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 2gtc_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVTTTSGIQG KEIIEYIDIV NGEAIXGANI VRDLFASVRD VVGGRAGSYE DATA SEQUENCE SKLKEARDIA XDEXKELAKQ KGANAIVGVD VDYEVVRDGX LXVAVSGTAV DATA SEQUENCE RI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 3 V N 1.664 121.575 119.914 -0.005 0.000 2.495 3 V HA 0.946 5.065 4.120 -0.001 0.000 0.298 3 V C -0.472 175.622 176.094 -0.000 0.000 1.031 3 V CA -0.292 62.006 62.300 -0.003 0.000 0.871 3 V CB 1.693 33.514 31.823 -0.002 0.000 0.988 3 V HN 0.819 nan 8.190 nan 0.000 0.432 4 T N 1.931 116.486 114.554 0.001 0.000 2.956 4 T HA 0.471 4.820 4.350 -0.001 0.000 0.312 4 T C 0.748 175.453 174.700 0.008 0.000 1.151 4 T CA 0.381 62.484 62.100 0.005 0.000 1.024 4 T CB 1.946 70.817 68.868 0.004 0.000 1.140 4 T HN 1.230 nan 8.240 nan 0.000 0.473 5 T N 0.375 114.935 114.554 0.010 0.000 3.129 5 T HA 0.184 4.534 4.350 -0.001 0.000 0.251 5 T C 1.070 175.779 174.700 0.014 0.000 1.117 5 T CA 0.557 62.664 62.100 0.012 0.000 1.034 5 T CB -0.634 68.242 68.868 0.013 0.000 0.968 5 T HN 0.780 nan 8.240 nan 0.000 0.526 6 T N -0.897 113.666 114.554 0.014 0.000 2.816 6 T HA 0.402 4.751 4.350 -0.001 0.000 0.282 6 T C 1.090 175.804 174.700 0.023 0.000 0.993 6 T CA -0.593 61.518 62.100 0.017 0.000 0.994 6 T CB 1.324 70.201 68.868 0.014 0.000 1.025 6 T HN 0.001 nan 8.240 nan 0.000 0.529 7 S N 0.115 115.832 115.700 0.028 0.000 2.558 7 S HA 0.392 4.862 4.470 -0.001 0.000 0.217 7 S C 0.865 175.496 174.600 0.051 0.000 0.975 7 S CA 0.027 58.253 58.200 0.044 0.000 0.912 7 S CB -0.228 62.999 63.200 0.045 0.000 0.776 7 S HN 1.103 nan 8.310 nan 0.000 0.526 8 G N 0.298 109.117 108.800 0.032 0.000 2.708 8 G HA2 0.665 4.625 3.960 -0.001 0.000 0.289 8 G HA3 0.665 4.625 3.960 -0.001 0.000 0.289 8 G C -1.595 173.309 174.900 0.007 0.000 1.416 8 G CA -0.743 44.371 45.100 0.022 0.000 0.829 8 G HN 0.200 nan 8.290 nan 0.000 0.480 9 I N 1.451 122.020 120.570 -0.002 0.000 2.464 9 I HA 0.203 4.373 4.170 -0.001 0.000 0.277 9 I C 0.335 176.450 176.117 -0.004 0.000 1.040 9 I CA -0.397 60.899 61.300 -0.007 0.000 1.153 9 I CB 1.553 39.542 38.000 -0.017 0.000 1.274 9 I HN 0.388 nan 8.210 nan 0.000 0.469 10 Q N 3.867 123.667 119.800 0.000 0.000 2.304 10 Q HA 0.005 4.345 4.340 -0.001 0.000 0.315 10 Q C 1.367 177.366 176.000 -0.001 0.000 1.075 10 Q CA 1.494 57.298 55.803 0.002 0.000 0.988 10 Q CB 0.496 29.236 28.738 0.003 0.000 1.146 10 Q HN 1.018 nan 8.270 nan 0.000 0.383 11 G N 2.386 111.186 108.800 -0.000 0.000 2.304 11 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.252 11 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.252 11 G C 0.150 175.047 174.900 -0.005 0.000 1.014 11 G CA 0.129 45.228 45.100 -0.002 0.000 0.619 11 G HN 0.433 nan 8.290 nan 0.000 0.525 12 K N 1.317 121.712 120.400 -0.009 0.000 2.130 12 K HA 0.574 4.893 4.320 -0.001 0.000 0.268 12 K C -0.046 176.543 176.600 -0.018 0.000 0.983 12 K CA -0.361 55.916 56.287 -0.016 0.000 0.893 12 K CB 1.439 33.926 32.500 -0.022 0.000 1.066 12 K HN 0.480 nan 8.250 nan 0.000 0.450 13 E N 1.814 122.001 