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 2j56_1_J DATA FIRST_RESID 12 DATA SEQUENCE ETQGQAAARA AAADLAAGQD DEPRILEAPA PDARRVYVND PAHFAAVTQQ DATA SEQUENCE FVIDGEAGRV IGMIDGGFLP NPVVADDGSF IAHASTVFSR IARGERTDYV DATA SEQUENCE EVFDPVTLLP TADIELPDAP RFLVGTYPWM TSLTPDGKTL LFYQFSPAPA DATA SEQUENCE VGVVDLEGKA FKRMLDVPDc YHIFPTAPDT FFMHcRDGSL AKVAFGTEGT DATA SEQUENCE PEITHTEVFH PEDEFLINHP AYSQKAGRLV WPTYTGKIHQ IDLSSGDAKF DATA SEQUENCE LPAVEALTEA ERADGWRPGG WQQVAYHRAL DRIYLLVDQR DEWRHKTASR DATA SEQUENCE FVVVLDAKTG ERLAKFEMGH EIDSINVSQD EKPLLYALST GDKTLYIHDA DATA SEQUENCE ESGEELRSVN QLGHGPQVIT TADMG 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.593 176.600 -0.012 0.000 1.382 12 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 12 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 13 T N 2.194 116.740 114.554 -0.013 0.000 2.766 13 T HA 0.068 4.417 4.350 -0.000 0.000 0.295 13 T C 1.175 175.866 174.700 -0.015 0.000 1.024 13 T CA 0.343 62.434 62.100 -0.015 0.000 1.018 13 T CB 1.048 69.906 68.868 -0.016 0.000 1.002 13 T HN 0.618 nan 8.240 nan 0.000 0.532 14 Q N 1.331 121.121 119.800 -0.017 0.000 2.061 14 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 14 Q C 2.437 178.428 176.000 -0.015 0.000 0.984 14 Q CA 1.836 57.629 55.803 -0.017 0.000 0.846 14 Q CB -0.606 28.121 28.738 -0.020 0.000 0.902 14 Q HN 0.931 nan 8.270 nan 0.000 0.421 15 G N 1.240 110.030 108.800 -0.016 0.000 2.442 15 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 15 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 15 G C 1.344 176.238 174.900 -0.011 0.000 1.141 15 G CA 1.045 46.137 45.100 -0.013 0.000 0.763 15 G HN 0.464 nan 8.290 nan 0.000 0.554 16 Q N 0.094 119.888 119.800 -0.011 0.000 2.137 16 Q HA 0.240 4.580 4.340 -0.000 0.000 0.198 16 Q C 2.684 178.679 176.000 -0.008 0.000 0.960 16 Q CA 1.140 56.938 55.803 -0.009 0.000 0.847 16 Q CB -0.466 28.266 28.738 -0.009 0.000 0.915 16 Q HN 0.326 nan 8.270 nan 0.000 0.448 17 A N 2.055 124.870 122.820 -0.009 0.000 1.908 17 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 17 A C 2.464 180.044 177.584 -0.007 0.000 1.181 17 A CA 1.979 54.011 52.037 -0.008 0.000 0.627 17 A CB -0.920 18.074 19.000 -0.009 0.000 0.818 17 A HN 0.524 nan 8.150 nan 0.000 0.445 18 A N -0.310 122.505 122.820 -0.008 0.000 1.933 18 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 18 A C 2.486 180.066 177.584 -0.006 0.000 1.175 18 A CA 2.011 54.043 52.037 -0.007 0.000 0.628 18 A CB -0.936 18.059 19.000 -0.008 0.000 0.814 18 A HN 1.054 nan 8.150 nan 0.000 0.444 19 A N -0.178 122.638 122.820 -0.007 0.000 1.898 19 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 19 A C 2.215 179.796 177.584 -0.005 0.000 1.181 19 A CA 1.729 53.763 52.037 -0.006 0.000 0.620 19 A CB -0.492 18.504 19.000 -0.006 0.000 0.819 19 A HN 0.578 nan 8.150 nan 0.000 0.442 20 R N -0.234 120.263 120.500 -0.005 0.000 2.080 20 R HA -0.138 4.201 4.340 -0.000 0.000 0.236 20 R C 2.300 178.598 176.300 -0.004 0.000 1.137 20 R CA 1.771 57.868 56.100 -0.005 0.000 0.943 20 R CB -0.503 29.794 30.300 -0.005 0.000 0.846 20 R HN 0.405 nan 8.270 nan 0.000 0.431 21 A N 0.597 123.415 122.820 -0.004 0.000 1.908 21 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 21 A C 2.395 179.977 177.584 -0.003 0.000 1.181 21 A CA 1.833 53.868 52.037 -0.004 0.000 0.627 21 A CB -0.932 18.065 19.000 -0.004 0.000 0.818 21 A HN 0.590 nan 8.150 nan 0.000 0.445 22 A N -0.308 122.510 122.820 -0.004 0.000 1.933 22 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 22 A C 2.484 180.066 177.584 -0.003 0.000 1.175 22 A CA 1.993 54.028 52.037 -0.003 0.000 0.628 22 A CB -0.936 18.062 19.000 -0.003 0.000 0.814 22 A HN 1.035 nan 8.150 nan 0.000 0.444 23 A N -0.009 122.809 122.820 -0.003 0.000 1.877 23 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 23 A C 2.524 180.106 177.584 -0.002 0.000 1.186 23 A CA 2.084 54.120 52.037 -0.003 0.000 0.620 23 A CB -1.081 17.918 19.000 -0.003 0.000 0.822 23 A HN 1.047 nan 8.150 nan 0.000 0.443 24 A N 0.271 123.090 122.820 -0.002 0.000 1.883 24 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 24 A C 1.763 179.346 177.584 -0.002 0.000 1.186 24 A CA 2.054 54.090 52.037 -0.002 0.000 0.624 24 A CB -0.755 18.244 19.000 -0.002 0.000 0.822 24 A HN 0.467 nan 8.150 nan 0.000 0.444 25 D N -0.530 119.869 120.400 -0.002 0.000 2.133 25 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 25 D C 1.806 178.106 176.300 -0.001 0.000 0.997 25 D CA 1.514 55.513 54.000 -0.001 0.000 0.840 25 D CB -0.428 40.371 40.800 -0.001 0.000 0.947 25 D HN 0.385 nan 8.370 nan 0.000 0.452 26 L N 0.568 121.790 121.223 -0.001 0.000 2.072 26 L HA 0.074 4.413 4.340 -0.000 0.000 0.205 26 L C 2.072 178.942 176.870 -0.001 0.000 1.079 26 L CA 1.552 56.391 54.840 -0.001 0.000 0.752 26 L CB -0.788 41.270 42.059 -0.001 0.000 0.906 26 L HN -0.029 nan 8.230 nan 0.000 0.436 27 A N -0.042 122.777 122.820 -0.001 0.000 1.908 27 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 27 A C 2.314 179.897 177.584 -0.001 0.000 1.181 27 A CA 1.749 53.786 52.037 -0.001 0.000 0.627 27 A CB -1.234 17.765 19.000 -0.001 0.000 0.818 27 A HN 0.563 nan 8.150 nan 0.000 0.445 28 A N -1.486 121.333 122.820 -0.001 0.000 2.239 28 A HA 0.376 4.696 4.320 -0.000 0.000 0.209 28 A C 1.834 179.417 177.584 -0.000 0.000 1.171 28 A CA 1.239 53.276 52.037 -0.001 0.000 0.768 28 A CB -1.302 17.697 19.000 -0.001 0.000 0.790 28 A HN 1.973 nan 8.150 nan 0.000 0.478 29 G N -0.993 107.807 108.800 -0.001 0.000 2.203 29 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 29 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 29 G C 0.148 175.048 174.900 -0.000 0.000 1.012 29 G CA 0.644 45.744 45.100 -0.000 0.000 0.749 29 G HN 0.815 nan 8.290 nan 0.000 0.512 30 Q N 0.808 120.608 119.800 -0.000 0.000 2.307 30 Q HA 0.424 4.764 4.340 -0.000 0.000 0.259 30 Q C -0.038 175.962 176.000 -0.000 0.000 0.998 30 Q CA -0.490 55.313 55.803 -0.000 0.000 0.923 30 Q CB 0.468 29.206 28.738 -0.000 0.000 1.196 30 Q HN 0.335 nan 8.270 nan 0.000 0.416 31 D N 3.057 123.457 120.400 0.000 0.000 2.443 31 D HA 0.010 4.650 4.640 -0.000 0.000 0.239 31 D C -0.753 175.547 176.300 0.000 0.000 1.136 31 D CA 0.313 54.313 54.000 0.000 0.000 0.879 31 D CB 0.581 41.382 40.800 0.000 0.000 1.195 31 D HN 0.458 nan 8.370 nan 0.000 0.443 32 D N 2.067 122.467 120.400 -0.000 0.000 2.343 32 D HA 0.099 4.738 4.640 -0.000 0.000 0.255 32 D C 0.040 176.340 176.300 0.000 0.000 1.187 32 D CA 0.248 54.248 54.000 -0.000 0.000 0.875 32 D CB 0.688 41.488 40.800 -0.000 0.000 1.136 32 D HN 0.156 nan 8.370 nan 0.000 0.469 33 E N 2.758 122.959 120.200 0.000 0.000 2.593 33 E HA 0.269 4.618 4.350 -0.000 0.000 0.232 33 E C -2.200 174.401 176.600 0.001 0.000 1.026 33 E CA -1.666 54.734 56.400 0.001 0.000 0.772 33 E CB 1.137 30.838 29.700 0.001 0.000 1.310 33 E HN 0.186 nan 8.360 nan 0.000 0.413 34 P HA 0.092 nan 4.420 nan 0.000 0.265 34 P C 0.037 177.338 177.300 0.002 0.000 1.193 34 P CA 0.159 63.260 63.100 0.001 0.000 0.765 34 P CB 0.735 32.436 31.700 0.001 0.000 0.823 35 R N 1.447 121.948 120.500 0.002 0.000 2.906 35 R HA 0.664 5.004 4.340 -0.000 0.000 0.258 35 R C -1.044 175.257 176.300 0.002 0.000 1.156 35 R CA -1.085 55.017 56.100 0.003 0.000 0.996 35 R CB 0.813 31.115 30.300 0.003 0.000 1.259 35 R HN 0.183 nan 8.270 nan 0.000 0.462 36 I N 2.257 122.829 120.570 0.004 0.000 2.315 36 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 36 I C 0.283 176.402 176.117 0.004 0.000 1.006 36 I CA -0.795 60.507 61.300 0.004 0.000 1.265 36 I CB 1.281 39.285 38.000 0.006 0.000 1.387 36 I HN 0.301 nan 8.210 nan 0.000 0.475 37 L N 5.856 127.080 121.223 0.002 0.000 2.476 37 L HA 0.259 4.599 4.340 -0.000 0.000 0.255 37 L C 0.383 177.255 176.870 0.004 0.000 1.218 37 L CA -0.228 54.612 54.840 0.002 0.000 0.819 37 L CB 0.241 42.299 42.059 -0.002 0.000 1.119 37 L HN 0.589 nan 8.230 nan 0.000 0.485 38 E N 0.007 120.210 120.200 0.005 0.000 2.207 38 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 38 E C -0.697 175.905 176.600 0.004 0.000 0.927 38 E CA -0.907 55.498 56.400 0.009 0.000 0.799 38 E CB 1.920 31.629 29.700 0.014 0.000 1.172 38 E HN 0.655 nan 8.360 nan 0.000 0.404 39 A N 3.242 126.064 122.820 0.004 0.000 2.425 39 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 39 A C -1.999 175.585 177.584 0.000 0.000 1.077 39 A CA -1.004 51.029 52.037 -0.005 0.000 0.781 39 A CB -0.436 18.558 19.000 -0.009 0.000 1.020 39 A HN 0.379 nan 8.150 nan 0.000 0.494 40 P HA 0.221 nan 4.420 nan 0.000 0.270 40 P C -0.092 177.212 177.300 0.005 0.000 1.227 40 P CA 0.169 63.268 63.100 -0.002 0.000 0.788 40 P CB 0.303 31.998 31.700 -0.009 0.000 0.926 41 A N 2.447 125.274 122.820 0.012 0.000 2.511 41 A HA 0.291 4.610 4.320 -0.000 0.000 0.242 41 A C -1.919 175.678 177.584 0.022 0.000 1.069 41 A CA -0.889 51.161 52.037 0.022 0.000 0.763 41 A CB -1.608 17.406 19.000 0.023 0.000 1.001 41 A HN 0.395 nan 8.150 nan 0.000 0.498 42 P HA 0.177 nan 4.420 nan 0.000 0.262 42 P C -0.819 176.501 177.300 0.035 0.000 1.182 42 P CA 0.427 63.552 63.100 0.041 0.000 0.761 42 P CB 0.564 32.306 31.700 0.069 0.000 0.795 43 D N 1.345 121.762 120.400 0.028 0.000 2.714 43 D HA 0.473 5.113 4.640 -0.000 0.000 0.278 43 D C 0.672 176.997 176.300 0.043 0.000 1.102 43 D CA -0.948 53.071 54.000 0.032 0.000 1.108 43 D CB 0.108 40.923 40.800 0.024 0.000 1.444 43 D HN 0.109 nan 8.370 nan 0.000 0.568 44 A N -0.704 122.144 122.820 0.046 0.000 2.067 44 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 44 A C 1.739 179.375 177.584 0.087 0.000 1.158 44 A CA 0.855 52.928 52.037 0.061 0.000 0.661 44 A CB -0.525 18.507 19.000 0.054 0.000 0.801 44 A HN 0.453 nan 8.150 nan 0.000 0.452 45 R N -0.926 119.620 120.500 0.077 0.000 2.393 45 R HA 0.128 4.467 4.340 -0.000 0.000 0.244 45 R C 0.618 176.969 176.300 0.086 0.000 0.920 45 R CA -0.317 55.852 56.100 0.114 0.000 1.076 45 R CB 0.106 30.456 30.300 0.084 0.000 1.119 45 R HN 0.378 nan 8.270 nan 0.000 0.524 46 R N 1.611 122.121 120.500 0.017 0.000 2.489 46 R HA 0.146 4.486 4.340 -0.000 0.000 0.287 46 R C -0.915 175.294 176.300 -0.151 0.000 1.053 46 R CA 0.196 56.236 56.100 -0.101 0.000 1.036 46 R CB 0.913 31.135 30.300 -0.131 0.000 0.966 46 R HN -0.114 nan 8.270 nan 0.000 0.432 47 V N 5.976 125.702 119.914 -0.314 0.000 2.789 47 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 47 V C -1.680 174.150 176.094 -0.440 0.000 1.073 47 V CA -0.714 61.358 62.300 -0.379 0.000 0.921 47 V CB 1.755 33.115 31.823 -0.773 0.000 1.009 47 V HN 0.729 nan 8.190 nan 0.000 0.426 48 Y N 4.230 124.437 120.300 -0.156 0.000 2.341 48 Y HA 0.673 5.222 4.550 -0.000 0.000 0.337 48 Y C 0.111 175.966 175.900 -0.075 0.000 1.014 48 Y CA -0.738 57.310 58.100 -0.087 0.000 1.111 48 Y CB 2.089 40.510 38.460 -0.066 0.000 1.194 48 Y HN 0.387 nan 8.280 nan 0.000 0.462 49 V N 4.041 124.025 119.914 0.117 0.000 2.350 49 V HA 0.305 4.425 4.120 -0.000 0.000 0.285 49 V C -0.763 175.447 176.094 0.193 0.000 1.014 49 V CA -1.108 61.255 62.300 0.104 0.000 0.831 49 V CB 1.126 32.957 31.823 0.013 0.000 1.000 49 V HN 0.737 nan 8.190 nan 0.000 0.433 50 N N 2.852 121.632 118.700 0.133 0.000 2.479 50 N HA 0.371 5.111 4.740 -0.000 0.000 0.285 50 N C -0.691 174.873 175.510 0.090 0.000 1.075 50 N CA -0.387 52.733 53.050 0.116 0.000 0.967 50 N CB 1.121 39.656 38.487 0.080 0.000 1.137 50 N HN 0.674 nan 8.380 nan 0.000 0.472 51 D N 2.359 122.821 120.400 0.105 0.000 2.477 51 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 51 D C -2.099 174.199 176.300 -0.003 0.000 1.102 51 D CA -2.301 51.730 54.000 0.051 