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 2gm5_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST XXXSLDIQVR ALKDAGVKAN RIFTDKAXXX XXDRKGLDLL DATA SEQUENCE RXKVKEGDVI LVKKLDHLGR DTADXIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKXVVTIL SAVAQAERQR IL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.675 177.584 0.152 0.000 1.274 2 A CA 0.000 52.122 52.037 0.142 0.000 0.836 2 A CB 0.000 19.042 19.000 0.070 0.000 0.831 3 L N 1.398 122.617 121.223 -0.008 0.000 2.280 3 L HA 0.789 5.129 4.340 -0.001 0.000 0.287 3 L C -0.949 175.845 176.870 -0.127 0.000 1.023 3 L CA -0.250 54.586 54.840 -0.007 0.000 0.819 3 L CB 0.538 42.568 42.059 -0.048 0.000 1.212 3 L HN 0.255 nan 8.230 nan 0.000 0.420 4 F N 1.613 121.557 119.950 -0.010 0.000 2.613 4 F HA 0.861 5.387 4.527 -0.000 0.000 0.342 4 F C 0.802 176.622 175.800 0.033 0.000 1.066 4 F CA -0.633 57.391 58.000 0.040 0.000 1.002 4 F CB 2.138 41.159 39.000 0.034 0.000 1.319 4 F HN 0.418 nan 8.300 nan 0.000 0.495 5 G N 0.027 109.017 108.800 0.316 0.000 2.682 5 G HA2 0.515 4.474 3.960 -0.001 0.000 0.300 5 G HA3 0.515 4.474 3.960 -0.001 0.000 0.300 5 G C -2.703 172.388 174.900 0.318 0.000 1.391 5 G CA -0.511 44.714 45.100 0.207 0.000 0.990 5 G HN 0.493 nan 8.290 nan 0.000 0.501 6 Y N 1.088 121.444 120.300 0.094 0.000 2.442 6 Y HA 0.728 5.278 4.550 -0.001 0.000 0.344 6 Y C -0.437 175.512 175.900 0.083 0.000 0.976 6 Y CA -0.875 57.291 58.100 0.111 0.000 1.040 6 Y CB 2.191 40.696 38.460 0.076 0.000 1.228 6 Y HN 0.896 nan 8.280 nan 0.000 0.451 7 A N 6.496 128.969 122.820 -0.578 0.000 2.414 7 A HA 0.903 5.223 4.320 -0.001 0.000 0.306 7 A C -1.484 175.687 177.584 -0.687 0.000 1.054 7 A CA -0.915 50.834 52.037 -0.480 0.000 0.724 7 A CB 1.765 20.611 19.000 -0.258 0.000 1.267 7 A HN 0.791 nan 8.150 nan 0.000 0.418 8 R N 0.875 121.124 120.500 -0.418 0.000 2.548 8 R HA 0.609 4.948 4.340 -0.001 0.000 0.280 8 R C -1.581 174.644 176.300 -0.126 0.000 1.061 8 R CA -0.408 55.546 56.100 -0.243 0.000 0.915 8 R CB 2.147 32.397 30.300 -0.082 0.000 1.210 8 R HN 1.013 nan 8.270 nan 0.000 0.442 9 V N 0.425 120.293 119.914 -0.076 0.000 2.960 9 V HA 0.500 4.619 4.120 -0.001 0.000 0.315 9 V C 0.797 176.897 176.094 0.010 0.000 1.087 9 V CA -0.330 61.950 62.300 -0.034 0.000 0.982 9 V CB 2.009 33.799 31.823 -0.054 0.000 1.039 9 V HN 0.904 nan 8.190 nan 0.000 0.437 10 S N 1.137 116.853 115.700 0.027 0.000 2.436 10 S HA 0.131 4.601 4.470 -0.001 0.000 0.228 10 S C 0.786 175.397 174.600 0.018 0.000 1.014 10 S CA 0.777 58.995 58.200 0.030 0.000 0.950 10 S CB -0.358 62.864 63.200 0.037 0.000 0.784 10 S HN 1.032 nan 8.310 nan 0.000 0.504 16 L N 1.979 123.161 121.223 -0.068 0.000 2.672 16 L HA 0.519 4.859 4.340 -0.001 0.000 0.236 16 L C 1.008 177.824 176.870 -0.090 0.000 1.092 16 L CA 0.942 55.724 54.840 -0.096 0.000 0.887 16 L CB -0.097 41.909 42.059 -0.087 0.000 1.168 16 L HN 0.519 nan 8.230 nan 0.000 0.502 17 D N -0.015 120.347 120.400 -0.064 0.000 2.219 17 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 17 D C 2.210 178.479 176.300 -0.052 0.000 0.970 17 D CA 1.378 55.346 54.000 -0.054 0.000 0.851 17 D CB 0.042 40.819 40.800 -0.040 0.000 0.943 17 D HN 0.363 nan 8.370 nan 0.000 0.488 18 I N 0.638 121.176 120.570 -0.053 0.000 2.226 18 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 18 I C 2.362 178.450 176.117 -0.048 0.000 1.100 18 I CA 1.200 62.476 61.300 -0.040 0.000 1.374 18 I CB -0.107 37.876 38.000 -0.029 0.000 1.057 18 I HN -0.019 nan 8.210 nan 0.000 0.413 19 Q N -0.238 119.507 119.800 -0.091 0.000 2.083 19 Q HA -0.124 4.215 4.340 -0.001 0.000 0.198 19 Q C 2.421 