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 1gtf_1_U DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.881 68.868 0.021 0.000 0.000 6 N N 1.321 120.053 118.700 0.053 0.000 2.378 6 N HA 0.276 5.015 4.740 -0.000 0.000 0.243 6 N C -0.230 175.337 175.510 0.096 0.000 1.137 6 N CA -0.241 52.851 53.050 0.069 0.000 0.862 6 N CB 0.303 38.823 38.487 0.054 0.000 1.116 6 N HN 0.307 nan 8.380 nan 0.000 0.499 7 S N 0.030 115.798 115.700 0.113 0.000 2.600 7 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 7 S C 0.060 174.778 174.600 0.197 0.000 1.325 7 S CA -0.403 57.885 58.200 0.146 0.000 1.002 7 S CB 0.967 64.272 63.200 0.175 0.000 0.921 7 S HN 0.256 nan 8.310 nan 0.000 0.554 8 D N 0.610 121.126 120.400 0.193 0.000 2.390 8 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 8 D C -0.434 175.970 176.300 0.174 0.000 1.189 8 D CA 0.737 54.816 54.000 0.132 0.000 0.887 8 D CB 0.349 41.224 40.800 0.125 0.000 1.198 8 D HN 0.381 nan 8.370 nan 0.000 0.444 9 F N -1.178 118.765 119.950 -0.011 0.000 2.643 9 F HA 0.575 5.102 4.527 -0.001 0.000 0.314 9 F C -0.879 174.841 175.800 -0.132 0.000 1.096 9 F CA -1.188 56.740 58.000 -0.119 0.000 0.953 9 F CB 0.816 39.765 39.000 -0.084 0.000 1.345 9 F HN 0.087 nan 8.300 nan 0.000 0.468 10 V N -0.321 119.591 119.914 -0.003 0.000 2.864 10 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 10 V C -1.174 174.987 176.094 0.112 0.000 1.073 10 V CA -1.097 61.167 62.300 -0.060 0.000 0.956 10 V CB 1.358 33.101 31.823 -0.133 0.000 1.023 10 V HN 0.862 nan 8.190 nan 0.000 0.435 11 V N 4.353 124.307 119.914 0.066 0.000 2.435 11 V HA 0.599 4.718 4.120 -0.000 0.000 0.290 11 V C -0.255 175.848 176.094 0.015 0.000 1.030 11 V CA -0.271 62.080 62.300 0.086 0.000 0.881 11 V CB 1.287 33.186 31.823 0.126 0.000 0.983 11 V HN 0.809 nan 8.190 nan 0.000 0.445 12 I N 4.554 125.140 120.570 0.027 0.000 2.478 12 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 12 I C -0.359 175.791 176.117 0.054 0.000 1.042 12 I CA -0.441 60.871 61.300 0.019 0.000 1.067 12 I CB 1.887 39.883 38.000 -0.007 0.000 1.233 12 I HN 0.515 nan 8.210 nan 0.000 0.431 13 K N 5.610 126.072 120.400 0.103 0.000 2.307 13 K HA 0.770 5.090 4.320 -0.000 0.000 0.263 13 K C -0.509 176.140 176.600 0.082 0.000 0.973 13 K CA -0.500 55.850 56.287 0.104 0.000 0.846 13 K CB 1.565 34.157 32.500 0.154 0.000 1.100 13 K HN 0.712 nan 8.250 nan 0.000 0.438 14 A N 4.962 127.809 122.820 0.044 0.000 2.409 14 A HA 0.249 4.569 4.320 -0.000 0.000 0.262 14 A C 0.538 178.140 177.584 0.030 0.000 1.113 14 A CA -0.337 51.719 52.037 0.030 0.000 0.790 14 A CB 0.084 19.091 19.000 0.012 0.000 1.046 14 A HN 0.933 nan 8.150 nan 0.000 0.496 15 L N 1.160 122.402 121.223 0.031 0.000 2.640 15 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 