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 1dv3_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 0.000 176.310 176.300 0.017 0.000 2.045 11 D CA 0.000 54.005 54.000 0.009 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 2.589 123.821 121.223 0.016 0.000 2.012 12 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 12 L C 2.399 179.287 176.870 0.030 0.000 1.073 12 L CA 1.888 56.740 54.840 0.020 0.000 0.748 12 L CB -0.365 41.701 42.059 0.012 0.000 0.891 12 L HN 0.656 nan 8.230 nan 0.000 0.431 13 A N -0.936 121.899 122.820 0.025 0.000 1.883 13 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 13 A C 2.435 180.054 177.584 0.059 0.000 1.186 13 A CA 2.304 54.359 52.037 0.030 0.000 0.624 13 A CB -0.752 18.261 19.000 0.023 0.000 0.822 13 A HN 0.443 nan 8.150 nan 0.000 0.444 14 S N -0.638 115.099 115.700 0.062 0.000 2.368 14 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 14 S C 1.866 176.543 174.600 0.129 0.000 1.030 14 S CA 1.466 59.719 58.200 0.089 0.000 0.999 14 S CB -0.440 62.791 63.200 0.051 0.000 0.844 14 S HN 0.536 nan 8.310 nan 0.000 0.459 15 L N 1.837 123.118 121.223 0.096 0.000 2.093 15 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 15 L C 2.231 179.212 176.870 0.186 0.000 1.085 15 L CA 1.750 56.670 54.840 0.132 0.000 0.755 15 L CB -1.014 41.092 42.059 0.078 0.000 0.904 15 L HN 0.220 nan 8.230 nan 0.000 0.435 16 A N -0.395 122.500 122.820 0.125 0.000 1.873 16 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 16 A C 2.262 179.931 177.584 0.142 0.000 1.186 16 A CA 1.855 53.954 52.037 0.104 0.000 0.616 16 A CB -0.930 18.096 19.000 0.042 0.000 0.823 16 A HN 0.454 nan 8.150 nan 0.000 0.442 17 I N -1.753 118.910 120.570 0.155 0.000 2.394 17 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 17 I C 2.135 178.460 176.117 0.347 0.000 1.136 17 I CA 1.262 62.674 61.300 0.186 0.000 1.425 17 I CB -0.468 37.654 38.000 0.202 0.000 1.079 17 I HN 0.489 nan 8.210 nan 0.000 0.425 18 Y N 0.613 121.056 120.300 0.238 0.000 2.163 18 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 18 Y C 2.600 178.645 175.900 0.242 0.000 1.136 18 Y CA 1.991 60.251 58.100 0.267 0.000 1.147 18 Y CB -0.566 37.992 38.460 0.164 0.000 0.987 18 Y HN 0.161 nan 8.280 nan 0.000 0.509 19 S N 0.286 116.099 115.700 0.190 0.000 2.399 19 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 19 S C 1.755 176.395 174.600 0.067 0.000 1.022 19 S CA 1.219 59.464 58.200 0.074 0.000 0.983 19 S CB -0.841 62.436 63.200 0.127 0.000 0.803 19 S HN 0.588 nan 8.310 nan 0.000 0.480 20 F N 1.079 121.008 119.950 -0.034 0.000 2.134 20 F HA -0.094 4.432 4.527 -0.000 0.000 0.299 20 F C 1.712 177.473 175.800 -0.064 0.000 1.097 20 F CA 1.159 59.106 58.000 -0.089 0.000 1.264 20 F CB -0.484 38.350 39.000 -0.276 0.000 1.001 20 F HN 0.215 nan 8.300 nan 0.000 0.479 21 W N 0.180 121.449 121.300 -0.050 0.000 2.402 21 W HA -0.177 4.482 4.660 -0.001 0.000 0.286 21 W C 2.231 178.611 176.519 -0.232 0.000 1.221 21 W CA 0.306 57.556 57.345 -0.159 0.000 1.257 21 W CB -0.262 29.171 29.460 -0.044 0.000 1.120 21 W HN -0.023 nan 8.180 nan 0.000 0.551 22 I N -0.502 120.051 120.570 -0.028 0.000 2.142 22 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 22 I C 2.237 178.310 176.117 -0.073 0.000 1.078 22 I CA 1.464 62.713 61.300 -0.084 0.000 1.343 22 I CB -1.922 36.001 38.000 -0.128 0.000 1.046 22 I HN 0.014 nan 8.210 nan 0.000 0.405 23 F N 1.860 121.676 119.950 -0.223 0.000 2.069 23 F HA -0.273 4.254 4.527 -0.001 0.000 0.298 23 F C 2.405 178.039 175.800 -0.276 0.000 1.113 23 F CA 1.600 59.455 58.000 -0.242 0.000 1.214 23 F CB -0.646 38.184 39.000 -0.284 0.000 0.978 23 F HN -0.005 nan 8.300 nan 0.000 0.474 24 L N 0.992 121.833 121.223 -0.637 0.000 2.042 24 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 24 L C 2.477 179.157 176.870 -0.315 0.000 1.076 24 L CA 2.169 56.642 54.840 -0.611 0.000 0.749 24 L CB -1.476 40.265 42.059 -0.530 0.000 0.893 24 L HN 0.244 nan 8.230 nan 0.000 0.432 25 A N -0.903 121.824 122.820 -0.156 0.000 1.933 25 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 25 A C 2.329 179.884 177.584 -0.048 0.000 1.175 25 A CA 1.435 53.447 52.037 -0.042 0.000 0.628 25 A CB -1.430 17.563 19.000 -0.011 0.000 0.814 25 A HN 0.524 nan 8.150 nan 0.000 0.444 26 G N -0.236 108.474 108.800 -0.150 0.000 2.402 26 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.216 26 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.216 26 G C 1.484 176.342 174.900 -0.070 0.000 1.162 26 G CA 1.129 46.171 45.100 -0.097 0.000 0.777 26 G HN 0.467 nan 8.290 nan 0.000 0.539 27 L N 0.899 121.921 121.223 -0.335 0.000 1.994 27 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 27 L C 2.708 179.563 176.870 -0.025 0.000 1.071 27 L CA 1.419 56.109 54.840 -0.250 0.000 0.745 27 L CB -0.465 41.258 42.059 -0.560 0.000 0.892 27 L HN 0.248 nan 8.230 nan 0.000 0.431 28 I N -1.459 119.077 120.570 -0.057 0.000 2.194 28 I HA -0.367 3.802 4.170 -0.001 0.000 0.246 28 I C 2.421 178.540 176.117 0.002 0.000 1.093 28 I CA 1.794 63.082 61.300 -0.019 0.000 1.355 28 I CB -0.516 37.499 38.000 0.024 0.000 1.046 28 I HN 0.389 nan 8.210 nan 0.000 0.413 29 Y N 0.858 121.165 120.300 0.012 0.000 2.145 29 Y HA -0.369 4.180 4.550 -0.001 0.000 0.286 29 Y C 2.624 178.530 175.900 0.009 0.000 1.145 29 Y CA 1.916 60.079 58.100 0.105 0.000 1.148 29 Y CB -0.677 37.873 38.460 0.149 0.000 0.981 29 Y HN 0.233 nan 8.280 nan 0.000 0.507 30 Y N 0.209 120.494 120.300 -0.025 0.000 2.114 30 Y HA -0.258 4.291 4.550 -0.002 0.000 0.284 30 Y C 2.064 177.843 175.900 -0.201 0.000 1.143 30 Y CA 2.034 60.070 58.100 -0.107 0.000 1.135 30 Y CB -0.821 37.615 38.460 -0.040 0.000 0.980 30 Y HN 0.156 nan 8.280 nan 0.000 0.499 31 L N 0.025 121.011 121.223 -0.396 0.000 2.012 31 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 31 L C 2.639 179.213 176.870 -0.494 0.000 1.073 31 L CA 1.847 56.396 54.840 -0.485 0.000 0.748 31 L CB -0.780 41.144 42.059 -0.224 0.000 0.891 31 L HN 0.265 nan 8.230 nan 0.000 0.431 32 Q N 0.310 119.789 119.800 -0.535 0.000 2.050 32 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 32 Q C 2.236 177.814 176.000 -0.702 0.000 0.980 32 Q CA 2.784 58.161 55.803 -0.710 0.000 0.840 32 Q CB -0.562 27.436 28.738 -1.234 0.000 0.898 32 Q HN 0.604 nan 8.270 nan 0.000 0.424 33 T N -2.231 111.900 114.554 -0.704 0.000 2.867 33 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 33 T C 1.654 176.098 174.700 -0.428 0.000 1.057 33 T CA 1.345 63.125 62.100 -0.532 0.000 1.136 33 T CB -0.307 68.274 68.868 -0.478 0.000 0.874 33 T HN 0.237 nan 8.240 nan 0.000 0.466 34 E N 1.949 121.863 120.200 -0.476 0.000 2.150 34 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 34 E C 1.613 178.033 176.600 -0.300 0.000 0.985 34 E CA 0.690 56.845 56.400 -0.408 0.000 0.814 34 E CB -0.482 28.848 29.700 -0.618 0.000 0.752 34 E HN 0.525 nan 8.360 nan 0.000 0.466 35 N N -0.188 118.317 118.700 -0.325 0.000 2.375 35 N HA 0.059 4.798 4.740 -0.001 0.000 0.220 35 N C 0.078 175.445 175.510 -0.238 0.000 1.170 35 N CA 0.186 53.096 53.050 -0.234 0.000 0.833 35 N CB 0.212 38.567 38.487 -0.220 0.000 1.069 35 N HN 0.275 nan 8.380 nan 0.000 0.479 36 M N -0.716 118.704 119.600 -0.301 0.000 2.496 36 M HA 0.200 4.680 4.480 -0.001 0.000 0.330 36 M C 0.940 177.135 176.300 -0.175 0.000 1.133 36 M CA -0.121 54.941 55.300 -0.397 0.000 0.964 36 M CB 0.677 32.862 32.600 -0.692 0.000 1.401 36 M HN -0.224 nan 8.290 nan 0.000 0.520 37 R N 1.092 121.537 120.500 -0.092 0.000 2.280 37 R HA 0.106 4.445 4.340 -0.001 0.000 0.207 37 R C -0.197 176.127 176.300 0.039 0.000 1.043 37 R CA 0.847 56.937 56.100 -0.017 0.000 1.006 37 R CB 0.146 30.452 30.300 0.010 0.000 0.885 37 R HN 0.280 nan 8.270 nan 0.000 0.467 38 E N -1.966 118.273 120.200 0.065 0.000 2.331 38 E HA 0.376 4.725 4.350 -0.001 0.000 0.275 38 E C 0.066 176.769 176.600 0.171 0.000 0.895 38 E CA -0.115 56.340 56.400 0.092 0.000 0.753 38 E CB 1.911 31.643 29.700 0.054 0.000 1.216 38 E HN 0.087 nan 8.360 nan 0.000 0.434 39 G N 1.339 110.207 108.800 0.114 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 -0.395 174.484 174.900 -0.036 0.000 0.988 39 G CA 0.291 45.416 45.100 0.042 0.000 0.625 39 G HN 0.381 nan 8.290 nan 0.000 0.527 40 Y N 0.859 121.148 120.300 -0.018 0.000 2.528 40 Y HA 0.626 5.175 4.550 -0.002 0.000 0.335 40 Y C -1.720 174.176 175.900 -0.007 0.000 1.093 40 Y CA -2.385 55.708 58.100 -0.012 0.000 1.134 40 Y CB 0.880 39.333 38.460 -0.012 0.000 1.253 40 Y HN -0.027 nan 8.280 nan 0.000 0.478 41 P