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 3lyg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNLANIVQR GWEALGAGDF DTLVTDYVEK XIFIXPGQAD VLKGRQAFRS DATA SEQUENCE ALDNLGEILP PGFEITGLRQ LEGENEIVSI VEWKSDKXIA SQLSVLFKFE DATA SEQUENCE GDQIYEERWF VDTEQWKSVF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 0 G C 0.000 174.870 174.900 -0.050 0.000 0.946 0 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 3 L N 2.121 123.178 121.223 -0.278 0.000 2.109 3 L HA 0.030 4.373 4.340 0.004 0.000 0.207 3 L C 2.568 179.294 176.870 -0.241 0.000 1.086 3 L CA 1.590 56.140 54.840 -0.483 0.000 0.760 3 L CB -0.383 41.205 42.059 -0.785 0.000 0.910 3 L HN 0.648 nan 8.230 nan 0.000 0.437 4 A N 0.609 123.353 122.820 -0.127 0.000 1.933 4 A HA -0.261 4.062 4.320 0.004 0.000 0.218 4 A C 2.051 179.619 177.584 -0.026 0.000 1.175 4 A CA 2.171 54.185 52.037 -0.038 0.000 0.628 4 A CB -0.729 18.265 19.000 -0.009 0.000 0.814 4 A HN 0.469 nan 8.150 nan 0.000 0.444 5 N N 0.135 118.810 118.700 -0.042 0.000 2.120 5 N HA -0.119 4.624 4.740 0.004 0.000 0.188 5 N C 1.472 176.968 175.510 -0.025 0.000 1.024 5 N CA 1.832 54.869 53.050 -0.021 0.000 0.852 5 N CB -0.410 38.062 38.487 -0.026 0.000 1.003 5 N HN 0.505 nan 8.380 nan 0.000 0.424 6 I N -0.428 120.111 120.570 -0.052 0.000 2.151 6 I HA -0.300 3.872 4.170 0.004 0.000 0.243 6 I C 2.036 178.105 176.117 -0.081 0.000 1.080 6 I CA 0.901 62.178 61.300 -0.038 0.000 1.339 6 I CB -0.315 37.689 38.000 0.006 0.000 1.039 6 I HN 0.045 nan 8.210 nan 0.000 0.409 7 V N 0.091 119.935 119.914 -0.116 0.000 2.261 7 V HA -0.353 3.770 4.120 0.004 0.000 0.246 7 V C 2.451 178.497 176.094 -0.080 0.000 1.047 7 V CA 2.072 64.192 62.300 -0.300 0.000 1.015 7 V CB -0.729 30.893 31.823 -0.334 0.000 0.642 7 V HN 0.479 nan 8.190 nan 0.000 0.446 8 Q N -0.428 119.422 119.800 0.084 0.000 2.077 8 Q HA -0.250 4.092 4.340 0.004 0.000 0.206 8 Q C 2.540 178.640 176.000 0.167 0.000 0.989 8 Q CA 1.832 57.753 55.803 0.197 0.000 0.853 8 Q CB -0.066 28.742 28.738 0.117 0.000 0.907 8 Q HN 0.474 nan 8.270 nan 0.000 0.418 9 R N -0.844 119.700 120.500 0.073 0.000 2.115 9 R HA -0.070 4.272 4.340 0.004 0.000 0.230 9 R C 2.204 178.541 176.300 0.062 0.000 1.111 9 R CA 1.205 57.345 56.100 0.066 0.000 0.976 9 R CB -0.960 29.360 30.300 0.033 0.000 0.870 9 R HN 0.405 nan 8.270 nan 0.000 0.445 10 G N -0.287 108.505 108.800 -0.012 0.000 2.408 10 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 10 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 10 G C 1.168 176.055 174.900 -0.021 0.000 1.150 10 G CA 0.223 45.288 45.100 -0.057 0.000 0.776 10 G HN 0.350 nan 8.290 nan 0.000 0.542 11 W N 0.995 122.358 121.300 0.105 0.000 2.363 11 W HA 0.048 4.710 4.660 0.004 0.000 0.296 11 W C 2.701 179.310 176.519 0.149 0.000 1.212 11 W CA 1.026 58.467 57.345 0.159 0.000 1.260 11 W CB 0.112 29.653 29.460 0.134 0.000 1.131 11 W HN 0.298 nan 8.180 nan 0.000 0.530 12 E N -0.078 120.310 120.200 0.313 0.000 2.072 12 E HA -0.160 4.193 4.350 0.004 0.000 0.191 12 E C 2.344 179.037 176.600 0.155 0.000 0.985 12 E CA 1.169 57.694 56.400 0.208 0.000 0.801 12 E CB -0.476 29.311 29.700 0.145 0.000 0.750 12 E HN 0.230 nan 8.360 nan 0.000 0.452 13 A N 1.257 124.155 122.820 0.130 0.000 1.902 13 A HA -0.173 4.150 4.320 0.004 0.000 0.217 13 A C 2.177 179.830 177.584 0.115 0.000 1.181 13 A CA 1.038 53.129 52.037 0.090 0.000 0.623 13 A CB -0.566 18.488 19.000 0.089 0.000 0.818 13 A HN 0.217 nan 8.150 nan 0.000 0.443 14 L N 0.117 121.465 121.223 0.209 0.000 2.017 14 L HA -0.053 4.290 4.340 0.004 0.000 0.208 14 L C 2.435 179.481 176.870 0.293 0.000 1.073 14 L CA 2.352 57.380 54.840 0.313 0.000 0.745 14 L CB -0.989 41.274 42.059 0.341 0.000 0.894 14 L HN 0.314 nan 8.230 nan 0.000 0.432 15 G N -1.389 107.582 108.800 0.285 0.000 