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 3dsy_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 1.187 122.427 121.223 0.028 0.000 1.971 12 L HA 0.002 4.342 4.340 0.000 0.000 0.215 12 L C 2.783 179.682 176.870 0.048 0.000 1.072 12 L CA 3.188 58.049 54.840 0.036 0.000 0.758 12 L CB -1.554 40.520 42.059 0.025 0.000 0.889 12 L HN 0.744 nan 8.230 nan 0.000 0.433 13 A N -1.701 121.144 122.820 0.041 0.000 1.903 13 A HA -0.297 4.023 4.320 0.000 0.000 0.219 13 A C 2.460 180.091 177.584 0.078 0.000 1.191 13 A CA 2.511 54.577 52.037 0.049 0.000 0.638 13 A CB -1.094 17.928 19.000 0.037 0.000 0.823 13 A HN 0.511 nan 8.150 nan 0.000 0.451 14 S N -0.891 114.852 115.700 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 1.361 59.614 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 0.483 nan 8.310 nan 0.000 0.480 15 L N 1.946 123.243 121.223 0.123 0.000 1.988 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.424 179.422 176.870 0.213 0.000 1.071 15 L CA 2.020 56.964 54.840 0.173 0.000 0.744 15 L CB -1.199 40.929 42.059 0.114 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.433 122.475 122.820 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 0.194 0.000 1.193 16 A CA 2.384 54.500 52.037 0.133 0.000 0.629 16 A CB -1.136 17.910 19.000 0.077 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.894 118.805 120.570 0.215 0.000 2.315 17 I HA -0.180 3.990 4.170 0.000 0.000 0.248 17 I C 2.182 178.577 176.117 0.464 0.000 1.117 17 I CA 1.569 63.044 61.300 0.292 0.000 1.404 17 I CB -0.473 37.688 38.000 0.269 0.000 1.071 17 I HN 0.500 nan 8.210 nan 0.000 0.419 18 Y N 0.617 121.080 120.300 0.271 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.517 178.566 175.900 0.248 0.000 1.137 18 Y CA 1.759 60.019 58.100 0.267 0.000 1.163 18 Y CB -0.709 37.846 38.460 0.157 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.445 116.222 115.700 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 0.042 0.000 1.035 19 S CA 1.648 59.852 58.200 0.006 0.000 1.018 19 S CB -0.930 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 0.699 120.661 119.950 0.020 0.000 2.113 20 F HA -0.043 4.484 4.527 0.000 0.000 0.297 20 F C 1.765 177.544 175.800 -0.035 0.000 1.103 20 F CA 1.094 59.081 58.000 -0.021 0.000 1.248 20 F CB -0.447 38.469 39.000 -0.140 0.000 0.999 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 W N 0.599 121.983 121.300 0.141 0.000 2.424 21 W HA -0.164 4.496 4.660 0.000 0.000 0.264 21 W C 2.124 178.579 176.519 -0.106 0.000 1.229 21 W CA 0.964 58.335 57.345 0.043 0.000 1.208 21 W CB -0.297 29.226 29.460 0.105 0.000 1.127 21 W HN 0.084 nan 8.180 nan 0.000 0.588 22 I N -1.752 118.829 120.570 0.019 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.263 178.314 176.117 -0.110 0.000 1.099 22 I CA 0.600 61.857 61.300 -0.070 0.000 1.422 22 I CB -0.783 37.116 38.000 -0.168 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.002 121.784 119.950 -0.279 0.000 2.063 23 F HA -0.326 4.201 4.527 0.000 0.000 0.298 23 F C 2.241 177.842 175.800 -0.331 0.000 1.109 23 F CA 1.841 59.646 58.000 -0.325 0.000 1.212 23 F CB -0.582 38.143 39.000 -0.459 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.753 121.572 121.223 -0.673 0.000 2.079 24 L HA -0.088 4.252 4.340 0.000 0.000 0.210 24 L C 2.428 179.115 176.870 -0.306 0.000 1.081 24 L CA 2.071 56.553 54.840 -0.597 0.000 0.752 24 L CB -1.584 40.177 42.059 -0.496 0.000 0.896 24 L HN 0.263 nan 8.230 nan 0.000 0.433 25 A N -0.997 121.728 122.820 -0.159 0.000 1.930 25 A HA 0.006 4.326 4.320 0.000 0.000 0.217 25 A C 2.305 179.872 177.584 -0.028 0.000 1.175 25 A CA 1.336 53.357 52.037 -0.026 0.000 0.627 25 A CB -1.306 17.707 19.000 0.022 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.402 108.323 108.800 -0.125 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 1.462 176.354 174.900 -0.013 0.000 1.138 26 G CA 0.968 46.036 45.100 -0.053 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.539 27 L N 0.779 121.842 121.223 -0.266 0.000 1.994 27 L HA 0.057 4.397 4.340 0.000 0.000 0.208 27 L C 2.592 179.464 176.870 0.003 0.000 1.071 27 L CA 1.548 56.251 54.840 -0.229 0.000 0.745 27 L CB -0.414 41.290 42.059 -0.591 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.237 119.321 120.570 -0.019 0.000 2.335 28 I HA -0.338 3.832 4.170 0.000 0.000 0.251 28 I C 2.395 178.536 176.117 0.040 0.000 1.129 28 I CA 1.755 63.066 61.300 0.018 0.000 1.402 28 I CB -0.470 37.564 38.000 0.057 0.000 1.069 28 I HN 0.435 nan 8.210 nan 0.000 0.424 29 Y N 0.658 120.989 120.300 0.052 0.000 2.200 29 Y HA -0.345 4.205 4.550 0.000 0.000 0.290 29 Y C 2.576 178.506 175.900 0.050 0.000 1.137 29 Y CA 1.671 59.868 58.100 0.161 0.000 1.163 29 Y CB -0.566 38.007 38.460 0.189 0.000 0.988 29 Y HN 0.215 nan 8.280 nan 0.000 0.518 30 Y N 0.491 120.783 120.300 -0.013 0.000 2.049 30 Y HA -0.295 4.256 4.550 0.000 0.000 0.277 30 Y C 2.151 177.937 175.900 -0.190 0.000 1.143 30 Y CA 2.121 60.163 58.100 -0.096 0.000 1.115 30 Y CB -0.953 37.485 38.460 -0.036 0.000 0.975 30 Y HN 0.162 nan 8.280 nan 0.000 0.487 31 L N 0.104 121.123 121.223 -0.339 0.000 2.034 31 L HA -0.333 4.007 4.340 0.000 0.000 0.217 31 L C 2.662 179.238 176.870 -0.490 0.000 1.077 31 L CA 2.062 56.642 54.840 -0.435 0.000 0.769 31 L CB -0.805 41.154 42.059 -0.166 0.000 0.890 31 L HN 0.331 nan 8.230 nan 0.000 0.435 32 Q N 0.102 119.600 119.800 -0.502 0.000 2.050 32 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 32 Q C 2.220 177.804 176.000 -0.693 0.000 0.980 32 Q CA 2.695 58.095 55.803 -0.671 0.000 0.840 32 Q CB -0.558 27.514 28.738 -1.111 0.000 0.898 32 Q HN 0.612 nan 8.270 nan 0.000 0.424 33 T N -1.640 112.496 114.554 -0.697 0.000 2.881 33 T HA -0.092 4.258 4.350 0.000 0.000 0.270 33 T C 1.405 175.842 174.700 -0.438 0.000 1.068 33 T CA 1.227 63.001 62.100 -0.542 0.000 1.131 33 T CB -0.218 68.365 68.868 -0.475 0.000 0.871 33 T HN 0.217 nan 8.240 nan 0.000 0.479 34 E N 1.586 121.491 120.200 -0.491 0.000 2.208 34 E HA 0.021 4.371 4.350 0.000 0.000 0.193 34 E C 1.642 178.069 176.600 -0.289 0.000 0.988 34 E CA 0.465 56.628 56.400 -0.394 0.000 0.828 34 E CB -0.284 29.097 29.700 -0.532 0.000 0.763 34 E HN 0.632 nan 8.360 nan 0.000 0.478 35 N N 0.055 118.560 118.700 -0.324 0.000 2.383 35 N HA 0.087 4.827 4.740 0.000 0.000 0.192 35 N C 0.792 176.152 175.510 -0.250 0.000 1.141 35 N CA 0.130 53.039 53.050 -0.235 0.000 0.851 35 N CB 0.253 38.605 38.487 -0.225 0.000 0.976 35 N HN 0.165 nan 8.380 nan 0.000 0.465 36 M N -0.327 119.059 119.600 -0.357 0.000 2.549 36 M HA 0.179 4.659 4.480 0.000 0.000 0.273 36 M C 1.273 177.438 176.300 -0.225 0.000 1.213 36 M CA 0.006 54.989 55.300 -0.529 0.000 0.976 36 M CB 0.428 32.572 32.600 -0.760 0.000 1.457 36 M HN -0.077 nan 8.290 nan 0.000 0.485 37 R N 0.293 120.729 120.500 -0.107 0.000 2.240 37 R HA 0.082 4.422 4.340 0.000 0.000 0.203 37 R C 0.118 176.448 176.300 0.049 0.000 1.011 37 R CA 0.728 56.815 56.100 -0.023 0.000 1.007 37 R CB 0.468 30.764 30.300 -0.007 0.000 0.911 37 R HN 0.325 nan 8.270 nan 0.000 0.468 38 E N -1.136 119.116 120.200 0.087 0.000 2.336 38 E HA 0.249 4.599 4.350 0.000 0.000 0.267 38 E C 0.201 176.905 176.600 0.174 0.000 0.906 38 E CA -0.259 56.202 56.400 0.103 0.000 0.781 38 E CB 1.820 31.556 29.700 0.061 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.993 109.842 108.800 0.082 0.000 2.205 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.269 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.269 39 G C -0.257 174.581 174.900 -0.104 0.000 0.977 39 G CA 0.935 46.027 45.100 -0.013 0.000 0.652 39 G HN 0.385 nan 8.290 nan 0.000 0.539 40 Y N 1.103 121.389 120.300 -0.022 0.000 2.496 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 40 Y C -1.361 174.532 175.900 -0.012 0.000 1.140 40 Y CA -1.975 56.114 58.100 -0.018 0.000 1.166 40 Y CB 1.630 40.077 38.460 -0.022 0.000 1.249 40 Y HN 0.010 nan 8.280 nan 0.000 0.479 41 P HA 0.189 nan 4.420 nan 0.000 0.276 41 P C -0.710 176.547 177.300 -0.071 0.000 1.261 41 P CA -0.339 62.842 63.100 0.136 0.000 0.800 41 P CB 1.068 32.834 31.700 0.110 0.000 1.066 42 L N 0.304 121.447 121.223 -0.133 0.000 2.482 42 L HA 0.127 4.467 4.340 0.000 0.000 0.273 42 L C 1.126 177.944 176.870 -0.087 0.000 1.228 42 L CA 0.613 55.346 54.840 -0.179 0.000 0.827 42 L CB -0.375 41.602 42.059 -0.136 0.000 1.099 42 L HN 0.434 nan 8.230 nan 0.000 0.494 43 E N 0.266 120.411 120.200 -0.091 0.000 2.416 43 E HA 0.361 4.711 4.350 0.000 0.000 0.273 43 E C -1.223 175.350 176.600 -0.045 0.000 0.935 43 E CA -1.002 55.364 56.400 -0.058 0.000 0.784 43 E CB 1.630 31.290 29.700 -0.066 0.000 1.301 43 E HN 0.466 nan 8.360 nan 0.000 0.454 44 N N 0.931 119.615 118.700 -0.027 0.000 2.463 44 N HA 0.067 4.807 4.740 0.000 0.000 0.270 44 N C 0.421 175.921 175.510 -0.017 0.000 1.205 44 N CA -0.023 53.021 53.050 -0.010 0.000 0.974 44 N CB 0.674 39.161 38.487 0.002 0.000 1.197 44 N HN 0.507 nan 8.380 nan 0.000 0.504 45 E N -0.146 120.058 120.200 0.007 0.000 2.331 45 E HA -0.192 4.158 4.350 0.000 0.000 0.199 45 E C 0.078 176.666 176.600 -0.021 0.000 1.008 45 E CA 0.985 57.385 56.400 -0.001 0.000 0.843 45 E CB 0.016 29.783 29.700 0.111 0.000 0.761 45 E HN 0.537 nan 8.360 nan 0.000 0.507 46 D N -1.281 119.115 120.400 -0.005 0.000 2.360 46 D HA 0.053 4.693 4.640 0.000 0.000 0.210 46 D C 1.333 177.618 176.300 -0.025 0.000 1.047 46 D CA 0.681 54.675 54.000 -0.010 0.000 0.854 46 D CB 0.413 41.215 40.800 0.004 0.000 0.936 46 D HN 0.160 nan 8.370 nan 0.000 0.514 47 G N 0.248 109.028 108.800 -0.033 0.000 2.194 47 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 47 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 47 G C 0.506 175.391 174.900 -0.026 0.000 0.987 47 G CA 0.263 45.340 45.100 -0.038 0.000 0.635 47 G HN 0.749 nan 8.290 nan 0.000 0.520 48 T N 0.713 115.257 114.554 -0.018 0.000 2.919 48 T HA 0.540 4.890 4.350 0.000 0.000 0.302 48 T C -2.180 172.513 174.700 -0.011 0.000 1.031 48 T CA -1.068 61.025 62.100 -0.011 0.000 1.127 48 T CB 1.583 70.449 68.868 -0.005 0.000 0.952 48 T HN 0.144 nan 8.240 nan 0.000 0.540 49 P HA 0.270 nan 4.420 nan 0.000 0.263 49 P C -0.066 177.234 177.300 -0.000 0.000 1.195 49 P CA -0.225 62.873 63.100 -0.004 0.000 0.762 49 P CB -0.095 31.608 31.700 0.005 0.000 0.799 50 A N 3.813 126.630 122.820 -0.004 0.000 2.425 50 A HA 0.390 4.710 4.320 0.000 0.000 0.242 50 A C 1.621 179.213 177.584 0.013 0.000 1.077 50 A CA 0.386 52.424 52.037 0.001 0.000 0.781 50 A CB -0.098 18.898 19.000 -0.007 0.000 1.020 50 A HN 0.561 nan 8.150 nan 0.000 0.494 51 A N 1.643 124.472 122.820 0.015 0.000 1.930 51 A HA 0.050 4.370 4.320 0.000 0.000 0.215 51 A C 0.711 178.310 177.584 0.025 0.000 1.176 51 A CA 1.191 53.239 52.037 0.018 0.000 0.632 51 A CB -0.451 18.558 19.000 0.015 0.000 0.819 51 A HN 0.872 nan 8.150 nan 0.000 0.445 52 N N 0.597 119.314 118.700 0.028 0.000 2.558 52 N HA 0.335 5.075 4.740 0.000 0.000 0.242 52 N C -0.289 175.255 175.510 0.056 0.000 0.979 52 N CA -0.349 52.723 53.050 0.037 0.000 0.931 52 N CB 1.325 39.830 38.487 0.031 0.000 1.122 52 N HN 0.150 nan 8.380 nan 0.000 0.508 53 Q N 1.493 121.337 119.800 0.074 0.000 2.280 53 Q HA 0.203 4.543 4.340 0.000 0.000 0.201 53 Q C 0.743 176.838 176.000 0.158 0.000 0.890 53 Q CA -0.178 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.604 29.419 28.738 0.127 0.000 1.081 53 Q HN 0.865 nan 8.270 nan 0.000 0.502 54 G N 2.131 111.001 108.800 0.116 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 -2.090 172.847 174.900 0.061 0.000 1.344 54 G CA -0.464 44.710 45.100 0.124 0.000 0.855 54 G HN 0.083 nan 8.290 nan 0.000 0.537 55 P HA 0.145 nan 4.420 nan 0.000 0.223 55 P C 0.637 177.800 177.300 -0.228 0.000 1.151 55 P CA 0.851 63.819 63.100 -0.220 0.000 0.787 55 P CB 0.041 31.449 31.700 -0.487 0.000 0.788 56 F N 2.016 121.982 119.950 0.028 0.000 2.427 56 F HA 0.294 4.821 4.527 0.000 0.000 0.352 56 F C -1.517 174.256 175.800 -0.045 0.000 1.100 56 F CA -2.512 55.471 58.000 -0.028 0.000 1.191 56 F CB -0.440 38.453 39.000 -0.179 0.000 1.128 56 F HN -0.120 nan 8.300 nan 0.000 0.533 57 P HA 0.179 nan 4.420 nan 0.000 0.274 57 P C -0.369 176.938 177.300 0.011 0.000 1.246 57 P CA -0.524 62.621 63.100 0.076 0.000 0.795 57 P CB 0.822 32.580 31.700 0.096 0.000 1.006 58 L N 2.385 123.608 121.223 0.000 0.000 2.456 58 L HA 0.184 4.525 4.340 0.000 0.000 0.272 58 L C -1.682 175.160 176.870 -0.046 0.000 1.189 58 L CA -1.503 53.311 54.840 -0.044 0.000 0.846 58 L CB -0.108 41.949 42.059 -0.004 0.000 1.111 58 L HN 0.301 nan 8.230 nan 0.000 0.475 59 P HA 0.121 nan 4.420 nan 0.000 0.274 59 P C -1.129 176.152 177.300 -0.032 0.000 1.237 59 P CA -0.515 62.546 63.100 -0.064 0.000 0.793 59 P CB 0.457 32.094 31.700 -0.105 0.000 0.977 60 K N 2.171 122.563 120.400 -0.013 0.000 2.412 60 K HA 0.190 4.510 4.320 0.000 0.000 0.281 60 K C -1.910 174.673 176.600 -0.028 0.000 1.027 60 K CA -1.166 55.115 56.287 -0.010 0.000 0.989 60 K CB -0.618 31.882 32.500 0.000 0.000 0.935 60 K HN 0.411 nan 8.250 nan 0.000 0.475 61 P HA -0.039 nan 4.420 nan 0.000 0.269 61 P C -1.093 176.163 177.300 -0.074 0.000 1.215 61 P CA -0.027 63.048 63.100 -0.042 0.000 0.780 61 P CB 0.440 32.124 31.700 -0.027 0.000 0.898 62 K N -0.251 120.078 120.400 -0.119 0.000 2.371 62 K HA 0.655 4.975 4.320 0.000 0.000 0.251 62 K C -1.244 175.182 176.600 -0.291 0.000 0.934 62 K CA -0.657 55.496 56.287 -0.225 0.000 0.798 62 K CB 1.376 33.691 32.500 -0.309 0.000 1.204 62 K HN 0.191 nan 8.250 nan 0.000 0.427 63 T N 3.184 117.555 114.554 -0.304 0.000 2.792 63 T HA 0.424 4.774 4.350 0.000 0.000 0.280 63 T C -1.109 173.414 174.700 -0.295 0.000 0.990 63 T CA -0.471 61.498 62.100 -0.218 0.000 0.960 63 T CB 0.115 68.925 68.868 -0.096 0.000 0.939 63 T HN 0.352 nan 8.240 nan 0.000 0.439 64 F N 2.616 122.561 119.950 -0.009 0.000 2.408 64 F HA 0.502 5.030 4.527 0.000 0.000 0.344 64 F C 0.584 176.374 175.800 -0.017 0.000 1.112 64 F CA -1.277 56.715 58.000 -0.014 0.000 1.096 64 F CB 0.733 39.723 39.000 -0.016 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.486 65 I N 5.441 126.108 120.570 0.162 0.000 2.291 65 I HA 0.182 4.352 4.170 0.000 0.000 0.290 65 I C -0.470 175.680 176.117 0.055 0.000 1.050 65 I CA -0.327 61.020 61.300 0.078 0.000 1.245 65 I CB 0.317 38.341 38.000 0.041 0.000 1.405 65 I HN 0.325 nan 8.210 nan 0.000 0.478 66 L N 8.462 129.703 121.223 0.030 0.000 2.367 66 L HA 0.323 4.663 4.340 0.000 0.000 0.275 66 L C -1.915 174.901 176.870 -0.090 0.000 1.129 66 L CA -1.808 53.013 54.840 -0.031 0.000 0.839 66 L CB -0.217 41.829 42.059 -0.021 0.000 1.133 66 L HN 0.303 nan 8.230 nan 0.000 0.453 67 P HA 0.028 nan 4.420 nan 0.000 0.271 67 P C -0.417 176.677 177.300 -0.344 0.000 1.244 67 P CA -0.057 62.821 63.100 -0.370 0.000 0.793 67 P CB 0.204 31.477 31.700 -0.713 0.000 0.984 68 H N -0.999 118.066 119.070 -0.008 0.000 2.862 68 H HA -0.152 4.404 4.556 0.000 0.000 0.290 68 H C 1.069 176.399 175.328 0.002 0.000 1.211 68 H CA 0.996 57.039 56.048 -0.008 0.000 1.140 68 H CB -2.505 27.249 29.762 -0.014 0.000 1.341 68 H HN 0.917 nan 8.280 nan 0.000 0.392 69 G N 0.408 109.255 108.800 0.077 0.000 2.323 69 G HA2 -0.398 3.562 3.960 0.000 0.000 0.292 69 G HA3 -0.398 3.562 3.960 0.000 0.000 0.292 69 G C 0.995 175.921 174.900 0.045 0.000 1.040 69 G CA 0.523 45.654 45.100 0.050 0.000 0.942 69 G HN 0.640 nan 8.290 nan 0.000 0.506 70 R N -0.174 120.346 120.500 0.034 0.000 2.356 70 R HA 0.395 4.735 4.340 0.000 0.000 0.234 70 R C 1.682 177.997 176.300 0.024 0.000 0.929 70 R CA 0.744 56.863 56.100 0.031 0.000 1.084 