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 1jgz_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.299 176.300 -0.002 0.000 2.045 11 D CA 0.000 54.009 54.000 0.014 0.000 0.868 11 D CB 0.000 40.804 40.800 0.006 0.000 0.688 12 L N 0.819 122.038 121.223 -0.008 0.000 2.054 12 L HA -0.328 4.012 4.340 0.000 0.000 0.220 12 L C 2.703 179.544 176.870 -0.049 0.000 1.081 12 L CA 2.752 57.579 54.840 -0.021 0.000 0.780 12 L CB -0.846 41.201 42.059 -0.021 0.000 0.893 12 L HN 0.705 nan 8.230 nan 0.000 0.438 13 A N -1.125 121.662 122.820 -0.056 0.000 1.865 13 A HA -0.262 4.058 4.320 0.000 0.000 0.217 13 A C 2.502 179.998 177.584 -0.148 0.000 1.191 13 A CA 2.281 54.268 52.037 -0.084 0.000 0.623 13 A CB -0.894 18.069 19.000 -0.062 0.000 0.826 13 A HN 0.372 nan 8.150 nan 0.000 0.444 14 S N -0.964 114.653 115.700 -0.138 0.000 2.370 14 S HA -0.163 4.308 4.470 0.000 0.000 0.226 14 S C 1.905 176.190 174.600 -0.524 0.000 1.033 14 S CA 1.639 59.680 58.200 -0.266 0.000 1.011 14 S CB -0.439 62.739 63.200 -0.036 0.000 0.852 14 S HN 0.511 nan 8.310 nan 0.000 0.457 15 L N 1.322 122.430 121.223 -0.190 0.000 2.109 15 L HA 0.163 4.503 4.340 0.000 0.000 0.207 15 L C 2.279 179.097 176.870 -0.087 0.000 1.086 15 L CA 1.837 56.635 54.840 -0.070 0.000 0.760 15 L CB -0.818 41.261 42.059 0.033 0.000 0.910 15 L HN 0.253 nan 8.230 nan 0.000 0.437 16 A N -0.668 122.090 122.820 -0.103 0.000 1.969 16 A HA -0.169 4.151 4.320 0.000 0.000 0.218 16 A C 2.212 179.774 177.584 -0.035 0.000 1.169 16 A CA 1.848 53.852 52.037 -0.055 0.000 0.635 16 A CB -0.773 18.183 19.000 -0.073 0.000 0.810 16 A HN 0.459 nan 8.150 nan 0.000 0.445 17 I N -1.592 118.891 120.570 -0.145 0.000 2.406 17 I HA -0.118 4.052 4.170 0.000 0.000 0.249 17 I C 2.075 178.320 176.117 0.213 0.000 1.122 17 I CA 1.112 62.388 61.300 -0.040 0.000 1.431 17 I CB -0.306 37.628 38.000 -0.111 0.000 1.087 17 I HN 0.416 nan 8.210 nan 0.000 0.424 18 Y N 0.188 120.662 120.300 0.290 0.000 2.200 18 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 18 Y C 2.776 178.835 175.900 0.265 0.000 1.137 18 Y CA 0.957 59.237 58.100 0.300 0.000 1.163 18 Y CB -1.610 36.956 38.460 0.177 0.000 0.988 18 Y HN 0.093 nan 8.280 nan 0.000 0.518 19 S N 0.458 116.352 115.700 0.323 0.000 2.359 19 S HA -0.253 4.217 4.470 0.000 0.000 0.222 19 S C 1.874 176.620 174.600 0.243 0.000 1.038 19 S CA 1.656 59.995 58.200 0.232 0.000 1.051 19 S CB -1.056 62.233 63.200 0.149 0.000 0.944 19 S HN 0.426 nan 8.310 nan 0.000 0.433 20 F N 1.046 121.053 119.950 0.095 0.000 2.065 20 F HA -0.189 4.338 4.527 0.000 0.000 0.298 20 F C 1.988 177.867 175.800 0.130 0.000 1.112 20 F CA 1.412 59.439 58.000 0.045 0.000 1.212 20 F CB -0.695 38.211 39.000 -0.156 0.000 0.975 20 F HN 0.223 nan 8.300 nan 0.000 0.476 21 W N 0.548 121.943 121.300 0.159 0.000 2.335 21 W HA -0.215 4.446 4.660 0.000 0.000 0.311 21 W C 2.502 179.013 176.519 -0.013 0.000 1.213 21 W CA 1.636 59.017 57.345 0.061 0.000 1.274 21 W CB -0.679 28.882 29.460 0.169 0.000 1.148 21 W HN 0.012 nan 8.180 nan 0.000 0.498 22 I N -0.824 119.919 120.570 0.288 0.000 2.208 22 I HA -0.348 3.822 4.170 0.000 0.000 0.245 22 I C 2.308 178.471 176.117 0.077 0.000 1.097 22 I CA 1.536 62.934 61.300 0.164 0.000 1.363 22 I CB -0.798 37.298 38.000 0.161 0.000 1.051 22 I HN -0.013 nan 8.210 nan 0.000 0.413 23 F N 1.576 121.473 119.950 -0.089 0.000 2.075 23 F HA -0.247 4.280 4.527 0.000 0.000 0.297 23 F C 2.210 177.888 175.800 -0.204 0.000 1.113 23 F CA 1.513 59.418 58.000 -0.159 0.000 1.218 23 F CB -0.536 38.320 39.000 -0.241 0.000 0.984 23 F HN -0.096 nan 8.300 nan 0.000 0.472 24 L N 0.905 121.826 121.223 -0.503 0.000 2.129 24 L HA -0.159 4.181 4.340 0.000 0.000 0.212 24 L C 2.378 179.093 176.870 -0.258 0.000 1.087 24 L CA 2.003 56.533 54.840 -0.517 0.000 0.757 24 L CB -1.302 40.478 42.059 -0.465 0.000 0.896 24 L HN 0.300 nan 8.230 nan 0.000 0.434 25 A N -1.148 121.606 122.820 -0.109 0.000 1.897 25 A HA 0.045 4.365 4.320 0.000 0.000 0.215 25 A C 2.343 179.912 177.584 -0.025 0.000 1.181 25 A CA 1.169 53.205 52.037 -0.002 0.000 0.620 25 A CB -1.327 17.702 19.000 0.048 0.000 0.821 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 G N -0.038 108.693 108.800 -0.116 0.000 2.418 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 26 G C 1.491 176.364 174.900 -0.044 0.000 1.158 26 G CA 1.191 46.258 45.100 -0.056 0.000 0.771 26 G HN 0.464 nan 8.290 nan 0.000 0.545 27 L N 0.936 121.974 121.223 -0.308 0.000 2.012 27 L HA -0.009 4.331 4.340 0.000 0.000 0.210 27 L C 2.695 179.549 176.870 -0.027 0.000 1.073 27 L CA 1.482 56.184 54.840 -0.230 0.000 0.748 27 L CB -0.414 41.344 42.059 -0.501 0.000 0.891 27 L HN 0.257 nan 8.230 nan 0.000 0.431 28 I N -1.746 118.797 120.570 -0.045 0.000 2.226 28 I HA -0.333 3.837 4.170 0.000 0.000 0.245 28 I C 2.395 178.502 176.117 -0.017 0.000 1.100 28 I CA 1.521 62.808 61.300 -0.021 0.000 1.374 28 I CB -0.576 37.441 38.000 0.029 0.000 1.057 28 I HN 0.360 nan 8.210 nan 0.000 0.413 29 Y N 1.563 121.852 120.300 -0.018 0.000 2.014 29 Y HA -0.409 4.141 4.550 0.000 0.000 0.270 29 Y C 2.742 178.616 175.900 -0.044 0.000 1.145 29 Y CA 2.079 60.205 58.100 0.044 0.000 1.106 29 Y CB -1.229 37.304 38.460 0.121 0.000 0.968 29 Y HN 0.241 nan 8.280 nan 0.000 0.484 30 Y N 0.334 120.567 120.300 -0.112 0.000 2.062 30 Y HA -0.360 4.190 4.550 0.000 0.000 0.276 30 Y C 2.285 178.037 175.900 -0.247 0.000 1.189 30 Y CA 2.273 60.260 58.100 -0.190 0.000 1.130 30 Y CB -1.087 37.324 38.460 -0.081 0.000 0.959 30 Y HN 0.264 nan 8.280 nan 0.000 0.499 31 L N -0.159 120.761 121.223 -0.506 0.000 2.013 31 L HA -0.295 4.045 4.340 0.000 0.000 0.212 31 L C 2.701 179.256 176.870 -0.526 0.000 1.073 31 L CA 2.010 56.503 54.840 -0.578 0.000 0.753 31 L CB -0.707 41.178 42.059 -0.289 0.000 0.890 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 Q N -0.080 119.386 119.800 -0.557 0.000 2.084 32 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 32 Q C 2.167 177.781 176.000 -0.642 0.000 0.978 32 Q CA 2.647 58.042 55.803 -0.680 0.000 0.844 32 Q CB -0.462 27.554 28.738 -1.203 0.000 0.898 32 Q HN 0.626 nan 8.270 nan 0.000 0.426 33 T N -1.569 112.593 114.554 -0.654 0.000 2.746 33 T HA -0.124 4.226 4.350 0.000 0.000 0.267 33 T C 1.549 176.020 174.700 -0.381 0.000 1.039 33 T CA 1.244 63.052 62.100 -0.486 0.000 1.142 33 T CB -0.389 68.204 68.868 -0.459 0.000 0.866 33 T HN 0.211 nan 8.240 nan 0.000 0.444 34 E N 1.775 121.724 120.200 -0.419 0.000 2.160 34 E HA -0.077 4.273 4.350 0.000 0.000 0.195 34 E C 1.780 178.235 176.600 -0.242 0.000 0.991 34 E CA 0.744 56.945 56.400 -0.331 0.000 0.810 34 E CB -0.390 29.021 29.700 -0.482 0.000 0.742 34 E HN 0.613 nan 8.360 nan 0.000 0.466 35 N N -0.132 118.404 118.700 -0.273 0.000 2.449 35 N HA 0.045 4.785 4.740 0.000 0.000 0.191 35 N C 1.024 176.444 175.510 -0.149 0.000 1.161 35 N CA 0.211 53.153 53.050 -0.180 0.000 0.863 35 N CB 0.164 38.545 38.487 -0.177 0.000 0.980 35 N HN 0.223 nan 8.380 nan 0.000 0.458 36 M N -0.414 119.041 119.600 -0.242 0.000 2.383 36 M HA 0.171 4.651 4.480 0.000 0.000 0.247 36 M C 1.276 177.529 176.300 -0.078 0.000 1.117 36 M CA 0.026 55.134 55.300 -0.321 0.000 0.995 36 M CB 0.397 32.598 32.600 -0.665 0.000 1.480 36 M HN -0.097 nan 8.290 nan 0.000 0.485 37 R N 0.815 121.292 120.500 -0.038 0.000 2.328 37 R HA 0.036 4.377 4.340 0.000 0.000 0.207 37 R C -0.175 176.167 176.300 0.070 0.000 1.056 37 R CA 0.781 56.892 56.100 0.018 0.000 1.016 37 R CB 0.127 30.441 30.300 0.022 0.000 0.872 37 R HN 0.404 nan 8.270 nan 0.000 0.471 38 E N -1.438 118.827 120.200 0.107 0.000 2.321 38 E HA 0.277 4.627 4.350 0.000 0.000 0.278 38 E C -0.209 176.469 176.600 0.131 0.000 0.902 38 E CA -0.007 56.452 56.400 0.098 0.000 0.758 38 E CB 2.134 31.867 29.700 0.055 0.000 1.213 38 E HN 0.112 nan 8.360 nan 0.000 0.426 39 G N 1.690 110.525 108.800 0.058 0.000 2.258 39 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 39 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 39 G C -0.347 174.464 174.900 -0.149 0.000 1.006 39 G CA -0.058 45.013 45.100 -0.049 0.000 