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 3oug_1_B DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YVXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.868 176.870 -0.003 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 I N -2.214 118.356 120.570 -0.000 0.000 2.934 3 I HA 0.731 4.902 4.170 0.001 0.000 0.306 3 I C -0.636 175.482 176.117 0.001 0.000 1.110 3 I CA -0.638 60.659 61.300 -0.005 0.000 1.019 3 I CB 2.408 40.407 38.000 -0.002 0.000 1.227 3 I HN 0.391 nan 8.210 nan 0.000 0.434 4 S N 2.875 118.566 115.700 -0.014 0.000 2.499 4 S HA 0.678 5.148 4.470 0.001 0.000 0.279 4 S C -0.206 174.424 174.600 0.050 0.000 1.219 4 S CA -0.606 57.593 58.200 -0.002 0.000 1.062 4 S CB 1.452 64.593 63.200 -0.099 0.000 0.978 4 S HN 0.644 nan 8.310 nan 0.000 0.489 5 V N 1.555 121.548 119.914 0.132 0.000 3.040 5 V HA 0.691 4.811 4.120 0.001 0.000 0.312 5 V C -0.567 175.677 176.094 0.251 0.000 1.115 5 V CA -1.373 61.027 62.300 0.167 0.000 0.998 5 V CB 1.475 33.348 31.823 0.083 0.000 1.042 5 V HN 0.640 nan 8.190 nan 0.000 0.433 6 L N 2.633 123.963 121.223 0.178 0.000 2.513 6 L HA 0.355 4.695 4.340 0.001 0.000 0.272 6 L C 1.184 178.028 176.870 -0.043 0.000 1.187 6 L CA 0.958 55.784 54.840 -0.022 0.000 0.895 6 L CB 0.438 42.456 42.059 -0.069 0.000 1.147 6 L HN 1.045 nan 8.230 nan 0.000 0.483 7 K N 1.580 121.922 120.400 -0.097 0.000 2.329 7 K HA 0.261 4.582 4.320 0.001 0.000 0.198 7 K C -0.289 176.261 176.600 -0.083 0.000 1.085 7 K CA 0.268 56.519 56.287 -0.060 0.000 0.961 7 K CB 0.496 32.977 32.500 -0.032 0.000 0.971 7 K HN 0.699 nan 8.250 nan 0.000 0.502 8 S N 0.113 115.734 115.700 -0.131 0.000 2.541 8 S HA 0.366 4.837 4.470 0.001 0.000 0.271 8 S C -1.709 172.795 174.600 -0.160 0.000 1.133 8 S CA -0.879 57.250 58.200 -0.117 0.000 0.876 8 S CB 2.357 65.505 63.200 -0.087 0.000 1.105 8 S HN 0.197 nan 8.310 nan 0.000 0.470 9 K N 2.122 122.437 120.400 -0.142 0.000 2.535 9 K HA 0.568 4.888 4.320 0.001 0.000 0.250 9 K C -1.853 174.661 176.600 -0.143 0.000 0.948 9 K CA -0.466 55.720 56.287 -0.168 0.000 0.796 9 K CB 1.054 33.424 32.500 -0.217 0.000 1.216 9 K HN 0.647 nan 8.250 nan 0.000 0.432 10 I N 2.833 123.332 120.570 -0.119 0.000 2.339 10 I HA 0.233 4.403 4.170 0.001 0.000 0.290 10 I C -0.416 175.640 176.117 -0.102 0.000 0.994 10 I CA -0.497 60.756 61.300 -0.079 0.000 1.191 10 I CB 1.984 39.965 38.000 -0.031 0.000 1.343 10 I HN 0.459 nan 8.210 nan 0.000 0.458 11 S N 4.769 120.393 115.700 -0.126 0.000 2.475 11 S HA 0.471 4.941 4.470 0.001 0.000 0.298 11 S C -0.596 174.093 174.600 0.148 0.000 1.119 11 S CA -0.372 57.704 58.200 -0.208 0.000 1.085 11 S CB 0.664 63.595 63.200 -0.447 0.000 1.028 11 S HN 0.590 nan 8.310 nan 0.000 0.489 12 Y N -1.100 119.395 120.300 0.326 0.000 3.568 12 Y HA -0.252 4.298 4.550 0.000 0.000 0.220 12 Y C 0.598 176.558 175.900 0.100 0.000 1.319 12 Y CA 0.276 58.493 58.100 0.195 0.000 1.629 12 Y CB -2.273 36.271 38.460 0.140 0.000 1.515 12 Y HN 0.757 nan 8.280 nan 0.000 0.613 13 A N 0.416 123.329 122.820 0.156 0.000 2.396 13 A HA 0.549 4.869 4.320 0.001 0.000 0.279 13 A C 0.633 178.257 177.584 0.067 0.000 1.165 13 A CA 0.171 52.261 52.037 0.090 0.000 0.824 13 A CB 0.195 19.226 19.000 0.052 0.000 1.100 13 A HN 0.280 nan 8.150 nan 0.000 0.516 14 T N 2.939 117.530 114.554 0.061 0.000 2.771 14 T HA 0.336 4.686 4.350 0.001 0.000 0.291 14 T C 0.352 175.062 174.700 0.018 0.000 0.954 14 T CA -0.286 61.839 62.100 0.042 0.000 1.045 14 