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 2wh5_1_D DATA FIRST_RESID 9 DATA SEQUENCE QKQFQAAVSV IQNLPKNGSY RPSYEEMLRF YSYYKQATMG PCLVPRPGFW DATA SEQUENCE DPIGRYKWDA WNSLGKMSRE EAMSAYITEM KLVAQKVID 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.084 176.000 0.140 0.000 1.003 9 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 9 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 10 K N 0.613 121.066 120.400 0.089 0.000 2.167 10 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 10 K C 2.079 178.728 176.600 0.081 0.000 1.052 10 K CA 1.830 58.162 56.287 0.076 0.000 0.956 10 K CB -1.400 31.127 32.500 0.044 0.000 0.735 10 K HN 0.582 nan 8.250 nan 0.000 0.451 11 Q N -0.317 119.539 119.800 0.092 0.000 2.226 11 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 11 Q C 2.019 178.100 176.000 0.135 0.000 0.975 11 Q CA 1.702 57.562 55.803 0.095 0.000 0.866 11 Q CB -0.968 27.826 28.738 0.093 0.000 0.915 11 Q HN 0.803 nan 8.270 nan 0.000 0.440 12 F N 1.512 121.482 119.950 0.032 0.000 2.084 12 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 12 F C 2.519 178.323 175.800 0.006 0.000 1.111 12 F CA 2.205 60.220 58.000 0.026 0.000 1.224 12 F CB -0.118 38.865 39.000 -0.028 0.000 0.991 12 F HN 0.396 nan 8.300 nan 0.000 0.471 13 Q N 0.447 120.210 119.800 -0.061 0.000 2.152 13 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 13 Q C 2.411 178.322 176.000 -0.148 0.000 0.985 13 Q CA 1.666 57.380 55.803 -0.149 0.000 0.863 13 Q CB -0.822 27.918 28.738 0.003 0.000 0.904 13 Q HN 0.571 nan 8.270 nan 0.000 0.422 14 A N 1.370 124.148 122.820 -0.070 0.000 1.898 14 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 14 A C 2.429 179.983 177.584 -0.050 0.000 1.183 14 A CA 1.203 53.214 52.037 -0.044 0.000 0.622 14 A CB -0.650 18.346 19.000 -0.006 0.000 0.824 14 A HN 0.372 nan 8.150 nan 0.000 0.444 15 A N -0.412 122.389 122.820 -0.032 0.000 1.917 15 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 15 A C 2.257 179.835 177.584 -0.010 0.000 1.182 15 A CA 2.006 54.064 52.037 0.035 0.000 0.633 15 A CB -0.977 18.138 19.000 0.192 0.000 0.819 15 A HN 0.372 nan 8.150 nan 0.000 0.448 16 V N 0.468 120.260 119.914 -0.203 0.000 2.270 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 16 V C 3.057 179.069 176.094 -0.138 0.000 1.043 16 V CA 2.464 64.626 62.300 -0.231 0.000 1.014 16 V CB -0.682 30.883 31.823 -0.431 0.000 0.645 16 V HN 0.849 nan 8.190 nan 0.000 0.447 17 S N -0.477 115.150 115.700 -0.121 0.000 2.399 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 17 S C 1.929 176.486 174.600 -0.072 0.000 1.022 17 S CA 1.802 59.953 58.200 -0.082 0.000 0.983 17 S CB -0.440 62.723 63.200 -0.062 0.000 0.803 17 S HN 0.291 nan 8.310 nan 0.000 0.480 18 V N 2.181 122.055 119.914 -0.067 0.000 2.295 18 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 18 V C 2.607 178.649 176.094 -0.087 0.000 1.049 18 V CA 1.610 63.872 62.300 -0.063 0.000 1.024 18 V CB -0.652 31.141 31.823 -0.050 0.000 0.648 18 V HN 0.483 nan 8.190 nan 0.000 0.447 19 I N -0.191 120.313 120.570 -0.111 0.000 2.208 19 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 19 I C 2.545 