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 3cf5_1_O DATA FIRST_RESID 5 DATA SEQUENCE IQTGGKQYRV SEGDVIRVES LQGEAGDKVE LKALFVGGEQ TVFGEDAGKY DATA SEQUENCE TVQAEVVEHG RGKKIYIRKY KSGVQYRRRT GHRQNFTAIK ILGI 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.131 176.117 0.024 0.000 1.063 5 I CA 0.000 61.314 61.300 0.024 0.000 1.566 5 I CB 0.000 38.018 38.000 0.030 0.000 1.214 6 Q N 1.261 121.076 119.800 0.026 0.000 2.201 6 Q HA 0.454 4.794 4.340 0.000 0.000 0.217 6 Q C -1.226 174.791 176.000 0.028 0.000 0.860 6 Q CA 0.264 56.083 55.803 0.026 0.000 0.984 6 Q CB 0.874 29.627 28.738 0.024 0.000 1.095 6 Q HN 0.642 nan 8.270 nan 0.000 0.477 7 T N -0.120 114.452 114.554 0.030 0.000 2.321 7 T HA 0.127 4.477 4.350 0.000 0.000 0.581 7 T C -0.262 174.458 174.700 0.034 0.000 1.261 7 T CA -0.276 61.844 62.100 0.033 0.000 2.419 7 T CB -0.394 68.493 68.868 0.033 0.000 1.938 7 T HN 0.698 nan 8.240 nan 0.000 0.438 8 G N 1.862 110.683 108.800 0.035 0.000 3.168 8 G HA2 0.277 4.238 3.960 0.000 0.000 0.268 8 G HA3 0.277 4.238 3.960 0.000 0.000 0.268 8 G C 0.899 175.821 174.900 0.037 0.000 0.800 8 G CA 0.393 45.515 45.100 0.036 0.000 0.765 8 G HN 1.758 nan 8.290 nan 0.000 0.368 9 G N 1.992 110.812 108.800 0.033 0.000 1.990 9 G HA2 0.539 4.499 3.960 0.000 0.000 0.705 9 G HA3 0.539 4.499 3.960 0.000 0.000 0.705 9 G C 0.574 175.506 174.900 0.054 0.000 1.350 9 G CA 2.004 47.126 45.100 0.037 0.000 1.103 9 G HN 2.239 nan 8.290 nan 0.000 0.530 10 K N -4.548 115.892 120.400 0.066 0.000 6.292 10 K HA 0.134 4.454 4.320 0.000 0.000 0.826 10 K C -0.844 175.831 176.600 0.125 0.000 0.890 10 K CA -0.599 55.751 56.287 0.106 0.000 1.076 10 K CB -0.572 31.991 32.500 0.105 0.000 2.078 10 K HN 0.696 nan 8.250 nan 0.000 1.049 11 Q N -1.734 118.183 119.800 0.194 0.000 0.421 11 Q HA -0.230 4.110 4.340 0.000 0.000 0.233 11 Q C -0.677 175.495 176.000 0.287 0.000 1.100 11 Q CA 1.174 57.111 55.803 0.224 0.000 0.201 11 Q CB -1.320 27.496 28.738 0.131 0.000 5.634 11 Q HN 0.646 nan 8.270 nan 0.000 0.292 12 Y N 1.011 121.399 120.300 0.148 0.000 2.804 12 Y HA 0.477 5.027 4.550 0.000 0.000 0.480 12 Y C 1.762 177.689 175.900 0.045 0.000 1.449 12 Y CA 1.064 59.232 58.100 0.113 0.000 2.066 12 Y CB 0.344 38.868 38.460 0.108 0.000 1.795 12 Y HN 0.811 nan 8.280 nan 0.000 0.662 13 R N -2.755 117.202 120.500 -0.906 0.000 4.530 13 R HA -0.010 4.330 4.340 0.000 0.000 0.210 13 R C -1.440 174.357 176.300 -0.838 0.000 0.823 13 R CA 0.504 56.233 56.100 -0.618 0.000 0.622 13 R CB -1.207 28.911 30.300 -0.303 0.000 1.887 13 R HN 0.411 nan 8.270 nan 0.000 0.390 14 V N -0.122 119.533 119.914 -0.431 0.000 3.799 14 V HA 0.252 4.372 4.120 0.000 0.000 0.274 14 V C -1.002 174.996 176.094 -0.160 0.000 1.719 14 V CA 0.431 62.562 62.300 -0.282 0.000 1.171 14 V CB 0.907 32.627 31.823 -0.171 0.000 0.963 14 V HN 0.725 nan 8.190 nan 0.000 0.383 15 S N 1.049 116.662 115.700 -0.145 0.000 2.685 15 S HA 0.013 4.483 4.470 0.000 0.000 0.857 15 S C -0.812 173.746 174.600 -0.070 0.000 0.752 15 S CA -0.120 58.026 58.200 -0.091 0.000 1.596 15 S CB -0.335 62.824 63.200 -0.069 0.000 1.147 15 S HN 0.735 nan 8.310 nan 0.000 0.347 16 E N 0.329 120.493 120.200 -0.061 0.000 2.430 16 E HA 0.610 4.960 4.350 0.000 0.000 0.279 16 E C -0.007 176.569 176.600 -0.041 0.000 