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 2zjp_1_O DATA FIRST_RESID 5 DATA SEQUENCE IQTGGKQYRV SEGDVIRVES LQGEAGDKVE LKALFVGGEQ TVFGEDAGKY DATA SEQUENCE TVQAEVVEHG RGKKIYIRKY KSGVQYRRRT GHRQNFTAIK ILGI 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.130 176.117 0.022 0.000 1.063 5 I CA 0.000 61.312 61.300 0.019 0.000 1.566 5 I CB 0.000 38.014 38.000 0.024 0.000 1.214 6 Q N 1.521 121.336 119.800 0.025 0.000 2.246 6 Q HA 0.419 4.759 4.340 0.000 0.000 0.202 6 Q C -1.094 174.923 176.000 0.029 0.000 0.883 6 Q CA 0.431 56.249 55.803 0.026 0.000 0.952 6 Q CB 0.900 29.653 28.738 0.025 0.000 1.078 6 Q HN 0.664 nan 8.270 nan 0.000 0.493 7 T N 0.009 114.581 114.554 0.030 0.000 0.568 7 T HA 0.177 4.527 4.350 0.000 0.000 0.773 7 T C -0.226 174.493 174.700 0.033 0.000 0.993 7 T CA -0.173 61.947 62.100 0.033 0.000 4.068 7 T CB -0.540 68.350 68.868 0.037 0.000 2.300 7 T HN 0.761 nan 8.240 nan 0.000 0.398 8 G N 1.508 110.328 108.800 0.033 0.000 3.129 8 G HA2 0.340 4.300 3.960 0.000 0.000 0.385 8 G HA3 0.340 4.300 3.960 0.000 0.000 0.385 8 G C 0.749 175.668 174.900 0.032 0.000 1.046 8 G CA 0.365 45.485 45.100 0.033 0.000 0.933 8 G HN 1.702 nan 8.290 nan 0.000 0.424 9 G N 1.708 110.524 108.800 0.027 0.000 2.199 9 G HA2 0.605 4.565 3.960 0.000 0.000 0.207 9 G HA3 0.605 4.565 3.960 0.000 0.000 0.207 9 G C 0.613 175.537 174.900 0.040 0.000 1.564 9 G CA 2.041 47.157 45.100 0.026 0.000 1.023 9 G HN 2.229 nan 8.290 nan 0.000 0.445 10 K N -4.568 115.860 120.400 0.047 0.000 6.143 10 K HA 0.025 4.345 4.320 0.000 0.000 0.820 10 K C -0.418 176.242 176.600 0.100 0.000 0.883 10 K CA -0.241 56.094 56.287 0.079 0.000 1.096 10 K CB -0.768 31.783 32.500 0.086 0.000 2.119 10 K HN 0.585 nan 8.250 nan 0.000 1.075 11 Q N -1.492 118.402 119.800 0.157 0.000 0.649 11 Q HA -0.265 4.075 4.340 0.000 0.000 0.360 11 Q C -0.658 175.502 176.000 0.267 0.000 1.072 11 Q CA 1.642 57.565 55.803 0.199 0.000 0.348 11 Q CB -1.449 27.361 28.738 0.120 0.000 5.452 11 Q HN 0.585 nan 8.270 nan 0.000 0.368 12 Y N 0.445 120.811 120.300 0.111 0.000 2.436 12 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 12 Y C 1.218 177.135 175.900 0.027 0.000 1.318 12 Y CA 0.274 58.423 58.100 0.081 0.000 1.493 12 Y CB 0.945 39.461 38.460 0.094 0.000 1.547 12 Y HN 0.664 nan 8.280 nan 0.000 0.549 13 R N -1.365 118.661 120.500 -0.791 0.000 4.258 13 R HA 0.258 4.598 4.340 0.000 0.000 0.254 13 R C -1.557 174.326 176.300 -0.695 0.000 0.897 13 R CA 0.265 56.062 56.100 -0.505 0.000 0.690 13 R CB -0.483 29.656 30.300 -0.268 0.000 1.937 13 R HN 0.416 nan 8.270 nan 0.000 0.396 14 V N -0.259 119.435 119.914 -0.367 0.000 3.363 14 V HA 0.280 4.400 4.120 0.000 0.000 0.270 14 V C -0.598 175.395 176.094 -0.167 0.000 1.667 14 V CA 0.519 62.664 62.300 -0.258 0.000 1.034 14 V CB 1.248 32.986 31.823 -0.143 0.000 0.857 14 V HN 0.709 nan 8.190 nan 0.000 0.410 15 S N 1.138 116.746 115.700 -0.153 0.000 4.170 15 S HA -0.070 4.400 4.470 0.000 0.000 0.454 15 S C -0.301 174.255 174.600 -0.075 0.000 0.808 15 S CA -0.045 58.094 58.200 -0.101 0.000 1.066 15 S CB -0.776 62.376 63.200 -0.080 0.000 0.678 15 S HN 0.720 nan 8.310 nan 0.000 0.636 16 E N 0.366 120.522 120.200 -0.074 0.000 2.267 16 E HA 0.623 4.973 4.350 0.000 0.000 0.258 16 E C 0.859 177.430 