HA 0.179 nan 4.420 nan 0.000 0.272 41 P C -0.803 176.458 177.300 -0.065 0.000 1.230 41 P CA -0.390 62.777 63.100 0.111 0.000 0.788 41 P CB 0.530 32.277 31.700 0.079 0.000 0.949 42 L N 1.296 122.438 121.223 -0.136 0.000 2.461 42 L HA 0.167 4.506 4.340 -0.001 0.000 0.272 42 L C 0.954 177.764 176.870 -0.101 0.000 1.197 42 L CA 0.352 55.063 54.840 -0.215 0.000 0.836 42 L CB -0.078 41.867 42.059 -0.190 0.000 1.105 42 L HN 0.412 nan 8.230 nan 0.000 0.477 43 E N 1.319 121.458 120.200 -0.102 0.000 2.320 43 E HA 0.373 4.722 4.350 -0.001 0.000 0.264 43 E C -1.014 175.558 176.600 -0.046 0.000 0.923 43 E CA -1.031 55.333 56.400 -0.059 0.000 0.796 43 E CB 1.496 31.162 29.700 -0.058 0.000 1.262 43 E HN 0.484 nan 8.360 nan 0.000 0.428 44 N N 0.973 119.660 118.700 -0.022 0.000 2.445 44 N HA 0.022 4.761 4.740 -0.001 0.000 0.264 44 N C 0.408 175.917 175.510 -0.000 0.000 1.227 44 N CA 0.040 53.087 53.050 -0.005 0.000 0.963 44 N CB 0.696 39.187 38.487 0.007 0.000 1.188 44 N HN 0.514 nan 8.380 nan 0.000 0.491 45 E N -0.076 120.141 120.200 0.028 0.000 2.463 45 E HA -0.169 4.181 4.350 -0.001 0.000 0.201 45 E C 0.213 176.861 176.600 0.080 0.000 1.045 45 E CA 0.712 57.148 56.400 0.060 0.000 0.872 45 E CB 0.066 29.865 29.700 0.165 0.000 0.797 45 E HN 0.488 nan 8.360 nan 0.000 0.538 46 D N -1.513 118.915 120.400 0.047 0.000 2.369 46 D HA 0.046 4.685 4.640 -0.001 0.000 0.211 46 D C 1.284 177.592 176.300 0.015 0.000 1.077 46 D CA 0.648 54.672 54.000 0.039 0.000 0.842 46 D CB 0.578 41.396 40.800 0.030 0.000 0.947 46 D HN 0.146 nan 8.370 nan 0.000 0.509 47 G N 0.497 109.298 108.800 0.000 0.000 2.234 47 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.235 47 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.235 47 G C 0.547 175.440 174.900 -0.010 0.000 0.997 47 G CA 0.348 45.441 45.100 -0.012 0.000 0.623 47 G HN 0.745 nan 8.290 nan 0.000 0.514 48 T N 0.022 114.573 114.554 -0.004 0.000 2.882 48 T HA 0.585 4.934 4.350 -0.001 0.000 0.287 48 T C -2.458 172.238 174.700 -0.005 0.000 1.014 48 T CA -1.375 60.724 62.100 -0.002 0.000 1.049 48 T CB 1.857 70.726 68.868 0.002 0.000 1.001 48 T HN 0.076 nan 8.240 nan 0.000 0.525 49 P HA 0.301 nan 4.420 nan 0.000 0.264 49 P C -0.482 176.818 177.300 -0.000 0.000 1.193 49 P CA -0.102 62.997 63.100 -0.001 0.000 0.763 49 P CB 0.126 31.830 31.700 0.008 0.000 0.810 50 A N 3.701 126.518 122.820 -0.005 0.000 2.351 50 A HA 0.480 4.799 4.320 -0.001 0.000 0.257 50 A C 1.566 179.155 177.584 0.009 0.000 1.087 50 A CA 0.328 52.364 52.037 -0.002 0.000 0.798 50 A CB 0.038 19.030 19.000 -0.013 0.000 1.033 50 A HN 0.565 nan 8.150 nan 0.000 0.488 51 A N 1.832 124.658 122.820 0.010 0.000 1.845 51 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 51 A C 1.280 178.875 177.584 0.018 0.000 1.195 51 A CA 1.770 53.814 52.037 0.013 0.000 0.616 51 A CB -0.662 18.344 19.000 0.011 0.000 0.832 51 A HN 0.868 nan 8.150 nan 0.000 0.443 52 N N 0.475 119.186 118.700 0.018 0.000 2.401 52 N HA 0.158 4.897 4.740 -0.001 0.000 0.255 52 N C 0.173 175.708 175.510 0.041 0.000 1.110 52 N CA -0.017 53.049 53.050 0.026 0.000 0.949 52 N CB 0.726 39.226 38.487 0.022 0.000 1.110 52 N HN 0.218 nan 8.380 nan 0.000 0.490 53 Q N 2.334 122.170 119.800 0.060 0.000 2.247 53 Q HA 0.260 4.600 4.340 -0.001 0.000 0.204 53 Q C 0.454 176.544 176.000 0.149 0.000 0.872 53 Q CA 0.120 55.987 55.803 0.107 0.000 0.951 53 Q CB 0.055 28.858 28.738 0.108 0.000 1.099 53 Q HN 0.879 nan 8.270 nan 0.000 0.501 54 G N 2.309 111.170 108.800 0.101 0.000 2.746 54 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.685 54 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.685 54 G C -2.030 172.885 174.900 0.024 0.000 1.350 54 G CA -0.314 44.846 45.100 0.101 0.000 0.837 54 G HN 0.101 nan 8.290 nan 0.000 0.564 55 P HA 0.240 nan 4.420 nan 0.000 0.249 55 P C -0.063 177.003 177.300 -0.391 0.000 1.229 55 P CA 0.524 63.459 63.100 -0.277 0.000 0.788 55 P CB 0.073 31.521 31.700 -0.419 0.000 1.072 56 F N 3.245 123.203 119.950 0.013 0.000 2.411 56 F HA 0.424 4.952 4.527 0.001 0.000 0.352 56 F C -1.704 174.049 175.800 -0.079 0.000 1.123 56 F CA -2.771 55.192 58.000 -0.061 0.000 1.044 56 F CB 0.985 39.868 39.000 -0.195 0.000 1.135 56 F HN -0.148 nan 8.300 nan 0.000 0.461 57 P HA 0.267 nan 4.420 nan 0.000 0.278 57 P C -0.637 176.654 177.300 -0.016 0.000 1.258 57 P CA -0.454 62.679 63.100 0.055 0.000 0.811 57 P CB 1.397 33.148 31.700 0.085 0.000 1.063 58 L N 2.417 123.629 121.223 -0.020 0.000 2.426 58 L HA 0.235 4.575 4.340 -0.001 0.000 0.271 58 L C -1.350 175.491 176.870 -0.049 0.000 1.169 58 L CA -1.581 53.223 54.840 -0.060 0.000 0.836 58 L CB -0.051 41.996 42.059 -0.019 0.000 1.112 58 L HN 0.346 nan 8.230 nan 0.000 0.465 59 P HA 0.146 nan 4.420 nan 0.000 0.276 59 P C -1.376 175.907 177.300 -0.029 0.000 1.244 59 P CA -0.808 62.258 63.100 -0.057 0.000 0.801 59 P CB 0.721 32.362 31.700 -0.098 0.000 1.006 60 K N 1.492 121.886 120.400 -0.011 0.000 2.350 60 K HA 0.321 4.641 4.320 -0.001 0.000 0.279 60 K C -2.294 174.293 176.600 -0.023 0.000 1.027 60 K CA -1.500 54.782 56.287 -0.008 0.000 0.969 60 K CB -0.961 31.539 32.500 0.001 0.000 0.954 60 K HN 0.232 nan 8.250 nan 0.000 0.474 61 P HA -0.119 nan 4.420 nan 0.000 0.266 61 P C -1.217 176.047 177.300 -0.060 0.000 1.186 61 P CA 0.214 63.295 63.100 -0.032 0.000 0.767 61 P CB 0.403 32.092 31.700 -0.018 0.000 0.820 62 K N -0.196 120.147 120.400 -0.096 0.000 2.395 62 K HA 0.759 5.078 4.320 -0.001 0.000 0.247 62 K C -1.239 175.230 176.600 -0.219 0.000 0.973 62 K CA -0.788 55.389 56.287 -0.183 0.000 0.828 62 K CB 1.519 33.859 32.500 -0.267 0.000 1.272 62 K HN 0.144 nan 8.250 nan 0.000 0.439 63 T N 2.078 116.471 114.554 -0.268 0.000 2.840 63 T HA 0.427 4.776 4.350 -0.001 0.000 0.287 63 T C -1.269 173.277 174.700 -0.255 0.000 0.991 63 T CA -0.530 61.457 62.100 -0.188 0.000 0.964 63 T CB 0.176 69.000 68.868 -0.074 0.000 0.954 63 T HN 0.352 nan 8.240 nan 0.000 0.438 64 F N 2.695 122.648 119.950 0.004 0.000 2.411 64 F HA 0.503 5.030 4.527 -0.001 0.000 0.350 64 F C 0.614 176.416 175.800 0.004 0.000 1.114 64 F CA -1.131 56.872 58.000 0.005 0.000 1.135 64 F CB 0.661 39.665 39.000 0.006 0.000 1.120 64 F HN 0.375 nan 8.300 nan 0.000 0.495 65 I N 5.365 126.041 120.570 0.178 0.000 2.301 65 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 65 I C -0.505 175.671 176.117 0.100 0.000 1.046 65 I CA -0.285 61.075 61.300 0.100 0.000 1.282 65 I CB 0.486 38.517 38.000 0.053 0.000 1.409 65 I HN 0.332 nan 8.210 nan 0.000 0.484 66 L N 8.797 130.069 121.223 0.081 0.000 2.305 66 L HA 0.436 4.775 4.340 -0.001 0.000 0.281 66 L C -1.873 175.020 176.870 0.038 0.000 1.085 66 L CA -1.816 53.060 54.840 0.061 0.000 0.813 66 L CB 0.499 42.591 42.059 0.056 0.000 1.157 66 L HN 0.360 nan 8.230 nan 0.000 0.436 67 P HA 0.054 nan 4.420 nan 0.000 0.272 67 P C -0.700 176.632 177.300 0.054 0.000 1.240 67 P CA -0.219 62.872 63.100 -0.014 0.000 0.791 67 P CB 0.286 32.005 31.700 0.032 0.000 0.978 68 H N -0.114 118.960 119.070 0.005 0.000 2.672 68 H HA -0.086 4.469 4.556 -0.001 0.000 0.325 68 H C 1.224 176.558 175.328 0.011 0.000 1.158 68 H CA 1.062 57.113 56.048 0.005 0.000 1.134 68 H CB -2.389 27.372 29.762 -0.001 0.000 1.553 68 H HN 0.925 nan 8.280 nan 0.000 0.419 69 G N 0.192 109.023 108.800 0.052 0.000 2.283 69 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.280 69 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.280 69 G C 1.198 176.129 174.900 0.052 0.000 1.029 69 G CA 0.498 45.626 45.100 0.047 0.000 0.840 69 G HN 0.511 nan 8.290 nan 0.000 0.505 70 R N -0.064 120.470 120.500 0.057 0.000 2.334 70 R HA 0.351 4.691 4.340 -0.001 0.000 0.220 70 R C 1.879 178.205 176.300 0.044 0.000 0.917 70 R CA 1.077 57.208 56.100 0.052 0.000 1.073 70 R CB -0.519 29.815 30.300 0.058 0.000 1.056 70 R HN 1.516 nan 8.270 nan 0.000 0.506 71 G N 0.737 109.560 108.800 0.039 0.000 2.509 71 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.259 71 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.259 71 G C -0.106 174.823 174.900 0.047 0.000 1.169 71 G CA 0.245 45.368 45.100 0.038 0.000 0.953 71 G HN 0.452 nan 8.290 nan 0.000 0.563 72 T N -2.333 112.254 114.554 0.055 0.000 2.841 72 T HA 0.700 5.049 4.350 -0.001 0.000 0.296 72 T C -0.969 173.787 174.700 0.092 0.000 1.166 72 T CA -0.098 62.048 62.100 0.076 0.000 1.007 72 T CB 2.205 71.108 68.868 0.059 0.000 1.253 72 T HN 1.913 nan 8.240 nan 0.000 0.511 73 L N 1.568 122.877 121.223 0.143 0.000 2.439 73 L HA 0.607 4.946 4.340 -0.001 0.000 0.270 73 L C -1.372 