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 1z9j_1_C 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 LMYAAPKR 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 0.000 176.337 176.300 0.061 0.000 2.045 11 D CA 0.000 54.030 54.000 0.050 0.000 0.868 11 D CB 0.000 40.827 40.800 0.044 0.000 0.688 12 L N 0.941 122.191 121.223 0.045 0.000 2.191 12 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 12 L C 2.325 179.228 176.870 0.055 0.000 1.103 12 L CA 2.722 57.588 54.840 0.044 0.000 0.769 12 L CB -0.681 41.394 42.059 0.026 0.000 0.908 12 L HN 0.638 nan 8.230 nan 0.000 0.438 13 A N -2.255 120.596 122.820 0.053 0.000 1.935 13 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 13 A C 2.331 179.967 177.584 0.086 0.000 1.178 13 A CA 1.322 53.386 52.037 0.046 0.000 0.640 13 A CB -0.515 18.500 19.000 0.025 0.000 0.825 13 A HN 0.444 nan 8.150 nan 0.000 0.447 14 S N -0.075 115.710 115.700 0.141 0.000 2.338 14 S HA -0.122 4.348 4.470 -0.000 0.000 0.218 14 S C 1.872 176.719 174.600 0.411 0.000 1.032 14 S CA 1.304 59.667 58.200 0.272 0.000 0.999 14 S CB -0.634 62.769 63.200 0.339 0.000 0.905 14 S HN 0.549 nan 8.310 nan 0.000 0.439 15 L N 2.514 123.916 121.223 0.298 0.000 1.987 15 L HA -0.293 4.047 4.340 -0.000 0.000 0.230 15 L C 2.338 179.376 176.870 0.280 0.000 1.089 15 L CA 2.546 57.544 54.840 0.263 0.000 0.802 15 L CB -1.314 40.821 42.059 0.126 0.000 0.905 15 L HN 0.279 nan 8.230 nan 0.000 0.441 16 A N -1.085 121.831 122.820 0.161 0.000 1.997 16 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 16 A C 2.280 179.936 177.584 0.120 0.000 1.172 16 A CA 2.394 54.496 52.037 0.109 0.000 0.645 16 A CB -1.121 17.899 19.000 0.035 0.000 0.813 16 A HN 0.639 nan 8.150 nan 0.000 0.454 17 I N -2.174 118.458 120.570 0.103 0.000 2.761 17 I HA -0.019 4.151 4.170 -0.000 0.000 0.261 17 I C 1.891 178.111 176.117 0.173 0.000 1.198 17 I CA 0.711 62.034 61.300 0.039 0.000 1.482 17 I CB -0.298 37.665 38.000 -0.061 0.000 1.100 17 I HN 0.404 nan 8.210 nan 0.000 0.445 18 Y N 0.454 120.942 120.300 0.313 0.000 2.144 18 Y HA -0.182 4.368 4.550 -0.000 0.000 0.279 18 Y C 2.975 179.085 175.900 0.349 0.000 1.099 18 Y CA 1.904 60.232 58.100 0.379 0.000 1.087 18 Y CB -1.354 37.227 38.460 0.201 0.000 1.007 18 Y HN 0.230 nan 8.280 nan 0.000 0.482 19 S N 0.263 116.215 115.700 0.421 0.000 2.443 19 S HA -0.370 4.100 4.470 -0.000 0.000 0.246 19 S C 1.865 176.607 174.600 0.237 0.000 1.058 19 S CA 1.921 60.283 58.200 0.270 0.000 1.028 19 S CB -1.292 62.024 63.200 0.193 0.000 0.821 19 S HN 0.488 nan 8.310 nan 0.000 0.484 20 F N 0.518 120.522 119.950 0.091 0.000 2.149 20 F HA 0.181 4.708 4.527 -0.000 0.000 0.294 20 F C 1.966 177.816 175.800 0.085 0.000 1.095 20 F CA 0.675 58.657 58.000 -0.031 0.000 1.276 20 F CB -0.747 38.105 39.000 -0.248 0.000 1.023 20 F HN 0.190 nan 8.300 nan 0.000 0.480 21 W N 1.134 122.519 121.300 0.142 0.000 2.290 21 W HA -0.303 4.357 4.660 -0.000 0.000 0.323 21 W C 2.402 178.891 176.519 -0.051 0.000 1.260 21 W CA 2.094 59.466 57.345 0.044 0.000 1.266 21 W CB -0.700 28.828 29.460 0.112 0.000 1.149 21 W HN 0.062 nan 8.180 nan 0.000 0.482 22 I N -0.980 119.763 120.570 0.289 0.000 2.118 22 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 22 I C 2.315 178.462 176.117 0.049 0.000 1.070 22 I CA 1.840 63.233 61.300 0.155 0.000 1.327 22 I CB -0.932 37.158 38.000 0.150 0.000 1.034 22 I HN -0.019 nan 8.210 nan 0.000 0.405 23 F N 1.086 120.932 119.950 -0.173 0.000 2.161 23 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 23 F C 2.169 177.748 175.800 -0.368 0.000 1.089 23 F CA 1.492 59.333 58.000 -0.264 0.000 1.282 23 F CB -0.057 38.752 39.000 -0.319 0.000 1.010 23 F HN -0.027 nan 8.300 nan 0.000 0.485 24 L N 0.570 121.613 121.223 -0.301 0.000 2.109 24 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 24 L C 2.496 179.293 176.870 -0.122 0.000 1.086 24 L CA 1.754 56.400 54.840 -0.324 0.000 0.760 24 L CB -1.243 40.542 42.059 -0.456 0.000 0.910 24 L HN 0.158 nan 8.230 nan 0.000 0.437 25 A N -0.230 122.585 122.820 -0.009 0.000 1.841 25 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 25 A C 2.364 179.952 177.584 0.006 0.000 1.199 25 A CA 1.766 53.835 52.037 0.053 0.000 0.621 25 A CB -1.777 17.266 19.000 0.071 0.000 0.835 25 A HN 0.496 nan 8.150 nan 0.000 0.445 26 G N -0.607 108.149 108.800 -0.073 0.000 2.517 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.222 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.222 26 G C 1.493 176.361 174.900 -0.053 0.000 1.109 26 G CA 1.377 46.433 45.100 -0.073 0.000 0.746 26 G HN 0.482 nan 8.290 nan 0.000 0.576 27 L N 0.466 121.563 121.223 -0.210 0.000 2.072 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 27 L C 2.640 179.522 176.870 0.020 0.000 1.079 27 L CA 0.986 55.701 54.840 -0.209 0.000 0.752 27 L CB -0.219 41.636 42.059 -0.340 0.000 0.906 27 L HN 0.072 nan 8.230 nan 0.000 0.436 28 I N -0.977 119.614 120.570 0.036 0.000 2.151 28 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 28 I C 2.395 178.580 176.117 0.114 0.000 1.080 28 I CA 1.607 62.951 61.300 0.073 0.000 1.339 28 I CB -1.404 36.658 38.000 0.104 0.000 1.039 28 I HN 0.318 nan 8.210 nan 0.000 0.409 29 Y N 1.427 121.766 120.300 0.066 0.000 1.978 29 Y HA -0.396 4.154 4.550 -0.000 0.000 0.247 29 Y C 2.906 178.845 175.900 0.065 0.000 1.102 29 Y CA 2.112 60.303 58.100 0.151 0.000 1.069 29 Y CB -1.547 37.032 38.460 0.199 0.000 0.954 29 Y HN 0.237 nan 8.280 nan 0.000 0.488 30 Y N 0.099 120.450 120.300 0.085 0.000 2.108 30 Y HA -0.420 4.130 4.550 -0.000 0.000 0.274 30 Y C 2.254 178.081 175.900 -0.123 0.000 1.229 30 Y CA 2.404 60.468 58.100 -0.059 0.000 1.129 30 Y CB -0.808 37.638 38.460 -0.024 0.000 0.946 30 Y HN 0.283 nan 8.280 nan 0.000 0.509 31 L N -0.429 120.903 121.223 0.180 0.000 1.943 31 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 31 L C 2.664 179.424 176.870 -0.183 0.000 1.074 31 L CA 1.765 56.613 54.840 0.014 0.000 0.759 31 L CB -0.988 41.102 42.059 0.050 0.000 0.888 31 L HN 0.261 nan 8.230 nan 0.000 0.433 32 Q N 0.274 119.914 119.800 -0.266 0.000 2.082 32 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 32 Q C 2.061 177.798 176.000 -0.438 0.000 1.002 32 Q CA 3.251 58.786 55.803 -0.447 0.000 0.868 32 Q CB -0.861 27.323 28.738 -0.923 0.000 0.931 32 Q HN 0.690 nan 8.270 nan 0.000 0.414 33 T N -1.340 112.933 114.554 -0.468 0.000 2.569 33 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 33 T C 1.589 176.094 174.700 -0.324 0.000 1.074 33 T CA 1.359 63.218 62.100 -0.402 0.000 1.176 33 T CB -0.778 67.832 68.868 -0.431 0.000 0.863 33 T HN 0.317 nan 8.240 nan 0.000 0.410 34 E N 1.895 121.882 120.200 -0.355 0.000 2.271 34 E HA -0.187 4.163 4.350 -0.000 0.000 0.209 34 E C 1.611 178.101 176.600 -0.183 0.000 1.046 34 E CA 1.145 57.360 56.400 -0.308 0.000 0.840 34 E CB -0.614 28.830 29.700 -0.426 0.000 0.738 34 E HN 0.627 nan 8.360 nan 0.000 0.470 35 N N -0.383 118.217 118.700 -0.165 0.000 2.362 35 N HA 0.060 4.800 4.740 -0.000 0.000 0.211 35 N C 0.825 176.328 175.510 -0.012 0.000 1.170 35 N CA 0.216 53.220 53.050 -0.076 0.000 0.828 35 N CB 0.170 38.617 38.487 -0.066 0.000 1.034 35 N HN 0.254 nan 8.380 nan 0.000 0.475 36 M N -1.035 118.531 119.600 -0.058 0.000 2.300 36 M HA 0.198 4.678 4.480 -0.000 0.000 0.313 36 M C 1.126 177.476 176.300 0.084 0.000 0.988 36 M CA -0.083 55.243 55.300 0.043 0.000 1.012 36 M CB 0.602 32.956 32.600 -0.409 0.000 1.586 36 M HN -0.140 nan 8.290 nan 0.000 0.562 37 R N 1.278 121.786 120.500 0.013 0.000 2.397 37 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 37 R C -0.171 176.165 176.300 0.061 0.000 1.102 37 R CA 0.821 56.931 56.100 0.017 0.000 1.040 37 R CB -0.253 30.044 30.300 -0.004 0.000 0.844 37 R HN 0.432 nan 8.270 nan 0.000 0.478 38 E N -2.166 118.091 120.200 0.096 0.000 2.390 38 E HA 0.320 4.670 4.350 -0.000 0.000 0.277 38 E C 0.013 176.659 176.600 0.075 0.000 0.939 38 E CA -0.184 56.262 56.400 0.076 0.000 0.769 38 E CB 2.048 31.781 29.700 0.055 0.000 1.251 38 E HN 0.033 nan 8.360 nan 0.000 0.450 39 G N 0.910 109.718 108.800 0.013 0.000 2.396 39 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 39 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 39 G C -0.237 174.581 174.900 -0.136 0.000 1.069 39 G CA 0.384 45.436 45.100 -0.080 0.000 0.633 39 G HN 0.458 