T CB 0.862 69.757 68.868 0.045 0.000 0.917 14 T HN 0.409 nan 8.240 nan 0.000 0.484 15 V N 4.872 124.789 119.914 0.004 0.000 2.493 15 V HA 0.064 4.185 4.120 0.001 0.000 0.292 15 V C 1.756 177.848 176.094 -0.002 0.000 1.016 15 V CA 0.631 62.927 62.300 -0.007 0.000 1.097 15 V CB 0.434 32.245 31.823 -0.019 0.000 0.947 15 V HN 1.176 nan 8.190 nan 0.000 0.479 16 T N 0.973 115.525 114.554 -0.002 0.000 2.990 16 T HA 0.424 4.774 4.350 0.001 0.000 0.250 16 T C 0.653 175.354 174.700 0.003 0.000 1.041 16 T CA 0.446 62.548 62.100 0.003 0.000 1.010 16 T CB 0.595 69.467 68.868 0.006 0.000 1.003 16 T HN 0.981 nan 8.240 nan 0.000 0.499 17 G N 0.869 109.667 108.800 -0.004 0.000 2.646 17 G HA2 0.605 4.566 3.960 0.001 0.000 0.291 17 G HA3 0.605 4.566 3.960 0.001 0.000 0.291 17 G C -2.249 172.644 174.900 -0.012 0.000 1.445 17 G CA -1.220 43.880 45.100 0.000 0.000 0.814 17 G HN 0.523 nan 8.290 nan 0.000 0.495 18 K N 0.147 120.543 120.400 -0.006 0.000 2.557 18 K HA 0.665 4.985 4.320 0.001 0.000 0.257 18 K C -2.390 174.210 176.600 -0.000 0.000 0.933 18 K CA -1.024 55.250 56.287 -0.022 0.000 0.820 18 K CB 3.063 35.540 32.500 -0.038 0.000 1.330 18 K HN 0.364 nan 8.250 nan 0.000 0.432 19 D N 3.063 123.462 120.400 -0.002 0.000 2.478 19 D HA 0.130 4.770 4.640 0.001 0.000 0.240 19 D C 0.066 176.355 176.300 -0.020 0.000 1.364 19 D CA -0.616 53.407 54.000 0.039 0.000 0.987 19 D CB 1.965 42.845 40.800 0.132 0.000 1.328 19 D HN 0.530 nan 8.370 nan 0.000 0.584 20 L N 3.741 124.851 121.223 -0.189 0.000 2.012 20 L HA 0.071 4.412 4.340 0.001 0.000 0.210 20 L C 0.849 177.551 176.870 -0.279 0.000 1.073 20 L CA 1.826 56.438 54.840 -0.379 0.000 0.748 20 L CB -0.398 41.192 42.059 -0.781 0.000 0.891 20 L HN 0.333 nan 8.230 nan 0.000 0.431 21 F N -0.734 119.259 119.950 0.073 0.000 2.913 21 F HA 0.158 4.685 4.527 0.000 0.000 0.306 21 F C 0.145 176.002 175.800 0.095 0.000 1.205 21 F CA -0.897 57.144 58.000 0.068 0.000 1.359 21 F CB -1.652 37.370 39.000 0.037 0.000 1.260 21 F HN -0.046 nan 8.300 nan 0.000 0.545 22 Y N 0.755 121.117 120.300 0.102 0.000 2.511 22 Y HA 0.392 4.942 4.550 0.001 0.000 0.332 22 Y C 0.009 175.956 175.900 0.078 0.000 1.177 22 Y CA -0.365 57.779 58.100 0.074 0.000 1.422 22 Y CB 0.469 38.947 38.460 0.030 0.000 1.271 22 Y HN -0.004 nan 8.280 nan 0.000 0.550 26 I N 1.464 121.775 120.570 -0.432 0.000 2.406 26 I HA 0.581 4.751 4.170 0.001 0.000 0.290 26 I C -1.029 174.956 176.117 -0.219 0.000 0.999 26 I CA -0.199 60.944 61.300 -0.263 0.000 1.124 26 I CB 1.853 39.752 38.000 -0.169 0.000 1.289 26 I HN 0.798 nan 8.210 nan 0.000 0.441 27 T N 8.266 122.718 114.554 -0.171 0.000 2.767 27 T HA 0.560 4.910 4.350 0.001 0.000 0.288 27 T C -0.238 174.428 174.700 -0.057 0.000 0.963 27 T CA -0.149 61.891 62.100 -0.101 0.000 1.019 27 T CB 0.592 69.416 68.868 -0.072 0.000 0.923 27 T HN 0.328 nan 8.240 nan 0.000 0.468 28 I N 2.426 122.975 120.570 -0.034 0.000 2.466 28 I HA 0.229 4.400 4.170 0.001 0.000 0.289 28 I C 0.045 176.160 176.117 -0.004 0.000 1.026 28 I CA -1.115 60.174 61.300 -0.018 0.000 1.078 28 I CB 1.851 39.840 38.000 -0.019 0.000 1.249 28 I HN 0.505 nan 8.210 nan 0.000 0.429 29 D N 4.230 124.631 120.400 0.001 0.000 2.923 29 D HA -0.131 4.510 4.640 0.001 0.000 0.220 29 D C 1.368 177.672 176.300 0.007 0.000 1.099 29 D CA 0.645 54.649 54.000 0.007 0.000 0.807 29 D CB 0.968 41.773 40.800 0.007 0.000 1.155 29 D HN 0.694 nan 8.370 nan 0.000 0.524 30 S N 3.388 119.095 115.700 0.011 0.000 