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 2vzp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDPVDYQAED ATIVQGAVES NHAGYTGTGF VNYDNVAGSS VEWTVTVPSA DATA SEQUENCE GTYDVVVRYA NGTTTSRPLD FSVNGSISAS GVAFGSTGTW PAWTTKTVRV DATA SEQUENCE TLAAGVNKIK AVATTANGGP NVDKITL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 D N 5.084 125.512 120.400 0.048 0.000 2.424 2 D HA 0.469 5.109 4.640 -0.000 0.000 0.244 2 D C -2.407 173.921 176.300 0.047 0.000 1.134 2 D CA -0.491 53.532 54.000 0.038 0.000 0.881 2 D CB 0.415 41.227 40.800 0.019 0.000 1.191 2 D HN 0.259 nan 8.370 nan 0.000 0.445 3 P HA 0.049 nan 4.420 nan 0.000 0.267 3 P C -0.634 176.670 177.300 0.007 0.000 1.200 3 P CA -0.204 62.931 63.100 0.058 0.000 0.772 3 P CB 0.592 32.329 31.700 0.062 0.000 0.855 4 V N 2.799 122.701 119.914 -0.019 0.000 2.628 4 V HA 0.228 4.347 4.120 -0.000 0.000 0.306 4 V C -0.065 175.858 176.094 -0.285 0.000 1.045 4 V CA -0.642 61.544 62.300 -0.190 0.000 0.905 4 V CB 1.852 33.483 31.823 -0.319 0.000 0.997 4 V HN 0.449 nan 8.190 nan 0.000 0.436 5 D N 2.571 122.800 120.400 -0.285 0.000 2.308 5 D HA 0.319 4.959 4.640 -0.000 0.000 0.251 5 D C -0.938 175.129 176.300 -0.388 0.000 1.127 5 D CA 0.414 54.291 54.000 -0.205 0.000 0.876 5 D CB 0.813 41.558 40.800 -0.092 0.000 1.176 5 D HN 0.456 nan 8.370 nan 0.000 0.446 6 Y N 1.864 122.194 120.300 0.050 0.000 2.575 6 Y HA 0.143 4.693 4.550 -0.000 0.000 0.326 6 Y C 0.580 176.661 175.900 0.302 0.000 0.979 6 Y CA -0.952 57.242 58.100 0.155 0.000 1.286 6 Y CB 0.868 39.410 38.460 0.137 0.000 1.093 6 Y HN 0.015 nan 8.280 nan 0.000 0.501 7 Q N 1.608 121.615 119.800 0.346 0.000 2.337 7 Q HA 0.165 4.505 4.340 -0.000 0.000 0.270 7 Q C 1.099 177.364 176.000 0.442 0.000 1.002 7 Q CA 0.317 56.313 55.803 0.320 0.000 0.888 7 Q CB 1.603 30.442 28.738 0.168 0.000 1.222 7 Q HN 0.930 nan 8.270 nan 0.000 0.400 8 A N 3.752 126.864 122.820 0.486 0.000 1.940 8 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 8 A C 1.633 179.217 177.584 0.000 0.000 1.176 8 A CA 1.731 53.939 52.037 0.285 0.000 0.631 8 A CB -0.248 18.979 19.000 0.378 0.000 0.814 8 A HN 0.802 nan 8.150 nan 0.000 0.446 9 E N 0.041 120.265 120.200 0.041 0.000 2.409 9 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 9 E C -0.008 176.560 176.600 -0.053 0.000 1.024 9 E CA 1.249 57.620 56.400 -0.048 0.000 0.861 9 E CB -0.407 29.252 29.700 -0.070 0.000 0.788 9 E HN 0.544 nan 8.360 nan 0.000 0.521 10 D N 0.863 121.259 120.400 -0.006 0.000 2.349 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.214 10 D C 0.579 176.853 176.300 -0.042 0.000 1.063 10 D CA 0.325 54.324 54.000 -0.002 0.000 0.847 10 D CB 0.559 41.397 40.800 0.063 0.000 0.933 10 D HN 0.268 nan 8.370 nan 0.000 0.513 11 A N -0.078 122.653 122.820 -0.148 0.000 2.298 11 A HA 0.563 4.883 4.320 -0.000 0.000 0.302 11 A C 0.274 177.695 177.584 -0.272 0.000 1.177 11 A CA -0.360 51.509 52.037 -0.281 0.000 0.912 11 A CB 0.423 18.974 19.000 -0.749 0.000 1.331 11 A HN -0.016 nan 8.150 nan 0.000 0.504 12 T N 1.207 115.585 114.554 -0.293 0.000 2.729 12 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 12 T C -0.322 174.198 174.700 -0.301 0.000 0.928 12 T CA 0.573 62.532 62.100 -0.234 0.000 1.045 12 T CB -0.456 68.311 68.868 -0.170 0.000 0.902 12 T HN 0.339 nan 8.240 nan 0.000 0.500 13 I N 3.464 123.875 120.570 -0.265 0.000 2.378 13 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 13 I C -0.456 175.520 176.117 -0.235 0.000 0.992 13 I CA -0.970 60.148 61.300 -0.303 0.000 1.154 13 I CB 1.838 39.670 38.000 -0.280 0.000 1.315 13 I HN 0.247 nan 8.210 nan 0.000 0.448 14 V N 5.824 125.587 119.914 -0.251 0.000 2.444 14 V HA 0.274 4.394 4.120 -0.000 0.000 0.294 14 V C -0.153 175.836 176.094 -0.175 0.000 1.022 14 V CA -0.492 61.702 62.300 -0.177 0.000 0.850 14 V CB 1.319 33.057 31.823 -0.140 0.000 0.992 14 V HN 0.873 nan 8.190 nan 0.000 0.426 15 Q N 2.213 121.936 119.800 -0.128 0.000 2.453 15 Q HA -0.175 4.164 4.340 -0.000 0.000 0.330 15 Q C 0.345 176.271 176.000 -0.124 0.000 1.417 15 Q CA 0.901 56.646 55.803 -0.097 0.000 0.902 15 Q CB -0.952 27.753 28.738 -0.055 0.000 1.154 15 Q HN 1.134 nan 8.270 nan 0.000 0.395 16 G N -1.282 107.427 108.800 -0.152 0.000 2.550 16 G HA2 0.822 4.781 3.960 -0.000 0.000 0.293 16 G HA3 0.822 4.781 3.960 -0.000 0.000 0.293 16 G C -1.928 172.887 174.900 -0.141 0.000 1.402 16 G CA -0.137 44.867 45.100 -0.159 0.000 0.784 16 G HN 0.542 nan 8.290 nan 0.000 0.482 17 