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 3duq_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 0.000 176.317 176.300 0.028 0.000 2.045 11 D CA 0.000 54.009 54.000 0.015 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 1.421 122.661 121.223 0.028 0.000 1.971 12 L HA 0.022 4.362 4.340 0.000 0.000 0.215 12 L C 2.539 179.438 176.870 0.049 0.000 1.072 12 L CA 3.513 58.374 54.840 0.036 0.000 0.758 12 L CB -1.276 40.798 42.059 0.025 0.000 0.889 12 L HN 0.689 nan 8.230 nan 0.000 0.433 13 A N -1.409 121.435 122.820 0.041 0.000 1.903 13 A HA -0.298 4.022 4.320 0.000 0.000 0.219 13 A C 2.411 180.042 177.584 0.078 0.000 1.191 13 A CA 2.552 54.619 52.037 0.049 0.000 0.638 13 A CB -1.272 17.750 19.000 0.037 0.000 0.823 13 A HN 0.584 nan 8.150 nan 0.000 0.451 14 S N -0.892 114.851 115.700 0.072 0.000 2.399 14 S HA -0.121 4.349 4.470 0.000 0.000 0.231 14 S C 1.822 176.506 174.600 0.141 0.000 1.022 14 S CA 1.362 59.615 58.200 0.089 0.000 0.983 14 S CB -0.406 62.818 63.200 0.039 0.000 0.803 14 S HN 0.484 nan 8.310 nan 0.000 0.480 15 L N 1.945 123.242 121.223 0.122 0.000 1.988 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.424 179.421 176.870 0.213 0.000 1.071 15 L CA 2.020 56.963 54.840 0.172 0.000 0.744 15 L CB -1.197 40.930 42.059 0.114 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.431 122.477 122.820 0.147 0.000 1.873 16 A HA -0.285 4.035 4.320 0.000 0.000 0.218 16 A C 2.309 180.010 177.584 0.195 0.000 1.193 16 A CA 2.385 54.502 52.037 0.133 0.000 0.629 16 A CB -1.137 17.910 19.000 0.078 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.895 118.804 120.570 0.215 0.000 2.394 17 I HA -0.179 3.991 4.170 0.000 0.000 0.251 17 I C 2.181 178.576 176.117 0.464 0.000 1.136 17 I CA 1.565 63.040 61.300 0.292 0.000 1.425 17 I CB -0.473 37.688 38.000 0.269 0.000 1.079 17 I HN 0.499 nan 8.210 nan 0.000 0.425 18 Y N 0.617 121.079 120.300 0.271 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.516 178.565 175.900 0.248 0.000 1.137 18 Y CA 1.758 60.018 58.100 0.266 0.000 1.163 18 Y CB -0.706 37.848 38.460 0.157 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.444 116.221 115.700 0.128 0.000 2.359 19 S HA -0.220 4.250 4.470 0.000 0.000 0.224 19 S C 1.791 176.416 174.600 0.041 0.000 1.035 19 S CA 1.648 59.851 58.200 0.005 0.000 1.018 19 S CB -0.929 62.320 63.200 0.083 0.000 0.876 19 S HN 0.609 nan 8.310 nan 0.000 0.448 20 F N 0.702 120.664 119.950 0.020 0.000 2.113 20 F HA -0.043 4.484 4.527 0.000 0.000 0.297 20 F C 1.764 177.544 175.800 -0.034 0.000 1.103 20 F CA 1.094 59.082 58.000 -0.020 0.000 1.248 20 F CB -0.448 38.468 39.000 -0.139 0.000 0.999 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 W N 0.601 121.985 121.300 0.141 0.000 2.424 21 W HA -0.164 4.496 4.660 -0.000 0.000 0.264 21 W C 2.124 178.580 176.519 -0.106 0.000 1.229 21 W CA 0.965 58.335 57.345 0.043 0.000 1.208 21 W CB -0.299 29.224 29.460 0.105 0.000 1.127 21 W HN 0.084 nan 8.180 nan 0.000 0.588 22 I N -1.753 118.828 120.570 0.018 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.264 178.314 176.117 -0.112 0.000 1.099 22 I CA 0.600 61.857 61.300 -0.072 0.000 1.422 22 I CB -0.785 37.114 38.000 -0.169 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.003 121.785 119.950 -0.280 0.000 2.063 23 F HA -0.326 4.201 4.527 0.000 0.000 0.298 23 F C 2.242 177.843 175.800 -0.331 0.000 1.109 23 F CA 1.842 59.647 58.000 -0.325 0.000 1.212 23 F CB -0.584 38.141 39.000 -0.458 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.753 121.573 121.223 -0.672 0.000 2.079 24 L HA -0.089 4.251 4.340 0.000 0.000 0.210 24 L C 2.429 179.115 176.870 -0.306 0.000 1.081 24 L CA 2.073 56.555 54.840 -0.595 0.000 0.752 24 L CB -1.586 40.176 42.059 -0.495 0.000 0.896 24 L HN 0.264 nan 8.230 nan 0.000 0.433 25 A N -1.001 121.723 122.820 -0.160 0.000 1.930 25 A HA 0.007 4.327 4.320 0.000 0.000 0.217 25 A C 2.305 179.870 177.584 -0.031 0.000 1.175 25 A CA 1.333 53.354 52.037 -0.028 0.000 0.627 25 A CB -1.304 17.709 19.000 0.021 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.401 108.322 108.800 -0.129 0.000 2.464 26 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 26 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 26 G C 1.461 176.350 174.900 -0.019 0.000 1.138 26 G CA 0.968 46.031 45.100 -0.061 0.000 0.793 26 G HN 0.500 nan 8.290 nan 0.000 0.539 27 L N 0.782 121.845 121.223 -0.266 0.000 1.994 27 L HA 0.057 4.397 4.340 0.000 0.000 0.208 27 L C 2.592 179.459 176.870 -0.005 0.000 1.071 27 L CA 1.550 56.257 54.840 -0.221 0.000 0.745 27 L CB -0.416 41.296 42.059 -0.578 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.224 119.330 120.570 -0.026 0.000 2.335 28 I HA -0.339 3.831 4.170 0.000 0.000 0.251 28 I C 2.392 178.533 176.117 0.040 0.000 1.129 28 I CA 1.764 63.071 61.300 0.011 0.000 1.402 28 I CB -0.465 37.567 38.000 0.054 0.000 1.069 28 I HN 0.435 nan 8.210 nan 0.000 0.424 29 Y N 0.490 120.822 120.300 0.052 0.000 2.200 29 Y HA -0.332 4.218 4.550 0.000 0.000 0.290 29 Y C 2.539 178.483 175.900 0.072 0.000 1.137 29 Y CA 1.561 59.762 58.100 0.168 0.000 1.163 29 Y CB -0.465 38.111 38.460 0.193 0.000 0.988 29 Y HN 0.197 nan 8.280 nan 0.000 0.518 30 Y N 0.497 120.795 120.300 -0.005 0.000 2.089 30 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 30 Y C 2.149 177.937 175.900 -0.186 0.000 1.139 30 Y CA 1.992 60.039 58.100 -0.088 0.000 1.123 30 Y CB -0.949 37.492 38.460 -0.031 0.000 0.980 30 Y HN 0.156 nan 8.280 nan 0.000 0.493 31 L N 0.089 121.125 121.223 -0.312 0.000 2.034 31 L HA -0.333 4.007 4.340 0.000 0.000 0.217 31 L C 2.638 179.240 176.870 -0.446 0.000 1.077 31 L CA 2.085 56.681 54.840 -0.407 0.000 0.769 31 L CB -0.792 41.151 42.059 -0.194 0.000 0.890 31 L HN 0.311 nan 8.230 nan 0.000 0.435 32 Q N 0.097 119.613 119.800 -0.473 0.000 2.050 32 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 32 Q C 2.216 177.817 176.000 -0.665 0.000 0.980 32 Q CA 2.697 58.111 55.803 -0.649 0.000 0.840 32 Q CB -0.558 27.521 28.738 -1.098 0.000 0.898 32 Q HN 0.611 nan 8.270 nan 0.000 0.424 33 T N -1.639 112.520 114.554 -0.659 0.000 2.881 33 T HA -0.092 4.258 4.350 0.000 0.000 0.270 33 T C 1.408 175.866 174.700 -0.403 0.000 1.068 33 T CA 1.222 63.017 62.100 -0.510 0.000 1.131 33 T CB -0.218 68.385 68.868 -0.442 0.000 0.871 33 T HN 0.218 nan 8.240 nan 0.000 0.479 34 E N 1.610 121.549 120.200 -0.436 0.000 2.208 34 E HA 0.016 4.366 4.350 0.000 0.000 0.193 34 E C 1.644 178.081 176.600 -0.270 0.000 0.988 34 E CA 0.484 56.670 56.400 -0.357 0.000 0.828 34 E CB -0.292 29.121 29.700 -0.479 0.000 0.763 34 E HN 0.629 nan 8.360 nan 0.000 0.478 35 N N 0.051 118.568 118.700 -0.305 0.000 2.383 35 N HA 0.085 4.825 4.740 0.000 0.000 0.192 35 N C 0.758 176.123 175.510 -0.241 0.000 1.141 35 N CA 0.149 53.064 53.050 -0.224 0.000 0.851 35 N CB 0.257 38.614 38.487 -0.217 0.000 0.976 35 N HN 0.167 nan 8.380 nan 0.000 0.465 36 M N -0.241 119.152 119.600 -0.344 0.000 2.560 36 M HA 0.193 4.673 4.480 0.000 0.000 0.297 36 M C 1.074 177.244 176.300 -0.217 0.000 1.201 36 M CA -0.029 54.959 55.300 -0.519 0.000 0.973 36 M CB 0.483 32.628 32.600 -0.758 0.000 1.401 36 M HN -0.061 nan 8.290 nan 0.000 0.497 37 R N 0.252 120.694 120.500 -0.097 0.000 2.240 37 R HA 0.114 4.454 4.340 0.000 0.000 0.203 37 R C 0.090 176.421 176.300 0.053 0.000 1.011 37 R CA 0.654 56.744 56.100 -0.018 0.000 1.007 37 R CB 0.380 30.675 30.300 -0.008 0.000 0.911 37 R HN 0.341 nan 8.270 nan 0.000 0.468 38 E N -0.603 119.651 120.200 0.090 0.000 2.277 38 E HA 0.262 4.612 4.350 0.000 0.000 0.266 38 E C 0.296 177.003 176.600 0.180 0.000 0.901 38 E CA -0.342 56.122 56.400 0.107 0.000 0.782 38 E CB 1.863 31.603 29.700 0.067 0.000 1.228 38 E HN 0.160 nan 8.360 nan 0.000 0.424 39 G N 1.125 109.976 108.800 0.085 0.000 2.205 39 G HA2 -0.315 3.645 3.960 0.000 0.000 0.269 39 G HA3 -0.315 3.645 3.960 0.000 0.000 0.269 39 G C -0.209 174.629 174.900 -0.103 0.000 0.977 39 G CA 0.944 46.036 45.100 -0.013 0.000 0.652 39 G HN 0.402 nan 8.290 nan 0.000 0.539 40 Y N 1.153 121.441 120.300 -0.020 0.000 2.534 40 Y HA 0.594 5.144 4.550 0.000 0.000 0.329 40 Y C -1.179 174.715 175.900 -0.010 