178.580 176.117 -0.136 0.000 1.097 19 I CA 1.856 63.057 61.300 -0.164 0.000 1.363 19 I CB -1.102 36.773 38.000 -0.209 0.000 1.051 19 I HN 0.427 nan 8.210 nan 0.000 0.413 20 Q N 0.293 120.024 119.800 -0.116 0.000 2.226 20 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 20 Q C 1.579 177.536 176.000 -0.072 0.000 0.975 20 Q CA 1.064 56.809 55.803 -0.097 0.000 0.866 20 Q CB 0.059 28.745 28.738 -0.087 0.000 0.915 20 Q HN 0.501 nan 8.270 nan 0.000 0.440 21 N N -0.514 118.146 118.700 -0.067 0.000 2.280 21 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 21 N C -0.302 175.178 175.510 -0.050 0.000 1.109 21 N CA 0.016 53.035 53.050 -0.051 0.000 0.855 21 N CB 0.402 38.863 38.487 -0.043 0.000 0.974 21 N HN 0.125 nan 8.380 nan 0.000 0.482 22 L N 2.065 123.250 121.223 -0.062 0.000 2.483 22 L HA 0.100 4.440 4.340 -0.000 0.000 0.277 22 L C -1.740 175.104 176.870 -0.043 0.000 1.248 22 L CA -0.911 53.895 54.840 -0.055 0.000 0.825 22 L CB -0.761 41.254 42.059 -0.073 0.000 1.096 22 L HN 0.031 nan 8.230 nan 0.000 0.512 23 P HA 0.322 nan 4.420 nan 0.000 0.288 23 P C 0.287 177.572 177.300 -0.025 0.000 1.267 23 P CA -0.398 62.687 63.100 -0.025 0.000 0.815 23 P CB 0.601 32.291 31.700 -0.017 0.000 0.989 24 K N 2.362 122.747 120.400 -0.024 0.000 2.059 24 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 24 K C 0.825 177.411 176.600 -0.023 0.000 1.050 24 K CA 1.738 58.011 56.287 -0.024 0.000 0.927 24 K CB -0.979 31.509 32.500 -0.020 0.000 0.714 24 K HN 0.587 nan 8.250 nan 0.000 0.447 25 N N -0.341 118.348 118.700 -0.019 0.000 2.399 25 N HA 0.527 5.267 4.740 -0.000 0.000 0.280 25 N C -0.273 175.230 175.510 -0.011 0.000 1.008 25 N CA 0.212 53.250 53.050 -0.019 0.000 0.894 25 N CB 1.785 40.260 38.487 -0.020 0.000 1.273 25 N HN 0.506 nan 8.380 nan 0.000 0.486 26 G N -0.573 108.225 108.800 -0.003 0.000 3.086 26 G HA2 0.514 4.474 3.960 -0.000 0.000 0.282 26 G HA3 0.514 4.474 3.960 -0.000 0.000 0.282 26 G C 0.799 175.711 174.900 0.020 0.000 1.343 26 G CA 0.052 45.159 45.100 0.012 0.000 0.895 26 G HN 0.436 nan 8.290 nan 0.000 0.557 27 S N -1.714 114.009 115.700 0.039 0.000 2.400 27 S HA 0.034 4.504 4.470 -0.000 0.000 0.232 27 S C 0.795 175.446 174.600 0.085 0.000 1.025 27 S CA 1.201 59.431 58.200 0.049 0.000 0.993 27 S CB -0.360 62.871 63.200 0.053 0.000 0.808 27 S HN 0.563 nan 8.310 nan 0.000 0.478 28 Y N 1.428 121.709 120.300 -0.031 0.000 2.330 28 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 28 Y C 0.140 176.014 175.900 -0.042 0.000 1.036 28 Y CA -0.902 57.178 58.100 -0.033 0.000 1.125 28 Y CB 0.792 39.235 38.460 -0.028 0.000 1.194 28 Y HN 0.236 nan 8.280 nan 0.000 0.469 29 R N 6.807 126.922 120.500 -0.641 0.000 2.265 29 R HA 0.549 4.889 4.340 -0.000 0.000 0.328 29 R C -3.001 172.832 176.300 -0.778 0.000 0.969 29 R CA -1.982 53.806 56.100 -0.521 0.000 0.832 29 R CB -0.466 29.627 30.300 -0.345 0.000 1.139 29 R HN 0.640 nan 8.270 nan 0.000 0.457 30 P HA 0.146 nan 4.420 nan 0.000 0.275 30 P C -0.155 177.009 177.300 -0.227 0.000 1.228 30 P CA -0.087 62.908 63.100 -0.176 0.000 0.786 30 P CB 1.405 33.142 31.700 0.061 0.000 0.927 31 S N 1.778 117.396 