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 2ux3_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS V 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 0.000 176.312 176.300 0.020 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 3.795 125.030 121.223 0.020 0.000 2.079 12 L HA 0.111 4.451 4.340 0.000 0.000 0.210 12 L C 2.185 179.077 176.870 0.038 0.000 1.081 12 L CA 2.628 57.484 54.840 0.027 0.000 0.752 12 L CB -0.407 41.663 42.059 0.018 0.000 0.896 12 L HN 0.681 nan 8.230 nan 0.000 0.433 13 A N -2.238 120.603 122.820 0.035 0.000 1.968 13 A HA -0.126 4.194 4.320 0.000 0.000 0.217 13 A C 2.421 180.048 177.584 0.071 0.000 1.169 13 A CA 1.623 53.685 52.037 0.042 0.000 0.638 13 A CB -0.654 18.363 19.000 0.030 0.000 0.812 13 A HN 0.439 nan 8.150 nan 0.000 0.446 14 S N -0.521 115.221 115.700 0.070 0.000 2.368 14 S HA -0.130 4.340 4.470 0.000 0.000 0.225 14 S C 1.886 176.570 174.600 0.140 0.000 1.030 14 S CA 1.445 59.702 58.200 0.096 0.000 0.999 14 S CB -0.386 62.845 63.200 0.052 0.000 0.844 14 S HN 0.529 nan 8.310 nan 0.000 0.459 15 L N 1.829 123.116 121.223 0.108 0.000 2.046 15 L HA -0.034 4.306 4.340 0.000 0.000 0.208 15 L C 2.313 179.305 176.870 0.203 0.000 1.077 15 L CA 1.960 56.890 54.840 0.149 0.000 0.747 15 L CB -0.902 41.211 42.059 0.090 0.000 0.896 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 A N -0.552 122.351 122.820 0.139 0.000 1.902 16 A HA -0.229 4.091 4.320 0.000 0.000 0.217 16 A C 2.276 179.964 177.584 0.173 0.000 1.181 16 A CA 2.124 54.234 52.037 0.122 0.000 0.623 16 A CB -0.942 18.095 19.000 0.062 0.000 0.818 16 A HN 0.489 nan 8.150 nan 0.000 0.443 17 I N -1.943 118.744 120.570 0.196 0.000 2.353 17 I HA -0.143 4.027 4.170 0.000 0.000 0.248 17 I C 2.190 178.558 176.117 0.419 0.000 1.119 17 I CA 1.294 62.743 61.300 0.249 0.000 1.417 17 I CB -0.476 37.664 38.000 0.235 0.000 1.078 17 I HN 0.499 nan 8.210 nan 0.000 0.421 18 Y N 0.579 121.042 120.300 0.272 0.000 2.145 18 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 18 Y C 2.599 178.652 175.900 0.256 0.000 1.145 18 Y CA 2.082 60.347 58.100 0.276 0.000 1.148 18 Y CB -0.593 37.965 38.460 0.162 0.000 0.981 18 Y HN 0.145 nan 8.280 nan 0.000 0.507 19 S N 0.351 116.170 115.700 0.198 0.000 2.370 19 S HA -0.217 4.253 4.470 0.000 0.000 0.226 19 S C 1.766 176.411 174.600 0.075 0.000 1.033 19 S CA 1.473 59.720 58.200 0.078 0.000 1.011 19 S CB -0.891 62.390 63.200 0.135 0.000 0.852 19 S HN 0.613 nan 8.310 nan 0.000 0.457 20 F N 0.788 120.743 119.950 0.008 0.000 2.134 20 F HA -0.112 4.415 4.527 0.000 0.000 0.299 20 F C 1.766 177.550 175.800 -0.027 0.000 1.097 20 F CA 1.258 59.233 58.000 -0.041 0.000 1.264 20 F CB -0.409 38.477 39.000 -0.188 0.000 1.001 20 F HN 0.228 nan 8.300 nan 0.000 0.479 21 W N 0.459 121.817 121.300 0.097 0.000 2.374 21 W HA -0.151 4.509 4.660 -0.000 0.000 0.288 21 W C 2.303 178.724 176.519 -0.163 0.000 1.218 21 W CA 1.160 58.491 57.345 -0.023 0.000 1.245 21 W CB -0.408 29.064 29.460 0.021 0.000 1.126 21 W HN 0.026 nan 8.180 nan 0.000 0.545 22 I N -0.975 119.591 120.570 -0.007 0.000 2.163 22 I HA -0.309 3.861 4.170 0.000 0.000 0.240 22 I C 2.322 178.387 176.117 -0.088 0.000 1.081 22 I CA 1.309 62.556 61.300 -0.088 0.000 1.353 22 I CB -0.812 37.083 38.000 -0.174 0.000 1.054 22 I HN -0.067 nan 8.210 nan 0.000 0.407 23 F N 1.510 121.314 119.950 -0.243 0.000 2.087 23 F HA -0.315 4.212 4.527 0.000 0.000 0.299 23 F C 2.187 177.792 175.800 -0.325 0.000 1.100 23 F CA 1.826 59.653 58.000 -0.289 0.000 1.226 23 F CB -0.429 38.350 39.000 -0.368 0.000 0.983 23 F HN -0.026 nan 8.300 nan 0.000 0.479 24 L N 0.857 121.713 121.223 -0.611 0.000 2.083 24 L HA -0.029 4.311 4.340 0.000 0.000 0.209 24 L C 2.462 179.158 176.870 -0.290 0.000 1.083 24 L CA 1.979 56.463 54.840 -0.593 0.000 0.752 24 L CB -1.425 40.354 42.059 -0.468 0.000 0.899 24 L HN 0.240 nan 8.230 nan 0.000 0.433 25 A N -0.666 122.075 122.820 -0.132 0.000 1.902 25 A HA -0.052 4.268 4.320 0.000 0.000 0.217 25 A C 2.353 179.912 177.584 -0.041 0.000 1.181 25 A CA 1.465 53.485 52.037 -0.028 0.000 0.623 25 A CB -1.538 17.465 19.000 0.005 0.000 0.818 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 G N -0.210 108.510 108.800 -0.133 0.000 2.418 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 26 G C 1.499 176.353 174.900 -0.077 0.000 1.158 26 G CA 1.233 46.279 45.100 -0.090 0.000 0.771 26 G HN 0.492 nan 8.290 nan 0.000 0.545 27 L N 0.609 121.622 121.223 -0.350 0.000 2.017 27 L HA 0.087 4.427 4.340 0.000 0.000 0.208 27 L C 2.656 179.502 176.870 -0.040 0.000 1.073 27 L CA 1.391 56.050 54.840 -0.300 0.000 0.745 27 L CB -0.367 41.289 42.059 -0.673 0.000 0.894 27 L HN 0.253 nan 8.230 nan 0.000 0.432 28 I N -1.736 118.805 120.570 -0.048 0.000 2.286 28 I HA -0.325 3.845 4.170 0.000 0.000 0.248 28 I C 2.321 178.458 176.117 0.032 0.000 1.115 28 I CA 1.454 62.754 61.300 0.000 0.000 1.392 28 I CB -0.413 37.610 38.000 0.040 0.000 1.065 28 I HN 0.348 nan 8.210 nan 0.000 0.418 29 Y N 0.827 121.148 120.300 0.034 0.000 2.097 29 Y HA -0.407 4.143 4.550 0.000 0.000 0.282 29 Y C 2.633 178.551 175.900 0.029 0.000 1.152 29 Y CA 2.089 60.260 58.100 0.117 0.000 1.136 29 Y CB -0.816 37.728 38.460 0.140 0.000 0.975 29 Y HN 0.248 nan 8.280 nan 0.000 0.498 30 Y N 0.201 120.494 120.300 -0.011 0.000 2.114 30 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 30 Y C 2.061 177.850 175.900 -0.184 0.000 1.165 30 Y CA 2.166 60.203 58.100 -0.106 0.000 1.148 30 Y CB -0.730 37.704 38.460 -0.043 0.000 0.972 30 Y HN 0.198 nan 8.280 nan 0.000 0.504 31 L N -0.135 120.920 121.223 -0.280 0.000 2.017 31 L HA -0.222 4.118 4.340 0.000 0.000 0.208 31 L C 2.635 179.247 176.870 -0.429 0.000 1.073 31 L CA 1.682 56.298 54.840 -0.373 0.000 0.745 31 L CB -0.678 41.288 42.059 -0.155 0.000 0.894 31 L HN 0.244 nan 8.230 nan 0.000 0.432 32 Q N 0.122 119.637 119.800 -0.475 0.000 2.084 32 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 32 Q C 2.234 177.847 176.000 -0.645 0.000 0.978 32 Q CA 2.601 58.010 55.803 -0.657 0.000 0.844 32 Q CB -0.510 27.523 28.738 -1.174 0.000 0.898 32 Q HN 0.609 nan 8.270 nan 0.000 0.426 33 T N -1.752 112.424 114.554 -0.629 0.000 2.777 33 T HA -0.086 4.264 4.350 0.000 0.000 0.266 33 T C 1.535 175.980 174.700 -0.425 0.000 1.040 33 T CA 1.099 62.892 62.100 -0.511 0.000 1.141 33 T CB -0.325 68.251 68.868 -0.487 0.000 0.868 33 T HN 0.153 nan 8.240 nan 0.000 0.444 34 E N 1.957 121.867 120.200 -0.482 0.000 2.130 34 E HA -0.104 4.246 4.350 0.000 0.000 0.196 34 E C 1.882 178.311 176.600 -0.285 0.000 0.998 34 E CA 0.879 57.036 56.400 -0.405 0.000 0.806 34 E CB -0.516 28.846 29.700 -0.563 0.000 0.738 34 E HN 0.613 nan 8.360 nan 0.000 0.459 35 N N -0.133 118.381 118.700 -0.310 0.000 2.449 35 N HA 0.022 4.762 4.740 0.000 0.000 0.191 35 N C 0.746 176.127 175.510 -0.214 0.000 1.161 35 N CA 0.208 53.126 53.050 -0.219 0.000 0.863 35 N CB 0.117 38.484 38.487 -0.200 0.000 0.980 35 N HN 0.210 nan 8.380 nan 0.000 0.458 36 M N -0.461 118.948 119.600 -0.319 0.000 2.475 36 M HA 0.188 4.668 4.480 0.000 0.000 0.283 36 M C 1.084 177.287 176.300 -0.162 0.000 1.165 36 M CA -0.020 55.017 55.300 -0.438 0.000 0.976 36 M CB 0.497 32.597 32.600 -0.833 0.000 1.428 36 M HN -0.115 nan 8.290 nan 0.000 0.495 37 R N 0.637 121.090 120.500 -0.078 0.000 2.313 37 R HA 0.096 4.436 4.340 0.000 0.000 0.199 37 R C -0.147 176.185 176.300 0.054 0.000 0.958 37 R CA 0.675 56.771 56.100 -0.007 0.000 1.047 37 R CB 0.273 30.579 30.300 0.009 0.000 0.955 37 R HN 0.342 nan 8.270 nan 0.000 0.481 38 E N -0.753 119.499 120.200 0.087 0.000 2.314 38 E HA 0.279 4.629 4.350 0.000 0.000 0.272 38 E C 0.044 176.745 176.600 0.168 0.000 0.884 38 E CA -0.235 56.224 56.400 0.098 0.000 0.753 38 E CB 2.074 31.806 29.700 0.053 0.000 1.213 38 E HN 0.141 nan 8.360 nan 0.000 0.432 39 G N 1.617 110.472 108.800 0.091 0.000 2.199 39 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 39 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 39 G C -0.368 174.456 174.900 -0.127 0.000 0.982 39 G CA 0.191 45.281 45.100 -0.017 0.000 0.632 39 G HN 0.397 nan 8.290 nan 0.000 0.529 40 Y N 0.918 121.206 120.300 -0.020 0.000 2.496 40 Y HA 0.607 5.157 4.550 0.000 0.000 0.331 40 Y C -1.756 174.138 175.900 -0.010 