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 1rzz_1_T 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 LMYAAPKRKS VVAAML 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 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.010 54.000 0.017 0.000 0.868 11 D CB 0.000 40.811 40.800 0.019 0.000 0.688 12 L N 3.670 124.907 121.223 0.024 0.000 2.012 12 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 12 L C 2.286 179.178 176.870 0.037 0.000 1.073 12 L CA 2.730 57.587 54.840 0.028 0.000 0.748 12 L CB -1.157 40.912 42.059 0.018 0.000 0.891 12 L HN 0.628 nan 8.230 nan 0.000 0.431 13 A N -1.200 121.638 122.820 0.031 0.000 1.940 13 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 13 A C 2.418 180.040 177.584 0.064 0.000 1.176 13 A CA 1.938 53.996 52.037 0.035 0.000 0.631 13 A CB -0.594 18.420 19.000 0.024 0.000 0.814 13 A HN 0.549 nan 8.150 nan 0.000 0.446 14 S N -0.663 115.079 115.700 0.070 0.000 2.383 14 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 14 S C 1.845 176.537 174.600 0.153 0.000 1.026 14 S CA 1.319 59.580 58.200 0.101 0.000 0.981 14 S CB -0.372 62.867 63.200 0.065 0.000 0.818 14 S HN 0.535 nan 8.310 nan 0.000 0.472 15 L N 2.003 123.302 121.223 0.127 0.000 2.056 15 L HA 0.044 4.383 4.340 -0.001 0.000 0.207 15 L C 2.288 179.279 176.870 0.203 0.000 1.078 15 L CA 1.798 56.748 54.840 0.182 0.000 0.749 15 L CB -1.004 41.126 42.059 0.119 0.000 0.901 15 L HN 0.222 nan 8.230 nan 0.000 0.433 16 A N -0.312 122.584 122.820 0.127 0.000 1.877 16 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 16 A C 2.289 179.950 177.584 0.128 0.000 1.186 16 A CA 2.102 54.196 52.037 0.095 0.000 0.620 16 A CB -1.009 18.014 19.000 0.039 0.000 0.822 16 A HN 0.490 nan 8.150 nan 0.000 0.443 17 I N -1.793 118.865 120.570 0.145 0.000 2.315 17 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 17 I C 2.186 178.499 176.117 0.326 0.000 1.117 17 I CA 1.465 62.871 61.300 0.176 0.000 1.404 17 I CB -0.508 37.607 38.000 0.191 0.000 1.071 17 I HN 0.498 nan 8.210 nan 0.000 0.419 18 Y N 0.686 121.122 120.300 0.227 0.000 2.163 18 Y HA -0.202 4.346 4.550 -0.002 0.000 0.288 18 Y C 2.547 178.586 175.900 0.231 0.000 1.136 18 Y CA 1.951 60.204 58.100 0.254 0.000 1.147 18 Y CB -0.746 37.807 38.460 0.156 0.000 0.987 18 Y HN 0.169 nan 8.280 nan 0.000 0.509 19 S N 0.250 115.964 115.700 0.022 0.000 2.383 19 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 19 S C 1.760 176.348 174.600 -0.021 0.000 1.026 19 S CA 1.191 59.337 58.200 -0.091 0.000 0.981 19 S CB -0.822 62.398 63.200 0.032 0.000 0.818 19 S HN 0.590 nan 8.310 nan 0.000 0.472 20 F N 0.952 120.859 119.950 -0.072 0.000 2.134 20 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 20 F C 1.705 177.465 175.800 -0.068 0.000 1.097 20 F CA 1.149 59.088 58.000 -0.103 0.000 1.264 20 F CB -0.442 38.399 39.000 -0.266 0.000 1.001 20 F HN 0.229 nan 8.300 nan 0.000 0.479 21 W N 0.100 121.391 121.300 -0.014 0.000 2.402 21 W HA -0.182 4.477 4.660 -0.001 0.000 0.286 21 W C 2.169 178.569 176.519 -0.198 0.000 1.221 21 W CA 0.219 57.505 57.345 -0.098 0.000 1.257 21 W CB -0.189 29.282 29.460 0.019 0.000 1.120 21 W HN -0.028 nan 8.180 nan 0.000 0.551 22 I N -0.810 119.742 120.570 -0.029 0.000 2.315 22 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 22 I C 2.140 178.213 176.117 -0.073 0.000 1.117 22 I CA 1.372 62.614 61.300 -0.098 0.000 1.404 22 I CB -1.776 36.102 38.000 -0.203 0.000 1.071 22 I HN 0.009 nan 8.210 nan 0.000 0.419 23 F N 1.775 121.563 119.950 -0.270 0.000 2.084 23 F HA -0.224 4.302 4.527 -0.001 0.000 0.296 23 F C 2.381 178.001 175.800 -0.300 0.000 1.111 23 F CA 1.353 59.178 58.000 -0.291 0.000 1.224 23 F CB -0.626 38.151 39.000 -0.371 0.000 0.991 23 F HN -0.029 nan 8.300 nan 0.000 0.471 24 L N 1.196 122.057 121.223 -0.604 0.000 2.013 24 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 24 L C 2.476 179.194 176.870 -0.254 0.000 1.073 24 L CA 2.289 56.816 54.840 -0.522 0.000 0.753 24 L CB -1.564 40.257 42.059 -0.398 0.000 0.890 24 L HN 0.244 nan 8.230 nan 0.000 0.432 25 A N -0.931 121.826 122.820 -0.104 0.000 1.940 25 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 25 A C 2.319 179.893 177.584 -0.016 0.000 1.176 25 A CA 1.621 53.655 52.037 -0.006 0.000 0.631 25 A CB -1.443 17.569 19.000 0.019 0.000 0.814 25 A HN 0.553 nan 8.150 nan 0.000 0.446 26 G N -0.534 108.192 108.800 -0.123 0.000 2.403 26 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.216 26 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.216 26 G C 1.453 176.308 174.900 -0.075 0.000 1.154 26 G CA 0.994 46.049 45.100 -0.075 0.000 0.784 26 G HN 0.460 nan 8.290 nan 0.000 0.538 27 L N 0.847 121.855 121.223 -0.358 0.000 2.046 27 L HA 0.079 4.418 4.340 -0.001 0.000 0.208 27 L C 2.643 179.495 176.870 -0.030 0.000 1.077 27 L CA 1.391 56.048 54.840 -0.305 0.000 0.747 27 L CB -0.373 41.305 42.059 -0.634 0.000 0.896 27 L HN 0.255 nan 8.230 nan 0.000 0.432 28 I N -1.746 118.794 120.570 -0.051 0.000 2.179 28 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 28 I C 2.404 178.511 176.117 -0.017 0.000 1.088 28 I CA 1.620 62.905 61.300 -0.024 0.000 1.357 28 I CB -0.583 37.430 38.000 0.021 0.000 1.051 28 I HN 0.326 nan 8.210 nan 0.000 0.409 29 Y N 0.983 121.296 120.300 0.021 0.000 2.151 29 Y HA -0.391 4.158 4.550 -0.001 0.000 0.284 29 Y C 2.600 178.502 175.900 0.004 0.000 1.166 29 Y CA 1.958 60.137 58.100 0.131 0.000 1.163 29 Y CB -0.665 37.908 38.460 0.190 0.000 0.974 29 Y HN 0.265 nan 8.280 nan 0.000 0.511 30 Y N -0.023 120.247 120.300 -0.050 0.000 2.163 30 Y HA -0.218 4.331 4.550 -0.002 0.000 0.288 30 Y C 2.011 177.784 175.900 -0.212 0.000 1.136 30 Y CA 1.918 59.940 58.100 -0.130 0.000 1.147 30 Y CB -0.672 37.753 38.460 -0.059 0.000 0.987 30 Y HN 0.159 nan 8.280 nan 0.000 0.509 31 L N -0.054 120.906 121.223 -0.437 0.000 2.027 31 L HA -0.216 4.123 4.340 -0.001 0.000 0.206 31 L C 2.622 179.184 176.870 -0.513 0.000 1.074 31 L CA 1.708 56.241 54.840 -0.511 0.000 0.745 31 L CB -0.764 41.152 42.059 -0.239 0.000 0.898 31 L HN 0.237 nan 8.230 nan 0.000 0.433 32 Q N 0.428 119.895 119.800 -0.555 0.000 2.077 32 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 32 Q C 2.196 177.808 176.000 -0.647 0.000 0.989 32 Q CA 2.998 58.381 55.803 -0.699 0.000 0.853 32 Q CB -0.650 27.322 28.738 -1.276 0.000 0.907 32 Q HN 0.617 nan 8.270 nan 0.000 0.418 33 T N -1.721 112.440 114.554 -0.654 0.000 2.746 33 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 33 T C 1.629 176.071 174.700 -0.430 0.000 1.039 33 T CA 1.285 63.080 62.100 -0.508 0.000 1.142 33 T CB -0.418 68.165 68.868 -0.475 0.000 0.866 33 T HN 0.189 nan 8.240 nan 0.000 0.444 34 E N 1.889 121.797 120.200 -0.487 0.000 2.118 34 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 34 E C 1.620 178.045 176.600 -0.291 0.000 0.992 34 E CA 0.747 56.907 56.400 -0.400 0.000 0.804 34 E CB -0.478 28.896 29.700 -0.543 0.000 0.741 34 E HN 0.609 nan 8.360 nan 0.000 0.458 35 N N -0.061 118.448 118.700 -0.319 0.000 2.413 35 N HA 0.048 4.787 4.740 -0.001 0.000 0.207 35 N C 0.594 175.953 175.510 -0.253 0.000 1.206 35 N CA 0.177 53.087 53.050 -0.233 0.000 0.832 35 N CB 0.173 38.529 38.487 -0.218 0.000 1.037 35 N HN 0.202 nan 8.380 nan 0.000 0.467 36 M N -0.726 118.680 119.600 -0.323 0.000 2.416 36 M HA 0.195 4.674 4.480 -0.001 0.000 0.337 36 M C 0.975 177.160 176.300 -0.193 0.000 1.074 36 M CA -0.074 54.952 55.300 -0.458 0.000 0.968 36 M CB 0.666 32.824 32.600 -0.736 0.000 1.472 36 M HN -0.092 nan 8.290 nan 0.000 0.539 37 R N 0.905 121.343 120.500 -0.104 0.000 2.323 37 R HA 0.097 4.436 4.340 -0.001 0.000 0.198 37 R C -0.280 176.042 176.300 0.037 0.000 0.988 37 R CA 0.723 56.806 56.100 -0.029 0.000 1.041 37 R CB 0.189 30.480 30.300 -0.015 0.000 0.926 37 R HN 0.388 nan 8.270 nan 0.000 0.476 38 E N -1.253 118.990 120.200 0.071 0.000 2.352 38 E HA 0.261 4.611 4.350 -0.001 0.000 0.280 38 E C -0.207 176.500 176.600 0.177 0.000 0.930 38 E CA -0.092 56.368 56.400 0.100 0.000 0.765 38 E CB 2.105 31.845 29.700 0.066 0.000 1.219 38 E HN 0.092 nan 8.360 nan 0.000 0.434 39 G N 1.246 110.116 108.800 0.116 0.000 2.225 39 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 39 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 39 G C -0.452 174.420 174.900 -0.048 0.000 0.988 39 G CA 0.251 45.376 45.100 0.041 0.000 0.625 39 G HN 0.381 nan 8.290 nan 0.000 0.527 40 Y N 0.897 121.186 120.300 -0.018 0.000 2.528 40 Y HA 0.630 5.179 4.550 -0.002 0.000 0.335 40 Y C -1.757 174.137 175.900 -0.010 0.000 1.093 40 Y CA -2.364 55.727 