.800 0.048 0.000 1.067 61 D HN 0.689 nan 8.370 nan 0.000 0.503 62 S N 2.304 117.762 115.700 -0.404 0.000 2.603 62 S HA 0.209 4.685 4.470 0.009 0.000 0.220 62 S C 0.778 175.354 174.600 -0.039 0.000 0.967 62 S CA -0.105 57.918 58.200 -0.296 0.000 0.920 62 S CB 0.264 63.233 63.200 -0.385 0.000 0.773 62 S HN 0.457 nan 8.310 nan 0.000 0.529 63 A N 2.377 125.187 122.820 -0.017 0.000 3.266 63 A HA 0.590 4.916 4.320 0.009 0.000 0.310 63 A C -2.777 174.831 177.584 0.041 0.000 1.066 63 A CA -1.287 50.763 52.037 0.022 0.000 0.839 63 A CB 0.412 19.415 19.000 0.005 0.000 1.192 63 A HN 0.333 nan 8.150 nan 0.000 0.496 64 P HA 0.366 nan 4.420 nan 0.000 0.270 64 P C 0.504 177.843 177.300 0.065 0.000 1.223 64 P CA 0.059 63.209 63.100 0.083 0.000 0.785 64 P CB 0.719 32.494 31.700 0.125 0.000 0.923 65 A N 1.722 124.577 122.820 0.058 0.000 2.555 65 A HA 0.150 4.476 4.320 0.009 0.000 0.233 65 A C 0.608 178.223 177.584 0.052 0.000 1.060 65 A CA 0.554 52.620 52.037 0.048 0.000 0.759 65 A CB -0.782 18.244 19.000 0.044 0.000 0.995 65 A HN 0.524 nan 8.150 nan 0.000 0.506 66 T N 1.718 116.298 114.554 0.043 0.000 3.326 66 T HA 0.358 4.713 4.350 0.009 0.000 0.274 66 T C -0.316 174.406 174.700 0.036 0.000 1.608 66 T CA 0.340 62.466 62.100 0.043 0.000 1.433 66 T CB -0.344 68.546 68.868 0.038 0.000 1.034 66 T HN 0.789 nan 8.240 nan 0.000 0.694 67 D N -0.612 119.810 120.400 0.037 0.000 2.538 67 D HA 0.247 4.893 4.640 0.009 0.000 0.241 67 D C 1.369 177.686 176.300 0.029 0.000 1.297 67 D CA 0.069 54.087 54.000 0.030 0.000 0.804 67 D CB -0.147 40.669 40.800 0.027 0.000 1.122 67 D HN 0.421 nan 8.370 nan 0.000 0.519 68 G N -0.091 108.729 108.800 0.034 0.000 2.195 68 G HA2 -0.236 3.730 3.960 0.009 0.000 0.224 68 G HA3 -0.236 3.730 3.960 0.009 0.000 0.224 68 G C 0.370 175.290 174.900 0.033 0.000 0.990 68 G CA 0.064 45.182 45.100 0.030 0.000 0.639 68 G HN 0.381 nan 8.290 nan 0.000 0.514 69 S N 0.594 116.318 115.700 0.040 0.000 2.584 69 S HA 0.552 5.027 4.470 0.009 0.000 0.270 69 S C 1.208 175.844 174.600 0.059 0.000 1.346 69 S CA 0.235 58.462 58.200 0.046 0.000 1.018 69 S CB 1.175 64.404 63.200 0.049 0.000 0.899 69 S HN 1.213 nan 8.310 nan 0.000 0.542 70 G N 0.707 109.544 108.800 0.062 0.000 2.588 70 G HA2 0.425 4.390 3.960 0.009 0.000 0.278 70 G HA3 0.425 4.390 3.960 0.009 0.000 0.278 70 G C -0.694 174.287 174.900 0.135 0.000 1.307 70 G CA -0.502 44.650 45.100 0.085 0.000 1.016 70 G HN 0.589 nan 8.290 nan 0.000 0.503 71 T N 0.627 115.305 