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 1kdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVEVGDEVG NFKFYPDSIT VSAGEAVEFT LVGETGHNIV FDIPAGAPGT DATA SEQUENCE VASELKAASM DENDLLSEDE PSFKAKVSTP GTYTFYCTPH KSANMKGTLT DATA SEQUENCE VK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.503 177.584 -0.135 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 2 K N 0.506 120.839 120.400 -0.111 0.000 2.378 2 K HA 0.709 5.029 4.320 0.000 0.000 0.252 2 K C -1.440 175.100 176.600 -0.100 0.000 0.931 2 K CA -0.528 55.694 56.287 -0.108 0.000 0.794 2 K CB 2.191 34.668 32.500 -0.040 0.000 1.181 2 K HN 0.618 nan 8.250 nan 0.000 0.425 3 V N 2.066 121.903 119.914 -0.129 0.000 2.638 3 V HA 0.289 4.409 4.120 0.000 0.000 0.306 3 V C -0.321 175.875 176.094 0.171 0.000 1.052 3 V CA -0.923 61.382 62.300 0.009 0.000 0.885 3 V CB 2.178 33.945 31.823 -0.092 0.000 0.999 3 V HN 0.633 nan 8.190 nan 0.000 0.424 4 E N 2.478 122.830 120.200 0.253 0.000 2.249 4 E HA 0.519 4.869 4.350 0.000 0.000 0.280 4 E C -1.206 175.603 176.600 0.348 0.000 1.016 4 E CA -0.503 56.063 56.400 0.276 0.000 0.830 4 E CB 2.249 32.097 29.700 0.248 0.000 1.081 4 E HN 0.432 nan 8.360 nan 0.000 0.395 5 V N 3.209 123.280 119.914 0.262 0.000 2.334 5 V HA 0.526 4.646 4.120 0.000 0.000 0.281 5 V C 0.536 176.606 176.094 -0.040 0.000 1.016 5 V CA 0.004 62.349 62.300 0.075 0.000 0.832 5 V CB 0.474 32.385 31.823 0.147 0.000 0.999 5 V HN 0.971 nan 8.190 nan 0.000 0.439 6 G N 5.062 113.750 108.800 -0.187 0.000 2.782 6 G HA2 0.008 3.968 3.960 0.000 0.000 0.228 6 G HA3 0.008 3.968 3.960 0.000 0.000 0.228 6 G C -0.879 174.167 174.900 0.243 0.000 1.372 6 G CA 0.075 45.171 45.100 -0.007 0.000 0.862 6 G HN 1.139 nan 8.290 nan 0.000 0.547 7 D N -2.375 118.152 120.400 0.212 0.000 2.752 7 D HA 0.572 5.212 4.640 0.000 0.000 0.313 7 D C 0.876 177.224 176.300 0.080 0.000 1.225 7 D CA -0.226 53.850 54.000 0.127 0.000 0.976 7 D CB 0.236 41.087 40.800 0.084 0.000 1.443 7 D HN 0.307 nan 8.370 nan 0.000 0.515 8 E N -0.433 119.787 120.200 0.033 0.000 2.204 8 E HA -0.028 4.322 4.350 0.000 0.000 0.194 8 E C 1.707 178.316 176.600 0.016 0.000 0.989 8 E CA 0.660 57.074 56.400 0.023 0.000 0.824 8 E CB -0.052 29.650 29.700 0.005 0.000 0.756 8 E HN 0.324 nan 8.360 nan 0.000 0.477 9 V N 0.063 119.980 119.914 0.006 0.000 3.461 9 V HA 0.045 4.166 4.120 0.000 0.000 0.267 9 V C 1.407 177.487 176.094 -0.024 0.000 1.186 9 V CA 0.916 63.209 62.300 -0.012 0.000 1.154 9 V CB -0.315 31.495 31.823 -0.022 0.000 0.802 9 V HN 0.430 nan 8.190 nan 0.000 0.474 10 G N 0.938 109.740 108.800 0.003 0.000 2.137 10 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 10 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 10 G C 0.042 174.839 174.900 -0.173 0.000 1.002 10 G CA 0.075 45.162 45.100 -0.021 0.000 0.702 10 G HN 0.478 nan 8.290 nan 0.000 0.515 11 N N -0.165 118.459 118.700 -0.127 0.000 2.508 11 N HA 0.403 5.143 4.740 0.000 0.000 0.264 11 N C -0.147 175.279 175.510 -0.141 0.000 1.216 11 N CA 0.147 53.051 53.050 -0.242 0.000 0.943 11 N CB 0.196 38.651 38.487 -0.054 0.000 1.113 11 N HN 0.000 nan 8.380 nan 0.000 0.447 12 F N 1.681 121.541 119.950 -0.150 0.000 2.467 12 F HA 0.372 4.900 4.527 0.001 0.000 0.349 12 F C 0.650 176.262 175.800 -0.313 0.000 1.182 12 F CA -0.356 57.491 58.000 -0.256 0.000 1.279 12 F CB -0.195 38.651 39.000 -0.256 0.000 1.626 12 F HN -0.053 nan 8.300 nan 0.000 0.596 13 K N 1.338 121.550 120.400 -0.313 0.000 2.502 13 K HA 