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 1bnd_1_A DATA FIRST_RESID 8 DATA SEQUENCE GQLSVcDSIS EWVTAADKKT AVDMSGGTVT VLEKVPVSKG QLKQYFYETK DATA SEQUENCE cNPMGYTKEG cRGIDKRHWN SQcRTTQSYV RALTMDSKKR IGWRFIRIDT DATA SEQUENCE ScVcTLTIK 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 8 G C 0.000 174.897 174.900 -0.005 0.000 0.946 8 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 9 Q N -1.530 118.266 119.800 -0.008 0.000 2.239 9 Q HA 0.823 5.162 4.340 -0.001 0.000 0.193 9 Q C -1.125 174.866 176.000 -0.016 0.000 1.004 9 Q CA -0.741 55.055 55.803 -0.011 0.000 1.040 9 Q CB 1.966 30.697 28.738 -0.012 0.000 1.149 9 Q HN 0.631 nan 8.270 nan 0.000 0.535 10 L N -0.444 120.768 121.223 -0.019 0.000 2.643 10 L HA 0.254 4.593 4.340 -0.001 0.000 0.257 10 L C -1.344 175.509 176.870 -0.029 0.000 0.922 10 L CA -0.219 54.604 54.840 -0.028 0.000 0.909 10 L CB 2.151 44.196 42.059 -0.023 0.000 1.424 10 L HN 0.737 nan 8.230 nan 0.000 0.422 11 S N 2.545 118.221 115.700 -0.039 0.000 2.572 11 S HA 0.328 4.797 4.470 -0.001 0.000 0.279 11 S C 1.066 175.645 174.600 -0.035 0.000 1.341 11 S CA -0.267 57.910 58.200 -0.038 0.000 1.043 11 S CB 1.450 64.623 63.200 -0.046 0.000 0.887 11 S HN 0.582 nan 8.310 nan 0.000 0.516 12 V N 0.614 120.509 119.914 -0.033 0.000 2.667 12 V HA -0.004 4.115 4.120 -0.001 0.000 0.252 12 V C 0.665 176.742 176.094 -0.029 0.000 1.065 12 V CA 0.827 63.109 62.300 -0.031 0.000 1.083 12 V CB -0.386 31.413 31.823 -0.041 0.000 0.692 12 V HN 1.006 nan 8.190 nan 0.000 0.468 13 c N -0.104 118.475 118.600 -0.034 0.000 2.547 13 c HA 0.444 5.013 4.570 -0.001 0.000 0.313 13 c C -0.607 173.458 174.090 -0.041 0.000 1.191 13 c CA -1.340 54.970 56.329 -0.031 0.000 1.474 13 c CB 1.361 43.851 42.510 -0.033 0.000 2.081 13 c HN 0.325 nan 8.230 nan 0.000 0.476 14 D N 2.416 122.791 120.400 -0.041 0.000 2.317 14 D HA 0.407 5.046 4.640 -0.001 0.000 0.252 14 D C 0.093 176.362 176.300 -0.052 0.000 1.174 14 D CA 0.623 54.586 54.000 -0.061 0.000 0.866 14 D CB 1.217 41.975 40.800 -0.071 0.000 1.127 14 D HN 0.726 nan 8.370 nan 0.000 0.467 15 S N 1.418 117.082 115.700 -0.059 0.000 2.634 15 S HA 0.861 5.330 4.470 -0.001 0.000 0.296 15 S C -0.201 174.358 174.600 -0.068 0.000 1.104 15 S CA -0.943 57.221 58.200 -0.060 0.000 0.920 15 S CB 1.457 64.623 63.200 -0.057 0.000 1.111 15 S HN 0.401 nan 8.310 nan 0.000 0.493 16 I N -1.050 119.471 120.570 -0.081 0.000 2.619 16 I HA 0.687 4.856 4.170 -0.001 0.000 0.292 16 I C -0.592 175.431 176.117 -0.156 0.000 1.100 16 I CA -0.809 60.433 61.300 -0.096 0.000 1.043 16 I CB 2.206 40.159 38.000 -0.079 0.000 1.239 16 I HN 0.506 nan 8.210 nan 0.000 0.420 17 S N 3.101 118.675 115.700 -0.210 0.000 2.681 17 S HA 0.671 5.140 4.470 -0.001 0.000 0.299 17 S C -0.711 173.622 174.600 -0.446 0.000 1.113 17 S CA -0.617 57.321 58.200 -0.437 0.000 1.013 17 S CB 1.875 64.726 63.200 -0.581 0.000 1.076 17 S HN 0.777 nan 8.310 nan 0.000 0.534 18 E N -0.071 119.743 120.200 -0.642 0.000 2.380 18 E HA 0.221 4.570 4.350 -0.001 0.000 0.281 18 E C -1.987 174.383 176.600 -0.382 0.000 0.999 18 E CA -0.604 55.566 56.400 -0.384 0.000 0.800 18 E CB 0.951 30.548 29.700 -0.172 0.000 1.228 18 E HN 0.617 nan 8.360 nan 0.000 0.436 19 W N 2.793 124.098 121.300 0.008 0.000 2.322 19 W HA 0.471 5.131 4.660 -0.000 0.000 0.307 19 W C -0.519 176.063 176.519 0.104 0.000 1.220 19 W CA -0.465 56.964 57.345 0.139 0.000 1.210 19 W CB 1.292 30.835 29.460 0.138 0.000 1.223 19 W HN 0.125 nan 8.180 nan 0.000 0.511 20 V N 3.407 123.568 119.914 0.411 0.000 2.483 20 V HA 0.397 4.516 4.120 -0.001 0.000 0.297 20 V C 0.284 176.609 176.094 0.386 0.000 1.027 20 V CA -1.006 61.478 62.300 0.307 0.000 0.855 20 V CB 1.404 33.376 31.823 0.249 0.000 0.995 20 V HN 0.586 nan 8.190 nan 0.000 0.424 21 T N 1.676 116.384 114.554 0.257 0.000 2.902 21 