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 2vzq_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPVDYQAEDA TIVQGAVESN HAGYTGTGFV NYDNVAGSSV EWTVTVPSAG DATA SEQUENCE TYDVVVRYAN GTTTSRPLDF SVNGSISASG VAFGSTGTWP AWTTKTVRVT DATA SEQUENCE LAAGVNKIKA VATTANGGPN VDKITL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.330 176.300 0.049 0.000 2.045 2 D CA 0.000 54.022 54.000 0.037 0.000 0.868 2 D CB 0.000 40.810 40.800 0.018 0.000 0.688 3 P HA 0.264 nan 4.420 nan 0.000 0.267 3 P C -0.764 176.542 177.300 0.010 0.000 1.200 3 P CA -0.319 62.820 63.100 0.064 0.000 0.772 3 P CB 0.538 32.274 31.700 0.059 0.000 0.855 4 V N 2.602 122.507 119.914 -0.014 0.000 2.628 4 V HA 0.225 4.347 4.120 0.004 0.000 0.306 4 V C -0.171 175.756 176.094 -0.278 0.000 1.045 4 V CA -0.660 61.519 62.300 -0.202 0.000 0.905 4 V CB 1.972 33.578 31.823 -0.363 0.000 0.997 4 V HN 0.486 nan 8.190 nan 0.000 0.436 5 D N 2.572 122.799 120.400 -0.287 0.000 2.277 5 D HA 0.324 4.966 4.640 0.004 0.000 0.249 5 D C -0.983 175.132 176.300 -0.308 0.000 1.134 5 D CA 0.257 54.154 54.000 -0.173 0.000 0.863 5 D CB 1.019 41.774 40.800 -0.076 0.000 1.143 5 D HN 0.447 nan 8.370 nan 0.000 0.458 6 Y N 1.994 122.323 120.300 0.048 0.000 2.478 6 Y HA 0.120 4.672 4.550 0.004 0.000 0.329 6 Y C 0.722 176.801 175.900 0.299 0.000 0.967 6 Y CA -0.931 57.263 58.100 0.156 0.000 1.255 6 Y CB 0.864 39.405 38.460 0.136 0.000 1.103 6 Y HN 0.016 nan 8.280 nan 0.000 0.497 7 Q N 1.847 121.858 119.800 0.352 0.000 2.311 7 Q HA 0.119 4.461 4.340 0.004 0.000 0.272 7 Q C 1.132 177.393 176.000 0.434 0.000 1.012 7 Q CA 0.318 56.317 55.803 0.326 0.000 0.891 7 Q CB 1.489 30.327 28.738 0.166 0.000 1.201 7 Q HN 0.943 nan 8.270 nan 0.000 0.391 8 A N 4.019 127.131 122.820 0.486 0.000 1.940 8 A HA -0.227 4.095 4.320 0.004 0.000 0.219 8 A C 1.638 179.216 177.584 -0.011 0.000 1.176 8 A CA 1.814 54.026 52.037 0.290 0.000 0.631 8 A CB -0.233 19.005 19.000 0.398 0.000 0.814 8 A HN 0.800 nan 8.150 nan 0.000 0.446 9 E N -0.240 119.979 120.200 0.032 0.000 2.418 9 E HA -0.147 4.206 4.350 0.004 0.000 0.197 9 E C 0.025 176.586 176.600 -0.065 0.000 1.026 9 E CA 1.129 57.494 56.400 -0.058 0.000 0.862 9 E CB -0.346 29.309 29.700 -0.075 0.000 0.799 9 E HN 0.543 nan 8.360 nan 0.000 0.518 10 D N 0.930 121.318 120.400 -0.020 0.000 2.349 10 D HA 0.224 4.866 4.640 0.004 0.000 0.214 10 D C 0.615 176.881 176.300 -0.057 0.000 1.063 10 D CA 0.290 54.283 54.000 -0.011 0.000 0.847 10 D CB 0.569 41.405 40.800 0.060 0.000 0.933 10 D HN 0.248 nan 8.370 nan 0.000 0.513 11 A N -0.010 122.707 122.820 -0.172 0.000 2.274 11 A HA 0.514 4.836 4.320 0.004 0.000 0.297 11 A C 0.327 177.737 177.584 -0.290 0.000 1.191 11 A CA -0.311 51.536 52.037 -0.316 0.000 0.889 11 A CB 0.362 18.873 19.000 -0.815 0.000 1.294 11 A HN -0.023 nan 8.150 nan 0.000 0.506 12 T N 1.254 115.627 114.554 -0.302 0.000 2.737 12 T HA 0.451 4.804 4.350 0.004 0.000 0.296 12 T C -0.255 174.261 174.700 -0.306 0.000 0.922 12 T CA 0.660 62.617 62.100 -0.238 0.000 1.079 12 T CB -0.599 68.165 68.868 -0.174 0.000 0.892 12 T HN 0.331 nan 8.240 nan 0.000 0.514 13 I N 3.726 124.135 120.570 -0.268 0.000 2.378 13 I HA 0.423 4.595 4.170 0.004 0.000 0.291 13 I C -0.382 175.590 176.117 -0.242 0.000 0.992 13 I CA -0.953 60.162 61.300 -0.308 0.000 1.154 13 I CB 1.735 39.565 38.000 -0.284 0.000 1.315 13 I HN 0.243 nan 8.210 nan 0.000 0.448 14 V N 5.790 125.548 119.914 -0.260 0.000 2.409 14 V HA 0.270 4.393 4.120 0.004 0.000 0.291 14 V C -0.105 175.877 176.094 -0.186 0.000 1.020 14 V CA -0.573 61.615 62.300 -0.185 0.000 0.848 14 V CB 1.274 33.010 31.823 -0.145 0.000 0.990 14 V HN 0.864 nan 8.190 nan 0.000 0.430 15 Q N 2.112 121.832 119.800 -0.134 0.000 2.454 15 Q HA -0.177 4.166 4.340 0.004 0.000 0.341 15 Q C 0.362 176.284 176.000 -0.131 0.000 1.437 15 Q CA 0.902 56.643 55.803 -0.104 0.000 0.935 15 Q CB -0.949 27.751 28.738 -0.064 0.000 1.164 15 Q HN 1.131 nan 8.270 nan 0.000 0.373 16 G N -1.092 107.615 108.800 -0.154 0.000 2.649 16 G HA2 0.833 4.795 3.960 0.004 0.000 0.290 16 G HA3 0.833 4.795 3.960 0.004 0.000 0.290 16 G C -1.869 172.950 174.900 -0.136 0.000 1.426 16 G CA -0.129 44.875 45.100 -0.161 0.000 0.794 16 G HN 0.524 nan 8.290 nan 0.000 0.483 17 A N -0.524 122.224 122.820 -0.120 0.000 2.422 17 A HA 0.715 5.038 4.320 0.004 0.000 0.302 17 A C -0.683 176.801 177.584 -0.166 0.000 1.041 17 A CA -0.509 51.449 52.037 -0.131 0.000 0.708 17 A CB 1.872 20.805 19.000 -0.113 0.000 1.257 17 A HN 1.327 nan 8.150 nan 0.000 0.414 18 V N 2.795 122.592 119.914 -0.195 0.000 2.470 18 V HA 0.255 4.378 4.120 0.004 0.000 0.276 18 V C 0.285 176.155 176.094 -0.374 0.000 1.040 18 V CA 0.540 62.678 62.300 -0.270 0.000 1.008 18 V CB 0.278 31.968 31.823 -0.222 0.000 0.990 18 V HN 0.954 nan 8.190 nan 0.000 0.477 19 E N 2.710 122.516 120.200 -0.657 0.000 2.410 19 E HA 0.644 4.997 4.350 0.004 0.000 0.269 19 E C -0.362 175.522 176.600 -1.194 0.000 0.937 19 E CA -0.417 55.523 56.400 -0.767 0.000 0.793 19 E CB 2.194 31.535 29.700 -0.598 0.000 1.314 19 E HN 0.650 nan 8.360 nan 0.000 0.447 20 S N -0.306 114.993 115.700 -0.667 0.000 3.078 20 S HA 0.031 4.503 4.470 0.004 0.000 0.248 20 S C 0.141 174.850 174.600 0.181 0.000 0.857 20 S CA -0.612 57.354 58.200 -0.389 0.000 1.139 20 S CB -0.408 62.565 63.200 -0.378 0.000 1.186 20 S HN 0.561 nan 8.310 nan 0.000 0.567 21 N N 1.035 119.830 118.700 0.158 0.000 2.280 21 N HA 0.051 4.794 4.740 0.004 0.000 0.192 21 N C -0.421 175.095 175.510 0.009 0.000 1.109 21 N CA 0.001 53.080 53.050 0.047 0.000 0.855 21 N CB -0.255 38.151 38.487 -0.134 0.000 0.974 21 N HN 0.488 nan 8.380 nan 0.000 0.482 22 H N 0.350 119.762 119.070 0.571 0.000 2.538 22 H HA 0.571 5.129 4.556 0.004 0.000 0.353 22 H C -0.236 175.416 175.328 0.540 0.000 1.109 22 H CA -1.028 55.275 56.048 0.425 0.000 1.192 22 H CB 2.074 31.984 29.762 0.247 0.000 1.555 22 H HN 0.185 nan 8.280 nan 0.000 0.518 23 A N 0.862 123.951 122.820 0.449 0.000 2.366 23 A HA 0.460 4.783 4.320 0.004 0.000 0.249 23 A C 1.332 179.128 177.584 0.352 0.000 1.084 23 A CA 0.618 52.816 52.037 0.268 0.000 0.794 23 A CB -0.337 18.759 19.000 0.160 0.000 1.034 23 A HN 1.056 nan 8.150 nan 0.000 0.491 24 G N -1.066 107.762 108.800 0.047 0.000 2.195 24 G HA2 -0.226 3.737 3.960 0.004 0.000 0.246 24 G HA3 -0.226 3.737 3.960 0.004 0.000 0.246 24 G C 0.182 174.899 174.900 -0.306 0.000 0.984 24 G CA 0.586 45.726 45.100 0.067 0.000 0.633 24 G HN 1.971 nan 8.290 nan 0.000 0.525 25 Y N 1.724 121.937 120.300 -0.145 0.000 2.459 25 Y HA 0.570 5.123 4.550 0.004 0.000 0.349 25 Y C 0.870 176.630 175.900 -0.233 0.000 1.266 25 Y CA -0.257 57.548 58.100 -0.491 0.000 1.483 25 Y CB -0.004 38.438 38.460 -0.030 0.000 1.362 25 Y HN 0.517 nan 8.280 nan 0.000 0.628 26 T N -1.345 113.198 114.554 -0.018 0.000 2.949 26 T HA 0.725 5.078 4.350 0.004 0.000 0.287 26 T C 0.519 175.317 174.700 0.164 0.000 1.034 26 T CA -0.252 61.869 62.100 0.036 0.000 1.018 26 T CB 1.046 69.890 68.868 -0.040 0.000 1.135 26 T HN 1.904 nan 8.240 nan 0.000 0.532 27 G N 1.026 109.895 108.800 0.116 0.000 2.569 27 G HA2 -0.260 3.702 3.960 0.004 0.000 0.259 27 G HA3 -0.260 3.702 3.960 0.004 0.000 0.259 27 G C 0.786 175.792 174.900 0.176 0.000 1.263 27 G CA 0.883 46.051 45.100 0.114 0.000 0.928 27 G HN 1.904 nan 8.290 nan 0.000 0.572 28 T N -1.452 113.156 114.554 0.090 0.000 3.081 28 T HA 0.557 4.909 4.350 0.004 0.000 0.250 28 T C 1.377 175.985 174.700 -0.154 0.000 1.100 28 T CA 1.375 63.507 62.100 0.054 0.000 1.038 28 T CB 0.388 69.253 68.868 -0.005 0.000 0.962 28 T HN 2.384 nan 8.240 nan 0.000 0.516 29 G N 1.069 109.690 108.800 -0.298 0.000 2.435 29 G HA2 0.490 4.452 3.960 0.004 0.000 0.228 29 G HA3 0.490 4.452 3.960 0.004 0.000 0.228 29 G C -1.775 172.945 174.900 -0.301 0.000 1.198 29 G CA -0.515 44.094 45.100 -0.818 0.000 0.948 29 G HN 0.570 nan 8.290 nan 0.000 0.487 30 F N -1.877 117.931 119.950 -0.235 0.000 2.779 30 F HA 0.821 5.350 4.527 0.004 0.000 0.316 30 F C -1.134 174.697 175.800 0.051 0.000 1.164 30 F CA -1.489 56.520 58.000 0.015 0.000 0.924 30 F CB 1.376 40.514 39.000 0.230 0.000 1.348 30 F HN 0.451 nan 8.300 nan 0.000 0.467 31 V N 2.114 122.254 119.914 0.377 0.000 2.398 31 V HA 0.365 4.487 4.120 0.004 0.000 0.286 31 V C -0.772 175.573 176.094 0.417 0.000 1.026 31 V CA -0.606 61.814 62.300 0.199 0.000 0.868 31 V CB 1.298 33.160 31.823 0.065 0.000 0.982 31 V HN 0.731 nan 8.190 nan 0.000 0.443 32 N N 4.143 122.985 118.700 0.237 0.000 2.462 32 N HA 0.225 4.967 4.740 0.004 0.000 0.242 32 N C -0.827 174.800 175.510 0.194 0.000 1.010 32 N CA -0.340 52.870 53.050 0.266 0.000 0.939 32 N CB 0.287 38.861 38.487 0.145 0.000 1.127 32 N HN 0.464 nan 8.380 nan 0.000 0.509 33 Y N 1.527 121.861 