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 1dj8_1_A DATA FIRST_RESID 9 DATA SEQUENCE NKKPVNSWTc EDFLAVDESF QPTAVGFAEA LNNKDKPEDA VLDVQGIATV DATA SEQUENCE TPAIVQAcTQ DKQANFKDKV KGEWDKIKK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.509 175.510 -0.002 0.000 1.280 9 N CA 0.000 52.982 53.050 -0.114 0.000 0.885 9 N CB 0.000 38.346 38.487 -0.235 0.000 1.341 10 K N 0.713 121.137 120.400 0.040 0.000 2.437 10 K HA 0.225 4.547 4.320 0.004 0.000 0.205 10 K C -0.353 176.326 176.600 0.132 0.000 1.026 10 K CA -0.150 56.186 56.287 0.082 0.000 1.153 10 K CB 0.372 32.894 32.500 0.037 0.000 0.863 10 K HN 0.293 nan 8.250 nan 0.000 0.502 11 K N 2.902 123.416 120.400 0.191 0.000 2.414 11 K HA 0.071 4.393 4.320 0.004 0.000 0.272 11 K C -2.191 174.576 176.600 0.278 0.000 0.993 11 K CA -1.363 55.061 56.287 0.229 0.000 0.964 11 K CB -0.019 32.644 32.500 0.273 0.000 0.925 11 K HN -0.008 nan 8.250 nan 0.000 0.487 12 P HA -0.088 nan 4.420 nan 0.000 0.268 12 P C 0.771 178.043 177.300 -0.047 0.000 1.205 12 P CA -0.059 63.070 63.100 0.048 0.000 0.771 12 P CB 1.067 32.792 31.700 0.043 0.000 0.858 13 V N 2.936 122.654 119.914 -0.327 0.000 2.392 13 V HA -0.255 3.868 4.120 0.004 0.000 0.249 13 V C 1.804 177.717 176.094 -0.301 0.000 1.059 13 V CA 2.113 63.924 62.300 -0.816 0.000 1.051 13 V CB -1.132 30.243 31.823 -0.748 0.000 0.658 13 V HN 0.457 nan 8.190 nan 0.000 0.455 14 N N 0.135 118.781 118.700 -0.091 0.000 2.520 14 N HA -0.053 4.690 4.740 0.004 0.000 0.185 14 N C 1.695 177.248 175.510 0.072 0.000 1.068 14 N CA 1.391 54.438 53.050 -0.005 0.000 0.911 14 N CB -0.105 38.375 38.487 -0.012 0.000 0.961 14 N HN 0.487 nan 8.380 nan 0.000 0.446 15 S N -0.820 114.952 115.700 0.120 0.000 2.535 15 S HA 0.091 4.564 4.470 0.004 0.000 0.214 15 S C -0.127 174.668 174.600 0.324 0.000 0.980 15 S CA -0.473 57.838 58.200 0.186 0.000 0.907 15 S CB 0.244 63.542 63.200 0.163 0.000 0.790 15 S HN 0.315 nan 8.310 nan 0.000 0.510 16 W N 3.856 125.227 121.300 0.118 0.000 2.193 16 W HA 0.254 4.916 4.660 0.004 0.000 0.338 16 W C 1.108 177.729 176.519 0.170 0.000 1.310 16 W CA -0.940 56.481 57.345 0.126 0.000 1.243 16 W CB -0.437 29.105 29.460 0.137 0.000 1.165 16 W HN 0.033 nan 8.180 nan 0.000 0.566 17 T N -1.004 113.743 114.554 0.321 0.000 2.912 17 T HA 0.203 4.556 4.350 0.004 0.000 0.280 17 T C 0.956 175.828 174.700 0.287 0.000 0.989 17 T CA -0.824 61.426 62.100 0.250 0.000 0.995 17 T CB 1.246 70.196 68.868 0.135 0.000 1.077 17 T HN 0.489 nan 8.240 nan 0.000 0.531 18 c N 0.320 119.090 118.600 0.284 0.000 2.403 18 c HA -0.070 4.502 4.570 0.004 0.000 0.279 18 c C 2.725 176.943 174.090 0.212 0.000 1.269 18 c CA 1.366 57.891 56.329 0.326 0.000 1.774 18 c CB -1.409 41.259 42.510 0.263 0.000 1.993 18 c HN 1.122 nan 8.230 nan 0.000 0.496 19 E N 0.507 120.771 120.200 0.107 0.000 2.051 19 E HA -0.221 4.131 4.350 0.004 0.000 0.192 19 E C 1.581 178.138 176.600 -0.072 0.000 0.991 19 E CA 1.482 57.891 56.400 0.016 0.000 0.799 19 E CB -0.140 29.560 29.700 -0.000 0.000 0.748 19 E HN 0.585 nan 8.360 nan 0.000 0.449 20 D N 0.009 120.340 120.400 -0.115 0.000 2.149 20 D HA -0.175 4.468 4.640 0.004 0.000 0.198 20 D C 1.716 177.761 176.300 -0.424 0.000 0.990 20 D CA 0.792 54.577 54.000 -0.360 0.000 0.839 20 D CB -0.354 40.101 40.800 -0.575 0.000 0.948 20 D HN 0.233 nan 8.370 nan 0.000 0.460 21 F N 1.615 121.329 119.950 -0.392 0.000 2.186 21 F HA -0.073 4.456 4.527 0.004 0.000 0.299 21 F C 2.052 177.714 175.800 -0.230 0.000 1.090 21 F CA 0.904 58.654 58.000 -0.418 0.000 1.307 21 F CB -0.431 38.214 39.000 -0.592 0.000 1.019 21 F HN -0.137 nan 8.300 nan 0.000 0.489 22 L N -0.048 120.966 121.223 -0.348 0.000 2.362 22 L HA -0.067 4.275 4.340 0.004 0.000 0.219 22 L C 2.449 179.130 176.870 -0.315 0.000 1.134 22 L CA 0.809 55.414 54.840 -0.392 0.000 0.807 22 L CB -1.013 40.945 42.059 -0.168 0.000 0.927 22 L HN 0.253 nan 8.230 nan 0.000 0.447 23 A N -0.603 122.044 122.820 -0.290 0.000 2.208 23 A HA 0.144 4.467 4.320 0.004 0.000 0.209 23 A C 0.971 178.414 177.584 -0.235 0.000 1.161 23 A CA 0.042 51.934 52.037 -0.241 0.000 0.782 23 A CB -0.127 18.726 19.000 -0.245 0.000 0.816 23 A HN 0.102 nan 8.150 nan 0.000 0.477 24 V N 1.295 121.047 119.914 -0.270 0.000 2.649 24 V HA 0.086 4.208 4.120 0.004 0.000 0.292 24 V C 0.235 176.273 176.094 -0.094 0.000 1.055 24 V CA -0.601 61.606 62.300 -0.156 0.000 1.023 24 V CB 1.151 32.935 31.823 -0.066 0.000 0.992 24 V HN 0.559 nan 8.190 nan 0.000 0.480 25 D N 3.034 123.436 120.400 0.003 0.000 2.506 25 D HA -0.042 4.601 4.640 0.004 0.000 0.234 25 D C 1.077 177.405 176.300 0.048 0.000 1.143 25 D CA 0.160 54.188 54.000 0.047 0.000 0.871 25 D CB 0.948 41.838 40.800 0.150 0.000 1.190 25 D HN 0.643 nan 8.370 nan 0.000 0.459 26 E N 1.304 121.499 120.200 -0.010 0.000 2.065 26 E HA -0.273 4.080 4.350 0.004 0.000 0.201 26 E C 2.051 178.630 176.600 -0.035 0.000 1.016 26 E CA 1.956 58.335 56.400 -0.035 0.000 0.818 26 E CB -0.650 29.026 29.700 -0.039 0.000 0.749 26 E HN 0.552 nan 8.360 nan 0.000 0.453 27 S N -0.182 115.470 115.700 -0.080 0.000 2.440 27 S HA -0.130 4.342 4.470 0.004 0.000 0.238 27 S C 1.520 175.874 174.600 -0.409 0.000 1.010 27 S CA 0.881 58.932 58.200 -0.248 0.000 0.972 27 S CB -0.467 62.525 63.200 -0.348 0.000 0.774 27 S HN 0.241 nan 8.310 nan 0.000 0.501 28 F N 1.734 121.709 119.950 0.042 0.000 2.693 28 F HA 0.363 4.892 4.527 0.004 0.000 0.303 28 F C 2.335 