70 R CB 0.052 30.367 30.300 0.026 0.000 1.105 70 R HN 1.419 nan 8.270 nan 0.000 0.515 71 G N 0.622 109.436 108.800 0.023 0.000 2.482 71 G HA2 -0.276 3.684 3.960 0.000 0.000 0.214 71 G HA3 -0.276 3.684 3.960 0.000 0.000 0.214 71 G C -0.274 174.645 174.900 0.032 0.000 1.271 71 G CA -0.322 44.794 45.100 0.026 0.000 0.944 71 G HN 0.260 nan 8.290 nan 0.000 0.568 72 T N -2.387 112.191 114.554 0.040 0.000 2.916 72 T HA 0.771 5.121 4.350 0.000 0.000 0.292 72 T C -0.942 173.803 174.700 0.075 0.000 1.064 72 T CA -0.074 62.062 62.100 0.059 0.000 1.011 72 T CB 2.152 71.045 68.868 0.042 0.000 1.152 72 T HN 2.052 nan 8.240 nan 0.000 0.510 73 L N 0.922 122.218 121.223 0.122 0.000 2.409 73 L HA 0.735 5.075 4.340 0.000 0.000 0.272 73 L C -0.955 176.003 176.870 0.147 0.000 0.980 73 L CA -0.108 54.818 54.840 0.144 0.000 0.826 73 L CB 2.224 44.399 42.059 0.192 0.000 1.268 73 L HN 0.946 nan 8.230 nan 0.000 0.407 74 T N 5.031 119.638 114.554 0.088 0.000 2.786 74 T HA 0.716 5.066 4.350 0.000 0.000 0.283 74 T C -0.775 173.958 174.700 0.055 0.000 0.992 74 T CA -0.420 61.705 62.100 0.042 0.000 0.954 74 T CB 1.251 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 1.936 121.880 119.914 0.050 0.000 2.789 75 V HA 0.778 4.898 4.120 0.000 0.000 0.311 75 V C -2.758 173.344 176.094 0.013 0.000 1.073 75 V CA -3.119 59.215 62.300 0.056 0.000 0.921 75 V CB 1.833 33.728 31.823 0.119 0.000 1.009 75 V HN 0.536 nan 8.190 nan 0.000 0.426 76 P HA 0.493 nan 4.420 nan 0.000 0.272 76 P C 0.029 177.346 177.300 0.028 0.000 1.230 76 P CA 0.575 63.692 63.100 0.028 0.000 0.788 76 P CB 1.396 33.111 31.700 0.025 0.000 0.949 77 G N 0.684 109.505 108.800 0.035 0.000 2.721 77 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 77 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 77 G C -3.058 171.858 174.900 0.028 0.000 1.383 77 G CA -1.158 43.960 45.100 0.029 0.000 0.788 77 G HN 0.297 nan 8.290 nan 0.000 0.500 78 P HA 0.198 nan 4.420 nan 0.000 0.262 78 P C -0.613 176.696 177.300 0.016 0.000 1.199 78 P CA 0.332 63.443 63.100 0.017 0.000 0.763 78 P CB 0.684 32.392 31.700 0.014 0.000 0.790 79 E N 1.313 121.519 120.200 0.011 0.000 2.216 79 E HA 0.475 4.825 4.350 0.000 0.000 0.279 79 E C -0.359 176.236 176.600 -0.008 0.000 0.997 79 E CA -0.366 56.035 56.400 0.003 0.000 0.817 79 E CB 2.012 31.711 29.700 -0.002 0.000 1.096 79 E HN 0.322 nan 8.360 nan 0.000 0.393 80 S N 1.898 117.591 115.700 -0.012 0.000 2.548 80 S HA 0.114 4.584 4.470 0.000 0.000 0.278 80 S C 0.391 174.973 174.600 -0.030 0.000 1.150 80 S CA -0.559 57.629 58.200 -0.021 0.000 0.907 80 S CB 1.108 64.301 63.200 -0.011 0.000 1.108 80 S HN 0.355 nan 8.310 nan 0.000 0.459 81 E N 1.741 121.911 120.200 -0.051 0.000 2.110 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C -0.209 176.350 176.600 -0.068 0.000 0.988 81 E CA 1.102 57.455 56.400 -0.079 0.000 0.804 81 E CB -0.223 29.411 29.700 -0.110 0.000 0.745 81 E HN 0.813 nan 8.360 nan 0.000 0.458 82 D N 0.151 120.526 120.400 -0.042 0.000 2.772 82 D HA -0.199 4.441 4.640 0.000 0.000 0.233 82 D C -0.282 176.012 176.300 -0.009 0.000 1.143 82 D CA 1.279 55.273 54.000 -0.010 0.000 0.700 82 D CB -1.197 39.615 40.800 0.020 0.000 1.076 82 D HN 0.410 nan 8.370 nan 0.000 0.430 83 R N -2.538 117.925 120.500 -0.062 0.000 2.664 83 R HA 0.608 4.948 4.340 0.000 0.000 0.260 83 R C -3.238 172.997 176.300 -0.108 0.000 1.062 83 R CA -1.447 54.602 56.100 -0.084 0.000 0.902 83 R CB 0.607 30.759 30.300 -0.247 0.000 1.258 83 R HN -0.245 nan 8.270 nan 0.000 0.465 84 P HA 0.271 nan 4.420 nan 0.000 0.275 84 P C -0.647 176.590 177.300 -0.105 0.000 1.228 84 P CA -0.460 62.601 63.100 -0.065 0.000 0.786 84 P CB 0.502 32.186 31.700 -0.026 0.000 0.927 85 I N 1.324 121.837 120.570 -0.095 0.000 2.389 85 I HA 0.312 4.482 4.170 0.000 0.000 0.288 85 I C 0.451 176.527 176.117 -0.067 0.000 0.999 85 I CA -1.547 59.688 61.300 -0.107 0.000 1.129 85 I CB 0.796 38.723 38.000 -0.122 0.000 1.288 85 I HN 0.361 nan 8.210 nan 0.000 0.444 86 A N 8.420 131.206 122.820 -0.057 0.000 3.157 86 A HA 0.665 4.985 4.320 0.000 0.000 0.276 86 A C -0.201 177.370 177.584 -0.021 0.000 1.524 86 A CA -0.161 51.857 52.037 -0.032 0.000 1.236 86 A CB -0.372 18.612 19.000 -0.027 0.000 1.173 86 A HN 0.650 nan 8.150 nan 0.000 0.595 87 L N 0.653 121.868 121.223 -0.012 0.000 2.401 87 L HA 0.818 5.158 4.340 0.000 0.000 0.266 87 L C 0.001 176.906 176.870 0.058 0.000 0.991 87 L CA -0.643 54.212 54.840 0.026 0.000 0.818 87 L CB 2.334 44.402 42.059 0.015 0.000 1.321 87 L HN 0.443 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 0.675 4.996 4.320 0.000 0.000 0.306 88 A C -0.686 176.970 177.584 0.120 0.000 1.054 88 A CA -0.668 51.426 52.037 0.095 0.000 0.724 88 A CB 1.596 20.620 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.325 120.897 120.500 0.120 0.000 2.698 89 R HA 0.212 4.552 4.340 0.000 0.000 0.266 89 R C 1.126 177.380 176.300 -0.077 0.000 1.026 89 R CA 1.170 57.260 56.100 -0.018 0.000 1.102 89 R CB 0.418 30.726 30.300 0.014 0.000 0.978 89 R HN 0.874 nan 8.270 nan 0.000 0.436 90 T N -0.914 113.551 114.554 -0.149 0.000 3.044 90 T HA 0.431 4.781 4.350 0.000 0.000 0.260 90 T C 0.178 174.772 174.700 -0.177 0.000 1.019 90 T CA 0.088 62.120 62.100 -0.114 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 0.801 123.489 122.820 -0.221 0.000 2.552 91 A HA 0.750 5.070 4.320 0.000 0.000 0.288 91 A C 0.643 178.109 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.329 0.000 0.713 91 A CB 0.983 19.543 19.000 -0.735 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.752 118.049 119.914 -0.188 0.000 3.621 92 V HA 0.352 4.472 4.120 0.000 0.000 0.285 92 V C 0.386 176.452 176.094 -0.048 0.000 1.346 92 V CA 0.975 63.219 62.300 -0.093 0.000 1.104 92 V CB -0.805 30.967 31.823 -0.085 0.000 0.913 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 S N -0.506 115.168 115.700 -0.043 0.000 2.634 93 S HA 0.623 5.093 4.470 0.000 0.000 0.296 93 S C -0.588 174.100 174.600 0.147 0.000 1.104 93 S CA -0.794 57.436 58.200 0.050 0.000 0.920 93 S CB 1.640 64.885 63.200 0.074 0.000 1.111 93 S HN 0.438 nan 8.310 nan 0.000 0.493 94 E N 0.001 120.285 120.200 0.139 0.000 2.415 94 E HA 0.420 4.770 4.350 0.000 0.000 0.262 94 E C 0.945 177.653 176.600 0.181 0.000 1.038 94 E CA 0.575 57.061 56.400 0.144 0.000 0.921 94 E CB 0.202 29.953 29.700 0.085 0.000 0.950 94 E HN 1.144 nan 8.360 nan 0.000 0.438 95 G N 1.697 110.570 108.800 0.121 0.000 2.163 95 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 95 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 95 G C -0.367 174.386 174.900 -0.246 0.000 0.991 95 G CA -0.595 44.472 45.100 -0.056 0.000 0.653 95 G HN 0.350 nan 8.290 nan 0.000 0.518 96 F N 1.254 121.166 119.950 -0.063 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.539 174.152 175.800 -0.181 0.000 1.061 96 F CA -2.371 55.566 58.000 -0.106 0.000 0.967 96 F CB 1.320 40.245 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 -1.134 176.060 177.300 -0.176 0.000 1.227 97 P CA 0.128 63.241 63.100 0.020 0.000 0.788 97 P CB 0.382 32.117 31.700 0.059 0.000 0.926 98 H N -0.427 118.677 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 0.000 0.000 0.332 98 H C -0.237 175.111 175.328 0.032 0.000 1.031 98 H CA -0.757 55.313 56.048 0.037 0.000 1.206 98 H CB 1.672 31.445 29.762 0.019 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.594 128.473 122.820 0.099 0.000 2.331 99 A HA 0.369 4.689 4.320 0.000 0.000 0.283 99 A C -2.295 175.321 177.584 0.054 0.000 1.142 99 A CA -1.544 50.534 52.037 0.068 0.000 0.812 99 A CB 0.082 19.104 19.000 0.037 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 0.841 178.133 177.300 -0.013 0.000 1.195 100 P CA 0.319 63.413 63.100 -0.010 0.000 0.768 100 P CB 0.538 32.197 31.700 -0.068 