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 3dtr_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 1.185 122.425 121.223 0.028 0.000 1.971 12 L HA 0.003 4.343 4.340 0.000 0.000 0.215 12 L C 2.782 179.681 176.870 0.049 0.000 1.072 12 L CA 3.186 58.047 54.840 0.036 0.000 0.758 12 L CB -1.553 40.521 42.059 0.025 0.000 0.889 12 L HN 0.744 nan 8.230 nan 0.000 0.433 13 A N -1.700 121.145 122.820 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 2.510 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 -0.893 114.850 115.700 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 -0.405 62.819 63.200 0.039 0.000 0.803 14 S HN 0.484 nan 8.310 nan 0.000 0.480 15 L N 1.944 123.241 121.223 0.123 0.000 1.988 15 L HA 0.003 4.344 4.340 0.000 0.000 0.207 15 L C 2.424 179.421 176.870 0.213 0.000 1.071 15 L CA 2.017 56.961 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 -0.430 122.479 122.820 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 2.385 54.502 52.037 0.133 0.000 0.629 16 A CB -1.136 17.910 19.000 0.078 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.895 118.804 120.570 0.215 0.000 2.315 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 0.499 nan 8.210 nan 0.000 0.419 18 Y N 0.622 121.085 120.300 0.271 0.000 2.200 18 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 18 Y C 2.518 178.567 175.900 0.248 0.000 1.137 18 Y CA 1.760 60.020 58.100 0.267 0.000 1.163 18 Y CB -0.710 37.844 38.460 0.157 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.446 116.223 115.700 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 1.651 59.855 58.200 0.006 0.000 1.018 19 S CB -0.932 62.318 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 1.093 59.080 58.000 -0.021 0.000 1.248 20 F CB -0.448 38.468 39.000 -0.140 0.000 0.999 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 W N 0.598 121.983 121.300 0.141 0.000 2.424 21 W HA -0.164 4.496 4.660 0.000 0.000 0.264 21 W C 2.125 178.580 176.519 -0.105 0.000 1.229 21 W CA 0.965 58.336 57.345 0.043 0.000 1.208 21 W CB -0.299 29.225 29.460 0.105 0.000 1.127 21 W HN 0.084 nan 8.180 nan 0.000 0.588 22 I N -1.754 118.828 120.570 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 0.599 61.857 61.300 -0.070 0.000 1.422 22 I CB -0.783 37.117 38.000 -0.168 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.002 121.785 119.950 -0.279 0.000 2.063 23 F HA -0.326 4.201 4.527 0.000 0.000 0.298 23 F C 2.241 177.843 175.800 -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 38.142 39.000 -0.459 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.754 121.573 121.223 -0.673 0.000 2.079 24 L HA -0.089 4.251 4.340 0.000 0.000 0.210 24 L C 2.428 179.115 176.870 -0.306 0.000 1.081 24 L CA 2.071 56.553 54.840 -0.597 0.000 0.752 24 L CB -1.585 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 -0.998 121.727 122.820 -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 1.335 53.356 52.037 -0.026 0.000 0.627 25 A CB -1.305 17.708 19.000 0.022 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.401 108.324 108.800 -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 1.461 176.354 174.900 -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 0.780 121.844 121.223 -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 1.549 56.251 54.840 -0.229 0.000 0.745 27 L CB -0.415 41.289 42.059 -0.591 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.236 119.323 120.570 -0.019 0.000 2.335 28 I HA -0.338 3.832 4.170 0.000 0.000 0.251 28 I C 2.395 178.537 176.117 0.040 0.000 1.129 28 I CA 1.758 63.069 61.300 0.018 0.000 1.402 28 I CB -0.471 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 0.657 120.988 120.300 0.052 0.000 2.200 29 Y HA -0.345 4.205 4.550 0.000 0.000 0.290 29 Y C 2.575 178.505 175.900 0.050 0.000 1.137 29 Y CA 1.669 59.866 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 0.492 120.784 120.300 -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 2.123 60.166 58.100 -0.096 0.000 1.115 30 Y CB -0.954 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 0.103 121.123 121.223 -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 2.061 56.640 54.840 -0.435 0.000 0.769 31 L CB -0.804 41.156 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 2.695 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 -1.638 112.498 114.554 -0.696 0.000 2.881 33 T HA -0.091 4.259 4.350 0.000 0.000 0.270 33 T C 1.404 175.842 174.700 -0.438 0.000 1.068 33 T CA 1.226 63.001 62.100 -0.542 0.000 1.131 33 T CB -0.217 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 1.585 121.491 120.200 -0.490 0.000 2.208 34 E HA 0.021 4.371 4.350 0.000 0.000 0.193 34 E C 1.642 178.069 176.600 -0.288 0.000 0.988 34 E CA 0.463 56.627 56.400 -0.394 0.000 0.828 34 E CB -0.283 29.098 29.700 -0.532 0.000 0.763 34 E HN 0.631 nan 8.360 nan 0.000 0.478 35 N N 0.055 118.561 118.700 -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 -0.234 0.000 0.851 35 N CB 0.253 38.606 38.487 -0.224 0.000 0.976 35 N HN 0.165 nan 8.380 nan 0.000 0.465 36 M N -0.327 119.060 119.600 -0.356 0.000 2.549 36 M HA 0.179 4.659 4.480 0.000 0.000 0.273 36 M C 1.273 177.438 176.300 -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 0.293 120.729 120.500 -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 0.050 0.000 1.011 37 R CA 0.728 56.814 56.100 -0.022 0.000 1.007 37 R CB 0.468 30.765 30.300 -0.006 0.000 0.911 37 R HN 0.326 nan 8.270 nan 0.000 0.468 38 E N -1.134 119.118 120.200 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 -0.260 56.202 56.400 0.103 0.000 0.781 38 E CB 1.819 31.556 29.700 0.062 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.994 109.843 108.800 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 -0.258 174.580 174.900 -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 1.100 121.387 120.300 -0.022 0.000 2.496 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 40 Y C -1.363 174.529 175.900 -0.012 0.000 1.140 40 Y CA -1.977 56.112 58.100 -0.018 0.000 1.166 40 Y CB 1.636 40.084 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 -0.341 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 0.306 121.449 121.223 -0.133 0.000 2.492 42 L HA 0.126 4.466 4.340 0.000 0.000 0.280 42 L C 1.126 177.944 176.870 -0.087 0.000 1.240 42 L CA 0.614 55.347 54.840 -0.179 0.000 0.831 42 L CB -0.375 41.602 42.059 -0.136 0.000 1.100 42 L HN 0.434 nan 8.230 nan 0.000 0.505 43 E N 0.268 120.414 120.200 -0.091 0.000 2.416 43 E HA 0.361 4.711 4.350 