175.610 176.870 0.186 0.000 0.972 73 L CA -0.235 54.704 54.840 0.164 0.000 0.836 73 L CB 1.680 43.851 42.059 0.187 0.000 1.255 73 L HN 1.028 nan 8.230 nan 0.000 0.404 74 T N 4.915 119.536 114.554 0.112 0.000 2.786 74 T HA 0.650 4.999 4.350 -0.001 0.000 0.283 74 T C -0.358 174.386 174.700 0.073 0.000 0.992 74 T CA -0.391 61.750 62.100 0.068 0.000 0.954 74 T CB 1.670 70.557 68.868 0.031 0.000 0.934 74 T HN 0.513 nan 8.240 nan 0.000 0.440 75 V N 1.993 121.947 119.914 0.066 0.000 2.841 75 V HA 0.751 4.870 4.120 -0.001 0.000 0.310 75 V C -3.129 172.977 176.094 0.020 0.000 1.090 75 V CA -3.257 59.080 62.300 0.062 0.000 0.930 75 V CB 1.797 33.686 31.823 0.109 0.000 1.014 75 V HN 0.469 nan 8.190 nan 0.000 0.425 76 P HA 0.577 nan 4.420 nan 0.000 0.270 76 P C 0.143 177.462 177.300 0.032 0.000 1.223 76 P CA 0.526 63.642 63.100 0.027 0.000 0.785 76 P CB 0.929 32.640 31.700 0.018 0.000 0.923 77 G N 0.738 109.561 108.800 0.040 0.000 2.645 77 G HA2 0.566 4.525 3.960 -0.001 0.000 0.292 77 G HA3 0.566 4.525 3.960 -0.001 0.000 0.292 77 G C -3.068 171.853 174.900 0.034 0.000 1.415 77 G CA -1.037 44.084 45.100 0.035 0.000 0.785 77 G HN 0.241 nan 8.290 nan 0.000 0.483 78 P HA 0.320 nan 4.420 nan 0.000 0.268 78 P C -0.232 177.081 177.300 0.021 0.000 1.204 78 P CA -0.183 62.931 63.100 0.023 0.000 0.768 78 P CB 0.939 32.650 31.700 0.020 0.000 0.842 79 E N 1.944 122.154 120.200 0.016 0.000 2.608 79 E HA -0.071 4.278 4.350 -0.001 0.000 0.259 79 E C 0.827 177.432 176.600 0.008 0.000 0.951 79 E CA 0.697 57.102 56.400 0.008 0.000 0.945 79 E CB 0.323 30.020 29.700 -0.005 0.000 0.916 79 E HN 0.425 nan 8.360 nan 0.000 0.477 80 S N 3.073 118.779 115.700 0.010 0.000 2.395 80 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 80 S C 0.802 175.405 174.600 0.006 0.000 1.027 80 S CA 0.477 58.685 58.200 0.014 0.000 0.965 80 S CB -0.235 62.978 63.200 0.022 0.000 0.812 80 S HN 0.648 nan 8.310 nan 0.000 0.482 81 E N 2.079 122.272 120.200 -0.011 0.000 2.415 81 E HA 0.072 4.421 4.350 -0.001 0.000 0.263 81 E C -0.495 176.086 176.600 -0.031 0.000 0.995 81 E CA 0.663 57.043 56.400 -0.033 0.000 0.915 81 E CB 0.384 30.047 29.700 -0.063 0.000 0.951 81 E HN 0.638 nan 8.360 nan 0.000 0.449 82 D N 2.354 122.736 120.400 -0.031 0.000 2.412 82 D HA 0.007 4.646 4.640 -0.001 0.000 0.326 82 D C -0.099 176.186 176.300 -0.026 0.000 1.209 82 D CA -0.403 53.584 54.000 -0.022 0.000 0.876 82 D CB -0.168 40.630 40.800 -0.003 0.000 1.344 82 D HN 0.410 nan 8.370 nan 0.000 0.503 83 R N 0.835 121.311 120.500 -0.040 0.000 2.801 83 R HA 0.519 4.859 4.340 -0.001 0.000 0.273 83 R C -2.211 174.053 176.300 -0.060 0.000 1.080 83 R CA -1.138 54.940 56.100 -0.037 0.000 1.197 83 R CB -1.087 29.181 30.300 -0.053 0.000 1.109 83 R HN -0.151 nan 8.270 nan 0.000 0.535 84 P HA 0.143 nan 4.420 nan 0.000 0.276 84 P C -0.821 176.437 177.300 -0.070 0.000 1.230 84 P CA -0.088 62.990 63.100 -0.037 0.000 0.776 84 P CB 0.526 32.221 31.700 -0.008 0.000 0.888 85 I N 2.508 123.040 120.570 -0.064 0.000 2.359 85 I HA 0.236 4.405 4.170 -0.001 0.000 0.284 85 I C 0.631 176.726 176.117 -0.038 0.000 1.018 85 I CA -1.122 60.132 61.300 -0.076 0.000 1.173 85 I CB 0.772 38.723 38.000 -0.081 0.000 1.326 85 I HN 0.356 nan 8.210 nan 0.000 0.462 86 A N 8.496 131.295 122.820 -0.036 0.000 3.046 86 A HA 0.453 4.773 4.320 -0.001 0.000 0.259 86 A C 0.093 177.673 177.584 -0.006 0.000 1.843 86 A CA 0.193 52.219 52.037 -0.017 0.000 1.451 86 A CB -0.648 18.340 19.000 -0.019 0.000 1.025 86 A HN 0.660 nan 8.150 nan 0.000 0.625 87 L N 0.253 121.485 121.223 0.015 0.000 2.422 87 L HA 0.747 5.086 4.340 -0.001 0.000 0.264 87 L C 0.059 176.969 176.870 0.067 0.000 0.984 87 L CA -0.614 54.257 54.840 0.052 0.000 0.819 87 L CB 2.273 44.384 42.059 0.086 0.000 1.330 87 L HN 0.360 nan 8.230 nan 0.000 0.410 88 A N 2.442 125.288 122.820 0.043 0.000 2.355 88 A HA 0.667 4.986 4.320 -0.001 0.000 0.324 88 A C -0.498 177.022 177.584 -0.107 0.000 1.117 88 A CA -0.643 51.388 52.037 -0.009 0.000 0.785 88 A CB 1.535 20.522 19.000 -0.023 0.000 1.254 88 A HN 0.797 nan 8.150 nan 0.000 0.453 89 R N 0.318 120.688 120.500 -0.217 0.000 2.756 89 R HA 0.204 4.544 4.340 -0.001 0.000 0.264 89 R C 0.071 176.221 176.300 -0.251 0.000 1.026 89 R CA 0.895 56.730 56.100 -0.440 0.000 1.121 89 R CB 0.350 30.472 30.300 -0.296 0.000 0.999 89 R HN 0.741 nan 8.270 nan 0.000 0.449 90 T N 0.767 115.179 114.554 -0.237 0.000 2.975 90 T HA 0.307 4.656 4.350 -0.001 0.000 0.257 90 T C -0.726 173.881 174.700 -0.155 0.000 1.003 90 T CA 0.348 62.375 62.100 -0.122 0.000 0.932 90 T CB 0.867 69.717 68.868 -0.030 0.000 1.087 90 T HN 0.684 nan 8.240 nan 0.000 0.512 91 A N 0.019 122.729 122.820 -0.184 0.000 2.606 91 A HA 0.665 4.985 4.320 -0.001 0.000 0.293 91 A C 0.723 178.209 177.584 -0.165 0.000 1.082 91 A CA -0.490 51.393 52.037 -0.256 0.000 0.685 91 A CB 0.718 19.381 19.000 -0.562 0.000 1.284 91 A HN -0.064 nan 8.150 nan 0.000 0.408 92 V N 0.951 120.776 119.914 -0.150 0.000 2.548 92 V HA -0.053 4.066 4.120 -0.001 0.000 0.249 92 V C 1.450 177.515 176.094 -0.048 0.000 1.055 92 V CA 2.007 64.255 62.300 -0.086 0.000 1.065 92 V CB -0.744 31.034 31.823 -0.074 0.000 0.681 92 V HN 0.936 nan 8.190 nan 0.000 0.462 93 S N 0.191 115.856 115.700 -0.059 0.000 2.565 93 S HA 0.298 4.767 4.470 -0.001 0.000 0.274 93 S C -0.091 174.596 174.600 0.145 0.000 1.309 93 S CA -0.727 57.493 58.200 0.034 0.000 1.043 93 S CB 1.061 64.290 63.200 0.048 0.000 0.939 93 S HN 0.394 nan 8.310 nan 0.000 0.504 94 E N 0.603 120.892 120.200 0.149 0.000 2.409 94 E HA 0.351 4.701 4.350 -0.001 0.000 0.257 94 E C 1.199 177.938 176.600 0.232 0.000 1.150 94 E CA 0.831 57.333 56.400 0.169 0.000 0.942 94 E CB 0.444 30.203 29.700 0.098 0.000 0.979 94 E HN 1.194 nan 8.360 nan 0.000 0.447 95 G N 0.846 109.744 108.800 0.163 0.000 2.159 95 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.227 95 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.227 95 G C -0.220 174.583 174.900 -0.161 0.000 0.986 95 G CA -0.198 44.905 45.100 0.005 0.000 0.651 95 G HN 0.295 nan 8.290 nan 0.000 0.523 96 F N 0.632 120.621 119.950 0.065 0.000 2.541 96 F HA 0.675 5.201 4.527 -0.002 0.000 0.331 96 F C -1.662 174.218 175.800 0.133 0.000 1.057 96 F CA -2.427 55.608 58.000 0.059 0.000 0.975 96 F CB 1.111 40.120 39.000 0.015 0.000 1.246 96 F HN -0.175 nan 8.300 nan 0.000 0.484 97 P HA 0.076 nan 4.420 nan 0.000 0.269 97 P C -1.238 176.241 177.300 0.299 0.000 1.217 97 P CA 0.105 63.349 63.100 0.239 0.000 0.783 97 P CB 0.308 32.099 31.700 0.152 0.000 0.898 98 H N 0.063 119.163 119.070 0.050 0.000 2.708 98 H HA 0.487 5.043 4.556 -0.001 0.000 0.320 98 H C -0.314 175.031 175.328 0.028 0.000 0.991 98 H CA -0.953 55.115 56.048 0.034 0.000 1.243 98 H CB 1.434 31.206 29.762 0.016 0.000 1.446 98 H HN 0.456 nan 8.280 nan 0.000 0.502 99 A N 5.164 128.044 122.820 0.099 0.000 2.371 99 A HA 0.320 4.639 4.320 -0.001 0.000 0.257 99 A C -2.351 175.260 177.584 0.045 0.000 1.089 99 A CA -1.452 50.626 52.037 0.067 0.000 0.794 99 A CB 0.073 19.097 19.000 0.039 0.000 1.029 99 A HN 0.407 nan 8.150 nan 0.000 0.488 100 P HA 0.107 nan 4.420 nan 0.000 0.271 100 P C 0.945 178.234 177.300 -0.018 0.000 1.226 100 P CA 0.347 63.439 63.100 -0.014 0.000 0.765 100 P CB 0.786 32.446 31.700 -0.068 0.000 0.835 101 T N -0.020 114.524 114.554 -0.017 0.000 3.043 101 T HA 0.160 4.510 4.350 -0.001 0.000 0.263 101 T C 1.054 175.741 174.700 -0.023 0.000 1.094 101 T CA 0.955 63.045 62.100 -0.015 0.000 1.127 101 T CB -0.249 68.613 68.868 -0.010 0.000 0.905 101 T HN 0.424 nan 8.240 nan 0.000 0.490 102 G N 0.304 109.083 108.800 -0.035 0.000 3.366 102 G HA2 0.411 4.370 3.960 -0.001 0.000 0.179 102 G HA3 0.411 4.370 3.960 -0.001 0.000 0.179 102 G C -1.563 173.296 174.900 -0.069 0.000 1.143 102 G CA -0.301 44.776 45.100 -0.038 0.000 0.810 102 G HN 0.236 nan 8.290 nan 0.000 0.697 103 D N 1.396 121.754 120.400 -0.070 0.000 2.359 103 D HA 0.323 4.962 4.640 -0.001 0.000 0.230 103 D C -1.143 175.062 176.300 -0.158 0.000 1.118 103 D CA -1.973 51.959 54.000 -0.114 0.000 0.844 103 D CB 2.147 42.910 40.800 -0.062 0.000 1.059 103 D HN -0.040 nan 8.370 nan 0.000 0.493 104 P HA -0.168 nan 4.420 nan 0.000 0.216 104 P C 1.682 178.838 177.300 -0.240 0.000 1.150 104 P CA 0.811 63.690 63.100 -0.369 0.000 0.837 104 P CB 0.334 31.531 31.700 -0.838 0.000 0.786 105 M N 0.032 119.469 119.600 -0.271 0.000 2.117 105 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 105 M C 2.036 178.399 176.300 0.104 0.000 1.065 105 M CA 1.796 57.028 55.300 -0.114 0.000 1.114 105 M CB -1.133 31.352 32.600 -0.192 0.000 1.361 105 M HN 0.037 nan 8.290 nan 0.000 0.408 106 K N -0.308 120.145 120.400 0.089 0.000 2.186 106 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 106 K C 1.275 177.965 176.600 0.150 0.000 1.052 106 K CA 0.781 57.157 56.287 0.147 0.000 0.965 106 K CB 0.043 32.595 32.500 0.088 0.000 0.746 106 K HN 0.277 nan 8.250 nan 0.000 0.457 107 D N 0.064 120.517 120.400 0.089 0.000 2.347 107 D HA 0.006 4.645 4.640 -0.001 0.000 0.213 107 D C 0.662 177.035 176.300 0.121 0.000 0.985 107 D CA 0.670 54.724 54.000 0.090 0.000 0.879 107 D CB 0.367 41.174 40.800 0.012 0.000 0.919 107 D HN 0.324 nan 8.370 nan 0.000 0.526 108 G N 1.194 110.091 108.800 0.161 0.000 2.368 108 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.290 108 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.290 108 G C 0.204 175.051 174.900 -0.088 0.000 1.098 108 G CA 0.438 45.621 45.100 0.139 0.000 1.073 108 G HN 0.416 nan 8.290 nan 0.000 0.511 109 V N -2.277 117.626 119.914 -0.020 0.000 3.160 109 V HA 1.023 5.142 4.120 -0.001 0.000 0.310 109 V C 1.461 177.591 176.094 0.061 0.000 1.181 109 V CA 0.180 62.460 62.300 -0.034 0.000 1.047 109 V CB 1.317 33.114 31.823 -0.043 0.000 1.068 109 V HN 2.401 nan 8.190 nan 0.000 0.441 110 G N 1.339 110.171 108.800 0.052 0.000 2.564 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.273 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.273 110 G C -1.087 173.857 174.900 0.075 0.000 1.242 110 G CA 0.359 45.519 45.100 0.099 0.000 0.951 110 G HN 1.039 nan 8.290 nan 0.000 0.564 111 P HA 0.174 nan 4.420 nan 0.000 0.239 111 P C 0.861 178.195 177.300 0.056 0.000 1.184 111 P CA 1.864 64.964 63.100 0.001 0.000 0.760 111 P CB -0.109 31.526 31.700 -0.109 0.000 0.884 112 A N -0.821 122.084 122.820 0.143 0.000 2.500 112 A HA 0.302 4.621 4.320 -0.001 0.000 0.267 112 A C 0.877 178.556 177.584 0.158 0.000 1.290 112 A CA -0.128 51.999 52.037 0.150 0.000 0.928 112 A CB -0.307 18.797 19.000 0.173 0.000 1.066 112 A HN 0.064 nan 8.150 nan 0.000 0.516 113 S N 1.457 117.207 115.700 0.083 0.000 2.579 113 S HA 0.409 4.878 4.470 -0.001 0.000 0.275 113 S C -0.222 174.443 174.600 0.108 0.000 1.345 113 S CA -0.070 58.127 58.200 -0.005 0.000 1.031 113 S CB 0.230 63.390 63.200 -0.066 0.000 0.892 113 S HN 0.671 nan 8.310 nan 0.000 0.529 114 W N -0.275 121.039 121.300 0.023 0.000 3.031 114 W HA 0.723 5.383 4.660 -0.001 0.000 0.337 114 W C -1.979 174.546 176.519 0.008 0.000 1.187 114 W CA -1.068 56.288 57.345 0.018 0.000 1.166 114 W CB 0.353 29.827 29.460 0.023 0.000 1.437 114 W HN 0.275 nan 8.180 nan 0.000 0.551 115 V N 2.081 122.196 119.914 0.336 0.000 2.667 115 V HA 0.504 4.623 4.120 -0.001 0.000 0.308 115 V C 0.621 176.947 176.094 0.386 0.000 1.048 115 V CA -0.792 61.622 62.300 0.189 0.000 0.928 115 V CB 1.427 33.308 31.823 0.096 0.000 1.004 115 V HN 0.724 nan 8.190 nan 0.000 0.444 116 A N 4.833 127.822 122.820 0.281 0.000 3.052 116 A HA 0.242 4.561 4.320 -0.001 0.000 0.266 116 A C 0.755 178.438 177.584 0.164 0.000 1.855 116 A CA -0.067 52.155 52.037 0.308 0.000 1.473 116 A CB -0.813 18.322 19.000 0.225 0.000 1.038 116 A HN 0.790 nan 8.150 nan 0.000 0.619 117 R N 0.411 120.998 120.500 0.145 0.000 2.707 117 R HA 0.203 4.543 4.340 -0.001 0.000 0.270 117 R C 0.709 177.044 176.300 0.057 0.000 1.083 117 R CA -0.692 55.457 56.100 0.081 0.000 1.182 117 R CB 0.635 30.976 30.300 0.067 0.000 1.084 117 R HN 0.694 nan 8.270 nan 0.000 0.528 118 R N 1.467 121.991 120.500 0.040 0.000 2.523 118 R HA -0.166 4.174 4.340 -0.001 0.000 0.281 118 R C -0.340 175.969 176.300 0.016 0.000 0.969 118 R CA 0.420 56.537 56.100 0.029 0.000 1.093 118 R CB 0.207 30.522 30.300 0.025 0.000 0.917 118 R HN 0.502 nan 8.270 nan 0.000 0.408 119 D N 5.417 125.823 120.400 0.009 0.000 2.934 119 D HA 0.189 4.828 4.640 -0.001 0.000 0.237 119 D C -0.720 175.577 176.300 -0.006 0.000 1.158 119 D CA 0.120 54.115 54.000 -0.010 0.000 0.971 119 D CB -0.223 40.567 40.800 -0.017 0.000 1.123 119 D HN 0.356 nan 8.370 nan 0.000 0.467 120 L N 0.446 121.670 121.223 0.002 0.000 2.409 120 L HA 0.542 4.881 4.340 -0.001 0.000 0.255 120 L C -2.417 174.460 176.870 0.011 0.000 1.027 120 L CA -2.379 52.465 54.840 0.008 0.000 0.834 120 L CB 2.601 44.669 42.059 0.015 0.000 1.426 120 L HN -0.110 nan 8.230 nan 0.000 0.411 121 P HA 0.138 nan 4.420 nan 0.000 0.277 121 P C -1.242 176.074 177.300 0.026 0.000 1.240 121 P CA -0.438 62.679 63.100 0.029 0.000 0.798 121 P CB 0.659 32.381 31.700 0.037 0.000 0.979 122 E N 1.492 121.712 120.200 0.034 0.000 2.316 122 E HA 0.199 4.549 4.350 -0.001 0.000 0.275 122 E C -0.862 175.746 176.600 0.012 0.000 1.029 122 E CA -0.440 55.973 56.400 0.023 0.000 0.871 122 E CB 0.246 29.964 29.700 0.029 0.000 1.022 122 E HN 0.171 nan 8.360 nan 0.000 0.418 123 L N 4.101 125.319 121.223 -0.010 0.000 2.360 123 L HA 0.236 4.575 4.340 -0.001 0.000 0.271 123 L C 0.285 177.123 176.870 -0.055 0.000 1.057 123 L CA -0.298 54.515 54.840 -0.046 0.000 0.803 123 L CB 1.103 43.096 42.059 -0.110 0.000 1.207 123 L HN 0.668 nan 8.230 nan 0.000 0.445 124 D N 0.060 120.416 120.400 -0.074 0.000 2.478 124 D HA 0.226 4.865 4.640 -0.001 0.000 0.274 124 D C 1.211 177.411 176.300 -0.168 0.000 1.234 124 D CA -0.066 53.878 54.000 -0.094 0.000 1.069 124 D CB -0.046 40.718 40.800 -0.060 0.000 1.113 124 D HN 0.522 nan 8.370 nan 0.000 0.571 125 G N -1.869 106.785 108.800 -0.243 0.000 2.470 125 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 125 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 125 G C 1.051 175.823 174.900 -0.214 0.000 1.121 125 G CA 0.874 45.835 45.100 -0.231 0.000 0.766 125 G HN 0.654 nan 8.290 nan 0.000 0.553 126 H N -1.153 117.815 119.070 -0.169 0.000 2.547 126 H HA 0.338 4.894 4.556 -0.001 0.000 0.272 126 H C 2.076 177.037 175.328 -0.613 0.000 0.971 126 H CA 0.266 56.108 56.048 -0.344 0.000 1.245 126 H CB 0.628 30.042 29.762 -0.581 0.000 1.440 126 H HN 0.408 nan 8.280 nan 0.000 0.540 127 G N 0.145 108.572 108.800 -0.621 0.000 2.168 127 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.197 127 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.197 127 G C -0.365 174.323 174.900 -0.354 0.000 0.997 127 G CA -0.396 44.194 45.100 -0.851 0.000 0.658 127 G HN 0.514 nan 8.290 nan 0.000 0.513 128 H N 0.395 119.411 119.070 -0.090 0.000 2.488 128 H HA 0.495 5.050 4.556 -0.001 0.000 0.347 128 H C 0.326 175.631 175.328 -0.039 0.000 1.174 128 H CA -0.866 55.163 56.048 -0.032 0.000 1.307 128 H CB 0.553 30.335 29.762 0.035 0.000 1.517 128 H HN 0.079 nan 8.280 nan 0.000 0.554 129 N N 1.664 120.431 118.700 0.110 0.000 2.454 129 N HA -0.071 4.669 4.740 -0.001 0.000 0.260 129 N C 1.100 176.638 175.510 0.047 0.000 1.218 129 N CA 0.185 53.266 53.050 0.051 0.000 0.904 129 N CB 0.873 39.379 38.487 0.031 0.000 1.065 129 N HN 0.607 nan 8.380 nan 0.000 0.462 130 K N 2.258 122.680 120.400 0.037 0.000 2.062 130 K HA 0.066 4.385 4.320 -0.001 0.000 0.205 130 K C 0.167 176.780 176.600 0.022 0.000 1.051 130 K CA 0.868 57.172 56.287 0.029 0.000 0.941 130 K CB 0.200 32.717 32.500 0.029 0.000 0.719 130 K HN 0.514 nan 8.250 nan 0.000 0.440 131 I N 1.251 121.859 120.570 0.063 0.000 2.460 131 I HA 0.253 4.423 4.170 -0.001 0.000 0.298 131 I C -0.448 175.696 176.117 0.045 0.000 0.989 131 I CA -0.668 60.694 61.300 0.105 0.000 1.173 131 I CB 1.788 39.948 38.000 0.267 0.000 1.338 131 I HN -0.022 nan 8.210 nan 0.000 0.456 132 K N 7.087 127.431 120.400 -0.094 0.000 2.557 132 K HA 0.413 4.733 4.320 -0.001 0.000 0.261 132 K C -2.843 173.350 176.600 -0.679 0.000 0.932 132 K CA -1.578 54.483 56.287 -0.377 0.000 0.829 132 K CB 2.678 35.001 32.500 -0.296 0.000 1.358 132 K HN 0.167 nan 8.250 nan 0.000 0.430 133 P HA -0.051 nan 4.420 nan 0.000 0.265 133 P C 0.580 177.551 177.300 -0.549 0.000 1.193 133 P CA 0.138 62.476 63.100 -1.269 0.000 0.765 133 P CB 0.671 31.598 31.700 -1.289 0.000 0.823 134 M N 3.886 123.286 119.600 -0.333 0.000 2.144 134 M HA -0.229 4.251 4.480 -0.001 0.000 0.260 134 M C 2.077 178.315 176.300 -0.104 0.000 1.067 134 M CA 2.067 57.270 55.300 -0.162 0.000 1.095 134 M CB -0.362 32.216 32.600 -0.037 0.000 1.365 134 M HN 0.322 nan 8.290 nan 0.000 0.406 135 K N -0.182 120.147 120.400 -0.117 0.000 2.211 135 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 135 K C 1.171 177.721 176.600 -0.084 0.000 1.047 135 K CA 1.661 57.904 56.287 -0.072 0.000 0.935 135 K CB -0.271 32.188 32.500 -0.069 0.000 0.728 135 K HN 0.416 nan 8.250 nan 0.000 0.452 136 A N 0.437 123.169 