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 3dta_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 40.809 40.800 0.014 0.000 0.688 12 L N 1.186 122.426 121.223 0.028 0.000 1.971 12 L HA 0.003 4.343 4.340 0.000 0.000 0.215 12 L C 2.783 179.682 176.870 0.049 0.000 1.072 12 L CA 3.186 58.048 54.840 0.036 0.000 0.758 12 L CB -1.554 40.520 42.059 0.026 0.000 0.889 12 L HN 0.744 nan 8.230 nan 0.000 0.433 13 A N -1.699 121.146 122.820 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 2.512 54.578 52.037 0.049 0.000 0.638 13 A CB -1.095 17.927 19.000 0.037 0.000 0.823 13 A HN 0.511 nan 8.150 nan 0.000 0.451 14 S N -0.892 114.851 115.700 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 1.361 59.615 58.200 0.090 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 0.123 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 -1.198 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 -0.433 122.475 122.820 0.147 0.000 1.873 16 A HA -0.284 4.036 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 2.383 54.500 52.037 0.133 0.000 0.629 16 A CB -1.136 17.911 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 2.315 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 1.568 63.043 61.300 0.292 0.000 1.404 17 I CB -0.473 37.689 38.000 0.269 0.000 1.071 17 I HN 0.499 nan 8.210 nan 0.000 0.419 18 Y N 0.620 121.082 120.300 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 0.249 0.000 1.137 18 Y CA 1.758 60.018 58.100 0.267 0.000 1.163 18 Y CB -0.710 37.845 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 0.129 0.000 2.359 19 S HA -0.221 4.249 4.470 0.000 0.000 0.224 19 S C 1.792 176.417 174.600 0.042 0.000 1.035 19 S CA 1.650 59.854 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 0.697 120.659 119.950 0.021 0.000 2.113 20 F HA -0.042 4.485 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 1.089 59.077 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 0.600 121.985 121.300 0.141 0.000 2.424 21 W HA -0.164 4.496 4.660 0.000 0.000 0.264 21 W C 2.125 178.581 176.519 -0.105 0.000 1.229 21 W CA 0.966 58.337 57.345 0.043 0.000 1.208 21 W CB -0.298 29.225 29.460 0.106 0.000 1.127 21 W HN 0.083 nan 8.180 nan 0.000 0.588 22 I N -1.751 118.831 120.570 0.019 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.264 178.315 176.117 -0.110 0.000 1.099 22 I CA 0.602 61.860 61.300 -0.070 0.000 1.422 22 I CB -0.784 37.115 38.000 -0.167 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.002 121.785 119.950 -0.278 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 1.841 59.646 58.000 -0.324 0.000 1.212 23 F CB -0.583 38.142 39.000 -0.459 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.755 121.574 121.223 -0.673 0.000 2.079 24 L HA -0.089 4.251 4.340 0.000 0.000 0.210 24 L C 2.429 179.116 176.870 -0.305 0.000 1.081 24 L CA 2.072 56.554 54.840 -0.596 0.000 0.752 24 L CB -1.585 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 0.005 4.325 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 1.338 53.360 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 -0.404 108.321 108.800 -0.125 0.000 2.464 26 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 26 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 26 G C 1.461 176.354 174.900 -0.013 0.000 1.138 26 G CA 0.966 46.035 45.100 -0.053 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.539 27 L N 0.780 121.844 121.223 -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 0.004 0.000 1.071 27 L CA 1.550 56.253 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 -1.237 119.322 120.570 -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 0.041 0.000 1.129 28 I CA 1.756 63.067 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 0.436 nan 8.210 nan 0.000 0.424 29 Y N 0.658 120.990 120.300 0.053 0.000 2.200 29 Y HA -0.345 4.206 4.550 0.000 0.000 0.290 29 Y C 2.575 178.506 175.900 0.050 0.000 1.137 29 Y CA 1.669 59.866 58.100 0.162 0.000 1.163 29 Y CB -0.567 38.007 38.460 0.190 0.000 0.988 29 Y HN 0.215 nan 8.280 nan 0.000 0.518 30 Y N 0.493 120.786 120.300 -0.013 0.000 2.049 30 Y HA -0.295 4.255 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 2.122 60.165 58.100 -0.095 0.000 1.115 30 Y CB -0.953 37.485 38.460 -0.035 0.000 0.975 30 Y HN 0.162 nan 8.280 nan 0.000 0.487 31 L N 0.103 121.123 121.223 -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 56.641 54.840 -0.434 0.000 0.769 31 L CB -0.805 41.155 42.059 -0.166 0.000 0.890 31 L HN 0.331 nan 8.230 nan 0.000 0.435 32 Q N 0.102 119.601 119.800 -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 2.694 58.095 55.803 -0.670 0.000 0.840 32 Q CB -0.558 27.514 28.738 -1.110 0.000 0.898 32 Q HN 0.612 nan 8.270 nan 0.000 0.424 33 T N -1.639 112.498 114.554 -0.696 0.000 2.881 33 T HA -0.091 4.259 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 1.226 63.001 62.100 -0.542 0.000 1.131 33 T CB -0.218 68.366 68.868 -0.475 0.000 0.871 33 T HN 0.217 nan 8.240 nan 0.000 0.479 34 E N 1.585 121.492 120.200 -0.490 0.000 2.208 34 E HA 0.021 4.371 4.350 0.000 0.000 0.193 34 E C 1.643 178.070 176.600 -0.288 0.000 0.988 34 E CA 0.464 56.628 56.400 -0.393 0.000 0.828 34 E CB -0.284 29.098 29.700 -0.531 0.000 0.763 34 E HN 0.632 nan 8.360 nan 0.000 0.478 35 N N 0.056 118.562 118.700 -0.324 0.000 2.383 35 N HA 0.087 4.827 4.740 0.000 0.000 0.192 35 N C 0.792 176.153 175.510 -0.250 0.000 1.141 35 N CA 0.130 53.040 53.050 -0.234 0.000 0.851 35 N CB 0.253 38.605 38.487 -0.224 0.000 0.976 35 N HN 0.165 nan 8.380 nan 0.000 0.465 36 M N -0.326 119.060 119.600 -0.356 0.000 2.549 36 M HA 0.179 4.659 4.480 0.000 0.000 0.273 36 M C 1.274 177.439 176.300 -0.225 0.000 1.213 36 M CA 0.006 54.989 55.300 -0.528 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 0.295 120.731 120.500 -0.107 0.000 2.240 37 R HA 0.081 4.422 4.340 0.000 0.000 0.203 37 R C 0.119 176.448 176.300 0.050 0.000 1.011 37 R CA 0.728 56.815 56.100 -0.022 0.000 1.007 37 R CB 0.468 30.764 30.300 -0.006 0.000 0.911 37 R HN 0.326 nan 8.270 nan 0.000 0.468 38 E N -1.135 119.117 120.200 0.087 0.000 2.336 38 E HA 0.249 4.599 4.350 0.000 0.000 0.267 38 E C 0.202 176.906 176.600 0.174 0.000 0.906 38 E CA -0.260 56.202 56.400 0.103 0.000 0.781 38 E CB 1.819 31.555 29.700 0.062 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.993 109.843 108.800 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 -0.257 174.580 174.900 -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 1.103 121.390 120.300 -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 -1.977 56.112 58.100 -0.018 0.000 1.166 40 Y CB 1.633 40.080 38.460 -0.022 0.000 1.249 40 Y HN 0.010 nan 8.280 nan 0.000 0.479 41 P HA 0.191 nan 4.420 nan 0.000 0.276 41 P C -0.711 176.547 177.300 -0.070 0.000 1.261 41 P CA -0.342 62.840 63.100 0.136 0.000 0.800 41 P CB 1.071 32.837 31.700 0.110 