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 1vay_1_F DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 2.180 122.578 120.400 -0.004 0.000 2.263 12 K HA 0.754 5.074 4.320 -0.000 0.000 0.282 12 K C -0.173 176.424 176.600 -0.005 0.000 1.089 12 K CA -0.375 55.910 56.287 -0.004 0.000 0.907 12 K CB 0.469 32.967 32.500 -0.004 0.000 1.148 12 K HN 0.642 nan 8.250 nan 0.000 0.470 13 V N 2.750 122.661 119.914 -0.005 0.000 2.509 13 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 13 V C -0.031 176.058 176.094 -0.008 0.000 1.047 13 V CA -0.674 61.623 62.300 -0.006 0.000 0.952 13 V CB 1.498 33.318 31.823 -0.005 0.000 0.988 13 V HN 0.624 nan 8.190 nan 0.000 0.469 14 V N 5.194 125.101 119.914 -0.011 0.000 2.962 14 V HA 0.445 4.565 4.120 -0.000 0.000 0.313 14 V C -0.331 175.747 176.094 -0.027 0.000 1.099 14 V CA -0.775 61.515 62.300 -0.016 0.000 0.971 14 V CB 2.326 34.140 31.823 -0.015 0.000 1.028 14 V HN 0.675 nan 8.190 nan 0.000 0.430 15 L N 2.773 123.973 121.223 -0.040 0.000 2.281 15 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 15 L C 0.842 177.671 176.870 -0.068 0.000 1.074 15 L CA 0.367 55.160 54.840 -0.077 0.000 0.817 15 L CB 0.907 42.894 42.059 -0.119 0.000 1.168 15 L HN 0.902 nan 8.230 nan 0.000 0.434 16 G N 3.704 112.464 108.800 -0.066 0.000 3.075 16 G HA2 0.208 4.168 3.960 -0.000 0.000 0.156 16 G HA3 0.208 4.168 3.960 -0.000 0.000 0.156 16 G C -0.576 174.297 174.900 -0.046 0.000 1.403 16 G CA -0.483 44.591 45.100 -0.044 0.000 1.033 16 G HN 0.637 nan 8.290 nan 0.000 0.589 17 Q N 0.563 120.348 119.800 -0.026 0.000 2.349 17 Q HA 0.298 4.638 4.340 -0.000 0.000 0.287 17 Q C -0.515 175.474 176.000 -0.019 0.000 1.044 17 Q CA 0.628 56.423 55.803 -0.013 0.000 0.918 17 Q CB 0.428 29.162 28.738 -0.006 0.000 1.242 17 Q HN 0.654 nan 8.270 nan 0.000 0.405 18 N N 0.197 118.905 118.700 0.013 0.000 2.598 18 N HA 0.373 5.113 4.740 -0.000 0.000 0.263 18 N C -1.917 173.662 175.510 0.114 0.000 1.254 18 N CA -0.927 52.145 53.050 0.037 0.000 0.863 18 N CB 1.509 39.966 38.487 -0.049 0.000 1.586 18 N HN 0.597 nan 8.380 nan 0.000 0.491 19 Q N -0.744 119.119 119.800 0.106 0.000 2.594 19 Q HA 0.502 4.841 4.340 -0.000 0.000 0.278 19 Q C -1.918 174.112 176.000 0.049 0.000 0.961 19 Q CA -1.096 54.745 55.803 0.063 0.000 0.844 19 Q CB 1.752 30.455 28.738 -0.057 0.000 1.475 19 Q HN 0.825 nan 8.270 nan 0.000 0.389 20 Y N -1.183 118.974 120.300 -0.239 0.000 2.656 20 Y HA 0.898 5.448 4.550 -0.000 0.000 0.334 20 Y C -0.608 175.109 175.900 -0.306 0.000 1.179 20 Y CA -0.009 57.936 58.100 -0.260 0.000 1.050 20 Y CB 1.408 39.687 38.460 -0.302 0.000 1.308 20 Y HN 1.138 nan 8.280 nan 0.000 0.456 21 G N 1.549 110.049 108.800 -0.501 0.000 2.360 21 G HA2 0.373 4.333 3.960 -0.000 0.000 0.276 21 G HA3 0.373 4.333 3.960 -0.000 0.000 0.276 21 G C -2.174 172.571 174.900 -0.258 0.000 1.256 21 G CA -1.133 43.637 45.100 -0.550 0.000 0.890 21 G HN 0.631 nan 8.290 nan 0.000 0.486 22 K N 0.419 120.677 120.400 -0.236 0.000 2.265 22 K HA 0.787 5.107 4.320 -0.000 0.000 0.267 22 K C 0.050 176.577 176.600 -0.122 0.000 0.994 22 K CA 0.232 56.441 56.287 -0.131 0.000 0.860 22 K CB 1.175 33.622 32.500 -0.088 0.000 1.099 22 K HN 1.016 nan 8.250 nan 0.000 0.448 23 A N 3.584 126.352 122.820 -0.087 0.000 2.312 23 A HA 0.433 4.753 4.320 -0.000 0.000 0.328 23 A C -0.801 176.762 177.584 -0.035 0.000 1.158 23 A CA -0.384 51.609 52.037 -0.072 0.000 0.821 23 A CB 0.148 19.108 19.000 -0.066 0.000 1.170 23 A HN 0.929 nan 8.150 nan 0.000 0.490 24 E N -0.174 120.011 120.200 -0.026 0.000 2.240 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 24 E C -0.871 175.743 176.600 0.023 0.000 1.385 24 E CA 0.389 56.793 56.400 0.007 0.000 0.686 24 E CB -1.474 28.239 29.700 0.021 0.000 1.125 24 E HN 0.377 nan 8.360 nan 0.000 0.359 25 V N 2.449 122.364 119.914 0.002 0.000 2.353 25 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 25 V C 0.854 176.968 176.094 0.033 0.000 1.049 25 V CA -0.228 62.077 62.300 0.008 0.000 0.896 25 V CB 0.908 32.673 31.823 -0.096 0.000 1.025 25 V HN 0.213 nan 8.190 nan 0.000 0.475 26 R N 5.197 125.768 120.500 0.118 0.000 2.288 26 R HA 0.346 4.686 4.340 -0.000 0.000 0.330 26 R C -0.633 175.787 176.300 0.200 0.000 1.069 26 R CA -0.322 55.870 56.100 0.153 0.000 0.941 26 R CB 0.933 31.327 30.300 0.157 0.000 0.998 26 R HN 0.451 nan 8.270 nan 0.000 0.452 27 L N 4.032 125.337 121.223 0.138 0.000 2.365 27 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 27 L C -1.160 175.787 176.870 0.127 0.000 1.000 27 L CA -0.753 54.183 54.840 0.161 0.000 0.819 27 L CB 2.232 44.287 42.059 -0.006 0.000 1.284 27 L HN 0.204 nan 8.230 nan 0.000 0.418 28 V N 5.075 125.065 119.914 0.128 0.000 2.443 28 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 28 V C -0.492 175.610 176.094 0.013 0.000 1.021 28 V CA -0.732 61.594 62.300 0.042 0.000 0.848 28 V CB 1.842 33.666 31.823 0.002 0.000 0.998 28 V HN 0.741 nan 8.190 nan 0.000 0.424 29 K N 4.767 125.147 120.400 -0.034 0.000 2.367 29 K HA 0.613 4.933 4.320 -0.000 0.000 0.263 29 K C -1.126 175.376 176.600 -0.164 0.000 1.000 29 K CA -0.326 55.916 56.287 -0.076 0.000 0.891 29 K CB 1.491 33.934 32.500 -0.095 0.000 1.117 29 K HN 0.394 nan 8.250 nan 0.000 0.443 30 V N 4.010 123.833 119.914 -0.151 0.000 2.439 30 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 30 V C -0.156 175.819 176.094 -0.198 0.000 1.039 30 V CA -0.643 61.548 62.300 -0.182 0.000 0.913 30 V CB 1.634 33.362 31.823 -0.158 0.000 0.983 30 V HN 0.810 nan 8.190 nan 0.000 0.460 31 T N 5.793 120.227 114.554 -0.199 0.000 2.781 31 T HA 0.400 4.750 4.350 -0.000 0.000 0.305 31 T C 0.433 174.998 174.700 -0.224 0.000 1.001 31 T CA -0.510 61.479 62.100 -0.185 0.000 0.950 31 T CB 0.167 68.946 68.868 -0.150 0.000 0.955 31 T HN 0.830 nan 8.240 nan 0.000 0.471 32 R N 1.585 121.915 120.500 -0.284 0.000 2.734 32 R HA 0.226 4.566 4.340 -0.000 0.000 0.395 32 R C 0.516 176.724 176.300 -0.153 0.000 1.096 32 R CA -0.596 55.269 56.100 -0.392 0.000 1.071 32 R CB -0.686 29.104 30.300 -0.850 0.000 1.348 32 R HN 0.377 nan 8.270 nan 0.000 0.600 33 N N -0.027 118.624 118.700 -0.081 0.000 2.459 33 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 33 N C 0.196 175.707 175.510 0.002 0.000 1.046 33 N CA 1.185 54.212 53.050 -0.038 0.000 0.904 33 N CB 0.216 38.683 38.487 -0.034 0.000 0.964 33 N HN 0.497 nan 8.380 nan 0.000 0.444 34 T N -5.990 108.585 114.554 0.034 0.000 2.865 34 T HA 0.713 5.063 4.350 -0.000 0.000 0.294 34 T C 0.753 175.554 174.700 0.168 0.000 1.119 34 T CA -0.536 61.609 62.100 0.074 0.000 1.007 34 T CB 1.290 70.193 68.868 0.058 0.000 1.225 34 T HN -0.027 nan 8.240 nan 0.000 0.515 35 A N 0.218 123.122 122.820 0.140 0.000 2.131 35 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 35 A C 1.588 179.279 177.584 0.179 0.000 1.158 35 A CA 1.049 53.177 52.037 0.152 0.000 0.665 35 A CB -0.685 18.352 19.000 0.061 0.000 0.795 35 A HN 0.671 nan 8.150 nan 0.000 0.460 36 R N 1.471 122.078 120.500 0.177 0.000 2.891 36 R HA 0.180 4.520 4.340 -0.000 0.000 0.248 36 R C -0.603 175.872 176.300 0.293 0.000 1.439 36 R CA -0.138 56.062 56.100 0.166 0.000 1.288 36 R CB -1.249 29.111 30.300 0.099 0.000 1.212 36 R HN 0.646 nan 8.270 nan 0.000 0.605 37 H N 1.801 120.970 119.070 0.166 0.000 2.815 37 H HA 0.104 4.660 4.556 -0.000 0.000 0.350 37 H C -0.063 175.422 175.328 0.261 0.000 1.080 37 H CA -0.197 55.973 56.048 0.203 0.000 1.433 37 H CB 1.034 30.964 29.762 0.279 0.000 1.432 37 H HN 0.412 nan 8.280 nan 0.000 0.592 38 E N 2.398 122.712 120.200 0.190 0.000 2.244 38 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 38 E C -0.396 176.107 176.600 -0.161 0.000 0.914 38 E CA -0.825 55.605 56.400 0.050 0.000 0.794 38 E CB 2.616 32.308 29.700 -0.014 0.000 1.210 38 E HN 0.340 nan 8.360 nan 0.000 0.414 39 I N 1.601 121.980 120.570 -0.318 0.000 2.498 39 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 39 I C -0.329 175.633 176.117 -0.257 0.000 1.032 39 I CA -0.576 60.451 61.300 -0.455 0.000 1.073 39 I CB 1.629 39.055 38.000 -0.957 0.000 1.251 39 I HN 0.351 nan 8.210 nan 0.000 0.426 40 Q N 3.751 123.427 119.800 -0.206 0.000 2.309 40 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 40 Q C -1.280 174.707 176.000 -0.022 0.000 1.023 40 Q CA -0.624 55.124 55.803 -0.092 0.000 0.758 40 Q CB 2.717 31.367 28.738 -0.146 0.000 1.247 40 Q HN 0.381 nan 8.270 nan 0.000 0.455 41 D N 3.828 124.263 120.400 0.059 0.000 2.440 41 D HA 0.463 5.103 4.640 -0.000 0.000 0.239 41 D C -1.292 175.051 176.300 0.072 0.000 1.084 41 D CA -0.209 53.892 54.000 0.168 0.000 0.843 41 D CB 0.800 41.882 40.800 0.471 0.000 1.097 41 D HN 0.456 nan 8.370 nan 0.000 0.531 42 L N 2.904 124.150 121.223 0.039 0.000 2.354 42 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 42 L C 0.131 176.996 176.870 -0.008 0.000 1.008 42 L CA -0.950 53.830 54.840 -0.101 0.000 0.819 42 L CB 2.414 44.384 42.059 -0.148 0.000 1.339 42 L HN 0.275 nan 8.230 nan 0.000 0.420 43 N N 1.034 119.679 118.700 -0.093 0.000 2.696 43 N HA 0.407 5.147 4.740 -0.000 0.000 0.246 43 N C -1.464 174.016 175.510 -0.052 0.000 1.057 43 N CA -0.331 52.729 53.050 0.017 0.000 0.867 43 N CB 1.409 39.960 38.487 0.107 0.000 1.141 43 N HN 0.239 nan 8.380 nan 0.000 0.517 44 V N 2.094 121.986 119.914 -0.037 0.000 2.567 44 V HA 0.409 4.529 4.120 -0.000 0.000 0.289 44 V C 0.357 176.425 176.094 -0.045 0.000 1.049 44 V CA -0.121 62.157 62.300 -0.037 0.000 0.969 44 V CB 1.591 33.410 31.823 -0.007 0.000 0.995 44 V HN 0.498 nan 8.190 nan 0.000 0.471 45 T N 3.143 117.665 114.554 -0.053 0.000 2.840 45 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 45 T C -0.449 174.171 174.700 -0.132 0.000 0.991 45 T CA -0.340 61.703 62.100 -0.095 0.000 0.964 45 T CB 1.412 70.215 68.868 -0.108 0.000 0.954 45 T HN 0.710 nan 8.240 nan 0.000 0.438 46 S N 3.701 119.285 115.700 -0.194 0.000 2.478 46 S HA 0.588 5.058 4.470 -0.000 0.000 0.312 46 S C -1.121 173.128 174.600 -0.585 0.000 1.094 46 S CA -0.621 57.370 58.200 -0.348 0.000 1.081 46 S CB 0.752 63.890 63.200 -0.103 0.000 1.007 46 S HN 0.664 nan 8.310 nan 0.000 0.475 47 Q N 3.486 122.751 119.800 -0.892 0.000 2.331 47 Q HA 0.538 4.878 4.340 -0.000 0.000 0.272 47 Q C -1.238 174.205 176.000 -0.928 0.000 1.062 47 Q CA -0.747 54.577 55.803 -0.797 0.000 0.806 47 Q CB 2.256 30.663 