A N -0.730 122.017 122.820 -0.123 0.000 2.486 17 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 17 A C -0.772 176.715 177.584 -0.160 0.000 1.048 17 A CA -0.525 51.433 52.037 -0.131 0.000 0.696 17 A CB 1.866 20.799 19.000 -0.111 0.000 1.278 17 A HN 1.415 nan 8.150 nan 0.000 0.405 18 V N 2.344 122.143 119.914 -0.191 0.000 2.488 18 V HA 0.333 4.453 4.120 -0.000 0.000 0.277 18 V C 0.212 176.091 176.094 -0.359 0.000 1.046 18 V CA 0.386 62.529 62.300 -0.261 0.000 0.986 18 V CB 0.420 32.112 31.823 -0.217 0.000 0.989 18 V HN 0.954 nan 8.190 nan 0.000 0.475 19 E N 2.613 122.432 120.200 -0.635 0.000 2.433 19 E HA 0.641 4.990 4.350 -0.000 0.000 0.273 19 E C -0.475 175.410 176.600 -1.192 0.000 0.950 19 E CA -0.462 55.478 56.400 -0.766 0.000 0.796 19 E CB 2.237 31.574 29.700 -0.604 0.000 1.330 19 E HN 0.651 nan 8.360 nan 0.000 0.455 20 S N -0.286 114.992 115.700 -0.705 0.000 3.078 20 S HA 0.039 4.509 4.470 -0.000 0.000 0.248 20 S C 0.023 174.681 174.600 0.096 0.000 0.857 20 S CA -0.620 57.291 58.200 -0.482 0.000 1.139 20 S CB -0.473 62.475 63.200 -0.420 0.000 1.186 20 S HN 0.535 nan 8.310 nan 0.000 0.567 21 N N 0.931 119.688 118.700 0.094 0.000 2.268 21 N HA 0.103 4.843 4.740 -0.000 0.000 0.204 21 N C -0.447 175.040 175.510 -0.038 0.000 1.124 21 N CA -0.099 52.965 53.050 0.024 0.000 0.838 21 N CB -0.299 38.104 38.487 -0.141 0.000 0.994 21 N HN 0.484 nan 8.380 nan 0.000 0.489 22 H N 0.123 119.533 119.070 0.567 0.000 2.600 22 H HA 0.586 5.142 4.556 -0.000 0.000 0.357 22 H C -0.298 175.377 175.328 0.578 0.000 1.106 22 H CA -1.156 55.156 56.048 0.439 0.000 1.193 22 H CB 1.965 31.891 29.762 0.274 0.000 1.594 22 H HN 0.206 nan 8.280 nan 0.000 0.526 23 A N 0.965 124.081 122.820 0.493 0.000 2.406 23 A HA 0.456 4.776 4.320 -0.000 0.000 0.243 23 A C 1.347 179.174 177.584 0.405 0.000 1.082 23 A CA 0.727 52.952 52.037 0.313 0.000 0.786 23 A CB -0.362 18.746 19.000 0.180 0.000 1.029 23 A HN 1.105 nan 8.150 nan 0.000 0.495 24 G N -1.190 107.641 108.800 0.051 0.000 2.176 24 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 24 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 24 G C 0.168 174.777 174.900 -0.485 0.000 0.986 24 G CA 0.527 45.625 45.100 -0.003 0.000 0.643 24 G HN 1.949 nan 8.290 nan 0.000 0.522 25 Y N 1.603 121.721 120.300 -0.303 0.000 2.335 25 Y HA 0.594 5.144 4.550 -0.000 0.000 0.348 25 Y C 0.846 176.574 175.900 -0.287 0.000 1.280 25 Y CA -0.132 57.626 58.100 -0.570 0.000 1.504 25 Y CB 0.084 38.505 38.460 -0.065 0.000 1.366 25 Y HN 0.524 nan 8.280 nan 0.000 0.621 26 T N -1.581 112.948 114.554 -0.042 0.000 2.940 26 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 26 T C 0.465 175.263 174.700 0.164 0.000 1.045 26 T CA -0.259 61.850 62.100 0.015 0.000 1.018 26 T CB 1.075 69.912 68.868 -0.053 0.000 1.151 26 T HN 1.913 nan 8.240 nan 0.000 0.529 27 G N 1.156 110.025 108.800 0.115 0.000 2.552 27 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 27 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 27 G C 0.820 175.841 174.900 0.202 0.000 1.234 27 G CA 1.054 46.226 45.100 0.120 0.000 0.944 27 G HN 1.971 nan 8.290 nan 0.000 0.568 28 T N -1.496 113.126 114.554 0.113 0.000 3.081 28 T HA 0.570 4.920 4.350 -0.000 0.000 0.250 28 T C 1.368 175.980 174.700 -0.147 0.000 1.100 28 T CA 1.389 63.531 62.100 0.070 0.000 1.038 28 T CB 0.408 69.276 68.868 0.001 0.000 0.962 28 T HN 2.436 nan 8.240 nan 0.000 0.516 29 G N 1.041 109.665 108.800 -0.294 0.000 2.441 29 G HA2 0.477 4.437 3.960 -0.000 0.000 0.225 29 G HA3 0.477 4.437 3.960 -0.000 0.000 0.225 29 G C -1.776 172.953 174.900 -0.284 0.000 1.200 29 G CA -0.506 44.114 45.100 -0.799 0.000 0.947 29 G HN 0.594 nan 8.290 nan 0.000 0.484 30 F N -1.972 117.858 119.950 -0.201 0.000 2.779 30 F HA 0.826 5.353 4.527 -0.000 0.000 0.316 30 F C -1.071 174.764 175.800 0.059 0.000 1.164 30 F CA -1.497 56.529 58.000 0.044 0.000 0.924 30 F CB 1.341 40.509 39.000 0.280 0.000 1.348 30 F HN 0.460 nan 8.300 nan 0.000 0.467 31 V N 1.999 122.142 119.914 0.382 0.000 2.398 31 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 31 V C -0.810 175.539 176.094 0.426 0.000 1.026 31 V CA -0.607 61.815 62.300 0.203 0.000 0.868 31 V CB 1.357 33.209 31.823 0.047 0.000 0.982 31 V HN 0.733 nan 8.190 nan 0.000 0.443 32 N N 4.132 122.985 118.700 0.255 0.000 2.527 32 N HA 0.238 4.978 4.740 -0.000 0.000 0.236 32 N C -0.828 174.794 175.510 0.186 0.000 0.999 32 N CA -0.370 52.841 53.050 0.268 0.000 