15 L C 0.801 177.678 176.870 0.011 0.000 1.123 15 L CA 0.263 55.115 54.840 0.022 0.000 0.900 15 L CB -0.316 41.761 42.059 0.031 0.000 1.146 15 L HN 0.955 nan 8.230 nan 0.000 0.484 16 E N -2.002 118.204 120.200 0.009 0.000 2.458 16 E HA 0.306 4.656 4.350 -0.000 0.000 0.278 16 E C -1.425 175.176 176.600 0.001 0.000 1.004 16 E CA -0.994 55.409 56.400 0.004 0.000 0.823 16 E CB 1.190 30.893 29.700 0.004 0.000 1.396 16 E HN -0.222 nan 8.360 nan 0.000 0.463 17 D N -0.407 119.993 120.400 -0.001 0.000 2.362 17 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 17 D C 0.932 177.228 176.300 -0.006 0.000 1.132 17 D CA 1.600 55.599 54.000 -0.003 0.000 0.907 17 D CB 1.176 41.974 40.800 -0.004 0.000 1.195 17 D HN 0.846 nan 8.370 nan 0.000 0.429 18 G N 0.221 109.015 108.800 -0.010 0.000 2.157 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 18 G C 0.381 175.269 174.900 -0.020 0.000 0.979 18 G CA 0.075 45.166 45.100 -0.015 0.000 0.650 18 G HN 0.496 nan 8.290 nan 0.000 0.529 19 V N 1.343 121.246 119.914 -0.018 0.000 2.617 19 V HA 0.123 4.243 4.120 -0.000 0.000 0.304 19 V C 0.749 176.816 176.094 -0.045 0.000 1.040 19 V CA 0.355 62.640 62.300 -0.024 0.000 1.149 19 V CB 0.951 32.766 31.823 -0.014 0.000 0.914 19 V HN 0.437 nan 8.190 nan 0.000 0.487 20 N N 3.561 122.225 118.700 -0.061 0.000 2.446 20 N HA 0.378 5.117 4.740 -0.000 0.000 0.265 20 N C -1.070 174.369 175.510 -0.119 0.000 0.975 20 N CA -0.432 52.557 53.050 -0.101 0.000 0.928 20 N CB 2.082 40.501 38.487 -0.112 0.000 1.160 20 N HN 0.390 nan 8.380 nan 0.000 0.495 21 V N 4.959 124.796 119.914 -0.129 0.000 2.333 21 V HA 0.409 4.529 4.120 -0.000 0.000 0.274 21 V C 0.243 176.214 176.094 -0.204 0.000 1.028 21 V CA -0.457 61.763 62.300 -0.132 0.000 0.851 21 V CB 0.670 32.443 31.823 -0.083 0.000 1.000 21 V HN 0.506 nan 8.190 nan 0.000 0.456 22 I N 4.128 124.537 120.570 -0.267 0.000 2.339 22 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 22 I C 0.921 176.836 176.117 -0.336 0.000 0.994 22 I CA -0.301 60.739 61.300 -0.432 0.000 1.191 22 I CB 1.715 39.266 38.000 -0.748 0.000 1.343 22 I HN 0.657 nan 8.210 nan 0.000 0.458 23 G N 6.930 115.523 108.800 -0.345 0.000 2.333 23 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 23 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 23 G C -0.713 174.096 174.900 -0.152 0.000 1.150 23 G CA -0.353 44.602 45.100 -0.242 0.000 0.895 23 G HN 0.289 nan 8.290 nan 0.000 0.444 24 L N 2.049 123.342 121.223 0.116 0.000 2.334 24 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 24 L C 1.273 178.362 176.870 0.365 0.000 1.075 24 L CA -0.405 54.598 54.840 0.273 0.000 0.804 24 L CB 1.605 43.811 42.059 0.245 0.000 1.174 24 L HN 0.638 nan 8.230 nan 0.000 0.438 25 T N 0.354 115.127 114.554 0.366 0.000 2.888 25 T HA 