178.218 175.800 0.137 0.000 1.097 28 F CA -0.521 57.526 58.000 0.078 0.000 1.330 28 F CB -0.095 38.944 39.000 0.064 0.000 1.067 28 F HN 0.168 nan 8.300 nan 0.000 0.565 29 Q N 1.141 121.074 119.800 0.221 0.000 2.079 29 Q HA -0.118 4.225 4.340 0.004 0.000 0.200 29 Q C -0.428 175.829 176.000 0.428 0.000 0.974 29 Q CA 1.345 57.360 55.803 0.353 0.000 0.840 29 Q CB -1.253 27.590 28.738 0.174 0.000 0.898 29 Q HN 0.276 nan 8.270 nan 0.000 0.430 30 P HA -0.131 nan 4.420 nan 0.000 0.220 30 P C 0.911 178.360 177.300 0.249 0.000 1.148 30 P CA 1.344 64.587 63.100 0.238 0.000 0.803 30 P CB 0.013 31.800 31.700 0.145 0.000 0.782 31 T N 0.196 114.915 114.554 0.275 0.000 2.777 31 T HA -0.026 4.327 4.350 0.004 0.000 0.266 31 T C 2.094 176.980 174.700 0.310 0.000 1.040 31 T CA 1.581 63.858 62.100 0.294 0.000 1.141 31 T CB -0.705 68.398 68.868 0.392 0.000 0.868 31 T HN 0.080 nan 8.240 nan 0.000 0.444 32 A N 0.885 123.921 122.820 0.361 0.000 1.933 32 A HA -0.031 4.292 4.320 0.004 0.000 0.218 32 A C 2.551 180.377 177.584 0.403 0.000 1.175 32 A CA 1.214 53.466 52.037 0.357 0.000 0.628 32 A CB -0.926 18.365 19.000 0.485 0.000 0.814 32 A HN 0.352 nan 8.150 nan 0.000 0.444 33 V N -0.191 119.945 119.914 0.370 0.000 2.307 33 V HA -0.148 3.975 4.120 0.004 0.000 0.245 33 V C 2.852 178.989 176.094 0.073 0.000 1.045 33 V CA 1.936 64.354 62.300 0.196 0.000 1.024 33 V CB -1.430 30.504 31.823 0.185 0.000 0.651 33 V HN 0.595 nan 8.190 nan 0.000 0.449 34 G N -1.063 107.806 108.800 0.116 0.000 2.442 34 G HA2 -0.326 3.637 3.960 0.004 0.000 0.219 34 G HA3 -0.326 3.637 3.960 0.004 0.000 0.219 34 G C 1.595 176.492 174.900 -0.006 0.000 1.141 34 G CA 1.074 46.191 45.100 0.027 0.000 0.763 34 G HN 0.472 nan 8.290 nan 0.000 0.554 35 F N 2.105 122.030 119.950 -0.041 0.000 2.084 35 F HA 0.082 4.610 4.527 0.002 0.000 0.296 35 F C 2.885 178.599 175.800 -0.144 0.000 1.111 35 F CA 1.569 59.523 58.000 -0.077 0.000 1.224 35 F CB -0.177 38.791 39.000 -0.053 0.000 0.991 35 F HN 0.227 nan 8.300 nan 0.000 0.471 36 A N -0.199 122.684 122.820 0.105 0.000 1.902 36 A HA -0.227 4.096 4.320 0.004 0.000 0.217 36 A C 2.248 179.670 177.584 -0.270 0.000 1.181 36 A CA 1.821 53.800 52.037 -0.097 0.000 0.623 36 A CB -0.940 17.904 19.000 -0.260 0.000 0.818 36 A HN 0.462 nan 8.150 nan 0.000 0.443 37 E N 0.287 120.292 120.200 -0.326 0.000 2.051 37 E HA -0.156 4.197 4.350 0.004 0.000 0.192 37 E C 2.231 178.551 176.600 -0.466 0.000 0.991 37 E CA 1.439 57.545 56.400 -0.489 0.000 0.799 37 E CB -0.376 28.901 29.700 -0.705 0.000 0.748 37 E HN 0.470 nan 8.360 nan 0.000 0.449 38 A N 0.947 123.524 122.820 -0.405 0.000 1.930 38 A HA -0.124 4.198 4.320 0.004 0.000 0.217 38 A C 2.246 179.620 177.584 -0.349 0.000 1.175 38 A CA 1.196 53.016 52.037 -0.361 0.000 0.627 38 A CB -0.572 18.229 19.000 -0.332 0.000 0.815 38 A HN 0.320 nan 8.150 nan 0.000 0.443 39 L N -0.053 120.924 121.223 -0.409 0.000 2.141 39 L HA -0.068 4.274 4.340 0.004 0.000 0.209 39 L C 1.214 177.941 176.870 -0.238 0.000 1.094 39 L CA 1.970 56.595 54.840 -0.359 0.000 0.763 39 L CB -0.320 41.509 42.059 -0.383 0.000 0.908 39 L HN 0.358 nan 8.230 nan 0.000 0.437 40 N N -1.102 117.457 118.700 -0.234 0.000 2.205 40 N HA -0.028 4.715 4.740 0.004 0.000 0.201 40 N C 1.147 176.551 175.510 -0.177 0.000 1.128 40 N CA 0.192 53.133 53.050 -0.183 0.000 0.867 40 N CB -0.194 38.189 38.487 -0.174 0.000 0.996 40 N HN 0.425 nan 8.380 nan 0.000 0.503 41 N N 2.428 120.998 118.700 -0.218 0.000 2.166 41 N HA -0.149 4.593 4.740 0.004 0.000 0.186 41 N C -0.354 175.080 175.510 -0.127 0.000 1.019 41 N CA 0.868 53.798 53.050 -0.199 0.000 0.856 41 N CB 0.066 38.402 38.487 -0.251 0.000 0.993 41 N HN -0.135 nan 8.380 nan 0.000 0.426 42 K N 2.285 122.611 120.400 -0.123 0.000 4.789 42 K HA -0.182 4.140 4.320 0.004 0.000 0.290 42 K C -0.921 175.640 176.600 -0.064 0.000 0.798 42 K CA 0.816 57.049 56.287 -0.090 0.000 0.860 42 K CB -1.423 31.029 32.500 -0.080 0.000 1.852 42 K HN 0.436 nan 8.250 nan 0.000 0.413 43 D N 0.840 121.203 120.400 -0.062 0.000 2.493 43 D HA 0.270 4.912 4.640 0.004 0.000 0.239 43 D C 0.006 176.277 176.300 -0.047 0.000 1.049 43 D CA -0.771 53.204 54.000 -0.042 0.000 1.008 43 D CB 1.151 41.932 40.800 -0.032 0.000 1.398 43 D HN -0.121 nan 8.370 nan 0.000 0.513 44 K N 1.947 122.325 120.400 -0.036 0.000 2.472 44 K HA 0.071 4.393 4.320 0.004 0.000 0.280 44 K C -1.604 174.969 176.600 -0.045 0.000 1.028 44 K CA -0.974 55.291 56.287 -0.037 0.000 1.045 44 K CB 0.287 32.771 32.500 -0.027 0.000 0.902 44 K HN 0.236 nan 8.250 nan 0.000 0.478 45 P HA -0.140 nan 4.420 nan 0.000 0.222 45 P C 0.101 177.373 177.300 -0.046 0.000 1.147 45 P CA 1.149 64.212 63.100 -0.061 0.000 0.790 45 P CB 0.443 32.103 31.700 -0.067 0.000 0.780 46 E N 0.096 120.275 120.200 -0.035 0.000 2.347 46 E HA -0.087 4.266 4.350 0.004 0.000 0.196 46 E C 1.234 177.821 176.600 -0.021 0.000 1.008 46 E CA 0.875 57.259 56.400 -0.026 0.000 0.852 46 E CB -0.563 29.124 29.700 -0.021 0.000 0.783 46 E HN 0.351 nan 8.360 nan 0.000 0.505 47 D N -0.015 120.371 120.400 -0.023 0.000 2.398 47 D HA 0.154 4.796 4.640 0.004 0.000 0.210 47 D C 0.015 176.305 176.300 -0.016 0.000 1.094 47 D CA 0.050 54.041 54.000 -0.015 0.000 0.839 47 D CB 0.290 41.083 40.800 -0.012 0.000 0.963 47 D HN 0.087 nan 8.370 nan 0.000 0.506 48 A N 1.210 124.012 122.820 -0.029 0.000 2.522 48 A HA 0.317 4.639 4.320 0.004 0.000 0.256 48 A C 0.295 177.865 