T HA 0.590 4.939 4.350 -0.001 0.000 0.280 21 T C 1.347 176.207 174.700 0.267 0.000 0.992 21 T CA 0.111 62.353 62.100 0.238 0.000 1.015 21 T CB 1.832 70.762 68.868 0.104 0.000 1.044 21 T HN 0.823 nan 8.240 nan 0.000 0.520 22 A N 0.994 123.968 122.820 0.257 0.000 2.019 22 A HA 0.185 4.504 4.320 -0.001 0.000 0.219 22 A C 2.532 180.206 177.584 0.150 0.000 1.164 22 A CA 1.642 53.838 52.037 0.265 0.000 0.644 22 A CB -1.426 17.699 19.000 0.208 0.000 0.805 22 A HN 1.210 nan 8.150 nan 0.000 0.449 23 A N 0.093 122.979 122.820 0.110 0.000 1.930 23 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 23 A C 1.742 179.365 177.584 0.066 0.000 1.175 23 A CA 1.651 53.730 52.037 0.069 0.000 0.627 23 A CB -0.378 18.649 19.000 0.045 0.000 0.815 23 A HN 0.496 nan 8.150 nan 0.000 0.443 24 D N -0.532 119.917 120.400 0.082 0.000 2.149 24 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 24 D C 1.880 178.221 176.300 0.067 0.000 0.972 24 D CA 1.308 55.349 54.000 0.068 0.000 0.835 24 D CB -0.154 40.692 40.800 0.077 0.000 0.966 24 D HN 0.548 nan 8.370 nan 0.000 0.476 25 K N 0.337 120.794 120.400 0.096 0.000 1.984 25 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 25 K C 0.798 177.427 176.600 0.048 0.000 1.046 25 K CA 1.395 57.727 56.287 0.074 0.000 0.934 25 K CB 0.369 32.932 32.500 0.106 0.000 0.717 25 K HN -0.238 nan 8.250 nan 0.000 0.438 26 K N -1.691 118.744 120.400 0.059 0.000 9.219 26 K HA -0.162 4.157 4.320 -0.001 0.000 0.503 26 K C 0.455 177.070 176.600 0.025 0.000 0.368 26 K CA 2.343 58.653 56.287 0.038 0.000 1.959 26 K CB -2.140 30.375 32.500 0.024 0.000 0.691 26 K HN 0.593 nan 8.250 nan 0.000 1.032 27 T N -0.799 113.762 114.554 0.012 0.000 2.930 27 T HA 0.881 5.230 4.350 -0.001 0.000 0.290 27 T C -0.408 174.283 174.700 -0.015 0.000 1.052 27 T CA -0.052 62.048 62.100 0.001 0.000 1.017 27 T CB 2.689 71.557 68.868 0.001 0.000 1.137 27 T HN 0.871 nan 8.240 nan 0.000 0.511 28 A N 0.559 123.369 122.820 -0.017 0.000 2.586 28 A HA 0.774 5.093 4.320 -0.001 0.000 0.290 28 A C -0.735 176.846 177.584 -0.003 0.000 1.086 28 A CA -0.498 51.521 52.037 -0.031 0.000 0.665 28 A CB 1.103 20.063 19.000 -0.067 0.000 1.279 28 A HN 1.967 nan 8.150 nan 0.000 0.423 29 V N 0.214 120.133 119.914 0.009 0.000 2.435 29 V HA 0.700 4.819 4.120 -0.001 0.000 0.290 29 V C -0.256 175.894 176.094 0.093 0.000 1.030 29 V CA -0.464 61.861 62.300 0.042 0.000 0.881 29 V CB 1.136 32.983 31.823 0.039 0.000 0.983 29 V HN 1.018 nan 8.190 nan 0.000 0.445 30 D N 3.965 124.425 120.400 0.100 0.000 2.478 30 D HA 0.144 4.783 4.640 -0.001 0.000 0.269 30 D C 0.976 177.389 176.300 0.188 0.000 1.232 30 D CA -1.032 53.056 54.000 0.147 0.000 1.059 30 D CB 1.039 41.898 40.800 0.098 0.000 1.104 30 D HN 0.599 nan 8.370 nan 0.000 0.566 31 M N -0.345 119.330 119.600 0.125 0.000 2.700 31 M HA -0.079 4.400 4.480 -0.001 0.000 0.249 31 M C 0.283 176.577 176.300 -0.011 0.000 1.082 31 M CA 0.649 55.911 55.300 -0.063 0.000 1.077 31 M CB -0.095 32.255 32.600 -0.418 0.000 1.477 31 M HN 0.357 nan 8.290 nan 0.000 0.529 32 S N -1.466 114.257 115.700 0.037 0.000 2.526 32 S HA 0.401 4.870 4.470 -0.001 0.000 0.220 32 S C 1.189 175.813 174.600 0.040 0.000 1.017 32 S CA 0.198 58.415 58.200 0.028 0.000 0.930 32 S CB 1.042 64.256 63.200 0.023 0.000 0.856 32 S HN 0.696 nan 8.310 nan 0.000 0.497 33 G N 1.299 110.134 108.800 0.058 0.000 2.238 33 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.217 33 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.217 33 G C 0.340 175.263 174.900 0.039 0.000 0.996 33 G CA -0.441 44.688 45.100 0.048 0.000 0.632 33 G HN 0.831 nan 8.290 nan 0.000 0.503 34 G N 0.418 109.240 108.800 0.037 0.000 2.432 34 G HA2 0.505 4.464 3.960 -0.001 0.000 0.257 34 G HA3 0.505 4.464 3.960 -0.001 0.000 0.257 34 G C 0.142 175.058 174.900 0.027 0.000 1.238 34 G CA 