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 3gqs_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRFLLKVLAX ANIGAEFHLD SGKTYIVGSD PQVADIVLSD MSISRQHAKI DATA SEQUENCE IIGNDNSVLI EDLGSKNGVI VEGRKIEHQS TLSANQVVAL GTTLFLLVDY DATA SEQUENCE A 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.534 174.600 -0.110 0.000 1.055 3 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 3 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 4 R N 1.360 121.774 120.500 -0.143 0.000 2.288 4 R HA 0.600 4.940 4.340 0.000 0.000 0.326 4 R C -1.660 174.625 176.300 -0.025 0.000 0.959 4 R CA -0.602 55.498 56.100 0.001 0.000 0.834 4 R CB 0.356 30.651 30.300 -0.008 0.000 1.157 4 R HN 0.595 nan 8.270 nan 0.000 0.470 5 F N 4.429 124.518 119.950 0.232 0.000 2.399 5 F HA 0.457 4.984 4.527 0.000 0.000 0.334 5 F C -0.121 175.811 175.800 0.219 0.000 1.097 5 F CA -0.613 57.495 58.000 0.180 0.000 1.076 5 F CB 1.280 40.346 39.000 0.111 0.000 1.162 5 F HN 0.247 nan 8.300 nan 0.000 0.495 6 L N 3.173 124.612 121.223 0.360 0.000 2.422 6 L HA 0.501 4.841 4.340 0.000 0.000 0.264 6 L C -1.077 175.899 176.870 0.176 0.000 0.984 6 L CA -0.525 54.461 54.840 0.244 0.000 0.819 6 L CB 2.190 44.378 42.059 0.216 0.000 1.330 6 L HN 0.519 nan 8.230 nan 0.000 0.410 7 L N 3.736 125.024 121.223 0.108 0.000 2.257 7 L HA 0.522 4.862 4.340 0.000 0.000 0.290 7 L C -0.567 176.340 176.870 0.061 0.000 1.044 7 L CA -0.316 54.569 54.840 0.076 0.000 0.810 7 L CB 0.466 42.493 42.059 -0.053 0.000 1.193 7 L HN 0.677 nan 8.230 nan 0.000 0.425 8 K N 4.528 124.986 120.400 0.097 0.000 2.274 8 K HA 0.524 4.844 4.320 0.000 0.000 0.262 8 K C -1.185 175.479 176.600 0.106 0.000 0.961 8 K CA -0.884 55.432 56.287 0.048 0.000 0.833 8 K CB 1.970 34.490 32.500 0.034 0.000 1.102 8 K HN 0.309 nan 8.250 nan 0.000 0.436 9 V N 5.395 125.344 119.914 0.058 0.000 2.508 9 V HA 0.032 4.152 4.120 0.000 0.000 0.281 9 V C 1.146 177.283 176.094 0.071 0.000 1.041 9 V CA -0.253 62.108 62.300 0.102 0.000 1.016 9 V CB 0.482 32.346 31.823 0.068 0.000 0.984 9 V HN 0.803 nan 8.190 nan 0.000 0.478 10 L N 3.974 125.250 121.223 0.089 0.000 2.354 10 L HA 0.545 4.885 4.340 0.000 0.000 0.212 10 L C 0.881 177.772 176.870 0.036 0.000 1.091 10 L CA 1.027 55.898 54.840 0.051 0.000 0.828 10 L CB 0.012 42.098 42.059 0.044 0.000 0.973 10 L HN 0.838 nan 8.230 nan 0.000 0.461 14 N N -0.495 118.227 118.700 0.036 0.000 2.467 14 N HA 0.625 5.365 4.740 0.000 0.000 0.278 14 N C 0.361 175.888 175.510 0.029 0.000 1.306 14 N CA 0.642 53.715 53.050 0.037 0.000 0.905 14 N CB -0.330 38.189 38.487 0.054 0.000 1.236 14 N HN 2.042 nan 8.380 nan 0.000 0.509 15 I N -0.692 119.892 120.570 0.022 0.000 2.996 15 I HA 0.440 4.610 4.170 0.000 0.000 0.311 15 I C 1.803 177.918 176.117 -0.004 0.000 1.219 15 I CA 0.975 62.283 61.300 0.014 0.000 1.452 15 I CB -0.708 37.299 38.000 0.012 0.000 1.319 15 I HN 1.447 nan 8.210 nan 0.000 0.564 16 G N 3.248 112.039 108.800 -0.016 0.000 2.397 16 G HA2 0.240 4.200 3.960 0.000 0.000 0.211 16 G HA3 0.240 4.200 3.960 0.000 0.000 0.211 16 G C 1.036 175.877 174.900 -0.098 0.000 1.077 16 G CA 0.395 45.469 45.100 -0.043 0.000 0.649 16 G HN 2.839 nan 8.290 nan 0.000 0.511 17 A N 0.764 123.513 122.820 -0.118 0.000 2.598 17 A HA 0.438 4.758 4.320 0.000 0.000 0.239 17 A C 0.352 177.675 177.584 -0.435 0.000 1.032 17 A CA 1.871 53.733 52.037 -0.291 0.000 0.760 17 A CB 0.047 18.958 19.000 -0.148 0.000 0.946 17 A HN 1.010 nan 8.150 nan 0.000 0.512 18 E N 1.237 121.001 120.200 -0.726 0.000 2.278 18 E HA 0.610 4.960 4.350 0.000 0.000 0.272 18 E C -1.966 174.207 176.600 -0.711 0.000 0.890 18 E CA -0.440 55.633 56.400 -0.545 0.000 0.770 18 E CB 0.977 30.542 29.700 -0.225 0.000 1.212 18 E HN 0.478 nan 8.360 nan 0.000 0.415 19 F N 2.412 122.359 119.950 -0.006 0.000 2.536 19 F HA 0.234 4.761 4.527 0.000 0.000 0.322 19 F C -0.023 175.784 175.800 0.012 0.000 1.144 19 F CA -0.815 57.175 58.000 -0.017 0.000 0.924 19 F CB 1.494 40.440 39.000 -0.090 0.000 1.181 19 F HN 0.484 nan 8.300 nan 0.000 0.438 20 H N 4.716 123.859 119.070 0.123 0.000 2.975 20 H HA 0.352 4.908 4.556 0.000 0.000 0.303 20 H C -1.007 174.315 175.328 -0.009 0.000 1.023 20 H CA -0.207 55.885 56.048 0.073 0.000 1.473 20 H CB 0.701 30.512 29.762 0.081 0.000 1.498 20 H HN 0.572 nan 8.280 nan 0.000 0.549 21 L N 6.237 127.387 121.223 -0.121 0.000 2.265 21 L HA 0.160 4.500 4.340 0.000 0.000 0.289 21 L C -0.018 176.742 176.870 -0.183 0.000 1.033 21 L CA -0.840 53.753 54.840 -0.413 0.000 0.814 21 L CB 1.232 43.054 42.059 -0.395 0.000 1.203 21 L HN 0.657 nan 8.230 nan 0.000 0.423 22 D N 1.557 121.907 120.400 -0.082 0.000 2.341 22 D HA 0.099 4.739 4.640 0.000 0.000 0.245 22 D C 0.359 176.715 176.300 0.094 0.000 1.106 22 D CA 0.044 53.992 54.000 -0.087 0.000 0.905 22 D CB 1.561 42.345 40.800 -0.027 0.000 1.202 22 D HN 0.499 nan 8.370 nan 0.000 0.426 23 S N 0.087 115.859 115.700 0.119 0.000 2.549 23 S HA 0.406 4.876 4.470 0.000 0.000 0.279 23 S C 1.207 175.854 174.600 0.079 0.000 1.321 23 S CA 0.118 58.398 58.200 0.133 0.000 1.054 23 S CB 1.094 64.392 63.200 0.163 0.000 0.899 23 S HN 0.780 nan 8.310 nan 0.000 0.497 24 G N 2.200 111.036 108.800 0.060 0.000 2.148 24 G HA2 -0.209 3.752 3.960 0.000 0.000 0.254 24 G HA3 -0.209 3.752 3.960 0.000 0.000 0.254 24 G C -0.069 174.831 174.900 0.001 0.000 0.981 24 G CA 0.413 45.529 45.100 0.027 0.000 0.670 24 G HN 0.806 nan 8.290 nan 0.000 0.528 25 K N -0.141 120.269 120.400 0.016 0.000 2.295 25 K HA 0.684 5.004 4.320 0.000 0.000 0.239 25 K C -0.661 175.903 176.600 -0.059 0.000 0.991 25 K CA -0.573 55.669 56.287 -0.074 0.000 0.845 25 K CB 1.854 34.264 32.500 -0.151 0.000 1.197 25 K HN 0.071 nan 8.250 nan 0.000 0.441 26 T N 1.393 115.814 114.554 -0.221 0.000 2.829 26 T HA 0.495 4.845 4.350 0.000 0.000 0.280 26 T C -1.244 173.269 174.700 -0.312 0.000 0.999 26 T CA -0.567 61.456 62.100 -0.130 0.000 0.983 26 T CB 0.412 69.220 68.868 -0.101 0.000 0.968 26 T HN 0.324 nan 8.240 nan 0.000 0.446 27 Y N 1.394 121.657 120.300 -0.062 0.000 2.406 27 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 27 Y C -0.058 175.801 175.900 -0.069 0.000 0.975 27 Y CA -1.119 56.933 58.100 -0.079 0.000 1.056 27 Y CB 1.360 39.758 38.460 -0.102 0.000 1.210 27 Y HN 0.477 nan 8.280 nan 0.000 0.448 28 I N 4.054 124.656 120.570 0.053 0.000 2.353 28 I HA 0.369 4.539 4.170 0.000 0.000 0.293 28 I C -0.755 175.367 176.117 0.010 0.000 0.992 28 I CA -0.924 60.393 61.300 0.027 0.000 1.268 28 I CB 1.151 39.152 38.000 0.002 0.000 1.387 28 I HN 0.257 nan 8.210 nan 0.000 0.478 29 V N 5.720 125.641 119.914 0.012 0.000 2.370 29 V HA 0.846 4.966 4.120 0.000 0.000 0.283 29 V C 0.468 176.583 176.094 0.034 0.000 1.023 29 V CA -0.174 62.108 62.300 -0.030 0.000 0.857 29 V CB 0.979 32.741 31.823 -0.101 0.000 0.985 29 V HN 1.009 nan 8.190 nan 0.000 