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 2wx5_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 0.000 176.308 176.300 0.013 0.000 2.045 11 D CA 0.000 54.002 54.000 0.004 0.000 0.868 11 D CB 0.000 40.804 40.800 0.006 0.000 0.688 12 L N 3.179 124.409 121.223 0.013 0.000 2.021 12 L HA -0.162 4.178 4.340 0.000 0.000 0.215 12 L C 2.204 179.092 176.870 0.030 0.000 1.074 12 L CA 2.324 57.175 54.840 0.019 0.000 0.760 12 L CB -0.207 41.860 42.059 0.012 0.000 0.889 12 L HN 0.646 nan 8.230 nan 0.000 0.433 13 A N -1.431 121.405 122.820 0.027 0.000 1.933 13 A HA -0.184 4.136 4.320 0.000 0.000 0.218 13 A C 2.331 179.953 177.584 0.063 0.000 1.175 13 A CA 1.918 53.976 52.037 0.034 0.000 0.628 13 A CB -0.590 18.424 19.000 0.024 0.000 0.814 13 A HN 0.532 nan 8.150 nan 0.000 0.444 14 S N -0.448 115.290 115.700 0.062 0.000 2.402 14 S HA -0.107 4.363 4.470 0.000 0.000 0.229 14 S C 1.830 176.504 174.600 0.125 0.000 1.021 14 S CA 1.276 59.529 58.200 0.088 0.000 0.974 14 S CB -0.411 62.818 63.200 0.049 0.000 0.800 14 S HN 0.540 nan 8.310 nan 0.000 0.484 15 L N 2.108 123.386 121.223 0.091 0.000 1.988 15 L HA -0.011 4.329 4.340 0.000 0.000 0.207 15 L C 2.460 179.441 176.870 0.184 0.000 1.071 15 L CA 1.847 56.761 54.840 0.125 0.000 0.744 15 L CB -0.945 41.157 42.059 0.073 0.000 0.893 15 L HN 0.237 nan 8.230 nan 0.000 0.433 16 A N -0.230 122.663 122.820 0.122 0.000 1.927 16 A HA -0.277 4.043 4.320 0.000 0.000 0.220 16 A C 2.357 180.038 177.584 0.162 0.000 1.185 16 A CA 2.423 54.525 52.037 0.107 0.000 0.639 16 A CB -1.022 18.005 19.000 0.045 0.000 0.820 16 A HN 0.565 nan 8.150 nan 0.000 0.451 17 I N -2.261 118.426 120.570 0.195 0.000 2.716 17 I HA -0.081 4.089 4.170 0.000 0.000 0.259 17 I C 2.176 178.555 176.117 0.437 0.000 1.172 17 I CA 1.161 62.615 61.300 0.257 0.000 1.478 17 I CB -0.468 37.669 38.000 0.230 0.000 1.104 17 I HN 0.596 nan 8.210 nan 0.000 0.439 18 Y N 1.500 121.961 120.300 0.269 0.000 2.153 18 Y HA -0.229 4.321 4.550 -0.000 0.000 0.289 18 Y C 2.736 178.785 175.900 0.249 0.000 1.127 18 Y CA 2.082 60.347 58.100 0.275 0.000 1.131 18 Y CB -0.398 38.160 38.460 0.163 0.000 0.995 18 Y HN 0.039 nan 8.280 nan 0.000 0.505 19 S N 0.649 116.535 115.700 0.309 0.000 2.381 19 S HA -0.313 4.157 4.470 0.000 0.000 0.230 19 S C 1.767 176.438 174.600 0.118 0.000 1.052 19 S CA 2.007 60.309 58.200 0.171 0.000 1.068 19 S CB -1.059 62.251 63.200 0.182 0.000 0.918 19 S HN 0.631 nan 8.310 nan 0.000 0.448 20 F N 0.213 120.172 119.950 0.016 0.000 2.234 20 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 20 F C 1.659 177.400 175.800 -0.098 0.000 1.087 20 F CA 0.854 58.814 58.000 -0.067 0.000 1.340 20 F CB -0.266 38.612 39.000 -0.204 0.000 1.031 20 F HN 0.201 nan 8.300 nan 0.000 0.500 21 W N 0.260 121.591 121.300 0.052 0.000 2.519 21 W HA -0.024 4.636 4.660 0.000 0.000 0.266 21 W C 2.048 178.457 176.519 -0.183 0.000 1.253 21 W CA 0.710 58.019 57.345 -0.060 0.000 1.274 21 W CB -0.208 29.252 29.460 -0.000 0.000 1.114 21 W HN 0.023 nan 8.180 nan 0.000 0.596 22 I N -1.259 119.291 120.570 -0.034 0.000 2.296 22 I HA -0.236 3.935 4.170 0.000 0.000 0.242 22 I C 2.284 178.330 176.117 -0.119 0.000 1.087 22 I CA 0.941 62.182 61.300 -0.097 0.000 1.393 22 I CB -0.783 37.124 38.000 -0.155 0.000 1.093 22 I HN -0.110 nan 8.210 nan 0.000 0.421 23 F N 1.625 121.419 119.950 -0.260 0.000 2.085 23 F HA -0.338 4.189 4.527 -0.000 0.000 0.299 23 F C 2.203 177.792 175.800 -0.351 0.000 1.096 23 F CA 2.029 59.852 58.000 -0.295 0.000 1.227 23 F CB -0.265 38.540 39.000 -0.325 0.000 0.983 23 F HN 0.000 nan 8.300 nan 0.000 0.482 24 L N 0.579 121.512 121.223 -0.484 0.000 2.109 24 L HA 0.041 4.381 4.340 0.000 0.000 0.207 24 L C 2.470 179.193 176.870 -0.245 0.000 1.086 24 L CA 1.762 56.319 54.840 -0.471 0.000 0.760 24 L CB -1.080 40.667 42.059 -0.520 0.000 0.910 24 L HN 0.172 nan 8.230 nan 0.000 0.437 25 A N -0.217 122.533 122.820 -0.117 0.000 1.908 25 A HA -0.108 4.212 4.320 0.000 0.000 0.218 25 A C 2.330 179.885 177.584 -0.048 0.000 1.181 25 A CA 1.597 53.622 52.037 -0.020 0.000 0.627 25 A CB -1.643 17.361 19.000 0.007 0.000 0.818 25 A HN 0.532 nan 8.150 nan 0.000 0.445 26 G N -0.274 108.428 108.800 -0.164 0.000 2.418 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 26 G C 1.482 176.304 174.900 -0.131 0.000 1.158 26 G CA 1.192 46.201 45.100 -0.152 0.000 0.771 26 G HN 0.521 nan 8.290 nan 0.000 0.545 27 L N 0.565 121.568 121.223 -0.367 0.000 2.083 27 L HA 0.110 4.450 4.340 0.000 0.000 0.209 27 L C 2.565 179.415 176.870 -0.032 0.000 1.083 27 L CA 1.329 55.998 54.840 -0.284 0.000 0.752 27 L CB -0.263 41.477 42.059 -0.533 0.000 0.899 27 L HN 0.256 nan 8.230 nan 0.000 0.433 28 I N -1.982 118.572 120.570 -0.026 0.000 2.439 28 I HA -0.270 3.900 4.170 0.000 0.000 0.251 28 I C 2.206 178.337 176.117 0.023 0.000 1.139 28 I CA 1.008 62.316 61.300 0.013 0.000 1.438 28 I CB -0.271 37.762 38.000 0.055 0.000 1.085 28 I HN 0.327 nan 8.210 nan 0.000 0.427 29 Y N 0.927 121.234 120.300 0.012 0.000 2.070 29 Y HA -0.393 4.157 4.550 0.000 0.000 0.279 29 Y C 2.665 178.535 175.900 -0.049 0.000 1.134 29 Y CA 1.998 60.141 58.100 0.072 0.000 1.113 29 Y CB -0.818 37.726 38.460 0.140 0.000 0.981 29 Y HN 0.188 nan 8.280 nan 0.000 0.487 30 Y N 0.581 120.902 120.300 0.034 0.000 2.062 30 Y HA -0.382 4.168 4.550 0.001 0.000 0.276 30 Y C 2.079 177.869 175.900 -0.182 0.000 1.189 30 Y CA 2.415 60.471 58.100 -0.074 0.000 1.130 30 Y CB -0.897 37.532 38.460 -0.053 0.000 0.959 30 Y HN 0.235 nan 8.280 nan 0.000 0.499 31 L N -0.336 120.709 121.223 -0.297 0.000 2.093 31 L HA -0.200 4.140 4.340 0.000 0.000 0.208 31 L C 2.588 179.185 176.870 -0.455 0.000 1.085 31 L CA 1.713 56.313 54.840 -0.399 0.000 0.755 31 L CB -0.556 41.406 42.059 -0.162 0.000 0.904 31 L HN 0.287 nan 8.230 nan 0.000 0.435 32 Q N -0.039 119.437 119.800 -0.540 0.000 2.096 32 Q HA -0.146 4.194 4.340 0.000 0.000 0.197 32 Q C 2.176 177.724 176.000 -0.753 0.000 0.964 32 Q CA 2.233 57.602 55.803 -0.725 0.000 0.838 32 Q CB -0.272 27.768 28.738 -1.164 0.000 0.906 32 Q HN 0.554 nan 8.270 nan 0.000 0.444 33 T N -1.218 112.875 114.554 -0.767 0.000 2.684 33 T HA -0.164 4.186 4.350 0.000 0.000 0.267 33 T C 1.542 175.971 174.700 -0.453 0.000 1.036 33 T CA 1.298 63.051 62.100 -0.579 0.000 1.148 33 T CB -0.515 68.052 68.868 -0.500 0.000 0.863 33 T HN 0.210 nan 8.240 nan 0.000 0.436 34 E N 1.837 121.740 120.200 -0.495 0.000 2.233 34 E HA -0.106 4.244 4.350 0.000 0.000 0.199 34 E C 1.708 178.129 176.600 -0.299 0.000 1.004 34 E CA 0.802 56.954 56.400 -0.413 0.000 0.819 34 E CB -0.500 28.858 29.700 -0.569 0.000 0.738 34 E HN 0.644 nan 8.360 nan 0.000 0.478 35 N N -0.260 118.244 118.700 -0.326 0.000 2.370 35 N HA 0.073 4.814 4.740 0.000 0.000 0.198 35 N C 0.728 176.114 175.510 -0.207 0.000 1.156 35 N CA 0.112 53.028 53.050 -0.223 0.000 0.839 35 N CB 0.201 38.564 38.487 -0.207 0.000 0.989 35 N HN 0.198 nan 8.380 nan 0.000 0.468 36 M N -0.473 118.950 119.600 -0.295 0.000 2.405 36 M HA 0.191 4.671 4.480 0.000 0.000 0.292 36 M C 0.928 177.169 176.300 -0.097 0.000 1.111 36 M CA -0.011 55.079 55.300 -0.349 0.000 0.979 36 M CB 0.512 32.669 32.600 -0.739 0.000 1.426 36 M HN -0.114 nan 8.290 nan 0.000 0.509 37 R N 0.809 121.272 120.500 -0.060 0.000 2.328 37 R HA 0.099 4.439 4.340 0.000 0.000 0.200 37 R C -0.277 176.056 176.300 0.056 0.000 0.983 37 R CA 0.619 56.718 56.100 -0.001 0.000 1.062 37 R CB 0.110 30.411 30.300 0.000 0.000 0.956 37 R HN 0.314 nan 8.270 nan 0.000 0.479 38 E N -0.898 119.359 120.200 0.095 0.000 2.343 38 E HA 0.231 4.581 4.350 0.000 0.000 0.278 38 E C 0.064 176.751 176.600 0.145 0.000 0.910 38 E CA -0.215 56.243 56.400 0.098 0.000 0.757 38 E CB 2.030 31.765 29.700 0.059 0.000 1.218 38 E HN 0.112 nan 8.360 nan 0.000 0.435 39 G N 1.460 110.298 108.800 0.063 0.000 2.212 39 G HA2 -0.313 3.647 3.960 0.000 0.000 0.266 39 G HA3 -0.313 3.647 3.960 0.000 0.000 0.266 39 G C -0.292 174.532 174.900 -0.126 0.000 0.978 39 G CA 0.658 45.734 45.100 -0.039 0.000 0.632 39 G HN 0.395 nan 8.290 nan 0.000 0.537 40 Y N 1.092 121.379 120.300 -0.021 0.000 2.387 40 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 40 Y C -1.769 174.123 175.900 -0.014 0.000 1.133 40 Y