0.464 4.784 4.320 0.000 0.000 0.257 13 K C -1.313 174.844 176.600 -0.739 0.000 0.938 13 K CA -0.741 55.246 56.287 -0.499 0.000 0.819 13 K CB 2.841 34.962 32.500 -0.633 0.000 1.333 13 K HN 0.052 nan 8.250 nan 0.000 0.434 14 F N 1.058 120.775 119.950 -0.388 0.000 2.399 14 F HA 0.362 4.890 4.527 0.001 0.000 0.334 14 F C -0.169 175.417 175.800 -0.358 0.000 1.097 14 F CA -0.314 57.568 58.000 -0.198 0.000 1.076 14 F CB 0.780 39.852 39.000 0.120 0.000 1.162 14 F HN 0.286 nan 8.300 nan 0.000 0.495 15 Y N 3.402 123.871 120.300 0.281 0.000 2.363 15 Y HA 0.357 4.907 4.550 0.001 0.000 0.325 15 Y C -2.272 173.723 175.900 0.159 0.000 0.984 15 Y CA -2.908 55.295 58.100 0.170 0.000 1.248 15 Y CB 0.757 39.279 38.460 0.103 0.000 1.116 15 Y HN 0.332 nan 8.280 nan 0.000 0.470 16 P HA 0.109 nan 4.420 nan 0.000 0.276 16 P C -0.041 177.388 177.300 0.214 0.000 1.261 16 P CA -0.255 62.978 63.100 0.222 0.000 0.800 16 P CB 1.497 33.289 31.700 0.152 0.000 1.066 17 D N -2.086 118.403 120.400 0.147 0.000 2.363 17 D HA 0.099 4.739 4.640 0.000 0.000 0.214 17 D C -0.401 175.928 176.300 0.048 0.000 1.093 17 D CA -0.230 53.837 54.000 0.111 0.000 0.837 17 D CB -0.227 40.603 40.800 0.051 0.000 0.948 17 D HN 0.059 nan 8.370 nan 0.000 0.507 18 S N 0.574 116.328 115.700 0.090 0.000 2.677 18 S HA 0.550 5.020 4.470 0.000 0.000 0.283 18 S C -0.876 173.787 174.600 0.104 0.000 1.159 18 S CA -0.868 57.379 58.200 0.079 0.000 1.001 18 S CB 1.351 64.579 63.200 0.046 0.000 1.032 18 S HN 0.182 nan 8.310 nan 0.000 0.487 19 I N 1.033 121.681 120.570 0.128 0.000 2.647 19 I HA 0.615 4.785 4.170 0.000 0.000 0.295 19 I C -0.369 175.801 176.117 0.088 0.000 1.078 19 I CA -0.689 60.669 61.300 0.097 0.000 1.048 19 I CB 1.274 39.321 38.000 0.078 0.000 1.239 19 I HN 0.362 nan 8.210 nan 0.000 0.421 20 T N 4.782 119.370 114.554 0.055 0.000 2.824 20 T HA 0.730 5.080 4.350 0.000 0.000 0.282 20 T C -0.093 174.627 174.700 0.032 0.000 0.993 20 T CA -0.512 61.617 62.100 0.048 0.000 0.967 20 T CB 2.181 71.070 68.868 0.034 0.000 0.960 20 T HN 0.653 nan 8.240 nan 0.000 0.441 21 V N 0.291 120.225 119.914 0.035 0.000 3.130 21 V HA 0.835 4.955 4.120 0.000 0.000 0.310 21 V C -0.180 175.924 176.094 0.017 0.000 1.158 21 V CA -1.067 61.242 62.300 0.015 0.000 1.029 21 V CB 1.994 33.819 31.823 0.004 0.000 1.057 21 V HN 0.754 nan 8.190 nan 0.000 0.436 22 S N 1.344 117.046 115.700 0.004 0.000 2.601 22 S HA 0.693 5.164 4.470 0.000 0.000 0.271 22 S C 0.561 175.162 174.600 0.001 0.000 1.305 22 S CA 0.065 58.267 58.200 0.003 0.000 1.022 22 S CB 1.281 64.478 63.200 -0.004 0.000 0.940 22 S HN 1.701 nan 8.310 nan 0.000 0.525 23 A N 1.471 124.294 122.820 0.004 0.000 2.573 23 A HA 0.415 4.735 4.320 0.000 0.000 0.250 23 A C 1.568 179.142 177.584 -0.017 0.000 1.049 23 A CA 0.465 52.501 52.037 -0.001 0.000 0.767 23 A CB -1.359 17.641 19.000 0.001 0.000 0.965 23 A HN 1.903 nan 8.150 nan 0.000 0.514 24 G N 1.332 110.115 108.800 -0.030 0.000 2.179 24 G HA2 -0.275 3.686 3.960 0.000 0.000 0.260 24 G HA3 -0.275 3.686 3.960 0.000 0.000 0.260 24 G C 0.211 175.085 174.900 -0.044 0.000 0.977 24 G CA 0.579 45.655 45.100 -0.040 0.000 0.641 24 G HN 1.211 nan 8.290 nan 0.000 0.533 25 E N 1.007 121.183 120.200 -0.039 0.000 2.324 25 E HA 0.550 4.900 4.350 0.000 0.000 0.271 25 E C 0.925 177.485 176.600 -0.066 0.000 1.028 25 E CA -0.034 56.339 56.400 -0.046 0.000 0.890 25 E CB 0.465 30.143 29.700 -0.036 0.000 1.004 25 E HN 0.765 nan 8.360 nan 0.000 0.431 26 A N 3.921 