178.382 176.000 -0.065 0.000 0.969 19 Q CA 1.296 57.040 55.803 -0.098 0.000 0.838 19 Q CB -0.046 28.565 28.738 -0.211 0.000 0.900 19 Q HN 0.357 nan 8.270 nan 0.000 0.436 20 V N 1.069 120.939 119.914 -0.074 0.000 2.343 20 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 20 V C 2.343 178.410 176.094 -0.044 0.000 1.051 20 V CA 1.807 64.070 62.300 -0.061 0.000 1.036 20 V CB -0.606 31.175 31.823 -0.069 0.000 0.654 20 V HN 0.329 nan 8.190 nan 0.000 0.451 21 R N 0.279 120.756 120.500 -0.039 0.000 2.091 21 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 21 R C 2.276 178.565 176.300 -0.019 0.000 1.136 21 R CA 1.789 57.872 56.100 -0.028 0.000 0.959 21 R CB -0.412 29.873 30.300 -0.024 0.000 0.856 21 R HN 0.498 nan 8.270 nan 0.000 0.437 22 A N 1.059 123.871 122.820 -0.012 0.000 1.902 22 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 22 A C 2.239 179.824 177.584 0.001 0.000 1.181 22 A CA 1.103 53.141 52.037 0.002 0.000 0.623 22 A CB -0.447 18.565 19.000 0.019 0.000 0.818 22 A HN 0.324 nan 8.150 nan 0.000 0.443 23 L N -0.788 120.432 121.223 -0.005 0.000 2.017 23 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 23 L C 2.591 179.451 176.870 -0.018 0.000 1.073 23 L CA 1.767 56.604 54.840 -0.006 0.000 0.745 23 L CB -0.492 41.563 42.059 -0.006 0.000 0.894 23 L HN 0.333 nan 8.230 nan 0.000 0.432 24 K N -0.057 120.327 120.400 -0.027 0.000 2.063 24 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 24 K C 1.626 178.210 176.600 -0.026 0.000 1.048 24 K CA 1.582 57.849 56.287 -0.033 0.000 0.928 24 K CB -0.186 32.291 32.500 -0.037 0.000 0.713 24 K HN 0.247 nan 8.250 nan 0.000 0.442 25 D N 0.175 120.564 120.400 -0.018 0.000 2.310 25 D HA -0.073 4.566 4.640 -0.001 0.000 0.212 25 D C 1.294 177.588 176.300 -0.011 0.000 0.965 25 D CA 0.724 54.716 54.000 -0.013 0.000 0.879 25 D CB 0.086 40.881 40.800 -0.008 0.000 0.921 25 D HN 0.220 nan 8.370 nan 0.000 0.510 26 A N -0.628 122.186 122.820 -0.010 0.000 2.275 26 A HA 0.480 4.800 4.320 -0.001 0.000 0.212 26 A C 1.690 179.264 177.584 -0.017 0.000 1.201 26 A CA 0.840 52.871 52.037 -0.009 0.000 0.843 26 A CB 0.109 19.107 19.000 -0.003 0.000 0.873 26 A HN 0.207 nan 8.150 nan 0.000 0.492 27 G N -1.515 107.270 108.800 -0.024 0.000 2.163 27 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.213 27 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.213 27 G C 0.083 174.954 174.900 -0.048 0.000 0.991 27 G CA -0.078 45.002 45.100 -0.033 0.000 0.653 27 G HN 0.748 nan 8.290 nan 0.000 0.518 28 V N 1.878 121.764 119.914 -0.047 0.000 2.508 28 V HA 0.252 4.371 4.120 -0.001 0.000 0.281 28 V C 1.182 177.227 176.094 -0.083 0.000 1.041 28 V CA -0.173 62.087 62.300 -0.067 0.000 1.016 28 V CB 1.119 32.916 31.823 -0.042 0.000 0.984 28 V HN 0.326 nan 8.190 nan 0.000 0.478 29 K N 3.286 123.618 120.400 -0.114 0.000 2.436 29 K HA 0.193 4.512 4.320 -0.001 0.000 0.275 29 K C 1.425 177.951 176.600 -0.124 0.000 0.999 29 K CA 0.357 56.575 56.287 -0.115 0.000 0.980 29 K CB 0.693 33.113 32.500 -0.134 0.000 0.919 29 K HN 0.813 nan 8.250 nan 0.000 0.484 30 A N 3.111 125.866 122.820 -0.109 0.000 1.940 30 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 30 A C 1.614 179.095 177.584 -0.171 0.000 1.176 30 A CA 2.035 54.000 52.037 -0.121 0.000 0.631 30 A CB -0.529 18.413 19.000 -0.095 0.000 0.814 30 A HN 0.911 nan 8.150 nan 0.000 0.446 31 N N -0.736 117.866 118.700 -0.164 0.000 2.515 31 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 31 N C 1.021 176.373 175.510 -0.263 0.000 1.109 31 N CA 0.548 53.482 53.050 -0.194 0.000 0.903 31 N CB -0.327 38.092 38.487 -0.113 0.000 0.969 31 N HN 0.494 