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 2gex_1_B DATA FIRST_RESID 2 DATA SEQUENCE STTANKERCL EXVAAWNRWD VSGVVAHWAP DVVHYDDEDK PVSAEEVVRR DATA SEQUENCE XNSAVEAFPD LRLDVRSIVG EGDRVXLRIT CSATHQGVFX GIAPTGRKVR DATA SEQUENCE WTYLEELRFS EAGKVVEHWD VFNFSPLFRD LGV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.564 174.600 -0.061 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 T N 1.987 116.516 114.554 -0.041 0.000 2.652 3 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 3 T C 1.737 176.393 174.700 -0.075 0.000 1.039 3 T CA 2.545 64.617 62.100 -0.047 0.000 1.153 3 T CB -0.638 68.218 68.868 -0.020 0.000 0.863 3 T HN 0.582 nan 8.240 nan 0.000 0.428 4 T N 1.938 116.456 114.554 -0.059 0.000 2.665 4 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 4 T C 2.234 176.880 174.700 -0.090 0.000 1.035 4 T CA 1.403 63.466 62.100 -0.061 0.000 1.151 4 T CB -0.613 68.230 68.868 -0.043 0.000 0.862 4 T HN 0.444 nan 8.240 nan 0.000 0.438 5 A N 2.298 125.057 122.820 -0.103 0.000 1.898 5 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 5 A C 2.270 179.706 177.584 -0.246 0.000 1.181 5 A CA 1.447 53.406 52.037 -0.130 0.000 0.620 5 A CB -0.597 18.344 19.000 -0.098 0.000 0.819 5 A HN 0.401 nan 8.150 nan 0.000 0.442 6 N N 0.377 118.857 118.700 -0.366 0.000 2.069 6 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 6 N C 1.597 176.805 175.510 -0.503 0.000 1.031 6 N CA 1.568 54.150 53.050 -0.780 0.000 0.852 6 N CB -0.384 37.644 38.487 -0.765 0.000 1.018 6 N HN 0.545 nan 8.380 nan 0.000 0.423 7 K N 0.615 120.875 120.400 -0.233 0.000 2.063 7 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 7 K C 1.832 178.372 176.600 -0.099 0.000 1.048 7 K CA 1.095 57.315 56.287 -0.110 0.000 0.928 7 K CB -0.089 32.372 32.500 -0.065 0.000 0.713 7 K HN 0.092 nan 8.250 nan 0.000 0.442 8 E N 1.011 121.144 120.200 -0.112 0.000 2.150 8 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 8 E C 1.861 178.417 176.600 -0.073 0.000 0.985 8 E CA 1.092 57.447 56.400 -0.075 0.000 0.814 8 E CB 0.141 29.806 29.700 -0.059 0.000 0.752 8 E HN 0.117 nan 8.360 nan 0.000 0.466 9 R N -0.274 120.151 120.500 -0.125 0.000 2.092 9 R HA -0.061 4.278 4.340 -0.000 0.000 0.231 9 R C 2.508 178.743 176.300 -0.108 0.000 1.119 9 R CA 1.222 57.273 56.100 -0.082 0.000 0.970 9 R CB -1.241 29.026 30.300 -0.056 0.000 0.864 9 R HN 0.311 nan 8.270 nan 0.000 0.440 10 C N 1.133 120.421 119.300 -0.020 0.000 2.425 10 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 10 C C 2.854 177.839 174.990 -0.009 0.000 1.280 10 C CA 0.462 59.511 59.018 0.052 0.000 1.744 10 C CB -1.014 26.791 27.740 0.109 0.000 1.989 10 C HN 0.389 nan 8.230 nan 0.000 0.491 11 L N 0.182 121.388 121.223 -0.030 0.000 2.141 11 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 11 L C 1.458 178.308 176.870 -0.033 0.000 1.094 11 L CA 1.058 55.882 54.840 -0.028 0.000 0.763 11 L CB -0.758 41.283 42.059 -0.029 0.000 0.908 11 L HN 0.521 nan 8.230 nan 0.000 0.437 15 A N 0.632 123.471 122.820 0.032 0.000 1.940 15 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 15 A C 2.201 179.771 177.584 -0.024 0.000 1.176 15 A CA 2.880 54.908 52.037 -0.014 0.000 0.631 15 A CB -0.575 18.409 19.000 -0.027 0.000 0.814 15 A HN 0.988 nan 8.150 nan 0.000 0.446 16 A N -1.545 121.278 122.820 0.004 0.000 1.898 16 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 16 A C 1.965 179.523 177.584 -0.043 0.000 1.181 16 A CA 1.305 53.316 52.037 -0.043 0.000 0.620 16 A CB -0.904 18.059 19.000 -0.062 0.000 0.819 16 A HN 0.733 nan 8.150 nan 0.000 0.442 17 W N 0.578 121.839 121.300 -0.065 0.000 2.338 17 W HA -0.168 4.491 4.660 -0.000 0.000 0.304 17 W C 1.928 178.384 176.519 -0.106 0.000 1.212 17 W CA 1.421 58.748 57.345 -0.030 0.000 1.264 17 W CB -0.164 29.298 29.460 0.002 0.000 1.142 17 W HN 0.323 nan 8.180 nan 0.000 0.512 18 N N -0.264 118.461 118.700 0.042 0.000 2.512 18 N HA -0.046 4.693 4.740 -0.000 0.000 0.183 18 N C 1.257 176.325 175.510 -0.735 0.000 1.073 18 N CA 0.857 53.739 53.050 -0.279 0.000 0.911 18 N CB -0.314 38.062 38.487 -0.186 0.000 0.964 18 N HN 0.258 nan 8.380 nan 0.000 0.447 19 R N -0.488 119.726 120.500 -0.475 0.000 2.317 19 R HA 0.027 4.366 4.340 -0.000 0.000 0.208 19 R C -0.209 175.920 176.300 -0.285 0.000 0.914 19 R CA -0.189 55.622 56.100 -0.482 0.000 1.060 19 R CB 0.114 30.290 30.300 -0.206 0.000 1.015 19 R HN 0.211 nan 8.270 nan 0.000 0.498 20 W N 0.360 121.700 121.300 0.066 0.000 4.435 20 W HA -0.229 4.431 4.660 -0.000 0.000 0.351 20 W C -0.478 176.025 176.519 -0.027 0.000 1.319 20 W CA 0.369 57.747 57.345 0.056 0.000 0.791 20 W CB -2.379 27.128 29.460 0.078 0.000 2.419 20 W HN 0.160 nan 8.180 nan 0.000 1.406 21 D N 0.254 120.667 120.400 0.021 0.000 2.479 21 D HA 0.441 5.080 4.640 -0.000 0.000 0.247 21 D C 0.898 177.075 176.300 -0.206 0.000 1.119 21 D CA -0.241 53.721 54.000 -0.064 0.000 0.922 21 D CB 0.827 41.588 40.800 -0.064 0.000 1.014 21 D HN -0.170 nan 8.370 nan 0.000 0.510 22 V N 2.456 122.222 119.914 -0.246 0.000 2.392 22 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 22 V C 2.401 178.272 176.094 -0.370 0.000 1.059 22 V CA 2.283 64.344 62.300 -0.398 0.000 1.051 22 V CB -0.563 31.072 31.823 -0.314 0.000 0.658 22 V HN 0.658 nan 8.190 nan 0.000 0.455 23 S N 0.533 116.080 115.700 -0.255 0.000 2.453 23 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 23 S C 2.063 176.519 174.600 -0.241 0.000 1.005 23 S CA 1.067 59.116 58.200 -0.251 0.000 0.949 23 S CB -0.623 62.477 63.200 -0.165 0.000 0.774 23 S HN 0.543 nan 8.310 nan 0.000 0.510 24 G N 1.446 110.129 108.800 -0.195 0.000 2.432 24 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.219 24 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.219 24 G C 1.335 176.170 174.900 -0.108 0.000 1.135 24 G CA 1.017 46.037 45.100 -0.133 0.000 0.767 24 G HN 0.492 nan 8.290 nan 0.000 0.550 25 V N 0.363 120.123 119.914 -0.257 0.000 2.302 25 V HA -0.102 4.018 4.120 -0.000 0.000 0.243 25 V C 2.941 178.746 176.094 -0.483 0.000 1.036 25 V CA 1.150 63.282 62.300 -0.280 0.000 1.020 25 V CB -0.385 31.149 31.823 -0.482 0.000 0.657 25 V HN 0.212 nan 8.190 nan 0.000 0.453 26 V N 0.814 120.244 119.914 -0.808 0.000 2.469 26 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 26 V C 2.752 178.441 176.094 -0.675 0.000 1.064 26 V CA 1.878 63.376 62.300 -1.336 0.000 1.066 26 V CB -1.240 29.973 31.823 -1.017 0.000 0.667 26 V HN 0.559 nan 8.190 nan 0.000 0.461 27 A N -0.743 121.861 122.820 -0.360 0.000 2.032 27 A HA -0.290 4.029 4.320 -0.000 0.000 0.221 27 A C 1.898 179.373 177.584 -0.181 0.000 1.165 27 A CA 2.180 54.082 52.037 -0.225 0.000 0.645 27 A CB -0.793 18.073 19.000 -0.225 0.000 0.807 27 A HN 0.727 nan 8.150 nan 0.000 0.453 28 H N -2.826 116.189 119.070 -0.091 0.000 2.551 28 H HA 0.031 4.587 4.556 -0.000 0.000 0.266 28 H C -0.095 175.378 175.328 0.242 0.000 0.977 28 H CA 0.279 56.379 56.048 0.086 0.000 1.163 28 H CB 0.071 29.913 29.762 0.133 0.000 1.381 28 H HN 0.581 nan 8.280 nan 0.000 0.581 29 W N 1.256 122.606 121.300 0.083 0.000 2.202 29 W HA 0.483 5.143 4.660 -0.000 0.000 0.332 29 W C 0.564 177.082 176.519 -0.000 0.000 1.263 29 W CA -1.521 55.837 57.345 0.021 0.000 1.223 29 W CB 0.015 29.493 29.460 0.029 0.000 1.128 29 W HN -0.006 nan 8.180 nan 0.000 0.573 30 A N 4.768 127.692 122.820 0.173 0.000 2.351 30 A HA 0.351 4.670 4.320 -0.000 0.000 0.257 30 A C -1.200 176.432 177.584 0.081 0.000 1.087 30 A CA -0.991 51.099 52.037 0.088 0.000 0.798 30 A CB -0.054 18.959 19.000 0.022 0.000 1.033 30 A HN 0.463 nan 8.150 nan 0.000 0.488 31 P HA -0.185 nan 4.420 nan 0.000 0.218 31 P C 0.184 177.494 177.300 0.017 0.000 1.152 31 P CA 2.029 65.158 63.100 0.049 0.000 0.857 31 P CB 0.024 31.742 31.700 0.030 0.000 0.787 32 D N -1.920 118.465 120.400 -0.024 0.000 2.643 32 D HA 0.063 4.702 4.640 -0.000 0.000 0.244 32 D C -0.068 176.135 176.300 -0.162 0.000 1.257 32 D CA -0.601 53.357 54.000 -0.070 0.000 0.831 32 D CB -1.071 39.697 40.800 -0.054 0.000 1.043 32 D HN -0.035 nan 8.370 nan 0.000 0.488 33 V N -1.290 118.492 119.914 -0.220 0.000 2.872 33 V HA 0.084 4.204 4.120 -0.000 0.000 0.302 33 V C 0.477 176.205 176.094 -0.609 0.000 1.166 33 V CA -0.615 61.404 62.300 -0.468 0.000 1.298 33 V CB 0.371 31.773 31.823 -0.702 0.000 0.894 33 V HN 0.058 nan 8.190 nan 0.000 0.509 34 V N 5.207 124.672 119.914 -0.749 0.000 2.417 34 V HA 0.446 4.565 4.120 -0.000 0.000 0.291 34 V C -0.144 175.234 176.094 -1.193 0.000 1.024 34 V CA -0.463 61.320 62.300 -0.862 0.000 0.861 34 V CB 1.286 32.649 31.823 -0.766 0.000 0.985 34 V HN 0.980 