122.820 -0.147 0.000 2.390 136 A HA 0.437 4.756 4.320 -0.001 0.000 0.232 136 A C 0.697 178.214 177.584 -0.112 0.000 1.233 136 A CA 0.083 52.041 52.037 -0.132 0.000 0.907 136 A CB 0.324 19.215 19.000 -0.181 0.000 0.967 136 A HN 0.348 nan 8.150 nan 0.000 0.512 137 A N 1.034 123.795 122.820 -0.098 0.000 2.478 137 A HA 0.634 4.953 4.320 -0.001 0.000 0.327 137 A C 0.719 178.406 177.584 0.172 0.000 1.431 137 A CA 0.138 52.150 52.037 -0.041 0.000 1.014 137 A CB -0.768 18.076 19.000 -0.260 0.000 1.143 137 A HN 1.198 nan 8.150 nan 0.000 0.532 138 A N 1.935 124.833 122.820 0.129 0.000 2.573 138 A HA 0.418 4.737 4.320 -0.001 0.000 0.250 138 A C 1.703 179.393 177.584 0.177 0.000 1.049 138 A CA 1.000 53.108 52.037 0.119 0.000 0.767 138 A CB -0.686 18.348 19.000 0.057 0.000 0.965 138 A HN 2.594 nan 8.150 nan 0.000 0.514 139 G N 1.597 110.464 108.800 0.111 0.000 2.205 139 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 139 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 139 G C 0.070 175.019 174.900 0.081 0.000 0.980 139 G CA 0.405 45.532 45.100 0.045 0.000 0.632 139 G HN 0.709 nan 8.290 nan 0.000 0.533 140 F N 3.024 123.037 119.950 0.106 0.000 2.399 140 F HA 0.659 5.185 4.527 -0.001 0.000 0.342 140 F C 1.167 177.082 175.800 0.193 0.000 1.106 140 F CA 0.508 58.582 58.000 0.122 0.000 1.196 140 F CB 0.850 39.865 39.000 0.024 0.000 1.163 140 F HN 0.450 nan 8.300 nan 0.000 0.547 141 H N -0.459 118.699 119.070 0.146 0.000 3.014 141 H HA 0.385 4.941 4.556 -0.001 0.000 0.337 141 H C -1.627 173.752 175.328 0.086 0.000 1.320 141 H CA -1.200 54.903 56.048 0.090 0.000 1.128 141 H CB 0.346 30.129 29.762 0.034 0.000 1.862 141 H HN 0.274 nan 8.280 nan 0.000 0.536 142 V N 2.625 122.573 119.914 0.056 0.000 2.479 142 V HA 0.023 4.142 4.120 -0.001 0.000 0.281 142 V C 1.369 177.442 176.094 -0.035 0.000 1.031 142 V CA 0.948 63.246 62.300 -0.002 0.000 1.038 142 V CB 0.780 32.635 31.823 0.053 0.000 0.981 142 V HN 0.899 nan 8.190 nan 0.000 0.478 143 S N 3.370 118.994 115.700 -0.127 0.000 2.492 143 S HA 0.564 5.033 4.470 -0.001 0.000 0.218 143 S C 0.531 175.129 174.600 -0.004 0.000 1.016 143 S CA 0.312 58.465 58.200 -0.078 0.000 0.916 143 S CB 0.509 63.609 63.200 -0.165 0.000 0.791 143 S HN 1.152 nan 8.310 nan 0.000 0.513 144 A N -0.187 122.630 122.820 -0.004 0.000 2.605 144 A HA 0.743 5.062 4.320 -0.001 0.000 0.294 144 A C 0.193 177.785 177.584 0.013 0.000 1.062 144 A CA -0.230 51.813 52.037 0.009 0.000 0.682 144 A CB 0.577 19.580 19.000 0.004 0.000 1.278 144 A HN 1.704 nan 8.150 nan 0.000 0.410 145 G N 0.246 109.057 108.800 0.017 0.000 2.746 145 G HA2 0.313 4.273 3.960 -0.001 0.000 0.685 145 G HA3 0.313 4.273 3.960 -0.001 0.000 0.685 145 G C -0.352 174.563 174.900 0.025 0.000 1.350 145 G CA -0.023 45.088 45.100 0.019 0.000 0.837 145 G HN 1.845 nan 8.290 nan 0.000 0.564 146 K N 0.527 120.942 120.400 0.026 0.000 2.416 146 K HA 0.261 4.580 4.320 -0.001 0.000 0.283 146 K C 0.647 177.269 176.600 0.036 0.000 1.037 146 K CA -0.154 56.151 56.287 0.030 0.000 0.995 146 K CB 0.406 32.924 32.500 0.029 0.000 0.938 146 K HN 0.643 nan 8.250 nan 0.000 0.475 147 N N 6.497 125.220 118.700 0.039 0.000 2.416 147 N HA 0.052 4.792 4.740 -0.001 0.000 0.265 147 N C -1.777 173.762 175.510 0.048 0.000 1.195 147 N CA -1.798 51.279 53.050 0.046 0.000 0.943 147 N CB 0.942 39.458 38.487 0.049 0.000 1.115 147 N HN 0.500 nan 8.380 nan 0.000 0.481 148 P HA -0.045 nan 4.420 nan 0.000 0.221 148 P C 0.557 177.893 177.300 0.060 0.000 1.150 148 P CA 0.524 63.659 63.100 0.058 0.000 0.800 148 P CB 0.380 32.120 31.700 0.066 0.000 0.787 149 I N 0.429 121.037 120.570 0.063 0.000 2.821 149 I HA 0.011 4.180 4.170 -0.001 0.000 0.294 149 I C 1.730 177.876 176.117 0.049 0.000 1.210 149 I CA 1.551 62.888 61.300 0.062 0.000 1.430 149 I CB -0.456 37.582 38.000 0.063 0.000 1.356 149 I HN 0.213 nan 8.210 nan 0.000 0.563 150 G N 5.118 113.945 108.800 0.045 0.000 2.213 150 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.236 150 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.236 150 G C 0.154 175.072 174.900 0.030 0.000 0.991 150 G CA -0.505 44.615 45.100 0.034 0.000 0.629 150 G HN 0.454 nan 8.290 nan 0.000 0.517 151 L N 2.775 124.019 121.223 0.035 0.000 2.418 151 L HA 0.444 4.784 4.340 -0.001 0.000 0.265 151 L C -1.499 175.385 176.870 0.023 0.000 1.143 151 L CA -2.031 52.828 54.840 0.030 0.000 0.809 151 L CB 1.007 43.089 42.059 0.038 0.000 1.124 151 L HN 0.003 nan 8.230 nan 0.000 0.456 152 P HA 0.135 nan 4.420 nan 0.000 0.278 152 P C -0.980 176.317 177.300 -0.005 0.000 1.238 152 P CA -0.284 62.813 63.100 -0.005 0.000 0.794 152 P CB 1.507 33.202 31.700 -0.008 0.000 0.955 153 V N 4.169 124.057 119.914 -0.042 0.000 2.398 153 V HA 0.398 4.518 4.120 -0.001 0.000 0.286 153 V C 0.770 176.786 176.094 -0.130 0.000 1.026 153 V CA -0.536 61.733 62.300 -0.051 0.000 0.868 153 V CB 1.097 32.897 31.823 -0.039 0.000 0.982 153 V HN 0.536 nan 8.190 nan 0.000 0.443 154 R N 2.566 123.023 120.500 -0.073 0.000 2.460 154 R HA 0.688 5.028 4.340 -0.001 0.000 0.303 154 R C 0.256 176.454 176.300 -0.169 0.000 0.968 154 R CA -0.278 55.767 56.100 -0.092 0.000 0.889 154 R CB 1.787 32.117 30.300 0.050 0.000 1.123 154 R HN 0.888 nan 8.270 nan 0.000 0.455 155 G N 0.525 109.249 108.800 -0.126 0.000 2.535 155 G HA2 0.176 4.135 3.960 -0.001 0.000 0.303 155 G HA3 0.176 4.135 3.960 -0.001 0.000 0.303 155 G C 0.963 175.826 174.900 -0.062 0.000 1.237 155 G CA -0.486 44.602 45.100 -0.021 0.000 0.986 155 G HN 0.955 nan 8.290 nan 0.000 0.494 156 C N -0.784 118.519 119.300 0.005 0.000 2.437 156 C HA 0.019 4.479 4.460 -0.001 0.000 0.283 156 C C 1.781 176.834 174.990 0.104 0.000 1.424 156 C CA 0.823 59.895 59.018 0.090 0.000 1.782 156 C CB -0.861 26.933 27.740 0.090 0.000 1.833 156 C HN 0.669 nan 8.230 nan 0.000 0.532 157 D N 0.941 121.387 120.400 0.076 0.000 2.363 157 D HA -0.017 4.622 4.640 -0.001 0.000 0.226 157 D C 1.149 177.485 176.300 0.061 0.000 1.020 157 D CA 0.190 54.228 54.000 0.063 0.000 0.892 157 D CB -0.695 40.137 40.800 0.052 0.000 0.900 157 D HN 0.688 nan 8.370 nan 0.000 0.531 158 L N -1.037 120.235 121.223 0.082 0.000 4.140 158 L HA -0.178 4.162 4.340 -0.001 0.000 0.406 158 L C -0.456 176.438 176.870 0.040 0.000 1.175 158 L CA 0.633 55.525 54.840 0.086 0.000 0.939 158 L CB -1.469 40.636 42.059 0.077 0.000 2.105 158 L HN 0.121 nan 8.230 nan 0.000 0.803 159 E N 0.150 120.355 120.200 0.009 0.000 2.235 159 E HA 0.569 4.918 4.350 -0.001 0.000 0.265 159 E C -0.138 176.418 176.600 -0.073 0.000 0.940 159 E CA -1.059 55.328 56.400 -0.023 0.000 0.819 159 E CB 2.108 31.794 29.700 -0.025 0.000 1.206 159 E HN -0.071 nan 8.360 nan 0.000 0.409 160 I N 1.526 122.046 120.570 -0.082 0.000 2.471 160 I HA 0.054 4.224 4.170 -0.001 0.000 0.286 160 I C 1.087 177.074 176.117 -0.215 0.000 1.079 160 I CA 0.414 61.637 61.300 -0.129 0.000 1.398 160 I CB 0.929 38.878 38.000 -0.085 0.000 1.403 160 I HN 0.649 nan 8.210 nan 0.000 0.530 161 A N 4.190 126.778 122.820 -0.387 0.000 2.197 161 A HA 0.716 5.035 4.320 -0.001 0.000 0.210 161 A C 0.930 178.258 177.584 -0.426 0.000 1.180 161 A CA 0.798 52.476 52.037 -0.599 0.000 0.846 161 A CB -0.094 17.967 19.000 -1.564 0.000 0.884 161 A HN 0.854 nan 8.150 nan 0.000 0.487 162 G N -0.367 108.261 108.800 -0.286 0.000 2.360 162 G HA2 0.432 4.392 3.960 -0.001 0.000 0.276 162 G HA3 0.432 4.392 3.960 -0.001 0.000 0.276 162 G C -1.568 173.281 174.900 -0.086 0.000 1.256 162 G CA -0.169 44.844 45.100 -0.146 0.000 0.890 162 G HN 0.686 nan 8.290 nan 0.000 0.486 163 K N -0.985 119.395 120.400 -0.033 0.000 2.502 163 K HA 0.729 5.048 4.320 -0.001 0.000 0.257 163 K C -1.126 175.490 176.600 0.027 0.000 0.938 163 K CA -0.922 55.362 56.287 -0.004 0.000 0.819 163 K CB 2.560 35.059 32.500 -0.001 0.000 1.333 163 K HN 0.446 nan 8.250 nan 0.000 0.434 164 V N 2.747 122.687 119.914 0.042 0.000 2.470 164 V HA 0.033 4.153 4.120 -0.001 0.000 0.276 164 V C 1.032 177.166 176.094 0.066 0.000 1.040 164 V CA -0.244 62.096 62.300 0.066 0.000 1.008 164 V CB 0.915 32.783 31.823 0.074 0.000 0.990 164 V HN 0.757 nan 8.190 nan 0.000 0.477 165 V N -0.110 119.853 119.914 0.082 0.000 3.605 165 V HA 0.519 4.639 4.120 -0.001 0.000 0.284 165 V C 0.189 176.341 176.094 0.097 0.000 1.386 165 V CA 0.415 62.761 62.300 0.078 0.000 1.053 165 V CB 0.471 32.336 31.823 0.070 0.000 0.857 165 V HN 0.799 nan 8.190 nan 0.000 0.436 166 D N -1.069 119.412 120.400 0.135 0.000 2.764 166 D HA 0.485 5.125 4.640 -0.001 0.000 0.293 166 D C -1.689 174.742 176.300 0.219 0.000 1.287 