0.000 0.901 51 D CB 1.129 42.037 40.800 0.179 0.000 1.026 51 D HN 0.267 nan 8.370 nan 0.000 0.515 52 P HA 0.097 nan 4.420 nan 0.000 0.234 52 P C 0.185 177.428 177.300 -0.096 0.000 1.167 52 P CA 0.541 63.593 63.100 -0.080 0.000 0.763 52 P CB 0.064 31.689 31.700 -0.126 0.000 0.835 53 A N -0.222 122.498 122.820 -0.167 0.000 2.791 53 A HA -0.248 4.072 4.320 -0.000 0.000 0.292 53 A C 0.331 177.841 177.584 -0.123 0.000 1.487 53 A CA 0.922 52.895 52.037 -0.106 0.000 0.760 53 A CB -2.879 16.178 19.000 0.094 0.000 1.031 53 A HN 0.491 nan 8.150 nan 0.000 0.503 54 H N -2.936 116.017 119.070 -0.195 0.000 2.741 54 H HA -0.242 4.314 4.556 -0.000 0.000 0.305 54 H C 0.542 175.748 175.328 -0.204 0.000 1.169 54 H CA 1.664 57.505 56.048 -0.345 0.000 1.144 54 H CB -2.102 27.532 29.762 -0.213 0.000 1.397 54 H HN 1.647 nan 8.280 nan 0.000 0.409 55 F N -4.014 115.986 119.950 0.084 0.000 2.844 55 F HA -0.195 4.332 4.527 -0.000 0.000 0.288 55 F C 1.384 177.354 175.800 0.282 0.000 0.732 55 F CA -0.007 58.108 58.000 0.192 0.000 1.378 55 F CB -1.877 37.247 39.000 0.207 0.000 1.597 55 F HN 0.545 nan 8.300 nan 0.000 0.376 56 A N 0.319 123.322 122.820 0.305 0.000 2.425 56 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 56 A C 1.497 179.252 177.584 0.286 0.000 1.077 56 A CA 0.359 52.516 52.037 0.201 0.000 0.781 56 A CB 0.385 19.438 19.000 0.089 0.000 1.020 56 A HN 0.984 nan 8.150 nan 0.000 0.494 57 A N 1.145 124.042 122.820 0.128 0.000 2.015 57 A HA 0.292 4.612 4.320 -0.000 0.000 0.219 57 A C 1.054 178.763 177.584 0.208 0.000 1.163 57 A CA 1.750 53.848 52.037 0.100 0.000 0.646 57 A CB -0.942 18.032 19.000 -0.043 0.000 0.806 57 A HN 1.976 nan 8.150 nan 0.000 0.448 58 V N -3.230 116.777 119.914 0.155 0.000 2.914 58 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 58 V C -0.497 175.672 176.094 0.126 0.000 1.084 58 V CA 0.015 62.399 62.300 0.139 0.000 0.963 58 V CB 1.539 33.424 31.823 0.103 0.000 1.025 58 V HN 0.557 nan 8.190 nan 0.000 0.432 59 T N 1.015 115.629 114.554 0.099 0.000 2.812 59 T HA 0.757 5.107 4.350 -0.000 0.000 0.294 59 T C -0.935 173.781 174.700 0.027 0.000 1.159 59 T CA -0.776 61.370 62.100 0.077 0.000 1.008 59 T CB 2.137 71.038 68.868 0.056 0.000 1.289 59 T HN 0.886 nan 8.240 nan 0.000 0.514 60 Q N -0.006 119.791 119.800 -0.005 0.000 2.389 60 Q HA 0.513 4.853 4.340 -0.000 0.000 0.277 60 Q C -1.465 174.430 176.000 -0.175 0.000 1.082 60 Q CA -0.759 54.944 55.803 -0.167 0.000 0.810 60 Q CB 3.078 31.615 28.738 -0.334 0.000 1.374 60 Q HN 0.724 nan 8.270 nan 0.000 0.422 61 Q N 1.873 121.508 119.800 -0.275 0.000 2.337 61 Q HA 0.509 4.849 4.340 -0.000 0.000 0.266 61 Q C -1.596 174.188 176.000 -0.361 0.000 1.023 61 Q CA -0.531 55.184 55.803 -0.147 0.000 0.829 61 Q CB 1.004 29.717 28.738 -0.042 0.000 1.306 61 Q HN 0.495 nan 8.270 nan 0.000 0.449 62 F N 2.399 122.331 119.950 -0.031 0.000 2.427 62 F HA 0.371 4.898 4.527 -0.000 0.000 0.346 62 F C -0.290 175.446 175.800 -0.107 0.000 1.120 62 F CA -0.812 57.144 58.000 -0.073 0.000 1.033 62 F CB 1.634 40.576 39.000 -0.096 0.000 1.126 62 F HN 0.204 nan 8.300 nan 0.000 0.462 63 V N 5.483 125.381 119.914 -0.027 0.000 2.383 63 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 63 V C 0.095 176.070 176.094 -0.198 0.000 1.036 63 V CA -0.538 61.616 62.300 -0.244 0.000 0.889 63 V CB 0.906 32.584 31.823 -0.242 0.000 0.985 63 V HN 0.571 nan 8.190 nan 0.000 0.459 64 I N 3.298 123.701 120.570 -0.278 0.000 2.509 64 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 64 I C -0.489 175.523 176.117 -0.175 0.000 1.020 64 I CA -0.580 60.614 61.300 -0.177 0.000 1.088 64 I CB 2.267 40.178 38.000 -0.149 0.000 1.267 64 I HN 0.519 nan 8.210 nan 0.000 0.430 65 D N 4.517 124.856 120.400 -0.103 0.000 2.393 65 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 65 D C 1.104 177.394 176.300 -0.017 0.000 1.192 65 D CA -0.092 53.872 54.000 -0.061 0.000 0.882 65 D CB 1.522 42.297 40.800 -0.042 0.000 1.038 65 D HN 0.695 nan 8.370 nan 0.000 0.499 66 G N 3.444 112.263 108.800 0.032 0.000 2.443 66 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 66 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 66 G C 1.293 176.247 174.900 0.090 0.000 1.131 66 G CA 0.415 45.600 45.100 0.141 0.000 0.775 66 G HN 0.492 nan 8.290 nan 0.000 0.547 67 E N 1.250 121.478 120.200 0.048 0.000 2.028 67 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 67 E C 2.625 179.227 176.600 0.004 0.000 0.988 67 E CA 1.457 57.868 56.400 0.018 0.000 0.799 67 E CB -0.542 29.165 29.700 0.012 0.000 0.755 67 E HN 0.232 nan 8.360 nan 0.000 0.447 68 A N -0.396 122.423 122.820 -0.002 0.000 2.067 68 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 68 A C 1.644 179.218 177.584 -0.016 0.000 1.156 68 A CA 0.985 53.015 52.037 -0.012 0.000 0.683 68 A CB -0.764 18.227 19.000 -0.016 0.000 0.808 68 A HN 0.534 nan 8.150 nan 0.000 0.455 69 G N -0.597 108.196 108.800 -0.012 0.000 2.333 69 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.296 69 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.296 69 G C 0.011 174.885 174.900 -0.043 0.000 1.059 69 G CA 0.567 45.652 45.100 -0.025 0.000 1.050 69 G HN 0.833 nan 8.290 nan 0.000 0.508 70 R N -0.356 120.118 120.500 -0.043 0.000 2.628 70 R HA 0.555 4.895 4.340 -0.000 0.000 0.288 70 R C 0.053 176.323 176.300 -0.049 0.000 0.980 70 R CA -0.851 55.223 56.100 -0.044 0.000 0.891 70 R CB 1.696 31.976 30.300 -0.034 0.000 1.188 70 R HN 0.144 nan 8.270 nan 0.000 0.450 71 V N 6.842 126.734 119.914 -0.038 0.000 2.479 71 V HA 0.058 4.178 4.120 -0.000 0.000 0.281 71 V C 1.376 177.457 176.094 -0.022 0.000 1.031 71 V CA 0.255 62.547 62.300 -0.014 0.000 1.038 71 V CB 0.656 32.504 31.823 0.041 0.000 0.981 71 V HN 0.750 nan 8.190 nan 0.000 0.478 72 I N 1.704 122.248 120.570 -0.044 0.000 4.018 72 I HA 0.716 4.886 4.170 -0.000 0.000 0.337 72 I C 0.756 176.845 176.117 -0.047 0.000 1.327 72 I CA 0.263 61.535 61.300 -0.047 0.000 1.100 72 I CB 0.429 38.392 38.000 -0.062 0.000 1.025 72 I HN 0.670 nan 8.210 nan 0.000 0.396 73 G N 1.069 109.840 108.800 -0.049 0.000 2.313 73 G HA2 0.512 4.471 3.960 -0.000 0.000 0.296 73 G HA3 0.512 4.471 3.960 -0.000 0.000 0.296 73 G C -1.671 173.172 174.900 -0.094 0.000 1.356 73 G CA -0.803 44.259 45.100 -0.063 0.000 0.833 73 G HN 0.044 nan 8.290 nan 0.000 0.552 74 M N -0.070 119.442 119.600 -0.146 0.000 2.520 74 M HA 0.567 5.046 4.480 -0.000 0.000 0.280 74 M C -1.560 174.587 176.300 -0.256 0.000 1.232 74 M CA -0.759 54.390 55.300 -0.252 0.000 0.892 74 M CB 2.699 35.113 32.600 -0.310 0.000 1.728 74 M HN 0.371 nan 8.290 nan 0.000 0.475 75 I N 1.536 121.923 120.570 -0.305 0.000 2.534 75 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 75 I C -1.115 174.885 176.117 -0.195 0.000 1.077 75 I CA -0.553 60.545 61.300 -0.338 0.000 1.051 75 I CB 1.984 39.656 38.000 -0.547 0.000 1.234 75 I HN 0.578 nan 8.210 nan 0.000 0.425 76 D N 4.329 124.676 120.400 -0.087 0.000 2.302 76 D HA 0.580 5.219 4.640 -0.000 0.000 0.248 76 D C 0.379 176.781 176.300 0.170 0.000 1.094 76 D CA 0.353 54.362 54.000 0.016 0.000 0.897 76 D CB 2.173 42.998 40.800 0.042 0.000 1.200 76 D HN 0.780 nan 8.370 nan 0.000 0.429 77 G N -0.466 108.405 108.800 0.117 0.000 2.798 77 G HA2 0.601 4.560 3.960 -0.000 0.000 0.286 77 G HA3 0.601 4.560 3.960 -0.000 0.000 0.286 77 G C 0.119 175.057 174.900 0.063 0.000 1.389 77 G CA -0.452 44.689 45.100 0.067 0.000 0.894 77 G HN 0.446 nan 8.290 nan 0.000 0.488 78 G N -0.916 107.904 108.800 0.033 0.000 3.329 78 G HA2 0.428 4.387 3.960 -0.000 0.000 0.180 78 G HA3 0.428 4.387 3.960 -0.000 0.000 0.180 78 G C -0.741 174.266 174.900 0.178 0.000 1.640 78 G CA -0.470 44.710 45.100 0.133 0.000 1.018 78 G HN 0.526 nan 8.290 nan 0.000 0.581 79 F N 1.425 121.404 119.950 0.048 0.000 2.421 79 F HA 0.494 5.021 4.527 -0.000 0.000 0.358 79 F C 0.776 176.583 175.800 0.011 0.000 1.115 79 F CA -1.398 56.650 58.000 0.080 0.000 1.160 79 F CB -0.124 39.001 39.000 0.208 0.000 1.123 79 F HN 0.255 nan 8.300 nan 0.000 0.508 80 L N 5.925 126.960 121.223 -0.313 0.000 3.879 80 L HA -0.218 4.122 4.340 -0.000 0.000 0.481 80 L C -2.252 174.466 176.870 -0.254 0.000 1.232 80 L CA -0.447 54.173 54.840 -0.367 0.000 0.736 80 L CB -1.612 40.047 42.059 -0.666 0.000 1.511 80 L HN 0.427 nan 8.230 nan 0.000 0.830 81 P HA 0.162 nan 4.420 nan 0.000 0.274 81 P C -0.478 176.739 177.300 -0.137 0.000 1.246 81 P CA -0.221 62.742 63.100 -0.228 0.000 0.795 81 P CB 0.594 32.092 31.700 -0.336 0.000 1.006 82 N N 1.162 119.791 118.700 -0.118 0.000 2.469 82 N HA 0.320 5.060 4.740 -0.000 0.000 0.253 82 N C -2.422 173.089 175.510 0.002 0.000 0.970 82 N CA -1.550 51.468 53.050 -0.053 0.000 0.940 82 N CB 0.779 39.238 38.487 -0.047 0.000 1.128 82 N HN 0.330 nan 8.380 nan 0.000 0.503 83 P HA 0.178 nan 4.420 nan 0.000 0.284 83 P C -0.892 176.363 177.300 -0.075 0.000 1.253 83 P CA -0.441 62.664 63.100 0.008 0.000 0.800 83 P CB 1.377 33.068 31.700 -0.016 0.000 0.961 84 V N 0.759 120.629 119.914 -0.073 0.000 3.001 84 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 84 V C -0.834 175.134 176.094 -0.211 0.000 1.099 84 V CA -1.064 61.157 62.300 -0.130 0.000 0.989 84 V CB 2.204 34.000 31.823 -0.044 0.000 1.040 84 V HN 0.255 nan 8.190 nan 0.000 0.434 85 V N 2.045 121.801 119.914 -0.264 0.000 2.569 85 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 85 V C 0.606 176.499 176.094 -0.335 0.000 1.044 85 V CA -0.240 61.843 62.300 -0.363 0.000 0.874 85 V CB 1.554 33.136 31.823 -0.401 0.000 1.002 85 V HN 1.484 nan 8.190 nan 0.000 0.424 86 A N 2.558 125.036 122.820 -0.571 0.000 2.545 86 A HA 0.122 4.441 4.320 -0.000 0.000 0.253 86 A C 1.207 178.651 177.584 -0.235 0.000 1.074 86 A CA 0.080 51.782 52.037 -0.559 0.000 0.760 86 A CB -0.131 18.285 19.000 -0.974 0.000 1.005 86 A HN 0.899 nan 8.150 nan 0.000 0.506 87 D N 1.507 121.840 120.400 -0.112 0.000 2.190 87 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 87 D C 1.160 177.445 176.300 -0.024 0.000 0.992 87 D CA 1.921 55.901 54.000 -0.033 0.000 0.854 87 D CB 0.054 40.860 40.800 0.010 0.000 0.936 87 D HN 0.823 nan 8.370 nan 0.000 0.462 88 D N -1.397 118.982 120.400 -0.035 0.000 2.328 88 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 88 D C 1.452 177.751 176.300 -0.002 0.000 1.066 88 D CA 0.765 54.763 54.000 -0.003 0.000 0.861 88 D CB -0.206 40.608 40.800 0.023 0.000 0.912 88 D HN 0.174 nan 8.370 nan 0.000 0.521 89 G N 0.355 109.136 108.800 -0.031 0.000 2.162 89 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 89 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 89 G C 1.155 176.064 174.900 0.015 0.000 0.976 89 G CA 0.913 46.013 45.100 -0.001 0.000 0.655 89 G HN 0.642 nan 8.290 nan 0.000 0.533 90 S N -0.842 114.863 115.700 0.008 0.000 2.478 90 S HA 0.557 5.027 4.470 -0.000 0.000 0.222 90 S C 0.630 175.379 174.600 0.248 0.000 1.008 90 S CA 0.999 59.277 58.200 0.130 0.000 0.928 90 S CB -0.119 63.207 63.200 0.210 0.000 0.781 90 S HN 1.783 nan 8.310 nan 0.000 0.518 91 F N 0.128 120.108 119.950 0.050 0.000 2.713 91 F HA 0.789 5.315 4.527 -0.000 0.000 0.311 91 F C -1.353 174.466 175.800 0.033 0.000 1.141 91 F CA -1.999 56.032 58.000 0.051 0.000 0.939 91 F CB 0.977 39.999 39.000 0.038 0.000 1.325 91 F HN 0.092 nan 8.300 nan 0.000 0.453 92 I N 0.176 120.870 120.570 0.207 0.000 3.002 92 I HA 1.055 5.225 4.170 -0.000 0.000 0.310 92 I C -1.064 175.255 176.117 0.337 0.000 1.087 92 I CA -1.219 60.117 61.300 0.060 0.000 1.017 92 I CB 1.997 39.931 38.000 -0.111 0.000 1.226 92 I HN 1.124 nan 8.210 nan 0.000 0.443 93 A N 2.178 125.130 122.820 0.219 0.000 2.609 93 