0.000 1.066 42 L N 0.305 121.448 121.223 -0.133 0.000 2.492 42 L HA 0.127 4.467 4.340 0.000 0.000 0.280 42 L C 1.126 177.943 176.870 -0.087 0.000 1.240 42 L CA 0.614 55.346 54.840 -0.179 0.000 0.831 42 L CB -0.375 41.603 42.059 -0.136 0.000 1.100 42 L HN 0.434 nan 8.230 nan 0.000 0.505 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 -1.223 175.351 176.600 -0.044 0.000 0.935 43 E CA -1.002 55.363 56.400 -0.058 0.000 0.784 43 E CB 1.629 31.289 29.700 -0.066 0.000 1.301 43 E HN 0.466 nan 8.360 nan 0.000 0.454 44 N N 0.932 119.616 118.700 -0.027 0.000 2.463 44 N HA 0.066 4.807 4.740 0.000 0.000 0.270 44 N C 0.421 175.922 175.510 -0.017 0.000 1.205 44 N CA -0.023 53.021 53.050 -0.010 0.000 0.974 44 N CB 0.673 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 -0.000 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 -1.281 119.116 120.400 -0.005 0.000 2.360 46 D HA 0.053 4.693 4.640 0.000 0.000 0.210 46 D C 1.333 177.617 176.300 -0.025 0.000 1.047 46 D CA 0.680 54.674 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 0.249 109.029 108.800 -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 0.264 45.341 45.100 -0.038 0.000 0.635 47 G HN 0.749 nan 8.290 nan 0.000 0.520 48 T N 0.709 115.252 114.554 -0.017 0.000 2.919 48 T HA 0.541 4.891 4.350 0.000 0.000 0.302 48 T C -2.181 172.512 174.700 -0.011 0.000 1.031 48 T CA -1.071 61.023 62.100 -0.011 0.000 1.127 48 T CB 1.586 70.452 68.868 -0.005 0.000 0.952 48 T HN 0.143 nan 8.240 nan 0.000 0.540 49 P HA 0.270 nan 4.420 nan 0.000 0.263 49 P C -0.066 177.233 177.300 -0.000 0.000 1.195 49 P CA -0.226 62.872 63.100 -0.004 0.000 0.762 49 P CB -0.093 31.610 31.700 0.005 0.000 0.799 50 A N 3.811 126.628 122.820 -0.004 0.000 2.425 50 A HA 0.390 4.710 4.320 0.000 0.000 0.242 50 A C 1.621 179.212 177.584 0.013 0.000 1.077 50 A CA 0.387 52.425 52.037 0.001 0.000 0.781 50 A CB -0.099 18.897 19.000 -0.007 0.000 1.020 50 A HN 0.562 nan 8.150 nan 0.000 0.494 51 A N 1.642 124.471 122.820 0.015 0.000 1.930 51 A HA 0.051 4.371 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 1.190 53.238 52.037 0.018 0.000 0.632 51 A CB -0.451 18.559 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 -0.288 175.255 175.510 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 39.831 38.487 0.031 0.000 1.122 52 N HN 0.150 nan 8.380 nan 0.000 0.508 53 Q N 1.492 121.336 119.800 0.074 0.000 2.280 53 Q HA 0.203 4.544 4.340 0.000 0.000 0.201 53 Q C 0.743 176.837 176.000 0.158 0.000 0.890 53 Q CA -0.177 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.603 29.418 28.738 0.128 0.000 1.081 53 Q HN 0.864 nan 8.270 nan 0.000 0.502 54 G N 2.129 110.999 108.800 0.116 0.000 2.757 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.638 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.638 54 G C -2.091 172.846 174.900 0.061 0.000 1.344 54 G CA -0.465 44.710 45.100 0.124 0.000 0.855 54 G HN 0.082 nan 8.290 nan 0.000 0.537 55 P HA 0.146 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 0.850 63.818 63.100 -0.220 0.000 0.787 55 P CB 0.041 31.448 31.700 -0.488 0.000 0.788 56 F N 2.018 121.985 119.950 0.028 0.000 2.427 56 F HA 0.293 4.820 4.527 0.000 0.000 0.352 56 F C -1.517 174.257 175.800 -0.044 0.000 1.100 56 F CA -2.510 55.473 58.000 -0.028 0.000 1.191 56 F CB -0.442 38.450 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 -0.525 62.621 63.100 0.076 0.000 0.795 57 P CB 0.822 32.580 31.700 0.097 0.000 1.006 58 L N 2.384 123.607 121.223 0.001 0.000 2.456 58 L HA 0.185 4.525 4.340 0.000 0.000 0.272 58 L C -1.683 175.160 176.870 -0.046 0.000 1.189 58 L CA -1.503 53.311 54.840 -0.043 0.000 0.846 58 L CB -0.106 41.951 42.059 -0.004 0.000 1.111 58 L HN 0.301 nan 8.230 nan 0.000 0.475 59 P HA 0.120 nan 4.420 nan 0.000 0.274 59 P C -1.128 176.153 177.300 -0.031 0.000 1.237 59 P CA -0.515 62.547 63.100 -0.064 0.000 0.793 59 P CB 0.456 32.094 31.700 -0.104 0.000 0.977 60 K N 2.173 122.566 120.400 -0.013 0.000 2.412 60 K HA 0.190 4.510 4.320 0.000 0.000 0.281 60 K C -1.910 174.674 176.600 -0.027 0.000 1.027 60 K CA -1.165 55.116 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 -0.038 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 -0.028 63.047 63.100 -0.042 0.000 0.780 61 P CB 0.441 32.125 31.700 -0.027 0.000 0.898 62 K N -0.250 120.078 120.400 -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 -0.290 0.000 0.934 62 K CA -0.656 55.496 56.287 -0.224 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 3.183 117.555 114.554 -0.303 0.000 2.792 63 T HA 0.424 4.775 4.350 0.000 0.000 0.280 63 T C -1.110 173.414 174.700 -0.295 0.000 0.990 63 T CA -0.471 61.498 62.100 -0.218 0.000 0.960 63 T CB 0.116 68.926 68.868 -0.096 0.000 0.939 63 T HN 0.352 nan 8.240 nan 0.000 0.439 64 F N 2.615 122.561 119.950 -0.008 0.000 2.408 64 F HA 0.502 5.029 4.527 0.000 0.000 0.344 64 F C 0.584 176.374 175.800 -0.016 0.000 1.112 64 F CA -1.276 56.717 58.000 -0.013 0.000 1.096 64 F CB 0.732 39.723 39.000 -0.015 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.486 65 I N 5.444 126.111 120.570 0.163 0.000 2.291 65 I HA 0.182 4.352 4.170 0.000 0.000 0.290 65 I C -0.469 175.682 176.117 0.056 0.000 1.050 65 I CA -0.326 61.021 61.300 0.079 0.000 1.245 65 I CB 0.315 38.340 38.000 0.042 0.000 1.405 65 I HN 0.325 nan 8.210 nan 0.000 0.478 66 L N 8.463 129.705 121.223 0.031 0.000 2.367 66 L HA 0.323 4.663 4.340 0.000 0.000 0.275 66 L C -1.915 174.902 176.870 -0.089 0.000 1.129 66 L CA -1.808 53.014 54.840 -0.030 0.000 0.839 66 L CB -0.219 41.828 42.059 -0.020 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 -0.343 0.000 1.244 67 P CA -0.058 62.822 63.100 -0.367 0.000 0.793 67 P CB 0.204 31.481 31.700 -0.706 0.000 0.984 68 H N -0.990 118.075 119.070 -0.009 0.000 2.862 68 H HA -0.152 4.405 4.556 0.000 0.000 0.290 68 H C 1.070 176.395 175.328 -0.005 0.000 1.211 68 H CA 0.996 57.036 56.048 -0.013 0.000 1.140 68 H CB -2.504 27.246 29.762 -0.019 0.000 1.341 68 H HN 0.917 nan 8.280 nan 0.000 0.392 69 G N 0.394 109.237 108.800 0.072 0.000 2.323 69 G HA2 -0.399 3.561 3.960 0.000 0.000 0.292 69 G HA3 -0.399 3.561 3.960 0.000 0.000 0.292 69 G C 0.993 175.916 174.900 0.039 0.000 1.040 69 G CA 0.529 45.655 45.100 0.044 0.000 0.942 69 G HN 0.642 nan 8.290 nan 0.000 0.506 70 R N -0.191 120.327 120.500 0.030 0.000 2.356 70 R HA 0.397 4.737 4.340 0.000 0.000 0.234 70 R C 1.697 178.010 176.300 0.022 0.000 0.929 70 R CA 0.759 56.875 56.100 0.027 0.000 1.084 70 R CB 0.038 30.352 30.300 0.023 0.000 1.105 70 R HN 1.412 nan 8.270 nan 0.000 0.515 71 G N 0.580 109.393 108.800 0.021 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 -0.288 174.630 174.900 0.030 0.000 1.271 71 G CA -0.322 44.793 45.100 0.024 0.000 0.944 71 G HN 0.263 nan 8.290 nan 0.000 0.568 72 T N -2.389 112.188 114.554 0.039 0.000 2.901 72 T HA 0.767 5.117 4.350 