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_Q 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 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.086 119.818 118.700 0.052 0.000 2.320 6 N HA 0.298 5.038 4.740 -0.000 0.000 0.237 6 N C -0.151 175.417 175.510 0.096 0.000 1.129 6 N CA -0.279 52.812 53.050 0.069 0.000 0.854 6 N CB 0.338 38.858 38.487 0.055 0.000 1.083 6 N HN 0.273 nan 8.380 nan 0.000 0.504 7 S N 0.076 115.844 115.700 0.113 0.000 2.589 7 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 7 S C 0.035 174.755 174.600 0.200 0.000 1.342 7 S CA -0.322 57.968 58.200 0.149 0.000 1.005 7 S CB 0.812 64.117 63.200 0.175 0.000 0.909 7 S HN 0.263 nan 8.310 nan 0.000 0.555 8 D N 0.501 121.025 120.400 0.206 0.000 2.362 8 D HA 0.325 4.965 4.640 -0.000 0.000 0.238 8 D C -0.373 176.051 176.300 0.207 0.000 1.212 8 D CA 0.535 54.627 54.000 0.153 0.000 0.902 8 D CB 0.412 41.297 40.800 0.141 0.000 1.180 8 D HN 0.380 nan 8.370 nan 0.000 0.445 9 F N -1.288 118.658 119.950 -0.006 0.000 2.629 9 F HA 0.581 5.108 4.527 -0.000 0.000 0.316 9 F C -0.835 174.888 175.800 -0.128 0.000 1.081 9 F CA -1.215 56.717 58.000 -0.113 0.000 0.954 9 F CB 0.871 39.820 39.000 -0.084 0.000 1.337 9 F HN 0.079 nan 8.300 nan 0.000 0.474 10 V N -0.139 119.777 119.914 0.002 0.000 2.769 10 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 10 V C -1.192 174.970 176.094 0.112 0.000 1.061 10 V CA -1.030 61.239 62.300 -0.052 0.000 0.931 10 V CB 1.293 33.036 31.823 -0.133 0.000 1.010 10 V HN 0.846 nan 8.190 nan 0.000 0.433 11 V N 5.332 125.288 119.914 0.070 0.000 2.398 11 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 11 V C -0.162 175.942 176.094 0.017 0.000 1.026 11 V CA -0.244 62.109 62.300 0.089 0.000 0.868 11 V CB 1.219 33.117 31.823 0.126 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.443 12 I N 4.856 125.441 120.570 0.025 0.000 2.418 12 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 12 I C -0.216 175.933 176.117 0.054 0.000 1.008 12 I CA -0.478 60.832 61.300 0.017 0.000 1.104 12 I CB 1.771 39.766 38.000 -0.008 0.000 1.264 12 I HN 0.490 nan 8.210 nan 0.000 0.438 13 K N 5.612 126.073 120.400 0.102 0.000 2.307 13 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 13 K C -0.440 176.210 176.600 0.083 0.000 0.973 13 K CA -0.540 55.811 56.287 0.105 0.000 0.846 13 K CB 1.553 34.148 32.500 0.158 0.000 1.100 13 K HN 0.734 nan 8.250 nan 0.000 0.438 14 A N 4.926 127.774 122.820 0.045 0.000 2.488 14 A HA 0.196 4.516 4.320 -0.000 0.000 0.249 14 A C 0.511 178.114 177.584 0.031 0.000 1.083 14 A CA -0.141 51.915 52.037 0.031 0.000 0.768 14 A CB -0.001 19.008 19.000 0.014 0.000 1.017 14 A HN 0.920 nan 8.150 nan 0.000 0.496 15 L N 1.410 122.652 121.223 0.032 0.000 2.693 15 L HA 0.252 4.592 4.340 -0.000 0.000 0.235 15 L