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 3kjk_1_E DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.025 0.000 2.045 2 D CA 0.000 54.000 54.000 0.001 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 I N 1.400 121.935 120.570 -0.059 0.000 2.441 3 I HA 0.250 4.419 4.170 -0.001 0.000 0.287 3 I C 0.846 176.811 176.117 -0.255 0.000 1.049 3 I CA -0.144 61.043 61.300 -0.188 0.000 1.381 3 I CB 0.924 38.744 38.000 -0.300 0.000 1.409 3 I HN -0.032 nan 8.210 nan 0.000 0.523 4 R N 5.613 125.936 120.500 -0.294 0.000 2.460 4 R HA 0.459 4.798 4.340 -0.001 0.000 0.303 4 R C -1.634 174.326 176.300 -0.567 0.000 0.968 4 R CA -0.755 55.128 56.100 -0.361 0.000 0.889 4 R CB 1.458 31.570 30.300 -0.312 0.000 1.123 4 R HN 0.440 nan 8.270 nan 0.000 0.455 5 Y N 3.250 123.336 120.300 -0.357 0.000 2.341 5 Y HA 0.394 4.944 4.550 -0.001 0.000 0.337 5 Y C -0.425 175.221 175.900 -0.424 0.000 1.014 5 Y CA -0.478 57.476 58.100 -0.244 0.000 1.111 5 Y CB 1.307 39.694 38.460 -0.123 0.000 1.194 5 Y HN 0.379 nan 8.280 nan 0.000 0.462 6 F N 0.247 120.284 119.950 0.146 0.000 2.520 6 F HA 0.555 5.081 4.527 -0.002 0.000 0.322 6 F C 0.779 176.582 175.800 0.005 0.000 1.103 6 F CA -1.314 56.763 58.000 0.129 0.000 0.926 6 F CB 2.123 41.230 39.000 0.179 0.000 1.154 6 F HN 0.705 nan 8.300 nan 0.000 0.453 7 G N 1.743 110.701 108.800 0.263 0.000 2.338 7 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.296 7 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.296 7 G C -0.049 174.835 174.900 -0.027 0.000 1.040 7 G CA 0.069 45.248 45.100 0.131 0.000 1.004 7 G HN 0.695 nan 8.290 nan 0.000 0.509 8 T N 1.077 115.626 114.554 -0.008 0.000 2.834 8 T HA 0.507 4.856 4.350 -0.001 0.000 0.298 8 T C 1.064 175.670 174.700 -0.157 0.000 0.966 8 T CA 0.772 62.821 62.100 -0.086 0.000 1.141 8 T CB 1.066 69.890 68.868 -0.074 0.000 0.905 8 T HN 0.971 nan 8.240 nan 0.000 0.535 9 T N 0.957 115.339 114.554 -0.286 0.000 2.938 9 T HA 0.506 4.855 4.350 -0.001 0.000 0.285 9 T C -1.934 172.634 174.700 -0.220 0.000 1.028 9 T CA -2.044 59.879 62.100 -0.295 0.000 1.005 9 T CB 1.119 69.686 68.868 -0.503 0.000 1.157 9 T HN 0.146 nan 8.240 nan 0.000 0.550 10 P HA 0.139 nan 4.420 nan 0.000 0.228 10 P C 1.188 178.444 177.300 -0.072 0.000 1.151 10 P CA 0.574 63.616 63.100 -0.097 0.000 0.770 10 P CB 0.164 31.827 31.700 -0.061 0.000 0.786 11 R N -1.418 119.028 120.500 -0.090 0.000 2.191 11 R HA 0.121 4.460 4.340 -0.001 0.000 0.196 11 R C -0.021 176.364 176.300 0.141 0.000 0.991 11 R CA 0.346 56.475 56.100 0.048 0.000 1.075 11 R CB 0.536 30.942 30.300 0.177 0.000 1.040 11 R HN 0.203 nan 8.270 nan 0.000 0.526 12 Y N -3.622 116.673 120.300 -0.009 0.000 2.677 12 Y HA 0.569 5.118 4.550 -0.002 0.000 0.334 12 Y C -1.476 174.418 175.900 -0.010 0.000 1.196 12 Y CA -1.351 56.745 58.100 -0.006 0.000 1.059 12 Y CB 0.943 39.398 38.460 -0.008 0.000 1.315 12 Y HN -0.294 nan 8.280 nan 0.000 0.455 13 S N 1.586 117.389 115.700 0.172 0.000 2.509 13 S HA 0.232 4.701 4.470 -0.001 0.000 0.297 13 S C 0.478 175.156 174.600 0.129 0.000 1.118 13 S CA -0.794 57.460 58.200 0.089 0.000 1.074 13 S CB 1.506 64.822 63.200 0.193 0.000 1.038 13 S HN 0.725 nan 8.310 nan 0.000 0.498 14 E N 1.191 121.320 120.200 -0.118 0.000 2.153 14 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 14 E C 0.584 176.950 176.600 -0.391 0.000 0.988 14 E CA 0.729 56.861 56.400 -0.448 0.000 0.811 14 E CB 0.053 28.915 29.700 -1.396 0.000 0.746 14 E HN 0.642 nan 8.360 nan 0.000 0.466 15 A N -0.206 122.522 122.820 -0.153 0.000 2.594 15 A HA 0.563 4.882 4.320 -0.001 0.000 0.295 15 A C -1.185 176.570 177.584 0.285 0.000 1.071 15 A CA -0.600 51.476 52.037 0.064 0.000 0.685 15 A CB 1.965 20.969 19.000 