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 1afw_1_B DATA FIRST_RESID 25 DATA SEQUENCE KNSLLEKRPE DVVIVAANRS AIGKGFKGAF KDVNTDYLLY NFLNEFIGRF DATA SEQUENCE PEPLRADLNL IEEVACGNVL NVGAGATEHR AACLASGIPY STPFVALNRQ DATA SEQUENCE CSSGLTAVND IANKIKVGQI DIGLALGVES MTNNYKNVNP LGMISSEELQ DATA SEQUENCE KNREAKKCLI PMGITNENVA ANFKISRKDQ DEFAANSYQK AYKAKNEGLF DATA SEQUENCE EDEILPIKLP DGSICQSDEG PRPNVTAESL SSIRPAFIKD RGTTTAGNAS DATA SEQUENCE QVSDGVAGVL LARRSVANQL NLPVLGRYID FQTVGVPPEI MGVGPAYAIP DATA SEQUENCE KVLEATGLQV QDIDIFEINE AFAAQALYCI HKLGIDLNKV NPRGGAIALG DATA SEQUENCE HPLGCTGARQ VATILRELKK DQIGVVSMCI GTGMGAAAIF IKE 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.591 176.600 -0.016 0.000 0.988 25 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 25 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 26 N N 1.435 120.128 118.700 -0.012 0.000 2.354 26 N HA -0.078 4.662 4.740 0.000 0.000 0.179 26 N C 1.374 176.878 175.510 -0.009 0.000 1.021 26 N CA 1.761 54.806 53.050 -0.009 0.000 0.887 26 N CB 0.198 38.681 38.487 -0.007 0.000 0.974 26 N HN 0.277 nan 8.380 nan 0.000 0.437 27 S N 0.448 116.142 115.700 -0.011 0.000 2.368 27 S HA 0.020 4.490 4.470 0.000 0.000 0.224 27 S C 2.011 176.604 174.600 -0.012 0.000 1.029 27 S CA 0.380 58.574 58.200 -0.010 0.000 0.988 27 S CB -0.305 62.888 63.200 -0.011 0.000 0.838 27 S HN 0.342 nan 8.310 nan 0.000 0.462 28 L N 0.906 122.118 121.223 -0.017 0.000 2.201 28 L HA 0.043 4.383 4.340 0.000 0.000 0.212 28 L C 2.013 178.872 176.870 -0.018 0.000 1.105 28 L CA 0.804 55.630 54.840 -0.023 0.000 0.775 28 L CB -0.497 41.542 42.059 -0.033 0.000 0.913 28 L HN 0.404 nan 8.230 nan 0.000 0.440 29 L N 0.072 121.286 121.223 -0.014 0.000 2.552 29 L HA -0.018 4.323 4.340 0.000 0.000 0.227 29 L C 1.141 178.009 176.870 -0.004 0.000 1.146 29 L CA 0.593 55.428 54.840 -0.009 0.000 0.858 29 L CB -0.600 41.454 42.059 -0.008 0.000 0.969 29 L HN 0.308 nan 8.230 nan 0.000 0.451 30 E N 1.401 121.598 120.200 -0.005 0.000 2.259 30 E HA 0.056 4.406 4.350 0.000 0.000 0.281 30 E C -0.308 176.293 176.600 0.001 0.000 1.037 30 E CA -0.364 56.034 56.400 -0.002 0.000 0.854 30 E CB 0.614 30.312 29.700 -0.003 0.000 1.051 30 E HN 0.065 nan 8.360 nan 0.000 0.409 31 K N 4.898 125.300 120.400 0.003 0.000 2.315 31 K HA 0.195 4.515 4.320 0.000 0.000 0.291 31 K C -0.338 176.265 176.600 0.005 0.000 1.074 31 K CA -0.136 56.154 56.287 0.006 0.000 0.936 31 K CB 0.664 33.169 32.500 0.007 0.000 1.049 31 K HN 0.366 nan 8.250 nan 0.000 0.471 32 R N 2.661 123.165 120.500 0.007 0.000 2.536 32 R HA 0.160 4.500 4.340 0.000 0.000 0.279 32 R C -1.639 174.665 176.300 0.006 0.000 1.001 32 R CA -1.885 54.218 56.100 0.005 0.000 1.027 32 R CB 0.418 30.721 30.300 0.005 0.000 1.096 32 R HN 0.282 nan 8.270 nan 0.000 0.502 33 P HA -0.182 nan 4.420 nan 0.000 0.222 33 P C 0.328 177.629 177.300 0.001 0.000 1.147 33 P CA 1.132 64.232 63.100 0.001 0.000 0.790 33 P CB 0.191 31.890 31.700 -0.002 0.000 0.780 34 E N -0.760 119.443 120.200 0.004 0.000 2.489 34 E HA -0.005 4.345 4.350 0.000 0.000 0.193 34 E C -0.309 176.300 176.600 0.014 0.000 1.057 34 E CA 0.075 56.478 56.400 0.005 0.000 0.866 34 E CB -0.630 29.074 29.700 0.006 0.000 0.916 34 E HN 0.163 nan 8.360 nan 0.000 0.500 35 D N 1.532 121.944 120.400 0.019 0.000 2.400 35 D HA 0.055 4.695 4.640 0.000 0.000 0.238 35 D C -0.282 176.041 176.300 0.039 0.000 1.157 35 D CA -0.036 53.986 54.000 0.037 0.000 0.889 35 D CB 1.597 42.419 40.800 0.036 0.000 1.199 35 D HN -0.135 nan 8.370 nan 0.000 0.436 36 V N 2.734 122.691 119.914 0.072 0.000 2.368 36 V HA 0.193 4.313 4.120 0.000 0.000 0.266 36 V C 0.530 176.673 176.094 0.082 0.000 1.045 36 V CA -0.542 61.784 62.300 0.044 0.000 0.899 36 V CB 0.948 32.766 31.823 -0.008 0.000 1.006 36 V HN 0.359 nan 8.190 nan 0.000 0.470 37 V N 3.999 123.943 119.914 0.049 0.000 2.966 37 V HA 0.663 4.784 4.120 0.000 0.000 0.317 37 V C -0.219 175.916 176.094 0.068 0.000 1.070 37 V CA -0.901 61.440 62.300 0.070 0.000 1.008 37 V CB 1.990 33.835 31.823 0.038 0.000 1.070 37 V HN 0.586 nan 8.190 nan 0.000 0.457 38 I N 2.156 122.782 120.570 0.094 0.000 2.312 38 I HA 0.319 4.489 4.170 0.000 0.000 0.290 38 I C 0.730 176.876 176.117 0.048 0.000 1.008 38 I CA -0.261 61.094 61.300 0.092 0.000 1.226 38 I CB 1.784 39.867 38.000 0.139 0.000 1.371 38 I HN 0.508 nan 8.210 nan 0.000 0.468 39 V N 5.737 125.656 119.914 0.009 0.000 2.685 39 V HA 0.286 4.406 4.120 0.000 0.000 0.244 39 V C 0.764 176.848 176.094 -0.017 0.000 1.054 39 V CA 0.893 63.168 62.300 -0.041 0.000 1.076 39 V CB 0.166 31.907 31.823 -0.137 0.000 0.725 39 V HN 0.804 nan 8.190 nan 0.000 0.467 40 A N -0.778 122.067 122.820 0.042 0.000 2.594 40 A HA 0.894 5.214 4.320 0.000 0.000 0.295 40 A C -1.113 176.703 177.584 0.386 0.000 1.071 40 A CA 0.099 52.227 52.037 0.151 0.000 0.685 40 A CB 1.765 20.749 19.000 -0.027 0.000 1.285 40 A HN 0.828 nan 8.150 nan 0.000 0.405 41 A N 1.892 124.973 122.820 0.434 0.000 2.500 41 A HA 0.728 5.048 4.320 0.000 0.000 0.288 41 A C -1.045 176.692 177.584 0.255 0.000 1.045 41 A CA -0.387 51.849 52.037 0.331 0.000 0.830 41 A CB 0.723 19.816 19.000 0.156 0.000 1.337 41 A HN 0.912 nan 8.150 nan 0.000 0.400 42 N N 0.046 118.837 118.700 0.152 0.000 2.774 42 N HA 0.820 5.561 4.740 0.000 0.000 0.264 42 N C -0.623 174.939 175.510 0.086 0.000 1.415 42 N CA -0.889 52.241 53.050 0.134 0.000 0.815 42 N CB 1.653 40.267 38.487 0.212 0.000 1.514 42 N HN 0.830 nan 8.380 nan 0.000 0.523 43 R N -1.406 119.168 120.500 0.123 0.000 2.855 43 R HA 0.772 5.112 4.340 0.000 0.000 0.266 43 R C -1.005 175.373 176.300 0.129 0.000 1.034 43 R CA -0.859 55.262 56.100 0.035 0.000 0.944 43 R CB 0.973 31.235 30.300 -0.064 0.000 1.219 43 R HN 0.594 nan 8.270 nan 0.000 0.474 44 S N 0.382 116.109 115.700 0.045 0.000 2.713 44 S HA 0.709 5.179 4.470 0.000 0.000 0.277 44 S C 0.405 175.073 174.600 0.112 0.000 1.168 44 S CA -0.566 57.715 58.200 0.135 0.000 0.994 44 S CB 1.208 64.458 63.200 0.083 0.000 1.054 44 S HN 0.835 nan 8.310 nan 0.000 0.555 45 A N 0.105 123.036 122.820 0.186 0.000 2.296 45 A HA 0.603 4.923 4.320 0.000 0.000 0.264 45 A C -0.013 177.674 177.584 0.173 0.000 1.097 45 A CA -0.808 51.293 52.037 0.106 0.000 0.811 45 A CB -0.327 18.718 19.000 0.074 0.000 1.072 45 A HN 0.779 nan 8.150 nan 0.000 0.495 46 I N 1.416 122.024 120.570 0.063 0.000 2.304 46 I HA 0.325 4.495 4.170 0.000 0.000 0.291 46 I C 1.044 177.187 176.117 0.043 0.000 1.018 46 I CA -0.052 61.295 61.300 0.080 0.000 1.260 46 I CB 1.086 39.084 38.000 -0.004 0.000 1.390 46 I HN 0.691 nan 8.210 nan 0.000 0.475 47 G N 5.846 114.702 108.800 0.094 0.000 2.432 47 G HA2 0.202 4.162 3.960 0.000 0.000 0.257 47 G HA3 0.202 4.162 3.960 0.000 0.000 0.257 47 G C -0.261 174.628 174.900 -0.018 0.000 1.238 47 G CA -0.547 44.495 45.100 -0.097 0.000 0.838 47 G HN 0.523 nan 8.290 nan 0.000 0.547 48 K N 0.937 121.311 120.400 -0.044 0.000 2.350 48 K HA 0.250 4.570 4.320 0.000 0.000 0.279 48 K C 1.048 177.648 176.600 0.001 0.000 1.027 48 K CA -0.089 56.201 56.287 0.005 0.000 0.969 48 K CB 0.764 33.277 32.500 0.022 0.000 0.954 48 K HN 0.538 nan 8.250 nan 0.000 0.474 49 G N 1.538 110.345 108.800 0.012 0.000 2.544 49 G HA2 0.160 4.120 3.960 0.000 0.000 0.242 49 G HA3 0.160 4.120 3.960 0.000 0.000 0.242 49 G C 0.122 175.049 174.900 0.046 0.000 1.247 49 G CA -0.189 44.850 45.100 -0.102 0.000 0.840 49 G HN 0.788 nan 8.290 nan 0.000 0.578 50 F N -1.108 118.834 119.950 -0.012 0.000 2.568 50 F HA -0.279 4.248 4.527 0.000 0.000 0.650 50 F C 2.199 177.987 175.800 -0.021 0.000 0.492 50 F CA 2.270 60.255 58.000 -0.026 0.000 0.801 50 F CB -0.726 38.239 39.000 -0.059 0.000 1.661 50 F HN 0.466 nan 8.300 nan 0.000 0.261 51 K N 0.592 121.084 120.400 0.154 0.000 2.348 51 K HA 0.344 4.664 4.320 0.000 0.000 0.194 51 K C 1.508 178.116 176.600 0.013 0.000 1.052 51 K CA 0.865 57.196 56.287 0.072 0.000 1.004 51 K CB -0.091 32.446 32.500 0.062 0.000 0.873 51 K HN 0.358 nan 8.250 nan 0.000 0.523 52 G N 0.760 109.551 108.800 -0.015 0.000 2.631 52 G HA2 0.218 4.178 3.960 0.000 0.000 0.271 52 G HA3 0.218 4.178 3.960 0.000 0.000 0.271 52 G C 1.117 175.933 174.900 -0.139 0.000 1.302 52 G CA 0.263 45.313 45.100 -0.083 0.000 1.002 52 G HN 0.122 nan 8.290 nan 0.000 0.519 53 A N -0.898 121.745 122.820 -0.295 0.000 1.940 53 A HA 0.009 4.330 4.320 0.000 0.000 0.219 53 A C 1.772 179.221 177.584 -0.225 0.000 1.176 53 A CA 1.451 53.268 52.037 -0.366 0.000 0.631 53 A CB -0.404 18.186 19.000 -0.684 0.000 0.814 53 A HN 0.449 nan 8.150 nan 0.000 0.446 54 F N 0.435 120.371 119.950 -0.024 0.000 2.765 54 F HA 0.111 4.639 4.527 0.000 0.000 0.302 54 F C 1.965 177.724 175.800 -0.069 0.000 1.111 54 F CA 0.087 58.065 58.000 -0.036 0.000 1.359 54 F CB -0.432 38.554 39.000 -0.022 0.000 1.097 54 F HN 0.432 nan 8.300 nan 0.000 0.577 55 K N 0.204 120.639 120.400 0.057 0.000 2.127 55 K HA -0.227 4.093 4.320 0.000 0.000 0.208 55 K C 0.343 176.939 176.600 -0.007 0.000 1.047 55 K CA 2.277 58.562 56.287 -0.002 0.000 0.927 55 K CB -0.311 32.184 32.500 -0.008 0.000 0.716 55 K HN 0.112 nan 8.250 nan 0.000 0.450 56 D N 1.337 121.732 120.400 -0.008 0.000 2.388 56 D HA 0.077 4.717 4.640 0.000 0.000 0.221 56 D C -0.056 176.195 176.300 -0.081 0.000 1.133 56 D CA 0.108 54.086 54.000 -0.036 0.000 0.831 56 D CB 0.830 41.606 40.800 -0.040 0.000 0.962 56 D HN 0.239 nan 8.370 nan 0.000 0.502 57 V N -1.977 117.898 119.914 -0.064 0.000 2.864 57 V HA 0.582 4.703 4.120 0.000 0.000 0.314 57 V C 0.032 176.112 176.094 -0.023 0.000 1.073 57 V CA -1.034 61.188 62.300 -0.131 0.000 0.956 57 V CB 2.574 34.252 31.823 -0.241 0.000 1.023 57 V HN -0.226 nan 8.190 nan 0.000 0.435 58 N N 1.058 119.770 118.700 0.020 0.000 2.478 58 N HA 0.356 5.096 4.740 0.000 0.000 0.275 58 N C 1.445 177.006 175.510 0.086 0.000 1.221 58 N CA 0.264 53.345 53.050 0.051 0.000 0.979 58 N CB 2.045 40.565 38.487 0.056 0.000 1.202 58 N HN 1.001 nan 8.380 nan 0.000 0.564 59 T N -1.974 112.637 114.554 0.096 0.000 2.803 59 T HA -0.198 4.153 4.350 0.000 0.000 0.269 59 T C 1.119 175.900 174.700 0.135 0.000 1.052 59 T CA 1.621 63.783 62.100 0.103 0.000 1.136 59 T CB -0.341 68.685 68.868 0.263 0.000 0.864 59 T HN 0.653 nan 8.240 nan 0.000 0.467 60 D N 0.507 121.029 120.400 0.203 0.000 2.097 60 D HA -0.200 4.440 4.640 0.000 0.000 0.195 60 D C 2.001 178.409 176.300 0.181 0.000 0.989 60 D CA 1.196 55.315 54.000 0.199 0.000 0.827 60 D CB -1.079 39.806 40.800 0.141 0.000 0.966 60 D HN 0.531 nan 8.370 nan 0.000 0.456 61 Y N 1.075 121.418 120.300 0.071 0.000 2.200 61 Y HA -0.031 4.520 4.550 0.000 0.000 0.290 61 Y C 2.386 178.317 175.900 0.051 0.000 1.137 61 Y CA 1.299 59.458 58.100 0.098 0.000 1.163 61 Y CB -0.235 38.258 38.460 0.055 0.000 0.988 61 Y HN -0.104 nan 8.280 nan 0.000 0.518 62 L N -0.854 120.442 121.223 0.122 0.000 2.093 62 L HA -0.194 4.146 4.340 0.000 0.000 0.208 62 L C 2.308 179.129 176.870 -0.080 0.000 1.085 62 L CA 0.920 55.713 54.840 -0.079 0.000 0.755 62 L CB -0.648 41.257 42.059 -0.257 0.000 0.904 62 L HN 0.299 nan 8.230 nan 0.000 0.435 63 L N -1.157 120.038 121.223 -0.047 0.000 2.072 63 L HA -0.224 4.116 4.340 0.000 0.000 0.205 63 L C 2.478 179.406 176.870 0.096 0.000 1.079 63 L CA 1.628 56.462 54.840 -0.011 0.000 0.752 63 L CB -0.749 41.257 42.059 -0.088 0.000 0.906 63 L HN 0.201 nan 8.230 nan 0.000 0.436 64 Y N 0.819 121.083 120.300 -0.060 0.000 2.070 64 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 64 Y C 2.435 178.265 175.900 -0.117 0.000 1.148 64 Y CA 2.267 60.315 58.100 -0.087 0.000 1.125 64 Y CB -0.749 37.630 38.460 -0.135 0.000 0.975 64 Y HN 0.358 nan 8.280 nan 0.000 0.492 65 N N -0.377 118.026 118.700 -0.495 0.000 2.149 65 N HA -0.229 4.511 4.740 0.000 0.000 0.188 65 N C 1.932 177.272 175.510 -0.283 0.000 1.019 65 N CA 1.767 54.505 53.050 -0.522 0.000 0.857 65 N CB -0.763 37.472 38.487 -0.420 0.000 0.997 65 N HN 0.498 nan 8.380 nan 0.000 0.426 66 F N 1.897 121.685 119.950 -0.270 0.000 2.186 66 F HA 0.013 4.540 4.527 0.000 0.000 0.299 66 F C 2.122 177.835 175.800 -0.145 0.000 1.090 66 F CA 0.748 58.632 58.000 -0.193 0.000 1.307 66 F CB -0.256 38.627 39.000 -0.195 0.000 1.019 66 F HN -0.103 nan 8.300 nan 0.000 0.489 67 L N 0.327 121.492 121.223 -0.097 0.000 2.056 67 L HA -0.213 4.127 4.340 0.000 0.000 0.207 67 L C 2.130 178.834 176.870 -0.276 0.000 1.078 67 L CA 1.677 56.443 54.840 -0.124 0.000 0.749 67 L CB -0.928 41.171 42.059 0.066 0.000 0.901 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 N N -0.481 118.018 118.700 -0.335 0.000 2.091 68 N HA -0.227 4.513 4.740 0.000 0.000 0.193 68 N C 1.582 176.897 175.510 -0.325 0.000 1.021 68 N CA 1.372 54.212 53.050 -0.351 0.000 0.862 68 N CB 0.056 38.251 38.487 -0.486 0.000 1.018 68 N HN 0.364 nan 8.380 nan 0.000 0.429 69 E N -0.107 119.883 120.200 -0.350 0.000 2.230 69 E HA -0.082 4.268 4.350 0.000 0.000 0.192 69 E C 1.507 177.897 176.600 -0.350 0.000 0.987 69 E CA 0.334 56.547 56.400 -0.312 0.000 0.841 69 E CB -0.119 29.421 29.700 -0.268 0.000 0.783 69 E HN 0.353 nan 8.360 nan 0.000 0.481 70 F N 1.706 121.225 119.950 -0.719 0.000 2.163 70 F HA -0.001 4.526 4.527 0.000 0.000 0.297 70 F C 2.087 177.307 175.800 -0.966 0.000 1.094 70 F CA 0.706 58.265 58.000 -0.734 0.000 1.290 70 F CB -0.223 38.239 39.000 -0.896 0.000 1.017 70 F HN -0.145 nan 8.300 nan 0.000 0.483 71 I N -0.180 119.775 120.570 -1.024 0.000 2.315 71 I HA -0.205 3.965 4.170 0.000 0.000 0.248 71 I C 2.674 178.317 176.117 -0.789 0.000 1.117 71 I CA 1.280 61.725 61.300 -1.425 0.000 1.404 71 I CB -1.218 36.390 38.000 -0.653 0.000 1.071 71 I HN 0.253 nan 8.210 nan 0.000 0.419 72 G N 0.813 109.327 108.800 -0.477 0.000 2.450 72 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 72 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 72 G C 1.667 176.426 174.900 -0.234 0.000 1.130 72 G CA 0.426 45.361 45.100 -0.275 