nan 8.290 nan 0.000 0.517 40 Y N 2.276 122.567 120.300 -0.014 0.000 2.301 40 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 40 Y C -1.610 174.283 175.900 -0.012 0.000 1.203 40 Y CA -1.692 56.401 58.100 -0.012 0.000 1.255 40 Y CB 1.132 39.584 38.460 -0.014 0.000 1.232 40 Y HN 0.064 nan 8.280 nan 0.000 0.501 41 P HA 0.161 nan 4.420 nan 0.000 0.276 41 P C -0.764 176.551 177.300 0.026 0.000 1.244 41 P CA -0.494 62.708 63.100 0.170 0.000 0.801 41 P CB 0.629 32.398 31.700 0.115 0.000 1.006 42 L N 1.094 122.324 121.223 0.011 0.000 2.467 42 L HA 0.156 4.496 4.340 -0.000 0.000 0.270 42 L C 0.878 177.733 176.870 -0.026 0.000 1.205 42 L CA 0.439 55.238 54.840 -0.068 0.000 0.828 42 L CB -0.110 41.925 42.059 -0.041 0.000 1.101 42 L HN 0.358 nan 8.230 nan 0.000 0.479 43 E N 1.434 121.609 120.200 -0.042 0.000 2.256 43 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 43 E C -0.882 175.706 176.600 -0.019 0.000 0.892 43 E CA -0.931 55.453 56.400 -0.027 0.000 0.775 43 E CB 1.800 31.477 29.700 -0.040 0.000 1.207 43 E HN 0.493 nan 8.360 nan 0.000 0.420 44 N N 1.280 119.976 118.700 -0.008 0.000 2.317 44 N HA -0.012 4.728 4.740 -0.000 0.000 0.245 44 N C 0.527 176.036 175.510 -0.002 0.000 1.294 44 N CA 0.136 53.188 53.050 0.003 0.000 0.924 44 N CB 0.504 38.996 38.487 0.008 0.000 1.186 44 N HN 0.509 nan 8.380 nan 0.000 0.495 45 E N 0.065 120.277 120.200 0.020 0.000 2.533 45 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 45 E C -0.297 176.293 176.600 -0.017 0.000 1.097 45 E CA 0.585 56.998 56.400 0.023 0.000 0.887 45 E CB -0.146 29.620 29.700 0.110 0.000 0.855 45 E HN 0.500 nan 8.360 nan 0.000 0.540 46 D N -1.891 118.498 120.400 -0.020 0.000 2.520 46 D HA 0.126 4.766 4.640 -0.000 0.000 0.223 46 D C 1.093 177.371 176.300 -0.036 0.000 1.186 46 D CA 0.261 54.244 54.000 -0.029 0.000 0.821 46 D CB 0.510 41.303 40.800 -0.012 0.000 1.072 46 D HN 0.045 nan 8.370 nan 0.000 0.518 47 G N 0.425 109.202 108.800 -0.038 0.000 2.132 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 47 G C 0.344 175.230 174.900 -0.023 0.000 0.989 47 G CA 0.412 45.489 45.100 -0.037 0.000 0.676 47 G HN 0.847 nan 8.290 nan 0.000 0.522 48 T N -1.118 113.427 114.554 -0.015 0.000 2.867 48 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 48 T C -1.983 172.715 174.700 -0.003 0.000 1.000 48 T CA -1.798 60.298 62.100 -0.008 0.000 1.042 48 T CB 2.589 71.454 68.868 -0.004 0.000 0.973 48 T HN 0.012 nan 8.240 nan 0.000 0.465 49 P HA 0.162 nan 4.420 nan 0.000 0.271 49 P C -0.684 176.623 177.300 0.013 0.000 1.197 49 P CA 0.132 63.237 63.100 0.010 0.000 0.777 49 P CB 0.168 31.876 31.700 0.013 0.000 0.827 50 A N 1.823 124.656 122.820 0.022 0.000 2.306 50 A HA 0.620 4.940 4.320 -0.000 0.000 0.330 50 A C 1.268 178.870 177.584 0.030 0.000 1.146 50 A CA 0.148 52.200 52.037 0.025 0.000 0.827 50 A CB 0.872 19.890 19.000 0.029 0.000 1.178 50 A HN 0.517 nan 8.150 nan 0.000 0.490 51 A N 1.665 124.501 122.820 0.027 0.000 1.835 51 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 51 A C 1.197 178.799 177.584 0.031 0.000 1.199 51 A CA 1.828 53.880 52.037 0.025 0.000 0.615 51 A CB -0.665 18.348 19.000 0.021 0.000 0.838 51 A HN 0.845 nan 8.150 nan 0.000 0.444 52 N N 0.549 119.271 118.700 0.037 0.000 2.415 52 N HA 0.166 4.906 4.740 -0.000 0.000 0.246 52 N C 0.120 175.670 175.510 0.068 0.000 1.078 52 N CA -0.039 53.038 53.050 0.045 0.000 0.942 52 N CB 0.671 39.184 38.487 0.042 0.000 1.140 52 N HN 0.261 nan 8.380 nan 0.000 0.501 53 Q N 2.396 122.240 119.800 0.073 0.000 2.246 53 Q HA 0.234 4.574 4.340 -0.000 0.000 0.202 53 Q C 0.752 176.826 176.000 0.123 0.000 0.883 53 Q CA 0.099 55.971 55.803 0.115 0.000 0.952 53 Q CB 0.099 28.893 28.738 0.093 0.000 1.078 53 Q HN 0.875 nan 8.270 nan 0.000 0.493 54 G N 2.402 111.259 108.800 0.095 0.000 2.693 54 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 54 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 54 G C -1.856 173.063 174.900 0.031 0.000 1.354 54 G CA -0.100 45.056 45.100 0.093 0.000 0.873 54 G HN 0.207 nan 8.290 nan 0.000 0.562 55 P HA 0.274 nan 4.420 nan 0.000 0.239 55 P C 0.243 177.320 177.300 -0.371 0.000 1.188 55 P CA 0.561 63.537 63.100 -0.207 0.000 0.794 55 P CB 0.255 31.774 31.700 -0.301 0.000 0.937 56 F N 3.442 123.385 119.950 -0.011 0.000 2.408 56 F HA 0.393 4.920 4.527 -0.000 0.000 0.344 56 F C -1.571 174.135 175.800 -0.156 0.000 1.112 56 F CA -2.498 55.451 58.000 -0.085 0.000 1.096 56 F CB 0.574 39.477 39.000 -0.162 0.000 1.129 56 F HN -0.113 nan 8.300 nan 0.000 0.486 57 P HA 0.249 nan 4.420 nan 0.000 0.279 57 P C -0.870 176.355 177.300 -0.125 0.000 1.252 57 P CA -0.451 62.613 63.100 -0.061 0.000 0.811 57 P CB 1.451 33.133 31.700 -0.030 0.000 1.035 58 L N 3.547 124.707 121.223 -0.106 0.000 2.360 58 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 58 L C -1.200 175.605 176.870 -0.109 0.000 1.121 58 L CA -1.676 53.092 54.840 -0.119 0.000 0.845 58 L CB 0.288 42.308 42.059 -0.065 0.000 1.143 58 L HN 0.354 nan 8.230 nan 0.000 0.452 59 P HA 0.039 nan 4.420 nan 0.000 0.271 59 P C -1.075 176.167 177.300 -0.097 0.000 1.244 59 P CA -0.389 62.630 63.100 -0.135 0.000 0.793 59 P CB 0.644 32.240 31.700 -0.173 0.000 0.984 60 K N 1.641 121.990 120.400 -0.084 0.000 2.312 60 K HA 0.293 4.613 4.320 -0.000 0.000 0.287 60 K C -2.057 174.491 176.600 -0.087 0.000 1.062 60 K CA -1.487 54.759 56.287 -0.068 0.000 0.934 60 K CB -0.545 31.924 32.500 -0.051 0.000 1.027 60 K HN 0.353 nan 8.250 nan 0.000 0.478 61 P HA -0.170 nan 4.420 nan 0.000 0.265 61 P C -0.942 176.278 177.300 -0.133 0.000 1.167 61 P CA 0.582 63.620 63.100 -0.103 0.000 0.760 61 P CB 0.350 32.003 31.700 -0.077 0.000 0.783 62 K N 0.080 120.361 120.400 -0.199 0.000 2.385 62 K HA 0.713 5.033 4.320 -0.000 0.000 0.248 62 K C -1.203 175.171 176.600 -0.376 0.000 0.955 62 K CA -0.814 55.313 56.287 -0.267 0.000 0.816 62 K CB 1.486 33.798 32.500 -0.314 0.000 1.250 62 K HN 0.135 nan 8.250 nan 0.000 0.434 63 T N 2.376 116.730 114.554 -0.334 0.000 2.792 63 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 63 T C -1.070 173.474 174.700 -0.259 0.000 0.990 63 T CA -0.531 61.398 62.100 -0.286 0.000 0.960 63 T CB 0.113 68.907 68.868 -0.122 0.000 0.939 63 T HN 0.322 nan 8.240 nan 0.000 0.439 64 F N 2.713 122.652 119.950 -0.018 0.000 2.411 64 F HA 0.464 4.991 4.527 -0.000 0.000 0.350 64 F C 0.361 176.147 175.800 -0.023 0.000 1.114 64 F CA -1.721 56.266 58.000 -0.021 0.000 1.135 64 F CB 0.382 39.370 39.000 -0.020 0.000 1.120 64 F HN 0.375 nan 8.300 nan 0.000 0.495 65 I N 5.118 125.785 120.570 0.161 0.000 2.256 65 I HA 0.131 4.301 4.170 -0.000 0.000 0.294 65 I C 0.288 176.429 176.117 0.039 0.000 1.127 65 I CA 0.073 61.415 61.300 0.071 0.000 1.247 65 I CB -0.641 37.380 38.000 0.035 0.000 1.460 65 I HN 0.411 nan 8.210 nan 0.000 0.511 66 L N 6.899 128.142 121.223 0.033 0.000 2.453 66 L HA 0.096 4.436 4.340 -0.000 0.000 0.283 66 L C -1.693 175.119 176.870 -0.096 0.000 1.284 66 L CA -0.810 54.015 54.840 -0.025 0.000 0.822 66 L CB -0.238 41.818 42.059 -0.006 0.000 1.081 66 L HN 0.401 nan 8.230 nan 0.000 0.562 67 P HA 0.252 nan 4.420 nan 0.000 0.288 67 P C -1.298 175.768 177.300 -0.390 0.000 1.300 67 P CA -0.408 62.431 63.100 -0.434 0.000 0.910 67 P CB 1.348 32.578 31.700 -0.784 0.000 1.256 68 H N -0.241 118.823 119.070 -0.009 0.000 2.756 68 H HA -0.165 4.391 4.556 -0.000 0.000 0.315 68 H C 1.271 176.597 175.328 -0.003 0.000 1.210 68 H CA 1.002 57.043 56.048 -0.012 0.000 1.150 68 H CB -2.575 27.175 29.762 -0.020 0.000 1.463 68 H HN 0.970 nan 8.280 nan 0.000 0.427 69 G N 0.331 109.162 108.800 0.052 0.000 2.256 69 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.279 69 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.279 69 G C 1.353 176.275 174.900 0.038 0.000 0.998 69 G CA 0.947 46.070 45.100 0.037 0.000 0.720 69 G HN 0.653 nan 8.290 nan 0.000 0.521 70 R N 0.206 120.733 120.500 0.044 0.000 2.369 70 R HA 0.310 4.650 4.340 -0.000 0.000 0.200 70 R C 1.857 178.175 176.300 0.029 0.000 1.046 70 R CA 0.764 56.889 56.100 0.042 0.000 1.057 70 R CB -0.310 30.022 30.300 0.053 0.000 0.888 70 R HN 1.208 nan 8.270 nan 0.000 0.474 71 G N 0.204 109.017 108.800 0.022 0.000 2.460 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.207 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.207 71 G