28.738 -0.552 0.000 1.312 47 Q HN 0.635 nan 8.270 nan 0.000 0.431 48 L N 1.314 122.078 121.223 -0.765 0.000 2.334 48 L HA 0.693 5.033 4.340 -0.000 0.000 0.270 48 L C -0.181 176.679 176.870 -0.018 0.000 1.018 48 L CA -0.899 53.702 54.840 -0.399 0.000 0.811 48 L CB 1.403 43.305 42.059 -0.261 0.000 1.271 48 L HN 0.416 nan 8.230 nan 0.000 0.443 49 R N -0.010 120.608 120.500 0.198 0.000 2.725 49 R HA 0.822 5.162 4.340 -0.000 0.000 0.277 49 R C -0.362 176.092 176.300 0.257 0.000 0.987 49 R CA -0.415 55.870 56.100 0.309 0.000 0.901 49 R CB 2.322 32.678 30.300 0.094 0.000 1.207 49 R HN 0.887 nan 8.270 nan 0.000 0.463 50 G N 0.899 109.749 108.800 0.084 0.000 2.439 50 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.186 50 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.186 50 G C -1.754 172.893 174.900 -0.422 0.000 1.260 50 G CA -0.675 44.302 45.100 -0.205 0.000 1.020 50 G HN 0.527 nan 8.290 nan 0.000 0.470 51 D N 0.476 120.567 120.400 -0.514 0.000 2.441 51 D HA 0.605 5.245 4.640 -0.000 0.000 0.221 51 D C -0.113 175.940 176.300 -0.411 0.000 1.156 51 D CA -0.431 53.386 54.000 -0.305 0.000 0.896 51 D CB -0.288 40.487 40.800 -0.041 0.000 1.028 51 D HN 0.239 nan 8.370 nan 0.000 0.509 52 F N 1.966 122.033 119.950 0.196 0.000 2.764 52 F HA 0.192 4.719 4.527 -0.000 0.000 0.310 52 F C 1.764 177.668 175.800 0.174 0.000 1.124 52 F CA -0.630 57.477 58.000 0.178 0.000 1.252 52 F CB 0.550 39.684 39.000 0.223 0.000 1.010 52 F HN 0.260 nan 8.300 nan 0.000 0.518 53 E N 2.090 122.394 120.200 0.175 0.000 2.035 53 E HA -0.264 4.086 4.350 -0.000 0.000 0.204 53 E C 2.330 178.983 176.600 0.088 0.000 1.025 53 E CA 2.173 58.632 56.400 0.098 0.000 0.835 53 E CB -0.228 29.491 29.700 0.031 0.000 0.764 53 E HN 0.311 nan 8.360 nan 0.000 0.457 54 A N 0.549 123.371 122.820 0.003 0.000 1.940 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 54 A C 2.426 179.977 177.584 -0.056 0.000 1.176 54 A CA 2.309 54.310 52.037 -0.060 0.000 0.631 54 A CB -1.048 17.853 19.000 -0.166 0.000 0.814 54 A HN 0.426 nan 8.150 nan 0.000 0.446 55 A N -0.810 121.988 122.820 -0.037 0.000 1.902 55 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 55 A C 1.963 179.450 177.584 -0.161 0.000 1.181 55 A CA 1.973 53.932 52.037 -0.128 0.000 0.623 55 A CB -0.762 18.133 19.000 -0.175 0.000 0.818 55 A HN 0.675 nan 8.150 nan 0.000 0.443 56 H N -0.692 118.346 119.070 -0.054 0.000 2.372 56 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 56 H C 2.605 177.906 175.328 -0.044 0.000 1.065 56 H CA 2.023 58.042 56.048 -0.048 0.000 1.364 56 H CB -0.195 29.556 29.762 -0.019 0.000 1.406 56 H HN 0.650 nan 8.280 nan 0.000 0.521 57 T N -2.724 111.882 114.554 0.087 0.000 2.978 57 T HA 0.190 4.540 4.350 -0.000 0.000 0.262 57 T C 1.869 176.564 174.700 -0.009 0.000 1.063 57 T CA 0.730 62.847 62.100 0.029 0.000 1.140 57 T CB 0.024 68.903 68.868 0.019 0.000 0.886 57 T HN 0.287 nan 8.240 nan 0.000 0.470 58 A N -0.046 122.755 122.820 -0.031 0.000 2.456 58 A HA 0.702 5.022 4.320 -0.000 0.000 0.237 58 A C 1.782 179.325 177.584 -0.068 0.000 1.217 58 A CA 0.483 52.491 52.037 -0.049 0.000 0.962 58 A CB -0.237 18.729 19.000 -0.056 0.000 1.079 58 A HN 1.341 nan 8.150 nan 0.000 0.536 59 G N 0.373 109.122 108.800 -0.085 0.000 2.143 59 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 59 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 59 G C -0.154 174.675 174.900 -0.119 0.000 0.991 59 G CA 0.355 45.390 45.100 -0.107 0.000 0.689 59 G HN 0.622 nan 8.290 nan 0.000 0.522 60 D N 0.486 120.809 120.400 -0.129 0.000 2.352 60 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 60 D C 1.189 177.377 176.300 -0.187 0.000 1.224 60 D CA -0.609 53.300 54.000 -0.152 0.000 0.879 60 D CB 0.001 40.698 40.800 -0.172 0.000 1.057 60 D HN 0.158 nan 8.370 nan 0.000 0.491 61 N N 3.116 121.717 118.700 -0.165 0.000 2.370 61 N HA 0.014 4.754 4.740 -0.000 0.000 0.198 61 N C 1.372 176.786 175.510 -0.160 0.000 1.156 61 N CA 0.113 53.062 53.050 -0.168 0.000 0.839 61 N CB 0.526 38.929 38.487 -0.141 0.000 0.989 61 N HN 0.491 nan 8.380 nan 0.000 0.468 62 A N 0.674 123.368 122.820 -0.209 0.000 1.948 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 62 A C 1.445 178.878 177.584 -0.252 0.000 1.177 62 A CA 1.460 53.370 52.037 -0.211 0.000 0.636 62 A CB -0.491 18.348 19.000 -0.268 0.000 0.815 62 A HN 0.279 nan 8.150 nan 0.000 0.449 63 H N -1.426 117.342 119.070 -0.503 0.000 2.539 63 H HA 0.238 4.794 4.556 -0.000 0.000 0.269 63 H C 0.049 175.361 175.328 -0.027 0.000 0.980 63 H CA -0.141 55.410 56.048 -0.828 0.000 1.152 63 H CB -0.256 28.976 29.762 -0.884 0.000 1.407 63 H HN 0.178 nan 8.280 nan 0.000 0.564 64 V N 2.555 122.499 119.914 0.049 0.000 2.313 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 64 V C 0.389 176.531 176.094 0.080 0.000 1.112 64 V CA -0.445 61.847 62.300 -0.014 0.000 0.984 64 V CB 0.291 31.955 31.823 -0.266 0.000 1.157 64 V HN -0.045 nan 8.190 nan 0.000 0.493 65 V N 5.417 125.445 119.914 0.189 0.000 2.425 65 V HA 0.212 4.332 4.120 -0.000 0.000 0.276 65 V C 1.239 177.402 176.094 0.115 0.000 1.017 65 V CA -0.030 62.300 62.300 0.049 0.000 1.062 65 V CB 0.320 32.032 31.823 -0.185 0.000 0.997 65 V HN 0.944 nan 8.190 nan 0.000 0.476 66 A N 4.711 127.580 122.820 0.080 0.000 2.609 66 A HA 0.121 4.441 4.320 -0.000 0.000 0.232 66 A C 1.786 179.407 177.584 0.062 0.000 1.041 66 A CA 0.672 52.752 52.037 0.071 0.000 0.753 66 A CB 0.021 19.051 19.000 0.049 0.000 0.966 66 A HN 1.162 nan 8.150 nan 0.000 0.510 67 T N -0.399 114.190 114.554 0.058 0.000 2.833 67 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 67 T C 1.281 175.978 174.700 -0.005 0.000 1.054 67 T CA 1.965 64.055 62.100 -0.016 0.000 1.135 67 T CB -0.451 68.411 68.868 -0.010 0.000 0.869 67 T HN 0.739 nan 8.240 nan 0.000 0.466 68 D N 1.073 121.488 120.400 0.025 0.000 2.149 68 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 68 D C 2.170 178.508 176.300 0.064 0.000 0.990 68 D CA 1.621 55.647 54.000 0.043 0.000 0.839 68 D CB -0.475 40.350 40.800 0.042 0.000 0.948 68 D HN 0.423 nan 8.370 nan 0.000 0.460 69 T N -0.257 114.341 114.554 0.074 0.000 2.777 69 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 69 T C 1.875 176.660 174.700 0.143 0.000 1.040 69 T CA 1.108 63.277 62.100 0.116 0.000 1.141 69 T CB -0.232 68.724 68.868 0.148 0.000 0.868 69 T HN 0.293 nan 8.240 nan 0.000 0.444 70 Q N 0.577 120.435 119.800 0.096 0.000 2.124 70 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 70 Q C 2.389 178.426 176.000 0.061 0.000 0.977 70 Q CA 1.118 56.981 55.803 0.101 0.000 0.850 70 Q CB -0.137 28.477 28.738 -0.207 0.000 0.901 70 Q HN 0.424 nan 8.270 nan 0.000 0.429 71 K N 0.715 121.133 120.400 0.030 0.000 2.025 71 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 71 K C 1.597 178.252 176.600 0.091 0.000 1.049 71 K CA 1.236 57.543 56.287 0.033 0.000 0.933 71 K CB 0.082 32.634 32.500 0.086 0.000 0.714 71 K HN 0.144 nan 8.250 nan 0.000 0.438 72 N N 0.425 119.202 118.700 0.128 0.000 2.149 72 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 72 N C 1.645 177.185 175.510 0.050 0.000 1.019 72 N CA 1.677 54.818 53.050 0.151 0.000 0.857 72 N CB -0.666 37.884 38.487 0.105 0.000 0.997 72 N HN 0.241 nan 8.380 nan 0.000 0.426 73 T N 0.893 115.409 114.554 -0.064 0.000 2.788 73 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 73 T C 2.165 176.568 174.700 -0.495 0.000 1.044 73 T CA 0.616 62.486 62.100 -0.383 0.000 1.139 73 T CB -0.204 68.413 68.868 -0.419 0.000 0.867 73 T HN -0.016 nan 8.240 nan 0.000 0.454 74 V N 0.318 120.072 119.914 -0.266 0.000 2.295 74 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 74 V C 2.122 178.192 176.094 -0.040 0.000 1.049 74 V CA 1.595 63.766 62.300 -0.215 0.000 1.024 74 V CB -0.718 30.937 31.823 -0.281 0.000 0.648 74 V HN 0.465 nan 8.190 nan 0.000 0.447 75 Y N 0.592 120.943 120.300 0.086 0.000 2.200 75 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 75 Y C 2.530 178.504 175.900 0.123 0.000 1.137 75 Y CA 1.061 59.226 58.100 0.109 0.000 1.163 75 Y CB -1.165 37.332 38.460 0.062 0.000 0.988 75 Y HN 0.173 nan 8.280 nan 0.000 0.518 76 A N -0.005 122.940 122.820 0.209 0.000 1.883 76 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 76 A C 2.212 179.993 177.584 0.328 0.000 1.186 76 A CA 1.685 53.834 52.037 0.187 0.000 0.624 76 A CB -1.393 17.655 19.000 0.080 0.000 0.822 76 A HN 0.525 nan 8.150 nan 0.000 0.444 77 F N -0.213 119.776 119.950 0.065 0.000 2.234 77 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 77 F C 2.871 178.856 175.800 0.308 0.000 1.087 77 F CA 0.250 58.309 58.000 0.099 0.000 1.340 77 F CB -0.140 38.829 39.000 -0.052 0.000 1.031 77 F HN 0.334 nan 8.300 nan 0.000 0.500 78 A N 0.597 123.759 122.820 0.569 0.000 1.986 78 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 78 A C 1.976 179.730 177.584 0.283 0.000 1.171 78 A CA 1.865 54.151 52.037 0.415 0.000 0.640 78 A CB -0.745 18.424 19.000 0.283 0.000 0.811 78 A HN 0.275 nan 8.150 nan 0.000 0.451 79 R N 0.677 121.317 120.500 0.233 0.000 2.127 79 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 79 R C 0.820 177.175 176.300 0.092 0.000 1.134 79 R CA 2.037 58.217 56.100 0.134 0.000 0.975 79 R CB -0.544 29.827 30.300 0.119 0.000 0.865 79 R HN 0.535 nan 8.270 nan 0.000 0.447 80 D N -0.485 119.989 120.400 0.124 0.000 2.347 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 80 D C 0.790 177.122 176.300 0.052 0.000 0.985 80 D CA 1.137 55.176 54.000 0.066 0.000 0.879 80 D CB 0.108 40.934 40.800 0.043 0.000 0.919 80 D HN 0.419 nan 8.370 nan 0.000 0.526 81 G N 1.105 109.959 108.800 0.089 0.000 2.828 81 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.463 81 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.463 81 G C -0.624 174.337 174.900 0.101 0.000 1.394 81 G CA -0.414 44.626 45.100 -0.101 0.000 0.862 81 G HN 0.251 nan 8.290 nan 0.000 0.540 82 F N -3.880 116.040 119.950 -0.050 0.000 2.688 82 F HA 0.796 5.323 4.527 -0.000 0.000 0.308 82 F C 0.699 176.487 175.800 -0.022 0.000 1.117 82 F CA -0.292 57.704 58.000 -0.007 0.000 0.976 82 F CB 0.653 39.674 39.000 0.035 0.000 1.291 82 F HN 1.326 nan 8.300 nan 0.000 0.439 83 A N 0.640 123.532 122.820 0.119 0.000 1.897 83 A HA 0.358 4.678 4.320 -0.000 0.000 0.215 83 A C 0.954 178.614 177.584 0.127 0.000 1.181 83 A CA 