0.000 0.760 72 G HN 0.357 nan 8.290 nan 0.000 0.557 73 R N -0.677 119.649 120.500 -0.290 0.000 2.388 73 R HA 0.241 4.581 4.340 0.000 0.000 0.247 73 R C -0.251 176.010 176.300 -0.064 0.000 0.931 73 R CA -0.598 55.410 56.100 -0.153 0.000 1.082 73 R CB 0.076 30.309 30.300 -0.112 0.000 1.135 73 R HN 0.169 nan 8.270 nan 0.000 0.525 74 F N 1.670 121.492 119.950 -0.214 0.000 2.403 74 F HA 0.278 4.806 4.527 0.000 0.000 0.320 74 F C -1.520 174.198 175.800 -0.136 0.000 1.176 74 F CA -3.259 54.608 58.000 -0.221 0.000 1.206 74 F CB -0.259 38.608 39.000 -0.221 0.000 1.235 74 F HN -0.178 nan 8.300 nan 0.000 0.565 75 P HA 0.023 nan 4.420 nan 0.000 0.269 75 P C 0.607 177.918 177.300 0.017 0.000 1.217 75 P CA 0.028 63.134 63.100 0.009 0.000 0.783 75 P CB 0.612 32.287 31.700 -0.042 0.000 0.898 76 E N 1.965 122.166 120.200 0.001 0.000 2.070 76 E HA -0.169 4.181 4.350 0.000 0.000 0.197 76 E C -0.637 175.962 176.600 -0.002 0.000 1.004 76 E CA 2.124 58.525 56.400 0.001 0.000 0.805 76 E CB -2.281 27.415 29.700 -0.006 0.000 0.744 76 E HN 0.471 nan 8.360 nan 0.000 0.451 77 P HA -0.153 nan 4.420 nan 0.000 0.212 77 P C 1.621 178.910 177.300 -0.018 0.000 1.178 77 P CA 0.901 63.987 63.100 -0.022 0.000 0.915 77 P CB -0.068 31.609 31.700 -0.037 0.000 0.788 78 L N -0.476 120.728 121.223 -0.032 0.000 1.990 78 L HA -0.205 4.136 4.340 0.000 0.000 0.213 78 L C 2.500 179.412 176.870 0.070 0.000 1.072 78 L CA 1.933 56.763 54.840 -0.017 0.000 0.755 78 L CB -1.350 40.633 42.059 -0.126 0.000 0.889 78 L HN -0.041 nan 8.230 nan 0.000 0.432 79 R N -0.711 119.852 120.500 0.105 0.000 2.127 79 R HA -0.084 4.256 4.340 0.000 0.000 0.238 79 R C 2.019 178.339 176.300 0.033 0.000 1.134 79 R CA 1.242 57.391 56.100 0.081 0.000 0.975 79 R CB -0.760 29.564 30.300 0.040 0.000 0.865 79 R HN 0.361 nan 8.270 nan 0.000 0.447 80 A N 0.999 123.830 122.820 0.018 0.000 2.169 80 A HA -0.063 4.257 4.320 0.000 0.000 0.212 80 A C 0.358 177.943 177.584 0.002 0.000 1.153 80 A CA 0.705 52.746 52.037 0.006 0.000 0.756 80 A CB 0.256 19.255 19.000 -0.001 0.000 0.813 80 A HN 0.202 nan 8.150 nan 0.000 0.471 81 D N -0.821 119.581 120.400 0.003 0.000 2.586 81 D HA 0.241 4.881 4.640 0.000 0.000 0.254 81 D C 0.367 176.665 176.300 -0.003 0.000 1.248 81 D CA -0.340 53.655 54.000 -0.008 0.000 0.843 81 D CB -0.259 40.530 40.800 -0.017 0.000 1.332 81 D HN 0.091 nan 8.370 nan 0.000 0.523 82 L N 1.467 122.697 121.223 0.013 0.000 2.549 82 L HA 0.007 4.347 4.340 0.000 0.000 0.229 82 L C 1.409 178.281 176.870 0.002 0.000 1.158 82 L CA 0.464 55.324 54.840 0.033 0.000 0.842 82 L CB -0.204 41.889 42.059 0.057 0.000 0.952 82 L HN 0.265 nan 8.230 nan 0.000 0.452 83 N N -0.309 118.375 118.700 -0.027 0.000 2.520 83 N HA -0.100 4.640 4.740 0.000 0.000 0.185 83 N C 1.719 177.207 175.510 -0.038 0.000 1.068 83 N CA 0.481 53.503 53.050 -0.047 0.000 0.911 83 N CB 0.045 38.494 38.487 -0.063 0.000 0.961 83 N HN 0.295 nan 8.380 nan 0.000 0.446 84 L N 0.211 121.413 121.223 -0.036 0.000 2.362 84 L HA 0.001 4.341 4.340 0.000 0.000 0.219 84 L C 0.169 177.011 176.870 -0.048 0.000 1.134 84 L CA 0.420 55.232 54.840 -0.046 0.000 0.807 84 L CB -0.137 41.886 42.059 -0.061 0.000 0.927 84 L HN 0.157 nan 8.230 nan 0.000 0.447 85 I N 0.200 120.751 120.570 -0.031 0.000 2.379 85 I HA -0.024 4.146 4.170 0.000 0.000 0.290 85 I C 0.937 177.048 176.117 -0.009 0.000 1.063 85 I CA 0.335 61.623 61.300 -0.020 0.000 1.351 85 I CB 0.866 38.878 38.000 0.021 0.000 1.410 85 I HN 0.100 nan 8.210 nan 0.000 0.505 86 E N 4.158 124.347 120.200 -0.019 0.000 2.474 86 E HA 0.090 4.440 4.350 0.000 0.000 0.195 86 E C -0.115 176.481 176.600 -0.006 0.000 1.039 86 E CA 0.100 56.492 56.400 -0.014 0.000 0.881 86 E CB 0.520 30.206 29.700 -0.023 0.000 0.970 86 E HN 0.518 nan 8.360 nan 0.000 0.486 87 E N -0.357 119.841 120.200 -0.005 0.000 2.388 87 E HA 0.236 4.586 4.350 0.000 0.000 0.282 87 E C -2.016 174.576 176.600 -0.014 0.000 1.026 87 E CA -0.556 55.836 56.400 -0.013 0.000 0.820 87 E CB 1.701 31.375 29.700 -0.043 0.000 1.226 87 E HN -0.137 nan 8.360 nan 0.000 0.432 88 V N 2.211 122.099 119.914 -0.043 0.000 2.483 88 V HA 0.872 4.992 4.120 0.000 0.000 0.297 88 V C -0.662 175.237 176.094 -0.324 0.000 1.027 88 V CA -0.296 61.956 62.300 -0.080 0.000 0.855 88 V CB 1.462 33.331 31.823 0.077 0.000 0.995 88 V HN 0.796 nan 8.190 nan 0.000 0.424 89 A N 3.766 126.426 122.820 -0.267 0.000 2.304 89 A HA 0.701 5.022 4.320 0.000 0.000 0.314 89 A C -0.556 176.857 177.584 -0.284 0.000 1.187 89 A CA -0.403 51.439 52.037 -0.325 0.000 0.810 89 A CB 1.133 20.014 19.000 -0.197 0.000 1.183 89 A HN 0.939 nan 8.150 nan 0.000 0.487 90 C N 3.104 122.190 119.300 -0.357 0.000 2.340 90 C HA 0.761 5.221 4.460 0.000 0.000 0.323 90 C C 0.841 175.805 174.990 -0.043 0.000 1.260 90 C CA 0.056 58.988 59.018 -0.143 0.000 1.464 90 C CB -0.035 27.697 27.740 -0.013 0.000 2.156 90 C HN 1.119 nan 8.230 nan 0.000 0.476 91 G N 4.821 113.599 108.800 -0.036 0.000 2.432 91 G HA2 0.463 4.424 3.960 0.000 0.000 0.257 91 G HA3 0.463 4.424 3.960 0.000 0.000 0.257 91 G C -0.658 174.263 174.900 0.035 0.000 1.238 91 G CA 0.012 45.112 45.100 -0.000 0.000 0.838 91 G HN 0.982 nan 8.290 nan 0.000 0.547 92 N N 1.055 119.794 118.700 0.065 0.000 2.710 92 N HA 0.122 4.862 4.740 0.000 0.000 0.257 92 N C -0.246 175.303 175.510 0.065 0.000 1.140 92 N CA -0.602 52.500 53.050 0.087 0.000 0.953 92 N CB 2.066 40.672 38.487 0.199 0.000 1.664 92 N HN 0.124 nan 8.380 nan 0.000 0.497 93 V N 2.606 122.548 119.914 0.047 0.000 3.151 93 V HA 0.164 4.284 4.120 0.000 0.000 0.241 93 V C 1.784 177.896 176.094 0.030 0.000 1.173 93 V CA 0.535 62.856 62.300 0.034 0.000 1.154 93 V CB 0.130 31.964 31.823 0.018 0.000 0.898 93 V HN 0.614 nan 8.190 nan 0.000 0.473 94 L N -0.115 121.127 121.223 0.031 0.000 2.554 94 L HA 0.258 4.598 4.340 0.000 0.000 0.225 94 L C 0.522 177.403 176.870 0.018 0.000 1.104 94 L CA 0.032 54.886 54.840 0.023 0.000 0.866 94 L CB -0.241 41.836 42.059 0.030 0.000 1.047 94 L HN 0.301 nan 8.230 nan 0.000 0.468 95 N N -0.079 118.636 118.700 0.024 0.000 2.399 95 N HA 0.146 4.886 4.740 0.000 0.000 0.250 95 N C -0.256 175.246 175.510 -0.013 0.000 1.272 95 N CA -0.304 52.747 53.050 0.001 0.000 0.928 95 N CB 0.848 39.319 38.487 -0.026 0.000 1.158 95 N HN -0.271 nan 8.380 nan 0.000 0.463 96 V N 0.757 120.656 119.914 -0.025 0.000 2.655 96 V HA 0.216 4.336 4.120 0.000 0.000 0.300 96 V C 1.454 177.531 176.094 -0.029 0.000 1.044 96 V CA 1.085 63.371 62.300 -0.023 0.000 1.095 96 V CB 0.346 32.154 31.823 -0.025 0.000 0.952 96 V HN 0.945 nan 8.190 nan 0.000 0.485 97 G N 4.092 112.884 108.800 -0.012 0.000 2.180 97 G HA2 -0.035 3.925 3.960 0.000 0.000 0.263 97 G HA3 -0.035 3.925 3.960 0.000 0.000 0.263 97 G C 0.858 175.764 174.900 0.011 0.000 0.989 97 G CA 0.552 45.651 45.100 -0.003 0.000 0.692 97 G HN 2.522 nan 8.290 nan 0.000 0.526 98 A N -1.727 121.100 122.820 0.012 0.000 2.860 98 A HA 0.375 4.695 4.320 0.000 0.000 0.267 98 A C 2.448 180.049 177.584 0.029 0.000 1.421 98 A CA 1.395 53.456 52.037 0.041 0.000 0.831 98 A CB -1.524 17.513 19.000 0.062 0.000 1.041 98 A HN 2.794 nan 8.150 nan 0.000 0.623 99 G N -2.723 106.017 108.800 -0.100 0.000 2.179 99 G HA2 0.056 4.016 3.960 0.000 0.000 0.257 99 G HA3 0.056 4.016 3.960 0.000 0.000 0.257 99 G C 1.475 176.148 174.900 -0.379 0.000 1.010 99 G CA 1.320 46.177 45.100 -0.405 0.000 0.736 99 G HN 2.368 nan 8.290 nan 0.000 0.513 100 A N -0.616 122.163 122.820 -0.068 0.000 1.892 100 A HA 0.004 4.324 4.320 0.000 0.000 0.218 100 A C 2.534 179.993 177.584 -0.209 0.000 1.188 100 A CA 2.888 54.948 52.037 0.039 0.000 0.631 100 A CB -0.954 18.140 19.000 0.157 0.000 0.822 100 A HN 0.847 nan 8.150 nan 0.000 0.447 101 T N 0.541 114.993 114.554 -0.170 0.000 2.622 101 T HA -0.175 4.175 4.350 0.000 0.000 0.266 101 T C 1.939 176.506 174.700 -0.223 0.000 1.047 101 T CA 1.712 63.706 62.100 -0.176 0.000 1.159 101 T CB -0.375 68.423 68.868 -0.117 0.000 0.863 101 T HN 0.827 nan 8.240 nan 0.000 0.422 102 E N 1.243 121.306 120.200 -0.228 0.000 2.204 102 E HA -0.194 4.157 4.350 0.000 0.000 0.194 102 E C 1.664 178.206 176.600 -0.096 0.000 0.989 102 E CA 1.383 57.684 56.400 -0.166 0.000 0.824 102 E CB -0.646 28.972 29.700 -0.136 0.000 0.756 102 E HN 0.732 nan 8.360 nan 0.000 0.477 103 H N 0.263 119.211 119.070 -0.203 0.000 2.436 103 H HA 0.057 4.614 4.556 0.000 0.000 0.294 103 H C 2.334 177.348 175.328 -0.522 0.000 1.048 103 H CA 0.987 56.909 56.048 -0.210 0.000 1.353 103 H CB 0.197 29.977 29.762 0.030 0.000 1.414 103 H HN 0.075 nan 8.280 nan 0.000 0.536 104 R N 1.951 121.911 120.500 -0.900 0.000 2.073 104 R HA -0.063 4.277 4.340 0.000 0.000 0.234 104 R C 2.315 178.439 176.300 -0.294 0.000 1.134 104 R CA 1.561 57.132 56.100 -0.881 0.000 0.952 104 R CB -0.773 29.088 30.300 -0.732 0.000 0.850 104 R HN 0.218 nan 8.270 nan 0.000 0.433 105 A N 0.654 123.344 122.820 -0.218 0.000 1.908 105 A HA -0.089 4.231 4.320 0.000 0.000 0.218 105 A C 2.474 180.009 177.584 -0.080 0.000 1.181 105 A CA 2.075 54.041 52.037 -0.117 0.000 0.627 105 A CB -1.237 17.700 19.000 -0.105 0.000 0.818 105 A HN 0.579 nan 8.150 nan 0.000 0.445 106 A N -1.389 121.407 122.820 -0.041 0.000 1.969 106 A HA -0.129 4.191 4.320 0.000 0.000 0.218 106 A C 2.280 179.918 177.584 0.090 0.000 1.169 106 A CA 1.590 53.641 52.037 0.024 0.000 0.635 106 A CB -1.162 17.904 19.000 0.109 0.000 0.810 106 A HN 0.600 nan 8.150 nan 0.000 0.445 107 C N -0.848 118.495 119.300 0.072 0.000 2.440 107 C HA -0.007 4.453 4.460 0.000 0.000 0.278 107 C C 2.628 177.680 174.990 0.104 0.000 1.295 107 C CA 0.865 59.962 59.018 0.132 0.000 1.738 107 C CB -1.434 26.407 27.740 0.169 0.000 1.987 107 C HN 0.637 nan 8.230 nan 0.000 0.492 108 L N 1.073 122.327 121.223 0.051 0.000 1.989 108 L HA -0.199 4.141 4.340 0.000 0.000 0.211 108 L C 2.917 179.811 176.870 0.039 0.000 1.071 108 L CA 1.801 56.669 54.840 0.047 0.000 0.749 108 L CB -0.877 41.195 42.059 0.021 0.000 0.890 108 L HN 0.336 nan 8.230 nan 0.000 0.431 109 A N -1.155 121.658 122.820 -0.010 0.000 1.948 109 A HA -0.246 4.074 4.320 0.000 0.000 0.220 109 A C 2.457 180.116 177.584 0.125 0.000 1.177 109 A CA 2.243 54.236 52.037 -0.074 0.000 0.636 109 A CB -0.685 18.066 19.000 -0.415 0.000 0.815 109 A HN 0.358 nan 8.150 nan 0.000 0.449 110 S N -2.369 113.480 115.700 0.249 0.000 2.515 110 S HA 0.270 4.740 4.470 0.000 0.000 0.231 110 S C 1.442 176.109 174.600 0.112 0.000 0.987 110 S CA 1.357 59.709 58.200 0.254 0.000 0.936 110 S CB -0.129 63.185 63.200 0.190 0.000 0.766 110 S HN 1.651 nan 8.310 nan 0.000 0.528 111 G N 0.509 109.366 108.800 0.094 0.000 2.201 111 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 111 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 111 G C 0.142 175.075 174.900 0.056 0.000 0.994 111 G CA -0.241 44.895 45.100 0.059 0.000 0.644 111 G HN 0.463 nan 8.290 nan 0.000 0.508 112 I N 3.752 124.369 120.570 0.078 0.000 2.505 112 I HA 0.237 4.407 4.170 0.000 0.000 0.287 112 I C -1.421 174.727 176.117 0.052 0.000 1.104 112 I CA -1.817 59.531 61.300 0.079 0.000 1.387 112 I CB 0.857 38.930 38.000 0.123 0.000 1.404 112 I HN -0.038 nan 8.210 nan 0.000 0.528 113 P HA -0.072 nan 4.420 nan 0.000 0.269 113 P C 0.224 177.482 177.300 -0.070 0.000 1.215 113 P CA -0.018 63.034 63.100 -0.080 0.000 0.780 113 P CB 0.214 31.791 31.700 -0.204 0.000 0.898 114 Y N 0.183 120.503 120.300 0.034 0.000 2.315 114 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 114 Y C 1.987 177.910 175.900 0.039 0.000 1.154 114 Y CA 1.559 59.678 58.100 0.031 0.000 1.229 114 Y CB -2.109 36.361 38.460 0.018 0.000 0.980 114 Y HN 0.315 nan 8.280 nan 0.000 0.540 115 S N -1.121 114.314 115.700 -0.442 0.000 2.507 115 S HA -0.017 4.453 4.470 0.000 0.000 0.235 115 S C 0.723 175.292 174.600 -0.052 0.000 0.988 115 S CA 0.456 58.526 58.200 -0.217 0.000 0.944 115 S CB -0.919 62.073 63.200 -0.347 0.000 0.762 115 S HN 0.382 nan 8.310 nan 0.000 0.526 116 T N 5.083 119.624 114.554 -0.021 0.000 2.743 116 T HA 0.474 4.825 4.350 0.000 0.000 0.293 116 T C -2.506 172.251 174.700 0.095 0.000 0.945 116 T CA -1.317 60.803 62.100 0.033 0.000 1.030 116 T CB 1.361 70.258 68.868 0.048 0.000 0.912 116 T HN 0.257 nan 8.240 nan 0.000 0.483 117 P HA 0.469 nan 4.420 nan 0.000 0.274 117 P C -1.028 176.387 177.300 0.193 0.000 1.256 117 P CA -0.579 62.600 63.100 0.133 0.000 0.795 117 P CB 0.551 32.300 31.700 0.082 0.000 1.038 118 F N 0.082 120.056 119.950 0.040 0.000 2.591 118 F HA 0.575 5.102 4.527 0.000 0.000 0.309 118 F C -1.730 174.092 175.800 0.036 0.000 1.098 118 F CA -0.897 57.129 58.000 0.045 0.000 0.937 118 F CB 1.739 40.774 39.000 0.058 0.000 1.250 118 F HN 0.157 nan 8.300 nan 0.000 0.447 119 V N 5.122 124.685 119.914 -0.585 0.000 2.760 119 V HA 0.896 5.016 4.120 0.000 0.000 0.309 119 V C -1.263 174.584 176.094 -0.411 0.000 1.077 119 V CA -0.251 61.892 62.300 -0.263 0.000 0.910 119 V CB 1.643 33.377 31.823 -0.149 0.000 1.008 119 V HN 1.184 nan 8.190 nan 0.000 0.424 120 A N 6.745 129.544 122.820 -0.034 0.000 2.306 120 A HA 0.929 5.249 4.320 0.000 0.000 0.314 120 A C -1.146 176.441 177.584 0.005 0.000 1.164 120 A CA -0.491 51.574 52.037 0.048 0.000 0.822 120 A CB 0.939 20.077 19.000 0.230 0.000 1.130 120 A HN 0.885 nan 8.150 nan 0.000 0.496 121 L N 1.799 123.020 121.223 -0.003 0.000 2.381 121 L HA 0.522 4.862 4.340 0.000 0.000 0.268 121 L C -0.327 176.557 176.870 0.024 0.000 0.997 121 L CA -0.571 54.268 54.840 -0.002 0.000 0.818 121 L CB 2.289 44.328 42.059 -0.034 0.000 1.310 121 L HN 0.714 nan 8.230 nan 0.000 0.416 122 N N 1.818 120.535 118.700 0.029 0.000 2.576 122 N HA 0.304 5.044 4.740 0.000 0.000 0.269 122 N C -0.952 174.585 175.510 0.045 0.000 1.058 122 N CA -0.482 52.592 53.050 0.039 0.000 0.860 122 N CB 1.321 39.831 38.487 0.039 0.000 1.249 122 N HN 0.596 nan 8.380 nan 0.000 0.525 123 R N 3.173 123.708 120.500 0.057 