58.100 -0.014 0.000 1.134 40 Y CB 0.987 39.437 38.460 -0.016 0.000 1.253 40 Y HN -0.030 nan 8.280 nan 0.000 0.478 41 P HA 0.168 nan 4.420 nan 0.000 0.272 41 P C -0.638 176.623 177.300 -0.065 0.000 1.240 41 P CA -0.365 62.799 63.100 0.107 0.000 0.791 41 P CB 0.562 32.306 31.700 0.075 0.000 0.978 42 L N 0.793 121.938 121.223 -0.131 0.000 2.472 42 L HA 0.238 4.577 4.340 -0.001 0.000 0.260 42 L C 0.886 177.696 176.870 -0.100 0.000 1.209 42 L CA 0.250 54.967 54.840 -0.205 0.000 0.817 42 L CB -0.008 41.934 42.059 -0.195 0.000 1.106 42 L HN 0.416 nan 8.230 nan 0.000 0.479 43 E N 0.303 120.444 120.200 -0.099 0.000 2.392 43 E HA 0.348 4.697 4.350 -0.001 0.000 0.269 43 E C -1.181 175.392 176.600 -0.046 0.000 0.924 43 E CA -0.954 55.411 56.400 -0.058 0.000 0.784 43 E CB 1.760 31.427 29.700 -0.055 0.000 1.292 43 E HN 0.490 nan 8.360 nan 0.000 0.447 44 N N 1.058 119.745 118.700 -0.022 0.000 2.445 44 N HA 0.042 4.781 4.740 -0.001 0.000 0.264 44 N C 0.440 175.952 175.510 0.003 0.000 1.227 44 N CA -0.019 53.028 53.050 -0.005 0.000 0.963 44 N CB 0.657 39.148 38.487 0.007 0.000 1.188 44 N HN 0.516 nan 8.380 nan 0.000 0.491 45 E N 0.092 120.310 120.200 0.029 0.000 2.396 45 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 45 E C 0.645 177.304 176.600 0.099 0.000 1.023 45 E CA 0.767 57.207 56.400 0.067 0.000 0.857 45 E CB -0.022 29.778 29.700 0.168 0.000 0.775 45 E HN 0.569 nan 8.360 nan 0.000 0.525 46 D N -0.663 119.772 120.400 0.058 0.000 2.348 46 D HA -0.039 4.600 4.640 -0.001 0.000 0.211 46 D C 1.423 177.737 176.300 0.024 0.000 0.998 46 D CA 0.971 54.998 54.000 0.044 0.000 0.873 46 D CB 0.537 41.353 40.800 0.027 0.000 0.925 46 D HN 0.227 nan 8.370 nan 0.000 0.524 47 G N 0.704 109.510 108.800 0.010 0.000 2.201 47 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.212 47 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.212 47 G C 0.502 175.398 174.900 -0.007 0.000 0.994 47 G CA 0.322 45.419 45.100 -0.004 0.000 0.644 47 G HN 0.692 nan 8.290 nan 0.000 0.508 48 T N -0.456 114.096 114.554 -0.003 0.000 2.899 48 T HA 0.621 4.970 4.350 -0.001 0.000 0.284 48 T C -2.666 172.030 174.700 -0.006 0.000 1.004 48 T CA -1.716 60.383 62.100 -0.002 0.000 1.043 48 T CB 2.068 70.937 68.868 0.002 0.000 1.013 48 T HN 0.015 nan 8.240 nan 0.000 0.518 49 P HA 0.272 nan 4.420 nan 0.000 0.260 49 P C -0.265 177.034 177.300 -0.002 0.000 1.185 49 P CA 0.010 63.109 63.100 -0.002 0.000 0.763 49 P CB -0.025 31.678 31.700 0.006 0.000 0.776 50 A N 4.082 126.897 122.820 -0.008 0.000 2.406 50 A HA 0.421 4.740 4.320 -0.001 0.000 0.243 50 A C 1.564 179.151 177.584 0.005 0.000 1.082 50 A CA 0.493 52.527 52.037 -0.005 0.000 0.786 50 A CB -0.081 18.909 19.000 -0.017 0.000 1.029 50 A HN 0.550 nan 8.150 nan 0.000 0.495 51 A N 1.063 123.888 122.820 0.007 0.000 1.843 51 A HA 0.004 4.323 4.320 -0.001 0.000 0.213 51 A C 1.303 178.896 177.584 0.015 0.000 1.202 51 A CA 1.060 53.103 52.037 0.011 0.000 0.607 51 A CB -0.450 18.555 19.000 0.009 0.000 0.847 51 A HN 0.822 nan 8.150 nan 0.000 0.445 52 N N 0.605 119.314 118.700 0.015 0.000 2.420 52 N HA 0.074 4.813 4.740 -0.001 0.000 0.262 52 N C 0.043 175.574 175.510 0.034 0.000 1.144 52 N CA 0.015 53.077 53.050 0.021 0.000 0.952 52 N CB 0.971 39.468 38.487 0.017 0.000 1.081 52 N HN 0.309 nan 8.380 nan 0.000 0.480 53 Q N 2.392 122.223 119.800 0.052 0.000 2.378 53 Q HA 0.240 4.579 4.340 -0.001 0.000 0.229 53 Q C 0.641 176.721 176.000 0.133 0.000 0.882 53 Q CA 0.209 56.069 55.803 0.094 0.000 0.936 53 Q CB 0.617 29.413 28.738 0.097 0.000 1.092 53 Q HN 0.890 nan 8.270 nan 0.000 0.535 54 G N 1.735 110.587 108.800 0.086 0.000 2.555 54 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.686 54 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.686 54 G C -2.156 172.753 174.900 0.014 0.000 1.275 54 G CA -0.278 44.872 45.100 0.084 0.000 0.871 54 G HN 0.007 nan 8.290 nan 0.000 0.603 55 P HA 0.171 nan 4.420 nan 0.000 0.233 55 P C 0.161 177.266 177.300 -0.325 0.000 1.167 55 P CA 0.661 63.602 63.100 -0.265 0.000 0.770 55 P CB 0.070 31.512 31.700 -0.429 0.000 0.837 56 F N 3.636 123.603 119.950 0.027 0.000 2.391 56 F HA 0.364 4.892 4.527 0.001 0.000 0.359 56 F C -1.664 174.089 175.800 -0.078 0.000 1.122 56 F CA -2.910 55.061 58.000 -0.049 0.000 1.120 56 F CB 0.495 39.391 39.000 -0.174 0.000 1.142 56 F HN -0.102 nan 8.300 nan 0.000 0.483 57 P HA 0.186 nan 4.420 nan 0.000 0.278 57 P C -0.343 176.942 177.300 -0.024 0.000 1.238 57 P CA -0.401 62.728 63.100 0.048 0.000 0.794 57 P CB 1.373 33.121 31.700 0.080 0.000 0.955 58 L N 4.051 125.257 121.223 -0.028 0.000 2.543 58 L HA 0.073 4.412 4.340 -0.001 0.000 0.285 58 L C -1.174 175.656 176.870 -0.068 0.000 1.236 58 L CA -1.141 53.657 54.840 -0.070 0.000 0.871 58 L CB -0.370 41.677 42.059 -0.021 0.000 1.121 58 L HN 0.352 nan 8.230 nan 0.000 0.501 59 P HA 0.069 nan 4.420 nan 0.000 0.274 59 P C -1.027 176.242 177.300 -0.051 0.000 1.256 59 P CA -0.643 62.404 63.100 -0.089 0.000 0.795 59 P CB 0.779 32.398 31.700 -0.136 0.000 1.038 60 K N 1.923 122.302 120.400 -0.035 0.000 2.350 60 K HA 0.195 4.514 4.320 -0.001 0.000 0.279 60 K C -1.823 174.750 176.600 -0.045 0.000 1.027 60 K CA -1.662 54.609 56.287 -0.027 0.000 0.969 60 K CB -0.112 32.380 32.500 -0.013 0.000 0.954 60 K HN 0.341 nan 8.250 nan 0.000 0.474 61 P HA -0.071 nan 4.420 nan 0.000 0.266 61 P C -1.437 175.809 177.300 -0.090 0.000 1.193 61 P CA 0.371 63.436 63.100 -0.058 0.000 0.770 61 P CB 0.487 32.164 31.700 -0.039 0.000 0.836 62 K N -0.004 120.310 120.400 -0.142 0.000 2.443 62 K HA 0.723 5.042 4.320 -0.001 0.000 0.251 62 K C -1.162 175.270 176.600 -0.280 0.000 0.972 62 K CA -0.865 55.287 56.287 -0.226 0.000 0.833 62 K CB 1.525 33.831 32.500 -0.324 0.000 1.317 62 K HN 0.192 nan 8.250 nan 0.000 0.441 63 T N 1.990 116.366 114.554 -0.296 0.000 2.847 63 T HA 0.418 4.767 4.350 -0.001 0.000 0.291 63 T C -1.250 173.315 174.700 -0.224 0.000 0.998 63 T CA -0.550 61.419 62.100 -0.217 0.000 0.967 63 T CB 0.080 68.897 68.868 -0.085 0.000 0.954 63 T HN 0.338 nan 8.240 nan 0.000 0.441 64 F N 2.659 122.608 119.950 -0.003 0.000 2.410 64 F HA 0.463 4.990 4.527 -0.001 0.000 0.348 64 F C 0.802 176.598 175.800 -0.007 0.000 1.106 64 F CA -1.261 56.736 58.000 -0.006 0.000 1.163 64 F CB 0.510 39.507 39.000 -0.005 0.000 1.129 64 F HN 0.398 nan 8.300 nan 0.000 0.516 65 I N 5.335 126.011 120.570 0.176 0.000 2.281 65 I HA 0.064 4.234 4.170 -0.001 0.000 0.293 65 I C -0.220 175.938 176.117 0.069 0.000 1.085 65 I CA -0.473 60.881 61.300 0.090 0.000 1.257 65 I CB 0.166 38.195 38.000 0.049 0.000 1.430 65 I HN 0.247 nan 8.210 nan 0.000 0.489 66 L N 8.290 129.549 121.223 0.061 0.000 2.543 66 L HA 0.051 4.390 4.340 -0.001 0.000 0.285 66 L C -1.892 174.967 176.870 -0.019 0.000 1.236 66 L CA -0.691 54.164 54.840 0.025 0.000 0.871 66 L CB -0.476 41.606 42.059 0.038 0.000 1.121 66 L HN 0.258 nan 8.230 nan 0.000 0.501 67 P HA 0.114 nan 4.420 nan 0.000 0.272 67 P C -0.079 177.111 177.300 -0.184 0.000 1.230 67 P CA -0.011 62.940 63.100 -0.249 0.000 0.788 67 P CB 0.279 31.755 31.700 -0.373 0.000 0.949 68 H N 0.438 119.507 119.070 -0.002 0.000 2.921 68 H HA -0.196 4.359 4.556 -0.001 0.000 0.281 68 H C 1.075 176.403 175.328 0.001 0.000 1.165 68 H CA 1.177 57.223 56.048 -0.005 0.000 1.151 68 H CB -2.165 27.590 29.762 -0.010 0.000 1.311 68 H HN 0.912 nan 8.280 nan 0.000 0.361 69 G N 0.437 109.269 108.800 0.054 0.000 2.221 69 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.265 69 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.265 69 G C 0.894 175.825 174.900 0.053 0.000 1.041 69 G CA 0.480 45.607 45.100 0.046 0.000 0.807 69 G HN 0.603 nan 8.290 nan 0.000 0.502 70 R N 0.052 120.589 120.500 0.061 0.000 2.404 70 R HA 0.397 4.736 4.340 -0.001 0.000 0.236 70 R C 1.709 178.036 176.300 0.045 0.000 1.044 70 R CA 0.769 56.903 56.100 0.057 0.000 1.133 70 R CB -0.276 30.066 30.300 0.069 0.000 1.142 70 R HN 1.380 nan 8.270 nan 0.000 0.512 71 G N 0.476 109.299 108.800 0.039 0.000 2.464 71 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 71 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 71 G C -0.349 174.578 174.900 0.044 0.000 1.186 71 G CA -0.328 44.795 45.100 0.038 0.000 1.010 71 G HN 0.314 nan 8.290 nan 0.000 0.585 72 T N -2.345 112.240 114.554 0.051 0.000 2.868 72 T HA 0.684 5.033 4.350 -0.001 0.000 0.306 72 T C -1.123 173.627 174.700 0.084 0.000 1.224 72 T CA -0.304 61.837 62.100 0.068 0.000 1.012 72 T CB 2.137 71.034 68.868 0.049 0.000 1.221 72 T HN 1.904 nan 8.240 nan 0.000 0.499 73 L N 1.708 123.010 121.223 