0.000 1.140 40 Y CA -2.373 55.719 58.100 -0.015 0.000 1.166 40 Y CB 0.944 39.394 38.460 -0.016 0.000 1.249 40 Y HN -0.044 nan 8.280 nan 0.000 0.479 41 P HA 0.124 nan 4.420 nan 0.000 0.272 41 P C -0.604 176.681 177.300 -0.026 0.000 1.223 41 P CA -0.322 62.855 63.100 0.129 0.000 0.784 41 P CB 0.530 32.278 31.700 0.081 0.000 0.923 42 L N 1.134 122.315 121.223 -0.070 0.000 2.492 42 L HA 0.099 4.439 4.340 0.000 0.000 0.280 42 L C 1.016 177.842 176.870 -0.074 0.000 1.240 42 L CA 0.751 55.498 54.840 -0.155 0.000 0.831 42 L CB -0.126 41.865 42.059 -0.115 0.000 1.100 42 L HN 0.413 nan 8.230 nan 0.000 0.505 43 E N 0.656 120.806 120.200 -0.084 0.000 2.367 43 E HA 0.325 4.675 4.350 0.000 0.000 0.273 43 E C -1.111 175.462 176.600 -0.044 0.000 0.903 43 E CA -0.935 55.431 56.400 -0.057 0.000 0.764 43 E CB 1.751 31.409 29.700 -0.070 0.000 1.252 43 E HN 0.520 nan 8.360 nan 0.000 0.446 44 N N 1.145 119.828 118.700 -0.028 0.000 2.381 44 N HA 0.019 4.759 4.740 0.000 0.000 0.254 44 N C 0.485 175.979 175.510 -0.027 0.000 1.264 44 N CA 0.078 53.119 53.050 -0.015 0.000 0.942 44 N CB 0.540 39.026 38.487 -0.003 0.000 1.190 44 N HN 0.527 nan 8.380 nan 0.000 0.495 45 E N -0.014 120.182 120.200 -0.007 0.000 2.396 45 E HA -0.204 4.146 4.350 0.000 0.000 0.200 45 E C 0.045 176.607 176.600 -0.063 0.000 1.023 45 E CA 1.018 57.398 56.400 -0.033 0.000 0.857 45 E CB -0.139 29.605 29.700 0.073 0.000 0.775 45 E HN 0.556 nan 8.360 nan 0.000 0.525 46 D N -1.155 119.225 120.400 -0.035 0.000 2.369 46 D HA 0.086 4.726 4.640 0.000 0.000 0.211 46 D C 1.286 177.560 176.300 -0.043 0.000 1.077 46 D CA 0.543 54.521 54.000 -0.036 0.000 0.842 46 D CB 0.543 41.334 40.800 -0.015 0.000 0.947 46 D HN 0.142 nan 8.370 nan 0.000 0.509 47 G N 0.011 108.781 108.800 -0.049 0.000 2.179 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 47 G C 0.488 175.367 174.900 -0.035 0.000 0.990 47 G CA 0.249 45.319 45.100 -0.050 0.000 0.646 47 G HN 0.752 nan 8.290 nan 0.000 0.517 48 T N -0.382 114.156 114.554 -0.026 0.000 2.882 48 T HA 0.615 4.965 4.350 0.000 0.000 0.287 48 T C -2.540 172.151 174.700 -0.015 0.000 1.014 48 T CA -1.569 60.521 62.100 -0.016 0.000 1.049 48 T CB 1.937 70.799 68.868 -0.010 0.000 1.001 48 T HN 0.041 nan 8.240 nan 0.000 0.525 49 P HA 0.301 nan 4.420 nan 0.000 0.263 49 P C -0.341 176.959 177.300 -0.000 0.000 1.195 49 P CA -0.146 62.953 63.100 -0.002 0.000 0.762 49 P CB -0.015 31.689 31.700 0.007 0.000 0.799 50 A N 3.819 126.638 122.820 -0.002 0.000 2.386 50 A HA 0.429 4.749 4.320 0.000 0.000 0.248 50 A C 1.627 179.218 177.584 0.013 0.000 1.082 50 A CA 0.380 52.419 52.037 0.003 0.000 0.789 50 A CB -0.077 18.922 19.000 -0.002 0.000 1.025 50 A HN 0.561 nan 8.150 nan 0.000 0.490 51 A N 1.461 124.289 122.820 0.014 0.000 1.873 51 A HA -0.047 4.273 4.320 0.000 0.000 0.215 51 A C 1.273 178.870 177.584 0.022 0.000 1.186 51 A CA 1.513 53.560 52.037 0.016 0.000 0.616 51 A CB -0.443 18.565 19.000 0.013 0.000 0.823 51 A HN 0.795 nan 8.150 nan 0.000 0.442 52 N N 0.599 119.313 118.700 0.024 0.000 2.437 52 N HA 0.147 4.887 4.740 0.000 0.000 0.243 52 N C 0.232 175.772 175.510 0.050 0.000 1.041 52 N CA -0.125 52.944 53.050 0.031 0.000 0.940 52 N CB 0.890 39.393 38.487 0.027 0.000 1.133 52 N HN 0.238 nan 8.380 nan 0.000 0.506 53 Q N 2.196 122.034 119.800 0.063 0.000 2.392 53 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 53 Q C 0.726 176.806 176.000 0.134 0.000 0.917 53 Q CA 0.237 56.104 55.803 0.107 0.000 0.939 53 Q CB 0.077 28.879 28.738 0.107 0.000 1.063 53 Q HN 0.867 nan 8.270 nan 0.000 0.516 54 G N 2.068 110.922 108.800 0.089 0.000 2.796 54 G HA2 -0.189 3.771 3.960 0.000 0.000 0.571 54 G HA3 -0.189 3.771 3.960 0.000 0.000 0.571 54 G C -1.976 172.937 174.900 0.021 0.000 1.370 54 G CA -0.229 44.919 45.100 0.081 0.000 0.856 54 G HN 0.119 nan 8.290 nan 0.000 0.538 55 P HA 0.213 nan 4.420 nan 0.000 0.236 55 P C 0.247 177.370 177.300 -0.295 0.000 1.177 55 P CA 0.596 63.558 63.100 -0.229 0.000 0.773 55 P CB 0.108 31.579 31.700 -0.381 0.000 0.878 56 F N 3.292 123.249 119.950 0.011 0.000 2.411 56 F HA 0.386 4.913 4.527 0.000 0.000 0.350 56 F C -1.661 174.092 175.800 -0.078 0.000 1.114 56 F CA -2.643 55.324 58.000 -0.054 0.000 1.135 56 F CB 0.385 39.276 39.000 -0.181 0.000 1.120 56 F HN -0.120 nan 8.300 nan 0.000 0.495 57 P HA 0.286 nan 4.420 nan 0.000 0.284 57 P C -0.609 176.671 177.300 -0.032 0.000 1.258 57 P CA -0.560 62.564 63.100 0.040 0.000 0.824 57 P CB 1.240 32.982 31.700 0.071 0.000 1.038 58 L N 3.038 124.239 121.223 -0.037 0.000 2.514 58 L HA 0.110 4.450 4.340 0.000 0.000 0.280 58 L C -1.358 175.476 176.870 -0.060 0.000 1.223 58 L CA -1.230 53.568 54.840 -0.070 0.000 0.864 58 L CB -0.592 41.452 42.059 -0.024 0.000 1.118 58 L HN 0.335 nan 8.230 nan 0.000 0.494 59 P HA 0.147 nan 4.420 nan 0.000 0.276 59 P C -1.001 176.280 177.300 -0.033 0.000 1.252 59 P CA -0.689 62.370 63.100 -0.067 0.000 0.802 59 P CB 0.593 32.227 31.700 -0.110 0.000 1.035 60 K N 1.350 121.742 120.400 -0.014 0.000 2.485 60 K HA 0.135 4.456 4.320 0.000 0.000 0.277 60 K C -2.018 174.568 176.600 -0.024 0.000 0.990 60 K CA -0.918 55.363 56.287 -0.010 0.000 0.994 60 K CB -0.845 31.655 32.500 -0.001 0.000 0.906 60 K HN 0.384 nan 8.250 nan 0.000 0.488 61 P HA -0.029 nan 4.420 nan 0.000 0.269 61 P C -0.651 176.615 177.300 -0.057 0.000 1.209 61 P CA 0.102 63.185 63.100 -0.028 0.000 0.776 61 P CB 0.455 32.146 31.700 -0.015 0.000 0.876 62 K N 0.126 120.473 120.400 -0.090 0.000 2.281 62 K HA 0.727 5.047 4.320 0.000 0.000 0.242 62 K C -1.163 175.314 176.600 -0.204 0.000 0.971 62 K CA -0.696 55.483 56.287 -0.180 0.000 0.834 62 K CB 1.326 33.658 32.500 -0.280 0.000 1.181 62 K HN 0.183 nan 8.250 nan 0.000 0.435 63 T N 2.173 116.574 114.554 -0.254 0.000 2.840 63 T HA 0.417 4.768 4.350 0.000 0.000 0.287 63 T C -1.231 173.318 174.700 -0.251 0.000 0.991 63 T CA -0.511 61.490 62.100 -0.164 0.000 0.964 63 T CB 0.173 69.002 68.868 -0.065 0.000 0.954 63 T HN 0.361 nan 8.240 nan 0.000 0.438 64 F N 2.730 122.678 119.950 -0.004 0.000 2.410 64 F HA 0.491 5.018 4.527 0.000 0.000 0.349 64 F C 0.660 176.454 175.800 -0.009 0.000 1.117 64 F CA -1.111 56.885 58.000 -0.007 0.000 1.104 64 F CB 0.594 39.591 39.000 -0.005 0.000 1.122 64 F HN 0.385 nan 8.300 nan 0.000 0.483 65 I N 5.266 125.922 120.570 0.142 0.000 2.363 65 I HA 0.116 4.286 4.170 0.000 0.000 0.292 65 I C -0.188 175.971 176.117 0.069 0.000 1.075 65 I CA -0.184 61.163 61.300 0.078 0.000 1.333 65 I CB 0.263 38.281 38.000 0.029 0.000 1.415 65 I HN 0.338 nan 8.210 nan 0.000 0.502 66 L N 8.601 129.854 121.223 0.050 0.000 2.397 66 L HA 0.341 4.681 4.340 0.000 0.000 0.271 66 L C -1.824 175.016 176.870 -0.049 0.000 1.148 66 L CA -1.703 53.145 54.840 0.012 0.000 0.825 66 L CB 0.071 42.145 42.059 0.025 0.000 1.117 66 L HN 0.357 nan 8.230 nan 0.000 0.456 67 P HA 0.078 nan 4.420 nan 0.000 0.274 67 P C -0.482 176.620 177.300 -0.330 0.000 1.256 67 P CA -0.097 62.782 63.100 -0.369 0.000 0.795 67 P CB 0.348 31.671 31.700 -0.629 0.000 1.038 68 H N -0.790 118.278 119.070 -0.002 0.000 2.791 68 H HA -0.172 4.384 4.556 0.000 0.000 0.302 68 H C 1.127 176.454 175.328 -0.002 0.000 1.198 68 H CA 0.973 57.016 56.048 -0.008 0.000 1.145 68 H CB -2.493 27.260 29.762 -0.016 0.000 1.385 68 H HN 0.952 nan 8.280 nan 0.000 0.409 69 G N 0.366 109.194 108.800 0.047 0.000 2.203 69 G HA2 -0.417 3.543 3.960 0.000 0.000 0.263 69 G HA3 -0.417 3.543 3.960 0.000 0.000 0.263 69 G C 1.235 176.161 174.900 0.043 0.000 1.012 69 G CA 0.626 45.749 45.100 0.038 0.000 0.749 69 G HN 0.551 nan 8.290 nan 0.000 0.512 70 R N 0.068 120.598 120.500 0.049 0.000 2.313 70 R HA 0.315 4.655 4.340 0.000 0.000 0.199 70 R C 1.744 178.065 176.300 0.036 0.000 0.958 70 R CA 1.170 57.299 56.100 0.048 0.000 1.047 70 R CB -0.131 30.206 30.300 0.062 0.000 0.955 70 R HN 1.491 nan 8.270 nan 0.000 0.481 71 G N 0.359 109.177 108.800 0.030 0.000 2.418 71 G HA2 -0.253 3.707 3.960 0.000 0.000 0.206 71 G HA3 -0.253 3.707 3.960 0.000 0.000 0.206 71 G C -0.326 174.598 174.900 0.039 0.000 1.202 71 G CA -0.287 44.832 45.100 0.031 0.000 1.061 71 G HN 0.280 nan 8.290 nan 0.000 0.563 72 T N -2.369 112.214 114.554 0.049 0.000 2.864 72 T HA 0.789 5.139 4.350 0.000 0.000 0.289 72 T C -0.992 