0.620 39 G HN 0.427 nan 8.290 nan 0.000 0.511 40 Y N 1.814 122.107 120.300 -0.012 0.000 2.354 40 Y HA 0.581 5.131 4.550 0.000 0.000 0.322 40 Y C -1.658 174.239 175.900 -0.004 0.000 1.253 40 Y CA -1.998 56.098 58.100 -0.006 0.000 1.272 40 Y CB 0.774 39.231 38.460 -0.005 0.000 1.255 40 Y HN 0.008 nan 8.280 nan 0.000 0.500 41 P HA 0.146 nan 4.420 nan 0.000 0.274 41 P C -0.586 176.696 177.300 -0.030 0.000 1.231 41 P CA -0.400 62.779 63.100 0.130 0.000 0.790 41 P CB 0.558 32.312 31.700 0.090 0.000 0.951 42 L N 1.077 122.264 121.223 -0.060 0.000 2.483 42 L HA 0.099 4.439 4.340 0.000 0.000 0.277 42 L C 1.039 177.866 176.870 -0.071 0.000 1.248 42 L CA 0.726 55.482 54.840 -0.141 0.000 0.825 42 L CB -0.119 41.889 42.059 -0.085 0.000 1.096 42 L HN 0.440 nan 8.230 nan 0.000 0.512 43 E N -0.001 120.152 120.200 -0.078 0.000 2.433 43 E HA 0.370 4.720 4.350 0.000 0.000 0.273 43 E C -1.216 175.362 176.600 -0.037 0.000 0.950 43 E CA -0.962 55.407 56.400 -0.051 0.000 0.796 43 E CB 1.704 31.367 29.700 -0.061 0.000 1.330 43 E HN 0.493 nan 8.360 nan 0.000 0.455 44 N N 0.747 119.433 118.700 -0.023 0.000 2.476 44 N HA 0.098 4.839 4.740 0.000 0.000 0.276 44 N C 0.312 175.814 175.510 -0.014 0.000 1.204 44 N CA -0.144 52.901 53.050 -0.008 0.000 0.974 44 N CB 0.810 39.298 38.487 0.002 0.000 1.204 44 N HN 0.493 nan 8.380 nan 0.000 0.543 45 E N -0.087 120.119 120.200 0.010 0.000 2.331 45 E HA -0.205 4.145 4.350 0.000 0.000 0.199 45 E C 0.074 176.660 176.600 -0.024 0.000 1.008 45 E CA 1.102 57.505 56.400 0.005 0.000 0.843 45 E CB -0.009 29.756 29.700 0.109 0.000 0.761 45 E HN 0.545 nan 8.360 nan 0.000 0.507 46 D N -1.583 118.811 120.400 -0.010 0.000 2.350 46 D HA 0.060 4.700 4.640 0.000 0.000 0.213 46 D C 1.240 177.522 176.300 -0.030 0.000 1.031 46 D CA 0.640 54.630 54.000 -0.016 0.000 0.861 46 D CB 0.452 41.251 40.800 -0.002 0.000 0.926 46 D HN 0.122 nan 8.370 nan 0.000 0.520 47 G N -0.074 108.704 108.800 -0.038 0.000 2.176 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 47 G C 0.422 175.305 174.900 -0.028 0.000 0.986 47 G CA 0.307 45.383 45.100 -0.041 0.000 0.643 47 G HN 0.803 nan 8.290 nan 0.000 0.522 48 T N -0.886 113.656 114.554 -0.019 0.000 2.907 48 T HA 0.648 4.998 4.350 0.000 0.000 0.284 48 T C -2.597 172.097 174.700 -0.010 0.000 1.004 48 T CA -1.860 60.233 62.100 -0.012 0.000 1.063 48 T CB 2.355 71.220 68.868 -0.005 0.000 0.992 48 T HN -0.008 nan 8.240 nan 0.000 0.483 49 P HA 0.238 nan 4.420 nan 0.000 0.260 49 P C -0.293 177.010 177.300 0.004 0.000 1.185 49 P CA 0.095 63.196 63.100 0.001 0.000 0.763 49 P CB -0.022 31.683 31.700 0.008 0.000 0.776 50 A N 4.205 127.027 122.820 0.003 0.000 2.366 50 A HA 0.448 4.768 4.320 0.000 0.000 0.249 50 A C 1.596 179.190 177.584 0.018 0.000 1.084 50 A CA 0.402 52.443 52.037 0.008 0.000 0.794 50 A CB 0.038 19.041 19.000 0.004 0.000 1.034 50 A HN 0.550 nan 8.150 nan 0.000 0.491 51 A N 1.392 124.223 122.820 0.017 0.000 1.854 51 A HA -0.023 4.297 4.320 0.000 0.000 0.214 51 A C 1.224 178.823 177.584 0.025 0.000 1.192 51 A CA 1.591 53.639 52.037 0.019 0.000 0.611 51 A CB -0.603 18.406 19.000 0.015 0.000 0.832 51 A HN 0.892 nan 8.150 nan 0.000 0.442 52 N N 0.557 119.273 118.700 0.027 0.000 2.408 52 N HA 0.183 4.923 4.740 0.000 0.000 0.257 52 N C 0.069 175.612 175.510 0.055 0.000 1.064 52 N CA -0.051 53.019 53.050 0.034 0.000 0.952 52 N CB 0.700 39.203 38.487 0.028 0.000 1.093 52 N HN 0.207 nan 8.380 nan 0.000 0.490 53 Q N 2.483 122.324 119.800 0.068 0.000 2.198 53 Q HA 0.267 4.607 4.340 0.000 0.000 0.209 53 Q C 0.465 176.544 176.000 0.132 0.000 0.848 53 Q CA 0.014 55.887 55.803 0.117 0.000 0.974 53 Q CB 0.290 29.096 28.738 0.114 0.000 1.115 53 Q HN 0.884 nan 8.270 nan 0.000 0.494 54 G N 2.654 111.507 108.800 0.088 0.000 2.795 54 G HA2 -0.197 3.764 3.960 0.000 0.000 0.664 54 G HA3 -0.197 3.764 3.960 0.000 0.000 0.664 54 G C -1.924 172.969 174.900 -0.011 0.000 1.381 54 G CA -0.279 44.864 45.100 0.072 0.000 0.853 54 G HN 0.107 nan 8.290 nan 0.000 0.545 55 P HA 0.172 nan 4.420 nan 0.000 0.231 55 P C 0.406 177.509 177.300 -0.327 0.000 1.168 55 P CA 0.624 63.553 63.100 -0.286 0.000 0.779 55 P CB 0.146 31.571 31.700 -0.458 0.000 0.844 56 F N 3.565 123.529 119.950 0.024 0.000 2.420 56 F HA 0.339 4.866 4.527 0.000 0.000 0.352 56 F C -1.449 174.312 175.800 -0.065 0.000 1.108 56 F CA -2.684 55.303 58.000 -0.021 0.000 1.162 56 F CB -0.064 38.859 39.000 -0.128 0.000 1.118 56 F HN -0.060 nan 8.300 nan 0.000 0.510 57 P HA 0.270 nan 4.420 nan 0.000 0.279 57 P C -0.573 176.715 177.300 -0.020 0.000 1.252 57 P CA -0.468 62.662 63.100 0.051 0.000 0.811 57 P CB 1.463 33.212 31.700 0.082 0.000 1.035 58 L N 2.611 123.819 121.223 -0.026 0.000 2.452 58 L HA 0.261 4.601 4.340 0.000 0.000 0.267 58 L C -1.398 175.441 176.870 -0.052 0.000 1.188 58 L CA -1.534 53.269 54.840 -0.061 0.000 0.821 58 L CB 0.113 42.162 42.059 -0.016 0.000 1.102 58 L HN 0.359 nan 8.230 nan 0.000 0.470 59 P HA 0.179 nan 4.420 nan 0.000 0.278 59 P C -1.361 175.925 177.300 -0.024 0.000 1.258 59 P CA -0.744 62.324 63.100 -0.054 0.000 0.811 59 P CB 0.788 32.439 31.700 -0.082 0.000 1.063 60 K N 1.873 122.266 120.400 -0.011 0.000 2.448 60 K HA 0.197 4.517 4.320 0.000 0.000 0.278 60 K C -1.979 174.610 176.600 -0.019 0.000 1.009 60 K CA -1.098 55.184 56.287 -0.008 0.000 0.995 60 K CB -0.711 31.788 32.500 -0.003 0.000 0.917 60 K HN 0.380 nan 8.250 nan 0.000 0.481 61 P HA -0.071 nan 4.420 nan 0.000 0.269 61 P C -1.010 176.255 177.300 -0.058 0.000 1.217 61 P CA 0.064 63.148 63.100 -0.027 0.000 0.783 61 P CB 0.460 32.151 31.700 -0.015 0.000 0.898 62 K N -1.006 119.338 120.400 -0.093 0.000 2.477 62 K HA 0.733 5.053 4.320 0.000 0.000 0.255 62 K C -1.312 175.140 176.600 -0.247 0.000 0.952 62 K CA -0.780 55.395 56.287 -0.187 0.000 0.826 62 K CB 1.477 33.823 32.500 -0.258 0.000 1.331 62 K HN 0.160 nan 8.250 nan 0.000 0.437 63 T N 1.775 116.147 114.554 -0.302 0.000 2.829 63 T HA 0.499 4.849 4.350 0.000 0.000 0.280 63 T C -1.214 173.255 174.700 -0.385 0.000 0.999 63 T CA -0.510 61.442 62.100 -0.245 0.000 0.983 63 T CB 0.338 69.145 68.868 -0.102 0.000 0.968 63 T HN 0.350 nan 8.240 nan 0.000 0.446 64 F N 2.057 122.006 119.950 -0.002 0.000 2.420 64 F HA 0.526 5.053 4.527 0.000 0.000 0.342 64 F C 0.450 176.245 175.800 -0.008 0.000 1.113 64 F CA -1.230 56.766 58.000 -0.006 0.000 1.059 64 F CB 0.916 39.911 39.000 -0.007 0.000 1.128 64 F HN 0.358 nan 8.300 nan 0.000 0.475 65 I N 5.529 126.191 120.570 0.153 0.000 2.287 65 I HA 0.176 4.346 4.170 0.000 0.000 0.290 65 I C -0.325 175.840 176.117 0.079 0.000 1.069 65 I CA -0.312 61.038 61.300 0.082 0.000 1.237 65 I CB 0.229 38.254 38.000 0.040 0.000 1.418 65 I HN 0.330 nan 8.210 nan 0.000 0.481 66 L N 8.418 129.680 121.223 0.064 0.000 2.456 66 L HA 0.282 4.622 4.340 0.000 0.000 0.272 66 L C -1.734 175.116 176.870 -0.034 0.000 1.189 66 L CA -1.549 53.300 54.840 0.016 0.000 0.846 66 L CB -0.150 41.920 42.059 0.020 0.000 1.111 66 L HN 0.342 nan 8.230 nan 0.000 0.475 67 P HA 0.023 nan 4.420 nan 0.000 0.275 67 P C -0.424 176.745 177.300 -0.217 0.000 1.266 67 P CA -0.140 62.802 63.100 -0.263 0.000 0.793 67 P CB 0.325 31.727 31.700 -0.497 0.000 1.074 68 H N -1.308 117.764 119.070 0.003 0.000 2.776 68 H HA -0.166 4.391 4.556 0.000 0.000 0.300 68 H C 1.208 176.538 175.328 0.004 0.000 1.161 68 H CA 1.055 57.102 56.048 -0.003 0.000 1.147 68 H CB -2.543 27.213 29.762 -0.011 0.000 1.366 68 H HN 0.931 nan 8.280 nan 0.000 0.397 69 G N 0.528 109.378 108.800 0.082 0.000 2.379 69 G HA2 -0.410 3.550 3.960 0.000 0.000 0.297 69 G HA3 -0.410 3.550 3.960 0.000 0.000 0.297 69 G C 1.199 176.134 174.900 0.058 0.000 1.004 69 G CA 0.627 45.761 45.100 0.057 0.000 0.921 69 G HN 0.452 nan 8.290 nan 0.000 0.511 70 R N -0.082 120.454 120.500 0.061 0.000 2.328 70 R HA 0.294 4.635 4.340 0.000 0.000 0.200 70 R C 1.801 178.127 176.300 0.042 0.000 0.983 70 R CA 1.294 57.427 56.100 0.056 0.000 1.062 70 R CB -0.673 29.662 30.300 0.060 0.000 0.956 70 R HN 1.574 nan 8.270 nan 0.000 0.479 71 G N -0.153 108.671 108.800 0.039 0.000 2.443 