0.443 30 G N 2.628 111.438 108.800 0.017 0.000 2.554 30 G HA2 0.457 4.417 3.960 0.000 0.000 0.306 30 G HA3 0.457 4.417 3.960 0.000 0.000 0.306 30 G C 0.288 175.207 174.900 0.031 0.000 1.320 30 G CA 0.274 45.410 45.100 0.058 0.000 0.800 30 G HN 0.669 nan 8.290 nan 0.000 0.481 31 S N -1.443 114.285 115.700 0.046 0.000 2.503 31 S HA 0.178 4.648 4.470 0.000 0.000 0.215 31 S C 0.267 174.879 174.600 0.020 0.000 1.003 31 S CA 0.735 58.955 58.200 0.033 0.000 0.910 31 S CB 0.349 63.575 63.200 0.044 0.000 0.790 31 S HN 0.485 nan 8.310 nan 0.000 0.514 32 D N 3.097 123.507 120.400 0.017 0.000 2.359 32 D HA 0.330 4.970 4.640 0.000 0.000 0.230 32 D C -1.747 174.552 176.300 -0.003 0.000 1.118 32 D CA -2.441 51.563 54.000 0.008 0.000 0.844 32 D CB 1.859 42.664 40.800 0.008 0.000 1.059 32 D HN 0.012 nan 8.370 nan 0.000 0.493 33 P HA -0.102 nan 4.420 nan 0.000 0.226 33 P C 0.768 178.057 177.300 -0.018 0.000 1.153 33 P CA 0.804 63.895 63.100 -0.016 0.000 0.777 33 P CB 0.429 32.122 31.700 -0.012 0.000 0.794 34 Q N -0.233 119.559 119.800 -0.012 0.000 2.472 34 Q HA 0.016 4.356 4.340 0.000 0.000 0.208 34 Q C 1.690 177.680 176.000 -0.016 0.000 0.958 34 Q CA 0.931 56.726 55.803 -0.014 0.000 0.932 34 Q CB 0.066 28.798 28.738 -0.010 0.000 1.007 34 Q HN 0.277 nan 8.270 nan 0.000 0.508 35 V N -5.476 114.429 119.914 -0.015 0.000 3.480 35 V HA 0.467 4.587 4.120 0.000 0.000 0.263 35 V C 0.514 176.597 176.094 -0.019 0.000 1.442 35 V CA -0.040 62.250 62.300 -0.016 0.000 1.053 35 V CB 0.312 32.130 31.823 -0.009 0.000 0.846 35 V HN 0.038 nan 8.190 nan 0.000 0.440 36 A N 0.843 123.650 122.820 -0.020 0.000 2.312 36 A HA 0.638 4.958 4.320 0.000 0.000 0.328 36 A C 0.503 178.058 177.584 -0.048 0.000 1.158 36 A CA 0.034 52.055 52.037 -0.026 0.000 0.821 36 A CB 0.791 19.780 19.000 -0.018 0.000 1.170 36 A HN 0.267 nan 8.150 nan 0.000 0.490 37 D N 0.734 121.103 120.400 -0.052 0.000 2.240 37 D HA 0.082 4.722 4.640 0.000 0.000 0.206 37 D C 0.074 176.283 176.300 -0.152 0.000 0.963 37 D CA 1.302 55.260 54.000 -0.070 0.000 0.863 37 D CB 0.246 41.037 40.800 -0.016 0.000 0.973 37 D HN 0.517 nan 8.370 nan 0.000 0.501 38 I N 2.062 122.535 120.570 -0.162 0.000 2.371 38 I HA 0.131 4.301 4.170 0.000 0.000 0.282 38 I C -0.629 175.400 176.117 -0.147 0.000 1.031 38 I CA -0.568 60.564 61.300 -0.280 0.000 1.180 38 I CB 2.065 39.888 38.000 -0.295 0.000 1.336 38 I HN -0.377 nan 8.210 nan 0.000 0.467 39 V N 7.652 127.494 119.914 -0.121 0.000 2.364 39 V HA 0.387 4.507 4.120 0.000 0.000 0.272 39 V C 0.050 176.139 176.094 -0.008 0.000 1.036 39 V CA -0.445 61.827 62.300 -0.048 0.000 0.880 39 V CB 1.153 32.955 31.823 -0.036 0.000 0.991 39 V HN 0.467 nan 8.190 nan 0.000 0.460 40 L N 4.337 125.560 121.223 0.001 0.000 2.305 40 L HA 0.409 4.749 4.340 0.000 0.000 0.284 40 L C 1.163 178.047 176.870 0.024 0.000 1.013 40 L CA -0.332 54.520 54.840 0.020 0.000 0.819 40 L CB 1.955 44.023 42.059 0.015 0.000 1.227 40 L HN 0.720 nan 8.230 nan 0.000 0.417 41 S N -1.120 114.597 115.700 0.028 0.000 2.607 41 S HA -0.050 4.420 4.470 0.000 0.000 0.224 41 S C 0.421 175.038 174.600 0.027 0.000 0.969 41 S CA -0.309 57.907 58.200 0.026 0.000 0.927 41 S CB -0.490 62.725 63.200 0.025 0.000 0.772 41 S HN 0.698 nan 8.310 nan 0.000 0.533 42 D N 1.498 121.916 120.400 0.030 0.000 2.371 42 D HA 0.127 4.767 4.640 0.000 0.000 0.256 42 D C 1.268 177.590 176.300 0.037 0.000 1.193 42 D CA -0.211 