C 0.705 177.582 176.870 0.012 0.000 1.127 15 L CA 0.227 55.081 54.840 0.023 0.000 0.914 15 L CB -0.374 41.705 42.059 0.033 0.000 1.193 15 L HN 0.963 nan 8.230 nan 0.000 0.502 16 E N -2.251 117.955 120.200 0.010 0.000 2.437 16 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 16 E C -1.575 175.026 176.600 0.002 0.000 1.044 16 E CA -0.962 55.441 56.400 0.005 0.000 0.826 16 E CB 1.061 30.764 29.700 0.005 0.000 1.358 16 E HN -0.233 nan 8.360 nan 0.000 0.459 17 D N -0.103 120.297 120.400 -0.000 0.000 2.362 17 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 17 D C 1.001 177.298 176.300 -0.005 0.000 1.132 17 D CA 1.686 55.684 54.000 -0.003 0.000 0.907 17 D CB 1.054 41.853 40.800 -0.003 0.000 1.195 17 D HN 0.863 nan 8.370 nan 0.000 0.429 18 G N 0.195 108.990 108.800 -0.009 0.000 2.143 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 0.368 175.256 174.900 -0.020 0.000 0.991 18 G CA 0.160 45.252 45.100 -0.014 0.000 0.689 18 G HN 0.477 nan 8.290 nan 0.000 0.522 19 V N 1.032 120.935 119.914 -0.018 0.000 2.694 19 V HA 0.143 4.263 4.120 -0.000 0.000 0.306 19 V C 0.791 176.859 176.094 -0.044 0.000 1.054 19 V CA 0.228 62.514 62.300 -0.024 0.000 1.161 19 V CB 0.996 32.810 31.823 -0.014 0.000 0.916 19 V HN 0.448 nan 8.190 nan 0.000 0.490 20 N N 3.033 121.696 118.700 -0.062 0.000 2.392 20 N HA 0.447 5.187 4.740 -0.000 0.000 0.283 20 N C -1.209 174.228 175.510 -0.122 0.000 1.003 20 N CA -0.455 52.533 53.050 -0.103 0.000 0.892 20 N CB 2.275 40.689 38.487 -0.121 0.000 1.193 20 N HN 0.378 nan 8.380 nan 0.000 0.487 21 V N 4.585 124.417 119.914 -0.136 0.000 2.334 21 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 21 V C 0.142 176.110 176.094 -0.210 0.000 1.016 21 V CA -0.511 61.707 62.300 -0.136 0.000 0.832 21 V CB 0.868 32.642 31.823 -0.081 0.000 0.999 21 V HN 0.522 nan 8.190 nan 0.000 0.439 22 I N 4.074 124.476 120.570 -0.281 0.000 2.339 22 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 22 I C 0.918 176.823 176.117 -0.353 0.000 0.994 22 I CA -0.337 60.685 61.300 -0.462 0.000 1.191 22 I CB 1.755 39.273 38.000 -0.804 0.000 1.343 22 I HN 0.667 nan 8.210 nan 0.000 0.458 23 G N 6.931 115.504 108.800 -0.379 0.000 2.333 23 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 23 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 23 G C -0.708 174.026 174.900 -0.275 0.000 1.150 23 G CA -0.375 44.540 45.100 -0.308 0.000 0.895 23 G HN 0.280 nan 8.290 nan 0.000 0.444 24 L N 2.260 123.522 121.223 0.064 0.000 2.312 24 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 24 L C 1.333 178.410 176.870 0.344 0.000 1.070 24 L CA -0.418 54.564 54.840 0.236 0.000 0.805 24 L CB 1.429 43.627 42.059 0.232 0.000 1.174 24 L HN 0.654 nan 8.230 nan 0.000 0.434 25 T N 0.695 115.472 114.554 0.371 0.000 2.928 25 T HA 0.198 4.548 