2.419 30 S HA -0.174 4.296 4.470 0.001 0.000 0.233 30 S C 1.392 175.997 174.600 0.008 0.000 1.016 30 S CA 0.559 58.766 58.200 0.011 0.000 0.974 30 S CB 0.048 63.257 63.200 0.015 0.000 0.786 30 S HN 0.527 nan 8.310 nan 0.000 0.492 31 E N 1.303 121.507 120.200 0.007 0.000 2.107 31 E HA 0.172 4.523 4.350 0.001 0.000 0.191 31 E C 1.169 177.771 176.600 0.003 0.000 0.982 31 E CA 0.226 56.629 56.400 0.005 0.000 0.809 31 E CB -0.327 29.377 29.700 0.006 0.000 0.756 31 E HN 0.620 nan 8.360 nan 0.000 0.459 35 Q N 0.422 120.218 119.800 -0.006 0.000 2.135 35 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 35 Q C 1.528 177.519 176.000 -0.016 0.000 0.981 35 Q CA 1.820 57.617 55.803 -0.010 0.000 0.856 35 Q CB 0.023 28.756 28.738 -0.009 0.000 0.902 35 Q HN 0.343 nan 8.270 nan 0.000 0.425 36 A N 0.557 123.366 122.820 -0.019 0.000 2.275 36 A HA 0.012 4.332 4.320 0.001 0.000 0.212 36 A C 0.037 177.605 177.584 -0.027 0.000 1.201 36 A CA -0.170 51.850 52.037 -0.029 0.000 0.843 36 A CB 0.164 19.143 19.000 -0.034 0.000 0.873 36 A HN 0.360 nan 8.150 nan 0.000 0.492 37 N N -0.728 117.962 118.700 -0.017 0.000 2.727 37 N HA -0.154 4.586 4.740 0.001 0.000 0.249 37 N C -0.594 174.909 175.510 -0.012 0.000 1.048 37 N CA 1.099 54.141 53.050 -0.013 0.000 0.714 37 N CB -1.449 37.029 38.487 -0.014 0.000 0.959 37 N HN 0.623 nan 8.380 nan 0.000 0.544 38 I N 1.129 121.693 120.570 -0.010 0.000 2.377 38 I HA 0.411 4.581 4.170 0.001 0.000 0.293 38 I C 1.111 177.232 176.117 0.007 0.000 0.987 38 I CA -1.011 60.287 61.300 -0.004 0.000 1.185 38 I CB 1.182 39.176 38.000 -0.010 0.000 1.341 38 I HN 0.077 nan 8.210 nan 0.000 0.455 39 I N 1.736 122.315 120.570 0.015 0.000 2.676 39 I HA 0.516 4.686 4.170 0.001 0.000 0.309 39 I C 0.128 176.267 176.117 0.036 0.000 0.990 39 I CA -0.775 60.538 61.300 0.021 0.000 1.168 39 I CB 1.298 39.309 38.000 0.019 0.000 1.343 39 I HN 0.546 nan 8.210 nan 0.000 0.482 40 E N 3.340 123.564 120.200 0.040 0.000 2.452 40 E HA -0.042 4.309 4.350 0.001 0.000 0.261 40 E C -0.125 176.519 176.600 0.073 0.000 0.987 40 E CA 0.427 56.865 56.400 0.063 0.000 0.926 40 E CB 0.178 29.914 29.700 0.060 0.000 0.934 40 E HN 0.838 nan 8.360 nan 0.000 0.452 41 N N 1.569 120.347 118.700 0.131 0.000 2.909 41 N HA -0.229 4.511 4.740 0.001 0.000 0.242 41 N C -0.586 174.986 175.510 0.103 0.000 0.975 41 N CA 1.230 54.356 53.050 0.128 0.000 0.921 41 N CB -1.083 37.406 38.487 0.004 0.000 1.112 41 N HN 0.691 nan 8.380 nan 0.000 0.581 42 E N 1.551 121.809 120.200 0.096 0.000 2.373 42 E HA 0.115 4.465 4.350 0.001 0.000 0.267 42 E C 0.273 176.937 176.600 0.107 0.000 1.032 42 E CA -0.274 56.171 56.400 0.075 0.000 0.889 42 E CB 0.695 30.424 29.700 0.049 0.000 0.984 42 E HN 0.065 nan 8.360 nan 0.000 0.425 43 K N 3.281 123.738 120.400 0.094 0.000 2.368 43 K HA 0.185 4.505 4.320 0.001 0.000 0.282 43 K C -0.807 175.842 176.600 0.082 0.000 1.035 43 K CA -0.445 55.905 56.287 0.104 0.000 0.973 43 K CB 0.583 33.139 32.500 0.092 0.000 0.957 43 K HN 0.370 nan 8.250 nan 0.000 0.474 44 V N 0.781 120.737 119.914 0.069 0.000 3.007 44 V HA 0.377 4.497 4.120 0.001 0.000 0.311 44 V C -0.990 175.138 176.094 0.056 0.000 1.120 44 V CA -1.169 61.157 62.300 0.044 0.000 0.980 44 V CB 1.633 33.459 31.823 0.005 0.000 1.033 44 V HN 0.879 nan 8.190 nan 0.000 0.429 45 Q N 1.597 121.439 119.800 0.071 0.000 2.256 45 Q HA 0.674 5.014 4.340 0.001 0.000 0.254 45 Q C -1.474 174.546 176.000 0.035 0.000 0.916 45 Q CA -0.523 55.328 