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_M DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.000 174.723 174.700 0.038 0.000 0.000 5 T CA 0.000 62.117 62.100 0.028 0.000 0.000 5 T CB 0.000 68.876 68.868 0.014 0.000 0.000 6 N N 1.124 119.852 118.700 0.047 0.000 2.320 6 N HA 0.309 5.049 4.740 -0.000 0.000 0.237 6 N C -0.145 175.420 175.510 0.092 0.000 1.129 6 N CA -0.245 52.843 53.050 0.062 0.000 0.854 6 N CB 0.329 38.846 38.487 0.050 0.000 1.083 6 N HN 0.272 nan 8.380 nan 0.000 0.504 7 S N 0.097 115.862 115.700 0.108 0.000 2.589 7 S HA -0.002 4.468 4.470 -0.000 0.000 0.265 7 S C 0.031 174.750 174.600 0.198 0.000 1.342 7 S CA -0.307 57.982 58.200 0.148 0.000 1.005 7 S CB 0.830 64.135 63.200 0.175 0.000 0.909 7 S HN 0.260 nan 8.310 nan 0.000 0.555 8 D N 0.268 120.794 120.400 0.210 0.000 2.361 8 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 8 D C -0.366 176.056 176.300 0.202 0.000 1.200 8 D CA 0.123 54.225 54.000 0.170 0.000 0.915 8 D CB 0.386 41.242 40.800 0.094 0.000 1.170 8 D HN 0.358 nan 8.370 nan 0.000 0.444 9 F N -1.046 118.881 119.950 -0.038 0.000 2.650 9 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 9 F C -0.912 174.795 175.800 -0.155 0.000 1.091 9 F CA -1.199 56.715 58.000 -0.144 0.000 0.962 9 F CB 0.789 39.728 39.000 -0.102 0.000 1.363 9 F HN 0.100 nan 8.300 nan 0.000 0.482 10 V N -0.319 119.571 119.914 -0.041 0.000 2.864 10 V HA 0.884 5.003 4.120 -0.000 0.000 0.314 10 V C -1.222 174.919 176.094 0.078 0.000 1.073 10 V CA -1.082 61.158 62.300 -0.100 0.000 0.956 10 V CB 1.334 33.062 31.823 -0.158 0.000 1.023 10 V HN 0.857 nan 8.190 nan 0.000 0.435 11 V N 4.366 124.296 119.914 0.026 0.000 2.417 11 V HA 0.598 4.718 4.120 -0.000 0.000 0.291 11 V C -0.359 175.731 176.094 -0.006 0.000 1.024 11 V CA -0.262 62.077 62.300 0.065 0.000 0.861 11 V CB 1.369 33.252 31.823 0.100 0.000 0.985 11 V HN 0.814 nan 8.190 nan 0.000 0.436 12 I N 4.669 125.245 120.570 0.011 0.000 2.466 12 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 12 I C -0.289 175.855 176.117 0.044 0.000 1.026 12 I CA -0.363 60.940 61.300 0.005 0.000 1.078 12 I CB 1.850 39.840 38.000 -0.016 0.000 1.249 12 I HN 0.498 nan 8.210 nan 0.000 0.429 13 K N 5.619 126.073 120.400 0.090 0.000 2.358 13 K HA 0.763 5.083 4.320 -0.000 0.000 0.260 13 K C -0.589 176.061 176.600 0.083 0.000 0.956 13 K CA -0.602 55.746 56.287 0.102 0.000 0.834 13 K CB 1.570 34.168 32.500 0.163 0.000 1.102 13 K HN 0.712 nan 8.250 nan 0.000 0.431 14 A N 5.271 128.119 122.820 0.046 0.000 2.492 14 A HA 0.191 4.511 4.320 -0.000 0.000 0.254 14 A C 0.620 178.224 177.584 0.033 0.000 1.091 14 A CA -0.197 51.859 52.037 0.032 0.000 0.768 14 A CB -0.077 18.932 19.000 0.014 0.000 1.028 14 A HN 0.924 nan 8.150 nan 0.000 0.498 15 L N 1.557 122.801 121.223 0.035 0.000 2.607 15 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 