4.350 -0.000 0.000 0.305 25 T C 0.364 175.180 174.700 0.192 0.000 1.035 25 T CA -0.645 61.648 62.100 0.322 0.000 1.145 25 T CB 0.393 69.404 68.868 0.240 0.000 0.963 25 T HN 0.565 nan 8.240 nan 0.000 0.545 26 R N 1.642 122.228 120.500 0.143 0.000 2.543 26 R HA 0.513 4.853 4.340 -0.000 0.000 0.277 26 R C 0.816 177.144 176.300 0.047 0.000 1.074 26 R CA 0.911 57.056 56.100 0.075 0.000 1.076 26 R CB -0.271 30.047 30.300 0.031 0.000 0.993 26 R HN 1.178 nan 8.270 nan 0.000 0.459 27 G N 1.260 110.079 108.800 0.031 0.000 2.306 27 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.262 27 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.262 27 G C 0.115 175.028 174.900 0.023 0.000 1.263 27 G CA -0.116 44.994 45.100 0.018 0.000 1.088 27 G HN 0.706 nan 8.290 nan 0.000 0.489 28 A N -0.708 122.123 122.820 0.018 0.000 2.015 28 A HA 0.333 4.653 4.320 -0.000 0.000 0.219 28 A C 1.042 178.639 177.584 0.022 0.000 1.163 28 A CA 2.515 54.562 52.037 0.016 0.000 0.646 28 A CB -0.356 18.651 19.000 0.011 0.000 0.806 28 A HN 0.810 nan 8.150 nan 0.000 0.448 29 D N -1.010 119.409 120.400 0.032 0.000 2.193 29 D HA 0.492 5.131 4.640 -0.000 0.000 0.249 29 D C -0.916 175.417 176.300 0.055 0.000 1.034 29 D CA 0.204 54.226 54.000 0.036 0.000 0.902 29 D CB 1.156 41.980 40.800 0.040 0.000 1.182 29 D HN -0.054 nan 8.370 nan 0.000 0.436 30 T N 3.754 118.337 114.554 0.048 0.000 3.060 30 T HA 0.382 4.732 4.350 -0.000 0.000 0.367 30 T C -0.097 174.636 174.700 0.056 0.000 1.229 30 T CA -0.769 61.375 62.100 0.073 0.000 1.104 30 T CB 0.258 69.164 68.868 0.064 0.000 1.083 30 T HN 0.389 nan 8.240 nan 0.000 0.524 31 R N 0.797 121.357 120.500 0.099 0.000 2.950 31 R HA 0.731 5.071 4.340 -0.000 0.000 0.253 31 R C -1.248 175.212 176.300 0.266 0.000 1.168 31 R CA -0.936 55.197 56.100 0.055 0.000 1.014 31 R CB 0.873 31.200 30.300 0.043 0.000 1.228 31 R HN 0.076 nan 8.270 nan 0.000 0.487 32 F N 1.955 121.927 119.950 0.037 0.000 2.420 32 F HA 0.218 4.745 4.527 -0.000 0.000 0.352 32 F C 1.183 177.008 175.800 0.042 0.000 1.108 32 F CA -0.927 57.068 58.000 -0.008 0.000 1.162 32 F CB 0.897 39.874 39.000 -0.039 0.000 1.118 32 F HN 0.806 nan 8.300 nan 0.000 0.510 33 H N -0.241 118.973 119.070 0.239 0.000 2.729 33 H HA 0.222 4.778 4.556 -0.000 0.000 0.263 33 H C -0.334 175.104 175.328 0.183 0.000 0.961 33 H CA 0.364 56.517 56.048 0.175 0.000 1.217 33 H CB 0.243 30.095 29.762 0.149 0.000 1.447 33 H HN 0.543 nan 8.280 nan 0.000 0.496 34 H N -0.288 118.579 119.070 -0.339 0.000 3.029 34 H HA 0.495 5.051 4.556 -0.000 0.000 0.358 34 H C -1.637 173.539 175.328 -0.253 0.000 1.129 34 H CA -0.734 55.214 56.048 -0.166 0.000 1.230 34 H CB 2.066 31.805 29.762 -0.038 0.000 1.827 34 H HN 0.182 nan 8.280 nan 0.000 0.530 35 S N 3.508 118.700 115.700 -0.847 0.000 2.530 35 S HA 0.316 