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 1dj7_1_A DATA FIRST_RESID 7 DATA SEQUENCE NNKTLAAMKN FAEQYAKRTD TYFCSDLSVT AVVIEGLARH KEELGSPLCP DATA SEQUENCE cRHYEDKEAE VKNTFWNCPC VPMRERKECH cMLFLTPDND FAGDAQDIPM DATA SEQUENCE ETLEEVKAS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.514 175.510 0.007 0.000 1.280 7 N CA 0.000 53.053 53.050 0.005 0.000 0.885 7 N CB 0.000 38.490 38.487 0.006 0.000 1.341 8 N N 1.327 120.031 118.700 0.007 0.000 2.258 8 N HA -0.207 4.536 4.740 0.004 0.000 0.187 8 N C 1.932 177.450 175.510 0.013 0.000 1.012 8 N CA 1.784 54.839 53.050 0.008 0.000 0.870 8 N CB 0.214 38.705 38.487 0.007 0.000 0.977 8 N HN 0.710 nan 8.380 nan 0.000 0.434 9 K N 0.721 121.129 120.400 0.013 0.000 2.057 9 K HA -0.035 4.288 4.320 0.004 0.000 0.206 9 K C 2.287 178.900 176.600 0.021 0.000 1.050 9 K CA 1.704 58.001 56.287 0.017 0.000 0.935 9 K CB -1.443 31.065 32.500 0.014 0.000 0.715 9 K HN 0.245 nan 8.250 nan 0.000 0.439 10 T N 1.141 115.705 114.554 0.016 0.000 2.746 10 T HA -0.099 4.254 4.350 0.004 0.000 0.267 10 T C 1.938 176.652 174.700 0.023 0.000 1.039 10 T CA 1.272 63.382 62.100 0.016 0.000 1.142 10 T CB -0.275 68.598 68.868 0.009 0.000 0.866 10 T HN 0.292 nan 8.240 nan 0.000 0.444 11 L N 1.374 122.609 121.223 0.019 0.000 2.083 11 L HA 0.051 4.393 4.340 0.004 0.000 0.209 11 L C 2.548 179.439 176.870 0.035 0.000 1.083 11 L CA 1.797 56.649 54.840 0.021 0.000 0.752 11 L CB -0.893 41.171 42.059 0.009 0.000 0.899 11 L HN 0.226 nan 8.230 nan 0.000 0.433 12 A N -0.800 122.041 122.820 0.036 0.000 1.929 12 A HA 0.029 4.351 4.320 0.004 0.000 0.216 12 A C 2.431 180.057 177.584 0.069 0.000 1.176 12 A CA 1.390 53.455 52.037 0.047 0.000 0.628 12 A CB -1.022 18.001 19.000 0.038 0.000 0.816 12 A HN 0.535 nan 8.150 nan 0.000 0.444 13 A N -0.928 121.931 122.820 0.065 0.000 1.902 13 A HA -0.122 4.201 4.320 0.004 0.000 0.217 13 A C 2.158 179.823 177.584 0.136 0.000 1.181 13 A CA 2.188 54.276 52.037 0.085 0.000 0.623 13 A CB -0.481 18.552 19.000 0.056 0.000 0.818 13 A HN 0.489 nan 8.150 nan 0.000 0.443 14 M N 0.062 119.734 119.600 0.119 0.000 2.117 14 M HA -0.109 4.374 4.480 0.004 0.000 0.262 14 M C 2.014 178.469 176.300 0.259 0.000 1.065 14 M CA 2.075 57.488 55.300 0.189 0.000 1.114 14 M CB -0.384 32.282 32.600 0.109 0.000 1.361 14 M HN 0.459 nan 8.290 nan 0.000 0.408 15 K N -0.415 120.077 120.400 0.154 0.000 2.063 15 K HA -0.238 4.085 4.320 0.004 0.000 0.208 15 K C 1.977 178.680 176.600 0.171 0.000 1.048 15 K CA 1.776 58.139 56.287 0.126 0.000 0.928 15 K CB -0.578 31.968 32.500 0.076 0.000 0.713 15 K HN 0.583 nan 8.250 nan 0.000 0.442 16 N N -0.100 118.701 118.700 0.169 0.000 2.142 16 N HA -0.184 4.559 4.740 0.004 0.000 0.186 16 N C 1.995 177.628 175.510 0.205 0.000 1.023 16 N CA 1.137 54.284 53.050 0.161 0.000 0.852 16 N CB -0.155 38.412 38.487 0.133 0.000 0.998 16 N HN 0.220 nan 8.380 nan 0.000 0.424 17 F N 1.935 121.964 119.950 0.132 0.000 2.069 17 F HA -0.098 4.431 4.527 0.004 0.000 0.298 17 F C 2.342 178.309 175.800 0.280 0.000 1.113 17 F CA 1.724 59.821 58.000 0.161 0.000 1.214 17 F CB -0.812 38.261 39.000 0.121 0.000 0.978 17 F HN 0.048 nan 8.300 nan 0.000 0.474 18 A N 0.365 123.162 122.820 -0.037 0.000 1.908 18 A HA -0.222 4.100 4.320 0.004 0.000 0.218 18 A C 2.131 179.917 177.584 0.336 0.000 1.181 18 A CA 2.008 54.098 52.037 0.087 0.000 0.627 18 A CB -0.997 18.113 19.000 0.183 0.000 0.818 18 A HN 0.645 nan 8.150 nan 0.000 0.445 19 E N -0.290 120.083 120.200 0.289 0.000 2.072 19 E HA -0.235 4.118 4.350 0.004 0.000 0.191 19 E C 2.366 178.973 176.600 0.012 0.000 0.985 19 E CA 1.267 57.779 56.400 0.187 0.000 0.801 19 E CB -0.261 29.541 29.700 0.169 0.000 0.750 19 E HN 0.947 nan 8.360 nan 0.000 0.452 20 Q N 0.269 