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 1fnq_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 LMYAAPKRK 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 40.806 40.800 0.011 0.000 0.688 12 L N 0.699 121.934 121.223 0.021 0.000 2.021 12 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 12 L C 2.674 179.568 176.870 0.039 0.000 1.074 12 L CA 2.550 57.406 54.840 0.027 0.000 0.760 12 L CB -0.541 41.529 42.059 0.019 0.000 0.889 12 L HN 0.697 nan 8.230 nan 0.000 0.433 13 A N -1.743 121.098 122.820 0.035 0.000 1.972 13 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 13 A C 2.413 180.039 177.584 0.071 0.000 1.169 13 A CA 1.993 54.056 52.037 0.043 0.000 0.635 13 A CB -0.463 18.555 19.000 0.031 0.000 0.810 13 A HN 0.413 nan 8.150 nan 0.000 0.446 14 S N -0.888 114.852 115.700 0.068 0.000 2.414 14 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 14 S C 1.777 176.456 174.600 0.131 0.000 1.022 14 S CA 1.039 59.293 58.200 0.090 0.000 0.958 14 S CB -0.253 62.974 63.200 0.045 0.000 0.797 14 S HN 0.489 nan 8.310 nan 0.000 0.493 15 L N 1.874 123.162 121.223 0.108 0.000 2.056 15 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 15 L C 2.294 179.285 176.870 0.203 0.000 1.078 15 L CA 1.768 56.698 54.840 0.150 0.000 0.749 15 L CB -0.882 41.235 42.059 0.096 0.000 0.901 15 L HN 0.236 nan 8.230 nan 0.000 0.433 16 A N -0.585 122.322 122.820 0.145 0.000 1.898 16 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 16 A C 2.259 179.957 177.584 0.190 0.000 1.181 16 A CA 1.973 54.089 52.037 0.131 0.000 0.620 16 A CB -0.888 18.155 19.000 0.072 0.000 0.819 16 A HN 0.458 nan 8.150 nan 0.000 0.442 17 I N -1.943 118.755 120.570 0.212 0.000 2.353 17 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 17 I C 2.153 178.541 176.117 0.453 0.000 1.119 17 I CA 1.224 62.692 61.300 0.280 0.000 1.417 17 I CB -0.440 37.722 38.000 0.269 0.000 1.078 17 I HN 0.482 nan 8.210 nan 0.000 0.421 18 Y N 0.541 121.010 120.300 0.282 0.000 2.200 18 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 18 Y C 2.583 178.636 175.900 0.254 0.000 1.137 18 Y CA 1.912 60.182 58.100 0.284 0.000 1.163 18 Y CB -0.561 38.000 38.460 0.168 0.000 0.988 18 Y HN 0.151 nan 8.280 nan 0.000 0.518 19 S N 0.390 116.207 115.700 0.195 0.000 2.359 19 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 19 S C 1.793 176.425 174.600 0.054 0.000 1.035 19 S CA 1.503 59.744 58.200 0.069 0.000 1.018 19 S CB -0.935 62.336 63.200 0.117 0.000 0.876 19 S HN 0.596 nan 8.310 nan 0.000 0.448 20 F N 0.772 120.723 119.950 0.001 0.000 2.095 20 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 20 F C 1.834 177.578 175.800 -0.092 0.000 1.104 20 F CA 1.487 59.454 58.000 -0.055 0.000 1.232 20 F CB -0.374 38.515 39.000 -0.186 0.000 0.987 20 F HN 0.234 nan 8.300 nan 0.000 0.475 21 W N 0.360 121.711 121.300 0.085 0.000 2.374 21 W HA -0.133 4.527 4.660 -0.000 0.000 0.288 21 W C 2.282 178.717 176.519 -0.139 0.000 1.218 21 W CA 1.162 58.503 57.345 -0.006 0.000 1.245 21 W CB -0.351 29.130 29.460 0.035 0.000 1.126 21 W HN 0.024 nan 8.180 nan 0.000 0.545 22 I N -1.268 119.295 120.570 -0.011 0.000 2.286 22 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 22 I C 2.257 178.316 176.117 -0.096 0.000 1.104 22 I CA 1.019 62.270 61.300 -0.082 0.000 1.397 22 I CB -0.664 37.237 38.000 -0.165 0.000 1.072 22 I HN -0.062 nan 8.210 nan 0.000 0.417 23 F N 1.564 121.360 119.950 -0.257 0.000 2.069 23 F HA -0.287 4.240 4.527 0.000 0.000 0.298 23 F C 2.252 177.861 175.800 -0.319 0.000 1.113 23 F CA 1.604 59.425 58.000 -0.297 0.000 1.214 23 F CB -0.228 38.535 39.000 -0.396 0.000 0.978 23 F HN -0.066 nan 8.300 nan 0.000 0.474 24 L N 0.874 121.690 121.223 -0.678 0.000 2.127 24 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 24 L C 2.386 179.063 176.870 -0.322 0.000 1.089 24 L CA 1.951 56.418 54.840 -0.621 0.000 0.757 24 L CB -1.203 40.555 42.059 -0.503 0.000 0.899 24 L HN 0.264 nan 8.230 nan 0.000 0.434 25 A N -1.042 121.673 122.820 -0.175 0.000 1.929 25 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 25 A C 2.309 179.869 177.584 -0.040 0.000 1.176 25 A CA 1.166 53.179 52.037 -0.039 0.000 0.628 25 A CB -1.305 17.699 19.000 0.007 0.000 0.816 25 A HN 0.478 nan 8.150 nan 0.000 0.444 26 G N -0.349 108.367 108.800 -0.140 0.000 2.421 26 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 26 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 26 G C 1.450 176.315 174.900 -0.060 0.000 1.143 26 G CA 1.089 46.140 45.100 -0.083 0.000 0.784 26 G HN 0.446 nan 8.290 nan 0.000 0.541 27 L N 0.732 121.770 121.223 -0.307 0.000 2.027 27 L HA 0.152 4.492 4.340 -0.000 0.000 0.206 27 L C 2.610 179.467 176.870 -0.022 0.000 1.074 27 L CA 1.345 56.038 54.840 -0.246 0.000 0.745 27 L CB -0.451 41.254 42.059 -0.588 0.000 0.898 27 L HN 0.210 nan 8.230 nan 0.000 0.433 28 I N -1.432 119.111 120.570 -0.045 0.000 2.264 28 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 28 I C 2.341 178.478 176.117 0.033 0.000 1.111 28 I CA 1.586 62.886 61.300 0.001 0.000 1.382 28 I CB -0.321 37.704 38.000 0.040 0.000 1.060 28 I HN 0.400 nan 8.210 nan 0.000 0.418 29 Y N 0.642 120.963 120.300 0.035 0.000 2.133 29 Y HA -0.371 4.179 4.550 0.000 0.000 0.287 29 Y C 2.609 178.519 175.900 0.017 0.000 1.134 29 Y CA 1.903 60.075 58.100 0.120 0.000 1.133 29 Y CB -0.703 37.847 38.460 0.149 0.000 0.987 29 Y HN 0.229 nan 8.280 nan 0.000 0.502 30 Y N 0.411 120.731 120.300 0.034 0.000 2.114 30 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 30 Y C 2.031 177.833 175.900 -0.163 0.000 1.165 30 Y CA 2.136 60.199 58.100 -0.061 0.000 1.148 30 Y CB -0.809 37.640 38.460 -0.017 0.000 0.972 30 Y HN 0.200 nan 8.280 nan 0.000 0.504 31 L N -0.060 120.941 121.223 -0.371 0.000 2.083 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 31 L C 2.598 179.192 176.870 -0.459 0.000 1.083 31 L CA 1.792 56.364 54.840 -0.447 0.000 0.752 31 L CB -0.557 41.392 42.059 -0.183 0.000 0.899 31 L HN 0.288 nan 8.230 nan 0.000 0.433 32 Q N -0.063 119.440 119.800 -0.496 0.000 2.083 32 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 32 Q C 2.190 177.791 176.000 -0.664 0.000 0.969 32 Q CA 2.322 57.736 55.803 -0.649 0.000 0.838 32 Q CB -0.328 27.767 28.738 -1.072 0.000 0.900 32 Q HN 0.556 nan 8.270 nan 0.000 0.436 33 T N -1.628 112.531 114.554 -0.658 0.000 2.788 33 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 33 T C 1.514 175.963 174.700 -0.418 0.000 1.044 33 T CA 1.156 62.945 62.100 -0.519 0.000 1.139 33 T CB -0.326 68.264 68.868 -0.463 0.000 0.867 33 T HN 0.176 nan 8.240 nan 0.000 0.454 34 E N 1.906 121.827 120.200 -0.466 0.000 2.130 34 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 34 E C 1.729 178.162 176.600 -0.277 0.000 0.998 34 E CA 0.850 57.019 56.400 -0.385 0.000 0.806 34 E CB -0.446 28.936 29.700 -0.529 0.000 0.738 34 E HN 0.611 nan 8.360 nan 0.000 0.459 35 N N -0.131 118.386 118.700 -0.306 0.000 2.362 35 N HA 0.067 4.807 4.740 -0.000 0.000 0.204 35 N C 0.696 176.071 175.510 -0.225 0.000 1.166 35 N CA 0.142 53.060 53.050 -0.220 0.000 0.831 35 N CB 0.200 38.560 38.487 -0.212 0.000 1.008 35 N HN 0.206 nan 8.380 nan 0.000 0.472 36 M N -0.471 118.939 119.600 -0.318 0.000 2.484 36 M HA 0.197 4.677 4.480 -0.000 0.000 0.307 36 M C 1.033 177.230 176.300 -0.171 0.000 1.149 36 M CA -0.052 54.981 55.300 -0.445 0.000 0.972 36 M CB 0.544 32.692 32.600 -0.754 0.000 1.400 36 M HN -0.075 nan 8.290 nan 0.000 0.508 37 R N 0.585 121.036 120.500 -0.081 0.000 2.307 37 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 37 R C -0.053 176.280 176.300 0.056 0.000 1.000 37 R CA 0.655 56.751 56.100 -0.007 0.000 1.023 37 R CB 0.187 30.490 30.300 0.004 0.000 0.908 37 R HN 0.350 nan 8.270 nan 0.000 0.473 38 E N -0.514 119.741 120.200 0.091 0.000 2.266 38 E HA 0.298 4.648 4.350 -0.000 0.000 0.268 38 E C 0.214 176.917 176.600 0.172 0.000 0.879 38 E CA -0.277 56.185 56.400 0.103 0.000 0.762 38 E CB 2.044 31.780 29.700 0.060 0.000 1.199 38 E HN 0.147 nan 8.360 nan 0.000 0.422 39 G N 1.589 110.439 108.800 0.084 0.000 2.199 39 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 39 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 39 G C -0.347 174.477 174.900 -0.127 0.000 0.982 39 G CA 0.210 45.293 45.100 -0.028 0.000 0.632 39 G HN 0.435 nan 8.290 nan 0.000 0.529 40 Y N 1.077 121.365 120.300 -0.021 0.000 2.446 40 