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 93 A C -1.448 176.238 177.584 0.170 0.000 1.096 93 A CA -0.553 51.613 52.037 0.215 0.000 0.684 93 A CB 1.550 20.700 19.000 0.250 0.000 1.282 93 A HN 1.121 nan 8.150 nan 0.000 0.412 94 H N -1.078 118.094 119.070 0.170 0.000 3.016 94 H HA 0.817 5.373 4.556 -0.000 0.000 0.362 94 H C -0.608 174.686 175.328 -0.057 0.000 1.233 94 H CA -0.729 55.352 56.048 0.055 0.000 1.124 94 H CB 1.917 31.720 29.762 0.067 0.000 1.850 94 H HN 1.022 nan 8.280 nan 0.000 0.549 95 A N 1.843 124.670 122.820 0.011 0.000 2.292 95 A HA 0.545 4.865 4.320 -0.000 0.000 0.319 95 A C -0.252 177.064 177.584 -0.447 0.000 1.206 95 A CA -0.220 51.676 52.037 -0.235 0.000 0.835 95 A CB 1.234 20.086 19.000 -0.247 0.000 1.164 95 A HN 0.681 nan 8.150 nan 0.000 0.505 96 S N 0.712 115.960 115.700 -0.754 0.000 2.651 96 S HA 0.856 5.326 4.470 -0.000 0.000 0.279 96 S C -0.796 173.324 174.600 -0.799 0.000 1.148 96 S CA -0.337 57.353 58.200 -0.850 0.000 0.837 96 S CB 1.844 64.389 63.200 -1.092 0.000 1.138 96 S HN 0.832 nan 8.310 nan 0.000 0.478 97 T N 1.687 116.023 114.554 -0.363 0.000 2.991 97 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 97 T C -0.787 173.905 174.700 -0.013 0.000 1.015 97 T CA -0.490 61.512 62.100 -0.164 0.000 1.007 97 T CB 1.160 69.992 68.868 -0.060 0.000 1.034 97 T HN 1.039 nan 8.240 nan 0.000 0.446 98 V N 0.344 120.201 119.914 -0.096 0.000 3.126 98 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 98 V C -1.558 174.232 176.094 -0.506 0.000 1.138 98 V CA -1.152 61.092 62.300 -0.094 0.000 1.034 98 V CB 1.857 33.718 31.823 0.063 0.000 1.075 98 V HN 0.725 nan 8.190 nan 0.000 0.442 99 F N -0.077 119.889 119.950 0.026 0.000 2.588 99 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 99 F C 1.404 177.197 175.800 -0.011 0.000 1.069 99 F CA -0.089 57.908 58.000 -0.004 0.000 0.931 99 F CB 2.498 41.477 39.000 -0.035 0.000 1.260 99 F HN 0.666 nan 8.300 nan 0.000 0.465 100 S N 0.204 115.994 115.700 0.149 0.000 2.453 100 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 100 S C 0.814 175.455 174.600 0.068 0.000 1.005 100 S CA 0.634 58.877 58.200 0.072 0.000 0.949 100 S CB -0.092 63.132 63.200 0.040 0.000 0.774 100 S HN 0.481 nan 8.310 nan 0.000 0.510 101 R N 1.092 121.644 120.500 0.086 0.000 2.681 101 R HA 0.410 4.749 4.340 -0.000 0.000 0.277 101 R C 0.108 176.422 176.300 0.023 0.000 1.563 101 R CA -0.288 55.834 56.100 0.038 0.000 1.673 101 R CB -0.334 29.974 30.300 0.013 0.000 1.258 101 R HN 0.267 nan 8.270 nan 0.000 0.650 102 I N -0.695 119.905 120.570 0.051 0.000 4.828 102 I HA -0.435 3.734 4.170 -0.000 0.000 0.040 102 I C 1.000 177.106 176.117 -0.017 0.000 0.633 102 I CA 2.343 63.658 61.300 0.025 0.000 0.495 102 I CB -1.846 36.139 38.000 -0.024 0.000 0.501 102 I HN 0.398 nan 8.210 nan 0.000 0.152 103 A N 2.435 125.142 122.820 -0.189 0.000 2.585 103 A HA 0.484 4.804 4.320 -0.000 0.000 0.266 103 A C 0.706 177.876 177.584 -0.691 0.000 1.178 103 A CA 0.530 52.239 52.037 -0.547 0.000 0.966 103 A CB 0.204 18.927 19.000 -0.463 0.000 1.170 103 A HN 0.713 nan 8.150 nan 0.000 0.558 104 R N -2.978 117.334 120.500 -0.313 0.000 2.846 104 R HA 0.792 5.132 4.340 -0.000 0.000 0.263 104 R C 0.561 176.884 176.300 0.039 0.000 1.080 104 R CA -0.265 55.726 56.100 -0.182 0.000 0.961 104 R CB 0.113 30.332 30.300 -0.134 0.000 1.231 104 R HN 1.208 nan 8.270 nan 0.000 0.465 105 G N 0.475 109.312 108.800 0.062 0.000 2.568 105 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.222 105 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.222 105 G C -0.968 174.026 174.900 0.156 0.000 1.321 105 G CA 0.096 45.250 45.100 0.089 0.000 0.893 105 G HN 0.936 nan 8.290 nan 0.000 0.569 106 E N 0.400 120.662 120.200 0.104 0.000 2.376 106 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 106 E C 0.802 177.421 176.600 0.033 0.000 1.009 106 E CA -0.288 56.150 56.400 0.063 0.000 0.902 106 E CB 0.336 30.045 29.700 0.015 0.000 0.972 106 E HN 0.597 nan 8.360 nan 0.000 0.439 107 R N 3.051 123.533 120.500 -0.029 0.000 2.297 107 R HA 0.240 4.580 4.340 -0.000 0.000 0.308 107 R C -1.144 175.011 176.300 -0.241 0.000 1.029 107 R CA -0.234 55.685 56.100 -0.302 0.000 0.929 107 R CB 1.170 31.341 30.300 -0.214 0.000 1.046 107 R HN 0.418 nan 8.270 nan 0.000 0.461 108 T N 3.773 118.153 114.554 -0.289 0.000 2.809 108 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 108 T C -1.283 173.382 174.700 -0.059 0.000 0.992 108 T CA -0.787 61.236 62.100 -0.128 0.000 0.957 108 T CB 1.377 70.199 68.868 -0.077 0.000 0.942 108 T HN 0.509 nan 8.240 nan 0.000 0.439 109 D N 2.468 122.821 120.400 -0.078 0.000 2.163 109 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 109 D C -0.574 175.699 176.300 -0.046 0.000 1.035 109 D CA 0.005 53.916 54.000 -0.148 0.000 0.872 109 D CB 1.191 41.843 40.800 -0.247 0.000 1.183 109 D HN 0.618 nan 8.370 nan 0.000 0.445 110 Y N -1.858 118.321 120.300 -0.202 0.000 2.641 110 Y HA 0.606 5.155 4.550 -0.000 0.000 0.333 110 Y C -1.729 174.105 175.900 -0.109 0.000 1.174 110 Y CA -1.293 56.722 58.100 -0.142 0.000 1.057 110 Y CB 0.539 38.940 38.460 -0.097 0.000 1.322 110 Y HN 0.085 nan 8.280 nan 0.000 0.457 111 V N 2.189 122.114 119.914 0.017 0.000 2.513 111 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 111 V C -0.590 175.574 176.094 0.117 0.000 1.035 111 V CA -0.701 61.612 62.300 0.021 0.000 0.889 111 V CB 1.568 33.404 31.823 0.021 0.000 0.988 111 V HN 0.827 nan 8.190 nan 0.000 0.440 112 E N 2.590 122.848 120.200 0.097 0.000 2.212 112 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 112 E C -1.467 174.865 176.600 -0.448 0.000 0.902 112 E CA -0.653 55.620 56.400 -0.212 0.000 0.779 112 E CB 2.679 32.155 29.700 -0.373 0.000 1.172 112 E HN 0.425 nan 8.360 nan 0.000 0.409 113 V N 3.395 123.003 119.914 -0.510 0.000 2.513 113 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 113 V C -0.820 174.956 176.094 -0.530 0.000 1.035 113 V CA -0.633 61.452 62.300 -0.357 0.000 0.889 113 V CB 0.680 32.359 31.823 -0.240 0.000 0.988 113 V HN 0.505 nan 8.190 nan 0.000 0.440 114 F N 1.276 121.248 119.950 0.036 0.000 2.532 114 F HA 0.393 4.920 4.527 -0.000 0.000 0.321 114 F C 0.387 176.235 175.800 0.080 0.000 1.089 114 F CA -0.860 57.156 58.000 0.025 0.000 0.926 114 F CB 1.267 40.258 39.000 -0.016 0.000 1.168 114 F HN 0.442 nan 8.300 nan 0.000 0.459 115 D N 4.527 125.068 120.400 0.235 0.000 2.450 115 D HA 0.045 4.685 4.640 -0.000 0.000 0.247 115 D C -1.657 174.751 176.300 0.179 0.000 1.162 115 D CA -1.165 52.941 54.000 0.178 0.000 0.879 115 D CB 1.543 42.416 40.800 0.121 0.000 1.163 115 D HN 0.216 nan 8.370 nan 0.000 0.472 116 P HA -0.068 nan 4.420 nan 0.000 0.245 116 P C 1.134 178.493 177.300 0.099 0.000 1.212 116 P CA 0.354 63.540 63.100 0.143 0.000 0.774 116 P CB 0.313 32.097 31.700 0.141 0.000 0.999 117 V N -1.859 118.104 119.914 0.082 0.000 3.013 117 V HA 0.045 4.165 4.120 -0.000 0.000 0.238 117 V C 2.232 178.354 176.094 0.045 0.000 1.161 117 V CA 1.594 63.926 62.300 0.053 0.000 1.170 117 V CB -0.915 30.934 31.823 0.044 0.000 0.917 117 V HN 0.127 nan 8.190 nan 0.000 0.478 118 T N -1.573 113.015 114.554 0.057 0.000 3.023 118 T HA 0.132 4.482 4.350 -0.000 0.000 0.266 118 T C 1.376 176.110 174.700 0.057 0.000 1.093 118 T CA 0.972 63.102 62.100 0.050 0.000 1.129 118 T CB -0.489 68.410 68.868 0.053 0.000 0.899 118 T HN 0.721 nan 8.240 nan 0.000 0.491 119 L N -0.748 120.524 121.223 0.080 0.000 4.625 119 L HA -0.137 4.203 4.340 -0.000 0.000 0.428 119 L C -0.011 176.962 176.870 0.171 0.000 1.129 119 L CA -0.002 54.886 54.840 0.080 0.000 0.978 119 L CB -2.122 39.925 42.059 -0.019 0.000 2.043 119 L HN 0.406 nan 8.230 nan 0.000 0.847 120 L N 1.823 123.149 121.223 0.173 0.000 2.395 120 L HA 0.366 4.706 4.340 -0.000 0.000 0.269 120 L C -1.507 175.500 176.870 0.228 0.000 1.133 120 L CA -1.588 53.360 54.840 0.180 0.000 0.812 120 L CB 0.463 42.578 42.059 0.093 0.000 1.125 120 L HN -0.196 nan 8.230 nan 0.000 0.452 121 P HA 0.068 nan 4.420 nan 0.000 0.276 121 P C 0.054 177.293 177.300 -0.102 0.000 1.235 121 P CA -0.236 62.791 63.100 -0.121 0.000 0.772 121 P CB 1.044 32.664 31.700 -0.133 0.000 0.871 122 T N -0.354 114.107 114.554 -0.155 0.000 2.985 122 T HA 0.516 4.866 4.350 -0.000 0.000 0.254 122 T C 0.530 175.157 174.700 -0.122 0.000 1.021 122 T CA -0.094 61.947 62.100 -0.098 0.000 0.957 122 T CB 0.270 69.098 68.868 -0.066 0.000 1.047 122 T HN 0.534 nan 8.240 nan 0.000 0.511 123 A N 0.776 123.491 122.820 -0.176 0.000 2.549 123 A HA 0.673 4.992 4.320 -0.000 0.000 0.297 123 A C -1.963 175.533 177.584 -0.147 0.000 1.061 123 A CA -0.644 51.310 52.037 -0.139 0.000 0.690 123 A CB 1.789 20.710 19.000 -0.131 0.000 1.287 123 A HN 0.159 nan 8.150 nan 0.000 0.402 124 D N 1.941 122.291 120.400 -0.083 0.000 2.476 124 D HA 0.519 5.159 4.640 -0.000 0.000 0.251 124 D C -1.539 174.759 176.300 -0.004 0.000 1.291 124 D CA 0.037 54.012 54.000 -0.042 0.000 0.939 124 D CB 0.894 41.646 40.800 -0.078 0.000 1.221 124 D HN 0.416 nan 8.370 nan 0.000 0.567 125 I N 2.863 123.463 120.570 0.049 0.000 2.439 125 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 125 I C 0.347 176.514 176.117 0.083 0.000 1.023 125 I CA -0.795 60.541 61.300 0.060 0.000 1.100 125 I CB 2.033 40.076 38.000 0.071 0.000 1.238 125 I HN 0.243 nan 8.210 nan 0.000 0.445 126 E N 6.898 127.128 120.200 0.050 0.000 2.373 126 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 126 E C -1.190 175.375 176.600 -0.059 0.000 1.032 126 E CA -0.459 55.950 56.400 0.015 0.000 0.889 126 E CB 0.902 30.590 29.700 -0.020 0.000 0.984 126 E HN 0.510 nan 8.360 nan 0.000 0.425 127 L N 7.168 128.298 121.223 -0.156 0.000 2.265 127 L HA 0.419 4.758 4.340 -0.000 0.000 0.289 127 L C -1.972 174.665 176.870 -0.388 0.000 1.033 127 L CA -2.293 52.321 54.840 -0.376 0.000 0.814 127 L CB 1.103 42.941 42.059 -0.368 0.000 1.203 127 L HN 0.490 nan 8.230 nan 0.000 0.423 128 P HA 0.064 nan 4.420 nan 0.000 0.271 128 P C -0.570 176.595 177.300 -0.225 0.000 1.218 128 P CA 0.039 62.956 63.100 -0.305 0.000 0.780 128 P CB 0.693 32.226 31.700 -0.278 0.000 0.901 129 D N 0.675 120.997 120.400 -0.129 0.000 2.870 129 D HA -0.198 4.442 4.640 -0.000 0.000 0.228 129 D C 0.316 176.576 176.300 -0.067 0.000 1.147 129 D CA 1.460 55.412 54.000 -0.079 0.000 0.757 129 D CB -2.146 38.618 40.800 -0.060 0.000 1.091 129 D HN 0.733 nan 8.370 nan 0.000 0.429 130 A N -1.119 121.648 122.820 -0.089 0.000 2.466 130 A HA -0.168 4.152 4.320 -0.000 0.000 0.295 130 A C -0.818 176.751 177.584 -0.026 0.000 1.465 130 A CA 0.994 52.991 52.037 -0.067 0.000 0.744 130 A CB -0.934 18.049 19.000 -0.028 0.000 1.098 130 A HN 0.347 nan 8.150 nan 0.000 0.402 131 P HA 0.033 nan 4.420 nan 0.000 0.261 131 P C 0.444 177.848 177.300 0.173 0.000 1.268 131 P CA 0.175 63.332 63.100 0.095 0.000 0.833 131 P CB 0.182 32.005 31.700 0.205 0.000 1.231 132 R N 0.195 120.709 120.500 0.023 0.000 2.590 132 R HA 0.181 4.520 4.340 -0.000 0.000 0.274 132 R C 0.045 176.471 176.300 0.209 0.000 1.061 132 R CA -0.434 55.697 56.100 0.051 0.000 1.081 132 R CB 0.085 30.300 30.300 -0.142 0.000 0.984 132 R HN 0.017 nan 8.270 nan 0.000 0.448 133 F N 4.166 124.168 119.950 0.086 0.000 2.444 133 F HA 0.184 4.711 4.527 -0.000 0.000 0.360 133 F C -0.399 175.395 175.800 -0.011 0.000 1.106 133 F CA -1.168 56.891 58.000 0.097 0.000 1.170 133 F CB 0.192 39.320 39.000 0.214 0.000 1.113 133 F HN 0.288 nan 8.300 nan 0.000 0.521 134 L N 8.017 129.291 121.223 0.084 0.000 2.268 134 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 134 L C -0.368 176.184 176.870 -0.529 0.000 1.064 134 L CA -0.602 