1.003 16 E CA -1.175 55.195 56.400 -0.049 0.000 0.801 16 E CB 1.455 31.123 29.700 -0.053 0.000 1.313 16 E HN 0.597 nan 8.360 nan 0.000 0.459 17 G N 1.423 110.201 108.800 -0.036 0.000 2.393 17 G HA2 0.429 4.389 3.960 0.000 0.000 0.311 17 G HA3 0.429 4.389 3.960 0.000 0.000 0.311 17 G C -0.949 173.924 174.900 -0.045 0.000 1.067 17 G CA -0.220 44.860 45.100 -0.033 0.000 1.000 17 G HN 0.471 nan 8.290 nan 0.000 0.422 18 D N 0.919 121.289 120.400 -0.050 0.000 2.350 18 D HA 0.486 5.126 4.640 0.000 0.000 0.238 18 D C -0.414 175.827 176.300 -0.098 0.000 0.989 18 D CA -0.782 53.173 54.000 -0.075 0.000 0.921 18 D CB 1.866 42.630 40.800 -0.060 0.000 1.297 18 D HN 0.184 nan 8.370 nan 0.000 0.490 19 V N 1.259 121.063 119.914 -0.183 0.000 2.439 19 V HA 0.558 4.678 4.120 0.000 0.000 0.282 19 V C 0.224 176.224 176.094 -0.156 0.000 1.039 19 V CA -0.455 61.666 62.300 -0.297 0.000 0.913 19 V CB 0.489 31.872 31.823 -0.734 0.000 0.983 19 V HN 0.720 nan 8.190 nan 0.000 0.460 20 I N 3.301 123.849 120.570 -0.037 0.000 3.195 20 I HA 0.706 4.876 4.170 0.000 0.000 0.313 20 I C -0.095 176.086 176.117 0.107 0.000 1.237 20 I CA -0.961 60.353 61.300 0.024 0.000 0.963 20 I CB 1.605 39.623 38.000 0.030 0.000 1.278 20 I HN 0.385 nan 8.210 nan 0.000 0.460 21 R N 1.742 122.299 120.500 0.095 0.000 2.903 21 R HA 0.136 4.476 4.340 0.000 0.000 0.277 21 R C -0.269 176.100 176.300 0.116 0.000 0.973 21 R CA 0.227 56.392 56.100 0.108 0.000 1.149 21 R CB -0.750 29.590 30.300 0.067 0.000 1.068 21 R HN 0.724 nan 8.270 nan 0.000 0.470 22 V N -0.038 119.915 119.914 0.066 0.000 2.599 22 V HA 0.028 4.148 4.120 0.000 0.000 0.300 22 V C 0.972 177.077 176.094 0.017 0.000 1.034 22 V CA 0.078 62.375 62.300 -0.004 0.000 1.115 22 V CB 0.604 32.372 31.823 -0.093 0.000 0.934 22 V HN 0.509 nan 8.190 nan 0.000 0.485 23 E N 2.365 122.594 120.200 0.050 0.000 2.444 23 E HA 0.157 4.507 4.350 0.000 0.000 0.191 23 E C 1.315 177.943 176.600 0.047 0.000 1.041 23 E CA 0.670 57.113 56.400 0.071 0.000 0.883 23 E CB 0.289 30.062 29.700 0.122 0.000 1.024 23 E HN 1.105 nan 8.360 nan 0.000 0.470 24 S N -0.027 115.667 115.700 -0.010 0.000 4.159 24 S HA -0.301 4.169 4.470 0.000 0.000 0.539 24 S C 0.512 175.134 174.600 0.037 0.000 1.863 24 S CA 1.289 59.481 58.200 -0.013 0.000 4.247 24 S CB -1.425 61.777 63.200 0.005 0.000 0.246 24 S HN 0.419 nan 8.310 nan 0.000 0.455 25 L N 3.074 124.332 121.223 0.059 0.000 3.131 25 L HA -0.104 4.236 4.340 0.000 0.000 0.307 25 L C 1.452 178.410 176.870 0.147 0.000 1.045 25 L CA 0.956 55.842 54.840 0.077 0.000 1.162 25 L CB -1.168 40.925 42.059 0.057 0.000 1.596 25 L HN 0.597 nan 8.230 nan 0.000 0.411 26 Q N 2.777 122.684 119.800 0.178 0.000 1.852 26 Q HA 0.146 4.486 4.340 0.000 0.000 0.760 26 Q C 1.267 177.339 176.000 0.120 0.000 0.968 26 Q CA 0.798 56.796 55.803 0.325 0.000 0.775 26 Q CB 0.163 29.024 28.738 0.205 0.000 3.102 26 Q HN 0.702 nan 8.270 nan 0.000 0.243 27 G N -0.106 108.731 108.800 0.062 0.000 2.564 27 G HA2 -0.334 3.626 3.960 0.000 0.000 0.309 27 G HA3 -0.334 3.626 3.960 0.000 0.000 0.309 27 G C -0.586 174.274 174.900 -0.066 0.000 1.320 27 G CA 0.778 45.876 45.100 -0.003 0.000 0.941 27 G HN 0.692 nan 8.290 nan 0.000 0.543 28 E N -2.202 117.966 120.200 -0.054 0.000 2.489 28 E HA 0.722 5.072 4.350 0.000 