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 40 Y C -1.883 174.010 175.900 -0.011 0.000 1.055 40 Y CA -2.180 55.910 58.100 -0.016 0.000 1.101 40 Y CB 1.798 40.245 38.460 -0.021 0.000 1.221 40 Y HN -0.010 nan 8.280 nan 0.000 0.460 41 P HA 0.203 nan 4.420 nan 0.000 0.276 41 P C -0.808 176.471 177.300 -0.036 0.000 1.244 41 P CA -0.549 62.629 63.100 0.131 0.000 0.801 41 P CB 0.672 32.425 31.700 0.088 0.000 1.006 42 L N 1.024 122.200 121.223 -0.079 0.000 2.506 42 L HA 0.091 4.431 4.340 -0.000 0.000 0.281 42 L C 1.007 177.834 176.870 -0.071 0.000 1.228 42 L CA 0.695 55.446 54.840 -0.150 0.000 0.850 42 L CB -0.233 41.764 42.059 -0.103 0.000 1.110 42 L HN 0.390 nan 8.230 nan 0.000 0.496 43 E N 1.298 121.449 120.200 -0.082 0.000 2.359 43 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 43 E C -1.031 175.545 176.600 -0.040 0.000 0.920 43 E CA -1.046 55.322 56.400 -0.052 0.000 0.788 43 E CB 1.437 31.100 29.700 -0.060 0.000 1.279 43 E HN 0.497 nan 8.360 nan 0.000 0.438 44 N N 1.029 119.714 118.700 -0.025 0.000 2.408 44 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 44 N C 0.506 176.002 175.510 -0.023 0.000 1.242 44 N CA 0.020 53.063 53.050 -0.012 0.000 0.959 44 N CB 0.537 39.023 38.487 -0.001 0.000 1.201 44 N HN 0.510 nan 8.380 nan 0.000 0.511 45 E N -0.057 120.141 120.200 -0.003 0.000 2.401 45 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 45 E C 0.021 176.583 176.600 -0.063 0.000 1.023 45 E CA 0.789 57.171 56.400 -0.031 0.000 0.859 45 E CB -0.078 29.661 29.700 0.065 0.000 0.780 45 E HN 0.525 nan 8.360 nan 0.000 0.523 46 D N -0.801 119.579 120.400 -0.033 0.000 2.340 46 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 46 D C 1.279 177.554 176.300 -0.041 0.000 1.081 46 D CA 0.487 54.466 54.000 -0.036 0.000 0.842 46 D CB 0.410 41.201 40.800 -0.014 0.000 0.934 46 D HN 0.151 nan 8.370 nan 0.000 0.511 47 G N 0.374 109.145 108.800 -0.047 0.000 2.176 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 47 G C 0.528 175.409 174.900 -0.032 0.000 0.979 47 G CA 0.481 45.553 45.100 -0.047 0.000 0.641 47 G HN 0.761 nan 8.290 nan 0.000 0.530 48 T N -0.530 114.010 114.554 -0.023 0.000 2.882 48 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 48 T C -2.537 172.155 174.700 -0.013 0.000 1.014 48 T CA -1.460 60.631 62.100 -0.014 0.000 1.049 48 T CB 1.888 70.751 68.868 -0.008 0.000 1.001 48 T HN 0.055 nan 8.240 nan 0.000 0.525 49 P HA 0.340 nan 4.420 nan 0.000 0.266 49 P C -0.243 177.059 177.300 0.002 0.000 1.215 49 P CA -0.212 62.887 63.100 -0.001 0.000 0.763 49 P CB 0.002 31.707 31.700 0.007 0.000 0.806 50 A N 3.931 126.751 122.820 0.000 0.000 2.448 50 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 50 A C 1.559 179.153 177.584 0.015 0.000 1.080 50 A CA 0.535 52.576 52.037 0.006 0.000 0.779 50 A CB -0.148 18.853 19.000 0.001 0.000 1.026 50 A HN 0.551 nan 8.150 nan 0.000 0.499 51 A N 1.153 123.983 122.820 0.016 0.000 1.850 51 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 51 A C 1.225 178.824 177.584 0.024 0.000 1.208 51 A CA 1.309 53.357 52.037 0.018 0.000 0.609 51 A CB -0.509 18.500 19.000 0.015 0.000 0.860 51 A HN 0.836 nan 8.150 nan 0.000 0.448 52 N N 0.754 119.470 118.700 0.026 0.000 2.415 52 N HA 0.145 4.885 4.740 -0.000 0.000 0.246 52 N C 0.292 175.833 175.510 0.051 0.000 1.078 52 N CA -0.047 53.023 53.050 0.033 0.000 0.942 52 N CB 0.760 39.264 38.487 0.028 0.000 1.140 52 N HN 0.234 nan 8.380 nan 0.000 0.501 53 Q N 2.344 122.183 119.800 0.065 0.000 2.360 53 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 53 Q C 0.746 176.826 176.000 0.134 0.000 0.915 53 Q CA 0.303 56.171 55.803 0.108 0.000 0.943 53 Q CB 0.050 28.853 28.738 0.109 0.000 1.064 53 Q HN 0.864 nan 8.270 nan 0.000 0.511 54 G N 1.986 110.842 108.800 0.092 0.000 2.728 54 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.294 54 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.294 54 G C -1.988 172.933 174.900 0.034 0.000 1.342 54 G CA -0.187 44.968 45.100 0.091 0.000 0.866 54 G HN 0.134 nan 8.290 nan 0.000 0.534 55 P HA 0.222 nan 4.420 nan 0.000 0.226 55 P C 0.542 177.694 177.300 -0.246 0.000 1.161 55 P CA 0.601 63.566 63.100 -0.226 0.000 0.804 55 P CB 0.148 31.599 31.700 -0.414 0.000 0.829 56 F N 3.381 123.328 119.950 -0.004 0.000 2.427 56 F HA 0.318 4.845 4.527 -0.000 0.000 0.352 56 F C -1.349 174.402 175.800 -0.081 0.000 1.100 56 F CA -2.372 55.585 58.000 -0.072 0.000 1.191 56 F CB -0.280 38.588 39.000 -0.220 0.000 1.128 56 F HN -0.074 nan 8.300 nan 0.000 0.533 57 P HA 0.228 nan 4.420 nan 0.000 0.276 57 P C -0.621 176.665 177.300 -0.024 0.000 1.252 57 P CA -0.480 62.649 63.100 0.049 0.000 0.802 57 P CB 1.150 32.900 31.700 0.083 0.000 1.035 58 L N 2.436 123.643 121.223 -0.027 0.000 2.456 58 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 58 L C -1.394 175.442 176.870 -0.056 0.000 1.189 58 L CA -1.597 53.205 54.840 -0.065 0.000 0.846 58 L CB -0.244 41.802 42.059 -0.021 0.000 1.111 58 L HN 0.354 nan 8.230 nan 0.000 0.475 59 P HA 0.093 nan 4.420 nan 0.000 0.272 59 P C -1.135 176.147 177.300 -0.030 0.000 1.230 59 P CA -0.584 62.479 63.100 -0.063 0.000 0.788 59 P CB 0.577 32.218 31.700 -0.099 0.000 0.949 60 K N 2.325 122.717 120.400 -0.013 0.000 2.447 60 K HA 0.152 4.472 4.320 -0.000 0.000 0.281 60 K C -1.737 174.848 176.600 -0.026 0.000 1.031 60 K CA -0.934 55.347 56.287 -0.010 0.000 1.019 60 K CB -0.828 31.671 32.500 -0.001 0.000 0.918 60 K HN 0.418 nan 8.250 nan 0.000 0.476 61 P HA -0.097 nan 4.420 nan 0.000 0.266 61 P C -1.029 176.233 177.300 -0.063 0.000 1.193 61 P CA 0.201 63.280 63.100 -0.034 0.000 0.770 61 P CB 0.459 32.148 31.700 -0.018 0.000 0.836 62 K N 0.141 120.480 120.400 -0.102 0.000 2.340 62 K HA 0.681 5.001 4.320 -0.000 0.000 0.244 62 K C -1.104 175.358 176.600 -0.229 0.000 0.973 62 K CA -0.783 55.391 56.287 -0.190 0.000 0.828 62 K CB 1.416 33.746 32.500 -0.284 0.000 1.226 62 K HN 0.194 nan 8.250 nan 0.000 0.437 63 T N 2.396 116.795 114.554 -0.258 0.000 2.815 63 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 63 T C -1.008 173.562 174.700 -0.217 0.000 1.000 63 T CA -0.525 61.475 62.100 -0.167 0.000 0.958 63 T CB 0.014 68.844 68.868 -0.063 0.000 0.944 63 T HN 0.361 nan 8.240 nan 0.000 0.442 64 F N 2.775 122.721 119.950 -0.006 0.000 2.438 64 F HA 0.418 4.945 4.527 0.000 0.000 0.356 64 F C 0.864 176.656 175.800 -0.013 0.000 1.099 64 F CA -0.957 57.036 58.000 -0.011 0.000 1.185 64 F CB 0.407 39.400 39.000 -0.011 0.000 1.115 64 F HN 0.397 nan 8.300 nan 0.000 0.526 65 I N 5.541 126.199 120.570 0.146 0.000 2.294 65 I HA 0.100 4.270 4.170 -0.000 0.000 0.295 65 I C -0.134 176.020 176.117 0.063 0.000 1.098 65 I CA -0.167 61.179 61.300 0.077 0.000 1.277 65 I CB 0.012 38.033 38.000 0.035 0.000 1.434 65 I HN 0.378 nan 8.210 nan 0.000 0.498 66 L N 8.492 129.744 121.223 0.047 0.000 2.461 66 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 66 L C -1.630 175.204 176.870 -0.060 0.000 1.197 66 L CA -1.574 53.264 54.840 -0.003 0.000 0.836 66 L CB -0.201 41.861 42.059 0.006 0.000 1.105 66 L HN 0.375 nan 8.230 nan 0.000 0.477 67 P HA 0.023 nan 4.420 nan 0.000 0.274 67 P C -0.412 176.736 177.300 -0.253 0.000 1.260 67 P CA -0.072 62.819 63.100 -0.348 0.000 0.793 67 P CB 0.342 31.629 31.700 -0.689 0.000 1.048 68 H N -1.181 117.882 119.070 -0.013 0.000 2.958 68 H HA -0.161 4.395 4.556 0.000 0.000 0.274 68 H C 1.184 176.508 175.328 -0.006 0.000 1.184 68 H CA 1.183 57.221 56.048 -0.016 0.000 1.143 68 H CB -2.387 27.361 29.762 -0.023 0.000 1.297 68 H HN 0.935 nan 8.280 nan 0.000 0.356 69 G N 0.037 108.880 108.800 0.071 0.000 2.203 69 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.263 69 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.263 69 G C 1.137 176.067 174.900 0.049 0.000 1.012 69 G CA 0.909 46.039 45.100 0.050 0.000 0.749 69 G HN 0.557 nan 8.290 nan 0.000 0.512 70 R N -0.231 120.302 120.500 0.054 0.000 2.307 70 R HA 0.443 4.783 4.340 -0.000 0.000 0.199 70 R C 2.024 178.345 176.300 0.035 0.000 1.000 70 R CA 1.956 58.085 56.100 0.048 0.000 1.023 70 R CB -0.132 30.202 30.300 0.057 0.000 0.908 70 R HN 1.547 nan 8.270 nan 0.000 0.473 71 G N -1.585 107.234 108.800 0.031 0.000 2.659 71 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 71 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 71 G C -0.608 174.315 174.900 0.038 0.000 1.191 71 G CA -0.274 44.844 45.100 0.031 0.000 1.141 71 