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 3aeg_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.597 174.600 -0.006 0.000 1.055 35 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 36 S N 1.681 117.378 115.700 -0.004 0.000 2.611 36 S HA 0.145 4.614 4.470 -0.000 0.000 0.317 36 S C -0.257 174.342 174.600 -0.001 0.000 1.208 36 S CA 0.163 58.363 58.200 -0.001 0.000 1.217 36 S CB -0.909 62.291 63.200 -0.000 0.000 1.085 36 S HN 0.396 nan 8.310 nan 0.000 0.529 37 K N 4.508 124.909 120.400 0.002 0.000 2.054 37 K HA 0.173 4.492 4.320 -0.000 0.000 0.242 37 K C 1.026 177.633 176.600 0.013 0.000 1.157 37 K CA 0.019 56.308 56.287 0.004 0.000 1.079 37 K CB 0.134 32.639 32.500 0.008 0.000 1.331 37 K HN 0.640 nan 8.250 nan 0.000 0.317 38 A N 2.021 124.846 122.820 0.008 0.000 1.909 38 A HA 0.091 4.411 4.320 -0.000 0.000 0.210 38 A C 2.121 179.720 177.584 0.025 0.000 1.273 38 A CA 0.870 52.915 52.037 0.012 0.000 0.654 38 A CB -0.244 18.756 19.000 0.000 0.000 0.945 38 A HN 0.585 nan 8.150 nan 0.000 0.471 39 A N 0.396 123.228 122.820 0.021 0.000 1.968 39 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 39 A C 2.432 180.061 177.584 0.075 0.000 1.169 39 A CA 2.051 54.116 52.037 0.048 0.000 0.638 39 A CB -0.784 18.227 19.000 0.018 0.000 0.812 39 A HN 0.892 nan 8.150 nan 0.000 0.446 40 S N -0.051 115.671 115.700 0.037 0.000 2.387 40 S HA -0.036 4.433 4.470 -0.000 0.000 0.226 40 S C 1.880 176.551 174.600 0.119 0.000 1.026 40 S CA 1.225 59.452 58.200 0.045 0.000 0.972 40 S CB -0.626 62.566 63.200 -0.014 0.000 0.814 40 S HN 0.423 nan 8.310 nan 0.000 0.477 41 L N 0.907 122.177 121.223 0.079 0.000 2.093 41 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 41 L C 3.013 179.899 176.870 0.027 0.000 1.085 41 L CA 1.778 56.657 54.840 0.065 0.000 0.755 41 L CB -0.652 41.437 42.059 0.049 0.000 0.904 41 L HN 0.568 nan 8.230 nan 0.000 0.435 42 H N -1.278 117.733 119.070 -0.099 0.000 2.389 42 H HA -0.269 4.287 4.556 -0.000 0.000 0.299 42 H C 2.116 177.262 175.328 -0.304 0.000 1.081 42 H CA 1.837 57.704 56.048 -0.301 0.000 1.345 42 H CB -0.048 29.534 29.762 -0.301 0.000 1.393 42 H HN 0.481 nan 8.280 nan 0.000 0.520 43 W N 2.168 123.231 121.300 -0.394 0.000 2.358 43 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 43 W C 2.242 178.596 176.519 -0.275 0.000 1.208 43 W CA 2.383 59.510 57.345 -0.364 0.000 1.274 43 W CB -0.305 29.040 29.460 -0.192 0.000 1.138 43 W HN 0.051 nan 8.180 nan 0.000 0.515 44 T N -0.338 114.226 114.554 0.018 0.000 2.777 44 T HA -0.122 4.227 4.350 -0.000 0.000 0.266 44 T C 1.917 176.490 174.700 -0.212 0.000 1.040 44 T CA 1.634 63.681 62.100 -0.089 0.000 1.141 44 T CB -1.233 67.686 68.868 0.084 0.000 0.868 44 T HN 0.353 nan 8.240 nan 0.000 0.444 45 G N 1.372 110.039 108.800 -0.222 0.000 2.442 45 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 45 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 45 G C 1.448 176.268 174.900 -0.133 0.000 1.141 45 G CA 0.792 45.788 45.100 -0.173 0.000 0.763 45 G HN 0.534 nan 8.290 nan 0.000 0.554 46 E N -0.103 119.844 120.200 -0.422 0.000 2.107 46 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 46 E C 2.785 179.292 176.600 -0.155 0.000 0.982 46 E CA 0.410 56.675 56.400 -0.225 0.000 0.809 46 E CB 0.037 29.452 29.700 -0.476 0.000 0.756 46 E HN 0.183 nan 8.360 nan 0.000 0.459 47 R N 0.401 120.696 120.500 -0.342 0.000 2.090 47 R HA -0.026 4.313 4.340 -0.000 0.000 0.228 47 R C 2.369 178.598 176.300 -0.118 0.000 1.110 47 R CA 0.605 56.532 56.100 -0.287 0.000 0.973 47 R CB -0.870 29.143 30.300 -0.478 0.000 0.869 47 R HN 0.120 nan 8.270 nan 0.000 0.440 48 V