0.211 4.561 4.350 -0.000 0.000 0.301 25 T C 0.388 175.190 174.700 0.171 0.000 1.001 25 T CA -0.683 61.588 62.100 0.285 0.000 1.147 25 T CB 0.281 69.277 68.868 0.214 0.000 0.931 25 T HN 0.536 nan 8.240 nan 0.000 0.541 26 R N 1.824 122.397 120.500 0.122 0.000 2.570 26 R HA 0.462 4.801 4.340 -0.000 0.000 0.277 26 R C 0.889 177.211 176.300 0.038 0.000 1.039 26 R CA 1.269 57.406 56.100 0.061 0.000 1.065 26 R CB -0.471 29.838 30.300 0.016 0.000 0.964 26 R HN 1.176 nan 8.270 nan 0.000 0.428 27 G N 1.344 110.160 108.800 0.027 0.000 2.318 27 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.367 27 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.367 27 G C 0.073 174.985 174.900 0.021 0.000 1.260 27 G CA -0.153 44.957 45.100 0.016 0.000 1.055 27 G HN 0.686 nan 8.290 nan 0.000 0.484 28 A N -0.787 122.043 122.820 0.017 0.000 2.015 28 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 28 A C 1.061 178.658 177.584 0.022 0.000 1.163 28 A CA 2.453 54.499 52.037 0.015 0.000 0.646 28 A CB -0.363 18.644 19.000 0.010 0.000 0.806 28 A HN 0.761 nan 8.150 nan 0.000 0.448 29 D N -0.579 119.839 120.400 0.030 0.000 2.210 29 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 29 D C -0.818 175.515 176.300 0.056 0.000 1.062 29 D CA 0.368 54.390 54.000 0.037 0.000 0.891 29 D CB 1.005 41.828 40.800 0.038 0.000 1.186 29 D HN -0.017 nan 8.370 nan 0.000 0.432 30 T N 4.151 118.736 114.554 0.052 0.000 3.155 30 T HA 0.366 4.716 4.350 -0.000 0.000 0.384 30 T C 0.014 174.755 174.700 0.067 0.000 1.351 30 T CA -0.777 61.371 62.100 0.080 0.000 1.198 30 T CB 0.270 69.181 68.868 0.071 0.000 1.106 30 T HN 0.376 nan 8.240 nan 0.000 0.564 31 R N 0.816 121.382 120.500 0.110 0.000 2.950 31 R HA 0.710 5.050 4.340 -0.000 0.000 0.253 31 R C -1.308 175.169 176.300 0.295 0.000 1.168 31 R CA -0.899 55.237 56.100 0.061 0.000 1.014 31 R CB 0.859 31.178 30.300 0.033 0.000 1.228 31 R HN 0.080 nan 8.270 nan 0.000 0.487 32 F N 1.754 121.738 119.950 0.057 0.000 2.410 32 F HA 0.250 4.778 4.527 0.001 0.000 0.348 32 F C 1.174 177.019 175.800 0.076 0.000 1.106 32 F CA -0.950 57.065 58.000 0.025 0.000 1.163 32 F CB 1.040 40.028 39.000 -0.019 0.000 1.129 32 F HN 0.813 nan 8.300 nan 0.000 0.516 33 H N -0.625 118.588 119.070 0.238 0.000 2.729 33 H HA 0.254 4.810 4.556 -0.001 0.000 0.263 33 H C -0.375 175.068 175.328 0.192 0.000 0.961 33 H CA 0.220 56.374 56.048 0.176 0.000 1.217 33 H CB 0.344 30.192 29.762 0.144 0.000 1.447 33 H HN 0.543 nan 8.280 nan 0.000 0.496 34 H N -0.181 118.613 119.070 -0.459 0.000 3.038 34 H HA 0.508 5.063 4.556 -0.000 0.000 0.362 34 H C -1.620 173.542 175.328 -0.277 0.000 1.167 34 H CA -0.734 55.162 56.048 -0.253 0.000 1.197 34 H CB 2.191 31.835 29.762 -0.196 0.000 1.840 34 H HN 0.173 nan 8.280 nan 0.000 0.540 35 S N 