54.098 54.840 -0.234 0.000 0.824 134 L CB 0.912 42.956 42.059 -0.025 0.000 1.202 134 L HN 0.464 nan 8.230 nan 0.000 0.433 135 V N 2.364 121.847 119.914 -0.718 0.000 3.120 135 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 135 V C 0.235 176.043 176.094 -0.477 0.000 1.238 135 V CA -0.433 61.386 62.300 -0.801 0.000 1.008 135 V CB 2.314 33.227 31.823 -1.516 0.000 1.064 135 V HN 0.691 nan 8.190 nan 0.000 0.434 136 G N 2.405 111.127 108.800 -0.129 0.000 2.474 136 G HA2 0.322 4.282 3.960 -0.000 0.000 0.233 136 G HA3 0.322 4.282 3.960 -0.000 0.000 0.233 136 G C 0.097 175.084 174.900 0.145 0.000 1.278 136 G CA 0.404 45.666 45.100 0.270 0.000 0.861 136 G HN 0.973 nan 8.290 nan 0.000 0.567 137 T N 2.572 117.373 114.554 0.412 0.000 2.752 137 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 137 T C -0.799 174.208 174.700 0.512 0.000 0.923 137 T CA 0.405 62.663 62.100 0.262 0.000 1.112 137 T CB 0.101 69.097 68.868 0.215 0.000 0.884 137 T HN 0.296 nan 8.240 nan 0.000 0.525 138 Y N 3.970 124.289 120.300 0.032 0.000 2.356 138 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 138 Y C -1.765 174.071 175.900 -0.106 0.000 0.958 138 Y CA -3.652 54.334 58.100 -0.191 0.000 1.196 138 Y CB 0.797 39.117 38.460 -0.234 0.000 1.137 138 Y HN 0.455 nan 8.280 nan 0.000 0.485 139 P HA -0.215 nan 4.420 nan 0.000 0.217 139 P C 0.533 177.567 177.300 -0.444 0.000 1.158 139 P CA 2.139 65.080 63.100 -0.265 0.000 0.887 139 P CB 0.095 31.570 31.700 -0.373 0.000 0.792 140 W N -2.254 119.124 121.300 0.130 0.000 3.438 140 W HA 0.192 4.852 4.660 -0.000 0.000 0.322 140 W C 1.522 178.034 176.519 -0.012 0.000 1.261 140 W CA -0.203 57.169 57.345 0.045 0.000 1.788 140 W CB -0.500 28.937 29.460 -0.038 0.000 1.065 140 W HN -0.101 nan 8.180 nan 0.000 0.715 141 M N -0.433 119.240 119.600 0.122 0.000 2.556 141 M HA 0.148 4.628 4.480 -0.000 0.000 0.245 141 M C 0.015 176.398 176.300 0.137 0.000 1.128 141 M CA 1.031 56.397 55.300 0.109 0.000 1.069 141 M CB -0.541 32.137 32.600 0.130 0.000 1.469 141 M HN -0.336 nan 8.290 nan 0.000 0.494 142 T N 0.108 114.706 114.554 0.073 0.000 3.237 142 T HA 0.441 4.791 4.350 -0.000 0.000 0.319 142 T C -0.818 173.903 174.700 0.036 0.000 1.037 142 T CA -0.430 61.724 62.100 0.091 0.000 1.048 142 T CB 2.082 70.999 68.868 0.082 0.000 1.081 142 T HN -0.046 nan 8.240 nan 0.000 0.455 143 S N 2.479 118.237 115.700 0.097 0.000 2.536 143 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 143 S C -0.781 173.936 174.600 0.195 0.000 1.134 143 S CA -0.812 57.493 58.200 0.176 0.000 0.897 143 S CB 1.236 64.633 63.200 0.327 0.000 1.094 143 S HN 0.544 nan 8.310 nan 0.000 0.473 144 L N 2.761 124.123 121.223 0.233 0.000 2.350 144 L HA 0.412 4.751 4.340 -0.000 0.000 0.275 144 L C 1.077 178.116 176.870 0.282 0.000 1.099 144 L CA -0.635 54.350 54.840 0.241 0.000 0.808 144 L CB 0.975 43.161 42.059 0.213 0.000 1.149 144 L HN 0.788 nan 8.230 nan 0.000 0.442 145 T N -0.686 114.026 114.554 0.262 0.000 2.900 145 T HA 0.106 4.456 4.350 -0.000 0.000 0.307 145 T C -1.652 173.187 174.700 0.232 0.000 1.065 145 T CA -1.385 60.875 62.100 0.267 0.000 1.105 145 T CB 0.622 69.643 68.868 0.255 0.000 0.979 145 T HN 0.456 nan 8.240 nan 0.000 0.544 146 P HA -0.099 nan 4.420 nan 0.000 0.221 146 P C 0.879 178.262 177.300 0.139 0.000 1.145 146 P CA 1.139 64.338 63.100 0.165 0.000 0.795 146 P CB -0.053 31.734 31.700 0.145 0.000 0.775 147 D N -1.489 118.996 120.400 0.143 0.000 2.349 147 D HA 0.064 4.704 4.640 -0.000 0.000 0.215 147 D C 1.451 177.850 176.300 0.165 0.000 1.016 147 D CA 0.632 54.709 54.000 0.128 0.000 0.870 147 D CB -1.048 39.814 40.800 0.103 0.000 0.917 147 D HN 0.214 nan 8.370 nan 0.000 0.524 148 G N 0.849 109.777 108.800 0.214 0.000 2.153 148 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 148 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 148 G C 0.938 176.005 174.900 0.278 0.000 0.994 148 G CA 0.588 45.891 45.100 0.339 0.000 0.698 148 G HN 0.467 nan 8.290 nan 0.000 0.521 149 K N -0.807 119.698 120.400 0.176 0.000 2.348 149 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 149 K C 0.455 177.113 176.600 0.096 0.000 1.052 149 K CA 0.848 57.193 56.287 0.096 0.000 1.004 149 K CB 0.634 33.184 32.500 0.082 0.000 0.873 149 K HN 0.319 nan 8.250 nan 0.000 0.523 150 T N 1.217 115.862 114.554 0.153 0.000 2.886 150 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 150 T C -1.349 173.453 174.700 0.171 0.000 1.012 150 T CA -0.611 61.582 62.100 0.155 0.000 0.982 150 T CB 2.068 71.065 68.868 0.214 0.000 1.018 150 T HN 0.009 nan 8.240 nan 0.000 0.451 151 L N 4.133 125.443 121.223 0.144 0.000 2.307 151 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 151 L C -1.491 175.450 176.870 0.118 0.000 1.023 151 L CA -0.842 54.094 54.840 0.159 0.000 0.810 151 L CB 0.696 42.862 42.059 0.178 0.000 1.231 151 L HN 0.567 nan 8.230 nan 0.000 0.423 152 L N 5.708 126.968 121.223 0.062 0.000 2.322 152 L HA 0.577 4.916 4.340 -0.000 0.000 0.281 152 L C -0.856 176.010 176.870 -0.006 0.000 1.014 152 L CA -0.620 54.147 54.840 -0.121 0.000 0.815 152 L CB 1.509 43.371 42.059 -0.328 0.000 1.247 152 L HN 0.569 nan 8.230 nan 0.000 0.421 153 F N 1.095 121.000 119.950 -0.075 0.000 2.588 153 F HA 0.553 5.080 4.527 -0.000 0.000 0.314 153 F C -1.112 174.712 175.800 0.039 0.000 1.069 153 F CA -1.291 56.709 58.000 0.001 0.000 0.931 153 F CB 1.013 40.027 39.000 0.023 0.000 1.260 153 F HN 0.260 nan 8.300 nan 0.000 0.465 154 Y N 2.662 123.038 120.300 0.127 0.000 2.304 154 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 154 Y C -0.309 175.723 175.900 0.221 0.000 1.123 154 Y CA -0.357 57.786 58.100 0.071 0.000 1.218 154 Y CB 1.101 39.638 38.460 0.128 0.000 1.207 154 Y HN 0.847 nan 8.280 nan 0.000 0.495 155 Q N 5.606 125.055 119.800 -0.585 0.000 2.316 155 Q HA 0.211 4.551 4.340 -0.000 0.000 0.264 155 Q C -0.808 174.578 176.000 -1.024 0.000 0.987 155 Q CA -0.538 54.982 55.803 -0.472 0.000 0.852 155 Q CB 1.071 29.667 28.738 -0.238 0.000 1.287 155 Q HN 0.884 nan 8.270 nan 0.000 0.448 156 F N 2.238 121.691 119.950 -0.828 0.000 2.317 156 F HA 0.299 4.825 4.527 -0.000 0.000 0.290 156 F C 0.274 175.867 175.800 -0.344 0.000 1.075 156 F CA 0.373 57.931 58.000 -0.737 0.000 1.380 156 F CB 0.847 39.141 39.000 -1.176 0.000 1.093 156 F HN 0.443 nan 8.300 nan 0.000 0.524 157 S N 0.822 116.365 115.700 -0.263 0.000 2.614 157 S HA 0.474 4.944 4.470 -0.000 0.000 0.288 157 S C -2.187 172.347 174.600 -0.110 0.000 1.137 157 S CA -1.151 56.907 58.200 -0.237 0.000 0.992 157 S CB 1.621 64.795 63.200 -0.044 0.000 1.026 157 S HN 0.072 nan 8.310 nan 0.000 0.486 158 P HA 0.414 nan 4.420 nan 0.000 0.252 158 P C -0.158 177.027 177.300 -0.191 0.000 1.211 158 P CA 0.094 63.118 63.100 -0.128 0.000 0.824 158 P CB 0.481 32.136 31.700 -0.075 0.000 1.077 159 A N 0.689 123.378 122.820 -0.218 0.000 2.606 159 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 159 A C -3.059 174.357 177.584 -0.279 0.000 1.082 159 A CA -1.734 50.170 52.037 -0.223 0.000 0.685 159 A CB 0.955 19.871 19.000 -0.141 0.000 1.284 159 A HN -0.220 nan 8.150 nan 0.000 0.408 160 P HA 0.467 nan 4.420 nan 0.000 0.271 160 P C -0.378 176.775 177.300 -0.246 0.000 1.220 160 P CA 0.425 63.352 63.100 -0.289 0.000 0.768 160 P CB 1.277 32.887 31.700 -0.150 0.000 0.848 161 A N 2.756 125.361 122.820 -0.358 0.000 2.601 161 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 161 A C -1.598 175.818 177.584 -0.280 0.000 1.075 161 A CA -0.546 51.349 52.037 -0.236 0.000 0.671 161 A CB 1.369 20.248 19.000 -0.201 0.000 1.277 161 A HN 0.269 nan 8.150 nan 0.000 0.417 162 V N 0.772 120.546 119.914 -0.234 0.000 2.531 162 V HA 0.666 4.786 4.120 -0.000 0.000 0.301 162 V C 0.728 176.493 176.094 -0.548 0.000 1.034 162 V CA 0.002 62.078 62.300 -0.374 0.000 0.865 162 V CB 1.783 33.431 31.823 -0.292 0.000 0.995 162 V HN 1.441 nan 8.190 nan 0.000 0.424 163 G N 3.205 111.380 108.800 -1.040 0.000 2.395 163 G HA2 0.542 4.502 3.960 -0.000 0.000 0.283 163 G HA3 0.542 4.502 3.960 -0.000 0.000 0.283 163 G C -0.832 173.697 174.900 -0.619 0.000 1.178 163 G CA -0.313 44.178 45.100 -1.015 0.000 0.837 163 G HN 0.566 nan 8.290 nan 0.000 0.518 164 V N 2.462 122.151 119.914 -0.375 0.000 2.350 164 V HA 0.349 4.469 4.120 -0.000 0.000 0.285 164 V C -0.258 175.714 176.094 -0.202 0.000 1.014 164 V CA -0.612 61.500 62.300 -0.313 0.000 0.831 164 V CB 1.392 32.988 31.823 -0.378 0.000 1.000 164 V HN 0.517 nan 8.190 nan 0.000 0.433 165 V N 3.481 123.401 119.914 0.010 0.000 2.409 165 V HA 0.371 4.490 4.120 -0.000 0.000 0.291 165 V C -0.260 175.865 176.094 0.052 0.000 1.020 165 V CA -0.610 61.743 62.300 0.089 0.000 0.848 165 V CB 1.929 33.895 31.823 0.237 0.000 0.990 165 V HN 0.885 nan 8.190 nan 0.000 0.430 166 D N 4.387 124.799 120.400 0.020 0.000 2.393 166 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 166 D C 0.963 177.265 176.300 0.003 0.000 1.192 166 D CA -0.022 53.989 54.000 0.018 0.000 0.882 166 D CB 0.949 41.751 40.800 0.003 0.000 1.038 166 D HN 0.452 nan 8.370 nan 0.000 0.499 167 L N 2.629 123.843 121.223 -0.014 0.000 2.156 167 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 167 L C 2.182 178.983 176.870 -0.116 0.000 1.095 167 L CA 0.719 55.505 54.840 -0.092 0.000 0.770 167 L CB -0.203 41.753 42.059 -0.171 0.000 0.914 167 L HN 0.498 nan 8.230 nan 0.000 0.439 168 E N 0.736 120.893 120.200 -0.072 0.000 2.028 168 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 168 E C 2.028 178.602 176.600 -0.043 0.000 0.988 168 E CA 1.217 57.581 56.400 -0.060 0.000 0.799 168 E CB -0.138 29.547 29.700 -0.025 0.000 0.755 168 E HN 0.377 nan 8.360 nan 0.000 0.447 169 G N 0.016 108.801 108.800 -0.025 0.000 2.920 169 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 169 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 169 G C -0.185 174.705 174.900 -0.017 0.000 1.159 169 G CA 0.095 45.185 45.100 -0.017 0.000 0.784 169 G HN 0.229 nan 8.290 nan 0.000 0.535 170 K N -1.021 119.362 120.400 -0.027 0.000 3.419 170 K HA -0.095 4.225 4.320 -0.000 0.000 0.272 170 K C -0.084 176.524 176.600 0.014 0.000 0.973 170 K CA 0.284 56.558 56.287 -0.021 0.000 0.749 170 K CB -1.710 30.769 32.500 -0.035 0.000 1.403 170 K HN 0.652 nan 8.250 nan 0.000 0.456 171 A N 0.810 123.650 122.820 0.034 0.000 2.574 171 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 171 A C -1.061 176.585 177.584 0.104 0.000 1.062 171 A CA -0.882 51.197 52.037 0.070 0.000 0.686 171 A CB 0.836 19.861 19.000 0.043 0.000 1.285 171 A HN 0.277 nan 8.150 nan 0.000 0.403 172 F N 2.148 122.119 119.950 0.036 0.000 2.484 172 F HA 0.461 4.988 4.527 -0.000 0.000 0.360 172 F C 0.892 176.720 175.800 0.046 0.000 1.101 172 F CA 0.143 58.178 58.000 0.058 0.000 1.251 172 F CB 0.863 39.902 39.000 0.064 0.000 1.132 172 F HN 0.566 nan 8.300 nan 0.000 0.570 173 K N 5.055 124.917 120.400 -0.896 0.000 2.218 173 K HA 0.228 4.547 4.320 -0.000 0.000 0.214 173 K C -0.072 176.039 176.600 -0.814 0.000 1.033 173 K CA 0.664 56.592 56.287 -0.598 0.000 0.949 173 K CB -0.121 32.190 32.500 -0.315 0.000 0.993 173 K HN 0.828 nan 8.250 nan 0.000 0.464 174 R N -1.136 118.750 120.500 -1.024 0.000 2.752 174 R HA 0.382 4.721 4.340 -0.000 0.000 0.277 174 R C -1.065 175.076 176.300 -0.266 0.000 1.024 174 R CA -0.793 55.004 56.100 -0.505 0.000 0.866 174 R CB 0.369 30.556 30.300 -0.188 0.000 1.278 174 R HN -0.196 nan 8.270 nan 0.000 0.473 175 M N 2.034 121.653 119.600 0.031 0.000 2.264 175 M HA 0.399 4.879 4.480 -0.000 0.000 0.352 175 M C -0.583 175.667 176.300 -0.084 0.000 1.173 175 M CA -0.754 54.538 55.300 -0.013 0.000 1.075 175 M CB 0.937 