N 1.743 121.612 119.914 -0.075 0.000 2.295 48 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 48 V C 2.615 178.731 176.094 0.038 0.000 1.049 48 V CA 1.981 64.278 62.300 -0.004 0.000 1.024 48 V CB -0.702 31.136 31.823 0.025 0.000 0.648 48 V HN 0.196 nan 8.190 nan 0.000 0.447 49 V N -2.724 117.251 119.914 0.101 0.000 2.667 49 V HA -0.124 3.995 4.120 -0.000 0.000 0.252 49 V C 2.340 178.478 176.094 0.074 0.000 1.065 49 V CA 2.133 64.503 62.300 0.117 0.000 1.083 49 V CB -0.510 31.432 31.823 0.198 0.000 0.692 49 V HN 0.449 nan 8.190 nan 0.000 0.468 50 S N 1.128 116.879 115.700 0.086 0.000 2.371 50 S HA -0.126 4.343 4.470 -0.000 0.000 0.224 50 S C 1.952 176.518 174.600 -0.056 0.000 1.029 50 S CA 1.765 59.969 58.200 0.008 0.000 0.978 50 S CB -0.365 62.878 63.200 0.072 0.000 0.833 50 S HN 0.895 nan 8.310 nan 0.000 0.466 51 V N -0.182 119.712 119.914 -0.034 0.000 2.667 51 V HA 0.074 4.194 4.120 -0.000 0.000 0.252 51 V C 2.177 178.254 176.094 -0.028 0.000 1.065 51 V CA 1.250 63.529 62.300 -0.035 0.000 1.083 51 V CB -0.824 30.982 31.823 -0.029 0.000 0.692 51 V HN 0.396 nan 8.190 nan 0.000 0.468 52 L N -0.296 120.916 121.223 -0.018 0.000 2.027 52 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 52 L C 2.318 179.172 176.870 -0.026 0.000 1.074 52 L CA 2.092 56.925 54.840 -0.010 0.000 0.745 52 L CB -0.589 41.475 42.059 0.008 0.000 0.898 52 L HN 0.397 nan 8.230 nan 0.000 0.433 53 L N -1.120 120.072 121.223 -0.052 0.000 2.083 53 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 53 L C 2.223 179.041 176.870 -0.087 0.000 1.083 53 L CA 1.594 56.383 54.840 -0.085 0.000 0.752 53 L CB -0.637 41.320 42.059 -0.171 0.000 0.899 53 L HN 0.327 nan 8.230 nan 0.000 0.433 54 L N -0.517 120.655 121.223 -0.086 0.000 2.141 54 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 54 L C 2.190 179.032 176.870 -0.046 0.000 1.094 54 L CA 1.919 56.718 54.840 -0.069 0.000 0.763 54 L CB -1.109 40.914 42.059 -0.061 0.000 0.908 54 L HN 0.276 nan 8.230 nan 0.000 0.437 55 G N -1.285 107.495 108.800 -0.033 0.000 2.712 55 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 55 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 55 G C 1.444 176.337 174.900 -0.011 0.000 1.142 55 G CA 0.397 45.486 45.100 -0.018 0.000 0.789 55 G HN 0.405 nan 8.290 nan 0.000 0.535 56 L N -0.187 121.026 121.223 -0.017 0.000 2.477 56 L HA 0.309 4.649 4.340 -0.000 0.000 0.220 56 L C 2.501 179.367 176.870 -0.007 0.000 1.106 56 L CA -0.049 54.787 54.840 -0.006 0.000 0.851 56 L CB 0.030 42.087 42.059 -0.003 0.000 0.994 56 L HN 0.152 nan 8.230 nan 0.000 0.462 57 L N 0.602 121.811 121.223 -0.025 0.000 2.056 57 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 57 L C -0.116 176.748 176.870 -0.010 0.000 1.078 57 L CA 1.167 55.988 54.840 -0.031 0.000 0.749 57 L CB -1.467 40.555 42.059 -0.062 0.000 0.901 57 L HN 0.259 nan 8.230 nan 0.000 0.433 58 P HA -0.029 nan 4.420 nan 0.000 0.224 58 P C 1.303 178.650 177.300 0.079 0.000 1.157 58 P CA 1.221 64.337 63.100 0.027 0.000 0.799 58 P CB 0.211 31.910 31.700 -0.001 0.000 0.809 59 A N 0.867 123.713 122.820 0.044 0.000 1.930 59 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 59 A C 2.427 180.036 177.584 0.041 0.000 1.175 59 A CA 1.754 53.814 52.037 0.039 0.000 0.627 59 A CB -1.382 17.632 19.000 0.022 0.000 0.815 59 A HN 0.215 nan 8.150 nan 0.000 0.443 60 A N -1.878 120.968 122.820 0.044 0.000 2.014 60 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 60 A C 2.056 179.667 177.584 0.046 0.000 1.163 60 A CA 1.439 53.496 52.037 0.033 0.000 0.652 60 A CB -0.623 18.391 19.000 0.023 0.000 0.808 60 A HN 0.688 nan 8.150 