0.008 0.000 1.285 15 A HN -0.074 nan 8.150 nan 0.000 0.405 16 V N 0.661 120.732 119.914 0.263 0.000 2.638 16 V HA 0.770 4.889 4.120 -0.001 0.000 0.306 16 V C 0.466 176.706 176.094 0.244 0.000 1.052 16 V CA 0.022 62.423 62.300 0.168 0.000 0.885 16 V CB 2.087 33.927 31.823 0.028 0.000 0.999 16 V HN 1.455 nan 8.190 nan 0.000 0.424 17 G N 2.594 111.511 108.800 0.195 0.000 2.461 17 G HA2 0.816 4.775 3.960 -0.001 0.000 0.323 17 G HA3 0.816 4.775 3.960 -0.001 0.000 0.323 17 G C -0.866 174.089 174.900 0.091 0.000 1.229 17 G CA -0.323 44.906 45.100 0.215 0.000 0.941 17 G HN 1.236 nan 8.290 nan 0.000 0.477 18 A N 2.186 125.081 122.820 0.126 0.000 2.456 18 A HA 0.626 4.945 4.320 -0.001 0.000 0.288 18 A C 0.149 177.786 177.584 0.089 0.000 1.042 18 A CA -0.645 51.440 52.037 0.080 0.000 0.738 18 A CB 0.859 19.900 19.000 0.069 0.000 1.266 18 A HN 1.473 nan 8.150 nan 0.000 0.407 19 N N 1.019 119.755 118.700 0.060 0.000 2.705 19 N HA -0.145 4.594 4.740 -0.001 0.000 0.255 19 N C 1.226 176.765 175.510 0.049 0.000 1.008 19 N CA 2.685 55.766 53.050 0.051 0.000 0.742 19 N CB -0.835 37.681 38.487 0.050 0.000 0.906 19 N HN 2.479 nan 8.380 nan 0.000 0.541 20 G N -1.735 107.093 108.800 0.048 0.000 2.245 20 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.264 20 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.264 20 G C 0.218 175.128 174.900 0.017 0.000 0.985 20 G CA 0.530 45.649 45.100 0.032 0.000 0.625 20 G HN 0.498 nan 8.290 nan 0.000 0.536 21 L N 0.721 121.959 121.223 0.026 0.000 2.371 21 L HA 0.665 5.004 4.340 -0.001 0.000 0.272 21 L C 0.450 177.299 176.870 -0.036 0.000 1.124 21 L CA -0.586 54.229 54.840 -0.042 0.000 0.816 21 L CB 1.190 43.243 42.059 -0.010 0.000 1.129 21 L HN 0.143 nan 8.230 nan 0.000 0.448 22 I N 2.697 123.156 120.570 -0.186 0.000 2.447 22 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 22 I C -1.120 174.843 176.117 -0.256 0.000 1.023 22 I CA -0.212 61.033 61.300 -0.091 0.000 1.083 22 I CB 1.634 39.600 38.000 -0.056 0.000 1.245 22 I HN 0.306 nan 8.210 nan 0.000 0.434 23 F N 6.504 126.478 119.950 0.039 0.000 2.403 23 F HA 0.482 5.009 4.527 -0.001 0.000 0.355 23 F C -0.005 175.811 175.800 0.026 0.000 1.119 23 F CA -0.587 57.435 58.000 0.036 0.000 1.007 23 F CB 1.071 40.091 39.000 0.033 0.000 1.194 23 F HN 0.101 nan 8.300 nan 0.000 0.443 24 L N 2.081 123.389 121.223 0.142 0.000 2.399 24 L HA 0.376 4.715 4.340 -0.001 0.000 0.266 24 L C 0.722 177.628 176.870 0.061 0.000 1.114 24 L CA -0.589 54.291 54.840 0.066 0.000 0.804 24 L CB 1.166 43.251 42.059 0.044 0.000 1.146 24 L HN 0.527 nan 8.230 nan 0.000 0.451 25 S N 0.596 116.287 115.700 -0.015 0.000 2.576 25 S HA 0.205 4.674 4.470 -0.001 0.000 0.272 25 S C 0.622 175.184 174.600 -0.063 0.000 1.352 25 S CA -0.191 57.974 58.200 -0.057 0.000 1.021 25 S CB 1.113 64.226 63.200 -0.145 0.000 0.887 25 S HN 0.782 nan 8.310 nan 0.000 0.542 29 P HA 0.391 nan 4.420 nan 0.000 0.267 29 P C -0.016 177.148 177.300 -0.227 0.000 1.205 29 P CA 0.344 63.233 63.100 -0.352 0.000 0.765 29 P CB 0.566 32.136 31.700 -0.216 0.000 0.828 30 E N 1.131 121.284 120.200 -0.079 0.000 2.447 30 E HA 0.111 4.461 4.350 -0.001 0.000 0.204 30 E C 0.148 176.779 176.600 0.050 0.000 0.977 30 E CA 0.242 56.654 56.400 0.021 0.000 0.950 30 E CB 0.303 30.019 29.700 0.027 0.000 0.975 30 E HN 0.486 nan 8.360 nan 0.000 0.496 31 N N -0.230 118.486 118.700 0.027 0.000 2.610 31 N HA 0.427 5.166 4.740 -0.001 0.000 0.264 31 N C -0.433 175.097 175.510 0.034 0.000 1.348 31 N CA 0.063 53.135 53.050 0.037 0.000 0.819 31 N CB 2.177 40.677 38.487 0.022 0.000 1.521 31 N HN 0.122 nan 8.380 nan 0.000 0.497 32 G N 0.324 109.148 108.800 0.040 0.000 2.692 32 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 