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 2x57_1_B DATA FIRST_RESID -15 DATA SEQUENCE SSGVDLGTEN LYFQSXXXXX XXXXXXXXXX XXXXXXXXXX XRFHLEIQEE DATA SEQUENCE ETKcAELLRS QTEKHKAcSG VWDNITcWRP ANVGETVTVP cPKVFSNFYS DATA SEQUENCE KAGNISKNcT SDGWSETFPD FVDAcGYSDP 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 -15 S HA 0.000 nan 4.470 nan 0.000 0.327 -15 S C 0.000 174.605 174.600 0.008 0.000 1.055 -15 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -15 S CB 0.000 63.206 63.200 0.009 0.000 0.593 -14 S N 2.685 118.391 115.700 0.010 0.000 2.811 -14 S HA 0.777 5.248 4.470 0.001 0.000 0.311 -14 S C 1.371 175.977 174.600 0.010 0.000 1.152 -14 S CA -0.141 58.064 58.200 0.008 0.000 0.864 -14 S CB 0.712 63.916 63.200 0.006 0.000 1.226 -14 S HN 1.453 nan 8.310 nan 0.000 0.541 -13 G N 0.334 109.139 108.800 0.009 0.000 2.462 -13 G HA2 -0.084 3.877 3.960 0.001 0.000 0.220 -13 G HA3 -0.084 3.877 3.960 0.001 0.000 0.220 -13 G C 1.169 176.076 174.900 0.012 0.000 1.121 -13 G CA 1.007 46.112 45.100 0.010 0.000 0.758 -13 G HN 0.631 nan 8.290 nan 0.000 0.559 -12 V N 1.328 121.248 119.914 0.011 0.000 2.343 -12 V HA -0.189 3.932 4.120 0.001 0.000 0.247 -12 V C 2.462 178.569 176.094 0.021 0.000 1.051 -12 V CA 2.396 64.703 62.300 0.012 0.000 1.036 -12 V CB -0.559 31.268 31.823 0.007 0.000 0.654 -12 V HN 0.371 nan 8.190 nan 0.000 0.451 -11 D N -0.060 120.353 120.400 0.022 0.000 2.183 -11 D HA -0.066 4.575 4.640 0.001 0.000 0.203 -11 D C 1.824 178.145 176.300 0.036 0.000 0.969 -11 D CA 0.846 54.864 54.000 0.031 0.000 0.842 -11 D CB -0.071 40.745 40.800 0.026 0.000 0.957 -11 D HN 0.346 nan 8.370 nan 0.000 0.484 -10 L N 0.257 121.497 121.223 0.028 0.000 2.592 -10 L HA 0.232 4.573 4.340 0.001 0.000 0.227 -10 L C 1.374 178.263 176.870 0.031 0.000 1.127 -10 L CA -0.496 54.361 54.840 0.028 0.000 0.884 -10 L CB -0.192 41.879 42.059 0.020 0.000 1.065 -10 L HN -0.025 nan 8.230 nan 0.000 0.457 -9 G N -0.072 108.748 108.800 0.033 0.000 2.491 -9 G HA2 0.152 4.113 3.960 0.001 0.000 0.242 -9 G HA3 0.152 4.113 3.960 0.001 0.000 0.242 -9 G C 1.171 176.099 174.900 0.047 0.000 1.266 -9 G CA 0.225 45.345 45.100 0.032 0.000 0.844 -9 G HN 0.275 nan 8.290 nan 0.000 0.571 -8 T N -1.002 113.576 114.554 0.040 0.000 2.962 -8 T HA -0.082 4.269 4.350 0.001 0.000 0.270 -8 T C 1.680 176.432 174.700 0.087 0.000 1.088 -8 T CA 1.473 63.605 62.100 0.053 0.000 1.127 -8 T CB -0.023 68.858 68.868 0.023 0.000 0.883 -8 T HN 0.617 nan 8.240 nan 0.000 0.493 -7 E N 1.308 121.553 120.200 0.075 0.000 2.047 -7 E HA -0.161 4.190 4.350 0.001 0.000 0.191 -7 E C 2.272 178.984 176.600 0.186 0.000 0.987 -7 E CA 1.010 57.479 56.400 0.116 0.000 0.799 -7 E CB -0.128 29.609 29.700 0.062 0.000 0.752 -7 E HN 0.502 nan 8.360 nan 0.000 0.449 -6 N N 0.261 119.042 118.700 0.135 0.000 2.188 -6 N HA -0.112 4.629 4.740 0.001 0.000 0.184 -6 N C 1.817 177.443 175.510 0.193 0.000 1.018 -6 N CA 0.856 54.007 53.050 0.168 0.000 0.858 -6 N CB -0.081 38.472 38.487 0.109 0.000 0.989 -6 N HN 0.107 nan 8.380 nan 0.000 0.426 -5 L N -0.723 120.586 121.223 0.143 0.000 2.083 -5 L HA -0.190 4.150 4.340 0.001 0.000 0.209 -5 L C 2.098 179.051 176.870 0.138 0.000 1.083 -5 L CA 1.232 56.139 54.840 0.111 0.000 0.752 -5 L CB -0.736 41.374 42.059 0.084 0.000 0.899 -5 L HN 0.281 nan 8.230 nan 0.000 0.433 -4 Y N 0.475 120.808 120.300 0.056 0.000 2.114 -4 Y HA -0.344 4.207 4.550 0.001 0.000 0.284 -4 Y C 2.501 178.441 175.900 0.068 0.000 1.143 -4 Y CA 1.538 59.668 58.100 0.050 0.000 1.135 -4 Y CB -0.637 37.858 38.460 