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 1shm_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASXXXXST YDMGWFRQAP GKERESVAAI DATA SEQUENCE WGSAGTYYAS SVRGRFTISR DNAKKTVYLQ LKPEDTAVYT cGAGRISWVT DATA SEQUENCE WWGQGTQVTV SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.820 176.094 -0.457 0.000 1.182 2 V CA 0.000 61.869 62.300 -0.719 0.000 1.235 2 V CB 0.000 30.824 31.823 -1.664 0.000 1.184 3 Q N 3.847 123.472 119.800 -0.292 0.000 2.342 3 Q HA 0.817 5.152 4.340 -0.007 0.000 0.267 3 Q C -1.428 174.487 176.000 -0.143 0.000 1.038 3 Q CA -0.711 54.995 55.803 -0.161 0.000 0.832 3 Q CB 2.870 31.547 28.738 -0.101 0.000 1.323 3 Q HN 0.659 nan 8.270 nan 0.000 0.448 4 L N 2.197 123.370 121.223 -0.084 0.000 2.362 4 L HA 0.509 4.844 4.340 -0.007 0.000 0.275 4 L C -0.761 176.096 176.870 -0.022 0.000 0.998 4 L CA -0.883 53.913 54.840 -0.073 0.000 0.820 4 L CB 1.860 43.873 42.059 -0.076 0.000 1.270 4 L HN 0.422 nan 8.230 nan 0.000 0.415 5 Q N 2.351 122.142 119.800 -0.015 0.000 2.309 5 Q HA 0.366 4.702 4.340 -0.007 0.000 0.270 5 Q C -1.153 174.887 176.000 0.068 0.000 1.023 5 Q CA -0.512 55.308 55.803 0.028 0.000 0.758 5 Q CB 1.790 30.539 28.738 0.020 0.000 1.247 5 Q HN 0.465 nan 8.270 nan 0.000 0.455 6 E N 0.907 121.180 120.200 0.122 0.000 2.343 6 E HA 0.657 5.002 4.350 -0.007 0.000 0.269 6 E C -0.660 176.045 176.600 0.176 0.000 1.047 6 E CA -0.035 56.500 56.400 0.225 0.000 0.874 6 E CB 1.135 31.013 29.700 0.297 0.000 1.033 6 E HN 0.666 nan 8.360 nan 0.000 0.409 7 S N -0.106 115.708 115.700 0.192 0.000 2.656 7 S HA 0.722 5.187 4.470 -0.007 0.000 0.273 7 S C 0.560 175.215 174.600 0.092 0.000 1.168 7 S CA -0.406 57.867 58.200 0.121 0.000 0.817 7 S CB 1.567 64.826 63.200 0.099 0.000 1.146 7 S HN 0.936 nan 8.310 nan 0.000 0.475 8 G N -0.520 108.306 108.800 0.044 0.000 2.176 8 G HA2 0.025 3.981 3.960 -0.007 0.000 0.232 8 G HA3 0.025 3.981 3.960 -0.007 0.000 0.232 8 G C 0.719 175.587 174.900 -0.053 0.000 0.986 8 G CA 0.215 45.312 45.100 -0.005 0.000 0.643 8 G HN 1.515 nan 8.290 nan 0.000 0.522 9 G N -0.645 108.138 108.800 -0.029 0.000 2.611 9 G HA2 0.760 4.716 3.960 -0.007 0.000 0.273 9 G HA3 0.760 4.716 3.960 -0.007 0.000 0.273 9 G C 0.789 175.671 174.900 -0.030 0.000 1.305 9 G CA 1.150 46.223 45.100 -0.044 0.000 1.010 9 G HN 1.844 nan 8.290 nan 0.000 0.509 10 G N -1.853 106.933 108.800 -0.024 0.000 2.334 10 G HA2 0.268 4.223 3.960 -0.007 0.000 0.249 10 G HA3 0.268 4.223 3.960 -0.007 0.000 0.249 10 G C -1.518 173.376 174.900 -0.011 0.000 1.327 10 G CA -0.409 44.685 45.100 -0.010 0.000 0.979 10 G HN 1.027 nan 8.290 nan 0.000 0.471 11 L N 0.614 121.832 121.223 -0.009 0.000 2.322 11 L HA 0.868 5.204 4.340 -0.007 0.000 0.281 11 L C -0.764 176.098 176.870 -0.012 0.000 1.014 11 L CA -1.018 53.820 54.840 -0.003 0.000 0.815 11 L CB 1.348 43.409 42.059 0.004 0.000 1.247 11 L HN 0.818 nan 8.230 nan 0.000 0.421 12 V N 4.759 124.666 119.914 -0.012 0.000 3.012 12 V HA 0.308 4.423 4.120 -0.007 0.000 0.307 12 V C -0.666 175.425 176.094 -0.005 0.000 1.166 12 V CA -0.515 61.775 62.300 -0.017 0.000 0.974 12 V CB 2.439 34.240 31.823 -0.037 0.000 1.040 12 V HN 0.931 nan 8.190 nan 0.000 0.428 13 Q N 3.993 123.791 119.800 -0.004 0.000 2.373 13 Q HA 0.657 4.993 4.340 -0.007 0.000 0.255 13 Q C 0.240 176.244 176.000 0.006 0.000 0.980 13 Q CA 0.247 56.052 55.803 0.002 0.000 0.882 13 Q CB 1.418 30.156 28.738 0.001 0.000 1.249 13 Q HN 1.281 nan 8.270 nan 0.000 0.438 14 A N 2.528 125.356 122.820 0.013 0.000 2.584 14 A HA 0.346 4.661 4.320 -0.007 0.000 0.239 14 A C 1.175 178.769 177.584 0.015 0.000 1.043 14 A CA 0.819 52.867 52.037 0.019 0.000 0.756 14 A CB -0.922 18.091 19.000 0.022 0.000 0.963 14 A HN 