15 L C 0.879 177.756 176.870 0.013 0.000 1.123 15 L CA 0.302 55.156 54.840 0.024 0.000 0.890 15 L CB -0.429 41.650 42.059 0.033 0.000 1.103 15 L HN 0.950 nan 8.230 nan 0.000 0.468 16 E N -1.961 118.246 120.200 0.011 0.000 2.449 16 E HA 0.292 4.642 4.350 -0.000 0.000 0.278 16 E C -1.450 175.151 176.600 0.003 0.000 0.992 16 E CA -0.986 55.417 56.400 0.005 0.000 0.807 16 E CB 1.176 30.879 29.700 0.006 0.000 1.350 16 E HN -0.220 nan 8.360 nan 0.000 0.462 17 D N -0.241 120.159 120.400 0.000 0.000 2.368 17 D HA 0.318 4.958 4.640 -0.000 0.000 0.240 17 D C 1.004 177.302 176.300 -0.004 0.000 1.169 17 D CA 1.670 55.669 54.000 -0.002 0.000 0.906 17 D CB 1.002 41.800 40.800 -0.002 0.000 1.187 17 D HN 0.853 nan 8.370 nan 0.000 0.435 18 G N 0.022 108.817 108.800 -0.008 0.000 2.159 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 18 G C 0.389 175.279 174.900 -0.018 0.000 0.977 18 G CA 0.174 45.266 45.100 -0.013 0.000 0.652 18 G HN 0.489 nan 8.290 nan 0.000 0.531 19 V N 1.250 121.155 119.914 -0.016 0.000 2.694 19 V HA 0.148 4.268 4.120 -0.000 0.000 0.306 19 V C 0.736 176.805 176.094 -0.042 0.000 1.054 19 V CA 0.312 62.599 62.300 -0.022 0.000 1.161 19 V CB 0.913 32.728 31.823 -0.013 0.000 0.916 19 V HN 0.449 nan 8.190 nan 0.000 0.490 20 N N 3.251 121.916 118.700 -0.058 0.000 2.372 20 N HA 0.438 5.178 4.740 -0.000 0.000 0.285 20 N C -1.194 174.247 175.510 -0.116 0.000 1.008 20 N CA -0.511 52.480 53.050 -0.097 0.000 0.880 20 N CB 2.300 40.718 38.487 -0.115 0.000 1.239 20 N HN 0.371 nan 8.380 nan 0.000 0.484 21 V N 4.351 124.189 119.914 -0.127 0.000 2.328 21 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 21 V C 0.166 176.140 176.094 -0.200 0.000 1.021 21 V CA -0.500 61.722 62.300 -0.129 0.000 0.838 21 V CB 0.811 32.586 31.823 -0.080 0.000 0.999 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 I N 4.032 124.439 120.570 -0.272 0.000 2.378 22 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 22 I C 0.895 176.810 176.117 -0.336 0.000 0.992 22 I CA -0.342 60.691 61.300 -0.443 0.000 1.154 22 I CB 1.787 39.315 38.000 -0.787 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.448 23 G N 6.804 115.394 108.800 -0.350 0.000 2.325 23 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 23 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 23 G C -0.732 174.062 174.900 -0.177 0.000 1.134 23 G CA -0.374 44.577 45.100 -0.248 0.000 0.876 23 G HN 0.270 nan 8.290 nan 0.000 0.452 24 L N 2.065 123.362 121.223 0.123 0.000 2.312 24 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 24 L C 1.337 178.442 176.870 0.391 0.000 1.070 24 L CA -0.478 54.532 54.840 0.283 0.000 0.805 24 L CB 1.447 43.656 42.059 0.250 0.000 1.174 24 L HN 0.660 nan 8.230 nan 0.000 0.434 25 T N 0.485 115.279 114.554 0.400 0.000 2.928 25 T HA 0.184 4.534 4.350 -0.000 0.000 0.305 25 T C 0.399 175.202 174.700 