120.077 119.800 0.014 0.000 2.123 20 Q HA -0.197 4.146 4.340 0.004 0.000 0.199 20 Q C 1.916 177.861 176.000 -0.090 0.000 0.966 20 Q CA 1.154 56.941 55.803 -0.027 0.000 0.845 20 Q CB -0.446 28.311 28.738 0.031 0.000 0.907 20 Q HN 0.330 nan 8.270 nan 0.000 0.439 21 Y N 1.451 121.570 120.300 -0.302 0.000 2.242 21 Y HA -0.029 4.524 4.550 0.004 0.000 0.291 21 Y C 2.529 178.167 175.900 -0.437 0.000 1.137 21 Y CA 1.265 59.089 58.100 -0.460 0.000 1.181 21 Y CB -0.403 37.540 38.460 -0.861 0.000 0.989 21 Y HN 0.276 nan 8.280 nan 0.000 0.527 22 A N 0.203 122.896 122.820 -0.212 0.000 1.902 22 A HA -0.209 4.114 4.320 0.004 0.000 0.217 22 A C 2.191 179.538 177.584 -0.395 0.000 1.181 22 A CA 2.026 53.920 52.037 -0.239 0.000 0.623 22 A CB -0.500 18.358 19.000 -0.237 0.000 0.818 22 A HN 0.493 nan 8.150 nan 0.000 0.443 23 K N -0.804 119.397 120.400 -0.332 0.000 2.057 23 K HA -0.106 4.217 4.320 0.004 0.000 0.206 23 K C 2.594 179.020 176.600 -0.290 0.000 1.050 23 K CA 1.466 57.572 56.287 -0.302 0.000 0.935 23 K CB -0.282 32.093 32.500 -0.207 0.000 0.715 23 K HN 0.427 nan 8.250 nan 0.000 0.439 24 R N 1.194 121.507 120.500 -0.312 0.000 2.148 24 R HA -0.074 4.269 4.340 0.004 0.000 0.227 24 R C 2.039 178.117 176.300 -0.369 0.000 1.103 24 R CA 1.986 57.905 56.100 -0.302 0.000 0.983 24 R CB -1.538 28.588 30.300 -0.289 0.000 0.874 24 R HN 0.511 nan 8.270 nan 0.000 0.451 25 T N -3.212 111.038 114.554 -0.506 0.000 3.105 25 T HA 0.177 4.529 4.350 0.004 0.000 0.253 25 T C -0.186 174.335 174.700 -0.298 0.000 1.047 25 T CA 0.285 62.114 62.100 -0.452 0.000 0.944 25 T CB 0.022 68.484 68.868 -0.676 0.000 1.016 25 T HN 0.479 nan 8.240 nan 0.000 0.544 26 D N 2.247 122.470 120.400 -0.295 0.000 2.723 26 D HA -0.126 4.516 4.640 0.004 0.000 0.236 26 D C 0.156 176.310 176.300 -0.244 0.000 1.138 26 D CA 1.562 55.411 54.000 -0.252 0.000 0.676 26 D CB -1.826 38.905 40.800 -0.115 0.000 1.069 26 D HN 0.800 nan 8.370 nan 0.000 0.430 27 T N -2.988 111.357 114.554 -0.347 0.000 2.924 27 T HA 0.729 5.081 4.350 0.004 0.000 0.291 27 T C -0.293 174.162 174.700 -0.410 0.000 1.045 27 T CA -0.789 61.212 62.100 -0.164 0.000 1.015 27 T CB 2.162 71.049 68.868 0.032 0.000 1.103 27 T HN 0.028 nan 8.240 nan 0.000 0.496 28 Y N -0.477 119.833 120.300 0.017 0.000 2.562 28 Y HA 0.668 5.220 4.550 0.004 0.000 0.343 28 Y C -0.193 175.763 175.900 0.095 0.000 1.025 28 Y CA -1.532 56.540 58.100 -0.047 0.000 1.082 28 Y CB 1.335 39.791 38.460 -0.008 0.000 1.264 28 Y HN 0.548 nan 8.280 nan 0.000 0.478 29 F N 0.292 120.363 119.950 0.202 0.000 2.380 29 F HA 0.249 4.778 4.527 0.004 0.000 0.325 29 F C 0.878 176.744 175.800 0.110 0.000 1.136 29 F CA -1.680 56.380 58.000 0.100 0.000 1.171 29 F CB 0.243 39.274 39.000 0.051 0.000 1.230 29 F HN 0.452 nan 8.300 nan 0.000 0.554 30 C N 2.025 121.489 119.300 0.273 0.000 2.641 30 C HA 0.062 4.524 4.460 0.004 0.000 0.412 30 C C 1.956 177.045 174.990 0.166 0.000 1.312 30 C CA 0.347 59.473 59.018 0.180 0.000 1.838 30 C CB -0.433 27.354 27.740 0.079 0.000 2.682 30 C HN 0.955 nan 8.230 nan 0.000 0.627 31 S N 1.516 117.305 115.700 0.148 0.000 2.447 31 S HA -0.115 4.357 4.470 0.004 0.000 0.233 31 S C 0.376 175.026 174.600 0.083 0.000 1.006 31 S CA 1.129 59.395 58.200 0.109 0.000 0.957 31 S CB -0.295 62.959 63.200 0.090 0.000 0.773 31 S HN 0.920 nan 8.310 nan 0.000 0.507 32 D N 0.983 121.425 120.400 0.069 0.000 2.428 32 D HA 0.308 4.950 4.640 0.004 0.000 0.221 32 D C 0.771 177.076 176.300 0.008 0.000 1.123 32 D CA -0.442 53.577 54.000 0.031 0.000 0.869 32 D CB 0.390 41.197 40.800 0.012 0.000 1.032 32 D HN 0.180 nan 8.370 nan 0.000 0.506 33 L N 2.523 123.752 121.223 0.011 0.000 2.353 33 L HA -0.139 4.203 4.340 0.004 0.000 0.220 33 L C 2.303 179.132 176.870 -0.070 