115.700 -0.137 0.000 2.603 31 S HA 0.127 4.597 4.470 -0.000 0.000 0.268 31 S C 1.010 175.536 174.600 -0.124 0.000 1.317 31 S CA -0.222 57.863 58.200 -0.192 0.000 1.012 31 S CB 0.093 63.245 63.200 -0.079 0.000 0.926 31 S HN 0.306 nan 8.310 nan 0.000 0.539 32 Y N 0.876 121.154 120.300 -0.036 0.000 2.128 32 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 32 Y C 2.713 178.605 175.900 -0.013 0.000 1.154 32 Y CA 1.803 59.874 58.100 -0.048 0.000 1.149 32 Y CB -1.014 37.386 38.460 -0.101 0.000 0.976 32 Y HN 0.967 nan 8.280 nan 0.000 0.505 33 E N 0.513 120.800 120.200 0.144 0.000 2.097 33 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 33 E C 1.774 178.409 176.600 0.058 0.000 1.000 33 E CA 2.031 58.482 56.400 0.085 0.000 0.804 33 E CB -0.155 29.580 29.700 0.057 0.000 0.740 33 E HN 0.619 nan 8.360 nan 0.000 0.454 34 E N -0.120 120.122 120.200 0.070 0.000 2.072 34 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 34 E C 2.204 178.927 176.600 0.205 0.000 0.985 34 E CA 1.364 57.810 56.400 0.077 0.000 0.801 34 E CB -0.086 29.722 29.700 0.180 0.000 0.750 34 E HN 0.385 nan 8.360 nan 0.000 0.452 35 M N 0.313 120.048 119.600 0.225 0.000 2.117 35 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 35 M C 2.196 178.649 176.300 0.255 0.000 1.065 35 M CA 1.336 56.796 55.300 0.266 0.000 1.114 35 M CB -0.187 32.517 32.600 0.173 0.000 1.361 35 M HN 0.147 nan 8.290 nan 0.000 0.408 36 L N -0.807 120.522 121.223 0.176 0.000 2.056 36 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 36 L C 2.746 179.668 176.870 0.086 0.000 1.078 36 L CA 0.820 55.762 54.840 0.169 0.000 0.749 36 L CB -0.637 41.501 42.059 0.131 0.000 0.901 36 L HN 0.234 nan 8.230 nan 0.000 0.433 37 R N -0.024 120.451 120.500 -0.042 0.000 2.094 37 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 37 R C 2.215 178.427 176.300 -0.146 0.000 1.137 37 R CA 1.680 57.630 56.100 -0.249 0.000 0.943 37 R CB -1.194 28.953 30.300 -0.255 0.000 0.850 37 R HN 0.231 nan 8.270 nan 0.000 0.433 38 F N -0.206 119.801 119.950 0.095 0.000 2.069 38 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 38 F C 2.450 178.447 175.800 0.329 0.000 1.113 38 F CA 1.320 59.418 58.000 0.164 0.000 1.214 38 F CB -1.204 37.820 39.000 0.041 0.000 0.978 38 F HN 0.052 nan 8.300 nan 0.000 0.474 39 Y N 1.327 121.808 120.300 0.302 0.000 2.081 39 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 39 Y C 2.829 178.816 175.900 0.144 0.000 1.163 39 Y CA 1.967 60.188 58.100 0.202 0.000 1.135 39 Y CB -0.969 37.565 38.460 0.125 0.000 0.970 39 Y HN 0.114 nan 8.280 nan 0.000 0.498 40 S N -0.815 114.866 115.700 -0.032 0.000 2.356 40 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 40 S C 1.901 176.411 174.600 -0.151 0.000 1.032 40 S CA 1.440 59.520 58.200 -0.199 0.000 1.005 40 S CB -1.398 61.739 63.200 -0.104 0.000 0.867 40 S HN 0.506 nan 8.310 nan 0.000 0.449 41 Y N 0.794 121.172 120.300 0.130 0.000 2.207 41 Y HA -0.045 4.505 4.550 -0.000 0.000 0.287 41 Y C 2.482 178.461 175.900 0.131 0.000 1.156 41 Y CA 0.604 58.811 58.100 0.179 0.000 1.182 41 Y CB -1.286 37.384 38.460 0.351 0.000 0.979 41 Y HN 0.439 nan 8.280 nan 0.000 0.521 