0.000 0.201 28 E C 1.546 178.125 176.600 -0.036 0.000 0.752 28 E CA 0.305 56.663 56.400 -0.070 0.000 0.948 28 E CB -0.324 29.338 29.700 -0.063 0.000 1.871 28 E HN 2.010 nan 8.360 nan 0.000 0.383 29 A N 0.272 123.074 122.820 -0.030 0.000 2.088 29 A HA -0.322 3.998 4.320 0.000 0.000 0.227 29 A C 1.759 179.337 177.584 -0.010 0.000 0.384 29 A CA 2.316 54.342 52.037 -0.017 0.000 1.099 29 A CB -2.707 16.285 19.000 -0.013 0.000 1.442 29 A HN 1.253 nan 8.150 nan 0.000 0.703 30 G N 1.469 110.265 108.800 -0.006 0.000 2.286 30 G HA2 0.103 4.063 3.960 0.000 0.000 0.296 30 G HA3 0.103 4.063 3.960 0.000 0.000 0.296 30 G C -0.075 174.829 174.900 0.008 0.000 0.511 30 G CA 0.682 45.785 45.100 0.006 0.000 1.791 30 G HN 0.817 nan 8.290 nan 0.000 0.473 31 D N 0.931 121.333 120.400 0.003 0.000 2.772 31 D HA -0.018 4.622 4.640 0.000 0.000 0.227 31 D C 0.783 177.089 176.300 0.009 0.000 1.114 31 D CA 0.938 54.940 54.000 0.003 0.000 0.832 31 D CB 0.821 41.620 40.800 -0.000 0.000 1.154 31 D HN 0.157 nan 8.370 nan 0.000 0.514 32 K N 1.263 121.670 120.400 0.011 0.000 2.098 32 K HA 0.430 4.750 4.320 0.000 0.000 0.258 32 K C -0.230 176.378 176.600 0.013 0.000 0.973 32 K CA -0.825 55.472 56.287 0.017 0.000 0.898 32 K CB 2.129 34.644 32.500 0.024 0.000 1.057 32 K HN 0.295 nan 8.250 nan 0.000 0.447 33 V N -0.301 119.623 119.914 0.016 0.000 2.443 33 V HA 0.535 4.656 4.120 0.000 0.000 0.293 33 V C -0.446 175.660 176.094 0.021 0.000 1.021 33 V CA -0.765 61.543 62.300 0.014 0.000 0.848 33 V CB 1.841 33.671 31.823 0.013 0.000 0.998 33 V HN 0.490 nan 8.190 nan 0.000 0.424 34 E N 3.235 123.448 120.200 0.022 0.000 2.222 34 E HA 0.492 4.842 4.350 0.000 0.000 0.267 34 E C 0.246 176.871 176.600 0.042 0.000 0.884 34 E CA -0.668 55.752 56.400 0.033 0.000 0.764 34 E CB 2.859 32.580 29.700 0.034 0.000 1.169 34 E HN 0.844 nan 8.360 nan 0.000 0.413 35 L N 2.395 123.653 121.223 0.057 0.000 1.877 35 L HA -0.077 4.263 4.340 0.000 0.000 0.239 35 L C -0.019 176.917 176.870 0.111 0.000 1.081 35 L CA 1.499 56.388 54.840 0.080 0.000 0.878 35 L CB 0.152 42.264 42.059 0.088 0.000 0.909 35 L HN 0.521 nan 8.230 nan 0.000 0.434 36 K N -3.992 116.504 120.400 0.161 0.000 3.042 36 K HA 0.178 4.498 4.320 0.000 0.000 0.351 36 K C -0.545 176.227 176.600 0.287 0.000 1.227 36 K CA 0.128 56.572 56.287 0.262 0.000 0.969 36 K CB 0.456 33.165 32.500 0.348 0.000 1.306 36 K HN 0.380 nan 8.250 nan 0.000 0.407 37 A N 2.212 125.191 122.820 0.264 0.000 1.988 37 A HA 0.420 4.740 4.320 0.000 0.000 0.198 37 A C -0.384 177.227 177.584 0.046 0.000 1.507 37 A CA 0.284 52.411 52.037 0.150 0.000 0.901 37 A CB 0.549 19.612 19.000 0.105 0.000 1.007 37 A HN 0.341 nan 8.150 nan 0.000 0.502 38 L N -0.623 120.623 121.223 0.037 0.000 2.403 38 L HA 0.810 5.150 4.340 0.000 0.000 0.253 38 L C -1.942 174.841 176.870 -0.146 0.000 1.045 38 L CA -0.773 53.912 54.840 -0.259 0.000 0.845 38 L CB 1.832 43.830 42.059 -0.101 0.000 1.447 38 L HN 0.779 nan 8.230 nan 0.000 0.411 39 F N 0.316 120.201 119.950 -0.109 0.000 2.945 39 F HA 0.427 4.954 4.527 0.000 0.000 0.336 39 F C -1.171 174.402 175.800 -0.378 0.000 1.122 39 F CA -0.965 56.968 58.000 -0.112 0.000 0.880 39 F CB 0.223 39.223 39.000 0.001 0.000 1.477 39 F HN 0.286 nan 8.300 nan 0.000 0.454 40 V N -0.466 119.199 119.914 -0.416 