3.313 118.498 115.700 -0.858 0.000 2.659 35 S HA 0.323 4.793 4.470 -0.000 0.000 0.312 35 S C -1.074 173.087 174.600 -0.731 0.000 1.114 35 S CA -0.718 57.102 58.200 -0.633 0.000 1.063 35 S CB 0.830 63.799 63.200 -0.385 0.000 0.996 35 S HN 0.637 nan 8.310 nan 0.000 0.478 36 E N 3.668 123.619 120.200 -0.416 0.000 2.115 36 E HA 0.372 4.722 4.350 -0.000 0.000 0.282 36 E C -1.011 175.522 176.600 -0.113 0.000 0.987 36 E CA -0.369 55.937 56.400 -0.157 0.000 0.797 36 E CB 0.561 30.284 29.700 0.039 0.000 1.086 36 E HN 0.461 nan 8.360 nan 0.000 0.397 37 K N 3.903 124.252 120.400 -0.085 0.000 2.276 37 K HA 0.367 4.687 4.320 -0.000 0.000 0.285 37 K C -0.602 175.980 176.600 -0.030 0.000 1.062 37 K CA -0.101 56.151 56.287 -0.059 0.000 0.918 37 K CB 0.739 33.208 32.500 -0.051 0.000 1.055 37 K HN 0.462 nan 8.250 nan 0.000 0.477 38 L N 2.782 123.989 121.223 -0.026 0.000 2.329 38 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 38 L C -0.166 176.698 176.870 -0.009 0.000 1.014 38 L CA -1.067 53.765 54.840 -0.013 0.000 0.814 38 L CB 1.546 43.599 42.059 -0.010 0.000 1.257 38 L HN 0.561 nan 8.230 nan 0.000 0.424 39 D N 1.644 122.041 120.400 -0.005 0.000 2.348 39 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 39 D C -0.054 176.246 176.300 -0.001 0.000 1.110 39 D CA -0.473 53.525 54.000 -0.004 0.000 0.967 39 D CB 1.327 42.125 40.800 -0.003 0.000 1.139 39 D HN 0.308 nan 8.370 nan 0.000 0.466 40 K N -0.017 120.383 120.400 -0.001 0.000 2.491 40 K HA 0.130 4.450 4.320 -0.000 0.000 0.279 40 K C 0.958 177.558 176.600 0.001 0.000 1.026 40 K CA 0.911 57.199 56.287 0.001 0.000 1.070 40 K CB -0.057 32.443 32.500 -0.001 0.000 0.887 40 K HN 0.616 nan 8.250 nan 0.000 0.481 41 G N 2.858 111.661 108.800 0.004 0.000 2.241 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 41 G C -0.214 174.690 174.900 0.007 0.000 0.998 41 G CA 0.175 45.277 45.100 0.003 0.000 0.621 41 G HN 0.688 nan 8.290 nan 0.000 0.519 42 E N 0.074 120.278 120.200 0.007 0.000 2.398 42 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 42 E C -0.198 176.411 176.600 0.015 0.000 1.046 42 E CA -0.011 56.393 56.400 0.007 0.000 0.908 42 E CB 1.764 31.465 29.700 0.003 0.000 0.963 42 E HN 0.150 nan 8.360 nan 0.000 0.431 43 V N 3.766 123.689 119.914 0.014 0.000 2.540 43 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 43 V C -0.822 175.278 176.094 0.010 0.000 1.035 43 V CA -0.811 61.502 62.300 0.022 0.000 0.873 43 V CB 1.617 33.458 31.823 0.030 0.000 0.992 43 V HN 0.411 nan 8.190 nan 0.000 0.428 44 L N 6.539 127.768 121.223 0.010 0.000 2.333 44 L HA 0.703 5.043 4.340 -0.000 0.000 0.280 44 L C -0.826 176.045 176.870 0.001 0.000 1.004 44 L CA 0.053 54.892 54.840 -0.002 0.000 0.820 44 L CB 1.521 43.577 42.059 -0.006 0.000 1.247 44 L HN 0.573 nan 