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 3d5b_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.288 176.300 -0.020 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 3 V N 1.245 121.144 119.914 -0.025 0.000 1.328 3 V HA -0.444 3.676 4.120 0.000 0.000 0.046 3 V C 2.045 178.126 176.094 -0.021 0.000 1.825 3 V CA 2.400 64.691 62.300 -0.015 0.000 2.663 3 V CB -1.664 30.162 31.823 0.004 0.000 1.538 3 V HN 0.938 nan 8.190 nan 0.000 0.947 4 K N 2.475 122.849 120.400 -0.042 0.000 2.160 4 K HA -0.150 4.170 4.320 0.000 0.000 0.206 4 K C 1.102 177.571 176.600 -0.219 0.000 1.047 4 K CA 1.979 58.227 56.287 -0.065 0.000 0.930 4 K CB -0.772 31.678 32.500 -0.083 0.000 0.720 4 K HN 0.866 nan 8.250 nan 0.000 0.450 5 M N 1.580 121.026 119.600 -0.256 0.000 2.219 5 M HA -0.029 4.451 4.480 0.000 0.000 0.340 5 M C -0.109 176.024 176.300 -0.279 0.000 1.135 5 M CA 0.791 55.862 55.300 -0.382 0.000 0.976 5 M CB -0.480 32.015 32.600 -0.175 0.000 1.713 5 M HN 0.293 nan 8.290 nan 0.000 0.457 6 H N 1.968 120.995 119.070 -0.072 0.000 4.156 6 H HA 0.678 5.234 4.556 0.000 0.000 0.407 6 H C 0.697 176.015 175.328 -0.016 0.000 1.457 6 H CA -0.529 55.492 56.048 -0.045 0.000 1.102 6 H CB -0.744 28.835 29.762 -0.304 0.000 0.981 6 H HN 0.391 nan 8.280 nan 0.000 0.776 7 V N 0.564 120.605 119.914 0.211 0.000 2.190 7 V HA -0.006 4.114 4.120 0.000 0.000 0.151 7 V C 0.888 177.031 176.094 0.081 0.000 0.855 7 V CA 1.112 63.474 62.300 0.102 0.000 1.290 7 V CB -0.825 31.030 31.823 0.052 0.000 0.772 7 V HN 0.782 nan 8.190 nan 0.000 0.437 8 K N 1.834 122.243 120.400 0.016 0.000 2.614 8 K HA 0.268 4.588 4.320 0.000 0.000 0.275 8 K C 0.231 176.841 176.600 0.016 0.000 1.055 8 K CA -0.055 56.239 56.287 0.010 0.000 0.961 8 K CB -0.064 32.429 32.500 -0.011 0.000 1.220 8 K HN 0.702 nan 8.250 nan 0.000 0.491 9 K N -2.741 117.660 120.400 0.001 0.000 3.157 9 K HA 0.360 4.680 4.320 0.000 0.000 0.309 9 K C 0.026 176.618 176.600 -0.013 0.000 1.183 9 K CA -0.479 55.813 56.287 0.009 0.000 1.198 9 K CB -0.132 32.378 32.500 0.017 0.000 3.317 9 K HN 0.492 nan 8.250 nan 0.000 1.071 10 G N 2.133 110.928 108.800 -0.009 0.000 3.678 10 G HA2 0.494 4.454 3.960 0.000 0.000 0.344 10 G HA3 0.494 4.454 3.960 0.000 0.000 0.344 10 G C -1.474 173.419 174.900 -0.011 0.000 1.450 10 G CA -0.168 44.923 45.100 -0.014 0.000 1.078 10 G HN 0.572 nan 8.290 nan 0.000 0.474 11 D N -0.849 119.543 120.400 -0.013 0.000 3.703 11 D HA 0.369 5.009 4.640 0.000 0.000 0.315 11 D C -0.312 175.982 176.300 -0.009 0.000 1.464 11 D CA -0.413 53.582 54.000 -0.008 0.000 0.982 11 D CB 0.037 40.834 40.800 -0.004 0.000 1.391 11 D HN -0.057 nan 8.370 nan 0.000 0.625 12 T N 0.170 114.721 114.554 -0.005 0.000 2.749 12 T HA 0.604 4.954 4.350 0.000 0.000 0.295 12 T C -0.399 174.299 174.700 -0.004 0.000 0.936 12 T CA -0.363 61.735 62.100 -0.004 0.000 1.060 12 T CB 0.529 69.397 68.868 -0.001 0.000 0.904 12 T HN 0.312 nan 8.240 nan 0.000 0.500 13 V N 4.199 124.110 119.914 -0.005 0.000 2.925 13 V HA 0.561 4.681 4.120 0.000 0.000 0.311 13 V C -0.490 175.605 176.094 0.001 0.000 1.104 13 V CA -1.081 61.217 62.300 -0.004 0.000 0.954 13 V CB 2.414 34.229 31.823 -0.013 0.000 1.022 13 V HN 0.798 nan 8.190 nan 0.000 0.427 14 L N 3.483 124.710 121.223 0.007 0.000 2.325 14 L HA 0.779 5.119 4.340 0.000 0.000 0.278 14 L C -0.928 175.953 176.870 0.018 0.000 1.023 14 