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 1jgx_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 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 0.000 176.315 176.300 0.025 0.000 2.045 11 D CA 0.000 54.018 54.000 0.031 0.000 0.868 11 D CB 0.000 40.812 40.800 0.020 0.000 0.688 12 L N 0.909 122.139 121.223 0.013 0.000 1.941 12 L HA -0.245 4.095 4.340 0.000 0.000 0.224 12 L C 2.882 179.745 176.870 -0.011 0.000 1.081 12 L CA 2.682 57.525 54.840 0.005 0.000 0.784 12 L CB -1.082 40.975 42.059 -0.002 0.000 0.894 12 L HN 0.742 nan 8.230 nan 0.000 0.436 13 A N -0.783 122.022 122.820 -0.025 0.000 1.909 13 A HA -0.351 3.969 4.320 0.000 0.000 0.221 13 A C 2.477 180.009 177.584 -0.087 0.000 1.223 13 A CA 2.708 54.715 52.037 -0.050 0.000 0.658 13 A CB -1.136 17.836 19.000 -0.046 0.000 0.831 13 A HN 0.473 nan 8.150 nan 0.000 0.462 14 S N -1.601 114.053 115.700 -0.077 0.000 2.442 14 S HA -0.077 4.393 4.470 0.000 0.000 0.236 14 S C 1.748 176.246 174.600 -0.170 0.000 1.007 14 S CA 1.378 59.489 58.200 -0.149 0.000 0.965 14 S CB -0.405 62.794 63.200 -0.002 0.000 0.773 14 S HN 0.438 nan 8.310 nan 0.000 0.504 15 L N 1.105 122.318 121.223 -0.016 0.000 2.084 15 L HA 0.304 4.644 4.340 0.000 0.000 0.202 15 L C 2.536 179.427 176.870 0.035 0.000 1.074 15 L CA 1.560 56.446 54.840 0.077 0.000 0.757 15 L CB -1.039 41.065 42.059 0.076 0.000 0.918 15 L HN 0.252 nan 8.230 nan 0.000 0.444 16 A N -0.247 122.570 122.820 -0.004 0.000 1.903 16 A HA -0.317 4.003 4.320 0.000 0.000 0.219 16 A C 2.276 179.867 177.584 0.011 0.000 1.191 16 A CA 2.499 54.536 52.037 0.001 0.000 0.638 16 A CB -1.102 17.880 19.000 -0.030 0.000 0.823 16 A HN 0.472 nan 8.150 nan 0.000 0.451 17 I N -2.037 118.480 120.570 -0.088 0.000 2.394 17 I HA -0.172 3.999 4.170 0.000 0.000 0.251 17 I C 2.033 178.200 176.117 0.083 0.000 1.136 17 I CA 1.290 62.542 61.300 -0.081 0.000 1.425 17 I CB -0.256 37.624 38.000 -0.198 0.000 1.079 17 I HN 0.408 nan 8.210 nan 0.000 0.425 18 Y N 0.009 120.466 120.300 0.262 0.000 2.286 18 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 18 Y C 2.760 178.819 175.900 0.266 0.000 1.124 18 Y CA 0.935 59.212 58.100 0.294 0.000 1.178 18 Y CB -1.226 37.343 38.460 0.181 0.000 1.010 18 Y HN 0.100 nan 8.280 nan 0.000 0.536 19 S N 0.372 116.260 115.700 0.314 0.000 2.353 19 S HA -0.247 4.223 4.470 0.000 0.000 0.222 19 S C 1.898 176.634 174.600 0.227 0.000 1.035 19 S CA 1.605 59.937 58.200 0.219 0.000 1.025 19 S CB -0.995 62.285 63.200 0.132 0.000 0.902 19 S HN 0.447 nan 8.310 nan 0.000 0.440 20 F N 0.920 120.911 119.950 0.068 0.000 2.065 20 F HA -0.197 4.330 4.527 0.000 0.000 0.298 20 F C 1.982 177.796 175.800 0.024 0.000 1.112 20 F CA 1.583 59.582 58.000 -0.001 0.000 1.212 20 F CB -0.473 38.412 39.000 -0.192 0.000 0.975 20 F HN 0.214 nan 8.300 nan 0.000 0.476 21 W N 0.471 121.991 121.300 0.366 0.000 2.338 21 W HA -0.195 4.465 4.660 0.000 0.000 0.304 21 W C 2.387 178.977 176.519 0.118 0.000 1.212 21 W CA 1.465 58.960 57.345 0.250 0.000 1.264 21 W CB -0.538 29.083 29.460 0.268 0.000 1.142 21 W HN 0.036 nan 8.180 nan 0.000 0.512 22 I N -1.089 119.679 120.570 0.330 0.000 2.179 22 I HA -0.323 3.847 4.170 0.000 0.000 0.242 22 I C 2.308 178.489 176.117 0.106 0.000 1.088 22 I CA 1.321 62.740 61.300 0.198 0.000 1.357 22 I CB -0.799 37.306 38.000 0.175 0.000 1.051 22 I HN -0.060 nan 8.210 nan 0.000 0.409 23 F N 1.686 121.588 119.950 -0.081 0.000 2.026 23 F HA -0.295 4.232 4.527 0.000 0.000 0.296 23 F C 2.225 177.900 175.800 -0.208 0.000 1.133 23 F CA 1.730 59.622 58.000 -0.181 0.000 1.188 23 F CB -0.699 38.110 39.000 -0.318 0.000 0.968 23 F HN -0.064 nan 8.300 nan 0.000 0.476 24 L N 0.768 121.675 121.223 -0.526 0.000 2.197 24 L HA -0.163 4.177 4.340 0.000 0.000 0.215 24 L C 2.288 179.016 176.870 -0.238 0.000 1.095 24 L CA 1.983 56.503 54.840 -0.534 0.000 0.764 24 L CB -1.299 40.517 42.059 -0.404 0.000 0.897 24 L HN 0.310 nan 8.230 nan 0.000 0.436 25 A N -1.209 121.567 122.820 -0.074 0.000 1.930 25 A HA 0.097 4.417 4.320 0.000 0.000 0.215 25 A C 2.324 179.920 177.584 0.019 0.000 1.176 25 A CA 1.031 53.093 52.037 0.042 0.000 0.632 25 A CB -1.229 17.832 19.000 0.101 0.000 0.819 25 A HN 0.467 nan 8.150 nan 0.000 0.445 26 G N -0.058 108.697 108.800 -0.075 0.000 2.408 26 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 26 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 26 G C 1.482 176.375 174.900 -0.011 0.000 1.150 26 G CA 1.135 46.221 45.100 -0.023 0.000 0.776 26 G HN 0.465 nan 8.290 nan 0.000 0.542 27 L N 0.749 121.802 121.223 -0.285 0.000 2.012 27 L HA -0.035 4.305 4.340 0.000 0.000 0.210 27 L C 2.544 179.409 176.870 -0.007 0.000 1.073 27 L CA 1.430 56.120 54.840 -0.250 0.000 0.748 27 L CB -0.370 41.338 42.059 -0.586 0.000 0.891 27 L HN 0.080 nan 8.230 nan 0.000 0.431 28 I N -0.985 119.572 120.570 -0.022 0.000 2.127 28 I HA -0.334 3.836 4.170 0.000 0.000 0.241 28 I C 2.503 178.644 176.117 0.040 0.000 1.075 28 I CA 1.697 63.007 61.300 0.017 0.000 1.334 28 I CB -1.312 36.728 38.000 0.067 0.000 1.040 28 I HN 0.415 nan 8.210 nan 0.000 0.405 29 Y N 1.354 121.692 120.300 0.064 0.000 2.040 29 Y HA -0.406 4.144 4.550 0.000 0.000 0.275 29 Y C 2.895 178.817 175.900 0.036 0.000 1.171 29 Y CA 2.474 60.667 58.100 0.156 0.000 1.123 29 Y CB -1.149 37.418 38.460 0.178 0.000 0.963 29 Y HN 0.270 nan 8.280 nan 0.000 0.493 30 Y N 0.268 120.565 120.300 -0.005 0.000 2.053 30 Y HA -0.320 4.230 4.550 0.000 0.000 0.277 30 Y C 2.233 178.017 175.900 -0.193 0.000 1.159 30 Y CA 2.284 60.323 58.100 -0.101 0.000 1.125 30 Y CB -0.953 37.494 38.460 -0.022 0.000 0.969 30 Y HN 0.218 nan 8.280 nan 0.000 0.492 31 L N 0.105 121.111 121.223 -0.362 0.000 2.081 31 L HA -0.263 4.077 4.340 0.000 0.000 0.212 31 L C 2.616 179.204 176.870 -0.470 0.000 1.080 31 L CA 1.751 56.319 54.840 -0.453 0.000 0.754 31 L CB -0.620 41.334 42.059 -0.174 0.000 0.893 31 L HN 0.331 nan 8.230 nan 0.000 0.433 32 Q N 0.110 119.601 119.800 -0.515 0.000 2.046 32 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 32 Q C 2.239 177.850 176.000 -0.649 0.000 0.975 32 Q CA 2.606 57.998 55.803 -0.685 0.000 0.836 32 Q CB -0.474 27.520 28.738 -1.241 0.000 0.896 32 Q HN 0.576 nan 8.270 nan 0.000 0.428 33 T N -1.537 112.632 114.554 -0.642 0.000 2.867 33 T HA -0.076 4.274 4.350 0.000 0.000 0.268 33 T C 1.528 175.984 174.700 -0.408 0.000 1.057 33 T CA 1.123 62.925 62.100 -0.497 0.000 1.136 33 T CB -0.278 68.322 68.868 -0.446 0.000 0.874 33 T HN 0.149 nan 8.240 nan 0.000 0.466 34 E N 1.870 121.785 120.200 -0.475 0.000 2.118 34 E HA -0.045 4.305 4.350 0.000 0.000 0.195 34 E C 1.738 178.174 176.600 -0.274 0.000 0.992 34 E CA 0.649 56.814 56.400 -0.391 0.000 0.804 34 E CB -0.449 28.916 29.700 -0.559 0.000 0.741 34 E HN 0.565 nan 8.360 nan 0.000 0.458 35 N N -0.030 118.490 118.700 -0.301 0.000 2.421 35 N HA 0.032 4.772 4.740 0.000 0.000 0.201 35 N C 0.663 176.060 175.510 -0.189 0.000 1.198 35 N CA 0.226 53.150 53.050 -0.210 0.000 0.838 35 N CB 0.147 38.509 38.487 -0.208 0.000 1.011 35 N HN 0.223 nan 8.380 nan 0.000 0.463 36 M N -0.690 118.758 119.600 -0.253 0.000 2.484 36 M HA 0.197 4.677 4.480 0.000 0.000 0.307 36 M C 1.150 177.394 176.300 -0.094 0.000 1.149 36 M CA -0.079 55.039 55.300 -0.303 0.000 0.972 36 M CB 0.595 32.804 32.600 -0.651 0.000 1.400 36 M HN -0.095 nan 8.290 nan 0.000 0.508 37 R N 0.707 121.181 120.500 -0.045 0.000 2.236 37 R HA 0.074 4.414 4.340 0.000 0.000 0.208 37 R C 0.026 176.362 176.300 0.060 0.000 1.036 37 R CA 0.761 56.868 56.100 0.012 0.000 1.001 37 R CB 0.291 30.605 30.300 0.023 0.000 0.896 37 R HN 0.348 nan 8.270 nan 0.000 0.464 38 E N -0.900 119.349 120.200 0.081 0.000 2.272 38 E HA 0.285 4.635 4.350 0.000 0.000 0.269 38 E C 0.052 176.722 176.600 0.115 0.000 0.877 38 E CA -0.096 56.349 56.400 0.076 0.000 0.755 38 E CB 2.055 31.779 29.700 0.038 0.000 1.192 38 E HN 0.173 nan 8.360 nan 0.000 0.422 39 G N 1.926 110.759 108.800 0.056 0.000 2.268 39 G HA2 -0.286 3.674 3.960 0.000 0.000 0.240 39 G HA3 -0.286 3.674 3.960 0.000 0.000 0.240 39 G C -0.267 174.560 174.900 -0.121 0.000 1.010 39 G CA 0.060 45.141 45.100 -0.032 0.000 0.618 39 G HN 0.433 nan 8.290 nan 0.000 0.516 40 Y N 1.943 122.230 120.300 -0.022 0.000 2.403 