0.000 0.000 0.273 43 E C -1.222 175.351 176.600 -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 4.806 4.740 0.000 0.000 0.270 44 N C 0.421 175.921 175.510 -0.016 0.000 1.205 44 N CA -0.023 53.021 53.050 -0.010 0.000 0.974 44 N CB 0.674 39.162 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 0.986 57.386 56.400 -0.000 0.000 0.843 45 E CB 0.016 29.782 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 1.333 177.618 176.300 -0.025 0.000 1.047 46 D CA 0.681 54.675 54.000 -0.010 0.000 0.854 46 D CB 0.414 41.216 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 0.507 175.391 174.900 -0.026 0.000 0.987 47 G CA 0.262 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 0.718 115.261 114.554 -0.017 0.000 2.919 48 T HA 0.540 4.890 4.350 0.000 0.000 0.302 48 T C -2.180 172.514 174.700 -0.011 0.000 1.031 48 T CA -1.066 61.027 62.100 -0.010 0.000 1.127 48 T CB 1.582 70.448 68.868 -0.004 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 -0.094 31.609 31.700 0.005 0.000 0.799 50 A N 3.812 126.629 122.820 -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 1.645 124.474 122.820 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 1.192 53.240 52.037 0.018 0.000 0.632 51 A CB -0.452 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 -0.288 175.256 175.510 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 1.493 121.337 119.800 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 -0.178 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.604 29.418 28.738 0.128 0.000 1.081 53 Q HN 0.865 nan 8.270 nan 0.000 0.502 54 G N 2.131 111.000 108.800 0.116 0.000 2.757 54 G HA2 -0.199 3.762 3.960 0.000 0.000 0.638 54 G HA3 -0.199 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 -0.464 44.711 45.100 0.124 0.000 0.855 54 G HN 0.082 nan 8.290 nan 0.000 0.537 55 P HA 0.145 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 31.448 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 -1.518 174.256 175.800 -0.044 0.000 1.100 56 F CA -2.511 55.472 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 -0.370 176.937 177.300 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 0.097 0.000 1.006 58 L N 2.388 123.612 121.223 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 -1.504 53.310 54.840 -0.043 0.000 0.846 58 L CB -0.105 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 0.121 nan 4.420 nan 0.000 0.274 59 P C -1.129 176.152 177.300 -0.031 0.000 1.237 59 P CA -0.516 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 2.170 122.562 120.400 -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 -0.027 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 -1.092 176.163 177.300 -0.074 0.000 1.215 61 P CA -0.026 63.049 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 -0.250 120.078 120.400 -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 -0.657 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 3.184 117.556 114.554 -0.303 0.000 2.792 63 T HA 0.425 4.775 4.350 0.000 0.000 0.280 63 T C -1.110 173.413 174.700 -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 2.614 122.560 119.950 -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 -0.017 0.000 1.112 64 F CA -1.278 56.715 58.000 -0.013 0.000 1.096 64 F CB 0.733 39.724 39.000 -0.015 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.486 65 I N 5.442 126.110 120.570 0.162 0.000 2.291 65 I HA 0.182 4.352 4.170 0.000 0.000 0.290 65 I C -0.469 175.681 176.117 0.055 0.000 1.050 65 I CA -0.326 61.021 61.300 0.079 0.000 1.245 65 I CB 0.314 38.338 38.000 0.041 0.000 1.405 65 I HN 0.324 nan 8.210 nan 0.000 0.478 66 L N 8.461 129.702 121.223 0.031 0.000 2.367 66 L HA 0.322 4.662 4.340 0.000 0.000 0.275 66 L C -1.915 174.901 176.870 -0.089 0.000 1.129 66 L CA -1.807 53.015 54.840 -0.029 0.000 0.839 66 L CB -0.220 41.828 42.059 -0.019 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 -0.417 176.679 177.300 -0.341 0.000 1.244 67 P CA -0.058 62.821 63.100 -0.368 0.000 0.793 67 P CB 0.204 31.478 31.700 -0.710 0.000 0.984 68 H N -0.997 118.069 119.070 -0.006 0.000 2.862 68 H HA -0.152 4.404 4.556 0.000 0.000 0.290 68 H C 1.070 176.401 175.328 0.005 0.000 1.211 68 H CA 0.997 57.042 56.048 -0.004 0.000 1.140 68 H CB -2.504 27.254 29.762 -0.007 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 0.079 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 0.995 175.922 174.900 0.046 0.000 1.040 69 G CA 0.522 45.653 45.100 0.051 0.000 0.942 69 G HN 0.640 nan 8.290 nan 0.000 0.506 70 R N -0.179 120.343 120.500 0.036 0.000 2.356 70 R HA 0.395 4.735 4.340 0.000 0.000 0.234 70 R C 1.689 178.005 176.300 0.025 0.000 0.929 70 R CA 0.746 56.865 56.100 0.033 0.000 1.084 70 R CB 0.055 30.371 30.300 0.028 0.000 1.105 70 R HN 1.414 nan 8.270 nan 0.000 0.515 71 G N 0.639 109.453 108.800 0.024 0.000 2.482 71 G HA2 -0.277 3.683 3.960 0.000 0.000 0.214 71 G HA3 -0.277 3.683 3.960 0.000 0.000 0.214 71 G C -0.283 174.636 174.900 0.032 0.000 1.271 71 G CA -0.315 44.801 45.100 0.027 0.000 0.944 71 G HN 0.264 nan 8.290 nan 0.000 0.568 72 T N -2.389 112.189 114.554 0.040 0.000 2.901 72 T HA 0.766 5.116 4.350 0.000 0.000 0.293 72 T C -0.980 173.765 174.700 0.076 0.000 1.084 72 T CA -0.067 62.069 62.100 0.059 0.000 1.008 72 T CB 2.163 71.057 68.868 0.042 0.000 1.170 72 T HN 2.053 nan 8.240 nan 0.000 0.509 73 L N 0.925 122.222 121.223 0.123 0.000 2.409 73 L HA 0.739 5.079 4.340 0.000 0.000 0.272 73 L C -0.962 175.997 176.870 0.147 0.000 0.980 73 L CA -0.105 54.822 54.840 0.144 0.000 0.826 73 L CB 2.228 44.403 42.059 0.193 0.000 1.268 73 L HN 0.948 nan 8.230 nan 0.000 0.407 74 T N 5.030 119.637 114.554 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 0.056 0.000 0.992 74 T CA -0.421 61.705 62.100 0.042 0.000 0.954 74 T CB 1.252 70.127 68.868 0.012 0.000 0.934 74 T HN 0.590 nan 8.240 nan 0.000 0.440 75 V N 1.935 121.879 119.914 0.050 0.000 2.789 75 V HA 0.777 4.897 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 -3.118 59.216 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 1.396 33.111 31.700 0.025 0.000 0.949 77 G N 0.684 109.505 108.800 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 -3.059 171.859 174.900 0.029 0.000 1.383 77 G CA -1.158 43.960 45.100 0.030 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 0.333 63.444 63.100 0.018 0.000 0.763 78 P CB 0.683 32.392 31.700 0.015 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 -0.360 176.236 176.600 -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 