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 1zxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWVWNQMFVL EEFSGPEPIL VGRLHTDLDP GXXKIKYILS GDGAGTIFQI DATA SEQUENCE NDITGDIHAI KRLDREEKAE YTLTAQAVDF ETNKPLEPPS EFIIKVQD 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.454 174.600 -0.243 0.000 1.055 1 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 1 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 2 W N 2.174 123.391 121.300 -0.137 0.000 2.223 2 W HA 0.353 5.026 4.660 0.021 0.000 0.334 2 W C 0.173 176.411 176.519 -0.469 0.000 1.334 2 W CA -0.156 56.950 57.345 -0.399 0.000 1.246 2 W CB 0.456 29.620 29.460 -0.494 0.000 1.184 2 W HN -0.031 nan 8.180 nan 0.000 0.563 3 V N 4.413 124.162 119.914 -0.276 0.000 2.347 3 V HA 0.125 4.260 4.120 0.026 0.000 0.280 3 V C -0.480 175.466 176.094 -0.247 0.000 1.021 3 V CA -0.535 61.662 62.300 -0.172 0.000 0.847 3 V CB 0.572 32.353 31.823 -0.071 0.000 0.990 3 V HN 0.813 nan 8.190 nan 0.000 0.444 4 W N 2.142 123.524 121.300 0.135 0.000 2.868 4 W HA 0.165 4.842 4.660 0.029 0.000 0.320 4 W C 1.479 178.038 176.519 0.066 0.000 1.076 4 W CA -0.443 56.960 57.345 0.096 0.000 1.576 4 W CB 0.404 29.902 29.460 0.063 0.000 1.030 4 W HN 0.648 nan 8.180 nan 0.000 0.558 5 N N 2.635 121.487 118.700 0.254 0.000 3.091 5 N HA -0.008 4.748 4.740 0.026 0.000 0.301 5 N C -0.311 175.301 175.510 0.171 0.000 1.325 5 N CA 0.184 53.349 53.050 0.192 0.000 1.143 5 N CB -0.586 38.012 38.487 0.186 0.000 1.450 5 N HN 0.406 nan 8.380 nan 0.000 0.542 6 Q N -0.439 119.434 119.800 0.122 0.000 2.421 6 Q HA 0.640 4.996 4.340 0.026 0.000 0.280 6 Q C -1.303 174.664 176.000 -0.056 0.000 1.085 6 Q CA -0.921 54.873 55.803 -0.015 0.000 0.807 6 Q CB 1.945 30.594 28.738 -0.147 0.000 1.405 6 Q HN 0.101 nan 8.270 nan 0.000 0.419 7 M N 1.660 121.144 119.600 -0.194 0.000 2.518 7 M HA 0.572 5.068 4.480 0.026 0.000 0.300 7 M C -1.580 174.520 176.300 -0.334 0.000 1.175 7 M CA -0.589 54.636 55.300 -0.126 0.000 0.890 7 M CB 2.220 34.806 32.600 -0.023 0.000 1.710 7 M HN 0.579 nan 8.290 nan 0.000 0.453 8 F N 0.890 120.876 119.950 0.059 0.000 2.508 8 F HA 0.730 5.259 4.527 0.003 0.000 0.325 8 F C -0.377 175.469 175.800 0.078 0.000 1.090 8 F CA -0.913 57.129 58.000 0.070 0.000 0.945 8 F CB 1.755 40.798 39.000 0.072 0.000 1.156 8 F HN 0.131 nan 8.300 nan 0.000 0.463 9 V N 3.867 123.939 119.914 0.262 0.000 2.540 9 V HA 0.377 4.513 4.120 0.026 0.000 0.302 9 V C -0.276 175.949 176.094 0.219 0.000 1.035 9 V CA -0.992 61.442 62.300 0.224 0.000 0.873 9 V CB 1.819 33.778 31.823 0.227 0.000 0.992 9 V HN 0.529 nan 8.190 nan 0.000 0.428 10 L N 3.982 125.335 121.223 0.217 0.000 2.325 10 L HA 0.285 4.641 4.340 0.026 0.000 0.284 10 L C 1.758 178.673 176.870 0.075 0.000 1.089 10 L CA -0.014 54.923 54.840 0.162 0.000 0.836 10 L CB 0.639 42.875 42.059 0.295 0.000 1.184 10 L HN 0.953 nan 8.230 nan 0.000 0.444 11 E N 2.376 122.586 120.200 0.016 0.000 2.110 11 E HA -0.293 4.073 4.350 0.026 0.000 0.193 11 E C 1.563 178.109 176.600 -0.089 0.000 0.988 11 E CA 1.486 57.885 56.400 -0.002 0.000 0.804 11 E CB 0.171 29.881 29.700 0.016 0.000 0.745 11 E HN 0.751 nan 8.360 nan 0.000 0.458 12 E N 0.790 120.836 120.200 -0.256 