176.600 -0.048 0.000 1.074 16 E CA -0.933 55.433 56.400 -0.056 0.000 0.915 16 E CB 0.796 30.462 29.700 -0.056 0.000 1.186 16 E HN 0.395 nan 8.360 nan 0.000 0.439 17 G N 1.687 110.463 108.800 -0.041 0.000 4.373 17 G HA2 0.168 4.128 3.960 0.000 0.000 0.337 17 G HA3 0.168 4.128 3.960 0.000 0.000 0.337 17 G C -0.385 174.491 174.900 -0.041 0.000 1.442 17 G CA -0.485 44.594 45.100 -0.035 0.000 1.150 17 G HN 0.496 nan 8.290 nan 0.000 0.517 18 D N -0.014 120.357 120.400 -0.047 0.000 2.228 18 D HA 0.362 5.002 4.640 0.000 0.000 0.259 18 D C 0.112 176.364 176.300 -0.080 0.000 1.249 18 D CA -0.321 53.640 54.000 -0.064 0.000 0.997 18 D CB 0.659 41.425 40.800 -0.057 0.000 1.151 18 D HN 0.105 nan 8.370 nan 0.000 0.536 19 V N -0.357 119.483 119.914 -0.122 0.000 2.841 19 V HA 0.553 4.673 4.120 0.000 0.000 0.310 19 V C -0.291 175.732 176.094 -0.119 0.000 1.090 19 V CA -0.709 61.485 62.300 -0.177 0.000 0.930 19 V CB 1.304 32.832 31.823 -0.492 0.000 1.014 19 V HN 0.769 nan 8.190 nan 0.000 0.425 20 I N 2.152 122.709 120.570 -0.021 0.000 3.354 20 I HA 0.758 4.928 4.170 0.000 0.000 0.316 20 I C -0.208 175.979 176.117 0.117 0.000 1.182 20 I CA -0.966 60.351 61.300 0.028 0.000 0.942 20 I CB 1.717 39.737 38.000 0.034 0.000 1.299 20 I HN 0.514 nan 8.210 nan 0.000 0.473 21 R N 1.624 122.186 120.500 0.102 0.000 2.905 21 R HA 0.274 4.614 4.340 0.000 0.000 0.273 21 R C -0.188 176.200 176.300 0.147 0.000 1.033 21 R CA -0.139 56.037 56.100 0.126 0.000 1.182 21 R CB -0.670 29.680 30.300 0.084 0.000 1.097 21 R HN 0.706 nan 8.270 nan 0.000 0.504 22 V N -0.511 119.481 119.914 0.130 0.000 2.529 22 V HA 0.061 4.181 4.120 0.000 0.000 0.292 22 V C 0.764 176.911 176.094 0.090 0.000 1.028 22 V CA -0.034 62.335 62.300 0.116 0.000 1.074 22 V CB 0.596 32.443 31.823 0.040 0.000 0.958 22 V HN 0.576 nan 8.190 nan 0.000 0.481 23 E N 2.941 123.216 120.200 0.124 0.000 2.437 23 E HA 0.123 4.473 4.350 0.000 0.000 0.189 23 E C 1.338 177.979 176.600 0.068 0.000 1.054 23 E CA 0.715 57.172 56.400 0.095 0.000 0.874 23 E CB 0.390 30.155 29.700 0.109 0.000 1.011 23 E HN 1.159 nan 8.360 nan 0.000 0.474 24 S N -0.053 115.663 115.700 0.027 0.000 4.158 24 S HA -0.285 4.185 4.470 0.000 0.000 0.385 24 S C 0.368 174.970 174.600 0.003 0.000 1.865 24 S CA 1.055 59.248 58.200 -0.010 0.000 4.249 24 S CB -1.623 61.580 63.200 0.006 0.000 0.204 24 S HN 0.366 nan 8.310 nan 0.000 0.454 25 L N 3.042 124.291 121.223 0.043 0.000 2.806 25 L HA -0.007 4.333 4.340 0.000 0.000 0.282 25 L C 1.114 178.067 176.870 0.139 0.000 1.166 25 L CA 0.882 55.760 54.840 0.063 0.000 0.969 25 L CB -0.409 41.686 42.059 0.059 0.000 1.304 25 L HN 0.593 nan 8.230 nan 0.000 0.474 26 Q N 2.892 122.765 119.800 0.122 0.000 2.582 26 Q HA 0.424 4.764 4.340 0.000 0.000 0.173 26 Q C 1.189 177.332 176.000 0.239 0.000 1.068 26 Q CA 0.275 56.253 55.803 0.290 0.000 0.917 26 Q CB 0.773 29.532 28.738 0.035 0.000 2.945 26 Q HN 0.697 nan 8.270 nan 0.000 0.448 27 G N 0.151 109.068 108.800 0.195 0.000 2.602 27 G HA2 -0.351 3.609 3.960 0.000 0.000 0.310 27 G HA3 -0.351 3.609 3.960 0.000 0.000 0.310 27 G C -0.576 174.350 174.900 0.043 0.000 1.183 27 G CA 0.916 46.070 45.100 0.091 0.000 0.979 27 G HN 0.696 nan 8.290 nan 0.000 0.545 28 E N -2.243 117.969 120.200 0.019 0.000 2.221 