32 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 32 G C -0.167 174.767 174.900 0.055 0.000 1.243 32 G CA -0.312 44.810 45.100 0.037 0.000 0.782 32 G HN 0.651 nan 8.290 nan 0.000 0.625 33 E N -0.827 119.402 120.200 0.048 0.000 2.306 33 E HA 0.132 4.481 4.350 -0.001 0.000 0.201 33 E C 1.707 178.339 176.600 0.053 0.000 0.874 33 E CA 0.694 57.128 56.400 0.056 0.000 0.972 33 E CB 0.385 30.111 29.700 0.044 0.000 0.957 33 E HN 0.892 nan 8.360 nan 0.000 0.492 34 T N -1.572 113.006 114.554 0.040 0.000 2.874 34 T HA 0.472 4.821 4.350 -0.001 0.000 0.281 34 T C 1.306 176.026 174.700 0.034 0.000 0.994 34 T CA -0.083 62.039 62.100 0.036 0.000 1.015 34 T CB 1.753 70.637 68.868 0.028 0.000 1.028 34 T HN 0.031 nan 8.240 nan 0.000 0.523 35 A N 1.603 124.443 122.820 0.034 0.000 1.892 35 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 35 A C 2.651 180.245 177.584 0.017 0.000 1.188 35 A CA 2.315 54.369 52.037 0.029 0.000 0.631 35 A CB -1.615 17.404 19.000 0.031 0.000 0.822 35 A HN 1.310 nan 8.150 nan 0.000 0.447 36 A N -0.513 122.317 122.820 0.017 0.000 1.873 36 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 36 A C 1.935 179.523 177.584 0.006 0.000 1.186 36 A CA 1.658 53.702 52.037 0.012 0.000 0.616 36 A CB -0.546 18.464 19.000 0.015 0.000 0.823 36 A HN 0.648 nan 8.150 nan 0.000 0.442 37 E N -0.353 119.852 120.200 0.009 0.000 2.051 37 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 37 E C 2.315 178.912 176.600 -0.005 0.000 0.991 37 E CA 1.459 57.863 56.400 0.006 0.000 0.799 37 E CB -0.215 29.494 29.700 0.015 0.000 0.748 37 E HN 0.710 nan 8.360 nan 0.000 0.449 38 Q N -0.029 119.770 119.800 -0.002 0.000 2.167 38 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 38 Q C 2.208 178.179 176.000 -0.048 0.000 0.970 38 Q CA 1.426 57.217 55.803 -0.020 0.000 0.855 38 Q CB -0.001 28.736 28.738 -0.002 0.000 0.911 38 Q HN 0.235 nan 8.270 nan 0.000 0.438 39 T N 1.042 115.574 114.554 -0.038 0.000 2.708 39 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 39 T C 1.956 176.597 174.700 -0.098 0.000 1.037 39 T CA 1.260 63.326 62.100 -0.057 0.000 1.146 39 T CB -0.303 68.553 68.868 -0.020 0.000 0.865 39 T HN 0.396 nan 8.240 nan 0.000 0.435 40 A N 1.426 124.205 122.820 -0.069 0.000 1.940 40 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 40 A C 2.068 179.597 177.584 -0.092 0.000 1.176 40 A CA 2.272 54.262 52.037 -0.077 0.000 0.631 40 A CB -0.852 18.130 19.000 -0.031 0.000 0.814 40 A HN 0.578 nan 8.150 nan 0.000 0.446 41 D N -1.025 119.331 120.400 -0.073 0.000 2.123 41 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 41 D C 1.762 178.006 176.300 -0.093 0.000 0.976 41 D CA 1.335 55.295 54.000 -0.066 0.000 0.831 41 D CB 0.006 40.777 40.800 -0.049 0.000 0.974 41 D HN 0.130 nan 8.370 nan 0.000 0.469 42 V N 0.481 120.322 119.914 -0.122 0.000 2.358 42 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 42 V C 2.491 178.473 176.094 -0.186 0.000 1.047 42 V CA 1.255 63.472 62.300 -0.137 0.000 1.035 42 V CB -0.457 31.282 31.823 -0.140 0.000 0.658 42 V HN 0.330 nan 8.190 nan 0.000 0.452 43 L N 0.048 121.080 121.223 -0.318 0.000 2.201 43 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 43 L C 2.620 179.293 176.870 -0.327 0.000 1.105 43 L CA 1.265 55.737 54.840 -0.614 0.000 0.775 43 L CB -0.726 40.640 42.059 -1.155 0.000 0.913 43 L HN 0.347 nan 8.230 nan 0.000 0.440 44 A N -0.501 122.221 122.820 -0.164 0.000 1.968 44 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 44 A C 2.251 179.821 177.584 -0.022 0.000 1.169 44 A CA 1.112 53.121 52.037 -0.046 0.000 0.638 44 A CB -0.267 18.711 19.000 -0.037 0.000 0.812 44 A HN 0.436 nan 8.150 nan 0.000 0.446 45 Q N -0.426 119.364 