0.000 0.000 0.293 72 T C -0.973 173.772 174.700 0.075 0.000 1.084 72 T CA -0.070 62.065 62.100 0.058 0.000 1.008 72 T CB 2.163 71.056 68.868 0.042 0.000 1.170 72 T HN 2.052 nan 8.240 nan 0.000 0.509 73 L N 0.927 122.223 121.223 0.122 0.000 2.409 73 L HA 0.738 5.078 4.340 0.000 0.000 0.272 73 L C -0.960 175.998 176.870 0.147 0.000 0.980 73 L CA -0.106 54.821 54.840 0.144 0.000 0.826 73 L CB 2.226 44.401 42.059 0.193 0.000 1.268 73 L HN 0.947 nan 8.230 nan 0.000 0.407 74 T N 5.032 119.639 114.554 0.088 0.000 2.786 74 T HA 0.716 5.066 4.350 0.000 0.000 0.283 74 T C -0.774 173.959 174.700 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 1.936 121.881 119.914 0.050 0.000 2.789 75 V HA 0.777 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 0.057 0.000 0.921 75 V CB 1.833 33.728 31.823 0.120 0.000 1.009 75 V HN 0.536 nan 8.190 nan 0.000 0.426 76 P HA 0.492 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 0.576 63.693 63.100 0.028 0.000 0.788 76 P CB 1.397 33.112 31.700 0.025 0.000 0.949 77 G N 0.689 109.511 108.800 0.036 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 -3.058 171.859 174.900 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 0.197 nan 4.420 nan 0.000 0.262 78 P C -0.614 176.696 177.300 0.016 0.000 1.199 78 P CA 0.334 63.444 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 1.312 121.519 120.200 0.011 0.000 2.216 79 E HA 0.476 4.826 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 -0.367 56.034 56.400 0.003 0.000 0.817 79 E CB 2.015 31.714 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 1.107 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 1.742 121.912 120.200 -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 1.103 57.456 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 0.152 120.527 120.400 -0.042 0.000 2.772 82 D HA -0.199 4.441 4.640 0.000 0.000 0.233 82 D C -0.282 176.013 176.300 -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 39.614 40.800 0.019 0.000 1.076 82 D HN 0.410 nan 8.370 nan 0.000 0.430 83 R N -2.537 117.925 120.500 -0.063 0.000 2.664 83 R HA 0.608 4.948 4.340 0.000 0.000 0.260 83 R C -3.237 172.998 176.300 -0.108 0.000 1.062 83 R CA -1.448 54.602 56.100 -0.084 0.000 0.902 83 R CB 0.607 30.759 30.300 -0.246 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 -0.459 62.602 63.100 -0.065 0.000 0.786 84 P CB 0.501 32.185 31.700 -0.027 0.000 0.927 85 I N 1.324 121.837 120.570 -0.095 0.000 2.389 85 I HA 0.311 4.482 4.170 0.000 0.000 0.288 85 I C 0.450 176.527 176.117 -0.067 0.000 0.999 85 I CA -1.547 59.689 61.300 -0.107 0.000 1.129 85 I CB 0.796 38.722 38.000 -0.122 0.000 1.288 85 I HN 0.361 nan 8.210 nan 0.000 0.444 86 A N 8.421 131.207 122.820 -0.057 0.000 3.157 86 A HA 0.665 4.985 4.320 0.000 0.000 0.276 86 A C -0.201 177.371 177.584 -0.021 0.000 1.524 86 A CA -0.160 51.858 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 0.651 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 2.305 125.181 122.820 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 0.094 0.000 0.724 88 A CB 1.598 20.622 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.321 120.893 120.500 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 1.169 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 0.875 nan 8.270 nan 0.000 0.436 90 T N -0.917 113.548 114.554 -0.149 0.000 3.044 90 T HA 0.431 4.781 4.350 0.000 0.000 0.260 90 T C 0.179 174.773 174.700 -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 0.802 123.489 122.820 -0.221 0.000 2.552 91 A HA 0.751 5.071 4.320 0.000 0.000 0.288 91 A C 0.645 178.111 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.329 0.000 0.713 91 A CB 0.984 19.544 19.000 -0.735 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.755 118.047 119.914 -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 0.976 63.220 62.300 -0.093 0.000 1.104 92 V CB -0.803 30.969 31.823 -0.085 0.000 0.913 92 V HN 1.069 nan 8.190 nan 0.000 0.432 93 S N -0.503 115.171 115.700 -0.043 0.000 2.634 93 S HA 0.623 5.093 4.470 0.000 0.000 0.296 93 S C -0.588 174.101 174.600 0.147 0.000 1.104 93 S CA -0.794 57.437 58.200 0.051 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 0.003 120.286 120.200 0.140 0.000 2.415 94 E HA 0.420 4.770 4.350 0.000 0.000 0.262 94 E C 0.944 177.653 176.600 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 29.954 29.700 0.085 0.000 0.950 94 E HN 1.144 nan 8.360 nan 0.000 0.438 95 G N 1.700 110.572 108.800 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 -0.367 174.385 174.900 -0.247 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 1.252 121.164 119.950 -0.063 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.540 174.152 175.800 -0.181 0.000 1.061 96 F CA -2.372 55.564 58.000 -0.106 0.000 0.967 96 F CB 1.321 40.246 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 -0.175 0.000 1.227 97 P CA 0.129 63.241 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 -0.424 118.680 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 0.000 0.000 0.332 98 H C -0.235 175.112 175.328 0.032 0.000 1.031 98 H CA -0.757 55.313 56.048 0.037 0.000 1.206 98 H CB 1.671 31.445 29.762 0.020 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.594 128.474 122.820 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 0.840 178.133 177.300 -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 32.198 31.700 -0.068 0.000 0.838 101 T N -0.708 113.837 114.554 -0.015 0.000 3.086 101 T HA 0.355 4.706 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 62.663 62.100 -0.011 0.000 0.988 101 T CB -0.155 68.710 68.868 -0.005 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.350 109.129 108.800 -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 -1.650 173.211 174.900 -0.065 0.000 1.140 102 G CA -0.330 44.748 45.100 -0.036 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.067 121.426 120.400 -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 -0.163 0.000 1.091 103 D CA -2.072 51.863 54.000 -0.108 0.000 0.840 103 D CB 2.230 42.999 40.800 -0.051 0.000 1.060 103 D HN -0.121 nan 8.370 nan 0.000 0.502 104 P HA -0.129 nan 4.420 nan 0.000 0.218 104 P C 1.815 178.968 177.300 -0.244 0.000 1.149 104 P CA 0.946 63.814 63.100 -0.385 0.000 0.817 104 P CB 0.259 31.409 31.700 -0.917 0.000 0.785 105 M N 0.082 119.520 119.600 -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 1.935 57.180 55.300 -0.092 0.000 1.114 105 M CB -1.557 30.959 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 1.447 178.128 176.600 0.134 0.000 1.048 106 K CA 1.306 57.672 56.287 0.132 0.000 0.933 106 K CB -0.169 32.374 32.500 0.072 0.000 0.721 106 K HN 0.317 nan 8.250 nan 0.000 0.447 107 D N -0.837 119.612 120.400 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 0.863 54.911 54.000 0.079 0.000 0.871 107 D CB 0.389 41.190 40.800 0.003 0.000 