40 Y HA 0.596 5.146 4.550 0.000 0.000 0.323 40 Y C -1.498 174.395 175.900 -0.011 0.000 1.226 40 Y CA -1.907 56.183 58.100 -0.016 0.000 1.235 40 Y CB 1.034 39.484 38.460 -0.017 0.000 1.248 40 Y HN 0.051 nan 8.280 nan 0.000 0.489 41 P HA 0.201 nan 4.420 nan 0.000 0.274 41 P C -0.773 176.488 177.300 -0.064 0.000 1.256 41 P CA -0.485 62.697 63.100 0.136 0.000 0.795 41 P CB 0.685 32.445 31.700 0.100 0.000 1.038 42 L N 0.043 121.205 121.223 -0.102 0.000 2.466 42 L HA 0.326 4.666 4.340 0.000 0.000 0.257 42 L C 1.004 177.823 176.870 -0.084 0.000 1.189 42 L CA -0.009 54.726 54.840 -0.176 0.000 0.813 42 L CB -0.046 41.926 42.059 -0.145 0.000 1.118 42 L HN 0.469 nan 8.230 nan 0.000 0.471 43 E N -0.057 120.091 120.200 -0.088 0.000 2.446 43 E HA 0.407 4.757 4.350 0.000 0.000 0.276 43 E C -1.422 175.151 176.600 -0.046 0.000 0.969 43 E CA -1.065 55.302 56.400 -0.055 0.000 0.800 43 E CB 1.146 30.810 29.700 -0.059 0.000 1.341 43 E HN 0.414 nan 8.360 nan 0.000 0.460 44 N N 0.819 119.501 118.700 -0.029 0.000 2.379 44 N HA 0.050 4.790 4.740 0.000 0.000 0.260 44 N C 0.535 176.030 175.510 -0.025 0.000 1.254 44 N CA -0.122 52.919 53.050 -0.016 0.000 0.958 44 N CB 0.583 39.068 38.487 -0.002 0.000 1.208 44 N HN 0.535 nan 8.380 nan 0.000 0.532 45 E N -0.018 120.180 120.200 -0.003 0.000 2.333 45 E HA -0.188 4.162 4.350 0.000 0.000 0.198 45 E C 0.194 176.771 176.600 -0.038 0.000 1.007 45 E CA 1.030 57.418 56.400 -0.020 0.000 0.845 45 E CB -0.094 29.655 29.700 0.082 0.000 0.766 45 E HN 0.568 nan 8.360 nan 0.000 0.507 46 D N -0.839 119.553 120.400 -0.013 0.000 2.340 46 D HA 0.041 4.682 4.640 0.000 0.000 0.220 46 D C 1.219 177.501 176.300 -0.031 0.000 1.039 46 D CA 0.634 54.625 54.000 -0.016 0.000 0.866 46 D CB 0.275 41.075 40.800 -0.000 0.000 0.913 46 D HN 0.135 nan 8.370 nan 0.000 0.523 47 G N -0.057 108.718 108.800 -0.041 0.000 2.141 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 47 G C 0.396 175.277 174.900 -0.031 0.000 0.982 47 G CA 0.462 45.535 45.100 -0.045 0.000 0.662 47 G HN 0.758 nan 8.290 nan 0.000 0.527 48 T N -1.522 113.019 114.554 -0.022 0.000 2.934 48 T HA 0.662 5.012 4.350 0.000 0.000 0.283 48 T C -2.636 172.056 174.700 -0.014 0.000 1.005 48 T CA -1.956 60.136 62.100 -0.014 0.000 1.041 48 T CB 2.412 71.276 68.868 -0.007 0.000 1.042 48 T HN -0.009 nan 8.240 nan 0.000 0.505 49 P HA 0.287 nan 4.420 nan 0.000 0.263 49 P C -0.436 176.864 177.300 -0.001 0.000 1.195 49 P CA -0.032 63.066 63.100 -0.003 0.000 0.762 49 P CB 0.059 31.762 31.700 0.006 0.000 0.799 50 A N 4.008 126.826 122.820 -0.004 0.000 2.445 50 A HA 0.426 4.746 4.320 0.000 0.000 0.242 50 A C 1.597 179.188 177.584 0.012 0.000 1.075 50 A CA 0.390 52.428 52.037 0.001 0.000 0.777 50 A CB -0.063 18.933 19.000 -0.007 0.000 1.013 50 A HN 0.584 nan 8.150 nan 0.000 0.493 51 A N 2.323 125.151 122.820 0.013 0.000 1.834 51 A HA -0.108 4.212 4.320 0.000 0.000 0.216 51 A C 1.258 178.855 177.584 0.023 0.000 1.203 51 A CA 1.884 53.931 52.037 0.016 0.000 0.621 51 A CB -0.805 18.203 19.000 0.014 0.000 0.841 51 A HN 1.006 nan 8.150 nan 0.000 0.446 52 N N -0.232 118.483 118.700 0.025 0.000 2.444 52 N HA 0.217 4.957 4.740 0.000 0.000 0.271 52 N C 0.204 175.746 175.510 0.053 0.000 1.069 52 N CA -0.098 52.973 53.050 0.034 0.000 0.965 52 N CB 0.868 39.373 38.487 0.029 0.000 1.092 52 N HN 0.256 nan 8.380 nan 0.000 0.476 53 Q N 2.264 122.107 119.800 0.071 0.000 2.247 53 Q HA 0.270 4.610 4.340 0.000 0.000 0.211 53 Q C 0.436 176.524 176.000 0.146 0.000 0.861 53 Q CA 0.262 56.138 55.803 0.122 0.000 0.949 53 Q CB 0.507 29.321 28.738 0.127 0.000 1.115 53 Q HN 0.900 nan 8.270 nan 0.000 0.507 54 G N 2.072 110.929 108.800 0.096 0.000 2.655 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.680 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.680 54 G C -1.956 172.960 174.900 0.027 0.000 1.302 54 G CA -0.243 44.911 45.100 0.090 0.000 0.872 54 G HN 0.051 nan 8.290 nan 0.000 0.540 55 P HA 0.103 nan 4.420 nan 0.000 0.215 55 P C 0.837 177.998 177.300 -0.231 0.000 1.157 55 P CA 0.906 63.870 63.100 -0.227 0.000 0.856 55 P CB 0.007 31.436 31.700 -0.453 0.000 0.786 56 F N 3.032 122.987 119.950 0.008 0.000 2.538 56 F HA 0.230 4.757 4.527 0.000 0.000 0.371 56 F C -1.167 174.583 175.800 -0.083 0.000 1.087 56 F CA -2.026 55.941 58.000 -0.056 0.000 1.250 56 F CB -0.698 38.188 39.000 -0.190 0.000 1.110 56 F HN 0.056 nan 8.300 nan 0.000 0.570 57 P HA 0.265 nan 4.420 nan 0.000 0.279 57 P C -0.642 176.640 177.300 -0.030 0.000 1.276 57 P CA -0.555 62.572 63.100 0.044 0.000 0.801 57 P CB 1.338 33.086 31.700 0.079 0.000 1.127 58 L N 1.447 122.654 121.223 -0.026 0.000 2.417 58 L HA 0.294 4.634 4.340 0.000 0.000 0.268 58 L C -1.521 175.317 176.870 -0.052 0.000 1.158 58 L CA -1.633 53.171 54.840 -0.060 0.000 0.819 58 L CB 0.661 42.713 42.059 -0.013 0.000 1.112 58 L HN 0.365 nan 8.230 nan 0.000 0.458 59 P HA 0.208 nan 4.420 nan 0.000 0.278 59 P C -1.326 175.959 177.300 -0.026 0.000 1.258 59 P CA -0.729 62.335 63.100 -0.059 0.000 0.811 59 P CB 0.894 32.533 31.700 -0.101 0.000 1.063 60 K N 1.127 121.521 120.400 -0.009 0.000 2.258 60 K HA 0.262 4.582 4.320 0.000 0.000 0.264 60 K C -2.061 174.528 176.600 -0.018 0.000 1.007 60 K CA -1.254 55.030 56.287 -0.005 0.000 0.941 60 K CB -0.708 31.794 32.500 0.003 0.000 0.966 60 K HN 0.372 nan 8.250 nan 0.000 0.480 61 P HA -0.026 nan 4.420 nan 0.000 0.269 61 P C -0.992 176.276 177.300 -0.053 0.000 1.215 61 P CA 0.030 63.116 63.100 -0.023 0.000 0.780 61 P CB 0.472 32.165 31.700 -0.011 0.000 0.898 62 K N -0.332 120.016 120.400 -0.086 0.000 2.435 62 K HA 0.745 5.065 4.320 0.000 0.000 0.251 62 K C -1.338 175.127 176.600 -0.224 0.000 0.954 62 K CA -0.726 55.452 56.287 -0.181 0.000 0.820 62 K CB 1.467 33.806 32.500 -0.269 0.000 1.292 62 K HN 0.181 nan 8.250 nan 0.000 0.436 63 T N 2.182 116.569 114.554 -0.279 0.000 2.841 63 T HA 0.442 4.792 4.350 0.000 0.000 0.285 63 T C -1.090 173.438 174.700 -0.287 0.000 0.991 63 T CA -0.527 61.452 62.100 -0.202 0.000 0.966 63 T CB 0.212 69.033 68.868 -0.078 0.000 0.962 63 T HN 0.355 nan 8.240 nan 0.000 0.438 64 F N 2.129 122.076 119.950 -0.005 0.000 2.385 64 F HA 0.535 5.062 4.527 0.000 0.000 0.336 64 F C 0.376 176.169 175.800 -0.012 0.000 1.100 64 F CA -1.255 56.739 58.000 -0.010 0.000 1.116 64 F CB 0.778 39.772 39.000 -0.010 0.000 1.166 64 F HN 0.356 nan 8.300 nan 0.000 0.511 65 I N 4.639 125.308 120.570 0.166 0.000 2.316 65 I HA 0.173 4.343 4.170 0.000 0.000 0.286 65 I C -0.368 175.787 176.117 0.064 0.000 1.107 65 I CA -0.087 61.262 61.300 0.083 0.000 1.219 65 I CB -0.103 37.919 38.000 0.038 0.000 1.455 65 I HN 0.303 nan 8.210 nan 0.000 0.498 66 L N 7.558 128.816 121.223 0.058 0.000 2.525 66 L HA 0.146 4.486 4.340 0.000 0.000 0.278 66 L C -1.652 175.195 176.870 -0.038 0.000 1.218 66 L CA -1.287 53.556 54.840 0.006 0.000 0.878 66 L CB -0.391 41.675 42.059 0.012 0.000 1.127 66 L HN 0.326 nan 8.230 nan 0.000 0.492 67 P HA 0.053 nan 4.420 nan 0.000 0.279 67 P C -0.436 176.751 177.300 -0.187 0.000 1.282 67 P CA -0.192 62.755 63.100 -0.256 0.000 0.788 67 P CB 0.418 31.811 31.700 -0.512 0.000 1.139 68 H N -1.196 117.868 119.070 -0.010 0.000 2.820 68 H HA -0.169 4.387 4.556 0.000 0.000 0.295 68 H C 1.304 176.630 175.328 -0.004 0.000 1.187 68 H CA 1.231 57.272 56.048 -0.013 0.000 1.144 68 H CB -2.377 27.373 29.762 -0.019 0.000 1.354 68 H HN 0.931 nan 8.280 nan 0.000 0.395 69 G N -0.187 108.667 108.800 0.089 0.000 2.196 69 G HA2 -0.457 3.503 3.960 0.000 0.000 0.268 69 G HA3 -0.457 3.503 3.960 0.000 0.000 0.268 69 G C 1.408 176.340 174.900 0.053 0.000 0.975 69 G CA 0.586 45.722 45.100 0.059 0.000 0.648 69 G HN 0.462 nan 8.290 nan 0.000 0.538 70 R N 0.861 121.399 120.500 0.063 0.000 2.355 70 R HA 0.167 4.507 4.340 0.000 0.000 0.219 70 R C 1.932 178.255 176.300 0.038 0.000 1.107 70 R CA 1.684 57.816 56.100 0.052 0.000 1.021 70 R CB -1.046 29.287 30.300 0.055 0.000 0.852 70 R HN 1.794 nan 8.270 nan 0.000 0.475 71 G N -0.476 108.345 108.800 0.035 0.000 2.482 71 G HA2 -0.281 3.679 3.960 0.000 0.000 0.214 71 G HA3 -0.281 3.679 3.960 0.000 0.000 0.214 71 G C -0.205 174.719 174.900 0.041 0.000 1.271 71 G CA -0.147 44.973 45.100 0.034 0.000 0.944 71 G HN 0.377 nan 8.290 nan 0.000 