28 E HA 0.667 5.017 4.350 0.000 0.000 0.242 28 E C 0.779 177.376 176.600 -0.005 0.000 1.218 28 E CA 0.345 56.734 56.400 -0.017 0.000 0.912 28 E CB -0.324 29.363 29.700 -0.022 0.000 1.771 28 E HN 2.110 nan 8.360 nan 0.000 0.490 29 A N 0.066 122.879 122.820 -0.013 0.000 2.596 29 A HA -0.216 4.104 4.320 0.000 0.000 0.323 29 A C 1.200 178.784 177.584 0.000 0.000 1.500 29 A CA 1.590 53.623 52.037 -0.007 0.000 1.118 29 A CB -2.199 16.798 19.000 -0.005 0.000 0.852 29 A HN 0.881 nan 8.150 nan 0.000 0.476 30 G N 0.667 109.471 108.800 0.007 0.000 2.991 30 G HA2 0.339 4.299 3.960 0.000 0.000 0.262 30 G HA3 0.339 4.299 3.960 0.000 0.000 0.262 30 G C -0.056 174.851 174.900 0.012 0.000 0.765 30 G CA 0.235 45.345 45.100 0.016 0.000 2.051 30 G HN 0.633 nan 8.290 nan 0.000 0.602 31 D N 1.559 121.962 120.400 0.005 0.000 6.826 31 D HA -0.090 4.550 4.640 0.000 0.000 0.196 31 D C 0.621 176.924 176.300 0.006 0.000 1.416 31 D CA 1.063 55.065 54.000 0.002 0.000 0.858 31 D CB 0.526 41.327 40.800 0.000 0.000 1.523 31 D HN 0.215 nan 8.370 nan 0.000 0.885 32 K N 1.089 121.493 120.400 0.007 0.000 2.144 32 K HA 0.410 4.730 4.320 0.000 0.000 0.270 32 K C 0.313 176.918 176.600 0.008 0.000 1.005 32 K CA -0.738 55.556 56.287 0.012 0.000 0.932 32 K CB 2.044 34.553 32.500 0.015 0.000 1.021 32 K HN 0.254 nan 8.250 nan 0.000 0.462 33 V N -0.641 119.280 119.914 0.012 0.000 2.569 33 V HA 0.477 4.597 4.120 0.000 0.000 0.301 33 V C -0.541 175.564 176.094 0.018 0.000 1.044 33 V CA -0.885 61.421 62.300 0.011 0.000 0.874 33 V CB 2.039 33.867 31.823 0.008 0.000 1.002 33 V HN 0.496 nan 8.190 nan 0.000 0.424 34 E N 2.828 123.040 120.200 0.020 0.000 2.202 34 E HA 0.466 4.816 4.350 0.000 0.000 0.272 34 E C 0.578 177.203 176.600 0.041 0.000 0.951 34 E CA -0.694 55.724 56.400 0.031 0.000 0.813 34 E CB 2.770 32.490 29.700 0.033 0.000 1.151 34 E HN 0.858 nan 8.360 nan 0.000 0.398 35 L N 1.793 123.047 121.223 0.052 0.000 1.924 35 L HA -0.153 4.187 4.340 0.000 0.000 0.222 35 L C 0.042 176.971 176.870 0.099 0.000 1.081 35 L CA 1.850 56.731 54.840 0.070 0.000 0.780 35 L CB 0.113 42.216 42.059 0.072 0.000 0.891 35 L HN 0.576 nan 8.230 nan 0.000 0.434 36 K N -4.889 115.582 120.400 0.119 0.000 8.140 36 K HA 0.080 4.400 4.320 0.000 0.000 0.969 36 K C -0.650 176.059 176.600 0.182 0.000 1.076 36 K CA 0.096 56.489 56.287 0.178 0.000 0.862 36 K CB -0.489 32.165 32.500 0.258 0.000 1.341 36 K HN 0.256 nan 8.250 nan 0.000 0.589 37 A N 0.828 123.765 122.820 0.195 0.000 1.878 37 A HA 0.467 4.787 4.320 0.000 0.000 0.201 37 A C -0.554 177.085 177.584 0.091 0.000 1.684 37 A CA 0.244 52.360 52.037 0.131 0.000 1.113 37 A CB 0.753 19.809 19.000 0.093 0.000 1.131 37 A HN 0.326 nan 8.150 nan 0.000 0.472 38 L N -1.066 120.227 121.223 0.116 0.000 2.765 38 L HA 0.731 5.071 4.340 0.000 0.000 0.263 38 L C -1.921 175.004 176.870 0.093 0.000 1.068 38 L CA -0.560 54.218 54.840 -0.102 0.000 0.903 38 L CB 1.739 43.731 42.059 -0.112 0.000 1.512 38 L HN 0.869 nan 8.230 nan 0.000 0.404 39 F N -0.327 119.548 119.950 -0.125 0.000 3.198 39 F HA 0.458 4.985 4.527 0.000 0.000 0.333 39 F C -1.306 174.275 175.800 -0.365 0.000 1.072 39 F CA -0.666 57.265 58.000 -0.115 0.000 0.846 39 F CB 0.400 39.404 39.000 0.006 0.000 1.557 39 F HN 0.230 nan 8.300 nan 0.000 