71 G HA2 -0.267 3.693 3.960 0.000 0.000 0.209 71 G HA3 -0.267 3.693 3.960 0.000 0.000 0.209 71 G C -0.325 174.601 174.900 0.044 0.000 1.176 71 G CA -0.212 44.910 45.100 0.038 0.000 1.074 71 G HN 0.348 nan 8.290 nan 0.000 0.577 72 T N -2.493 112.091 114.554 0.050 0.000 2.812 72 T HA 0.830 5.180 4.350 0.000 0.000 0.294 72 T C -1.193 173.558 174.700 0.086 0.000 1.159 72 T CA 0.113 62.254 62.100 0.069 0.000 1.008 72 T CB 2.085 70.983 68.868 0.050 0.000 1.289 72 T HN 2.224 nan 8.240 nan 0.000 0.514 73 L N 0.088 121.389 121.223 0.129 0.000 2.482 73 L HA 0.770 5.110 4.340 0.000 0.000 0.263 73 L C -1.355 175.612 176.870 0.161 0.000 0.957 73 L CA -0.018 54.914 54.840 0.154 0.000 0.836 73 L CB 2.395 44.575 42.059 0.201 0.000 1.324 73 L HN 0.992 nan 8.230 nan 0.000 0.406 74 T N 4.392 119.011 114.554 0.109 0.000 2.879 74 T HA 0.739 5.089 4.350 0.000 0.000 0.290 74 T C -1.013 173.732 174.700 0.075 0.000 0.993 74 T CA -0.413 61.725 62.100 0.065 0.000 0.975 74 T CB 1.498 70.379 68.868 0.021 0.000 0.981 74 T HN 0.654 nan 8.240 nan 0.000 0.439 75 V N 1.705 121.665 119.914 0.076 0.000 2.876 75 V HA 0.818 4.938 4.120 0.000 0.000 0.312 75 V C -2.762 173.353 176.094 0.034 0.000 1.085 75 V CA -3.058 59.287 62.300 0.076 0.000 0.945 75 V CB 1.923 33.824 31.823 0.130 0.000 1.017 75 V HN 0.570 nan 8.190 nan 0.000 0.428 76 P HA 0.521 nan 4.420 nan 0.000 0.274 76 P C -0.063 177.260 177.300 0.039 0.000 1.237 76 P CA 0.430 63.556 63.100 0.042 0.000 0.793 76 P CB 1.627 33.351 31.700 0.039 0.000 0.977 77 G N 0.514 109.340 108.800 0.043 0.000 2.788 77 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 77 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 77 G C -3.046 171.872 174.900 0.030 0.000 1.392 77 G CA -1.329 43.792 45.100 0.035 0.000 0.810 77 G HN 0.234 nan 8.290 nan 0.000 0.508 78 P HA 0.192 nan 4.420 nan 0.000 0.260 78 P C -0.614 176.693 177.300 0.012 0.000 1.207 78 P CA 0.281 63.391 63.100 0.017 0.000 0.780 78 P CB 0.510 32.218 31.700 0.014 0.000 0.789 79 E N 1.744 121.948 120.200 0.007 0.000 2.194 79 E HA 0.298 4.648 4.350 0.000 0.000 0.284 79 E C -0.284 176.307 176.600 -0.014 0.000 1.035 79 E CA -0.043 56.355 56.400 -0.004 0.000 0.836 79 E CB 1.388 31.082 29.700 -0.009 0.000 1.070 79 E HN 0.152 nan 8.360 nan 0.000 0.401 80 S N 2.722 118.411 115.700 -0.018 0.000 2.677 80 S HA 0.134 4.604 4.470 0.000 0.000 0.283 80 S C 0.653 175.229 174.600 -0.040 0.000 1.159 80 S CA -0.592 57.593 58.200 -0.026 0.000 1.001 80 S CB 0.858 64.050 63.200 -0.014 0.000 1.032 80 S HN 0.303 nan 8.310 nan 0.000 0.487 81 E N 1.979 122.142 120.200 -0.061 0.000 2.204 81 E HA -0.078 4.272 4.350 0.000 0.000 0.195 81 E C -0.239 176.308 176.600 -0.090 0.000 0.990 81 E CA 0.678 57.022 56.400 -0.095 0.000 0.821 81 E CB -0.171 29.455 29.700 -0.123 0.000 0.750 81 E HN 0.799 nan 8.360 nan 0.000 0.477 82 D N 0.601 120.968 120.400 -0.055 0.000 2.708 82 D HA -0.214 4.426 4.640 0.000 0.000 0.236 82 D C -0.102 176.176 176.300 -0.036 0.000 1.146 82 D CA 1.249 55.232 54.000 -0.029 0.000 0.662 82 D CB -1.194 39.605 40.800 -0.002 0.000 1.059 82 D HN 0.441 nan 8.370 nan 0.000 0.428 83 R N -2.204 118.254 120.500 -0.070 0.000 2.739 83 R HA 0.507 4.847 4.340 0.000 0.000 0.266 83 R C -3.229 173.018 176.300 -0.089 0.000 1.044 83 R CA -1.368 54.685 56.100 -0.078 0.000 0.885 83 R CB 0.681 30.864 30.300 -0.195 0.000 1.260 83 R HN -0.200 nan 8.270 nan 0.000 0.477 84 P HA 0.302 nan 4.420 nan 0.000 0.279 84 P C -0.571 176.683 177.300 -0.077 0.000 1.239 84 P CA -0.452 62.619 63.100 -0.048 0.000 0.789 84 P CB 0.799 32.491 31.700 -0.013 0.000 0.933 85 I N 1.965 122.490 120.570 -0.076 0.000 2.405 85 I HA 0.204 4.374 4.170 0.000 0.000 0.280 85 I C 0.695 176.779 176.117 -0.055 0.000 1.027 85 I CA -1.272 59.975 61.300 -0.088 0.000 1.161 85 I CB 0.692 38.625 38.000 -0.112 0.000 1.300 85 I HN 0.389 nan 8.210 nan 0.000 0.463 86 A N 8.379 131.176 122.820 -0.039 0.000 3.030 86 A HA 0.512 4.832 4.320 0.000 0.000 0.273 86 A C 0.083 177.658 177.584 -0.015 0.000 1.841 86 A CA 0.229 52.253 52.037 -0.022 0.000 1.479 86 A CB -0.465 18.527 19.000 -0.014 0.000 1.048 86 A HN 0.685 nan 8.150 nan 0.000 0.612 87 L N 0.163 121.380 121.223 -0.010 0.000 2.327 87 L HA 0.895 5.235 4.340 0.000 0.000 0.258 87 L C 0.009 176.907 176.870 0.045 0.000 1.024 87 L CA -0.805 54.048 54.840 0.022 0.000 0.825 87 L CB 2.371 44.437 42.059 0.012 0.000 1.386 87 L HN 0.449 nan 8.230 nan 0.000 0.417 88 A N 0.984 123.860 122.820 0.094 0.000 2.547 88 A HA 0.596 4.916 4.320 0.000 0.000 0.297 88 A C -0.909 176.761 177.584 0.144 0.000 1.056 88 A CA -0.659 51.437 52.037 0.099 0.000 0.688 88 A CB 1.676 20.704 19.000 0.046 0.000 1.282 88 A HN 0.703 nan 8.150 nan 0.000 0.400 89 R N 0.176 120.770 120.500 0.157 0.000 2.817 89 R HA 0.211 4.551 4.340 0.000 0.000 0.264 89 R C 1.010 177.282 176.300 -0.047 0.000 1.009 89 R CA 1.263 57.388 56.100 0.041 0.000 1.133 89 R CB 0.301 30.624 30.300 0.037 0.000 1.013 89 R HN 0.892 nan 8.270 nan 0.000 0.453 90 T N -2.559 111.921 114.554 -0.123 0.000 3.004 90 T HA 0.407 4.757 4.350 0.000 0.000 0.266 90 T C 0.065 174.667 174.700 -0.163 0.000 0.986 90 T CA -0.060 61.979 62.100 -0.100 0.000 0.902 90 T CB 0.811 69.640 68.868 -0.066 0.000 1.118 90 T HN 0.575 nan 8.240 nan 0.000 0.522 91 A N 1.081 123.771 122.820 -0.216 0.000 2.566 91 A HA 0.717 5.037 4.320 0.000 0.000 0.292 91 A C 0.805 178.265 177.584 -0.207 0.000 1.112 91 A CA -0.259 51.579 52.037 -0.331 0.000 0.707 91 A CB 1.244 19.775 19.000 -0.782 0.000 1.302 91 A HN 0.594 nan 8.150 nan 0.000 0.409 92 V N -0.869 118.930 119.914 -0.192 0.000 3.461 92 V HA 0.179 4.299 4.120 0.000 0.000 0.267 92 V C 0.709 176.763 176.094 -0.067 0.000 1.186 92 V CA 1.327 63.565 62.300 -0.103 0.000 1.154 92 V CB -1.515 30.256 31.823 -0.087 0.000 0.802 92 V HN 0.934 nan 8.190 nan 0.000 0.474 93 S N -0.563 115.084 115.700 -0.087 0.000 2.766 93 S HA 0.698 5.168 4.470 0.000 0.000 0.307 93 S C -0.526 174.146 174.600 0.120 0.000 1.121 93 S CA -0.747 57.462 58.200 0.016 0.000 0.980 93 S CB 1.605 64.826 63.200 0.035 0.000 1.159 93 S HN 0.265 nan 8.310 nan 0.000 0.546 94 E N 0.128 120.417 120.200 0.148 0.000 2.374 94 E HA 0.523 4.873 4.350 0.000 0.000 0.260 94 E C 1.159 177.893 176.600 0.223 0.000 1.101 94 E CA 1.063 57.558 56.400 0.159 0.000 0.907 94 E CB 0.098 29.856 29.700 0.097 0.000 1.014 94 E HN 1.154 nan 8.360 nan 0.000 0.427 95 G N 0.348 109.229 108.800 0.136 0.000 2.143 95 G HA2 -0.265 3.695 3.960 0.000 0.000 0.249 95 G HA3 -0.265 3.695 3.960 0.000 0.000 0.249 95 G C -0.194 174.597 174.900 -0.181 0.000 0.981 95 G CA -0.013 45.080 45.100 -0.012 0.000 0.665 95 G HN 0.249 nan 8.290 nan 0.000 0.528 96 F N 0.317 120.222 119.950 -0.076 0.000 2.541 96 F HA 0.660 5.187 4.527 0.000 0.000 0.331 96 F C -1.546 174.111 175.800 -0.239 0.000 1.057 96 F CA -2.444 55.477 58.000 -0.132 0.000 0.975 96 F CB 1.070 39.986 39.000 -0.141 0.000 1.246 96 F HN -0.173 nan 8.300 nan 0.000 0.484 97 P HA 0.075 nan 4.420 nan 0.000 0.270 97 P C -1.226 175.924 177.300 -0.250 0.000 1.227 97 P CA 0.129 63.209 63.100 -0.034 0.000 0.788 97 P CB 0.332 32.052 31.700 0.034 0.000 0.926 98 H N -0.195 118.909 119.070 0.057 0.000 2.860 98 H HA 0.454 5.010 4.556 0.000 0.000 0.312 98 H C -0.255 175.092 175.328 0.032 0.000 0.995 98 H CA -0.716 55.356 56.048 0.039 0.000 1.311 98 H CB 1.357 31.133 29.762 0.023 0.000 1.478 98 H HN 0.445 nan 8.280 nan 0.000 0.508 99 A N 5.061 127.938 122.820 0.094 0.000 2.425 99 A HA 0.331 4.651 4.320 0.000 0.000 0.242 99 A C -2.295 175.323 177.584 0.055 0.000 1.077 99 A CA -1.222 50.855 52.037 0.066 0.000 0.781 99 A CB -0.040 18.983 19.000 0.038 0.000 1.020 99 A HN 0.358 nan 8.150 nan 0.000 0.494 100 P HA 0.191 nan 4.420 nan 0.000 0.282 100 P C 0.902 178.196 177.300 -0.011 0.000 1.262 100 P CA 0.047 63.144 63.100 -0.006 0.000 0.773 100 P CB 1.072 32.738 31.700 -0.057 0.000 0.879 101 T N -0.039 114.510 114.554 -0.008 0.000 2.942 101 T HA 0.096 4.446 4.350 0.000 0.000 0.265 101 T C 1.136 175.826 174.700 -0.017 0.000 1.062 101 T CA 1.049 63.145 62.100 -0.007 0.000 