166 D CA -0.382 53.708 54.000 0.150 0.000 0.768 166 D CB 1.880 42.766 40.800 0.143 0.000 1.288 166 D HN 0.133 nan 8.370 nan 0.000 0.426 167 I N 1.057 121.743 120.570 0.194 0.000 2.465 167 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 167 I C -0.797 175.474 176.117 0.257 0.000 1.014 167 I CA -0.757 60.684 61.300 0.235 0.000 1.093 167 I CB 1.649 39.730 38.000 0.134 0.000 1.267 167 I HN 0.208 nan 8.210 nan 0.000 0.431 168 W N 6.823 128.165 121.300 0.070 0.000 2.316 168 W HA 0.499 5.159 4.660 -0.001 0.000 0.308 168 W C -0.056 176.479 176.519 0.027 0.000 1.106 168 W CA -0.670 56.712 57.345 0.063 0.000 1.262 168 W CB 1.245 30.798 29.460 0.155 0.000 1.233 168 W HN 0.156 nan 8.180 nan 0.000 0.447 169 V N 0.623 120.557 119.914 0.033 0.000 2.713 169 V HA 0.479 4.598 4.120 -0.001 0.000 0.307 169 V C -0.239 175.794 176.094 -0.102 0.000 1.052 169 V CA -0.959 61.298 62.300 -0.071 0.000 0.967 169 V CB 2.014 33.677 31.823 -0.267 0.000 1.019 169 V HN 0.454 nan 8.190 nan 0.000 0.459 170 D N 2.022 122.380 120.400 -0.071 0.000 2.380 170 D HA 0.345 4.985 4.640 -0.001 0.000 0.230 170 D C 1.003 177.243 176.300 -0.099 0.000 1.154 170 D CA -0.103 53.870 54.000 -0.044 0.000 0.859 170 D CB 1.332 42.131 40.800 -0.002 0.000 1.045 170 D HN 0.612 nan 8.370 nan 0.000 0.495 171 I N 4.865 125.345 120.570 -0.151 0.000 2.163 171 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 171 I C -0.686 175.507 176.117 0.127 0.000 1.081 171 I CA 0.686 61.914 61.300 -0.120 0.000 1.353 171 I CB -0.998 36.932 38.000 -0.116 0.000 1.054 171 I HN 0.372 nan 8.210 nan 0.000 0.407 172 P HA -0.153 nan 4.420 nan 0.000 0.217 172 P C 0.856 178.206 177.300 0.084 0.000 1.150 172 P CA 1.422 64.571 63.100 0.083 0.000 0.832 172 P CB -0.006 31.710 31.700 0.027 0.000 0.787 173 E N -0.765 119.474 120.200 0.066 0.000 2.476 173 E HA 0.056 4.405 4.350 -0.001 0.000 0.196 173 E C -0.236 176.414 176.600 0.085 0.000 1.029 173 E CA -0.112 56.323 56.400 0.058 0.000 0.896 173 E CB -0.186 29.531 29.700 0.028 0.000 1.012 173 E HN 0.278 nan 8.360 nan 0.000 0.475 174 Q N 0.514 120.407 119.800 0.154 0.000 2.426 174 Q HA -0.220 4.120 4.340 -0.001 0.000 0.359 174 Q C -0.229 175.852 176.000 0.135 0.000 1.381 174 Q CA 0.831 56.782 55.803 0.246 0.000 1.060 174 Q CB -1.766 27.109 28.738 0.227 0.000 1.253 174 Q HN 0.441 nan 8.270 nan 0.000 0.363 175 M N -2.666 116.981 119.600 0.077 0.000 2.531 175 M HA 0.787 5.266 4.480 -0.001 0.000 0.286 175 M C -1.146 175.165 176.300 0.019 0.000 1.232 175 M CA -0.770 54.553 55.300 0.038 0.000 0.877 175 M CB 1.955 34.563 32.600 0.013 0.000 1.726 175 M HN 0.057 nan 8.290 nan 0.000 0.463 176 A N 2.162 124.992 122.820 0.016 0.000 2.409 176 A HA 0.529 4.848 4.320 -0.001 0.000 0.267 176 A C 0.320 177.887 177.584 -0.028 0.000 1.127 176 A CA -0.525 51.525 52.037 0.021 0.000 0.795 176 A CB 0.215 19.235 19.000 0.032 0.000 1.061 176 A HN 1.025 nan 8.150 nan 0.000 0.502 177 R N 0.905 121.389 120.500 -0.026 0.000 2.257 177 R HA 0.286 4.626 4.340 -0.001 0.000 0.195 177 R C -0.953 175.048 176.300 -0.499 0.000 0.921 177 R CA 0.634 56.585 56.100 -0.248 0.000 1.069 177 R CB 0.455 30.625 30.300 -0.216 0.000 1.115 177 R HN 0.680 nan 8.270 nan 0.000 0.571 178 F N -0.017 119.974 119.950 0.068 0.000 2.626 178 F HA 0.453 4.979 4.527 -0.001 0.000 0.311 178 F C -0.654 175.180 175.800 0.055 0.000 1.088 178 F CA -0.859 57.140 58.000 -0.001 0.000 0.949 178 F CB 1.586 40.493 39.000 -0.154 0.000 1.322 178 F HN -0.299 nan 8.300 nan 0.000 0.461 179 L N 1.503 122.863 121.223 0.230 0.000 2.322 179 L HA 0.461 4.800 4.340 -0.001 0.000 0.281 179 L C -0.469 176.474 176.870 0.122 0.000 1.014 179 L CA -0.661 54.288 54.840 0.181 0.000 0.815 179 L CB 1.982 44.122 42.059 0.135 0.000 1.247 179 L HN 0.638 nan 8.230 nan 0.000 0.421 180 E N 2.835 123.133 120.200 0.163 0.000 2.130 180 E HA 0.385 4.734 4.350 -0.001 0.000 0.284 180 E C -1.440 175.219 176.600 0.098 0.000 1.018 180 E CA -0.556 55.902 56.400 0.098 0.000 0.817 180 E CB 1.363 31.229 29.700 0.276 0.000 1.078 180 E HN 0.292 nan 8.360 nan 0.000 0.396 181 V N 4.892 124.847 119.914 0.068 0.000 2.398 181 V HA 0.203 4.322 4.120 -0.001 0.000 0.286 181 V C -0.020 176.109 176.094 0.057 0.000 1.026 181 V CA -0.717 61.631 62.300 0.080 0.000 0.868 181 V CB 1.481 33.386 31.823 0.137 0.000 0.982 181 V HN 0.743 nan 8.190 nan 0.000 0.443 182 E N 4.594 124.818 120.200 0.041 0.000 2.229 182 E HA 0.451 4.800 4.350 -0.001 0.000 0.283 182 E C -0.674 175.930 176.600 0.006 0.000 1.030 182 E CA -0.443 55.972 56.400 0.024 0.000 0.836 182 E CB 0.897 30.610 29.700 0.021 0.000 1.068 182 E HN 0.569 nan 8.360 nan 0.000 0.401 183 L N 3.691 124.918 121.223 0.007 0.000 2.543 183 L HA 0.194 4.533 4.340 -0.001 0.000 0.231 183 L C 1.506 178.366 176.870 -0.018 0.000 1.194 183 L CA -0.598 54.237 54.840 -0.008 0.000 0.823 183 L CB 0.114 42.181 42.059 0.013 0.000 1.374 183 L HN 0.521 nan 8.230 nan 0.000 0.507 184 K N 0.745 121.130 120.400 -0.025 0.000 2.148 184 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 184 K C 1.351 177.944 176.600 -0.012 0.000 1.050 184 K CA 1.252 57.526 56.287 -0.022 0.000 0.942 184 K CB -0.223 32.262 32.500 -0.025 0.000 0.724 184 K HN 0.692 nan 8.250 nan 0.000 0.446 185 D N -1.561 118.834 120.400 -0.008 0.000 2.352 185 D HA 0.020 4.660 4.640 -0.001 0.000 0.232 185 D C 1.062 177.359 176.300 -0.005 0.000 1.055 185 D CA 0.907 54.903 54.000 -0.006 0.000 0.891 185 D CB -0.074 40.723 40.800 -0.005 0.000 0.897 185 D HN 0.310 nan 8.370 nan 0.000 0.529 186 G N 0.071 108.868 108.800 -0.004 0.000 2.241 186 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.244 186 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.244 186 G C 0.523 175.423 174.900 0.001 0.000 0.998 186 G CA 0.566 45.666 45.100 -0.001 0.000 0.621 186 G HN 0.838 nan 8.290 nan 0.000 0.519 187 S N -0.100 115.599 115.700 -0.002 0.000 2.686 187 S HA 0.803 5.272 4.470 -0.001 0.000 0.270 187 S C 0.252 174.852 174.600 -0.000 0.000 1.194 187 S CA 0.844 59.041 58.200 -0.005 0.000 0.990 187 S CB 1.849 65.040 63.200 -0.016 0.000 1.029 187 S HN 1.776 nan 8.310 nan 0.000 0.560 188 T N -1.768 112.781 114.554 -0.008 0.000 2.901 188 T HA 0.807 5.157 4.350 -0.001 0.000 0.293 188 T C -0.991 173.679 174.700 -0.051 0.000 1.084 188 T CA -1.104 60.992 62.100 -0.007 0.000 1.008 188 T CB 1.460 70.338 68.868 0.017 0.000 1.170 188 T HN 0.658 nan 8.240 nan 0.000 0.509 189 R N 0.239 120.705 120.500 -0.056 0.000 2.836 189 R HA 0.590 4.930 4.340 -0.001 0.000 0.269 189 R C -1.161 175.029 176.300 -0.184 0.000 1.010 189 R CA -0.945 55.076 56.100 -0.131 0.000 0.930 189 R CB 1.714 31.966 30.300 -0.080 0.000 1.218 189 R HN 0.705 nan 8.270 nan 0.000 0.473 190 L N 2.251 123.284 121.223 -0.317 0.000 2.307 190 L HA 0.481 4.821 4.340 -0.001 0.000 0.284 190 L C -0.506 176.277 176.870 -0.145 0.000 1.023 190 L CA -0.901 53.705 54.840 -0.390 0.000 0.810 190 L CB 1.158 42.674 42.059 -0.904 0.000 1.231 190 L HN 0.120 nan 8.230 nan 0.000 0.423 191 L N 4.700 125.950 121.223 0.046 0.000 2.325 191 L HA 0.469 4.809 4.340 -0.001 0.000 0.281 191 L C -2.270 174.748 176.870 0.247 0.000 1.004 191 L CA -1.784 53.126 54.840 0.116 0.000 0.823 191 L CB 1.796 43.905 42.059 0.082 0.000 1.236 191 L HN 0.226 nan 8.230 nan 0.000 0.415 192 P HA 0.075 nan 4.420 nan 0.000 0.264 192 P C 0.985 178.239 177.300 -0.078 0.000 1.193 192 P CA -0.169 62.902 63.100 -0.049 0.000 0.763 192 P CB 0.602 32.281 31.700 -0.035 0.000 0.810 193 M N 2.457 121.959 119.600 -0.163 0.000 2.149 193 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 193 M C 1.735 178.004 176.300 -0.053 0.000 1.064 193 M CA 1.947 57.202 55.300 -0.075 0.000 1.102 193 M CB -1.156 31.393 32.600 -0.086 0.000 1.369 193 M HN 0.448 nan 8.290 nan 0.000 0.408 194 Q N -1.284 118.468 119.800 -0.080 0.000 2.515 194 Q HA -0.053 4.286 4.340 -0.001 0.000 0.212 194 Q C 0.933 176.919 176.000 -0.024 0.000 0.970 194 Q CA 0.753 56.528 55.803 -0.047 0.000 0.941 194 Q CB -0.352 28.351 28.738 -0.058 0.000 0.998 194 Q HN 0.414 nan 8.270 nan 0.000 0.518 195 M N 0.984 120.574 119.600 -0.017 0.000 2.405 195 M HA 0.233 4.712 4.480 -0.001 0.000 0.292 195 M C 0.141 176.454 176.300 0.022 0.000 1.111 195 M CA -0.325 54.975 55.300 0.000 0.000 0.979 195 M CB 0.831 33.427 32.600 -0.006 0.000 1.426 195 M HN 0.079 nan 8.290 nan 0.000 0.509 196 V N -1.109 118.824 119.914 0.031 0.000 3.074 196 V HA 0.852 4.972 4.120 -0.001 0.000 0.314 196 V C -0.920 175.214 176.094 0.067 0.000 1.117 196 V CA -0.996 61.339 62.300 0.058 0.000 1.014 196 V CB 2.828 34.691 