0.000 1.154 40 Y CA -1.845 56.246 58.100 -0.015 0.000 1.192 40 Y CB 1.434 39.883 38.460 -0.019 0.000 1.275 40 Y HN 0.015 nan 8.280 nan 0.000 0.491 41 P HA 0.161 nan 4.420 nan 0.000 0.277 41 P C -0.832 176.437 177.300 -0.052 0.000 1.276 41 P CA -0.225 62.966 63.100 0.151 0.000 0.788 41 P CB 1.013 32.782 31.700 0.115 0.000 1.114 42 L N -0.377 120.795 121.223 -0.086 0.000 2.456 42 L HA 0.340 4.680 4.340 0.000 0.000 0.257 42 L C 1.057 177.880 176.870 -0.078 0.000 1.162 42 L CA -0.149 54.594 54.840 -0.161 0.000 0.808 42 L CB 0.014 41.988 42.059 -0.141 0.000 1.136 42 L HN 0.421 nan 8.230 nan 0.000 0.466 43 E N -0.019 120.129 120.200 -0.086 0.000 2.433 43 E HA 0.383 4.733 4.350 0.000 0.000 0.273 43 E C -1.292 175.283 176.600 -0.042 0.000 0.950 43 E CA -1.004 55.364 56.400 -0.054 0.000 0.796 43 E CB 1.556 31.219 29.700 -0.061 0.000 1.330 43 E HN 0.445 nan 8.360 nan 0.000 0.455 44 N N 0.814 119.499 118.700 -0.026 0.000 2.476 44 N HA 0.088 4.828 4.740 0.000 0.000 0.275 44 N C 0.340 175.840 175.510 -0.016 0.000 1.190 44 N CA -0.112 52.932 53.050 -0.010 0.000 0.977 44 N CB 0.701 39.189 38.487 0.002 0.000 1.200 44 N HN 0.492 nan 8.380 nan 0.000 0.515 45 E N -0.139 120.065 120.200 0.007 0.000 2.396 45 E HA -0.187 4.163 4.350 0.000 0.000 0.200 45 E C 0.104 176.692 176.600 -0.020 0.000 1.023 45 E CA 0.946 57.346 56.400 -0.000 0.000 0.857 45 E CB 0.027 29.794 29.700 0.112 0.000 0.775 45 E HN 0.529 nan 8.360 nan 0.000 0.525 46 D N -1.277 119.119 120.400 -0.005 0.000 2.360 46 D HA 0.045 4.685 4.640 0.000 0.000 0.210 46 D C 1.335 177.620 176.300 -0.025 0.000 1.047 46 D CA 0.702 54.697 54.000 -0.010 0.000 0.854 46 D CB 0.455 41.257 40.800 0.004 0.000 0.936 46 D HN 0.154 nan 8.370 nan 0.000 0.514 47 G N 0.248 109.029 108.800 -0.032 0.000 2.195 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 47 G C 0.486 175.371 174.900 -0.025 0.000 0.990 47 G CA 0.256 45.334 45.100 -0.037 0.000 0.639 47 G HN 0.752 nan 8.290 nan 0.000 0.514 48 T N 0.683 115.227 114.554 -0.017 0.000 2.919 48 T HA 0.555 4.905 4.350 0.000 0.000 0.302 48 T C -2.218 172.476 174.700 -0.010 0.000 1.031 48 T CA -1.167 60.927 62.100 -0.010 0.000 1.127 48 T CB 1.708 70.574 68.868 -0.004 0.000 0.952 48 T HN 0.136 nan 8.240 nan 0.000 0.540 49 P HA 0.282 nan 4.420 nan 0.000 0.263 49 P C -0.080 177.221 177.300 0.001 0.000 1.195 49 P CA -0.265 62.834 63.100 -0.002 0.000 0.762 49 P CB -0.031 31.673 31.700 0.007 0.000 0.799 50 A N 3.736 126.555 122.820 -0.002 0.000 2.425 50 A HA 0.381 4.701 4.320 0.000 0.000 0.242 50 A C 1.645 179.238 177.584 0.015 0.000 1.077 50 A CA 0.396 52.435 52.037 0.004 0.000 0.781 50 A CB -0.145 18.853 19.000 -0.003 0.000 1.020 50 A HN 0.568 nan 8.150 nan 0.000 0.494 51 A N 1.282 124.112 122.820 0.016 0.000 1.898 51 A HA 0.016 4.336 4.320 0.000 0.000 0.214 51 A C 1.141 178.741 177.584 0.026 0.000 1.183 51 A CA 1.471 53.519 52.037 0.019 0.000 0.622 51 A CB -0.281 18.728 19.000 0.016 0.000 0.824 51 A HN 0.777 nan 8.150 nan 0.000 0.444 52 N N 0.515 119.232 118.700 0.029 0.000 2.558 52 N HA 0.204 4.944 4.740 0.000 0.000 0.242 52 N C -0.098 175.446 175.510 0.058 0.000 0.979 52 N CA -0.263 52.809 53.050 0.038 0.000 0.931 52 N CB 0.976 39.482 38.487 0.032 0.000 1.122 52 N HN 0.228 nan 8.380 nan 0.000 0.508 53 Q N 1.926 121.771 119.800 0.075 0.000 2.280 53 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 53 Q C 0.591 176.687 176.000 0.160 0.000 0.890 53 Q CA -0.027 55.851 55.803 0.124 0.000 0.947 53 Q CB 0.295 29.111 28.738 0.129 0.000 1.081 53 Q HN 0.850 nan 8.270 nan 0.000 0.502 54 G N 2.119 110.990 108.800 0.118 0.000 2.757 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.638 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.638 54 G C -2.115 172.823 174.900 0.063 0.000 1.344 54 G CA -0.468 44.708 45.100 0.126 0.000 0.855 54 G HN 0.074 nan 8.290 nan 0.000 0.537 55 P HA 0.143 nan 4.420 nan 0.000 0.223 55 P C 0.640 177.804 177.300 -0.226 0.000 1.151 55 P CA 0.850 63.819 63.100 -0.218 0.000 0.787 55 P CB 0.040 31.449 31.700 -0.486 0.000 0.788 56 F N 2.013 121.981 119.950 0.030 0.000 2.427 56 F HA 0.294 4.821 4.527 0.000 0.000 0.352 56 F C -1.513 174.261 175.800 -0.042 0.000 1.100 56 F CA -2.511 55.473 58.000 -0.027 0.000 1.191 56 F CB -0.449 38.445 39.000 -0.177 0.000 1.128 56 F HN -0.121 nan 8.300 nan 0.000 0.533 57 P HA 0.180 nan 4.420 nan 0.000 0.274 57 P C -0.370 176.939 177.300 0.015 0.000 1.246 57 P CA -0.525 62.622 63.100 0.079 0.000 0.795 57 P CB 0.822 32.582 31.700 0.100 0.000 1.006 58 L N 2.393 123.619 121.223 0.005 0.000 2.456 58 L HA 0.184 4.524 4.340 0.000 0.000 0.272 58 L C -1.683 175.163 176.870 -0.040 0.000 1.189 58 L CA -1.502 53.315 54.840 -0.039 0.000 0.846 58 L CB -0.106 41.952 42.059 -0.000 0.000 1.111 58 L HN 0.301 nan 8.230 nan 0.000 0.475 59 P HA 0.119 nan 4.420 nan 0.000 0.274 59 P C -1.128 176.157 177.300 -0.026 0.000 1.237 59 P CA -0.515 62.552 63.100 -0.055 0.000 0.793 59 P CB 0.454 32.098 31.700 -0.093 0.000 0.977 60 K N 2.207 122.602 120.400 -0.008 0.000 2.412 60 K HA 0.184 4.504 4.320 0.000 0.000 0.281 60 K C -1.921 174.663 176.600 -0.026 0.000 1.027 60 K CA -1.171 55.112 56.287 -0.008 0.000 0.989 60 K CB -0.611 31.890 32.500 0.002 0.000 0.935 60 K HN 0.408 nan 8.250 nan 0.000 0.475 61 P HA -0.043 nan 4.420 nan 0.000 0.268 61 P C -1.088 176.168 177.300 -0.073 0.000 1.208 61 P CA -0.002 63.073 63.100 -0.043 0.000 0.777 61 P CB 0.440 32.123 31.700 -0.028 0.000 0.875 62 K N -0.286 120.044 120.400 -0.117 0.000 2.371 62 K HA 0.656 4.976 4.320 0.000 0.000 0.251 62 K C -1.257 175.185 176.600 -0.263 0.000 0.934 62 K CA -0.658 55.502 56.287 -0.212 0.000 0.798 62 K CB 1.409 33.731 32.500 -0.297 0.000 1.204 62 K HN 0.185 nan 8.250 nan 0.000 0.427 63 T N 3.127 117.518 114.554 -0.271 0.000 2.792 63 T HA 0.435 4.785 4.350 0.000 0.000 0.280 63 T C -1.144 173.395 174.700 -0.268 0.000 0.990 63 T CA -0.462 61.522 62.100 -0.193 0.000 0.960 63 T CB 0.150 68.968 68.868 -0.084 0.000 0.939 63 T HN 0.352 nan 8.240 nan 0.000 0.439 64 F N 2.592 122.536 119.950 -0.009 0.000 2.408 64 F HA 0.516 5.043 4.527 0.000 0.000 0.344 64 F C 0.533 176.322 175.800 -0.018 0.000 1.112 64 F CA -1.286 56.705 58.000 -0.015 0.000 1.096 64 F CB 0.796 39.786 39.000 -0.017 0.000 1.129 64 F HN 0.376 nan 8.300 nan 0.000 0.486 65 I N 5.462 126.139 120.570 0.179 0.000 2.291 65 I HA 0.208 4.378 4.170 0.000 0.000 0.290 65 I C -0.545 175.606 176.117 0.056 0.000 1.050 65 I CA -0.351 61.000 61.300 0.085 0.000 1.245 65 I CB 0.402 38.430 38.000 0.046 0.000 1.405 65 I HN 0.313 nan 8.210 nan 0.000 0.478 66 L N 8.271 129.510 121.223 0.025 0.000 2.380 66 L HA 0.367 4.707 4.340 0.000 0.000 0.273 66 L C -1.950 174.857 176.870 -0.105 0.000 1.138 66 L CA -1.836 52.978 54.840 -0.044 0.000 0.832 66 L CB -0.102 41.938 42.059 -0.031 0.000 1.124 66 L HN 0.300 nan 8.230 nan 0.000 0.454 67 P HA 0.058 nan 4.420 nan 0.000 0.272 67 P C -0.476 176.594 177.300 -0.384 0.000 1.240 67 P CA -0.032 62.820 63.100 -0.414 0.000 0.791 67 P CB 0.234 31.458 31.700 -0.794 0.000 0.978 68 H N -0.834 118.232 119.070 -0.006 0.000 2.903 68 H HA -0.144 4.412 4.556 0.000 0.000 0.285 68 H C 1.057 176.389 175.328 0.006 0.000 1.231 68 H CA 0.921 56.968 56.048 -0.003 0.000 1.135 68 H CB -2.509 27.250 29.762 -0.004 0.000 1.328 68 H HN 0.914 nan 8.280 nan 0.000 0.388 69 G N 0.478 109.322 108.800 0.073 0.000 2.305 69 G HA2 -0.405 3.555 3.960 0.000 0.000 0.287 69 G HA3 -0.405 3.555 3.960 0.000 0.000 0.287 69 G C 1.037 175.964 174.900 0.046 0.000 1.036 69 G CA 0.577 45.706 45.100 0.048 0.000 0.887 69 G HN 0.627 nan 8.290 nan 0.000 0.505 70 R N -0.159 120.364 120.500 0.038 0.000 2.334 70 R HA 0.382 4.722 4.340 0.000 0.000 0.220 70 R C 1.670 177.986 176.300 0.026 0.000 0.917 70 R CA 0.787 56.909 56.100 0.037 0.000 1.073 70 R CB 0.032 30.354 30.300 0.037 0.000 1.056 70 R HN 1.398 nan 8.270 nan 0.000 0.506 71 G N 0.632 109.446 108.800 0.024 0.000 2.482 71 G HA2 -0.274 3.686 3.960 0.000 0.000 0.214 71 G HA3 -0.274 3.686 3.960 0.000 0.000 0.214 71 G C -0.280 174.638 174.900 0.031 0.000 1.271 71 G CA -0.310 44.806 45.100 0.026 0.000 0.944 71 G HN 0.259 nan 8.290 nan 0.000 0.568 72 T