0.132 0.000 2.381 73 L HA 0.693 5.032 4.340 -0.001 0.000 0.274 73 L C -1.194 175.757 176.870 0.135 0.000 0.988 73 L CA -0.237 54.695 54.840 0.154 0.000 0.824 73 L CB 1.782 43.974 42.059 0.221 0.000 1.263 73 L HN 1.050 nan 8.230 nan 0.000 0.410 74 T N 5.004 119.605 114.554 0.077 0.000 2.786 74 T HA 0.607 4.956 4.350 -0.001 0.000 0.283 74 T C -0.368 174.350 174.700 0.029 0.000 0.992 74 T CA -0.390 61.722 62.100 0.019 0.000 0.954 74 T CB 1.551 70.420 68.868 0.002 0.000 0.934 74 T HN 0.504 nan 8.240 nan 0.000 0.440 75 V N 2.196 122.112 119.914 0.003 0.000 2.789 75 V HA 0.846 4.965 4.120 -0.001 0.000 0.311 75 V C -2.825 173.253 176.094 -0.025 0.000 1.073 75 V CA -3.014 59.298 62.300 0.020 0.000 0.921 75 V CB 2.111 33.984 31.823 0.083 0.000 1.009 75 V HN 0.536 nan 8.190 nan 0.000 0.426 76 P HA 0.646 nan 4.420 nan 0.000 0.276 76 P C -0.107 177.204 177.300 0.018 0.000 1.252 76 P CA 0.254 63.362 63.100 0.013 0.000 0.802 76 P CB 1.974 33.679 31.700 0.009 0.000 1.035 77 G N 0.354 109.172 108.800 0.031 0.000 2.706 77 G HA2 0.559 4.518 3.960 -0.001 0.000 0.307 77 G HA3 0.559 4.518 3.960 -0.001 0.000 0.307 77 G C -3.011 171.906 174.900 0.029 0.000 1.307 77 G CA -0.995 44.121 45.100 0.027 0.000 0.790 77 G HN 0.287 nan 8.290 nan 0.000 0.503 78 P HA 0.321 nan 4.420 nan 0.000 0.269 78 P C -0.604 176.707 177.300 0.020 0.000 1.209 78 P CA -0.155 62.957 63.100 0.020 0.000 0.776 78 P CB 0.860 32.570 31.700 0.017 0.000 0.876 79 E N 1.391 121.599 120.200 0.013 0.000 2.328 79 E HA 0.021 4.370 4.350 -0.001 0.000 0.265 79 E C 0.910 177.513 176.600 0.005 0.000 1.057 79 E CA 0.290 56.694 56.400 0.006 0.000 0.916 79 E CB 0.098 29.794 29.700 -0.007 0.000 0.993 79 E HN 0.388 nan 8.360 nan 0.000 0.446 80 S N 3.308 119.014 115.700 0.010 0.000 2.368 80 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 80 S C 0.870 175.471 174.600 0.002 0.000 1.030 80 S CA 0.823 59.031 58.200 0.013 0.000 0.999 80 S CB -0.431 62.783 63.200 0.023 0.000 0.844 80 S HN 0.680 nan 8.310 nan 0.000 0.459 81 E N 2.689 122.881 120.200 -0.013 0.000 2.729 81 E HA -0.097 4.252 4.350 -0.001 0.000 0.246 81 E C 0.058 176.637 176.600 -0.036 0.000 0.984 81 E CA 0.722 57.099 56.400 -0.038 0.000 0.951 81 E CB 0.204 29.866 29.700 -0.063 0.000 0.914 81 E HN 0.688 nan 8.360 nan 0.000 0.509 82 D N 3.831 124.212 120.400 -0.033 0.000 2.486 82 D HA -0.027 4.612 4.640 -0.001 0.000 0.243 82 D C 0.163 176.446 176.300 -0.029 0.000 1.146 82 D CA -0.310 53.677 54.000 -0.022 0.000 0.821 82 D CB -0.067 40.731 40.800 -0.002 0.000 1.201 82 D HN 0.412 nan 8.370 nan 0.000 0.525 83 R N 1.515 121.987 120.500 -0.048 0.000 2.811 83 R HA 0.417 4.756 4.340 -0.001 0.000 0.265 83 R C -2.356 173.903 176.300 -0.069 0.000 1.026 83 R CA -0.881 55.189 56.100 -0.051 0.000 1.142 83 R CB -1.095 29.140 30.300 -0.108 0.000 1.027 83 R HN -0.169 nan 8.270 nan 0.000 0.465 84 P HA 0.121 nan 4.420 nan 0.000 0.271 84 P C -0.763 176.496 177.300 -0.067 0.000 1.218 84 P CA -0.174 62.903 63.100 -0.038 0.000 0.780 84 P CB 0.536 32.230 31.700 -0.010 0.000 0.901 85 I N 1.904 122.441 120.570 -0.054 0.000 2.371 85 I HA 0.242 4.412 4.170 -0.001 0.000 0.282 85 I C 0.570 176.672 176.117 -0.026 0.000 1.031 85 I CA -1.246 60.019 61.300 -0.059 0.000 1.180 85 I CB 0.519 38.488 38.000 -0.053 0.000 1.336 85 I HN 0.351 nan 8.210 nan 0.000 0.467 86 A N 8.398 131.203 122.820 -0.026 0.000 3.065 86 A HA 0.463 4.782 4.320 -0.001 0.000 0.262 86 A C 0.163 177.746 177.584 -0.002 0.000 1.901 86 A CA 0.333 52.362 52.037 -0.012 0.000 1.475 86 A CB -0.594 18.399 19.000 -0.012 0.000 0.984 86 A HN 0.684 nan 8.150 nan 0.000 0.618 87 L N -0.483 120.749 121.223 0.015 0.000 2.409 87 L HA 0.865 5.204 4.340 -0.001 0.000 0.255 87 L C -0.140 176.749 176.870 0.031 0.000 1.027 87 L CA -0.804 54.062 54.840 0.043 0.000 0.834 87 L CB 2.361 44.478 42.059 0.096 0.000 1.426 87 L HN 0.349 nan 8.230 nan 0.000 0.411 88 A N 0.821 123.642 122.820 0.002 0.000 2.547 88 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 88 A C -0.907 176.535 177.584 -0.236 0.000 1.056 88 A CA -0.701 51.282 52.037 -0.089 0.000 0.688 88 A CB 1.536 20.498 19.000 -0.064 0.000 1.282 88 A HN 0.719 nan 8.150 nan 0.000 0.400 89 R N 0.145 120.386 120.500 -0.433 0.000 2.862 89 R HA 0.171 4.510 4.340 -0.001 0.000 0.267 89 R C 0.524 176.674 176.300 -0.251 0.000 0.995 89 R CA 0.961 56.722 56.100 -0.564 0.000 1.140 89 R CB 0.257 30.335 30.300 -0.370 0.000 1.031 89 R HN 0.703 nan 8.270 nan 0.000 0.459 90 T N -1.100 113.353 114.554 -0.169 0.000 3.111 90 T HA 0.420 4.770 4.350 -0.001 0.000 0.284 90 T C -0.987 173.617 174.700 -0.161 0.000 0.983 90 T CA 0.354 62.394 62.100 -0.100 0.000 0.900 90 T CB 0.403 69.265 68.868 -0.010 0.000 1.132 90 T HN 0.721 nan 8.240 nan 0.000 0.531 91 A N -0.515 122.198 122.820 -0.179 0.000 2.599 91 A HA 0.580 4.899 4.320 -0.001 0.000 0.294 91 A C 0.516 178.013 177.584 -0.145 0.000 1.055 91 A CA -0.411 51.475 52.037 -0.252 0.000 0.683 91 A CB 0.353 19.001 19.000 -0.586 0.000 1.278 91 A HN -0.023 nan 8.150 nan 0.000 0.412 92 V N 0.641 120.480 119.914 -0.125 0.000 2.809 92 V HA -0.013 4.106 4.120 -0.001 0.000 0.256 92 V C 1.642 177.725 176.094 -0.018 0.000 1.080 92 V CA 1.980 64.243 62.300 -0.062 0.000 1.102 92 V CB -0.303 31.487 31.823 -0.054 0.000 0.705 92 V HN 0.866 nan 8.190 nan 0.000 0.475 93 S N -0.086 115.599 115.700 -0.026 0.000 2.584 93 S HA 0.104 4.573 4.470 -0.001 0.000 0.270 93 S C 0.185 174.907 174.600 0.204 0.000 1.346 93 S CA -0.451 57.803 58.200 0.089 0.000 1.018 93 S CB 0.467 63.742 63.200 0.127 0.000 0.899 93 S HN 0.438 nan 8.310 nan 0.000 0.542 94 E N 0.715 121.037 120.200 0.202 0.000 2.283 94 E HA 0.416 4.765 4.350 -0.001 0.000 0.267 94 E C 0.858 177.576 176.600 0.196 0.000 1.045 94 E CA 0.507 57.016 56.400 0.182 0.000 0.884 94 E CB 1.115 30.873 29.700 0.097 0.000 1.106 94 E HN 1.068 nan 8.360 nan 0.000 0.408 95 G N 1.380 110.249 108.800 0.116 0.000 2.160 95 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 95 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 95 G C -0.319 174.482 174.900 -0.165 0.000 1.022 95 G CA 0.010 45.090 45.100 -0.034 0.000 0.741 95 G HN 0.274 nan 8.290 nan 0.000 0.508 96 F N -0.109 119.885 119.950 0.074 0.000 2.556 96 F HA 0.643 5.169 4.527 -0.002 0.000 0.327 96 F C -1.793 174.102 175.800 0.158 0.000 1.059 96 F CA -2.408 55.642 58.000 0.083 0.000 0.953 96 F CB 1.676 40.712 39.000 0.061 0.000 1.227 96 F HN -0.140 nan 8.300 nan 0.000 0.478 97 P HA 0.075 nan 4.420 nan 0.000 0.269 97 P C -1.317 176.209 177.300 0.376 0.000 1.209 97 P CA 0.159 63.416 63.100 0.262 0.000 0.776 97 P CB 0.271 32.080 31.700 0.181 0.000 0.876 98 H N 0.671 119.776 119.070 0.058 0.000 2.638 98 H HA 0.482 5.037 4.556 -0.002 0.000 0.303 98 H C -0.033 175.314 175.328 0.032 0.000 1.034 98 H CA -1.072 54.999 56.048 0.038 0.000 1.225 98 H CB 1.283 31.058 29.762 0.021 0.000 1.394 98 H HN 0.475 nan 8.280 nan 0.000 0.477 99 A N 5.298 128.182 122.820 0.106 0.000 2.386 99 A HA 0.272 4.591 4.320 -0.001 0.000 0.248 99 A C -2.315 175.295 177.584 0.043 0.000 1.082 99 A CA -1.353 50.725 52.037 0.068 0.000 0.789 99 A CB 0.033 19.056 19.000 0.038 0.000 1.025 99 A HN 0.432 nan 8.150 nan 0.000 0.490 100 P HA 0.141 nan 4.420 nan 0.000 0.271 100 P C 0.866 178.154 177.300 -0.020 0.000 1.220 100 P CA 0.282 63.374 63.100 -0.013 0.000 0.768 100 P CB 0.867 32.528 31.700 -0.066 0.000 0.848 101 T N -0.288 114.254 114.554 -0.020 0.000 3.067 101 T HA 0.242 4.591 4.350 -0.001 0.000 0.257 101 T C 0.985 175.670 174.700 -0.025 0.000 1.105 101 T CA 0.772 62.860 62.100 -0.019 0.000 1.104 101 T CB -0.210 68.650 68.868 -0.014 0.000 0.925 101 T HN 0.421 nan 8.240 nan 0.000 0.498 102 G N 0.416 109.195 108.800 -0.035 0.000 3.310 102 G HA2 0.443 4.402 3.960 -0.001 0.000 0.174 102 G HA3 0.443 4.402 3.960 -0.001 0.000 0.174 102 G C -1.636 173.223 174.900 -0.069 0.000 1.097 102 G CA -0.358 44.719 45.100 -0.038 0.000 0.795 102 G HN 0.200 nan 8.290 nan 0.000 0.670 103 D N 1.391 121.752 120.400 -0.066 0.000 2.380 103 D HA 0.340 4.979 4.640 -0.001 0.000 0.230 103 D C -0.970 175.244 176.300 -0.144 0.000 1.154 103 D CA -2.229 51.705 54.000 -0.109 0.000 0.859 103 D CB 1.815 42.583 40.800 -0.054 0.000 1.045 103 D HN -0.048 nan 8.370 nan 0.000 0.495 104 P HA -0.215 nan 4.420 nan 0.000 0.217 104 P C 1.684 178.889 177.300 -0.158 0.000 1.148 104 P CA 1.003 63.922 63.100 -0.303 0.000 0.828 104 P CB 0.246 31.515 31.700 -0.717 0.000 0.783 105 M N 0.121 119.607 119.600 -0.189 0.000 2.067 105 M HA -0.130 4.349 4.480 -0.001 0.000 0.260 105 M C 2.113 178.521 