1.897 117.590 115.700 -0.012 0.000 2.548 80 S HA 0.114 4.584 4.470 0.000 0.000 0.278 80 S C 0.390 174.973 174.600 -0.029 0.000 1.150 80 S CA -0.559 57.629 58.200 -0.020 0.000 0.907 80 S CB 1.108 64.302 63.200 -0.011 0.000 1.108 80 S HN 0.355 nan 8.310 nan 0.000 0.459 81 E N 1.741 121.910 120.200 -0.050 0.000 2.110 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C -0.210 176.350 176.600 -0.068 0.000 0.988 81 E CA 1.103 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 0.153 120.528 120.400 -0.041 0.000 2.772 82 D HA -0.199 4.441 4.640 0.000 0.000 0.233 82 D C -0.283 176.012 176.300 -0.009 0.000 1.143 82 D CA 1.279 55.273 54.000 -0.009 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 -2.539 117.924 120.500 -0.062 0.000 2.664 83 R HA 0.607 4.947 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 -1.447 54.603 56.100 -0.083 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 -0.460 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 1.317 121.830 120.570 -0.095 0.000 2.389 85 I HA 0.312 4.482 4.170 0.000 0.000 0.288 85 I C 0.448 176.525 176.117 -0.067 0.000 0.999 85 I CA -1.547 59.689 61.300 -0.107 0.000 1.129 85 I CB 0.797 38.724 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 -0.056 0.000 3.157 86 A HA 0.666 4.986 4.320 0.000 0.000 0.276 86 A C -0.202 177.369 177.584 -0.021 0.000 1.524 86 A CA -0.161 51.857 52.037 -0.032 0.000 1.236 86 A CB -0.371 18.613 19.000 -0.027 0.000 1.173 86 A HN 0.651 nan 8.150 nan 0.000 0.595 87 L N 0.655 121.871 121.223 -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 2.335 44.403 42.059 0.015 0.000 1.321 87 L HN 0.443 nan 8.230 nan 0.000 0.413 88 A N 2.307 125.182 122.820 0.093 0.000 2.414 88 A HA 0.676 4.996 4.320 0.000 0.000 0.306 88 A C -0.686 176.970 177.584 0.120 0.000 1.054 88 A CA -0.667 51.426 52.037 0.095 0.000 0.724 88 A CB 1.596 20.621 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.323 120.895 120.500 0.121 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 1.171 57.260 56.100 -0.017 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 -0.918 113.547 114.554 -0.149 0.000 3.044 90 T HA 0.431 4.781 4.350 0.000 0.000 0.260 90 T C 0.178 174.771 174.700 -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 69.517 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 0.750 5.070 4.320 0.000 0.000 0.288 91 A C 0.643 178.110 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.328 0.000 0.713 91 A CB 0.984 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 -1.752 118.050 119.914 -0.188 0.000 3.621 92 V HA 0.353 4.473 4.120 0.000 0.000 0.285 92 V C 0.385 176.451 176.094 -0.048 0.000 1.346 92 V CA 0.975 63.219 62.300 -0.093 0.000 1.104 92 V CB -0.806 30.966 31.823 -0.085 0.000 0.913 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 S N -0.507 115.167 115.700 -0.043 0.000 2.634 93 S HA 0.623 5.093 4.470 0.000 0.000 0.296 93 S C -0.589 174.100 174.600 0.147 0.000 1.104 93 S CA -0.794 57.436 58.200 0.051 0.000 0.920 93 S CB 1.641 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 0.140 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 0.574 57.061 56.400 0.144 0.000 0.921 94 E CB 0.203 29.955 29.700 0.086 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 -0.246 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 1.253 121.165 119.950 -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 -2.371 55.566 58.000 -0.106 0.000 0.967 96 F CB 1.323 40.248 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 0.129 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 -0.429 118.674 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 98 H C -0.237 175.110 175.328 0.032 0.000 1.031 98 H CA -0.757 55.313 56.048 0.037 0.000 1.206 98 H CB 1.673 31.447 29.762 0.020 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.591 128.471 122.820 0.099 0.000 2.331 99 A HA 0.370 4.690 4.320 0.000 0.000 0.283 99 A C -2.296 175.320 177.584 0.054 0.000 1.142 99 A CA -1.545 50.533 52.037 0.069 0.000 0.812 99 A CB 0.083 19.105 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 32.198 31.700 -0.067 0.000 0.838 101 T N -0.710 113.835 114.554 -0.015 0.000 3.086 101 T HA 0.355 4.706 4.350 0.000 0.000 0.250 101 T C 0.936 175.624 174.700 -0.020 0.000 1.074 101 T CA 0.570 62.663 62.100 -0.011 0.000 0.988 101 T CB -0.156 68.709 68.868 -0.005 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.349 109.128 108.800 -0.035 0.000 3.354 102 G HA2 0.416 4.376 3.960 0.000 0.000 0.174 102 G HA3 0.416 4.376 3.960 0.000 0.000 0.174 102 G C -1.651 173.210 174.900 -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 1.064 121.423 120.400 -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 -2.072 51.863 54.000 -0.108 0.000 0.840 103 D CB 2.232 43.002 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 1.815 178.969 177.300 -0.244 0.000 1.149 104 P CA 0.944 63.813 63.100 -0.385 0.000 0.817 104 P CB 0.260 31.410 31.700 -0.917 0.000 0.785 105 M N 0.086 119.524 119.600 -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 1.936 57.181 55.300 -0.092 0.000 1.114 105 M CB -1.558 30.958 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 1.307 57.673 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 -0.837 119.612 120.400 0.082 0.000 2.305 107 D HA 0.017 4.657 4.640 0.000 0.000 0.206 107 D C 0.780 177.150 176.300 0.117 0.000 0.974 107 D CA 0.862 54.910 54.000 0.079 0.000 0.871 107 D CB 0.389 41.191 40.800 0.003 0.000 0.947 107 D HN 0.340 nan 8.370 nan 0.000 0.516 108 G N 0.935 109.820 108.800 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 45.653 45.100 0.166 0.000 0.863 108 G HN 0.384 nan 8.290 nan 0.000 0.495 109 V N -2.812 117.088 119.914 -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 0.052 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 1.491 110.329 108.800 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 1.817 64.940 63.100 0.038 0.000 0.760 111 P CB -0.063 31.599 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 1.024 178.705 177.584 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 1.628 117.383 115.700 0.093 0.000 2.563 113 S HA 0.291 4.761 4.470 0.000 0.000 0.284 113 S C -0.249 174.423 174.600 0.122 0.000 1.331 113 S CA 0.149 58.357 58.200 0.013 0.000 1.047 113 S CB 0.049 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 0.568 121.882 121.300 0.024 0.000 3.032 114 W HA 0.691 5.351 4.660 -0.000 0.000 0.335 114 W C -1.822 174.703 176.519 0.010 0.000 1.154 114 W CA -1.086 56.272 57.345 0.020 