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 1bao_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINFTSGFR NSDRILYSSD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.128 176.117 0.018 0.000 1.063 4 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 4 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 5 N N 1.995 120.697 118.700 0.004 0.000 2.301 5 N HA 0.112 4.851 4.740 -0.001 0.000 0.247 5 N C -0.444 175.045 175.510 -0.036 0.000 1.347 5 N CA -0.074 52.992 53.050 0.027 0.000 0.844 5 N CB 0.572 39.028 38.487 -0.052 0.000 1.332 5 N HN 0.615 nan 8.380 nan 0.000 0.494 6 T N -3.155 111.381 114.554 -0.030 0.000 2.927 6 T HA 0.467 4.817 4.350 -0.001 0.000 0.281 6 T C 0.995 175.681 174.700 -0.022 0.000 0.998 6 T CA -0.575 61.491 62.100 -0.058 0.000 1.019 6 T CB 0.604 69.482 68.868 0.017 0.000 1.061 6 T HN -0.126 nan 8.240 nan 0.000 0.518 7 F N 0.729 120.711 119.950 0.054 0.000 2.069 7 F HA -0.077 4.450 4.527 -0.001 0.000 0.298 7 F C 2.504 178.334 175.800 0.049 0.000 1.113 7 F CA 1.743 59.776 58.000 0.055 0.000 1.214 7 F CB -0.580 38.447 39.000 0.045 0.000 0.978 7 F HN 0.623 nan 8.300 nan 0.000 0.474 8 D N -0.266 120.274 120.400 0.233 0.000 2.097 8 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 8 D C 2.498 178.863 176.300 0.109 0.000 0.989 8 D CA 1.643 55.726 54.000 0.139 0.000 0.827 8 D CB -0.834 40.027 40.800 0.101 0.000 0.966 8 D HN 0.375 nan 8.370 nan 0.000 0.456 9 G N 0.738 109.597 108.800 0.098 0.000 2.402 9 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 9 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 9 G C 1.865 176.827 174.900 0.105 0.000 1.162 9 G CA 0.488 45.643 45.100 0.092 0.000 0.777 9 G HN 0.211 nan 8.290 nan 0.000 0.539 10 V N 1.268 121.232 119.914 0.084 0.000 2.591 10 V HA 0.008 4.127 4.120 -0.001 0.000 0.249 10 V C 3.215 179.348 176.094 0.065 0.000 1.053 10 V CA 1.597 63.927 62.300 0.050 0.000 1.068 10 V CB -0.460 31.362 31.823 -0.002 0.000 0.689 10 V HN 0.462 nan 8.190 nan 0.000 0.462 11 A N 0.185 123.065 122.820 0.100 0.000 1.858 11 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 11 A C 2.049 179.657 177.584 0.039 0.000 1.190 11 A CA 2.062 54.156 52.037 0.094 0.000 0.617 11 A CB -0.684 18.392 19.000 0.126 0.000 0.827 11 A HN 0.493 nan 8.150 nan 0.000 0.443 12 D N -1.680 118.745 120.400 0.041 0.000 2.104 12 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 12 D C 1.710 177.966 176.300 -0.073 0.000 0.994 12 D CA 1.646 55.635 54.000 -0.018 0.000 0.830 12 D CB -0.479 40.327 40.800 0.011 0.000 0.959 12 D HN 0.573 nan 8.370 nan 0.000 0.452 13 Y N 1.314 121.567 120.300 -0.079 0.000 2.097 13 Y HA -0.205 4.344 4.550 -0.001 0.000 0.282 13 Y C 2.353 178.138 175.900 -0.191 0.000 1.152 13 Y CA 1.428 59.514 58.100 -0.024 0.000 1.136 13 Y CB -0.445 38.037 38.460 0.036 0.000 0.975 13 Y HN -0.079 nan 8.280 nan 0.000 0.498 14 L N -0.182 121.008 121.223 -0.055 0.000 2.046 14 L HA -0.281 4.059 4.340 -0.001 0.000 0.208 14 L C 2.562 179.005 176.870 -0.713 0.000 1.077 14 L CA 1.604 56.256 54.840 -0.314 0.000 0.747 14 L CB -0.619 41.315 42.059 -0.208 0.000 0.896 14 L HN 0.323 nan 8.230 nan 0.000 0.432 15 Q N -0.827 118.680 119.800 -0.489 0.000 2.119 15 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 15 Q C 2.167 177.743 176.000 -0.707 0.000 0.972 15 Q CA 2.000 57.503 55.803 -0.499 0.000 0.847 15 Q CB -0.214 28.400 28.738 -0.207 0.000 0.903 15 Q HN 0.549 nan 8.270 nan 0.000 0.433 16 T N -0.095 113.973 114.554 -0.809 0.000 2.770 16 T HA -0.083 4.266 4.350 -0.001 0.000 0.258 16 T C 1.238 174.981 174.700 -1.595 0.000 1.039 16 T CA 1.100 62.525 62.100 -1.125 0.000 1.143 16 T CB -0.243 67.908 68.868 -1.196 0.000 0.866 16 T HN 0.266 nan 8.240 nan 0.000 0.428 17 Y N 0.286 