0.000 2.464 40 V HA 0.756 4.876 4.120 0.000 0.000 0.255 40 V C 0.195 175.691 176.094 -0.997 0.000 0.946 40 V CA 0.003 61.940 62.300 -0.605 0.000 0.988 40 V CB 0.529 32.078 31.823 -0.458 0.000 1.210 40 V HN 1.614 nan 8.190 nan 0.000 0.523 41 G N 1.460 109.888 108.800 -0.619 0.000 2.563 41 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 41 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 41 G C 1.157 175.948 174.900 -0.182 0.000 0.874 41 G CA 0.536 45.429 45.100 -0.345 0.000 1.642 41 G HN 2.235 nan 8.290 nan 0.000 0.483 42 G N 1.780 110.477 108.800 -0.173 0.000 2.164 42 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 42 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 42 G C 0.426 175.261 174.900 -0.109 0.000 1.031 42 G CA 0.303 45.357 45.100 -0.077 0.000 0.730 42 G HN 1.029 nan 8.290 nan 0.000 0.501 43 E N -2.127 117.966 120.200 -0.178 0.000 4.086 43 E HA -0.232 4.118 4.350 0.000 0.000 0.363 43 E C 0.792 177.280 176.600 -0.187 0.000 0.616 43 E CA 1.282 57.587 56.400 -0.159 0.000 1.293 43 E CB -0.987 28.660 29.700 -0.089 0.000 1.747 43 E HN 0.748 nan 8.360 nan 0.000 0.405 44 Q N 2.105 121.788 119.800 -0.194 0.000 2.684 44 Q HA 0.014 4.354 4.340 0.000 0.000 0.233 44 Q C -0.191 175.625 176.000 -0.306 0.000 1.352 44 Q CA 0.701 56.384 55.803 -0.199 0.000 0.872 44 Q CB -0.348 28.303 28.738 -0.145 0.000 1.674 44 Q HN 0.195 nan 8.270 nan 0.000 0.558 45 T N -1.434 112.921 114.554 -0.331 0.000 2.800 45 T HA 0.123 4.473 4.350 0.000 0.000 0.283 45 T C 0.130 174.411 174.700 -0.699 0.000 0.999 45 T CA -0.445 61.374 62.100 -0.467 0.000 1.176 45 T CB 0.356 68.979 68.868 -0.408 0.000 0.973 45 T HN 0.155 nan 8.240 nan 0.000 0.519 46 V N 4.880 124.256 119.914 -0.897 0.000 2.532 46 V HA 0.456 4.576 4.120 0.000 0.000 0.294 46 V C -0.456 175.034 176.094 -1.007 0.000 1.036 46 V CA -1.210 60.452 62.300 -1.063 0.000 0.876 46 V CB 0.798 31.952 31.823 -1.115 0.000 1.012 46 V HN 0.842 nan 8.190 nan 0.000 0.432 47 F N 1.261 120.976 119.950 -0.392 0.000 2.408 47 F HA 0.871 5.398 4.527 0.000 0.000 0.325 47 F C 1.185 176.872 175.800 -0.189 0.000 1.082 47 F CA -1.477 56.362 58.000 -0.269 0.000 1.032 47 F CB -0.209 38.697 39.000 -0.157 0.000 1.259 47 F HN 0.705 nan 8.300 nan 0.000 0.503 48 G N 0.617 109.493 108.800 0.128 0.000 3.455 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.225 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.225 48 G C 0.532 175.495 174.900 0.105 0.000 1.138 48 G CA 0.656 45.811 45.100 0.093 0.000 0.883 48 G HN 0.954 nan 8.290 nan 0.000 0.527 49 E N -0.425 119.837 120.200 0.104 0.000 4.773 49 E HA -0.452 3.899 4.350 0.000 0.000 0.186 49 E C 1.414 178.096 176.600 0.136 0.000 1.374 49 E CA 2.223 58.686 56.400 0.104 0.000 2.209 49 E CB -0.943 28.797 29.700 0.066 0.000 1.921 49 E HN 0.699 nan 8.360 nan 0.000 0.303 50 D N -0.077 120.406 120.400 0.139 0.000 2.378 50 D HA 0.034 4.674 4.640 0.000 0.000 0.222 50 D C 1.408 177.841 176.300 0.223 0.000 0.980 50 D CA 1.262 55.362 54.000 0.167 0.000 0.907 50 D CB 0.089 40.994 40.800 0.175 0.000 0.899 50 D HN 0.381 nan 8.370 nan 0.000 0.527 51 A N -0.837 122.111 122.820 0.213 0.000 2.108 51 A HA 0.353 4.673 4.320 0.000 0.000 0.206 51 A C 2.208 180.131 177.584 0.564 0.000 1.212 51 A CA 0.560 52.800 52.037 0.339 0.000 