nan 8.190 nan 0.000 0.436 35 H N 4.321 122.900 119.070 -0.818 0.000 2.504 35 H HA 0.472 5.028 4.556 -0.000 0.000 0.322 35 H C -1.362 173.519 175.328 -0.744 0.000 1.055 35 H CA -0.282 55.321 56.048 -0.740 0.000 1.231 35 H CB 1.314 30.728 29.762 -0.580 0.000 1.417 35 H HN 0.549 nan 8.280 nan 0.000 0.472 36 Y N 1.775 121.887 120.300 -0.313 0.000 2.387 36 Y HA 0.096 4.646 4.550 -0.000 0.000 0.336 36 Y C 0.880 176.707 175.900 -0.121 0.000 1.067 36 Y CA -0.899 57.086 58.100 -0.191 0.000 1.114 36 Y CB 1.025 39.371 38.460 -0.190 0.000 1.208 36 Y HN 0.638 nan 8.280 nan 0.000 0.458 37 D N 0.008 120.489 120.400 0.136 0.000 2.469 37 D HA -0.022 4.618 4.640 -0.000 0.000 0.278 37 D C 0.798 177.202 176.300 0.173 0.000 1.231 37 D CA -0.187 53.898 54.000 0.141 0.000 1.075 37 D CB 0.140 41.066 40.800 0.211 0.000 1.121 37 D HN 0.671 nan 8.370 nan 0.000 0.571 38 D N -0.805 119.687 120.400 0.153 0.000 2.178 38 D HA -0.214 4.425 4.640 -0.000 0.000 0.201 38 D C 0.593 176.959 176.300 0.110 0.000 0.980 38 D CA 0.932 55.007 54.000 0.126 0.000 0.842 38 D CB -0.257 40.602 40.800 0.097 0.000 0.948 38 D HN 0.625 nan 8.370 nan 0.000 0.472 39 E N 0.373 120.638 120.200 0.108 0.000 2.403 39 E HA 0.013 4.363 4.350 -0.000 0.000 0.188 39 E C -0.384 176.273 176.600 0.094 0.000 1.056 39 E CA -0.109 56.342 56.400 0.085 0.000 0.892 39 E CB 0.082 29.825 29.700 0.072 0.000 1.049 39 E HN 0.077 nan 8.360 nan 0.000 0.465 40 D N 1.146 121.625 120.400 0.132 0.000 3.059 40 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 40 D C -0.499 175.944 176.300 0.237 0.000 1.169 40 D CA 0.977 55.049 54.000 0.120 0.000 0.902 40 D CB -0.529 40.262 40.800 -0.016 0.000 1.116 40 D HN 0.109 nan 8.370 nan 0.000 0.417 41 K N 1.006 121.531 120.400 0.210 0.000 2.276 41 K HA 0.264 4.584 4.320 -0.000 0.000 0.285 41 K C -2.202 174.497 176.600 0.165 0.000 1.062 41 K CA -1.409 54.981 56.287 0.172 0.000 0.918 41 K CB 0.909 33.477 32.500 0.113 0.000 1.055 41 K HN 0.110 nan 8.250 nan 0.000 0.477 42 P HA 0.015 nan 4.420 nan 0.000 0.267 42 P C -0.305 176.973 177.300 -0.038 0.000 1.200 42 P CA -0.144 62.913 63.100 -0.071 0.000 0.772 42 P CB 0.653 32.296 31.700 -0.094 0.000 0.855 43 V N 1.858 121.720 119.914 -0.087 0.000 2.864 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.314 43 V C 0.608 176.672 176.094 -0.051 0.000 1.073 43 V CA -0.689 61.592 62.300 -0.031 0.000 0.956 43 V CB 1.919 33.710 31.823 -0.053 0.000 1.023 43 V HN 0.704 nan 8.190 nan 0.000 0.435 44 S N 2.586 118.278 115.700 -0.013 0.000 2.548 44 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 44 S C 1.368 175.931 174.600 -0.062 0.000 1.315 44 S CA 0.121 58.315 58.200 -0.009 0.000 1.050 44 S CB 1.427 64.639 63.200 0.020 0.000 0.918 44 S HN 1.332 nan 8.310 nan 0.000 0.497 45 A N 2.929 125.727 122.820 -0.037 0.000 1.971 45 A HA -0.232 4.087 4.320 -0.000 0.000 0.222 45 A C 1.940 179.562 177.584 0.064 0.000 1.182 45 A CA 2.313 54.334 52.037 -0.026 0.000 0.649 45 A CB -1.186 17.935 19.000 0.203 0.000 0.818 45 A HN 0.959 nan 8.150 nan 0.000 0.458 46 E N -0.591 119.649 120.200 0.068 0.000 2.077 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 46 E C 1.992 178.648 176.600 0.093 0.000 0.989 46 E CA 1.278 57.725 56.400 0.079 0.000 0.800 46 E CB -0.239 29.497 29.700 0.060 0.000 0.746 46 E HN 0.818 nan 8.360 nan 0.000 0.452 47 E N 0.449 120.706 120.200 0.095 0.000 2.110 47 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 47 E C 1.918 178.677 176.600 0.266 0.000 0.988 47 E CA 1.045 57.544 56.400 0.164 0.000 0.804 47 E CB 0.179 29.995 29.700 0.194 0.000 0.745 47 E HN 0.089 nan 8.360 nan 0.000 0.458 48 V N 0.275 120.282 119.914 0.155 0.000 2.307 48 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 48 V C 2.335 178.605 176.094 0.293 0.000 1.045 48 V CA 1.331 63.739 62.300 0.181 0.000 1.024 48 V CB -0.266 31.453 31.823 -0.174 0.000 0.651 48 V HN 0.191 nan 8.190 nan 0.000 0.449 49 V N -0.431 119.609 119.914 0.211 0.000 2.358 49 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 49 V C 2.581 178.766 176.094 0.151 0.000 1.047 49 V CA 1.902 64.290 62.300 0.146 0.000 1.035 49 V CB -0.745 31.128 31.823 0.083 0.000 0.658 49 V HN 0.423 nan 8.190 nan 0.000 0.452 50 R N -0.379 120.216 120.500 0.159 0.000 2.096 50 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 