2.432 15 G HA2 -0.194 3.769 3.960 0.004 0.000 0.219 15 G HA3 -0.194 3.769 3.960 0.004 0.000 0.219 15 G C 1.413 176.390 174.900 0.128 0.000 1.135 15 G CA 0.613 45.860 45.100 0.245 0.000 0.767 15 G HN 0.607 nan 8.290 nan 0.000 0.550 16 A N -0.377 122.480 122.820 0.061 0.000 2.251 16 A HA 0.476 4.799 4.320 0.004 0.000 0.209 16 A C 2.017 179.508 177.584 -0.156 0.000 1.187 16 A CA 1.219 53.243 52.037 -0.020 0.000 0.823 16 A CB -0.390 18.601 19.000 -0.015 0.000 0.846 16 A HN 1.541 nan 8.150 nan 0.000 0.486 17 G N -0.052 108.578 108.800 -0.285 0.000 2.160 17 G HA2 -0.271 3.692 3.960 0.004 0.000 0.251 17 G HA3 -0.271 3.692 3.960 0.004 0.000 0.251 17 G C 0.053 174.318 174.900 -1.058 0.000 1.008 17 G CA 0.462 45.028 45.100 -0.890 0.000 0.724 17 G HN 0.526 nan 8.290 nan 0.000 0.514 18 D N -0.024 120.060 120.400 -0.527 0.000 2.619 18 D HA 0.442 5.085 4.640 0.004 0.000 0.224 18 D C 1.360 177.572 176.300 -0.146 0.000 1.133 18 D CA -0.866 52.965 54.000 -0.282 0.000 1.017 18 D CB -0.524 40.211 40.800 -0.108 0.000 1.077 18 D HN 0.136 nan 8.370 nan 0.000 0.503 19 F N 0.295 120.227 119.950 -0.031 0.000 2.206 19 F HA -0.024 4.506 4.527 0.006 0.000 0.298 19 F C 2.042 177.811 175.800 -0.052 0.000 1.090 19 F CA 0.259 58.217 58.000 -0.071 0.000 1.323 19 F CB -0.421 38.499 39.000 -0.134 0.000 1.028 19 F HN 0.173 nan 8.300 nan 0.000 0.492 20 D N -0.171 120.302 120.400 0.122 0.000 2.123 20 D HA -0.140 4.502 4.640 0.004 0.000 0.196 20 D C 2.245 178.589 176.300 0.073 0.000 0.992 20 D CA 1.868 55.912 54.000 0.074 0.000 0.833 20 D CB -0.674 40.150 40.800 0.040 0.000 0.954 20 D HN 0.198 nan 8.370 nan 0.000 0.455 21 T N 1.037 115.628 114.554 0.062 0.000 2.770 21 T HA -0.092 4.260 4.350 0.004 0.000 0.263 21 T C 1.925 176.690 174.700 0.108 0.000 1.039 21 T CA 0.365 62.505 62.100 0.066 0.000 1.142 21 T CB -0.342 68.551 68.868 0.042 0.000 0.868 21 T HN 0.028 nan 8.240 nan 0.000 0.435 22 L N 2.518 123.824 121.223 0.137 0.000 2.013 22 L HA -0.111 4.232 4.340 0.004 0.000 0.212 22 L C 2.480 179.536 176.870 0.309 0.000 1.073 22 L CA 1.799 56.764 54.840 0.209 0.000 0.753 22 L CB -0.820 41.384 42.059 0.242 0.000 0.890 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 V N -3.379 116.675 119.914 0.234 0.000 3.141 23 V HA -0.101 4.022 4.120 0.004 0.000 0.265 23 V C 2.317 178.584 176.094 0.288 0.000 1.126 23 V CA 1.408 63.869 62.300 0.267 0.000 1.141 23 V CB -2.088 29.790 31.823 0.093 0.000 0.743 23 V HN 0.706 nan 8.190 nan 0.000 0.492 24 T N -2.795 111.876 114.554 0.196 0.000 3.051 24 T HA -0.157 4.196 4.350 0.004 0.000 0.269 24 T C 1.270 176.056 174.700 0.143 0.000 1.127 24 T CA 1.376 63.563 62.100 0.145 0.000 1.107 24 T CB -0.667 68.257 68.868 0.093 0.000 0.898 24 T HN 0.498 nan 8.240 nan 0.000 0.517 25 D N 0.191 120.690 120.400 0.165 0.000 2.363 25 D HA 0.107 4.750 4.640 0.004 0.000 0.220 25 D C -0.402 175.832 176.300 -0.110 0.000 0.994 25 D CA 0.544 54.544 54.000 -0.000 0.000 0.890 25 D CB -0.066 40.627 40.800 -0.178 0.000 0.906 25 D HN 0.526 nan 8.370 nan 0.000 0.530 26 Y N -0.275 120.031 120.300 0.009 0.000 2.468 26 Y HA 0.303 4.855 4.550 0.003 0.000 0.342 26 Y C 0.592 176.494 175.900 0.004 0.000 1.021 26 Y CA -1.599 56.482 58.100 -0.031 0.000 1.079 26 Y CB 1.346 39.762 38.460 -0.073 0.000 1.226 26 Y HN -0.309 nan 8.280 nan 0.000 0.460 27 V N -0.689 119.322 119.914 0.163 0.000 3.133 27 V HA 0.250 4.372 4.120 0.004 0.000 0.305 27 V C 0.883 177.037 176.094 0.101 0.000 1.084 27 V CA -0.472 61.897 62.300 0.116 0.000 1.089 27 V CB 1.157 33.041 31.823 0.102 0.000 1.073 27 V HN 0.962 nan 8.190 nan 0.000 0.477 28 E N 0.826 121.068 120.200 0.069 0.000 2.077 28 E HA -0.097 4.256 4.350 0.004 0.000 0.193 28 E C 0.778 177.402 176.600 0.039 0.000 0.989 28 E CA 1.467 57.896 56.400 0.048 0.000 0.800 28 E CB 0.062 29.782 