0.171 0.000 1.035 25 T CA -0.629 61.644 62.100 0.289 0.000 1.145 25 T CB 0.310 69.303 68.868 0.209 0.000 0.963 25 T HN 0.572 nan 8.240 nan 0.000 0.545 26 R N 1.752 122.321 120.500 0.114 0.000 2.590 26 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 26 R C 0.800 177.123 176.300 0.037 0.000 1.061 26 R CA 1.009 57.143 56.100 0.057 0.000 1.081 26 R CB -0.378 29.930 30.300 0.014 0.000 0.984 26 R HN 1.190 nan 8.270 nan 0.000 0.448 27 G N 1.112 109.927 108.800 0.025 0.000 2.316 27 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.349 27 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.349 27 G C 0.069 174.981 174.900 0.020 0.000 1.274 27 G CA -0.151 44.958 45.100 0.015 0.000 1.018 27 G HN 0.701 nan 8.290 nan 0.000 0.486 28 A N -0.805 122.024 122.820 0.016 0.000 2.015 28 A HA 0.283 4.603 4.320 -0.000 0.000 0.219 28 A C 1.075 178.672 177.584 0.022 0.000 1.163 28 A CA 2.508 54.554 52.037 0.015 0.000 0.646 28 A CB -0.375 18.631 19.000 0.010 0.000 0.806 28 A HN 0.775 nan 8.150 nan 0.000 0.448 29 D N -0.815 119.603 120.400 0.030 0.000 2.225 29 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 29 D C -0.832 175.502 176.300 0.057 0.000 1.052 29 D CA 0.325 54.347 54.000 0.037 0.000 0.909 29 D CB 1.048 41.872 40.800 0.040 0.000 1.186 29 D HN -0.035 nan 8.370 nan 0.000 0.431 30 T N 3.812 118.399 114.554 0.055 0.000 3.150 30 T HA 0.340 4.689 4.350 -0.000 0.000 0.383 30 T C 0.022 174.768 174.700 0.077 0.000 1.313 30 T CA -0.761 61.390 62.100 0.084 0.000 1.235 30 T CB 0.248 69.161 68.868 0.074 0.000 1.088 30 T HN 0.367 nan 8.240 nan 0.000 0.556 31 R N 0.711 121.280 120.500 0.116 0.000 2.960 31 R HA 0.740 5.080 4.340 -0.000 0.000 0.249 31 R C -1.102 175.380 176.300 0.303 0.000 1.192 31 R CA -0.877 55.270 56.100 0.079 0.000 1.035 31 R CB 0.801 31.130 30.300 0.048 0.000 1.234 31 R HN 0.063 nan 8.270 nan 0.000 0.493 32 F N 1.478 121.463 119.950 0.059 0.000 2.396 32 F HA 0.229 4.756 4.527 -0.000 0.000 0.343 32 F C 1.225 177.076 175.800 0.084 0.000 1.104 32 F CA -0.874 57.142 58.000 0.027 0.000 1.161 32 F CB 1.000 39.989 39.000 -0.020 0.000 1.146 32 F HN 0.823 nan 8.300 nan 0.000 0.522 33 H N -1.163 118.052 119.070 0.240 0.000 3.058 33 H HA 0.270 4.826 4.556 -0.000 0.000 0.258 33 H C -0.430 175.014 175.328 0.193 0.000 1.015 33 H CA 0.073 56.227 56.048 0.177 0.000 1.210 33 H CB 0.378 30.224 29.762 0.142 0.000 1.481 33 H HN 0.555 nan 8.280 nan 0.000 0.492 34 H N -0.104 118.730 119.070 -0.394 0.000 3.085 34 H HA 0.486 5.042 4.556 -0.000 0.000 0.356 34 H C -1.650 173.520 175.328 -0.264 0.000 1.178 34 H CA -0.736 55.178 56.048 -0.222 0.000 1.214 34 H CB 2.155 31.821 29.762 -0.160 0.000 1.881 34 H HN 0.167 nan 8.280 nan 0.000 0.538 35 S N 3.515 118.708 115.700 -0.845 0.000 2.640 35 S HA 0.314 4.784 4.470 -0.000 0.000 0.320 35 S C -0.956 173.209 174.600 -0.725 0.000 1.097 35 S CA -0.712 57.114 58.200 -0.622 0.000 1.092 35 S CB 0.706 63.685 63.200 -0.368 0.000 0.988 35 S HN 0.638 nan 8.310 nan 0.000 0.470 36 E N 3.941 123.893 120.200 -0.414 0.000 2.167 36 E HA 0.326 4.676 4.350 -0.000 0.000 0.284 36 E C -0.660 175.874 176.600 -0.111 0.000 1.016 36 E CA -0.559 55.751 56.400 -0.150 0.000 0.817 36 E CB 0.520 30.256 29.700 0.060 0.000 1.080 36 E HN 0.381 nan 8.360 nan 0.000 0.397 37 K N 4.917 125.268 120.400 -0.081 0.000 2.227 37 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 37 K C -0.373 176.211 176.600 -0.027 0.000 1.041 37 K CA -0.343 55.911 56.287 -0.055 0.000 0.905 37 K CB 0.598 33.070 32.500 -0.047 0.000 1.068 37 K HN 0.532 nan 8.250 nan 0.000 0.470 38 L N 2.502 123.711 121.223 -0.024 0.000 2.329 38 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 38 L C 0.108 176.974 176.870 -0.008 0.000 1.014 38 L CA -1.005 53.828 54.840 -0.011 0.000 0.814 38 L CB 1.504 43.558 42.059 -0.008 0.000 1.257 38 L HN 0.415 nan 8.230 nan 0.000 0.424 39 D N 1.624 122.022 120.400 -0.004 0.000 2.312 39 D HA 0.109 4.749 4.640 -0.000 0.000 0.248 39 D C -0.034 176.267 176.300 0.001 0.000 1.086 39 D CA -0.454 53.545 54.000 -0.002 0.000 0.948 39 D CB 1.273 42.072 40.800 -0.002 0.000 1.162 39 D HN 0.302 nan 8.370 nan 0.000 0.446 40 K N 0.077 120.477 120.400 0.001 0.000 2.491 40 K HA 0.126 4.446 4.320 -0.000 0.000 0.279 40 K C 0.958 177.559 176.600 0.003 0.000 1.026 40 K CA 0.930 57.218 56.287 0.003 0.000 1.070 40 K CB -0.129 32.371 32.500 0.001 0.000 0.887 40 K HN 0.615 nan 8.250 nan 0.000 0.481 41 G N 2.893 111.697 108.800 0.007 0.000 2.241 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 41 G C -0.220 174.686 174.900 0.010 0.000 0.998 41 G CA 0.156 45.260 45.100 0.006 0.000 0.621 41 G HN 0.683 nan 8.290 nan 0.000 0.519 42 E N 0.088 120.294 120.200 0.010 0.000 2.383 42 E HA 0.455 4.805 4.350 -0.000 0.000 0.264 42 E C -0.141 176.469 176.600 0.017 0.000 1.050 42 E CA -0.072 56.334 56.400 0.010 0.000 0.896 42 E CB 1.782 31.485 29.700 0.005 0.000 0.982 42 E HN 0.143 nan 8.360 nan 0.000 0.424 43 V N 3.725 123.649 119.914 0.016 0.000 2.555 43 V HA 0.323 4.442 4.120 -0.000 0.000 0.302 43 V C -0.737 175.364 176.094 0.011 0.000 1.038 43 V CA -0.804 61.510 62.300 0.024 0.000 0.887 43 V CB 1.614 33.456 31.823 0.033 0.000 0.991 43 V HN 0.418 nan 8.190 nan 0.000 0.434 44 L N 6.376 127.605 121.223 0.010 0.000 2.362 44 L HA 0.710 5.049 4.340 -0.000 0.000 0.275 44 L C -0.863 176.008 176.870 0.002 0.000 0.998 44 L CA 0.078 54.917 54.840 -0.002 0.000 0.820 44 L CB 1.526 43.582 42.059 -0.005 0.000 1.270 44 L HN 0.570 nan 8.230 nan 0.000 0.415 45 I N 5.282 125.843 120.570 -0.015 0.000 2.382 45 I HA 0.750 4.920 4.170 -0.000 0.000 0.286 45 I C -0.299 175.796 176.117 -0.038 0.000 1.002 45 I CA -0.365 60.931 61.300 -0.006 0.000 1.135 45 I CB 1.707 39.657 38.000 -0.083 0.000 1.288 