nan 0.000 0.449 61 Y N 0.062 120.332 120.300 -0.050 0.000 2.206 61 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 61 Y C 1.849 177.726 175.900 -0.038 0.000 1.123 61 Y CA 1.686 59.752 58.100 -0.057 0.000 1.142 61 Y CB -0.124 38.294 38.460 -0.071 0.000 1.006 61 Y HN 0.187 nan 8.280 nan 0.000 0.518 62 L N -0.217 121.036 121.223 0.050 0.000 2.179 62 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 62 L C 0.351 177.185 176.870 -0.060 0.000 1.096 62 L CA 1.037 55.864 54.840 -0.021 0.000 0.779 62 L CB -0.184 41.913 42.059 0.063 0.000 0.922 62 L HN 0.131 nan 8.230 nan 0.000 0.443 63 N N 0.035 118.715 118.700 -0.034 0.000 2.844 63 N HA 0.199 4.938 4.740 -0.000 0.000 0.268 63 N C -2.666 172.825 175.510 -0.031 0.000 1.574 63 N CA -1.781 51.250 53.050 -0.032 0.000 0.838 63 N CB 0.884 39.365 38.487 -0.010 0.000 1.177 63 N HN -0.157 nan 8.380 nan 0.000 0.495 64 P HA 0.268 nan 4.420 nan 0.000 0.284 64 P C -0.486 176.797 177.300 -0.029 0.000 1.343 64 P CA -0.435 62.638 63.100 -0.044 0.000 0.826 64 P CB 0.116 31.771 31.700 -0.075 0.000 0.956 65 C N -0.115 119.180 119.300 -0.009 0.000 3.171 65 C HA 0.524 4.984 4.460 -0.000 0.000 0.308 65 C C 1.737 176.741 174.990 0.024 0.000 1.334 65 C CA -0.607 58.412 59.018 0.000 0.000 1.473 65 C CB 1.243 28.985 27.740 0.003 0.000 1.866 65 C HN 0.401 nan 8.230 nan 0.000 0.465 66 S N -0.269 115.450 115.700 0.031 0.000 2.660 66 S HA 0.155 4.625 4.470 -0.000 0.000 0.228 66 S C 1.453 176.167 174.600 0.189 0.000 0.966 66 S CA 1.137 59.384 58.200 0.079 0.000 0.940 66 S CB -0.551 62.681 63.200 0.053 0.000 0.773 66 S HN 1.149 nan 8.310 nan 0.000 0.535 67 A N 0.210 123.107 122.820 0.128 0.000 2.035 67 A HA 0.338 4.657 4.320 -0.000 0.000 0.208 67 A C 1.803 179.475 177.584 0.147 0.000 1.206 67 A CA 0.298 52.420 52.037 0.143 0.000 0.773 67 A CB -0.372 18.666 19.000 0.064 0.000 0.878 67 A HN 0.553 nan 8.150 nan 0.000 0.469 68 M N 0.170 119.827 119.600 0.094 0.000 2.419 68 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 68 M C 1.117 177.460 176.300 0.073 0.000 1.082 68 M CA 1.123 56.466 55.300 0.072 0.000 1.119 68 M CB -0.257 32.366 32.600 0.038 0.000 1.398 68 M HN 0.357 nan 8.290 nan 0.000 0.453 69 D N -0.979 119.461 120.400 0.067 0.000 2.097 69 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 69 D C 1.679 177.956 176.300 -0.039 0.000 0.989 69 D CA 1.648 55.639 54.000 -0.015 0.000 0.827 69 D CB -0.181 40.563 40.800 -0.094 0.000 0.966 69 D HN 0.424 nan 8.370 nan 0.000 0.456 70 Y N 1.329 121.660 120.300 0.051 0.000 2.220 70 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 70 Y C 2.860 178.820 175.900 0.100 0.000 1.129 70 Y CA 1.274 59.415 58.100 0.069 0.000 1.161 70 Y CB -0.421 38.077 38.460 0.063 0.000 0.997 70 Y HN -0.021 nan 8.280 nan 0.000 0.522 71 S N -0.162 115.675 115.700 0.228 0.000 2.399 71 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 71 S C 1.958 176.623 174.600 0.109 0.000 1.022 71 S CA 1.278 59.568 58.200 0.149 0.000 0.983 71 S CB -0.852 62.410 63.200 0.103 0.000 0.803 71 S HN 0.353 nan 8.310 nan 0.000 0.480 72 L N 2.024 123.298 121.223 0.085 0.000 2.056 72 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 72 L C 2.711 179.623 176.870 0.071 0.000 1.078 72 L CA 1.585 56.456 54.840 0.051 0.000 0.749 72 L CB -1.226 40.846 42.059 0.023 0.000 0.901 72 L HN 0.359 nan 8.230 nan 0.000 0.433 73 A N -0.759 122.120 122.820 0.098 0.000 1.969 73 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 73 A C 2.409 180.178 177.584 0.308 0.000 1.169 73 A CA 1.585 53.713 52.037 0.152 0.000 0.635 73 A CB -0.956 18.090 19.000 0.075 0.000 0.810 73 A HN 0.531 nan 8.150 nan 