114.554 0.206 0.000 2.749 71 T HA 0.566 4.921 4.350 0.009 0.000 0.287 71 T C 0.481 175.314 174.700 0.222 0.000 0.970 71 T CA -0.049 62.194 62.100 0.237 0.000 0.980 71 T CB 1.261 70.329 68.868 0.332 0.000 0.924 71 T HN 0.795 nan 8.240 nan 0.000 0.456 72 A N 4.447 127.371 122.820 0.174 0.000 2.388 72 A HA 0.777 5.102 4.320 0.009 0.000 0.257 72 A C 0.053 177.753 177.584 0.194 0.000 1.095 72 A CA -0.549 51.581 52.037 0.155 0.000 0.791 72 A CB -0.006 19.058 19.000 0.107 0.000 1.029 72 A HN 0.969 nan 8.150 nan 0.000 0.489 73 L N -0.369 120.969 121.223 0.192 0.000 2.720 73 L HA 1.016 5.362 4.340 0.009 0.000 0.261 73 L C -0.377 176.612 176.870 0.198 0.000 1.046 73 L CA -0.570 54.407 54.840 0.229 0.000 0.886 73 L CB 1.757 43.973 42.059 0.261 0.000 1.493 73 L HN 1.055 nan 8.230 nan 0.000 0.407 74 G N -0.095 108.840 108.800 0.225 0.000 2.720 74 G HA2 0.667 4.633 3.960 0.009 0.000 0.295 74 G HA3 0.667 4.633 3.960 0.009 0.000 0.295 74 G C -2.414 172.652 174.900 0.278 0.000 1.437 74 G CA -0.280 44.913 45.100 0.155 0.000 0.886 74 G HN 1.221 nan 8.290 nan 0.000 0.509 75 W N -0.382 120.951 121.300 0.055 0.000 3.025 75 W HA 0.820 5.485 4.660 0.007 0.000 0.343 75 W C -1.077 175.501 176.519 0.097 0.000 1.246 75 W CA -1.252 56.093 57.345 -0.000 0.000 1.178 75 W CB 1.015 30.377 29.460 -0.163 0.000 1.463 75 W HN 0.607 nan 8.180 nan 0.000 0.578 76 T N 1.645 116.356 114.554 0.261 0.000 2.893 76 T HA 0.649 5.005 4.350 0.009 0.000 0.291 76 T C -1.483 173.285 174.700 0.114 0.000 1.028 76 T CA -0.642 61.530 62.100 0.120 0.000 0.995 76 T CB 1.881 70.760 68.868 0.020 0.000 1.051 76 T HN 0.451 nan 8.240 nan 0.000 0.470 77 V N 1.914 121.795 119.914 -0.055 0.000 2.577 77 V HA 0.743 4.869 4.120 0.009 0.000 0.303 77 V C -0.224 175.484 176.094 -0.644 0.000 1.042 77 V CA -0.991 61.075 62.300 -0.389 0.000 0.872 77 V CB 1.676 33.061 31.823 -0.730 0.000 0.998 77 V HN 1.109 nan 8.190 nan 0.000 0.423 78 A N 4.044 126.583 122.820 -0.468 0.000 2.260 78 A HA 0.573 4.899 4.320 0.009 0.000 0.308 78 A C -0.605 176.745 177.584 -0.390 0.000 1.254 78 A CA -0.424 51.398 52.037 -0.360 0.000 0.874 78 A CB 0.181 19.111 19.000 -0.117 0.000 1.153 78 A HN 0.938 nan 8.150 nan 0.000 0.527 79 W N 2.806 124.016 121.300 -0.149 0.000 1.395 79 W HA 0.350 5.015 4.660 0.008 0.000 0.451 79 W C 0.745 177.260 176.519 -0.007 0.000 0.619 79 W CA -0.024 57.120 57.345 -0.335 0.000 2.212 79 W CB 0.099 29.318 29.460 -0.402 0.000 1.537 79 W HN 0.630 nan 8.180 nan 0.000 0.275 80 