0.568 72 T N -2.368 112.214 114.554 0.047 0.000 2.858 72 T HA 0.847 5.197 4.350 0.000 0.000 0.285 72 T C -0.848 173.902 174.700 0.083 0.000 1.052 72 T CA 0.061 62.202 62.100 0.067 0.000 1.009 72 T CB 2.105 71.006 68.868 0.054 0.000 1.241 72 T HN 2.212 nan 8.240 nan 0.000 0.542 73 L N -0.180 121.120 121.223 0.129 0.000 2.493 73 L HA 0.740 5.080 4.340 0.000 0.000 0.265 73 L C -1.307 175.673 176.870 0.183 0.000 0.954 73 L CA -0.073 54.857 54.840 0.150 0.000 0.844 73 L CB 2.364 44.524 42.059 0.168 0.000 1.302 73 L HN 0.926 nan 8.230 nan 0.000 0.405 74 T N 4.602 119.231 114.554 0.125 0.000 2.847 74 T HA 0.706 5.056 4.350 0.000 0.000 0.291 74 T C -1.069 173.686 174.700 0.093 0.000 0.998 74 T CA -0.327 61.827 62.100 0.090 0.000 0.967 74 T CB 1.252 70.145 68.868 0.040 0.000 0.954 74 T HN 0.680 nan 8.240 nan 0.000 0.441 75 V N 2.798 122.778 119.914 0.110 0.000 2.735 75 V HA 0.826 4.946 4.120 0.000 0.000 0.310 75 V C -2.708 173.416 176.094 0.049 0.000 1.061 75 V CA -2.955 59.403 62.300 0.095 0.000 0.913 75 V CB 1.853 33.766 31.823 0.150 0.000 1.005 75 V HN 0.524 nan 8.190 nan 0.000 0.428 76 P HA 0.595 nan 4.420 nan 0.000 0.274 76 P C -0.006 177.319 177.300 0.040 0.000 1.246 76 P CA 0.339 63.465 63.100 0.043 0.000 0.795 76 P CB 1.590 33.311 31.700 0.036 0.000 1.006 77 G N -0.291 108.534 108.800 0.042 0.000 2.550 77 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 77 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 77 G C -3.168 171.750 174.900 0.029 0.000 1.402 77 G CA -1.078 44.042 45.100 0.034 0.000 0.784 77 G HN 0.231 nan 8.290 nan 0.000 0.482 78 P HA 0.139 nan 4.420 nan 0.000 0.256 78 P C -0.584 176.723 177.300 0.012 0.000 1.173 78 P CA 0.528 63.637 63.100 0.016 0.000 0.768 78 P CB 0.393 32.102 31.700 0.014 0.000 0.758 79 E N 1.857 122.060 120.200 0.006 0.000 2.146 79 E HA 0.362 4.712 4.350 0.000 0.000 0.282 79 E C -0.296 176.294 176.600 -0.016 0.000 0.989 79 E CA -0.123 56.274 56.400 -0.005 0.000 0.799 79 E CB 1.572 31.267 29.700 -0.010 0.000 1.088 79 E HN 0.195 nan 8.360 nan 0.000 0.397 80 S N 2.538 118.226 115.700 -0.019 0.000 2.572 80 S HA 0.149 4.619 4.470 0.000 0.000 0.274 80 S C 0.572 175.147 174.600 -0.041 0.000 1.150 80 S CA -0.577 57.607 58.200 -0.028 0.000 0.944 80 S CB 1.080 64.270 63.200 -0.016 0.000 1.071 80 S HN 0.305 nan 8.310 nan 0.000 0.479 81 E N 1.814 121.977 120.200 -0.063 0.000 2.204 81 E HA -0.070 4.280 4.350 0.000 0.000 0.195 81 E C -0.179 176.368 176.600 -0.088 0.000 0.990 81 E CA 0.768 57.111 56.400 -0.096 0.000 0.821 81 E CB -0.217 29.407 29.700 -0.126 0.000 0.750 81 E HN 0.803 nan 8.360 nan 0.000 0.477 82 D N 0.518 120.887 120.400 -0.051 0.000 2.737 82 D HA -0.222 4.418 4.640 0.000 0.000 0.233 82 D C 0.002 176.289 176.300 -0.022 0.000 1.155 82 D CA 1.293 55.280 54.000 -0.021 0.000 0.667 82 D CB -1.158 39.646 40.800 0.007 0.000 1.060 82 D HN 0.448 nan 8.370 nan 0.000 0.427 83 R N -2.179 118.281 120.500 -0.067 0.000 2.753 83 R HA 0.566 4.906 4.340 0.000 0.000 0.272 83 R C -3.217 173.026 176.300 -0.096 0.000 1.034 83 R CA -1.381 54.673 56.100 -0.076 0.000 0.869 83 R CB 0.816 30.983 30.300 -0.222 0.000 1.264 83 R HN -0.200 nan 8.270 nan 0.000 0.481 84 P HA 0.335 nan 4.420 nan 0.000 0.282 84 P C -0.608 176.640 177.300 -0.087 0.000 1.249 84 P CA -0.507 62.561 63.100 -0.054 0.000 0.806 84 P CB 0.868 32.561 31.700 -0.013 0.000 0.984 85 I N 1.765 122.287 120.570 -0.079 0.000 2.405 85 I HA 0.218 4.388 4.170 0.000 0.000 0.280 85 I C 0.628 176.716 176.117 -0.049 0.000 1.027 85 I CA -1.196 60.052 61.300 -0.087 0.000 1.161 85 I CB 0.716 38.653 38.000 -0.106 0.000 1.300 85 I HN 0.397 nan 8.210 nan 0.000 0.463 86 A N 8.554 131.353 122.820 -0.035 0.000 2.981 86 A HA 0.562 4.882 4.320 0.000 0.000 0.280 86 A C -0.056 177.523 177.584 -0.008 0.000 1.743 86 A CA 0.189 52.216 52.037 -0.016 0.000 1.430 86 A CB -0.412 18.583 19.000 -0.009 0.000 1.085 86 A HN 0.694 nan 8.150 nan 0.000 0.597 87 L N 0.602 121.825 121.223 -0.000 0.000 2.424 87 L HA 0.807 5.147 4.340 0.000 0.000 0.258 87 L C -0.103 176.797 176.870 0.050 0.000 0.995 87 L CA -0.642 54.216 54.840 0.030 0.000 0.821 87 L CB 2.412 44.490 42.059 0.032 0.000 1.383 87 L HN 0.495 nan 8.230 nan 0.000 0.410 88 A N 1.661 124.529 122.820 0.080 0.000 2.449 88 A HA 0.673 4.993 4.320 0.000 0.000 0.302 88 A C -0.885 176.765 177.584 0.110 0.000 1.048 88 A CA -0.636 51.449 52.037 0.079 0.000 0.708 88 A CB 1.869 20.890 19.000 0.036 0.000 1.274 88 A HN 0.757 nan 8.150 nan 0.000 0.410 89 R N 0.363 120.935 120.500 0.119 0.000 2.679 89 R HA 0.245 4.585 4.340 0.000 0.000 0.268 89 R C 0.940 177.206 176.300 -0.057 0.000 1.044 89 R CA 1.150 57.271 56.100 0.035 0.000 1.105 89 R CB 0.409 30.743 30.300 0.057 0.000 0.989 89 R HN 0.860 nan 8.270 nan 0.000 0.447 90 T N -0.793 113.678 114.554 -0.139 0.000 3.084 90 T HA 0.485 4.835 4.350 0.000 0.000 0.270 90 T C -0.182 174.403 174.700 -0.192 0.000 1.008 90 T CA 0.011 62.037 62.100 -0.123 0.000 0.900 90 T CB 0.657 69.469 68.868 -0.095 0.000 1.084 90 T HN 0.557 nan 8.240 nan 0.000 0.538 91 A N 0.646 123.344 122.820 -0.203 0.000 2.612 91 A HA 0.627 4.947 4.320 0.000 0.000 0.293 91 A C 0.456 177.949 177.584 -0.152 0.000 1.075 91 A CA -0.283 51.575 52.037 -0.297 0.000 0.680 91 A CB 0.813 19.398 19.000 -0.692 0.000 1.279 91 A HN 0.691 nan 8.150 nan 0.000 0.411 92 V N -0.610 119.220 119.914 -0.141 0.000 3.630 92 V HA 0.341 4.461 4.120 0.000 0.000 0.273 92 V C 0.560 176.650 176.094 -0.007 0.000 1.248 92 V CA 1.120 63.385 62.300 -0.057 0.000 1.170 92 V CB -1.701 30.089 31.823 -0.055 0.000 0.899 92 V HN 1.292 nan 8.190 nan 0.000 0.457 93 S N -1.158 114.558 115.700 0.025 0.000 2.704 93 S HA 0.744 5.214 4.470 0.000 0.000 0.296 93 S C -0.685 174.044 174.600 0.215 0.000 1.138 93 S CA -0.851 57.423 58.200 0.123 0.000 0.875 93 S CB 1.999 65.300 63.200 0.168 0.000 1.151 93 S HN 0.235 nan 8.310 nan 0.000 0.500 94 E N 0.074 120.379 120.200 0.175 0.000 2.391 94 E HA 0.562 4.912 4.350 0.000 0.000 0.255 94 E C 1.304 177.975 176.600 0.118 0.000 1.187 94 E CA 0.853 57.339 56.400 0.144 0.000 0.941 94 E CB -0.145 29.600 29.700 0.075 0.000 1.010 94 E HN 1.335 nan 8.360 nan 0.000 0.458 95 G N -0.693 108.113 108.800 0.010 0.000 2.176 95 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 95 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 95 G C -0.128 174.485 174.900 -0.479 0.000 0.979 95 G CA 0.009 44.968 45.100 -0.235 0.000 0.641 95 G HN 0.238 nan 8.290 nan 0.000 0.530 96 F N 0.925 120.836 119.950 -0.065 0.000 2.483 96 F HA 0.648 5.175 4.527 0.000 0.000 0.329 96 F C -1.747 173.924 175.800 -0.216 0.000 1.064 96 F CA -2.547 55.379 58.000 -0.123 0.000 0.986 96 F CB 1.047 39.962 39.000 -0.141 0.000 1.218 96 F HN -0.198 nan 8.300 nan 0.000 0.484 97 P HA 0.052 nan 4.420 nan 0.000 0.268 97 P C -1.116 176.084 177.300 -0.167 0.000 1.208 97 P CA 0.174 63.281 63.100 0.011 0.000 0.777 97 P CB 0.327 32.059 31.700 0.054 0.000 0.875 98 H N 0.433 119.537 119.070 0.057 0.000 2.511 98 H HA 0.505 5.061 4.556 -0.000 0.000 0.328 98 H C -0.108 175.240 175.328 0.034 0.000 1.044 98 H CA -0.751 55.322 56.048 0.041 0.000 1.212 98 H CB 1.626 31.403 29.762 0.024 0.000 1.428 98 H HN 0.440 nan 8.280 nan 0.000 0.483 99 A N 4.995 127.868 122.820 0.089 0.000 2.302 99 A HA 0.408 4.728 4.320 0.000 0.000 0.285 99 A C -2.383 175.232 177.584 0.052 0.000 1.105 99 A CA -1.648 50.426 52.037 0.062 0.000 0.816 99 A CB 0.160 19.178 19.000 0.030 0.000 1.067 99 A HN 0.401 nan 8.150 nan 0.000 0.489 100 P HA 0.161 nan 4.420 nan 0.000 0.276 100 P C 0.716 178.008 177.300 -0.013 0.000 1.253 100 P CA 0.156 63.252 63.100 -0.006 0.000 0.766 100 P CB 0.799 32.466 31.700 -0.055 0.000 0.845 101 T N 0.112 114.661 114.554 -0.008 0.000 3.148 101 T HA 0.311 4.661 4.350 0.000 0.000 0.253 101 T C 0.903 175.593 174.700 -0.017 0.000 1.134 101 T CA 0.396 62.491 62.100 -0.008 0.000 1.051 101 T CB -0.279 68.588 68.868 -0.001 0.000 0.959 101 T HN 0.423 nan 8.240 nan 0.000 0.525 102 G N 0.293 109.075 108.800 -0.030 0.000 2.933 102 G HA2 0.420 4.380 3.960 0.000 0.000 0.203 102 G HA3 0.420 4.380 3.960 0.000 0.000 0.203 102 G C -1.800 173.060 174.900 -0.066 0.000 1.170 102 G CA -0.512 44.568 45.100 -0.034 0.000 0.880 102 G HN 0.173 nan 8.290 