0.000 2.130 12 E HA -0.201 4.164 4.350 0.026 0.000 0.196 12 E C 1.322 177.714 176.600 -0.347 0.000 0.998 12 E CA 1.740 57.892 56.400 -0.413 0.000 0.806 12 E CB -0.509 28.750 29.700 -0.734 0.000 0.738 12 E HN 0.553 nan 8.360 nan 0.000 0.459 13 F N 0.474 120.447 119.950 0.038 0.000 2.765 13 F HA 0.212 4.757 4.527 0.030 0.000 0.302 13 F C 1.045 176.867 175.800 0.035 0.000 1.111 13 F CA -0.131 57.890 58.000 0.035 0.000 1.359 13 F CB 0.102 39.124 39.000 0.037 0.000 1.097 13 F HN -0.066 nan 8.300 nan 0.000 0.577 14 S N 0.037 115.817 115.700 0.133 0.000 2.617 14 S HA 0.809 5.295 4.470 0.026 0.000 0.269 14 S C 0.162 174.793 174.600 0.051 0.000 1.292 14 S CA 0.158 58.410 58.200 0.087 0.000 1.010 14 S CB 1.645 64.875 63.200 0.051 0.000 0.944 14 S HN 0.374 nan 8.310 nan 0.000 0.536 15 G N 0.863 109.682 108.800 0.032 0.000 2.344 15 G HA2 0.375 4.351 3.960 0.026 0.000 0.282 15 G HA3 0.375 4.351 3.960 0.026 0.000 0.282 15 G C -2.985 171.919 174.900 0.007 0.000 1.281 15 G CA -0.403 44.707 45.100 0.016 0.000 0.877 15 G HN 0.421 nan 8.290 nan 0.000 0.494 16 P HA 0.094 nan 4.420 nan 0.000 0.223 16 P C 0.137 177.440 177.300 0.005 0.000 1.151 16 P CA 0.735 63.834 63.100 -0.002 0.000 0.787 16 P CB 0.046 31.745 31.700 -0.002 0.000 0.788 17 E N 1.181 121.393 120.200 0.019 0.000 2.217 17 E HA 0.179 4.545 4.350 0.026 0.000 0.279 17 E C -2.373 174.253 176.600 0.044 0.000 1.068 17 E CA -2.364 54.051 56.400 0.025 0.000 0.882 17 E CB -0.631 29.090 29.700 0.034 0.000 1.039 17 E HN 0.217 nan 8.360 nan 0.000 0.418 18 P HA 0.129 nan 4.420 nan 0.000 0.268 18 P C -0.316 177.099 177.300 0.191 0.000 1.204 18 P CA 0.074 63.227 63.100 0.088 0.000 0.768 18 P CB 0.518 32.197 31.700 -0.035 0.000 0.842 19 I N 3.510 124.225 120.570 0.242 0.000 2.466 19 I HA 0.312 4.498 4.170 0.026 0.000 0.289 19 I C -0.899 175.299 176.117 0.135 0.000 1.026 19 I CA -1.522 59.895 61.300 0.194 0.000 1.078 19 I CB 1.419 39.509 38.000 0.150 0.000 1.249 19 I HN 0.108 nan 8.210 nan 0.000 0.429 20 L N 7.986 129.204 121.223 -0.009 0.000 2.462 20 L HA 0.177 4.533 4.340 0.026 0.000 0.272 20 L C 0.084 176.884 176.870 -0.116 0.000 1.166 20 L CA 0.663 55.321 54.840 -0.304 0.000 0.880 20 L CB 1.463 43.354 42.059 -0.280 0.000 1.142 20 L HN 0.623 nan 8.230 nan 0.000 0.473 21 V N 4.343 124.185 119.914 -0.119 0.000 2.581 21 V HA 0.552 4.687 4.120 0.026 0.000 0.240 21 V C 1.033 177.092 176.094 -0.057 0.000 1.054 21 V CA 0.949 63.234 62.300 -0.025 0.000 1.076 21 V CB -0.083 31.745 31.823 0.009 0.000 0.748 21 V HN 0.990 nan 8.190 nan 0.000 0.474 22 G N -0.595 108.137 108.800 -0.114 0.000 2.428 22 G HA2 0.527 4.503 3.960 0.026 0.000 0.305 22 G HA3 0.527 4.503 3.960 0.026 0.000 0.305 22 G C -1.666 173.130 174.900 -0.173 0.000 1.260 22 G CA -0.569 44.455 45.100 -0.126 0.000 0.853 22 G HN 0.119 nan 8.290 nan 0.000 0.480 23 R N -0.116 120.261 120.500 -0.205 0.000 2.566 23 R HA 0.461 4.817 4.340 0.026 0.000 0.271 23 R C -1.311 174.806 176.300 -0.306 0.000 1.071 23 R CA -0.682 55.273 56.100 -0.241 0.000 0.915 23 R CB 1.482 31.648 30.300 -0.223 0.000 1.228 23 R HN 0.501 nan 8.270 nan 0.000 0.449 24 L N 3.571 124.560 121.223 -0.391 0.000 2.371 24 L HA 0.375 4.731 4.340 0.026 0.000 