L CA -0.494 54.354 54.840 0.014 0.000 0.811 14 L CB 1.924 43.992 42.059 0.015 0.000 1.249 14 L HN 0.479 nan 8.230 nan 0.000 0.431 15 V N 4.924 124.855 119.914 0.028 0.000 2.350 15 V HA 0.440 4.560 4.120 0.000 0.000 0.276 15 V C 0.775 176.896 176.094 0.045 0.000 1.028 15 V CA 0.051 62.374 62.300 0.039 0.000 0.860 15 V CB 0.990 32.846 31.823 0.056 0.000 0.990 15 V HN 0.912 nan 8.190 nan 0.000 0.453 16 A N 3.517 126.359 122.820 0.036 0.000 2.545 16 A HA 0.418 4.738 4.320 0.000 0.000 0.277 16 A C 1.306 178.908 177.584 0.030 0.000 1.301 16 A CA 0.335 52.390 52.037 0.030 0.000 0.935 16 A CB -0.064 18.948 19.000 0.019 0.000 1.093 16 A HN 0.832 nan 8.150 nan 0.000 0.519 17 S N -0.721 115.008 115.700 0.048 0.000 2.305 17 S HA 0.545 5.015 4.470 0.000 0.000 0.239 17 S C 1.336 175.966 174.600 0.051 0.000 1.259 17 S CA 0.361 58.592 58.200 0.051 0.000 0.998 17 S CB -0.363 62.884 63.200 0.078 0.000 0.967 17 S HN 0.538 nan 8.310 nan 0.000 0.469 18 G N 0.224 109.063 108.800 0.065 0.000 2.593 18 G HA2 0.176 4.136 3.960 0.000 0.000 0.212 18 G HA3 0.176 4.136 3.960 0.000 0.000 0.212 18 G C 0.948 175.859 174.900 0.020 0.000 1.934 18 G CA -0.266 44.857 45.100 0.038 0.000 0.861 18 G HN 0.634 nan 8.290 nan 0.000 0.629 19 K N -0.455 119.951 120.400 0.011 0.000 2.442 19 K HA -0.094 4.226 4.320 0.000 0.000 0.200 19 K C 0.057 176.361 176.600 -0.494 0.000 1.045 19 K CA 1.044 57.206 56.287 -0.207 0.000 0.937 19 K CB -0.172 32.208 32.500 -0.199 0.000 0.757 19 K HN 0.483 nan 8.250 nan 0.000 0.474 20 Y N 0.875 121.179 120.300 0.006 0.000 2.614 20 Y HA 0.130 4.680 4.550 0.000 0.000 0.296 20 Y C -0.600 175.303 175.900 0.005 0.000 0.942 20 Y CA -1.142 56.962 58.100 0.006 0.000 1.111 20 Y CB 0.137 38.601 38.460 0.007 0.000 1.182 20 Y HN -0.123 nan 8.280 nan 0.000 0.624 21 K N -0.736 119.711 120.400 0.078 0.000 2.382 21 K HA 0.535 4.855 4.320 0.000 0.000 0.275 21 K C 1.210 177.838 176.600 0.047 0.000 1.009 21 K CA 0.574 56.894 56.287 0.054 0.000 0.970 21 K CB 0.878 33.391 32.500 0.022 0.000 0.934 21 K HN 0.428 nan 8.250 nan 0.000 0.479 22 G N 1.833 110.658 108.800 0.042 0.000 2.417 22 G HA2 -0.327 3.633 3.960 0.000 0.000 0.233 22 G HA3 -0.327 3.633 3.960 0.000 0.000 0.233 22 G C 0.165 175.090 174.900 0.041 0.000 1.103 22 G CA 0.051 45.171 45.100 0.033 0.000 0.647 22 G HN 0.667 nan 8.290 nan 0.000 0.512 23 R N 0.577 121.115 120.500 0.063 0.000 2.583 23 R HA 0.329 4.669 4.340 0.000 0.000 0.274 23 R C 0.120 176.447 176.300 0.046 0.000 0.998 23 R CA 0.669 56.810 56.100 0.068 0.000 1.081 23 R CB 0.659 31.031 30.300 0.119 0.000 0.940 23 R HN 0.243 nan 8.270 nan 0.000 0.413 24 V N 1.331 121.265 119.914 0.033 0.000 2.667 24 V HA 0.806 4.926 4.120 0.000 0.000 0.308 24 V C 0.612 176.714 176.094 0.012 0.000 1.048 24 V CA -0.556 61.756 62.300 0.019 0.000 0.928 24 V CB 2.029 33.861 31.823 0.015 0.000 1.004 24 V HN 1.007 nan 8.190 nan 0.000 0.444 25 G N 1.840 110.642 108.800 0.003 0.000 2.579 25 G HA2 0.451 4.411 3.960 0.000 0.000 0.292 25 G HA3 0.451 4.411 3.960 0.000 0.000 0.292 25 G C -1.735 173.158 174.900 -0.011 0.000 1.484 25 G CA -0.850 44.247 45.100 -0.006 0.000 0.813 25 G HN 0.653 nan 8.290 nan 0.000 0.515 26 K N 0.659 121.051 120.400 -0.013 0.000 2.258 26 K HA 0.495 4.815 4.320 0.000 0.000 0.284 26 K C 0.587 177.173 176.600 -0.023 0.000 1.051 26 K CA -0.585 55.693 56.287 -0.015 0.000 0.923 26 K