50 R C 1.702 178.131 176.300 0.215 0.000 1.139 50 R CA 1.308 57.496 56.100 0.147 0.000 0.952 50 R CB -0.144 30.223 30.300 0.112 0.000 0.854 50 R HN 0.341 nan 8.270 nan 0.000 0.436 54 S N 1.573 117.450 115.700 0.295 0.000 2.356 54 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 54 S C 2.053 176.945 174.600 0.487 0.000 1.032 54 S CA 1.511 59.917 58.200 0.344 0.000 1.005 54 S CB -0.253 63.143 63.200 0.327 0.000 0.867 54 S HN 0.521 nan 8.310 nan 0.000 0.449 55 A N 1.334 124.540 122.820 0.645 0.000 1.883 55 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 55 A C 2.374 180.265 177.584 0.512 0.000 1.186 55 A CA 1.676 54.079 52.037 0.610 0.000 0.624 55 A CB -1.081 18.387 19.000 0.781 0.000 0.822 55 A HN 0.332 nan 8.150 nan 0.000 0.444 56 V N -0.062 120.120 119.914 0.447 0.000 2.407 56 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 56 V C 2.529 178.717 176.094 0.156 0.000 1.055 56 V CA 2.426 64.922 62.300 0.326 0.000 1.049 56 V CB -0.610 31.372 31.823 0.264 0.000 0.662 56 V HN 0.777 nan 8.190 nan 0.000 0.455 57 E N -0.030 120.254 120.200 0.140 0.000 2.047 57 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 57 E C 2.232 178.828 176.600 -0.007 0.000 0.987 57 E CA 1.245 57.679 56.400 0.057 0.000 0.799 57 E CB -0.229 29.515 29.700 0.074 0.000 0.752 57 E HN 0.556 nan 8.360 nan 0.000 0.449 58 A N 0.073 122.866 122.820 -0.044 0.000 1.968 58 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 58 A C 0.577 177.838 177.584 -0.538 0.000 1.169 58 A CA 0.719 52.560 52.037 -0.327 0.000 0.638 58 A CB -0.093 18.596 19.000 -0.519 0.000 0.812 58 A HN 0.257 nan 8.150 nan 0.000 0.446 59 F N -0.344 119.642 119.950 0.060 0.000 2.449 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 59 F C -1.785 173.999 175.800 -0.027 0.000 1.245 59 F CA -2.375 55.660 58.000 0.058 0.000 1.193 59 F CB 1.191 40.260 39.000 0.115 0.000 1.425 59 F HN 0.075 nan 8.300 nan 0.000 0.544 60 P HA -0.113 nan 4.420 nan 0.000 0.226 60 P C 0.388 177.300 177.300 -0.646 0.000 1.153 60 P CA 1.176 64.076 63.100 -0.333 0.000 0.777 60 P CB 0.176 31.711 31.700 -0.275 0.000 0.794 61 D N -0.778 119.489 120.400 -0.223 0.000 2.525 61 D HA 0.078 4.717 4.640 -0.000 0.000 0.229 61 D C 0.489 176.961 176.300 0.286 0.000 1.202 61 D CA -0.926 53.053 54.000 -0.035 0.000 0.828 61 D CB -0.940 39.890 40.800 0.051 0.000 1.008 61 D HN 0.050 nan 8.370 nan 0.000 0.493 62 L N 0.863 122.299 121.223 0.354 0.000 2.525 62 L HA 0.232 4.572 4.340 -0.000 0.000 0.278 62 L C -0.100 177.042 176.870 0.453 0.000 1.218 62 L CA 0.501 55.582 54.840 0.401 0.000 0.878 62 L CB 0.373 42.703 42.059 0.452 0.000 1.127 62 L HN 0.143 nan 8.230 nan 0.000 0.492 63 R N 5.709 126.306 120.500 0.163 0.000 2.502 63 R HA 0.544 4.884 4.340 -0.000 0.000 0.298 63 R C -1.770 174.483 176.300 -0.077 0.000 1.018 63 R CA -0.666 55.475 56.100 0.068 0.000 0.899 63 R CB 0.849 31.178 30.300 0.048 0.000 1.181 63 R HN 0.805 nan 8.270 nan 0.000 0.444 64 L N 3.073 124.246 121.223 -0.084 0.000 2.289 64 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 64 L C -0.482 176.302 176.870 -0.143 0.000 1.049 64 L CA -0.838 53.901 54.840 -0.168 0.000 0.804 64 L CB 1.486 43.436 42.059 -0.183 0.000 1.195 64 L HN 0.592 nan 8.230 nan 0.000 0.428 65 D N 2.249 122.541 120.400 -0.179 0.000 2.481 65 D HA 0.303 4.942 4.640 -0.000 0.000 0.246 65 D C -0.775 175.429 176.300 -0.159 0.000 1.109 65 D CA -0.398 53.517 54.000 -0.142 0.000 0.845 65 D CB 2.090 42.813 40.800 -0.129 0.000 1.160 65 D HN 0.113 nan 8.370 nan 0.000 0.534 66 V N 6.279 126.118 119.914 -0.124 0.000 2.439 66 V HA 0.163 4.283 4.120 -0.000 0.000 0.271 66 V C 1.555 177.590 176.094 -0.099 0.000 1.040 66 V CA -0.160 62.070 62.300 -0.117 0.000 1.002 66 V CB 0.860 32.634 31.823 -0.082 0.000 1.000 66 V HN 0.487 nan 8.190 nan 0.000 0.477 67 R N 2.775 123.210 120.500 -0.108 0.000 2.156 67 R HA 0.197 4.537 4.340 -0.000 0.000 0.207 67 R C 0.620 176.882 176.300 -0.063 0.000 1.040 67 R CA 0.746 56.795 56.100 -0.084 0.000 1.013 67 R CB 0.075 30.320 30.300 -0.092 0.000 0.931 67 R HN 0.806 nan 8.270 nan 0.000 0.465 68 S N -0.847 114.816 115.700 -0.062 0.000 2.615 68 S HA 0.577 5.047 4.470 -0.000 0.000 0.268 68 S C -0.944 173.634 174.600 -0.036 0.000 1.146 68 S CA -0.960 57.215 58.200 -0.043 