4.786 4.470 -0.000 0.000 0.322 35 S C -0.923 173.240 174.600 -0.728 0.000 1.085 35 S CA -0.708 57.110 58.200 -0.636 0.000 1.096 35 S CB 0.752 63.715 63.200 -0.396 0.000 0.988 35 S HN 0.648 nan 8.310 nan 0.000 0.466 36 E N 3.565 123.527 120.200 -0.397 0.000 2.146 36 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 36 E C -1.045 175.495 176.600 -0.100 0.000 0.989 36 E CA -0.365 55.960 56.400 -0.125 0.000 0.799 36 E CB 0.588 30.332 29.700 0.074 0.000 1.088 36 E HN 0.414 nan 8.360 nan 0.000 0.397 37 K N 3.782 124.139 120.400 -0.072 0.000 2.248 37 K HA 0.381 4.701 4.320 -0.000 0.000 0.281 37 K C -0.676 175.909 176.600 -0.025 0.000 1.054 37 K CA -0.131 56.124 56.287 -0.053 0.000 0.903 37 K CB 0.763 33.236 32.500 -0.045 0.000 1.077 37 K HN 0.475 nan 8.250 nan 0.000 0.474 38 L N 2.917 124.126 121.223 -0.023 0.000 2.317 38 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 38 L C -0.210 176.656 176.870 -0.008 0.000 1.024 38 L CA -1.017 53.817 54.840 -0.011 0.000 0.810 38 L CB 1.511 43.565 42.059 -0.008 0.000 1.240 38 L HN 0.551 nan 8.230 nan 0.000 0.427 39 D N 1.926 122.324 120.400 -0.004 0.000 2.312 39 D HA 0.113 4.753 4.640 -0.000 0.000 0.248 39 D C 0.013 176.313 176.300 0.000 0.000 1.086 39 D CA -0.429 53.570 54.000 -0.002 0.000 0.948 39 D CB 1.205 42.004 40.800 -0.002 0.000 1.162 39 D HN 0.283 nan 8.370 nan 0.000 0.446 40 K N 0.119 120.520 120.400 0.000 0.000 2.491 40 K HA 0.139 4.459 4.320 -0.000 0.000 0.279 40 K C 0.950 177.552 176.600 0.002 0.000 1.026 40 K CA 0.922 57.210 56.287 0.002 0.000 1.070 40 K CB -0.074 32.426 32.500 0.000 0.000 0.887 40 K HN 0.608 nan 8.250 nan 0.000 0.481 41 G N 2.932 111.735 108.800 0.005 0.000 2.258 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.233 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.233 41 G C -0.259 174.646 174.900 0.008 0.000 1.006 41 G CA 0.129 45.231 45.100 0.003 0.000 0.620 41 G HN 0.685 nan 8.290 nan 0.000 0.511 42 E N 0.145 120.350 120.200 0.008 0.000 2.383 42 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 42 E C -0.191 176.418 176.600 0.016 0.000 1.050 42 E CA -0.070 56.335 56.400 0.008 0.000 0.896 42 E CB 1.892 31.595 29.700 0.005 0.000 0.982 42 E HN 0.158 nan 8.360 nan 0.000 0.424 43 V N 3.453 123.376 119.914 0.015 0.000 2.604 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 43 V C -0.790 175.311 176.094 0.011 0.000 1.043 43 V CA -0.845 61.469 62.300 0.023 0.000 0.888 43 V CB 1.657 33.499 31.823 0.031 0.000 0.995 43 V HN 0.415 nan 8.190 nan 0.000 0.429 44 L N 6.132 127.362 121.223 0.012 0.000 2.362 44 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 44 L C -0.840 176.032 176.870 0.003 0.000 0.998 44 L CA 0.048 54.888 54.840 -0.001 0.000 0.820 44 L CB 1.527 43.584 42.059 -0.004 0.000 1.270 44 L HN 0.567 nan 8.230 nan 