0.060 0.000 0.980 -4 Y HN 0.093 nan 8.280 nan 0.000 0.499 -3 F N 1.239 121.156 119.950 -0.056 0.000 2.069 -3 F HA -0.284 4.243 4.527 0.001 0.000 0.298 -3 F C 2.292 178.010 175.800 -0.138 0.000 1.113 -3 F CA 2.319 60.230 58.000 -0.149 0.000 1.214 -3 F CB -0.703 38.275 39.000 -0.036 0.000 0.978 -3 F HN 0.116 nan 8.300 nan 0.000 0.474 -2 Q N 0.697 120.365 119.800 -0.220 0.000 2.135 -2 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 -2 Q C 1.502 177.264 176.000 -0.396 0.000 0.981 -2 Q CA 1.178 56.765 55.803 -0.359 0.000 0.856 -2 Q CB -0.954 27.724 28.738 -0.100 0.000 0.902 -2 Q HN 0.369 nan 8.270 nan 0.000 0.425 27 F N 1.472 121.381 119.950 -0.069 0.000 2.134 27 F HA -0.121 4.406 4.527 0.001 0.000 0.299 27 F C 2.450 178.218 175.800 -0.052 0.000 1.097 27 F CA 2.017 59.987 58.000 -0.049 0.000 1.264 27 F CB -1.069 37.980 39.000 0.081 0.000 1.001 27 F HN 0.220 nan 8.300 nan 0.000 0.479 28 H N 0.192 119.318 119.070 0.092 0.000 2.321 28 H HA -0.133 4.424 4.556 0.001 0.000 0.300 28 H C 2.028 177.347 175.328 -0.016 0.000 1.087 28 H CA 2.031 58.092 56.048 0.022 0.000 1.319 28 H CB -0.538 29.215 29.762 -0.015 0.000 1.379 28 H HN 0.226 nan 8.280 nan 0.000 0.501 29 L N 0.138 121.199 121.223 -0.268 0.000 2.046 29 L HA -0.127 4.214 4.340 0.001 0.000 0.208 29 L C 2.580 179.335 176.870 -0.192 0.000 1.077 29 L CA 1.691 56.353 54.840 -0.297 0.000 0.747 29 L CB -0.438 41.543 42.059 -0.130 0.000 0.896 29 L HN 0.416 nan 8.230 nan 0.000 0.432 30 E N 0.324 120.460 120.200 -0.106 0.000 2.058 30 E HA -0.232 4.118 4.350 0.001 0.000 0.194 30 E C 2.277 178.827 176.600 -0.083 0.000 0.997 30 E CA 1.392 57.750 56.400 -0.069 0.000 0.801 30 E CB -0.151 29.529 29.700 -0.033 0.000 0.746 30 E HN 0.497 nan 8.360 nan 0.000 0.450 31 I N 0.912 121.426 120.570 -0.094 0.000 2.315 31 I HA -0.270 3.901 4.170 0.001 0.000 0.248 31 I C 2.796 178.862 176.117 -0.084 0.000 1.117 31 I CA 1.030 62.306 61.300 -0.039 0.000 1.404 31 I CB -0.206 37.793 38.000 -0.002 0.000 1.071 31 I HN 0.135 nan 8.210 nan 0.000 0.419 32 Q N 1.036 120.715 119.800 -0.202 0.000 2.119 32 Q HA -0.275 4.065 4.340 0.001 0.000 0.201 32 Q C 2.065 177.959 176.000 -0.177 0.000 0.972 32 Q CA 1.660 57.323 55.803 -0.234 0.000 0.847 32 Q CB 0.044 28.577 28.738 -0.341 0.000 0.903 32 Q HN 0.315 nan 8.270 nan 0.000 0.433 33 E N 0.718 120.836 120.200 -0.137 0.000 2.077 33 E HA -0.206 4.145 4.350 0.001 0.000 0.193 33 E C 1.696 178.259 176.600 -0.061 0.000 0.989 33 E CA 1.512 57.859 56.400 -0.088 0.000 0.800 33 E CB -0.027 29.636 29.700 -0.062 0.000 0.746 33 E HN 0.345 nan 8.360 nan 0.000 0.452 34 E N 0.494 120.678 120.200 -0.027 0.000 2.150 34 E HA -0.146 4.205 4.350 0.001 0.000 0.193 34 E C 1.998 178.608 176.600 0.015 0.000 0.985 34 E CA 0.917 57.353 56.400 0.060 0.000 0.814 34 E CB -0.133 29.671 29.700 0.174 0.000 0.752 34 E HN 0.498 nan 8.360 nan 0.000 0.466 35 E N -0.064 120.000 120.200 -0.227 0.000 2.072 35 E HA -0.097 4.254 4.350 0.001 0.000 0.191 35 E C 2.025 178.450 176.600 -0.291 0.000 0.985 35 E CA 1.405 57.464 56.400 -0.569 0.000 0.801 35 E CB -0.024 29.245 29.700 -0.718 0.000 0.750 35 E HN 0.148 nan 8.360 nan 0.000 0.452 36 T N 1.382 115.823 114.554 -0.188 0.000 2.684 36 T HA -0.182 4.169 4.350 0.001 0.000 0.267 36 T C 1.716 176.373 174.700 -0.070 0.000 1.036 36 T CA 1.327 63.357 62.100 -0.116 0.000 1.148 36 T CB -0.145 68.669 68.868 -0.089 0.000 0.863 36 T HN 0.096 nan 8.240 nan 0.000 0.436 37 K N 0.122 120.494 120.400 -0.046 0.000 2.097 37 K HA -0.074 4.247 4.320 0.001 0.000 0.206 37 K C 