0.000 0.818 68 S CB 1.659 64.838 63.200 -0.034 0.000 1.111 68 S HN 0.128 nan 8.310 nan 0.000 0.465 69 I N 1.059 121.616 120.570 -0.022 0.000 2.692 69 I HA 0.738 4.908 4.170 -0.000 0.000 0.293 69 I C -1.790 174.326 176.117 -0.002 0.000 1.200 69 I CA -0.959 60.337 61.300 -0.008 0.000 1.036 69 I CB 1.879 39.873 38.000 -0.010 0.000 1.258 69 I HN 0.940 nan 8.210 nan 0.000 0.421 70 V N 3.255 123.176 119.914 0.012 0.000 2.709 70 V HA 1.006 5.125 4.120 -0.000 0.000 0.308 70 V C -0.289 175.822 176.094 0.027 0.000 1.062 70 V CA -0.263 62.044 62.300 0.012 0.000 0.901 70 V CB 1.258 33.086 31.823 0.008 0.000 1.003 70 V HN 0.873 nan 8.190 nan 0.000 0.425 71 G N 1.951 110.763 108.800 0.019 0.000 2.495 71 G HA2 0.716 4.676 3.960 -0.000 0.000 0.318 71 G HA3 0.716 4.676 3.960 -0.000 0.000 0.318 71 G C -1.322 173.593 174.900 0.024 0.000 1.257 71 G CA -0.538 44.580 45.100 0.029 0.000 0.962 71 G HN 1.016 nan 8.290 nan 0.000 0.483 72 E N 1.246 121.468 120.200 0.038 0.000 2.311 72 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 72 E C 0.809 177.435 176.600 0.043 0.000 0.905 72 E CA 0.092 56.510 56.400 0.029 0.000 0.778 72 E CB 1.433 31.144 29.700 0.018 0.000 1.240 72 E HN 1.172 nan 8.360 nan 0.000 0.410 73 G N 4.884 113.705 108.800 0.035 0.000 2.634 73 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.318 73 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.318 73 G C 0.480 175.423 174.900 0.071 0.000 1.207 73 G CA 1.061 46.189 45.100 0.046 0.000 0.987 73 G HN 0.755 nan 8.290 nan 0.000 0.547 74 D N 0.698 121.161 120.400 0.104 0.000 2.369 74 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 74 D C 1.179 177.629 176.300 0.250 0.000 1.077 74 D CA 0.116 54.216 54.000 0.167 0.000 0.842 74 D CB 0.122 41.018 40.800 0.161 0.000 0.947 74 D HN 0.599 nan 8.370 nan 0.000 0.509 75 R N 0.164 120.778 120.500 0.190 0.000 2.540 75 R HA 0.703 5.043 4.340 -0.000 0.000 0.287 75 R C -0.729 175.696 176.300 0.208 0.000 0.980 75 R CA -0.777 55.450 56.100 0.212 0.000 0.966 75 R CB 2.256 32.626 30.300 0.116 0.000 1.106 75 R HN -0.088 nan 8.270 nan 0.000 0.480 79 R N 2.446 122.897 120.500 -0.082 0.000 2.198 79 R HA 0.822 5.162 4.340 -0.000 0.000 0.339 79 R C -1.292 174.875 176.300 -0.222 0.000 1.020 79 R CA -0.222 55.799 56.100 -0.132 0.000 0.864 79 R CB 0.447 30.696 30.300 -0.086 0.000 1.105 79 R HN 0.696 nan 8.270 nan 0.000 0.463 80 I N 3.149 123.474 120.570 -0.408 0.000 2.474 80 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 80 I C -0.211 175.583 176.117 -0.538 0.000 1.005 80 I CA -0.820 60.164 61.300 -0.527 0.000 1.113 80 I CB 2.457 39.990 38.000 -0.778 0.000 1.289 80 I HN 0.519 nan 8.210 nan 0.000 0.436 81 T N 4.641 118.967 114.554 -0.380 0.000 2.771 81 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 81 T C -0.591 173.856 174.700 -0.423 0.000 0.982 81 T CA -0.250 61.642 62.100 -0.345 0.000 0.978 81 T CB 0.716 69.449 68.868 -0.226 0.000 0.930 81 T HN 0.519 nan 8.240 nan 0.000 0.447 82 C N 3.463 122.379 119.300 -0.640 0.000 2.376 82 C HA 0.881 5.340 4.460 -0.000 0.000 0.335 82 C C 0.451 174.975 174.990 -0.777 0.000 1.229 82 C CA -0.763 57.745 59.018 -0.850 0.000 1.867 82 C CB 0.514 27.286 27.740 -1.612 0.000 2.319 82 C HN 1.003 nan 8.230 nan 0.000 0.515 83 S N 1.474 116.877 115.700 -0.496 0.000 2.546 83 S HA 0.955 5.425 4.470 -0.000 0.000 0.274 83 S C -0.897 173.621 174.600 -0.136 0.000 1.121 83 S CA -0.292 57.740 58.200 -0.280 0.000 0.887 83 S CB 1.863 64.978 63.200 -0.141 0.000 1.094 83 S HN 1.646 nan 8.310 nan 0.000 0.474 84 A N 1.247 124.064 122.820 -0.004 0.000 2.540 84 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 84 A C -0.438 177.272 177.584 0.210 0.000 1.083 84 A CA -0.395 51.723 52.037 0.135 0.000 0.650 84 A CB 0.732 19.852 19.000 0.200 0.000 1.292 84 A HN 1.815 nan 8.150 nan 0.000 0.435 85 T N -1.820 112.888 114.554 0.256 0.000 2.824 85 T HA 0.575 4.924 4.350 -0.000 0.000 0.280 85 T C -0.226 174.719 174.700 0.408 0.000 0.995 85 T CA -0.259 61.999 62.100 0.264 0.000 1.009 85 T CB 0.949 69.909 68.868 0.154 0.000 0.955 85 T HN 0.806 nan 8.240 nan 0.000 0.452 86 H N 2.914 122.152 119.070 0.281 0.000 3.067 86 H HA 0.168 4.724 4.556 -0.000 0.000 0.265 86 H C 0.749 176.092 175.328 0.024 0.000 1.234 86 H CA -0.656 55.520 56.048 0.213 0.000 