0.000 0.415 45 I N 5.237 125.796 120.570 -0.018 0.000 2.382 45 I HA 0.726 4.896 4.170 -0.000 0.000 0.286 45 I C -0.303 175.788 176.117 -0.042 0.000 1.002 45 I CA -0.388 60.903 61.300 -0.015 0.000 1.135 45 I CB 1.679 39.618 38.000 -0.101 0.000 1.288 45 I HN 0.757 nan 8.210 nan 0.000 0.448 46 A N 6.185 129.003 122.820 -0.002 0.000 2.374 46 A HA 0.646 4.966 4.320 -0.000 0.000 0.305 46 A C -0.685 176.866 177.584 -0.054 0.000 1.053 46 A CA -0.604 51.405 52.037 -0.046 0.000 0.726 46 A CB 1.213 20.167 19.000 -0.076 0.000 1.229 46 A HN 0.688 nan 8.150 nan 0.000 0.431 47 Q N 0.565 120.341 119.800 -0.040 0.000 2.256 47 Q HA 0.473 4.813 4.340 -0.000 0.000 0.232 47 Q C -1.088 174.823 176.000 -0.148 0.000 0.965 47 Q CA -0.280 55.511 55.803 -0.021 0.000 0.908 47 Q CB 0.923 29.698 28.738 0.061 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.767 120.772 119.950 0.092 0.000 2.418 48 F HA 0.223 4.750 4.527 -0.000 0.000 0.341 48 F C 1.022 176.862 175.800 0.067 0.000 1.120 48 F CA 0.134 58.179 58.000 0.074 0.000 1.232 48 F CB 0.942 39.973 39.000 0.052 0.000 1.175 48 F HN 0.520 nan 8.300 nan 0.000 0.569 49 T N -2.107 112.600 114.554 0.255 0.000 2.681 49 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 49 T C 0.747 175.497 174.700 0.083 0.000 1.157 49 T CA -0.663 61.525 62.100 0.146 0.000 1.025 49 T CB 1.253 70.201 68.868 0.133 0.000 1.441 49 T HN 0.622 nan 8.240 nan 0.000 0.504 50 E N -0.176 120.026 120.200 0.004 0.000 2.130 50 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 50 E C 1.439 177.867 176.600 -0.288 0.000 0.998 50 E CA 1.822 58.126 56.400 -0.161 0.000 0.806 50 E CB -0.236 29.308 29.700 -0.261 0.000 0.738 50 E HN 0.757 nan 8.360 nan 0.000 0.459 51 H N -1.422 117.628 119.070 -0.032 0.000 2.547 51 H HA 0.178 4.733 4.556 -0.000 0.000 0.272 51 H C -0.161 175.134 175.328 -0.055 0.000 0.971 51 H CA 0.994 56.967 56.048 -0.126 0.000 1.245 51 H CB 0.835 30.410 29.762 -0.312 0.000 1.440 51 H HN -0.090 nan 8.280 nan 0.000 0.540 52 T N -0.071 114.605 114.554 0.203 0.000 2.833 52 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 52 T C 0.461 175.374 174.700 0.355 0.000 1.015 52 T CA -0.437 61.880 62.100 0.362 0.000 0.963 52 T CB 1.289 70.404 68.868 0.412 0.000 0.955 52 T HN 0.286 nan 8.240 nan 0.000 0.449 53 S N 1.027 116.904 115.700 0.295 0.000 2.603 53 S HA 0.660 5.130 4.470 -0.000 0.000 0.232 53 S C 0.457 175.174 174.600 0.194 0.000 1.016 53 S CA -0.363 57.958 58.200 0.201 0.000 0.976 53 S CB 0.492 63.729 63.200 0.061 0.000 0.921 53 S HN 0.850 nan 8.310 nan 0.000 0.516 54 A N 0.821 123.847 122.820 0.343 0.000 2.574 54 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 54 A C -1.462 176.299 177.584 0.295 0.000 1.062 54 A CA -0.743 51.495 52.037 0.335 0.000 0.686 54 A CB 1.049 20.155 19.000 0.177 