1.455 nan 8.150 nan 0.000 0.511 15 G N 1.480 110.292 108.800 0.021 0.000 2.217 15 G HA2 -0.007 3.948 3.960 -0.007 0.000 0.246 15 G HA3 -0.007 3.948 3.960 -0.007 0.000 0.246 15 G C 1.024 175.930 174.900 0.009 0.000 0.990 15 G CA 0.532 45.643 45.100 0.017 0.000 0.627 15 G HN 1.961 nan 8.290 nan 0.000 0.522 16 G N -0.351 108.450 108.800 0.000 0.000 2.553 16 G HA2 0.614 4.569 3.960 -0.007 0.000 0.278 16 G HA3 0.614 4.569 3.960 -0.007 0.000 0.278 16 G C 0.064 174.947 174.900 -0.029 0.000 1.349 16 G CA 0.796 45.887 45.100 -0.015 0.000 1.037 16 G HN 1.025 nan 8.290 nan 0.000 0.508 17 S N -1.706 113.962 115.700 -0.052 0.000 2.632 17 S HA 0.751 5.217 4.470 -0.007 0.000 0.289 17 S C -0.788 173.739 174.600 -0.121 0.000 1.115 17 S CA -0.457 57.690 58.200 -0.089 0.000 0.889 17 S CB 1.754 64.909 63.200 -0.076 0.000 1.116 17 S HN 0.473 nan 8.310 nan 0.000 0.486 18 L N 0.944 122.054 121.223 -0.188 0.000 2.415 18 L HA 0.640 4.976 4.340 -0.007 0.000 0.256 18 L C -0.664 176.069 176.870 -0.229 0.000 1.010 18 L CA -0.702 54.017 54.840 -0.201 0.000 0.826 18 L CB 2.337 44.244 42.059 -0.253 0.000 1.405 18 L HN 0.495 nan 8.230 nan 0.000 0.410 19 R N 1.852 122.245 120.500 -0.178 0.000 2.435 19 R HA 0.577 4.913 4.340 -0.007 0.000 0.308 19 R C -1.543 174.681 176.300 -0.126 0.000 0.975 19 R CA -0.526 55.482 56.100 -0.153 0.000 0.867 19 R CB 1.044 31.296 30.300 -0.080 0.000 1.171 19 R HN 0.527 nan 8.270 nan 0.000 0.470 20 L N 2.478 123.553 121.223 -0.247 0.000 2.350 20 L HA 0.432 4.768 4.340 -0.007 0.000 0.275 20 L C 0.007 176.916 176.870 0.064 0.000 1.099 20 L CA -0.393 54.305 54.840 -0.236 0.000 0.808 20 L CB 1.776 43.371 42.059 -0.774 0.000 1.149 20 L HN 0.581 nan 8.230 nan 0.000 0.442 21 S N 0.940 116.793 115.700 0.254 0.000 2.536 21 S HA 0.483 4.949 4.470 -0.007 0.000 0.298 21 S C -1.086 173.744 174.600 0.383 0.000 1.083 21 S CA -0.568 57.812 58.200 0.300 0.000 0.995 21 S CB 2.020 65.352 63.200 0.221 0.000 1.058 21 S HN 0.716 nan 8.310 nan 0.000 0.488 22 c N 3.339 122.072 118.600 0.221 0.000 2.442 22 c HA 0.813 5.378 4.570 -0.007 0.000 0.335 22 c C -0.051 174.005 174.090 -0.056 0.000 1.134 22 c CA -0.419 55.941 56.329 0.051 0.000 1.344 22 c CB -0.980 41.400 42.510 -0.218 0.000 1.956 22 c HN 0.967 nan 8.230 nan 0.000 0.438 23 A N 4.688 127.486 122.820 -0.037 0.000 2.290 23 A HA 0.824 5.139 4.320 -0.007 0.000 0.310 23 A C 0.177 177.711 177.584 -0.084 0.000 1.202 23 A CA 0.038 52.043 52.037 -0.053 0.000 0.837 23 A CB 0.739 19.728 19.000 -0.018 0.000 1.139 23 A HN 1.807 nan 8.150 nan 0.000 0.509 24 A N 2.496 125.246 122.820 -0.118 0.000 2.292 24 A HA 0.759 5.075 4.320 -0.007 0.000 0.319 24 A C 0.450 177.942 177.584 -0.153 0.000 1.206 24 A CA 0.146 52.082 52.037 -0.168 0.000 0.835 24 A CB 0.457 19.316 19.000 -0.235 0.000 1.164 24 A HN 1.736 nan 8.150 nan 0.000 0.505 31 T N 1.640 115.903 114.554 -0.486 0.000 3.174 31 T HA 0.430 4.776 4.350 -0.007 0.000 0.269 31 T C -0.761 173.734 174.700 -0.342 0.000 1.017 31 T CA -0.284 61.630 62.100 -0.310 0.000 0.899 31 T CB -0.272 68.471 68.868 -0.208 0.000 1.077 31 T HN 0.368 nan 8.240 nan 0.000 0.552 32 Y N 2.380 122.588 120.300 -0.154 0.000 2.359 32 Y HA 0.289 4.834 4.550 -0.008 0.000 0.330 32 Y C 0.879 176.735 175.900 -0.073 0.000 1.143 32 Y CA -1.082 56.986 58.100 -0.054 0.000 1.318 32 Y CB 0.462 38.934 38.460 0.020 0.000 1.234 32 Y HN 0.183 nan 8.280 nan 0.000 0.522 33 D N 3.773 124.326 120.400 0.254 0.000 2.362 33 D HA 0.200 4.836 4.640 -0.007 0.000 0.242 33 D C -0.272 176.227 176.300 0.331 0.000 1.132 33 D CA 0.442 54.589 54.000 0.246 0.000 0.907 33 D CB 0.900 41.694 40.800 -0.011 0.000 1.195 33 D HN 0.473 nan 8.370 nan 0.000 0.429 34 M N 0.585 120.398 119.600 