0.000 2.903 123 R HA 0.163 4.503 4.340 0.000 0.000 0.363 123 R C -0.100 176.251 176.300 0.085 0.000 1.161 123 R CA -0.214 55.931 56.100 0.076 0.000 1.109 123 R CB -0.232 30.129 30.300 0.102 0.000 1.399 123 R HN 0.606 nan 8.270 nan 0.000 0.587 124 Q N -0.999 118.842 119.800 0.070 0.000 1.669 124 Q HA -0.334 4.006 4.340 0.000 0.000 0.383 124 Q C 1.225 177.279 176.000 0.090 0.000 0.879 124 Q CA 2.089 57.936 55.803 0.073 0.000 0.787 124 Q CB -1.572 27.214 28.738 0.079 0.000 3.896 124 Q HN 0.610 nan 8.270 nan 0.000 0.687 125 C N 0.799 120.174 119.300 0.125 0.000 2.422 125 C HA -0.063 4.397 4.460 0.000 0.000 0.286 125 C C 2.333 177.434 174.990 0.185 0.000 1.412 125 C CA 1.067 60.206 59.018 0.201 0.000 1.786 125 C CB -1.457 26.458 27.740 0.292 0.000 1.835 125 C HN 0.658 nan 8.230 nan 0.000 0.533 126 S N 0.243 116.033 115.700 0.149 0.000 2.597 126 S HA 0.059 4.530 4.470 0.000 0.000 0.224 126 S C 1.293 175.979 174.600 0.143 0.000 0.955 126 S CA 0.422 58.720 58.200 0.163 0.000 0.933 126 S CB -0.363 62.958 63.200 0.201 0.000 0.788 126 S HN 0.527 nan 8.310 nan 0.000 0.488 127 S N 2.319 118.080 115.700 0.102 0.000 2.372 127 S HA -0.116 4.354 4.470 0.000 0.000 0.227 127 S C 2.082 176.705 174.600 0.038 0.000 1.044 127 S CA 1.731 59.968 58.200 0.062 0.000 1.050 127 S CB -1.130 62.096 63.200 0.044 0.000 0.901 127 S HN 0.779 nan 8.310 nan 0.000 0.447 128 G N 0.822 109.645 108.800 0.039 0.000 2.422 128 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 128 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 128 G C 1.344 176.267 174.900 0.040 0.000 1.140 128 G CA 0.724 45.831 45.100 0.011 0.000 0.775 128 G HN 0.437 nan 8.290 nan 0.000 0.545 129 L N 0.177 121.464 121.223 0.107 0.000 2.270 129 L HA 0.226 4.566 4.340 0.000 0.000 0.210 129 L C 2.728 179.631 176.870 0.055 0.000 1.104 129 L CA 1.648 56.596 54.840 0.180 0.000 0.804 129 L CB -0.459 41.803 42.059 0.338 0.000 0.937 129 L HN 0.080 nan 8.230 nan 0.000 0.450 130 T N -0.375 114.193 114.554 0.023 0.000 2.867 130 T HA -0.092 4.258 4.350 0.000 0.000 0.268 130 T C 1.867 176.439 174.700 -0.212 0.000 1.057 130 T CA 1.146 63.140 62.100 -0.176 0.000 1.136 130 T CB -0.213 68.654 68.868 -0.001 0.000 0.874 130 T HN 0.506 nan 8.240 nan 0.000 0.466 131 A N 0.687 123.442 122.820 -0.109 0.000 1.969 131 A HA -0.023 4.297 4.320 0.000 0.000 0.218 131 A C 2.504 180.006 177.584 -0.136 0.000 1.169 131 A CA 1.151 53.117 52.037 -0.119 0.000 0.635 131 A CB -0.807 18.141 19.000 -0.086 0.000 0.810 131 A HN 0.375 nan 8.150 nan 0.000 0.445 132 V N 1.024 120.880 119.914 -0.098 0.000 2.307 132 V HA -0.286 3.835 4.120 0.000 0.000 0.245 132 V C 2.457 178.409 176.094 -0.236 0.000 1.045 132 V CA 2.140 64.394 62.300 -0.077 0.000 1.024 132 V CB -0.995 30.904 31.823 0.126 0.000 0.651 132 V HN 0.809 nan 8.190 nan 0.000 0.449 133 N N 0.082 118.574 118.700 -0.346 0.000 2.104 133 N HA -0.275 4.466 4.740 0.000 0.000 0.190 133 N C 1.732 177.034 175.510 -0.347 0.000 1.024 133 N CA 1.911 54.684 53.050 -0.462 0.000 0.853 133 N CB -0.076 37.737 38.487 -1.123 0.000 1.008 133 N HN 0.629 nan 8.380 nan 0.000 0.424 134 D N 0.150 120.377 120.400 -0.290 0.000 2.097 134 D HA -0.117 4.524 4.640 0.000 0.000 0.195 134 D C 2.066 178.256 176.300 -0.183 0.000 0.989 134 D CA 0.986 54.867 54.000 -0.199 0.000 0.827 134 D CB 0.060 40.761 40.800 -0.165 0.000 0.966 134 D HN 0.201 nan 8.370 nan 0.000 0.456 135 I N 0.851 121.304 120.570 -0.195 0.000 2.252 135 I HA -0.115 4.055 4.170 0.000 0.000 0.245 135 I C 2.504 178.488 176.117 -0.221 0.000 1.102 135 I CA 1.032 62.229 61.300 -0.172 0.000 1.385 135 I CB -1.547 36.367 38.000 -0.142 0.000 1.064 135 I HN 0.077 nan 8.210 nan 0.000 0.414 136 A N 1.268 123.873 122.820 -0.359 0.000 1.902 136 A HA -0.221 4.099 4.320 0.000 0.000 0.217 136 A C 2.075 179.498 177.584 -0.269 0.000 1.181 136 A CA 1.908 53.653 52.037 -0.487 0.000 0.623 136 A CB -0.704 17.564 19.000 -1.221 0.000 0.818 136 A HN 0.407 nan 8.150 nan 0.000 0.443 137 N N -0.092 118.486 118.700 -0.203 0.000 2.188 137 N HA -0.102 4.638 4.740 0.000 0.000 0.184 137 N C 1.579 177.041 175.510 -0.081 0.000 1.018 137 N CA 1.453 54.445 53.050 -0.096 0.000 0.858 137 N CB -0.311 38.136 38.487 -0.066 0.000 0.989 137 N HN 0.576 nan 8.380 nan 0.000 0.426 138 K N 0.395 120.737 120.400 -0.097 0.000 2.097 138 K HA 0.060 4.380 4.320 0.000 0.000 0.205 138 K C 1.953 178.514 176.600 -0.066 0.000 1.050 138 K CA 0.727 56.971 56.287 -0.072 0.000 0.938 138 K CB -0.010 32.445 32.500 -0.074 0.000 0.718 138 K HN 0.151 nan 8.250 nan 0.000 0.442 139 I N 0.938 121.457 120.570 -0.085 0.000 2.286 139 I HA -0.241 3.929 4.170 0.000 0.000 0.245 139 I C 1.894 177.980 176.117 -0.051 0.000 1.104 139 I CA 1.177 62.436 61.300 -0.069 0.000 1.397 139 I CB -0.069 37.879 38.000 -0.086 0.000 1.072 139 I HN 0.058 nan 8.210 nan 0.000 0.417 140 K N 0.395 120.763 120.400 -0.053 0.000 2.211 140 K HA -0.138 4.182 4.320 0.000 0.000 0.204 140 K C 1.705 178.296 176.600 -0.015 0.000 1.047 140 K CA 1.491 57.765 56.287 -0.021 0.000 0.935 140 K CB -0.106 32.393 32.500 -0.001 0.000 0.728 140 K HN 0.372 nan 8.250 nan 0.000 0.452 141 V N -3.399 116.502 119.914 -0.021 0.000 3.649 141 V HA 0.348 4.468 4.120 0.000 0.000 0.275 141 V C 0.995 177.079 176.094 -0.016 0.000 1.281 141 V CA 0.483 62.774 62.300 -0.014 0.000 1.143 141 V CB -0.228 31.587 31.823 -0.014 0.000 0.892 141 V HN 0.382 nan 8.190 nan 0.000 0.441 142 G N 0.564 109.352 108.800 -0.020 0.000 2.179 142 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 142 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 142 G C 0.819 175.707 174.900 -0.021 0.000 0.977 142 G CA 0.839 45.928 45.100 -0.019 0.000 0.641 142 G HN 0.632 nan 8.290 nan 0.000 0.533 143 Q N -0.003 119.783 119.800 -0.024 0.000 2.167 143 Q HA 0.260 4.600 4.340 0.000 0.000 0.202 143 Q C 1.496 177.481 176.000 -0.026 0.000 0.970 143 Q CA 1.503 57.292 55.803 -0.023 0.000 0.855 143 Q CB -0.057 28.665 28.738 -0.026 0.000 0.911 143 Q HN 1.066 nan 8.270 nan 0.000 0.438 144 I N -5.065 115.485 120.570 -0.034 0.000 3.279 144 I HA 0.387 4.557 4.170 0.000 0.000 0.315 144 I C -0.901 175.192 176.117 -0.040 0.000 1.225 144 I CA -1.006 60.273 61.300 -0.036 0.000 0.947 144 I CB 1.795 39.770 38.000 -0.041 0.000 1.293 144 I HN -0.312 nan 8.210 nan 0.000 0.468 145 D N 1.265 121.640 120.400 -0.041 0.000 2.469 145 D HA 0.452 5.092 4.640 0.000 0.000 0.240 145 D C 0.066 176.333 176.300 -0.055 0.000 1.087 145 D CA 0.946 54.920 54.000 -0.044 0.000 0.876 145 D CB 1.509 42.285 40.800 -0.040 0.000 1.160 145 D HN 0.382 nan 8.370 nan 0.000 0.497 146 I N 0.429 120.964 120.570 -0.059 0.000 2.569 146 I HA 0.557 4.727 4.170 0.000 0.000 0.290 146 I C -0.314 175.766 176.117 -0.062 0.000 1.088 146 I CA -0.753 60.504 61.300 -0.072 0.000 1.047 146 I CB 2.586 40.534 38.000 -0.088 0.000 1.237 146 I HN -0.146 nan 8.210 nan 0.000 0.421 147 G N 4.965 113.728 108.800 -0.061 0.000 2.690 147 G HA2 0.688 4.648 3.960 0.000 0.000 0.293 147 G HA3 0.688 4.648 3.960 0.000 0.000 0.293 147 G C -2.295 172.596 174.900 -0.016 0.000 1.399 147 G CA -0.548 44.527 45.100 -0.042 0.000 0.890 147 G HN 0.338 nan 8.290 nan 0.000 0.485 148 L N 1.155 122.390 121.223 0.020 0.000 2.333 148 L HA 0.853 5.193 4.340 0.000 0.000 0.280 148 L C 0.205 177.102 176.870 0.045 0.000 1.004 148 L CA -0.743 54.151 54.840 0.089 0.000 0.820 148 L CB 1.382 43.543 42.059 0.170 0.000 1.247 148 L HN 0.846 nan 8.230 nan 0.000 0.416 149 A N 6.268 129.118 122.820 0.049 0.000 2.317 149 A HA 0.845 5.165 4.320 0.000 0.000 0.327 149 A C -1.099 176.482 177.584 -0.004 0.000 1.178 149 A CA -0.481 51.549 52.037 -0.010 0.000 0.817 149 A CB 0.619 19.610 19.000 -0.015 0.000 1.189 149 A HN 0.737 nan 8.150 nan 0.000 0.489 150 L N 1.218 122.410 121.223 -0.052 0.000 2.327 150 L HA 0.871 5.212 4.340 0.000 0.000 0.258 150 L C 0.296 177.092 176.870 -0.123 0.000 1.024 150 L CA -0.843 53.938 54.840 -0.100 0.000 0.825 150 L CB 2.766 44.783 42.059 -0.070 0.000 1.386 150 L HN 0.835 nan 8.230 nan 0.000 0.417 151 G N 0.287 108.974 108.800 -0.190 0.000 2.741 151 G HA2 0.584 4.545 3.960 0.000 0.000 0.293 151 G HA3 0.584 4.545 3.960 0.000 0.000 0.293 151 G C -2.217 172.551 174.900 -0.221 0.000 1.457 151 G CA -0.406 44.602 45.100 -0.154 0.000 1.098 151 G HN 0.387 nan 8.290 nan 0.000 0.536 152 V N 1.125 120.933 119.914 -0.176 0.000 2.932 152 V HA 0.920 5.040 4.120 0.000 0.000 0.307 152 V C -1.796 174.233 176.094 -0.109 0.000 1.147 152 V CA -0.794 61.377 62.300 -0.214 0.000 0.951 152 V CB 2.381 34.002 31.823 -0.337 0.000 1.031 152 V HN 0.935 nan 8.190 nan 0.000 0.426 153 E N 2.814 122.954 120.200 -0.099 0.000 2.343 153 E HA 0.503 4.853 4.350 0.000 0.000 0.286 153 E C -1.528 175.042 176.600 -0.049 0.000 0.915 153 E CA -0.059 56.313 56.400 -0.045 0.000 0.784 153 E CB 2.203 31.873 29.700 -0.050 0.000 1.251 153 E HN 0.731 nan 8.360 nan 0.000 0.407 154 S N 5.569 121.255 115.700 -0.023 0.000 2.457 154 S HA 0.257 4.727 4.470 0.000 0.000 0.216 154 S C 0.811 175.381 174.600 -0.049 0.000 1.392 154 S CA -0.405 57.772 58.200 -0.037 0.000 1.102 154 S CB 0.017 63.205 63.200 -0.019 0.000 1.114 154 S HN 0.727 nan 8.310 nan 0.000 0.484 155 M N 1.670 121.227 119.600 -0.072 0.000 2.374 155 M HA -0.056 4.424 4.480 0.000 0.000 0.264 155 M C 1.939 178.114 176.300 -0.209 0.000 1.067 155 M CA 1.122 56.389 55.300 -0.055 0.000 1.103 155 M CB -0.588 31.989 32.600 -0.037 0.000 1.402 155 M HN 0.505 nan 8.290 nan 0.000 0.444 156 T N 0.552 114.855 114.554 -0.418 0.000 2.812 156 T HA -0.044 4.306 4.350 0.000 0.000 0.264 156 T C 1.500 176.003 174.700 -0.330 0.000 1.042 156 T CA 1.082 62.679 62.100 -0.838 0.000 1.140 156 T CB -0.140 68.391 68.868 -0.561 0.000 0.870 156 T HN 0.379 nan 8.240 nan 0.000 0.445 157 N N 1.183 119.808 118.700 -0.124 0.000 2.280 157 N HA 0.131 4.871 4.740 0.000 0.000 0.192 157 N C 0.683 176.223 175.510 0.051 0.000 1.109 157 N CA 0.246 53.292 53.050 -0.007 0.000 0.855 157 N CB 0.288 38.770 38.487 -0.009 0.000 0.974 157 N HN 0.379 nan 8.380 nan 0.000 0.482 158 N N -0.551 118.190 118.700 0.069 0.000 2.118 158 N HA -0.019 4.722 4.740 0.000 0.000 0.226 158 N C 0.955 176.533 175.510 0.113 0.000 1.305 158 N CA -0.138 52.957 53.050 0.075 0.000 0.890 158 N CB 0.472 38.987 38.487 0.047 0.000 1.118 158 N HN 0.234 nan 8.380 nan 0.000 0.511 159 Y N 3.644 123.984 120.300 0.065 0.000 2.274 159 Y HA -0.155 4.396 4.550 0.000 0.000 0.290 159 Y C 2.285 178.254 175.900 0.114 0.000 1.145 159 Y CA 1.714 59.888 58.100 0.123 0.000 1.203 159 Y CB 0.110 38.737 38.460 0.278 0.000 0.984 159 Y HN -0.039 nan 8.280 nan 0.000 0.533 160 K N -0.376 120.120 120.400 0.159 0.000 2.360 160 K HA -0.152 4.169 4.320 0.000 0.000 0.201 160 K C 1.083 177.645 176.600 -0.064 0.000 1.046 160 K CA 1.563 57.872 56.287 0.038 0.000 0.945 160 K CB -0.343 32.250 32.500 0.155 0.000 0.750 160 K HN 0.271 nan 8.250 nan 0.000 0.464 161 N N 0.982 119.649 118.700 -0.056 0.000 2.457 161 N HA -0.010 4.730 4.740 0.000 0.000 0.180 161 N C -0.159 175.302 175.510 -0.081 0.000 1.050 161 N CA 0.414 53.434 53.050 -0.050 0.000 0.906 161 N CB 0.172 38.645 38.487 -0.023 0.000 0.968 161 N HN -0.005 nan 8.380 nan 0.000 0.445 162 V N 2.229 122.055 119.914 -0.147 0.000 2.432 162 V HA 0.101 4.222 4.120 0.000 0.000 0.275 162 V C 0.441 176.442 176.094 -0.155 0.000 1.043 162 V CA -0.986 61.232 62.300 -0.138 0.000 0.925 162 V CB 1.189 32.917 31.823 -0.157 0.000 0.985 162 V HN 0.167 nan 8.190 nan 0.000 0.466 163 N N 7.902 126.550 118.700 -0.087 0.000 2.442 163 N HA 0.146 4.886 4.740 0.000 0.000 0.265 163 N C -1.086 174.390 175.510 -0.057 0.000 1.138 163 N CA -1.539 51.472 53.050 -0.065 0.000 0.956 163 N CB 1.841 40.307 38.487 -0.035 0.000 1.067 163 N HN 0.368 nan 8.380 nan 0.000 0.474 164 P HA -0.153 nan 4.420 nan 0.000 0.218 164 P C 1.203 178.504 177.300 0.002 0.000 1.146 164 P CA 0.625 63.714 63.100 -0.017 0.000 0.813 164 P CB 0.486 32.189 31.700 0.005 0.000 0.778 165 L N -1.398 119.823 121.223 -0.003 0.000 2.478 165 L HA 0.290 4.630 4.340 0.000 0.000 0.223 165 L C 1.387 178.257 176.870 0.001 0.000 1.140 165 L CA 1.062 55.904 54.840 0.003 0.000 0.842 165 L CB -1.521 40.539 42.059 0.001 0.000 0.953 165 L HN 0.155 nan 8.230 nan 0.000 0.452 166 G N -1.665 107.132 108.800 -0.005 0.000 2.525 166 G HA2 -0.089 3.871 3.960 0.000 0.000 0.685 166 G HA3 -0.089 3.871 3.960 0.000 0.000 0.685 166 G C 0.012 174.907 174.900 -0.007 0.000 1.285 166 G CA -0.493 44.605 45.100 -0.003 0.000 0.849 166 G HN -0.149 nan 8.290 nan 0.000 0.653 167 M N 0.820 120.416 119.600 -0.006 0.000 2.431 167 M HA 0.317 4.798 4.480 0.000 0.000 0.237 167 M C 1.029 177.328 176.300 -0.002 0.000 1.130 167 M CA 0.304 55.600 55.300 -0.007 0.000 1.002 167 M CB -0.266 32.330 32.600 -0.007 0.000 1.524 167 M HN 0.434 nan 8.290 nan 0.000 0.482 168 I N 0.021 120.590 120.570 -0.001 0.000 2.325 168 I HA 0.084 4.254 4.170 0.000 0.000 0.291 168 I C 1.274 177.391 176.117 -0.000 0.000 1.019 168 I CA -0.122 61.178 61.300 0.000 0.000 1.302 168 I CB 1.490 39.491 38.000 0.001 0.000 1.401 168 I HN 0.042 nan 8.210 nan 0.000 0.485 169 S N 3.010 118.710 115.700 -0.000 0.000 2.377 169 S HA -0.074 4.396 4.470 0.000 0.000 0.223 169 S C 1.052 175.652 174.600 -0.000 0.000 1.030 169 S CA 0.465 58.665 58.200 -0.001 0.000 0.970 169 S CB 0.108 63.307 63.200 -0.001 0.000 0.830 169 S HN 0.731 nan 8.310 nan 0.000 0.473 170 S N 1.558 117.258 115.700 0.000 0.000 2.510 170 S HA 0.109 4.580 4.470 0.000 0.000 0.279 170 S C 1.044 175.644 174.600 0.000 0.000 1.284 170 S CA -0.357 57.843 58.200 0.000 0.000 1.059 170 S CB 0.559 63.759 63.200 0.000 0.000 0.901 170 S HN 0.380 nan 8.310 nan 0.000 0.491 171 E N 2.976 123.176 120.200 -0.000 0.000 2.085 171 E HA -0.214 4.136 4.350 0.000 0.000 0.194 171 E C 1.779 178.379 176.600 -0.000 0.000 0.994 171 E CA 1.573 57.973 56.400 -0.000 0.000 0.801 171 E CB -0.091 29.609 29.700 -0.000 0.000 0.743 171 E HN 0.973 nan 8.360 nan 0.000 0.453 172 E N 0.547 120.747 120.200 -0.000 0.000 2.058 172 E HA -0.214 4.136 4.350 0.000 0.000 0.194 172 E C 2.213 178.813 176.600 -0.001 0.000 0.997 172 E CA 1.055 57.454 56.400 -0.001 0.000 0.801 172 E CB -0.097 29.603 29.700 -0.000 0.000 0.746 172 E HN 0.223 nan 8.360 nan 0.000 0.450 173 L N 0.284 121.507 121.223 -0.000 0.000 2.156 173 L HA -0.135 4.205 4.340 0.000 0.000 0.208 173 L C 2.666 179.535 176.870 -0.001 0.000 1.095 173 L CA 0.978 55.818 54.840 -0.000 0.000 0.770 173 L CB -0.213 41.846 42.059 0.000 0.000 0.914 173 L HN 0.213 nan 8.230 nan 0.000 0.439 174 Q N -0.014 119.786 119.800 -0.000 0.000 2.226 174 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 174 Q C 1.534 177.533 176.000 -0.001 0.000 0.975 174 Q CA 1.197 56.999 55.803 -0.000 0.000 0.866 174 Q CB 0.096 28.834 28.738 0.000 0.000 0.915 174 Q HN 0.448 nan 8.270 nan 0.000 0.440 175 K N 0.247 120.646 120.400 -0.002 0.000 2.358 175 K HA 0.082 4.402 4.320 0.000 0.000 0.197 175 K C 0.279 176.877 176.600 -0.004 0.000 1.025 175 K CA -0.247 56.039 56.287 -0.003 0.000 1.104 175 K CB 0.254 32.753 32.500 -0.002 0.000 0.855 175 K HN 0.113 nan 8.250 nan 0.000 0.531 176 N N 2.366 121.064 118.700 -0.003 0.000 2.492 176 N HA -0.044 4.697 4.740 0.000 0.000 0.262 176 N C 0.784 176.291 175.510 -0.006 0.000 1.202 176 N CA 0.250 53.297 53.050 -0.004 0.000 0.926 176 N CB 0.922 39.407 38.487 -0.003 0.000 1.078 176 N HN 0.087 nan 8.380 nan 0.000 0.454 177 R N 2.586 123.082 120.500 -0.007 0.000 2.120 177 R HA -0.103 4.237 4.340 0.000 0.000 0.234 177 R C 0.847 177.141 176.300 -0.011 0.000 1.123 177 R CA 1.342 57.436 56.100 -0.010 0.000 0.975 177 R CB 0.251 30.545 30.300 -0.010 0.000 0.866 177 R HN 0.633 nan 8.270 nan 0.000 0.446 178 E N -0.297 119.897 120.200 -0.009 0.000 2.099 178 E HA 0.015 4.365 4.350 0.000 0.000 0.191 178 E C 1.866 178.461 176.600 -0.007 0.000 0.962 178 E CA 0.901 57.295 56.400 -0.010 0.000 0.826 178 E CB -0.190 29.505 29.700 -0.008 0.000 0.788 178 E HN 0.372 nan 8.360 nan 0.000 0.461 179 A N 2.514 125.331 122.820 -0.005 0.000 1.972 179 A HA -0.228 4.092 4.320 0.000 0.000 0.219 179 A C 2.084 179.667 177.584 -0.003 0.000 1.169 179 A CA 2.096 54.132 52.037 -0.003 0.000 0.635 179 A CB -0.541 18.459 19.000 -0.001 0.000 0.810 179 A HN 0.283 nan 8.150 nan 0.000 0.446 180 K N 0.109 120.506 120.400 -0.005 0.000 2.362 180 K HA -0.052 4.268 4.320 0.000 0.000 0.200 180 K C 1.445 178.041 176.600 -0.007 0.000 1.046 180 K CA 1.448 57.733 56.287 -0.004 0.000 0.952 180 K CB -0.198 32.299 32.500 -0.005 0.000 0.753 180 K HN 0.366 nan 8.250 nan 0.000 0.466 181 K N 0.427 120.821 120.400 -0.009 0.000 2.280 181 K HA -0.058 4.262 4.320 0.000 0.000 0.202 181 K C 1.372 177.968 176.600 -0.008 0.000 1.047 181 K CA 1.169 57.448 56.287 -0.013 0.000 0.942 181 K CB -0.179 32.311 32.500 -0.016 0.000 0.739 181 K HN 0.244 nan 8.250 nan 0.000 0.457 182 C N 0.609 119.908 119.300 -0.002 0.000 2.539 182 C HA 0.122 4.583 4.460 0.000 0.000 0.271 182 C C 1.620 176.614 174.990 0.007 0.000 1.412 182 C CA 0.150 59.171 59.018 0.005 0.000 1.729 182 C CB -0.935 26.810 27.740 0.008 0.000 1.739 182 C HN 0.387 nan 8.230 nan 0.000 0.570 183 L N -0.203 121.021 121.223 0.003 0.000 2.693 183 L HA 0.326 4.666 4.340 0.000 0.000 0.235 183 L C 0.353 177.225 176.870 0.004 0.000 1.127 183 L CA 0.189 55.032 54.840 0.006 0.000 0.914 183 L CB -0.075 41.987 42.059 0.005 0.000 1.193 183 L HN 0.227 nan 8.230 nan 0.000 0.502 184 I N 1.972 122.538 120.570 -0.007 0.000 2.452 184 I HA 0.135 4.305 4.170 0.000 0.000 0.287 184 I C -1.851 174.251 176.117 -0.026 0.000 1.079 184 I CA -1.753 59.534 61.300 -0.021 0.000 1.387 184 I CB 0.379 38.355 38.000 -0.040 0.000 1.404 184 I HN -0.211 nan 8.210 nan 0.000 0.522 185 P HA -0.023 nan 4.420 nan 0.000 0.263 185 P C 0.858 178.083 177.300 -0.125 0.000 1.175 185 P CA 0.042 63.125 63.100 -0.027 0.000 0.761 185 P CB 0.439 32.133 31.700 -0.010 0.000 0.794 186 M N 2.332 121.901 119.600 -0.052 0.000 2.082 186 M HA -0.131 4.349 4.480 0.000 0.000 0.258 186 M C 2.196 178.263 176.300 -0.389 0.000 1.069 186 M CA 2.376 57.659 55.300 -0.028 0.000 1.102 186 M CB -2.062 30.685 32.600 0.245 0.000 1.336 186 M HN 0.581 nan 8.290 nan 0.000 0.404 187 G N 0.755 109.103 108.800 -0.754 0.000 2.469 187 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 187 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 187 G C 1.518 175.694 174.900 -1.207 0.000 1.136 187 G CA 0.619 44.631 45.100 -1.813 0.000 0.759 187 G HN 0.359 nan 8.290 nan 0.000 0.562 188 I N 2.061 122.190 120.570 -0.734 0.000 2.353 188 I HA -0.115 4.055 4.170 0.000 0.000 0.248 188 I C 3.146 179.075 176.117 -0.313 0.000 1.119 188 I CA 1.887 62.965 61.300 -0.370 0.000 1.417 188 I CB -1.588 36.304 38.000 -0.180 0.000 1.078 188 I HN 0.356 nan 8.210 nan 0.000 0.421 189 T N -0.866 113.510 114.554 -0.298 0.000 2.833 189 T HA -0.196 4.154 4.350 0.000 0.000 0.269 189 T C 1.713 176.254 174.700 -0.265 0.000 1.054 189 T CA 1.697 63.672 62.100 -0.209 0.000 1.135 189 T CB -0.598 68.193 68.868 -0.129 0.000 0.869 189 T HN 0.173 nan 8.240 nan 0.000 0.466 190 N N 1.438 119.853 118.700 -0.475 0.000 2.188 190 N HA -0.102 4.638 4.740 0.000 0.000 0.184 190 N C 1.982 177.309 175.510 -0.306 0.000 1.018 190 N CA 1.213 53.963 53.050 -0.500 0.000 0.858 190 N CB -0.241 37.616 38.487 -1.050 0.000 0.989 190 N HN 0.425 nan 8.380 nan 0.000 0.426 191 E N 0.273 120.294 120.200 -0.298 0.000 2.110 191 E HA -0.124 4.226 4.350 0.000 0.000 0.193 191 E C 1.373 177.884 176.600 -0.148 0.000 0.988 191 E CA 0.772 57.071 56.400 -0.169 0.000 0.804 191 E CB -0.392 29.230 29.700 -0.130 0.000 0.745 191 E HN 0.478 nan 8.360 nan 0.000 0.458 192 N N 0.546 119.146 118.700 -0.167 0.000 2.166 192 N HA -0.110 4.630 4.740 0.000 0.000 0.186 192 N C 2.026 177.420 175.510 -0.193 0.000 1.019 192 N CA 0.697 53.649 53.050 -0.164 0.000 0.856 192 N CB -0.475 37.923 38.487 -0.148 0.000 0.993 192 N HN -0.003 nan 8.380 nan 0.000 0.426 193 V N 1.386 121.221 119.914 -0.133 0.000 2.244 193 V HA -0.154 3.966 4.120 0.000 0.000 0.244 193 V C 2.402 178.500 176.094 0.006 0.000 1.042 193 V CA 1.775 64.056 62.300 -0.031 0.000 1.006 193 V CB -1.092 30.744 31.823 0.022 0.000 0.641 193 V HN 0.298 nan 8.190 nan 0.000 0.446 194 A N -0.010 122.803 122.820 -0.011 0.000 1.917 194 A HA -0.235 4.085 4.320 0.000 0.000 0.219 194 A C 2.355 179.925 177.584 -0.023 0.000 1.182 194 A CA 2.650 54.697 52.037 0.017 0.000 0.633 194 A CB -0.826 18.174 19.000 -0.000 0.000 0.819 194 A HN 0.616 nan 8.150 nan 0.000 0.448 195 A N -0.600 122.164 122.820 -0.093 0.000 1.898 195 A HA -0.111 4.209 4.320 0.000 0.000 0.214 195 A C 2.013 179.478 177.584 -0.198 0.000 1.183 195 A CA 1.670 53.640 52.037 -0.112 0.000 0.622 195 A CB -0.565 18.370 19.000 -0.108 0.000 0.824 195 A HN 0.523 nan 8.150 nan 0.000 0.444 196 N N -0.554 117.921 118.700 -0.375 0.000 2.166 196 N HA -0.094 4.646 4.740 0.000 0.000 0.186 196 N C 0.496 175.594 175.510 -0.686 0.000 1.019 196 N CA 1.309 53.975 53.050 -0.641 0.000 0.856 196 N CB -0.338 37.519 38.487 -1.050 0.000 0.993 196 N HN 0.416 nan 8.380 nan 0.000 0.426 197 F N 0.728 120.643 119.950 -0.057 0.000 2.647 197 F HA 0.377 4.904 4.527 0.000 0.000 0.300 197 F C 0.202 176.014 175.800 0.020 0.000 1.106 197 F CA -0.555 57.446 58.000 0.002 0.000 1.313 197 F CB -0.262 38.763 39.000 0.043 0.000 1.007 197 F HN -0.268 nan 8.300 nan 0.000 0.536 198 K N 1.852 122.298 120.400 0.078 0.000 4.418 198 K HA -0.202 4.118 4.320 0.000 0.000 0.285 198 K C -0.598 176.055 176.600 0.087 0.000 0.874 198 K CA 0.510 56.834 56.287 0.060 0.000 0.844 198 K CB -1.624 30.906 32.500 0.049 0.000 1.691 198 K HN 0.425 nan 8.250 nan 0.000 0.433 199 I N 1.708 122.331 120.570 0.090 0.000 2.382 199 I HA 0.060 4.230 4.170 0.000 0.000 0.286 199 I C 0.910 177.066 176.117 0.066 0.000 1.002 199 I CA -0.745 60.609 61.300 0.091 0.000 1.135 199 I CB 1.742 39.812 38.000 0.117 0.000 1.288 199 I HN 0.405 nan 8.210 nan 0.000 0.448 200 S N 5.341 121.077 115.700 0.060 0.000 2.572 200 S HA 0.130 4.600 4.470 0.000 0.000 0.279 200 S C 1.181 175.820 174.600 0.066 0.000 1.341 200 S CA -0.434 57.799 58.200 0.054 0.000 1.043 200 S CB 1.426 64.655 63.200 0.048 0.000 0.887 200 S HN 0.779 nan 8.310 nan 0.000 0.516 201 R N 2.868 123.404 120.500 0.060 0.000 2.105 201 R HA -0.133 4.207 4.340 0.000 0.000 0.239 201 R C 1.928 178.276 176.300 0.080 0.000 1.135 201 R CA 2.205 58.347 56.100 0.071 0.000 0.967 201 R CB -0.476 29.859 30.300 0.060 0.000 0.861 201 R HN 0.850 nan 8.270 nan 0.000 0.442 202 K N 0.134 120.575 120.400 0.068 0.000 2.026 202 K HA -0.136 4.184 4.320 0.000 0.000 0.208 202 K C 1.612 178.267 176.600 0.093 0.000 1.048 202 K CA 1.574 57.903 56.287 0.071 0.000 0.929 202 K CB -0.404 32.128 32.500 0.053 0.000 0.713 202 K HN 0.216 nan 8.250 nan 0.000 0.439 203 D N 1.625 122.081 120.400 0.093 0.000 2.092 203 D HA -0.164 4.477 4.640 0.000 0.000 0.193 203 D C 2.199 178.600 176.300 0.168 0.000 0.994 203 D CA 1.390 55.462 54.000 0.120 0.000 0.828 203 D CB -0.286 40.573 40.800 0.099 0.000 0.963 203 D HN 0.322 nan 8.370 nan 0.000 0.450 204 Q N 0.168 120.055 119.800 0.144 0.000 2.135 204 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 204 Q C 1.593 177.724 176.000 0.219 0.000 0.981 204 Q CA 1.167 57.073 55.803 0.171 0.000 0.856 204 Q CB -0.025 28.797 28.738 0.140 0.000 0.902 204 Q HN 0.259 nan 8.270 nan 0.000 0.425 205 D N 0.203 120.705 120.400 0.171 0.000 2.183 205 D HA -0.139 4.501 4.640 0.000 0.000 0.203 205 D C 1.675 178.075 176.300 0.166 0.000 0.969 205 D CA 0.664 54.761 54.000 0.161 0.000 0.842 205 D CB -0.102 40.767 40.800 0.114 0.000 0.957 205 D HN 0.293 nan 8.370 nan 0.000 0.484 206 E N 0.192 120.491 120.200 0.165 0.000 2.005 206 E HA -0.219 4.131 4.350 0.000 0.000 0.198 206 E C 2.071 178.778 176.600 0.178 0.000 1.010 206 E CA 0.782 57.272 56.400 0.151 0.000 0.825 206 E CB -0.497 29.295 29.700 0.153 0.000 0.769 206 E HN 0.226 nan 8.360 nan 0.000 0.456 207 F N 1.512 121.515 119.950 0.089 0.000 2.087 207 F HA -0.284 4.243 4.527 0.000 0.000 0.299 207 F C 2.322 178.174 175.800 0.087 0.000 1.100 207 F CA 2.407 60.456 58.000 0.082 0.000 1.226 207 F CB -0.618 38.433 39.000 0.085 0.000 0.983 207 F HN 0.189 nan 8.300 nan 0.000 0.479 208 A N 0.048 123.084 122.820 0.360 0.000 1.933 208 A HA -0.064 4.256 4.320 0.000 0.000 0.218 208 A C 2.378 180.098 177.584 0.227 0.000 1.175 208 A CA 1.829 54.027 52.037 0.269 0.000 0.628 208 A CB -1.546 17.649 19.000 0.324 0.000 0.814 208 A HN 0.537 nan 8.150 nan 0.000 0.444 209 A N 0.730 123.665 122.820 0.191 0.000 1.930 209 A HA -0.187 4.133 4.320 0.000 0.000 0.217 209 A C 1.930 179.593 177.584 0.132 0.000 1.175 209 A CA 2.036 54.186 52.037 0.188 0.000 0.627 209 A CB -0.740 18.317 19.000 0.095 0.000 0.815 209 A HN 0.707 nan 8.150 nan 0.000 0.443 210 N N 0.510 119.224 118.700 0.024 0.000 2.043 210 N HA -0.187 4.553 4.740 0.000 0.000 0.193 210 N C 1.877 177.342 175.510 -0.074 0.000 1.037 210 N CA 2.565 55.587 53.050 -0.047 0.000 0.851 210 N CB -0.689 37.722 38.487 -0.128 0.000 1.027 210 N HN 0.310 nan 8.380 nan 0.000 0.422 211 S N -1.419 114.171 115.700 -0.183 0.000 2.374 211 S HA -0.192 4.278 4.470 0.000 0.000 0.227 211 S C 1.875 176.436 174.600 -0.064 0.000 1.037 211 S CA 1.122 59.202 58.200 -0.200 0.000 1.024 211 S CB -0.768 62.269 63.200 -0.271 0.000 0.861 211 S HN 0.498 nan 8.310 nan 0.000 0.456 212 Y N 1.613 121.905 120.300 -0.014 0.000 2.224 212 Y HA -0.054 4.496 4.550 0.000 0.000 0.289 212 Y C 2.717 178.646 175.900 0.049 0.000 1.146 212 Y CA 1.670 59.784 58.100 0.023 0.000 1.182 212 Y CB -0.622 37.840 38.460 0.003 0.000 0.983 212 Y HN 0.398 nan 8.280 nan 0.000 0.524 213 Q N 0.076 119.983 119.800 0.179 0.000 2.061 213 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 213 Q C 2.061 178.150 176.000 0.149 0.000 0.984 213 Q CA 2.042 57.931 55.803 0.143 0.000 0.846 213 Q CB -0.119 28.671 28.738 0.087 0.000 0.902 213 Q HN 0.421 nan 8.270 nan 0.000 0.421 214 K N 0.024 120.477 120.400 0.087 0.000 2.097 214 K HA -0.073 4.247 4.320 0.000 0.000 0.206 214 K C 2.029 178.703 176.600 0.123 0.000 1.049 214 K CA 1.140 57.472 56.287 0.075 0.000 0.933 214 K CB -0.144 32.372 32.500 0.026 0.000 0.717 214 K HN 0.140 nan 8.250 nan 0.000 0.442 215 A N 0.678 123.608 122.820 0.182 0.000 1.968 215 A HA -0.155 4.165 4.320 0.000 0.000 0.217 215 A C 1.960 179.714 177.584 0.284 0.000 1.169 215 A CA 0.901 53.106 52.037 0.280 0.000 0.638 215 A CB -0.544 18.593 19.000 0.227 0.000 0.812 215 A HN 0.310 nan 8.150 nan 0.000 0.446 216 Y N 0.745 121.119 120.300 0.124 0.000 2.089 216 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 216 Y C 2.393 178.323 175.900 0.049 0.000 1.139 216 Y CA 2.184 60.342 58.100 0.097 0.000 1.123 216 Y CB -0.516 37.996 38.460 0.086 0.000 0.980 216 Y HN 0.351 nan 8.280 nan 0.000 0.493 217 K N -0.110 120.289 120.400 -0.001 0.000 1.987 217 K HA -0.231 4.089 4.320 0.000 0.000 0.216 217 K C 2.256 178.752 176.600 -0.173 0.000 1.051 217 K CA 1.868 58.098 56.287 -0.095 0.000 0.942 217 K CB -0.639 31.856 32.500 -0.009 0.000 0.722 217 K HN 0.319 nan 8.250 nan 0.000 0.444 218 A N 1.329 124.051 122.820 -0.164 0.000 1.978 218 A HA -0.204 4.117 4.320 0.000 0.000 0.220 218 A C 2.118 179.431 177.584 -0.452 0.000 1.170 218 A CA 1.728 53.539 52.037 -0.376 0.000 0.636 218 A CB -0.557 18.149 19.000 -0.489 0.000 0.810 218 A HN 0.350 nan 8.150 nan 0.000 0.448 219 K N -0.203 120.096 120.400 -0.168 0.000 2.057 219 K HA -0.143 4.177 4.320 0.000 0.000 0.206 219 K C 1.383 177.899 176.600 -0.140 0.000 1.050 219 K CA 1.461 57.734 56.287 -0.023 0.000 0.935 219 K CB -0.247 32.325 32.500 0.121 0.000 0.715 219 K HN 0.498 nan 8.250 nan 0.000 0.439 220 N N 1.280 119.827 118.700 -0.254 0.000 2.216 220 N HA -0.106 4.634 4.740 0.000 0.000 0.183 220 N C 1.163 