0.947 107 D HN 0.340 nan 8.370 nan 0.000 0.516 108 G N 0.933 109.819 108.800 0.142 0.000 2.248 108 G HA2 -0.170 3.790 3.960 0.000 0.000 0.263 108 G HA3 -0.170 3.790 3.960 0.000 0.000 0.263 108 G C 0.320 175.191 174.900 -0.049 0.000 1.082 108 G CA 0.452 45.652 45.100 0.167 0.000 0.863 108 G HN 0.384 nan 8.290 nan 0.000 0.495 109 V N -2.812 117.088 119.914 -0.024 0.000 3.103 109 V HA 1.039 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 62.409 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 1.490 110.328 108.800 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 0.075 45.258 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 0.960 178.308 177.300 0.081 0.000 1.184 111 P CA 1.818 64.940 63.100 0.038 0.000 0.760 111 P CB -0.063 31.600 31.700 -0.062 0.000 0.884 112 A N -0.862 122.050 122.820 0.153 0.000 2.387 112 A HA 0.257 4.577 4.320 0.000 0.000 0.234 112 A C 1.024 178.706 177.584 0.162 0.000 1.253 112 A CA -0.071 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 1.626 117.382 115.700 0.093 0.000 2.563 113 S HA 0.291 4.761 4.470 0.000 0.000 0.284 113 S C -0.249 174.424 174.600 0.122 0.000 1.331 113 S CA 0.150 58.358 58.200 0.013 0.000 1.047 113 S CB 0.050 63.224 63.200 -0.042 0.000 0.859 113 S HN 0.635 nan 8.310 nan 0.000 0.514 114 W N 0.566 121.880 121.300 0.024 0.000 3.032 114 W HA 0.691 5.351 4.660 0.000 0.000 0.335 114 W C -1.822 174.702 176.519 0.010 0.000 1.154 114 W CA -1.086 56.272 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 2.548 122.639 119.914 0.295 0.000 2.532 115 V HA 0.463 4.583 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 0.091 0.000 0.992 115 V HN 0.715 nan 8.190 nan 0.000 0.457 116 A N 5.445 128.420 122.820 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 -0.031 52.193 52.037 0.313 0.000 1.479 116 A CB -0.790 18.334 19.000 0.206 0.000 1.048 116 A HN 0.804 nan 8.150 nan 0.000 0.612 117 R N 0.284 120.881 120.500 0.162 0.000 2.738 117 R HA 0.250 4.590 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 -0.436 55.719 56.100 0.092 0.000 1.207 117 R CB 0.519 30.867 30.300 0.081 0.000 1.141 117 R HN 0.614 nan 8.270 nan 0.000 0.571 118 R N 0.667 121.195 120.500 0.047 0.000 2.643 118 R HA -0.056 4.284 4.340 0.000 0.000 0.270 118 R C 0.068 176.382 176.300 0.024 0.000 1.061 118 R CA 0.084 56.206 56.100 0.035 0.000 1.107 118 R CB 0.271 30.588 30.300 0.029 0.000 0.999 118 R HN 0.449 nan 8.270 nan 0.000 0.460 119 D N 3.379 123.788 120.400 0.015 0.000 3.134 119 D HA 0.164 4.804 4.640 0.000 0.000 0.248 119 D C -0.912 175.390 176.300 0.003 0.000 1.273 119 D CA 0.166 54.165 54.000 -0.002 0.000 0.904 119 D CB -0.213 40.581 40.800 -0.010 0.000 1.089 119 D HN 0.250 nan 8.370 nan 0.000 0.478 120 L N 1.001 122.232 121.223 0.013 0.000 2.422 120 L HA 0.501 4.841 4.340 0.000 0.000 0.264 120 L C -2.372 174.516 176.870 0.030 0.000 0.984 120 L CA -2.117 52.736 54.840 0.022 0.000 0.819 120 L CB 2.714 44.791 42.059 0.029 0.000 1.330 120 L HN -0.123 nan 8.230 nan 0.000 0.410 121 P HA 0.119 nan 4.420 nan 0.000 0.276 121 P C -0.929 176.410 177.300 0.065 0.000 1.244 121 P CA -0.467 62.666 63.100 0.054 0.000 0.801 121 P CB 0.684 32.422 31.700 0.063 0.000 1.006 122 E N 1.243 121.487 120.200 0.073 0.000 2.366 122 E HA 0.152 4.502 4.350 0.000 0.000 0.266 122 E C -0.605 176.053 176.600 0.097 0.000 1.015 122 E CA -0.201 56.246 56.400 0.078 0.000 0.906 122 E CB 0.066 29.811 29.700 0.074 0.000 0.979 122 E HN 0.326 nan 8.360 nan 0.000 0.443 123 L N 3.887 125.183 121.223 0.122 0.000 2.334 123 L HA 0.291 4.631 4.340 0.000 0.000 0.275 123 L C 0.402 177.374 176.870 0.170 0.000 1.036 123 L CA -1.169 53.759 54.840 0.146 0.000 0.807 123 L CB 1.059 43.245 42.059 0.213 0.000 1.231 123 L HN 0.648 nan 8.230 nan 0.000 0.438 124 D N 1.132 121.622 120.400 0.150 0.000 2.398 124 D HA 0.061 4.701 4.640 0.000 0.000 0.264 124 D C 1.293 177.693 176.300 0.166 0.000 1.263 124 D CA -0.153 53.941 54.000 0.156 0.000 1.037 124 D CB 0.462 41.376 40.800 0.190 0.000 1.101 124 D HN 0.566 nan 8.370 nan 0.000 0.551 125 G N -1.799 107.032 108.800 0.051 0.000 2.498 125 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 125 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 125 G C 1.007 175.762 174.900 -0.242 0.000 1.119 125 G CA 0.887 45.927 45.100 -0.101 0.000 0.766 125 G HN 0.633 nan 8.290 nan 0.000 0.552 126 H N -1.338 117.749 119.070 0.029 0.000 2.595 126 H HA 0.361 4.917 4.556 0.000 0.000 0.265 126 H C 1.980 177.043 175.328 -0.441 0.000 0.953 126 H CA 0.480 56.467 56.048 -0.102 0.000 1.197 126 H CB 0.759 30.549 29.762 0.048 0.000 1.438 126 H HN 0.367 nan 8.280 nan 0.000 0.531 127 G N 0.107 108.612 108.800 -0.491 0.000 2.148 127 G HA2 -0.233 3.727 3.960 0.000 0.000 0.203 127 G HA3 -0.233 3.727 3.960 0.000 0.000 0.203 127 G C -0.507 174.146 174.900 -0.411 0.000 0.993 127 G CA -0.408 44.213 45.100 -0.798 0.000 0.661 127 G HN 0.498 nan 8.290 nan 0.000 0.518 128 H N 0.236 119.263 119.070 -0.073 0.000 2.483 128 H HA 0.536 5.092 4.556 0.000 0.000 0.338 128 H C 0.338 175.665 175.328 -0.002 0.000 1.152 128 H CA -0.805 55.226 56.048 -0.028 0.000 1.264 128 H CB 0.578 30.334 29.762 -0.010 0.000 1.510 128 H HN 0.097 nan 8.280 nan 0.000 0.530 129 N N 1.799 120.576 118.700 0.127 0.000 2.411 129 N HA -0.084 4.656 4.740 0.000 0.000 0.265 129 N C 1.162 176.718 175.510 0.076 0.000 1.266 129 N CA 0.250 53.348 53.050 0.081 0.000 0.889 129 N CB 0.564 39.081 38.487 0.050 0.000 1.069 129 N HN 0.622 nan 8.380 nan 0.000 0.476 130 K N 2.709 123.162 120.400 0.089 0.000 2.063 130 K HA -0.020 4.300 4.320 0.000 0.000 0.208 130 K C 0.103 176.741 176.600 0.063 0.000 1.048 130 K CA 1.045 57.383 56.287 0.085 0.000 0.928 130 K CB 0.166 32.723 32.500 0.096 0.000 0.713 130 K HN 0.534 nan 8.250 nan 0.000 0.442 131 I N 1.292 121.918 120.570 0.093 0.000 2.441 131 I HA 0.265 4.435 4.170 0.000 0.000 0.295 131 I C -0.702 175.457 176.117 0.070 0.000 0.994 131 I CA -0.788 60.591 61.300 0.131 0.000 1.144 131 I CB 1.957 40.117 38.000 0.267 0.000 1.314 131 I HN 0.016 nan 8.210 nan 0.000 0.445 132 K N 6.125 126.489 120.400 -0.060 0.000 2.502 132 K HA 0.476 4.796 4.320 0.000 0.000 0.257 132 K C -2.763 173.455 176.600 -0.637 0.000 0.938 132 K CA -1.737 54.338 56.287 -0.353 0.000 0.819 132 K CB 2.693 34.990 32.500 -0.338 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 0.222 177.204 177.300 -0.531 0.000 1.216 133 P CA 0.030 62.398 63.100 -1.220 0.000 0.776 133 P CB 0.600 31.550 31.700 -1.250 0.000 0.881 134 M N 3.107 122.526 119.600 -0.301 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.935 178.163 176.300 -0.120 0.000 1.062 134 M CA 1.749 56.954 55.300 -0.157 0.000 1.099 134 M CB -0.279 32.310 32.600 -0.019 0.000 1.394 134 M HN 0.308 nan 8.290 nan 0.000 0.426 135 K N -0.116 120.203 120.400 -0.135 0.000 2.160 135 K HA -0.143 4.178 4.320 0.000 0.000 0.206 135 K C 