173.762 174.700 0.090 0.000 1.082 72 T CA -0.029 62.115 62.100 0.073 0.000 1.009 72 T CB 2.141 71.045 68.868 0.059 0.000 1.234 72 T HN 2.001 nan 8.240 nan 0.000 0.526 73 L N 0.531 121.842 121.223 0.148 0.000 2.410 73 L HA 0.751 5.091 4.340 0.000 0.000 0.270 73 L C -0.945 176.040 176.870 0.192 0.000 0.983 73 L CA -0.051 54.887 54.840 0.162 0.000 0.822 73 L CB 2.330 44.489 42.059 0.167 0.000 1.285 73 L HN 0.946 nan 8.230 nan 0.000 0.409 74 T N 4.781 119.407 114.554 0.119 0.000 2.792 74 T HA 0.747 5.097 4.350 0.000 0.000 0.280 74 T C -1.035 173.715 174.700 0.083 0.000 0.990 74 T CA -0.393 61.754 62.100 0.079 0.000 0.960 74 T CB 1.347 70.237 68.868 0.037 0.000 0.939 74 T HN 0.610 nan 8.240 nan 0.000 0.439 75 V N 1.921 121.882 119.914 0.078 0.000 2.808 75 V HA 0.746 4.866 4.120 0.000 0.000 0.308 75 V C -2.922 173.190 176.094 0.031 0.000 1.099 75 V CA -2.922 59.423 62.300 0.074 0.000 0.920 75 V CB 1.945 33.845 31.823 0.129 0.000 1.014 75 V HN 0.540 nan 8.190 nan 0.000 0.425 76 P HA 0.571 nan 4.420 nan 0.000 0.272 76 P C 0.058 177.378 177.300 0.034 0.000 1.230 76 P CA 0.495 63.614 63.100 0.033 0.000 0.788 76 P CB 1.514 33.228 31.700 0.025 0.000 0.949 77 G N 0.356 109.180 108.800 0.040 0.000 2.721 77 G HA2 0.567 4.527 3.960 0.000 0.000 0.296 77 G HA3 0.567 4.527 3.960 0.000 0.000 0.296 77 G C -3.093 171.825 174.900 0.031 0.000 1.383 77 G CA -1.228 43.892 45.100 0.033 0.000 0.788 77 G HN 0.242 nan 8.290 nan 0.000 0.500 78 P HA 0.241 nan 4.420 nan 0.000 0.266 78 P C -0.664 176.645 177.300 0.016 0.000 1.215 78 P CA 0.196 63.307 63.100 0.019 0.000 0.763 78 P CB 0.694 32.403 31.700 0.015 0.000 0.806 79 E N 1.769 121.976 120.200 0.011 0.000 2.197 79 E HA 0.442 4.792 4.350 0.000 0.000 0.281 79 E C -0.248 176.346 176.600 -0.010 0.000 0.995 79 E CA -0.222 56.179 56.400 0.002 0.000 0.808 79 E CB 1.534 31.232 29.700 -0.003 0.000 1.093 79 E HN 0.493 nan 8.360 nan 0.000 0.394 80 S N 1.511 117.203 115.700 -0.014 0.000 2.537 80 S HA 0.294 4.764 4.470 0.000 0.000 0.270 80 S C 0.513 175.093 174.600 -0.033 0.000 1.142 80 S CA -0.824 57.362 58.200 -0.024 0.000 0.870 80 S CB 1.737 64.928 63.200 -0.016 0.000 1.112 80 S HN 0.262 nan 8.310 nan 0.000 0.466 81 E N 1.014 121.181 120.200 -0.055 0.000 2.153 81 E HA -0.073 4.277 4.350 0.000 0.000 0.194 81 E C -0.387 176.173 176.600 -0.066 0.000 0.988 81 E CA 1.070 57.422 56.400 -0.081 0.000 0.811 81 E CB -0.480 29.147 29.700 -0.121 0.000 0.746 81 E HN 0.807 nan 8.360 nan 0.000 0.466 82 D N 0.247 120.624 120.400 -0.038 0.000 2.772 82 D HA -0.211 4.429 4.640 0.000 0.000 0.233 82 D C -0.170 176.129 176.300 -0.001 0.000 1.143 82 D CA 1.268 55.265 54.000 -0.005 0.000 0.700 82 D CB -1.452 39.362 40.800 0.023 0.000 1.076 82 D HN 0.426 nan 8.370 nan 0.000 0.430 83 R N -2.466 118.003 120.500 -0.052 0.000 2.664 83 R HA 0.575 4.915 4.340 0.000 0.000 0.260 83 R C -3.260 172.982 176.300 -0.096 0.000 1.062 83 R CA -1.468 54.592 56.100 -0.067 0.000 0.902 83 R CB 0.725 30.887 30.300 -0.231 0.000 1.258 83 R HN -0.230 nan 8.270 nan 0.000 0.465 84 P HA 0.254 nan 4.420 nan 0.000 0.275 84 P C -0.710 176.525 177.300 -0.108 0.000 1.227 84 P CA -0.270 62.794 63.100 -0.061 0.000 0.781 84 P CB 0.798 32.488 31.700 -0.016 0.000 0.906 85 I N 1.855 122.363 120.570 -0.104 0.000 2.405 85 I HA 0.265 4.435 4.170 0.000 0.000 0.280 85 I C 0.706 176.778 176.117 -0.076 0.000 1.027 85 I CA -0.683 60.545 61.300 -0.120 0.000 1.161 85 I CB 1.378 39.293 38.000 -0.142 0.000 1.300 85 I HN 0.325 nan 8.210 nan 0.000 0.463 86 A N 8.355 131.140 122.820 -0.059 0.000 3.046 86 A HA 0.478 4.798 4.320 0.000 0.000 0.259 86 A C -0.044 177.523 177.584 -0.027 0.000 1.843 86 A CA 0.283 52.299 52.037 -0.035 0.000 1.451 86 A CB -0.699 18.288 19.000 -0.023 0.000 1.025 86 A HN 0.639 nan 8.150 nan 0.000 0.625 87 L N -0.066 121.142 121.223 -0.025 0.000 2.350 87 L HA 0.856 5.196 4.340 0.000 0.000 0.260 87 L C 0.040 176.926 176.870 0.026 0.000 1.015 87 L CA -0.725 54.119 54.840 0.008 0.000 0.821 87 L CB 2.312 44.373 42.059 0.003 0.000 1.370 87 L HN 0.386 nan 8.230 nan 0.000 0.416 88 A N 1.406 124.270 122.820 0.073 0.000 2.515 88 A HA 0.638 4.958 4.320 0.000 0.000 0.298 88 A C -0.868 176.807 177.584 0.151 0.000 1.059 88 A CA -0.720 51.370 52.037 0.088 0.000 0.698 88 A CB 1.647 20.672 19.000 0.041 0.000 1.289 88 A HN 0.719 nan 8.150 nan 0.000 0.404 89 R N 0.336 120.945 120.500 0.181 0.000 2.697 89 R HA 0.142 4.482 4.340 0.000 0.000 0.265 89 R C 0.898 177.201 176.300 0.005 0.000 1.009 89 R CA 1.185 57.358 56.100 0.122 0.000 1.099 89 R CB 0.266 30.624 30.300 0.097 0.000 0.965 89 R HN 0.863 nan 8.270 nan 0.000 0.428 90 T N -1.922 112.591 114.554 -0.068 0.000 3.044 90 T HA 0.416 4.766 4.350 0.000 0.000 0.260 90 T C 0.189 174.797 174.700 -0.153 0.000 1.019 90 T CA -0.072 61.978 62.100 -0.082 0.000 0.921 90 T CB 0.710 69.539 68.868 -0.065 0.000 1.053 90 T HN 0.583 nan 8.240 nan 0.000 0.533 91 A N 0.895 123.606 122.820 -0.182 0.000 2.587 91 A HA 0.702 5.022 4.320 0.000 0.000 0.293 91 A C 0.723 178.204 177.584 -0.172 0.000 1.087 91 A CA -0.270 51.582 52.037 -0.308 0.000 0.692 91 A CB 1.245 19.820 19.000 -0.708 0.000 1.291 91 A HN 0.632 nan 8.150 nan 0.000 0.407 92 V N -0.882 118.929 119.914 -0.170 0.000 3.623 92 V HA 0.279 4.399 4.120 0.000 0.000 0.271 92 V C 0.486 176.561 176.094 -0.033 0.000 1.248 92 V CA 1.335 63.588 62.300 -0.080 0.000 1.156 92 V CB -1.289 30.493 31.823 -0.069 0.000 0.870 92 V HN 1.064 nan 8.190 nan 0.000 0.453 93 S N -0.921 114.768 115.700 -0.019 0.000 2.709 93 S HA 0.566 5.036 4.470 0.000 0.000 0.302 93 S C -0.503 174.203 174.600 0.176 0.000 1.127 93 S CA -0.846 57.401 58.200 0.079 0.000 0.905 93 S CB 1.458 64.720 63.200 0.103 0.000 1.151 93 S HN 0.374 nan 8.310 nan 0.000 0.510 94 E N 0.008 120.300 120.200 0.154 0.000 2.418 94 E HA 0.373 4.723 4.350 0.000 0.000 0.261 94 E C 0.999 177.695 176.600 0.160 0.000 1.070 94 E CA 1.098 57.585 56.400 0.144 0.000 0.931 94 E CB 0.486 30.235 29.700 0.082 0.000 0.954 94 E HN 1.194 nan 8.360 nan 0.000 0.439 95 G N 1.848 110.698 108.800 0.084 0.000 2.159 95 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 95 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 95 G C -0.179 174.549 174.900 -0.287 0.000 0.986 95 G CA -0.309 44.734 45.100 -0.096 0.000 0.651 95 G HN 0.346 nan 8.290 nan 0.000 0.523 96 F N 1.010 120.891 119.950 -0.114 0.000 2.457 96 F HA 0.669 5.196 4.527 0.000 0.000 0.330 96 F C -1.595 173.999 175.800 -0.344 0.000 1.069 96 F CA -2.350 55.545 58.000 -0.175 0.000 1.009 96 F CB 0.997 39.904 39.000 -0.154 0.000 1.276 96 F HN -0.160 nan 8.300 nan 0.000 0.492 97 P HA 0.187 nan 4.420 nan 0.000 0.272 97 P C -1.595 175.493 177.300 -0.353 0.000 1.230 97 P CA -0.176 62.835 63.100 -0.148 0.000 0.788 97 P CB 0.338 32.034 31.700 -0.007 0.000 0.949 98 H N -0.567 118.535 119.070 0.052 0.000 2.539 98 H HA 0.593 5.149 4.556 -0.000 0.000 0.332 98 H C -0.165 175.180 175.328 0.028 0.000 1.031 98 H CA -0.714 55.355 56.048 0.034 0.000 1.206 98 H CB 0.985 30.758 29.762 0.018 0.000 1.446 98 H HN 0.402 nan 8.280 nan 0.000 0.496 99 A N 4.728 127.606 122.820 0.097 0.000 2.363 99 A HA 0.375 4.695 4.320 0.000 0.000 0.270 99 A C -2.338 175.275 177.584 0.048 0.000 1.121 99 A CA -1.579 50.495 52.037 0.061 0.000 0.800 99 A CB -0.071 18.949 19.000 0.033 0.000 1.052 99 A HN 0.464 nan 8.150 nan 0.000 0.493 100 P HA 0.032 nan 4.420 nan 0.000 0.262 100 P C 1.058 178.347 177.300 -0.019 0.000 1.182 100 P CA 0.566 63.656 63.100 -0.017 0.000 0.761 100 P CB 0.629 32.280 31.700 -0.081 0.000 0.795 101 T N -0.036 114.507 114.554 -0.018 0.000 2.978 101 T HA 0.148 4.498 4.350 0.000 0.000 0.262 101 T C 1.131 175.817 174.700 -0.023 0.000 1.063 101 T CA 0.916 63.008 62.100 -0.015 0.000 1.140 101 T CB -0.365 68.498 68.868 -0.009 0.000 0.886 101 T HN 0.411 nan 8.240 nan 0.000 0.470 102 G N 0.614 109.394 108.800 -0.034 0.000 3.247 102 G HA2 0.416 4.376 3.960 0.000 0.000 0.163 102 G HA3 0.416 4.376 3.960 0.000 0.000 0.163 102 G C -1.287 173.572 174.900 -0.068 0.000 1.206 102 G CA -0.320 44.758 45.100 -0.037 0.000 0.918 102 G HN 0.277 nan 8.290 nan 0.000 0.625 103 D N 0.977 121.337 120.400 -0.068 0.000 2.347 103 D HA 0.292 4.932 4.640 0.000 0.000 0.235 103 D C -1.232 174.972 176.300 -0.160 