120.200 -0.022 0.000 2.191 13 E HA 0.331 4.680 4.350 -0.001 0.000 0.274 13 E C -0.430 176.136 176.600 -0.057 0.000 0.948 13 E CA -0.665 55.721 56.400 -0.024 0.000 0.802 13 E CB 1.481 31.176 29.700 -0.008 0.000 1.137 13 E HN 0.372 nan 8.360 nan 0.000 0.397 14 I N 4.458 124.977 120.570 -0.085 0.000 2.352 14 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 14 I C 0.861 176.889 176.117 -0.147 0.000 1.036 14 I CA 0.230 61.410 61.300 -0.201 0.000 1.336 14 I CB 0.630 38.367 38.000 -0.437 0.000 1.407 14 I HN 0.580 nan 8.210 nan 0.000 0.497 15 I N 4.337 124.827 120.570 -0.133 0.000 3.462 15 I HA 0.161 4.331 4.170 -0.001 0.000 0.290 15 I C 0.698 176.784 176.117 -0.050 0.000 1.236 15 I CA 0.512 61.776 61.300 -0.060 0.000 1.418 15 I CB 0.217 38.193 38.000 -0.041 0.000 1.102 15 I HN 0.591 nan 8.210 nan 0.000 0.441 16 E N 0.165 120.282 120.200 -0.138 0.000 2.311 16 E HA 0.267 4.616 4.350 -0.001 0.000 0.281 16 E C -1.631 174.855 176.600 -0.191 0.000 0.905 16 E CA -0.594 55.764 56.400 -0.071 0.000 0.778 16 E CB 1.415 31.093 29.700 -0.037 0.000 1.240 16 E HN 0.004 nan 8.360 nan 0.000 0.410 17 Y N 4.884 125.183 120.300 -0.002 0.000 2.700 17 Y HA 0.285 4.835 4.550 0.000 0.000 0.333 17 Y C 0.990 176.889 175.900 -0.002 0.000 1.036 17 Y CA -0.286 57.812 58.100 -0.002 0.000 1.287 17 Y CB 0.317 38.776 38.460 -0.002 0.000 1.132 17 Y HN 0.569 nan 8.280 nan 0.000 0.510 18 I N 0.638 121.255 120.570 0.079 0.000 2.233 18 I HA -0.091 4.079 4.170 -0.001 0.000 0.243 18 I C 0.387 176.535 176.117 0.052 0.000 1.093 18 I CA 1.389 62.718 61.300 0.049 0.000 1.380 18 I CB 0.310 38.318 38.000 0.014 0.000 1.067 18 I HN 0.464 nan 8.210 nan 0.000 0.413 19 D N -1.323 119.109 120.400 0.053 0.000 2.728 19 D HA 0.340 4.980 4.640 -0.001 0.000 0.249 19 D C -1.081 175.244 176.300 0.041 0.000 1.225 19 D CA -0.572 53.453 54.000 0.041 0.000 0.748 19 D CB 1.424 42.238 40.800 0.024 0.000 1.326 19 D HN -0.147 nan 8.370 nan 0.000 0.426 20 I N 1.390 121.979 120.570 0.033 0.000 2.588 20 I HA 0.282 4.451 4.170 -0.001 0.000 0.283 20 I C 0.413 176.538 176.117 0.014 0.000 1.119 20 I CA -0.168 61.147 61.300 0.024 0.000 1.419 20 I CB 0.821 38.832 38.000 0.018 0.000 1.394 20 I HN 0.189 nan 8.210 nan 0.000 0.562 21 V N 3.569 123.488 119.914 0.010 0.000 3.001 21 V HA 0.674 4.793 4.120 -0.001 0.000 0.314 21 V C -0.656 175.437 176.094 -0.002 0.000 1.099 21 V CA -0.797 61.505 62.300 0.003 0.000 0.989 21 V CB 2.051 33.876 31.823 0.003 0.000 1.040 21 V HN 0.742 nan 8.190 nan 0.000 0.434 22 N N 0.635 119.332 118.700 -0.005 0.000 2.455 22 N HA 0.791 5.530 4.740 -0.001 0.000 0.278 22 N C -0.684 174.819 175.510 -0.012 0.000 1.291 22 N CA -0.244 52.799 53.050 -0.011 0.000 0.780 22 N CB 2.762 41.241 38.487 -0.012 0.000 1.520 22 N HN 1.221 nan 8.380 nan 0.000 0.486 23 G N 0.243 109.032 108.800 -0.018 0.000 2.706 23 G HA2 0.605 4.564 3.960 -0.001 0.000 0.297 23 G HA3 0.605 4.564 3.960 -0.001 0.000 0.297 23 G C -1.505 173.382 174.900 -0.021 0.000 1.403 23 G CA -0.342 44.749 45.100 -0.015 0.000 0.954 23 G HN 0.457 nan 8.290 nan 0.000 0.500 24 E N -0.818 119.374 120.200 -0.014 0.000 