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 3d5d_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 1.229 121.128 119.914 -0.025 0.000 1.328 3 V HA -0.445 3.675 4.120 -0.000 0.000 0.046 3 V C 2.052 178.134 176.094 -0.020 0.000 1.825 3 V CA 2.409 64.700 62.300 -0.015 0.000 2.663 3 V CB -1.666 30.160 31.823 0.004 0.000 1.538 3 V HN 0.939 nan 8.190 nan 0.000 0.947 4 K N 2.470 122.846 120.400 -0.042 0.000 2.173 4 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 4 K C 1.102 177.572 176.600 -0.218 0.000 1.046 4 K CA 1.996 58.245 56.287 -0.064 0.000 0.929 4 K CB -0.780 31.670 32.500 -0.083 0.000 0.720 4 K HN 0.867 nan 8.250 nan 0.000 0.453 5 M N 1.571 121.018 119.600 -0.256 0.000 2.219 5 M HA -0.028 4.452 4.480 -0.000 0.000 0.340 5 M C -0.105 176.028 176.300 -0.279 0.000 1.135 5 M CA 0.788 55.860 55.300 -0.381 0.000 0.976 5 M CB -0.473 32.022 32.600 -0.176 0.000 1.713 5 M HN 0.295 nan 8.290 nan 0.000 0.457 6 H N 1.977 121.004 119.070 -0.072 0.000 4.156 6 H HA 0.678 5.234 4.556 -0.000 0.000 0.407 6 H C 0.697 176.016 175.328 -0.016 0.000 1.457 6 H CA -0.526 55.495 56.048 -0.045 0.000 1.102 6 H CB -0.740 28.840 29.762 -0.304 0.000 0.981 6 H HN 0.391 nan 8.280 nan 0.000 0.776 7 V N 0.562 120.603 119.914 0.213 0.000 2.190 7 V HA -0.004 4.116 4.120 -0.000 0.000 0.151 7 V C 0.887 177.031 176.094 0.082 0.000 0.855 7 V CA 1.117 63.479 62.300 0.103 0.000 1.290 7 V CB -0.822 31.032 31.823 0.053 0.000 0.772 7 V HN 0.780 nan 8.190 nan 0.000 0.437 8 K N 1.832 122.242 120.400 0.016 0.000 2.614 8 K HA 0.270 4.590 4.320 -0.000 0.000 0.275 8 K C 0.228 176.838 176.600 0.016 0.000 1.055 8 K CA -0.062 56.232 56.287 0.010 0.000 0.961 8 K CB -0.063 32.431 32.500 -0.011 0.000 1.220 8 K HN 0.700 nan 8.250 nan 0.000 0.491 9 K N -2.747 117.654 120.400 0.001 0.000 3.157 9 K HA 0.360 4.680 4.320 -0.000 0.000 0.309 9 K C 0.025 176.617 176.600 -0.013 0.000 1.183 9 K CA -0.481 55.811 56.287 0.009 0.000 1.198 9 K CB -0.134 32.376 32.500 0.017 0.000 3.317 9 K HN 0.491 nan 8.250 nan 0.000 1.071 10 G N 2.134 110.928 108.800 -0.009 0.000 3.678 10 G HA2 0.493 4.453 3.960 -0.000 0.000 0.344 10 G HA3 0.493 4.453 3.960 -0.000 0.000 0.344 10 G C -1.471 173.423 174.900 -0.011 0.000 1.450 10 G CA -0.167 44.925 45.100 -0.014 0.000 1.078 10 G HN 0.571 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 0.372 5.012 4.640 -0.000 0.000 0.315 11 D C -0.310 175.984 176.300 -0.009 0.000 1.464 11 D CA -0.416 53.579 54.000 -0.009 0.000 0.982 11 D CB 0.040 40.838 40.800 -0.004 0.000 1.391 11 D HN -0.057 nan 8.370 nan 0.000 0.625 12 T N 0.161 114.712 114.554 -0.005 0.000 2.749 12 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 12 T C -0.400 174.297 174.700 -0.004 0.000 0.936 12 T CA -0.363 61.735 62.100 -0.004 0.000 1.060 12 T CB 0.540 69.408 68.868 -0.001 0.000 0.904 12 T HN 0.312 nan 8.240 nan 0.000 0.500 13 V N 4.183 124.093 119.914 -0.005 0.000 2.925 13 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 13 V C -0.493 175.602 176.094 0.001 0.000 1.104 13 V CA -1.079 61.218 62.300 -0.004 0.000 0.954 13 V CB 2.415 34.231 31.823 -0.013 0.000 1.022 13 V HN 0.799 nan 8.190 nan 0.000 0.427 14 L N 3.489 124.716 121.223 0.007 0.000 2.325 14 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 14 L C -0.923 175.958 176.870 0.018 0.000 1.023 