0.000 1.149 103 D CA -2.026 51.907 54.000 -0.111 0.000 0.850 103 D CB 1.965 42.731 40.800 -0.057 0.000 1.061 103 D HN -0.087 nan 8.370 nan 0.000 0.487 104 P HA -0.150 nan 4.420 nan 0.000 0.218 104 P C 1.808 178.960 177.300 -0.248 0.000 1.149 104 P CA 0.780 63.649 63.100 -0.385 0.000 0.817 104 P CB 0.243 31.429 31.700 -0.857 0.000 0.785 105 M N 0.268 119.708 119.600 -0.268 0.000 2.065 105 M HA -0.160 4.320 4.480 0.000 0.000 0.259 105 M C 1.968 178.354 176.300 0.145 0.000 1.071 105 M CA 1.902 57.153 55.300 -0.083 0.000 1.109 105 M CB -1.507 31.003 32.600 -0.149 0.000 1.313 105 M HN 0.030 nan 8.290 nan 0.000 0.408 106 K N -0.121 120.351 120.400 0.120 0.000 2.097 106 K HA -0.120 4.200 4.320 0.000 0.000 0.205 106 K C 1.376 178.065 176.600 0.148 0.000 1.050 106 K CA 1.065 57.441 56.287 0.148 0.000 0.938 106 K CB -0.330 32.219 32.500 0.082 0.000 0.718 106 K HN 0.351 nan 8.250 nan 0.000 0.442 107 D N -0.052 120.405 120.400 0.095 0.000 2.347 107 D HA 0.009 4.649 4.640 0.000 0.000 0.213 107 D C 0.750 177.143 176.300 0.154 0.000 0.985 107 D CA 0.657 54.718 54.000 0.101 0.000 0.879 107 D CB 0.143 40.954 40.800 0.019 0.000 0.919 107 D HN 0.376 nan 8.370 nan 0.000 0.526 108 G N 0.982 109.905 108.800 0.205 0.000 2.298 108 G HA2 -0.166 3.794 3.960 0.000 0.000 0.287 108 G HA3 -0.166 3.794 3.960 0.000 0.000 0.287 108 G C 0.330 175.228 174.900 -0.004 0.000 1.075 108 G CA 0.543 45.792 45.100 0.250 0.000 0.960 108 G HN 0.428 nan 8.290 nan 0.000 0.502 109 V N -3.107 116.818 119.914 0.018 0.000 3.155 109 V HA 1.026 5.146 4.120 0.000 0.000 0.313 109 V C 1.496 177.647 176.094 0.096 0.000 1.162 109 V CA 0.244 62.541 62.300 -0.004 0.000 1.048 109 V CB 1.369 33.176 31.823 -0.027 0.000 1.092 109 V HN 2.329 nan 8.190 nan 0.000 0.447 110 G N 1.477 110.330 108.800 0.089 0.000 2.566 110 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 110 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 110 G C -1.089 173.868 174.900 0.095 0.000 1.225 110 G CA 0.382 45.564 45.100 0.137 0.000 0.966 110 G HN 0.970 nan 8.290 nan 0.000 0.560 111 P HA 0.144 nan 4.420 nan 0.000 0.226 111 P C 1.297 178.634 177.300 0.061 0.000 1.153 111 P CA 2.096 65.197 63.100 0.002 0.000 0.777 111 P CB -0.222 31.402 31.700 -0.127 0.000 0.794 112 A N -0.608 122.309 122.820 0.162 0.000 2.302 112 A HA 0.192 4.512 4.320 0.000 0.000 0.219 112 A C 1.043 178.734 177.584 0.178 0.000 1.243 112 A CA -0.017 52.114 52.037 0.158 0.000 0.856 112 A CB -0.777 18.324 19.000 0.168 0.000 0.893 112 A HN 0.100 nan 8.150 nan 0.000 0.491 113 S N 1.095 116.862 115.700 0.112 0.000 2.584 113 S HA 0.380 4.850 4.470 0.000 0.000 0.270 113 S C -0.199 174.497 174.600 0.160 0.000 1.346 113 S CA -0.039 58.189 58.200 0.046 0.000 1.018 113 S CB 0.205 63.385 63.200 -0.034 0.000 0.899 113 S HN 0.668 nan 8.310 nan 0.000 0.542 114 W N 0.047 121.362 121.300 0.025 0.000 3.032 114 W HA 0.688 5.348 4.660 -0.000 0.000 0.335 114 W C -1.770 174.754 176.519 0.008 0.000 1.154 114 W CA -1.059 56.298 57.345 0.019 0.000 1.204 114 W CB 0.101 29.574 29.460 0.023 0.000 1.416 114 W HN 0.241 nan 8.180 nan 0.000 0.521 115 V N 2.510 122.587 119.914 0.272 0.000 2.716 115 V HA 0.496 4.616 4.120 0.000 0.000 0.304 115 V C 0.680 176.994 176.094 0.367 0.000 1.053 115 V CA -0.605 61.788 62.300 0.155 0.000 0.984 115 V CB 1.390 33.264 31.823 0.085 0.000 1.021 115 V HN 0.705 nan 8.190 nan 0.000 0.467 116 A N 4.708 127.676 122.820 0.246 0.000 3.091 116 A HA 0.329 4.649 4.320 0.000 0.000 0.264 116 A C 0.707 178.392 177.584 0.169 0.000 1.673 116 A CA -0.284 51.941 52.037 0.314 0.000 1.362 116 A CB -0.684 18.453 19.000 0.228 0.000 1.137 116 A HN 0.810 nan 8.150 nan 0.000 0.617 117 R N -0.015 120.575 120.500 0.150 0.000 2.726 117 R HA 0.267 4.607 4.340 0.000 0.000 0.272 117 R C 0.482 176.820 176.300 0.064 0.000 1.097 117 R CA -0.780 55.371 56.100 0.085 0.000 1.198 117 R CB 0.376 30.719 30.300 0.072 0.000 1.114 117 R HN 0.562 nan 8.270 nan 0.000 0.550 118 R N 1.090 121.616 120.500 0.043 0.000 2.537 118 R HA -0.119 4.221 4.340 0.000 0.000 0.281 118 R C -0.195 176.118 176.300 0.021 0.000 0.988 118 R CA 0.474 56.593 56.100 0.032 0.000 1.077 118 R CB 0.070 30.386 30.300 0.028 0.000 0.932 118 R HN 0.482 nan 8.270 nan 0.000 0.409 119 D N 4.242 124.649 120.400 0.012 0.000 3.038 119 D HA 0.163 4.803 4.640 0.000 0.000 0.243 119 D C -0.748 175.549 176.300 -0.006 0.000 1.245 119 D CA 0.184 54.179 54.000 -0.008 0.000 0.871 119 D CB -0.359 40.432 40.800 -0.015 0.000 1.089 119 D HN 0.357 nan 8.370 nan 0.000 0.464 120 L N 0.209 121.435 121.223 0.004 0.000 2.327 120 L HA 0.583 4.923 4.340 0.000 0.000 0.258 120 L C -2.337 174.540 176.870 0.012 0.000 1.024 120 L CA -2.397 52.448 54.840 0.007 0.000 0.825 120 L CB 2.451 44.518 42.059 0.014 0.000 1.386 120 L HN -0.136 nan 8.230 nan 0.000 0.417 121 P HA 0.146 nan 4.420 nan 0.000 0.281 121 P C -1.125 176.193 177.300 0.030 0.000 1.249 121 P CA -0.519 62.597 63.100 0.027 0.000 0.810 121 P CB 0.641 32.360 31.700 0.031 0.000 1.008 122 E N 1.542 121.768 120.200 0.043 0.000 2.384 122 E HA 0.152 4.502 4.350 0.000 0.000 0.266 122 E C -0.724 175.895 176.600 0.033 0.000 1.012 122 E CA -0.146 56.281 56.400 0.045 0.000 0.901 122 E CB 0.182 29.914 29.700 0.054 0.000 0.967 122 E HN 0.355 nan 8.360 nan 0.000 0.435 123 L N 3.910 125.148 121.223 0.025 0.000 2.334 123 L HA 0.278 4.618 4.340 0.000 0.000 0.276 123 L C 0.159 177.040 176.870 0.017 0.000 1.014 123 L CA -1.161 53.660 54.840 -0.032 0.000 0.815 123 L CB 1.456 43.408 42.059 -0.177 0.000 1.268 123 L HN 0.694 nan 8.230 nan 0.000 0.428 124 D N 1.271 121.681 120.400 0.017 0.000 2.356 124 D HA 0.049 4.689 4.640 0.000 0.000 0.258 124 D C 1.280 177.630 176.300 0.083 0.000 1.279 124 D CA -0.098 53.941 54.000 0.066 0.000 1.016 124 D CB 0.471 41.335 40.800 0.106 0.000 1.107 124 D HN 0.554 nan 8.370 nan 0.000 0.544 125 G N -2.140 106.689 108.800 0.048 0.000 2.509 125 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 125 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 125 G C 1.016 175.887 174.900 -0.048 0.000 1.124 125 G CA 0.571 45.667 45.100 -0.007 0.000 0.776 125 G HN 0.628 nan 8.290 nan 0.000 0.547 126 H N -1.125 118.007 119.070 0.103 0.000 2.551 126 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 126 H C 1.965 177.144 175.328 -0.247 0.000 0.984 126 H CA 0.305 56.371 56.048 0.030 0.000 1.164 126 H CB 0.712 30.565 29.762 0.152 0.000 1.437 126 H HN 0.362 nan 8.280 nan 0.000 0.550 127 G N 0.519 109.113 108.800 -0.343 0.000 2.141 127 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 127 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 127 G C -0.275 174.308 174.900 -0.529 0.000 0.984 127 G CA -0.323 44.319 45.100 -0.764 0.000 0.660 127 G HN 0.427 nan 8.290 nan 0.000 0.525 128 H N 0.353 119.360 119.070 -0.105 0.000 2.482 128 H HA 0.348 4.904 4.556 -0.000 0.000 0.344 128 H C 0.499 175.790 175.328 -0.061 0.000 1.151 128 H CA -0.784 55.228 56.048 -0.060 0.000 1.300 128 H CB 0.668 30.422 29.762 -0.013 0.000 1.494 128 H HN 0.103 nan 8.280 nan 0.000 0.542 129 N N 1.807 120.553 118.700 0.077 0.000 2.365 129 N HA -0.098 4.642 4.740 0.000 0.000 0.265 129 N C 1.339 176.870 175.510 0.035 0.000 1.288 129 N CA 0.311 53.382 53.050 0.035 0.000 0.869 129 N CB 0.829 39.328 38.487 0.020 0.000 1.071 129 N HN 0.607 nan 8.380 nan 0.000 0.480 130 K N 2.577 123.000 120.400 0.039 0.000 2.057 130 K HA 0.018 4.338 4.320 0.000 0.000 0.207 130 K C 0.046 176.661 176.600 0.024 0.000 1.049 130 K CA 1.013 57.323 56.287 0.040 0.000 0.931 130 K CB 0.181 32.713 32.500 0.054 0.000 0.714 130 K HN 0.538 nan 8.250 nan 0.000 0.440 131 I N 1.362 121.969 120.570 0.060 0.000 2.406 131 I HA 0.271 4.441 4.170 0.000 0.000 0.290 131 I C -0.795 175.352 176.117 0.050 0.000 0.999 131 I CA -0.784 60.579 61.300 0.106 0.000 1.124 131 I CB 2.021 40.178 38.000 0.261 0.000 1.289 131 I HN -0.035 nan 8.210 nan 0.000 0.441 132 K N 6.706 127.044 120.400 -0.102 0.000 2.477 132 K HA 0.531 4.851 4.320 0.000 0.000 0.255 132 K C -2.706 173.510 176.600 -0.640 0.000 0.952 132 K CA -1.693 54.368 56.287 -0.375 0.000 0.826 132 K CB 2.779 35.082 32.500 -0.329 0.000 1.331 132 K HN 0.219 nan 8.250 nan 0.000 0.437 133 P HA 0.005 nan 4.420 nan 0.000 0.272 133 P C 0.162 177.154 