0.935 32 N CB 0.269 38.851 38.487 0.158 0.000 1.132 32 N HN 0.457 nan 8.380 nan 0.000 0.511 33 Y N 1.433 121.766 120.300 0.055 0.000 2.597 33 Y HA -0.024 4.526 4.550 -0.000 0.000 0.336 33 Y C 1.024 176.926 175.900 0.003 0.000 1.216 33 Y CA 0.328 58.435 58.100 0.013 0.000 1.463 33 Y CB 0.302 38.772 38.460 0.016 0.000 1.303 33 Y HN 0.432 nan 8.280 nan 0.000 0.576 34 D N 1.491 121.955 120.400 0.106 0.000 2.378 34 D HA -0.029 4.611 4.640 -0.000 0.000 0.238 34 D C -0.303 176.058 176.300 0.102 0.000 1.180 34 D CA 0.170 54.211 54.000 0.069 0.000 0.895 34 D CB 0.356 41.170 40.800 0.023 0.000 1.192 34 D HN 0.411 nan 8.370 nan 0.000 0.438 35 N N 0.242 118.984 118.700 0.069 0.000 3.034 35 N HA 0.337 5.077 4.740 -0.000 0.000 0.265 35 N C -0.948 174.594 175.510 0.054 0.000 1.166 35 N CA -0.175 52.916 53.050 0.069 0.000 1.081 35 N CB 0.563 39.086 38.487 0.061 0.000 1.378 35 N HN 0.064 nan 8.380 nan 0.000 0.520 36 V N 0.038 119.989 119.914 0.062 0.000 3.098 36 V HA 0.694 4.813 4.120 -0.000 0.000 0.294 36 V C -1.008 175.120 176.094 0.057 0.000 1.351 36 V CA -1.022 61.306 62.300 0.048 0.000 0.999 36 V CB 1.823 33.666 31.823 0.034 0.000 1.104 36 V HN 0.470 nan 8.190 nan 0.000 0.438 37 A N 3.509 126.355 122.820 0.042 0.000 2.445 37 A HA 0.614 4.934 4.320 -0.000 0.000 0.242 37 A C 1.474 179.083 177.584 0.041 0.000 1.075 37 A CA 0.813 52.875 52.037 0.042 0.000 0.777 37 A CB 0.185 19.203 19.000 0.031 0.000 1.013 37 A HN 2.696 nan 8.150 nan 0.000 0.493 38 G N 0.806 109.634 108.800 0.047 0.000 2.194 38 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 38 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 38 G C 0.576 175.495 174.900 0.033 0.000 0.987 38 G CA 0.628 45.748 45.100 0.032 0.000 0.635 38 G HN 2.061 nan 8.290 nan 0.000 0.520 39 S N 0.226 115.970 115.700 0.073 0.000 2.560 39 S HA 0.621 5.091 4.470 -0.000 0.000 0.284 39 S C 0.295 174.932 174.600 0.061 0.000 1.327 39 S CA 0.824 59.055 58.200 0.052 0.000 1.055 39 S CB 1.753 65.047 63.200 0.157 0.000 0.868 39 S HN 2.097 nan 8.310 nan 0.000 0.506 40 S N 0.381 115.959 115.700 -0.203 0.000 2.596 40 S HA 0.721 5.190 4.470 -0.000 0.000 0.270 40 S C -1.224 173.090 174.600 -0.478 0.000 1.155 40 S CA -0.904 57.173 58.200 -0.205 0.000 0.827 40 S CB 1.142 64.281 63.200 -0.101 0.000 1.130 40 S HN 0.848 nan 8.310 nan 0.000 0.467 41 V N 1.016 120.681 119.914 -0.416 0.000 2.789 41 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 41 V C -0.741 175.017 176.094 -0.560 0.000 1.073 41 V CA -0.479 61.443 62.300 -0.631 0.000 0.921 41 V CB 1.688 32.967 31.823 -0.906 0.000 1.009 41 V HN 1.029 nan 8.190 nan 0.000 0.426 42 E N 3.790 123.662 120.200 -0.547 0.000 2.244 42 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 42 E C -1.637 174.829 176.600 -0.223 0.000 0.884 42 E CA -0.546 55.720 56.400 -0.223 0.000 0.777 42 E CB 1.228 30.858 29.700 -0.116 0.000 1.197 42 E HN 0.670 nan 8.360 nan 0.000 0.416 43 W N 2.782 124.065 121.300 -0.028 0.000 2.438 43 W HA 0.317 4.977 4.660 -0.000 0.000 0.324 43 W C -0.315 176.142 176.519 -0.103 0.000 1.119 43 W CA -0.816 56.501 57.345 -0.047 0.000 1.221 43 W CB 2.150 31.577 29.460 -0.056 0.000 1.253 43 W HN 0.372 nan 8.180 nan 0.000 0.555 44 T N 2.919 117.543 114.554 0.116 0.000 2.743 44 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 44 T C 0.023 174.647 174.700 -0.126 0.000 0.972 44 T CA -0.413 61.692 62.100 0.008 0.000 0.967 44 T CB 0.911 69.799 68.868 0.033 0.000 0.926 44 T HN 0.287 nan 8.240 nan 0.000 0.459 45 V N 1.246 120.998 119.914 -0.270 0.000 3.046 45 V HA 1.016 5.136 4.120 -0.000 0.000 0.316 45 V C -0.282 175.705 176.094 -0.179 0.000 1.104 45 V CA -1.017 60.956 62.300 -0.546 0.000 1.006 45 V CB 2.090 33.411 31.823 -0.837 0.000 1.058 45 V HN 0.882 nan 8.190 nan 0.000 0.440 46 T N 0.421 114.948 114.554 -0.044 0.000 2.921 46 T HA 0.798 5.148 4.350 -0.000 0.000 0.297 46 T C -0.616 174.071 174.700 -0.021 0.000 1.013 46 T CA -0.169 61.926 62.100 -0.008 0.000 0.990 46 T CB 1.093 69.993 68.868 0.053 0.000 1.023 46 T HN 2.074 nan 8.240 nan 0.000 0.447 47 V N 0.712 120.571 119.914 -0.091 0.000 2.914 47 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 47 V C -2.280 173.818 176.094 0.007 0.000 1.084 47 V CA -2.533 59.700 62.300 -0.112 0.000 0.963 47 V CB 1.995 33.529 31.823 -0.481 0.000 1.025 47 V HN 0.631 nan 8.190 nan 0.000 0.432 48 P HA 0.164 nan 4.420 nan 0.000 0.235 48 P C 0.352 177.714 177.300 0.104 0.000 1.177 48 P CA 0.414 63.568 