2.429 24 E HA 0.840 5.189 4.350 -0.001 0.000 0.276 24 E C -0.473 176.127 176.600 -0.000 0.000 0.953 24 E CA -0.714 55.678 56.400 -0.013 0.000 0.787 24 E CB 2.429 32.122 29.700 -0.012 0.000 1.307 24 E HN 1.069 nan 8.360 nan 0.000 0.458 25 A N 0.899 123.724 122.820 0.008 0.000 2.589 25 A HA 0.739 5.059 4.320 -0.001 0.000 0.296 25 A C -1.270 176.333 177.584 0.032 0.000 1.062 25 A CA -0.518 51.532 52.037 0.022 0.000 0.686 25 A CB 0.848 19.866 19.000 0.031 0.000 1.282 25 A HN 0.506 nan 8.150 nan 0.000 0.404 29 A N 0.179 123.014 122.820 0.026 0.000 1.933 29 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 29 A C 2.041 179.647 177.584 0.037 0.000 1.175 29 A CA 2.439 54.488 52.037 0.021 0.000 0.628 29 A CB -0.470 18.537 19.000 0.011 0.000 0.814 29 A HN 0.772 nan 8.150 nan 0.000 0.444 30 N N 0.086 118.810 118.700 0.040 0.000 2.171 30 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 30 N C 1.467 177.017 175.510 0.068 0.000 1.021 30 N CA 1.535 54.613 53.050 0.046 0.000 0.854 30 N CB -0.232 38.276 38.487 0.035 0.000 0.994 30 N HN 0.309 nan 8.380 nan 0.000 0.426 31 I N 0.871 121.489 120.570 0.080 0.000 2.179 31 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 31 I C 2.241 178.472 176.117 0.191 0.000 1.088 31 I CA 1.090 62.456 61.300 0.110 0.000 1.357 31 I CB -1.456 36.608 38.000 0.108 0.000 1.051 31 I HN 0.185 nan 8.210 nan 0.000 0.409 32 V N -1.231 118.812 119.914 0.214 0.000 2.809 32 V HA -0.072 4.047 4.120 -0.001 0.000 0.256 32 V C 2.540 178.796 176.094 0.269 0.000 1.080 32 V CA 1.108 63.609 62.300 0.336 0.000 1.102 32 V CB -0.937 30.902 31.823 0.027 0.000 0.705 32 V HN 0.281 nan 8.190 nan 0.000 0.475 33 R N 0.121 120.705 120.500 0.141 0.000 2.115 33 R HA -0.106 4.234 4.340 -0.001 0.000 0.230 33 R C 1.794 178.158 176.300 0.108 0.000 1.111 33 R CA 1.971 58.127 56.100 0.093 0.000 0.976 33 R CB -0.040 30.293 30.300 0.055 0.000 0.870 33 R HN 0.656 nan 8.270 nan 0.000 0.445 34 D N -0.583 119.886 120.400 0.115 0.000 2.525 34 D HA 0.000 4.640 4.640 -0.001 0.000 0.248 34 D C 1.925 178.263 176.300 0.064 0.000 1.000 34 D CA 0.331 54.377 54.000 0.076 0.000 0.923 34 D CB 0.106 40.936 40.800 0.050 0.000 1.101 34 D HN 0.159 nan 8.370 nan 0.000 0.493 35 L N 0.128 121.384 121.223 0.056 0.000 2.201 35 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 35 L C 2.111 178.867 176.870 -0.191 0.000 1.105 35 L CA 0.979 55.774 54.840 -0.076 0.000 0.775 35 L CB -0.278 41.688 42.059 -0.155 0.000 0.913 35 L HN -0.050 nan 8.230 nan 0.000 0.440 36 F N -0.606 119.347 119.950 0.004 0.000 2.374 36 F HA 0.096 4.622 4.527 -0.001 0.000 0.291 36 F C 2.557 178.325 175.800 -0.053 0.000 1.084 36 F CA 0.687 58.639 58.000 -0.080 0.000 1.413 36 F CB -0.622 38.298 39.000 -0.133 0.000 1.099 36 F HN -0.091 nan 8.300 nan 0.000 0.534 37 A N -0.518 122.388 122.820 0.143 0.000 2.015 37 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 37 A C 2.260 179.871 177.584 0.045 0.000 1.163 37 A CA 1.718 53.800 52.037 0.074 0.000 0.646 37 A CB -0.963 18.074 19.000 0.061 0.000 0.806 37 A HN 0.279 nan 8.150 nan 0.000 0.448 38 S N -0.519 115.205 