1.452 86 H CB 0.448 30.369 29.762 0.265 0.000 1.527 86 H HN 0.634 nan 8.280 nan 0.000 0.486 87 Q N 3.099 122.949 119.800 0.083 0.000 2.390 87 Q HA 0.145 4.485 4.340 -0.000 0.000 0.216 87 Q C 0.953 176.906 176.000 -0.079 0.000 0.916 87 Q CA 0.403 56.185 55.803 -0.034 0.000 0.911 87 Q CB 1.150 29.874 28.738 -0.024 0.000 1.035 87 Q HN 0.689 nan 8.270 nan 0.000 0.541 88 G N 0.412 109.174 108.800 -0.064 0.000 2.471 88 G HA2 0.443 4.403 3.960 -0.000 0.000 0.332 88 G HA3 0.443 4.403 3.960 -0.000 0.000 0.332 88 G C -0.512 174.412 174.900 0.041 0.000 1.176 88 G CA -0.504 44.570 45.100 -0.044 0.000 0.949 88 G HN -0.050 nan 8.290 nan 0.000 0.488 89 V N 0.848 120.789 119.914 0.046 0.000 2.599 89 V HA 0.241 4.361 4.120 -0.000 0.000 0.300 89 V C -0.005 176.186 176.094 0.162 0.000 1.034 89 V CA 0.398 62.761 62.300 0.105 0.000 1.115 89 V CB 0.243 32.087 31.823 0.036 0.000 0.934 89 V HN 0.540 nan 8.190 nan 0.000 0.485 93 I N 2.711 123.314 120.570 0.054 0.000 2.307 93 I HA 0.546 4.715 4.170 -0.000 0.000 0.289 93 I C 0.962 177.201 176.117 0.203 0.000 1.021 93 I CA -0.812 60.575 61.300 0.145 0.000 1.224 93 I CB 1.611 39.742 38.000 0.219 0.000 1.376 93 I HN 0.156 nan 8.210 nan 0.000 0.470 94 A N 9.550 132.430 122.820 0.100 0.000 2.531 94 A HA 0.323 4.643 4.320 -0.000 0.000 0.236 94 A C -2.182 175.335 177.584 -0.112 0.000 1.062 94 A CA -0.792 51.255 52.037 0.017 0.000 0.760 94 A CB -0.552 18.441 19.000 -0.011 0.000 0.995 94 A HN 0.446 nan 8.150 nan 0.000 0.501 95 P HA 0.136 nan 4.420 nan 0.000 0.272 95 P C 0.569 177.572 177.300 -0.496 0.000 1.223 95 P CA 0.306 62.880 63.100 -0.877 0.000 0.784 95 P CB 0.821 32.233 31.700 -0.482 0.000 0.923 96 T N -3.439 110.826 114.554 -0.481 0.000 2.985 96 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 96 T C 1.359 176.027 174.700 -0.053 0.000 1.021 96 T CA 0.629 62.654 62.100 -0.124 0.000 0.957 96 T CB -0.677 68.210 68.868 0.031 0.000 1.047 96 T HN 0.610 nan 8.240 nan 0.000 0.511 97 G N 2.080 110.844 108.800 -0.060 0.000 2.168 97 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 97 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 97 G C 0.210 175.154 174.900 0.073 0.000 0.977 97 G CA 0.216 45.324 45.100 0.013 0.000 0.659 97 G HN 0.689 nan 8.290 nan 0.000 0.533 98 R N 0.210 120.778 120.500 0.112 0.000 2.531 98 R HA 0.409 4.749 4.340 -0.000 0.000 0.273 98 R C 0.432 176.829 176.300 0.160 0.000 1.070 98 R CA -0.511 55.663 56.100 0.124 0.000 1.112 98 R CB 0.568 30.942 30.300 0.124 0.000 1.049 98 R HN 0.203 nan 8.270 nan 0.000 0.508 99 K N 1.642 122.115 120.400 0.122 0.000 2.436 99 K HA 0.063 4.382 4.320 -0.000 0.000 0.282 99 K C -0.117 176.563 176.600 0.134 0.000 1.044 99 K CA -0.060 56.298 56.287 0.119 0.000 1.028 99 K CB 0.425 32.972 32.500 0.078 0.000 0.919 99 K HN 0.317 nan 8.250 nan 0.000 0.474 100 V N 0.521 120.532 119.914 0.162 0.000 2.960 100 V HA 0.681 4.801 4.120 -0.000 0.000 0.315 100 V C -0.515 175.677 176.094 0.162 0.000 1.087 100 V CA -1.183 61.226 62.300 0.181 0.000 0.982 100 V CB 2.010 33.969 31.823 0.227 0.000 1.039 100 V HN 0.750 nan 8.190 nan 0.000 0.437 101 R N 1.430 122.056 120.500 0.210 0.000 2.548 101 R HA 0.657 4.997 4.340 -0.000 0.000 0.280 101 R C -2.054 174.405 176.300 0.266 0.000 1.061 101 R CA -0.404 55.755 56.100 0.097 0.000 0.915 101 R CB 2.127 32.442 30.300 0.025 0.000 1.210 101 R HN 1.030 nan 8.270 nan 0.000 0.442 102 W N 0.823 122.080 121.300 -0.071 0.000 3.137 102 W HA 0.675 5.335 4.660 -0.001 0.000 0.324 102 W C -1.665 174.864 176.519 0.017 0.000 1.253 102 W CA -0.788 56.535 57.345 -0.036 0.000 1.183 102 W CB 1.129 30.553 29.460 -0.060 0.000 1.424 102 W HN 0.255 nan 8.180 nan 0.000 0.566 103 T N 2.392 117.049 114.554 0.172 0.000 2.887 103 T HA 0.678 5.027 4.350 -0.000 0.000 0.288 103 T C -1.440 173.411 174.700 0.251 0.000 1.021 103 T CA -0.559 61.568 62.100 0.046 0.000 1.000 103 T CB 1.407 70.265 68.868 -0.017 0.000 1.034 103 T HN 0.657 nan 8.240 nan 0.000 0.467 104 Y N -0.107 120.222 120.300 0.049 0.000 2.689 104 Y HA 0.804 5.354 4.550 -0.000 0.000 0.333 104 Y C -2.335 173.606 175.900 0.068 0.000 1.208 104 Y CA -1.872 56.283 58.100 0.092 0.000 1.055 104 Y CB 0.659 39.216 38.460 0.161 0.000 1.304 104 Y HN 0.373 nan 8.280 nan 0.000 0.455 105 L N 2.433 123.784 121.223 0.214 