53.808 54.000 0.031 0.000 0.881 42 D CB 0.476 41.294 40.800 0.030 0.000 1.143 42 D HN -0.052 nan 8.370 nan 0.000 0.473 43 M N 2.451 122.071 119.600 0.034 0.000 2.255 43 M HA -0.184 4.296 4.480 0.000 0.000 0.259 43 M C 1.637 177.965 176.300 0.048 0.000 1.071 43 M CA 1.199 56.521 55.300 0.036 0.000 1.074 43 M CB -1.032 31.585 32.600 0.028 0.000 1.384 43 M HN 0.536 nan 8.290 nan 0.000 0.415 44 S N -1.064 114.668 115.700 0.053 0.000 2.575 44 S HA 0.232 4.702 4.470 0.000 0.000 0.215 44 S C 0.590 175.262 174.600 0.120 0.000 0.966 44 S CA -0.391 57.852 58.200 0.071 0.000 0.911 44 S CB -0.377 62.857 63.200 0.057 0.000 0.780 44 S HN 0.372 nan 8.310 nan 0.000 0.514 45 I N 2.379 123.019 120.570 0.115 0.000 2.321 45 I HA 0.261 4.431 4.170 0.000 0.000 0.291 45 I C 0.196 176.444 176.117 0.219 0.000 0.998 45 I CA -0.514 60.901 61.300 0.191 0.000 1.227 45 I CB 1.578 39.616 38.000 0.063 0.000 1.368 45 I HN 0.043 nan 8.210 nan 0.000 0.466 46 S N 5.140 121.044 115.700 0.340 0.000 2.566 46 S HA 0.065 4.535 4.470 0.000 0.000 0.280 46 S C 1.448 176.112 174.600 0.107 0.000 1.343 46 S CA -0.288 57.988 58.200 0.126 0.000 1.036 46 S CB 0.626 63.801 63.200 -0.040 0.000 0.866 46 S HN 0.576 nan 8.310 nan 0.000 0.526 47 R N 0.938 121.469 120.500 0.052 0.000 2.103 47 R HA -0.160 4.180 4.340 0.000 0.000 0.242 47 R C 0.719 177.044 176.300 0.042 0.000 1.142 47 R CA 1.397 57.519 56.100 0.038 0.000 0.960 47 R CB -0.137 30.174 30.300 0.018 0.000 0.858 47 R HN 0.759 nan 8.270 nan 0.000 0.439 48 Q N -1.382 118.443 119.800 0.042 0.000 2.292 48 Q HA 0.188 4.528 4.340 0.000 0.000 0.270 48 Q C -0.579 175.465 176.000 0.073 0.000 1.024 48 Q CA -0.510 55.326 55.803 0.055 0.000 0.768 48 Q CB 1.936 30.688 28.738 0.023 0.000 1.250 48 Q HN 0.206 nan 8.270 nan 0.000 0.447 49 H N 2.559 121.641 119.070 0.020 0.000 2.426 49 H HA 0.586 5.142 4.556 0.000 0.000 0.286 49 H C -0.482 174.872 175.328 0.043 0.000 0.990 49 H CA 0.714 56.782 56.048 0.034 0.000 1.237 49 H CB 1.247 31.038 29.762 0.048 0.000 1.466 49 H HN 0.774 nan 8.280 nan 0.000 0.525 50 A N 0.224 123.205 122.820 0.267 0.000 2.539 50 A HA 0.579 4.900 4.320 0.000 0.000 0.296 50 A C -1.486 176.172 177.584 0.123 0.000 1.073 50 A CA -0.756 51.407 52.037 0.210 0.000 0.700 50 A CB 1.823 20.985 19.000 0.270 0.000 1.296 50 A HN 0.261 nan 8.150 nan 0.000 0.405 51 K N 1.130 121.588 120.400 0.097 0.000 2.378 51 K HA 0.751 5.071 4.320 0.000 0.000 0.252 51 K C -1.675 174.971 176.600 0.076 0.000 0.931 51 K CA -0.343 55.986 56.287 0.070 0.000 0.794 51 K CB 1.323 33.848 32.500 0.042 0.000 1.181 51 K HN 0.611 nan 8.250 nan 0.000 0.425 52 I N 5.742 126.362 120.570 0.083 0.000 2.382 52 I HA 0.354 4.524 4.170 0.000 0.000 0.286 52 I C -0.712 175.454 176.117 0.081 0.000 1.002 52 I CA -0.767 60.578 61.300 0.075 0.000 1.135 52 I CB 1.489 39.525 38.000 0.059 0.000 1.288 52 I HN 0.470 nan 8.210 nan 0.000 0.448 53 I N 7.317 127.906 120.570 0.031 0.000 2.355 53 I HA 0.335 4.505 4.170 0.000 0.000 0.288 53 I C -0.443 175.662 176.117 -0.021 0.000 0.999 53 I CA -0.369 60.941 61.300 0.016 0.000 1.163 53 I CB 1.455 39.455 38.000 0.001 0.000 1.316 53 I HN 0.392 nan 8.210 nan 0.000 0.454 54 I N 6.156 126.724 120.570 -0.003 0.000 2.297 54 I HA 0.348 4.518 4.170 0.000 0.000 0.291 54 I C 1.043 177.155 176.117 -0.007 0.000 1.033 54 I CA 0.168 61.433 61.300 -0.058 0.000 1.253 54 I CB 1.055 39.029 38.000 -0.043 0.000 1.396 54 I HN 