45 I HN 0.743 nan 8.210 nan 0.000 0.448 46 A N 5.999 128.819 122.820 -0.001 0.000 2.374 46 A HA 0.659 4.979 4.320 -0.000 0.000 0.305 46 A C -0.749 176.800 177.584 -0.058 0.000 1.053 46 A CA -0.607 51.400 52.037 -0.049 0.000 0.726 46 A CB 1.279 20.233 19.000 -0.077 0.000 1.229 46 A HN 0.681 nan 8.150 nan 0.000 0.431 47 Q N 0.593 120.364 119.800 -0.047 0.000 2.260 47 Q HA 0.483 4.823 4.340 -0.000 0.000 0.238 47 Q C -1.114 174.806 176.000 -0.134 0.000 0.948 47 Q CA -0.339 55.448 55.803 -0.027 0.000 0.895 47 Q CB 1.050 29.817 28.738 0.048 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.854 120.859 119.950 0.091 0.000 2.418 48 F HA 0.220 4.747 4.527 -0.000 0.000 0.341 48 F C 1.022 176.859 175.800 0.062 0.000 1.120 48 F CA 0.154 58.197 58.000 0.071 0.000 1.232 48 F CB 0.935 39.966 39.000 0.051 0.000 1.175 48 F HN 0.512 nan 8.300 nan 0.000 0.569 49 T N -2.041 112.668 114.554 0.258 0.000 2.681 49 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 49 T C 0.722 175.462 174.700 0.065 0.000 1.157 49 T CA -0.700 61.483 62.100 0.138 0.000 1.025 49 T CB 1.276 70.221 68.868 0.129 0.000 1.441 49 T HN 0.616 nan 8.240 nan 0.000 0.504 50 E N -0.161 120.023 120.200 -0.025 0.000 2.097 50 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 50 E C 1.381 177.796 176.600 -0.308 0.000 1.000 50 E CA 1.891 58.171 56.400 -0.200 0.000 0.804 50 E CB -0.232 29.270 29.700 -0.329 0.000 0.740 50 E HN 0.761 nan 8.360 nan 0.000 0.454 51 H N -1.570 117.472 119.070 -0.046 0.000 2.562 51 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 51 H C -0.237 175.013 175.328 -0.130 0.000 0.959 51 H CA 0.861 56.808 56.048 -0.168 0.000 1.204 51 H CB 0.892 30.457 29.762 -0.329 0.000 1.430 51 H HN -0.100 nan 8.280 nan 0.000 0.545 52 T N -0.095 114.559 114.554 0.167 0.000 2.864 52 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 52 T C 0.416 175.329 174.700 0.355 0.000 1.011 52 T CA -0.500 61.810 62.100 0.349 0.000 0.975 52 T CB 1.338 70.460 68.868 0.423 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 S N 0.962 116.834 115.700 0.287 0.000 2.603 53 S HA 0.674 5.144 4.470 -0.000 0.000 0.232 53 S C 0.417 175.105 174.600 0.146 0.000 1.016 53 S CA -0.326 57.971 58.200 0.161 0.000 0.976 53 S CB 0.485 63.704 63.200 0.031 0.000 0.921 53 S HN 0.886 nan 8.310 nan 0.000 0.516 54 A N 0.814 123.842 122.820 0.346 0.000 2.589 54 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 54 A C -1.549 176.218 177.584 0.305 0.000 1.062 54 A CA -0.733 51.507 52.037 0.338 0.000 0.686 54 A CB 0.987 20.092 19.000 0.174 0.000 1.282 54 A HN 0.381 nan 8.150 nan 0.000 0.404 55 I N 1.171 121.889 120.570 0.246 0.000 2.499 55 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 55 I C -0.341 175.796 176.117 0.035 0.000 1.048 55 I CA -0.439 60.907 61.300 0.076 0.000 1.062 55 I CB 2.335 40.327 38.000 -0.013 0.000 1.238 55 I HN 