0.000 1.204 114 W CB 0.213 29.688 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 0.296 0.000 2.532 115 V HA 0.464 4.584 4.120 0.000 0.000 0.295 115 V C 0.724 177.038 176.094 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 5.446 128.421 122.820 0.258 0.000 3.030 116 A HA 0.231 4.551 4.320 0.000 0.000 0.273 116 A C 0.811 178.498 177.584 0.172 0.000 1.841 116 A CA -0.034 52.191 52.037 0.313 0.000 1.479 116 A CB -0.788 18.336 19.000 0.207 0.000 1.048 116 A HN 0.804 nan 8.150 nan 0.000 0.612 117 R N 0.287 120.884 120.500 0.163 0.000 2.738 117 R HA 0.251 4.591 4.340 0.000 0.000 0.275 117 R C 0.130 176.473 176.300 0.071 0.000 1.121 117 R CA -0.436 55.720 56.100 0.093 0.000 1.207 117 R CB 0.520 30.869 30.300 0.081 0.000 1.141 117 R HN 0.615 nan 8.270 nan 0.000 0.571 118 R N 0.666 121.195 120.500 0.048 0.000 2.643 118 R HA -0.056 4.284 4.340 0.000 0.000 0.270 118 R C 0.067 176.383 176.300 0.026 0.000 1.061 118 R CA 0.083 56.205 56.100 0.037 0.000 1.107 118 R CB 0.272 30.590 30.300 0.032 0.000 0.999 118 R HN 0.449 nan 8.270 nan 0.000 0.460 119 D N 3.376 123.787 120.400 0.017 0.000 3.134 119 D HA 0.164 4.804 4.640 0.000 0.000 0.248 119 D C -0.912 175.392 176.300 0.006 0.000 1.273 119 D CA 0.166 54.166 54.000 -0.000 0.000 0.904 119 D CB -0.213 40.582 40.800 -0.008 0.000 1.089 119 D HN 0.250 nan 8.370 nan 0.000 0.478 120 L N 0.999 122.232 121.223 0.016 0.000 2.422 120 L HA 0.501 4.841 4.340 0.000 0.000 0.264 120 L C -2.372 174.518 176.870 0.034 0.000 0.984 120 L CA -2.117 52.739 54.840 0.026 0.000 0.819 120 L CB 2.713 44.792 42.059 0.034 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 -0.930 176.411 177.300 0.069 0.000 1.244 121 P CA -0.467 62.667 63.100 0.057 0.000 0.801 121 P CB 0.684 32.424 31.700 0.066 0.000 1.006 122 E N 1.243 121.489 120.200 0.075 0.000 2.366 122 E HA 0.153 4.503 4.350 0.000 0.000 0.266 122 E C -0.606 176.052 176.600 0.097 0.000 1.015 122 E CA -0.202 56.245 56.400 0.079 0.000 0.906 122 E CB 0.067 29.812 29.700 0.074 0.000 0.979 122 E HN 0.326 nan 8.360 nan 0.000 0.443 123 L N 3.885 125.182 121.223 0.123 0.000 2.334 123 L HA 0.292 4.632 4.340 0.000 0.000 0.275 123 L C 0.401 177.366 176.870 0.159 0.000 1.036 123 L CA -1.170 53.757 54.840 0.144 0.000 0.807 123 L CB 1.061 43.251 42.059 0.218 0.000 1.231 123 L HN 0.648 nan 8.230 nan 0.000 0.438 124 D N 1.132 121.607 120.400 0.126 0.000 2.414 124 D HA 0.060 4.700 4.640 0.000 0.000 0.259 124 D C 1.293 177.676 176.300 0.138 0.000 1.269 124 D CA -0.152 53.923 54.000 0.125 0.000 1.028 124 D CB 0.464 41.349 40.800 0.142 0.000 1.093 124 D HN 0.566 nan 8.370 nan 0.000 0.545 125 G N -1.792 107.041 108.800 0.055 0.000 2.498 125 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 125 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 125 G C 1.053 175.805 174.900 -0.247 0.000 1.119 125 G CA 0.867 45.925 45.100 -0.071 0.000 0.766 125 G HN 0.625 nan 8.290 nan 0.000 0.552 126 H N -1.355 117.643 119.070 -0.121 0.000 2.595 126 H HA 0.353 4.909 4.556 0.000 0.000 0.265 126 H C 1.988 176.952 175.328 -0.606 0.000 0.953 126 H CA 0.555 56.409 56.048 -0.325 0.000 1.197 126 H CB 0.778 30.301 29.762 -0.398 0.000 1.438 126 H HN 0.371 nan 8.280 nan 0.000 0.531 127 G N 0.216 108.661 108.800 -0.592 0.000 2.148 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.203 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.203 127 G C -0.477 174.244 174.900 -0.298 0.000 0.993 127 G CA -0.430 44.203 45.100 -0.778 0.000 0.661 127 G HN 0.356 nan 8.290 nan 0.000 0.518 128 H N 0.420 119.445 119.070 -0.076 0.000 2.483 128 H HA 0.443 5.000 4.556 0.000 0.000 0.338 128 H C 0.480 175.805 175.328 -0.005 0.000 1.152 128 H CA -1.060 54.969 56.048 -0.032 0.000 1.264 128 H CB 0.595 30.348 29.762 -0.016 0.000 1.510 128 H HN 0.109 nan 8.280 nan 0.000 0.530 129 N N 1.675 120.450 118.700 0.125 0.000 2.411 129 N HA -0.085 4.655 4.740 0.000 0.000 0.265 129 N C 1.372 176.928 175.510 0.076 0.000 1.266 129 N CA 0.235 53.332 53.050 0.079 0.000 0.889 129 N CB 0.812 39.325 38.487 0.043 0.000 1.069 129 N HN 0.603 nan 8.380 nan 0.000 0.476 130 K N 2.719 123.172 120.400 0.088 0.000 2.063 130 K HA -0.025 4.295 4.320 0.000 0.000 0.208 130 K C 0.101 176.741 176.600 0.065 0.000 1.048 130 K CA 1.056 57.393 56.287 0.085 0.000 0.928 130 K CB 0.162 32.718 32.500 0.094 0.000 0.713 130 K HN 0.535 nan 8.250 nan 0.000 0.442 131 I N 1.274 121.901 120.570 0.095 0.000 2.441 131 I HA 0.266 4.436 4.170 0.000 0.000 0.295 131 I C -0.700 175.460 176.117 0.072 0.000 0.994 131 I CA -0.792 60.588 61.300 0.133 0.000 1.144 131 I CB 1.958 40.120 38.000 0.269 0.000 1.314 131 I HN 0.018 nan 8.210 nan 0.000 0.445 132 K N 6.121 126.486 120.400 -0.057 0.000 2.502 132 K HA 0.475 4.795 4.320 0.000 0.000 0.257 132 K C -2.763 173.456 176.600 -0.636 0.000 0.938 132 K CA -1.737 54.339 56.287 -0.353 0.000 0.819 132 K CB 2.694 34.992 32.500 -0.337 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 0.223 177.204 177.300 -0.531 0.000 1.216 133 P CA 0.031 62.399 63.100 -1.220 0.000 0.776 133 P CB 0.600 31.549 31.700 -1.252 0.000 0.881 134 M N 3.103 122.523 119.600 -0.299 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.935 178.164 176.300 -0.118 0.000 1.062 134 M CA 1.748 56.955 55.300 -0.155 0.000 1.099 134 M CB -0.279 32.311 32.600 -0.016 0.000 1.394 134 M HN 0.309 nan 8.290 nan 0.000 0.426 135 K N -0.117 120.203 120.400 -0.134 0.000 2.160 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 1.254 177.787 176.600 -0.111 0.000 1.047 135 K CA 1.745 57.975 56.287 -0.095 0.000 0.930 135 K CB -0.389 32.054 32.500 -0.094 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.499 123.210 122.820 -0.181 0.000 2.387 136 A HA 0.452 4.772 4.320 0.000 0.000 0.234 136 A C 0.667 178.147 177.584 -0.173 0.000 1.253 136 A CA 0.048 51.981 52.037 -0.174 0.000 0.894 136 A CB 0.234 19.100 19.000 -0.223 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.858 123.575 122.820 -0.171 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.602 178.202 177.584 0.027 0.000 1.424 137 A CA 0.099 52.025 52.037 -0.185 0.000 0.940 137 A CB -0.573 18.160 19.000 -0.446 0.000 1.149 137 A HN 1.090 nan 8.150 nan 0.000 0.505 138 A N 1.847 124.691 122.820 0.039 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.223 177.584 0.207 0.000 1.095 138 A CA 0.875 52.965 52.037 0.088 0.000 0.775 138 A CB -0.857 18.163 19.000 0.034 0.000 1.036 138 A HN 2.533 nan 8.150 nan 0.000 0.510 139 G N 1.282 110.199 108.800 0.195 