176.300 0.179 0.000 1.069 105 M CA 1.897 57.188 55.300 -0.014 0.000 1.117 105 M CB -1.351 31.207 32.600 -0.071 0.000 1.334 105 M HN 0.034 nan 8.290 nan 0.000 0.407 106 K N -0.109 120.370 120.400 0.131 0.000 2.155 106 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 106 K C 1.458 178.156 176.600 0.163 0.000 1.052 106 K CA 0.981 57.359 56.287 0.153 0.000 0.948 106 K CB -0.111 32.440 32.500 0.086 0.000 0.728 106 K HN 0.352 nan 8.250 nan 0.000 0.448 107 D N 0.011 120.476 120.400 0.108 0.000 2.277 107 D HA -0.031 4.608 4.640 -0.001 0.000 0.208 107 D C 0.823 177.209 176.300 0.143 0.000 0.962 107 D CA 0.931 54.992 54.000 0.102 0.000 0.865 107 D CB 0.150 40.963 40.800 0.022 0.000 0.939 107 D HN 0.358 nan 8.370 nan 0.000 0.510 108 G N 1.203 110.120 108.800 0.194 0.000 2.368 108 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.290 108 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.290 108 G C 0.169 175.042 174.900 -0.044 0.000 1.098 108 G CA 0.408 45.618 45.100 0.184 0.000 1.073 108 G HN 0.444 nan 8.290 nan 0.000 0.511 109 V N -2.225 117.702 119.914 0.022 0.000 3.040 109 V HA 1.016 5.135 4.120 -0.001 0.000 0.312 109 V C 1.346 177.493 176.094 0.088 0.000 1.115 109 V CA 0.288 62.589 62.300 0.001 0.000 0.998 109 V CB 1.460 33.278 31.823 -0.009 0.000 1.042 109 V HN 2.406 nan 8.190 nan 0.000 0.433 110 G N 3.122 111.961 108.800 0.065 0.000 2.547 110 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.271 110 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.271 110 G C -1.497 173.446 174.900 0.072 0.000 1.209 110 G CA 0.351 45.509 45.100 0.096 0.000 0.959 110 G HN 0.857 nan 8.290 nan 0.000 0.563 111 P HA 0.265 nan 4.420 nan 0.000 0.234 111 P C 1.183 178.512 177.300 0.048 0.000 1.167 111 P CA 2.087 65.177 63.100 -0.015 0.000 0.763 111 P CB -0.017 31.590 31.700 -0.155 0.000 0.835 112 A N -1.516 121.391 122.820 0.145 0.000 2.387 112 A HA 0.241 4.560 4.320 -0.001 0.000 0.234 112 A C 0.897 178.595 177.584 0.190 0.000 1.253 112 A CA 0.006 52.142 52.037 0.166 0.000 0.894 112 A CB -0.449 18.673 19.000 0.203 0.000 0.963 112 A HN 0.038 nan 8.150 nan 0.000 0.508 113 S N 1.493 117.257 115.700 0.107 0.000 2.573 113 S HA 0.314 4.783 4.470 -0.001 0.000 0.277 113 S C -0.171 174.514 174.600 0.141 0.000 1.346 113 S CA 0.143 58.358 58.200 0.024 0.000 1.034 113 S CB 0.102 63.278 63.200 -0.041 0.000 0.879 113 S HN 0.670 nan 8.310 nan 0.000 0.528 114 W N -0.260 121.058 121.300 0.031 0.000 3.062 114 W HA 0.719 5.378 4.660 -0.001 0.000 0.336 114 W C -1.959 174.570 176.519 0.017 0.000 1.224 114 W CA -1.068 56.292 57.345 0.026 0.000 1.159 114 W CB 0.392 29.870 29.460 0.030 0.000 1.454 114 W HN 0.278 nan 8.180 nan 0.000 0.569 115 V N 1.969 122.098 119.914 0.358 0.000 2.667 115 V HA 0.530 4.649 4.120 -0.001 0.000 0.308 115 V C 0.491 176.829 176.094 0.407 0.000 1.048 115 V CA -0.823 61.596 62.300 0.199 0.000 0.928 115 V CB 1.412 33.301 31.823 0.110 0.000 1.004 115 V HN 0.704 nan 8.190 nan 0.000 0.444 116 A N 5.130 128.115 122.820 0.276 0.000 2.981 116 A HA 0.334 4.653 4.320 -0.001 0.000 0.280 116 A C 0.641 178.334 177.584 0.182 0.000 1.743 116 A CA -0.115 52.120 52.037 0.331 0.000 1.430 116 A CB -0.670 18.467 19.000 0.229 0.000 1.085 116 A HN 0.808 nan 8.150 nan 0.000 0.597 117 R N 0.438 121.037 120.500 0.166 0.000 2.583 117 R HA 0.306 4.645 4.340 -0.001 0.000 0.268 117 R C 0.633 176.977 176.300 0.073 0.000 1.101 117 R CA -0.847 55.312 56.100 0.099 0.000 1.180 117 R CB 0.746 31.098 30.300 0.086 0.000 1.128 117 R HN 0.712 nan 8.270 nan 0.000 0.568 118 R N 1.450 121.982 120.500 0.054 0.000 2.504 118 R HA -0.139 4.200 4.340 -0.001 0.000 0.291 118 R C -0.428 175.889 176.300 0.029 0.000 0.974 118 R CA 0.345 56.470 56.100 0.041 0.000 1.077 118 R CB 0.185 30.508 30.300 0.038 0.000 0.926 118 R HN 0.498 nan 8.270 nan 0.000 0.407 119 D N 5.370 125.781 120.400 0.019 0.000 2.934 119 D HA 0.160 4.799 4.640 -0.001 0.000 0.237 119 D C -0.805 175.496 176.300 0.001 0.000 1.158 119 D CA 0.130 54.129 54.000 -0.001 0.000 0.971 119 D CB -0.206 40.588 40.800 -0.011 0.000 1.123 119 D HN 0.360 nan 8.370 nan 0.000 0.467 120 L N 1.283 122.512 121.223 0.010 0.000 2.434 120 L HA 0.515 4.854 4.340 -0.001 0.000 0.260 120 L C -2.327 174.554 176.870 0.020 0.000 0.983 120 L CA -2.223 52.624 54.840 0.013 0.000 0.820 120 L CB 2.943 45.013 42.059 0.018 0.000 1.361 120 L HN 0.001 nan 8.230 nan 0.000 0.410 121 P HA 0.083 nan 4.420 nan 0.000 0.275 121 P C -0.970 176.350 177.300 0.034 0.000 1.227 121 P CA -0.315 62.806 63.100 0.036 0.000 0.781 121 P CB 1.188 32.910 31.700 0.036 0.000 0.906 122 E N 1.960 122.190 120.200 0.050 0.000 2.360 122 E HA 0.265 4.614 4.350 -0.001 0.000 0.269 122 E C -0.929 175.690 176.600 0.032 0.000 1.022 122 E CA -0.046 56.383 56.400 0.049 0.000 0.887 122 E CB -0.000 29.737 29.700 0.062 0.000 0.990 122 E HN 0.197 nan 8.360 nan 0.000 0.426 123 L N 4.085 125.316 121.223 0.014 0.000 2.331 123 L HA 0.339 4.679 4.340 -0.001 0.000 0.275 123 L C 0.027 176.915 176.870 0.029 0.000 1.022 123 L CA -0.658 54.146 54.840 -0.059 0.000 0.812 123 L CB 1.390 43.259 42.059 -0.317 0.000 1.257 123 L HN 0.678 nan 8.230 nan 0.000 0.435 124 D N 0.570 120.992 120.400 0.036 0.000 2.440 124 D HA 0.214 4.853 4.640 -0.001 0.000 0.269 124 D C 1.264 177.635 176.300 0.119 0.000 1.249 124 D CA -0.009 54.041 54.000 0.084 0.000 1.055 124 D CB 0.108 40.970 40.800 0.104 0.000 1.104 124 D HN 0.536 nan 8.370 nan 0.000 0.561 125 G N -1.947 106.847 108.800 -0.009 0.000 2.470 125 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 125 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 125 G C 0.914 175.773 174.900 -0.070 0.000 1.121 125 G CA 0.519 45.574 45.100 -0.075 0.000 0.766 125 G HN 0.565 nan 8.290 nan 0.000 0.553 126 H N -0.091 119.075 119.070 0.160 0.000 2.517 126 H HA 0.237 4.792 4.556 -0.001 0.000 0.282 126 H C 2.024 177.284 175.328 -0.114 0.000 1.023 126 H CA 0.195 56.304 56.048 0.101 0.000 1.169 126 H CB 0.124 30.022 29.762 0.228 0.000 1.454 126 H HN 0.381 nan 8.280 nan 0.000 0.556 127 G N 1.262 109.991 108.800 -0.118 0.000 2.153 127 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 127 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 127 G C -0.023 174.643 174.900 -0.391 0.000 0.994 127 G CA 0.008 44.856 45.100 -0.421 0.000 0.698 127 G HN 0.469 nan 8.290 nan 0.000 0.521 128 H N -0.074 118.965 119.070 -0.051 0.000 2.525 128 H HA 0.361 4.916 4.556 -0.001 0.000 0.340 128 H C 0.433 175.736 175.328 -0.041 0.000 1.168 128 H CA -0.896 55.137 56.048 -0.025 0.000 1.247 128 H CB 0.871 30.650 29.762 0.029 0.000 1.568 128 H HN 0.098 nan 8.280 nan 0.000 0.536 129 N N 1.581 120.338 118.700 0.096 0.000 2.411 129 N HA -0.078 4.661 4.740 -0.001 0.000 0.261 129 N C 1.313 176.850 175.510 0.046 0.000 1.248 129 N CA 0.264 53.339 53.050 0.042 0.000 0.885 129 N CB 0.846 39.346 38.487 0.023 0.000 1.062 129 N HN 0.580 nan 8.380 nan 0.000 0.471 130 K N 2.619 123.047 120.400 0.047 0.000 2.097 130 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 130 K C 0.037 176.654 176.600 0.029 0.000 1.049 130 K CA 0.982 57.297 56.287 0.047 0.000 0.933 130 K CB 0.181 32.715 32.500 0.057 0.000 0.717 130 K HN 0.537 nan 8.250 nan 0.000 0.442 131 I N 1.371 121.979 120.570 0.063 0.000 2.441 131 I HA 0.281 4.450 4.170 -0.001 0.000 0.295 131 I C -0.775 175.339 176.117 -0.005 0.000 0.994 131 I CA -0.830 60.526 61.300 0.095 0.000 1.144 131 I CB 1.991 40.168 38.000 0.294 0.000 1.314 131 I HN -0.039 nan 8.210 nan 0.000 0.445 132 K N 5.521 125.818 120.400 -0.171 0.000 2.527 132 K HA 0.468 4.787 4.320 -0.001 0.000 0.260 132 K C -2.809 173.352 176.600 -0.732 0.000 0.937 132 K CA -1.790 54.229 56.287 -0.447 0.000 0.826 132 K CB 2.551 34.846 32.500 -0.341 0.000 1.359 132 K HN 0.149 nan 8.250 nan 0.000 0.434 133 P HA 0.082 nan 4.420 nan 0.000 0.269 133 P C 0.332 177.332 177.300 -0.501 0.000 1.209 133 P CA -0.041 62.380 63.100 -1.130 0.000 0.776 133 P CB 0.562 31.688 31.700 -0.958 0.000 0.876 134 M N 3.806 123.230 119.600 -0.293 0.000 2.159 134 M HA -0.205 4.274 4.480 -0.001 0.000 0.263 134 M C 1.816 178.066 176.300 -0.084 0.000 1.063 134 M CA 1.785 57.003 55.300 -0.137 0.000 1.110 134 M CB -0.298 32.291 32.600 -0.019 0.000 1.374 134 M HN 0.241 nan 8.290 nan 0.000 0.411 135 K N -0.238 120.106 120.400 -0.093 0.000 2.211 135 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 135 K C 1.223 177.778 176.600 -0.074 0.000 1.047 135 K CA 1.638 57.891 56.287 -0.056 0.000 0.935 135 K CB -0.398 32.072 32.500 -0.049 0.000 0.728 135 K HN 0.379 nan 8.250 nan 0.000 