8.230 nan 0.000 0.416 45 I N 5.452 126.011 120.570 -0.019 0.000 2.382 45 I HA 0.707 4.877 4.170 -0.000 0.000 0.285 45 I C -0.259 175.835 176.117 -0.037 0.000 1.007 45 I CA -0.274 61.016 61.300 -0.016 0.000 1.142 45 I CB 1.582 39.519 38.000 -0.105 0.000 1.289 45 I HN 0.751 nan 8.210 nan 0.000 0.453 46 A N 6.138 128.961 122.820 0.006 0.000 2.356 46 A HA 0.645 4.965 4.320 -0.000 0.000 0.310 46 A C -0.631 176.920 177.584 -0.054 0.000 1.075 46 A CA -0.609 51.403 52.037 -0.041 0.000 0.746 46 A CB 1.122 20.077 19.000 -0.074 0.000 1.221 46 A HN 0.668 nan 8.150 nan 0.000 0.443 47 Q N 0.678 120.456 119.800 -0.037 0.000 2.312 47 Q HA 0.431 4.771 4.340 -0.000 0.000 0.236 47 Q C -1.093 174.816 176.000 -0.151 0.000 0.965 47 Q CA -0.176 55.614 55.803 -0.023 0.000 0.894 47 Q CB 0.926 29.701 28.738 0.062 0.000 1.225 47 Q HN 0.651 nan 8.270 nan 0.000 0.478 48 F N 0.894 120.898 119.950 0.089 0.000 2.459 48 F HA 0.202 4.729 4.527 -0.001 0.000 0.346 48 F C 1.029 176.868 175.800 0.065 0.000 1.128 48 F CA 0.150 58.193 58.000 0.071 0.000 1.268 48 F CB 0.901 39.930 39.000 0.048 0.000 1.161 48 F HN 0.502 nan 8.300 nan 0.000 0.583 49 T N -2.013 112.695 114.554 0.256 0.000 2.681 49 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 49 T C 0.722 175.469 174.700 0.078 0.000 1.157 49 T CA -0.697 61.490 62.100 0.145 0.000 1.025 49 T CB 1.318 70.268 68.868 0.137 0.000 1.441 49 T HN 0.642 nan 8.240 nan 0.000 0.504 50 E N -0.174 120.022 120.200 -0.007 0.000 2.130 50 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 50 E C 1.307 177.730 176.600 -0.296 0.000 0.998 50 E CA 1.815 58.112 56.400 -0.170 0.000 0.806 50 E CB -0.231 29.311 29.700 -0.264 0.000 0.738 50 E HN 0.769 nan 8.360 nan 0.000 0.459 51 H N -1.435 117.611 119.070 -0.040 0.000 2.562 51 H HA 0.200 4.755 4.556 -0.001 0.000 0.267 51 H C -0.209 175.057 175.328 -0.104 0.000 0.959 51 H CA 0.928 56.881 56.048 -0.158 0.000 1.204 51 H CB 0.916 30.474 29.762 -0.341 0.000 1.430 51 H HN -0.097 nan 8.280 nan 0.000 0.545 52 T N -0.110 114.553 114.554 0.183 0.000 2.864 52 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 52 T C 0.385 175.294 174.700 0.349 0.000 1.011 52 T CA -0.487 61.822 62.100 0.349 0.000 0.975 52 T CB 1.314 70.426 68.868 0.406 0.000 0.962 52 T HN 0.274 nan 8.240 nan 0.000 0.448 53 S N 1.014 116.888 115.700 0.291 0.000 2.603 53 S HA 0.672 5.141 4.470 -0.000 0.000 0.232 53 S C 0.415 175.133 174.600 0.197 0.000 1.016 53 S CA -0.367 57.949 58.200 0.194 0.000 0.976 53 S CB 0.506 63.738 63.200 0.053 0.000 0.921 53 S HN 0.871 nan 8.310 nan 0.000 0.516 54 A N 0.903 123.937 122.820 0.357 0.000 2.589 54 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 54 A C -1.481 176.273 177.584 0.284 0.000 1.062 54 A CA -0.727 51.511 52.037 0.336 0.000 0.686 54 A CB 