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 -0.226 174.807 174.900 0.222 0.000 0.993 139 G CA -0.023 45.170 45.100 0.156 0.000 0.669 139 G HN 0.606 nan 8.290 nan 0.000 0.519 140 F N 2.467 122.493 119.950 0.127 0.000 2.422 140 F HA 0.782 5.309 4.527 0.000 0.000 0.333 140 F C 0.830 176.759 175.800 0.215 0.000 1.095 140 F CA -0.374 57.714 58.000 0.147 0.000 1.038 140 F CB 1.332 40.353 39.000 0.035 0.000 1.156 140 F HN 0.386 nan 8.300 nan 0.000 0.483 141 H N -0.103 119.031 119.070 0.107 0.000 3.042 141 H HA 0.413 4.969 4.556 -0.000 0.000 0.346 141 H C -1.583 173.781 175.328 0.060 0.000 1.294 141 H CA -1.198 54.892 56.048 0.070 0.000 1.141 141 H CB 0.386 30.159 29.762 0.019 0.000 1.872 141 H HN 0.273 nan 8.280 nan 0.000 0.541 142 V N 2.840 122.803 119.914 0.082 0.000 2.446 142 V HA 0.003 4.123 4.120 0.000 0.000 0.276 142 V C 1.445 177.544 176.094 0.008 0.000 1.030 142 V CA 0.902 63.215 62.300 0.021 0.000 1.033 142 V CB 0.515 32.374 31.823 0.060 0.000 0.993 142 V HN 0.912 nan 8.190 nan 0.000 0.477 143 S N 3.112 118.762 115.700 -0.084 0.000 2.503 143 S HA 0.560 5.030 4.470 0.000 0.000 0.215 143 S C 0.567 175.168 174.600 0.002 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 -0.148 0.000 0.790 143 S HN 1.172 nan 8.310 nan 0.000 0.514 144 A N -0.269 122.550 122.820 -0.002 0.000 2.612 144 A HA 0.758 5.078 4.320 0.000 0.000 0.293 144 A C 0.278 177.871 177.584 0.014 0.000 1.075 144 A CA -0.241 51.801 52.037 0.009 0.000 0.680 144 A CB 0.530 19.530 19.000 0.001 0.000 1.279 144 A HN 1.694 nan 8.150 nan 0.000 0.411 145 G N 0.201 109.012 108.800 0.017 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 0.026 0.000 1.359 145 G CA 0.057 45.169 45.100 0.020 0.000 0.861 145 G HN 1.792 nan 8.290 nan 0.000 0.541 146 K N 0.587 121.004 120.400 0.028 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 0.039 0.000 1.058 146 K CA -0.370 55.936 56.287 0.032 0.000 0.953 146 K CB 0.464 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 6.406 125.131 118.700 0.042 0.000 2.431 147 N HA 0.064 4.804 4.740 0.000 0.000 0.265 147 N C -1.898 173.642 175.510 0.051 0.000 1.184 147 N CA -1.718 51.362 53.050 0.050 0.000 0.943 147 N CB 0.996 39.514 38.487 0.052 0.000 1.080 147 N HN 0.430 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 0.059 0.000 1.151 148 P CA 0.646 63.783 63.100 0.061 0.000 0.828 148 P CB 0.166 31.909 31.700 0.072 0.000 0.788 149 I N 0.413 121.022 120.570 0.065 0.000 3.085 149 I HA -0.064 4.106 4.170 0.000 0.000 0.302 149 I C 1.651 177.797 176.117 0.048 0.000 1.234 149 I CA 1.607 62.944 61.300 0.062 0.000 1.396 149 I CB -0.866 37.171 38.000 0.063 0.000 1.385 149 I HN 0.266 nan 8.210 nan 0.000 0.533 150 G N 4.970 113.796 108.800 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 -0.652 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 2.891 124.134 121.223 0.034 0.000 2.426 151 L HA 0.369 4.709 4.340 0.000 0.000 0.271 151 L C -1.504 175.380 176.870 0.024 0.000 1.169 151 L CA -1.794 53.065 54.840 0.031 0.000 0.836 151 L CB 0.580 42.663 42.059 0.040 0.000 1.112 151 L HN 0.009 nan 8.230 nan 0.000 0.465 152 P HA 0.099 nan 4.420 nan 0.000 0.272 152 P C -0.880 176.417 177.300 -0.005 0.000 1.230 152 P CA -0.262 62.835 63.100 -0.006 0.000 0.788 152 P CB 0.794 32.488 31.700 -0.010 0.000 0.949 153 V N 2.480 122.367 119.914 -0.045 0.000 2.417 153 V HA 0.428 4.548 4.120 0.000 0.000 0.291 153 V C 0.519 176.536 176.094 -0.128 0.000 1.024 153 V CA -0.562 61.705 62.300 -0.054 0.000 0.861 153 V CB 1.172 32.961 31.823 -0.058 0.000 0.985 153 V HN 0.462 nan 8.190 nan 0.000 0.436 154 R N 2.451 122.912 120.500 -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 0.733 109.470 108.800 -0.105 0.000 2.502 155 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 155 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 155 G C 1.064 175.922 174.900 -0.070 0.000 1.190 155 G CA -0.550 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 -0.372 118.914 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.405 4.460 0.000 0.000 0.284 156 C C 1.705 176.752 174.990 0.094 0.000 1.354 156 C CA 0.987 60.036 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 0.673 nan 8.230 nan 0.000 0.520 157 D N 0.693 121.136 120.400 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 0.016 54.055 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 -1.232 120.041 121.223 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 0.449 55.344 54.840 0.092 0.000 0.961 158 L CB -1.832 40.277 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 0.594 4.944 4.350 0.000 0.000 0.270 159 E C 0.060 176.619 176.600 -0.068 0.000 0.927 159 E CA -0.646 55.743 56.400 -0.017 0.000 0.799 159 E CB 1.358 31.049 29.700 -0.015 0.000 1.172 159 E HN 0.170 nan 8.360 nan 0.000 0.404 160 I N 3.104 123.629 120.570 -0.075 0.000 2.496 160 I HA 0.127 4.297 4.170 0.000 0.000 0.285 160 I C 0.589 176.587 176.117 -0.197 0.000 1.080 160 I CA 0.265 61.492 61.300 -0.121 0.000 1.404 160 I CB 1.302 39.256 38.000 -0.076 0.000 1.403 160 I HN 0.713 nan 8.210 nan 0.000 0.539 161 A N 4.802 127.418 122.820 -0.340 0.000 2.127 161 A HA 0.609 4.929 4.320 0.000 0.000 0.204 161 A C 0.773 178.145 177.584 -0.353 0.000 1.243 161 A CA 0.623 52.360 52.037 -0.499 0.000 0.887 161 A CB 0.483 18.714 19.000 -1.282 0.000 0.933 161 A HN 0.850 nan 8.150 nan 0.000 0.479 162 G N -0.418 108.223 108.800 -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 -0.078 0.000 1.260 162 G CA -0.088 44.931 45.100 -0.135 0.000 0.853 162 G HN 0.683 nan 8.290 nan 0.000 0.480 163 K N -0.910 119.472 120.400 -0.029 0.000 2.498 163 K HA 0.704 5.024 4.320 0.000 0.000 0.254 163 K C -0.980 175.637 176.600 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 0.001 0.000 1.301 163 K HN 0.421 nan 8.250 nan 0.000 0.432 164 V N 2.955 122.896 119.914 0.044 0.000 2.529 164 V HA 0.029 4.149 4.120 0.000 0.000 0.292 164 V C 0.908 177.042 176.094 0.066 0.000 1.028 164 V CA -0.127 62.214 62.300 0.069 0.000 1.074 164 V CB 0.794 32.663 31.823 0.078 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.421 119.541 119.914 0.082 0.000 3.346 165 V HA 0.579 4.700 4.120 0.000 0.000 0.309 165 V C -0.027 176.121 176.094 0.091 0.000 1.457 165 V CA 0.057 62.401 62.300 0.073 0.000 1.069 165 V CB 0.291 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 -0.764 119.712 120.400 0.126 0.000 2.993 166 D HA 0.430 5.070 4.640 0.000 0.000 0.284 166 D C -1.781 174.650 176.300 0.218 0.000 1.172 166 D CA -0.341 53.745 54.000 0.143 0.000 0.729 166 D CB 1.657 