0.686 nan 8.210 nan 0.000 0.426 56 K N 5.862 126.237 120.400 -0.042 0.000 2.292 56 K HA 0.719 5.039 4.320 -0.000 0.000 0.257 56 K C -1.562 174.989 176.600 -0.081 0.000 0.940 56 K CA -0.534 55.727 56.287 -0.042 0.000 0.811 56 K CB 1.928 34.403 32.500 -0.042 0.000 1.120 56 K HN 0.405 nan 8.250 nan 0.000 0.428 57 V N 4.952 124.839 119.914 -0.046 0.000 2.417 57 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 57 V C -0.218 175.856 176.094 -0.033 0.000 1.024 57 V CA -0.844 61.426 62.300 -0.050 0.000 0.861 57 V CB 1.346 33.147 31.823 -0.037 0.000 0.985 57 V HN 0.751 nan 8.190 nan 0.000 0.436 58 R N 2.988 123.463 120.500 -0.042 0.000 2.445 58 R HA 0.735 5.075 4.340 -0.000 0.000 0.308 58 R C 0.338 176.628 176.300 -0.017 0.000 0.961 58 R CA 0.056 56.142 56.100 -0.023 0.000 0.862 58 R CB 1.948 32.231 30.300 -0.027 0.000 1.144 58 R HN 1.128 nan 8.270 nan 0.000 0.447 59 G N 2.060 110.857 108.800 -0.005 0.000 2.661 59 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.685 59 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.685 59 G C -1.124 173.780 174.900 0.006 0.000 1.298 59 G CA -0.876 44.224 45.100 -0.000 0.000 0.855 59 G HN 0.519 nan 8.290 nan 0.000 0.560 60 K N 0.280 120.687 120.400 0.012 0.000 2.312 60 K HA 0.636 4.956 4.320 -0.000 0.000 0.287 60 K C 0.244 176.864 176.600 0.033 0.000 1.062 60 K CA 0.333 56.634 56.287 0.023 0.000 0.934 60 K CB 0.344 32.858 32.500 0.022 0.000 1.027 60 K HN 1.633 nan 8.250 nan 0.000 0.478 61 A N 4.064 126.913 122.820 0.047 0.000 2.594 61 A HA 0.325 4.645 4.320 -0.000 0.000 0.295 61 A C -2.226 175.427 177.584 0.116 0.000 1.071 61 A CA -0.748 51.330 52.037 0.067 0.000 0.685 61 A CB 0.853 19.872 19.000 0.031 0.000 1.285 61 A HN 0.717 nan 8.150 nan 0.000 0.405 62 Y N 1.544 121.843 120.300 -0.002 0.000 2.331 62 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 62 Y C -0.843 175.057 175.900 -0.000 0.000 0.992 62 Y CA -0.816 57.285 58.100 0.000 0.000 1.121 62 Y CB 0.896 39.356 38.460 0.001 0.000 1.184 62 Y HN 0.544 nan 8.280 nan 0.000 0.469 63 I N 6.215 126.490 120.570 -0.492 0.000 2.465 63 I HA 0.361 4.530 4.170 -0.000 0.000 0.291 63 I C -0.976 174.837 176.117 -0.506 0.000 1.014 63 I CA -0.821 60.257 61.300 -0.370 0.000 1.093 63 I CB 2.064 39.951 38.000 -0.188 0.000 1.267 63 I HN 0.521 nan 8.210 nan 0.000 0.431 64 Q N 4.526 124.123 119.800 -0.338 0.000 2.331 64 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 64 Q C -0.475 175.407 176.000 -0.197 0.000 1.006 64 Q CA -0.684 54.966 55.803 -0.254 0.000 0.818 64 Q CB 2.704 31.349 28.738 -0.155 0.000 1.276 64 Q HN 0.794 nan 8.270 nan 0.000 0.450 65 T N -2.234 112.203 114.554 -0.193 0.000 2.742 65 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 65 T C 0.713 175.248 174.700 -0.275 0.000 1.025 65 T CA -0.873 61.077 62.100 -0.251 0.000 1.020 65 T CB 1.415 70.165 68.868 -0.196 0.000 