0.000 1.133 33 L CA 0.932 55.757 54.840 -0.025 0.000 0.798 33 L CB -0.370 41.693 42.059 0.007 0.000 0.922 33 L HN 0.389 nan 8.230 nan 0.000 0.445 34 S N -1.145 114.524 115.700 -0.052 0.000 2.428 34 S HA -0.093 4.380 4.470 0.004 0.000 0.230 34 S C 1.870 176.418 174.600 -0.087 0.000 1.014 34 S CA 0.734 58.896 58.200 -0.064 0.000 0.957 34 S CB -0.425 62.748 63.200 -0.046 0.000 0.784 34 S HN 0.169 nan 8.310 nan 0.000 0.499 35 V N 2.389 122.250 119.914 -0.089 0.000 2.295 35 V HA -0.171 3.951 4.120 0.004 0.000 0.246 35 V C 2.913 178.916 176.094 -0.150 0.000 1.049 35 V CA 2.354 64.588 62.300 -0.110 0.000 1.024 35 V CB -1.579 30.183 31.823 -0.102 0.000 0.648 35 V HN 0.602 nan 8.190 nan 0.000 0.447 36 T N 0.655 115.098 114.554 -0.186 0.000 2.684 36 T HA -0.224 4.129 4.350 0.004 0.000 0.267 36 T C 2.059 176.589 174.700 -0.283 0.000 1.036 36 T CA 1.805 63.714 62.100 -0.317 0.000 1.148 36 T CB -0.538 68.037 68.868 -0.489 0.000 0.863 36 T HN 0.574 nan 8.240 nan 0.000 0.436 37 A N 0.866 123.562 122.820 -0.208 0.000 1.933 37 A HA -0.041 4.282 4.320 0.004 0.000 0.218 37 A C 2.608 180.118 177.584 -0.122 0.000 1.175 37 A CA 1.319 53.264 52.037 -0.154 0.000 0.628 37 A CB -1.007 17.930 19.000 -0.106 0.000 0.814 37 A HN 0.362 nan 8.150 nan 0.000 0.444 38 V N -0.361 119.484 119.914 -0.116 0.000 2.343 38 V HA -0.214 3.909 4.120 0.004 0.000 0.247 38 V C 2.558 178.588 176.094 -0.107 0.000 1.051 38 V CA 1.970 64.210 62.300 -0.099 0.000 1.036 38 V CB -0.596 31.171 31.823 -0.093 0.000 0.654 38 V HN 0.390 nan 8.190 nan 0.000 0.451 39 V N -0.245 119.592 119.914 -0.128 0.000 2.427 39 V HA -0.207 3.916 4.120 0.004 0.000 0.248 39 V C 2.148 178.185 176.094 -0.095 0.000 1.051 39 V CA 1.889 64.119 62.300 -0.116 0.000 1.048 39 V CB -0.470 31.267 31.823 -0.143 0.000 0.666 39 V HN 0.437 nan 8.190 nan 0.000 0.456 40 I N 0.739 121.239 120.570 -0.117 0.000 2.226 40 I HA -0.208 3.965 4.170 0.004 0.000 0.245 40 I C 2.960 179.051 176.117 -0.042 0.000 1.100 40 I CA 1.794 63.055 61.300 -0.065 0.000 1.374 40 I CB -0.676 37.269 38.000 -0.092 0.000 1.057 40 I HN 0.462 nan 8.210 nan 0.000 0.413 41 E N 1.093 121.256 120.200 -0.062 0.000 2.106 41 E HA -0.125 4.228 4.350 0.004 0.000 0.192 41 E C 2.308 178.866 176.600 -0.070 0.000 0.984 41 E CA 1.296 57.664 56.400 -0.054 0.000 0.806 41 E CB -1.443 28.223 29.700 -0.057 0.000 0.750 41 E HN 0.628 nan 8.360 nan 0.000 0.458 42 G N 0.186 108.928 108.800 -0.096 0.000 2.422 42 G HA2 -0.073 3.889 3.960 0.004 0.000 0.218 42 G HA3 -0.073 3.889 3.960 0.004 0.000 0.218 42 G C 1.837 176.644 174.900 -0.155 0.000 1.140 42 G CA 0.880 45.882 45.100 -0.164 0.000 0.775 42 G HN 0.438 nan 8.290 nan 0.000 0.545 43 L N 0.568 121.764 121.223 -0.045 0.000 2.017 43 L HA -0.053 4.289 4.340 0.004 0.000 0.208 43 L C 3.412 180.298 176.870 0.028 0.000 1.073 43 L CA 1.086 55.943 54.840 0.029 0.000 0.745 43 L CB -0.366 41.727 42.059 0.058 0.000 0.894 43 L HN 0.304 nan 8.230 nan 0.000 0.432 44 A N -0.140 122.683 122.820 0.005 0.000 1.877 44 A HA -0.252 4.071 4.320 0.004 0.000 0.216 44 A C 2.389 179.979 177.584 0.009 0.000 1.186 44 A CA 1.776 53.817 52.037 0.007 0.000 0.620 44 A CB -0.565 18.436 19.000 0.002 0.000 0.822 44 A HN 0.306 nan 8.150 nan 0.000 0.443 45 R N -1.536 118.953 120.500 -0.018 0.000 2.080 45 R HA -0.196 4.146 4.340 0.004 0.000 0.236 45 R C 2.247 178.583 176.300 0.060 0.000 1.137 45 R CA 1.827 57.918 56.100 -0.015 0.000 0.943 45 R CB -0.406 29.847 30.300 -0.079 0.000 0.846 45 R HN 0.624 nan 8.270 nan 0.000 0.431 46 H N 0.241 119.312 119.070 0.001 0.000 2.352 46 H HA -0.129 4.429 4.556 0.004 0.000 0.299 46 H C 1.910 177.227 175.328 -0.019 0.000 1.097 46 H CA 1.756 57.801 56.048 -0.004 0.000 1.311 46 H CB -0.165 29.599 29.762 0.003 0.000 1.377 