0.354 0.000 2.530 34 M HA 0.571 5.046 4.480 -0.007 0.000 0.307 34 M C 0.099 176.599 176.300 0.332 0.000 1.161 34 M CA -0.686 54.793 55.300 0.298 0.000 0.903 34 M CB 2.848 35.539 32.600 0.151 0.000 1.711 34 M HN 0.397 nan 8.290 nan 0.000 0.451 35 G N 0.977 109.934 108.800 0.262 0.000 2.690 35 G HA2 0.707 4.662 3.960 -0.007 0.000 0.291 35 G HA3 0.707 4.662 3.960 -0.007 0.000 0.291 35 G C -2.665 172.165 174.900 -0.117 0.000 1.403 35 G CA -0.584 44.608 45.100 0.153 0.000 0.864 35 G HN 0.707 nan 8.290 nan 0.000 0.480 36 W N -0.391 120.898 121.300 -0.018 0.000 2.551 36 W HA 0.760 5.418 4.660 -0.003 0.000 0.330 36 W C -0.816 175.559 176.519 -0.240 0.000 1.063 36 W CA -0.460 56.931 57.345 0.078 0.000 1.222 36 W CB 1.939 31.501 29.460 0.170 0.000 1.349 36 W HN 0.307 nan 8.180 nan 0.000 0.536 37 F N 1.288 121.543 119.950 0.507 0.000 2.629 37 F HA 0.663 5.186 4.527 -0.007 0.000 0.316 37 F C -0.004 175.895 175.800 0.166 0.000 1.081 37 F CA -1.521 56.672 58.000 0.322 0.000 0.954 37 F CB 1.949 41.143 39.000 0.323 0.000 1.337 37 F HN 0.248 nan 8.300 nan 0.000 0.474 38 R N 1.034 121.628 120.500 0.157 0.000 2.707 38 R HA 0.724 5.059 4.340 -0.007 0.000 0.272 38 R C -1.987 174.256 176.300 -0.096 0.000 1.011 38 R CA -1.008 54.972 56.100 -0.201 0.000 0.893 38 R CB 2.599 32.438 30.300 -0.768 0.000 1.233 38 R HN 0.742 nan 8.270 nan 0.000 0.464 39 Q N 1.875 121.599 119.800 -0.128 0.000 2.263 39 Q HA 0.552 4.888 4.340 -0.007 0.000 0.262 39 Q C -1.815 174.155 176.000 -0.052 0.000 0.984 39 Q CA -0.556 55.208 55.803 -0.066 0.000 0.813 39 Q CB 2.444 31.143 28.738 -0.065 0.000 1.299 39 Q HN 0.866 nan 8.270 nan 0.000 0.428 40 A N 4.378 127.181 122.820 -0.030 0.000 2.282 40 A HA 0.798 5.113 4.320 -0.007 0.000 0.319 40 A C -2.494 175.085 177.584 -0.007 0.000 1.121 40 A CA -1.595 50.439 52.037 -0.006 0.000 0.836 40 A CB 0.377 19.382 19.000 0.009 0.000 1.146 40 A HN 0.581 nan 8.150 nan 0.000 0.494 41 P HA 0.255 nan 4.420 nan 0.000 0.264 41 P C 0.999 178.295 177.300 -0.007 0.000 1.193 41 P CA 1.892 64.989 63.100 -0.005 0.000 0.763 41 P CB 0.592 32.293 31.700 0.002 0.000 0.810 42 G N 1.690 110.482 108.800 -0.013 0.000 2.205 42 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.261 42 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.261 42 G C 0.166 175.059 174.900 -0.011 0.000 0.980 42 G CA 0.269 45.362 45.100 -0.012 0.000 0.632 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 K N 0.943 121.336 120.400 -0.012 0.000 2.123 43 K HA 0.613 4.928 4.320 -0.007 0.000 0.248 43 K C 0.388 176.978 176.600 -0.017 0.000 0.969 43 K CA -0.684 55.598 56.287 -0.008 0.000 0.882 43 K CB 0.963 33.462 32.500 -0.001 0.000 1.080 43 K HN 0.182 nan 8.250 nan 0.000 0.441 44 E N 1.416 121.610 120.200 -0.010 0.000 2.390 44 E HA 0.042 4.388 4.350 -0.007 0.000 0.261 44 E C -0.206 176.390 176.600 -0.007 0.000 1.076 44 E CA -0.202 56.189 56.400 -0.015 0.000 0.905 44 E CB 0.906 30.605 29.700 -0.002 0.000 0.984 44 E HN 0.333 nan 8.360 nan 0.000 0.427 45 R N 1.736 122.221 120.500 -0.025 0.000 2.537 45 R HA -0.009 4.327 4.340 -0.007 0.000 0.280 45 R C -0.034 176.326 176.300 0.101 0.000 1.058 45 R CA 0.240 56.344 56.100 0.007 0.000 1.057 45 R CB 0.427 30.682 30.300 -0.075 0.000 0.973 45 R HN 0.543 nan 8.270 nan 0.000 0.438 46 E N 2.084 122.381 120.200 0.162 0.000 2.277 46 E HA 0.327 4.673 4.350 -0.007 0.000 0.266 46 E C -1.137 175.662 176.600 0.332 0.000 0.901 46 E CA -1.073 55.459 56.400 0.219 0.000 0.782 46 E CB 1.706 31.488 29.700 0.137 0.000 1.228 46 E HN 0.362 nan 8.360 nan 0.000 0.424 47 S N 1.082 116.979 115.700 0.328 0.000 2.562 47 S HA 0.066 4.532 4.470 -0.007 0.000 0.281 47 S C 0.613 175.306 174.600 0.155 0.000 1.333 47 S CA -0.559 57.735 58.200 0.157 0.000 1.052 47 S CB 1.263 64.619 63.200 0.259 0.000 0.884 47 S HN 0.480 nan 8.310 nan 0.000 0.506 48 V N 1.265 121.226 119.914 0.078 0.000 2.854 48 V HA 0.552 4.667 4.120 -0.007 0.000 0.236 48 V C 0.598 176.769 176.094 0.127 0.000 1.157 48 V CA 1.056 63.460 62.300 0.173 0.000 1.187 48 V CB -0.214 31.800 31.823 0.317 0.000 0.949 48 V HN 0.943 nan 8.190 nan 0.000 0.488 49 A N -0.955 121.926 122.820 0.102 0.000 2.601 49 A HA 0.930 5.246 4.320 -0.007 0.000 0.291 49 A C -1.308 176.324 177.584 0.080 0.000 1.075 49 A CA 0.110 52.128 52.037 -0.031 0.000 0.671 49 A CB 1.416 20.233 19.000 -0.305 0.000 1.277 49 A HN 1.038 nan 8.150 nan 0.000 0.417 50 A N -0.023 122.832 122.820 0.059 0.000 2.606 50 A HA 0.867 5.183 4.320 -0.007 0.000 0.293 50 A C -0.937 176.682 177.584 0.058 0.000 1.082 50 A CA -0.300 51.806 52.037 0.115 0.000 0.685 50 A CB 0.598 19.682 19.000 0.139 0.000 1.284 50 A HN 1.033 nan 8.150 nan 0.000 0.408 51 I N -1.650 118.980 120.570 0.100 0.000 4.162 51 I HA 0.456 4.621 4.170 -0.007 0.000 0.236 51 I C 0.544 176.717 176.117 0.094 0.000 1.052 51 I CA -0.607 60.742 61.300 0.081 0.000 1.457 51 I CB 1.365 39.418 38.000 0.089 0.000 1.329 51 I HN 0.843 nan 8.210 nan 0.000 0.422 52 W N -0.246 121.040 121.300 -0.025 0.000 3.864 52 W HA 0.170 4.825 4.660 -0.008 0.000 0.197 52 W C 1.566 178.075 176.519 -0.017 0.000 1.100 52 W CA 0.751 58.092 57.345 -0.007 0.000 1.557 52 W CB 0.482 29.942 29.460 0.001 0.000 0.673 52 W HN 0.570 nan 8.180 nan 0.000 0.888 53 G N 0.666 109.563 108.800 0.161 0.000 2.394 53 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.215 53 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.215 53 G C 1.465 176.371 174.900 0.010 0.000 1.165 53 G CA 1.674 46.817 45.100 0.071 0.000 0.784 53 G HN 0.199 nan 8.290 nan 0.000 0.535 54 S N -0.890 114.809 115.700 -0.001 0.000 2.517 54 S HA 0.482 4.947 4.470 -0.007 0.000 0.214 54 S C 1.763 176.344 174.600 -0.031 0.000 0.991 54 S CA 1.065 59.256 58.200 -0.015 0.000 0.906 54 S CB 0.259 63.453 63.200 -0.010 0.000 0.789 54 S HN 1.604 nan 8.310 nan 0.000 0.513 55 A N 0.132 122.919 122.820 -0.056 0.000 2.979 55 A HA -0.050 4.265 4.320 -0.007 0.000 0.260 55 A C 0.986 178.552 177.584 -0.029 0.000 1.282 55 A CA 0.876 52.868 52.037 -0.075 0.000 0.971 55 A CB -2.582 16.372 19.000 -0.077 0.000 1.124 55 A HN 1.454 nan 8.150 nan 0.000 0.826 56 G N -0.322 108.472 108.800 -0.010 0.000 2.527 56 G HA2 0.567 4.523 3.960 -0.007 0.000 0.248 56 G HA3 0.567 4.523 3.960 -0.007 0.000 0.248 56 G C 0.239 175.160 174.900 0.037 0.000 1.231 56 G CA 0.836 45.947 45.100 0.018 0.000 0.838 56 G HN 1.659 nan 8.290 nan 0.000 0.570 57 T N -1.729 112.874 114.554 0.082 0.000 2.932 57 T HA 0.628 4.973 4.350 -0.007 0.000 0.289 57 T C -1.125 173.674 174.700 0.166 0.000 1.039 57 T CA -0.822 61.341 62.100 0.104 0.000 1.024 57 T CB 2.003 70.988 68.868 0.196 0.000 1.090 57 T HN 0.656 nan 8.240 nan 0.000 0.496 58 Y N 0.647 120.925 120.300 -0.037 0.000 2.457 58 Y HA 0.643 5.189 4.550 -0.006 0.000 0.343 58 Y C -2.246 173.596 175.900 -0.097 0.000 0.994 58 Y CA -1.532 56.574 58.100 0.010 0.000 1.031 58 Y CB 1.807 40.253 38.460 -0.023 0.000 1.246 58 Y HN 0.817 nan 8.280 nan 0.000 0.449 59 Y N 3.562 123.323 120.300 -0.898 0.000 2.457 59 Y HA 0.723 5.268 4.550 -0.008 0.000 0.343 59 Y C 0.012 175.377 175.900 -0.890 0.000 0.994 59 Y CA -1.041 56.675 58.100 -0.639 0.000 1.031 59 Y CB 2.072 40.364 38.460 -0.279 0.000 1.246 59 Y HN 0.867 nan 8.280 nan 0.000 0.449 60 A N 1.249 123.875 122.820 -0.323 0.000 2.407 60 A HA 0.269 4.585 4.320 -0.007 0.000 0.248 60 A C 1.006 178.540 177.584 -0.084 0.000 1.082 60 A CA 0.106 52.072 52.037 -0.118 0.000 0.785 60 