0.000 0.838 101 T N -0.709 113.836 114.554 -0.015 0.000 3.086 101 T HA 0.355 4.705 4.350 0.000 0.000 0.250 101 T C 0.937 175.625 174.700 -0.020 0.000 1.074 101 T CA 0.570 62.664 62.100 -0.011 0.000 0.988 101 T CB -0.154 68.711 68.868 -0.005 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.351 109.130 108.800 -0.035 0.000 3.354 102 G HA2 0.415 4.375 3.960 0.000 0.000 0.174 102 G HA3 0.415 4.375 3.960 0.000 0.000 0.174 102 G C -1.649 173.212 174.900 -0.065 0.000 1.140 102 G CA -0.330 44.749 45.100 -0.036 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.066 121.425 120.400 -0.068 0.000 2.373 103 D HA 0.420 5.060 4.640 0.000 0.000 0.227 103 D C -1.413 174.789 176.300 -0.164 0.000 1.091 103 D CA -2.073 51.863 54.000 -0.108 0.000 0.840 103 D CB 2.231 43.000 40.800 -0.051 0.000 1.060 103 D HN -0.121 nan 8.370 nan 0.000 0.502 104 P HA -0.130 nan 4.420 nan 0.000 0.218 104 P C 1.816 178.970 177.300 -0.244 0.000 1.149 104 P CA 0.946 63.815 63.100 -0.386 0.000 0.817 104 P CB 0.259 31.408 31.700 -0.918 0.000 0.785 105 M N 0.085 119.523 119.600 -0.270 0.000 2.066 105 M HA -0.141 4.339 4.480 0.000 0.000 0.259 105 M C 2.016 178.381 176.300 0.108 0.000 1.074 105 M CA 1.937 57.182 55.300 -0.093 0.000 1.114 105 M CB -1.559 30.956 32.600 -0.141 0.000 1.306 105 M HN -0.020 nan 8.290 nan 0.000 0.411 106 K N -0.007 120.447 120.400 0.090 0.000 2.152 106 K HA -0.178 4.142 4.320 0.000 0.000 0.206 106 K C 1.448 178.129 176.600 0.134 0.000 1.048 106 K CA 1.309 57.675 56.287 0.132 0.000 0.933 106 K CB -0.170 32.373 32.500 0.072 0.000 0.721 106 K HN 0.317 nan 8.250 nan 0.000 0.447 107 D N -0.838 119.611 120.400 0.082 0.000 2.305 107 D HA 0.017 4.657 4.640 0.000 0.000 0.206 107 D C 0.780 177.151 176.300 0.117 0.000 0.974 107 D CA 0.864 54.911 54.000 0.079 0.000 0.871 107 D CB 0.388 41.190 40.800 0.003 0.000 0.947 107 D HN 0.341 nan 8.370 nan 0.000 0.516 108 G N 0.934 109.819 108.800 0.142 0.000 2.248 108 G HA2 -0.171 3.789 3.960 0.000 0.000 0.263 108 G HA3 -0.171 3.789 3.960 0.000 0.000 0.263 108 G C 0.321 175.192 174.900 -0.049 0.000 1.082 108 G CA 0.453 45.652 45.100 0.166 0.000 0.863 108 G HN 0.384 nan 8.290 nan 0.000 0.495 109 V N -2.811 117.089 119.914 -0.024 0.000 3.103 109 V HA 1.038 5.159 4.120 0.000 0.000 0.318 109 V C 1.414 177.539 176.094 0.051 0.000 1.114 109 V CA 0.131 62.410 62.300 -0.036 0.000 1.020 109 V CB 1.337 33.133 31.823 -0.045 0.000 1.085 109 V HN 2.333 nan 8.190 nan 0.000 0.446 110 G N 1.495 110.333 108.800 0.063 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 -1.437 173.524 174.900 0.101 0.000 1.246 110 G CA 0.074 45.257 45.100 0.138 0.000 0.919 110 G HN 0.953 nan 8.290 nan 0.000 0.577 111 P HA 0.221 nan 4.420 nan 0.000 0.239 111 P C 0.961 178.309 177.300 0.081 0.000 1.184 111 P CA 1.818 64.940 63.100 0.038 0.000 0.760 111 P CB -0.064 31.599 31.700 -0.062 0.000 0.884 112 A N -0.863 122.048 122.820 0.152 0.000 2.387 112 A HA 0.257 4.577 4.320 0.000 0.000 0.234 112 A C 1.025 178.706 177.584 0.162 0.000 1.253 112 A CA -0.070 52.053 52.037 0.145 0.000 0.894 112 A CB -0.344 18.742 19.000 0.143 0.000 0.963 112 A HN 0.074 nan 8.150 nan 0.000 0.508 113 S N 1.627 117.382 115.700 0.093 0.000 2.563 113 S HA 0.291 4.761 4.470 0.000 0.000 0.284 113 S C -0.250 174.423 174.600 0.121 0.000 1.331 113 S CA 0.149 58.357 58.200 0.013 0.000 1.047 113 S CB 0.050 63.224 63.200 -0.043 0.000 0.859 113 S HN 0.635 nan 8.310 nan 0.000 0.514 114 W N 0.570 121.884 121.300 0.023 0.000 3.032 114 W HA 0.691 5.351 4.660 -0.000 0.000 0.335 114 W C -1.822 174.703 176.519 0.009 0.000 1.154 114 W CA -1.086 56.271 57.345 0.020 0.000 1.204 114 W CB 0.212 29.687 29.460 0.025 0.000 1.416 114 W HN 0.222 nan 8.180 nan 0.000 0.521 115 V N 2.549 122.640 119.914 0.295 0.000 2.532 115 V HA 0.463 4.584 4.120 0.000 0.000 0.295 115 V C 0.725 177.039 176.094 0.367 0.000 1.041 115 V CA -0.719 61.682 62.300 0.168 0.000 0.926 115 V CB 1.355 33.233 31.823 0.090 0.000 0.992 115 V HN 0.715 nan 8.190 nan 0.000 0.457 116 A N 5.446 128.421 122.820 0.258 0.000 3.030 116 A HA 0.230 4.550 4.320 0.000 0.000 0.273 116 A C 0.812 178.499 177.584 0.172 0.000 1.841 116 A CA -0.032 52.193 52.037 0.313 0.000 1.479 116 A CB -0.789 18.335 19.000 0.207 0.000 1.048 116 A HN 0.804 nan 8.150 nan 0.000 0.612 117 R N 0.283 120.880 120.500 0.162 0.000 2.738 117 R HA 0.251 4.591 4.340 0.000 0.000 0.275 117 R C 0.131 176.473 176.300 0.070 0.000 1.121 117 R CA -0.437 55.719 56.100 0.092 0.000 1.207 117 R CB 0.519 30.867 30.300 0.080 0.000 1.141 117 R HN 0.614 nan 8.270 nan 0.000 0.571 118 R N 0.665 121.193 120.500 0.047 0.000 2.643 118 R HA -0.056 4.284 4.340 0.000 0.000 0.270 118 R C 0.066 176.381 176.300 0.025 0.000 1.061 118 R CA 0.082 56.203 56.100 0.036 0.000 1.107 118 R CB 0.272 30.590 30.300 0.030 0.000 0.999 118 R HN 0.448 nan 8.270 nan 0.000 0.460 119 D N 3.374 123.784 120.400 0.017 0.000 3.134 119 D HA 0.164 4.804 4.640 0.000 0.000 0.248 119 D C -0.912 175.391 176.300 0.005 0.000 1.273 119 D CA 0.166 54.165 54.000 -0.001 0.000 0.904 119 D CB -0.213 40.582 40.800 -0.009 0.000 1.089 119 D HN 0.250 nan 8.370 nan 0.000 0.478 120 L N 0.998 122.230 121.223 0.015 0.000 2.422 120 L HA 0.501 4.842 4.340 0.000 0.000 0.264 120 L C -2.374 174.515 176.870 0.032 0.000 0.984 120 L CA -2.120 52.735 54.840 0.025 0.000 0.819 120 L CB 2.717 44.796 42.059 0.033 0.000 1.330 120 L HN -0.124 nan 8.230 nan 0.000 0.410 121 P HA 0.119 nan 4.420 nan 0.000 0.276 121 P C -0.931 176.409 177.300 0.066 0.000 1.244 121 P CA -0.467 62.667 63.100 0.055 0.000 0.801 121 P CB 0.684 32.423 31.700 0.065 0.000 1.006 122 E N 1.244 121.487 120.200 0.072 0.000 2.366 122 E HA 0.153 4.503 4.350 0.000 0.000 0.266 122 E C -0.606 176.049 176.600 0.091 0.000 1.015 122 E CA -0.202 56.243 56.400 0.074 0.000 0.906 122 E CB 0.067 29.808 29.700 0.069 0.000 0.979 122 E HN 0.326 nan 8.360 nan 0.000 0.443 123 L N 3.886 125.177 121.223 0.114 0.000 2.334 123 L HA 0.290 4.630 4.340 0.000 0.000 0.275 123 L C 0.415 177.370 176.870 0.142 0.000 1.036 123 L CA -1.168 53.750 54.840 0.131 0.000 0.807 123 L CB 1.057 43.236 42.059 0.201 0.000 1.231 123 L HN 0.650 nan 8.230 nan 0.000 0.438 124 D N 1.146 121.609 120.400 0.104 0.000 2.398 124 D HA 0.058 4.698 4.640 0.000 0.000 0.264 124 D C 1.291 177.648 176.300 0.095 0.000 1.263 124 D CA -0.133 53.924 54.000 0.095 0.000 1.037 124 D CB 0.432 41.301 40.800 0.114 0.000 1.101 124 D HN 0.564 nan 8.370 nan 0.000 0.551 125 G N -1.876 106.914 108.800 -0.017 0.000 2.470 125 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 125 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 125 G C 1.154 175.883 174.900 -0.285 0.000 1.121 125 G CA 0.628 45.645 45.100 -0.139 0.000 0.766 125 G HN 0.576 nan 8.290 nan 0.000 0.553 126 H N -0.530 118.470 119.070 -0.117 0.000 2.595 126 H HA 0.201 4.757 4.556 0.000 0.000 0.265 126 H C 2.102 177.027 175.328 -0.672 0.000 0.953 126 H CA 0.741 56.598 56.048 -0.318 0.000 1.197 126 H CB 0.797 30.376 29.762 -0.305 0.000 1.438 126 H HN 0.428 nan 8.280 nan 0.000 0.531 127 G N 1.119 109.524 108.800 -0.660 0.000 2.148 127 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 127 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 127 G C -0.294 174.354 174.900 -0.420 0.000 0.993 127 G CA -0.391 44.190 45.100 -0.865 0.000 0.661 127 G HN 0.374 nan 8.290 nan 0.000 0.518 128 H N 0.345 119.370 119.070 -0.075 0.000 2.502 128 H HA 0.451 5.007 4.556 0.000 0.000 0.338 128 H C 0.431 175.756 175.328 -0.004 0.000 1.155 128 H CA -1.094 54.937 56.048 -0.029 0.000 1.237 128 H CB 0.653 30.409 29.762 -0.010 0.000 1.534 128 H HN 0.105 nan 8.280 nan 0.000 0.523 129 N N 1.660 120.437 118.700 0.128 0.000 2.411 129 N HA -0.086 4.654 4.740 0.000 0.000 0.265 129 N C 1.369 176.924 