177.300 -0.513 0.000 1.223 133 P CA 0.020 62.386 63.100 -1.225 0.000 0.784 133 P CB 0.758 31.650 31.700 -1.346 0.000 0.923 134 M N 2.557 121.989 119.600 -0.280 0.000 2.175 134 M HA -0.183 4.297 4.480 0.000 0.000 0.264 134 M C 2.136 178.386 176.300 -0.084 0.000 1.063 134 M CA 1.991 57.216 55.300 -0.125 0.000 1.119 134 M CB -0.382 32.213 32.600 -0.008 0.000 1.377 134 M HN 0.338 nan 8.290 nan 0.000 0.415 135 K N -0.130 120.212 120.400 -0.098 0.000 2.160 135 K HA -0.155 4.165 4.320 0.000 0.000 0.206 135 K C 1.283 177.832 176.600 -0.085 0.000 1.047 135 K CA 1.771 58.017 56.287 -0.068 0.000 0.930 135 K CB -0.484 31.977 32.500 -0.064 0.000 0.720 135 K HN 0.343 nan 8.250 nan 0.000 0.450 136 A N 0.560 123.288 122.820 -0.152 0.000 2.308 136 A HA 0.454 4.774 4.320 0.000 0.000 0.217 136 A C 0.633 178.143 177.584 -0.124 0.000 1.216 136 A CA 0.056 52.006 52.037 -0.144 0.000 0.864 136 A CB 0.175 19.054 19.000 -0.202 0.000 0.902 136 A HN 0.405 nan 8.150 nan 0.000 0.499 137 A N 0.581 123.341 122.820 -0.100 0.000 2.267 137 A HA 0.701 5.021 4.320 0.000 0.000 0.315 137 A C 0.250 177.938 177.584 0.174 0.000 1.297 137 A CA 0.118 52.131 52.037 -0.039 0.000 0.865 137 A CB 0.157 19.005 19.000 -0.254 0.000 1.165 137 A HN 0.952 nan 8.150 nan 0.000 0.513 138 A N 2.058 124.977 122.820 0.164 0.000 2.301 138 A HA 0.648 4.968 4.320 0.000 0.000 0.298 138 A C 0.610 178.305 177.584 0.184 0.000 1.185 138 A CA 0.071 52.194 52.037 0.143 0.000 0.830 138 A CB 0.524 19.555 19.000 0.050 0.000 1.112 138 A HN 1.554 nan 8.150 nan 0.000 0.508 139 G N 1.908 110.747 108.800 0.065 0.000 3.102 139 G HA2 0.525 4.485 3.960 0.000 0.000 0.345 139 G HA3 0.525 4.485 3.960 0.000 0.000 0.345 139 G C -0.706 174.251 174.900 0.095 0.000 1.200 139 G CA -0.236 44.917 45.100 0.088 0.000 1.163 139 G HN 0.431 nan 8.290 nan 0.000 0.465 140 F N 2.860 122.855 119.950 0.075 0.000 2.371 140 F HA 0.571 5.098 4.527 0.000 0.000 0.329 140 F C 1.035 176.897 175.800 0.104 0.000 1.107 140 F CA 0.025 58.049 58.000 0.040 0.000 1.137 140 F CB 1.312 40.297 39.000 -0.025 0.000 1.214 140 F HN 0.579 nan 8.300 nan 0.000 0.536 141 H N -0.994 118.158 119.070 0.138 0.000 3.024 141 H HA 0.313 4.869 4.556 -0.000 0.000 0.324 141 H C -1.716 173.658 175.328 0.076 0.000 1.347 141 H CA -1.104 54.992 56.048 0.080 0.000 1.182 141 H CB 0.224 30.002 29.762 0.027 0.000 1.889 141 H HN 0.291 nan 8.280 nan 0.000 0.528 142 V N 2.776 122.741 119.914 0.085 0.000 2.450 142 V HA -0.014 4.106 4.120 0.000 0.000 0.281 142 V C 1.474 177.616 176.094 0.079 0.000 1.019 142 V CA 1.067 63.392 62.300 0.042 0.000 1.062 142 V CB 0.613 32.483 31.823 0.079 0.000 0.979 142 V HN 0.876 nan 8.190 nan 0.000 0.477 143 S N 2.969 118.651 115.700 -0.031 0.000 2.511 143 S HA 0.615 5.085 4.470 0.000 0.000 0.214 143 S C 0.479 175.104 174.600 0.042 0.000 0.997 143 S CA 0.297 58.512 58.200 0.026 0.000 0.908 143 S CB 0.525 63.683 63.200 -0.070 0.000 0.803 143 S HN 1.253 nan 8.310 nan 0.000 0.504 144 A N -0.279 122.558 122.820 0.028 0.000 2.597 144 A HA 0.738 5.058 4.320 0.000 0.000 0.292 144 A C 0.209 177.809 177.584 0.027 0.000 1.057 144 A CA -0.211 51.842 52.037 0.028 0.000 0.674 144 A CB 0.408 19.419 19.000 0.019 0.000 1.278 144 A HN 1.752 nan 8.150 nan 0.000 0.416 145 G N 0.071 108.887 108.800 0.026 0.000 2.781 145 G HA2 0.291 4.251 3.960 0.000 0.000 0.683 145 G HA3 0.291 4.251 3.960 0.000 0.000 0.683 145 G C -0.277 174.641 174.900 0.031 0.000 1.390 145 G CA 0.102 45.218 45.100 0.026 0.000 0.850 145 G HN 1.932 nan 8.290 nan 0.000 0.557 146 K N 0.493 120.912 120.400 0.031 0.000 2.416 146 K HA 0.252 4.572 4.320 0.000 0.000 0.283 146 K C 0.675 177.299 176.600 0.040 0.000 1.037 146 K CA -0.122 56.185 56.287 0.033 0.000 0.995 146 K CB 0.387 32.905 32.500 0.031 0.000 0.938 146 K HN 0.622 nan 8.250 nan 0.000 0.475 147 N N 6.187 124.913 118.700 0.043 0.000 2.427 147 N HA 0.038 4.778 4.740 0.000 0.000 0.269 147 N C -1.849 173.691 175.510 0.050 0.000 1.235 147 N CA -1.845 51.235 53.050 0.050 0.000 0.934 147 N CB 0.969 39.487 38.487 0.053 0.000 1.121 147 N HN 0.500 nan 8.380 nan 0.000 0.480 148 P HA 0.033 nan 4.420 nan 0.000 0.231 148 P C 0.437 177.773 177.300 0.060 0.000 1.168 148 P CA 0.382 63.517 63.100 0.058 0.000 0.779 148 P CB 0.366 32.106 31.700 0.066 0.000 0.844 149 I N 0.557 121.164 120.570 0.063 0.000 2.662 149 I HA 0.116 4.286 4.170 0.000 0.000 0.285 149 I C 1.654 177.800 176.117 0.048 0.000 1.161 149 I CA 1.363 62.700 61.300 0.062 0.000 1.415 149 I CB -0.376 37.662 38.000 0.065 0.000 1.385 149 I HN 0.183 nan 8.210 nan 0.000 0.552 150 G N 5.203 114.029 108.800 0.044 0.000 2.238 150 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 150 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 150 G C 0.196 175.113 174.900 0.028 0.000 0.996 150 G CA -0.639 44.481 45.100 0.033 0.000 0.632 150 G HN 0.436 nan 8.290 nan 0.000 0.503 151 L N 3.230 124.474 121.223 0.034 0.000 2.397 151 L HA 0.368 4.708 4.340 0.000 0.000 0.271 151 L C -1.407 175.475 176.870 0.021 0.000 1.148 151 L CA -1.822 53.035 54.840 0.029 0.000 0.825 151 L CB 0.603 42.685 42.059 0.038 0.000 1.117 151 L HN 0.037 nan 8.230 nan 0.000 0.456 152 P HA 0.057 nan 4.420 nan 0.000 0.271 152 P C -0.837 176.460 177.300 -0.006 0.000 1.218 152 P CA -0.169 62.926 63.100 -0.007 0.000 0.780 152 P CB 1.088 32.783 31.700 -0.008 0.000 0.901 153 V N 4.176 124.062 119.914 -0.047 0.000 2.384 153 V HA 0.388 4.508 4.120 0.000 0.000 0.287 153 V C 0.705 176.722 176.094 -0.129 0.000 1.020 153 V CA -0.532 61.734 62.300 -0.056 0.000 0.850 153 V CB 1.063 32.850 31.823 -0.061 0.000 0.987 153 V HN 0.525 nan 8.190 nan 0.000 0.436 154 R N 2.906 123.382 120.500 -0.040 0.000 2.460 154 R HA 0.708 5.048 4.340 0.000 0.000 0.303 154 R C 0.244 176.506 176.300 -0.064 0.000 0.968 154 R CA -0.275 55.813 56.100 -0.021 0.000 0.889 154 R CB 1.784 32.159 30.300 0.126 0.000 1.123 154 R HN 0.854 nan 8.270 nan 0.000 0.455 155 G N 0.583 109.362 108.800 -0.035 0.000 2.511 155 G HA2 0.170 4.130 3.960 0.000 0.000 0.316 155 G HA3 0.170 4.130 3.960 0.000 0.000 0.316 155 G C 0.893 175.788 174.900 -0.008 0.000 1.210 155 G CA -0.481 44.644 45.100 0.041 0.000 0.969 155 G HN 0.963 nan 8.290 nan 0.000 0.492 156 C N -0.646 118.658 119.300 0.007 0.000 2.449 156 C HA 0.028 4.488 4.460 0.000 0.000 0.283 156 C C 1.627 176.683 174.990 0.110 0.000 1.453 156 C CA 0.800 59.865 59.018 0.078 0.000 1.779 156 C CB -0.998 26.776 27.740 0.057 0.000 1.779 156 C HN 0.653 nan 8.230 nan 0.000 0.546 157 D N 0.664 121.118 120.400 0.091 0.000 2.340 157 D HA 0.011 4.651 4.640 0.000 0.000 0.220 157 D C 1.259 177.606 176.300 0.078 0.000 1.039 157 D CA 0.107 54.154 54.000 0.077 0.000 0.866 157 D CB -0.679 40.160 40.800 0.065 0.000 0.913 157 D HN 0.667 nan 8.370 nan 0.000 0.523 158 L N -1.220 120.068 121.223 0.109 0.000 4.496 158 L HA -0.183 4.157 4.340 0.000 0.000 0.419 158 L C -0.400 176.503 176.870 0.056 0.000 1.139 158 L CA 0.706 55.608 54.840 0.103 0.000 0.975 158 L CB -1.548 40.558 42.059 0.078 0.000 2.099 158 L HN 0.102 nan 8.230 nan 0.000 0.818 159 E N 0.813 121.034 120.200 0.035 0.000 2.242 159 E HA 0.466 4.816 4.350 0.000 0.000 0.275 159 E C 0.259 176.832 176.600 -0.046 0.000 1.002 159 E CA -0.865 55.535 56.400 -0.001 0.000 0.841 159 E CB 1.776 31.475 29.700 -0.003 0.000 1.109 159 E HN -0.039 nan 8.360 nan 0.000 0.394 160 I N 2.034 122.567 120.570 -0.061 0.000 2.452 160 I HA 0.010 4.180 4.170 0.000 0.000 0.287 160 I C 1.199 177.200 176.117 -0.193 0.000 1.079 160 I CA 0.184 61.418 61.300 -0.110 0.000 1.387 160 I CB 0.371 38.328 38.000 -0.071 0.000 1.404 160 I HN 0.579 nan 8.210 nan 0.000 0.522 161 A N 4.833 127.432 122.820 -0.369 0.000 2.095 161 A HA 0.592 4.912 4.320 0.000 0.000 0.212 161 A C 1.038 178.385 177.584 -0.396 0.000 1.162 161 A CA 0.921 52.618 52.037 -0.567 0.000 0.753 161 A CB 0.085 18.162 19.000 -1.540 0.000 0.840 161 A HN 0.852 nan 8.150 nan 0.000 0.468 162 G N -0.660 107.967 108.800 -0.288 0.000 2.356 162 G HA2 0.447 4.407 3.960 0.000 0.000 0.281 162 G HA3 0.447 4.407 3.960 0.000 0.000 0.281 162 G C -1.520 173.323 174.900 -0.094 0.000 1.246 162 G CA -0.131 44.875 45.100 -0.157 0.000 0.889 162 G HN 0.713 nan 8.290 nan 0.000 0.486 163 K N -0.897 119.477 120.400 -0.042 0.000 2.523 