1.139 101 T CB -0.524 68.343 68.868 -0.002 0.000 0.883 101 T HN 0.386 nan 8.240 nan 0.000 0.468 102 G N 0.386 109.170 108.800 -0.027 0.000 3.194 102 G HA2 0.385 4.345 3.960 0.000 0.000 0.160 102 G HA3 0.385 4.345 3.960 0.000 0.000 0.160 102 G C -1.259 173.605 174.900 -0.059 0.000 1.267 102 G CA -0.354 44.727 45.100 -0.031 0.000 0.962 102 G HN 0.299 nan 8.290 nan 0.000 0.612 103 D N 1.270 121.634 120.400 -0.059 0.000 2.347 103 D HA 0.243 4.883 4.640 0.000 0.000 0.235 103 D C -1.090 175.121 176.300 -0.147 0.000 1.149 103 D CA -1.828 52.112 54.000 -0.099 0.000 0.850 103 D CB 2.054 42.823 40.800 -0.053 0.000 1.061 103 D HN -0.067 nan 8.370 nan 0.000 0.487 104 P HA -0.226 nan 4.420 nan 0.000 0.216 104 P C 1.832 178.967 177.300 -0.275 0.000 1.157 104 P CA 1.142 63.995 63.100 -0.412 0.000 0.880 104 P CB 0.277 31.360 31.700 -1.028 0.000 0.791 105 M N -0.658 118.756 119.600 -0.309 0.000 2.065 105 M HA -0.173 4.307 4.480 0.000 0.000 0.259 105 M C 2.244 178.590 176.300 0.076 0.000 1.069 105 M CA 2.009 57.230 55.300 -0.133 0.000 1.110 105 M CB -1.269 31.220 32.600 -0.184 0.000 1.328 105 M HN -0.081 nan 8.290 nan 0.000 0.405 106 K N 0.619 121.061 120.400 0.071 0.000 2.025 106 K HA -0.112 4.208 4.320 0.000 0.000 0.207 106 K C 1.441 178.122 176.600 0.135 0.000 1.049 106 K CA 1.261 57.621 56.287 0.122 0.000 0.933 106 K CB -0.250 32.290 32.500 0.066 0.000 0.714 106 K HN 0.258 nan 8.250 nan 0.000 0.438 107 D N -0.484 119.965 120.400 0.081 0.000 2.348 107 D HA 0.019 4.659 4.640 0.000 0.000 0.216 107 D C 0.409 176.807 176.300 0.164 0.000 0.970 107 D CA 1.048 55.106 54.000 0.097 0.000 0.889 107 D CB -0.089 40.722 40.800 0.020 0.000 0.912 107 D HN 0.348 nan 8.370 nan 0.000 0.524 108 G N 1.047 109.975 108.800 0.212 0.000 2.359 108 G HA2 -0.155 3.805 3.960 0.000 0.000 0.298 108 G HA3 -0.155 3.805 3.960 0.000 0.000 0.298 108 G C 0.272 175.214 174.900 0.069 0.000 1.030 108 G CA 0.534 45.818 45.100 0.307 0.000 1.149 108 G HN 0.395 nan 8.290 nan 0.000 0.512 109 V N -1.991 117.951 119.914 0.046 0.000 3.074 109 V HA 1.024 5.144 4.120 0.000 0.000 0.314 109 V C 1.409 177.557 176.094 0.090 0.000 1.117 109 V CA 0.013 62.318 62.300 0.009 0.000 1.014 109 V CB 1.308 33.122 31.823 -0.015 0.000 1.057 109 V HN 2.369 nan 8.190 nan 0.000 0.438 110 G N 2.084 110.931 108.800 0.078 0.000 2.564 110 G HA2 -0.185 3.775 3.960 0.000 0.000 0.273 110 G HA3 -0.185 3.775 3.960 0.000 0.000 0.273 110 G C -1.001 173.968 174.900 0.114 0.000 1.242 110 G CA 0.272 45.446 45.100 0.125 0.000 0.951 110 G HN 0.937 nan 8.290 nan 0.000 0.564 111 P HA 0.010 nan 4.420 nan 0.000 0.226 111 P C 1.230 178.586 177.300 0.092 0.000 1.146 111 P CA 2.333 65.452 63.100 0.032 0.000 0.773 111 P CB -0.236 31.402 31.700 -0.102 0.000 0.772 112 A N -0.947 121.990 122.820 0.195 0.000 2.308 112 A HA 0.207 4.527 4.320 0.000 0.000 0.217 112 A C 1.260 178.978 177.584 0.223 0.000 1.216 112 A CA -0.037 52.114 52.037 0.190 0.000 0.864 112 A CB -0.532 18.588 19.000 0.200 0.000 0.902 112 A HN 0.097 nan 8.150 nan 0.000 0.499 113 S N 0.768 116.557 115.700 0.148 0.000 2.563 113 S HA 0.264 4.734 4.470 0.000 0.000 0.269 113 S C -0.226 174.501 174.600 0.211 0.000 1.364 113 S CA 0.647 58.894 58.200 0.078 0.000 1.010 113 S CB 0.023 63.214 63.200 -0.015 0.000 0.877 113 S HN 0.727 nan 8.310 nan 0.000 0.549 114 W N -0.986 120.328 121.300 0.024 0.000 3.363 114 W HA 0.574 5.234 4.660 0.000 0.000 0.306 114 W C -2.166 174.359 176.519 0.010 0.000 1.253 114 W CA -0.961 56.397 57.345 0.021 0.000 1.195 114 W CB 0.084 29.560 29.460 0.027 0.000 1.366 114 W HN 0.293 nan 8.180 nan 0.000 0.551 115 V N 2.566 122.629 119.914 0.247 0.000 2.539 115 V HA 0.508 4.628 4.120 0.000 0.000 0.292 115 V C 0.802 177.077 176.094 0.301 0.000 1.045 115 V CA -0.452 61.910 62.300 0.103 0.000 0.945 115 V CB 1.327 33.191 31.823 0.069 0.000 0.993 115 V HN 0.692 nan 8.190 nan 0.000 0.464 116 A N 5.587 128.499 122.820 0.154 0.000 3.048 116 A HA 0.289 4.609 4.320 0.000 0.000 0.264 116 A C 0.753 178.433 177.584 0.160 0.000 1.796 116 A CA -0.208 51.987 52.037 0.263 0.000 1.445 116 A CB -0.725 18.358 19.000 0.138 0.000 1.074 116 A HN 0.835 nan 8.150 nan 0.000 0.621 117 R N 0.365 120.961 120.500 0.159 0.000 2.649 117 R HA 0.340 4.680 4.340 0.000 0.000 0.270 117 R C 0.125 176.471 176.300 0.077 0.000 1.105 117 R CA -0.730 55.427 56.100 0.094 0.000 1.193 117 R CB 0.602 30.952 30.300 0.083 0.000 1.120 117 R HN 0.572 nan 8.270 nan 0.000 0.561 118 R N 0.697 121.230 120.500 0.054 0.000 2.678 118 R HA -0.126 4.214 4.340 0.000 0.000 0.264 118 R C 0.102 176.425 176.300 0.037 0.000 0.995 118 R CA 0.494 56.620 56.100 0.043 0.000 1.098 118 R CB 0.146 30.468 30.300 0.036 0.000 0.949 118 R HN 0.555 nan 8.270 nan 0.000 0.422 119 D N 2.753 123.170 120.400 0.028 0.000 2.894 119 D HA 0.190 4.831 4.640 0.000 0.000 0.248 119 D C -0.763 175.544 176.300 0.012 0.000 1.291 119 D CA 0.038 54.046 54.000 0.013 0.000 0.840 119 D CB -0.055 40.749 40.800 0.007 0.000 1.044 119 D HN 0.238 nan 8.370 nan 0.000 0.484 120 L N -0.013 121.223 121.223 0.021 0.000 2.301 120 L HA 0.650 4.990 4.340 0.000 0.000 0.264 120 L C -2.336 174.553 176.870 0.032 0.000 1.016 120 L CA -2.316 52.539 54.840 0.026 0.000 0.821 120 L CB 2.215 44.293 42.059 0.032 0.000 1.346 120 L HN -0.150 nan 8.230 nan 0.000 0.429 121 P HA 0.219 nan 4.420 nan 0.000 0.287 121 P C -1.273 176.063 177.300 0.060 0.000 1.270 121 P CA -0.686 62.445 63.100 0.052 0.000 0.844 121 P CB 0.901 32.635 31.700 0.058 0.000 1.068 122 E N 1.513 121.755 120.200 0.069 0.000 2.373 122 E HA 0.223 4.573 4.350 0.000 0.000 0.267 122 E C -0.823 175.827 176.600 0.082 0.000 1.032 122 E CA -0.246 56.197 56.400 0.073 0.000 0.889 122 E CB 0.304 30.046 29.700 0.069 0.000 0.984 122 E HN 0.354 nan 8.360 nan 0.000 0.425 123 L N 3.683 124.969 121.223 0.106 0.000 2.329 123 L HA 0.271 4.611 4.340 0.000 0.000 0.279 123 L C 0.001 176.956 176.870 0.142 0.000 1.014 123 L CA -1.235 53.668 54.840 0.104 0.000 0.814 123 L CB 1.500 43.599 42.059 0.066 0.000 1.257 123 L HN 0.640 nan 8.230 nan 0.000 0.424 124 D N 1.342 121.810 120.400 0.112 0.000 2.352 124 D HA 0.009 4.649 4.640 0.000 0.000 0.238 124 D C 1.391 177.778 176.300 0.144 0.000 1.286 124 D CA -0.054 54.013 54.000 0.112 0.000 0.923 124 D CB 0.627 41.504 40.800 0.128 0.000 1.146 124 D HN 0.616 nan 8.370 nan 0.000 0.471 125 G N -1.482 107.341 108.800 0.039 0.000 2.564 125 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 125 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 125 G C 0.963 175.879 174.900 0.027 0.000 1.124 125 G CA 0.723 45.829 45.100 0.009 0.000 0.764 125 G HN 0.707 nan 8.290 nan 0.000 0.550 126 H N -1.538 117.589 119.070 0.095 0.000 2.592 126 H HA 0.326 4.882 4.556 0.000 0.000 0.265 126 H C 2.083 177.153 175.328 -0.429 0.000 0.955 126 H CA 0.195 56.214 56.048 -0.048 0.000 1.175 126 H CB 0.768 30.585 29.762 0.092 0.000 1.433 126 H HN 0.377 nan 8.280 nan 0.000 0.537 127 G N 0.296 108.803 108.800 -0.488 0.000 2.195 127 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 127 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 127 G C -0.098 174.499 174.900 -0.505 0.000 0.990 127 G CA -0.308 44.272 45.100 -0.867 0.000 0.639 127 G HN 0.381 nan 8.290 nan 0.000 0.514 128 H N 0.688 119.714 119.070 -0.073 0.000 2.547 128 H HA 0.371 4.927 4.556 0.000 0.000 0.362 128 H C 0.523 175.841 175.328 -0.015 0.000 1.181 128 H CA -0.423 55.605 56.048 -0.032 0.000 1.376 128 H CB 0.396 30.161 29.762 0.004 0.000 1.488 128 H HN 0.148 nan 8.280 nan 0.000 0.583 129 N N 1.343 120.113 118.700 0.116 0.000 2.412 129 N HA -0.074 4.667 4.740 0.000 0.000 0.258 129 N C 1.336 176.889 175.510 0.072 0.000 1.236 129 N CA 0.186 53.279 53.050 0.073 0.000 0.882 129 N CB 0.928 39.446 38.487 0.050 0.000 1.066 129 N HN 0.572 nan 8.380 nan 0.000 0.465 130 K N 2.409 122.855 120.400 0.076 0.000 2.097 130 K HA 0.055 4.375 4.320 0.000 0.000 0.205 130 K C -0.013 176.619 176.600 0.054 0.000 1.050 130 K CA 0.964 57.293 56.287 0.071 0.000 0.938 130 K CB 0.204 32.752 32.500 0.079 0.000 0.718 130 K HN 0.527 nan 