G HN 0.177 nan 8.290 nan 0.000 0.581 72 T N -0.012 114.569 114.554 0.046 0.000 2.916 72 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 72 T C -1.634 173.115 174.700 0.081 0.000 1.119 72 T CA 0.009 62.147 62.100 0.063 0.000 1.008 72 T CB 1.696 70.592 68.868 0.046 0.000 1.129 72 T HN 1.338 nan 8.240 nan 0.000 0.480 73 L N 2.904 124.207 121.223 0.134 0.000 2.385 73 L HA 0.793 5.133 4.340 -0.000 0.000 0.273 73 L C -0.830 176.145 176.870 0.175 0.000 0.990 73 L CA 0.038 54.974 54.840 0.160 0.000 0.821 73 L CB 2.158 44.334 42.059 0.194 0.000 1.279 73 L HN 0.630 nan 8.230 nan 0.000 0.412 74 T N 4.894 119.514 114.554 0.111 0.000 2.815 74 T HA 0.679 5.029 4.350 -0.000 0.000 0.289 74 T C -0.917 173.826 174.700 0.073 0.000 1.000 74 T CA -0.467 61.674 62.100 0.068 0.000 0.958 74 T CB 1.211 70.097 68.868 0.030 0.000 0.944 74 T HN 0.551 nan 8.240 nan 0.000 0.442 75 V N 1.885 121.843 119.914 0.073 0.000 2.709 75 V HA 0.784 4.904 4.120 -0.000 0.000 0.308 75 V C -2.844 173.265 176.094 0.024 0.000 1.062 75 V CA -3.044 59.298 62.300 0.070 0.000 0.901 75 V CB 1.920 33.819 31.823 0.128 0.000 1.003 75 V HN 0.528 nan 8.190 nan 0.000 0.425 76 P HA 0.584 nan 4.420 nan 0.000 0.274 76 P C -0.001 177.318 177.300 0.032 0.000 1.231 76 P CA 0.414 63.533 63.100 0.032 0.000 0.790 76 P CB 1.830 33.545 31.700 0.025 0.000 0.951 77 G N 1.121 109.944 108.800 0.038 0.000 2.721 77 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 77 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 77 G C -3.050 171.868 174.900 0.029 0.000 1.383 77 G CA -1.294 43.825 45.100 0.032 0.000 0.788 77 G HN 0.242 nan 8.290 nan 0.000 0.500 78 P HA 0.179 nan 4.420 nan 0.000 0.258 78 P C -0.687 176.622 177.300 0.015 0.000 1.187 78 P CA 0.380 63.490 63.100 0.018 0.000 0.767 78 P CB 0.494 32.203 31.700 0.015 0.000 0.770 79 E N 2.131 122.337 120.200 0.010 0.000 2.115 79 E HA 0.361 4.711 4.350 -0.000 0.000 0.282 79 E C -0.176 176.418 176.600 -0.010 0.000 0.987 79 E CA -0.155 56.246 56.400 0.001 0.000 0.797 79 E CB 1.245 30.944 29.700 -0.002 0.000 1.086 79 E HN 0.482 nan 8.360 nan 0.000 0.397 80 S N 1.838 117.530 115.700 -0.013 0.000 2.556 80 S HA 0.324 4.794 4.470 -0.000 0.000 0.271 80 S C 0.545 175.125 174.600 -0.033 0.000 1.135 80 S CA -0.821 57.365 58.200 -0.024 0.000 0.858 80 S CB 1.850 65.041 63.200 -0.016 0.000 1.114 80 S HN 0.252 nan 8.310 nan 0.000 0.468 81 E N 0.735 120.903 120.200 -0.054 0.000 2.208 81 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 81 E C -0.376 176.183 176.600 -0.069 0.000 0.988 81 E CA 0.738 57.089 56.400 -0.082 0.000 0.828 81 E CB -0.386 29.242 29.700 -0.120 0.000 0.763 81 E HN 0.785 nan 8.360 nan 0.000 0.478 82 D N 0.455 120.832 120.400 -0.039 0.000 2.837 82 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 82 D C -0.181 176.116 176.300 -0.005 0.000 1.152 82 D CA 1.238 55.234 54.000 -0.007 0.000 0.736 82 D CB -1.048 39.766 40.800 0.022 0.000 1.084 82 D HN 0.425 nan 8.370 nan 0.000 0.429 83 R N -2.445 118.022 120.500 -0.055 0.000 2.709 83 R HA 0.626 4.966 4.340 -0.000 0.000 0.270 83 R C -3.225 173.020 176.300 -0.091 0.000 1.038 83 R CA -1.482 54.577 56.100 -0.068 0.000 0.872 83 R CB 0.337 30.517 30.300 -0.201 0.000 1.259 83 R HN -0.246 nan 8.270 nan 0.000 0.473 84 P HA 0.253 nan 4.420 nan 0.000 0.276 84 P C -0.626 176.614 177.300 -0.100 0.000 1.230 84 P CA -0.456 62.608 63.100 -0.059 0.000 0.776 84 P CB 0.484 32.172 31.700 -0.019 0.000 0.888 85 I N 2.148 122.660 120.570 -0.098 0.000 2.328 85 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 85 I C 0.567 176.641 176.117 -0.072 0.000 1.012 85 I CA -1.131 60.103 61.300 -0.110 0.000 1.195 85 I CB 0.712 38.637 38.000 -0.125 0.000 1.350 85 I HN 0.372 nan 8.210 nan 0.000 0.464 86 A N 8.577 131.362 122.820 -0.058 0.000 3.063 86 A HA 0.577 4.897 4.320 -0.000 0.000 0.263 86 A C -0.005 177.563 177.584 -0.027 0.000 1.736 86 A CA -0.031 51.986 52.037 -0.035 0.000 1.408 86 A CB -0.438 18.546 19.000 -0.026 0.000 1.108 86 A HN 0.683 nan 8.150 nan 0.000 0.621 87 L N 0.354 121.563 121.223 -0.023 0.000 2.371 87 L HA 0.845 5.185 4.340 -0.000 0.000 0.262 87 L C 0.008 176.894 176.870 0.026 0.000 1.006 87 L CA -0.708 54.137 54.840 0.008 0.000 0.818 87 L CB 2.371 44.434 42.059 0.006 0.000 1.354 87 L HN 0.415 nan 8.230 nan 0.000 0.415 88 A N 1.673 124.535 122.820 0.071 0.000 2.422 88 A HA 0.630 4.950 4.320 -0.000 0.000 0.302 88 A C -0.733 176.936 177.584 0.142 0.000 1.041 88 A CA -0.667 51.418 52.037 0.081 0.000 0.708 88 A CB 1.565 20.589 19.000 0.040 0.000 1.257 88 A HN 0.739 nan 8.150 nan 0.000 0.414 89 R N 0.486 121.092 120.500 0.177 0.000 2.697 89 R HA 0.140 4.480 4.340 -0.000 0.000 0.265 89 R C 0.900 177.211 176.300 0.017 0.000 1.009 89 R CA 1.284 57.471 56.100 0.145 0.000 1.099 89 R CB 0.328 30.700 30.300 0.119 0.000 0.965 89 R HN 0.867 nan 8.270 nan 0.000 0.428 90 T N -1.559 112.962 114.554 -0.055 0.000 3.084 90 T HA 0.473 4.823 4.350 -0.000 0.000 0.270 90 T C 0.002 174.612 174.700 -0.150 0.000 1.008 90 T CA -0.030 62.025 62.100 -0.074 0.000 0.900 90 T CB 0.712 69.547 68.868 -0.055 0.000 1.084 90 T HN 0.588 nan 8.240 nan 0.000 0.538 91 A N 0.708 123.424 122.820 -0.174 0.000 2.599 91 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 91 A C 0.552 178.035 177.584 -0.168 0.000 1.101 91 A CA -0.226 51.631 52.037 -0.299 0.000 0.674 91 A CB 0.821 19.402 19.000 -0.699 0.000 1.277 91 A HN 0.661 nan 8.150 nan 0.000 0.419 92 V N -1.142 118.671 119.914 -0.169 0.000 3.649 92 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 92 V C 0.513 176.587 176.094 -0.033 0.000 1.281 92 V CA 1.182 63.435 62.300 -0.078 0.000 1.143 92 V CB -1.090 30.691 31.823 -0.071 0.000 0.892 92 V HN 1.228 nan 8.190 nan 0.000 0.441 93 S N -1.204 114.479 115.700 -0.028 0.000 2.634 93 S HA 0.536 5.006 4.470 -0.000 0.000 0.296 93 S C -0.490 174.217 174.600 0.179 0.000 1.104 93 S CA -0.664 57.578 58.200 0.071 0.000 0.920 93 S CB 1.896 65.150 63.200 0.092 0.000 1.111 93 S HN 0.371 nan 8.310 nan 0.000 0.493 94 E N -0.296 120.000 120.200 0.159 0.000 2.442 94 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 94 E C 0.997 177.704 176.600 0.179 0.000 1.004 94 E CA 1.325 57.819 56.400 0.155 0.000 0.928 94 E CB 0.447 30.200 29.700 0.089 0.000 0.937 94 E HN 1.185 nan 8.360 nan 0.000 0.446 95 G N 3.078 111.939 108.800 0.102 0.000 2.192 95 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.193 95 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.193 95 G C -0.370 174.320 174.900 -0.350 0.000 0.999 95 G CA -0.431 44.598 45.100 -0.118 0.000 0.659 95 G HN 0.392 nan 8.290 nan 0.000 0.503 96 F N 0.864 120.742 119.950 -0.121 0.000 2.541 96 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 96 F C -1.784 173.817 175.800 -0.330 0.000 1.057 96 F CA -2.506 55.389 58.000 -0.175 0.000 0.975 96 F CB 1.064 39.971 39.000 -0.155 0.000 1.246 96 F HN -0.193 nan 8.300 nan 0.000 0.484 97 P HA 0.073 nan 4.420 nan 0.000 0.268 97 P C -1.478 175.649 177.300 -0.289 0.000 1.208 97 P CA 0.155 63.188 63.100 -0.110 0.000 0.777 97 P CB 0.193 31.892 31.700 -0.002 0.000 0.875 98 H N 0.019 119.121 119.070 0.052 0.000 2.595 98 H HA 0.553 5.109 4.556 -0.000 0.000 0.313 98 H C 0.043 175.389 175.328 0.029 0.000 1.023 98 H CA -0.667 55.403 56.048 0.036 0.000 1.218 98 H CB 0.822 30.596 29.762 0.019 0.000 1.403 98 H HN 0.405 nan 8.280 nan 0.000 0.477 99 A N 4.879 127.760 122.820 0.101 0.000 2.440 99 A HA 0.300 4.620 4.320 -0.000 0.000 0.251 99 A C -2.271 175.346 177.584 0.055 0.000 1.089 99 A CA -1.443 50.634 52.037 0.067 0.000 0.779 99 A CB -0.132 18.892 19.000 0.039 0.000 1.022 99 A HN 0.465 nan 8.150 nan 0.000 0.492 100 P HA 0.035 nan 4.420 nan 0.000 0.262 100 P C 0.963 178.257 177.300 -0.011 0.000 1.182 100 P CA 0.607 63.703 63.100 -0.007 0.000 0.761 100 P CB 0.560 32.226 31.700 -0.057 0.000 0.795 101 T N -0.102 114.444 114.554 -0.013 0.000 3.065 101 T HA 0.254 4.604 4.350 -0.000 0.000 0.252 101 T C 1.012 175.701 174.700 -0.019 0.000 1.099 101 T CA 0.722 62.816 62.100 -0.011 0.000 1.063 101 T CB -0.109 68.756 68.868 -0.006 0.000 0.948 101 T HN 0.420 nan 8.240 nan 0.000 0.506 102 G N 0.382 109.163 108.800 -0.032 0.000 3.340 102 G HA2 0.419 4.379 3.960 -0.000 0.000 0.176 102 G HA3 0.419 4.379 3.960 -0.000 0.000 0.176 102 G C -1.532 173.330 174.900 -0.064 0.000 1.103 102 G CA -0.351 44.728 45.100 -0.035 0.000 0.779 102 G HN 0.219 nan 8.290 