K N 2.760 123.361 120.400 0.335 0.000 2.443 80 K HA 0.293 4.618 4.320 0.009 0.000 0.252 80 K C -0.369 176.444 176.600 0.354 0.000 0.933 80 K CA -0.543 55.931 56.287 0.313 0.000 0.792 80 K CB 0.956 33.543 32.500 0.146 0.000 1.185 80 K HN 0.183 nan 8.250 nan 0.000 0.425 81 N N 1.484 120.329 118.700 0.242 0.000 3.479 81 N HA 0.199 4.944 4.740 0.009 0.000 0.336 81 N C -0.160 175.335 175.510 -0.025 0.000 1.623 81 N CA -0.655 52.431 53.050 0.060 0.000 0.759 81 N CB -0.155 38.261 38.487 -0.119 0.000 2.016 81 N HN 0.505 nan 8.380 nan 0.000 0.637 82 N N -1.206 117.395 118.700 -0.166 0.000 2.396 82 N HA -0.001 4.745 4.740 0.009 0.000 0.180 82 N C 0.499 175.702 175.510 -0.511 0.000 1.028 82 N CA 1.278 54.083 53.050 -0.407 0.000 0.893 82 N CB -0.393 37.703 38.487 -0.651 0.000 0.967 82 N HN 0.474 nan 8.380 nan 0.000 0.440 83 Y N 0.062 120.352 120.300 -0.017 0.000 2.524 83 Y HA 0.316 4.872 4.550 0.009 0.000 0.270 83 Y C 0.892 176.806 175.900 0.024 0.000 1.094 83 Y CA -0.200 57.898 58.100 -0.003 0.000 1.276 83 Y CB 0.442 38.891 38.460 -0.019 0.000 1.130 83 Y HN -0.026 nan 8.280 nan 0.000 0.536 84 R N -0.012 120.600 120.500 0.186 0.000 2.733 84 R HA 0.405 4.751 4.340 0.009 0.000 0.272 84 R C -1.996 174.395 176.300 0.152 0.000 1.029 84 R CA -0.809 55.382 56.100 0.152 0.000 0.888 84 R CB 1.230 31.634 30.300 0.174 0.000 1.251 84 R HN -0.045 nan 8.270 nan 0.000 0.464 85 N N -0.238 118.486 118.700 0.041 0.000 2.533 85 N HA 0.391 5.136 4.740 0.009 0.000 0.289 85 N C -0.784 174.591 175.510 -0.225 0.000 1.103 85 N CA -0.047 52.958 53.050 -0.076 0.000 0.877 85 N CB 2.088 40.454 38.487 -0.203 0.000 1.419 85 N HN 0.714 nan 8.380 nan 0.000 0.517 86 A N 2.179 124.949 122.820 -0.084 0.000 2.275 86 A HA 0.144 4.470 4.320 0.009 0.000 0.212 86 A C 0.035 177.614 177.584 -0.008 0.000 1.201 86 A CA 0.099 52.093 52.037 -0.072 0.000 0.843 86 A CB -0.512 18.460 19.000 -0.046 0.000 0.873 86 A HN 0.785 nan 8.150 nan 0.000 0.492 87 H N 0.413 119.532 119.070 0.082 0.000 2.677 87 H HA -0.153 4.408 4.556 0.009 0.000 0.321 87 H C 0.171 175.531 175.328 0.054 0.000 1.171 87 H CA 0.842 56.924 56.048 0.057 0.000 1.139 87 H CB -2.074 27.707 29.762 0.032 0.000 1.515 87 H HN 0.821 nan 8.280 nan 0.000 0.423 88 S N -1.998 113.810 115.700 0.181 0.000 2.636 88 S HA 0.921 5.397 4.470 0.009 0.000 0.268 88 S C -0.799 173.906 174.600 0.174 0.000 1.159 88 S CA -0.527 57.769 58.200 0.160 0.000 0.815 88 S CB 2.812 66.096 63.200 0.141 0.000 1.130 88 S HN 0.967 nan 