0.986 20.093 19.000 0.179 0.000 1.282 54 A HN 0.377 nan 8.150 nan 0.000 0.404 55 I N 1.322 122.028 120.570 0.227 0.000 2.466 55 I HA 0.427 4.596 4.170 -0.000 0.000 0.289 55 I C -0.230 175.902 176.117 0.024 0.000 1.026 55 I CA -0.493 60.844 61.300 0.063 0.000 1.078 55 I CB 2.258 40.246 38.000 -0.021 0.000 1.249 55 I HN 0.688 nan 8.210 nan 0.000 0.429 56 K N 5.638 126.008 120.400 -0.049 0.000 2.206 56 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 56 K C -1.461 175.087 176.600 -0.088 0.000 0.967 56 K CA -0.531 55.726 56.287 -0.050 0.000 0.844 56 K CB 1.861 34.328 32.500 -0.054 0.000 1.099 56 K HN 0.392 nan 8.250 nan 0.000 0.441 57 V N 5.203 125.087 119.914 -0.051 0.000 2.384 57 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 57 V C -0.219 175.852 176.094 -0.037 0.000 1.020 57 V CA -0.788 61.480 62.300 -0.053 0.000 0.850 57 V CB 1.350 33.151 31.823 -0.037 0.000 0.987 57 V HN 0.745 nan 8.190 nan 0.000 0.436 58 R N 3.081 123.553 120.500 -0.047 0.000 2.437 58 R HA 0.724 5.063 4.340 -0.000 0.000 0.310 58 R C 0.308 176.596 176.300 -0.021 0.000 0.955 58 R CA 0.112 56.195 56.100 -0.028 0.000 0.851 58 R CB 1.944 32.224 30.300 -0.034 0.000 1.161 58 R HN 1.094 nan 8.270 nan 0.000 0.446 59 G N 2.140 110.935 108.800 -0.007 0.000 2.603 59 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 59 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 59 G C -1.125 173.778 174.900 0.005 0.000 1.286 59 G CA -0.886 44.213 45.100 -0.002 0.000 0.871 59 G HN 0.509 nan 8.290 nan 0.000 0.568 60 K N 0.327 120.734 120.400 0.010 0.000 2.349 60 K HA 0.618 4.938 4.320 -0.000 0.000 0.289 60 K C 0.281 176.900 176.600 0.031 0.000 1.064 60 K CA 0.394 56.693 56.287 0.021 0.000 0.947 60 K CB 0.226 32.738 32.500 0.020 0.000 1.007 60 K HN 1.555 nan 8.250 nan 0.000 0.478 61 A N 4.082 126.929 122.820 0.045 0.000 2.606 61 A HA 0.335 4.655 4.320 -0.000 0.000 0.293 61 A C -2.185 175.471 177.584 0.119 0.000 1.082 61 A CA -0.753 51.325 52.037 0.067 0.000 0.685 61 A CB 0.815 19.835 19.000 0.034 0.000 1.284 61 A HN 0.712 nan 8.150 nan 0.000 0.408 62 Y N 1.002 121.301 120.300 -0.001 0.000 2.330 62 Y HA 0.752 5.302 4.550 -0.000 0.000 0.336 62 Y C -0.762 175.140 175.900 0.003 0.000 1.036 62 Y CA -0.744 57.357 58.100 0.002 0.000 1.125 62 Y CB 0.979 39.441 38.460 0.003 0.000 1.194 62 Y HN 0.527 nan 8.280 nan 0.000 0.469 63 I N 6.297 126.574 120.570 -0.488 0.000 2.499 63 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 63 I C -1.101 174.731 176.117 -0.476 0.000 1.048 63 I CA -0.699 60.399 61.300 -0.337 0.000 1.062 63 I CB 1.984 39.879 38.000 -0.174 0.000 1.238 63 I HN 0.530 nan 8.210 nan 0.000 0.426 64 Q N 4.722 124.331 119.800 -0.318 0.000 2.316 64 Q HA 0.609 4.949 4.340 -0.000 0.000 0.264 64 Q C -0.420 175.477 176.000 -0.172 