63.100 0.089 0.000 0.785 48 P CB 0.602 32.360 31.700 0.096 0.000 0.885 49 S N -0.814 114.987 115.700 0.169 0.000 2.536 49 S HA 0.602 5.071 4.470 -0.000 0.000 0.271 49 S C -0.620 174.108 174.600 0.214 0.000 1.134 49 S CA -0.613 57.682 58.200 0.157 0.000 0.897 49 S CB 2.029 65.308 63.200 0.131 0.000 1.094 49 S HN 0.186 nan 8.310 nan 0.000 0.473 50 A N 1.529 124.431 122.820 0.136 0.000 2.462 50 A HA 0.812 5.131 4.320 -0.000 0.000 0.243 50 A C 0.855 178.524 177.584 0.142 0.000 1.076 50 A CA 0.630 52.751 52.037 0.140 0.000 0.773 50 A CB -0.380 18.667 19.000 0.078 0.000 1.010 50 A HN 1.595 nan 8.150 nan 0.000 0.493 51 G N -0.033 108.872 108.800 0.175 0.000 2.356 51 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 51 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 51 G C -0.461 174.513 174.900 0.124 0.000 1.302 51 G CA -0.081 45.065 45.100 0.076 0.000 0.887 51 G HN 1.631 nan 8.290 nan 0.000 0.521 52 T N -1.453 113.093 114.554 -0.013 0.000 2.799 52 T HA 0.701 5.051 4.350 -0.000 0.000 0.286 52 T C -0.928 173.706 174.700 -0.110 0.000 0.973 52 T CA -0.359 61.757 62.100 0.026 0.000 1.035 52 T CB 1.447 70.316 68.868 0.001 0.000 0.932 52 T HN 0.510 nan 8.240 nan 0.000 0.469 53 Y N 0.413 120.702 120.300 -0.018 0.000 2.487 53 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 53 Y C 0.237 176.116 175.900 -0.034 0.000 1.076 53 Y CA -1.255 56.834 58.100 -0.019 0.000 1.115 53 Y CB 1.439 39.891 38.460 -0.014 0.000 1.235 53 Y HN 0.616 nan 8.280 nan 0.000 0.468 54 D N 2.187 122.636 120.400 0.082 0.000 2.352 54 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 54 D C -0.804 175.530 176.300 0.057 0.000 1.224 54 D CA 0.136 54.158 54.000 0.037 0.000 0.879 54 D CB 1.000 41.807 40.800 0.011 0.000 1.057 54 D HN 0.131 nan 8.370 nan 0.000 0.491 55 V N 3.646 123.564 119.914 0.006 0.000 2.353 55 V HA 0.094 4.213 4.120 -0.000 0.000 0.264 55 V C 0.506 176.581 176.094 -0.033 0.000 1.049 55 V CA -0.673 61.610 62.300 -0.028 0.000 0.896 55 V CB 1.429 33.200 31.823 -0.086 0.000 1.025 55 V HN 0.195 nan 8.190 nan 0.000 0.475 56 V N 6.681 126.600 119.914 0.007 0.000 2.368 56 V HA 0.238 4.358 4.120 -0.000 0.000 0.266 56 V C 0.165 176.304 176.094 0.075 0.000 1.045 56 V CA -0.338 61.990 62.300 0.047 0.000 0.899 56 V CB 1.431 33.286 31.823 0.054 0.000 1.006 56 V HN 0.607 nan 8.190 nan 0.000 0.470 57 V N 6.401 126.409 119.914 0.155 0.000 2.364 57 V HA 0.415 4.534 4.120 -0.000 0.000 0.272 57 V C 0.370 176.707 176.094 0.405 0.000 1.036 57 V CA -0.585 61.866 62.300 0.253 0.000 0.880 57 V CB 1.185 33.234 31.823 0.377 0.000 0.991 57 V HN 0.834 nan 8.190 nan 0.000 0.460 58 R N 4.815 125.521 120.500 0.344 0.000 2.265 58 R HA 0.602 4.942 4.340 -0.000 0.000 0.319 58 R C -1.141 175.495 176.300 0.560 0.000 1.006 58 R CA -0.396 55.928 56.100 0.374 0.000 0.880 58 R CB 0.933 31.352 30.300 0.198 0.000 1.077 58 R HN 0.799 nan 8.270 nan 0.000 0.454 59 Y N 0.731 121.322 120.300 0.484 0.000 2.670 59 Y HA 0.816 5.365 4.550 -0.000 0.000 0.334 59 Y C -1.833 174.218 175.900 0.252 0.000 1.185 59 Y CA -1.221 57.144 58.100 0.441 0.000 1.053 59 Y CB 1.224 39.820 38.460 0.226 0.000 1.298 59 Y HN 0.591 nan 8.280 nan 0.000 0.459 60 A N 1.968 124.756 122.820 -0.052 0.000 2.539 60 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 60 A C -1.863 175.652 177.584 -0.114 0.000 1.073 60 A CA -0.753 51.013 52.037 -0.452 0.000 0.700 60 A CB 1.749 20.066 19.000 -1.138 0.000 1.296 60 A HN 0.839 nan 8.150 nan 0.000 0.405 61 N N 0.871 119.338 118.700 -0.388 0.000 2.701 61 N HA 0.275 5.015 4.740 -0.000 0.000 0.258 61 N C 0.080 174.970 175.510 -1.034 0.000 1.262 61 N CA 0.296 53.012 53.050 -0.556 0.000 0.780 61 N CB 1.248 39.685 38.487 -0.082 0.000 1.380 61 N HN 0.856 nan 8.380 nan 0.000 0.548 62 G N 1.510 108.925 108.800 -2.307 0.000 3.414 62 G HA2 0.164 4.123 3.960 -0.000 0.000 0.258 62 G HA3 0.164 4.123 3.960 -0.000 0.000 0.258 62 G C 0.308 174.674 174.900 -0.890 0.000 1.348 62 G CA 0.492 44.503 45.100 -1.815 0.000 1.319 62 G HN 0.598 nan 8.290 nan 0.000 0.555 63 T N -4.687 109.540 114.554 -0.546 0.000 2.865 63 T HA 0.468 4.818 4.350 -0.000 0.000 0.294 63 T C 1.134 175.738 174.700 -0.160 0.000 1.119 63 T CA 0.281 62.252 62.100 -0.215 0.000 1.007 63 T CB 1.665 70.498 68.868 -0.059 0.000 1.225 63 T HN 0.076 nan 8.240 nan 0.000 0.515 64 T N -1.574 112.928 114.554 -0.087 0.000 3.129 64 T HA 0.239 4.589 4.350 -0.000 0.000 0.251 64 T C 0.514 175.192 174.700 -0.038 0.000 