8.310 nan 0.000 0.471 89 A N 0.320 123.202 122.820 0.104 0.000 2.547 89 A HA 0.828 5.154 4.320 0.009 0.000 0.297 89 A C -0.707 176.833 177.584 -0.072 0.000 1.056 89 A CA -0.646 51.351 52.037 -0.066 0.000 0.688 89 A CB 1.694 20.637 19.000 -0.096 0.000 1.282 89 A HN 0.814 nan 8.150 nan 0.000 0.400 90 T N 1.919 116.338 114.554 -0.225 0.000 2.856 90 T HA 0.743 5.099 4.350 0.009 0.000 0.283 90 T C -0.123 174.289 174.700 -0.479 0.000 1.008 90 T CA -0.015 61.842 62.100 -0.406 0.000 0.997 90 T CB 1.390 69.833 68.868 -0.709 0.000 0.992 90 T HN 1.036 nan 8.240 nan 0.000 0.454 91 T N 0.291 114.558 114.554 -0.478 0.000 2.841 91 T HA 0.629 4.985 4.350 0.009 0.000 0.283 91 T C -1.062 173.335 174.700 -0.504 0.000 1.000 91 T CA -0.888 61.003 62.100 -0.349 0.000 0.977 91 T CB 1.178 69.941 68.868 -0.174 0.000 0.979 91 T HN 0.525 nan 8.240 nan 0.000 0.446 92 W N 1.629 122.592 121.300 -0.561 0.000 2.475 92 W HA 0.591 5.255 4.660 0.007 0.000 0.317 92 W C -0.055 176.162 176.519 -0.503 0.000 1.046 92 W CA -0.849 56.115 57.345 -0.634 0.000 1.215 92 W CB 2.192 30.801 29.460 -1.419 0.000 1.335 92 W HN 0.684 nan 8.180 nan 0.000 0.471 93 S N 1.909 117.582 115.700 -0.045 0.000 2.561 93 S HA 0.865 5.340 4.470 0.009 0.000 0.303 93 S C -0.081 174.557 174.600 0.063 0.000 1.110 93 S CA -0.002 58.197 58.200 -0.001 0.000 1.034 93 S CB 1.269 64.466 63.200 -0.006 0.000 1.010 93 S HN 0.766 nan 8.310 nan 0.000 0.482 94 G N 2.854 111.711 108.800 0.096 0.000 2.450 94 G HA2 0.516 4.481 3.960 0.009 0.000 0.273 94 G HA3 0.516 4.481 3.960 0.009 0.000 0.273 94 G C -2.129 172.863 174.900 0.153 0.000 1.221 94 G CA -0.634 44.546 45.100 0.134 0.000 0.900 94 G HN 0.849 nan 8.290 nan 0.000 0.483 95 Q N -1.301 118.602 119.800 0.171 0.000 2.418 95 Q HA 0.604 4.949 4.340 0.009 0.000 0.282 95 Q C -1.955 174.167 176.000 0.204 0.000 1.044 95 Q CA -1.057 54.854 55.803 0.181 0.000 0.813 95 Q CB 2.675 31.495 28.738 0.136 0.000 1.428 95 Q HN 0.762 nan 8.270 nan 0.000 0.402 96 Y N 1.368 121.720 120.300 0.086 0.000 2.313 96 Y HA 0.544 5.103 4.550 0.014 0.000 0.332 96 Y C -1.425 174.537 175.900 0.104 0.000 1.071 96 Y CA -0.568 57.574 58.100 0.069 0.000 1.169 96 Y CB 1.388 39.870 38.460 0.037 0.000 1.192 96 Y HN 0.483 nan 8.280 nan 0.000 0.487 97 V N 7.459 127.062 119.914 -0.517 0.000 2.378 97 V HA 0.509 4.634 4.120 0.009 0.000 0.288 97 V C 0.705 176.383 176.094 -0.693 0.000 1.016 97 V CA -0.456 61.568 62.300 -0.460 0.000 0.840 97 V CB 0.842 32.573 31.823 -0.153 