14 L CA -0.492 54.357 54.840 0.013 0.000 0.811 14 L CB 1.920 43.988 42.059 0.015 0.000 1.249 14 L HN 0.478 nan 8.230 nan 0.000 0.431 15 V N 4.936 124.867 119.914 0.028 0.000 2.350 15 V HA 0.437 4.557 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 0.050 62.373 62.300 0.039 0.000 0.860 15 V CB 0.984 32.840 31.823 0.055 0.000 0.990 15 V HN 0.912 nan 8.190 nan 0.000 0.453 16 A N 3.525 126.367 122.820 0.036 0.000 2.545 16 A HA 0.417 4.737 4.320 -0.000 0.000 0.277 16 A C 1.310 178.912 177.584 0.030 0.000 1.301 16 A CA 0.335 52.390 52.037 0.030 0.000 0.935 16 A CB -0.065 18.946 19.000 0.019 0.000 1.093 16 A HN 0.832 nan 8.150 nan 0.000 0.519 17 S N -0.717 115.012 115.700 0.048 0.000 2.305 17 S HA 0.543 5.013 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 0.364 58.594 58.200 0.051 0.000 0.998 17 S CB -0.368 62.879 63.200 0.078 0.000 0.967 17 S HN 0.538 nan 8.310 nan 0.000 0.469 18 G N 0.223 109.062 108.800 0.065 0.000 2.593 18 G HA2 0.177 4.137 3.960 -0.000 0.000 0.212 18 G HA3 0.177 4.137 3.960 -0.000 0.000 0.212 18 G C 0.946 175.857 174.900 0.019 0.000 1.934 18 G CA -0.268 44.855 45.100 0.037 0.000 0.861 18 G HN 0.633 nan 8.290 nan 0.000 0.629 19 K N -0.455 119.950 120.400 0.008 0.000 2.442 19 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 19 K C 0.052 176.356 176.600 -0.494 0.000 1.045 19 K CA 1.045 57.206 56.287 -0.209 0.000 0.937 19 K CB -0.173 32.203 32.500 -0.205 0.000 0.757 19 K HN 0.484 nan 8.250 nan 0.000 0.474 20 Y N 0.870 121.174 120.300 0.006 0.000 2.614 20 Y HA 0.130 4.680 4.550 -0.000 0.000 0.296 20 Y C -0.602 175.301 175.900 0.005 0.000 0.942 20 Y CA -1.138 56.966 58.100 0.006 0.000 1.111 20 Y CB 0.144 38.609 38.460 0.007 0.000 1.182 20 Y HN -0.123 nan 8.280 nan 0.000 0.624 21 K N -0.737 119.711 120.400 0.079 0.000 2.382 21 K HA 0.534 4.854 4.320 -0.000 0.000 0.275 21 K C 1.212 177.840 176.600 0.047 0.000 1.009 21 K CA 0.575 56.894 56.287 0.054 0.000 0.970 21 K CB 0.876 33.389 32.500 0.022 0.000 0.934 21 K HN 0.428 nan 8.250 nan 0.000 0.479 22 G N 1.816 110.641 108.800 0.042 0.000 2.458 22 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.237 22 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.237 22 G C 0.169 175.093 174.900 0.041 0.000 1.113 22 G CA 0.056 45.176 45.100 0.033 0.000 0.655 22 G HN 0.667 nan 8.290 nan 0.000 0.513 23 R N 0.574 121.112 120.500 0.063 0.000 2.583 23 R HA 0.328 4.668 4.340 -0.000 0.000 0.274 23 R C 0.125 176.452 176.300 0.046 0.000 0.998 23 R CA 0.677 56.818 56.100 0.068 0.000 1.081 23 R CB 0.654 31.025 30.300 0.118 0.000 0.940 23 R HN 0.244 nan 8.270 nan 0.000 0.413 24 V N 1.318 121.251 119.914 0.032 0.000 2.667 24 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 24 V C 0.611 176.712 176.094 0.012 0.000 1.048 24 V CA -0.559 61.752 62.300 0.019 0.000 0.928 24 V CB 2.033 33.865 31.823 0.015 0.000 1.004 24 V HN 1.007 nan 8.190 nan 0.000 0.444 25 G N 1.817 110.619 108.800 0.002 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 -1.736 173.158 174.900 -0.011 0.000 1.484 25 G CA -0.850 44.247 45.100 -0.006 0.000 0.813 25 G HN 0.654 nan 8.290 nan 0.000 0.515 26 K N 0.663 121.055 120.400 -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 1.062 33.555 32.500 -0.012 0.000 1.046 26 K HN 0.627 nan 8.250 nan 0.000 0.474 27 V N 2.854 