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 1w1y_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKAVIGYYF IPTNQINNYT ETDTSVVPFP VSNITPAKAK QLTHINFSFL DATA SEQUENCE DINSNLECAW DPATNDAKAR DVVNRLTALK AHNPSLRIMF SIGGWYYSND DATA SEQUENCE LGVSHANYVN AVKTPASRAK FAQSCVRIMK DYGFDGVDID WEYPQAAEVD DATA SEQUENCE GFIAALQEIR TLLNQQTITD GRQALPYQLT IAGAGGAFFL SRYYSKLAQI DATA SEQUENCE VAPLDYINLM TYDLAGPWEK VTNHQAALFG DAAGPTFYNA LREANLGWSW DATA SEQUENCE EELTRAFPSP FSLTVDAAVQ QHLMMEGVPS AKIVMGVPFY GRAFKGVSGG DATA SEQUENCE NGGQYSSHST PGEDPYPSTD YWLVGCEECV RDKDPRIASY RQLEQMLQGN DATA SEQUENCE YGYQRLWNDK TKTPYLYHAQ NGLFVTYDDA ESFKYKAKYI KQQQLGGVMF DATA SEQUENCE WHLGQDNRNG DLLAALDRYF NAADYDDSQL DMGTGLRYTG VGPGNLPIMT DATA SEQUENCE APAYVPGTTY AQGALVSYQG YVWQTKWGYI TSAPGSDSAW LKVGRVA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.014 0.000 1.109 3 T CA 0.000 62.115 62.100 0.025 0.000 1.349 3 T CB 0.000 68.886 68.868 0.029 0.000 0.612 4 R N 2.497 123.010 120.500 0.022 0.000 2.570 4 R HA 0.192 4.532 4.340 -0.000 0.000 0.277 4 R C -0.030 176.243 176.300 -0.044 0.000 1.039 4 R CA -0.251 55.852 56.100 0.005 0.000 1.065 4 R CB 0.414 30.734 30.300 0.033 0.000 0.964 4 R HN 0.281 nan 8.270 nan 0.000 0.428 5 K N 2.476 122.770 120.400 -0.177 0.000 2.326 5 K HA 0.135 4.455 4.320 -0.000 0.000 0.275 5 K C -0.200 176.263 176.600 -0.227 0.000 1.018 5 K CA -0.026 56.044 56.287 -0.361 0.000 0.962 5 K CB 1.279 33.145 32.500 -1.056 0.000 0.953 5 K HN 0.717 nan 8.250 nan 0.000 0.475 6 A N 1.860 124.557 122.820 -0.205 0.000 2.407 6 A HA 0.359 4.679 4.320 -0.000 0.000 0.248 6 A C -0.327 177.204 177.584 -0.087 0.000 1.082 6 A CA -0.470 51.477 52.037 -0.150 0.000 0.785 6 A CB 0.469 19.142 19.000 -0.544 0.000 1.020 6 A HN 0.357 nan 8.150 nan 0.000 0.489 7 V N 4.038 123.986 119.914 0.056 0.000 2.439 7 V HA 0.249 4.369 4.120 -0.000 0.000 0.277 7 V C -0.610 175.538 176.094 0.090 0.000 1.008 7 V CA 0.055 62.453 62.300 0.163 0.000 0.846 7 V CB 0.751 32.737 31.823 0.271 0.000 1.031 7 V HN 0.707 nan 8.190 nan 0.000 0.441 8 I N 4.167 124.695 120.570 -0.070 0.000 2.306 8 I HA 0.585 4.755 4.170 -0.000 0.000 0.288 8 I C 0.860 176.639 176.117 -0.563 0.000 1.036 8 I CA -0.145 61.013 61.300 -0.236 0.000 1.221 8 I CB 1.511 39.313 38.000 -0.330 0.000 1.385 8 I HN 0.636 nan 8.210 nan 0.000 0.472 9 G N 5.383 113.773 108.800 -0.683 0.000 2.416 9 G HA2 0.472 4.432 3.960 -0.000 0.000 0.324 9 G HA3 0.472 4.432 3.960 -0.000 0.000 0.324 9 G C -1.124 173.427 174.900 -0.582 0.000 1.194 9 G CA -0.343 43.953 45.100 -1.340 0.000 0.922 9 G HN 0.331 nan 8.290 nan 0.000 0.467 10 Y N 0.942 120.933 120.300 -0.516 0.000 2.425 10 Y HA 0.237 4.787 4.550 0.000 0.000 0.331 10 Y C -0.135 175.665 175.900 -0.167 0.000 1.157 10 Y CA 0.350 58.317 58.100 -0.221 0.000 1.372 10 Y CB 1.046 39.434 38.460 -0.120 0.000 1.253 10 Y HN 0.528 nan 8.280 nan 0.000 0.536 11 Y N 6.108 126.371 120.300 -0.063 0.000 2.402 11 Y HA 0.371 4.921 4.550 0.000 0.000 0.332 11 Y C -1.691 174.105 175.900 -0.173 0.000 0.960 11 Y CA -1.707 56.394 58.100 0.001 0.000 1.228 11 Y CB 0.253 38.803 38.460 0.150 0.000 1.120 11 Y HN 0.487 nan 8.280 nan 0.000 0.491 12 F N 8.577 127.938 119.950 -0.982 0.000 2.427 12 F HA 0.647 5.174 4.527 -0.000 0.000 0.346 12 F C -1.555 173.768 175.800 -0.795 0.000 1.120 12 F CA -1.712 55.735 58.000 -0.921 0.000 1.033 12 F CB 0.857 39.176 39.000 -1.135 0.000 1.126 12 F HN 0.466 nan 8.300 nan 0.000 0.462 13 I N 9.412 129.246 120.570 -1.227 0.000 2.500 13 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 13 I C -2.573 173.052 176.117 -0.820 0.000 1.063 13 I CA -2.486 58.266 61.300 -0.912 0.000 1.062 13 I CB 2.067 39.937 38.000 -0.218 0.000 1.223 13 I HN 0.407 nan 8.210 nan 0.000 0.435 14 P HA 0.136 nan 4.420 nan 0.000 0.272 14 P C 0.498 177.772 177.300 -0.043 0.000 1.230 14 P CA -0.079 62.825 63.100 -0.325 0.000 0.788 14 P CB 0.704 32.293 31.700 -0.184 0.000 0.949 15 T N 1.250 115.862 114.554 0.097 0.000 2.665 15 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 15 T C 1.558 176.320 174.700 0.104 0.000 1.035 15 T CA 2.427 64.619 62.100 0.154 0.000 1.151 15 T CB -1.066 67.915 68.868 0.189 0.000 0.862 15 T HN 0.670 nan 8.240 nan 0.000 0.438 16 N N 1.511 120.254 118.700 0.072 0.000 2.289 16 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 16 N C 1.715 177.261 175.510 0.060 0.000 1.016 16 N CA 1.215 54.300 53.050 0.059 0.000 0.872 16 N CB -0.481 38.032 38.487 0.043 0.000 0.973 16 N HN 0.475 nan 8.380 nan 0.000 0.433 17 Q N -0.183 119.648 119.800 0.052 0.000 2.137 17 Q HA 0.137 4.477 4.340 -0.000 0.000 0.198 17 Q C 2.010 178.119 176.000 0.181 0.000 0.960 17 Q CA 0.779 56.631 55.803 0.082 0.000 0.847 17 Q CB 0.007 28.767 28.738 0.036 0.000 0.915 17 Q HN 0.473 nan 8.270 nan 0.000 0.448 18 I N 1.463 122.136 120.570 0.171 0.000 2.179 18 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 18 I C 1.534 177.741 176.117 0.150 0.000 1.088 18 I CA 0.875 62.292 61.300 0.195 0.000 1.357 18 I CB -0.271 37.839 38.000 0.183 0.000 1.051 18 I HN 0.193 nan 8.210 nan 0.000 0.409 19 N N 1.035 119.799 118.700 0.107 0.000 2.443 19 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 19 N C 0.675 176.233 175.510 0.079 0.000 1.037 19 N CA 0.985 54.080 53.050 0.074 0.000 0.896 19 N CB -0.303 38.220 38.487 0.059 0.000 0.959 19 N HN 0.423 nan 8.380 nan 0.000 0.442 20 N N -0.523 118.237 118.700 0.099 0.000 2.365 20 N HA -0.028 4.712 4.740 -0.000 0.000 0.257 20 N C -0.702 174.863 175.510 0.092 0.000 1.287 20 N CA -0.312 52.782 53.050 0.074 0.000 0.882 20 N CB 0.362 38.875 38.487 0.042 0.000 1.250 20 N HN 0.171 nan 8.380 nan 0.000 0.507 21 Y N 2.317 122.631 120.300 0.024 0.000 2.895 21 Y HA -0.040 4.510 4.550 -0.000 0.000 0.334 21 Y C 0.596 176.507 175.900 0.019 0.000 1.261 21 Y CA 1.007 59.126 58.100 0.031 0.000 1.560 21 Y CB 0.403 38.888 38.460 0.041 0.000 1.253 21 Y HN -0.097 nan 8.280 nan 0.000 0.582 22 T N 5.249 119.387 114.554 -0.692 0.000 2.982 22 T HA 0.285 4.635 4.350 -0.000 0.000 0.321 22 T C -0.298 174.007 174.700 -0.660 0.000 1.229 22 T CA -0.706 61.101 62.100 -0.489 0.000 1.044 22 T CB 1.100 69.841 68.868 -0.213 0.000 1.184 22 T HN 0.755 nan 8.240 nan 0.000 0.477 23 E N 1.779 121.737 120.200 -0.403 0.000 2.476 23 E HA 0.123 4.473 4.350 -0.000 0.000 0.196 23 E C 0.660 177.171 176.600 -0.148 0.000 1.029 23 E CA 0.154 56.393 56.400 -0.268 0.000 0.896 23 E CB 0.572 30.198 29.700 -0.123 0.000 1.012 23 E HN 0.746 nan 8.360 nan 0.000 0.475 24 T N -2.082 112.392 114.554 -0.132 0.000 3.231 24 T HA 0.139 4.489 4.350 -0.000 0.000 0.292 24 T C -0.117 174.543 174.700 -0.067 0.000 1.001 24 T CA -0.483 61.571 62.100 -0.078 0.000 0.920 24 T CB 0.345 69.180 68.868 -0.055 0.000 1.140 24 T HN -0.171 nan 8.240 nan 0.000 0.525 25 D N 0.515 120.864 120.400 -0.084 0.000 2.328 25 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 25 D C 0.917 177.186 176.300 -0.052 0.000 1.324 25 D CA -0.274 53.691 54.000 -0.058 0.000 0.966 25 D CB 1.534 42.303 40.800 -0.053 0.000 1.324 25 D HN -0.093 nan 8.370 nan 0.000 0.549 26 T N 0.379 114.915 114.554 -0.030 0.000 2.869 26 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 26 T C 1.832 176.528 174.700 -0.007 0.000 1.082 26 T CA 1.966 64.060 62.100 -0.009 0.000 1.123 26 T CB 0.071 68.944 68.868 0.009 0.000 0.856 26 T HN 0.492 nan 8.240 nan 0.000 0.499 27 S N 0.221 115.913 115.700 -0.014 0.000 2.453 27 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 27 S C 1.978 176.570 174.600 -0.014 0.000 1.005 27 S CA 0.523 58.716 58.200 -0.012 0.000 0.949 27 S CB -0.297 62.896 63.200 -0.011 0.000 0.774 27 S HN 0.363 nan 8.310 nan 0.000 0.510 28 V N 0.422 120.321 119.914 -0.025 0.000 2.521 28 V HA 0.262 4.382 4.120 -0.000 0.000 0.239 28 V C 0.565 176.643 176.094 -0.026 0.000 1.053 28 V CA 0.474 62.758 62.300 -0.026 0.000 1.073 28 V CB 0.139 31.937 31.823 -0.042 0.000 0.746 28 V HN 0.397 nan 8.190 nan 0.000 0.476 29 V N 1.621 121.507 119.914 -0.047 0.000 2.357 29 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 29 V C -1.878 174.217 176.094 0.003 0.000 1.015 29 V CA -0.961 61.322 62.300 -0.029 0.000 0.827 29 V CB 1.402 33.164 31.823 -0.103 0.000 1.018 29 V HN 0.274 nan 8.190 nan 0.000 0.432 30 P HA -0.118 nan 4.420 nan 0.000 0.215 30 P C 0.220 177.643 177.300 0.205 0.000 1.153 30 P CA 1.332 64.494 63.100 0.103 0.000 0.853 30 P CB 0.193 31.956 31.700 0.106 0.000 0.788 31 F N 0.784 120.768 119.950 0.057 0.000 2.564 31 F HA 0.406 4.933 4.527 -0.000 0.000 0.361 31 F C -2.636 173.314 175.800 0.251 0.000 1.161 31 F CA -3.155 54.924 58.000 0.131 0.000 1.198 31 F CB 0.797 39.875 39.000 0.130 0.000 1.424 31 F HN -0.166 nan 8.300 nan 0.000 0.517 32 P HA 0.091 nan 4.420 nan 0.000 0.276 32 P C 0.948 178.209 177.300 -0.066 0.000 1.252 32 P CA -0.142 62.987 63.100 0.048 0.000 0.802 32 P CB 2.071 33.678 31.700 -0.154 0.000 1.035 33 V N 1.132 121.129 119.914 0.139 0.000 2.568 33 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 33 V C 2.596 178.629 176.094 -0.103 0.000 1.072 33 V CA 2.737 64.975 62.300 -0.103 0.000 1.084 33 V CB -1.775 29.970 31.823 -0.129 0.000 0.676 33 V HN 0.726 nan 8.190 nan 0.000 0.469 34 S N -0.009 115.661 115.700 -0.050 0.000 2.469 34 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 34 S C 1.555 176.103 174.600 -0.087 0.000 0.998 34 S CA 1.591 59.765 58.200 -0.043 0.000 0.957 34 S CB -0.906 62.282 63.200 -0.020 0.000 0.764 34 S HN 0.756 nan 8.310 nan 0.000 0.514 35 N N 0.822 119.389 118.700 -0.222 0.000 2.512 35 N HA 0.143 4.883 4.740 -0.000 0.000 0.183 35 N C -0.242 175.240 175.510 -0.047 0.000 1.073 35 N CA 0.426 53.352 53.050 -0.207 0.000 0.911 35 N CB -0.152 38.048 38.487 -0.479 0.000 0.964 35 N HN 0.474 nan 8.380 nan 0.000 0.447 36 I N 2.273 122.817 120.570 -0.043 0.000 2.241 36 I HA 0.014 4.184 4.170 -0.000 0.000 0.294 36 I C 0.811 176.973 176.117 0.075 0.000 1.145 36 I CA -0.438 60.937 61.300 0.126 0.000 1.261 36 I CB 0.004 38.103 38.000 0.165 0.000 1.475 36 I HN 0.028 nan 8.210 nan 0.000 0.533 37 T N 2.635 117.226 114.554 0.061 0.000 2.748 37 T HA 0.162 4.512 4.350 -0.000 0.000 0.304 37 T C -1.623 173.027 174.700 -0.082 0.000 1.041 37 T CA -1.308 60.784 62.100 -0.013 0.000 1.033 37 T CB 0.783 69.647 68.868 -0.007 0.000 0.995 37 T HN 0.193 nan 8.240 nan 0.000 0.536 38 P HA -0.097 nan 4.420 nan 0.000 0.216 38 P C 1.702 178.912 177.300 -0.150 0.000 1.150 38 P CA 1.734 64.526 63.100 -0.514 0.000 0.843 38 P CB -0.362 30.908 31.700 -0.716 0.000 0.787 39 A N -0.065 122.706 122.820 -0.082 0.000 1.883 39 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 39 A C 2.089 179.695 177.584 0.037 0.000 1.186 39 A CA 1.989 54.019 52.037 -0.011 0.000 0.624 39 A CB -1.071 17.928 19.000 -0.002 0.000 0.822 39 A HN 0.159 nan 8.150 nan 0.000 0.444 40 K N -0.323 120.115 120.400 0.064 0.000 2.057 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 40 K C 2.300 178.984 176.600 0.138 0.000 1.050 40 K CA 1.045 57.407 56.287 0.126 0.000 0.935 40 K CB -0.364 32.245 32.500 0.182 0.000 0.715 40 K HN 0.424 nan 8.250 nan 0.000 0.439 41 A N 2.082 124.973 122.820 0.119 0.000 1.940 41 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 41 A C 1.830 179.489 177.584 0.124 0.000 1.176 41 A CA 1.676 53.797 52.037 0.139 0.000 0.631 41 A CB -0.326 18.782 19.000 0.179 0.000 0.814 41 A HN 0.235 nan 8.150 nan 0.000 0.446 42 K N -0.700 119.760 120.400 0.100 0.000 2.296 42 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 42 K C 1.982 178.638 176.600 0.094 0.000 1.048 42 K CA 1.154 57.494 56.287 0.089 0.000 0.966 42 K CB -0.072 32.468 32.500 0.068 0.000 0.754 42 K HN 0.617 nan 8.250 nan 0.000 0.466 43 Q N 0.275 120.138 119.800 0.105 0.000 2.389 43 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 43 Q C 0.092 176.188 176.000 0.161 0.000 0.944 43 Q CA 0.334 56.208 55.803 0.118 0.000 0.908 43 Q CB 0.199 29.000 28.738 0.104 0.000 1.002 43 Q HN 0.214 nan 8.270 nan 0.000 0.493 44 L N 0.019 121.341 121.223 0.165 0.000 2.343 44 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 44 L C 1.198 178.147 176.870 0.133 0.000 1.056 44 L CA -0.193 54.754 54.840 0.179 0.000 0.804 44 L CB 1.527 43.694 42.059 0.181 0.000 1.203 44 L HN 0.053 nan 8.230 nan 0.000 0.440 45 T N -3.416 111.229 114.554 0.150 0.000 2.990 45 T HA 0.232 4.582 4.350 -0.000 0.000 0.249 45 T C 0.220 174.906 174.700 -0.023 0.000 1.039 45 T CA 0.122 62.275 62.100 0.088 0.000 1.036 45 T CB 0.055 69.026 68.868 0.172 0.000 0.994 45 T HN 0.530 nan 8.240 nan 0.000 0.489 46 H N -0.504 118.570 119.070 0.007 0.000 2.974 46 H HA 0.668 5.224 4.556 0.000 0.000 0.366 46 H C -1.382 173.918 175.328 -0.046 0.000 1.155 46 H CA -0.877 55.165 56.048 -0.010 0.000 1.186 46 H CB 1.607 31.337 29.762 -0.052 0.000 1.799 46 H HN 0.140 nan 8.280 nan 0.000 0.541 47 I N 2.205 122.847 120.570 0.121 0.000 2.389 47 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 47 I C -0.502 175.633 176.117 0.029 0.000 0.999 47 I CA -0.793 60.544 61.300 0.062 0.000 1.129 47 I CB 1.294 39.379 38.000 0.142 0.000 1.288 47 I HN 0.488 nan 8.210 nan 0.000 0.444 48 N N 6.448 125.036 118.700 -0.185 0.000 2.558 48 N HA 0.199 4.939 4.740 -0.000 0.000 0.233 48 N C -0.630 174.814 175.510 -0.110 0.000 1.038 48 N CA -0.287 52.579 53.050 -0.308 0.000 0.934 48 N CB 0.439 38.326 38.487 -1.000 0.000 1.175 48 N HN 0.376 nan 8.380 nan 0.000 0.512 49 F N 2.434 122.388 119.950 0.007 0.000 2.538 49 F HA 0.231 4.758 4.527 0.000 0.000 0.371 49 F C 0.434 176.251 175.800 0.028 0.000 1.087 49 F CA -0.175 57.916 58.000 0.151 0.000 1.250 49 F CB 0.381 39.556 39.000 0.292 0.000 1.110 49 F HN 0.354 nan 8.300 nan 0.000 0.570 50 S N 5.093 120.323 115.700 -0.784 0.000 2.546 50 S HA 0.756 5.226 4.470 -0.000 0.000 0.274 50 S C -1.342 172.972 174.600 -0.478 0.000 1.121 50 S CA -0.844 56.968 58.200 -0.648 0.000 0.887 50 S CB 1.607 64.143 63.200 -1.107 0.000 1.094 50 S HN 0.476 nan 8.310 nan 0.000 0.474 51 F N 0.539 120.593 119.950 0.173 0.000 2.563 51 F HA 0.731 5.258 4.527 0.000 0.000 0.316 51 F C -0.321 175.618 175.800 0.233 0.000 1.076 51 F CA -0.909 57.243 58.000 0.253 0.000 0.921 51 F CB 1.559 40.788 39.000 0.382 0.000 1.209 51 F HN 0.506 nan 8.300 nan 0.000 0.462 52 L N 1.124 122.575 121.223 0.381 0.000 2.397 52 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 52 L C -0.515 176.463 176.870 0.180 0.000 1.040 52 L CA -0.212 54.688 54.840 0.099 0.000 0.800 52 L CB 1.197 43.172 42.059 -0.139 0.000 1.324 52 L HN 0.612 nan 8.230 nan 0.000 0.469 53 D N -1.332 119.041 120.400 -0.045 0.000 2.744 53 D HA 0.506 5.146 4.640 -0.000 0.000 0.304 53 D C -1.473 174.700 176.300 -0.211 0.000 1.179 53 D CA -0.356 53.506 54.000 -0.230 0.000 1.024 53 D CB 1.412 41.732 40.800 -0.800 0.000 1.453 53 D HN 0.253 nan 8.370 nan 0.000 0.529 54 I N 2.368 122.683 120.570 -0.425 0.000 2.362 54 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 54 I C 0.050 175.932 176.117 -0.391 0.000 0.994 54 I CA -0.880 60.122 61.300 -0.497 0.000 1.158 54 I CB 1.239 38.606 38.000 -1.055 0.000 1.315 54 I HN 0.323 nan 8.210 nan 0.000 0.451 55 N N 3.497 122.060 118.700 -0.228 0.000 2.418 55 N HA 0.118 4.858 4.740 -0.000 0.000 0.283 55 N C 0.908 176.321 175.510 -0.162 0.000 1.267 55 N CA -0.523 52.427 53.050 -0.166 0.000 0.975 55 N CB 0.241 38.678 38.487 -0.084 0.000 1.167 55 N HN 0.519 nan 8.380 nan 0.000 0.581 56 S N -1.826 113.808 115.700 -0.110 0.000 2.474 56 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 56 S C 1.137 175.688 174.600 -0.083 0.000 0.997 56 S CA 0.853 58.994 58.200 -0.098 0.000 0.949 56 S CB -0.656 62.505 63.200 -0.064 0.000 0.766 56 S HN 0.689 nan 8.310 nan 0.000 0.517 57 N N 1.394 120.055 118.700 -0.065 0.000 2.449 57 N HA 0.171 4.911 4.740 -0.000 0.000 0.191 57 N C 0.198 175.678 175.510 -0.050 0.000 1.161 57 N CA 0.008 53.032 53.050 -0.043 0.000 0.863 57 N CB -0.832 37.643 38.487 -0.019 0.000 0.980 57 N HN 0.503 nan 8.380 nan 0.000 0.458 58 L N -0.667 120.496 121.223 -0.099 0.000 3.634 58 L HA -0.275 4.065 4.340 -0.000 0.000 0.423 58 L C -0.784 176.076 176.870 -0.017 0.000 1.253 58 L CA 0.696 55.457 54.840 -0.133 0.000 0.885 58 L CB -1.946 40.041 42.059 -0.121 0.000 1.789 58 L HN 0.330 nan 8.230 nan 0.000 0.904 59 E N -0.712 119.497 120.200 0.016 0.000 2.312 59 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 59 E C -0.375 176.305 176.600 0.133 0.000 0.894 59 E CA -0.843 55.642 56.400 0.141 0.000 0.773 59 E CB 2.661 32.404 29.700 0.071 0.000 1.241 59 E HN 0.285 nan 8.360 nan 0.000 0.432 60 C N 2.006 121.440 119.300 0.223 0.000 2.642 60 C HA 0.603 5.063 4.460 -0.000 0.000 0.420 60 C C 0.060 175.078 174.990 0.048 0.000 1.349 60 C CA 0.260 59.378 59.018 0.166 0.000 1.821 60 C CB -1.528 26.296 27.740 0.140 0.000 2.637 60 C HN 0.664 nan 8.230 nan 0.000 0.605 61 A N 4.897 127.713 122.820 -0.006 0.000 2.608 61 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 61 A C -1.408 176.172 177.584 -0.007 0.000 1.066 61 A CA -0.690 51.359 52.037 0.019 0.000 0.676 61 A CB 0.116 19.149 19.000 0.055 0.000 1.277 61 A HN 0.928 nan 8.150 nan 0.000 0.413 62 W N 0.799 122.091 121.300 -0.014 0.000 2.129 62 W HA 0.413 5.073 4.660 -0.000 0.000 0.349 62 W C 0.653 177.198 176.519 0.044 0.000 1.279 62 W CA 0.814 58.178 57.345 0.031 0.000 1.306 62 W CB 0.433 29.894 29.460 0.002 0.000 1.140 62 W HN 0.720 nan 8.180 nan 0.000 0.613 63 D N 1.841 122.471 120.400 0.382 0.000 2.487 63 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 63 D C -1.419 175.016 176.300 0.224 0.000 1.154 63 D CA -1.156 53.006 54.000 0.271 0.000 0.876 63 D CB 1.204 42.217 40.800 0.355 0.000 1.161 63 D HN -0.032 nan 8.370 nan 0.000 0.478 64 P HA -0.099 nan 4.420 nan 0.000 0.220 64 P C 0.631 177.988 177.300 0.095 0.000 1.144 64 P CA 1.401 64.565 63.100 0.106 0.000 0.800 64 P CB 0.147 31.890 31.700 0.072 0.000 0.772 65 A N -1.626 121.260 122.820 0.111 0.000 2.238 65 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 