nan 0.000 0.573 103 D N 1.589 121.951 120.400 -0.064 0.000 2.380 103 D HA 0.337 4.977 4.640 0.000 0.000 0.230 103 D C -0.779 175.430 176.300 -0.151 0.000 1.154 103 D CA -2.168 51.767 54.000 -0.108 0.000 0.859 103 D CB 1.767 42.535 40.800 -0.054 0.000 1.045 103 D HN -0.020 nan 8.370 nan 0.000 0.495 104 P HA -0.233 nan 4.420 nan 0.000 0.217 104 P C 1.718 178.899 177.300 -0.199 0.000 1.151 104 P CA 1.147 64.033 63.100 -0.358 0.000 0.849 104 P CB 0.263 31.413 31.700 -0.918 0.000 0.787 105 M N -0.639 118.817 119.600 -0.239 0.000 2.067 105 M HA -0.148 4.332 4.480 0.000 0.000 0.260 105 M C 2.281 178.674 176.300 0.155 0.000 1.069 105 M CA 1.876 57.158 55.300 -0.030 0.000 1.117 105 M CB -1.191 31.351 32.600 -0.095 0.000 1.334 105 M HN -0.100 nan 8.290 nan 0.000 0.407 106 K N 0.717 121.183 120.400 0.110 0.000 2.057 106 K HA -0.117 4.203 4.320 0.000 0.000 0.207 106 K C 1.436 178.122 176.600 0.143 0.000 1.049 106 K CA 1.302 57.670 56.287 0.135 0.000 0.931 106 K CB -0.240 32.302 32.500 0.071 0.000 0.714 106 K HN 0.284 nan 8.250 nan 0.000 0.440 107 D N -0.926 119.534 120.400 0.099 0.000 2.347 107 D HA 0.031 4.671 4.640 0.000 0.000 0.215 107 D C 0.473 176.874 176.300 0.169 0.000 0.976 107 D CA 1.089 55.156 54.000 0.111 0.000 0.884 107 D CB 0.181 41.002 40.800 0.034 0.000 0.915 107 D HN 0.378 nan 8.370 nan 0.000 0.526 108 G N 1.284 110.214 108.800 0.217 0.000 2.289 108 G HA2 -0.206 3.755 3.960 0.000 0.000 0.280 108 G HA3 -0.206 3.755 3.960 0.000 0.000 0.280 108 G C 0.337 175.263 174.900 0.043 0.000 1.089 108 G CA 0.496 45.753 45.100 0.261 0.000 0.939 108 G HN 0.356 nan 8.290 nan 0.000 0.499 109 V N -2.811 117.138 119.914 0.057 0.000 3.019 109 V HA 1.019 5.139 4.120 0.000 0.000 0.317 109 V C 1.542 177.708 176.094 0.120 0.000 1.094 109 V CA 0.048 62.365 62.300 0.030 0.000 1.000 109 V CB 1.239 33.069 31.823 0.010 0.000 1.060 109 V HN 2.277 nan 8.190 nan 0.000 0.443 110 G N 1.813 110.669 108.800 0.093 0.000 2.566 110 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 110 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 110 G C -0.969 173.981 174.900 0.084 0.000 1.225 110 G CA 0.294 45.465 45.100 0.119 0.000 0.966 110 G HN 0.962 nan 8.290 nan 0.000 0.560 111 P HA 0.141 nan 4.420 nan 0.000 0.234 111 P C 0.712 178.030 177.300 0.031 0.000 1.162 111 P CA 2.056 65.133 63.100 -0.039 0.000 0.759 111 P CB -0.151 31.428 31.700 -0.202 0.000 0.813 112 A N -1.155 121.751 122.820 0.143 0.000 2.594 112 A HA 0.353 4.673 4.320 0.000 0.000 0.287 112 A C 0.805 178.513 177.584 0.205 0.000 1.227 112 A CA -0.170 51.973 52.037 0.176 0.000 0.952 112 A CB -0.120 19.020 19.000 0.233 0.000 1.161 112 A HN 0.021 nan 8.150 nan 0.000 0.524 113 S N 1.345 117.123 115.700 0.130 0.000 2.593 113 S HA 0.485 4.955 4.470 0.000 0.000 0.269 113 S C -0.277 174.427 174.600 0.174 0.000 1.334 113 S CA -0.024 58.214 58.200 0.064 0.000 1.015 113 S CB 0.275 63.462 63.200 -0.022 0.000 0.912 113 S HN 0.687 nan 8.310 nan 0.000 0.541 114 W N -0.200 121.117 121.300 0.028 0.000 3.083 114 W HA 0.698 5.358 4.660 0.000 0.000 0.333 114 W C -2.054 174.471 176.519 0.010 0.000 1.217 114 W CA -1.018 56.340 57.345 0.022 0.000 1.170 114 W CB 0.226 29.702 29.460 0.026 0.000 1.437 114 W HN 0.281 nan 8.180 nan 0.000 0.557 115 V N 1.931 122.019 119.914 0.291 0.000 2.667 115 V HA 0.586 4.706 4.120 0.000 0.000 0.308 115 V C 0.467 176.758 176.094 0.328 0.000 1.048 115 V CA -0.870 61.507 62.300 0.127 0.000 0.928 115 V CB 1.309 33.178 31.823 0.076 0.000 1.004 115 V HN 0.710 nan 8.190 nan 0.000 0.444 116 A N 4.591 127.524 122.820 0.188 0.000 2.990 116 A HA 0.383 4.703 4.320 0.000 0.000 0.282 116 A C 0.632 178.310 177.584 0.156 0.000 1.688 116 A CA -0.260 51.943 52.037 0.276 0.000 1.391 116 A CB -0.622 18.485 19.000 0.178 0.000 1.112 116 A HN 0.824 nan 8.150 nan 0.000 0.588 117 R N 0.558 121.149 120.500 0.151 0.000 2.541 117 R HA 0.393 4.733 4.340 0.000 0.000 0.263 117 R C -0.078 176.264 176.300 0.070 0.000 1.112 117 R CA -0.815 55.338 56.100 0.087 0.000 1.170 117 R CB 0.694 31.039 30.300 0.076 0.000 1.167 117 R HN 0.604 nan 8.270 nan 0.000 0.582 118 R N 0.867 121.396 120.500 0.048 0.000 2.640 118 R HA -0.090 4.250 4.340 0.000 0.000 0.270 118 R C 0.003 176.322 176.300 0.032 0.000 1.024 118 R CA 0.271 56.394 56.100 0.039 0.000 1.085 118 R CB 0.157 30.477 30.300 0.032 0.000 0.963 118 R HN 0.490 nan 8.270 nan 0.000 0.426 119 D N 3.939 124.354 120.400 0.024 0.000 3.057 119 D HA 0.194 4.834 4.640 0.000 0.000 0.246 119 D C -0.817 175.490 176.300 0.010 0.000 1.238 119 D CA 0.100 54.105 54.000 0.008 0.000 0.949 119 D CB -0.228 40.573 40.800 0.000 0.000 1.086 119 D HN 0.276 nan 8.370 nan 0.000 0.487 120 L N 0.585 121.819 121.223 0.019 0.000 2.341 120 L HA 0.620 4.960 4.340 0.000 0.000 0.254 120 L C -2.476 174.414 176.870 0.033 0.000 1.040 120 L CA -2.201 52.654 54.840 0.025 0.000 0.837 120 L CB 2.653 44.731 42.059 0.031 0.000 1.425 120 L HN -0.102 nan 8.230 nan 0.000 0.414 121 P HA 0.240 nan 4.420 nan 0.000 0.285 121 P C -1.512 175.826 177.300 0.063 0.000 1.280 121 P CA -0.713 62.421 63.100 0.057 0.000 0.862 121 P CB 0.904 32.644 31.700 0.066 0.000 1.153 122 E N 1.156 121.400 120.200 0.074 0.000 2.290 122 E HA 0.198 4.548 4.350 0.000 0.000 0.277 122 E C -0.588 176.064 176.600 0.087 0.000 1.035 122 E CA -0.295 56.150 56.400 0.076 0.000 0.873 122 E CB 0.098 29.842 29.700 0.072 0.000 1.029 122 E HN 0.330 nan 8.360 nan 0.000 0.419 123 L N 3.840 125.127 121.223 0.106 0.000 2.379 123 L HA 0.270 4.610 4.340 0.000 0.000 0.269 123 L C 0.443 177.400 176.870 0.145 0.000 1.084 123 L CA -0.982 53.918 54.840 0.100 0.000 0.802 123 L CB 0.813 42.909 42.059 0.062 0.000 1.175 123 L HN 0.651 nan 8.230 nan 0.000 0.448 124 D N 0.687 121.166 120.400 0.132 0.000 2.478 124 D HA 0.140 4.780 4.640 0.000 0.000 0.274 124 D C 1.323 177.741 176.300 0.197 0.000 1.234 124 D CA -0.174 53.920 54.000 0.156 0.000 1.069 124 D CB 0.343 41.251 40.800 0.181 0.000 1.113 124 D HN 0.544 nan 8.370 nan 0.000 0.571 125 G N -1.603 107.260 108.800 0.104 0.000 2.485 125 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 125 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 125 G C 0.953 175.783 174.900 -0.116 0.000 1.115 125 G CA 1.092 46.166 45.100 -0.043 0.000 0.751 125 G HN 0.635 nan 8.290 nan 0.000 0.567 126 H N -1.019 118.089 119.070 0.064 0.000 2.551 126 H HA 0.385 4.941 4.556 0.000 0.000 0.271 126 H C 1.945 176.988 175.328 -0.475 0.000 0.984 126 H CA 0.380 56.367 56.048 -0.101 0.000 1.164 126 H CB 0.618 30.352 29.762 -0.047 0.000 1.437 126 H HN 0.402 nan 8.280 nan 0.000 0.550 127 G N 0.098 108.571 108.800 -0.545 0.000 2.159 127 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 127 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 127 G C -0.220 174.384 174.900 -0.494 0.000 0.986 127 G CA -0.373 44.167 45.100 -0.932 0.000 0.651 127 G HN 0.397 nan 8.290 nan 0.000 0.523 128 H N 0.323 119.342 119.070 -0.085 0.000 2.495 128 H HA 0.429 4.985 4.556 0.000 0.000 0.350 128 H C 0.561 175.880 175.328 -0.016 0.000 1.202 128 H CA -0.749 55.277 56.048 -0.036 0.000 1.322 128 H CB 0.586 30.346 29.762 -0.002 0.000 1.544 128 H HN 0.121 nan 8.280 nan 0.000 0.565 129 N N 1.145 119.922 118.700 0.128 0.000 2.458 129 N HA -0.063 4.677 4.740 0.000 0.000 0.258 129 N C 1.302 176.858 175.510 0.077 0.000 1.219 129 N CA 0.181 53.278 53.050 0.078 0.000 0.902 129 N CB 0.988 39.504 38.487 0.049 0.000 1.076 129 N HN 0.569 nan 8.380 nan 0.000 0.455 130 K N 1.930 122.379 120.400 0.081 0.000 2.116 130 K HA 0.086 4.406 4.320 0.000 0.000 0.203 130 K C -0.047 176.585 176.600 0.053 0.000 1.052 130 K CA 0.855 57.187 56.287 0.074 0.000 0.952 130 K CB 0.306 32.857 32.500 0.084 0.000 0.729 130 K HN 0.408 nan 8.250 nan 0.000 0.446 131 I N 2.196 122.822 120.570 0.092 0.000 2.406 131 I HA 0.302 4.472 4.170 0.000 0.000 0.290 131 I C -0.815 175.360 176.117 0.097 0.000 0.999 131 I CA -0.513 60.869 61.300 0.137 0.000 1.124 131 I CB 1.629 39.804 38.000 0.291 0.000 1.289 131 I HN 0.046 nan 8.210 nan 0.000 0.441 132 K N 6.606 126.974 120.400 -0.053 0.000 2.508 132 K HA 0.533 4.853 4.320 0.000 0.000 0.260 132 K C -2.735 173.522 176.600 -0.572 0.000 0.949 132 K CA -1.622 54.479 56.287 -0.310 0.000 0.834 