N -2.380 112.198 114.554 0.040 0.000 2.916 72 T HA 0.772 5.122 4.350 0.000 0.000 0.292 72 T C -0.946 173.800 174.700 0.076 0.000 1.064 72 T CA -0.078 62.058 62.100 0.060 0.000 1.011 72 T CB 2.151 71.046 68.868 0.045 0.000 1.152 72 T HN 2.051 nan 8.240 nan 0.000 0.510 73 L N 0.929 122.226 121.223 0.123 0.000 2.409 73 L HA 0.735 5.075 4.340 0.000 0.000 0.272 73 L C -0.954 176.002 176.870 0.143 0.000 0.980 73 L CA -0.108 54.817 54.840 0.142 0.000 0.826 73 L CB 2.223 44.395 42.059 0.189 0.000 1.268 73 L HN 0.946 nan 8.230 nan 0.000 0.407 74 T N 5.032 119.637 114.554 0.085 0.000 2.786 74 T HA 0.716 5.066 4.350 0.000 0.000 0.283 74 T C -0.775 173.954 174.700 0.048 0.000 0.992 74 T CA -0.421 61.702 62.100 0.038 0.000 0.954 74 T CB 1.252 70.127 68.868 0.012 0.000 0.934 74 T HN 0.590 nan 8.240 nan 0.000 0.440 75 V N 1.934 121.870 119.914 0.037 0.000 2.789 75 V HA 0.776 4.896 4.120 0.000 0.000 0.311 75 V C -2.767 173.329 176.094 0.002 0.000 1.073 75 V CA -3.134 59.192 62.300 0.044 0.000 0.921 75 V CB 1.852 33.735 31.823 0.100 0.000 1.009 75 V HN 0.533 nan 8.190 nan 0.000 0.426 76 P HA 0.490 nan 4.420 nan 0.000 0.272 76 P C 0.030 177.345 177.300 0.026 0.000 1.230 76 P CA 0.580 63.695 63.100 0.025 0.000 0.788 76 P CB 1.402 33.116 31.700 0.024 0.000 0.949 77 G N 0.687 109.508 108.800 0.034 0.000 2.721 77 G HA2 0.549 4.510 3.960 0.000 0.000 0.296 77 G HA3 0.549 4.510 3.960 0.000 0.000 0.296 77 G C -3.059 171.858 174.900 0.028 0.000 1.383 77 G CA -1.162 43.955 45.100 0.029 0.000 0.788 77 G HN 0.295 nan 8.290 nan 0.000 0.500 78 P HA 0.198 nan 4.420 nan 0.000 0.262 78 P C -0.614 176.696 177.300 0.017 0.000 1.199 78 P CA 0.333 63.444 63.100 0.018 0.000 0.763 78 P CB 0.686 32.395 31.700 0.015 0.000 0.790 79 E N 1.312 121.519 120.200 0.012 0.000 2.216 79 E HA 0.476 4.826 4.350 0.000 0.000 0.279 79 E C -0.360 176.236 176.600 -0.007 0.000 0.997 79 E CA -0.368 56.034 56.400 0.004 0.000 0.817 79 E CB 2.016 31.716 29.700 -0.001 0.000 1.096 79 E HN 0.322 nan 8.360 nan 0.000 0.393 80 S N 1.891 117.585 115.700 -0.011 0.000 2.548 80 S HA 0.114 4.584 4.470 0.000 0.000 0.278 80 S C 0.387 174.970 174.600 -0.028 0.000 1.150 80 S CA -0.558 57.630 58.200 -0.019 0.000 0.907 80 S CB 1.107 64.301 63.200 -0.010 0.000 1.108 80 S HN 0.355 nan 8.310 nan 0.000 0.459 81 E N 1.707 121.877 120.200 -0.049 0.000 2.110 81 E HA -0.060 4.290 4.350 0.000 0.000 0.193 81 E C -0.283 176.277 176.600 -0.067 0.000 0.988 81 E CA 1.056 57.409 56.400 -0.078 0.000 0.804 81 E CB -0.227 29.407 29.700 -0.109 0.000 0.745 81 E HN 0.807 nan 8.360 nan 0.000 0.458 82 D N 0.249 120.625 120.400 -0.040 0.000 2.723 82 D HA -0.195 4.445 4.640 0.000 0.000 0.236 82 D C -0.382 175.914 176.300 -0.007 0.000 1.138 82 D CA 1.265 55.260 54.000 -0.008 0.000 0.676 82 D CB -1.181 39.631 40.800 0.020 0.000 1.069 82 D HN 0.405 nan 8.370 nan 0.000 0.430 83 R N -2.837 117.633 120.500 -0.050 0.000 2.833 83 R HA 0.523 4.863 4.340 0.000 0.000 0.259 83 R C -3.242 173.004 176.300 -0.091 0.000 1.047 83 R CA -1.378 54.684 56.100 -0.063 0.000 0.916 83 R CB 0.269 30.461 30.300 -0.179 0.000 1.259 83 R HN -0.228 nan 8.270 nan 0.000 0.482 84 P HA 0.273 nan 4.420 nan 0.000 0.272 84 P C -0.629 176.611 177.300 -0.099 0.000 1.223 84 P CA -0.445 62.620 63.100 -0.058 0.000 0.784 84 P CB 0.469 32.156 31.700 -0.022 0.000 0.923 85 I N 1.118 121.634 120.570 -0.091 0.000 2.418 85 I HA 0.306 4.476 4.170 0.000 0.000 0.287 85 I C 0.375 176.453 176.117 -0.066 0.000 1.008 85 I CA -1.542 59.695 61.300 -0.105 0.000 1.104 85 I CB 0.870 38.798 38.000 -0.121 0.000 1.264 85 I HN 0.365 nan 8.210 nan 0.000 0.438 86 A N 8.393 131.180 122.820 -0.056 0.000 3.126 86 A HA 0.660 4.980 4.320 0.000 0.000 0.268 86 A C -0.198 177.374 177.584 -0.020 0.000 1.605 86 A CA -0.137 51.882 52.037 -0.031 0.000 1.305 86 A CB -0.388 18.596 19.000 -0.026 0.000 1.160 86 A HN 0.646 nan 8.150 nan 0.000 0.609 87 L N 0.620 121.836 121.223 -0.011 0.000 2.401 87 L HA 0.816 5.156 4.340 0.000 0.000 0.266 87 L C 0.001 176.907 176.870 0.059 0.000 0.991 87 L CA -0.641 54.215 54.840 0.027 0.000 0.818 87 L CB 2.331 44.400 42.059 0.016 0.000 1.321 87 L HN 0.435 nan 8.230 nan 0.000 0.413 88 A N 2.307 125.183 122.820 0.093 0.000 2.414 88 A HA 0.676 4.996 4.320 0.000 0.000 0.306 88 A C -0.687 176.969 177.584 0.120 0.000 1.054 88 A CA -0.668 51.426 52.037 0.095 0.000 0.724 88 A CB 1.597 20.622 19.000 0.042 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.322 120.894 120.500 0.121 0.000 2.698 89 R HA 0.213 4.553 4.340 0.000 0.000 0.266 89 R C 1.125 177.379 176.300 -0.076 0.000 1.026 89 R CA 1.168 57.258 56.100 -0.017 0.000 1.102 89 R CB 0.419 30.727 30.300 0.014 0.000 0.978 89 R HN 0.874 nan 8.270 nan 0.000 0.436 90 T N -0.917 113.548 114.554 -0.148 0.000 3.044 90 T HA 0.431 4.781 4.350 0.000 0.000 0.260 90 T C 0.177 174.771 174.700 -0.177 0.000 1.019 90 T CA 0.087 62.119 62.100 -0.113 0.000 0.921 90 T CB 0.693 69.516 68.868 -0.074 0.000 1.053 90 T HN 0.530 nan 8.240 nan 0.000 0.533 91 A N 0.801 123.488 122.820 -0.220 0.000 2.552 91 A HA 0.750 5.070 4.320 0.000 0.000 0.288 91 A C 0.641 178.108 177.584 -0.195 0.000 1.193 91 A CA -0.150 51.691 52.037 -0.328 0.000 0.713 91 A CB 0.985 19.545 19.000 -0.733 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.750 118.052 119.914 -0.187 0.000 3.621 92 V HA 0.353 4.473 4.120 0.000 0.000 0.285 92 V C 0.384 176.450 176.094 -0.047 0.000 1.346 92 V CA 0.972 63.216 62.300 -0.093 0.000 1.104 92 V CB -0.808 30.965 31.823 -0.085 0.000 0.913 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 S N -0.797 114.878 115.700 -0.042 0.000 2.634 93 S HA 0.583 5.053 4.470 0.000 0.000 0.296 93 S C -0.532 174.157 174.600 0.148 0.000 1.104 93 S CA -0.714 57.517 58.200 0.051 0.000 0.920 93 S CB 1.813 65.058 63.200 0.075 0.000 1.111 93 S HN 0.337 nan 8.310 nan 0.000 0.493 94 E N -0.006 120.278 120.200 0.140 0.000 2.415 94 E HA 0.376 4.726 4.350 0.000 0.000 0.262 94 E C 0.995 177.704 176.600 0.182 0.000 1.038 94 E CA 1.141 57.628 56.400 0.144 0.000 0.921 94 E CB 0.671 30.423 29.700 0.086 0.000 0.950 94 E HN 1.201 nan 8.360 nan 0.000 0.438 95 G N 2.230 111.102 108.800 0.121 0.000 2.163 95 G HA2 -0.229 3.731 3.960 0.000 0.000 0.213 95 G HA3 -0.229 3.731 3.960 0.000 0.000 0.213 95 G C -0.286 174.467 174.900 -0.246 0.000 0.991 95 G CA -0.441 44.626 45.100 -0.055 0.000 0.653 95 G HN 0.351 nan 8.290 nan 0.000 0.518 96 F N 1.247 121.159 119.950 -0.063 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.542 174.150 175.800 -0.181 0.000 1.061 96 F CA -2.372 55.565 58.000 -0.105 0.000 0.967 96 F CB 1.324 40.249 39.000 -0.125 0.000 1.218 96 F HN -0.161 nan 8.300 nan 0.000 0.480 97 P HA 0.044 nan 4.420 nan 0.000 0.270 97 P C -1.134 176.061 177.300 -0.176 0.000 1.227 97 P CA 0.130 63.242 63.100 0.021 0.000 0.788 97 P CB 0.382 32.117 31.700 0.059 0.000 0.926 98 H N -0.429 118.675 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 98 H C -0.238 175.110 175.328 0.033 0.000 1.031 98 H CA -0.757 55.314 56.048 0.038 0.000 1.206 98 H CB 1.675 31.449 29.762 0.020 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.591 128.471 122.820 0.100 0.000 2.331 99 A HA 0.369 4.690 4.320 0.000 0.000 0.283 99 A C -2.296 175.321 177.584 0.055 0.000 1.142 99 A CA -1.544 50.535 52.037 0.069 0.000 0.812 99 A CB 0.082 19.105 19.000 0.038 0.000 1.074 99 A HN 0.384 nan 8.150 nan 0.000 0.497 100 P HA 0.073 nan 4.420 nan 0.000 0.266 100 P C 0.841 178.136 177.300 -0.010 0.000 1.195 100 P CA 0.318 63.414 63.100 -0.006 0.000 0.768 100 P CB 0.538 32.202 31.700 -0.060 0.000 0.838 101 T N -0.711 113.836 114.554 -0.013 0.000 3.086 101 T HA 0.355 4.705 4.350 0.000 0.000 0.250 101 T C 0.937 175.626 174.700 -0.018 0.000 1.074 101 T CA 0.571 62.666 62.100 -0.009 0.000 0.988 101 T CB -0.156 68.710 68.868 -0.004 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.350 109.130 108.800 -0.033 0.000 3.354 102 G HA2 0.416 4.376 3.960 0.000 0.000 0.174 102 G HA3 0.416 4.376 3.960 0.000 0.000 0.174 102 G C -1.651 173.212 174.900 -0.061 0.000 1.140 102 G CA -0.331 44.749 45.100 -0.034 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.047 121.408 120.400 -0.066 0.000 2.373 103 D HA 0.420 5.060 4.640 0.000 0.000 0.227 103 D C -1.391 174.809 176.300 -0.166 0.000 1.091 103 D CA -2.072 51.865 54.000 -0.106 0.000 0.840 103 D CB 2.213 42.983 40.800 -0.051 0.000 1.060 103 D HN -0.125 nan 8.370 nan 0.000 0.502 104 P HA -0.144 nan 4.420 nan 0.000 0.216 104 P C 1.805 178.941 177.300 -0.273 0.000 1.150 104 P CA 1.017 63.865 63.100 -0.420 0.000 0.837 104 P CB 0.223 31.316 31.700 -1.012 0.000 0.786 105 M N -0.045 119.382 119.600 -0.289 0.000 2.059 105 M HA -0.142 4.338 4.480 0.000 0.000 0.259 105 M C 1.981 178.357 176.300 0.126 0.000 1.072 105 M CA 1.893 57.132 55.300 -0.103 0.000 1.117 105 M CB -1.564 30.938 32.600 -0.162 0.000 1.320 105 M HN 0.007 nan 8.290 nan 0.000 0.408 106 K N 0.004 120.467 120.400 0.105 0.000 2.097 106 K HA -0.167 4.153 4.320 0.000 0.000 0.206 106 K C 1.528 178.212 176.600 0.139 0.000 1.049 106 K CA 1.317 57.687 56.287 0.138 0.000 0.933 106 K CB -0.245 32.300 32.500 0.075 0.000 0.717 106 K HN 0.315 nan 8.250 nan 0.000 0.442 107 D N -0.540 119.908 120.400 0.080 0.000 2.234 107 D HA -0.013 4.627 4.640 0.000 0.000 0.205 107 D C 0.852 177.222 176.300 0.117 0.000 0.962 107 D CA 0.988 55.033 54.000 0.076 0.000 0.855 107 D CB 0.120 40.920 40.800 -0.000 0.000 0.951 107 D HN 0.388 nan 8.370 nan 0.000 0.500 108 G N 0.703 109.587 108.800 0.140 0.000 2.291 108 G HA2 -0.165 3.796 3.960 0.000 0.000 0.271 108 G HA3 -0.165 3.796 3.960 0.000 0.000 0.271 108 G C 0.307 175.180 174.900 -0.046 0.000 1.099 108 G CA 0.430 45.633 45.100 0.171 0.000 0.919 108 G HN 0.402 nan 8.290 nan 0.000 0.496 109 V N -2.763 117.136 119.914 -0.025 0.000 3.103 109 V HA 1.039 5.159 4.120 0.000 0.000 0.318 109 V C 1.413 177.541 176.094 0.057 0.000 1.114 109 V CA 0.126 62.405 62.300 -0.035 0.000 1.020 109 V CB 1.337 33.133 31.823 -0.045 0.000 1.085 109 V HN 2.337 nan 8.190 nan 0.000 0.446 110 G N 1.508 110.351 108.800 0.071 0.000 2.512 110 G HA2 -0.151 3.809 3.960 0.000 0.000 0.240 110 G HA3 -0.151 3.809 3.960 0.000 0.000 0.240 110 G C -1.443 173.523 174.900 0.111 0.000 1.246 110 G CA 0.075 45.265 45.100 0.150 0.000 0.919 110 G HN 0.949 nan 8.290 nan 0.000 0.577 111 P HA 0.220 nan 4.420 nan 0.000 0.239 111 P C 0.964 178.317 177.300 0.089 0.000 1.184 111 P CA 1.821 64.944 63.100 0.038 0.000 0.760 111 P CB -0.063 31.591 31.700 -0.077 0.000 0.884 112 A N -0.864 122.060 122.820 0.173 0.000 2.387 112 A HA 0.257 4.577 4.320 0.000 0.000 0.234 112 A C 1.029 178.714 177.584 0.169 0.000 1.253 112 A CA -0.069 52.064 52.037 0.159 0.000 0.894 112 A CB -0.345 18.750 19.000 0.158 0.000 0.963 112 A HN 0.075 nan 8.150 nan 0.000 0.508 113 S N 1.580 117.339 115.700 0.099 0.000 2.568 113 S HA 0.300 4.770 4.470 0.000 0.000 0.282 113 S C -0.243 174.432 174.600 0.125 0.000 1.338 113 S CA 0.144 58.354 58.200 0.017 0.000 1.045 113 S CB 0.063 63.239 63.200 -0.040 0.000 0.873 113 S HN 0.642 nan 8.310 nan 0.000 0.516 114 W N 0.493 121.809 121.300 0.025 0.000 3.033 114 W HA 0.696 5.356 4.660 -0.000 0.000 0.336 114 W C -1.831 174.695 176.519 0.012 0.000 1.173 114 W CA -1.071 56.287 57.345 0.022 0.000 1.185 114 W CB 0.233 29.709 29.460 0.027 0.000 1.425 114 W HN 0.234 nan 8.180 nan 0.000 0.536 115 V N 2.418 122.534 119.914 0.338 0.000 2.612 115 V HA 0.490 4.610 4.120 0.000 0.000 0.301 115 V C 0.686 177.031 176.094 0.418 0.000 1.046 115 V CA -0.657 61.772 62.300 0.214 0.000 0.946 115 V CB 1.410 33.302 31.823 0.115 0.000 1.003 115 V HN 0.719 nan 8.190 nan 0.000 0.459 116 A N 4.992 127.983 122.820 0.284 0.000 3.077 116 A HA 0.290 4.610 4.320 0.000 0.000 0.255 116 A C 0.827 178.510 177.584 0.165 0.000 1.728 116 A CA -0.192 52.028 52.037 0.305 0.000 1.383 116 A CB -0.719 18.406 19.000 0.208 0.000 1.097 116 A HN 0.813 nan 8.150 nan 0.000 0.634 117 R N 0.283 120.876 120.500 0.155 0.000 2.747 117 R HA 0.260 4.600 4.340 0.000 0.000 0.278 117 R C 0.082 176.425 176.300 0.071 0.000 1.153 117 R CA -0.474 55.681 56.100 0.092 0.000 1.206 117 R CB 0.432 30.781 30.300 0.081 0.000 1.161 117 R HN 0.537 nan 8.270 nan 0.000 0.589 118 R N 1.013 121.543 120.500 0.049 0.000 2.543 118 R HA -0.026 4.314 4.340 0.000 0.000 0.277 118 R C -0.111 176.203 176.300 0.024 0.000 1.074 118 R CA -0.163 55.959 56.100 0.037 0.000 1.076 118 R CB 0.355 30.675 30.300 0.033 0.000 0.993 118 R HN 0.482 nan 8.270 nan 0.000 0.459 119 D N 3.479 123.889 120.400 0.016 0.000 3.038 119 D HA 0.171 4.811 4.640 0.000 0.000 0.243 119 D C -0.744 175.559 176.300 0.005 0.000 1.245 119 D CA 0.146 54.145 54.000 -0.002 0.000 0.871 119 D CB -0.259 40.536 40.800 -0.009 0.000 1.089 119 D HN 0.275 nan 8.370 nan 0.000 0.464 120 L N 1.015 122.247 121.223 0.015 0.000 2.431 120 L HA 0.451 4.791 4.340 0.000 0.000 0.266 120 L C -2.354 174.535 176.870 0.032 0.000 0.978 120 L CA -2.109 52.746 54.840 0.025 0.000 0.822 120 L CB 2.721 44.801 42.059 0.034 0.000 1.310 120 L HN -0.149 nan 8.230 nan 0.000 0.409 121 P HA 0.057 nan 4.420 nan 0.000 0.272 121 P C -0.800 176.539 177.300 0.064 0.000 1.230 121 P CA -0.301 62.830 63.100 0.052 0.000 0.788 121 P CB 0.638 32.372 31.700 0.056 0.000 0.949 122 E N 1.316 121.560 120.200 0.074 0.000 2.344 122 E HA 0.178 4.528 4.350 0.000 0.000 0.270 122 E C -0.644 176.008 176.600 0.088 0.000 1.021 122 E CA -0.262 56.188 56.400 0.082 0.000 0.887 122 E CB 0.118 29.864 29.700 0.077 0.000 0.997 122 E HN 0.327 nan 8.360 nan 0.000 0.429 123 L N 3.744 125.034 121.223 0.112 0.000 2.334 123 L HA 0.286 4.626 4.340 0.000 0.000 0.275 123 L C 0.357 177.281 176.870 0.090 0.000 1.036 123 L CA -1.137 53.738 54.840 0.058 0.000 0.807 123 L CB 1.189 43.200 42.059 -0.079 0.000 1.231 123 L HN 0.670 nan 8.230 nan 0.000 0.438 124 D N 0.945 121.362 120.400 0.028 0.000 2.414 124 D HA 0.055 4.695 4.640 0.000 0.000 0.259 124 D C 1.289 177.599 176.300 0.016 0.000 1.269 124 D CA -0.117 53.915 54.000 0.054 0.000 1.028 124 D CB 0.441 41.296 40.800 0.092 0.000 1.093 124 D HN 0.563 nan 8.370 nan 0.000 0.545 125 G N -1.758 107.026 108.800 -0.028 0.000 2.479 125 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 125 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 125 G C 1.061 175.767 174.900 -0.323 0.000 1.115 125 G CA 0.913 45.927 45.100 -0.142 0.000 0.757 125 G HN 0.633 nan 8.290 nan 0.000 0.560 126 H N -1.354 117.608 119.070 -0.181 0.000 2.595 126 H HA 0.356 4.912 4.556 0.000 0.000 0.265 126 H C 2.009 177.039 175.328 -0.496 0.000 0.953 126 H CA 0.579 56.430 56.048 -0.329 0.000 1.197 126 H CB 0.767 30.242 29.762 -0.477 0.000 1.438 126 H HN 0.381 nan 8.280 nan 0.000 0.531 127 G N -0.020 108.462 108.800 -0.529 0.000 2.168 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.197 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.197 127 G C -0.380 174.340 174.900 -0.300 0.000 0.997 127 G CA -0.371 44.348 45.100 -0.634 0.000 0.658 127 G HN 0.527 nan 8.290 nan 0.000 0.513 128 H N 0.259 119.261 119.070 -0.112 0.000 2.496 128 H HA 0.531 5.087 4.556 0.000 0.000 0.342 128 H C 0.179 175.477 175.328 -0.050 0.000 1.170 128 H CA -0.977 55.034 56.048 -0.063 0.000 1.274 128 H CB 0.553 30.294 29.762 -0.034 0.000 1.538 128 H HN 0.067 nan 8.280 nan 0.000 0.542 129 N N 1.748 120.510 118.700 0.103 0.000 2.411 129 N HA -0.079 4.661 4.740 0.000 0.000 0.265 129 N C 1.118 176.663 175.510 0.058 0.000 1.266 129 N CA 0.239 53.323 53.050 0.057 0.000 0.889 129 N CB 0.642 39.146 38.487 0.028 0.000 1.069 129 N HN 0.613 nan 8.380 nan 0.000 0.476 130 K N 2.709 123.149 120.400 0.067 0.000 2.063 130 K HA -0.023 4.297 4.320 0.000 0.000 0.208 130 K C 0.096 176.729 176.600 0.056 0.000 1.048 130 K CA 1.058 57.386 56.287 0.069 0.000 0.928 130 K CB 0.162 32.711 32.500 0.082 0.000 0.713 130 K HN 0.534 nan 8.250 nan 0.000 0.442 131 I N 1.376 121.996 120.570 0.084 0.000 2.441 131 I HA 0.263 4.433 4.170 0.000 0.000 0.295 131 I C -0.724 175.426 176.117 0.054 0.000 0.994 131 I CA -0.799 60.574 61.300 0.121 0.000 1.144 131 I CB 1.950 40.106 38.000 0.259 0.000 1.314 131 I HN 0.026 nan 8.210 nan 0.000 0.445 132 K N 6.095 126.450 120.400 -0.075 0.000 2.502 132 K HA 0.474 4.794 4.320 0.000 0.000 0.257 132 K C -2.780 173.435 176.600 -0.642 0.000 0.938 132 K CA -1.784 54.291 56.287 -0.353 0.000 