0.272 24 L C -0.303 176.270 176.870 -0.495 0.000 1.124 24 L CA -0.284 54.305 54.840 -0.418 0.000 0.816 24 L CB 0.717 42.575 42.059 -0.334 0.000 1.129 24 L HN 0.659 nan 8.230 nan 0.000 0.448 25 H N 0.693 119.591 119.070 -0.287 0.000 3.086 25 H HA 0.386 4.958 4.556 0.026 0.000 0.353 25 H C -1.358 174.008 175.328 0.064 0.000 1.134 25 H CA -0.433 55.543 56.048 -0.120 0.000 1.248 25 H CB 1.760 31.431 29.762 -0.150 0.000 1.878 25 H HN 0.513 nan 8.280 nan 0.000 0.527 26 T N 3.259 117.601 114.554 -0.353 0.000 2.856 26 T HA 0.141 4.507 4.350 0.026 0.000 0.283 26 T C 0.302 174.705 174.700 -0.495 0.000 1.008 26 T CA -0.555 61.377 62.100 -0.280 0.000 0.997 26 T CB 1.034 69.835 68.868 -0.111 0.000 0.992 26 T HN 0.697 nan 8.240 nan 0.000 0.454 27 D N 1.288 121.540 120.400 -0.247 0.000 2.324 27 D HA 0.040 4.696 4.640 0.026 0.000 0.235 27 D C 0.519 176.764 176.300 -0.090 0.000 1.095 27 D CA -0.248 53.666 54.000 -0.145 0.000 0.871 27 D CB -0.196 40.573 40.800 -0.053 0.000 0.906 27 D HN 0.145 nan 8.370 nan 0.000 0.522 28 L N 1.206 122.367 121.223 -0.103 0.000 2.452 28 L HA 0.227 4.582 4.340 0.026 0.000 0.267 28 L C 0.271 177.116 176.870 -0.043 0.000 1.188 28 L CA 0.204 55.006 54.840 -0.062 0.000 0.821 28 L CB 0.743 42.762 42.059 -0.068 0.000 1.102 28 L HN -0.096 nan 8.230 nan 0.000 0.470 29 D N 2.393 122.780 120.400 -0.022 0.000 2.588 29 D HA 0.449 5.105 4.640 0.026 0.000 0.268 29 D C -1.357 174.944 176.300 0.002 0.000 1.176 29 D CA -0.710 53.288 54.000 -0.004 0.000 1.080 29 D CB -0.465 40.334 40.800 -0.001 0.000 1.186 29 D HN 0.385 nan 8.370 nan 0.000 0.619 30 P HA 0.250 nan 4.420 nan 0.000 0.224 30 P C 0.171 177.476 177.300 0.009 0.000 1.268 30 P CA 0.355 63.463 63.100 0.013 0.000 0.686 30 P CB -0.446 31.262 31.700 0.013 0.000 0.830 35 I N 3.435 124.050 120.570 0.075 0.000 2.395 35 I HA 0.227 4.413 4.170 0.026 0.000 0.289 35 I C 0.098 175.991 176.117 -0.373 0.000 1.023 35 I CA -0.389 60.775 61.300 -0.228 0.000 1.350 35 I CB 1.171 38.919 38.000 -0.420 0.000 1.409 35 I HN 0.356 nan 8.210 nan 0.000 0.507 36 K N 6.836 126.771 120.400 -0.775 0.000 2.240 36 K HA 0.343 4.679 4.320 0.026 0.000 0.271 36 K C -1.450 174.795 176.600 -0.592 0.000 1.018 36 K CA -0.490 55.214 56.287 -0.971 0.000 0.874 36 K CB 0.690 32.259 32.500 -1.551 0.000 1.098 36 K HN 0.386 nan 8.250 nan 0.000 0.458 37 Y N 4.621 124.832 120.300 -0.149 0.000 2.327 37 Y HA 0.328 4.894 4.550 0.027 0.000 0.336 37 Y C 0.203 176.076 175.900 -0.045 0.000 1.035 37 Y CA -0.569 57.490 58.100 -0.067 0.000 1.165 37 Y CB 0.907 39.360 38.460 -0.012 0.000 1.181 37 Y HN 0.334 nan 8.280 nan 0.000 0.494 38 I N 4.728 125.360 120.570 0.103 0.000 2.509 38 I HA 0.318 4.504 4.170 0.026 0.000 0.293 38 I C -1.256 174.932 176.117 0.119 0.000 1.020 38 I CA -1.013 60.331 61.300 0.075 0.000 1.088 38 I CB 1.994 40.002 38.000 0.013 0.000 1.267 38 I HN 0.368 nan 8.210 nan 0.000 0.430 39 L N 6.519 127.814 121.223 0.120 0.000 2.362 39 L HA 0.674 5.030 4.340 0.026 0.000 0.275 39 L C -0.279 176.658 176.870 0.110 0.000 0.998 39 L CA 0.197 55.126 54.840 0.148 0.000 0.820 39 L CB 1.721 43.883 42.059 0.170 0.000 1.270 39 L HN 0.740 nan 8.230 nan 0.000 0.415 40 S N 2.582 118.341 115.700 0.098 