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 1aig_1_P 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 VVAAMLAE 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 0.000 176.313 176.300 0.021 0.000 2.045 11 D CA 0.000 54.008 54.000 0.013 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 0.809 122.044 121.223 0.019 0.000 2.042 12 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 12 L C 2.700 179.588 176.870 0.030 0.000 1.076 12 L CA 2.301 57.155 54.840 0.023 0.000 0.749 12 L CB -0.507 41.561 42.059 0.014 0.000 0.893 12 L HN 0.693 nan 8.230 nan 0.000 0.432 13 A N -1.415 121.419 122.820 0.024 0.000 1.969 13 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 13 A C 2.408 180.022 177.584 0.050 0.000 1.169 13 A CA 1.869 53.921 52.037 0.026 0.000 0.635 13 A CB -0.422 18.588 19.000 0.015 0.000 0.810 13 A HN 0.436 nan 8.150 nan 0.000 0.445 14 S N -0.583 115.151 115.700 0.057 0.000 2.368 14 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 14 S C 1.873 176.547 174.600 0.123 0.000 1.029 14 S CA 1.374 59.623 58.200 0.082 0.000 0.988 14 S CB -0.380 62.851 63.200 0.052 0.000 0.838 14 S HN 0.561 nan 8.310 nan 0.000 0.462 15 L N 2.035 123.319 121.223 0.101 0.000 2.056 15 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 15 L C 2.307 179.281 176.870 0.172 0.000 1.078 15 L CA 1.852 56.777 54.840 0.141 0.000 0.749 15 L CB -0.977 41.138 42.059 0.094 0.000 0.901 15 L HN 0.224 nan 8.230 nan 0.000 0.433 16 A N -0.120 122.766 122.820 0.110 0.000 1.892 16 A HA -0.243 4.075 4.320 -0.002 0.000 0.218 16 A C 2.310 179.960 177.584 0.111 0.000 1.188 16 A CA 2.211 54.298 52.037 0.084 0.000 0.631 16 A CB -0.967 18.053 19.000 0.033 0.000 0.822 16 A HN 0.478 nan 8.150 nan 0.000 0.447 17 I N -1.905 118.739 120.570 0.123 0.000 2.252 17 I HA -0.159 4.009 4.170 -0.002 0.000 0.245 17 I C 2.264 178.539 176.117 0.263 0.000 1.102 17 I CA 1.494 62.870 61.300 0.126 0.000 1.385 17 I CB -0.914 37.164 38.000 0.131 0.000 1.064 17 I HN 0.562 nan 8.210 nan 0.000 0.414 18 Y N 1.868 122.299 120.300 0.218 0.000 2.200 18 Y HA -0.233 4.315 4.550 -0.003 0.000 0.290 18 Y C 2.824 178.874 175.900 0.250 0.000 1.137 18 Y CA 2.064 60.331 58.100 0.279 0.000 1.163 18 Y CB -0.375 38.191 38.460 0.176 0.000 0.988 18 Y HN 0.286 nan 8.280 nan 0.000 0.518 19 S N -0.708 115.089 115.700 0.161 0.000 2.481 19 S HA -0.173 4.295 4.470 -0.002 0.000 0.231 19 S C 1.893 176.534 174.600 0.068 0.000 0.996 19 S CA 0.702 58.936 58.200 0.057 0.000 0.942 19 S CB -1.251 62.020 63.200 0.119 0.000 0.768 19 S HN 0.505 nan 8.310 nan 0.000 0.520 20 F N 1.244 121.177 119.950 -0.030 0.000 2.146 20 F HA 0.143 4.670 4.527 -0.001 0.000 0.298 20 F C 1.877 177.684 175.800 0.013 0.000 1.096 20 F CA 0.744 58.711 58.000 -0.055 0.000 1.275 20 F CB -0.549 38.297 39.000 -0.256 0.000 1.008 20 F HN 0.178 nan 8.300 nan 0.000 0.480 21 W N 0.321 121.623 121.300 0.003 0.000 2.358 21 W HA -0.236 4.423 4.660 -0.002 0.000 0.303 21 W C 2.288 178.657 176.519 -0.250 0.000 1.208 21 W CA 0.470 57.737 57.345 -0.130 0.000 1.274 21 W CB -0.237 29.183 29.460 -0.068 0.000 1.138 21 W HN -0.027 nan 8.180 nan 0.000 0.515 22 I N -0.323 120.216 120.570 -0.052 0.000 2.163 22 I HA -0.315 3.854 4.170 -0.002 0.000 0.243 22 I C 2.218 178.288 176.117 -0.079 0.000 1.085 22 I CA 1.619 62.852 61.300 -0.111 0.000 1.347 22 I CB -1.896 36.006 38.000 -0.163 0.000 1.044 22 I HN 0.047 nan 8.210 nan 0.000 0.408 23 F N 1.403 121.221 119.950 -0.220 0.000 2.186 23 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 23 F C 2.239 177.864 175.800 -0.293 0.000 1.090 23 F CA 1.246 59.098 58.000 -0.246 0.000 1.307 23 F CB -0.268 38.562 39.000 -0.283 0.000 1.019 23 F HN -0.014 nan 8.300 nan 0.000 0.489 24 L N 0.589 121.415 121.223 -0.661 0.000 2.217 24 L HA 0.147 4.486 4.340 -0.002 0.000 0.211 24 L C 2.360 179.064 176.870 -0.276 0.000 1.107 24 L CA 1.673 56.142 54.840 -0.617 0.000 0.783 24 L CB -1.137 40.685 42.059 -0.395 0.000 0.919 24 L HN 0.181 nan 8.230 nan 0.000 0.442 25 A N -0.852 121.885 122.820 -0.137 0.000 1.968 25 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 25 A C 2.285 179.853 177.584 -0.027 0.000 1.169 25 A CA 1.149 53.164 52.037 -0.037 0.000 0.638 25 A CB -1.254 17.729 19.000 -0.029 0.000 0.812 25 A HN 0.464 nan 8.150 nan 0.000 0.446 26 G N -0.341 108.387 108.800 -0.121 0.000 2.408 26 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.217 26 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.217 26 G C 1.470 176.374 174.900 0.006 0.000 1.150 26 G CA 1.105 46.178 45.100 -0.045 0.000 0.776 26 G HN 0.446 nan 8.290 nan 0.000 0.542 27 L N 0.412 121.493 121.223 -0.237 0.000 2.109 27 L HA 0.221 4.560 4.340 -0.002 0.000 0.207 27 L C 2.605 179.484 176.870 0.016 0.000 1.086 27 L CA 1.131 55.892 54.840 -0.133 0.000 0.760 27 L CB -0.205 41.582 42.059 -0.453 0.000 0.910 27 L HN 0.216 nan 8.230 nan 0.000 0.437 28 I N -1.684 118.876 120.570 -0.016 0.000 2.252 28 I HA -0.312 3.856 4.170 -0.002 0.000 0.245 28 I C 2.305 178.465 176.117 0.072 0.000 1.102 28 I CA 1.353 62.662 61.300 0.014 0.000 1.385 28 I CB -0.444 37.588 38.000 0.053 0.000 1.064 28 I HN 0.316 nan 8.210 nan 0.000 0.414 29 Y N 0.748 121.106 120.300 0.096 0.000 2.165 29 Y HA -0.372 4.176 4.550 -0.002 0.000 0.286 29 Y C 2.549 178.526 175.900 0.128 0.000 1.155 29 Y CA 1.776 60.026 58.100 0.250 0.000 1.164 29 Y CB -0.591 37.982 38.460 0.188 0.000 0.978 29 Y HN 0.255 nan 8.280 nan 0.000 0.513 30 Y N 0.261 120.551 120.300 -0.016 0.000 2.114 30 Y HA -0.221 4.328 4.550 -0.003 0.000 0.284 30 Y C 2.015 177.815 175.900 -0.167 0.000 1.143 30 Y CA 2.017 60.054 58.100 -0.106 0.000 1.135 30 Y CB -0.860 37.576 38.460 -0.040 0.000 0.980 30 Y HN 0.155 nan 8.280 nan 0.000 0.499 31 L N -0.059 120.855 121.223 -0.515 0.000 2.093 31 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 31 L C 2.521 179.119 176.870 -0.454 0.000 1.085 31 L CA 1.541 56.044 54.840 -0.562 0.000 0.755 31 L CB -0.583 41.285 42.059 -0.318 0.000 0.904 31 L HN 0.227 nan 8.230 nan 0.000 0.435 32 Q N 0.174 119.694 119.800 -0.466 0.000 2.083 32 Q HA -0.154 4.184 4.340 -0.002 0.000 0.198 32 Q C 2.243 177.871 176.000 -0.619 0.000 0.969 32 Q CA 2.310 57.734 55.803 -0.632 0.000 0.838 32 Q CB -0.300 27.773 28.738 -1.108 0.000 0.900 32 Q HN 0.564 nan 8.270 nan 0.000 0.436 33 T N -2.176 112.044 114.554 -0.556 0.000 2.867 33 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 33 T C 1.603 176.100 174.700 -0.338 0.000 1.057 33 T CA 1.308 63.150 62.100 -0.429 0.000 1.136 33 T CB -0.231 68.395 68.868 -0.404 0.000 0.874 33 T HN 0.203 nan 8.240 nan 0.000 0.466 34 E N 1.809 121.790 120.200 -0.366 0.000 2.285 34 E HA 0.049 4.398 4.350 -0.002 0.000 0.194 34 E C 1.569 178.035 176.600 -0.222 0.000 0.997 34 E CA 0.528 56.752 56.400 -0.292 0.000 0.845 34 E CB -0.338 29.091 29.700 -0.451 0.000 0.782 34 E HN 0.554 nan 8.360 nan 0.000 0.491 35 N N -0.184 118.361 118.700 -0.259 0.000 2.322 35 N HA 0.078 4.817 4.740 -0.002 0.000 0.216 35 N C 0.339 175.750 175.510 -0.166 0.000 1.144 35 N CA 0.111 53.054 53.050 -0.178 0.000 0.830 35 N CB 0.284 38.662 38.487 -0.181 0.000 1.034 35 N HN 0.276 nan 8.380 nan 0.000 0.484 36 M N -0.515 118.944 119.600 -0.235 0.000 2.333 36 M HA 0.169 4.648 4.480 -0.002 0.000 0.257 36 M C 1.370 177.618 176.300 -0.085 0.000 1.078 36 M CA -0.014 55.099 55.300 -0.312 0.000 1.005 36 M CB 0.450 32.693 32.600 -0.596 0.000 1.444 36 M HN 0.006 nan 8.290 nan 0.000 0.496 37 R N 0.624 121.100 120.500 -0.040 0.000 2.189 37 R HA 0.030 4.369 4.340 -0.002 0.000 0.223 37 R C 0.226 176.567 176.300 0.068 0.000 1.092 37 R CA 0.780 56.889 56.100 0.015 0.000 0.989 37 R CB 0.118 30.430 30.300 0.020 0.000 0.876 37 R HN 0.313 nan 8.270 nan 0.000 0.457 38 E N -0.873 119.380 120.200 0.089 0.000 2.256 38 E HA 0.282 4.631 4.350 -0.002 0.000 0.267 38 E C 0.327 177.008 176.600 0.134 0.000 0.892 38 E CA -0.087 56.367 56.400 0.090 0.000 0.775 38 E CB 1.946 31.680 29.700 0.057 0.000 1.207 38 E HN 0.211 nan 8.360 nan 0.000 0.420 39 G N 1.654 110.494 108.800 0.066 0.000 2.253 39 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.251 39 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.251 39 G C -0.160 174.659 174.900 -0.134 0.000 0.998 39 G CA 0.265 45.347 45.100 -0.030 0.000 0.621 39 G HN 0.421 nan 8.290 nan 0.000 0.524 40 Y N 1.175 121.464 120.300 -0.019 0.000 2.488 40 Y HA 0.588 5.136 4.550 -0.003 0.000 0.325 40 Y C -1.676 174.219 175.900 -0.008 0.000 1.204 40 Y CA -2.092 56.000 58.100 -0.014 0.000 1.229 40 Y CB 0.735 39.186 38.460 -0.014 0.000 1.274 40 Y HN -0.035 nan 8.280 nan 0.000 0.493 41 P HA 0.108 nan 