nan 8.380 nan 0.000 0.450 32 R N 0.025 120.379 120.500 -0.242 0.000 2.432 32 R HA 0.350 4.689 4.340 -0.001 0.000 0.260 32 R C -0.030 176.237 176.300 -0.056 0.000 0.935 32 R CA -0.182 55.830 56.100 -0.147 0.000 1.080 32 R CB 0.667 30.750 30.300 -0.362 0.000 1.155 32 R HN 0.260 nan 8.270 nan 0.000 0.531 33 I N 1.512 121.906 120.570 -0.295 0.000 2.315 33 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 33 I C -0.612 175.270 176.117 -0.391 0.000 1.006 33 I CA -0.467 60.736 61.300 -0.161 0.000 1.265 33 I CB 0.755 38.686 38.000 -0.116 0.000 1.387 33 I HN -0.228 nan 8.210 nan 0.000 0.475 34 F N 3.417 123.436 119.950 0.116 0.000 2.532 34 F HA 0.605 5.131 4.527 -0.000 0.000 0.321 34 F C 0.453 176.286 175.800 0.055 0.000 1.089 34 F CA -0.642 57.437 58.000 0.131 0.000 0.926 34 F CB 2.257 41.391 39.000 0.223 0.000 1.168 34 F HN 0.355 nan 8.300 nan 0.000 0.459 35 T N -1.613 113.033 114.554 0.154 0.000 2.906 35 T HA 0.703 5.053 4.350 -0.001 0.000 0.295 35 T C -1.520 173.184 174.700 0.006 0.000 1.075 35 T CA -0.846 61.220 62.100 -0.056 0.000 1.005 35 T CB 2.597 71.419 68.868 -0.076 0.000 1.136 35 T HN 0.403 nan 8.240 nan 0.000 0.498 36 D N 0.470 120.815 120.400 -0.091 0.000 2.756 36 D HA 0.486 5.126 4.640 -0.001 0.000 0.226 36 D C -0.913 175.379 176.300 -0.014 0.000 1.186 36 D CA -0.574 53.437 54.000 0.019 0.000 0.845 36 D CB 2.794 43.676 40.800 0.137 0.000 1.610 36 D HN 0.536 nan 8.370 nan 0.000 0.465 37 K N 0.660 121.071 120.400 0.017 0.000 2.375 37 K HA 0.801 5.120 4.320 -0.001 0.000 0.249 37 K C -0.340 176.276 176.600 0.027 0.000 0.942 37 K CA -0.651 55.641 56.287 0.009 0.000 0.806 37 K CB 2.396 34.897 32.500 0.002 0.000 1.227 37 K HN 0.618 nan 8.250 nan 0.000 0.430 45 R N 0.161 120.719 120.500 0.096 0.000 3.749 45 R HA -0.251 4.089 4.340 -0.001 0.000 0.476 45 R C 0.788 177.143 176.300 0.092 0.000 0.814 45 R CA 1.769 57.922 56.100 0.088 0.000 1.494 45 R CB -1.107 29.220 30.300 0.046 0.000 2.164 45 R HN 0.285 nan 8.270 nan 0.000 0.473 46 K N -0.817 119.642 120.400 0.099 0.000 2.026 46 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 46 K C 1.857 178.539 176.600 0.137 0.000 1.048 46 K CA 1.659 58.004 56.287 0.097 0.000 0.929 46 K CB -0.218 32.333 32.500 0.085 0.000 0.713 46 K HN 0.457 nan 8.250 nan 0.000 0.439 47 G N 1.366 110.287 108.800 0.200 0.000 2.408 47 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 47 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 47 G C 1.466 176.535 174.900 0.282 0.000 1.156 47 G CA 0.132 45.415 45.100 0.305 0.000 0.793 47 G HN 0.142 nan 8.290 nan 0.000 0.535 48 L N 0.792 122.171 121.223 0.260 0.000 2.093 48 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 48 L C 1.999 178.846 176.870 -0.037 0.000 1.085 48 L CA 1.940 56.804 54.840 0.039 0.000 0.755 48 L CB -0.342 41.693 42.059 -0.040 0.000 0.904 48 L HN 0.028 nan 8.230 nan 0.000 0.435 49 D N -0.385 120.011 120.400 -0.006 0.000 2.097 49 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 49 D C 2.323 178.574 176.300 -0.082 0.000 0.989 49 D CA 1.583 55.559 54.000 -0.040 0.000 0.827 49 D CB -0.248 40.547 40.800 -0.008 0.000 0.966 49 D HN 0.349 nan 8.370 nan 0.000 0.456 50 L N 0.112 121.292 121.223 -0.071 0.000 2.042 50 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 50 L C 2.346 178.925 176.870 -0.485 0.000 1.076 50 L CA 0.518 55.276 54.840 -0.138 0.000 0.749 50 L CB -0.273 41.839 42.059 0.087 0.000 0.893 50 L HN 0.102 nan 8.230 nan 0.000 0.432 51 L N -0.302 120.486 121.223 -0.725 0.000 2.131 51 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 51 L C 1.823 178.442 176.870 -0.418 0.000 1.092 51 L CA 1.243 