126.694 122.820 -0.077 0.000 2.477 26 A HA 0.222 4.542 4.320 0.000 0.000 0.246 26 A C -0.357 177.147 177.584 -0.135 0.000 1.078 26 A CA -0.418 51.556 52.037 -0.105 0.000 0.770 26 A CB 0.640 19.579 19.000 -0.101 0.000 1.011 26 A HN 0.465 nan 8.150 nan 0.000 0.494 27 V N 3.445 123.250 119.914 -0.182 0.000 2.347 27 V HA 0.273 4.394 4.120 0.000 0.000 0.280 27 V C 0.300 176.172 176.094 -0.370 0.000 1.021 27 V CA -0.402 61.710 62.300 -0.313 0.000 0.847 27 V CB 1.110 32.704 31.823 -0.381 0.000 0.990 27 V HN 0.970 nan 8.190 nan 0.000 0.444 28 E N 4.380 124.388 120.200 -0.320 0.000 2.109 28 E HA 0.443 4.793 4.350 0.000 0.000 0.278 28 E C -1.447 175.029 176.600 -0.208 0.000 0.954 28 E CA -0.557 55.733 56.400 -0.183 0.000 0.779 28 E CB 0.816 30.461 29.700 -0.091 0.000 1.093 28 E HN 0.525 nan 8.360 nan 0.000 0.401 29 F N 2.362 122.328 119.950 0.026 0.000 2.408 29 F HA 0.302 4.830 4.527 0.000 0.000 0.344 29 F C 0.381 176.254 175.800 0.122 0.000 1.112 29 F CA -0.284 57.773 58.000 0.095 0.000 1.096 29 F CB 1.941 41.028 39.000 0.145 0.000 1.129 29 F HN 0.185 nan 8.300 nan 0.000 0.486 30 T N 4.750 119.470 114.554 0.277 0.000 2.841 30 T HA 0.349 4.699 4.350 0.000 0.000 0.285 30 T C -0.855 173.964 174.700 0.200 0.000 0.991 30 T CA -0.584 61.635 62.100 0.198 0.000 0.966 30 T CB 1.459 70.405 68.868 0.129 0.000 0.962 30 T HN 0.381 nan 8.240 nan 0.000 0.438 31 L N 4.794 126.125 121.223 0.179 0.000 2.455 31 L HA 0.498 4.838 4.340 0.000 0.000 0.272 31 L C -0.753 176.203 176.870 0.143 0.000 1.174 31 L CA 0.313 55.257 54.840 0.173 0.000 0.869 31 L CB 0.339 42.493 42.059 0.158 0.000 1.130 31 L HN 0.445 nan 8.230 nan 0.000 0.474 32 V N 5.761 125.765 119.914 0.150 0.000 2.495 32 V HA 0.927 5.047 4.120 0.000 0.000 0.298 32 V C 0.543 176.710 176.094 0.123 0.000 1.031 32 V CA 0.179 62.549 62.300 0.116 0.000 0.871 32 V CB 0.649 32.536 31.823 0.106 0.000 0.988 32 V HN 1.218 nan 8.190 nan 0.000 0.432 33 G N 4.633 113.487 108.800 0.090 0.000 2.660 33 G HA2 -0.093 3.867 3.960 0.000 0.000 0.247 33 G HA3 -0.093 3.867 3.960 0.000 0.000 0.247 33 G C -0.043 174.903 174.900 0.076 0.000 1.328 33 G CA 0.253 45.402 45.100 0.082 0.000 0.884 33 G HN 0.673 nan 8.290 nan 0.000 0.531 34 E N -0.541 119.696 120.200 0.062 0.000 2.447 34 E HA 0.262 4.612 4.350 0.000 0.000 0.204 34 E C 1.317 177.933 176.600 0.026 0.000 0.977 34 E CA 0.870 57.295 56.400 0.042 0.000 0.950 34 E CB 0.429 30.148 29.700 0.031 0.000 0.975 34 E HN 0.583 nan 8.360 nan 0.000 0.496 35 T N 1.072 115.641 114.554 0.025 0.000 2.817 35 T HA 0.358 4.708 4.350 0.000 0.000 0.295 35 T C 0.494 175.072 174.700 -0.203 0.000 0.958 35 T CA 0.199 62.262 62.100 -0.062 0.000 1.157 35 T CB 0.919 69.771 68.868 -0.027 0.000 0.898 35 T HN 0.176 nan 8.240 nan 0.000 0.536 36 G N 2.633 111.324 108.800 -0.181 0.000 2.527 36 G HA2 0.416 4.376 3.960 0.000 0.000 0.248 36 G HA3 0.416 4.376 3.960 0.000 0.000 0.248 36 G C -0.514 174.196 174.900 -0.316 0.000 1.231 36 G CA -0.348 44.663 45.100 -0.148 0.000 0.838 36 G HN 0.774 nan 8.290 nan 0.000 0.570 37 H N -0.114 118.971 119.070 0.024 0.000 2.990 37 H HA 0.341 4.897 4.556 0.000 0.000 0.336 37 H C -0.302 175.001 175.328 -0.043 0.000 1.306 37 H CA -0.631 55.421 56.048 0.007 0.000 1.118 37 H CB 2.545 32.300 29.762 -0.012 0.000 1.856 37 H HN 0.704 nan 8.280 nan 0.000 0.538 38 N N 0.190 118.936 118.700 0.077 0.000 3.278 38 N HA 0.449 5.190 4.740 0.000 0.000 0.307 38 N C -1.499 173.948 175.510 -0.105 0.000 1.551 38 N CA -0.640 