0.000 0.987 64 Q CA -0.689 54.973 55.803 -0.235 0.000 0.852 64 Q CB 2.751 31.414 28.738 -0.125 0.000 1.287 64 Q HN 0.769 nan 8.270 nan 0.000 0.448 65 T N -2.308 112.140 114.554 -0.177 0.000 2.831 65 T HA 0.344 4.693 4.350 -0.000 0.000 0.287 65 T C 0.690 175.237 174.700 -0.255 0.000 1.070 65 T CA -0.906 61.055 62.100 -0.233 0.000 1.010 65 T CB 1.476 70.226 68.868 -0.196 0.000 1.264 65 T HN 0.663 nan 8.240 nan 0.000 0.532 66 R N -0.433 119.841 120.500 -0.378 0.000 2.170 66 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 66 R C 1.084 177.253 176.300 -0.219 0.000 1.145 66 R CA 1.563 57.452 56.100 -0.350 0.000 0.984 66 R CB -0.409 29.620 30.300 -0.451 0.000 0.869 66 R HN 0.681 nan 8.270 nan 0.000 0.455 67 H N -1.216 117.816 119.070 -0.063 0.000 2.551 67 H HA 0.323 4.878 4.556 -0.001 0.000 0.271 67 H C 0.965 176.267 175.328 -0.043 0.000 0.984 67 H CA 0.759 56.781 56.048 -0.044 0.000 1.164 67 H CB 0.707 30.448 29.762 -0.034 0.000 1.437 67 H HN 0.484 nan 8.280 nan 0.000 0.550 68 G N 0.076 108.887 108.800 0.019 0.000 2.318 68 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.367 68 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.367 68 G C -0.884 173.982 174.900 -0.056 0.000 1.260 68 G CA -0.410 44.688 45.100 -0.003 0.000 1.055 68 G HN 0.425 nan 8.290 nan 0.000 0.484 69 V N -1.597 118.281 119.914 -0.060 0.000 2.919 69 V HA 0.966 5.086 4.120 -0.000 0.000 0.316 69 V C 0.117 176.142 176.094 -0.115 0.000 1.077 69 V CA -0.670 61.537 62.300 -0.156 0.000 0.977 69 V CB 1.754 33.493 31.823 -0.140 0.000 1.039 69 V HN 1.789 nan 8.190 nan 0.000 0.441 70 I N 0.572 121.029 120.570 -0.188 0.000 2.882 70 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 70 I C -1.269 174.795 176.117 -0.088 0.000 1.462 70 I CA -0.330 60.918 61.300 -0.087 0.000 1.000 70 I CB 2.537 40.504 38.000 -0.056 0.000 1.340 70 I HN 0.911 nan 8.210 nan 0.000 0.462 71 E N 3.412 123.612 120.200 0.000 0.000 2.187 71 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 71 E C -0.881 175.733 176.600 0.023 0.000 0.896 71 E CA -0.634 55.791 56.400 0.042 0.000 0.766 71 E CB 1.978 31.737 29.700 0.099 0.000 1.142 71 E HN 0.584 nan 8.360 nan 0.000 0.408 72 S N 2.661 118.372 115.700 0.019 0.000 2.617 72 S HA 0.382 4.851 4.470 -0.000 0.000 0.269 72 S C -0.055 174.558 174.600 0.022 0.000 1.292 72 S CA -0.774 57.435 58.200 0.014 0.000 1.010 72 S CB 1.418 64.621 63.200 0.005 0.000 0.944 72 S HN 0.442 nan 8.310 nan 0.000 0.536 73 E N -0.313 119.897 120.200 0.017 0.000 2.288 73 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 73 E C -0.116 176.492 176.600 0.013 0.000 0.885 73 E CA -1.070 55.341 56.400 0.017 0.000 0.767 73 E CB 2.180 31.891 29.700 0.017 0.000 1.220 73 E HN 0.797 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925