176.569 175.510 -0.174 0.000 1.017 220 N CA 0.892 53.796 53.050 -0.243 0.000 0.861 220 N CB -0.088 38.183 38.487 -0.359 0.000 0.986 220 N HN 0.361 nan 8.380 nan 0.000 0.428 221 E N 0.208 120.295 120.200 -0.189 0.000 2.516 221 E HA 0.039 4.389 4.350 0.000 0.000 0.199 221 E C 0.790 177.304 176.600 -0.142 0.000 1.069 221 E CA 0.371 56.679 56.400 -0.153 0.000 0.876 221 E CB -0.089 29.518 29.700 -0.154 0.000 0.843 221 E HN 0.419 nan 8.360 nan 0.000 0.530 222 G N 1.541 110.253 108.800 -0.147 0.000 2.179 222 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 222 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 222 G C 0.829 175.657 174.900 -0.120 0.000 0.977 222 G CA 0.245 45.284 45.100 -0.101 0.000 0.641 222 G HN 0.326 nan 8.290 nan 0.000 0.533 223 L N -0.880 120.194 121.223 -0.250 0.000 2.784 223 L HA 0.192 4.532 4.340 0.000 0.000 0.247 223 L C 1.424 178.103 176.870 -0.318 0.000 1.162 223 L CA 0.665 55.311 54.840 -0.323 0.000 0.881 223 L CB -0.486 41.267 42.059 -0.510 0.000 1.032 223 L HN 0.260 nan 8.230 nan 0.000 0.446 224 F N -1.897 118.052 119.950 -0.002 0.000 2.915 224 F HA 0.134 4.661 4.527 0.000 0.000 0.347 224 F C 1.924 177.733 175.800 0.014 0.000 1.104 224 F CA -0.712 57.292 58.000 0.008 0.000 1.126 224 F CB 0.089 39.094 39.000 0.009 0.000 1.145 224 F HN -0.055 nan 8.300 nan 0.000 0.541 225 E N 0.471 120.755 120.200 0.140 0.000 2.274 225 E HA -0.174 4.176 4.350 0.000 0.000 0.194 225 E C 1.579 178.230 176.600 0.086 0.000 0.996 225 E CA 1.021 57.479 56.400 0.098 0.000 0.840 225 E CB 0.196 29.924 29.700 0.046 0.000 0.772 225 E HN 0.234 nan 8.360 nan 0.000 0.491 226 D N 0.976 121.427 120.400 0.085 0.000 2.084 226 D HA -0.205 4.435 4.640 0.000 0.000 0.199 226 D C 1.821 178.179 176.300 0.096 0.000 0.981 226 D CA 1.631 55.675 54.000 0.074 0.000 0.841 226 D CB -0.116 40.720 40.800 0.060 0.000 0.997 226 D HN 0.301 nan 8.370 nan 0.000 0.454 227 E N 0.154 120.427 120.200 0.121 0.000 2.204 227 E HA -0.135 4.215 4.350 0.000 0.000 0.195 227 E C 0.684 177.355 176.600 0.118 0.000 0.990 227 E CA 0.437 56.910 56.400 0.121 0.000 0.821 227 E CB -0.303 29.471 29.700 0.124 0.000 0.750 227 E HN 0.344 nan 8.360 nan 0.000 0.477 228 I N 2.277 122.919 120.570 0.119 0.000 2.496 228 I HA 0.091 4.261 4.170 0.000 0.000 0.285 228 I C 0.134 176.311 176.117 0.099 0.000 1.080 228 I CA -0.239 61.126 61.300 0.110 0.000 1.404 228 I CB 0.745 38.809 38.000 0.108 0.000 1.403 228 I HN 0.131 nan 8.210 nan 0.000 0.539 229 L N 8.299 129.587 121.223 0.109 0.000 2.329 229 L HA 0.535 4.875 4.340 0.000 0.000 0.279 229 L C -2.277 174.643 176.870 0.084 0.000 1.014 229 L CA -1.880 52.998 54.840 0.064 0.000 0.814 229 L CB 2.022 44.082 42.059 0.002 0.000 1.257 229 L HN 0.318 nan 8.230 nan 0.000 0.424 230 P HA 0.267 nan 4.420 nan 0.000 0.284 230 P C -1.032 176.316 177.300 0.080 0.000 1.253 230 P CA -0.405 62.742 63.100 0.078 0.000 0.800 230 P CB 1.641 33.370 31.700 0.049 0.000 0.961 231 I N 2.262 122.926 120.570 0.156 0.000 2.354 231 I HA 0.287 4.457 4.170 0.000 0.000 0.292 231 I C 0.804 177.033 176.117 0.186 0.000 0.989 231 I CA -0.927 60.476 61.300 0.172 0.000 1.188 231 I CB 1.205 39.369 38.000 0.273 0.000 1.342 231 I HN 0.381 nan 8.210 nan 0.000 0.457 232 K N 6.993 127.468 120.400 0.126 0.000 2.258 232 K HA 0.514 4.834 4.320 0.000 0.000 0.284 232 K C -0.991 175.780 176.600 0.285 0.000 1.051 232 K CA -0.372 56.004 56.287 0.148 0.000 0.923 232 K CB 0.756 33.301 32.500 0.076 0.000 1.046 232 K HN 0.442 nan 8.250 nan 0.000 0.474 233 L N 6.626 127.994 121.223 0.241 0.000 2.399 233 L HA 0.358 4.698 4.340 0.000 0.000 0.266 233 L C -1.597 175.388 176.870 0.191 0.000 1.114 233 L CA -2.083 52.899 54.840 0.236 0.000 0.804 233 L CB 0.892 43.036 42.059 0.141 0.000 1.146 233 L HN 0.626 nan 8.230 nan 0.000 0.451 234 P HA -0.208 nan 4.420 nan 0.000 0.216 234 P C 0.763 178.105 177.300 0.070 0.000 1.150 234 P CA 1.477 64.635 63.100 0.096 0.000 0.843 234 P CB -0.043 31.630 31.700 -0.046 0.000 0.787 235 D N -1.860 118.566 120.400 0.043 0.000 2.178 235 D HA -0.059 4.581 4.640 0.000 0.000 0.201 235 D C 1.638 177.967 176.300 0.048 0.000 0.980 235 D CA 1.807 55.828 54.000 0.036 0.000 0.842 235 D CB -0.907 39.907 40.800 0.024 0.000 0.948 235 D HN 0.302 nan 8.370 nan 0.000 0.472 236 G N -0.733 108.106 108.800 0.066 0.000 2.545 236 G HA2 -0.211 3.750 3.960 0.000 0.000 0.195 236 G HA3 -0.211 3.750 3.960 0.000 0.000 0.195 236 G C 0.544 175.479 174.900 0.058 0.000 1.009 236 G CA 0.132 45.269 45.100 0.062 0.000 0.703 236 G HN 0.757 nan 8.290 nan 0.000 0.479 237 S N 0.219 115.950 115.700 0.051 0.000 2.598 237 S HA 0.630 5.100 4.470 0.000 0.000 0.256 237 S C 0.186 174.825 174.600 0.064 0.000 1.350 237 S CA 0.142 58.368 58.200 0.045 0.000 0.984 237 S CB 1.219 64.439 63.200 0.032 0.000 0.930 237 S HN 0.686 nan 8.310 nan 0.000 0.577 238 I N 0.200 120.803 120.570 0.055 0.000 2.478 238 I HA 0.270 4.440 4.170 0.000 0.000 0.287 238 I C -0.477 175.678 176.117 0.063 0.000 1.042 238 I CA -0.631 60.712 61.300 0.072 0.000 1.067 238 I CB 1.712 39.743 38.000 0.053 0.000 1.233 238 I HN 0.821 nan 8.210 nan 0.000 0.431 239 C N 6.893 126.251 119.300 0.096 0.000 2.435 239 C HA 0.411 4.871 4.460 0.000 0.000 0.375 239 C C 0.748 175.790 174.990 0.088 0.000 1.281 239 C CA 0.142 59.186 59.018 0.043 0.000 1.963 239 C CB 0.010 27.710 27.740 -0.067 0.000 2.490 239 C HN 0.980 nan 8.230 nan 0.000 0.557 240 Q N 3.796 123.624 119.800 0.047 0.000 1.906 240 Q HA 0.250 4.590 4.340 0.000 0.000 0.199 240 Q C -0.610 175.424 176.000 0.057 0.000 0.816 240 Q CA -0.134 55.712 55.803 0.070 0.000 0.951 240 Q CB -0.051 28.726 28.738 0.066 0.000 1.246 240 Q HN 0.586 nan 8.270 nan 0.000 0.407 241 S N 0.492 116.210 115.700 0.031 0.000 2.540 241 S HA 0.366 4.836 4.470 0.000 0.000 0.275 241 S C -1.461 173.147 174.600 0.014 0.000 1.123 241 S CA -0.425 57.799 58.200 0.041 0.000 0.907 241 S CB 1.547 64.770 63.200 0.039 0.000 1.081 241 S HN 0.274 nan 8.310 nan 0.000 0.476 242 D N 2.948 123.364 120.400 0.027 0.000 2.382 242 D HA 0.120 4.760 4.640 0.000 0.000 0.259 242 D C 0.964 177.273 176.300 0.014 0.000 1.224 242 D CA 0.345 54.344 54.000 -0.001 0.000 0.894 242 D CB 0.985 41.769 40.800 -0.026 0.000 1.127 242 D HN 0.635 nan 8.370 nan 0.000 0.487 243 E N 1.195 121.383 120.200 -0.019 0.000 2.347 243 E HA -0.067 4.283 4.350 0.000 0.000 0.196 243 E C 1.875 178.498 176.600 0.039 0.000 1.008 243 E CA 0.426 56.822 56.400 -0.007 0.000 0.852 243 E CB 0.258 29.925 29.700 -0.056 0.000 0.783 243 E HN 0.563 nan 8.360 nan 0.000 0.505 244 G N 1.619 110.450 108.800 0.051 0.000 2.494 244 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 244 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 244 G C -1.946 173.062 174.900 0.180 0.000 1.140 244 G CA -0.263 44.894 45.100 0.095 0.000 0.801 244 G HN 0.149 nan 8.290 nan 0.000 0.536 245 P HA 0.353 nan 4.420 nan 0.000 0.282 245 P C -0.233 177.227 177.300 0.267 0.000 1.274 245 P CA -0.169 63.111 63.100 0.301 0.000 0.770 245 P CB 0.974 32.865 31.700 0.317 0.000 0.867 246 R N 5.055 125.674 120.500 0.199 0.000 2.410 246 R HA 0.379 4.719 4.340 0.000 0.000 0.288 246 R C -1.957 174.132 176.300 -0.352 0.000 1.051 246 R CA -1.843 54.228 56.100 -0.048 0.000 1.021 246 R CB 0.229 30.432 30.300 -0.162 0.000 1.032 246 R HN 0.398 nan 8.270 nan 0.000 0.481 247 P HA -0.080 nan 4.420 nan 0.000 0.271 247 P C -0.944 175.988 177.300 -0.614 0.000 1.216 247 P CA -0.036 62.557 63.100 -0.845 0.000 0.771 247 P CB 0.388 31.939 31.700 -0.248 0.000 0.864 248 N N -0.089 118.217 118.700 -0.655 0.000 2.700 248 N HA -0.149 4.591 4.740 0.000 0.000 0.265 248 N C -0.376 174.997 175.510 -0.228 0.000 0.975 248 N CA -0.005 52.868 53.050 -0.294 0.000 0.800 248 N CB -1.902 36.501 38.487 -0.140 0.000 0.908 248 N HN 0.139 nan 8.380 nan 0.000 0.551 249 V N 0.333 120.096 119.914 -0.251 0.000 3.083 249 V HA 0.613 4.733 4.120 0.000 0.000 0.306 249 V C 1.073 177.095 176.094 -0.121 0.000 1.077 249 V CA 0.482 62.641 62.300 -0.234 0.000 1.073 249 V CB 1.667 33.259 31.823 -0.384 0.000 1.081 249 V HN 0.742 nan 8.190 nan 0.000 0.474 250 T N -0.434 114.065 114.554 -0.092 0.000 2.830 250 T HA 0.616 4.966 4.350 0.000 0.000 0.322 250 T C 0.429 175.119 174.700 -0.016 0.000 1.501 250 T CA 0.068 62.148 62.100 -0.034 0.000 1.036 250 T CB 1.460 70.309 68.868 -0.032 0.000 1.379 250 T HN 0.897 nan 8.240 nan 0.000 0.493 251 A N 1.919 124.749 122.820 0.015 0.000 1.836 251 A HA -0.119 4.201 4.320 0.000 0.000 0.215 251 A C 2.094 179.693 177.584 0.024 0.000 1.214 251 A CA 2.606 54.664 52.037 0.035 0.000 0.636 251 A CB -1.666 17.362 19.000 0.047 0.000 0.847 251 A HN 1.275 nan 8.150 nan 0.000 0.451 252 E N 0.611 120.822 120.200 0.018 0.000 2.187 252 E HA -0.243 4.107 4.350 0.000 0.000 0.199 252 E C 1.836 178.437 176.600 0.001 0.000 1.004 252 E CA 2.472 58.879 56.400 0.013 0.000 0.813 252 E CB -0.516 29.190 29.700 0.010 0.000 0.736 252 E HN 0.641 nan 8.360 nan 0.000 0.468 253 S N 0.457 116.149 115.700 -0.014 0.000 2.382 253 S HA -0.146 4.324 4.470 0.000 0.000 0.228 253 S C 2.051 176.636 174.600 -0.026 0.000 1.027 253 S CA 1.182 59.364 58.200 -0.029 0.000 0.991 253 S CB -0.540 62.627 63.200 -0.055 0.000 0.823 253 S HN 0.419 nan 8.310 nan 0.000 0.469 254 L N 2.140 123.355 121.223 -0.013 0.000 2.093 254 L HA -0.065 4.275 4.340 0.000 0.000 0.208 254 L C 3.038 179.923 176.870 0.024 0.000 1.085 254 L CA 1.368 56.213 54.840 0.007 0.000 0.755 254 L CB -0.921 41.167 42.059 0.050 0.000 0.904 254 L HN 0.620 nan 8.230 nan 0.000 0.435 255 S N -1.822 113.894 115.700 0.027 0.000 2.488 255 S HA -0.194 4.276 4.470 0.000 0.000 0.246 255 S C 1.869 176.481 174.600 0.020 0.000 0.992 255 S CA 1.471 59.689 58.200 0.030 0.000 0.963 255 S CB -0.384 62.832 63.200 0.027 0.000 0.754 255 S HN 0.285 nan 8.310 nan 0.000 0.519 256 S N 0.467 116.173 115.700 0.009 0.000 2.603 256 S HA 0.367 4.837 4.470 0.000 0.000 0.220 256 S C 0.473 175.075 174.600 0.004 0.000 0.967 256 S CA -0.298 57.904 58.200 0.003 0.000 0.920 256 S CB -0.422 62.774 63.200 -0.007 0.000 0.773 256 S HN 0.521 nan 8.310 nan 0.000 0.529 257 I N 3.006 123.584 120.570 0.013 0.000 2.519 257 I HA 0.195 4.366 4.170 0.000 0.000 0.287 257 I C 0.684 176.811 176.117 0.016 0.000 1.047 257 I CA -0.564 60.745 61.300 0.014 0.000 1.381 257 I CB 0.751 38.767 38.000 0.026 0.000 1.417 257 I HN 0.178 nan 8.210 nan 0.000 0.540 258 R N 5.835 126.337 120.500 0.004 0.000 2.531 258 R HA 0.472 4.812 4.340 0.000 0.000 0.273 258 R C -2.695 173.605 176.300 0.000 0.000 1.070 258 R CA -1.612 54.488 56.100 -0.000 0.000 1.112 258 R CB -0.156 30.137 30.300 -0.013 0.000 1.049 258 R HN 0.203 nan 8.270 nan 0.000 0.508 259 P HA -0.047 nan 4.420 nan 0.000 0.266 259 P C -0.432 176.843 177.300 -0.041 0.000 1.195 259 P CA 0.443 63.554 63.100 0.019 0.000 0.768 259 P CB 1.068 32.785 31.700 0.029 0.000 0.838 260 A N 1.796 124.566 122.820 -0.084 0.000 2.044 260 A HA 0.094 4.414 4.320 0.000 0.000 0.213 260 A C 1.136 178.337 177.584 -0.639 0.000 1.169 260 A CA 0.968 52.775 52.037 -0.382 0.000 0.724 260 A CB -0.682 17.997 19.000 -0.535 0.000 0.840 260 A HN 0.498 nan 8.150 nan 0.000 0.463 261 F N -0.727 119.236 119.950 0.023 0.000 2.592 261 F HA 0.443 4.970 4.527 0.000 0.000 0.280 261 F C 0.482 176.281 175.800 -0.002 0.000 1.083 261 F CA 0.017 58.023 58.000 0.010 0.000 1.365 261 F CB 0.473 39.467 39.000 -0.009 0.000 1.100 261 F HN -0.130 nan 8.300 nan 0.000 0.633 262 I N 2.644 123.314 120.570 0.167 0.000 2.390 262 I HA 0.196 4.366 4.170 0.000 0.000 0.283 262 I C -0.644 175.500 176.117 0.045 0.000 1.016 262 I CA -1.055 60.298 61.300 0.087 0.000 1.151 262 I CB 0.889 38.930 38.000 0.069 0.000 1.293 262 I HN -0.167 nan 8.210 nan 0.000 0.458 263 K N 4.878 125.292 120.400 0.025 0.000 2.504 263 K HA -0.063 4.258 4.320 0.000 0.000 0.278 263 K C 0.177 176.784 176.600 0.011 0.000 1.025 263 K CA 0.299 56.592 56.287 0.010 0.000 1.093 263 K CB 0.062 32.563 32.500 0.001 0.000 0.873 263 K HN 0.564 nan 8.250 nan 0.000 0.483 264 D N 1.255 121.660 120.400 0.009 0.000 3.059 264 D HA -0.204 4.436 4.640 0.000 0.000 0.222 264 D C 0.510 176.817 176.300 0.012 0.000 1.185 264 D CA 1.132 55.137 54.000 0.009 0.000 0.904 264 D CB -0.195 40.608 40.800 0.005 0.000 1.122 264 D HN 0.505 nan 8.370 nan 0.000 0.410 265 R N -1.610 118.899 120.500 0.016 0.000 2.591 265 R HA 0.301 4.641 4.340 0.000 0.000 0.288 265 R C 0.994 177.306 176.300 0.020 0.000 0.947 265 R CA 0.673 56.782 56.100 0.014 0.000 1.085 265 R CB 0.212 30.517 30.300 0.008 0.000 1.618 265 R HN 0.143 nan 8.270 nan 0.000 0.524 266 G N 0.009 108.829 108.800 0.033 0.000 2.504 266 G HA2 0.313 4.273 3.960 0.000 0.000 0.288 266 G HA3 0.313 4.273 3.960 0.000 0.000 0.288 266 G C 0.663 175.595 174.900 0.054 0.000 1.182 266 G CA 0.194 45.323 45.100 0.048 0.000 0.894 266 G HN 0.106 nan 8.290 nan 0.000 0.521 267 T N -2.829 111.761 114.554 0.060 0.000 2.985 267 T HA 0.169 4.519 4.350 0.000 0.000 0.254 267 T C 0.930 175.692 174.700 0.105 0.000 1.021 267 T CA 0.141 62.282 62.100 0.069 0.000 0.957 267 T CB 0.172 69.071 68.868 0.053 0.000 1.047 267 T HN 0.367 nan 8.240 nan 0.000 0.511 268 T N 3.802 118.438 114.554 0.137 0.000 2.869 268 T HA 0.547 4.897 4.350 0.000 0.000 0.295 268 T C 0.303 175.149 174.700 0.243 0.000 0.987 268 T CA -0.242 61.990 62.100 0.219 0.000 1.109 268 T CB 1.220 70.238 68.868 0.251 0.000 0.932 268 T HN 0.638 nan 8.240 nan 0.000 0.518 269 T N -1.313 113.382 114.554 0.236 0.000 2.812 269 T HA 0.666 5.016 4.350 0.000 0.000 0.294 269 T C 1.289 176.102 174.700 0.190 0.000 1.159 269 T CA -0.380 61.812 62.100 0.153 0.000 1.008 269 T CB 1.185 70.118 68.868 0.107 0.000 1.289 269 T HN 0.374 nan 8.240 nan 0.000 0.514 270 A N -0.189 122.701 122.820 0.115 0.000 2.172 270 A HA 0.302 4.622 4.320 0.000 0.000 0.216 270 A C 2.099 179.785 177.584 0.169 0.000 1.154 270 A CA 1.577 53.691 52.037 0.129 0.000 0.701 