46 H HN 0.196 nan 8.280 nan 0.000 0.504 47 K N 0.868 121.335 120.400 0.111 0.000 2.097 47 K HA -0.158 4.164 4.320 0.004 0.000 0.206 47 K C 1.923 178.537 176.600 0.023 0.000 1.049 47 K CA 1.657 57.965 56.287 0.034 0.000 0.933 47 K CB 0.163 32.664 32.500 0.002 0.000 0.717 47 K HN 0.340 nan 8.250 nan 0.000 0.442 48 E N 0.264 120.483 120.200 0.031 0.000 2.047 48 E HA -0.169 4.183 4.350 0.004 0.000 0.191 48 E C 1.956 178.570 176.600 0.023 0.000 0.987 48 E CA 1.487 57.899 56.400 0.021 0.000 0.799 48 E CB 0.059 29.770 29.700 0.018 0.000 0.752 48 E HN 0.397 nan 8.360 nan 0.000 0.449 49 E N 0.043 120.269 120.200 0.043 0.000 2.072 49 E HA -0.129 4.223 4.350 0.004 0.000 0.190 49 E C 1.461 178.068 176.600 0.013 0.000 0.982 49 E CA 0.725 57.149 56.400 0.039 0.000 0.803 49 E CB 0.198 29.946 29.700 0.080 0.000 0.755 49 E HN 0.082 nan 8.360 nan 0.000 0.453 50 L N -1.641 119.582 121.223 0.001 0.000 2.609 50 L HA 0.284 4.626 4.340 0.004 0.000 0.230 50 L C 1.537 178.385 176.870 -0.037 0.000 1.087 50 L CA 1.160 55.976 54.840 -0.040 0.000 0.874 50 L CB 0.530 42.527 42.059 -0.104 0.000 1.114 50 L HN 0.294 nan 8.230 nan 0.000 0.488 51 G N -1.234 107.553 108.800 -0.022 0.000 2.213 51 G HA2 -0.234 3.728 3.960 0.004 0.000 0.236 51 G HA3 -0.234 3.728 3.960 0.004 0.000 0.236 51 G C 0.423 175.303 174.900 -0.034 0.000 0.991 51 G CA 0.277 45.362 45.100 -0.025 0.000 0.629 51 G HN 0.334 nan 8.290 nan 0.000 0.517 52 S N 0.938 116.614 115.700 -0.040 0.000 2.564 52 S HA 0.668 5.140 4.470 0.004 0.000 0.274 52 S C -2.994 171.585 174.600 -0.034 0.000 1.124 52 S CA -0.888 57.282 58.200 -0.050 0.000 0.869 52 S CB 3.213 66.380 63.200 -0.056 0.000 1.105 52 S HN 0.140 nan 8.310 nan 0.000 0.472 53 P HA 0.187 nan 4.420 nan 0.000 0.226 53 P C -0.428 176.906 177.300 0.057 0.000 1.783 53 P CA -0.365 62.734 63.100 -0.001 0.000 0.980 53 P CB -0.490 31.150 31.700 -0.099 0.000 1.967 54 L N 2.291 123.540 121.223 0.043 0.000 2.540 54 L HA 0.003 4.346 4.340 0.004 0.000 0.276 54 L C 0.524 177.553 176.870 0.265 0.000 1.212 54 L CA 0.034 54.889 54.840 0.026 0.000 0.893 54 L CB -0.134 41.723 42.059 -0.336 0.000 1.138 54 L HN 0.265 nan 8.230 nan 0.000 0.491 55 C N 8.460 127.946 119.300 0.310 0.000 2.538 55 C HA 0.131 4.594 4.460 0.004 0.000 0.408 55 C C -0.889 174.326 174.990 0.376 0.000 1.421 55 C CA -0.677 58.530 59.018 0.315 0.000 1.642 55 C CB -0.249 27.666 27.740 0.291 0.000 2.553 55 C HN 0.856 nan 8.230 nan 0.000 0.604 56 P HA 0.107 nan 4.420 nan 0.000 0.257 56 P C 0.763 178.081 177.300 0.030 0.000 1.241 56 P CA 0.654 63.818 63.100 0.107 0.000 0.816 56 P CB -0.415 31.241 31.700 -0.073 0.000 1.150 57 c N -0.766 117.827 118.600 -0.012 0.000 2.589 57 c HA 0.488 5.060 4.570 0.004 0.000 0.307 57 c C 0.706 174.692 174.090 -0.172 0.000 1.328 57 c CA -0.840 55.434 56.329 -0.091 0.000 1.742 57 c CB -1.530 40.914 42.510 -0.110 0.000 2.037 57 c HN -0.064 nan 8.230 nan 0.000 0.592 58 R N -0.483 119.853 120.500 -0.273 0.000 2.888 58 R HA 0.560 4.903 4.340 0.004 0.000 0.266 58 R C -1.106 174.822 176.300 -0.620 0.000 1.020 58 R CA -0.519 55.238 56.100 -0.573 0.000 0.963 58 R CB 1.230 30.982 30.300 -0.913 0.000 1.197 58 R HN 0.546 nan 8.270 nan 0.000 0.481 59 H N -0.208 118.502 119.070 -0.601 0.000 2.533 59 H HA 0.430 4.988 4.556 0.004 0.000 0.343 59 H C -1.057 173.875 175.328 -0.660 0.000 1.160 59 H CA -0.658 55.121 56.048 -0.449 0.000 1.218 59 H CB 1.454 31.096 29.762 -0.202 0.000 1.566 59 H HN 0.375 nan 8.280 nan 0.000 0.522 60 Y N -0.944 119.413 120.300 0.095 0.000 2.553 60 Y HA 0.337 4.890 4.550 0.005 0.000 0.347 60 Y C 0.995 176.909 175.900 0.023 0.000 1.019 60 Y CA -0.630 57.489 58.100 0.031 0.000 1.032 60 Y CB 1.346 39.810 38.460 0.006 0.000 1.284 60 Y HN 0.843 nan 8.280 nan 