2.691 179.292 176.600 0.001 0.000 1.049 37 K CA 1.088 57.365 56.287 -0.015 0.000 0.933 37 K CB -0.521 31.979 32.500 -0.001 0.000 0.717 37 K HN 0.339 nan 8.250 nan 0.000 0.442 38 c N 0.839 119.445 118.600 0.010 0.000 2.432 38 c HA -0.098 4.473 4.570 0.001 0.000 0.277 38 c C 2.869 176.970 174.090 0.018 0.000 1.249 38 c CA 1.200 57.560 56.329 0.052 0.000 1.725 38 c CB -0.889 41.704 42.510 0.139 0.000 2.028 38 c HN 0.548 nan 8.230 nan 0.000 0.477 39 A N 0.362 123.160 122.820 -0.036 0.000 1.883 39 A HA -0.188 4.133 4.320 0.001 0.000 0.217 39 A C 2.116 179.695 177.584 -0.008 0.000 1.186 39 A CA 2.057 54.076 52.037 -0.031 0.000 0.624 39 A CB -0.647 18.313 19.000 -0.065 0.000 0.822 39 A HN 0.706 nan 8.150 nan 0.000 0.444 40 E N -0.546 119.647 120.200 -0.011 0.000 2.077 40 E HA -0.177 4.174 4.350 0.001 0.000 0.193 40 E C 2.005 178.611 176.600 0.011 0.000 0.989 40 E CA 1.196 57.595 56.400 -0.003 0.000 0.800 40 E CB -0.623 29.073 29.700 -0.007 0.000 0.746 40 E HN 0.509 nan 8.360 nan 0.000 0.452 41 L N 1.077 122.311 121.223 0.019 0.000 2.012 41 L HA -0.164 4.177 4.340 0.001 0.000 0.210 41 L C 2.277 179.173 176.870 0.043 0.000 1.073 41 L CA 1.522 56.382 54.840 0.032 0.000 0.748 41 L CB -0.566 41.519 42.059 0.043 0.000 0.891 41 L HN 0.076 nan 8.230 nan 0.000 0.431 42 L N -1.100 120.154 121.223 0.052 0.000 2.141 42 L HA -0.161 4.180 4.340 0.001 0.000 0.209 42 L C 2.699 179.597 176.870 0.046 0.000 1.094 42 L CA 1.093 55.973 54.840 0.066 0.000 0.763 42 L CB -0.619 41.487 42.059 0.079 0.000 0.908 42 L HN 0.293 nan 8.230 nan 0.000 0.437 43 R N 1.132 121.651 120.500 0.030 0.000 2.075 43 R HA -0.136 4.205 4.340 0.001 0.000 0.232 43 R C 2.503 178.812 176.300 0.014 0.000 1.126 43 R CA 1.860 57.973 56.100 0.021 0.000 0.963 43 R CB -0.658 29.648 30.300 0.011 0.000 0.858 43 R HN 0.403 nan 8.270 nan 0.000 0.435 44 S N -0.398 115.310 115.700 0.013 0.000 2.474 44 S HA -0.076 4.395 4.470 0.001 0.000 0.235 44 S C 1.205 175.807 174.600 0.004 0.000 0.997 44 S CA 0.692 58.897 58.200 0.007 0.000 0.949 44 S CB -0.078 63.128 63.200 0.010 0.000 0.766 44 S HN 0.418 nan 8.310 nan 0.000 0.517 45 Q N 1.063 120.870 119.800 0.011 0.000 2.219 45 Q HA 0.105 4.446 4.340 0.001 0.000 0.209 45 Q C 1.688 177.676 176.000 -0.020 0.000 0.854 45 Q CA 0.821 56.627 55.803 0.004 0.000 0.960 45 Q CB 0.241 28.999 28.738 0.033 0.000 1.116 45 Q HN 0.894 nan 8.270 nan 0.000 0.500 46 T N -0.943 113.599 114.554 -0.020 0.000 2.833 46 T HA -0.113 4.238 4.350 0.001 0.000 0.269 46 T C 1.414 176.016 174.700 -0.162 0.000 1.054 46 T CA 0.892 62.975 62.100 -0.028 0.000 1.135 46 T CB 0.058 68.933 68.868 0.011 0.000 0.869 46 T HN 0.083 nan 8.240 nan 0.000 0.466 47 E N 1.482 121.574 120.200 -0.181 0.000 2.347 47 E HA 0.026 4.377 4.350 0.001 0.000 0.196 47 E C 1.923 178.248 176.600 -0.458 0.000 1.008 47 E CA 0.657 56.878 56.400 -0.298 0.000 0.852 47 E CB -0.145 29.471 29.700 -0.140 0.000 0.783 47 E HN 0.621 nan 8.360 nan 0.000 0.505 48 K N -0.164 120.050 120.400 -0.311 0.000 2.243 48 K HA -0.018 4.303 4.320 0.001 0.000 0.201 48 K C -0.324 176.197 176.600 -0.131 0.000 1.051 48 K CA 0.117 56.290 56.287 -0.190 0.000 0.970 48 K CB 0.075 32.534 32.500 -0.069 0.000 0.755 48 K HN 0.113 nan 8.250 nan 0.000 0.465 49 H N 1.162 120.243 119.070 0.018 0.000 2.673 49 H HA -0.156 4.400 4.556 0.001 0.000 0.318 49 H C -0.592 174.737 175.328 0.003 0.000 0.998 49 H CA 0.587 56.643 56.048 0.013 0.000 1.045 49 H CB -1.372 28.395 29.762 0.008 0.000 1.623 49 H HN 0.199 nan 8.280 nan 0.000 0.359 50 K N 0.323 120.785 