CB 1.064 33.557 32.500 -0.012 0.000 1.046 26 K HN 0.627 nan 8.250 nan 0.000 0.474 27 V N 2.850 122.748 119.914 -0.026 0.000 2.439 27 V HA 0.132 4.252 4.120 0.000 0.000 0.271 27 V C 0.810 176.885 176.094 -0.032 0.000 1.040 27 V CA -0.196 62.083 62.300 -0.035 0.000 1.002 27 V CB 0.637 32.434 31.823 -0.043 0.000 1.000 27 V HN 0.933 nan 8.190 nan 0.000 0.477 28 K N 2.231 122.611 120.400 -0.034 0.000 2.323 28 K HA 0.329 4.649 4.320 0.000 0.000 0.197 28 K C 0.468 177.049 176.600 -0.031 0.000 1.043 28 K CA 0.250 56.520 56.287 -0.029 0.000 0.997 28 K CB 0.468 32.950 32.500 -0.029 0.000 0.807 28 K HN 0.647 nan 8.250 nan 0.000 0.497 29 E N 0.542 120.719 120.200 -0.038 0.000 2.343 29 E HA 0.363 4.713 4.350 0.000 0.000 0.278 29 E C -2.040 174.530 176.600 -0.050 0.000 0.910 29 E CA -0.905 55.472 56.400 -0.038 0.000 0.757 29 E CB 2.510 32.188 29.700 -0.037 0.000 1.218 29 E HN -0.012 nan 8.360 nan 0.000 0.435 30 V N 4.737 124.625 119.914 -0.044 0.000 2.532 30 V HA 0.325 4.445 4.120 0.000 0.000 0.294 30 V C -0.685 175.393 176.094 -0.026 0.000 1.036 30 V CA -0.770 61.493 62.300 -0.063 0.000 0.876 30 V CB 1.202 32.983 31.823 -0.070 0.000 1.012 30 V HN 0.652 nan 8.190 nan 0.000 0.432 31 L N 4.700 125.900 121.223 -0.038 0.000 2.270 31 L HA 0.560 4.900 4.340 0.000 0.000 0.286 31 L C -1.389 175.485 176.870 0.006 0.000 1.059 31 L CA -1.507 53.324 54.840 -0.014 0.000 0.839 31 L CB 0.859 42.905 42.059 -0.021 0.000 1.221 31 L HN 0.297 nan 8.230 nan 0.000 0.431 32 P HA -0.188 nan 4.420 nan 0.000 0.215 32 P C 1.137 178.455 177.300 0.030 0.000 1.153 32 P CA 1.468 64.590 63.100 0.038 0.000 0.853 32 P CB 0.347 32.013 31.700 -0.057 0.000 0.788 33 K N 0.535 120.946 120.400 0.018 0.000 2.000 33 K HA -0.168 4.152 4.320 0.000 0.000 0.218 33 K C 1.929 178.560 176.600 0.052 0.000 1.053 33 K CA 1.834 58.138 56.287 0.028 0.000 0.946 33 K CB -0.353 32.154 32.500 0.011 0.000 0.723 33 K HN 0.177 nan 8.250 nan 0.000 0.446 34 K N -0.118 120.303 120.400 0.036 0.000 2.476 34 K HA 0.014 4.334 4.320 0.000 0.000 0.196 34 K C -0.717 175.916 176.600 0.055 0.000 1.025 34 K CA -0.174 56.132 56.287 0.032 0.000 1.138 34 K CB -0.100 32.403 32.500 0.004 0.000 0.860 34 K HN 0.191 nan 8.250 nan 0.000 0.515 35 Y N 0.521 120.782 120.300 -0.065 0.000 2.982 35 Y HA -0.391 4.159 4.550 0.000 0.000 0.192 35 Y C -0.579 175.174 175.900 -0.245 0.000 1.397 35 Y CA 0.050 58.090 58.100 -0.100 0.000 0.844 35 Y CB -0.838 37.538 38.460 -0.139 0.000 1.290 35 Y HN 0.265 nan 8.280 nan 0.000 0.408 36 A N 1.696 124.444 122.820 -0.121 0.000 2.606 36 A HA 0.858 5.178 4.320 0.000 0.000 0.293 36 A C -0.894 176.607 177.584 -0.138 0.000 1.082 36 A CA -0.298 51.672 52.037 -0.111 0.000 0.685 36 A CB 1.365 20.328 19.000 -0.062 0.000 1.284 36 A HN 1.297 nan 8.150 nan 0.000 0.408 37 V N -1.301 118.549 119.914 -0.107 0.000 3.040 37 V HA 0.857 4.977 4.120 0.000 0.000 0.312 37 V C -0.878 175.173 176.094 -0.072 0.000 1.115 37 V CA -0.822 61.413 62.300 -0.107 0.000 0.998 37 V CB 1.769 33.515 31.823 -0.129 0.000 1.042 37 V HN 0.761 nan 8.190 nan 0.000 0.433 38 I N 3.362 123.891 120.570 -0.068 0.000 2.382 38 I HA 0.516 4.686 4.170 0.000 0.000 0.285 38 I C 0.325 176.404 176.117 -0.064 0.000 1.007 38 I CA -0.528 60.733 61.300 -0.065 0.000 1.142 38 I CB 1.573 39.539 38.000 -0.057 0.000 1.289 38 I HN 0.605 nan 8.210 nan 0.000 0.453 39 V N 4.920 124.790 