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_L 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 0.046 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.258 119.990 118.700 0.053 0.000 2.320 6 N HA 0.305 5.044 4.740 -0.000 0.000 0.237 6 N C -0.204 175.364 175.510 0.096 0.000 1.129 6 N CA -0.253 52.840 53.050 0.071 0.000 0.854 6 N CB 0.353 38.874 38.487 0.056 0.000 1.083 6 N HN 0.293 nan 8.380 nan 0.000 0.504 7 S N 0.090 115.857 115.700 0.113 0.000 2.589 7 S HA -0.009 4.461 4.470 -0.000 0.000 0.265 7 S C 0.071 174.790 174.600 0.199 0.000 1.342 7 S CA -0.279 58.009 58.200 0.147 0.000 1.005 7 S CB 0.942 64.249 63.200 0.178 0.000 0.909 7 S HN 0.274 nan 8.310 nan 0.000 0.555 8 D N 0.103 120.623 120.400 0.201 0.000 2.371 8 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 8 D C -0.419 176.009 176.300 0.214 0.000 1.218 8 D CA -0.078 54.010 54.000 0.147 0.000 0.945 8 D CB 0.378 41.214 40.800 0.059 0.000 1.137 8 D HN 0.347 nan 8.370 nan 0.000 0.464 9 F N -0.908 119.045 119.950 0.005 0.000 2.664 9 F HA 0.609 5.136 4.527 -0.000 0.000 0.317 9 F C -1.042 174.687 175.800 -0.118 0.000 1.108 9 F CA -1.243 56.695 58.000 -0.103 0.000 0.957 9 F CB 0.765 39.717 39.000 -0.080 0.000 1.365 9 F HN 0.105 nan 8.300 nan 0.000 0.475 10 V N -0.242 119.694 119.914 0.038 0.000 2.769 10 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 10 V C -1.285 174.879 176.094 0.116 0.000 1.061 10 V CA -1.052 61.227 62.300 -0.035 0.000 0.931 10 V CB 1.307 33.057 31.823 -0.123 0.000 1.010 10 V HN 0.863 nan 8.190 nan 0.000 0.433 11 V N 4.962 124.914 119.914 0.065 0.000 2.417 11 V HA 0.596 4.715 4.120 -0.000 0.000 0.291 11 V C -0.330 175.767 176.094 0.005 0.000 1.024 11 V CA -0.241 62.106 62.300 0.078 0.000 0.861 11 V CB 1.277 33.169 31.823 0.115 0.000 0.985 11 V HN 0.817 nan 8.190 nan 0.000 0.436 12 I N 4.700 125.279 120.570 0.015 0.000 2.447 12 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 12 I C -0.264 175.880 176.117 0.045 0.000 1.023 12 I CA -0.367 60.938 61.300 0.009 0.000 1.083 12 I CB 1.791 39.785 38.000 -0.012 0.000 1.245 12 I HN 0.481 nan 8.210 nan 0.000 0.434 13 K N 5.396 125.849 120.400 0.090 0.000 2.307 13 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 13 K C -0.599 176.049 176.600 0.081 0.000 0.973 13 K CA -0.578 55.769 56.287 0.099 0.000 0.846 13 K CB 1.519 34.114 32.500 0.157 0.000 1.100 13 K HN 0.742 nan 8.250 nan 0.000 0.438 14 A N 5.066 127.912 122.820 0.044 0.000 2.450 14 A HA 0.237 4.557 4.320 -0.000 0.000 0.255 14 A C 0.567 178.171 177.584 0.032 0.000 1.096 14 A CA -0.320 51.735 52.037 0.031 0.000 0.778 14 A CB 0.052 19.059 19.000 0.013 0.000 1.031 14 A HN 0.929 nan 8.150 nan 0.000 0.494 15 L N 1.367 122.610 121.223 0.033 0.000 2.607 15 L HA 0.217 4.556 4.340 -0.000 0.000 0.228 15 L C 0.816 177.693 