1.813 53.887 52.037 0.063 0.000 0.620 83 A CB -0.656 18.395 19.000 0.084 0.000 0.821 83 A HN 1.197 nan 8.150 nan 0.000 0.443 84 T N -6.377 108.322 114.554 0.241 0.000 2.841 84 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 84 T C 0.637 175.469 174.700 0.219 0.000 1.166 84 T CA 0.282 62.513 62.100 0.218 0.000 1.007 84 T CB 1.144 70.133 68.868 0.202 0.000 1.253 84 T HN -0.060 nan 8.240 nan 0.000 0.511 85 T N 0.910 115.509 114.554 0.075 0.000 2.746 85 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 85 T C 1.608 176.235 174.700 -0.121 0.000 1.039 85 T CA 1.964 64.035 62.100 -0.049 0.000 1.142 85 T CB -0.392 68.400 68.868 -0.125 0.000 0.866 85 T HN 0.763 nan 8.240 nan 0.000 0.444 86 E N 0.922 120.959 120.200 -0.272 0.000 2.072 86 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 86 E C 2.180 178.601 176.600 -0.298 0.000 0.985 86 E CA 0.882 56.982 56.400 -0.501 0.000 0.801 86 E CB -0.140 28.709 29.700 -1.419 0.000 0.750 86 E HN 0.578 nan 8.360 nan 0.000 0.452 87 E N -0.334 119.796 120.200 -0.117 0.000 2.110 87 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 87 E C 1.727 178.336 176.600 0.015 0.000 0.988 87 E CA 0.840 57.252 56.400 0.021 0.000 0.804 87 E CB -0.139 29.646 29.700 0.143 0.000 0.745 87 E HN 0.247 nan 8.360 nan 0.000 0.458 88 F N 1.274 121.114 119.950 -0.184 0.000 2.134 88 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 88 F C 1.918 177.567 175.800 -0.250 0.000 1.097 88 F CA 1.246 59.057 58.000 -0.314 0.000 1.264 88 F CB -0.193 38.355 39.000 -0.752 0.000 1.001 88 F HN 0.012 nan 8.300 nan 0.000 0.479 89 L N -0.685 120.408 121.223 -0.216 0.000 2.093 89 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 89 L C 2.465 179.138 176.870 -0.327 0.000 1.085 89 L CA 0.973 55.652 54.840 -0.267 0.000 0.755 89 L CB -0.804 41.176 42.059 -0.131 0.000 0.904 89 L HN 0.183 nan 8.230 nan 0.000 0.435 90 L N -0.407 120.672 121.223 -0.241 0.000 2.046 90 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 90 L C 2.879 179.587 176.870 -0.271 0.000 1.077 90 L CA 1.239 55.949 54.840 -0.218 0.000 0.747 90 L CB -0.495 41.493 42.059 -0.118 0.000 0.896 90 L HN 0.253 nan 8.230 nan 0.000 0.432 91 R N 0.454 120.796 120.500 -0.263 0.000 2.081 91 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 91 R C 2.323 178.475 176.300 -0.248 0.000 1.131 91 R CA 1.373 57.310 56.100 -0.272 0.000 0.960 91 R CB -0.210 29.906 30.300 -0.308 0.000 0.856 91 R HN 0.289 nan 8.270 nan 0.000 0.436 92 L N -0.390 120.613 121.223 -0.367 0.000 1.976 92 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 92 L C 2.652 179.118 176.870 -0.674 0.000 1.071 92 L CA 1.621 56.210 54.840 -0.418 0.000 0.746 92 L CB -0.961 40.763 42.059 -0.558 0.000 0.890 92 L HN 0.445 nan 8.230 nan 0.000 0.432 93 G N -0.160 107.874 108.800 -1.277 0.000 2.469 93 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 93 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 93 G C 1.661 176.176 174.900 -0.642 0.000 1.150 93 G CA 1.204 45.276 45.100 -1.714 0.000 0.763 93 G HN 0.319 nan 8.290 nan 0.000 0.561 94 K N -0.132 120.032 120.400 -0.393 0.000 2.026 94 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 94 K C 2.247 178.745 176.600 -0.169 0.000 1.048 94 K CA 1.749 57.908 56.287 -0.214 0.000 0.929 94 K CB -0.354 32.041 32.500 -0.176 0.000 0.713 94 K HN 0.499 nan 8.250 nan 0.000 0.439 95 H N -0.652 118.258 119.070 -0.267 0.000 2.319 95 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 95 H C 1.556 176.713 175.328 -0.285 0.000 1.092 95 H CA 2.397 58.276 56.048 -0.281 0.000 1.302 95 H CB -0.206 29.399 29.762 -0.260 0.000 1.373 95 H HN 0.198 nan 8.280 nan 0.000 0.497 96 F N 0.270 120.146 119.950 -0.122 0.000 2.234 96 F HA -0.069 4.458 4.527 -0.000 0.000 0.296 96 F C 2.895 178.731 175.800 0.060 0.000 1.089 96 F CA 1.542 59.568 58.000 0.043 0.000 1.343 96 F CB -0.883 38.314 39.000 0.329 0.000 1.040 96 F HN 0.402 nan 8.300 nan 0.000 0.498 97 T N -2.199 112.452 114.554 0.162 0.000 2.812 97 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 97 T C 1.620 176.281 174.700 -0.065 0.000 1.042 97 T CA 1.391 63.543 62.100 0.086 0.000 1.140 97 T CB -0.494 68.424 68.868 0.084 0.000 0.870 97 T HN 0.331 nan 8.240 nan 0.000 0.445 98 E N 1.072 121.188 120.200 -0.140 0.000 2.230 98 E HA 0.127 4.477 4.350 -0.000 0.000 0.192 98 E C 2.429 178.833 176.600 -0.328 0.000 0.987 98 E CA 0.502 56.785 56.400 -0.196 0.000 0.841 98 E CB -0.319 29.278 29.700 -0.172 0.000 0.783 98 E HN 0.674 nan 8.360 nan 0.000 0.481 99 G N 0.562 109.067 108.800 -0.492 0.000 2.572 99 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 99 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 99 G C 0.126 174.243 174.900 -1.304 0.000 1.133 99 G CA 0.175 44.735 45.100 -0.900 0.000 0.791 99 G HN 0.018 nan 8.290 nan 0.000 0.538 100 F N 0.057 119.747 119.950 -0.434 0.000 2.579 100 F HA 0.368 4.895 4.527 -0.000 0.000 0.325 100 F C 0.307 175.619 175.800 -0.813 0.000 1.162 100 F CA -1.463 56.047 58.000 -0.817 0.000 0.946 100 F CB 1.778 40.195 39.000 -0.972 0.000 1.211 100 F HN -0.171 nan 8.300 nan 0.000 0.447 101 D N 1.977 122.026 120.400 -0.584 0.000 2.133 101 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 101 D C 1.893 178.059 176.300 -0.224 0.000 0.997 101 D CA 2.042 55.872 54.000 -0.284 0.000 0.840 101 D CB -0.080 40.672 40.800 -0.080 0.000 0.947 101 D HN 0.777 nan 8.370 nan 0.000 0.452 102 W N 0.819 122.043 121.300 -0.128 0.000 2.699 102 W HA 0.154 4.814 4.660 -0.000 0.000 0.249 102 W C 0.322 176.712 176.519 -0.215 0.000 1.280 102 W CA -0.216 56.966 57.345 -0.271 0.000 1.345 102 W CB -0.613 28.449 29.460 -0.662 0.000 1.128 102 W HN -0.338 nan 8.180 nan 0.000 0.642 103 V N 3.471 123.168 119.914 -0.362 0.000 2.353 103 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 103 V C 1.268 177.354 176.094 -0.013 0.000 1.049 103 V CA 0.657 62.914 62.300 -0.071 0.000 0.896 103 V CB 0.478 32.335 31.823 0.056 0.000 1.025 103 V HN 0.334 nan 8.190 nan 0.000 0.475 104 T N 0.834 115.399 114.554 0.017 0.000 3.060 104 T HA 0.475 4.825 4.350 -0.000 0.000 0.249 104 T C 0.749 175.501 174.700 0.086 0.000 1.079 104 T CA 0.473 62.592 62.100 0.031 0.000 1.013 104 T CB 0.609 69.483 68.868 0.009 0.000 0.975 104 T HN 0.863 nan 8.240 nan 0.000 0.518 105 G N -1.127 107.756 108.800 0.138 0.000 2.494 105 G HA2 0.635 4.595 3.960 -0.000 0.000 0.308 105 G HA3 0.635 4.595 3.960 -0.000 0.000 0.308 105 G C -0.685 174.316 174.900 0.169 0.000 1.263 105 G CA -0.223 44.987 45.100 0.183 0.000 0.840 105 G HN 0.885 nan 8.290 nan 0.000 0.479 106 G N -1.359 107.440 108.800 -0.002 0.000 2.320 106 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 106 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 106 G C -1.839 172.644 174.900 -0.695 0.000 1.344 106 G CA -0.428 44.304 45.100 -0.614 0.000 0.851 106 G HN 0.719 nan 8.290 nan 0.000 0.567 107 R N -0.134 119.724 120.500 -1.071 0.000 2.514 107 R HA 0.484 4.824 4.340 -0.000 0.000 0.296 107 R C -1.632 174.221 176.300 -0.744 0.000 1.012 107 R CA -0.833 54.924 56.100 -0.571 0.000 0.897 107 R CB 1.171 31.258 30.300 -0.354 0.000 1.184 107 R HN 0.533 nan 8.270 nan 0.000 0.440 108 W N 3.962 125.196 121.300 -0.111 0.000 2.424 108 W HA 0.578 5.238 4.660 -0.000 0.000 0.318 108 W C -0.626 175.813 176.519 -0.135 0.000 1.016 108 W CA -0.728 56.542 57.345 -0.125 0.000 1.268 108 W CB 2.025 31.419 29.460 -0.111 0.000 1.297 108 W HN 0.600 nan 8.180 nan 0.000 0.428 109 A N 2.418 125.239 122.820 0.003 0.000 2.350 109 A HA 1.029 5.349 4.320 -0.000 0.000 0.318 109 A C -1.106 176.440 177.584 -0.063 0.000 1.132 109 A CA -0.605 51.401 52.037 -0.053 0.000 0.811 109 A CB 1.840 20.786 19.000 -0.091 0.000 1.313 109 A HN 0.708 nan 8.150 nan 0.000 0.454 110 A N 0.338 123.094 122.820 -0.107 0.000 2.589 110 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 110 A C -1.249 176.202 177.584 -0.222 0.000 1.062 110 A CA -0.467 51.484 52.037 -0.144 0.000 0.686 110 A CB 1.109 20.031 19.000 -0.129 0.000 1.282 110 A HN 0.778 nan 8.150 nan 0.000 0.404 111 Q N 0.864 120.474 119.800 -0.316 0.000 2.316 111 Q HA 0.500 4.840 4.340 -0.000 0.000 0.264 111 Q C -0.752 174.767 176.000 -0.802 0.000 0.987 111 Q CA -0.406 55.093 55.803 -0.505 0.000 0.852 111 Q CB 2.364 30.796 28.738 -0.509 0.000 1.287 111 Q HN 0.715 nan 8.270 nan 0.000 0.448 112 Q N 2.946 122.275 119.800 -0.786 0.000 2.293 112 Q HA 0.428 4.768 4.340 -0.000 0.000 0.261 112 Q C -1.514 173.874 176.000 -1.021 0.000 0.960 112 Q CA -0.439 54.877 55.803 -0.812 0.000 0.882 112 Q CB 0.895 29.253 28.738 -0.635 0.000 1.275 112 Q HN 0.525 nan 8.270 nan 0.000 0.445 113 F N 3.221 122.926 119.950 -0.409 0.000 2.436 113 F HA 0.443 4.970 4.527 -0.000 0.000 0.340 113 F C -0.393 175.167 175.800 -0.399 0.000 1.113 113 F CA -0.899 56.869 58.000 -0.386 0.000 1.022 113 F CB 0.978 39.879 39.000 -0.165 0.000 1.128 113 F HN 0.454 nan 8.300 nan 0.000 0.466 114 F N 1.054 121.083 119.950 0.130 0.000 2.375 114 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 114 F C -0.613 175.165 175.800 -0.036 0.000 1.104 114 F CA -0.677 57.385 58.000 0.102 0.000 1.149 114 F CB 0.917 39.968 39.000 0.084 0.000 1.190 114 F HN 0.362 nan 8.300 nan 0.000 0.533 115 W N 1.240 122.694 121.300 0.258 0.000 2.936 115 W HA 0.416 5.076 4.660 -0.000 0.000 0.338 115 W C -1.212 175.443 176.519 0.227 0.000 1.121 115 W CA -0.613 56.838 57.345 0.176 0.000 1.209 115 W CB 1.493 30.966 29.460 0.022 0.000 1.420 115 W HN 0.270 nan 8.180 nan 0.000 0.516 116 D N 1.658 122.346 120.400 0.479 0.000 2.350 116 D HA 0.353 4.993 4.640 -0.000 0.000 0.245 116 D C -0.152 176.406 176.300 0.430 0.000 1.036 116 D CA -0.887 53.337 54.000 0.373 0.000 0.848 116 D CB 1.666 42.596 40.800 0.216 0.000 1.307 116 D HN 0.134 nan 8.370 nan 0.000 0.469 117 R N 0.997 121.692 120.500 0.325 0.000 2.590 117 R HA 0.275 4.615 4.340 -0.000 0.000 0.274 117 R C 0.270 176.607 176.300 0.062 0.000 1.061 117 R CA -0.184 55.986 56.100 0.116 0.000 1.081 117 R CB 0.785 31.104 30.300 0.031 0.000 0.984 117 R HN 0.353 nan 8.270 nan 0.000 0.448 118 I N 3.952 124.509 120.570 -0.023 0.000 2.347 118 I HA -0.041 4.129 4.170 -0.000 0.000 0.294 118 I C -0.098 176.020 176.117 0.003 0.000 1.090 118 I CA 0.102 61.402 61.300 -0.001 0.000 1.314 118 I CB 0.085 38.057 38.000 -0.047 0.000 1.423 118 I HN 0.720 nan 8.210 