1.117 64 T CA -0.028 62.034 62.100 -0.064 0.000 1.034 64 T CB -0.448 68.393 68.868 -0.045 0.000 0.968 64 T HN 0.642 nan 8.240 nan 0.000 0.526 65 T N 2.804 117.342 114.554 -0.026 0.000 2.771 65 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 65 T C -0.036 174.666 174.700 0.004 0.000 0.982 65 T CA -0.494 61.603 62.100 -0.004 0.000 0.978 65 T CB 1.492 70.367 68.868 0.012 0.000 0.930 65 T HN 0.226 nan 8.240 nan 0.000 0.447 66 S N 3.091 118.795 115.700 0.008 0.000 2.576 66 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 66 S C 0.378 175.002 174.600 0.040 0.000 1.339 66 S CA -0.607 57.608 58.200 0.024 0.000 1.039 66 S CB 0.451 63.656 63.200 0.007 0.000 0.902 66 S HN 0.476 nan 8.310 nan 0.000 0.516 67 R N 2.608 123.150 120.500 0.070 0.000 2.310 67 R HA 0.345 4.684 4.340 -0.000 0.000 0.316 67 R C -2.748 173.620 176.300 0.115 0.000 1.004 67 R CA -1.753 54.384 56.100 0.062 0.000 0.900 67 R CB 1.343 31.660 30.300 0.028 0.000 1.152 67 R HN 0.426 nan 8.270 nan 0.000 0.513 68 P HA 0.268 nan 4.420 nan 0.000 0.282 68 P C -0.756 176.615 177.300 0.120 0.000 1.249 68 P CA -0.347 62.835 63.100 0.137 0.000 0.806 68 P CB 1.455 33.201 31.700 0.077 0.000 0.984 69 L N 1.862 123.217 121.223 0.219 0.000 2.370 69 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 69 L C -0.167 176.803 176.870 0.167 0.000 1.002 69 L CA -0.824 54.078 54.840 0.104 0.000 0.818 69 L CB 1.987 44.040 42.059 -0.011 0.000 1.325 69 L HN 0.173 nan 8.230 nan 0.000 0.418 70 D N 1.408 121.840 120.400 0.053 0.000 2.193 70 D HA 0.490 5.129 4.640 -0.000 0.000 0.244 70 D C -0.899 175.407 176.300 0.011 0.000 1.064 70 D CA 0.111 54.179 54.000 0.114 0.000 0.845 70 D CB 1.512 42.358 40.800 0.076 0.000 1.148 70 D HN 0.020 nan 8.370 nan 0.000 0.464 71 F N 0.952 120.968 119.950 0.110 0.000 2.450 71 F HA 0.488 5.014 4.527 -0.000 0.000 0.332 71 F C 0.887 176.739 175.800 0.087 0.000 1.093 71 F CA -0.512 57.558 58.000 0.117 0.000 1.003 71 F CB 1.553 40.620 39.000 0.111 0.000 1.151 71 F HN 0.173 nan 8.300 nan 0.000 0.474 72 S N 0.555 116.385 115.700 0.216 0.000 2.607 72 S HA 0.860 5.330 4.470 -0.000 0.000 0.273 72 S C -1.661 173.019 174.600 0.133 0.000 1.148 72 S CA -0.875 57.413 58.200 0.147 0.000 0.833 72 S CB 1.862 65.117 63.200 0.092 0.000 1.130 72 S HN 0.319 nan 8.310 nan 0.000 0.470 73 V N 2.270 122.242 119.914 0.095 0.000 2.398 73 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 73 V C -0.009 176.114 176.094 0.049 0.000 1.014 73 V CA -0.645 61.698 62.300 0.070 0.000 0.838 73 V CB 0.004 31.863 31.823 0.060 0.000 1.018 73 V HN 1.124 nan 8.190 nan 0.000 0.432 74 N N 3.567 122.290 118.700 0.038 0.000 2.815 74 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 74 N C 1.117 176.643 175.510 0.027 0.000 1.114 74 N CA 0.442 53.508 53.050 0.027 0.000 0.717 74 N CB -0.833 37.668 38.487 0.024 0.000 1.074 74 N HN 1.317 nan 8.380 nan 0.000 0.555 75 G N -0.324 108.495 108.800 0.032 0.000 2.184 75 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 75 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 75 G C 0.026 174.947 174.900 0.036 0.000 0.975 75 G CA 0.627 45.745 45.100 0.030 0.000 0.642 75 G HN 0.687 nan 8.290 nan 0.000 0.536 76 S N 0.271 115.996 115.700 0.042 0.000 2.489 76 S HA 0.614 5.084 4.470 -0.000 0.000 0.277 76 S C 0.893 175.529 174.600 0.060 0.000 1.230 76 S CA -0.791 57.435 58.200 0.045 0.000 1.053 76 S CB 0.159 63.384 63.200 0.042 0.000 0.955 76 S HN 0.443 nan 8.310 nan 0.000 0.488 77 I N 5.095 125.701 120.570 0.059 0.000 2.741 77 I HA -0.019 4.150 4.170 -0.000 0.000 0.288 77 I C 1.138 177.305 176.117 0.083 0.000 1.192 77 I CA 0.121 61.465 61.300 0.075 0.000 1.426 77 I CB 0.723 38.760 38.000 0.061 0.000 1.367 77 I HN 0.682 nan 8.210 nan 0.000 0.563 78 S N 4.312 120.083 115.700 0.118 0.000 2.566 78 S HA 0.415 4.885 4.470 -0.000 0.000 0.234 78 S C 0.386 175.049 174.600 0.106 0.000 1.075 78 S CA 0.178 58.447 58.200 0.115 0.000 0.926 78 S CB 0.689 63.980 63.200 0.153 0.000 0.811 78 S HN 0.802 nan 8.310 nan 0.000 0.518 79 A N 1.072 123.992 122.820 0.165 0.000 2.566 79 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 79 A C -1.157 176.537 177.584 0.184 0.000 1.059 79 A CA -0.604 51.515 52.037 0.137 0.000 0.691 79 A CB 1.336 20.386 19.000 0.083 0.000 1.282 79 A HN 0.129 nan 8.150 nan 0.000 0.401 80 S N 0.074 115.847 115.700 0.121 0.000 2.526 80 S HA 0.715 5.185 4.470 -0.000 0.000 0.293 80 S C 0.562 175.218 174.600 0.094 0.000 1.092 80 S CA -0.013 