119.800 -0.016 0.000 2.046 45 Q HA -0.083 4.256 4.340 -0.001 0.000 0.200 45 Q C 1.999 178.088 176.000 0.148 0.000 0.975 45 Q CA 1.499 57.341 55.803 0.065 0.000 0.836 45 Q CB -0.314 28.498 28.738 0.123 0.000 0.896 45 Q HN 0.728 nan 8.270 nan 0.000 0.428 46 I N 1.190 121.821 120.570 0.102 0.000 2.208 46 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 46 I C 1.658 177.886 176.117 0.186 0.000 1.097 46 I CA 1.072 62.463 61.300 0.153 0.000 1.363 46 I CB -0.308 37.722 38.000 0.050 0.000 1.051 46 I HN 0.168 nan 8.210 nan 0.000 0.413 47 D N 0.591 121.093 120.400 0.170 0.000 2.117 47 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 47 D C 2.337 178.660 176.300 0.039 0.000 0.987 47 D CA 1.171 55.271 54.000 0.166 0.000 0.829 47 D CB -0.201 40.715 40.800 0.193 0.000 0.961 47 D HN 0.258 nan 8.370 nan 0.000 0.460 48 R N -0.754 119.718 120.500 -0.046 0.000 2.073 48 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 48 R C 2.372 178.498 176.300 -0.290 0.000 1.134 48 R CA 1.267 57.232 56.100 -0.225 0.000 0.952 48 R CB -0.242 29.833 30.300 -0.375 0.000 0.850 48 R HN 0.292 nan 8.270 nan 0.000 0.433 49 W N 0.459 121.749 121.300 -0.016 0.000 2.418 49 W HA -0.016 4.644 4.660 -0.001 0.000 0.292 49 W C 1.881 178.331 176.519 -0.114 0.000 1.213 49 W CA 0.241 57.553 57.345 -0.056 0.000 1.283 49 W CB -0.173 29.274 29.460 -0.022 0.000 1.119 49 W HN 0.041 nan 8.180 nan 0.000 0.542 50 L N 0.059 121.364 121.223 0.138 0.000 2.042 50 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 50 L C 2.660 179.510 176.870 -0.033 0.000 1.076 50 L CA 1.397 56.263 54.840 0.043 0.000 0.749 50 L CB -1.193 40.912 42.059 0.076 0.000 0.893 50 L HN 0.010 nan 8.230 nan 0.000 0.432 51 A N -0.608 122.188 122.820 -0.040 0.000 1.902 51 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 51 A C 2.238 179.767 177.584 -0.091 0.000 1.181 51 A CA 1.447 53.441 52.037 -0.071 0.000 0.623 51 A CB -0.381 18.573 19.000 -0.077 0.000 0.818 51 A HN 0.339 nan 8.150 nan 0.000 0.443 52 E N -0.399 119.733 120.200 -0.114 0.000 2.085 52 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 52 E C 1.852 178.323 176.600 -0.214 0.000 0.994 52 E CA 1.428 57.762 56.400 -0.110 0.000 0.801 52 E CB -0.450 29.217 29.700 -0.056 0.000 0.743 52 E HN 0.632 nan 8.360 nan 0.000 0.453 53 C N 0.117 119.205 119.300 -0.354 0.000 2.576 53 C HA 0.250 4.709 4.460 -0.001 0.000 0.267 53 C C 1.445 176.334 174.990 -0.168 0.000 1.364 53 C CA 0.345 59.073 59.018 -0.483 0.000 1.723 53 C CB -1.018 26.422 27.740 -0.501 0.000 1.778 53 C HN 0.597 nan 8.230 nan 0.000 0.572 54 G N 1.272 110.006 108.800 -0.111 0.000 2.182 54 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.248 54 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.248 54 G C 0.068 174.898 174.900 -0.116 0.000 1.042 54 G CA 0.545 45.597 45.100 -0.081 0.000 0.775 54 G HN 0.597 nan 8.290 nan 0.000 0.501 55 S N -0.792 114.839 115.700 -0.114 0.000 2.900 55 S HA 0.836 5.305 4.470 -0.001 0.000 0.320 55 S C -0.834 173.715 174.600 -0.085 0.000 1.130 55 S CA 0.659 58.783 58.200 -0.126 0.000 0.863 55 S CB 1.811 64.973 63.200 -0.064 0.000 1.295 55 S HN 1.164 nan 8.310 nan 0.000 0.596 56 D N -1.070 119.313 120.400 -0.028 0.000 2.738 56 D HA 0.214 4.853 4.640 -0.001 0.000 0.308 56 D C -0.001 176.315 176.300 0.028 0.000 1.311 56 D CA -0.610 53.395 54.000 0.008 0.000 0.799 56 D CB 0.185 40.975 40.800 -0.016 0.000 1.332 56 D HN 0.515 nan 8.370 nan 0.000 0.441 57 K N -0.687 119.669 120.400 -0.074 0.000 2.281 57 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 57 K C 1.289 177.733 176.600 -0.260 0.000 1.046 57 K CA 1.312 57.446 56.287 -0.255 0.000 0.938 57 K CB -0.330 31.680 32.500 -0.815 0.000 0.737 57 K HN 0.336 nan 