nan 0.000 0.503 119 N N 4.595 123.305 118.700 0.017 0.000 2.725 119 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 119 N C 0.301 175.810 175.510 -0.002 0.000 1.031 119 N CA 1.105 54.162 53.050 0.011 0.000 0.720 119 N CB -0.976 37.516 38.487 0.008 0.000 0.930 119 N HN 0.815 nan 8.380 nan 0.000 0.543 120 D N -2.322 118.077 120.400 -0.002 0.000 3.059 120 D HA -0.292 4.348 4.640 -0.000 0.000 0.220 120 D C -0.165 176.093 176.300 -0.070 0.000 1.169 120 D CA 1.226 55.213 54.000 -0.022 0.000 0.902 120 D CB -0.836 39.950 40.800 -0.022 0.000 1.116 120 D HN 0.701 nan 8.370 nan 0.000 0.417 121 H N 0.448 119.403 119.070 -0.192 0.000 2.871 121 H HA 0.022 4.578 4.556 -0.000 0.000 0.355 121 H C 0.875 175.990 175.328 -0.356 0.000 1.092 121 H CA 1.085 56.961 56.048 -0.287 0.000 1.420 121 H CB 0.886 30.436 29.762 -0.353 0.000 1.400 121 H HN 0.112 nan 8.280 nan 0.000 0.604 122 D N 1.189 121.359 120.400 -0.383 0.000 2.224 122 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 122 D C 1.050 177.288 176.300 -0.103 0.000 0.965 122 D CA 1.293 55.178 54.000 -0.192 0.000 0.852 122 D CB 0.081 40.765 40.800 -0.193 0.000 0.947 122 D HN 0.750 nan 8.370 nan 0.000 0.494 123 H N -2.335 116.733 119.070 -0.002 0.000 2.885 123 H HA 0.679 5.235 4.556 -0.000 0.000 0.237 123 H C -0.913 174.183 175.328 -0.387 0.000 1.229 123 H CA -0.524 55.389 56.048 -0.225 0.000 0.947 123 H CB -0.062 29.485 29.762 -0.359 0.000 2.223 123 H HN -0.068 nan 8.280 nan 0.000 0.628 124 A N 1.297 123.601 122.820 -0.859 0.000 2.381 124 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 124 A C -1.753 175.379 177.584 -0.752 0.000 1.049 124 A CA -0.498 51.136 52.037 -0.672 0.000 0.715 124 A CB 1.342 19.812 19.000 -0.884 0.000 1.222 124 A HN 0.208 nan 8.150 nan 0.000 0.428 125 F N 0.488 120.462 119.950 0.039 0.000 2.650 125 F HA 0.806 5.333 4.527 -0.000 0.000 0.320 125 F C 0.572 176.588 175.800 0.360 0.000 1.091 125 F CA -0.690 57.433 58.000 0.205 0.000 0.962 125 F CB 2.098 41.259 39.000 0.269 0.000 1.363 125 F HN 0.601 nan 8.300 nan 0.000 0.482 126 S N 0.342 116.409 115.700 0.612 0.000 2.536 126 S HA 0.731 5.201 4.470 -0.000 0.000 0.287 126 S C -1.019 173.701 174.600 0.201 0.000 1.101 126 S CA -0.909 57.520 58.200 0.381 0.000 0.950 126 S CB 2.090 65.398 63.200 0.179 0.000 1.056 126 S HN 0.721 nan 8.310 nan 0.000 0.481 127 R N 2.043 122.358 120.500 -0.309 0.000 2.442 127 R HA 0.323 4.663 4.340 -0.000 0.000 0.291 127 R C -0.440 175.668 176.300 -0.319 0.000 1.069 127 R CA 0.070 55.689 56.100 -0.801 0.000 1.022 127 R CB 0.054 29.690 30.300 -1.107 0.000 0.976 127 R HN 0.753 nan 8.270 nan 0.000 0.443 128 N N 3.375 121.948 118.700 -0.212 0.000 2.462 128 N HA 0.114 4.854 4.740 -0.000 0.000 0.242 128 N C -0.752 174.742 175.510 -0.027 0.000 1.010 128 N CA -0.154 52.873 53.050 -0.038 0.000 0.939 128 N CB 0.862 39.396 38.487 0.078 0.000 1.127 128 N HN 0.625 nan 8.380 nan 0.000 0.509 129 K N 1.318 121.689 120.400 -0.049 0.000 2.387 129 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 129 K C 0.794 177.408 176.600 0.023 0.000 1.022 129 K CA -0.031 56.236 56.287 -0.033 0.000 1.128 129 K CB 0.432 32.881 32.500 -0.085 0.000 0.853 129 K HN 0.359 nan 8.250 nan 0.000 0.523 130 S N 1.582 117.308 115.700 0.043 0.000 2.507 130 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 130 S C 0.351 174.997 174.600 0.076 0.000 0.988 130 S CA 0.720 58.944 58.200 0.042 0.000 0.944 130 S CB -0.284 62.931 63.200 0.026 0.000 0.762 130 S HN 0.526 nan 8.310 nan 0.000 0.526 131 E N -1.149 119.142 120.200 0.152 0.000 2.409 131 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 131 E C -1.971 174.814 176.600 0.308 0.000 1.079 131 E CA -0.944 55.581 56.400 0.208 0.000 0.840 131 E CB 1.271 31.110 29.700 0.232 0.000 1.309 131 E HN -0.106 nan 8.360 nan 0.000 0.447 132 V N 1.149 121.225 119.914 0.269 0.000 2.577 132 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 132 V C -0.300 175.893 176.094 0.164 0.000 1.042 132 V CA -0.807 61.608 62.300 0.191 0.000 0.872 132 V CB 1.702 33.619 31.823 0.158 0.000 0.998 132 V HN 0.706 nan 8.190 nan 0.000 0.423 133 R N 2.642 123.154 120.500 0.020 0.000 2.404 133 R HA 0.743 5.082 4.340 -0.000 0.000 0.291 133 R C -0.213 175.985 176.300 -0.170 0.000 1.025 133 R CA 0.006 56.099 56.100 -0.011 0.000 0.991 133 R CB 1.498 31.605 30.300 -0.323 0.000 1.053 133 R HN 0.916 nan 8.270 nan 0.000 0.479 134 T N -0.006 114.478 114.554 -0.116 0.000 2.906 134 T HA 0.821 5.170 4.350 -0.000 0.000 0.295 134 T C -1.114 173.470 174.700 -0.194 0.000 1.075 134 T CA -0.831 61.165 62.100 -0.173 0.000 1.005 134 T CB 1.994 70.780 68.868 -0.136 0.000 1.136 134 T HN 0.697 nan 8.240 nan 0.000 0.498 135 A N 1.154 123.859 122.820 -0.191 0.000 2.520 135 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 135 A C -1.357 176.130 177.584 -0.162 0.000 1.051 135 A CA -0.783 51.140 52.037 -0.191 0.000 0.690 135 A CB 1.853 20.738 19.000 -0.192 0.000 1.281 135 A HN 1.116 nan 8.150 nan 0.000 0.402 136 V N 2.073 121.888 119.914 -0.165 0.000 2.686 136 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 136 V C -1.163 174.873 176.094 -0.096 0.000 1.065 136 V CA -0.454 61.770 62.300 -0.126 0.000 0.894 136 V CB 1.627 33.353 31.823 -0.161 0.000 1.004 136 V HN 0.973 nan 8.190 nan 0.000 0.424 137 L N 3.852 125.074 121.223 -0.001 0.000 2.333 137 L HA 0.742 5.082 4.340 -0.000 0.000 0.280 137 L C -0.429 176.534 176.870 0.155 0.000 1.004 137 L CA 0.132 55.011 54.840 0.065 0.000 0.820 137 L CB 1.611 43.728 42.059 0.097 0.000 1.247 137 L HN 0.851 nan 8.230 nan 0.000 0.416 138 E N 5.206 125.468 120.200 0.103 0.000 2.234 138 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 138 E C -1.559 175.143 176.600 0.170 0.000 0.877 138 E CA -0.602 55.869 56.400 0.118 0.000 0.758 138 E CB 1.483 31.196 29.700 0.021 0.000 1.170 138 E HN 0.716 nan 8.360 nan 0.000 0.415 139 I N 2.741 123.460 120.570 0.249 0.000 2.474 139 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 139 I C -0.381 175.823 176.117 0.145 0.000 1.005 139 I CA -0.735 60.690 61.300 0.207 0.000 1.113 139 I CB 2.121 40.284 38.000 0.272 0.000 1.289 139 I HN 0.350 nan 8.210 nan 0.000 0.436 140 S N 4.278 120.036 115.700 0.095 0.000 2.524 140 S HA 0.615 5.085 4.470 -0.000 0.000 0.227 140 S C 0.307 174.935 174.600 0.047 0.000 1.304 140 S CA 0.275 58.512 58.200 0.060 0.000 1.185 140 S CB 0.332 63.551 63.200 0.032 0.000 1.104 140 S HN 1.131 nan 8.310 nan 0.000 0.475 141 G N 3.793 112.622 108.800 0.049 0.000 2.601 141 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.306 141 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.306 141 G C 1.263 176.180 174.900 0.028 0.000 1.172 141 G CA 0.844 45.962 45.100 0.030 0.000 0.966 141 G HN 1.282 nan 8.290 nan 0.000 0.542 142 S N 0.728 116.441 115.700 0.021 0.000 2.458 142 S HA 0.175 4.645 4.470 -0.000 0.000 0.223 142 S C 0.994 175.611 174.600 0.029 0.000 1.019 142 S CA 1.364 59.575 58.200 0.018 0.000 0.937 142 S CB -0.158 63.049 63.200 0.012 0.000 0.788 142 S HN 0.728 nan 8.310 nan 0.000 0.511 143 E N 0.899 121.122 120.200 0.038 0.000 2.318 143 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 143 E C -0.684 175.959 176.600 0.072 0.000 1.069 143 E CA -0.575 55.858 56.400 0.055 0.000 0.893 143 E CB 0.689 30.422 29.700 0.056 0.000 1.076 143 E HN 0.566 nan 8.360 nan 0.000 0.414 144 Q N 1.022 120.874 119.800 0.087 0.000 2.426 144 Q HA 0.680 5.020 4.340 -0.000 0.000 0.278 144 Q C -2.133 173.925 176.000 0.097 0.000 1.007 144 Q CA -1.078 54.782 55.803 0.094 0.000 0.850 144 Q CB 1.735 30.514 28.738 0.068 0.000 1.427 144 Q HN 0.470 nan 8.270 nan 0.000 0.391 145 A N 2.777 125.645 122.820 0.079 0.000 2.498 145 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 145 A C -1.302 176.264 177.584 -0.031 0.000 1.075 145 A CA -0.823 51.217 52.037 0.005 0.000 0.714 145 A CB 1.535 20.461 19.000 -0.123 0.000 1.299 145 A HN 0.709 nan 8.150 nan 0.000 0.407 146 I N 1.349 121.914 120.570 -0.009 0.000 2.465 146 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 146 I C -1.008 175.051 176.117 -0.097 0.000 1.014 146 I CA -0.940 60.361 61.300 0.003 0.000 1.093 146 I CB 2.139 40.245 38.000 0.177 0.000 1.267 146 I HN 0.316 nan 8.210 nan 0.000 0.431 147 V N 5.329 125.096 119.914 -0.244 0.000 2.487 147 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 147 V C 0.057 175.908 176.094 -0.405 0.000 1.028 147 V CA -0.381 61.674 62.300 -0.408 0.000 0.860 147 V CB 1.635 33.114 31.823 -0.573 0.000 0.991 147 V HN 0.846 nan 8.190 nan 0.000 0.427 148 A N 3.578 126.001 122.820 -0.663 0.000 2.322 148 A HA 1.060 5.380 4.320 -0.000 0.000 0.327 148 A C 0.145 176.990 177.584 -1.233 0.000 1.134 148 A CA -0.013 51.616 52.037 -0.680 0.000 0.831 148 A CB 1.947 20.741 19.000 -0.343 0.000 1.288 148 A HN 1.305 nan 8.150 nan 0.000 0.472 149 G N -1.034 107.266 108.800 -0.833 0.000 2.550 149 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 149 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 149 G C -1.699 173.148 174.900 -0.089 0.000 1.402 149 G CA -0.204 44.427 45.100 -0.783 0.000 0.784 149 G HN 1.158 nan 8.290 nan 0.000 0.482 150 I N -0.187 120.449 120.570 0.111 0.000 2.865 150 I HA 0.783 4.953 4.170 -0.000 0.000 0.302 150 I C -1.083 175.125 176.117 0.151 0.000 1.140 150 I CA -0.858 60.606 61.300 0.274 0.000 1.021 150 I CB 2.275 40.477 38.000 0.336 0.000 1.233 150 I HN 0.906 nan 8.210 nan 0.000 0.427 151 E N 4.027 124.309 120.200 0.136 0.000 2.423 151 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 151 E C -0.046 176.598 176.600 0.074 0.000 1.030 151 E CA -0.415 56.031 56.400 0.077 0.000 0.812 151 E CB 1.552 31.282 29.700 0.050 0.000 1.313 151 E HN 0.963 nan 8.360 nan 0.000 0.456 152 G N 0.435 109.253 108.800 0.031 0.000 2.155 152 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 152 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 152 G C -0.243 174.662 174.900 0.009 0.000 0.983 152 G CA 0.481 45.592 45.100 0.018 0.000 0.676 152 G HN 0.460 nan 8.290 nan 0.000 0.528 153 L N 2.639 123.861 121.223 -0.001 0.000 2.302 153 L HA 0.636 4.976 4.340 -0.000 0.000 0.285 153 L C 0.500 177.314 176.870 -0.093 0.000 1.090 153 L CA -0.310 54.514 54.840 -0.027 0.000 0.866 153 L CB 0.529 42.579 42.059 -0.015 0.000 1.244 153 L HN 0.079 nan 8.230 nan 0.000 0.435 154 T N 5.059 119.558 