52.367 53.050 -0.073 0.000 0.794 38 N CB 1.242 39.634 38.487 -0.160 0.000 1.770 38 N HN 0.374 nan 8.380 nan 0.000 0.612 39 I N -0.199 120.175 120.570 -0.327 0.000 2.512 39 I HA 0.465 4.636 4.170 0.000 0.000 0.287 39 I C -1.137 174.673 176.117 -0.510 0.000 1.069 39 I CA -0.610 60.417 61.300 -0.455 0.000 1.056 39 I CB 2.061 39.543 38.000 -0.864 0.000 1.229 39 I HN 0.367 nan 8.210 nan 0.000 0.429 40 V N 5.942 125.494 119.914 -0.603 0.000 2.638 40 V HA 0.463 4.583 4.120 0.000 0.000 0.306 40 V C -0.596 175.122 176.094 -0.626 0.000 1.052 40 V CA -0.711 61.241 62.300 -0.580 0.000 0.885 40 V CB 1.890 33.287 31.823 -0.710 0.000 0.999 40 V HN 0.359 nan 8.190 nan 0.000 0.424 41 F N 2.129 121.978 119.950 -0.168 0.000 2.396 41 F HA 0.342 4.869 4.527 0.001 0.000 0.343 41 F C 0.932 176.790 175.800 0.097 0.000 1.104 41 F CA -0.051 57.956 58.000 0.012 0.000 1.161 41 F CB 0.700 39.716 39.000 0.027 0.000 1.146 41 F HN 0.440 nan 8.300 nan 0.000 0.522 42 D N 3.171 123.799 120.400 0.380 0.000 2.382 42 D HA 0.154 4.795 4.640 0.000 0.000 0.245 42 D C -0.213 176.257 176.300 0.283 0.000 1.120 42 D CA 0.083 54.292 54.000 0.348 0.000 0.890 42 D CB 0.888 41.864 40.800 0.294 0.000 1.201 42 D HN 0.091 nan 8.370 nan 0.000 0.433 43 I N 4.495 125.186 120.570 0.202 0.000 2.315 43 I HA 0.229 4.400 4.170 0.000 0.000 0.291 43 I C -1.860 174.343 176.117 0.144 0.000 1.006 43 I CA -2.179 59.214 61.300 0.155 0.000 1.265 43 I CB 0.388 38.451 38.000 0.105 0.000 1.387 43 I HN 0.051 nan 8.210 nan 0.000 0.475 44 P HA 0.197 nan 4.420 nan 0.000 0.269 44 P C -0.322 177.030 177.300 0.086 0.000 1.209 44 P CA -0.356 62.819 63.100 0.126 0.000 0.776 44 P CB 0.619 32.405 31.700 0.144 0.000 0.876 45 A N 2.220 125.079 122.820 0.064 0.000 2.450 45 A HA 0.477 4.797 4.320 0.000 0.000 0.255 45 A C 1.431 179.041 177.584 0.043 0.000 1.096 45 A CA 0.463 52.528 52.037 0.048 0.000 0.778 45 A CB -1.046 17.975 19.000 0.035 0.000 1.031 45 A HN 0.906 nan 8.150 nan 0.000 0.494 46 G N 0.946 109.769 108.800 0.039 0.000 2.179 46 G HA2 0.128 4.089 3.960 0.000 0.000 0.260 46 G HA3 0.128 4.089 3.960 0.000 0.000 0.260 46 G C 0.659 175.583 174.900 0.040 0.000 0.977 46 G CA 0.393 45.513 45.100 0.033 0.000 0.641 46 G HN 2.252 nan 8.290 nan 0.000 0.533 47 A N 1.366 124.218 122.820 0.053 0.000 2.565 47 A HA 0.506 4.827 4.320 0.000 0.000 0.237 47 A C -0.380 177.230 177.584 0.042 0.000 1.053 47 A CA 0.294 52.368 52.037 0.061 0.000 0.755 47 A CB -0.030 19.017 19.000 0.078 0.000 0.980 47 A HN 0.473 nan 8.150 nan 0.000 0.506 48 P HA 0.041 nan 4.420 nan 0.000 0.268 48 P C 1.194 178.505 177.300 0.018 0.000 1.208 48 P CA 0.574 63.689 63.100 0.025 0.000 0.777 48 P CB 0.427 32.141 31.700 0.023 0.000 0.875 49 G N 1.731 110.539 108.800 0.012 0.000 2.475 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 49 G C 1.395 176.293 174.900 -0.003 0.000 1.125 49 G CA 1.461 46.565 45.100 0.006 0.000 0.755 49 G HN 0.654 nan 8.290 nan 0.000 0.565 50 T N -1.075 113.476 114.554 -0.005 0.000 2.821 50 T HA -0.030 4.321 4.350 0.000 0.000 0.267 50 T C 2.272 176.953 174.700 -0.033 0.000 1.046 50 T CA 1.230 63.321 62.100 -0.016 0.000 1.139 50 T CB -0.287 68.575 68.868 -0.011 0.000 0.871 50 T HN 0.032 nan 8.240 nan 0.000 0.454 51 V N 2.125 122.025 119.914 -0.024 0.000 2.323 51 V HA 0.025 4.146 4.120 0.000 0.000 0.244 51 V C 3.265 179.316 176.094 -0.072 0.000 1.041 51 V CA 1.399 63.669 62.300 -0.051 0.000 1.025 51 V CB -1.407 30.426 31.823 0.017 0.000 0.656 51 V HN 