8.250 nan 0.000 0.458 58 A N 1.076 123.806 122.820 -0.150 0.000 2.238 58 A HA 0.031 4.350 4.320 -0.001 0.000 0.208 58 A C 0.105 177.519 177.584 -0.285 0.000 1.177 58 A CA 0.204 52.125 52.037 -0.192 0.000 0.804 58 A CB -0.365 18.540 19.000 -0.159 0.000 0.823 58 A HN 0.449 nan 8.150 nan 0.000 0.482 59 H N -1.542 117.470 119.070 -0.097 0.000 2.549 59 H HA 0.359 4.914 4.556 -0.002 0.000 0.253 59 H C -0.732 174.569 175.328 -0.045 0.000 1.170 59 H CA -0.333 55.677 56.048 -0.063 0.000 0.943 59 H CB 0.536 30.265 29.762 -0.055 0.000 1.849 59 H HN 0.114 nan 8.280 nan 0.000 0.603 60 V N 1.981 121.909 119.914 0.022 0.000 2.465 60 V HA 0.075 4.194 4.120 -0.001 0.000 0.279 60 V C 1.102 177.211 176.094 0.025 0.000 1.045 60 V CA -0.094 62.234 62.300 0.046 0.000 0.938 60 V CB 1.489 33.373 31.823 0.101 0.000 0.986 60 V HN 0.486 nan 8.190 nan 0.000 0.467 61 L N 2.240 123.473 121.223 0.016 0.000 2.253 61 L HA 0.361 4.700 4.340 -0.001 0.000 0.205 61 L C 0.436 177.325 176.870 0.032 0.000 1.078 61 L CA 0.714 55.557 54.840 0.005 0.000 0.805 61 L CB 0.178 42.221 42.059 -0.026 0.000 0.963 61 L HN 0.642 nan 8.230 nan 0.000 0.459 62 D N -0.595 119.833 120.400 0.045 0.000 2.859 62 D HA 0.628 5.267 4.640 -0.001 0.000 0.223 62 D C -1.445 174.911 176.300 0.093 0.000 1.218 62 D CA -0.189 53.845 54.000 0.057 0.000 0.850 62 D CB 2.242 43.056 40.800 0.024 0.000 1.656 62 D HN 0.060 nan 8.370 nan 0.000 0.484 63 A N 2.353 125.227 122.820 0.089 0.000 2.402 63 A HA 0.597 4.916 4.320 -0.001 0.000 0.291 63 A C -1.405 176.134 177.584 -0.076 0.000 1.051 63 A CA -0.612 51.469 52.037 0.073 0.000 0.716 63 A CB 1.287 20.436 19.000 0.248 0.000 1.223 63 A HN 0.351 nan 8.150 nan 0.000 0.425 64 V N 3.719 123.560 119.914 -0.122 0.000 2.394 64 V HA 0.444 4.563 4.120 -0.001 0.000 0.282 64 V C -0.243 175.601 176.094 -0.416 0.000 1.031 64 V CA -0.148 61.972 62.300 -0.301 0.000 0.881 64 V CB 1.200 32.825 31.823 -0.330 0.000 0.982 64 V HN 0.719 nan 8.190 nan 0.000 0.451 65 I N 5.505 125.786 120.570 -0.482 0.000 2.382 65 I HA 0.412 4.581 4.170 -0.001 0.000 0.286 65 I C -1.077 174.809 176.117 -0.386 0.000 1.002 65 I CA -0.487 60.588 61.300 -0.374 0.000 1.135 65 I CB 1.183 38.979 38.000 -0.340 0.000 1.288 65 I HN 0.497 nan 8.210 nan 0.000 0.448 66 Y N 6.490 126.764 120.300 -0.042 0.000 2.326 66 Y HA 0.565 5.114 4.550 -0.001 0.000 0.337 66 Y C -0.102 175.795 175.900 -0.004 0.000 1.023 66 Y CA -0.611 57.479 58.100 -0.017 0.000 1.143 66 Y CB 1.044 39.500 38.460 -0.006 0.000 1.183 66 Y HN 0.332 nan 8.280 nan 0.000 0.485 67 L N 3.854 125.165 121.223 0.146 0.000 2.341 67 L HA 0.482 4.821 4.340 -0.001 0.000 0.278 67 L C 1.426 178.359 176.870 0.105 0.000 1.005 67 L CA -0.813 54.090 54.840 0.106 0.000 0.818 67 L CB 2.050 44.159 42.059 0.083 0.000 1.259 67 L HN 0.713 nan 8.230 nan 0.000 0.418 68 R N 1.060 121.619 120.500 0.099 0.000 2.091 68 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 68 R C 0.271 176.607 176.300 0.060 0.000 1.136 68 R CA 1.594 57.743 56.100 0.081 0.000 0.959 68 R CB 0.251 30.602 30.300 0.085 0.000 0.856 68 R HN 0.722 nan 8.270 nan 0.000 0.437 72 D N -0.064 120.389 120.400 0.088 0.000 2.363 72 D HA 0.185 4.824 4.640 -0.001 0.000 0.214 72 D C 1.358 177.721 176.300 0.105 0.000 1.093 72 D CA -0.491 53.557 54.000 0.081 0.000 0.837 72 D CB 0.403 41.242 40.800 0.064 0.000 0.948 72 D HN 0.290 nan 8.370 nan 0.000 0.507 73 Y N 2.277 122.572 120.300 -0.009 0.000 2.097 73 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 73 Y C 2.249 178.142 175.900 -0.012 0.000 1.152 73 Y CA 2.030 60.116 58.100 -0.023 0.000 1.136 73 Y CB -0.329 38.114 38.460 -0.027 0.000 0.975 73 Y HN 0.004 nan 8.280 nan 0.000 0.498 74 A N 0.093 122.913 122.820 0.001 