CA -2.318 55.771 58.100 -0.018 0.000 1.152 40 Y CB 1.370 39.817 38.460 -0.022 0.000 1.215 40 Y HN -0.024 nan 8.280 nan 0.000 0.466 41 P HA 0.185 nan 4.420 nan 0.000 0.274 41 P C -0.643 176.644 177.300 -0.022 0.000 1.231 41 P CA -0.474 62.706 63.100 0.134 0.000 0.790 41 P CB 0.643 32.394 31.700 0.086 0.000 0.951 42 L N 1.131 122.307 121.223 -0.078 0.000 2.499 42 L HA 0.085 4.425 4.340 0.000 0.000 0.281 42 L C 1.041 177.866 176.870 -0.076 0.000 1.234 42 L CA 0.719 55.465 54.840 -0.157 0.000 0.839 42 L CB -0.193 41.788 42.059 -0.131 0.000 1.104 42 L HN 0.389 nan 8.230 nan 0.000 0.500 43 E N 1.020 121.168 120.200 -0.087 0.000 2.312 43 E HA 0.324 4.674 4.350 0.000 0.000 0.267 43 E C -1.047 175.526 176.600 -0.045 0.000 0.894 43 E CA -0.960 55.405 56.400 -0.059 0.000 0.773 43 E CB 1.793 31.451 29.700 -0.070 0.000 1.241 43 E HN 0.519 nan 8.360 nan 0.000 0.432 44 N N 1.334 120.017 118.700 -0.028 0.000 2.424 44 N HA 0.004 4.744 4.740 0.000 0.000 0.257 44 N C 0.583 176.078 175.510 -0.025 0.000 1.250 44 N CA 0.084 53.125 53.050 -0.015 0.000 0.946 44 N CB 0.585 39.071 38.487 -0.002 0.000 1.175 44 N HN 0.524 nan 8.380 nan 0.000 0.477 45 E N 0.062 120.259 120.200 -0.005 0.000 2.394 45 E HA -0.230 4.120 4.350 0.000 0.000 0.202 45 E C 0.158 176.722 176.600 -0.061 0.000 1.029 45 E CA 1.127 57.510 56.400 -0.029 0.000 0.855 45 E CB -0.124 29.625 29.700 0.081 0.000 0.770 45 E HN 0.570 nan 8.360 nan 0.000 0.527 46 D N -1.209 119.170 120.400 -0.034 0.000 2.389 46 D HA 0.068 4.708 4.640 0.000 0.000 0.206 46 D C 1.331 177.605 176.300 -0.043 0.000 1.055 46 D CA 0.678 54.657 54.000 -0.035 0.000 0.856 46 D CB 0.540 41.331 40.800 -0.014 0.000 0.957 46 D HN 0.144 nan 8.370 nan 0.000 0.509 47 G N -0.212 108.561 108.800 -0.047 0.000 2.192 47 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 47 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 47 G C 0.414 175.294 174.900 -0.033 0.000 0.999 47 G CA 0.146 45.218 45.100 -0.047 0.000 0.659 47 G HN 0.735 nan 8.290 nan 0.000 0.503 48 T N -0.630 113.909 114.554 -0.025 0.000 2.902 48 T HA 0.668 5.019 4.350 0.000 0.000 0.280 48 T C -2.688 172.003 174.700 -0.015 0.000 0.992 48 T CA -1.792 60.298 62.100 -0.016 0.000 1.015 48 T CB 2.195 71.057 68.868 -0.010 0.000 1.044 48 T HN 0.003 nan 8.240 nan 0.000 0.520 49 P HA 0.315 nan 4.420 nan 0.000 0.264 49 P C -0.505 176.795 177.300 -0.000 0.000 1.193 49 P CA -0.132 62.966 63.100 -0.002 0.000 0.763 49 P CB 0.078 31.782 31.700 0.007 0.000 0.810 50 A N 3.510 126.329 122.820 -0.001 0.000 2.351 50 A HA 0.496 4.816 4.320 0.000 0.000 0.257 50 A C 1.577 179.168 177.584 0.013 0.000 1.087 50 A CA 0.302 52.340 52.037 0.003 0.000 0.798 50 A CB 0.048 19.046 19.000 -0.002 0.000 1.033 50 A HN 0.554 nan 8.150 nan 0.000 0.488 51 A N 1.622 124.449 122.820 0.013 0.000 1.835 51 A HA -0.104 4.216 4.320 0.000 0.000 0.215 51 A C 1.300 178.897 177.584 0.021 0.000 1.199 51 A CA 1.812 53.858 52.037 0.015 0.000 0.615 51 A CB -0.733 18.274 19.000 0.012 0.000 0.838 51 A HN 0.874 nan 8.150 nan 0.000 0.444 52 N N 0.568 119.281 118.700 0.022 0.000 2.399 52 N HA 0.124 4.865 4.740 0.000 0.000 0.259 52 N C 0.331 175.872 175.510 0.051 0.000 1.160 52 N CA 0.033 53.101 53.050 0.030 0.000 0.946 52 N CB 0.627 39.129 38.487 0.025 0.000 1.156 52 N HN 0.256 nan 8.380 nan 0.000 0.489 53 Q N 2.396 122.235 119.800 0.065 0.000 2.319 53 Q HA 0.227 4.567 4.340 0.000 0.000 0.202 53 Q C 0.713 176.799 176.000 0.142 0.000 0.896 53 Q CA 0.267 56.139 55.803 0.115 0.000 0.942 53 Q CB -0.028 28.775 28.738 0.108 0.000 1.083 53 Q HN 0.862 nan 8.270 nan 0.000 0.510 54 G N 2.222 111.078 108.800 0.092 0.000 2.828 54 G HA2 -0.204 3.756 3.960 0.000 0.000 0.463 54 G HA3 -0.204 3.756 3.960 0.000 0.000 0.463 54 G C -1.964 172.939 174.900 0.005 0.000 1.394 54 G CA -0.237 44.909 45.100 0.077 0.000 0.862 54 G HN 0.135 nan 8.290 nan 0.000 0.540 55 P HA 0.239 nan 4.420 nan 0.000 0.245 55 P C 0.205 177.299 177.300 -0.344 0.000 1.206 55 P CA 0.632 63.566 63.100 -0.277 0.000 0.781 55 P CB 0.132 31.559 31.700 -0.455 0.000 0.994 56 F N 2.775 122.701 119.950 -0.040 0.000 2.421 56 F HA 0.434 4.961 4.527 -0.000 0.000 0.337 56 F C -1.706 174.015 175.800 -0.131 0.000 1.105 56 F CA -2.745 55.175 58.000 -0.133 0.000 1.049 56 F CB 0.515 39.337 39.000 -0.296 0.000 1.139 56 F HN -0.181 nan 8.300 nan 0.000 0.479 57 P HA 0.279 nan 4.420 nan 0.000 0.281 57 P C -0.652 176.618 177.300 -0.050 0.000 1.249 57 P CA -0.480 62.637 63.100 0.028 0.000 0.810 57 P CB 1.171 32.916 31.700 0.074 0.000 1.008 58 L N 2.996 124.192 121.223 -0.044 0.000 2.514 58 L HA 0.138 4.478 4.340 0.000 0.000 0.280 58 L C -1.447 175.382 176.870 -0.069 0.000 1.223 58 L CA -1.278 53.516 54.840 -0.076 0.000 0.864 58 L CB -0.437 41.607 42.059 -0.024 0.000 1.118 58 L HN 0.348 nan 8.230 nan 0.000 0.494 59 P HA 0.106 nan 4.420 nan 0.000 0.276 59 P C -1.132 176.143 177.300 -0.041 0.000 1.244 59 P CA -0.843 62.213 63.100 -0.073 0.000 0.801 59 P CB 0.694 32.326 31.700 -0.113 0.000 1.006 60 K N 3.320 123.708 120.400 -0.021 0.000 2.504 60 K HA 0.036 4.356 4.320 0.000 0.000 0.278 60 K C -1.971 174.605 176.600 -0.040 0.000 1.025 60 K CA -0.657 55.618 56.287 -0.020 0.000 1.093 60 K CB -1.029 31.466 32.500 -0.008 0.000 0.873 60 K HN 0.312 nan 8.250 nan 0.000 0.483 61 P HA 0.006 nan 4.420 nan 0.000 0.270 61 P C -1.106 176.143 177.300 -0.086 0.000 1.223 61 P CA 0.030 63.098 63.100 -0.054 0.000 0.785 61 P CB 0.515 32.193 31.700 -0.037 0.000 0.923 62 K N -0.650 119.669 120.400 -0.135 0.000 2.444 62 K HA 0.683 5.003 4.320 0.000 0.000 0.252 62 K C -1.335 175.102 176.600 -0.271 0.000 0.993 62 K CA -0.781 55.375 56.287 -0.219 0.000 0.847 62 K CB 1.517 33.830 32.500 -0.311 0.000 1.340 62 K HN 0.227 nan 8.250 nan 0.000 0.446 63 T N 1.892 116.259 114.554 -0.311 0.000 2.890 63 T HA 0.426 4.776 4.350 0.000 0.000 0.295 63 T C -1.349 173.202 174.700 -0.248 0.000 0.993 63 T CA -0.500 61.471 62.100 -0.214 0.000 0.979 63 T CB 0.074 68.889 68.868 -0.089 0.000 0.967 63 T HN 0.343 nan 8.240 nan 0.000 0.441 64 F N 2.653 122.598 119.950 -0.007 0.000 2.404 64 F HA 0.482 5.009 4.527 0.000 0.000 0.345 64 F C 0.742 176.534 175.800 -0.013 0.000 1.110 64 F CA -1.280 56.714 58.000 -0.011 0.000 1.130 64 F CB 0.516 39.510 39.000 -0.011 0.000 1.129 64 F HN 0.422 nan 8.300 nan 0.000 0.500 65 I N 5.303 125.970 120.570 0.163 0.000 2.329 65 I HA 0.079 4.249 4.170 0.000 0.000 0.295 65 I C -0.075 176.079 176.117 0.060 0.000 1.109 65 I CA -0.010 61.339 61.300 0.082 0.000 1.297 65 I CB -0.114 37.909 38.000 0.037 0.000 1.433 65 I HN 0.335 nan 8.210 nan 0.000 0.509 66 L N 8.519 129.770 121.223 0.045 0.000 2.483 66 L HA 0.206 4.546 4.340 0.000 0.000 0.276 66 L C -1.776 175.059 176.870 -0.058 0.000 1.213 66 L CA -1.328 53.509 54.840 -0.004 0.000 0.843 66 L CB -0.196 41.869 42.059 0.009 0.000 1.107 66 L HN 0.389 nan 8.230 nan 0.000 0.487 67 P HA 0.209 nan 4.420 nan 0.000 0.284 67 P C -0.732 176.398 177.300 -0.284 0.000 1.287 67 P CA -0.353 62.561 63.100 -0.309 0.000 0.824 67 P CB 0.674 32.045 31.700 -0.548 0.000 1.180 68 H N -0.969 118.096 119.070 -0.008 0.000 2.791 68 H HA -0.166 4.390 4.556 0.000 0.000 0.302 68 H C 1.145 176.472 175.328 -0.002 0.000 1.198 68 H CA 1.083 57.125 56.048 -0.010 0.000 1.145 68 H CB -2.497 27.256 29.762 -0.015 0.000 1.385 68 H HN 0.956 nan 8.280 nan 0.000 0.409 69 G N 0.412 109.248 108.800 0.060 0.000 2.321 69 G HA2 -0.416 3.544 3.960 0.000 0.000 0.287 69 G HA3 -0.416 3.544 3.960 0.000 0.000 0.287 69 G C 1.211 176.139 174.900 0.046 0.000 1.018 69 G CA 0.675 45.801 45.100 0.045 0.000 0.855 69 G HN 0.617 nan 8.290 nan 0.000 0.507 70 R N -0.170 120.358 120.500 0.046 0.000 2.313 70 R HA 0.346 4.686 4.340 0.000 0.000 0.199 70 R C 1.757 178.077 176.300 0.033 0.000 0.958 70 R CA 0.899 57.025 56.100 0.044 0.000 1.047 70 R CB 0.055 30.386 30.300 0.051 0.000 0.955 70 R HN 1.346 nan 8.270 nan 0.000 0.481 71 G N 0.560 109.377 108.800 0.029 0.000 2.408 71 G HA2 -0.250 3.710 3.960 0.000 0.000 0.204 71 G HA3 -0.250 3.710 3.960 0.000 0.000 0.204 71 G C -0.339 174.582 174.900 0.036 0.000 1.186 71 G CA -0.307 44.811 45.100 0.030 0.000 1.139 71 G HN 0.276 nan 8.290 nan 0.000 0.563 72 T N -2.283 112.298 114.554 0.045 0.000 