55.561 54.840 -0.870 0.000 0.759 51 L CB -0.397 41.304 42.059 -0.597 0.000 0.903 51 L HN 0.075 nan 8.230 nan 0.000 0.435 55 V N 2.999 122.626 119.914 -0.478 0.000 2.775 55 V HA 0.181 4.300 4.120 -0.001 0.000 0.299 55 V C -0.412 175.559 176.094 -0.205 0.000 1.062 55 V CA 0.483 62.429 62.300 -0.590 0.000 1.063 55 V CB 1.011 32.413 31.823 -0.701 0.000 0.994 55 V HN 0.150 nan 8.190 nan 0.000 0.483 56 K N 3.138 123.467 120.400 -0.119 0.000 2.480 56 K HA 0.392 4.711 4.320 -0.001 0.000 0.258 56 K C -0.840 175.754 176.600 -0.010 0.000 0.990 56 K CA -0.844 55.427 56.287 -0.028 0.000 0.857 56 K CB 1.785 34.296 32.500 0.018 0.000 1.384 56 K HN 0.744 nan 8.250 nan 0.000 0.446 57 E N 0.386 120.588 120.200 0.003 0.000 2.652 57 E HA -0.095 4.255 4.350 -0.001 0.000 0.255 57 E C 0.524 177.134 176.600 0.016 0.000 0.952 57 E CA 1.581 57.987 56.400 0.010 0.000 0.947 57 E CB -0.032 29.674 29.700 0.010 0.000 0.912 57 E HN 0.760 nan 8.360 nan 0.000 0.489 58 G N 4.083 112.892 108.800 0.014 0.000 2.258 58 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.233 58 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.233 58 G C -0.038 174.877 174.900 0.024 0.000 1.006 58 G CA 0.102 45.214 45.100 0.019 0.000 0.620 58 G HN 0.646 nan 8.290 nan 0.000 0.511 59 D N 0.090 120.507 120.400 0.028 0.000 2.362 59 D HA 0.483 5.122 4.640 -0.001 0.000 0.238 59 D C 0.445 176.751 176.300 0.010 0.000 1.212 59 D CA 0.373 54.408 54.000 0.058 0.000 0.902 59 D CB 1.523 42.365 40.800 0.070 0.000 1.180 59 D HN 0.344 nan 8.370 nan 0.000 0.445 60 V N 1.696 121.637 119.914 0.045 0.000 2.577 60 V HA 0.343 4.463 4.120 -0.001 0.000 0.303 60 V C 0.030 176.120 176.094 -0.007 0.000 1.042 60 V CA -0.718 61.570 62.300 -0.019 0.000 0.872 60 V CB 1.560 33.375 31.823 -0.014 0.000 0.998 60 V HN 0.320 nan 8.190 nan 0.000 0.423 61 I N 5.508 125.998 120.570 -0.134 0.000 2.315 61 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 61 I C -0.214 175.819 176.117 -0.139 0.000 1.006 61 I CA -0.252 60.974 61.300 -0.125 0.000 1.265 61 I CB 1.107 38.907 38.000 -0.332 0.000 1.387 61 I HN 0.332 nan 8.210 nan 0.000 0.475 62 L N 6.962 128.158 121.223 -0.045 0.000 2.350 62 L HA 0.623 4.962 4.340 -0.001 0.000 0.275 62 L C -0.398 176.456 176.870 -0.028 0.000 1.099 62 L CA -0.711 54.090 54.840 -0.065 0.000 0.808 62 L CB 1.379 43.428 42.059 -0.016 0.000 1.149 62 L HN 0.306 nan 8.230 nan 0.000 0.442 63 V N 2.193 122.075 119.914 -0.054 0.000 2.841 63 V HA 0.195 4.314 4.120 -0.001 0.000 0.310 63 V C 0.515 176.726 176.094 0.194 0.000 1.090 63 V CA -0.806 61.554 62.300 0.099 0.000 0.930 63 V CB 2.203 34.118 31.823 0.153 0.000 1.014 63 V HN 0.739 nan 8.190 nan 0.000 0.425 64 K N 3.140 123.698 120.400 0.263 0.000 2.001 64 K HA 0.066 4.386 4.320 -0.001 0.000 0.208 64 K C 0.425 177.201 176.600 0.294 0.000 1.048 64 K CA 1.771 58.221 56.287 0.272 0.000 0.932 64 K CB 0.132 32.795 32.500 0.271 0.000 0.715 64 K HN 0.653 nan 8.250 nan 0.000 0.437 65 K N -0.716 119.880 120.400 0.328 0.000 2.482 65 K HA 0.255 4.575 4.320 -0.001 0.000 0.257 65 K C 0.564 177.172 176.600 0.013 0.000 0.969 65 K CA -0.513 55.795 56.287 0.036 0.000 0.842 65 K CB 1.561 33.864 32.500 -0.329 0.000 1.359 65 K HN -0.118 nan 8.250 nan 0.000 0.441 66 L N 1.018 122.079 121.223 -0.270 0.000 2.081 66 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 66 L C 1.188 177.890 176.870 -0.280 0.000 1.080 66 L CA 1.452 55.932 54.840 -0.601 0.000 0.754 66 L CB -0.301 41.398 42.059 -0.600 0.000 0.893 66 L HN 0.656 nan 8.230 nan 0.000 0.433 67 D N -1.264 118.964 120.400 -0.287 0.000 2.265 67 D HA -0.179 4.460 4.640 -0.001 0.000 0.208 67 D