0.000 0.445 74 A N -0.156 122.849 122.820 0.308 0.000 1.873 74 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 74 A C 2.492 180.085 177.584 0.014 0.000 1.186 74 A CA 1.911 54.060 52.037 0.187 0.000 0.616 74 A CB -0.970 18.124 19.000 0.158 0.000 0.823 74 A HN 0.987 nan 8.150 nan 0.000 0.442 75 A N -0.984 121.859 122.820 0.038 0.000 1.929 75 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 75 A C 2.070 179.671 177.584 0.028 0.000 1.176 75 A CA 1.490 53.534 52.037 0.011 0.000 0.628 75 A CB -0.515 18.492 19.000 0.011 0.000 0.816 75 A HN 0.447 nan 8.150 nan 0.000 0.444 76 L N 0.406 121.655 121.223 0.044 0.000 2.083 76 L HA -0.125 4.214 4.340 -0.000 0.000 0.209 76 L C 2.781 179.699 176.870 0.079 0.000 1.083 76 L CA 2.571 57.445 54.840 0.056 0.000 0.752 76 L CB -0.514 41.574 42.059 0.048 0.000 0.899 76 L HN 0.611 nan 8.230 nan 0.000 0.433 77 T N -4.175 110.416 114.554 0.063 0.000 3.009 77 T HA -0.063 4.286 4.350 -0.000 0.000 0.258 77 T C 1.964 176.627 174.700 -0.062 0.000 1.063 77 T CA 0.693 62.816 62.100 0.038 0.000 1.139 77 T CB -0.456 68.464 68.868 0.087 0.000 0.890 77 T HN 0.252 nan 8.240 nan 0.000 0.471 78 L N 0.249 121.377 121.223 -0.158 0.000 2.044 78 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 78 L C 2.822 179.547 176.870 -0.241 0.000 1.075 78 L CA 1.853 56.473 54.840 -0.366 0.000 0.747 78 L CB -0.392 41.393 42.059 -0.457 0.000 0.903 78 L HN 0.387 nan 8.230 nan 0.000 0.435 79 H N -0.846 118.163 119.070 -0.102 0.000 2.421 79 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 79 H C 1.931 177.298 175.328 0.065 0.000 1.087 79 H CA 1.643 57.715 56.048 0.041 0.000 1.330 79 H CB -0.052 29.731 29.762 0.035 0.000 1.388 79 H HN 0.334 nan 8.280 nan 0.000 0.526 80 G N -1.377 107.493 108.800 0.117 0.000 2.403 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 80 G C 1.556 176.490 174.900 0.057 0.000 1.154 80 G CA 0.920 46.070 45.100 0.084 0.000 0.784 80 G HN 0.540 nan 8.290 nan 0.000 0.538 81 H N -1.053 117.981 119.070 -0.060 0.000 2.363 81 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 81 H C 2.041 177.413 175.328 0.072 0.000 1.074 81 H CA 1.462 57.478 56.048 -0.053 0.000 1.354 81 H CB -0.093 29.562 29.762 -0.179 0.000 1.397 81 H HN 0.344 nan 8.280 nan 0.000 0.516 82 W N 0.763 122.057 121.300 -0.009 0.000 2.595 82 W HA 0.183 4.843 4.660 -0.000 0.000 0.257 82 W C 2.334 178.766 176.519 -0.145 0.000 1.267 82 W CA 0.941 58.257 57.345 -0.048 0.000 1.300 82 W CB -1.025 28.442 29.460 0.012 0.000 1.120 82 W HN 0.369 nan 8.180 nan 0.000 0.618 83 G N 0.779 109.581 108.800 0.002 0.000 2.464 83 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 83 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 83 G C 1.332 176.218 174.900 -0.023 0.000 1.218 83 G CA 1.032 46.081 45.100 -0.084 0.000 0.794 83 G HN -0.014 nan 8.290 nan 0.000 0.542 84 I N 2.272 122.831 120.570 -0.017 0.000 2.567 84 I HA -0.079 4.091 4.170 -0.000 0.000 0.257 84 I C 2.948 179.046 176.117 -0.032 0.000 1.184 84 I CA 1.137 62.432 61.300 -0.009 0.000 1.451 84 I CB -1.586 36.412 38.000 -0.003 0.000 1.089 84 I HN 0.244 nan 8.210 nan 0.000 0.441 85 G N 0.849 109.611 108.800 -0.063 0.000 2.446 85 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 85 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 85 G C 1.523 176.420 174.900 -0.005 0.000 1.168 85 G CA 0.337 45.408 45.100 -0.047 0.000 0.771 85 G HN 0.343 nan 8.290 nan 0.000 0.551 86 Q N 0.196 119.999 119.800 0.005 0.000 2.119 86 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 86 Q C 2.979 178.942 176.000 -0.061 0.000 0.972 86 Q CA 1.029 56.821 55.803 -0.019 0.000 0.847 86 