122.752 119.914 -0.026 0.000 2.439 27 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 27 V C 0.814 176.889 176.094 -0.032 0.000 1.040 27 V CA -0.199 62.080 62.300 -0.035 0.000 1.002 27 V CB 0.635 32.432 31.823 -0.043 0.000 1.000 27 V HN 0.933 nan 8.190 nan 0.000 0.477 28 K N 2.234 122.613 120.400 -0.034 0.000 2.323 28 K HA 0.326 4.646 4.320 -0.000 0.000 0.197 28 K C 0.470 177.052 176.600 -0.031 0.000 1.043 28 K CA 0.263 56.532 56.287 -0.029 0.000 0.997 28 K CB 0.463 32.946 32.500 -0.029 0.000 0.807 28 K HN 0.648 nan 8.250 nan 0.000 0.497 29 E N 0.533 120.710 120.200 -0.038 0.000 2.343 29 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 29 E C -2.042 174.528 176.600 -0.050 0.000 0.910 29 E CA -0.905 55.473 56.400 -0.038 0.000 0.757 29 E CB 2.509 32.187 29.700 -0.036 0.000 1.218 29 E HN -0.012 nan 8.360 nan 0.000 0.435 30 V N 4.735 124.623 119.914 -0.044 0.000 2.532 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.294 30 V C -0.680 175.399 176.094 -0.026 0.000 1.036 30 V CA -0.771 61.492 62.300 -0.063 0.000 0.876 30 V CB 1.203 32.984 31.823 -0.070 0.000 1.012 30 V HN 0.652 nan 8.190 nan 0.000 0.432 31 L N 4.703 125.904 121.223 -0.038 0.000 2.270 31 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 31 L C -1.387 175.486 176.870 0.006 0.000 1.059 31 L CA -1.505 53.327 54.840 -0.015 0.000 0.839 31 L CB 0.848 42.894 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 1.141 178.457 177.300 0.028 0.000 1.153 32 P CA 1.468 64.589 63.100 0.035 0.000 0.853 32 P CB 0.346 32.011 31.700 -0.059 0.000 0.788 33 K N 0.526 120.936 120.400 0.017 0.000 2.000 33 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 33 K C 1.926 178.557 176.600 0.052 0.000 1.053 33 K CA 1.833 58.137 56.287 0.028 0.000 0.946 33 K CB -0.348 32.159 32.500 0.011 0.000 0.723 33 K HN 0.179 nan 8.250 nan 0.000 0.446 34 K N -0.136 120.285 120.400 0.036 0.000 2.476 34 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 34 K C -0.718 175.915 176.600 0.055 0.000 1.025 34 K CA -0.177 56.130 56.287 0.032 0.000 1.138 34 K CB -0.088 32.415 32.500 0.005 0.000 0.860 34 K HN 0.189 nan 8.250 nan 0.000 0.515 35 Y N 0.531 120.792 120.300 -0.065 0.000 2.982 35 Y HA -0.391 4.159 4.550 -0.000 0.000 0.192 35 Y C -0.584 175.169 175.900 -0.245 0.000 1.397 35 Y CA 0.052 58.092 58.100 -0.100 0.000 0.844 35 Y CB -0.839 37.536 38.460 -0.141 0.000 1.290 35 Y HN 0.265 nan 8.280 nan 0.000 0.408 36 A N 1.697 124.445 122.820 -0.119 0.000 2.606 36 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 36 A C -0.894 176.608 177.584 -0.137 0.000 1.082 36 A CA -0.298 51.673 52.037 -0.109 0.000 0.685 36 A CB 1.364 20.327 19.000 -0.061 0.000 1.284 36 A HN 1.295 nan 8.150 nan 0.000 0.408 37 V N -1.283 118.567 119.914 -0.106 0.000 2.914 37 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 37 V C -0.869 175.183 176.094 -0.071 0.000 1.084 37 V CA -0.823 61.413 62.300 -0.107 0.000 0.963 37 V CB 1.762 33.507 31.823 -0.129 0.000 1.025 37 V HN 0.759 nan 8.190 nan 0.000 0.432 38 I N 3.370 123.900 120.570 -0.067 0.000 2.382 38 I HA 0.517 4.687 4.170 -0.000 0.000 0.285 38 I C 0.328 176.407 176.117 -0.064 0.000 1.007 38 I CA -0.529 60.732 61.300 -0.065 0.000 1.142 38 I CB 1.577 39.543 38.000 -0.057 0.000 1.289 38 I HN 0.605 nan 8.210 nan 0.000 0.453 39 V N 4.906 124.776 