nan 0.000 0.673 103 D N 1.406 121.768 120.400 -0.065 0.000 2.347 103 D HA 0.325 4.965 4.640 -0.000 0.000 0.235 103 D C -1.114 175.092 176.300 -0.158 0.000 1.149 103 D CA -2.055 51.882 54.000 -0.105 0.000 0.850 103 D CB 2.005 42.775 40.800 -0.050 0.000 1.061 103 D HN -0.074 nan 8.370 nan 0.000 0.487 104 P HA -0.174 nan 4.420 nan 0.000 0.216 104 P C 1.757 178.884 177.300 -0.289 0.000 1.150 104 P CA 0.824 63.672 63.100 -0.419 0.000 0.837 104 P CB 0.295 31.405 31.700 -0.983 0.000 0.786 105 M N -0.081 119.337 119.600 -0.304 0.000 2.080 105 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 105 M C 2.234 178.611 176.300 0.129 0.000 1.068 105 M CA 1.833 57.079 55.300 -0.089 0.000 1.109 105 M CB -1.362 31.170 32.600 -0.113 0.000 1.342 105 M HN -0.005 nan 8.290 nan 0.000 0.405 106 K N -0.205 120.253 120.400 0.095 0.000 2.137 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 106 K C 1.234 177.913 176.600 0.132 0.000 1.052 106 K CA 0.873 57.241 56.287 0.136 0.000 0.961 106 K CB 0.209 32.755 32.500 0.077 0.000 0.741 106 K HN 0.221 nan 8.250 nan 0.000 0.452 107 D N -0.365 120.081 120.400 0.077 0.000 2.347 107 D HA 0.013 4.653 4.640 -0.000 0.000 0.213 107 D C 0.537 176.904 176.300 0.113 0.000 0.985 107 D CA 0.891 54.938 54.000 0.079 0.000 0.879 107 D CB 0.407 41.212 40.800 0.008 0.000 0.919 107 D HN 0.393 nan 8.370 nan 0.000 0.526 108 G N 1.230 110.122 108.800 0.153 0.000 2.324 108 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.292 108 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.292 108 G C 0.300 175.185 174.900 -0.024 0.000 1.079 108 G CA 0.461 45.670 45.100 0.181 0.000 1.026 108 G HN 0.366 nan 8.290 nan 0.000 0.506 109 V N -2.407 117.506 119.914 -0.002 0.000 3.019 109 V HA 1.026 5.146 4.120 -0.000 0.000 0.317 109 V C 1.471 177.615 176.094 0.083 0.000 1.094 109 V CA 0.148 62.441 62.300 -0.012 0.000 1.000 109 V CB 1.327 33.134 31.823 -0.026 0.000 1.060 109 V HN 2.348 nan 8.190 nan 0.000 0.443 110 G N 2.026 110.872 108.800 0.076 0.000 2.527 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.268 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.268 110 G C -1.022 173.934 174.900 0.093 0.000 1.175 110 G CA 0.238 45.412 45.100 0.123 0.000 0.962 110 G HN 0.947 nan 8.290 nan 0.000 0.560 111 P HA 0.129 nan 4.420 nan 0.000 0.231 111 P C 1.106 178.453 177.300 0.078 0.000 1.158 111 P CA 2.122 65.236 63.100 0.023 0.000 0.763 111 P CB -0.194 31.449 31.700 -0.096 0.000 0.805 112 A N -0.828 122.092 122.820 0.166 0.000 2.345 112 A HA 0.236 4.556 4.320 -0.000 0.000 0.225 112 A C 1.022 178.707 177.584 0.167 0.000 1.243 112 A CA -0.093 52.040 52.037 0.159 0.000 0.875 112 A CB -0.469 18.635 19.000 0.173 0.000 0.929 112 A HN 0.070 nan 8.150 nan 0.000 0.502 113 S N 1.737 117.494 115.700 0.096 0.000 2.558 113 S HA 0.256 4.726 4.470 -0.000 0.000 0.288 113 S C -0.134 174.547 174.600 0.136 0.000 1.318 113 S CA 0.148 58.360 58.200 0.019 0.000 1.056 113 S CB 0.029 63.206 63.200 -0.038 0.000 0.853 113 S HN 0.637 nan 8.310 nan 0.000 0.505 114 W N 1.772 123.087 121.300 0.024 0.000 2.882 114 W HA 0.716 5.376 4.660 -0.000 0.000 0.345 114 W C -1.049 175.475 176.519 0.009 0.000 1.125 114 W CA -1.263 56.093 57.345 0.019 0.000 1.167 114 W CB 0.587 30.060 29.460 0.022 0.000 1.431 114 W HN 0.499 nan 8.180 nan 0.000 0.543 115 V N 1.236 121.328 119.914 0.297 0.000 2.581 115 V HA 0.763 4.883 4.120 -0.000 0.000 0.303 115 V C 0.302 176.642 176.094 0.409 0.000 1.041 115 V CA -0.545 61.858 62.300 0.171 0.000 0.907 115 V CB 1.177 33.037 31.823 0.061 0.000 0.994 115 V HN 0.935 nan 8.190 nan 0.000 0.442 116 A N 6.278 129.299 122.820 0.335 0.000 3.092 116 A HA 0.263 4.583 4.320 -0.000 0.000 0.278 116 A C 0.854 178.548 177.584 0.183 0.000 1.956 116 A CA 0.023 52.278 52.037 0.364 0.000 1.501 116 A CB -1.079 18.078 19.000 0.262 0.000 0.977 116 A HN 0.897 nan 8.150 nan 0.000 0.607 117 R N 0.548 121.145 120.500 0.161 0.000 2.726 117 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 117 R C 0.108 176.445 176.300 0.063 0.000 1.097 117 R CA -0.621 55.532 56.100 0.088 0.000 1.198 117 R CB 0.579 30.922 30.300 0.073 0.000 1.114 117 R HN 0.608 nan 8.270 nan 0.000 0.550 118 R N 0.864 121.389 120.500 0.042 0.000 2.640 118 R HA -0.092 4.248 4.340 -0.000 0.000 0.270 118 R C 0.095 176.405 176.300 0.017 0.000 1.024 118 R CA 0.203 56.321 56.100 0.030 0.000 1.085 118 R CB 0.191 30.506 30.300 0.026 0.000 0.963 118 R HN 0.499 nan 8.270 nan 0.000 0.426 119 D N 2.945 123.350 120.400 0.008 0.000 2.870 119 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 119 D C -0.696 175.600 176.300 -0.006 0.000 1.234 119 D CA 0.199 54.193 54.000 -0.010 0.000 0.844 119 D CB 0.068 40.858 40.800 -0.017 0.000 1.051 119 D HN 0.120 nan 8.370 nan 0.000 0.469 120 L N 1.168 122.393 121.223 0.004 0.000 2.323 120 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 120 L C -2.158 174.719 176.870 0.012 0.000 1.012 120 L CA -2.059 52.785 54.840 0.008 0.000 0.820 120 L CB 1.592 43.661 42.059 0.016 0.000 1.334 120 L HN -0.085 nan 8.230 nan 0.000 0.427 121 P HA 0.137 nan 4.420 nan 0.000 0.276 121 P C -0.537 176.785 177.300 0.037 0.000 1.252 121 P CA -0.501 62.617 63.100 0.030 0.000 0.802 121 P CB 1.050 32.773 31.700 0.039 0.000 1.035 122 E N 0.557 120.787 120.200 0.049 0.000 2.338 122 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 122 E C -0.585 176.045 176.600 0.049 0.000 1.029 122 E CA -0.376 56.056 56.400 0.054 0.000 0.872 122 E CB 0.222 29.958 29.700 0.059 0.000 1.015 122 E HN 0.332 nan 8.360 nan 0.000 0.417 123 L N 3.652 124.907 121.223 0.053 0.000 2.334 123 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 123 L C 0.290 177.197 176.870 0.062 0.000 1.036 123 L CA -1.091 53.750 54.840 0.001 0.000 0.807 123 L CB 1.222 43.185 42.059 -0.160 0.000 1.231 123 L HN 0.653 nan 8.230 nan 0.000 0.438 124 D N 1.029 121.455 120.400 0.044 0.000 2.398 124 D HA 0.099 4.739 4.640 -0.000 0.000 0.264 124 D C 1.293 177.656 176.300 0.106 0.000 1.263 124 D CA -0.084 53.970 54.000 0.091 0.000 1.037 124 D CB 0.422 41.307 40.800 0.142 0.000 1.101 124 D HN 0.544 nan 8.370 nan 0.000 0.551 125 G N -1.781 107.030 108.800 0.019 0.000 2.422 125 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 125 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 125 G C 1.223 176.054 174.900 -0.115 0.000 1.146 125 G CA 0.636 45.682 45.100 -0.091 0.000 0.769 125 G HN 0.609 nan 8.290 nan 0.000 0.547 126 H N 0.020 119.108 119.070 0.030 0.000 2.535 126 H HA 0.171 4.727 4.556 -0.000 0.000 0.273 126 H C 2.159 177.257 175.328 -0.384 0.000 0.983 126 H CA 0.886 56.882 56.048 -0.088 0.000 1.238 126 H CB 0.525 30.281 29.762 -0.009 0.000 1.412 126 H HN 0.495 nan 8.280 nan 0.000 0.562 127 G N 0.704 109.245 108.800 -0.432 0.000 2.183 127 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.168 127 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.168 127 G C -0.201 174.352 174.900 -0.580 0.000 1.008 127 G CA -0.486 44.167 45.100 -0.746 0.000 0.677 127 G HN 0.395 nan 8.290 nan 0.000 0.498 128 H N 0.708 119.728 119.070 -0.084 0.000 2.482 128 H HA 0.401 4.957 4.556 -0.000 0.000 0.344 128 H C 0.474 175.775 175.328 -0.045 0.000 1.151 128 H CA -0.816 55.202 56.048 -0.050 0.000 1.300 128 H CB 0.584 30.340 29.762 -0.010 0.000 1.494 128 H HN 0.089 nan 8.280 nan 0.000 0.542 129 N N 1.668 120.416 118.700 0.080 0.000 2.294 129 N HA -0.111 4.629 4.740 -0.000 0.000 0.263 129 N C 1.351 176.894 175.510 0.055 0.000 1.281 129 N CA 0.325 53.403 53.050 0.046 0.000 0.846 129 N CB 0.885 39.392 38.487 0.033 0.000 1.061 129 N HN 0.619 nan 8.380 nan 0.000 0.478 130 K N 2.603 123.038 120.400 0.057 0.000 2.057 130 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 130 K C 0.072 176.699 176.600 0.047 0.000 1.050 130 K CA 0.936 57.258 56.287 0.059 0.000 0.935 130 K CB 0.183 32.724 32.500 0.069 0.000 0.715 130 K HN 0.537 nan 8.250 nan 0.000 0.439 131 I N 2.275 122.898 120.570 0.089 0.000 2.355 131 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 131 I C -0.734 175.443 176.117 0.100 0.000 0.999 131 I CA -0.661 60.724 61.300 0.143 0.000 1.163 131 I CB 1.742 39.922 38.000 0.300 0.000 1.316 131 I HN 0.011 nan 8.210 nan 0.000 0.454 132 K N 7.297 127.652 120.400 -0.076 0.000 2.267 132 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 132 K C -2.559 173.670 176.600 -0.618 0.000 0.954 132 K CA -1.766 54.323 56.287 -0.330 