120.300 0.057 0.000 2.597 33 Y HA -0.022 4.530 4.550 0.004 0.000 0.336 33 Y C 0.866 176.765 175.900 -0.002 0.000 1.216 33 Y CA 0.347 58.454 58.100 0.011 0.000 1.463 33 Y CB 0.322 38.790 38.460 0.013 0.000 1.303 33 Y HN 0.438 nan 8.280 nan 0.000 0.576 34 D N 1.915 122.372 120.400 0.094 0.000 2.423 34 D HA -0.040 4.602 4.640 0.004 0.000 0.238 34 D C -0.268 176.088 176.300 0.094 0.000 1.142 34 D CA 0.169 54.206 54.000 0.061 0.000 0.884 34 D CB 0.322 41.130 40.800 0.014 0.000 1.199 34 D HN 0.411 nan 8.370 nan 0.000 0.438 35 N N 0.691 119.431 118.700 0.066 0.000 2.819 35 N HA 0.261 5.004 4.740 0.004 0.000 0.284 35 N C -0.898 174.644 175.510 0.052 0.000 1.196 35 N CA -0.020 53.070 53.050 0.067 0.000 1.114 35 N CB 0.344 38.866 38.487 0.058 0.000 1.437 35 N HN 0.045 nan 8.380 nan 0.000 0.518 36 V N 0.056 120.005 119.914 0.059 0.000 3.077 36 V HA 0.628 4.751 4.120 0.004 0.000 0.299 36 V C -0.910 175.215 176.094 0.052 0.000 1.276 36 V CA -1.180 61.147 62.300 0.044 0.000 0.993 36 V CB 2.024 33.865 31.823 0.031 0.000 1.076 36 V HN 0.459 nan 8.190 nan 0.000 0.434 37 A N 2.800 125.643 122.820 0.039 0.000 2.477 37 A HA 0.597 4.919 4.320 0.004 0.000 0.246 37 A C 1.408 179.014 177.584 0.036 0.000 1.078 37 A CA 0.883 52.943 52.037 0.038 0.000 0.770 37 A CB 0.081 19.098 19.000 0.028 0.000 1.011 37 A HN 2.530 nan 8.150 nan 0.000 0.494 38 G N 1.128 109.953 108.800 0.042 0.000 2.194 38 G HA2 -0.175 3.787 3.960 0.004 0.000 0.236 38 G HA3 -0.175 3.787 3.960 0.004 0.000 0.236 38 G C 0.564 175.480 174.900 0.026 0.000 0.987 38 G CA 0.580 45.697 45.100 0.028 0.000 0.635 38 G HN 2.103 nan 8.290 nan 0.000 0.520 39 S N 0.284 116.022 115.700 0.063 0.000 2.552 39 S HA 0.577 5.050 4.470 0.004 0.000 0.289 39 S C 0.321 174.941 174.600 0.033 0.000 1.304 39 S CA 0.868 59.093 58.200 0.042 0.000 1.063 39 S CB 1.642 64.925 63.200 0.139 0.000 0.848 39 S HN 2.100 nan 8.310 nan 0.000 0.499 40 S N 0.896 116.448 115.700 -0.245 0.000 2.596 40 S HA 0.748 5.220 4.470 0.004 0.000 0.270 40 S C -1.142 173.135 174.600 -0.539 0.000 1.155 40 S CA -0.897 57.142 58.200 -0.268 0.000 0.827 40 S CB 1.240 64.367 63.200 -0.123 0.000 1.130 40 S HN 0.876 nan 8.310 nan 0.000 0.467 41 V N 1.023 120.661 119.914 -0.460 0.000 2.789 41 V HA 0.696 4.818 4.120 0.004 0.000 0.311 41 V C -0.719 175.047 176.094 -0.547 0.000 1.073 41 V CA -0.518 61.395 62.300 -0.645 0.000 0.921 41 V CB 1.677 32.934 31.823 -0.945 0.000 1.009 41 V HN 1.032 nan 8.190 nan 0.000 0.426 42 E N 3.572 123.457 120.200 -0.525 0.000 2.244 42 E HA 0.311 4.663 4.350 0.004 0.000 0.260 42 E C -1.549 174.917 176.600 -0.223 0.000 0.884 42 E CA -0.548 55.721 56.400 -0.219 0.000 0.777 42 E CB 1.194 30.827 29.700 -0.113 0.000 1.197 42 E HN 0.667 nan 8.360 nan 0.000 0.416 43 W N 2.628 123.910 121.300 -0.031 0.000 2.381 43 W HA 0.299 4.961 4.660 0.003 0.000 0.329 43 W C -0.226 176.228 176.519 -0.109 0.000 1.157 43 W CA -0.690 56.623 57.345 -0.053 0.000 1.240 43 W CB 2.102 31.517 29.460 -0.075 0.000 1.199 43 W HN 0.379 nan 8.180 nan 0.000 0.579 44 T N 2.777 117.401 114.554 0.116 0.000 2.756 44 T HA 0.359 4.712 4.350 0.004 0.000 0.290 44 T C -0.068 174.564 174.700 -0.113 0.000 0.985 44 T CA -0.430 61.678 62.100 0.014 0.000 0.955 44 T CB 0.999 69.891 68.868 0.041 0.000 0.930 44 T HN 0.285 nan 8.240 nan 0.000 0.451 45 V N 1.546 121.305 119.914 -0.259 0.000 3.046 45 V HA 0.939 5.061 4.120 0.004 0.000 0.316 45 V C -0.511 175.501 176.094 -0.137 0.000 1.104 45 V CA -0.692 61.307 62.300 -0.501 0.000 1.006 45 V CB 2.338 33.636 31.823 -0.874 0.000 1.058 45 V HN 0.726 nan 8.190 nan 0.000 0.440 46 T N 2.711 117.275 114.554 0.016 0.000 2.879 46 T HA 0.715 5.068 4.350 0.004 0.000 0.290 46 T C -0.511 174.192 174.700 0.005 0.000 0.993 46 T CA -0.286 61.828 62.100 0.024 0.000 0.975 46 T CB 1.279 70.196 68.868 0.081 0.000 0.981 46 T HN 1.492 nan 8.240 nan 0.000 0.439 47 V N 1.725 121.595 119.914 -0.074 0.000 2.914 47 V HA 0.728 4.851 4.120 0.004 0.000 0.314 47 V C -2.252 173.856 176.094 0.024 0.000 1.084 47 V CA -2.425 59.822 62.300 -0.089 0.000 0.963 47 V CB 2.167 33.703 31.823 -0.479 0.000 1.025 47 V HN 0.511 nan 8.190 nan 0.000 0.432 48 P HA 0.152 nan 4.420 nan 0.000 0.227 48 P C 0.338 177.704 177.300 0.110 0.000 1.161 48 P CA 0.504 63.664 63.100 0.099 0.000 0.788 48 P CB 0.471 32.233 31.700 0.103 0.000 0.822 49 S N -0.879 114.929 