0.000 1.902 74 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 74 A C 1.569 179.115 177.584 -0.063 0.000 1.181 74 A CA 1.036 53.027 52.037 -0.077 0.000 0.623 74 A CB -0.862 18.146 19.000 0.014 0.000 0.818 74 A HN 0.598 nan 8.150 nan 0.000 0.443 78 G N 1.278 110.087 108.800 0.014 0.000 2.440 78 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 78 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 78 G C 1.379 176.321 174.900 0.070 0.000 1.154 78 G CA 1.695 46.817 45.100 0.037 0.000 0.767 78 G HN 0.178 nan 8.290 nan 0.000 0.552 79 V N -0.098 119.866 119.914 0.084 0.000 2.446 79 V HA -0.039 4.080 4.120 -0.001 0.000 0.244 79 V C 2.263 178.458 176.094 0.168 0.000 1.039 79 V CA 1.247 63.604 62.300 0.094 0.000 1.045 79 V CB -0.614 31.241 31.823 0.053 0.000 0.681 79 V HN 0.642 nan 8.190 nan 0.000 0.459 80 W N 1.865 123.173 121.300 0.014 0.000 2.333 80 W HA -0.218 4.442 4.660 -0.001 0.000 0.316 80 W C 1.968 178.579 176.519 0.153 0.000 1.215 80 W CA 2.261 59.656 57.345 0.084 0.000 1.278 80 W CB -0.388 29.080 29.460 0.013 0.000 1.154 80 W HN 0.343 nan 8.180 nan 0.000 0.486 81 D N 0.607 121.155 120.400 0.246 0.000 2.182 81 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 81 D C 2.245 178.551 176.300 0.010 0.000 0.986 81 D CA 2.043 56.107 54.000 0.107 0.000 0.847 81 D CB -0.772 40.101 40.800 0.121 0.000 0.942 81 D HN 0.202 nan 8.370 nan 0.000 0.467 82 A N -0.758 122.089 122.820 0.045 0.000 2.119 82 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 82 A C 1.948 179.548 177.584 0.028 0.000 1.152 82 A CA 0.541 52.594 52.037 0.027 0.000 0.708 82 A CB -0.692 18.335 19.000 0.045 0.000 0.805 82 A HN 0.381 nan 8.150 nan 0.000 0.460 83 W N 1.118 122.301 121.300 -0.195 0.000 2.574 83 W HA 0.146 4.806 4.660 -0.001 0.000 0.282 83 W C 0.739 177.063 176.519 -0.324 0.000 1.197 83 W CA 1.128 58.328 57.345 -0.243 0.000 1.376 83 W CB -0.281 29.024 29.460 -0.258 0.000 1.091 83 W HN 0.121 nan 8.180 nan 0.000 0.569 84 V N 1.912 121.525 119.914 -0.503 0.000 2.901 84 V HA 0.402 4.521 4.120 -0.001 0.000 0.307 84 V C 0.363 176.144 176.094 -0.521 0.000 1.084 84 V CA -0.723 61.151 62.300 -0.711 0.000 1.184 84 V CB -0.379 31.111 31.823 -0.555 0.000 0.941 84 V HN 0.305 nan 8.190 nan 0.000 0.493 85 A N 4.125 126.637 122.820 -0.513 0.000 2.404 85 A HA 0.683 5.002 4.320 -0.001 0.000 0.273 85 A C 0.845 178.291 177.584 -0.229 0.000 1.144 85 A CA 0.044 51.877 52.037 -0.341 0.000 0.806 85 A CB -0.369 18.439 19.000 -0.321 0.000 1.080 85 A HN 2.168 nan 8.150 nan 0.000 0.509 86 A N 2.374 125.090 122.820 -0.173 0.000 2.546 86 A HA 0.455 4.774 4.320 -0.001 0.000 0.243 86 A C 1.671 179.193 177.584 -0.104 0.000 1.063 86 A CA 0.795 52.761 52.037 -0.118 0.000 0.757 86 A CB -0.681 18.264 19.000 -0.092 0.000 0.991 86 A HN 2.710 nan 8.150 nan 0.000 0.503 87 G N 2.226 110.978 108.800 -0.081 0.000 2.184 87 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.264 87 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.264 87 G C 0.556 175.405 174.900 -0.085 0.000 0.975 87 G CA 0.783 45.842 45.100 -0.070 0.000 0.642 87 G HN 0.931 nan 8.290 nan 0.000 0.536 88 R N 0.792 121.225 120.500 -0.112 0.000 2.688 88 R HA 0.260 4.599 4.340 -0.001 0.000 0.396 88 R C 0.478 176.701 176.300 -0.129 0.000 1.081 88 R CA 0.390 56.409 56.100 -0.135 0.000 1.093 88 R CB 0.498 30.687 30.300 -0.186 0.000 1.338 88 R HN 0.450 nan 8.270 nan 0.000 0.613 89 T N -0.517 113.992 114.554 -0.075 0.000 2.897 89 T HA 0.398 4.747 4.350 -0.001 0.000 0.294 89 T C -1.522 173.204 174.700 0.044 0.000 1.004 89 T CA -1.275 60.814 62.100 -0.018 0.000 1.106 89 T CB 1.303 70.198 68.868 0.045 0.000 0.949 89 T HN -0.013 nan 8.240 nan 0.000 0.520 90 P HA 0.462 nan 4.420 