0.590 nan 8.210 nan 0.000 0.476 55 G N 3.931 112.722 108.800 -0.014 0.000 2.634 55 G HA2 0.033 3.993 3.960 0.000 0.000 0.255 55 G HA3 0.033 3.993 3.960 0.000 0.000 0.255 55 G C 0.700 175.630 174.900 0.050 0.000 1.205 55 G CA -0.443 44.666 45.100 0.016 0.000 0.884 55 G HN 0.640 nan 8.290 nan 0.000 0.549 56 N N -0.261 118.469 118.700 0.049 0.000 2.521 56 N HA 0.003 4.743 4.740 0.000 0.000 0.188 56 N C 0.965 176.524 175.510 0.081 0.000 1.146 56 N CA 1.035 54.124 53.050 0.064 0.000 0.893 56 N CB 0.373 38.888 38.487 0.046 0.000 0.975 56 N HN 0.730 nan 8.380 nan 0.000 0.451 57 D N -0.885 119.565 120.400 0.083 0.000 2.891 57 D HA 0.359 4.999 4.640 0.000 0.000 0.312 57 D C 0.669 177.044 176.300 0.126 0.000 1.354 57 D CA 0.278 54.332 54.000 0.089 0.000 0.838 57 D CB -1.505 39.332 40.800 0.062 0.000 1.117 57 D HN 0.309 nan 8.370 nan 0.000 0.473 58 N N -0.390 118.432 118.700 0.204 0.000 2.800 58 N HA -0.119 4.621 4.740 0.000 0.000 0.250 58 N C 0.665 176.352 175.510 0.296 0.000 1.078 58 N CA 1.281 54.532 53.050 0.334 0.000 0.804 58 N CB -2.433 36.178 38.487 0.207 0.000 1.135 58 N HN 1.467 nan 8.380 nan 0.000 0.565 59 S N -1.327 114.453 115.700 0.133 0.000 2.537 59 S HA 0.861 5.331 4.470 0.000 0.000 0.301 59 S C -0.180 174.367 174.600 -0.090 0.000 1.092 59 S CA -0.225 57.999 58.200 0.040 0.000 1.048 59 S CB 2.580 65.801 63.200 0.034 0.000 1.053 59 S HN 1.102 nan 8.310 nan 0.000 0.501 60 V N 2.568 122.404 119.914 -0.131 0.000 2.735 60 V HA 0.566 4.686 4.120 0.000 0.000 0.310 60 V C -0.627 175.418 176.094 -0.082 0.000 1.061 60 V CA -0.744 61.444 62.300 -0.188 0.000 0.913 60 V CB 1.514 33.133 31.823 -0.341 0.000 1.005 60 V HN 0.896 nan 8.190 nan 0.000 0.428 61 L N 4.423 125.612 121.223 -0.057 0.000 2.354 61 L HA 0.702 5.042 4.340 0.000 0.000 0.269 61 L C -0.712 176.159 176.870 0.001 0.000 1.005 61 L CA -0.485 54.343 54.840 -0.019 0.000 0.819 61 L CB 2.245 44.299 42.059 -0.009 0.000 1.311 61 L HN 0.596 nan 8.230 nan 0.000 0.423 62 I N 1.197 121.779 120.570 0.019 0.000 2.785 62 I HA 0.515 4.685 4.170 0.000 0.000 0.302 62 I C -1.151 174.992 176.117 0.044 0.000 1.069 62 I CA -0.089 61.240 61.300 0.048 0.000 1.045 62 I CB 2.362 40.405 38.000 0.071 0.000 1.236 62 I HN 0.709 nan 8.210 nan 0.000 0.429 63 E N 4.126 124.362 120.200 0.060 0.000 2.321 63 E HA 0.229 4.579 4.350 0.000 0.000 0.278 63 E C -1.916 174.723 176.600 0.065 0.000 0.902 63 E CA -0.741 55.688 56.400 0.047 0.000 0.758 63 E CB 1.499 31.220 29.700 0.034 0.000 1.213 63 E HN 0.549 nan 8.360 nan 0.000 0.426 64 D N 3.760 124.190 120.400 0.048 0.000 2.277 64 D HA 0.193 4.833 4.640 0.000 0.000 0.249 64 D C -0.266 176.040 176.300 0.009 0.000 1.134 64 D CA -0.191 53.835 54.000 0.043 0.000 0.863 64 D CB 0.950 41.764 40.800 0.023 0.000 1.143 64 D HN 0.426 nan 8.370 nan 0.000 0.458 65 L N 3.686 124.906 121.223 -0.005 0.000 3.029 65 L HA 0.335 4.675 4.340 0.000 0.000 0.231 65 L C 1.380 178.217 176.870 -0.055 0.000 1.327 65 L CA -0.514 54.314 54.840 -0.020 0.000 1.166 65 L CB 0.004 42.063 42.059 -0.000 0.000 1.532 65 L HN 0.736 nan 8.230 nan 0.000 0.473 66 G N 0.682 109.445 108.800 -0.060 0.000 2.305 66 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 66 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 66 G C 0.465 175.291 174.900 -0.122 0.000 1.036 66 G CA 0.543 45.601 45.100 -0.071 0.000 0.887 66 G HN 0.625 nan 8.290 nan 0.000 0.505 67 S N -1.016 114.554 