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.177 121.892 120.570 0.241 0.000 2.498 55 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 55 I C -0.199 175.938 176.117 0.034 0.000 1.032 55 I CA -0.452 60.890 61.300 0.070 0.000 1.073 55 I CB 2.237 40.226 38.000 -0.020 0.000 1.251 55 I HN 0.670 nan 8.210 nan 0.000 0.426 56 K N 5.755 126.131 120.400 -0.040 0.000 2.274 56 K HA 0.672 4.992 4.320 -0.000 0.000 0.262 56 K C -1.464 175.087 176.600 -0.083 0.000 0.961 56 K CA -0.546 55.717 56.287 -0.042 0.000 0.833 56 K CB 1.782 34.253 32.500 -0.049 0.000 1.102 56 K HN 0.389 nan 8.250 nan 0.000 0.436 57 V N 5.194 125.080 119.914 -0.047 0.000 2.370 57 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 57 V C -0.200 175.871 176.094 -0.037 0.000 1.023 57 V CA -0.797 61.472 62.300 -0.052 0.000 0.857 57 V CB 1.273 33.074 31.823 -0.037 0.000 0.985 57 V HN 0.752 nan 8.190 nan 0.000 0.443 58 R N 3.092 123.563 120.500 -0.047 0.000 2.494 58 R HA 0.764 5.103 4.340 -0.000 0.000 0.305 58 R C 0.283 176.570 176.300 -0.021 0.000 0.959 58 R CA -0.107 55.977 56.100 -0.027 0.000 0.864 58 R CB 2.010 32.292 30.300 -0.030 0.000 1.159 58 R HN 1.105 nan 8.270 nan 0.000 0.446 59 G N 1.916 110.712 108.800 -0.007 0.000 2.612 59 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.686 59 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.686 59 G C -1.167 173.736 174.900 0.005 0.000 1.274 59 G CA -0.939 44.160 45.100 -0.003 0.000 0.849 59 G HN 0.509 nan 8.290 nan 0.000 0.595 60 K N 0.309 120.716 120.400 0.010 0.000 2.349 60 K HA 0.610 4.930 4.320 -0.000 0.000 0.288 60 K C 0.274 176.893 176.600 0.031 0.000 1.058 60 K CA 0.425 56.725 56.287 0.021 0.000 0.953 60 K CB 0.287 32.800 32.500 0.020 0.000 0.997 60 K HN 1.593 nan 8.250 nan 0.000 0.477 61 A N 4.184 127.031 122.820 0.045 0.000 2.594 61 A HA 0.310 4.630 4.320 -0.000 0.000 0.295 61 A C -2.194 175.458 177.584 0.113 0.000 1.071 61 A CA -0.751 51.326 52.037 0.065 0.000 0.685 61 A CB 0.827 19.845 19.000 0.030 0.000 1.285 61 A HN 0.718 nan 8.150 nan 0.000 0.405 62 Y N 1.568 121.868 120.300 -0.001 0.000 2.328 62 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 62 Y C -0.792 175.110 175.900 0.003 0.000 1.008 62 Y CA -0.731 57.371 58.100 0.002 0.000 1.129 62 Y CB 0.922 39.384 38.460 0.004 0.000 1.185 62 Y HN 0.537 nan 8.280 nan 0.000 0.476 63 I N 6.429 126.705 120.570 -0.491 0.000 2.466 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 63 I C -1.030 174.800 176.117 -0.479 0.000 1.026 63 I CA -0.746 60.345 61.300 -0.349 0.000 1.078 63 I CB 1.977 39.871 38.000 -0.177 0.000 1.249 63 I HN 0.540 nan 8.210 nan 0.000 0.429 64 Q N 4.571 124.183 119.800 -0.313 0.000 2.316 64 Q HA 0.632 4.972 4.340 -0.000 0.000 0.264 64 Q C -0.440 175.457 176.000 -0.172 0.000 0.987 64 Q CA -0.727 54.939 55.803 -0.229 