0.452 136 A N 0.595 123.331 122.820 -0.139 0.000 2.387 136 A HA 0.446 4.765 4.320 -0.001 0.000 0.234 136 A C 0.714 178.227 177.584 -0.118 0.000 1.253 136 A CA 0.038 51.996 52.037 -0.131 0.000 0.894 136 A CB 0.275 19.165 19.000 -0.182 0.000 0.963 136 A HN 0.366 nan 8.150 nan 0.000 0.508 137 A N 0.938 123.698 122.820 -0.100 0.000 2.444 137 A HA 0.649 4.968 4.320 -0.001 0.000 0.332 137 A C 0.650 178.333 177.584 0.165 0.000 1.430 137 A CA 0.107 52.118 52.037 -0.043 0.000 0.975 137 A CB -0.633 18.217 19.000 -0.250 0.000 1.147 137 A HN 1.135 nan 8.150 nan 0.000 0.524 138 A N 1.777 124.667 122.820 0.117 0.000 2.561 138 A HA 0.433 4.753 4.320 -0.001 0.000 0.251 138 A C 1.689 179.362 177.584 0.148 0.000 1.062 138 A CA 0.992 53.089 52.037 0.099 0.000 0.761 138 A CB -0.636 18.384 19.000 0.033 0.000 0.986 138 A HN 2.586 nan 8.150 nan 0.000 0.510 139 G N 1.717 110.565 108.800 0.081 0.000 2.253 139 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.251 139 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.251 139 G C 0.100 175.030 174.900 0.049 0.000 0.998 139 G CA 0.373 45.473 45.100 0.000 0.000 0.621 139 G HN 0.717 nan 8.290 nan 0.000 0.524 140 F N 3.378 123.386 119.950 0.098 0.000 2.443 140 F HA 0.634 5.160 4.527 -0.001 0.000 0.353 140 F C 1.193 177.118 175.800 0.209 0.000 1.101 140 F CA 0.540 58.623 58.000 0.138 0.000 1.226 140 F CB 0.772 39.790 39.000 0.030 0.000 1.140 140 F HN 0.467 nan 8.300 nan 0.000 0.557 141 H N -0.264 118.888 119.070 0.136 0.000 2.981 141 H HA 0.429 4.984 4.556 -0.001 0.000 0.327 141 H C -1.600 173.775 175.328 0.078 0.000 1.342 141 H CA -1.272 54.826 56.048 0.083 0.000 1.123 141 H CB 0.375 30.155 29.762 0.030 0.000 1.851 141 H HN 0.272 nan 8.280 nan 0.000 0.531 142 V N 2.459 122.389 119.914 0.027 0.000 2.470 142 V HA 0.064 4.183 4.120 -0.001 0.000 0.276 142 V C 1.302 177.346 176.094 -0.083 0.000 1.040 142 V CA 0.865 63.145 62.300 -0.034 0.000 1.008 142 V CB 0.916 32.759 31.823 0.034 0.000 0.990 142 V HN 0.912 nan 8.190 nan 0.000 0.477 143 S N 3.239 118.840 115.700 -0.165 0.000 2.511 143 S HA 0.615 5.084 4.470 -0.001 0.000 0.214 143 S C 0.446 175.030 174.600 -0.026 0.000 0.997 143 S CA 0.297 58.428 58.200 -0.114 0.000 0.908 143 S CB 0.559 63.638 63.200 -0.201 0.000 0.803 143 S HN 1.216 nan 8.310 nan 0.000 0.504 144 A N -0.257 122.551 122.820 -0.020 0.000 2.599 144 A HA 0.725 5.044 4.320 -0.001 0.000 0.294 144 A C 0.158 177.744 177.584 0.004 0.000 1.055 144 A CA -0.191 51.845 52.037 -0.002 0.000 0.683 144 A CB 0.452 19.449 19.000 -0.005 0.000 1.278 144 A HN 1.754 nan 8.150 nan 0.000 0.412 145 G N 0.225 109.031 108.800 0.011 0.000 2.746 145 G HA2 0.350 4.310 3.960 -0.001 0.000 0.685 145 G HA3 0.350 4.310 3.960 -0.001 0.000 0.685 145 G C -0.428 174.484 174.900 0.020 0.000 1.350 145 G CA -0.053 45.056 45.100 0.014 0.000 0.837 145 G HN 1.843 nan 8.290 nan 0.000 0.564 146 K N 0.601 121.014 120.400 0.023 0.000 2.412 146 K HA 0.273 4.592 4.320 -0.001 0.000 0.284 146 K C 0.624 177.243 176.600 0.032 0.000 1.046 146 K CA -0.270 56.033 56.287 0.027 0.000 0.999 146 K CB 0.400 32.916 32.500 0.027 0.000 0.941 146 K HN 0.612 nan 8.250 nan 0.000 0.474 147 N N 6.484 125.205 118.700 0.035 0.000 2.431 147 N HA 0.048 4.787 4.740 -0.001 0.000 0.265 147 N C -1.773 173.764 175.510 0.046 0.000 1.184 147 N CA -1.699 51.377 53.050 0.042 0.000 0.943 147 N CB 0.973 39.487 38.487 0.045 0.000 1.080 147 N HN 0.498 nan 8.380 nan 0.000 0.477 148 P HA -0.035 nan 4.420 nan 0.000 0.222 148 P C 0.567 177.903 177.300 0.060 0.000 1.153 148 P CA 0.504 63.639 63.100 0.057 0.000 0.798 148 P CB 0.405 32.144 31.700 0.066 0.000 0.796 149 I N 0.662 121.270 120.570 0.064 0.000 2.845 149 I HA 0.004 4.173 4.170 -0.001 0.000 0.290 149 I C 1.652 177.799 176.117 0.051 0.000 1.202 149 I CA 1.559 62.898 61.300 0.064 0.000 1.406 149 I CB -0.551 37.489 38.000 0.066 0.000 1.383 149 I HN 0.231 nan 8.210 nan 0.000 0.549 150 G N 5.126 113.955 108.800 0.047 0.000 2.218 150 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 150 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 150 G C 0.168 175.086 174.900 0.031 0.000 0.994 150 G CA -0.624 44.498 45.100 0.036 0.000 0.637 150 G HN 0.441 nan 8.290 nan 0.000 0.505 151 L N 3.006 124.250 121.223 0.036 0.000 2.417 151 L HA 0.409 4.748 4.340 -0.001 0.000 0.268 151 L C -1.357 175.528 176.870 0.025 0.000 1.158 151 L CA -1.864 52.995 54.840 0.032 0.000 0.819 151 L CB 0.836 42.919 42.059 0.040 0.000 1.112 151 L HN 0.039 nan 8.230 nan 0.000 0.458 152 P HA 0.136 nan 4.420 nan 0.000 0.277 152 P C -1.063 176.236 177.300 -0.001 0.000 1.240 152 P CA -0.301 62.798 63.100 -0.002 0.000 0.798 152 P CB 1.494 33.191 31.700 -0.006 0.000 0.979 153 V N 3.150 123.041 119.914 -0.039 0.000 2.384 153 V HA 0.408 4.527 4.120 -0.001 0.000 0.287 153 V C 0.683 176.702 176.094 -0.124 0.000 1.020 153 V CA -0.610 61.662 62.300 -0.047 0.000 0.850 153 V CB 1.159 32.958 31.823 -0.041 0.000 0.987 153 V HN 0.538 nan 8.190 nan 0.000 0.436 154 R N 2.628 123.098 120.500 -0.050 0.000 2.532 154 R HA 0.699 5.038 4.340 -0.001 0.000 0.295 154 R C 0.280 176.508 176.300 -0.119 0.000 0.968 154 R CA -0.266 55.802 56.100 -0.053 0.000 0.916 154 R CB 1.752 32.113 30.300 0.102 0.000 1.124 154 R HN 0.884 nan 8.270 nan 0.000 0.463 155 G N 0.572 109.310 108.800 -0.103 0.000 2.502 155 G HA2 0.169 4.129 3.960 -0.001 0.000 0.305 155 G HA3 0.169 4.129 3.960 -0.001 0.000 0.305 155 G C 1.015 175.897 174.900 -0.030 0.000 1.190 155 G CA -0.523 44.566 45.100 -0.018 0.000 0.933 155 G HN 0.984 nan 8.290 nan 0.000 0.503 156 C N -0.380 118.917 119.300 -0.005 0.000 2.409 156 C HA -0.028 4.431 4.460 -0.001 0.000 0.288 156 C C 1.634 176.687 174.990 0.105 0.000 1.395 156 C CA 0.872 59.934 59.018 0.074 0.000 1.792 156 C CB -0.850 26.929 27.740 0.064 0.000 1.847 156 C HN 0.675 nan 8.230 nan 0.000 0.534 157 D N 0.826 121.273 120.400 0.078 0.000 2.328 157 D HA 0.018 4.657 4.640 -0.001 0.000 0.226 157 D C 1.201 177.538 176.300 0.063 0.000 1.066 157 D CA 0.065 54.104 54.000 0.065 0.000 0.861 157 D CB -0.647 40.185 40.800 0.053 0.000 0.912 157 D HN 0.694 nan 8.370 nan 0.000 0.521 158 L N -0.995 120.283 121.223 0.092 0.000 4.232 158 L HA -0.199 4.140 4.340 -0.001 0.000 0.415 158 L C -0.375 176.522 176.870 0.045 0.000 1.168 158 L CA 0.884 55.780 54.840 0.093 0.000 0.966 158 L CB -1.380 40.723 42.059 0.073 0.000 2.052 158 L HN 0.143 nan 8.230 nan 0.000 0.887 159 E N 0.267 120.476 120.200 0.016 0.000 2.212 159 E HA 0.560 4.909 4.350 -0.001 0.000 0.270 159 E C 0.152 176.711 176.600 -0.068 0.000 0.956 159 E CA -0.857 55.532 56.400 -0.019 0.000 0.825 159 E CB 2.028 31.715 29.700 -0.020 0.000 1.167 159 E HN 0.145 nan 8.360 nan 0.000 0.400 160 I N 1.658 122.181 120.570 -0.078 0.000 2.471 160 I HA 0.041 4.210 4.170 -0.001 0.000 0.286 160 I C 1.038 177.028 176.117 -0.213 0.000 1.079 160 I CA 0.204 61.428 61.300 -0.127 0.000 1.398 160 I CB 0.954 38.906 38.000 -0.080 0.000 1.403 160 I HN 0.574 nan 8.210 nan 0.000 0.530 161 A N 4.834 127.421 122.820 -0.389 0.000 2.197 161 A HA 0.629 4.948 4.320 -0.001 0.000 0.210 161 A C 0.894 178.228 177.584 -0.417 0.000 1.180 161 A CA 0.655 52.332 52.037 -0.600 0.000 0.846 161 A CB 0.208 18.249 19.000 -1.599 0.000 0.884 161 A HN 0.895 nan 8.150 nan 0.000 0.487 162 G N -0.411 108.222 108.800 -0.279 0.000 2.360 162 G HA2 0.436 4.395 3.960 -0.001 0.000 0.276 162 G HA3 0.436 4.395 3.960 -0.001 0.000 0.276 162 G C -1.571 173.282 174.900 -0.077 0.000 1.256 162 G CA -0.167 44.851 45.100 -0.138 0.000 0.890 162 G HN 0.698 nan 8.290 nan 0.000 0.486 163 K N -1.044 119.341 120.400 -0.025 0.000 2.502 163 K HA 0.731 5.050 4.320 -0.001 0.000 0.257 163 K C -1.169 175.450 176.600 0.032 0.000 0.938 163 K CA -0.945 55.344 56.287 0.003 0.000 0.819 163 K CB 2.534 35.037 32.500 0.004 0.000 1.333 163 K HN 0.446 nan 8.250 nan 0.000 0.434 164 V N 2.651 122.592 119.914 0.046 0.000 2.508 164 V HA 0.045 4.165 4.120 -0.001 0.000 0.281 164 V C 0.973 177.108 176.094 0.068 0.000 1.041 164 V CA -0.241 62.100 62.300 0.068 0.000 1.016 164 V CB 0.979 32.847 31.823 0.076 0.000 0.984 164 V HN 0.758 nan 8.190 nan 0.000 0.478 165 V N -0.122 119.843 119.914 0.084 0.000 3.605 165 V HA 0.532 4.651 4.120 -0.001 0.000 0.284 165 V C 0.137 176.293 176.094 0.103 0.000 1.386 165 V CA 0.342 62.691 62.300 0.082 0.000 1.053 165 V CB 0.421 32.288 31.823 0.075 0.000 0.857 165 V HN 0.810 nan 8.190 nan 0.000 0.436 166 D N -1.105 119.379 120.400 0.140 0.000 2.807 166 D HA 0.455 5.094 4.640 -0.001 0.000 0.279 166 D C -1.671 174.767 176.300 0.229 0.000 1.247 