0.843 51 A CB -0.534 18.429 19.000 -0.062 0.000 0.902 51 A HN 0.251 nan 8.150 nan 0.000 0.477 52 G N 0.943 109.941 108.800 0.330 0.000 2.485 52 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 52 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 52 G C 1.503 176.547 174.900 0.241 0.000 1.115 52 G CA 1.288 46.541 45.100 0.254 0.000 0.751 52 G HN 0.593 nan 8.290 nan 0.000 0.567 53 K N -0.519 120.048 120.400 0.279 0.000 2.032 53 K HA -0.167 4.153 4.320 0.000 0.000 0.218 53 K C 0.613 177.231 176.600 0.030 0.000 1.054 53 K CA 1.191 57.558 56.287 0.133 0.000 0.941 53 K CB -0.366 32.219 32.500 0.142 0.000 0.720 53 K HN 0.417 nan 8.250 nan 0.000 0.449 54 Y N 0.814 121.164 120.300 0.083 0.000 2.299 54 Y HA 0.144 4.694 4.550 0.000 0.000 0.335 54 Y C 1.030 176.854 175.900 -0.126 0.000 1.287 54 Y CA -0.436 57.600 58.100 -0.107 0.000 1.424 54 Y CB 0.773 38.972 38.460 -0.434 0.000 1.326 54 Y HN 0.139 nan 8.280 nan 0.000 0.567 55 T N -2.087 112.456 114.554 -0.018 0.000 2.812 55 T HA 0.785 5.135 4.350 0.000 0.000 0.294 55 T C -1.248 173.418 174.700 -0.057 0.000 1.159 55 T CA -0.944 61.142 62.100 -0.023 0.000 1.008 55 T CB 1.132 69.997 68.868 -0.006 0.000 1.289 55 T HN 0.713 nan 8.240 nan 0.000 0.514 56 V N -0.899 118.999 119.914 -0.028 0.000 2.638 56 V HA 0.725 4.845 4.120 0.000 0.000 0.306 56 V C -1.135 174.951 176.094 -0.014 0.000 1.052 56 V CA -1.068 61.214 62.300 -0.030 0.000 0.885 56 V CB 1.345 33.153 31.823 -0.025 0.000 0.999 56 V HN 1.020 nan 8.190 nan 0.000 0.424 57 Q N 2.584 122.373 119.800 -0.018 0.000 2.307 57 Q HA 0.851 5.191 4.340 0.000 0.000 0.262 57 Q C -0.271 175.721 176.000 -0.013 0.000 0.961 57 Q CA -0.245 55.550 55.803 -0.012 0.000 0.882 57 Q CB 2.153 30.883 28.738 -0.013 0.000 1.264 57 Q HN 1.197 nan 8.270 nan 0.000 0.446 58 A N 2.729 125.545 122.820 -0.006 0.000 2.454 58 A HA 0.607 4.927 4.320 0.000 0.000 0.302 58 A C -1.101 176.482 177.584 -0.002 0.000 1.079 58 A CA -0.777 51.256 52.037 -0.006 0.000 0.731 58 A CB 1.489 20.487 19.000 -0.003 0.000 1.299 58 A HN 0.678 nan 8.150 nan 0.000 0.413 59 E N 0.929 121.125 120.200 -0.006 0.000 2.171 59 E HA 0.373 4.723 4.350 0.000 0.000 0.271 59 E C -0.916 175.680 176.600 -0.007 0.000 0.916 59 E CA -0.869 55.527 56.400 -0.007 0.000 0.774 59 E CB 2.169 31.861 29.700 -0.013 0.000 1.128 59 E HN 0.373 nan 8.360 nan 0.000 0.403 60 V N 4.518 124.427 119.914 -0.007 0.000 2.442 60 V HA -0.106 4.014 4.120 0.000 0.000 0.272 60 V C 1.391 177.450 176.094 -0.059 0.000 0.989 60 V CA 0.475 62.764 62.300 -0.019 0.000 1.123 60 V CB -0.067 31.742 31.823 -0.023 0.000 1.008 60 V HN 0.625 nan 8.190 nan 0.000 0.469 61 V N 3.856 123.747 119.914 -0.039 0.000 2.283 61 V HA -0.018 4.102 4.120 0.000 0.000 0.243 61 V C 0.875 176.924 176.094 -0.075 0.000 1.039 61 V CA 1.830 64.105 62.300 -0.041 0.000 1.016 61 V CB -0.185 31.634 31.823 -0.007 0.000 0.650 61 V HN 0.992 nan 8.190 nan 0.000 0.449 62 E N -2.222 117.930 120.200 -0.081 0.000 2.409 62 E HA 0.270 4.620 4.350 0.000 0.000 0.280 62 E C -1.639 174.919 176.600 -0.071 0.000 1.079 62 E CA -0.756 55.573 56.400 -0.118 0.000 0.840 62 E CB 1.193 30.894 29.700 0.002 0.000 1.309 62 E HN 0.333 nan 8.360 nan 0.000 0.447 63 H N 0.416 119.483 119.070 -0.004 0.000 2.551 63 H HA 0.515 5.071 4.556 0.000 0.000 0.321 