4.420 nan 0.000 0.268 41 P C -0.904 176.365 177.300 -0.052 0.000 1.205 41 P CA -0.152 63.014 63.100 0.110 0.000 0.771 41 P CB 0.424 32.178 31.700 0.089 0.000 0.858 42 L N 2.271 123.427 121.223 -0.112 0.000 2.485 42 L HA 0.105 4.444 4.340 -0.002 0.000 0.275 42 L C 0.992 177.813 176.870 -0.080 0.000 1.207 42 L CA 0.519 55.250 54.840 -0.182 0.000 0.855 42 L CB -0.113 41.855 42.059 -0.152 0.000 1.114 42 L HN 0.415 nan 8.230 nan 0.000 0.485 43 E N 1.876 122.023 120.200 -0.088 0.000 2.281 43 E HA 0.370 4.719 4.350 -0.002 0.000 0.262 43 E C -0.881 175.694 176.600 -0.042 0.000 0.933 43 E CA -0.942 55.426 56.400 -0.053 0.000 0.809 43 E CB 1.414 31.078 29.700 -0.059 0.000 1.242 43 E HN 0.531 nan 8.360 nan 0.000 0.418 44 N N 0.940 119.627 118.700 -0.021 0.000 2.408 44 N HA 0.031 4.770 4.740 -0.002 0.000 0.260 44 N C 0.382 175.886 175.510 -0.010 0.000 1.242 44 N CA -0.107 52.939 53.050 -0.006 0.000 0.959 44 N CB 0.642 39.134 38.487 0.008 0.000 1.201 44 N HN 0.500 nan 8.380 nan 0.000 0.511 45 E N 0.115 120.325 120.200 0.017 0.000 2.401 45 E HA -0.186 4.162 4.350 -0.002 0.000 0.199 45 E C 0.339 176.941 176.600 0.004 0.000 1.023 45 E CA 1.059 57.466 56.400 0.011 0.000 0.859 45 E CB -0.110 29.677 29.700 0.144 0.000 0.780 45 E HN 0.576 nan 8.360 nan 0.000 0.523 46 D N -1.248 119.162 120.400 0.016 0.000 2.271 46 D HA 0.028 4.667 4.640 -0.002 0.000 0.206 46 D C 1.436 177.729 176.300 -0.012 0.000 0.967 46 D CA 0.875 54.881 54.000 0.010 0.000 0.867 46 D CB 0.229 41.039 40.800 0.017 0.000 0.960 46 D HN 0.174 nan 8.370 nan 0.000 0.509 47 G N -0.327 108.460 108.800 -0.021 0.000 2.380 47 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.197 47 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.197 47 G C 0.589 175.476 174.900 -0.021 0.000 1.001 47 G CA 0.027 45.109 45.100 -0.029 0.000 0.668 47 G HN 0.616 nan 8.290 nan 0.000 0.483 48 T N 0.691 115.239 114.554 -0.011 0.000 2.802 48 T HA 0.517 4.866 4.350 -0.002 0.000 0.305 48 T C -2.486 172.210 174.700 -0.006 0.000 1.053 48 T CA -0.985 61.111 62.100 -0.006 0.000 1.058 48 T CB 1.278 70.146 68.868 0.000 0.000 0.988 48 T HN 0.094 nan 8.240 nan 0.000 0.539 49 P HA 0.297 nan 4.420 nan 0.000 0.264 49 P C -0.441 176.864 177.300 0.007 0.000 1.193 49 P CA -0.067 63.035 63.100 0.004 0.000 0.763 49 P CB 0.119 31.828 31.700 0.014 0.000 0.810 50 A N 3.937 126.760 122.820 0.005 0.000 2.462 50 A HA 0.391 4.709 4.320 -0.002 0.000 0.243 50 A C 1.623 179.219 177.584 0.021 0.000 1.076 50 A CA 0.419 52.462 52.037 0.010 0.000 0.773 50 A CB -0.139 18.864 19.000 0.005 0.000 1.010 50 A HN 0.603 nan 8.150 nan 0.000 0.493 51 A N 2.643 125.475 122.820 0.020 0.000 1.841 51 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 51 A C 1.368 178.969 177.584 0.029 0.000 1.199 51 A CA 1.830 53.880 52.037 0.022 0.000 0.621 51 A CB -0.735 18.276 19.000 0.018 0.000 0.835 51 A HN 0.943 nan 8.150 nan 0.000 0.445 52 N N 0.020 118.738 118.700 0.031 0.000 2.405 52 N HA 0.195 4.934 4.740 -0.002 0.000 0.260 52 N C -0.007 175.537 175.510 0.058 0.000 1.152 52 N CA 0.097 53.171 53.050 0.040 0.000 0.948 52 N CB 1.057 39.565 38.487 0.035 0.000 1.111 52 N HN 0.287 nan 8.380 nan 0.000 0.485 53 Q N 3.319 123.164 119.800 0.074 0.000 2.220 53 Q HA 0.327 4.666 4.340 -0.002 0.000 0.205 53 Q C -0.120 175.982 176.000 0.170 0.000 0.865 53 Q CA 0.073 55.946 55.803 0.116 0.000 0.960 53 Q CB -0.282 28.515 28.738 0.097 0.000 1.097 53 Q HN 0.800 nan 8.270 nan 0.000 0.493 54 G N 1.012 109.899 108.800 0.144 0.000 2.777 54 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.686 54 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.686 54 G C -1.700 173.278 174.900 0.130 0.000 1.177 54 G CA -0.360 44.845 45.100 0.175 0.000 0.775 54 G HN 0.200 nan 8.290 nan 0.000 0.613 55 P HA 0.032 nan 4.420 nan 0.000 0.226 55 P C 0.524 177.741 177.300 -0.138 0.000 1.153 55 P CA 0.811 63.877 63.100 -0.057 0.000 0.777 55 P CB 0.105 31.715 31.700 -0.150 0.000 0.794 56 F N 1.832 121.782 119.950 -0.001 0.000 2.424 56 F HA 0.340 4.867 4.527 0.000 0.000 0.356 56 F C -1.586 174.161 175.800 -0.089 0.000 1.110 56 F CA -2.495 55.478 58.000 -0.045 0.000 1.161 56 F CB -0.379 38.520 39.000 -0.167 0.000 1.115 56 F HN -0.209 nan 8.300 nan 0.000 0.507 57 P HA -0.030 nan 4.420 nan 0.000 0.264 57 P C -0.357 176.920 177.300 -0.037 0.000 1.179 57 P CA 0.023 63.146 63.100 0.039 0.000 0.763 57 P CB 0.499 32.250 31.700 0.085 0.000 0.806 58 L N 5.839 127.040 121.223 -0.036 0.000 2.455 58 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 58 L C -1.418 175.421 176.870 -0.052 0.000 1.174 58 L CA -1.455 53.346 54.840 -0.065 0.000 0.869 58 L CB 0.039 42.089 42.059 -0.016 0.000 1.130 58 L HN 0.328 nan 8.230 nan 0.000 0.474 59 P HA 0.113 nan 4.420 nan 0.000 0.275 59 P C -1.335 175.949 177.300 -0.027 0.000 1.227 59 P CA -0.703 62.364 63.100 -0.055 0.000 0.781 59 P CB 0.723 32.374 31.700 -0.081 0.000 0.906 60 K N 3.153 123.546 120.400 -0.012 0.000 2.295 60 K HA 0.364 4.683 4.320 -0.002 0.000 0.270 60 K C -2.465 174.123 176.600 -0.020 0.000 1.011 60 K CA -1.742 54.540 56.287 -0.009 0.000 0.953 60 K CB -1.454 31.045 32.500 -0.002 0.000 0.956 60 K HN 0.246 nan 8.250 nan 0.000 0.477 61 P HA -0.058 nan 4.420 nan 0.000 0.264 61 P C -0.955 176.310 177.300 -0.059 0.000 1.193 61 P CA 0.037 63.117 63.100 -0.032 0.000 0.763 61 P CB 0.574 32.263 31.700 -0.018 0.000 0.810 62 K N 2.238 122.581 120.400 -0.095 0.000 2.123 62 K HA 0.469 4.787 4.320 -0.002 0.000 0.259 62 K C -0.851 175.616 176.600 -0.221 0.000 0.960 62 K CA -0.342 55.834 56.287 -0.185 0.000 0.872 62 K CB 0.876 33.224 32.500 -0.254 0.000 1.079 62 K HN 0.285 nan 8.250 nan 0.000 0.440 63 T N 3.971 118.368 114.554 -0.262 0.000 2.840 63 T HA 0.386 4.735 4.350 -0.002 0.000 0.287 63 T C -1.000 173.547 174.700 -0.256 0.000 0.991 63 T CA -0.463 61.524 62.100 -0.187 0.000 0.964 63 T CB 0.110 68.932 68.868 -0.076 0.000 0.954 63 T HN 0.292 nan 8.240 nan 0.000 0.438 64 F N 2.539 122.490 119.950 0.002 0.000 2.384 64 F HA 0.501 5.027 4.527 -0.002 0.000 0.338 64 F C 0.775 176.572 175.800 -0.004 0.000 1.103 64 F CA -1.190 56.809 58.000 -0.001 0.000 1.157 64 F CB 0.717 39.717 39.000 -0.000 0.000 1.167 64 F HN 0.385 nan 8.300 nan 0.000 0.529 65 I N 5.098 125.780 120.570 0.187 0.000 2.313 65 I HA 0.167 4.335 4.170 -0.002 0.000 0.286 65 I C -0.523 175.638 176.117 0.073 0.000 1.091 65 I CA -0.511 60.845 61.300 0.094 0.000 1.216 65 I CB 0.296 38.324 38.000 0.046 0.000 1.434 65 I HN 0.352 nan 8.210 nan 0.000 0.487 66 L N 8.641 129.901 121.223 0.063 0.000 2.514 66 L HA 0.104 4.442 4.340 -0.002 0.000 0.280 66 L C -1.607 175.247 176.870 -0.027 0.000 1.223 66 L CA -0.710 54.143 54.840 0.020 0.000 0.864 66 L CB -0.121 41.953 42.059 0.025 0.000 1.118 66 L HN 0.381 nan 8.230 nan 0.000 0.494 67 P HA 0.099 nan 4.420 nan 0.000 0.274 67 P C -0.767 176.415 177.300 -0.197 0.000 1.237 67 P CA -0.292 62.650 63.100 -0.265 0.000 0.793 67 P CB 0.424 31.886 31.700 -0.398 0.000 0.977 68 H N -0.266 118.805 119.070 0.002 0.000 2.826 68 H HA -0.094 4.461 4.556 -0.002 0.000 0.306 68 H C 1.026 176.361 175.328 0.012 0.000 1.235 68 H CA 0.698 56.748 56.048 0.005 0.000 1.150 68 H CB -2.447 27.315 29.762 -0.001 0.000 1.409 68 H HN 0.927 nan 8.280 nan 0.000 0.420 69 G N 0.671 109.497 108.800 0.045 0.000 2.366 69 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.299 69 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.299 69 G C 0.849 175.777 174.900 0.047 0.000 1.020 69 G CA 0.484 45.608 45.100 0.039 0.000 1.026 69 G HN 0.690 nan 8.290 nan 0.000 0.512 70 R N -0.148 120.379 120.500 0.045 0.000 2.388 70 R HA 0.388 4.726 4.340 -0.002 0.000 0.247 70 R C 1.751 178.073 176.300 0.038 0.000 0.931 70 R CA 0.638 56.765 56.100 0.045 0.000 1.082 70 R CB 0.113 30.444 30.300 0.052 0.000 1.135 70 R HN 1.385 nan 8.270 nan 0.000 0.525 71 G N 0.934 109.755 108.800 0.034 0.000 2.503 71 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.235 71 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.235 71 G C -0.190 174.736 174.900 0.043 0.000 1.179 71 G CA -0.152 44.969 45.100 0.035 0.000 0.944 71 G HN 0.314 nan 8.290 nan 0.000 0.580 72 T N -1.820 112.765 114.554 0.052 0.000 2.883 72 T HA 0.720 5.069 4.350 -0.002 0.000 0.296 72 T C -0.694 174.060 174.700 0.091 0.000 1.117 72 T CA -0.442 61.703 62.100 0.074 0.000 1.006 72 T CB 2.312 71.214 68.868 0.056 0.000 1.191 72 T HN 1.494 nan 8.240 nan 0.000 0.508 73 L N 1.756 123.068 121.223 0.148 0.000 2.372 73 L HA 0.562 4.901 4.340 -0.002 0.000 0.274 73 L C -1.135 175.842 176.870 0.178 0.000 0.988 73 L CA -0.461 54.479 54.840 0.166 0.000 0.833 