163 K HA 0.704 5.024 4.320 0.000 0.000 0.257 163 K C -1.107 175.506 176.600 0.022 0.000 0.932 163 K CA -0.884 55.398 56.287 -0.009 0.000 0.812 163 K CB 2.453 34.951 32.500 -0.004 0.000 1.326 163 K HN 0.462 nan 8.250 nan 0.000 0.433 164 V N 3.083 123.020 119.914 0.038 0.000 2.508 164 V HA 0.035 4.155 4.120 0.000 0.000 0.281 164 V C 1.087 177.220 176.094 0.066 0.000 1.041 164 V CA -0.146 62.192 62.300 0.064 0.000 1.016 164 V CB 0.899 32.766 31.823 0.073 0.000 0.984 164 V HN 0.763 nan 8.190 nan 0.000 0.478 165 V N -0.298 119.666 119.914 0.084 0.000 3.604 165 V HA 0.519 4.639 4.120 0.000 0.000 0.277 165 V C 0.197 176.352 176.094 0.102 0.000 1.399 165 V CA 0.460 62.808 62.300 0.081 0.000 1.034 165 V CB 0.600 32.468 31.823 0.075 0.000 0.824 165 V HN 0.806 nan 8.190 nan 0.000 0.439 166 D N -1.134 119.352 120.400 0.143 0.000 2.764 166 D HA 0.479 5.119 4.640 0.000 0.000 0.293 166 D C -1.712 174.725 176.300 0.228 0.000 1.287 166 D CA -0.400 53.696 54.000 0.159 0.000 0.768 166 D CB 1.911 42.798 40.800 0.145 0.000 1.288 166 D HN 0.131 nan 8.370 nan 0.000 0.426 167 I N 1.193 121.888 120.570 0.209 0.000 2.433 167 I HA 0.387 4.557 4.170 0.000 0.000 0.292 167 I C -0.735 175.567 176.117 0.308 0.000 1.001 167 I CA -0.736 60.713 61.300 0.249 0.000 1.119 167 I CB 1.498 39.584 38.000 0.144 0.000 1.289 167 I HN 0.206 nan 8.210 nan 0.000 0.438 168 W N 6.735 128.092 121.300 0.095 0.000 2.361 168 W HA 0.530 5.189 4.660 -0.000 0.000 0.309 168 W C -0.178 176.382 176.519 0.068 0.000 1.122 168 W CA -0.724 56.675 57.345 0.089 0.000 1.208 168 W CB 1.248 30.799 29.460 0.151 0.000 1.246 168 W HN 0.140 nan 8.180 nan 0.000 0.490 169 V N 0.544 120.519 119.914 0.101 0.000 2.769 169 V HA 0.502 4.622 4.120 0.000 0.000 0.312 169 V C -0.431 175.625 176.094 -0.064 0.000 1.058 169 V CA -1.021 61.266 62.300 -0.021 0.000 0.952 169 V CB 2.089 33.801 31.823 -0.185 0.000 1.019 169 V HN 0.478 nan 8.190 nan 0.000 0.445 170 D N 2.010 122.382 120.400 -0.045 0.000 2.313 170 D HA 0.334 4.974 4.640 0.000 0.000 0.239 170 D C 0.678 176.912 176.300 -0.110 0.000 1.142 170 D CA -0.075 53.904 54.000 -0.035 0.000 0.847 170 D CB 1.661 42.470 40.800 0.014 0.000 1.082 170 D HN 0.557 nan 8.370 nan 0.000 0.480 171 I N 6.488 126.962 120.570 -0.160 0.000 2.162 171 I HA -0.098 4.072 4.170 0.000 0.000 0.238 171 I C -0.658 175.513 176.117 0.091 0.000 1.076 171 I CA 0.629 61.805 61.300 -0.207 0.000 1.353 171 I CB -0.803 37.066 38.000 -0.218 0.000 1.063 171 I HN 0.463 nan 8.210 nan 0.000 0.408 172 P HA -0.149 nan 4.420 nan 0.000 0.220 172 P C 0.864 178.229 177.300 0.107 0.000 1.148 172 P CA 1.554 64.724 63.100 0.116 0.000 0.803 172 P CB -0.035 31.719 31.700 0.089 0.000 0.782 173 E N -0.777 119.475 120.200 0.087 0.000 2.498 173 E HA 0.060 4.410 4.350 0.000 0.000 0.203 173 E C -0.090 176.567 176.600 0.095 0.000 1.013 173 E CA -0.162 56.283 56.400 0.075 0.000 0.927 173 E CB 0.037 29.765 29.700 0.046 0.000 1.012 173 E HN 0.242 nan 8.360 nan 0.000 0.482 174 Q N 0.381 120.274 119.800 0.156 0.000 2.447 174 Q HA -0.204 4.136 4.340 0.000 0.000 0.348 174 Q C -0.285 175.789 176.000 0.124 0.000 1.421 174 Q CA 0.883 56.828 55.803 0.237 0.000 0.978 174 Q CB -1.803 27.060 28.738 0.209 0.000 1.191 174 Q HN 0.419 nan 8.270 nan 0.000 0.371 175 M N -2.856 116.791 119.600 0.080 0.000 2.520 175 M HA 0.797 5.277 4.480 0.000 0.000 0.283 175 M C -1.050 175.270 176.300 0.032 0.000 1.237 175 M CA -0.767 54.560 55.300 0.045 0.000 0.885 175 M CB 1.920 34.534 32.600 0.023 0.000 1.727 175 M HN 0.062 nan 8.290 nan 0.000 0.468 176 A N 2.216 125.053 122.820 0.029 0.000 2.404 176 A HA 0.484 4.804 4.320 0.000 0.000 0.273 176 A C 0.408 177.985 177.584 -0.012 0.000 1.144 176 A CA -0.473 51.584 52.037 0.034 0.000 0.806 176 A CB 0.149 19.173 19.000 0.040 0.000 1.080 176 A HN 0.990 nan 8.150 nan 0.000 0.509 177 R N 1.221 121.721 120.500 0.001 0.000 2.164 177 R HA 0.254 4.594 4.340 0.000 0.000 0.198 177 R C -0.770 175.230 176.300 -0.501 0.000 1.028 177 R CA 0.777 56.753 56.100 -0.206 0.000 1.083 177 R CB 0.299 30.533 30.300 -0.110 0.000 1.026 177 R HN 0.696 nan 8.270 nan 0.000 0.514 178 F N 0.092 120.086 119.950 0.073 0.000 2.613 178 F HA 0.458 4.985 4.527 0.000 0.000 0.314 178 F C -0.347 175.493 175.800 0.068 0.000 1.075 178 F CA -0.966 57.043 58.000 0.016 0.000 0.945 178 F CB 1.387 40.313 39.000 -0.123 0.000 1.310 178 F HN -0.296 nan 8.300 nan 0.000 0.467 179 L N 1.414 122.777 121.223 0.233 0.000 2.295 179 L HA 0.418 4.758 4.340 0.000 0.000 0.285 179 L C -0.230 176.722 176.870 0.137 0.000 1.035 179 L CA -0.595 54.359 54.840 0.190 0.000 0.806 179 L CB 1.683 43.825 42.059 0.138 0.000 1.214 179 L HN 0.651 nan 8.230 nan 0.000 0.426 180 E N 2.847 123.152 120.200 0.175 0.000 2.229 180 E HA 0.404 4.754 4.350 0.000 0.000 0.283 180 E C -1.438 175.225 176.600 0.105 0.000 1.030 180 E CA -0.528 55.933 56.400 0.102 0.000 0.836 180 E CB 1.353 31.232 29.700 0.298 0.000 1.068 180 E HN 0.307 nan 8.360 nan 0.000 0.401 181 V N 4.661 124.616 119.914 0.068 0.000 2.540 181 V HA 0.241 4.361 4.120 0.000 0.000 0.302 181 V C -0.262 175.863 176.094 0.052 0.000 1.035 181 V CA -0.802 61.543 62.300 0.075 0.000 0.873 181 V CB 1.636 33.531 31.823 0.120 0.000 0.992 181 V HN 0.757 nan 8.190 nan 0.000 0.428 182 E N 4.077 124.298 120.200 0.035 0.000 2.227 182 E HA 0.567 4.917 4.350 0.000 0.000 0.282 182 E C -1.065 175.534 176.600 -0.000 0.000 1.015 182 E CA -0.480 55.932 56.400 0.020 0.000 0.823 182 E CB 1.108 30.820 29.700 0.020 0.000 1.081 182 E HN 0.567 nan 8.360 nan 0.000 0.396 183 L N 3.815 125.039 121.223 0.001 0.000 2.400 183 L HA 0.281 4.621 4.340 0.000 0.000 0.264 183 L C 1.668 178.528 176.870 -0.017 0.000 1.061 183 L CA -0.571 54.261 54.840 -0.012 0.000 0.799 183 L CB 0.628 42.694 42.059 0.011 0.000 1.240 183 L HN 0.645 nan 8.230 nan 0.000 0.461 184 K N 0.723 121.109 120.400 -0.024 0.000 2.228 184 K HA -0.227 4.093 4.320 0.000 0.000 0.205 184 K C 1.202 177.796 176.600 -0.010 0.000 1.045 184 K CA 2.102 58.378 56.287 -0.019 0.000 0.931 184 K CB -0.001 32.487 32.500 -0.020 0.000 0.727 184 K HN 0.803 nan 8.250 nan 0.000 0.458 185 D N -1.735 118.662 120.400 -0.006 0.000 2.339 185 D HA 0.034 4.674 4.640 0.000 0.000 0.217 185 D C 1.116 177.414 176.300 -0.004 0.000 1.050 185 D CA 0.840 54.837 54.000 -0.005 0.000 0.856 185 D CB 0.385 41.183 40.800 -0.004 0.000 0.922 185 D HN 0.417 nan 8.370 nan 0.000 0.518 186 G N 0.321 109.120 108.800 -0.002 0.000 2.241 186 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 186 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 186 G C 0.487 175.389 174.900 0.003 0.000 0.998 186 G CA 0.449 45.549 45.100 0.001 0.000 0.621 186 G HN 0.811 nan 8.290 nan 0.000 0.519 187 S N 0.125 115.825 115.700 -0.001 0.000 2.645 187 S HA 0.746 5.216 4.470 0.000 0.000 0.266 187 S C 0.257 174.858 174.600 0.000 0.000 1.258 187 S CA 0.771 58.969 58.200 -0.004 0.000 0.990 187 S CB 1.776 64.966 63.200 -0.016 0.000 0.967 187 S HN 1.677 nan 8.310 nan 0.000 0.556 188 T N -1.034 113.517 114.554 -0.006 0.000 2.924 188 T HA 0.775 5.125 4.350 0.000 0.000 0.291 188 T C -0.840 173.830 174.700 -0.051 0.000 1.045 188 T CA -1.136 60.960 62.100 -0.006 0.000 1.015 188 T CB 1.233 70.112 68.868 0.019 0.000 1.103 188 T HN 0.642 nan 8.240 nan 0.000 0.496 189 R N 0.925 121.397 120.500 -0.048 0.000 2.854 189 R HA 0.550 4.890 4.340 0.000 0.000 0.271 189 R C -0.783 175.422 176.300 -0.159 0.000 0.994 189 R CA -0.988 55.044 56.100 -0.114 0.000 0.945 189 R CB 1.702 31.966 30.300 -0.061 0.000 1.194 189 R HN 0.695 nan 8.270 nan 0.000 0.476 190 L N 2.514 123.562 121.223 -0.292 0.000 2.292 190 L HA 0.422 4.762 4.340 0.000 0.000 0.284 190 L C -0.233 176.602 176.870 -0.059 0.000 1.065 190 L CA -0.741 53.907 54.840 -0.320 0.000 0.806 190 L CB 0.640 42.222 42.059 -0.796 0.000 1.175 190 L HN 0.119 nan 8.230 nan 0.000 0.431 191 L N 5.125 126.407 121.223 0.098 0.000 2.333 191 L HA 0.468 4.808 4.340 0.000 0.000 0.280 191 L C -2.140 174.864 176.870 0.222 0.000 1.004 191 L CA -1.745 53.178 54.840 0.139 0.000 0.820 191 L CB 1.832 43.956 42.059 0.107 0.000 1.247 191 L HN 0.283 nan 8.230 nan 0.000 0.416 192 P HA -0.005 nan 4.420 nan 0.000 0.265 192 P C 0.700 177.932 177.300 -0.113 0.000 1.193 192 P CA -0.341 62.679 