1.254 177.788 176.600 -0.110 0.000 1.047 135 K CA 1.746 57.976 56.287 -0.094 0.000 0.930 135 K CB -0.391 32.054 32.500 -0.093 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.499 123.212 122.820 -0.179 0.000 2.387 136 A HA 0.452 4.772 4.320 0.000 0.000 0.234 136 A C 0.667 178.148 177.584 -0.172 0.000 1.253 136 A CA 0.048 51.983 52.037 -0.170 0.000 0.894 136 A CB 0.233 19.104 19.000 -0.216 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.858 123.574 122.820 -0.174 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.603 178.197 177.584 0.017 0.000 1.424 137 A CA 0.099 52.020 52.037 -0.193 0.000 0.940 137 A CB -0.575 18.152 19.000 -0.456 0.000 1.149 137 A HN 1.090 nan 8.150 nan 0.000 0.505 138 A N 1.845 124.682 122.820 0.028 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.215 177.584 0.194 0.000 1.095 138 A CA 0.876 52.960 52.037 0.078 0.000 0.775 138 A CB -0.858 18.155 19.000 0.022 0.000 1.036 138 A HN 2.532 nan 8.150 nan 0.000 0.510 139 G N 1.283 110.193 108.800 0.185 0.000 2.134 139 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 139 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 139 G C -0.226 174.801 174.900 0.212 0.000 0.993 139 G CA -0.025 45.163 45.100 0.146 0.000 0.669 139 G HN 0.606 nan 8.290 nan 0.000 0.519 140 F N 2.468 122.489 119.950 0.118 0.000 2.422 140 F HA 0.782 5.309 4.527 0.000 0.000 0.333 140 F C 0.830 176.756 175.800 0.209 0.000 1.095 140 F CA -0.369 57.715 58.000 0.139 0.000 1.038 140 F CB 1.331 40.347 39.000 0.026 0.000 1.156 140 F HN 0.386 nan 8.300 nan 0.000 0.483 141 H N -0.104 119.028 119.070 0.102 0.000 3.042 141 H HA 0.412 4.968 4.556 0.000 0.000 0.346 141 H C -1.583 173.779 175.328 0.057 0.000 1.294 141 H CA -1.197 54.891 56.048 0.066 0.000 1.141 141 H CB 0.384 30.155 29.762 0.016 0.000 1.872 141 H HN 0.273 nan 8.280 nan 0.000 0.541 142 V N 2.840 122.802 119.914 0.079 0.000 2.450 142 V HA 0.003 4.123 4.120 0.000 0.000 0.281 142 V C 1.446 177.543 176.094 0.005 0.000 1.019 142 V CA 0.902 63.214 62.300 0.018 0.000 1.062 142 V CB 0.515 32.373 31.823 0.058 0.000 0.979 142 V HN 0.912 nan 8.190 nan 0.000 0.477 143 S N 3.112 118.760 115.700 -0.086 0.000 2.503 143 S HA 0.559 5.029 4.470 0.000 0.000 0.215 143 S C 0.567 175.167 174.600 -0.000 0.000 1.003 143 S CA 0.317 58.490 58.200 -0.046 0.000 0.910 143 S CB 0.463 63.572 63.200 -0.151 0.000 0.790 143 S HN 1.173 nan 8.310 nan 0.000 0.514 144 A N -0.271 122.547 122.820 -0.004 0.000 2.612 144 A HA 0.757 5.078 4.320 0.000 0.000 0.293 144 A C 0.278 177.870 177.584 0.012 0.000 1.075 144 A CA -0.241 51.801 52.037 0.007 0.000 0.680 144 A CB 0.529 19.529 19.000 -0.000 0.000 1.279 144 A HN 1.694 nan 8.150 nan 0.000 0.411 145 G N 0.202 109.012 108.800 0.016 0.000 2.760 145 G HA2 0.284 4.244 3.960 0.000 0.000 0.246 145 G HA3 0.284 4.244 3.960 0.000 0.000 0.246 145 G C -0.337 174.579 174.900 0.025 0.000 1.359 145 G CA 0.057 45.169 45.100 0.019 0.000 0.861 145 G HN 1.792 nan 8.290 nan 0.000 0.541 146 K N 0.586 121.003 120.400 0.027 0.000 2.349 146 K HA 0.330 4.650 4.320 0.000 0.000 0.288 146 K C 0.551 177.174 176.600 0.038 0.000 1.058 146 K CA -0.372 55.934 56.287 0.031 0.000 0.953 146 K CB 0.466 32.984 32.500 0.031 0.000 0.997 146 K HN 0.649 nan 8.250 nan 0.000 0.477 147 N N 6.405 125.129 118.700 0.041 0.000 2.431 147 N HA 0.064 4.804 4.740 0.000 0.000 0.265 147 N C -1.899 173.642 175.510 0.050 0.000 1.184 147 N CA -1.720 51.359 53.050 0.049 0.000 0.943 147 N CB 0.996 39.514 38.487 0.051 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 0.449 177.784 177.300 0.059 0.000 1.151 148 P CA 0.648 63.784 63.100 0.060 0.000 0.828 148 P CB 0.165 31.908 31.700 0.071 0.000 0.788 149 I N 0.410 121.018 120.570 0.064 0.000 3.085 149 I HA -0.064 4.106 4.170 0.000 0.000 0.302 149 I C 1.651 177.797 176.117 0.048 0.000 1.234 149 I CA 1.608 62.945 61.300 0.061 0.000 1.396 149 I CB -0.864 37.173 38.000 0.062 0.000 1.385 149 I HN 0.267 nan 8.210 nan 0.000 0.533 150 G N 4.971 113.797 108.800 0.044 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 0.028 0.000 0.997 150 G CA -0.651 44.468 45.100 0.033 0.000 0.640 150 G HN 0.438 nan 8.290 nan 0.000 0.496 151 L N 2.896 124.140 121.223 0.034 0.000 2.426 151 L HA 0.369 4.709 4.340 0.000 0.000 0.271 151 L C -1.503 175.381 176.870 0.023 0.000 1.169 151 L CA -1.793 53.066 54.840 0.030 0.000 0.836 151 L CB 0.579 42.662 42.059 0.039 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 -0.006 0.000 0.788 152 P CB 0.793 32.487 31.700 -0.010 0.000 0.949 153 V N 2.486 122.373 119.914 -0.045 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 32.963 31.823 -0.058 0.000 0.985 153 V HN 0.462 nan 8.190 nan 0.000 0.436 154 R N 2.449 122.909 120.500 -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 0.734 109.471 108.800 -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 1.065 175.923 174.900 -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 -0.368 118.919 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.708 176.754 174.990 0.093 0.000 1.354 156 C CA 0.990 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 0.695 121.139 120.400 0.073 0.000 2.336 157 D HA 0.036 4.676 4.640 0.000 0.000 0.229 157 D C 1.160 177.498 176.300 0.063 0.000 1.061 157 D CA 0.019 54.057 54.000 0.065 0.000 0.875 157 D CB -0.728 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 -1.230 120.043 121.223 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 0.448 55.343 54.840 0.092 0.000 0.961 158 L CB -1.832 40.277 42.059 0.083 0.000 2.095 158 L HN 0.124 nan 8.230 nan 0.000 0.838 159 E N 0.349 120.557 120.200 0.014 0.000 2.207 159 E HA 0.594 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 -0.647 55.743 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 3.101 123.626 120.570 -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 61.491 61.300 -0.121 0.000 1.404 160 I CB 1.303 39.257 38.000 -0.076 0.000 1.403 160 I HN 0.713 nan 8.210 nan 0.000 0.539 161 A N 4.800 127.416 122.820 -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 -0.353 0.000 1.243 161 A CA 0.621 52.359 52.037 -0.499 0.000 0.887 161 A CB 0.484 18.715 19.000 -1.281 0.000 0.933 161 A HN 0.851 nan 8.150 nan 0.000 0.479 162 G N -0.417 108.225 108.800 -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 -1.693 173.161 174.900 -0.077 0.000 1.260 162 G CA -0.089 44.930 45.100 -0.135 0.000 0.853 162 G HN 0.683 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 -0.899 55.388 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 2.961 122.902 119.914 0.045 0.000 2.529 164 V HA 0.028 4.148 4.120 0.000 0.000 0.292 164 V C 0.909 177.043 176.094 0.067 0.000 1.028 164 V CA -0.125 62.216 62.300 0.069 0.000 1.074 164 V CB 0.790 32.659 31.823 0.077 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.417 119.546 119.914 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 