29.700 0.035 0.000 0.746 28 E HN 0.705 nan 8.360 nan 0.000 0.452 32 F N 7.297 127.120 119.950 -0.211 0.000 2.445 32 F HA 0.746 5.277 4.527 0.006 0.000 0.348 32 F C -1.099 174.585 175.800 -0.192 0.000 1.125 32 F CA -0.527 57.328 58.000 -0.243 0.000 0.983 32 F CB 0.925 39.760 39.000 -0.274 0.000 1.198 32 F HN 0.216 nan 8.300 nan 0.000 0.436 36 G N 0.565 109.209 108.800 -0.260 0.000 2.462 36 G HA2 0.395 4.358 3.960 0.004 0.000 0.319 36 G HA3 0.395 4.358 3.960 0.004 0.000 0.319 36 G C 0.566 175.353 174.900 -0.189 0.000 1.171 36 G CA -0.097 44.901 45.100 -0.170 0.000 0.920 36 G HN -0.063 nan 8.290 nan 0.000 0.499 37 Q N 0.030 119.753 119.800 -0.129 0.000 2.364 37 Q HA -0.036 4.307 4.340 0.004 0.000 0.207 37 Q C 2.301 178.235 176.000 -0.109 0.000 0.970 37 Q CA 1.153 56.882 55.803 -0.123 0.000 0.888 37 Q CB -0.001 28.705 28.738 -0.054 0.000 0.951 37 Q HN 0.572 nan 8.270 nan 0.000 0.469 38 A N 0.452 123.214 122.820 -0.097 0.000 2.275 38 A HA 0.007 4.329 4.320 0.004 0.000 0.212 38 A C 0.149 177.670 177.584 -0.104 0.000 1.201 38 A CA -0.016 51.972 52.037 -0.082 0.000 0.843 38 A CB 0.338 19.303 19.000 -0.058 0.000 0.873 38 A HN 0.000 nan 8.150 nan 0.000 0.492 39 D N 1.146 121.455 120.400 -0.150 0.000 2.524 39 D HA 0.317 4.960 4.640 0.004 0.000 0.222 39 D C -0.917 175.260 176.300 -0.206 0.000 1.142 39 D CA 0.315 54.209 54.000 -0.176 0.000 0.973 39 D CB 1.043 41.705 40.800 -0.230 0.000 1.025 39 D HN -0.005 nan 8.370 nan 0.000 0.519 40 V N 3.133 122.964 119.914 -0.138 0.000 2.328 40 V HA 0.224 4.347 4.120 0.004 0.000 0.278 40 V C -0.004 176.051 176.094 -0.065 0.000 1.021 40 V CA -0.808 61.423 62.300 -0.116 0.000 0.838 40 V CB 1.622 33.394 31.823 -0.085 0.000 0.999 40 V HN 0.237 nan 8.190 nan 0.000 0.447 41 L N 6.483 127.687 121.223 -0.032 0.000 2.296 41 L HA 0.565 4.907 4.340 0.004 0.000 0.286 41 L C -0.088 176.805 176.870 0.038 0.000 1.023 41 L CA 0.014 54.875 54.840 0.034 0.000 0.812 41 L CB 1.224 43.368 42.059 0.141 0.000 1.223 41 L HN 0.510 nan 8.230 nan 0.000 0.421 42 K N 4.189 124.601 120.400 0.019 0.000 2.206 42 K HA 0.804 5.127 4.320 0.004 0.000 0.264 42 K C -0.368 176.239 176.600 0.012 0.000 0.967 42 K CA -0.415 55.879 56.287 0.012 0.000 0.844 42 K CB 1.530 34.034 32.500 0.006 0.000 1.099 42 K HN 0.917 nan 8.250 nan 0.000 0.441 43 G N 1.568 110.372 108.800 0.005 0.000 2.784 43 G HA2 -0.179 3.783 3.960 0.004 0.000 0.686 43 G HA3 -0.179 3.783 3.960 0.004 0.000 0.686 43 G C 0.053 174.955 174.900 0.003 0.000 1.156 43 G CA -0.572 44.532 45.100 0.005 0.000 0.757 43 G HN 0.719 nan 8.290 nan 0.000 0.642 44 R N 0.477 120.979 120.500 0.004 0.000 2.092 44 R HA -0.046 4.297 4.340 0.004 0.000 0.231 44 R C 2.528 178.842 176.300 0.022 0.000 1.119 44 R CA 2.058 58.166 56.100 0.013 0.000 0.970 44 R CB -0.200 30.116 30.300 0.027 0.000 0.864 44 R HN 0.703 nan 8.270 nan 0.000 0.440 45 Q N -0.320 119.482 119.800 0.003 0.000 2.084 45 Q HA -0.147 4.196 4.340 0.004 0.000 0.202 45 Q C 1.870 177.848 176.000 -0.036 0.000 0.978 45 Q CA 1.776 57.568 55.803 -0.019 0.000 0.844 45 Q CB -0.083 28.647 28.738 -0.014 0.000 0.898 45 Q HN 0.466 nan 8.270 nan 0.000 0.426 46 A N -0.019 122.792 122.820 -0.015 0.000 1.930 46 A HA -0.173 4.150 4.320 0.004 0.000 0.217 46 A C 1.793 179.358 177.584 -0.031 0.000 1.175 46 A CA 1.101 53.126 52.037 -0.021 0.000 0.627 46 A CB -0.821 18.181 19.000 0.003 0.000 0.815 46 A HN 0.591 nan 8.150 nan 0.000 0.443 47 F N 0.906 120.726 119.950 -0.216 0.000 2.102 47 F HA -0.140 4.389 4.527 0.003 0.000 0.298 47 F C 2.242 177.808 175.800 -0.389 0.000 1.105 47 F CA 2.044 59.821 58.000 -0.371 0.000 1.239 47 F CB -0.354 38.348 39.000 -0.496 0.000 0.991 47 F HN 0.211 nan 8.300 nan 0.000 0.474 48 R N 0.394 120.672 120.500 -0.370 0.000 2.105 48 R HA -0.146 4.197 4.340 0.004 0.000 0.239 48 R C 