33.571 32.600 0.057 0.000 1.621 175 M HN 0.514 nan 8.290 nan 0.000 0.457 176 L N 3.388 124.529 121.223 -0.136 0.000 2.264 176 L HA 0.298 4.637 4.340 -0.000 0.000 0.289 176 L C 0.044 176.876 176.870 -0.064 0.000 1.044 176 L CA -0.807 53.981 54.840 -0.088 0.000 0.807 176 L CB 0.741 42.749 42.059 -0.085 0.000 1.192 176 L HN 0.500 nan 8.230 nan 0.000 0.425 177 D N 3.164 123.537 120.400 -0.045 0.000 2.425 177 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 177 D C 0.013 176.298 176.300 -0.026 0.000 1.147 177 D CA 0.279 54.253 54.000 -0.043 0.000 0.879 177 D CB 1.729 42.508 40.800 -0.035 0.000 1.179 177 D HN 0.272 nan 8.370 nan 0.000 0.456 178 V N 0.022 119.922 119.914 -0.022 0.000 3.160 178 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 178 V C -2.755 173.339 176.094 0.001 0.000 1.181 178 V CA -1.965 60.337 62.300 0.004 0.000 1.047 178 V CB 1.795 33.658 31.823 0.067 0.000 1.068 178 V HN 0.262 nan 8.190 nan 0.000 0.441 179 P HA 0.339 nan 4.420 nan 0.000 0.302 179 P C -0.757 176.542 177.300 -0.002 0.000 1.307 179 P CA -0.372 62.752 63.100 0.040 0.000 0.754 179 P CB 0.294 32.081 31.700 0.143 0.000 1.298 180 D N -0.100 120.302 120.400 0.002 0.000 2.598 180 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 180 D C -0.186 176.051 176.300 -0.105 0.000 1.127 180 D CA 0.532 54.505 54.000 -0.044 0.000 1.126 180 D CB -0.899 39.937 40.800 0.060 0.000 1.124 180 D HN 0.201 nan 8.370 nan 0.000 0.485 181 c N 0.752 119.164 118.600 -0.314 0.000 2.973 181 c HA 0.662 5.232 4.570 -0.000 0.000 0.329 181 c C -0.575 173.035 174.090 -0.800 0.000 1.327 181 c CA -0.898 55.271 56.329 -0.268 0.000 1.632 181 c CB 1.204 43.743 42.510 0.048 0.000 2.098 181 c HN 0.407 nan 8.230 nan 0.000 0.469 182 Y N -1.222 119.115 120.300 0.062 0.000 2.519 182 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 182 Y C -0.240 175.713 175.900 0.089 0.000 1.089 182 Y CA -0.219 57.749 58.100 -0.220 0.000 1.025 182 Y CB 0.854 39.350 38.460 0.059 0.000 1.318 182 Y HN 0.999 nan 8.280 nan 0.000 0.452 183 H N 0.634 119.639 119.070 -0.109 0.000 4.850 183 H HA -0.044 4.512 4.556 -0.000 0.000 0.264 183 H C -1.652 173.495 175.328 -0.302 0.000 0.536 183 H CA 0.234 56.197 56.048 -0.142 0.000 0.699 183 H CB -0.227 29.506 29.762 -0.047 0.000 0.876 183 H HN 0.639 nan 8.280 nan 0.000 0.309 184 I N 2.291 122.615 120.570 -0.410 0.000 2.497 184 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 184 I C -0.922 174.963 176.117 -0.387 0.000 1.060 184 I CA -0.232 60.906 61.300 -0.270 0.000 1.071 184 I CB 0.912 38.778 38.000 -0.224 0.000 1.216 184 I HN 0.243 nan 8.210 nan 0.000 0.442 185 F N 7.097 127.137 119.950 0.151 0.000 2.434 185 F HA 0.450 4.977 4.527 -0.000 0.000 0.367 185 F C -2.456 173.413 175.800 0.116 0.000 1.093 185 F CA -2.686 55.160 58.000 -0.258 0.000 1.085 185 F CB 0.934 39.404 39.000 -0.883 0.000 1.322 185 F HN 0.152 nan 8.300 nan 0.000 0.452 186 P HA 0.225 nan 4.420 nan 0.000 0.280 186 P C 0.641 178.229 177.300 0.479 0.000 1.244 186 P CA -0.177 63.222 63.100 0.498 0.000 0.784 186 P CB 1.229 33.191 31.700 0.435 0.000 0.913 187 T N -0.620 114.187 114.554 0.421 0.000 2.975 187 T HA 0.619 4.969 4.350 -0.000 0.000 0.261 187 T C 0.404 175.245 174.700 0.234 0.000 0.984 187 T CA -0.030 62.272 62.100 0.335 0.000 0.911 187 T CB 0.216 69.302 68.868 0.363 0.000 1.127 187 T HN 0.484 nan 8.240 nan 0.000 0.514 188 A N 1.255 124.209 122.820 0.224 0.000 2.599 188 A HA 0.745 5.064 4.320 -0.000 0.000 0.290 188 A C -2.549 175.118 177.584 0.137 0.000 1.101 188 A CA -1.488 50.633 52.037 0.141 0.000 0.674 188 A CB 0.549 19.599 19.000 0.083 0.000 1.277 188 A HN -0.105 nan 8.150 nan 0.000 0.419 189 P HA -0.098 nan 4.420 nan 0.000 0.224 189 P C 0.047 177.324 177.300 -0.040 0.000 1.142 189 P CA 2.111 65.247 63.100 0.060 0.000 0.778 189 P CB 0.151 31.860 31.700 0.016 0.000 0.764 190 D N -4.575 115.731 120.400 -0.156 0.000 2.602 190 D HA 0.077 4.717 4.640 -0.000 0.000 0.265 190 D C -0.430 175.668 176.300 -0.337 0.000 1.454 190 D CA -0.081 53.528 54.000 -0.652 0.000 0.795 190 D CB -0.313 40.117 40.800 -0.616 0.000 1.140 190 D HN -0.137 nan 8.370 nan 0.000 0.486 191 T N 0.577 115.178 114.554 0.079 0.000 2.933 191 T HA 0.637 4.987 4.350 -0.000 0.000 0.305 191 T C -0.944 173.931 174.700 0.292 0.000 1.092 191 T CA -0.733 61.415 62.100 0.080 0.000 1.008 191 T CB 1.506 70.362 68.868 -0.021 0.000 1.102 191 T HN 0.175 nan 8.240 nan 0.000 0.469 192 F N 0.196 120.216 119.950 0.117 0.000 2.643 192 F HA 0.913 5.440 4.527 -0.000 0.000 0.314 192 F C -1.914 173.905 175.800 0.032 0.000 1.096 192 F CA -1.795 56.313 58.000 0.181 0.000 0.953 192 F CB 0.921 40.032 39.000 0.184 0.000 1.345 192 F HN 0.374 nan 8.300 nan 0.000 0.468 193 F N 1.532 121.659 119.950 0.296 0.000 2.523 193 F HA 0.817 5.343 4.527 -0.000 0.000 0.329 193 F C -0.022 176.054 175.800 0.460 0.000 1.061 193 F CA -0.970 57.175 58.000 0.242 0.000 0.967 193 F CB 2.172 41.267 39.000 0.157 0.000 1.218 193 F HN 0.370 nan 8.300 nan 0.000 0.480 194 M N 1.192 121.127 119.600 0.558 0.000 2.593 194 M HA 0.331 4.811 4.480 -0.000 0.000 0.290 194 M C -1.205 175.464 176.300 0.615 0.000 1.244 194 M CA -0.774 54.848 55.300 0.537 0.000 0.857 194 M CB 2.829 35.635 32.600 0.343 0.000 1.738 194 M HN 0.581 nan 8.290 nan 0.000 0.461 195 H N 0.656 120.073 119.070 0.578 0.000 2.459 195 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 195 H C -1.643 173.939 175.328 0.422 0.000 1.094 195 H CA -0.599 55.747 56.048 0.496 0.000 1.224 195 H CB 1.209 31.249 29.762 0.464 0.000 1.449 195 H HN 0.795 nan 8.280 nan 0.000 0.484 196 c N 4.960 123.471 118.600 -0.147 0.000 2.358 196 c HA 0.244 4.814 4.570 -0.000 0.000 0.354 196 c C 2.136 176.136 174.090 -0.150 0.000 1.183 196 c CA -0.773 55.535 56.329 -0.034 0.000 2.150 196 c CB 1.213 43.794 42.510 0.118 0.000 2.361 196 c HN 1.004 nan 8.230 nan 0.000 0.535 197 R N 1.425 121.990 120.500 0.108 0.000 2.113 197 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 197 R C 1.432 177.719 176.300 -0.020 0.000 1.142 197 R CA 2.815 58.971 56.100 0.093 0.000 0.953 197 R CB -0.401 30.004 30.300 0.175 0.000 0.860 197 R HN 0.946 nan 8.270 nan 0.000 0.438 198 D N -1.638 118.733 120.400 -0.048 0.000 2.348 198 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 198 D C 1.113 177.285 176.300 -0.214 0.000 0.970 198 D CA 1.043 54.982 54.000 -0.101 0.000 0.889 198 D CB 0.001 40.746 40.800 -0.091 0.000 0.912 198 D HN 0.515 nan 8.370 nan 0.000 0.524 199 G N -0.356 108.291 108.800 -0.254 0.000 2.141 199 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.231 199 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.231 199 G C 0.331 175.037 174.900 -0.325 0.000 0.984 199 G CA 0.319 45.113 45.100 -0.509 0.000 0.660 199 G HN 0.775 nan 8.290 nan 0.000 0.525 200 S N -0.620 115.079 115.700 -0.002 0.000 2.681 200 S HA 0.840 5.309 4.470 -0.000 0.000 0.270 200 S C 0.297 175.203 174.600 0.511 0.000 1.209 200 S CA -0.883 57.493 58.200 0.292 0.000 0.988 200 S CB 1.903 65.247 63.200 0.239 0.000 1.006 200 S HN 0.579 nan 8.310 nan 0.000 0.558 201 L N 0.677 122.247 121.223 0.579 0.000 2.331 201 L HA 0.729 5.068 4.340 -0.000 0.000 0.275 201 L C 0.125 177.204 176.870 0.348 0.000 1.022 201 L CA -0.960 54.182 54.840 0.504 0.000 0.812 201 L CB 1.588 43.918 42.059 0.452 0.000 1.257 201 L HN 0.894 nan 8.230 nan 0.000 0.435 202 A N 2.731 125.678 122.820 0.211 0.000 2.337 202 A HA 0.546 4.866 4.320 -0.000 0.000 0.329 202 A C -0.767 176.675 177.584 -0.237 0.000 1.146 202 A CA -0.625 51.314 52.037 -0.163 0.000 0.800 202 A CB 1.315 20.118 19.000 -0.329 0.000 1.220 202 A HN 0.687 nan 8.150 nan 0.000 0.472 203 K N 2.126 122.214 120.400 -0.520 0.000 2.235 203 K HA 0.609 4.929 4.320 -0.000 0.000 0.266 203 K C -1.643 174.518 176.600 -0.730 0.000 0.980 203 K CA -0.325 55.346 56.287 -1.027 0.000 0.849 203 K CB 1.262 33.167 32.500 -0.992 0.000 1.098 203 K HN 0.418 nan 8.250 nan 0.000 0.445 204 V N 2.989 122.386 119.914 -0.862 0.000 2.483 204 V HA 0.547 4.667 4.120 -0.000 0.000 0.297 204 V C -0.721 175.035 176.094 -0.563 0.000 1.027 204 V CA -0.919 60.931 62.300 -0.751 0.000 0.855 204 V CB 1.315 32.433 31.823 -1.175 0.000 0.995 204 V HN 0.897 nan 8.190 nan 0.000 0.424 205 A N 5.907 128.558 122.820 -0.281 0.000 2.304 205 A HA 0.960 5.279 4.320 -0.000 0.000 0.314 205 A C -0.896 176.678 177.584 -0.017 0.000 1.187 205 A CA -0.422 51.523 52.037 -0.153 0.000 0.810 205 A CB 0.770 19.668 19.000 -0.169 0.000 1.183 205 A HN 1.018 nan 8.150 nan 0.000 0.487 206 F N 1.003 120.901 119.950 -0.087 0.000 2.563 206 F HA 0.905 5.432 4.527 -0.000 0.000 0.316 206 F C 0.328 176.116 175.800 -0.021 0.000 1.076 206 F CA -0.630 57.345 58.000 -0.041 0.000 0.921 206 F CB 1.184 40.191 39.000 0.011 0.000 1.209 206 F HN 0.680 nan 8.300 nan 0.000 0.462 207 G N 0.438 109.278 108.800 0.066 0.000 2.971 207 G HA2 0.435 4.395 3.960 -0.000 0.000 0.235 207 G HA3 0.435 4.395 3.960 -0.000 0.000 0.235 207 G C -0.049 174.906 174.900 0.092 0.000 1.351 207 G CA -0.293 44.801 45.100 -0.009 0.000 1.039 207 G HN 0.709 nan 8.290 nan 0.000 0.563 208 T N 0.034 114.611 114.554 0.038 0.000 2.978 208 T HA 0.410 4.760 4.350 -0.000 0.000 0.262 208 T C 0.991 175.712 174.700 0.036 0.000 1.063 208 T CA 1.745 63.871 62.100 0.043 0.000 1.140 208 T CB -0.158 68.719 68.868 0.015 0.000 0.886 208 T HN 0.904 nan 8.240 nan 0.000 0.470 209 E N -0.156 120.062 120.200 0.029 0.000 2.446 209 E HA 0.633 4.983 4.350 -0.000 0.000 0.276 209 E C 0.081 176.694 176.600 0.022 0.000 0.969 209 E CA -0.703 55.709 56.400 0.020 0.000 0.800 209 E CB 0.806 30.512 29.700 0.009 0.000 1.341 209 E HN 0.765 nan 8.360 nan 0.000 0.460 210 G N -0.294 108.515 108.800 0.015 0.000 2.746 210 G HA2 0.166 4.126 3.960 -0.000 0.000 0.685 210 G HA3 0.166 4.126 3.960 -0.000 0.000 0.685 210 G C 0.341 175.249 174.900 0.014 0.000 1.350 210 G CA -0.256 44.850 45.100 0.011 0.000 0.837 210 G HN 1.297 nan 8.290 nan 0.000 0.564 211 T N 3.723 118.280 114.554 0.006 0.000 2.908 211 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 211 T C -0.967 173.737 174.700 0.008 0.000 1.019 211 T CA 0.609 62.711 62.100 0.002 0.000 1.152 211 T CB 0.709 69.574 68.868 -0.005 0.000 0.966 211 T HN 0.712 nan 8.240 nan 0.000 0.540 212 P HA 0.217 nan 4.420 nan 0.000 0.274 212 P C -0.461 176.820 177.300 -0.032 0.000 1.256 212 P CA -0.560 62.550 63.100 0.017 0.000 0.795 212 P CB 0.786 32.504 31.700 0.030 0.000 1.038 213 E N 0.807 120.970 120.200 -0.060 0.000 2.146 213 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 213 E C -0.821 175.694 176.600 -0.142 0.000 0.989 213 E CA -0.516 55.833 56.400 -0.085 0.000 0.799 213 E CB 0.308 29.959 29.700 -0.082 0.000 1.088 213 E HN 0.335 nan 8.360 nan 0.000 0.397 214 I N 4.309 124.801 120.570 -0.130 0.000 2.418 214 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 214 I C -0.098 175.920 176.117 -0.166 0.000 1.008 214 I CA -0.570 60.613 61.300 -0.195 0.000 1.104 214 I CB 1.903 39.797 38.000 -0.176 0.000 1.264 214 I HN 0.477 nan 8.210 nan 0.000 0.438 215 T N 1.290 115.704 114.554 -0.232 0.000 2.924 215 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 215 T C -0.597 173.965 174.700 -0.230 0.000 1.045 215 T CA -0.839 61.184 62.100 -0.127 0.000 1.015 215 T CB 2.009 70.834 68.868 -0.072 0.000 1.103 215 T HN 0.387 nan 8.240 nan 0.000 0.496 216 H N 0.517 119.602 119.070 0.025 0.000 2.622 216 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 216 H C 0.503 175.903 175.328 0.121 0.000 1.151 216 H CA -0.597 55.498 56.048 0.078 0.000 1.184 216 H CB 2.245 32.048 29.762 0.069 0.000 1.643 216 H HN 0.979 nan 8.280 nan 0.000 0.531 