132 K CB 2.909 35.237 32.500 -0.287 0.000 1.365 132 K HN 0.257 nan 8.250 nan 0.000 0.437 133 P HA 0.003 nan 4.420 nan 0.000 0.272 133 P C 0.210 177.208 177.300 -0.504 0.000 1.223 133 P CA -0.051 62.331 63.100 -1.198 0.000 0.784 133 P CB 0.697 31.613 31.700 -1.307 0.000 0.923 134 M N 2.408 121.837 119.600 -0.285 0.000 2.279 134 M HA -0.182 4.298 4.480 0.000 0.000 0.264 134 M C 1.959 178.199 176.300 -0.100 0.000 1.062 134 M CA 1.833 57.053 55.300 -0.132 0.000 1.099 134 M CB -0.325 32.271 32.600 -0.008 0.000 1.394 134 M HN 0.298 nan 8.290 nan 0.000 0.426 135 K N -0.473 119.849 120.400 -0.131 0.000 2.209 135 K HA -0.068 4.252 4.320 0.000 0.000 0.204 135 K C 1.316 177.855 176.600 -0.102 0.000 1.048 135 K CA 1.502 57.736 56.287 -0.088 0.000 0.940 135 K CB -0.345 32.102 32.500 -0.087 0.000 0.729 135 K HN 0.327 nan 8.250 nan 0.000 0.451 136 A N 0.789 123.509 122.820 -0.166 0.000 2.308 136 A HA 0.420 4.740 4.320 0.000 0.000 0.217 136 A C 0.926 178.432 177.584 -0.131 0.000 1.216 136 A CA 0.073 52.019 52.037 -0.153 0.000 0.864 136 A CB 0.178 19.053 19.000 -0.207 0.000 0.902 136 A HN 0.363 nan 8.150 nan 0.000 0.499 137 A N 0.978 123.727 122.820 -0.118 0.000 2.621 137 A HA 0.638 4.958 4.320 0.000 0.000 0.329 137 A C 0.654 178.316 177.584 0.130 0.000 1.458 137 A CA 0.142 52.134 52.037 -0.075 0.000 1.052 137 A CB -0.778 18.056 19.000 -0.278 0.000 1.142 137 A HN 1.013 nan 8.150 nan 0.000 0.523 138 A N 1.671 124.550 122.820 0.098 0.000 2.548 138 A HA 0.476 4.796 4.320 0.000 0.000 0.247 138 A C 1.618 179.317 177.584 0.191 0.000 1.067 138 A CA 0.825 52.925 52.037 0.105 0.000 0.757 138 A CB -0.439 18.585 19.000 0.040 0.000 0.996 138 A HN 2.523 nan 8.150 nan 0.000 0.504 139 G N 1.496 110.375 108.800 0.132 0.000 2.258 139 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 139 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 139 G C 0.056 175.008 174.900 0.087 0.000 1.006 139 G CA 0.210 45.350 45.100 0.067 0.000 0.620 139 G HN 0.685 nan 8.290 nan 0.000 0.511 140 F N 3.746 123.758 119.950 0.103 0.000 2.412 140 F HA 0.653 5.180 4.527 0.000 0.000 0.348 140 F C 1.113 177.017 175.800 0.175 0.000 1.102 140 F CA 0.313 58.377 58.000 0.106 0.000 1.196 140 F CB 0.800 39.810 39.000 0.018 0.000 1.144 140 F HN 0.458 nan 8.300 nan 0.000 0.541 141 H N -0.089 119.037 119.070 0.093 0.000 3.042 141 H HA 0.413 4.969 4.556 -0.000 0.000 0.346 141 H C -1.572 173.791 175.328 0.059 0.000 1.294 141 H CA -1.229 54.857 56.048 0.064 0.000 1.141 141 H CB 0.410 30.181 29.762 0.015 0.000 1.872 141 H HN 0.254 nan 8.280 nan 0.000 0.541 142 V N 2.855 122.805 119.914 0.059 0.000 2.446 142 V HA 0.008 4.128 4.120 0.000 0.000 0.276 142 V C 1.442 177.528 176.094 -0.014 0.000 1.030 142 V CA 0.890 63.192 62.300 0.004 0.000 1.033 142 V CB 0.580 32.435 31.823 0.053 0.000 0.993 142 V HN 0.908 nan 8.190 nan 0.000 0.477 143 S N 3.384 119.022 115.700 -0.104 0.000 2.483 143 S HA 0.515 4.985 4.470 0.000 0.000 0.221 143 S C 0.615 175.213 174.600 -0.004 0.000 1.030 143 S CA 0.341 58.507 58.200 -0.057 0.000 0.925 143 S CB 0.463 63.577 63.200 -0.142 0.000 0.795 143 S HN 1.064 nan 8.310 nan 0.000 0.511 144 A N -0.100 122.716 122.820 -0.006 0.000 2.594 144 A HA 0.790 5.110 4.320 0.000 0.000 0.291 144 A C 0.348 177.940 177.584 0.013 0.000 1.105 144 A CA -0.305 51.736 52.037 0.007 0.000 0.694 144 A CB 0.610 19.611 19.000 0.002 0.000 1.291 144 A HN 1.668 nan 8.150 nan 0.000 0.410 145 G N 0.060 108.870 108.800 0.016 0.000 2.860 145 G HA2 0.222 4.182 3.960 0.000 0.000 0.553 145 G HA3 0.222 4.182 3.960 0.000 0.000 0.553 145 G C -0.240 174.675 174.900 0.025 0.000 1.439 145 G CA 0.163 45.274 45.100 0.020 0.000 0.879 145 G HN 1.634 nan 8.290 nan 0.000 0.545 146 K N 0.288 120.704 120.400 0.027 0.000 2.326 146 K HA 0.339 4.659 4.320 0.000 0.000 0.275 146 K C 0.590 177.212 176.600 0.037 0.000 1.018 146 K CA -0.198 56.107 56.287 0.031 0.000 0.962 146 K CB 0.534 33.052 32.500 0.031 0.000 0.953 146 K HN 0.684 nan 8.250 nan 0.000 0.475 147 N N 4.965 123.689 118.700 0.040 0.000 2.422 147 N HA 0.154 4.894 4.740 0.000 0.000 0.264 147 N C -1.886 173.653 175.510 0.049 0.000 1.063 147 N CA -1.923 51.155 53.050 0.047 0.000 0.959 147 N CB 1.116 39.633 38.487 0.049 0.000 1.087 147 N HN 0.471 nan 8.380 nan 0.000 0.483 148 P HA 0.028 nan 4.420 nan 0.000 0.221 148 P C 0.538 177.874 177.300 0.061 0.000 1.155 148 P CA 0.433 63.569 63.100 0.060 0.000 0.812 148 P CB 0.472 32.213 31.700 0.070 0.000 0.801 149 I N 0.655 121.264 120.570 0.065 0.000 2.828 149 I HA 0.015 4.185 4.170 0.000 0.000 0.292 149 I C 1.733 177.880 176.117 0.049 0.000 1.206 149 I CA 1.544 62.882 61.300 0.063 0.000 1.420 149 I CB -0.566 37.472 38.000 0.063 0.000 1.368 149 I HN 0.238 nan 8.210 nan 0.000 0.556 150 G N 5.101 113.928 108.800 0.045 0.000 2.284 150 G HA2 -0.218 3.743 3.960 0.000 0.000 0.216 150 G HA3 -0.218 3.743 3.960 0.000 0.000 0.216 150 G C 0.207 175.125 174.900 0.030 0.000 1.009 150 G CA -0.602 44.519 45.100 0.034 0.000 0.625 150 G HN 0.440 nan 8.290 nan 0.000 0.501 151 L N 3.493 124.737 121.223 0.035 0.000 2.439 151 L HA 0.399 4.739 4.340 0.000 0.000 0.269 151 L C -1.289 175.597 176.870 0.027 0.000 1.179 151 L CA -1.660 53.200 54.840 0.032 0.000 0.828 151 L CB 0.622 42.705 42.059 0.041 0.000 1.106 151 L HN 0.118 nan 8.230 nan 0.000 0.467 152 P HA 0.159 nan 4.420 nan 0.000 0.281 152 P C -1.111 176.192 177.300 0.004 0.000 1.249 152 P CA -0.334 62.767 63.100 0.001 0.000 0.810 152 P CB 1.635 33.333 31.700 -0.003 0.000 1.008 153 V N 3.352 123.244 119.914 -0.036 0.000 2.384 153 V HA 0.407 4.527 4.120 0.000 0.000 0.287 153 V C 0.761 176.795 176.094 -0.100 0.000 1.020 153 V CA -0.599 61.677 62.300 -0.039 0.000 0.850 153 V CB 1.061 32.855 31.823 -0.049 0.000 0.987 153 V HN 0.559 nan 8.190 nan 0.000 0.436 154 R N 2.592 123.098 120.500 0.010 0.000 2.540 154 R HA 0.727 5.067 4.340 0.000 0.000 0.287 154 R C 0.243 176.571 176.300 0.047 0.000 0.980 154 R CA -0.219 55.908 56.100 0.045 0.000 0.966 154 R CB 1.777 32.198 30.300 0.201 0.000 1.106 154 R HN 0.874 nan 8.270 nan 0.000 0.480 155 G N 0.122 108.969 108.800 0.079 0.000 2.552 155 G HA2 0.198 4.158 3.960 0.000 0.000 0.324 155 G HA3 0.198 4.158 3.960 0.000 0.000 0.324 155 G C 0.807 175.756 174.900 0.081 0.000 1.217 155 G CA -0.521 44.674 45.100 0.158 0.000 0.989 155 G HN 0.970 nan 8.290 nan 0.000 0.490 156 C N -0.511 118.818 119.300 0.048 0.000 2.421 156 C HA 0.010 4.470 4.460 0.000 0.000 0.296 156 C C 1.212 176.279 174.990 0.127 0.000 1.470 156 C CA 0.760 59.831 59.018 0.088 0.000 1.779 156 C CB -1.038 26.728 27.740 0.044 0.000 1.715 156 C HN 0.636 nan 8.230 nan 0.000 0.564 157 D N 0.374 120.846 120.400 0.120 0.000 2.388 157 D HA 0.116 4.756 4.640 0.000 0.000 0.221 157 D C 1.013 177.372 176.300 0.097 0.000 1.133 157 D CA -0.265 53.793 54.000 0.096 0.000 0.831 157 D CB -0.681 40.167 40.800 0.080 0.000 0.962 157 D HN 0.637 nan 8.370 nan 0.000 0.502 158 L N -0.943 120.365 121.223 0.143 0.000 4.001 158 L HA -0.248 4.092 4.340 0.000 0.000 0.413 158 L C -0.170 176.746 176.870 0.077 0.000 1.185 158 L CA 0.559 55.475 54.840 0.126 0.000 0.963 158 L CB -1.856 40.249 42.059 0.076 0.000 1.976 158 L HN 0.088 nan 8.230 nan 0.000 0.939 159 E N 0.809 121.048 120.200 0.066 0.000 2.183 159 E HA 0.555 4.905 4.350 0.000 0.000 0.271 159 E C 0.008 176.592 176.600 -0.026 0.000 0.919 159 E CA -0.713 55.699 56.400 0.020 0.000 0.781 159 E CB 1.088 30.800 29.700 0.019 0.000 1.140 159 E HN 0.088 nan 8.360 nan 0.000 0.402 160 I N 3.297 123.838 120.570 -0.047 0.000 2.588 160 I HA 0.130 4.300 4.170 0.000 0.000 0.283 160 I C 0.815 176.820 176.117 -0.188 0.000 1.119 160 I CA 0.442 61.683 61.300 -0.099 0.000 1.419 160 I CB 0.804 38.765 38.000 -0.065 0.000 1.394 160 I HN 0.742 nan 8.210 nan 0.000 0.562 161 A N 4.525 127.132 122.820 -0.356 0.000 2.312 161 A HA 0.642 4.962 4.320 0.000 0.000 0.215 161 A C 0.793 178.136 177.584 -0.400 0.000 1.256 161 A CA 0.628 52.351 52.037 -0.524 0.000 0.966 161 A CB 0.472 18.697 19.000 -1.292 0.000 1.053 161 A HN 0.841 nan 8.150 nan 0.000 0.510 162 G N -0.263 108.358 108.800 -0.298 0.000 2.428 162 G HA2 0.485 4.445 3.960 0.000 0.000 0.305 162 G HA3 0.485 4.445 3.960 0.000 0.000 0.305 162 G C -1.726 173.122 174.900 -0.087 0.000 1.260 162 G CA -0.100 44.904 45.100 -0.159 0.000 0.853 162 G HN 0.650 nan 8.290 nan 0.000 0.480 163 K N -1.041 119.338 120.400 -0.035 0.000 2.502 163 K HA 0.729 5.049 4.320 0.000 0.000 0.257 163 K C -1.114 175.503 176.600 0.028 0.000 0.938 163 K CA -0.927 55.359 56.287 -0.002 0.000 0.819 163 K CB 2.571 35.072 32.500 0.001 0.000 1.333 163 K HN 0.406 nan 8.250 nan 0.000 0.434 164 V N 2.901 122.842 119.914 0.044 0.000 2.455 164 V HA 0.074 4.194 4.120 0.000 0.000 0.273 164 V C 0.897 177.033 176.094 0.069 0.000 1.045 164 V CA -0.360 61.982 62.300 0.070 0.000 0.976 164 V CB 0.872 32.742 31.823 0.078 0.000 0.993 164 V HN 0.776 nan 8.190 nan 0.000 0.475 165 V N -0.102 119.862 119.914 0.084 0.000 3.528 165 V HA 0.539 4.659 4.120 0.000 0.000 0.294 165 V C 0.056 176.205 176.094 0.092 0.000 1.404 165 V CA 0.287 62.632 62.300 0.076 0.000 1.065 165 V CB 0.209 32.072 31.823 0.067 0.000 0.904 165 V HN 0.830 nan 8.190 nan 0.000 0.435 166 D N -0.987 119.490 120.400 0.129 0.000 2.798 166 D HA 0.432 5.072 4.640 0.000 0.000 0.265 166 D C -1.647 174.782 176.300 0.216 0.000 1.223 166 D CA -0.383 53.702 54.000 0.142 0.000 0.743 166 D CB 1.600 42.470 40.800 0.116 0.000 1.276 166 D HN 0.122 nan 8.370 nan 0.000 0.421 167 I N 1.919 122.600 120.570 0.186 0.000 2.362 167 I HA 0.382 4.552 4.170 0.000 0.000 0.289 167 I C -0.594 175.682 176.117 0.266 0.000 0.994 167 I CA -0.680 60.758 61.300 0.230 0.000 1.158 167 I CB 1.074 39.161 38.000 0.145 0.000 1.315 167 I HN 0.246 nan 8.210 nan 0.000 0.451 168 W N 7.025 128.374 121.300 0.081 0.000 2.316 168 W HA 0.486 5.146 4.660 -0.000 0.000 0.311 168 W C 0.003 176.551 176.519 0.048 0.000 1.217 168 W CA -0.486 56.901 57.345 0.071 0.000 1.199 168 W CB 1.074 30.619 29.460 0.142 0.000 1.202 168 W HN 0.177 nan 8.180 nan 0.000 0.528 169 V N 0.519 120.497 119.914 0.107 0.000 2.960 169 V HA 0.512 4.632 4.120 0.000 0.000 0.315 169 V C -0.599 175.469 176.094 -0.044 0.000 1.087 169 V CA -1.104 61.201 62.300 0.009 0.000 0.982 169 V CB 2.114 33.868 31.823 -0.115 0.000 1.039 169 V HN 0.468 nan 8.190 nan 0.000 0.437 170 D N 2.334 122.720 120.400 -0.023 0.000 2.347 170 D HA 0.278 4.918 4.640 0.000 0.000 0.235 170 D C 0.990 177.251 176.300 -0.066 0.000 1.149 170 D CA -0.381 53.612 54.000 -0.011 0.000 0.850 170 D CB 1.437 42.254 40.800 0.028 0.000 1.061 170 D HN 0.474 nan 8.370 nan 0.000 0.487 171 I N 5.993 126.482 120.570 -0.135 0.000 2.202 171 I HA -0.136 4.034 4.170 0.000 0.000 0.242 171 I C -0.523 175.679 176.117 0.143 0.000 1.091 171 I CA 0.877 62.095 61.300 -0.137 0.000 1.368 171 I CB -2.177 35.727 38.000 -0.160 0.000 1.058 171 I HN 0.470 nan 8.210 nan 0.000 0.410 172 P HA -0.120 nan 4.420 nan 0.000 0.220 172 P C 1.070 178.441 177.300 0.118 0.000 1.152 172 P CA 1.377 64.559 63.100 0.137 0.000 0.812 172 P CB -0.027 31.745 31.700 0.121 0.000 0.792 173 E N -0.363 119.895 120.200 0.097 0.000 2.474 173 E HA 0.014 4.364 4.350 0.000 0.000 0.194 173 E C 0.213 176.873 176.600 0.100 0.000 1.041 173 E CA -0.069 56.378 56.400 0.078 0.000 0.874 173 E CB -0.165 29.566 29.700 0.051 0.000 0.914 173 E HN 0.327 nan 8.360 nan 0.000 0.498 174 Q N 0.334 120.230 119.800 0.159 0.000 2.453 174 Q HA -0.177 4.163 4.340 0.000 0.000 0.330 174 Q C -0.563 175.528 176.000 0.150 0.000 1.417 174 Q CA 0.595 56.548 55.803 0.249 0.000 0.902 174 Q CB -1.261 27.601 28.738 0.208 0.000 1.154 174 Q HN 0.326 nan 8.270 nan 0.000 0.395 175 M N -0.107 119.555 119.600 0.103 0.000 2.386 175 M HA 0.614 5.095 4.480 0.000 0.000 0.293 175 M C -0.934 175.395 176.300 0.048 0.000 1.120 175 M CA -0.415 54.921 55.300 0.060 0.000 0.909 175 M CB 1.743 34.362 32.600 0.031 0.000 1.661 175 M HN 0.220 nan 8.290 nan 0.000 0.452 176 A N 4.066 126.912 122.820 0.044 0.000 2.492 176 A HA 0.351 4.671 4.320 0.000 0.000 0.254 176 A C 0.317 177.904 177.584 0.004 0.000 1.091 176 A CA 0.033 52.100 52.037 0.049 0.000 0.768 176 A CB 0.212 19.243 19.000 0.051 0.000 1.028 176 A HN 1.091 nan 8.150 nan 0.000 0.498 177 R N 1.028 121.534 120.500 0.010 0.000 2.243 177 R HA 0.294 4.634 4.340 0.000 0.000 0.193 177 R C -0.798 175.296 176.300 -0.343 0.000 0.933 177 R CA 0.532 56.528 56.100 -0.172 0.000 1.105 177 R CB 0.398 30.596 30.300 -0.170 0.000 1.169 177 R HN 0.672 nan 8.270 nan 0.000 0.599 178 F N 0.104 120.092 119.950 0.065 0.000 2.620 178 F HA 0.491 5.018 4.527 0.000 0.000 0.320 178 F C -0.538 175.294 175.800 0.055 0.000 1.069 178 F CA -0.871 57.125 58.000 -0.006 0.000 0.953 178 F CB 1.551 40.451 39.000 -0.166 0.000 1.322 178 F HN -0.267 nan 8.300 nan 0.000 0.479 179 L N 1.407 122.776 121.223 0.244 0.000 2.341 179 L HA 0.430 4.770 4.340 0.000 0.000 0.278 179 L C -0.513 176.433 176.870 0.126 0.000 1.005 179 L CA -0.662 54.292 54.840 0.191 0.000 0.818 179 L CB 1.988 44.133 42.059 0.143 0.000 1.259 179 L HN 0.615 nan 8.230 nan 0.000 0.418 180 E N 2.468 122.781 120.200 0.189 0.000 2.200 180 E HA 0.411 4.761 4.350 0.000 0.000 0.283 180 E C -1.396 175.269 176.600 0.109 0.000 1.015 180 E CA -0.550 55.928 56.400 0.130 0.000 0.819 180 E CB 1.465 31.369 29.700 0.341 0.000 1.081 180 E HN 0.277 nan 8.360 nan 0.000 0.397 181 V N 4.529 124.484 119.914 0.069 0.000 2.448 181 V HA 0.234 4.354 4.120 0.000 0.000 0.295 181 V C -0.107 176.016 176.094 0.049 0.000 1.025 181 V CA -0.792 61.551 62.300 0.072 0.000 0.859 181 V CB 1.561 33.448 31.823 0.107 0.000 0.988 181 V HN 0.719 nan 8.190 nan 0.000 0.431 182 E N 4.139 124.359 120.200 0.034 0.000 2.200 182 E HA 0.500 4.850 4.350 0.000 0.000 0.283 182 E C -1.001 175.596 176.600 -0.005 0.000 1.015 182 E CA -0.418 55.993 56.400 0.018 0.000 0.819 182 E CB 0.982 30.692 29.700 0.017 0.000 1.081 182 E HN 0.568 nan 8.360 nan 0.000 0.397 183 L N 3.774 124.995 121.223 -0.003 0.000 2.431 183 L HA 0.207 4.547 4.340 0.000 0.000 0.260 183 L C 1.524 178.382 176.870 -0.020 0.000 1.098 183 L CA -0.657 54.172 54.840 -0.018 0.000 0.800 183 L CB 0.591 42.655 42.059 0.007 0.000 1.210 183 L HN 0.554 nan 8.230 nan 0.000 0.465 184 K N 1.774 122.156 120.400 -0.029 0.000 2.127 184 K HA -0.246 4.074 4.320 0.000 0.000 0.212 184 K C 0.898 177.491 176.600 -0.012 0.000 1.050 184 K CA 2.366 58.640 56.287 -0.022 0.000 0.929 184 K CB -0.448 32.040 32.500 -0.021 0.000 0.715 184 K HN 0.750 nan 8.250 nan 0.000 0.457 185 D N -1.452 118.944 120.400 -0.007 0.000 2.519 185 D HA 0.179 4.819 4.640 0.000 0.000 0.238 185 D C 0.915 177.213 176.300 -0.004 0.000 1.192 185 D CA 0.487 54.484 54.000 -0.005 0.000 0.835 185 D CB -0.376 40.421 40.800 -0.004 0.000 0.975 185 D HN 0.409 nan 8.370 nan 0.000 0.490 186 G N 0.011 108.809 108.800 -0.004 0.000 2.186 186 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 186 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 186 G C 0.510 175.412 174.900 0.003 0.000 0.982 186 G CA 0.839 45.939 45.100 0.000 0.000 0.670 186 G HN 0.844 nan 8.290 nan 0.000 0.533 187 S N -0.588 115.113 115.700 0.000 0.000 2.672 187 S HA 0.829 5.299 4.470 0.000 0.000 0.276 187 S C 0.187 174.790 174.600 0.004 0.000 1.207 187 S CA 0.523 58.722 58.200 -0.001 0.000 1.002 187 S CB 2.162 65.356 63.200 -0.010 0.000 0.998 187 S HN 1.424 nan 8.310 nan 0.000 0.542 188 T N -0.921 113.635 114.554 0.002 0.000 2.926 188 T HA 0.818 5.168 4.350 0.000 0.000 0.289 188 T C -0.737 173.944 174.700 -0.031 0.000 1.054 188 T CA -1.091 61.012 62.100 0.006 0.000 1.015 188 T CB 1.250 70.138 68.868 0.033 0.000 1.167 188 T HN 0.660 nan 8.240 nan 0.000 0.526 189 R N 0.102 120.579 120.500 -0.039 0.000 2.799 189 R HA 0.560 4.901 4.340 0.000 0.000 0.270 189 R C -1.178 175.030 176.300 -0.155 0.000 1.010 189 R CA -0.884 55.156 56.100 -0.100 0.000 0.916 189 R CB 1.786 32.065 30.300 -0.036 0.000 1.228 189 R HN 0.674 nan 8.270 nan 0.000 0.469 190 L N 2.300 123.355 121.223 -0.280 0.000 2.325 190 L HA 0.592 4.932 4.340 0.000 0.000 0.278 190 L C -0.343 176.443 176.870 -0.139 0.000 1.023 190 L CA -0.798 53.816 54.840 -0.377 0.000 0.811 190 L CB 1.232 42.767 42.059 -0.872 0.000 1.249 190 L HN 0.257 nan 8.230 nan 0.000 0.431 191 L N 3.703 124.954 121.223 0.045 0.000 2.365 191 L HA 0.488 4.828 4.340 0.000 0.000 0.273 191 L C -2.405 174.646 176.870 0.302 0.000 1.000 191 L CA -1.975 52.952 54.840 0.144 0.000 0.819 191 L CB 2.634 44.759 42.059 