0.000 0.466 61 E N 0.171 120.480 120.200 0.181 0.000 2.190 61 E HA 0.004 4.357 4.350 0.004 0.000 0.191 61 E C -0.161 176.491 176.600 0.086 0.000 0.978 61 E CA 1.537 57.996 56.400 0.099 0.000 0.839 61 E CB 0.291 30.032 29.700 0.069 0.000 0.787 61 E HN 0.498 nan 8.360 nan 0.000 0.473 62 D N -1.164 119.295 120.400 0.099 0.000 2.381 62 D HA 0.219 4.861 4.640 0.004 0.000 0.245 62 D C 0.306 176.601 176.300 -0.009 0.000 1.297 62 D CA -0.293 53.731 54.000 0.040 0.000 0.931 62 D CB 0.588 41.406 40.800 0.029 0.000 1.334 62 D HN 0.136 nan 8.370 nan 0.000 0.535 63 K N 0.856 121.223 120.400 -0.056 0.000 2.103 63 K HA -0.173 4.150 4.320 0.004 0.000 0.207 63 K C 1.955 178.441 176.600 -0.191 0.000 1.048 63 K CA 1.732 57.885 56.287 -0.222 0.000 0.930 63 K CB 0.282 32.645 32.500 -0.229 0.000 0.716 63 K HN 0.491 nan 8.250 nan 0.000 0.444 64 E N 1.222 121.360 120.200 -0.104 0.000 2.077 64 E HA -0.116 4.236 4.350 0.004 0.000 0.193 64 E C 1.979 178.541 176.600 -0.063 0.000 0.989 64 E CA 1.352 57.705 56.400 -0.079 0.000 0.800 64 E CB -0.681 28.991 29.700 -0.047 0.000 0.746 64 E HN 0.441 nan 8.360 nan 0.000 0.452 65 A N 0.871 123.664 122.820 -0.044 0.000 1.930 65 A HA -0.157 4.165 4.320 0.004 0.000 0.217 65 A C 2.177 179.750 177.584 -0.019 0.000 1.175 65 A CA 1.580 53.605 52.037 -0.021 0.000 0.627 65 A CB -0.142 18.858 19.000 -0.000 0.000 0.815 65 A HN 0.437 nan 8.150 nan 0.000 0.443 66 E N -0.031 120.140 120.200 -0.048 0.000 2.077 66 E HA -0.131 4.221 4.350 0.004 0.000 0.193 66 E C 2.156 178.736 176.600 -0.033 0.000 0.989 66 E CA 1.416 57.797 56.400 -0.032 0.000 0.800 66 E CB -0.565 29.019 29.700 -0.193 0.000 0.746 66 E HN 0.398 nan 8.360 nan 0.000 0.452 67 V N 1.645 121.502 119.914 -0.094 0.000 2.515 67 V HA -0.252 3.871 4.120 0.004 0.000 0.250 67 V C 2.695 178.768 176.094 -0.034 0.000 1.058 67 V CA 2.429 64.686 62.300 -0.072 0.000 1.064 67 V CB -0.818 30.944 31.823 -0.103 0.000 0.675 67 V HN 0.362 nan 8.190 nan 0.000 0.461 68 K N 0.594 120.977 120.400 -0.028 0.000 2.062 68 K HA -0.170 4.152 4.320 0.004 0.000 0.205 68 K C 1.965 178.566 176.600 0.000 0.000 1.051 68 K CA 1.597 57.875 56.287 -0.015 0.000 0.941 68 K CB -1.099 31.393 32.500 -0.014 0.000 0.719 68 K HN 0.618 nan 8.250 nan 0.000 0.440 69 N N 0.212 118.920 118.700 0.014 0.000 2.120 69 N HA -0.214 4.529 4.740 0.004 0.000 0.188 69 N C 0.969 176.505 175.510 0.044 0.000 1.024 69 N CA 3.563 56.633 53.050 0.032 0.000 0.852 69 N CB -0.010 38.505 38.487 0.048 0.000 1.003 69 N HN 0.712 nan 8.380 nan 0.000 0.424 70 T N -4.309 110.275 114.554 0.050 0.000 5.983 70 T HA -0.234 4.119 4.350 0.004 0.000 0.274 70 T C 0.890 175.623 174.700 0.055 0.000 2.195 70 T CA 1.025 63.147 62.100 0.037 0.000 3.709 70 T CB -2.794 66.073 68.868 -0.001 0.000 0.873 70 T HN 0.245 nan 8.240 nan 0.000 1.045 71 F N 0.894 120.782 119.950 -0.103 0.000 2.120 71 F HA 0.172 4.701 4.527 0.004 0.000 0.300 71 F C 1.659 177.285 175.800 -0.289 0.000 1.095 71 F CA 2.015 59.855 58.000 -0.267 0.000 1.249 71 F CB -0.299 38.447 39.000 -0.425 0.000 0.995 71 F HN 0.500 nan 8.300 nan 0.000 0.480 72 W N 0.499 121.968 121.300 0.282 0.000 3.330 72 W HA 0.157 4.819 4.660 0.004 0.000 0.348 72 W C 0.116 176.688 176.519 0.089 0.000 1.205 72 W CA -0.784 56.694 57.345 0.220 0.000 1.841 72 W CB -0.270 29.393 29.460 0.340 0.000 1.084 72 W HN -0.266 nan 8.180 nan 0.000 0.665 73 N N 0.892 119.706 118.700 0.191 0.000 2.470 73 N HA 0.038 4.780 4.740 0.004 0.000 0.268 73 N C -0.050 175.495 175.510 0.059 0.000 1.136 73 N CA -0.018 53.083 53.050 0.086 0.000 0.961 73 N CB 0.793 39.283 38.487 0.004 0.000 1.067 73 N HN -0.101 nan 8.380 nan 0.000 0.468 74 C N 4.234 123.568 119.300 0.058 0.000 2.703 74 C HA 0.111 4.574 4.460 0.004 0.000 0.411 74 C C -1.560 173.385 