65 A C 0.902 178.538 177.584 0.087 0.000 1.177 65 A CA 0.535 52.626 52.037 0.091 0.000 0.804 65 A CB -1.152 17.907 19.000 0.098 0.000 0.823 65 A HN 0.121 nan 8.150 nan 0.000 0.482 66 T N 1.858 116.477 114.554 0.108 0.000 2.901 66 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 66 T C 0.272 174.958 174.700 -0.024 0.000 1.012 66 T CA -0.332 61.809 62.100 0.067 0.000 1.135 66 T CB 0.383 69.313 68.868 0.104 0.000 0.936 66 T HN 0.395 nan 8.240 nan 0.000 0.539 67 N N 2.410 121.085 118.700 -0.042 0.000 2.402 67 N HA -0.001 4.739 4.740 -0.000 0.000 0.252 67 N C 0.721 176.139 175.510 -0.153 0.000 1.118 67 N CA -0.239 52.772 53.050 -0.065 0.000 0.945 67 N CB 0.941 39.408 38.487 -0.034 0.000 1.147 67 N HN 0.648 nan 8.380 nan 0.000 0.495 68 D N 3.652 123.948 120.400 -0.174 0.000 2.149 68 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 68 D C 1.609 177.784 176.300 -0.209 0.000 0.990 68 D CA 1.745 55.593 54.000 -0.253 0.000 0.839 68 D CB 0.280 40.982 40.800 -0.163 0.000 0.948 68 D HN 0.644 nan 8.370 nan 0.000 0.460 69 A N 0.353 123.089 122.820 -0.140 0.000 1.902 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 69 A C 2.119 179.627 177.584 -0.126 0.000 1.181 69 A CA 1.360 53.325 52.037 -0.120 0.000 0.623 69 A CB -0.374 18.577 19.000 -0.082 0.000 0.818 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 K N -0.375 119.957 120.400 -0.113 0.000 2.103 70 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 70 K C 2.319 178.816 176.600 -0.173 0.000 1.052 70 K CA 0.948 57.176 56.287 -0.098 0.000 0.945 70 K CB -0.310 32.173 32.500 -0.027 0.000 0.722 70 K HN 0.430 nan 8.250 nan 0.000 0.443 71 A N 1.922 124.586 122.820 -0.260 0.000 1.902 71 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 71 A C 2.131 179.522 177.584 -0.321 0.000 1.181 71 A CA 1.321 53.108 52.037 -0.416 0.000 0.623 71 A CB -0.414 17.943 19.000 -1.071 0.000 0.818 71 A HN 0.214 nan 8.150 nan 0.000 0.443 72 R N -0.793 119.567 120.500 -0.233 0.000 2.096 72 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 72 R C 1.976 178.168 176.300 -0.180 0.000 1.127 72 R CA 1.553 57.569 56.100 -0.140 0.000 0.968 72 R CB -0.357 29.848 30.300 -0.159 0.000 0.861 72 R HN 0.680 nan 8.270 nan 0.000 0.440 73 D N -0.076 120.214 120.400 -0.184 0.000 2.117 73 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 73 D C 1.724 177.870 176.300 -0.257 0.000 0.982 73 D CA 0.902 54.793 54.000 -0.182 0.000 0.828 73 D CB 0.175 40.892 40.800 -0.138 0.000 0.967 73 D HN -0.068 nan 8.370 nan 0.000 0.464 74 V N -0.083 119.626 119.914 -0.343 0.000 2.295 74 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 74 V C 2.634 178.561 176.094 -0.278 0.000 1.049 74 V CA 1.360 63.401 62.300 -0.432 0.000 1.024 74 V CB -0.403 31.219 31.823 -0.335 0.000 0.648 74 V HN 0.160 nan 8.190 nan 0.000 0.447 75 V N 0.689 120.434 119.914 -0.281 0.000 2.343 75 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 75 V C 2.325 178.260 176.094 -0.265 0.000 1.051 75 V CA 2.048 64.144 62.300 -0.342 0.000 1.036 75 V CB -0.899 30.634 31.823 -0.483 0.000 0.654 75 V HN 0.569 nan 8.190 nan 0.000 0.451 76 N N 0.418 118.982 118.700 -0.226 0.000 2.166 76 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 76 N C 1.962 177.387 175.510 -0.142 0.000 1.019 76 N CA 1.317 54.261 53.050 -0.177 0.000 0.856 76 N CB -0.370 38.026 38.487 -0.152 0.000 0.993 76 N HN 0.487 nan 8.380 nan 0.000 0.426 77 R N 0.426 120.837 120.500 -0.148 0.000 2.081 77 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 77 R C 2.259 178.499 176.300 -0.101 0.000 1.131 77 R CA 0.758 56.793 56.100 -0.109 0.000 0.960 77 R CB -0.320 29.914 30.300 -0.109 0.000 0.856 77 R HN 0.203 nan 8.270 nan 0.000 0.436 78 L N -0.002 121.142 121.223 -0.131 0.000 2.027 78 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 78 L C 2.654 179.496 176.870 -0.046 0.000 1.074 78 L CA 1.793 56.579 54.840 -0.090 0.000 0.745 78 L CB -0.850 41.166 42.059 -0.072 0.000 0.898 78 L HN 0.380 nan 8.230 nan 0.000 0.433 79 T N -2.604 111.908 114.554 -0.071 0.000 2.881 79 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 79 T C 1.839 176.501 174.700 -0.063 0.000 1.068 79 T CA 0.832 62.899 62.100 -0.054 0.000 1.131 79 T CB -0.352 68.465 68.868 -0.085 0.000 0.871 79 T HN 0.308 nan 8.240 nan 0.000 0.479 80 A N 1.503 124.276 122.820 -0.079 0.000 2.067 80 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 80 A C 2.325 179.834 177.584 -0.125 0.000 1.158 80 A CA 0.829 52.807 52.037 -0.097 0.000 0.661 80 A CB -0.855 18.093 19.000 -0.086 0.000 0.801 80 A HN 0.580 nan 8.150 nan 0.000 0.452 81 L N -0.951 120.237 121.223 -0.058 0.000 2.265 81 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 81 L C 2.203 179.052 176.870 -0.036 0.000 1.117 81 L CA 1.277 56.120 54.840 0.004 0.000 0.782 81 L CB -0.399 41.714 42.059 0.089 0.000 0.914 81 L HN 0.345 nan 8.230 nan 0.000 0.441 82 K N 0.288 120.659 120.400 -0.049 0.000 2.360 82 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 82 K C 2.168 178.721 176.600 -0.079 0.000 1.046 82 K CA 1.011 57.276 56.287 -0.037 0.000 0.945 82 K CB -0.203 32.280 32.500 -0.029 0.000 0.750 82 K HN 0.301 nan 8.250 nan 0.000 0.464 83 A N 0.976 123.683 122.820 -0.189 0.000 2.019 83 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 83 A C 1.456 178.929 177.584 -0.185 0.000 1.164 83 A CA 1.308 53.207 52.037 -0.230 0.000 0.644 83 A CB -0.447 18.340 19.000 -0.355 0.000 0.805 83 A HN 0.283 nan 8.150 nan 0.000 0.449 84 H N -1.590 117.486 119.070 0.009 0.000 2.525 84 H HA 0.091 4.647 4.556 -0.000 0.000 0.275 84 H C -0.030 175.309 175.328 0.019 0.000 0.984 84 H CA 0.944 57.002 56.048 0.016 0.000 1.264 84 H CB 0.168 29.944 29.762 0.023 0.000 1.432 84 H HN 0.490 nan 8.280 nan 0.000 0.549 85 N N 0.720 119.485 118.700 0.109 0.000 2.594 85 N HA 0.076 4.816 4.740 -0.000 0.000 0.280 85 N C -2.285 173.242 175.510 0.028 0.000 1.156 85 N CA -1.680 51.413 53.050 0.071 0.000 0.831 85 N CB 1.766 40.302 38.487 0.083 0.000 1.379 85 N HN -0.125 nan 8.380 nan 0.000 0.536 86 P HA -0.011 nan 4.420 nan 0.000 0.228 86 P C 0.329 177.622 177.300 -0.013 0.000 1.151 86 P CA 0.737 63.835 63.100 -0.003 0.000 0.770 86 P CB 0.505 32.205 31.700 -0.001 0.000 0.786 87 S N -0.851 114.844 115.700 -0.008 0.000 2.524 87 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 87 S C 0.743 175.304 174.600 -0.065 0.000 0.986 87 S CA -0.441 57.741 58.200 -0.029 0.000 0.911 87 S CB -0.389 62.806 63.200 -0.009 0.000 0.805 87 S HN 0.076 nan 8.310 nan 0.000 0.501 88 L N 3.480 124.681 121.223 -0.036 0.000 2.455 88 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 88 L C -0.030 176.802 176.870 -0.063 0.000 1.174 88 L CA 0.521 55.334 54.840 -0.044 0.000 0.869 88 L CB 0.189 42.260 42.059 0.019 0.000 1.130 88 L HN 0.011 nan 8.230 nan 0.000 0.474 89 R N 5.806 126.235 120.500 -0.117 0.000 2.562 89 R HA 0.534 4.874 4.340 -0.000 0.000 0.298 89 R C -1.100 175.249 176.300 0.083 0.000 0.961 89 R CA -0.954 55.125 56.100 -0.036 0.000 0.881 89 R CB 1.629 31.860 30.300 -0.114 0.000 1.159 89 R HN 0.492 nan 8.270 nan 0.000 0.450 90 I N 4.799 125.472 120.570 0.171 0.000 2.310 90 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 90 I C 0.268 176.621 176.117 0.394 0.000 1.073 90 I CA -0.311 61.151 61.300 0.270 0.000 1.216 90 I CB 0.554 38.723 38.000 0.282 0.000 1.415 90 I HN 0.503 nan 8.210 nan 0.000 0.480 91 M N 6.243 126.002 119.600 0.265 0.000 2.227 91 M HA 0.421 4.901 4.480 -0.000 0.000 0.316 91 M C -0.243 176.071 176.300 0.023 0.000 1.144 91 M CA -0.375 55.014 55.300 0.148 0.000 1.121 91 M CB 0.934 33.554 32.600 0.034 0.000 1.440 91 M HN 0.377 nan 8.290 nan 0.000 0.473 92 F N -1.278 118.433 119.950 -0.398 0.000 2.551 92 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 92 F C -0.623 175.045 175.800 -0.221 0.000 1.089 92 F CA -0.952 56.700 58.000 -0.580 0.000 0.915 92 F CB 1.012 39.101 39.000 -1.519 0.000 1.186 92 F HN 0.392 nan 8.300 nan 0.000 0.456 93 S N 3.826 119.508 115.700 -0.031 0.000 2.451 93 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 93 S C -0.417 174.388 174.600 0.341 0.000 1.116 93 S CA -0.604 57.664 58.200 0.112 0.000 1.093 93 S CB 1.002 64.401 63.200 0.333 0.000 1.017 93 S HN 0.568 nan 8.310 nan 0.000 0.482 94 I N 3.042 123.779 120.570 0.278 0.000 2.339 94 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 94 I C 0.961 177.293 176.117 0.359 0.000 0.994 94 I CA 0.017 61.525 61.300 0.347 0.000 1.191 94 I CB 0.934 39.113 38.000 0.298 0.000 1.343 94 I HN 0.918 nan 8.210 nan 0.000 0.458 95 G N 4.398 113.388 108.800 0.317 0.000 2.785 95 G HA2 0.279 4.239 3.960 -0.000 0.000 0.218 95 G HA3 0.279 4.239 3.960 -0.000 0.000 0.218 95 G C 0.089 174.622 174.900 -0.612 0.000 1.251 95 G CA 0.018 45.130 45.100 0.019 0.000 1.129 95 G HN 1.581 nan 8.290 nan 0.000 0.573 96 G N -1.998 106.374 108.800 -0.714 0.000 2.662 96 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 96 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 96 G C 0.724 175.184 174.900 -0.733 0.000 1.271 96 G CA 0.494 44.949 45.100 -1.076 0.000 0.816 96 G HN 1.982 nan 8.290 nan 0.000 0.608 97 W N 0.249 121.045 121.300 -0.841 0.000 2.302 97 W HA -0.236 4.424 4.660 -0.000 0.000 0.320 97 W C 2.122 178.168 176.519 -0.790 0.000 1.241 97 W CA 2.520 59.361 57.345 -0.838 0.000 1.264 97 W CB -0.334 28.543 29.460 -0.971 0.000 1.154 97 W HN 0.675 nan 8.180 nan 0.000 0.483 98 Y N -0.923 119.084 120.300 -0.488 0.000 2.181 98 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 98 Y C 2.469 178.100 175.900 -0.448 0.000 1.146 98 Y CA 2.071 59.877 58.100 -0.491 0.000 1.164 98 Y CB -1.193 37.058 38.460 -0.349 0.000 0.982 98 Y HN -0.098 nan 8.280 nan 0.000 0.515 99 Y N -0.660 119.446 120.300 -0.322 0.000 2.220 99 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 99 Y C 2.650 178.272 175.900 -0.463 0.000 1.129 99 Y CA 1.037 58.966 58.100 -0.285 0.000 1.161 99 Y CB -0.802 37.529 38.460 -0.214 0.000 0.997 99 Y HN 0.135 nan 8.280 nan 0.000 0.522 100 S N -0.314 115.045 115.700 -0.568 0.000 2.511 100 S HA 0.065 4.535 4.470 -0.000 0.000 0.214 100 S C 0.454 174.677 174.600 -0.630 0.000 0.997 100 S CA -0.273 57.405 58.200 -0.871 0.000 0.908 100 S CB -1.127 61.304 63.200 -1.282 0.000 0.803 100 S HN 0.496 nan 8.310 nan 0.000 0.504 101 N N 1.806 119.976 118.700 -0.883 0.000 2.340 101 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 101 N C 0.209 175.296 175.510 -0.706 0.000 1.296 101 N CA 0.178 52.595 53.050 -1.054 0.000 0.896 101 N CB 0.158 37.322 38.487 -2.205 0.000 1.127 101 N HN -0.158 nan 8.380 nan 0.000 0.442 102 D N 0.234 120.228 120.400 -0.675 0.000 2.172 102 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 102 D C 1.088 177.002 176.300 -0.643 0.000 0.999 102 D CA 1.506 54.967 54.000 -0.899 0.000 0.856 102 D CB -0.143 40.388 40.800 -0.447 0.000 0.934 102 D HN 0.559 nan 8.370 nan 0.000 0.453 103 L N -0.357 120.615 121.223 -0.419 0.000 2.700 103 L HA 0.322 4.662 4.340 -0.000 0.000 0.234 103 L C 1.272 178.013 176.870 -0.216 0.000 1.156 103 L CA -0.494 54.200 54.840 -0.245 0.000 0.946 103 L CB 0.309 42.274 42.059 -0.158 0.000 1.216 103 L HN -0.134 nan 8.230 nan 0.000 0.493 104 G N 0.146 108.767 108.800 -0.299 0.000 2.539 104 G HA2 0.303 4.263 3.960 -0.000 0.000 0.258 104 G HA3 0.303 4.263 3.960 -0.000 0.000 0.258 104 G C 1.244 176.102 174.900 -0.071 0.000 1.202 104 G CA 0.037 45.001 45.100 -0.227 0.000 0.851 104 G HN -0.000 nan 8.290 nan 0.000 0.556 105 V N -0.675 119.239 119.914 0.000 0.000 2.324 105 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 105 V C 1.970 178.091 176.094 0.044 0.000 1.060 105 V CA 2.439 64.768 62.300 0.049 0.000 1.042 105 V CB -0.659 31.231 31.823 0.112 0.000 0.650 105 V HN 0.459 nan 8.190 nan 0.000 0.450 106 S N -1.194 114.543 115.700 0.061 0.000 2.572 106 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 106 S C 1.478 176.105 174.600 0.046 0.000 0.963 106 S CA 0.223 58.441 58.200 0.030 0.000 0.939 106 S CB -0.643 62.568 63.200 0.018 0.000 0.804 106 S HN 0.813 nan 8.310 nan 0.000 0.480 107 H N 2.631 121.635 119.070 -0.110 0.000 2.292 107 H HA -0.238 4.317 4.556 -0.000 0.000 0.292 107 H C 2.216 177.467 175.328 -0.128 0.000 1.100 107 H CA 2.020 57.958 56.048 -0.182 0.000 1.238 107 H CB -0.211 29.436 29.762 -0.193 0.000 1.355 107 H HN 0.476 nan 8.280 nan 0.000 0.484 108 A N 0.813 123.520 122.820 -0.189 0.000 1.986 108 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 108 A C 2.251 179.656 177.584 -0.300 0.000 1.171 108 A CA 1.873 53.773 52.037 -0.229 0.000 0.640 108 A CB -0.810 18.135 19.000 -0.092 0.000 0.811 108 A HN 0.734 nan 8.150 nan 0.000 0.451 109 N N -1.807 116.715 118.700 -0.297 0.000 2.223 109 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 109 N C 1.499 176.609 175.510 -0.666 0.000 1.016 109 N CA 1.517 54.317 53.050 -0.416 0.000 0.863 109 N CB -0.313 37.913 38.487 -0.435 0.000 0.983 109 N HN 0.634 nan 8.380 nan 0.000 0.429 110 Y N 0.956 120.768 120.300 -0.812 0.000 2.184 110 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 110 Y C 2.467 177.730 175.900 -1.061 0.000 1.129 110 Y CA 0.577 57.939 58.100 -1.231 0.000 1.144 110 Y CB -0.698 36.511 38.460 -2.085 0.000 0.995 110 Y HN -0.148 nan 8.280 nan 0.000 0.513 111 V N 0.627 120.141 119.914 -0.666 0.000 2.287 111 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 111 V C 1.926 177.934 176.094 -0.143 0.000 1.053 111 V CA 2.157 64.330 62.300 -0.211 0.000 1.027 111 V CB -0.599 31.117 31.823 -0.178 0.000 0.646 111 V HN 0.468 nan 8.190 nan 0.000 0.447 112 N N 0.332 118.898 118.700 -0.222 0.000 2.270 112 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 112 N C 1.855 177.264 175.510 -0.169 0.000 1.016 112 N CA 1.465 54.421 53.050 -0.157 0.000 0.870 112 N CB -0.404 37.991 38.487 -0.154 0.000 0.979 112 N HN 0.493 nan 8.380 nan 0.000 0.431 113 A N 0.680 123.321 122.820 -0.298 0.000 1.972 113 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 113 A C 2.090 179.577 177.584 -0.161 0.000 1.169 113 A CA 1.542 53.392 52.037 -0.311 0.000 0.635 113 A CB -0.439 18.141 19.000 -0.700 0.000 0.810 113 A HN 0.218 nan 8.150 nan 0.000 0.446 114 V N -3.636 116.225 119.914 -0.087 0.000 3.647 114 V HA 0.148 4.268 4.120 -0.000 0.000 0.279 114 V C 1.515 177.660 176.094 0.084 0.000 1.314 114 V CA 0.805 63.149 62.300 0.074 0.000 1.125 114 V CB -0.414 31.559 31.823 0.251 0.000 0.907 114 V HN 0.384 nan 8.190 nan 0.000 0.434 115 K N 1.935 122.359 120.400 0.040 0.000 2.057 115 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 115 K C 1.161 177.785 176.600 0.041 0.000 1.049 115 K CA 1.882 58.194 56.287 0.041 0.000 0.931 115 K CB -0.182 32.326 32.500 0.014 0.000 0.714 115 K HN 0.788 nan 8.250 nan 0.000 0.440 116 T N -3.422 111.152 114.554 0.035 0.000 2.907 116 T HA 0.266 4.616 4.350 -0.000 0.000 0.290 116 T C -2.505 172.219 174.700 0.040 0.000 1.066 116 T CA -2.047 60.073 62.100 0.033 0.000 1.012 116 T CB 2.041 70.923 68.868 0.022 0.000 1.184 116 T HN -0.297 nan 8.240 nan 0.000 0.522 117 P HA 0.000 nan 4.420 nan 0.000 0.215 117 P C 1.615 178.937 177.300 0.035 0.000 1.153 117 P CA 1.567 64.688 63.100 0.035 0.000 0.853 117 P CB -0.233 31.483 31.700 0.027 0.000 0.788 118 A N -0.035 122.802 122.820 0.029 0.000 1.898 118 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 118 A C 2.382 179.988 177.584 0.036 0.000 1.181 118 A CA 2.252 54.305 52.037 0.027 0.000 0.620 118 A CB -1.594 17.417 19.000 0.018 0.000 0.819 118 A HN 0.329 nan 8.150 nan 0.000 0.442 119 S N -0.149 115.572 115.700 0.036 0.000 2.383 119 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 119 S C 2.022 176.679 174.600 0.096 0.000 1.026 119 S CA 1.061 59.287 58.200 0.043 0.000 0.981 119 S CB -0.451 62.756 63.200 0.010 0.000 0.818 119 S HN 0.597 nan 8.310 nan 0.000 0.472 120 R N 1.465 122.026 120.500 0.100 0.000 2.075 120 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 120 R C 2.816 179.195 176.300 0.132 0.000 1.126 120 R CA 1.247 57.442 56.100 0.157 0.000 0.963 120 R CB -0.847 29.522 30.300 0.116 0.000 0.858 120 R HN 0.569 nan 8.270 nan 0.000 0.435 121 A N 1.711 124.574 122.820 0.073 0.000 1.883 121 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 121 A C 2.108 179.711 177.584 0.033 0.000 1.186 121 A CA 1.659 53.719 52.037 0.038 0.000 0.624 121 A CB -0.415 18.601 19.000 0.026 0.000 0.822 121 A HN 0.245 nan 8.150 nan 0.000 0.444 122 K N -1.640 118.793 120.400 0.055 0.000 2.057 122 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 122 K C 1.849 178.491 176.600 0.071 0.000 1.049 122 K CA 1.688 58.005 56.287 0.050 0.000 0.931 122 K CB -0.345 32.187 32.500 0.054 0.000 0.714 122 K HN 0.394 nan 8.250 nan 0.000 0.440 123 F N 1.457 121.391 119.950 -0.027 0.000 2.102 123 F HA -0.087 4.440 4.527 0.000 0.000 0.298 123 F C 2.009 177.801 175.800 -0.012 0.000 1.105 123 F CA 1.405 59.383 58.000 -0.036 0.000 1.239 123 F CB -0.850 38.118 39.000 -0.053 0.000 0.991 123 F HN 0.092 nan 8.300 nan 0.000 0.474 124 A N 0.482 123.130 122.820 -0.287 0.000 1.892 124 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 124 A C 2.190 179.619 177.584 -0.259 0.000 1.188 124 A CA 1.881 53.708 52.037 -0.351 0.000 0.631 124 A CB -0.949 17.977 19.000 -0.125 0.000 0.822 124 A HN 0.556 nan 8.150 nan 0.000 0.447 125 Q N 0.174 119.890 119.800 -0.140 0.000 2.096 125 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 125 Q C 2.584 178.527 176.000 -0.096 0.000 0.982 125 Q CA 2.083 57.832 55.803 -0.090 0.000 0.850 125 Q CB -0.684 28.028 28.738 -0.043 0.000 0.901 125 Q HN 0.871 nan 8.270 nan 0.000 0.422 126 S N -0.403 115.228 115.700 -0.114 0.000 2.399 126 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 126 S C 2.321 176.869 174.600 -0.087 0.000 1.022 126 S CA 1.231 59.387 58.200 -0.074 0.000 0.983 126 S CB -0.665 62.519 63.200 -0.027 0.000 0.803 126 S HN 0.355 nan 8.310 nan 0.000 0.480 127 C N 1.143 120.318 119.300 -0.207 0.000 2.446 127 C HA 0.080 4.540 4.460 -0.000 0.000 0.277 127 C C 2.802 177.839 174.990 0.079 0.000 1.275 127 C CA 0.586 59.577 59.018 -0.045 0.000 1.727 127 C CB -1.324 26.265 27.740 -0.251 0.000 2.010 127 C HN 0.545 nan 8.230 nan 0.000 0.486 128 V N 0.652 120.545 119.914 -0.034 0.000 2.453 128 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 128 V C 2.591 178.675 176.094 -0.018 0.000 1.048 128 V CA 1.806 64.088 62.300 -0.030 0.000 1.049 128 V CB -0.746 31.032 31.823 -0.075 0.000 0.672 128 V HN 0.474 nan 8.190 nan 0.000 0.457 129 R N -0.167 120.324 120.500 -0.016 0.000 2.073 129 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 129 R C 2.296 178.622 176.300 0.044 0.000 1.134 129 R CA 1.599 57.700 56.100 0.000 0.000 0.952 129 R CB -0.179 30.123 30.300 0.003 0.000 0.850 129 R HN 0.319 nan 8.270 nan 0.000 0.433 130 I N 0.804 121.406 120.570 0.053 0.000 2.226 130 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 130 I C 2.460 178.635 176.117 0.097 0.000 1.100 130 I CA 1.361 62.711 61.300 0.084 0.000 1.374 130 I CB -0.841 37.039 38.000 -0.199 0.000 1.057 130 I HN 0.419 nan 8.210 nan 0.000 0.413 131 M N 0.446 120.087 119.600 0.069 0.000 2.080 131 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 131 M C 2.179 178.561 176.300 0.136 0.000 1.068 131 M CA 1.890 57.344 55.300 0.256 0.000 1.109 131 M CB -0.121 32.654 32.600 0.291 0.000 1.342 131 M HN 0.001 nan 8.290 nan 0.000 0.405 132 K N 0.104 120.512 120.400 0.014 0.000 2.062 132 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 132 K C 1.665 178.231 176.600 -0.057 0.000 1.051 132 K CA 1.488 57.749 56.287 -0.042 0.000 0.941 132 K CB -0.865 31.591 32.500 -0.072 0.000 0.719 132 K HN 0.426 nan 8.250 nan 0.000 0.440 133 D N -0.194 120.176 120.400 -0.050 0.000 2.144 133 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 133 D C 1.278 177.325 176.300 -0.421 0.000 0.984 133 D CA 1.205 55.079 54.000 -0.211 0.000 0.834 133 D CB 0.082 40.764 40.800 -0.197 0.000 0.955 133 D HN 0.204 nan 8.370 nan 0.000 0.465 134 Y N -1.208 119.007 120.300 -0.143 0.000 2.462 134 Y HA 0.331 4.881 4.550 0.000 0.000 0.261 134 Y C 1.790 177.403 175.900 -0.477 0.000 1.146 134 Y CA 0.429 58.340 58.100 -0.316 0.000 1.283 134 Y CB 0.779 39.031 38.460 -0.346 0.000 1.090 134 Y HN 0.065 nan 8.280 nan 0.000 0.526 135 G N -0.371 108.305 108.800 -0.206 0.000 2.132 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 135 G C -0.132 174.702 174.900 -0.110 0.000 1.000 135 G CA -0.510 44.493 45.100 -0.160 0.000 0.693 135 G HN 0.121 nan 8.290 nan 0.000 0.515 136 F N 0.480 120.496 119.950 0.111 0.000 2.403 136 F HA 0.443 4.970 4.527 0.000 0.000 0.320 136 F C 1.388 177.320 175.800 0.219 0.000 1.176 136 F CA -0.249 57.863 58.000 0.185 0.000 1.206 136 F CB 0.599 39.800 39.000 0.336 0.000 1.235 136 F HN -0.022 nan 8.300 nan 0.000 0.565 137 D N 0.055 120.742 120.400 0.478 0.000 2.398 137 D HA 0.285 4.925 4.640 -0.000 0.000 0.210 137 D C 0.604 177.161 176.300 0.428 0.000 1.094 137 D CA 0.439 54.698 54.000 0.431 0.000 0.839 137 D CB 0.818 41.777 40.800 0.266 0.000 0.963 137 D HN 0.617 nan 8.370 nan 0.000 0.506 138 G N -0.332 108.672 108.800 0.340 0.000 2.356 138 G HA2 0.364 4.324 3.960 -0.000 0.000 0.294 138 G HA3 0.364 4.324 3.960 -0.000 0.000 0.294 138 G C -1.793 173.084 174.900 -0.038 0.000 1.423 138 G CA -0.559 44.654 45.100 0.189 0.000 0.806 138 G HN -0.077 nan 8.290 nan 0.000 0.527 139 V N 0.586 120.379 119.914 -0.201 0.000 2.495 139 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 139 V C -0.878 174.988 176.094 -0.381 0.000 1.031 139 V CA -0.428 61.515 62.300 -0.595 0.000 0.871 139 V CB 1.707 33.292 31.823 -0.397 0.000 0.988 139 V HN 0.890 nan 8.190 nan 0.000 0.432 140 D N 3.901 124.024 120.400 -0.462 0.000 2.629 140 D HA 0.586 5.226 4.640 -0.000 0.000 0.250 140 D C -0.952 175.314 176.300 -0.057 0.000 1.126 140 D CA -0.313 53.590 54.000 -0.161 0.000 0.852 140 D CB 1.467 42.204 40.800 -0.105 0.000 1.335 140 D HN 0.447 nan 8.370 nan 0.000 0.518 141 I N 2.914 123.536 120.570 0.087 0.000 2.362 141 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 141 I C -0.693 175.582 176.117 0.264 0.000 0.994 141 I CA -0.770 60.665 61.300 0.225 0.000 1.158 141 I CB 1.831 40.029 38.000 0.331 0.000 1.315 141 I HN 0.312 nan 8.210 nan 0.000 0.451 142 D N 6.147 126.693 120.400 0.243 0.000 2.683 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.309 142 D C -0.790 175.487 176.300 -0.038 0.000 1.238 142 D CA -0.196 53.878 54.000 0.123 0.000 0.936 142 D CB 0.448 41.346 40.800 0.163 0.000 1.001 142 D HN 0.339 nan 8.370 nan 0.000 0.505 143 W N 2.080 123.232 121.300 -0.247 0.000 2.358 143 W HA 0.282 4.942 4.660 -0.000 0.000 0.307 143 W C -0.407 175.653 176.519 -0.766 0.000 1.203 143 W CA -0.965 56.068 57.345 -0.519 0.000 1.279 143 W CB 0.391 29.643 29.460 -0.347 0.000 1.264 143 W HN 0.065 nan 8.180 nan 0.000 0.474 144 E N 6.577 126.418 120.200 -0.599 0.000 2.546 144 E HA 0.241 4.591 4.350 -0.000 0.000 0.227 144 E C -1.518 174.560 176.600 -0.870 0.000 1.009 144 E CA -0.290 55.141 56.400 -1.615 0.000 0.813 144 E CB 0.779 29.697 29.700 -1.303 0.000 1.269 144 E HN 0.280 nan 8.360 nan 0.000 0.432 145 Y N 0.433 120.560 120.300 -0.288 0.000 2.609 145 Y HA 0.286 4.836 4.550 -0.000 0.000 0.336 145 Y C -2.405 172.972 175.900 -0.872 0.000 1.129 145 Y CA -2.630 55.133 58.100 -0.560 0.000 1.040 145 Y CB 1.591 39.901 38.460 -0.251 0.000 1.310 145 Y HN 0.232 nan 8.280 nan 0.000 0.460 146 P HA 0.065 nan 4.420 nan 0.000 0.268 146 P C -1.059 175.978 177.300 -0.439 0.000 1.205 146 P CA 0.043 62.257 63.100 -1.478 0.000 0.771 146 P CB 1.028 31.553 31.700 -1.959 0.000 0.858 147 Q N 0.913 120.611 119.800 -0.170 0.000 2.185 147 Q HA 0.422 4.762 4.340 -0.000 0.000 0.225 147 Q C 1.693 177.680 176.000 -0.021 0.000 0.983 147 Q CA -0.736 55.056 55.803 -0.018 0.000 0.950 147 Q CB 0.715 29.489 28.738 0.061 0.000 1.176 147 Q HN 0.427 nan 8.270 nan 0.000 0.510 148 A N 0.889 123.712 122.820 0.006 0.000 1.896 148 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 148 A C 2.020 179.616 177.584 0.020 0.000 1.206 148 A CA 2.617 54.659 52.037 0.009 0.000 0.647 148 A CB -1.298 17.704 19.000 0.002 0.000 0.828 148 A HN 0.823 nan 8.150 nan 0.000 0.455 149 A N -1.012 121.826 122.820 0.030 0.000 2.067 149 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 149 A C 1.743 179.361 177.584 0.056 0.000 1.158 149 A CA 1.551 53.614 52.037 0.043 0.000 0.661 149 A CB -0.361 18.667 19.000 0.048 0.000 0.801 149 A HN 0.676 nan 8.150 nan 0.000 0.452 150 E N -0.779 119.451 120.200 0.050 0.000 2.472 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 150 E C 1.505 178.133 176.600 0.046 0.000 1.033 150 E CA 0.195 56.642 56.400 0.079 0.000 0.886 150 E CB 0.248 30.019 29.700 0.118 0.000 0.944 150 E HN 0.347 nan 8.360 nan 0.000 0.492 151 V N 1.764 121.686 119.914 0.015 0.000 2.343 151 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 151 V C 1.554 177.731 176.094 0.138 0.000 1.051 151 V CA 1.927 64.266 62.300 0.065 0.000 1.036 151 V CB -0.305 31.558 31.823 0.068 0.000 0.654 151 V HN 0.238 nan 8.190 nan 0.000 0.451 152 D N 0.657 121.116 120.400 0.098 0.000 2.144 152 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 152 D C 2.196 178.559 176.300 0.104 0.000 0.984 152 D CA 1.602 55.654 54.000 0.087 0.000 0.834 152 D CB -0.528 40.310 40.800 0.064 0.000 0.955 152 D HN 0.472 nan 8.370 nan 0.000 0.465 153 G N 0.008 108.887 108.800 0.133 0.000 2.402 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 153 G C 1.484 176.511 174.900 0.211 0.000 1.162 153 G CA 0.262 45.453 45.100 0.151 0.000 0.777 153 G HN 0.238 nan 8.290 nan 0.000 0.539 154 F N 1.543 121.541 119.950 0.080 0.000 2.095 154 F HA -0.043 4.484 4.527 0.000 0.000 0.298 154 F C 2.423 178.258 175.800 0.059 0.000 1.104 154 F CA 1.182 59.236 58.000 0.091 0.000 1.232 154 F CB -0.282 38.675 39.000 -0.071 0.000 0.987 154 F HN 0.108 nan 8.300 nan 0.000 0.475 155 I N 0.246 120.817 120.570 0.001 0.000 2.179 155 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 155 I C 2.701 178.769 176.117 -0.081 0.000 1.088 155 I CA 1.359 62.593 61.300 -0.110 0.000 1.357 155 I CB -0.939 37.059 38.000 -0.003 0.000 1.051 155 I HN 0.246 nan 8.210 nan 0.000 0.409 156 A N 0.574 123.393 122.820 -0.003 0.000 1.933 156 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 156 A C 2.517 180.107 177.584 0.011 0.000 1.175 156 A CA 1.876 53.919 52.037 0.011 0.000 0.628 156 A CB -0.830 18.194 19.000 0.040 0.000 0.814 156 A HN 0.449 nan 8.150 nan 0.000 0.444 157 A N -0.226 122.615 122.820 0.035 0.000 1.902 157 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 157 A C 2.158 179.743 177.584 0.002 0.000 1.181 157 A CA 1.444 53.535 52.037 0.090 0.000 0.623 157 A CB -0.580 18.561 19.000 0.234 0.000 0.818 157 A HN 0.475 nan 8.150 nan 0.000 0.443 158 L N -0.918 120.228 121.223 -0.129 0.000 2.046 158 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 158 L C 2.885 179.696 176.870 -0.099 0.000 1.077 158 L CA 1.638 56.376 54.840 -0.169 0.000 0.747 158 L CB -0.660 41.206 42.059 -0.322 0.000 0.896 158 L HN 0.481 nan 8.230 nan 0.000 0.432 159 Q N -0.405 119.348 119.800 -0.079 0.000 2.084 159 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 159 Q C 2.130 178.111 176.000 -0.032 0.000 0.978 159 Q CA 1.563 57.338 55.803 -0.047 0.000 0.844 159 Q CB -0.090 28.629 28.738 -0.031 0.000 0.898 159 Q HN 0.292 nan 8.270 nan 0.000 0.426 160 E N 1.075 121.262 120.200 -0.022 0.000 2.077 160 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 160 E C 1.628 178.207 176.600 -0.036 0.000 0.989 160 E CA 1.109 57.499 56.400 -0.017 0.000 0.800 160 E CB -0.149 29.552 29.700 0.002 0.000 0.746 160 E HN 0.358 nan 8.360 nan 0.000 0.452 161 I N 0.090 120.628 120.570 -0.054 0.000 2.252 161 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 161 I C 2.476 178.564 176.117 -0.048 0.000 1.102 161 I CA 1.037 62.291 61.300 -0.076 0.000 1.385 161 I CB -0.260 37.677 38.000 -0.104 0.000 1.064 161 I HN 0.073 nan 8.210 nan 0.000 0.414 162 R N 1.207 121.683 120.500 -0.041 0.000 2.083 162 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 162 R C 2.136 178.431 176.300 -0.009 0.000 1.137 162 R CA 2.443 58.529 56.100 -0.023 0.000 0.951 162 R CB -1.292 28.990 30.300 -0.031 0.000 0.851 162 R HN 0.213 nan 8.270 nan 0.000 0.434 163 T N 1.478 116.024 114.554 -0.013 0.000 2.684 163 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 163 T C 1.773 176.474 174.700 0.001 0.000 1.036 163 T CA 1.742 63.840 62.100 -0.004 0.000 1.148 163 T CB -0.239 68.625 68.868 -0.007 0.000 0.863 163 T HN 0.164 nan 8.240 nan 0.000 0.436 164 L N 0.261 121.478 121.223 -0.010 0.000 2.056 164 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 164 L C 2.528 179.401 176.870 0.005 0.000 1.078 164 L CA 1.083 55.916 54.840 -0.012 0.000 0.749 164 L CB -0.621 41.416 42.059 -0.036 0.000 0.901 164 L HN 0.260 nan 8.230 nan 0.000 0.433 165 L N -0.397 120.833 121.223 0.012 0.000 2.056 165 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 165 L C 2.345 179.296 176.870 0.135 0.000 1.078 165 L CA 1.026 55.906 54.840 0.067 0.000 0.749 165 L CB -0.616 41.490 42.059 0.078 0.000 0.901 165 L HN 0.326 nan 8.230 nan 0.000 0.433 166 N N -0.023 118.724 118.700 0.079 0.000 2.120 166 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 166 N C 1.878 177.430 175.510 0.070 0.000 1.024 166 N CA 1.166 54.257 53.050 0.068 0.000 0.852 166 N CB -0.195 38.311 38.487 0.031 0.000 1.003 166 N HN 0.379 nan 8.380 nan 0.000 0.424 167 Q N -0.052 119.781 119.800 0.056 0.000 2.084 167 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 167 Q C 1.936 177.983 176.000 0.078 0.000 0.978 167 Q CA 1.253 57.085 55.803 0.049 0.000 0.844 167 Q CB -0.094 28.661 28.738 0.028 0.000 0.898 167 Q HN 0.267 nan 8.270 nan 0.000 0.426 168 Q N 0.015 119.880 119.800 0.108 0.000 2.124 168 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 168 Q C 1.887 178.087 176.000 0.334 0.000 0.977 168 Q CA 1.878 57.779 55.803 0.164 0.000 0.850 168 Q CB -0.323 28.445 28.738 0.050 0.000 0.901 168 Q HN 0.277 nan 8.270 nan 0.000 0.429 169 T N 0.816 115.582 114.554 0.353 0.000 2.684 169 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 169 T C 1.523 176.253 174.700 0.050 0.000 1.036 169 T CA 1.377 63.556 62.100 0.132 0.000 1.148 169 T CB -0.165 68.726 68.868 0.039 0.000 0.863 169 T HN 0.196 nan 8.240 nan 0.000 0.436 170 I N 1.498 122.103 120.570 0.058 0.000 2.202 170 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 170 I C 2.636 178.775 176.117 0.037 0.000 1.091 170 I CA 1.460 62.778 61.300 0.029 0.000 1.368 170 I CB -1.876 36.139 38.000 0.025 0.000 1.058 170 I HN 0.242 nan 8.210 nan 0.000 0.410 171 T N 0.854 115.444 114.554 0.059 0.000 2.881 171 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 171 T C 1.081 175.817 174.700 0.061 0.000 1.068 171 T CA 1.343 63.475 62.100 0.054 0.000 1.131 171 T CB -0.160 68.743 68.868 0.058 0.000 0.871 171 T HN 0.268 nan 8.240 nan 0.000 0.479 172 D N -0.131 120.324 120.400 0.091 0.000 2.363 172 D HA 0.276 4.916 4.640 -0.000 0.000 0.214 172 D C 1.346 177.658 176.300 0.019 0.000 1.093 172 D CA 0.212 54.263 54.000 0.084 0.000 0.837 172 D CB -0.060 40.859 40.800 0.198 0.000 0.948 172 D HN 0.373 nan 8.370 nan 0.000 0.507 173 G N 1.960 110.760 108.800 -0.000 0.000 2.305 173 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 173 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 173 G C 0.815 175.677 174.900 -0.064 0.000 1.036 173 G CA -0.157 44.928 45.100 -0.025 0.000 0.887 173 G HN 0.182 nan 8.290 nan 0.000 0.505 174 R N -0.648 119.783 120.500 -0.116 0.000 2.555 174 R HA 0.162 4.502 4.340 -0.000 0.000 0.272 174 R C 2.022 178.223 176.300 -0.166 0.000 1.089 174 R CA 0.171 56.147 56.100 -0.207 0.000 1.126 174 R CB 0.105 30.115 30.300 -0.482 0.000 1.250 174 R HN 0.579 nan 8.270 nan 0.000 0.551 175 Q N 0.393 120.135 119.800 -0.097 0.000 2.152 175 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 175 Q C 1.989 177.947 176.000 -0.069 0.000 0.985 175 Q CA 2.193 57.954 55.803 -0.071 0.000 0.863 175 Q CB -0.194 28.518 28.738 -0.044 0.000 0.904 175 Q HN 0.354 nan 8.270 nan 0.000 0.422 176 A N -0.715 122.063 122.820 -0.070 0.000 2.014 176 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 176 A C 0.818 178.361 177.584 -0.067 0.000 1.163 176 A CA 0.697 52.699 52.037 -0.057 0.000 0.652 176 A CB 0.233 19.204 19.000 -0.048 0.000 0.808 176 A HN 0.283 nan 8.150 nan 0.000 0.449 177 L N -0.076 121.084 121.223 -0.105 0.000 2.448 177 L HA 0.381 4.721 4.340 -0.000 0.000 0.257 177 L C -2.946 173.810 176.870 -0.190 0.000 1.504 177 L CA -1.839 52.933 54.840 -0.114 0.000 0.852 177 L CB 1.480 43.474 42.059 -0.107 0.000 1.051 177 L HN -0.138 nan 8.230 nan 0.000 0.518 178 P HA 0.022 nan 4.420 nan 0.000 0.266 178 P C -0.951 176.265 177.300 -0.140 0.000 1.193 178 P CA 0.293 63.285 63.100 -0.180 0.000 0.770 178 P CB 0.148 31.805 31.700 -0.072 0.000 0.836 179 Y N 1.049 121.368 120.300 0.031 0.000 2.597 179 Y HA 0.092 4.642 4.550 0.000 0.000 0.336 179 Y C 1.417 177.341 175.900 0.040 0.000 1.216 179 Y CA 0.835 58.964 58.100 0.048 0.000 1.463 179 Y CB 0.017 38.508 38.460 0.051 0.000 1.303 179 Y HN 0.345 nan 8.280 nan 0.000 0.576 180 Q N 1.643 121.579 119.800 0.226 0.000 2.359 180 Q HA 0.687 5.027 4.340 -0.000 0.000 0.275 180 Q C -1.678 174.375 176.000 0.088 0.000 1.082 180 Q CA -1.394 54.492 55.803 0.137 0.000 0.849 180 Q CB 2.754 31.599 28.738 0.179 0.000 1.377 180 Q HN 0.525 nan 8.270 nan 0.000 0.452 181 L N 0.693 121.940 121.223 0.039 0.000 2.409 181 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 181 L C -1.139 175.737 176.870 0.011 0.000 0.980 181 L CA 0.090 54.928 54.840 -0.004 0.000 0.826 181 L CB 2.134 44.177 42.059 -0.028 0.000 1.268 181 L HN 0.828 nan 8.230 nan 0.000 0.407 182 T N 2.726 117.290 114.554 0.016 0.000 2.865 182 T HA 0.840 5.190 4.350 -0.000 0.000 0.294 182 T C -0.407 174.333 174.700 0.068 0.000 1.119 182 T CA -0.599 61.537 62.100 0.061 0.000 1.007 182 T CB 1.603 70.525 68.868 0.089 0.000 1.225 182 T HN 0.856 nan 8.240 nan 0.000 0.515 183 I N -1.968 118.671 120.570 0.114 0.000 2.994 183 I HA 0.884 5.054 4.170 -0.000 0.000 0.306 183 I C -0.761 175.467 176.117 0.185 0.000 1.195 183 I CA -1.888 59.511 61.300 0.165 0.000 1.001 183 I CB 1.903 40.031 38.000 0.213 0.000 1.244 183 I HN 0.932 nan 8.210 nan 0.000 0.437 184 A N 2.727 125.675 122.820 0.212 0.000 2.276 184 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 184 A C 0.184 177.915 177.584 0.245 0.000 1.235 184 A CA -0.029 52.137 52.037 0.214 0.000 0.867 184 A CB 0.135 19.253 19.000 0.197 0.000 1.137 184 A HN 1.091 nan 8.150 nan 0.000 0.527 185 G N 0.760 109.707 108.800 0.244 0.000 2.441 185 G HA2 0.630 4.590 3.960 -0.000 0.000 0.334 185 G HA3 0.630 4.590 3.960 -0.000 0.000 0.334 185 G C 0.213 175.277 174.900 0.273 0.000 1.161 185 G CA -0.061 45.235 45.100 0.328 0.000 0.935 185 G HN 1.359 nan 8.290 nan 0.000 0.488 186 A N -0.532 122.357 122.820 0.115 0.000 2.483 186 A HA 0.520 4.840 4.320 -0.000 0.000 0.238 186 A C 1.292 178.874 177.584 -0.003 0.000 1.070 186 A CA 0.560 52.470 52.037 -0.210 0.000 0.770 186 A CB 0.457 19.087 19.000 -0.616 0.000 1.008 186 A HN 1.500 nan 8.150 nan 0.000 0.497 187 G N 0.925 109.700 108.800 -0.040 0.000 3.453 187 G HA2 0.479 4.439 3.960 -0.000 0.000 0.263 187 G HA3 0.479 4.439 3.960 -0.000 0.000 0.263 187 G C 0.362 175.249 174.900 -0.021 0.000 1.060 187 G CA 0.581 45.663 45.100 -0.029 0.000 0.793 187 G HN 1.254 nan 8.290 nan 0.000 0.532 188 G N -1.204 107.579 108.800 -0.029 0.000 2.638 188 G HA2 0.541 4.501 3.960 -0.000 0.000 0.302 188 G HA3 0.541 4.501 3.960 -0.000 0.000 0.302 188 G C 0.772 175.596 174.900 -0.127 0.000 1.365 188 G CA 0.316 45.398 45.100 -0.030 0.000 0.987 188 G HN 0.322 nan 8.290 nan 0.000 0.495 189 A N 1.318 124.004 122.820 -0.224 0.000 