166 D CA -0.386 53.711 54.000 0.162 0.000 0.749 166 D CB 1.714 42.615 40.800 0.168 0.000 1.264 166 D HN 0.128 nan 8.370 nan 0.000 0.421 167 I N 1.141 121.832 120.570 0.202 0.000 2.474 167 I HA 0.422 4.592 4.170 -0.001 0.000 0.294 167 I C -0.715 175.567 176.117 0.275 0.000 1.005 167 I CA -0.745 60.697 61.300 0.238 0.000 1.113 167 I CB 1.539 39.620 38.000 0.134 0.000 1.289 167 I HN 0.224 nan 8.210 nan 0.000 0.436 168 W N 5.797 127.146 121.300 0.081 0.000 2.349 168 W HA 0.538 5.197 4.660 -0.001 0.000 0.309 168 W C -0.536 176.005 176.519 0.036 0.000 1.083 168 W CA -0.491 56.905 57.345 0.084 0.000 1.224 168 W CB 1.296 30.882 29.460 0.211 0.000 1.256 168 W HN 0.013 nan 8.180 nan 0.000 0.461 169 V N 3.773 123.702 119.914 0.026 0.000 2.547 169 V HA 0.176 4.295 4.120 -0.001 0.000 0.299 169 V C -0.064 175.965 176.094 -0.109 0.000 1.040 169 V CA -0.971 61.276 62.300 -0.088 0.000 0.913 169 V CB 1.833 33.475 31.823 -0.302 0.000 0.992 169 V HN 0.352 nan 8.190 nan 0.000 0.449 170 D N 3.819 124.179 120.400 -0.066 0.000 2.365 170 D HA 0.148 4.787 4.640 -0.001 0.000 0.237 170 D C 1.012 177.267 176.300 -0.075 0.000 1.190 170 D CA -0.349 53.629 54.000 -0.037 0.000 0.867 170 D CB 1.044 41.837 40.800 -0.011 0.000 1.050 170 D HN 0.274 nan 8.370 nan 0.000 0.491 171 I N 5.568 126.066 120.570 -0.120 0.000 2.099 171 I HA -0.183 3.986 4.170 -0.001 0.000 0.239 171 I C -0.621 175.567 176.117 0.119 0.000 1.066 171 I CA 0.978 62.228 61.300 -0.083 0.000 1.324 171 I CB -2.440 35.519 38.000 -0.068 0.000 1.037 171 I HN 0.406 nan 8.210 nan 0.000 0.401 172 P HA -0.149 nan 4.420 nan 0.000 0.216 172 P C 1.424 178.781 177.300 0.095 0.000 1.150 172 P CA 1.387 64.549 63.100 0.104 0.000 0.843 172 P CB -0.023 31.718 31.700 0.069 0.000 0.787 173 E N -1.015 119.228 120.200 0.072 0.000 2.385 173 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 173 E C 0.305 176.959 176.600 0.088 0.000 1.013 173 E CA 0.205 56.641 56.400 0.061 0.000 0.866 173 E CB -0.331 29.387 29.700 0.030 0.000 0.832 173 E HN 0.359 nan 8.360 nan 0.000 0.500 174 Q N -0.259 119.631 119.800 0.149 0.000 2.453 174 Q HA -0.207 4.132 4.340 -0.001 0.000 0.330 174 Q C -0.400 175.681 176.000 0.135 0.000 1.417 174 Q CA 0.551 56.506 55.803 0.253 0.000 0.902 174 Q CB -1.535 27.342 28.738 0.232 0.000 1.154 174 Q HN 0.211 nan 8.270 nan 0.000 0.395 175 M N -0.387 119.256 119.600 0.071 0.000 2.433 175 M HA 0.585 5.064 4.480 -0.001 0.000 0.290 175 M C -1.104 175.200 176.300 0.006 0.000 1.173 175 M CA -0.207 55.111 55.300 0.031 0.000 0.905 175 M CB 1.843 34.449 32.600 0.009 0.000 1.692 175 M HN 0.226 nan 8.290 nan 0.000 0.462 176 A N 3.753 126.578 122.820 0.008 0.000 2.484 176 A HA 0.348 4.667 4.320 -0.001 0.000 0.268 176 A C 0.541 178.094 177.584 -0.050 0.000 1.114 176 A CA -0.045 51.998 52.037 0.011 0.000 0.780 176 A CB 0.166 19.185 19.000 0.031 0.000 1.061 176 A HN 0.951 nan 8.150 nan 0.000 0.505 177 R N 1.358 121.809 120.500 -0.080 0.000 2.146 177 R HA 0.228 4.567 4.340 -0.001 0.000 0.206 177 R C -0.706 175.237 176.300 -0.596 0.000 1.049 177 R CA 0.934 56.816 56.100 -0.365 0.000 1.029 177 R CB 0.067 30.109 30.300 -0.429 0.000 0.949 177 R HN 0.694 nan 8.270 nan 0.000 0.471 178 F N -0.382 119.618 119.950 0.084 0.000 2.629 178 F HA 0.490 5.016 4.527 -0.002 0.000 0.316 178 F C -0.332 175.513 175.800 0.075 0.000 1.081 178 F CA -0.896 57.118 58.000 0.023 0.000 0.954 178 F CB 1.447 40.382 39.000 -0.109 0.000 1.337 178 F HN -0.329 nan 8.300 nan 0.000 0.474 179 L N 1.299 122.669 121.223 0.245 0.000 2.341 179 L HA 0.439 4.778 4.340 -0.001 0.000 0.278 179 L C -0.544 176.394 176.870 0.113 0.000 1.005 179 L CA -0.645 54.305 54.840 0.184 0.000 0.818 179 L CB 2.050 44.190 42.059 0.135 0.000 1.259 179 L HN 0.633 nan 8.230 nan 0.000 0.418 180 E N 2.335 122.626 120.200 0.151 0.000 2.167 180 E HA 0.400 4.749 4.350 -0.001 0.000 0.284 180 E C -1.379 175.272 176.600 0.084 0.000 1.016 180 E CA -0.524 55.920 56.400 0.074 0.000 0.817 180 E CB 1.550 31.385 29.700 0.224 0.000 1.080 180 E HN 0.257 nan 8.360 nan 0.000 0.397 181 V N 4.508 124.455 119.914 0.055 0.000 2.448 181 V HA 0.228 4.347 4.120 -0.001 0.000 0.295 181 V C -0.076 176.053 176.094 0.058 0.000 1.025 181 V CA -0.781 61.566 62.300 0.079 0.000 0.859 181 V CB 1.542 33.453 31.823 0.148 0.000 0.988 181 V HN 0.697 nan 8.190 nan 0.000 0.431 182 E N 4.196 124.422 120.200 0.043 0.000 2.227 182 E HA 0.532 4.881 4.350 -0.001 0.000 0.282 182 E C -0.809 175.798 176.600 0.012 0.000 1.015 182 E CA -0.454 55.962 56.400 0.027 0.000 0.823 182 E CB 1.055 30.769 29.700 0.023 0.000 1.081 182 E HN 0.581 nan 8.360 nan 0.000 0.396 183 L N 3.500 124.731 121.223 0.012 0.000 2.657 183 L HA 0.261 4.600 4.340 -0.001 0.000 0.240 183 L C 1.418 178.280 176.870 -0.013 0.000 1.151 183 L CA -0.912 53.928 54.840 -0.001 0.000 0.831 183 L CB 0.087 42.160 42.059 0.023 0.000 1.539 183 L HN 0.472 nan 8.230 nan 0.000 0.511 184 K N 0.879 121.268 120.400 -0.018 0.000 2.057 184 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 184 K C 1.300 177.895 176.600 -0.009 0.000 1.049 184 K CA 1.417 57.693 56.287 -0.017 0.000 0.931 184 K CB -0.463 32.026 32.500 -0.019 0.000 0.714 184 K HN 0.704 nan 8.250 nan 0.000 0.440 185 D N -1.402 118.994 120.400 -0.006 0.000 2.371 185 D HA 0.029 4.668 4.640 -0.001 0.000 0.234 185 D C 1.046 177.344 176.300 -0.004 0.000 1.049 185 D CA 0.877 54.874 54.000 -0.005 0.000 0.907 185 D CB -0.235 40.562 40.800 -0.005 0.000 0.891 185 D HN 0.275 nan 8.370 nan 0.000 0.531 186 G N -0.140 108.658 108.800 -0.003 0.000 2.225 186 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 186 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 186 G C 0.520 175.421 174.900 0.002 0.000 0.988 186 G CA 0.572 45.672 45.100 0.001 0.000 0.625 186 G HN 0.891 nan 8.290 nan 0.000 0.527 187 S N 0.077 115.775 115.700 -0.003 0.000 2.624 187 S HA 0.712 5.181 4.470 -0.001 0.000 0.263 187 S C 0.312 174.910 174.600 -0.004 0.000 1.287 187 S CA 0.856 59.051 58.200 -0.008 0.000 0.990 187 S CB 1.716 64.904 63.200 -0.019 0.000 0.950 187 S HN 1.707 nan 8.310 nan 0.000 0.561 188 T N -0.962 113.583 114.554 -0.015 0.000 2.924 188 T HA 0.800 5.149 4.350 -0.001 0.000 0.291 188 T C -0.844 173.817 174.700 -0.065 0.000 1.045 188 T CA -1.132 60.958 62.100 -0.017 0.000 1.015 188 T CB 1.305 70.175 68.868 0.003 0.000 1.103 188 T HN 0.659 nan 8.240 nan 0.000 0.496 189 R N 0.608 121.065 120.500 -0.072 0.000 2.808 189 R HA 0.571 4.910 4.340 -0.001 0.000 0.272 189 R C -1.140 175.037 176.300 -0.205 0.000 0.995 189 R CA -0.928 55.085 56.100 -0.145 0.000 0.917 189 R CB 1.862 32.112 30.300 -0.084 0.000 1.217 189 R HN 0.700 nan 8.270 nan 0.000 0.471 190 L N 2.418 123.437 121.223 -0.340 0.000 2.307 190 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 190 L C -0.467 176.283 176.870 -0.199 0.000 1.023 190 L CA -0.888 53.698 54.840 -0.424 0.000 0.810 190 L CB 1.154 42.662 42.059 -0.918 0.000 1.231 190 L HN 0.124 nan 8.230 nan 0.000 0.423 191 L N 4.635 125.849 121.223 -0.015 0.000 2.313 191 L HA 0.487 4.826 4.340 -0.001 0.000 0.283 191 L C -2.241 174.761 176.870 0.221 0.000 1.013 191 L CA -1.798 53.083 54.840 0.067 0.000 0.816 191 L CB 1.828 43.921 42.059 0.056 0.000 1.236 191 L HN 0.225 nan 8.230 nan 0.000 0.419 192 P HA 0.030 nan 4.420 nan 0.000 0.265 192 P C 0.740 178.048 177.300 0.013 0.000 1.193 192 P CA -0.033 63.130 63.100 0.106 0.000 0.765 192 P CB 0.609 32.343 31.700 0.056 0.000 0.823 193 M N 3.565 123.119 119.600 -0.077 0.000 2.213 193 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 193 M C 1.503 177.788 176.300 -0.025 0.000 1.062 193 M CA 1.756 57.035 55.300 -0.035 0.000 1.105 193 M CB -0.673 31.887 32.600 -0.067 0.000 1.385 193 M HN 0.287 nan 8.290 nan 0.000 0.417 194 Q N -1.371 118.401 119.800 -0.047 0.000 2.444 194 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 194 Q C 0.578 176.573 176.000 -0.008 0.000 0.948 194 Q CA 0.546 56.333 55.803 -0.027 0.000 0.946 194 Q CB -0.355 28.360 28.738 -0.039 0.000 1.027 194 Q HN 0.446 nan 8.270 nan 0.000 0.513 195 M N 1.122 120.723 119.600 0.001 0.000 2.484 195 M HA 0.242 4.721 4.480 -0.001 0.000 0.307 195 M C 0.073 176.387 176.300 0.023 0.000 1.149 195 M CA -0.372 54.932 55.300 0.007 0.000 0.972 195 M CB 0.774 33.373 32.600 -0.001 0.000 1.400 195 M HN 0.070 nan 8.290 nan 0.000 0.508 196 V N -1.171 118.765 119.914 0.037 0.000 3.040 196 V HA 0.814 4.933 4.120 -0.001 0.000 0.312 196 V C -1.024 175.112 176.094 0.070 0.000 1.115 196 V CA -1.030 61.306 62.300 0.059 0.000 0.998 196 V CB 2.949 34.814 31.823 0.070 0.000 1.042 