0.643 nan 8.190 nan 0.000 0.451 52 A N -0.026 122.779 122.820 -0.024 0.000 1.917 52 A HA -0.246 4.074 4.320 0.000 0.000 0.219 52 A C 2.468 180.033 177.584 -0.031 0.000 1.182 52 A CA 2.532 54.560 52.037 -0.014 0.000 0.633 52 A CB -0.750 18.255 19.000 0.009 0.000 0.819 52 A HN 0.524 nan 8.150 nan 0.000 0.448 53 S N -0.513 115.166 115.700 -0.034 0.000 2.383 53 S HA -0.123 4.347 4.470 0.000 0.000 0.227 53 S C 1.805 176.368 174.600 -0.062 0.000 1.026 53 S CA 1.290 59.469 58.200 -0.035 0.000 0.981 53 S CB -0.252 62.932 63.200 -0.026 0.000 0.818 53 S HN 0.703 nan 8.310 nan 0.000 0.472 54 E N 1.070 121.210 120.200 -0.100 0.000 2.072 54 E HA -0.064 4.287 4.350 0.000 0.000 0.191 54 E C 1.994 178.470 176.600 -0.206 0.000 0.985 54 E CA 0.849 57.159 56.400 -0.150 0.000 0.801 54 E CB -0.251 29.328 29.700 -0.202 0.000 0.750 54 E HN 0.414 nan 8.360 nan 0.000 0.452 55 L N 0.919 121.997 121.223 -0.243 0.000 2.056 55 L HA -0.192 4.149 4.340 0.000 0.000 0.207 55 L C 2.395 179.226 176.870 -0.065 0.000 1.078 55 L CA 1.206 55.879 54.840 -0.279 0.000 0.749 55 L CB -0.341 41.585 42.059 -0.221 0.000 0.901 55 L HN 0.055 nan 8.230 nan 0.000 0.433 56 K N 0.233 120.620 120.400 -0.021 0.000 2.057 56 K HA -0.140 4.181 4.320 0.000 0.000 0.207 56 K C 2.150 178.772 176.600 0.036 0.000 1.049 56 K CA 1.420 57.721 56.287 0.024 0.000 0.931 56 K CB -0.261 32.247 32.500 0.014 0.000 0.714 56 K HN 0.269 nan 8.250 nan 0.000 0.440 57 A N 1.075 123.899 122.820 0.007 0.000 2.121 57 A HA -0.004 4.316 4.320 0.000 0.000 0.218 57 A C 2.033 179.666 177.584 0.082 0.000 1.154 57 A CA 1.509 53.563 52.037 0.029 0.000 0.679 57 A CB -0.284 18.709 19.000 -0.012 0.000 0.795 57 A HN 0.312 nan 8.150 nan 0.000 0.458 58 A N -0.843 122.015 122.820 0.063 0.000 2.345 58 A HA 0.495 4.816 4.320 0.000 0.000 0.225 58 A C 0.760 178.638 177.584 0.490 0.000 1.243 58 A CA 0.165 52.292 52.037 0.150 0.000 0.875 58 A CB -0.042 18.853 19.000 -0.174 0.000 0.929 58 A HN 0.261 nan 8.150 nan 0.000 0.502 59 S N -0.030 115.873 115.700 0.338 0.000 2.537 59 S HA 0.604 5.074 4.470 0.000 0.000 0.301 59 S C -0.073 174.484 174.600 -0.071 0.000 1.092 59 S CA -0.455 57.850 58.200 0.175 0.000 1.048 59 S CB 1.233 64.487 63.200 0.091 0.000 1.053 59 S HN 0.458 nan 8.310 nan 0.000 0.501 60 M N 2.104 121.429 119.600 -0.458 0.000 2.240 60 M HA 0.150 4.630 4.480 0.000 0.000 0.333 60 M C 0.093 176.238 176.300 -0.258 0.000 1.110 60 M CA -0.306 54.661 55.300 -0.555 0.000 1.173 60 M CB 0.304 32.492 32.600 -0.685 0.000 1.458 60 M HN 0.564 nan 8.290 nan 0.000 0.458 61 D N 1.603 121.890 120.400 -0.188 0.000 2.425 61 D HA -0.017 4.623 4.640 0.000 0.000 0.247 61 D C 0.382 176.613 176.300 -0.116 0.000 1.147 61 D CA 0.416 54.352 54.000 -0.108 0.000 0.879 61 D CB 0.704 41.458 40.800 -0.076 0.000 1.179 61 D HN 0.540 nan 8.370 nan 0.000 0.456 62 E N 2.315 122.464 120.200 -0.085 0.000 2.510 62 E HA -0.172 4.178 4.350 0.000 0.000 0.202 62 E C 0.408 176.966 176.600 -0.070 0.000 1.072 62 E CA 0.206 56.559 56.400 -0.078 0.000 0.883 62 E CB -0.033 29.644 29.700 -0.038 0.000 0.818 62 E HN 0.343 nan 8.360 nan 0.000 0.548 63 N N 0.939 119.599 118.700 -0.066 0.000 2.321 63 N HA -0.014 4.727 4.740 0.000 0.000 0.242 63 N C -1.148 174.324 175.510 -0.064 0.000 1.141 63 N CA 0.022 53.038 53.050 -0.057 0.000 0.864 63 N CB 0.563 39.025 38.487 -0.041 0.000 1.100 63 N HN -0.077 nan 8.380 nan 0.000 0.510 64 D N 0.269 120.618 120.400 -0.086 0.000 2.646 64 D HA 0.371 5.012 4.640 0.000 0.000 