119.971 120.300 -1.024 0.000 2.478 17 Y HA 0.251 4.801 4.550 -0.001 0.000 0.261 17 Y C 0.612 176.061 175.900 -0.751 0.000 1.127 17 Y CA -0.755 56.813 58.100 -0.886 0.000 1.288 17 Y CB -0.771 37.146 38.460 -0.905 0.000 1.084 17 Y HN 0.445 nan 8.280 nan 0.000 0.530 18 H N -0.002 118.761 119.070 -0.510 0.000 2.839 18 H HA -0.191 4.365 4.556 -0.001 0.000 0.298 18 H C -0.250 175.065 175.328 -0.022 0.000 1.224 18 H CA 0.689 56.392 56.048 -0.575 0.000 1.144 18 H CB -1.877 27.748 29.762 -0.228 0.000 1.372 18 H HN 0.458 nan 8.280 nan 0.000 0.408 19 K N -1.123 119.303 120.400 0.042 0.000 2.658 19 K HA 0.533 4.853 4.320 -0.001 0.000 0.293 19 K C -1.217 175.490 176.600 0.179 0.000 1.026 19 K CA -1.164 55.245 56.287 0.204 0.000 0.871 19 K CB 1.588 34.219 32.500 0.218 0.000 1.524 19 K HN 0.012 nan 8.250 nan 0.000 0.400 20 L N 1.402 122.681 121.223 0.093 0.000 2.418 20 L HA 0.380 4.720 4.340 -0.001 0.000 0.265 20 L C -2.019 174.821 176.870 -0.050 0.000 1.143 20 L CA -1.927 52.866 54.840 -0.078 0.000 0.809 20 L CB 0.789 42.731 42.059 -0.195 0.000 1.124 20 L HN 0.536 nan 8.230 nan 0.000 0.456 21 P HA 0.056 nan 4.420 nan 0.000 0.271 21 P C 0.286 177.559 177.300 -0.046 0.000 1.233 21 P CA 0.217 63.012 63.100 -0.507 0.000 0.789 21 P CB 0.338 31.727 31.700 -0.518 0.000 0.951 22 D N 0.951 121.282 120.400 -0.114 0.000 2.221 22 D HA -0.191 4.449 4.640 -0.001 0.000 0.204 22 D C 1.086 177.364 176.300 -0.036 0.000 0.982 22 D CA 1.429 55.404 54.000 -0.042 0.000 0.857 22 D CB -0.947 39.819 40.800 -0.056 0.000 0.934 22 D HN 0.565 nan 8.370 nan 0.000 0.475 23 N N -1.027 117.621 118.700 -0.086 0.000 2.461 23 N HA 0.027 4.766 4.740 -0.001 0.000 0.188 23 N C -0.612 174.690 175.510 -0.345 0.000 1.134 23 N CA -0.010 52.910 53.050 -0.217 0.000 0.878 23 N CB -0.210 38.088 38.487 -0.315 0.000 0.972 23 N HN 0.498 nan 8.380 nan 0.000 0.456 24 Y N 1.194 121.458 120.300 -0.061 0.000 2.419 24 Y HA 0.561 5.110 4.550 -0.001 0.000 0.328 24 Y C 0.654 176.535 175.900 -0.032 0.000 1.162 24 Y CA -1.094 56.979 58.100 -0.045 0.000 1.174 24 Y CB 1.414 39.862 38.460 -0.021 0.000 1.228 24 Y HN -0.054 nan 8.280 nan 0.000 0.473 25 I N -1.261 119.366 120.570 0.095 0.000 2.722 25 I HA 0.572 4.741 4.170 -0.001 0.000 0.295 25 I C -0.168 175.976 176.117 0.045 0.000 1.161 25 I CA -1.136 60.194 61.300 0.050 0.000 1.032 25 I CB 2.094 40.084 38.000 -0.016 0.000 1.244 25 I HN 0.580 nan 8.210 nan 0.000 0.421 26 T N 0.640 115.231 114.554 0.062 0.000 2.701 26 T HA 0.276 4.626 4.350 -0.001 0.000 0.303 26 T C 0.791 175.511 174.700 0.035 0.000 1.030 26 T CA -0.326 61.811 62.100 0.063 0.000 1.010 26 T CB 0.833 69.750 68.868 0.082 0.000 1.007 26 T HN 0.804 nan 8.240 nan 0.000 0.532 27 K N 0.370 120.810 120.400 0.067 0.000 2.283 27 K HA -0.028 4.292 4.320 -0.001 0.000 0.202 27 K C 2.509 179.229 176.600 0.201 0.000 1.048 27 K CA 0.941 57.309 56.287 0.135 0.000 0.948 27 K CB -0.157 32.495 32.500 0.254 0.000 0.742 27 K HN 0.500 nan 8.250 nan 0.000 0.458 28 S N 1.349 117.131 115.700 0.137 0.000 2.425 28 S HA -0.048 4.422 4.470 -0.001 0.000 0.225 28 S C 1.636 176.300 174.600 0.107 0.000 1.024 28 S CA 0.742 59.016 58.200 0.122 0.000 0.951 28 S CB 0.076 63.330 63.200 0.090 0.000 0.796 28 S HN 0.347 nan 8.310 nan 0.000 0.498 29 E N 1.894 122.144 120.200 0.085 0.000 2.072 29 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 29 E C 2.368 179.016 176.600 0.080 0.000 0.985 29 E CA 0.985 57.425 56.400 0.067 0.000 0.801 29 E CB -0.262 29.466 29.700 0.047 0.000 0.750 29 E HN 0.482 nan 8.360 nan 0.000 0.452 30 A N 1.724 124.594 122.820 0.083 0.000 1.858 30 A HA -0.279 4.041 4.320 -0.001 0.000 0.216 30 A C 2.149 179.901 177.584 0.280 0.000 1.190 30 A CA 1.632 53.739 52.037 0.116 0.000 0.617 30 A CB -0.623 18.323 19.000 -0.090 0.000 0.827 30 A HN 0.157 nan 8.150 nan 0.000 0.443 31 Q N -0.652 119.350 119.800 0.337 0.000 2.045 31 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 31 Q C 2.431 178.518 176.000 0.145 0.000 0.991 31 Q CA 1.761 57.712 55.803 0.247 0.000 0.851 31 Q CB -0.466 28.375 28.738 0.172 0.000 0.911 31 Q HN 0.691 nan 8.270 nan 0.000 0.418 32 A N 0.690 123.580 122.820 0.116 0.000 1.940 32 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 32 A C 1.941 179.570 177.584 0.075 0.000 1.176 32 A CA 1.154 53.238 52.037 0.079 0.000 0.631 32 A CB -0.623 18.415 19.000 0.063 0.000 0.814 32 A HN 0.351 nan 8.150 nan 0.000 0.446 33 L N -1.501 119.775 121.223 0.089 0.000 2.610 33 L HA 0.087 4.427 4.340 -0.001 0.000 0.232 33 L C 1.579 178.503 176.870 0.091 0.000 1.149 33 L CA 0.749 55.636 54.840 0.078 0.000 0.872 33 L CB -0.249 41.853 42.059 0.071 0.000 0.992 33 L HN 0.675 nan 8.230 nan 0.000 0.447 34 G N -1.237 107.629 108.800 0.110 0.000 2.138 34 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.193 34 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.193 34 G C -0.280 174.710 174.900 0.150 0.000 0.998 34 G CA -0.288 44.871 45.100 0.099 0.000 0.668 34 G HN 0.312 nan 8.290 nan 0.000 0.516 35 W N 1.468 122.767 121.300 -0.001 0.000 2.303 35 W HA 0.546 5.205 4.660 -0.001 0.000 0.318 35 W C -0.220 176.297 176.519 -0.004 0.000 1.362 35 W CA -0.689 56.650 57.345 -0.009 0.000 1.234 35 W CB 0.947 30.399 29.460 -0.013 0.000 1.248 35 W HN 0.303 nan 8.180 nan 0.000 0.546 36 V N 9.405 129.056 119.914 -0.438 0.000 2.349 36 V HA 0.323 4.443 4.120 -0.001 0.000 0.284 36 V C 1.075 176.704 176.094 -0.775 0.000 1.014 36 V CA -0.147 61.835 62.300 -0.529 0.000 0.826 36 V CB 0.250 31.937 31.823 -0.225 0.000 1.009 36 V HN 0.875 nan 8.190 nan 0.000 0.431 37 A N 3.883 126.046 122.820 -1.094 0.000 1.869 37 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 37 A C 2.282 179.779 177.584 -0.145 0.000 1.203 37 A CA 2.670 54.259 52.037 -0.747 0.000 0.638 37 A CB -0.576 18.012 19.000 -0.685 0.000 0.831 37 A HN 0.703 nan 8.150 nan 0.000 0.450 38 S N -0.530 115.119 115.700 -0.085 0.000 2.465 38 S HA -0.111 4.359 4.470 -0.001 0.000 0.241 38 S C 1.668 176.378 174.600 0.183 0.000 1.000 38 S CA 1.622 59.884 58.200 0.103 0.000 0.964 38 S CB -0.184 63.024 63.200 0.013 0.000 0.763 38 S HN 0.635 nan 8.310 nan 0.000 0.512 39 K N 0.189 120.588 120.400 -0.002 0.000 2.379 39 K HA 0.207 4.527 4.320 -0.001 0.000 0.194 39 K C 1.102 177.519 176.600 -0.304 0.000 1.031 39 K CA 0.378 56.636 56.287 -0.048 0.000 1.037 39 K CB 0.187 32.647 32.500 -0.067 0.000 0.824 39 K HN 0.300 nan 8.250 nan 0.000 0.516 40 G N 3.494 111.954 108.800 -0.567 0.000 2.323 40 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 40 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 40 G C 0.091 174.818 174.900 -0.289 0.000 1.040 40 G CA 0.694 45.249 45.100 -0.908 0.000 0.942 40 G HN 0.513 nan 8.290 nan 0.000 0.506 41 N N -0.508 118.169 118.700 -0.039 0.000 2.238 41 N HA 0.185 4.925 4.740 -0.001 0.000 0.222 41 N C 1.690 177.323 175.510 0.205 0.000 1.133 41 N CA 0.226 53.317 53.050 0.069 0.000 0.854 41 N CB 0.154 38.660 38.487 0.031 0.000 1.041 41 N HN 0.436 nan 8.380 nan 0.000 0.510 42 L N 1.325 122.745 121.223 0.329 0.000 1.990 42 L HA -0.044 4.295 4.340 -0.001 0.000 0.213 42 L C 2.078 179.037 176.870 0.149 0.000 1.072 42 L CA 2.165 57.126 54.840 0.201 0.000 0.755 42 L CB -0.986 40.992 42.059 -0.135 0.000 0.889 42 L HN 0.282 nan 8.230 nan 0.000 0.432 43 A N -1.518 121.408 122.820 0.177 0.000 2.248 43 A HA -0.102 4.218 4.320 -0.001 0.000 0.210 43 A C 1.697 179.301 177.584 0.034 0.000 1.174 43 A CA 1.315 53.396 52.037 0.073 0.000 0.750 43 A CB -0.684 18.305 19.000 -0.019 0.000 0.780 43 A HN 0.628 nan 8.150 nan 0.000 0.478 44 D N -0.512 119.918 120.400 0.051 0.000 2.259 44 D HA -0.036 4.604 4.640 -0.001 0.000 0.216 44 D C 2.033 178.356 176.300 0.038 0.000 0.961 44 D CA 1.702 55.722 54.000 0.033 0.000 0.878 44 D CB -0.082 40.736 40.800 0.031 0.000 1.009 44 D HN 0.459 nan 8.370 nan 0.000 0.490 45 V N -1.792 118.160 119.914 0.063 0.000 3.506 45 V HA 0.545 4.665 4.120 -0.001 0.000 0.263 45 V C 0.776 176.894 176.094 0.041 0.000 1.203 45 V CA 0.496 62.831 62.300 0.059 0.000 1.133 45 V CB 0.103 31.982 31.823 0.093 0.000 0.802 45 V HN 0.083 nan 8.190 nan 0.000 0.459 46 A N 0.684 123.523 122.820 0.031 0.000 3.307 46 A HA 0.696 5.015 4.320 -0.001 0.000 0.289 46 A C -3.016 174.567 177.584 -0.002 0.000 1.138 46 A CA -0.995 51.045 52.037 0.004 0.000 0.860 46 A CB 0.163 19.154 19.000 -0.015 0.000 1.318 46 A HN 0.337 nan 8.150 nan 0.000 0.551 47 P HA 0.307 nan 4.420 nan 0.000 0.263 47 P C 1.273 178.549 177.300 -0.040 0.000 1.195 47 P CA 2.261 65.348 63.100 -0.022 0.000 0.762 47 P CB 0.826 32.512 31.700 -0.023 0.000 0.799 48 G N 1.560 110.327 108.800 -0.054 0.000 2.225 48 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 48 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 48 G C 0.256 175.098 174.900 -0.097 0.000 0.988 48 G CA 0.041 45.094 45.100 -0.079 0.000 0.625 48 G HN 0.495 nan 8.290 nan 0.000 0.527 49 K N 1.003 121.355 120.400 -0.081 0.000 2.098 49 K HA 0.817 5.137 4.320 -0.001 0.000 0.261 49 K C 0.094 176.622 176.600 -0.120 0.000 0.987 49 K CA -0.215 55.991 56.287 -0.135 0.000 0.916 49 K CB 1.538 33.974 32.500 -0.108 0.000 1.039 49 K HN 0.180 nan 8.250 nan 0.000 0.455 50 S N 1.247 116.769 115.700 -0.296 0.000 2.570 50 S HA 0.529 4.998 4.470 -0.001 0.000 0.286 50 S C -0.642 173.777 174.600 -0.300 0.000 1.099 50 S CA -0.831 57.172 58.200 -0.328 0.000 0.913 50 S CB 1.051 64.001 63.200 -0.417 0.000 1.085 50 S HN 0.294 nan 8.310 nan 0.000 0.480 51 I N 2.529 122.914 120.570 -0.309 0.000 2.471 51 I HA 0.573 4.743 4.170 -0.001 0.000 0.286 51 I C 0.889 177.085 176.117 0.132 0.000 1.079 51 I CA 0.528 61.716 61.300 -0.185 0.000 1.398 51 I CB -0.035 37.748 38.000 -0.363 0.000 1.403 51 I HN 0.834 nan 8.210 nan 0.000 0.530 52 G N 2.678 111.612 108.800 0.223 0.000 2.547 52 G HA2 0.510 4.470 3.960 -0.001 0.000 0.291 52 G HA3 0.510 4.470 3.960 -0.001 0.000 0.291 52 G C 0.017 175.031 174.900 0.190 0.000 1.471 52 G CA 0.149 45.396 45.100 0.246 0.000 0.798 52 G HN 0.930 nan 8.290 nan 0.000 0.504 53 G N -0.507 108.412 108.800 0.200 0.000 2.194 53 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 53 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 53 G C -0.002 174.984 174.900 0.144 0.000 0.987 53 G CA 0.448 45.673 45.100 0.208 0.000 0.635 53 G HN 0.813 nan 8.290 nan 0.000 0.520 54 D N 0.920 121.397 120.400 0.128 0.000 2.341 54 D HA 0.349 4.989 4.640 -0.001 0.000 0.245 54 D C 0.983 177.335 176.300 0.087 0.000 1.106 54 D CA -0.185 53.877 54.000 0.103 0.000 0.905 54 D CB 1.064 41.933 40.800 0.116 0.000 1.202 54 D HN 0.081 nan 8.370 nan 0.000 0.426 55 I N 1.756 122.364 120.570 0.064 0.000 2.588 55 I HA -0.002 4.168 4.170 -0.001 0.000 0.283 55 I C 0.084 176.261 176.117 0.100 0.000 1.119 55 I CA 0.054 61.387 61.300 0.055 0.000 1.419 55 I CB 0.179 38.189 38.000 0.016 0.000 1.394 55 I HN 0.207 nan 8.210 nan 0.000 0.562 56 F N 5.591 125.524 119.950 -0.029 0.000 2.411 56 F HA 0.185 4.712 4.527 -0.001 0.000 0.352 56 F C 1.295 177.060 175.800 -0.058 0.000 1.123 56 F CA -0.530 57.428 58.000 -0.070 0.000 1.044 56 F CB 1.504 40.454 39.000 -0.083 0.000 1.135 56 F HN 0.534 nan 8.300 nan 0.000 0.461 57 S N 3.134 118.470 115.700 -0.606 0.000 2.461 57 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 57 