2.542 178.614 176.300 -0.380 0.000 1.135 48 R CA 1.730 57.569 56.100 -0.434 0.000 0.967 48 R CB -1.185 28.997 30.300 -0.197 0.000 0.861 48 R HN 0.377 nan 8.270 nan 0.000 0.442 49 S N -0.612 114.935 115.700 -0.255 0.000 2.356 49 S HA -0.083 4.390 4.470 0.004 0.000 0.223 49 S C 1.974 176.424 174.600 -0.251 0.000 1.032 49 S CA 1.244 59.325 58.200 -0.197 0.000 1.005 49 S CB -0.488 62.640 63.200 -0.121 0.000 0.867 49 S HN 0.508 nan 8.310 nan 0.000 0.449 50 A N 1.459 124.107 122.820 -0.286 0.000 1.972 50 A HA 0.054 4.376 4.320 0.004 0.000 0.219 50 A C 2.181 179.512 177.584 -0.422 0.000 1.169 50 A CA 1.378 53.245 52.037 -0.282 0.000 0.635 50 A CB -0.803 18.077 19.000 -0.200 0.000 0.810 50 A HN 0.602 nan 8.150 nan 0.000 0.446 51 L N -0.373 120.437 121.223 -0.689 0.000 2.191 51 L HA -0.183 4.159 4.340 0.004 0.000 0.212 51 L C 1.434 177.825 176.870 -0.798 0.000 1.103 51 L CA 1.129 55.376 54.840 -0.988 0.000 0.769 51 L CB -0.621 40.532 42.059 -1.510 0.000 0.908 51 L HN 0.301 nan 8.230 nan 0.000 0.438 52 D N -0.218 119.919 120.400 -0.439 0.000 2.378 52 D HA -0.139 4.504 4.640 0.004 0.000 0.222 52 D C 1.092 177.327 176.300 -0.109 0.000 0.980 52 D CA 0.914 54.810 54.000 -0.174 0.000 0.907 52 D CB -0.168 40.570 40.800 -0.103 0.000 0.899 52 D HN 0.239 nan 8.370 nan 0.000 0.527 53 N N 0.015 118.621 118.700 -0.157 0.000 2.338 53 N HA 0.029 4.772 4.740 0.004 0.000 0.251 53 N C 1.035 176.499 175.510 -0.076 0.000 1.199 53 N CA -0.146 52.853 53.050 -0.085 0.000 0.879 53 N CB 0.112 38.551 38.487 -0.079 0.000 1.159 53 N HN -0.086 nan 8.380 nan 0.000 0.514 54 L N 0.050 121.209 121.223 -0.107 0.000 2.079 54 L HA 0.109 4.452 4.340 0.004 0.000 0.210 54 L C 2.043 178.933 176.870 0.034 0.000 1.081 54 L CA 1.972 56.775 54.840 -0.063 0.000 0.752 54 L CB -0.858 41.172 42.059 -0.048 0.000 0.896 54 L HN 0.311 nan 8.230 nan 0.000 0.433 55 G N -1.151 107.686 108.800 0.063 0.000 2.475 55 G HA2 -0.243 3.719 3.960 0.004 0.000 0.220 55 G HA3 -0.243 3.719 3.960 0.004 0.000 0.220 55 G C 1.314 176.259 174.900 0.074 0.000 1.125 55 G CA 0.947 46.091 45.100 0.074 0.000 0.755 55 G HN 0.496 nan 8.290 nan 0.000 0.565 56 E N -0.341 119.901 120.200 0.070 0.000 2.472 56 E HA 0.192 4.544 4.350 0.004 0.000 0.196 56 E C 2.276 178.977 176.600 0.168 0.000 1.033 56 E CA -0.149 56.318 56.400 0.112 0.000 0.886 56 E CB 0.345 30.071 29.700 0.045 0.000 0.944 56 E HN 0.520 nan 8.360 nan 0.000 0.492 57 I N 0.458 121.100 120.570 0.120 0.000 2.703 57 I HA -0.028 4.145 4.170 0.004 0.000 0.259 57 I C 0.919 177.217 176.117 0.302 0.000 1.151 57 I CA 0.469 61.852 61.300 0.137 0.000 1.470 57 I CB 0.279 38.292 38.000 0.021 0.000 1.112 57 I HN -0.084 nan 8.210 nan 0.000 0.437 58 L N 2.281 123.576 121.223 0.119 0.000 2.334 58 L HA 0.379 4.721 4.340 0.004 0.000 0.275 58 L C -2.253 174.387 176.870 -0.384 0.000 1.036 58 L CA -2.016 52.724 54.840 -0.166 0.000 0.807 58 L CB 0.757 42.642 42.059 -0.291 0.000 1.231 58 L HN -0.197 nan 8.230 nan 0.000 0.438 59 P HA 0.175 nan 4.420 nan 0.000 0.272 59 P C -2.641 174.422 177.300 -0.394 0.000 1.240 59 P CA -1.701 60.669 63.100 -1.217 0.000 0.791 59 P CB -0.433 30.422 31.700 -1.409 0.000 0.978 60 P HA 0.064 nan 4.420 nan 0.000 0.263 60 P C 1.016 178.304 177.300 -0.020 0.000 1.195 60 P CA 1.303 64.353 63.100 -0.085 0.000 0.762 60 P CB -0.355 31.307 31.700 -0.063 0.000 0.799 61 G N 2.896 111.721 108.800 0.042 0.000 2.162 61 G HA2 -0.308 3.655 3.960 0.004 0.000 0.260 61 G HA3 -0.308 3.655 3.960 0.004 0.000 0.260 61 G C 0.100 175.074 174.900 0.125 0.000 0.976 61 G CA -0.464 44.677 45.100 0.068 0.000 0.655 61 G HN 0.551 nan 8.290 nan 0.000 0.533 62 F N 1.847 121.805 119.950 0.013 0.000 2.612 62 F HA 0.433 4.962 4.527 0.003 0.000 0.389 62 F C 0.530 176.411 175.800 0.135 0.000 1.055 62 F CA 0.964 59.014 58.000 0.083 