42.534 40.800 0.129 0.000 1.270 166 D HN 0.131 nan 8.370 nan 0.000 0.436 167 I N 1.331 122.019 120.570 0.197 0.000 2.436 167 I HA 0.373 4.543 4.170 0.000 0.000 0.289 167 I C -0.717 175.560 176.117 0.267 0.000 1.010 167 I CA -0.665 60.783 61.300 0.248 0.000 1.098 167 I CB 1.470 39.566 38.000 0.159 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 7.339 128.692 121.300 0.087 0.000 2.342 168 W HA 0.466 5.126 4.660 -0.000 0.000 0.310 168 W C 0.056 176.623 176.519 0.080 0.000 1.128 168 W CA -0.647 56.745 57.345 0.079 0.000 1.322 168 W CB 1.020 30.559 29.460 0.132 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.439 169 V N 0.939 120.920 119.914 0.112 0.000 2.837 169 V HA 0.470 4.590 4.120 0.000 0.000 0.310 169 V C -0.179 175.920 176.094 0.008 0.000 1.059 169 V CA -0.877 61.447 62.300 0.041 0.000 1.004 169 V CB 2.003 33.771 31.823 -0.091 0.000 1.045 169 V HN 0.451 nan 8.190 nan 0.000 0.465 170 D N 2.773 123.196 120.400 0.039 0.000 2.396 170 D HA 0.255 4.895 4.640 0.000 0.000 0.225 170 D C 0.964 177.272 176.300 0.013 0.000 1.121 170 D CA -0.402 53.624 54.000 0.043 0.000 0.853 170 D CB 1.383 42.227 40.800 0.073 0.000 1.043 170 D HN 0.488 nan 8.370 nan 0.000 0.500 171 I N 5.562 126.097 120.570 -0.059 0.000 2.133 171 I HA -0.127 4.043 4.170 0.000 0.000 0.238 171 I C -0.623 175.596 176.117 0.171 0.000 1.074 171 I CA 0.757 62.027 61.300 -0.049 0.000 1.342 171 I CB -2.333 35.596 38.000 -0.118 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 1.098 178.475 177.300 0.127 0.000 1.146 172 P CA 1.469 64.655 63.100 0.143 0.000 0.808 172 P CB -0.080 31.691 31.700 0.119 0.000 0.779 173 E N -0.991 119.277 120.200 0.115 0.000 2.498 173 E HA 0.063 4.414 4.350 0.000 0.000 0.203 173 E C -0.208 176.457 176.600 0.109 0.000 1.013 173 E CA -0.178 56.277 56.400 0.092 0.000 0.927 173 E CB -0.034 29.706 29.700 0.066 0.000 1.012 173 E HN 0.272 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 -0.559 175.536 176.000 0.158 0.000 1.371 174 Q CA 0.770 56.731 55.803 0.263 0.000 1.106 174 Q CB -1.064 27.775 28.738 0.168 0.000 1.263 174 Q HN 0.348 nan 8.270 nan 0.000 0.325 175 M N 0.037 119.722 119.600 0.141 0.000 2.421 175 M HA 0.548 5.028 4.480 0.000 0.000 0.287 175 M C -1.137 175.213 176.300 0.083 0.000 1.183 175 M CA -0.443 54.908 55.300 0.085 0.000 0.916 175 M CB 2.135 34.768 32.600 0.055 0.000 1.701 175 M HN 0.345 nan 8.290 nan 0.000 0.470 176 A N 3.518 126.378 122.820 0.066 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 -0.198 51.884 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 56.938 56.100 -0.154 0.000 1.055 177 R CB 0.236 30.494 30.300 -0.071 0.000 0.964 177 R HN 0.684 nan 8.270 nan 0.000 0.473 178 F N 0.080 120.073 119.950 0.072 0.000 2.613 178 F HA 0.432 4.959 4.527 0.000 0.000 0.310 178 F C -0.420 175.418 175.800 0.063 0.000 1.085 178 F CA -0.899 57.108 58.000 0.011 0.000 0.945 178 F CB 1.450 40.368 39.000 -0.135 0.000 1.298 178 F HN -0.276 nan 8.300 nan 0.000 0.455 179 L N 1.705 123.079 121.223 0.251 0.000 2.289 179 L HA 0.427 4.767 4.340 0.000 0.000 0.285 179 L C -0.108 176.842 176.870 0.133 0.000 1.049 179 L CA -0.565 54.392 54.840 0.196 0.000 0.804 179 L CB 1.649 43.795 42.059 0.145 0.000 1.195 179 L HN 0.666 nan 8.230 nan 0.000 0.428 180 E N 2.611 122.904 120.200 0.155 0.000 2.283 180 E HA 0.453 4.803 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 -0.565 55.884 56.400 0.081 0.000 0.843 180 E CB 1.470 31.319 29.700 0.248 0.000 1.062 180 E HN 0.308 nan 8.360 nan 0.000 0.401 181 V N 4.036 123.990 119.914 0.067 0.000 2.680 181 V HA 0.275 4.395 4.120 0.000 0.000 0.309 181 V C -0.355 175.770 176.094 0.051 0.000 1.052 181 V CA -0.841 61.504 62.300 0.075 0.000 0.908 181 V CB 1.754 33.645 31.823 0.115 0.000 1.001 181 V HN 0.758 nan 8.190 nan 0.000 0.431 182 E N 3.394 123.615 120.200 0.035 0.000 2.146 182 E HA 0.522 4.872 4.350 0.000 0.000 0.282 182 E C -1.060 175.538 176.600 -0.003 0.000 0.989 182 E CA -0.400 56.012 56.400 0.019 0.000 0.799 182 E CB 1.195 30.906 29.700 0.018 0.000 1.088 182 E HN 0.525 nan 8.360 nan 0.000 0.397 183 L N 3.510 124.732 121.223 -0.002 0.000 2.454 183 L HA 0.228 4.568 4.340 0.000 0.000 0.256 183 L C 1.690 178.547 176.870 -0.021 0.000 1.136 183 L CA -0.277 54.553 54.840 -0.018 0.000 0.804 183 L CB 0.499 42.560 42.059 0.004 0.000 1.181 183 L HN 0.562 nan 8.230 nan 0.000 0.469 184 K N 0.630 121.012 120.400 -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 58.221 56.287 -0.024 0.000 0.935 184 K CB -0.019 32.466 32.500 -0.026 0.000 0.728 184 K HN 0.746 nan 8.250 nan 0.000 0.452 185 D N -1.481 118.914 120.400 -0.009 0.000 2.339 185 D HA 0.091 4.731 4.640 0.000 0.000 0.217 185 D C 1.081 177.378 176.300 -0.006 0.000 1.050 185 D CA 0.603 54.599 54.000 -0.007 0.000 0.856 185 D CB 0.238 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 -0.005 0.000 2.175 186 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 186 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 186 G C 0.403 175.303 174.900 0.000 0.000 0.982 186 G CA 0.405 45.504 45.100 -0.002 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.130 115.568 115.700 -0.003 0.000 2.652 187 S HA 0.815 5.285 4.470 0.000 0.000 0.270 187 S C 0.168 174.768 174.600 0.000 0.000 1.243 187 S CA 0.660 58.857 58.200 -0.005 0.000 0.999 187 S CB 2.042 65.234 63.200 -0.014 0.000 0.973 187 S HN 1.597 nan 8.310 nan 0.000 0.544 188 T N -0.717 113.836 114.554 -0.003 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.835 173.842 174.700 -0.037 0.000 1.055 188 T CA -1.131 60.969 62.100 0.001 0.000 1.009 188 T CB 1.309 70.192 68.868 0.025 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.898 121.375 120.500 -0.037 0.000 2.837 189 R HA 0.565 4.905 4.340 0.000 0.000 0.271 189 R C -0.795 175.419 176.300 -0.143 0.000 0.993 189 R CA -0.953 55.087 56.100 -0.100 0.000 0.931 189 R CB 1.886 32.158 30.300 -0.047 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.185 123.245 121.223 -0.271 0.000 2.343 190 L HA 0.526 4.866 4.340 0.000 0.000 0.275 190 L C -0.139 176.690 176.870 -0.069 0.000 1.056 190 L CA -0.728 53.912 54.840 -0.334 0.000 0.804 190 L CB 0.886 42.451 42.059 -0.825 0.000 1.203 190 L HN 0.266 nan 8.230 nan 0.000 0.440 191 L N 4.338 125.622 121.223 0.103 0.000 2.376 191 L HA 0.410 4.750 4.340 0.000 0.000 0.275 191 L C -2.291 174.724 176.870 0.240 0.000 0.987 191 L CA -1.841 53.090 54.840 0.151 0.000 0.828 191 L CB 2.721 44.853 42.059 0.123 0.000 1.249 191 L HN 0.275 nan 8.230 nan 0.000 0.409 192 P HA 0.009 nan 