176.870 0.012 0.000 1.123 15 L CA 0.301 55.154 54.840 0.023 0.000 0.890 15 L CB -0.421 41.657 42.059 0.032 0.000 1.103 15 L HN 0.964 nan 8.230 nan 0.000 0.468 16 E N -2.180 118.026 120.200 0.010 0.000 2.454 16 E HA 0.275 4.624 4.350 -0.000 0.000 0.279 16 E C -1.502 175.099 176.600 0.002 0.000 1.029 16 E CA -0.971 55.431 56.400 0.004 0.000 0.831 16 E CB 1.049 30.752 29.700 0.004 0.000 1.405 16 E HN -0.242 nan 8.360 nan 0.000 0.463 17 D N -0.293 120.106 120.400 -0.001 0.000 2.362 17 D HA 0.359 4.999 4.640 -0.000 0.000 0.242 17 D C 0.905 177.202 176.300 -0.006 0.000 1.132 17 D CA 1.734 55.732 54.000 -0.003 0.000 0.907 17 D CB 1.070 41.868 40.800 -0.004 0.000 1.195 17 D HN 0.843 nan 8.370 nan 0.000 0.429 18 G N 0.400 109.194 108.800 -0.010 0.000 2.136 18 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.242 18 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.242 18 G C 0.301 175.189 174.900 -0.021 0.000 0.989 18 G CA 0.081 45.171 45.100 -0.015 0.000 0.682 18 G HN 0.479 nan 8.290 nan 0.000 0.522 19 V N 1.067 120.970 119.914 -0.019 0.000 2.673 19 V HA 0.162 4.281 4.120 -0.000 0.000 0.303 19 V C 0.793 176.860 176.094 -0.045 0.000 1.046 19 V CA 0.136 62.421 62.300 -0.025 0.000 1.126 19 V CB 1.016 32.830 31.823 -0.015 0.000 0.934 19 V HN 0.440 nan 8.190 nan 0.000 0.487 20 N N 3.285 121.947 118.700 -0.063 0.000 2.392 20 N HA 0.424 5.163 4.740 -0.000 0.000 0.283 20 N C -1.135 174.303 175.510 -0.120 0.000 1.003 20 N CA -0.487 52.502 53.050 -0.103 0.000 0.892 20 N CB 2.216 40.630 38.487 -0.122 0.000 1.193 20 N HN 0.386 nan 8.380 nan 0.000 0.487 21 V N 4.703 124.540 119.914 -0.129 0.000 2.311 21 V HA 0.399 4.518 4.120 -0.000 0.000 0.275 21 V C 0.188 176.164 176.094 -0.197 0.000 1.022 21 V CA -0.502 61.720 62.300 -0.131 0.000 0.830 21 V CB 0.623 32.398 31.823 -0.080 0.000 1.012 21 V HN 0.530 nan 8.190 nan 0.000 0.452 22 I N 4.095 124.500 120.570 -0.275 0.000 2.339 22 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 22 I C 0.970 176.883 176.117 -0.339 0.000 0.994 22 I CA -0.285 60.750 61.300 -0.442 0.000 1.191 22 I CB 1.642 39.172 38.000 -0.782 0.000 1.343 22 I HN 0.656 nan 8.210 nan 0.000 0.458 23 G N 7.010 115.607 108.800 -0.338 0.000 2.333 23 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 23 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 23 G C -0.677 174.083 174.900 -0.233 0.000 1.150 23 G CA -0.371 44.574 45.100 -0.257 0.000 0.895 23 G HN 0.276 nan 8.290 nan 0.000 0.444 24 L N 2.135 123.409 121.223 0.086 0.000 2.312 24 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 24 L C 1.321 178.415 176.870 0.373 0.000 1.070 24 L CA -0.554 54.444 54.840 0.263 0.000 0.805 24 L CB 1.419 43.633 42.059 0.259 0.000 1.174 24 L HN 0.653 nan 8.230 nan 0.000 0.434 25 T N 0.363 115.160 114.554 0.405 0.000 2.928 25 