A CB 0.186 19.212 19.000 0.043 0.000 1.020 60 A HN 0.937 nan 8.150 nan 0.000 0.489 61 S N 1.224 116.894 115.700 -0.050 0.000 2.387 61 S HA -0.204 4.261 4.470 -0.007 0.000 0.230 61 S C 2.095 176.653 174.600 -0.071 0.000 1.035 61 S CA 1.874 60.043 58.200 -0.052 0.000 1.014 61 S CB -0.445 62.744 63.200 -0.020 0.000 0.836 61 S HN 1.179 nan 8.310 nan 0.000 0.466 62 S N 1.032 116.694 115.700 -0.063 0.000 2.547 62 S HA -0.002 4.463 4.470 -0.007 0.000 0.235 62 S C 1.390 175.867 174.600 -0.204 0.000 0.980 62 S CA 0.759 58.903 58.200 -0.093 0.000 0.941 62 S CB -0.373 62.796 63.200 -0.052 0.000 0.763 62 S HN 0.618 nan 8.310 nan 0.000 0.532 63 V N -3.153 116.613 119.914 -0.247 0.000 3.382 63 V HA 0.438 4.554 4.120 -0.007 0.000 0.296 63 V C 0.508 176.429 176.094 -0.289 0.000 1.529 63 V CA -0.669 61.338 62.300 -0.488 0.000 1.048 63 V CB -0.322 31.056 31.823 -0.742 0.000 0.878 63 V HN 0.326 nan 8.190 nan 0.000 0.442 64 R N 1.669 122.059 120.500 -0.182 0.000 2.585 64 R HA 0.274 4.610 4.340 -0.007 0.000 0.275 64 R C 1.392 177.579 176.300 -0.187 0.000 1.018 64 R CA 1.555 57.526 56.100 -0.215 0.000 1.072 64 R CB 0.321 30.512 30.300 -0.182 0.000 0.953 64 R HN 1.211 nan 8.270 nan 0.000 0.419 65 G N 3.862 112.541 108.800 -0.201 0.000 2.212 65 G HA2 -0.347 3.608 3.960 -0.007 0.000 0.266 65 G HA3 -0.347 3.608 3.960 -0.007 0.000 0.266 65 G C 0.855 175.720 174.900 -0.059 0.000 0.978 65 G CA 0.752 45.779 45.100 -0.122 0.000 0.632 65 G HN 0.701 nan 8.290 nan 0.000 0.537 66 R N -1.625 118.852 120.500 -0.039 0.000 2.350 66 R HA 0.394 4.729 4.340 -0.007 0.000 0.199 66 R C 0.226 176.749 176.300 0.373 0.000 0.876 66 R CA 0.145 56.305 56.100 0.099 0.000 1.062 66 R CB 0.410 30.732 30.300 0.037 0.000 1.263 66 R HN 0.237 nan 8.270 nan 0.000 0.641 67 F N 0.803 120.773 119.950 0.033 0.000 2.470 67 F HA 0.488 5.009 4.527 -0.009 0.000 0.329 67 F C 0.190 176.096 175.800 0.177 0.000 1.072 67 F CA -1.353 56.698 58.000 0.084 0.000 0.989 67 F CB 1.846 40.917 39.000 0.119 0.000 1.193 67 F HN -0.290 nan 8.300 nan 0.000 0.481 68 T N 3.611 118.375 114.554 0.350 0.000 2.841 68 T HA 0.483 4.829 4.350 -0.007 0.000 0.285 68 T C -0.512 174.359 174.700 0.285 0.000 0.991 68 T CA -0.399 61.914 62.100 0.356 0.000 0.966 68 T CB 1.704 70.682 68.868 0.184 0.000 0.962 68 T HN 0.483 nan 8.240 nan 0.000 0.438 69 I N 3.662 124.415 120.570 0.305 0.000 2.385 69 I HA 0.625 4.791 4.170 -0.007 0.000 0.294 69 I C 0.127 176.372 176.117 0.213 0.000 0.988 69 I CA 0.164 61.588 61.300 0.206 0.000 1.265 69 I CB 0.668 38.720 38.000 0.087 0.000 1.388 69 I HN 0.845 nan 8.210 nan 0.000 0.480 70 S N 6.728 122.577 115.700 0.248 0.000 2.705 70 S HA 0.817 5.282 4.470 -0.007 0.000 0.280 70 S C -0.897 173.865 174.600 0.270 0.000 1.174 70 S CA -1.044 57.280 58.200 0.207 0.000 0.823 70 S CB 2.125 65.430 63.200 0.174 0.000 1.162 70 S HN 0.844 nan 8.310 nan 0.000 0.487 71 R N -0.517 120.095 120.500 0.188 0.000 2.764 71 R HA 0.750 5.085 4.340 -0.007 0.000 0.270 71 R C -2.234 174.188 176.300 0.202 0.000 1.014 71 R CA -0.789 55.415 56.100 0.172 0.000 0.904 71 R CB 1.019 31.207 30.300 -0.185 0.000 1.236 71 R HN 0.535 nan 8.270 nan 0.000 0.466 72 D N 0.380 120.938 120.400 0.264 0.000 2.454 72 D HA 0.182 4.818 4.640 -0.007 0.000 0.247 72 D C -0.352 176.072 176.300 0.206 0.000 1.129 72 D CA -0.528 53.611 54.000 0.232 0.000 0.877 72 D CB 1.456 42.465 40.800 0.349 0.000 1.082 72 D HN 0.711 nan 8.370 nan 0.000 0.537 73 N N 2.591 121.364 118.700 0.121 0.000 2.104 73 N HA -0.176 4.559 4.740 -0.007 0.000 0.190 73 N C 1.756 177.402 175.510 0.227 0.000 1.024 73 N CA 1.882 55.058 53.050 0.209 0.000 0.853 73 N CB 0.189 38.717 38.487 0.067 0.000 1.008 73 N HN 0.449 nan 8.380 nan 0.000 