115.700 0.039 0.000 2.440 38 S HA -0.041 4.429 4.470 -0.001 0.000 0.238 38 S C 0.811 175.427 174.600 0.027 0.000 1.010 38 S CA 0.625 58.840 58.200 0.025 0.000 0.972 38 S CB -0.457 62.752 63.200 0.016 0.000 0.774 38 S HN 0.321 nan 8.310 nan 0.000 0.501 39 V N 2.544 122.477 119.914 0.032 0.000 2.585 39 V HA 0.166 4.286 4.120 -0.001 0.000 0.296 39 V C 1.223 177.332 176.094 0.025 0.000 1.035 39 V CA 0.324 62.645 62.300 0.035 0.000 1.084 39 V CB 0.889 32.725 31.823 0.021 0.000 0.953 39 V HN 0.260 nan 8.190 nan 0.000 0.483 40 R N 1.580 122.095 120.500 0.024 0.000 2.492 40 R HA 0.223 4.563 4.340 -0.001 0.000 0.219 40 R C 0.275 176.584 176.300 0.015 0.000 0.886 40 R CA 0.056 56.166 56.100 0.017 0.000 1.003 40 R CB 0.462 30.770 30.300 0.014 0.000 1.345 40 R HN 0.794 nan 8.270 nan 0.000 0.631 41 D N -0.615 119.797 120.400 0.019 0.000 2.482 41 D HA 0.219 4.858 4.640 -0.001 0.000 0.223 41 D C -0.603 175.710 176.300 0.022 0.000 1.262 41 D CA -0.273 53.738 54.000 0.017 0.000 1.125 41 D CB 1.077 41.886 40.800 0.016 0.000 1.196 41 D HN -0.306 nan 8.370 nan 0.000 0.594 42 V N 1.687 121.615 119.914 0.024 0.000 2.318 42 V HA 0.368 4.488 4.120 -0.001 0.000 0.271 42 V C -0.404 175.718 176.094 0.047 0.000 1.030 42 V CA -0.573 61.746 62.300 0.031 0.000 0.844 42 V CB 1.067 32.904 31.823 0.024 0.000 1.015 42 V HN 0.212 nan 8.190 nan 0.000 0.460 43 V N 4.735 124.696 119.914 0.078 0.000 2.384 43 V HA 0.653 4.773 4.120 -0.001 0.000 0.287 43 V C 0.934 177.127 176.094 0.166 0.000 1.020 43 V CA -0.316 62.050 62.300 0.110 0.000 0.850 43 V CB 1.423 33.331 31.823 0.142 0.000 0.987 43 V HN 0.849 nan 8.190 nan 0.000 0.436 44 G N 2.906 111.755 108.800 0.082 0.000 2.621 44 G HA2 0.446 4.406 3.960 -0.001 0.000 0.271 44 G HA3 0.446 4.406 3.960 -0.001 0.000 0.271 44 G C 1.062 175.932 174.900 -0.050 0.000 1.236 44 G CA 0.148 45.283 45.100 0.059 0.000 0.958 44 G HN 0.898 nan 8.290 nan 0.000 0.512 45 G N -0.463 108.288 108.800 -0.082 0.000 2.394 45 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.215 45 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.215 45 G C 1.880 176.633 174.900 -0.245 0.000 1.165 45 G CA 0.608 45.561 45.100 -0.245 0.000 0.784 45 G HN 0.535 nan 8.290 nan 0.000 0.535 46 R N 1.123 121.542 120.500 -0.135 0.000 2.080 46 R HA 0.035 4.374 4.340 -0.001 0.000 0.236 46 R C 2.922 179.141 176.300 -0.134 0.000 1.137 46 R CA 1.708 57.740 56.100 -0.112 0.000 0.943 46 R CB -0.705 29.556 30.300 -0.066 0.000 0.846 46 R HN 0.318 nan 8.270 nan 0.000 0.431 47 A N 0.856 123.604 122.820 -0.120 0.000 1.897 47 A HA 0.109 4.429 4.320 -0.001 0.000 0.215 47 A C 1.498 178.995 177.584 -0.144 0.000 1.181 47 A CA 1.110 53.086 52.037 -0.101 0.000 0.620 47 A CB -1.070 17.895 19.000 -0.058 0.000 0.821 47 A HN 0.397 nan 8.150 nan 0.000 0.443 48 G N -0.959 107.699 108.800 -0.236 0.000 2.636 48 G HA2 0.334 4.293 3.960 -0.001 0.000 0.246 48 G HA3 0.334 4.293 3.960 -0.001 0.000 0.246 48 G C 0.863 175.546 174.900 -0.363 0.000 1.216 48 G CA 0.398 45.318 45.100 -0.301 0.000 0.854 48 G HN 0.639 nan 8.290 nan 0.000 0.572 49 S N -0.709 114.848 115.700 -0.238 