196 V HN 0.221 nan 8.190 nan 0.000 0.433 197 K N 2.300 122.760 120.400 0.100 0.000 2.559 197 K HA 0.656 4.975 4.320 -0.001 0.000 0.249 197 K C -1.270 175.387 176.600 0.094 0.000 0.958 197 K CA -0.432 55.915 56.287 0.099 0.000 0.901 197 K CB 1.417 33.997 32.500 0.133 0.000 1.124 197 K HN 0.779 nan 8.250 nan 0.000 0.437 198 V N 5.444 125.398 119.914 0.067 0.000 2.470 198 V HA 0.190 4.309 4.120 -0.001 0.000 0.276 198 V C 0.184 176.307 176.094 0.050 0.000 1.040 198 V CA -0.099 62.237 62.300 0.060 0.000 1.008 198 V CB 0.720 32.572 31.823 0.049 0.000 0.990 198 V HN 0.776 nan 8.190 nan 0.000 0.477 199 Q N 2.542 122.372 119.800 0.050 0.000 2.712 199 Q HA 0.450 4.789 4.340 -0.001 0.000 0.267 199 Q C 1.063 177.081 176.000 0.030 0.000 1.062 199 Q CA -0.810 55.014 55.803 0.035 0.000 0.888 199 Q CB 1.499 30.257 28.738 0.033 0.000 1.374 199 Q HN 0.585 nan 8.270 nan 0.000 0.498 200 S N 1.535 117.248 115.700 0.021 0.000 2.356 200 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 200 S C 1.132 175.745 174.600 0.021 0.000 1.032 200 S CA 1.825 60.036 58.200 0.019 0.000 1.005 200 S CB -0.206 63.002 63.200 0.013 0.000 0.867 200 S HN 0.682 nan 8.310 nan 0.000 0.449 201 N N 0.755 119.467 118.700 0.021 0.000 2.204 201 N HA 0.096 4.835 4.740 -0.001 0.000 0.219 201 N C 0.177 175.704 175.510 0.028 0.000 1.151 201 N CA -0.165 52.898 53.050 0.021 0.000 0.867 201 N CB 0.437 38.933 38.487 0.015 0.000 1.043 201 N HN 0.374 nan 8.380 nan 0.000 0.516 202 R N -0.822 119.701 120.500 0.037 0.000 2.829 202 R HA 0.269 4.608 4.340 -0.001 0.000 0.284 202 R C -2.472 173.870 176.300 0.069 0.000 1.006 202 R CA -0.474 55.655 56.100 0.049 0.000 0.844 202 R CB 0.415 30.747 30.300 0.053 0.000 1.309 202 R HN -0.174 nan 8.270 nan 0.000 0.494 203 V N 2.096 122.058 119.914 0.080 0.000 2.378 203 V HA 0.363 4.482 4.120 -0.001 0.000 0.288 203 V C -0.729 175.445 176.094 0.133 0.000 1.016 203 V CA -0.688 61.671 62.300 0.099 0.000 0.840 203 V CB 1.055 32.929 31.823 0.085 0.000 0.994 203 V HN 0.758 nan 8.190 nan 0.000 0.431 204 H N 3.876 122.980 119.070 0.056 0.000 2.467 204 H HA 0.670 5.225 4.556 -0.001 0.000 0.326 204 H C -0.875 174.507 175.328 0.091 0.000 1.094 204 H CA -0.370 55.717 56.048 0.065 0.000 1.253 204 H CB 1.744 31.533 29.762 0.045 0.000 1.439 204 H HN 0.387 nan 8.280 nan 0.000 0.479 205 V N 6.934 126.628 119.914 -0.367 0.000 2.284 205 V HA 0.064 4.183 4.120 -0.001 0.000 0.274 205 V C 1.179 177.112 176.094 -0.268 0.000 1.023 205 V CA -0.685 61.525 62.300 -0.150 0.000 0.808 205 V CB 0.909 32.796 31.823 0.106 0.000 1.035 205 V HN 0.921 nan 8.190 nan 0.000 0.445 206 N N 4.266 122.888 118.700 -0.131 0.000 2.188 206 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 206 N C 1.777 177.282 175.510 -0.010 0.000 1.018 206 N CA 1.570 54.614 53.050 -0.010 0.000 0.858 206 N CB 0.393 38.949 38.487 0.115 0.000 0.989 206 N HN 0.720 nan 8.380 nan 0.000 0.426 207 A N 0.298 123.101 122.820 -0.028 0.000 2.121 207 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 207 A C 0.552 178.101 177.584 -0.058 0.000 1.154 207 A CA 0.670 52.679 52.037 -0.047 0.000 0.679 207 A CB 0.041 19.003 19.000 -0.063 0.000 0.795 207 A HN 0.256 nan 8.150 nan 0.000 0.458 208 L N -0.547 120.652 121.223 -0.039 0.000 2.401 208 L HA 0.431 4.770 4.340 -0.001 0.000 0.266 208 L C 0.282 177.246 176.870 0.156 0.000 0.991 208 L CA -0.257 54.581 54.840 -0.003 0.000 0.818 208 L CB 2.080 44.022 42.059 -0.194 0.000 1.321 208 L HN 0.185 nan 8.230 nan 0.000 0.413 209 S N -0.403 115.396 115.700 0.165 0.000 2.646 209 S HA 0.350 4.819 4.470 -0.001 0.000 0.276 209 S C 1.239 176.015 174.600 0.294 0.000 1.222 209 S CA 0.022 58.326 58.200 0.175 0.000 1.014 209 S CB 1.242 64.506 63.200 0.107 0.000 0.991 209 S HN 0.709 nan 8.310 nan 0.000 0.533 210 S N 0.839 116.629 115.700 0.150 0.000 2.380 210 S HA -0.272 4.197 4.470 -0.001 0.000 0.229 210 S C 1.355 176.046 174.600 0.152 0.000 1.043 210 S CA 1.592 59.814 58.200 0.035 0.000 1.038 210 S CB -1.146 62.009 63.200 -0.075 0.000 0.872 210 S HN 0.918 nan 8.310 nan 0.000 0.456 211 D N 1.172 121.653 120.400 0.135 0.000 2.371 211 D HA -0.046 4.593 4.640 -0.001 0.000 0.221 211 D C 1.564 177.967 176.300 0.171 0.000 0.986 211 D CA 0.532 54.606 54.000 0.123 0.000 0.899 211 D CB -0.219 40.630 40.800 0.081 0.000 0.902 211 D HN 0.482 nan 8.370 nan 0.000 0.530 212 L N -0.981 120.393 121.223 0.251 0.000 2.640 212 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 212 L C 1.477 178.504 176.870 0.261 0.000 1.123 212 L CA -0.333 54.650 54.840 0.239 0.000 0.900 212 L CB -0.033 42.129 42.059 0.172 0.000 1.146 212 L HN -0.181 nan 8.230 nan 0.000 0.484 213 F N 0.764 120.761 119.950 0.078 0.000 2.186 213 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 213 F C 2.559 178.349 175.800 -0.016 0.000 1.090 213 F CA 1.265 59.289 58.000 0.041 0.000 1.307 213 F CB -0.507 38.500 39.000 0.012 0.000 1.019 213 F HN 0.073 nan 8.300 nan 0.000 0.489 214 A N -0.023 122.895 122.820 0.163 0.000 1.972 214 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 214 A C 2.537 180.088 177.584 -0.054 0.000 1.169 214 A CA 1.662 53.726 52.037 0.044 0.000 0.635 214 A CB -1.540 17.486 19.000 0.044 0.000 0.810 214 A HN 0.391 nan 8.150 nan 0.000 0.446 215 G N -0.326 108.446 108.800 -0.048 0.000 2.484 215 G HA2 0.089 4.048 3.960 -0.001 0.000 0.218 215 G HA3 0.089 4.048 3.960 -0.001 0.000 0.218 215 G C 0.697 175.178 174.900 -0.698 0.000 1.130 215 G CA 0.114 45.100 45.100 -0.189 0.000 0.784 215 G HN 0.496 nan 8.290 nan 0.000 0.543 216 I N 2.227 122.368 120.570 -0.716 0.000 2.821 216 I HA 0.033 4.202 4.170 -0.001 0.000 0.294 216 I C -1.867 173.894 176.117 -0.594 0.000 1.210 216 I CA -1.406 59.361 61.300 -0.890 0.000 1.430 216 I CB 0.622 38.368 38.000 -0.423 0.000 1.356 216 I HN -0.038 nan 8.210 nan 0.000 0.563 217 P HA -0.025 nan 4.420 nan 0.000 0.265 217 P C -0.244 176.861 177.300 -0.324 0.000 1.187 217 P CA 0.092 62.955 63.100 -0.396 0.000 0.766 217 P CB 0.374 31.844 31.700 -0.384 0.000 0.820 218 T N 0.143 114.539 114.554 -0.263 0.000 2.912 218 T HA 0.695 5.044 4.350 -0.001 0.000 0.280 218 T C 0.337 174.903 174.700 -0.223 0.000 0.989 218 T CA -0.952 61.011 62.100 -0.228 0.000 0.995 218 T CB 0.628 69.395 68.868 -0.168 0.000 1.077 218 T HN 0.325 nan 8.240 nan 0.000 0.531 219 I N -0.785 119.660 120.570 -0.208 0.000 2.412 219 I HA 0.482 4.651 4.170 -0.001 0.000 0.296 219 I C 1.083 177.134 176.117 -0.110 0.000 0.987 219 I CA -1.261 59.931 61.300 -0.180 0.000 1.180 219 I CB 1.535 39.406 38.000 -0.216 0.000 1.340 219 I HN 0.598 nan 8.210 nan 0.000 0.455 220 K N 2.600 122.946 120.400 -0.089 0.000 2.000 220 K HA -0.151 4.168 4.320 -0.001 0.000 0.218 220 K C 1.047 177.628 176.600 -0.031 0.000 1.053 220 K CA 1.871 58.124 56.287 -0.057 0.000 0.946 220 K CB -0.247 32.226 32.500 -0.046 0.000 0.723 220 K HN 0.744 nan 8.250 nan 0.000 0.446 221 S N 0.267 115.961 115.700 -0.010 0.000 2.541 221 S HA 0.192 4.661 4.470 -0.001 0.000 0.283 221 S C -1.995 172.641 174.600 0.060 0.000 1.196 221 S CA -1.850 56.362 58.200 0.020 0.000 1.062 221 S CB 1.358 64.575 63.200 0.028 0.000 1.009 221 S HN 0.003 nan 8.310 nan 0.000 0.502 222 P HA 0.068 nan 4.420 nan 0.000 0.241 222 P C 0.786 178.231 177.300 0.243 0.000 1.191 222 P CA 0.596 63.781 63.100 0.141 0.000 0.771 222 P CB -0.177 31.573 31.700 0.084 0.000 0.929 223 T N -3.369 111.277 114.554 0.153 0.000 3.054 223 T HA 0.194 4.543 4.350 -0.001 0.000 0.255 223 T C 0.447 175.173 174.700 0.043 0.000 1.035 223 T CA -0.286 61.835 62.100 0.034 0.000 0.941 223 T CB -0.083 68.767 68.868 -0.029 0.000 1.026 223 T HN 0.337 nan 8.240 nan 0.000 0.533 224 E N -0.455 119.906 120.200 0.269 0.000 2.430 224 E HA 0.685 5.034 4.350 -0.001 0.000 0.279 224 E C -1.991 174.793 176.600 0.306 0.000 1.003 224 E CA -1.304 55.271 56.400 0.292 0.000 0.801 224 E CB 2.149 31.916 29.700 0.112 0.000 1.313 224 E HN 0.005 nan 8.360 nan 0.000 0.459 225 V N 1.249 121.306 119.914 0.238 0.000 2.686 225 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 225 V C -0.549 175.559 176.094 0.024 0.000 1.065 225 V CA 0.209 62.518 62.300 0.015 0.000 0.894 225 V CB 1.872 33.583 31.823 -0.187 0.000 1.004 225 V HN 0.966 nan 8.190 nan 0.000 0.424 226 T N 4.214 118.753 114.554 -0.025 0.000 2.847 226 T HA 0.422 4.771 4.350 -0.001 0.000 0.279 226 T C 1.315 176.013 174.700 -0.004 0.000 0.984 226 T CA -0.486 61.610 62.100 -0.007 0.000 0.988 226 T CB 1.198 70.052 68.868 -0.023 0.000 1.040 226 T HN 0.568 nan 8.240 nan 0.000 0.528 227 L N 0.479 121.714 121.223 0.019 0.000 2.083 227 L HA -0.026 