2.838 72 T HA 0.786 5.136 4.350 0.000 0.000 0.292 72 T C -1.161 173.591 174.700 0.085 0.000 1.113 72 T CA -0.051 62.088 62.100 0.066 0.000 1.008 72 T CB 2.220 71.118 68.868 0.050 0.000 1.259 72 T HN 1.936 nan 8.240 nan 0.000 0.520 73 L N 0.428 121.733 121.223 0.138 0.000 2.436 73 L HA 0.753 5.093 4.340 0.000 0.000 0.268 73 L C -1.044 175.915 176.870 0.148 0.000 0.974 73 L CA -0.058 54.875 54.840 0.154 0.000 0.826 73 L CB 2.474 44.650 42.059 0.194 0.000 1.291 73 L HN 0.988 nan 8.230 nan 0.000 0.406 74 T N 4.382 118.988 114.554 0.087 0.000 2.812 74 T HA 0.759 5.109 4.350 0.000 0.000 0.282 74 T C -1.101 173.625 174.700 0.044 0.000 0.990 74 T CA -0.437 61.684 62.100 0.034 0.000 0.960 74 T CB 1.386 70.260 68.868 0.009 0.000 0.948 74 T HN 0.587 nan 8.240 nan 0.000 0.438 75 V N 1.743 121.670 119.914 0.022 0.000 2.851 75 V HA 0.736 4.856 4.120 0.000 0.000 0.307 75 V C -2.884 173.206 176.094 -0.007 0.000 1.129 75 V CA -2.852 59.471 62.300 0.038 0.000 0.932 75 V CB 1.956 33.840 31.823 0.103 0.000 1.024 75 V HN 0.559 nan 8.190 nan 0.000 0.426 76 P HA 0.568 nan 4.420 nan 0.000 0.272 76 P C 0.076 177.387 177.300 0.020 0.000 1.240 76 P CA 0.541 63.653 63.100 0.019 0.000 0.791 76 P CB 1.463 33.174 31.700 0.017 0.000 0.978 77 G N -0.144 108.673 108.800 0.029 0.000 2.663 77 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 77 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 77 G C -3.139 171.775 174.900 0.024 0.000 1.372 77 G CA -1.082 44.032 45.100 0.023 0.000 0.781 77 G HN 0.245 nan 8.290 nan 0.000 0.491 78 P HA 0.232 nan 4.420 nan 0.000 0.264 78 P C -0.601 176.706 177.300 0.012 0.000 1.229 78 P CA 0.211 63.319 63.100 0.014 0.000 0.780 78 P CB 0.610 32.316 31.700 0.011 0.000 0.808 79 E N 2.113 122.319 120.200 0.009 0.000 2.227 79 E HA 0.430 4.780 4.350 0.000 0.000 0.282 79 E C -0.393 176.201 176.600 -0.010 0.000 1.015 79 E CA -0.039 56.362 56.400 0.001 0.000 0.823 79 E CB 1.209 30.908 29.700 -0.001 0.000 1.081 79 E HN 0.334 nan 8.360 nan 0.000 0.396 80 S N 2.188 117.879 115.700 -0.015 0.000 2.547 80 S HA 0.173 4.643 4.470 0.000 0.000 0.270 80 S C 0.522 175.102 174.600 -0.034 0.000 1.150 80 S CA -0.791 57.394 58.200 -0.025 0.000 0.850 80 S CB 1.753 64.943 63.200 -0.016 0.000 1.118 80 S HN 0.357 nan 8.310 nan 0.000 0.461 81 E N 1.057 121.224 120.200 -0.055 0.000 2.152 81 E HA -0.048 4.302 4.350 0.000 0.000 0.192 81 E C -0.463 176.093 176.600 -0.074 0.000 0.983 81 E CA 0.827 57.177 56.400 -0.083 0.000 0.818 81 E CB -0.206 29.422 29.700 -0.120 0.000 0.758 81 E HN 0.702 nan 8.360 nan 0.000 0.467 82 D N 0.088 120.461 120.400 -0.045 0.000 2.800 82 D HA -0.199 4.441 4.640 0.000 0.000 0.232 82 D C -0.289 176.001 176.300 -0.016 0.000 1.137 82 D CA 1.129 55.121 54.000 -0.013 0.000 0.718 82 D CB -1.500 39.311 40.800 0.017 0.000 1.084 82 D HN 0.396 nan 8.370 nan 0.000 0.432 83 R N -2.139 118.322 120.500 -0.065 0.000 2.644 83 R HA 0.545 4.885 4.340 0.000 0.000 0.257 83 R C -3.200 173.040 176.300 -0.100 0.000 1.082 83 R CA -1.474 54.574 56.100 -0.086 0.000 0.927 83 R CB 0.588 30.741 30.300 -0.246 0.000 1.258 83 R HN -0.241 nan 8.270 nan 0.000 0.459 84 P HA 0.168 nan 4.420 nan 0.000 0.268 84 P C -0.663 176.578 177.300 -0.099 0.000 1.204 84 P CA -0.105 62.960 63.100 -0.058 0.000 0.768 84 P CB 0.684 32.372 31.700 -0.020 0.000 0.842 85 I N 2.077 122.588 120.570 -0.099 0.000 2.359 85 I HA 0.247 4.417 4.170 0.000 0.000 0.284 85 I C 0.822 176.892 176.117 -0.078 0.000 1.018 85 I CA -0.610 60.621 61.300 -0.116 0.000 1.173 85 I CB 1.268 39.188 38.000 -0.135 0.000 1.326 85 I HN 0.338 nan 8.210 nan 0.000 0.462 86 A N 8.346 131.128 122.820 -0.064 0.000 3.046 86 A HA 0.433 4.753 4.320 0.000 0.000 0.259 86 A C 0.001 177.564 177.584 -0.035 0.000 1.843 86 A CA 0.338 52.350 52.037 -0.041 0.000 1.451 86 A CB -0.726 18.255 19.000 -0.031 0.000 1.025 86 A HN 0.643 nan 8.150 nan 0.000 0.625 87 L N -0.198 121.006 121.223 -0.032 0.000 2.350 87 L HA 0.845 5.185 4.340 0.000 0.000 0.260 87 L C 0.010 176.888 176.870 0.015 0.000 1.015 87 L CA -0.759 54.079 54.840 -0.002 0.000 0.821 87 L CB 2.328 44.383 42.059 -0.007 0.000 1.370 87 L HN 0.378 nan 8.230 nan 0.000 0.416 88 A N 1.375 124.230 122.820 0.059 0.000 2.515 88 A HA 0.660 4.980 4.320 0.000 0.000 0.298 88 A C -0.839 176.829 177.584 0.141 0.000 1.059 88 A CA -0.702 51.379 52.037 0.073 0.000 0.698 88 A CB 1.656 20.677 19.000 0.035 0.000 1.289 88 A HN 0.730 nan 8.150 nan 0.000 0.404 89 R N 0.253 120.854 120.500 0.169 0.000 2.756 89 R HA 0.202 4.543 4.340 0.000 0.000 0.264 89 R C 0.872 177.181 176.300 0.015 0.000 1.026 89 R CA 1.091 57.273 56.100 0.136 0.000 1.121 89 R CB 0.274 30.635 30.300 0.102 0.000 0.999 89 R HN 0.856 nan 8.270 nan 0.000 0.449 90 T N -2.292 112.228 114.554 -0.056 0.000 3.040 90 T HA 0.440 4.790 4.350 0.000 0.000 0.266 90 T C 0.150 174.748 174.700 -0.169 0.000 1.005 90 T CA -0.099 61.952 62.100 -0.082 0.000 0.906 90 T CB 0.714 69.545 68.868 -0.062 0.000 1.082 90 T HN 0.592 nan 8.240 nan 0.000 0.531 91 A N 0.849 123.550 122.820 -0.198 0.000 2.593 91 A HA 0.714 5.034 4.320 0.000 0.000 0.290 91 A C 0.507 177.977 177.584 -0.190 0.000 1.126 91 A CA -0.251 51.582 52.037 -0.341 0.000 0.695 91 A CB 1.175 19.701 19.000 -0.790 0.000 1.290 91 A HN 0.679 nan 8.150 nan 0.000 0.414 92 V N -1.142 118.659 119.914 -0.188 0.000 3.647 92 V HA 0.403 4.523 4.120 0.000 0.000 0.279 92 V C 0.348 176.419 176.094 -0.038 0.000 1.314 92 V CA 1.073 63.321 62.300 -0.088 0.000 1.125 92 V CB -1.153 30.623 31.823 -0.077 0.000 0.907 92 V HN 1.226 nan 8.190 nan 0.000 0.434 93 S N -1.307 114.381 115.700 -0.019 0.000 2.697 93 S HA 0.558 5.028 4.470 0.000 0.000 0.289 93 S C -0.534 174.164 174.600 0.164 0.000 1.149 93 S CA -0.783 57.461 58.200 0.073 0.000 0.850 93 S CB 1.410 64.662 63.200 0.087 0.000 1.151 93 S HN 0.284 nan 8.310 nan 0.000 0.491 94 E N 0.180 120.464 120.200 0.139 0.000 2.534 94 E HA 0.290 4.640 4.350 0.000 0.000 0.264 94 E C 1.160 177.855 176.600 0.159 0.000 0.981 94 E CA 1.731 58.210 56.400 0.131 0.000 0.948 94 E CB 0.241 29.985 29.700 0.074 0.000 0.934 94 E HN 1.296 nan 8.360 nan 0.000 0.459 95 G N 2.241 111.099 108.800 0.097 0.000 2.157 95 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 95 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 95 G C -0.135 174.623 174.900 -0.236 0.000 0.982 95 G CA -0.190 44.873 45.100 -0.061 0.000 0.650 95 G HN 0.339 nan 8.290 nan 0.000 0.527 96 F N 1.662 121.531 119.950 -0.135 0.000 2.457 96 F HA 0.651 5.178 4.527 0.000 0.000 0.330 96 F C -1.180 174.403 175.800 -0.361 0.000 1.069 96 F CA -2.138 55.748 58.000 -0.190 0.000 1.009 96 F CB 0.957 39.860 39.000 -0.162 0.000 1.276 96 F HN -0.120 nan 8.300 nan 0.000 0.492 97 P HA 0.115 nan 4.420 nan 0.000 0.272 97 P C -1.464 175.665 177.300 -0.286 0.000 1.230 97 P CA -0.113 62.908 63.100 -0.131 0.000 0.788 97 P CB 0.446 32.146 31.700 -0.001 0.000 0.949 98 H N -0.521 118.583 119.070 0.056 0.000 2.595 98 H HA 0.520 5.076 4.556 0.000 0.000 0.313 98 H C 0.111 175.458 175.328 0.031 0.000 1.023 98 H CA -0.604 55.466 56.048 0.037 0.000 1.218 98 H CB 0.937 30.711 29.762 0.020 0.000 1.403 98 H HN 0.478 nan 8.280 nan 0.000 0.477 99 A N 5.168 128.046 122.820 0.098 0.000 2.477 99 A HA 0.246 4.566 4.320 0.000 0.000 0.246 99 A C -2.197 175.418 177.584 0.053 0.000 1.078 99 A CA -1.275 50.801 52.037 0.064 0.000 0.770 99 A CB -0.163 18.859 19.000 0.035 0.000 1.011 99 A HN 0.459 nan 8.150 nan 0.000 0.494 100 P HA 0.087 nan 4.420 nan 0.000 0.271 100 P C 1.018 178.307 177.300 -0.019 0.000 1.220 100 P CA 0.190 63.284 63.100 -0.011 0.000 0.768 100 P CB 0.746 32.407 31.700 -0.065 0.000 0.848 101 T N 0.488 115.031 114.554 -0.019 0.000 2.951 101 T HA 0.050 4.400 4.350 0.000 0.000 0.268 101 T C 1.162 175.847 174.700 -0.025 0.000 1.073 101 T CA 1.279 63.368 62.100 -0.017 0.000 1.134 101 T CB -0.426 68.434 68.868 -0.013 0.000 0.884 101 T HN 0.459 nan 8.240 nan 0.000 0.479 102 G N 0.420 109.197 108.800 -0.039 0.000 3.377 102 G HA2 0.425 4.385 3.960 0.000 0.000 0.182 102 G HA3 0.425 4.385 3.960 0.000 0.000 0.182 102 G C -1.470 173.386 174.900 -0.073 0.000 1.166 102 G CA -0.189 44.886 45.100 -0.042 0.000 0.771 102 G HN 0.285 nan 8.290 nan 0.000 0.701 103 D N 