177.584 -0.022 0.000 1.086 48 A CA 0.098 52.113 52.037 -0.037 0.000 0.763 48 A CB 0.371 19.331 19.000 -0.068 0.000 1.024 48 A HN -0.024 nan 8.150 nan 0.000 0.502 49 V N 3.852 123.763 119.914 -0.004 0.000 2.581 49 V HA 0.304 4.427 4.120 0.004 0.000 0.303 49 V C -0.089 176.020 176.094 0.025 0.000 1.041 49 V CA -0.730 61.578 62.300 0.014 0.000 0.907 49 V CB 1.658 33.498 31.823 0.029 0.000 0.994 49 V HN 0.836 nan 8.190 nan 0.000 0.442 50 L N 3.810 125.050 121.223 0.028 0.000 2.369 50 L HA 0.387 4.729 4.340 0.004 0.000 0.279 50 L C 0.078 176.997 176.870 0.083 0.000 1.108 50 L CA 0.481 55.347 54.840 0.043 0.000 0.852 50 L CB 0.416 42.496 42.059 0.035 0.000 1.169 50 L HN 0.664 nan 8.230 nan 0.000 0.452 51 D N 4.273 124.760 120.400 0.144 0.000 2.518 51 D HA 0.092 4.734 4.640 0.004 0.000 0.230 51 D C 1.107 177.514 176.300 0.178 0.000 1.138 51 D CA -0.137 53.973 54.000 0.184 0.000 0.964 51 D CB 0.834 41.829 40.800 0.325 0.000 1.011 51 D HN 0.419 nan 8.370 nan 0.000 0.517 52 V N 3.676 123.656 119.914 0.111 0.000 2.332 52 V HA -0.328 3.795 4.120 0.004 0.000 0.248 52 V C 2.569 178.719 176.094 0.093 0.000 1.055 52 V CA 2.370 64.729 62.300 0.099 0.000 1.038 52 V CB -0.574 31.289 31.823 0.066 0.000 0.651 52 V HN 0.642 nan 8.190 nan 0.000 0.450 53 Q N 0.513 120.351 119.800 0.064 0.000 2.119 53 Q HA -0.089 4.253 4.340 0.004 0.000 0.201 53 Q C 2.275 178.286 176.000 0.018 0.000 0.972 53 Q CA 1.905 57.727 55.803 0.032 0.000 0.847 53 Q CB -0.820 27.922 28.738 0.006 0.000 0.903 53 Q HN 0.526 nan 8.270 nan 0.000 0.433 54 G N 1.861 110.671 108.800 0.016 0.000 2.421 54 G HA2 -0.187 3.775 3.960 0.004 0.000 0.216 54 G HA3 -0.187 3.775 3.960 0.004 0.000 0.216 54 G C 1.489 176.449 174.900 0.099 0.000 1.171 54 G CA 0.897 45.925 45.100 -0.120 0.000 0.775 54 G HN 0.299 nan 8.290 nan 0.000 0.543 55 I N 1.401 122.177 120.570 0.344 0.000 2.226 55 I HA -0.168 4.005 4.170 0.004 0.000 0.245 55 I C 3.265 179.506 176.117 0.206 0.000 1.100 55 I CA 0.974 62.490 61.300 0.360 0.000 1.374 55 I CB -0.143 38.015 38.000 0.264 0.000 1.057 55 I HN 0.247 nan 8.210 nan 0.000 0.413 56 A N 0.195 123.098 122.820 0.137 0.000 1.930 56 A HA -0.179 4.144 4.320 0.004 0.000 0.217 56 A C 2.368 180.001 177.584 0.081 0.000 1.175 56 A CA 2.304 54.400 52.037 0.099 0.000 0.627 56 A CB -0.977 18.063 19.000 0.067 0.000 0.815 56 A HN 0.384 nan 8.150 nan 0.000 0.443 57 T N -0.943 113.642 114.554 0.052 0.000 2.737 57 T HA -0.104 4.249 4.350 0.004 0.000 0.265 57 T C 1.848 176.572 174.700 0.040 0.000 1.038 57 T CA 1.479 63.591 62.100 0.020 0.000 1.144 57 T CB -0.437 68.408 68.868 -0.038 0.000 0.866 57 T HN 0.222 nan 8.240 nan 0.000 0.434 58 V N 1.311 121.264 119.914 0.064 0.000 2.667 58 V HA -0.137 3.986 4.120 0.004 0.000 0.252 58 V C 2.382 178.564 176.094 0.147 0.000 1.065 58 V CA 1.983 64.343 62.300 0.099 0.000 1.083 58 V CB -0.995 30.927 31.823 0.164 0.000 0.692 58 V HN 0.525 nan 8.190 nan 0.000 0.468 59 T N 2.062 116.722 114.554 0.176 0.000 2.635 59 T HA -0.107 4.246 4.350 0.004 0.000 0.267 59 T C -0.101 174.735 174.700 0.226 0.000 1.040 59 T CA 2.177 64.415 62.100 0.230 0.000 1.156 59 T CB -1.401 67.611 68.868 0.239 0.000 0.863 59 T HN 0.605 nan 8.240 nan 0.000 0.430 60 P HA 0.046 nan 4.420 nan 0.000 0.219 60 P C 1.307 178.685 177.300 0.130 0.000 1.150 60 P CA 1.210 64.390 63.100 0.133 0.000 0.814 60 P CB -0.121 31.630 31.700 0.086 0.000 0.787 61 A N -0.276 122.612 122.820 0.115 0.000 2.014 61 A HA -0.064 4.259 4.320 0.004 0.000 0.218 61 A C 2.296 179.957 177.584 0.128 0.000 1.163 61 A CA 0.884 52.979 52.037 0.097 0.000 0.652 61 A CB -1.342 17.698 19.000 0.066 0.000 0.808 61 A HN 0.129 nan 8.150 nan 0.000 0.449 62 I N -0.735 119.940 120.570 0.174 0.000 2.333 62 I HA -0.142 4.031 4.170 0.004 0.000 0.246 62 I C 2.191 178.508 176.117 0.333 0.000 1.106 62 I CA 0.699 62.128 61.300 0.215 0.000 1.411 62 I CB -0.124 37.990 38.000 0.190 0.000 1.082 62 I HN 0.119 nan 8.210 nan 0.000 0.420 63 V N 0.734 120.879 119.914 0.385 0.000 2.490 63 V HA -0.291 3.832 4.120 0.004 0.000 0.250 63 V C 2.401 178.615 176.094 0.200 0.000 1.061 63 V CA 1.921 64.429 62.300 0.346 0.000 1.064 63 V CB -0.660 31.282 31.823 0.199 0.000 0.670 63 V HN 0.457 nan 8.190 nan 0.000 0.461 64 Q N 1.063 120.957 119.800 0.157 0.000 1.990 64 Q HA -0.108 4.234 4.340 0.004 0.000 0.200 64 Q C 2.200 178.265 176.000 0.109 0.000 0.980 64 Q CA 2.412 58.279 55.803 0.107 0.000 0.832 64 Q CB -0.733 28.056 28.738 0.086 0.000 0.897 64 Q HN 0.493 nan 8.270 nan 0.000 0.427 65 A N -0.263 122.628 122.820 0.119 0.000 1.908 65 A HA -0.224 4.098 4.320 0.004 0.000 0.218 65 A C 2.494 180.155 177.584 0.128 0.000 1.181 65 A CA 1.667 53.768 52.037 0.107 0.000 0.627 65 A CB -1.288 17.770 19.000 0.097 0.000 0.818 65 A HN 0.637 nan 8.150 nan 0.000 0.445 66 c N -1.241 117.471 118.600 0.187 0.000 2.435 66 c HA -0.052 4.521 4.570 0.004 0.000 0.279 66 c C 3.034 177.216 174.090 0.154 0.000 1.321 66 c CA 1.549 58.008 56.329 0.217 0.000 1.752 66 c CB -1.404 41.330 42.510 0.374 0.000 1.959 66 c HN 0.665 nan 8.230 nan 0.000 0.500 67 T N 0.245 114.874 114.554 0.126 0.000 2.821 67 T HA -0.181 4.171 4.350 0.004 0.000 0.267 67 T C 1.627 176.366 174.700 0.065 0.000 1.046 67 T CA 1.296 63.443 62.100 0.079 0.000 1.139 67 T CB -0.263 68.642 68.868 0.061 0.000 0.871 67 T HN 0.653 nan 8.240 nan 0.000 0.454 68 Q N 0.310 120.151 119.800 0.069 0.000 2.482 68 Q HA 0.046 4.388 4.340 0.004 0.000 