0.000 2.661 40 S HA 1.043 5.529 4.470 0.026 0.000 0.285 40 S C -0.097 174.527 174.600 0.040 0.000 1.138 40 S CA -0.142 58.097 58.200 0.066 0.000 0.855 40 S CB 1.485 64.716 63.200 0.051 0.000 1.136 40 S HN 1.871 nan 8.310 nan 0.000 0.484 41 G N 0.725 109.547 108.800 0.037 0.000 2.451 41 G HA2 -0.046 3.930 3.960 0.026 0.000 0.208 41 G HA3 -0.046 3.930 3.960 0.026 0.000 0.208 41 G C -1.287 173.652 174.900 0.065 0.000 1.248 41 G CA -0.243 44.871 45.100 0.024 0.000 0.989 41 G HN 0.924 nan 8.290 nan 0.000 0.559 42 D N 2.137 122.581 120.400 0.074 0.000 2.661 42 D HA 0.410 5.066 4.640 0.026 0.000 0.283 42 D C 1.514 178.028 176.300 0.358 0.000 1.470 42 D CA 2.602 56.714 54.000 0.185 0.000 1.126 42 D CB -0.699 40.203 40.800 0.171 0.000 1.145 42 D HN 2.035 nan 8.370 nan 0.000 0.572 43 G N 1.923 110.881 108.800 0.264 0.000 2.143 43 G HA2 -0.233 3.743 3.960 0.026 0.000 0.248 43 G HA3 -0.233 3.743 3.960 0.026 0.000 0.248 43 G C 0.538 175.546 174.900 0.179 0.000 0.991 43 G CA 0.090 45.324 45.100 0.224 0.000 0.689 43 G HN 0.825 nan 8.290 nan 0.000 0.522 44 A N -0.579 122.342 122.820 0.167 0.000 2.492 44 A HA 0.682 5.017 4.320 0.026 0.000 0.254 44 A C 1.943 179.588 177.584 0.103 0.000 1.091 44 A CA 1.962 54.087 52.037 0.148 0.000 0.768 44 A CB 0.116 19.184 19.000 0.115 0.000 1.028 44 A HN 2.389 nan 8.150 nan 0.000 0.498 45 G N 1.784 110.645 108.800 0.102 0.000 3.079 45 G HA2 -0.337 3.638 3.960 0.026 0.000 0.214 45 G HA3 -0.337 3.638 3.960 0.026 0.000 0.214 45 G C 1.428 176.348 174.900 0.033 0.000 1.335 45 G CA 1.035 46.175 45.100 0.066 0.000 0.822 45 G HN 1.849 nan 8.290 nan 0.000 0.545 46 T N -0.774 113.788 114.554 0.014 0.000 2.894 46 T HA 0.425 4.790 4.350 0.026 0.000 0.258 46 T C 2.398 177.042 174.700 -0.094 0.000 1.043 46 T CA 1.629 63.715 62.100 -0.023 0.000 1.141 46 T CB 0.007 68.869 68.868 -0.010 0.000 0.873 46 T HN 0.493 nan 8.240 nan 0.000 0.449 47 I N -1.198 119.266 120.570 -0.176 0.000 2.947 47 I HA 0.335 4.521 4.170 0.026 0.000 0.263 47 I C -0.122 175.626 176.117 -0.616 0.000 1.130 47 I CA -0.051 60.968 61.300 -0.468 0.000 1.448 47 I CB 0.406 37.988 38.000 -0.697 0.000 1.222 47 I HN 0.092 nan 8.210 nan 0.000 0.453 48 F N 1.633 121.540 119.950 -0.072 0.000 2.427 48 F HA 0.460 5.000 4.527 0.021 0.000 0.346 48 F C 0.169 175.983 175.800 0.023 0.000 1.120 48 F CA -0.567 57.412 58.000 -0.035 0.000 1.033 48 F CB 1.135 40.095 39.000 -0.066 0.000 1.126 48 F HN -0.059 nan 8.300 nan 0.000 0.462 49 Q N 4.398 124.328 119.800 0.217 0.000 2.337 49 Q HA 0.605 4.961 4.340 0.026 0.000 0.266 49 Q C -1.544 174.568 176.000 0.187 0.000 1.023 49 Q CA -0.775 55.125 55.803 0.162 0.000 0.829 49 Q CB 2.421 31.224 28.738 0.109 0.000 1.306 49 Q HN 0.863 nan 8.270 nan 0.000 0.449 50 I N 3.263 123.925 120.570 0.154 0.000 2.525 50 I HA 0.346 4.532 4.170 0.026 0.000 0.301 50 I C -0.798 175.400 176.117 0.134 0.000 0.992 50 I CA -0.745 60.641 61.300 0.143 0.000 1.162 50 I CB 1.517 39.597 38.000 0.133 0.000 1.332 50 I HN 0.709 nan 8.210 nan 0.000 0.458 51 N N 5.100 123.881 118.700 0.134 0.000 2.422 51 N HA 0.034 4.790 4.740 0.026 0.000 0.266 51 N C 0.149 175.761 175.510 0.171 0.000 1.007 51 N CA -0.431 52.699 53.050 0.133 0.000 0.941 51 