0.245 64 D C -1.122 175.117 176.300 -0.102 0.000 1.099 64 D CA -0.365 53.579 54.000 -0.093 0.000 0.849 64 D CB 1.822 42.547 40.800 -0.125 0.000 1.448 64 D HN 0.057 nan 8.370 nan 0.000 0.489 65 L N 2.665 123.843 121.223 -0.075 0.000 2.422 65 L HA 0.426 4.767 4.340 0.000 0.000 0.264 65 L C -0.209 176.643 176.870 -0.031 0.000 0.984 65 L CA -0.871 53.932 54.840 -0.061 0.000 0.819 65 L CB 2.525 44.550 42.059 -0.058 0.000 1.330 65 L HN 0.248 nan 8.230 nan 0.000 0.410 66 L N 1.982 123.204 121.223 -0.001 0.000 2.456 66 L HA 0.337 4.677 4.340 0.000 0.000 0.272 66 L C 0.416 177.310 176.870 0.039 0.000 1.189 66 L CA 0.321 55.186 54.840 0.042 0.000 0.846 66 L CB 1.050 43.166 42.059 0.095 0.000 1.111 66 L HN 0.777 nan 8.230 nan 0.000 0.475 67 S N 0.087 115.813 115.700 0.043 0.000 2.671 67 S HA 0.296 4.766 4.470 0.000 0.000 0.277 67 S C 0.110 174.737 174.600 0.044 0.000 1.165 67 S CA -0.844 57.376 58.200 0.033 0.000 0.822 67 S CB 1.708 64.918 63.200 0.017 0.000 1.150 67 S HN 0.514 nan 8.310 nan 0.000 0.479 68 E N 0.303 120.527 120.200 0.040 0.000 2.478 68 E HA 0.052 4.403 4.350 0.000 0.000 0.198 68 E C 0.454 177.076 176.600 0.038 0.000 1.046 68 E CA 1.042 57.468 56.400 0.043 0.000 0.870 68 E CB -0.344 29.378 29.700 0.037 0.000 0.818 68 E HN 0.673 nan 8.360 nan 0.000 0.527 69 D N -0.180 120.239 120.400 0.032 0.000 2.213 69 D HA -0.056 4.585 4.640 0.000 0.000 0.205 69 D C 0.491 176.812 176.300 0.035 0.000 0.961 69 D CA 0.762 54.779 54.000 0.029 0.000 0.853 69 D CB 0.240 41.053 40.800 0.021 0.000 0.967 69 D HN 0.090 nan 8.370 nan 0.000 0.496 70 E N 0.570 120.795 120.200 0.042 0.000 3.303 70 E HA 0.098 4.449 4.350 0.000 0.000 0.215 70 E C -2.090 174.553 176.600 0.072 0.000 1.181 70 E CA -1.543 54.889 56.400 0.053 0.000 0.998 70 E CB 1.109 30.835 29.700 0.043 0.000 1.312 70 E HN 0.008 nan 8.360 nan 0.000 0.412 71 P HA 0.008 nan 4.420 nan 0.000 0.235 71 P C 0.087 177.465 177.300 0.129 0.000 1.177 71 P CA 0.386 63.542 63.100 0.095 0.000 0.785 71 P CB 0.408 32.155 31.700 0.079 0.000 0.885 72 S N -0.772 115.013 115.700 0.141 0.000 2.632 72 S HA 0.699 5.169 4.470 0.000 0.000 0.289 72 S C -1.238 173.524 174.600 0.270 0.000 1.115 72 S CA -0.730 57.584 58.200 0.190 0.000 0.889 72 S CB 1.710 64.990 63.200 0.134 0.000 1.116 72 S HN -0.022 nan 8.310 nan 0.000 0.486 73 F N 0.797 120.828 119.950 0.136 0.000 2.581 73 F HA 0.692 5.219 4.527 0.000 0.000 0.311 73 F C -0.891 175.026 175.800 0.194 0.000 1.113 73 F CA -0.840 57.237 58.000 0.129 0.000 0.935 73 F CB 1.869 40.925 39.000 0.092 0.000 1.232 73 F HN 0.779 nan 8.300 nan 0.000 0.445 74 K N 4.521 124.558 120.400 -0.605 0.000 2.323 74 K HA 0.864 5.184 4.320 0.000 0.000 0.259 74 K C -1.591 174.577 176.600 -0.719 0.000 0.947 74 K CA -0.656 55.354 56.287 -0.462 0.000 0.819 74 K CB 1.525 33.882 32.500 -0.239 0.000 1.109 74 K HN 0.780 nan 8.250 nan 0.000 0.429 75 A N 4.073 126.651 122.820 -0.403 0.000 2.365 75 A HA 0.599 4.919 4.320 0.000 0.000 0.318 75 A C -1.286 176.209 177.584 -0.150 0.000 1.091 75 A CA -0.801 51.090 52.037 -0.244 0.000 0.763 75 A CB 1.077 20.125 19.000 0.079 0.000 1.248 75 A HN 0.724 nan 8.150 nan 0.000 0.442 76 K N 1.066 121.378 120.400 -0.146 0.000 2.426 76 K HA 0.603 4.923 4.320 0.000 0.000 0.254 76 K C -1.623 174.882 176.600 -0.159 0.000 0.936 76 K CA -0.455 55.755 56.287 -0.128 0.000 0.801 76 K CB 2.446 34.883 32.500 -0.106 0.000 1.139 76 K HN 0.398 nan 8.250 nan 0.000 0.424 77 V N 2.411 122.229 119.914 -0.161 0.000 