175.510 0.075 0.000 1.266 129 N CA 0.240 53.338 53.050 0.080 0.000 0.889 129 N CB 0.834 39.349 38.487 0.048 0.000 1.069 129 N HN 0.605 nan 8.380 nan 0.000 0.476 130 K N 2.716 123.167 120.400 0.084 0.000 2.063 130 K HA -0.026 4.295 4.320 0.000 0.000 0.208 130 K C 0.104 176.742 176.600 0.064 0.000 1.048 130 K CA 1.054 57.389 56.287 0.080 0.000 0.928 130 K CB 0.162 32.715 32.500 0.087 0.000 0.713 130 K HN 0.535 nan 8.250 nan 0.000 0.442 131 I N 1.279 121.905 120.570 0.094 0.000 2.441 131 I HA 0.266 4.436 4.170 0.000 0.000 0.295 131 I C -0.699 175.463 176.117 0.075 0.000 0.994 131 I CA -0.790 60.590 61.300 0.134 0.000 1.144 131 I CB 1.957 40.118 38.000 0.269 0.000 1.314 131 I HN 0.018 nan 8.210 nan 0.000 0.445 132 K N 6.128 126.495 120.400 -0.054 0.000 2.502 132 K HA 0.476 4.796 4.320 0.000 0.000 0.257 132 K C -2.762 173.458 176.600 -0.632 0.000 0.938 132 K CA -1.738 54.340 56.287 -0.348 0.000 0.819 132 K CB 2.693 34.995 32.500 -0.330 0.000 1.333 132 K HN 0.182 nan 8.250 nan 0.000 0.434 133 P HA 0.045 nan 4.420 nan 0.000 0.271 133 P C 0.224 177.207 177.300 -0.528 0.000 1.216 133 P CA 0.032 62.401 63.100 -1.217 0.000 0.776 133 P CB 0.600 31.550 31.700 -1.249 0.000 0.881 134 M N 3.107 122.529 119.600 -0.296 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.934 178.166 176.300 -0.114 0.000 1.062 134 M CA 1.750 56.959 55.300 -0.152 0.000 1.099 134 M CB -0.279 32.313 32.600 -0.013 0.000 1.394 134 M HN 0.309 nan 8.290 nan 0.000 0.426 135 K N -0.120 120.202 120.400 -0.131 0.000 2.160 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 1.253 177.788 176.600 -0.108 0.000 1.047 135 K CA 1.743 57.975 56.287 -0.092 0.000 0.930 135 K CB -0.388 32.057 32.500 -0.092 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.499 123.213 122.820 -0.176 0.000 2.387 136 A HA 0.452 4.772 4.320 0.000 0.000 0.234 136 A C 0.665 178.150 177.584 -0.165 0.000 1.253 136 A CA 0.046 51.983 52.037 -0.168 0.000 0.894 136 A CB 0.235 19.105 19.000 -0.217 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.859 123.580 122.820 -0.164 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.602 178.206 177.584 0.034 0.000 1.424 137 A CA 0.099 52.030 52.037 -0.177 0.000 0.940 137 A CB -0.573 18.164 19.000 -0.439 0.000 1.149 137 A HN 1.090 nan 8.150 nan 0.000 0.505 138 A N 1.846 124.694 122.820 0.047 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.227 177.584 0.213 0.000 1.095 138 A CA 0.876 52.969 52.037 0.094 0.000 0.775 138 A CB -0.857 18.167 19.000 0.040 0.000 1.036 138 A HN 2.533 nan 8.150 nan 0.000 0.510 139 G N 1.283 110.202 108.800 0.199 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 -0.226 174.809 174.900 0.225 0.000 0.993 139 G CA -0.023 45.173 45.100 0.159 0.000 0.669 139 G HN 0.606 nan 8.290 nan 0.000 0.519 140 F N 2.463 122.492 119.950 0.131 0.000 2.422 140 F HA 0.782 5.309 4.527 0.000 0.000 0.333 140 F C 0.830 176.761 175.800 0.217 0.000 1.095 140 F CA -0.370 57.720 58.000 0.150 0.000 1.038 140 F CB 1.332 40.355 39.000 0.038 0.000 1.156 140 F HN 0.386 nan 8.300 nan 0.000 0.483 141 H N -0.107 119.029 119.070 0.109 0.000 3.042 141 H HA 0.412 4.968 4.556 0.000 0.000 0.346 141 H C -1.584 173.781 175.328 0.062 0.000 1.294 141 H CA -1.197 54.894 56.048 0.072 0.000 1.141 141 H CB 0.383 30.157 29.762 0.021 0.000 1.872 141 H HN 0.273 nan 8.280 nan 0.000 0.541 142 V N 2.841 122.805 119.914 0.083 0.000 2.450 142 V HA 0.003 4.123 4.120 0.000 0.000 0.281 142 V C 1.445 177.544 176.094 0.009 0.000 1.019 142 V CA 0.903 63.216 62.300 0.022 0.000 1.062 142 V CB 0.516 32.375 31.823 0.061 0.000 0.979 142 V HN 0.912 nan 8.190 nan 0.000 0.477 143 S N 3.111 118.761 115.700 -0.083 0.000 2.503 143 S HA 0.560 5.030 4.470 0.000 0.000 0.215 143 S C 0.566 175.168 174.600 0.003 0.000 1.003 143 S CA 0.317 58.491 58.200 -0.043 0.000 0.910 143 S CB 0.463 63.575 63.200 -0.147 0.000 0.790 143 S HN 1.173 nan 8.310 nan 0.000 0.514 144 A N -0.269 122.550 122.820 -0.001 0.000 2.612 144 A HA 0.757 5.077 4.320 0.000 0.000 0.293 144 A C 0.278 177.871 177.584 0.014 0.000 1.075 144 A CA -0.240 51.802 52.037 0.009 0.000 0.680 144 A CB 0.528 19.529 19.000 0.002 0.000 1.279 144 A HN 1.694 nan 8.150 nan 0.000 0.411 145 G N 0.204 109.014 108.800 0.018 0.000 2.760 145 G HA2 0.283 4.243 3.960 0.000 0.000 0.246 145 G HA3 0.283 4.243 3.960 0.000 0.000 0.246 145 G C -0.336 174.580 174.900 0.027 0.000 1.359 145 G CA 0.058 45.170 45.100 0.021 0.000 0.861 145 G HN 1.793 nan 8.290 nan 0.000 0.541 146 K N 0.588 121.005 120.400 0.029 0.000 2.349 146 K HA 0.329 4.649 4.320 0.000 0.000 0.288 146 K C 0.552 177.176 176.600 0.040 0.000 1.058 146 K CA -0.370 55.936 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 0.649 nan 8.250 nan 0.000 0.477 147 N N 6.405 125.130 118.700 0.043 0.000 2.431 147 N HA 0.064 4.804 4.740 0.000 0.000 0.265 147 N C -1.898 173.643 175.510 0.052 0.000 1.184 147 N CA -1.718 51.362 53.050 0.051 0.000 0.943 147 N CB 0.996 39.514 38.487 0.053 0.000 1.080 147 N HN 0.429 nan 8.380 nan 0.000 0.477 148 P HA -0.019 nan 4.420 nan 0.000 0.217 148 P C 0.448 177.784 177.300 0.060 0.000 1.151 148 P CA 0.646 63.783 63.100 0.061 0.000 0.828 148 P CB 0.165 31.909 31.700 0.073 0.000 0.788 149 I N 0.412 121.021 120.570 0.065 0.000 3.085 149 I HA -0.064 4.106 4.170 0.000 0.000 0.302 149 I C 1.651 177.798 176.117 0.049 0.000 1.234 149 I CA 1.608 62.946 61.300 0.062 0.000 1.396 149 I CB -0.866 37.172 38.000 0.063 0.000 1.385 149 I HN 0.267 nan 8.210 nan 0.000 0.533 150 G N 4.970 113.797 108.800 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 2.895 124.139 121.223 0.035 0.000 2.426 151 L HA 0.369 4.709 4.340 0.000 0.000 0.271 151 L C -1.505 175.380 176.870 0.024 0.000 1.169 151 L CA -1.794 53.065 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 0.794 32.488 31.700 -0.010 0.000 0.949 153 V N 2.491 122.378 119.914 -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 1.173 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 2.450 122.911 120.500 -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 -0.151 0.000 0.968 154 R CA -0.278 55.773 56.100 -0.082 0.000 0.889 154 R CB 1.747 32.079 30.300 0.053 0.000 1.123 154 R HN 0.911 nan 8.270 nan 0.000 0.455 155 G N 0.734 109.472 108.800 -0.104 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 -0.550 44.566 45.100 0.027 0.000 0.933 155 G HN 0.994 nan 8.290 nan 0.000 0.503 156 C N -0.369 118.918 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.708 176.754 174.990 0.094 0.000 1.354 156 C CA 0.989 60.038 59.018 0.051 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 0.694 121.138 120.400 0.073 0.000 2.336 157 D HA 0.035 4.676 4.640 0.000 0.000 0.229 157 D C 1.160 177.498 176.300 0.063 0.000 1.061 157 D CA 0.019 54.058 54.000 0.065 0.000 0.875 157 D CB -0.727 40.106 40.800 0.056 0.000 0.904 157 D HN 0.685 nan 8.370 nan 0.000 0.525 158 L N -1.232 120.041 121.223 0.083 0.000 4.291 158 L HA -0.245 4.095 4.340 0.000 0.000 0.413 158 L C -0.103 176.793 176.870 0.043 0.000 1.162 158 L CA 0.447 55.342 54.840 0.092 0.000 0.961 158 L CB -1.831 40.278 42.059 0.084 0.000 2.095 158 L HN 0.124 nan 8.230 nan 0.000 0.838 159 E N 0.351 120.559 120.200 0.014 0.000 2.207 159 E HA 0.595 4.945 4.350 0.000 0.000 0.270 159 E C 0.058 176.618 176.600 -0.068 0.000 0.927 159 E CA -0.646 55.744 56.400 -0.017 0.000 0.799 159 E CB 1.360 31.050 29.700 -0.015 0.000 1.172 159 E HN 0.170 nan 8.360 nan 0.000 0.404 160 I N 3.102 123.627 120.570 -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 0.263 61.490 61.300 -0.121 0.000 1.404 160 I CB 1.304 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 4.799 127.415 122.820 -0.340 0.000 2.127 161 A HA 0.609 4.929 4.320 0.000 0.000 0.204 161 A C 0.772 178.145 177.584 -0.352 0.000 1.243 