217 T N -0.663 114.080 114.554 0.315 0.000 2.729 217 T HA 0.072 4.422 4.350 -0.000 0.000 0.298 217 T C 0.579 175.458 174.700 0.298 0.000 1.013 217 T CA -1.005 61.291 62.100 0.327 0.000 0.957 217 T CB 0.807 69.950 68.868 0.458 0.000 1.130 217 T HN 0.642 nan 8.240 nan 0.000 0.526 218 E N 0.242 120.609 120.200 0.277 0.000 2.392 218 E HA 0.176 4.526 4.350 -0.000 0.000 0.256 218 E C -0.416 176.266 176.600 0.137 0.000 1.145 218 E CA -0.712 55.779 56.400 0.151 0.000 0.929 218 E CB 0.298 30.050 29.700 0.085 0.000 0.998 218 E HN 0.421 nan 8.360 nan 0.000 0.442 219 V N 2.827 122.742 119.914 0.001 0.000 2.485 219 V HA -0.081 4.039 4.120 -0.000 0.000 0.287 219 V C 0.617 176.592 176.094 -0.198 0.000 1.022 219 V CA 0.287 62.507 62.300 -0.132 0.000 1.067 219 V CB -0.917 30.783 31.823 -0.206 0.000 0.967 219 V HN 0.701 nan 8.190 nan 0.000 0.479 220 F N 3.278 122.982 119.950 -0.410 0.000 2.678 220 F HA 0.449 4.975 4.527 -0.000 0.000 0.305 220 F C 0.475 176.113 175.800 -0.271 0.000 1.090 220 F CA -0.568 57.130 58.000 -0.504 0.000 1.272 220 F CB -0.395 38.030 39.000 -0.958 0.000 1.060 220 F HN 0.645 nan 8.300 nan 0.000 0.576 221 H N -2.384 116.270 119.070 -0.694 0.000 2.961 221 H HA 0.742 5.297 4.556 -0.000 0.000 0.371 221 H C -3.286 171.824 175.328 -0.363 0.000 1.190 221 H CA -2.885 52.858 56.048 -0.507 0.000 1.138 221 H CB 0.599 29.881 29.762 -0.801 0.000 1.816 221 H HN -0.262 nan 8.280 nan 0.000 0.551 222 P HA 0.013 nan 4.420 nan 0.000 0.268 222 P C 0.274 177.473 177.300 -0.168 0.000 1.208 222 P CA -0.052 62.941 63.100 -0.177 0.000 0.777 222 P CB 0.868 32.481 31.700 -0.145 0.000 0.875 223 E N 0.911 121.009 120.200 -0.169 0.000 2.268 223 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 223 E C 0.750 177.228 176.600 -0.203 0.000 0.995 223 E CA 1.147 57.476 56.400 -0.118 0.000 0.836 223 E CB -0.128 29.533 29.700 -0.065 0.000 0.763 223 E HN 0.590 nan 8.360 nan 0.000 0.491 224 D N 0.547 120.750 120.400 -0.327 0.000 2.388 224 D HA -0.045 4.595 4.640 -0.000 0.000 0.221 224 D C -0.072 175.618 176.300 -1.017 0.000 1.133 224 D CA 0.005 53.638 54.000 -0.612 0.000 0.831 224 D CB -0.131 40.534 40.800 -0.224 0.000 0.962 224 D HN 0.056 nan 8.370 nan 0.000 0.502 225 E N 0.547 120.264 120.200 -0.805 0.000 2.092 225 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 225 E C -1.176 174.947 176.600 -0.794 0.000 0.919 225 E CA -0.736 55.255 56.400 -0.682 0.000 0.760 225 E CB 0.454 29.976 29.700 -0.297 0.000 1.106 225 E HN -0.139 nan 8.360 nan 0.000 0.408 226 F N 4.529 124.220 119.950 -0.430 0.000 2.404 226 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 226 F C -0.219 175.211 175.800 -0.615 0.000 1.120 226 F CA -0.840 56.773 58.000 -0.645 0.000 1.144 226 F CB 0.478 38.823 39.000 -1.091 0.000 1.133 226 F HN 0.374 nan 8.300 nan 0.000 0.495 227 L N 5.028 126.012 121.223 -0.399 0.000 2.292 227 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 227 L C 0.449 177.369 176.870 0.084 0.000 1.065 227 L CA -0.584 54.025 54.840 -0.384 0.000 0.806 227 L CB 0.683 41.990 42.059 -1.253 0.000 1.175 227 L HN 0.513 nan 8.230 nan 0.000 0.431 228 I N -0.097 120.709 120.570 0.393 0.000 3.112 228 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 228 I C 0.926 177.271 176.117 0.379 0.000 1.227 228 I CA -0.102 61.449 61.300 0.418 0.000 1.369 228 I CB 0.445 38.664 38.000 0.365 0.000 1.376 228 I HN 0.528 nan 8.210 nan 0.000 0.608 229 N N 1.022 119.790 118.700 0.113 0.000 2.494 229 N HA -0.072 4.667 4.740 -0.000 0.000 0.182 229 N C -0.160 175.018 175.510 -0.553 0.000 1.076 229 N CA 0.960 53.829 53.050 -0.302 0.000 0.908 229 N CB -0.383 37.540 38.487 -0.941 0.000 0.967 229 N HN 0.655 nan 8.380 nan 0.000 0.449 230 H N -0.056 118.858 119.070 -0.260 0.000 2.351 230 H HA 0.271 4.827 4.556 -0.000 0.000 0.232 230 H C -2.217 172.990 175.328 -0.203 0.000 1.452 230 H CA -1.614 54.311 56.048 -0.205 0.000 1.236 230 H CB 0.578 30.211 29.762 -0.215 0.000 1.579 230 H HN 0.136 nan 8.280 nan 0.000 0.535 231 P HA 0.198 nan 4.420 nan 0.000 0.275 231 P C -0.179 176.996 177.300 -0.208 0.000 1.228 231 P CA -0.385 62.327 63.100 -0.646 0.000 0.786 231 P CB 1.409 32.057 31.700 -1.753 0.000 0.927 232 A N 2.994 125.755 122.820 -0.098 0.000 2.331 232 A HA 0.435 4.754 4.320 -0.000 0.000 0.283 232 A C -1.116 176.432 177.584 -0.060 0.000 1.142 232 A CA -0.180 51.906 52.037 0.083 0.000 0.812 232 A CB -0.072 19.028 19.000 0.166 0.000 1.074 232 A HN 0.606 nan 8.150 nan 0.000 0.497 233 Y N 2.023 122.219 120.300 -0.173 0.000 2.361 233 Y HA 0.505 5.054 4.550 -0.000 0.000 0.328 233 Y C -0.265 175.537 175.900 -0.164 0.000 1.044 233 Y CA -0.809 57.009 58.100 -0.471 0.000 1.085 233 Y CB 1.899 39.686 38.460 -1.122 0.000 1.194 233 Y HN 0.590 nan 8.280 nan 0.000 0.438 234 S N 5.750 121.077 115.700 -0.622 0.000 2.423 234 S HA 0.186 4.656 4.470 -0.000 0.000 0.317 234 S C 0.830 174.931 174.600 -0.832 0.000 1.065 234 S CA -0.409 57.523 58.200 -0.447 0.000 1.111 234 S CB 1.080 64.261 63.200 -0.031 0.000 0.968 234 S HN 1.009 nan 8.310 nan 0.000 0.474 235 Q N 4.441 123.778 119.800 -0.771 0.000 2.084 235 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 235 Q C 1.623 177.493 176.000 -0.218 0.000 0.978 235 Q CA 1.639 57.113 55.803 -0.548 0.000 0.844 235 Q CB -0.010 28.662 28.738 -0.110 0.000 0.898 235 Q HN 0.755 nan 8.270 nan 0.000 0.426 236 K N -0.512 119.810 120.400 -0.131 0.000 2.097 236 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 236 K C 1.829 178.400 176.600 -0.048 0.000 1.049 236 K CA 1.147 57.402 56.287 -0.053 0.000 0.933 236 K CB -0.030 32.455 32.500 -0.026 0.000 0.717 236 K HN 0.225 nan 8.250 nan 0.000 0.442 237 A N 0.146 122.928 122.820 -0.063 0.000 2.132 237 A HA 0.178 4.498 4.320 -0.000 0.000 0.213 237 A C 1.414 178.953 177.584 -0.075 0.000 1.154 237 A CA 0.778 52.801 52.037 -0.024 0.000 0.753 237 A CB -0.198 18.850 19.000 0.080 0.000 0.826 237 A HN 0.380 nan 8.150 nan 0.000 0.469 238 G N -0.779 107.935 108.800 -0.143 0.000 2.198 238 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.260 238 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.260 238 G C 0.182 175.007 174.900 -0.125 0.000 1.025 238 G CA 0.623 45.663 45.100 -0.100 0.000 0.769 238 G HN 0.732 nan 8.290 nan 0.000 0.507 239 R N -0.116 120.249 120.500 -0.225 0.000 2.295 239 R HA 0.715 5.055 4.340 -0.000 0.000 0.324 239 R C -0.275 175.845 176.300 -0.300 0.000 0.968 239 R CA -0.888 55.025 56.100 -0.313 0.000 0.837 239 R CB 0.658 30.651 30.300 -0.512 0.000 1.133 239 R HN 0.216 nan 8.270 nan 0.000 0.450 240 L N 5.705 126.764 121.223 -0.273 0.000 2.305 240 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 240 L C -1.176 175.520 176.870 -0.291 0.000 1.013 240 L CA -1.008 53.638 54.840 -0.323 0.000 0.819 240 L CB 1.763 43.502 42.059 -0.533 0.000 1.227 240 L HN 0.463 nan 8.230 nan 0.000 0.417 241 V N 4.602 124.350 119.914 -0.276 0.000 2.326 241 V HA 0.298 4.418 4.120 -0.000 0.000 0.281 241 V C -0.795 175.268 176.094 -0.051 0.000 1.015 241 V CA -0.529 61.688 62.300 -0.138 0.000 0.823 241 V CB 1.624 33.368 31.823 -0.132 0.000 1.009 241 V HN 0.654 nan 8.190 nan 0.000 0.436 242 W N 8.173 129.452 121.300 -0.034 0.000 2.443 242 W HA 0.477 5.137 4.660 -0.000 0.000 0.303 242 W C -2.808 173.753 176.519 0.070 0.000 0.991 242 W CA -2.877 54.464 57.345 -0.006 0.000 1.522 242 W CB 1.910 31.343 29.460 -0.046 0.000 1.315 242 W HN 0.412 nan 8.180 nan 0.000 0.419 243 P HA 0.117 nan 4.420 nan 0.000 0.272 243 P C 0.281 177.763 177.300 0.303 0.000 1.230 243 P CA 0.587 63.855 63.100 0.281 0.000 0.788 243 P CB 1.069 32.899 31.700 0.216 0.000 0.949 244 T N -1.632 113.041 114.554 0.199 0.000 2.937 244 T HA 0.277 4.626 4.350 -0.000 0.000 0.283 244 T C 0.781 175.628 174.700 0.244 0.000 1.012 244 T CA -0.275 61.904 62.100 0.133 0.000 0.997 244 T CB 0.203 69.085 68.868 0.024 0.000 1.136 244 T HN 0.151 nan 8.240 nan 0.000 0.551 245 Y N 0.868 121.197 120.300 0.047 0.000 2.465 245 Y HA -0.022 4.528 4.550 -0.000 0.000 0.289 245 Y C 2.876 178.773 175.900 -0.005 0.000 1.150 245 Y CA 1.454 59.558 58.100 0.007 0.000 1.293 245 Y CB -1.399 37.020 38.460 -0.068 0.000 0.977 245 Y HN 0.904 nan 8.280 nan 0.000 0.556 246 T N -5.133 109.508 114.554 0.145 0.000 3.040 246 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 246 T C 1.768 176.512 174.700 0.072 0.000 1.058 246 T CA 0.540 62.685 62.100 0.074 0.000 0.988 246 T CB 0.146 69.028 68.868 0.024 0.000 0.993 246 T HN 0.359 nan 8.240 nan 0.000 0.519 247 G N 1.720 110.576 108.800 0.093 0.000 2.175 247 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 247 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 247 G C 0.010 174.935 174.900 0.042 0.000 0.982 247 G CA 0.131 45.279 45.100 0.080 0.000 0.641 247 G HN 0.860 nan 8.290 nan 0.000 0.527 248 K N 0.754 121.164 120.400 0.018 0.000 2.485 248 K HA 0.410 4.729 4.320 -0.000 0.000 0.277 248 K C 0.146 176.738 176.600 -0.012 0.000 0.990 248 K CA 0.019 56.285 56.287 -0.034 0.000 0.994 248 K CB 0.063 32.513 32.500 -0.083 0.000 0.906 248 K HN 0.250 nan 8.250 nan 0.000 0.488 249 I N 5.338 125.874 120.570 -0.058 0.000 2.410 249 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 249 I C -0.040 176.034 176.117 -0.070 0.000 1.009 249 I CA -0.803 60.501 61.300 0.007 0.000 1.111 249 I CB 1.261 39.280 38.000 0.031 0.000 1.262 249 I HN 0.635 nan 8.210 nan 0.000 0.443 250 H N 5.870 125.013 119.070 0.122 0.000 2.582 250 H HA 0.397 4.953 4.556 -0.000 0.000 0.345 250 H C -0.568 174.824 175.328 0.106 0.000 1.104 250 H CA -0.099 56.044 56.048 0.158 0.000 1.390 250 H CB 1.707 31.652 29.762 0.304 0.000 1.461 250 H HN 0.523 nan 8.280 nan 0.000 0.551 251 Q N 2.144 122.034 119.800 0.149 0.000 2.347 251 Q HA 0.430 4.770 4.340 -0.000 0.000 0.271 251 Q C -1.072 174.904 176.000 -0.040 0.000 1.064 251 Q CA -0.820 54.990 55.803 0.013 0.000 0.800 251 Q CB 2.548 31.258 28.738 -0.047 0.000 1.304 251 Q HN 0.442 nan 8.270 nan 0.000 0.438 252 I N 1.200 121.667 120.570 -0.172 0.000 2.466 252 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 252 I C -0.854 175.061 176.117 -0.336 0.000 1.026 252 I CA -0.553 60.554 61.300 -0.322 0.000 1.078 252 I CB 1.908 39.618 38.000 -0.482 0.000 1.249 252 I HN 0.437 nan 8.210 nan 0.000 0.429 253 D N 6.125 126.324 120.400 -0.334 0.000 2.329 253 D HA 0.437 5.076 4.640 -0.000 0.000 0.232 253 D C 0.030 176.131 176.300 -0.331 0.000 1.088 253 D CA -0.084 53.753 54.000 -0.271 0.000 0.835 253 D CB 0.989 41.675 40.800 -0.189 0.000 1.078 253 D HN 0.495 nan 8.370 nan 0.000 0.495 254 L N 2.802 123.842 121.223 -0.304 0.000 2.808 254 L HA 0.104 4.444 4.340 -0.000 0.000 0.246 254 L C 2.047 178.820 176.870 -0.162 0.000 1.153 254 L CA -0.078 54.546 54.840 -0.361 0.000 0.956 254 L CB 0.099 41.860 42.059 -0.496 0.000 1.270 254 L HN 0.379 nan 8.230 nan 0.000 0.528 255 S N -0.364 115.269 115.700 -0.111 0.000 2.400 255 S HA -0.200 4.269 4.470 -0.000 0.000 0.232 255 S C 2.071 176.655 174.600 -0.026 0.000 1.025 255 S CA 1.404 59.575 58.200 -0.049 0.000 0.993 255 S CB -0.506 62.666 63.200 -0.048 0.000 0.808 255 S HN 0.536 nan 8.310 nan 0.000 0.478 256 S N 0.579 116.253 115.700 -0.044 0.000 2.555 256 S HA 0.377 4.847 4.470 -0.000 0.000 0.230 256 S C 1.701 176.308 174.600 0.013 0.000 0.978 256 S CA 0.622 58.810 58.200 -0.019 0.000 0.934 256 S CB -0.736 62.444 63.200 -0.033 0.000 0.766 256 S HN 1.517 nan 8.310 nan 0.000 0.533 257 G N 0.241 109.062 108.800 0.034 0.000 2.175 257 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 257 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 257 G C -0.351 174.673 174.900 0.207 0.000 0.982 257 G CA 