2.483 77 V HA 0.134 4.254 4.120 0.000 0.000 0.297 77 V C 0.375 176.409 176.094 -0.100 0.000 1.027 77 V CA -0.462 61.715 62.300 -0.205 0.000 0.855 77 V CB 1.716 33.337 31.823 -0.337 0.000 0.995 77 V HN 0.874 nan 8.190 nan 0.000 0.424 78 S N 1.857 117.505 115.700 -0.087 0.000 2.458 78 S HA -0.003 4.467 4.470 0.000 0.000 0.223 78 S C 0.928 175.527 174.600 -0.002 0.000 1.019 78 S CA 0.275 58.452 58.200 -0.039 0.000 0.937 78 S CB 0.188 63.364 63.200 -0.041 0.000 0.788 78 S HN 0.778 nan 8.310 nan 0.000 0.511 79 T N 4.715 119.275 114.554 0.010 0.000 2.761 79 T HA 0.285 4.635 4.350 0.000 0.000 0.296 79 T C -2.612 172.185 174.700 0.162 0.000 0.934 79 T CA -1.150 60.994 62.100 0.074 0.000 1.091 79 T CB 0.834 69.750 68.868 0.080 0.000 0.896 79 T HN 0.012 nan 8.240 nan 0.000 0.515 80 P HA 0.349 nan 4.420 nan 0.000 0.263 80 P C 0.365 177.694 177.300 0.049 0.000 1.175 80 P CA 0.700 63.846 63.100 0.077 0.000 0.761 80 P CB 0.393 32.114 31.700 0.034 0.000 0.794 81 G N 1.057 109.817 108.800 -0.067 0.000 2.359 81 G HA2 0.301 4.261 3.960 0.000 0.000 0.293 81 G HA3 0.301 4.261 3.960 0.000 0.000 0.293 81 G C -1.552 173.022 174.900 -0.544 0.000 1.300 81 G CA -0.614 44.295 45.100 -0.319 0.000 0.888 81 G HN 0.382 nan 8.290 nan 0.000 0.541 82 T N 0.436 114.601 114.554 -0.648 0.000 2.829 82 T HA 0.718 5.068 4.350 0.000 0.000 0.280 82 T C -1.450 172.885 174.700 -0.608 0.000 0.999 82 T CA -0.063 61.775 62.100 -0.438 0.000 0.983 82 T CB 1.129 69.886 68.868 -0.184 0.000 0.968 82 T HN 0.435 nan 8.240 nan 0.000 0.446 83 Y N 0.380 120.779 120.300 0.164 0.000 2.477 83 Y HA 0.478 5.029 4.550 0.000 0.000 0.347 83 Y C 0.598 176.668 175.900 0.283 0.000 0.981 83 Y CA -1.027 57.217 58.100 0.241 0.000 1.033 83 Y CB 1.782 40.422 38.460 0.301 0.000 1.245 83 Y HN 0.465 nan 8.280 nan 0.000 0.455 84 T N 4.613 119.379 114.554 0.353 0.000 2.882 84 T HA 0.599 4.949 4.350 0.000 0.000 0.287 84 T C -0.870 173.918 174.700 0.147 0.000 0.992 84 T CA -0.421 61.759 62.100 0.134 0.000 1.076 84 T CB 0.016 68.929 68.868 0.075 0.000 0.961 84 T HN 0.423 nan 8.240 nan 0.000 0.490 85 F N 1.193 121.048 119.950 -0.158 0.000 2.593 85 F HA 0.840 5.367 4.527 0.000 0.000 0.320 85 F C -0.919 174.755 175.800 -0.210 0.000 1.060 85 F CA -1.765 55.934 58.000 -0.501 0.000 0.940 85 F CB 1.108 39.401 39.000 -1.179 0.000 1.268 85 F HN 0.651 nan 8.300 nan 0.000 0.475 86 Y N -0.381 119.892 120.300 -0.044 0.000 2.655 86 Y HA 0.655 5.205 4.550 0.000 0.000 0.336 86 Y C -1.364 174.650 175.900 0.190 0.000 1.154 86 Y CA -2.314 55.838 58.100 0.088 0.000 1.055 86 Y CB 0.813 39.285 38.460 0.020 0.000 1.295 86 Y HN 1.048 nan 8.280 nan 0.000 0.465 87 C N 2.239 121.790 119.300 0.420 0.000 2.307 87 C HA 0.456 4.916 4.460 0.000 0.000 0.340 87 C C 1.386 176.520 174.990 0.239 0.000 1.275 87 C CA 0.474 59.635 59.018 0.239 0.000 1.811 87 C CB 0.256 28.121 27.740 0.209 0.000 2.372 87 C HN 1.038 nan 8.230 nan 0.000 0.531 88 T N 6.112 120.733 114.554 0.112 0.000 2.674 88 T HA -0.069 4.282 4.350 0.000 0.000 0.265 88 T C -0.747 173.925 174.700 -0.045 0.000 1.039 88 T CA 2.222 64.390 62.100 0.114 0.000 1.150 88 T CB -1.091 67.793 68.868 0.027 0.000 0.864 88 T HN 0.708 nan 8.240 nan 0.000 0.427 89 P HA -0.088 nan 4.420 nan 0.000 0.216 89 P C 0.434 177.401 177.300 -0.555 0.000 1.150 89 P CA 1.408 64.226 63.100 -0.471 0.000 0.843 89 P CB -0.141 31.093 31.700 -0.775 0.000 0.787 90 H N -2.329 116.637 119.070 -0.172 0.000 2.486 90 H HA 0.253 4.809 4.556 0.001 0.000 