63.100 -0.133 0.000 0.765 192 P CB 0.896 32.529 31.700 -0.111 0.000 0.823 193 M N 3.622 123.104 119.600 -0.196 0.000 2.108 193 M HA -0.188 4.292 4.480 0.000 0.000 0.261 193 M C 1.658 177.919 176.300 -0.064 0.000 1.066 193 M CA 2.060 57.304 55.300 -0.092 0.000 1.107 193 M CB -1.391 31.144 32.600 -0.109 0.000 1.356 193 M HN 0.270 nan 8.290 nan 0.000 0.406 194 Q N -1.091 118.653 119.800 -0.094 0.000 2.508 194 Q HA -0.040 4.300 4.340 0.000 0.000 0.214 194 Q C 0.916 176.896 176.000 -0.034 0.000 0.979 194 Q CA 0.963 56.731 55.803 -0.059 0.000 0.911 194 Q CB -0.276 28.419 28.738 -0.071 0.000 0.969 194 Q HN 0.415 nan 8.270 nan 0.000 0.504 195 M N -0.167 119.416 119.600 -0.028 0.000 2.405 195 M HA 0.230 4.710 4.480 0.000 0.000 0.292 195 M C -0.253 176.053 176.300 0.010 0.000 1.111 195 M CA -0.073 55.220 55.300 -0.011 0.000 0.979 195 M CB 0.401 32.990 32.600 -0.018 0.000 1.426 195 M HN -0.019 nan 8.290 nan 0.000 0.509 196 V N -1.426 118.502 119.914 0.022 0.000 2.769 196 V HA 0.626 4.746 4.120 0.000 0.000 0.312 196 V C -0.575 175.555 176.094 0.060 0.000 1.061 196 V CA -1.007 61.323 62.300 0.049 0.000 0.931 196 V CB 2.810 34.669 31.823 0.061 0.000 1.010 196 V HN 0.258 nan 8.190 nan 0.000 0.433 197 K N 3.131 123.588 120.400 0.094 0.000 2.316 197 K HA 0.620 4.940 4.320 0.000 0.000 0.267 197 K C -1.137 175.518 176.600 0.092 0.000 1.025 197 K CA -0.617 55.727 56.287 0.094 0.000 0.896 197 K CB 1.640 34.212 32.500 0.121 0.000 1.124 197 K HN 0.758 nan 8.250 nan 0.000 0.451 198 V N 5.781 125.734 119.914 0.066 0.000 2.405 198 V HA 0.078 4.198 4.120 0.000 0.000 0.264 198 V C 0.136 176.259 176.094 0.050 0.000 1.048 198 V CA -0.181 62.155 62.300 0.059 0.000 0.966 198 V CB 0.629 32.482 31.823 0.049 0.000 1.015 198 V HN 0.802 nan 8.190 nan 0.000 0.477 199 Q N 2.675 122.506 119.800 0.051 0.000 2.252 199 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 199 Q C 1.371 177.389 176.000 0.031 0.000 1.020 199 Q CA -0.156 55.669 55.803 0.036 0.000 0.913 199 Q CB 1.303 30.059 28.738 0.031 0.000 1.286 199 Q HN 0.722 nan 8.270 nan 0.000 0.480 200 S N 0.413 116.126 115.700 0.022 0.000 2.399 200 S HA -0.160 4.310 4.470 0.000 0.000 0.231 200 S C 0.998 175.611 174.600 0.022 0.000 1.022 200 S CA 1.759 59.971 58.200 0.020 0.000 0.983 200 S CB -0.263 62.946 63.200 0.015 0.000 0.803 200 S HN 0.779 nan 8.310 nan 0.000 0.480 201 N N 1.381 120.094 118.700 0.022 0.000 2.170 201 N HA 0.174 4.914 4.740 0.000 0.000 0.222 201 N C 0.064 175.591 175.510 0.028 0.000 1.218 201 N CA -0.398 52.664 53.050 0.021 0.000 0.889 201 N CB 0.174 38.670 38.487 0.015 0.000 1.083 201 N HN 0.816 nan 8.380 nan 0.000 0.520 202 R N -1.983 118.540 120.500 0.038 0.000 2.741 202 R HA 0.536 4.876 4.340 0.000 0.000 0.276 202 R C -2.153 174.188 176.300 0.069 0.000 1.028 202 R CA -0.873 55.258 56.100 0.051 0.000 0.865 202 R CB 0.594 30.930 30.300 0.060 0.000 1.268 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.478 121.439 119.914 0.078 0.000 2.384 203 V HA 0.333 4.453 4.120 0.000 0.000 0.287 203 V C -0.885 175.291 176.094 0.137 0.000 1.020 203 V CA -0.631 61.728 62.300 0.098 0.000 0.850 203 V CB 1.092 32.965 31.823 0.084 0.000 0.987 203 V HN 0.735 nan 8.190 nan 0.000 0.436 204 H N 3.805 122.908 119.070 0.055 0.000 2.467 204 H HA 0.656 5.212 4.556 0.000 0.000 0.326 204 H C -0.888 174.493 175.328 0.089 0.000 1.094 204 H CA -0.399 55.688 56.048 0.065 0.000 1.253 204 H CB 1.716 31.506 29.762 0.046 0.000 1.439 204 H HN 0.394 nan 8.280 nan 0.000 0.479 205 V N 6.164 125.872 119.914 -0.344 0.000 2.293 205 V HA 0.057 4.177 4.120 0.000 0.000 0.275 205 V C 0.911 176.823 176.094 -0.304 0.000 1.021 205 V CA -0.694 61.506 62.300 -0.166 0.000 0.815 205 V CB 0.791 32.669 31.823 0.091 0.000 1.025 205 V HN 0.873 nan 8.190 nan 0.000 0.448 206 N N 5.010 123.618 118.700 -0.155 0.000 2.216 206 N HA -0.101 4.639 4.740 0.000 0.000 0.183 206 N C 1.835 177.326 175.510 -0.032 0.000 1.017 206 N CA 1.738 54.766 53.050 -0.038 0.000 0.861 206 N CB 0.174 38.716 38.487 0.091 0.000 0.986 206 N HN 0.698 nan 8.380 nan 0.000 0.428 207 A N 0.014 122.804 122.820 -0.049 0.000 1.972 207 A HA 0.109 4.429 4.320 0.000 0.000 0.219 207 A C 0.615 178.150 177.584 -0.083 0.000 1.169 207 A CA 0.753 52.750 52.037 -0.066 0.000 0.635 207 A CB -0.240 18.713 19.000 -0.078 0.000 0.810 207 A HN 0.298 nan 8.150 nan 0.000 0.446 208 L N 0.447 121.619 121.223 -0.085 0.000 2.365 208 L HA 0.367 4.707 4.340 0.000 0.000 0.273 208 L C 0.153 177.076 176.870 0.089 0.000 1.000 208 L CA -0.786 54.009 54.840 -0.075 0.000 0.819 208 L CB 2.176 44.040 42.059 -0.326 0.000 1.284 208 L HN 0.259 nan 8.230 nan 0.000 0.418 209 S N -0.133 115.631 115.700 0.106 0.000 2.614 209 S HA 0.128 4.598 4.470 0.000 0.000 0.265 209 S C 1.233 176.018 174.600 0.309 0.000 1.303 209 S CA -0.157 58.141 58.200 0.164 0.000 1.000 209 S CB 1.503 64.764 63.200 0.102 0.000 0.935 209 S HN 0.757 nan 8.310 nan 0.000 0.551 210 S N 0.783 116.622 115.700 0.232 0.000 2.387 210 S HA -0.239 4.231 4.470 0.000 0.000 0.230 210 S C 1.359 176.121 174.600 0.269 0.000 1.035 210 S CA 1.381 59.690 58.200 0.181 0.000 1.014 210 S CB -1.014 62.179 63.200 -0.010 0.000 0.836 210 S HN 0.923 nan 8.310 nan 0.000 0.466 211 D N 1.431 121.943 120.400 0.187 0.000 2.371 211 D HA -0.035 4.605 4.640 0.000 0.000 0.221 211 D C 1.585 177.993 176.300 0.181 0.000 0.986 211 D CA 0.413 54.502 54.000 0.149 0.000 0.899 211 D CB -0.299 40.558 40.800 0.094 0.000 0.902 211 D HN 0.480 nan 8.370 nan 0.000 0.530 212 L N -0.968 120.397 121.223 0.237 0.000 2.607 212 L HA 0.167 4.507 4.340 0.000 0.000 0.228 212 L C 1.572 178.576 176.870 0.223 0.000 1.123 212 L CA -0.262 54.705 54.840 0.212 0.000 0.890 212 L CB -0.186 41.954 42.059 0.135 0.000 1.103 212 L HN -0.178 nan 8.230 nan 0.000 0.468 213 F N 0.809 120.811 119.950 0.088 0.000 2.186 213 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 213 F C 2.589 178.380 175.800 -0.016 0.000 1.090 213 F CA 1.285 59.314 58.000 0.047 0.000 1.307 213 F CB -0.422 38.590 39.000 0.020 0.000 1.019 213 F HN 0.062 nan 8.300 nan 0.000 0.489 214 A N -0.020 122.898 122.820 0.163 0.000 1.972 214 A HA -0.060 4.260 4.320 0.000 0.000 0.219 214 A C 2.517 180.070 177.584 -0.052 0.000 1.169 214 A CA 1.632 53.697 52.037 0.047 0.000 0.635 214 A CB -1.536 17.491 19.000 0.046 0.000 0.810 214 A HN 0.391 nan 8.150 nan 0.000 0.446 215 G N -0.281 108.486 108.800 -0.055 0.000 2.484 215 G HA2 0.086 4.046 3.960 0.000 0.000 0.218 215 G HA3 0.086 4.046 3.960 0.000 0.000 0.218 215 G C 0.691 175.155 174.900 -0.728 0.000 1.130 215 G CA 0.104 45.086 45.100 -0.197 0.000 0.784 215 G HN 0.494 nan 8.290 nan 0.000 0.543 216 I N 2.314 122.423 120.570 -0.768 0.000 2.828 216 I HA 0.015 4.185 4.170 0.000 0.000 0.292 216 I C -1.848 173.919 176.117 -0.582 0.000 1.206 216 I CA -1.301 59.463 61.300 -0.893 0.000 1.420 216 I CB 0.548 38.309 38.000 -0.399 0.000 1.368 216 I HN -0.036 nan 8.210 nan 0.000 0.556 217 P HA -0.034 nan 4.420 nan 0.000 0.261 217 P C -0.220 176.898 177.300 -0.304 0.000 1.173 217 P CA 0.087 62.963 63.100 -0.372 0.000 0.760 217 P CB 0.256 31.745 31.700 -0.352 0.000 0.783 218 T N 1.009 115.414 114.554 -0.248 0.000 2.918 218 T HA 0.640 4.990 4.350 0.000 0.000 0.283 218 T C 0.527 175.099 174.700 -0.214 0.000 1.001 218 T CA -0.877 61.096 62.100 -0.211 0.000 1.041 218 T CB 0.494 69.269 68.868 -0.155 0.000 1.028 218 T HN 0.309 nan 8.240 nan 0.000 0.511 219 I N -0.402 120.044 120.570 -0.208 0.000 2.664 219 I HA 0.502 4.672 4.170 0.000 0.000 0.308 219 I C 1.179 177.227 176.117 -0.115 0.000 0.984 219 I CA -1.308 59.880 61.300 -0.186 0.000 1.213 219 I CB 1.514 39.377 38.000 -0.228 0.000 1.379 219 I HN 0.879 nan 8.210 nan 0.000 0.501 220 K N 1.826 122.173 120.400 -0.090 0.000 2.242 220 K HA 0.235 4.555 4.320 0.000 0.000 0.200 220 K C 0.140 176.722 176.600 -0.029 0.000 1.050 220 K CA 0.197 56.448 56.287 -0.060 0.000 0.981 220 K CB 0.050 32.515 32.500 -0.059 0.000 0.795 220 K HN 0.624 nan 8.250 nan 0.000 0.477 221 S N 2.417 118.110 115.700 -0.010 0.000 2.472 221 S HA 0.264 4.734 4.470 0.000 0.000 0.303 221 S C -2.245 172.397 174.600 0.069 0.000 1.099 221 S CA -1.430 56.783 58.200 0.021 0.000 1.077 221 S CB 1.856 65.070 63.200 0.024 0.000 1.031 221 S HN 0.106 nan 8.310 