0.000 2.319 105 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 105 L C -0.233 176.800 176.870 0.272 0.000 1.005 105 L CA -0.538 54.377 54.840 0.126 0.000 0.828 105 L CB 1.570 43.686 42.059 0.095 0.000 1.227 105 L HN 0.706 nan 8.230 nan 0.000 0.415 106 E N 2.578 122.937 120.200 0.266 0.000 2.343 106 E HA 0.273 4.623 4.350 -0.000 0.000 0.269 106 E C -0.584 176.194 176.600 0.296 0.000 1.047 106 E CA -0.234 56.394 56.400 0.380 0.000 0.874 106 E CB 1.329 31.254 29.700 0.375 0.000 1.033 106 E HN 0.465 nan 8.360 nan 0.000 0.409 107 E N 3.534 123.970 120.200 0.393 0.000 2.281 107 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 107 E C -1.808 175.092 176.600 0.500 0.000 0.893 107 E CA -0.464 56.153 56.400 0.362 0.000 0.798 107 E CB 0.681 30.564 29.700 0.306 0.000 1.245 107 E HN 0.247 nan 8.360 nan 0.000 0.410 108 L N 2.850 124.274 121.223 0.336 0.000 2.393 108 L HA 0.640 4.980 4.340 -0.000 0.000 0.260 108 L C -0.419 176.573 176.870 0.203 0.000 1.002 108 L CA -0.827 54.117 54.840 0.173 0.000 0.818 108 L CB 2.046 43.977 42.059 -0.214 0.000 1.369 108 L HN 0.428 nan 8.230 nan 0.000 0.412 109 R N 0.712 121.262 120.500 0.084 0.000 2.599 109 R HA 0.732 5.072 4.340 -0.000 0.000 0.295 109 R C -1.752 174.471 176.300 -0.129 0.000 0.963 109 R CA -0.447 55.734 56.100 0.135 0.000 0.883 109 R CB 1.151 31.632 30.300 0.301 0.000 1.171 109 R HN 0.451 nan 8.270 nan 0.000 0.450 110 F N 1.708 121.713 119.950 0.092 0.000 2.450 110 F HA 0.321 4.847 4.527 -0.001 0.000 0.332 110 F C 0.896 176.729 175.800 0.055 0.000 1.093 110 F CA -0.452 57.587 58.000 0.065 0.000 1.003 110 F CB 1.970 41.009 39.000 0.065 0.000 1.151 110 F HN 0.599 nan 8.300 nan 0.000 0.474 111 S N 1.056 116.883 115.700 0.212 0.000 2.598 111 S HA 0.039 4.509 4.470 -0.000 0.000 0.256 111 S C 0.917 175.608 174.600 0.151 0.000 1.350 111 S CA -0.300 57.986 58.200 0.144 0.000 0.984 111 S CB 0.564 63.825 63.200 0.102 0.000 0.930 111 S HN 0.685 nan 8.310 nan 0.000 0.577 112 E N 0.957 121.216 120.200 0.098 0.000 2.204 112 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 112 E C 1.776 178.415 176.600 0.065 0.000 0.989 112 E CA 1.080 57.524 56.400 0.073 0.000 0.824 112 E CB -0.497 29.233 29.700 0.051 0.000 0.756 112 E HN 0.747 nan 8.360 nan 0.000 0.477 113 A N 0.638 123.502 122.820 0.075 0.000 2.238 113 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 113 A C 1.667 179.303 177.584 0.088 0.000 1.177 113 A CA 0.536 52.611 52.037 0.065 0.000 0.804 113 A CB -0.578 18.456 19.000 0.057 0.000 0.823 113 A HN 0.332 nan 8.150 nan 0.000 0.482 114 G N -0.612 108.267 108.800 0.132 0.000 2.132 114 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.228 114 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.228 114 G C -0.137 174.995 174.900 0.387 0.000 1.000 114 G CA 0.199 45.399 45.100 0.167 0.000 0.693 114 G HN 0.362 nan 8.290 nan 0.000 0.515 115 K N 0.404 121.021 120.400 0.362 0.000 2.164 115 K HA 0.596 4.916 4.320 -0.000 0.000 0.258 115 K C 0.662 177.394 176.600 0.219 0.000 0.951 115 K CA -0.838 55.640 56.287 0.318 0.000 0.844 115 K CB 2.269 34.871 32.500 0.171 0.000 1.099 115 K HN 0.117 nan 8.250 nan 0.000 0.435 116 V N 2.666 122.607 119.914 0.046 0.000 2.599 116 V HA -0.036 4.084 4.120 -0.000 0.000 0.300 116 V C 1.275 177.232 176.094 -0.227 0.000 1.034 116 V CA 0.191 62.286 62.300 -0.340 0.000 1.115 116 V CB 0.992 32.632 31.823 -0.306 0.000 0.934 116 V HN 0.645 nan 8.190 nan 0.000 0.485 117 V N 3.703 123.453 119.914 -0.273 0.000 3.612 117 V HA 0.377 4.496 4.120 -0.000 0.000 0.268 117 V C 0.575 176.451 176.094 -0.364 0.000 1.365 117 V CA 0.721 62.878 62.300 -0.239 0.000 1.044 117 V CB 0.433 32.193 31.823 -0.105 0.000 0.820 117 V HN 0.986 nan 8.190 nan 0.000 0.444 118 E N -0.019 119.927 120.200 -0.425 0.000 2.321 118 E HA 0.404 4.754 4.350 -0.000 0.000 0.281 118 E C -1.544 174.693 176.600 -0.604 0.000 0.910 118 E CA -0.481 55.538 56.400 -0.635 0.000 0.770 118 E CB 2.065 31.349 29.700 -0.694 0.000 1.225 118 E HN 0.495 nan 8.360 nan 0.000 0.417 119 H N 3.426 122.033 119.070 -0.772 0.000 2.840 119 H HA 0.291 4.847 4.556 -0.000 0.000 0.340 119 H C -1.167 174.011 175.328 -0.250 0.000 1.004 119 H CA -0.712 55.123 56.048 -0.356 0.000 1.288 119 H CB 1.101 30.701 29.762 -0.271 0.000 1.607 119 H HN 0.410 