114.554 -0.091 0.000 2.794 154 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 154 T C -0.120 174.480 174.700 -0.167 0.000 0.949 154 T CA -0.211 61.811 62.100 -0.130 0.000 1.101 154 T CB 0.856 69.671 68.868 -0.089 0.000 0.905 154 T HN 0.510 nan 8.240 nan 0.000 0.516 155 V N 2.373 122.123 119.914 -0.273 0.000 3.001 155 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 155 V C -0.850 175.130 176.094 -0.190 0.000 1.099 155 V CA -1.192 60.915 62.300 -0.321 0.000 0.989 155 V CB 2.016 33.373 31.823 -0.777 0.000 1.040 155 V HN 0.837 nan 8.190 nan 0.000 0.434 156 L N 1.842 123.079 121.223 0.023 0.000 2.526 156 L HA 0.638 4.978 4.340 -0.000 0.000 0.263 156 L C -1.034 175.908 176.870 0.121 0.000 0.943 156 L CA -0.521 54.354 54.840 0.059 0.000 0.859 156 L CB 2.164 44.146 42.059 -0.127 0.000 1.313 156 L HN 0.825 nan 8.230 nan 0.000 0.406 157 K N 2.387 122.821 120.400 0.057 0.000 2.274 157 K HA 0.320 4.640 4.320 -0.000 0.000 0.262 157 K C 0.599 177.117 176.600 -0.137 0.000 0.961 157 K CA -0.205 56.041 56.287 -0.068 0.000 0.833 157 K CB 2.001 34.374 32.500 -0.212 0.000 1.102 157 K HN 0.742 nan 8.250 nan 0.000 0.436 158 S N 0.478 116.105 115.700 -0.121 0.000 2.496 158 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 158 S C 0.957 175.503 174.600 -0.090 0.000 0.996 158 S CA 0.440 58.550 58.200 -0.149 0.000 0.927 158 S CB 0.177 63.321 63.200 -0.094 0.000 0.774 158 S HN 0.662 nan 8.310 nan 0.000 0.524 159 T N -1.257 113.259 114.554 -0.064 0.000 2.661 159 T HA 0.519 4.869 4.350 -0.000 0.000 0.305 159 T C 0.024 174.699 174.700 -0.041 0.000 1.441 159 T CA 0.309 62.398 62.100 -0.019 0.000 0.999 159 T CB 0.852 69.736 68.868 0.028 0.000 1.650 159 T HN 1.085 nan 8.240 nan 0.000 0.489 160 G N 0.921 109.727 108.800 0.010 0.000 2.149 160 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.235 160 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.235 160 G C -0.000 174.725 174.900 -0.291 0.000 1.018 160 G CA 0.808 45.904 45.100 -0.006 0.000 0.728 160 G HN 1.222 nan 8.290 nan 0.000 0.508 161 S N -0.381 115.188 115.700 -0.218 0.000 2.546 161 S HA 0.723 5.193 4.470 -0.000 0.000 0.272 161 S C -0.530 174.024 174.600 -0.077 0.000 1.140 161 S CA 0.314 58.381 58.200 -0.222 0.000 0.920 161 S CB 1.460 64.572 63.200 -0.147 0.000 1.083 161 S HN 0.813 nan 8.310 nan 0.000 0.476 162 E N 2.350 122.527 120.200 -0.039 0.000 2.446 162 E HA 0.697 5.047 4.350 -0.000 0.000 0.276 162 E C -1.775 174.947 176.600 0.204 0.000 0.969 162 E CA -1.005 55.472 56.400 0.128 0.000 0.800 162 E CB 1.643 31.473 29.700 0.217 0.000 1.341 162 E HN 0.381 nan 8.360 nan 0.000 0.460 163 F N 1.582 121.572 119.950 0.067 0.000 3.240 163 F HA 0.326 4.853 4.527 -0.000 0.000 0.370 163 F C -1.765 174.171 175.800 0.227 0.000 1.271 163 F CA -0.043 57.989 58.000 0.053 0.000 1.224 163 F CB 1.013 40.072 39.000 0.099 0.000 1.624 163 F HN 0.760 nan 8.300 nan 0.000 0.658 164 H N 1.688 120.604 119.070 -0.256 0.000 2.960 164 H HA 0.735 5.291 4.556 -0.000 0.000 0.323 164 H C 0.544 175.596 175.328 -0.459 0.000 1.326 164 H CA -1.189 54.663 56.048 -0.327 0.000 1.124 164 H CB 1.425 31.084 29.762 -0.172 0.000 1.853 164 H HN 0.798 nan 8.280 nan 0.000 0.536 165 G N -0.658 107.916 108.800 -0.377 0.000 2.159 165 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 165 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 165 G C 0.041 174.741 174.900 -0.333 0.000 0.977 165 G CA 0.302 45.229 45.100 -0.289 0.000 0.652 165 G HN 0.851 nan 8.290 nan 0.000 0.531 166 F N 1.171 120.973 119.950 -0.247 0.000 2.418 166 F HA 0.713 5.240 4.527 -0.000 0.000 0.341 166 F C -0.540 175.225 175.800 -0.058 0.000 1.120 166 F CA -2.544 55.355 58.000 -0.168 0.000 1.232 166 F CB -0.367 38.523 39.000 -0.184 0.000 1.175 166 F HN 0.060 nan 8.300 nan 0.000 0.569 167 P HA 0.279 nan 4.420 nan 0.000 0.273 167 P C -1.266 176.163 177.300 0.216 0.000 1.250 167 P CA -0.518 62.654 63.100 0.120 0.000 0.793 167 P CB 0.861 32.623 31.700 0.103 0.000 1.011 168 R N 0.930 121.505 120.500 0.126 0.000 2.575 168 R HA 0.445 4.785 4.340 -0.000 0.000 0.293 168 R C -0.480 175.873 176.300 0.088 0.000 0.983 168 R CA -0.682 55.504 56.100 0.142 0.000 0.887 168 R CB 1.662 32.022 30.300 0.100 0.000 1.184 168 R HN 0.581 nan 8.270 nan 0.000 0.445 169 D N 0.471 120.925 120.400 0.091 0.000 2.687 169 D HA 0.094 4.734 4.640 -0.000 0.000 0.264 169 D C 0.467 176.752 176.300 -0.025 0.000 1.091 169 D CA -1.005 53.020 54.000 0.041 0.000 1.123 169 D CB 0.667 41.518 40.800 0.084 0.000 1.407 169 D HN 0.410 nan 8.370 nan 0.000 0.591 170 K N -0.943 119.358 120.400 -0.165 0.000 2.442 170 K HA -0.161 4.159 4.320 -0.000 0.000 0.199 170 K C 0.285 176.655 176.600 -0.383 0.000 1.044 170 K CA 1.204 57.297 56.287 -0.323 0.000 0.941 170 K CB -0.496 31.703 32.500 -0.501 0.000 0.759 170 K HN 0.378 nan 8.250 nan 0.000 0.472 171 Y N 1.413 121.733 120.300 0.034 0.000 2.507 171 Y HA 0.213 4.763 4.550 -0.000 0.000 0.254 171 Y C 0.125 176.047 175.900 0.038 0.000 1.171 171 Y CA -0.433 57.685 58.100 0.030 0.000 1.238 171 Y CB 0.588 39.062 38.460 0.023 0.000 1.148 171 Y HN -0.111 nan 8.280 nan 0.000 0.525 172 T N 0.362 115.006 114.554 0.150 0.000 2.806 172 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 172 T C 1.124 175.898 174.700 0.123 0.000 0.966 172 T CA 0.272 62.459 62.100 0.144 0.000 1.060 172 T CB 1.241 70.218 68.868 0.182 0.000 0.927 172 T HN 0.417 nan 8.240 nan 0.000 0.485 173 T N 0.080 114.702 114.554 0.114 0.000 3.009 173 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 173 T C 0.472 175.245 174.700 0.121 0.000 0.942 173 T CA -0.485 61.675 62.100 0.101 0.000 0.883 173 T CB -0.170 68.741 68.868 0.071 0.000 1.192 173 T HN 0.322 nan 8.240 nan 0.000 0.524 174 L N 3.719 125.013 121.223 0.119 0.000 2.540 174 L HA 0.266 4.606 4.340 -0.000 0.000 0.276 174 L C -0.065 176.987 176.870 0.304 0.000 1.212 174 L CA 0.401 55.321 54.840 0.133 0.000 0.893 174 L CB 0.287 42.315 42.059 -0.052 0.000 1.138 174 L HN 0.220 nan 8.230 nan 0.000 0.491 175 Q N 4.411 124.370 119.800 0.265 0.000 2.235 175 Q HA 0.284 4.624 4.340 -0.000 0.000 0.250 175 Q C -0.366 175.852 176.000 0.363 0.000 0.909 175 Q CA -0.451 55.513 55.803 0.268 0.000 0.910 175 Q CB 1.057 29.897 28.738 0.170 0.000 1.223 175 Q HN 0.653 nan 8.270 nan 0.000 0.432 176 E N 0.655 121.029 120.200 0.290 0.000 2.392 176 E HA 0.286 4.636 4.350 -0.000 0.000 0.256 176 E C -0.260 176.481 176.600 0.236 0.000 1.145 176 E CA 0.120 56.683 56.400 0.272 0.000 0.929 176 E CB 0.822 30.553 29.700 0.052 0.000 0.998 176 E HN 0.453 nan 8.360 nan 0.000 0.442 177 T N -1.064 113.651 114.554 0.270 0.000 2.886 177 T HA 0.213 4.563 4.350 -0.000 0.000 0.330 177 T C -0.155 174.700 174.700 0.259 0.000 1.488 177 T CA -0.355 61.879 62.100 0.225 0.000 1.054 177 T CB 1.379 70.385 68.868 0.231 0.000 1.348 177 T HN 0.547 nan 8.240 nan 0.000 0.489 178 T N -0.592 114.074 114.554 0.186 0.000 3.040 178 T HA 0.378 4.728 4.350 -0.000 0.000 0.266 178 T C -0.202 174.598 174.700 0.167 0.000 1.005 178 T CA -0.149 62.068 62.100 0.195 0.000 0.906 178 T CB 0.170 69.109 68.868 0.118 0.000 1.082 178 T HN 0.487 nan 8.240 nan 0.000 0.531 179 D N 1.392 121.881 120.400 0.148 0.000 2.470 179 D HA 0.324 4.964 4.640 -0.000 0.000 0.233 179 D C -0.548 175.835 176.300 0.139 0.000 1.372 179 D CA -0.443 53.634 54.000 0.128 0.000 0.994 179 D CB 1.617 42.490 40.800 0.121 0.000 1.377 179 D HN 0.621 nan 8.370 nan 0.000 0.586 180 R N 2.062 122.625 120.500 0.106 0.000 2.846 180 R HA 0.656 4.996 4.340 -0.000 0.000 0.263 180 R C -0.731 175.574 176.300 0.008 0.000 1.080 180 R CA -0.945 55.225 56.100 0.116 0.000 0.961 180 R CB 0.973 31.346 30.300 0.121 0.000 1.231 180 R HN 0.144 nan 8.270 nan 0.000 0.465 181 I N 1.403 121.937 120.570 -0.061 0.000 2.396 181 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 181 I C -0.785 175.233 176.117 -0.165 0.000 0.999 181 I CA -1.019 60.137 61.300 -0.239 0.000 1.310 181 I CB 1.674 39.345 38.000 -0.548 0.000 1.404 181 I HN 0.405 nan 8.210 nan 0.000 0.496 182 L N 7.778 128.910 121.223 -0.150 0.000 2.353 182 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 182 L C -0.478 176.405 176.870 0.021 0.000 1.003 182 L CA -0.080 54.726 54.840 -0.057 0.000 0.862 182 L CB 0.901 42.923 42.059 -0.061 0.000 1.221 182 L HN 0.599 nan 8.230 nan 0.000 0.430 183 A N 3.020 125.808 122.820 -0.053 0.000 2.355 183 A HA 0.900 5.220 4.320 -0.000 0.000 0.317 183 A C -0.384 177.165 177.584 -0.059 0.000 1.094 183 A CA -0.297 51.702 52.037 -0.064 0.000 0.764 183 A CB 1.676 20.561 19.000 -0.190 0.000 1.230 183 A HN 0.616 nan 8.150 nan 0.000 0.448 184 T N 0.137 114.615 114.554 -0.128 0.000 2.769 184 T HA 0.490 4.840 4.350 -0.000 0.000 0.306 184 T C -2.110 172.467 174.700 -0.205 0.000 1.400 184 T CA -0.591 61.415 62.100 -0.158 0.000 1.007 184 T CB 1.459 70.252 68.868 -0.124 0.000 1.392 184 T HN 0.552 nan 8.240 nan 0.000 0.500 185 D N 2.039 122.337 120.400 -0.171 0.000 2.349 185 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 185 D C -0.205 176.018 176.300 -0.128 0.000 1.071 185 D CA -0.144 53.767 54.000 -0.149 0.000 0.832 185 D CB 1.797 42.521 40.800 -0.127 0.000 1.086 185 D HN 0.328 nan 8.370 nan 0.000 0.504 186 V N 2.337 122.169 119.914 -0.135 0.000 2.415 186 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 186 V C 0.475 176.559 176.094 -0.017 0.000 1.042 186 V CA 0.164 62.410 62.300 -0.090 0.000 1.000 186 V CB 0.414 32.172 31.823 -0.108 0.000 1.015 186 V HN 0.415 nan 8.190 nan 0.000 0.478 187 S N 4.357 120.059 115.700 0.003 0.000 2.669 187 S HA 0.784 5.254 4.470 -0.000 0.000 0.315 187 S C -0.019 174.622 174.600 0.068 0.000 1.106 187 S CA -0.401 57.819 58.200 0.035 0.000 1.107 187 S CB 1.465 64.675 63.200 0.016 0.000 0.990 187 S HN 1.004 nan 8.310 nan 0.000 0.471 188 A N 3.867 126.765 122.820 0.131 0.000 2.393 188 A HA 0.865 5.185 4.320 -0.000 0.000 0.306 188 A C -0.544 177.163 177.584 0.205 0.000 1.050 188 A CA -0.890 51.281 52.037 0.223 0.000 0.724 188 A CB 1.270 20.475 19.000 0.342 0.000 1.248 188 A HN 0.722 nan 8.150 nan 0.000 0.424 189 R N 0.917 121.543 120.500 0.210 0.000 2.538 189 R HA 0.530 4.870 4.340 -0.000 0.000 0.292 189 R C -1.804 174.690 176.300 0.323 0.000 1.008 189 R CA -0.271 55.876 56.100 0.078 0.000 0.896 189 R CB 1.753 32.191 30.300 0.231 0.000 1.187 189 R HN 0.829 nan 8.270 