115.700 0.179 0.000 2.546 49 S HA 0.626 5.098 4.470 0.004 0.000 0.274 49 S C -0.609 174.118 174.600 0.212 0.000 1.121 49 S CA -0.718 57.575 58.200 0.154 0.000 0.887 49 S CB 1.934 65.203 63.200 0.114 0.000 1.094 49 S HN 0.208 nan 8.310 nan 0.000 0.474 50 A N 1.169 124.071 122.820 0.136 0.000 2.520 50 A HA 0.703 5.025 4.320 0.004 0.000 0.245 50 A C 0.867 178.540 177.584 0.147 0.000 1.072 50 A CA 0.720 52.840 52.037 0.137 0.000 0.761 50 A CB -0.673 18.373 19.000 0.077 0.000 1.004 50 A HN 1.611 nan 8.150 nan 0.000 0.499 51 G N 0.321 109.240 108.800 0.198 0.000 2.345 51 G HA2 0.430 4.392 3.960 0.004 0.000 0.285 51 G HA3 0.430 4.392 3.960 0.004 0.000 0.285 51 G C -0.734 174.248 174.900 0.137 0.000 1.297 51 G CA -0.186 44.968 45.100 0.090 0.000 0.875 51 G HN 0.875 nan 8.290 nan 0.000 0.506 52 T N 1.117 115.668 114.554 -0.005 0.000 2.744 52 T HA 0.591 4.944 4.350 0.004 0.000 0.291 52 T C -1.037 173.614 174.700 -0.083 0.000 0.957 52 T CA 0.215 62.334 62.100 0.032 0.000 1.002 52 T CB 0.561 69.426 68.868 -0.004 0.000 0.919 52 T HN 0.337 nan 8.240 nan 0.000 0.468 53 Y N 1.252 121.538 120.300 -0.024 0.000 2.387 53 Y HA 0.288 4.840 4.550 0.003 0.000 0.330 53 Y C 0.699 176.573 175.900 -0.044 0.000 1.133 53 Y CA -1.273 56.812 58.100 -0.026 0.000 1.152 53 Y CB 0.855 39.302 38.460 -0.021 0.000 1.215 53 Y HN 0.505 nan 8.280 nan 0.000 0.466 54 D N 2.512 122.950 120.400 0.063 0.000 2.402 54 D HA 0.144 4.786 4.640 0.004 0.000 0.235 54 D C -0.735 175.590 176.300 0.042 0.000 1.226 54 D CA 0.149 54.161 54.000 0.021 0.000 0.918 54 D CB 0.734 41.532 40.800 -0.002 0.000 1.043 54 D HN 0.149 nan 8.370 nan 0.000 0.506 55 V N 3.558 123.466 119.914 -0.009 0.000 2.389 55 V HA 0.061 4.183 4.120 0.004 0.000 0.264 55 V C 0.593 176.657 176.094 -0.049 0.000 1.049 55 V CA -0.602 61.672 62.300 -0.044 0.000 0.932 55 V CB 1.327 33.079 31.823 -0.118 0.000 1.011 55 V HN 0.175 nan 8.190 nan 0.000 0.475 56 V N 6.709 126.621 119.914 -0.003 0.000 2.408 56 V HA 0.235 4.358 4.120 0.004 0.000 0.267 56 V C 0.173 176.307 176.094 0.067 0.000 1.047 56 V CA -0.332 61.991 62.300 0.038 0.000 0.937 56 V CB 1.409 33.262 31.823 0.049 0.000 0.999 56 V HN 0.598 nan 8.190 nan 0.000 0.472 57 V N 6.469 126.480 119.914 0.161 0.000 2.350 57 V HA 0.424 4.546 4.120 0.004 0.000 0.276 57 V C 0.348 176.697 176.094 0.426 0.000 1.028 57 V CA -0.598 61.866 62.300 0.273 0.000 0.860 57 V CB 1.251 33.335 31.823 0.435 0.000 0.990 57 V HN 0.833 nan 8.190 nan 0.000 0.453 58 R N 4.841 125.546 120.500 0.342 0.000 2.255 58 R HA 0.592 4.935 4.340 0.004 0.000 0.326 58 R C -1.226 175.391 176.300 0.528 0.000 0.986 58 R CA -0.410 55.900 56.100 0.349 0.000 0.847 58 R CB 0.977 31.374 30.300 0.162 0.000 1.111 58 R HN 0.796 nan 8.270 nan 0.000 0.452 59 Y N 0.841 121.439 120.300 0.496 0.000 2.655 59 Y HA 0.812 5.364 4.550 0.004 0.000 0.336 59 Y C -1.849 174.263 175.900 0.354 0.000 1.154 59 Y CA -1.197 57.209 58.100 0.510 0.000 1.055 59 Y CB 1.287 39.926 38.460 0.297 0.000 1.295 59 Y HN 0.575 nan 8.280 nan 0.000 0.465 60 A N 2.083 124.959 122.820 0.094 0.000 2.498 60 A HA 0.703 5.025 4.320 0.004 0.000 0.298 60 A C -1.835 175.740 177.584 -0.016 0.000 1.075 60 A CA -0.768 51.088 52.037 -0.302 0.000 0.714 60 A CB 1.696 20.117 19.000 -0.964 0.000 1.299 60 A HN 0.835 nan 8.150 nan 0.000 0.407 61 N N 0.886 119.393 118.700 -0.321 0.000 2.653 61 N HA 0.288 5.031 4.740 0.004 0.000 0.261 61 N C 0.094 174.990 175.510 -1.023 0.000 1.216 61 N CA 0.276 53.014 53.050 -0.521 0.000 0.784 61 N CB 1.256 39.716 38.487 -0.046 0.000 1.327 61 N HN 0.834 nan 8.380 nan 0.000 0.539 62 G N 1.578 108.983 108.800 -2.324 0.000 3.414 62 G HA2 0.167 4.130 3.960 0.004 0.000 0.258 62 G HA3 0.167 4.130 3.960 0.004 0.000 0.258 62 G C 0.267 174.638 174.900 -0.882 0.000 1.348 62 G CA 0.478 44.463 45.100 -1.857 0.000 1.319 62 G HN 0.602 nan 8.290 nan 0.000 0.555 63 T N -4.680 109.553 114.554 -0.535 0.000 2.865 63 T HA 0.453 4.805 4.350 0.004 0.000 0.294 63 T C 1.090 175.702 174.700 -0.148 0.000 1.119 63 T CA 0.246 62.226 62.100 -0.200 0.000 1.007 63 T CB 1.636 70.478 68.868 -0.043 0.000 1.225 63 T HN 0.085 nan 8.240 nan 0.000 0.515 64 T N -1.342 113.165 114.554 -0.078 0.000 3.194 64 T HA 0.241 4.593 4.350 0.004 0.000 0.251 64 T C 0.427 175.108 174.700 -0.030 0.000 1.132 64 T CA -0.068 61.998 62.100 -0.056 0.000 1.028 64 T CB -0.565 68.280 