nan 0.000 0.279 90 P C -0.518 176.864 177.300 0.136 0.000 1.276 90 P CA -0.785 62.393 63.100 0.130 0.000 0.801 90 P CB 0.367 32.191 31.700 0.207 0.000 1.127 91 A N 1.196 124.068 122.820 0.087 0.000 2.477 91 A HA 0.328 4.647 4.320 -0.001 0.000 0.246 91 A C 0.427 178.051 177.584 0.067 0.000 1.078 91 A CA 0.123 52.197 52.037 0.062 0.000 0.770 91 A CB -0.345 18.676 19.000 0.036 0.000 1.011 91 A HN 0.585 nan 8.150 nan 0.000 0.494 92 R N 0.879 121.395 120.500 0.028 0.000 2.725 92 R HA 0.660 4.999 4.340 -0.001 0.000 0.277 92 R C -1.204 175.048 176.300 -0.079 0.000 0.987 92 R CA -0.260 55.815 56.100 -0.042 0.000 0.901 92 R CB 2.100 32.352 30.300 -0.080 0.000 1.207 92 R HN 1.024 nan 8.270 nan 0.000 0.463 93 A N 1.981 124.719 122.820 -0.136 0.000 2.449 93 A HA 0.591 4.910 4.320 -0.001 0.000 0.302 93 A C -1.619 175.842 177.584 -0.205 0.000 1.048 93 A CA -0.625 51.329 52.037 -0.138 0.000 0.708 93 A CB 1.648 20.577 19.000 -0.117 0.000 1.274 93 A HN 0.766 nan 8.150 nan 0.000 0.410 94 C N 3.017 122.228 119.300 -0.148 0.000 2.397 94 C HA 0.839 5.298 4.460 -0.001 0.000 0.325 94 C C -0.473 174.450 174.990 -0.112 0.000 1.201 94 C CA 0.129 59.066 59.018 -0.135 0.000 1.377 94 C CB -0.164 27.587 27.740 0.019 0.000 2.038 94 C HN 1.604 nan 8.230 nan 0.000 0.457 95 V N 2.762 122.606 119.914 -0.116 0.000 3.160 95 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 95 V C -0.779 175.331 176.094 0.027 0.000 1.181 95 V CA -0.629 61.644 62.300 -0.046 0.000 1.047 95 V CB 1.804 33.620 31.823 -0.011 0.000 1.068 95 V HN 0.906 nan 8.190 nan 0.000 0.441 96 E N 0.971 121.194 120.200 0.037 0.000 2.134 96 E HA 0.727 5.076 4.350 -0.001 0.000 0.278 96 E C -0.589 176.064 176.600 0.089 0.000 0.959 96 E CA -0.407 56.029 56.400 0.060 0.000 0.783 96 E CB 1.387 31.100 29.700 0.021 0.000 1.095 96 E HN 1.303 nan 8.360 nan 0.000 0.399 97 A N 5.060 127.950 122.820 0.117 0.000 2.488 97 A HA 0.429 4.748 4.320 -0.001 0.000 0.295 97 A C -0.744 176.872 177.584 0.054 0.000 1.045 97 A CA -0.758 51.325 52.037 0.078 0.000 0.703 97 A CB 1.189 20.238 19.000 0.082 0.000 1.271 97 A HN 0.708 nan 8.150 nan 0.000 0.400 98 R N 0.984 121.498 120.500 0.024 0.000 2.643 98 R HA 0.462 4.801 4.340 -0.001 0.000 0.270 98 R C -0.401 175.910 176.300 0.020 0.000 1.061 98 R CA 0.140 56.255 56.100 0.025 0.000 1.107 98 R CB 0.356 30.659 30.300 0.005 0.000 0.999 98 R HN 0.665 nan 8.270 nan 0.000 0.460 99 L N 0.728 121.991 121.223 0.065 0.000 2.421 99 L HA 0.398 4.737 4.340 -0.001 0.000 0.267 99 L C 1.425 178.335 176.870 0.066 0.000 1.036 99 L CA -0.617 54.296 54.840 0.122 0.000 0.829 99 L CB 0.829 43.068 42.059 0.299 0.000 1.437 99 L HN 0.681 nan 8.230 nan 0.000 0.488 100 A N -0.322 122.568 122.820 0.118 0.000 2.019 100 A HA 0.011 4.331 4.320 -0.001 0.000 0.219 100 A C 0.905 178.248 177.584 -0.401 0.000 1.164 100 A CA 1.116 53.096 52.037 -0.096 0.000 0.644 100 A CB -0.271 18.749 19.000 0.032 0.000 0.805 100 A HN 0.552 nan 8.150 nan 0.000 0.449 101 R N -1.593 118.455 120.500 -0.754 0.000 2.711 101 R HA 0.381 4.720 4.340 -0.001 0.000 0.284 101 R C -2.443 173.602 176.300 -0.425 0.000 0.968 101 R CA -2.246 53.372 56.100 -0.803 0.000 0.924 101 R CB 0.438 29.832 30.300 -1.509 0.000 1.162 101 R HN -0.037 nan 8.270 nan 0.000 0.465 102 P HA -0.081 nan 4.420 nan 0.000 0.220 102 P C 0.155 177.419 177.300 -0.060 0.000 1.148 102 P CA 1.111 64.140 63.100 -0.119 0.000 0.803 102 P CB 0.405 32.046 31.700 -0.097 0.000 0.782 103 E N -2.227 117.914 120.200 -0.098 0.000 2.481 103 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 103 E C 0.041 176.762 176.600 0.202 0.000 1.047 103 E CA 0.230 56.647 56.400 0.028 0.000 0.867 103 E CB -0.532 29.182 29.700 0.024 0.000 0.858 103 E HN 