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 25 T C 0.401 175.217 174.700 0.194 0.000 1.035 25 T CA -0.591 61.707 62.100 0.330 0.000 1.145 25 T CB 0.306 69.320 68.868 0.244 0.000 0.963 25 T HN 0.571 nan 8.240 nan 0.000 0.545 26 R N 1.770 122.354 120.500 0.139 0.000 2.543 26 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 26 R C 0.842 177.170 176.300 0.047 0.000 1.074 26 R CA 1.004 57.148 56.100 0.073 0.000 1.076 26 R CB -0.327 29.988 30.300 0.025 0.000 0.993 26 R HN 1.179 nan 8.270 nan 0.000 0.459 27 G N 1.185 110.004 108.800 0.032 0.000 2.298 27 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.309 27 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.309 27 G C 0.014 174.928 174.900 0.023 0.000 1.279 27 G CA -0.147 44.964 45.100 0.019 0.000 1.042 27 G HN 0.685 nan 8.290 nan 0.000 0.480 28 A N -0.784 122.047 122.820 0.018 0.000 2.014 28 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 28 A C 1.000 178.597 177.584 0.022 0.000 1.163 28 A CA 2.448 54.495 52.037 0.016 0.000 0.652 28 A CB -0.311 18.696 19.000 0.011 0.000 0.808 28 A HN 0.792 nan 8.150 nan 0.000 0.449 29 D N -0.798 119.621 120.400 0.031 0.000 2.168 29 D HA 0.465 5.104 4.640 -0.000 0.000 0.246 29 D C -0.943 175.390 176.300 0.056 0.000 1.050 29 D CA 0.148 54.169 54.000 0.036 0.000 0.857 29 D CB 1.142 41.964 40.800 0.037 0.000 1.169 29 D HN -0.062 nan 8.370 nan 0.000 0.453 30 T N 4.345 118.928 114.554 0.048 0.000 3.154 30 T HA 0.367 4.717 4.350 -0.000 0.000 0.381 30 T C 0.023 174.756 174.700 0.055 0.000 1.368 30 T CA -0.743 61.402 62.100 0.075 0.000 1.155 30 T CB 0.185 69.093 68.868 0.067 0.000 1.120 30 T HN 0.380 nan 8.240 nan 0.000 0.570 31 R N 0.814 121.372 120.500 0.096 0.000 2.950 31 R HA 0.723 5.063 4.340 -0.000 0.000 0.253 31 R C -1.280 175.171 176.300 0.251 0.000 1.168 31 R CA -0.914 55.210 56.100 0.040 0.000 1.014 31 R CB 0.870 31.183 30.300 0.021 0.000 1.228 31 R HN 0.076 nan 8.270 nan 0.000 0.487 32 F N 1.732 121.706 119.950 0.040 0.000 2.411 32 F HA 0.253 4.779 4.527 -0.001 0.000 0.350 32 F C 1.085 176.902 175.800 0.028 0.000 1.114 32 F CA -1.065 56.928 58.000 -0.011 0.000 1.135 32 F CB 1.024 39.997 39.000 -0.045 0.000 1.120 32 F HN 0.796 nan 8.300 nan 0.000 0.495 33 H N -0.750 118.471 119.070 0.252 0.000 2.740 33 H HA 0.270 4.826 4.556 -0.001 0.000 0.265 33 H C -0.343 175.105 175.328 0.200 0.000 0.978 33 H CA 0.153 56.311 56.048 0.183 0.000 1.198 33 H CB 0.251 30.102 29.762 0.147 0.000 1.467 33 H HN 0.563 nan 8.280 nan 0.000 0.511 34 H N 0.124 118.975 119.070 -0.365 0.000 3.085 34 H HA 0.459 5.015 4.556 -0.001 0.000 0.356 34 H C -1.598 173.591 175.328 -0.232 0.000 1.178 34 H CA -0.563 55.380 56.048 -0.176 0.000 1.214 34 H CB 1.871 31.583 29.762 -0.084 0.000 1.881 34 H HN 0.232 nan 8.280 nan 0.000 0.538 35 S N 3.674 118.885 