0.446 40 V N -0.817 118.872 119.914 -0.376 0.000 2.464 40 V HA 0.694 4.814 4.120 0.000 0.000 0.255 40 V C 0.178 175.752 176.094 -0.867 0.000 0.946 40 V CA -0.034 61.927 62.300 -0.565 0.000 0.988 40 V CB 0.400 31.941 31.823 -0.470 0.000 1.210 40 V HN 1.561 nan 8.190 nan 0.000 0.523 41 G N 1.168 109.718 108.800 -0.416 0.000 2.789 41 G HA2 0.495 4.455 3.960 0.000 0.000 0.281 41 G HA3 0.495 4.455 3.960 0.000 0.000 0.281 41 G C 1.164 175.975 174.900 -0.149 0.000 0.708 41 G CA 0.549 45.477 45.100 -0.287 0.000 2.067 41 G HN 2.114 nan 8.290 nan 0.000 0.554 42 G N 1.072 109.771 108.800 -0.169 0.000 2.145 42 G HA2 -0.165 3.796 3.960 0.000 0.000 0.176 42 G HA3 -0.165 3.796 3.960 0.000 0.000 0.176 42 G C 0.340 175.180 174.900 -0.099 0.000 1.013 42 G CA 0.158 45.215 45.100 -0.070 0.000 0.689 42 G HN 0.909 nan 8.290 nan 0.000 0.506 43 E N -1.897 118.197 120.200 -0.175 0.000 4.129 43 E HA -0.196 4.155 4.350 0.000 0.000 0.354 43 E C 0.567 177.060 176.600 -0.180 0.000 0.673 43 E CA 1.112 57.415 56.400 -0.162 0.000 1.347 43 E CB -0.982 28.663 29.700 -0.091 0.000 1.722 43 E HN 0.764 nan 8.360 nan 0.000 0.410 44 Q N 1.854 121.541 119.800 -0.188 0.000 2.381 44 Q HA 0.089 4.429 4.340 0.000 0.000 0.243 44 Q C 0.088 175.898 176.000 -0.316 0.000 1.154 44 Q CA 0.477 56.168 55.803 -0.188 0.000 0.899 44 Q CB 0.236 28.900 28.738 -0.124 0.000 1.396 44 Q HN 0.167 nan 8.270 nan 0.000 0.485 45 T N -0.953 113.389 114.554 -0.353 0.000 2.784 45 T HA 0.286 4.637 4.350 0.000 0.000 0.291 45 T C 0.044 174.280 174.700 -0.773 0.000 0.942 45 T CA -0.638 61.130 62.100 -0.554 0.000 1.161 45 T CB 0.389 68.958 68.868 -0.498 0.000 0.885 45 T HN 0.176 nan 8.240 nan 0.000 0.534 46 V N 5.353 124.639 119.914 -1.047 0.000 2.447 46 V HA 0.400 4.520 4.120 0.000 0.000 0.292 46 V C -0.114 175.444 176.094 -0.893 0.000 1.021 46 V CA -1.110 60.593 62.300 -0.995 0.000 0.850 46 V CB 0.281 31.442 31.823 -1.102 0.000 1.005 46 V HN 0.813 nan 8.190 nan 0.000 0.426 47 F N 2.072 121.829 119.950 -0.321 0.000 2.313 47 F HA 0.556 5.083 4.527 0.000 0.000 0.288 47 F C 1.628 177.352 175.800 -0.126 0.000 1.274 47 F CA 0.171 58.056 58.000 -0.192 0.000 1.241 47 F CB -0.329 38.601 39.000 -0.116 0.000 1.409 47 F HN 0.559 nan 8.300 nan 0.000 0.511 48 G N -0.952 107.951 108.800 0.171 0.000 2.732 48 G HA2 0.229 4.189 3.960 0.000 0.000 0.244 48 G HA3 0.229 4.189 3.960 0.000 0.000 0.244 48 G C 0.391 175.362 174.900 0.118 0.000 1.226 48 G CA 0.321 45.491 45.100 0.115 0.000 0.860 48 G HN 0.789 nan 8.290 nan 0.000 0.583 49 E N -0.892 119.374 120.200 0.110 0.000 4.538 49 E HA -0.416 3.934 4.350 0.000 0.000 0.191 49 E C 1.399 178.079 176.600 0.134 0.000 1.340 49 E CA 2.250 58.713 56.400 0.105 0.000 2.244 49 E CB -0.957 28.785 29.700 0.070 0.000 1.902 49 E HN 0.631 nan 8.360 nan 0.000 0.316 50 D N -0.305 120.175 120.400 0.134 0.000 2.384 50 D HA 0.002 4.642 4.640 0.000 0.000 0.222 50 D C 1.381 177.829 176.300 0.247 0.000 0.976 50 D CA 1.186 55.284 54.000 0.163 0.000 0.915 50 D CB 0.070 40.959 40.800 0.149 0.000 0.896 50 D HN 0.392 nan 8.370 nan 0.000 0.523 51 A N -0.953 122.016 122.820 0.249 0.000 2.140 51 A HA 0.334 4.654 4.320 0.000 0.000 0.209 51 A C 2.198 180.060 177.584 0.464 0.000 1.181 51 A CA 0.573 52.865 52.037 0.426 0.000 0.824 51 A CB -0.384 