31.823 0.066 0.000 1.057 196 V HN 0.177 nan 8.190 nan 0.000 0.438 197 K N 2.252 122.710 120.400 0.097 0.000 2.559 197 K HA 0.620 4.939 4.320 -0.001 0.000 0.249 197 K C -1.298 175.357 176.600 0.090 0.000 0.958 197 K CA -0.462 55.880 56.287 0.091 0.000 0.901 197 K CB 1.256 33.823 32.500 0.113 0.000 1.124 197 K HN 0.759 nan 8.250 nan 0.000 0.437 198 V N 5.677 125.630 119.914 0.065 0.000 2.439 198 V HA 0.183 4.302 4.120 -0.001 0.000 0.271 198 V C 0.267 176.391 176.094 0.050 0.000 1.040 198 V CA -0.063 62.272 62.300 0.059 0.000 1.002 198 V CB 0.631 32.484 31.823 0.049 0.000 1.000 198 V HN 0.750 nan 8.190 nan 0.000 0.477 199 Q N 2.547 122.378 119.800 0.053 0.000 2.576 199 Q HA 0.363 4.702 4.340 -0.001 0.000 0.249 199 Q C 1.305 177.325 176.000 0.033 0.000 1.041 199 Q CA -0.153 55.673 55.803 0.038 0.000 0.928 199 Q CB 1.307 30.068 28.738 0.038 0.000 1.302 199 Q HN 0.761 nan 8.270 nan 0.000 0.504 200 S N -0.013 115.702 115.700 0.025 0.000 2.428 200 S HA -0.107 4.362 4.470 -0.001 0.000 0.230 200 S C 0.918 175.532 174.600 0.024 0.000 1.014 200 S CA 1.417 59.631 58.200 0.022 0.000 0.957 200 S CB -0.179 63.031 63.200 0.017 0.000 0.784 200 S HN 0.757 nan 8.310 nan 0.000 0.499 201 N N 1.253 119.968 118.700 0.025 0.000 2.194 201 N HA 0.185 4.924 4.740 -0.001 0.000 0.231 201 N C -0.049 175.480 175.510 0.031 0.000 1.247 201 N CA -0.435 52.630 53.050 0.025 0.000 0.884 201 N CB 0.367 38.866 38.487 0.019 0.000 1.146 201 N HN 0.780 nan 8.380 nan 0.000 0.516 202 R N -2.129 118.395 120.500 0.041 0.000 2.829 202 R HA 0.444 4.783 4.340 -0.001 0.000 0.284 202 R C -2.267 174.075 176.300 0.069 0.000 1.006 202 R CA -0.848 55.283 56.100 0.051 0.000 0.844 202 R CB 0.384 30.720 30.300 0.060 0.000 1.309 202 R HN -0.198 nan 8.270 nan 0.000 0.494 203 V N 1.469 121.429 119.914 0.077 0.000 2.407 203 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 203 V C -0.974 175.193 176.094 0.121 0.000 1.018 203 V CA -0.631 61.726 62.300 0.094 0.000 0.842 203 V CB 1.092 32.964 31.823 0.081 0.000 0.996 203 V HN 0.725 nan 8.190 nan 0.000 0.426 204 H N 3.838 122.943 119.070 0.057 0.000 2.473 204 H HA 0.698 5.254 4.556 -0.001 0.000 0.327 204 H C -0.881 174.502 175.328 0.092 0.000 1.105 204 H CA -0.343 55.745 56.048 0.067 0.000 1.280 204 H CB 1.757 31.547 29.762 0.046 0.000 1.450 204 H HN 0.388 nan 8.280 nan 0.000 0.492 205 V N 6.701 126.386 119.914 -0.381 0.000 2.357 205 V HA 0.066 4.185 4.120 -0.001 0.000 0.281 205 V C 1.058 177.016 176.094 -0.226 0.000 1.015 205 V CA -0.695 61.529 62.300 -0.127 0.000 0.827 205 V CB 1.031 32.913 31.823 0.098 0.000 1.018 205 V HN 0.951 nan 8.190 nan 0.000 0.432 206 N N 4.045 122.728 118.700 -0.030 0.000 2.270 206 N HA -0.120 4.619 4.740 -0.001 0.000 0.181 206 N C 1.714 177.241 175.510 0.029 0.000 1.016 206 N CA 1.409 54.505 53.050 0.077 0.000 0.870 206 N CB 0.402 38.987 38.487 0.163 0.000 0.979 206 N HN 0.733 nan 8.380 nan 0.000 0.431 207 A N 0.286 123.104 122.820 -0.003 0.000 2.119 207 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 207 A C 0.406 177.962 177.584 -0.045 0.000 1.153 207 A CA 0.558 52.577 52.037 -0.029 0.000 0.692 207 A CB 0.102 19.075 19.000 -0.045 0.000 0.799 207 A HN 0.245 nan 8.150 nan 0.000 0.458 208 L N -0.389 120.817 121.223 -0.029 0.000 2.401 208 L HA 0.409 4.748 4.340 -0.001 0.000 0.266 208 L C 0.222 177.185 176.870 0.155 0.000 0.991 208 L CA -0.255 54.583 54.840 -0.004 0.000 0.818 208 L CB 2.100 44.028 42.059 -0.218 0.000 1.321 208 L HN 0.174 nan 8.230 nan 0.000 0.413 209 S N -0.236 115.559 115.700 0.158 0.000 2.616 209 S HA 0.324 4.793 4.470 -0.001 0.000 0.277 209 S C 1.272 176.044 174.600 0.287 0.000 1.234 209 S CA 0.020 58.324 58.200 0.172 0.000 1.028 209 S CB 1.258 64.522 63.200 0.105 0.000 0.988 209 S HN 0.732 nan 8.310 nan 0.000 0.522 210 S N 1.069 116.868 115.700 0.164 0.000 2.380 210 S HA -0.287 4.182 4.470 -0.001 0.000 0.229 210 S C 1.371 176.067 174.600 0.159 0.000 1.043 210 S CA 1.654 59.888 58.200 0.056 0.000 1.038 210 S CB -1.144 62.014 63.200 -0.070 0.000 0.872 210 S HN 0.921 nan 8.310 nan 0.000 0.456 211 D N 1.371 121.852 120.400 0.135 0.000 2.378 211 D HA -0.059 4.581 4.640 -0.001 0.000 0.222 211 D C 1.683 178.088 176.300 0.175 0.000 0.980 211 D CA 0.575 54.649 54.000 0.123 0.000 0.907 211 D CB -0.291 40.558 40.800 0.082 0.000 0.899 211 D HN 0.502 nan 8.370 nan 0.000 0.527 212 L N -1.101 120.275 121.223 0.255 0.000 2.554 212 L HA 0.134 4.473 4.340 -0.001 0.000 0.225 212 L C 1.723 178.762 176.870 0.281 0.000 1.104 212 L CA -0.249 54.739 54.840 0.248 0.000 0.866 212 L CB -0.160 42.002 42.059 0.172 0.000 1.047 212 L HN -0.182 nan 8.230 nan 0.000 0.468 213 F N 1.056 121.055 119.950 0.081 0.000 2.102 213 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 213 F C 2.678 178.467 175.800 -0.018 0.000 1.105 213 F CA 1.374 59.398 58.000 0.040 0.000 1.239 213 F CB -0.794 38.212 39.000 0.010 0.000 0.991 213 F HN 0.046 nan 8.300 nan 0.000 0.474 214 A N 0.178 123.106 122.820 0.180 0.000 1.948 214 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 214 A C 2.504 180.070 177.584 -0.030 0.000 1.177 214 A CA 1.896 53.968 52.037 0.058 0.000 0.636 214 A CB -1.639 17.392 19.000 0.052 0.000 0.815 214 A HN 0.420 nan 8.150 nan 0.000 0.449 215 G N -0.804 107.986 108.800 -0.017 0.000 2.679 215 G HA2 0.174 4.133 3.960 -0.001 0.000 0.212 215 G HA3 0.174 4.133 3.960 -0.001 0.000 0.212 215 G C 0.632 175.166 174.900 -0.610 0.000 1.137 215 G CA -0.034 44.989 45.100 -0.129 0.000 0.787 215 G HN 0.498 nan 8.290 nan 0.000 0.534 216 I N 1.884 122.065 120.570 -0.648 0.000 2.741 216 I HA 0.061 4.230 4.170 -0.001 0.000 0.288 216 I C -1.853 173.906 176.117 -0.597 0.000 1.192 216 I CA -1.534 59.228 61.300 -0.896 0.000 1.426 216 I CB 0.876 38.610 38.000 -0.443 0.000 1.367 216 I HN -0.062 nan 8.210 nan 0.000 0.563 217 P HA -0.019 nan 4.420 nan 0.000 0.265 217 P C -0.274 176.833 177.300 -0.322 0.000 1.187 217 P CA 0.064 62.929 63.100 -0.391 0.000 0.766 217 P CB 0.411 31.886 31.700 -0.374 0.000 0.820 218 T N 0.162 114.560 114.554 -0.261 0.000 2.923 218 T HA 0.711 5.060 4.350 -0.001 0.000 0.281 218 T C 0.273 174.837 174.700 -0.226 0.000 0.995 218 T CA -0.910 61.054 62.100 -0.227 0.000 0.985 218 T CB 0.612 69.381 68.868 -0.166 0.000 1.114 218 T HN 0.328 nan 8.240 nan 0.000 0.548 219 I N -1.072 119.373 120.570 -0.208 0.000 2.493 219 I HA 0.511 4.680 4.170 -0.001 0.000 0.298 219 I C 0.999 177.048 176.117 -0.113 0.000 0.998 219 I CA -1.289 59.900 61.300 -0.184 0.000 1.137 219 I CB 1.850 39.714 38.000 -0.227 0.000 1.310 219 I HN 0.593 nan 8.210 nan 0.000 0.445 220 K N 2.297 122.642 120.400 -0.091 0.000 1.991 220 K HA -0.100 4.220 4.320 -0.001 0.000 0.212 220 K C 1.023 177.604 176.600 -0.031 0.000 1.049 220 K CA 1.606 57.859 56.287 -0.058 0.000 0.932 220 K CB -0.142 32.329 32.500 -0.048 0.000 0.717 220 K HN 0.734 nan 8.250 nan 0.000 0.441 221 S N -0.125 115.568 115.700 -0.011 0.000 2.565 221 S HA 0.243 4.712 4.470 -0.001 0.000 0.290 221 S C -2.313 172.325 174.600 0.064 0.000 1.150 221 S CA -1.840 56.372 58.200 0.020 0.000 1.058 221 S CB 1.418 64.633 63.200 0.026 0.000 1.032 221 S HN -0.139 nan 8.310 nan 0.000 0.510 222 P HA 0.125 nan 4.420 nan 0.000 0.241 222 P C 0.740 178.160 177.300 0.200 0.000 1.191 222 P CA 0.493 63.677 63.100 0.139 0.000 0.771 222 P CB 0.068 31.813 31.700 0.075 0.000 0.929 223 T N -4.118 110.507 114.554 0.119 0.000 3.040 223 T HA 0.219 4.568 4.350 -0.001 0.000 0.266 223 T C 0.262 174.970 174.700 0.013 0.000 1.005 223 T CA -0.318 61.772 62.100 -0.017 0.000 0.906 223 T CB -0.203 68.626 68.868 -0.064 0.000 1.082 223 T HN 0.239 nan 8.240 nan 0.000 0.531 224 E N -0.454 119.883 120.200 0.228 0.000 2.412 224 E HA 0.687 5.036 4.350 -0.001 0.000 0.279 224 E C -1.997 174.756 176.600 0.255 0.000 0.984 224 E CA -1.258 55.293 56.400 0.251 0.000 0.788 224 E CB 2.165 31.923 29.700 0.096 0.000 1.277 224 E HN 0.012 nan 8.360 nan 0.000 0.455 225 V N 1.339 121.367 119.914 0.189 0.000 2.709 225 V HA 0.581 4.701 4.120 -0.001 0.000 0.308 225 V C -0.515 175.574 176.094 -0.009 0.000 1.062 225 V CA 0.164 62.450 62.300 -0.022 0.000 0.901 225 V CB 2.015 33.698 31.823 -0.233 0.000 1.003 225 V HN 0.971 nan 8.190 nan 0.000 0.425 226 T N 3.907 118.430 114.554 -0.051 0.000 2.881 226 T HA 0.434 4.783 4.350 -0.001 0.000 0.278 226 T C 1.247 175.931 174.700 -0.028 0.000 0.982 226 T CA -0.510 61.574 62.100 -0.028 0.000 0.989 226 T CB 1.232 70.076 68.868 -0.039 0.000 1.058 226 T HN 0.549 nan 8.240 nan 0.000 0.529 227 L N 0.582 121.804 121.223 -0.002 0.000 