119.914 -0.073 0.000 4.825 39 V HA 0.346 4.466 4.120 0.000 0.000 0.171 39 V C 0.807 176.857 176.094 -0.073 0.000 1.220 39 V CA 0.015 62.275 62.300 -0.065 0.000 1.426 39 V CB 0.158 31.945 31.823 -0.061 0.000 1.936 39 V HN 0.669 nan 8.190 nan 0.000 0.388 40 E N -0.186 119.961 120.200 -0.088 0.000 2.801 40 E HA 0.255 4.605 4.350 0.000 0.000 0.212 40 E C 0.912 177.418 176.600 -0.158 0.000 0.963 40 E CA 0.661 57.006 56.400 -0.091 0.000 1.247 40 E CB 0.821 30.494 29.700 -0.045 0.000 1.076 40 E HN 0.577 nan 8.360 nan 0.000 0.504 41 G N 1.159 109.805 108.800 -0.257 0.000 2.535 41 G HA2 -0.023 3.937 3.960 0.000 0.000 0.210 41 G HA3 -0.023 3.937 3.960 0.000 0.000 0.210 41 G C 0.529 174.711 174.900 -1.196 0.000 1.593 41 G CA -0.052 44.709 45.100 -0.566 0.000 0.948 41 G HN 0.062 nan 8.290 nan 0.000 0.476 42 V N 2.607 121.870 119.914 -1.086 0.000 2.450 42 V HA 0.049 4.169 4.120 0.000 0.000 0.264 42 V C -0.621 175.255 176.094 -0.363 0.000 0.996 42 V CA 0.326 62.153 62.300 -0.789 0.000 1.138 42 V CB -0.815 30.856 31.823 -0.253 0.000 1.051 42 V HN 0.353 nan 8.190 nan 0.000 0.470 43 N N 5.326 123.874 118.700 -0.253 0.000 2.696 43 N HA 0.438 5.178 4.740 0.000 0.000 0.246 43 N C -0.629 174.899 175.510 0.031 0.000 1.057 43 N CA -0.508 52.496 53.050 -0.076 0.000 0.867 43 N CB 1.239 39.691 38.487 -0.058 0.000 1.141 43 N HN 0.318 nan 8.380 nan 0.000 0.517 44 I N 0.512 121.098 120.570 0.027 0.000 2.797 44 I HA 0.376 4.546 4.170 0.000 0.000 0.310 44 I C 0.715 176.854 176.117 0.036 0.000 0.990 44 I CA -1.051 60.281 61.300 0.053 0.000 1.228 44 I CB 0.995 39.022 38.000 0.046 0.000 1.406 44 I HN -0.026 nan 8.210 nan 0.000 0.534 45 V N 3.813 123.757 119.914 0.050 0.000 2.432 45 V HA 0.198 4.318 4.120 0.000 0.000 0.271 45 V C 0.471 176.538 176.094 -0.045 0.000 1.046 45 V CA -0.720 61.609 62.300 0.049 0.000 0.945 45 V CB 0.747 32.654 31.823 0.141 0.000 0.992 45 V HN 0.626 nan 8.190 nan 0.000 0.471 46 K N 4.692 125.022 120.400 -0.116 0.000 2.292 46 K HA 0.326 4.646 4.320 0.000 0.000 0.270 46 K C 0.843 177.119 176.600 -0.539 0.000 1.062 46 K CA -0.534 55.620 56.287 -0.223 0.000 0.916 46 K CB 0.708 33.121 32.500 -0.145 0.000 1.166 46 K HN 0.616 nan 8.250 nan 0.000 0.458 47 K N 2.253 122.221 120.400 -0.721 0.000 2.097 47 K HA -0.046 4.274 4.320 0.000 0.000 0.205 47 K C 0.747 176.891 176.600 -0.759 0.000 1.050 47 K CA 0.720 56.175 56.287 -1.388 0.000 0.938 47 K CB -0.232 31.875 32.500 -0.656 0.000 0.718 47 K HN 0.616 nan 8.250 nan 0.000 0.442 48 A N 1.524 124.122 122.820 -0.369 0.000 2.616 48 A HA -0.052 4.268 4.320 0.000 0.000 0.234 48 A C 1.513 179.015 177.584 -0.137 0.000 1.024 48 A CA -0.003 51.923 52.037 -0.185 0.000 0.758 48 A CB 0.054 18.981 19.000 -0.123 0.000 0.939 48 A HN 0.057 nan 8.150 nan 0.000 0.510 49 V N 2.323 122.204 119.914 -0.055 0.000 2.244 49 V HA 0.030 4.150 4.120 0.000 0.000 0.244 49 V C 1.178 177.268 176.094 -0.006 0.000 1.042 49 V CA 2.324 64.622 62.300 -0.004 0.000 1.006 49 V CB -0.994 30.842 31.823 0.021 0.000 0.641 49 V HN 1.144 nan 8.190 nan 0.000 0.446 50 R N -3.079 117.414 120.500 -0.011 0.000 3.570 50 R HA 0.142 4.482 4.340 0.000 0.000 0.270 50 R C -0.309 175.989 176.300 -0.003 0.000 0.980 50 R CA 0.353 56.449 56.100 -0.007 0.000 0.944 50 R CB 0.464 30.772 30.300 0.013 0.000 1.278 50 R HN -0.214 nan 8.270 nan 0.000 0.549 51 V N 0.987 120.898 119.914 -0.005 