nan 0.000 0.440 190 W N 1.624 122.986 121.300 0.102 0.000 2.785 190 W HA 0.580 5.240 4.660 -0.000 0.000 0.333 190 W C -0.722 175.714 176.519 -0.138 0.000 1.062 190 W CA -1.305 56.052 57.345 0.021 0.000 1.233 190 W CB 0.836 30.230 29.460 -0.109 0.000 1.413 190 W HN 0.268 nan 8.180 nan 0.000 0.489 191 R N 2.891 123.481 120.500 0.150 0.000 2.265 191 R HA 0.350 4.690 4.340 -0.000 0.000 0.319 191 R C -1.136 175.149 176.300 -0.025 0.000 1.006 191 R CA -0.630 55.431 56.100 -0.064 0.000 0.880 191 R CB 0.562 30.858 30.300 -0.007 0.000 1.077 191 R HN 0.649 nan 8.270 nan 0.000 0.454 192 Y N 2.447 122.821 120.300 0.123 0.000 2.299 192 Y HA 0.068 4.618 4.550 -0.000 0.000 0.326 192 Y C 1.283 177.228 175.900 0.076 0.000 1.164 192 Y CA -0.470 57.717 58.100 0.145 0.000 1.234 192 Y CB 1.150 39.722 38.460 0.186 0.000 1.219 192 Y HN 0.650 nan 8.280 nan 0.000 0.497 193 N N -0.227 118.627 118.700 0.256 0.000 2.268 193 N HA 0.057 4.797 4.740 -0.000 0.000 0.204 193 N C -0.170 175.420 175.510 0.132 0.000 1.124 193 N CA 0.154 53.298 53.050 0.157 0.000 0.838 193 N CB 0.641 39.209 38.487 0.135 0.000 0.994 193 N HN 0.551 nan 8.380 nan 0.000 0.489 194 T N -1.199 113.444 114.554 0.148 0.000 2.827 194 T HA 0.132 4.482 4.350 -0.000 0.000 0.328 194 T C 0.343 175.092 174.700 0.081 0.000 1.598 194 T CA -0.573 61.580 62.100 0.088 0.000 1.043 194 T CB 1.347 70.240 68.868 0.040 0.000 1.447 194 T HN -0.045 nan 8.240 nan 0.000 0.491 195 V N 0.334 120.287 119.914 0.066 0.000 3.506 195 V HA 0.384 4.504 4.120 -0.000 0.000 0.263 195 V C 0.851 176.928 176.094 -0.030 0.000 1.203 195 V CA 1.070 63.434 62.300 0.108 0.000 1.133 195 V CB -0.762 31.145 31.823 0.141 0.000 0.802 195 V HN 0.864 nan 8.190 nan 0.000 0.459 196 E N 1.612 121.758 120.200 -0.090 0.000 1.865 196 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 196 E C -0.800 175.617 176.600 -0.306 0.000 1.177 196 E CA -0.204 56.101 56.400 -0.159 0.000 0.932 196 E CB 0.888 30.537 29.700 -0.085 0.000 1.066 196 E HN 0.342 nan 8.360 nan 0.000 0.405 197 V N 2.143 121.693 119.914 -0.606 0.000 3.087 197 V HA 0.120 4.240 4.120 -0.000 0.000 0.306 197 V C -0.607 174.973 176.094 -0.856 0.000 1.187 197 V CA -1.090 60.742 62.300 -0.781 0.000 0.999 197 V CB 2.180 33.284 31.823 -1.198 0.000 1.049 197 V HN 0.646 nan 8.190 nan 0.000 0.431 198 D N 1.867 121.978 120.400 -0.482 0.000 2.558 198 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 198 D C 0.880 177.066 176.300 -0.189 0.000 1.143 198 D CA -0.148 53.695 54.000 -0.263 0.000 1.010 198 D CB 0.170 40.913 40.800 -0.096 0.000 1.068 198 D HN 0.339 nan 8.370 nan 0.000 0.511 199 F N 1.148 121.091 119.950 -0.012 0.000 2.063 199 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 199 F C 2.147 178.057 175.800 0.184 0.000 1.105 199 F CA 1.226 59.267 58.000 0.068 0.000 1.215 199 F CB -0.397 38.638 39.000 0.058 0.000 0.972 199 F HN 0.296 nan 8.300 nan 0.000 0.483 200 D N -0.092 120.502 120.400 0.323 0.000 2.097 200 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 200 D C 2.370 178.834 176.300 0.273 0.000 0.989 200 D CA 1.578 55.750 54.000 0.287 0.000 0.827 200 D CB -0.676 40.247 40.800 0.205 0.000 0.966 200 D HN 0.286 nan 8.370 nan 0.000 0.456 201 A N 0.765 123.692 122.820 0.178 0.000 1.898 201 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 201 A C 2.564 180.233 177.584 0.141 0.000 1.181 201 A CA 1.081 53.201 52.037 0.139 0.000 0.620 201 A CB -0.693 18.359 19.000 0.086 0.000 0.819 201 A HN 0.135 nan 8.150 nan 0.000 0.442 202 V N -1.307 118.684 119.914 0.128 0.000 2.358 202 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 202 V C 2.342 178.488 176.094 0.086 0.000 1.047 202 V CA 2.036 64.346 62.300 0.016 0.000 1.035 202 V CB -1.076 30.763 31.823 0.027 0.000 0.658 202 V HN 0.721 nan 8.190 nan 0.000 0.452 203 Y N 1.597 122.039 120.300 0.236 0.000 2.128 203 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 203 Y C 2.409 178.410 175.900 0.169 0.000 1.154 203 Y CA 1.835 60.135 58.100 0.334 0.000 1.149 203 Y CB -0.529 38.162 38.460 0.386 0.000 0.976 203 Y HN 0.145 nan 8.280 nan 0.000 0.505 204 A N -0.904 122.034 122.820 0.196 0.000 1.933 204 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 204 A C 2.476 180.030 177.584 -0.050 0.000 1.175 204 A CA 1.959 54.029 52.037 0.056 0.000 0.628 204 A CB -1.406 17.670 19.000 0.126 0.000 0.814 204 A HN 0.542 nan 8.150 nan 0.000 0.444 205 S N -0.641 115.053 115.700 -0.010 0.000 2.343 205 S HA -0.136 4.334 4.470 -0.000 0.000 0.219 205 S C 1.950 176.500 174.600 -0.084 0.000 1.033 205 S CA 1.677 59.886 58.200 0.016 0.000 1.014 205 S CB -0.623 62.693 63.200 0.194 0.000 0.915 205 S HN 0.316 nan 8.310 nan 0.000 0.435 206 V N 3.017 122.774 119.914 -0.262 0.000 2.282 206 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 206 V C 2.708 178.584 176.094 -0.365 0.000 1.057 206 V CA 2.483 64.501 62.300 -0.470 0.000 1.032 206 V CB -0.949 30.224 31.823 -1.083 0.000 0.645 206 V HN 0.545 nan 8.190 nan 0.000 0.447 207 R N 0.305 120.581 120.500 -0.374 0.000 2.096 207 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 207 R C 2.298 178.501 176.300 -0.161 0.000 1.139 207 R CA 2.169 58.099 56.100 -0.282 0.000 0.952 207 R CB -0.817 29.261 30.300 -0.370 0.000 0.854 207 R HN 0.545 nan 8.270 nan 0.000 0.436 208 G N 0.822 109.544 108.800 -0.129 0.000 2.402 208 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 208 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 208 G C 1.518 176.382 174.900 -0.060 0.000 1.162 208 G CA 0.598 45.655 45.100 -0.071 0.000 0.777 208 G HN 0.253 nan 8.290 nan 0.000 0.539 209 L N -0.043 121.133 121.223 -0.077 0.000 2.083 209 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 209 L C 2.863 179.698 176.870 -0.059 0.000 1.083 209 L CA 0.535 55.335 54.840 -0.067 0.000 0.752 209 L CB -0.362 41.650 42.059 -0.079 0.000 0.899 209 L HN 0.195 nan 8.230 nan 0.000 0.433 210 L N -1.210 119.965 121.223 -0.081 0.000 2.072 210 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 210 L C 2.493 179.374 176.870 0.019 0.000 1.079 210 L CA 0.581 55.396 54.840 -0.042 0.000 0.752 210 L CB -0.407 41.611 42.059 -0.068 0.000 0.906 210 L HN 0.209 nan 8.230 nan 0.000 0.436 211 L N 0.323 121.546 121.223 0.000 0.000 2.017 211 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 211 L C 2.570 179.499 176.870 0.098 0.000 1.073 211 L CA 1.736 56.604 54.840 0.047 0.000 0.745 211 L CB -0.992 41.071 42.059 0.006 0.000 0.894 211 L HN 0.241 nan 8.230 nan 0.000 0.432 212 K N -0.645 119.781 120.400 0.043 0.000 2.057 212 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 212 K C 2.015 178.636 176.600 0.036 0.000 1.049 212 K CA 1.360 57.667 56.287 0.032 0.000 0.931 212 K CB -0.031 32.471 32.500 0.003 0.000 0.714 212 K HN 0.243 nan 8.250 nan 0.000 0.440 213 A N 0.618 123.461 122.820 0.037 0.000 1.930 213 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 213 A C 1.975 179.589 177.584 0.051 0.000 1.175 213 A CA 1.204 53.258 52.037 0.029 0.000 0.627 213 A CB -0.742 18.266 19.000 0.014 0.000 0.815 213 A HN 0.544 nan 8.150 nan 0.000 0.443 214 F N 0.963 120.894 119.950 -0.031 0.000 2.113 214 F HA -0.000 4.527 4.527 -0.000 0.000 0.297 214 F C 2.435 178.217 175.800 -0.029 0.000 1.103 214 F CA 1.295 59.277 58.000 -0.031 0.000 1.248 214 F CB -0.393 38.584 39.000 -0.037 0.000 0.999 214 F HN 0.230 nan 8.300 nan 0.000 0.475 215 A N 0.130 122.943 122.820 -0.012 0.000 1.897 215 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 215 A C 2.073 179.578 177.584 -0.132 0.000 1.181 215 A CA 1.690 53.665 52.037 -0.103 0.000 0.620 215 A CB -0.751 18.283 19.000 0.057 0.000 0.821 215 A HN 0.565 nan 8.150 nan 0.000 0.443 216 E N -0.386 119.774 120.200 -0.067 0.000 2.371 216 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 216 E C -0.155 176.422 176.600 -0.039 0.000 1.012 216 E CA 0.288 56.663 56.400 -0.043 0.000 0.860 216 E CB -0.053 29.638 29.700 -0.016 0.000 0.811 216 E HN 0.390 nan 8.360 nan 0.000 0.502 217 T N 1.164 115.676 114.554 -0.070 0.000 2.814 217 T HA 0.026 4.376 4.350 -0.000 0.000 0.297 217 T C -0.338 174.331 174.700 -0.052 0.000 0.956 217 T CA -0.096 61.980 62.100 -0.039 0.000 1.123 217 T CB 0.372 69.214 68.868 -0.043 0.000 0.902 217 T HN 0.120 nan 8.240 nan 0.000 0.528 218 H N 2.674 121.709 119.070 -0.058 0.000 3.015 218 H HA 0.322 4.878 4.556 -0.000 0.000 0.268 218 H C 0.379 175.685 175.328 -0.037 0.000 1.113 218 H CA 0.002 56.021 56.048 -0.050 0.000 1.479 218 H CB 0.120 29.870 29.762 -0.020 0.000 1.493 218 H HN 0.480 nan 8.280 nan 0.000 0.486 219 S N 4.790 120.253 115.700 -0.394 0.000 2.481 219 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 219 S C 1.087 175.558 174.600 -0.215 0.000 1.247 219 S CA -0.603 57.448 58.200 -0.249 0.000 1.053 219 S CB 0.103 63.176 63.200 -0.211 0.000 0.925 219 S HN 0.802 nan 8.310 nan 0.000 0.491 220 L N 3.939 125.118 121.223 -0.072 0.000 2.640 220 L HA 0.498 4.838 4.340 -0.000 0.000 0.230 220 L C 0.591 177.501 176.870 0.065 0.000 1.123 220 L CA 0.003 54.821 54.840 -0.036 0.000 0.900 220 L CB 0.028 42.070 42.059 -0.028 0.000 1.146 220 L HN 0.749 nan 8.230 nan 0.000 0.484 221 A N -0.932 121.938 122.820 0.083 0.000 2.571 221 A HA 0.241 4.561 4.320 -0.000 0.000 0.296 221 A C -0.061 177.553 177.584 0.050 0.000 1.005 221 A CA -0.630 51.499 52.037 0.153 0.000 0.682 221 A CB 0.390 19.529 19.000 0.231 0.000 1.292 221 A HN -0.073 nan 8.150 nan 0.000 0.420 222 L N 0.171 121.398 121.223 0.006 0.000 2.083 222 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 222 L C 2.471 179.370 176.870 0.049 0.000 1.083 222 L CA 2.098 56.948 54.840 0.017 0.000 0.752 222 L CB -0.214 41.836 42.059 -0.016 0.000 0.899 222 L HN 1.042 nan 8.230 nan 0.000 0.433 223 Q N -0.587 119.245 119.800 0.052 0.000 2.061 223 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 223 Q C 2.104 178.163 176.000 0.097 0.000 0.984 223 Q CA 1.916 57.760 55.803 0.069 0.000 0.846 223 Q CB -0.277 28.498 28.738 0.062 0.000 0.902 223 Q HN 0.461 nan 8.270 nan 0.000 0.421 224 Q N -0.503 119.347 119.800 0.084 0.000 2.124 224 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 224 Q C 1.716 177.794 176.000 0.130 0.000 0.977 224 Q CA 1.658 57.520 55.803 0.100 0.000 0.850 224 Q CB 0.067 28.840 28.738 0.059 0.000 0.901 224 Q HN 0.418 nan 8.270 nan 0.000 0.429 225 T N 1.175 115.778 