120.400 0.103 0.000 2.090 50 K HA 0.596 4.917 4.320 0.001 0.000 0.249 50 K C 1.317 177.916 176.600 -0.000 0.000 0.995 50 K CA -0.027 56.282 56.287 0.037 0.000 0.914 50 K CB 1.218 33.732 32.500 0.023 0.000 1.057 50 K HN 0.331 nan 8.250 nan 0.000 0.462 51 A N 0.785 123.571 122.820 -0.057 0.000 1.940 51 A HA -0.112 4.209 4.320 0.001 0.000 0.219 51 A C 0.575 178.057 177.584 -0.170 0.000 1.176 51 A CA 1.078 53.053 52.037 -0.103 0.000 0.631 51 A CB -0.273 18.648 19.000 -0.131 0.000 0.814 51 A HN 0.630 nan 8.150 nan 0.000 0.446 52 c N 1.069 119.508 118.600 -0.269 0.000 2.291 52 c HA 0.581 5.152 4.570 0.001 0.000 0.322 52 c C 0.871 174.927 174.090 -0.055 0.000 1.205 52 c CA -0.870 55.205 56.329 -0.423 0.000 1.495 52 c CB -0.195 41.518 42.510 -1.328 0.000 2.127 52 c HN 0.596 nan 8.230 nan 0.000 0.452 53 S N 2.482 118.259 115.700 0.129 0.000 2.600 53 S HA 0.524 4.995 4.470 0.001 0.000 0.265 53 S C 0.515 175.379 174.600 0.440 0.000 1.325 53 S CA -0.092 58.251 58.200 0.238 0.000 1.002 53 S CB 0.628 63.936 63.200 0.180 0.000 0.921 53 S HN 1.051 nan 8.310 nan 0.000 0.554 54 G N 0.007 109.011 108.800 0.340 0.000 2.398 54 G HA2 0.475 4.436 3.960 0.001 0.000 0.246 54 G HA3 0.475 4.436 3.960 0.001 0.000 0.246 54 G C -0.127 174.947 174.900 0.291 0.000 1.289 54 G CA -0.060 45.247 45.100 0.345 0.000 0.869 54 G HN 1.571 nan 8.290 nan 0.000 0.543 55 V N -0.118 119.939 119.914 0.237 0.000 3.130 55 V HA 0.818 4.939 4.120 0.001 0.000 0.310 55 V C -1.156 175.109 176.094 0.285 0.000 1.158 55 V CA -1.574 60.835 62.300 0.181 0.000 1.029 55 V CB 2.321 34.146 31.823 0.003 0.000 1.057 55 V HN 0.855 nan 8.190 nan 0.000 0.436 56 W N 3.870 125.217 121.300 0.079 0.000 2.554 56 W HA 0.713 5.374 4.660 0.003 0.000 0.324 56 W C -1.834 174.748 176.519 0.106 0.000 1.018 56 W CA -0.170 57.218 57.345 0.071 0.000 1.243 56 W CB 1.772 31.234 29.460 0.003 0.000 1.345 56 W HN 1.108 nan 8.180 nan 0.000 0.441 57 D N 3.028 123.342 120.400 -0.144 0.000 2.615 57 D HA 0.216 4.857 4.640 0.001 0.000 0.267 57 D C -0.086 176.091 176.300 -0.205 0.000 1.236 57 D CA -0.537 53.380 54.000 -0.138 0.000 0.839 57 D CB 0.571 41.372 40.800 0.002 0.000 1.380 57 D HN 0.410 nan 8.370 nan 0.000 0.433 58 N N 0.636 119.239 118.700 -0.161 0.000 2.721 58 N HA -0.193 4.548 4.740 0.001 0.000 0.249 58 N C 0.476 175.749 175.510 -0.396 0.000 1.072 58 N CA 0.929 53.884 53.050 -0.158 0.000 0.710 58 N CB -1.151 37.382 38.487 0.076 0.000 0.993 58 N HN 0.962 nan 8.380 nan 0.000 0.547 59 I N -4.813 115.395 120.570 -0.604 0.000 6.572 59 I HA -0.305 3.866 4.170 0.001 0.000 0.126 59 I C -0.927 174.474 176.117 -1.193 0.000 1.771 59 I CA 1.112 61.938 61.300 -0.791 0.000 2.241 59 I CB -2.335 35.504 38.000 -0.268 0.000 3.401 59 I HN 0.111 nan 8.210 nan 0.000 0.227 60 T N 1.869 115.444 114.554 -1.632 0.000 2.952 60 T HA 0.406 4.757 4.350 0.001 0.000 0.305 60 T C -0.425 173.465 174.700 -1.350 0.000 1.064 60 T CA -0.381 60.940 62.100 -1.299 0.000 1.008 60 T CB 1.957 70.165 68.868 -1.099 0.000 1.078 60 T HN 0.396 nan 8.240 nan 0.000 0.459 61 c N 3.996 122.143 118.600 -0.755 0.000 2.499 61 c HA 0.538 5.108 4.570 0.001 0.000 0.386 61 c C -0.652 173.089 174.090 -0.582 0.000 1.293 61 c CA -0.779 55.371 56.329 -0.298 0.000 1.884 61 c CB -1.198 41.325 42.510 0.021 0.000 2.509 61 c HN 0.898 nan 8.230 nan 0.000 0.566 62 W N 7.604 128.829 121.300 -0.126 0.000 2.322 62 W HA 0.470 5.131 4.660 0.001 0.000 0.321 62 W C 0.524 177.043 176.519 0.001 0.000 0.991 62 W CA -0.868 56.346 57.345 -0.218 0.000 1.448 62 W CB 0.399 29.460 