0.000 2.575 49 S HA -0.031 4.438 4.470 -0.001 0.000 0.215 49 S C 1.518 175.986 174.600 -0.221 0.000 0.966 49 S CA 0.520 58.606 58.200 -0.190 0.000 0.911 49 S CB -0.321 62.822 63.200 -0.096 0.000 0.780 49 S HN 0.816 nan 8.310 nan 0.000 0.514 50 Y N 0.370 120.502 120.300 -0.281 0.000 2.544 50 Y HA 0.409 4.959 4.550 -0.001 0.000 0.286 50 Y C 2.083 177.830 175.900 -0.256 0.000 1.141 50 Y CA 0.214 58.042 58.100 -0.454 0.000 1.299 50 Y CB -0.206 37.667 38.460 -0.979 0.000 1.030 50 Y HN 0.124 nan 8.280 nan 0.000 0.543 51 E N 1.282 121.205 120.200 -0.462 0.000 2.076 51 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 51 E C 2.264 178.813 176.600 -0.085 0.000 0.979 51 E CA 1.311 57.554 56.400 -0.262 0.000 0.807 51 E CB -0.001 29.477 29.700 -0.371 0.000 0.761 51 E HN 0.624 nan 8.360 nan 0.000 0.454 52 S N 0.668 116.310 115.700 -0.097 0.000 2.399 52 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 52 S C 1.861 176.464 174.600 0.005 0.000 1.022 52 S CA 0.683 58.859 58.200 -0.040 0.000 0.983 52 S CB -0.080 63.091 63.200 -0.048 0.000 0.803 52 S HN 0.051 nan 8.310 nan 0.000 0.480 53 K N 0.816 121.225 120.400 0.016 0.000 2.031 53 K HA 0.137 4.457 4.320 -0.001 0.000 0.205 53 K C 2.147 178.814 176.600 0.111 0.000 1.049 53 K CA 0.865 57.189 56.287 0.061 0.000 0.939 53 K CB -0.817 31.725 32.500 0.071 0.000 0.717 53 K HN 0.375 nan 8.250 nan 0.000 0.438 54 L N 2.149 123.463 121.223 0.151 0.000 2.012 54 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 54 L C 2.396 179.367 176.870 0.168 0.000 1.073 54 L CA 1.924 56.892 54.840 0.214 0.000 0.748 54 L CB -0.457 41.770 42.059 0.280 0.000 0.891 54 L HN 0.056 nan 8.230 nan 0.000 0.431 55 K N -0.583 119.883 120.400 0.110 0.000 2.097 55 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 55 K C 2.131 178.774 176.600 0.070 0.000 1.049 55 K CA 1.662 58.000 56.287 0.085 0.000 0.933 55 K CB -0.197 32.330 32.500 0.044 0.000 0.717 55 K HN 0.508 nan 8.250 nan 0.000 0.442 56 E N -0.213 120.024 120.200 0.061 0.000 2.051 56 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 56 E C 1.789 178.424 176.600 0.058 0.000 0.991 56 E CA 1.255 57.685 56.400 0.050 0.000 0.799 56 E CB -0.191 29.534 29.700 0.042 0.000 0.748 56 E HN 0.445 nan 8.360 nan 0.000 0.449 57 A N 1.076 123.943 122.820 0.079 0.000 1.933 57 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 57 A C 2.166 179.793 177.584 0.071 0.000 1.175 57 A CA 1.590 53.674 52.037 0.079 0.000 0.628 57 A CB -0.521 18.542 19.000 0.106 0.000 0.814 57 A HN 0.213 nan 8.150 nan 0.000 0.444 58 R N -0.437 120.118 120.500 0.092 0.000 2.092 58 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 58 R C 1.253 177.577 176.300 0.040 0.000 1.119 58 R CA 1.653 57.796 56.100 0.071 0.000 0.970 58 R CB -0.204 30.166 30.300 0.117 0.000 0.864 58 R HN 0.448 nan 8.270 nan 0.000 0.440 59 D N 0.262 120.687 120.400 0.042 0.000 2.183 59 D HA -0.103 4.537 4.640 -0.001 0.000 0.203 59 D C 1.904 178.216 176.300 0.020 0.000 0.969 59 D CA 0.998 55.014 54.000 0.027 0.000 0.842 59 D CB -0.003 40.812 40.800 0.027 0.000 0.957 59 D HN 0.311 nan 8.370 nan 0.000 