42 Y N 0.955 121.382 120.300 0.212 0.000 2.200 42 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 42 Y C 2.119 177.886 175.900 -0.222 0.000 1.137 42 Y CA 1.573 59.688 58.100 0.025 0.000 1.163 42 Y CB -0.121 38.372 38.460 0.055 0.000 0.988 42 Y HN -0.176 nan 8.280 nan 0.000 0.518 43 K N 0.187 120.270 120.400 -0.529 0.000 2.057 43 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 43 K C 2.098 178.290 176.600 -0.680 0.000 1.050 43 K CA 1.494 57.188 56.287 -0.989 0.000 0.935 43 K CB -0.676 30.638 32.500 -1.977 0.000 0.715 43 K HN 0.365 nan 8.250 nan 0.000 0.439 44 Q N 0.801 120.371 119.800 -0.383 0.000 2.061 44 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 44 Q C 1.875 177.819 176.000 -0.094 0.000 0.984 44 Q CA 2.148 57.958 55.803 0.011 0.000 0.846 44 Q CB -0.353 28.459 28.738 0.124 0.000 0.902 44 Q HN 0.306 nan 8.270 nan 0.000 0.421 45 A N -0.845 121.850 122.820 -0.208 0.000 1.930 45 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 45 A C 2.230 179.625 177.584 -0.315 0.000 1.175 45 A CA 2.048 53.891 52.037 -0.323 0.000 0.627 45 A CB -0.936 17.711 19.000 -0.589 0.000 0.815 45 A HN 0.630 nan 8.150 nan 0.000 0.443 46 T N -3.502 110.827 114.554 -0.376 0.000 2.901 46 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 46 T C 1.727 176.307 174.700 -0.200 0.000 1.035 46 T CA 1.195 63.097 62.100 -0.329 0.000 1.142 46 T CB -0.208 68.334 68.868 -0.543 0.000 0.869 46 T HN 0.282 nan 8.240 nan 0.000 0.442 47 M N 0.811 120.301 119.600 -0.184 0.000 2.414 47 M HA 0.398 4.878 4.480 -0.000 0.000 0.251 47 M C 1.300 177.664 176.300 0.107 0.000 1.116 47 M CA 0.348 55.638 55.300 -0.016 0.000 1.056 47 M CB 0.516 33.133 32.600 0.028 0.000 1.388 47 M HN 0.662 nan 8.290 nan 0.000 0.487 48 G N 1.327 110.184 108.800 0.095 0.000 2.627 48 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 48 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 48 G C -3.093 171.967 174.900 0.266 0.000 1.331 48 G CA -1.337 43.838 45.100 0.125 0.000 0.891 48 G HN 0.066 nan 8.290 nan 0.000 0.539 49 P HA 0.335 nan 4.420 nan 0.000 0.267 49 P C 0.658 177.799 177.300 -0.265 0.000 1.200 49 P CA -0.019 63.064 63.100 -0.028 0.000 0.772 49 P CB 0.717 32.366 31.700 -0.085 0.000 0.855 50 C N 5.015 123.757 119.300 -0.931 0.000 2.657 50 C HA 0.150 4.610 4.460 -0.000 0.000 0.404 50 C C 1.383 175.891 174.990 -0.804 0.000 1.369 50 C CA 0.299 58.255 59.018 -1.769 0.000 1.665 50 C CB -2.378 23.839 27.740 -2.538 0.000 2.453 50 C HN 0.527 nan 8.230 nan 0.000 0.599 51 L N 6.046 126.975 121.223 -0.489 0.000 2.781 51 L HA 0.162 4.502 4.340 -0.000 0.000 0.245 51 L C 1.194 178.057 176.870 -0.012 0.000 1.118 51 L CA 0.043 54.784 54.840 -0.165 0.000 0.918 51 L CB -0.092 41.920 42.059 -0.078 0.000 1.246 51 L HN 0.758 nan 8.230 nan 0.000 0.526 52 V N -1.718 118.209 119.914 0.022 0.000 3.566 52 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 52 V C -2.286 174.000 176.094 0.320 0.000 1.105 52 V CA -1.122 61.291 62.300 0.188 0.000 1.142 52 V CB -0.575 31.413 31.823 0.274 0.000 1.107 52 V HN -0.032 nan 8.190 nan 0.000 0.481 53 P HA 0.451 nan 4.420 nan 0.000 0.285 53 P C -0.925 176.134 