0.794 45.911 45.100 0.028 0.000 0.838 34 G HN 0.463 nan 8.290 nan 0.000 0.547 35 T N 1.028 115.593 114.554 0.018 0.000 2.832 35 T HA 0.377 4.727 4.350 -0.001 0.000 0.296 35 T C -0.080 174.626 174.700 0.010 0.000 0.968 35 T CA -0.018 62.089 62.100 0.013 0.000 1.107 35 T CB 1.396 70.269 68.868 0.008 0.000 0.916 35 T HN 0.268 nan 8.240 nan 0.000 0.517 36 V N 3.665 123.584 119.914 0.007 0.000 2.789 36 V HA 0.576 4.695 4.120 -0.001 0.000 0.311 36 V C 0.195 176.288 176.094 -0.002 0.000 1.073 36 V CA -0.910 61.392 62.300 0.002 0.000 0.921 36 V CB 2.613 34.440 31.823 0.007 0.000 1.009 36 V HN 1.085 nan 8.190 nan 0.000 0.426 37 T N 2.166 116.716 114.554 -0.006 0.000 2.806 37 T HA 0.631 4.980 4.350 -0.001 0.000 0.290 37 T C -0.452 174.246 174.700 -0.003 0.000 0.966 37 T CA -0.570 61.529 62.100 -0.002 0.000 1.060 37 T CB 1.237 70.103 68.868 -0.004 0.000 0.927 37 T HN 0.346 nan 8.240 nan 0.000 0.485 38 V N 4.769 124.696 119.914 0.021 0.000 2.408 38 V HA 0.202 4.321 4.120 -0.001 0.000 0.267 38 V C 0.246 176.363 176.094 0.038 0.000 1.047 38 V CA -0.964 61.366 62.300 0.050 0.000 0.937 38 V CB 0.309 32.209 31.823 0.130 0.000 0.999 38 V HN 0.727 nan 8.190 nan 0.000 0.472 39 L N 5.104 126.322 121.223 -0.008 0.000 2.453 39 L HA 0.188 4.527 4.340 -0.001 0.000 0.272 39 L C 1.624 178.495 176.870 0.001 0.000 1.182 39 L CA 0.551 55.375 54.840 -0.026 0.000 0.858 39 L CB 0.073 42.080 42.059 -0.086 0.000 1.120 39 L HN 0.684 nan 8.230 nan 0.000 0.474 40 E N 2.159 122.363 120.200 0.007 0.000 2.152 40 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 40 E C -0.190 176.415 176.600 0.009 0.000 0.983 40 E CA 0.972 57.385 56.400 0.021 0.000 0.818 40 E CB 0.182 29.894 29.700 0.020 0.000 0.758 40 E HN 0.480 nan 8.360 nan 0.000 0.467 41 K N 0.764 121.158 120.400 -0.010 0.000 2.464 41 K HA 0.420 4.740 4.320 -0.001 0.000 0.253 41 K C -1.289 175.293 176.600 -0.029 0.000 0.933 41 K CA -0.576 55.705 56.287 -0.009 0.000 0.801 41 K CB 3.368 35.867 32.500 -0.002 0.000 1.271 41 K HN -0.115 nan 8.250 nan 0.000 0.430 42 V N 1.836 121.740 119.914 -0.016 0.000 2.448 42 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 42 V C -2.759 173.352 176.094 0.028 0.000 1.025 42 V CA -2.475 59.817 62.300 -0.013 0.000 0.859 42 V CB 1.581 33.405 31.823 0.002 0.000 0.988 42 V HN 0.513 nan 8.190 nan 0.000 0.431 43 P HA 0.285 nan 4.420 nan 0.000 0.270 43 P C -0.246 177.092 177.300 0.064 0.000 1.242 43 P CA 0.242 63.364 63.100 0.037 0.000 0.768 43 P CB 0.936 32.653 31.700 0.028 0.000 0.820 44 V N 0.886 120.830 119.914 0.050 0.000 3.417 44 V HA 0.480 4.599 4.120 -0.001 0.000 0.297 44 V C 1.685 177.797 176.094 0.031 0.000 1.271 44 V CA 0.201 62.530 62.300 0.049 0.000 1.012 44 V CB 0.591 32.439 31.823 0.042 0.000 1.241 44 V HN 0.426 nan 8.190 nan 0.000 0.477 45 S N -0.225 115.488 115.700 0.022 0.000 2.363 45 S HA -0.193 4.276 4.470 -0.001 0.000 0.218 45 S C 1.870 176.476 174.600 0.011 0.000 1.035 45 S CA 1.839 60.047 58.200 0.014 0.000 1.043 45 S CB -0.715 62.489 63.200 0.008 0.000 0.986 45 S HN 0.780 nan 8.310 nan 0.000 0.423 46 K N 2.150 122.555 120.400 0.009 0.000 1.963 46 K HA 0.071 4.390 4.320 -0.001 0.000 0.216 46 K C 1.476 178.081 176.600 0.008 0.000 1.045 46 K CA 1.782 58.072 56.287 0.006 0.000 0.954 46 K CB -1.048 31.454 32.500 0.004 0.000 0.732 46 K HN 0.557 nan 8.250 nan 0.000 0.442 47 G N -0.469 108.337 108.800 0.009 0.000 3.418 47 G HA2 0.229 4.188 3.960 -0.001 0.000 0.179 47 G HA3 0.229 4.188 3.960 -0.001 0.000 0.179 47 G C -0.824 174.084 174.900 0.014 0.000 1.212 47 G CA -0.377 44.729 45.100 0.009 0.000 0.935 47 G HN 0.162 nan 8.290 nan 0.000 0.716 48 Q N -0.303 119.503 119.800 0.011 0.000 2.204 48 Q HA 0.639 4.978 4.340 -0.001 0.000 0.254 48 Q C -1.148 174.862 176.000 0.017 0.000 0.981 48 Q CA -0.488 55.323 55.803 0.014 0.000 0.897 48 Q CB 