nan 8.280 nan 0.000 0.522 120 W N 3.561 124.983 121.300 0.203 0.000 2.578 120 W HA 0.127 4.787 4.660 0.000 0.000 0.346 120 W C 0.109 176.637 176.519 0.014 0.000 1.075 120 W CA -0.389 57.032 57.345 0.127 0.000 1.233 120 W CB 1.200 30.729 29.460 0.116 0.000 1.358 120 W HN 0.799 nan 8.180 nan 0.000 0.574 121 D N 1.443 121.991 120.400 0.248 0.000 2.735 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 121 D C 0.789 177.080 176.300 -0.016 0.000 1.175 121 D CA 0.577 54.655 54.000 0.129 0.000 0.683 121 D CB -0.669 40.233 40.800 0.171 0.000 1.008 121 D HN 0.152 nan 8.370 nan 0.000 0.416 122 V N 0.496 120.275 119.914 -0.224 0.000 2.759 122 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 122 V C 1.674 177.606 176.094 -0.270 0.000 1.080 122 V CA 1.363 63.377 62.300 -0.477 0.000 1.101 122 V CB -0.379 31.061 31.823 -0.639 0.000 0.698 122 V HN 0.343 nan 8.190 nan 0.000 0.477 123 F N 1.667 121.570 119.950 -0.078 0.000 2.692 123 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 123 F C 1.836 177.386 175.800 -0.417 0.000 1.114 123 F CA 0.263 58.088 58.000 -0.292 0.000 1.361 123 F CB -0.891 37.983 39.000 -0.211 0.000 1.063 123 F HN 0.436 nan 8.300 nan 0.000 0.550 124 N N 1.229 119.878 118.700 -0.084 0.000 2.223 124 N HA -0.278 4.461 4.740 -0.000 0.000 0.185 124 N C 1.643 176.905 175.510 -0.414 0.000 1.016 124 N CA 1.594 54.581 53.050 -0.104 0.000 0.863 124 N CB -1.584 36.959 38.487 0.093 0.000 0.983 124 N HN 0.411 nan 8.380 nan 0.000 0.429 125 F N 0.608 120.189 119.950 -0.615 0.000 2.307 125 F HA 0.138 4.665 4.527 -0.001 0.000 0.301 125 F C 1.012 176.672 175.800 -0.232 0.000 1.076 125 F CA 0.293 57.699 58.000 -0.989 0.000 1.383 125 F CB -0.913 37.706 39.000 -0.636 0.000 1.055 125 F HN 0.048 nan 8.300 nan 0.000 0.526 126 S N 3.922 119.094 115.700 -0.879 0.000 2.439 126 S HA 0.351 4.820 4.470 -0.000 0.000 0.282 126 S C -2.223 172.052 174.600 -0.541 0.000 1.170 126 S CA -1.751 56.097 58.200 -0.586 0.000 1.054 126 S CB 0.084 62.985 63.200 -0.498 0.000 0.956 126 S HN 0.070 nan 8.310 nan 0.000 0.490 127 P HA 0.176 nan 4.420 nan 0.000 0.271 127 P C -0.588 176.432 177.300 -0.467 0.000 1.216 127 P CA -0.485 61.919 63.100 -1.160 0.000 0.776 127 P CB 0.467 31.009 31.700 -1.930 0.000 0.881 128 L N 2.829 123.828 121.223 -0.374 0.000 2.468 128 L HA 0.208 4.548 4.340 -0.000 0.000 0.254 128 L C 2.123 178.859 176.870 -0.225 0.000 1.171 128 L CA -0.084 54.618 54.840 -0.231 0.000 0.809 128 L CB -0.636 41.223 42.059 -0.333 0.000 1.155 128 L HN 0.396 nan 8.230 nan 0.000 0.473 129 F N -0.205 119.715 119.950 -0.051 0.000 2.202 129 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 129 F C 2.201 177.994 175.800 -0.013 0.000 1.082 129 F CA 1.354 59.346 58.000 -0.014 0.000 1.313 129 F CB -0.757 38.240 39.000 -0.006 0.000 1.024 129 F HN 0.541 nan 8.300 nan 0.000 0.495 130 R N 0.547 120.379 120.500 -1.114 0.000 2.189 130 R HA -0.085 4.255 4.340 -0.000 0.000 0.218 130 R C 1.018 177.149 176.300 -0.281 0.000 1.074 130 R CA 1.588 57.315 56.100 -0.621 0.000 0.991 130 R CB -0.910 28.955 30.300 -0.724 0.000 0.883 130 R HN 0.231 nan 8.270 nan 0.000 0.457 131 D N 1.038 121.269 120.400 -0.282 0.000 2.312 131 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 131 D C 1.677 177.927 176.300 -0.084 0.000 0.964 131 D CA 0.820 54.726 54.000 -0.157 0.000 0.877 131 D CB 0.231 40.889 40.800 -0.237 0.000 0.924 131 D HN 0.337 nan 8.370 nan 0.000 0.515 132 L N -0.746 120.432 121.223 -0.075 0.000 2.616 132 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 132 L C 1.192 178.127 176.870 0.108 0.000 1.110 132 L CA 0.150 55.015 54.840 0.041 0.000 0.884 132 L CB 0.228 42.322 42.059 0.058 0.000 1.115 132 L HN -0.016 nan 8.230 nan 0.000 0.481 133 G N 1.200 110.039 108.800 0.066 0.000 2.246 133 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.273 133 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.273 133 G C -0.135 174.845 174.900 0.133 0.000 1.055 133 G CA 0.293 45.445 45.100 0.087 0.000 0.851 133 G HN 0.121 nan 8.290 nan 0.000 0.500 134 V N 0.000 120.028 119.914 0.191 0.000 2.409 134 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 134 V CA 0.000 62.418 62.300 0.196 0.000 1.235 134 V CB 0.000 31.938 31.823 0.192 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556