18.769 19.000 0.255 0.000 0.879 51 A HN 0.259 nan 8.150 nan 0.000 0.480 52 G N 1.026 109.990 108.800 0.274 0.000 2.475 52 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 52 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 52 G C 1.512 176.523 174.900 0.185 0.000 1.125 52 G CA 1.231 46.449 45.100 0.197 0.000 0.755 52 G HN 0.598 nan 8.290 nan 0.000 0.565 53 K N -0.690 119.841 120.400 0.218 0.000 2.077 53 K HA -0.155 4.165 4.320 0.000 0.000 0.213 53 K C 0.495 177.073 176.600 -0.036 0.000 1.051 53 K CA 1.013 57.356 56.287 0.093 0.000 0.929 53 K CB -0.280 32.309 32.500 0.148 0.000 0.715 53 K HN 0.426 nan 8.250 nan 0.000 0.451 54 Y N 0.503 120.853 120.300 0.084 0.000 2.392 54 Y HA 0.218 4.768 4.550 0.000 0.000 0.323 54 Y C 0.927 176.794 175.900 -0.054 0.000 1.291 54 Y CA -0.555 57.513 58.100 -0.053 0.000 1.345 54 Y CB 1.393 39.673 38.460 -0.301 0.000 1.320 54 Y HN 0.047 nan 8.280 nan 0.000 0.518 55 T N -2.080 112.496 114.554 0.037 0.000 2.762 55 T HA 0.729 5.079 4.350 0.000 0.000 0.301 55 T C -1.333 173.356 174.700 -0.019 0.000 1.299 55 T CA -0.953 61.157 62.100 0.017 0.000 1.005 55 T CB 0.985 69.859 68.868 0.011 0.000 1.377 55 T HN 0.743 nan 8.240 nan 0.000 0.504 56 V N -0.900 119.009 119.914 -0.008 0.000 2.656 56 V HA 0.755 4.875 4.120 0.000 0.000 0.307 56 V C -1.122 174.963 176.094 -0.014 0.000 1.051 56 V CA -1.012 61.276 62.300 -0.021 0.000 0.893 56 V CB 1.420 33.232 31.823 -0.018 0.000 0.999 56 V HN 1.027 nan 8.190 nan 0.000 0.426 57 Q N 2.954 122.741 119.800 -0.021 0.000 2.348 57 Q HA 0.829 5.169 4.340 0.000 0.000 0.265 57 Q C -0.432 175.556 176.000 -0.021 0.000 0.998 57 Q CA -0.414 55.380 55.803 -0.016 0.000 0.831 57 Q CB 2.160 30.887 28.738 -0.017 0.000 1.251 57 Q HN 1.182 nan 8.270 nan 0.000 0.456 58 A N 3.065 125.876 122.820 -0.014 0.000 2.381 58 A HA 0.446 4.766 4.320 0.000 0.000 0.299 58 A C -0.919 176.658 177.584 -0.011 0.000 1.049 58 A CA -0.753 51.274 52.037 -0.017 0.000 0.715 58 A CB 1.103 20.093 19.000 -0.016 0.000 1.222 58 A HN 0.692 nan 8.150 nan 0.000 0.428 59 E N 1.623 121.813 120.200 -0.016 0.000 2.200 59 E HA 0.370 4.720 4.350 0.000 0.000 0.283 59 E C -0.342 176.244 176.600 -0.023 0.000 1.015 59 E CA -0.730 55.660 56.400 -0.015 0.000 0.819 59 E CB 1.797 31.487 29.700 -0.016 0.000 1.081 59 E HN 0.467 nan 8.360 nan 0.000 0.397 60 V N 3.806 123.705 119.914 -0.025 0.000 2.752 60 V HA -0.143 3.977 4.120 0.000 0.000 0.306 60 V C 1.157 177.203 176.094 -0.080 0.000 1.099 60 V CA 0.607 62.871 62.300 -0.060 0.000 1.240 60 V CB 0.677 32.451 31.823 -0.082 0.000 0.887 60 V HN 0.633 nan 8.190 nan 0.000 0.499 61 V N 3.100 122.961 119.914 -0.089 0.000 2.922 61 V HA 0.248 4.368 4.120 0.000 0.000 0.242 61 V C 0.578 176.610 176.094 -0.103 0.000 1.094 61 V CA 1.194 63.453 62.300 -0.069 0.000 1.106 61 V CB 0.177 31.981 31.823 -0.030 0.000 0.799 61 V HN 1.031 nan 8.190 nan 0.000 0.474 62 E N -1.267 118.830 120.200 -0.171 0.000 2.405 62 E HA 0.174 4.524 4.350 0.000 0.000 0.283 62 E C -1.697 174.731 176.600 -0.286 0.000 1.140 62 E CA -0.687 55.588 56.400 -0.208 0.000 0.904 62 E CB 0.930 30.594 29.700 -0.060 0.000 1.209 62 E HN 0.348 nan 8.360 nan 0.000 0.428 63 H N 0.882 119.918 119.070 -0.057 0.000 2.489 63 H HA 0.562 5.118 4.556 0.000 0.000 0.322 63 H C 