S C 1.017 175.392 174.600 -0.376 0.000 1.005 57 S CA 0.870 58.844 58.200 -0.377 0.000 0.942 57 S CB -0.520 62.482 63.200 -0.330 0.000 0.776 57 S HN 0.866 nan 8.310 nan 0.000 0.514 58 N N 0.726 119.035 118.700 -0.652 0.000 2.776 58 N HA -0.225 4.514 4.740 -0.001 0.000 0.250 58 N C 0.871 176.257 175.510 -0.206 0.000 1.112 58 N CA 1.303 54.199 53.050 -0.255 0.000 0.733 58 N CB -2.087 36.305 38.487 -0.159 0.000 1.097 58 N HN 0.671 nan 8.380 nan 0.000 0.558 59 R N 0.484 120.826 120.500 -0.263 0.000 2.127 59 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 59 R C 1.804 178.051 176.300 -0.089 0.000 1.134 59 R CA 2.039 58.044 56.100 -0.157 0.000 0.975 59 R CB -1.069 29.126 30.300 -0.175 0.000 0.865 59 R HN 0.799 nan 8.270 nan 0.000 0.447 60 E N -0.862 119.305 120.200 -0.056 0.000 2.502 60 E HA 0.192 4.542 4.350 -0.001 0.000 0.194 60 E C 0.980 177.576 176.600 -0.006 0.000 1.062 60 E CA 0.123 56.520 56.400 -0.005 0.000 0.867 60 E CB 0.304 30.033 29.700 0.048 0.000 0.888 60 E HN 0.681 nan 8.360 nan 0.000 0.510 61 G N 2.508 111.285 108.800 -0.038 0.000 2.198 61 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 61 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 61 G C 0.634 175.488 174.900 -0.077 0.000 1.025 61 G CA 0.700 45.763 45.100 -0.061 0.000 0.769 61 G HN 0.295 nan 8.290 nan 0.000 0.507 62 K N -1.029 119.332 120.400 -0.065 0.000 2.525 62 K HA 0.302 4.621 4.320 -0.001 0.000 0.192 62 K C 0.961 177.388 176.600 -0.288 0.000 1.029 62 K CA 0.369 56.626 56.287 -0.049 0.000 1.029 62 K CB 0.308 32.921 32.500 0.189 0.000 0.814 62 K HN 0.471 nan 8.250 nan 0.000 0.503 63 L N 1.366 122.276 121.223 -0.523 0.000 2.333 63 L HA 0.374 4.713 4.340 -0.001 0.000 0.269 63 L C -2.453 174.172 176.870 -0.410 0.000 1.010 63 L CA -2.809 51.528 54.840 -0.839 0.000 0.818 63 L CB 1.366 42.409 42.059 -1.694 0.000 1.306 63 L HN -0.211 nan 8.230 nan 0.000 0.430 64 P HA 0.091 nan 4.420 nan 0.000 0.262 64 P C -0.242 177.202 177.300 0.240 0.000 1.199 64 P CA -0.020 63.114 63.100 0.055 0.000 0.763 64 P CB 0.509 32.278 31.700 0.116 0.000 0.790 65 G N 1.456 110.340 108.800 0.140 0.000 2.462 65 G HA2 0.727 4.687 3.960 -0.001 0.000 0.319 65 G HA3 0.727 4.687 3.960 -0.001 0.000 0.319 65 G C -0.928 174.012 174.900 0.066 0.000 1.171 65 G CA -0.351 44.836 45.100 0.145 0.000 0.920 65 G HN 0.669 nan 8.290 nan 0.000 0.499 66 K N -0.210 120.205 120.400 0.025 0.000 2.589 66 K HA 0.635 4.955 4.320 -0.001 0.000 0.265 66 K C -0.086 176.493 176.600 -0.036 0.000 0.935 66 K CA -0.378 55.900 56.287 -0.015 0.000 0.850 66 K CB 0.781 33.258 32.500 -0.038 0.000 1.372 66 K HN 1.264 nan 8.250 nan 0.000 0.420 67 S N 0.622 116.302 115.700 -0.033 0.000 2.596 67 S HA 0.410 4.880 4.470 -0.001 0.000 0.298 67 S C 1.544 176.108 174.600 -0.060 0.000 1.255 67 S CA 0.825 59.002 58.200 -0.039 0.000 1.083 67 S CB 0.132 63.313 63.200 -0.031 0.000 0.837 67 S HN 2.453 nan 8.310 nan 0.000 0.499 68 G N 2.215 110.976 108.800 -0.065 0.000 2.184 68 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 68 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 68 G C 0.101 174.921 174.900 -0.134 0.000 0.975 68 G CA 0.319 45.368 45.100 -0.085 0.000 0.642 68 G HN 0.875 nan 8.290 nan 0.000 0.536 69 R N 0.965 121.371 120.500 -0.156 0.000 2.265 69 R HA 0.522 4.862 4.340 -0.001 0.000 0.314 69 R C 0.298 176.421 176.300 -0.295 0.000 1.053 69 R CA 0.504 56.441 56.100 -0.272 0.000 0.931 69 R CB 0.511 30.614 30.300 -0.327 0.000 1.024 69 R HN 0.359 nan 8.270 nan 0.000 0.457 70 T N 1.585 115.922 114.554 -0.363 0.000 2.888 70 T HA 0.426 4.775 4.350 -0.001 0.000 0.284 70 T C -0.893 173.557 174.700 -0.415 0.000 1.017 70 T CA -0.724 61.217 62.100 -0.266 0.000 1.022 70 T CB 0.767 69.539 68.868 -0.161 0.000 