270 A CB -1.338 17.701 19.000 0.064 0.000 0.789 270 A HN 1.146 nan 8.150 nan 0.000 0.465 271 G N 0.495 109.397 108.800 0.171 0.000 2.539 271 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 271 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 271 G C 0.884 175.958 174.900 0.290 0.000 1.141 271 G CA 0.737 45.970 45.100 0.221 0.000 0.806 271 G HN 0.739 nan 8.290 nan 0.000 0.533 272 N N 0.077 118.928 118.700 0.252 0.000 2.273 272 N HA 0.520 5.260 4.740 0.000 0.000 0.231 272 N C 0.000 175.683 175.510 0.287 0.000 1.134 272 N CA 0.093 53.302 53.050 0.265 0.000 0.856 272 N CB 0.672 39.306 38.487 0.245 0.000 1.068 272 N HN 0.262 nan 8.380 nan 0.000 0.510 273 A N -0.247 122.722 122.820 0.248 0.000 2.515 273 A HA 0.717 5.037 4.320 0.000 0.000 0.296 273 A C -0.070 177.520 177.584 0.010 0.000 1.094 273 A CA -0.639 51.497 52.037 0.166 0.000 0.718 273 A CB 0.835 20.077 19.000 0.403 0.000 1.307 273 A HN 0.362 nan 8.150 nan 0.000 0.408 274 S N 0.936 116.528 115.700 -0.179 0.000 2.566 274 S HA 0.236 4.706 4.470 0.000 0.000 0.280 274 S C -0.055 174.549 174.600 0.006 0.000 1.343 274 S CA 0.132 58.277 58.200 -0.092 0.000 1.036 274 S CB 0.006 63.142 63.200 -0.107 0.000 0.866 274 S HN 0.650 nan 8.310 nan 0.000 0.526 275 Q N 1.158 120.977 119.800 0.033 0.000 2.230 275 Q HA 0.461 4.801 4.340 0.000 0.000 0.248 275 Q C -0.636 175.406 176.000 0.070 0.000 0.915 275 Q CA -0.922 54.921 55.803 0.068 0.000 0.900 275 Q CB 1.427 30.208 28.738 0.071 0.000 1.229 275 Q HN 0.593 nan 8.270 nan 0.000 0.439 276 V N 2.659 122.627 119.914 0.091 0.000 2.521 276 V HA 0.189 4.309 4.120 0.000 0.000 0.286 276 V C -0.045 176.085 176.094 0.060 0.000 1.034 276 V CA 0.452 62.806 62.300 0.090 0.000 1.045 276 V CB 0.406 32.330 31.823 0.169 0.000 0.974 276 V HN 0.950 nan 8.190 nan 0.000 0.480 277 S N 3.504 119.213 115.700 0.016 0.000 2.672 277 S HA 0.615 5.085 4.470 0.000 0.000 0.271 277 S C -1.831 172.764 174.600 -0.008 0.000 1.171 277 S CA -1.185 57.018 58.200 0.005 0.000 0.817 277 S CB 2.005 65.221 63.200 0.026 0.000 1.150 277 S HN 0.571 nan 8.310 nan 0.000 0.478 278 D N -0.353 120.073 120.400 0.042 0.000 2.481 278 D HA 0.806 5.447 4.640 0.000 0.000 0.244 278 D C -0.055 176.308 176.300 0.105 0.000 1.057 278 D CA -0.116 53.922 54.000 0.064 0.000 0.848 278 D CB 1.714 42.605 40.800 0.152 0.000 1.388 278 D HN 0.974 nan 8.370 nan 0.000 0.475 279 G N -0.848 107.937 108.800 -0.025 0.000 2.523 279 G HA2 0.507 4.468 3.960 0.000 0.000 0.291 279 G HA3 0.507 4.468 3.960 0.000 0.000 0.291 279 G C -1.870 172.904 174.900 -0.211 0.000 1.450 279 G CA -0.552 44.508 45.100 -0.068 0.000 0.790 279 G HN 0.421 nan 8.290 nan 0.000 0.496 280 V N -0.719 119.006 119.914 -0.315 0.000 2.971 280 V HA 0.976 5.096 4.120 0.000 0.000 0.309 280 V C -0.727 174.932 176.094 -0.726 0.000 1.130 280 V CA 0.258 62.244 62.300 -0.523 0.000 0.964 280 V CB 1.729 33.192 31.823 -0.600 0.000 1.029 280 V HN 2.440 nan 8.190 nan 0.000 0.427 281 A N 3.390 125.719 122.820 -0.818 0.000 2.594 281 A HA 1.018 5.339 4.320 0.000 0.000 0.295 281 A C -0.407 176.785 177.584 -0.653 0.000 1.071 281 A CA -0.099 51.514 52.037 -0.706 0.000 0.685 281 A CB 1.910 20.708 19.000 -0.336 0.000 1.285 281 A HN 2.052 nan 8.150 nan 0.000 0.405 282 G N -0.788 107.746 108.800 -0.443 0.000 2.696 282 G HA2 0.657 4.617 3.960 0.000 0.000 0.295 282 G HA3 0.657 4.617 3.960 0.000 0.000 0.295 282 G C -1.906 172.927 174.900 -0.111 0.000 1.398 282 G CA -0.507 44.428 45.100 -0.275 0.000 0.920 282 G HN 1.358 nan 8.290 nan 0.000 0.492 283 V N 1.490 121.486 119.914 0.138 0.000 2.612 283 V HA 0.432 4.552 4.120 0.000 0.000 0.301 283 V C -0.920 175.351 176.094 0.295 0.000 1.059 283 V CA -0.668 61.781 62.300 0.249 0.000 0.886 283 V CB 1.634 33.528 31.823 0.118 0.000 1.007 283 V HN 0.802 nan 8.190 nan 0.000 0.426 284 L N 6.638 128.063 121.223 0.336 0.000 2.264 284 L HA 0.724 5.064 4.340 0.000 0.000 0.289 284 L C -0.864 176.023 176.870 0.027 0.000 1.044 284 L CA 0.375 55.286 54.840 0.119 0.000 0.807 284 L CB 0.952 42.956 42.059 -0.091 0.000 1.192 284 L HN 0.562 nan 8.230 nan 0.000 0.425 285 L N 5.195 126.413 121.223 -0.008 0.000 2.333 285 L HA 1.005 5.345 4.340 0.000 0.000 0.269 285 L C -0.304 176.531 176.870 -0.060 0.000 1.010 285 L CA -0.269 54.556 54.840 -0.024 0.000 0.818 285 L CB 1.914 43.949 42.059 -0.040 0.000 1.306 285 L HN 0.799 nan 8.230 nan 0.000 0.430 286 A N 1.428 124.217 122.820 -0.051 0.000 2.609 286 A HA 0.693 5.013 4.320 0.000 0.000 0.291 286 A C -1.261 176.299 177.584 -0.040 0.000 1.096 286 A CA -0.731 51.270 52.037 -0.059 0.000 0.684 286 A CB 1.547 20.503 19.000 -0.073 0.000 1.282 286 A HN 0.642 nan 8.150 nan 0.000 0.412 287 R N 0.329 120.806 120.500 -0.039 0.000 2.490 287 R HA 0.268 4.608 4.340 0.000 0.000 0.280 287 R C 1.389 177.678 176.300 -0.019 0.000 1.077 287 R CA -0.250 55.835 56.100 -0.025 0.000 1.065 287 R CB 0.568 30.853 30.300 -0.025 0.000 1.003 287 R HN 0.852 nan 8.270 nan 0.000 0.470 288 R N 1.531 122.027 120.500 -0.007 0.000 2.096 288 R HA -0.203 4.137 4.340 0.000 0.000 0.240 288 R C 1.914 178.207 176.300 -0.012 0.000 1.139 288 R CA 2.559 58.656 56.100 -0.005 0.000 0.952 288 R CB -0.284 30.017 30.300 0.003 0.000 0.854 288 R HN 0.854 nan 8.270 nan 0.000 0.436 289 S N -0.435 115.259 115.700 -0.012 0.000 2.370 289 S HA -0.122 4.348 4.470 0.000 0.000 0.226 289 S C 2.045 176.633 174.600 -0.019 0.000 1.033 289 S CA 1.615 59.807 58.200 -0.014 0.000 1.011 289 S CB -0.594 62.599 63.200 -0.012 0.000 0.852 289 S HN 0.200 nan 8.310 nan 0.000 0.457 290 V N 2.445 122.345 119.914 -0.024 0.000 2.453 290 V HA 0.002 4.122 4.120 0.000 0.000 0.247 290 V C 3.135 179.207 176.094 -0.037 0.000 1.048 290 V CA 1.333 63.614 62.300 -0.032 0.000 1.049 290 V CB -1.510 30.291 31.823 -0.037 0.000 0.672 290 V HN 0.665 nan 8.190 nan 0.000 0.457 291 A N 0.669 123.466 122.820 -0.038 0.000 1.883 291 A HA -0.297 4.023 4.320 0.000 0.000 0.217 291 A C 2.054 179.618 177.584 -0.034 0.000 1.186 291 A CA 2.435 54.446 52.037 -0.043 0.000 0.624 291 A CB -0.925 18.052 19.000 -0.038 0.000 0.822 291 A HN 0.683 nan 8.150 nan 0.000 0.444 292 N N -0.598 118.087 118.700 -0.024 0.000 2.069 292 N HA -0.234 4.506 4.740 0.000 0.000 0.191 292 N C 2.029 177.526 175.510 -0.021 0.000 1.031 292 N CA 1.585 54.623 53.050 -0.020 0.000 0.852 292 N CB -0.244 38.235 38.487 -0.014 0.000 1.018 292 N HN 0.640 nan 8.380 nan 0.000 0.423 293 Q N 0.430 120.217 119.800 -0.023 0.000 2.135 293 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 293 Q C 1.434 177.419 176.000 -0.026 0.000 0.981 293 Q CA 0.943 56.733 55.803 -0.022 0.000 0.856 293 Q CB 0.034 28.759 28.738 -0.022 0.000 0.902 293 Q HN 0.428 nan 8.270 nan 0.000 0.425 294 L N 0.184 121.388 121.223 -0.033 0.000 2.628 294 L HA 0.133 4.473 4.340 0.000 0.000 0.229 294 L C -0.237 176.611 176.870 -0.037 0.000 1.137 294 L CA -0.415 54.403 54.840 -0.037 0.000 0.909 294 L CB 0.142 42.171 42.059 -0.049 0.000 1.137 294 L HN 0.190 nan 8.230 nan 0.000 0.470 295 N N 1.753 120.434 118.700 -0.032 0.000 2.648 295 N HA -0.150 4.590 4.740 0.000 0.000 0.265 295 N C -0.948 174.539 175.510 -0.038 0.000 1.100 295 N CA 0.799 53.831 53.050 -0.029 0.000 0.715 295 N CB -0.915 37.558 38.487 -0.024 0.000 0.881 295 N HN 0.251 nan 8.380 nan 0.000 0.548 296 L N 1.219 122.415 121.223 -0.045 0.000 2.334 296 L HA 0.617 4.957 4.340 0.000 0.000 0.276 296 L C -1.609 175.236 176.870 -0.041 0.000 1.014 296 L CA -1.641 53.164 54.840 -0.058 0.000 0.815 296 L CB 1.708 43.713 42.059 -0.089 0.000 1.268 296 L HN 0.025 nan 8.230 nan 0.000 0.428 297 P HA 0.163 nan 4.420 nan 0.000 0.274 297 P C -0.983 176.307 177.300 -0.016 0.000 1.231 297 P CA -0.286 62.802 63.100 -0.019 0.000 0.790 297 P CB 1.653 33.345 31.700 -0.014 0.000 0.951 298 V N 3.660 123.573 119.914 -0.001 0.000 2.409 298 V HA 0.160 4.280 4.120 0.000 0.000 0.291 298 V C 1.499 177.608 176.094 0.025 0.000 1.020 298 V CA -0.362 61.946 62.300 0.012 0.000 0.848 298 V CB 1.402 33.233 31.823 0.015 0.000 0.990 298 V HN 0.501 nan 8.190 nan 0.000 0.430 299 L N 3.336 124.582 121.223 0.038 0.000 2.249 299 L HA 0.469 4.809 4.340 0.000 0.000 0.207 299 L C 1.143 178.047 176.870 0.056 0.000 1.090 299 L CA 1.219 56.086 54.840 0.045 0.000 0.802 299 L CB 0.221 42.314 42.059 0.056 0.000 0.947 299 L HN 0.851 nan 8.230 nan 0.000 0.453 300 G N -0.249 108.596 108.800 0.075 0.000 2.341 300 G HA2 0.375 4.335 3.960 0.000 0.000 0.299 300 G HA3 0.375 4.335 3.960 0.000 0.000 0.299 300 G C -1.697 173.283 174.900 0.133 0.000 1.274 300 G CA -0.764 44.394 45.100 0.097 0.000 0.853 300 G HN 0.096 nan 8.290 nan 0.000 0.493 301 R N -1.536 119.067 120.500 0.171 0.000 2.808 301 R HA 0.694 5.035 4.340 0.000 0.000 0.272 301 R C -1.609 174.843 176.300 0.252 0.000 0.995 301 R CA -0.993 55.219 56.100 0.188 0.000 0.917 301 R CB 1.855 32.221 30.300 0.109 0.000 1.217 301 R HN 0.755 nan 8.270 nan 0.000 0.471 302 Y N 2.850 123.184 120.300 0.057 0.000 2.308 302 Y HA 0.293 4.843 4.550 0.000 0.000 0.329 302 Y C 0.142 175.927 175.900 -0.191 0.000 1.111 302 Y CA -0.483 57.519 58.100 -0.164 0.000 1.179 302 Y CB 0.967 39.384 38.460 -0.071 0.000 1.201 302 Y HN 0.618 nan 8.280 nan 0.000 0.483 303 I N 3.047 123.195 120.570 -0.703 0.000 3.194 303 I HA 0.208 4.378 4.170 0.000 0.000 0.271 303 I C -0.111 175.589 176.117 -0.695 0.000 1.150 303 I CA 0.717 61.728 61.300 -0.481 0.000 1.440 303 I CB -0.365 37.427 38.000 -0.346 0.000 1.276 303 I HN 0.643 nan 8.210 nan 0.000 0.457 304 D N -1.023 118.740 120.400 -1.062 0.000 2.755 304 D HA 0.391 5.031 4.640 0.000 0.000 0.277 304 D C -1.859 174.143 176.300 -0.497 0.000 1.261 304 D CA -0.369 53.222 54.000 -0.681 0.000 0.759 304 D CB 2.105 42.736 40.800 -0.281 0.000 1.279 304 D HN -0.165 nan 8.370 nan 0.000 0.420 305 F N 1.410 121.208 119.950 -0.254 0.000 2.596 305 F HA 0.613 5.140 4.527 0.000 0.000 0.311 305 F C -1.744 174.051 175.800 -0.009 0.000 1.116 305 F CA -0.306 57.649 58.000 -0.075 0.000 0.957 305 F CB 1.655 40.725 39.000 0.117 0.000 1.250 305 F HN 0.118 nan 8.300 nan 0.000 0.444 306 Q N 3.182 122.665 119.800 -0.529 0.000 2.421 306 Q HA 0.470 4.810 4.340 0.000 0.000 0.280 306 Q C -1.281 174.379 176.000 -0.566 0.000 1.085 306 Q CA -0.721 54.894 55.803 -0.313 0.000 0.807 306 Q CB 2.409 31.050 28.738 -0.162 0.000 1.405 306 Q HN 0.806 nan 8.270 nan 0.000 0.419 307 T N 0.012 114.431 114.554 -0.226 0.000 2.906 307 T HA 0.811 5.161 4.350 0.000 0.000 0.295 307 T C -1.103 173.577 174.700 -0.034 0.000 1.061 307 T CA -0.470 61.543 62.100 -0.145 0.000 1.000 307 T CB 1.173 70.057 68.868 0.027 0.000 1.103 307 T HN 0.417 nan 8.240 nan 0.000 0.486 308 V N 0.771 120.678 119.914 -0.012 0.000 3.114 308 V HA 1.020 5.141 4.120 0.000 0.000 0.308 308 V C 0.220 176.319 176.094 0.009 0.000 1.168 308 V CA -0.909 61.395 62.300 0.007 0.000 1.015 308 V CB 1.559 33.398 31.823 0.028 0.000 1.050 308 V HN 1.096 nan 8.190 nan 0.000 0.433 309 G N 0.288 109.083 108.800 -0.008 0.000 2.389 309 G HA2 0.761 4.721 3.960 0.000 0.000 0.328 309 G HA3 0.761 4.721 3.960 0.000 0.000 0.328 309 G C -0.569 174.293 174.900 -0.063 0.000 1.133 309 G CA -0.217 44.873 45.100 -0.016 0.000 0.891 309 G HN 1.887 nan 8.290 nan 0.000 0.485 310 V N -1.083 118.796 119.914 -0.058 0.000 3.130 310 V HA 0.780 4.901 4.120 0.000 0.000 0.310 310 V C -2.858 173.199 176.094 -0.061 0.000 1.158 310 V CA -2.871 59.363 62.300 -0.110 0.000 1.029 310 V CB 1.871 33.639 31.823 -0.092 0.000 1.057 310 V HN 0.545 nan 8.190 nan 0.000 0.436 311 P HA 0.216 nan 4.420 nan 0.000 0.261 311 P C -2.324 174.962 177.300 -0.024 0.000 1.183 311 P CA -0.606 62.469 63.100 -0.042 0.000 0.761 311 P CB 0.057 31.732 31.700 -0.042 0.000 0.785 312 P HA -0.195 nan 4.420 nan 0.000 0.219 312 P C 1.371 178.660 177.300 -0.018 0.000 1.146 312 P CA 1.230 64.324 63.100 -0.009 0.000 0.808 312 P CB -0.190 31.505 31.700 -0.008 0.000 0.779 313 E N 0.812 120.993 120.200 -0.030 0.000 2.338 313 E HA -0.144 4.206 4.350 0.000 0.000 0.197 313 E C 1.102 177.668 176.600 -0.056 0.000 1.007 313 E CA 1.065 57.437 56.400 -0.047 0.000 0.849 313 E CB -0.686 28.982 29.700 -0.053 0.000 0.774 313 E HN 0.405 nan 8.360 nan 0.000 0.506 314 I N -1.831 118.718 120.570 -0.035 0.000 2.913 314 I HA 0.277 4.447 4.170 0.000 0.000 0.334 314 I C 1.326 177.450 176.117 0.012 0.000 1.449 314 I CA -0.673 60.613 61.300 -0.022 0.000 0.867 314 I CB 0.375 38.374 38.000 -0.001 0.000 1.918 314 I HN -0.194 nan 8.210 nan 0.000 0.556 315 M N 0.292 119.901 119.600 0.014 0.000 2.260 315 M HA 0.077 4.557 4.480 0.000 0.000 0.261 315 M C 1.761 178.105 176.300 0.075 0.000 1.066 315 M CA 2.260 57.587 55.300 0.044 0.000 1.082 315 M CB -1.351 31.280 32.600 0.051 0.000 1.388 315 M HN 0.301 nan 8.290 nan 0.000 0.419 316 G N 0.766 109.609 108.800 0.072 0.000 2.535 316 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 316 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 316 G C 1.356 176.324 174.900 0.112 0.000 1.122 316 G CA 0.839 45.999 45.100 0.100 0.000 0.769 316 G HN 0.667 nan 8.290 nan 0.000 0.549 317 V N -1.272 118.714 119.914 0.120 0.000 3.573 317 V HA 0.272 4.392 4.120 0.000 0.000 0.270 317 V C 2.430 178.692 176.094 0.280 0.000 1.221 317 V CA 0.698 63.134 62.300 0.226 0.000 1.163 317 V CB -0.614 31.379 31.823 0.284 0.000 0.847 317 V HN 0.180 nan 8.190 nan 0.000 0.468 318 G N 1.676 110.590 108.800 0.190 0.000 2.574 318 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 318 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 318 G C -0.050 174.938 174.900 0.146 0.000 1.173 318 G CA 1.563 46.767 45.100 0.173 0.000 0.772 318 G HN 0.614 nan 8.290 nan 0.000 0.585 319 P HA -0.001 nan 4.420 nan 0.000 0.219 319 P C 2.014 179.291 177.300 -0.038 0.000 1.146 319 P CA 1.644 64.757 63.100 0.021 0.000 0.808 319 P CB -0.133 31.570 31.700 0.004 0.000 0.779 320 A N -2.034 120.749 122.820 -0.062 0.000 2.019 320 A HA -0.186 4.135 