174.990 -0.074 0.000 1.290 74 C CA -1.111 57.945 59.018 0.063 0.000 2.054 74 C CB -0.461 27.362 27.740 0.137 0.000 2.732 74 C HN 0.661 nan 8.230 nan 0.000 0.650 75 P HA 0.010 nan 4.420 nan 0.000 0.255 75 P C 0.232 177.515 177.300 -0.030 0.000 1.151 75 P CA 0.401 63.472 63.100 -0.048 0.000 0.767 75 P CB -0.494 30.926 31.700 -0.468 0.000 0.736 76 C N 1.895 121.223 119.300 0.047 0.000 2.633 76 C HA 0.160 4.623 4.460 0.004 0.000 0.345 76 C C 2.236 177.051 174.990 -0.293 0.000 1.384 76 C CA -0.677 58.290 59.018 -0.084 0.000 2.418 76 C CB -0.845 26.958 27.740 0.104 0.000 2.425 76 C HN 0.467 nan 8.230 nan 0.000 0.705 77 V N 2.419 121.901 119.914 -0.720 0.000 2.255 77 V HA -0.128 3.994 4.120 0.004 0.000 0.247 77 V C -0.160 175.672 176.094 -0.437 0.000 1.051 77 V CA 2.694 64.546 62.300 -0.746 0.000 1.018 77 V CB -1.916 29.121 31.823 -1.310 0.000 0.641 77 V HN 0.774 nan 8.190 nan 0.000 0.445 78 P HA -0.191 nan 4.420 nan 0.000 0.216 78 P C 1.833 179.145 177.300 0.021 0.000 1.150 78 P CA 1.602 64.653 63.100 -0.081 0.000 0.837 78 P CB -0.102 31.641 31.700 0.071 0.000 0.786 79 M N -0.967 118.667 119.600 0.056 0.000 2.123 79 M HA -0.042 4.441 4.480 0.004 0.000 0.263 79 M C 2.024 178.382 176.300 0.097 0.000 1.069 79 M CA 1.733 57.116 55.300 0.138 0.000 1.133 79 M CB -0.584 32.153 32.600 0.228 0.000 1.356 79 M HN -0.303 nan 8.290 nan 0.000 0.415 80 R N -0.192 120.333 120.500 0.041 0.000 2.081 80 R HA -0.125 4.217 4.340 0.004 0.000 0.235 80 R C 2.120 178.426 176.300 0.010 0.000 1.131 80 R CA 1.940 58.067 56.100 0.045 0.000 0.960 80 R CB -0.386 29.907 30.300 -0.010 0.000 0.856 80 R HN 0.571 nan 8.270 nan 0.000 0.436 81 E N -0.263 119.922 120.200 -0.024 0.000 2.102 81 E HA -0.028 4.325 4.350 0.004 0.000 0.190 81 E C 1.578 178.181 176.600 0.004 0.000 0.971 81 E CA 0.598 56.987 56.400 -0.018 0.000 0.821 81 E CB 0.279 29.956 29.700 -0.038 0.000 0.777 81 E HN 0.232 nan 8.360 nan 0.000 0.460 82 R N 0.244 120.756 120.500 0.020 0.000 2.437 82 R HA 0.204 4.546 4.340 0.004 0.000 0.257 82 R C -0.016 176.319 176.300 0.059 0.000 0.927 82 R CA -0.078 56.046 56.100 0.039 0.000 1.078 82 R CB 0.514 30.845 30.300 0.050 0.000 1.161 82 R HN -0.056 nan 8.270 nan 0.000 0.529 83 K N 1.523 121.962 120.400 0.066 0.000 3.071 83 K HA -0.190 4.133 4.320 0.004 0.000 0.265 83 K C -1.063 175.620 176.600 0.139 0.000 1.060 83 K CA 0.943 57.285 56.287 0.091 0.000 0.767 83 K CB -0.977 31.556 32.500 0.055 0.000 1.241 83 K HN 0.369 nan 8.250 nan 0.000 0.486 84 E N 0.440 120.733 120.200 0.155 0.000 2.113 84 E HA 0.229 4.582 4.350 0.004 0.000 0.273 84 E C -0.806 175.947 176.600 0.255 0.000 0.924 84 E CA -0.538 55.977 56.400 0.191 0.000 0.764 84 E CB 1.601 31.405 29.700 0.174 0.000 1.104 84 E HN 0.279 nan 8.360 nan 0.000 0.406 85 C N 4.740 124.206 119.300 0.277 0.000 2.301 85 C HA 0.256 4.718 4.460 0.004 0.000 0.313 85 C C 1.322 176.467 174.990 0.258 0.000 1.121 85 C CA -0.478 58.726 59.018 0.311 0.000 1.507 85 C CB -0.956 26.996 27.740 0.353 0.000 1.975 85 C HN 0.979 nan 8.230 nan 0.000 0.425 86 H N 2.209 121.388 119.070 0.181 0.000 2.489 86 H HA -0.067 4.492 4.556 0.003 0.000 0.293 86 H C 1.738 177.089 175.328 0.038 0.000 1.066 86 H CA 2.502 58.611 56.048 0.101 0.000 1.305 86 H CB 0.185 29.995 29.762 0.081 0.000 1.386 86 H HN 0.780 nan 8.280 nan 0.000 0.551 87 c N 0.133 118.708 118.600 -0.042 0.000 2.500 87 c HA 0.105 4.678 4.570 0.004 0.000 0.273 87 c C 1.307 175.315 174.090 -0.137 0.000 1.428 87 c CA 0.680 56.924 56.329 -0.141 0.000 1.766 87 c CB -1.100 41.378 42.510 -0.054 0.000 1.817 87 c HN 0.796 nan 8.230 nan 0.000 0.543 88 M N -1.288 118.278 119.600 -0.057 0.000 2.732 88 M HA -0.215 4.268 4.480 0.004 0.000 0.207 88 M C 0.686 176.964 176.300 -0.037 0.000 0.513 88 