55.803 0.079 0.000 0.932 45 Q CB 1.863 30.702 28.738 0.168 0.000 1.207 45 Q HN 0.810 nan 8.270 nan 0.000 0.426 46 V N 5.237 125.161 119.914 0.017 0.000 2.409 46 V HA 0.436 4.556 4.120 0.001 0.000 0.291 46 V C -0.367 175.720 176.094 -0.012 0.000 1.020 46 V CA -0.713 61.585 62.300 -0.004 0.000 0.848 46 V CB 1.404 33.209 31.823 -0.030 0.000 0.990 46 V HN 0.648 nan 8.190 nan 0.000 0.430 47 V N 1.632 121.535 119.914 -0.019 0.000 2.604 47 V HA 0.712 4.832 4.120 0.001 0.000 0.305 47 V C -0.547 175.457 176.094 -0.150 0.000 1.043 47 V CA -0.710 61.550 62.300 -0.066 0.000 0.888 47 V CB 2.113 33.912 31.823 -0.040 0.000 0.995 47 V HN 0.740 nan 8.190 nan 0.000 0.429 48 N N 3.102 121.708 118.700 -0.156 0.000 2.446 48 N HA 0.409 5.149 4.740 0.001 0.000 0.265 48 N C 0.289 175.674 175.510 -0.207 0.000 0.975 48 N CA -0.560 52.389 53.050 -0.168 0.000 0.928 48 N CB 1.784 40.208 38.487 -0.105 0.000 1.160 48 N HN 0.687 nan 8.380 nan 0.000 0.495 49 L N 3.318 124.377 121.223 -0.273 0.000 2.217 49 L HA 0.054 4.394 4.340 0.001 0.000 0.211 49 L C 1.979 178.768 176.870 -0.135 0.000 1.107 49 L CA 1.006 55.691 54.840 -0.258 0.000 0.783 49 L CB -0.423 41.458 42.059 -0.297 0.000 0.919 49 L HN 0.615 nan 8.230 nan 0.000 0.442 50 N N 0.289 118.928 118.700 -0.102 0.000 2.173 50 N HA -0.112 4.628 4.740 0.001 0.000 0.184 50 N C 1.031 176.507 175.510 -0.057 0.000 1.025 50 N CA 1.474 54.487 53.050 -0.062 0.000 0.852 50 N CB -0.080 38.378 38.487 -0.047 0.000 0.998 50 N HN 0.484 nan 8.380 nan 0.000 0.427 51 N N -0.813 117.849 118.700 -0.064 0.000 2.184 51 N HA 0.117 4.858 4.740 0.001 0.000 0.206 51 N C 1.023 176.500 175.510 -0.055 0.000 1.151 51 N CA 0.714 53.733 53.050 -0.052 0.000 0.878 51 N CB 0.464 38.925 38.487 -0.045 0.000 1.014 51 N HN 0.188 nan 8.380 nan 0.000 0.512 52 G N -0.293 108.464 108.800 -0.072 0.000 2.184 52 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 52 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 52 G C -0.317 174.547 174.900 -0.060 0.000 0.975 52 G CA 0.253 45.312 45.100 -0.069 0.000 0.642 52 G HN 0.394 nan 8.290 nan 0.000 0.536 53 E N 0.658 120.823 120.200 -0.058 0.000 2.413 53 E HA 0.347 4.698 4.350 0.001 0.000 0.263 53 E C 0.744 177.317 176.600 -0.046 0.000 1.015 53 E CA 0.351 56.723 56.400 -0.047 0.000 0.916 53 E CB 0.475 30.147 29.700 -0.047 0.000 0.947 53 E HN 0.551 nan 8.360 nan 0.000 0.440 54 R N 2.147 122.629 120.500 -0.031 0.000 2.532 54 R HA 0.512 4.852 4.340 0.001 0.000 0.297 54 R C -0.607 175.686 176.300 -0.011 0.000 0.984 54 R CA -0.735 55.355 56.100 -0.018 0.000 0.884 54 R CB 0.947 31.243 30.300 -0.007 0.000 1.182 54 R HN 0.300 nan 8.270 nan 0.000 0.442 55 L N -1.833 119.386 121.223 -0.007 0.000 2.479 55 L HA 0.650 4.991 4.340 0.001 0.000 0.255 55 L C -1.014 175.861 176.870 0.008 0.000 1.026 55 L CA -0.930 53.907 54.840 -0.005 0.000 0.842 55 L CB 2.020 44.065 42.059 -0.022 0.000 1.444 55 L HN 0.437 nan 8.230 nan 0.000 0.409 56 E N 0.002 120.210 120.200 0.014 0.000 2.187 56 E HA 0.715 5.065 4.350 0.001 0.000 0.268 56 E C -1.006 175.607 176.600 0.022 0.000 0.896 56 E CA -0.667 55.751 56.400 0.030 0.000 0.766 56 E CB 2.346 32.074 29.700 0.045 0.000 1.142 56 E HN 0.801 nan 8.360 nan 0.000 0.408 57 T N 1.059 115.623 114.554 0.018 0.000 2.626 57 T HA 0.472 4.822 4.350 0.001 0.000 0.299 57 T C -1.914 172.823 174.700 0.062 0.000 1.181 57 T CA -0.580 61.525 62.100 0.008 0.000 1.053 57 T CB 0.574 69.373 68.868 -0.116 0.000 1.566 57 T HN 0.446 