0.152 175.255 175.328 -0.375 0.000 1.091 63 H CA 0.289 56.240 56.048 -0.162 0.000 1.291 63 H CB 1.741 31.431 29.762 -0.119 0.000 1.436 63 H HN 0.613 nan 8.280 nan 0.000 0.480 64 G N 1.099 109.442 108.800 -0.762 0.000 3.108 64 G HA2 0.552 4.512 3.960 0.000 0.000 0.268 64 G HA3 0.552 4.512 3.960 0.000 0.000 0.268 64 G C -0.939 173.403 174.900 -0.931 0.000 1.361 64 G CA -0.862 43.486 45.100 -1.253 0.000 1.047 64 G HN 0.509 nan 8.290 nan 0.000 0.540 65 R N -0.275 119.852 120.500 -0.621 0.000 2.512 65 R HA 0.478 4.818 4.340 0.000 0.000 0.291 65 R C 0.435 176.726 176.300 -0.015 0.000 1.097 65 R CA -0.392 55.573 56.100 -0.225 0.000 0.940 65 R CB 0.987 31.197 30.300 -0.151 0.000 1.198 65 R HN 0.934 nan 8.270 nan 0.000 0.429 66 G N 2.380 111.243 108.800 0.105 0.000 2.902 66 G HA2 -0.151 3.809 3.960 0.000 0.000 0.240 66 G HA3 -0.151 3.809 3.960 0.000 0.000 0.240 66 G C -0.423 174.511 174.900 0.056 0.000 1.244 66 G CA -0.241 44.947 45.100 0.148 0.000 0.862 66 G HN 0.522 nan 8.290 nan 0.000 0.603 67 K N 0.142 120.575 120.400 0.055 0.000 2.294 67 K HA 0.169 4.489 4.320 0.000 0.000 0.288 67 K C 0.554 177.156 176.600 0.003 0.000 1.072 67 K CA -0.421 55.887 56.287 0.035 0.000 0.960 67 K CB 0.335 32.860 32.500 0.040 0.000 1.043 67 K HN 0.370 nan 8.250 nan 0.000 0.455 68 K N 4.654 125.051 120.400 -0.006 0.000 2.477 68 K HA -0.049 4.272 4.320 0.000 0.000 0.275 68 K C -0.668 175.976 176.600 0.074 0.000 1.054 68 K CA 0.875 57.147 56.287 -0.026 0.000 1.135 68 K CB -0.172 32.327 32.500 -0.001 0.000 0.854 68 K HN 0.653 nan 8.250 nan 0.000 0.484 69 I N 3.685 124.284 120.570 0.047 0.000 3.237 69 I HA 0.342 4.512 4.170 0.000 0.000 0.308 69 I C -0.849 175.424 176.117 0.260 0.000 1.093 69 I CA -1.410 60.014 61.300 0.207 0.000 1.001 69 I CB 1.331 39.421 38.000 0.151 0.000 1.245 69 I HN 0.484 nan 8.210 nan 0.000 0.485 70 Y N 2.708 123.044 120.300 0.060 0.000 2.402 70 Y HA 0.429 4.979 4.550 0.000 0.000 0.325 70 Y C -0.173 175.761 175.900 0.057 0.000 1.009 70 Y CA -0.796 57.338 58.100 0.056 0.000 1.278 70 Y CB 0.970 39.447 38.460 0.028 0.000 1.105 70 Y HN 0.202 nan 8.280 nan 0.000 0.476 71 I N 4.411 125.071 120.570 0.151 0.000 2.671 71 I HA 0.059 4.229 4.170 0.000 0.000 0.285 71 I C 0.378 176.544 176.117 0.081 0.000 1.148 71 I CA 0.702 62.057 61.300 0.092 0.000 1.386 71 I CB 0.106 38.123 38.000 0.029 0.000 1.406 71 I HN 0.438 nan 8.210 nan 0.000 0.540 72 R N 6.478 127.023 120.500 0.075 0.000 2.409 72 R HA 0.495 4.835 4.340 0.000 0.000 0.313 72 R C -0.971 175.354 176.300 0.042 0.000 0.953 72 R CA -0.755 55.377 56.100 0.053 0.000 0.849 72 R CB 1.611 31.947 30.300 0.061 0.000 1.171 72 R HN 0.543 nan 8.270 nan 0.000 0.458 73 K N 2.592 122.994 120.400 0.004 0.000 2.318 73 K HA 0.392 4.712 4.320 0.000 0.000 0.249 73 K C -1.671 174.914 176.600 -0.024 0.000 0.942 73 K CA -0.890 55.398 56.287 0.002 0.000 0.808 73 K CB 2.285 34.767 32.500 -0.030 0.000 1.189 73 K HN 0.391 nan 8.250 nan 0.000 0.428 74 Y N 0.859 121.114 120.300 -0.075 0.000 2.480 74 Y HA 0.378 4.928 4.550 0.000 0.000 0.329 74 Y C -1.929 174.042 175.900 0.119 0.000 1.127 74 Y CA -0.806 57.267 58.100 -0.044 0.000 1.037 74 Y CB 1.613 40.058 38.460 -0.025 0.000 1.320 74 Y HN 0.418 nan 8.280 nan 0.000 0.446 75 K N 3.498 123.523 120.400 -0.625 