2.550 31.292 28.738 0.008 0.000 1.273 48 Q HN 0.332 nan 8.270 nan 0.000 0.464 49 L N 1.393 122.629 121.223 0.022 0.000 2.441 49 L HA 0.362 4.702 4.340 -0.001 0.000 0.270 49 L C -0.384 176.506 176.870 0.033 0.000 0.973 49 L CA -0.530 54.326 54.840 0.027 0.000 0.842 49 L CB 1.995 44.070 42.059 0.026 0.000 1.239 49 L HN 0.461 nan 8.230 nan 0.000 0.406 50 K N 3.215 123.652 120.400 0.063 0.000 2.451 50 K HA 0.041 4.360 4.320 -0.001 0.000 0.280 50 K C -0.180 176.494 176.600 0.123 0.000 1.020 50 K CA 0.071 56.412 56.287 0.091 0.000 1.008 50 K CB 0.675 33.233 32.500 0.097 0.000 0.917 50 K HN 0.517 nan 8.250 nan 0.000 0.478 51 Q N 4.039 123.870 119.800 0.051 0.000 2.314 51 Q HA 0.172 4.511 4.340 -0.001 0.000 0.257 51 Q C -1.509 174.420 176.000 -0.118 0.000 0.975 51 Q CA -0.513 55.236 55.803 -0.090 0.000 0.933 51 Q CB 0.448 29.127 28.738 -0.099 0.000 1.195 51 Q HN 0.527 nan 8.270 nan 0.000 0.426 52 Y N 1.552 121.580 120.300 -0.453 0.000 2.644 52 Y HA 0.771 5.321 4.550 -0.001 0.000 0.338 52 Y C -1.723 173.769 175.900 -0.680 0.000 1.119 52 Y CA -1.637 56.197 58.100 -0.444 0.000 1.060 52 Y CB 1.066 39.487 38.460 -0.065 0.000 1.294 52 Y HN 0.329 nan 8.280 nan 0.000 0.472 53 F N 0.457 120.645 119.950 0.397 0.000 2.588 53 F HA 0.461 4.987 4.527 -0.001 0.000 0.314 53 F C -1.250 174.782 175.800 0.387 0.000 1.069 53 F CA -1.275 56.906 58.000 0.303 0.000 0.931 53 F CB 1.756 40.864 39.000 0.181 0.000 1.260 53 F HN 0.577 nan 8.300 nan 0.000 0.465 54 Y N 2.125 122.593 120.300 0.280 0.000 2.342 54 Y HA 0.478 5.027 4.550 -0.002 0.000 0.338 54 Y C -0.678 175.197 175.900 -0.042 0.000 0.965 54 Y CA -0.450 57.597 58.100 -0.088 0.000 1.159 54 Y CB 0.672 38.935 38.460 -0.328 0.000 1.157 54 Y HN 0.582 nan 8.280 nan 0.000 0.486 55 E N 3.894 123.845 120.200 -0.415 0.000 2.238 55 E HA 0.440 4.789 4.350 -0.001 0.000 0.267 55 E C -1.034 175.310 176.600 -0.426 0.000 0.887 55 E CA -1.009 55.221 56.400 -0.284 0.000 0.769 55 E CB 2.110 31.726 29.700 -0.140 0.000 1.187 55 E HN 0.493 nan 8.360 nan 0.000 0.416 56 T N 2.437 116.839 114.554 -0.253 0.000 2.863 56 T HA 0.513 4.862 4.350 -0.001 0.000 0.285 56 T C -0.617 174.005 174.700 -0.129 0.000 1.009 56 T CA -0.927 61.048 62.100 -0.208 0.000 0.989 56 T CB 1.256 70.048 68.868 -0.127 0.000 1.004 56 T HN 0.516 nan 8.240 nan 0.000 0.455 57 K N -0.298 120.035 120.400 -0.112 0.000 2.548 57 K HA 0.656 4.975 4.320 -0.001 0.000 0.282 57 K C -1.189 175.372 176.600 -0.065 0.000 1.006 57 K CA -0.933 55.306 56.287 -0.081 0.000 0.892 57 K CB 0.584 33.038 32.500 -0.076 0.000 1.499 57 K HN 0.499 nan 8.250 nan 0.000 0.433 58 c N 1.952 120.522 118.600 -0.051 0.000 2.633 58 c HA 0.098 4.667 4.570 -0.001 0.000 0.415 58 c C 0.455 174.523 174.090 -0.036 0.000 1.393 58 c CA -0.250 56.055 56.329 -0.040 0.000 1.700 58 c CB -1.172 41.319 42.510 -0.030 0.000 2.541 58 c HN 0.745 nan 8.230 nan 0.000 0.603 59 N N 5.558 124.237 118.700 -0.034 0.000 2.427 59 N HA 0.063 4.802 4.740 -0.001 0.000 0.269 59 N C -0.618 174.887 175.510 -0.008 0.000 1.235 59 N CA -1.663 51.371 53.050 -0.027 0.000 0.934 59 N CB 0.777 39.245 38.487 -0.031 0.000 1.121 59 N HN 0.476 nan 8.380 nan 0.000 0.480 60 P HA -0.117 nan 4.420 nan 0.000 0.222 60 P C 0.324 177.634 177.300 0.017 0.000 1.147 60 P CA 1.210 64.311 63.100 0.002 0.000 0.790 60 P CB 0.285 31.983 31.700 -0.003 0.000 0.780 61 M N -0.410 119.205 119.600 0.024 0.000 2.869 61 M HA 0.327 4.806 4.480 -0.001 0.000 0.353 61 M C 0.737 177.090 176.300 0.089 0.000 1.224 61 M CA -0.399 54.929 55.300 0.047 0.000 0.917 61 M CB 1.094 33.717 32.600 0.039 0.000 1.322 61 M HN -0.191 nan 8.290 nan 0.000 0.516 62 G N -1.025 107.827 108.800 0.086 0.000 2.511 62 G HA2 0.302 4.261 3.960 -0.001 0.000 0.316 62 G HA3 0.302 4.261 3.960 -0.001 0.000 0.316 62 G C -0.132 174.931 174.900 0.271 0.000 1.210 62 G CA -0.366 44.806 45.100 0.120 0.000 0.969 62 G HN 0.192 nan 8.290 nan 0.000 0.492 63 Y N -0.023 120.271 120.300 -0.009 0.000 2.242 63 Y HA -0.079 4.470 4.550 -0.002 0.000 0.291 63 Y C 2.977 178.872 175.900 -0.009 0.000 1.137 63 Y CA 1.303 59.398 58.100 -0.008 0.000 1.181 63 Y CB -1.010 37.446 38.460 -0.006 0.000 0.989 63 Y HN 0.474 nan 8.280 nan 0.000 0.527 64 T N -1.704 112.941 114.554 0.150 0.000 3.609 64 T HA 0.056 4.405 4.350 -0.001 0.000 0.245 64 T C 1.288 176.016 174.700 0.047 0.000 0.980 64 T CA -0.089 62.055 62.100 0.073 0.000 0.940 64 T CB -0.374 68.514 68.868 0.032 0.000 1.105 64 T HN 0.249 nan 8.240 nan 0.000 0.627 65 K N 1.107 121.539 120.400 0.054 0.000 2.418 65 K HA 0.000 4.319 4.320 -0.001 0.000 0.195 65 K C 2.000 178.612 176.600 0.020 0.000 1.035 65 K CA 0.877 57.183 56.287 0.031 0.000 1.003 65 K CB 0.239 32.759 32.500 0.033 0.000 0.793 65 K HN 0.745 nan 8.250 nan 0.000 0.494 66 E N -1.445 118.767 120.200 0.021 0.000 2.453 66 E HA 0.159 4.508 4.350 -0.001 0.000 0.211 66 E C 0.502 177.112 176.600 0.017 0.000 0.897 66 E CA -0.096 56.313 56.400 0.015 0.000 1.063 66 E CB 1.154 30.860 29.700 0.012 0.000 1.080 66 E HN 0.131 nan 8.360 nan 0.000 0.512 67 G N 0.621 109.432 108.800 0.019 0.000 2.579 67 G HA2 0.351 4.310 3.960 -0.001 0.000 0.292 67 G HA3 0.351 4.310 3.960 -0.001 0.000 0.292 67 G C -0.651 174.258 174.900 0.014 0.000 1.484 67 G CA -0.764 44.346 45.100 0.017 0.000 0.813 67 G HN 0.153 nan 8.290 nan 0.000 0.515 68 c N -0.210 118.391 118.600 0.001 0.000 2.580 68 c HA 0.718 5.287 4.570 -0.001 0.000 0.371 68 c C 1.027 175.120 174.090 0.004 0.000 1.308 68 c CA -0.660 55.665 56.329 -0.006 0.000 2.428 68 c CB 0.550 43.040 42.510 -0.032 0.000 2.529 68 c HN 0.916 nan 8.230 nan 0.000 0.657 69 R N 0.424 120.926 120.500 0.004 0.000 2.308 69 R HA 0.480 4.820 4.340 -0.001 0.000 0.305 69 R C 0.838 177.139 176.300 0.002 0.000 1.053 69 R CA 0.782 56.890 56.100 0.014 0.000 0.957 69 R CB 0.139 30.453 30.300 0.022 0.000 1.022 69 R HN 1.336 nan 8.270 nan 0.000 0.461 70 G N 4.375 113.183 108.800 0.012 0.000 2.132 70 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.228 70 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.228 70 G C -0.180 174.727 174.900 0.012 0.000 1.000 70 G CA -0.126 44.981 45.100 0.011 0.000 0.693 70 G HN 0.474 nan 8.290 nan 0.000 0.515 71 I N 1.481 122.062 120.570 0.017 0.000 2.371 71 I HA 0.205 4.374 4.170 -0.001 0.000 0.290 71 I C 0.538 176.710 176.117 0.092 0.000 1.028 71 I CA -1.127 60.192 61.300 0.032 0.000 1.345 71 I CB 1.300 39.311 38.000 0.018 0.000 1.407 71 I HN 0.144 nan 8.210 nan 0.000 0.501 72 D N 7.314 127.816 120.400 0.170 0.000 2.482 72 D HA -0.033 4.606 4.640 -0.001 0.000 0.244 72 D C 1.046 177.469 176.300 0.204 0.000 1.242 72 D CA 0.037 54.165 54.000 0.214 0.000 1.097 72 D CB 0.544 41.567 40.800 0.372 0.000 1.109 72 D HN 0.469 nan 8.370 nan 0.000 0.510 73 K N 1.875 122.331 120.400 0.093 0.000 2.362 73 K HA -0.172 4.147 4.320 -0.001 0.000 0.202 73 K C 1.869 178.449 176.600 -0.034 0.000 1.045 73 K CA 0.562 56.883 56.287 0.058 0.000 0.936 73 K CB 0.287 32.803 32.500 0.027 0.000 0.747 73 K HN 0.295 nan 8.250 nan 0.000 0.467 74 R N 0.437 120.837 120.500 -0.166 0.000 2.070 74 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 74 R C 1.891 177.908 176.300 -0.471 0.000 1.138 74 R CA 1.406 57.269 56.100 -0.396 0.000 0.936 74 R CB -0.155 29.723 30.300 -0.703 0.000 0.839 74 R HN 0.412 nan 8.270 nan 0.000 0.429 75 H N -2.534 116.454 119.070 -0.137 0.000 2.539 75 H HA 0.084 4.639 4.556 -0.002 0.000 0.269 75 H C -0.254 174.754 175.328 -0.533 0.000 0.980 75 H CA 0.315 56.100 56.048 -0.439 0.000 1.152 75 H CB 0.179 29.510 29.762 -0.718 0.000 1.407 75 H HN 0.166 nan 8.280 nan 0.000 0.564 76 W N 1.013 122.339 121.300 0.044 0.000 2.915 76 W HA 0.361 5.020 4.660 -0.001 