nan 8.240 nan 0.000 0.486 58 Y N -0.607 119.679 120.300 -0.024 0.000 2.598 58 Y HA 0.855 5.405 4.550 0.000 0.000 0.340 58 Y C -0.994 174.886 175.900 -0.033 0.000 1.038 58 Y CA -1.287 56.802 58.100 -0.018 0.000 1.100 58 Y CB 0.686 39.140 38.460 -0.009 0.000 1.281 58 Y HN 0.313 nan 8.280 nan 0.000 0.488 59 V N 3.925 123.903 119.914 0.108 0.000 2.465 59 V HA 0.345 4.465 4.120 0.001 0.000 0.279 59 V C -0.002 176.139 176.094 0.078 0.000 1.045 59 V CA -0.611 61.696 62.300 0.012 0.000 0.938 59 V CB 0.934 32.776 31.823 0.032 0.000 0.986 59 V HN 0.673 nan 8.190 nan 0.000 0.467 60 I N 4.242 124.798 120.570 -0.022 0.000 2.441 60 I HA 0.402 4.572 4.170 0.001 0.000 0.295 60 I C 0.283 176.414 176.117 0.024 0.000 0.994 60 I CA -0.807 60.514 61.300 0.036 0.000 1.144 60 I CB 1.751 39.744 38.000 -0.012 0.000 1.314 60 I HN 0.486 nan 8.210 nan 0.000 0.445 61 K N 3.638 124.068 120.400 0.050 0.000 2.412 61 K HA 0.302 4.622 4.320 0.001 0.000 0.281 61 K C 0.261 176.882 176.600 0.034 0.000 1.027 61 K CA -0.127 56.182 56.287 0.036 0.000 0.989 61 K CB 0.907 33.432 32.500 0.041 0.000 0.935 61 K HN 0.833 nan 8.250 nan 0.000 0.475 62 G N 1.978 110.791 108.800 0.022 0.000 2.488 62 G HA2 0.150 4.110 3.960 0.001 0.000 0.318 62 G HA3 0.150 4.110 3.960 0.001 0.000 0.318 62 G C -0.569 174.344 174.900 0.023 0.000 1.188 62 G CA -0.582 44.531 45.100 0.023 0.000 0.944 62 G HN 0.460 nan 8.290 nan 0.000 0.495 63 E N 1.072 121.286 120.200 0.023 0.000 2.392 63 E HA 0.121 4.472 4.350 0.001 0.000 0.264 63 E C -2.012 174.597 176.600 0.016 0.000 1.024 63 E CA -1.326 55.087 56.400 0.021 0.000 0.903 63 E CB 0.943 30.655 29.700 0.020 0.000 0.963 63 E HN 0.186 nan 8.360 nan 0.000 0.432 64 P HA -0.008 nan 4.420 nan 0.000 0.268 64 P C -0.499 176.808 177.300 0.011 0.000 1.204 64 P CA 0.209 63.316 63.100 0.012 0.000 0.768 64 P CB 0.196 31.903 31.700 0.011 0.000 0.842 65 N N -0.241 118.465 118.700 0.010 0.000 2.753 65 N HA -0.218 4.522 4.740 0.001 0.000 0.251 65 N C 0.812 176.328 175.510 0.010 0.000 1.097 65 N CA 1.032 54.088 53.050 0.009 0.000 0.786 65 N CB -1.870 36.622 38.487 0.008 0.000 1.137 65 N HN 0.546 nan 8.380 nan 0.000 0.566 66 S N 0.116 115.822 115.700 0.011 0.000 2.470 66 S HA 0.007 4.478 4.470 0.001 0.000 0.225 66 S C 0.851 175.458 174.600 0.012 0.000 1.006 66 S CA 0.781 58.989 58.200 0.012 0.000 0.934 66 S CB 0.013 63.221 63.200 0.014 0.000 0.778 66 S HN 0.397 nan 8.310 nan 0.000 0.517 67 K N 0.673 121.079 120.400 0.011 0.000 3.209 67 K HA -0.124 4.196 4.320 0.001 0.000 0.289 67 K C -0.684 175.923 176.600 0.011 0.000 1.191 67 K CA 0.969 57.263 56.287 0.012 0.000 0.851 67 K CB -2.754 29.754 32.500 0.014 0.000 1.242 67 K HN 0.497 nan 8.250 nan 0.000 0.480 68 T N 1.883 116.443 114.554 0.009 0.000 2.867 68 T HA 0.201 4.552 4.350 0.001 0.000 0.297 68 T C 0.384 175.083 174.700 -0.002 0.000 0.989 68 T CA 0.133 62.237 62.100 0.006 0.000 1.159 68 T CB 0.618 69.491 68.868 0.008 0.000 0.928 68 T HN 0.103 nan 8.240 nan 0.000 0.538 69 I N 3.065 123.631 120.570 -0.006 0.000 2.503 69 I HA 0.518 4.688 4.170 0.001 0.000 0.282 69 I C -0.182 175.918 176.117 -0.028 0.000 1.059 69 I CA -0.753 60.537 61.300 -0.017 0.000 1.081 69 I CB 0.941 38.937 38.000 -0.007 0.000 1.210 69 I HN 0.681 nan 8.210 nan 0.000 0.450 70 A N 7.538 130.329 122.820 -0.049 0.000 2.374 70 A HA 0.810 5.130 4.320 0.001 0.000 0.305 70 A C -1.094 176.428 177.584 -0.102 0.000 1.053 70 A CA -0.494 51.509 52.037 -0.058 0.000 0.726 70 A CB 1.603 