C 1.876 178.116 176.300 -0.099 0.000 0.977 67 D CA 1.156 55.013 54.000 -0.238 0.000 0.871 67 D CB -0.217 40.383 40.800 -0.334 0.000 0.925 67 D HN 0.443 nan 8.370 nan 0.000 0.485 68 H N -0.785 118.340 119.070 0.092 0.000 2.553 68 H HA 0.133 4.689 4.556 -0.001 0.000 0.265 68 H C 1.852 177.311 175.328 0.219 0.000 0.964 68 H CA -0.131 55.993 56.048 0.127 0.000 1.156 68 H CB 0.215 30.045 29.762 0.114 0.000 1.411 68 H HN 0.115 nan 8.280 nan 0.000 0.558 69 L N 0.299 121.735 121.223 0.355 0.000 2.022 69 L HA 0.248 4.588 4.340 -0.001 0.000 0.204 69 L C 1.321 178.381 176.870 0.317 0.000 1.076 69 L CA 1.456 56.544 54.840 0.414 0.000 0.749 69 L CB -0.647 41.667 42.059 0.426 0.000 0.903 69 L HN 0.175 nan 8.230 nan 0.000 0.439 70 G N -1.739 107.180 108.800 0.198 0.000 2.613 70 G HA2 0.341 4.301 3.960 -0.001 0.000 0.303 70 G HA3 0.341 4.301 3.960 -0.001 0.000 0.303 70 G C 0.455 175.427 174.900 0.120 0.000 1.312 70 G CA -0.431 44.754 45.100 0.142 0.000 1.036 70 G HN 0.216 nan 8.290 nan 0.000 0.513 71 R N -0.590 119.963 120.500 0.089 0.000 2.153 71 R HA 0.144 4.483 4.340 -0.001 0.000 0.218 71 R C -0.025 176.305 176.300 0.049 0.000 1.072 71 R CA 1.312 57.454 56.100 0.069 0.000 0.990 71 R CB -0.023 30.310 30.300 0.055 0.000 0.889 71 R HN 0.726 nan 8.270 nan 0.000 0.452 72 D N -3.177 117.248 120.400 0.041 0.000 2.759 72 D HA 0.088 4.727 4.640 -0.001 0.000 0.321 72 D C 0.286 176.596 176.300 0.018 0.000 1.267 72 D CA -0.685 53.329 54.000 0.024 0.000 0.933 72 D CB 0.261 41.071 40.800 0.016 0.000 1.431 72 D HN -0.317 nan 8.370 nan 0.000 0.504 73 T N -0.280 114.276 114.554 0.004 0.000 2.708 73 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 73 T C 1.884 176.586 174.700 0.004 0.000 1.037 73 T CA 2.398 64.495 62.100 -0.005 0.000 1.146 73 T CB -0.606 68.252 68.868 -0.016 0.000 0.865 73 T HN 0.593 nan 8.240 nan 0.000 0.435 74 A N 1.531 124.354 122.820 0.005 0.000 1.892 74 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 74 A C 1.365 178.956 177.584 0.012 0.000 1.188 74 A CA 1.441 53.482 52.037 0.006 0.000 0.631 74 A CB -0.856 18.146 19.000 0.003 0.000 0.822 74 A HN 0.535 nan 8.150 nan 0.000 0.447 78 Q N 2.149 121.958 119.800 0.016 0.000 2.096 78 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 78 Q C 2.038 178.022 176.000 -0.026 0.000 0.982 78 Q CA 2.274 58.071 55.803 -0.011 0.000 0.850 78 Q CB -0.278 28.448 28.738 -0.021 0.000 0.901 78 Q HN 0.586 nan 8.270 nan 0.000 0.422 79 L N -0.583 120.641 121.223 0.002 0.000 2.017 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 79 L C 2.431 179.366 176.870 0.108 0.000 1.073 79 L CA 1.130 55.972 54.840 0.003 0.000 0.745 79 L CB -0.558 41.548 42.059 0.079 0.000 0.894 79 L HN 0.254 nan 8.230 nan 0.000 0.432 80 I N 0.019 120.684 120.570 0.158 0.000 2.151 80 I HA -0.358 3.812 4.170 -0.001 0.000 0.243 80 I C 2.588 178.776 176.117 0.119 0.000 1.080 80 I CA 1.644 63.053 61.300 0.182 0.000 1.339 80 I CB -0.340 37.763 38.000 0.171 0.000 1.039 80 I HN 0.241 nan 8.210 nan 0.000 0.409 81 K N 0.504 120.937 120.400 0.055 0.000 2.148 81 K HA -0.197 4.123 4.320 -0.001 0.000 0.204 81 K C 1.954 178.543 176.600 -0.018 0.000 1.050 81 K CA 1.613 57.912 56.287 0.021 0.000 0.942 81 K CB -0.118 32.385 32.500 0.005 0.000 0.724 81 K HN 0.561 nan 8.250 nan 0.000 0.446 82 E N 0.019 120.168 120.200 -0.084 0.000 2.158 82 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 82 E C 1.665 178.139 176.600 -0.211 0.000 0.982 82 E CA 0.682 56.972 56.400 -0.183 0.000 0.823 82 E CB -0.332 29.194 29.700 -0.290 0.000 0.766 82 E HN 0.225 nan 8.360 nan 0.000 0.468 83 F N 2.265 122.175 119.950 -0.067 0.000 2.206 83 