1.986 189 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 189 A C 1.873 179.146 177.584 -0.518 0.000 1.171 189 A CA 1.674 53.431 52.037 -0.467 0.000 0.640 189 A CB -0.557 18.109 19.000 -0.556 0.000 0.811 189 A HN 0.633 nan 8.150 nan 0.000 0.451 190 F N -1.687 118.155 119.950 -0.180 0.000 2.075 190 F HA -0.095 4.432 4.527 0.000 0.000 0.297 190 F C 2.077 177.690 175.800 -0.312 0.000 1.113 190 F CA 1.375 59.220 58.000 -0.259 0.000 1.218 190 F CB -0.664 38.142 39.000 -0.323 0.000 0.984 190 F HN 0.198 nan 8.300 nan 0.000 0.472 191 F N -0.489 119.414 119.950 -0.079 0.000 2.259 191 F HA -0.076 4.451 4.527 0.000 0.000 0.298 191 F C 2.153 177.653 175.800 -0.499 0.000 1.088 191 F CA 0.476 58.329 58.000 -0.245 0.000 1.358 191 F CB -0.955 37.830 39.000 -0.359 0.000 1.040 191 F HN -0.112 nan 8.300 nan 0.000 0.505 192 L N 0.454 121.453 121.223 -0.374 0.000 2.079 192 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 192 L C 2.569 179.012 176.870 -0.712 0.000 1.081 192 L CA 2.134 56.567 54.840 -0.678 0.000 0.752 192 L CB -1.219 40.547 42.059 -0.488 0.000 0.896 192 L HN 0.201 nan 8.230 nan 0.000 0.433 193 S N -0.961 114.441 115.700 -0.497 0.000 2.465 193 S HA -0.240 4.230 4.470 -0.000 0.000 0.241 193 S C 2.037 176.460 174.600 -0.294 0.000 1.000 193 S CA 1.034 58.986 58.200 -0.413 0.000 0.964 193 S CB -0.700 62.289 63.200 -0.351 0.000 0.763 193 S HN 0.584 nan 8.310 nan 0.000 0.512 194 R N 0.305 120.639 120.500 -0.276 0.000 2.096 194 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 194 R C 1.687 177.944 176.300 -0.070 0.000 1.127 194 R CA 1.870 57.899 56.100 -0.118 0.000 0.968 194 R CB -0.362 29.949 30.300 0.019 0.000 0.861 194 R HN 0.906 nan 8.270 nan 0.000 0.440 195 Y N -5.060 115.193 120.300 -0.078 0.000 2.563 195 Y HA 0.231 4.781 4.550 -0.000 0.000 0.250 195 Y C 1.337 177.214 175.900 -0.039 0.000 1.126 195 Y CA -1.295 56.767 58.100 -0.064 0.000 1.231 195 Y CB -0.715 37.695 38.460 -0.082 0.000 1.288 195 Y HN -0.121 nan 8.280 nan 0.000 0.537 196 Y N 2.824 122.857 120.300 -0.445 0.000 2.139 196 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 196 Y C 2.678 178.467 175.900 -0.186 0.000 1.179 196 Y CA 2.530 60.410 58.100 -0.366 0.000 1.161 196 Y CB -0.510 37.661 38.460 -0.481 0.000 0.970 196 Y HN 0.361 nan 8.280 nan 0.000 0.511 197 S N -0.783 114.808 115.700 -0.183 0.000 2.442 197 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 197 S C 1.366 175.876 174.600 -0.149 0.000 1.007 197 S CA 1.421 59.484 58.200 -0.227 0.000 0.965 197 S CB -0.373 62.738 63.200 -0.148 0.000 0.773 197 S HN 0.559 nan 8.310 nan 0.000 0.504 198 K N 0.349 120.711 120.400 -0.063 0.000 2.593 198 K HA 0.431 4.751 4.320 -0.000 0.000 0.208 198 K C 0.962 177.578 176.600 0.028 0.000 1.051 198 K CA -0.215 56.072 56.287 -0.000 0.000 1.111 198 K CB 0.129 32.659 32.500 0.049 0.000 0.849 198 K HN 0.239 nan 8.250 nan 0.000 0.479 199 L N 0.789 121.994 121.223 -0.031 0.000 2.043 199 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 199 L C 2.408 179.296 176.870 0.029 0.000 1.075 199 L CA 1.717 56.571 54.840 0.023 0.000 0.752 199 L CB -0.390 41.595 42.059 -0.123 0.000 0.891 199 L HN 0.363 nan 8.230 nan 0.000 0.432 200 A N -0.736 122.080 122.820 -0.006 0.000 1.883 200 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 200 A C 2.111 179.705 177.584 0.017 0.000 1.186 200 A CA 1.806 53.851 52.037 0.013 0.000 0.624 200 A CB -0.511 18.495 19.000 0.010 0.000 0.822 200 A HN 0.536 nan 8.150 nan 0.000 0.444 201 Q N -0.799 119.010 119.800 0.016 0.000 2.119 201 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 201 Q C 2.006 178.005 176.000 -0.002 0.000 0.972 201 Q CA 1.350 57.158 55.803 0.009 0.000 0.847 201 Q CB -0.259 28.488 28.738 0.016 0.000 0.903 201 Q HN 0.749 nan 8.270 nan 0.000 0.433 202 I N -0.279 120.303 120.570 0.019 0.000 2.252 202 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 202 I C 1.955 178.065 176.117 -0.012 0.000 1.102 202 I CA 0.782 62.080 61.300 -0.004 0.000 1.385 202 I CB 0.051 38.093 38.000 0.070 0.000 1.064 202 I HN 0.024 nan 8.210 nan 0.000 0.414 203 V N 0.646 120.579 119.914 0.031 0.000 2.788 203 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 203 V C 2.603 178.698 176.094 0.001 0.000 1.068 203 V CA 1.270 63.591 62.300 0.035 0.000 1.090 203 V CB -0.607 31.264 31.823 0.079 0.000 0.710 203 V HN 0.425 nan 8.190 nan 0.000 0.467 204 A N 1.595 124.412 122.820 -0.005 0.000 1.892 204 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 204 A C 0.634 178.199 177.584 -0.032 0.000 1.188 204 A CA 2.323 54.350 52.037 -0.016 0.000 0.631 204 A CB -1.780 17.213 19.000 -0.012 0.000 0.822 204 A HN 0.596 nan 8.150 nan 0.000 0.447 205 P HA 0.175 nan 4.420 nan 0.000 0.249 205 P C -0.026 177.241 177.300 -0.055 0.000 1.229 205 P CA 0.344 63.413 63.100 -0.052 0.000 0.788 205 P CB -0.069 31.590 31.700 -0.068 0.000 1.072 206 L N -0.183 121.008 121.223 -0.052 0.000 2.360 206 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 206 L C 1.408 178.215 176.870 -0.105 0.000 1.057 206 L CA -0.679 54.129 54.840 -0.053 0.000 0.803 206 L CB 0.880 42.929 42.059 -0.016 0.000 1.207 206 L HN -0.282 nan 8.230 nan 0.000 0.445 207 D N 0.058 120.366 120.400 -0.153 0.000 2.183 207 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 207 D C -0.562 175.339 176.300 -0.663 0.000 0.962 207 D CA 1.649 55.408 54.000 -0.402 0.000 0.849 207 D CB 0.435 41.017 40.800 -0.363 0.000 0.978 207 D HN 0.290 nan 8.370 nan 0.000 0.488 208 Y N -0.703 119.594 120.300 -0.005 0.000 2.552 208 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 208 Y C -0.692 175.213 175.900 0.008 0.000 1.094 208 Y CA -0.930 57.164 58.100 -0.011 0.000 1.028 208 Y CB 2.013 40.438 38.460 -0.057 0.000 1.321 208 Y HN -0.287 nan 8.280 nan 0.000 0.456 209 I N 3.342 124.039 120.570 0.212 0.000 2.354 209 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 209 I C -1.210 174.980 176.117 0.122 0.000 1.007 209 I CA -0.615 60.779 61.300 0.156 0.000 1.167 209 I CB 0.454 38.551 38.000 0.161 0.000 1.320 209 I HN 0.577 nan 8.210 nan 0.000 0.458 210 N N 8.870 127.642 118.700 0.120 0.000 2.469 210 N HA 0.312 5.052 4.740 -0.000 0.000 0.239 210 N C -0.727 174.841 175.510 0.097 0.000 1.053 210 N CA -0.189 52.918 53.050 0.096 0.000 0.937 210 N CB 1.189 39.749 38.487 0.122 0.000 1.163 210 N HN 0.562 nan 8.380 nan 0.000 0.509 211 L N 1.735 122.981 121.223 0.037 0.000 2.360 211 L HA 0.263 4.603 4.340 -0.000 0.000 0.276 211 L C 1.191 178.050 176.870 -0.018 0.000 1.121 211 L CA 0.015 54.850 54.840 -0.008 0.000 0.845 211 L CB 0.514 42.506 42.059 -0.111 0.000 1.143 211 L HN 0.333 nan 8.230 nan 0.000 0.452 212 M N 3.538 123.072 119.600 -0.110 0.000 3.596 212 M HA 0.050 4.529 4.480 -0.000 0.000 0.219 212 M C 0.338 176.331 176.300 -0.513 0.000 1.471 212 M CA -0.148 54.871 55.300 -0.469 0.000 1.644 212 M CB -0.330 32.002 32.600 -0.447 0.000 1.083 212 M HN 0.590 nan 8.290 nan 0.000 0.579 213 T N 0.178 114.592 114.554 -0.232 0.000 4.320 213 T HA 0.255 4.605 4.350 -0.000 0.000 0.221 213 T C -0.491 174.266 174.700 0.095 0.000 0.896 213 T CA -0.201 61.869 62.100 -0.051 0.000 0.928 213 T CB -1.111 67.777 68.868 0.033 0.000 1.369 213 T HN 0.563 nan 8.240 nan 0.000 0.836 214 Y N -3.149 117.193 120.300 0.071 0.000 2.895 214 Y HA 0.521 5.071 4.550 0.000 0.000 0.339 214 Y C -0.428 175.545 175.900 0.121 0.000 1.363 214 Y CA -1.674 56.473 58.100 0.078 0.000 1.085 214 Y CB -0.093 38.404 38.460 0.061 0.000 1.500 214 Y HN 0.080 nan 8.280 nan 0.000 0.442 215 D N 0.065 120.705 120.400 0.399 0.000 2.911 215 D HA -0.158 4.482 4.640 -0.000 0.000 0.227 215 D C 0.276 176.793 176.300 0.362 0.000 1.164 215 D CA 1.275 55.520 54.000 0.408 0.000 0.782 215 D CB -0.924 40.029 40.800 0.257 0.000 1.094 215 D HN 0.691 nan 8.370 nan 0.000 0.425 216 L N -1.576 119.787 121.223 0.233 0.000 2.612 216 L HA 0.383 4.723 4.340 -0.000 0.000 0.230 216 L C 1.024 177.974 176.870 0.133 0.000 1.140 216 L CA 0.530 55.450 54.840 0.132 0.000 0.896 216 L CB -0.067 42.013 42.059 0.036 0.000 1.065 216 L HN 0.197 nan 8.230 nan 0.000 0.447 217 A N -0.606 122.330 122.820 0.193 0.000 2.594 217 A HA 0.838 5.158 4.320 -0.000 0.000 0.295 217 A C -0.465 176.966 177.584 -0.255 0.000 1.071 217 A CA 0.047 52.117 52.037 0.055 0.000 0.685 217 A CB 1.699 20.778 19.000 0.132 0.000 1.285 217 A HN 0.097 nan 8.150 nan 0.000 0.405 218 G N -0.189 108.170 108.800 -0.735 0.000 2.356 218 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 218 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 218 G C -2.793 171.458 174.900 -1.082 0.000 1.423 218 G CA -0.003 44.179 45.100 -1.529 0.000 0.806 218 G HN 0.439 nan 8.290 nan 0.000 0.527 219 P HA -0.038 nan 4.420 nan 0.000 0.228 219 P C 1.258 178.621 177.300 0.106 0.000 1.151 219 P CA 1.229 64.171 63.100 -0.263 0.000 0.770 219 P CB -0.088 31.512 31.700 -0.166 0.000 0.786 220 W N -0.113 121.288 121.300 0.167 0.000 2.699 220 W HA 0.201 4.861 4.660 -0.000 0.000 0.249 220 W C 0.317 176.938 176.519 0.169 0.000 1.280 220 W CA -0.076 57.353 57.345 0.140 0.000 1.345 220 W CB -0.962 28.538 29.460 0.067 0.000 1.128 220 W HN -0.223 nan 8.180 nan 0.000 0.642 221 E N 0.921 121.131 120.200 0.016 0.000 2.204 221 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 221 E C 1.226 177.985 176.600 0.264 0.000 0.974 221 E CA 0.188 56.677 56.400 0.149 0.000 0.815 221 E CB 1.613 31.369 29.700 0.093 0.000 1.119 221 E HN 0.136 nan 8.360 nan 0.000 0.393 222 K N 1.606 122.109 120.400 0.173 0.000 2.288 222 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 222 K C 0.907 177.601 176.600 0.158 0.000 1.048 222 K CA 0.868 57.233 56.287 0.128 0.000 0.956 222 K CB 0.015 32.524 32.500 0.016 0.000 0.746 222 K HN 0.222 nan 8.250 nan 0.000 0.461 223 V N 2.543 122.511 119.914 0.089 0.000 2.409 223 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 223 V C 0.125 176.120 176.094 -0.164 0.000 1.020 223 V CA -0.170 62.121 62.300 -0.015 0.000 0.848 223 V CB 0.960 32.740 31.823 -0.071 0.000 0.990 223 V HN 0.592 nan 8.190 nan 0.000 0.430 224 T N 3.966 118.254 114.554 -0.442 0.000 2.906 224 T HA 0.307 4.657 4.350 -0.000 0.000 0.320 224 T C -0.077 174.251 174.700 -0.620 0.000 1.088 224 T CA 0.049 61.525 62.100 -1.039 0.000 1.120 224 T CB 0.658 68.626 68.868 -1.500 0.000 1.000 224 T HN 0.987 nan 8.240 nan 0.000 0.550 225 N N -0.946 117.473 118.700 -0.468 0.000 3.046 225 N HA 0.185 4.925 4.740 -0.000 0.000 0.243 225 N C -1.698 173.764 175.510 -0.079 0.000 1.452 225 N CA -0.732 52.228 53.050 -0.151 0.000 0.882 225 N CB 1.019 39.557 38.487 0.086 0.000 1.425 225 N HN 0.718 nan 8.380 nan 0.000 0.517 226 H N 1.042 120.206 119.070 0.156 0.000 2.732 226 H HA 0.089 4.645 4.556 0.000 0.000 0.351 226 H C 0.358 175.752 175.328 0.111 0.000 1.090 226 H CA 0.380 56.497 56.048 0.114 0.000 1.431 226 H CB 1.234 31.011 29.762 0.024 0.000 1.447 226 H HN 0.580 nan 8.280 nan 0.000 0.582 227 Q N 1.555 121.473 119.800 0.197 0.000 2.424 227 Q HA 0.258 4.598 4.340 -0.000 0.000 0.204 227 Q C 0.345 176.448 176.000 0.172 0.000 0.933 227 Q CA 0.630 56.543 55.803 0.184 0.000 0.929 227 Q CB 0.824 29.678 28.738 0.194 0.000 1.037 227 Q HN 0.493 nan 8.270 nan 0.000 0.511 228 A N 0.542 123.446 122.820 0.140 0.000 3.106 228 A HA 0.680 5.000 4.320 -0.000 0.000 0.227 228 A C -0.108 177.487 177.584 0.019 0.000 0.920 228 A CA -0.263 51.838 52.037 0.107 0.000 1.088 228 A CB 0.150 19.239 19.000 0.148 0.000 1.233 228 A HN 0.361 nan 8.150 nan 0.000 0.503 229 A N 0.064 122.891 122.820 0.012 0.000 2.520 229 A HA 0.409 4.729 4.320 -0.000 0.000 0.245 229 A C 1.168 178.651 177.584 -0.168 0.000 1.072 229 A CA 0.199 52.180 52.037 -0.093 0.000 0.761 229 A CB 0.090 19.070 19.000 -0.034 0.000 1.004 229 A HN 1.343 nan 8.150 nan 0.000 0.499 230 L N 2.955 124.001 121.223 -0.294 0.000 2.023 230 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 230 L C 0.130 176.594 176.870 -0.677 0.000 1.073 230 L CA 1.736 56.238 54.840 -0.564 0.000 0.745 230 L CB -0.490 41.151 42.059 -0.697 0.000 0.900 230 L HN 0.606 nan 8.230 nan 0.000 0.435 231 F N -1.156 118.735 119.950 -0.099 0.000 2.618 231 F HA 0.657 5.184 4.527 -0.000 0.000 0.332 231 F C 0.942 176.715 175.800 -0.045 0.000 1.061 231 F CA -0.872 57.103 58.000 -0.043 0.000 0.974 231 F CB 0.371 39.357 39.000 -0.023 0.000 1.310 231 F HN -0.109 nan 8.300 nan 0.000 0.491 232 G N -0.366 108.564 108.800 0.217 0.000 2.476 232 G HA2 0.404 4.364 3.960 -0.000 0.000 0.286 232 G HA3 0.404 4.364 3.960 -0.000 0.000 0.286 232 G C -1.681 173.246 174.900 0.044 0.000 1.177 232 G CA -0.203 44.954 45.100 0.096 0.000 0.870 232 G HN 0.504 nan 8.290 nan 0.000 0.528 233 D N 0.667 121.065 120.400 -0.003 0.000 2.440 233 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 233 D C 1.188 177.430 176.300 -0.097 0.000 1.084 233 D CA -0.163 53.821 54.000 -0.027 0.000 0.843 233 D CB 1.453 42.270 40.800 0.030 0.000 1.097 233 D HN 0.310 nan 8.370 nan 0.000 0.531 234 A N 3.539 126.317 122.820 -0.071 0.000 2.032 234 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 234 A C 1.916 179.406 177.584 -0.157 0.000 1.165 234 A CA 1.963 53.945 52.037 -0.093 0.000 0.645 234 A CB -0.344 18.622 19.000 -0.057 0.000 0.807 234 A HN 0.611 nan 8.150 nan 0.000 0.453 235 A N -0.671 122.046 122.820 -0.172 0.000 2.167 235 A HA 0.434 4.754 4.320 -0.000 0.000 0.214 235 A C 1.405 178.608 177.584 -0.636 0.000 1.151 235 A CA 0.843 52.742 52.037 -0.229 0.000 0.735 235 A CB -0.727 18.249 19.000 -0.040 0.000 0.802 235 A HN 0.716 nan 8.150 nan 0.000 0.467 236 G N 0.257 108.546 108.800 -0.852 0.000 2.528 236 G HA2 0.487 4.447 3.960 -0.000 0.000 0.289 236 G HA3 0.487 4.447 3.960 -0.000 0.000 0.289 236 G C -2.327 172.190 174.900 -0.638 0.000 1.192 236 G CA -1.334 42.950 45.100 -1.360 0.000 0.921 236 G HN 0.178 nan 8.290 nan 0.000 0.512 237 P HA 0.194 nan 4.420 nan 0.000 0.271 237 P C -0.044 177.050 177.300 -0.344 0.000 1.233 237 P CA 0.101 62.967 63.100 -0.389 0.000 0.789 237 P CB 0.902 32.375 31.700 -0.377 0.000 0.951 238 T N -2.279 112.016 114.554 -0.432 0.000 2.916 238 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 238 T C -0.787 173.599 174.700 -0.522 0.000 1.064 238 T CA -0.558 61.370 62.100 -0.287 0.000 1.011 238 T CB 1.026 69.809 68.868 -0.142 0.000 1.152 238 T HN 0.199 nan 8.240 nan 0.000 0.510 239 F N -0.484 119.394 119.950 -0.119 0.000 2.620 239 F HA 0.525 5.052 4.527 -0.000 0.000 0.320 239 F C -0.444 175.514 175.800 0.265 0.000 1.069 239 F CA -1.501 56.555 58.000 0.093 0.000 0.953 239 F CB 1.409 40.474 39.000 0.109 0.000 1.322 239 F HN 0.758 nan 8.300 nan 0.000 0.479 240 Y N 2.200 122.797 120.300 0.495 0.000 2.526 240 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 240 Y C 0.480 176.563 175.900 0.304 0.000 1.156 240 Y CA -0.069 58.244 58.100 0.355 0.000 1.419 240 Y CB 0.303 38.971 38.460 0.347 0.000 1.250 240 Y HN 0.460 nan 8.280 nan 0.000 0.540 241 N N 5.357 123.916 118.700 -0.234 0.000 2.663 241 N HA 0.119 4.859 4.740 -0.000 0.000 0.250 241 N C 0.550 175.802 175.510 -0.429 0.000 1.129 241 N CA 0.583 53.429 53.050 -0.340 0.000 0.995 241 N CB 0.685 38.885 38.487 -0.478 0.000 1.324 241 N HN 0.906 nan 8.380 nan 0.000 0.512 242 A N 4.094 126.750 122.820 -0.274 0.000 2.032 242 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 242 A C 2.093 179.412 177.584 -0.442 0.000 1.165 242 A CA 0.972 52.913 52.037 -0.160 0.000 0.645 242 A CB -0.339 18.490 19.000 -0.285 0.000 0.807 242 A HN 0.726 nan 8.150 nan 0.000 0.453 243 L N -0.363 120.376 121.223 -0.807 0.000 2.191 243 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 243 L C 2.675 178.723 176.870 -1.370 0.000 1.103 243 L CA 1.551 55.626 54.840 -1.275 0.000 0.769 243 L CB -0.570 40.330 42.059 -1.931 0.000 0.908 243 L HN 0.623 nan 8.230 nan 0.000 0.438 244 R N -0.198 119.736 120.500 -0.944 0.000 2.285 244 R HA -0.098 4.242 4.340 -0.000 0.000 0.213 244 R C 1.014 177.152 176.300 -0.270 0.000 1.068 244 R CA 0.873 56.696 56.100 -0.463 0.000 1.004 244 R CB -0.153 30.027 30.300 -0.200 0.000 0.873 244 R HN 0.294 nan 8.270 nan 0.000 0.467 245 E N 0.801 120.845 120.200 -0.260 0.000 2.481 245 E HA 0.226 4.576 4.350 -0.000 0.000 0.198 245 E C 0.125 176.614 176.600 -0.185 0.000 1.027 245 E CA 0.202 56.524 56.400 -0.130 0.000 0.900 245 E CB 1.042 30.728 29.700 -0.023 0.000 0.993 245 E HN 0.422 nan 8.360 nan 0.000 0.482 246 A N 1.671 124.305 122.820 -0.310 0.000 2.386 246 A HA 0.102 4.422 4.320 -0.000 0.000 0.248 246 A C 0.568 178.024 177.584 -0.212 0.000 1.082 246 A CA -0.321 51.557 52.037 -0.265 0.000 0.789 246 A CB 0.066 18.878 19.000 -0.312 0.000 1.025 246 A HN -0.016 nan 8.150 nan 0.000 0.490 247 N N 1.416 120.025 118.700 -0.152 0.000 3.103 247 N HA 0.172 4.912 4.740 -0.000 0.000 0.305 247 N C 0.444 175.863 175.510 -0.152 0.000 1.232 247 N CA 0.205 53.187 53.050 -0.114 0.000 1.190 247 N CB -0.624 37.827 38.487 -0.061 0.000 1.461 247 N HN 0.607 nan 8.380 nan 0.000 0.538 248 L N 0.010 121.075 121.223 -0.264 0.000 2.298 248 L HA 0.244 4.584 4.340 -0.000 0.000 0.209 248 L C 1.617 178.394 176.870 -0.156 0.000 1.084 248 L CA 0.519 55.092 54.840 -0.444 0.000 0.816 248 L CB -0.126 41.225 42.059 -1.179 0.000 0.967 248 L HN 0.552 nan 8.230 nan 0.000 0.460 249 G N -1.297 107.492 108.800 -0.019 0.000 2.143 249 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 249 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 249 G C -0.170 174.932 174.900 0.337 0.000 0.981 249 G CA -0.281 44.908 45.100 0.149 0.000 0.665 249 G HN 0.096 nan 8.290 nan 0.000 0.528 250 W N 1.540 122.888 121.300 0.080 0.000 2.183 250 W HA 0.673 5.333 4.660 0.000 0.000 0.348 250 W C 1.238 177.817 176.519 0.100 0.000 1.257 250 W CA -0.736 56.657 57.345 0.080 0.000 1.324 250 W CB 0.295 29.804 29.460 0.081 0.000 1.144 250 W HN 0.544 nan 8.180 nan 0.000 0.622 251 S N 0.199 116.106 115.700 0.345 0.000 2.624 251 S HA 0.035 4.505 4.470 -0.000 0.000 0.263 251 S C 0.610 