63 H C -0.085 175.040 175.328 -0.338 0.000 1.028 63 H CA -0.137 55.842 56.048 -0.114 0.000 1.215 63 H CB 1.406 31.107 29.762 -0.102 0.000 1.414 63 H HN 0.580 nan 8.280 nan 0.000 0.480 64 G N 1.635 109.950 108.800 -0.809 0.000 2.537 64 G HA2 0.533 4.493 3.960 0.000 0.000 0.323 64 G HA3 0.533 4.493 3.960 0.000 0.000 0.323 64 G C -0.755 173.327 174.900 -1.363 0.000 1.207 64 G CA -0.834 43.387 45.100 -1.466 0.000 0.976 64 G HN 0.470 nan 8.290 nan 0.000 0.487 65 R N 0.244 120.321 120.500 -0.705 0.000 2.451 65 R HA 0.487 4.827 4.340 0.000 0.000 0.307 65 R C 0.787 177.025 176.300 -0.103 0.000 0.965 65 R CA -0.428 55.469 56.100 -0.338 0.000 0.865 65 R CB 0.972 31.143 30.300 -0.214 0.000 1.174 65 R HN 0.784 nan 8.270 nan 0.000 0.455 66 G N 2.392 111.212 108.800 0.033 0.000 2.846 66 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 66 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 66 G C -0.468 174.476 174.900 0.072 0.000 1.253 66 G CA -0.230 44.959 45.100 0.149 0.000 0.918 66 G HN 0.533 nan 8.290 nan 0.000 0.597 67 K N -0.146 120.308 120.400 0.090 0.000 2.349 67 K HA 0.267 4.587 4.320 0.000 0.000 0.288 67 K C 0.373 177.005 176.600 0.054 0.000 1.058 67 K CA -0.541 55.788 56.287 0.070 0.000 0.953 67 K CB 0.948 33.496 32.500 0.079 0.000 0.997 67 K HN 0.295 nan 8.250 nan 0.000 0.477 68 K N 4.589 125.012 120.400 0.038 0.000 2.491 68 K HA 0.047 4.367 4.320 0.000 0.000 0.279 68 K C -0.773 175.878 176.600 0.084 0.000 1.026 68 K CA 0.660 56.952 56.287 0.009 0.000 1.070 68 K CB -0.136 32.368 32.500 0.005 0.000 0.887 68 K HN 0.706 nan 8.250 nan 0.000 0.481 69 I N 4.559 125.161 120.570 0.053 0.000 2.693 69 I HA 0.278 4.448 4.170 0.000 0.000 0.303 69 I C -0.874 175.287 176.117 0.072 0.000 1.025 69 I CA -1.298 60.097 61.300 0.158 0.000 1.086 69 I CB 1.287 39.397 38.000 0.183 0.000 1.268 69 I HN 0.538 nan 8.210 nan 0.000 0.440 70 Y N 5.282 125.616 120.300 0.057 0.000 2.328 70 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 70 Y C 0.003 175.919 175.900 0.027 0.000 0.960 70 Y CA -0.633 57.492 58.100 0.042 0.000 1.134 70 Y CB 1.341 39.814 38.460 0.022 0.000 1.166 70 Y HN 0.238 nan 8.280 nan 0.000 0.464 71 I N 5.854 126.489 120.570 0.108 0.000 2.291 71 I HA 0.352 4.522 4.170 0.000 0.000 0.292 71 I C -0.185 175.970 176.117 0.064 0.000 1.064 71 I CA -0.313 61.023 61.300 0.059 0.000 1.269 71 I CB 0.287 38.285 38.000 -0.005 0.000 1.418 71 I HN 0.512 nan 8.210 nan 0.000 0.485 72 R N 5.978 126.518 120.500 0.067 0.000 2.664 72 R HA 0.682 5.022 4.340 0.000 0.000 0.286 72 R C -0.732 175.588 176.300 0.034 0.000 0.967 72 R CA -0.950 55.176 56.100 0.044 0.000 0.933 72 R CB 2.350 32.678 30.300 0.046 0.000 1.146 72 R HN 0.458 nan 8.270 nan 0.000 0.468 73 K N 1.094 121.496 120.400 0.003 0.000 2.395 73 K HA 0.489 4.809 4.320 0.000 0.000 0.245 73 K C -1.727 174.920 176.600 0.079 0.000 1.017 73 K CA -1.014 55.289 56.287 0.026 0.000 0.852 73 K CB 2.175 34.656 32.500 -0.030 0.000 1.311 73 K HN 0.493 nan 8.250 nan 0.000 0.452 74 Y N 0.514 120.822 120.300 0.013 0.000 2.337 74 Y HA 0.240 4.790 4.550 0.000 0.000 0.318 74 Y C -2.117 173.899 175.900 0.192 0.000 1.258 74 Y CA -0.752 57.384 58.100 0.061 0.000 1.132 74 Y CB 1.143 39.617 38.460 0.023 0.000 1.307 74 Y HN 0.401 nan 8.280 nan 0.000 0.428 75 K N 