20.579 19.000 -0.039 0.000 1.229 70 A HN 0.626 nan 8.150 nan 0.000 0.431 71 L N 3.499 124.663 121.223 -0.099 0.000 2.272 71 L HA 0.411 4.752 4.340 0.001 0.000 0.289 71 L C -0.510 176.274 176.870 -0.144 0.000 1.032 71 L CA -0.623 54.136 54.840 -0.134 0.000 0.810 71 L CB 1.162 43.157 42.059 -0.107 0.000 1.205 71 L HN 0.732 nan 8.230 nan 0.000 0.422 72 N N 1.726 120.295 118.700 -0.218 0.000 2.469 72 N HA 0.654 5.395 4.740 0.001 0.000 0.286 72 N C 0.183 175.583 175.510 -0.183 0.000 1.275 72 N CA 0.187 53.118 53.050 -0.199 0.000 0.790 72 N CB 1.996 40.312 38.487 -0.285 0.000 1.446 72 N HN 0.723 nan 8.380 nan 0.000 0.501 73 G N 0.699 109.451 108.800 -0.079 0.000 2.601 73 G HA2 -0.223 3.737 3.960 0.001 0.000 0.252 73 G HA3 -0.223 3.737 3.960 0.001 0.000 0.252 73 G C -1.947 172.901 174.900 -0.087 0.000 1.294 73 G CA -0.266 44.807 45.100 -0.046 0.000 0.912 73 G HN 0.459 nan 8.290 nan 0.000 0.574 74 P HA 0.028 nan 4.420 nan 0.000 0.219 74 P C 2.132 179.385 177.300 -0.078 0.000 1.146 74 P CA 2.790 65.848 63.100 -0.069 0.000 0.808 74 P CB -0.249 31.427 31.700 -0.038 0.000 0.779 75 A N 0.176 122.944 122.820 -0.087 0.000 2.024 75 A HA -0.130 4.191 4.320 0.001 0.000 0.220 75 A C 2.274 179.803 177.584 -0.092 0.000 1.164 75 A CA 1.792 53.775 52.037 -0.090 0.000 0.643 75 A CB -1.488 17.444 19.000 -0.112 0.000 0.806 75 A HN 0.208 nan 8.150 nan 0.000 0.451 76 A N 0.075 122.832 122.820 -0.104 0.000 1.986 76 A HA -0.207 4.114 4.320 0.001 0.000 0.220 76 A C 2.140 179.672 177.584 -0.087 0.000 1.171 76 A CA 1.536 53.514 52.037 -0.099 0.000 0.640 76 A CB -0.467 18.463 19.000 -0.118 0.000 0.811 76 A HN 0.577 nan 8.150 nan 0.000 0.451 77 R N -1.036 119.411 120.500 -0.087 0.000 2.316 77 R HA 0.030 4.371 4.340 0.001 0.000 0.202 77 R C 0.832 177.098 176.300 -0.056 0.000 1.029 77 R CA 0.455 56.512 56.100 -0.071 0.000 1.018 77 R CB 0.011 30.271 30.300 -0.068 0.000 0.888 77 R HN 0.290 nan 8.270 nan 0.000 0.471 78 R N 0.015 120.481 120.500 -0.058 0.000 2.468 78 R HA 0.140 4.480 4.340 0.001 0.000 0.280 78 R C 0.344 176.613 176.300 -0.052 0.000 0.963 78 R CA 0.093 56.162 56.100 -0.051 0.000 1.083 78 R CB 0.104 30.374 30.300 -0.051 0.000 1.200 78 R HN 0.240 nan 8.270 nan 0.000 0.541 79 C N -1.881 117.388 119.300 -0.052 0.000 3.320 79 C HA 0.707 5.168 4.460 0.001 0.000 0.335 79 C C -1.273 173.692 174.990 -0.041 0.000 1.430 79 C CA -0.892 58.097 59.018 -0.048 0.000 1.271 79 C CB 2.664 30.373 27.740 -0.052 0.000 1.609 79 C HN 0.125 nan 8.230 nan 0.000 0.457 80 E N 0.407 120.586 120.200 -0.034 0.000 2.369 80 E HA 0.528 4.879 4.350 0.001 0.000 0.270 80 E C -0.672 175.915 176.600 -0.021 0.000 0.909 80 E CA -0.632 55.753 56.400 -0.026 0.000 0.775 80 E CB 2.059 31.747 29.700 -0.020 0.000 1.270 80 E HN 0.788 nan 8.360 nan 0.000 0.445 81 I N 1.121 121.683 120.570 -0.014 0.000 2.826 81 I HA 0.001 4.171 4.170 0.001 0.000 0.295 81 I C 1.461 177.575 176.117 -0.006 0.000 1.213 81 I CA 1.707 63.002 61.300 -0.008 0.000 1.436 81 I CB -0.045 37.953 38.000 -0.003 0.000 1.348 81 I HN 0.904 nan 8.210 nan 0.000 0.570 82 G N 3.879 112.677 108.800 -0.002 0.000 2.213 82 G HA2 -0.213 3.747 3.960 0.001 0.000 0.236 82 G HA3 -0.213 3.747 3.960 0.001 0.000 0.236 82 G C 0.036 174.936 174.900 0.001 0.000 0.991 82 G CA -0.367 44.734 45.100 0.002 0.000 0.629 82 G HN 0.591 nan 8.290 nan 0.000 0.517 83 D N 1.342 121.736 120.400 -0.010 0.000 2.399 83 D HA 0.418 5.059 4.640 0.001 0.000 0.241 83 D C 0.792 177.084 176.300 -0.014 0.000 1.133 83 D CA 0.510 54.498 54.000 -0.020 0.000 0.890 83 D CB 0.511 41.289 40.800 -0.037 0.000 1.201 83 D HN 0.483 nan 8.370 nan 0.000 0.432 84 Q N 0.997 120.784 119.800 -0.023 0.000 2.290 84 Q HA 0.516 4.857 4.340 0.001 0.000 0.259 84 Q C -0.518 175.416 176.000 -0.109 0.000 0.941 84 Q CA -0.519 55.275 55.803 -0.014 0.000 0.912 84 Q CB 1.577 30.347 28.738 0.053 0.000 1.244 84 Q HN 0.283 nan 8.270 nan 0.000 0.441 85 L N 2.104 123.285 121.223 -0.071 0.000 2.333 85 L HA 0.584 4.924 4.340 0.001 0.000 0.269 85 L C -0.863 176.022 176.870 0.024 0.000 1.010 85 L CA -0.960 53.826 54.840 -0.091 0.000 0.818 85 L CB 0.956 42.995 42.059 -0.033 0.000 1.306 85 L HN 0.453 nan 8.230 nan 0.000 0.430 86 F N 2.111 121.964 119.950 -0.161 0.000 2.443 86 F HA 0.567 5.094 4.527 0.000 0.000 0.335 86 F C 0.116 175.849 175.800 -0.111 0.000 1.104 86 F CA -1.326 56.576 58.000 -0.163 0.000 1.013 86 F CB 1.348 40.242 39.000 -0.176 0.000 1.136 86 F HN 0.134 nan 8.300 nan 0.000 0.470 87 I N 4.771 125.389 120.570 0.080 0.000 2.418 87 I HA 0.438 4.608 4.170 0.001 0.000 0.287 87 I C -0.697 175.389 176.117 -0.050 0.000 1.008 87 I CA -0.233 61.071 61.300 0.006 0.000 1.104 87 I CB 1.728 39.721 38.000 -0.010 0.000 1.264 87 I HN 0.367 nan 8.210 nan 0.000 0.438 88 I N 5.257 125.782 120.570 -0.075 0.000 2.465 88 I HA 0.423 4.593 4.170 0.001 0.000 0.291 88 I C -0.214 175.763 176.117 -0.234 0.000 1.014 88 I CA -0.346 60.836 61.300 -0.197 0.000 1.093 88 I CB 2.267 40.125 38.000 -0.237 0.000 1.267 88 I HN 0.594 nan 8.210 nan 0.000 0.431 89 S N 4.994 120.516 115.700 -0.297 0.000 2.513 89 S HA 0.718 5.188 4.470 0.001 0.000 0.299 89 S C -1.202 173.199 174.600 -0.332 0.000 1.087 89 S CA -0.606 57.467 58.200 -0.211 0.000 1.012 89 S CB 1.447 64.601 63.200 -0.077 0.000 1.044 89 S HN 0.402 nan 8.310 nan 0.000 0.485 90 Y N 0.469 120.771 120.300 0.002 0.000 2.587 90 Y HA 0.784 5.334 4.550 0.001 0.000 0.337 90 Y C 0.783 176.684 175.900 0.002 0.000 1.065 90 Y CA -0.692 57.408 58.100 0.001 0.000 1.126 90 Y CB 2.290 40.752 38.460 0.002 0.000 1.279 90 Y HN 0.825 nan 8.280 nan 0.000 0.489 91 T N 1.121 115.783 114.554 0.179 0.000 2.912 91 T HA 0.305 4.656 4.350 0.001 0.000 0.299 91 T C -1.457 173.292 174.700 0.080 0.000 1.052 91 T CA -0.816 61.342 62.100 0.096 0.000 0.996 91 T CB 0.999 69.900 68.868 0.056 0.000 1.070 91 T HN 0.549 nan 8.240 nan 0.000 0.465 92 Q N 2.553 122.383 119.800 0.050 0.000 2.274 92 Q HA 0.566 4.906 4.340 0.001 0.000 0.256 92 Q C -0.281 175.733 176.000 0.024 0.000 0.927 92 Q CA -0.600 55.221 55.803 0.030 0.000 0.939 92 Q CB 1.732 30.481 28.738 0.018 0.000 1.201 92 Q HN 0.642 nan 8.270 nan 0.000 0.426 93 V N -0.965 118.961 119.914 0.020 0.000 3.007 93 V HA 0.434 4.554 4.120 0.001 0.000 0.311 93 V C -0.598 175.503 176.094 0.011 0.000 1.120 93 V CA -1.225 61.085 62.300 0.016 0.000 0.980 93 V CB 2.294 34.128 31.823 0.019 0.000 1.033 93 V HN 0.602 nan 8.190 nan 0.000 0.429 94 D N 4.183 124.588 120.400 0.008 0.000 2.339 94 D HA 0.329 4.970 4.640 0.001 0.000 0.256 94 D C -1.531 174.773 176.300 0.007 0.000 1.214 94 D CA -1.600 52.403 54.000 0.006 0.000 0.877 94 D CB 2.106 42.909 40.800 0.005 0.000 1.111 94 D HN 0.560 nan 8.370 nan 0.000 0.478 95 P HA -0.061 nan 4.420 nan 0.000 0.241 95 P C 1.111 178.414 177.300 0.005 0.000 1.191 95 P CA 0.596 63.700 63.100 0.007 0.000 0.771 95 P CB -0.013 31.691 31.700 0.006 0.000 0.929 96 T N -3.730 110.827 114.554 0.004 0.000 3.035 96 T HA 0.029 4.379 