0.819 132 K CB 2.546 34.846 32.500 -0.334 0.000 1.333 132 K HN 0.184 nan 8.250 nan 0.000 0.434 133 P HA 0.053 nan 4.420 nan 0.000 0.271 133 P C 0.251 177.228 177.300 -0.539 0.000 1.216 133 P CA -0.004 62.371 63.100 -1.208 0.000 0.776 133 P CB 0.601 31.579 31.700 -1.204 0.000 0.881 134 M N 3.090 122.499 119.600 -0.319 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.933 178.159 176.300 -0.124 0.000 1.062 134 M CA 1.746 56.946 55.300 -0.166 0.000 1.099 134 M CB -0.277 32.307 32.600 -0.027 0.000 1.394 134 M HN 0.309 nan 8.290 nan 0.000 0.426 135 K N -0.118 120.198 120.400 -0.139 0.000 2.160 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 1.255 177.788 176.600 -0.111 0.000 1.047 135 K CA 1.744 57.973 56.287 -0.097 0.000 0.930 135 K CB -0.389 32.053 32.500 -0.096 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.500 123.213 122.820 -0.179 0.000 2.387 136 A HA 0.451 4.771 4.320 0.000 0.000 0.234 136 A C 0.669 178.151 177.584 -0.171 0.000 1.253 136 A CA 0.049 51.984 52.037 -0.170 0.000 0.894 136 A CB 0.233 19.104 19.000 -0.215 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.857 123.575 122.820 -0.171 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.601 178.200 177.584 0.025 0.000 1.424 137 A CA 0.099 52.024 52.037 -0.186 0.000 0.940 137 A CB -0.573 18.158 19.000 -0.449 0.000 1.149 137 A HN 1.088 nan 8.150 nan 0.000 0.505 138 A N 1.846 124.689 122.820 0.038 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.223 177.584 0.207 0.000 1.095 138 A CA 0.874 52.964 52.037 0.088 0.000 0.775 138 A CB -0.856 18.164 19.000 0.034 0.000 1.036 138 A HN 2.532 nan 8.150 nan 0.000 0.510 139 G N 1.301 110.218 108.800 0.196 0.000 2.134 139 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 139 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 139 G C -0.241 174.782 174.900 0.204 0.000 0.993 139 G CA -0.047 45.149 45.100 0.161 0.000 0.669 139 G HN 0.618 nan 8.290 nan 0.000 0.519 140 F N 2.849 122.859 119.950 0.100 0.000 2.420 140 F HA 0.702 5.229 4.527 0.000 0.000 0.342 140 F C 0.819 176.713 175.800 0.157 0.000 1.113 140 F CA -0.629 57.428 58.000 0.096 0.000 1.059 140 F CB 1.197 40.207 39.000 0.017 0.000 1.128 140 F HN 0.368 nan 8.300 nan 0.000 0.475 141 H N 0.795 119.916 119.070 0.086 0.000 2.961 141 H HA 0.468 5.024 4.556 -0.000 0.000 0.371 141 H C -1.267 174.094 175.328 0.055 0.000 1.190 141 H CA -1.261 54.824 56.048 0.063 0.000 1.138 141 H CB 0.563 30.336 29.762 0.017 0.000 1.816 141 H HN 0.255 nan 8.280 nan 0.000 0.551 142 V N 2.998 122.958 119.914 0.078 0.000 2.458 142 V HA -0.061 4.059 4.120 0.000 0.000 0.287 142 V C 1.464 177.561 176.094 0.006 0.000 1.009 142 V CA 1.032 63.346 62.300 0.024 0.000 1.091 142 V CB 0.355 32.215 31.823 0.063 0.000 0.960 142 V HN 0.928 nan 8.190 nan 0.000 0.476 143 S N 3.062 118.710 115.700 -0.087 0.000 2.503 143 S HA 0.561 5.031 4.470 0.000 0.000 0.215 143 S C 0.562 175.162 174.600 0.000 0.000 1.003 143 S CA 0.310 58.477 58.200 -0.056 0.000 0.910 143 S CB 0.464 63.564 63.200 -0.166 0.000 0.790 143 S HN 1.208 nan 8.310 nan 0.000 0.514 144 A N -0.270 122.549 122.820 -0.001 0.000 2.612 144 A HA 0.758 5.078 4.320 0.000 0.000 0.293 144 A C 0.278 177.871 177.584 0.015 0.000 1.075 144 A CA -0.241 51.802 52.037 0.010 0.000 0.680 144 A CB 0.530 19.531 19.000 0.002 0.000 1.279 144 A HN 1.694 nan 8.150 nan 0.000 0.411 145 G N 0.149 108.961 108.800 0.019 0.000 2.760 145 G HA2 0.250 4.210 3.960 0.000 0.000 0.246 145 G HA3 0.250 4.210 3.960 0.000 0.000 0.246 145 G C -0.281 174.636 174.900 0.028 0.000 1.359 145 G CA 0.096 45.209 45.100 0.022 0.000 0.861 145 G HN 1.760 nan 8.290 nan 0.000 0.541 146 K N 0.489 120.907 120.400 0.029 0.000 2.349 146 K HA 0.338 4.659 4.320 0.000 0.000 0.288 146 K C 0.593 177.217 176.600 0.041 0.000 1.058 146 K CA -0.285 56.022 56.287 0.033 0.000 0.953 146 K CB 0.463 32.983 32.500 0.032 0.000 0.997 146 K HN 0.641 nan 8.250 nan 0.000 0.477 147 N N 6.189 124.915 118.700 0.043 0.000 2.431 147 N HA 0.062 4.802 4.740 0.000 0.000 0.265 147 N C -1.889 173.652 175.510 0.053 0.000 1.184 147 N CA -1.794 51.287 53.050 0.052 0.000 0.943 147 N CB 1.047 39.566 38.487 0.053 0.000 1.080 147 N HN 0.455 nan 8.380 nan 0.000 0.477 148 P HA -0.015 nan 4.420 nan 0.000 0.217 148 P C 0.447 177.783 177.300 0.061 0.000 1.151 148 P CA 0.636 63.774 63.100 0.062 0.000 0.828 148 P CB 0.169 31.914 31.700 0.074 0.000 0.788 149 I N 0.417 121.027 120.570 0.066 0.000 3.085 149 I HA -0.062 4.108 4.170 0.000 0.000 0.302 149 I C 1.650 177.796 176.117 0.049 0.000 1.234 149 I CA 1.604 62.941 61.300 0.063 0.000 1.396 149 I CB -0.854 37.184 38.000 0.063 0.000 1.385 149 I HN 0.267 nan 8.210 nan 0.000 0.533 150 G N 4.973 113.800 108.800 0.045 0.000 2.253 150 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 150 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 150 G C 0.188 175.105 174.900 0.029 0.000 0.997 150 G CA -0.651 44.469 45.100 0.033 0.000 0.640 150 G HN 0.438 nan 8.290 nan 0.000 0.496 151 L N 2.898 124.142 121.223 0.035 0.000 2.426 151 L HA 0.370 4.710 4.340 0.000 0.000 0.271 151 L C -1.504 175.381 176.870 0.024 0.000 1.169 151 L CA -1.795 53.064 54.840 0.031 0.000 0.836 151 L CB 0.582 42.665 42.059 0.040 0.000 1.112 151 L HN 0.009 nan 8.230 nan 0.000 0.465 152 P HA 0.098 nan 4.420 nan 0.000 0.272 152 P C -0.879 176.418 177.300 -0.005 0.000 1.230 152 P CA -0.261 62.836 63.100 -0.005 0.000 0.788 152 P CB 0.791 32.485 31.700 -0.010 0.000 0.949 153 V N 2.484 122.371 119.914 -0.044 0.000 2.417 153 V HA 0.428 4.548 4.120 0.000 0.000 0.291 153 V C 0.520 176.537 176.094 -0.128 0.000 1.024 153 V CA -0.563 61.705 62.300 -0.054 0.000 0.861 153 V CB 1.174 32.962 31.823 -0.057 0.000 0.985 153 V HN 0.462 nan 8.190 nan 0.000 0.436 154 R N 2.446 122.906 120.500 -0.065 0.000 2.460 154 R HA 0.688 5.028 4.340 0.000 0.000 0.303 154 R C 0.231 176.440 176.300 -0.152 0.000 0.968 154 R CA -0.278 55.773 56.100 -0.082 0.000 0.889 154 R CB 1.748 32.080 30.300 0.053 0.000 1.123 154 R HN 0.911 nan 8.270 nan 0.000 0.455 155 G N 0.731 109.468 108.800 -0.105 0.000 2.502 155 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 155 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 155 G C 1.064 175.922 174.900 -0.070 0.000 1.190 155 G CA -0.551 44.565 45.100 0.027 0.000 0.933 155 G HN 0.994 nan 8.290 nan 0.000 0.503 156 C N -0.368 118.919 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.707 176.753 174.990 0.094 0.000 1.354 156 C CA 0.987 60.036 59.018 0.052 0.000 1.787 156 C CB -0.846 26.931 27.740 0.062 0.000 1.900 156 C HN 0.674 nan 8.230 nan 0.000 0.520 157 D N 0.695 121.139 120.400 0.073 0.000 2.336 157 D HA 0.036 4.676 4.640 0.000 0.000 0.229 157 D C 1.160 177.497 176.300 0.063 0.000 1.061 157 D CA 0.017 54.056 54.000 0.065 0.000 0.875 157 D CB -0.728 40.105 40.800 0.056 0.000 0.904 157 D HN 0.685 nan 8.370 nan 0.000 0.525 158 L N -1.229 120.044 121.223 0.083 0.000 4.291 158 L HA -0.245 4.095 4.340 0.000 0.000 0.413 158 L C -0.104 176.792 176.870 0.043 0.000 1.162 158 L CA 0.449 55.344 54.840 0.092 0.000 0.961 158 L CB -1.831 40.279 42.059 0.083 0.000 2.095 158 L HN 0.124 nan 8.230 nan 0.000 0.838 159 E N 0.347 120.556 120.200 0.014 0.000 2.207 159 E HA 0.595 4.945 4.350 0.000 0.000 0.270 159 E C 0.059 176.618 176.600 -0.068 0.000 0.927 159 E CA -0.646 55.743 56.400 -0.017 0.000 0.799 159 E CB 1.361 31.052 29.700 -0.015 0.000 1.172 159 E HN 0.170 nan 8.360 nan 0.000 0.404 160 I N 3.097 123.621 120.570 -0.075 0.000 2.496 160 I HA 0.128 4.298 4.170 0.000 0.000 0.285 160 I C 0.588 176.587 176.117 -0.197 0.000 1.080 160 I CA 0.264 61.492 61.300 -0.121 0.000 1.404 160 I CB 1.305 39.259 38.000 -0.076 0.000 1.403 160 I HN 0.713 nan 8.210 nan 0.000 0.539 161 A N 4.794 127.410 122.820 -0.340 0.000 2.127 161 A HA 0.609 4.929 4.320 0.000 0.000 0.204 161 A C 0.771 178.143 177.584 -0.353 0.000 1.243 161 A CA 0.621 52.359 52.037 -0.499 0.000 0.887 161 A CB 0.485 18.716 19.000 -1.282 0.000 0.933 161 A HN 0.851 nan 8.150 nan 0.000 0.479 162 G N -0.416 108.226 108.800 -0.264 0.000 2.428 162 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 162 