0.484 60 I N 1.559 122.143 120.570 0.023 0.000 2.179 60 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 60 I C 1.590 177.714 176.117 0.011 0.000 1.088 60 I CA 0.455 61.765 61.300 0.018 0.000 1.357 60 I CB -0.322 37.691 38.000 0.023 0.000 1.051 60 I HN -0.108 nan 8.210 nan 0.000 0.409 67 E N 2.085 122.284 120.200 -0.002 0.000 2.077 67 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 67 E C 1.775 178.373 176.600 -0.002 0.000 0.989 67 E CA 1.303 57.702 56.400 -0.002 0.000 0.800 67 E CB -0.055 29.645 29.700 -0.000 0.000 0.746 67 E HN 0.167 nan 8.360 nan 0.000 0.452 68 L N 0.280 121.502 121.223 -0.002 0.000 2.017 68 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 68 L C 2.234 179.103 176.870 -0.002 0.000 1.073 68 L CA 2.274 57.113 54.840 -0.001 0.000 0.745 68 L CB -1.178 40.881 42.059 -0.001 0.000 0.894 68 L HN 0.216 nan 8.230 nan 0.000 0.432 69 A N -0.701 122.117 122.820 -0.003 0.000 1.877 69 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 69 A C 2.462 180.043 177.584 -0.006 0.000 1.186 69 A CA 2.029 54.063 52.037 -0.004 0.000 0.620 69 A CB -0.647 18.350 19.000 -0.006 0.000 0.822 69 A HN 0.492 nan 8.150 nan 0.000 0.443 70 K N -0.785 119.611 120.400 -0.006 0.000 2.057 70 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 70 K C 1.779 178.376 176.600 -0.005 0.000 1.049 70 K CA 1.503 57.786 56.287 -0.007 0.000 0.931 70 K CB -0.156 32.340 32.500 -0.006 0.000 0.714 70 K HN 0.404 nan 8.250 nan 0.000 0.440 71 Q N 0.375 120.173 119.800 -0.003 0.000 2.488 71 Q HA -0.062 4.277 4.340 -0.001 0.000 0.211 71 Q C 0.992 176.991 176.000 -0.002 0.000 0.967 71 Q CA 0.903 56.704 55.803 -0.002 0.000 0.926 71 Q CB 0.300 29.038 28.738 -0.001 0.000 0.992 71 Q HN 0.352 nan 8.270 nan 0.000 0.506 72 K N -0.728 119.671 120.400 -0.002 0.000 2.374 72 K HA 0.143 4.462 4.320 -0.001 0.000 0.196 72 K C 0.591 177.189 176.600 -0.004 0.000 1.023 72 K CA 0.449 56.735 56.287 -0.001 0.000 1.103 72 K CB 0.716 33.216 32.500 0.001 0.000 0.848 72 K HN 0.234 nan 8.250 nan 0.000 0.528 73 G N 1.532 110.328 108.800 -0.006 0.000 2.204 73 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 73 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 73 G C -0.062 174.829 174.900 -0.014 0.000 1.062 73 G CA 0.115 45.209 45.100 -0.009 0.000 0.798 73 G HN 0.402 nan 8.290 nan 0.000 0.496 74 A N -0.184 122.626 122.820 -0.016 0.000 2.295 74 A HA 0.769 5.088 4.320 -0.001 0.000 0.318 74 A C 0.860 178.429 177.584 -0.025 0.000 1.134 74 A CA 0.152 52.175 52.037 -0.025 0.000 0.827 74 A CB 0.672 19.658 19.000 -0.024 0.000 1.136 74 A HN 1.064 nan 8.150 nan 0.000 0.493 75 N N -0.370 118.310 118.700 -0.033 0.000 2.238 75 N HA 0.479 5.219 4.740 -0.001 0.000 0.235 75 N C -0.518 174.974 175.510 -0.031 0.000 1.209 75 N CA 0.501 53.534 53.050 -0.028 0.000 0.879 75 N CB 0.790 39.261 38.487 -0.028 0.000 1.136 75 N HN 0.930 nan 8.380 nan 0.000 0.517 76 A N 0.081 122.880 122.820 -0.036 0.000 2.594 76 A HA 0.653 4.972 4.320 -0.001 0.000 0.296 76 A C -1.760 175.805 177.584 -0.031 0.000 1.056 76 A CA -0.790 51.226 52.037 -0.034 0.000 0.693 76 A CB 0.768 19.741 