0.111 0.000 1.284 191 L HN 0.256 nan 8.230 nan 0.000 0.418 192 P HA 0.062 nan 4.420 nan 0.000 0.268 192 P C 0.379 177.655 177.300 -0.040 0.000 1.204 192 P CA -0.242 62.865 63.100 0.012 0.000 0.768 192 P CB 0.670 32.369 31.700 -0.002 0.000 0.842 193 M N 3.467 122.984 119.600 -0.139 0.000 2.159 193 M HA -0.186 4.294 4.480 0.000 0.000 0.263 193 M C 1.363 177.635 176.300 -0.048 0.000 1.063 193 M CA 2.046 57.308 55.300 -0.062 0.000 1.110 193 M CB -0.958 31.590 32.600 -0.085 0.000 1.374 193 M HN 0.273 nan 8.290 nan 0.000 0.411 194 Q N -1.145 118.608 119.800 -0.079 0.000 2.364 194 Q HA 0.026 4.366 4.340 0.000 0.000 0.207 194 Q C 1.135 177.118 176.000 -0.029 0.000 0.970 194 Q CA 0.966 56.738 55.803 -0.052 0.000 0.888 194 Q CB -0.268 28.430 28.738 -0.066 0.000 0.951 194 Q HN 0.397 nan 8.270 nan 0.000 0.469 195 M N 0.143 119.729 119.600 -0.023 0.000 2.419 195 M HA 0.211 4.691 4.480 0.000 0.000 0.252 195 M C -0.124 176.175 176.300 -0.003 0.000 1.143 195 M CA -0.047 55.244 55.300 -0.015 0.000 0.985 195 M CB 0.086 32.674 32.600 -0.020 0.000 1.489 195 M HN -0.002 nan 8.290 nan 0.000 0.484 196 V N -1.333 118.589 119.914 0.013 0.000 2.914 196 V HA 0.634 4.754 4.120 0.000 0.000 0.314 196 V C -0.697 175.426 176.094 0.048 0.000 1.084 196 V CA -1.099 61.222 62.300 0.034 0.000 0.963 196 V CB 2.741 34.596 31.823 0.053 0.000 1.025 196 V HN 0.284 nan 8.190 nan 0.000 0.432 197 K N 3.170 123.615 120.400 0.075 0.000 2.404 197 K HA 0.630 4.950 4.320 0.000 0.000 0.257 197 K C -1.195 175.460 176.600 0.091 0.000 1.026 197 K CA -0.600 55.739 56.287 0.086 0.000 0.951 197 K CB 1.547 34.121 32.500 0.122 0.000 1.203 197 K HN 0.749 nan 8.250 nan 0.000 0.446 198 V N 5.677 125.631 119.914 0.067 0.000 2.415 198 V HA 0.073 4.193 4.120 0.000 0.000 0.267 198 V C 0.068 176.195 176.094 0.055 0.000 1.042 198 V CA -0.135 62.203 62.300 0.063 0.000 1.000 198 V CB 0.444 32.298 31.823 0.051 0.000 1.015 198 V HN 0.796 nan 8.190 nan 0.000 0.478 199 Q N 2.637 122.472 119.800 0.058 0.000 2.240 199 Q HA 0.380 4.720 4.340 0.000 0.000 0.260 199 Q C 1.401 177.422 176.000 0.034 0.000 1.018 199 Q CA -0.217 55.611 55.803 0.042 0.000 0.898 199 Q CB 1.574 30.335 28.738 0.039 0.000 1.301 199 Q HN 0.748 nan 8.270 nan 0.000 0.469 200 S N 1.360 117.075 115.700 0.024 0.000 2.390 200 S HA -0.301 4.169 4.470 0.000 0.000 0.234 200 S C 0.954 175.568 174.600 0.022 0.000 1.063 200 S CA 2.360 60.572 58.200 0.021 0.000 1.108 200 S CB -0.573 62.635 63.200 0.014 0.000 0.975 200 S HN 0.862 nan 8.310 nan 0.000 0.442 201 N N 0.954 119.668 118.700 0.022 0.000 2.299 201 N HA 0.279 5.019 4.740 0.000 0.000 0.246 201 N C -0.244 175.283 175.510 0.029 0.000 1.254 201 N CA -0.545 52.518 53.050 0.022 0.000 0.879 201 N CB 0.429 38.926 38.487 0.016 0.000 1.214 201 N HN 0.836 nan 8.380 nan 0.000 0.510 202 R N -2.084 118.439 120.500 0.039 0.000 2.765 202 R HA 0.503 4.843 4.340 0.000 0.000 0.277 202 R C -2.335 174.010 176.300 0.075 0.000 1.028 202 R CA -0.929 55.203 56.100 0.053 0.000 0.860 202 R CB 0.485 30.820 30.300 0.058 0.000 1.270 202 R HN -0.159 nan 8.270 nan 0.000 0.484 203 V N 2.041 122.008 119.914 0.088 0.000 2.357 203 V HA 0.331 4.451 4.120 0.000 0.000 0.284 203 V C -0.913 175.270 176.094 0.149 0.000 1.018 203 V CA -0.631 61.732 62.300 0.106 0.000 0.841 203 V CB 1.004 32.881 31.823 0.089 0.000 0.991 203 V HN 0.720 nan 8.190 nan 0.000 0.437 204 H N 3.963 123.069 119.070 0.060 0.000 2.489 204 H HA 0.654 5.210 4.556 -0.000 0.000 0.322 204 H C -0.832 174.550 175.328 0.090 0.000 1.091 204 H CA -0.290 55.800 56.048 0.071 0.000 1.291 204 H CB 1.671 31.463 29.762 0.050 0.000 1.436 204 H HN 0.382 nan 8.280 nan 0.000 0.480 205 V N 6.567 126.252 119.914 -0.382 0.000 2.350 205 V HA 0.110 4.230 4.120 0.000 0.000 0.285 205 V C 1.000 176.878 176.094 -0.361 0.000 1.014 205 V CA -0.520 61.657 62.300 -0.205 0.000 0.831 205 V CB 1.211 33.060 31.823 0.042 0.000 1.000 205 V HN 0.952 nan 8.190 nan 0.000 0.433 206 N N 3.862 122.431 118.700 -0.220 0.000 2.251 206 N HA -0.073 4.667 4.740 0.000 0.000 0.181 206 N C 1.915 177.377 175.510 -0.080 0.000 1.019 206 N CA 1.059 54.041 53.050 -0.114 0.000 0.862 206 N CB 0.205 38.697 38.487 0.009 0.000 0.992 206 N HN 0.764 nan 8.380 nan 0.000 0.429 207 A N 0.867 123.632 122.820 -0.091 0.000 2.139 207 A HA 0.001 4.321 4.320 0.000 0.000 0.221 207 A C 0.770 178.271 177.584 -0.138 0.000 1.159 207 A CA 1.005 52.978 52.037 -0.106 0.000 0.662 207 A CB -0.168 18.765 19.000 -0.113 0.000 0.796 207 A HN 0.267 nan 8.150 nan 0.000 0.463 208 L N -0.727 120.401 121.223 -0.159 0.000 2.371 208 L HA 0.417 4.757 4.340 0.000 0.000 0.262 208 L C -0.020 176.849 176.870 -0.002 0.000 1.006 208 L CA -0.753 53.980 54.840 -0.178 0.000 0.818 208 L CB 2.424 44.200 42.059 -0.472 0.000 1.354 208 L HN 0.164 nan 8.230 nan 0.000 0.415 209 S N -1.032 114.705 115.700 0.062 0.000 2.617 209 S HA 0.236 4.706 4.470 0.000 0.000 0.283 209 S C 1.077 175.880 174.600 0.339 0.000 1.189 209 S CA -0.101 58.197 58.200 0.164 0.000 1.036 209 S CB 1.675 64.934 63.200 0.099 0.000 1.014 209 S HN 0.768 nan 8.310 nan 0.000 0.522 210 S N 1.147 117.036 115.700 0.316 0.000 2.381 210 S HA -0.297 4.173 4.470 0.000 0.000 0.230 210 S C 1.329 176.110 174.600 0.301 0.000 1.052 210 S CA 1.727 60.078 58.200 0.252 0.000 1.068 210 S CB -1.204 62.019 63.200 0.038 0.000 0.918 210 S HN 0.935 nan 8.310 nan 0.000 0.448 211 D N 1.210 121.728 120.400 0.197 0.000 2.378 211 D HA -0.023 4.617 4.640 0.000 0.000 0.227 211 D C 1.513 177.923 176.300 0.183 0.000 1.012 211 D CA 0.442 54.534 54.000 0.154 0.000 0.905 211 D CB -0.242 40.616 40.800 0.097 0.000 0.895 211 D HN 0.494 nan 8.370 nan 0.000 0.532 212 L N -1.224 120.145 121.223 0.245 0.000 2.638 212 L HA 0.163 4.503 4.340 0.000 0.000 0.232 212 L C 1.599 178.602 176.870 0.222 0.000 1.099 212 L CA -0.261 54.694 54.840 0.190 0.000 0.883 212 L CB -0.052 42.047 42.059 0.066 0.000 1.136 212 L HN -0.180 nan 8.230 nan 0.000 0.492 213 F N 0.884 120.893 119.950 0.097 0.000 2.171 213 F HA -0.203 4.324 4.527 0.000 0.000 0.300 213 F C 2.593 178.404 175.800 0.018 0.000 1.090 213 F CA 1.399 59.441 58.000 0.069 0.000 1.293 213 F CB -0.607 38.411 39.000 0.032 0.000 1.013 213 F HN 0.048 nan 8.300 nan 0.000 0.486 214 A N -0.041 122.901 122.820 0.203 0.000 2.067 214 A HA 0.012 4.332 4.320 0.000 0.000 0.219 214 A C 2.492 180.071 177.584 -0.008 0.000 1.158 214 A CA 1.453 53.535 52.037 0.074 0.000 0.661 214 A CB -1.461 17.576 19.000 0.062 0.000 0.801 214 A HN 0.397 nan 8.150 nan 0.000 0.452 215 G N -0.197 108.614 108.800 0.019 0.000 2.484 215 G HA2 0.126 4.086 3.960 0.000 0.000 0.218 215 G HA3 0.126 4.086 3.960 0.000 0.000 0.218 215 G C 0.690 175.221 174.900 -0.616 0.000 1.130 215 G CA 0.036 45.083 45.100 -0.088 0.000 0.784 215 G HN 0.487 nan 8.290 nan 0.000 0.543 216 I N 1.986 122.206 120.570 -0.583 0.000 2.845 216 I HA 0.051 4.221 4.170 0.000 0.000 0.296 216 I C -1.897 173.876 176.117 -0.574 0.000 1.216 216 I CA -1.425 59.395 61.300 -0.799 0.000 1.438 216 I CB 0.688 38.514 38.000 -0.290 0.000 1.342 216 I HN -0.049 nan 8.210 nan 0.000 0.577 217 P HA 0.023 nan 4.420 nan 0.000 0.268 217 P C -0.436 176.682 177.300 -0.305 0.000 1.208 217 P CA -0.051 62.812 63.100 -0.394 0.000 0.777 217 P CB 0.494 31.960 31.700 -0.389 0.000 0.875 218 T N -0.102 114.304 114.554 -0.245 0.000 2.945 218 T HA 0.672 5.022 4.350 0.000 0.000 0.286 218 T C 0.086 174.667 174.700 -0.198 0.000 1.025 218 T CA -0.832 61.146 62.100 -0.204 0.000 1.039 218 T CB 0.699 69.478 68.868 -0.147 0.000 1.068 218 T HN 0.267 nan 8.240 nan 0.000 0.497 219 I N 0.250 120.710 120.570 -0.183 0.000 2.412 219 I HA 0.417 4.587 4.170 0.000 0.000 0.296 219 I C 1.128 177.191 176.117 -0.090 0.000 0.987 219 I CA -1.328 59.878 61.300 -0.157 0.000 1.180 219 I CB 1.346 39.229 38.000 -0.194 0.000 1.340 219 I HN 0.930 nan 8.210 nan 0.000 0.455 220 K N 4.026 124.382 120.400 -0.074 0.000 2.001 220 K HA -0.113 4.207 4.320 0.000 0.000 0.214 220 K C 1.044 177.634 176.600 -0.017 0.000 1.050 220 K CA 1.412 57.672 56.287 -0.044 0.000 0.934 220 K CB -0.530 31.947 32.500 -0.038 0.000 0.718 220 K HN 0.657 nan 8.250 nan 0.000 0.443 221 S N 1.685 117.387 115.700 0.002 0.000 2.585 221 S HA 0.192 4.662 4.470 0.000 0.000 0.277 221 