8.250 nan 0.000 0.442 131 I N 1.586 122.209 120.570 0.088 0.000 2.474 131 I HA 0.273 4.444 4.170 0.000 0.000 0.294 131 I C -1.000 175.159 176.117 0.071 0.000 1.005 131 I CA -0.908 60.464 61.300 0.120 0.000 1.113 131 I CB 2.054 40.218 38.000 0.274 0.000 1.289 131 I HN -0.005 nan 8.210 nan 0.000 0.436 132 K N 6.337 126.688 120.400 -0.081 0.000 2.527 132 K HA 0.448 4.768 4.320 0.000 0.000 0.260 132 K C -2.797 173.417 176.600 -0.643 0.000 0.937 132 K CA -1.729 54.343 56.287 -0.359 0.000 0.826 132 K CB 2.399 34.710 32.500 -0.314 0.000 1.359 132 K HN 0.238 nan 8.250 nan 0.000 0.434 133 P HA -0.062 nan 4.420 nan 0.000 0.267 133 P C 0.324 177.292 177.300 -0.552 0.000 1.200 133 P CA 0.057 62.364 63.100 -1.323 0.000 0.772 133 P CB 0.710 31.586 31.700 -1.373 0.000 0.855 134 M N 3.124 122.537 119.600 -0.312 0.000 2.149 134 M HA -0.236 4.244 4.480 0.000 0.000 0.261 134 M C 2.120 178.344 176.300 -0.127 0.000 1.064 134 M CA 2.156 57.361 55.300 -0.158 0.000 1.102 134 M CB -0.412 32.172 32.600 -0.026 0.000 1.369 134 M HN 0.325 nan 8.290 nan 0.000 0.408 135 K N -0.170 120.145 120.400 -0.141 0.000 2.074 135 K HA -0.154 4.166 4.320 0.000 0.000 0.209 135 K C 1.619 178.152 176.600 -0.111 0.000 1.048 135 K CA 1.794 58.023 56.287 -0.097 0.000 0.926 135 K CB -0.743 31.701 32.500 -0.093 0.000 0.713 135 K HN 0.366 nan 8.250 nan 0.000 0.444 136 A N 1.065 123.775 122.820 -0.184 0.000 2.206 136 A HA 0.291 4.611 4.320 0.000 0.000 0.211 136 A C 1.164 178.657 177.584 -0.152 0.000 1.158 136 A CA 0.455 52.390 52.037 -0.169 0.000 0.761 136 A CB -0.183 18.682 19.000 -0.225 0.000 0.801 136 A HN 0.460 nan 8.150 nan 0.000 0.473 137 A N 0.640 123.362 122.820 -0.162 0.000 2.391 137 A HA 0.627 4.947 4.320 0.000 0.000 0.316 137 A C 0.485 178.106 177.584 0.062 0.000 1.381 137 A CA 0.157 52.105 52.037 -0.148 0.000 0.998 137 A CB -0.413 18.347 19.000 -0.400 0.000 1.147 137 A HN 0.957 nan 8.150 nan 0.000 0.545 138 A N 2.287 125.155 122.820 0.081 0.000 2.395 138 A HA 0.544 4.864 4.320 0.000 0.000 0.286 138 A C 1.400 179.112 177.584 0.213 0.000 1.193 138 A CA 0.535 52.638 52.037 0.111 0.000 0.852 138 A CB -0.597 18.428 19.000 0.042 0.000 1.118 138 A HN 2.476 nan 8.150 nan 0.000 0.524 139 G N 1.553 110.468 108.800 0.192 0.000 2.231 139 G HA2 -0.165 3.795 3.960 0.000 0.000 0.206 139 G HA3 -0.165 3.795 3.960 0.000 0.000 0.206 139 G C -0.093 174.880 174.900 0.120 0.000 0.996 139 G CA -0.212 44.958 45.100 0.116 0.000 0.645 139 G HN 0.551 nan 8.290 nan 0.000 0.498 140 F N 3.304 123.318 119.950 0.107 0.000 2.379 140 F HA 0.780 5.307 4.527 0.000 0.000 0.332 140 F C 0.970 176.892 175.800 0.202 0.000 1.096 140 F CA -0.044 58.032 58.000 0.126 0.000 1.105 140 F CB 1.118 40.132 39.000 0.024 0.000 1.189 140 F HN 0.424 nan 8.300 nan 0.000 0.515 141 H N -1.091 118.053 119.070 0.124 0.000 3.003 141 H HA 0.360 4.916 4.556 0.000 0.000 0.327 141 H C -1.724 173.644 175.328 0.066 0.000 1.353 141 H CA -1.197 54.897 56.048 0.076 0.000 1.142 141 H CB 0.373 30.151 29.762 0.026 0.000 1.864 141 H HN 0.275 nan 8.280 nan 0.000 0.529 142 V N 2.825 122.763 119.914 0.039 0.000 2.403 142 V HA 0.028 4.149 4.120 0.000 0.000 0.265 142 V C 1.334 177.410 176.094 -0.029 0.000 1.034 142 V CA 0.728 63.021 62.300 -0.012 0.000 1.036 142 V CB 0.240 32.090 31.823 0.046 0.000 1.032 142 V HN 0.830 nan 8.190 nan 0.000 0.478 143 S N 2.735 118.348 115.700 -0.145 0.000 2.575 143 S HA 0.606 5.077 4.470 0.000 0.000 0.215 143 S C 0.512 175.104 174.600 -0.013 0.000 0.966 143 S CA 0.250 58.405 58.200 -0.076 0.000 0.911 143 S CB 0.236 63.333 63.200 -0.173 0.000 0.780 143 S HN 1.321 nan 8.310 nan 0.000 0.514 144 A N -0.407 122.410 122.820 -0.006 0.000 2.594 144 A HA 0.644 4.964 4.320 0.000 0.000 0.301 144 A C 0.110 177.699 177.584 0.010 0.000 1.022 144 A CA -0.178 51.862 52.037 0.005 0.000 0.738 144 A CB 0.068 19.067 19.000 -0.001 0.000 1.263 144 A HN 1.773 nan 8.150 nan 0.000 0.409 145 G N 0.531 109.340 108.800 0.015 0.000 2.707 145 G HA2 0.393 4.354 3.960 0.000 0.000 0.686 145 G HA3 0.393 4.354 3.960 0.000 0.000 0.686 145 G C -0.416 174.498 174.900 0.023 0.000 1.315 145 G CA -0.082 45.029 45.100 0.018 0.000 0.832 145 G HN 1.900 nan 8.290 nan 0.000 0.573 146 K N 0.444 120.859 120.400 0.025 0.000 2.472 146 K HA 0.204 4.524 4.320 0.000 0.000 0.280 146 K C 0.588 177.209 176.600 0.035 0.000 1.028 146 K CA -0.027 56.278 56.287 0.029 0.000 1.045 146 K CB 0.355 32.873 32.500 0.029 0.000 0.902 146 K HN 0.653 nan 8.250 nan 0.000 0.478 147 N N 6.316 125.039 118.700 0.038 0.000 2.408 147 N HA 0.129 4.869 4.740 0.000 0.000 0.257 147 N C -1.867 173.671 175.510 0.046 0.000 1.064 147 N CA -1.883 51.193 53.050 0.045 0.000 0.952 147 N CB 1.071 39.586 38.487 0.047 0.000 1.093 147 N HN 0.444 nan 8.380 nan 0.000 0.490 148 P HA 0.008 nan 4.420 nan 0.000 0.220 148 P C 0.557 177.891 177.300 0.057 0.000 1.152 148 P CA 0.385 63.518 63.100 0.056 0.000 0.812 148 P CB 0.439 32.178 31.700 0.065 0.000 0.792 149 I N 0.815 121.422 120.570 0.062 0.000 2.943 149 I HA -0.056 4.114 4.170 0.000 0.000 0.296 149 I C 1.694 177.839 176.117 0.046 0.000 1.220 149 I CA 1.616 62.952 61.300 0.060 0.000 1.409 149 I CB -0.760 37.275 38.000 0.059 0.000 1.374 149 I HN 0.261 nan 8.210 nan 0.000 0.545 150 G N 5.123 113.948 108.800 0.042 0.000 2.259 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 150 G C 0.194 175.110 174.900 0.027 0.000 1.001 150 G CA -0.628 44.491 45.100 0.031 0.000 0.627 150 G HN 0.444 nan 8.290 nan 0.000 0.501 151 L N 3.475 124.717 121.223 0.033 0.000 2.426 151 L HA 0.382 4.722 4.340 0.000 0.000 0.271 151 L C -1.456 175.426 176.870 0.021 0.000 1.169 151 L CA -1.596 53.262 54.840 0.029 0.000 0.836 151 L CB 0.729 42.811 42.059 0.038 0.000 1.112 151 L HN 0.089 nan 8.230 nan 0.000 0.465 152 P HA 0.146 nan 4.420 nan 0.000 0.286 152 P C -0.833 176.459 177.300 -0.013 0.000 1.269 152 P CA -0.299 62.795 63.100 -0.010 0.000 0.787 152 P CB 1.540 33.234 31.700 -0.011 0.000 0.920 153 V N 4.967 124.849 119.914 -0.053 0.000 2.509 153 V HA 0.389 4.509 4.120 0.000 0.000 0.284 153 V C 0.978 176.995 176.094 -0.128 0.000 1.047 153 V CA -0.310 61.952 62.300 -0.064 0.000 0.952 153 V CB 0.947 32.726 31.823 -0.074 0.000 0.988 153 V HN 0.593 nan 8.190 nan 0.000 0.469 154 R N 1.759 122.229 120.500 -0.051 0.000 2.832 154 R HA 0.765 5.105 4.340 0.000 0.000 0.271 154 R C -0.093 176.171 176.300 -0.061 0.000 0.996 154 R CA -0.252 55.825 56.100 -0.037 0.000 0.977 154 R CB 2.196 32.558 30.300 0.104 0.000 1.168 154 R HN 0.893 nan 8.270 nan 0.000 0.482 155 G N -0.564 108.230 108.800 -0.010 0.000 3.042 155 G HA2 0.180 4.140 3.960 0.000 0.000 0.278 155 G HA3 0.180 4.140 3.960 0.000 0.000 0.278 155 G C 0.569 175.478 174.900 0.015 0.000 1.371 155 G CA -0.321 44.814 45.100 0.059 0.000 1.009 155 G HN 0.877 nan 8.290 nan 0.000 0.523 156 C N 0.117 119.441 119.300 0.040 0.000 2.369 156 C HA -0.168 4.292 4.460 0.000 0.000 0.273 156 C C 2.091 177.146 174.990 0.108 0.000 1.172 156 C CA 2.293 61.353 59.018 0.070 0.000 1.791 156 C CB -1.003 26.767 27.740 0.049 0.000 2.086 156 C HN 0.732 nan 8.230 nan 0.000 0.459 157 D N 0.454 120.914 120.400 0.099 0.000 2.336 157 D HA 0.023 4.663 4.640 0.000 0.000 0.229 157 D C 1.143 177.496 176.300 0.089 0.000 1.061 157 D CA 0.447 54.499 54.000 0.086 0.000 0.875 157 D CB -0.723 40.121 40.800 0.073 0.000 0.904 157 D HN 0.744 nan 8.370 nan 0.000 0.525 158 L N -0.638 120.660 121.223 0.125 0.000 3.865 158 L HA -0.257 4.083 4.340 0.000 0.000 0.408 158 L C 0.095 177.008 176.870 0.071 0.000 1.209 158 L CA 0.438 55.353 54.840 0.125 0.000 0.940 158 L CB -1.713 40.404 42.059 0.097 0.000 1.971 158 L HN 0.170 nan 8.230 nan 0.000 0.899 159 E N 0.100 120.328 120.200 0.047 0.000 2.339 159 E HA 0.653 5.003 4.350 0.000 0.000 0.262 159 E C -0.212 176.366 176.600 -0.036 0.000 0.934 159 E CA -0.803 55.603 56.400 0.010 0.000 0.802 159 E CB 1.172 30.877 29.700 0.009 0.000 1.275 159 E HN 0.108 nan 8.360 nan 0.000 0.427 160 I N 2.326 122.862 120.570 -0.058 0.000 2.441 160 I HA 0.273 4.443 4.170 0.000 0.000 0.287 160 I C 0.559 176.559 176.117 -0.195 0.000 1.049 160 I CA 0.251 61.485 61.300 -0.110 0.000 1.381 160 I CB 0.769 38.724 38.000 -0.075 0.000 1.409 160 I HN 0.762 nan 8.210 nan 0.000 0.523 161 A N 4.341 126.949 122.820 -0.352 0.000 2.211 161 A HA 0.665 4.985 4.320 0.000 0.000 0.208 161 A C 0.842 178.189 177.584 -0.396 0.000 1.250 161 A CA 0.677 52.380 52.037 -0.556 0.000 0.935 161 A CB 0.428 18.537 19.000 -1.487 0.000 0.982 161 A HN 0.859 nan 8.150 nan 0.000 0.490 162 G N -0.343 108.289 108.800 -0.280 0.000 2.392 162 G HA2 0.457 4.417 3.960 0.000 0.000 0.260 162 G HA3 0.457 4.417 3.960 0.000 0.000 0.260 162 G C -1.628 173.216 174.900 -0.093 0.000 1.226 162 G CA -0.058 44.950 45.100 -0.154 0.000 0.913 162 G HN 0.826 nan 8.290 nan 0.000 0.483 163 K N -0.960 119.413 120.400 -0.045 0.000 2.523 163 K HA 0.713 5.033 4.320 0.000 0.000 0.257 163 K C -0.870 175.741 176.600 0.018 0.000 0.932 163 K CA -0.914 55.366 56.287 -0.012 0.000 0.812 163 K CB 2.210 34.707 32.500 -0.006 0.000 1.326 163 K HN 0.535 nan 8.250 nan 0.000 0.433 164 V N 2.636 122.572 119.914 0.036 0.000 2.740 164 V HA 0.069 4.189 4.120 0.000 0.000 0.303 164 V C 0.909 177.040 176.094 0.062 0.000 1.054 164 V CA 0.097 62.434 62.300 0.062 0.000 1.106 164 V CB 1.006 32.872 31.823 0.071 0.000 0.957 164 V HN 0.786 nan 8.190 nan 0.000 0.486 165 V N -0.996 118.967 119.914 0.082 0.000 3.382 165 V HA 0.566 4.686 4.120 0.000 0.000 0.296 165 V C -0.124 176.026 176.094 0.093 0.000 1.529 165 V CA 0.210 62.555 62.300 0.075 0.000 1.048 165 V CB 0.389 32.252 31.823 0.067 0.000 0.878 165 V HN 0.863 nan 8.190 nan 0.000 0.442 166 D N -0.740 119.737 120.400 0.128 0.000 2.913 166 D HA 0.438 5.078 4.640 0.000 0.000 0.293 166 D C -1.845 174.581 176.300 0.209 0.000 1.238 166 D CA -0.325 53.759 54.000 0.139 0.000 0.738 166 D CB 1.324 42.197 40.800 0.121 0.000 1.254 166 D HN 0.127 nan 8.370 nan 0.000 0.429 167 I N 1.626 122.307 120.570 0.186 0.000 2.468 167 I HA 0.355 4.525 4.170 0.000 0.000 0.285 167 I C -0.808 175.460 176.117 0.252 0.000 1.039 167 I CA -0.682 60.759 61.300 0.236 0.000 1.074 167 I CB 1.292 39.377 38.000 0.142 0.000 1.228 167 I HN 0.256 nan 8.210 nan 0.000 0.436 168 W N 7.011 128.361 121.300 0.084 0.000 2.287 168 W HA 0.480 5.140 4.660 0.000 0.000 0.313 168 W C 0.119 176.674 176.519 0.060 0.000 1.267 168 W CA -0.447 56.945 57.345 0.079 0.000 1.201 168 W CB 0.956 30.509 29.460 0.154 0.000 1.196 168 W HN 0.197 nan 8.180 nan 0.000 0.536 169 V N 0.700 120.682 119.914 0.113 0.000 3.001 169 V HA 0.503 4.623 4.120 0.000 0.000 0.314 169 V C -0.626 175.459 176.094 -0.015 0.000 1.099 169 V CA -1.125 61.194 62.300 0.032 0.000 0.989 169 V CB 2.167 33.953 31.823 -0.062 0.000 1.040 169 V HN 0.470 nan 8.190 nan 0.000 0.434 170 D N 2.720 123.126 120.400 0.009 0.000 2.380 170 D HA 0.250 4.890 4.640 0.000 0.000 0.230 170 D C 1.123 177.413 176.300 -0.018 0.000 1.154 170 D CA -0.357 53.653 54.000 0.017 0.000 0.859 170 D CB 1.210 42.036 40.800 0.044 0.000 1.045 170 D HN 0.490 nan 8.370 nan 0.000 0.495 171 I N 5.921 126.438 120.570 -0.087 0.000 2.113 171 I HA -0.170 4.000 4.170 0.000 0.000 0.238 171 I C -0.458 175.743 176.117 0.141 0.000 1.070 171 I CA 1.012 62.267 61.300 -0.074 0.000 1.332 171 I CB -2.419 35.518 38.000 -0.106 0.000 1.044 171 I HN 0.456 nan 8.210 nan 0.000 0.402 172 P HA -0.156 nan 4.420 nan 0.000 0.220 172 P C 1.034 178.394 177.300 0.101 0.000 1.148 172 P CA 1.565 64.732 63.100 0.113 0.000 0.803 172 P CB -0.060 31.688 31.700 0.080 0.000 0.782 173 E N -0.923 119.331 120.200 0.090 0.000 2.498 173 E HA 0.077 4.427 4.350 0.000 0.000 0.203 173 E C -0.147 176.510 176.600 0.095 0.000 1.013 173 E CA -0.247 56.197 56.400 0.074 0.000 0.927 173 E CB -0.051 29.677 29.700 0.048 0.000 1.012 173 E HN 0.219 nan 8.360 nan 0.000 0.482 174 Q N 0.758 120.654 119.800 0.159 0.000 2.429 174 Q HA -0.203 4.137 4.340 0.000 0.000 0.365 174 Q C -0.750 175.329 176.000 0.131 0.000 1.384 174 Q CA 0.655 56.596 55.803 0.231 0.000 1.089 174 Q CB -0.835 28.024 28.738 0.202 0.000 1.264 174 Q HN 0.333 nan 8.270 nan 0.000 0.342 175 M N 0.084 119.742 119.600 0.097 0.000 2.446 175 M HA 0.593 5.073 4.480 0.000 0.000 0.294 175 M C -0.700 175.629 176.300 0.048 0.000 1.158 175 M CA -0.558 54.775 55.300 0.055 0.000 0.899 175 M CB 1.999 34.615 32.600 0.027 0.000 1.687 175 M HN 0.308 nan 8.290 nan 0.000 0.455 176 A N 2.919 125.761 122.820 0.036 0.000 2.409 176 A HA 0.438 4.758 4.320 0.000 0.000 0.267 176 A C 0.396 177.973 177.584 -0.012 0.000 1.127 176 A CA -0.095 51.967 52.037 0.042 0.000 0.795 176 A CB 0.254 19.280 19.000 0.042 0.000 1.061 176 A HN 1.034 nan 8.150 nan 0.000 0.502 177 R N 1.064 121.554 120.500 -0.016 0.000 2.310 177 R HA 0.288 4.628 4.340 0.000 0.000 0.199 177 R C -0.900 175.096 176.300 -0.506 0.000 0.891 177 R CA 0.577 56.534 56.100 -0.238 0.000 1.060 177 R CB 0.457 30.641 30.300 -0.193 0.000 1.188 177 R HN 0.664 nan 8.270 nan 0.000 0.607 178 F N -0.002 119.996 119.950 0.080 0.000 2.613 178 F HA 0.475 5.002 4.527 0.000 0.000 0.314 178 F C -0.683 175.162 175.800 0.075 0.000 1.075 178 F CA -0.868 57.142 58.000 0.018 0.000 0.945 178 F CB 1.645 40.570 39.000 -0.124 0.000 1.310 178 F HN -0.289 nan 8.300 nan 0.000 0.467 179 L N 1.736 123.107 121.223 0.247 0.000 2.343 179 L HA 0.375 4.715 4.340 0.000 0.000 0.278 179 L C -0.419 176.532 176.870 0.135 0.000 0.996 179 L CA -0.541 54.414 54.840 0.193 0.000 0.831 179 L CB 1.779 43.923 42.059 0.142 0.000 1.232 179 L HN 0.634 nan 8.230 nan 0.000 0.413 180 E N 2.904 123.217 120.200 0.188 0.000 2.257 180 E HA 0.296 4.646 4.350 0.000 0.000 0.278 180 E C -1.250 175.413 176.600 0.104 0.000 1.049 180 E CA -0.368 56.103 56.400 0.119 0.000 0.876 180 E CB 1.139 31.031 29.700 0.321 0.000 1.035 180 E HN 0.268 nan 8.360 nan 0.000 0.419 181 V N 5.089 125.040 119.914 0.063 0.000 2.448 181 V HA 0.183 4.303 4.120 0.000 0.000 0.295 181 V C -0.077 176.040 176.094 0.038 0.000 1.025 181 V CA -0.724 61.613 62.300 0.061 0.000 0.859 181 V CB 1.582 33.456 31.823 0.086 0.000 0.988 181 V HN 0.723 nan 8.190 nan 0.000 0.431 182 E N 4.380 124.596 120.200 0.027 0.000 2.259 182 E HA 0.512 4.862 4.350 0.000 0.000 0.281 182 E C -0.965 175.629 176.600 -0.010 0.000 1.027 182 E CA -0.415 55.992 56.400 0.013 0.000 0.838 182 E CB 0.986 30.695 29.700 0.014 0.000 1.066 182 E HN 0.559 nan 8.360 nan 0.000 0.401 183 L N 3.531 124.748 121.223 -0.011 0.000 2.440 183 L HA 0.281 4.621 4.340 0.000 0.000 0.262 183 L C 1.456 178.310 176.870 -0.027 0.000 1.072 183 L CA -0.799 54.026 54.840 -0.027 0.000 0.798 183 L CB 0.394 42.449 42.059 -0.006 0.000 1.307 183 L HN 0.551 nan 8.230 nan 0.000 0.475 184 K N 1.270 121.650 120.400 -0.033 0.000 2.044 184 K HA -0.226 4.094 4.320 0.000 0.000 0.210 184 K C 1.252 177.843 176.600 -0.015 0.000 1.049 184 K CA 2.214 58.486 56.287 -0.026 0.000 0.927 184 K CB -0.327 32.158 32.500 -0.026 0.000 0.713 184 K HN 0.745 nan 8.250 nan 0.000 0.443 185 D N -1.342 119.051 120.400 -0.011 0.000 2.358 185 D HA 0.052 4.692 4.640 0.000 0.000 0.241 185 D C 1.030 177.325 176.300 -0.008 0.000 1.094 185 D CA 0.822 54.817 54.000 -0.008 0.000 0.907 185 D CB -0.353 40.443 40.800 -0.007 0.000 0.893 185 D HN 0.465 nan 8.370 nan 0.000 0.528 186 G N -0.223 108.573 108.800 -0.008 0.000 2.179 186 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 186 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 186 G C 0.406 175.305 174.900 -0.002 0.000 0.977 186 G CA 0.557 45.655 45.100 -0.004 0.000 0.641 186 G HN 0.870 nan 8.290 nan 0.000 0.533 187 S N -0.245 115.452 115.700 -0.005 0.000 2.672 187 S HA 0.813 5.283 4.470 0.000 0.000 0.276 187 S C 0.184 174.782 174.600 -0.004 0.000 1.207 187 S CA 0.586 58.782 58.200 -0.007 0.000 1.002 187 S CB 2.078 65.268 63.200 -0.017 0.000 0.998 187 S HN 1.544 nan 8.310 nan 0.000 0.542 188 T N -0.616 113.934 114.554 -0.006 0.000 2.932 188 T HA 0.797 5.147 4.350 0.000 0.000 0.289 188 T C -0.614 174.059 174.700 -0.045 0.000 1.039 188 T CA -1.063 61.035 62.100 -0.005 0.000 1.024 188 T CB 1.168 70.051 68.868 0.025 0.000 1.090 188 T HN 0.679 nan 8.240 nan 0.000 0.496 189 R N 