M CA 0.125 55.415 55.300 -0.017 0.000 0.652 88 M CB -1.533 31.024 32.600 -0.071 0.000 2.410 88 M HN 0.411 nan 8.290 nan 0.000 0.660 89 L N -0.088 121.076 121.223 -0.098 0.000 2.145 89 L HA 0.298 4.641 4.340 0.004 0.000 0.201 89 L C 0.356 177.079 176.870 -0.244 0.000 1.075 89 L CA 1.905 56.565 54.840 -0.299 0.000 0.773 89 L CB 0.232 41.967 42.059 -0.540 0.000 0.936 89 L HN 0.213 nan 8.230 nan 0.000 0.451 90 F N 1.468 121.555 119.950 0.228 0.000 2.347 90 F HA 0.512 5.041 4.527 0.004 0.000 0.366 90 F C -0.529 175.381 175.800 0.184 0.000 1.107 90 F CA -0.777 57.358 58.000 0.225 0.000 1.058 90 F CB 0.509 39.641 39.000 0.220 0.000 1.236 90 F HN -0.217 nan 8.300 nan 0.000 0.456 91 L N 2.691 124.114 121.223 0.333 0.000 2.334 91 L HA 0.600 4.943 4.340 0.004 0.000 0.276 91 L C 0.467 177.487 176.870 0.249 0.000 1.014 91 L CA -0.955 54.044 54.840 0.266 0.000 0.815 91 L CB 2.010 44.217 42.059 0.247 0.000 1.268 91 L HN 0.590 nan 8.230 nan 0.000 0.428 92 T N -1.386 113.284 114.554 0.192 0.000 2.860 92 T HA 0.189 4.541 4.350 0.004 0.000 0.299 92 T C -1.944 172.853 174.700 0.161 0.000 1.045 92 T CA -1.510 60.689 62.100 0.165 0.000 1.071 92 T CB 0.832 69.766 68.868 0.111 0.000 0.985 92 T HN 0.374 nan 8.240 nan 0.000 0.537 93 P HA -0.106 nan 4.420 nan 0.000 0.219 93 P C 1.281 178.561 177.300 -0.033 0.000 1.146 93 P CA 1.028 64.146 63.100 0.030 0.000 0.808 93 P CB -0.035 31.682 31.700 0.028 0.000 0.779 94 D N -2.377 118.023 120.400 -0.000 0.000 2.277 94 D HA -0.095 4.548 4.640 0.004 0.000 0.208 94 D C 0.670 176.948 176.300 -0.037 0.000 0.962 94 D CA 0.239 54.226 54.000 -0.022 0.000 0.865 94 D CB -0.883 39.915 40.800 -0.003 0.000 0.939 94 D HN 0.103 nan 8.370 nan 0.000 0.510 95 N N 1.762 120.457 118.700 -0.008 0.000 2.458 95 N HA -0.083 4.660 4.740 0.004 0.000 0.258 95 N C 0.418 175.845 175.510 -0.138 0.000 1.219 95 N CA 0.050 53.085 53.050 -0.024 0.000 0.902 95 N CB 1.196 39.731 38.487 0.080 0.000 1.076 95 N HN -0.061 nan 8.380 nan 0.000 0.455 96 D N 2.795 122.996 120.400 -0.331 0.000 2.182 96 D HA -0.168 4.474 4.640 0.004 0.000 0.201 96 D C 0.891 176.814 176.300 -0.628 0.000 0.986 96 D CA 1.433 55.093 54.000 -0.567 0.000 0.847 96 D CB -0.049 40.190 40.800 -0.936 0.000 0.942 96 D HN 0.567 nan 8.370 nan 0.000 0.467 97 F N 0.534 120.496 119.950 0.020 0.000 2.765 97 F HA 0.319 4.847 4.527 0.003 0.000 0.302 97 F C 1.105 176.928 175.800 0.039 0.000 1.111 97 F CA -0.567 57.446 58.000 0.023 0.000 1.359 97 F CB -0.359 38.654 39.000 0.021 0.000 1.097 97 F HN -0.233 nan 8.300 nan 0.000 0.577 98 A N 0.656 123.540 122.820 0.106 0.000 2.366 98 A HA 0.613 4.936 4.320 0.004 0.000 0.272 98 A C 0.927 178.534 177.584 0.039 0.000 1.135 98 A CA 0.236 52.337 52.037 0.107 0.000 0.804 98 A CB -0.157 18.883 19.000 0.067 0.000 1.064 98 A HN 0.365 nan 8.150 nan 0.000 0.499 99 G N -0.208 108.645 108.800 0.087 0.000 2.882 99 G HA2 0.413 4.376 3.960 0.004 0.000 0.164 99 G HA3 0.413 4.376 3.960 0.004 0.000 0.164 99 G C -0.083 174.791 174.900 -0.042 0.000 1.429 99 G CA 0.194 45.318 45.100 0.040 0.000 1.059 99 G HN 0.541 nan 8.290 nan 0.000 0.581 100 D N -0.671 119.740 120.400 0.017 0.000 2.527 100 D HA 0.385 5.028 4.640 0.004 0.000 0.224 100 D C 0.751 177.171 176.300 0.200 0.000 1.217 100 D CA -0.172 53.824 54.000 -0.006 0.000 0.819 100 D CB 0.820 41.590 40.800 -0.050 0.000 1.061 100 D HN 0.430 nan 8.370 nan 0.000 0.515 101 A N 0.395 123.332 122.820 0.195 0.000 2.327 101 A HA 0.468 4.791 4.320 0.004 0.000 0.283 101 A C 0.601 178.149 177.584 -0.061 0.000 1.127 101 A CA -0.137 51.980 52.037 0.133 0.000 0.810 101 A CB 0.775 19.889 19.000 0.191 0.000 1.066 101 A HN 0.046 nan 8.150 nan 0.000 0.492 102 Q N 0.097 119.760 119.800 -0.229 0.000 2.139 102 Q HA 0.285 4.628 4.340 