0.000 2.649 51 V HA 0.214 4.334 4.120 0.000 0.000 0.248 51 V C 0.275 176.373 176.094 0.007 0.000 1.054 51 V CA 1.852 64.150 62.300 -0.002 0.000 1.073 51 V CB 0.072 31.891 31.823 -0.007 0.000 0.699 51 V HN 0.723 nan 8.190 nan 0.000 0.463 52 S N 0.027 115.736 115.700 0.015 0.000 2.420 52 S HA 0.476 4.946 4.470 0.000 0.000 0.313 52 S C -1.513 173.112 174.600 0.041 0.000 1.079 52 S CA -1.154 57.062 58.200 0.027 0.000 1.104 52 S CB 1.025 64.244 63.200 0.032 0.000 0.969 52 S HN 0.278 nan 8.310 nan 0.000 0.471 53 P HA -0.151 nan 4.420 nan 0.000 0.217 53 P C 0.377 177.708 177.300 0.050 0.000 1.148 53 P CA 1.011 64.131 63.100 0.034 0.000 0.834 53 P CB 0.072 31.784 31.700 0.021 0.000 0.783 54 K N -0.240 120.201 120.400 0.068 0.000 2.524 54 K HA -0.076 4.244 4.320 0.000 0.000 0.279 54 K C -0.666 176.065 176.600 0.218 0.000 0.993 54 K CA -0.010 56.340 56.287 0.104 0.000 1.030 54 K CB -0.519 32.067 32.500 0.144 0.000 0.891 54 K HN -0.001 nan 8.250 nan 0.000 0.488 55 Y N 1.327 121.629 120.300 0.003 0.000 2.758 55 Y HA -0.214 4.336 4.550 0.000 0.000 0.065 55 Y C -1.810 174.094 175.900 0.006 0.000 1.918 55 Y CA -0.197 57.905 58.100 0.004 0.000 1.209 55 Y CB -1.115 37.347 38.460 0.003 0.000 1.864 55 Y HN 0.801 nan 8.280 nan 0.000 0.294 56 P HA -0.226 nan 4.420 nan 0.000 0.206 56 P C 0.224 177.569 177.300 0.076 0.000 1.142 56 P CA 1.598 64.732 63.100 0.057 0.000 0.946 56 P CB 0.160 31.879 31.700 0.032 0.000 0.777 57 Q N -0.352 119.497 119.800 0.081 0.000 2.286 57 Q HA 0.203 4.543 4.340 0.000 0.000 0.267 57 Q C 1.384 177.431 176.000 0.078 0.000 1.028 57 Q CA 0.744 56.592 55.803 0.075 0.000 0.901 57 Q CB 0.577 29.356 28.738 0.070 0.000 1.183 57 Q HN 0.304 nan 8.270 nan 0.000 0.392 58 G N 1.465 110.301 108.800 0.059 0.000 2.559 58 G HA2 0.366 4.326 3.960 0.000 0.000 0.209 58 G HA3 0.366 4.326 3.960 0.000 0.000 0.209 58 G C 0.407 175.326 174.900 0.030 0.000 1.151 58 G CA 0.420 45.542 45.100 0.037 0.000 0.824 58 G HN 0.856 nan 8.290 nan 0.000 0.543 59 G N -1.239 107.590 108.800 0.048 0.000 2.801 59 G HA2 0.005 3.965 3.960 0.000 0.000 0.648 59 G HA3 0.005 3.965 3.960 0.000 0.000 0.648 59 G C -0.539 174.408 174.900 0.079 0.000 1.415 59 G CA -0.619 44.524 45.100 0.071 0.000 0.887 59 G HN 0.322 nan 8.290 nan 0.000 0.627 60 F N 3.428 123.384 119.950 0.009 0.000 2.740 60 F HA 0.329 4.856 4.527 0.000 0.000 0.294 60 F C 1.844 177.649 175.800 0.008 0.000 1.225 60 F CA -0.450 57.555 58.000 0.009 0.000 1.426 60 F CB -0.223 38.783 39.000 0.010 0.000 1.021 60 F HN 0.568 nan 8.300 nan 0.000 0.508 61 I N -0.163 120.468 120.570 0.100 0.000 2.710 61 I HA 0.041 4.211 4.170 0.000 0.000 0.286 61 I C 0.451 176.598 176.117 0.050 0.000 1.181 61 I CA -0.109 61.236 61.300 0.074 0.000 1.430 61 I CB 0.716 38.734 38.000 0.031 0.000 1.367 61 I HN 0.353 nan 8.210 nan 0.000 0.577 62 E N 5.556 125.798 120.200 0.069 0.000 2.364 62 E HA 0.167 4.517 4.350 0.000 0.000 0.270 62 E C -0.309 176.305 176.600 0.023 0.000 1.398 62 E CA -0.830 55.602 56.400 0.053 0.000 1.721 62 E CB -0.093 29.656 29.700 0.081 0.000 1.525 62 E HN 0.769 nan 8.360 nan 0.000 0.446 63 K N 0.528 120.931 120.400 0.004 0.000 2.187 63 K HA 0.090 4.410 4.320 0.000 0.000 0.247 63 K C -0.316 176.268 176.600 -0.027 0.000 1.019 63 K CA -0.541 55.740 56.287 -0.011 0.000 0.893 63 K CB 0.540 33.029 32.500 -0.018 0.000 1.025 63 K HN -0.128 nan 8.250 nan 