0.502 120.971 120.500 -0.052 0.000 2.855 189 R HA 0.618 4.958 4.340 0.000 0.000 0.266 189 R C -1.105 175.100 176.300 -0.159 0.000 1.034 189 R CA -0.924 55.108 56.100 -0.112 0.000 0.944 189 R CB 1.656 31.925 30.300 -0.052 0.000 1.219 189 R HN 0.671 nan 8.270 nan 0.000 0.474 190 L N 1.918 122.987 121.223 -0.256 0.000 2.346 190 L HA 0.603 4.943 4.340 0.000 0.000 0.274 190 L C -0.421 176.400 176.870 -0.081 0.000 1.007 190 L CA -0.802 53.854 54.840 -0.307 0.000 0.818 190 L CB 1.506 43.114 42.059 -0.752 0.000 1.284 190 L HN 0.209 nan 8.230 nan 0.000 0.424 191 L N 3.105 124.387 121.223 0.099 0.000 2.362 191 L HA 0.545 4.885 4.340 0.000 0.000 0.271 191 L C -2.471 174.577 176.870 0.296 0.000 1.002 191 L CA -1.976 52.962 54.840 0.163 0.000 0.818 191 L CB 2.615 44.747 42.059 0.121 0.000 1.298 191 L HN 0.235 nan 8.230 nan 0.000 0.420 192 P HA 0.146 nan 4.420 nan 0.000 0.276 192 P C 0.408 177.661 177.300 -0.078 0.000 1.235 192 P CA -0.394 62.676 63.100 -0.049 0.000 0.772 192 P CB 0.849 32.533 31.700 -0.027 0.000 0.871 193 M N 3.554 123.048 119.600 -0.177 0.000 2.073 193 M HA -0.245 4.235 4.480 0.000 0.000 0.258 193 M C 1.330 177.597 176.300 -0.056 0.000 1.070 193 M CA 2.154 57.403 55.300 -0.086 0.000 1.103 193 M CB -1.129 31.402 32.600 -0.114 0.000 1.321 193 M HN 0.292 nan 8.290 nan 0.000 0.405 194 Q N -1.008 118.741 119.800 -0.085 0.000 2.576 194 Q HA -0.035 4.306 4.340 0.000 0.000 0.218 194 Q C 0.816 176.800 176.000 -0.028 0.000 0.983 194 Q CA 0.866 56.638 55.803 -0.052 0.000 0.920 194 Q CB -0.323 28.377 28.738 -0.064 0.000 0.973 194 Q HN 0.451 nan 8.270 nan 0.000 0.528 195 M N -0.382 119.207 119.600 -0.019 0.000 2.347 195 M HA 0.219 4.699 4.480 0.000 0.000 0.324 195 M C -0.421 175.887 176.300 0.014 0.000 1.028 195 M CA 0.001 55.298 55.300 -0.004 0.000 0.988 195 M CB 0.829 33.425 32.600 -0.008 0.000 1.528 195 M HN -0.026 nan 8.290 nan 0.000 0.550 196 V N -1.176 118.754 119.914 0.027 0.000 2.823 196 V HA 0.622 4.742 4.120 0.000 0.000 0.312 196 V C -0.585 175.547 176.094 0.063 0.000 1.072 196 V CA -1.049 61.282 62.300 0.052 0.000 0.937 196 V CB 2.622 34.484 31.823 0.065 0.000 1.013 196 V HN 0.259 nan 8.190 nan 0.000 0.430 197 K N 3.054 123.513 120.400 0.098 0.000 2.334 197 K HA 0.635 4.955 4.320 0.000 0.000 0.265 197 K C -0.924 175.735 176.600 0.099 0.000 1.039 197 K CA -0.529 55.817 56.287 0.099 0.000 0.920 197 K CB 1.342 33.922 32.500 0.133 0.000 1.160 197 K HN 0.760 nan 8.250 nan 0.000 0.451 198 V N 4.465 124.421 119.914 0.069 0.000 2.614 198 V HA 0.158 4.278 4.120 0.000 0.000 0.291 198 V C 0.007 176.133 176.094 0.053 0.000 1.049 198 V CA -0.165 62.173 62.300 0.062 0.000 1.038 198 V CB 1.019 32.871 31.823 0.049 0.000 0.980 198 V HN 0.808 nan 8.190 nan 0.000 0.481 199 Q N 1.703 121.535 119.800 0.052 0.000 2.456 199 Q HA 0.330 4.670 4.340 0.000 0.000 0.283 199 Q C 1.116 177.136 176.000 0.033 0.000 1.084 199 Q CA -0.170 55.656 55.803 0.038 0.000 0.801 199 Q CB 2.097 30.857 28.738 0.036 0.000 1.434 199 Q HN 0.818 nan 8.270 nan 0.000 0.419 200 S N 1.131 116.845 115.700 0.024 0.000 2.399 200 S HA -0.286 4.184 4.470 0.000 0.000 0.235 200 S C 0.989 175.603 174.600 0.023 0.000 1.063 200 S CA 2.448 60.661 58.200 0.022 0.000 1.070 200 S CB -0.397 62.812 63.200 0.016 0.000 0.904 200 S HN 0.840 nan 8.310 nan 0.000 0.456 201 N N 1.231 119.945 118.700 0.024 0.000 2.159 201 N HA 0.173 4.913 4.740 0.000 0.000 0.217 201 N C 0.093 175.622 175.510 0.030 0.000 1.223 201 N CA -0.205 52.860 53.050 0.024 0.000 0.896 201 N CB 0.192 38.690 38.487 0.018 0.000 1.064 201 N HN 0.865 nan 8.380 nan 0.000 0.518 202 R N -1.320 119.204 120.500 0.040 0.000 2.687 202 R HA 0.507 4.847 4.340 0.000 0.000 0.265 202 R C -2.210 174.135 176.300 0.074 0.000 1.048 202 R CA -0.819 55.312 56.100 0.053 0.000 0.884 202 R CB 0.716 31.052 30.300 0.059 0.000 1.258 202 R HN -0.189 nan 8.270 nan 0.000 0.469 203 V N 2.037 122.000 119.914 0.080 0.000 2.427 203 V HA 0.332 4.452 4.120 0.000 0.000 0.286 203 V C -0.628 175.549 176.094 0.138 0.000 1.034 203 V CA -0.582 61.777 62.300 0.100 0.000 0.893 203 V CB 1.077 32.950 31.823 0.083 0.000 0.982 203 V HN 0.739 nan 8.190 nan 0.000 0.452 204 H N 3.274 122.381 119.070 0.062 0.000 2.457 204 H HA 0.701 5.257 4.556 0.000 0.000 0.335 204 H C -0.996 174.391 175.328 0.098 0.000 1.115 204 H CA -0.418 55.674 56.048 0.074 0.000 1.219 204 H CB 1.826 31.619 29.762 0.052 0.000 1.471 204 H HN 0.393 nan 8.280 nan 0.000 0.491 205 V N 5.987 125.632 119.914 -0.449 0.000 2.349 205 V HA 0.134 4.254 4.120 0.000 0.000 0.284 205 V C 0.571 176.490 176.094 -0.292 0.000 1.014 205 V CA -0.507 61.677 62.300 -0.195 0.000 0.826 205 V CB 1.192 33.061 31.823 0.077 0.000 1.009 205 V HN 0.945 nan 8.190 nan 0.000 0.431 206 N N 3.314 121.943 118.700 -0.118 0.000 2.173 206 N HA -0.077 4.664 4.740 0.000 0.000 0.184 206 N C 2.089 177.581 175.510 -0.030 0.000 1.025 206 N CA 1.168 54.212 53.050 -0.010 0.000 0.852 206 N CB 0.036 38.572 38.487 0.083 0.000 0.998 206 N HN 0.759 nan 8.380 nan 0.000 0.427 207 A N 1.196 123.984 122.820 -0.054 0.000 1.917 207 A HA -0.091 4.229 4.320 0.000 0.000 0.219 207 A C 0.918 178.438 177.584 -0.107 0.000 1.182 207 A CA 1.255 53.245 52.037 -0.079 0.000 0.633 207 A CB -0.592 18.354 19.000 -0.091 0.000 0.819 207 A HN 0.175 nan 8.150 nan 0.000 0.448 208 L N -0.606 120.524 121.223 -0.156 0.000 2.322 208 L HA 0.494 4.834 4.340 0.000 0.000 0.269 208 L C 0.180 177.032 176.870 -0.030 0.000 1.012 208 L CA -0.569 54.157 54.840 -0.189 0.000 0.815 208 L CB 2.062 43.829 42.059 -0.487 0.000 1.295 208 L HN 0.271 nan 8.230 nan 0.000 0.438 209 S N -1.381 114.354 115.700 0.057 0.000 2.537 209 S HA 0.305 4.775 4.470 0.000 0.000 0.301 209 S C 0.885 175.702 174.600 0.360 0.000 1.092 209 S CA -0.111 58.199 58.200 0.184 0.000 1.048 209 S CB 1.739 65.002 63.200 0.106 0.000 1.053 209 S HN 0.791 nan 8.310 nan 0.000 0.501 210 S N 1.879 117.794 115.700 0.357 0.000 2.426 210 S HA -0.397 4.073 4.470 0.000 0.000 0.259 210 S C 1.526 176.315 174.600 0.315 0.000 1.096 210 S CA 2.128 60.497 58.200 0.281 0.000 1.219 210 S CB -1.658 61.575 63.200 0.055 0.000 1.124 210 S HN 0.960 nan 8.310 nan 0.000 0.436 211 D N 2.132 122.643 120.400 0.185 0.000 2.228 211 D HA -0.148 4.492 4.640 0.000 0.000 0.203 211 D C 1.968 178.369 176.300 0.168 0.000 0.988 211 D CA 1.332 55.417 54.000 0.142 0.000 0.864 211 D CB -0.581 40.275 40.800 0.093 0.000 0.928 211 D HN 0.571 nan 8.370 nan 0.000 0.469 212 L N -1.225 120.114 121.223 0.193 0.000 2.341 212 L HA 0.050 4.390 4.340 0.000 0.000 0.214 212 L C 2.292 179.286 176.870 0.207 0.000 1.115 212 L CA 0.002 54.946 54.840 0.173 0.000 0.820 212 L CB -0.384 41.723 42.059 0.080 0.000 0.944 212 L HN -0.173 nan 8.230 nan 0.000 0.452 213 F N 1.001 121.006 119.950 0.092 0.000 2.091 213 F HA -0.314 4.213 4.527 0.000 0.000 0.299 213 F C 2.666 178.468 175.800 0.003 0.000 1.103 213 F CA 1.690 59.725 58.000 0.058 0.000 1.228 213 F CB -0.641 38.372 39.000 0.021 0.000 0.984 213 F HN 0.056 nan 8.300 nan 0.000 0.477 214 A N -0.057 122.875 122.820 0.188 0.000 2.024 214 A HA -0.097 4.223 4.320 0.000 0.000 0.220 214 A C 2.479 180.045 177.584 -0.030 0.000 1.164 214 A CA 1.666 53.740 52.037 0.062 0.000 0.643 214 A CB -1.574 17.458 19.000 0.054 0.000 0.806 214 A HN 0.433 nan 8.150 nan 0.000 0.451 215 G N -0.290 108.497 108.800 -0.021 0.000 2.484 215 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 215 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 215 G C 0.699 175.221 174.900 -0.630 0.000 1.130 215 G CA 0.083 45.097 45.100 -0.144 0.000 0.784 215 G HN 0.510 nan 8.290 nan 0.000 0.543 216 I N 2.235 122.390 120.570 -0.691 0.000 2.828 216 I HA 0.018 4.189 4.170 0.000 0.000 0.292 216 I C -1.924 173.845 176.117 -0.580 0.000 1.206 216 I CA -1.341 59.428 61.300 -0.885 0.000 1.420 216 I CB 0.426 38.194 38.000 -0.387 0.000 1.368 216 I HN -0.043 nan 8.210 nan 0.000 0.556 217 P HA -0.028 nan 4.420 nan 0.000 0.263 217 P C -0.322 176.788 177.300 -0.317 0.000 1.175 217 P CA 0.217 63.081 63.100 -0.393 0.000 0.761 217 P CB 0.344 31.810 31.700 -0.391 0.000 0.794 218 T N 0.937 115.340 114.554 -0.251 0.000 2.943 218 T HA 0.705 5.055 4.350 0.000 0.000 0.284 218 T C 0.533 175.108 174.700 -0.208 0.000 1.015 218 T CA -0.922 61.049 62.100 -0.215 0.000 1.042 218 T CB 0.706 69.481 68.868 -0.156 0.000 1.055 218 T HN 0.298 nan 8.240 nan 0.000 0.500 219 I N -0.962 119.487 120.570 -0.201 0.000 2.918 219 I HA 0.530 4.701 4.170 0.000 0.000 0.316 219 I C 0.746 176.801 176.117 -0.103 0.000 1.001 219 I CA -1.353 59.843 61.300 -0.173 0.000 1.142 219 I CB 1.159 39.033 38.000 -0.210 0.000 1.356 219 I HN 0.559 nan 8.210 nan 0.000 0.524 220 K N 1.320 121.673 120.400 -0.077 0.000 2.074 220 K HA 0.083 4.403 4.320 0.000 0.000 0.214 220 K C 0.923 177.514 176.600 -0.014 0.000 1.029 220 K CA 0.463 56.723 56.287 -0.044 0.000 0.966 220 K CB -0.507 31.970 32.500 -0.038 0.000 0.945 220 K HN 0.650 nan 8.250 nan 0.000 0.453 221 S N 2.306 118.008 115.700 0.005 0.000 2.558 221 S HA 0.016 4.487 4.470 0.000 0.000 0.291 221 S C -1.778 172.870 174.600 0.080 0.000 1.306 221 S CA -1.144 57.076 58.200 0.035 0.000 1.056 221 S CB 0.487 63.712 63.200 0.042 0.000 0.836 221 S HN 0.164 nan 8.310 nan 0.000 0.504 222 P HA 0.160 nan 4.420 nan 0.000 0.262 222 P C 0.280 177.705 177.300 0.207 0.000 1.304 222 P CA 0.184 63.377 63.100 0.155 0.000 0.859 222 P CB -0.115 31.635 31.700 0.084 0.000 1.310 223 T N -2.815 111.824 114.554 0.142 0.000 3.288 223 T HA 0.343 4.693 4.350 0.000 0.000 0.293 223 T C -0.021 174.708 174.700 0.048 0.000 1.008 223 T CA -0.407 61.684 62.100 -0.015 0.000 0.929 223 T CB -0.182 68.646 68.868 -0.066 0.000 1.152 223 T HN 0.308 nan 8.240 nan 0.000 0.517 224 E N -0.251 120.153 120.200 0.340 0.000 2.389 224 E HA 0.504 4.855 4.350 0.000 0.000 0.281 224 E C -1.773 174.980 176.600 0.255 0.000 1.111 224 E CA -1.339 55.268 56.400 0.346 0.000 0.869 224 E CB 1.291 31.073 29.700 0.135 0.000 1.259 224 E HN 0.144 nan 8.360 nan 0.000 0.434 225 V N -0.933 119.078 119.914 0.162 0.000 2.735 225 V HA 0.787 4.907 4.120 0.000 0.000 0.310 225 V C 0.058 176.148 176.094 -0.007 0.000 1.061 225 V CA -0.364 61.908 62.300 -0.045 0.000 0.913 225 V CB 1.199 32.890 31.823 -0.220 0.000 1.005 225 V HN 0.879 nan 8.190 nan 0.000 0.428 226 T N 0.635 115.163 114.554 -0.044 0.000 2.929 226 T HA 0.608 4.958 4.350 0.000 0.000 0.284 226 T C 1.125 175.817 174.700 -0.014 0.000 1.014 226 T CA -0.739 61.353 62.100 -0.014 0.000 1.051 226 T CB 1.578 70.434 68.868 -0.019 0.000 1.028 226 T HN 0.520 nan 8.240 nan 0.000 0.485 227 L N 0.918 122.152 121.223 0.018 0.000 2.103 227 L HA -0.148 4.192 4.340 0.000 0.000 0.215 227 L C 2.494 179.380 176.870 0.026 0.000 1.080 227 L CA 1.189 56.050 54.840 0.034 0.000 0.764 227 L CB -0.864 41.221 42.059 0.043 0.000 0.890 227 L HN 0.587 nan 8.230 nan 0.000 0.435 228 L N -0.049 121.179 121.223 0.009 0.000 2.046 228 L HA -0.188 4.152 4.340 0.000 0.000 0.208 228 L C 2.458 179.266 176.870 -0.103 0.000 1.077 228 L CA 1.754 56.592 54.840 -0.004 0.000 0.747 228 L CB -0.468 41.585 42.059 -0.009 0.000 0.896 228 L HN 0.221 nan 8.230 nan 0.000 0.432 229 E N -0.720 119.400 120.200 -0.132 0.000 2.150 229 E HA -0.196 4.154 4.350 0.000 0.000 0.193 229 E C 1.959 178.442 176.600 -0.195 0.000 0.985 229 E CA 1.153 57.429 56.400 -0.207 0.000 0.814 229 E CB -0.106 29.466 29.700 -0.213 0.000 0.752 229 E HN 0.638 nan 8.360 nan 0.000 0.466 230 E N 0.977 121.112 120.200 -0.108 0.000 2.072 230 E HA -0.183 4.167 4.350 0.000 0.000 0.191 230 E C 1.503 178.124 176.600 0.035 0.000 0.985 230 E CA 1.098 57.487 56.400 -0.019 0.000 0.801 230 E CB -0.030 29.735 29.700 0.108 0.000 0.750 230 E HN 0.169 nan 8.360 nan 0.000 0.452 231 D N 0.517 120.938 120.400 0.034 0.000 2.144 231 D HA -0.092 4.548 4.640 0.000 0.000 0.200 231 D C 1.738 178.073 176.300 0.058 0.000 0.978 231 D CA 1.015 55.074 54.000 0.099 0.000 0.833 231 D CB 0.124 41.033 40.800 0.182 0.000 0.961 231 D HN 0.004 nan 8.370 nan 0.000 0.470 232 K N -0.136 120.164 120.400 -0.167 0.000 2.057 232 K HA -0.017 4.303 4.320 0.000 0.000 0.206 232 K C 2.156 178.655 176.600 -0.167 0.000 1.050 232 K CA 0.611 56.661 56.287 -0.395 0.000 0.935 232 K CB 0.021 32.107 32.500 -0.691 0.000 0.715 232 K HN 0.206 nan 8.250 nan 0.000 0.439 233 I N 0.725 121.207 120.570 -0.147 0.000 2.202 233 I HA -0.343 3.827 4.170 0.000 0.000 0.242 233 I C 2.452 178.603 176.117 0.056 0.000 1.091 233 I CA 0.984 62.228 61.300 -0.094 0.000 1.368 233 I CB -0.327 37.570 38.000 -0.173 0.000 1.058 233 I HN 0.244 nan 8.210 nan 0.000 0.410 234 C N 0.717 120.074 119.300 0.094 0.000 2.462 234 C HA -0.063 4.398 4.460 0.000 0.000 0.278 234 C C 3.016 178.080 174.990 0.122 0.000 1.253 234 C CA 0.941 60.033 59.018 0.123 0.000 1.713 234 C CB -1.736 26.078 27.740 0.124 0.000 2.049 234 C HN 0.659 nan 8.230 nan 0.000 0.477 235 G N -0.933 107.957 108.800 0.150 0.000 2.505 235 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 235 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 235 G C 1.397 176.403 174.900 0.176 0.000 1.145 235 G CA 1.433 46.644 45.100 0.184 0.000 0.761 235 G HN 0.612 nan 8.290 nan 0.000 0.571 236 Y N 1.221 121.551 120.300 0.050 0.000 2.070 236 Y HA -0.181 4.369 4.550 0.000 0.000 0.280 236 Y C 2.956 178.856 175.900 0.001 0.000 1.148 236 Y CA 2.093 60.206 58.100 0.023 0.000 1.125 236 Y CB -0.499 37.935 38.460 -0.043 0.000 0.975 236 Y HN 0.040 nan 8.280 nan 0.000 0.492 237 V N 0.787 120.793 119.914 0.153 0.000 2.282 237 V HA -0.389 3.731 4.120 0.000 0.000 0.249 237 V C 2.684 178.740 176.094 -0.064 0.000 1.057 237 V CA 1.994 64.299 62.300 0.009 0.000 1.032 237 V CB -1.828 30.017 31.823 0.037 0.000 0.645 237 V HN 0.603 nan 8.190 nan 0.000 0.447 238 A N 0.588 123.399 122.820 -0.016 0.000 1.978 238 A HA -0.103 4.217 4.320 0.000 0.000 0.220 238 A C 2.399 179.945 177.584 -0.063 0.000 1.170 238 A CA 1.959 53.978 52.037 -0.029 0.000 0.636 238 A CB -1.138 17.865 19.000 0.005 0.000 0.810 238 A HN 0.560 nan 8.150 nan 0.000 0.448 239 G N -0.662 108.105 108.800 -0.054 0.000 2.422 239 G HA2 0.079 4.039 3.960 0.000 0.000 0.218 239 G HA3 0.079 4.039 3.960 0.000 0.000 0.218 239 G C 1.513 176.358 174.900 -0.092 0.000 1.140 239 G CA 1.118 46.199 45.100 -0.030 0.000 0.775 239 G HN 0.709 nan 8.290 nan 0.000 0.545 240 G N 1.286 109.998 108.800 -0.146 0.000 2.503 240 G HA2 -0.269 3.691 3.960 0.000 0.000 0.221 240 G HA3 -0.269 3.691 3.960 0.000 0.000 0.221 240 G C 1.773 176.604 174.900 -0.115 0.000 1.131 240 G CA 0.943 45.960 45.100 -0.139 0.000 0.756 240 G HN 0.441 nan 8.290 nan 0.000 0.572 241 L N -0.678 120.468 121.223 -0.128 0.000 1.997 241 L HA -0.199 4.142 4.340 0.000 0.000 0.216 241 L C 2.964 179.737 176.870 -0.161 0.000 1.074 241 L CA 2.028 56.797 54.840 -0.119 0.000 0.763 241 L CB -0.359 41.634 42.059 -0.110 0.000 0.890 241 L HN 0.296 nan 8.230 nan 0.000 0.434 242 M N -1.771 117.653 119.600 -0.293 0.000 2.160 242 M HA -0.166 4.314 4.480 0.000 0.000 0.264 242 M C 2.318 178.417 176.300 -0.335 0.000 1.073 242 M CA 1.667 56.724 55.300 -0.404 0.000 1.142 242 M CB -0.001 32.178 32.600 -0.701 0.000 1.358 242 M HN 0.105 nan 8.290 nan 0.000 0.422 243 Y N -0.206 120.056 120.300 -0.064 0.000 2.395 243 Y HA 0.133 4.683 4.550 0.000 0.000 0.293 243 Y C 2.533 178.395 175.900 -0.062 0.000 1.123 243 Y CA 0.711 58.773 58.100 -0.064 0.000 1.227 243 Y CB -1.421 36.988 38.460 -0.086 0.000 1.012 243 Y HN 0.299 nan 8.280 nan 0.000 0.552 244 A N 0.775 123.622 122.820 0.046 0.000 1.917 244 A HA -0.160 4.160 4.320 0.000 0.000 0.219 244 A C 2.553 180.154 177.584 0.028 0.000 1.182 244 A CA 2.082 54.129 52.037 0.017 0.000 0.633 244 A CB -1.311 17.678 19.000 -0.019 0.000 0.819 244 A HN 0.440 nan 8.150 nan 0.000 0.448 245 A N -0.251 122.579 122.820 0.017 0.000 1.698 245 A HA -0.258 4.062 4.320 0.000 0.000 0.304 245 A C -0.028 177.572 177.584 0.027 0.000 3.354 245 A CA 2.200 54.248 52.037 0.018 0.000 0.884 245 A CB -2.856 16.155 19.000 0.019 0.000 0.798 245 A HN 0.561 nan 8.150 nan 0.000 0.543 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.119 63.100 0.032 0.000 0.800 246 P CB 0.000 31.721 31.700 0.034 0.000 0.726