Q CB -0.709 28.015 28.738 -0.023 0.000 0.903 86 Q HN 0.443 nan 8.270 nan 0.000 0.433 87 V N 0.442 120.338 119.914 -0.029 0.000 2.343 87 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 87 V C 2.494 178.595 176.094 0.012 0.000 1.051 87 V CA 1.364 63.664 62.300 -0.001 0.000 1.036 87 V CB -0.716 31.177 31.823 0.117 0.000 0.654 87 V HN 0.076 nan 8.190 nan 0.000 0.451 88 V N 1.058 120.986 119.914 0.022 0.000 2.307 88 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 88 V C 2.721 178.813 176.094 -0.004 0.000 1.045 88 V CA 2.439 64.758 62.300 0.033 0.000 1.024 88 V CB -1.251 30.583 31.823 0.019 0.000 0.651 88 V HN 0.792 nan 8.190 nan 0.000 0.449 89 T N -2.863 111.673 114.554 -0.031 0.000 3.077 89 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 89 T C 1.359 176.008 174.700 -0.084 0.000 1.146 89 T CA 1.297 63.372 62.100 -0.042 0.000 1.091 89 T CB -0.222 68.627 68.868 -0.031 0.000 0.892 89 T HN 0.419 nan 8.240 nan 0.000 0.533 90 D N 0.629 120.930 120.400 -0.167 0.000 2.394 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 90 D C 1.820 177.972 176.300 -0.247 0.000 1.028 90 D CA 0.890 54.702 54.000 -0.314 0.000 0.937 90 D CB -0.193 40.215 40.800 -0.654 0.000 1.072 90 D HN 0.490 nan 8.370 nan 0.000 0.457 91 Y N 0.845 121.148 120.300 0.005 0.000 2.243 91 Y HA 0.043 4.592 4.550 -0.000 0.000 0.293 91 Y C 1.194 177.096 175.900 0.003 0.000 1.124 91 Y CA -0.099 58.003 58.100 0.004 0.000 1.159 91 Y CB 0.026 38.489 38.460 0.004 0.000 1.008 91 Y HN -0.266 nan 8.280 nan 0.000 0.527 92 V N 3.890 123.890 119.914 0.144 0.000 2.421 92 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 92 V C -0.087 176.036 176.094 0.048 0.000 1.031 92 V CA -0.263 62.088 62.300 0.084 0.000 1.032 92 V CB -0.054 31.808 31.823 0.064 0.000 1.009 92 V HN 0.174 nan 8.190 nan 0.000 0.477 93 R N 3.986 124.512 120.500 0.043 0.000 2.343 93 R HA 0.807 5.147 4.340 -0.000 0.000 0.320 93 R C 0.166 176.479 176.300 0.021 0.000 0.956 93 R CA -0.390 55.727 56.100 0.027 0.000 0.836 93 R CB 1.672 31.988 30.300 0.027 0.000 1.151 93 R HN 0.933 nan 8.270 nan 0.000 0.450 94 G N 1.163 109.973 108.800 0.015 0.000 2.402 94 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.301 94 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.301 94 G C -0.249 174.657 174.900 0.010 0.000 1.615 94 G CA -0.544 44.564 45.100 0.013 0.000 0.889 94 G HN 0.398 nan 8.290 nan 0.000 0.647 95 D N 0.604 121.009 120.400 0.008 0.000 2.149 95 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 95 D C 2.229 178.534 176.300 0.008 0.000 0.972 95 D CA 1.693 55.697 54.000 0.007 0.000 0.835 95 D CB 0.368 41.171 40.800 0.005 0.000 0.966 95 D HN 0.511 nan 8.370 nan 0.000 0.476 96 A N 0.050 122.876 122.820 0.009 0.000 2.035 96 A HA 0.162 4.482 4.320 -0.000 0.000 0.208 96 A C 2.153 179.744 177.584 0.012 0.000 1.206 96 A CA -0.136 51.907 52.037 0.010 0.000 0.773 96 A CB -0.295 18.710 19.000 0.009 0.000 0.878 96 A HN 0.237 nan 8.150 nan 0.000 0.469 97 L N -0.661 120.569 121.223 0.013 0.000 2.217 97 L HA -0.122 4.217 4.340 -0.000 0.000 0.211 97 L C 2.605 179.486 176.870 0.018 0.000 1.107 97 L CA 1.434 56.283 54.840 0.015 0.000 0.783 97 L CB -0.032 42.037 42.059 0.017 0.000 0.919 97 L HN 0.517 nan 8.230 nan 0.000 0.442 98 Q N 0.222 120.032 119.800 0.017 0.000 2.046 98 Q HA -0.272 4.068 4.340 -0.000 0.000 0.200 98 Q C 2.192 178.203 176.000 0.018 0.000 0.975 98 Q CA 1.843 57.656 55.803 0.017 0.000 0.836 98 Q CB -0.063 28.682 28.738 0.012 0.000 0.896 98 Q HN 0.259 nan 8.270 nan 0.000 0.428 99 K N -0.815 119.595 120.400 0.017 0.000 2.097 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 99 