0.000 1.232 62 F CB 0.510 39.516 39.000 0.010 0.000 1.044 62 F HN 0.326 nan 8.300 nan 0.000 0.560 63 E N 6.971 126.861 120.200 -0.517 0.000 2.304 63 E HA 0.354 4.706 4.350 0.004 0.000 0.277 63 E C -1.358 174.974 176.600 -0.446 0.000 0.898 63 E CA -0.823 55.383 56.400 -0.323 0.000 0.764 63 E CB 1.254 30.890 29.700 -0.106 0.000 1.216 63 E HN 0.652 nan 8.360 nan 0.000 0.419 64 I N 3.907 124.302 120.570 -0.291 0.000 2.416 64 I HA 0.111 4.284 4.170 0.004 0.000 0.288 64 I C 1.323 177.380 176.117 -0.101 0.000 1.051 64 I CA 0.112 61.301 61.300 -0.185 0.000 1.375 64 I CB 1.296 39.215 38.000 -0.135 0.000 1.407 64 I HN 0.705 nan 8.210 nan 0.000 0.516 65 T N 0.842 115.348 114.554 -0.080 0.000 2.985 65 T HA 0.316 4.669 4.350 0.004 0.000 0.254 65 T C 0.553 175.220 174.700 -0.055 0.000 1.021 65 T CA -0.121 61.942 62.100 -0.062 0.000 0.957 65 T CB 0.531 69.360 68.868 -0.066 0.000 1.047 65 T HN 0.693 nan 8.240 nan 0.000 0.511 66 G N 0.839 109.602 108.800 -0.061 0.000 2.733 66 G HA2 0.638 4.601 3.960 0.004 0.000 0.297 66 G HA3 0.638 4.601 3.960 0.004 0.000 0.297 66 G C -2.406 172.441 174.900 -0.087 0.000 1.422 66 G CA -0.724 44.342 45.100 -0.057 0.000 0.942 66 G HN 0.367 nan 8.290 nan 0.000 0.510 67 L N 1.126 122.299 121.223 -0.083 0.000 2.549 67 L HA 0.892 5.235 4.340 0.004 0.000 0.259 67 L C -0.556 176.281 176.870 -0.055 0.000 0.934 67 L CA -0.632 54.138 54.840 -0.118 0.000 0.865 67 L CB 2.010 43.962 42.059 -0.178 0.000 1.352 67 L HN 0.964 nan 8.230 nan 0.000 0.410 68 R N 2.660 123.139 120.500 -0.034 0.000 2.692 68 R HA 0.719 5.061 4.340 0.004 0.000 0.269 68 R C -1.794 174.532 176.300 0.045 0.000 1.030 68 R CA -1.032 55.073 56.100 0.008 0.000 0.882 68 R CB 1.731 32.034 30.300 0.005 0.000 1.250 68 R HN 0.452 nan 8.270 nan 0.000 0.465 69 Q N 1.932 121.768 119.800 0.062 0.000 2.337 69 Q HA 0.500 4.842 4.340 0.004 0.000 0.266 69 Q C -0.987 175.056 176.000 0.072 0.000 1.023 69 Q CA -0.961 54.899 55.803 0.095 0.000 0.829 69 Q CB 2.251 31.047 28.738 0.097 0.000 1.306 69 Q HN 0.464 nan 8.270 nan 0.000 0.449 70 L N 1.038 122.313 121.223 0.086 0.000 2.334 70 L HA 0.449 4.792 4.340 0.004 0.000 0.273 70 L C 0.195 177.110 176.870 0.075 0.000 1.013 70 L CA -0.323 54.556 54.840 0.064 0.000 0.816 70 L CB 1.550 43.641 42.059 0.053 0.000 1.278 70 L HN 0.461 nan 8.230 nan 0.000 0.431 71 E N 0.478 120.709 120.200 0.052 0.000 2.183 71 E HA 0.664 5.017 4.350 0.004 0.000 0.271 71 E C -0.403 176.225 176.600 0.046 0.000 0.919 71 E CA -0.546 55.882 56.400 0.047 0.000 0.781 71 E CB 2.159 31.873 29.700 0.023 0.000 1.140 71 E HN 0.757 nan 8.360 nan 0.000 0.402 72 G N 1.681 110.516 108.800 0.059 0.000 3.209 72 G HA2 0.262 4.224 3.960 0.004 0.000 0.236 72 G HA3 0.262 4.224 3.960 0.004 0.000 0.236 72 G C -0.812 174.119 174.900 0.051 0.000 1.329 72 G CA -0.662 44.472 45.100 0.056 0.000 1.015 72 G HN 0.425 nan 8.290 nan 0.000 0.571 73 E N 0.849 121.083 120.200 0.057 0.000 1.932 73 E HA 0.184 4.537 4.350 0.004 0.000 0.275 73 E C -0.269 176.379 176.600 0.080 0.000 1.159 73 E CA -0.024 56.409 56.400 0.054 0.000 0.905 73 E CB 0.294 30.025 29.700 0.050 0.000 1.059 73 E HN 0.459 nan 8.360 nan 0.000 0.400 74 N N 2.717 121.452 118.700 0.059 0.000 2.725 74 N HA -0.241 4.502 4.740 0.004 0.000 0.249 74 N C -1.378 174.261 175.510 0.215 0.000 1.103 74 N CA 1.606 54.707 53.050 0.086 0.000 0.707 74 N CB -0.628 37.930 38.487 0.118 0.000 1.043 74 N HN 0.717 nan 8.380 nan 0.000 0.553 75 E N -1.231 119.083 120.200 0.189 0.000 2.413 75 E HA 0.656 5.009 4.350 0.004 0.000 0.277 75 E C -1.108 175.635 176.600 0.238 0.000 0.958 75 E CA -1.044 55.535 56.400 0.299 0.000 0.779 75 E CB 1.645 31.474 29.700 0.215 0.000 1.278 75 E HN -0.025 nan 8.360 nan 0.000 0.456 76 I N 1.480 122.253 120.570 0.338 0.000 2.686 76 I HA 0.380 4.553 4.170 0.004 0.000 