0.000 0.500 64 E N -0.037 120.139 120.200 -0.040 0.000 2.442 64 E HA 0.136 4.486 4.350 0.000 0.000 0.262 64 E C -0.700 175.865 176.600 -0.060 0.000 1.004 64 E CA 0.456 56.818 56.400 -0.063 0.000 0.928 64 E CB 0.829 30.490 29.700 -0.064 0.000 0.937 64 E HN 0.625 nan 8.360 nan 0.000 0.446 65 A N 4.080 126.854 122.820 -0.077 0.000 2.355 65 A HA 0.646 4.966 4.320 0.000 0.000 0.324 65 A C -2.432 175.117 177.584 -0.058 0.000 1.117 65 A CA -1.861 50.142 52.037 -0.057 0.000 0.785 65 A CB 0.788 19.762 19.000 -0.044 0.000 1.254 65 A HN 0.421 nan 8.150 nan 0.000 0.453 66 P HA 0.333 nan 4.420 nan 0.000 0.267 66 P C -1.029 176.259 177.300 -0.020 0.000 1.200 66 P CA 0.132 63.214 63.100 -0.032 0.000 0.772 66 P CB 0.377 32.065 31.700 -0.021 0.000 0.855 67 L N 2.348 123.563 121.223 -0.013 0.000 2.464 67 L HA 0.344 4.684 4.340 0.000 0.000 0.266 67 L C -0.613 176.298 176.870 0.069 0.000 0.965 67 L CA -0.840 54.015 54.840 0.026 0.000 0.833 67 L CB 1.210 43.268 42.059 -0.001 0.000 1.296 67 L HN 0.416 nan 8.230 nan 0.000 0.405 68 H N 3.579 122.667 119.070 0.030 0.000 3.167 68 H HA 0.051 4.607 4.556 0.000 0.000 0.306 68 H C 0.650 176.024 175.328 0.075 0.000 0.965 68 H CA 1.039 57.129 56.048 0.069 0.000 1.408 68 H CB 1.239 31.034 29.762 0.055 0.000 1.406 68 H HN 0.797 nan 8.280 nan 0.000 0.576 69 A N 3.883 126.872 122.820 0.283 0.000 2.258 69 A HA -0.050 4.270 4.320 0.000 0.000 0.206 69 A C 2.152 179.967 177.584 0.384 0.000 1.222 69 A CA 0.927 53.078 52.037 0.190 0.000 0.822 69 A CB -0.167 18.713 19.000 -0.200 0.000 0.804 69 A HN 0.643 nan 8.150 nan 0.000 0.483 70 S N -0.775 115.267 115.700 0.571 0.000 2.483 70 S HA 0.053 4.523 4.470 0.000 0.000 0.221 70 S C 1.675 176.320 174.600 0.076 0.000 1.030 70 S CA 0.792 59.129 58.200 0.228 0.000 0.925 70 S CB -0.096 63.042 63.200 -0.103 0.000 0.795 70 S HN 0.606 nan 8.310 nan 0.000 0.511 71 K N 1.175 121.620 120.400 0.074 0.000 2.356 71 K HA 0.171 4.491 4.320 0.000 0.000 0.195 71 K C 0.414 177.039 176.600 0.041 0.000 1.037 71 K CA 0.243 56.550 56.287 0.033 0.000 1.014 71 K CB 0.648 33.164 32.500 0.027 0.000 0.815 71 K HN 0.421 nan 8.250 nan 0.000 0.507 72 V N -0.065 119.878 119.914 0.049 0.000 2.686 72 V HA 0.403 4.523 4.120 0.000 0.000 0.295 72 V C -0.286 175.822 176.094 0.022 0.000 1.057 72 V CA -0.878 61.436 62.300 0.025 0.000 1.012 72 V CB 1.173 32.997 31.823 0.003 0.000 1.006 72 V HN 0.068 nan 8.190 nan 0.000 0.477 73 R N 3.629 124.138 120.500 0.015 0.000 2.621 73 R HA 0.525 4.865 4.340 0.000 0.000 0.284 73 R C -2.872 173.433 176.300 0.009 0.000 0.998 73 R CA -1.879 54.231 56.100 0.016 0.000 0.895 73 R CB 2.776 33.087 30.300 0.018 0.000 1.195 73 R HN 0.590 nan 8.270 nan 0.000 0.450 74 P HA 0.165 nan 4.420 nan 0.000 0.270 74 P C -0.571 176.734 177.300 0.009 0.000 1.223 74 P CA 0.071 63.176 63.100 0.008 0.000 0.785 74 P CB 1.303 33.011 31.700 0.012 0.000 0.923 75 I N -0.610 119.964 120.570 0.007 0.000 3.229 75 I HA 0.480 4.650 4.170 0.000 0.000 0.313 75 I C -1.126 174.994 176.117 0.006 0.000 1.317 75 I CA -0.572 60.732 61.300 0.007 0.000 0.940 75 I CB 1.914 39.918 38.000 0.007 0.000 1.315 75 I HN 0.443 nan 8.210 nan 0.000 0.484 76 C N 1.460 120.764 119.300 0.006 0.000 3.175 76 C HA 0.449 4.909 4.460 0.000 0.000 0.375 76 C C -1.519 173.474 174.990 0.005 0.000 2.777 76 C CA -0.366 58.655 59.018 0.005 0.000 1.221 76 C CB 1.302 29.045 