0.424 74 A N 0.257 123.162 122.820 0.142 0.000 1.978 74 A HA -0.125 4.191 4.320 -0.007 0.000 0.220 74 A C 1.843 179.495 177.584 0.114 0.000 1.170 74 A CA 1.393 53.496 52.037 0.111 0.000 0.636 74 A CB -0.257 18.792 19.000 0.081 0.000 0.810 74 A HN 0.318 nan 8.150 nan 0.000 0.448 75 K N -0.872 119.611 120.400 0.138 0.000 2.374 75 K HA 0.101 4.416 4.320 -0.007 0.000 0.196 75 K C -0.406 176.258 176.600 0.107 0.000 1.023 75 K CA 0.188 56.545 56.287 0.118 0.000 1.103 75 K CB 0.193 32.777 32.500 0.140 0.000 0.848 75 K HN 0.466 nan 8.250 nan 0.000 0.528 76 K N 0.904 121.401 120.400 0.162 0.000 3.035 76 K HA -0.151 4.165 4.320 -0.007 0.000 0.262 76 K C -0.716 175.920 176.600 0.060 0.000 1.024 76 K CA 0.677 57.026 56.287 0.104 0.000 0.748 76 K CB -1.995 30.491 32.500 -0.022 0.000 1.247 76 K HN 0.083 nan 8.250 nan 0.000 0.482 77 T N 0.241 114.887 114.554 0.154 0.000 2.861 77 T HA 0.490 4.836 4.350 -0.007 0.000 0.287 77 T C -0.830 173.861 174.700 -0.015 0.000 1.003 77 T CA -0.706 61.380 62.100 -0.025 0.000 0.977 77 T CB 2.535 71.320 68.868 -0.140 0.000 0.996 77 T HN 0.113 nan 8.240 nan 0.000 0.448 78 V N 3.850 123.713 119.914 -0.086 0.000 2.667 78 V HA 0.720 4.836 4.120 -0.007 0.000 0.308 78 V C -1.749 174.321 176.094 -0.041 0.000 1.048 78 V CA -0.612 61.716 62.300 0.047 0.000 0.928 78 V CB 1.268 33.224 31.823 0.222 0.000 1.004 78 V HN 0.876 nan 8.190 nan 0.000 0.444 79 Y N 5.117 125.662 120.300 0.409 0.000 2.485 79 Y HA 0.713 5.260 4.550 -0.004 0.000 0.345 79 Y C -0.435 175.590 175.900 0.207 0.000 0.998 79 Y CA -0.840 57.435 58.100 0.292 0.000 1.059 79 Y CB 2.121 40.666 38.460 0.141 0.000 1.234 79 Y HN 0.534 nan 8.280 nan 0.000 0.461 80 L N 3.237 124.472 121.223 0.020 0.000 2.377 80 L HA 0.461 4.796 4.340 -0.007 0.000 0.270 80 L C -0.752 175.955 176.870 -0.272 0.000 0.991 80 L CA -0.550 54.124 54.840 -0.277 0.000 0.851 80 L CB 1.222 42.716 42.059 -0.942 0.000 1.218 80 L HN 0.667 nan 8.230 nan 0.000 0.420 81 Q N 3.918 123.639 119.800 -0.131 0.000 2.306 81 Q HA 0.828 5.164 4.340 -0.007 0.000 0.241 81 Q C -1.652 174.181 176.000 -0.278 0.000 0.948 81 Q CA 0.113 55.820 55.803 -0.160 0.000 0.886 81 Q CB 1.146 29.852 28.738 -0.054 0.000 1.227 81 Q HN 0.710 nan 8.270 nan 0.000 0.457 82 L N 1.860 123.139 121.223 0.094 0.000 2.731 82 L HA 0.453 4.789 4.340 -0.007 0.000 0.256 82 L C -1.229 175.693 176.870 0.087 0.000 0.947 82 L CA -0.762 54.148 54.840 0.116 0.000 0.914 82 L CB 2.166 44.255 42.059 0.050 0.000 1.470 82 L HN 0.623 nan 8.230 nan 0.000 0.421 83 K N 1.609 122.072 120.400 0.105 0.000 2.395 83 K HA 0.490 4.805 4.320 -0.007 0.000 0.247 83 K C -2.120 174.528 176.600 0.079 0.000 0.973 83 K CA -1.750 54.583 56.287 0.076 0.000 0.828 83 K CB 2.140 34.680 32.500 0.067 0.000 1.272 83 K HN 0.094 nan 8.250 nan 0.000 0.439 84 P HA -0.279 nan 4.420 nan 0.000 0.216 84 P C 0.802 178.145 177.300 0.072 0.000 1.154 84 P CA 1.474 64.608 63.100 0.057 0.000 0.865 84 P CB 0.184 31.909 31.700 0.042 0.000 0.789 85 E N -0.947 119.295 120.200 0.071 0.000 2.482 85 E HA -0.134 4.211 4.350 -0.007 0.000 0.196 85 E C 0.740 177.407 176.600 0.111 0.000 1.047 85 E CA 0.823 57.267 56.400 0.074 0.000 0.869 85 E CB -0.885 28.846 29.700 0.053 0.000 0.836 85 E HN 0.291 nan 8.360 nan 0.000 0.520 86 D N 1.658 122.152 120.400 0.156 0.000 2.348 86 D HA -0.024 4.611 4.640 -0.007 0.000 0.216 86 D C 0.032 176.515 176.300 0.305 0.000 0.970 86 D CA 0.520 54.680 54.000 0.268 0.000 0.889 86 D CB -0.090 40.905 40.800 0.325 0.000 0.912 86 D HN 0.081 nan 8.370 nan 0.000 0.524 87 T N 1.385 116.057 114.554 0.195 0.000 2.871 87 T HA 0.379 4.724 4.350 -0.007 0.000 0.296 87 T C 0.277 175.079 174.700 0.170 0.000 0.998 87 T CA 0.202 62.410 