1.013 70 T HN 0.609 nan 8.240 nan 0.000 0.465 71 W N 2.601 123.807 121.300 -0.158 0.000 2.469 71 W HA 0.683 5.343 4.660 -0.001 0.000 0.320 71 W C 0.630 177.023 176.519 -0.211 0.000 1.086 71 W CA -0.939 56.297 57.345 -0.181 0.000 1.211 71 W CB 1.390 30.805 29.460 -0.076 0.000 1.298 71 W HN 0.461 nan 8.180 nan 0.000 0.525 72 R N 1.702 122.100 120.500 -0.169 0.000 2.888 72 R HA 0.580 4.919 4.340 -0.001 0.000 0.264 72 R C -0.737 175.401 176.300 -0.270 0.000 1.045 72 R CA -1.198 54.707 56.100 -0.324 0.000 0.962 72 R CB 1.881 31.784 30.300 -0.661 0.000 1.210 72 R HN 0.719 nan 8.270 nan 0.000 0.479 73 E N -0.410 119.785 120.200 -0.008 0.000 2.446 73 E HA 0.838 5.188 4.350 -0.001 0.000 0.276 73 E C -1.517 175.244 176.600 0.268 0.000 0.969 73 E CA -1.269 55.235 56.400 0.173 0.000 0.800 73 E CB 2.202 32.028 29.700 0.210 0.000 1.341 73 E HN 0.608 nan 8.360 nan 0.000 0.460 74 A N 1.133 124.107 122.820 0.257 0.000 2.574 74 A HA 0.519 4.838 4.320 -0.001 0.000 0.297 74 A C -1.754 175.941 177.584 0.184 0.000 1.062 74 A CA -0.971 51.174 52.037 0.181 0.000 0.686 74 A CB 1.404 20.356 19.000 -0.080 0.000 1.285 74 A HN 0.584 nan 8.150 nan 0.000 0.403 75 D N 1.366 121.896 120.400 0.217 0.000 2.350 75 D HA 0.503 5.143 4.640 -0.001 0.000 0.249 75 D C -0.007 176.357 176.300 0.106 0.000 1.119 75 D CA 0.378 54.446 54.000 0.114 0.000 0.886 75 D CB 0.770 41.576 40.800 0.010 0.000 1.195 75 D HN 0.306 nan 8.370 nan 0.000 0.437 76 I N 2.191 122.721 120.570 -0.066 0.000 2.603 76 I HA 0.206 4.376 4.170 -0.001 0.000 0.300 76 I C 0.515 176.521 176.117 -0.185 0.000 1.017 76 I CA -0.624 60.523 61.300 -0.255 0.000 1.098 76 I CB 1.423 38.894 38.000 -0.882 0.000 1.279 76 I HN 0.353 nan 8.210 nan 0.000 0.437 77 N N 2.258 120.862 118.700 -0.159 0.000 2.741 77 N HA -0.279 4.460 4.740 -0.001 0.000 0.251 77 N C -0.476 175.037 175.510 0.005 0.000 1.112 77 N CA 0.792 53.793 53.050 -0.082 0.000 0.750 77 N CB -1.563 36.867 38.487 -0.095 0.000 1.119 77 N HN 0.552 nan 8.380 nan 0.000 0.561 78 F N 1.187 121.072 119.950 -0.109 0.000 2.394 78 F HA 0.518 5.044 4.527 -0.001 0.000 0.340 78 F C 1.706 177.447 175.800 -0.099 0.000 1.105 78 F CA 0.618 58.565 58.000 -0.089 0.000 1.124 78 F CB 1.072 40.018 39.000 -0.090 0.000 1.145 78 F HN 0.102 nan 8.300 nan 0.000 0.505 79 T N -0.080 113.906 114.554 -0.946 0.000 3.280 79 T HA 0.368 4.718 4.350 -0.001 0.000 0.256 79 T C 0.094 174.143 174.700 -1.084 0.000 0.995 79 T CA 0.559 62.214 62.100 -0.741 0.000 1.144 79 T CB -0.327 68.327 68.868 -0.357 0.000 1.140 79 T HN 0.694 nan 8.240 nan 0.000 0.423 80 S N -0.589 114.470 115.700 -1.069 0.000 2.596 80 S HA 0.761 5.230 4.470 -0.001 0.000 0.270 80 S C 0.265 174.704 174.600 -0.267 0.000 1.155 80 S CA -0.205 57.597 58.200 -0.662 0.000 0.827 80 S CB 1.358 64.393 63.200 -0.274 0.000 1.130 80 S HN 1.814 nan 8.310 nan 0.000 0.467 81 G N 0.572 109.401 108.800 0.049 0.000 2.451 81 G HA2 0.038 3.997 3.960 -0.001 0.000 0.208 81 G HA3 0.038 3.997 3.960 -0.001 0.000 0.208 81 G C -0.794 174.221 174.900 0.191 0.000 1.248 81 G CA -0.557 44.596 45.100 0.088 0.000 0.989 81 G HN 0.941 nan 8.290 nan 0.000 0.559 82 F N 1.858 121.988 119.950 0.300 0.000 2.444 82 F HA 0.534 5.061 4.527 -0.001 0.000 0.331 82 F C 1.814 177.809 175.800 0.325 0.000 1.167 82 F CA 0.180 58.347 58.000 0.278 0.000 1.262 82 F CB 0.519 39.632 39.000 0.188 0.000 1.196 82 F HN 0.444 nan 8.300 nan 0.000 0.583 83 R N 1.638 122.367 120.500 0.382 0.000 2.594 83 R HA 0.113 4.453 4.340 -0.001 0.000 0.272 83 R C 0.187 176.654 176.300 0.280 0.000 1.074 83 R CA -0.581 55.623 56.100 0.173 0.000 1.105 83 R CB 0.230 30.556 30.300 0.044 0.000 1.008 83 R HN 0.682 nan 8.270 nan 0.000 0.472 84 N N -0.241 118.591 118.700 0.220 0.000 2.452 84 N HA -0.021 