27.740 0.006 0.000 3.182 76 C HN 0.703 nan 8.230 nan 0.000 0.440 77 P HA -0.055 nan 4.420 nan 0.000 0.215 77 P C 0.078 177.380 177.300 0.004 0.000 1.163 77 P CA 1.711 64.813 63.100 0.004 0.000 0.894 77 P CB -0.360 31.342 31.700 0.003 0.000 0.791 78 A N 0.114 122.937 122.820 0.005 0.000 2.388 78 A HA 0.283 4.603 4.320 0.000 0.000 0.257 78 A C 0.630 178.217 177.584 0.006 0.000 1.095 78 A CA -0.376 51.663 52.037 0.005 0.000 0.791 78 A CB -0.339 18.664 19.000 0.005 0.000 1.029 78 A HN 0.465 nan 8.150 nan 0.000 0.489 79 C N 1.345 120.648 119.300 0.006 0.000 2.322 79 C HA 0.713 5.173 4.460 0.000 0.000 0.343 79 C C 0.898 175.893 174.990 0.008 0.000 1.190 79 C CA -0.266 58.756 59.018 0.007 0.000 1.704 79 C CB -1.043 26.701 27.740 0.007 0.000 2.293 79 C HN 2.376 nan 8.230 nan 0.000 0.523 80 G N 3.640 112.445 108.800 0.009 0.000 2.940 80 G HA2 -0.058 3.902 3.960 0.000 0.000 0.273 80 G HA3 -0.058 3.902 3.960 0.000 0.000 0.273 80 G C -0.857 174.049 174.900 0.010 0.000 1.030 80 G CA -0.605 44.501 45.100 0.010 0.000 1.066 80 G HN 0.959 nan 8.290 nan 0.000 0.466 81 K N 2.398 122.805 120.400 0.011 0.000 2.426 81 K HA 0.603 4.923 4.320 0.000 0.000 0.251 81 K C -2.349 174.260 176.600 0.015 0.000 0.941 81 K CA -2.035 54.260 56.287 0.012 0.000 0.808 81 K CB 2.823 35.330 32.500 0.011 0.000 1.265 81 K HN 0.243 nan 8.250 nan 0.000 0.432 82 P HA 0.103 nan 4.420 nan 0.000 0.275 82 P C -0.780 176.532 177.300 0.021 0.000 1.270 82 P CA -0.360 62.751 63.100 0.020 0.000 0.791 82 P CB 0.466 32.177 31.700 0.018 0.000 1.089 83 T N 1.138 115.707 114.554 0.025 0.000 2.794 83 T HA 0.529 4.879 4.350 0.000 0.000 0.280 83 T C -0.062 174.653 174.700 0.024 0.000 0.987 83 T CA -0.551 61.564 62.100 0.025 0.000 0.993 83 T CB 0.696 69.583 68.868 0.032 0.000 0.939 83 T HN 0.236 nan 8.240 nan 0.000 0.449 84 R N 1.075 121.588 120.500 0.021 0.000 2.744 84 R HA 0.724 5.064 4.340 0.000 0.000 0.279 84 R C -1.072 175.240 176.300 0.020 0.000 0.977 84 R CA -0.998 55.114 56.100 0.020 0.000 0.906 84 R CB 2.134 32.444 30.300 0.017 0.000 1.197 84 R HN 0.536 nan 8.270 nan 0.000 0.463 85 V N -0.335 119.591 119.914 0.020 0.000 2.409 85 V HA 0.594 4.714 4.120 0.000 0.000 0.291 85 V C -0.415 175.691 176.094 0.020 0.000 1.020 85 V CA -0.887 61.425 62.300 0.019 0.000 0.848 85 V CB 1.508 33.342 31.823 0.019 0.000 0.990 85 V HN 0.746 nan 8.190 nan 0.000 0.430 86 R N 4.725 125.238 120.500 0.022 0.000 2.337 86 R HA 0.438 4.778 4.340 0.000 0.000 0.319 86 R C -0.052 176.266 176.300 0.030 0.000 0.954 86 R CA -0.641 55.474 56.100 0.026 0.000 0.840 86 R CB 1.318 31.634 30.300 0.027 0.000 1.164 86 R HN 0.973 nan 8.270 nan 0.000 0.472 87 K N 4.814 125.231 120.400 0.028 0.000 2.453 87 K HA 0.032 4.352 4.320 0.000 0.000 0.280 87 K C 0.072 176.702 176.600 0.050 0.000 1.045 87 K CA -0.374 55.931 56.287 0.029 0.000 1.059 87 K CB 0.703 33.214 32.500 0.019 0.000 0.901 87 K HN 0.351 nan 8.250 nan 0.000 0.475 88 K N 1.965 122.401 120.400 0.059 0.000 2.412 88 K HA -0.100 4.220 4.320 0.000 0.000 0.245 88 K C 0.896 177.602 176.600 0.177 0.000 1.054 88 K CA 0.949 57.297 56.287 0.101 0.000 1.116 88 K CB -0.354 32.203 32.500 0.095 0.000 1.437 88 K HN 0.730 nan 8.250 nan 0.000 0.542 89 F N 0.117 120.067 119.950 0.001 0.000 2.746 89 F HA 0.208 4.735 4.527 0.000 0.000 0.320 89 F C 1.047 176.847 175.800 0.000 0.000 1.097 89 F CA -0.215 57.786 58.000 