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 83 F C 2.359 178.124 175.800 -0.059 0.000 1.090 83 F CA 1.215 59.166 58.000 -0.082 0.000 1.323 83 F CB -0.003 38.936 39.000 -0.101 0.000 1.028 83 F HN 0.095 nan 8.300 nan 0.000 0.492 84 D N 0.644 121.124 120.400 0.134 0.000 2.144 84 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 84 D C 2.244 178.566 176.300 0.037 0.000 0.984 84 D CA 1.210 55.253 54.000 0.072 0.000 0.834 84 D CB 0.052 40.888 40.800 0.059 0.000 0.955 84 D HN 0.278 nan 8.370 nan 0.000 0.465 85 A N 0.931 123.758 122.820 0.012 0.000 1.972 85 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 85 A C 1.948 179.529 177.584 -0.005 0.000 1.169 85 A CA 1.537 53.569 52.037 -0.008 0.000 0.635 85 A CB -0.462 18.517 19.000 -0.036 0.000 0.810 85 A HN 0.539 nan 8.150 nan 0.000 0.446 86 Q N -1.599 118.204 119.800 0.005 0.000 2.201 86 Q HA 0.414 4.754 4.340 -0.001 0.000 0.217 86 Q C 0.724 176.739 176.000 0.025 0.000 0.860 86 Q CA 0.268 56.077 55.803 0.010 0.000 0.984 86 Q CB -0.341 28.398 28.738 0.002 0.000 1.095 86 Q HN 0.836 nan 8.270 nan 0.000 0.477 87 G N 0.525 109.343 108.800 0.029 0.000 2.198 87 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 87 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 87 G C -0.115 174.799 174.900 0.023 0.000 1.025 87 G CA 0.313 45.427 45.100 0.024 0.000 0.769 87 G HN 0.317 nan 8.290 nan 0.000 0.507 88 V N 1.193 121.132 119.914 0.042 0.000 2.398 88 V HA 0.734 4.853 4.120 -0.001 0.000 0.286 88 V C 0.697 176.786 176.094 -0.008 0.000 1.026 88 V CA -0.039 62.263 62.300 0.003 0.000 0.868 88 V CB 1.689 33.510 31.823 -0.003 0.000 0.982 88 V HN 0.876 nan 8.190 nan 0.000 0.443 89 S N 5.519 121.187 115.700 -0.053 0.000 2.681 89 S HA 0.844 5.313 4.470 -0.001 0.000 0.299 89 S C -0.712 173.800 174.600 -0.147 0.000 1.113 89 S CA -0.768 57.397 58.200 -0.058 0.000 1.013 89 S CB 1.829 65.010 63.200 -0.032 0.000 1.076 89 S HN 0.454 nan 8.310 nan 0.000 0.534 90 I N 0.974 121.441 120.570 -0.172 0.000 2.509 90 I HA 0.531 4.700 4.170 -0.001 0.000 0.293 90 I C -0.339 175.537 176.117 -0.401 0.000 1.020 90 I CA -0.753 60.336 61.300 -0.353 0.000 1.088 90 I CB 2.101 39.819 38.000 -0.469 0.000 1.267 90 I HN 0.619 nan 8.210 nan 0.000 0.430 91 R N 5.730 125.980 120.500 -0.416 0.000 2.343 91 R HA 0.483 4.823 4.340 -0.001 0.000 0.320 91 R C -1.863 174.201 176.300 -0.393 0.000 0.956 91 R CA -0.351 55.578 56.100 -0.286 0.000 0.836 91 R CB 0.417 30.641 30.300 -0.126 0.000 1.151 91 R HN 0.328 nan 8.270 nan 0.000 0.450 92 F N 6.436 126.397 119.950 0.019 0.000 2.350 92 F HA 0.312 4.839 4.527 -0.001 0.000 0.365 92 F C 1.341 177.153 175.800 0.020 0.000 1.122 92 F CA -0.653 57.364 58.000 0.027 0.000 1.139 92 F CB 0.556 39.566 39.000 0.017 0.000 1.220 92 F HN 0.462 nan 8.300 nan 0.000 0.499 93 I N 1.435 122.096 120.570 0.151 0.000 2.076 93 I HA -0.301 3.869 4.170 -0.001 0.000 0.237 93 I C 1.701 177.872 176.117 0.090 0.000 1.059 93 I CA 1.494 62.850 61.300 0.093 0.000 1.317 93 I CB -0.149 37.894 38.000 0.072 0.000 1.037 93 I HN 0.496 nan 8.210 nan 0.000 0.398 94 D N 0.636 121.096 120.400 0.100 0.000 2.178 94 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 94 D C 1.775 178.105 176.300 0.049 0.000 0.980 94 D CA 1.130 55.169 54.000 0.065 0.000 0.842 94 D CB -0.367 40.469 40.800 0.060 0.000 0.948 94 D HN 0.394 nan 8.370 nan 0.000 0.472 95 D N -0.249 120.191 120.400 0.066 0.000 2.277 95 D HA 0.009 4.648 4.640 -0.001 0.000 0.208 95 D C 1.213 177.540 176.300 0.045 0.000 0.962 95 D CA 1.002 55.024 54.000 0.038 0.000 0.865 95 D CB 0.303 41.115 40.800 0.021 0.000 0.939 95 D HN 0.246 nan 8.370 nan 