115.700 -0.816 0.000 2.605 35 S HA 0.424 4.894 4.470 -0.000 0.000 0.308 35 S C -0.931 173.241 174.600 -0.714 0.000 1.113 35 S CA -0.868 56.959 58.200 -0.622 0.000 1.049 35 S CB 1.611 64.574 63.200 -0.396 0.000 1.001 35 S HN 0.634 nan 8.310 nan 0.000 0.480 36 E N 2.606 122.585 120.200 -0.368 0.000 2.146 36 E HA 0.455 4.805 4.350 -0.000 0.000 0.282 36 E C -1.078 175.461 176.600 -0.103 0.000 0.989 36 E CA -0.368 55.955 56.400 -0.128 0.000 0.799 36 E CB 0.757 30.493 29.700 0.060 0.000 1.088 36 E HN 0.540 nan 8.360 nan 0.000 0.397 37 K N 3.591 123.944 120.400 -0.077 0.000 2.258 37 K HA 0.399 4.719 4.320 -0.000 0.000 0.284 37 K C -0.730 175.854 176.600 -0.027 0.000 1.051 37 K CA -0.107 56.147 56.287 -0.054 0.000 0.923 37 K CB 0.704 33.175 32.500 -0.048 0.000 1.046 37 K HN 0.492 nan 8.250 nan 0.000 0.474 38 L N 2.900 124.108 121.223 -0.024 0.000 2.329 38 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 38 L C -0.233 176.631 176.870 -0.009 0.000 1.014 38 L CA -1.053 53.779 54.840 -0.012 0.000 0.814 38 L CB 1.712 43.766 42.059 -0.010 0.000 1.257 38 L HN 0.555 nan 8.230 nan 0.000 0.424 39 D N 1.811 122.209 120.400 -0.005 0.000 2.354 39 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 39 D C 0.012 176.312 176.300 -0.000 0.000 1.138 39 D CA -0.413 53.586 54.000 -0.003 0.000 0.958 39 D CB 1.139 41.938 40.800 -0.003 0.000 1.144 39 D HN 0.287 nan 8.370 nan 0.000 0.458 40 K N 0.092 120.492 120.400 0.000 0.000 2.466 40 K HA 0.143 4.462 4.320 -0.000 0.000 0.278 40 K C 0.903 177.505 176.600 0.002 0.000 1.048 40 K CA 0.860 57.148 56.287 0.002 0.000 1.088 40 K CB -0.188 32.312 32.500 -0.000 0.000 0.884 40 K HN 0.612 nan 8.250 nan 0.000 0.478 41 G N 2.964 111.767 108.800 0.006 0.000 2.234 41 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 41 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 41 G C -0.251 174.654 174.900 0.009 0.000 0.997 41 G CA 0.094 45.197 45.100 0.005 0.000 0.623 41 G HN 0.683 nan 8.290 nan 0.000 0.514 42 E N 0.073 120.278 120.200 0.008 0.000 2.398 42 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 42 E C -0.181 176.428 176.600 0.015 0.000 1.046 42 E CA -0.040 56.365 56.400 0.008 0.000 0.908 42 E CB 1.820 31.523 29.700 0.004 0.000 0.963 42 E HN 0.148 nan 8.360 nan 0.000 0.431 43 V N 3.645 123.567 119.914 0.013 0.000 2.540 43 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 43 V C -0.823 175.275 176.094 0.007 0.000 1.035 43 V CA -0.813 61.499 62.300 0.020 0.000 0.873 43 V CB 1.587 33.425 31.823 0.026 0.000 0.992 43 V HN 0.409 nan 8.190 nan 0.000 0.428 44 L N 6.610 127.837 121.223 0.007 0.000 2.349 44 L HA 0.688 5.027 4.340 -0.000 0.000 0.278 44 L C -0.802 176.065 176.870 -0.005 0.000 0.996 44 L CA 0.066 54.903 54.840 -0.006 0.000 0.825 44 L CB 1.466 43.520 42.059 -0.008 0.000 1.243 44 L HN 0.570 