0.000 0.337 76 W C -0.257 176.269 176.519 0.011 0.000 1.102 76 W CA -0.862 56.506 57.345 0.038 0.000 1.224 76 W CB 1.102 30.590 29.460 0.046 0.000 1.416 76 W HN -0.238 nan 8.180 nan 0.000 0.503 77 N N 1.220 120.130 118.700 0.349 0.000 2.417 77 N HA 0.626 5.366 4.740 -0.001 0.000 0.300 77 N C -0.690 174.911 175.510 0.152 0.000 1.102 77 N CA -0.250 52.910 53.050 0.183 0.000 0.886 77 N CB 2.031 40.600 38.487 0.136 0.000 1.203 77 N HN 0.473 nan 8.380 nan 0.000 0.496 78 S N 0.386 116.132 115.700 0.076 0.000 2.685 78 S HA 0.710 5.179 4.470 -0.001 0.000 0.282 78 S C -1.171 173.435 174.600 0.010 0.000 1.159 78 S CA -0.787 57.424 58.200 0.019 0.000 0.833 78 S CB 2.781 65.971 63.200 -0.017 0.000 1.151 78 S HN 0.556 nan 8.310 nan 0.000 0.485 79 Q N -0.463 119.331 119.800 -0.011 0.000 2.541 79 Q HA 0.443 4.782 4.340 -0.001 0.000 0.259 79 Q C -2.077 173.912 176.000 -0.020 0.000 0.974 79 Q CA -0.634 55.165 55.803 -0.008 0.000 0.955 79 Q CB 1.379 30.117 28.738 -0.000 0.000 1.517 79 Q HN 0.996 nan 8.270 nan 0.000 0.412 80 c N 3.981 122.572 118.600 -0.016 0.000 2.388 80 c HA 0.808 5.377 4.570 -0.001 0.000 0.362 80 c C -0.484 173.593 174.090 -0.022 0.000 1.266 80 c CA -0.411 55.904 56.329 -0.022 0.000 2.028 80 c CB -0.173 42.326 42.510 -0.019 0.000 2.440 80 c HN 0.752 nan 8.230 nan 0.000 0.547 81 R N 1.405 121.888 120.500 -0.028 0.000 2.725 81 R HA 0.541 4.880 4.340 -0.001 0.000 0.277 81 R C -1.301 174.977 176.300 -0.036 0.000 0.987 81 R CA -0.385 55.698 56.100 -0.029 0.000 0.901 81 R CB 0.484 30.768 30.300 -0.027 0.000 1.207 81 R HN 0.528 nan 8.270 nan 0.000 0.463 82 T N 2.498 117.029 114.554 -0.038 0.000 2.794 82 T HA 0.239 4.588 4.350 -0.001 0.000 0.296 82 T C 0.216 174.885 174.700 -0.051 0.000 0.949 82 T CA 0.034 62.106 62.100 -0.047 0.000 1.101 82 T CB 0.779 69.618 68.868 -0.049 0.000 0.905 82 T HN 0.656 nan 8.240 nan 0.000 0.516 83 T N 1.974 116.494 114.554 -0.056 0.000 2.918 83 T HA 0.619 4.968 4.350 -0.001 0.000 0.286 83 T C -0.464 174.187 174.700 -0.082 0.000 1.026 83 T CA -1.096 60.965 62.100 -0.064 0.000 1.031 83 T CB 1.542 70.376 68.868 -0.056 0.000 1.046 83 T HN 0.506 nan 8.240 nan 0.000 0.479 84 Q N 0.590 120.324 119.800 -0.110 0.000 2.297 84 Q HA 0.733 5.072 4.340 -0.001 0.000 0.269 84 Q C -0.570 175.312 176.000 -0.198 0.000 1.051 84 Q CA -1.045 54.668 55.803 -0.150 0.000 0.869 84 Q CB 2.140 30.770 28.738 -0.180 0.000 1.346 84 Q HN 0.753 nan 8.270 nan 0.000 0.457 85 S N -0.585 114.985 115.700 -0.217 0.000 2.661 85 S HA 0.573 5.042 4.470 -0.001 0.000 0.285 85 S C -1.879 172.556 174.600 -0.275 0.000 1.138 85 S CA -0.520 57.553 58.200 -0.212 0.000 0.855 85 S CB 0.733 63.898 63.200 -0.058 0.000 1.136 85 S HN 0.432 nan 8.310 nan 0.000 0.484 86 Y N 1.607 121.946 120.300 0.065 0.000 2.335 86 Y HA 0.507 5.057 4.550 -0.002 0.000 0.339 86 Y C 0.302 176.387 175.900 0.309 0.000 0.987 86 Y CA -0.622 57.573 58.100 0.158 0.000 1.140 86 Y CB 1.294 39.794 38.460 0.067 0.000 1.173 86 Y HN 0.476 nan 8.280 nan 0.000 0.486 87 V N 2.013 122.204 119.914 0.461 0.000 2.769 87 V HA 0.647 4.766 4.120 -0.001 0.000 0.312 87 V C -0.326 175.929 176.094 0.268 0.000 1.061 87 V CA -1.446 61.088 62.300 0.391 0.000 0.931 87 V CB 1.910 33.914 31.823 0.303 0.000 1.010 87 V HN 0.747 nan 8.190 nan 0.000 0.433 88 R N 2.034 122.570 120.500 0.061 0.000 2.490 88 R HA 0.763 5.102 4.340 -0.001 0.000 0.280 88 R C -0.241 176.191 176.300 0.220 0.000 1.077 88 R CA 0.418 56.396 56.100 -0.203 0.000 1.065 88 R CB 1.313 31.415 30.300 -0.332 0.000 1.003 88 R HN 1.232 nan 8.270 nan 0.000 0.470 89 A N 3.580 126.549 122.820 0.248 0.000 2.574 89 A HA 0.351 4.670 4.320 -0.001 0.000 0.297 89 A C -1.798 175.713 177.584 -0.121 0.000 1.062 89 A CA -0.774 51.408 52.037 0.242 0.000 0.686 89 A CB 1.405 20.579 19.000 0.290 0.000 1.285 89 A HN 0.565 nan 8.150 nan 0.000 