0.000 0.510 96 G N 1.682 110.523 108.800 0.069 0.000 2.272 96 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 96 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 96 G C 0.011 174.939 174.900 0.046 0.000 1.067 96 G CA -0.017 45.111 45.100 0.047 0.000 0.902 96 G HN 0.327 nan 8.290 nan 0.000 0.500 97 I N 0.472 121.102 120.570 0.100 0.000 2.499 97 I HA 0.432 4.602 4.170 -0.001 0.000 0.288 97 I C -0.012 176.190 176.117 0.141 0.000 1.048 97 I CA -0.709 60.655 61.300 0.107 0.000 1.062 97 I CB 2.287 40.361 38.000 0.124 0.000 1.238 97 I HN 0.111 nan 8.210 nan 0.000 0.426 98 S N 2.154 117.890 115.700 0.060 0.000 2.454 98 S HA 0.194 4.663 4.470 -0.001 0.000 0.306 98 S C 1.048 175.678 174.600 0.051 0.000 1.100 98 S CA -0.661 57.558 58.200 0.031 0.000 1.087 98 S CB 1.613 64.807 63.200 -0.010 0.000 1.019 98 S HN 0.812 nan 8.310 nan 0.000 0.480 99 T N -1.057 113.537 114.554 0.066 0.000 2.977 99 T HA -0.158 4.191 4.350 -0.001 0.000 0.271 99 T C 1.008 175.738 174.700 0.050 0.000 1.105 99 T CA 1.417 63.570 62.100 0.089 0.000 1.116 99 T CB -0.409 68.524 68.868 0.108 0.000 0.878 99 T HN 0.700 nan 8.240 nan 0.000 0.509 100 D N 1.773 122.189 120.400 0.027 0.000 2.339 100 D HA 0.060 4.700 4.640 -0.001 0.000 0.217 100 D C 0.947 177.265 176.300 0.030 0.000 1.050 100 D CA 0.004 54.021 54.000 0.028 0.000 0.856 100 D CB -0.316 40.496 40.800 0.020 0.000 0.922 100 D HN 0.567 nan 8.370 nan 0.000 0.518 101 S N -0.123 115.580 115.700 0.005 0.000 2.669 101 S HA 0.230 4.699 4.470 -0.001 0.000 0.270 101 S C 1.284 175.880 174.600 -0.007 0.000 1.225 101 S CA -0.659 57.525 58.200 -0.028 0.000 0.991 101 S CB 0.508 63.630 63.200 -0.130 0.000 0.987 101 S HN 0.261 nan 8.310 nan 0.000 0.552 102 Y N 0.054 120.369 120.300 0.024 0.000 2.352 102 Y HA 0.122 4.672 4.550 -0.001 0.000 0.292 102 Y C 1.598 177.512 175.900 0.023 0.000 1.136 102 Y CA 0.700 58.813 58.100 0.022 0.000 1.227 102 Y CB -0.859 37.611 38.460 0.017 0.000 0.991 102 Y HN 0.509 nan 8.280 nan 0.000 0.545 103 I N 1.219 121.547 120.570 -0.404 0.000 2.233 103 I HA -0.099 4.070 4.170 -0.001 0.000 0.243 103 I C 2.818 178.892 176.117 -0.070 0.000 1.093 103 I CA 1.393 62.563 61.300 -0.216 0.000 1.380 103 I CB -0.895 36.912 38.000 -0.322 0.000 1.067 103 I HN 0.409 nan 8.210 nan 0.000 0.413 104 G N 1.068 109.830 108.800 -0.064 0.000 2.440 104 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 104 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 104 G C 1.097 176.020 174.900 0.038 0.000 1.154 104 G CA 0.484 45.592 45.100 0.014 0.000 0.767 104 G HN 0.259 nan 8.290 nan 0.000 0.552 108 V N 1.045 120.971 119.914 0.019 0.000 2.332 108 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 108 V C 2.512 178.617 176.094 0.019 0.000 1.055 108 V CA 3.176 65.491 62.300 0.026 0.000 1.038 108 V CB -0.792 31.062 31.823 0.052 0.000 0.651 108 V HN 0.681 nan 8.190 nan 0.000 0.450 109 T N 0.028 114.595 114.554 0.022 0.000 2.821 109 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 109 T C 1.822 176.528 174.700 0.010 0.000 1.046 109 T CA 1.483 63.594 62.100 0.018 0.000 1.139 109 T CB -0.217 68.665 68.868 0.023 0.000 0.871 109 T HN 0.345 nan 8.240 nan 0.000 0.454 110 I N 0.556 121.131 120.570 0.007 0.000 2.226 110 I HA -0.127 4.043 4.170 -0.001 0.000 0.245 110 I C 2.024 178.137 176.117 -0.006 0.000 1.100 110 I CA 0.825 62.126 61.300 0.000 0.000 1.374 110 I CB -0.259 37.739 38.000 -0.002 0.000 1.057 110 I HN 0.166 nan 8.210 nan 0.000 0.413 111 L N 0.208 121.425 121.223 -0.011 0.000 2.093 111 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 111 L C 2.665 179.530 176.870 -0.008 0.000 1.085 