N CB 1.290 39.849 38.487 0.121 0.000 1.115 51 N HN 0.685 nan 8.380 nan 0.000 0.492 52 D N 4.277 124.792 120.400 0.193 0.000 2.309 52 D HA -0.138 4.518 4.640 0.026 0.000 0.212 52 D C 1.521 178.042 176.300 0.369 0.000 0.968 52 D CA 0.965 55.109 54.000 0.240 0.000 0.882 52 D CB 0.171 41.074 40.800 0.171 0.000 0.918 52 D HN 0.584 nan 8.370 nan 0.000 0.503 53 I N 0.448 121.225 120.570 0.346 0.000 2.512 53 I HA -0.120 4.065 4.170 0.026 0.000 0.247 53 I C 2.503 178.817 176.117 0.328 0.000 1.094 53 I CA 1.420 62.939 61.300 0.364 0.000 1.427 53 I CB -0.219 37.915 38.000 0.223 0.000 1.149 53 I HN 0.116 nan 8.210 nan 0.000 0.438 54 T N -2.069 112.602 114.554 0.196 0.000 3.014 54 T HA 0.142 4.508 4.350 0.026 0.000 0.263 54 T C 1.697 176.364 174.700 -0.055 0.000 1.078 54 T CA 0.786 62.944 62.100 0.096 0.000 1.135 54 T CB 0.195 69.100 68.868 0.061 0.000 0.895 54 T HN 0.527 nan 8.240 nan 0.000 0.480 55 G N 1.352 110.096 108.800 -0.093 0.000 2.176 55 G HA2 -0.205 3.771 3.960 0.026 0.000 0.253 55 G HA3 -0.205 3.771 3.960 0.026 0.000 0.253 55 G C -0.308 174.464 174.900 -0.214 0.000 0.979 55 G CA 0.031 44.888 45.100 -0.406 0.000 0.641 55 G HN 0.603 nan 8.290 nan 0.000 0.530 56 D N 0.458 120.809 120.400 -0.081 0.000 2.458 56 D HA 0.365 5.021 4.640 0.026 0.000 0.243 56 D C 0.831 177.133 176.300 0.003 0.000 1.146 56 D CA 0.525 54.493 54.000 -0.053 0.000 0.877 56 D CB 0.678 41.507 40.800 0.049 0.000 1.176 56 D HN 0.375 nan 8.370 nan 0.000 0.461 57 I N 2.802 123.324 120.570 -0.080 0.000 2.362 57 I HA 0.159 4.345 4.170 0.026 0.000 0.289 57 I C -0.127 175.951 176.117 -0.066 0.000 0.994 57 I CA -0.612 60.696 61.300 0.013 0.000 1.158 57 I CB 0.930 38.940 38.000 0.018 0.000 1.315 57 I HN 0.214 nan 8.210 nan 0.000 0.451 58 H N 4.087 123.225 119.070 0.114 0.000 2.492 58 H HA 0.631 5.203 4.556 0.027 0.000 0.345 58 H C -0.073 175.361 175.328 0.177 0.000 1.136 58 H CA -0.523 55.596 56.048 0.118 0.000 1.202 58 H CB 1.730 31.533 29.762 0.067 0.000 1.524 58 H HN 0.674 nan 8.280 nan 0.000 0.506 59 A N 2.913 125.897 122.820 0.274 0.000 2.366 59 A HA 0.347 4.683 4.320 0.026 0.000 0.272 59 A C 0.834 178.437 177.584 0.032 0.000 1.135 59 A CA -0.402 51.696 52.037 0.101 0.000 0.804 59 A CB -0.475 18.578 19.000 0.089 0.000 1.064 59 A HN 0.923 nan 8.150 nan 0.000 0.499 60 I N -1.401 119.124 120.570 -0.074 0.000 4.050 60 I HA 0.473 4.659 4.170 0.026 0.000 0.327 60 I C 0.077 176.150 176.117 -0.073 0.000 1.473 60 I CA -0.149 61.127 61.300 -0.041 0.000 1.124 60 I CB -0.002 37.985 38.000 -0.022 0.000 1.129 60 I HN 0.361 nan 8.210 nan 0.000 0.428 61 K N 1.539 121.865 120.400 -0.122 0.000 2.502 61 K HA 0.511 4.846 4.320 0.026 0.000 0.257 61 K C -0.703 175.841 176.600 -0.094 0.000 0.938 61 K CA -1.045 55.176 56.287 -0.109 0.000 0.819 61 K CB 2.790 35.199 32.500 -0.153 0.000 1.333 61 K HN 0.005 nan 8.250 nan 0.000 0.434 62 R N 2.507 122.977 120.500 -0.050 0.000 2.538 62 R HA 0.093 4.448 4.340 0.026 0.000 0.282 62 R C -0.974 175.304 176.300 -0.038 0.000 1.009 62 R CA 0.484 56.566 56.100 -0.030 0.000 1.063 62 R CB -0.031 30.261 30.300 -0.013 0.000 0.945 62 R HN 0.435 nan 8.270 nan 0.000 0.414 63 L N 2.962 124.175 121.223 -0.017 0.000 2.344 63 L HA 