C -0.468 174.449 174.900 0.028 0.000 1.170 71 G CA -0.321 44.793 45.100 0.024 0.000 1.151 71 G HN 0.309 nan 8.290 nan 0.000 0.575 72 T N -2.381 112.195 114.554 0.038 0.000 2.889 72 T HA 0.693 5.043 4.350 -0.000 0.000 0.315 72 T C -1.502 173.240 174.700 0.070 0.000 1.291 72 T CA -0.064 62.068 62.100 0.053 0.000 1.028 72 T CB 2.051 70.939 68.868 0.032 0.000 1.235 72 T HN 1.912 nan 8.240 nan 0.000 0.491 73 L N 1.635 122.928 121.223 0.116 0.000 2.385 73 L HA 0.823 5.163 4.340 -0.000 0.000 0.273 73 L C -0.831 176.086 176.870 0.078 0.000 0.990 73 L CA -0.003 54.925 54.840 0.147 0.000 0.821 73 L CB 2.315 44.548 42.059 0.289 0.000 1.279 73 L HN 1.019 nan 8.230 nan 0.000 0.412 74 T N 4.836 119.403 114.554 0.022 0.000 2.890 74 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 74 T C -0.933 173.735 174.700 -0.053 0.000 0.993 74 T CA -0.453 61.608 62.100 -0.065 0.000 0.979 74 T CB 1.218 70.054 68.868 -0.052 0.000 0.967 74 T HN 0.546 nan 8.240 nan 0.000 0.441 75 V N 1.501 121.349 119.914 -0.109 0.000 2.914 75 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 75 V C -2.766 173.269 176.094 -0.098 0.000 1.084 75 V CA -3.245 59.019 62.300 -0.059 0.000 0.963 75 V CB 1.927 33.750 31.823 0.001 0.000 1.025 75 V HN 0.532 nan 8.190 nan 0.000 0.432 76 P HA 0.313 nan 4.420 nan 0.000 0.266 76 P C 0.028 177.320 177.300 -0.013 0.000 1.195 76 P CA 0.756 63.843 63.100 -0.021 0.000 0.768 76 P CB 1.126 32.816 31.700 -0.016 0.000 0.838 77 G N 2.286 111.090 108.800 0.007 0.000 2.816 77 G HA2 0.594 4.554 3.960 -0.000 0.000 0.288 77 G HA3 0.594 4.554 3.960 -0.000 0.000 0.288 77 G C -2.897 172.010 174.900 0.012 0.000 1.334 77 G CA -1.589 43.516 45.100 0.007 0.000 0.978 77 G HN 0.257 nan 8.290 nan 0.000 0.493 78 P HA 0.230 nan 4.420 nan 0.000 0.274 78 P C -0.565 176.740 177.300 0.009 0.000 1.291 78 P CA -0.102 63.003 63.100 0.008 0.000 0.815 78 P CB 0.736 32.440 31.700 0.006 0.000 0.897 79 E N 1.642 121.846 120.200 0.008 0.000 2.299 79 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 79 E C -0.095 176.501 176.600 -0.006 0.000 1.043 79 E CA 0.409 56.810 56.400 0.002 0.000 0.895 79 E CB 0.629 30.328 29.700 -0.003 0.000 1.011 79 E HN 0.115 nan 8.360 nan 0.000 0.432 80 S N 2.660 118.356 115.700 -0.006 0.000 2.614 80 S HA 0.164 4.634 4.470 -0.000 0.000 0.288 80 S C 0.661 175.250 174.600 -0.018 0.000 1.137 80 S CA -0.608 57.586 58.200 -0.010 0.000 0.992 80 S CB 0.892 64.092 63.200 0.001 0.000 1.026 80 S HN 0.281 nan 8.310 nan 0.000 0.486 81 E N 1.906 122.085 120.200 -0.035 0.000 2.150 81 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 81 E C -0.304 176.272 176.600 -0.040 0.000 0.985 81 E CA 0.786 57.152 56.400 -0.056 0.000 0.814 81 E CB -0.096 29.554 29.700 -0.084 0.000 0.752 81 E HN 0.808 nan 8.360 nan 0.000 0.466 82 D N 0.574 120.964 120.400 -0.017 0.000 2.718 82 D HA -0.198 4.442 4.640 -0.000 0.000 0.242 82 D C -0.110 176.202 176.300 0.021 0.000 1.123 82 D CA 1.281 55.287 54.000 0.012 0.000 0.690 82 D CB -1.068 39.754 40.800 0.035 0.000 1.059 82 D HN 0.403 nan 8.370 nan 0.000 0.429 83 R N -2.614 117.882 120.500 -0.008 0.000 3.452 83 R HA 0.318 4.658 4.340 -0.000 0.000 0.279 83 R C -3.217 173.057 176.300 -0.042 0.000 0.955 83 R CA -1.227 54.871 56.100 -0.002 0.000 0.835 83 R CB -0.144 30.159 30.300 0.005 0.000 1.357 83 R HN -0.110 nan 8.270 nan 0.000 0.536 84 P HA 0.372 nan 4.420 nan 0.000 0.287 84 P C -0.702 176.556 177.300 -0.070 0.000 1.281 84 P CA -0.329 62.750 63.100 -0.034 0.000 0.781 84 P CB 0.748 32.448 31.700 0.001 0.000 0.903 85 I N 2.477 123.000 120.570 -0.079 0.000 2.412 85 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 85 I C 1.017 177.093 176.117 -0.069 0.000 1.063 85 I CA -0.847 60.395 61.300 -0.098 0.000 1.193 85 I CB 1.248 39.175 38.000 -0.121 0.000 1.370 85 I HN 0.347 nan 8.210 nan 0.000 0.479 86 A N 8.114 130.901 122.820 -0.055 0.000 2.849 86 A HA 0.332 4.652 4.320 -0.000 0.000 0.246 86 A C 0.145 177.710 177.584 -0.032 0.000 1.820 86 A CA 0.468 52.483 52.037 -0.037 0.000 1.512 86 A CB -0.772 18.210 19.000 -0.030 0.000 0.884 86 A HN 0.655 nan 8.150 nan 0.000 0.626 87 L N -0.073 121.131 121.223 -0.032 0.000 2.381 87 L HA 0.795 5.135 4.340 -0.000 0.000 0.268 87 L C 0.041 176.926 176.870 0.024 0.000 0.997 87 L CA -0.587 54.254 54.840 0.000 0.000 0.818 87 L CB 2.236 44.287 42.059 -0.013 0.000 1.310 87 L HN 0.340 nan 8.230 nan 0.000 0.416 88 A N 2.338 125.215 122.820 0.094 0.000 2.515 88 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 88 A C -0.823 176.886 177.584 0.209 0.000 1.059 88 A CA -0.712 51.396 52.037 0.118 0.000 0.698 88 A CB 1.714 20.744 19.000 0.050 0.000 1.289 88 A HN 0.743 nan 8.150 nan 0.000 0.404 89 R N 0.370 120.997 120.500 0.212 0.000 2.640 89 R HA 0.187 4.527 4.340 -0.000 0.000 0.270 89 R C 1.040 177.312 176.300 -0.047 0.000 1.024 89 R CA 1.090 57.225 56.100 0.058 0.000 1.085 89 R CB 0.406 30.726 30.300 0.034 0.000 0.963 89 R HN 0.869 nan 8.270 nan 0.000 0.426 90 T N -1.160 113.319 114.554 -0.124 0.000 3.054 90 T HA 0.409 4.759 4.350 -0.000 0.000 0.255 90 T C 0.151 174.746 174.700 -0.174 0.000 1.035 90 T CA 0.025 62.073 62.100 -0.087 0.000 0.941 90 T CB 0.627 69.484 68.868 -0.019 0.000 1.026 90 T HN 0.555 nan 8.240 nan 0.000 0.533 91 A N 0.743 123.374 122.820 -0.315 0.000 2.612 91 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 91 A C 0.984 178.308 177.584 -0.434 0.000 1.075 91 A CA -0.284 51.429 52.037 -0.540 0.000 0.680 91 A CB 0.850 19.029 19.000 -1.370 0.000 1.279 91 A HN 0.518 nan 8.150 nan 0.000 0.411 92 V N -0.353 119.340 119.914 -0.368 0.000 2.295 92 V HA -0.009 4.111 4.120 -0.000 0.000 0.246 92 V C 1.156 177.137 176.094 -0.188 0.000 1.049 92 V CA 2.213 64.381 62.300 -0.220 0.000 1.024 92 V CB -1.596 30.130 31.823 -0.161 0.000 0.648 92 V HN 1.302 nan 8.190 nan 0.000 0.447 93 S N -0.507 115.043 115.700 -0.249 0.000 2.730 93 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 93 S C -0.010 174.569 174.600 -0.036 0.000 1.153 93 S CA -0.767 57.375 58.200 -0.096 0.000 0.995 93 S CB 1.354 64.552 63.200 -0.004 0.000 1.058 93 S HN 0.606 nan 8.310 nan 0.000 0.552 94 E N -0.143 120.110 120.200 0.089 0.000 2.766 94 E HA 0.392 4.742 4.350 -0.000 0.000 0.261 94 E C 1.041 177.828 176.600 0.313 0.000 1.427 94 E CA 0.257 56.750 56.400 0.156 0.000 1.085 94 E CB -0.279 29.487 29.700 0.109 0.000 1.074 94 E HN 1.062 nan 8.360 nan 0.000 0.651 95 G N 0.058 108.985 108.800 0.211 0.000 2.296 95 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.282 95 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.282 95 G C -0.302 174.663 174.900 0.108 0.000 1.014 95 G CA 0.532 45.717 45.100 0.141 0.000 0.812 95 G HN 0.198 nan 8.290 nan 0.000 0.508 96 F N -0.124 119.768 119.950 -0.097 0.000 2.535 96 F HA 0.673 5.200 4.527 -0.000 0.000 0.367 96 F C -1.266 174.392 175.800 -0.235 0.000 1.096 96 F CA -2.250 55.658 58.000 -0.153 0.000 1.088 96 F CB 0.556 39.450 39.000 -0.176 0.000 1.387 96 F HN -0.109 nan 8.300 nan 0.000 0.494 97 P HA 0.202 nan 4.420 nan 0.000 0.277 97 P C -1.265 175.884 177.300 -0.251 0.000 1.276 97 P CA -0.060 63.012 63.100 -0.047 0.000 0.788 97 P CB 0.433 32.140 31.700 0.012 0.000 1.114 98 H N -0.779 118.326 119.070 0.058 0.000 2.761 98 H HA 0.402 4.958 4.556 -0.000 0.000 0.263 98 H C -0.291 175.051 175.328 0.022 0.000 1.292 98 H CA -0.657 55.412 56.048 0.035 0.000 1.540 98 H CB 0.734 30.506 29.762 0.018 0.000 1.569 98 H HN 0.498 nan 8.280 nan 0.000 0.510 99 A N 4.162 127.036 122.820 0.091 0.000 2.624 99 A HA 0.058 4.378 4.320 -0.000 0.000 0.231 99 A C -2.186 175.427 177.584 0.048 0.000 1.034 99 A CA -0.374 51.699 52.037 0.059 0.000 0.754 99 A CB -0.187 18.835 19.000 0.036 0.000 0.953 99 A HN 0.290 nan 8.150 nan 0.000 0.509 100 P HA 0.235 nan 4.420 nan 0.000 0.291 100 P C 1.057 178.343 177.300 -0.024 0.000 1.378 100 P CA -0.114 62.973 63.100 -0.022 0.000 0.853 100 P CB 0.796 32.451 31.700 -0.076 0.000 1.002 101 T N 0.837 115.382 114.554 -0.015 0.000 2.653 101 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 101 T C 1.333 176.021 174.700 -0.021 0.000 1.037 101 T CA 1.841 63.934 62.100 -0.012 0.000 1.159 101 T CB -1.014 67.847 68.868 -0.010 0.000 0.859 101 T HN 0.420 nan 8.240 nan 0.000 0.449 102 G N 0.415 109.195 108.800 -0.034 0.000 3.069 102 G HA2 0.362 4.322 3.960 -0.000 0.000 0.205 102 