161 A CA 0.622 52.360 52.037 -0.499 0.000 0.887 161 A CB 0.483 18.715 19.000 -1.281 0.000 0.933 161 A HN 0.850 nan 8.150 nan 0.000 0.479 162 G N -0.418 108.224 108.800 -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 -1.692 173.161 174.900 -0.077 0.000 1.260 162 G CA -0.089 44.931 45.100 -0.135 0.000 0.853 162 G HN 0.682 nan 8.290 nan 0.000 0.480 163 K N -0.909 119.474 120.400 -0.029 0.000 2.498 163 K HA 0.704 5.024 4.320 0.000 0.000 0.254 163 K C -0.978 175.640 176.600 0.029 0.000 0.933 163 K CA -0.898 55.389 56.287 0.000 0.000 0.806 163 K CB 2.467 34.968 32.500 0.002 0.000 1.301 163 K HN 0.422 nan 8.250 nan 0.000 0.432 164 V N 2.959 122.900 119.914 0.045 0.000 2.529 164 V HA 0.028 4.148 4.120 0.000 0.000 0.292 164 V C 0.908 177.043 176.094 0.067 0.000 1.028 164 V CA -0.126 62.216 62.300 0.070 0.000 1.074 164 V CB 0.790 32.659 31.823 0.078 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.419 119.544 119.914 0.082 0.000 3.346 165 V HA 0.580 4.700 4.120 0.000 0.000 0.309 165 V C -0.027 176.122 176.094 0.092 0.000 1.457 165 V CA 0.056 62.401 62.300 0.074 0.000 1.069 165 V CB 0.290 32.151 31.823 0.063 0.000 0.944 165 V HN 0.825 nan 8.190 nan 0.000 0.449 166 D N -0.763 119.713 120.400 0.127 0.000 2.993 166 D HA 0.430 5.070 4.640 0.000 0.000 0.284 166 D C -1.781 174.651 176.300 0.219 0.000 1.172 166 D CA -0.341 53.745 54.000 0.144 0.000 0.729 166 D CB 1.658 42.536 40.800 0.131 0.000 1.270 166 D HN 0.131 nan 8.370 nan 0.000 0.436 167 I N 1.330 122.019 120.570 0.198 0.000 2.436 167 I HA 0.373 4.543 4.170 0.000 0.000 0.289 167 I C -0.718 175.560 176.117 0.269 0.000 1.010 167 I CA -0.665 60.784 61.300 0.249 0.000 1.098 167 I CB 1.471 39.567 38.000 0.161 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 7.339 128.693 121.300 0.089 0.000 2.342 168 W HA 0.466 5.126 4.660 -0.000 0.000 0.310 168 W C 0.056 176.624 176.519 0.082 0.000 1.128 168 W CA -0.648 56.746 57.345 0.081 0.000 1.322 168 W CB 1.019 30.559 29.460 0.134 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.439 169 V N 0.936 120.918 119.914 0.114 0.000 2.837 169 V HA 0.470 4.590 4.120 0.000 0.000 0.310 169 V C -0.178 175.921 176.094 0.010 0.000 1.059 169 V CA -0.877 61.449 62.300 0.043 0.000 1.004 169 V CB 2.002 33.772 31.823 -0.089 0.000 1.045 169 V HN 0.451 nan 8.190 nan 0.000 0.465 170 D N 2.767 123.191 120.400 0.040 0.000 2.396 170 D HA 0.255 4.895 4.640 0.000 0.000 0.225 170 D C 0.963 177.271 176.300 0.014 0.000 1.121 170 D CA -0.403 53.623 54.000 0.043 0.000 0.853 170 D CB 1.384 42.227 40.800 0.072 0.000 1.043 170 D HN 0.488 nan 8.370 nan 0.000 0.500 171 I N 5.560 126.095 120.570 -0.058 0.000 2.133 171 I HA -0.127 4.044 4.170 0.000 0.000 0.238 171 I C -0.624 175.597 176.117 0.172 0.000 1.074 171 I CA 0.754 62.027 61.300 -0.046 0.000 1.342 171 I CB -2.333 35.599 38.000 -0.113 0.000 1.053 171 I HN 0.417 nan 8.210 nan 0.000 0.404 172 P HA -0.141 nan 4.420 nan 0.000 0.219 172 P C 1.098 178.472 177.300 0.124 0.000 1.146 172 P CA 1.469 64.653 63.100 0.139 0.000 0.808 172 P CB -0.080 31.685 31.700 0.108 0.000 0.779 173 E N -0.995 119.272 120.200 0.112 0.000 2.498 173 E HA 0.064 4.414 4.350 0.000 0.000 0.203 173 E C -0.209 176.456 176.600 0.108 0.000 1.013 173 E CA -0.178 56.275 56.400 0.089 0.000 0.927 173 E CB -0.032 29.705 29.700 0.062 0.000 1.012 173 E HN 0.271 nan 8.360 nan 0.000 0.482 174 Q N 0.556 120.464 119.800 0.180 0.000 2.423 174 Q HA -0.206 4.134 4.340 0.000 0.000 0.368 174 Q C -0.560 175.535 176.000 0.158 0.000 1.371 174 Q CA 0.770 56.731 55.803 0.264 0.000 1.106 174 Q CB -1.063 27.776 28.738 0.169 0.000 1.263 174 Q HN 0.348 nan 8.270 nan 0.000 0.325 175 M N 0.039 119.724 119.600 0.141 0.000 2.421 175 M HA 0.548 5.028 4.480 0.000 0.000 0.287 175 M C -1.137 175.212 176.300 0.083 0.000 1.183 175 M CA -0.442 54.908 55.300 0.085 0.000 0.916 175 M CB 2.135 34.768 32.600 0.054 0.000 1.701 175 M HN 0.345 nan 8.290 nan 0.000 0.470 176 A N 3.519 126.379 122.820 0.067 0.000 2.347 176 A HA 0.435 4.755 4.320 0.000 0.000 0.287 176 A C 0.454 178.054 177.584 0.026 0.000 1.199 176 A CA -0.199 51.883 52.037 0.074 0.000 0.851 176 A CB 0.231 19.273 19.000 0.069 0.000 1.118 176 A HN 1.002 nan 8.150 nan 0.000 0.525 177 R N 1.314 121.839 120.500 0.042 0.000 2.121 177 R HA 0.248 4.588 4.340 0.000 0.000 0.206 177 R C -0.784 175.292 176.300 -0.373 0.000 1.094 177 R CA 0.931 56.939 56.100 -0.154 0.000 1.055 177 R CB 0.236 30.493 30.300 -0.072 0.000 0.964 177 R HN 0.684 nan 8.270 nan 0.000 0.473 178 F N 0.080 120.074 119.950 0.073 0.000 2.613 178 F HA 0.432 4.959 4.527 0.000 0.000 0.310 178 F C -0.421 175.418 175.800 0.063 0.000 1.085 178 F CA -0.899 57.108 58.000 0.012 0.000 0.945 178 F CB 1.450 40.370 39.000 -0.135 0.000 1.298 178 F HN -0.276 nan 8.300 nan 0.000 0.455 179 L N 1.708 123.082 121.223 0.252 0.000 2.289 179 L HA 0.427 4.767 4.340 0.000 0.000 0.285 179 L C -0.107 176.843 176.870 0.133 0.000 1.049 179 L CA -0.564 54.394 54.840 0.197 0.000 0.804 179 L CB 1.648 43.794 42.059 0.146 0.000 1.195 179 L HN 0.666 nan 8.230 nan 0.000 0.428 180 E N 2.613 122.906 120.200 0.156 0.000 2.283 180 E HA 0.454 4.804 4.350 0.000 0.000 0.278 180 E C -1.419 175.240 176.600 0.098 0.000 1.027 180 E CA -0.566 55.884 56.400 0.082 0.000 0.843 180 E CB 1.472 31.322 29.700 0.249 0.000 1.062 180 E HN 0.308 nan 8.360 nan 0.000 0.401 181 V N 4.031 123.986 119.914 0.067 0.000 2.680 181 V HA 0.275 4.395 4.120 0.000 0.000 0.309 181 V C -0.357 175.768 176.094 0.052 0.000 1.052 181 V CA -0.841 61.504 62.300 0.075 0.000 0.908 181 V CB 1.754 33.646 31.823 0.115 0.000 1.001 181 V HN 0.759 nan 8.190 nan 0.000 0.431 182 E N 3.396 123.618 120.200 0.036 0.000 2.146 182 E HA 0.522 4.872 4.350 0.000 0.000 0.282 182 E C -1.059 175.540 176.600 -0.002 0.000 0.989 182 E CA -0.400 56.012 56.400 0.020 0.000 0.799 182 E CB 1.195 30.906 29.700 0.019 0.000 1.088 182 E HN 0.525 nan 8.360 nan 0.000 0.397 183 L N 3.509 124.732 121.223 -0.001 0.000 2.454 183 L HA 0.228 4.568 4.340 0.000 0.000 0.256 183 L C 1.691 178.548 176.870 -0.021 0.000 1.136 183 L CA -0.276 54.554 54.840 -0.018 0.000 0.804 183 L CB 0.496 42.558 42.059 0.005 0.000 1.181 183 L HN 0.562 nan 8.230 nan 0.000 0.469 184 K N 0.628 121.011 120.400 -0.029 0.000 2.211 184 K HA -0.196 4.124 4.320 0.000 0.000 0.204 184 K C 1.119 177.711 176.600 -0.013 0.000 1.047 184 K CA 1.949 58.222 56.287 -0.023 0.000 0.935 184 K CB -0.019 32.466 32.500 -0.025 0.000 0.728 184 K HN 0.746 nan 8.250 nan 0.000 0.452 185 D N -1.479 118.915 120.400 -0.009 0.000 2.339 185 D HA 0.091 4.731 4.640 0.000 0.000 0.217 185 D C 1.081 177.377 176.300 -0.005 0.000 1.050 185 D CA 0.602 54.598 54.000 -0.006 0.000 0.856 185 D CB 0.239 41.035 40.800 -0.005 0.000 0.922 185 D HN 0.378 nan 8.370 nan 0.000 0.518 186 G N 0.116 108.913 108.800 -0.004 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 0.001 0.000 0.982 186 G CA 0.404 45.503 45.100 -0.001 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.132 115.567 115.700 -0.002 0.000 2.652 187 S HA 0.815 5.285 4.470 0.000 0.000 0.270 187 S C 0.168 174.769 174.600 0.001 0.000 1.243 187 S CA 0.659 58.856 58.200 -0.004 0.000 0.999 187 S CB 2.043 65.235 63.200 -0.014 0.000 0.973 187 S HN 1.597 nan 8.310 nan 0.000 0.544 188 T N -0.718 113.834 114.554 -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 -1.131 60.969 62.100 0.002 0.000 1.009 188 T CB 1.309 70.193 68.868 0.026 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.895 121.373 120.500 -0.037 0.000 2.837 189 R HA 0.566 4.906 4.340 0.000 0.000 0.271 189 R C -0.796 175.419 176.300 -0.142 0.000 0.993 189 R CA -0.953 55.087 56.100 -0.100 0.000 0.931 189 R CB 1.885 32.157 30.300 -0.046 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.185 123.246 