0.000 0.824 132 K CB 1.982 34.302 32.500 -0.299 0.000 1.167 132 K HN 0.234 nan 8.250 nan 0.000 0.431 133 P HA -0.021 nan 4.420 nan 0.000 0.269 133 P C 0.072 177.062 177.300 -0.517 0.000 1.215 133 P CA 0.073 62.444 63.100 -1.215 0.000 0.780 133 P CB 0.681 31.585 31.700 -1.327 0.000 0.898 134 M N 2.050 121.470 119.600 -0.301 0.000 2.319 134 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 134 M C 2.062 178.311 176.300 -0.086 0.000 1.068 134 M CA 1.601 56.824 55.300 -0.128 0.000 1.118 134 M CB -0.281 32.313 32.600 -0.011 0.000 1.395 134 M HN 0.303 nan 8.290 nan 0.000 0.435 135 K N 0.012 120.340 120.400 -0.119 0.000 2.063 135 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 135 K C 1.396 177.941 176.600 -0.092 0.000 1.048 135 K CA 1.775 58.013 56.287 -0.082 0.000 0.928 135 K CB -0.569 31.882 32.500 -0.083 0.000 0.713 135 K HN 0.294 nan 8.250 nan 0.000 0.442 136 A N 0.701 123.427 122.820 -0.156 0.000 2.278 136 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 136 A C 0.764 178.275 177.584 -0.122 0.000 1.213 136 A CA 0.139 52.092 52.037 -0.140 0.000 0.840 136 A CB -0.057 18.832 19.000 -0.186 0.000 0.866 136 A HN 0.430 nan 8.150 nan 0.000 0.489 137 A N 0.750 123.510 122.820 -0.100 0.000 2.444 137 A HA 0.639 4.959 4.320 -0.000 0.000 0.332 137 A C 0.541 178.208 177.584 0.137 0.000 1.430 137 A CA 0.103 52.112 52.037 -0.046 0.000 0.975 137 A CB -0.419 18.469 19.000 -0.187 0.000 1.147 137 A HN 0.999 nan 8.150 nan 0.000 0.524 138 A N 2.026 124.913 122.820 0.112 0.000 2.473 138 A HA 0.492 4.812 4.320 -0.000 0.000 0.282 138 A C 1.505 179.179 177.584 0.150 0.000 1.163 138 A CA 0.724 52.819 52.037 0.097 0.000 0.827 138 A CB -0.846 18.173 19.000 0.033 0.000 1.098 138 A HN 2.498 nan 8.150 nan 0.000 0.515 139 G N 1.671 110.544 108.800 0.123 0.000 2.201 139 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.212 139 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.212 139 G C -0.011 174.922 174.900 0.054 0.000 0.994 139 G CA -0.123 45.010 45.100 0.056 0.000 0.644 139 G HN 0.587 nan 8.290 nan 0.000 0.508 140 F N 3.699 123.696 119.950 0.078 0.000 2.427 140 F HA 0.618 5.145 4.527 0.000 0.000 0.352 140 F C 1.127 176.985 175.800 0.096 0.000 1.100 140 F CA 0.257 58.277 58.000 0.034 0.000 1.191 140 F CB 0.768 39.755 39.000 -0.021 0.000 1.128 140 F HN 0.374 nan 8.300 nan 0.000 0.533 141 H N 0.811 119.925 119.070 0.073 0.000 2.996 141 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 141 H C -1.206 174.159 175.328 0.061 0.000 1.185 141 H CA -1.247 54.835 56.048 0.057 0.000 1.160 141 H CB 0.477 30.244 29.762 0.008 0.000 1.820 141 H HN 0.255 nan 8.280 nan 0.000 0.547 142 V N 2.978 122.952 119.914 0.101 0.000 2.452 142 V HA -0.062 4.058 4.120 -0.000 0.000 0.286 142 V C 1.296 177.436 176.094 0.077 0.000 0.995 142 V CA 1.167 63.503 62.300 0.060 0.000 1.116 142 V CB 0.331 32.201 31.823 0.078 0.000 0.954 142 V HN 0.908 nan 8.190 nan 0.000 0.473 143 S N 2.797 118.500 115.700 0.005 0.000 2.539 143 S HA 0.682 5.152 4.470 -0.000 0.000 0.221 143 S C 0.331 174.953 174.600 0.037 0.000 0.987 143 S CA 0.245 58.468 58.200 0.040 0.000 0.929 143 S CB 0.589 63.758 63.200 -0.052 0.000 0.832 143 S HN 1.266 nan 8.310 nan 0.000 0.492 144 A N -0.153 122.685 122.820 0.029 0.000 2.567 144 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 144 A C 0.234 177.835 177.584 0.028 0.000 1.048 144 A CA -0.176 51.877 52.037 0.027 0.000 0.661 144 A CB 0.231 19.242 19.000 0.019 0.000 1.288 144 A HN 1.760 nan 8.150 nan 0.000 0.424 145 G N 0.088 108.904 108.800 0.026 0.000 2.819 145 G HA2 0.275 4.235 3.960 -0.000 0.000 0.682 145 G HA3 0.275 4.235 3.960 -0.000 0.000 0.682 145 G C -0.215 174.704 174.900 0.031 0.000 1.481 145 G CA 0.197 45.313 45.100 0.026 0.000 0.904 145 G HN 2.002 nan 8.290 nan 0.000 0.563 146 K N 0.615 121.034 120.400 0.031 0.000 2.453 146 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 146 K C 0.748 177.373 176.600 0.041 0.000 1.045 146 K CA 0.085 56.393 56.287 0.034 0.000 1.059 146 K CB 0.283 32.803 32.500 0.033 0.000 0.901 146 K HN 0.638 nan 8.250 nan 0.000 0.475 147 N N 6.298 125.024 118.700 0.044 0.000 2.431 147 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 147 N C -1.835 173.706 175.510 0.051 0.000 1.184 147 N CA -1.729 51.351 53.050 0.051 0.000 0.943 147 N CB 0.950 39.468 38.487 0.052 0.000 1.080 147 N HN 0.480 nan 8.380 nan 0.000 0.477 148 P HA 0.032 nan 4.420 nan 0.000 0.231 148 P C 0.476 177.813 177.300 0.062 0.000 1.168 148 P CA 0.421 63.557 63.100 0.061 0.000 0.779 148 P CB 0.409 32.150 31.700 0.069 0.000 0.844 149 I N 0.705 121.314 120.570 0.065 0.000 2.662 149 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 149 I C 1.548 177.695 176.117 0.050 0.000 1.161 149 I CA 1.283 62.621 61.300 0.064 0.000 1.415 149 I CB -0.461 37.578 38.000 0.065 0.000 1.385 149 I HN 0.185 nan 8.210 nan 0.000 0.552 150 G N 4.906 113.734 108.800 0.047 0.000 2.195 150 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.224 150 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.224 150 G C -0.213 174.706 174.900 0.031 0.000 0.990 150 G CA -0.698 44.423 45.100 0.036 0.000 0.639 150 G HN 0.379 nan 8.290 nan 0.000 0.514 151 L N 3.163 124.408 121.223 0.037 0.000 2.349 151 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 151 L C -1.346 175.540 176.870 0.027 0.000 1.115 151 L CA -2.288 52.572 54.840 0.034 0.000 0.820 151 L CB 0.616 42.700 42.059 0.043 0.000 1.135 151 L HN 0.001 nan 8.230 nan 0.000 0.445 152 P HA 0.073 nan 4.420 nan 0.000 0.269 152 P C -1.005 176.295 177.300 -0.001 0.000 1.209 152 P CA -0.128 62.971 63.100 -0.002 0.000 0.776 152 P CB 0.884 32.581 31.700 -0.005 0.000 0.876 153 V N 3.839 123.730 119.914 -0.038 0.000 2.448 153 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 153 V C 0.688 176.707 176.094 -0.125 0.000 1.025 153 V CA -0.629 61.645 62.300 -0.044 0.000 0.859 153 V CB 1.321 33.131 31.823 -0.021 0.000 0.988 153 V HN 0.532 nan 8.190 nan 0.000 0.431 154 R N 2.317 122.772 120.500 -0.075 0.000 2.532 154 R HA 0.701 5.041 4.340 -0.000 0.000 0.295 154 R C 0.363 176.559 176.300 -0.173 0.000 0.968 154 R CA -0.198 55.844 56.100 -0.097 0.000 0.916 154 R CB 1.760 32.091 30.300 0.053 0.000 1.124 154 R HN 0.901 nan 8.270 nan 0.000 0.463 155 G N 0.451 109.185 108.800 -0.109 0.000 2.537 155 G HA2 0.160 4.120 3.960 -0.000 0.000 0.297 155 G HA3 0.160 4.120 3.960 -0.000 0.000 0.297 155 G C 0.906 175.774 174.900 -0.053 0.000 1.310 155 G CA -0.312 44.797 45.100 0.016 0.000 1.027 155 G HN 0.934 nan 8.290 nan 0.000 0.505 156 C N -0.835 118.485 119.300 0.033 0.000 2.464 156 C HA 0.143 4.603 4.460 -0.000 0.000 0.278 156 C C 0.752 175.808 174.990 0.110 0.000 1.375 156 C CA 0.247 59.322 59.018 0.095 0.000 1.761 156 C CB -1.047 26.743 27.740 0.084 0.000 1.944 156 C HN 0.628 nan 8.230 nan 0.000 0.509 157 D N 1.974 122.425 120.400 0.085 0.000 2.350 157 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 157 D C 0.253 176.597 176.300 0.072 0.000 1.119 157 D CA -0.501 53.542 54.000 0.072 0.000 0.886 157 D CB 0.624 41.459 40.800 0.058 0.000 1.195 157 D HN 0.499 nan 8.370 nan 0.000 0.437 158 L N 1.233 122.500 121.223 0.073 0.000 2.930 158 L HA 0.065 4.405 4.340 -0.000 0.000 0.250 158 L C 0.671 177.568 176.870 0.044 0.000 1.320 158 L CA 0.095 54.986 54.840 0.084 0.000 1.163 158 L CB -0.646 41.460 42.059 0.078 0.000 1.542 158 L HN 0.226 nan 8.230 nan 0.000 0.428 159 E N 0.551 120.762 120.200 0.018 0.000 2.227 159 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 159 E C -0.082 176.480 176.600 -0.063 0.000 0.990 159 E CA -0.757 55.633 56.400 -0.017 0.000 0.856 159 E CB 2.547 32.234 29.700 -0.021 0.000 1.159 159 E HN 0.122 nan 8.360 nan 0.000 0.401 160 I N 1.345 121.868 120.570 -0.079 0.000 2.474 160 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 160 I C 1.014 176.999 176.117 -0.220 0.000 1.048 160 I CA 0.100 61.322 61.300 -0.131 0.000 1.383 160 I CB 1.210 39.159 38.000 -0.084 0.000 1.412 160 I HN 0.572 nan 8.210 nan 0.000 0.531 161 A N 4.430 127.014 122.820 -0.393 0.000 2.055 161 A HA 0.633 4.953 4.320 -0.000 0.000 0.205 161 A C 0.867 178.226 177.584 -0.375 0.000 1.235 161 A CA 0.704 52.401 52.037 -0.566 0.000 0.822 161 A CB 0.263 18.370 19.000 -1.489 0.000 0.903 161 A HN 0.840 nan 8.150 nan 0.000 0.473 162 G N -0.637 107.993 108.800 -0.284 0.000 2.578 162 G HA2 0.498 4.458 3.960 -0.000 0.000 