0.403 90 L N 2.192 123.096 121.223 -0.532 0.000 2.319 90 L HA 0.714 5.053 4.340 -0.001 0.000 0.280 90 L C 0.530 177.178 176.870 -0.370 0.000 1.099 90 L CA 1.126 55.428 54.840 -0.897 0.000 0.828 90 L CB 0.724 42.174 42.059 -1.015 0.000 1.150 90 L HN 1.060 nan 8.230 nan 0.000 0.442 91 T N 2.254 116.634 114.554 -0.291 0.000 2.778 91 T HA 0.620 4.969 4.350 -0.001 0.000 0.293 91 T C -0.655 173.970 174.700 -0.125 0.000 1.144 91 T CA -0.897 61.120 62.100 -0.139 0.000 1.010 91 T CB 1.242 70.066 68.868 -0.074 0.000 1.325 91 T HN 0.669 nan 8.240 nan 0.000 0.515 92 M N 2.296 121.854 119.600 -0.072 0.000 2.326 92 M HA 0.437 4.916 4.480 -0.001 0.000 0.292 92 M C -1.463 174.819 176.300 -0.030 0.000 1.081 92 M CA -0.547 54.721 55.300 -0.054 0.000 0.919 92 M CB 1.840 34.411 32.600 -0.048 0.000 1.634 92 M HN 0.993 nan 8.290 nan 0.000 0.451 93 D N 2.105 122.492 120.400 -0.022 0.000 2.453 93 D HA 0.276 4.915 4.640 -0.001 0.000 0.282 93 D C 0.892 177.189 176.300 -0.006 0.000 1.222 93 D CA 0.170 54.164 54.000 -0.009 0.000 1.079 93 D CB 0.176 40.974 40.800 -0.003 0.000 1.128 93 D HN 0.572 nan 8.370 nan 0.000 0.568 94 S N -1.630 114.070 115.700 -0.001 0.000 2.436 94 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 94 S C 1.198 175.797 174.600 -0.002 0.000 1.014 94 S CA 0.343 58.543 58.200 -0.001 0.000 0.950 94 S CB -0.437 62.764 63.200 0.002 0.000 0.784 94 S HN 0.425 nan 8.310 nan 0.000 0.504 95 K N 1.448 121.847 120.400 -0.002 0.000 2.596 95 K HA 0.218 4.537 4.320 -0.001 0.000 0.211 95 K C -0.392 176.205 176.600 -0.005 0.000 1.046 95 K CA -0.256 56.030 56.287 -0.002 0.000 1.202 95 K CB 0.084 32.584 32.500 0.001 0.000 0.925 95 K HN 0.102 nan 8.250 nan 0.000 0.486 96 K N 0.501 120.897 120.400 -0.008 0.000 2.975 96 K HA -0.242 4.077 4.320 -0.001 0.000 0.257 96 K C -0.667 175.923 176.600 -0.016 0.000 1.005 96 K CA 1.019 57.299 56.287 -0.012 0.000 0.738 96 K CB -1.566 30.928 32.500 -0.010 0.000 1.236 96 K HN 0.392 nan 8.250 nan 0.000 0.483 97 R N 0.270 120.760 120.500 -0.016 0.000 2.312 97 R HA 0.492 4.831 4.340 -0.001 0.000 0.311 97 R C 0.619 176.898 176.300 -0.035 0.000 1.004 97 R CA -0.666 55.422 56.100 -0.019 0.000 0.902 97 R CB 0.884 31.178 30.300 -0.009 0.000 1.073 97 R HN 0.085 nan 8.270 nan 0.000 0.457 98 I N 1.749 122.291 120.570 -0.046 0.000 2.353 98 I HA 0.514 4.683 4.170 -0.001 0.000 0.293 98 I C 0.647 176.707 176.117 -0.095 0.000 0.992 98 I CA -0.019 61.231 61.300 -0.084 0.000 1.268 98 I CB 1.834 39.779 38.000 -0.090 0.000 1.387 98 I HN 0.756 nan 8.210 nan 0.000 0.478 99 G N 4.541 113.248 108.800 -0.155 0.000 2.466 99 G HA2 0.313 4.272 3.960 -0.001 0.000 0.291 99 G HA3 0.313 4.272 3.960 -0.001 0.000 0.291 99 G C -2.255 172.501 174.900 -0.241 0.000 1.460 99 G CA -0.846 44.167 45.100 -0.145 0.000 0.791 99 G HN 0.443 nan 8.290 nan 0.000 0.505 100 W N 0.874 122.148 121.300 -0.043 0.000 2.304 100 W HA 0.683 5.342 4.660 -0.002 0.000 0.313 100 W C 0.996 177.445 176.519 -0.116 0.000 1.323 100 W CA -0.077 57.216 57.345 -0.087 0.000 1.223 100 W CB 0.852 30.249 29.460 -0.104 0.000 1.237 100 W HN 0.261 nan 8.180 nan 0.000 0.535 101 R N 1.846 122.370 120.500 0.041 0.000 2.799 101 R HA 0.506 4.845 4.340 -0.001 0.000 0.270 101 R C -1.498 174.721 176.300 -0.135 0.000 1.010 101 R CA -1.351 54.741 56.100 -0.013 0.000 0.916 101 R CB 1.760 32.077 30.300 0.029 0.000 1.228 101 R HN 0.188 nan 8.270 nan 0.000 0.469 102 F N 2.541 122.550 119.950 0.099 0.000 2.410 102 F HA 0.445 4.972 4.527 -0.001 0.000 0.349 102 F C 0.572 176.482 175.800 0.183 0.000 1.117 102 F CA -0.533 57.547 58.000 0.133 0.000 1.104 102 F CB 0.935 39.945 39.000 0.016 0.000 1.122 102 F HN 0.285 nan 8.300 nan 0.000 0.483 103 I N 0.360 121.140 120.570 0.350 0.000 2.846 103 I HA 0.667 4.836 4.170 -0.001 0.000 0.307 103 I C -0.725 175.514 176.117 0.203 0.000 