111 L CA 1.633 56.463 54.840 -0.017 0.000 0.755 111 L CB -1.109 40.932 42.059 -0.029 0.000 0.904 111 L HN 0.130 nan 8.230 nan 0.000 0.435 112 S N -0.333 115.367 115.700 -0.001 0.000 2.382 112 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 112 S C 2.177 176.778 174.600 0.000 0.000 1.027 112 S CA 1.034 59.235 58.200 0.002 0.000 0.991 112 S CB -0.407 62.797 63.200 0.007 0.000 0.823 112 S HN 0.499 nan 8.310 nan 0.000 0.469 113 A N 1.227 124.047 122.820 0.000 0.000 1.902 113 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 113 A C 2.360 179.942 177.584 -0.003 0.000 1.181 113 A CA 1.429 53.466 52.037 -0.000 0.000 0.623 113 A CB -0.928 18.073 19.000 0.001 0.000 0.818 113 A HN 0.332 nan 8.150 nan 0.000 0.443 114 V N -0.230 119.681 119.914 -0.005 0.000 2.295 114 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 114 V C 3.069 179.159 176.094 -0.006 0.000 1.049 114 V CA 2.039 64.335 62.300 -0.007 0.000 1.024 114 V CB -1.098 30.718 31.823 -0.012 0.000 0.648 114 V HN 0.620 nan 8.190 nan 0.000 0.447 115 A N -1.104 121.712 122.820 -0.006 0.000 1.930 115 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 115 A C 2.238 179.820 177.584 -0.003 0.000 1.175 115 A CA 2.025 54.060 52.037 -0.004 0.000 0.627 115 A CB -0.527 18.471 19.000 -0.003 0.000 0.815 115 A HN 0.608 nan 8.150 nan 0.000 0.443 116 Q N -0.559 119.239 119.800 -0.002 0.000 2.079 116 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 116 Q C 2.196 178.195 176.000 -0.002 0.000 0.974 116 Q CA 1.444 57.245 55.803 -0.002 0.000 0.840 116 Q CB -0.318 28.419 28.738 -0.001 0.000 0.898 116 Q HN 0.603 nan 8.270 nan 0.000 0.430 117 A N 0.941 123.760 122.820 -0.002 0.000 1.902 117 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 117 A C 1.779 179.361 177.584 -0.003 0.000 1.181 117 A CA 1.643 53.679 52.037 -0.002 0.000 0.623 117 A CB -0.546 18.452 19.000 -0.003 0.000 0.818 117 A HN 0.525 nan 8.150 nan 0.000 0.443 118 E N -0.978 119.221 120.200 -0.003 0.000 2.085 118 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 118 E C 2.303 178.901 176.600 -0.002 0.000 0.994 118 E CA 1.398 57.797 56.400 -0.003 0.000 0.801 118 E CB -0.125 29.573 29.700 -0.003 0.000 0.743 118 E HN 0.484 nan 8.360 nan 0.000 0.453 119 R N 1.214 121.713 120.500 -0.002 0.000 2.066 119 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 119 R C 2.121 178.420 176.300 -0.002 0.000 1.131 119 R CA 1.661 57.760 56.100 -0.002 0.000 0.955 119 R CB -0.173 30.126 30.300 -0.002 0.000 0.851 119 R HN 0.157 nan 8.270 nan 0.000 0.432 120 Q N -0.343 119.456 119.800 -0.002 0.000 2.124 120 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 120 Q C 2.174 178.173 176.000 -0.001 0.000 0.977 120 Q CA 1.477 57.279 55.803 -0.002 0.000 0.850 120 Q CB -0.232 28.505 28.738 -0.002 0.000 0.901 120 Q HN 0.287 nan 8.270 nan 0.000 0.429 121 R N 0.957 121.456 120.500 -0.002 0.000 2.112 121 R HA -0.203 4.137 4.340 -0.001 0.000 0.242 121 R C 2.156 178.455 176.300 -0.001 0.000 1.137 121 R CA 1.632 57.731 56.100 -0.001 0.000 0.944 121 R CB -0.400 29.899 30.300 -0.002 0.000 0.857 121 R HN 0.264 nan 8.270 nan 0.000 0.435 122 I N 1.373 121.942 120.570 -0.001 0.000 2.208 122 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 122 I C 1.300 177.416 176.117 -0.001 0.000 1.097 122 I CA 0.787 62.086 61.300 -0.001 0.000 1.363 122 I CB -0.236 37.764 38.000 -0.001 0.000 1.051 122 I HN 0.149 nan 8.210 nan 0.000 0.413 123 L N 0.000 121.222 121.223 -0.001 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 123 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 123 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502