1.092 121.446 120.400 -0.076 0.000 2.317 103 D HA 0.357 4.997 4.640 0.000 0.000 0.234 103 D C -1.326 174.865 176.300 -0.182 0.000 1.112 103 D CA -2.103 51.824 54.000 -0.121 0.000 0.840 103 D CB 2.169 42.928 40.800 -0.068 0.000 1.078 103 D HN -0.059 nan 8.370 nan 0.000 0.486 104 P HA -0.110 nan 4.420 nan 0.000 0.219 104 P C 1.790 178.907 177.300 -0.305 0.000 1.150 104 P CA 0.655 63.489 63.100 -0.443 0.000 0.814 104 P CB 0.298 31.429 31.700 -0.949 0.000 0.787 105 M N 0.263 119.673 119.600 -0.318 0.000 2.065 105 M HA -0.162 4.318 4.480 0.000 0.000 0.259 105 M C 2.240 178.573 176.300 0.055 0.000 1.071 105 M CA 1.918 57.124 55.300 -0.155 0.000 1.109 105 M CB -1.525 30.949 32.600 -0.211 0.000 1.313 105 M HN -0.053 nan 8.290 nan 0.000 0.408 106 K N 0.069 120.508 120.400 0.065 0.000 2.103 106 K HA -0.175 4.145 4.320 0.000 0.000 0.207 106 K C 1.368 178.043 176.600 0.125 0.000 1.048 106 K CA 1.454 57.812 56.287 0.119 0.000 0.930 106 K CB 0.044 32.581 32.500 0.061 0.000 0.716 106 K HN 0.250 nan 8.250 nan 0.000 0.444 107 D N -1.158 119.283 120.400 0.068 0.000 2.333 107 D HA 0.055 4.695 4.640 0.000 0.000 0.208 107 D C 0.363 176.737 176.300 0.123 0.000 0.984 107 D CA 0.931 54.977 54.000 0.077 0.000 0.873 107 D CB 0.549 41.348 40.800 -0.002 0.000 0.935 107 D HN 0.368 nan 8.370 nan 0.000 0.521 108 G N 1.101 109.995 108.800 0.157 0.000 2.368 108 G HA2 -0.137 3.823 3.960 0.000 0.000 0.290 108 G HA3 -0.137 3.823 3.960 0.000 0.000 0.290 108 G C 0.209 175.094 174.900 -0.026 0.000 1.098 108 G CA 0.456 45.674 45.100 0.197 0.000 1.073 108 G HN 0.397 nan 8.290 nan 0.000 0.511 109 V N -2.511 117.404 119.914 0.001 0.000 3.130 109 V HA 1.029 5.149 4.120 0.000 0.000 0.310 109 V C 1.325 177.477 176.094 0.096 0.000 1.158 109 V CA 0.160 62.454 62.300 -0.010 0.000 1.029 109 V CB 1.379 33.184 31.823 -0.031 0.000 1.057 109 V HN 2.405 nan 8.190 nan 0.000 0.436 110 G N 1.864 110.722 108.800 0.096 0.000 2.539 110 G HA2 -0.150 3.810 3.960 0.000 0.000 0.256 110 G HA3 -0.150 3.810 3.960 0.000 0.000 0.256 110 G C -1.502 173.464 174.900 0.110 0.000 1.233 110 G CA 0.166 45.361 45.100 0.159 0.000 0.936 110 G HN 0.997 nan 8.290 nan 0.000 0.571 111 P HA 0.244 nan 4.420 nan 0.000 0.239 111 P C 0.912 178.256 177.300 0.075 0.000 1.184 111 P CA 1.751 64.859 63.100 0.013 0.000 0.760 111 P CB -0.142 31.492 31.700 -0.109 0.000 0.884 112 A N -0.979 121.945 122.820 0.173 0.000 2.423 112 A HA 0.259 4.579 4.320 0.000 0.000 0.246 112 A C 0.967 178.651 177.584 0.166 0.000 1.278 112 A CA -0.077 52.052 52.037 0.152 0.000 0.903 112 A CB -0.430 18.658 19.000 0.147 0.000 0.997 112 A HN 0.066 nan 8.150 nan 0.000 0.510 113 S N 1.611 117.372 115.700 0.101 0.000 2.568 113 S HA 0.300 4.771 4.470 0.000 0.000 0.282 113 S C -0.182 174.506 174.600 0.148 0.000 1.338 113 S CA 0.086 58.304 58.200 0.030 0.000 1.045 113 S CB 0.093 63.273 63.200 -0.032 0.000 0.873 113 S HN 0.635 nan 8.310 nan 0.000 0.516 114 W N 0.594 121.909 121.300 0.025 0.000 2.950 114 W HA 0.699 5.360 4.660 0.000 0.000 0.340 114 W C -1.499 175.027 176.519 0.012 0.000 1.139 114 W CA -1.118 56.239 57.345 0.021 0.000 1.188 114 W CB -0.030 29.445 29.460 0.025 0.000 1.426 114 W HN 0.217 nan 8.180 nan 0.000 0.531 115 V N 2.295 122.369 119.914 0.267 0.000 2.743 115 V HA 0.483 4.603 4.120 0.000 0.000 0.301 115 V C 0.642 176.977 176.094 0.402 0.000 1.057 115 V CA -0.679 61.713 62.300 0.152 0.000 1.006 115 V CB 1.287 33.165 31.823 0.092 0.000 1.024 115 V HN 0.696 nan 8.190 nan 0.000 0.473 116 A N 4.649 127.632 122.820 0.273 0.000 2.990 116 A HA 0.358 4.678 4.320 0.000 0.000 0.282 116 A C 0.633 178.335 177.584 0.197 0.000 1.688 116 A CA -0.257 52.002 52.037 0.370 0.000 1.391 116 A CB -0.648 18.515 19.000 0.273 0.000 1.112 116 A HN 0.824 nan 8.150 nan 0.000 0.588 117 R N 0.383 120.988 120.500 0.175 0.000 2.580 117 R HA 0.321 4.661 4.340 0.000 0.000 0.267 117 R C 0.614 176.960 176.300 0.077 0.000 1.125 117 R CA -0.794 55.366 56.100 0.100 0.000 1.188 117 R CB 0.623 30.973 30.300 0.083 0.000 1.155 117 R HN 0.688 nan 8.270 nan 0.000 0.586 118 R N 0.944 121.476 120.500 0.053 0.000 2.638 118 R HA -0.138 4.203 4.340 0.000 0.000 0.268 118 R C -0.180 176.136 176.300 0.027 0.000 1.006 118 R CA 0.446 56.570 56.100 0.040 0.000 1.088 118 R CB 0.263 30.584 30.300 0.035 0.000 0.950 118 R HN 0.512 nan 8.270 nan 0.000 0.419 119 D N 4.172 124.583 120.400 0.018 0.000 2.690 119 D HA 0.183 4.823 4.640 0.000 0.000 0.236 119 D C -0.613 175.688 176.300 0.002 0.000 1.218 119 D CA 0.035 54.034 54.000 -0.002 0.000 0.829 119 D CB -0.091 40.704 40.800 -0.009 0.000 1.009 119 D HN 0.309 nan 8.370 nan 0.000 0.482 120 L N 0.428 121.659 121.223 0.012 0.000 2.303 120 L HA 0.628 4.968 4.340 0.000 0.000 0.266 120 L C -2.210 174.674 176.870 0.023 0.000 1.011 120 L CA -2.139 52.712 54.840 0.018 0.000 0.818 120 L CB 2.374 44.449 42.059 0.026 0.000 1.326 120 L HN -0.098 nan 8.230 nan 0.000 0.435 121 P HA 0.167 nan 4.420 nan 0.000 0.285 121 P C -1.287 176.043 177.300 0.050 0.000 1.269 121 P CA -0.627 62.498 63.100 0.042 0.000 0.844 121 P CB 1.078 32.809 31.700 0.052 0.000 1.094 122 E N 1.041 121.276 120.200 0.059 0.000 2.392 122 E HA 0.195 4.545 4.350 0.000 0.000 0.264 122 E C -0.702 175.938 176.600 0.066 0.000 1.024 122 E CA -0.291 56.147 56.400 0.063 0.000 0.903 122 E CB 0.205 29.942 29.700 0.062 0.000 0.963 122 E HN 0.332 nan 8.360 nan 0.000 0.432 123 L N 3.632 124.901 121.223 0.077 0.000 2.331 123 L HA 0.298 4.638 4.340 0.000 0.000 0.275 123 L C 0.166 177.089 176.870 0.089 0.000 1.022 123 L CA -1.204 53.673 54.840 0.061 0.000 0.812 123 L CB 1.371 43.439 42.059 0.014 0.000 1.257 123 L HN 0.699 nan 8.230 nan 0.000 0.435 124 D N 0.966 121.411 120.400 0.076 0.000 2.380 124 D HA 0.065 4.705 4.640 0.000 0.000 0.254 124 D C 1.264 177.627 176.300 0.105 0.000 1.288 124 D CA -0.175 53.883 54.000 0.097 0.000 1.008 124 D CB 0.482 41.359 40.800 0.128 0.000 1.099 124 D HN 0.579 nan 8.370 nan 0.000 0.537 125 G N -2.198 106.636 108.800 0.056 0.000 2.598 125 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 125 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 125 G C 0.928 175.730 174.900 -0.163 0.000 1.131 125 G CA 0.462 45.547 45.100 -0.026 0.000 0.785 125 G HN 0.593 nan 8.290 nan 0.000 0.539 126 H N -1.137 117.941 119.070 0.013 0.000 2.575 126 H HA 0.328 4.885 4.556 0.000 0.000 0.267 126 H C 2.034 177.123 175.328 -0.398 0.000 0.966 126 H CA 0.491 56.471 56.048 -0.112 0.000 1.165 126 H CB 0.718 30.460 29.762 -0.032 0.000 1.433 126 H HN 0.359 nan 8.280 nan 0.000 0.544 127 G N 0.143 108.681 108.800 -0.437 0.000 2.176 127 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 127 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 127 G C -0.177 174.484 174.900 -0.398 0.000 0.986 127 G CA -0.285 44.388 45.100 -0.712 0.000 0.643 127 G HN 0.383 nan 8.290 nan 0.000 0.522 128 H N 0.684 119.704 119.070 -0.082 0.000 2.505 128 H HA 0.351 4.907 4.556 0.000 0.000 0.355 128 H C 0.782 176.091 175.328 -0.031 0.000 1.179 128 H CA -0.540 55.483 56.048 -0.041 0.000 1.343 128 H CB 0.460 30.218 29.762 -0.007 0.000 1.501 128 H HN 0.169 nan 8.280 nan 0.000 0.569 129 N N 1.315 120.084 118.700 0.116 0.000 2.356 129 N HA -0.093 4.647 4.740 0.000 0.000 0.252 129 N C 1.323 176.871 175.510 0.063 0.000 1.241 129 N CA 0.239 53.328 53.050 0.066 0.000 0.861 129 N CB 0.986 39.500 38.487 0.045 0.000 1.075 129 N HN 0.602 nan 8.380 nan 0.000 0.461 130 K N 1.915 122.353 120.400 0.063 0.000 2.062 130 K HA 0.115 4.435 4.320 0.000 0.000 0.205 130 K C 0.108 176.731 176.600 0.039 0.000 1.051 130 K CA 0.892 57.213 56.287 0.057 0.000 0.941 130 K CB 0.220 32.761 32.500 0.068 0.000 0.719 130 K HN 0.532 nan 8.250 nan 0.000 0.440 131 I N 1.230 121.845 120.570 0.075 0.000 2.441 131 I HA 0.305 4.475 4.170 0.000 0.000 0.295 131 I C -0.822 175.352 176.117 0.094 0.000 0.994 131 I CA -0.847 60.525 61.300 0.120 0.000 1.144 131 I CB 2.000 40.149 38.000 0.248 0.000 1.314 131 I HN -0.029 nan 8.210 nan 0.000 0.445 132 K N 6.587 126.971 120.400 -0.027 0.000 2.542 132 K HA 0.487 4.807 4.320 0.000 0.000 0.259 132 K C -2.811 173.460 176.600 -0.549 0.000 0.932 132 K CA -1.602 54.511 56.287 -0.290 0.000 0.820 132 K CB 2.799 35.136 32.500 -0.273 0.000 1.345 132 K HN 0.132 nan 8.250 nan 0.000 0.432 133 P HA 0.068 nan 4.420 nan 0.000 0.272 133 P C 0.251 177.238 177.300 -0.522 0.000 1.223 133 P CA -0.189 62.201 63.100 -1.184 0.000 0.784 133 P CB 0.622 31.482 31.700 -1.400 0.000 0.923 134 M N 2.231 121.645 119.600 -0.310 0.000 2.117 134 M HA -0.197 4.283 4.480 0.000 0.000 0.262 134 M C 2.062 178.299 176.300 -0.106 0.000 1.065 134 M CA 1.875 57.088 55.300 -0.145 0.000 1.114 134 M CB -0.404 32.178 32.600 -0.029 0.000 1.361 134 M HN 0.328 nan 8.290 nan 0.000 0.408 135 K N 0.191 120.515 120.400 -0.127 0.000 2.107 135 K HA -0.218 4.103 4.320 0.000 0.000 0.211 135 K C 1.333 177.871 176.600 -0.104 0.000 1.049 135 K CA 2.009 58.239 56.287 -0.094 0.000 0.927 135 K CB -0.663 31.779 32.500 -0.096 0.000 0.714 135 K HN 0.391 nan 8.250 nan 0.000 0.452 136 A N 0.588 123.306 122.820 -0.171 0.000 2.307 136 A HA 0.416 4.736 4.320 0.000 0.000 0.218 136 A C 0.710 178.216 177.584 -0.130 0.000 1.228 136 A CA 0.192 52.137 52.037 -0.154 0.000 0.857 136 A CB 0.061 18.938 19.000 -0.206 0.000 0.897 136 A HN 0.456 nan 8.150 nan 0.000 0.495 137 A N 0.649 123.407 122.820 -0.103 0.000 2.273 137 A HA 0.646 4.966 4.320 0.000 0.000 0.320 137 A C 0.581 178.251 177.584 0.144 0.000 1.358 137 A CA 0.057 52.065 52.037 -0.048 0.000 0.910 137 A CB -0.249 18.615 19.000 -0.226 0.000 1.159 137 A HN 1.166 nan 8.150 nan 0.000 0.526 138 A N 2.160 125.048 122.820 0.113 0.000 2.532 138 A HA 0.428 4.748 4.320 0.000 0.000 0.269 138 A C 1.642 179.327 177.584 0.168 0.000 1.079 138 A CA 1.061 53.161 52.037 0.105 0.000 0.800 138 A CB -1.014 18.011 19.000 0.042 0.000 1.000 138 A HN 2.628 nan 8.150 nan 0.000 0.522 139 G N 1.769 110.643 108.800 0.124 0.000 2.213 139 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 139 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 139 G C 0.050 174.994 174.900 0.073 0.000 0.991 139 G CA 0.085 45.219 45.100 0.056 0.000 0.629 139 G HN 0.658 nan 8.290 nan 0.000 0.517 140 F N 3.714 123.702 119.950 0.065 0.000 2.456 140 F HA 0.600 5.127 4.527 0.000 0.000 0.358 140 F C 1.214 177.055 175.800 0.068 0.000 1.095 140 F CA 0.552 58.557 58.000 0.008 0.000 1.216 140 F CB 0.655 39.630 39.000 -0.042 0.000 1.125 140 F HN 0.427 nan 8.300 nan 0.000 0.549 141 H N 0.117 119.263 119.070 0.127 0.000 3.046 141 H HA 0.369 4.925 4.556 0.000 0.000 0.361 141 H C -1.286 174.089 175.328 0.079 0.000 1.235 141 H CA -1.232 54.863 56.048 0.078 0.000 1.146 141 H CB 0.377 30.154 29.762 0.024 0.000 1.859 141 H HN 0.255 nan 8.280 nan 0.000 0.548 142 V N 2.723 122.692 119.914 0.092 0.000 2.509 142 V HA -0.077 4.043 4.120 0.000 0.000 0.297 142 V C 1.427 177.577 176.094 0.092 0.000 1.014 142 V CA 1.200 63.536 62.300 0.059 0.000 1.127 142 V CB 0.580 32.456 31.823 0.088 0.000 0.925 142 V HN 0.903 nan 8.190 nan 0.000 0.480 143 S N 2.950 118.654 115.700 0.007 0.000 2.556 143 S HA 0.639 5.109 4.470 0.000 0.000 0.216 143 S C 0.398 175.029 174.600 0.053 0.000 0.970 143 S CA 0.254 58.487 58.200 0.055 0.000 0.912 143 S CB 0.421 63.610 63.200 -0.019 0.000 0.790 143 S HN 1.374 nan 8.310 nan 0.000 0.504 144 A N -0.368 122.477 122.820 0.042 0.000 2.569 144 A HA 0.688 5.008 4.320 0.000 0.000 0.292 144 A C 0.192 177.796 177.584 0.033 0.000 1.032 144 A CA -0.180 51.878 52.037 0.035 0.000 0.669 144 A CB 0.098 19.113 19.000 0.026 0.000 1.290 144 A HN 1.780 nan 8.150 nan 0.000 0.422 145 G N 0.119 108.937 108.800 0.030 0.000 2.814 145 G HA2 0.315 4.275 3.960 0.000 0.000 0.677 145 G HA3 0.315 4.275 3.960 0.000 0.000 0.677 145 G C -0.290 174.630 174.900 0.033 0.000 1.429 145 G CA 0.118 45.236 45.100 0.029 0.000 0.868 145 G HN 1.982 nan 8.290 nan 0.000 0.553 146 K N 0.522 120.942 120.400 0.032 0.000 2.436 146 K HA 0.200 4.520 4.320 0.000 0.000 0.282 146 K C 0.689 177.314 176.600 0.041 0.000 1.044 146 K CA -0.065 56.243 56.287 0.035 0.000 1.028 146 K CB 0.264 32.783 32.500 0.033 0.000 0.919 146 K HN 0.673 nan 8.250 nan 0.000 0.474 147 N N 6.446 125.173 118.700 0.044 0.000 2.431 147 N HA 0.056 4.796 4.740 0.000 0.000 0.265 147 N C -1.874 173.666 175.510 0.051 0.000 1.184 147 N CA -1.805 51.276 53.050 0.051 0.000 0.943 147 N CB 0.925 39.444 38.487 0.054 0.000 1.080 147 N HN 0.445 nan 8.380 nan 0.000 0.477 148 P HA 0.048 nan 4.420 nan 0.000 0.227 148 P C 0.471 177.806 177.300 0.059 0.000 1.161 148 P CA 0.343 63.478 63.100 0.058 0.000 0.788 148 P CB 0.366 32.106 31.700 0.067 0.000 0.822 149 I N 0.693 121.300 120.570 0.063 0.000 2.845 149 I HA 0.031 4.201 4.170 0.000 0.000 0.290 149 I C 1.655 177.800 176.117 0.047 0.000 1.202 149 I CA 1.562 62.898 61.300 0.061 0.000 1.406 149 I CB -0.525 37.512 38.000 0.061 0.000 1.383 149 I HN 0.224 nan 8.210 nan 0.000 0.549 150 G N 5.151 113.976 108.800 0.042 0.000 2.352 150 G HA2 -0.196 3.764 3.960 0.000 0.000 0.204 150 G HA3 -0.196 3.764 3.960 0.000 0.000 0.204 150 G C 0.173 175.090 174.900 0.028 0.000 1.004 150 G CA -0.701 44.419 45.100 0.032 0.000 0.648 150 G HN 0.415 nan 8.290 nan 0.000 0.491 151 L N 3.707 124.950 121.223 0.034 0.000 2.416 151 L HA 0.361 4.701 4.340 0.000 0.000 0.272 151 L C -1.377 175.506 176.870 0.022 0.000 1.161 151 L CA -1.711 53.148 54.840 0.030 0.000 0.845 151 L CB 0.503 42.586 42.059 0.040 0.000 1.119 151 L HN 0.080 nan 8.230 nan 0.000 0.464 152 P HA 0.055 nan 4.420 nan 0.000 0.269 152 P C -0.797 176.501 177.300 -0.003 0.000 1.215 152 P CA -0.190 62.907 63.100 -0.005 0.000 0.780 152 P CB 1.006 32.702 31.700 -0.007 0.000 0.898 153 V N 3.720 123.610 119.914 -0.041 0.000 2.398 153 V HA 0.405 4.525 4.120 0.000 0.000 0.286 153 V C 0.700 176.730 176.094 -0.107 0.000 1.026 153 V CA -0.524 61.748 62.300 -0.048 0.000 0.868 153 V CB 1.162 32.958 31.823 -0.045 0.000 0.982 153 V HN 0.507 nan 8.190 nan 0.000 0.443 154 R N 2.478 122.962 120.500 -0.027 0.000 2.445 154 R HA 0.668 5.008 4.340 0.000 0.000 0.308 154 R C 0.243 176.514 176.300 -0.048 0.000 0.961 154 R CA -0.283 55.814 56.100 -0.004 0.000 0.862 154 R CB 1.756 32.152 30.300 0.160 0.000 1.144 154 R HN 0.903 nan 8.270 nan 0.000 0.447 155 G N 0.669 109.466 108.800 -0.006 0.000 2.535 155 G HA2 0.138 4.098 3.960 0.000 0.000 0.303 155 G HA3 0.138 4.098 3.960 0.000 0.000 0.303 155 G C 1.009 175.926 174.900 0.027 0.000 1.237 155 G CA -0.436 44.729 45.100 0.108 0.000 0.986 155 G HN 0.957 nan 8.290 nan 0.000 0.494 156 C N -0.797 118.529 119.300 0.044 0.000 2.437 156 C HA 0.011 4.471 4.460 0.000 0.000 0.283 156 C C 1.756 176.823 174.990 0.128 0.000 1.424 156 C CA 0.901 59.979 59.018 0.099 0.000 1.782 156 C CB -0.917 26.866 27.740 0.072 0.000 1.833 156 C HN 0.659 nan 8.230 nan 0.000 0.532 157 D N 0.828 121.294 120.400 0.110 0.000 2.349 157 D HA -0.010 4.630 4.640 0.000 0.000 0.224 157 D C 1.157 177.511 176.300 0.089 0.000 1.029 157 D CA 0.116 54.170 54.000 0.091 0.000 0.879 157 D CB -0.722 40.125 40.800 0.078 0.000 0.906 157 D HN 0.692 nan 8.370 nan 0.000 0.528 158 L N -1.032 120.265 121.223 0.124 0.000 4.089 158 L HA -0.179 4.161 4.340 0.000 0.000 0.408 158 L C -0.593 176.316 176.870 0.064 0.000 1.184 158 L CA 0.698 55.605 54.840 0.112 0.000 0.947 158 L CB -1.498 40.609 42.059 0.080 0.000 2.066 158 L HN 0.161 nan 8.230 nan 0.000 0.851 159 E N 0.601 120.827 120.200 0.045 0.000 2.227 159 E HA 0.505 4.855 4.350 0.000 0.000 0.268 159 E C 0.125 176.697 176.600 -0.046 0.000 0.907 159 E CA -0.935 55.467 56.400 0.003 0.000 0.786 159 E CB 2.236 31.937 29.700 0.001 0.000 1.191 159 E HN -0.027 nan 8.360 nan 0.000 0.411 160 I N 2.326 122.858 120.570 -0.063 0.000 2.421 160 I HA 0.022 4.192 4.170 0.000 0.000 0.291 160 I C 1.299 177.294 176.117 -0.203 0.000 1.089 160 I CA 0.226 61.460 61.300 -0.111 0.000 1.354 160 I CB 0.001 37.958 38.000 -0.072 0.000 1.413 160 I HN 0.586 nan 8.210 nan 0.000 0.513 161 A N 5.326 127.912 122.820 -0.390 0.000 1.970 161 A HA 0.444 4.764 4.320 0.000 0.000 0.216 161 A C 1.176 178.495 177.584 -0.442 0.000 1.170 161 A CA 1.186 52.830 52.037 -0.655 0.000 0.645 161 A CB -0.031 17.901 19.000 -1.779 0.000 0.816 161 A HN 0.822 nan 8.150 nan 0.000 0.447 162 G N -1.159 107.452 108.800 -0.315 0.000 2.393 162 G HA2 0.467 4.427 3.960 0.000 0.000 0.264 162 G HA3 0.467 4.427 3.960 0.000 0.000 0.264 162 G C -1.467 173.374 174.900 -0.098 