4.320 0.000 0.000 0.219 320 A C 1.541 178.832 177.584 -0.487 0.000 1.164 320 A CA 1.468 53.324 52.037 -0.303 0.000 0.644 320 A CB -1.449 17.343 19.000 -0.347 0.000 0.805 320 A HN 0.217 nan 8.150 nan 0.000 0.449 321 Y N -1.805 118.489 120.300 -0.009 0.000 2.558 321 Y HA 0.357 4.907 4.550 0.000 0.000 0.273 321 Y C 2.639 178.522 175.900 -0.030 0.000 1.100 321 Y CA 0.293 58.385 58.100 -0.013 0.000 1.276 321 Y CB -0.134 38.327 38.460 0.002 0.000 1.196 321 Y HN 0.237 nan 8.280 nan 0.000 0.527 322 A N 0.227 123.101 122.820 0.090 0.000 1.970 322 A HA -0.044 4.276 4.320 0.000 0.000 0.216 322 A C 2.029 179.594 177.584 -0.033 0.000 1.170 322 A CA 1.070 53.109 52.037 0.003 0.000 0.645 322 A CB -0.854 18.120 19.000 -0.043 0.000 0.816 322 A HN 0.441 nan 8.150 nan 0.000 0.447 323 I N -0.023 120.532 120.570 -0.026 0.000 2.179 323 I HA -0.168 4.002 4.170 0.000 0.000 0.242 323 I C -0.627 175.481 176.117 -0.015 0.000 1.088 323 I CA 1.342 62.637 61.300 -0.008 0.000 1.357 323 I CB -0.958 37.055 38.000 0.021 0.000 1.051 323 I HN 0.184 nan 8.210 nan 0.000 0.409 324 P HA -0.176 nan 4.420 nan 0.000 0.217 324 P C 1.530 178.819 177.300 -0.018 0.000 1.150 324 P CA 1.413 64.494 63.100 -0.031 0.000 0.832 324 P CB -0.002 31.668 31.700 -0.050 0.000 0.787 325 K N -0.294 120.098 120.400 -0.013 0.000 2.025 325 K HA -0.099 4.221 4.320 0.000 0.000 0.207 325 K C 1.944 178.520 176.600 -0.040 0.000 1.049 325 K CA 1.112 57.389 56.287 -0.016 0.000 0.933 325 K CB -0.743 31.750 32.500 -0.013 0.000 0.714 325 K HN -0.109 nan 8.250 nan 0.000 0.438 326 V N 1.329 121.205 119.914 -0.064 0.000 2.548 326 V HA -0.160 3.960 4.120 0.000 0.000 0.249 326 V C 2.019 178.073 176.094 -0.067 0.000 1.055 326 V CA 1.257 63.507 62.300 -0.084 0.000 1.065 326 V CB -0.159 31.587 31.823 -0.129 0.000 0.681 326 V HN 0.326 nan 8.190 nan 0.000 0.462 327 L N 0.133 121.330 121.223 -0.043 0.000 2.017 327 L HA -0.218 4.122 4.340 0.000 0.000 0.208 327 L C 2.610 179.461 176.870 -0.032 0.000 1.073 327 L CA 2.452 57.273 54.840 -0.033 0.000 0.745 327 L CB -0.638 41.417 42.059 -0.007 0.000 0.894 327 L HN 0.503 nan 8.230 nan 0.000 0.432 328 E N 0.462 120.646 120.200 -0.025 0.000 2.077 328 E HA -0.244 4.106 4.350 0.000 0.000 0.193 328 E C 2.160 178.746 176.600 -0.023 0.000 0.989 328 E CA 1.202 57.590 56.400 -0.020 0.000 0.800 328 E CB -0.037 29.656 29.700 -0.013 0.000 0.746 328 E HN 0.435 nan 8.360 nan 0.000 0.452 329 A N 0.490 123.292 122.820 -0.030 0.000 1.972 329 A HA -0.144 4.176 4.320 0.000 0.000 0.219 329 A C 2.300 179.861 177.584 -0.038 0.000 1.169 329 A CA 1.968 53.987 52.037 -0.030 0.000 0.635 329 A CB -0.751 18.228 19.000 -0.035 0.000 0.810 329 A HN 0.491 nan 8.150 nan 0.000 0.446 330 T N -4.710 109.813 114.554 -0.052 0.000 3.069 330 T HA 0.426 4.776 4.350 0.000 0.000 0.252 330 T C 1.260 175.934 174.700 -0.043 0.000 1.053 330 T CA 0.942 63.008 62.100 -0.057 0.000 0.964 330 T CB 0.138 68.955 68.868 -0.085 0.000 1.005 330 T HN 1.634 nan 8.240 nan 0.000 0.532 331 G N 1.256 110.037 108.800 -0.032 0.000 2.153 331 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 331 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 331 G C -0.070 174.816 174.900 -0.024 0.000 0.994 331 G CA 0.439 45.524 45.100 -0.024 0.000 0.698 331 G HN 0.613 nan 8.290 nan 0.000 0.521 332 L N -1.382 119.824 121.223 -0.028 0.000 2.440 332 L HA 0.812 5.152 4.340 0.000 0.000 0.262 332 L C 0.671 177.534 176.870 -0.011 0.000 1.072 332 L CA -0.960 53.866 54.840 -0.024 0.000 0.798 332 L CB 1.316 43.353 42.059 -0.037 0.000 1.307 332 L HN 0.220 nan 8.230 nan 0.000 0.475 333 Q N -1.508 118.291 119.800 -0.000 0.000 2.421 333 Q HA 0.267 4.607 4.340 0.000 0.000 0.280 333 Q C 0.510 176.536 176.000 0.044 0.000 1.085 333 Q CA -0.647 55.164 55.803 0.014 0.000 0.807 333 Q CB 2.536 31.278 28.738 0.007 0.000 1.405 333 Q HN 0.346 nan 8.270 nan 0.000 0.419 334 V N 1.079 121.036 119.914 0.071 0.000 2.317 334 V HA -0.327 3.793 4.120 0.000 0.000 0.251 334 V C 1.913 178.104 176.094 0.161 0.000 1.065 334 V CA 1.827 64.225 62.300 0.164 0.000 1.049 334 V CB -0.382 31.496 31.823 0.091 0.000 0.651 334 V HN 0.775 nan 8.190 nan 0.000 0.450 335 Q N -0.138 119.709 119.800 0.079 0.000 2.297 335 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 335 Q C 1.868 177.895 176.000 0.045 0.000 0.981 335 Q CA 1.421 57.261 55.803 0.062 0.000 0.876 335 Q CB -0.463 28.294 28.738 0.032 0.000 0.921 335 Q HN 0.720 nan 8.270 nan 0.000 0.446 336 D N -0.331 120.085 120.400 0.027 0.000 2.347 336 D HA -0.042 4.598 4.640 0.000 0.000 0.215 336 D C 0.439 176.717 176.300 -0.037 0.000 0.976 336 D CA 0.207 54.203 54.000 -0.005 0.000 0.884 336 D CB 0.433 41.222 40.800 -0.018 0.000 0.915 336 D HN 0.186 nan 8.370 nan 0.000 0.526 337 I N 1.959 122.499 120.570 -0.049 0.000 2.371 337 I HA 0.048 4.218 4.170 0.000 0.000 0.290 337 I C 1.084 177.112 176.117 -0.148 0.000 1.028 337 I CA -0.205 60.965 61.300 -0.216 0.000 1.345 337 I CB 1.156 38.756 38.000 -0.667 0.000 1.407 337 I HN -0.229 nan 8.210 nan 0.000 0.501 338 D N 5.696 126.005 120.400 -0.150 0.000 2.271 338 D HA 0.226 4.866 4.640 0.000 0.000 0.206 338 D C 0.525 176.791 176.300 -0.057 0.000 0.967 338 D CA 1.147 55.108 54.000 -0.064 0.000 0.867 338 D CB 1.267 42.041 40.800 -0.044 0.000 0.960 338 D HN 0.387 nan 8.370 nan 0.000 0.509 339 I N -0.069 120.401 120.570 -0.165 0.000 2.692 339 I HA 0.249 4.419 4.170 0.000 0.000 0.293 339 I C -1.464 174.519 176.117 -0.222 0.000 1.200 339 I CA -0.693 60.560 61.300 -0.078 0.000 1.036 339 I CB 2.545 40.524 38.000 -0.036 0.000 1.258 339 I HN -0.330 nan 8.210 nan 0.000 0.421 340 F N 4.063 124.021 119.950 0.014 0.000 2.507 340 F HA 0.413 4.940 4.527 0.000 0.000 0.328 340 F C 0.180 175.991 175.800 0.017 0.000 1.136 340 F CA -0.589 57.419 58.000 0.014 0.000 0.930 340 F CB 1.898 40.897 39.000 -0.003 0.000 1.166 340 F HN 0.257 nan 8.300 nan 0.000 0.436 341 E N 5.549 125.853 120.200 0.174 0.000 2.070 341 E HA 0.367 4.718 4.350 0.000 0.000 0.261 341 E C -0.660 176.010 176.600 0.117 0.000 0.926 341 E CA -0.138 56.329 56.400 0.112 0.000 0.760 341 E CB 1.412 31.145 29.700 0.056 0.000 1.133 341 E HN 0.524 nan 8.360 nan 0.000 0.420 342 I N 2.628 123.265 120.570 0.111 0.000 2.330 342 I HA 0.164 4.334 4.170 0.000 0.000 0.289 342 I C 0.806 176.942 176.117 0.032 0.000 1.001 342 I CA -0.625 60.718 61.300 0.071 0.000 1.193 342 I CB 1.136 39.169 38.000 0.054 0.000 1.345 342 I HN 0.207 nan 8.210 nan 0.000 0.461 343 N N 6.023 124.716 118.700 -0.012 0.000 2.458 343 N HA -0.018 4.722 4.740 0.000 0.000 0.258 343 N C -0.376 175.083 175.510 -0.085 0.000 1.219 343 N CA 0.149 53.145 53.050 -0.088 0.000 0.902 343 N CB 0.724 39.098 38.487 -0.188 0.000 1.076 343 N HN 0.598 nan 8.380 nan 0.000 0.455 344 E N 2.899 123.047 120.200 -0.087 0.000 2.026 344 E HA 0.156 4.506 4.350 0.000 0.000 0.253 344 E C 0.462 176.966 176.600 -0.160 0.000 1.056 344 E CA -0.514 55.861 56.400 -0.042 0.000 0.927 344 E CB 0.714 30.460 29.700 0.076 0.000 1.172 344 E HN 0.633 nan 8.360 nan 0.000 0.445 345 A N 3.223 125.923 122.820 -0.200 0.000 1.855 345 A HA -0.029 4.291 4.320 0.000 0.000 0.215 345 A C 0.319 177.495 177.584 -0.680 0.000 1.191 345 A CA 1.163 52.966 52.037 -0.390 0.000 0.613 345 A CB 0.086 18.988 19.000 -0.163 0.000 0.829 345 A HN 0.434 nan 8.150 nan 0.000 0.442 346 F N -4.307 115.650 119.950 0.012 0.000 2.601 346 F HA 0.586 5.113 4.527 0.000 0.000 0.309 346 F C 1.049 176.821 175.800 -0.047 0.000 1.089 346 F CA -0.467 57.547 58.000 0.023 0.000 0.940 346 F CB 1.584 40.595 39.000 0.018 0.000 1.273 346 F HN 0.076 nan 8.300 nan 0.000 0.450 347 A N 1.537 124.451 122.820 0.157 0.000 1.908 347 A HA -0.051 4.269 4.320 0.000 0.000 0.218 347 A C 2.209 179.701 177.584 -0.153 0.000 1.181 347 A CA 2.271 54.251 52.037 -0.094 0.000 0.627 347 A CB -1.115 17.965 19.000 0.132 0.000 0.818 347 A HN 0.931 nan 8.150 nan 0.000 0.445 348 A N 0.116 122.952 122.820 0.026 0.000 1.908 348 A HA -0.217 4.103 4.320 0.000 0.000 0.218 348 A C 2.148 179.750 177.584 0.030 0.000 1.181 348 A CA 2.187 54.238 52.037 0.024 0.000 0.627 348 A CB -0.602 18.424 19.000 0.043 0.000 0.818 348 A HN 0.742 nan 8.150 nan 0.000 0.445 349 Q N -0.275 119.557 119.800 0.054 0.000 2.096 349 Q HA 0.263 4.604 4.340 0.000 0.000 0.197 349 Q C 1.927 177.938 176.000 0.018 0.000 0.964 349 Q CA 1.791 57.639 55.803 0.075 0.000 0.838 349 Q CB -0.966 27.840 28.738 0.112 0.000 0.906 349 Q HN 0.431 nan 8.270 nan 0.000 0.444 350 A N 1.523 124.280 122.820 -0.104 0.000 1.865 350 A HA -0.124 4.197 4.320 0.000 0.000 0.217 350 A C 2.229 179.614 177.584 -0.331 0.000 1.191 350 A CA 1.707 53.600 52.037 -0.241 0.000 0.623 350 A CB -0.997 17.772 19.000 -0.386 0.000 0.826 350 A HN 0.398 nan 8.150 nan 0.000 0.444 351 L N -2.132 118.830 121.223 -0.435 0.000 2.042 351 L HA -0.223 4.117 4.340 0.000 0.000 0.210 351 L C 2.602 179.446 176.870 -0.044 0.000 1.076 351 L CA 1.978 56.676 54.840 -0.238 0.000 0.749 351 L CB -0.869 41.157 42.059 -0.054 0.000 0.893 351 L HN 0.583 nan 8.230 nan 0.000 0.432 352 Y N 0.252 120.479 120.300 -0.121 0.000 2.128 352 Y HA -0.315 4.236 4.550 0.000 0.000 0.284 352 Y C 2.679 178.462 175.900 -0.195 0.000 1.154 352 Y CA 1.639 59.652 58.100 -0.144 0.000 1.149 352 Y CB -0.540 37.790 38.460 -0.215 0.000 0.976 352 Y HN 0.155 nan 8.280 nan 0.000 0.505 353 C N 0.361 119.551 119.300 -0.185 0.000 2.432 353 C HA -0.172 4.288 4.460 0.000 0.000 0.277 353 C C 2.740 177.500 174.990 -0.384 0.000 1.249 353 C CA 1.283 60.117 59.018 -0.307 0.000 1.725 353 C CB -1.428 26.237 27.740 -0.124 0.000 2.028 353 C HN 0.635 nan 8.230 nan 0.000 0.477 354 I N 0.143 120.498 120.570 -0.358 0.000 2.208 354 I HA -0.255 3.915 4.170 0.000 0.000 0.245 354 I C 2.322 178.155 176.117 -0.473 0.000 1.097 354 I CA 1.876 62.913 61.300 -0.439 0.000 1.363 354 I CB -0.535 37.186 38.000 -0.466 0.000 1.051 354 I HN 0.506 nan 8.210 nan 0.000 0.413 355 H N -0.231 118.670 119.070 -0.282 0.000 2.403 355 H HA -0.124 4.432 4.556 0.000 0.000 0.298 355 H C 2.120 177.237 175.328 -0.352 0.000 1.059 355 H CA 1.044 56.931 56.048 -0.268 0.000 1.363 355 H CB 0.042 29.688 29.762 -0.193 0.000 1.410 355 H HN 0.065 nan 8.280 nan 0.000 0.528 356 K N 1.258 121.381 120.400 -0.462 0.000 2.209 356 K HA -0.058 4.263 4.320 0.000 0.000 0.204 356 K C 1.436 177.814 176.600 -0.369 0.000 1.048 356 K CA 1.002 56.968 56.287 -0.535 0.000 0.940 356 K CB -0.163 31.772 32.500 -0.943 0.000 0.729 356 K HN 0.296 nan 8.250 nan 0.000 0.451 357 L N -1.260 119.750 121.223 -0.355 0.000 2.446 357 L HA 0.223 4.563 4.340 0.000 0.000 0.219 357 L C 1.210 177.943 176.870 -0.227 0.000 1.116 357 L CA 0.400 55.064 54.840 -0.293 0.000 0.844 357 L CB -0.122 41.735 42.059 -0.337 0.000 0.970 357 L HN 0.497 nan 8.230 nan 0.000 0.457 358 G N 1.121 109.800 108.800 -0.201 0.000 2.147 358 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 358 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 358 G C 0.194 175.003 174.900 -0.152 0.000 1.005 358 G CA -0.110 44.913 45.100 -0.129 0.000 0.713 358 G HN 0.270 nan 8.290 nan 0.000 0.515 359 I N 0.765 121.176 120.570 -0.264 0.000 2.581 359 I HA 0.264 4.434 4.170 0.000 0.000 0.288 359 I C 0.536 176.528 176.117 -0.208 0.000 1.047 359 I CA -0.496 60.611 61.300 -0.322 0.000 1.374 359 I CB 0.885 38.489 38.000 -0.659 0.000 1.423 359 I HN 0.162 nan 8.210 nan 0.000 0.549 360 D N 6.018 126.353 120.400 -0.108 0.000 2.325 360 D HA 0.068 4.708 4.640 0.000 0.000 0.251 360 D C 1.025 177.306 176.300 -0.033 0.000 1.196 360 D CA -0.224 53.752 54.000 -0.039 0.000 0.866 360 D CB 0.955 41.761 40.800 0.009 0.000 1.101 360 D HN 0.317 nan 8.370 nan 0.000 0.476 361 L N 3.740 124.942 121.223 -0.035 0.000 2.197 361 L HA -0.211 4.129 4.340 0.000 0.000 0.215 361 L C 1.613 178.489 176.870 0.009 0.000 1.095 361 L CA 1.208 56.041 54.840 -0.012 0.000 0.764 361 L CB -0.833 41.240 42.059 0.023 0.000 0.897 361 L HN 0.605 nan 8.230 nan 0.000 0.436 362 N N 0.429 119.140 118.700 0.019 0.000 2.309 362 N HA -0.159 4.581 4.740 0.000 0.000 0.182 362 N C 1.531 177.069 175.510 0.046 0.000 1.018 362 N CA 0.978 54.044 53.050 0.026 0.000 0.876 362 N CB 0.007 38.509 38.487 0.025 0.000 0.972 362 N HN 0.456 nan 8.380 nan 0.000 0.434 363 K N 0.553 120.998 120.400 0.077 0.000 2.444 363 K HA 0.134 4.454 4.320 0.000 0.000 0.193 363 K C -0.025 176.684 176.600 0.182 0.000 1.024 363 K CA 0.045 56.417 56.287 0.141 0.000 1.077 363 K CB 0.685 33.330 32.500 0.241 0.000 0.833 363 K HN -0.075 nan 8.250 nan 0.000 0.517 364 V N 2.871 122.856 119.914 0.119 0.000 2.439 364 V HA 0.055 4.176 4.120 0.000 0.000 0.282 364 V C -0.070 176.070 176.094 0.075 0.000 1.039 364 V CA -1.109 61.263 62.300 0.120 0.000 0.913 364 V CB 1.161 33.029 31.823 0.074 0.000 0.983 364 V HN 0.429 nan 8.190 nan 0.000 0.460 365 N N 3.826 122.579 118.700 0.089 0.000 2.701 365 N HA -0.184 4.556 4.740 0.000 0.000 0.257 365 N C -1.263 174.270 175.510 0.038 0.000 0.969 365 N CA 0.949 54.035 53.050 0.060 0.000 0.786 365 N CB -0.999 37.517 38.487 0.049 0.000 0.917 365 N HN 0.587 nan 8.380 nan 0.000 0.541 366 P HA -0.226 nan 4.420 nan 0.000 0.220 366 P C 0.674 177.992 177.300 0.030 0.000 1.155 366 P CA 1.658 64.775 63.100 0.028 0.000 0.880 366 P CB 0.097 31.815 31.700 0.030 0.000 0.790 367 R N -0.326 120.218 120.500 0.073 0.000 2.480 367 R HA 0.431 4.771 4.340 0.000 0.000 0.277 367 R C 0.648 177.073 176.300 0.209 0.000 1.008 367 R CA 0.309 56.476 56.100 0.111 0.000 1.090 367 R CB 0.019 30.401 30.300 0.135 0.000 1.234 367 R HN 0.227 nan 8.270 nan 0.000 0.549 368 G N -0.149 108.710 108.800 0.099 0.000 2.788 368 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 368 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 368 G C -0.195 174.718 174.900 0.022 0.000 1.147 368 G CA -0.711 44.422 45.100 0.055 0.000 0.755 368 G HN 0.333 nan 8.290 nan 0.000 0.634 369 G N -0.445 108.334 108.800 -0.036 