121.223 -0.270 0.000 2.343 190 L HA 0.527 4.867 4.340 0.000 0.000 0.275 190 L C -0.140 176.689 176.870 -0.068 0.000 1.056 190 L CA -0.728 53.912 54.840 -0.334 0.000 0.804 190 L CB 0.887 42.452 42.059 -0.824 0.000 1.203 190 L HN 0.266 nan 8.230 nan 0.000 0.440 191 L N 4.340 125.625 121.223 0.103 0.000 2.376 191 L HA 0.414 4.754 4.340 0.000 0.000 0.275 191 L C -2.296 174.719 176.870 0.242 0.000 0.987 191 L CA -1.835 53.095 54.840 0.151 0.000 0.828 191 L CB 2.737 44.869 42.059 0.123 0.000 1.249 191 L HN 0.275 nan 8.230 nan 0.000 0.409 192 P HA 0.020 nan 4.420 nan 0.000 0.268 192 P C 0.507 177.746 177.300 -0.103 0.000 1.204 192 P CA -0.373 62.652 63.100 -0.126 0.000 0.768 192 P CB 0.755 32.377 31.700 -0.130 0.000 0.842 193 M N 3.105 122.593 119.600 -0.188 0.000 2.202 193 M HA -0.182 4.298 4.480 0.000 0.000 0.262 193 M C 1.415 177.679 176.300 -0.060 0.000 1.063 193 M CA 2.000 57.249 55.300 -0.084 0.000 1.097 193 M CB -1.150 31.388 32.600 -0.103 0.000 1.382 193 M HN 0.302 nan 8.290 nan 0.000 0.413 194 Q N -1.491 118.252 119.800 -0.095 0.000 2.472 194 Q HA 0.105 4.445 4.340 0.000 0.000 0.208 194 Q C 0.629 176.610 176.000 -0.032 0.000 0.958 194 Q CA 0.736 56.503 55.803 -0.061 0.000 0.932 194 Q CB 0.073 28.764 28.738 -0.079 0.000 1.007 194 Q HN 0.380 nan 8.270 nan 0.000 0.508 195 M N 0.150 119.736 119.600 -0.024 0.000 2.596 195 M HA 0.269 4.749 4.480 0.000 0.000 0.364 195 M C -0.575 175.738 176.300 0.020 0.000 1.158 195 M CA -0.075 55.222 55.300 -0.005 0.000 0.940 195 M CB 0.707 33.298 32.600 -0.014 0.000 1.388 195 M HN -0.075 nan 8.290 nan 0.000 0.522 196 V N -2.205 117.729 119.914 0.033 0.000 2.925 196 V HA 0.609 4.729 4.120 0.000 0.000 0.311 196 V C -0.685 175.451 176.094 0.070 0.000 1.104 196 V CA -0.980 61.358 62.300 0.064 0.000 0.954 196 V CB 3.025 34.892 31.823 0.073 0.000 1.022 196 V HN 0.180 nan 8.190 nan 0.000 0.427 197 K N 2.669 123.131 120.400 0.103 0.000 2.281 197 K HA 0.609 4.929 4.320 0.000 0.000 0.272 197 K C -0.977 175.679 176.600 0.093 0.000 1.048 197 K CA -0.561 55.781 56.287 0.091 0.000 0.898 197 K CB 1.762 34.323 32.500 0.101 0.000 1.128 197 K HN 0.757 nan 8.250 nan 0.000 0.460 198 V N 5.181 125.136 119.914 0.068 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.456 176.582 176.094 0.052 0.000 1.040 198 V CA -0.127 62.211 62.300 0.063 0.000 1.002 198 V CB 0.786 32.641 31.823 0.052 0.000 1.000 198 V HN 0.769 nan 8.190 nan 0.000 0.477 199 Q N 2.476 122.309 119.800 0.055 0.000 2.527 199 Q HA 0.347 4.687 4.340 0.000 0.000 0.220 199 Q C 1.314 177.334 176.000 0.034 0.000 1.014 199 Q CA -0.122 55.705 55.803 0.039 0.000 0.978 199 Q CB 1.278 30.040 28.738 0.040 0.000 1.245 199 Q HN 0.798 nan 8.270 nan 0.000 0.513 200 S N -0.082 115.633 115.700 0.025 0.000 2.436 200 S HA -0.098 4.372 4.470 0.000 0.000 0.228 200 S C 0.925 175.540 174.600 0.024 0.000 1.014 200 S CA 1.349 59.563 58.200 0.023 0.000 0.950 200 S CB -0.177 63.033 63.200 0.017 0.000 0.784 200 S HN 0.717 nan 8.310 nan 0.000 0.504 201 N N 1.148 119.864 118.700 0.026 0.000 2.143 201 N HA 0.156 4.896 4.740 0.000 0.000 0.222 201 N C -0.014 175.515 175.510 0.032 0.000 1.264 201 N CA -0.487 52.578 53.050 0.025 0.000 0.897 201 N CB 0.277 38.776 38.487 0.020 0.000 1.092 201 N HN 0.710 nan 8.380 nan 0.000 0.516 202 R N -1.604 118.921 120.500 0.042 0.000 2.728 202 R HA 0.602 4.942 4.340 0.000 0.000 0.274 202 R C -2.156 174.187 176.300 0.072 0.000 1.030 202 R CA -0.868 55.264 56.100 0.053 0.000 0.876 202 R CB 0.746 31.083 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 0.319 4.439 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 1.038 32.913 31.823 0.086 0.000 0.994 203 V HN 0.744 nan 8.190 nan 0.000 0.431 204 H N 3.851 122.957 119.070 0.060 0.000 2.467 204 H HA 0.673 5.229 4.556 0.000 0.000 0.326 204 H C -0.892 174.492 175.328 0.093 0.000 1.094 204 H CA -0.370 55.720 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 6.643 126.390 119.914 -0.279 0.000 2.326 205 V HA 0.076 4.196 4.120 0.000 0.000 0.281 205 V C 1.056 177.039 176.094 -0.185 0.000 1.015 205 V CA -0.616 61.632 62.300 -0.087 0.000 0.823 205 V CB 1.109 32.997 31.823 0.109 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.698 122.388 118.700 -0.016 0.000 2.300 206 N HA -0.099 4.641 4.740 0.000 0.000 0.179 206 N C 1.825 177.341 175.510 0.010 0.000 1.016 206 N CA 1.256 54.340 53.050 0.057 0.000 0.876 206 N CB 0.406 38.974 38.487 0.136 0.000 0.979 206 N HN 0.757 nan 8.380 nan 0.000 0.432 207 A N 1.218 124.025 122.820 -0.021 0.000 1.930 207 A HA 0.081 4.401 4.320 0.000 0.000 0.217 207 A C 1.066 178.606 177.584 -0.074 0.000 1.175 207 A CA 0.704 52.710 52.037 -0.052 0.000 0.627 207 A CB -0.122 18.835 19.000 -0.072 0.000 0.815 207 A HN 0.219 nan 8.150 nan 0.000 0.443 208 L N 0.847 122.011 121.223 -0.099 0.000 2.329 208 L HA 0.373 4.713 4.340 0.000 0.000 0.279 208 L C 0.076 177.003 176.870 0.095 0.000 1.014 208 L CA -0.737 54.039 54.840 -0.107 0.000 0.814 208 L CB 1.973 43.763 42.059 -0.448 0.000 1.257 208 L HN 0.295 nan 8.230 nan 0.000 0.424 209 S N -0.250 115.526 115.700 0.127 0.000 2.601 209 S HA 0.137 4.607 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 1.601 64.866 63.200 0.108 0.000 0.940 209 S HN 0.775 nan 8.310 nan 0.000 0.525 210 S N 1.182 117.022 115.700 0.233 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.421 176.162 174.600 0.234 0.000 1.052 210 S CA 1.697 59.970 58.200 0.121 0.000 1.068 210 S CB -1.186 61.993 63.200 -0.034 0.000 0.918 210 S HN 0.937 nan 8.310 nan 0.000 0.448 211 D N 1.379 121.883 120.400 0.172 0.000 2.378 211 D HA -0.070 4.570 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 0.608 54.693 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 -1.237 120.145 121.223 0.265 0.000 2.693 212 L HA 0.185 4.525 4.340 0.000 0.000 0.235 212 L C 1.509 178.537 176.870 0.263 0.000 1.127 212 L CA -0.326 54.656 54.840 0.236 0.000 0.914 212 L CB -0.032 42.119 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 -0.163 4.364 4.527 0.000 0.000 0.299 213 F C 2.544 178.337 175.800 -0.011 0.000 1.087 213 F CA 1.242 59.275 58.000 0.054 0.000 1.340 213 F CB -0.516 38.497 39.000 0.022 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.004 122.923 122.820 0.178 0.000 1.972 214 A HA -0.048 4.272 4.320 0.000 0.000 0.219 214 A C 2.542 180.100 177.584 -0.044 0.000 1.169 214 A CA 1.625 53.695 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 -0.042 0.000 2.484 215 G HA2 0.082 4.043 3.960 0.000 0.000 0.218 215 G HA3 0.082 4.043 3.960 0.000 0.000 0.218 215 G C 0.699 175.183 174.900 -0.693 0.000 1.130 215 G CA 0.104 45.100 45.100 -0.173 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.928 123.060 120.570 -0.729 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.766 174.029 176.117 -0.537 0.000 1.206 216 I CA -1.342 59.455 61.300 -0.840 0.000 1.420 216 I CB 0.521 38.301 38.000 -0.366 0.000 1.368 216 I HN 0.003 nan 8.210 nan 0.000 0.556 217 P HA 0.013 nan 4.420 nan 0.000 0.266 217 P C -0.259 176.871 177.300 -0.284 0.000 1.195 217 P CA -0.118 62.773 63.100 -0.349 0.000 0.768 217 P CB 0.241 31.734 31.700 -0.345 0.000 0.838 218 T N 0.287 114.704 114.554 -0.228 0.000 2.918 218 T HA 0.660 5.010 4.350 0.000 0.000 0.283 218 T C 0.593 175.177 174.700 -0.193 0.000 1.001 218 T CA -0.905 61.079 62.100 -0.192 0.000 1.041 218 T CB 0.495 69.280 68.868 -0.139 0.000 1.028 218 T HN 0.351 nan 8.240 nan 0.000 0.511 219 I N -0.189 120.271 120.570 -0.183 0.000 2.428 219 I HA 0.430 4.600 4.170 0.000 0.000 0.296 219 I C 1.359 177.419 176.117 -0.097 0.000 0.985 219 I CA -1.284 59.920 61.300 -0.161 0.000 1.260 219 I CB 1.435 39.318 38.000 -0.194 0.000 1.389 219 I HN 0.786 nan 8.210 nan 0.000 0.484 220 K N 2.882 123.235 120.400 -0.079 0.000 2.103 220 K HA -0.015 4.305 