0.407 4.763 4.340 0.026 0.000 0.272 63 L C -0.387 176.511 176.870 0.046 0.000 1.035 63 L CA -0.623 54.228 54.840 0.019 0.000 0.807 63 L CB 1.645 43.733 42.059 0.048 0.000 1.237 63 L HN 0.683 nan 8.230 nan 0.000 0.442 64 D N 1.001 121.449 120.400 0.080 0.000 2.386 64 D HA 0.163 4.819 4.640 0.026 0.000 0.247 64 D C 0.550 176.897 176.300 0.078 0.000 1.336 64 D CA -0.460 53.576 54.000 0.060 0.000 0.976 64 D CB 1.147 41.971 40.800 0.039 0.000 1.257 64 D HN 0.349 nan 8.370 nan 0.000 0.570 65 R N 2.135 122.679 120.500 0.074 0.000 2.152 65 R HA -0.098 4.258 4.340 0.026 0.000 0.232 65 R C 0.907 177.231 176.300 0.041 0.000 1.117 65 R CA 1.320 57.466 56.100 0.075 0.000 0.981 65 R CB 0.380 30.723 30.300 0.072 0.000 0.870 65 R HN 0.530 nan 8.270 nan 0.000 0.451 66 E N -0.397 119.820 120.200 0.028 0.000 2.158 66 E HA -0.173 4.193 4.350 0.026 0.000 0.191 66 E C 1.730 178.333 176.600 0.005 0.000 0.982 66 E CA 0.757 57.165 56.400 0.013 0.000 0.823 66 E CB 0.051 29.757 29.700 0.010 0.000 0.766 66 E HN 0.437 nan 8.360 nan 0.000 0.468 67 E N 1.178 121.385 120.200 0.012 0.000 2.028 67 E HA -0.069 4.297 4.350 0.026 0.000 0.190 67 E C 0.485 177.070 176.600 -0.025 0.000 0.984 67 E CA 0.802 57.203 56.400 0.002 0.000 0.800 67 E CB 0.434 30.146 29.700 0.019 0.000 0.758 67 E HN -0.147 nan 8.360 nan 0.000 0.448 68 K N -1.616 118.770 120.400 -0.024 0.000 2.565 68 K HA 0.370 4.706 4.320 0.026 0.000 0.251 68 K C -0.702 175.859 176.600 -0.066 0.000 0.956 68 K CA 0.108 56.318 56.287 -0.128 0.000 0.809 68 K CB 1.674 33.982 32.500 -0.321 0.000 1.267 68 K HN 0.038 nan 8.250 nan 0.000 0.438 69 A N 3.630 126.407 122.820 -0.071 0.000 2.063 69 A HA 0.185 4.521 4.320 0.026 0.000 0.211 69 A C -0.116 177.494 177.584 0.043 0.000 1.177 69 A CA 0.629 52.680 52.037 0.023 0.000 0.759 69 A CB 0.215 19.225 19.000 0.016 0.000 0.857 69 A HN 0.690 nan 8.150 nan 0.000 0.468 70 E N -1.233 118.919 120.200 -0.081 0.000 2.292 70 E HA 0.498 4.864 4.350 0.026 0.000 0.272 70 E C -2.053 174.437 176.600 -0.183 0.000 0.881 70 E CA -0.542 55.831 56.400 -0.045 0.000 0.754 70 E CB 1.745 31.410 29.700 -0.058 0.000 1.201 70 E HN 0.333 nan 8.360 nan 0.000 0.425 71 Y N 0.689 120.947 120.300 -0.070 0.000 2.328 71 Y HA 0.242 4.807 4.550 0.025 0.000 0.333 71 Y C 0.068 175.838 175.900 -0.216 0.000 0.958 71 Y CA -0.651 57.399 58.100 -0.084 0.000 1.167 71 Y CB 2.016 40.474 38.460 -0.003 0.000 1.151 71 Y HN 0.289 nan 8.280 nan 0.000 0.470 72 T N 5.798 120.303 114.554 -0.081 0.000 2.728 72 T HA 0.551 4.916 4.350 0.026 0.000 0.296 72 T C -0.263 174.299 174.700 -0.229 0.000 0.940 72 T CA -0.299 61.695 62.100 -0.177 0.000 1.013 72 T CB 0.028 68.826 68.868 -0.116 0.000 0.912 72 T HN 0.305 nan 8.240 nan 0.000 0.484 73 L N 2.479 123.405 121.223 -0.495 0.000 2.286 73 L HA 0.646 5.002 4.340 0.026 0.000 0.265 73 L C 0.444 177.105 176.870 -0.348 0.000 1.012 73 L CA -0.710 53.834 54.840 -0.493 0.000 0.818 73 L CB 2.096 43.686 42.059 -0.781 0.000 1.337 73 L HN 0.474 nan 8.230 nan 0.000 0.438 74 T N 0.819 115.332 114.554 -0.069 0.000 2.824 74 T HA 0.720 5.086 4.350 0.026 0.000 0.282 74 T C -0.556 174.298 174.700 0.256 0.000 0.993 74 T CA -0.564 61.596 62.100 0.100 0.000 0.967 74 T CB 