G HA3 0.362 4.322 3.960 -0.000 0.000 0.205 102 G C -1.014 173.845 174.900 -0.069 0.000 1.771 102 G CA -0.017 45.060 45.100 -0.038 0.000 0.739 102 G HN 0.360 nan 8.290 nan 0.000 0.784 103 D N 1.548 121.903 120.400 -0.076 0.000 2.472 103 D HA 0.302 4.942 4.640 -0.000 0.000 0.234 103 D C -1.289 174.910 176.300 -0.168 0.000 1.088 103 D CA -1.781 52.147 54.000 -0.120 0.000 0.882 103 D CB 2.009 42.771 40.800 -0.063 0.000 1.037 103 D HN -0.069 nan 8.370 nan 0.000 0.520 104 P HA -0.223 nan 4.420 nan 0.000 0.217 104 P C 1.738 178.869 177.300 -0.281 0.000 1.148 104 P CA 1.040 63.910 63.100 -0.383 0.000 0.834 104 P CB 0.386 31.577 31.700 -0.848 0.000 0.783 105 M N 0.190 119.612 119.600 -0.297 0.000 2.101 105 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 105 M C 2.307 178.633 176.300 0.044 0.000 1.083 105 M CA 1.925 57.107 55.300 -0.196 0.000 1.114 105 M CB -1.340 31.100 32.600 -0.267 0.000 1.281 105 M HN -0.050 nan 8.290 nan 0.000 0.422 106 K N 0.403 120.852 120.400 0.081 0.000 2.034 106 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 106 K C 1.548 178.245 176.600 0.161 0.000 1.051 106 K CA 1.685 58.059 56.287 0.146 0.000 0.931 106 K CB -0.508 32.045 32.500 0.087 0.000 0.715 106 K HN 0.341 nan 8.250 nan 0.000 0.446 107 D N -0.331 120.116 120.400 0.080 0.000 2.271 107 D HA -0.100 4.540 4.640 -0.000 0.000 0.207 107 D C 0.971 177.335 176.300 0.107 0.000 0.983 107 D CA 1.478 55.520 54.000 0.070 0.000 0.878 107 D CB -0.189 40.601 40.800 -0.017 0.000 0.920 107 D HN 0.512 nan 8.370 nan 0.000 0.479 108 G N 0.354 109.246 108.800 0.154 0.000 2.291 108 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.271 108 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.271 108 G C 0.232 175.009 174.900 -0.206 0.000 1.099 108 G CA 0.425 45.560 45.100 0.058 0.000 0.919 108 G HN 0.488 nan 8.290 nan 0.000 0.496 109 V N -3.105 116.749 119.914 -0.100 0.000 3.040 109 V HA 1.013 5.133 4.120 -0.000 0.000 0.312 109 V C 1.346 177.437 176.094 -0.006 0.000 1.115 109 V CA 0.281 62.523 62.300 -0.096 0.000 0.998 109 V CB 1.429 33.197 31.823 -0.091 0.000 1.042 109 V HN 2.316 nan 8.190 nan 0.000 0.433 110 G N 2.882 111.690 108.800 0.014 0.000 2.531 110 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.274 110 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.274 110 G C -0.850 174.100 174.900 0.082 0.000 1.159 110 G CA 0.431 45.581 45.100 0.085 0.000 0.969 110 G HN 0.936 nan 8.290 nan 0.000 0.554 111 P HA 0.002 nan 4.420 nan 0.000 0.218 111 P C 1.795 179.148 177.300 0.088 0.000 1.149 111 P CA 2.970 66.106 63.100 0.062 0.000 0.817 111 P CB -0.352 31.339 31.700 -0.016 0.000 0.785 112 A N -0.249 122.661 122.820 0.151 0.000 2.067 112 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 112 A C 1.379 179.038 177.584 0.126 0.000 1.156 112 A CA 0.196 52.307 52.037 0.123 0.000 0.683 112 A CB -1.147 17.906 19.000 0.088 0.000 0.808 112 A HN 0.158 nan 8.150 nan 0.000 0.455 113 S N 0.374 116.095 115.700 0.035 0.000 2.605 113 S HA 0.075 4.545 4.470 -0.000 0.000 0.309 113 S C -0.133 174.473 174.600 0.011 0.000 1.257 113 S CA 1.152 59.295 58.200 -0.095 0.000 1.033 113 S CB -0.194 62.941 63.200 -0.109 0.000 0.742 113 S HN 0.691 nan 8.310 nan 0.000 0.487 114 W N 0.319 121.630 121.300 0.018 0.000 3.107 114 W HA 0.675 5.335 4.660 -0.000 0.000 0.331 114 W C -1.672 174.852 176.519 0.009 0.000 1.204 114 W CA -1.035 56.321 57.345 0.018 0.000 1.184 114 W CB 0.313 29.788 29.460 0.025 0.000 1.421 114 W HN 0.317 nan 8.180 nan 0.000 0.544 115 V N 2.046 122.172 119.914 0.352 0.000 2.966 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.317 115 V C 0.435 176.789 176.094 0.432 0.000 1.070 115 V CA -0.809 61.620 62.300 0.217 0.000 1.008 115 V CB 1.399 33.283 31.823 0.103 0.000 1.070 115 V HN 0.692 nan 8.190 nan 0.000 0.457 116 A N 3.162 126.139 122.820 0.262 0.000 2.923 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.306 116 A C 0.363 178.034 177.584 0.146 0.000 1.542 116 A CA -0.290 51.906 52.037 0.265 0.000 1.225 116 A CB -0.550 18.561 19.000 0.186 0.000 1.147 116 A HN 0.769 nan 8.150 nan 0.000 0.542 117 R N 0.894 121.475 120.500 0.134 0.000 2.598 117 R HA 0.435 4.775 4.340 -0.000 0.000 0.279 117 R C -0.201 176.135 176.300 0.060 0.000 0.984 117 R CA -0.955 55.194 56.100 0.081 0.000 0.999 117 R CB 1.370 31.714 30.300 0.073 0.000 1.114 117 R HN 0.660 nan 8.270 nan 0.000 0.493 118 R N 0.953 121.480 120.500 0.045 0.000 2.587 118 R HA -0.145 4.195 4.340 -0.000 0.000 0.268 118 R C 0.371 176.683 176.300 0.020 0.000 0.978 118 R CA 0.490 56.609 56.100 0.033 0.000 1.097 118 R CB 0.198 30.516 30.300 0.030 0.000 0.917 118 R HN 0.542 nan 8.270 nan 0.000 0.414 119 D N 3.437 123.843 120.400 0.010 0.000 2.663 119 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 119 D C -0.456 175.842 176.300 -0.003 0.000 1.218 119 D CA 0.324 54.318 54.000 -0.009 0.000 0.846 119 D CB -0.050 40.741 40.800 -0.015 0.000 1.014 119 D HN 0.267 nan 8.370 nan 0.000 0.476 120 L N 0.723 121.951 121.223 0.007 0.000 2.303 120 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 120 L C -2.293 174.587 176.870 0.017 0.000 1.011 120 L CA -1.908 52.941 54.840 0.015 0.000 0.818 120 L CB 2.806 44.880 42.059 0.025 0.000 1.326 120 L HN -0.126 nan 8.230 nan 0.000 0.435 121 P HA 0.200 nan 4.420 nan 0.000 0.285 121 P C -1.440 175.886 177.300 0.043 0.000 1.280 121 P CA -0.696 62.425 63.100 0.034 0.000 0.862 121 P CB 1.378 33.103 31.700 0.043 0.000 1.153 122 E N 0.833 121.064 120.200 0.051 0.000 2.360 122 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 122 E C -0.434 176.198 176.600 0.052 0.000 1.022 122 E CA -0.315 56.117 56.400 0.053 0.000 0.887 122 E CB 0.219 29.952 29.700 0.055 0.000 0.990 122 E HN 0.315 nan 8.360 nan 0.000 0.426 123 L N 3.023 124.278 121.223 0.054 0.000 2.416 123 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 123 L C 0.365 177.256 176.870 0.035 0.000 1.065 123 L CA -0.899 53.953 54.840 0.021 0.000 0.798 123 L CB 0.890 42.931 42.059 -0.030 0.000 1.267 123 L HN 0.696 nan 8.230 nan 0.000 0.467 124 D N -0.773 119.627 120.400 0.000 0.000 2.481 124 D HA 0.226 4.866 4.640 -0.000 0.000 0.283 124 D C 0.923 177.224 176.300 0.002 0.000 1.192 124 D CA -0.212 53.792 54.000 0.007 0.000 1.100 124 D CB 0.288 41.097 40.800 0.016 0.000 1.166 124 D HN 0.516 nan 8.370 nan 0.000 0.584 125 G N -2.711 106.040 108.800 -0.081 0.000 2.986 125 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.213 125 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.213 125 G C 0.710 175.539 174.900 -0.117 0.000 1.156 125 G CA 0.078 45.139 45.100 -0.065 0.000 0.763 125 G HN 0.493 nan 8.290 nan 0.000 0.547 126 H N -0.926 118.106 119.070 -0.064 0.000 2.547 126 H HA 0.292 4.848 4.556 -0.000 0.000 0.272 126 H C 2.108 177.181 175.328 -0.426 0.000 0.971 126 H CA 0.492 56.448 56.048 -0.152 0.000 1.245 126 H CB 0.767 30.488 29.762 -0.068 0.000 1.440 126 H HN 0.379 nan 8.280 nan 0.000 0.540 127 G N 0.136 108.670 108.800 -0.443 0.000 2.184 127 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 127 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 127 G C -0.368 174.240 174.900 -0.487 0.000 0.995 127 G CA -0.392 44.304 45.100 -0.674 0.000 0.651 127 G HN 0.358 nan 8.290 nan 0.000 0.511 128 H N 0.470 119.491 119.070 -0.082 0.000 2.479 128 H HA 0.426 4.982 4.556 -0.000 0.000 0.335 128 H C 0.538 175.842 175.328 -0.040 0.000 1.142 128 H CA -1.004 55.014 56.048 -0.050 0.000 1.234 128 H CB 0.667 30.413 29.762 -0.027 0.000 1.503 128 H HN 0.136 nan 8.280 nan 0.000 0.510 129 N N 1.725 120.477 118.700 0.086 0.000 2.142 129 N HA -0.131 4.609 4.740 -0.000 0.000 0.282 129 N C 1.362 176.904 175.510 0.053 0.000 1.342 129 N CA 0.391 53.474 53.050 0.055 0.000 0.831 129 N CB 0.819 39.337 38.487 0.053 0.000 1.083 129 N HN 0.582 nan 8.380 nan 0.000 0.492 130 K N 2.664 123.097 120.400 0.055 0.000 2.002 130 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 130 K C 0.168 176.814 176.600 0.076 0.000 1.048 130 K CA 0.867 57.190 56.287 0.059 0.000 0.930 130 K CB 0.202 32.739 32.500 0.062 0.000 0.714 130 K HN 0.435 nan 8.250 nan 0.000 0.438 131 I N 2.745 123.389 120.570 0.123 0.000 2.312 131 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 131 I C -0.195 176.063 176.117 0.235 0.000 1.031 131 I CA 0.180 61.603 61.300 0.205 0.000 