29.460 -0.664 0.000 1.239 62 W HN 0.719 nan 8.180 nan 0.000 0.399 63 R N 2.543 123.198 120.500 0.258 0.000 2.784 63 R HA 0.345 4.686 4.340 0.001 0.000 0.266 63 R C -2.504 174.050 176.300 0.422 0.000 1.044 63 R CA -1.151 55.112 56.100 0.272 0.000 1.151 63 R CB -0.787 29.620 30.300 0.179 0.000 1.037 63 R HN 0.105 nan 8.270 nan 0.000 0.478 64 P HA 0.163 nan 4.420 nan 0.000 0.267 64 P C -1.115 176.309 177.300 0.208 0.000 1.200 64 P CA 0.257 63.527 63.100 0.284 0.000 0.772 64 P CB 1.060 32.861 31.700 0.170 0.000 0.855 65 A N 2.317 125.180 122.820 0.072 0.000 2.594 65 A HA 0.611 4.932 4.320 0.001 0.000 0.291 65 A C -1.021 176.481 177.584 -0.135 0.000 1.105 65 A CA -0.620 51.400 52.037 -0.029 0.000 0.694 65 A CB 1.228 20.177 19.000 -0.084 0.000 1.291 65 A HN 0.436 nan 8.150 nan 0.000 0.410 66 N N -0.385 118.255 118.700 -0.100 0.000 2.459 66 N HA 0.474 5.215 4.740 0.001 0.000 0.288 66 N C -0.294 175.134 175.510 -0.137 0.000 1.186 66 N CA -0.433 52.552 53.050 -0.108 0.000 0.917 66 N CB 1.707 40.163 38.487 -0.052 0.000 1.219 66 N HN 0.400 nan 8.380 nan 0.000 0.525 67 V N 0.861 120.700 119.914 -0.125 0.000 2.720 67 V HA 0.141 4.262 4.120 0.001 0.000 0.307 67 V C 1.535 177.583 176.094 -0.077 0.000 1.071 67 V CA 1.565 63.795 62.300 -0.117 0.000 1.199 67 V CB 0.141 31.912 31.823 -0.088 0.000 0.900 67 V HN 1.050 nan 8.190 nan 0.000 0.494 68 G N 3.339 112.097 108.800 -0.070 0.000 2.195 68 G HA2 -0.197 3.764 3.960 0.001 0.000 0.246 68 G HA3 -0.197 3.764 3.960 0.001 0.000 0.246 68 G C 0.079 174.969 174.900 -0.017 0.000 0.984 68 G CA 0.152 45.231 45.100 -0.035 0.000 0.633 68 G HN 0.671 nan 8.290 nan 0.000 0.525 69 E N 0.824 121.009 120.200 -0.025 0.000 2.343 69 E HA 0.501 4.852 4.350 0.001 0.000 0.269 69 E C -0.428 176.207 176.600 0.059 0.000 1.047 69 E CA 0.121 56.532 56.400 0.018 0.000 0.874 69 E CB 0.925 30.638 29.700 0.022 0.000 1.033 69 E HN 0.123 nan 8.360 nan 0.000 0.409 70 T N 1.827 116.436 114.554 0.092 0.000 2.792 70 T HA 0.300 4.651 4.350 0.001 0.000 0.280 70 T C -0.472 174.337 174.700 0.180 0.000 0.990 70 T CA -0.595 61.584 62.100 0.132 0.000 0.960 70 T CB 1.099 70.022 68.868 0.090 0.000 0.939 70 T HN 0.095 nan 8.240 nan 0.000 0.439 71 V N 4.109 124.188 119.914 0.275 0.000 2.394 71 V HA 0.537 4.658 4.120 0.001 0.000 0.282 71 V C 0.259 176.547 176.094 0.324 0.000 1.031 71 V CA -0.461 62.031 62.300 0.319 0.000 0.881 71 V CB 1.585 33.699 31.823 0.485 0.000 0.982 71 V HN 0.961 nan 8.190 nan 0.000 0.451 72 T N 4.602 119.287 114.554 0.219 0.000 2.848 72 T HA 0.707 5.058 4.350 0.001 0.000 0.285 72 T C -0.535 174.223 174.700 0.097 0.000 0.995 72 T CA -0.474 61.731 62.100 0.175 0.000 0.970 72 T CB 1.724 70.653 68.868 0.102 0.000 0.976 72 T HN 0.743 nan 8.240 nan 0.000 0.441 73 V N 0.958 120.906 119.914 0.056 0.000 3.078 73 V HA 0.849 4.969 4.120 0.001 0.000 0.311 73 V C -2.911 173.162 176.094 -0.035 0.000 1.138 73 V CA -3.064 59.212 62.300 -0.039 0.000 1.007 73 V CB 1.859 33.575 31.823 -0.178 0.000 1.045 73 V HN 0.572 nan 8.190 nan 0.000 0.432 74 P HA 0.190 nan 4.420 nan 0.000 0.270 74 P C 0.094 177.372 177.300 -0.037 0.000 1.223 74 P CA -0.098 62.983 63.100 -0.032 0.000 0.785 74 P CB 0.405 32.100 31.700 -0.009 0.000 0.923 75 c N 2.940 121.506 118.600 -0.056 0.000 2.702 75 c HA 0.084 4.655 4.570 0.001 0.000 0.411 75 c C -1.726 172.459 174.090 0.158 0.000 1.286 75 c CA -0.417 55.894 56.329 -0.031 0.000 1.979 75 c CB -1.350 40.922 42.510 -0.396 0.000 2.728 75 c HN 0.515 nan 8.230 nan 0.000 0.652 76 P HA 0.037 nan 4.420 nan 0.000 