nan 8.230 nan 0.000 0.412 45 I N 5.406 125.960 120.570 -0.027 0.000 2.354 45 I HA 0.717 4.887 4.170 -0.000 0.000 0.286 45 I C -0.186 175.898 176.117 -0.054 0.000 1.007 45 I CA -0.362 60.919 61.300 -0.032 0.000 1.167 45 I CB 1.571 39.497 38.000 -0.124 0.000 1.320 45 I HN 0.744 nan 8.210 nan 0.000 0.458 46 A N 6.143 128.956 122.820 -0.011 0.000 2.374 46 A HA 0.642 4.962 4.320 -0.000 0.000 0.305 46 A C -0.662 176.889 177.584 -0.055 0.000 1.053 46 A CA -0.612 51.395 52.037 -0.050 0.000 0.726 46 A CB 1.170 20.123 19.000 -0.077 0.000 1.229 46 A HN 0.686 nan 8.150 nan 0.000 0.431 47 Q N 0.656 120.433 119.800 -0.037 0.000 2.260 47 Q HA 0.466 4.806 4.340 -0.000 0.000 0.238 47 Q C -1.130 174.797 176.000 -0.122 0.000 0.948 47 Q CA -0.252 55.546 55.803 -0.008 0.000 0.895 47 Q CB 0.999 29.781 28.738 0.073 0.000 1.218 47 Q HN 0.652 nan 8.270 nan 0.000 0.470 48 F N 0.955 120.961 119.950 0.093 0.000 2.471 48 F HA 0.199 4.726 4.527 -0.000 0.000 0.353 48 F C 1.026 176.865 175.800 0.065 0.000 1.113 48 F CA 0.132 58.176 58.000 0.074 0.000 1.262 48 F CB 0.815 39.846 39.000 0.052 0.000 1.146 48 F HN 0.489 nan 8.300 nan 0.000 0.578 49 T N -1.884 112.821 114.554 0.253 0.000 2.778 49 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 49 T C 0.762 175.507 174.700 0.075 0.000 1.144 49 T CA -0.717 61.468 62.100 0.142 0.000 1.010 49 T CB 1.351 70.298 68.868 0.132 0.000 1.325 49 T HN 0.648 nan 8.240 nan 0.000 0.515 50 E N -0.187 120.010 120.200 -0.005 0.000 2.130 50 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 50 E C 1.273 177.688 176.600 -0.308 0.000 0.998 50 E CA 1.876 58.170 56.400 -0.177 0.000 0.806 50 E CB -0.224 29.306 29.700 -0.283 0.000 0.738 50 E HN 0.773 nan 8.360 nan 0.000 0.459 51 H N -1.567 117.479 119.070 -0.040 0.000 2.595 51 H HA 0.212 4.767 4.556 -0.000 0.000 0.265 51 H C -0.278 175.001 175.328 -0.081 0.000 0.953 51 H CA 0.816 56.778 56.048 -0.143 0.000 1.197 51 H CB 0.980 30.552 29.762 -0.317 0.000 1.438 51 H HN -0.103 nan 8.280 nan 0.000 0.531 52 T N -0.081 114.580 114.554 0.178 0.000 2.864 52 T HA 0.207 4.557 4.350 -0.000 0.000 0.299 52 T C 0.454 175.369 174.700 0.358 0.000 1.011 52 T CA -0.451 61.853 62.100 0.340 0.000 0.975 52 T CB 1.308 70.403 68.868 0.378 0.000 0.962 52 T HN 0.291 nan 8.240 nan 0.000 0.448 53 S N 1.072 116.956 115.700 0.307 0.000 2.603 53 S HA 0.667 5.136 4.470 -0.000 0.000 0.232 53 S C 0.453 175.186 174.600 0.220 0.000 1.016 53 S CA -0.304 58.023 58.200 0.211 0.000 0.976 53 S CB 0.520 63.759 63.200 0.065 0.000 0.921 53 S HN 0.853 nan 8.310 nan 0.000 0.516 54 A N 0.843 123.885 122.820 0.369 0.000 2.574 54 A HA 0.792 5.111 4.320 -0.000 0.000 0.297 54 A C -1.487 176.272 177.584 0.292 0.000 1.062 54 A CA -0.730 51.519 52.037 0.353 0.000 0.686 54 A CB 1.060 20.173 19.000 0.189 0.000 1.285 54 A HN 