4.320 0.000 0.000 0.204 220 K C 0.873 177.459 176.600 -0.025 0.000 1.052 220 K CA 0.869 57.125 56.287 -0.051 0.000 0.945 220 K CB -0.193 32.279 32.500 -0.047 0.000 0.722 220 K HN 0.657 nan 8.250 nan 0.000 0.443 221 S N 1.303 116.998 115.700 -0.007 0.000 2.472 221 S HA 0.314 4.784 4.470 0.000 0.000 0.303 221 S C -2.189 172.449 174.600 0.062 0.000 1.099 221 S CA -1.777 56.435 58.200 0.019 0.000 1.077 221 S CB 1.749 64.962 63.200 0.022 0.000 1.031 221 S HN -0.075 nan 8.310 nan 0.000 0.487 222 P HA 0.083 nan 4.420 nan 0.000 0.234 222 P C 0.687 178.093 177.300 0.177 0.000 1.167 222 P CA 0.756 63.929 63.100 0.123 0.000 0.763 222 P CB -0.252 31.486 31.700 0.064 0.000 0.835 223 T N -4.537 110.071 114.554 0.091 0.000 3.200 223 T HA 0.357 4.707 4.350 0.000 0.000 0.284 223 T C 0.121 174.800 174.700 -0.034 0.000 1.009 223 T CA -0.356 61.693 62.100 -0.086 0.000 0.907 223 T CB 0.382 69.184 68.868 -0.110 0.000 1.120 223 T HN -0.031 nan 8.240 nan 0.000 0.534 224 E N 0.694 121.045 120.200 0.252 0.000 2.390 224 E HA 0.540 4.890 4.350 0.000 0.000 0.280 224 E C -1.707 175.056 176.600 0.271 0.000 0.992 224 E CA -0.936 55.617 56.400 0.255 0.000 0.790 224 E CB 3.039 32.801 29.700 0.103 0.000 1.248 224 E HN 0.184 nan 8.360 nan 0.000 0.447 225 V N -0.499 119.522 119.914 0.178 0.000 2.789 225 V HA 0.668 4.788 4.120 0.000 0.000 0.311 225 V C 0.010 176.101 176.094 -0.004 0.000 1.073 225 V CA -0.938 61.339 62.300 -0.038 0.000 0.921 225 V CB 1.409 33.101 31.823 -0.218 0.000 1.009 225 V HN 0.835 nan 8.190 nan 0.000 0.426 226 T N 0.070 114.597 114.554 -0.044 0.000 2.945 226 T HA 0.643 4.994 4.350 0.000 0.000 0.286 226 T C 1.008 175.699 174.700 -0.016 0.000 1.025 226 T CA -0.759 61.331 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 0.444 nan 8.240 nan 0.000 0.497 227 L N 0.585 121.815 121.223 0.012 0.000 2.081 227 L HA -0.084 4.256 4.340 0.000 0.000 0.212 227 L C 2.513 179.392 176.870 0.014 0.000 1.080 227 L CA 1.093 55.950 54.840 0.027 0.000 0.754 227 L CB -0.746 41.334 42.059 0.035 0.000 0.893 227 L HN 0.607 nan 8.230 nan 0.000 0.433 228 L N -0.133 121.083 121.223 -0.011 0.000 2.046 228 L HA -0.196 4.144 4.340 0.000 0.000 0.208 228 L C 2.412 179.200 176.870 -0.137 0.000 1.077 228 L CA 1.770 56.583 54.840 -0.046 0.000 0.747 228 L CB -0.327 41.692 42.059 -0.067 0.000 0.896 228 L HN 0.208 nan 8.230 nan 0.000 0.432 229 E N -0.828 119.286 120.200 -0.144 0.000 2.216 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.975 178.476 176.600 -0.165 0.000 0.988 229 E CA 0.927 57.205 56.400 -0.204 0.000 0.834 229 E CB -0.080 29.494 29.700 -0.210 0.000 0.772 229 E HN 0.603 nan 8.360 nan 0.000 0.479 230 E N 0.987 121.139 120.200 -0.079 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.452 178.086 176.600 0.057 0.000 0.989 230 E CA 1.222 57.642 56.400 0.033 0.000 0.800 230 E CB -0.018 29.758 29.700 0.127 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.324 120.747 120.400 0.038 0.000 2.123 231 D HA -0.072 4.568 4.640 0.000 0.000 0.200 231 D C 1.668 178.024 176.300 0.094 0.000 0.976 231 D CA 0.943 55.005 54.000 0.102 0.000 0.831 231 D CB 0.141 41.039 40.800 0.164 0.000 0.974 231 D HN -0.027 nan 8.370 nan 0.000 0.469 232 K N -0.268 120.070 120.400 -0.105 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 0.609 56.724 56.287 -0.287 0.000 0.945 232 K CB 0.158 32.260 32.500 -0.663 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.124 120.658 120.570 -0.061 0.000 2.270 233 I HA -0.267 3.904 4.170 0.000 0.000 0.239 233 I C 2.326 178.507 176.117 0.107 0.000 1.080 233 I CA 0.647 61.941 61.300 -0.011 0.000 1.383 233 I CB -0.294 37.666 38.000 -0.065 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.180 120.553 119.300 0.122 0.000 2.413 234 C HA -0.143 4.317 4.460 0.000 0.000 0.276 234 C C 2.969 178.028 174.990 0.115 0.000 1.236 234 C CA 1.040 60.127 59.018 0.115 0.000 1.735 234 C CB -1.844 25.956 27.740 0.100 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.957 107.933 108.800 0.149 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 1.397 176.403 174.900 0.176 0.000 1.198 235 G CA 1.370 46.580 45.100 0.183 0.000 0.780 235 G HN 0.583 nan 8.290 nan 0.000 0.565 236 Y N 1.049 121.390 120.300 0.068 0.000 2.128 236 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 236 Y C 2.965 178.867 175.900 0.003 0.000 1.154 236 Y CA 2.044 60.166 58.100 0.038 0.000 1.149 236 Y CB -0.378 38.074 38.460 -0.014 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.317 120.315 119.914 0.141 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.645 178.702 176.094 -0.061 0.000 1.051 237 V CA 1.717 64.021 62.300 0.007 0.000 1.036 237 V CB -1.560 30.284 31.823 0.035 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N 0.678 123.488 122.820 -0.018 0.000 1.902 238 A HA -0.112 4.209 4.320 0.000 0.000 0.217 238 A C 2.421 179.973 177.584 -0.054 0.000 1.181 238 A CA 1.917 53.938 52.037 -0.027 0.000 0.623 238 A CB -1.262 17.740 19.000 0.003 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.720 108.053 108.800 -0.046 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 1.422 176.293 174.900 -0.048 0.000 1.121 239 G CA 1.212 46.308 45.100 -0.006 0.000 0.766 239 G HN 0.720 nan 8.290 nan 0.000 0.553 240 G N 1.063 109.781 108.800 -0.137 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 1.756 176.600 174.900 -0.093 0.000 1.146 240 G CA 0.698 45.720 45.100 -0.130 0.000 0.769 240 G HN 0.440 nan 8.290 nan 0.000 0.547 241 L N -0.453 120.709 121.223 -0.101 0.000 2.021 241 L HA -0.181 4.159 4.340 0.000 0.000 0.215 241 L C 2.871 179.659 176.870 -0.137 0.000 1.074 241 L CA 2.057 56.840 54.840 -0.095 0.000 0.760 241 L CB -0.289 41.717 42.059 -0.088 0.000 0.889 241 L HN 0.374 nan 8.230 nan 0.000 0.433 242 M N -2.181 117.270 119.600 -0.247 0.000 2.429 242 M HA -0.109 4.371 4.480 0.000 0.000 0.265 242 M C 1.911 177.984 176.300 -0.379 0.000 1.120 242 M CA 1.340 56.403 55.300 -0.396 0.000 1.173 242 M CB 0.164 32.336 32.600 -0.712 0.000 1.343 242 M HN 0.037 nan 8.290 nan 0.000 0.464 243 Y N -0.322 119.941 120.300 -0.062 0.000 2.503 243 Y HA 0.348 4.898 4.550 0.000 0.000 0.278 243 Y C 2.378 178.245 175.900 -0.056 0.000 1.111 243 Y CA 0.631 58.695 58.100 -0.060 0.000 1.270 243 Y CB -0.590 37.821 38.460 -0.082 0.000 1.063 243 Y HN 0.329 nan 8.280 nan 0.000 0.548 244 A N -0.073 122.778 122.820 0.052 0.000 2.132 244 A HA 0.233 4.553 4.320 0.000 0.000 0.213 244 A C 2.388 179.986 177.584 0.024 0.000 1.154 244 A CA 0.849 52.903 52.037 0.028 0.000 0.753 244 A CB -0.838 18.160 19.000 -0.003 0.000 0.826 244 A HN 0.304 nan 8.150 nan 0.000 0.469 245 A N 1.476 124.299 122.820 0.005 0.000 1.957 245 A HA -0.243 4.077 4.320 0.000 0.000 0.224 245 A C 0.309 177.902 177.584 0.015 0.000 1.287 245 A CA 2.450 54.486 52.037 -0.002 0.000 0.682 245 A CB -1.939 17.048 19.000 -0.022 0.000 0.833 245 A HN 0.504 nan 8.150 nan 0.000 0.482 246 P HA -0.099 nan 4.420 nan 0.000 0.220 246 P C 0.856 178.174 177.300 0.030 0.000 1.148 246 P CA 1.576 64.693 63.100 0.028 0.000 0.803 246 P CB -0.102 31.618 31.700 0.034 0.000 0.782 247 K N -1.031 119.389 120.400 0.034 0.000 2.400 247 K HA 0.030 4.350 4.320 0.000 0.000 0.194 247 K C 1.200 177.825 176.600 0.041 0.000 1.033 247 K CA 0.035 56.346 56.287 0.039 0.000 1.021 247 K CB -0.033 32.496 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 0.427 176.751 176.300 0.040 0.000 1.054 248 R CA 0.024 56.150 56.100 0.043 0.000 0.912 248 R CB 0.444 30.765 30.300 0.035 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 0.525 177.145 176.600 0.033 0.000 1.058 249 K CA 0.025 56.334 56.287 0.038 0.000 0.920 249 K CB -0.559 31.963 32.500 0.037 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 0.024 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