68.868 -0.039 0.000 0.976 64 T HN 0.650 nan 8.240 nan 0.000 0.535 65 T N 2.419 116.962 114.554 -0.019 0.000 2.770 65 T HA 0.504 4.856 4.350 0.004 0.000 0.283 65 T C -0.024 174.684 174.700 0.013 0.000 0.988 65 T CA -0.531 61.572 62.100 0.004 0.000 0.957 65 T CB 1.557 70.436 68.868 0.019 0.000 0.930 65 T HN 0.332 nan 8.240 nan 0.000 0.443 66 S N 3.147 118.857 115.700 0.016 0.000 2.563 66 S HA 0.175 4.647 4.470 0.004 0.000 0.284 66 S C 0.107 174.736 174.600 0.049 0.000 1.331 66 S CA -0.202 58.018 58.200 0.033 0.000 1.047 66 S CB 0.205 63.416 63.200 0.018 0.000 0.859 66 S HN 0.576 nan 8.310 nan 0.000 0.514 67 R N 4.114 124.661 120.500 0.078 0.000 2.363 67 R HA 0.348 4.690 4.340 0.004 0.000 0.297 67 R C -2.561 173.802 176.300 0.104 0.000 1.208 67 R CA -1.806 54.331 56.100 0.061 0.000 1.121 67 R CB 1.625 31.943 30.300 0.029 0.000 1.124 67 R HN 0.569 nan 8.270 nan 0.000 0.561 68 P HA 0.195 nan 4.420 nan 0.000 0.277 68 P C -0.663 176.703 177.300 0.110 0.000 1.240 68 P CA -0.199 62.994 63.100 0.154 0.000 0.798 68 P CB 1.435 33.190 31.700 0.091 0.000 0.979 69 L N 1.807 123.151 121.223 0.202 0.000 2.381 69 L HA 0.450 4.792 4.340 0.004 0.000 0.268 69 L C -0.153 176.787 176.870 0.117 0.000 0.997 69 L CA -0.817 54.049 54.840 0.044 0.000 0.818 69 L CB 2.049 44.029 42.059 -0.132 0.000 1.310 69 L HN 0.193 nan 8.230 nan 0.000 0.416 70 D N 1.612 122.019 120.400 0.011 0.000 2.193 70 D HA 0.448 5.091 4.640 0.004 0.000 0.244 70 D C -0.860 175.416 176.300 -0.040 0.000 1.064 70 D CA 0.118 54.169 54.000 0.085 0.000 0.845 70 D CB 1.365 42.203 40.800 0.063 0.000 1.148 70 D HN 0.016 nan 8.370 nan 0.000 0.464 71 F N 1.100 121.117 119.950 0.112 0.000 2.421 71 F HA 0.428 4.957 4.527 0.003 0.000 0.337 71 F C 0.964 176.815 175.800 0.085 0.000 1.105 71 F CA -0.525 57.544 58.000 0.114 0.000 1.049 71 F CB 1.341 40.406 39.000 0.109 0.000 1.139 71 F HN 0.126 nan 8.300 nan 0.000 0.479 72 S N 1.059 116.892 115.700 0.221 0.000 2.588 72 S HA 0.877 5.350 4.470 0.004 0.000 0.275 72 S C -1.490 173.190 174.600 0.133 0.000 1.130 72 S CA -0.888 57.401 58.200 0.149 0.000 0.855 72 S CB 1.818 65.074 63.200 0.092 0.000 1.116 72 S HN 0.313 nan 8.310 nan 0.000 0.472 73 V N 2.927 122.899 119.914 0.096 0.000 2.444 73 V HA 0.388 4.511 4.120 0.004 0.000 0.294 73 V C -0.655 175.468 176.094 0.049 0.000 1.022 73 V CA -1.071 61.272 62.300 0.071 0.000 0.850 73 V CB 1.340 33.198 31.823 0.059 0.000 0.992 73 V HN 1.050 nan 8.190 nan 0.000 0.426 74 N N 4.044 122.767 118.700 0.038 0.000 2.068 74 N HA 0.040 4.782 4.740 0.004 0.000 0.290 74 N C 1.090 176.617 175.510 0.027 0.000 1.372 74 N CA 1.258 54.326 53.050 0.030 0.000 0.863 74 N CB -0.083 38.415 38.487 0.019 0.000 1.174 74 N HN 1.261 nan 8.380 nan 0.000 0.494 75 G N 0.934 109.752 108.800 0.029 0.000 2.345 75 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 75 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 75 G C -0.154 174.766 174.900 0.034 0.000 1.058 75 G CA 0.228 45.343 45.100 0.026 0.000 0.632 75 G HN 0.783 nan 8.290 nan 0.000 0.508 76 S N 0.920 116.644 115.700 0.041 0.000 2.457 76 S HA 0.601 5.073 4.470 0.004 0.000 0.289 76 S C 0.161 174.797 174.600 0.061 0.000 1.163 76 S CA -0.374 57.853 58.200 0.045 0.000 1.078 76 S CB 1.756 64.980 63.200 0.041 0.000 0.987 76 S HN 0.877 nan 8.310 nan 0.000 0.482 77 I N 3.749 124.356 120.570 0.061 0.000 2.821 77 I HA -0.042 4.130 4.170 0.004 0.000 0.294 77 I C 0.970 177.139 176.117 0.087 0.000 1.210 77 I CA 1.158 62.505 61.300 0.078 0.000 1.430 77 I CB 0.466 38.507 38.000 0.067 0.000 1.356 77 I HN 0.637 nan 8.210 nan 0.000 0.563 78 S N 5.548 121.322 115.700 0.123 0.000 2.566 78 S HA 0.568 5.040 4.470 0.004 0.000 0.234 78 S C 0.215 174.878 174.600 0.106 0.000 1.075 78 S CA 0.336 58.604 58.200 0.113 0.000 0.926 78 S CB 0.276 63.560 63.200 0.140 0.000 0.811 78 S HN 0.853 nan 8.310 nan 0.000 0.518 79 A N 1.056 123.979 122.820 0.172 0.000 2.488 79 A HA 0.735 5.057 4.320 0.004 0.000 0.298 79 A C -0.793 176.914 177.584 0.205 0.000 1.044 79 A CA -0.475 51.653 52.037 0.151 0.000 0.693 79 A CB 1.740 20.800 19.000 0.100 0.000 1.272 79 A HN 0.104 nan 8.150 nan 0.000 0.402 80 S N 1.372 117.153 115.700 0.133 0.000 2.519 80 S HA 0.574 5.046 4.470 0.004 0.000 0.309 80 S C 0.588 175.248 174.600 0.100 0.000 1.100 80 S CA 0.665 58.934 58.200 0.115 0.000 1.059 80 S CB 0.731 63.977 63.200 