0.001 0.000 1.195 89 F CB 0.370 39.370 39.000 0.001 0.000 1.056 89 F HN 0.310 nan 8.300 nan 0.000 0.562 90 L N -4.482 116.748 121.223 0.012 0.000 3.160 90 L HA 0.405 4.745 4.340 0.000 0.000 0.335 90 L C 0.255 177.118 176.870 -0.012 0.000 1.008 90 L CA -0.200 54.613 54.840 -0.044 0.000 1.459 90 L CB -0.093 41.970 42.059 0.007 0.000 2.451 90 L HN -0.307 nan 8.230 nan 0.000 0.588 91 E N 1.337 121.549 120.200 0.020 0.000 2.989 91 E HA 0.424 4.774 4.350 0.000 0.000 0.182 91 E C -0.875 175.735 176.600 0.017 0.000 0.730 91 E CA -0.566 55.843 56.400 0.015 0.000 1.204 91 E CB 0.368 30.081 29.700 0.023 0.000 1.863 91 E HN 0.140 nan 8.360 nan 0.000 0.366 92 N N 0.115 118.826 118.700 0.018 0.000 2.653 92 N HA 0.299 5.039 4.740 0.000 0.000 0.261 92 N C -1.070 174.451 175.510 0.018 0.000 1.216 92 N CA -0.080 52.980 53.050 0.017 0.000 0.784 92 N CB 0.996 39.488 38.487 0.009 0.000 1.327 92 N HN 0.449 nan 8.380 nan 0.000 0.539 93 G N 1.140 109.954 108.800 0.024 0.000 2.509 93 G HA2 0.589 4.549 3.960 0.000 0.000 0.328 93 G HA3 0.589 4.549 3.960 0.000 0.000 0.328 93 G C -0.961 173.952 174.900 0.020 0.000 1.194 93 G CA -0.721 44.391 45.100 0.022 0.000 0.967 93 G HN 0.520 nan 8.290 nan 0.000 0.488 94 K N 0.374 120.785 120.400 0.018 0.000 2.376 94 K HA 0.557 4.877 4.320 0.000 0.000 0.257 94 K C -0.853 175.757 176.600 0.017 0.000 0.939 94 K CA -0.870 55.428 56.287 0.018 0.000 0.809 94 K CB 2.545 35.056 32.500 0.019 0.000 1.121 94 K HN 0.252 nan 8.250 nan 0.000 0.425 95 K N 3.780 124.190 120.400 0.017 0.000 2.138 95 K HA 0.348 4.668 4.320 0.000 0.000 0.263 95 K C 0.658 177.266 176.600 0.015 0.000 0.965 95 K CA -0.862 55.434 56.287 0.015 0.000 0.868 95 K CB 1.221 33.730 32.500 0.014 0.000 1.083 95 K HN 0.672 nan 8.250 nan 0.000 0.443 96 I N -1.089 119.488 120.570 0.013 0.000 2.968 96 I HA 0.060 4.230 4.170 0.000 0.000 0.200 96 I C 1.994 178.118 176.117 0.012 0.000 1.327 96 I CA -0.484 60.823 61.300 0.013 0.000 0.725 96 I CB 0.143 38.149 38.000 0.011 0.000 1.758 96 I HN 0.704 nan 8.210 nan 0.000 0.997 97 R N 0.228 120.735 120.500 0.012 0.000 2.168 97 R HA -0.199 4.141 4.340 0.000 0.000 0.242 97 R C 1.260 177.566 176.300 0.010 0.000 1.123 97 R CA 3.029 59.135 56.100 0.011 0.000 0.928 97 R CB -0.312 29.994 30.300 0.010 0.000 0.873 97 R HN 0.640 nan 8.270 nan 0.000 0.434 98 V N -0.296 119.623 119.914 0.008 0.000 3.355 98 V HA 0.224 4.344 4.120 0.000 0.000 0.330 98 V C -0.875 175.222 176.094 0.006 0.000 1.479 98 V CA -0.391 61.913 62.300 0.007 0.000 1.150 98 V CB 0.444 32.270 31.823 0.006 0.000 1.044 98 V HN 0.519 nan 8.190 nan 0.000 0.501 99 C N 0.097 119.401 119.300 0.007 0.000 3.277 99 C HA 0.917 5.377 4.460 0.000 0.000 0.367 99 C C 0.543 175.537 174.990 0.007 0.000 1.949 99 C CA -0.412 58.609 59.018 0.006 0.000 1.428 99 C CB 1.297 29.040 27.740 0.005 0.000 2.409 99 C HN 0.527 nan 8.230 nan 0.000 0.460 100 A N 0.625 123.448 122.820 0.005 0.000 2.304 100 A HA 0.668 4.988 4.320 0.000 0.000 0.301 100 A C -0.114 177.475 177.584 0.007 0.000 1.132 100 A CA 0.123 52.164 52.037 0.006 0.000 0.819 100 A CB 0.258 19.260 19.000 0.004 0.000 1.094 100 A HN 1.027 nan 8.150 nan 0.000 0.492 101 K N 0.000 120.406 120.400 0.009 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.293 56.287 0.010 0.000 0.838 101 K CB 0.000 32.505 32.500 0.008 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543