73 L CB 1.791 43.973 42.059 0.205 0.000 1.236 73 L HN 0.963 nan 8.230 nan 0.000 0.410 74 T N 4.075 118.690 114.554 0.102 0.000 2.788 74 T HA 0.450 4.798 4.350 -0.002 0.000 0.296 74 T C -0.574 174.163 174.700 0.062 0.000 1.009 74 T CA -0.270 61.864 62.100 0.057 0.000 0.949 74 T CB 1.927 70.811 68.868 0.026 0.000 0.946 74 T HN 0.323 nan 8.240 nan 0.000 0.453 75 V N 6.157 126.109 119.914 0.063 0.000 2.709 75 V HA 0.576 4.695 4.120 -0.002 0.000 0.308 75 V C -2.350 173.760 176.094 0.026 0.000 1.062 75 V CA -2.646 59.694 62.300 0.068 0.000 0.901 75 V CB 2.595 34.500 31.823 0.137 0.000 1.003 75 V HN 0.616 nan 8.190 nan 0.000 0.425 76 P HA 0.317 nan 4.420 nan 0.000 0.268 76 P C -0.276 177.044 177.300 0.034 0.000 1.204 76 P CA 0.436 63.557 63.100 0.036 0.000 0.768 76 P CB 1.171 32.890 31.700 0.031 0.000 0.842 77 G N 3.043 111.869 108.800 0.042 0.000 2.949 77 G HA2 0.644 4.603 3.960 -0.002 0.000 0.285 77 G HA3 0.644 4.603 3.960 -0.002 0.000 0.285 77 G C -2.944 171.975 174.900 0.033 0.000 1.395 77 G CA -1.374 43.747 45.100 0.035 0.000 0.901 77 G HN 0.269 nan 8.290 nan 0.000 0.519 78 P HA 0.213 nan 4.420 nan 0.000 0.276 78 P C -0.161 177.149 177.300 0.017 0.000 1.243 78 P CA -0.398 62.714 63.100 0.020 0.000 0.768 78 P CB 0.891 32.600 31.700 0.016 0.000 0.856 79 E N 1.905 122.111 120.200 0.010 0.000 2.442 79 E HA -0.041 4.307 4.350 -0.002 0.000 0.262 79 E C 0.220 176.819 176.600 -0.001 0.000 1.004 79 E CA 0.120 56.522 56.400 0.002 0.000 0.928 79 E CB 0.347 30.039 29.700 -0.014 0.000 0.937 79 E HN 0.436 nan 8.360 nan 0.000 0.446 80 S N 1.775 117.476 115.700 0.000 0.000 2.607 80 S HA -0.054 4.415 4.470 -0.002 0.000 0.224 80 S C 0.408 175.000 174.600 -0.012 0.000 0.969 80 S CA -0.037 58.165 58.200 0.002 0.000 0.927 80 S CB -0.079 63.130 63.200 0.014 0.000 0.772 80 S HN 0.509 nan 8.310 nan 0.000 0.533 81 E N 2.411 122.591 120.200 -0.033 0.000 2.104 81 E HA 0.129 4.478 4.350 -0.002 0.000 0.278 81 E C -0.487 176.084 176.600 -0.048 0.000 1.127 81 E CA 0.151 56.516 56.400 -0.058 0.000 0.897 81 E CB 0.823 30.475 29.700 -0.080 0.000 1.043 81 E HN 0.674 nan 8.360 nan 0.000 0.410 82 D N 1.264 121.638 120.400 -0.043 0.000 2.486 82 D HA -0.018 4.621 4.640 -0.002 0.000 0.243 82 D C 0.411 176.690 176.300 -0.035 0.000 1.146 82 D CA -0.331 53.651 54.000 -0.029 0.000 0.821 82 D CB 0.027 40.823 40.800 -0.007 0.000 1.201 82 D HN 0.238 nan 8.370 nan 0.000 0.525 83 R N 1.168 121.632 120.500 -0.059 0.000 2.643 83 R HA 0.445 4.784 4.340 -0.002 0.000 0.270 83 R C -2.347 173.898 176.300 -0.091 0.000 1.061 83 R CA -1.240 54.818 56.100 -0.071 0.000 1.107 83 R CB -0.729 29.480 30.300 -0.151 0.000 0.999 83 R HN -0.187 nan 8.270 nan 0.000 0.460 84 P HA 0.047 nan 4.420 nan 0.000 0.266 84 P C -0.639 176.604 177.300 -0.094 0.000 1.215 84 P CA -0.018 63.047 63.100 -0.059 0.000 0.763 84 P CB 0.410 32.095 31.700 -0.024 0.000 0.806 85 I N 2.907 123.419 120.570 -0.097 0.000 2.256 85 I HA 0.190 4.358 4.170 -0.002 0.000 0.294 85 I C 0.806 176.881 176.117 -0.071 0.000 1.127 85 I CA -0.899 60.333 61.300 -0.113 0.000 1.247 85 I CB -0.176 37.752 38.000 -0.119 0.000 1.460 85 I HN 0.313 nan 8.210 nan 0.000 0.511 86 A N 7.448 130.230 122.820 -0.063 0.000 2.981 86 A HA 0.464 4.783 4.320 -0.002 0.000 0.280 86 A C -0.221 177.348 177.584 -0.026 0.000 1.743 86 A CA 0.121 52.136 52.037 -0.037 0.000 1.430 86 A CB -0.413 18.568 19.000 -0.031 0.000 1.085 86 A HN 0.584 nan 8.150 nan 0.000 0.597 87 L N 0.288 121.506 121.223 -0.008 0.000 2.600 87 L HA 0.868 5.207 4.340 -0.002 0.000 0.257 87 L C -0.542 176.364 176.870 0.060 0.000 1.048 87 L CA 0.183 55.040 54.840 0.028 0.000 0.869 87 L CB 2.071 44.144 42.059 0.023 0.000 1.482 87 L HN 0.721 nan 8.230 nan 0.000 0.408 88 A N 1.462 124.344 122.820 0.104 0.000 2.566 88 A HA 0.674 4.992 4.320 -0.002 0.000 0.297 88 A C -1.030 176.593 177.584 0.065 0.000 1.059 88 A CA -0.675 51.422 52.037 0.100 0.000 0.691 88 A CB 1.376 20.398 19.000 0.036 0.000 1.282 88 A HN 0.648 nan 8.150 nan 0.000 0.401 89 R N 0.544 121.058 120.500 0.024 0.000 2.638 89 R HA 0.208 4.547 4.340 -0.002 0.000 0.268 89 R C 1.160 177.345 176.300 -0.192 0.000 1.006 89 R CA 1.301 57.254 56.100 -0.244 0.000 1.088 89 R CB 0.385 30.623 30.300 -0.104 0.000 0.950 89 R HN 0.892 nan 8.270 nan 0.000 0.419 90 T N -0.276 114.138 114.554 -0.234 0.000 3.010 90 T HA 0.420 4.768 4.350 -0.002 0.000 0.257 90 T C -0.017 174.558 174.700 -0.208 0.000 1.020 90 T CA 0.114 62.122 62.100 -0.153 0.000 0.938 90 T CB 0.715 69.527 68.868 -0.093 0.000 1.049 90 T HN 0.541 nan 8.240 nan 0.000 0.522 91 A N 0.299 122.972 122.820 -0.246 0.000 2.574 91 A HA 0.694 5.013 4.320 -0.002 0.000 0.297 91 A C 0.795 178.270 177.584 -0.182 0.000 1.062 91 A CA -0.522 51.321 52.037 -0.324 0.000 0.686 91 A CB 1.104 19.650 19.000 -0.756 0.000 1.285 91 A HN 0.008 nan 8.150 nan 0.000 0.403 92 V N 1.315 121.145 119.914 -0.141 0.000 2.287 92 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 92 V C 1.598 177.678 176.094 -0.024 0.000 1.053 92 V CA 2.314 64.574 62.300 -0.068 0.000 1.027 92 V CB -0.933 30.855 31.823 -0.059 0.000 0.646 92 V HN 1.003 nan 8.190 nan 0.000 0.447 93 S N 0.801 116.487 115.700 -0.023 0.000 2.537 93 S HA 0.092 4.560 4.470 -0.002 0.000 0.286 93 S C 0.062 174.754 174.600 0.153 0.000 1.299 93 S CA -0.472 57.766 58.200 0.063 0.000 1.067 93 S CB 0.305 63.558 63.200 0.089 0.000 0.864 93 S HN 0.485 nan 8.310 nan 0.000 0.494 94 E N 1.195 121.475 120.200 0.133 0.000 2.442 94 E HA 0.263 4.612 4.350 -0.002 0.000 0.260 94 E C 1.304 178.013 176.600 0.181 0.000 1.148 94 E CA 0.999 57.486 56.400 0.144 0.000 0.976 94 E CB 0.169 29.922 29.700 0.089 0.000 0.967 94 E HN 1.154 nan 8.360 nan 0.000 0.454 95 G N 0.844 109.719 108.800 0.126 0.000 2.141 95 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.231 95 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.231 95 G C -0.153 174.662 174.900 -0.141 0.000 0.984 95 G CA -0.077 45.017 45.100 -0.010 0.000 0.660 95 G HN 0.319 nan 8.290 nan 0.000 0.525 96 F N 0.510 120.459 119.950 -0.003 0.000 2.518 96 F HA 0.664 5.189 4.527 -0.003 0.000 0.338 96 F C -1.573 174.211 175.800 -0.027 0.000 1.065 96 F CA -2.276 55.702 58.000 -0.035 0.000 1.012 96 F CB 0.944 39.897 39.000 -0.079 0.000 1.297 96 F HN -0.166 nan 8.300 nan 0.000 0.489 97 P HA 0.032 nan 4.420 nan 0.000 0.269 97 P C -1.288 176.003 177.300 -0.015 0.000 1.217 97 P CA 0.326 63.499 63.100 0.122 0.000 0.783 97 P CB 0.284 32.049 31.700 0.109 0.000 0.898 98 H N 0.320 119.423 119.070 0.056 0.000 2.860 98 H HA 0.449 5.003 4.556 -0.002 0.000 0.312 98 H C -0.300 175.046 175.328 0.031 0.000 0.995 98 H CA -0.701 55.368 56.048 0.036 0.000 1.311 98 H CB 1.466 31.239 29.762 0.018 0.000 1.478 98 H HN 0.442 nan 8.280 nan 0.000 0.508 99 A N 5.736 128.609 122.820 0.088 0.000 2.371 99 A HA 0.273 4.592 4.320 -0.002 0.000 0.257 99 A C -2.086 175.528 177.584 0.050 0.000 1.089 99 A CA -1.349 50.726 52.037 0.065 0.000 0.794 99 A CB -0.067 18.953 19.000 0.034 0.000 1.029 99 A HN 0.414 nan 8.150 nan 0.000 0.488 100 P HA -0.004 nan 4.420 nan 0.000 0.264 100 P C 0.846 178.141 177.300 -0.009 0.000 1.193 100 P CA 0.576 63.670 63.100 -0.010 0.000 0.763 100 P CB 0.656 32.320 31.700 -0.059 0.000 0.810 101 T N 0.767 115.314 114.554 -0.011 0.000 2.896 101 T HA 0.090 4.439 4.350 -0.002 0.000 0.263 101 T C 1.293 175.983 174.700 -0.017 0.000 1.050 101 T CA 1.109 63.204 62.100 -0.009 0.000 1.140 101 T CB -0.448 68.417 68.868 -0.005 0.000 0.877 101 T HN 0.457 nan 8.240 nan 0.000 0.457 102 G N 0.667 109.450 108.800 -0.029 0.000 3.414 102 G HA2 0.452 4.410 3.960 -0.002 0.000 0.189 102 G HA3 0.452 4.410 3.960 -0.002 0.000 0.189 102 G C -1.317 173.548 174.900 -0.059 0.000 1.329 102 G CA -0.256 44.825 45.100 -0.032 0.000 0.851 102 G HN 0.325 nan 8.290 nan 0.000 0.671 103 D N 0.816 121.177 120.400 -0.066 0.000 2.359 103 D HA 0.362 5.001 4.640 -0.002 0.000 0.230 103 D C -0.881 175.316 176.300 -0.172 0.000 1.118 103 D CA -2.256 51.677 54.000 -0.113 0.000 0.844 103 D CB 1.906 42.668 40.800 -0.063 0.000 1.059 103 D HN -0.036 nan 8.370 nan 0.000 0.493 104 P HA -0.254 nan 4.420 nan 0.000 0.216 104 P C 1.642 178.754 177.300 -0.313 0.000 1.154 104 P CA 1.164 63.998 63.100 -0.444 0.000 0.865 104 P CB 0.192 31.288 31.700 -1.007 0.000 0.789 105 M N -0.076 119.333 119.600 -0.319 0.000 2.065 105 M HA -0.147 4.331 4.480 -0.002 0.000 0.259 105 M C 2.215 178.589 176.300 0.123 0.000 1.069 105 M CA 1.848 57.070 55.300 -0.130 0.000 1.110 105 M CB -1.373 31.120 32.600 -0.179 0.000 1.328 105 M HN 0.032 nan 8.290 nan 0.000 0.405 106 K N -0.139 120.318 120.400 0.095 0.000 