175.401 174.600 0.319 0.000 1.287 251 S CA -0.453 57.922 58.200 0.292 0.000 0.990 251 S CB 0.715 64.061 63.200 0.244 0.000 0.950 251 S HN 0.597 nan 8.310 nan 0.000 0.561 252 W N 1.202 122.591 121.300 0.149 0.000 2.338 252 W HA -0.081 4.579 4.660 -0.000 0.000 0.304 252 W C 2.126 178.712 176.519 0.113 0.000 1.212 252 W CA 1.747 59.168 57.345 0.128 0.000 1.264 252 W CB -0.135 29.385 29.460 0.100 0.000 1.142 252 W HN 0.789 nan 8.180 nan 0.000 0.512 253 E N 0.386 120.871 120.200 0.476 0.000 2.077 253 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 253 E C 1.820 178.437 176.600 0.028 0.000 0.989 253 E CA 1.870 58.441 56.400 0.284 0.000 0.800 253 E CB -0.567 29.292 29.700 0.265 0.000 0.746 253 E HN 0.565 nan 8.360 nan 0.000 0.452 254 E N 0.646 120.878 120.200 0.054 0.000 2.072 254 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 254 E C 2.351 178.989 176.600 0.063 0.000 0.985 254 E CA 0.642 57.026 56.400 -0.026 0.000 0.801 254 E CB -0.104 29.554 29.700 -0.070 0.000 0.750 254 E HN 0.157 nan 8.360 nan 0.000 0.452 255 L N 0.610 121.931 121.223 0.163 0.000 2.017 255 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 255 L C 2.562 179.364 176.870 -0.114 0.000 1.073 255 L CA 1.274 56.231 54.840 0.195 0.000 0.745 255 L CB -0.587 41.546 42.059 0.123 0.000 0.894 255 L HN 0.172 nan 8.230 nan 0.000 0.432 256 T N -0.198 114.122 114.554 -0.390 0.000 2.746 256 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 256 T C 1.834 176.339 174.700 -0.325 0.000 1.039 256 T CA 1.727 63.520 62.100 -0.512 0.000 1.142 256 T CB -0.263 68.026 68.868 -0.965 0.000 0.866 256 T HN 0.441 nan 8.240 nan 0.000 0.444 257 R N 1.329 121.670 120.500 -0.265 0.000 2.189 257 R HA 0.292 4.632 4.340 -0.000 0.000 0.218 257 R C 2.290 178.403 176.300 -0.312 0.000 1.074 257 R CA 1.096 57.057 56.100 -0.233 0.000 0.991 257 R CB -0.280 29.917 30.300 -0.172 0.000 0.883 257 R HN 0.327 nan 8.270 nan 0.000 0.457 258 A N 0.715 123.261 122.820 -0.457 0.000 1.984 258 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 258 A C 0.158 177.240 177.584 -0.835 0.000 1.173 258 A CA 0.140 51.729 52.037 -0.747 0.000 0.673 258 A CB 0.198 18.508 19.000 -1.151 0.000 0.830 258 A HN 0.296 nan 8.150 nan 0.000 0.453 259 F N 1.198 121.075 119.950 -0.121 0.000 2.531 259 F HA 0.322 4.849 4.527 0.000 0.000 0.333 259 F C -2.559 173.068 175.800 -0.288 0.000 1.292 259 F CA -3.636 54.234 58.000 -0.216 0.000 1.184 259 F CB 0.482 39.319 39.000 -0.272 0.000 1.426 259 F HN -0.014 nan 8.300 nan 0.000 0.559 260 P HA 0.048 nan 4.420 nan 0.000 0.265 260 P C -0.135 177.113 177.300 -0.087 0.000 1.193 260 P CA 0.383 63.385 63.100 -0.164 0.000 0.765 260 P CB 1.783 33.355 31.700 -0.214 0.000 0.823 261 S N 2.633 118.289 115.700 -0.073 0.000 2.548 261 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 261 S C -2.535 172.057 174.600 -0.013 0.000 1.129 261 S CA -1.225 56.949 58.200 -0.043 0.000 0.931 261 S CB 0.774 63.814 63.200 -0.266 0.000 1.068 261 S HN 0.327 nan 8.310 nan 0.000 0.480 262 P HA 0.542 nan 4.420 nan 0.000 0.275 262 P C -0.963 176.487 177.300 0.250 0.000 1.266 262 P CA -0.282 62.904 63.100 0.143 0.000 0.793 262 P CB 0.245 31.988 31.700 0.072 0.000 1.074 263 F N -2.922 117.069 119.950 0.068 0.000 2.685 263 F HA 0.579 5.106 4.527 -0.000 0.000 0.315 263 F C -0.998 174.910 175.800 0.180 0.000 1.126 263 F CA -1.371 56.690 58.000 0.101 0.000 0.950 263 F CB 0.494 39.583 39.000 0.148 0.000 1.360 263 F HN 0.096 nan 8.300 nan 0.000 0.469 264 S N 2.090 117.752 115.700 -0.062 0.000 2.439 264 S HA 0.385 4.855 4.470 -0.000 0.000 0.282 264 S C -0.494 173.922 174.600 -0.307 0.000 1.170 264 S CA -0.405 57.713 58.200 -0.137 0.000 1.054 264 S CB 0.654 63.876 63.200 0.037 0.000 0.956 264 S HN 0.640 nan 8.310 nan 0.000 0.490 265 L N 6.111 127.079 121.223 -0.426 0.000 2.536 265 L HA 0.245 4.585 4.340 -0.000 0.000 0.282 265 L C 0.617 177.423 176.870 -0.106 0.000 1.174 265 L CA 0.607 55.206 54.840 -0.401 0.000 0.989 265 L CB -1.027 40.688 42.059 -0.573 0.000 1.311 265 L HN 0.797 nan 8.230 nan 0.000 0.455 266 T N -0.293 114.260 114.554 -0.001 0.000 2.864 266 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 266 T C 1.116 175.801 174.700 -0.026 0.000 1.082 266 T CA -0.483 61.615 62.100 -0.004 0.000 1.009 266 T CB 1.055 69.936 68.868 0.021 0.000 1.234 266 T HN -0.046 nan 8.240 nan 0.000 0.526 267 V N 0.854 120.707 119.914 -0.102 0.000 2.343 267 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 267 V C 2.550 178.545 176.094 -0.166 0.000 1.051 267 V CA 2.521 64.740 62.300 -0.134 0.000 1.036 267 V CB -1.040 30.656 31.823 -0.212 0.000 0.654 267 V HN 1.100 nan 8.190 nan 0.000 0.451 268 D N 0.438 120.678 120.400 -0.266 0.000 2.123 268 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 268 D C 2.087 178.452 176.300 0.108 0.000 0.992 268 D CA 1.629 55.567 54.000 -0.103 0.000 0.833 268 D CB -0.162 40.655 40.800 0.030 0.000 0.954 268 D HN 0.366 nan 8.370 nan 0.000 0.455 269 A N 0.619 123.491 122.820 0.086 0.000 1.865 269 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 269 A C 2.462 179.922 177.584 -0.208 0.000 1.191 269 A CA 2.536 54.521 52.037 -0.087 0.000 0.623 269 A CB -1.333 17.776 19.000 0.182 0.000 0.826 269 A HN 0.367 nan 8.150 nan 0.000 0.444 270 A N -0.690 122.106 122.820 -0.041 0.000 1.883 270 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 270 A C 2.264 179.934 177.584 0.142 0.000 1.186 270 A CA 1.918 53.972 52.037 0.029 0.000 0.624 270 A CB -1.023 17.997 19.000 0.033 0.000 0.822 270 A HN 0.419 nan 8.150 nan 0.000 0.444 271 V N 0.029 120.008 119.914 0.109 0.000 2.295 271 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 271 V C 2.742 178.965 176.094 0.215 0.000 1.049 271 V CA 2.071 64.479 62.300 0.180 0.000 1.024 271 V CB -0.779 31.229 31.823 0.308 0.000 0.648 271 V HN 0.543 nan 8.190 nan 0.000 0.447 272 Q N -0.244 119.662 119.800 0.176 0.000 2.124 272 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 272 Q C 2.242 178.311 176.000 0.114 0.000 0.977 272 Q CA 1.635 57.538 55.803 0.166 0.000 0.850 272 Q CB -0.430 28.449 28.738 0.234 0.000 0.901 272 Q HN 0.713 nan 8.270 nan 0.000 0.429 273 Q N -0.697 119.086 119.800 -0.028 0.000 2.124 273 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 273 Q C 1.850 178.007 176.000 0.262 0.000 0.977 273 Q CA 1.322 57.140 55.803 0.024 0.000 0.850 273 Q CB -0.137 28.461 28.738 -0.234 0.000 0.901 273 Q HN 0.547 nan 8.270 nan 0.000 0.429 274 H N -0.058 119.122 119.070 0.183 0.000 2.357 274 H HA -0.039 4.517 4.556 0.000 0.000 0.301 274 H C 1.802 177.222 175.328 0.153 0.000 1.082 274 H CA 1.136 57.302 56.048 0.197 0.000 1.342 274 H CB -0.023 29.828 29.762 0.148 0.000 1.389 274 H HN 0.116 nan 8.280 nan 0.000 0.511 275 L N -0.280 121.097 121.223 0.256 0.000 2.275 275 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 275 L C 1.923 178.881 176.870 0.146 0.000 1.119 275 L CA 0.792 55.736 54.840 0.174 0.000 0.790 275 L CB -0.291 41.857 42.059 0.148 0.000 0.919 275 L HN 0.361 nan 8.230 nan 0.000 0.443 276 M N -1.270 118.439 119.600 0.183 0.000 2.460 276 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 276 M C 0.312 176.714 176.300 0.171 0.000 1.071 276 M CA 0.811 56.215 55.300 0.173 0.000 1.096 276 M CB 0.009 32.753 32.600 0.239 0.000 1.408 276 M HN 0.137 nan 8.290 nan 0.000 0.463 277 M N 1.985 121.669 119.600 0.140 0.000 2.146 277 M HA 0.144 4.624 4.480 -0.000 0.000 0.357 277 M C 0.241 176.573 176.300 0.053 0.000 1.261 277 M CA -0.175 55.167 55.300 0.072 0.000 1.106 277 M CB 0.507 33.039 32.600 -0.112 0.000 1.612 277 M HN 0.217 nan 8.290 nan 0.000 0.470 278 E N 0.689 120.919 120.200 0.049 0.000 2.392 278 E HA 0.393 4.743 4.350 -0.000 0.000 0.264 278 E C 0.830 177.450 176.600 0.033 0.000 1.024 278 E CA 0.248 56.669 56.400 0.035 0.000 0.903 278 E CB 0.303 30.016 29.700 0.022 0.000 0.963 278 E HN 0.922 nan 8.360 nan 0.000 0.432 279 G N 1.498 110.318 108.800 0.034 0.000 2.176 279 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 279 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 279 G C 0.016 174.937 174.900 0.035 0.000 0.979 279 G CA 0.070 45.188 45.100 0.029 0.000 0.641 279 G HN 0.473 nan 8.290 nan 0.000 0.530 280 V N 3.268 123.211 119.914 0.049 0.000 2.293 280 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 280 V C -1.463 174.676 176.094 0.075 0.000 1.021 280 V CA -1.395 60.949 62.300 0.073 0.000 0.815 280 V CB 1.481 33.366 31.823 0.103 0.000 1.025 280 V HN 0.277 nan 8.190 nan 0.000 0.448 281 P HA 0.173 nan 4.420 nan 0.000 0.280 281 P C 1.018 178.358 177.300 0.068 0.000 1.244 281 P CA -0.129 63.002 63.100 0.051 0.000 0.784 281 P CB 1.599 33.317 31.700 0.029 0.000 0.913 282 S N 2.875 118.613 115.700 0.064 0.000 2.400 282 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 282 S C 1.905 176.550 174.600 0.076 0.000 1.025 282 S CA 1.119 59.362 58.200 0.071 0.000 0.993 282 S CB -1.284 61.946 63.200 0.051 0.000 0.808 282 S HN 0.516 nan 8.310 nan 0.000 0.478 283 A N 1.709 124.567 122.820 0.064 0.000 2.125 283 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 283 A C 2.166 179.825 177.584 0.126 0.000 1.156 283 A CA 1.304 53.388 52.037 0.079 0.000 0.671 283 A CB -0.420 18.607 19.000 0.044 0.000 0.794 283 A HN 0.642 nan 8.150 nan 0.000 0.459 284 K N -0.781 119.679 120.400 0.100 0.000 2.379 284 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 284 K C -0.248 176.481 176.600 0.215 0.000 1.031 284 K CA -0.012 56.351 56.287 0.128 0.000 1.037 284 K CB 0.248 32.771 32.500 0.038 0.000 0.824 284 K HN 0.447 nan 8.250 nan 0.000 0.516 285 I N 2.253 122.914 120.570 0.152 0.000 2.396 285 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 285 I C -0.311 175.863 176.117 0.095 0.000 1.056 285 I CA -0.415 60.946 61.300 0.101 0.000 1.365 285 I CB 1.113 39.157 38.000 0.072 0.000 1.407 285 I HN -0.267 nan 8.210 nan 0.000 0.509 286 V N 7.663 127.612 119.914 0.059 0.000 2.495 286 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 286 V C 0.109 176.228 176.094 0.041 0.000 1.031 286 V CA -0.686 61.622 62.300 0.013 0.000 0.871 286 V CB 1.904 33.674 31.823 -0.088 0.000 0.988 286 V HN 0.690 nan 8.190 nan 0.000 0.432 287 M N 4.332 123.980 119.600 0.080 0.000 2.120 287 M HA 0.504 4.984 4.480 -0.000 0.000 0.354 287 M C 0.514 176.905 176.300 0.152 0.000 1.287 287 M CA -0.146 55.220 55.300 0.111 0.000 1.103 287 M CB 0.496 33.185 32.600 0.148 0.000 1.623 287 M HN 0.802 nan 8.290 nan 0.000 0.471 288 G N 4.070 112.991 108.800 0.202 0.000 2.444 288 G HA2 0.539 4.499 3.960 -0.000 0.000 0.268 288 G HA3 0.539 4.499 3.960 -0.000 0.000 0.268 288 G C -0.875 174.302 174.900 0.462 0.000 1.203 288 G CA -0.536 44.795 45.100 0.385 0.000 0.835 288 G HN 0.810 nan 8.290 nan 0.000 0.543 289 V N -0.509 119.603 119.914 0.331 0.000 2.925 289 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 289 V C -2.723 173.258 176.094 -0.189 0.000 1.104 289 V CA -2.669 59.720 62.300 0.150 0.000 0.954 289 V CB 2.620 34.474 31.823 0.051 0.000 1.022 289 V HN 0.653 nan 8.190 nan 0.000 0.427 290 P HA 0.440 nan 4.420 nan 0.000 0.292 290 P C -0.743 176.646 177.300 0.149 0.000 1.283 290 P CA -0.255 62.509 63.100 -0.559 0.000 0.835 290 P CB 1.424 32.456 31.700 -1.113 0.000 1.017 291 F N 2.120 122.087 119.950 0.027 0.000 2.668 291 F HA 0.224 4.751 4.527 -0.000 0.000 0.297 291 F C 0.419 176.311 175.800 0.153 0.000 1.124 291 F CA -0.475 57.571 58.000 0.077 0.000 1.353 291 F CB -0.627 38.402 39.000 0.047 0.000 0.992 291 F HN 0.246 nan 8.300 nan 0.000 0.524 292 Y N -2.552 117.886 120.300 0.230 0.000 2.609 292 Y HA 0.866 5.416 4.550 -0.000 0.000 0.342 292 Y C -0.103 175.897 175.900 0.166 0.000 1.058 292 Y CA -2.286 55.906 58.100 0.154 0.000 1.055 292 Y CB 0.817 39.364 38.460 0.145 0.000 1.292 292 Y HN -0.122 nan 8.280 nan 0.000 0.476 293 G N 0.921 109.848 108.800 0.212 0.000 2.568 293 G HA2 0.714 4.674 3.960 -0.000 0.000 0.313 293 G HA3 0.714 4.674 3.960 -0.000 0.000 0.313 293 G C -1.503 173.522 174.900 0.209 0.000 1.227 293 G CA -1.566 43.626 45.100 0.153 0.000 0.979 293 G HN 0.657 nan 8.290 nan 0.000 0.486 294 R N -0.344 120.248 120.500 0.153 0.000 2.494 294 R HA 0.643 4.983 4.340 -0.000 0.000 0.305 294 R C -0.465 175.863 176.300 0.047 0.000 0.959 294 R CA -0.507 55.647 56.100 0.091 0.000 0.864 294 R CB 2.147 32.490 30.300 0.071 0.000 1.159 294 R HN 0.630 nan 8.270 nan 0.000 0.446 295 A N 3.103 125.910 122.820 -0.022 0.000 2.337 295 A HA 0.815 5.135 4.320 -0.000 0.000 0.331 295 A C -1.190 176.478 177.584 0.140 0.000 1.137 295 A CA -0.483 51.656 52.037 0.170 0.000 0.807 295 A CB 0.743 19.860 19.000 0.195 0.000 1.250 295 A HN 0.539 nan 8.150 nan 0.000 0.468 296 F N 0.357 120.482 119.950 0.292 0.000 2.563 296 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 296 F C 0.438 176.241 175.800 0.005 0.000 1.076 296 F CA -0.601 57.482 58.000 0.139 0.000 0.921 296 F CB 2.380 41.369 39.000 -0.018 0.000 1.209 296 F HN 0.730 nan 8.300 nan 0.000 0.462 297 K N -0.541 119.757 120.400 -0.169 0.000 2.346 297 K HA 0.810 5.130 4.320 -0.000 0.000 0.238 297 K C 0.462 176.993 176.600 -0.115 0.000 1.039 297 K CA -0.616 55.434 56.287 -0.394 0.000 0.861 297 K CB 1.861 33.608 32.500 -1.254 0.000 1.278 297 K HN 0.917 nan 8.250 nan 0.000 0.460 298 G N -0.190 108.547 108.800 -0.105 0.000 2.179 298 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 298 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 298 G C 0.024 174.951 174.900 0.044 0.000 1.010 298 G CA 0.281 45.362 45.100 -0.031 0.000 0.736 298 G HN 1.002 nan 8.290 nan 0.000 0.513 299 V N -1.943 118.025 119.914 0.090 0.000 2.785 299 V HA 0.856 4.976 4.120 -0.000 0.000 0.300 299 V C 0.656 176.810 176.094 0.100 0.000 1.062 299 V CA 0.011 62.367 62.300 0.094 0.000 1.029 299 V CB 1.659 33.554 31.823 0.120 0.000 1.024 299 V HN 0.468 nan 8.190 nan 0.000 0.477 300 S N 2.495 118.221 115.700 0.043 0.000 2.652 300 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 300 S C 0.498 175.135 174.600 0.061 0.000 1.243 300 S CA 0.088 58.314 58.200 0.044 0.000 0.999 300 S CB 1.364 64.560 63.200 -0.007 0.000 0.973 300 S HN 1.383 nan 8.310 nan 0.000 0.544 301 G N -0.984 107.866 108.800 0.083 0.000 2.535 301 G HA2 0.556 4.516 3.960 -0.000 0.000 0.303 301 G HA3 0.556 4.516 3.960 -0.000 0.000 0.303 301 G C 0.801 175.664 174.900 -0.061 0.000 1.237 301 G CA -0.086 45.048 45.100 0.058 0.000 0.986 301 G HN 1.239 nan 8.290 nan 0.000 0.494 302 G N -0.672 108.064 108.800 -0.107 0.000 2.799 302 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.200 302 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.200 302 G C 0.606 175.430 174.900 -0.127 0.000 1.206 302 G CA 0.421 45.468 45.100 -0.089 0.000 0.827 302 G HN 0.902 nan 8.290 nan 0.000 0.511 303 N N 0.903 119.480 118.700 -0.206 0.000 2.553 303 N HA 0.433 5.173 4.740 -0.000 0.000 0.298 303 N C 1.183 176.518 175.510 -0.292 0.000 1.596 303 N CA 0.640 53.567 53.050 -0.205 0.000 0.910 303 N CB -0.028 38.337 38.487 -0.205 0.000 1.336 303 N HN 1.384 nan 8.380 nan 0.000 0.497 304 G N 0.297 108.837 108.800 -0.433 0.000 2.258 304 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.274 304 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.274 304 G C 0.915 175.481 174.900 -0.556 0.000 1.021 304 G CA 0.418 45.137 45.100 -0.635 0.000 0.798 304 G HN 0.855 nan 8.290 nan 0.000 0.507 305 G N -2.024 106.415 108.800 -0.601 0.000 2.195 305 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 305 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 305 G C 0.368 174.656 174.900 -1.021 0.000 0.984 305 G CA 0.878 45.766 45.100 -0.353 0.000 0.633 305 G HN 1.186 nan 8.290 nan 0.000 0.525 306 Q N -0.613 118.536 119.800 -1.085 0.000 2.352 306 Q HA 0.466 4.806 4.340 -0.000 0.000 0.260 306 Q C 0.458 175.790 176.000 -1.113 0.000 0.976 306 Q CA -0.380 54.462 55.803 -1.602 0.000 0.881 306 Q CB 0.289 27.964 28.738 -1.772 0.000 1.235 306 Q HN 0.650 nan 8.270 nan 0.000 0.419 307 Y N -1.336 118.553 120.300 -0.685 0.000 3.491 307 Y HA -0.267 4.283 4.550 -0.000 0.000 0.215 307 Y C 0.046 175.737 175.900 -0.348 0.000 1.219 307 Y CA 0.713 58.554 58.100 -0.431 0.000 1.485 307 Y CB -2.381 35.899 38.460 -0.301 0.000 1.450 307 Y HN 0.494 nan 8.280 nan 0.000 0.603 308 S N -0.151 115.360 115.700 -0.315 0.000 2.621 308 S HA 0.806 5.276 4.470 -0.000 0.000 0.302 308 S C 0.448 174.985 174.600 -0.106 0.000 1.093 308 S CA -0.107 57.974 58.200 -0.198 0.000 1.017 308 S CB 1.341 64.407 63.200 -0.222 0.000 1.077 308 S HN 0.559 nan 8.310 nan 0.000 0.517 309 S N 1.582 117.255 115.700 -0.046 0.000 2.600 309 S HA 0.554 5.024 4.470 -0.000 0.000 0.265 309 S C -0.250 174.388 174.600 0.064 0.000 1.325 309 S CA -0.128 58.066 58.200 -0.009 0.000 1.002 309 S CB -0.000 63.170 63.200 -0.049 0.000 0.921 309 S HN 1.133 nan 8.310 nan 0.000 0.554 310 H N -2.679 116.376 119.070 -0.025 0.000 2.948 310 H HA 0.649 5.205 4.556 0.000 0.000 0.315 310 H C -0.692 174.643 175.328 0.011 0.000 1.360 310 H CA -0.489 55.563 56.048 0.007 0.000 1.125 310 H CB 0.814 30.631 29.762 0.092 0.000 1.844 310 H HN 0.557 nan 8.280 nan 0.000 0.529 311 S N -0.360 115.339 115.700 -0.002 0.000 2.711 311 S HA 0.247 4.716 4.470 -0.000 0.000 0.247 311 S C -0.570 174.048 174.600 0.029 0.000 1.079 311 S CA -0.422 57.734 58.200 -0.073 0.000 1.050 311 S CB -0.630 62.522 63.200 -0.081 0.000 0.885 311 S HN 0.655 nan 8.310 nan 0.000 0.498 312 T N 4.616 119.357 114.554 0.312 0.000 2.794 312 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 312 T C -2.659 172.219 174.700 0.297 0.000 0.949 312 T CA -1.051 61.237 62.100 0.313 0.000 1.101 312 T CB 0.734 69.815 68.868 0.355 0.000 0.905 312 T HN 0.186 nan 8.240 nan 0.000 0.516 313 P HA 0.232 nan 4.420 nan 0.000 0.268 313 P C 0.865 178.331 177.300 0.278 0.000 1.205 313 P CA -0.156 63.088 63.100 0.241 0.000 0.771 313 P CB 0.519 32.354 31.700 0.225 0.000 0.858 314 G N 1.349 110.291 108.800 0.236 0.000 2.921 