0.284 90 H C 1.674 176.944 175.328 -0.096 0.000 1.103 90 H CA -0.289 55.593 56.048 -0.276 0.000 1.089 90 H CB 0.207 29.651 29.762 -0.530 0.000 1.603 90 H HN 0.015 nan 8.280 nan 0.000 0.557 91 K N 1.129 121.547 120.400 0.031 0.000 2.032 91 K HA -0.162 4.159 4.320 0.000 0.000 0.209 91 K C 1.961 178.554 176.600 -0.013 0.000 1.048 91 K CA 1.782 58.084 56.287 0.024 0.000 0.927 91 K CB 0.095 32.556 32.500 -0.064 0.000 0.712 91 K HN 0.371 nan 8.250 nan 0.000 0.441 92 S N -0.181 115.505 115.700 -0.024 0.000 2.474 92 S HA -0.028 4.442 4.470 0.000 0.000 0.235 92 S C 1.617 176.237 174.600 0.033 0.000 0.997 92 S CA 0.742 58.935 58.200 -0.010 0.000 0.949 92 S CB 0.060 63.251 63.200 -0.016 0.000 0.766 92 S HN 0.355 nan 8.310 nan 0.000 0.517 93 A N 1.305 124.167 122.820 0.070 0.000 2.370 93 A HA 0.420 4.740 4.320 0.000 0.000 0.238 93 A C 0.786 178.444 177.584 0.124 0.000 1.289 93 A CA -0.022 52.101 52.037 0.142 0.000 0.885 93 A CB -1.204 17.969 19.000 0.289 0.000 0.961 93 A HN 0.615 nan 8.150 nan 0.000 0.499 94 N N -1.496 117.248 118.700 0.073 0.000 2.735 94 N HA -0.198 4.542 4.740 0.000 0.000 0.248 94 N C 0.045 175.603 175.510 0.080 0.000 1.083 94 N CA 0.871 53.954 53.050 0.056 0.000 0.703 94 N CB -1.309 37.200 38.487 0.037 0.000 1.005 94 N HN 0.650 nan 8.380 nan 0.000 0.550 95 M N 1.460 121.126 119.600 0.111 0.000 2.557 95 M HA 0.108 4.589 4.480 0.000 0.000 0.328 95 M C -0.429 176.044 176.300 0.288 0.000 1.423 95 M CA 0.019 55.389 55.300 0.117 0.000 1.418 95 M CB -0.093 32.528 32.600 0.034 0.000 1.381 95 M HN 0.190 nan 8.290 nan 0.000 0.467 96 K N 2.961 123.513 120.400 0.253 0.000 2.533 96 K HA 0.968 5.289 4.320 0.000 0.000 0.272 96 K C -1.058 175.436 176.600 -0.176 0.000 0.985 96 K CA -1.175 55.162 56.287 0.082 0.000 0.876 96 K CB 1.900 34.398 32.500 -0.004 0.000 1.452 96 K HN 0.504 nan 8.250 nan 0.000 0.439 97 G N 0.012 108.279 108.800 -0.888 0.000 2.708 97 G HA2 0.630 4.591 3.960 0.000 0.000 0.289 97 G HA3 0.630 4.591 3.960 0.000 0.000 0.289 97 G C -1.384 172.887 174.900 -1.049 0.000 1.416 97 G CA -0.788 43.687 45.100 -1.041 0.000 0.829 97 G HN 0.777 nan 8.290 nan 0.000 0.480 98 T N -1.531 112.763 114.554 -0.433 0.000 2.863 98 T HA 0.719 5.070 4.350 0.000 0.000 0.285 98 T C -0.736 174.100 174.700 0.226 0.000 1.009 98 T CA -0.784 61.266 62.100 -0.083 0.000 0.989 98 T CB 1.928 70.780 68.868 -0.026 0.000 1.004 98 T HN 0.543 nan 8.240 nan 0.000 0.455 99 L N 2.443 123.902 121.223 0.392 0.000 2.349 99 L HA 0.513 4.853 4.340 0.000 0.000 0.278 99 L C -0.740 176.290 176.870 0.266 0.000 0.996 99 L CA -0.496 54.596 54.840 0.420 0.000 0.825 99 L CB 1.903 44.334 42.059 0.620 0.000 1.243 99 L HN 0.894 nan 8.230 nan 0.000 0.412 100 T N 3.945 118.591 114.554 0.153 0.000 2.749 100 T HA 0.410 4.760 4.350 0.000 0.000 0.287 100 T C -0.205 174.549 174.700 0.091 0.000 0.970 100 T CA -0.261 61.881 62.100 0.071 0.000 0.980 100 T CB 1.641 70.529 68.868 0.034 0.000 0.924 100 T HN 0.285 nan 8.240 nan 0.000 0.456 101 V N 5.561 125.532 119.914 0.096 0.000 2.394 101 V HA 0.435 4.556 4.120 0.000 0.000 0.282 101 V C 0.234 176.358 176.094 0.051 0.000 1.031 101 V CA -0.915 61.445 62.300 0.100 0.000 0.881 101 V CB 1.330 33.260 31.823 0.179 0.000 0.982 101 V HN 0.642 nan 8.190 nan 0.000 0.451 102 K N 0.000 120.421 120.400 0.034 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.299 56.287 0.019 0.000 0.838 102 K CB 0.000 32.508 32.500 0.013 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543