0.000 1.221 162 G CA -0.130 44.870 45.100 -0.166 0.000 0.912 162 G HN 0.727 nan 8.290 nan 0.000 0.483 163 K N -0.992 119.381 120.400 -0.045 0.000 2.502 163 K HA 0.746 5.066 4.320 0.000 0.000 0.257 163 K C -1.040 175.571 176.600 0.019 0.000 0.938 163 K CA -0.891 55.389 56.287 -0.012 0.000 0.819 163 K CB 2.397 34.893 32.500 -0.007 0.000 1.333 163 K HN 0.447 nan 8.250 nan 0.000 0.434 164 V N 2.640 122.575 119.914 0.036 0.000 2.614 164 V HA 0.110 4.230 4.120 0.000 0.000 0.291 164 V C 0.834 176.966 176.094 0.064 0.000 1.049 164 V CA -0.087 62.250 62.300 0.062 0.000 1.038 164 V CB 1.071 32.937 31.823 0.073 0.000 0.980 164 V HN 0.782 nan 8.190 nan 0.000 0.481 165 V N -0.762 119.202 119.914 0.084 0.000 3.398 165 V HA 0.570 4.690 4.120 0.000 0.000 0.298 165 V C -0.100 176.054 176.094 0.099 0.000 1.496 165 V CA 0.236 62.584 62.300 0.079 0.000 1.044 165 V CB 0.480 32.344 31.823 0.068 0.000 0.880 165 V HN 0.850 nan 8.190 nan 0.000 0.443 166 D N -0.824 119.659 120.400 0.138 0.000 2.913 166 D HA 0.412 5.052 4.640 0.000 0.000 0.293 166 D C -1.785 174.648 176.300 0.221 0.000 1.238 166 D CA -0.332 53.752 54.000 0.141 0.000 0.738 166 D CB 1.486 42.350 40.800 0.107 0.000 1.254 166 D HN 0.145 nan 8.370 nan 0.000 0.429 167 I N 1.412 122.098 120.570 0.192 0.000 2.406 167 I HA 0.416 4.586 4.170 0.000 0.000 0.290 167 I C -0.719 175.565 176.117 0.278 0.000 0.999 167 I CA -0.656 60.792 61.300 0.246 0.000 1.124 167 I CB 1.387 39.473 38.000 0.142 0.000 1.289 167 I HN 0.212 nan 8.210 nan 0.000 0.441 168 W N 6.940 128.296 121.300 0.095 0.000 2.390 168 W HA 0.579 5.239 4.660 0.000 0.000 0.312 168 W C -0.120 176.444 176.519 0.075 0.000 1.123 168 W CA -0.630 56.767 57.345 0.086 0.000 1.202 168 W CB 1.279 30.826 29.460 0.144 0.000 1.251 168 W HN 0.179 nan 8.180 nan 0.000 0.511 169 V N 0.363 120.352 119.914 0.125 0.000 3.074 169 V HA 0.600 4.720 4.120 0.000 0.000 0.314 169 V C -1.006 175.050 176.094 -0.063 0.000 1.117 169 V CA -1.024 61.274 62.300 -0.004 0.000 1.014 169 V CB 2.262 33.989 31.823 -0.160 0.000 1.057 169 V HN 0.459 nan 8.190 nan 0.000 0.438 170 D N 1.099 121.453 120.400 -0.077 0.000 2.392 170 D HA 0.409 5.049 4.640 0.000 0.000 0.228 170 D C 0.725 176.951 176.300 -0.125 0.000 1.074 170 D CA -0.309 53.660 54.000 -0.052 0.000 0.838 170 D CB 1.654 42.462 40.800 0.013 0.000 1.067 170 D HN 0.510 nan 8.370 nan 0.000 0.511 171 I N 5.702 126.167 120.570 -0.174 0.000 2.090 171 I HA -0.132 4.038 4.170 0.000 0.000 0.236 171 I C -0.524 175.653 176.117 0.101 0.000 1.064 171 I CA 0.885 62.090 61.300 -0.157 0.000 1.324 171 I CB -1.091 36.822 38.000 -0.145 0.000 1.044 171 I HN 0.463 nan 8.210 nan 0.000 0.399 172 P HA -0.172 nan 4.420 nan 0.000 0.223 172 P C 0.582 177.946 177.300 0.107 0.000 1.144 172 P CA 1.665 64.835 63.100 0.117 0.000 0.783 172 P CB -0.027 31.728 31.700 0.093 0.000 0.771 173 E N -1.306 118.950 120.200 0.094 0.000 2.715 173 E HA 0.079 4.429 4.350 0.000 0.000 0.224 173 E C -0.269 176.388 176.600 0.095 0.000 0.962 173 E CA -0.263 56.184 56.400 0.079 0.000 1.145 173 E CB 0.229 29.959 29.700 0.050 0.000 1.083 173 E HN 0.143 nan 8.360 nan 0.000 0.506 174 Q N 0.548 120.440 119.800 0.153 0.000 2.447 174 Q HA -0.211 4.129 4.340 0.000 0.000 0.348 174 Q C -0.311 175.760 176.000 0.120 0.000 1.421 174 Q CA 0.954 56.894 55.803 0.227 0.000 0.978 174 Q CB -1.804 27.065 28.738 0.218 0.000 1.191 174 Q HN 0.437 nan 8.270 nan 0.000 0.371 175 M N -2.971 116.672 119.600 0.072 0.000 2.484 175 M HA 0.795 5.275 4.480 0.000 0.000 0.289 175 M C -0.657 175.661 176.300 0.029 0.000 1.206 175 M CA -0.798 54.528 55.300 0.043 0.000 0.892 175 M CB 1.899 34.513 32.600 0.024 0.000 1.712 175 M HN 0.066 nan 8.290 nan 0.000 0.462 176 A N 2.346 125.184 122.820 0.029 0.000 2.488 176 A HA 0.423 4.743 4.320 0.000 0.000 0.249 176 A C 0.457 178.035 177.584 -0.010 0.000 1.083 176 A CA -0.271 51.787 52.037 0.035 0.000 0.768 176 A CB 0.182 19.207 19.000 0.041 0.000 1.017 176 A HN 1.018 nan 8.150 nan 0.000 0.496 177 R N 0.851 121.353 120.500 0.003 0.000 2.167 177 R HA 0.256 4.596 4.340 0.000 0.000 0.195 177 R C -0.728 175.266 176.300 -0.509 0.000 1.027 177 R CA 0.669 56.652 56.100 -0.195 0.000 1.114 177 R CB 0.261 30.503 30.300 -0.095 0.000 1.075 177 R HN 0.697 nan 8.270 nan 0.000 0.538 178 F N 0.200 120.193 119.950 0.071 0.000 2.640 178 F HA 0.474 5.001 4.527 0.000 0.000 0.324 178 F C -0.248 175.598 175.800 0.076 0.000 1.077 178 F CA -1.044 56.966 58.000 0.016 0.000 0.965 178 F CB 1.036 39.960 39.000 -0.127 0.000 1.351 178 F HN -0.290 nan 8.300 nan 0.000 0.487 179 L N 1.344 122.730 121.223 0.271 0.000 2.282 179 L HA 0.415 4.755 4.340 0.000 0.000 0.288 179 L C -0.172 176.798 176.870 0.167 0.000 1.033 179 L CA -0.559 54.409 54.840 0.214 0.000 0.807 179 L CB 1.604 43.753 42.059 0.150 0.000 1.209 179 L HN 0.682 nan 8.230 nan 0.000 0.423 180 E N 3.131 123.456 120.200 0.209 0.000 2.259 180 E HA 0.456 4.806 4.350 0.000 0.000 0.281 180 E C -1.480 175.189 176.600 0.114 0.000 1.027 180 E CA -0.551 55.921 56.400 0.119 0.000 0.838 180 E CB 1.547 31.448 29.700 0.335 0.000 1.066 180 E HN 0.323 nan 8.360 nan 0.000 0.401 181 V N 4.133 124.089 119.914 0.069 0.000 2.680 181 V HA 0.283 4.403 4.120 0.000 0.000 0.309 181 V C -0.460 175.661 176.094 0.045 0.000 1.052 181 V CA -0.829 61.513 62.300 0.070 0.000 0.908 181 V CB 1.734 33.618 31.823 0.102 0.000 1.001 181 V HN 0.790 nan 8.190 nan 0.000 0.431 182 E N 3.803 124.020 120.200 0.028 0.000 2.133 182 E HA 0.580 4.930 4.350 0.000 0.000 0.274 182 E C -1.036 175.557 176.600 -0.011 0.000 0.930 182 E CA -0.542 55.866 56.400 0.013 0.000 0.770 182 E CB 1.165 30.875 29.700 0.016 0.000 1.104 182 E HN 0.588 nan 8.360 nan 0.000 0.403 183 L N 3.793 125.010 121.223 -0.010 0.000 2.479 183 L HA 0.238 4.578 4.340 0.000 0.000 0.249 183 L C 1.921 178.775 176.870 -0.026 0.000 1.178 183 L CA -0.498 54.327 54.840 -0.026 0.000 0.811 183 L CB 0.279 42.338 42.059 -0.001 0.000 1.187 183 L HN 0.630 nan 8.230 nan 0.000 0.480 184 K N 0.645 121.026 120.400 -0.032 0.000 2.089 184 K HA -0.241 4.080 4.320 0.000 0.000 0.210 184 K C 1.324 177.915 176.600 -0.015 0.000 1.048 184 K CA 2.389 58.661 56.287 -0.026 0.000 0.926 184 K CB -0.116 32.370 32.500 -0.023 0.000 0.714 184 K HN 0.866 nan 8.250 nan 0.000 0.448 185 D N -2.100 118.293 120.400 -0.011 0.000 2.355 185 D HA 0.006 4.646 4.640 0.000 0.000 0.218 185 D C 1.117 177.412 176.300 -0.007 0.000 1.004 185 D CA 1.017 55.012 54.000 -0.008 0.000 0.880 185 D CB 0.272 41.068 40.800 -0.007 0.000 0.911 185 D HN 0.426 nan 8.370 nan 0.000 0.528 186 G N -0.265 108.531 108.800 -0.007 0.000 2.213 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 186 G C 0.486 175.385 174.900 -0.001 0.000 0.991 186 G CA 0.297 45.395 45.100 -0.003 0.000 0.629 186 G HN 0.779 nan 8.290 nan 0.000 0.517 187 S N 0.237 115.933 115.700 -0.006 0.000 2.608 187 S HA 0.694 5.164 4.470 0.000 0.000 0.261 187 S C 0.409 175.007 174.600 -0.005 0.000 1.314 187 S CA 0.739 58.934 58.200 -0.009 0.000 0.992 187 S CB 1.670 64.858 63.200 -0.020 0.000 0.935 187 S HN 1.653 nan 8.310 nan 0.000 0.564 188 T N -1.370 113.177 114.554 -0.010 0.000 2.926 188 T HA 0.794 5.144 4.350 0.000 0.000 0.289 188 T C -0.872 173.795 174.700 -0.056 0.000 1.054 188 T CA -1.156 60.938 62.100 -0.011 0.000 1.015 188 T CB 1.168 70.048 68.868 0.019 0.000 1.167 188 T HN 0.627 nan 8.240 nan 0.000 0.526 189 R N 0.563 121.027 120.500 -0.061 0.000 2.698 189 R HA 0.474 4.814 4.340 0.000 0.000 0.275 189 R C -0.883 175.309 176.300 -0.179 0.000 1.001 189 R CA -0.887 55.137 56.100 -0.128 0.000 0.896 189 R CB 1.739 31.999 30.300 -0.066 0.000 1.218 189 R HN 0.713 nan 8.270 nan 0.000 0.462 190 L N 3.037 124.060 121.223 -0.332 0.000 2.349 190 L HA 0.469 4.809 4.340 0.000 0.000 0.275 190 L C 0.034 176.869 176.870 -0.059 0.000 1.115 190 L CA -0.400 54.219 54.840 -0.367 0.000 0.820 190 L CB 0.299 41.800 42.059 -0.930 0.000 1.135 190 L HN 0.282 nan 8.230 nan 0.000 0.445 191 L N 4.754 126.057 121.223 0.133 0.000 2.356 191 L HA 0.458 4.798 4.340 0.000 0.000 0.277 191 L C -2.267 174.777 176.870 0.291 0.000 0.996 191 L CA -1.959 52.987 54.840 0.177 0.000 0.822 191 L CB 2.444 44.578 42.059 0.125 0.000 1.256 191 L HN 0.324 nan 8.230 nan 