58.256 58.200 0.115 0.000 0.980 80 S CB 1.654 64.900 63.200 0.076 0.000 1.048 80 S HN 2.545 nan 8.310 nan 0.000 0.483 81 G N 0.992 109.853 108.800 0.102 0.000 2.272 81 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.280 81 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.280 81 G C -0.157 174.777 174.900 0.056 0.000 1.067 81 G CA -0.179 44.964 45.100 0.071 0.000 0.902 81 G HN 0.831 nan 8.290 nan 0.000 0.500 82 V N 0.566 120.551 119.914 0.119 0.000 2.415 82 V HA 0.550 4.670 4.120 -0.000 0.000 0.267 82 V C 1.016 177.065 176.094 -0.076 0.000 1.042 82 V CA 0.084 62.392 62.300 0.014 0.000 1.000 82 V CB 0.903 32.814 31.823 0.146 0.000 1.015 82 V HN 1.142 nan 8.190 nan 0.000 0.478 83 A N 6.180 128.873 122.820 -0.213 0.000 2.276 83 A HA 0.714 5.034 4.320 -0.000 0.000 0.300 83 A C -0.613 176.733 177.584 -0.397 0.000 1.235 83 A CA -0.281 51.657 52.037 -0.166 0.000 0.867 83 A CB -0.095 18.845 19.000 -0.100 0.000 1.137 83 A HN 0.644 nan 8.150 nan 0.000 0.527 84 F N 2.758 122.614 119.950 -0.157 0.000 2.313 84 F HA 0.463 4.989 4.527 -0.000 0.000 0.369 84 F C 1.255 177.001 175.800 -0.091 0.000 1.109 84 F CA -0.006 57.814 58.000 -0.300 0.000 1.132 84 F CB 1.295 39.985 39.000 -0.517 0.000 1.291 84 F HN 0.696 nan 8.300 nan 0.000 0.496 85 G N 1.084 109.929 108.800 0.074 0.000 2.588 85 G HA2 0.249 4.209 3.960 -0.000 0.000 0.281 85 G HA3 0.249 4.209 3.960 -0.000 0.000 0.281 85 G C -0.164 174.805 174.900 0.115 0.000 1.236 85 G CA -0.616 44.529 45.100 0.075 0.000 0.969 85 G HN 0.513 nan 8.290 nan 0.000 0.504 86 S N -1.706 113.997 115.700 0.006 0.000 2.568 86 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 86 S C 1.510 176.055 174.600 -0.092 0.000 1.338 86 S CA 0.456 58.606 58.200 -0.083 0.000 1.045 86 S CB 0.510 63.643 63.200 -0.112 0.000 0.873 86 S HN 0.915 nan 8.310 nan 0.000 0.516 87 T N 1.045 115.473 114.554 -0.210 0.000 3.085 87 T HA 0.480 4.830 4.350 -0.000 0.000 0.264 87 T C 1.402 175.939 174.700 -0.272 0.000 1.019 87 T CA 0.482 62.433 62.100 -0.248 0.000 0.910 87 T CB -0.048 68.610 68.868 -0.351 0.000 1.059 87 T HN 1.317 nan 8.240 nan 0.000 0.542 88 G N 1.796 110.430 108.800 -0.278 0.000 2.990 88 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.225 88 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.225 88 G C 0.377 175.084 174.900 -0.321 0.000 1.304 88 G CA 0.698 45.650 45.100 -0.246 0.000 0.816 88 G HN 1.466 nan 8.290 nan 0.000 0.528 89 T N -3.647 110.683 114.554 -0.374 0.000 2.896 89 T HA 0.543 4.892 4.350 -0.000 0.000 0.297 89 T C 0.490 174.855 174.700 -0.558 0.000 1.108 89 T CA 0.139 62.001 62.100 -0.396 0.000 1.004 89 T CB 1.558 70.305 68.868 -0.201 0.000 1.159 89 T HN 0.358 nan 8.240 nan 0.000 0.499 90 W N 0.411 121.443 121.300 -0.447 0.000 2.402 90 W HA 0.162 4.822 4.660 -0.000 0.000 0.286 90 W C -1.270 174.764 176.519 -0.808 0.000 1.221 90 W CA 0.394 57.279 57.345 -0.767 0.000 1.257 90 W CB -1.058 27.612 29.460 -1.316 0.000 1.120 90 W HN 0.589 nan 8.180 nan 0.000 0.551 91 P HA 0.065 nan 4.420 nan 0.000 0.253 91 P C 0.161 177.338 177.300 -0.204 0.000 1.260 91 P CA 0.743 63.772 63.100 -0.120 0.000 0.800 91 P CB 0.149 31.916 31.700 0.111 0.000 1.162 92 A N -0.197 122.398 122.820 -0.375 0.000 3.157 92 A HA 0.254 4.574 4.320 -0.000 0.000 0.276 92 A C -0.476 176.939 177.584 -0.281 0.000 1.524 92 A CA -0.704 51.188 52.037 -0.242 0.000 1.236 92 A CB -1.179 17.690 19.000 -0.219 0.000 1.173 92 A HN 0.062 nan 8.150 nan 0.000 0.595 93 W N 0.193 121.413 121.300 -0.132 0.000 2.137 93 W HA 0.461 5.120 4.660 -0.000 0.000 0.344 93 W C 1.033 177.419 176.519 -0.222 0.000 1.286 93 W CA 0.732 57.969 57.345 -0.181 0.000 1.240 93 W CB 0.679 30.086 29.460 -0.088 0.000 1.141 93 W HN 0.407 nan 8.180 nan 0.000 0.579 94 T N -0.222 114.240 114.554 -0.153 0.000 2.654 94 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 94 T C -0.585 174.062 174.700 -0.087 0.000 1.062 94 T CA -0.451 61.565 62.100 -0.141 0.000 1.041 94 T CB 1.016 69.767 68.868 -0.195 0.000 1.417 94 T HN 0.452 nan 8.240 nan 0.000 0.510 95 T N -0.221 114.379 114.554 0.076 0.000 2.901 95 T HA 0.764 5.114 4.350 -0.000 0.000 0.293 95 T C -1.260 173.659 174.700 0.364 0.000 1.084 95 T CA -0.833 61.430 62.100 0.272 0.000 1.008 95 T CB 1.919 70.894 68.868 0.179 0.000 1.170 95 T HN 0.662 nan 8.240 nan 0.000 0.509 96 K N 0.775 121.415 120.400 0.399 0.000 2.468 96 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 96 K C -1.225 175.426 176.600 0.086 