4.718 4.740 -0.001 0.000 0.296 84 N C 0.358 175.840 175.510 -0.046 0.000 1.304 84 N CA -0.305 52.827 53.050 0.136 0.000 0.956 84 N CB 0.107 38.673 38.487 0.132 0.000 1.106 84 N HN 0.470 nan 8.380 nan 0.000 0.555 85 S N -3.022 112.551 115.700 -0.212 0.000 2.554 85 S HA 0.196 4.666 4.470 -0.001 0.000 0.226 85 S C -0.817 173.516 174.600 -0.444 0.000 0.980 85 S CA -0.640 57.150 58.200 -0.684 0.000 0.939 85 S CB -0.477 62.337 63.200 -0.643 0.000 0.832 85 S HN 0.451 nan 8.310 nan 0.000 0.486 86 D N 2.914 123.201 120.400 -0.188 0.000 2.249 86 D HA 0.483 5.123 4.640 -0.001 0.000 0.246 86 D C 0.060 176.335 176.300 -0.040 0.000 1.114 86 D CA -0.106 53.871 54.000 -0.039 0.000 0.854 86 D CB 0.864 41.656 40.800 -0.014 0.000 1.132 86 D HN 0.209 nan 8.370 nan 0.000 0.461 87 R N 1.701 122.237 120.500 0.060 0.000 2.771 87 R HA 0.549 4.889 4.340 -0.001 0.000 0.274 87 R C -0.621 175.883 176.300 0.340 0.000 0.987 87 R CA -0.876 55.295 56.100 0.118 0.000 0.908 87 R CB 2.042 32.386 30.300 0.072 0.000 1.213 87 R HN 0.415 nan 8.270 nan 0.000 0.468 88 I N 2.259 123.032 120.570 0.339 0.000 2.412 88 I HA 0.312 4.482 4.170 -0.001 0.000 0.296 88 I C -0.855 175.496 176.117 0.390 0.000 0.987 88 I CA -0.864 60.692 61.300 0.426 0.000 1.180 88 I CB 0.964 39.189 38.000 0.376 0.000 1.340 88 I HN 0.213 nan 8.210 nan 0.000 0.455 89 L N 8.620 130.082 121.223 0.399 0.000 2.333 89 L HA 0.429 4.768 4.340 -0.001 0.000 0.280 89 L C -1.131 176.084 176.870 0.576 0.000 1.004 89 L CA -0.679 54.352 54.840 0.317 0.000 0.820 89 L CB 1.208 43.250 42.059 -0.029 0.000 1.247 89 L HN 0.556 nan 8.230 nan 0.000 0.416 90 Y N 0.720 121.288 120.300 0.447 0.000 2.406 90 Y HA 0.696 5.245 4.550 -0.001 0.000 0.340 90 Y C 0.098 176.027 175.900 0.048 0.000 0.975 90 Y CA -1.177 57.128 58.100 0.341 0.000 1.056 90 Y CB 1.206 39.855 38.460 0.315 0.000 1.210 90 Y HN 0.565 nan 8.280 nan 0.000 0.448 91 S N 0.759 116.252 115.700 -0.344 0.000 2.681 91 S HA 0.251 4.721 4.470 -0.001 0.000 0.270 91 S C 0.962 175.089 174.600 -0.787 0.000 1.209 91 S CA -0.206 57.426 58.200 -0.947 0.000 0.988 91 S CB 1.154 63.507 63.200 -1.411 0.000 1.006 91 S HN 0.967 nan 8.310 nan 0.000 0.558 92 S N 0.062 115.285 115.700 -0.796 0.000 2.442 92 S HA -0.135 4.334 4.470 -0.001 0.000 0.236 92 S C 0.887 174.906 174.600 -0.968 0.000 1.007 92 S CA 0.983 58.687 58.200 -0.826 0.000 0.965 92 S CB -0.751 62.147 63.200 -0.503 0.000 0.773 92 S HN 0.891 nan 8.310 nan 0.000 0.504 93 D N -0.655 119.320 120.400 -0.708 0.000 2.368 93 D HA 0.018 4.657 4.640 -0.001 0.000 0.218 93 D C -0.328 175.846 176.300 -0.210 0.000 1.112 93 D CA -0.674 53.082 54.000 -0.407 0.000 0.834 93 D CB -1.285 39.373 40.800 -0.237 0.000 0.953 93 D HN 0.610 nan 8.370 nan 0.000 0.505 94 W N 0.345 121.626 121.300 -0.032 0.000 5.158 94 W HA -0.213 4.446 4.660 -0.000 0.000 0.393 94 W C -0.588 175.971 176.519 0.066 0.000 1.508 94 W CA -0.443 56.930 57.345 0.047 0.000 0.901 94 W CB -2.379 27.123 29.460 0.070 0.000 2.676 94 W HN 0.039 nan 8.180 nan 0.000 1.392 95 L N 2.125 123.455 121.223 0.179 0.000 2.326 95 L HA 0.465 4.805 4.340 -0.001 0.000 0.278 95 L C 0.872 177.990 176.870 0.414 0.000 1.092 95 L CA -0.951 54.049 54.840 0.267 0.000 0.810 95 L CB 0.427 42.660 42.059 0.289 0.000 1.153 95 L HN -0.082 nan 8.230 nan 0.000 0.439 96 I N 3.041 123.820 120.570 0.348 0.000 2.404 96 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 96 I C -0.628 175.615 176.117 0.211 0.000 0.992 96 I CA -0.533 60.986 61.300 0.365 0.000 1.149 96 I CB 1.257 39.406 38.000 0.249 0.000 1.315 96 I HN 0.418 nan 8.210 nan 0.000 0.446 97 Y N 4.233 124.690 120.300 0.263 0.000 2.576 97 Y HA 0.527 5.076 4.550 -0.001 0.000 0.346 97 Y C 0.135 176.152 175.900 0.195 0.000 1.018 97 Y CA -0.806 