0.091 0.000 1.457 165 V CA 0.056 62.401 62.300 0.073 0.000 1.069 165 V CB 0.289 32.150 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 0.126 0.000 2.993 166 D HA 0.430 5.070 4.640 0.000 0.000 0.284 166 D C -1.780 174.650 176.300 0.218 0.000 1.172 166 D CA -0.341 53.745 54.000 0.143 0.000 0.729 166 D CB 1.655 42.533 40.800 0.129 0.000 1.270 166 D HN 0.131 nan 8.370 nan 0.000 0.436 167 I N 1.332 122.020 120.570 0.196 0.000 2.436 167 I HA 0.373 4.543 4.170 0.000 0.000 0.289 167 I C -0.717 175.559 176.117 0.266 0.000 1.010 167 I CA -0.665 60.783 61.300 0.247 0.000 1.098 167 I CB 1.469 39.563 38.000 0.158 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 7.340 128.692 121.300 0.086 0.000 2.342 168 W HA 0.467 5.127 4.660 -0.000 0.000 0.310 168 W C 0.051 176.617 176.519 0.078 0.000 1.128 168 W CA -0.648 56.743 57.345 0.077 0.000 1.322 168 W CB 1.023 30.561 29.460 0.130 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.439 169 V N 0.923 120.903 119.914 0.109 0.000 2.837 169 V HA 0.470 4.590 4.120 0.000 0.000 0.310 169 V C -0.186 175.909 176.094 0.003 0.000 1.059 169 V CA -0.879 61.443 62.300 0.038 0.000 1.004 169 V CB 2.018 33.783 31.823 -0.096 0.000 1.045 169 V HN 0.451 nan 8.190 nan 0.000 0.465 170 D N 2.865 123.286 120.400 0.035 0.000 2.396 170 D HA 0.249 4.889 4.640 0.000 0.000 0.225 170 D C 1.015 177.320 176.300 0.009 0.000 1.121 170 D CA -0.403 53.620 54.000 0.040 0.000 0.853 170 D CB 1.326 42.169 40.800 0.072 0.000 1.043 170 D HN 0.487 nan 8.370 nan 0.000 0.500 171 I N 5.496 126.022 120.570 -0.072 0.000 2.113 171 I HA -0.147 4.024 4.170 0.000 0.000 0.238 171 I C -0.581 175.633 176.117 0.162 0.000 1.070 171 I CA 0.837 62.098 61.300 -0.064 0.000 1.332 171 I CB -2.384 35.532 38.000 -0.141 0.000 1.044 171 I HN 0.423 nan 8.210 nan 0.000 0.402 172 P HA -0.146 nan 4.420 nan 0.000 0.219 172 P C 1.156 178.533 177.300 0.127 0.000 1.146 172 P CA 1.510 64.695 63.100 0.142 0.000 0.808 172 P CB -0.042 31.732 31.700 0.123 0.000 0.779 173 E N -1.501 118.770 120.200 0.118 0.000 2.511 173 E HA 0.074 4.424 4.350 0.000 0.000 0.209 173 E C -0.213 176.454 176.600 0.111 0.000 0.986 173 E CA -0.129 56.327 56.400 0.094 0.000 0.974 173 E CB 0.175 29.915 29.700 0.066 0.000 1.030 173 E HN 0.213 nan 8.360 nan 0.000 0.490 174 Q N 0.425 120.336 119.800 0.186 0.000 2.453 174 Q HA -0.191 4.149 4.340 0.000 0.000 0.350 174 Q C -0.618 175.467 176.000 0.142 0.000 1.447 174 Q CA 0.739 56.693 55.803 0.251 0.000 0.968 174 Q CB -1.333 27.495 28.738 0.151 0.000 1.175 174 Q HN 0.322 nan 8.270 nan 0.000 0.354 175 M N 0.174 119.851 119.600 0.129 0.000 2.386 175 M HA 0.588 5.068 4.480 0.000 0.000 0.293 175 M C -0.805 175.542 176.300 0.080 0.000 1.120 175 M CA -0.434 54.913 55.300 0.079 0.000 0.909 175 M CB 2.100 34.731 32.600 0.051 0.000 1.661 175 M HN 0.341 nan 8.290 nan 0.000 0.452 176 A N 3.779 126.637 122.820 0.064 0.000 2.347 176 A HA 0.439 4.759 4.320 0.000 0.000 0.287 176 A C 0.504 178.103 177.584 0.025 0.000 1.199 176 A CA -0.273 51.807 52.037 0.072 0.000 0.851 176 A CB 0.293 19.333 19.000 0.067 0.000 1.118 176 A HN 0.979 nan 8.150 nan 0.000 0.525 177 R N 1.379 121.905 120.500 0.042 0.000 2.121 177 R HA 0.247 4.587 4.340 0.000 0.000 0.206 177 R C -0.751 175.329 176.300 -0.365 0.000 1.094 177 R CA 0.982 56.994 56.100 -0.147 0.000 1.055 177 R CB 0.137 30.419 30.300 -0.030 0.000 0.964 177 R HN 0.680 nan 8.270 nan 0.000 0.473 178 F N 0.103 120.096 119.950 0.071 0.000 2.599 178 F HA 0.444 4.972 4.527 0.000 0.000 0.311 178 F C -0.326 175.512 175.800 0.063 0.000 1.076 178 F CA -0.869 57.138 58.000 0.011 0.000 0.937 178 F CB 1.508 40.427 39.000 -0.135 0.000 1.282 178 F HN -0.280 nan 8.300 nan 0.000 0.460 179 L N 1.873 123.242 121.223 0.244 0.000 2.275 179 L HA 0.394 4.734 4.340 0.000 0.000 0.288 179 L C -0.125 176.825 176.870 0.132 0.000 1.046 179 L CA -0.509 54.444 54.840 0.189 0.000 0.805 179 L CB 1.585 43.728 42.059 0.141 0.000 1.193 179 L HN 0.677 nan 8.230 nan 0.000 0.426 180 E N 3.382 123.677 120.200 0.157 0.000 2.229 180 E HA 0.414 4.764 4.350 0.000 0.000 0.283 180 E C -1.429 175.233 176.600 0.103 0.000 1.030 180 E CA -0.571 55.885 56.400 0.092 0.000 0.836 180 E CB 1.353 31.231 29.700 0.297 0.000 1.068 180 E HN 0.314 nan 8.360 nan 0.000 0.401 181 V N 4.502 124.457 119.914 0.070 0.000 2.540 181 V HA 0.240 4.360 4.120 0.000 0.000 0.302 181 V C -0.208 175.916 176.094 0.050 0.000 1.035 181 V CA -0.835 61.509 62.300 0.074 0.000 0.873 181 V CB 1.629 33.519 31.823 0.112 0.000 0.992 181 V HN 0.767 nan 8.190 nan 0.000 0.428 182 E N 4.079 124.300 120.200 0.035 0.000 2.089 182 E HA 0.442 4.792 4.350 0.000 0.000 0.284 182 E C -0.738 175.862 176.600 -0.001 0.000 1.023 182 E CA -0.328 56.083 56.400 0.020 0.000 0.819 182 E CB 0.888 30.599 29.700 0.019 0.000 1.076 182 E HN 0.542 nan 8.360 nan 0.000 0.396 183 L N 3.493 124.716 121.223 -0.000 0.000 2.479 183 L HA 0.142 4.482 4.340 0.000 0.000 0.248 183 L C 1.800 178.658 176.870 -0.020 0.000 1.205 183 L CA -0.099 54.731 54.840 -0.017 0.000 0.817 183 L CB 0.276 42.338 42.059 0.005 0.000 1.162 183 L HN 0.535 nan 8.230 nan 0.000 0.486 184 K N 0.554 120.937 120.400 -0.028 0.000 2.211 184 K HA -0.192 4.128 4.320 0.000 0.000 0.204 184 K C 1.148 177.740 176.600 -0.013 0.000 1.047 184 K CA 1.886 58.159 56.287 -0.023 0.000 0.935 184 K CB -0.038 32.447 32.500 -0.025 0.000 0.728 184 K HN 0.744 nan 8.250 nan 0.000 0.452 185 D N -1.486 118.908 120.400 -0.009 0.000 2.339 185 D HA 0.092 4.732 4.640 0.000 0.000 0.217 185 D C 1.080 177.377 176.300 -0.005 0.000 1.050 185 D CA 0.603 54.599 54.000 -0.006 0.000 0.856 185 D CB 0.243 41.040 40.800 -0.005 0.000 0.922 185 D HN 0.371 nan 8.370 nan 0.000 0.518 186 G N 0.134 108.931 108.800 -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 0.408 45.507 45.100 -0.001 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.131 115.568 115.700 -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 0.002 0.000 1.243 187 S CA 0.660 58.857 58.200 -0.004 0.000 0.999 187 S CB 2.043 65.235 63.200 -0.013 0.000 0.973 187 S HN 1.597 nan 8.310 nan 0.000 0.544 188 T N -0.719 113.834 114.554 -0.002 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.836 173.843 174.700 -0.035 0.000 1.055 188 T CA -1.131 60.970 62.100 0.003 0.000 1.009 188 T CB 1.309 70.194 68.868 0.027 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.897 121.376 120.500 -0.035 0.000 2.837 189 R HA 0.566 4.906 4.340 0.000 0.000 0.271 189 R C -0.795 175.421 176.300 -0.139 0.000 0.993 189 R CA -0.953 55.088 56.100 -0.097 0.000 0.931 189 R CB 1.885 32.159 30.300 -0.045 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.186 123.251 121.223 -0.265 0.000 2.343 190 L HA 0.526 4.867 4.340 0.000 0.000 0.275 190 L C -0.140 176.693 176.870 -0.061 0.000 1.056 190 L CA -0.727 53.919 54.840 -0.323 0.000 0.804 190 L CB 0.887 