0.209 68 Q C 0.211 176.245 176.000 0.056 0.000 0.961 68 Q CA 0.494 56.330 55.803 0.055 0.000 0.945 68 Q CB 0.412 29.181 28.738 0.052 0.000 1.012 68 Q HN 0.197 nan 8.270 nan 0.000 0.515 69 D N -0.537 119.905 120.400 0.070 0.000 3.118 69 D HA 0.095 4.738 4.640 0.004 0.000 0.286 69 D C 0.043 176.393 176.300 0.083 0.000 1.255 69 D CA -0.055 53.986 54.000 0.068 0.000 0.748 69 D CB 0.181 41.023 40.800 0.070 0.000 1.332 69 D HN -0.105 nan 8.370 nan 0.000 0.575 70 K N -0.318 120.126 120.400 0.074 0.000 2.228 70 K HA -0.176 4.146 4.320 0.004 0.000 0.205 70 K C 1.456 178.104 176.600 0.081 0.000 1.045 70 K CA 1.270 57.604 56.287 0.077 0.000 0.931 70 K CB 0.288 32.818 32.500 0.050 0.000 0.727 70 K HN 0.388 nan 8.250 nan 0.000 0.458 71 Q N -0.161 119.681 119.800 0.070 0.000 2.424 71 Q HA 0.133 4.475 4.340 0.004 0.000 0.204 71 Q C 0.453 176.503 176.000 0.084 0.000 0.933 71 Q CA -0.222 55.622 55.803 0.068 0.000 0.929 71 Q CB 0.437 29.205 28.738 0.050 0.000 1.037 71 Q HN 0.238 nan 8.270 nan 0.000 0.511 72 A N 1.802 124.677 122.820 0.092 0.000 2.455 72 A HA -0.010 4.313 4.320 0.004 0.000 0.244 72 A C 0.069 177.729 177.584 0.127 0.000 1.099 72 A CA -0.184 51.910 52.037 0.094 0.000 0.786 72 A CB 0.002 19.056 19.000 0.089 0.000 1.051 72 A HN 0.314 nan 8.150 nan 0.000 0.508 73 N N -0.384 118.382 118.700 0.109 0.000 2.430 73 N HA 0.196 4.939 4.740 0.004 0.000 0.265 73 N C 0.422 176.026 175.510 0.156 0.000 1.100 73 N CA -0.232 52.898 53.050 0.133 0.000 0.961 73 N CB 0.100 38.633 38.487 0.076 0.000 1.075 73 N HN 0.546 nan 8.380 nan 0.000 0.478 74 F N 5.140 125.151 119.950 0.101 0.000 2.043 74 F HA -0.186 4.343 4.527 0.004 0.000 0.297 74 F C 2.215 178.005 175.800 -0.017 0.000 1.121 74 F CA 1.717 59.758 58.000 0.068 0.000 1.199 74 F CB -0.226 38.881 39.000 0.178 0.000 0.968 74 F HN 0.552 nan 8.300 nan 0.000 0.478 75 K N 0.560 120.758 120.400 -0.337 0.000 2.113 75 K HA -0.229 4.093 4.320 0.004 0.000 0.208 75 K C 1.641 178.059 176.600 -0.304 0.000 1.047 75 K CA 2.149 58.170 56.287 -0.442 0.000 0.928 75 K CB -0.809 31.575 32.500 -0.193 0.000 0.716 75 K HN 0.371 nan 8.250 nan 0.000 0.446 76 D N 0.573 120.878 120.400 -0.159 0.000 2.149 76 D HA -0.098 4.544 4.640 0.004 0.000 0.201 76 D C 1.870 178.112 176.300 -0.097 0.000 0.972 76 D CA 0.707 54.649 54.000 -0.097 0.000 0.835 76 D CB 0.099 40.880 40.800 -0.032 0.000 0.966 76 D HN 0.111 nan 8.370 nan 0.000 0.476 77 K N 0.804 121.143 120.400 -0.101 0.000 2.097 77 K HA -0.049 4.273 4.320 0.004 0.000 0.206 77 K C 2.217 178.749 176.600 -0.113 0.000 1.049 77 K CA 0.232 56.482 56.287 -0.062 0.000 0.933 77 K CB -0.600 31.905 32.500 0.009 0.000 0.717 77 K HN 0.091 nan 8.250 nan 0.000 0.442 78 V N 1.593 