114.554 0.082 0.000 2.708 225 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 225 T C 1.715 176.481 174.700 0.110 0.000 1.037 225 T CA 1.540 63.683 62.100 0.071 0.000 1.146 225 T CB -0.233 68.662 68.868 0.045 0.000 0.865 225 T HN 0.368 nan 8.240 nan 0.000 0.435 226 M N -0.091 119.580 119.600 0.118 0.000 2.149 226 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 226 M C 2.107 178.466 176.300 0.099 0.000 1.064 226 M CA 1.669 57.031 55.300 0.102 0.000 1.102 226 M CB -0.257 32.396 32.600 0.089 0.000 1.369 226 M HN 0.334 nan 8.290 nan 0.000 0.408 227 Y N 1.400 121.713 120.300 0.022 0.000 2.114 227 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 227 Y C 2.171 178.079 175.900 0.014 0.000 1.143 227 Y CA 2.028 60.138 58.100 0.016 0.000 1.135 227 Y CB -0.251 38.218 38.460 0.015 0.000 0.980 227 Y HN 0.284 nan 8.280 nan 0.000 0.499 228 E N -0.022 120.193 120.200 0.025 0.000 2.153 228 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 228 E C 2.216 178.758 176.600 -0.097 0.000 0.988 228 E CA 1.581 57.947 56.400 -0.056 0.000 0.811 228 E CB -0.470 29.252 29.700 0.037 0.000 0.746 228 E HN 0.618 nan 8.360 nan 0.000 0.466 229 M N -0.172 119.400 119.600 -0.047 0.000 2.175 229 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 229 M C 2.289 178.531 176.300 -0.097 0.000 1.063 229 M CA 1.739 57.015 55.300 -0.040 0.000 1.119 229 M CB -0.333 32.278 32.600 0.018 0.000 1.377 229 M HN 0.132 nan 8.290 nan 0.000 0.415 230 G N -0.420 108.298 108.800 -0.137 0.000 2.408 230 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 230 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 230 G C 1.537 176.312 174.900 -0.209 0.000 1.156 230 G CA 0.435 45.443 45.100 -0.154 0.000 0.793 230 G HN 0.349 nan 8.290 nan 0.000 0.535 231 R N 0.565 120.860 120.500 -0.342 0.000 2.073 231 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 231 R C 2.836 179.034 176.300 -0.169 0.000 1.134 231 R CA 1.636 57.547 56.100 -0.314 0.000 0.952 231 R CB -0.439 29.604 30.300 -0.429 0.000 0.850 231 R HN 0.243 nan 8.270 nan 0.000 0.433 232 A N 0.219 122.952 122.820 -0.144 0.000 1.917 232 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 232 A C 2.289 179.817 177.584 -0.092 0.000 1.182 232 A CA 1.855 53.832 52.037 -0.101 0.000 0.633 232 A CB -0.689 18.261 19.000 -0.082 0.000 0.819 232 A HN 0.255 nan 8.150 nan 0.000 0.448 233 V N 0.544 120.398 119.914 -0.100 0.000 2.261 233 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 233 V C 2.463 178.541 176.094 -0.027 0.000 1.047 233 V CA 1.845 64.098 62.300 -0.077 0.000 1.015 233 V CB -0.622 31.098 31.823 -0.171 0.000 0.642 233 V HN 0.529 nan 8.190 nan 0.000 0.446 234 I N 0.071 120.612 120.570 -0.048 0.000 2.208 234 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 234 I C 2.496 178.602 176.117 -0.018 0.000 1.097 234 I CA 1.690 62.981 61.300 -0.015 0.000 1.363 234 I CB -1.305 36.679 38.000 -0.027 0.000 1.051 234 I HN 0.479 nan 8.210 nan 0.000 0.413 235 E N 0.071 120.241 120.200 -0.050 0.000 2.150 235 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 235 E C 2.009 178.558 176.600 -0.084 0.000 0.985 235 E CA 1.571 57.938 56.400 -0.055 0.000 0.814 235 E CB 0.032 29.695 29.700 -0.062 0.000 0.752 235 E HN 0.467 nan 8.360 nan 0.000 0.466 236 T N -0.786 113.691 114.554 -0.128 0.000 3.009 236 T HA -0.006 4.344 4.350 -0.000 0.000 0.258 236 T C -0.012 174.435 174.700 -0.422 0.000 1.063 236 T CA 0.659 62.590 62.100 -0.283 0.000 1.139 236 T CB 0.023 68.663 68.868 -0.380 0.000 0.890 236 T HN 0.129 nan 8.240 nan 0.000 0.471 237 H N 0.456 119.501 119.070 -0.042 0.000 2.638 237 H HA 0.303 4.859 4.556 -0.000 0.000 0.317 237 H C -2.034 173.306 175.328 0.021 0.000 1.006 237 H CA -2.005 54.037 56.048 -0.010 0.000 1.222 237 H CB 1.702 31.460 29.762 -0.008 0.000 1.419 237 H HN -0.049 nan 8.280 nan 0.000 0.489 238 P HA -0.179 nan 4.420 nan 0.000 0.220 238 P C 1.241 178.615 177.300 0.124 0.000 1.148 238 P CA 0.928 64.081 63.100 0.088 0.000 0.803 238 P CB 0.448 32.179 31.700 0.052 0.000 0.782 239 E N -0.258 120.041 120.200 0.166 0.000 2.516 239 E HA -0.052 4.298 4.350 -0.000 0.000 0.199 239 E C 0.399 177.187 176.600 0.312 0.000 1.069 239 E CA 0.489 57.011 56.400 0.202 0.000 0.876 239 E CB -0.425 29.369 29.700 0.158 0.000 0.843 239 E HN 0.319 nan 8.360 nan 0.000 0.530 240 I N 2.099 122.823 120.570 0.255 0.000 2.330 240 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 240 I C 0.261 176.470 176.117 0.153 0.000 1.001 240 I CA -0.560 60.869 61.300 0.215 0.000 1.193 240 I CB 1.511 39.594 38.000 0.140 0.000 1.345 240 I HN -0.270 nan 8.210 nan 0.000 0.461 241 D N 4.334 124.826 120.400 0.154 0.000 2.213 241 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 241 D C 0.237 176.615 176.300 0.130 0.000 0.961 241 D CA 1.092 55.172 54.000 0.133 0.000 0.853 241 D CB 0.498 41.382 40.800 0.139 0.000 0.967 241 D HN 0.736 nan 8.370 nan 0.000 0.496 242 E N -0.841 119.454 120.200 0.159 0.000 2.401 242 E HA 0.410 4.760 4.350 -0.000 0.000 0.280 242 E C -1.306 175.408 176.600 0.190 0.000 1.039 242 E CA -0.817 55.671 56.400 0.147 0.000 0.814 242 E CB 1.589 31.382 29.700 0.154 0.000 1.275 242 E HN -0.049 nan 8.360 nan 0.000 0.448 243 I N 0.944 121.584 120.570 0.116 0.000 2.534 243 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 243 I C -1.586 174.545 176.117 0.023 0.000 1.077 243 I CA -0.725 60.667 61.300 0.153 0.000 1.051 243 I CB 1.477 39.556 38.000 0.131 0.000 1.234 243 I HN 0.509 nan 8.210 nan 0.000 0.425 244 K N 8.153 128.536 120.400 -0.027 0.000 2.164 244 K HA 0.699 5.019 4.320 -0.000 0.000 0.258 244 K C -1.240 175.340 176.600 -0.033 0.000 0.951 244 K CA -0.725 55.469 56.287 -0.155 0.000 0.844 244 K CB 2.290 34.505 32.500 -0.476 0.000 1.099 244 K HN 0.571 nan 8.250 nan 0.000 0.435 245 M N 0.981 120.561 119.600 -0.033 0.000 2.386 245 M HA 0.210 4.690 4.480 -0.000 0.000 0.293 245 M C -0.851 175.445 176.300 -0.008 0.000 1.120 245 M CA -0.682 54.622 55.300 0.005 0.000 0.909 245 M CB 2.495 35.110 32.600 0.024 0.000 1.661 245 M HN 0.420 nan 8.290 nan 0.000 0.452 246 S N 4.202 119.902 115.700 0.001 0.000 2.669 246 S HA 0.693 5.163 4.470 -0.000 0.000 0.315 246 S C -1.316 173.284 174.600 0.001 0.000 1.106 246 S CA -0.663 57.538 58.200 0.003 0.000 1.107 246 S CB 0.283 63.487 63.200 0.007 0.000 0.990 246 S HN 0.669 nan 8.310 nan 0.000 0.471 247 L N 7.209 128.433 121.223 0.002 0.000 2.316 247 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 247 L C -2.268 174.598 176.870 -0.008 0.000 1.006 247 L CA -2.127 52.705 54.840 -0.013 0.000 0.836 247 L CB 1.994 44.050 42.059 -0.005 0.000 1.221 247 L HN 0.448 nan 8.230 nan 0.000 0.418 248 P HA 0.078 nan 4.420 nan 0.000 0.278 248 P C -0.988 176.267 177.300 -0.075 0.000 1.238 248 P CA -0.506 62.590 63.100 -0.007 0.000 0.794 248 P CB 1.304 32.900 31.700 -0.173 0.000 0.955 249 N N 2.709 121.350 118.700 -0.098 0.000 2.558 249 N HA 0.073 4.813 4.740 -0.000 0.000 0.233 249 N C -0.397 174.876 175.510 -0.395 0.000 1.038 249 N CA -0.159 52.772 53.050 -0.199 0.000 0.934 249 N CB -0.005 38.371 38.487 -0.183 0.000 1.175 249 N HN 0.163 nan 8.380 nan 0.000 0.512 250 K N 3.265 123.520 120.400 -0.241 0.000 2.171 250 K HA 0.069 4.389 4.320 -0.000 0.000 0.274 250 K C -0.398 176.139 176.600 -0.105 0.000 1.110 250 K CA -0.339 55.819 56.287 -0.215 0.000 0.952 250 K CB -0.052 32.382 32.500 -0.109 0.000 1.309 250 K HN 0.569 nan 8.250 nan 0.000 0.414 251 H N 1.904 120.888 119.070 -0.144 0.000 3.107 251 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 251 H C -0.384 174.637 175.328 -0.510 0.000 0.981 251 H CA 0.125 55.943 56.048 -0.383 0.000 1.443 251 H CB 0.155 29.538 29.762 -0.630 0.000 1.479 251 H HN 0.366 nan 8.280 nan 0.000 0.564 252 H N 3.477 122.335 119.070 -0.352 0.000 2.685 252 H HA 0.164 4.720 4.556 -0.000 0.000 0.307 252 H C -0.797 174.510 175.328 -0.036 0.000 1.017 252 H CA -0.669 55.279 56.048 -0.168 0.000 1.237 252 H CB -0.036 29.636 29.762 -0.150 0.000 1.409 252 H HN 0.454 nan 8.280 nan 0.000 0.488 253 F N 2.736 122.850 119.950 0.272 0.000 2.438 253 F HA 0.092 4.619 4.527 -0.000 0.000 0.356 253 F C 0.439 176.387 175.800 0.247 0.000 1.099 253 F CA -0.832 57.327 58.000 0.264 0.000 1.185 253 F CB 0.470 39.600 39.000 0.218 0.000 1.115 253 F HN 0.361 nan 8.300 nan 0.000 0.526 254 L N 5.671 127.049 121.223 0.259 0.000 2.500 254 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 254 L C -0.292 176.569 176.870 -0.016 0.000 1.149 254 L CA 0.127 54.837 54.840 -0.216 0.000 0.897 254 L CB -0.077 41.884 42.059 -0.164 0.000 1.178 254 L HN 0.345 nan 8.230 nan 0.000 0.473 255 V N 4.190 124.078 119.914 -0.043 0.000 2.740 255 V HA 0.039 4.159 4.120 -0.000 0.000 0.303 255 V C 0.284 176.391 176.094 0.023 0.000 1.054 255 V CA -0.452 61.884 62.300 0.059 0.000 1.106 255 V CB 0.963 32.843 31.823 0.096 0.000 0.957 255 V HN 0.764 nan 8.190 nan 0.000 0.486 256 D N 3.585 124.004 120.400 0.030 0.000 2.393 256 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 256 D C 0.590 176.859 176.300 -0.052 0.000 1.192 256 D CA 0.071 54.055 54.000 -0.028 0.000 0.882 256 D CB 0.565 41.328 40.800 -0.062 0.000 1.038 256 D HN 0.469 nan 8.370 nan 0.000 0.499 257 L N 2.825 124.037 121.223 -0.018 0.000 2.607 257 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 257 L C 1.986 178.778 176.870 -0.129 0.000 1.123 257 L CA 0.011 54.886 54.840 0.059 0.000 0.890 257 L CB -0.002 42.158 42.059 0.168 0.000 1.103 257 L HN 0.412 nan 8.230 nan 0.000 0.468 258 Q N 0.559 120.252 119.800 -0.179 0.000 2.226 258 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 258 Q C -0.585 175.246 176.000 -0.281 0.000 0.975 258 Q CA 1.421 57.123 55.803 -0.168 0.000 0.866 258 Q CB -0.606 28.063 28.738 -0.114 0.000 0.915 258 Q HN 0.399 nan 8.270 nan 0.000 0.440 259 P HA -0.137 nan 4.420 nan 0.000 0.225 259 P C -0.130 176.878 177.300 -0.487 0.000 1.148 259 P CA 1.114 63.865 63.100 -0.581 0.000 0.779 259 P CB 0.067 31.274 31.700 -0.821 0.000 0.780 260 F N -2.457 117.489 119.950 -0.008 0.000 2.641 260 F HA 0.434 4.961 4.527 -0.000 0.000 0.302 260 F C 1.500 177.297 175.800 -0.004 0.000 1.098 260 F CA -0.169 57.827 58.000 -0.007 0.000 1.318 260 F CB -0.348 38.648 39.000 -0.007 0.000 1.035 260 F HN -0.119 nan 8.300 nan 0.000 0.551 261 G N 1.117 109.944 108.800 0.045 0.000 2.176 261 