4.577 124.779 120.400 -0.330 0.000 2.426 75 K HA 0.572 4.892 4.320 0.000 0.000 0.254 75 K C -0.778 175.442 176.600 -0.633 0.000 0.936 75 K CA -0.868 55.156 56.287 -0.438 0.000 0.801 75 K CB 2.128 34.569 32.500 -0.099 0.000 1.139 75 K HN 0.723 nan 8.250 nan 0.000 0.424 76 S N 0.219 115.519 115.700 -0.666 0.000 2.586 76 S HA 0.506 4.976 4.470 0.000 0.000 0.274 76 S C 1.031 175.601 174.600 -0.049 0.000 1.281 76 S CA 0.348 58.409 58.200 -0.232 0.000 1.035 76 S CB 1.255 64.436 63.200 -0.032 0.000 0.962 76 S HN 0.922 nan 8.310 nan 0.000 0.512 77 G N 0.306 109.139 108.800 0.054 0.000 2.184 77 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 77 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 77 G C 0.329 175.248 174.900 0.031 0.000 0.975 77 G CA 0.232 45.357 45.100 0.042 0.000 0.642 77 G HN 1.589 nan 8.290 nan 0.000 0.536 78 V N -0.437 119.500 119.914 0.038 0.000 3.166 78 V HA 0.365 4.485 4.120 0.000 0.000 0.332 78 V C 1.243 177.395 176.094 0.097 0.000 1.434 78 V CA 1.361 63.681 62.300 0.034 0.000 1.121 78 V CB 0.115 31.923 31.823 -0.025 0.000 1.062 78 V HN 0.541 nan 8.190 nan 0.000 0.489 79 Q N 0.149 120.030 119.800 0.136 0.000 1.446 79 Q HA -0.317 4.023 4.340 0.000 0.000 0.323 79 Q C 0.440 176.606 176.000 0.277 0.000 0.917 79 Q CA 1.862 57.767 55.803 0.171 0.000 0.829 79 Q CB -1.285 27.530 28.738 0.129 0.000 3.620 79 Q HN 1.003 nan 8.270 nan 0.000 0.570 80 Y N 0.719 121.063 120.300 0.074 0.000 2.861 80 Y HA -0.267 4.283 4.550 0.000 0.000 0.091 80 Y C -0.450 175.537 175.900 0.144 0.000 1.957 80 Y CA 1.071 59.216 58.100 0.076 0.000 1.092 80 Y CB -0.353 38.124 38.460 0.028 0.000 1.742 80 Y HN 0.336 nan 8.280 nan 0.000 0.314 81 R N 5.323 125.713 120.500 -0.183 0.000 2.502 81 R HA 0.622 4.962 4.340 0.000 0.000 0.300 81 R C -0.999 175.149 176.300 -0.252 0.000 0.984 81 R CA -1.137 54.868 56.100 -0.157 0.000 0.882 81 R CB 1.757 32.042 30.300 -0.025 0.000 1.180 81 R HN 0.260 nan 8.270 nan 0.000 0.444 82 R N 2.536 122.875 120.500 -0.268 0.000 2.476 82 R HA 0.367 4.707 4.340 0.000 0.000 0.305 82 R C -0.709 175.549 176.300 -0.070 0.000 0.965 82 R CA -1.095 54.895 56.100 -0.183 0.000 0.867 82 R CB 2.199 32.355 30.300 -0.241 0.000 1.176 82 R HN 0.412 nan 8.270 nan 0.000 0.447 83 R N 1.178 121.663 120.500 -0.025 0.000 2.343 83 R HA 0.455 4.795 4.340 0.000 0.000 0.320 83 R C -1.154 175.169 176.300 0.039 0.000 0.956 83 R CA -0.201 55.920 56.100 0.035 0.000 0.836 83 R CB 1.154 31.486 30.300 0.054 0.000 1.151 83 R HN 0.776 nan 8.270 nan 0.000 0.450 84 T N 0.642 115.225 114.554 0.049 0.000 3.071 84 T HA 0.578 4.928 4.350 0.000 0.000 0.311 84 T C 0.068 174.739 174.700 -0.048 0.000 1.042 84 T CA -0.791 61.313 62.100 0.006 0.000 1.028 84 T CB 1.647 70.516 68.868 0.002 0.000 1.068 84 T HN 0.594 nan 8.240 nan 0.000 0.451 85 G N 1.294 110.014 108.800 -0.134 0.000 2.503 85 G HA2 0.550 4.511 3.960 0.000 0.000 0.257 85 G HA3 0.550 4.511 3.960 0.000 0.000 0.257 85 G C -0.708 174.131 174.900 -0.103 0.000 1.214 85 G CA -0.239 44.679 45.100 -0.303 0.000 0.839 85 G HN 1.220 nan 8.290 nan 0.000 0.559 86 H N -0.394 118.532 119.070 -0.241 0.000 3.003 86 H HA 0.672 5.228 4.556 0.000 0.000 0.327 86 H C -0.733 174.535 175.328 -0.101 0.000 1.353 86 H CA -1.003 54.969 56.048 -0.126 0.000 1.142 86 H CB 1.554 31.271 