0.382 nan 8.150 nan 0.000 0.403 55 I N 1.278 121.984 120.570 0.227 0.000 2.499 55 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 55 I C -0.307 175.823 176.117 0.021 0.000 1.048 55 I CA -0.470 60.864 61.300 0.057 0.000 1.062 55 I CB 2.250 40.230 38.000 -0.033 0.000 1.238 55 I HN 0.693 nan 8.210 nan 0.000 0.426 56 K N 5.897 126.262 120.400 -0.057 0.000 2.244 56 K HA 0.707 5.027 4.320 -0.000 0.000 0.260 56 K C -1.533 175.009 176.600 -0.096 0.000 0.951 56 K CA -0.514 55.737 56.287 -0.060 0.000 0.826 56 K CB 1.936 34.392 32.500 -0.073 0.000 1.108 56 K HN 0.394 nan 8.250 nan 0.000 0.433 57 V N 5.042 124.922 119.914 -0.056 0.000 2.409 57 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 57 V C -0.375 175.694 176.094 -0.042 0.000 1.020 57 V CA -0.835 61.431 62.300 -0.058 0.000 0.848 57 V CB 1.409 33.207 31.823 -0.041 0.000 0.990 57 V HN 0.766 nan 8.190 nan 0.000 0.430 58 R N 3.005 123.474 120.500 -0.051 0.000 2.494 58 R HA 0.758 5.098 4.340 -0.000 0.000 0.305 58 R C 0.306 176.593 176.300 -0.023 0.000 0.959 58 R CA -0.018 56.064 56.100 -0.031 0.000 0.864 58 R CB 1.988 32.266 30.300 -0.036 0.000 1.159 58 R HN 1.123 nan 8.270 nan 0.000 0.446 59 G N 1.966 110.760 108.800 -0.009 0.000 2.592 59 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.684 59 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.684 59 G C -1.232 173.670 174.900 0.004 0.000 1.291 59 G CA -0.940 44.158 45.100 -0.003 0.000 0.891 59 G HN 0.508 nan 8.290 nan 0.000 0.544 60 K N 0.271 120.677 120.400 0.010 0.000 2.316 60 K HA 0.632 4.951 4.320 -0.000 0.000 0.289 60 K C 0.231 176.850 176.600 0.031 0.000 1.070 60 K CA 0.377 56.676 56.287 0.021 0.000 0.928 60 K CB 0.291 32.803 32.500 0.020 0.000 1.039 60 K HN 1.618 nan 8.250 nan 0.000 0.480 61 A N 4.077 126.925 122.820 0.047 0.000 2.594 61 A HA 0.323 4.642 4.320 -0.000 0.000 0.295 61 A C -2.222 175.434 177.584 0.120 0.000 1.071 61 A CA -0.743 51.335 52.037 0.068 0.000 0.685 61 A CB 0.822 19.841 19.000 0.032 0.000 1.285 61 A HN 0.705 nan 8.150 nan 0.000 0.405 62 Y N 1.436 121.736 120.300 -0.001 0.000 2.328 62 Y HA 0.744 5.293 4.550 -0.000 0.000 0.337 62 Y C -0.750 175.152 175.900 0.003 0.000 1.008 62 Y CA -0.831 57.271 58.100 0.002 0.000 1.129 62 Y CB 0.922 39.385 38.460 0.004 0.000 1.185 62 Y HN 0.531 nan 8.280 nan 0.000 0.476 63 I N 6.360 126.628 120.570 -0.503 0.000 2.466 63 I HA 0.347 4.516 4.170 -0.000 0.000 0.289 63 I C -1.056 174.776 176.117 -0.476 0.000 1.026 63 I CA -0.769 60.322 61.300 -0.347 0.000 1.078 63 I CB 1.999 39.894 38.000 -0.174 0.000 1.249 63 I HN 0.516 nan 8.210 nan 0.000 0.429 64 Q N 4.656 124.270 119.800 -0.311 0.000 2.333 64 Q HA 0.608 4.948 4.340 -0.000 0.000 0.267 64 Q C -0.440 175.458 176.000 -0.169 0.000 1.012 64 Q CA -0.730 54.935 55.803 -0.230 0.000 0.824 64 Q CB 2.765 