K C 1.859 178.473 176.600 0.024 0.000 1.049 99 K CA 1.166 57.464 56.287 0.020 0.000 0.933 99 K CB -0.234 32.276 32.500 0.017 0.000 0.717 99 K HN 0.275 nan 8.250 nan 0.000 0.442 100 A N 0.909 123.742 122.820 0.022 0.000 1.930 100 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 100 A C 2.255 179.855 177.584 0.027 0.000 1.175 100 A CA 1.711 53.761 52.037 0.022 0.000 0.627 100 A CB -0.579 18.431 19.000 0.017 0.000 0.815 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 A N -0.315 122.521 122.820 0.026 0.000 1.929 101 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 101 A C 2.089 179.695 177.584 0.037 0.000 1.176 101 A CA 1.486 53.541 52.037 0.029 0.000 0.628 101 A CB -0.320 18.697 19.000 0.028 0.000 0.816 101 A HN 0.362 nan 8.150 nan 0.000 0.444 102 K N -0.034 120.388 120.400 0.036 0.000 2.063 102 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 102 K C 2.233 178.881 176.600 0.081 0.000 1.048 102 K CA 1.465 57.782 56.287 0.049 0.000 0.928 102 K CB -0.509 32.017 32.500 0.043 0.000 0.713 102 K HN 0.466 nan 8.250 nan 0.000 0.442 103 A N 0.770 123.629 122.820 0.066 0.000 1.898 103 A HA 0.019 4.338 4.320 -0.000 0.000 0.214 103 A C 2.466 180.094 177.584 0.073 0.000 1.183 103 A CA 1.600 53.680 52.037 0.071 0.000 0.622 103 A CB -0.851 18.179 19.000 0.051 0.000 0.824 103 A HN 0.375 nan 8.150 nan 0.000 0.444 104 G N -0.032 108.801 108.800 0.055 0.000 2.432 104 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 104 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 104 G C 1.478 176.416 174.900 0.063 0.000 1.135 104 G CA 1.312 46.439 45.100 0.044 0.000 0.767 104 G HN 0.510 nan 8.290 nan 0.000 0.550 105 L N -0.053 121.221 121.223 0.085 0.000 2.095 105 L HA 0.221 4.561 4.340 -0.000 0.000 0.204 105 L C 2.440 179.442 176.870 0.220 0.000 1.080 105 L CA 1.281 56.194 54.840 0.121 0.000 0.759 105 L CB -0.542 41.559 42.059 0.070 0.000 0.914 105 L HN 0.150 nan 8.230 nan 0.000 0.439 106 L N 0.262 121.632 121.223 0.245 0.000 2.042 106 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 106 L C 2.500 179.440 176.870 0.117 0.000 1.076 106 L CA 2.122 57.085 54.840 0.205 0.000 0.749 106 L CB -1.155 40.994 42.059 0.149 0.000 0.893 106 L HN 0.311 nan 8.230 nan 0.000 0.432 107 A N -0.718 122.181 122.820 0.132 0.000 1.902 107 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 107 A C 2.347 180.073 177.584 0.235 0.000 1.181 107 A CA 1.933 54.078 52.037 0.180 0.000 0.623 107 A CB -0.988 18.088 19.000 0.126 0.000 0.818 107 A HN 0.507 nan 8.150 nan 0.000 0.443 108 L N -0.524 120.787 121.223 0.145 0.000 2.141 108 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 108 L C 2.529 179.506 176.870 0.178 0.000 1.094 108 L CA 1.666 56.586 54.840 0.132 0.000 0.763 108 L CB -0.091 42.012 42.059 0.074 0.000 0.908 108 L HN 0.327 nan 8.230 nan 0.000 0.437 109 S N -0.383 115.417 115.700 0.167 0.000 2.371 109 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 109 S C 2.070 176.738 174.600 0.112 0.000 1.029 109 S CA 0.953 59.228 58.200 0.126 0.000 0.978 109 S CB -0.265 62.977 63.200 0.071 0.000 0.833 109 S HN 0.627 nan 8.310 nan 0.000 0.466 110 A N 0.787 123.671 122.820 0.106 0.000 1.902 110 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 110 A C 1.815 179.467 177.584 0.113 0.000 1.181 110 A CA 1.236 53.334 52.037 0.102 0.000 0.623 110 A CB -0.882 18.154 19.000 0.061 0.000 0.818 110 A HN 0.461 nan 8.150 nan 0.000 0.443 111 F N 0.716 120.697 119.950 0.051 0.000 2.293 111 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 111 F C 2.640 178.465 175.800 0.041 0.000 1.086 111 F CA 1.832 59.852 58.000 0.034 0.000 1.375 