0.000 0.413 192 P HA 0.047 nan 4.420 nan 0.000 0.265 192 P C 0.494 177.700 177.300 -0.156 0.000 1.193 192 P CA -0.338 62.629 63.100 -0.222 0.000 0.765 192 P CB 0.602 32.208 31.700 -0.158 0.000 0.823 193 M N 2.318 121.771 119.600 -0.245 0.000 2.086 193 M HA -0.153 4.327 4.480 0.000 0.000 0.261 193 M C 1.443 177.698 176.300 -0.074 0.000 1.067 193 M CA 2.078 57.313 55.300 -0.109 0.000 1.116 193 M CB -1.612 30.921 32.600 -0.113 0.000 1.348 193 M HN 0.377 nan 8.290 nan 0.000 0.407 194 Q N -1.335 118.402 119.800 -0.105 0.000 2.576 194 Q HA -0.105 4.235 4.340 0.000 0.000 0.218 194 Q C 1.164 177.141 176.000 -0.039 0.000 0.983 194 Q CA 0.965 56.728 55.803 -0.067 0.000 0.920 194 Q CB -0.385 28.305 28.738 -0.080 0.000 0.973 194 Q HN 0.359 nan 8.270 nan 0.000 0.528 195 M N -1.089 118.492 119.600 -0.032 0.000 2.327 195 M HA 0.169 4.649 4.480 0.000 0.000 0.365 195 M C -0.974 175.329 176.300 0.005 0.000 0.992 195 M CA -0.253 55.037 55.300 -0.015 0.000 0.985 195 M CB 1.692 34.279 32.600 -0.023 0.000 1.673 195 M HN -0.035 nan 8.290 nan 0.000 0.586 196 V N -2.485 117.441 119.914 0.018 0.000 2.914 196 V HA 0.666 4.786 4.120 0.000 0.000 0.314 196 V C -0.731 175.397 176.094 0.057 0.000 1.084 196 V CA -0.919 61.407 62.300 0.044 0.000 0.963 196 V CB 2.161 34.019 31.823 0.059 0.000 1.025 196 V HN 0.109 nan 8.190 nan 0.000 0.432 197 K N 2.027 122.480 120.400 0.089 0.000 2.339 197 K HA 0.679 4.999 4.320 0.000 0.000 0.264 197 K C -1.149 175.506 176.600 0.092 0.000 0.986 197 K CA -0.649 55.692 56.287 0.091 0.000 0.866 197 K CB 1.912 34.476 32.500 0.106 0.000 1.103 197 K HN 0.739 nan 8.250 nan 0.000 0.441 198 V N 4.950 124.904 119.914 0.067 0.000 2.455 198 V HA 0.126 4.246 4.120 0.000 0.000 0.273 198 V C 0.181 176.308 176.094 0.054 0.000 1.045 198 V CA -0.299 62.038 62.300 0.062 0.000 0.976 198 V CB 0.829 32.682 31.823 0.051 0.000 0.993 198 V HN 0.771 nan 8.190 nan 0.000 0.475 199 Q N 2.422 122.255 119.800 0.056 0.000 2.385 199 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 199 Q C 1.290 177.310 176.000 0.034 0.000 1.050 199 Q CA -0.309 55.518 55.803 0.040 0.000 0.903 199 Q CB 1.617 30.378 28.738 0.039 0.000 1.325 199 Q HN 0.760 nan 8.270 nan 0.000 0.485 200 S N 0.764 116.479 115.700 0.024 0.000 2.387 200 S HA -0.178 4.292 4.470 0.000 0.000 0.230 200 S C 0.938 175.552 174.600 0.024 0.000 1.035 200 S CA 1.855 60.068 58.200 0.022 0.000 1.014 200 S CB -0.306 62.903 63.200 0.015 0.000 0.836 200 S HN 0.786 nan 8.310 nan 0.000 0.466 201 N N 0.918 119.633 118.700 0.025 0.000 2.387 201 N HA 0.191 4.931 4.740 0.000 0.000 0.259 201 N C -0.309 175.219 175.510 0.031 0.000 1.369 201 N CA -0.547 52.517 53.050 0.024 0.000 0.867 201 N CB 0.240 38.737 38.487 0.017 0.000 1.341 201 N HN 0.760 nan 8.380 nan 0.000 0.495 202 R N -2.214 118.312 120.500 0.042 0.000 3.231 202 R HA 0.328 4.668 4.340 0.000 0.000 0.279 202 R C -2.265 174.079 176.300 0.074 0.000 0.990 202 R CA -0.870 55.263 56.100 0.055 0.000 0.879 202 R CB 0.070 30.410 30.300 0.066 0.000 1.289 202 R HN -0.190 nan 8.270 nan 0.000 0.529 203 V N 1.532 121.495 119.914 0.081 0.000 2.427 203 V HA 0.362 4.482 4.120 0.000 0.000 0.286 203 V C -0.567 175.610 176.094 0.138 0.000 1.034 203 V CA -0.545 61.815 62.300 0.100 0.000 0.893 203 V CB 1.157 33.031 31.823 0.085 0.000 0.982 203 V HN 0.727 nan 8.190 nan 0.000 0.452 204 H N 3.267 122.373 119.070 0.060 0.000 2.459 204 H HA 0.660 5.216 4.556 0.000 0.000 0.332 204 H C -0.932 174.452 175.328 0.092 0.000 1.094 204 H CA -0.442 55.648 56.048 0.070 0.000 1.224 204 H CB 1.719 31.511 29.762 0.050 0.000 1.449 204 H HN 0.401 nan 8.280 nan 0.000 0.484 205 V N 6.163 125.813 119.914 -0.440 0.000 2.284 205 V HA 0.101 4.221 4.120 0.000 0.000 0.274 205 V C 1.042 176.949 176.094 -0.311 0.000 1.023 205 V CA -0.825 61.352 62.300 -0.205 0.000 0.808 205 V CB 0.967 32.825 31.823 0.058 0.000 1.035 205 V HN 0.855 nan 8.190 nan 0.000 0.445 206 N N 3.669 122.273 118.700 -0.159 0.000 2.188 206 N HA -0.122 4.618 4.740 0.000 0.000 0.184 206 N C 1.892 177.389 175.510 -0.022 0.000 1.018 206 N CA 1.611 54.650 53.050 -0.019 0.000 0.858 206 N CB 0.312 38.850 38.487 0.085 0.000 0.989 206 N HN 0.773 nan 8.380 nan 0.000 0.426 207 A N 0.547 123.340 122.820 -0.046 0.000 1.969 207 A HA 0.041 4.361 4.320 0.000 0.000 0.218 207 A C 1.002 178.538 177.584 -0.080 0.000 1.169 207 A CA 0.749 52.748 52.037 -0.062 0.000 0.635 207 A CB -0.045 18.911 19.000 -0.073 0.000 0.810 207 A HN 0.222 nan 8.150 nan 0.000 0.445 208 L N 0.485 121.650 121.223 -0.097 0.000 2.362 208 L HA 0.356 4.696 4.340 0.000 0.000 0.275 208 L C 0.289 177.199 176.870 0.066 0.000 0.998 208 L CA -0.768 54.003 54.840 -0.115 0.000 0.820 208 L CB 2.131 43.927 42.059 -0.438 0.000 1.270 208 L HN 0.273 nan 8.230 nan 0.000 0.415 209 S N 0.116 115.875 115.700 0.099 0.000 2.593 209 S HA 0.078 4.548 4.470 0.000 0.000 0.269 209 S C 1.275 176.085 174.600 0.349 0.000 1.334 209 S CA -0.080 58.224 58.200 0.173 0.000 1.015 209 S CB 1.527 64.795 63.200 0.113 0.000 0.912 209 S HN 0.778 nan 8.310 nan 0.000 0.541 210 S N 0.817 116.695 115.700 0.296 0.000 2.370 210 S HA -0.241 4.229 4.470 0.000 0.000 0.226 210 S C 1.452 176.246 174.600 0.323 0.000 1.033 210 S CA 1.421 59.777 58.200 0.260 0.000 1.011 210 S CB -1.125 62.083 63.200 0.013 0.000 0.852 210 S HN 0.919 nan 8.310 nan 0.000 0.457 211 D N 1.295 121.817 120.400 0.204 0.000 2.378 211 D HA -0.085 4.556 4.640 0.000 0.000 0.222 211 D C 1.713 178.135 176.300 0.203 0.000 0.980 211 D CA 0.589 54.688 54.000 0.165 0.000 0.907 211 D CB -0.301 40.561 40.800 0.103 0.000 0.899 211 D HN 0.492 nan 8.370 nan 0.000 0.527 212 L N -0.838 120.538 121.223 0.254 0.000 2.592 212 L HA 0.120 4.460 4.340 0.000 0.000 0.227 212 L C 1.631 178.628 176.870 0.212 0.000 1.127 212 L CA -0.222 54.743 54.840 0.209 0.000 0.884 212 L CB -0.182 41.954 42.059 0.128 0.000 1.065 212 L HN -0.159 nan 8.230 nan 0.000 0.457 213 F N 0.443 120.444 119.950 0.085 0.000 2.234 213 F HA -0.162 4.365 4.527 0.000 0.000 0.299 213 F C 2.530 178.309 175.800 -0.035 0.000 1.087 213 F CA 1.222 59.244 58.000 0.036 0.000 1.340 213 F CB -0.423 38.585 39.000 0.013 0.000 1.031 213 F HN 0.064 nan 8.300 nan 0.000 0.500 214 A N -0.263 122.651 122.820 0.157 0.000 2.066 214 A HA 0.045 4.365 4.320 0.000 0.000 0.218 214 A C 2.409 179.959 177.584 -0.057 0.000 1.157 214 A CA 1.401 53.464 52.037 0.044 0.000 0.670 214 A CB -1.339 17.688 19.000 0.045 0.000 0.804 214 A HN 0.360 nan 8.150 nan 0.000 0.453 215 G N -0.441 108.314 108.800 -0.074 0.000 2.920 215 G HA2 0.265 4.225 3.960 0.000 0.000 0.208 215 G HA3 0.265 4.225 3.960 0.000 0.000 0.208 215 G C 0.546 174.990 174.900 -0.759 0.000 1.159 215 G CA -0.310 44.668 45.100 -0.204 0.000 0.784 215 G HN 0.468 nan 8.290 nan 0.000 0.535 216 I N 1.545 121.654 120.570 -0.768 0.000 2.752 216 I HA 0.054 4.224 4.170 0.000 0.000 0.289 216 I C -2.072 173.703 176.117 -0.571 0.000 1.197 216 I CA -1.426 59.326 61.300 -0.912 0.000 1.432 216 I CB 0.729 38.448 38.000 -0.467 0.000 1.359 216 I HN -0.106 nan 8.210 nan 0.000 0.571 217 P HA 0.028 nan 4.420 nan 0.000 0.267 217 P C -0.185 176.938 177.300 -0.294 0.000 1.209 217 P CA -0.042 62.847 63.100 -0.351 0.000 0.763 217 P CB 0.450 31.956 31.700 -0.323 0.000 0.816 218 T N 1.559 115.970 114.554 -0.239 0.000 2.849 218 T HA 0.564 4.914 4.350 0.000 0.000 0.284 218 T C 0.573 175.147 174.700 -0.211 0.000 1.004 218 T CA -0.717 61.258 62.100 -0.208 0.000 1.021 218 T CB 0.382 69.160 68.868 -0.151 0.000 1.013 218 T HN 0.288 nan 8.240 nan 0.000 0.527 219 I N -0.915 119.532 120.570 -0.204 0.000 2.793 219 I HA 0.505 4.675 4.170 0.000 0.000 0.313 219 I C 1.213 177.262 176.117 -0.114 0.000 0.998 219 I CA -1.364 59.828 61.300 -0.181 0.000 1.140 219 I CB 1.667 39.533 38.000 -0.223 0.000 1.327 219 I HN 0.793 nan 8.210 nan 0.000 0.491 220 K N 1.844 122.192 120.400 -0.087 0.000 2.078 220 K HA 0.185 4.506 4.320 0.000 0.000 0.203 220 K C 0.482 177.067 176.600 -0.025 0.000 1.043 220 K CA 0.378 56.632 56.287 -0.055 0.000 0.960 220 K CB -0.375 32.094 32.500 -0.051 0.000 0.761 220 K HN 0.604 nan 8.250 nan 0.000 0.448 221 S N 2.608 118.304 115.700 -0.007 0.000 2.562 221 S HA 0.231 4.701 4.470 0.000 0.000 0.275 221 S C -2.226 172.414 