177.300 -0.401 0.000 1.269 53 P CA -0.945 62.156 63.100 0.002 0.000 0.844 53 P CB 0.621 32.292 31.700 -0.048 0.000 1.094 54 R N 2.330 122.181 120.500 -1.083 0.000 2.484 54 R HA 0.161 4.500 4.340 -0.000 0.000 0.293 54 R C -1.913 174.012 176.300 -0.624 0.000 1.023 54 R CA -0.948 54.205 56.100 -1.579 0.000 1.037 54 R CB -0.635 28.727 30.300 -1.563 0.000 0.951 54 R HN 0.386 nan 8.270 nan 0.000 0.418 55 P HA 0.040 nan 4.420 nan 0.000 0.270 55 P C -0.335 176.878 177.300 -0.145 0.000 1.227 55 P CA -0.119 62.890 63.100 -0.152 0.000 0.788 55 P CB 0.705 32.380 31.700 -0.042 0.000 0.926 56 G N -0.349 108.420 108.800 -0.051 0.000 2.532 56 G HA2 0.156 4.116 3.960 -0.000 0.000 0.291 56 G HA3 0.156 4.116 3.960 -0.000 0.000 0.291 56 G C 0.304 175.200 174.900 -0.005 0.000 1.349 56 G CA -0.533 44.560 45.100 -0.011 0.000 1.038 56 G HN 0.461 nan 8.290 nan 0.000 0.518 57 F N -0.954 118.901 119.950 -0.158 0.000 2.161 57 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 57 F C 1.777 177.364 175.800 -0.354 0.000 1.089 57 F CA 1.378 59.185 58.000 -0.321 0.000 1.282 57 F CB -0.008 38.700 39.000 -0.486 0.000 1.010 57 F HN 0.417 nan 8.300 nan 0.000 0.485 58 W N 0.024 121.309 121.300 -0.024 0.000 3.345 58 W HA 0.091 4.750 4.660 -0.000 0.000 0.282 58 W C 0.399 176.847 176.519 -0.119 0.000 1.302 58 W CA 0.006 57.291 57.345 -0.101 0.000 1.724 58 W CB -0.002 29.491 29.460 0.054 0.000 1.104 58 W HN -0.076 nan 8.180 nan 0.000 0.694 59 D N -0.775 119.638 120.400 0.022 0.000 2.613 59 D HA 0.155 4.795 4.640 -0.000 0.000 0.312 59 D C -1.656 174.618 176.300 -0.043 0.000 1.202 59 D CA -2.205 51.807 54.000 0.020 0.000 0.825 59 D CB 0.723 41.555 40.800 0.054 0.000 1.113 59 D HN -0.193 nan 8.370 nan 0.000 0.502 60 P HA -0.126 nan 4.420 nan 0.000 0.215 60 P C 1.743 179.107 177.300 0.106 0.000 1.157 60 P CA 0.871 63.919 63.100 -0.086 0.000 0.874 60 P CB 0.514 32.185 31.700 -0.049 0.000 0.790 61 I N -0.362 120.294 120.570 0.143 0.000 2.208 61 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 61 I C 2.644 178.848 176.117 0.146 0.000 1.097 61 I CA 1.945 63.352 61.300 0.179 0.000 1.363 61 I CB -1.312 36.716 38.000 0.047 0.000 1.051 61 I HN -0.008 nan 8.210 nan 0.000 0.413 62 G N 0.377 109.232 108.800 0.092 0.000 2.440 62 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 62 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 62 G C 1.833 176.828 174.900 0.158 0.000 1.154 62 G CA 0.550 45.719 45.100 0.115 0.000 0.767 62 G HN 0.281 nan 8.290 nan 0.000 0.552 63 R N -0.988 119.547 120.500 0.059 0.000 2.081 63 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 63 R C 2.351 178.684 176.300 0.056 0.000 1.131 63 R CA 1.291 57.391 56.100 0.000 0.000 0.960 63 R CB -0.453 29.738 30.300 -0.183 0.000 0.856 63 R HN 0.471 nan 8.270 nan 0.000 0.436 64 Y N 1.167 121.509 120.300 0.071 0.000 2.128 64 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 64 Y C 2.327 178.310 175.900 0.138 0.000 1.154 64 Y CA 1.499 59.641 58.100 0.069 0.000 1.149 64 Y CB -0.136 38.314 38.460 -0.016 0.000 0.976 64 Y HN -0.030 nan 8.280 nan 0.000 0.505 65 K N -1.475 119.094 120.400 0.282 0.000 2.026 65 