0.004 0.000 0.219 102 Q C -0.036 175.708 176.000 -0.427 0.000 0.805 102 Q CA 0.621 56.047 55.803 -0.628 0.000 1.024 102 Q CB 0.674 29.119 28.738 -0.488 0.000 1.163 102 Q HN 0.938 nan 8.270 nan 0.000 0.485 103 D N 0.912 121.280 120.400 -0.053 0.000 2.661 103 D HA 0.645 5.287 4.640 0.004 0.000 0.228 103 D C -1.386 175.135 176.300 0.368 0.000 1.183 103 D CA -0.570 53.552 54.000 0.203 0.000 0.844 103 D CB 2.116 nan 40.800 nan 0.000 1.555 103 D HN 0.166 nan 8.370 nan 0.000 0.453 104 I N 0.767 121.527 120.570 0.317 0.000 2.478 104 I HA 0.531 4.703 4.170 0.004 0.000 0.287 104 I C -2.628 173.544 176.117 0.091 0.000 1.042 104 I CA -2.451 58.952 61.300 0.170 0.000 1.067 104 I CB 2.696 40.710 38.000 0.023 0.000 1.233 104 I HN 0.170 nan 8.210 nan 0.000 0.431 105 P HA 0.043 nan 4.420 nan 0.000 0.264 105 P C 0.383 177.700 177.300 0.028 0.000 1.193 105 P CA -0.103 63.024 63.100 0.044 0.000 0.763 105 P CB 0.544 32.265 31.700 0.035 0.000 0.810 106 M N 3.412 123.028 119.600 0.028 0.000 2.202 106 M HA -0.191 4.292 4.480 0.004 0.000 0.262 106 M C 1.732 178.037 176.300 0.009 0.000 1.063 106 M CA 1.708 57.020 55.300 0.019 0.000 1.097 106 M CB -0.939 31.674 32.600 0.023 0.000 1.382 106 M HN 0.431 nan 8.290 nan 0.000 0.413 107 E N -1.129 119.077 120.200 0.010 0.000 2.097 107 E HA -0.211 4.142 4.350 0.004 0.000 0.196 107 E C 1.535 178.134 176.600 -0.002 0.000 1.000 107 E CA 1.976 58.379 56.400 0.005 0.000 0.804 107 E CB -0.055 29.650 29.700 0.008 0.000 0.740 107 E HN 0.577 nan 8.360 nan 0.000 0.454 108 T N 1.598 116.150 114.554 -0.004 0.000 2.746 108 T HA -0.121 4.231 4.350 0.004 0.000 0.267 108 T C 1.965 176.650 174.700 -0.026 0.000 1.039 108 T CA 1.144 63.235 62.100 -0.015 0.000 1.142 108 T CB -0.168 68.689 68.868 -0.018 0.000 0.866 108 T HN 0.180 nan 8.240 nan 0.000 0.444 109 L N 0.769 121.976 121.223 -0.027 0.000 2.141 109 L HA -0.014 4.328 4.340 0.004 0.000 0.209 109 L C 2.772 179.628 176.870 -0.022 0.000 1.094 109 L CA 0.980 55.800 54.840 -0.032 0.000 0.763 109 L CB -0.676 41.366 42.059 -0.028 0.000 0.908 109 L HN 0.140 nan 8.230 nan 0.000 0.437 110 E N 0.799 120.991 120.200 -0.013 0.000 2.153 110 E HA -0.202 4.151 4.350 0.004 0.000 0.194 110 E C 1.982 178.575 176.600 -0.013 0.000 0.988 110 E CA 1.040 57.434 56.400 -0.010 0.000 0.811 110 E CB -0.082 29.616 29.700 -0.004 0.000 0.746 110 E HN 0.603 nan 8.360 nan 0.000 0.466 111 E N 0.435 120.626 120.200 -0.015 0.000 2.110 111 E HA -0.143 4.209 4.350 0.004 0.000 0.193 111 E C 2.318 178.905 176.600 -0.021 0.000 0.988 111 E CA 1.205 57.596 56.400 -0.016 0.000 0.804 111 E CB -0.127 29.564 29.700 -0.015 0.000 0.745 111 E HN 0.263 nan 8.360 nan 0.000 0.458 112 V N 1.346 121.243 119.914 -0.027 0.000 2.667 112 V HA -0.154 3.969 4.120 0.004 0.000 0.252 112 V C 2.113 178.190 176.094 -0.028 0.000 1.065 112 V CA 1.551 63.831 62.300 -0.033 0.000 1.083 112 V CB -0.285 31.511 31.823 -0.044 0.000 0.692 112 V HN -0.045 nan 8.190 nan 0.000 0.468 113 K N 0.452 120.838 120.400 -0.023 0.000 2.167 113 K HA 0.143 4.466 4.320 0.004 0.000 0.203 113 K C 2.349 178.939 176.600 -0.016 0.000 1.052 113 K CA 1.277 57.552 56.287 -0.019 0.000 0.956 113 K CB -0.313 32.178 32.500 -0.015 0.000 0.735 113 K HN 0.610 nan 8.250 nan 0.000 0.451 114 A N 1.541 124.353 122.820 -0.015 0.000 1.933 114 A HA -0.105 4.218 4.320 0.004 0.000 0.218 114 A C 1.467 179.043 177.584 -0.014 0.000 1.175 114 A CA 1.646 53.676 52.037 -0.012 0.000 0.628 114 A CB -0.282 18.712 19.000 -0.011 0.000 0.814 114 A HN 0.413 nan 8.150 nan 0.000 0.444 115 S N 0.000 115.690 115.700 -0.017 0.000 2.498 115 S HA 0.000 4.473 4.470 0.004 0.000 0.327 115 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 115 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517