4.313 4.340 -0.001 0.000 0.209 227 L C 2.551 179.431 176.870 0.017 0.000 1.083 227 L CA 0.973 55.834 54.840 0.035 0.000 0.752 227 L CB -0.783 41.303 42.059 0.044 0.000 0.899 227 L HN 0.606 nan 8.230 nan 0.000 0.433 228 L N 0.180 121.398 121.223 -0.007 0.000 2.017 228 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 228 L C 2.422 179.215 176.870 -0.129 0.000 1.073 228 L CA 1.785 56.602 54.840 -0.039 0.000 0.745 228 L CB -0.478 41.548 42.059 -0.053 0.000 0.894 228 L HN 0.206 nan 8.230 nan 0.000 0.432 229 E N -0.637 119.476 120.200 -0.145 0.000 2.077 229 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 229 E C 2.053 178.541 176.600 -0.186 0.000 0.989 229 E CA 1.356 57.631 56.400 -0.209 0.000 0.800 229 E CB -0.178 29.398 29.700 -0.207 0.000 0.746 229 E HN 0.615 nan 8.360 nan 0.000 0.452 230 E N 0.833 120.972 120.200 -0.102 0.000 2.038 230 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 230 E C 1.793 178.412 176.600 0.032 0.000 1.000 230 E CA 1.527 57.923 56.400 -0.006 0.000 0.803 230 E CB -0.061 29.710 29.700 0.118 0.000 0.750 230 E HN 0.150 nan 8.360 nan 0.000 0.448 231 D N 0.094 120.518 120.400 0.040 0.000 2.123 231 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 231 D C 1.779 178.127 176.300 0.079 0.000 0.992 231 D CA 1.204 55.262 54.000 0.096 0.000 0.833 231 D CB 0.102 40.996 40.800 0.157 0.000 0.954 231 D HN 0.025 nan 8.370 nan 0.000 0.455 232 K N -0.214 120.126 120.400 -0.099 0.000 2.097 232 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 232 K C 2.158 178.695 176.600 -0.104 0.000 1.049 232 K CA 0.724 56.851 56.287 -0.268 0.000 0.933 232 K CB -0.009 32.123 32.500 -0.613 0.000 0.717 232 K HN 0.260 nan 8.250 nan 0.000 0.442 233 I N 0.581 121.085 120.570 -0.109 0.000 2.193 233 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 233 I C 2.416 178.566 176.117 0.056 0.000 1.084 233 I CA 0.931 62.184 61.300 -0.079 0.000 1.365 233 I CB -0.347 37.545 38.000 -0.179 0.000 1.064 233 I HN 0.214 nan 8.210 nan 0.000 0.410 234 C N 0.942 120.297 119.300 0.092 0.000 2.425 234 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 234 C C 2.938 177.992 174.990 0.108 0.000 1.280 234 C CA 0.923 60.008 59.018 0.113 0.000 1.744 234 C CB -1.764 26.047 27.740 0.118 0.000 1.989 234 C HN 0.679 nan 8.230 nan 0.000 0.491 235 G N -1.162 107.723 108.800 0.141 0.000 2.402 235 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 235 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 235 G C 1.395 176.394 174.900 0.165 0.000 1.162 235 G CA 0.925 46.124 45.100 0.165 0.000 0.777 235 G HN 0.588 nan 8.290 nan 0.000 0.539 236 Y N 1.251 121.587 120.300 0.060 0.000 2.145 236 Y HA -0.122 4.428 4.550 -0.002 0.000 0.286 236 Y C 2.787 178.687 175.900 -0.000 0.000 1.145 236 Y CA 1.683 59.805 58.100 0.036 0.000 1.148 236 Y CB -0.222 38.226 38.460 -0.021 0.000 0.981 236 Y HN 0.035 nan 8.280 nan 0.000 0.507 237 V N 0.507 120.488 119.914 0.111 0.000 2.358 237 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 237 V C 2.675 178.722 176.094 -0.077 0.000 1.047 237 V CA 1.731 64.021 62.300 -0.016 0.000 1.035 237 V CB -1.614 30.216 31.823 0.012 0.000 0.658 237 V HN 0.564 nan 8.190 nan 0.000 0.452 238 A N 0.806 123.605 122.820 -0.034 0.000 1.877 238 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 238 A C 2.435 179.966 177.584 -0.087 0.000 1.186 238 A CA 1.829 53.839 52.037 -0.046 0.000 0.620 238 A CB -1.323 17.668 19.000 -0.016 0.000 0.822 238 A HN 0.536 nan 8.150 nan 0.000 0.443 239 G N -0.629 108.122 108.800 -0.082 0.000 2.499 239 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.221 239 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.221 239 G C 1.375 176.189 174.900 -0.142 0.000 1.109 239 G CA 1.230 46.275 45.100 -0.091 0.000 0.749 239 G HN 0.741 nan 8.290 nan 0.000 0.568 240 G N 0.708 109.409 108.800 -0.164 0.000 2.443 240 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.219 240 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.219 240 G C 1.697 176.529 174.900 -0.113 0.000 1.131 240 G CA 0.407 45.425 45.100 -0.137 0.000 0.775 240 G HN 0.449 nan 8.290 nan 0.000 0.547 241 L N -0.456 120.692 121.223 -0.125 0.000 2.127 241 L HA -0.057 4.282 4.340 -0.001 0.000 0.211 241 L C 2.770 179.556 176.870 -0.141 0.000 1.089 241 L CA 1.311 56.088 54.840 -0.105 0.000 0.757 241 L CB -0.229 41.774 42.059 -0.094 0.000 0.899 241 L HN 0.349 nan 8.230 nan 0.000 0.434 242 M N -1.647 117.799 119.600 -0.257 0.000 2.553 242 M HA -0.092 4.387 4.480 -0.001 0.000 0.255 242 M C 1.916 178.052 176.300 -0.274 0.000 1.181 242 M CA 1.180 56.270 55.300 -0.350 0.000 1.210 242 M CB 0.094 32.310 32.600 -0.640 0.000 1.280 242 M HN 0.006 nan 8.290 nan 0.000 0.495 243 Y N 0.253 120.519 120.300 -0.057 0.000 2.616 243 Y HA 0.184 4.733 4.550 -0.002 0.000 0.296 243 Y C 1.955 177.825 175.900 -0.050 0.000 1.154 243 Y CA 0.696 58.763 58.100 -0.055 0.000 1.325 243 Y CB -0.892 37.522 38.460 -0.077 0.000 1.007 243 Y HN 0.368 nan 8.280 nan 0.000 0.542 244 A N -0.995 121.857 122.820 0.054 0.000 2.470 244 A HA 0.570 4.889 4.320 -0.001 0.000 0.251 244 A C 2.139 179.739 177.584 0.027 0.000 1.245 244 A CA 0.487 52.546 52.037 0.037 0.000 0.932 244 A CB -0.475 18.532 19.000 0.010 0.000 1.037 244 A HN 0.226 nan 8.150 nan 0.000 0.522 245 A N 1.523 124.351 122.820 0.014 0.000 1.948 245 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 245 A C 0.047 177.645 177.584 0.023 0.000 1.177 245 A CA 2.031 54.073 52.037 0.009 0.000 0.636 245 A CB -1.402 17.594 19.000 -0.008 0.000 0.815 245 A HN 0.432 nan 8.150 nan 0.000 0.449 246 P HA -0.057 nan 4.420 nan 0.000 0.223 246 P C 0.676 177.996 177.300 0.033 0.000 1.151 246 P CA 1.103 64.223 63.100 0.033 0.000 0.787 246 P CB 0.052 31.775 31.700 0.038 0.000 0.788 247 K N -0.992 119.431 120.400 0.038 0.000 2.397 247 K HA 0.132 4.451 4.320 -0.001 0.000 0.202 247 K C 0.664 177.291 176.600 0.045 0.000 1.022 247 K CA -0.245 56.067 56.287 0.041 0.000 1.141 247 K CB 0.400 32.929 32.500 0.047 0.000 0.857 247 K HN -0.018 nan 8.250 nan 0.000 0.514 248 R N 2.199 122.724 120.500 0.041 0.000 2.198 248 R HA 0.091 4.430 4.340 -0.001 0.000 0.339 248 R C -0.358 175.970 176.300 0.047 0.000 1.020 248 R CA -0.480 55.649 56.100 0.049 0.000 0.864 248 R CB 0.473 30.799 30.300 0.043 0.000 1.105 248 R HN -0.210 nan 8.270 nan 0.000 0.463 249 K N 1.984 122.418 120.400 0.056 0.000 2.380 249 K HA 0.013 4.332 4.320 -0.001 0.000 0.267 249 K C 0.279 176.903 176.600 0.040 0.000 0.990 249 K CA 0.177 56.491 56.287 0.045 0.000 0.946 249 K CB 0.805 33.335 32.500 0.050 0.000 0.937 249 K HN 0.833 nan 8.250 nan 0.000 0.491 250 S N -0.180 115.535 115.700 0.026 0.000 2.608 250 S HA 0.047 4.516 4.470 -0.001 0.000 0.261 250 S C 1.574 176.181 174.600 0.012 0.000 1.314 250 S CA -0.748 57.463 58.200 0.018 0.000 0.992 250 S CB 0.734 63.941 63.200 0.012 0.000 0.935 250 S HN 0.269 nan 8.310 nan 0.000 0.564 251 V N 1.532 121.449 119.914 0.005 0.000 2.332 251 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 251 V C 2.541 178.628 176.094 -0.011 0.000 1.055 251 V CA 1.866 64.162 62.300 -0.007 0.000 1.038 251 V CB -1.014 30.805 31.823 -0.007 0.000 0.651 251 V HN 0.794 nan 8.190 nan 0.000 0.450 252 V N 0.343 120.254 119.914 -0.005 0.000 2.407 252 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 252 V C 2.665 178.756 176.094 -0.005 0.000 1.055 252 V CA 1.946 64.243 62.300 -0.005 0.000 1.049 252 V CB -1.152 30.670 31.823 -0.001 0.000 0.662 252 V HN 0.566 nan 8.190 nan 0.000 0.455 253 A N 0.064 122.884 122.820 0.000 0.000 1.873 253 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 253 A C 2.444 180.026 177.584 -0.002 0.000 1.186 253 A CA 1.926 53.965 52.037 0.004 0.000 0.616 253 A CB -0.779 18.229 19.000 0.013 0.000 0.823 253 A HN 0.551 nan 8.150 nan 0.000 0.442 254 A N -0.400 122.413 122.820 -0.012 0.000 1.902 254 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 254 A C 2.200 179.757 177.584 -0.045 0.000 1.181 254 A CA 1.757 53.772 52.037 -0.038 0.000 0.623 254 A CB -0.615 18.336 19.000 -0.082 0.000 0.818 254 A HN 0.528 nan 8.150 nan 0.000 0.443 255 M N -1.065 118.514 119.600 -0.035 0.000 2.346 255 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 255 M C -0.002 176.286 176.300 -0.021 0.000 1.064 255 M CA 0.574 55.856 55.300 -0.030 0.000 1.083 255 M CB -0.489 32.098 32.600 -0.022 0.000 1.399 255 M HN 0.253 nan 8.290 nan 0.000 0.435 256 L N 0.000 121.214 121.223 -0.015 0.000 2.949 256 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 256 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502