115.700 -0.218 0.000 2.573 67 S HA 0.351 4.821 4.470 0.000 0.000 0.277 67 S C 1.520 175.983 174.600 -0.229 0.000 1.346 67 S CA 0.506 58.464 58.200 -0.403 0.000 1.034 67 S CB 1.829 64.406 63.200 -1.038 0.000 0.879 67 S HN 0.433 nan 8.310 nan 0.000 0.528 68 K N 1.267 121.560 120.400 -0.178 0.000 2.026 68 K HA -0.111 4.209 4.320 0.000 0.000 0.208 68 K C 0.828 177.408 176.600 -0.033 0.000 1.048 68 K CA 1.487 57.734 56.287 -0.067 0.000 0.929 68 K CB -0.260 32.227 32.500 -0.022 0.000 0.713 68 K HN 0.676 nan 8.250 nan 0.000 0.439 69 N N -0.524 118.175 118.700 -0.002 0.000 2.254 69 N HA 0.080 4.820 4.740 0.000 0.000 0.190 69 N C 0.323 175.882 175.510 0.082 0.000 1.107 69 N CA 0.832 53.922 53.050 0.066 0.000 0.869 69 N CB 1.218 39.789 38.487 0.140 0.000 0.983 69 N HN 0.364 nan 8.380 nan 0.000 0.487 70 G N 0.098 108.927 108.800 0.048 0.000 2.757 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.638 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.638 70 G C -1.075 173.956 174.900 0.218 0.000 1.344 70 G CA -0.660 44.483 45.100 0.072 0.000 0.855 70 G HN 0.014 nan 8.290 nan 0.000 0.537 71 V N 1.075 121.074 119.914 0.142 0.000 2.407 71 V HA 0.561 4.681 4.120 0.000 0.000 0.291 71 V C 0.526 176.646 176.094 0.044 0.000 1.018 71 V CA -0.591 61.790 62.300 0.134 0.000 0.842 71 V CB 1.466 33.372 31.823 0.139 0.000 0.996 71 V HN 0.660 nan 8.190 nan 0.000 0.426 72 I N 5.482 126.054 120.570 0.004 0.000 2.339 72 I HA 0.469 4.639 4.170 0.000 0.000 0.290 72 I C -0.606 175.465 176.117 -0.076 0.000 0.994 72 I CA -0.686 60.597 61.300 -0.028 0.000 1.191 72 I CB 1.983 39.965 38.000 -0.029 0.000 1.343 72 I HN 0.264 nan 8.210 nan 0.000 0.458 73 V N 5.846 125.723 119.914 -0.063 0.000 2.384 73 V HA 0.230 4.350 4.120 0.000 0.000 0.287 73 V C 0.340 176.397 176.094 -0.062 0.000 1.020 73 V CA -0.667 61.582 62.300 -0.084 0.000 0.850 73 V CB 1.245 33.028 31.823 -0.066 0.000 0.987 73 V HN 0.779 nan 8.190 nan 0.000 0.436 74 E N 3.855 124.012 120.200 -0.073 0.000 2.199 74 E HA -0.300 4.050 4.350 0.000 0.000 0.208 74 E C 1.301 177.878 176.600 -0.038 0.000 1.310 74 E CA 0.932 57.301 56.400 -0.051 0.000 0.709 74 E CB -1.166 28.510 29.700 -0.040 0.000 1.127 74 E HN 1.549 nan 8.360 nan 0.000 0.354 75 G N 0.669 109.446 108.800 -0.039 0.000 2.179 75 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 75 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 75 G C 0.248 175.136 174.900 -0.020 0.000 0.977 75 G CA 0.699 45.783 45.100 -0.026 0.000 0.641 75 G HN 0.549 nan 8.290 nan 0.000 0.533 76 R N -0.212 120.275 120.500 -0.022 0.000 2.534 76 R HA 0.661 5.001 4.340 0.000 0.000 0.301 76 R C -0.444 175.850 176.300 -0.011 0.000 0.961 76 R CA -0.972 55.120 56.100 -0.014 0.000 0.871 76 R CB 1.385 31.678 30.300 -0.012 0.000 1.170 76 R HN 0.093 nan 8.270 nan 0.000 0.446 77 K N 5.703 126.101 120.400 -0.003 0.000 2.338 77 K HA 0.128 4.448 4.320 0.000 0.000 0.290 77 K C 0.499 177.101 176.600 0.005 0.000 1.069 77 K CA -0.451 55.839 56.287 0.004 0.000 0.941 77 K CB 0.328 32.833 32.500 0.007 0.000 1.023 77 K HN 0.666 nan 8.250 nan 0.000 0.477 78 I N 1.474 122.049 120.570 0.008 0.000 2.588 78 I HA 0.134 4.304 4.170 0.000 0.000 0.283 78 I C 0.832 176.954 176.117 0.009 0.000 1.119 78 I CA 0.081 61.385 61.300 0.008 0.000 1.419 78 I CB 1.578 39.585 38.000 0.011 0.000 1.394 78 I HN 0.700 nan 8.210 nan 0.000 0.562 79 E N 2.549 122.752 120.200 0.005 