1.053 103 I CA -1.276 60.159 61.300 0.225 0.000 1.050 103 I CB 2.097 40.113 38.000 0.027 0.000 1.239 103 I HN 0.387 nan 8.210 nan 0.000 0.439 104 R N 4.001 124.535 120.500 0.057 0.000 2.297 104 R HA 0.718 5.057 4.340 -0.001 0.000 0.308 104 R C -0.742 175.470 176.300 -0.146 0.000 1.029 104 R CA -0.517 55.502 56.100 -0.134 0.000 0.929 104 R CB 1.451 31.643 30.300 -0.179 0.000 1.046 104 R HN 0.752 nan 8.270 nan 0.000 0.461 105 I N -1.681 118.795 120.570 -0.156 0.000 2.769 105 I HA 0.415 4.584 4.170 -0.001 0.000 0.298 105 I C -1.010 175.039 176.117 -0.113 0.000 1.128 105 I CA -1.366 59.846 61.300 -0.148 0.000 1.031 105 I CB 2.353 40.253 38.000 -0.167 0.000 1.235 105 I HN 0.263 nan 8.210 nan 0.000 0.423 106 D N 3.770 124.111 120.400 -0.099 0.000 2.417 106 D HA 0.196 4.835 4.640 -0.001 0.000 0.250 106 D C 0.966 177.222 176.300 -0.072 0.000 1.166 106 D CA 0.328 54.276 54.000 -0.086 0.000 0.881 106 D CB 1.338 42.087 40.800 -0.084 0.000 1.164 106 D HN 0.858 nan 8.370 nan 0.000 0.467 107 T N -1.955 112.563 114.554 -0.060 0.000 3.087 107 T HA 0.298 4.647 4.350 -0.001 0.000 0.283 107 T C 0.422 175.102 174.700 -0.032 0.000 0.956 107 T CA -0.348 61.733 62.100 -0.032 0.000 0.894 107 T CB 0.431 69.296 68.868 -0.004 0.000 1.160 107 T HN 0.224 nan 8.240 nan 0.000 0.532 108 S N -0.758 114.914 115.700 -0.048 0.000 2.615 108 S HA 0.580 5.049 4.470 -0.001 0.000 0.268 108 S C -2.059 172.512 174.600 -0.048 0.000 1.146 108 S CA -0.577 57.597 58.200 -0.043 0.000 0.818 108 S CB 1.559 64.738 63.200 -0.034 0.000 1.111 108 S HN 0.515 nan 8.310 nan 0.000 0.465 109 c N 3.837 122.410 118.600 -0.044 0.000 2.407 109 c HA 0.828 5.397 4.570 -0.001 0.000 0.328 109 c C -0.561 173.505 174.090 -0.041 0.000 1.137 109 c CA -0.065 56.238 56.329 -0.043 0.000 1.390 109 c CB -0.990 41.494 42.510 -0.044 0.000 1.989 109 c HN 0.799 nan 8.230 nan 0.000 0.432 110 V N 3.600 123.489 119.914 -0.041 0.000 2.919 110 V HA 0.755 4.875 4.120 -0.001 0.000 0.316 110 V C 0.073 176.138 176.094 -0.047 0.000 1.077 110 V CA -0.629 61.644 62.300 -0.044 0.000 0.977 110 V CB 1.161 32.957 31.823 -0.045 0.000 1.039 110 V HN 0.920 nan 8.190 nan 0.000 0.441 111 c N 2.705 121.271 118.600 -0.057 0.000 2.330 111 c HA 0.779 5.348 4.570 -0.001 0.000 0.344 111 c C 0.521 174.560 174.090 -0.085 0.000 1.273 111 c CA 0.362 56.650 56.329 -0.068 0.000 1.879 111 c CB -0.154 42.309 42.510 -0.078 0.000 2.376 111 c HN 1.089 nan 8.230 nan 0.000 0.534 112 T N 7.179 121.688 114.554 -0.075 0.000 2.829 112 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 112 T C -0.647 174.000 174.700 -0.089 0.000 0.999 112 T CA -0.202 61.851 62.100 -0.079 0.000 0.983 112 T CB 1.012 69.854 68.868 -0.043 0.000 0.968 112 T HN 0.599 nan 8.240 nan 0.000 0.446 113 L N 2.970 124.110 121.223 -0.139 0.000 2.334 113 L HA 0.779 5.118 4.340 -0.001 0.000 0.273 113 L C 0.466 177.381 176.870 0.075 0.000 1.013 113 L CA -0.961 53.796 54.840 -0.138 0.000 0.816 113 L CB 1.847 43.519 42.059 -0.644 0.000 1.278 113 L HN 0.700 nan 8.230 nan 0.000 0.431 114 T N -0.989 113.720 114.554 0.259 0.000 2.886 114 T HA 0.658 5.007 4.350 -0.001 0.000 0.292 114 T C -0.457 174.494 174.700 0.418 0.000 1.012 114 T CA -0.739 61.531 62.100 0.283 0.000 0.982 114 T CB 1.403 70.359 68.868 0.147 0.000 1.018 114 T HN 0.197 nan 8.240 nan 0.000 0.451 115 I N 2.815 123.560 120.570 0.291 0.000 2.598 115 I HA 0.242 4.411 4.170 -0.001 0.000 0.284 115 I C 1.094 177.219 176.117 0.012 0.000 1.140 115 I CA -0.093 61.214 61.300 0.012 0.000 1.420 115 I CB 0.162 38.089 38.000 -0.122 0.000 1.387 115 I HN 0.625 nan 8.210 nan 0.000 0.553 116 K N 0.000 120.383 120.400 -0.029 0.000 2.780 116 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 116 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 116 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543