174.600 0.067 0.000 1.281 221 S CA -1.199 57.015 58.200 0.023 0.000 1.045 221 S CB 1.639 64.857 63.200 0.029 0.000 0.962 221 S HN 0.135 nan 8.310 nan 0.000 0.503 222 P HA 0.188 nan 4.420 nan 0.000 0.266 222 P C 0.603 178.030 177.300 0.211 0.000 1.381 222 P CA 0.073 63.259 63.100 0.143 0.000 0.940 222 P CB 0.039 31.789 31.700 0.083 0.000 1.435 223 T N -3.115 111.511 114.554 0.121 0.000 3.231 223 T HA 0.299 4.649 4.350 0.000 0.000 0.292 223 T C 0.012 174.718 174.700 0.011 0.000 1.001 223 T CA -0.366 61.700 62.100 -0.057 0.000 0.920 223 T CB -0.317 68.476 68.868 -0.125 0.000 1.140 223 T HN 0.219 nan 8.240 nan 0.000 0.525 224 E N -0.600 119.758 120.200 0.265 0.000 2.390 224 E HA 0.661 5.011 4.350 0.000 0.000 0.280 224 E C -1.997 174.752 176.600 0.249 0.000 0.992 224 E CA -1.200 55.366 56.400 0.277 0.000 0.790 224 E CB 2.023 31.787 29.700 0.106 0.000 1.248 224 E HN 0.049 nan 8.360 nan 0.000 0.447 225 V N 1.278 121.297 119.914 0.175 0.000 2.823 225 V HA 0.687 4.807 4.120 0.000 0.000 0.312 225 V C -0.653 175.435 176.094 -0.010 0.000 1.072 225 V CA 0.214 62.492 62.300 -0.037 0.000 0.937 225 V CB 2.110 33.767 31.823 -0.277 0.000 1.013 225 V HN 0.965 nan 8.190 nan 0.000 0.430 226 T N 3.521 118.046 114.554 -0.049 0.000 2.943 226 T HA 0.464 4.814 4.350 0.000 0.000 0.284 226 T C 1.214 175.902 174.700 -0.020 0.000 1.015 226 T CA -0.536 61.551 62.100 -0.021 0.000 1.042 226 T CB 1.431 70.280 68.868 -0.031 0.000 1.055 226 T HN 0.569 nan 8.240 nan 0.000 0.500 227 L N 0.958 122.187 121.223 0.010 0.000 2.043 227 L HA -0.090 4.251 4.340 0.000 0.000 0.212 227 L C 2.566 179.443 176.870 0.012 0.000 1.075 227 L CA 1.210 56.065 54.840 0.026 0.000 0.752 227 L CB -0.694 41.387 42.059 0.037 0.000 0.891 227 L HN 0.639 nan 8.230 nan 0.000 0.432 228 L N -0.310 120.908 121.223 -0.009 0.000 2.191 228 L HA -0.207 4.133 4.340 0.000 0.000 0.212 228 L C 2.221 179.015 176.870 -0.126 0.000 1.103 228 L CA 1.780 56.596 54.840 -0.039 0.000 0.769 228 L CB -0.352 41.677 42.059 -0.049 0.000 0.908 228 L HN 0.238 nan 8.230 nan 0.000 0.438 229 E N -1.075 119.047 120.200 -0.130 0.000 2.190 229 E HA -0.104 4.246 4.350 0.000 0.000 0.191 229 E C 1.940 178.441 176.600 -0.164 0.000 0.978 229 E CA 0.616 56.898 56.400 -0.195 0.000 0.839 229 E CB 0.011 29.586 29.700 -0.209 0.000 0.787 229 E HN 0.570 nan 8.360 nan 0.000 0.473 230 E N 1.140 121.289 120.200 -0.085 0.000 2.058 230 E HA -0.221 4.129 4.350 0.000 0.000 0.194 230 E C 1.437 178.068 176.600 0.052 0.000 0.997 230 E CA 1.359 57.773 56.400 0.023 0.000 0.801 230 E CB -0.043 29.729 29.700 0.119 0.000 0.746 230 E HN 0.146 nan 8.360 nan 0.000 0.450 231 D N 0.237 120.663 120.400 0.043 0.000 2.144 231 D HA -0.114 4.526 4.640 0.000 0.000 0.199 231 D C 1.666 178.028 176.300 0.103 0.000 0.984 231 D CA 1.060 55.123 54.000 0.105 0.000 0.834 231 D CB 0.105 41.008 40.800 0.170 0.000 0.955 231 D HN 0.039 nan 8.370 nan 0.000 0.465 232 K N -0.379 119.978 120.400 -0.072 0.000 2.155 232 K HA -0.007 4.313 4.320 0.000 0.000 0.203 232 K C 2.007 178.589 176.600 -0.029 0.000 1.052 232 K CA 0.595 56.775 56.287 -0.178 0.000 0.948 232 K CB 0.142 32.346 32.500 -0.494 0.000 0.728 232 K HN 0.207 nan 8.250 nan 0.000 0.448 233 I N 0.541 121.086 120.570 -0.041 0.000 2.235 233 I HA -0.285 3.885 4.170 0.000 0.000 0.241 233 I C 2.410 178.593 176.117 0.110 0.000 1.085 233 I CA 0.849 62.145 61.300 -0.005 0.000 1.378 233 I CB -0.318 37.642 38.000 -0.066 0.000 1.076 233 I HN 0.166 nan 8.210 nan 0.000 0.415 234 C N 1.027 120.403 119.300 0.128 0.000 2.413 234 C HA -0.136 4.324 4.460 0.000 0.000 0.277 234 C C 3.010 178.070 174.990 0.117 0.000 1.228 234 C CA 0.994 60.083 59.018 0.120 0.000 1.731 234 C CB -1.868 25.934 27.740 0.104 0.000 2.042 234 C HN 0.702 nan 8.230 nan 0.000 0.468 235 G N -0.771 108.119 108.800 0.149 0.000 2.681 235 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 235 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 235 G C 1.398 176.397 174.900 0.165 0.000 1.210 235 G CA 1.638 46.847 45.100 0.181 0.000 0.783 235 G HN 0.603 nan 8.290 nan 0.000 0.609 236 Y N 0.982 121.321 120.300 0.066 0.000 2.097 236 Y HA -0.145 4.405 4.550 0.000 0.000 0.282 236 Y C 2.987 178.890 175.900 0.006 0.000 1.152 236 Y CA 2.089 60.211 58.100 0.037 0.000 1.136 236 Y CB -0.358 38.090 38.460 -0.019 0.000 0.975 236 Y HN 0.053 nan 8.280 nan 0.000 0.498 237 V N 0.366 120.377 119.914 0.162 0.000 2.307 237 V HA -0.301 3.819 4.120 0.000 0.000 0.245 237 V C 2.682 178.753 176.094 -0.038 0.000 1.045 237 V CA 1.736 64.065 62.300 0.047 0.000 1.024 237 V CB -1.629 30.230 31.823 0.060 0.000 0.651 237 V HN 0.566 nan 8.190 nan 0.000 0.449 238 A N 0.782 123.598 122.820 -0.007 0.000 1.948 238 A HA -0.161 4.159 4.320 0.000 0.000 0.220 238 A C 2.397 179.945 177.584 -0.060 0.000 1.177 238 A CA 2.044 54.065 52.037 -0.027 0.000 0.636 238 A CB -1.274 17.725 19.000 -0.003 0.000 0.815 238 A HN 0.561 nan 8.150 nan 0.000 0.449 239 G N -0.784 107.984 108.800 -0.054 0.000 2.470 239 G HA2 0.034 3.994 3.960 0.000 0.000 0.220 239 G HA3 0.034 3.994 3.960 0.000 0.000 0.220 239 G C 1.425 176.277 174.900 -0.079 0.000 1.121 239 G CA 1.192 46.273 45.100 -0.031 0.000 0.766 239 G HN 0.726 nan 8.290 nan 0.000 0.553 240 G N 1.044 109.760 108.800 -0.141 0.000 2.432 240 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 240 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 240 G C 1.754 176.594 174.900 -0.100 0.000 1.135 240 G CA 0.742 45.766 45.100 -0.127 0.000 0.767 240 G HN 0.442 nan 8.290 nan 0.000 0.550 241 L N -0.407 120.751 121.223 -0.108 0.000 1.991 241 L HA -0.237 4.103 4.340 0.000 0.000 0.221 241 L C 2.891 179.674 176.870 -0.145 0.000 1.079 241 L CA 2.253 57.031 54.840 -0.104 0.000 0.778 241 L CB -0.365 41.636 42.059 -0.096 0.000 0.893 241 L HN 0.337 nan 8.230 nan 0.000 0.437 242 M N -2.005 117.437 119.600 -0.263 0.000 2.193 242 M HA -0.168 4.312 4.480 0.000 0.000 0.265 242 M C 1.949 178.059 176.300 -0.315 0.000 1.071 242 M CA 1.673 56.735 55.300 -0.397 0.000 1.140 242 M CB 0.068 32.240 32.600 -0.714 0.000 1.369 242 M HN 0.088 nan 8.290 nan 0.000 0.423 243 Y N -0.544 119.713 120.300 -0.071 0.000 2.497 243 Y HA 0.356 4.906 4.550 0.000 0.000 0.265 243 Y C 2.340 178.201 175.900 -0.064 0.000 1.111 243 Y CA 0.402 58.460 58.100 -0.070 0.000 1.288 243 Y CB -0.800 37.603 38.460 -0.095 0.000 1.082 243 Y HN 0.303 nan 8.280 nan 0.000 0.536 244 A N 0.355 123.209 122.820 0.058 0.000 1.874 244 A HA 0.041 4.361 4.320 0.000 0.000 0.214 244 A C 2.459 180.063 177.584 0.034 0.000 1.189 244 A CA 1.315 53.371 52.037 0.032 0.000 0.615 244 A CB -1.158 17.844 19.000 0.003 0.000 0.830 244 A HN 0.309 nan 8.150 nan 0.000 0.443 245 A N 0.425 123.253 122.820 0.013 0.000 2.096 245 A HA -0.203 4.117 4.320 0.000 0.000 0.225 245 A C 0.022 177.618 177.584 0.019 0.000 1.192 245 A CA 2.275 54.316 52.037 0.008 0.000 0.679 245 A CB -1.930 17.058 19.000 -0.019 0.000 0.821 245 A HN 0.492 nan 8.150 nan 0.000 0.484 246 P HA -0.015 nan 4.420 nan 0.000 0.237 246 P C 0.758 178.077 177.300 0.033 0.000 1.178 246 P CA 0.827 63.946 63.100 0.032 0.000 0.766 246 P CB 0.236 31.959 31.700 0.038 0.000 0.876 247 K N 1.103 121.525 120.400 0.036 0.000 3.109 247 K HA 0.203 4.523 4.320 0.000 0.000 0.214 247 K C -0.381 176.245 176.600 0.043 0.000 1.196 247 K CA -0.264 56.048 56.287 0.040 0.000 1.115 247 K CB -0.106 32.422 32.500 0.047 0.000 1.103 247 K HN 0.227 nan 8.250 nan 0.000 0.467 248 R N -0.617 119.906 120.500 0.038 0.000 4.167 248 R HA 0.198 4.539 4.340 0.000 0.000 0.253 248 R C -1.094 175.226 176.300 0.033 0.000 1.057 248 R CA -0.751 55.374 56.100 0.041 0.000 1.305 248 R CB 0.034 30.364 30.300 0.050 0.000 1.245 248 R HN -0.263 nan 8.270 nan 0.000 0.550 249 K N 2.149 122.568 120.400 0.031 0.000 2.363 249 K HA 0.260 4.580 4.320 0.000 0.000 0.240 249 K C -0.274 176.342 176.600 0.028 0.000 1.169 249 K CA -0.228 56.074 56.287 0.025 0.000 1.131 249 K CB 1.102 33.614 32.500 0.020 0.000 1.771 249 K HN 0.578 nan 8.250 nan 0.000 0.380 250 S N 0.000 115.719 115.700 0.032 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.225 58.200 0.042 0.000 1.107 250 S CB 0.000 63.234 63.200 0.057 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517