1.293 131 I CB 0.947 39.116 38.000 0.281 0.000 1.403 131 I HN 0.148 nan 8.210 nan 0.000 0.484 132 K N 7.689 128.171 120.400 0.135 0.000 2.352 132 K HA 0.640 4.960 4.320 -0.000 0.000 0.240 132 K C -2.660 173.806 176.600 -0.224 0.000 1.017 132 K CA -1.579 54.667 56.287 -0.069 0.000 0.851 132 K CB 2.924 35.309 32.500 -0.192 0.000 1.261 132 K HN 0.305 nan 8.250 nan 0.000 0.451 133 P HA 0.164 nan 4.420 nan 0.000 0.304 133 P C 0.204 177.170 177.300 -0.557 0.000 1.360 133 P CA -0.432 61.920 63.100 -1.247 0.000 0.869 133 P CB 1.516 31.863 31.700 -2.256 0.000 0.988 134 M N 4.083 123.501 119.600 -0.302 0.000 2.405 134 M HA -0.304 4.176 4.480 -0.000 0.000 0.256 134 M C 2.033 178.256 176.300 -0.128 0.000 1.067 134 M CA 2.981 58.205 55.300 -0.126 0.000 1.073 134 M CB -0.664 31.932 32.600 -0.007 0.000 1.273 134 M HN 0.383 nan 8.290 nan 0.000 0.443 135 K N -0.462 119.856 120.400 -0.137 0.000 2.448 135 K HA -0.176 4.144 4.320 -0.000 0.000 0.200 135 K C 0.983 177.512 176.600 -0.119 0.000 1.045 135 K CA 1.599 57.825 56.287 -0.102 0.000 0.933 135 K CB -0.374 32.067 32.500 -0.099 0.000 0.755 135 K HN 0.473 nan 8.250 nan 0.000 0.481 136 A N 0.178 122.892 122.820 -0.176 0.000 2.508 136 A HA 0.477 4.797 4.320 -0.000 0.000 0.250 136 A C 0.677 178.162 177.584 -0.165 0.000 1.208 136 A CA 0.023 51.961 52.037 -0.165 0.000 0.960 136 A CB 0.524 19.401 19.000 -0.205 0.000 1.099 136 A HN 0.335 nan 8.150 nan 0.000 0.542 137 A N 1.191 123.904 122.820 -0.179 0.000 2.437 137 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 137 A C 0.721 178.269 177.584 -0.060 0.000 1.324 137 A CA 0.280 52.174 52.037 -0.238 0.000 0.983 137 A CB -0.709 18.070 19.000 -0.369 0.000 1.142 137 A HN 1.235 nan 8.150 nan 0.000 0.541 138 A N 2.566 125.359 122.820 -0.044 0.000 2.515 138 A HA 0.465 4.785 4.320 -0.000 0.000 0.263 138 A C 1.591 179.307 177.584 0.220 0.000 1.096 138 A CA 0.661 52.733 52.037 0.058 0.000 0.769 138 A CB -0.765 18.244 19.000 0.014 0.000 1.040 138 A HN 2.605 nan 8.150 nan 0.000 0.505 139 G N 1.278 110.206 108.800 0.214 0.000 2.148 139 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 139 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 139 G C -0.180 174.937 174.900 0.362 0.000 0.981 139 G CA 0.349 45.599 45.100 0.251 0.000 0.670 139 G HN 0.648 nan 8.290 nan 0.000 0.528 140 F N 2.843 122.843 119.950 0.082 0.000 2.404 140 F HA 0.601 5.128 4.527 -0.000 0.000 0.354 140 F C 0.943 176.793 175.800 0.083 0.000 1.122 140 F CA -1.017 57.005 58.000 0.036 0.000 1.080 140 F CB 0.883 39.875 39.000 -0.013 0.000 1.131 140 F HN 0.393 nan 8.300 nan 0.000 0.471 141 H N 0.954 120.035 119.070 0.019 0.000 2.946 141 H HA 0.592 5.148 4.556 -0.000 0.000 0.365 141 H C -1.353 173.970 175.328 -0.008 0.000 1.197 141 H CA -1.225 54.833 56.048 0.017 0.000 1.131 141 H CB 0.865 30.621 29.762 -0.010 0.000 1.849 141 H HN 0.201 nan 8.280 nan 0.000 0.555 142 V N 2.317 122.286 119.914 0.092 0.000 2.470 142 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 142 V C 1.315 177.451 176.094 0.070 0.000 1.040 142 V CA 0.771 63.087 62.300 0.028 0.000 1.008 142 V CB 1.014 32.874 31.823 0.063 0.000 0.990 142 V HN 0.927 nan 8.190 nan 0.000 0.477 143 S N 3.101 118.779 115.700 -0.037 0.000 2.554 143 S HA 0.677 5.147 4.470 -0.000 0.000 0.226 143 S C 0.222 174.836 174.600 0.022 0.000 0.980 143 S CA 0.269 58.486 58.200 0.030 0.000 0.939 143 S CB 0.398 63.547 63.200 -0.084 0.000 0.832 143 S HN 1.499 nan 8.310 nan 0.000 0.486 144 A N -0.611 122.217 122.820 0.013 0.000 2.601 144 A HA 0.635 4.955 4.320 -0.000 0.000 0.303 144 A C 0.158 177.749 177.584 0.012 0.000 1.004 144 A CA -0.122 51.922 52.037 0.012 0.000 0.742 144 A CB -0.065 18.936 19.000 0.002 0.000 1.250 144 A HN 1.900 nan 8.150 nan 0.000 0.406 145 G N 0.378 109.188 108.800 0.015 0.000 2.661 145 G HA2 0.420 4.380 3.960 -0.000 0.000 0.685 145 G HA3 0.420 4.380 3.960 -0.000 0.000 0.685 145 G C -0.442 174.472 174.900 0.023 0.000 1.298 145 G CA -0.020 45.091 45.100 0.017 0.000 0.855 145 G HN 2.117 nan 8.290 nan 0.000 0.560 146 K N 1.021 121.436 120.400 0.024 0.000 2.294 146 K HA 0.191 4.511 4.320 -0.000 0.000 0.288 146 K C 0.689 177.310 176.600 0.035 0.000 1.072 146 K CA -0.249 56.055 56.287 0.028 0.000 0.960 146 K CB -0.116 32.400 32.500 0.028 0.000 1.043 146 K HN 0.624 nan 8.250 nan 0.000 0.455 147 N N 6.125 124.847 118.700 0.037 0.000 2.440 147 N HA -0.013 4.727 4.740 -0.000 0.000 0.265 147 N C -1.779 173.759 175.510 0.047 0.000 1.239 147 N CA -1.148 51.928 53.050 0.044 0.000 0.909 147 N CB 0.949 39.463 38.487 0.045 0.000 1.066 147 N HN 0.472 nan 8.380 nan 0.000 0.474 148 P HA 0.102 nan 4.420 nan 0.000 0.255 148 P C 0.438 177.775 177.300 0.062 0.000 1.248 148 P CA 0.146 63.282 63.100 0.060 0.000 0.807 148 P CB 0.284 32.027 31.700 0.071 0.000 1.150 149 I N 0.263 120.870 120.570 0.061 0.000 2.752 149 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 149 I C 1.759 177.903 176.117 0.046 0.000 1.188 149 I CA 1.111 62.446 61.300 0.058 0.000 1.427 149 I CB -0.281 37.752 38.000 0.055 0.000 1.365 149 I HN 0.133 nan 8.210 nan 0.000 0.585 150 G N 5.181 114.007 108.800 0.043 0.000 2.284 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 150 G C 0.316 175.234 174.900 0.029 0.000 0.997 150 G CA -0.278 44.841 45.100 0.032 0.000 0.621 150 G HN 0.480 nan 8.290 nan 0.000 0.534 151 L N 3.005 124.250 121.223 0.037 0.000 2.416 151 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 151 L C -1.322 175.568 176.870 0.032 0.000 1.161 151 L CA -1.632 53.229 54.840 0.035 0.000 0.845 151 L CB 0.634 42.719 42.059 0.044 0.000 1.119 151 L HN 0.059 nan 8.230 nan 0.000 0.464 152 P HA 0.069 nan 4.420 nan 0.000 0.276 152 P C -0.726 176.583 177.300 0.015 0.000 1.235 152 P CA -0.238 62.866 63.100 0.007 0.000 0.772 152 P CB 1.229 32.929 31.700 0.000 0.000 0.871 153 V N 5.284 125.187 119.914 -0.019 0.000 2.406 153 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 153 V C 0.995 177.053 176.094 -0.061 0.000 1.043 153 V CA -0.261 62.031 62.300 -0.014 0.000 0.915 153 V CB 0.390 32.175 31.823 -0.063 0.000 0.988 153 V HN 0.551 nan 8.190 nan 0.000 0.466 154 R N 3.310 123.854 120.500 0.074 0.000 2.387 154 R HA 0.635 4.975 4.340 -0.000 0.000 0.314 154 R C 0.452 176.895 176.300 0.239 0.000 0.958 154 R CA -0.276 55.897 56.100 0.122 0.000 0.846 154 R CB 1.585 31.998 30.300 0.187 0.000 1.147 154 R HN 0.846 nan 8.270 nan 0.000 0.447 155 G N 0.992 109.937 108.800 0.242 0.000 2.508 155 G HA2 0.043 4.003 3.960 -0.000 0.000 0.278 155 G HA3 0.043 4.003 3.960 -0.000 0.000 0.278 155 G C 0.973 175.997 174.900 0.206 0.000 1.389 155 G CA -0.155 45.159 45.100 0.357 0.000 1.050 155 G HN 0.936 nan 8.290 nan 0.000 0.522 156 C N -1.213 118.171 119.300 0.140 0.000 2.481 156 C HA 0.113 4.573 4.460 -0.000 0.000 0.275 156 C C 1.644 176.717 174.990 0.138 0.000 1.419 156 C CA 0.862 59.949 59.018 0.114 0.000 1.773 156 C CB -0.822 26.946 27.740 0.045 0.000 1.862 156 C HN 0.617 nan 8.230 nan 0.000 0.530 157 D N 0.537 121.016 120.400 0.131 0.000 2.340 157 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 157 D C 1.198 177.558 176.300 0.100 0.000 1.039 157 D CA 0.098 54.158 54.000 0.101 0.000 0.866 157 D CB -0.548 40.306 40.800 0.091 0.000 0.913 157 D HN 0.643 nan 8.370 nan 0.000 0.523 158 L N -1.112 120.192 121.223 0.136 0.000 4.406 158 L HA -0.208 4.132 4.340 -0.000 0.000 0.406 158 L C -0.124 176.792 176.870 0.077 0.000 1.133 158 L CA 0.301 55.210 54.840 0.116 0.000 0.974 158 L CB -1.598 40.504 42.059 0.071 0.000 2.152 158 L HN 0.036 nan 8.230 nan 0.000 0.736 159 E N 0.606 120.850 120.200 0.074 0.000 2.222 159 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 159 E C 0.159 176.754 176.600 -0.008 0.000 0.982 159 E CA -0.656 55.763 56.400 0.031 0.000 0.842 159 E CB 1.031 30.749 29.700 0.029 0.000 1.144 159 E HN 0.089 nan 8.360 nan 0.000 0.397 160 I N 1.854 122.400 120.570 -0.040 0.000 2.779 160 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 160 I C 0.762 176.765 176.117 -0.189 0.000 1.134 160 I CA 0.267 61.511 61.300 -0.094 0.000 1.398 160 I CB 0.876 38.838 38.000 -0.064 0.000 1.404 160 I HN 0.695 nan 8.210 nan 0.000 0.587 161 A N 2.912 125.531 122.820 -0.334 0.000 2.530 161 A HA 0.633 4.953 4.320 -0.000 0.000 0.214 161 A C 0.624 178.000 177.584 -0.347 0.000 1.352 161 A CA 0.560 52.319 