314 G HA2 0.001 3.961 3.960 -0.000 0.000 0.213 314 G HA3 0.001 3.961 3.960 -0.000 0.000 0.213 314 G C 0.133 175.191 174.900 0.264 0.000 1.143 314 G CA 0.035 45.306 45.100 0.285 0.000 0.764 314 G HN 0.411 nan 8.290 nan 0.000 0.542 315 E N 0.901 121.221 120.200 0.200 0.000 2.436 315 E HA 0.337 4.687 4.350 -0.000 0.000 0.262 315 E C -0.693 176.029 176.600 0.204 0.000 1.063 315 E CA 0.312 56.812 56.400 0.167 0.000 0.944 315 E CB 0.823 30.585 29.700 0.102 0.000 0.950 315 E HN 0.068 nan 8.360 nan 0.000 0.444 316 D N 1.768 122.282 120.400 0.190 0.000 2.696 316 D HA 0.287 4.926 4.640 -0.000 0.000 0.251 316 D C -2.292 174.109 176.300 0.169 0.000 1.188 316 D CA -1.702 52.429 54.000 0.218 0.000 0.876 316 D CB 1.009 41.982 40.800 0.288 0.000 1.334 316 D HN 0.216 nan 8.370 nan 0.000 0.540 317 P HA 0.176 nan 4.420 nan 0.000 0.274 317 P C -0.365 177.050 177.300 0.192 0.000 1.256 317 P CA -0.483 62.704 63.100 0.146 0.000 0.795 317 P CB 0.483 32.234 31.700 0.085 0.000 1.038 318 Y N 2.442 122.802 120.300 0.099 0.000 2.802 318 Y HA -0.013 4.537 4.550 0.000 0.000 0.333 318 Y C -1.011 174.959 175.900 0.117 0.000 1.244 318 Y CA -1.076 57.099 58.100 0.125 0.000 1.558 318 Y CB 0.343 38.884 38.460 0.135 0.000 1.233 318 Y HN 0.259 nan 8.280 nan 0.000 0.547 319 P HA 0.040 nan 4.420 nan 0.000 0.253 319 P C -0.806 176.290 177.300 -0.339 0.000 1.508 319 P CA 0.442 63.394 63.100 -0.246 0.000 0.883 319 P CB 0.041 31.649 31.700 -0.153 0.000 1.519 320 S N -2.281 113.110 115.700 -0.514 0.000 2.672 320 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 320 S C 0.135 174.721 174.600 -0.023 0.000 1.171 320 S CA -0.203 57.831 58.200 -0.277 0.000 0.817 320 S CB 1.295 64.312 63.200 -0.305 0.000 1.150 320 S HN -0.143 nan 8.310 nan 0.000 0.478 321 T N 0.114 114.614 114.554 -0.090 0.000 3.085 321 T HA 0.262 4.612 4.350 -0.000 0.000 0.264 321 T C -0.281 173.956 174.700 -0.772 0.000 1.019 321 T CA 0.075 61.959 62.100 -0.360 0.000 0.910 321 T CB -0.609 68.140 68.868 -0.197 0.000 1.059 321 T HN 0.582 nan 8.240 nan 0.000 0.542 322 D N 1.806 122.065 120.400 -0.235 0.000 2.383 322 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 322 D C -1.004 175.253 176.300 -0.071 0.000 1.263 322 D CA -0.359 53.593 54.000 -0.080 0.000 0.936 322 D CB -0.157 40.775 40.800 0.219 0.000 1.053 322 D HN 0.286 nan 8.370 nan 0.000 0.507 323 Y N 4.754 125.050 120.300 -0.007 0.000 2.802 323 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 323 Y C 0.845 176.595 175.900 -0.249 0.000 1.193 323 Y CA -1.318 56.599 58.100 -0.306 0.000 1.427 323 Y CB -0.259 38.059 38.460 -0.236 0.000 1.357 323 Y HN 0.508 nan 8.280 nan 0.000 0.501 324 W N 0.906 122.251 121.300 0.074 0.000 3.180 324 W HA 0.178 4.838 4.660 -0.000 0.000 0.254 324 W C -0.475 176.036 176.519 -0.012 0.000 1.318 324 W CA -0.442 56.916 57.345 0.023 0.000 1.608 324 W CB -0.046 29.433 29.460 0.032 0.000 1.124 324 W HN 0.312 nan 8.180 nan 0.000 0.694 325 L N 3.135 124.208 121.223 -0.249 0.000 2.401 325 L HA 0.219 4.559 4.340 -0.000 0.000 0.283 325 L C 0.302 177.148 176.870 -0.039 0.000 1.151 325 L CA -0.665 54.117 54.840 -0.096 0.000 0.942 325 L CB 0.114 41.955 42.059 -0.363 0.000 1.283 325 L HN -0.222 nan 8.230 nan 0.000 0.442 326 V N 6.130 126.076 119.914 0.052 0.000 2.539 326 V HA 0.196 4.316 4.120 -0.000 0.000 0.300 326 V C 1.560 177.570 176.094 -0.140 0.000 1.019 326 V CA 1.297 63.590 62.300 -0.011 0.000 1.160 326 V CB -0.057 31.737 31.823 -0.049 0.000 0.901 326 V HN 1.067 nan 8.190 nan 0.000 0.481 327 G N 3.291 111.814 108.800 -0.462 0.000 2.176 327 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 327 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 327 G C 0.470 175.018 174.900 -0.587 0.000 0.979 327 G CA 0.020 44.432 45.100 -1.146 0.000 0.641 327 G HN 0.997 nan 8.290 nan 0.000 0.530 328 C N 1.948 121.037 119.300 -0.352 0.000 2.158 328 C HA 0.621 5.081 4.460 -0.000 0.000 0.350 328 C C 1.784 176.630 174.990 -0.241 0.000 1.064 328 C CA 0.094 58.937 59.018 -0.293 0.000 1.507 328 C CB -1.007 26.559 27.740 -0.290 0.000 1.934 328 C HN 0.547 nan 8.230 nan 0.000 0.479 329 E N 1.483 121.562 120.200 -0.201 0.000 2.072 329 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 329 E C 1.747 178.250 176.600 -0.161 0.000 0.982 329 E CA 1.230 57.541 56.400 -0.148 0.000 0.803 329 E CB 0.134 29.776 29.700 -0.097 0.000 0.755 329 E HN 0.783 nan 8.360 nan 0.000 0.453 330 E N 0.228 120.333 120.200 -0.159 0.000 2.160 330 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 330 E C 2.087 178.564 176.600 -0.206 0.000 0.991 330 E CA 0.911 57.223 56.400 -0.147 0.000 0.810 330 E CB -0.119 29.509 29.700 -0.120 0.000 0.742 330 E HN 0.284 nan 8.360 nan 0.000 0.466 331 C N 0.013 119.151 119.300 -0.270 0.000 2.422 331 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 331 C C 2.645 177.299 174.990 -0.560 0.000 1.305 331 C CA 0.210 58.998 59.018 -0.383 0.000 1.757 331 C CB -0.655 26.832 27.740 -0.421 0.000 1.962 331 C HN 0.263 nan 8.230 nan 0.000 0.499 332 V N 1.013 120.641 119.914 -0.477 0.000 2.323 332 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 332 V C 2.694 178.546 176.094 -0.405 0.000 1.041 332 V CA 1.949 63.910 62.300 -0.565 0.000 1.025 332 V CB -0.778 30.916 31.823 -0.216 0.000 0.656 332 V HN 0.498 nan 8.190 nan 0.000 0.451 333 R N 0.326 120.682 120.500 -0.240 0.000 2.117 333 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 333 R C 1.389 177.595 176.300 -0.155 0.000 1.143 333 R CA 2.079 58.090 56.100 -0.148 0.000 0.968 333 R CB -0.209 30.031 30.300 -0.099 0.000 0.863 333 R HN 0.520 nan 8.270 nan 0.000 0.444 334 D N 0.085 120.359 120.400 -0.211 0.000 2.369 334 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 334 D C -0.213 175.958 176.300 -0.216 0.000 1.077 334 D CA 0.110 54.012 54.000 -0.164 0.000 0.842 334 D CB 0.393 41.123 40.800 -0.117 0.000 0.947 334 D HN 0.138 nan 8.370 nan 0.000 0.509 335 K N 1.261 121.410 120.400 -0.419 0.000 3.148 335 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 335 K C -0.614 175.846 176.600 -0.233 0.000 0.996 335 K CA 0.571 56.586 56.287 -0.454 0.000 0.737 335 K CB -1.053 31.442 32.500 -0.007 0.000 1.308 335 K HN 0.096 nan 8.250 nan 0.000 0.470 336 D N -0.796 119.324 120.400 -0.467 0.000 2.548 336 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 336 D C -2.363 173.577 176.300 -0.600 0.000 1.345 336 D CA -1.411 52.315 54.000 -0.457 0.000 0.945 336 D CB 1.536 42.219 40.800 -0.194 0.000 1.499 336 D HN -0.123 nan 8.370 nan 0.000 0.579 337 P HA 0.139 nan 4.420 nan 0.000 0.255 337 P C 0.637 177.435 177.300 -0.836 0.000 1.248 337 P CA 0.012 62.508 63.100 -1.007 0.000 0.807 337 P CB 0.464 31.112 31.700 -1.754 0.000 1.150 338 R N -0.455 119.749 120.500 -0.494 0.000 2.317 338 R HA 0.341 4.681 4.340 -0.000 0.000 0.208 338 R C 0.767 176.999 176.300 -0.112 0.000 0.914 338 R CA 0.297 56.286 56.100 -0.184 0.000 1.060 338 R CB 0.196 30.475 30.300 -0.035 0.000 1.015 338 R HN 0.236 nan 8.270 nan 0.000 0.498 339 I N 0.408 120.900 120.570 -0.129 0.000 2.607 339 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 339 I C -1.174 174.907 176.117 -0.061 0.000 1.129 339 I CA -0.942 60.347 61.300 -0.018 0.000 1.042 339 I CB 2.228 40.229 38.000 0.001 0.000 1.242 339 I HN -0.086 nan 8.210 nan 0.000 0.421 340 A N 4.095 126.914 122.820 -0.000 0.000 2.398 340 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 340 A C -0.185 177.408 177.584 0.014 0.000 1.041 340 A CA -0.562 51.434 52.037 -0.069 0.000 0.711 340 A CB 1.701 20.594 19.000 -0.179 0.000 1.240 340 A HN 0.737 nan 8.150 nan 0.000 0.420 341 S N 1.428 117.120 115.700 -0.013 0.000 2.584 341 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 341 S C 0.855 175.439 174.600 -0.027 0.000 1.346 341 S CA 0.325 58.545 58.200 0.032 0.000 1.018 341 S CB 0.100 63.279 63.200 -0.036 0.000 0.899 341 S HN 1.188 nan 8.310 nan 0.000 0.542 342 Y N 2.394 122.651 120.300 -0.072 0.000 2.256 342 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 342 Y C 2.641 178.436 175.900 -0.174 0.000 1.155 342 Y CA 2.038 60.047 58.100 -0.151 0.000 1.203 342 Y CB -0.313 38.030 38.460 -0.195 0.000 0.980 342 Y HN 0.850 nan 8.280 nan 0.000 0.530 343 R N -0.053 120.335 120.500 -0.187 0.000 2.083 343 R HA -0.269 4.071 4.340 -0.000 0.000 0.237 343 R C 2.330 178.447 176.300 -0.304 0.000 1.137 343 R CA 2.075 58.034 56.100 -0.236 0.000 0.951 343 R CB -0.379 29.868 30.300 -0.089 0.000 0.851 343 R HN 0.381 nan 8.270 nan 0.000 0.434 344 Q N 0.662 120.312 119.800 -0.250 0.000 2.079 344 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 344 Q C 2.118 177.906 176.000 -0.352 0.000 0.974 344 Q CA 1.625 57.276 55.803 -0.254 0.000 0.840 344 Q CB -0.230 28.381 28.738 -0.213 0.000 0.898 344 Q HN 0.469 nan 8.270 nan 0.000 0.430 345 L N 0.122 121.074 121.223 -0.451 0.000 2.046 345 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 345 L C 2.495 179.027 176.870 -0.563 0.000 1.077 345 L CA 1.720 56.211 54.840 -0.581 0.000 0.747 345 L CB -0.504 41.103 42.059 -0.753 0.000 0.896 345 L HN 0.383 nan 8.230 nan 0.000 0.432 346 E N 0.076 119.879 120.200 -0.662 0.000 2.051 346 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 346 E C 2.210 178.638 176.600 -0.288 0.000 0.991 346 E CA 1.360 57.439 56.400 -0.535 0.000 0.799 346 E CB 0.066 29.355 29.700 -0.686 0.000 0.748 346 E HN 0.509 nan 8.360 nan 0.000 0.449 347 Q N -0.460 119.190 119.800 -0.249 0.000 2.224 347 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 347 Q C 2.082 178.060 176.000 -0.035 0.000 0.970 347 Q CA 1.267 57.001 55.803 -0.115 0.000 0.865 347 Q CB 0.028 28.707 28.738 -0.098 0.000 0.922 347 Q HN 0.357 nan 8.270 nan 0.000 0.445 348 M N -0.230 119.289 119.600 -0.135 0.000 2.200 348 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 348 M C 1.912 178.282 176.300 0.116 0.000 1.066 348 M CA 1.181 56.446 55.300 -0.057 0.000 1.127 348 M CB -0.006 32.363 32.600 -0.385 0.000 1.379 348 M HN 0.227 nan 8.290 nan 0.000 0.420 349 L N 0.266 121.457 121.223 -0.053 0.000 2.093 349 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 349 L C 2.253 179.156 176.870 0.055 0.000 1.085 349 L CA 1.281 56.130 54.840 0.014 0.000 0.755 349 L CB -0.319 41.698 42.059 -0.070 0.000 0.904 349 L HN 0.472 nan 8.230 nan 0.000 0.435 350 Q N -1.421 118.395 119.800 0.027 0.000 2.246 350 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 350 Q C 1.232 177.249 176.000 0.029 0.000 0.883 350 Q CA 0.516 56.330 55.803 0.018 0.000 0.952 350 Q CB 0.339 29.070 28.738 -0.011 0.000 1.078 350 Q HN 0.288 nan 8.270 nan 0.000 0.493 351 G N 1.594 110.453 108.800 0.097 0.000 3.159 351 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.232 351 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.232 351 G C 0.260 174.994 174.900 -0.277 0.000 1.116 351 G CA -0.249 44.840 45.100 -0.019 0.000 0.767 351 G HN 0.615 nan 8.290 nan 0.000 0.547 352 N N -0.917 117.737 118.700 -0.077 0.000 2.727 352 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 352 N C -0.207 175.202 175.510 -0.168 0.000 1.040 352 N CA 0.020 53.006 53.050 -0.106 0.000 0.712 352 N CB -0.845 37.553 38.487 -0.147 0.000 0.912 352 N HN 0.395 nan 8.380 nan 0.000 0.545 353 Y N -0.376 119.975 120.300 0.084 0.000 2.485 353 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 353 Y C 1.851 177.721 175.900 -0.050 0.000 1.173 353 Y CA 0.806 58.959 58.100 0.089 0.000 1.252 353 Y CB 0.725 39.331 38.460 0.243 0.000 1.123 353 Y HN 0.462 nan 8.280 nan 0.000 0.524 354 G N -1.046 107.725 108.800 -0.048 0.000 2.141 354 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 354 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 354 G C -0.376 174.189 174.900 -0.559 0.000 0.984 354 G CA -0.545 44.315 45.100 -0.401 0.000 0.660 354 G HN 0.263 nan 8.290 nan 0.000 0.525 355 Y N 0.742 121.026 120.300 -0.027 0.000 2.320 355 Y HA 0.624 5.174 4.550 -0.000 0.000 0.324 355 Y C 0.930 176.823 175.900 -0.012 0.000 1.190 355 Y CA -0.318 57.784 58.100 0.003 0.000 1.215 355 Y CB 1.070 39.573 38.460 0.071 0.000 1.221 355 Y HN 0.228 nan 8.280 nan 0.000 0.486 356 Q N 2.428 122.334 119.800 0.176 0.000 2.337 356 Q HA 0.428 4.768 4.340 -0.000 0.000 0.266 356 Q C -0.765 175.311 176.000 0.127 0.000 1.023 356 Q CA -1.118 54.759 55.803 0.124 0.000 0.829 356 Q CB 2.601 31.416 28.738 0.128 0.000 1.306 356 Q HN 0.534 nan 8.270 nan 0.000 0.449 357 R N 3.480 124.028 120.500 0.081 0.000 2.229 357 R HA 0.460 4.800 4.340 -0.000 0.000 0.328 357 R C -1.203 175.080 176.300 -0.029 0.000 1.009 357 R CA -0.135 56.005 56.100 0.067 0.000 0.864 357 R CB 0.400 30.771 30.300 0.118 0.000 1.085 357 R HN 0.591 nan 8.270 nan 0.000 0.453 358 L N 3.344 124.414 121.223 -0.255 0.000 2.304 358 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 358 L C -0.661 176.090 176.870 -0.198 0.000 1.010 358 L CA -0.992 53.607 54.840 -0.402 0.000 0.813 358 L CB 1.870 43.355 42.059 -0.955 0.000 1.315 358 L HN 0.621 nan 8.230 nan 0.000 0.445 359 W N 2.019 123.229 121.300 -0.150 0.000 2.781 359 W HA 0.307 4.967 4.660 0.000 0.000 0.333 359 W C -1.441 175.203 176.519 0.209 0.000 1.047 359 W CA -0.593 56.781 57.345 0.048 0.000 1.236 359 W CB 1.888 31.346 29.460 -0.003 0.000 1.394 359 W HN 0.448 nan 8.180 nan 0.000 0.466 360 N N 3.853 122.321 118.700 -0.386 0.000 2.437 360 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 360 N C -0.009 175.044 175.510 -0.762 0.000 0.983 360 N CA 0.258 53.088 53.050 -0.366 0.000 0.937 360 N CB 1.348 39.556 38.487 -0.464 0.000 1.122 360 N HN 0.489 nan 8.380 nan 0.000 0.499 361 D N 2.486 122.701 120.400 -0.308 0.000 2.363 361 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 361 D C 1.091 177.305 176.300 -0.144 0.000 1.020 361 D CA 0.839 54.757 54.000 -0.138 0.000 0.892 361 D CB 0.579 41.485 40.800 0.176 0.000 0.900 361 D HN 0.393 nan 8.370 nan 0.000 0.531 362 K N -0.886 119.413 120.400 -0.169 0.000 2.099 362 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 362 K C 2.122 178.664 176.600 -0.096 0.000 1.047 362 K CA 1.340 57.577 56.287 -0.084 0.000 0.963 362 K CB -0.741 31.729 32.500 -0.049 0.000 0.759 362 K HN 0.260 nan 8.250 nan 0.000 0.451 363 T N -0.663 113.733 114.554 -0.264 0.000 3.055 363 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 363 T C 0.479 174.912 174.700 -0.445 0.000 1.111 363 T CA 0.163 62.070 62.100 -0.321 0.000 1.118 363 T CB -0.017 68.540 68.868 -0.519 0.000 0.909 363 T HN 0.000 nan 8.240 nan 0.000 0.501 364 K N 2.146 122.157 120.400 -0.648 0.000 3.096 364 K HA -0.118 4.202 4.320 -0.000 0.000 0.266 364 K C 0.005 176.014 176.600 -0.985 0.000 1.043 364 K CA 1.271 57.044 56.287 -0.857 0.000 0.758 364 K CB -2.796 29.348 32.500 -0.595 0.000 1.260 364 K HN 0.900 nan 8.250 nan 0.000 0.481 365 T N -2.351 111.448 114.554 -1.258 0.000 2.903 365 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 365 T C -2.919 171.328 174.700 -0.754 0.000 1.093 365 T CA -1.820 59.791 62.100 -0.815 0.000 1.002 365 T CB 3.759 72.365 68.868 -0.436 0.000 1.127 365 T HN -0.160 nan 8.240 nan 0.000 0.488 366 P HA 0.550 nan 4.420 nan 0.000 0.283 366 P C -1.683 175.624 177.300 0.013 0.000 1.278 366 P CA -0.555 62.524 63.100 -0.035 0.000 0.834 366 P CB 0.737 32.352 31.700 -0.142 0.000 1.150 367 Y N -1.961 118.382 120.300 0.071 0.000 2.581 367 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 367 Y C -1.645 174.424 175.900 0.282 0.000 1.108 367 Y CA -1.492 56.690 58.100 0.137 0.000 1.033 367 Y CB 0.586 39.079 38.460 0.054 0.000 1.318 367 Y HN 0.096 nan 8.280 nan 0.000 0.459 368 L N 3.113 124.499 121.223 0.272 0.000 2.322 368 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 368 L C -1.322 175.793 176.870 0.408 0.000 1.036 368 L CA -1.066 53.911 54.840 0.229 0.000 0.807 368 L CB 1.716 43.819 42.059 0.074 0.000 1.226 368 L HN 0.784 nan 8.230 nan 0.000 0.433 369 Y N 2.427 122.896 120.300 0.281 0.000 2.373 369 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 369 Y C -0.714 175.355 175.900 0.283 0.000 0.979 369 Y CA -0.920 57.379 58.100 0.332 0.000 1.080 369 Y CB 1.081 39.702 38.460 0.269 0.000 1.190 369 Y HN 0.474 nan 8.280 nan 0.000 0.446 370 H N 6.314 125.167 119.070 -0.361 0.000 2.683 370 H HA 0.483 5.039 4.556 0.000 0.000 0.270 370 H C 0.272 175.136 175.328 -0.774 0.000 1.201 370 H CA 0.518 56.259 56.048 -0.512 0.000 1.277 370 H CB 1.240 30.724 29.762 -0.462 0.000 1.400 370 H HN 0.976 nan 8.280 nan 0.000 0.504 371 A N 3.752 126.002 122.820 -0.950 0.000 1.883 371 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 371 A C 2.255 179.698 177.584 -0.234 0.000 1.186 371 A CA 1.876 53.520 52.037 -0.655 0.000 0.624 371 A CB -0.422 18.413 19.000 -0.276 0.000 0.822 371 A HN 0.777 nan 8.150 nan 0.000 0.444 372 Q N -0.647 119.010 119.800 -0.238 0.000 2.096 372 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 372 Q C 0.993 177.063 176.000 0.117 0.000 0.982 372 Q CA 2.053 57.832 55.803 -0.040 0.000 0.850 372 Q CB -0.097 28.600 28.738 -0.068 0.000 0.901 372 Q HN 0.654 nan 8.270 nan 0.000 0.422 373 N N -1.085 117.810 118.700 0.326 0.000 2.236 373 N HA 0.186 4.926 4.740 -0.000 0.000 0.196 373 N C -0.354 175.176 175.510 0.033 0.000 1.114 373 N CA 0.758 53.851 53.050 0.072 0.000 0.859 373 N CB 1.359 39.727 38.487 -0.198 0.000 0.982 373 N HN 0.366 nan 8.380 nan 0.000 0.493 374 G N 0.945 109.782 108.800 0.060 0.000 2.298 374 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 374 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 374 G C -0.516 174.461 174.900 0.129 0.000 1.075 374 G CA 0.013 45.166 45.100 0.087 0.000 0.960 374 G HN 0.226 nan 8.290 nan 0.000 0.502 375 L N -0.905 120.415 121.223 0.162 0.000 2.334 375 L HA 0.878 5.218 4.340 -0.000 0.000 0.273 375 L C -0.115 177.053 176.870 0.497 0.000 1.013 375 L CA -1.307 53.710 54.840 0.296 0.000 0.816 375 L CB 1.838 44.077 42.059 0.301 0.000 1.278 375 L HN 0.161 nan 8.230 nan 0.000 0.431 376 F N 2.458 122.625 