111 F CB -0.339 38.671 39.000 0.017 0.000 1.045 111 F HN 0.172 nan 8.300 nan 0.000 0.516 112 T N -0.428 114.263 114.554 0.227 0.000 2.732 112 T HA -0.184 4.166 4.350 -0.000 0.000 0.261 112 T C 1.731 176.519 174.700 0.147 0.000 1.040 112 T CA 1.166 63.362 62.100 0.159 0.000 1.145 112 T CB -0.660 68.294 68.868 0.143 0.000 0.866 112 T HN 0.225 nan 8.240 nan 0.000 0.427 113 F N 2.288 122.249 119.950 0.018 0.000 2.216 113 F HA 0.090 4.617 4.527 -0.000 0.000 0.300 113 F C 2.354 178.164 175.800 0.018 0.000 1.085 113 F CA 0.702 58.705 58.000 0.005 0.000 1.326 113 F CB -0.570 38.416 39.000 -0.024 0.000 1.027 113 F HN 0.130 nan 8.300 nan 0.000 0.497 114 A N 0.175 122.946 122.820 -0.081 0.000 1.930 114 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 114 A C 2.494 180.019 177.584 -0.099 0.000 1.175 114 A CA 1.509 53.443 52.037 -0.172 0.000 0.627 114 A CB -1.720 17.167 19.000 -0.188 0.000 0.815 114 A HN 0.474 nan 8.150 nan 0.000 0.443 115 G N -0.327 108.455 108.800 -0.029 0.000 2.408 115 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 115 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 115 G C 1.530 176.503 174.900 0.121 0.000 1.150 115 G CA 0.929 46.066 45.100 0.063 0.000 0.776 115 G HN 0.420 nan 8.290 nan 0.000 0.542 116 L N -0.102 121.122 121.223 0.002 0.000 2.093 116 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 116 L C 2.875 179.706 176.870 -0.065 0.000 1.085 116 L CA 0.462 55.287 54.840 -0.025 0.000 0.755 116 L CB -0.337 41.681 42.059 -0.069 0.000 0.904 116 L HN 0.232 nan 8.230 nan 0.000 0.435 117 C N -1.428 117.765 119.300 -0.179 0.000 2.450 117 C HA -0.173 4.287 4.460 -0.000 0.000 0.279 117 C C 2.718 177.760 174.990 0.087 0.000 1.335 117 C CA 0.198 59.141 59.018 -0.126 0.000 1.749 117 C CB -0.621 26.988 27.740 -0.218 0.000 1.963 117 C HN 0.543 nan 8.230 nan 0.000 0.501 118 Y N -0.139 120.179 120.300 0.030 0.000 2.242 118 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 118 Y C 2.115 178.146 175.900 0.218 0.000 1.137 118 Y CA 1.622 59.819 58.100 0.161 0.000 1.181 118 Y CB -0.518 37.995 38.460 0.089 0.000 0.989 118 Y HN 0.333 nan 8.280 nan 0.000 0.527 119 F N 1.004 121.011 119.950 0.094 0.000 2.186 119 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 119 F C 1.798 177.536 175.800 -0.103 0.000 1.090 119 F CA 1.535 59.539 58.000 0.006 0.000 1.307 119 F CB -0.332 38.681 39.000 0.023 0.000 1.019 119 F HN 0.023 nan 8.300 nan 0.000 0.489 120 N N -1.366 117.313 118.700 -0.035 0.000 2.521 120 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 120 N C 0.810 176.244 175.510 -0.127 0.000 1.146 120 N CA 0.644 53.543 53.050 -0.251 0.000 0.893 120 N CB -0.147 37.839 38.487 -0.834 0.000 0.975 120 N HN 0.428 nan 8.380 nan 0.000 0.451 121 Y N -0.430 119.733 120.300 -0.228 0.000 2.678 121 Y HA 0.177 4.726 4.550 -0.000 0.000 0.274 121 Y C 1.586 177.173 175.900 -0.522 0.000 1.114 121 Y CA 0.594 58.518 58.100 -0.294 0.000 1.274 121 Y CB 0.297 38.595 38.460 -0.270 0.000 1.438 121 Y HN 0.131 nan 8.280 nan 0.000 0.493 122 H N -0.495 118.409 119.070 -0.276 0.000 2.549 122 H HA 0.235 4.790 4.556 -0.000 0.000 0.279 122 H C -0.542 174.543 175.328 -0.404 0.000 1.018 122 H CA 0.407 56.221 56.048 -0.390 0.000 1.175 122 H CB 0.742 30.087 29.762 -0.695 0.000 1.485 122 H HN 0.277 nan 8.280 nan 0.000 0.543 123 D N -1.193 118.971 120.400 -0.393 0.000 2.812 123 D HA 0.096 4.736 4.640 -0.000 0.000 0.318 123 D C 1.487 177.484 176.300 -0.504 0.000 1.234 123 D CA -0.636 53.052 54.000 -0.521 0.000 0.989 123 D CB 1.709 41.954 40.800 -0.925 0.000 1.442 123 D HN -0.218 nan 8.370 nan 0.000 0.537 124 V N 0.241 119.853 