0.000 2.642 369 G HA2 0.816 4.776 3.960 0.000 0.000 0.291 369 G HA3 0.816 4.776 3.960 0.000 0.000 0.291 369 G C 1.355 176.211 174.900 -0.074 0.000 1.345 369 G CA 0.762 45.844 45.100 -0.029 0.000 1.043 369 G HN 1.999 nan 8.290 nan 0.000 0.528 370 A N -0.720 122.059 122.820 -0.068 0.000 1.933 370 A HA -0.038 4.282 4.320 0.000 0.000 0.218 370 A C 2.328 179.847 177.584 -0.107 0.000 1.175 370 A CA 1.383 53.368 52.037 -0.087 0.000 0.628 370 A CB -0.574 18.349 19.000 -0.128 0.000 0.814 370 A HN 0.546 nan 8.150 nan 0.000 0.444 371 I N -0.631 119.871 120.570 -0.114 0.000 2.300 371 I HA -0.346 3.825 4.170 0.000 0.000 0.252 371 I C 2.640 178.482 176.117 -0.459 0.000 1.119 371 I CA 1.331 62.523 61.300 -0.180 0.000 1.384 371 I CB -0.114 37.823 38.000 -0.106 0.000 1.062 371 I HN 0.408 nan 8.210 nan 0.000 0.426 372 A N -0.404 122.126 122.820 -0.485 0.000 1.993 372 A HA 0.237 4.557 4.320 0.000 0.000 0.207 372 A C 1.970 179.447 177.584 -0.179 0.000 1.224 372 A CA 0.207 51.902 52.037 -0.570 0.000 0.749 372 A CB -0.147 18.511 19.000 -0.571 0.000 0.884 372 A HN 0.316 nan 8.150 nan 0.000 0.467 373 L N -0.813 120.335 121.223 -0.125 0.000 2.554 373 L HA 0.410 4.750 4.340 0.000 0.000 0.225 373 L C 1.032 177.872 176.870 -0.051 0.000 1.104 373 L CA 0.687 55.477 54.840 -0.082 0.000 0.866 373 L CB 0.122 42.097 42.059 -0.139 0.000 1.047 373 L HN 0.541 nan 8.230 nan 0.000 0.468 374 G N -0.236 108.542 108.800 -0.036 0.000 2.650 374 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 374 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 374 G C -1.209 173.729 174.900 0.064 0.000 1.205 374 G CA -0.794 44.315 45.100 0.015 0.000 0.781 374 G HN 0.246 nan 8.290 nan 0.000 0.648 375 H N 2.332 121.376 119.070 -0.044 0.000 2.541 375 H HA 0.560 5.116 4.556 0.000 0.000 0.246 375 H C -2.352 172.963 175.328 -0.022 0.000 1.341 375 H CA -2.397 53.624 56.048 -0.044 0.000 1.469 375 H CB 1.361 31.084 29.762 -0.065 0.000 1.472 375 H HN 0.401 nan 8.280 nan 0.000 0.503 376 P HA 0.037 nan 4.420 nan 0.000 0.268 376 P C 1.202 178.432 177.300 -0.118 0.000 1.541 376 P CA -0.146 62.913 63.100 -0.068 0.000 1.093 376 P CB 0.387 32.070 31.700 -0.028 0.000 1.551 377 L N 2.495 123.539 121.223 -0.300 0.000 2.252 377 L HA -0.350 3.990 4.340 0.000 0.000 0.246 377 L C 2.527 179.364 176.870 -0.054 0.000 1.123 377 L CA 2.456 57.120 54.840 -0.294 0.000 0.844 377 L CB -2.392 39.531 42.059 -0.227 0.000 0.970 377 L HN 0.322 nan 8.230 nan 0.000 0.440 378 G N -1.784 106.995 108.800 -0.035 0.000 2.443 378 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 378 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 378 G C 1.676 176.564 174.900 -0.020 0.000 1.131 378 G CA 0.726 45.823 45.100 -0.005 0.000 0.775 378 G HN 0.609 nan 8.290 nan 0.000 0.547 379 C N 0.177 119.450 119.300 -0.045 0.000 2.492 379 C HA 0.071 4.531 4.460 0.000 0.000 0.279 379 C C 3.040 178.009 174.990 -0.036 0.000 1.335 379 C CA 1.781 60.749 59.018 -0.083 0.000 1.734 379 C CB -0.911 26.762 27.740 -0.111 0.000 2.027 379 C HN 0.378 nan 8.230 nan 0.000 0.496 380 T N 0.650 115.227 114.554 0.040 0.000 2.620 380 T HA -0.157 4.194 4.350 0.000 0.000 0.267 380 T C 1.828 176.549 174.700 0.036 0.000 1.044 380 T CA 2.285 64.426 62.100 0.069 0.000 1.161 380 T CB -1.009 67.978 68.868 0.198 0.000 0.862 380 T HN 0.747 nan 8.240 nan 0.000 0.438 381 G N 0.617 109.453 108.800 0.061 0.000 2.422 381 G HA2 -0.021 3.940 3.960 0.000 0.000 0.218 381 G HA3 -0.021 3.940 3.960 0.000 0.000 0.218 381 G C 1.755 176.677 174.900 0.037 0.000 1.146 381 G CA 1.002 46.145 45.100 0.072 0.000 0.769 381 G HN 0.628 nan 8.290 nan 0.000 0.547 382 A N 0.436 123.253 122.820 -0.005 0.000 1.874 382 A HA 0.118 4.438 4.320 0.000 0.000 0.214 382 A C 2.366 179.905 177.584 -0.074 0.000 1.189 382 A CA 1.549 53.561 52.037 -0.042 0.000 0.615 382 A CB -0.435 18.514 19.000 -0.085 0.000 0.830 382 A HN 0.216 nan 8.150 nan 0.000 0.443 383 R N 0.320 120.770 120.500 -0.084 0.000 2.113 383 R HA -0.224 4.116 4.340 0.000 0.000 0.244 383 R C 2.084 178.339 176.300 -0.075 0.000 1.142 383 R CA 2.411 58.456 56.100 -0.091 0.000 0.953 383 R CB -0.743 29.508 30.300 -0.081 0.000 0.860 383 R HN 0.741 nan 8.270 nan 0.000 0.438 384 Q N -0.455 119.311 119.800 -0.057 0.000 2.234 384 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 384 Q C 2.122 178.059 176.000 -0.106 0.000 0.980 384 Q CA 1.470 57.239 55.803 -0.056 0.000 0.869 384 Q CB 0.051 28.775 28.738 -0.023 0.000 0.912 384 Q HN 0.180 nan 8.270 nan 0.000 0.436 385 V N 0.554 120.375 119.914 -0.155 0.000 2.379 385 V HA -0.216 3.904 4.120 0.000 0.000 0.245 385 V C 2.232 178.215 176.094 -0.186 0.000 1.044 385 V CA 1.624 63.739 62.300 -0.309 0.000 1.036 385 V CB -0.830 30.784 31.823 -0.348 0.000 0.664 385 V HN 0.387 nan 8.190 nan 0.000 0.453 386 A N -0.189 122.575 122.820 -0.094 0.000 1.908 386 A HA -0.252 4.068 4.320 0.000 0.000 0.218 386 A C 2.390 179.969 177.584 -0.009 0.000 1.181 386 A CA 2.685 54.705 52.037 -0.028 0.000 0.627 386 A CB -0.945 18.053 19.000 -0.002 0.000 0.818 386 A HN 0.507 nan 8.150 nan 0.000 0.445 387 T N -0.354 114.189 114.554 -0.018 0.000 2.737 387 T HA -0.032 4.318 4.350 0.000 0.000 0.265 387 T C 1.817 176.529 174.700 0.020 0.000 1.038 387 T CA 1.253 63.372 62.100 0.032 0.000 1.144 387 T CB -0.291 68.590 68.868 0.023 0.000 0.866 387 T HN 0.418 nan 8.240 nan 0.000 0.434 388 I N 0.747 121.294 120.570 -0.039 0.000 2.614 388 I HA -0.110 4.061 4.170 0.000 0.000 0.258 388 I C 1.639 177.732 176.117 -0.039 0.000 1.189 388 I CA 0.504 61.779 61.300 -0.042 0.000 1.462 388 I CB -0.005 37.940 38.000 -0.092 0.000 1.092 388 I HN 0.137 nan 8.210 nan 0.000 0.442 389 L N 0.641 121.832 121.223 -0.053 0.000 1.938 389 L HA -0.182 4.158 4.340 0.000 0.000 0.212 389 L C 2.437 179.310 176.870 0.006 0.000 1.085 389 L CA 1.732 56.557 54.840 -0.025 0.000 0.760 389 L CB -1.572 40.474 42.059 -0.022 0.000 0.888 389 L HN 0.119 nan 8.230 nan 0.000 0.433 390 R N 0.246 120.760 120.500 0.024 0.000 2.372 390 R HA -0.200 4.140 4.340 0.000 0.000 0.254 390 R C 1.936 178.247 176.300 0.018 0.000 1.202 390 R CA 1.004 57.122 56.100 0.030 0.000 1.042 390 R CB -0.499 29.831 30.300 0.050 0.000 0.863 390 R HN 0.559 nan 8.270 nan 0.000 0.488 391 E N -0.869 119.341 120.200 0.017 0.000 2.415 391 E HA 0.106 4.456 4.350 0.000 0.000 0.197 391 E C -0.183 176.419 176.600 0.003 0.000 1.007 391 E CA -0.069 56.338 56.400 0.011 0.000 0.890 391 E CB 0.304 30.017 29.700 0.022 0.000 0.891 391 E HN 0.174 nan 8.360 nan 0.000 0.496 392 L N 1.347 122.571 121.223 0.003 0.000 2.343 392 L HA 0.305 4.645 4.340 0.000 0.000 0.275 392 L C 0.332 177.204 176.870 0.003 0.000 1.056 392 L CA -0.500 54.340 54.840 0.000 0.000 0.804 392 L CB 1.153 43.214 42.059 0.003 0.000 1.203 392 L HN -0.192 nan 8.230 nan 0.000 0.440 393 K N 0.886 121.287 120.400 0.001 0.000 2.132 393 K HA 0.363 4.683 4.320 0.000 0.000 0.241 393 K C -0.526 176.077 176.600 0.005 0.000 1.000 393 K CA -1.211 55.078 56.287 0.002 0.000 0.911 393 K CB 0.817 33.317 32.500 -0.001 0.000 1.093 393 K HN 0.203 nan 8.250 nan 0.000 0.460 394 K N 1.919 122.323 120.400 0.006 0.000 2.530 394 K HA -0.115 4.206 4.320 0.000 0.000 0.280 394 K C -0.300 176.304 176.600 0.006 0.000 1.004 394 K CA 0.988 57.280 56.287 0.009 0.000 1.071 394 K CB -0.289 32.215 32.500 0.007 0.000 0.876 394 K HN 0.631 nan 8.250 nan 0.000 0.487 395 D N 0.430 120.835 120.400 0.009 0.000 2.946 395 D HA -0.192 4.448 4.640 0.000 0.000 0.202 395 D C -0.421 175.879 176.300 -0.000 0.000 1.068 395 D CA 1.264 55.267 54.000 0.005 0.000 1.011 395 D CB -0.621 40.180 40.800 0.001 0.000 1.105 395 D HN 0.645 nan 8.370 nan 0.000 0.425 396 Q N -0.219 119.581 119.800 0.000 0.000 2.312 396 Q HA 0.515 4.856 4.340 0.000 0.000 0.236 396 Q C 0.475 176.468 176.000 -0.013 0.000 0.965 396 Q CA -0.151 55.646 55.803 -0.010 0.000 0.894 396 Q CB 1.304 30.035 28.738 -0.011 0.000 1.225 396 Q HN 0.334 nan 8.270 nan 0.000 0.478 397 I N 0.743 121.291 120.570 -0.037 0.000 2.336 397 I HA 0.441 4.611 4.170 0.000 0.000 0.292 397 I C 0.352 176.412 176.117 -0.095 0.000 0.991 397 I CA -0.519 60.749 61.300 -0.053 0.000 1.227 397 I CB 1.568 39.524 38.000 -0.074 0.000 1.366 397 I HN 0.565 nan 8.210 nan 0.000 0.466 398 G N 4.779 113.550 108.800 -0.047 0.000 2.498 398 G HA2 0.692 4.652 3.960 0.000 0.000 0.312 398 G HA3 0.692 4.652 3.960 0.000 0.000 0.312 398 G C -1.396 173.469 174.900 -0.059 0.000 1.230 398 G CA -0.479 44.571 45.100 -0.083 0.000 0.968 398 G HN 0.340 nan 8.290 nan 0.000 0.481 399 V N 0.306 120.129 119.914 -0.151 0.000 2.656 399 V HA 0.562 4.682 4.120 0.000 0.000 0.307 399 V C -0.578 175.566 176.094 0.084 0.000 1.051 399 V CA -0.602 61.671 62.300 -0.044 0.000 0.893 399 V CB 2.079 33.804 31.823 -0.163 0.000 0.999 399 V HN 0.564 nan 8.190 nan 0.000 0.426 400 V N 3.660 123.686 119.914 0.186 0.000 2.495 400 V HA 0.807 4.927 4.120 0.000 0.000 0.298 400 V C -0.125 176.057 176.094 0.146 0.000 1.031 400 V CA -0.097 62.307 62.300 0.174 0.000 0.871 400 V CB 1.846 33.799 31.823 0.216 0.000 0.988 400 V HN 0.902 nan 8.190 nan 0.000 0.432 401 S N 5.466 121.232 115.700 0.110 0.000 2.596 401 S HA 0.922 5.392 4.470 0.000 0.000 0.270 401 S C -1.323 173.308 174.600 0.052 0.000 1.155 401 S CA -0.657 57.587 58.200 0.074 0.000 0.827 401 S CB 1.871 65.115 63.200 0.074 0.000 1.130 401 S HN 0.920 nan 8.310 nan 0.000 0.467 402 M N 1.879 121.502 119.600 0.039 0.000 2.643 402 M HA 0.523 5.004 4.480 0.000 0.000 0.276 402 M C -0.918 175.407 176.300 0.043 0.000 1.200 402 M CA -0.807 54.509 55.300 0.027 0.000 0.863 402 M CB 0.016 32.625 32.600 0.014 0.000 1.711 402 M HN 0.852 nan 8.290 nan 0.000 0.492 403 C N 1.188 120.516 119.300 0.046 0.000 2.422 403 C HA 0.920 5.380 4.460 0.000 0.000 0.364 403 C C 0.161 175.203 174.990 0.088 0.000 1.251 403 C CA -0.618 58.445 59.018 0.075 0.000 2.441 403 C CB 0.209 28.004 27.740 0.092 0.000 2.393 403 C HN 0.802 nan 8.230 nan 0.000 0.606 404 I N 1.183 121.809 120.570 0.093 0.000 2.569 404 I HA 0.478 4.648 4.170 0.000 0.000 0.290 404 I C 0.884 177.058 176.117 0.095 0.000 1.088 404 I CA -0.225 61.136 61.300 0.103 0.000 1.047 404 I CB 1.674 39.730 38.000 0.094 0.000 1.237 404 I HN 1.071 nan 8.210 nan 0.000 0.421 405 G N 2.961 111.825 108.800 0.106 0.000 2.321 405 G HA2 0.331 4.291 3.960 0.000 0.000 0.237 405 G HA3 0.331 4.291 3.960 0.000 0.000 0.237 405 G C 0.795 175.732 174.900 0.063 0.000 1.282 405 G CA 0.970 46.122 45.100 0.087 0.000 0.886 405 G HN 1.159 nan 8.290 nan 0.000 0.528 406 T N -2.387 112.194 114.554 0.046 0.000 5.393 406 T HA 0.029 4.379 4.350 0.000 0.000 0.267 406 T C 1.570 176.285 174.700 0.026 0.000 2.207 406 T CA 1.085 63.203 62.100 0.031 0.000 3.771 406 T CB -1.760 67.126 68.868 0.030 0.000 0.494 406 T HN 2.933 nan 8.240 nan 0.000 1.125 407 G N 0.554 109.373 108.800 0.031 0.000 2.756 407 G HA2 0.128 4.088 3.960 0.000 0.000 0.272 407 G HA3 0.128 4.088 3.960 0.000 0.000 0.272 407 G C -0.410 174.505 174.900 0.025 0.000 1.128 407 G CA 0.170 45.283 45.100 0.023 0.000 1.145 407 G HN 1.067 nan 8.290 nan 0.000 0.545 408 M N -0.872 118.754 119.600 0.043 0.000 2.813 408 M HA 0.725 5.205 4.480 0.000 0.000 0.270 408 M C 0.242 176.577 176.300 0.059 0.000 1.267 408 M CA -0.251 55.075 55.300 0.044 0.000 0.822 408 M CB 2.465 35.097 32.600 0.054 0.000 1.671 408 M HN 0.842 nan 8.290 nan 0.000 0.468 409 G N 0.240 109.070 108.800 0.050 0.000 2.667 409 G HA2 0.876 4.836 3.960 0.000 0.000 0.298 409 G HA3 0.876 4.836 3.960 0.000 0.000 0.298 409 G C -2.205 172.686 174.900 -0.015 0.000 1.377 409 G CA -0.544 44.583 45.100 0.044 0.000 0.964 409 G HN 0.851 nan 8.290 nan 0.000 0.493 410 A N -0.329 122.460 122.820 -0.051 0.000 2.475 410 A HA 1.035 5.355 4.320 0.000 0.000 0.301 410 A C -0.412 177.054 177.584 -0.198 0.000 1.059 410 A CA -0.155 51.747 52.037 -0.225 0.000 0.710 410 A CB 1.906 20.835 19.000 -0.117 0.000 1.288 410 A HN 2.355 nan 8.150 nan 0.000 0.408 411 A N 0.268 122.875 122.820 -0.355 0.000 2.517 411 A HA 0.905 5.225 4.320 0.000 0.000 0.297 411 A C -0.517 176.939 177.584 -0.213 0.000 1.050 411 A CA 0.177 52.115 52.037 -0.164 0.000 0.694 411 A CB 1.192 20.133 19.000 -0.097 0.000 1.277 411 A HN 2.537 nan 8.150 nan 0.000 0.400 412 A N 1.623 124.431 122.820 -0.021 0.000 2.454 412 A HA 0.867 5.188 4.320 0.000 0.000 0.302 412 A C -0.982 176.512 177.584 -0.151 0.000 1.079 412 A CA -0.454 51.544 52.037 -0.066 0.000 0.731 412 A CB 0.972 20.080 19.000 0.181 0.000 1.299 412 A HN 0.824 nan 8.150 nan 0.000 0.413 413 I N 0.992 121.289 120.570 -0.455 0.000 2.441 413 I HA 0.557 4.727 4.170 0.000 0.000 0.295 413 I C -1.269 174.419 176.117 -0.715 0.000 0.994 413 I CA -0.293 60.784 61.300 -0.371 0.000 1.144 413 I CB 1.603 39.435 38.000 -0.279 0.000 1.314 413 I HN 0.579 nan 8.210 nan 0.000 0.445 414 F N 5.746 125.642 119.950 -0.090 0.000 2.593 414 F HA 0.628 5.155 4.527 0.000 0.000 0.320 414 F C -0.205 175.569 175.800 -0.045 0.000 1.060 414 F CA -0.705 57.270 58.000 -0.042 0.000 0.940 414 F CB 1.689 40.692 39.000 0.005 0.000 1.268 414 F HN 0.079 nan 8.300 nan 0.000 0.475 415 I N 1.988 122.656 120.570 0.163 0.000 2.466 415 I HA 0.272 4.442 4.170 0.000 0.000 0.289 415 I C -0.449 175.723 176.117 0.091 0.000 1.026 415 I CA -0.970 60.378 61.300 0.081 0.000 1.078 415 I CB 1.963 39.979 38.000 0.027 0.000 1.249 415 I HN 0.418 nan 8.210 nan 0.000 0.429 416 K N 5.831 126.267 120.400 0.060 0.000 2.298 416 K HA 0.337 4.657 4.320 0.000 0.000 0.280 416 K C -0.377 176.247 176.600 0.040 0.000 1.032 416 K CA -0.012 56.306 56.287 0.052 0.000 0.958 416 K CB 1.076 33.596 32.500 0.033 0.000 0.978 416 K HN 0.617 nan 8.250 nan 0.000 0.472 417 E N 0.000 120.225 120.200 0.042 0.000 2.725 417 E HA 0.000 4.350 4.350 0.000 0.000 0.291 417 E CA 0.000 56.419 56.400 0.031 0.000 0.976 417 E CB 0.000 29.721 29.700 0.035 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440