29.762 -0.074 0.000 1.864 86 H HN 0.757 nan 8.280 nan 0.000 0.529 87 R N 2.977 122.880 120.500 -0.996 0.000 3.599 87 R HA 0.135 4.475 4.340 0.000 0.000 0.310 87 R C -1.813 174.130 176.300 -0.596 0.000 1.004 87 R CA -0.710 55.049 56.100 -0.567 0.000 1.105 87 R CB -0.194 29.965 30.300 -0.236 0.000 1.350 87 R HN 0.586 nan 8.270 nan 0.000 0.412 88 Q N 3.420 122.960 119.800 -0.434 0.000 2.286 88 Q HA 0.172 4.512 4.340 0.000 0.000 0.267 88 Q C -0.490 175.497 176.000 -0.021 0.000 1.028 88 Q CA -0.323 55.403 55.803 -0.128 0.000 0.901 88 Q CB 0.739 29.549 28.738 0.121 0.000 1.183 88 Q HN 0.555 nan 8.270 nan 0.000 0.392 89 N N 3.421 122.082 118.700 -0.066 0.000 2.444 89 N HA 0.247 4.987 4.740 0.000 0.000 0.255 89 N C -0.532 174.988 175.510 0.018 0.000 1.255 89 N CA 0.270 53.251 53.050 -0.115 0.000 0.933 89 N CB 0.426 38.811 38.487 -0.170 0.000 1.143 89 N HN 0.494 nan 8.380 nan 0.000 0.453 90 F N -2.177 117.766 119.950 -0.011 0.000 2.894 90 F HA 0.707 5.234 4.527 0.000 0.000 0.332 90 F C -0.834 175.010 175.800 0.073 0.000 1.192 90 F CA -0.969 57.041 58.000 0.017 0.000 0.980 90 F CB 0.952 39.968 39.000 0.026 0.000 1.448 90 F HN 0.168 nan 8.300 nan 0.000 0.514 91 T N 1.033 116.002 114.554 0.691 0.000 2.991 91 T HA 0.725 5.075 4.350 0.000 0.000 0.303 91 T C -0.994 173.945 174.700 0.399 0.000 1.015 91 T CA -0.371 62.064 62.100 0.559 0.000 1.007 91 T CB 1.384 70.478 68.868 0.376 0.000 1.034 91 T HN 0.926 nan 8.240 nan 0.000 0.446 92 A N 3.347 126.356 122.820 0.315 0.000 2.328 92 A HA 0.808 5.128 4.320 0.000 0.000 0.284 92 A C 0.092 177.714 177.584 0.064 0.000 1.160 92 A CA -0.680 51.435 52.037 0.131 0.000 0.818 92 A CB -0.329 18.746 19.000 0.125 0.000 1.087 92 A HN 0.953 nan 8.150 nan 0.000 0.504 93 I N 0.073 120.659 120.570 0.027 0.000 2.476 93 I HA 0.470 4.640 4.170 0.000 0.000 0.281 93 I C -0.298 175.816 176.117 -0.005 0.000 1.040 93 I CA -0.780 60.529 61.300 0.015 0.000 1.094 93 I CB 1.496 39.512 38.000 0.026 0.000 1.219 93 I HN 0.545 nan 8.210 nan 0.000 0.450 94 K N 7.316 127.710 120.400 -0.010 0.000 2.382 94 K HA 0.291 4.611 4.320 0.000 0.000 0.286 94 K C -0.160 176.427 176.600 -0.022 0.000 1.062 94 K CA -0.394 55.881 56.287 -0.019 0.000 1.000 94 K CB 0.460 32.949 32.500 -0.019 0.000 0.954 94 K HN 0.602 nan 8.250 nan 0.000 0.470 95 I N 5.011 125.562 120.570 -0.031 0.000 2.779 95 I HA 0.033 4.203 4.170 0.000 0.000 0.285 95 I C 0.783 176.874 176.117 -0.042 0.000 1.134 95 I CA -0.028 61.250 61.300 -0.037 0.000 1.398 95 I CB 1.023 38.993 38.000 -0.051 0.000 1.404 95 I HN 0.776 nan 8.210 nan 0.000 0.587 96 L N 2.611 123.809 121.223 -0.041 0.000 4.478 96 L HA 0.281 4.621 4.340 0.000 0.000 0.444 96 L C 0.942 177.790 176.870 -0.035 0.000 1.013 96 L CA 0.409 55.226 54.840 -0.038 0.000 1.688 96 L CB -0.467 41.576 42.059 -0.026 0.000 1.834 96 L HN 0.723 nan 8.230 nan 0.000 0.629 97 G N 1.265 110.043 108.800 -0.036 0.000 2.852 97 G HA2 0.041 4.001 3.960 0.000 0.000 0.228 97 G HA3 0.041 4.001 3.960 0.000 0.000 0.228 97 G C 0.687 175.568 174.900 -0.031 0.000 1.227 97 G CA 0.188 45.267 45.100 -0.034 0.000 0.854 97 G HN 0.282 nan 8.290 nan 0.000 0.573 98 I N 0.000 120.552 120.570 -0.030 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 98 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494