0.000 2.385 79 E HA 0.160 4.510 4.350 0.000 0.000 0.194 79 E C 1.429 178.031 176.600 0.003 0.000 1.013 79 E CA 1.626 58.028 56.400 0.003 0.000 0.866 79 E CB -0.700 29.001 29.700 0.001 0.000 0.832 79 E HN 1.105 nan 8.360 nan 0.000 0.500 80 H N -2.278 116.795 119.070 0.005 0.000 1.718 80 H HA 0.536 5.092 4.556 0.000 0.000 0.132 80 H C 0.739 176.074 175.328 0.011 0.000 1.127 80 H CA 0.603 56.654 56.048 0.006 0.000 0.969 80 H CB 0.363 30.126 29.762 0.003 0.000 0.595 80 H HN 0.304 nan 8.280 nan 0.000 0.274 81 Q N 1.175 120.981 119.800 0.010 0.000 2.268 81 Q HA 0.548 4.888 4.340 0.000 0.000 0.266 81 Q C -1.458 174.548 176.000 0.009 0.000 1.006 81 Q CA -0.113 55.698 55.803 0.012 0.000 0.824 81 Q CB 2.280 31.023 28.738 0.009 0.000 1.306 81 Q HN 0.900 nan 8.270 nan 0.000 0.424 82 S N 1.655 117.362 115.700 0.010 0.000 2.651 82 S HA 0.572 5.043 4.470 0.000 0.000 0.279 82 S C -0.526 174.076 174.600 0.003 0.000 1.148 82 S CA -0.566 57.638 58.200 0.006 0.000 0.837 82 S CB 1.862 65.064 63.200 0.003 0.000 1.138 82 S HN 0.465 nan 8.310 nan 0.000 0.478 83 T N 1.901 116.456 114.554 0.001 0.000 2.928 83 T HA 0.397 4.748 4.350 0.000 0.000 0.305 83 T C -0.568 174.130 174.700 -0.003 0.000 1.035 83 T CA 0.174 62.274 62.100 -0.001 0.000 1.145 83 T CB -0.005 68.865 68.868 0.004 0.000 0.963 83 T HN 0.593 nan 8.240 nan 0.000 0.545 84 L N 3.175 124.393 121.223 -0.009 0.000 2.381 84 L HA 0.574 4.914 4.340 0.000 0.000 0.274 84 L C -0.354 176.518 176.870 0.003 0.000 0.988 84 L CA -0.086 54.751 54.840 -0.006 0.000 0.824 84 L CB 1.988 44.045 42.059 -0.003 0.000 1.263 84 L HN 0.573 nan 8.230 nan 0.000 0.410 85 S N 2.774 118.488 115.700 0.024 0.000 2.608 85 S HA 0.833 5.303 4.470 0.000 0.000 0.291 85 S C -0.120 174.535 174.600 0.091 0.000 1.146 85 S CA -0.306 57.931 58.200 0.061 0.000 1.043 85 S CB 1.570 64.797 63.200 0.045 0.000 1.037 85 S HN 0.963 nan 8.310 nan 0.000 0.520 86 A N 1.816 124.732 122.820 0.159 0.000 2.587 86 A HA 0.203 4.523 4.320 0.000 0.000 0.233 86 A C 0.742 178.362 177.584 0.060 0.000 1.049 86 A CA 0.477 52.602 52.037 0.147 0.000 0.754 86 A CB -0.863 18.211 19.000 0.123 0.000 0.977 86 A HN 1.096 nan 8.150 nan 0.000 0.509 87 N N -0.791 117.935 118.700 0.043 0.000 2.878 87 N HA -0.169 4.571 4.740 0.000 0.000 0.247 87 N C -0.489 175.020 175.510 -0.002 0.000 1.021 87 N CA 1.004 54.059 53.050 0.009 0.000 0.873 87 N CB -1.032 37.450 38.487 -0.009 0.000 1.128 87 N HN 0.850 nan 8.380 nan 0.000 0.571 88 Q N 1.318 121.117 119.800 -0.002 0.000 2.331 88 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 88 Q C -0.240 175.712 176.000 -0.080 0.000 0.957 88 Q CA -0.473 55.309 55.803 -0.033 0.000 0.923 88 Q CB 1.878 30.598 28.738 -0.030 0.000 1.212 88 Q HN 0.040 nan 8.270 nan 0.000 0.443 89 V N 3.921 123.779 119.914 -0.093 0.000 2.493 89 V HA 0.012 4.132 4.120 0.000 0.000 0.292 89 V C 0.187 176.132 176.094 -0.248 0.000 1.016 89 V CA 0.062 62.271 62.300 -0.152 0.000 1.097 89 V CB 0.498 32.258 31.823 -0.104 0.000 0.947 89 V HN 0.454 nan 8.190 nan 0.000 0.479 90 V N 4.845 124.470 119.914 -0.481 0.000 2.398 90 V HA 0.696 4.817 4.120 0.000 0.000 0.286 90 V C 0.451 176.218 176.094 -0.545 0.000 1.026 90 V CA -0.503 61.416 62.300 -0.634 0.000 0.868 90 V CB 1.540 32.642 31.823 -1.202 0.000 0.982 90 V HN 0.981 nan 8.190 nan 0.000 0.443 91 A N 6.629 129.282 122.820 -0.279 0.000 2.260 91 A HA 0.839 5.159 4.320 0.000 0.000 0.314 91 A