0.000 0.994 97 V HN 1.083 nan 8.190 nan 0.000 0.431 98 G N 2.700 111.135 108.800 -0.607 0.000 2.570 98 G HA2 0.661 4.627 3.960 0.009 0.000 0.276 98 G HA3 0.661 4.627 3.960 0.009 0.000 0.276 98 G C 0.318 175.161 174.900 -0.095 0.000 1.346 98 G CA 0.382 45.301 45.100 -0.302 0.000 1.034 98 G HN 1.581 nan 8.290 nan 0.000 0.512 99 G N -2.784 106.018 108.800 0.003 0.000 2.353 99 G HA2 0.447 4.413 3.960 0.009 0.000 0.615 99 G HA3 0.447 4.413 3.960 0.009 0.000 0.615 99 G C 0.570 175.486 174.900 0.027 0.000 1.280 99 G CA 0.384 45.492 45.100 0.013 0.000 1.000 99 G HN 1.620 nan 8.290 nan 0.000 0.516 100 A N -1.156 121.675 122.820 0.018 0.000 2.123 100 A HA 0.446 4.771 4.320 0.009 0.000 0.214 100 A C 1.124 178.714 177.584 0.010 0.000 1.152 100 A CA 1.805 53.849 52.037 0.011 0.000 0.728 100 A CB 0.031 19.035 19.000 0.006 0.000 0.814 100 A HN 0.468 nan 8.150 nan 0.000 0.464 101 E N 1.038 121.250 120.200 0.019 0.000 2.989 101 E HA 0.474 4.829 4.350 0.009 0.000 0.224 101 E C -0.432 176.199 176.600 0.051 0.000 1.175 101 E CA -0.245 56.175 56.400 0.033 0.000 1.300 101 E CB 0.241 29.961 29.700 0.033 0.000 1.422 101 E HN 0.431 nan 8.360 nan 0.000 0.439 102 A N 2.803 125.663 122.820 0.067 0.000 2.425 102 A HA 0.417 4.742 4.320 0.009 0.000 0.249 102 A C 0.379 178.135 177.584 0.285 0.000 1.084 102 A CA -0.094 52.012 52.037 0.116 0.000 0.781 102 A CB 0.387 19.520 19.000 0.221 0.000 1.019 102 A HN 0.460 nan 8.150 nan 0.000 0.490 103 R N 1.213 121.875 120.500 0.270 0.000 2.799 103 R HA 0.737 5.083 4.340 0.009 0.000 0.270 103 R C -1.787 174.676 176.300 0.271 0.000 1.010 103 R CA -0.791 55.551 56.100 0.404 0.000 0.916 103 R CB 1.328 31.773 30.300 0.242 0.000 1.228 103 R HN 0.469 nan 8.270 nan 0.000 0.469 104 I N 1.788 122.520 120.570 0.270 0.000 2.389 104 I HA 0.284 4.459 4.170 0.009 0.000 0.288 104 I C -0.766 175.549 176.117 0.330 0.000 0.999 104 I CA -0.850 60.571 61.300 0.201 0.000 1.129 104 I CB 1.827 39.836 38.000 0.015 0.000 1.288 104 I HN 0.403 nan 8.210 nan 0.000 0.444 105 N N 4.983 123.837 118.700 0.257 0.000 2.400 105 N HA 0.522 5.267 4.740 0.009 0.000 0.288 105 N C -0.584 175.085 175.510 0.265 0.000 1.024 105 N CA -0.366 52.832 53.050 0.246 0.000 0.894 105 N CB 2.263 40.845 38.487 0.159 0.000 1.173 105 N HN 0.625 nan 8.380 nan 0.000 0.487 106 T N -1.222 113.523 114.554 0.317 0.000 2.903 106 T HA 0.401 4.757 4.350 0.009 0.000 0.299 106 T C -0.778 174.081 174.700 0.266 0.000 1.093 106 T CA -0.921 61.371 62.100 0.319 