4.420 nan 0.000 0.265 192 P C 0.508 177.747 177.300 -0.102 0.000 1.193 192 P CA -0.344 62.680 63.100 -0.125 0.000 0.765 192 P CB 0.727 32.354 31.700 -0.123 0.000 0.823 193 M N 2.571 122.059 119.600 -0.188 0.000 2.267 193 M HA -0.164 4.317 4.480 0.000 0.000 0.263 193 M C 1.458 177.722 176.300 -0.060 0.000 1.063 193 M CA 1.851 57.101 55.300 -0.084 0.000 1.090 193 M CB -0.990 31.549 32.600 -0.102 0.000 1.392 193 M HN 0.289 nan 8.290 nan 0.000 0.422 194 Q N -1.428 118.316 119.800 -0.093 0.000 2.444 194 Q HA 0.101 4.441 4.340 0.000 0.000 0.206 194 Q C 0.528 176.509 176.000 -0.031 0.000 0.948 194 Q CA 0.578 56.345 55.803 -0.059 0.000 0.946 194 Q CB 0.233 28.924 28.738 -0.078 0.000 1.027 194 Q HN 0.463 nan 8.270 nan 0.000 0.513 195 M N 0.349 119.935 119.600 -0.023 0.000 2.596 195 M HA 0.201 4.681 4.480 0.000 0.000 0.364 195 M C -0.088 176.224 176.300 0.020 0.000 1.158 195 M CA -0.177 55.120 55.300 -0.005 0.000 0.940 195 M CB 0.808 33.399 32.600 -0.014 0.000 1.388 195 M HN -0.187 nan 8.290 nan 0.000 0.522 196 V N -2.192 117.742 119.914 0.033 0.000 2.841 196 V HA 0.610 4.730 4.120 0.000 0.000 0.310 196 V C -0.711 175.424 176.094 0.070 0.000 1.090 196 V CA -0.964 61.374 62.300 0.064 0.000 0.930 196 V CB 3.033 34.900 31.823 0.073 0.000 1.014 196 V HN 0.187 nan 8.190 nan 0.000 0.425 197 K N 2.748 123.210 120.400 0.102 0.000 2.281 197 K HA 0.611 4.931 4.320 0.000 0.000 0.272 197 K C -0.968 175.687 176.600 0.093 0.000 1.048 197 K CA -0.564 55.778 56.287 0.091 0.000 0.898 197 K CB 1.766 34.327 32.500 0.101 0.000 1.128 197 K HN 0.761 nan 8.250 nan 0.000 0.460 198 V N 5.179 125.133 119.914 0.067 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.456 176.582 176.094 0.052 0.000 1.040 198 V CA -0.127 62.210 62.300 0.062 0.000 1.002 198 V CB 0.787 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 2.475 122.308 119.800 0.055 0.000 2.527 199 Q HA 0.347 4.687 4.340 0.000 0.000 0.220 199 Q C 1.313 177.334 176.000 0.034 0.000 1.014 199 Q CA -0.122 55.705 55.803 0.039 0.000 0.978 199 Q CB 1.280 30.042 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 59.562 58.200 0.023 0.000 0.950 200 S CB -0.176 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 1.149 119.865 118.700 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 -1.606 118.919 120.500 0.042 0.000 2.728 202 R HA 0.601 4.941 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 0.053 0.000 0.876 202 R CB 0.745 31.082 30.300 0.063 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.651 121.612 119.914 0.079 0.000 2.378 203 V HA 0.320 4.440 4.120 0.000 0.000 0.288 203 V C -0.942 175.229 176.094 0.130 0.000 1.016 203 V CA -0.645 61.715 62.300 0.100 0.000 0.840 203 V CB 1.040 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 3.849 122.955 119.070 0.060 0.000 2.467 204 H HA 0.672 5.229 4.556 0.000 0.000 0.326 204 H C -0.892 174.492 175.328 0.093 0.000 1.094 204 H CA -0.370 55.720 56.048 0.070 0.000 1.253 204 H CB 1.695 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 6.644 126.390 119.914 -0.279 0.000 2.326 205 V HA 0.076 4.196 4.120 0.000 0.000 0.281 205 V C 1.057 177.040 176.094 -0.186 0.000 1.015 205 V CA -0.615 61.632 62.300 -0.087 0.000 0.823 205 V CB 1.107 32.995 31.823 0.109 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.700 122.390 118.700 -0.016 0.000 2.300 206 N HA -0.100 4.640 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 0.405 38.974 38.487 0.136 0.000 0.979 206 N HN 0.756 nan 8.380 nan 0.000 0.432 207 A N 1.217 124.025 122.820 -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 0.705 52.711 52.037 -0.052 0.000 0.627 207 A CB -0.121 18.836 19.000 -0.072 0.000 0.815 207 A HN 0.219 nan 8.150 nan 0.000 0.443 208 L N 0.844 122.008 121.223 -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 -0.738 54.038 54.840 -0.107 0.000 0.814 208 L CB 1.974 43.764 42.059 -0.448 0.000 1.257 208 L HN 0.295 nan 8.230 nan 0.000 0.424 209 S N -0.252 115.524 115.700 0.127 0.000 2.601 209 S HA 0.137 4.607 4.470 0.000 0.000 0.271 209 S C 1.213 176.015 174.600 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 1.180 117.020 115.700 0.233 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.421 176.161 174.600 0.234 0.000 1.052 210 S CA 1.697 59.969 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 1.378 121.881 120.400 0.172 0.000 2.378 211 D HA -0.070 4.570 4.640 0.000 0.000 0.222 211 D C 1.543 177.955 176.300 0.187 0.000 0.980 211 D CA 0.606 54.692 54.000 0.142 0.000 0.907 211 D CB -0.285 40.571 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 0.186 4.526 4.340 0.000 0.000 0.235 212 L C 1.507 178.535 176.870 0.263 0.000 1.127 212 L CA -0.326 54.656 54.840 0.236 0.000 0.914 212 L CB -0.031 42.120 42.059 0.154 0.000 1.193 212 L HN -0.194 nan 8.230 nan 0.000 0.502 213 F N 0.719 120.723 119.950 0.090 0.000 2.234 213 F HA -0.162 4.365 4.527 0.000 0.000 0.299 213 F C 2.543 178.337 175.800 -0.011 0.000 1.087 213 F CA 1.241 59.274 58.000 0.054 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 -0.004 122.923 122.820 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 17.517 19.000 0.053 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.276 108.499 108.800 -0.042 0.000 2.484 215 G HA2 0.082 4.042 3.960 0.000 0.000 0.218 215 G HA3 0.082 4.042 3.960 0.000 0.000 0.218 215 G C 0.699 175.183 174.900 -0.693 0.000 1.130 215 G CA 0.107 45.103 45.100 -0.173 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.927 123.060 120.570 -0.729 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.767 174.028 176.117 -0.537 0.000 1.206 216 I CA -1.341 59.455 61.300 -0.840 0.000 1.420 216 I CB 0.522 38.302 38.000 -0.366 0.000 1.368 216 I HN 0.003 nan 8.210 nan 0.000 0.556 217 P HA 0.014 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 -0.119 62.771 63.100 -0.349 0.000 0.768 217 P CB 0.243 31.736 31.700 -0.345 0.000 0.838 218 T N 0.284 114.701 114.554 -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 -0.193 0.000 1.041 218 T CB 0.495 69.279 68.868 -0.139 0.000 1.028 218 T HN 0.351 nan 8.240 nan 0.000 0.511 219 I N -0.190 120.270 120.570 -0.184 0.000 2.428 219 I HA 0.430 4.600 4.170 0.000 0.000 0.296 219 I C 1.360 177.418 176.117 -0.097 0.000 0.985 219 I CA -1.283 59.920 61.300 -0.162 0.000 1.260 219 I CB 1.435 39.318 38.000 -0.195 0.000 1.389 219 I HN 0.787 nan 8.210 nan 0.000 0.484 220 K N 2.889 123.241 120.400 -0.079 0.000 2.103 220 K HA -0.015 4.305 4.320 0.000 0.000 0.204 220 K C 0.873 177.458 176.600 -0.025 0.000 1.052 