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 162 G C -1.693 173.160 174.900 -0.077 0.000 1.260 162 G CA -0.089 44.930 45.100 -0.135 0.000 0.853 162 G HN 0.682 nan 8.290 nan 0.000 0.480 163 K N -0.907 119.476 120.400 -0.029 0.000 2.498 163 K HA 0.704 5.024 4.320 0.000 0.000 0.254 163 K C -0.977 175.641 176.600 0.030 0.000 0.933 163 K CA -0.898 55.389 56.287 0.000 0.000 0.806 163 K CB 2.469 34.970 32.500 0.002 0.000 1.301 163 K HN 0.421 nan 8.250 nan 0.000 0.432 164 V N 2.964 122.905 119.914 0.046 0.000 2.529 164 V HA 0.028 4.148 4.120 0.000 0.000 0.292 164 V C 0.909 177.044 176.094 0.069 0.000 1.028 164 V CA -0.126 62.217 62.300 0.071 0.000 1.074 164 V CB 0.790 32.660 31.823 0.080 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.418 119.547 119.914 0.084 0.000 3.346 165 V HA 0.580 4.700 4.120 0.000 0.000 0.309 165 V C -0.028 176.122 176.094 0.092 0.000 1.457 165 V CA 0.054 62.399 62.300 0.075 0.000 1.069 165 V CB 0.290 32.151 31.823 0.064 0.000 0.944 165 V HN 0.825 nan 8.190 nan 0.000 0.449 166 D N -0.772 119.705 120.400 0.128 0.000 2.993 166 D HA 0.427 5.067 4.640 0.000 0.000 0.284 166 D C -1.779 174.656 176.300 0.224 0.000 1.172 166 D CA -0.341 53.745 54.000 0.142 0.000 0.729 166 D CB 1.658 42.530 40.800 0.120 0.000 1.270 166 D HN 0.132 nan 8.370 nan 0.000 0.436 167 I N 1.373 122.059 120.570 0.194 0.000 2.436 167 I HA 0.382 4.552 4.170 0.000 0.000 0.289 167 I C -0.713 175.555 176.117 0.251 0.000 1.010 167 I CA -0.667 60.783 61.300 0.250 0.000 1.098 167 I CB 1.444 39.539 38.000 0.159 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 6.472 127.826 121.300 0.090 0.000 2.332 168 W HA 0.520 5.180 4.660 -0.000 0.000 0.306 168 W C -0.373 176.200 176.519 0.089 0.000 1.149 168 W CA -0.368 57.031 57.345 0.089 0.000 1.271 168 W CB 0.942 30.493 29.460 0.152 0.000 1.243 168 W HN 0.036 nan 8.180 nan 0.000 0.459 169 V N 3.405 123.396 119.914 0.128 0.000 2.881 169 V HA 0.245 4.365 4.120 0.000 0.000 0.316 169 V C -0.216 175.884 176.094 0.010 0.000 1.070 169 V CA -0.989 61.340 62.300 0.049 0.000 0.976 169 V CB 2.044 33.819 31.823 -0.079 0.000 1.038 169 V HN 0.299 nan 8.190 nan 0.000 0.446 170 D N 2.529 122.952 120.400 0.038 0.000 2.396 170 D HA 0.229 4.869 4.640 0.000 0.000 0.225 170 D C 0.816 177.128 176.300 0.019 0.000 1.121 170 D CA -0.337 53.689 54.000 0.042 0.000 0.853 170 D CB 1.175 42.018 40.800 0.072 0.000 1.043 170 D HN 0.265 nan 8.370 nan 0.000 0.500 171 I N 5.329 125.861 120.570 -0.063 0.000 2.163 171 I HA -0.137 4.033 4.170 0.000 0.000 0.240 171 I C -0.629 175.596 176.117 0.180 0.000 1.081 171 I CA 0.821 62.098 61.300 -0.038 0.000 1.353 171 I CB -2.278 35.654 38.000 -0.113 0.000 1.054 171 I HN 0.406 nan 8.210 nan 0.000 0.407 172 P HA -0.141 nan 4.420 nan 0.000 0.219 172 P C 1.159 178.537 177.300 0.129 0.000 1.146 172 P CA 1.488 64.672 63.100 0.140 0.000 0.808 172 P CB -0.042 31.723 31.700 0.109 0.000 0.779 173 E N -1.297 118.976 120.200 0.122 0.000 2.526 173 E HA 0.070 4.420 4.350 0.000 0.000 0.208 173 E C -0.223 176.448 176.600 0.119 0.000 0.997 173 E CA -0.125 56.334 56.400 0.098 0.000 0.961 173 E CB 0.130 29.872 29.700 0.069 0.000 1.030 173 E HN 0.236 nan 8.360 nan 0.000 0.483 174 Q N 0.434 120.355 119.800 0.202 0.000 2.448 174 Q HA -0.201 4.139 4.340 0.000 0.000 0.356 174 Q C -0.525 175.570 176.000 0.158 0.000 1.430 174 Q CA 0.757 56.727 55.803 0.277 0.000 1.011 174 Q CB -1.317 27.508 28.738 0.146 0.000 1.203 174 Q HN 0.331 nan 8.270 nan 0.000 0.351 175 M N 0.082 119.767 119.600 0.140 0.000 2.446 175 M HA 0.584 5.065 4.480 0.000 0.000 0.294 175 M C -0.880 175.471 176.300 0.084 0.000 1.158 175 M CA -0.444 54.907 55.300 0.085 0.000 0.899 175 M CB 2.090 34.723 32.600 0.055 0.000 1.687 175 M HN 0.325 nan 8.290 nan 0.000 0.455 176 A N 3.801 126.662 122.820 0.069 0.000 2.347 176 A HA 0.436 4.756 4.320 0.000 0.000 0.287 176 A C 0.487 178.089 177.584 0.029 0.000 1.199 176 A CA -0.304 51.779 52.037 0.077 0.000 0.851 176 A CB 0.264 19.308 19.000 0.072 0.000 1.118 176 A HN 0.979 nan 8.150 nan 0.000 0.525 177 R N 1.398 121.926 120.500 0.047 0.000 2.121 177 R HA 0.250 4.590 4.340 0.000 0.000 0.206 177 R C -0.741 175.339 176.300 -0.367 0.000 1.094 177 R CA 0.982 56.993 56.100 -0.149 0.000 1.055 177 R CB 0.132 30.400 30.300 -0.054 0.000 0.964 177 R HN 0.678 nan 8.270 nan 0.000 0.473 178 F N -0.040 119.960 119.950 0.083 0.000 2.613 178 F HA 0.453 4.980 4.527 0.000 0.000 0.310 178 F C -0.374 175.473 175.800 0.079 0.000 1.085 178 F CA -0.913 57.097 58.000 0.017 0.000 0.945 178 F CB 1.416 40.330 39.000 -0.144 0.000 1.298 178 F HN -0.289 nan 8.300 nan 0.000 0.455 179 L N 1.427 122.803 121.223 0.255 0.000 2.309 179 L HA 0.457 4.797 4.340 0.000 0.000 0.282 179 L C -0.297 176.655 176.870 0.136 0.000 1.036 179 L CA -0.597 54.365 54.840 0.205 0.000 0.806 179 L CB 1.775 43.924 42.059 0.150 0.000 1.220 179 L HN 0.642 nan 8.230 nan 0.000 0.429 180 E N 2.607 122.920 120.200 0.188 0.000 2.115 180 E HA 0.411 4.761 4.350 0.000 0.000 0.282 180 E C -1.451 175.218 176.600 0.114 0.000 0.987 180 E CA -0.553 55.922 56.400 0.124 0.000 0.797 180 E CB 1.438 31.340 29.700 0.338 0.000 1.086 180 E HN 0.293 nan 8.360 nan 0.000 0.397 181 V N 4.514 124.473 119.914 0.076 0.000 2.513 181 V HA 0.249 4.369 4.120 0.000 0.000 0.299 181 V C -0.166 175.960 176.094 0.052 0.000 1.035 181 V CA -0.727 61.618 62.300 0.075 0.000 0.889 181 V CB 1.652 33.542 31.823 0.111 0.000 0.988 181 V HN 0.729 nan 8.190 nan 0.000 0.440 182 E N 4.097 124.318 120.200 0.036 0.000 2.134 182 E HA 0.531 4.881 4.350 0.000 0.000 0.278 182 E C -0.937 175.662 176.600 -0.002 0.000 0.959 182 E CA -0.506 55.906 56.400 0.020 0.000 0.783 182 E CB 1.097 30.808 29.700 0.019 0.000 1.095 182 E HN 0.569 nan 8.360 nan 0.000 0.399 183 L N 3.854 125.076 121.223 -0.001 0.000 2.469 183 L HA 0.236 4.576 4.340 0.000 0.000 0.253 183 L C 1.785 178.642 176.870 -0.021 0.000 1.143 183 L CA -0.331 54.499 54.840 -0.018 0.000 0.804 183 L CB 0.399 42.461 42.059 0.004 0.000 1.214 183 L HN 0.628 nan 8.230 nan 0.000 0.476 184 K N 0.456 120.839 120.400 -0.029 0.000 2.211 184 K HA -0.184 4.136 4.320 0.000 0.000 0.204 184 K C 1.050 177.642 176.600 -0.013 0.000 1.047 184 K CA 1.784 58.057 56.287 -0.024 0.000 0.935 184 K CB 0.034 32.519 32.500 -0.025 0.000 0.728 184 K HN 0.776 nan 8.250 nan 0.000 0.452 185 D N -1.717 118.678 120.400 -0.009 0.000 2.339 185 D HA 0.047 4.687 4.640 0.000 0.000 0.217 185 D C 1.019 177.315 176.300 -0.006 0.000 1.050 185 D CA 0.744 54.740 54.000 -0.007 0.000 0.856 185 D CB 0.336 41.132 40.800 -0.006 0.000 0.922 185 D HN 0.327 nan 8.370 nan 0.000 0.518 186 G N 0.134 108.931 108.800 -0.005 0.000 2.175 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 186 G C 0.402 175.302 174.900 0.000 0.000 0.982 186 G CA 0.409 45.508 45.100 -0.002 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.134 115.564 115.700 -0.003 0.000 2.652 187 S HA 0.815 5.285 4.470 0.000 0.000 0.270 187 S C 0.167 174.768 174.600 0.001 0.000 1.243 187 S CA 0.658 58.855 58.200 -0.005 0.000 0.999 187 S CB 2.045 65.236 63.200 -0.014 0.000 0.973 187 S HN 1.596 nan 8.310 nan 0.000 0.544 188 T N -0.720 113.832 114.554 -0.002 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.835 173.843 174.700 -0.037 0.000 1.055 188 T CA -1.132 60.970 62.100 0.002 0.000 1.009 188 T CB 1.309 70.194 68.868 0.028 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.890 121.368 120.500 -0.038 0.000 2.837 189 R HA 0.570 4.910 4.340 0.000 0.000 0.271 189 R C -0.821 175.389 176.300 -0.149 0.000 0.993 189 R CA -0.951 55.087 56.100 -0.103 0.000 0.931 189 R CB 1.895 32.166 30.300 -0.049 0.000 1.206 189 R HN 0.653 nan 8.270 nan 0.000 0.474 190 L N 2.206 123.260 121.223 -0.281 0.000 2.325 190 L HA 0.535 4.875 4.340 0.000 0.000 0.279 190 L C -0.154 176.668 176.870 -0.080 0.000 1.054 190 L CA -0.755 53.874 54.840 -0.352 0.000 0.804 190 L CB 0.960 42.510 42.059 -0.848 0.000 1.200 190 L HN 0.267 nan 8.230 nan 0.000 0.436 191 L N 4.248 125.527 121.223 0.093 0.000 2.381 191 L HA 0.428 4.768 4.340 0.000 0.000 0.274 191 L C -2.288 174.726 176.870 0.241 0.000 0.988 191 L CA -1.852 53.075 54.840 0.145 0.000 0.824 191 L CB 2.800 44.928 