121.339 119.914 -0.279 0.000 2.295 78 V HA -0.241 3.882 4.120 0.004 0.000 0.246 78 V C 2.570 178.620 176.094 -0.074 0.000 1.049 78 V CA 1.762 63.911 62.300 -0.251 0.000 1.024 78 V CB -0.376 31.146 31.823 -0.501 0.000 0.648 78 V HN 0.362 nan 8.190 nan 0.000 0.447 79 K N 0.117 120.456 120.400 -0.102 0.000 2.026 79 K HA -0.155 4.168 4.320 0.004 0.000 0.208 79 K C 2.134 178.774 176.600 0.066 0.000 1.048 79 K CA 1.672 57.952 56.287 -0.013 0.000 0.929 79 K CB -0.588 31.879 32.500 -0.054 0.000 0.713 79 K HN 0.509 nan 8.250 nan 0.000 0.439 80 G N 0.723 109.538 108.800 0.024 0.000 2.443 80 G HA2 -0.192 3.771 3.960 0.004 0.000 0.219 80 G HA3 -0.192 3.771 3.960 0.004 0.000 0.219 80 G C 1.248 176.177 174.900 0.049 0.000 1.131 80 G CA 0.390 45.511 45.100 0.034 0.000 0.775 80 G HN 0.290 nan 8.290 nan 0.000 0.547 81 E N -0.344 119.894 120.200 0.064 0.000 2.122 81 E HA -0.038 4.315 4.350 0.004 0.000 0.190 81 E C 1.965 178.612 176.600 0.078 0.000 0.977 81 E CA 0.039 56.477 56.400 0.063 0.000 0.820 81 E CB -0.316 29.427 29.700 0.072 0.000 0.770 81 E HN 0.649 nan 8.360 nan 0.000 0.462 82 W N 2.140 123.413 121.300 -0.046 0.000 2.611 82 W HA -0.097 4.566 4.660 0.005 0.000 0.251 82 W C -0.391 176.107 176.519 -0.035 0.000 1.265 82 W CA 0.681 58.000 57.345 -0.042 0.000 1.295 82 W CB 0.309 29.733 29.460 -0.060 0.000 1.129 82 W HN -0.111 nan 8.180 nan 0.000 0.630 83 D N 0.743 121.201 120.400 0.096 0.000 2.881 83 D HA 0.077 4.720 4.640 0.004 0.000 0.240 83 D C 0.607 176.887 176.300 -0.033 0.000 1.249 83 D CA 0.433 54.454 54.000 0.035 0.000 0.839 83 D CB -0.126 40.708 40.800 0.058 0.000 1.042 83 D HN 0.229 nan 8.370 nan 0.000 0.475 84 K N -0.506 119.832 120.400 -0.103 0.000 2.612 84 K HA 0.148 4.471 4.320 0.004 0.000 0.199 84 K C 0.848 177.349 176.600 -0.166 0.000 1.520 84 K CA -0.182 56.045 56.287 -0.099 0.000 1.039 84 K CB 1.332 33.794 32.500 -0.063 0.000 1.286 84 K HN -0.051 nan 8.250 nan 0.000 0.622 85 I N 0.908 121.302 120.570 -0.294 0.000 3.783 85 I HA 0.062 4.235 4.170 0.004 0.000 0.310 85 I C 1.248 177.163 176.117 -0.337 0.000 1.274 85 I CA 0.850 61.910 61.300 -0.399 0.000 1.294 85 I CB 0.020 37.554 38.000 -0.776 0.000 1.051 85 I HN 0.041 nan 8.210 nan 0.000 0.435 86 K N 0.804 121.051 120.400 -0.256 0.000 2.485 86 K HA 0.254 4.577 4.320 0.004 0.000 0.200 86 K C 0.854 177.404 176.600 -0.084 0.000 1.352 86 K CA 0.213 56.411 56.287 -0.149 0.000 0.953 86 K CB 0.758 33.197 32.500 -0.102 0.000 1.387 86 K HN 0.148 nan 8.250 nan 0.000 0.512 87 K N 0.000 120.358 120.400 -0.070 0.000 2.780 87 K HA 0.000 4.323 4.320 0.004 0.000 0.191 87 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 87 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543