19.000 -0.045 0.000 1.278 76 A HN 0.150 nan 8.150 nan 0.000 0.408 77 I N 2.061 122.619 120.570 -0.020 0.000 2.389 77 I HA 0.561 4.730 4.170 -0.001 0.000 0.288 77 I C 0.100 176.213 176.117 -0.006 0.000 0.999 77 I CA -1.028 60.265 61.300 -0.012 0.000 1.129 77 I CB 1.775 39.772 38.000 -0.006 0.000 1.288 77 I HN 0.628 nan 8.210 nan 0.000 0.444 78 V N 1.968 121.882 119.914 0.001 0.000 3.096 78 V HA 0.896 5.015 4.120 -0.001 0.000 0.319 78 V C 0.925 177.035 176.094 0.025 0.000 1.103 78 V CA -0.149 62.158 62.300 0.013 0.000 1.016 78 V CB 1.248 33.081 31.823 0.017 0.000 1.090 78 V HN 1.040 nan 8.190 nan 0.000 0.449 79 G N 0.743 109.558 108.800 0.026 0.000 2.225 79 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.267 79 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.267 79 G C 0.083 174.992 174.900 0.014 0.000 1.024 79 G CA 0.194 45.309 45.100 0.025 0.000 0.784 79 G HN 1.340 nan 8.290 nan 0.000 0.507 80 V N 0.613 120.532 119.914 0.009 0.000 2.694 80 V HA 0.222 4.341 4.120 -0.001 0.000 0.306 80 V C 0.648 176.739 176.094 -0.005 0.000 1.054 80 V CA 0.312 62.611 62.300 -0.000 0.000 1.161 80 V CB 1.400 33.221 31.823 -0.003 0.000 0.916 80 V HN 0.404 nan 8.190 nan 0.000 0.490 81 D N 2.996 123.386 120.400 -0.017 0.000 2.362 81 D HA 0.483 5.122 4.640 -0.001 0.000 0.247 81 D C -1.154 175.112 176.300 -0.057 0.000 1.050 81 D CA -0.251 53.733 54.000 -0.027 0.000 0.839 81 D CB 2.388 43.174 40.800 -0.024 0.000 1.283 81 D HN 0.291 nan 8.370 nan 0.000 0.477 82 V N 3.364 123.232 119.914 -0.077 0.000 2.357 82 V HA 0.291 4.411 4.120 -0.001 0.000 0.284 82 V C -0.238 175.700 176.094 -0.259 0.000 1.018 82 V CA -0.724 61.474 62.300 -0.171 0.000 0.841 82 V CB 1.584 33.325 31.823 -0.137 0.000 0.991 82 V HN 0.497 nan 8.190 nan 0.000 0.437 83 D N 2.966 123.159 120.400 -0.344 0.000 2.457 83 D HA 0.590 5.230 4.640 -0.001 0.000 0.240 83 D C -1.452 174.569 176.300 -0.465 0.000 1.041 83 D CA -0.342 53.483 54.000 -0.293 0.000 0.861 83 D CB 1.782 42.510 40.800 -0.120 0.000 1.394 83 D HN 0.415 nan 8.370 nan 0.000 0.473 84 Y N 1.238 121.538 120.300 -0.001 0.000 2.364 84 Y HA 0.488 5.037 4.550 -0.001 0.000 0.340 84 Y C -0.084 175.801 175.900 -0.024 0.000 0.975 84 Y CA -0.827 57.267 58.100 -0.010 0.000 1.089 84 Y CB 1.898 40.352 38.460 -0.010 0.000 1.192 84 Y HN 0.129 nan 8.280 nan 0.000 0.454 85 E N 2.402 122.663 120.200 0.102 0.000 2.241 85 E HA 0.250 4.599 4.350 -0.001 0.000 0.263 85 E C -1.381 175.227 176.600 0.013 0.000 0.882 85 E CA -0.731 55.693 56.400 0.040 0.000 0.769 85 E CB 3.030 32.738 29.700 0.013 0.000 1.185 85 E HN 0.405 nan 8.360 nan 0.000 0.415 86 V N 5.341 125.246 119.914 -0.016 0.000 2.320 86 V HA 0.067 4.187 4.120 -0.001 0.000 0.265 86 V C 0.908 176.981 176.094 -0.035 0.000 1.048 86 V CA 0.011 62.282 62.300 -0.049 0.000 0.865 86 V CB 0.493 32.260 31.823 -0.093 0.000 1.043 86 V HN 0.563 nan 8.190 nan 0.000 0.474 87 V N 7.258 127.155 119.914 -0.027 0.000 2.251 87 V HA -0.042 4.078 4.120 -0.001 0.000 0.230 87 V C 1.370 177.451 176.094 -0.022 0.000 1.032 87 V CA 1.345 63.634 62.300 -0.019 0.000 0.997 87 V CB -0.506 31.309 