119.914 -0.503 0.000 2.252 124 V HA 0.083 4.203 4.120 -0.000 0.000 0.249 124 V C 1.222 177.203 176.094 -0.188 0.000 1.056 124 V CA 2.087 64.229 62.300 -0.264 0.000 1.022 124 V CB -1.172 30.576 31.823 -0.125 0.000 0.641 124 V HN 0.920 nan 8.190 nan 0.000 0.445 125 G N -1.599 107.098 108.800 -0.172 0.000 3.067 125 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 125 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 125 G C 0.034 175.070 174.900 0.228 0.000 1.119 125 G CA -0.303 44.849 45.100 0.087 0.000 0.790 125 G HN 0.215 nan 8.290 nan 0.000 0.605 126 I N 0.635 121.351 120.570 0.243 0.000 2.181 126 I HA -0.438 3.731 4.170 -0.000 0.000 0.240 126 I C 3.160 179.314 176.117 0.062 0.000 1.006 126 I CA 2.640 63.999 61.300 0.099 0.000 1.284 126 I CB -0.973 37.028 38.000 0.002 0.000 0.990 126 I HN 0.710 nan 8.210 nan 0.000 0.408 127 C N 0.335 119.654 119.300 0.031 0.000 2.388 127 C HA -0.218 4.241 4.460 -0.000 0.000 0.277 127 C C 2.909 177.909 174.990 0.017 0.000 1.210 127 C CA 1.565 60.589 59.018 0.009 0.000 1.743 127 C CB -0.939 26.798 27.740 -0.005 0.000 2.047 127 C HN 0.481 nan 8.230 nan 0.000 0.458 128 K N 1.260 121.675 120.400 0.024 0.000 2.211 128 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 128 K C 1.878 178.518 176.600 0.067 0.000 1.050 128 K CA 1.481 57.783 56.287 0.026 0.000 0.945 128 K CB -0.362 32.139 32.500 0.002 0.000 0.732 128 K HN 0.397 nan 8.250 nan 0.000 0.451 129 A N 0.049 122.940 122.820 0.118 0.000 1.898 129 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 129 A C 2.225 179.894 177.584 0.142 0.000 1.181 129 A CA 1.651 53.798 52.037 0.183 0.000 0.620 129 A CB -0.659 18.557 19.000 0.360 0.000 0.819 129 A HN 0.115 nan 8.150 nan 0.000 0.442 130 V N -0.074 119.899 119.914 0.098 0.000 2.358 130 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 130 V C 3.051 179.223 176.094 0.131 0.000 1.047 130 V CA 1.774 64.127 62.300 0.088 0.000 1.035 130 V CB -1.218 30.589 31.823 -0.027 0.000 0.658 130 V HN 0.602 nan 8.190 nan 0.000 0.452 131 A N -0.456 122.414 122.820 0.084 0.000 1.940 131 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 131 A C 2.245 179.916 177.584 0.145 0.000 1.176 131 A CA 2.355 54.451 52.037 0.098 0.000 0.631 131 A CB -0.480 18.543 19.000 0.038 0.000 0.814 131 A HN 0.511 nan 8.150 nan 0.000 0.446 132 M N -1.567 118.108 119.600 0.124 0.000 2.156 132 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 132 M C 2.174 178.560 176.300 0.143 0.000 1.067 132 M CA 1.248 56.616 55.300 0.114 0.000 1.131 132 M CB -0.320 32.335 32.600 0.091 0.000 1.368 132 M HN 0.449 nan 8.290 nan 0.000 0.416 133 L N -0.509 120.828 121.223 0.190 0.000 2.141 133 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 133 L C 2.003 179.016 176.870 0.238 0.000 1.094 133 L CA 1.720 56.683 54.840 0.206 0.000 0.763 133 L CB -0.450 41.761 42.059 0.253 0.000 0.908 133 L HN 0.408 nan 8.230 nan 0.000 0.437 134 W N 0.869 122.188 121.300 0.033 0.000 2.476 134 W HA -0.070 4.590 4.660 -0.000 0.000 0.281 134 W C 1.244 177.780 176.519 0.028 0.000 1.230 134 W CA 0.858 58.222 57.345 0.033 0.000 1.287 134 W CB 0.224 29.711 29.460 0.045 0.000 1.108 134 W HN 0.274 nan 8.180 nan 0.000 0.567 135 K N 0.660 121.168 120.400 0.181 0.000 3.041 135 K HA 0.194 4.514 4.320 -0.000 0.000 0.243 135 K C -0.060 176.559 176.600 0.032 0.000 1.167 135 K CA -0.098 56.240 56.287 0.085 0.000 1.235 135 K CB -0.304 32.252 32.500 0.093 0.000 1.205 135 K HN 0.105 nan 8.250 nan 0.000 0.448 136 L N 0.000 121.220 121.223 -0.006 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 136 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502