0.075 0.000 1.008 80 S HN 2.671 nan 8.310 nan 0.000 0.478 81 G N 3.209 112.075 108.800 0.110 0.000 2.359 81 G HA2 -0.177 3.785 3.960 0.004 0.000 0.298 81 G HA3 -0.177 3.785 3.960 0.004 0.000 0.298 81 G C -0.164 174.786 174.900 0.083 0.000 1.030 81 G CA 0.152 45.304 45.100 0.088 0.000 1.149 81 G HN 1.121 nan 8.290 nan 0.000 0.512 82 V N 0.799 120.808 119.914 0.158 0.000 2.408 82 V HA 0.596 4.718 4.120 0.004 0.000 0.267 82 V C 1.047 177.146 176.094 0.007 0.000 1.047 82 V CA -0.111 62.232 62.300 0.071 0.000 0.937 82 V CB 0.959 32.909 31.823 0.210 0.000 0.999 82 V HN 1.169 nan 8.190 nan 0.000 0.472 83 A N 5.691 128.422 122.820 -0.148 0.000 2.363 83 A HA 0.725 5.048 4.320 0.004 0.000 0.270 83 A C -0.699 176.670 177.584 -0.359 0.000 1.121 83 A CA -0.128 51.841 52.037 -0.113 0.000 0.800 83 A CB -0.006 18.941 19.000 -0.090 0.000 1.052 83 A HN 0.650 nan 8.150 nan 0.000 0.493 84 F N 2.256 122.115 119.950 -0.152 0.000 2.359 84 F HA 0.473 5.002 4.527 0.004 0.000 0.369 84 F C 1.110 176.854 175.800 -0.094 0.000 1.084 84 F CA -0.244 57.576 58.000 -0.300 0.000 1.096 84 F CB 1.458 40.132 39.000 -0.544 0.000 1.335 84 F HN 0.749 nan 8.300 nan 0.000 0.457 85 G N 0.745 109.592 108.800 0.080 0.000 2.588 85 G HA2 0.260 4.222 3.960 0.004 0.000 0.278 85 G HA3 0.260 4.222 3.960 0.004 0.000 0.278 85 G C -0.105 174.869 174.900 0.123 0.000 1.307 85 G CA -0.543 44.605 45.100 0.079 0.000 1.016 85 G HN 0.493 nan 8.290 nan 0.000 0.503 86 S N -1.769 113.940 115.700 0.015 0.000 2.572 86 S HA 0.296 4.769 4.470 0.004 0.000 0.279 86 S C 1.426 175.977 174.600 -0.083 0.000 1.341 86 S CA 0.395 58.552 58.200 -0.072 0.000 1.043 86 S CB 0.589 63.726 63.200 -0.105 0.000 0.887 86 S HN 0.908 nan 8.310 nan 0.000 0.516 87 T N 0.814 115.247 114.554 -0.200 0.000 3.084 87 T HA 0.490 4.843 4.350 0.004 0.000 0.270 87 T C 1.355 175.892 174.700 -0.272 0.000 1.008 87 T CA 0.473 62.432 62.100 -0.236 0.000 0.900 87 T CB -0.005 68.664 68.868 -0.332 0.000 1.084 87 T HN 1.289 nan 8.240 nan 0.000 0.538 88 G N 1.893 110.523 108.800 -0.284 0.000 3.329 88 G HA2 -0.271 3.691 3.960 0.004 0.000 0.220 88 G HA3 -0.271 3.691 3.960 0.004 0.000 0.220 88 G C 0.370 175.066 174.900 -0.341 0.000 1.358 88 G CA 0.645 45.593 45.100 -0.253 0.000 0.856 88 G HN 1.440 nan 8.290 nan 0.000 0.551 89 T N -3.241 111.081 114.554 -0.387 0.000 2.901 89 T HA 0.553 4.905 4.350 0.004 0.000 0.293 89 T C 0.611 174.948 174.700 -0.605 0.000 1.084 89 T CA 0.156 61.994 62.100 -0.436 0.000 1.008 89 T CB 1.667 70.399 68.868 -0.226 0.000 1.170 89 T HN 0.389 nan 8.240 nan 0.000 0.509 90 W N 0.385 121.395 121.300 -0.484 0.000 2.363 90 W HA 0.140 4.803 4.660 0.004 0.000 0.296 90 W C -1.136 174.841 176.519 -0.904 0.000 1.212 90 W CA 0.718 57.580 57.345 -0.805 0.000 1.260 90 W CB -1.451 27.228 29.460 -1.302 0.000 1.131 90 W HN 0.593 nan 8.180 nan 0.000 0.530 91 P HA 0.012 nan 4.420 nan 0.000 0.242 91 P C 0.259 177.332 177.300 -0.378 0.000 1.197 91 P CA 0.985 63.924 63.100 -0.269 0.000 0.765 91 P CB -0.042 31.681 31.700 0.038 0.000 0.936 92 A N -0.119 122.436 122.820 -0.442 0.000 3.126 92 A HA 0.207 4.530 4.320 0.004 0.000 0.268 92 A C -0.436 176.950 177.584 -0.330 0.000 1.605 92 A CA -0.737 51.129 52.037 -0.286 0.000 1.305 92 A CB -1.385 17.476 19.000 -0.232 0.000 1.160 92 A HN 0.081 nan 8.150 nan 0.000 0.609 93 W N 0.488 121.706 121.300 -0.137 0.000 2.193 93 W HA 0.389 5.052 4.660 0.004 0.000 0.338 93 W C 1.045 177.431 176.519 -0.221 0.000 1.310 93 W CA 0.842 58.079 57.345 -0.180 0.000 1.243 93 W CB 0.589 29.995 29.460 -0.090 0.000 1.165 93 W HN 0.434 nan 8.180 nan 0.000 0.566 94 T N 0.351 114.819 114.554 -0.144 0.000 2.696 94 T HA 0.656 5.008 4.350 0.004 0.000 0.291 94 T C -0.550 174.073 174.700 -0.128 0.000 1.095 94 T CA -0.542 61.463 62.100 -0.159 0.000 1.026 94 T CB 1.132 69.869 68.868 -0.219 0.000 1.390 94 T HN 0.418 nan 8.240 nan 0.000 0.513 95 T N -0.127 114.454 114.554 0.044 0.000 2.916 95 T HA 0.761 5.113 4.350 0.004 0.000 0.292 95 T C -1.158 173.747 174.700 0.341 0.000 1.055 95 T CA -0.858 61.385 62.100 0.238 0.000 1.009 95 T CB 1.866 70.827 68.868 0.155 0.000 1.118 95 T HN 0.648 nan 8.240 nan 0.000 0.497 96 K N 0.964 121.603 120.400 0.398 0.000 2.443 96 K HA 0.529 4.851 4.320 0.004 0.000 0.252 96 K C -1.095 175.551 176.600 0.076 0.000 0.933 96 K CA -0.545 55.847 56.287 0.175 0.000 0.792 96 K CB 