0.000 2.371 75 K HA 0.559 4.880 4.320 0.000 0.000 0.251 75 K C -0.939 175.115 176.600 -0.909 0.000 0.934 75 K CA -0.999 54.942 56.287 -0.577 0.000 0.798 75 K CB 2.047 34.508 32.500 -0.064 0.000 1.204 75 K HN 0.778 nan 8.250 nan 0.000 0.427 76 S N 0.530 115.839 115.700 -0.652 0.000 2.562 76 S HA 0.532 5.002 4.470 0.000 0.000 0.275 76 S C 1.011 175.568 174.600 -0.071 0.000 1.281 76 S CA 0.481 58.523 58.200 -0.262 0.000 1.045 76 S CB 1.222 64.406 63.200 -0.027 0.000 0.962 76 S HN 0.932 nan 8.310 nan 0.000 0.503 77 G N 1.178 109.997 108.800 0.030 0.000 2.498 77 G HA2 -0.316 3.644 3.960 0.000 0.000 0.229 77 G HA3 -0.316 3.644 3.960 0.000 0.000 0.229 77 G C 0.693 175.611 174.900 0.030 0.000 1.156 77 G CA 0.287 45.406 45.100 0.032 0.000 0.680 77 G HN 1.534 nan 8.290 nan 0.000 0.512 78 V N 1.041 120.960 119.914 0.008 0.000 3.646 78 V HA 0.282 4.402 4.120 0.000 0.000 0.277 78 V C 1.504 177.641 176.094 0.072 0.000 1.274 78 V CA 2.078 64.389 62.300 0.018 0.000 1.164 78 V CB -0.093 31.714 31.823 -0.027 0.000 0.926 78 V HN 0.668 nan 8.190 nan 0.000 0.442 79 Q N -0.386 119.481 119.800 0.111 0.000 1.448 79 Q HA -0.319 4.021 4.340 0.000 0.000 0.282 79 Q C 0.593 176.732 176.000 0.232 0.000 1.109 79 Q CA 1.408 57.306 55.803 0.159 0.000 0.949 79 Q CB -1.439 27.373 28.738 0.124 0.000 2.495 79 Q HN 0.687 nan 8.270 nan 0.000 0.506 80 Y N 2.578 122.910 120.300 0.053 0.000 2.664 80 Y HA -0.293 4.257 4.550 0.000 0.000 0.111 80 Y C -0.283 175.694 175.900 0.129 0.000 1.763 80 Y CA 1.248 59.377 58.100 0.048 0.000 1.283 80 Y CB -0.032 38.419 38.460 -0.015 0.000 1.919 80 Y HN 0.283 nan 8.280 nan 0.000 0.282 81 R N 6.009 126.428 120.500 -0.135 0.000 2.502 81 R HA 0.506 4.846 4.340 0.000 0.000 0.298 81 R C -0.986 175.180 176.300 -0.223 0.000 1.018 81 R CA -1.120 54.914 56.100 -0.109 0.000 0.899 81 R CB 1.579 31.887 30.300 0.013 0.000 1.181 81 R HN 0.359 nan 8.270 nan 0.000 0.444 82 R N 2.267 122.607 120.500 -0.267 0.000 2.514 82 R HA 0.494 4.834 4.340 0.000 0.000 0.301 82 R C -0.501 175.759 176.300 -0.067 0.000 0.962 82 R CA -1.102 54.883 56.100 -0.191 0.000 0.882 82 R CB 2.079 32.227 30.300 -0.254 0.000 1.143 82 R HN 0.418 nan 8.270 nan 0.000 0.452 83 R N 0.389 120.875 120.500 -0.024 0.000 2.574 83 R HA 0.501 4.841 4.340 0.000 0.000 0.288 83 R C -1.622 174.697 176.300 0.030 0.000 1.004 83 R CA -0.325 55.794 56.100 0.033 0.000 0.895 83 R CB 1.533 31.861 30.300 0.047 0.000 1.191 83 R HN 0.829 nan 8.270 nan 0.000 0.444 84 T N 0.403 114.984 114.554 0.045 0.000 3.578 84 T HA 0.484 4.835 4.350 0.000 0.000 0.343 84 T C 0.057 174.714 174.700 -0.072 0.000 1.126 84 T CA -0.684 61.413 62.100 -0.007 0.000 1.092 84 T CB 1.318 70.183 68.868 -0.005 0.000 1.160 84 T HN 0.669 nan 8.240 nan 0.000 0.469 85 G N 1.228 109.918 108.800 -0.184 0.000 2.636 85 G HA2 0.537 4.497 3.960 0.000 0.000 0.246 85 G HA3 0.537 4.497 3.960 0.000 0.000 0.246 85 G C -0.494 174.344 174.900 -0.103 0.000 1.216 85 G CA 0.017 44.898 45.100 -0.364 0.000 0.854 85 G HN 1.365 nan 8.290 nan 0.000 0.572 86 H N -0.917 118.015 119.070 -0.230 0.000 3.020 86 H HA 0.540 5.096 4.556 0.000 0.000 0.303 86 H C -0.885 174.402 175.328 -0.068 0.000 1.332 86 H CA -0.871 55.113 56.048 -0.108 0.000 1.282 86 H CB 0.942 30.667 29.762 -0.061 0.000 1.928 86 H HN 