42.059 0.116 0.000 1.263 191 L HN 0.280 nan 8.230 nan 0.000 0.410 192 P HA 0.017 nan 4.420 nan 0.000 0.267 192 P C 0.508 177.741 177.300 -0.110 0.000 1.205 192 P CA -0.344 62.672 63.100 -0.141 0.000 0.765 192 P CB 0.727 32.349 31.700 -0.130 0.000 0.828 193 M N 2.940 122.424 119.600 -0.192 0.000 2.144 193 M HA -0.197 4.283 4.480 0.000 0.000 0.260 193 M C 1.450 177.714 176.300 -0.061 0.000 1.067 193 M CA 1.944 57.192 55.300 -0.086 0.000 1.095 193 M CB -1.024 31.513 32.600 -0.105 0.000 1.365 193 M HN 0.273 nan 8.290 nan 0.000 0.406 194 Q N -1.286 118.457 119.800 -0.094 0.000 2.482 194 Q HA 0.062 4.402 4.340 0.000 0.000 0.209 194 Q C 0.694 176.675 176.000 -0.031 0.000 0.961 194 Q CA 0.662 56.429 55.803 -0.059 0.000 0.945 194 Q CB 0.018 28.711 28.738 -0.075 0.000 1.012 194 Q HN 0.495 nan 8.270 nan 0.000 0.515 195 M N 0.224 119.810 119.600 -0.024 0.000 2.502 195 M HA 0.191 4.671 4.480 0.000 0.000 0.351 195 M C 0.002 176.315 176.300 0.020 0.000 1.118 195 M CA -0.181 55.116 55.300 -0.005 0.000 0.952 195 M CB 0.760 33.351 32.600 -0.015 0.000 1.424 195 M HN -0.182 nan 8.290 nan 0.000 0.529 196 V N -1.356 118.577 119.914 0.032 0.000 2.735 196 V HA 0.615 4.735 4.120 0.000 0.000 0.310 196 V C -0.584 175.552 176.094 0.071 0.000 1.061 196 V CA -1.004 61.334 62.300 0.064 0.000 0.913 196 V CB 2.759 34.625 31.823 0.072 0.000 1.005 196 V HN 0.297 nan 8.190 nan 0.000 0.428 197 K N 3.231 123.695 120.400 0.106 0.000 2.281 197 K HA 0.637 4.957 4.320 0.000 0.000 0.272 197 K C -1.129 175.528 176.600 0.095 0.000 1.048 197 K CA -0.561 55.785 56.287 0.099 0.000 0.898 197 K CB 1.505 34.080 32.500 0.124 0.000 1.128 197 K HN 0.754 nan 8.250 nan 0.000 0.460 198 V N 5.583 125.537 119.914 0.066 0.000 2.368 198 V HA 0.140 4.260 4.120 0.000 0.000 0.266 198 V C 0.216 176.338 176.094 0.048 0.000 1.045 198 V CA -0.526 61.810 62.300 0.060 0.000 0.899 198 V CB 0.817 32.671 31.823 0.052 0.000 1.006 198 V HN 0.821 nan 8.190 nan 0.000 0.470 199 Q N 2.336 122.167 119.800 0.052 0.000 2.166 199 Q HA 0.325 4.665 4.340 0.000 0.000 0.226 199 Q C 1.234 177.254 176.000 0.033 0.000 0.989 199 Q CA -0.082 55.743 55.803 0.037 0.000 0.966 199 Q CB 1.149 29.910 28.738 0.038 0.000 1.173 199 Q HN 0.807 nan 8.270 nan 0.000 0.509 200 S N -0.194 115.521 115.700 0.025 0.000 2.470 200 S HA -0.081 4.389 4.470 0.000 0.000 0.225 200 S C 0.878 175.493 174.600 0.025 0.000 1.006 200 S CA 1.076 59.290 58.200 0.023 0.000 0.934 200 S CB -0.128 63.082 63.200 0.017 0.000 0.778 200 S HN 0.724 nan 8.310 nan 0.000 0.517 201 N N 1.168 119.884 118.700 0.026 0.000 2.143 201 N HA 0.158 4.898 4.740 0.000 0.000 0.222 201 N C -0.022 175.506 175.510 0.032 0.000 1.264 201 N CA -0.501 52.564 53.050 0.026 0.000 0.897 201 N CB 0.275 38.774 38.487 0.020 0.000 1.092 201 N HN 0.695 nan 8.380 nan 0.000 0.516 202 R N -1.623 118.902 120.500 0.042 0.000 2.728 202 R HA 0.602 4.942 4.340 0.000 0.000 0.274 202 R C -2.159 174.184 176.300 0.072 0.000 1.030 202 R CA -0.868 55.264 56.100 0.053 0.000 0.876 202 R CB 0.741 31.078 30.300 0.063 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.651 121.613 119.914 0.079 0.000 2.378 203 V HA 0.320 4.440 4.120 0.000 0.000 0.288 203 V C -0.942 175.230 176.094 0.130 0.000 1.016 203 V CA -0.645 61.715 62.300 0.100 0.000 0.840 203 V CB 1.039 32.914 31.823 0.087 0.000 0.994 203 V HN 0.744 nan 8.190 nan 0.000 0.431 204 H N 3.850 122.956 119.070 0.060 0.000 2.467 204 H HA 0.672 5.229 4.556 0.000 0.000 0.326 204 H C -0.893 174.491 175.328 0.093 0.000 1.094 204 H CA -0.371 55.719 56.048 0.071 0.000 1.253 204 H CB 1.694 31.486 29.762 0.049 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.621 126.367 119.914 -0.279 0.000 2.326 205 V HA 0.073 4.193 4.120 0.000 0.000 0.281 205 V C 1.070 177.052 176.094 -0.185 0.000 1.015 205 V CA -0.558 61.690 62.300 -0.087 0.000 0.823 205 V CB 1.066 32.955 31.823 0.109 0.000 1.009 205 V HN 0.963 nan 8.190 nan 0.000 0.436 206 N N 3.897 122.588 118.700 -0.016 0.000 2.300 206 N HA -0.103 4.637 4.740 0.000 0.000 0.179 206 N C 1.830 177.346 175.510 0.011 0.000 1.016 206 N CA 1.180 54.264 53.050 0.057 0.000 0.876 206 N CB 0.324 38.892 38.487 0.136 0.000 0.979 206 N HN 0.750 nan 8.380 nan 0.000 0.432 207 A N 1.195 124.002 122.820 -0.021 0.000 1.930 207 A HA 0.088 4.408 4.320 0.000 0.000 0.217 207 A C 1.012 178.552 177.584 -0.074 0.000 1.175 207 A CA 0.700 52.706 52.037 -0.051 0.000 0.627 207 A CB -0.145 18.812 19.000 -0.072 0.000 0.815 207 A HN 0.237 nan 8.150 nan 0.000 0.443 208 L N 0.849 122.013 121.223 -0.098 0.000 2.329 208 L HA 0.373 4.713 4.340 0.000 0.000 0.279 208 L C 0.077 177.004 176.870 0.095 0.000 1.014 208 L CA -0.737 54.039 54.840 -0.106 0.000 0.814 208 L CB 1.971 43.761 42.059 -0.448 0.000 1.257 208 L HN 0.296 nan 8.230 nan 0.000 0.424 209 S N -0.247 115.529 115.700 0.127 0.000 2.601 209 S HA 0.136 4.606 4.470 0.000 0.000 0.271 209 S C 1.214 176.016 174.600 0.337 0.000 1.305 209 S CA -0.211 58.098 58.200 0.182 0.000 1.022 209 S CB 1.600 64.865 63.200 0.108 0.000 0.940 209 S HN 0.774 nan 8.310 nan 0.000 0.525 210 S N 1.180 117.019 115.700 0.233 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.422 176.162 174.600 0.234 0.000 1.052 210 S CA 1.695 59.967 58.200 0.121 0.000 1.068 210 S CB -1.184 61.995 63.200 -0.034 0.000 0.918 210 S HN 0.937 nan 8.310 nan 0.000 0.448 211 D N 1.379 121.882 120.400 0.172 0.000 2.378 211 D HA -0.071 4.569 4.640 0.000 0.000 0.222 211 D C 1.544 177.956 176.300 0.187 0.000 0.980 211 D CA 0.609 54.694 54.000 0.142 0.000 0.907 211 D CB -0.286 40.570 40.800 0.093 0.000 0.899 211 D HN 0.520 nan 8.370 nan 0.000 0.527 212 L N -1.239 120.142 121.223 0.265 0.000 2.693 212 L HA 0.186 4.526 4.340 0.000 0.000 0.235 212 L C 1.508 178.535 176.870 0.263 0.000 1.127 212 L CA -0.326 54.655 54.840 0.235 0.000 0.914 212 L CB -0.031 42.120 42.059 0.154 0.000 1.193 212 L HN -0.194 nan 8.230 nan 0.000 0.502 213 F N 0.720 120.724 119.950 0.090 0.000 2.234 213 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 213 F C 2.543 178.336 175.800 -0.011 0.000 1.087 213 F CA 1.240 59.273 58.000 0.054 0.000 1.340 213 F CB -0.515 38.497 39.000 0.021 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.002 122.924 122.820 0.177 0.000 1.972 214 A HA -0.048 4.272 4.320 0.000 0.000 0.219 214 A C 2.543 180.100 177.584 -0.044 0.000 1.169 214 A CA 1.625 53.694 52.037 0.054 0.000 0.635 214 A CB -1.514 17.518 19.000 0.053 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.278 108.497 108.800 -0.043 0.000 2.484 215 G HA2 0.082 4.042 3.960 0.000 0.000 0.218 215 G HA3 0.082 4.042 3.960 0.000 0.000 0.218 215 G C 0.699 175.182 174.900 -0.695 0.000 1.130 215 G CA 0.106 45.101 45.100 -0.175 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.924 123.055 120.570 -0.731 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.767 174.027 176.117 -0.538 0.000 1.206 216 I CA -1.341 59.454 61.300 -0.841 0.000 1.420 216 I CB 0.524 38.304 38.000 -0.367 0.000 1.368 216 I HN 0.003 nan 8.210 nan 0.000 0.556 217 P HA 0.014 nan 4.420 nan 0.000 0.266 217 P C -0.259 176.870 177.300 -0.284 0.000 1.195 217 P CA -0.120 62.770 63.100 -0.350 0.000 0.768 217 P CB 0.243 31.735 31.700 -0.346 0.000 0.838 218 T N 0.290 114.707 114.554 -0.228 0.000 2.918 218 T HA 0.659 5.009 4.350 0.000 0.000 0.283 218 T C 0.594 175.179 174.700 -0.192 0.000 1.001 218 T CA -0.905 61.080 62.100 -0.192 0.000 1.041 218 T CB 0.493 69.278 68.868 -0.139 0.000 1.028 218 T HN 0.350 nan 8.240 nan 0.000 0.511 219 I N -0.190 120.272 120.570 -0.181 0.000 2.428 219 I HA 0.436 4.606 4.170 0.000 0.000 0.296 219 I C 1.359 177.419 176.117 -0.096 0.000 0.985 219 I CA -1.287 59.918 61.300 -0.158 0.000 1.260 219 I CB 1.447 39.336 38.000 -0.186 0.000 1.389 219 I HN 0.812 nan 8.210 nan 0.000 0.484 220 K N 2.915 123.267 120.400 -0.079 0.000 2.103 220 K HA -0.013 4.307 4.320 0.000 0.000 0.204 220 K C 0.876 177.459 176.600 -0.027 0.000 1.052 220 K CA 0.877 57.132 56.287 -0.052 0.000 0.945 220 K CB -0.156 32.315 32.500 -0.048 0.000 0.722 220 K HN 0.656 nan 8.250 nan 0.000 0.443 221 S N 1.174 116.867 115.700 -0.011 0.000 2.472 221 S HA 0.322 4.792 4.470 0.000 0.000 0.303 