0.295 76 I C -0.815 175.510 176.117 0.346 0.000 1.114 76 I CA -1.080 60.401 61.300 0.301 0.000 1.038 76 I CB 1.993 40.191 38.000 0.331 0.000 1.238 76 I HN 0.480 nan 8.210 nan 0.000 0.420 77 V N 4.004 124.070 119.914 0.253 0.000 2.448 77 V HA 0.391 4.513 4.120 0.004 0.000 0.295 77 V C 0.195 176.440 176.094 0.252 0.000 1.025 77 V CA -0.456 61.983 62.300 0.231 0.000 0.859 77 V CB 2.024 33.925 31.823 0.130 0.000 0.988 77 V HN 0.799 nan 8.190 nan 0.000 0.431 78 S N 5.820 121.719 115.700 0.332 0.000 2.499 78 S HA 0.571 5.043 4.470 0.004 0.000 0.279 78 S C -0.298 174.370 174.600 0.113 0.000 1.219 78 S CA -0.452 57.912 58.200 0.274 0.000 1.062 78 S CB 0.728 64.238 63.200 0.517 0.000 0.978 78 S HN 0.437 nan 8.310 nan 0.000 0.489 79 I N 3.702 124.301 120.570 0.048 0.000 2.331 79 I HA 0.344 4.516 4.170 0.004 0.000 0.292 79 I C -0.314 175.775 176.117 -0.047 0.000 0.998 79 I CA -0.624 60.682 61.300 0.011 0.000 1.267 79 I CB 0.926 38.935 38.000 0.015 0.000 1.386 79 I HN 0.250 nan 8.210 nan 0.000 0.476 80 V N 6.691 126.579 119.914 -0.043 0.000 2.378 80 V HA 0.322 4.444 4.120 0.004 0.000 0.288 80 V C 0.119 176.279 176.094 0.110 0.000 1.016 80 V CA -0.775 61.474 62.300 -0.085 0.000 0.840 80 V CB 1.552 33.248 31.823 -0.212 0.000 0.994 80 V HN 0.656 nan 8.190 nan 0.000 0.431 81 E N 6.101 126.332 120.200 0.051 0.000 2.197 81 E HA 0.501 4.853 4.350 0.004 0.000 0.281 81 E C -0.865 175.799 176.600 0.106 0.000 0.995 81 E CA -0.407 56.030 56.400 0.063 0.000 0.808 81 E CB 1.552 31.238 29.700 -0.023 0.000 1.093 81 E HN 0.745 nan 8.360 nan 0.000 0.394 82 W N 2.254 123.506 121.300 -0.079 0.000 3.062 82 W HA 0.588 5.250 4.660 0.005 0.000 0.336 82 W C -1.324 175.124 176.519 -0.118 0.000 1.224 82 W CA -1.037 56.204 57.345 -0.173 0.000 1.159 82 W CB 0.652 30.005 29.460 -0.179 0.000 1.454 82 W HN 0.494 nan 8.180 nan 0.000 0.569 83 K N 0.834 121.241 120.400 0.012 0.000 2.469 83 K HA 0.820 5.142 4.320 0.004 0.000 0.268 83 K C -0.775 175.923 176.600 0.164 0.000 1.027 83 K CA -0.628 55.617 56.287 -0.070 0.000 0.893 83 K CB 1.999 34.433 32.500 -0.110 0.000 1.460 83 K HN 0.713 nan 8.250 nan 0.000 0.449 84 S N -0.813 114.956 115.700 0.116 0.000 2.727 84 S HA 0.247 4.720 4.470 0.004 0.000 0.278 84 S C -0.285 174.342 174.600 0.046 0.000 1.186 84 S CA -0.596 57.688 58.200 0.139 0.000 0.836 84 S CB 1.010 64.371 63.200 0.268 0.000 1.186 84 S HN 0.605 nan 8.310 nan 0.000 0.499 85 D N 0.949 121.364 120.400 0.026 0.000 2.149 85 D HA 0.055 4.697 4.640 0.004 0.000 0.198 85 D C 0.528 176.827 176.300 -0.002 0.000 0.990 85 D CA 1.525 55.527 54.000 0.004 0.000 0.839 85 D CB -0.116 40.681 40.800 -0.004 0.000 0.948 85 D HN 0.445 nan 8.370 nan 0.000 0.460 89 A N 0.317 122.981 122.820 -0.260 0.000 2.573 89 A HA 0.794 5.117 4.320 0.004 0.000 0.299 89 A C -0.767 176.538 177.584 -0.465 0.000 1.060 89 A CA 0.273 52.106 52.037 -0.340 0.000 0.736 89 A CB 1.764 20.640 19.000 -0.207 0.000 1.280 89 A HN 0.087 nan 8.150 nan 0.000 0.401 90 S N 0.545 115.802 115.700 -0.738 0.000 2.688 90 S HA 0.809 5.282 4.470 0.004 0.000 0.275 90 S C -1.655 172.645 174.600 -0.500 0.000 1.175 90 S CA -0.367 57.433 58.200 -0.666 0.000 0.818 90 S CB 1.687 64.365 63.200 -0.870 0.000 1.157 90 S HN 0.839 nan 8.310 nan 0.000 0.482 91 Q N 0.314 120.094 119.800 -0.035 0.000 2.421 91 Q HA 0.694 5.037 4.340 0.004 0.000 0.280 91 Q C -1.603 174.672 176.000 0.458 0.000 1.085 91 Q CA -0.864 55.080 55.803 0.235 0.000 0.807 91 Q CB 2.231 31.027 28.738 0.097 0.000 1.405 91 Q HN 0.622 nan 8.270 nan 0.000 0.419 92 L N -1.653 119.807 121.223 0.396 0.000 2.491 92 L HA 0.892 5.234 4.340 0.004 0.000 0.254 92 L C -0.697 176.232 176.870 0.099 0.000 1.048 92 L CA -0.698 54.287 54.840 0.242 0.000 0.855 92 L CB 1.867 44.037 42.059 0.184 0.000 1.466 92 L HN 0.643 nan 8.230 nan 0.000 