0.000 1.002 106 T CB 2.318 71.491 68.868 0.508 0.000 1.127 106 T HN 0.165 nan 8.240 nan 0.000 0.488 107 Q N 1.539 121.432 119.800 0.154 0.000 2.266 107 Q HA 0.476 4.822 4.340 0.009 0.000 0.261 107 Q C -0.871 175.135 176.000 0.011 0.000 0.985 107 Q CA -0.696 55.121 55.803 0.023 0.000 0.873 107 Q CB 2.411 31.119 28.738 -0.049 0.000 1.306 107 Q HN 0.896 nan 8.270 nan 0.000 0.447 108 W N 1.713 122.917 121.300 -0.160 0.000 3.031 108 W HA 0.682 5.347 4.660 0.009 0.000 0.337 108 W C -1.917 174.417 176.519 -0.309 0.000 1.187 108 W CA -0.992 56.120 57.345 -0.388 0.000 1.166 108 W CB 0.786 29.797 29.460 -0.749 0.000 1.437 108 W HN 0.379 nan 8.180 nan 0.000 0.551 109 L N 4.214 125.461 121.223 0.040 0.000 2.349 109 L HA 0.440 4.785 4.340 0.009 0.000 0.278 109 L C -0.451 176.454 176.870 0.058 0.000 0.996 109 L CA -0.986 53.878 54.840 0.041 0.000 0.825 109 L CB 2.003 44.028 42.059 -0.056 0.000 1.243 109 L HN 0.332 nan 8.230 nan 0.000 0.412 110 L N 3.425 124.746 121.223 0.163 0.000 2.294 110 L HA 0.538 4.883 4.340 0.009 0.000 0.283 110 L C -0.761 176.125 176.870 0.026 0.000 1.015 110 L CA 0.204 55.074 54.840 0.050 0.000 0.831 110 L CB 1.560 43.642 42.059 0.039 0.000 1.217 110 L HN 0.580 nan 8.230 nan 0.000 0.420 111 T N 3.302 117.856 114.554 -0.000 0.000 2.794 111 T HA 0.436 4.792 4.350 0.009 0.000 0.280 111 T C 0.048 174.753 174.700 0.008 0.000 0.987 111 T CA -0.246 61.850 62.100 -0.007 0.000 0.993 111 T CB 1.438 70.296 68.868 -0.017 0.000 0.939 111 T HN 0.647 nan 8.240 nan 0.000 0.449 112 S N 1.413 117.110 115.700 -0.005 0.000 2.565 112 S HA 0.623 5.099 4.470 0.009 0.000 0.290 112 S C 0.706 175.306 174.600 0.001 0.000 1.150 112 S CA -0.880 57.326 58.200 0.010 0.000 1.058 112 S CB 1.358 64.554 63.200 -0.007 0.000 1.032 112 S HN 0.891 nan 8.310 nan 0.000 0.510 113 G N 2.135 110.948 108.800 0.021 0.000 2.354 113 G HA2 0.448 4.413 3.960 0.009 0.000 0.266 113 G HA3 0.448 4.413 3.960 0.009 0.000 0.266 113 G C 0.094 174.976 174.900 -0.031 0.000 1.242 113 G CA -0.285 44.809 45.100 -0.011 0.000 0.923 113 G HN 0.678 nan 8.290 nan 0.000 0.476 114 T N -0.663 113.868 114.554 -0.039 0.000 2.916 114 T HA 0.725 5.081 4.350 0.009 0.000 0.292 114 T C 0.606 175.288 174.700 -0.031 0.000 1.064 114 T CA -0.282 61.792 62.100 -0.043 0.000 1.011 114 T CB 1.546 70.378 68.868 -0.060 0.000 1.152 114 T HN 0.710 nan 8.240 nan 0.000 0.510 115 T N -0.326 114.214 114.554 -0.023 0.000 2.766 115 T HA 0.240 4.595 4.350 0.009 0.000 0.295 115 T C 1.085 