0.000 0.932 96 K CA -0.542 55.853 56.287 0.180 0.000 0.794 96 K CB 2.260 34.769 32.500 0.015 0.000 1.241 96 K HN 0.777 nan 8.250 nan 0.000 0.428 97 T N 2.680 117.235 114.554 0.002 0.000 2.767 97 T HA 0.326 4.676 4.350 -0.000 0.000 0.288 97 T C -0.691 173.941 174.700 -0.113 0.000 0.963 97 T CA -0.462 61.617 62.100 -0.036 0.000 1.019 97 T CB 1.020 69.875 68.868 -0.022 0.000 0.923 97 T HN 0.244 nan 8.240 nan 0.000 0.468 98 V N 5.085 124.895 119.914 -0.174 0.000 2.448 98 V HA 0.450 4.569 4.120 -0.000 0.000 0.295 98 V C 0.161 176.148 176.094 -0.179 0.000 1.025 98 V CA -1.158 60.976 62.300 -0.275 0.000 0.859 98 V CB 1.648 33.091 31.823 -0.633 0.000 0.988 98 V HN 0.699 nan 8.190 nan 0.000 0.431 99 R N 3.272 123.697 120.500 -0.125 0.000 2.267 99 R HA 0.542 4.881 4.340 -0.000 0.000 0.319 99 R C -0.932 175.344 176.300 -0.041 0.000 1.067 99 R CA -0.222 55.843 56.100 -0.059 0.000 0.936 99 R CB 1.237 31.510 30.300 -0.045 0.000 1.006 99 R HN 0.475 nan 8.270 nan 0.000 0.452 100 V N 2.816 122.738 119.914 0.012 0.000 2.525 100 V HA 0.211 4.330 4.120 -0.000 0.000 0.299 100 V C 0.026 176.180 176.094 0.099 0.000 1.034 100 V CA -0.815 61.511 62.300 0.043 0.000 0.863 100 V CB 2.281 34.124 31.823 0.033 0.000 0.999 100 V HN 0.692 nan 8.190 nan 0.000 0.423 101 T N 6.882 121.486 114.554 0.084 0.000 2.780 101 T HA 0.668 5.018 4.350 -0.000 0.000 0.294 101 T C -0.279 174.476 174.700 0.092 0.000 0.949 101 T CA 0.013 62.174 62.100 0.101 0.000 1.074 101 T CB 0.320 69.228 68.868 0.066 0.000 0.910 101 T HN 0.360 nan 8.240 nan 0.000 0.501 102 L N 1.955 123.251 121.223 0.123 0.000 2.354 102 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 102 L C 0.349 177.261 176.870 0.069 0.000 1.008 102 L CA -1.440 53.432 54.840 0.053 0.000 0.819 102 L CB 1.762 43.785 42.059 -0.060 0.000 1.339 102 L HN 0.641 nan 8.230 nan 0.000 0.420 103 A N 1.182 124.020 122.820 0.030 0.000 2.304 103 A HA 0.749 5.068 4.320 -0.000 0.000 0.271 103 A C 0.223 177.823 177.584 0.026 0.000 1.091 103 A CA -0.148 51.910 52.037 0.034 0.000 0.812 103 A CB 0.717 19.729 19.000 0.020 0.000 1.056 103 A HN 0.799 nan 8.150 nan 0.000 0.489 104 A N 0.216 123.060 122.820 0.041 0.000 2.531 104 A HA 0.534 4.854 4.320 -0.000 0.000 0.236 104 A C 1.342 178.933 177.584 0.012 0.000 1.062 104 A CA 1.041 53.099 52.037 0.036 0.000 0.760 104 A CB -0.884 18.141 19.000 0.043 0.000 0.995 104 A HN 2.885 nan 8.150 nan 0.000 0.501 105 G N 0.191 108.992 108.800 0.002 0.000 2.481 105 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.230 105 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.230 105 G C -0.099 174.788 174.900 -0.022 0.000 1.210 105 G CA -0.311 44.788 45.100 -0.002 0.000 0.936 105 G HN 1.657 nan 8.290 nan 0.000 0.583 106 V N 2.880 122.785 119.914 -0.014 0.000 2.583 106 V HA 0.504 4.624 4.120 -0.000 0.000 0.287 106 V C 0.488 176.562 176.094 -0.033 0.000 1.051 106 V CA -0.093 62.194 62.300 -0.022 0.000 1.010 106 V CB 1.092 32.913 31.823 -0.004 0.000 0.988 106 V HN 0.710 nan 8.190 nan 0.000 0.478 107 N N 3.470 122.137 118.700 -0.056 0.000 2.416 107 N HA 0.484 5.224 4.740 -0.000 0.000 0.276 107 N C -1.350 174.136 175.510 -0.040 0.000 1.261 107 N CA -0.937 52.084 53.050 -0.047 0.000 0.790 107 N CB 2.942 41.389 38.487 -0.068 0.000 1.554 107 N HN 0.506 nan 8.380 nan 0.000 0.481 108 K N 1.437 121.833 120.400 -0.007 0.000 2.323 108 K HA 0.548 4.868 4.320 -0.000 0.000 0.259 108 K C -0.769 175.868 176.600 0.061 0.000 0.947 108 K CA -0.419 55.883 56.287 0.024 0.000 0.819 108 K CB 1.836 34.350 32.500 0.024 0.000 1.109 108 K HN 0.412 nan 8.250 nan 0.000 0.429 109 I N 2.990 123.634 120.570 0.124 0.000 2.362 109 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 109 I C -0.277 176.028 176.117 0.314 0.000 0.994 109 I CA -0.666 60.754 61.300 0.200 0.000 1.158 109 I CB 1.521 39.630 38.000 0.182 0.000 1.315 109 I HN 0.389 nan 8.210 nan 0.000 0.451 110 K N 5.345 125.877 120.400 0.219 0.000 2.270 110 K HA 0.821 5.141 4.320 -0.000 0.000 0.255 110 K C -1.194 175.429 176.600 0.037 0.000 0.936 110 K CA -0.563 55.806 56.287 0.136 0.000 0.809 110 K CB 1.905 34.433 32.500 0.046 0.000 1.131 110 K HN 0.701 nan 8.250 nan 0.000 0.427 111 A N 3.793 126.596 122.820 -0.028 0.000 2.340 111 A HA 0.485 4.804 4.320 -0.000 0.000 0.297 111 A C -1.260 176.274 177.584 -0.082 0.000 1.195 111 A CA -0.676 51.149 52.037 -0.352 0.000 0.769 111 A CB 1.068 19.772 19.000 -0.492 0.000 1.163 111 A HN 0.414 nan 8.150 nan 0.000 