119.914 -0.073 0.000 4.825 39 V HA 0.345 4.465 4.120 -0.000 0.000 0.171 39 V C 0.806 176.856 176.094 -0.073 0.000 1.220 39 V CA 0.018 62.279 62.300 -0.065 0.000 1.426 39 V CB 0.153 31.939 31.823 -0.061 0.000 1.936 39 V HN 0.670 nan 8.190 nan 0.000 0.388 40 E N -0.180 119.967 120.200 -0.089 0.000 2.801 40 E HA 0.255 4.605 4.350 -0.000 0.000 0.212 40 E C 0.916 177.420 176.600 -0.160 0.000 0.963 40 E CA 0.660 57.005 56.400 -0.092 0.000 1.247 40 E CB 0.818 30.491 29.700 -0.046 0.000 1.076 40 E HN 0.575 nan 8.360 nan 0.000 0.504 41 G N 1.167 109.812 108.800 -0.258 0.000 2.535 41 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.210 41 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.210 41 G C 0.532 174.711 174.900 -1.202 0.000 1.593 41 G CA -0.052 44.705 45.100 -0.572 0.000 0.948 41 G HN 0.063 nan 8.290 nan 0.000 0.476 42 V N 2.605 121.866 119.914 -1.088 0.000 2.459 42 V HA 0.044 4.164 4.120 -0.000 0.000 0.255 42 V C -0.615 175.265 176.094 -0.358 0.000 1.015 42 V CA 0.338 62.172 62.300 -0.778 0.000 1.163 42 V CB -0.845 30.830 31.823 -0.246 0.000 1.109 42 V HN 0.353 nan 8.190 nan 0.000 0.473 43 N N 5.313 123.864 118.700 -0.249 0.000 2.696 43 N HA 0.438 5.178 4.740 -0.000 0.000 0.246 43 N C -0.624 174.906 175.510 0.032 0.000 1.057 43 N CA -0.508 52.497 53.050 -0.074 0.000 0.867 43 N CB 1.239 39.692 38.487 -0.058 0.000 1.141 43 N HN 0.318 nan 8.380 nan 0.000 0.517 44 I N 0.504 121.091 120.570 0.029 0.000 2.797 44 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 44 I C 0.715 176.855 176.117 0.037 0.000 0.990 44 I CA -1.052 60.281 61.300 0.054 0.000 1.228 44 I CB 0.990 39.019 38.000 0.047 0.000 1.406 44 I HN -0.027 nan 8.210 nan 0.000 0.534 45 V N 3.750 123.695 119.914 0.051 0.000 2.432 45 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 45 V C 0.463 176.531 176.094 -0.043 0.000 1.046 45 V CA -0.728 61.602 62.300 0.051 0.000 0.945 45 V CB 0.759 32.667 31.823 0.143 0.000 0.992 45 V HN 0.626 nan 8.190 nan 0.000 0.471 46 K N 4.680 125.011 120.400 -0.114 0.000 2.292 46 K HA 0.327 4.647 4.320 -0.000 0.000 0.270 46 K C 0.842 177.120 176.600 -0.536 0.000 1.062 46 K CA -0.534 55.620 56.287 -0.222 0.000 0.916 46 K CB 0.708 33.122 32.500 -0.144 0.000 1.166 46 K HN 0.616 nan 8.250 nan 0.000 0.458 47 K N 2.252 122.221 120.400 -0.718 0.000 2.097 47 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 47 K C 0.745 176.890 176.600 -0.759 0.000 1.050 47 K CA 0.716 56.172 56.287 -1.385 0.000 0.938 47 K CB -0.231 31.873 32.500 -0.661 0.000 0.718 47 K HN 0.615 nan 8.250 nan 0.000 0.442 48 A N 1.533 124.131 122.820 -0.370 0.000 2.616 48 A HA -0.053 4.267 4.320 -0.000 0.000 0.234 48 A C 1.515 179.017 177.584 -0.138 0.000 1.024 48 A CA -0.003 51.922 52.037 -0.186 0.000 0.758 48 A CB 0.052 18.978 19.000 -0.123 0.000 0.939 48 A HN 0.057 nan 8.150 nan 0.000 0.510 49 V N 2.337 122.218 119.914 -0.056 0.000 2.237 49 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 49 V C 1.182 177.272 176.094 -0.007 0.000 1.046 49 V CA 2.331 64.629 62.300 -0.004 0.000 1.007 49 V CB -0.994 30.841 31.823 0.021 0.000 0.638 49 V HN 1.145 nan 8.190 nan 0.000 0.445 50 R N -3.087 117.406 120.500 -0.011 0.000 3.570 50 R HA 0.145 4.485 4.340 -0.000 0.000 0.270 50 R C -0.309 175.989 176.300 -0.004 0.000 0.980 50 R CA 0.352 56.447 56.100 -0.007 0.000 0.944 50 R CB 0.475 30.783 30.300 0.013 0.000 1.278 50 R HN -0.214 nan 8.270 nan 0.000 0.549 51 V N 0.975 120.886 119.914 -0.005 0.000 2.649 51 V HA 0.216 4.336 4.120 -0.000 0.000 0.248 51 V C 0.270 176.369 176.094 0.007 0.000 1.054 51 V CA 1.845 64.144 62.300 -0.003 0.000 1.073 51 V CB 0.075 31.894 31.823 -0.007 0.000 0.699 51 V HN 0.722 nan 8.190 nan 0.000 0.463 52 S N 0.031 115.740 115.700 0.015 0.000 2.420 52 S HA 0.476 4.946 4.470 -0.000 0.000 0.313 52 S C -1.517 173.108 174.600 0.041 0.000 1.079 52 S CA -1.155 57.062 58.200 0.027 0.000 1.104 52 S CB 1.027 64.246 63.200 0.032 0.000 0.969 52 S HN 0.278 nan 8.310 nan 0.000 0.471 53 P HA -0.150 nan 4.420 nan 0.000 0.218 53 P C 0.379 177.709 177.300 0.050 0.000 1.146 53 P CA 1.007 64.128 63.100 0.034 0.000 0.820 53 P CB 0.074 31.787 31.700 0.021 0.000 0.778 54 K N -0.240 120.201 120.400 0.069 0.000 2.524 54 K HA -0.074 4.246 4.320 -0.000 0.000 0.279 54 K C -0.663 176.069 176.600 0.219 0.000 0.993 54 K CA -0.019 56.331 56.287 0.105 0.000 1.030 54 K CB -0.510 32.076 32.500 0.145 0.000 0.891 54 K HN -0.004 nan 8.250 nan 0.000 0.488 55 Y N 1.327 121.628 120.300 0.003 0.000 2.758 55 Y HA -0.215 4.335 4.550 -0.000 0.000 0.065 55 Y C -1.808 174.096 175.900 0.006 0.000 1.918 55 Y CA -0.196 57.906 58.100 0.004 0.000 1.209 55 Y CB -1.112 37.350 38.460 0.003 0.000 1.864 55 Y HN 0.802 nan 8.280 nan 0.000 0.294 56 P HA -0.227 nan 4.420 nan 0.000 0.206 56 P C 0.220 177.566 177.300 0.076 0.000 1.142 56 P CA 1.605 64.739 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 -0.357 119.492 119.800 0.081 0.000 2.286 57 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 57 Q C 1.376 177.423 176.000 0.078 0.000 1.028 57 Q CA 0.736 56.584 55.803 0.075 0.000 0.901 57 Q CB 0.588 29.368 28.738 0.070 0.000 1.183 57 Q HN 0.302 nan 8.270 nan 0.000 0.392 58 G N 1.456 110.292 108.800 0.059 0.000 2.576 58 G HA2 0.369 4.329 3.960 -0.000 0.000 0.210 58 G HA3 0.369 4.329 3.960 -0.000 0.000 0.210 58 G C 0.407 175.325 174.900 0.030 0.000 1.143 58 G CA 0.415 45.538 45.100 0.037 0.000 0.819 58 G HN 0.855 nan 8.290 nan 0.000 0.534 59 G N -1.229 107.600 108.800 0.048 0.000 2.801 59 G HA2 0.006 3.966 3.960 -0.000 0.000 0.648 59 G HA3 0.006 3.966 3.960 -0.000 0.000 0.648 59 G C -0.541 174.407 174.900 0.080 0.000 1.415 59 G CA -0.620 44.522 45.100 0.071 0.000 0.887 59 G HN 0.321 nan 8.290 nan 0.000 0.627 60 F N 3.426 123.382 119.950 0.009 0.000 2.740 60 F HA 0.329 4.856 4.527 -0.000 0.000 0.294 60 F C 1.847 177.652 175.800 0.008 0.000 1.225 60 F CA -0.455 57.550 58.000 0.009 0.000 1.426 60 F CB -0.218 38.788 39.000 0.010 0.000 1.021 60 F HN 0.569 nan 8.300 nan 0.000 0.508 61 I N -0.144 120.488 120.570 0.104 0.000 2.710 61 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 61 I C 0.445 176.593 176.117 0.052 0.000 1.181 61 I CA -0.101 61.245 61.300 0.076 0.000 1.430 61 I CB 0.708 38.727 38.000 0.032 0.000 1.367 61 I HN 0.354 nan 8.210 nan 0.000 0.577 62 E N 5.558 125.800 120.200 0.070 0.000 2.364 62 E HA 0.168 4.518 4.350 -0.000 0.000 0.270 62 E C -0.314 176.300 176.600 0.024 0.000 1.398 62 E CA -0.833 55.600 56.400 0.054 0.000 1.721 62 E CB -0.088 29.662 29.700 0.082 0.000 1.525 62 E HN 0.769 nan 8.360 nan 0.000 0.446 63 K N 0.538 120.940 120.400 0.005 0.000 2.187 63 K HA 