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 65 K C 2.037 178.948 176.600 0.518 0.000 1.048 65 K CA 1.786 58.233 56.287 0.267 0.000 0.929 65 K CB -0.829 31.616 32.500 -0.093 0.000 0.713 65 K HN 0.418 nan 8.250 nan 0.000 0.439 66 W N 3.100 124.574 121.300 0.290 0.000 2.355 66 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 66 W C 1.470 178.111 176.519 0.202 0.000 1.206 66 W CA 1.625 59.144 57.345 0.289 0.000 1.284 66 W CB -0.044 29.511 29.460 0.157 0.000 1.145 66 W HN 0.078 nan 8.180 nan 0.000 0.502 67 D N 0.227 120.940 120.400 0.521 0.000 2.104 67 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 67 D C 2.272 178.655 176.300 0.137 0.000 0.994 67 D CA 2.186 56.366 54.000 0.300 0.000 0.830 67 D CB -1.075 39.866 40.800 0.235 0.000 0.959 67 D HN 0.258 nan 8.370 nan 0.000 0.452 68 A N 0.615 123.561 122.820 0.210 0.000 1.865 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 68 A C 2.150 179.827 177.584 0.154 0.000 1.191 68 A CA 1.592 53.732 52.037 0.171 0.000 0.623 68 A CB -1.197 17.942 19.000 0.233 0.000 0.826 68 A HN 0.372 nan 8.150 nan 0.000 0.444 69 W N 1.429 122.704 121.300 -0.043 0.000 2.333 69 W HA -0.217 4.443 4.660 -0.000 0.000 0.316 69 W C 1.887 178.232 176.519 -0.290 0.000 1.215 69 W CA 1.773 59.013 57.345 -0.175 0.000 1.278 69 W CB -1.112 28.240 29.460 -0.181 0.000 1.154 69 W HN 0.459 nan 8.180 nan 0.000 0.486 70 N N 0.342 118.755 118.700 -0.478 0.000 2.137 70 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 70 N C 2.081 177.425 175.510 -0.278 0.000 1.017 70 N CA 2.727 55.382 53.050 -0.659 0.000 0.859 70 N CB -0.705 37.126 38.487 -1.095 0.000 1.002 70 N HN 0.159 nan 8.380 nan 0.000 0.428 71 S N -0.318 115.304 115.700 -0.130 0.000 2.440 71 S HA -0.127 4.343 4.470 -0.000 0.000 0.240 71 S C 1.760 176.343 174.600 -0.029 0.000 1.014 71 S CA 0.855 59.025 58.200 -0.049 0.000 0.980 71 S CB -0.591 62.606 63.200 -0.005 0.000 0.775 71 S HN 0.422 nan 8.310 nan 0.000 0.499 72 L N 0.824 122.036 121.223 -0.018 0.000 2.492 72 L HA 0.228 4.568 4.340 -0.000 0.000 0.223 72 L C 2.261 179.131 176.870 -0.001 0.000 1.132 72 L CA 0.211 55.069 54.840 0.031 0.000 0.850 72 L CB -1.531 40.590 42.059 0.103 0.000 0.966 72 L HN 0.620 nan 8.230 nan 0.000 0.454 73 G N 1.019 109.779 108.800 -0.067 0.000 2.685 73 G HA2 -0.519 3.441 3.960 -0.000 0.000 0.329 73 G HA3 -0.519 3.441 3.960 -0.000 0.000 0.329 73 G C 0.736 175.603 174.900 -0.056 0.000 1.271 73 G CA 0.838 45.889 45.100 -0.081 0.000 1.003 73 G HN 0.361 nan 8.290 nan 0.000 0.549 74 K N 0.166 120.547 120.400 -0.032 0.000 3.129 74 K HA 0.741 5.061 4.320 -0.000 0.000 0.241 74 K C 0.754 177.351 176.600 -0.004 0.000 1.239 74 K CA 0.818 57.091 56.287 -0.022 0.000 1.239 74 K CB 0.021 32.507 32.500 -0.022 0.000 1.347 74 K HN 0.701 nan 8.250 nan 0.000 0.435 75 M N 2.093 121.701 119.600 0.013 0.000 2.233 75 M HA 0.174 4.654 4.480 -0.000 0.000 0.350 75 M C 0.542 176.847 176.300 0.008 0.000 1.176 75 M CA -0.129 55.185 55.300 0.024 0.000 1.150 75 M CB 1.053 33.691 32.600 0.063 0.000 1.530 75 M HN 0.494 nan 8.290 nan 0.000 0.459 76 S N 4.074 119.768 115.700 -0.010 0.000 2.601 76 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 