2.097 106 K HA -0.132 4.186 4.320 -0.002 0.000 0.205 106 K C 1.341 178.025 176.600 0.140 0.000 1.050 106 K CA 1.036 57.403 56.287 0.134 0.000 0.938 106 K CB -0.056 32.487 32.500 0.072 0.000 0.718 106 K HN 0.343 nan 8.250 nan 0.000 0.442 107 D N -0.419 120.028 120.400 0.078 0.000 2.348 107 D HA 0.010 4.649 4.640 -0.002 0.000 0.211 107 D C 0.508 176.868 176.300 0.099 0.000 0.998 107 D CA 0.551 54.596 54.000 0.075 0.000 0.873 107 D CB 0.378 41.173 40.800 -0.008 0.000 0.925 107 D HN 0.319 nan 8.370 nan 0.000 0.524 108 G N 1.121 110.018 108.800 0.162 0.000 2.392 108 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.290 108 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.290 108 G C -0.300 174.533 174.900 -0.112 0.000 1.032 108 G CA 0.138 45.323 45.100 0.141 0.000 1.269 108 G HN 0.279 nan 8.290 nan 0.000 0.511 109 V N 0.470 120.361 119.914 -0.038 0.000 2.971 109 V HA 0.910 5.028 4.120 -0.002 0.000 0.309 109 V C 1.175 177.296 176.094 0.044 0.000 1.130 109 V CA 0.852 63.122 62.300 -0.050 0.000 0.964 109 V CB 1.692 33.473 31.823 -0.070 0.000 1.029 109 V HN 2.523 nan 8.190 nan 0.000 0.427 110 G N 6.304 115.134 108.800 0.049 0.000 2.527 110 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.268 110 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.268 110 G C -1.371 173.590 174.900 0.101 0.000 1.175 110 G CA 0.259 45.422 45.100 0.106 0.000 0.962 110 G HN 0.691 nan 8.290 nan 0.000 0.560 111 P HA 0.150 nan 4.420 nan 0.000 0.231 111 P C 1.056 178.426 177.300 0.116 0.000 1.158 111 P CA 2.083 65.225 63.100 0.071 0.000 0.763 111 P CB -0.152 31.538 31.700 -0.016 0.000 0.805 112 A N -0.870 122.063 122.820 0.187 0.000 2.387 112 A HA 0.267 4.585 4.320 -0.002 0.000 0.234 112 A C 1.127 178.818 177.584 0.178 0.000 1.253 112 A CA -0.083 52.050 52.037 0.161 0.000 0.894 112 A CB -0.386 18.691 19.000 0.127 0.000 0.963 112 A HN 0.095 nan 8.150 nan 0.000 0.508 113 S N 0.819 116.584 115.700 0.108 0.000 2.587 113 S HA 0.367 4.835 4.470 -0.002 0.000 0.260 113 S C -0.199 174.512 174.600 0.186 0.000 1.353 113 S CA 0.353 58.571 58.200 0.031 0.000 0.995 113 S CB 0.129 63.303 63.200 -0.043 0.000 0.912 113 S HN 0.749 nan 8.310 nan 0.000 0.568 114 W N -1.450 119.860 121.300 0.017 0.000 3.248 114 W HA 0.599 5.258 4.660 -0.002 0.000 0.311 114 W C -2.235 174.287 176.519 0.005 0.000 1.258 114 W CA -1.033 56.322 57.345 0.015 0.000 1.191 114 W CB 0.215 29.687 29.460 0.020 0.000 1.389 114 W HN 0.351 nan 8.180 nan 0.000 0.561 115 V N 2.009 122.125 119.914 0.336 0.000 2.732 115 V HA 0.597 4.716 4.120 -0.002 0.000 0.310 115 V C 0.674 176.998 176.094 0.384 0.000 1.053 115 V CA -0.733 61.681 62.300 0.189 0.000 0.957 115 V CB 1.240 33.119 31.823 0.094 0.000 1.018 115 V HN 0.714 nan 8.190 nan 0.000 0.452 116 A N 4.130 127.102 122.820 0.253 0.000 3.030 116 A HA 0.271 4.590 4.320 -0.002 0.000 0.273 116 A C 0.729 178.408 177.584 0.158 0.000 1.841 116 A CA -0.072 52.136 52.037 0.285 0.000 1.479 116 A CB -0.790 18.320 19.000 0.183 0.000 1.048 116 A HN 0.797 nan 8.150 nan 0.000 0.612 117 R N 0.333 120.923 120.500 0.149 0.000 2.649 117 R HA 0.242 4.581 4.340 -0.002 0.000 0.270 117 R C 0.629 176.965 176.300 0.061 0.000 1.105 117 R CA -0.772 55.379 56.100 0.085 0.000 1.193 117 R CB 0.642 30.986 30.300 0.073 0.000 1.120 117 R HN 0.703 nan 8.270 nan 0.000 0.561 118 R N 1.407 121.932 120.500 0.042 0.000 2.504 118 R HA -0.142 4.196 4.340 -0.002 0.000 0.291 118 R C -0.403 175.908 176.300 0.019 0.000 0.974 118 R CA 0.378 56.496 56.100 0.031 0.000 1.077 118 R CB 0.144 30.461 30.300 0.027 0.000 0.926 118 R HN 0.459 nan 8.270 nan 0.000 0.407 119 D N 5.561 125.969 120.400 0.014 0.000 2.934 119 D HA 0.188 4.826 4.640 -0.002 0.000 0.237 119 D C -0.921 175.377 176.300 -0.002 0.000 1.158 119 D CA 0.146 54.144 54.000 -0.004 0.000 0.971 119 D CB -0.239 40.557 40.800 -0.007 0.000 1.123 119 D HN 0.348 nan 8.370 nan 0.000 0.467 120 L N 0.998 122.223 121.223 0.004 0.000 2.506 120 L HA 0.439 4.777 4.340 -0.002 0.000 0.257 120 L C -2.436 174.443 176.870 0.015 0.000 0.964 120 L CA -2.219 52.628 54.840 0.011 0.000 0.836 120 L CB 2.593 44.663 42.059 0.019 0.000 1.384 120 L HN -0.080 nan 8.230 nan 0.000 0.410 121 P HA 0.050 nan 4.420 nan 0.000 0.272 121 P C -0.966 176.355 177.300 0.034 0.000 1.223 121 P CA -0.281 62.839 63.100 0.033 0.000 0.784 121 P CB 0.538 32.263 31.700 0.042 0.000 0.923 122 E N 1.636 121.863 120.200 0.044 0.000 2.324 122 E HA 0.137 4.486 4.350 -0.002 0.000 0.271 122 E C -0.759 175.857 176.600 0.027 0.000 1.028 122 E CA -0.418 56.005 56.400 0.038 0.000 0.890 122 E CB 0.105 29.831 29.700 0.044 0.000 1.004 122 E HN 0.178 nan 8.360 nan 0.000 0.431 123 L N 4.471 125.702 121.223 0.013 0.000 2.421 123 L HA 0.203 4.541 4.340 -0.002 0.000 0.263 123 L C 0.393 177.244 176.870 -0.031 0.000 1.122 123 L CA -0.038 54.781 54.840 -0.035 0.000 0.804 123 L CB 1.046 43.050 42.059 -0.093 0.000 1.150 123 L HN 0.723 nan 8.230 nan 0.000 0.457 124 D N 0.203 120.559 120.400 -0.072 0.000 2.511 124 D HA 0.188 4.826 4.640 -0.002 0.000 0.276 124 D C 1.090 177.343 176.300 -0.079 0.000 1.220 124 D CA -0.002 53.967 54.000 -0.052 0.000 1.077 124 D CB 0.113 40.902 40.800 -0.019 0.000 1.126 124 D HN 0.508 nan 8.370 nan 0.000 0.583 125 G N -1.558 107.159 108.800 -0.138 0.000 2.448 125 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.219 125 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.219 125 G C 1.125 175.873 174.900 -0.253 0.000 1.127 125 G CA 0.627 45.610 45.100 -0.194 0.000 0.766 125 G HN 0.556 nan 8.290 nan 0.000 0.552 126 H N -0.230 118.771 119.070 -0.116 0.000 2.539 126 H HA 0.213 4.768 4.556 -0.002 0.000 0.269 126 H C 2.172 177.173 175.328 -0.544 0.000 0.980 126 H CA 0.454 56.335 56.048 -0.279 0.000 1.152 126 H CB 0.435 29.964 29.762 -0.387 0.000 1.407 126 H HN 0.429 nan 8.280 nan 0.000 0.564 127 G N 0.785 109.222 108.800 -0.606 0.000 2.175 127 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 127 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 127 G C 0.009 174.715 174.900 -0.323 0.000 0.982 127 G CA 0.141 44.772 45.100 -0.781 0.000 0.641 127 G HN 0.556 nan 8.290 nan 0.000 0.527 128 H N 0.371 119.375 119.070 -0.110 0.000 2.509 128 H HA 0.499 5.053 4.556 -0.002 0.000 0.359 128 H C 0.411 175.706 175.328 -0.056 0.000 1.253 128 H CA -0.799 55.215 56.048 -0.056 0.000 1.373 128 H CB 0.442 30.198 29.762 -0.011 0.000 1.555 128 H HN 0.100 nan 8.280 nan 0.000 0.586 129 N N 1.409 120.160 118.700 0.086 0.000 2.492 129 N HA -0.056 4.683 4.740 -0.002 0.000 0.262 129 N C 1.014 176.546 175.510 0.037 0.000 1.202 129 N CA 0.143 53.217 53.050 0.040 0.000 0.926 129 N CB 1.055 39.558 38.487 0.027 0.000 1.078 129 N HN 0.594 nan 8.380 nan 0.000 0.454 130 K N 1.827 122.248 120.400 0.034 0.000 2.031 130 K HA 0.086 4.404 4.320 -0.002 0.000 0.205 130 K C 0.164 176.780 176.600 0.027 0.000 1.049 130 K CA 0.849 57.154 56.287 0.030 0.000 0.939 130 K CB 0.186 32.709 32.500 0.037 0.000 0.717 130 K HN 0.497 nan 8.250 nan 0.000 0.438 131 I N 1.161 121.778 120.570 0.078 0.000 2.460 131 I HA 0.239 4.407 4.170 -0.002 0.000 0.298 131 I C -0.487 175.672 176.117 0.069 0.000 0.989 131 I CA -0.600 60.776 61.300 0.126 0.000 1.173 131 I CB 1.832 40.020 38.000 0.313 0.000 1.338 131 I HN -0.050 nan 8.210 nan 0.000 0.456 132 K N 7.241 127.589 120.400 -0.087 0.000 2.523 132 K HA 0.489 4.808 4.320 -0.002 0.000 0.257 132 K C -2.838 173.343 176.600 -0.697 0.000 0.932 132 K CA -1.718 54.350 56.287 -0.364 0.000 0.812 132 K CB 2.517 34.855 32.500 -0.269 0.000 1.326 132 K HN 0.156 nan 8.250 nan 0.000 0.433 133 P HA -0.045 nan 4.420 nan 0.000 0.268 133 P C 0.439 177.434 177.300 -0.509 0.000 1.204 133 P CA 0.111 62.517 63.100 -1.156 0.000 0.768 133 P CB 0.669 31.692 31.700 -1.130 0.000 0.842 134 M N 2.577 121.988 119.600 -0.316 0.000 2.358 134 M HA -0.192 4.287 4.480 -0.002 0.000 0.264 134 M C 1.573 177.826 176.300 -0.077 0.000 1.064 134 M CA 1.853 57.069 55.300 -0.140 0.000 1.093 134 M CB -0.209 32.376 32.600 -0.025 0.000 1.401 134 M HN 0.291 nan 8.290 nan 0.000 0.440 135 K N 0.073 120.407 120.400 -0.109 0.000 2.002 135 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 135 K C 1.760 178.315 176.600 -0.075 0.000 1.048 135 K CA 1.623 57.870 56.287 -0.067 0.000 0.930 135 K CB -0.397 32.059 32.500 -0.074 0.000 0.714 135 K HN 0.344 nan 8.250 nan 0.000 0.438 136 A N 0.980 123.715 122.820 -0.141 0.000 2.235 136 A HA 0.199 4.518 4.320 -0.002 0.000 0.208 136 A C 0.906 178.426 177.584 -0.105 0.000 1.172 136 A CA 0.450 52.408 52.037 -0.132 0.000 0.786 136 A CB -0.190 18.695 19.000 -0.192 0.000 0.804 136 A HN 0.273 