52.037 -0.462 0.000 1.035 161 A CB 0.516 18.861 19.000 -1.092 0.000 1.296 161 A HN 0.933 nan 8.150 nan 0.000 0.563 162 G N -0.177 108.466 108.800 -0.262 0.000 2.364 162 G HA2 0.495 4.455 3.960 -0.000 0.000 0.286 162 G HA3 0.495 4.455 3.960 -0.000 0.000 0.286 162 G C -1.688 173.161 174.900 -0.085 0.000 1.241 162 G CA -0.011 45.007 45.100 -0.137 0.000 0.887 162 G HN 0.670 nan 8.290 nan 0.000 0.484 163 K N -1.425 118.956 120.400 -0.031 0.000 2.522 163 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 163 K C -1.228 175.393 176.600 0.034 0.000 1.006 163 K CA -1.016 55.271 56.287 0.001 0.000 0.890 163 K CB 2.063 34.564 32.500 0.002 0.000 1.475 163 K HN 0.445 nan 8.250 nan 0.000 0.441 164 V N 1.849 121.793 119.914 0.050 0.000 2.498 164 V HA 0.134 4.254 4.120 -0.000 0.000 0.279 164 V C 0.768 176.904 176.094 0.069 0.000 1.048 164 V CA -0.323 62.022 62.300 0.075 0.000 0.967 164 V CB 1.022 32.895 31.823 0.082 0.000 0.988 164 V HN 0.772 nan 8.190 nan 0.000 0.473 165 V N -0.191 119.774 119.914 0.085 0.000 3.548 165 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 165 V C 0.089 176.230 176.094 0.078 0.000 1.446 165 V CA 0.349 62.691 62.300 0.070 0.000 1.023 165 V CB 0.509 32.369 31.823 0.062 0.000 0.820 165 V HN 0.815 nan 8.190 nan 0.000 0.438 166 D N -1.205 119.266 120.400 0.119 0.000 2.742 166 D HA 0.563 5.203 4.640 -0.000 0.000 0.262 166 D C -1.654 174.772 176.300 0.209 0.000 1.240 166 D CA -0.346 53.723 54.000 0.115 0.000 0.752 166 D CB 2.057 42.886 40.800 0.050 0.000 1.290 166 D HN 0.153 nan 8.370 nan 0.000 0.420 167 I N 1.391 122.074 120.570 0.189 0.000 2.509 167 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 167 I C -0.809 175.498 176.117 0.316 0.000 1.020 167 I CA -0.752 60.715 61.300 0.278 0.000 1.088 167 I CB 1.472 39.583 38.000 0.184 0.000 1.267 167 I HN 0.282 nan 8.210 nan 0.000 0.430 168 W N 5.884 127.265 121.300 0.136 0.000 2.496 168 W HA 0.640 5.300 4.660 -0.000 0.000 0.327 168 W C -0.315 176.277 176.519 0.122 0.000 1.086 168 W CA -0.750 56.673 57.345 0.130 0.000 1.222 168 W CB 1.446 31.020 29.460 0.190 0.000 1.304 168 W HN 0.181 nan 8.180 nan 0.000 0.547 169 V N 0.244 120.313 119.914 0.260 0.000 2.876 169 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 169 V C -0.601 175.569 176.094 0.128 0.000 1.085 169 V CA -1.005 61.408 62.300 0.189 0.000 0.945 169 V CB 2.196 34.156 31.823 0.228 0.000 1.017 169 V HN 0.540 nan 8.190 nan 0.000 0.428 170 D N 4.265 124.746 120.400 0.135 0.000 2.498 170 D HA 0.116 4.756 4.640 -0.000 0.000 0.229 170 D C 1.533 177.901 176.300 0.114 0.000 1.188 170 D CA -0.230 53.833 54.000 0.105 0.000 1.028 170 D CB 0.425 41.278 40.800 0.088 0.000 1.087 170 D HN 0.525 nan 8.370 nan 0.000 0.510 171 I N 4.456 125.034 120.570 0.013 0.000 2.181 171 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 171 I C -0.395 175.835 176.117 0.187 0.000 1.006 171 I CA 1.633 62.911 61.300 -0.037 0.000 1.284 171 I CB -2.612 35.294 38.000 -0.157 0.000 0.990 171 I HN 0.430 nan 8.210 nan 0.000 0.408 172 P HA -0.159 nan 4.420 nan 0.000 0.214 172 P C 1.224 178.592 177.300 0.114 0.000 1.162 172 P CA 1.506 64.678 63.100 0.120 0.000 0.874 172 P CB -0.131 31.611 31.700 0.070 0.000 0.784 173 E N -0.014 120.243 120.200 0.096 0.000 2.403 173 E HA 0.015 4.365 4.350 -0.000 0.000 0.187 173 E C -0.127 176.527 176.600 0.089 0.000 1.073 173 E CA -0.190 56.254 56.400 0.073 0.000 0.888 173 E CB -0.413 29.317 29.700 0.050 0.000 1.035 173 E HN 0.281 nan 8.360 nan 0.000 0.471 174 Q N 0.409 120.304 119.800 0.157 0.000 2.355 174 Q HA -0.230 4.110 4.340 -0.000 0.000 0.359 174 Q C -0.415 175.645 176.000 0.100 0.000 1.244 174 Q CA 0.848 56.758 55.803 0.178 0.000 1.142 174 Q CB -1.099 27.652 28.738 0.022 0.000 1.280 174 Q HN 0.393 nan 8.270 nan 0.000 0.300 175 M N -0.109 119.568 119.600 0.127 0.000 2.569 175 M HA 0.617 5.097 4.480 -0.000 0.000 0.279 175 M C -1.738 174.609 176.300 0.079 0.000 1.253 175 M CA -0.457 54.884 55.300 0.068 0.000 0.867 175 M CB 2.216 34.839 32.600 0.037 0.000 1.727 175 M HN 0.303 nan 8.290 nan 0.000 0.467 176 A N 2.595 125.439 122.820 0.041 0.000 2.258 176 A HA 0.600 4.920 4.320 -0.000 0.000 0.316 176 A C -0.126 177.431 177.584 -0.046 0.000 1.279 176 A CA -0.554 51.508 52.037 0.041 0.000 0.876 176 A CB 0.432 19.461 19.000 0.049 0.000 1.170 176 A HN 1.032 nan 8.150 nan 0.000 0.520 177 R N 1.003 121.444 120.500 -0.099 0.000 2.307 177 R HA 0.346 4.686 4.340 -0.000 0.000 0.200 177 R C -1.023 174.769 176.300 -0.846 0.000 0.893 177 R CA 0.597 56.422 56.100 -0.457 0.000 1.042 177 R CB 0.500 30.476 30.300 -0.540 0.000 1.059 177 R HN 0.642 nan 8.270 nan 0.000 0.530 178 F N -0.716 119.274 119.950 0.065 0.000 2.686 178 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 178 F C -0.783 175.072 175.800 0.092 0.000 1.128 178 F CA -0.959 57.052 58.000 0.018 0.000 0.946 178 F CB 1.502 40.419 39.000 -0.139 0.000 1.336 178 F HN -0.330 nan 8.300 nan 0.000 0.457 179 L N 1.776 123.183 121.223 0.306 0.000 2.433 179 L HA 0.292 4.632 4.340 -0.000 0.000 0.256 179 L C -0.345 176.643 176.870 0.197 0.000 1.063 179 L CA -0.328 54.654 54.840 0.236 0.000 0.922 179 L CB 1.310 43.473 42.059 0.174 0.000 1.238 179 L HN 0.646 nan 8.230 nan 0.000 0.466 180 E N 1.989 122.349 120.200 0.266 0.000 2.606 180 E HA 0.050 4.400 4.350 -0.000 0.000 0.248 180 E C -0.818 175.874 176.600 0.154 0.000 1.005 180 E CA 0.026 56.557 56.400 0.220 0.000 0.946 180 E CB 0.744 30.695 29.700 0.419 0.000 0.928 180 E HN 0.218 nan 8.360 nan 0.000 0.494 181 V N 5.076 125.055 119.914 0.109 0.000 2.370 181 V HA 0.152 4.272 4.120 -0.000 0.000 0.283 181 V C 0.129 176.262 176.094 0.066 0.000 1.023 181 V CA -0.560 61.797 62.300 0.095 0.000 0.857 181 V CB 1.425 33.328 31.823 0.132 0.000 0.985 181 V HN 0.643 nan 8.190 nan 0.000 0.443 182 E N 5.184 125.412 120.200 0.046 0.000 2.089 182 E HA 0.447 4.797 4.350 -0.000 0.000 0.284 182 E C -0.585 176.015 176.600 0.000 0.000 1.023 182 E CA -0.488 55.927 56.400 0.026 0.000 0.819 182 E CB 0.743 30.457 29.700 0.024 0.000 1.076 182 E HN 0.618 nan 8.360 nan 0.000 0.396 183 L N 3.704 124.927 121.223 -0.000 0.000 2.482 183 L HA 0.170 4.510 4.340 -0.000 0.000 0.242 183 L C 1.656 178.512 176.870 -0.023 0.000 1.210 183 L CA -0.572 54.256 54.840 -0.021 0.000 0.819 183 L CB 0.104 42.165 42.059 0.003 0.000 1.203 183 L HN 0.533 nan 8.230 nan 0.000 0.495 184 K N 1.110 121.491 120.400 -0.033 0.000 2.113 184 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 184 K C 1.095 177.688 176.600 -0.013 0.000 1.047 184 K CA 1.671 57.943 56.287 -0.025 0.000 0.928 184 K CB -0.206 32.279 32.500 -0.026 0.000 0.716 184 K HN 0.733 nan 8.250 nan 0.000 0.446 185 D N -1.197 119.199 120.400 -0.008 0.000 2.690 185 D HA 0.099 4.739 4.640 -0.000 0.000 0.236 185 D C 0.748 177.046 176.300 -0.003 0.000 1.218 185 D CA 0.467 54.465 54.000 -0.004 0.000 0.829 185 D CB -0.498 40.300 40.800 -0.002 0.000 1.009 185 D HN 0.353 nan 8.370 nan 0.000 0.482 186 G N 0.488 109.287 108.800 -0.002 0.000 2.186 186 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.266 186 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.266 186 G C 0.407 175.310 174.900 0.005 0.000 0.982 186 G CA 0.897 45.998 45.100 0.001 0.000 0.670 186 G HN 0.761 nan 8.290 nan 0.000 0.533 187 S N -0.619 115.083 115.700 0.003 0.000 2.638 187 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 187 S C -0.039 174.567 174.600 0.011 0.000 1.111 187 S CA 0.251 58.453 58.200 0.004 0.000 1.027 187 S CB 2.202 65.398 63.200 -0.005 0.000 1.064 187 S HN 1.297 nan 8.310 nan 0.000 0.525 188 T N -0.204 114.359 114.554 0.015 0.000 2.888 188 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 188 T C -0.708 173.987 174.700 -0.007 0.000 1.017 188 T CA -1.063 61.052 62.100 0.025 0.000 1.022 188 T CB 0.927 69.832 68.868 0.061 0.000 1.013 188 T HN 0.574 nan 8.240 nan 0.000 0.465 189 R N 1.859 122.356 120.500 -0.005 0.000 2.621 189 R HA 0.499 4.839 4.340 -0.000 0.000 0.292 189 R C -0.760 175.491 176.300 -0.082 0.000 0.969 189 R CA -0.814 55.252 56.100 -0.057 0.000 0.887 189 R CB 2.137 32.432 30.300 -0.008 0.000 1.180 189 R HN 0.693 nan 8.270 nan 0.000 0.450 190 L N 3.320 124.412 121.223 -0.218 0.000 2.334 190 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 190 L C -0.003 176.783 176.870 -0.140 0.000 1.075 190 L CA -0.572 