0.302 162 G HA3 0.498 4.458 3.960 -0.000 0.000 0.302 162 G C -1.492 173.364 174.900 -0.073 0.000 1.243 162 G CA 0.039 45.056 45.100 -0.137 0.000 0.843 162 G HN 0.653 nan 8.290 nan 0.000 0.486 163 K N -1.016 119.371 120.400 -0.022 0.000 2.546 163 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 163 K C -1.390 175.231 176.600 0.034 0.000 0.937 163 K CA -0.810 55.480 56.287 0.005 0.000 0.833 163 K CB 2.274 34.775 32.500 0.003 0.000 1.378 163 K HN 0.436 nan 8.250 nan 0.000 0.432 164 V N 3.628 123.570 119.914 0.048 0.000 2.470 164 V HA 0.069 4.189 4.120 -0.000 0.000 0.276 164 V C 1.083 177.220 176.094 0.072 0.000 1.040 164 V CA -0.167 62.176 62.300 0.072 0.000 1.008 164 V CB 0.833 32.704 31.823 0.079 0.000 0.990 164 V HN 0.734 nan 8.190 nan 0.000 0.477 165 V N -0.175 119.792 119.914 0.089 0.000 3.661 165 V HA 0.499 4.619 4.120 -0.000 0.000 0.271 165 V C 0.223 176.377 176.094 0.100 0.000 1.315 165 V CA 0.469 62.818 62.300 0.082 0.000 1.072 165 V CB 0.475 32.344 31.823 0.077 0.000 0.830 165 V HN 0.801 nan 8.190 nan 0.000 0.443 166 D N -0.991 119.493 120.400 0.141 0.000 2.742 166 D HA 0.448 5.088 4.640 -0.000 0.000 0.262 166 D C -1.610 174.827 176.300 0.229 0.000 1.240 166 D CA -0.419 53.672 54.000 0.153 0.000 0.752 166 D CB 1.994 42.873 40.800 0.132 0.000 1.290 166 D HN 0.137 nan 8.370 nan 0.000 0.420 167 I N 1.708 122.392 120.570 0.189 0.000 2.339 167 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 167 I C -0.538 175.733 176.117 0.256 0.000 0.994 167 I CA -0.722 60.718 61.300 0.233 0.000 1.191 167 I CB 1.104 39.190 38.000 0.143 0.000 1.343 167 I HN 0.187 nan 8.210 nan 0.000 0.458 168 W N 6.991 128.343 121.300 0.087 0.000 2.322 168 W HA 0.483 5.142 4.660 -0.000 0.000 0.307 168 W C -0.042 176.516 176.519 0.064 0.000 1.220 168 W CA -0.608 56.787 57.345 0.083 0.000 1.210 168 W CB 1.129 30.683 29.460 0.156 0.000 1.223 168 W HN 0.176 nan 8.180 nan 0.000 0.511 169 V N 1.046 121.022 119.914 0.105 0.000 2.667 169 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 169 V C -0.326 175.741 176.094 -0.045 0.000 1.048 169 V CA -1.030 61.263 62.300 -0.011 0.000 0.928 169 V CB 2.024 33.738 31.823 -0.181 0.000 1.004 169 V HN 0.468 nan 8.190 nan 0.000 0.444 170 D N 2.515 122.902 120.400 -0.022 0.000 2.336 170 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 170 D C 0.882 177.126 176.300 -0.093 0.000 1.213 170 D CA 0.137 54.125 54.000 -0.019 0.000 0.870 170 D CB 1.446 42.257 40.800 0.018 0.000 1.076 170 D HN 0.617 nan 8.370 nan 0.000 0.483 171 I N 6.139 126.619 120.570 -0.149 0.000 2.233 171 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 171 I C -0.837 175.331 176.117 0.084 0.000 1.093 171 I CA 0.676 61.858 61.300 -0.197 0.000 1.380 171 I CB -0.689 37.181 38.000 -0.217 0.000 1.067 171 I HN 0.420 nan 8.210 nan 0.000 0.413 172 P HA -0.120 nan 4.420 nan 0.000 0.217 172 P C 1.272 178.637 177.300 0.108 0.000 1.151 172 P CA 1.171 64.345 63.100 0.124 0.000 0.828 172 P CB 0.043 31.806 31.700 0.105 0.000 0.788 173 E N -0.570 119.679 120.200 0.081 0.000 2.358 173 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 173 E C 0.339 176.996 176.600 0.094 0.000 1.010 173 E CA 0.260 56.702 56.400 0.069 0.000 0.856 173 E CB -0.542 29.183 29.700 0.043 0.000 0.795 173 E HN 0.336 nan 8.360 nan 0.000 0.504 174 Q N -0.328 119.561 119.800 0.148 0.000 2.454 174 Q HA -0.207 4.133 4.340 -0.000 0.000 0.341 174 Q C -0.322 175.765 176.000 0.145 0.000 1.437 174 Q CA 0.621 56.574 55.803 0.250 0.000 0.935 174 Q CB -1.536 27.337 28.738 0.224 0.000 1.164 174 Q HN 0.275 nan 8.270 nan 0.000 0.373 175 M N -0.215 119.438 119.600 0.087 0.000 2.421 175 M HA 0.550 5.030 4.480 -0.000 0.000 0.287 175 M C -1.181 175.138 176.300 0.033 0.000 1.183 175 M CA -0.363 54.966 55.300 0.049 0.000 0.916 175 M CB 1.971 34.587 32.600 0.026 0.000 1.701 175 M HN 0.239 nan 8.290 nan 0.000 0.470 176 A N 4.092 126.932 122.820 0.033 0.000 2.395 176 A HA 0.388 4.708 4.320 -0.000 0.000 0.286 176 A C 0.451 178.025 177.584 -0.017 0.000 1.193 176 A CA -0.167 51.893 52.037 0.038 0.000 0.852 176 A CB 0.084 19.114 19.000 0.049 0.000 1.118 176 A HN 1.022 nan 8.150 nan 0.000 0.524 177 R N 1.556 122.042 120.500 -0.023 0.000 2.146 177 R HA 0.222 4.562 4.340 -0.000 0.000 0.206 177 R C -0.720 175.258 176.300 -0.537 0.000 1.049 177 R CA 0.804 56.740 56.100 -0.274 0.000 1.029 177 R CB 0.247 30.392 30.300 -0.259 0.000 0.949 177 R HN 0.666 nan 8.270 nan 0.000 0.471 178 F N 0.255 120.249 119.950 0.073 0.000 2.603 178 F HA 0.459 4.986 4.527 0.000 0.000 0.317 178 F C -0.338 175.505 175.800 0.071 0.000 1.066 178 F CA -1.048 56.959 58.000 0.012 0.000 0.941 178 F CB 1.503 40.419 39.000 -0.140 0.000 1.291 178 F HN -0.290 nan 8.300 nan 0.000 0.472 179 L N 1.437 122.803 121.223 0.238 0.000 2.307 179 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 179 L C -0.288 176.661 176.870 0.131 0.000 1.023 179 L CA -0.635 54.321 54.840 0.194 0.000 0.810 179 L CB 1.725 43.868 42.059 0.141 0.000 1.231 179 L HN 0.640 nan 8.230 nan 0.000 0.423 180 E N 2.644 122.950 120.200 0.178 0.000 2.229 180 E HA 0.414 4.764 4.350 -0.000 0.000 0.283 180 E C -1.387 175.277 176.600 0.108 0.000 1.030 180 E CA -0.503 55.961 56.400 0.107 0.000 0.836 180 E CB 1.382 31.269 29.700 0.312 0.000 1.068 180 E HN 0.309 nan 8.360 nan 0.000 0.401 181 V N 4.438 124.394 119.914 0.070 0.000 2.604 181 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 181 V C -0.340 175.789 176.094 0.058 0.000 1.043 181 V CA -0.778 61.570 62.300 0.080 0.000 0.888 181 V CB 1.746 33.642 31.823 0.122 0.000 0.995 181 V HN 0.751 nan 8.190 nan 0.000 0.429 182 E N 3.852 124.077 120.200 0.042 0.000 2.156 182 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 182 E C -1.024 175.579 176.600 0.006 0.000 0.965 182 E CA -0.468 55.947 56.400 0.025 0.000 0.789 182 E CB 1.122 30.836 29.700 0.023 0.000 1.098 182 E HN 0.565 nan 8.360 nan 0.000 0.397 183 L N 3.708 124.935 121.223 0.005 0.000 2.472 183 L HA 0.322 4.662 4.340 -0.000 0.000 0.256 183 L C 1.543 178.404 176.870 -0.016 0.000 1.111 183 L CA -0.754 54.079 54.840 -0.011 0.000 0.800 183 L CB 0.455 42.520 42.059 0.011 0.000 1.286 183 L HN 0.599 nan 8.230 nan 0.000 0.479 184 K N 0.095 120.481 120.400 -0.023 0.000 2.103 184 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 184 K C 1.326 177.920 176.600 -0.009 0.000 1.048 184 K CA 1.914 58.190 56.287 -0.018 0.000 0.930 184 K CB -0.189 32.299 32.500 -0.019 0.000 0.716 184 K HN 0.542 nan 8.250 nan 0.000 0.444 185 D N -0.745 119.651 120.400 -0.006 0.000 2.191 185 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 185 D C 1.369 177.667 176.300 -0.004 0.000 1.007 185 D CA 2.258 56.255 54.000 -0.005 0.000 0.865 185 D CB -0.178 40.619 40.800 -0.005 0.000 0.929 185 D HN 0.485 nan 8.370 nan 0.000 0.447 186 G N -1.275 107.524 108.800 -0.002 0.000 2.213 186 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 186 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 186 G C 0.407 175.309 174.900 0.003 0.000 0.991 186 G CA 0.458 45.559 45.100 0.001 0.000 0.629 186 G HN 0.625 nan 8.290 nan 0.000 0.517 187 S N 0.497 116.197 115.700 -0.000 0.000 2.603 187 S HA 0.687 5.157 4.470 -0.000 0.000 0.268 187 S C 0.371 174.973 174.600 0.003 0.000 1.317 187 S CA 0.644 58.843 58.200 -0.003 0.000 1.012 187 S CB 1.752 64.944 63.200 -0.014 0.000 0.926 187 S HN 1.515 nan 8.310 nan 0.000 0.539 188 T N -0.365 114.189 114.554 0.000 0.000 2.950 188 T HA 0.781 5.131 4.350 -0.000 0.000 0.288 188 T C -0.542 174.136 174.700 -0.037 0.000 1.035 188 T CA -1.123 60.979 62.100 0.003 0.000 1.028 188 T CB 1.000 69.886 68.868 0.031 0.000 1.109 188 T HN 0.624 nan 8.240 nan 0.000 0.514 189 R N 0.293 120.768 120.500 -0.041 0.000 2.836 189 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 189 R C -1.006 175.196 176.300 -0.164 0.000 1.010 189 R CA -0.973 55.064 56.100 -0.104 0.000 0.930 189 R CB 1.676 31.950 30.300 -0.045 0.000 1.218 189 R HN 0.678 nan 8.270 nan 0.000 0.473 190 L N 2.806 123.864 121.223 -0.276 0.000 2.282 190 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 190 L C -0.179 176.646 176.870 -0.076 0.000 1.033 190 L CA -0.644 54.007 54.840 -0.315 0.000 0.807 190 L CB 0.889 42.496 42.059 -0.753 0.000 1.209 190 L HN 0.233 nan 8.230 nan 0.000 0.423 191 L N 5.042 126.308 121.223 0.070 0.000 2.329 191 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 191 L C -2.236 