nan 8.150 nan 0.000 0.479 137 A N 0.628 123.394 122.820 -0.089 0.000 2.366 137 A HA 0.616 4.935 4.320 -0.002 0.000 0.322 137 A C 0.658 178.359 177.584 0.195 0.000 1.397 137 A CA 0.101 52.131 52.037 -0.012 0.000 0.984 137 A CB -0.545 18.333 19.000 -0.204 0.000 1.149 137 A HN 1.136 nan 8.150 nan 0.000 0.540 138 A N 2.284 125.200 122.820 0.160 0.000 2.512 138 A HA 0.427 4.746 4.320 -0.002 0.000 0.278 138 A C 1.679 179.367 177.584 0.173 0.000 1.128 138 A CA 0.975 53.090 52.037 0.131 0.000 0.818 138 A CB -1.061 17.984 19.000 0.075 0.000 1.044 138 A HN 2.587 nan 8.150 nan 0.000 0.526 139 G N 1.883 110.752 108.800 0.114 0.000 2.241 139 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 139 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 139 G C 0.134 175.067 174.900 0.056 0.000 0.998 139 G CA 0.147 45.264 45.100 0.029 0.000 0.621 139 G HN 0.654 nan 8.290 nan 0.000 0.519 140 F N 3.374 123.383 119.950 0.098 0.000 2.506 140 F HA 0.586 5.112 4.527 -0.002 0.000 0.351 140 F C 1.370 177.287 175.800 0.195 0.000 1.136 140 F CA 0.940 59.016 58.000 0.126 0.000 1.298 140 F CB 0.599 39.621 39.000 0.036 0.000 1.145 140 F HN 0.528 nan 8.300 nan 0.000 0.593 141 H N -1.259 117.906 119.070 0.158 0.000 2.902 141 H HA 0.441 4.996 4.556 -0.002 0.000 0.297 141 H C -1.826 173.557 175.328 0.090 0.000 1.406 141 H CA -1.186 54.919 56.048 0.094 0.000 1.134 141 H CB 0.427 30.211 29.762 0.036 0.000 1.833 141 H HN 0.275 nan 8.280 nan 0.000 0.527 142 V N 2.560 122.501 119.914 0.045 0.000 2.385 142 V HA 0.103 4.222 4.120 -0.002 0.000 0.269 142 V C 1.309 177.378 176.094 -0.040 0.000 1.043 142 V CA 0.623 62.910 62.300 -0.021 0.000 0.906 142 V CB 0.904 32.755 31.823 0.046 0.000 0.995 142 V HN 0.891 nan 8.190 nan 0.000 0.467 143 S N 3.665 119.268 115.700 -0.161 0.000 2.470 143 S HA 0.490 4.958 4.470 -0.002 0.000 0.222 143 S C 0.634 175.226 174.600 -0.014 0.000 1.024 143 S CA 0.368 58.506 58.200 -0.103 0.000 0.931 143 S CB 0.433 63.521 63.200 -0.188 0.000 0.791 143 S HN 1.071 nan 8.310 nan 0.000 0.513 144 A N -0.187 122.626 122.820 -0.012 0.000 2.612 144 A HA 0.749 5.067 4.320 -0.002 0.000 0.293 144 A C 0.280 177.870 177.584 0.010 0.000 1.075 144 A CA -0.266 51.774 52.037 0.005 0.000 0.680 144 A CB 0.602 19.603 19.000 0.002 0.000 1.279 144 A HN 1.667 nan 8.150 nan 0.000 0.411 145 G N 0.231 109.040 108.800 0.015 0.000 2.828 145 G HA2 0.252 4.210 3.960 -0.002 0.000 0.463 145 G HA3 0.252 4.210 3.960 -0.002 0.000 0.463 145 G C -0.327 174.587 174.900 0.023 0.000 1.394 145 G CA 0.052 45.163 45.100 0.017 0.000 0.862 145 G HN 1.726 nan 8.290 nan 0.000 0.540 146 K N 0.432 120.846 120.400 0.024 0.000 2.349 146 K HA 0.352 4.671 4.320 -0.002 0.000 0.288 146 K C 0.519 177.140 176.600 0.035 0.000 1.058 146 K CA -0.380 55.925 56.287 0.029 0.000 0.953 146 K CB 0.472 32.988 32.500 0.028 0.000 0.997 146 K HN 0.649 nan 8.250 nan 0.000 0.477 147 N N 6.506 125.229 118.700 0.038 0.000 2.416 147 N HA 0.060 4.798 4.740 -0.002 0.000 0.265 147 N C -1.809 173.730 175.510 0.048 0.000 1.195 147 N CA -1.845 51.233 53.050 0.046 0.000 0.943 147 N CB 0.872 39.389 38.487 0.049 0.000 1.115 147 N HN 0.480 nan 8.380 nan 0.000 0.481 148 P HA -0.030 nan 4.420 nan 0.000 0.229 148 P C 0.385 177.722 177.300 0.060 0.000 1.160 148 P CA 0.534 63.669 63.100 0.058 0.000 0.777 148 P CB 0.367 32.107 31.700 0.066 0.000 0.814 149 I N 0.423 121.031 120.570 0.063 0.000 2.598 149 I HA 0.127 4.296 4.170 -0.002 0.000 0.284 149 I C 1.620 177.766 176.117 0.049 0.000 1.140 149 I CA 1.238 62.575 61.300 0.062 0.000 1.420 149 I CB -0.284 37.756 38.000 0.066 0.000 1.387 149 I HN 0.163 nan 8.210 nan 0.000 0.553 150 G N 5.161 113.989 108.800 0.046 0.000 2.194 150 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.236 150 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.236 150 G C 0.150 175.068 174.900 0.030 0.000 0.987 150 G CA -0.548 44.573 45.100 0.034 0.000 0.635 150 G HN 0.454 nan 8.290 nan 0.000 0.520 151 L N 2.583 123.826 121.223 0.035 0.000 2.418 151 L HA 0.404 4.743 4.340 -0.002 0.000 0.265 151 L C -1.365 175.518 176.870 0.021 0.000 1.143 151 L CA -1.970 52.888 54.840 0.029 0.000 0.809 151 L CB 0.824 42.906 42.059 0.037 0.000 1.124 151 L HN -0.008 nan 8.230 nan 0.000 0.456 152 P HA 0.071 nan 4.420 nan 0.000 0.271 152 P C -0.956 176.339 177.300 -0.009 0.000 1.216 152 P CA -0.155 62.940 63.100 -0.009 0.000 0.771 152 P CB 1.177 32.870 31.700 -0.012 0.000 0.864 153 V N 4.881 124.766 119.914 -0.048 0.000 2.347 153 V HA 0.389 4.507 4.120 -0.002 0.000 0.280 153 V C 0.770 176.766 176.094 -0.164 0.000 1.021 153 V CA -0.532 61.732 62.300 -0.060 0.000 0.847 153 V CB 1.014 32.813 31.823 -0.040 0.000 0.990 153 V HN 0.535 nan 8.190 nan 0.000 0.444 154 R N 2.756 123.193 120.500 -0.104 0.000 2.460 154 R HA 0.686 5.025 4.340 -0.002 0.000 0.303 154 R C 0.319 176.485 176.300 -0.224 0.000 0.968 154 R CA -0.304 55.709 56.100 -0.145 0.000 0.889 154 R CB 1.764 32.051 30.300 -0.021 0.000 1.123 154 R HN 0.874 nan 8.270 nan 0.000 0.455 155 G N 0.685 109.369 108.800 -0.193 0.000 2.528 155 G HA2 0.161 4.119 3.960 -0.002 0.000 0.289 155 G HA3 0.161 4.119 3.960 -0.002 0.000 0.289 155 G C 0.975 175.794 174.900 -0.135 0.000 1.192 155 G CA -0.577 44.484 45.100 -0.065 0.000 0.921 155 G HN 0.969 nan 8.290 nan 0.000 0.512 156 C N -0.484 118.785 119.300 -0.051 0.000 2.449 156 C HA 0.033 4.491 4.460 -0.002 0.000 0.283 156 C C 1.639 176.677 174.990 0.080 0.000 1.453 156 C CA 0.617 59.662 59.018 0.045 0.000 1.779 156 C CB -0.840 26.944 27.740 0.074 0.000 1.779 156 C HN 0.678 nan 8.230 nan 0.000 0.546 157 D N 0.928 121.359 120.400 0.052 0.000 2.336 157 D HA 0.005 4.644 4.640 -0.002 0.000 0.229 157 D C 1.020 177.345 176.300 0.041 0.000 1.061 157 D CA -0.090 53.938 54.000 0.047 0.000 0.875 157 D CB -0.798 40.026 40.800 0.040 0.000 0.904 157 D HN 0.665 nan 8.370 nan 0.000 0.525 158 L N -0.675 120.580 121.223 0.054 0.000 3.717 158 L HA -0.204 4.134 4.340 -0.002 0.000 0.414 158 L C -0.477 176.406 176.870 0.022 0.000 1.228 158 L CA 0.805 55.681 54.840 0.061 0.000 0.918 158 L CB -1.411 40.691 42.059 0.072 0.000 1.865 158 L HN 0.163 nan 8.230 nan 0.000 0.922 159 E N 0.411 120.604 120.200 -0.011 0.000 2.277 159 E HA 0.545 4.893 4.350 -0.002 0.000 0.266 159 E C -0.046 176.501 176.600 -0.087 0.000 0.901 159 E CA -0.941 55.438 56.400 -0.035 0.000 0.782 159 E CB 2.357 32.039 29.700 -0.029 0.000 1.228 159 E HN -0.032 nan 8.360 nan 0.000 0.424 160 I N 1.721 122.236 120.570 -0.091 0.000 2.396 160 I HA 0.118 4.287 4.170 -0.002 0.000 0.289 160 I C 1.064 177.060 176.117 -0.203 0.000 1.056 160 I CA 0.059 61.276 61.300 -0.137 0.000 1.365 160 I CB 0.399 38.346 38.000 -0.088 0.000 1.407 160 I HN 0.574 nan 8.210 nan 0.000 0.509 161 A N 4.686 127.288 122.820 -0.364 0.000 2.303 161 A HA 0.643 4.962 4.320 -0.002 0.000 0.217 161 A C 0.952 178.273 177.584 -0.440 0.000 1.205 161 A CA 0.609 52.316 52.037 -0.549 0.000 0.875 161 A CB 0.191 18.395 19.000 -1.327 0.000 0.910 161 A HN 0.882 nan 8.150 nan 0.000 0.501 162 G N -0.793 107.839 108.800 -0.280 0.000 2.356 162 G HA2 0.429 4.387 3.960 -0.002 0.000 0.281 162 G HA3 0.429 4.387 3.960 -0.002 0.000 0.281 162 G C -1.532 173.320 174.900 -0.080 0.000 1.246 162 G CA -0.174 44.837 45.100 -0.149 0.000 0.889 162 G HN 0.352 nan 8.290 nan 0.000 0.486 163 K N 0.037 120.419 120.400 -0.029 0.000 2.513 163 K HA 0.583 4.902 4.320 -0.002 0.000 0.251 163 K C -0.931 175.686 176.600 0.029 0.000 0.939 163 K CA -0.640 55.647 56.287 -0.001 0.000 0.793 163 K CB 2.395 34.896 32.500 0.001 0.000 1.241 163 K HN 0.430 nan 8.250 nan 0.000 0.431 164 V N 4.766 124.705 119.914 0.043 0.000 2.521 164 V HA 0.040 4.159 4.120 -0.002 0.000 0.286 164 V C 1.026 177.160 176.094 0.067 0.000 1.034 164 V CA -0.139 62.202 62.300 0.068 0.000 1.045 164 V CB 0.928 32.795 31.823 0.073 0.000 0.974 164 V HN 0.694 nan 8.190 nan 0.000 0.480 165 V N -0.185 119.779 119.914 0.083 0.000 3.477 165 V HA 0.550 4.669 4.120 -0.002 0.000 0.297 165 V C 0.026 176.179 176.094 0.098 0.000 1.433 165 V CA 0.139 62.487 62.300 0.079 0.000 1.052 165 V CB 0.270 32.135 31.823 0.070 0.000 0.895 165 V HN 0.834 nan 8.190 nan 0.000 0.438 166 D N -0.787 119.693 120.400 0.132 0.000 2.912 166 D HA 0.381 5.019 4.640 -0.002 0.000 0.263 166 D C -1.605 174.826 176.300 0.218 0.000 1.152 166 D CA -0.391 53.698 54.000 0.148 0.000 0.728 166 D CB 1.456 42.342 40.800 0.143 0.000 1.337 166 D HN 0.129 nan 8.370 nan 0.000 0.435 167 I N 1.560 122.242 120.570 0.186 0.000 2.377 167 I HA 0.395 4.564 4.170 -0.002 0.000 0.293 167 I C -0.468 175.814 176.117 0.276 0.000 0.987 167 I CA -0.734 60.704 