31.823 -0.012 0.000 0.643 87 V HN 0.835 nan 8.190 nan 0.000 0.462 88 R N 0.355 120.842 120.500 -0.021 0.000 4.141 88 R HA 0.271 4.611 4.340 -0.001 0.000 0.281 88 R C 0.240 176.523 176.300 -0.028 0.000 1.608 88 R CA 0.078 56.166 56.100 -0.021 0.000 1.426 88 R CB -0.670 29.622 30.300 -0.014 0.000 1.432 88 R HN 0.454 nan 8.270 nan 0.000 0.708 89 D N -1.647 118.730 120.400 -0.039 0.000 2.614 89 D HA -0.172 4.468 4.640 -0.001 0.000 0.182 89 D C 0.557 176.816 176.300 -0.068 0.000 1.067 89 D CA 2.196 56.163 54.000 -0.054 0.000 1.053 89 D CB -0.659 40.117 40.800 -0.041 0.000 1.117 89 D HN 0.563 nan 8.370 nan 0.000 0.438 95 A N 6.120 128.845 122.820 -0.159 0.000 2.342 95 A HA 0.981 5.301 4.320 -0.001 0.000 0.323 95 A C -0.410 177.097 177.584 -0.130 0.000 1.125 95 A CA -0.094 51.878 52.037 -0.107 0.000 0.785 95 A CB 1.862 20.817 19.000 -0.075 0.000 1.221 95 A HN 2.211 nan 8.150 nan 0.000 0.463 96 V N 0.700 120.563 119.914 -0.085 0.000 2.769 96 V HA 0.970 5.089 4.120 -0.001 0.000 0.312 96 V C -0.157 175.911 176.094 -0.044 0.000 1.061 96 V CA 0.017 62.274 62.300 -0.072 0.000 0.931 96 V CB 1.232 33.020 31.823 -0.059 0.000 1.010 96 V HN 1.537 nan 8.190 nan 0.000 0.433 97 S N 1.771 117.450 115.700 -0.035 0.000 2.651 97 S HA 1.065 5.535 4.470 -0.001 0.000 0.279 97 S C -0.169 174.424 174.600 -0.011 0.000 1.148 97 S CA -0.187 58.001 58.200 -0.020 0.000 0.837 97 S CB 1.590 64.779 63.200 -0.018 0.000 1.138 97 S HN 2.490 nan 8.310 nan 0.000 0.478 98 G N -0.223 108.577 108.800 -0.000 0.000 2.313 98 G HA2 0.472 4.431 3.960 -0.001 0.000 0.296 98 G HA3 0.472 4.431 3.960 -0.001 0.000 0.296 98 G C -1.599 173.313 174.900 0.020 0.000 1.356 98 G CA -0.554 44.552 45.100 0.009 0.000 0.833 98 G HN 0.899 nan 8.290 nan 0.000 0.552 99 T N 1.151 115.725 114.554 0.033 0.000 2.770 99 T HA 0.654 5.004 4.350 -0.001 0.000 0.297 99 T C 0.587 175.304 174.700 0.029 0.000 0.997 99 T CA 0.454 62.586 62.100 0.053 0.000 0.949 99 T CB 1.201 70.135 68.868 0.110 0.000 0.941 99 T HN 1.325 nan 8.240 nan 0.000 0.457 100 A N 3.515 126.347 122.820 0.020 0.000 2.488 100 A HA 0.593 4.912 4.320 -0.001 0.000 0.249 100 A C 0.009 177.581 177.584 -0.019 0.000 1.083 100 A CA -0.234 51.802 52.037 -0.001 0.000 0.768 100 A CB 0.207 19.208 19.000 0.002 0.000 1.017 100 A HN 0.701 nan 8.150 nan 0.000 0.496 101 V N 2.948 122.827 119.914 -0.058 0.000 3.087 101 V HA 0.505 4.625 4.120 -0.001 0.000 0.306 101 V C -0.250 175.775 176.094 -0.116 0.000 1.187 101 V CA -0.755 61.466 62.300 -0.132 0.000 0.999 101 V CB 2.362 34.074 31.823 -0.186 0.000 1.049 101 V HN 1.004 nan 8.190 nan 0.000 0.431 102 R N 3.429 123.843 120.500 -0.145 0.000 2.387 102 R HA 0.739 5.079 4.340 -0.001 0.000 0.314 102 R C -0.605 175.622 176.300 -0.122 0.000 0.958 102 R CA -0.363 55.675 56.100 -0.103 0.000 0.846 102 R CB 1.337 31.592 30.300 -0.075 0.000 1.147 102 R HN 0.768 nan 8.270 nan 0.000 0.447 103 I N 0.000 120.517 120.570 -0.088 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 103 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 103 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494