4.350 0.001 0.000 0.268 96 T C 1.251 175.953 174.700 0.004 0.000 1.109 96 T CA 0.181 62.283 62.100 0.003 0.000 1.119 96 T CB -0.201 68.669 68.868 0.003 0.000 0.900 96 T HN 0.018 nan 8.240 nan 0.000 0.503 97 R N 1.489 121.991 120.500 0.004 0.000 2.652 97 R HA 0.525 4.865 4.340 0.001 0.000 0.271 97 R C 0.785 177.087 176.300 0.005 0.000 1.129 97 R CA 0.206 56.309 56.100 0.004 0.000 1.200 97 R CB 0.128 30.431 30.300 0.005 0.000 1.146 97 R HN 0.554 nan 8.270 nan 0.000 0.581 98 E N 0.077 120.280 120.200 0.004 0.000 2.436 98 E HA 0.098 4.448 4.350 0.001 0.000 0.262 98 E C 0.283 176.886 176.600 0.005 0.000 1.063 98 E CA 0.445 56.848 56.400 0.004 0.000 0.944 98 E CB -0.442 29.260 29.700 0.003 0.000 0.950 98 E HN 0.710 nan 8.360 nan 0.000 0.444 99 N N 1.737 120.440 118.700 0.005 0.000 2.458 99 N HA 0.340 5.081 4.740 0.001 0.000 0.258 99 N C 0.232 175.745 175.510 0.005 0.000 1.219 99 N CA -0.160 52.894 53.050 0.006 0.000 0.902 99 N CB 0.221 38.711 38.487 0.005 0.000 1.076 99 N HN 0.575 nan 8.380 nan 0.000 0.455 100 I N 0.953 121.528 120.570 0.008 0.000 2.517 100 I HA 0.093 4.264 4.170 0.001 0.000 0.285 100 I C 0.904 177.021 176.117 0.000 0.000 1.106 100 I CA 0.148 61.451 61.300 0.006 0.000 1.402 100 I CB 0.529 38.536 38.000 0.012 0.000 1.399 100 I HN 0.666 nan 8.210 nan 0.000 0.535 101 K N 9.291 129.688 120.400 -0.005 0.000 2.267 101 K HA 0.364 4.684 4.320 0.001 0.000 0.282 101 K C -2.258 174.332 176.600 -0.018 0.000 1.078 101 K CA -1.340 54.941 56.287 -0.010 0.000 0.903 101 K CB 0.794 33.288 32.500 -0.010 0.000 1.111 101 K HN 0.316 nan 8.250 nan 0.000 0.475 102 P HA 0.093 nan 4.420 nan 0.000 0.275 102 P C -1.178 176.096 177.300 -0.044 0.000 1.228 102 P CA -0.457 62.619 63.100 -0.041 0.000 0.786 102 P CB 0.781 32.447 31.700 -0.056 0.000 0.927 103 K N 2.683 123.054 120.400 -0.048 0.000 2.285 103 K HA 0.327 4.648 4.320 0.001 0.000 0.286 103 K C -0.695 175.868 176.600 -0.062 0.000 1.072 103 K CA 0.000 56.260 56.287 -0.046 0.000 0.913 103 K CB -0.492 31.985 32.500 -0.038 0.000 1.067 103 K HN 0.399 nan 8.250 nan 0.000 0.479 104 L N 4.888 126.076 121.223 -0.058 0.000 2.305 104 L HA 0.478 4.819 4.340 0.001 0.000 0.284 104 L C -0.831 176.006 176.870 -0.056 0.000 1.013 104 L CA -1.300 53.496 54.840 -0.073 0.000 0.819 104 L CB 1.747 43.761 42.059 -0.075 0.000 1.227 104 L HN 0.236 nan 8.230 nan 0.000 0.417 105 V N 1.974 121.852 119.914 -0.059 0.000 2.350 105 V HA 0.268 4.389 4.120 0.001 0.000 0.285 105 V C -0.538 175.542 176.094 -0.022 0.000 1.014 105 V CA -0.477 61.803 62.300 -0.033 0.000 0.831 105 V CB 1.784 33.591 31.823 -0.026 0.000 1.000 105 V HN 0.608 nan 8.190 nan 0.000 0.433 106 D N 4.372 124.773 120.400 0.003 0.000 2.392 106 D HA 0.369 5.010 4.640 0.001 0.000 0.228 106 D C 0.575 176.914 176.300 0.064 0.000 1.074 106 D CA -0.249 53.782 54.000 0.051 0.000 0.838 106 D CB 1.812 42.637 40.800 0.042 0.000 1.067 106 D HN 0.420 nan 8.370 nan 0.000 0.511 107 L N 2.882 124.173 121.223 0.113 0.000 2.567 107 L HA 0.144 4.485 4.340 0.001 0.000 0.225 107 L C 1.631 178.546 176.870 0.074 0.000 1.119 107 L CA -0.025 54.869 54.840 0.089 0.000 0.871 107 L CB -0.091 42.027 42.059 0.099 0.000 1.036 107 L HN 0.251 nan 8.230 nan 0.000 0.459 108 K N 0.000 120.435 120.400 0.058 0.000 2.780 108 K HA 0.000 4.320 4.320 0.001 0.000 0.191 108 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 108 K CB 0.000 32.254 32.500 -0.409 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543