76 S C 0.751 175.316 174.600 -0.057 0.000 1.305 76 S CA -0.625 57.556 58.200 -0.031 0.000 1.022 76 S CB 1.265 64.443 63.200 -0.037 0.000 0.940 76 S HN 0.910 nan 8.310 nan 0.000 0.525 77 R N 0.854 121.307 120.500 -0.079 0.000 2.105 77 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 77 R C 2.335 178.516 176.300 -0.197 0.000 1.135 77 R CA 1.860 57.876 56.100 -0.141 0.000 0.967 77 R CB -0.324 29.892 30.300 -0.139 0.000 0.861 77 R HN 0.912 nan 8.270 nan 0.000 0.442 78 E N 0.808 120.920 120.200 -0.146 0.000 2.072 78 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 78 E C 1.854 178.369 176.600 -0.143 0.000 0.985 78 E CA 1.046 57.356 56.400 -0.150 0.000 0.801 78 E CB 0.105 29.747 29.700 -0.096 0.000 0.750 78 E HN 0.317 nan 8.360 nan 0.000 0.452 79 E N -0.282 119.855 120.200 -0.105 0.000 2.204 79 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 79 E C 1.750 178.275 176.600 -0.126 0.000 0.990 79 E CA 0.857 57.202 56.400 -0.092 0.000 0.821 79 E CB -0.021 29.647 29.700 -0.054 0.000 0.750 79 E HN 0.320 nan 8.360 nan 0.000 0.477 80 A N 0.712 123.457 122.820 -0.126 0.000 1.874 80 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 80 A C 2.153 179.620 177.584 -0.194 0.000 1.189 80 A CA 1.087 53.063 52.037 -0.102 0.000 0.615 80 A CB -0.408 18.574 19.000 -0.030 0.000 0.830 80 A HN 0.242 nan 8.150 nan 0.000 0.443 81 M N -0.436 118.928 119.600 -0.394 0.000 2.106 81 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 81 M C 2.544 178.795 176.300 -0.083 0.000 1.068 81 M CA 1.945 56.886 55.300 -0.599 0.000 1.100 81 M CB -0.373 31.746 32.600 -0.802 0.000 1.351 81 M HN 0.541 nan 8.290 nan 0.000 0.404 82 S N 0.182 115.814 115.700 -0.113 0.000 2.356 82 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 82 S C 1.997 176.544 174.600 -0.089 0.000 1.032 82 S CA 1.418 59.586 58.200 -0.054 0.000 1.005 82 S CB -0.230 62.924 63.200 -0.076 0.000 0.867 82 S HN 0.499 nan 8.310 nan 0.000 0.449 83 A N -0.227 122.436 122.820 -0.262 0.000 2.019 83 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 83 A C 2.009 179.292 177.584 -0.501 0.000 1.164 83 A CA 1.641 53.357 52.037 -0.535 0.000 0.644 83 A CB -1.035 17.304 19.000 -1.101 0.000 0.805 83 A HN 0.792 nan 8.150 nan 0.000 0.449 84 Y N 0.180 120.281 120.300 -0.332 0.000 2.220 84 Y HA -0.095 4.454 4.550 -0.000 0.000 0.291 84 Y C 1.944 177.946 175.900 0.170 0.000 1.129 84 Y CA 1.629 59.781 58.100 0.086 0.000 1.161 84 Y CB -0.187 38.523 38.460 0.417 0.000 0.997 84 Y HN 0.252 nan 8.280 nan 0.000 0.522 85 I N -0.744 120.047 120.570 0.368 0.000 2.286 85 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 85 I C 2.209 178.377 176.117 0.085 0.000 1.115 85 I CA 1.798 63.246 61.300 0.246 0.000 1.392 85 I CB -0.572 37.557 38.000 0.216 0.000 1.065 85 I HN 0.183 nan 8.210 nan 0.000 0.418 86 T N -0.282 114.278 114.554 0.011 0.000 2.788 86 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 86 T C 1.781 176.447 174.700 -0.057 0.000 1.044 86 T CA 1.546 63.626 62.100 -0.033 0.000 1.139 86 T CB -0.149 68.675 68.868 -0.073 0.000 0.867 86 T HN 0.301 nan 8.240 nan 0.000 0.454 87 E N 1.108 121.236 