1.317 65 T HN 0.663 nan 8.240 nan 0.000 0.538 66 R N -0.463 119.797 120.500 -0.400 0.000 2.159 66 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 66 R C 1.127 177.281 176.300 -0.243 0.000 1.131 66 R CA 1.556 57.428 56.100 -0.380 0.000 0.982 66 R CB -0.384 29.616 30.300 -0.500 0.000 0.868 66 R HN 0.680 nan 8.270 nan 0.000 0.453 67 H N -1.266 117.766 119.070 -0.064 0.000 2.551 67 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 67 H C 0.884 176.186 175.328 -0.043 0.000 0.984 67 H CA 0.746 56.768 56.048 -0.043 0.000 1.164 67 H CB 0.886 30.629 29.762 -0.032 0.000 1.437 67 H HN 0.485 nan 8.280 nan 0.000 0.550 68 G N 0.099 108.912 108.800 0.022 0.000 2.280 68 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.277 68 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.277 68 G C -0.953 173.912 174.900 -0.058 0.000 1.288 68 G CA -0.400 44.697 45.100 -0.005 0.000 1.075 68 G HN 0.369 nan 8.290 nan 0.000 0.480 69 V N -1.463 118.418 119.914 -0.056 0.000 2.769 69 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 69 V C 0.128 176.160 176.094 -0.104 0.000 1.058 69 V CA -0.715 61.500 62.300 -0.142 0.000 0.952 69 V CB 1.655 33.417 31.823 -0.102 0.000 1.019 69 V HN 1.669 nan 8.190 nan 0.000 0.445 70 I N 0.805 121.270 120.570 -0.175 0.000 2.908 70 I HA 0.550 4.720 4.170 -0.000 0.000 0.300 70 I C -1.080 174.991 176.117 -0.077 0.000 1.385 70 I CA -0.375 60.879 61.300 -0.076 0.000 1.004 70 I CB 2.584 40.555 38.000 -0.050 0.000 1.309 70 I HN 0.888 nan 8.210 nan 0.000 0.449 71 E N 3.567 123.775 120.200 0.012 0.000 2.171 71 E HA 0.403 4.752 4.350 -0.000 0.000 0.271 71 E C -0.847 175.769 176.600 0.026 0.000 0.916 71 E CA -0.664 55.766 56.400 0.050 0.000 0.774 71 E CB 1.858 31.622 29.700 0.106 0.000 1.128 71 E HN 0.590 nan 8.360 nan 0.000 0.403 72 S N 2.688 118.400 115.700 0.020 0.000 2.617 72 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 72 S C -0.011 174.604 174.600 0.024 0.000 1.292 72 S CA -0.765 57.445 58.200 0.016 0.000 1.010 72 S CB 1.386 64.590 63.200 0.006 0.000 0.944 72 S HN 0.435 nan 8.310 nan 0.000 0.536 73 E N -0.218 119.993 120.200 0.019 0.000 2.312 73 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 73 E C -0.198 176.411 176.600 0.014 0.000 0.894 73 E CA -1.079 55.332 56.400 0.019 0.000 0.773 73 E CB 2.123 31.834 29.700 0.018 0.000 1.241 73 E HN 0.802 nan 8.360 nan 0.000 0.432 74 G N 1.448 110.256 108.800 0.013 0.000 2.471 74 G HA2 0.287 4.246 3.960 -0.000 0.000 0.332 74 G HA3 0.287 4.246 3.960 -0.000 0.000 0.332 74 G C -0.049 174.857 174.900 0.010 0.000 1.176 74 G CA -0.675 44.431 45.100 0.010 0.000 0.949 74 G HN 0.320 nan 8.290 nan 0.000 0.488 75 K N 0.000 120.406 120.400 0.010 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.293 56.287 0.009 0.000 0.000 75 K CB 0.000 32.506 32.500 0.009 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000