0.088 4.408 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 -0.538 55.742 56.287 -0.011 0.000 0.893 63 K CB 0.541 33.031 32.500 -0.017 0.000 1.025 63 K HN -0.126 nan 8.250 nan 0.000 0.500 64 E N -0.031 120.145 120.200 -0.039 0.000 2.442 64 E HA 0.132 4.482 4.350 -0.000 0.000 0.262 64 E C -0.694 175.870 176.600 -0.059 0.000 1.004 64 E CA 0.468 56.830 56.400 -0.063 0.000 0.928 64 E CB 0.817 30.478 29.700 -0.064 0.000 0.937 64 E HN 0.626 nan 8.360 nan 0.000 0.446 65 A N 4.071 126.846 122.820 -0.075 0.000 2.356 65 A HA 0.647 4.967 4.320 -0.000 0.000 0.323 65 A C -2.433 175.117 177.584 -0.057 0.000 1.119 65 A CA -1.859 50.145 52.037 -0.055 0.000 0.790 65 A CB 0.791 19.766 19.000 -0.042 0.000 1.273 65 A HN 0.421 nan 8.150 nan 0.000 0.452 66 P HA 0.336 nan 4.420 nan 0.000 0.267 66 P C -1.032 176.257 177.300 -0.019 0.000 1.200 66 P CA 0.131 63.212 63.100 -0.031 0.000 0.772 66 P CB 0.381 32.069 31.700 -0.020 0.000 0.855 67 L N 2.346 123.562 121.223 -0.012 0.000 2.464 67 L HA 0.344 4.684 4.340 -0.000 0.000 0.266 67 L C -0.612 176.300 176.870 0.070 0.000 0.965 67 L CA -0.838 54.018 54.840 0.027 0.000 0.833 67 L CB 1.212 43.272 42.059 0.000 0.000 1.296 67 L HN 0.415 nan 8.230 nan 0.000 0.405 68 H N 3.583 122.671 119.070 0.031 0.000 3.167 68 H HA 0.052 4.608 4.556 -0.000 0.000 0.306 68 H C 0.648 176.022 175.328 0.077 0.000 0.965 68 H CA 1.039 57.129 56.048 0.070 0.000 1.408 68 H CB 1.243 31.038 29.762 0.056 0.000 1.406 68 H HN 0.798 nan 8.280 nan 0.000 0.576 69 A N 3.886 126.875 122.820 0.281 0.000 2.258 69 A HA -0.050 4.270 4.320 -0.000 0.000 0.206 69 A C 2.149 179.966 177.584 0.388 0.000 1.222 69 A CA 0.926 53.078 52.037 0.191 0.000 0.822 69 A CB -0.169 18.712 19.000 -0.198 0.000 0.804 69 A HN 0.644 nan 8.150 nan 0.000 0.483 70 S N -0.765 115.280 115.700 0.575 0.000 2.483 70 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 70 S C 1.677 176.323 174.600 0.077 0.000 1.030 70 S CA 0.790 59.128 58.200 0.231 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 1.186 121.631 120.400 0.076 0.000 2.356 71 K HA 0.169 4.489 4.320 -0.000 0.000 0.195 71 K C 0.421 177.046 176.600 0.041 0.000 1.037 71 K CA 0.247 56.554 56.287 0.034 0.000 1.014 71 K CB 0.629 33.146 32.500 0.027 0.000 0.815 71 K HN 0.422 nan 8.250 nan 0.000 0.507 72 V N -0.069 119.875 119.914 0.050 0.000 2.686 72 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 72 V C -0.284 175.824 176.094 0.023 0.000 1.057 72 V CA -0.884 61.431 62.300 0.025 0.000 1.012 72 V CB 1.175 33.000 31.823 0.003 0.000 1.006 72 V HN 0.068 nan 8.190 nan 0.000 0.477 73 R N 3.584 124.093 120.500 0.015 0.000 2.621 73 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 73 R C -2.875 173.431 176.300 0.010 0.000 0.998 73 R CA -1.870 54.240 56.100 0.016 0.000 0.895 73 R CB 2.771 33.082 30.300 0.018 0.000 1.195 73 R HN 0.589 nan 8.270 nan 0.000 0.450 74 P HA 0.172 nan 4.420 nan 0.000 0.270 74 P C -0.572 176.733 177.300 0.009 0.000 1.223 74 P CA 0.058 63.163 63.100 0.008 0.000 0.785 74 P CB 1.303 33.010 31.700 0.012 0.000 0.923 75 I N -0.664 119.910 120.570 0.007 0.000 3.229 75 I HA 0.476 4.646 4.170 -0.000 0.000 0.313 75 I C -1.130 174.991 176.117 0.006 0.000 1.317 75 I CA -0.567 60.737 61.300 0.007 0.000 0.940 75 I CB 1.910 39.914 38.000 0.007 0.000 1.315 75 I HN 0.442 nan 