2.131 227 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 227 L C 2.642 179.511 176.870 -0.002 0.000 1.092 227 L CA 0.892 55.740 54.840 0.014 0.000 0.759 227 L CB -0.603 41.471 42.059 0.024 0.000 0.903 227 L HN 0.662 nan 8.230 nan 0.000 0.435 228 L N -0.052 121.155 121.223 -0.028 0.000 2.027 228 L HA -0.224 4.116 4.340 -0.001 0.000 0.206 228 L C 2.542 179.323 176.870 -0.148 0.000 1.074 228 L CA 1.635 56.438 54.840 -0.062 0.000 0.745 228 L CB -0.149 41.862 42.059 -0.080 0.000 0.898 228 L HN 0.347 nan 8.230 nan 0.000 0.433 229 E N -0.353 119.750 120.200 -0.162 0.000 2.077 229 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 229 E C 1.955 178.435 176.600 -0.201 0.000 0.989 229 E CA 1.228 57.493 56.400 -0.224 0.000 0.800 229 E CB -0.071 29.493 29.700 -0.227 0.000 0.746 229 E HN 0.567 nan 8.360 nan 0.000 0.452 230 E N 0.846 120.972 120.200 -0.124 0.000 2.058 230 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 230 E C 1.716 178.332 176.600 0.026 0.000 0.997 230 E CA 1.314 57.699 56.400 -0.025 0.000 0.801 230 E CB -0.060 29.707 29.700 0.111 0.000 0.746 230 E HN 0.162 nan 8.360 nan 0.000 0.450 231 D N 0.286 120.699 120.400 0.023 0.000 2.117 231 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 231 D C 1.728 178.071 176.300 0.072 0.000 0.987 231 D CA 1.096 55.146 54.000 0.084 0.000 0.829 231 D CB 0.126 41.009 40.800 0.138 0.000 0.961 231 D HN 0.012 nan 8.370 nan 0.000 0.460 232 K N -0.247 120.081 120.400 -0.120 0.000 2.057 232 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 232 K C 2.190 178.736 176.600 -0.090 0.000 1.050 232 K CA 0.679 56.804 56.287 -0.269 0.000 0.935 232 K CB 0.003 32.148 32.500 -0.592 0.000 0.715 232 K HN 0.214 nan 8.250 nan 0.000 0.439 233 I N 0.722 121.225 120.570 -0.112 0.000 2.142 233 I HA -0.348 3.821 4.170 -0.001 0.000 0.240 233 I C 2.420 178.576 176.117 0.065 0.000 1.078 233 I CA 1.046 62.300 61.300 -0.076 0.000 1.343 233 I CB -0.356 37.547 38.000 -0.162 0.000 1.046 233 I HN 0.240 nan 8.210 nan 0.000 0.405 234 C N 0.850 120.210 119.300 0.099 0.000 2.425 234 C HA -0.077 4.382 4.460 -0.001 0.000 0.277 234 C C 2.940 178.000 174.990 0.116 0.000 1.280 234 C CA 0.946 60.034 59.018 0.117 0.000 1.744 234 C CB -1.764 26.045 27.740 0.114 0.000 1.989 234 C HN 0.686 nan 8.230 nan 0.000 0.491 235 G N -1.244 107.647 108.800 0.152 0.000 2.402 235 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.216 235 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.216 235 G C 1.394 176.401 174.900 0.179 0.000 1.162 235 G CA 0.904 46.109 45.100 0.175 0.000 0.777 235 G HN 0.579 nan 8.290 nan 0.000 0.539 236 Y N 1.279 121.622 120.300 0.071 0.000 2.145 236 Y HA -0.137 4.413 4.550 -0.001 0.000 0.286 236 Y C 2.821 178.724 175.900 0.005 0.000 1.145 236 Y CA 1.725 59.851 58.100 0.043 0.000 1.148 236 Y CB -0.276 38.178 38.460 -0.011 0.000 0.981 236 Y HN 0.035 nan 8.280 nan 0.000 0.507 237 V N 0.476 120.494 119.914 0.174 0.000 2.343 237 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 237 V C 2.668 178.737 176.094 -0.042 0.000 1.051 237 V CA 1.816 64.137 62.300 0.036 0.000 1.036 237 V CB -1.631 30.213 31.823 0.035 0.000 0.654 237 V HN 0.566 nan 8.190 nan 0.000 0.451 238 A N 0.707 123.521 122.820 -0.009 0.000 1.902 238 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 238 A C 2.421 179.968 177.584 -0.061 0.000 1.181 238 A CA 1.745 53.765 52.037 -0.028 0.000 0.623 238 A CB -1.253 17.745 19.000 -0.004 0.000 0.818 238 A HN 0.541 nan 8.150 nan 0.000 0.443 239 G N -0.535 108.235 108.800 -0.050 0.000 2.499 239 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.221 239 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.221 239 G C 1.379 176.226 174.900 -0.087 0.000 1.109 239 G CA 1.203 46.280 45.100 -0.038 0.000 0.749 239 G HN 0.723 nan 8.290 nan 0.000 0.568 240 G N 0.737 109.460 108.800 -0.128 0.000 2.443 240 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.219 240 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.219 240 G C 1.715 176.559 174.900 -0.094 0.000 1.131 240 G CA 0.493 45.527 45.100 -0.111 0.000 0.775 240 G HN 0.453 nan 8.290 nan 0.000 0.547 241 L N -0.483 120.676 121.223 -0.107 0.000 2.079 241 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 241 L C 2.819 179.606 176.870 -0.139 0.000 1.081 241 L CA 1.501 56.283 54.840 -0.097 0.000 0.752 241 L CB -0.270 41.736 42.059 -0.088 0.000 0.896 241 L HN 0.327 nan 8.230 nan 0.000 0.433 242 M N -1.531 117.916 119.600 -0.255 0.000 2.384 242 M HA -0.117 4.362 4.480 -0.001 0.000 0.258 242 M C 2.149 178.265 176.300 -0.306 0.000 1.130 242 M CA 1.377 56.457 55.300 -0.367 0.000 1.187 242 M CB 0.004 32.205 32.600 -0.665 0.000 1.307 242 M HN 0.017 nan 8.290 nan 0.000 0.468 243 Y N 0.203 120.469 120.300 -0.057 0.000 2.574 243 Y HA 0.122 4.672 4.550 -0.001 0.000 0.294 243 Y C 2.055 177.924 175.900 -0.051 0.000 1.142 243 Y CA 0.837 58.903 58.100 -0.057 0.000 1.314 243 Y CB -0.867 37.545 38.460 -0.081 0.000 0.991 243 Y HN 0.374 nan 8.280 nan 0.000 0.555 244 A N -0.899 121.953 122.820 0.053 0.000 2.470 244 A HA 0.571 4.890 4.320 -0.001 0.000 0.251 244 A C 2.145 179.744 177.584 0.025 0.000 1.245 244 A CA 0.480 52.539 52.037 0.037 0.000 0.932 244 A CB -0.560 18.449 19.000 0.015 0.000 1.037 244 A HN 0.235 nan 8.150 nan 0.000 0.522 245 A N 1.650 124.475 122.820 0.009 0.000 1.948 245 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 245 A C 0.140 177.735 177.584 0.019 0.000 1.177 245 A CA 2.165 54.204 52.037 0.004 0.000 0.636 245 A CB -1.507 17.484 19.000 -0.015 0.000 0.815 245 A HN 0.437 nan 8.150 nan 0.000 0.449 246 P HA -0.125 nan 4.420 nan 0.000 0.217 246 P C 0.863 178.181 177.300 0.030 0.000 1.150 246 P CA 1.398 64.515 63.100 0.029 0.000 0.832 246 P CB -0.032 31.688 31.700 0.034 0.000 0.787 247 K N -1.090 119.332 120.400 0.036 0.000 2.444 247 K HA 0.056 4.375 4.320 -0.001 0.000 0.193 247 K C 0.920 177.547 176.600 0.044 0.000 1.024 247 K CA -0.133 56.178 56.287 0.040 0.000 1.077 247 K CB 0.081 32.609 32.500 0.047 0.000 0.833 247 K HN 0.017 nan 8.250 nan 0.000 0.517 248 R N 2.487 123.011 120.500 0.041 0.000 2.210 248 R HA 0.078 4.418 4.340 -0.001 0.000 0.338 248 R C -0.770 175.557 176.300 0.045 0.000 1.062 248 R CA -0.211 55.919 56.100 0.049 0.000 0.902 248 R CB 0.386 30.711 30.300 0.042 0.000 1.050 248 R HN -0.107 nan 8.270 nan 0.000 0.461 249 K N 2.505 122.937 120.400 0.054 0.000 2.326 249 K HA 0.053 4.372 4.320 -0.001 0.000 0.275 249 K C 0.344 176.966 176.600 0.037 0.000 1.018 249 K CA -0.103 56.209 56.287 0.043 0.000 0.962 249 K CB 0.959 33.486 32.500 0.045 0.000 0.953 249 K HN 0.801 nan 8.250 nan 0.000 0.475 250 S N 0.751 116.465 115.700 0.024 0.000 2.553 250 S HA -0.071 4.398 4.470 -0.001 0.000 0.271 250 S C 1.433 176.039 174.600 0.010 0.000 1.362 250 S CA -0.619 57.590 58.200 0.015 0.000 1.010 250 S CB 0.494 63.700 63.200 0.010 0.000 0.865 250 S HN 0.349 nan 8.310 nan 0.000 0.543 251 V N 1.641 121.556 119.914 0.002 0.000 2.515 251 V HA -0.099 4.020 4.120 -0.001 0.000 0.250 251 V C 2.423 178.510 176.094 -0.012 0.000 1.058 251 V CA 1.614 63.908 62.300 -0.010 0.000 1.064 251 V CB -0.785 31.032 31.823 -0.011 0.000 0.675 251 V HN 0.794 nan 8.190 nan 0.000 0.461 252 V N -0.067 119.843 119.914 -0.006 0.000 2.871 252 V HA -0.038 4.082 4.120 -0.001 0.000 0.256 252 V C 2.428 178.520 176.094 -0.003 0.000 1.082 252 V CA 1.635 63.932 62.300 -0.005 0.000 1.105 252 V CB 0.084 31.906 31.823 -0.002 0.000 0.713 252 V HN 0.493 nan 8.190 nan 0.000 0.473 253 A N -0.084 122.737 122.820 0.002 0.000 1.898 253 A HA 0.118 4.438 4.320 -0.001 0.000 0.214 253 A C 2.327 179.914 177.584 0.005 0.000 1.183 253 A CA 1.540 53.581 52.037 0.007 0.000 0.622 253 A CB -0.771 18.238 19.000 0.014 0.000 0.824 253 A HN 0.727 nan 8.150 nan 0.000 0.444 254 A N -1.061 121.758 122.820 -0.001 0.000 2.119 254 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 254 A C 1.942 179.507 177.584 -0.031 0.000 1.153 254 A CA 1.217 53.245 52.037 -0.015 0.000 0.692 254 A CB -0.535 18.440 19.000 -0.041 0.000 0.799 254 A HN 0.532 nan 8.150 nan 0.000 0.458 255 M N -0.380 119.206 119.600 -0.024 0.000 2.696 255 M HA 0.191 4.671 4.480 -0.001 0.000 0.220 255 M C -0.936 175.355 176.300 -0.015 0.000 1.133 255 M CA 0.357 55.643 55.300 -0.024 0.000 1.016 255 M CB -0.350 32.239 32.600 -0.019 0.000 1.740 255 M HN 0.238 nan 8.290 nan 0.000 0.502 256 L N 0.000 121.217 121.223 -0.010 0.000 2.949 256 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 256 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502