120.200 -0.119 0.000 2.072 87 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 87 E C 2.122 178.658 176.600 -0.106 0.000 0.985 87 E CA 1.078 57.343 56.400 -0.224 0.000 0.801 87 E CB -0.368 29.020 29.700 -0.521 0.000 0.750 87 E HN 0.446 nan 8.360 nan 0.000 0.452 88 M N 0.055 119.691 119.600 0.059 0.000 2.080 88 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 88 M C 1.823 178.172 176.300 0.082 0.000 1.068 88 M CA 1.812 57.233 55.300 0.202 0.000 1.109 88 M CB -0.033 32.663 32.600 0.161 0.000 1.342 88 M HN -0.011 nan 8.290 nan 0.000 0.405 89 K N -0.030 120.393 120.400 0.039 0.000 2.097 89 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 89 K C 1.865 178.464 176.600 -0.001 0.000 1.049 89 K CA 1.299 57.594 56.287 0.013 0.000 0.933 89 K CB -0.419 32.087 32.500 0.009 0.000 0.717 89 K HN 0.273 nan 8.250 nan 0.000 0.442 90 L N 0.968 122.187 121.223 -0.006 0.000 2.012 90 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 90 L C 2.024 178.889 176.870 -0.008 0.000 1.073 90 L CA 1.580 56.413 54.840 -0.011 0.000 0.748 90 L CB -0.280 41.764 42.059 -0.025 0.000 0.891 90 L HN -0.086 nan 8.230 nan 0.000 0.431 91 V N -0.367 119.552 119.914 0.008 0.000 2.379 91 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 91 V C 2.750 178.770 176.094 -0.123 0.000 1.044 91 V CA 1.360 63.649 62.300 -0.018 0.000 1.036 91 V CB -1.072 30.804 31.823 0.088 0.000 0.664 91 V HN 0.591 nan 8.190 nan 0.000 0.453 92 A N -0.326 122.445 122.820 -0.083 0.000 1.917 92 A HA -0.356 3.964 4.320 -0.000 0.000 0.219 92 A C 2.163 179.692 177.584 -0.092 0.000 1.182 92 A CA 2.504 54.478 52.037 -0.104 0.000 0.633 92 A CB -0.583 18.383 19.000 -0.057 0.000 0.819 92 A HN 0.547 nan 8.150 nan 0.000 0.448 93 Q N -0.118 119.648 119.800 -0.057 0.000 2.084 93 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 93 Q C 2.010 177.984 176.000 -0.044 0.000 0.978 93 Q CA 2.220 57.999 55.803 -0.040 0.000 0.844 93 Q CB -0.310 28.414 28.738 -0.022 0.000 0.898 93 Q HN 0.663 nan 8.270 nan 0.000 0.426 94 K N -0.896 119.475 120.400 -0.048 0.000 2.015 94 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 94 K C 1.913 178.480 176.600 -0.055 0.000 1.052 94 K CA 1.927 58.196 56.287 -0.029 0.000 0.937 94 K CB -0.361 32.135 32.500 -0.006 0.000 0.719 94 K HN 0.139 nan 8.250 nan 0.000 0.446 95 V N 1.600 121.419 119.914 -0.159 0.000 2.332 95 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 95 V C 2.184 178.232 176.094 -0.077 0.000 1.055 95 V CA 1.802 64.001 62.300 -0.168 0.000 1.038 95 V CB -0.411 31.228 31.823 -0.307 0.000 0.651 95 V HN 0.357 nan 8.190 nan 0.000 0.450 96 I N -0.229 120.300 120.570 -0.069 0.000 2.530 96 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 96 I C 0.801 176.905 176.117 -0.022 0.000 1.179 96 I CA 0.855 62.131 61.300 -0.040 0.000 1.440 96 I CB -0.267 37.712 38.000 -0.036 0.000 1.087 96 I HN 0.444 nan 8.210 nan 0.000 0.440 97 D N 0.000 120.391 120.400 -0.016 0.000 6.856 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 97 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 97 D CB 0.000 40.800 40.800 0.001 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683