0.891 nan 8.280 nan 0.000 0.519 87 R N 3.068 122.946 120.500 -1.036 0.000 2.979 87 R HA 0.303 4.643 4.340 0.000 0.000 0.245 87 R C -1.694 174.344 176.300 -0.437 0.000 1.104 87 R CA -0.988 54.639 56.100 -0.789 0.000 1.056 87 R CB 1.042 31.161 30.300 -0.302 0.000 1.265 87 R HN 0.649 nan 8.270 nan 0.000 0.470 88 Q N 2.310 121.964 119.800 -0.244 0.000 2.227 88 Q HA 0.370 4.710 4.340 0.000 0.000 0.245 88 Q C -0.697 175.343 176.000 0.066 0.000 0.926 88 Q CA -0.757 55.068 55.803 0.037 0.000 0.895 88 Q CB 1.164 29.988 28.738 0.143 0.000 1.230 88 Q HN 0.668 nan 8.270 nan 0.000 0.450 89 N N 1.517 120.259 118.700 0.071 0.000 2.491 89 N HA 0.515 5.255 4.740 0.000 0.000 0.279 89 N C -0.666 174.950 175.510 0.178 0.000 1.236 89 N CA -0.122 52.942 53.050 0.024 0.000 0.982 89 N CB 0.804 39.257 38.487 -0.057 0.000 1.194 89 N HN 0.555 nan 8.380 nan 0.000 0.582 90 F N -2.507 117.473 119.950 0.050 0.000 3.215 90 F HA 0.604 5.131 4.527 0.000 0.000 0.326 90 F C -1.243 174.639 175.800 0.136 0.000 1.189 90 F CA -0.802 57.239 58.000 0.069 0.000 0.905 90 F CB 1.190 40.215 39.000 0.040 0.000 1.485 90 F HN 0.172 nan 8.300 nan 0.000 0.508 91 T N 1.435 116.338 114.554 0.581 0.000 3.313 91 T HA 0.668 5.018 4.350 0.000 0.000 0.333 91 T C -0.658 174.187 174.700 0.241 0.000 0.904 91 T CA -0.242 62.065 62.100 0.345 0.000 1.079 91 T CB 0.717 69.762 68.868 0.296 0.000 1.017 91 T HN 0.955 nan 8.240 nan 0.000 0.471 92 A N 3.195 126.148 122.820 0.222 0.000 2.498 92 A HA 0.627 4.947 4.320 0.000 0.000 0.239 92 A C 0.274 177.865 177.584 0.012 0.000 1.068 92 A CA -0.079 52.017 52.037 0.098 0.000 0.766 92 A CB -0.501 18.557 19.000 0.098 0.000 1.003 92 A HN 0.986 nan 8.150 nan 0.000 0.497 93 I N -0.460 120.111 120.570 0.001 0.000 2.540 93 I HA 0.411 4.581 4.170 0.000 0.000 0.280 93 I C -0.438 175.668 176.117 -0.020 0.000 1.083 93 I CA -0.717 60.576 61.300 -0.012 0.000 1.080 93 I CB 1.481 39.482 38.000 0.002 0.000 1.205 93 I HN 0.547 nan 8.210 nan 0.000 0.459 94 K N 6.447 126.832 120.400 -0.024 0.000 2.412 94 K HA 0.292 4.612 4.320 0.000 0.000 0.284 94 K C -0.071 176.510 176.600 -0.032 0.000 1.046 94 K CA -0.412 55.858 56.287 -0.029 0.000 0.999 94 K CB 0.521 33.004 32.500 -0.028 0.000 0.941 94 K HN 0.612 nan 8.250 nan 0.000 0.474 95 I N 4.631 125.177 120.570 -0.041 0.000 2.779 95 I HA 0.042 4.212 4.170 0.000 0.000 0.285 95 I C 0.557 176.641 176.117 -0.054 0.000 1.134 95 I CA -0.008 61.262 61.300 -0.049 0.000 1.398 95 I CB 0.961 38.921 38.000 -0.065 0.000 1.404 95 I HN 0.697 nan 8.210 nan 0.000 0.587 96 L N 3.728 124.918 121.223 -0.055 0.000 3.607 96 L HA 0.270 4.610 4.340 0.000 0.000 0.397 96 L C 0.118 176.960 176.870 -0.047 0.000 1.225 96 L CA 0.114 54.923 54.840 -0.052 0.000 1.188 96 L CB -0.455 41.581 42.059 -0.038 0.000 1.299 96 L HN 0.665 nan 8.230 nan 0.000 0.559 97 G N -0.090 108.678 108.800 -0.055 0.000 2.588 97 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 97 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 97 G C 0.477 175.353 174.900 -0.041 0.000 1.307 97 G CA -0.569 44.505 45.100 -0.044 0.000 1.016 97 G HN 0.201 nan 8.290 nan 0.000 0.503 98 I N 0.000 120.551 120.570 -0.031 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 98 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494