61.300 0.231 0.000 1.185 167 I CB 1.177 39.259 38.000 0.136 0.000 1.341 167 I HN 0.221 nan 8.210 nan 0.000 0.455 168 W N 6.063 127.414 121.300 0.085 0.000 2.332 168 W HA 0.458 5.117 4.660 -0.002 0.000 0.306 168 W C -0.331 176.220 176.519 0.053 0.000 1.149 168 W CA -0.415 56.980 57.345 0.084 0.000 1.271 168 W CB 0.894 30.462 29.460 0.180 0.000 1.243 168 W HN 0.057 nan 8.180 nan 0.000 0.459 169 V N 4.121 124.074 119.914 0.067 0.000 2.532 169 V HA 0.132 4.251 4.120 -0.002 0.000 0.295 169 V C -0.001 176.029 176.094 -0.107 0.000 1.041 169 V CA -0.854 61.401 62.300 -0.074 0.000 0.926 169 V CB 1.702 33.366 31.823 -0.265 0.000 0.992 169 V HN 0.305 nan 8.190 nan 0.000 0.457 170 D N 3.165 123.519 120.400 -0.076 0.000 2.365 170 D HA 0.187 4.826 4.640 -0.002 0.000 0.237 170 D C 0.763 176.989 176.300 -0.123 0.000 1.190 170 D CA -0.218 53.749 54.000 -0.055 0.000 0.867 170 D CB 1.337 42.135 40.800 -0.004 0.000 1.050 170 D HN 0.304 nan 8.370 nan 0.000 0.491 171 I N 7.070 127.534 120.570 -0.176 0.000 2.099 171 I HA -0.176 3.992 4.170 -0.002 0.000 0.239 171 I C -0.570 175.616 176.117 0.115 0.000 1.066 171 I CA 1.077 62.292 61.300 -0.142 0.000 1.324 171 I CB -1.209 36.738 38.000 -0.088 0.000 1.037 171 I HN 0.484 nan 8.210 nan 0.000 0.401 172 P HA -0.170 nan 4.420 nan 0.000 0.217 172 P C 0.854 178.217 177.300 0.105 0.000 1.150 172 P CA 1.574 64.741 63.100 0.111 0.000 0.832 172 P CB -0.116 31.622 31.700 0.062 0.000 0.787 173 E N -0.261 119.987 120.200 0.079 0.000 2.444 173 E HA 0.044 4.393 4.350 -0.002 0.000 0.191 173 E C -0.028 176.626 176.600 0.089 0.000 1.041 173 E CA -0.210 56.230 56.400 0.067 0.000 0.883 173 E CB -0.236 29.485 29.700 0.035 0.000 1.024 173 E HN 0.321 nan 8.360 nan 0.000 0.470 174 Q N 0.547 120.445 119.800 0.164 0.000 2.386 174 Q HA -0.216 4.123 4.340 -0.002 0.000 0.361 174 Q C -0.159 175.921 176.000 0.133 0.000 1.325 174 Q CA 0.793 56.742 55.803 0.244 0.000 1.097 174 Q CB -1.570 27.298 28.738 0.216 0.000 1.303 174 Q HN 0.422 nan 8.270 nan 0.000 0.377 175 M N -2.881 116.764 119.600 0.076 0.000 2.484 175 M HA 0.715 5.193 4.480 -0.002 0.000 0.289 175 M C -0.866 175.444 176.300 0.016 0.000 1.206 175 M CA -0.697 54.625 55.300 0.037 0.000 0.892 175 M CB 1.853 34.461 32.600 0.014 0.000 1.712 175 M HN 0.009 nan 8.290 nan 0.000 0.462 176 A N 3.230 126.061 122.820 0.017 0.000 2.473 176 A HA 0.316 4.634 4.320 -0.002 0.000 0.282 176 A C 0.611 178.177 177.584 -0.030 0.000 1.163 176 A CA -0.266 51.782 52.037 0.019 0.000 0.827 176 A CB -0.191 18.826 19.000 0.027 0.000 1.098 176 A HN 0.972 nan 8.150 nan 0.000 0.515 177 R N 1.377 121.854 120.500 -0.038 0.000 2.123 177 R HA 0.214 4.553 4.340 -0.002 0.000 0.209 177 R C -0.687 175.343 176.300 -0.449 0.000 1.078 177 R CA 0.930 56.879 56.100 -0.251 0.000 1.028 177 R CB 0.194 30.345 30.300 -0.248 0.000 0.939 177 R HN 0.676 nan 8.270 nan 0.000 0.463 178 F N -0.053 119.945 119.950 0.079 0.000 2.599 178 F HA 0.446 4.971 4.527 -0.002 0.000 0.311 178 F C -0.338 175.501 175.800 0.065 0.000 1.076 178 F CA -0.873 57.139 58.000 0.019 0.000 0.937 178 F CB 1.503 40.436 39.000 -0.111 0.000 1.282 178 F HN -0.284 nan 8.300 nan 0.000 0.460 179 L N 1.533 122.897 121.223 0.236 0.000 2.309 179 L HA 0.458 4.796 4.340 -0.002 0.000 0.282 179 L C -0.357 176.582 176.870 0.115 0.000 1.036 179 L CA -0.664 54.285 54.840 0.182 0.000 0.806 179 L CB 1.828 43.970 42.059 0.138 0.000 1.220 179 L HN 0.634 nan 8.230 nan 0.000 0.429 180 E N 2.240 122.532 120.200 0.153 0.000 2.200 180 E HA 0.409 4.758 4.350 -0.002 0.000 0.283 180 E C -1.443 175.215 176.600 0.097 0.000 1.015 180 E CA -0.486 55.970 56.400 0.092 0.000 0.819 180 E CB 1.520 31.384 29.700 0.275 0.000 1.081 180 E HN 0.281 nan 8.360 nan 0.000 0.397 181 V N 5.240 125.192 119.914 0.064 0.000 2.409 181 V HA 0.159 4.278 4.120 -0.002 0.000 0.290 181 V C -0.240 175.889 176.094 0.058 0.000 1.017 181 V CA -0.734 61.615 62.300 0.081 0.000 0.841 181 V CB 1.518 33.425 31.823 0.141 0.000 1.003 181 V HN 0.748 nan 8.190 nan 0.000 0.426 182 E N 4.554 124.779 120.200 0.042 0.000 2.338 182 E HA 0.440 4.789 4.350 -0.002 0.000 0.272 182 E C -0.895 175.711 176.600 0.011 0.000 1.029 182 E CA -0.262 56.153 56.400 0.025 0.000 0.872 182 E CB 0.902 30.615 29.700 0.022 0.000 1.015 182 E HN 0.542 nan 8.360 nan 0.000 0.417 183 L N 3.545 124.773 121.223 0.008 0.000 2.397 183 L HA 0.272 4.611 4.340 -0.002 0.000 0.266 183 L C 1.399 178.260 176.870 -0.016 0.000 1.040 183 L CA -0.955 53.881 54.840 -0.006 0.000 0.800 183 L CB 0.318 42.389 42.059 0.020 0.000 1.324 183 L HN 0.473 nan 8.230 nan 0.000 0.469 184 K N 0.846 121.231 120.400 -0.025 0.000 2.189 184 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 184 K C 1.031 177.623 176.600 -0.012 0.000 1.046 184 K CA 2.051 58.325 56.287 -0.022 0.000 0.928 184 K CB -0.351 32.136 32.500 -0.021 0.000 0.720 184 K HN 0.741 nan 8.250 nan 0.000 0.458 185 D N -3.211 117.185 120.400 -0.008 0.000 2.369 185 D HA 0.177 4.816 4.640 -0.002 0.000 0.211 185 D C 0.953 177.250 176.300 -0.005 0.000 1.077 185 D CA 0.477 54.474 54.000 -0.006 0.000 0.842 185 D CB 0.547 41.344 40.800 -0.006 0.000 0.947 185 D HN 0.151 nan 8.370 nan 0.000 0.509 186 G N 0.037 108.835 108.800 -0.003 0.000 2.194 186 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.236 186 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.236 186 G C 0.478 175.378 174.900 0.001 0.000 0.987 186 G CA 0.236 45.335 45.100 -0.000 0.000 0.635 186 G HN 0.796 nan 8.290 nan 0.000 0.520 187 S N -0.531 115.167 115.700 -0.003 0.000 2.693 187 S HA 0.782 5.250 4.470 -0.002 0.000 0.276 187 S C -0.022 174.575 174.600 -0.004 0.000 1.192 187 S CA 0.376 58.571 58.200 -0.007 0.000 0.994 187 S CB 2.317 65.505 63.200 -0.019 0.000 1.012 187 S HN 0.491 nan 8.310 nan 0.000 0.550 188 T N 0.789 115.335 114.554 -0.013 0.000 2.925 188 T HA 0.658 5.006 4.350 -0.002 0.000 0.285 188 T C -0.474 174.186 174.700 -0.065 0.000 1.021 188 T CA -0.602 61.487 62.100 -0.017 0.000 1.042 188 T CB 0.842 69.714 68.868 0.007 0.000 1.037 188 T HN 0.655 nan 8.240 nan 0.000 0.481 189 R N 1.286 121.745 120.500 -0.069 0.000 2.740 189 R HA 0.612 4.950 4.340 -0.002 0.000 0.273 189 R C -1.282 174.905 176.300 -0.187 0.000 0.998 189 R CA -0.761 55.255 56.100 -0.140 0.000 0.900 189 R CB 1.647 31.894 30.300 -0.087 0.000 1.223 189 R HN 0.436 nan 8.270 nan 0.000 0.466 190 L N 3.033 124.065 121.223 -0.318 0.000 2.295 190 L HA 0.463 4.802 4.340 -0.002 0.000 0.285 190 L C -0.804 175.988 176.870 -0.129 0.000 1.035 190 L CA -0.901 53.723 54.840 -0.361 0.000 0.806 190 L CB 1.178 42.740 42.059 -0.829 0.000 1.214 190 L HN 0.255 nan 8.230 nan 0.000 0.426 191 L N 4.847 126.099 121.223 0.047 0.000 2.296 191 L HA 0.450 4.789 4.340 -0.002 0.000 0.286 191 L C -2.165 174.854 176.870 0.248 0.000 1.023 191 L CA -1.900 53.007 54.840 0.110 0.000 0.812 191 L CB 1.474 43.588 42.059 0.092 0.000 1.223 191 L HN 0.231 nan 8.230 nan 0.000 0.421 192 P HA -0.008 nan 4.420 nan 0.000 0.260 192 P C 0.976 178.246 177.300 -0.050 0.000 1.172 192 P CA 0.082 63.180 63.100 -0.003 0.000 0.760 192 P CB 0.479 32.178 31.700 -0.002 0.000 0.773 193 M N 2.694 122.208 119.600 -0.143 0.000 2.279 193 M HA -0.149 4.330 4.480 -0.002 0.000 0.264 193 M C 1.594 177.868 176.300 -0.044 0.000 1.062 193 M CA 1.809 57.071 55.300 -0.064 0.000 1.099 193 M CB -0.883 31.669 32.600 -0.081 0.000 1.394 193 M HN 0.437 nan 8.290 nan 0.000 0.426 194 Q N -1.756 118.002 119.800 -0.071 0.000 2.282 194 Q HA 0.004 4.342 4.340 -0.002 0.000 0.205 194 Q C 0.905 176.894 176.000 -0.018 0.000 0.915 194 Q CA 0.467 56.244 55.803 -0.042 0.000 0.949 194 Q CB -0.196 28.507 28.738 -0.058 0.000 1.035 194 Q HN 0.355 nan 8.270 nan 0.000 0.484 195 M N 0.517 120.114 119.600 -0.005 0.000 2.268 195 M HA 0.152 4.631 4.480 -0.002 0.000 0.355 195 M C -0.450 175.874 176.300 0.039 0.000 0.938 195 M CA -0.243 55.065 55.300 0.013 0.000 1.025 195 M CB 1.635 34.239 32.600 0.007 0.000 1.773 195 M HN 0.103 nan 8.290 nan 0.000 0.613 196 V N -1.789 118.154 119.914 0.049 0.000 3.046 196 V HA 0.818 4.937 4.120 -0.002 0.000 0.316 196 V C -0.827 175.315 176.094 0.079 0.000 1.104 196 V CA -0.902 61.446 62.300 0.080 0.000 1.006 196 V CB 2.071 33.947 31.823 0.088 0.000 1.058 196 V HN 0.110 nan 8.190 nan 0.000 0.440 197 K N 1.897 122.360 120.400 0.106 0.000 2.559 197 K HA 0.624 4.942 4.320 -0.002 0.000 0.249 197 K C -1.327 175.321 176.600 0.079 0.000 0.958 197 K CA -0.449 55.889 56.287 0.085 0.000 0.901 197 K CB 1.380 33.934 32.500 0.090 0.000 1.124 197 K HN 0.732 nan 8.250 nan 0.000 0.437 198 V N 5.623 125.572 119.914 0.058 0.000 2.387 198 V HA 