221 S C -2.179 172.452 174.600 0.052 0.000 1.099 221 S CA -1.803 56.405 58.200 0.013 0.000 1.077 221 S CB 1.720 64.928 63.200 0.014 0.000 1.031 221 S HN -0.051 nan 8.310 nan 0.000 0.487 222 P HA 0.083 nan 4.420 nan 0.000 0.234 222 P C 0.688 178.078 177.300 0.150 0.000 1.167 222 P CA 0.757 63.922 63.100 0.108 0.000 0.763 222 P CB -0.251 31.482 31.700 0.055 0.000 0.835 223 T N -4.462 110.135 114.554 0.072 0.000 3.200 223 T HA 0.362 4.712 4.350 0.000 0.000 0.284 223 T C 0.118 174.796 174.700 -0.036 0.000 1.009 223 T CA -0.363 61.688 62.100 -0.082 0.000 0.907 223 T CB 0.313 69.118 68.868 -0.107 0.000 1.120 223 T HN -0.018 nan 8.240 nan 0.000 0.534 224 E N 0.636 120.958 120.200 0.204 0.000 2.390 224 E HA 0.549 4.899 4.350 0.000 0.000 0.280 224 E C -1.665 175.079 176.600 0.240 0.000 0.992 224 E CA -1.016 55.511 56.400 0.211 0.000 0.790 224 E CB 3.016 32.765 29.700 0.083 0.000 1.248 224 E HN 0.180 nan 8.360 nan 0.000 0.447 225 V N -0.624 119.388 119.914 0.162 0.000 2.789 225 V HA 0.677 4.797 4.120 0.000 0.000 0.311 225 V C -0.005 176.086 176.094 -0.006 0.000 1.073 225 V CA -0.951 61.329 62.300 -0.034 0.000 0.921 225 V CB 1.434 33.135 31.823 -0.203 0.000 1.009 225 V HN 0.845 nan 8.190 nan 0.000 0.426 226 T N 0.072 114.600 114.554 -0.044 0.000 2.945 226 T HA 0.643 4.993 4.350 0.000 0.000 0.286 226 T C 1.009 175.700 174.700 -0.015 0.000 1.025 226 T CA -0.759 61.332 62.100 -0.016 0.000 1.039 226 T CB 1.652 70.504 68.868 -0.027 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.569 121.801 121.223 0.014 0.000 2.081 227 L HA -0.087 4.253 4.340 0.000 0.000 0.212 227 L C 2.492 179.372 176.870 0.017 0.000 1.080 227 L CA 1.038 55.896 54.840 0.030 0.000 0.754 227 L CB -0.744 41.339 42.059 0.039 0.000 0.893 227 L HN 0.583 nan 8.230 nan 0.000 0.433 228 L N -0.074 121.144 121.223 -0.008 0.000 2.046 228 L HA -0.193 4.147 4.340 0.000 0.000 0.208 228 L C 2.401 179.191 176.870 -0.133 0.000 1.077 228 L CA 1.791 56.605 54.840 -0.042 0.000 0.747 228 L CB -0.404 41.617 42.059 -0.063 0.000 0.896 228 L HN 0.220 nan 8.230 nan 0.000 0.432 229 E N -0.878 119.237 120.200 -0.142 0.000 2.216 229 E HA -0.168 4.182 4.350 0.000 0.000 0.192 229 E C 1.963 178.465 176.600 -0.163 0.000 0.988 229 E CA 0.898 57.177 56.400 -0.202 0.000 0.834 229 E CB -0.074 29.502 29.700 -0.208 0.000 0.772 229 E HN 0.602 nan 8.360 nan 0.000 0.479 230 E N 0.988 121.141 120.200 -0.078 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.451 178.086 176.600 0.059 0.000 0.989 230 E CA 1.222 57.642 56.400 0.034 0.000 0.800 230 E CB -0.018 29.760 29.700 0.130 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.326 120.750 120.400 0.041 0.000 2.123 231 D HA -0.072 4.568 4.640 0.000 0.000 0.200 231 D C 1.668 178.026 176.300 0.096 0.000 0.976 231 D CA 0.944 55.007 54.000 0.105 0.000 0.831 231 D CB 0.141 41.041 40.800 0.167 0.000 0.974 231 D HN -0.027 nan 8.370 nan 0.000 0.469 232 K N -0.268 120.071 120.400 -0.102 0.000 2.211 232 K HA -0.031 4.289 4.320 0.000 0.000 0.203 232 K C 1.959 178.509 176.600 -0.083 0.000 1.050 232 K CA 0.610 56.724 56.287 -0.287 0.000 0.945 232 K CB 0.158 32.260 32.500 -0.662 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.126 120.660 120.570 -0.060 0.000 2.270 233 I HA -0.267 3.903 4.170 0.000 0.000 0.239 233 I C 2.326 178.508 176.117 0.107 0.000 1.080 233 I CA 0.648 61.942 61.300 -0.011 0.000 1.383 233 I CB -0.296 37.665 38.000 -0.065 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.181 120.555 119.300 0.123 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.970 178.029 174.990 0.116 0.000 1.236 234 C CA 1.041 60.128 59.018 0.116 0.000 1.735 234 C CB -1.843 25.958 27.740 0.102 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.959 107.932 108.800 0.151 0.000 2.514 235 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 235 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 235 G C 1.398 176.405 174.900 0.179 0.000 1.198 235 G CA 1.369 46.580 45.100 0.185 0.000 0.780 235 G HN 0.583 nan 8.290 nan 0.000 0.565 236 Y N 1.048 121.390 120.300 0.070 0.000 2.128 236 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 236 Y C 2.964 178.867 175.900 0.005 0.000 1.154 236 Y CA 2.039 60.163 58.100 0.040 0.000 1.149 236 Y CB -0.375 38.077 38.460 -0.014 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.313 120.313 119.914 0.142 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.644 178.702 176.094 -0.060 0.000 1.051 237 V CA 1.714 64.019 62.300 0.008 0.000 1.036 237 V CB -1.558 30.286 31.823 0.035 0.000 0.654 237 V HN 0.585 nan 8.190 nan 0.000 0.451 238 A N 0.679 123.489 122.820 -0.016 0.000 1.902 238 A HA -0.111 4.209 4.320 0.000 0.000 0.217 238 A C 2.421 179.973 177.584 -0.053 0.000 1.181 238 A CA 1.916 53.938 52.037 -0.026 0.000 0.623 238 A CB -1.261 17.741 19.000 0.004 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.720 108.055 108.800 -0.041 0.000 2.470 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.220 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.220 239 G C 1.422 176.298 174.900 -0.040 0.000 1.121 239 G CA 1.211 46.315 45.100 0.005 0.000 0.766 239 G HN 0.720 nan 8.290 nan 0.000 0.553 240 G N 1.064 109.786 108.800 -0.131 0.000 2.422 240 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 240 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 240 G C 1.756 176.601 174.900 -0.092 0.000 1.146 240 G CA 0.697 45.721 45.100 -0.126 0.000 0.769 240 G HN 0.440 nan 8.290 nan 0.000 0.547 241 L N -0.439 120.723 121.223 -0.102 0.000 2.051 241 L HA -0.171 4.169 4.340 0.000 0.000 0.214 241 L C 2.867 179.654 176.870 -0.140 0.000 1.076 241 L CA 2.039 56.821 54.840 -0.097 0.000 0.758 241 L CB -0.277 41.727 42.059 -0.090 0.000 0.890 241 L HN 0.375 nan 8.230 nan 0.000 0.433 242 M N -2.319 117.127 119.600 -0.257 0.000 2.447 242 M HA -0.094 4.386 4.480 0.000 0.000 0.266 242 M C 1.812 177.884 176.300 -0.379 0.000 1.120 242 M CA 1.229 56.287 55.300 -0.403 0.000 1.166 242 M CB 0.224 32.387 32.600 -0.729 0.000 1.349 242 M HN 0.041 nan 8.290 nan 0.000 0.463 243 Y N -0.379 119.884 120.300 -0.063 0.000 2.503 243 Y HA 0.369 4.919 4.550 0.000 0.000 0.278 243 Y C 2.362 178.227 175.900 -0.058 0.000 1.111 243 Y CA 0.591 58.654 58.100 -0.062 0.000 1.270 243 Y CB -0.512 37.896 38.460 -0.087 0.000 1.063 243 Y HN 0.323 nan 8.280 nan 0.000 0.548 244 A N -0.160 122.691 122.820 0.053 0.000 2.178 244 A HA 0.281 4.601 4.320 0.000 0.000 0.211 244 A C 2.365 179.963 177.584 0.024 0.000 1.157 244 A CA 0.811 52.865 52.037 0.029 0.000 0.780 244 A CB -0.799 18.199 19.000 -0.003 0.000 0.828 244 A HN 0.287 nan 8.150 nan 0.000 0.476 245 A N 1.554 124.378 122.820 0.007 0.000 1.957 245 A HA -0.240 4.080 4.320 0.000 0.000 0.224 245 A C 0.302 177.896 177.584 0.016 0.000 1.287 245 A CA 2.458 54.495 52.037 -0.000 0.000 0.682 245 A CB -1.928 17.061 19.000 -0.019 0.000 0.833 245 A HN 0.500 nan 8.150 nan 0.000 0.482 246 P HA -0.100 nan 4.420 nan 0.000 0.220 246 P C 0.855 178.173 177.300 0.030 0.000 1.148 246 P CA 1.574 64.691 63.100 0.028 0.000 0.803 246 P CB -0.102 31.618 31.700 0.033 0.000 0.782 247 K N -1.033 119.387 120.400 0.034 0.000 2.400 247 K HA 0.030 4.350 4.320 0.000 0.000 0.194 247 K C 1.199 177.824 176.600 0.041 0.000 1.033 247 K CA 0.033 56.344 56.287 0.039 0.000 1.021 247 K CB -0.031 32.497 32.500 0.047 0.000 0.808 247 K HN -0.010 nan 8.250 nan 0.000 0.505 248 R N 1.689 122.211 120.500 0.037 0.000 2.234 248 R HA 0.052 4.392 4.340 0.000 0.000 0.324 248 R C 0.426 176.750 176.300 0.041 0.000 1.054 248 R CA 0.024 56.150 56.100 0.044 0.000 0.912 248 R CB 0.444 30.765 30.300 0.036 0.000 1.030 248 R HN 0.023 nan 8.270 nan 0.000 0.455 249 K N 2.333 122.763 120.400 0.049 0.000 2.274 249 K HA 0.181 4.501 4.320 0.000 0.000 0.219 249 K C 0.524 177.144 176.600 0.033 0.000 1.058 249 K CA 0.024 56.334 56.287 0.038 0.000 0.920 249 K CB -0.559 31.964 32.500 0.038 0.000 1.124 249 K HN 0.558 nan 8.250 nan 0.000 0.464 250 S N 0.000 115.723 115.700 0.038 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.215 58.200 0.025 0.000 1.107 250 S CB 0.000 63.214 63.200 0.023 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517