S C -1.995 172.653 174.600 0.079 0.000 1.241 221 S CA -1.681 56.537 58.200 0.031 0.000 1.041 221 S CB 1.314 64.535 63.200 0.036 0.000 0.987 221 S HN 0.087 nan 8.310 nan 0.000 0.512 222 P HA 0.189 nan 4.420 nan 0.000 0.261 222 P C 0.336 177.733 177.300 0.162 0.000 1.352 222 P CA 0.118 63.307 63.100 0.148 0.000 0.891 222 P CB -0.138 31.609 31.700 0.080 0.000 1.383 223 T N -3.184 111.434 114.554 0.106 0.000 3.209 223 T HA 0.287 4.637 4.350 0.000 0.000 0.295 223 T C 0.021 174.711 174.700 -0.017 0.000 0.977 223 T CA -0.364 61.688 62.100 -0.079 0.000 0.922 223 T CB -0.100 68.707 68.868 -0.101 0.000 1.152 223 T HN 0.301 nan 8.240 nan 0.000 0.527 224 E N 0.046 120.409 120.200 0.272 0.000 2.388 224 E HA 0.555 4.905 4.350 0.000 0.000 0.281 224 E C -1.643 175.119 176.600 0.270 0.000 1.046 224 E CA -1.341 55.244 56.400 0.308 0.000 0.825 224 E CB 1.725 31.498 29.700 0.123 0.000 1.243 224 E HN 0.103 nan 8.360 nan 0.000 0.438 225 V N -0.328 119.703 119.914 0.194 0.000 2.555 225 V HA 0.712 4.832 4.120 0.000 0.000 0.302 225 V C 0.262 176.363 176.094 0.012 0.000 1.038 225 V CA -0.453 61.835 62.300 -0.020 0.000 0.887 225 V CB 1.073 32.779 31.823 -0.195 0.000 0.991 225 V HN 0.882 nan 8.190 nan 0.000 0.434 226 T N 0.891 115.429 114.554 -0.027 0.000 2.934 226 T HA 0.580 4.930 4.350 0.000 0.000 0.283 226 T C 1.141 175.839 174.700 -0.003 0.000 1.005 226 T CA -0.693 61.405 62.100 -0.003 0.000 1.041 226 T CB 1.452 70.312 68.868 -0.014 0.000 1.042 226 T HN 0.461 nan 8.240 nan 0.000 0.505 227 L N 0.705 121.942 121.223 0.023 0.000 2.021 227 L HA -0.116 4.224 4.340 0.000 0.000 0.215 227 L C 2.605 179.489 176.870 0.024 0.000 1.074 227 L CA 1.354 56.216 54.840 0.036 0.000 0.760 227 L CB -0.788 41.295 42.059 0.041 0.000 0.889 227 L HN 0.643 nan 8.230 nan 0.000 0.433 228 L N -0.051 121.177 121.223 0.008 0.000 2.042 228 L HA -0.238 4.102 4.340 0.000 0.000 0.210 228 L C 2.398 179.211 176.870 -0.095 0.000 1.076 228 L CA 1.826 56.661 54.840 -0.009 0.000 0.749 228 L CB -0.399 41.647 42.059 -0.022 0.000 0.893 228 L HN 0.207 nan 8.230 nan 0.000 0.432 229 E N -0.634 119.494 120.200 -0.121 0.000 2.106 229 E HA -0.214 4.136 4.350 0.000 0.000 0.192 229 E C 2.034 178.533 176.600 -0.169 0.000 0.984 229 E CA 1.366 57.652 56.400 -0.190 0.000 0.806 229 E CB -0.121 29.462 29.700 -0.197 0.000 0.750 229 E HN 0.637 nan 8.360 nan 0.000 0.458 230 E N 0.829 120.978 120.200 -0.086 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.641 178.272 176.600 0.050 0.000 0.989 230 E CA 1.191 57.597 56.400 0.011 0.000 0.800 230 E CB -0.084 29.706 29.700 0.149 0.000 0.746 230 E HN 0.180 nan 8.360 nan 0.000 0.452 231 D N 0.608 121.036 120.400 0.047 0.000 2.117 231 D HA -0.125 4.515 4.640 0.000 0.000 0.197 231 D C 1.743 178.100 176.300 0.095 0.000 0.987 231 D CA 1.154 55.215 54.000 0.102 0.000 0.829 231 D CB 0.118 41.014 40.800 0.160 0.000 0.961 231 D HN 0.035 nan 8.370 nan 0.000 0.460 232 K N -0.250 120.102 120.400 -0.079 0.000 2.097 232 K HA -0.031 4.289 4.320 0.000 0.000 0.205 232 K C 2.187 178.738 176.600 -0.082 0.000 1.050 232 K CA 0.604 56.750 56.287 -0.234 0.000 0.938 232 K CB 0.046 32.180 32.500 -0.609 0.000 0.718 232 K HN 0.225 nan 8.250 nan 0.000 0.442 233 I N 0.859 121.372 120.570 -0.095 0.000 2.142 233 I HA -0.346 3.824 4.170 0.000 0.000 0.240 233 I C 2.459 178.623 176.117 0.079 0.000 1.078 233 I CA 1.085 62.350 61.300 -0.057 0.000 1.343 233 I CB -0.370 37.542 38.000 -0.148 0.000 1.046 233 I HN 0.221 nan 8.210 nan 0.000 0.405 234 C N 0.824 120.190 119.300 0.111 0.000 2.446 234 C HA -0.076 4.384 4.460 0.000 0.000 0.277 234 C C 2.985 178.043 174.990 0.113 0.000 1.275 234 C CA 0.884 59.975 59.018 0.121 0.000 1.727 234 C CB -1.790 26.019 27.740 0.115 0.000 2.010 234 C HN 0.685 nan 8.230 nan 0.000 0.486 235 G N -0.973 107.914 108.800 0.144 0.000 2.446 235 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 235 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 235 G C 1.412 176.417 174.900 0.175 0.000 1.168 235 G CA 1.229 46.433 45.100 0.173 0.000 0.771 235 G HN 0.601 nan 8.290 nan 0.000 0.551 236 Y N 1.077 121.412 120.300 0.058 0.000 2.145 236 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 236 Y C 2.897 178.797 175.900 0.001 0.000 1.145 236 Y CA 1.889 60.009 58.100 0.034 0.000 1.148 236 Y CB -0.311 38.136 38.460 -0.022 0.000 0.981 236 Y HN 0.040 nan 8.280 nan 0.000 0.507 237 V N 0.508 120.482 119.914 0.100 0.000 2.343 237 V HA -0.350 3.770 4.120 0.000 0.000 0.247 237 V C 2.664 178.705 176.094 -0.089 0.000 1.051 237 V CA 1.872 64.152 62.300 -0.033 0.000 1.036 237 V CB -1.594 30.240 31.823 0.019 0.000 0.654 237 V HN 0.590 nan 8.190 nan 0.000 0.451 238 A N 0.521 123.318 122.820 -0.038 0.000 1.933 238 A HA -0.080 4.240 4.320 0.000 0.000 0.218 238 A C 2.375 179.904 177.584 -0.092 0.000 1.175 238 A CA 1.818 53.824 52.037 -0.052 0.000 0.628 238 A CB -1.124 17.865 19.000 -0.018 0.000 0.814 238 A HN 0.549 nan 8.150 nan 0.000 0.444 239 G N -0.773 107.977 108.800 -0.082 0.000 2.509 239 G HA2 0.102 4.062 3.960 0.000 0.000 0.218 239 G HA3 0.102 4.062 3.960 0.000 0.000 0.218 239 G C 1.364 176.176 174.900 -0.147 0.000 1.124 239 G CA 1.060 46.100 45.100 -0.100 0.000 0.776 239 G HN 0.686 nan 8.290 nan 0.000 0.547 240 G N 0.888 109.583 108.800 -0.174 0.000 2.448 240 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 240 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 240 G C 1.702 176.522 174.900 -0.133 0.000 1.127 240 G CA 0.443 45.443 45.100 -0.166 0.000 0.766 240 G HN 0.439 nan 8.290 nan 0.000 0.552 241 L N -0.569 120.565 121.223 -0.148 0.000 2.042 241 L HA -0.067 4.273 4.340 0.000 0.000 0.210 241 L C 2.850 179.623 176.870 -0.162 0.000 1.076 241 L CA 1.580 56.342 54.840 -0.130 0.000 0.749 241 L CB -0.247 41.741 42.059 -0.119 0.000 0.893 241 L HN 0.327 nan 8.230 nan 0.000 0.432 242 M N -1.794 117.633 119.600 -0.288 0.000 2.299 242 M HA -0.128 4.352 4.480 0.000 0.000 0.264 242 M C 2.061 178.189 176.300 -0.286 0.000 1.095 242 M CA 1.403 56.477 55.300 -0.376 0.000 1.165 242 M CB 0.104 32.302 32.600 -0.670 0.000 1.349 242 M HN 0.057 nan 8.290 nan 0.000 0.446 243 Y N -0.206 120.054 120.300 -0.066 0.000 2.519 243 Y HA 0.216 4.766 4.550 0.000 0.000 0.287 243 Y C 2.391 178.251 175.900 -0.066 0.000 1.128 243 Y CA 0.707 58.767 58.100 -0.066 0.000 1.282 243 Y CB -1.043 37.366 38.460 -0.084 0.000 1.027 243 Y HN 0.321 nan 8.280 nan 0.000 0.551 244 A N -0.035 122.809 122.820 0.041 0.000 2.030 244 A HA 0.214 4.535 4.320 0.000 0.000 0.215 244 A C 2.451 180.045 177.584 0.017 0.000 1.164 244 A CA 0.879 52.924 52.037 0.013 0.000 0.697 244 A CB -0.927 18.055 19.000 -0.030 0.000 0.827 244 A HN 0.301 nan 8.150 nan 0.000 0.457 245 A N 1.038 123.860 122.820 0.004 0.000 1.971 245 A HA -0.277 4.043 4.320 0.000 0.000 0.231 245 A C 0.281 177.876 177.584 0.018 0.000 1.546 245 A CA 2.665 54.705 52.037 0.004 0.000 0.716 245 A CB -2.114 16.881 19.000 -0.007 0.000 0.839 245 A HN 0.468 nan 8.150 nan 0.000 0.513 246 P HA -0.169 nan 4.420 nan 0.000 0.214 246 P C 1.291 178.608 177.300 0.028 0.000 1.163 246 P CA 1.832 64.949 63.100 0.028 0.000 0.889 246 P CB -0.104 31.616 31.700 0.033 0.000 0.790 247 K N -0.972 119.448 120.400 0.032 0.000 2.228 247 K HA -0.041 4.279 4.320 0.000 0.000 0.202 247 K C 1.252 177.877 176.600 0.042 0.000 1.051 247 K CA 0.134 56.444 56.287 0.038 0.000 0.960 247 K CB -0.151 32.376 32.500 0.045 0.000 0.743 247 K HN 0.064 nan 8.250 nan 0.000 0.458 248 R N 2.630 123.152 120.500 0.036 0.000 2.484 248 R HA -0.046 4.294 4.340 0.000 0.000 0.293 248 R C 0.134 176.459 176.300 0.042 0.000 1.023 248 R CA 0.333 56.459 56.100 0.043 0.000 1.037 248 R CB 0.453 30.771 30.300 0.029 0.000 0.951 248 R HN 0.106 nan 8.270 nan 0.000 0.418 249 K N 2.263 122.695 120.400 0.054 0.000 1.932 249 K HA 0.532 4.852 4.320 0.000 0.000 0.262 249 K C -0.386 176.239 176.600 0.042 0.000 0.987 249 K CA -0.482 55.830 56.287 0.043 0.000 1.217 249 K CB 0.191 32.716 32.500 0.040 0.000 2.659 249 K HN 0.633 nan 8.250 nan 0.000 0.982 250 S N 0.000 115.719 115.700 0.032 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.213 58.200 0.021 0.000 1.107 250 S CB 0.000 63.215 63.200 0.025 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517