0.236 4.355 4.120 -0.002 0.000 0.260 198 V C 0.053 176.171 176.094 0.041 0.000 1.054 198 V CA -0.324 62.008 62.300 0.053 0.000 0.967 198 V CB 0.539 32.390 31.823 0.046 0.000 1.036 198 V HN 0.744 nan 8.190 nan 0.000 0.481 199 Q N 2.301 122.127 119.800 0.043 0.000 2.252 199 Q HA 0.349 4.688 4.340 -0.002 0.000 0.256 199 Q C 1.367 177.384 176.000 0.029 0.000 1.020 199 Q CA -0.159 55.663 55.803 0.031 0.000 0.913 199 Q CB 1.366 30.121 28.738 0.028 0.000 1.286 199 Q HN 0.772 nan 8.270 nan 0.000 0.480 200 S N 0.293 116.006 115.700 0.022 0.000 2.465 200 S HA -0.165 4.304 4.470 -0.002 0.000 0.241 200 S C 0.820 175.433 174.600 0.021 0.000 1.000 200 S CA 1.686 59.898 58.200 0.020 0.000 0.964 200 S CB -0.265 62.944 63.200 0.015 0.000 0.763 200 S HN 0.791 nan 8.310 nan 0.000 0.512 201 N N 0.365 119.080 118.700 0.024 0.000 2.081 201 N HA 0.170 4.909 4.740 -0.002 0.000 0.230 201 N C -0.073 175.453 175.510 0.027 0.000 1.351 201 N CA -0.450 52.613 53.050 0.023 0.000 0.840 201 N CB 0.324 38.822 38.487 0.018 0.000 1.189 201 N HN 0.576 nan 8.380 nan 0.000 0.503 202 R N -0.410 120.112 120.500 0.036 0.000 2.728 202 R HA 0.507 4.845 4.340 -0.002 0.000 0.274 202 R C -2.246 174.091 176.300 0.062 0.000 1.032 202 R CA -0.705 55.423 56.100 0.046 0.000 0.866 202 R CB 1.286 31.618 30.300 0.053 0.000 1.263 202 R HN -0.099 nan 8.270 nan 0.000 0.475 203 V N 2.979 122.937 119.914 0.073 0.000 2.443 203 V HA 0.442 4.561 4.120 -0.002 0.000 0.293 203 V C -1.226 174.947 176.094 0.131 0.000 1.021 203 V CA -0.482 61.876 62.300 0.096 0.000 0.848 203 V CB 1.358 33.232 31.823 0.084 0.000 0.998 203 V HN 0.805 nan 8.190 nan 0.000 0.424 204 H N 5.982 125.085 119.070 0.055 0.000 2.517 204 H HA 0.549 5.104 4.556 -0.002 0.000 0.317 204 H C -1.296 174.087 175.328 0.092 0.000 1.080 204 H CA -0.291 55.797 56.048 0.067 0.000 1.301 204 H CB 1.925 31.715 29.762 0.047 0.000 1.425 204 H HN 0.561 nan 8.280 nan 0.000 0.471 205 V N 7.404 127.278 119.914 -0.067 0.000 2.348 205 V HA 0.009 4.128 4.120 -0.002 0.000 0.270 205 V C 1.565 177.616 176.094 -0.073 0.000 1.037 205 V CA -0.459 61.863 62.300 0.036 0.000 0.872 205 V CB 0.887 32.818 31.823 0.180 0.000 1.002 205 V HN 0.837 nan 8.190 nan 0.000 0.464 206 N N 4.534 123.314 118.700 0.133 0.000 2.207 206 N HA -0.127 4.611 4.740 -0.002 0.000 0.182 206 N C 1.924 177.470 175.510 0.059 0.000 1.020 206 N CA 1.323 54.468 53.050 0.160 0.000 0.858 206 N CB 0.292 38.896 38.487 0.195 0.000 0.991 206 N HN 0.733 nan 8.380 nan 0.000 0.427 207 A N 1.136 123.971 122.820 0.023 0.000 1.915 207 A HA -0.111 4.207 4.320 -0.002 0.000 0.220 207 A C 0.759 178.321 177.584 -0.037 0.000 1.198 207 A CA 1.200 53.226 52.037 -0.018 0.000 0.647 207 A CB -0.356 18.620 19.000 -0.041 0.000 0.825 207 A HN 0.287 nan 8.150 nan 0.000 0.456 208 L N -0.443 120.754 121.223 -0.045 0.000 2.334 208 L HA 0.429 4.768 4.340 -0.002 0.000 0.276 208 L C 0.615 177.572 176.870 0.145 0.000 1.014 208 L CA -0.259 54.564 54.840 -0.028 0.000 0.815 208 L CB 1.599 43.516 42.059 -0.236 0.000 1.268 208 L HN 0.310 nan 8.230 nan 0.000 0.428 209 S N -0.248 115.542 115.700 0.150 0.000 2.601 209 S HA 0.255 4.723 4.470 -0.002 0.000 0.271 209 S C 1.313 176.095 174.600 0.304 0.000 1.305 209 S CA -0.003 58.301 58.200 0.174 0.000 1.022 209 S CB 1.011 64.272 63.200 0.102 0.000 0.940 209 S HN 0.708 nan 8.310 nan 0.000 0.525 210 S N 1.129 116.926 115.700 0.163 0.000 2.389 210 S HA -0.305 4.164 4.470 -0.002 0.000 0.231 210 S C 1.463 176.167 174.600 0.174 0.000 1.052 210 S CA 1.696 59.934 58.200 0.062 0.000 1.053 210 S CB -1.176 61.984 63.200 -0.067 0.000 0.886 210 S HN 0.923 nan 8.310 nan 0.000 0.456 211 D N 1.039 121.525 120.400 0.143 0.000 2.218 211 D HA -0.093 4.546 4.640 -0.002 0.000 0.204 211 D C 1.716 178.119 176.300 0.172 0.000 0.976 211 D CA 0.692 54.768 54.000 0.127 0.000 0.853 211 D CB -0.336 40.515 40.800 0.086 0.000 0.939 211 D HN 0.409 nan 8.370 nan 0.000 0.481 212 L N -0.423 120.935 121.223 0.225 0.000 2.554 212 L HA 0.144 4.483 4.340 -0.002 0.000 0.226 212 L C 1.787 178.821 176.870 0.273 0.000 1.137 212 L CA 0.394 55.372 54.840 0.230 0.000 0.863 212 L CB -0.704 41.442 42.059 0.146 0.000 0.985 212 L HN -0.117 nan 8.230 nan 0.000 0.451 213 F N -0.318 119.689 119.950 0.094 0.000 2.186 213 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 213 F C 2.422 178.217 175.800 -0.008 0.000 1.090 213 F CA 1.156 59.189 58.000 0.055 0.000 1.307 213 F CB -0.624 38.388 39.000 0.019 0.000 1.019 213 F HN 0.112 nan 8.300 nan 0.000 0.489 214 A N -0.257 122.667 122.820 0.173 0.000 2.019 214 A HA -0.035 4.283 4.320 -0.002 0.000 0.219 214 A C 2.397 179.956 177.584 -0.041 0.000 1.164 214 A CA 1.579 53.647 52.037 0.053 0.000 0.644 214 A CB -1.409 17.619 19.000 0.048 0.000 0.805 214 A HN 0.377 nan 8.150 nan 0.000 0.449 215 G N -0.786 107.987 108.800 -0.046 0.000 2.985 215 G HA2 0.292 4.251 3.960 -0.002 0.000 0.209 215 G HA3 0.292 4.251 3.960 -0.002 0.000 0.209 215 G C 0.487 174.957 174.900 -0.715 0.000 1.165 215 G CA -0.320 44.668 45.100 -0.186 0.000 0.776 215 G HN 0.448 nan 8.290 nan 0.000 0.541 216 I N 2.080 122.230 120.570 -0.700 0.000 2.662 216 I HA 0.080 4.249 4.170 -0.002 0.000 0.285 216 I C -1.853 173.892 176.117 -0.621 0.000 1.161 216 I CA -1.564 59.183 61.300 -0.921 0.000 1.415 216 I CB 0.858 38.603 38.000 -0.424 0.000 1.385 216 I HN -0.068 nan 8.210 nan 0.000 0.552 217 P HA -0.058 nan 4.420 nan 0.000 0.264 217 P C -0.365 176.737 177.300 -0.330 0.000 1.179 217 P CA 0.218 63.074 63.100 -0.406 0.000 0.763 217 P CB 0.302 31.765 31.700 -0.395 0.000 0.806 218 T N -0.006 114.387 114.554 -0.268 0.000 2.944 218 T HA 0.624 4.972 4.350 -0.002 0.000 0.284 218 T C 0.169 174.733 174.700 -0.227 0.000 1.010 218 T CA -0.854 61.106 62.100 -0.233 0.000 1.025 218 T CB 0.484 69.249 68.868 -0.173 0.000 1.079 218 T HN 0.027 nan 8.240 nan 0.000 0.516 219 I N 2.816 123.254 120.570 -0.220 0.000 2.416 219 I HA 0.244 4.412 4.170 -0.002 0.000 0.288 219 I C 1.845 177.890 176.117 -0.120 0.000 1.051 219 I CA -0.501 60.681 61.300 -0.197 0.000 1.375 219 I CB 0.661 38.527 38.000 -0.222 0.000 1.407 219 I HN 0.749 nan 8.210 nan 0.000 0.516 220 K N 4.173 124.516 120.400 -0.095 0.000 2.116 220 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 220 K C 0.217 176.796 176.600 -0.036 0.000 1.052 220 K CA 1.037 57.286 56.287 -0.065 0.000 0.952 220 K CB -0.017 32.449 32.500 -0.058 0.000 0.729 220 K HN 0.674 nan 8.250 nan 0.000 0.446 221 S N 1.540 117.230 115.700 -0.017 0.000 2.500 221 S HA 0.385 4.854 4.470 -0.002 0.000 0.301 221 S C -2.127 172.503 174.600 0.050 0.000 1.092 221 S CA -1.406 56.800 58.200 0.010 0.000 1.030 221 S CB 2.217 65.424 63.200 0.012 0.000 1.031 221 S HN 0.028 nan 8.310 nan 0.000 0.483 222 P HA 0.075 nan 4.420 nan 0.000 0.245 222 P C 0.534 177.959 177.300 0.209 0.000 1.212 222 P CA 0.459 63.640 63.100 0.134 0.000 0.774 222 P CB -0.310 31.438 31.700 0.080 0.000 0.999 223 T N -3.068 111.563 114.554 0.128 0.000 3.145 223 T HA 0.291 4.640 4.350 -0.002 0.000 0.281 223 T C 0.066 174.775 174.700 0.016 0.000 1.003 223 T CA -0.459 61.629 62.100 -0.019 0.000 0.901 223 T CB -0.088 68.727 68.868 -0.088 0.000 1.112 223 T HN 0.285 nan 8.240 nan 0.000 0.535 224 E N 0.163 120.506 120.200 0.239 0.000 2.375 224 E HA 0.595 4.944 4.350 -0.002 0.000 0.280 224 E C -1.453 175.292 176.600 0.242 0.000 0.972 224 E CA -1.383 55.167 56.400 0.249 0.000 0.782 224 E CB 1.912 31.669 29.700 0.094 0.000 1.229 224 E HN 0.059 nan 8.360 nan 0.000 0.439 225 V N 0.155 120.188 119.914 0.199 0.000 2.459 225 V HA 0.535 4.654 4.120 -0.002 0.000 0.295 225 V C 0.164 176.260 176.094 0.003 0.000 1.029 225 V CA -0.827 61.460 62.300 -0.021 0.000 0.874 225 V CB 1.371 33.081 31.823 -0.188 0.000 0.985 225 V HN 0.801 nan 8.190 nan 0.000 0.438 226 T N 4.118 118.643 114.554 -0.047 0.000 2.899 226 T HA 0.286 4.635 4.350 -0.002 0.000 0.295 226 T C 1.104 175.788 174.700 -0.026 0.000 1.033 226 T CA -0.332 61.749 62.100 -0.031 0.000 1.084 226 T CB 0.977 69.812 68.868 -0.055 0.000 0.979 226 T HN 0.476 nan 8.240 nan 0.000 0.532 227 L N 2.264 123.488 121.223 0.001 0.000 2.093 227 L HA 0.003 4.341 4.340 -0.002 0.000 0.208 227 L C 2.233 179.104 176.870 0.001 0.000 1.085 227 L CA 1.289 56.139 54.840 0.017 0.000 0.755 227 L CB -1.504 40.572 42.059 0.028 0.000 0.904 227 L HN 0.572 nan 8.230 nan 0.000 0.435 228 L N 0.011 121.221 121.223 -0.021 0.000 2.017 228 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 228 L C 2.424 179.206 176.870 -0.145 0.000 1.073 228 L CA 1.706 56.514 54.840 -0.054 0.000 0.745 228 L CB -0.583 41.437 42.059 -0.064 0.000 0.894 228 L HN 0.300 