0.409 93 S N -0.493 115.251 115.700 0.073 0.000 2.599 93 S HA 0.968 5.441 4.470 0.004 0.000 0.294 93 S C -0.996 173.573 174.600 -0.052 0.000 1.094 93 S CA -0.673 57.553 58.200 0.044 0.000 0.931 93 S CB 1.963 65.222 63.200 0.098 0.000 1.093 93 S HN 0.785 nan 8.310 nan 0.000 0.488 94 V N 2.207 122.046 119.914 -0.124 0.000 2.623 94 V HA 0.529 4.652 4.120 0.004 0.000 0.304 94 V C -0.929 174.965 176.094 -0.334 0.000 1.054 94 V CA -0.680 61.355 62.300 -0.441 0.000 0.882 94 V CB 1.411 32.765 31.823 -0.781 0.000 1.002 94 V HN 0.940 nan 8.190 nan 0.000 0.424 95 L N 5.312 126.330 121.223 -0.341 0.000 2.289 95 L HA 0.730 5.072 4.340 0.004 0.000 0.285 95 L C -1.233 175.334 176.870 -0.505 0.000 1.049 95 L CA 0.330 55.054 54.840 -0.193 0.000 0.804 95 L CB 0.868 42.955 42.059 0.047 0.000 1.195 95 L HN 0.484 nan 8.230 nan 0.000 0.428 96 F N 4.222 124.155 119.950 -0.028 0.000 2.445 96 F HA 0.519 5.050 4.527 0.007 0.000 0.348 96 F C 0.019 175.722 175.800 -0.162 0.000 1.125 96 F CA -0.716 57.176 58.000 -0.180 0.000 0.983 96 F CB 1.300 40.185 39.000 -0.192 0.000 1.198 96 F HN 0.310 nan 8.300 nan 0.000 0.436 97 K N 3.353 123.622 120.400 -0.219 0.000 2.138 97 K HA 0.630 4.952 4.320 0.004 0.000 0.263 97 K C -1.342 175.115 176.600 -0.239 0.000 0.965 97 K CA -0.654 55.534 56.287 -0.166 0.000 0.868 97 K CB 1.634 33.916 32.500 -0.362 0.000 1.083 97 K HN 0.355 nan 8.250 nan 0.000 0.443 98 F N 0.944 120.974 119.950 0.134 0.000 2.508 98 F HA 0.216 4.744 4.527 0.003 0.000 0.325 98 F C 0.338 176.326 175.800 0.313 0.000 1.090 98 F CA -0.755 57.363 58.000 0.196 0.000 0.945 98 F CB 1.846 40.893 39.000 0.078 0.000 1.156 98 F HN 0.457 nan 8.300 nan 0.000 0.463 99 E N 2.327 122.785 120.200 0.431 0.000 2.073 99 E HA 0.483 4.836 4.350 0.004 0.000 0.269 99 E C 0.683 177.387 176.600 0.173 0.000 0.917 99 E CA 0.128 56.644 56.400 0.193 0.000 0.757 99 E CB 0.625 30.356 29.700 0.052 0.000 1.111 99 E HN 0.846 nan 8.360 nan 0.000 0.410 100 G N 5.312 114.191 108.800 0.132 0.000 2.596 100 G HA2 -0.334 3.629 3.960 0.004 0.000 0.304 100 G HA3 -0.334 3.629 3.960 0.004 0.000 0.304 100 G C 0.317 175.296 174.900 0.132 0.000 1.189 100 G CA 0.437 45.595 45.100 0.098 0.000 0.986 100 G HN 0.676 nan 8.290 nan 0.000 0.548 101 D N 2.043 122.516 120.400 0.122 0.000 2.424 101 D HA 0.275 4.918 4.640 0.004 0.000 0.220 101 D C 0.894 177.384 176.300 0.317 0.000 1.150 101 D CA 0.423 54.495 54.000 0.120 0.000 0.831 101 D CB 0.560 41.373 40.800 0.022 0.000 0.981 101 D HN 0.519 nan 8.370 nan 0.000 0.500 102 Q N 0.107 120.114 119.800 0.344 0.000 2.345 102 Q HA 0.508 4.851 4.340 0.004 0.000 0.268 102 Q C -0.209 175.799 176.000 0.013 0.000 1.054 102 Q CA -0.789 55.128 55.803 0.190 0.000 0.835 102 Q CB 2.866 31.665 28.738 0.100 0.000 1.339 102 Q HN 0.048 nan 8.270 nan 0.000 0.447 103 I N 2.448 122.766 120.570 -0.419 0.000 2.441 103 I HA -0.002 4.171 4.170 0.004 0.000 0.287 103 I C 0.292 176.289 176.117 -0.199 0.000 1.049 103 I CA 0.123 60.987 61.300 -0.727 0.000 1.381 103 I CB 0.312 37.685 38.000 -1.045 0.000 1.409 103 I HN 0.781 nan 8.210 nan 0.000 0.523 104 Y N 3.478 123.664 120.300 -0.191 0.000 2.444 104 Y HA 0.438 4.990 4.550 0.003 0.000 0.252 104 Y C 0.364 176.232 175.900 -0.054 0.000 1.091 104 Y CA -0.454 57.606 58.100 -0.067 0.000 1.276 104 Y CB 0.346 38.789 38.460 -0.030 0.000 1.170 104 Y HN 0.527 nan 8.280 nan 0.000 0.517 105 E N 1.348 121.152 120.200 -0.660 0.000 2.274 105 E HA 0.237 4.590 4.350 0.004 0.000 0.269 105 E C -1.685 174.711 176.600 -0.341 0.000 0.891 105 E CA -0.603 55.513 56.400 -0.475 0.000 0.784 105 E CB 1.596 30.913 29.700 -0.640 0.000 1.225 105 E HN 0.362 nan 8.360 nan 0.000 0.412 106 E N 4.874 124.967 120.200 -0.180 0.000 2.182 106 E HA 0.313 4.666 4.350 0.004 0.000 0.258 106 E C -1.216 175.301 176.600 -0.139 0.000 