54.087 54.840 -0.302 0.000 0.804 190 L CB 0.863 42.470 42.059 -0.754 0.000 1.174 190 L HN 0.288 nan 8.230 nan 0.000 0.438 191 L N 3.732 124.988 121.223 0.054 0.000 2.354 191 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 191 L C -2.382 174.727 176.870 0.399 0.000 1.005 191 L CA -1.811 53.127 54.840 0.164 0.000 0.819 191 L CB 2.985 45.123 42.059 0.131 0.000 1.311 191 L HN 0.307 nan 8.230 nan 0.000 0.423 192 P HA 0.142 nan 4.420 nan 0.000 0.273 192 P C 0.507 177.778 177.300 -0.049 0.000 1.428 192 P CA -0.373 62.779 63.100 0.087 0.000 0.995 192 P CB 0.862 32.624 31.700 0.102 0.000 1.286 193 M N 4.052 123.574 119.600 -0.130 0.000 2.907 193 M HA -0.371 4.109 4.480 -0.000 0.000 0.263 193 M C 1.341 177.606 176.300 -0.058 0.000 1.036 193 M CA 2.234 57.485 55.300 -0.081 0.000 1.047 193 M CB -1.391 31.125 32.600 -0.140 0.000 1.284 193 M HN 0.233 nan 8.290 nan 0.000 0.500 194 Q N -1.136 118.608 119.800 -0.093 0.000 2.585 194 Q HA -0.093 4.247 4.340 -0.000 0.000 0.219 194 Q C 0.699 176.680 176.000 -0.031 0.000 0.984 194 Q CA 1.055 56.823 55.803 -0.058 0.000 0.915 194 Q CB -0.344 28.353 28.738 -0.069 0.000 0.967 194 Q HN 0.526 nan 8.270 nan 0.000 0.530 195 M N -0.344 119.244 119.600 -0.021 0.000 2.504 195 M HA 0.217 4.697 4.480 -0.000 0.000 0.370 195 M C -0.526 175.771 176.300 -0.005 0.000 1.110 195 M CA -0.041 55.252 55.300 -0.011 0.000 0.938 195 M CB 0.855 33.452 32.600 -0.005 0.000 1.460 195 M HN 0.000 nan 8.290 nan 0.000 0.535 196 V N -1.403 118.516 119.914 0.008 0.000 3.074 196 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 196 V C -0.615 175.503 176.094 0.040 0.000 1.117 196 V CA -0.896 61.420 62.300 0.028 0.000 1.014 196 V CB 2.845 34.699 31.823 0.053 0.000 1.057 196 V HN 0.325 nan 8.190 nan 0.000 0.438 197 K N 2.272 122.713 120.400 0.070 0.000 2.752 197 K HA 0.536 4.856 4.320 -0.000 0.000 0.199 197 K C -1.132 175.527 176.600 0.099 0.000 1.069 197 K CA -0.491 55.847 56.287 0.086 0.000 1.033 197 K CB 1.411 33.981 32.500 0.118 0.000 1.229 197 K HN 0.748 nan 8.250 nan 0.000 0.572 198 V N 3.571 123.529 119.914 0.074 0.000 2.814 198 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 198 V C 0.417 176.548 176.094 0.061 0.000 1.089 198 V CA 0.629 62.971 62.300 0.069 0.000 1.212 198 V CB 0.839 32.695 31.823 0.054 0.000 0.912 198 V HN 0.784 nan 8.190 nan 0.000 0.497 199 Q N 2.065 121.898 119.800 0.056 0.000 3.252 199 Q HA 0.358 4.697 4.340 -0.000 0.000 0.324 199 Q C 1.329 177.347 176.000 0.031 0.000 0.963 199 Q CA -0.069 55.757 55.803 0.039 0.000 0.820 199 Q CB 1.224 29.982 28.738 0.034 0.000 1.497 199 Q HN 0.743 nan 8.270 nan 0.000 0.484 200 S N 0.131 115.844 115.700 0.021 0.000 2.371 200 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 200 S C 0.939 175.550 174.600 0.019 0.000 1.029 200 S CA 1.530 59.740 58.200 0.018 0.000 0.978 200 S CB -0.227 62.980 63.200 0.011 0.000 0.833 200 S HN 0.726 nan 8.310 nan 0.000 0.466 201 N N 1.215 119.926 118.700 0.018 0.000 2.194 201 N HA 0.179 4.919 4.740 -0.000 0.000 0.231 201 N C -0.031 175.493 175.510 0.023 0.000 1.247 201 N CA -0.416 52.644 53.050 0.017 0.000 0.884 201 N CB 0.540 39.032 38.487 0.009 0.000 1.146 201 N HN 0.756 nan 8.380 nan 0.000 0.516 202 R N -1.209 119.312 120.500 0.034 0.000 2.753 202 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 202 R C -2.279 174.068 176.300 0.078 0.000 1.034 202 R CA -0.698 55.432 56.100 0.050 0.000 0.869 202 R CB 0.522 30.849 30.300 0.045 0.000 1.264 202 R HN -0.194 nan 8.270 nan 0.000 0.481 203 V N 1.872 121.845 119.914 0.098 0.000 2.481 203 V HA 0.389 4.508 4.120 -0.000 0.000 0.286 203 V C -0.795 175.414 176.094 0.192 0.000 1.042 203 V CA -0.458 61.917 62.300 0.125 0.000 0.928 203 V CB 1.208 33.098 31.823 0.111 0.000 0.986 203 V HN 0.763 nan 8.190 nan 0.000 0.462 204 H N 3.033 122.148 119.070 0.074 0.000 2.727 204 H HA 0.609 5.165 4.556 -0.000 0.000 0.330 204 H C -1.186 174.199 175.328 0.095 0.000 0.986 204 H CA -0.466 55.633 56.048 0.084 0.000 1.251 204 H CB 1.697 31.494 29.762 0.059 0.000 1.493 204 H HN 0.370 nan 8.280 nan 0.000 0.515 205 V N 6.567 126.347 119.914 -0.224 0.000 2.328 205 V HA 0.113 4.233 4.120 -0.000 0.000 0.278 205 V C 1.256 177.129 176.094 -0.369 0.000 1.021 205 V CA -0.373 61.816 62.300 -0.186 0.000 0.838 205 V CB 1.047 32.875 31.823 0.009 0.000 0.999 205 V HN 0.947 nan 8.190 nan 0.000 0.447 206 N N 3.784 122.283 118.700 -0.335 0.000 2.135 206 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 206 N C 2.013 177.451 175.510 -0.120 0.000 1.027 206 N CA 1.193 54.106 53.050 -0.228 0.000 0.849 206 N CB 0.145 38.570 38.487 -0.104 0.000 1.002 206 N HN 0.785 nan 8.380 nan 0.000 0.425 207 A N 1.520 124.276 122.820 -0.108 0.000 1.869 207 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 207 A C 0.995 178.519 177.584 -0.100 0.000 1.203 207 A CA 1.260 53.242 52.037 -0.092 0.000 0.638 207 A CB -0.712 18.237 19.000 -0.084 0.000 0.831 207 A HN 0.268 nan 8.150 nan 0.000 0.450 208 L N -0.359 120.773 121.223 -0.151 0.000 2.334 208 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 208 L C 0.414 177.252 176.870 -0.053 0.000 1.020 208 L CA -0.612 54.124 54.840 -0.173 0.000 0.812 208 L CB 1.946 43.764 42.059 -0.402 0.000 1.264 208 L HN 0.367 nan 8.230 nan 0.000 0.439 209 S N -0.671 115.059 115.700 0.049 0.000 2.693 209 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 209 S C 1.136 175.977 174.600 0.403 0.000 1.192 209 S CA -0.156 58.156 58.200 0.187 0.000 0.994 209 S CB 1.573 64.847 63.200 0.123 0.000 1.012 209 S HN 0.772 nan 8.310 nan 0.000 0.550 210 S N 1.255 117.184 115.700 0.381 0.000 2.377 210 S HA -0.301 4.169 4.470 -0.000 0.000 0.224 210 S C 1.474 176.314 174.600 0.400 0.000 1.042 210 S CA 1.683 60.092 58.200 0.349 0.000 1.086 210 S CB -1.505 61.752 63.200 0.094 0.000 0.995 210 S HN 0.931 nan 8.310 nan 0.000 0.428 211 D N 1.790 122.325 120.400 0.226 0.000 2.411 211 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 211 D C 1.618 178.030 176.300 0.188 0.000 0.988 211 D CA 0.883 54.987 54.000 0.172 0.000 0.938 211 D CB -0.333 40.535 40.800 0.112 0.000 0.883 211 D HN 0.557 nan 8.370 nan 0.000 0.525 212 L N -1.767 119.595 121.223 0.232 0.000 2.638 212 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 212 L C 1.834 178.813 176.870 0.183 0.000 1.099 212 L CA -0.374 54.586 54.840 0.200 0.000 0.883 212 L CB -0.241 41.920 42.059 0.171 0.000 1.136 212 L HN -0.215 nan 8.230 nan 0.000 0.492 213 F N 1.609 121.605 119.950 0.078 0.000 2.115 213 F HA -0.336 4.191 4.527 -0.000 0.000 0.300 213 F C 2.641 178.420 175.800 -0.036 0.000 1.092 213 F CA 1.784 59.800 58.000 0.027 0.000 1.245 213 F CB -0.473 38.539 39.000 0.019 0.000 0.995 213 F HN 0.103 nan 8.300 nan 0.000 0.481 214 A N 0.226 123.147 122.820 0.169 0.000 1.865 214 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 214 A C 2.611 180.162 177.584 -0.054 0.000 1.191 214 A CA 1.870 53.938 52.037 0.052 0.000 0.623 214 A CB -1.696 17.337 19.000 0.055 0.000 0.826 214 A HN 0.412 nan 8.150 nan 0.000 0.444 215 G N 0.090 108.866 108.800 -0.041 0.000 2.550 215 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 215 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 215 G C 0.795 175.330 174.900 -0.608 0.000 1.113 215 G CA 0.799 45.808 45.100 -0.152 0.000 0.748 215 G HN 0.558 nan 8.290 nan 0.000 0.585 216 I N 2.501 122.621 120.570 -0.750 0.000 3.015 216 I HA -0.018 4.152 4.170 -0.000 0.000 0.309 216 I C -1.714 174.087 176.117 -0.526 0.000 1.229 216 I CA -1.212 59.568 61.300 -0.867 0.000 1.430 216 I CB 0.386 38.125 38.000 -0.435 0.000 1.347 216 I HN 0.027 nan 8.210 nan 0.000 0.544 217 P HA 0.010 nan 4.420 nan 0.000 0.270 217 P C -0.243 176.898 177.300 -0.265 0.000 1.227 217 P CA -0.047 62.859 63.100 -0.324 0.000 0.788 217 P CB 0.433 31.942 31.700 -0.318 0.000 0.926 218 T N -1.586 112.841 114.554 -0.212 0.000 2.949 218 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 218 T C 0.228 174.820 174.700 -0.181 0.000 1.034 218 T CA -0.948 61.044 62.100 -0.180 0.000 1.018 218 T CB 0.651 69.443 68.868 -0.126 0.000 1.135 218 T HN 0.356 nan 8.240 nan 0.000 0.532 219 I N -0.548 119.925 120.570 -0.162 0.000 2.498 219 I HA 0.501 4.671 4.170 -0.000 0.000 0.301 219 I C 1.127 177.191 176.117 -0.089 0.000 0.984 219 I CA -1.307 59.905 61.300 -0.147 0.000 1.204 219 I CB 