119.950 0.362 0.000 2.547 376 F HA 0.712 5.239 4.527 0.000 0.000 0.316 376 F C -1.234 174.804 175.800 0.397 0.000 1.121 376 F CA -0.665 57.550 58.000 0.358 0.000 0.911 376 F CB 1.753 40.837 39.000 0.141 0.000 1.179 376 F HN 0.037 nan 8.300 nan 0.000 0.443 377 V N 4.493 124.162 119.914 -0.408 0.000 2.525 377 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 377 V C -0.442 175.387 176.094 -0.441 0.000 1.034 377 V CA -0.712 61.427 62.300 -0.269 0.000 0.863 377 V CB 1.764 33.527 31.823 -0.099 0.000 0.999 377 V HN 0.852 nan 8.190 nan 0.000 0.423 378 T N 5.361 119.757 114.554 -0.264 0.000 2.767 378 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 378 T C -0.865 173.938 174.700 0.172 0.000 0.973 378 T CA -0.156 61.897 62.100 -0.078 0.000 0.996 378 T CB 0.518 69.378 68.868 -0.014 0.000 0.927 378 T HN 0.800 nan 8.240 nan 0.000 0.456 379 Y N 1.549 121.836 120.300 -0.022 0.000 2.840 379 Y HA 0.820 5.370 4.550 -0.000 0.000 0.324 379 Y C -1.537 174.342 175.900 -0.034 0.000 1.378 379 Y CA -1.631 56.444 58.100 -0.040 0.000 1.077 379 Y CB 0.488 38.931 38.460 -0.028 0.000 1.361 379 Y HN 0.493 nan 8.280 nan 0.000 0.459 380 D N 0.238 120.529 120.400 -0.181 0.000 2.527 380 D HA 0.519 5.159 4.640 -0.000 0.000 0.233 380 D C -1.425 174.535 176.300 -0.567 0.000 1.063 380 D CA -0.158 53.605 54.000 -0.396 0.000 0.880 380 D CB 1.969 42.654 40.800 -0.193 0.000 1.457 380 D HN 0.726 nan 8.370 nan 0.000 0.475 381 D N -0.879 119.037 120.400 -0.806 0.000 2.812 381 D HA 0.411 5.051 4.640 -0.000 0.000 0.318 381 D C 0.299 176.006 176.300 -0.988 0.000 1.234 381 D CA -0.785 52.695 54.000 -0.867 0.000 0.989 381 D CB 0.333 41.016 40.800 -0.195 0.000 1.442 381 D HN 0.279 nan 8.370 nan 0.000 0.537 382 A N -0.627 121.824 122.820 -0.615 0.000 2.070 382 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 382 A C 1.849 179.426 177.584 -0.011 0.000 1.159 382 A CA 2.169 54.049 52.037 -0.262 0.000 0.656 382 A CB -0.839 18.073 19.000 -0.147 0.000 0.800 382 A HN 0.577 nan 8.150 nan 0.000 0.453 383 E N 0.583 120.745 120.200 -0.064 0.000 2.051 383 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 383 E C 2.278 179.057 176.600 0.298 0.000 0.979 383 E CA 1.639 58.052 56.400 0.022 0.000 0.803 383 E CB -0.304 29.303 29.700 -0.155 0.000 0.761 383 E HN 0.629 nan 8.360 nan 0.000 0.451 384 S N -0.231 115.674 115.700 0.342 0.000 2.419 384 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 384 S C 1.790 176.666 174.600 0.459 0.000 1.016 384 S CA 0.757 59.244 58.200 0.477 0.000 0.974 384 S CB -0.587 62.693 63.200 0.133 0.000 0.786 384 S HN 0.195 nan 8.310 nan 0.000 0.492 385 F N 2.341 122.381 119.950 0.150 0.000 2.365 385 F HA 0.210 4.737 4.527 -0.000 0.000 0.300 385 F C 2.244 178.067 175.800 0.039 0.000 1.090 385 F CA -0.043 58.032 58.000 0.125 0.000 1.408 385 F CB -0.749 38.320 39.000 0.115 0.000 1.060 385 F HN 0.275 nan 8.300 nan 0.000 0.534 386 K N -0.671 119.706 120.400 -0.039 0.000 2.026 386 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 386 K C 1.988 178.376 176.600 -0.354 0.000 1.048 386 K CA 1.813 57.726 56.287 -0.623 0.000 0.929 386 K CB -0.466 31.542 32.500 -0.820 0.000 0.713 386 K HN 0.216 nan 8.250 nan 0.000 0.439 387 Y N 1.194 121.550 120.300 0.092 0.000 2.200 387 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 387 Y C 2.169 178.161 175.900 0.153 0.000 1.137 387 Y CA 1.139 59.328 58.100 0.149 0.000 1.163 387 Y CB -0.181 38.382 38.460 0.171 0.000 0.988 387 Y HN -0.041 nan 8.280 nan 0.000 0.518 388 K N 0.008 120.571 120.400 0.271 0.000 2.057 388 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 388 K C 2.410 179.159 176.600 0.248 0.000 1.049 388 K CA 1.116 57.525 56.287 0.204 0.000 0.931 388 K CB -0.380 32.227 32.500 0.179 0.000 0.714 388 K HN 0.282 nan 8.250 nan 0.000 0.440 389 A N 1.815 124.735 122.820 0.167 0.000 1.933 389 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 389 A C 2.053 179.811 177.584 0.290 0.000 1.175 389 A CA 1.670 53.804 52.037 0.162 0.000 0.628 389 A CB -0.343 18.574 19.000 -0.138 0.000 0.814 389 A HN 0.237 nan 8.150 nan 0.000 0.444 390 K N -1.850 118.674 120.400 0.207 0.000 2.097 390 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 390 K C 1.889 178.659 176.600 0.283 0.000 1.050 390 K CA 1.574 57.994 56.287 0.222 0.000 0.938 390 K CB -0.394 32.200 32.500 0.157 0.000 0.718 390 K HN 0.496 nan 8.250 nan 0.000 0.442 391 Y N 1.306 121.722 120.300 0.194 0.000 2.181 391 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 391 Y C 1.774 177.779 175.900 0.176 0.000 1.146 391 Y CA 1.781 59.994 58.100 0.190 0.000 1.164 391 Y CB -0.062 38.481 38.460 0.139 0.000 0.982 391 Y HN 0.023 nan 8.280 nan 0.000 0.515 392 I N 0.075 120.874 120.570 0.382 0.000 2.208 392 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 392 I C 2.280 178.496 176.117 0.165 0.000 1.097 392 I CA 1.684 63.154 61.300 0.282 0.000 1.363 392 I CB -0.334 37.904 38.000 0.397 0.000 1.051 392 I HN 0.226 nan 8.210 nan 0.000 0.413 393 K N 0.235 120.766 120.400 0.217 0.000 2.031 393 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 393 K C 2.153 178.796 176.600 0.072 0.000 1.049 393 K CA 1.175 57.551 56.287 0.149 0.000 0.939 393 K CB -0.173 32.453 32.500 0.210 0.000 0.717 393 K HN 0.373 nan 8.250 nan 0.000 0.438 394 Q N 0.512 120.344 119.800 0.054 0.000 2.096 394 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 394 Q C 1.811 177.771 176.000 -0.068 0.000 0.982 394 Q CA 1.086 56.888 55.803 -0.001 0.000 0.850 394 Q CB 0.073 28.811 28.738 0.000 0.000 0.901 394 Q HN 0.248 nan 8.270 nan 0.000 0.422 395 Q N 0.147 119.850 119.800 -0.161 0.000 2.403 395 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 395 Q C -0.213 175.755 176.000 -0.054 0.000 0.932 395 Q CA 0.258 55.957 55.803 -0.173 0.000 0.945 395 Q CB 0.524 29.038 28.738 -0.373 0.000 1.045 395 Q HN 0.412 nan 8.270 nan 0.000 0.511 396 Q N 0.398 120.187 119.800 -0.017 0.000 2.468 396 Q HA -0.188 4.152 4.340 -0.000 0.000 0.289 396 Q C -0.564 175.451 176.000 0.025 0.000 1.299 396 Q CA 0.244 56.053 55.803 0.010 0.000 0.838 396 Q CB -1.997 26.748 28.738 0.011 0.000 1.195 396 Q HN 0.364 nan 8.270 nan 0.000 0.456 397 L N -1.581 119.662 121.223 0.033 0.000 2.475 397 L HA 0.250 4.590 4.340 -0.000 0.000 0.253 397 L C 1.855 178.749 176.870 0.040 0.000 1.198 397 L CA 0.492 55.366 54.840 0.058 0.000 0.814 397 L CB 0.150 42.263 42.059 0.091 0.000 1.134 397 L HN 0.309 nan 8.230 nan 0.000 0.478 398 G N -0.570 108.277 108.800 0.079 0.000 2.448 398 G HA2 0.337 4.297 3.960 -0.000 0.000 0.218 398 G HA3 0.337 4.297 3.960 -0.000 0.000 0.218 398 G C 0.577 175.429 174.900 -0.080 0.000 1.135 398 G CA 0.770 45.939 45.100 0.114 0.000 0.784 398 G HN 0.962 nan 8.290 nan 0.000 0.543 399 G N -2.040 106.686 108.800 -0.124 0.000 2.373 399 G HA2 0.363 4.323 3.960 -0.000 0.000 0.250 399 G HA3 0.363 4.323 3.960 -0.000 0.000 0.250 399 G C -1.718 173.164 174.900 -0.031 0.000 1.304 399 G CA 0.138 45.106 45.100 -0.219 0.000 0.948 399 G HN 0.821 nan 8.290 nan 0.000 0.474 400 V N 1.247 121.183 119.914 0.037 0.000 2.823 400 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 400 V C -0.624 175.523 176.094 0.088 0.000 1.072 400 V CA -0.725 61.660 62.300 0.141 0.000 0.937 400 V CB 1.808 33.799 31.823 0.281 0.000 1.013 400 V HN 1.128 nan 8.190 nan 0.000 0.430 401 M N 6.768 126.442 119.600 0.123 0.000 2.530 401 M HA 0.679 5.159 4.480 -0.000 0.000 0.307 401 M C -2.058 174.380 176.300 0.230 0.000 1.161 401 M CA -0.528 54.827 55.300 0.092 0.000 0.903 401 M CB 1.950 34.618 32.600 0.113 0.000 1.711 401 M HN 0.761 nan 8.290 nan 0.000 0.451 402 F N 2.039 122.022 119.950 0.054 0.000 2.631 402 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 402 F C -2.149 173.699 175.800 0.079 0.000 1.097 402 F CA -1.084 56.867 58.000 -0.082 0.000 0.952 402 F CB 1.181 39.810 39.000 -0.618 0.000 1.307 402 F HN 0.692 nan 8.300 nan 0.000 0.450 403 W N 5.144 126.494 121.300 0.084 0.000 2.538 403 W HA 0.585 5.245 4.660 0.000 0.000 0.322 403 W C -1.990 174.654 176.519 0.210 0.000 1.028 403 W CA -0.715 56.708 57.345 0.131 0.000 1.228 403 W CB 1.526 31.040 29.460 0.089 0.000 1.356 403 W HN 1.018 nan 8.180 nan 0.000 0.452 404 H N 2.138 121.090 119.070 -0.196 0.000 2.985 404 H HA 0.374 4.930 4.556 -0.000 0.000 0.360 404 H C 0.514 175.732 175.328 -0.183 0.000 1.221 404 H CA -0.940 54.832 56.048 -0.460 0.000 1.121 404 H CB 1.203 30.201 29.762 -1.274 0.000 1.854 404 H HN 0.279 nan 8.280 nan 0.000 0.551 405 L N 0.759 122.010 121.223 0.045 0.000 2.089 405 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 405 L C 2.456 178.920 176.870 -0.676 0.000 1.079 405 L CA 1.961 56.803 54.840 0.004 0.000 0.758 405 L CB -0.614 41.566 42.059 0.202 0.000 0.891 405 L HN 1.036 nan 8.230 nan 0.000 0.433 406 G N -1.406 106.942 108.800 -0.753 0.000 2.559 406 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 406 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 406 G C 1.384 175.988 174.900 -0.494 0.000 1.126 406 G CA 0.177 44.690 45.100 -0.977 0.000 0.778 406 G HN 0.473 nan 8.290 nan 0.000 0.543 407 Q N -0.409 119.106 119.800 -0.474 0.000 2.356 407 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 407 Q C 0.214 176.231 176.000 0.027 0.000 0.901 407 Q CA -0.420 55.262 55.803 -0.203 0.000 0.938 407 Q CB 0.517 29.124 28.738 -0.219 0.000 1.081 407 Q HN 0.281 nan 8.270 nan 0.000 0.517 408 D N 1.746 122.200 120.400 0.091 0.000 2.360 408 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 408 D C -0.085 176.254 176.300 0.064 0.000 1.184 408 D CA -0.136 53.897 54.000 0.055 0.000 0.930 408 D CB 0.677 41.543 40.800 0.110 0.000 1.161 408 D HN 0.092 nan 8.370 nan 0.000 0.447 409 N N 1.203 119.968 118.700 0.108 0.000 2.294 409 N HA 0.014 4.754 4.740 -0.000 0.000 0.248 409 N C 0.883 176.442 175.510 0.082 0.000 1.300 409 N CA -0.233 52.856 53.050 0.066 0.000 0.925 409 N CB 0.359 38.879 38.487 0.056 0.000 1.188 409 N HN 0.184 nan 8.380 nan 0.000 0.512 410 R N -0.447 120.097 120.500 0.074 0.000 2.120 410 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 410 R C 0.559 176.917 176.300 0.097 0.000 1.123 410 R CA 0.888 57.049 56.100 0.103 0.000 0.975 410 R CB -0.996 29.348 30.300 0.073 0.000 0.866 410 R HN 0.623 nan 8.270 nan 0.000 0.446 411 N N -0.073 118.666 118.700 0.065 0.000 2.521 411 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 411 N C 0.580 176.122 175.510 0.054 0.000 1.146 411 N CA 0.973 54.053 53.050 0.051 0.000 0.893 411 N CB 0.157 38.661 38.487 0.028 0.000 0.975 411 N HN 0.337 nan 8.380 nan 0.000 0.451 412 G N 1.534 110.378 108.800 0.072 0.000 2.273 412 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 412 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 412 G C 0.472 175.363 174.900 -0.015 0.000 1.047 412 G CA 0.452 45.592 45.100 0.066 0.000 0.869 412 G HN 0.224 nan 8.290 nan 0.000 0.502 413 D N -0.146 120.226 120.400 -0.046 0.000 2.117 413 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 413 D C 2.753 178.913 176.300 -0.234 0.000 0.987 413 D CA 1.008 54.942 54.000 -0.109 0.000 0.829 413 D CB -0.050 40.712 40.800 -0.064 0.000 0.961 413 D HN 0.538 nan 8.370 nan 0.000 0.460 414 L N 0.186 121.175 121.223 -0.389 0.000 2.017 414 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 414 L C 2.469 179.169 176.870 -0.284 0.000 1.073 414 L CA 0.646 55.154 54.840 -0.554 0.000 0.745 414 L CB -0.463 40.799 42.059 -1.327 0.000 0.894 414 L HN 0.104 nan 8.230 nan 0.000 0.432 415 L N 0.434 121.556 121.223 -0.168 0.000 2.046 415 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 415 L C 2.607 179.424 176.870 -0.088 0.000 1.077 415 L CA 2.022 56.837 54.840 -0.041 0.000 0.747 415 L CB -0.770 41.357 42.059 0.113 0.000 0.896 415 L HN 0.129 nan 8.230 nan 0.000 0.432 416 A N -0.383 122.371 122.820 -0.110 0.000 1.933 416 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 416 A C 2.463 179.863 177.584 -0.306 0.000 1.175 416 A CA 1.768 53.719 52.037 -0.142 0.000 0.628 416 A CB -1.142 17.796 19.000 -0.104 0.000 0.814 416 A HN 0.611 nan 8.150 nan 0.000 0.444 417 A N -0.076 122.495 122.820 -0.414 0.000 1.858 417 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 417 A C 2.173 179.043 177.584 -1.190 0.000 1.190 417 A CA 1.536 53.066 52.037 -0.845 0.000 0.617 417 A CB -0.678 17.970 19.000 -0.587 0.000 0.827 417 A HN 0.470 nan 8.150 nan 0.000 0.443 418 L N -0.539 120.305 121.223 -0.631 0.000 2.012 418 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 418 L C 2.456 179.023 176.870 -0.504 0.000 1.073 418 L CA 1.961 56.452 54.840 -0.582 0.000 0.748 418 L CB -0.651 41.229 42.059 -0.298 0.000 0.891 418 L HN 0.551 nan 8.230 nan 0.000 0.431 419 D N -0.110 120.146 120.400 -0.239 0.000 2.117 419 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 419 D C 2.312 178.538 176.300 -0.123 0.000 0.987 419 D CA 1.170 55.140 54.000 -0.050 0.000 0.829 419 D CB 0.047 40.846 40.800 -0.003 0.000 0.961 419 D HN 0.077 nan 8.370 nan 0.000 0.460 420 R N -1.144 119.161 120.500 -0.325 0.000 2.070 420 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 420 R C 1.967 178.105 176.300 -0.270 0.000 1.137 420 R CA 1.402 57.322 56.100 -0.300 0.000 0.945 420 R CB -0.455 29.573 30.300 -0.453 0.000 0.845 420 R HN 0.267 nan 8.270 nan 0.000 0.430 421 Y N -0.357 119.605 120.300 -0.564 0.000 2.333 421 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 421 Y C 1.947 177.778 175.900 -0.116 0.000 1.144 421 Y CA 0.680 58.398 58.100 -0.636 0.000 1.228 421 Y CB -0.529 37.519 38.460 -0.687 0.000 0.985 421 Y HN 0.072 nan 8.280 nan 0.000 0.542 422 F N -0.701 119.327 119.950 0.130 0.000 2.317 422 F HA 0.042 4.569 4.527 -0.000 0.000 0.293 422 F C 1.422 177.292 175.800 0.117 0.000 1.085 422 F CA 0.741 58.818 58.000 0.128 0.000 1.390 422 F CB -0.675 38.376 39.000 0.086 0.000 1.077 422 F HN 0.040 nan 8.300 nan 0.000 0.517 423 N N -0.914 117.952 118.700 0.277 0.000 2.193 423 N HA 0.283 5.023 4.740 -0.000 0.000 0.210 423 N C 0.292 175.891 175.510 0.148 0.000 1.215 423 N CA 0.097 53.261 53.050 0.189 0.000 0.901 423 N CB 0.432 39.012 38.487 0.154 0.000 1.060 423 N HN -0.001 nan 8.380 nan 0.000 0.508 424 A N 0.937 123.844 122.820 0.145 0.000 2.492 424 A HA 0.513 4.833 4.320 -0.000 0.000 0.254 424 A C 1.398 179.081 177.584 0.165 0.000 1.091 424 A CA 0.021 52.141 52.037 0.138 0.000 0.768 424 A CB 0.182 19.262 19.000 0.134 0.000 1.028 424 A HN 0.328 nan 8.150 nan 0.000 0.498 425 A N 2.394 125.284 122.820 0.117 0.000 2.015 425 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 425 A C 1.284 178.927 177.584 0.099 0.000 1.163 425 A CA 1.688 53.784 52.037 0.098 0.000 0.646 425 A CB -0.326 18.717 19.000 0.071 0.000 0.806 425 A HN 0.860 nan 8.150 nan 0.000 0.448 426 D N -2.657 117.811 120.400 0.113 0.000 2.358 426 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 426 D C -0.114 176.279 176.300 0.156 0.000 1.123 426 D CA -0.327 53.736 54.000 0.104 0.000 0.833 426 D CB -0.539 40.310 40.800 0.082 0.000 0.946 426 D HN 0.418 nan 8.370 nan 0.000 0.505 427 Y N 1.115 121.448 120.300 0.055 0.000 2.335 427 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 427 Y C -1.491 174.437 175.900 0.046 0.000 0.977 427 Y CA -1.489 56.649 58.100 0.063 0.000 1.114 427 Y CB 1.664 40.195 38.460 0.117 0.000 1.182 427 Y HN -0.188 nan 8.280 nan 0.000 0.463 428 D N 4.658 124.682 120.400 -0.627 0.000 2.421 428 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 428 D C -0.822 175.100 176.300 -0.630 0.000 1.238 428 D CA -0.591 53.133 54.000 -0.458 0.000 0.919 428 D CB 0.742 41.418 40.800 -0.208 0.000 1.152 428 D HN 0.670 nan 8.370 nan 0.000 0.552 429 D N 1.480 121.530 120.400 -0.584 0.000 2.395 429 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 429 D C 1.251 177.454 176.300 -0.162 0.000 1.146 429 D CA 0.000 53.762 54.000 -0.397 0.000 0.830 429 D CB -0.026 40.624 40.800 -0.249 0.000 0.958 429 D HN 0.192 nan 8.370 nan 0.000 0.501 430 S N 0.232 115.855 115.700 -0.129 0.000 2.400 430 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 430 S C 1.536 176.113 174.600 -0.038 0.000 1.025 430 S CA 0.921 59.088 58.200 -0.056 0.000 0.993 430 S CB -0.507 62.666 63.200 -0.046 0.000 0.808 430 S HN 0.391 nan 8.310 nan 0.000 0.478 431 Q N 0.274 120.039 119.800 -0.059 0.000 2.198 431 Q HA 0.400 4.740 4.340 -0.000 0.000 0.209 431 Q C -0.568 175.424 176.000 -0.013 0.000 0.848 431 Q CA -0.468 55.319 55.803 -0.027 0.000 0.974 431 Q CB 0.323 29.044 28.738 -0.029 0.000 1.115 431 Q HN 0.458 nan 8.270 nan 0.000 0.494 432 L N 2.503 123.706 121.223 -0.034 0.000 2.534 432 L HA 0.013 4.353 4.340 -0.000 0.000 0.271 432 L C -0.177 176.759 176.870 0.109 0.000 1.178 432 L CA 0.463 55.297 54.840 -0.011 0.000 0.907 432 L CB 0.421 42.416 42.059 -0.106 0.000 1.164 432 L HN -0.047 nan 8.230 nan 0.000 0.482 433 D N 5.387 125.897 120.400 0.183 0.000 2.344 433 D HA 0.030 4.670 4.640 -0.000 0.000 0.253 433 D C 0.880 177.385 176.300 0.342 0.000 1.255 433 D CA -0.110 54.018 54.000 0.212 0.000 0.894 433 D CB 0.694 41.600 40.800 0.177 0.000 1.067 433 D HN 0.495 nan 8.370 nan 0.000 0.492 434 M N 2.545 122.318 119.600 0.288 0.000 2.686 434 M HA 0.162 4.642 4.480 -0.000 0.000 0.246 434 M C 1.253 177.676 176.300 0.205 0.000 1.096 434 M CA 0.429 55.956 55.300 0.379 0.000 1.076 434 M CB -1.467 31.349 32.600 0.361 0.000 1.504 434 M HN 0.593 nan 8.290 nan 0.000 0.524 435 G N 0.791 109.657 108.800 0.110 0.000 2.782 435 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 435 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 435 G C 0.232 175.087 174.900 -0.074 0.000 1.372 435 G CA 0.117 45.234 45.100 0.029 0.000 0.862 435 G HN 0.437 nan 8.290 nan 0.000 0.547 436 T N -1.687 112.827 114.554 -0.067 0.000 3.228 436 T HA 0.605 4.955 4.350 -0.000 0.000 0.278 436 T C 1.242 175.882 174.700 -0.099 0.000 1.014 436 T CA 1.042 63.085 62.100 -0.094 0.000 0.904 436 T CB 0.390 69.231 68.868 -0.044 0.000 1.110 436 T HN 