62.100 0.179 0.000 1.162 87 T CB 0.800 69.732 68.868 0.107 0.000 0.947 87 T HN 0.202 nan 8.240 nan 0.000 0.536 88 A N 2.838 125.783 122.820 0.208 0.000 2.481 88 A HA 0.501 4.817 4.320 -0.007 0.000 0.295 88 A C -1.060 176.622 177.584 0.163 0.000 0.986 88 A CA -0.904 51.192 52.037 0.097 0.000 0.617 88 A CB 0.544 19.494 19.000 -0.084 0.000 1.364 88 A HN 0.580 nan 8.150 nan 0.000 0.452 89 V N 1.338 121.295 119.914 0.071 0.000 2.488 89 V HA 0.382 4.498 4.120 -0.007 0.000 0.277 89 V C -0.899 175.252 176.094 0.094 0.000 1.046 89 V CA 0.213 62.592 62.300 0.132 0.000 0.986 89 V CB 0.253 32.120 31.823 0.074 0.000 0.989 89 V HN 0.632 nan 8.190 nan 0.000 0.475 90 Y N 2.656 123.068 120.300 0.185 0.000 2.335 90 Y HA 0.533 5.081 4.550 -0.004 0.000 0.339 90 Y C 0.740 176.898 175.900 0.429 0.000 0.987 90 Y CA -0.362 57.920 58.100 0.302 0.000 1.140 90 Y CB 1.849 40.432 38.460 0.205 0.000 1.173 90 Y HN 0.584 nan 8.280 nan 0.000 0.486 91 T N 2.824 117.732 114.554 0.589 0.000 2.841 91 T HA 0.279 4.625 4.350 -0.007 0.000 0.283 91 T C -0.904 174.099 174.700 0.505 0.000 1.000 91 T CA -0.598 61.799 62.100 0.494 0.000 0.977 91 T CB 1.177 70.239 68.868 0.324 0.000 0.979 91 T HN 0.741 nan 8.240 nan 0.000 0.446 92 c N 2.955 121.617 118.600 0.104 0.000 2.401 92 c HA 0.868 5.434 4.570 -0.007 0.000 0.365 92 c C 0.832 174.877 174.090 -0.074 0.000 1.250 92 c CA 0.045 56.168 56.329 -0.342 0.000 2.131 92 c CB -0.907 41.162 42.510 -0.734 0.000 2.445 92 c HN 1.046 nan 8.230 nan 0.000 0.550 93 G N 2.992 111.694 108.800 -0.163 0.000 2.563 93 G HA2 0.836 4.791 3.960 -0.007 0.000 0.302 93 G HA3 0.836 4.791 3.960 -0.007 0.000 0.302 93 G C -1.406 173.296 174.900 -0.329 0.000 1.301 93 G CA 0.009 44.789 45.100 -0.533 0.000 0.965 93 G HN 1.403 nan 8.290 nan 0.000 0.480 94 A N -0.435 122.187 122.820 -0.329 0.000 2.498 94 A HA 1.053 5.368 4.320 -0.007 0.000 0.298 94 A C 0.249 177.843 177.584 0.018 0.000 1.075 94 A CA 0.133 52.180 52.037 0.017 0.000 0.714 94 A CB 1.904 20.956 19.000 0.087 0.000 1.299 94 A HN 2.316 nan 8.150 nan 0.000 0.407 95 G N 0.533 109.523 108.800 0.315 0.000 2.392 95 G HA2 0.471 4.427 3.960 -0.007 0.000 0.260 95 G HA3 0.471 4.427 3.960 -0.007 0.000 0.260 95 G C -1.730 173.440 174.900 0.451 0.000 1.226 95 G CA -0.851 44.371 45.100 0.203 0.000 0.913 95 G HN 0.682 nan 8.290 nan 0.000 0.483 96 R N 0.248 120.966 120.500 0.363 0.000 2.422 96 R HA 0.392 4.727 4.340 -0.007 0.000 0.307 96 R C -0.537 175.804 176.300 0.068 0.000 1.004 96 R CA -0.651 55.574 56.100 0.207 0.000 0.882 96 R CB 1.639 32.044 30.300 0.175 0.000 1.164 96 R HN 0.442 nan 8.270 nan 0.000 0.489 97 I N 3.119 123.542 120.570 -0.246 0.000 2.671 97 I HA -0.213 3.953 4.170 -0.007 0.000 0.285 97 I C 1.250 177.245 176.117 -0.203 0.000 1.148 97 I CA 0.768 61.770 61.300 -0.497 0.000 1.386 97 I CB 0.417 37.970 38.000 -0.745 0.000 1.406 97 I HN 0.811 nan 8.210 nan 0.000 0.540 98 S N 4.571 120.247 115.700 -0.039 0.000 2.413 98 S HA -0.290 4.176 4.470 -0.007 0.000 0.299 98 S C 1.259 175.821 174.600 -0.063 0.000 1.395 98 S CA 2.013 60.187 58.200 -0.043 0.000 1.381 98 S CB -1.485 61.727 63.200 0.021 0.000 1.679 98 S HN 0.937 nan 8.310 nan 0.000 0.753 99 W N 1.874 123.134 121.300 -0.066 0.000 2.519 99 W HA 0.386 5.041 4.660 -0.009 0.000 0.266 99 W C 0.213 176.609 176.519 -0.204 0.000 1.253 99 W CA 0.298 57.581 57.345 -0.103 0.000 1.274 99 W CB -0.893 28.534 29.460 -0.055 0.000 1.114 99 W HN 0.198 nan 8.180 nan 0.000 0.596 100 V N 3.021 122.402 119.914 -0.888 0.000 2.572 100 V HA -0.026 4.090 4.120 -0.007 0.000 0.291 100 V C 1.131 176.742 176.094 -0.805 0.000 1.039 100 V CA 1.052 62.663 62.300 -1.149 0.000 1.055 100 V CB 1.312 32.034 31.823 -1.835 0.000 0.969 100 