0.270 nan 8.360 nan 0.000 0.513 104 W N 1.711 123.014 121.300 0.005 0.000 2.388 104 W HA 0.249 4.908 4.660 -0.001 0.000 0.308 104 W C 0.951 177.476 176.519 0.011 0.000 1.263 104 W CA -0.915 56.434 57.345 0.007 0.000 1.286 104 W CB 0.253 29.714 29.460 0.001 0.000 1.294 104 W HN 0.053 nan 8.180 nan 0.000 0.493 105 R N 1.728 122.355 120.500 0.213 0.000 2.265 105 R HA 0.209 4.549 4.340 -0.001 0.000 0.194 105 R C -0.176 176.184 176.300 0.101 0.000 0.931 105 R CA 0.103 56.280 56.100 0.129 0.000 1.032 105 R CB 0.878 31.232 30.300 0.090 0.000 0.980 105 R HN 0.190 nan 8.270 nan 0.000 0.497 106 V N 0.746 120.707 119.914 0.079 0.000 2.969 106 V HA 0.330 4.449 4.120 -0.001 0.000 0.304 106 V C -1.979 174.115 176.094 -0.000 0.000 1.192 106 V CA -0.733 61.592 62.300 0.041 0.000 0.962 106 V CB 2.495 34.321 31.823 0.006 0.000 1.045 106 V HN 0.165 nan 8.190 nan 0.000 0.428 107 E N 5.355 125.585 120.200 0.051 0.000 2.290 107 E HA 0.653 5.002 4.350 -0.001 0.000 0.274 107 E C -1.844 174.817 176.600 0.101 0.000 0.889 107 E CA -0.684 55.739 56.400 0.038 0.000 0.760 107 E CB 2.103 31.844 29.700 0.068 0.000 1.206 107 E HN 0.730 nan 8.360 nan 0.000 0.419 108 I N 3.880 124.469 120.570 0.032 0.000 2.466 108 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 108 I C -0.481 175.665 176.117 0.050 0.000 1.026 108 I CA -0.855 60.454 61.300 0.015 0.000 1.078 108 I CB 1.914 39.907 38.000 -0.012 0.000 1.249 108 I HN 0.302 nan 8.210 nan 0.000 0.429 109 K N 7.194 127.633 120.400 0.065 0.000 2.307 109 K HA 0.550 4.869 4.320 -0.001 0.000 0.263 109 K C -1.267 175.382 176.600 0.082 0.000 0.973 109 K CA -0.572 55.772 56.287 0.095 0.000 0.846 109 K CB 1.303 33.905 32.500 0.170 0.000 1.100 109 K HN 0.469 nan 8.250 nan 0.000 0.438 110 I N 3.259 123.883 120.570 0.090 0.000 2.441 110 I HA 0.267 4.436 4.170 -0.001 0.000 0.295 110 I C -0.106 176.039 176.117 0.046 0.000 0.994 110 I CA -0.534 60.821 61.300 0.091 0.000 1.144 110 I CB 1.949 40.021 38.000 0.119 0.000 1.314 110 I HN 0.578 nan 8.210 nan 0.000 0.445 111 T N 5.231 119.781 114.554 -0.007 0.000 2.824 111 T HA 0.813 5.162 4.350 -0.001 0.000 0.282 111 T C -0.139 174.489 174.700 -0.120 0.000 0.993 111 T CA -0.499 61.500 62.100 -0.168 0.000 0.967 111 T CB 2.112 70.843 68.868 -0.227 0.000 0.960 111 T HN 0.774 nan 8.240 nan 0.000 0.441 112 A N 2.172 124.895 122.820 -0.162 0.000 2.552 112 A HA 0.950 5.269 4.320 -0.001 0.000 0.288 112 A C -1.301 176.229 177.584 -0.089 0.000 1.193 112 A CA -0.765 51.230 52.037 -0.070 0.000 0.713 112 A CB 1.567 20.564 19.000 -0.005 0.000 1.305 112 A HN 0.695 nan 8.150 nan 0.000 0.424 113 V N 0.247 120.151 119.914 -0.016 0.000 2.823 113 V HA 0.469 4.588 4.120 -0.001 0.000 0.312 113 V C -0.272 175.817 176.094 -0.009 0.000 1.072 113 V CA -0.840 61.455 62.300 -0.008 0.000 0.937 113 V CB 1.840 33.677 31.823 0.023 0.000 1.013 113 V HN 0.899 nan 8.190 nan 0.000 0.430 114 K N 4.109 124.493 120.400 -0.027 0.000 2.436 114 K HA 0.264 4.583 4.320 -0.001 0.000 0.275 114 K C 0.115 176.652 176.600 -0.104 0.000 0.999 114 K CA -0.053 56.198 56.287 -0.061 0.000 0.980 114 K CB 0.416 32.902 32.500 -0.023 0.000 0.919 114 K HN 0.589 nan 8.250 nan 0.000 0.484 115 R N 2.036 122.403 120.500 -0.222 0.000 2.643 115 R HA 0.021 4.361 4.340 -0.001 0.000 0.270 115 R C -0.002 176.235 176.300 -0.104 0.000 1.061 115 R CA -0.272 55.667 56.100 -0.268 0.000 1.107 115 R CB 0.423 30.495 30.300 -0.379 0.000 0.999 115 R HN 0.570 nan 8.270 nan 0.000 0.460 116 D N 0.000 120.368 120.400 -0.053 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 116 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 116 D CB 0.000 40.802 40.800 0.003 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683