220 K CA 0.870 57.126 56.287 -0.052 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 1.301 116.996 115.700 -0.008 0.000 2.472 221 S HA 0.314 4.784 4.470 0.000 0.000 0.303 221 S C -2.191 172.446 174.600 0.061 0.000 1.099 221 S CA -1.780 56.431 58.200 0.018 0.000 1.077 221 S CB 1.751 64.963 63.200 0.020 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 0.686 178.091 177.300 0.175 0.000 1.167 222 P CA 0.755 63.928 63.100 0.122 0.000 0.763 222 P CB -0.252 31.485 31.700 0.063 0.000 0.835 223 T N -4.328 110.279 114.554 0.089 0.000 3.200 223 T HA 0.362 4.712 4.350 0.000 0.000 0.284 223 T C 0.099 174.776 174.700 -0.038 0.000 1.009 223 T CA -0.384 61.663 62.100 -0.089 0.000 0.907 223 T CB 0.209 69.008 68.868 -0.114 0.000 1.120 223 T HN 0.011 nan 8.240 nan 0.000 0.534 224 E N 0.596 120.946 120.200 0.250 0.000 2.390 224 E HA 0.564 4.914 4.350 0.000 0.000 0.280 224 E C -1.624 175.138 176.600 0.270 0.000 0.992 224 E CA -1.124 55.428 56.400 0.253 0.000 0.790 224 E CB 2.942 32.703 29.700 0.101 0.000 1.248 224 E HN 0.169 nan 8.360 nan 0.000 0.447 225 V N -0.761 119.259 119.914 0.177 0.000 2.789 225 V HA 0.693 4.813 4.120 0.000 0.000 0.311 225 V C -0.018 176.073 176.094 -0.004 0.000 1.073 225 V CA -0.963 61.314 62.300 -0.039 0.000 0.921 225 V CB 1.455 33.146 31.823 -0.219 0.000 1.009 225 V HN 0.861 nan 8.190 nan 0.000 0.426 226 T N 0.073 114.601 114.554 -0.044 0.000 2.945 226 T HA 0.643 4.993 4.350 0.000 0.000 0.286 226 T C 1.009 175.700 174.700 -0.015 0.000 1.025 226 T CA -0.759 61.332 62.100 -0.015 0.000 1.039 226 T CB 1.651 70.503 68.868 -0.026 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.586 121.817 121.223 0.013 0.000 2.081 227 L HA -0.084 4.256 4.340 0.000 0.000 0.212 227 L C 2.514 179.393 176.870 0.015 0.000 1.080 227 L CA 1.094 55.951 54.840 0.028 0.000 0.754 227 L CB -0.746 41.335 42.059 0.036 0.000 0.893 227 L HN 0.607 nan 8.230 nan 0.000 0.433 228 L N -0.132 121.085 121.223 -0.010 0.000 2.046 228 L HA -0.197 4.143 4.340 0.000 0.000 0.208 228 L C 2.413 179.201 176.870 -0.136 0.000 1.077 228 L CA 1.771 56.584 54.840 -0.045 0.000 0.747 228 L CB -0.327 41.692 42.059 -0.066 0.000 0.896 228 L HN 0.208 nan 8.230 nan 0.000 0.432 229 E N -0.829 119.285 120.200 -0.144 0.000 2.216 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.976 178.477 176.600 -0.164 0.000 0.988 229 E CA 0.928 57.206 56.400 -0.204 0.000 0.834 229 E CB -0.081 29.493 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 1.452 178.087 176.600 0.057 0.000 0.989 230 E CA 1.224 57.644 56.400 0.034 0.000 0.800 230 E CB -0.019 29.758 29.700 0.128 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.322 120.745 120.400 0.038 0.000 2.123 231 D HA -0.071 4.569 4.640 0.000 0.000 0.200 231 D C 1.667 178.024 176.300 0.094 0.000 0.976 231 D CA 0.942 55.004 54.000 0.103 0.000 0.831 231 D CB 0.141 41.040 40.800 0.164 0.000 0.974 231 D HN -0.027 nan 8.370 nan 0.000 0.469 232 K N -0.268 120.069 120.400 -0.104 0.000 2.211 232 K HA -0.031 4.289 4.320 0.000 0.000 0.203 232 K C 1.958 178.508 176.600 -0.083 0.000 1.050 232 K CA 0.608 56.723 56.287 -0.287 0.000 0.945 232 K CB 0.159 32.262 32.500 -0.663 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.123 120.657 120.570 -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 0.107 0.000 1.080 233 I CA 0.647 61.940 61.300 -0.011 0.000 1.383 233 I CB -0.294 37.667 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 -1.843 25.957 27.740 0.100 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.955 107.935 108.800 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 1.372 46.582 45.100 0.183 0.000 0.780 235 G HN 0.583 nan 8.290 nan 0.000 0.565 236 Y N 1.048 121.389 120.300 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 2.042 60.164 58.100 0.038 0.000 1.149 236 Y CB -0.377 38.075 38.460 -0.014 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.314 120.313 119.914 0.141 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.644 178.702 176.094 -0.061 0.000 1.051 237 V CA 1.715 64.019 62.300 0.007 0.000 1.036 237 V CB -1.558 30.286 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 -0.017 0.000 1.902 238 A HA -0.111 4.209 4.320 0.000 0.000 0.217 238 A C 2.421 179.973 177.584 -0.054 0.000 1.181 238 A CA 1.916 53.937 52.037 -0.026 0.000 0.623 238 A CB -1.261 17.741 19.000 0.004 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.719 108.053 108.800 -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 1.062 109.781 108.800 -0.137 0.000 2.422 240 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 240 G HA3 -0.173 3.787 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 0.697 45.719 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 2.871 179.658 176.870 -0.137 0.000 1.074 241 L CA 2.055 56.838 54.840 -0.095 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 -2.185 117.267 119.600 -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 1.337 56.400 55.300 -0.396 0.000 1.173 242 M CB 0.165 32.337 32.600 -0.713 0.000 1.343 242 M HN 0.037 nan 8.290 nan 0.000 0.464 243 Y N -0.321 119.942 120.300 -0.062 0.000 2.503 243 Y HA 0.347 4.897 4.550 0.000 0.000 0.278 243 Y C 2.379 178.246 175.900 -0.056 0.000 1.111 243 Y CA 0.633 58.697 58.100 -0.060 0.000 1.270 243 Y CB -0.591 37.820 38.460 -0.081 0.000 1.063 243 Y HN 0.329 nan 8.280 nan 0.000 0.548 244 A N -0.072 122.780 122.820 0.053 0.000 2.132 244 A HA 0.232 4.552 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 0.850 52.904 52.037 0.028 0.000 0.753 244 A CB -0.839 18.159 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 4.078 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 -1.939 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 -0.099 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 64.692 63.100 0.028 0.000 0.803 246 P CB -0.102 31.619 31.700 0.034 0.000 0.782 247 K N -1.033 119.388 120.400 0.034 0.000 2.400 247 K HA 0.030 4.350 4.320 0.000 0.000 0.194 247 K C 1.199 177.824 176.600 0.041 0.000 1.033 247 K CA 0.033 56.343 56.287 0.039 0.000 1.021 247 K CB -0.031 32.497 32.500 0.047 0.000 0.808 247 K HN -0.011 nan 8.250 nan 0.000 0.505 248 R N 1.690 122.213 120.500 0.037 0.000 2.234 248 R HA 0.052 4.392 4.340 0.000 0.000 0.324 248 R C 0.428 176.752 176.300 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 0.023 nan 8.270 nan 0.000 0.455 249 K N 2.336 122.765 120.400 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 -0.561 31.961 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