2.038 34.538 32.500 0.000 0.000 1.185 96 K HN 0.768 nan 8.250 nan 0.000 0.425 97 T N 2.654 117.203 114.554 -0.008 0.000 2.806 97 T HA 0.334 4.686 4.350 0.004 0.000 0.290 97 T C -0.701 173.922 174.700 -0.128 0.000 0.966 97 T CA -0.509 61.563 62.100 -0.048 0.000 1.060 97 T CB 1.071 69.920 68.868 -0.031 0.000 0.927 97 T HN 0.250 nan 8.240 nan 0.000 0.485 98 V N 4.734 124.532 119.914 -0.194 0.000 2.540 98 V HA 0.437 4.559 4.120 0.004 0.000 0.302 98 V C 0.113 176.081 176.094 -0.211 0.000 1.035 98 V CA -1.185 60.930 62.300 -0.307 0.000 0.873 98 V CB 1.734 33.133 31.823 -0.708 0.000 0.992 98 V HN 0.712 nan 8.190 nan 0.000 0.428 99 R N 3.256 123.668 120.500 -0.147 0.000 2.316 99 R HA 0.434 4.776 4.340 0.004 0.000 0.314 99 R C -0.425 175.841 176.300 -0.058 0.000 1.069 99 R CA -0.084 55.971 56.100 -0.074 0.000 0.959 99 R CB 1.234 31.503 30.300 -0.052 0.000 0.987 99 R HN 0.623 nan 8.270 nan 0.000 0.446 100 V N 0.806 120.718 119.914 -0.004 0.000 2.577 100 V HA 0.425 4.548 4.120 0.004 0.000 0.303 100 V C -0.287 175.864 176.094 0.096 0.000 1.042 100 V CA -0.567 61.752 62.300 0.031 0.000 0.872 100 V CB 2.369 34.203 31.823 0.018 0.000 0.998 100 V HN 0.678 nan 8.190 nan 0.000 0.423 101 T N 8.164 122.767 114.554 0.081 0.000 2.780 101 T HA 0.640 4.993 4.350 0.004 0.000 0.294 101 T C -0.216 174.538 174.700 0.090 0.000 0.949 101 T CA 0.058 62.219 62.100 0.101 0.000 1.074 101 T CB 0.416 69.324 68.868 0.066 0.000 0.910 101 T HN 0.658 nan 8.240 nan 0.000 0.501 102 L N 1.951 123.247 121.223 0.123 0.000 2.354 102 L HA 0.779 5.121 4.340 0.004 0.000 0.264 102 L C 0.291 177.200 176.870 0.066 0.000 1.008 102 L CA -1.441 53.425 54.840 0.044 0.000 0.819 102 L CB 1.788 43.789 42.059 -0.098 0.000 1.339 102 L HN 0.633 nan 8.230 nan 0.000 0.420 103 A N 1.147 123.982 122.820 0.025 0.000 2.286 103 A HA 0.759 5.081 4.320 0.004 0.000 0.286 103 A C 0.202 177.800 177.584 0.024 0.000 1.097 103 A CA -0.206 51.850 52.037 0.033 0.000 0.821 103 A CB 0.815 19.827 19.000 0.019 0.000 1.076 103 A HN 0.800 nan 8.150 nan 0.000 0.490 104 A N 0.371 123.216 122.820 0.042 0.000 2.540 104 A HA 0.522 4.844 4.320 0.004 0.000 0.239 104 A C 1.316 178.908 177.584 0.013 0.000 1.061 104 A CA 1.114 53.174 52.037 0.038 0.000 0.758 104 A CB -0.953 18.074 19.000 0.045 0.000 0.991 104 A HN 2.886 nan 8.150 nan 0.000 0.502 105 G N 0.364 109.167 108.800 0.004 0.000 2.466 105 G HA2 0.031 3.993 3.960 0.004 0.000 0.218 105 G HA3 0.031 3.993 3.960 0.004 0.000 0.218 105 G C -0.156 174.732 174.900 -0.018 0.000 1.237 105 G CA -0.396 44.705 45.100 0.001 0.000 0.954 105 G HN 1.673 nan 8.290 nan 0.000 0.580 106 V N 2.745 122.653 119.914 -0.009 0.000 2.572 106 V HA 0.425 4.548 4.120 0.004 0.000 0.291 106 V C 0.536 176.611 176.094 -0.031 0.000 1.039 106 V CA 0.076 62.365 62.300 -0.017 0.000 1.055 106 V CB 0.877 32.700 31.823 0.001 0.000 0.969 106 V HN 0.683 nan 8.190 nan 0.000 0.482 107 N N 3.776 122.443 118.700 -0.056 0.000 2.357 107 N HA 0.499 5.241 4.740 0.004 0.000 0.284 107 N C -1.228 174.256 175.510 -0.043 0.000 1.236 107 N CA -0.938 52.082 53.050 -0.050 0.000 0.774 107 N CB 2.979 41.420 38.487 -0.077 0.000 1.534 107 N HN 0.523 nan 8.380 nan 0.000 0.478 108 K N 1.403 121.798 120.400 -0.008 0.000 2.323 108 K HA 0.557 4.879 4.320 0.004 0.000 0.259 108 K C -0.752 175.885 176.600 0.062 0.000 0.947 108 K CA -0.403 55.898 56.287 0.023 0.000 0.819 108 K CB 1.868 34.382 32.500 0.023 0.000 1.109 108 K HN 0.406 nan 8.250 nan 0.000 0.429 109 I N 3.016 123.662 120.570 0.126 0.000 2.362 109 I HA 0.277 4.449 4.170 0.004 0.000 0.289 109 I C -0.290 176.014 176.117 0.311 0.000 0.994 109 I CA -0.705 60.718 61.300 0.206 0.000 1.158 109 I CB 1.463 39.579 38.000 0.194 0.000 1.315 109 I HN 0.390 nan 8.210 nan 0.000 0.451 110 K N 5.670 126.200 120.400 0.217 0.000 2.244 110 K HA 0.777 5.100 4.320 0.004 0.000 0.260 110 K C -1.090 175.544 176.600 0.056 0.000 0.951 110 K CA -0.529 55.842 56.287 0.140 0.000 0.826 110 K CB 1.802 34.331 32.500 0.048 0.000 1.108 110 K HN 0.725 nan 8.250 nan 0.000 0.433 111 A N 4.147 126.966 122.820 -0.001 0.000 2.267 111 A HA 0.487 4.809 4.320 0.004 0.000 0.315 111 A C -1.084 176.449 177.584 -0.085 0.000 1.297 111 A CA -0.671 51.147 52.037 -0.365 0.000 0.865 111 A CB 0.992 19.695 19.000 -0.495 0.000 1.165 111 A HN 0.435 nan 8.150 nan 0.000 0.513 112 V N 2.270 122.119 119.914 -0.107 