57.399 58.100 0.175 0.000 1.050 97 Y CB 2.386 40.883 38.460 0.062 0.000 1.280 97 Y HN 0.486 nan 8.280 nan 0.000 0.474 98 K N 0.427 120.982 120.400 0.259 0.000 2.395 98 K HA 0.783 5.103 4.320 -0.001 0.000 0.247 98 K C -1.483 175.198 176.600 0.136 0.000 0.973 98 K CA -0.548 55.821 56.287 0.135 0.000 0.828 98 K CB 2.469 34.760 32.500 -0.348 0.000 1.272 98 K HN 0.684 nan 8.250 nan 0.000 0.439 99 T N -0.362 114.221 114.554 0.049 0.000 2.903 99 T HA 0.356 4.705 4.350 -0.001 0.000 0.299 99 T C -0.381 174.238 174.700 -0.135 0.000 1.093 99 T CA -0.266 61.702 62.100 -0.221 0.000 1.002 99 T CB 1.495 69.998 68.868 -0.609 0.000 1.127 99 T HN 0.786 nan 8.240 nan 0.000 0.488 100 T N -0.246 114.199 114.554 -0.182 0.000 3.332 100 T HA 0.291 4.640 4.350 -0.001 0.000 0.304 100 T C -0.236 174.364 174.700 -0.166 0.000 0.971 100 T CA 0.056 62.094 62.100 -0.104 0.000 0.954 100 T CB -0.136 68.723 68.868 -0.015 0.000 1.175 100 T HN 0.640 nan 8.240 nan 0.000 0.519 101 D N -0.248 120.008 120.400 -0.240 0.000 2.865 101 D HA 0.133 4.772 4.640 -0.001 0.000 0.347 101 D C -0.071 176.150 176.300 -0.132 0.000 1.498 101 D CA -0.554 53.346 54.000 -0.165 0.000 0.787 101 D CB -1.362 39.367 40.800 -0.118 0.000 1.190 101 D HN 0.482 nan 8.370 nan 0.000 0.445 102 H N -0.081 118.810 119.070 -0.298 0.000 2.819 102 H HA -0.223 4.333 4.556 -0.001 0.000 0.315 102 H C -0.496 174.656 175.328 -0.293 0.000 1.242 102 H CA 0.838 56.659 56.048 -0.379 0.000 1.157 102 H CB -2.267 27.435 29.762 -0.100 0.000 1.451 102 H HN 0.257 nan 8.280 nan 0.000 0.430 103 Y N -3.828 116.374 120.300 -0.162 0.000 4.490 103 Y HA -0.388 4.161 4.550 -0.001 0.000 0.233 103 Y C 1.619 177.374 175.900 -0.241 0.000 1.101 103 Y CA 1.138 59.084 58.100 -0.257 0.000 2.010 103 Y CB -2.178 36.442 38.460 0.267 0.000 1.622 103 Y HN 0.598 nan 8.280 nan 0.000 0.675 104 Q N 0.193 119.883 119.800 -0.184 0.000 2.089 104 Q HA 0.055 4.394 4.340 -0.001 0.000 0.195 104 Q C 1.094 176.981 176.000 -0.188 0.000 0.963 104 Q CA 1.533 57.283 55.803 -0.088 0.000 0.834 104 Q CB 0.397 29.108 28.738 -0.045 0.000 0.906 104 Q HN 0.594 nan 8.270 nan 0.000 0.452 105 T N -1.990 112.341 114.554 -0.373 0.000 2.909 105 T HA 0.641 4.990 4.350 -0.001 0.000 0.299 105 T C -0.935 173.417 174.700 -0.580 0.000 1.073 105 T CA -0.802 61.123 62.100 -0.291 0.000 0.999 105 T CB 1.300 70.097 68.868 -0.118 0.000 1.098 105 T HN -0.047 nan 8.240 nan 0.000 0.477 106 F N 0.185 120.146 119.950 0.018 0.000 2.593 106 F HA 0.770 5.297 4.527 -0.001 0.000 0.320 106 F C 0.276 176.145 175.800 0.115 0.000 1.060 106 F CA -0.735 57.305 58.000 0.067 0.000 0.940 106 F CB 2.911 41.940 39.000 0.049 0.000 1.268 106 F HN 0.697 nan 8.300 nan 0.000 0.475 107 T N 0.991 115.747 114.554 0.336 0.000 3.071 107 T HA 0.213 4.563 4.350 -0.001 0.000 0.311 107 T C -0.967 173.654 174.700 -0.133 0.000 1.042 107 T CA -1.008 61.152 62.100 0.099 0.000 1.028 107 T CB 1.689 70.538 68.868 -0.031 0.000 1.068 107 T HN 0.523 nan 8.240 nan 0.000 0.451 108 K N 3.762 123.935 120.400 -0.379 0.000 2.412 108 K HA 0.236 4.556 4.320 -0.001 0.000 0.284 108 K C 0.990 177.382 176.600 -0.347 0.000 1.046 108 K CA -0.143 55.677 56.287 -0.779 0.000 0.999 108 K CB 0.149 32.290 32.500 -0.598 0.000 0.941 108 K HN 0.743 nan 8.250 nan 0.000 0.474 109 I N 0.611 121.013 120.570 -0.280 0.000 4.181 109 I HA 0.249 4.419 4.170 -0.001 0.000 0.331 109 I C 0.060 176.134 176.117 -0.072 0.000 1.312 109 I CA -0.497 60.724 61.300 -0.132 0.000 1.146 109 I CB 0.311 38.252 38.000 -0.098 0.000 1.074 109 I HN 0.333 nan 8.210 nan 0.000 0.402 110 R N 0.000 120.458 120.500 -0.070 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 110 R CB 0.000 30.328 30.300 0.047 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535