42.464 42.059 -0.803 0.000 1.203 190 L HN 0.266 nan 8.230 nan 0.000 0.440 191 L N 4.342 125.629 121.223 0.106 0.000 2.376 191 L HA 0.414 4.754 4.340 0.000 0.000 0.275 191 L C -2.295 174.714 176.870 0.233 0.000 0.987 191 L CA -1.835 53.095 54.840 0.149 0.000 0.828 191 L CB 2.735 44.867 42.059 0.122 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 0.508 177.742 177.300 -0.109 0.000 1.204 192 P CA -0.372 62.645 63.100 -0.138 0.000 0.768 192 P CB 0.755 32.372 31.700 -0.138 0.000 0.842 193 M N 3.110 122.594 119.600 -0.194 0.000 2.202 193 M HA -0.182 4.298 4.480 0.000 0.000 0.262 193 M C 1.416 177.678 176.300 -0.063 0.000 1.063 193 M CA 2.000 57.248 55.300 -0.087 0.000 1.097 193 M CB -1.149 31.388 32.600 -0.105 0.000 1.382 193 M HN 0.302 nan 8.290 nan 0.000 0.413 194 Q N -1.491 118.251 119.800 -0.097 0.000 2.472 194 Q HA 0.105 4.445 4.340 0.000 0.000 0.208 194 Q C 0.630 176.610 176.000 -0.033 0.000 0.958 194 Q CA 0.738 56.503 55.803 -0.062 0.000 0.932 194 Q CB 0.073 28.763 28.738 -0.080 0.000 1.007 194 Q HN 0.380 nan 8.270 nan 0.000 0.508 195 M N 0.149 119.734 119.600 -0.025 0.000 2.596 195 M HA 0.269 4.749 4.480 0.000 0.000 0.364 195 M C -0.574 175.737 176.300 0.019 0.000 1.158 195 M CA -0.075 55.221 55.300 -0.006 0.000 0.940 195 M CB 0.707 33.297 32.600 -0.016 0.000 1.388 195 M HN -0.075 nan 8.290 nan 0.000 0.522 196 V N -2.205 117.728 119.914 0.031 0.000 2.925 196 V HA 0.609 4.729 4.120 0.000 0.000 0.311 196 V C -0.684 175.451 176.094 0.069 0.000 1.104 196 V CA -0.980 61.357 62.300 0.062 0.000 0.954 196 V CB 3.026 34.892 31.823 0.072 0.000 1.022 196 V HN 0.180 nan 8.190 nan 0.000 0.427 197 K N 2.665 123.126 120.400 0.102 0.000 2.281 197 K HA 0.609 4.929 4.320 0.000 0.000 0.272 197 K C -0.978 175.677 176.600 0.092 0.000 1.048 197 K CA -0.560 55.781 56.287 0.090 0.000 0.898 197 K CB 1.762 34.322 32.500 0.101 0.000 1.128 197 K HN 0.757 nan 8.250 nan 0.000 0.460 198 V N 5.180 125.134 119.914 0.067 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.457 176.582 176.094 0.051 0.000 1.040 198 V CA -0.127 62.209 62.300 0.062 0.000 1.002 198 V CB 0.787 32.641 31.823 0.051 0.000 1.000 198 V HN 0.769 nan 8.190 nan 0.000 0.477 199 Q N 2.475 122.308 119.800 0.054 0.000 2.527 199 Q HA 0.346 4.687 4.340 0.000 0.000 0.220 199 Q C 1.315 177.334 176.000 0.033 0.000 1.014 199 Q CA -0.121 55.705 55.803 0.039 0.000 0.978 199 Q CB 1.278 30.040 28.738 0.039 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 1.350 59.563 58.200 0.022 0.000 0.950 200 S CB -0.176 63.033 63.200 0.016 0.000 0.784 200 S HN 0.717 nan 8.310 nan 0.000 0.504 201 N N 1.149 119.865 118.700 0.026 0.000 2.143 201 N HA 0.157 4.897 4.740 0.000 0.000 0.222 201 N C -0.015 175.514 175.510 0.031 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 -1.607 118.917 120.500 0.041 0.000 2.728 202 R HA 0.601 4.942 4.340 0.000 0.000 0.274 202 R C -2.156 174.186 176.300 0.071 0.000 1.030 202 R CA -0.868 55.264 56.100 0.052 0.000 0.876 202 R CB 0.745 31.082 30.300 0.062 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.649 121.610 119.914 0.078 0.000 2.378 203 V HA 0.319 4.440 4.120 0.000 0.000 0.288 203 V C -0.943 175.228 176.094 0.129 0.000 1.016 203 V CA -0.645 61.714 62.300 0.099 0.000 0.840 203 V CB 1.040 32.914 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 0.672 5.228 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 0.070 0.000 1.253 204 H CB 1.694 31.485 29.762 0.049 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.644 126.390 119.914 -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 -0.186 0.000 1.015 205 V CA -0.616 61.632 62.300 -0.088 0.000 0.823 205 V CB 1.108 32.996 31.823 0.109 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.699 122.389 118.700 -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 1.255 54.339 53.050 0.056 0.000 0.876 206 N CB 0.406 38.974 38.487 0.135 0.000 0.979 206 N HN 0.757 nan 8.380 nan 0.000 0.432 207 A N 1.218 124.026 122.820 -0.021 0.000 1.930 207 A HA 0.081 4.401 4.320 0.000 0.000 0.217 207 A C 1.066 178.605 177.584 -0.075 0.000 1.175 207 A CA 0.705 52.711 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 0.076 177.002 176.870 0.095 0.000 1.014 208 L CA -0.737 54.039 54.840 -0.107 0.000 0.814 208 L CB 1.972 43.762 42.059 -0.448 0.000 1.257 208 L HN 0.295 nan 8.230 nan 0.000 0.424 209 S N -0.249 115.527 115.700 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 1.181 117.021 115.700 0.232 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.421 176.161 174.600 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 61.994 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 -0.070 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 0.607 54.693 54.000 0.142 0.000 0.907 211 D CB -0.286 40.570 40.800 0.094 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 4.526 4.340 0.000 0.000 0.235 212 L C 1.508 178.537 176.870 0.264 0.000 1.127 212 L CA -0.326 54.656 54.840 0.236 0.000 0.914 212 L CB -0.032 42.120 42.059 0.155 0.000 1.193 212 L HN -0.194 nan 8.230 nan 0.000 0.502 213 F N 0.719 120.723 119.950 0.091 0.000 2.234 213 F HA -0.162 4.365 4.527 0.000 0.000 0.299 213 F C 2.544 178.337 175.800 -0.010 0.000 1.087 213 F CA 1.242 59.275 58.000 0.055 0.000 1.340 213 F CB -0.515 38.498 39.000 0.022 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.003 122.924 122.820 0.178 0.000 1.972 214 A HA -0.048 4.272 4.320 0.000 0.000 0.219 214 A C 2.543 180.101 177.584 -0.043 0.000 1.169 214 A CA 1.626 53.696 52.037 0.055 0.000 0.635 214 A CB -1.515 17.517 19.000 0.053 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.275 108.501 108.800 -0.041 0.000 2.484 215 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 215 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 215 G C 0.700 175.184 174.900 -0.693 0.000 1.130 215 G CA 0.109 45.105 45.100 -0.173 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.930 123.063 120.570 -0.728 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.766 174.030 176.117 -0.536 0.000 1.206 216 I CA -1.340 59.457 61.300 -0.838 0.000 1.420 216 I CB 0.519 38.300 38.000 -0.365 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 -0.258 176.872 177.300 -0.283 0.000 1.195 217 P CA -0.118 62.773 63.100 -0.349 0.000 0.768 217 P CB 0.241 31.735 31.700 -0.344 0.000 0.838 218 T N 0.285 114.702 114.554 -0.227 0.000 2.918 218 T HA 0.660 5.010 4.350 0.000 0.000 0.283 218 T C 0.593 175.178 174.700 -0.192 0.000 1.001 218 T CA -0.905 61.080 62.100 -0.191 0.000 1.041 218 T CB 0.495 69.280 68.868 -0.138 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 -0.096 0.000 0.985 219 I CA -1.284 59.920 61.300 -0.161 0.000 1.260 219 I CB 1.436 39.319 38.000 -0.194 0.000 1.389 219 I HN 0.787 nan 8.210 nan 0.000 0.484 220 K N 2.884 123.237 120.400 -0.078 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 -0.024 0.000 1.052 220 K CA 0.869 57.125 56.287 -0.051 0.000 0.945 220 K CB -0.192 32.280 32.500 -0.047 0.000 0.722 220 K HN 0.657 nan 8.250 nan 0.000 0.443 221 S N 1.298 116.994 115.700 -0.006 0.000 2.472 221 S HA 0.314 4.784 4.470 0.000 0.000 0.303 221 S C -2.191 172.448 174.600 0.064 0.000 1.099 221 S CA -1.780 56.433 58.200 0.021 0.000 1.077 221 S CB 1.752 64.966 63.200 0.023 0.000 1.031 221 S HN -0.076 nan 8.310 nan 0.000 0.487 222 P HA 0.082 nan 4.420 nan 0.000 0.234 222 P C 0.688 178.096 177.300 0.179 0.000 1.167 222 P CA 0.758 63.933 63.100 0.125 0.000 0.763 222 P CB -0.253 31.487 31.700 0.066 0.000 0.835 223 T N -4.330 110.280 114.554 0.094 0.000 3.200 223 T HA 0.361 4.712 4.350 0.000 0.000 0.284 223 T C 0.099 174.780 174.700 -0.031 0.000 1.009 223 T CA -0.384 61.667 62.100 -0.082 0.000 0.907 223 T CB 0.208 69.013 68.868 -0.105 0.000 1.120 223 T HN 0.012 nan 8.240 nan 0.000 0.534 224 E N 0.595 120.947 120.200 0.254 0.000 2.390 224 E HA 0.563 4.914 4.350 0.000 0.000 0.280 224 E C -1.624 175.138 176.600 0.271 0.000 0.992 224 E CA -1.123 55.431 56.400 0.256 0.000 0.790 224 E CB 2.941 32.704 29.700 0.104 0.000 1.248 224 E HN 0.168 nan 8.360 nan 0.000 0.447 225 V N -0.761 119.259 119.914 0.176 0.000 2.789 225 V HA 0.693 4.813 4.120 0.000 0.000 0.311 225 V C -0.019 176.070 176.094 -0.008 0.000 1.073 225 V CA -0.963 61.312 62.300 -0.042 0.000 0.921 225 V CB 1.457 33.143 31.823 -0.227 0.000 1.009 225 V HN 0.861 nan 8.190 nan 0.000 0.426 226 T N 0.066 114.592 114.554 -0.047 0.000 2.945 226 T HA 0.643 4.993 4.350 0.000 0.000 0.286 226 T C 1.008 175.698 174.700 -0.018 0.000 1.025 226 T CA -0.759 61.330 62.100 -0.018 0.000 1.039 226 T CB 1.651 70.502 68.868 -0.029 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.587 121.816 121.223 0.011 0.000 2.081 227 L HA -0.084 4.256 4.340 0.000 0.000 0.212 227 L C 2.513 179.391 176.870 0.014 0.000 1.080 227 L CA 1.093 55.949 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 -0.134 121.082 121.223 -0.011 0.000 2.046 228 L HA -0.196 4.144 4.340 0.000 0.000 0.208 228 L C 2.413 179.200 176.870 -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 -0.068 0.000 0.896 228 L HN 0.208 nan 8.230 nan 0.000 0.432 229 E N -0.827 119.285 120.200 -0.146 0.000 2.216 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.976 178.476 176.600 -0.166 0.000 0.988 229 E CA 0.928 57.205 56.400 -0.205 0.000 0.834 229 E CB -0.080 29.492 29.700 -0.212 0.000 0.772 229 E HN 0.603 nan 8.360 nan 0.000 0.479 230 E N 0.987 121.138 120.200 -0.082 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.453 178.087 176.600 0.057 0.000 0.989 230 E CA 1.223 57.642 56.400 0.031 0.000 0.800 230 E CB -0.019 29.757 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 1.668 178.025 176.300 0.094 0.000 0.976 231 D CA 0.944 55.005 54.000 0.103 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 -0.269 120.068 120.400 -0.104 0.000 2.211 232 K HA -0.031 4.289 4.320 0.000 0.000 0.203 232 K C 1.959 178.510 176.600 -0.083 0.000 1.050 232 K CA 0.609 56.723 56.287 -0.287 0.000 0.945 232 K CB 0.158 32.261 32.500 -0.662 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.124 120.658 120.570 -0.060 0.000 2.270 233 I HA -0.266 3.904 4.170 0.000 0.000 0.239 233 I C 2.325 178.507 176.117 0.108 0.000 1.080 233 I CA 0.647 61.941 61.300 -0.010 0.000 1.383 233 I CB -0.293 37.669 38.000 -0.063 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.179 120.553 119.300 0.123 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.969 178.028 174.990 0.115 0.000 1.236 234 C CA 1.038 60.126 59.018 0.115 0.000 1.735 234 C CB -1.843 25.958 27.740 0.101 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.953 107.937 108.800 0.150 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 0.582 nan 8.290 nan 0.000 0.565 236 Y N 1.047 121.388 120.300 0.068 0.000 2.128 236 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 236 Y C 2.965 178.866 175.900 0.003 0.000 1.154 236 Y CA 2.043 60.166 58.100 0.038 0.000 1.149 236 Y CB -0.376 38.076 38.460 -0.013 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.312 120.311 119.914 0.141 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.644 178.701 176.094 -0.061 0.000 1.051 237 V CA 1.714 64.019 62.300 0.007 0.000 1.036 237 V CB -1.558 30.286 31.823 0.034 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N 0.679 123.488 122.820 -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 1.916 53.937 52.037 -0.027 0.000 0.623 238 A CB -1.261 17.741 19.000 0.003 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.719 108.054 108.800 -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 -0.049 0.000 1.121 239 G CA 1.211 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 1.064 109.782 108.800 -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 1.757 176.600 174.900 -0.093 0.000 1.146 240 G CA 0.699 45.720 45.100 -0.131 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 -0.102 0.000 2.021 241 L HA -0.181 4.159 4.340 0.000 0.000 0.215 241 L C 2.871 179.658 176.870 -0.138 0.000 1.074 241 L CA 2.056 56.838 54.840 -0.096 0.000 0.760 241 L CB -0.288 41.718 42.059 -0.088 0.000 0.889 241 L HN 0.374 nan 8.230 nan 0.000 0.433 242 M N -2.186 117.265 119.600 -0.248 0.000 2.429 242 M HA -0.109 4.371 4.480 0.000 0.000 0.265 242 M C 1.909 177.981 176.300 -0.379 0.000 1.120 242 M CA 1.337 56.400 55.300 -0.396 0.000 1.173 242 M CB 0.166 32.338 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 0.630 58.694 58.100 -0.060 0.000 1.270 243 Y CB -0.589 37.822 38.460 -0.081 0.000 1.063 243 Y HN 0.328 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 0.232 4.552 4.320 0.000 0.000 0.213 244 A C 2.389 179.987 177.584 0.024 0.000 1.154 244 A CA 0.850 52.904 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 1.475 124.298 122.820 0.005 0.000 1.957 245 A HA -0.243 4.078 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 -1.940 17.047 19.000 -0.022 0.000 0.833 245 A HN 0.504 nan 8.150 nan 0.000 0.482 246 P HA -0.100 nan 4.420 nan 0.000 0.220 246 P C 0.857 178.175 177.300 0.030 0.000 1.148 246 P CA 1.577 64.694 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 -1.031 119.390 120.400 0.034 0.000 2.400 247 K HA 0.029 4.349 4.320 0.000 0.000 0.194 247 K C 1.201 177.826 176.600 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 32.495 32.500 0.047 0.000 0.808 247 K HN -0.010 nan 8.250 nan 0.000 0.505 248 R N 1.690 122.212 120.500 0.037 0.000 2.234 248 R HA 0.051 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 0.025 56.151 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 0.024 nan 8.270 nan 0.000 0.455 249 K N 2.334 122.763 120.400 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 56.335 56.287 0.038 0.000 0.920 249 K CB -0.558 31.964 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