C -0.687 176.838 177.584 -0.097 0.000 1.257 91 A CA -0.435 51.513 52.037 -0.149 0.000 0.871 91 A CB 0.390 19.342 19.000 -0.081 0.000 1.166 91 A HN 0.817 nan 8.150 nan 0.000 0.522 92 L N 3.834 125.008 121.223 -0.082 0.000 2.345 92 L HA 0.565 4.905 4.340 0.000 0.000 0.274 92 L C 1.082 177.891 176.870 -0.102 0.000 0.999 92 L CA 0.034 54.760 54.840 -0.190 0.000 0.849 92 L CB 0.890 42.716 42.059 -0.390 0.000 1.220 92 L HN 1.205 nan 8.230 nan 0.000 0.422 93 G N 2.900 111.706 108.800 0.009 0.000 2.591 93 G HA2 -0.399 3.561 3.960 0.000 0.000 0.298 93 G HA3 -0.399 3.561 3.960 0.000 0.000 0.298 93 G C 0.712 175.625 174.900 0.020 0.000 1.195 93 G CA 0.638 45.766 45.100 0.046 0.000 0.989 93 G HN 0.698 nan 8.290 nan 0.000 0.551 94 T N -1.923 112.643 114.554 0.019 0.000 3.086 94 T HA 0.476 4.826 4.350 0.000 0.000 0.250 94 T C 0.899 175.608 174.700 0.016 0.000 1.074 94 T CA 1.373 63.482 62.100 0.015 0.000 0.988 94 T CB 0.169 69.048 68.868 0.019 0.000 0.988 94 T HN 0.721 nan 8.240 nan 0.000 0.530 95 T N 2.762 117.327 114.554 0.018 0.000 2.882 95 T HA 0.620 4.970 4.350 0.000 0.000 0.287 95 T C -0.435 174.295 174.700 0.050 0.000 0.992 95 T CA -0.474 61.652 62.100 0.043 0.000 1.076 95 T CB 0.973 69.876 68.868 0.058 0.000 0.961 95 T HN 0.256 nan 8.240 nan 0.000 0.490 96 L N 4.325 125.588 121.223 0.067 0.000 2.346 96 L HA 0.786 5.126 4.340 0.000 0.000 0.276 96 L C -0.746 176.211 176.870 0.145 0.000 1.006 96 L CA -1.038 53.817 54.840 0.026 0.000 0.817 96 L CB 1.324 43.382 42.059 -0.001 0.000 1.272 96 L HN 0.722 nan 8.230 nan 0.000 0.421 97 F N 2.830 122.774 119.950 -0.010 0.000 2.711 97 F HA 0.871 5.398 4.527 0.000 0.000 0.313 97 F C -1.764 174.037 175.800 0.003 0.000 1.141 97 F CA -1.238 56.762 58.000 0.000 0.000 0.941 97 F CB 1.344 40.349 39.000 0.008 0.000 1.349 97 F HN 0.211 nan 8.300 nan 0.000 0.464 98 L N 0.338 121.758 121.223 0.329 0.000 2.568 98 L HA 0.701 5.041 4.340 0.000 0.000 0.257 98 L C -2.044 174.984 176.870 0.264 0.000 1.024 98 L CA -1.527 53.430 54.840 0.195 0.000 0.854 98 L CB 1.559 43.649 42.059 0.052 0.000 1.460 98 L HN 0.829 nan 8.230 nan 0.000 0.409 99 L N 2.212 123.557 121.223 0.202 0.000 2.307 99 L HA 0.792 5.132 4.340 0.000 0.000 0.282 99 L C -0.140 176.823 176.870 0.155 0.000 1.051 99 L CA -1.033 53.933 54.840 0.210 0.000 0.804 99 L CB 1.801 44.003 42.059 0.238 0.000 1.197 99 L HN 0.726 nan 8.230 nan 0.000 0.431 100 V N -0.855 119.140 119.914 0.135 0.000 2.732 100 V HA 0.635 4.755 4.120 0.000 0.000 0.310 100 V C -0.927 175.163 176.094 -0.005 0.000 1.053 100 V CA -0.702 61.600 62.300 0.003 0.000 0.957 100 V CB 2.199 33.959 31.823 -0.105 0.000 1.018 100 V HN 0.711 nan 8.190 nan 0.000 0.452 101 D N 1.189 121.462 120.400 -0.211 0.000 2.629 101 D HA 0.435 5.075 4.640 0.000 0.000 0.250 101 D C -1.601 174.453 176.300 -0.409 0.000 1.126 101 D CA -0.328 53.452 54.000 -0.366 0.000 0.852 101 D CB 1.500 42.033 40.800 -0.445 0.000 1.335 101 D HN 0.587 nan 8.370 nan 0.000 0.518 102 Y N 2.090 122.267 120.300 -0.204 0.000 2.504 102 Y HA 0.581 5.131 4.550 0.000 0.000 0.339 102 Y C 0.824 176.628 175.900 -0.160 0.000 0.974 102 Y CA -0.659 57.356 58.100 -0.142 0.000 1.232 102 Y CB 1.226 39.618 38.460 -0.113 0.000 1.108 102 Y HN 0.436 nan 8.280 nan 0.000 0.509 103 A N 0.000 122.795 122.820 -0.041 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 103 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486