31.425 28.738 -0.129 0.000 1.290 64 Q HN 0.776 nan 8.270 nan 0.000 0.449 65 T N -2.379 112.069 114.554 -0.177 0.000 2.831 65 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 65 T C 0.671 175.213 174.700 -0.262 0.000 1.070 65 T CA -0.911 61.048 62.100 -0.235 0.000 1.010 65 T CB 1.521 70.275 68.868 -0.190 0.000 1.264 65 T HN 0.681 nan 8.240 nan 0.000 0.532 66 R N -0.396 119.873 120.500 -0.386 0.000 2.170 66 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 66 R C 1.077 177.220 176.300 -0.261 0.000 1.145 66 R CA 1.579 57.458 56.100 -0.368 0.000 0.984 66 R CB -0.415 29.606 30.300 -0.465 0.000 0.869 66 R HN 0.700 nan 8.270 nan 0.000 0.455 67 H N -1.210 117.822 119.070 -0.063 0.000 2.551 67 H HA 0.332 4.888 4.556 -0.000 0.000 0.271 67 H C 0.948 176.251 175.328 -0.042 0.000 0.984 67 H CA 0.779 56.801 56.048 -0.043 0.000 1.164 67 H CB 0.778 30.520 29.762 -0.033 0.000 1.437 67 H HN 0.484 nan 8.280 nan 0.000 0.550 68 G N 0.133 108.941 108.800 0.012 0.000 2.298 68 G HA2 0.003 3.962 3.960 -0.000 0.000 0.309 68 G HA3 0.003 3.962 3.960 -0.000 0.000 0.309 68 G C -0.927 173.938 174.900 -0.058 0.000 1.279 68 G CA -0.422 44.674 45.100 -0.006 0.000 1.042 68 G HN 0.370 nan 8.290 nan 0.000 0.480 69 V N -1.493 118.385 119.914 -0.061 0.000 2.769 69 V HA 0.954 5.073 4.120 -0.000 0.000 0.312 69 V C 0.199 176.226 176.094 -0.113 0.000 1.058 69 V CA -0.768 61.438 62.300 -0.156 0.000 0.952 69 V CB 1.656 33.406 31.823 -0.121 0.000 1.019 69 V HN 1.601 nan 8.190 nan 0.000 0.445 70 I N 0.761 121.218 120.570 -0.188 0.000 2.908 70 I HA 0.556 4.726 4.170 -0.000 0.000 0.300 70 I C -1.130 174.938 176.117 -0.082 0.000 1.385 70 I CA -0.381 60.870 61.300 -0.083 0.000 1.004 70 I CB 2.604 40.574 38.000 -0.051 0.000 1.309 70 I HN 0.889 nan 8.210 nan 0.000 0.449 71 E N 3.310 123.516 120.200 0.010 0.000 2.187 71 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 71 E C -0.987 175.630 176.600 0.028 0.000 0.896 71 E CA -0.664 55.767 56.400 0.050 0.000 0.766 71 E CB 2.032 31.803 29.700 0.119 0.000 1.142 71 E HN 0.585 nan 8.360 nan 0.000 0.408 72 S N 2.509 118.223 115.700 0.022 0.000 2.632 72 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 72 S C -0.144 174.470 174.600 0.024 0.000 1.260 72 S CA -0.836 57.373 58.200 0.016 0.000 1.010 72 S CB 1.354 64.558 63.200 0.005 0.000 0.965 72 S HN 0.422 nan 8.310 nan 0.000 0.534 73 E N 0.098 120.309 120.200 0.018 0.000 2.238 73 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 73 E C -0.012 176.596 176.600 0.013 0.000 0.887 73 E CA -1.142 55.269 56.400 0.018 0.000 0.769 73 E CB 2.018 31.729 29.700 0.018 0.000 1.187 73 E HN 0.771 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.807 108.800 0.011 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 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925