0.260 76 P C 0.511 177.970 177.300 0.265 0.000 1.185 76 P CA 0.477 63.689 63.100 0.186 0.000 0.763 76 P CB 0.287 32.066 31.700 0.130 0.000 0.776 77 K N 3.194 123.665 120.400 0.117 0.000 2.209 77 K HA -0.124 4.197 4.320 0.001 0.000 0.204 77 K C 1.645 178.247 176.600 0.004 0.000 1.048 77 K CA 0.863 57.209 56.287 0.097 0.000 0.940 77 K CB -0.278 32.249 32.500 0.046 0.000 0.729 77 K HN 0.206 nan 8.250 nan 0.000 0.451 78 V N 0.619 120.452 119.914 -0.135 0.000 2.453 78 V HA -0.212 3.909 4.120 0.001 0.000 0.252 78 V C 0.873 176.754 176.094 -0.355 0.000 1.068 78 V CA 1.700 63.819 62.300 -0.302 0.000 1.070 78 V CB -0.337 31.131 31.823 -0.591 0.000 0.664 78 V HN 0.241 nan 8.190 nan 0.000 0.461 79 F N 0.314 120.226 119.950 -0.062 0.000 2.668 79 F HA 0.366 4.894 4.527 0.002 0.000 0.297 79 F C 2.052 177.498 175.800 -0.590 0.000 1.124 79 F CA 0.035 57.951 58.000 -0.140 0.000 1.353 79 F CB -0.769 38.271 39.000 0.067 0.000 0.992 79 F HN 0.037 nan 8.300 nan 0.000 0.524 80 S N 0.477 116.021 115.700 -0.259 0.000 2.380 80 S HA -0.244 4.227 4.470 0.001 0.000 0.229 80 S C 1.830 176.269 174.600 -0.268 0.000 1.043 80 S CA 1.709 59.754 58.200 -0.259 0.000 1.038 80 S CB -0.236 62.956 63.200 -0.012 0.000 0.872 80 S HN 0.431 nan 8.310 nan 0.000 0.456 81 N N 0.565 119.118 118.700 -0.245 0.000 2.512 81 N HA 0.058 4.799 4.740 0.001 0.000 0.183 81 N C 0.586 175.734 175.510 -0.603 0.000 1.073 81 N CA 0.636 53.446 53.050 -0.401 0.000 0.911 81 N CB -0.274 37.923 38.487 -0.483 0.000 0.964 81 N HN 0.454 nan 8.380 nan 0.000 0.447 82 F N -0.984 118.806 119.950 -0.266 0.000 2.695 82 F HA 0.223 4.751 4.527 0.001 0.000 0.303 82 F C -0.073 175.610 175.800 -0.195 0.000 1.091 82 F CA -0.534 57.272 58.000 -0.323 0.000 1.300 82 F CB -0.038 38.635 39.000 -0.544 0.000 1.071 82 F HN -0.161 nan 8.300 nan 0.000 0.578 83 Y N 0.677 121.010 120.300 0.055 0.000 2.316 83 Y HA 0.221 4.772 4.550 0.001 0.000 0.331 83 Y C 1.576 177.456 175.900 -0.034 0.000 1.083 83 Y CA -1.722 56.383 58.100 0.008 0.000 1.206 83 Y CB 0.935 39.411 38.460 0.026 0.000 1.195 83 Y HN -0.025 nan 8.280 nan 0.000 0.497 84 S N 1.539 117.308 115.700 0.114 0.000 2.535 84 S HA 0.185 4.656 4.470 0.001 0.000 0.214 84 S C 0.085 174.696 174.600 0.019 0.000 0.980 84 S CA -0.282 57.940 58.200 0.037 0.000 0.907 84 S CB -0.181 63.023 63.200 0.007 0.000 0.790 84 S HN 0.692 nan 8.310 nan 0.000 0.510 85 K N -0.234 120.174 120.400 0.013 0.000 2.556 85 K HA 0.745 5.066 4.320 0.001 0.000 0.274 85 K C -1.208 175.369 176.600 -0.038 0.000 0.966 85 K CA -0.940 55.334 56.287 -0.020 0.000 0.865 85 K CB 1.348 33.821 32.500 -0.045 0.000 1.444 85 K HN -0.001 nan 8.250 nan 0.000 0.433 86 A N 0.727 123.526 122.820 -0.034 0.000 2.450 86 A HA 0.605 4.926 4.320 0.001 0.000 0.255 86 A C 0.221 177.754 177.584 -0.086 0.000 1.096 86 A CA 0.717 52.729 52.037 -0.042 0.000 0.778 86 A CB -0.166 18.820 19.000 -0.023 0.000 1.031 86 A HN 0.932 nan 8.150 nan 0.000 0.494 87 G N 1.495 110.222 108.800 -0.122 0.000 2.601 87 G HA2 0.560 4.521 3.960 0.001 0.000 0.291 87 G HA3 0.560 4.521 3.960 0.001 0.000 0.291 87 G C -1.350 173.461 174.900 -0.148 0.000 1.456 87 G CA -0.541 44.469 45.100 -0.150 0.000 0.804 87 G HN 1.207 nan 8.290 nan 0.000 0.499 88 N N -1.546 117.085 118.700 -0.115 0.000 2.525 88 N HA 0.758 5.499 4.740 0.001 0.000 0.270 88 N C -0.635 174.848 175.510 -0.045 0.000 1.321 88 N CA -1.172 51.837 53.050 -0.070 0.000 0.797 88 N CB 2.463 40.932 38.487 -0.030 0.000 1.529 88 N HN 0.783 nan 8.380 nan 0.000 0.491 89 I N -2.936 117.650 120.570 0.026 