174.781 176.870 0.244 0.000 1.014 191 L CA -2.023 52.892 54.840 0.125 0.000 0.814 191 L CB 2.215 44.328 42.059 0.089 0.000 1.257 191 L HN 0.324 nan 8.230 nan 0.000 0.424 192 P HA 0.090 nan 4.420 nan 0.000 0.276 192 P C 0.455 177.697 177.300 -0.096 0.000 1.230 192 P CA -0.548 62.489 63.100 -0.105 0.000 0.776 192 P CB 1.049 32.673 31.700 -0.127 0.000 0.888 193 M N 2.546 122.047 119.600 -0.166 0.000 2.106 193 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 193 M C 1.648 177.914 176.300 -0.056 0.000 1.068 193 M CA 2.158 57.412 55.300 -0.077 0.000 1.100 193 M CB -1.631 30.915 32.600 -0.090 0.000 1.351 193 M HN 0.410 nan 8.290 nan 0.000 0.404 194 Q N -1.286 118.461 119.800 -0.087 0.000 2.437 194 Q HA -0.007 4.333 4.340 -0.000 0.000 0.210 194 Q C 1.113 177.095 176.000 -0.030 0.000 0.972 194 Q CA 0.861 56.630 55.803 -0.056 0.000 0.903 194 Q CB -0.047 28.649 28.738 -0.071 0.000 0.967 194 Q HN 0.378 nan 8.270 nan 0.000 0.486 195 M N -0.214 119.372 119.600 -0.023 0.000 2.412 195 M HA 0.236 4.716 4.480 -0.000 0.000 0.315 195 M C -0.339 175.970 176.300 0.015 0.000 1.092 195 M CA -0.057 55.239 55.300 -0.006 0.000 0.974 195 M CB 0.488 33.080 32.600 -0.013 0.000 1.437 195 M HN -0.053 nan 8.290 nan 0.000 0.524 196 V N -1.133 118.796 119.914 0.026 0.000 2.823 196 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 196 V C -0.789 175.343 176.094 0.062 0.000 1.072 196 V CA -1.032 61.300 62.300 0.053 0.000 0.937 196 V CB 2.754 34.614 31.823 0.061 0.000 1.013 196 V HN 0.169 nan 8.190 nan 0.000 0.430 197 K N 2.885 123.342 120.400 0.095 0.000 2.334 197 K HA 0.604 4.924 4.320 -0.000 0.000 0.265 197 K C -0.957 175.697 176.600 0.090 0.000 1.039 197 K CA -0.469 55.871 56.287 0.090 0.000 0.920 197 K CB 1.137 33.704 32.500 0.111 0.000 1.160 197 K HN 0.745 nan 8.250 nan 0.000 0.451 198 V N 6.195 126.148 119.914 0.065 0.000 2.397 198 V HA 0.073 4.193 4.120 -0.000 0.000 0.262 198 V C 0.361 176.486 176.094 0.052 0.000 1.047 198 V CA -0.069 62.267 62.300 0.060 0.000 1.003 198 V CB 0.121 31.973 31.823 0.050 0.000 1.037 198 V HN 0.749 nan 8.190 nan 0.000 0.480 199 Q N 2.739 122.573 119.800 0.057 0.000 2.293 199 Q HA 0.362 4.702 4.340 -0.000 0.000 0.216 199 Q C 1.290 177.312 176.000 0.037 0.000 1.003 199 Q CA -0.219 55.609 55.803 0.042 0.000 0.995 199 Q CB 0.984 29.748 28.738 0.043 0.000 1.172 199 Q HN 0.707 nan 8.270 nan 0.000 0.518 200 S N 0.392 116.109 115.700 0.028 0.000 2.406 200 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 200 S C 1.105 175.721 174.600 0.026 0.000 1.020 200 S CA 1.339 59.553 58.200 0.024 0.000 0.965 200 S CB -0.205 63.006 63.200 0.018 0.000 0.798 200 S HN 0.727 nan 8.310 nan 0.000 0.488 201 N N 1.623 120.340 118.700 0.028 0.000 2.181 201 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 201 N C 0.177 175.707 175.510 0.033 0.000 1.182 201 N CA -0.300 52.766 53.050 0.027 0.000 0.893 201 N CB 0.452 38.952 38.487 0.021 0.000 1.032 201 N HN 0.678 nan 8.380 nan 0.000 0.513 202 R N -1.411 119.115 120.500 0.044 0.000 2.728 202 R HA 0.552 4.892 4.340 -0.000 0.000 0.274 202 R C -2.035 174.308 176.300 0.073 0.000 1.030 202 R CA -0.828 55.306 56.100 0.056 0.000 0.876 202 R CB 0.898 31.240 30.300 0.069 0.000 1.259 202 R HN -0.201 nan 8.270 nan 0.000 0.468 203 V N 1.442 121.403 119.914 0.078 0.000 2.417 203 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 203 V C -0.815 175.352 176.094 0.121 0.000 1.024 203 V CA -0.635 61.722 62.300 0.096 0.000 0.861 203 V CB 1.080 32.952 31.823 0.082 0.000 0.985 203 V HN 0.734 nan 8.190 nan 0.000 0.436 204 H N 3.524 122.629 119.070 0.057 0.000 2.463 204 H HA 0.705 5.261 4.556 0.000 0.000 0.332 204 H C -0.925 174.456 175.328 0.088 0.000 1.127 204 H CA -0.407 55.681 56.048 0.067 0.000 1.238 204 H CB 1.801 31.591 29.762 0.047 0.000 1.478 204 H HN 0.400 nan 8.280 nan 0.000 0.499 205 V N 6.523 126.188 119.914 -0.415 0.000 2.325 205 V HA 0.075 4.195 4.120 -0.000 0.000 0.280 205 V C 1.058 177.037 176.094 -0.192 0.000 1.016 205 V CA -0.689 61.526 62.300 -0.141 0.000 0.818 205 V CB 1.022 32.889 31.823 0.073 0.000 1.019 205 V HN 0.953 nan 8.190 nan 0.000 0.434 206 N N 4.170 122.872 118.700 0.005 0.000 2.216 206 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 206 N C 1.813 177.336 175.510 0.022 0.000 1.017 206 N CA 1.482 54.581 53.050 0.082 0.000 0.861 206 N CB 0.364 38.928 38.487 0.129 0.000 0.986 206 N HN 0.727 nan 8.380 nan 0.000 0.428 207 A N 0.689 123.501 122.820 -0.013 0.000 1.972 207 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 207 A C 0.694 178.238 177.584 -0.067 0.000 1.169 207 A CA 0.821 52.829 52.037 -0.047 0.000 0.635 207 A CB -0.052 18.907 19.000 -0.068 0.000 0.810 207 A HN 0.269 nan 8.150 nan 0.000 0.446 208 L N -0.212 120.968 121.223 -0.073 0.000 2.362 208 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 208 L C 0.482 177.412 176.870 0.099 0.000 1.002 208 L CA -0.372 54.420 54.840 -0.079 0.000 0.818 208 L CB 1.709 43.553 42.059 -0.358 0.000 1.298 208 L HN 0.278 nan 8.230 nan 0.000 0.420 209 S N -0.051 115.730 115.700 0.134 0.000 2.672 209 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 209 S C 1.206 176.024 174.600 0.364 0.000 1.207 209 S CA 0.034 58.353 58.200 0.199 0.000 1.002 209 S CB 1.125 64.395 63.200 0.117 0.000 0.998 209 S HN 0.651 nan 8.310 nan 0.000 0.542 210 S N 0.785 116.626 115.700 0.235 0.000 2.370 210 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 210 S C 1.365 176.097 174.600 0.219 0.000 1.033 210 S CA 1.335 59.607 58.200 0.120 0.000 1.011 210 S CB -1.028 62.136 63.200 -0.060 0.000 0.852 210 S HN 0.919 nan 8.310 nan 0.000 0.457 211 D N 1.534 122.034 120.400 0.167 0.000 2.378 211 D HA -0.061 4.580 4.640 -0.000 0.000 0.222 211 D C 1.578 177.991 176.300 0.187 0.000 0.980 211 D CA 0.518 54.603 54.000 0.141 0.000 0.907 211 D CB -0.285 40.571 40.800 0.092 0.000 0.899 211 D HN 0.464 nan 8.370 nan 0.000 0.527 212 L N -1.071 120.311 121.223 0.265 0.000 2.616 212 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 212 L C 1.526 178.551 176.870 0.259 0.000 1.110 212 L CA -0.239 54.745 54.840 0.240 0.000 0.884 212 L CB -0.151 42.002 42.059 0.158 0.000 1.115 212 L HN -0.175 nan 8.230 nan 0.000 0.481 213 F N 0.907 120.911 119.950 0.089 0.000 2.234 213 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 213 F C 2.594 178.387 175.800 -0.011 0.000 1.087 213 F CA 1.144 59.175 58.000 0.051 0.000 1.340 213 F CB -0.482 38.531 39.000 0.022 0.000 1.031 213 F HN 0.047 nan 8.300 nan 0.000 0.500 214 A N -0.000 122.923 122.820 0.172 0.000 1.972 214 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 214 A C 2.519 180.076 177.584 -0.044 0.000 1.169 214 A CA 1.682 53.750 52.037 0.052 0.000 0.635 214 A CB -1.471 17.558 19.000 0.049 0.000 0.810 214 A HN 0.386 nan 8.150 nan 0.000 0.446 215 G N -0.494 108.273 108.800 -0.055 0.000 2.572 215 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 215 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 215 G C 0.677 175.170 174.900 -0.677 0.000 1.133 215 G CA -0.064 44.915 45.100 -0.201 0.000 0.791 215 G HN 0.480 nan 8.290 nan 0.000 0.538 216 I N 1.984 122.116 120.570 -0.730 0.000 2.826 216 I HA 0.020 4.190 4.170 -0.000 0.000 0.295 216 I C -1.932 173.861 176.117 -0.540 0.000 1.213 216 I CA -1.326 59.461 61.300 -0.856 0.000 1.436 216 I CB 0.580 38.351 38.000 -0.382 0.000 1.348 216 I HN -0.063 nan 8.210 nan 0.000 0.570 217 P HA -0.025 nan 4.420 nan 0.000 0.261 217 P C -0.262 176.867 177.300 -0.286 0.000 1.183 217 P CA 0.139 63.031 63.100 -0.347 0.000 0.761 217 P CB 0.248 31.747 31.700 -0.336 0.000 0.785 218 T N 1.582 115.996 114.554 -0.234 0.000 2.913 218 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 218 T C 0.570 175.150 174.700 -0.200 0.000 1.008 218 T CA -0.900 61.081 62.100 -0.199 0.000 1.067 218 T CB 0.550 69.330 68.868 -0.146 0.000 0.996 218 T HN 0.300 nan 8.240 nan 0.000 0.513 219 I N -0.202 120.251 120.570 -0.195 0.000 2.488 219 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 219 I C 0.977 177.028 176.117 -0.109 0.000 0.984 219 I CA -1.300 59.895 61.300 -0.175 0.000 1.250 219 I CB 1.566 39.437 38.000 -0.216 0.000 1.389 219 I HN 0.841 nan 8.210 nan 0.000 0.488 220 K N 2.664 123.011 120.400 -0.089 0.000 2.426 220 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 220 K C 0.432 177.013 176.600 -0.033 0.000 1.028 220 K CA 0.081 56.332 56.287 -0.061 0.000 1.047 220 