175.790 174.700 0.009 0.000 1.024 115 T CA -0.297 61.799 62.100 -0.007 0.000 1.018 115 T CB 0.242 69.110 68.868 0.001 0.000 1.002 115 T HN 0.704 nan 8.240 nan 0.000 0.532 116 E N 1.019 121.230 120.200 0.018 0.000 2.130 116 E HA -0.106 4.249 4.350 0.009 0.000 0.196 116 E C 2.307 178.945 176.600 0.064 0.000 0.998 116 E CA 1.543 57.963 56.400 0.034 0.000 0.806 116 E CB -0.742 28.975 29.700 0.027 0.000 0.738 116 E HN 0.778 nan 8.360 nan 0.000 0.459 117 A N 0.806 123.666 122.820 0.066 0.000 2.014 117 A HA -0.063 4.263 4.320 0.009 0.000 0.218 117 A C 1.510 179.200 177.584 0.176 0.000 1.163 117 A CA 1.051 53.155 52.037 0.111 0.000 0.652 117 A CB -0.019 19.030 19.000 0.083 0.000 0.808 117 A HN 0.084 nan 8.150 nan 0.000 0.449 118 N N -0.474 118.273 118.700 0.080 0.000 2.230 118 N HA 0.253 4.999 4.740 0.009 0.000 0.202 118 N C 1.316 176.742 175.510 -0.140 0.000 1.119 118 N CA 0.727 53.755 53.050 -0.036 0.000 0.851 118 N CB 0.258 38.695 38.487 -0.083 0.000 0.990 118 N HN 0.397 nan 8.380 nan 0.000 0.497 119 A N 0.977 123.802 122.820 0.008 0.000 2.019 119 A HA -0.121 4.204 4.320 0.009 0.000 0.219 119 A C 1.906 179.487 177.584 -0.005 0.000 1.164 119 A CA 0.805 52.839 52.037 -0.004 0.000 0.644 119 A CB -0.842 18.188 19.000 0.051 0.000 0.805 119 A HN 0.628 nan 8.150 nan 0.000 0.449 120 W N 1.224 122.520 121.300 -0.007 0.000 2.425 120 W HA -0.065 4.600 4.660 0.009 0.000 0.277 120 W C 0.779 177.293 176.519 -0.008 0.000 1.231 120 W CA 1.155 58.495 57.345 -0.009 0.000 1.248 120 W CB -0.456 28.999 29.460 -0.009 0.000 1.117 120 W HN 0.475 nan 8.180 nan 0.000 0.568 121 K N 1.503 121.300 120.400 -1.005 0.000 2.814 121 K HA 0.279 4.605 4.320 0.009 0.000 0.213 121 K C 0.965 177.305 176.600 -0.434 0.000 1.113 121 K CA 0.464 56.220 56.287 -0.885 0.000 1.145 121 K CB -0.034 31.656 32.500 -1.350 0.000 0.948 121 K HN -0.034 nan 8.250 nan 0.000 0.464 122 S N -0.779 114.768 115.700 -0.255 0.000 2.548 122 S HA 0.037 4.513 4.470 0.009 0.000 0.215 122 S C 0.295 174.836 174.600 -0.098 0.000 0.976 122 S CA -0.230 57.878 58.200 -0.154 0.000 0.908 122 S CB 0.069 63.211 63.200 -0.098 0.000 0.781 122 S HN 0.208 nan 8.310 nan 0.000 0.519 123 T N 2.591 117.090 114.554 -0.093 0.000 2.890 123 T HA 0.529 4.885 4.350 0.009 0.000 0.295 123 T C -0.681 173.990 174.700 -0.048 0.000 0.993 123 T CA -0.568 61.502 62.100 -0.051 0.000 0.979 123 T CB 1.312 70.156 68.868 -0.040 0.000 0.967 123 T HN 0.195 nan 8.240 nan 0.000 0.441 124 L N 3.004 124.222 121.223 -0.007 0.000 2.357 124 L HA 0.790 5.135 4.340 0.009 0.000 0.273 124 L C -0.037 176.788 176.870 -0.074 0.000 1.080 124 L CA -0.902 53.941 54.840 0.004 0.000 0.803 124 L CB 1.409 43.553 42.059 0.143 0.000 1.174 124 L HN 0.313 nan 8.230 nan 0.000 0.443 125 V N 1.584 121.322 119.914 -0.294 0.000 2.823 125 V HA 0.989 5.115 4.120 0.009 0.000 0.312 125 V C -0.148 175.311 176.094 -1.057 0.000 1.072 125 V CA 0.108 62.056 62.300 -0.587 0.000 0.937 125 V CB 1.952 33.569 31.823 -0.345 0.000 1.013 125 V HN 0.884 nan 8.190 nan 0.000 0.430 126 G N 3.448 111.228 108.800 -1.700 0.000 2.619 126 G HA2 0.677 4.642 3.960 0.009 0.000 0.305 126 G HA3 0.677 4.642 3.960 0.009 0.000 0.305 126 G C -1.581 172.624 174.900 -1.159 0.000 1.330 126 G CA -0.076 44.098 45.100 -1.544 0.000 0.789 126 G HN 1.565 nan 8.290 nan 0.000 0.487 127 H N -2.421 116.319 119.070 -0.550 0.000 2.985 127 H HA 0.898 5.460 4.556 0.011 0.000 0.360 127 H C -0.610 174.862 175.328 0.240 0.000 1.221 127 H CA -0.770 55.212 56.048 -0.109 0.000 1.121 127 H CB 2.039 31.753 29.762 -0.081 0.000 1.854 127 H HN 1.344 nan 8.280 nan 0.000 0.551 128 A N 1.241 124.251 122.820 0.318 0.000 2.532 128 A HA 0.549 4.874 4.320 0.009 0.000 0.296 128 A C -1.212 176.432 177.584 0.101 0.000 1.058 128 A CA -0.671 51.455 52.037 0.148 0.000 0.729 128 A CB 1.311 20.421 19.000 0.182 0.000 1.285 128 A HN 0.781 nan 8.150 nan 0.000 0.396 129 T N 1.961 116.496 114.554 -0.032 0.000 2.824 129 T HA 0.684 5.040 4.350 0.009 0.000 0.280 129 T C -0.846 173.785 174.700 -0.116 0.000 0.995 129 T CA 0.117 62.243 62.100 0.044 0.000 1.009 129 T CB 0.317 69.243 68.868 0.098 0.000 0.955 129 T HN 0.342 nan 8.240 nan 0.000 0.452 130 F N 0.941 121.047 119.950 0.259 0.000 2.508 130 F HA 0.552 5.083 4.527 0.007 0.000 0.325 130 F C 0.851 176.909 175.800 0.430 0.000 1.090 130 F CA -0.774 57.409 58.000 0.305 0.000 0.945 130 F CB 2.231 41.445 39.000 0.358 0.000 1.156 130 F HN 0.367 nan 8.300 nan 0.000 0.463 131 T N 2.854 117.736 114.554 0.547 0.000 2.888 131 T HA 0.330 4.686 4.350 0.009 0.000 0.284 131 T C -0.318 174.489 174.700 0.178 0.000 1.017 131 T CA -0.668 61.663 62.100 0.384 0.000 1.022 131 T CB 1.336 70.346 68.868 0.237 0.000 1.013 131 T HN 0.588 nan 8.240 nan 0.000 0.465 132 K N 0.000 120.258 120.400 -0.237 0.000 2.780 132 K HA 0.000 4.326 4.320 0.009 0.000 0.191 132 K CA 0.000 55.822 56.287 -0.775 0.000 0.838 132 K CB 0.000 31.916 32.500 -0.974 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543