1.906 39.806 38.000 -0.167 0.000 1.362 219 I HN 0.884 nan 8.210 nan 0.000 0.471 220 K N 2.614 122.970 120.400 -0.073 0.000 2.067 220 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 220 K C 0.942 177.531 176.600 -0.018 0.000 1.048 220 K CA 0.368 56.627 56.287 -0.045 0.000 0.954 220 K CB -0.215 32.258 32.500 -0.044 0.000 0.737 220 K HN 0.531 nan 8.250 nan 0.000 0.444 221 S N 1.964 117.662 115.700 -0.003 0.000 2.554 221 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 221 S C -1.925 172.724 174.600 0.083 0.000 1.242 221 S CA -1.877 56.342 58.200 0.032 0.000 1.051 221 S CB 1.324 64.548 63.200 0.039 0.000 0.986 221 S HN 0.148 nan 8.310 nan 0.000 0.502 222 P HA 0.138 nan 4.420 nan 0.000 0.257 222 P C 0.514 177.962 177.300 0.246 0.000 1.241 222 P CA 0.304 63.510 63.100 0.178 0.000 0.816 222 P CB 0.078 31.830 31.700 0.086 0.000 1.150 223 T N -3.100 111.544 114.554 0.150 0.000 3.084 223 T HA 0.289 4.639 4.350 -0.000 0.000 0.270 223 T C 0.247 175.010 174.700 0.106 0.000 1.008 223 T CA -0.341 61.748 62.100 -0.018 0.000 0.900 223 T CB -0.059 68.767 68.868 -0.069 0.000 1.084 223 T HN 0.295 nan 8.240 nan 0.000 0.538 224 E N -0.092 120.317 120.200 0.348 0.000 2.429 224 E HA 0.632 4.982 4.350 -0.000 0.000 0.280 224 E C -1.955 174.772 176.600 0.212 0.000 1.068 224 E CA -1.366 55.225 56.400 0.320 0.000 0.837 224 E CB 1.836 31.615 29.700 0.132 0.000 1.357 224 E HN 0.020 nan 8.360 nan 0.000 0.455 225 V N 0.073 120.038 119.914 0.086 0.000 2.733 225 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 225 V C -0.065 176.000 176.094 -0.047 0.000 1.084 225 V CA -0.609 61.640 62.300 -0.085 0.000 0.905 225 V CB 1.444 33.093 31.823 -0.291 0.000 1.010 225 V HN 0.913 nan 8.190 nan 0.000 0.424 226 T N 1.629 116.145 114.554 -0.064 0.000 2.913 226 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 226 T C 1.233 175.911 174.700 -0.037 0.000 1.008 226 T CA -0.461 61.618 62.100 -0.034 0.000 1.067 226 T CB 0.994 69.841 68.868 -0.034 0.000 0.996 226 T HN 0.454 nan 8.240 nan 0.000 0.513 227 L N 1.807 123.029 121.223 -0.003 0.000 1.965 227 L HA -0.155 4.185 4.340 -0.000 0.000 0.226 227 L C 2.712 179.581 176.870 -0.002 0.000 1.083 227 L CA 1.743 56.591 54.840 0.013 0.000 0.790 227 L CB -1.026 41.049 42.059 0.027 0.000 0.898 227 L HN 0.674 nan 8.230 nan 0.000 0.439 228 L N -0.067 121.155 121.223 -0.002 0.000 2.085 228 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 228 L C 2.452 179.272 176.870 -0.085 0.000 1.080 228 L CA 1.933 56.764 54.840 -0.015 0.000 0.776 228 L CB -0.630 41.412 42.059 -0.028 0.000 0.891 228 L HN 0.288 nan 8.230 nan 0.000 0.437 229 E N -0.661 119.473 120.200 -0.111 0.000 2.031 229 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 229 E C 2.022 178.520 176.600 -0.170 0.000 0.994 229 E CA 1.480 57.775 56.400 -0.175 0.000 0.800 229 E CB -0.236 29.353 29.700 -0.186 0.000 0.752 229 E HN 0.655 nan 8.360 nan 0.000 0.447 230 E N 0.977 121.104 120.200 -0.122 0.000 2.035 230 E HA -0.252 4.098 4.350 -0.000 0.000 0.204 230 E C 1.867 178.465 176.600 -0.003 0.000 1.025 230 E CA 1.778 58.137 56.400 -0.069 0.000 0.835 230 E CB -0.198 29.537 29.700 0.059 0.000 0.764 230 E HN 0.194 nan 8.360 nan 0.000 0.457 231 D N 0.492 120.915 120.400 0.039 0.000 2.177 231 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 231 D C 1.801 178.166 176.300 0.109 0.000 1.002 231 D CA 1.498 55.562 54.000 0.105 0.000 0.845 231 D CB -0.232 40.667 40.800 0.164 0.000 0.960 231 D HN 0.085 nan 8.370 nan 0.000 0.447 232 K N -0.104 120.286 120.400 -0.017 0.000 2.089 232 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 232 K C 2.199 178.775 176.600 -0.041 0.000 1.048 232 K CA 1.206 57.389 56.287 -0.174 0.000 0.926 232 K CB -0.316 31.882 32.500 -0.505 0.000 0.714 232 K HN 0.285 nan 8.250 nan 0.000 0.448 233 I N 0.697 121.220 120.570 -0.078 0.000 2.055 233 I HA -0.352 3.818 4.170 -0.000 0.000 0.228 233 I C 2.529 178.695 176.117 0.080 0.000 1.050 233 I CA 1.073 62.339 61.300 -0.057 0.000 1.326 233 I CB -1.069 36.839 38.000 -0.154 0.000 1.077 233 I HN 0.209 nan 8.210 nan 0.000 0.392 234 C N 1.708 121.067 119.300 0.099 0.000 2.326 234 C HA -0.254 4.206 4.460 -0.000 0.000 0.269 234 C C 2.996 178.064 174.990 0.131 0.000 1.140 234 C CA 1.129 60.223 59.018 0.128 0.000 1.798 234 C CB -2.203 25.615 27.740 0.131 0.000 2.053 234 C HN 0.814 nan 8.230 nan 0.000 0.438 235 G N -1.008 107.885 108.800 0.155 0.000 2.586 235 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 235 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 235 G C 1.315 176.329 174.900 0.190 0.000 1.216 235 G CA 1.478 46.687 45.100 0.181 0.000 0.786 235 G HN 0.625 nan 8.290 nan 0.000 0.583 236 Y N 1.583 121.939 120.300 0.094 0.000 2.040 236 Y HA -0.276 4.274 4.550 -0.000 0.000 0.275 236 Y C 2.964 178.883 175.900 0.031 0.000 1.171 236 Y CA 2.339 60.477 58.100 0.065 0.000 1.123 236 Y CB -0.712 37.752 38.460 0.007 0.000 0.963 236 Y HN 0.061 nan 8.280 nan 0.000 0.493 237 V N 0.918 121.000 119.914 0.280 0.000 2.233 237 V HA -0.437 3.683 4.120 -0.000 0.000 0.252 237 V C 2.707 178.812 176.094 0.019 0.000 1.063 237 V CA 2.316 64.695 62.300 0.132 0.000 1.032 237 V CB -2.099 29.781 31.823 0.095 0.000 0.645 237 V HN 0.635 nan 8.190 nan 0.000 0.446 238 A N 0.874 123.715 122.820 0.034 0.000 1.848 238 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 238 A C 2.555 180.122 177.584 -0.027 0.000 1.220 238 A CA 2.744 54.783 52.037 0.004 0.000 0.645 238 A CB -1.767 17.248 19.000 0.026 0.000 0.842 238 A HN 0.715 nan 8.150 nan 0.000 0.451 239 G N -0.905 107.896 108.800 0.002 0.000 2.785 239 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 239 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 239 G C 1.558 176.449 174.900 -0.014 0.000 1.093 239 G CA 1.678 46.806 45.100 0.047 0.000 0.740 239 G HN 1.064 nan 8.290 nan 0.000 0.629 240 G N 0.844 109.590 108.800 -0.091 0.000 2.469 240 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 240 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 240 G C 1.754 176.594 174.900 -0.100 0.000 1.150 240 G CA 0.837 45.877 45.100 -0.101 0.000 0.763 240 G HN 0.480 nan 8.290 nan 0.000 0.561 241 L N -0.648 120.510 121.223 -0.109 0.000 2.137 241 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 241 L C 2.777 179.545 176.870 -0.169 0.000 1.085 241 L CA 1.628 56.397 54.840 -0.117 0.000 0.760 241 L CB -0.185 41.812 42.059 -0.103 0.000 0.893 241 L HN 0.372 nan 8.230 nan 0.000 0.434 242 M N -2.791 116.630 119.600 -0.298 0.000 2.538 242 M HA -0.014 4.466 4.480 -0.000 0.000 0.259 242 M C 1.443 177.465 176.300 -0.463 0.000 1.217 242 M CA 0.595 55.633 55.300 -0.437 0.000 1.131 242 M CB 0.556 32.768 32.600 -0.646 0.000 1.382 242 M HN 0.040 nan 8.290 nan 0.000 0.520 243 Y N -0.364 119.895 120.300 -0.068 0.000 2.510 243 Y HA 0.367 4.917 4.550 -0.000 0.000 0.273 243 Y C 2.182 178.047 175.900 -0.058 0.000 1.119 243 Y CA 0.689 58.750 58.100 -0.066 0.000 1.286 243 Y CB -0.346 38.059 38.460 -0.091 0.000 1.061 243 Y HN 0.301 nan 8.280 nan 0.000 0.542 244 A N -0.325 122.515 122.820 0.033 0.000 2.308 244 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 244 A C 2.151 179.738 177.584 0.004 0.000 1.216 244 A CA 0.679 52.725 52.037 0.015 0.000 0.864 244 A CB -0.634 18.357 19.000 -0.015 0.000 0.902 244 A HN 0.265 nan 8.150 nan 0.000 0.499 245 A N 1.142 123.954 122.820 -0.014 0.000 2.019 245 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 245 A C -0.271 177.316 177.584 0.005 0.000 1.164 245 A CA 1.370 53.398 52.037 -0.015 0.000 0.644 245 A CB -1.257 17.718 19.000 -0.041 0.000 0.805 245 A HN 0.417 nan 8.150 nan 0.000 0.449 246 P HA 0.039 nan 4.420 nan 0.000 0.247 246 P C 0.531 177.847 177.300 0.027 0.000 1.225 246 P CA 0.936 64.049 63.100 0.022 0.000 0.768 246 P CB 0.165 31.882 31.700 0.029 0.000 1.020 247 K N -2.205 118.213 120.400 0.030 0.000 2.544 247 K HA 0.143 4.463 4.320 -0.000 0.000 0.213 247 K C 1.078 177.704 176.600 0.043 0.000 1.392 247 K CA -0.339 55.971 56.287 0.039 0.000 0.980 247 K CB 0.849 33.378 32.500 0.048 0.000 1.177 247 K HN -0.026 nan 8.250 nan 0.000 0.570 248 R N 0.000 120.521 120.500 0.035 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.124 56.100 0.039 0.000 0.921 248 R CB 0.000 30.314 30.300 0.024 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535