0.472 112 V N 2.169 122.030 119.914 -0.089 0.000 2.459 112 V HA 0.649 4.768 4.120 -0.000 0.000 0.295 112 V C 0.808 176.921 176.094 0.032 0.000 1.029 112 V CA -0.471 61.847 62.300 0.030 0.000 0.874 112 V CB 1.459 33.286 31.823 0.008 0.000 0.985 112 V HN 1.115 nan 8.190 nan 0.000 0.438 113 A N 3.056 125.933 122.820 0.096 0.000 2.440 113 A HA 0.499 4.819 4.320 -0.000 0.000 0.251 113 A C 1.117 178.722 177.584 0.036 0.000 1.089 113 A CA 0.433 52.485 52.037 0.026 0.000 0.779 113 A CB 0.346 19.378 19.000 0.052 0.000 1.022 113 A HN 1.097 nan 8.150 nan 0.000 0.492 114 T N -1.341 113.229 114.554 0.027 0.000 3.054 114 T HA 0.276 4.626 4.350 -0.000 0.000 0.255 114 T C 0.634 175.351 174.700 0.029 0.000 1.035 114 T CA 0.669 62.788 62.100 0.031 0.000 0.941 114 T CB -0.528 68.361 68.868 0.035 0.000 1.026 114 T HN 1.059 nan 8.240 nan 0.000 0.533 115 T N -2.026 112.545 114.554 0.028 0.000 2.926 115 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 115 T C 1.310 176.029 174.700 0.032 0.000 1.054 115 T CA -0.305 61.812 62.100 0.028 0.000 1.015 115 T CB 1.565 70.450 68.868 0.027 0.000 1.167 115 T HN 0.018 nan 8.240 nan 0.000 0.526 116 A N 0.844 123.683 122.820 0.032 0.000 2.216 116 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 116 A C 1.794 179.404 177.584 0.043 0.000 1.160 116 A CA 0.578 52.636 52.037 0.035 0.000 0.725 116 A CB -0.875 18.142 19.000 0.030 0.000 0.784 116 A HN 0.781 nan 8.150 nan 0.000 0.472 117 N N 0.036 118.763 118.700 0.044 0.000 2.461 117 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 117 N C 1.190 176.736 175.510 0.059 0.000 1.134 117 N CA 0.959 54.044 53.050 0.057 0.000 0.878 117 N CB 0.020 38.543 38.487 0.059 0.000 0.972 117 N HN 0.600 nan 8.380 nan 0.000 0.456 118 G N -0.225 108.604 108.800 0.049 0.000 2.601 118 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 118 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 118 G C 0.142 174.989 174.900 -0.088 0.000 1.294 118 G CA -0.318 44.814 45.100 0.052 0.000 0.912 118 G HN 0.493 nan 8.290 nan 0.000 0.574 119 G N 0.444 109.053 108.800 -0.319 0.000 2.488 119 G HA2 0.799 4.759 3.960 -0.000 0.000 0.318 119 G HA3 0.799 4.759 3.960 -0.000 0.000 0.318 119 G C -1.863 172.816 174.900 -0.369 0.000 1.188 119 G CA -0.227 44.409 45.100 -0.772 0.000 0.944 119 G HN 0.748 nan 8.290 nan 0.000 0.495 120 P HA 0.046 nan 4.420 nan 0.000 0.271 120 P C -0.544 176.830 177.300 0.123 0.000 1.244 120 P CA -0.566 62.540 63.100 0.011 0.000 0.793 120 P CB 0.726 32.423 31.700 -0.005 0.000 0.984 121 N N -0.323 118.573 118.700 0.327 0.000 2.492 121 N HA 0.172 4.912 4.740 -0.000 0.000 0.262 121 N C -0.550 175.247 175.510 0.479 0.000 1.202 121 N CA 0.028 53.305 53.050 0.379 0.000 0.926 121 N CB 0.020 38.624 38.487 0.196 0.000 1.078 121 N HN 0.123 nan 8.380 nan 0.000 0.454 122 V N 1.909 122.181 119.914 0.597 0.000 2.409 122 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 122 V C 1.019 177.486 176.094 0.621 0.000 1.020 122 V CA -0.662 62.000 62.300 0.604 0.000 0.848 122 V CB 1.729 33.899 31.823 0.578 0.000 0.990 122 V HN 0.606 nan 8.190 nan 0.000 0.430 123 D N 3.699 124.411 120.400 0.521 0.000 2.120 123 D HA 0.041 4.681 4.640 -0.000 0.000 0.202 123 D C 0.632 177.109 176.300 0.295 0.000 0.972 123 D CA 1.390 55.534 54.000 0.239 0.000 0.837 123 D CB 0.450 41.136 40.800 -0.189 0.000 0.989 123 D HN 0.758 nan 8.370 nan 0.000 0.469 124 K N -1.179 119.421 120.400 0.334 0.000 2.772 124 K HA 0.272 4.592 4.320 -0.000 0.000 0.292 124 K C -1.196 175.483 176.600 0.131 0.000 1.049 124 K CA -0.923 55.553 56.287 0.315 0.000 0.846 124 K CB 0.426 33.036 32.500 0.183 0.000 1.514 124 K HN 0.065 nan 8.250 nan 0.000 0.373 125 I N -1.644 118.846 120.570 -0.133 0.000 2.797 125 I HA 0.696 4.866 4.170 -0.000 0.000 0.307 125 I C -1.171 174.925 176.117 -0.035 0.000 1.033 125 I CA -0.706 60.445 61.300 -0.248 0.000 1.071 125 I CB 2.578 40.156 38.000 -0.703 0.000 1.255 125 I HN 0.613 nan 8.210 nan 0.000 0.445 126 T N 5.825 120.386 114.554 0.012 0.000 2.921 126 T HA 0.740 5.090 4.350 -0.000 0.000 0.297 126 T C -0.561 174.191 174.700 0.087 0.000 1.013 126 T CA -0.564 61.579 62.100 0.072 0.000 0.990 126 T CB 1.693 70.585 68.868 0.039 0.000 1.023 126 T HN 0.774 nan 8.240 nan 0.000 0.447 127 L N 0.000 121.313 121.223 0.151 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.930 54.840 0.150 0.000 0.813 127 L CB 0.000 42.114 42.059 0.092 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502