0.000 2.892 89 I HA 0.838 5.009 4.170 0.001 0.000 0.306 89 I C -0.975 175.291 176.117 0.248 0.000 1.078 89 I CA -0.841 60.528 61.300 0.114 0.000 1.032 89 I CB 2.279 40.394 38.000 0.192 0.000 1.229 89 I HN 0.477 nan 8.210 nan 0.000 0.435 90 S N 2.309 118.127 115.700 0.197 0.000 2.588 90 S HA 0.619 5.089 4.470 0.001 0.000 0.275 90 S C -1.080 173.416 174.600 -0.173 0.000 1.130 90 S CA -0.886 57.397 58.200 0.138 0.000 0.855 90 S CB 2.441 65.685 63.200 0.073 0.000 1.116 90 S HN 0.648 nan 8.310 nan 0.000 0.472 91 K N 1.142 121.398 120.400 -0.239 0.000 2.525 91 K HA 0.418 4.739 4.320 0.001 0.000 0.254 91 K C -1.714 174.939 176.600 0.089 0.000 0.934 91 K CA -0.672 55.403 56.287 -0.354 0.000 0.802 91 K CB 1.222 33.007 32.500 -1.191 0.000 1.295 91 K HN 0.573 nan 8.250 nan 0.000 0.433 92 N N 1.532 120.324 118.700 0.154 0.000 2.430 92 N HA 0.223 4.963 4.740 0.001 0.000 0.292 92 N C -1.010 174.602 175.510 0.170 0.000 1.051 92 N CA -0.390 52.758 53.050 0.164 0.000 0.917 92 N CB 1.713 40.242 38.487 0.070 0.000 1.164 92 N HN 0.483 nan 8.380 nan 0.000 0.484 93 c N 2.719 121.280 118.600 -0.064 0.000 2.325 93 c HA 0.611 5.182 4.570 0.001 0.000 0.347 93 c C 0.980 174.939 174.090 -0.219 0.000 1.263 93 c CA -0.201 55.878 56.329 -0.417 0.000 1.806 93 c CB -1.343 40.752 42.510 -0.692 0.000 2.405 93 c HN 0.812 nan 8.230 nan 0.000 0.537 94 T N 1.835 116.276 114.554 -0.188 0.000 2.919 94 T HA 0.414 4.764 4.350 0.001 0.000 0.282 94 T C 1.079 175.706 174.700 -0.121 0.000 1.020 94 T CA 0.153 62.186 62.100 -0.113 0.000 0.994 94 T CB 1.212 70.044 68.868 -0.061 0.000 1.180 94 T HN 0.915 nan 8.240 nan 0.000 0.566 95 S N -0.762 114.890 115.700 -0.081 0.000 2.474 95 S HA -0.035 4.436 4.470 0.001 0.000 0.235 95 S C 0.385 174.947 174.600 -0.063 0.000 0.997 95 S CA 0.922 59.080 58.200 -0.070 0.000 0.949 95 S CB -0.620 62.551 63.200 -0.048 0.000 0.766 95 S HN 0.775 nan 8.310 nan 0.000 0.517 96 D N 1.121 121.486 120.400 -0.058 0.000 2.559 96 D HA 0.536 5.177 4.640 0.001 0.000 0.234 96 D C 0.784 177.058 176.300 -0.043 0.000 1.226 96 D CA 0.669 54.644 54.000 -0.042 0.000 0.830 96 D CB 0.614 41.398 40.800 -0.026 0.000 1.028 96 D HN 0.554 nan 8.370 nan 0.000 0.492 97 G N 0.063 108.812 108.800 -0.086 0.000 2.549 97 G HA2 -0.210 3.751 3.960 0.001 0.000 0.404 97 G HA3 -0.210 3.751 3.960 0.001 0.000 0.404 97 G C -0.997 173.848 174.900 -0.092 0.000 1.292 97 G CA -1.128 43.914 45.100 -0.096 0.000 0.935 97 G HN 0.147 nan 8.290 nan 0.000 0.512 98 W N 1.579 122.855 121.300 -0.041 0.000 2.190 98 W HA 0.504 5.165 4.660 0.001 0.000 0.330 98 W C 1.487 177.952 176.519 -0.089 0.000 1.299 98 W CA 0.370 57.669 57.345 -0.077 0.000 1.215 98 W CB 1.104 30.500 29.460 -0.106 0.000 1.147 98 W HN 0.886 nan 8.180 nan 0.000 0.563 99 S N 1.533 117.349 115.700 0.193 0.000 2.600 99 S HA 0.077 4.548 4.470 0.001 0.000 0.265 99 S C 0.097 174.703 174.600 0.010 0.000 1.325 99 S CA -0.836 57.406 58.200 0.070 0.000 1.002 99 S CB 1.020 64.247 63.200 0.045 0.000 0.921 99 S HN 0.590 nan 8.310 nan 0.000 0.554 100 E N 0.245 120.433 120.200 -0.020 0.000 2.415 100 E HA 0.047 4.398 4.350 0.001 0.000 0.262 100 E C -0.656 175.901 176.600 -0.071 0.000 1.038 100 E CA -0.134 56.237 56.400 -0.049 0.000 0.921 100 E CB 0.330 30.014 29.700 -0.027 0.000 0.950 100 E HN 0.661 nan 8.360 nan 0.000 0.438 101 T N 4.917 119.393 114.554 -0.129 0.000 2.738 101 T HA 0.286 4.637 4.350 0.001 0.000 0.293 101 T C -0.894 173.853 174.700 0.079 0.000 0.913 101 T CA 0.093 62.107 62.100 -0.143 0.000 1.103 101 T CB -0.276 68.475 