nan 0.000 0.487 222 P HA 0.069 nan 4.420 nan 0.000 0.249 222 P C 0.803 178.261 177.300 0.263 0.000 1.229 222 P CA 0.492 63.691 63.100 0.165 0.000 0.788 222 P CB -0.219 31.539 31.700 0.097 0.000 1.072 223 T N -3.402 111.235 114.554 0.139 0.000 3.084 223 T HA 0.240 4.590 4.350 0.000 0.000 0.270 223 T C 0.258 174.947 174.700 -0.018 0.000 1.008 223 T CA -0.376 61.693 62.100 -0.051 0.000 0.900 223 T CB -0.153 68.646 68.868 -0.114 0.000 1.084 223 T HN 0.292 nan 8.240 nan 0.000 0.538 224 E N -0.402 119.932 120.200 0.224 0.000 2.429 224 E HA 0.716 5.066 4.350 0.000 0.000 0.276 224 E C -1.928 174.837 176.600 0.276 0.000 0.953 224 E CA -1.243 55.304 56.400 0.244 0.000 0.787 224 E CB 2.299 32.052 29.700 0.088 0.000 1.307 224 E HN 0.014 nan 8.360 nan 0.000 0.458 225 V N 1.260 121.285 119.914 0.186 0.000 2.709 225 V HA 0.558 4.678 4.120 0.000 0.000 0.308 225 V C -0.611 175.471 176.094 -0.020 0.000 1.062 225 V CA 0.071 62.354 62.300 -0.029 0.000 0.901 225 V CB 2.094 33.758 31.823 -0.265 0.000 1.003 225 V HN 0.963 nan 8.190 nan 0.000 0.425 226 T N 3.893 118.412 114.554 -0.058 0.000 2.918 226 T HA 0.444 4.794 4.350 0.000 0.000 0.283 226 T C 1.334 176.018 174.700 -0.026 0.000 1.001 226 T CA -0.528 61.554 62.100 -0.030 0.000 1.041 226 T CB 1.297 70.142 68.868 -0.038 0.000 1.028 226 T HN 0.555 nan 8.240 nan 0.000 0.511 227 L N 0.802 122.028 121.223 0.005 0.000 2.051 227 L HA -0.109 4.231 4.340 0.000 0.000 0.214 227 L C 2.586 179.461 176.870 0.009 0.000 1.076 227 L CA 1.281 56.134 54.840 0.022 0.000 0.758 227 L CB -0.834 41.244 42.059 0.031 0.000 0.890 227 L HN 0.627 nan 8.230 nan 0.000 0.433 228 L N 0.021 121.237 121.223 -0.013 0.000 2.012 228 L HA -0.225 4.115 4.340 0.000 0.000 0.210 228 L C 2.431 179.223 176.870 -0.129 0.000 1.073 228 L CA 1.821 56.636 54.840 -0.042 0.000 0.748 228 L CB -0.456 41.569 42.059 -0.055 0.000 0.891 228 L HN 0.223 nan 8.230 nan 0.000 0.431 229 E N -0.690 119.421 120.200 -0.149 0.000 2.106 229 E HA -0.217 4.133 4.350 0.000 0.000 0.192 229 E C 2.034 178.524 176.600 -0.183 0.000 0.984 229 E CA 1.267 57.541 56.400 -0.210 0.000 0.806 229 E CB -0.182 29.386 29.700 -0.220 0.000 0.750 229 E HN 0.616 nan 8.360 nan 0.000 0.458 230 E N 0.956 121.091 120.200 -0.109 0.000 2.038 230 E HA -0.232 4.118 4.350 0.000 0.000 0.195 230 E C 1.738 178.368 176.600 0.051 0.000 1.000 230 E CA 1.434 57.834 56.400 0.000 0.000 0.803 230 E CB -0.099 29.667 29.700 0.111 0.000 0.750 230 E HN 0.172 nan 8.360 nan 0.000 0.448 231 D N 0.269 120.697 120.400 0.045 0.000 2.123 231 D HA -0.135 4.505 4.640 0.000 0.000 0.196 231 D C 1.786 178.145 176.300 0.098 0.000 0.992 231 D CA 1.205 55.268 54.000 0.105 0.000 0.833 231 D CB 0.080 40.980 40.800 0.167 0.000 0.954 231 D HN 0.062 nan 8.370 nan 0.000 0.455 232 K N -0.248 120.108 120.400 -0.073 0.000 2.057 232 K HA -0.047 4.273 4.320 0.000 0.000 0.206 232 K C 2.224 178.798 176.600 -0.043 0.000 1.050 232 K CA 0.666 56.840 56.287 -0.187 0.000 0.935 232 K CB -0.013 32.166 32.500 -0.534 0.000 0.715 232 K HN 0.201 nan 8.250 nan 0.000 0.439 233 I N 1.020 121.549 120.570 -0.069 0.000 2.142 233 I HA -0.352 3.818 4.170 0.000 0.000 0.240 233 I C 2.508 178.685 176.117 0.100 0.000 1.078 233 I CA 1.146 62.432 61.300 -0.023 0.000 1.343 233 I CB -0.372 37.570 38.000 -0.096 0.000 1.046 233 I HN 0.219 nan 8.210 nan 0.000 0.405 234 C N 0.781 120.154 119.300 0.122 0.000 2.432 234 C HA -0.104 4.356 4.460 0.000 0.000 0.277 234 C C 2.997 178.054 174.990 0.111 0.000 1.249 234 C CA 0.942 60.032 59.018 0.119 0.000 1.725 234 C CB -1.859 25.947 27.740 0.110 0.000 2.028 234 C HN 0.694 nan 8.230 nan 0.000 0.477 235 G N -1.054 107.832 108.800 0.144 0.000 2.476 235 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 235 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 235 G C 1.424 176.422 174.900 0.164 0.000 1.164 235 G CA 1.266 46.464 45.100 0.165 0.000 0.768 235 G HN 0.607 nan 8.290 nan 0.000 0.560 236 Y N 1.043 121.380 120.300 0.062 0.000 2.145 236 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 236 Y C 2.874 178.773 175.900 -0.002 0.000 1.145 236 Y CA 1.901 60.021 58.100 0.034 0.000 1.148 236 Y CB -0.208 38.241 38.460 -0.018 0.000 0.981 236 Y HN 0.050 nan 8.280 nan 0.000 0.507 237 V N 0.327 120.315 119.914 0.125 0.000 2.307 237 V HA -0.284 3.836 4.120 0.000 0.000 0.245 237 V C 2.683 178.738 176.094 -0.066 0.000 1.045 237 V CA 1.668 63.967 62.300 -0.002 0.000 1.024 237 V CB -1.603 30.236 31.823 0.025 0.000 0.651 237 V HN 0.556 nan 8.190 nan 0.000 0.449 238 A N 0.854 123.660 122.820 -0.024 0.000 1.908 238 A HA -0.160 4.161 4.320 0.000 0.000 0.218 238 A C 2.414 179.953 177.584 -0.075 0.000 1.181 238 A CA 2.064 54.078 52.037 -0.040 0.000 0.627 238 A CB -1.313 17.679 19.000 -0.012 0.000 0.818 238 A HN 0.554 nan 8.150 nan 0.000 0.445 239 G N -0.734 108.025 108.800 -0.069 0.000 2.462 239 G HA2 0.006 3.966 3.960 0.000 0.000 0.220 239 G HA3 0.006 3.966 3.960 0.000 0.000 0.220 239 G C 1.436 176.273 174.900 -0.105 0.000 1.121 239 G CA 1.216 46.283 45.100 -0.054 0.000 0.758 239 G HN 0.748 nan 8.290 nan 0.000 0.559 240 G N 0.908 109.610 108.800 -0.163 0.000 2.448 240 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 240 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 240 G C 1.751 176.583 174.900 -0.114 0.000 1.127 240 G CA 0.689 45.701 45.100 -0.146 0.000 0.766 240 G HN 0.450 nan 8.290 nan 0.000 0.552 241 L N -0.396 120.753 121.223 -0.123 0.000 2.013 241 L HA -0.126 4.214 4.340 0.000 0.000 0.212 241 L C 2.883 179.661 176.870 -0.153 0.000 1.073 241 L CA 1.816 56.589 54.840 -0.112 0.000 0.753 241 L CB -0.317 41.684 42.059 -0.097 0.000 0.890 241 L HN 0.285 nan 8.230 nan 0.000 0.432 242 M N -1.784 117.652 119.600 -0.274 0.000 2.248 242 M HA -0.136 4.344 4.480 0.000 0.000 0.265 242 M C 1.886 177.981 176.300 -0.342 0.000 1.079 242 M CA 1.575 56.634 55.300 -0.402 0.000 1.150 242 M CB 0.147 32.326 32.600 -0.702 0.000 1.366 242 M HN 0.106 nan 8.290 nan 0.000 0.433 243 Y N -0.659 119.599 120.300 -0.071 0.000 2.500 243 Y HA 0.323 4.873 4.550 0.000 0.000 0.270 243 Y C 2.176 178.038 175.900 -0.064 0.000 1.134 243 Y CA 0.522 58.580 58.100 -0.069 0.000 1.293 243 Y CB -0.531 37.875 38.460 -0.089 0.000 1.063 243 Y HN 0.301 nan 8.280 nan 0.000 0.534 244 A N -0.379 122.466 122.820 0.042 0.000 2.238 244 A HA 0.383 4.703 4.320 0.000 0.000 0.210 244 A C 2.277 179.873 177.584 0.019 0.000 1.179 244 A CA 0.713 52.764 52.037 0.023 0.000 0.827 244 A CB -0.636 18.360 19.000 -0.006 0.000 0.856 244 A HN 0.268 nan 8.150 nan 0.000 0.488 245 A N 1.496 124.319 122.820 0.005 0.000 1.958 245 A HA -0.113 4.207 4.320 0.000 0.000 0.221 245 A C 0.183 177.776 177.584 0.015 0.000 1.178 245 A CA 2.027 54.065 52.037 0.000 0.000 0.642 245 A CB -1.660 17.328 19.000 -0.021 0.000 0.816 245 A HN 0.433 nan 8.150 nan 0.000 0.453 246 P HA -0.184 nan 4.420 nan 0.000 0.218 246 P C 0.195 177.512 177.300 0.028 0.000 1.152 246 P CA 1.666 64.782 63.100 0.027 0.000 0.857 246 P CB -0.161 31.559 31.700 0.033 0.000 0.787 247 K N -0.321 120.099 120.400 0.032 0.000 3.173 247 K HA 0.248 4.568 4.320 0.000 0.000 0.255 247 K C 0.301 176.925 176.600 0.039 0.000 1.235 247 K CA -0.068 56.241 56.287 0.037 0.000 1.250 247 K CB -0.038 32.489 32.500 0.044 0.000 1.382 247 K HN -0.044 nan 8.250 nan 0.000 0.421 248 R N 1.705 122.225 120.500 0.033 0.000 3.776 248 R HA -0.011 4.329 4.340 0.000 0.000 0.314 248 R C -1.531 174.784 176.300 0.024 0.000 0.920 248 R CA -0.260 55.861 56.100 0.035 0.000 1.117 248 R CB 0.172 30.495 30.300 0.038 0.000 1.365 248 R HN 0.320 nan 8.270 nan 0.000 0.437 249 K N 2.260 122.673 120.400 0.023 0.000 4.854 249 K HA -0.165 4.155 4.320 0.000 0.000 0.338 249 K C -1.787 174.834 176.600 0.035 0.000 1.013 249 K CA 1.275 57.578 56.287 0.026 0.000 1.072 249 K CB -0.877 31.639 32.500 0.027 0.000 1.642 249 K HN 0.641 nan 8.250 nan 0.000 0.426 250 S N 0.136 115.854 115.700 0.030 0.000 2.794 250 S HA 1.020 5.490 4.470 0.000 0.000 0.299 250 S C -0.795 173.816 174.600 0.017 0.000 1.179 250 S CA -0.269 57.952 58.200 0.034 0.000 0.838 250 S CB 2.188 65.416 63.200 0.047 0.000 1.206 250 S HN 1.068 nan 8.310 nan 0.000 0.523 251 V N 0.000 119.919 119.914 0.008 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556