1.609 70.512 68.868 0.058 0.000 0.960 74 T HN 0.636 nan 8.240 nan 0.000 0.441 75 A N 3.606 126.628 122.820 0.337 0.000 2.301 75 A HA 0.707 5.042 4.320 0.026 0.000 0.312 75 A C -0.188 177.480 177.584 0.140 0.000 1.182 75 A CA -0.552 51.637 52.037 0.253 0.000 0.826 75 A CB 0.664 19.758 19.000 0.156 0.000 1.134 75 A HN 0.787 nan 8.150 nan 0.000 0.501 76 Q N -0.166 119.702 119.800 0.113 0.000 2.397 76 Q HA 0.677 5.033 4.340 0.026 0.000 0.275 76 Q C -1.037 174.967 176.000 0.006 0.000 1.090 76 Q CA -0.780 55.051 55.803 0.047 0.000 0.809 76 Q CB 2.663 31.416 28.738 0.024 0.000 1.362 76 Q HN 0.960 nan 8.270 nan 0.000 0.431 77 A N 1.327 124.103 122.820 -0.073 0.000 2.359 77 A HA 0.758 5.094 4.320 0.026 0.000 0.303 77 A C -0.887 176.570 177.584 -0.212 0.000 1.066 77 A CA -0.545 51.361 52.037 -0.219 0.000 0.730 77 A CB 1.027 19.870 19.000 -0.262 0.000 1.211 77 A HN 0.486 nan 8.150 nan 0.000 0.439 78 V N -0.419 119.324 119.914 -0.285 0.000 3.102 78 V HA 0.762 4.898 4.120 0.026 0.000 0.312 78 V C -0.573 175.353 176.094 -0.280 0.000 1.135 78 V CA -0.931 61.230 62.300 -0.232 0.000 1.022 78 V CB 1.805 33.515 31.823 -0.188 0.000 1.056 78 V HN 0.813 nan 8.190 nan 0.000 0.436 79 D N 0.579 120.878 120.400 -0.168 0.000 2.348 79 D HA 0.297 4.953 4.640 0.026 0.000 0.253 79 D C 0.635 176.883 176.300 -0.087 0.000 1.161 79 D CA 0.067 54.008 54.000 -0.098 0.000 0.876 79 D CB 0.717 41.498 40.800 -0.032 0.000 1.160 79 D HN 0.462 nan 8.370 nan 0.000 0.459 80 F N 1.703 121.624 119.950 -0.047 0.000 2.192 80 F HA -0.148 4.395 4.527 0.027 0.000 0.301 80 F C 2.280 178.068 175.800 -0.019 0.000 1.079 80 F CA 1.332 59.314 58.000 -0.030 0.000 1.303 80 F CB 0.066 39.051 39.000 -0.024 0.000 1.024 80 F HN 0.570 nan 8.300 nan 0.000 0.494 81 E N -0.490 119.806 120.200 0.159 0.000 2.060 81 E HA -0.145 4.221 4.350 0.026 0.000 0.189 81 E C 2.027 178.656 176.600 0.048 0.000 0.974 81 E CA 1.563 58.018 56.400 0.091 0.000 0.808 81 E CB 0.004 29.743 29.700 0.065 0.000 0.768 81 E HN 0.362 nan 8.360 nan 0.000 0.453 82 T N -1.947 112.622 114.554 0.025 0.000 3.040 82 T HA 0.061 4.427 4.350 0.026 0.000 0.250 82 T C 0.940 175.635 174.700 -0.009 0.000 1.058 82 T CA 0.381 62.485 62.100 0.007 0.000 0.988 82 T CB 0.168 69.036 68.868 0.001 0.000 0.993 82 T HN 0.141 nan 8.240 nan 0.000 0.519 83 N N 1.000 119.685 118.700 -0.024 0.000 2.732 83 N HA -0.178 4.577 4.740 0.026 0.000 0.250 83 N C 0.045 175.525 175.510 -0.051 0.000 1.097 83 N CA 1.463 54.482 53.050 -0.051 0.000 0.812 83 N CB -1.804 36.662 38.487 -0.035 0.000 1.148 83 N HN 1.011 nan 8.380 nan 0.000 0.572 84 K N 0.610 120.984 120.400 -0.042 0.000 2.350 84 K HA 0.411 4.747 4.320 0.026 0.000 0.279 84 K C -2.329 174.237 176.600 -0.056 0.000 1.027 84 K CA -0.706 55.557 56.287 -0.039 0.000 0.969 84 K CB -0.290 32.194 32.500 -0.027 0.000 0.954 84 K HN 0.150 nan 8.250 nan 0.000 0.474 85 P HA 0.136 nan 4.420 nan 0.000 0.268 85 P C 0.005 177.269 177.300 -0.060 0.000 1.204 85 P CA -0.116 62.950 63.100 -0.057 0.000 0.768 85 P CB 0.524 32.202 31.700 -0.037 0.000 0.842 86 L N 0.659 121.833 121.223 -0.081 0.000 2.638 86 L HA 0.258 4.614 4.340 0.026 0.000 0.232 86 L C 0.829 177.660 176.870 -0.064 0.000 1.099 86 L CA 