nan 8.230 nan 0.000 0.432 229 E N -0.532 119.571 120.200 -0.161 0.000 2.085 229 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 229 E C 2.079 178.554 176.600 -0.208 0.000 0.994 229 E CA 1.615 57.881 56.400 -0.223 0.000 0.801 229 E CB -0.164 29.405 29.700 -0.219 0.000 0.743 229 E HN 0.630 nan 8.360 nan 0.000 0.453 230 E N 0.480 120.606 120.200 -0.124 0.000 2.110 230 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 230 E C 1.612 178.225 176.600 0.022 0.000 0.988 230 E CA 1.147 57.532 56.400 -0.024 0.000 0.804 230 E CB -0.004 29.761 29.700 0.108 0.000 0.745 230 E HN 0.172 nan 8.360 nan 0.000 0.458 231 D N 0.268 120.672 120.400 0.006 0.000 2.149 231 D HA -0.075 4.564 4.640 -0.002 0.000 0.201 231 D C 1.678 177.995 176.300 0.028 0.000 0.972 231 D CA 0.919 54.957 54.000 0.063 0.000 0.835 231 D CB 0.182 41.055 40.800 0.122 0.000 0.966 231 D HN -0.032 nan 8.370 nan 0.000 0.476 232 K N -0.207 120.078 120.400 -0.191 0.000 2.097 232 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 232 K C 2.036 178.539 176.600 -0.162 0.000 1.049 232 K CA 0.738 56.789 56.287 -0.395 0.000 0.933 232 K CB 0.017 32.112 32.500 -0.674 0.000 0.717 232 K HN 0.233 nan 8.250 nan 0.000 0.442 233 I N 0.403 120.892 120.570 -0.135 0.000 2.193 233 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 233 I C 2.380 178.529 176.117 0.054 0.000 1.084 233 I CA 0.887 62.134 61.300 -0.088 0.000 1.365 233 I CB -0.293 37.604 38.000 -0.171 0.000 1.064 233 I HN 0.185 nan 8.210 nan 0.000 0.410 234 C N 1.032 120.384 119.300 0.087 0.000 2.422 234 C HA -0.094 4.365 4.460 -0.002 0.000 0.279 234 C C 2.935 177.991 174.990 0.110 0.000 1.305 234 C CA 0.950 60.035 59.018 0.112 0.000 1.757 234 C CB -1.813 25.996 27.740 0.115 0.000 1.962 234 C HN 0.694 nan 8.230 nan 0.000 0.499 235 G N -1.166 107.719 108.800 0.142 0.000 2.414 235 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.215 235 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.215 235 G C 1.376 176.382 174.900 0.175 0.000 1.188 235 G CA 0.952 46.161 45.100 0.181 0.000 0.783 235 G HN 0.551 nan 8.290 nan 0.000 0.537 236 Y N 1.208 121.543 120.300 0.059 0.000 2.097 236 Y HA -0.201 4.348 4.550 -0.002 0.000 0.282 236 Y C 2.934 178.833 175.900 -0.001 0.000 1.152 236 Y CA 2.009 60.124 58.100 0.025 0.000 1.136 236 Y CB -0.388 38.049 38.460 -0.039 0.000 0.975 236 Y HN 0.042 nan 8.280 nan 0.000 0.498 237 V N 0.332 120.321 119.914 0.126 0.000 2.255 237 V HA -0.360 3.759 4.120 -0.002 0.000 0.247 237 V C 2.652 178.715 176.094 -0.051 0.000 1.051 237 V CA 2.054 64.359 62.300 0.007 0.000 1.018 237 V CB -1.665 30.175 31.823 0.029 0.000 0.641 237 V HN 0.571 nan 8.190 nan 0.000 0.445 238 A N 0.475 123.290 122.820 -0.008 0.000 1.972 238 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 238 A C 2.390 179.954 177.584 -0.032 0.000 1.169 238 A CA 1.742 53.770 52.037 -0.015 0.000 0.635 238 A CB -1.183 17.822 19.000 0.009 0.000 0.810 238 A HN 0.563 nan 8.150 nan 0.000 0.446 239 G N -0.382 108.406 108.800 -0.019 0.000 2.450 239 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.220 239 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.220 239 G C 1.388 176.286 174.900 -0.004 0.000 1.130 239 G CA 1.118 46.237 45.100 0.033 0.000 0.760 239 G HN 0.729 nan 8.290 nan 0.000 0.557 240 G N 0.397 109.134 108.800 -0.105 0.000 2.679 240 G HA2 0.017 3.976 3.960 -0.002 0.000 0.212 240 G HA3 0.017 3.976 3.960 -0.002 0.000 0.212 240 G C 1.619 176.472 174.900 -0.079 0.000 1.137 240 G CA 0.200 45.241 45.100 -0.099 0.000 0.787 240 G HN 0.449 nan 8.290 nan 0.000 0.534 241 L N -0.658 120.511 121.223 -0.089 0.000 2.217 241 L HA 0.105 4.444 4.340 -0.002 0.000 0.211 241 L C 2.775 179.562 176.870 -0.138 0.000 1.107 241 L CA 0.703 55.492 54.840 -0.086 0.000 0.783 241 L CB -0.202 41.816 42.059 -0.069 0.000 0.919 241 L HN 0.273 nan 8.230 nan 0.000 0.442 242 M N -1.502 117.948 119.600 -0.250 0.000 2.369 242 M HA -0.089 4.390 4.480 -0.002 0.000 0.254 242 M C 2.152 178.207 176.300 -0.409 0.000 1.136 242 M CA 1.408 56.459 55.300 -0.414 0.000 1.190 242 M CB 0.049 32.213 32.600 -0.727 0.000 1.289 242 M HN 0.039 nan 8.290 nan 0.000 0.468 243 Y N -0.032 120.233 120.300 -0.058 0.000 2.509 243 Y HA 0.088 4.636 4.550 -0.002 0.000 0.293 243 Y C 2.116 177.982 175.900 -0.056 0.000 1.133 243 Y CA 0.939 59.003 58.100 -0.060 0.000 1.283 243 Y CB -0.805 37.603 38.460 -0.086 0.000 1.001 243 Y HN 0.328 nan 8.280 nan 0.000 0.555 244 A N -0.646 122.194 122.820 0.033 0.000 2.387 244 A HA 0.516 4.835 4.320 -0.002 0.000 0.234 244 A C 2.137 179.730 177.584 0.014 0.000 1.253 244 A CA 0.548 52.599 52.037 0.024 0.000 0.894 244 A CB -0.659 18.344 19.000 0.006 0.000 0.963 244 A HN 0.266 nan 8.150 nan 0.000 0.508 245 A N 1.339 124.156 122.820 -0.006 0.000 1.972 245 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 245 A C 0.188 177.776 177.584 0.008 0.000 1.169 245 A CA 1.589 53.621 52.037 -0.009 0.000 0.635 245 A CB -1.324 17.654 19.000 -0.037 0.000 0.810 245 A HN 0.437 nan 8.150 nan 0.000 0.446 246 P HA -0.172 nan 4.420 nan 0.000 0.215 246 P C 0.892 178.207 177.300 0.026 0.000 1.157 246 P CA 1.490 64.604 63.100 0.023 0.000 0.874 246 P CB -0.059 31.659 31.700 0.030 0.000 0.790 247 K N -1.181 119.238 120.400 0.032 0.000 2.487 247 K HA 0.018 4.337 4.320 -0.002 0.000 0.192 247 K C 0.977 177.601 176.600 0.040 0.000 1.027 247 K CA -0.016 56.293 56.287 0.036 0.000 1.054 247 K CB -0.028 32.498 32.500 0.044 0.000 0.824 247 K HN 0.033 nan 8.250 nan 0.000 0.510 248 R N 2.256 122.777 120.500 0.036 0.000 2.210 248 R HA 0.093 4.432 4.340 -0.002 0.000 0.338 248 R C -0.730 175.596 176.300 0.043 0.000 1.062 248 R CA -0.179 55.948 56.100 0.044 0.000 0.902 248 R CB 0.389 30.712 30.300 0.037 0.000 1.050 248 R HN -0.058 nan 8.270 nan 0.000 0.461 249 K N 2.016 122.448 120.400 0.053 0.000 2.237 249 K HA 0.065 4.384 4.320 -0.002 0.000 0.270 249 K C 0.349 176.974 176.600 0.043 0.000 1.015 249 K CA -0.165 56.150 56.287 0.045 0.000 0.949 249 K CB 0.981 33.511 32.500 0.049 0.000 0.976 249 K HN 0.712 nan 8.250 nan 0.000 0.472 250 S N 0.179 115.895 115.700 0.027 0.000 2.560 250 S HA -0.055 4.414 4.470 -0.002 0.000 0.276 250 S C 1.481 176.088 174.600 0.012 0.000 1.350 250 S CA -0.714 57.497 58.200 0.017 0.000 1.024 250 S CB 0.463 63.670 63.200 0.012 0.000 0.864 250 S HN 0.404 nan 8.310 nan 0.000 0.536 251 V N 0.859 120.775 119.914 0.003 0.000 2.867 251 V HA -0.112 4.006 4.120 -0.002 0.000 0.260 251 V C 2.051 178.140 176.094 -0.010 0.000 1.099 251 V CA 1.272 63.566 62.300 -0.009 0.000 1.122 251 V CB -1.644 30.171 31.823 -0.012 0.000 0.708 251 V HN 0.759 nan 8.190 nan 0.000 0.490 252 V N 1.126 121.038 119.914 -0.002 0.000 2.239 252 V HA -0.109 4.010 4.120 -0.002 0.000 0.242 252 V C 2.948 179.042 176.094 0.001 0.000 1.038 252 V CA 1.932 64.232 62.300 -0.001 0.000 1.002 252 V CB -1.413 30.412 31.823 0.002 0.000 0.641 252 V HN 0.511 nan 8.190 nan 0.000 0.449 253 A N 0.238 123.062 122.820 0.007 0.000 1.948 253 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 253 A C 2.359 179.951 177.584 0.013 0.000 1.177 253 A CA 2.449 54.494 52.037 0.013 0.000 0.636 253 A CB -0.827 18.186 19.000 0.021 0.000 0.815 253 A HN 0.632 nan 8.150 nan 0.000 0.449 254 A N -0.208 122.617 122.820 0.008 0.000 1.929 254 A HA 0.016 4.334 4.320 -0.002 0.000 0.216 254 A C 2.079 179.651 177.584 -0.020 0.000 1.176 254 A CA 2.017 54.051 52.037 -0.006 0.000 0.628 254 A CB -0.466 18.511 19.000 -0.037 0.000 0.816 254 A HN 0.823 nan 8.150 nan 0.000 0.444 255 M N -1.811 117.778 119.600 -0.019 0.000 2.541 255 M HA 0.299 4.777 4.480 -0.002 0.000 0.252 255 M C 1.190 177.485 176.300 -0.008 0.000 1.125 255 M CA 1.091 56.380 55.300 -0.018 0.000 1.091 255 M CB -0.652 31.936 32.600 -0.019 0.000 1.420 255 M HN 0.085 nan 8.290 nan 0.000 0.486 256 L N 0.851 122.073 121.223 -0.002 0.000 2.599 256 L HA 0.461 4.800 4.340 -0.002 0.000 0.230 256 L C 2.034 178.907 176.870 0.005 0.000 1.141 256 L CA 0.575 55.416 54.840 0.002 0.000 0.877 256 L CB -0.747 41.315 42.059 0.004 0.000 1.009 256 L HN 0.400 nan 8.230 nan 0.000 0.447 257 A N -1.151 121.673 122.820 0.006 0.000 2.239 257 A HA 0.006 4.324 4.320 -0.002 0.000 0.209 257 A C 1.011 178.600 177.584 0.009 0.000 1.171 257 A CA 0.408 52.452 52.037 0.012 0.000 0.768 257 A CB -0.437 18.575 19.000 0.020 0.000 0.790 257 A HN 0.463 nan 8.150 nan 0.000 0.478 258 E N 0.000 120.203 120.200 0.005 0.000 2.725 258 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 258 E CA 0.000 56.403 56.400 0.005 0.000 0.976 258 E CB 0.000 29.701 29.700 0.003 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440