0.000 2.459 112 V HA 0.625 4.748 4.120 0.004 0.000 0.295 112 V C 0.739 176.843 176.094 0.017 0.000 1.029 112 V CA -0.524 61.789 62.300 0.022 0.000 0.874 112 V CB 1.552 33.374 31.823 -0.001 0.000 0.985 112 V HN 1.109 nan 8.190 nan 0.000 0.438 113 A N 2.970 125.845 122.820 0.091 0.000 2.450 113 A HA 0.479 4.801 4.320 0.004 0.000 0.255 113 A C 1.145 178.745 177.584 0.028 0.000 1.096 113 A CA 0.460 52.507 52.037 0.017 0.000 0.778 113 A CB 0.297 19.323 19.000 0.042 0.000 1.031 113 A HN 1.096 nan 8.150 nan 0.000 0.494 114 T N -0.993 113.572 114.554 0.019 0.000 3.040 114 T HA 0.238 4.590 4.350 0.004 0.000 0.250 114 T C 0.683 175.399 174.700 0.027 0.000 1.058 114 T CA 0.702 62.818 62.100 0.027 0.000 0.988 114 T CB -0.512 68.375 68.868 0.033 0.000 0.993 114 T HN 0.987 nan 8.240 nan 0.000 0.519 115 T N -1.937 112.633 114.554 0.026 0.000 2.930 115 T HA 0.769 5.121 4.350 0.004 0.000 0.290 115 T C 1.476 176.195 174.700 0.031 0.000 1.052 115 T CA -0.324 61.793 62.100 0.027 0.000 1.017 115 T CB 1.575 70.460 68.868 0.028 0.000 1.137 115 T HN 0.027 nan 8.240 nan 0.000 0.511 116 A N 1.151 123.990 122.820 0.031 0.000 2.131 116 A HA -0.074 4.248 4.320 0.004 0.000 0.220 116 A C 1.914 179.523 177.584 0.041 0.000 1.158 116 A CA 1.101 53.158 52.037 0.033 0.000 0.665 116 A CB -0.961 18.056 19.000 0.028 0.000 0.795 116 A HN 0.803 nan 8.150 nan 0.000 0.460 117 N N -0.190 118.537 118.700 0.044 0.000 2.515 117 N HA 0.162 4.905 4.740 0.004 0.000 0.185 117 N C 1.179 176.726 175.510 0.063 0.000 1.109 117 N CA 1.005 54.090 53.050 0.058 0.000 0.903 117 N CB -0.144 38.380 38.487 0.062 0.000 0.969 117 N HN 0.657 nan 8.380 nan 0.000 0.450 118 G N -0.460 108.371 108.800 0.053 0.000 2.645 118 G HA2 -0.173 3.789 3.960 0.004 0.000 0.239 118 G HA3 -0.173 3.789 3.960 0.004 0.000 0.239 118 G C 0.152 175.022 174.900 -0.049 0.000 1.331 118 G CA -0.385 44.754 45.100 0.065 0.000 0.890 118 G HN 0.491 nan 8.290 nan 0.000 0.572 119 G N 0.145 108.804 108.800 -0.234 0.000 2.535 119 G HA2 0.800 4.762 3.960 0.004 0.000 0.303 119 G HA3 0.800 4.762 3.960 0.004 0.000 0.303 119 G C -1.961 172.729 174.900 -0.349 0.000 1.237 119 G CA -0.235 44.460 45.100 -0.675 0.000 0.986 119 G HN 0.752 nan 8.290 nan 0.000 0.494 120 P HA 0.085 nan 4.420 nan 0.000 0.273 120 P C -0.531 176.846 177.300 0.128 0.000 1.250 120 P CA -0.685 62.423 63.100 0.013 0.000 0.793 120 P CB 0.652 32.359 31.700 0.011 0.000 1.011 121 N N -0.312 118.605 118.700 0.362 0.000 2.483 121 N HA 0.158 4.901 4.740 0.004 0.000 0.264 121 N C -0.595 175.250 175.510 0.558 0.000 1.197 121 N CA 0.127 53.438 53.050 0.435 0.000 0.927 121 N CB -0.084 38.572 38.487 0.283 0.000 1.065 121 N HN 0.107 nan 8.380 nan 0.000 0.461 122 V N 1.948 122.247 119.914 0.643 0.000 2.487 122 V HA 0.107 4.229 4.120 0.004 0.000 0.298 122 V C 0.979 177.428 176.094 0.590 0.000 1.028 122 V CA -0.665 62.012 62.300 0.628 0.000 0.860 122 V CB 1.770 33.956 31.823 0.604 0.000 0.991 122 V HN 0.609 nan 8.190 nan 0.000 0.427 123 D N 3.600 124.248 120.400 0.413 0.000 2.162 123 D HA 0.071 4.714 4.640 0.004 0.000 0.205 123 D C 0.608 177.052 176.300 0.241 0.000 0.964 123 D CA 1.268 55.338 54.000 0.118 0.000 0.847 123 D CB 0.477 41.039 40.800 -0.397 0.000 0.988 123 D HN 0.748 nan 8.370 nan 0.000 0.480 124 K N -1.031 119.546 120.400 0.295 0.000 2.772 124 K HA 0.278 4.600 4.320 0.004 0.000 0.292 124 K C -1.257 175.415 176.600 0.120 0.000 1.049 124 K CA -0.949 55.520 56.287 0.303 0.000 0.846 124 K CB 0.460 33.065 32.500 0.175 0.000 1.514 124 K HN 0.060 nan 8.250 nan 0.000 0.373 125 I N -1.438 119.049 120.570 -0.138 0.000 2.693 125 I HA 0.650 4.822 4.170 0.004 0.000 0.303 125 I C -1.156 174.941 176.117 -0.035 0.000 1.025 125 I CA -0.628 60.515 61.300 -0.261 0.000 1.086 125 I CB 2.522 40.085 38.000 -0.729 0.000 1.268 125 I HN 0.595 nan 8.210 nan 0.000 0.440 126 T N 6.510 121.070 114.554 0.011 0.000 2.881 126 T HA 0.766 5.119 4.350 0.004 0.000 0.290 126 T C -0.483 174.271 174.700 0.090 0.000 1.000 126 T CA -0.555 61.591 62.100 0.077 0.000 0.978 126 T CB 1.654 70.548 68.868 0.044 0.000 0.997 126 T HN 0.754 nan 8.240 nan 0.000 0.443 127 L N 0.000 121.318 121.223 0.158 0.000 2.949 127 L HA 0.000 4.342 4.340 0.004 0.000 0.249 127 L CA 0.000 54.939 54.840 0.165 0.000 0.813 127 L CB 0.000 42.126 42.059 0.112 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502