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 261 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 261 G C -0.245 174.682 174.900 0.045 0.000 1.024 261 G CA -0.148 44.974 45.100 0.035 0.000 0.755 261 G HN 0.459 nan 8.290 nan 0.000 0.507 262 Q N -0.044 119.787 119.800 0.051 0.000 2.451 262 Q HA 0.563 4.903 4.340 -0.000 0.000 0.281 262 Q C -0.798 175.219 176.000 0.027 0.000 1.099 262 Q CA -0.890 54.945 55.803 0.053 0.000 0.806 262 Q CB 1.955 30.748 28.738 0.092 0.000 1.419 262 Q HN 0.389 nan 8.270 nan 0.000 0.427 263 D N 0.145 120.559 120.400 0.023 0.000 2.385 263 D HA 0.222 4.862 4.640 -0.000 0.000 0.254 263 D C -0.626 175.681 176.300 0.013 0.000 1.053 263 D CA -0.619 53.387 54.000 0.011 0.000 0.992 263 D CB 0.881 41.687 40.800 0.010 0.000 1.145 263 D HN 0.353 nan 8.370 nan 0.000 0.523 264 N N 0.473 119.172 118.700 -0.002 0.000 2.716 264 N HA 0.225 4.965 4.740 -0.000 0.000 0.253 264 N C -2.590 172.909 175.510 -0.019 0.000 1.170 264 N CA -1.631 51.406 53.050 -0.022 0.000 0.807 264 N CB 1.339 39.790 38.487 -0.060 0.000 1.183 264 N HN 0.186 nan 8.380 nan 0.000 0.524 265 P HA 0.167 nan 4.420 nan 0.000 0.231 265 P C -0.786 176.548 177.300 0.057 0.000 1.756 265 P CA -0.039 63.080 63.100 0.032 0.000 0.990 265 P CB -0.508 31.215 31.700 0.039 0.000 1.973 266 N N 1.079 119.802 118.700 0.037 0.000 2.727 266 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 266 N C 0.486 176.138 175.510 0.236 0.000 1.048 266 N CA 0.964 54.094 53.050 0.133 0.000 0.714 266 N CB -1.177 37.445 38.487 0.226 0.000 0.959 266 N HN 0.549 nan 8.380 nan 0.000 0.544 267 E N -0.952 119.278 120.200 0.049 0.000 2.354 267 E HA 0.137 4.487 4.350 -0.000 0.000 0.203 267 E C 0.071 176.771 176.600 0.167 0.000 0.841 267 E CA 0.222 56.732 56.400 0.184 0.000 1.046 267 E CB 0.687 30.449 29.700 0.104 0.000 1.040 267 E HN 0.052 nan 8.360 nan 0.000 0.504 268 V N 2.820 122.660 119.914 -0.124 0.000 2.364 268 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 268 V C -0.875 175.066 176.094 -0.255 0.000 1.036 268 V CA -0.174 62.099 62.300 -0.044 0.000 0.880 268 V CB 0.092 31.913 31.823 -0.004 0.000 0.991 268 V HN 0.047 nan 8.190 nan 0.000 0.460 269 F N 3.570 123.622 119.950 0.169 0.000 2.561 269 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 269 F C -0.326 175.623 175.800 0.249 0.000 1.065 269 F CA -1.138 56.991 58.000 0.215 0.000 0.934 269 F CB 1.653 40.786 39.000 0.221 0.000 1.215 269 F HN 0.498 nan 8.300 nan 0.000 0.471 270 Y N 1.653 122.146 120.300 0.322 0.000 2.342 270 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 270 Y C -0.717 175.272 175.900 0.149 0.000 0.965 270 Y CA -1.142 57.090 58.100 0.220 0.000 1.159 270 Y CB 0.981 39.584 38.460 0.238 0.000 1.157 270 Y HN 0.722 nan 8.280 nan 0.000 0.486 271 A N 6.050 128.781 122.820 -0.149 0.000 2.506 271 A HA 0.663 4.983 4.320 -0.000 0.000 0.320 271 A C 0.023 177.288 177.584 -0.533 0.000 1.424 271 A CA -0.187 51.516 52.037 -0.556 0.000 1.044 271 A CB -0.773 17.929 19.000 -0.497 0.000 1.140 271 A HN 0.962 nan 8.150 nan 0.000 0.538 272 A N 2.306 124.685 122.820 -0.735 0.000 2.388 272 A HA 0.442 4.762 4.320 -0.000 0.000 0.257 272 A C 0.587 178.094 177.584 -0.130 0.000 1.095 272 A CA -0.333 51.456 52.037 -0.414 0.000 0.791 272 A CB 0.215 19.102 19.000 -0.188 0.000 1.029 272 A HN 0.738 nan 8.150 nan 0.000 0.489 273 D N 0.933 121.333 120.400 0.000 0.000 2.106 273 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 273 D C 0.573 176.934 176.300 0.101 0.000 0.977 273 D CA 1.352 55.362 54.000 0.017 0.000 0.844 273 D CB 0.087 40.916 40.800 0.048 0.000 1.002 273 D HN 0.630 nan 8.370 nan 0.000 0.461 274 R N 0.230 120.825 120.500 0.158 0.000 2.771 274 R HA 0.470 4.810 4.340 -0.000 0.000 0.274 274 R C -2.210 174.201 176.300 0.184 0.000 0.987 274 R CA -1.310 54.922 56.100 0.219 0.000 0.908 274 R CB 2.007 32.419 30.300 0.187 0.000 1.213 274 R HN 0.048 nan 8.270 nan 0.000 0.468 275 P HA 0.256 nan 4.420 nan 0.000 0.279 275 P C -1.498 175.915 177.300 0.189 0.000 1.276 275 P CA -0.277 62.879 63.100 0.093 0.000 0.801 275 P CB 0.543 32.254 31.700 0.019 0.000 1.127 276 Y N -3.748 116.553 120.300 0.002 0.000 2.534 276 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 276 Y C 0.053 175.880 175.900 -0.122 0.000 1.031 276 Y CA -1.488 56.519 58.100 -0.156 0.000 1.022 276 Y CB 0.513 38.843 38.460 -0.217 0.000 1.292 276 Y HN 0.545 nan 8.280 nan 0.000 0.459 277 G N 1.613 110.361 108.800 -0.086 0.000 2.527 277 G HA2 0.418 4.378 3.960 -0.000 0.000 0.248 277 G HA3 0.418 4.378 3.960 -0.000 0.000 0.248 277 G C -1.677 173.241 174.900 0.029 0.000 1.231 277 G CA -0.441 44.641 45.100 -0.030 0.000 0.838 277 G HN 0.764 nan 8.290 nan 0.000 0.570 278 L N 2.142 123.364 121.223 -0.002 0.000 2.457 278 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 278 L C -1.200 175.675 176.870 0.008 0.000 0.979 278 L CA -0.713 54.153 54.840 0.044 0.000 0.857 278 L CB 1.572 43.653 42.059 0.037 0.000 1.213 278 L HN 0.315 nan 8.230 nan 0.000 0.418 279 I N 4.470 125.046 120.570 0.009 0.000 2.339 279 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 279 I C -0.270 175.852 176.117 0.009 0.000 0.994 279 I CA -0.060 61.242 61.300 0.004 0.000 1.191 279 I CB 1.515 39.517 38.000 0.002 0.000 1.343 279 I HN 0.562 nan 8.210 nan 0.000 0.458 280 E N 5.450 125.653 120.200 0.004 0.000 2.317 280 E HA 0.925 5.275 4.350 -0.000 0.000 0.270 280 E C -1.171 175.424 176.600 -0.008 0.000 0.885 280 E CA -1.241 55.156 56.400 -0.005 0.000 0.760 280 E CB 2.728 32.419 29.700 -0.016 0.000 1.227 280 E HN 0.581 nan 8.360 nan 0.000 0.434 281 A N 1.299 124.109 122.820 -0.018 0.000 2.601 281 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 281 A C -1.189 176.366 177.584 -0.048 0.000 1.075 281 A CA -0.759 51.268 52.037 -0.016 0.000 0.671 281 A CB 1.987 21.008 19.000 0.035 0.000 1.277 281 A HN 0.400 nan 8.150 nan 0.000 0.417 282 T N 2.033 116.556 114.554 -0.052 0.000 2.779 282 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 282 T C -0.555 174.138 174.700 -0.011 0.000 0.987 282 T CA -0.221 61.828 62.100 -0.084 0.000 0.966 282 T CB 0.575 69.358 68.868 -0.142 0.000 0.933 282 T HN 0.417 nan 8.240 nan 0.000 0.442 283 I N 4.791 125.355 120.570 -0.009 0.000 2.354 283 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 283 I C 0.249 176.373 176.117 0.011 0.000 1.007 283 I CA -0.764 60.539 61.300 0.006 0.000 1.167 283 I CB 1.114 39.077 38.000 -0.062 0.000 1.320 283 I HN 0.715 nan 8.210 nan 0.000 0.458 284 Q N 5.182 125.003 119.800 0.034 0.000 2.416 284 Q HA 0.630 4.970 4.340 -0.000 0.000 0.279 284 Q C -0.369 175.661 176.000 0.050 0.000 1.101 284 Q CA -1.110 54.722 55.803 0.049 0.000 0.830 284 Q CB 2.263 31.038 28.738 0.062 0.000 1.402 284 Q HN 0.459 nan 8.270 nan 0.000 0.445 285 R N 1.379 121.915 120.500 0.059 0.000 2.316 285 R HA 0.048 4.388 4.340 -0.000 0.000 0.314 285 R C -0.374 175.961 176.300 0.058 0.000 1.069 285 R CA -0.094 56.038 56.100 0.054 0.000 0.959 285 R CB 0.644 30.981 30.300 0.062 0.000 0.987 285 R HN 0.779 nan 8.270 nan 0.000 0.446 286 E N 3.029 123.260 120.200 0.051 0.000 2.608 286 E HA -0.088 4.262 4.350 -0.000 0.000 0.259 286 E C 0.420 177.051 176.600 0.051 0.000 0.951 286 E CA 1.461 57.892 56.400 0.051 0.000 0.945 286 E CB 0.168 29.895 29.700 0.045 0.000 0.916 286 E HN 0.906 nan 8.360 nan 0.000 0.477 287 G N 3.097 111.928 108.800 0.052 0.000 2.132 287 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.228 287 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.228 287 G C -0.105 174.833 174.900 0.063 0.000 1.000 287 G CA 0.290 45.421 45.100 0.053 0.000 0.693 287 G HN 0.865 nan 8.290 nan 0.000 0.515 288 S N -0.959 114.785 115.700 0.074 0.000 2.578 288 S HA 0.760 5.230 4.470 -0.000 0.000 0.301 288 S C 0.293 174.956 174.600 0.105 0.000 1.091 288 S CA -0.458 57.798 58.200 0.092 0.000 1.032 288 S CB 2.226 65.487 63.200 0.102 0.000 1.064 288 S HN 0.702 nan 8.310 nan 0.000 0.508 289 R N 0.393 120.969 120.500 0.126 0.000 2.505 289 R HA 0.046 4.386 4.340 -0.000 0.000 0.274 289 R C 1.144 177.534 176.300 0.150 0.000 0.955 289 R CA 0.872 57.058 56.100 0.142 0.000 1.109 289 R CB -0.003 30.415 30.300 0.197 0.000 0.890 289 R HN 0.919 nan 8.270 nan 0.000 0.415 290 A N 2.915 125.809 122.820 0.124 0.000 2.014 290 A HA 0.105 4.425 4.320 -0.000 0.000 0.210 290 A C 0.928 178.592 177.584 0.133 0.000 1.188 290 A CA 1.302 53.404 52.037 0.107 0.000 0.731 290 A CB 0.091 19.133 19.000 0.071 0.000 0.858 290 A HN 0.869 nan 8.150 nan 0.000 0.464 291 D N -0.785 119.707 120.400 0.154 0.000 2.739 291 D HA 0.441 5.081 4.640 -0.000 0.000 0.335 291 D C -0.301 176.136 176.300 0.227 0.000 1.216 291 D CA -0.503 53.607 54.000 0.183 0.000 0.808 291 D CB -0.607 40.258 40.800 0.108 0.000 1.121 291 D HN 0.571 nan 8.370 nan 0.000 0.499 292 H N 0.630 119.853 119.070 0.255 0.000 3.001 292 H HA 0.218 4.774 4.556 -0.000 0.000 0.334 292 H C -1.424 173.979 175.328 0.125 0.000 1.034 292 H CA -0.423 55.725 56.048 0.166 0.000 1.420 292 H CB 1.652 31.493 29.762 0.132 0.000 1.405 292 H HN 0.106 nan 8.280 nan 0.000 0.593 293 P HA -0.189 nan 4.420 nan 0.000 0.217 293 P C 1.625 178.975 177.300 0.083 0.000 1.148 293 P CA 1.139 64.237 63.100 -0.003 0.000 0.828 293 P CB 0.087 31.719 31.700 -0.113 0.000 0.783 294 I N -2.073 118.604 120.570 0.178 0.000 2.502 294 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 294 I C 1.196 177.183 176.117 -0.216 0.000 1.172 294 I CA 1.343 62.583 61.300 -0.101 0.000 1.430 294 I CB -0.162 37.640 38.000 -0.330 0.000 1.086 294 I HN 0.021 nan 8.210 nan 0.000 0.440 295 W N -0.485 120.872 121.300 0.094 0.000 3.047 295 W HA 0.022 4.682 4.660 -0.000 0.000 0.250 295 W C 2.516 179.051 176.519 0.027 0.000 1.314 295 W CA -0.066 57.305 57.345 0.043 0.000 1.540 295 W CB -0.019 29.471 29.460 0.050 0.000 1.127 295 W HN -0.025 nan 8.180 nan 0.000 0.679 296 S N -0.068 115.748 115.700 0.194 0.000 2.371 296 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 296 S C 1.128 175.769 174.600 0.067 0.000 1.036 296 S CA 1.141 59.411 58.200 0.117 0.000 0.965 296 S CB -0.989 62.257 63.200 0.077 0.000 0.845 296 S HN 0.497 nan 8.310 nan 0.000 0.475 297 N N 0.000 118.719 118.700 0.031 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 297 N CB 0.000 38.488 38.487 0.002 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667