K CB 0.123 32.586 32.500 -0.061 0.000 0.821 220 K HN 0.629 nan 8.250 nan 0.000 0.513 221 S N 0.748 116.437 115.700 -0.017 0.000 2.572 221 S HA 0.368 4.838 4.470 -0.000 0.000 0.274 221 S C -2.642 171.995 174.600 0.061 0.000 1.150 221 S CA -1.255 56.953 58.200 0.013 0.000 0.944 221 S CB 1.878 65.085 63.200 0.013 0.000 1.071 221 S HN 0.027 nan 8.310 nan 0.000 0.479 222 P HA 0.222 nan 4.420 nan 0.000 0.261 222 P C 0.600 178.032 177.300 0.220 0.000 1.352 222 P CA 0.058 63.250 63.100 0.153 0.000 0.891 222 P CB -0.044 31.710 31.700 0.090 0.000 1.383 223 T N -3.193 111.443 114.554 0.138 0.000 3.145 223 T HA 0.267 4.617 4.350 -0.000 0.000 0.281 223 T C 0.130 174.844 174.700 0.023 0.000 1.003 223 T CA -0.350 61.733 62.100 -0.028 0.000 0.901 223 T CB -0.061 68.759 68.868 -0.080 0.000 1.112 223 T HN 0.286 nan 8.240 nan 0.000 0.535 224 E N 0.224 120.583 120.200 0.265 0.000 2.375 224 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 224 E C -1.674 175.055 176.600 0.216 0.000 0.972 224 E CA -1.238 55.321 56.400 0.265 0.000 0.782 224 E CB 1.913 31.672 29.700 0.100 0.000 1.229 224 E HN 0.055 nan 8.360 nan 0.000 0.439 225 V N 0.471 120.475 119.914 0.149 0.000 2.581 225 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 225 V C 0.456 176.534 176.094 -0.027 0.000 1.041 225 V CA -0.448 61.813 62.300 -0.066 0.000 0.907 225 V CB 1.141 32.806 31.823 -0.264 0.000 0.994 225 V HN 0.883 nan 8.190 nan 0.000 0.442 226 T N 0.613 115.130 114.554 -0.062 0.000 2.934 226 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 226 T C 1.031 175.710 174.700 -0.034 0.000 1.005 226 T CA -0.688 61.391 62.100 -0.035 0.000 1.041 226 T CB 1.245 70.087 68.868 -0.043 0.000 1.042 226 T HN 0.422 nan 8.240 nan 0.000 0.505 227 L N 0.767 121.989 121.223 -0.003 0.000 2.127 227 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 227 L C 2.471 179.343 176.870 0.003 0.000 1.089 227 L CA 0.865 55.713 54.840 0.015 0.000 0.757 227 L CB -0.696 41.380 42.059 0.027 0.000 0.899 227 L HN 0.605 nan 8.230 nan 0.000 0.434 228 L N -0.116 121.093 121.223 -0.023 0.000 2.093 228 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 228 L C 2.323 179.102 176.870 -0.152 0.000 1.085 228 L CA 1.768 56.573 54.840 -0.058 0.000 0.755 228 L CB -0.349 41.665 42.059 -0.075 0.000 0.904 228 L HN 0.204 nan 8.230 nan 0.000 0.435 229 E N -0.835 119.270 120.200 -0.158 0.000 2.158 229 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 229 E C 1.994 178.482 176.600 -0.187 0.000 0.982 229 E CA 0.870 57.139 56.400 -0.218 0.000 0.823 229 E CB -0.064 29.503 29.700 -0.222 0.000 0.766 229 E HN 0.577 nan 8.360 nan 0.000 0.468 230 E N 0.929 121.061 120.200 -0.114 0.000 2.085 230 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 230 E C 1.456 178.077 176.600 0.035 0.000 0.994 230 E CA 1.284 57.675 56.400 -0.015 0.000 0.801 230 E CB -0.015 29.740 29.700 0.092 0.000 0.743 230 E HN 0.146 nan 8.360 nan 0.000 0.453 231 D N 0.042 120.457 120.400 0.024 0.000 2.183 231 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 231 D C 1.618 177.972 176.300 0.089 0.000 0.969 231 D CA 0.934 54.988 54.000 0.090 0.000 0.842 231 D CB 0.206 41.094 40.800 0.146 0.000 0.957 231 D HN -0.004 nan 8.370 nan 0.000 0.484 232 K N -0.399 119.941 120.400 -0.100 0.000 2.155 232 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 232 K C 1.990 178.555 176.600 -0.059 0.000 1.052 232 K CA 0.550 56.697 56.287 -0.233 0.000 0.948 232 K CB 0.216 32.358 32.500 -0.597 0.000 0.728 232 K HN 0.207 nan 8.250 nan 0.000 0.448 233 I N 0.554 121.084 120.570 -0.067 0.000 2.235 233 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 233 I C 2.335 178.508 176.117 0.094 0.000 1.085 233 I CA 0.846 62.134 61.300 -0.020 0.000 1.378 233 I CB -0.288 37.650 38.000 -0.104 0.000 1.076 233 I HN 0.185 nan 8.210 nan 0.000 0.415 234 C N 1.021 120.388 119.300 0.111 0.000 2.413 234 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 234 C C 2.972 178.026 174.990 0.107 0.000 1.248 234 C CA 0.997 60.083 59.018 0.113 0.000 1.742 234 C CB -1.844 25.961 27.740 0.108 0.000 2.017 234 C HN 0.692 nan 8.230 nan 0.000 0.481 235 G N -1.071 107.814 108.800 0.142 0.000 2.459 235 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 235 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 235 G C 1.404 176.401 174.900 0.163 0.000 1.183 235 G CA 1.177 46.380 45.100 0.172 0.000 0.776 235 G HN 0.580 nan 8.290 nan 0.000 0.552 236 Y N 1.462 121.801 120.300 0.065 0.000 2.128 236 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 236 Y C 2.887 178.790 175.900 0.005 0.000 1.154 236 Y CA 2.423 60.544 58.100 0.036 0.000 1.149 236 Y CB -0.324 38.124 38.460 -0.019 0.000 0.976 236 Y HN 0.138 nan 8.280 nan 0.000 0.505 237 V N -0.891 119.052 119.914 0.049 0.000 2.591 237 V HA 0.019 4.139 4.120 -0.000 0.000 0.249 237 V C 2.172 178.216 176.094 -0.084 0.000 1.053 237 V CA 1.510 63.771 62.300 -0.065 0.000 1.068 237 V CB -1.270 30.545 31.823 -0.013 0.000 0.689 237 V HN 0.401 nan 8.190 nan 0.000 0.462 238 A N 1.288 124.087 122.820 -0.035 0.000 1.933 238 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 238 A C 2.337 179.882 177.584 -0.064 0.000 1.175 238 A CA 1.690 53.704 52.037 -0.038 0.000 0.628 238 A CB -1.475 17.520 19.000 -0.008 0.000 0.814 238 A HN 0.800 nan 8.150 nan 0.000 0.444 239 G N -0.862 107.906 108.800 -0.053 0.000 2.559 239 G HA2 0.116 4.076 3.960 -0.000 0.000 0.216 239 G HA3 0.116 4.076 3.960 -0.000 0.000 0.216 239 G C 1.278 176.145 174.900 -0.055 0.000 1.126 239 G CA 1.071 46.161 45.100 -0.017 0.000 0.778 239 G HN 0.663 nan 8.290 nan 0.000 0.543 240 G N 0.838 109.556 108.800 -0.137 0.000 2.430 240 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 240 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 240 G C 1.699 176.538 174.900 -0.102 0.000 1.146 240 G CA 0.298 45.319 45.100 -0.131 0.000 0.793 240 G HN 0.423 nan 8.290 nan 0.000 0.537 241 L N -0.367 120.790 121.223 -0.110 0.000 2.129 241 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 241 L C 2.801 179.584 176.870 -0.144 0.000 1.087 241 L CA 1.577 56.356 54.840 -0.101 0.000 0.757 241 L CB -0.241 41.764 42.059 -0.089 0.000 0.896 241 L HN 0.334 nan 8.230 nan 0.000 0.434 242 M N -2.056 117.388 119.600 -0.260 0.000 2.412 242 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 242 M C 1.882 177.983 176.300 -0.332 0.000 1.122 242 M CA 1.401 56.463 55.300 -0.397 0.000 1.179 242 M CB 0.147 32.309 32.600 -0.731 0.000 1.335 242 M HN 0.020 nan 8.290 nan 0.000 0.465 243 Y N -0.579 119.685 120.300 -0.060 0.000 2.503 243 Y HA 0.353 4.903 4.550 0.000 0.000 0.278 243 Y C 2.102 177.972 175.900 -0.051 0.000 1.111 243 Y CA 0.529 58.596 58.100 -0.056 0.000 1.270 243 Y CB -0.468 37.947 38.460 -0.075 0.000 1.063 243 Y HN 0.297 nan 8.280 nan 0.000 0.548 244 A N -0.397 122.458 122.820 0.059 0.000 2.337 244 A HA 0.479 4.799 4.320 -0.000 0.000 0.227 244 A C 2.039 179.639 177.584 0.026 0.000 1.259 244 A CA 0.683 52.740 52.037 0.034 0.000 0.870 244 A CB -0.731 18.270 19.000 0.002 0.000 0.927 244 A HN 0.260 nan 8.150 nan 0.000 0.497 245 A N 0.803 123.633 122.820 0.016 0.000 2.067 245 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 245 A C -0.514 177.082 177.584 0.019 0.000 1.156 245 A CA 0.729 52.770 52.037 0.007 0.000 0.683 245 A CB -0.989 18.000 19.000 -0.018 0.000 0.808 245 A HN 0.377 nan 8.150 nan 0.000 0.455 246 P HA 0.056 nan 4.420 nan 0.000 0.258 246 P C 0.320 177.639 177.300 0.033 0.000 1.319 246 P CA 0.981 64.099 63.100 0.031 0.000 0.785 246 P CB 0.002 31.724 31.700 0.037 0.000 1.252 247 K N -2.313 118.108 120.400 0.035 0.000 2.582 247 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 247 K C 0.905 177.532 176.600 0.044 0.000 1.221 247 K CA -0.273 56.038 56.287 0.041 0.000 1.048 247 K CB 1.056 33.585 32.500 0.048 0.000 1.011 247 K HN -0.015 nan 8.250 nan 0.000 0.597 248 R N 1.430 121.954 120.500 0.039 0.000 2.515 248 R HA 0.183 4.523 4.340 -0.000 0.000 0.209 248 R C -0.308 176.018 176.300 0.043 0.000 1.255 248 R CA -0.170 55.957 56.100 0.045 0.000 1.006 248 R CB 0.348 30.669 30.300 0.035 0.000 1.839 248 R HN -0.134 nan 8.270 nan 0.000 0.514 249 K N 0.000 120.425 120.400 0.041 0.000 2.780 249 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 249 K CA 0.000 56.308 56.287 0.035 0.000 0.838 249 K CB 0.000 32.514 32.500 0.023 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543