8.210 nan 0.000 0.484 76 C N 1.512 120.816 119.300 0.006 0.000 3.175 76 C HA 0.451 4.911 4.460 -0.000 0.000 0.375 76 C C -1.515 173.477 174.990 0.005 0.000 2.777 76 C CA -0.367 58.654 59.018 0.005 0.000 1.221 76 C CB 1.302 29.046 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 0.078 177.381 177.300 0.004 0.000 1.163 77 P CA 1.710 64.812 63.100 0.004 0.000 0.894 77 P CB -0.364 31.338 31.700 0.003 0.000 0.791 78 A N 0.114 122.936 122.820 0.005 0.000 2.388 78 A HA 0.281 4.601 4.320 -0.000 0.000 0.257 78 A C 0.632 178.219 177.584 0.006 0.000 1.095 78 A CA -0.375 51.665 52.037 0.005 0.000 0.791 78 A CB -0.345 18.658 19.000 0.005 0.000 1.029 78 A HN 0.466 nan 8.150 nan 0.000 0.489 79 C N 1.348 120.651 119.300 0.006 0.000 2.322 79 C HA 0.712 5.172 4.460 -0.000 0.000 0.343 79 C C 0.900 175.895 174.990 0.008 0.000 1.190 79 C CA -0.267 58.755 59.018 0.007 0.000 1.704 79 C CB -1.040 26.704 27.740 0.007 0.000 2.293 79 C HN 2.375 nan 8.230 nan 0.000 0.523 80 G N 3.636 112.442 108.800 0.009 0.000 2.940 80 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.273 80 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.273 80 G C -0.856 174.050 174.900 0.010 0.000 1.030 80 G CA -0.606 44.500 45.100 0.010 0.000 1.066 80 G HN 0.958 nan 8.290 nan 0.000 0.466 81 K N 2.396 122.803 120.400 0.011 0.000 2.426 81 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 81 K C -2.347 174.262 176.600 0.015 0.000 0.941 81 K CA -2.035 54.259 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 0.105 nan 4.420 nan 0.000 0.275 82 P C -0.779 176.534 177.300 0.021 0.000 1.270 82 P CA -0.364 62.748 63.100 0.020 0.000 0.791 82 P CB 0.467 32.178 31.700 0.018 0.000 1.089 83 T N 1.118 115.687 114.554 0.025 0.000 2.794 83 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 83 T C -0.061 174.653 174.700 0.024 0.000 0.987 83 T CA -0.552 61.563 62.100 0.025 0.000 0.993 83 T CB 0.703 69.590 68.868 0.032 0.000 0.939 83 T HN 0.235 nan 8.240 nan 0.000 0.449 84 R N 1.066 121.579 120.500 0.021 0.000 2.750 84 R HA 0.727 5.067 4.340 -0.000 0.000 0.281 84 R C -1.070 175.242 176.300 0.020 0.000 0.972 84 R CA -1.000 55.112 56.100 0.020 0.000 0.912 84 R CB 2.130 32.441 30.300 0.017 0.000 1.187 84 R HN 0.535 nan 8.270 nan 0.000 0.464 85 V N -0.350 119.576 119.914 0.020 0.000 2.409 85 V HA 0.594 4.714 4.120 -0.000 0.000 0.291 85 V C -0.421 175.685 176.094 0.020 0.000 1.020 85 V CA -0.887 61.424 62.300 0.019 0.000 0.848 85 V CB 1.507 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 4.723 125.236 120.500 0.022 0.000 2.337 86 R HA 0.440 4.780 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 -0.642 55.474 56.100 0.026 0.000 0.840 86 R CB 1.323 31.639 30.300 0.027 0.000 1.164 86 R HN 0.973 nan 8.270 nan 0.000 0.472 87 K N 4.807 125.224 120.400 0.028 0.000 2.453 87 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 87 K C 0.069 176.699 176.600 0.050 0.000 1.045 87 K CA -0.380 55.925 56.287 0.030 0.000 1.059 87 K CB 0.708 33.219 32.500 0.019 0.000 0.901 87 K HN 0.350 nan 8.250 nan 0.000 0.475 88 K N 1.963 122.398 120.400 0.059 0.000 2.412 88 K HA -0.098 4.222 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 0.940 57.288 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 0.117 120.068 119.950 0.001 0.000 2.746 89 F HA 0.207 4.734 4.527 -0.000 0.000 0.320 89 F C 1.049 176.849 175.800 0.000 0.000 1.097 89 F CA -0.212 57.789 58.000 0.001 0.000 1.195 89 F CB 0.371 39.371 39.000 0.001 0.000 1.056 89 F HN 0.310 nan 8.300 nan 0.000 0.562 90 L N -4.475 116.755 121.223 0.013 0.000 3.160 90 L HA 0.406 4.746 4.340 -0.000 0.000 0.335 90 L C 0.259 177.122 176.870 -0.012 0.000 1.008 90 L CA -0.201 54.613 54.840 -0.043 0.000 1.459 90 L CB -0.095 41.969 42.059 0.008 0.000 2.451 90 L HN -0.307 nan 8.230 nan 0.000 0.588 91 E N 1.340 121.552 120.200 0.021 0.000 2.989 91 E HA 0.423 4.773 4.350 -0.000 0.000 0.182 91 E C -0.873 175.737 176.600 0.017 0.000 0.730 91 E CA -0.565 55.844 56.400 0.016 0.000 1.204 91 E CB 0.366 30.080 29.700 0.023 0.000 1.863 91 E HN 0.141 nan 8.360 nan 0.000 0.366 92 N N 0.114 118.825 118.700 0.018 0.000 2.653 92 N HA 0.299 5.039 4.740 -0.000 0.000 0.261 92 N C -1.072 174.449 175.510 0.018 0.000 1.216 92 N CA -0.081 52.979 53.050 0.017 0.000 0.784 92 N CB 0.997 39.490 38.487 0.009 0.000 1.327 92 N HN 0.449 nan 8.380 nan 0.000 0.539 93 G N 1.146 109.960 108.800 0.024 0.000 2.509 93 G HA2 0.588 4.548 3.960 -0.000 0.000 0.328 93 G HA3 0.588 4.548 3.960 -0.000 0.000 0.328 93 G C -0.960 173.952 174.900 0.020 0.000 1.194 93 G CA -0.721 44.392 45.100 0.022 0.000 0.967 93 G HN 0.521 nan 8.290 nan 0.000 0.488 94 K N 0.391 120.802 120.400 0.018 0.000 2.376 94 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 94 K C -0.849 175.761 176.600 0.017 0.000 0.939 94 K CA -0.869 55.429 56.287 0.018 0.000 0.809 94 K CB 2.541 35.053 32.500 0.019 0.000 1.121 94 K HN 0.251 nan 8.250 nan 0.000 0.425 95 K N 3.787 124.198 120.400 0.017 0.000 2.138 95 K HA 0.345 4.665 4.320 -0.000 0.000 0.263 95 K C 0.668 177.277 176.600 0.015 0.000 0.965 95 K CA -0.858 55.438 56.287 0.015 0.000 0.868 95 K CB 1.211 33.720 32.500 0.014 0.000 1.083 95 K HN 0.673 nan 8.250 nan 0.000 0.443 96 I N -1.081 119.497 120.570 0.013 0.000 2.968 96 I HA 0.056 4.226 4.170 -0.000 0.000 0.200 96 I C 1.992 178.117 176.117 0.012 0.000 1.327 96 I CA -0.476 60.831 61.300 0.013 0.000 0.725 96 I CB 0.144 38.151 38.000 0.011 0.000 1.758 96 I HN 0.704 nan 8.210 nan 0.000 0.997 97 R N 0.227 120.734 120.500 0.012 0.000 2.168 97 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 97 R C 1.263 177.569 176.300 0.010 0.000 1.123 97 R CA 3.020 59.127 56.100 0.011 0.000 0.928 97 R CB -0.309 29.997 30.300 0.010 0.000 0.873 97 R HN 0.641 nan 8.270 nan 0.000 0.434 98 V N -0.292 119.627 119.914 0.008 0.000 3.355 98 V HA 0.224 4.344 4.120 -0.000 0.000 0.330 98 V C -0.871 175.227 176.094 0.006 0.000 1.479 98 V CA -0.390 61.914 62.300 0.007 0.000 1.150 98 V CB 0.445 32.271 31.823 0.006 0.000 1.044 98 V HN 0.518 nan 8.190 nan 0.000 0.501 99 C N 0.092 119.396 119.300 0.007 0.000 3.277 99 C HA 0.917 5.377 4.460 -0.000 0.000 0.367 99 C C 0.540 175.534 174.990 0.007 0.000 1.949 99 C CA -0.413 58.609 59.018 0.006 0.000 1.428 99 C CB 1.290 29.033 27.740 0.005 0.000 2.409 99 C HN 0.525 nan 8.230 nan 0.000 0.460 100 A N 0.616 123.439 122.820 0.005 0.000 2.304 100 A HA 0.669 4.989 4.320 -0.000 0.000 0.301 100 A C -0.116 177.472 177.584 0.007 0.000 1.132 100 A CA 0.118 52.159 52.037 0.006 0.000 0.819 100 A CB 0.262 19.265 19.000 0.004 0.000 1.094 100 A HN 1.026 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