0.000 0.852 64 Q CB 2.778 31.445 28.738 -0.119 0.000 1.287 64 Q HN 0.774 nan 8.270 nan 0.000 0.448 65 T N -2.277 112.170 114.554 -0.178 0.000 2.804 65 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 65 T C 0.590 175.136 174.700 -0.257 0.000 1.099 65 T CA -0.879 61.080 62.100 -0.235 0.000 1.011 65 T CB 1.481 70.234 68.868 -0.191 0.000 1.291 65 T HN 0.686 nan 8.240 nan 0.000 0.523 66 R N -0.406 119.869 120.500 -0.375 0.000 2.170 66 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 66 R C 1.298 177.463 176.300 -0.224 0.000 1.145 66 R CA 1.746 57.637 56.100 -0.347 0.000 0.984 66 R CB -0.446 29.578 30.300 -0.460 0.000 0.869 66 R HN 0.705 nan 8.270 nan 0.000 0.455 67 H N -1.181 117.852 119.070 -0.061 0.000 2.539 67 H HA 0.334 4.890 4.556 -0.000 0.000 0.269 67 H C 0.934 176.237 175.328 -0.041 0.000 0.980 67 H CA 0.770 56.793 56.048 -0.042 0.000 1.152 67 H CB 0.701 30.444 29.762 -0.032 0.000 1.407 67 H HN 0.494 nan 8.280 nan 0.000 0.564 68 G N 0.014 108.828 108.800 0.023 0.000 2.298 68 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.309 68 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.309 68 G C -0.921 173.946 174.900 -0.055 0.000 1.279 68 G CA -0.401 44.697 45.100 -0.002 0.000 1.042 68 G HN 0.391 nan 8.290 nan 0.000 0.480 69 V N -1.545 118.335 119.914 -0.057 0.000 2.881 69 V HA 0.961 5.081 4.120 -0.000 0.000 0.316 69 V C 0.101 176.127 176.094 -0.112 0.000 1.070 69 V CA -0.703 61.509 62.300 -0.147 0.000 0.976 69 V CB 1.682 33.432 31.823 -0.121 0.000 1.038 69 V HN 1.720 nan 8.190 nan 0.000 0.446 70 I N 0.639 121.097 120.570 -0.187 0.000 2.908 70 I HA 0.537 4.706 4.170 -0.000 0.000 0.300 70 I C -1.095 174.966 176.117 -0.094 0.000 1.385 70 I CA -0.334 60.912 61.300 -0.090 0.000 1.004 70 I CB 2.545 40.512 38.000 -0.056 0.000 1.309 70 I HN 0.894 nan 8.210 nan 0.000 0.449 71 E N 3.578 123.776 120.200 -0.003 0.000 2.171 71 E HA 0.415 4.765 4.350 -0.000 0.000 0.271 71 E C -0.853 175.758 176.600 0.019 0.000 0.916 71 E CA -0.682 55.739 56.400 0.035 0.000 0.774 71 E CB 1.878 31.634 29.700 0.094 0.000 1.128 71 E HN 0.591 nan 8.360 nan 0.000 0.403 72 S N 2.588 118.297 115.700 0.014 0.000 2.617 72 S HA 0.343 4.813 4.470 -0.000 0.000 0.269 72 S C -0.023 174.589 174.600 0.021 0.000 1.292 72 S CA -0.747 57.461 58.200 0.012 0.000 1.010 72 S CB 1.330 64.532 63.200 0.004 0.000 0.944 72 S HN 0.450 nan 8.310 nan 0.000 0.536 73 E N -0.369 119.841 120.200 0.016 0.000 2.288 73 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 73 E C -0.033 176.574 176.600 0.012 0.000 0.885 73 E CA -1.023 55.387 56.400 0.017 0.000 0.767 73 E CB 2.131 31.841 29.700 0.017 0.000 1.220 73 E HN 0.792 nan 8.360 nan 0.000 0.427 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 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925