0.458 55.251 54.840 -0.079 0.000 0.883 86 L CB 0.149 42.141 42.059 -0.113 0.000 1.136 86 L HN 0.337 nan 8.230 nan 0.000 0.492 87 E N 0.168 120.335 120.200 -0.055 0.000 2.408 87 E HA 0.419 4.785 4.350 0.026 0.000 0.275 87 E C -2.540 174.052 176.600 -0.015 0.000 0.935 87 E CA -1.825 54.556 56.400 -0.031 0.000 0.775 87 E CB 1.892 31.576 29.700 -0.026 0.000 1.277 87 E HN -0.239 nan 8.360 nan 0.000 0.455 88 P HA 0.307 nan 4.420 nan 0.000 0.275 88 P C -2.588 174.725 177.300 0.022 0.000 1.227 88 P CA -1.418 61.688 63.100 0.009 0.000 0.781 88 P CB -0.384 31.325 31.700 0.016 0.000 0.906 89 P HA 0.122 nan 4.420 nan 0.000 0.264 89 P C -0.544 176.790 177.300 0.057 0.000 1.193 89 P CA 0.666 63.791 63.100 0.041 0.000 0.763 89 P CB 0.309 32.028 31.700 0.032 0.000 0.810 90 S N 1.899 117.652 115.700 0.089 0.000 2.614 90 S HA 0.229 4.715 4.470 0.026 0.000 0.288 90 S C -0.641 174.061 174.600 0.169 0.000 1.137 90 S CA -0.838 57.426 58.200 0.107 0.000 0.992 90 S CB 1.284 64.542 63.200 0.096 0.000 1.026 90 S HN 0.367 nan 8.310 nan 0.000 0.486 91 E N 2.137 122.413 120.200 0.127 0.000 2.373 91 E HA 0.455 4.821 4.350 0.026 0.000 0.267 91 E C -0.723 176.004 176.600 0.211 0.000 1.032 91 E CA -0.023 56.442 56.400 0.108 0.000 0.889 91 E CB 0.653 30.371 29.700 0.030 0.000 0.984 91 E HN 0.563 nan 8.360 nan 0.000 0.425 92 F N -0.204 119.738 119.950 -0.013 0.000 2.643 92 F HA 0.655 5.198 4.527 0.026 0.000 0.314 92 F C -1.287 174.478 175.800 -0.058 0.000 1.096 92 F CA -1.212 56.770 58.000 -0.029 0.000 0.953 92 F CB 1.029 40.011 39.000 -0.031 0.000 1.345 92 F HN 0.168 nan 8.300 nan 0.000 0.468 93 I N 2.914 123.447 120.570 -0.061 0.000 2.465 93 I HA 0.415 4.601 4.170 0.026 0.000 0.291 93 I C -0.861 175.145 176.117 -0.185 0.000 1.014 93 I CA -0.781 60.402 61.300 -0.194 0.000 1.093 93 I CB 2.102 40.029 38.000 -0.123 0.000 1.267 93 I HN 0.520 nan 8.210 nan 0.000 0.431 94 I N 6.447 126.864 120.570 -0.255 0.000 2.304 94 I HA 0.292 4.478 4.170 0.026 0.000 0.291 94 I C -0.154 175.895 176.117 -0.113 0.000 1.018 94 I CA -0.551 60.595 61.300 -0.256 0.000 1.260 94 I CB 0.721 38.391 38.000 -0.551 0.000 1.390 94 I HN 0.420 nan 8.210 nan 0.000 0.475 95 K N 5.870 126.143 120.400 -0.212 0.000 2.235 95 K HA 0.546 4.882 4.320 0.026 0.000 0.266 95 K C -0.899 175.775 176.600 0.122 0.000 0.980 95 K CA -0.753 55.482 56.287 -0.087 0.000 0.849 95 K CB 2.513 34.830 32.500 -0.305 0.000 1.098 95 K HN 0.295 nan 8.250 nan 0.000 0.445 96 V N 3.707 123.743 119.914 0.203 0.000 2.465 96 V HA 0.059 4.195 4.120 0.026 0.000 0.279 96 V C 0.868 177.086 176.094 0.206 0.000 1.045 96 V CA -0.611 61.825 62.300 0.228 0.000 0.938 96 V CB 1.068 33.042 31.823 0.252 0.000 0.986 96 V HN 0.827 nan 8.190 nan 0.000 0.467 97 Q N 2.805 122.725 119.800 0.199 0.000 2.660 97 Q HA -0.149 4.206 4.340 0.026 0.000 0.328 97 Q C 0.206 176.258 176.000 0.086 0.000 1.401 97 Q CA 0.681 56.566 55.803 0.137 0.000 1.064 97 Q CB 0.210 28.999 28.738 0.085 0.000 1.331 97 Q HN 0.855 nan 8.270 nan 0.000 0.494 98 D N 0.000 120.427 120.400 0.044 0.000 6.856 98 D HA 0.000 4.656 4.640 0.026 0.000 0.175 98 D CA 0.000 54.013 54.000 0.022 0.000 0.868 98 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683