68.868 -0.196 0.000 0.880 101 T HN 0.325 nan 8.240 nan 0.000 0.526 102 F N 5.673 125.572 119.950 -0.086 0.000 2.630 102 F HA 0.410 4.938 4.527 0.001 0.000 0.325 102 F C -2.341 173.440 175.800 -0.031 0.000 1.184 102 F CA -2.213 55.760 58.000 -0.044 0.000 1.011 102 F CB 1.446 40.422 39.000 -0.039 0.000 1.268 102 F HN 0.346 nan 8.300 nan 0.000 0.480 103 P HA 0.181 nan 4.420 nan 0.000 0.270 103 P C -0.938 176.216 177.300 -0.243 0.000 1.223 103 P CA -0.082 62.563 63.100 -0.758 0.000 0.785 103 P CB 0.947 32.284 31.700 -0.605 0.000 0.923 104 D N 0.614 120.940 120.400 -0.124 0.000 2.506 104 D HA -0.010 4.631 4.640 0.001 0.000 0.272 104 D C 1.103 177.420 176.300 0.030 0.000 1.214 104 D CA -0.715 53.303 54.000 0.030 0.000 1.067 104 D CB 0.102 40.961 40.800 0.099 0.000 1.117 104 D HN 0.271 nan 8.370 nan 0.000 0.578 105 F N 0.321 120.245 119.950 -0.042 0.000 2.063 105 F HA -0.272 4.256 4.527 0.002 0.000 0.298 105 F C 1.793 177.563 175.800 -0.050 0.000 1.109 105 F CA 2.032 60.002 58.000 -0.050 0.000 1.212 105 F CB -0.310 38.664 39.000 -0.043 0.000 0.973 105 F HN 0.108 nan 8.300 nan 0.000 0.480 106 V N 0.147 119.991 119.914 -0.116 0.000 2.535 106 V HA -0.190 3.931 4.120 0.001 0.000 0.246 106 V C 1.967 177.959 176.094 -0.170 0.000 1.045 106 V CA 1.861 64.049 62.300 -0.187 0.000 1.058 106 V CB -0.685 31.185 31.823 0.078 0.000 0.689 106 V HN 0.250 nan 8.190 nan 0.000 0.461 107 D N 1.092 121.417 120.400 -0.125 0.000 2.084 107 D HA -0.101 4.540 4.640 0.001 0.000 0.196 107 D C 2.239 178.421 176.300 -0.196 0.000 0.985 107 D CA 1.745 55.661 54.000 -0.139 0.000 0.826 107 D CB -0.460 40.250 40.800 -0.149 0.000 0.978 107 D HN 0.390 nan 8.370 nan 0.000 0.456 108 A N -0.077 122.604 122.820 -0.233 0.000 1.933 108 A HA -0.155 4.166 4.320 0.001 0.000 0.218 108 A C 2.185 179.591 177.584 -0.297 0.000 1.175 108 A CA 1.350 53.244 52.037 -0.239 0.000 0.628 108 A CB -0.560 18.316 19.000 -0.207 0.000 0.814 108 A HN 0.406 nan 8.150 nan 0.000 0.444 109 c N -1.692 116.647 118.600 -0.436 0.000 2.912 109 c HA 0.486 5.056 4.570 0.001 0.000 0.274 109 c C 1.808 175.639 174.090 -0.433 0.000 1.248 109 c CA -0.250 55.678 56.329 -0.667 0.000 1.694 109 c CB -0.852 40.932 42.510 -1.209 0.000 2.024 109 c HN 1.066 nan 8.230 nan 0.000 0.605 110 G N 0.958 109.620 108.800 -0.230 0.000 2.305 110 G HA2 -0.327 3.634 3.960 0.001 0.000 0.287 110 G HA3 -0.327 3.634 3.960 0.001 0.000 0.287 110 G C -0.095 174.835 174.900 0.049 0.000 1.036 110 G CA 0.274 45.329 45.100 -0.074 0.000 0.887 110 G HN 0.726 nan 8.290 nan 0.000 0.505 111 Y N 0.866 121.117 120.300 -0.083 0.000 2.610 111 Y HA 0.454 5.005 4.550 0.002 0.000 0.332 111 Y C 0.529 176.458 175.900 0.049 0.000 1.201 111 Y CA 0.655 58.799 58.100 0.074 0.000 1.465 111 Y CB 0.965 39.418 38.460 -0.012 0.000 1.283 111 Y HN 0.427 nan 8.280 nan 0.000 0.563 112 S N 4.250 119.635 115.700 -0.525 0.000 2.546 112 S HA 0.335 4.806 4.470 0.001 0.000 0.272 112 S C -2.143 172.155 174.600 -0.503 0.000 1.140 112 S CA -0.784 57.202 58.200 -0.357 0.000 0.920 112 S CB 1.241 64.367 63.200 -0.124 0.000 1.083 112 S HN 0.751 nan 8.310 nan 0.000 0.476 113 D N 3.693 123.919 120.400 -0.290 0.000 2.328 113 D HA 0.550 5.191 4.640 0.001 0.000 0.243 113 D C -1.983 174.303 176.300 -0.025 0.000 1.324 113 D CA -0.702 53.219 54.000 -0.131 0.000 0.966 113 D CB 0.957 41.611 40.800 -0.244 0.000 1.324 113 D HN 0.510 nan 8.370 nan 0.000 0.549 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.108 63.100 0.013 0.000 0.800 114 P CB 0.000 31.703 31.700 0.005 0.000 0.726