V HN 0.076 nan 8.190 nan 0.000 0.482 101 T N 3.178 117.216 114.554 -0.859 0.000 3.038 101 T HA 0.141 4.487 4.350 -0.007 0.000 0.244 101 T C 0.079 174.118 174.700 -1.103 0.000 1.016 101 T CA 0.369 61.832 62.100 -1.062 0.000 1.098 101 T CB 0.252 68.146 68.868 -1.623 0.000 0.954 101 T HN 0.599 nan 8.240 nan 0.000 0.469 102 W N 0.527 121.516 121.300 -0.518 0.000 2.656 102 W HA 0.498 5.153 4.660 -0.008 0.000 0.327 102 W C -1.572 174.628 176.519 -0.531 0.000 1.041 102 W CA -1.934 55.174 57.345 -0.394 0.000 1.229 102 W CB 0.755 30.031 29.460 -0.306 0.000 1.397 102 W HN 0.145 nan 8.180 nan 0.000 0.479 103 W N 0.984 122.275 121.300 -0.015 0.000 2.666 103 W HA 0.565 5.219 4.660 -0.008 0.000 0.334 103 W C 0.726 177.216 176.519 -0.047 0.000 1.051 103 W CA -0.458 56.832 57.345 -0.092 0.000 1.224 103 W CB 1.533 30.904 29.460 -0.148 0.000 1.405 103 W HN 0.388 nan 8.180 nan 0.000 0.513 104 G N 0.584 109.515 108.800 0.219 0.000 2.621 104 G HA2 0.170 4.125 3.960 -0.007 0.000 0.271 104 G HA3 0.170 4.125 3.960 -0.007 0.000 0.271 104 G C 0.571 175.557 174.900 0.142 0.000 1.236 104 G CA -0.454 44.726 45.100 0.133 0.000 0.958 104 G HN 0.678 nan 8.290 nan 0.000 0.512 105 Q N -0.983 118.878 119.800 0.101 0.000 2.432 105 Q HA 0.351 4.686 4.340 -0.007 0.000 0.205 105 Q C 1.025 177.077 176.000 0.085 0.000 0.945 105 Q CA 0.465 56.312 55.803 0.074 0.000 0.924 105 Q CB -0.025 28.746 28.738 0.055 0.000 1.016 105 Q HN 1.424 nan 8.270 nan 0.000 0.503 106 G N 0.053 108.937 108.800 0.140 0.000 2.730 106 G HA2 -0.137 3.818 3.960 -0.007 0.000 0.686 106 G HA3 -0.137 3.818 3.960 -0.007 0.000 0.686 106 G C -0.859 174.150 174.900 0.183 0.000 1.343 106 G CA -0.242 44.968 45.100 0.183 0.000 0.826 106 G HN 0.316 nan 8.290 nan 0.000 0.582 107 T N -0.325 114.367 114.554 0.230 0.000 3.032 107 T HA 0.537 4.883 4.350 -0.007 0.000 0.312 107 T C -0.149 174.667 174.700 0.193 0.000 1.078 107 T CA -0.024 62.185 62.100 0.182 0.000 1.028 107 T CB 1.651 70.622 68.868 0.172 0.000 1.091 107 T HN 1.096 nan 8.240 nan 0.000 0.457 108 Q N 2.881 122.763 119.800 0.136 0.000 2.311 108 Q HA 0.458 4.793 4.340 -0.007 0.000 0.272 108 Q C -1.101 174.969 176.000 0.116 0.000 1.012 108 Q CA 0.146 56.030 55.803 0.136 0.000 0.891 108 Q CB 0.602 29.392 28.738 0.087 0.000 1.201 108 Q HN 0.514 nan 8.270 nan 0.000 0.391 109 V N 4.693 124.703 119.914 0.160 0.000 2.378 109 V HA 0.439 4.555 4.120 -0.007 0.000 0.288 109 V C -0.587 175.564 176.094 0.095 0.000 1.016 109 V CA -0.629 61.709 62.300 0.065 0.000 0.840 109 V CB 1.915 33.699 31.823 -0.066 0.000 0.994 109 V HN 0.889 nan 8.190 nan 0.000 0.431 110 T N 4.632 119.215 114.554 0.049 0.000 2.792 110 T HA 0.574 4.920 4.350 -0.007 0.000 0.280 110 T C -0.421 174.299 174.700 0.033 0.000 0.990 110 T CA -0.408 61.722 62.100 0.051 0.000 0.960 110 T CB 1.625 70.517 68.868 0.040 0.000 0.939 110 T HN 0.310 nan 8.240 nan 0.000 0.439 111 V N 3.934 123.875 119.914 0.045 0.000 2.350 111 V HA 0.466 4.582 4.120 -0.007 0.000 0.285 111 V C 0.391 176.505 176.094 0.033 0.000 1.014 111 V CA -0.936 61.386 62.300 0.035 0.000 0.831 111 V CB 1.224 33.078 31.823 0.051 0.000 1.000 111 V HN 1.050 nan 8.190 nan 0.000 0.433 112 S N 3.512 119.226 115.700 0.023 0.000 2.616 112 S HA 0.598 5.064 4.470 -0.007 0.000 0.277 112 S C 0.318 174.930 174.600 0.019 0.000 1.234 112 S CA -0.616 57.597 58.200 0.021 0.000 1.028 112 S CB 1.478 64.688 63.200 0.015 0.000 0.988 112 S HN 0.569 nan 8.310 nan 0.000 0.522 113 S N 0.000 115.711 115.700 0.018 0.000 2.498 113 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 113 S CA 0.000 58.210 58.200 0.017 0.000 1.107 113 S CB 0.000 63.209 63.200 0.016 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517