0.879 106 E CA -0.736 55.572 56.400 -0.155 0.000 0.754 106 E CB 1.141 30.921 29.700 0.134 0.000 1.162 106 E HN 0.375 nan 8.360 nan 0.000 0.419 107 R N 5.078 125.401 120.500 -0.294 0.000 2.435 107 R HA 0.271 4.613 4.340 0.004 0.000 0.308 107 R C -1.539 174.469 176.300 -0.487 0.000 0.975 107 R CA -0.627 55.244 56.100 -0.381 0.000 0.867 107 R CB 0.681 30.704 30.300 -0.461 0.000 1.171 107 R HN 0.412 nan 8.270 nan 0.000 0.470 108 W N 4.735 125.624 121.300 -0.685 0.000 2.315 108 W HA 0.305 4.967 4.660 0.003 0.000 0.316 108 W C -0.563 175.526 176.519 -0.717 0.000 1.211 108 W CA -0.198 56.810 57.345 -0.561 0.000 1.201 108 W CB 0.522 29.704 29.460 -0.464 0.000 1.184 108 W HN 0.399 nan 8.180 nan 0.000 0.544 109 F N 3.325 123.266 119.950 -0.015 0.000 2.325 109 F HA 0.486 5.016 4.527 0.004 0.000 0.369 109 F C -0.165 175.629 175.800 -0.009 0.000 1.095 109 F CA -1.019 56.967 58.000 -0.024 0.000 1.082 109 F CB 0.573 39.553 39.000 -0.034 0.000 1.289 109 F HN -0.198 nan 8.300 nan 0.000 0.462 110 V N 2.042 122.016 119.914 0.101 0.000 2.588 110 V HA 0.225 4.347 4.120 0.004 0.000 0.304 110 V C -0.530 175.624 176.094 0.099 0.000 1.042 110 V CA -1.011 61.311 62.300 0.036 0.000 0.877 110 V CB 2.171 33.851 31.823 -0.238 0.000 0.996 110 V HN 0.472 nan 8.190 nan 0.000 0.425 111 D N 3.292 123.802 120.400 0.184 0.000 2.357 111 D HA 0.020 4.662 4.640 0.004 0.000 0.265 111 D C 1.493 177.943 176.300 0.250 0.000 1.334 111 D CA 0.563 54.683 54.000 0.201 0.000 0.984 111 D CB 1.244 42.180 40.800 0.226 0.000 1.077 111 D HN 0.777 nan 8.370 nan 0.000 0.514 112 T N 0.907 115.568 114.554 0.177 0.000 2.821 112 T HA -0.149 4.204 4.350 0.004 0.000 0.267 112 T C 1.542 176.389 174.700 0.246 0.000 1.046 112 T CA 0.812 63.035 62.100 0.205 0.000 1.139 112 T CB -0.130 68.797 68.868 0.098 0.000 0.871 112 T HN 0.414 nan 8.240 nan 0.000 0.454 113 E N 1.137 121.447 120.200 0.184 0.000 2.058 113 E HA -0.230 4.122 4.350 0.004 0.000 0.194 113 E C 2.449 179.177 176.600 0.212 0.000 0.997 113 E CA 1.403 57.902 56.400 0.166 0.000 0.801 113 E CB -0.218 29.555 29.700 0.122 0.000 0.746 113 E HN 0.653 nan 8.360 nan 0.000 0.450 114 Q N 0.303 120.257 119.800 0.256 0.000 2.046 114 Q HA -0.188 4.155 4.340 0.004 0.000 0.200 114 Q C 2.026 178.278 176.000 0.419 0.000 0.975 114 Q CA 1.218 57.199 55.803 0.297 0.000 0.836 114 Q CB -0.234 28.686 28.738 0.302 0.000 0.896 114 Q HN 0.482 nan 8.270 nan 0.000 0.428 115 W N 1.492 122.963 121.300 0.286 0.000 2.318 115 W HA -0.251 4.412 4.660 0.004 0.000 0.313 115 W C 1.530 178.292 176.519 0.406 0.000 1.221 115 W CA 1.709 59.260 57.345 0.343 0.000 1.266 115 W CB -0.025 29.591 29.460 0.260 0.000 1.150 115 W HN 0.153 nan 8.180 nan 0.000 0.496 116 K N 0.211 120.865 120.400 0.423 0.000 2.283 116 K HA -0.143 4.179 4.320 0.004 0.000 0.202 116 K C 2.146 178.892 176.600 0.244 0.000 1.048 116 K CA 1.665 58.102 56.287 0.251 0.000 0.948 116 K CB -0.316 32.270 32.500 0.144 0.000 0.742 116 K HN 0.099 nan 8.250 nan 0.000 0.458 117 S N 0.369 116.199 115.700 0.218 0.000 2.489 117 S HA -0.052 4.421 4.470 0.004 0.000 0.228 117 S C 1.735 176.415 174.600 0.134 0.000 0.995 117 S CA 0.658 58.951 58.200 0.156 0.000 0.934 117 S CB -0.198 63.081 63.200 0.131 0.000 0.771 117 S HN 0.158 nan 8.310 nan 0.000 0.522 118 V N -2.231 117.754 119.914 0.118 0.000 3.514 118 V HA 0.498 4.620 4.120 0.004 0.000 0.301 118 V C 0.281 176.270 176.094 -0.177 0.000 1.346 118 V CA -0.788 61.501 62.300 -0.018 0.000 1.156 118 V CB -1.555 30.264 31.823 -0.007 0.000 1.029 118 V HN 0.237 nan 8.190 nan 0.000 0.428 119 F N 0.000 119.884 119.950 -0.109 0.000 2.286 119 F HA 0.000 4.529 4.527 0.004 0.000 0.279 119 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 119 F CB 0.000 38.918 39.000 -0.136 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574