1.976 nan 8.240 nan 0.000 0.541 437 G N 1.587 110.327 108.800 -0.101 0.000 2.614 437 G HA2 0.463 4.423 3.960 -0.000 0.000 0.239 437 G HA3 0.463 4.423 3.960 -0.000 0.000 0.239 437 G C -0.025 174.845 174.900 -0.051 0.000 1.240 437 G CA -0.807 44.286 45.100 -0.012 0.000 0.842 437 G HN 0.601 nan 8.290 nan 0.000 0.584 438 L N 0.922 122.169 121.223 0.039 0.000 2.477 438 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 438 L C 0.859 177.811 176.870 0.137 0.000 1.157 438 L CA -0.379 54.491 54.840 0.050 0.000 0.889 438 L CB 0.272 42.370 42.059 0.064 0.000 1.158 438 L HN 0.371 nan 8.230 nan 0.000 0.473 439 R N 1.944 122.491 120.500 0.079 0.000 2.500 439 R HA 0.246 4.586 4.340 -0.000 0.000 0.275 439 R C -0.758 175.687 176.300 0.241 0.000 1.051 439 R CA -0.513 55.708 56.100 0.202 0.000 1.088 439 R CB 0.527 30.882 30.300 0.093 0.000 1.063 439 R HN 0.321 nan 8.270 nan 0.000 0.511 440 Y N 0.999 121.425 120.300 0.211 0.000 2.436 440 Y HA 0.068 4.618 4.550 -0.000 0.000 0.336 440 Y C 0.903 176.867 175.900 0.107 0.000 1.049 440 Y CA 0.340 58.541 58.100 0.169 0.000 1.294 440 Y CB 0.857 39.431 38.460 0.190 0.000 1.179 440 Y HN 0.740 nan 8.280 nan 0.000 0.520 441 T N 1.622 115.977 114.554 -0.332 0.000 3.105 441 T HA 0.306 4.656 4.350 -0.000 0.000 0.253 441 T C 0.852 175.385 174.700 -0.278 0.000 1.047 441 T CA 0.035 62.011 62.100 -0.207 0.000 0.944 441 T CB -0.420 68.356 68.868 -0.152 0.000 1.016 441 T HN 0.792 nan 8.240 nan 0.000 0.544 442 G N 0.984 109.455 108.800 -0.547 0.000 2.491 442 G HA2 0.457 4.417 3.960 -0.000 0.000 0.238 442 G HA3 0.457 4.417 3.960 -0.000 0.000 0.238 442 G C -0.764 174.093 174.900 -0.072 0.000 1.277 442 G CA -0.216 44.704 45.100 -0.299 0.000 0.851 442 G HN 0.392 nan 8.290 nan 0.000 0.573 443 V N 1.327 121.160 119.914 -0.135 0.000 2.588 443 V HA 0.829 4.949 4.120 -0.000 0.000 0.304 443 V C 0.711 176.705 176.094 -0.166 0.000 1.042 443 V CA 0.146 62.384 62.300 -0.103 0.000 0.877 443 V CB 1.605 33.360 31.823 -0.113 0.000 0.996 443 V HN 1.166 nan 8.190 nan 0.000 0.425 444 G N 3.766 112.490 108.800 -0.126 0.000 3.105 444 G HA2 0.616 4.576 3.960 -0.000 0.000 0.277 444 G HA3 0.616 4.576 3.960 -0.000 0.000 0.277 444 G C -2.477 172.275 174.900 -0.248 0.000 1.375 444 G CA -1.192 43.782 45.100 -0.211 0.000 0.962 444 G HN 0.460 nan 8.290 nan 0.000 0.541 445 P HA -0.055 nan 4.420 nan 0.000 0.216 445 P C 1.848 179.072 177.300 -0.126 0.000 1.150 445 P CA 1.908 64.820 63.100 -0.313 0.000 0.843 445 P CB 0.148 31.651 31.700 -0.328 0.000 0.787 446 G N -0.803 107.973 108.800 -0.040 0.000 2.572 446 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 446 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 446 G C 0.735 175.646 174.900 0.018 0.000 1.133 446 G CA 0.340 45.448 45.100 0.013 0.000 0.791 446 G HN 0.512 nan 8.290 nan 0.000 0.538 447 N N -0.866 117.835 118.700 0.001 0.000 2.497 447 N HA 0.328 5.068 4.740 -0.000 0.000 0.284 447 N C -0.138 175.361 175.510 -0.018 0.000 1.459 447 N CA -0.516 52.540 53.050 0.010 0.000 0.899 447 N CB 0.169 38.682 38.487 0.042 0.000 1.316 447 N HN 0.004 nan 8.380 nan 0.000 0.500 448 L N 1.390 122.589 121.223 -0.040 0.000 2.456 448 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 448 L C -1.641 175.210 176.870 -0.032 0.000 1.189 448 L CA -1.587 53.218 54.840 -0.058 0.000 0.846 448 L CB 0.221 42.237 42.059 -0.072 0.000 1.111 448 L HN 0.188 nan 8.230 nan 0.000 0.475 449 P HA 0.084 nan 4.420 nan 0.000 0.272 449 P C -0.555 176.730 177.300 -0.025 0.000 1.230 449 P CA -0.443 62.642 63.100 -0.024 0.000 0.788 449 P CB 0.797 32.482 31.700 -0.025 0.000 0.949 450 I N 2.553 123.111 120.570 -0.021 0.000 2.588 450 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 450 I C 0.975 177.080 176.117 -0.020 0.000 1.119 450 I CA 0.671 61.956 61.300 -0.025 0.000 1.419 450 I CB -0.529 37.458 38.000 -0.022 0.000 1.394 450 I HN 0.411 nan 8.210 nan 0.000 0.562 451 M N 4.637 124.224 119.600 -0.022 0.000 2.683 451 M HA 0.400 4.880 4.480 -0.000 0.000 0.274 451 M C -0.565 175.733 176.300 -0.003 0.000 1.272 451 M CA -0.643 54.651 55.300 -0.010 0.000 0.833 451 M CB 2.994 35.590 32.600 -0.007 0.000 1.708 451 M HN 0.652 nan 8.290 nan 0.000 0.463 452 T N -0.796 113.765 114.554 0.011 0.000 2.906 452 T HA 0.979 5.329 4.350 -0.000 0.000 0.295 452 T C -1.105 173.618 174.700 0.039 0.000 1.061 452 T CA -0.779 61.333 62.100 0.020 0.000 1.000 452 T CB 2.212 71.089 68.868 0.015 0.000 1.103 452 T HN 0.998 nan 8.240 nan 0.000 0.486 453 A N 2.040 124.892 122.820 0.053 0.000 2.599 453 A HA 0.793 5.113 4.320 -0.000 0.000 0.294 453 A C -3.279 174.354 177.584 0.080 0.000 1.055 453 A CA -1.471 50.611 52.037 0.074 0.000 0.683 453 A CB 0.362 19.420 19.000 0.097 0.000 1.278 453 A HN 0.688 nan 8.150 nan 0.000 0.412 454 P HA 0.412 nan 4.420 nan 0.000 0.269 454 P C 0.188 177.552 177.300 0.106 0.000 1.209 454 P CA 0.362 63.515 63.100 0.089 0.000 0.776 454 P CB 0.648 32.408 31.700 0.100 0.000 0.876 455 A N 3.056 125.933 122.820 0.095 0.000 2.520 455 A HA 0.056 4.376 4.320 -0.000 0.000 0.235 455 A C -0.232 177.427 177.584 0.125 0.000 1.065 455 A CA 0.003 52.112 52.037 0.120 0.000 0.764 455 A CB -0.600 18.458 19.000 0.098 0.000 1.002 455 A HN 0.585 nan 8.150 nan 0.000 0.502 456 Y N 2.152 122.458 120.300 0.009 0.000 2.411 456 Y HA 0.397 4.947 4.550 0.000 0.000 0.333 456 Y C -0.258 175.642 175.900 0.001 0.000 1.186 456 Y CA 0.059 58.086 58.100 -0.121 0.000 1.381 456 Y CB 0.656 38.795 38.460 -0.535 0.000 1.273 456 Y HN 0.363 nan 8.280 nan 0.000 0.546 457 V N 9.027 128.466 119.914 -0.790 0.000 2.349 457 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 457 V C -2.256 173.343 176.094 -0.824 0.000 1.014 457 V CA -2.099 59.860 62.300 -0.568 0.000 0.826 457 V CB 1.167 32.848 31.823 -0.236 0.000 1.009 457 V HN 0.744 nan 8.190 nan 0.000 0.431 458 P HA 0.263 nan 4.420 nan 0.000 0.265 458 P C 1.034 178.247 177.300 -0.146 0.000 1.193 458 P CA 1.352 64.308 63.100 -0.240 0.000 0.765 458 P CB 0.787 32.484 31.700 -0.004 0.000 0.823 459 G N 1.258 110.025 108.800 -0.054 0.000 2.213 459 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 459 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 459 G C 0.309 175.162 174.900 -0.079 0.000 0.992 459 G CA -0.064 45.010 45.100 -0.043 0.000 0.632 459 G HN 0.595 nan 8.290 nan 0.000 0.511 460 T N 1.930 116.392 114.554 -0.153 0.000 2.909 460 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 460 T C 0.133 174.678 174.700 -0.258 0.000 1.005 460 T CA 0.589 62.514 62.100 -0.292 0.000 1.084 460 T CB 1.570 70.111 68.868 -0.545 0.000 0.975 460 T HN 0.190 nan 8.240 nan 0.000 0.509 461 T N 3.261 117.635 114.554 -0.300 0.000 2.758 461 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 461 T C -0.932 173.587 174.700 -0.302 0.000 0.981 461 T CA -0.354 61.663 62.100 -0.139 0.000 0.965 461 T CB 0.113 68.971 68.868 -0.017 0.000 0.927 461 T HN 0.379 nan 8.240 nan 0.000 0.448 462 Y N 1.483 121.784 120.300 0.001 0.000 2.342 462 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 462 Y C 0.681 176.463 175.900 -0.196 0.000 1.067 462 Y CA -1.020 57.043 58.100 -0.061 0.000 1.128 462 Y CB 1.043 39.502 38.460 -0.002 0.000 1.200 462 Y HN 0.774 nan 8.280 nan 0.000 0.464 463 A N 2.519 125.307 122.820 -0.054 0.000 2.272 463 A HA 0.258 4.578 4.320 -0.000 0.000 0.275 463 A C -0.109 177.392 177.584 -0.139 0.000 1.096 463 A CA -0.734 51.200 52.037 -0.171 0.000 0.822 463 A CB 0.323 19.235 19.000 -0.147 0.000 1.088 463 A HN 0.801 nan 8.150 nan 0.000 0.495 464 Q N -0.470 119.246 119.800 -0.139 0.000 2.330 464 Q HA 0.357 4.697 4.340 -0.000 0.000 0.279 464 Q C 1.071 177.024 176.000 -0.079 0.000 1.024 464 Q CA 1.177 56.914 55.803 -0.110 0.000 0.900 464 Q CB 0.141 28.859 28.738 -0.034 0.000 1.221 464 Q HN 1.838 nan 8.270 nan 0.000 0.396 465 G N 2.078 110.824 108.800 -0.091 0.000 2.199 465 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 465 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 465 G C 0.233 175.125 174.900 -0.013 0.000 0.982 465 G CA 0.067 45.143 45.100 -0.040 0.000 0.632 465 G HN 1.077 nan 8.290 nan 0.000 0.529 466 A N 0.041 122.849 122.820 -0.020 0.000 2.520 466 A HA 0.601 4.921 4.320 -0.000 0.000 0.235 466 A C 0.409 178.062 177.584 0.115 0.000 1.065 466 A CA 0.579 52.661 52.037 0.075 0.000 0.764 466 A CB 0.242 19.348 19.000 0.177 0.000 1.002 466 A HN 1.001 nan 8.150 nan 0.000 0.502 467 L N 2.436 123.752 121.223 0.154 0.000 2.346 467 L HA 0.696 5.036 4.340 -0.000 0.000 0.276 467 L C -0.234 176.742 176.870 0.177 0.000 1.006 467 L CA -0.784 54.163 54.840 0.179 0.000 0.817 467 L CB 1.848 43.979 42.059 0.121 0.000 1.272 467 L HN 0.722 nan 8.230 nan 0.000 0.421 468 V N -0.416 119.609 119.914 0.184 0.000 3.147 468 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 468 V C -0.405 175.794 176.094 0.176 0.000 1.209 468 V CA -0.690 61.675 62.300 0.109 0.000 1.023 468 V CB 2.065 33.845 31.823 -0.073 0.000 1.059 468 V HN 0.756 nan 8.190 nan 0.000 0.435 469 S N 1.965 117.772 115.700 0.178 0.000 2.489 469 S HA 0.859 5.329 4.470 -0.000 0.000 0.291 469 S C -1.105 173.686 174.600 0.319 0.000 1.151 469 S CA -0.524 57.819 58.200 0.237 0.000 1.082 469 S CB 1.322 64.606 63.200 0.139 0.000 1.019 469 S HN 1.591 nan 8.310 nan 0.000 0.492 470 Y N 1.123 121.552 120.300 0.216 0.000 2.436 470 Y HA 0.275 4.825 4.550 -0.000 0.000 0.327 470 Y C -0.409 175.645 175.900 0.256 0.000 1.138 470 Y CA -0.637 57.509 58.100 0.078 0.000 1.042 470 Y CB 1.360 39.603 38.460 -0.362 0.000 1.302 470 Y HN 0.969 nan 8.280 nan 0.000 0.439 471 Q N 3.934 123.591 119.800 -0.238 0.000 2.453 471 Q HA -0.247 4.093 4.340 -0.000 0.000 0.294 471 Q C 1.060 177.043 176.000 -0.029 0.000 1.295 471 Q CA 1.398 57.111 55.803 -0.149 0.000 0.853 471 Q CB -1.550 27.112 28.738 -0.127 0.000 1.193 471 Q HN 1.506 nan 8.270 nan 0.000 0.461 472 G N -2.176 106.564 108.800 -0.101 0.000 2.184 472 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 472 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 472 G C -0.292 174.308 174.900 -0.500 0.000 0.975 472 G CA 0.658 45.578 45.100 -0.300 0.000 0.642 472 G HN 0.406 nan 8.290 nan 0.000 0.536 473 Y N -1.375 118.926 120.300 0.003 0.000 2.598 473 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 473 Y C 0.401 176.222 175.900 -0.131 0.000 1.038 473 Y CA -1.160 56.823 58.100 -0.194 0.000 1.100 473 Y CB 2.017 40.146 38.460 -0.552 0.000 1.281 473 Y HN 0.077 nan 8.280 nan 0.000 0.488 474 V N 1.287 121.166 119.914 -0.058 0.000 2.483 474 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 474 V C -1.231 174.801 176.094 -0.103 0.000 1.035 474 V CA -0.869 61.452 62.300 0.034 0.000 0.896 474 V CB 0.751 32.590 31.823 0.026 0.000 0.986 474 V HN 0.651 nan 8.190 nan 0.000 0.447 475 W N 2.489 123.808 121.300 0.033 0.000 2.781 475 W HA 0.741 5.401 4.660 -0.000 0.000 0.345 475 W C -0.164 176.488 176.519 0.221 0.000 1.085 475 W CA -0.625 56.772 57.345 0.086 0.000 1.198 475 W CB 1.399 30.848 29.460 -0.019 0.000 1.423 475 W HN 0.424 nan 8.180 nan 0.000 0.532 476 Q N 1.064 121.134 119.800 0.451 0.000 2.356 476 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 476 Q C -0.264 175.750 176.000 0.023 0.000 1.058 476 Q CA -0.599 55.342 55.803 0.229 0.000 0.802 476 Q CB 1.964 30.757 28.738 0.091 0.000 1.303 476 Q HN 0.542 nan 8.270 nan 0.000 0.444 477 T N 0.411 114.766 114.554 -0.331 0.000 2.907 477 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 477 T C 0.459 174.908 174.700 -0.418 0.000 1.017 477 T CA -0.459 61.196 62.100 -0.741 0.000 1.118 477 T CB 1.098 69.406 68.868 -0.932 0.000 0.948 477 T HN 0.698 nan 8.240 nan 0.000 0.531 478 K N 1.336 121.433 120.400 -0.506 0.000 2.379 478 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 478 K C -0.100 176.560 176.600 0.101 0.000 1.031 478 K CA -0.019 56.178 56.287 -0.150 0.000 1.037 478 K CB 0.217 32.703 32.500 -0.023 0.000 0.824 478 K HN 0.854 nan 8.250 nan 0.000 0.516 479 W N -1.342 119.870 121.300 -0.145 0.000 2.940 479 W HA 0.612 5.272 4.660 0.000 0.000 0.394 479 W C -0.398 176.035 176.519 -0.144 0.000 1.155 479 W CA -1.386 55.895 57.345 -0.108 0.000 1.165 479 W CB -0.076 29.346 29.460 -0.064 0.000 1.492 479 W HN -0.186 nan 8.180 nan 0.000 0.593 480 G N -1.328 107.600 108.800 0.213 0.000 2.552 480 G HA2 0.496 4.456 3.960 -0.000 0.000 0.318 480 G HA3 0.496 4.456 3.960 -0.000 0.000 0.318 480 G C -1.278 173.675 174.900 0.088 0.000 1.240 480 G CA -0.899 44.178 45.100 -0.038 0.000 1.002 480 G HN 1.024 nan 8.290 nan 0.000 0.493 481 Y N -2.184 118.149 120.300 0.054 0.000 3.389 481 Y HA -0.162 4.388 4.550 -0.000 0.000 0.213 481 Y C 0.479 176.414 175.900 0.057 0.000 1.272 481 Y CA -0.347 57.787 58.100 0.057 0.000 1.444 481 Y CB -1.661 36.843 38.460 0.074 0.000 1.445 481 Y HN 0.187 nan 8.280 nan 0.000 0.583 482 I N 1.168 121.768 120.570 0.050 0.000 2.379 482 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 482 I C 1.419 177.657 176.117 0.202 0.000 1.063 482 I CA 0.687 61.995 61.300 0.014 0.000 1.351 482 I CB 0.823 38.630 38.000 -0.322 0.000 1.410 482 I HN 0.406 nan 8.210 nan 0.000 0.505 483 T N 0.469 115.145 114.554 0.203 0.000 3.044 483 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 483 T C 0.830 175.683 174.700 0.255 0.000 1.019 483 T CA -0.212 62.021 62.100 0.221 0.000 0.921 483 T CB 0.338 69.297 68.868 0.151 0.000 1.053 483 T HN 0.340 nan 8.240 nan 0.000 0.533 484 S N 0.970 116.829 115.700 0.265 0.000 2.747 484 S HA 0.824 5.294 4.470 -0.000 0.000 0.300 484 S C 0.110 174.815 174.600 0.176 0.000 1.121 484 S CA -0.672 57.651 58.200 0.204 0.000 0.995 484 S CB 1.295 64.572 63.200 0.129 0.000 1.113 484 S HN 0.691 nan 8.310 nan 0.000 0.547 485 A N 1.941 124.627 122.820 -0.224 0.000 2.302 485 A HA 0.665 4.985 4.320 -0.000 0.000 0.285 485 A C -2.721 174.091 177.584 -1.288 0.000 1.105 485 A CA -1.743 49.637 52.037 -1.094 0.000 0.816 485 A CB -0.351 18.056 19.000 -0.988 0.000 1.067 485 A HN 0.455 nan 8.150 nan 0.000 0.489 486 P HA 0.245 nan 4.420 nan 0.000 0.265 486 P C 1.022 177.478 177.300 -1.407 0.000 1.193 486 P CA 1.983 63.678 63.100 -2.343 0.000 0.765 486 P CB 0.672 30.488 31.700 -3.140 0.000 0.823 487 G N 1.949 110.189 108.800 -0.934 0.000 2.199 487 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 487 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 487 G C 1.088 175.881 174.900 -0.177 0.000 0.982 487 G CA 0.554 45.419 45.100 -0.393 0.000 0.632 487 G HN 0.501 nan 8.290 nan 0.000 0.529 488 S N -0.622 114.956 115.700 -0.204 0.000 2.549 488 S HA 0.286 4.756 4.470 -0.000 0.000 0.225 488 S C -0.057 174.537 174.600 -0.010 0.000 1.039 488 S CA 0.331 58.481 58.200 -0.082 0.000 0.942 488 S CB 0.715 63.857 63.200 -0.098 0.000 0.881 488 S HN 0.489 nan 8.310 nan 0.000 0.503 489 D N 0.996 121.403 120.400 0.012 0.000 2.502 489 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 489 D C 0.604 176.968 176.300 0.107 0.000 1.092 489 D CA -0.147 53.913 54.000 0.100 0.000 0.839 489 D CB 1.891 42.799 40.800 0.180 0.000 1.264 489 D HN 0.074 nan 8.370 nan 0.000 0.511 490 S N 2.187 117.956 115.700 0.116 0.000 2.660 490 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 490 S C 1.444 176.034 174.600 -0.017 0.000 0.966 490 S CA 0.672 58.953 58.200 0.136 0.000 0.940 490 S CB -0.063 63.269 63.200 0.220 0.000 0.773 490 S HN 0.410 nan 8.310 nan 0.000 0.535 491 A N -0.141 122.475 122.820 -0.340 0.000 2.169 491 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 491 A C 0.210 177.254 177.584 -0.900 0.000 1.153 491 A CA -0.345 50.940 52.037 -1.253 0.000 0.756 491 A CB -0.313 17.775 19.000 -1.520 0.000 0.813 491 A HN 0.705 nan 8.150 nan 0.000 0.471 492 W N -1.039 120.061 121.300 -0.333 0.000 2.496 492 W HA 0.582 5.242 4.660 0.000 0.000 0.327 492 W C -0.484 176.075 176.519 0.067 0.000 1.086 492 W CA -0.822 56.436 57.345 -0.145 0.000 1.222 492 W CB 1.217 30.560 29.460 -0.195 0.000 1.304 492 W HN 0.056 nan 8.180 nan 0.000 0.547 493 L N 3.999 125.434 121.223 0.352 0.000 2.333 493 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 493 L C -0.084 176.857 176.870 0.119 0.000 1.004 493 L CA -1.221 53.735 54.840 0.193 0.000 0.820 493 L CB 1.128 43.228 42.059 0.069 0.000 1.247 493 L HN 0.333 nan 8.230 nan 0.000 0.416 494 K N 3.725 123.996 120.400 -0.214 0.000 2.383 494 K HA 0.270 4.590 4.320 -0.000 0.000 0.286 494 K C 0.473 176.824 176.600 -0.415 0.000 1.051 494 K CA 0.345 56.170 56.287 -0.769 0.000 0.974 494 K CB 0.630 32.414 32.500 -1.193 0.000 0.968 494 K HN 0.685 nan 8.250 nan 0.000 0.475 495 V N 0.691 120.424 119.914 -0.301 0.000 3.548 495 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 495 V C 0.449 176.458 176.094 -0.141 0.000 1.446 495 V CA 0.327 62.524 62.300 -0.171 0.000 1.023 495 V CB 0.503 32.284 31.823 -0.070 0.000 0.820 495 V HN 0.707 nan 8.190 nan 0.000 0.438 496 G N 0.956 109.666 108.800 -0.149 0.000 2.660 496 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 496 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 496 G C -1.267 173.625 174.900 -0.012 0.000 1.432 496 G CA -0.971 44.087 45.100 -0.071 0.000 0.807 496 G HN 0.568 nan 8.290 nan 0.000 0.485 497 R N -0.411 120.085 120.500 -0.007 0.000 2.832 497 R HA 0.844 5.184 4.340 -0.000 0.000 0.271 497 R C 0.396 176.621 176.300 -0.125 0.000 0.996 497 R CA -0.249 55.814 56.100 -0.060 0.000 0.977 497 R CB 1.587 31.853 30.300 -0.056 0.000 1.168 497 R HN 0.941 nan 8.270 nan 0.000 0.482 498 V N -0.894 118.885 119.914 -0.225 0.000 0.673 498 V HA -0.412 3.708 4.120 -0.000 0.000 0.092 498 V C 0.463 176.506 176.094 -0.085 0.000 1.045 498 V CA 2.795 65.001 62.300 -0.157 0.000 3.154 498 V CB -1.848 29.909 31.823 -0.111 0.000 0.336 498 V HN 1.334 nan 8.190 nan 0.000 0.309 499 A N 0.000 122.790 122.820 -0.050 0.000 2.254 499 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 499 A CA 0.000 nan 52.037 nan 0.000 0.836 499 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486