0.245 45.420 45.100 0.124 0.000 0.641 257 G HN 0.572 nan 8.290 nan 0.000 0.527 258 D N -0.101 120.352 120.400 0.088 0.000 2.547 258 D HA 0.632 5.272 4.640 -0.000 0.000 0.231 258 D C 0.245 176.452 176.300 -0.155 0.000 1.099 258 D CA 0.286 54.351 54.000 0.109 0.000 0.901 258 D CB 1.761 42.595 40.800 0.056 0.000 1.478 258 D HN 0.557 nan 8.370 nan 0.000 0.471 259 A N 1.460 124.144 122.820 -0.227 0.000 2.409 259 A HA 0.339 4.659 4.320 -0.000 0.000 0.267 259 A C -0.168 177.100 177.584 -0.526 0.000 1.127 259 A CA 0.054 51.760 52.037 -0.552 0.000 0.795 259 A CB 0.137 18.757 19.000 -0.633 0.000 1.061 259 A HN 0.344 nan 8.150 nan 0.000 0.502 260 K N 2.652 122.726 120.400 -0.544 0.000 2.483 260 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 260 K C -1.539 174.783 176.600 -0.462 0.000 0.961 260 K CA -0.202 55.838 56.287 -0.411 0.000 0.873 260 K CB 1.426 33.802 32.500 -0.206 0.000 1.107 260 K HN 0.573 nan 8.250 nan 0.000 0.432 261 F N 2.911 122.786 119.950 -0.125 0.000 2.504 261 F HA 0.091 4.618 4.527 -0.000 0.000 0.369 261 F C 0.491 176.248 175.800 -0.072 0.000 1.082 261 F CA -0.501 57.427 58.000 -0.120 0.000 1.216 261 F CB 0.098 39.049 39.000 -0.082 0.000 1.108 261 F HN 0.176 nan 8.300 nan 0.000 0.554 262 L N 5.031 126.307 121.223 0.089 0.000 2.399 262 L HA 0.480 4.819 4.340 -0.000 0.000 0.265 262 L C -1.897 175.008 176.870 0.060 0.000 1.089 262 L CA -2.392 52.473 54.840 0.041 0.000 0.802 262 L CB -0.187 41.868 42.059 -0.006 0.000 1.180 262 L HN 0.380 nan 8.230 nan 0.000 0.454 263 P HA 0.103 nan 4.420 nan 0.000 0.261 263 P C -0.890 176.407 177.300 -0.006 0.000 1.173 263 P CA -0.081 63.026 63.100 0.012 0.000 0.760 263 P CB 0.325 32.025 31.700 -0.000 0.000 0.783 264 A N 3.233 126.035 122.820 -0.031 0.000 2.407 264 A HA 0.398 4.717 4.320 -0.000 0.000 0.248 264 A C -0.027 177.512 177.584 -0.076 0.000 1.082 264 A CA -0.075 51.908 52.037 -0.090 0.000 0.785 264 A CB 0.260 19.158 19.000 -0.170 0.000 1.020 264 A HN 0.399 nan 8.150 nan 0.000 0.489 265 V N 1.999 121.864 119.914 -0.081 0.000 2.864 265 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 265 V C -0.382 175.673 176.094 -0.065 0.000 1.073 265 V CA -0.764 61.501 62.300 -0.059 0.000 0.956 265 V CB 2.034 33.834 31.823 -0.037 0.000 1.023 265 V HN 0.959 nan 8.190 nan 0.000 0.435 266 E N 1.780 121.946 120.200 -0.056 0.000 2.166 266 E HA 0.511 4.860 4.350 -0.000 0.000 0.275 266 E C 0.432 177.005 176.600 -0.046 0.000 0.941 266 E CA -0.306 56.065 56.400 -0.049 0.000 0.784 266 E CB 2.152 31.822 29.700 -0.050 0.000 1.115 266 E HN 0.720 nan 8.360 nan 0.000 0.399 267 A N 3.867 126.668 122.820 -0.031 0.000 2.030 267 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 267 A C 0.829 178.374 177.584 -0.065 0.000 1.164 267 A CA 0.519 52.534 52.037 -0.037 0.000 0.697 267 A CB 0.196 19.197 19.000 0.002 0.000 0.827 267 A HN 0.491 nan 8.150 nan 0.000 0.457 268 L N 0.291 121.483 121.223 -0.053 0.000 2.330 268 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 268 L C 0.718 177.534 176.870 -0.091 0.000 1.013 268 L CA -0.755 54.034 54.840 -0.086 0.000 0.816 268 L CB 1.930 43.973 42.059 -0.027 0.000 1.287 268 L HN 0.270 nan 8.230 nan 0.000 0.435 269 T N -3.055 111.421 114.554 -0.130 0.000 2.828 269 T HA 0.075 4.425 4.350 -0.000 0.000 0.290 269 T C 0.877 175.536 174.700 -0.068 0.000 1.019 269 T CA -0.397 61.640 62.100 -0.105 0.000 1.031 269 T CB 1.320 70.109 68.868 -0.131 0.000 1.001 269 T HN 0.791 nan 8.240 nan 0.000 0.531 270 E N 0.814 120.983 120.200 -0.051 0.000 2.085 270 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 270 E C 2.294 178.883 176.600 -0.019 0.000 0.994 270 E CA 1.213 57.595 56.400 -0.030 0.000 0.801 270 E CB -0.565 29.118 29.700 -0.028 0.000 0.743 270 E HN 0.829 nan 8.360 nan 0.000 0.453 271 A N 1.227 124.027 122.820 -0.033 0.000 1.883 271 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 271 A C 1.945 179.532 177.584 0.004 0.000 1.186 271 A CA 1.879 53.903 52.037 -0.021 0.000 0.624 271 A CB -0.617 18.357 19.000 -0.042 0.000 0.822 271 A HN 0.356 nan 8.150 nan 0.000 0.444 272 E N -0.598 119.573 120.200 -0.048 0.000 2.058 272 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 272 E C 2.357 179.072 176.600 0.191 0.000 0.997 272 E CA 1.274 57.669 56.400 -0.009 0.000 0.801 272 E CB -0.221 29.261 29.700 -0.363 0.000 0.746 272 E HN 0.515 nan 8.360 nan 0.000 0.450 273 R N 0.344 120.897 120.500 0.090 0.000 2.096 273 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 273 R C 2.375 178.720 176.300 0.076 0.000 1.139 273 R CA 1.375 57.528 56.100 0.089 0.000 0.952 273 R CB -0.401 29.921 30.300 0.038 0.000 0.854 273 R HN 0.144 nan 8.270 nan 0.000 0.436 274 A N 0.666 123.519 122.820 0.055 0.000 2.015 274 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 274 A C 1.431 179.050 177.584 0.058 0.000 1.163 274 A CA 1.456 53.519 52.037 0.042 0.000 0.646 274 A CB -0.138 18.877 19.000 0.025 0.000 0.806 274 A HN 0.179 nan 8.150 nan 0.000 0.448 275 D N -1.493 118.971 120.400 0.106 0.000 2.336 275 D HA 0.311 4.951 4.640 -0.000 0.000 0.228 275 D C 1.195 177.550 176.300 0.091 0.000 1.120 275 D CA 0.840 54.915 54.000 0.124 0.000 0.839 275 D CB -0.373 40.545 40.800 0.197 0.000 0.932 275 D HN 0.480 nan 8.370 nan 0.000 0.509 276 G N -0.196 108.641 108.800 0.062 0.000 2.176 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 276 G C 0.010 174.868 174.900 -0.070 0.000 0.979 276 G CA -0.115 44.966 45.100 -0.031 0.000 0.641 276 G HN 0.229 nan 8.290 nan 0.000 0.530 277 W N 0.935 122.208 121.300 -0.045 0.000 2.253 277 W HA 0.727 5.387 4.660 -0.000 0.000 0.322 277 W C 1.083 177.586 176.519 -0.027 0.000 1.342 277 W CA -0.074 57.242 57.345 -0.049 0.000 1.218 277 W CB 0.496 29.908 29.460 -0.079 0.000 1.205 277 W HN 0.161 nan 8.180 nan 0.000 0.551 278 R N 3.559 124.171 120.500 0.186 0.000 2.707 278 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 278 R C -2.538 173.858 176.300 0.161 0.000 1.011 278 R CA -2.063 54.118 56.100 0.136 0.000 0.893 278 R CB 2.104 32.437 30.300 0.056 0.000 1.233 278 R HN 0.112 nan 8.270 nan 0.000 0.464 279 P HA 0.226 nan 4.420 nan 0.000 0.272 279 P C -0.618 176.767 177.300 0.140 0.000 1.230 279 P CA -0.127 63.071 63.100 0.164 0.000 0.788 279 P CB 1.057 32.856 31.700 0.165 0.000 0.949 280 G N -0.949 107.939 108.800 0.148 0.000 2.702 280 G HA2 0.608 4.568 3.960 -0.000 0.000 0.296 280 G HA3 0.608 4.568 3.960 -0.000 0.000 0.296 280 G C -0.766 174.218 174.900 0.140 0.000 1.463 280 G CA -0.006 45.172 45.100 0.131 0.000 0.890 280 G HN 0.814 nan 8.290 nan 0.000 0.534 281 G N -0.212 108.675 108.800 0.146 0.000 2.260 281 G HA2 0.124 4.084 3.960 -0.000 0.000 0.250 281 G HA3 0.124 4.084 3.960 -0.000 0.000 0.250 281 G C 0.169 175.203 174.900 0.224 0.000 1.340 281 G CA 0.292 45.495 45.100 0.171 0.000 1.056 281 G HN 1.004 nan 8.290 nan 0.000 0.471 282 W N 0.185 121.443 121.300 -0.071 0.000 3.695 282 W HA 0.300 4.960 4.660 -0.000 0.000 0.238 282 W C 0.675 176.929 176.519 -0.441 0.000 1.486 282 W CA 0.532 57.712 57.345 -0.275 0.000 2.366 282 W CB 0.135 29.463 29.460 -0.221 0.000 1.392 282 W HN 0.482 nan 8.180 nan 0.000 0.556 283 Q N 2.505 122.210 119.800 -0.160 0.000 2.641 283 Q HA -0.030 4.310 4.340 -0.000 0.000 0.225 283 Q C 1.020 177.072 176.000 0.087 0.000 1.309 283 Q CA 0.224 56.005 55.803 -0.037 0.000 0.935 283 Q CB 0.592 29.408 28.738 0.130 0.000 1.557 283 Q HN 0.387 nan 8.270 nan 0.000 0.563 284 Q N 0.111 119.961 119.800 0.083 0.000 2.230 284 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 284 Q C 0.440 176.539 176.000 0.166 0.000 0.963 284 Q CA 0.643 56.528 55.803 0.136 0.000 0.866 284 Q CB 0.590 29.414 28.738 0.143 0.000 0.931 284 Q HN 0.333 nan 8.270 nan 0.000 0.452 285 V N -0.480 119.536 119.914 0.169 0.000 2.789 285 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 285 V C -1.709 174.520 176.094 0.224 0.000 1.073 285 V CA -0.612 61.805 62.300 0.196 0.000 0.921 285 V CB 1.857 33.777 31.823 0.161 0.000 1.009 285 V HN 0.092 nan 8.190 nan 0.000 0.426 286 A N 4.997 127.991 122.820 0.290 0.000 2.469 286 A HA 0.897 5.217 4.320 -0.000 0.000 0.299 286 A C -2.010 175.845 177.584 0.453 0.000 1.098 286 A CA -0.591 51.627 52.037 0.302 0.000 0.737 286 A CB 1.847 20.950 19.000 0.172 0.000 1.312 286 A HN 1.393 nan 8.150 nan 0.000 0.414 287 Y N 1.412 121.858 120.300 0.243 0.000 2.354 287 Y HA 0.438 4.988 4.550 -0.000 0.000 0.330 287 Y C -0.707 175.335 175.900 0.236 0.000 1.011 287 Y CA -0.534 57.716 58.100 0.251 0.000 1.099 287 Y CB 1.277 39.808 38.460 0.119 0.000 1.179 287 Y HN 0.825 nan 8.280 nan 0.000 0.442 288 H N 7.037 125.957 119.070 -0.251 0.000 2.604 288 H HA 0.301 4.857 4.556 -0.000 0.000 0.306 288 H C 0.729 175.644 175.328 -0.689 0.000 1.075 288 H CA 0.125 56.006 56.048 -0.280 0.000 1.357 288 H CB 1.319 31.084 29.762 0.005 0.000 1.426 288 H HN 1.027 nan 8.280 nan 0.000 0.470 289 R N 3.697 123.811 120.500 -0.643 0.000 2.055 289 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 289 R C 1.990 178.199 176.300 -0.150 0.000 1.143 289 R CA 1.510 57.395 56.100 -0.360 0.000 0.945 289 R CB -0.281 29.926 30.300 -0.156 0.000 0.841 289 R HN 0.651 nan 8.270 nan 0.000 0.429 290 A N 1.030 123.793 122.820 -0.095 0.000 1.917 290 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 290 A C 2.128 179.791 177.584 0.131 0.000 1.182 290 A CA 1.509 53.590 52.037 0.073 0.000 0.633 290 A CB -0.557 18.530 19.000 0.144 0.000 0.819 290 A HN 0.400 nan 8.150 nan 0.000 0.448 291 L N -1.319 120.072 121.223 0.280 0.000 2.558 291 L HA 0.051 4.391 4.340 -0.000 0.000 0.225 291 L C 0.565 177.438 176.870 0.005 0.000 1.128 291 L CA 0.467 55.354 54.840 0.078 0.000 0.868 291 L CB -0.300 41.724 42.059 -0.059 0.000 1.006 291 L HN 0.408 nan 8.230 nan 0.000 0.454 292 D N 1.334 121.698 120.400 -0.059 0.000 2.689 292 D HA -0.213 4.427 4.640 -0.000 0.000 0.237 292 D C 0.207 176.493 176.300 -0.024 0.000 1.148 292 D CA 0.700 54.672 54.000 -0.048 0.000 0.656 292 D CB -0.313 40.533 40.800 0.078 0.000 1.050 292 D HN 0.292 nan 8.370 nan 0.000 0.426 293 R N -0.160 120.259 120.500 -0.135 0.000 2.778 293 R HA 0.767 5.107 4.340 -0.000 0.000 0.277 293 R C -0.043 176.250 176.300 -0.011 0.000 0.977 293 R CA -0.933 55.101 56.100 -0.110 0.000 0.950 293 R CB 1.444 31.613 30.300 -0.219 0.000 1.165 293 R HN 0.114 nan 8.270 nan 0.000 0.474 294 I N 2.489 123.010 120.570 -0.082 0.000 2.433 294 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 294 I C -1.141 174.847 176.117 -0.214 0.000 1.001 294 I CA -0.861 60.487 61.300 0.079 0.000 1.119 294 I CB 1.348 39.419 38.000 0.117 0.000 1.289 294 I HN 0.419 nan 8.210 nan 0.000 0.438 295 Y N 6.158 126.528 120.300 0.116 0.000 2.393 295 Y HA 0.698 5.248 4.550 -0.000 0.000 0.341 295 Y C -0.547 175.418 175.900 0.108 0.000 0.988 295 Y CA -1.089 57.068 58.100 0.096 0.000 1.078 295 Y CB 1.710 40.242 38.460 0.120 0.000 1.203 295 Y HN 0.341 nan 8.280 nan 0.000 0.453 296 L N 3.668 125.017 121.223 0.209 0.000 2.464 296 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 296 L C -1.607 175.375 176.870 0.185 0.000 0.965 296 L CA -0.592 54.356 54.840 0.179 0.000 0.833 296 L CB 1.728 43.863 42.059 0.127 0.000 1.296 296 L HN 0.650 nan 8.230 nan 0.000 0.405 297 L N 5.847 127.188 121.223 0.196 0.000 2.315 297 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 297 L C -0.334 176.672 176.870 0.226 0.000 1.089 297 L CA -0.378 54.588 54.840 0.210 0.000 0.833 297 L CB 1.022 43.192 42.059 0.185 0.000 1.170 297 L HN 0.595 nan 8.230 nan 0.000 0.442 298 V N 0.245 120.338 119.914 0.297 0.000 3.130 298 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 298 V C -1.078 175.290 176.094 0.458 0.000 1.158 298 V CA -0.630 61.880 62.300 0.350 0.000 1.029 298 V CB 2.467 34.513 31.823 0.371 0.000 1.057 298 V HN 0.697 nan 8.190 nan 0.000 0.436 299 D N -0.139 120.435 120.400 0.290 0.000 2.792 299 D HA 0.278 4.917 4.640 -0.000 0.000 0.335 299 D C -1.447 174.520 176.300 -0.555 0.000 1.353 299 D CA -0.483 53.478 54.000 -0.065 0.000 0.839 299 D CB 2.218 43.080 40.800 0.104 0.000 1.396 299 D HN 0.798 nan 8.370 nan 0.000 0.479 300 Q N 0.758 120.041 119.800 -0.861 0.000 2.279 300 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 300 Q C -0.371 175.449 176.000 -0.301 0.000 0.937 300 Q CA -0.143 55.233 55.803 -0.711 0.000 0.933 300 Q CB 1.519 29.793 28.738 -0.775 0.000 1.189 300 Q HN 0.264 nan 8.270 nan 0.000 0.417 301 R N 0.273 120.660 120.500 -0.189 0.000 2.710 301 R HA 0.376 4.715 4.340 -0.000 0.000 0.270 301 R C -1.451 174.814 176.300 -0.058 0.000 1.021 301 R CA -1.060 54.987 56.100 -0.089 0.000 0.889 301 R CB 0.821 31.095 30.300 -0.043 0.000 1.243 301 R HN 0.486 nan 8.270 nan 0.000 0.464 302 D N 0.586 120.972 120.400 -0.023 0.000 2.390 302 D HA -0.106 4.534 4.640 -0.000 0.000 0.236 302 D C 0.997 177.283 176.300 -0.024 0.000 1.189 302 D CA 0.298 54.297 54.000 -0.002 0.000 0.887 302 D CB 1.049 41.880 40.800 0.051 0.000 1.198 302 D HN 0.678 nan 8.370 nan 0.000 0.444 303 E N 1.211 121.354 120.200 -0.095 0.000 2.268 303 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 303 E C 0.468 176.858 176.600 -0.350 0.000 0.995 303 E CA 0.706 56.936 56.400 -0.283 0.000 0.836 303 E CB -0.180 29.244 29.700 -0.460 0.000 0.763 303 E HN 0.631 nan 8.360 nan 0.000 0.491 304 W N 0.876 122.240 121.300 0.107 0.000 2.937 304 W HA 0.326 4.986 4.660 -0.000 0.000 0.435 304 W C 0.232 176.821 176.519 0.117 0.000 0.912 304 W CA -1.010 56.437 57.345 0.170 0.000 2.209 304 W CB 0.875 30.413 29.460 0.129 0.000 1.144 304 W HN -0.184 nan 8.180 nan 0.000 0.762 305 R N 0.816 121.446 120.500 0.216 0.000 2.865 305 R HA 0.083 4.422 4.340 -0.000 0.000 0.370 305 R C 1.270 177.584 176.300 0.024 0.000 1.168 305 R CA -0.057 56.089 56.100 0.077 0.000 1.058 305 R CB -0.863 29.468 30.300 0.053 0.000 1.419 305 R HN 0.493 nan 8.270 nan 0.000 0.580 306 H N -1.036 118.006 119.070 -0.047 0.000 2.559 306 H HA 0.153 4.708 4.556 -0.000 0.000 0.273 306 H C 0.377 175.700 175.328 -0.009 0.000 1.000 306 H CA 0.360 56.338 56.048 -0.117 0.000 1.195 306 H CB 0.412 29.918 29.762 -0.426 0.000 1.368 306 H HN 0.058 nan 8.280 nan 0.000 0.592 307 K N 1.376 121.690 120.400 -0.145 0.000 2.358 307 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 307 K C 0.414 177.051 176.600 0.062 0.000 1.030 307 K CA 0.261 56.566 56.287 0.030 0.000 1.097 307 K CB 0.861 33.388 32.500 0.044 0.000 0.862 307 K HN 0.320 nan 8.250 nan 0.000 0.534 308 T N -0.521 114.049 114.554 0.026 0.000 2.856 308 T HA 0.383 4.733 4.350 -0.000 0.000 0.306 308 T C 0.610 175.348 174.700 0.064 0.000 1.062 308 T CA -0.825 61.297 62.100 0.036 0.000 1.083 308 T CB 1.298 70.179 68.868 0.022 0.000 0.984 308 T HN 0.105 nan 8.240 nan 0.000 0.542 309 A N 1.839 124.695 122.820 0.059 0.000 2.429 309 A HA 0.525 4.844 4.320 -0.000 0.000 0.242 309 A C 0.602 178.234 177.584 0.080 0.000 1.088 309 A CA -0.531 51.551 52.037 0.075 0.000 0.784 309 A CB -0.111 18.927 19.000 0.064 0.000 1.038 309 A HN 0.844 nan 8.150 nan 0.000 0.501 310 S N -0.926 114.834 115.700 0.100 0.000 2.536 310 S HA 0.503 4.973 4.470 -0.000 0.000 0.298 310 S C 0.657 175.307 174.600 0.084 0.000 1.083 310 S CA -0.664 57.612 58.200 0.127 0.000 0.995 310 S CB 1.664 64.972 63.200 0.180 0.000 1.058 310 S HN 0.635 nan 8.310 nan 0.000 0.488 311 R N 0.344 120.879 120.500 0.058 0.000 2.362 311 R HA 0.305 4.644 4.340 -0.000 0.000 0.227 311 R C -0.898 175.130 176.300 -0.454 0.000 0.905 311 R CA 0.421 56.378 56.100 -0.238 0.000 1.067 311 R CB 0.290 30.338 30.300 -0.419 0.000 1.078 311 R HN 0.451 nan 8.270 nan 0.000 0.516 312 F N -0.843 119.199 119.950 0.153 0.000 2.588 312 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 312 F C -0.322 175.580 175.800 0.171 0.000 1.069 312 F CA -1.324 56.792 58.000 0.193 0.000 0.931 312 F CB 1.825 41.014 39.000 0.315 0.000 1.260 312 F HN -0.436 nan 8.300 nan 0.000 0.465 313 V N 2.944 123.060 119.914 0.336 0.000 2.531 313 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 313 V C -0.644 175.495 176.094 0.075 0.000 1.034 313 V CA -0.906 61.534 62.300 0.234 0.000 0.865 313 V CB 1.895 33.886 31.823 0.281 0.000 0.995 313 V HN 0.635 nan 8.190 nan 0.000 0.424 314 V N 3.592 123.515 119.914 0.016 0.000 2.612 314 V HA 0.876 4.995 4.120 -0.000 0.000 0.301 314 V C -0.398 175.590 176.094 -0.178 0.000 1.046 314 V CA -0.603 61.612 62.300 -0.142 0.000 0.946 314 V CB 1.691 33.431 31.823 -0.137 0.000 1.003 314 V HN 0.500 nan 8.190 nan 0.000 0.459 315 V N 5.079 124.806 119.914 -0.311 0.000 2.656 315 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 315 V C -0.365 175.541 176.094 -0.313 0.000 1.051 315 V CA -0.441 61.613 62.300 -0.409 0.000 0.893 315 V CB 1.410 32.938 31.823 -0.491 0.000 0.999 315 V HN 1.131 nan 8.190 nan 0.000 0.426 316 L N 0.599 121.646 121.223 -0.293 0.000 2.506 316 L HA 0.777 5.117 4.340 -0.000 0.000 0.257 316 L C -0.868 175.916 176.870 -0.143 0.000 0.964 316 L CA -0.780 53.952 54.840 -0.181 0.000 0.836 316 L CB 2.067 44.050 42.059 -0.126 0.000 1.384 316 L HN 0.590 nan 8.230 nan 0.000 0.410 317 D N 1.799 122.141 120.400 -0.097 0.000 2.390 317 D HA 0.465 5.105 4.640 -0.000 0.000 0.249 317 D C 1.057 177.350 176.300 -0.011 0.000 1.144 317 D CA 0.438 54.406 54.000 -0.053 0.000 0.880 317 D CB 2.112 42.886 40.800 -0.044 0.000 1.182 317 D HN 0.832 nan 8.370 nan 0.000 0.451 318 A N 4.489 127.337 122.820 0.045 0.000 2.168 318 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 318 A C 1.932 179.544 177.584 0.047 0.000 1.152 318 A CA 0.751 52.842 52.037 0.089 0.000 0.716 318 A CB -0.289 18.859 19.000 0.246 0.000 0.794 318 A HN 0.619 nan 8.150 nan 0.000 0.465 319 K N -0.717 119.702 120.400 0.030 0.000 2.276 319 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 319 K C 1.786 178.385 176.600 -0.001 0.000 1.052 319 K CA 1.577 57.873 56.287 0.015 0.000 0.984 319 K CB 0.164 32.674 32.500 0.016 0.000 0.836 319 K HN 0.607 nan 8.250 nan 0.000 0.490 320 T N -4.493 110.055 114.554 -0.010 0.000 2.978 320 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 320 T C 1.281 175.963 174.700 -0.029 0.000 1.018 320 T CA 0.705 62.792 62.100 -0.021 0.000 1.026 320 T CB 0.684 69.537 68.868 -0.026 0.000 1.032 320 T HN 0.242 nan 8.240 nan 0.000 0.485 321 G N 1.619 110.400 108.800 -0.032 0.000 2.159 321 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 321 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 321 G C -0.165 174.700 174.900 -0.060 0.000 0.977 321 G CA 0.266 45.340 45.100 -0.043 0.000 0.652 321 G HN 0.847 nan 8.290 nan 0.000 0.531 322 E N 0.443 120.607 120.200 -0.060 0.000 2.324 322 E HA 0.341 4.691 4.350 -0.000 0.000 0.271 322 E C 0.886 177.429 176.600 -0.095 0.000 1.028 322 E CA -0.744 55.613 56.400 -0.072 0.000 0.890 322 E CB 0.304 29.967 29.700 -0.062 0.000 1.004 322 E HN 0.314 nan 8.360 nan 0.000 0.431 323 R N 4.280 124.714 120.500 -0.110 0.000 2.473 323 R HA -0.029 4.310 4.340 -0.000 0.000 0.315 323 R C 0.283 176.499 176.300 -0.140 0.000 0.972 323 R CA 0.548 56.563 56.100 -0.142 0.000 1.047 323 R CB 0.083 30.292 30.300 -0.152 0.000 0.932 323 R HN 0.674 nan 8.270 nan 0.000 0.411 324 L N 2.897 124.020 121.223 -0.167 0.000 2.357 324 L HA 0.411 4.751 4.340 -0.000 0.000 0.211 324 L C 0.570 177.329 176.870 -0.185 0.000 1.075 324 L CA 0.562 55.310 54.840 -0.153 0.000 0.830 324 L CB 0.088 42.058 42.059 -0.150 0.000 0.996 324 L HN 0.757 nan 8.230 nan 0.000 0.467 325 A N -0.060 122.585 122.820 -0.291 0.000 2.610 325 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 325 A C -1.393 175.883 177.584 -0.514 0.000 1.086 325 A CA -0.548 51.236 52.037 -0.423 0.000 0.677 325 A CB 1.589 20.192 19.000 -0.662 0.000 1.278 325 A HN -0.053 nan 8.150 nan 0.000 0.414 326 K N 1.259 121.378 120.400 -0.470 0.000 2.613 326 K HA 0.617 4.937 4.320 -0.000 0.000 0.248 326 K C -2.001 174.522 176.600 -0.128 0.000 0.959 326 K CA -0.363 55.728 56.287 -0.326 0.000 0.855 326 K CB 0.680 33.059 32.500 -0.201 0.000 1.143 326 K HN 0.441 nan 8.250 nan 0.000 0.437 327 F N 2.181 122.205 119.950 0.124 0.000 2.420 327 F HA 0.335 4.862 4.527 -0.000 0.000 0.342 327 F C 0.366 176.260 175.800 0.156 0.000 1.113 327 F CA -0.910 57.159 58.000 0.114 0.000 1.059 327 F CB 1.484 40.520 39.000 0.059 0.000 1.128 327 F HN 0.407 nan 8.300 nan 0.000 0.475 328 E N 3.594 123.973 120.200 0.299 0.000 2.152 328 E HA 0.156 4.506 4.350 -0.000 0.000 0.285 328 E C 0.539 177.101 176.600 -0.063 0.000 1.043 328 E CA -0.249 56.154 56.400 0.005 0.000 0.839 328 E CB 0.868 30.584 29.700 0.027 0.000 1.069 328 E HN 0.513 nan 8.360 nan 0.000 0.399 329 M N 1.129 120.620 119.600 -0.182 0.000 2.447 329 M HA 0.065 4.544 4.480 -0.000 0.000 0.264 329 M C 1.484 177.701 176.300 -0.138 0.000 1.095 329 M CA 0.801 56.031 55.300 -0.116 0.000 1.125 329 M CB -0.661 31.861 32.600 -0.130 0.000 1.389 329 M HN 0.872 nan 8.290 nan 0.000 0.459 330 G N 0.833 109.461 108.800 -0.287 0.000 2.168 330 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 330 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 330 G C -0.073 174.333 174.900 -0.823 0.000 0.977 330 G CA 0.831 45.656 45.100 -0.459 0.000 0.659 330 G HN 0.568 nan 8.290 nan 0.000 0.533 331 H N -1.190 117.728 119.070 -0.255 0.000 2.990 331 H HA 0.516 5.072 4.556 -0.000 0.000 0.343 331 H C -0.825 174.423 175.328 -0.132 0.000 1.270 331 H CA -1.002 54.901 56.048 -0.241 0.000 1.118 331 H CB 0.859 30.337 29.762 -0.472 0.000 1.861 331 H HN 0.047 nan 8.280 nan 0.000 0.544 332 E N 2.077 122.329 120.200 0.086 0.000 2.029 332 E HA 0.099 4.449 4.350 -0.000 0.000 0.276 332 E C -0.231 176.433 176.600 0.107 0.000 1.163 332 E CA 0.002 56.441 56.400 0.066 0.000 0.909 332 E CB 0.317 30.053 29.700 0.060 0.000 1.046 332 E HN 0.247 nan 8.360 nan 0.000 0.406 333 I N 2.671 123.299 120.570 0.097 0.000 2.359 333 I HA 0.126 4.295 4.170 -0.000 0.000 0.294 333 I C 1.143 177.332 176.117 0.120 0.000 0.987 333 I CA -0.278 61.099 61.300 0.128 0.000 1.225 333 I CB 1.221 39.293 38.000 0.120 0.000 1.366 333 I HN 0.357 nan 8.210 nan 0.000 0.466 334 D N 2.762 123.236 120.400 0.123 0.000 2.431 334 D HA 0.073 4.712 4.640 -0.000 0.000 0.227 334 D C 0.049 176.450 176.300 0.168 0.000 1.030 334 D CA 0.684 54.762 54.000 0.130 0.000 0.897 334 D CB 1.034 41.887 40.800 0.088 0.000 1.058 334 D HN 0.374 nan 8.370 nan 0.000 0.500 335 S N 0.459 116.255 115.700 0.159 0.000 2.547 335 S HA 0.536 5.006 4.470 -0.000 0.000 0.281 335 S C -0.228 174.471 174.600 0.165 0.000 1.118 335 S CA -0.746 57.557 58.200 0.173 0.000 0.947 335 S CB 2.215 65.528 63.200 0.189 0.000 1.053 335 S HN 0.149 nan 8.310 nan 0.000 0.482 336 I N 0.716 121.387 120.570 0.168 0.000 2.846 336 I HA 0.800 4.970 4.170 -0.000 0.000 0.307 336 I C -0.560 175.663 176.117 0.177 0.000 1.053 336 I CA -0.639 60.763 61.300 0.169 0.000 1.050 336 I CB 2.141 40.235 38.000 0.157 0.000 1.239 336 I HN 0.458 nan 8.210 nan 0.000 0.439 337 N N 1.578 120.391 118.700 0.188 0.000 3.116 337 N HA 0.682 5.422 4.740 -0.000 0.000 0.244 337 N C -1.759 173.846 175.510 0.160 0.000 1.485 337 N CA -0.307 52.858 53.050 0.192 0.000 0.884 337 N CB 2.648 41.270 38.487 0.225 0.000 1.415 337 N HN 0.762 nan 8.380 nan 0.000 0.524 338 V N -1.004 118.981 119.914 0.119 0.000 2.876 338 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 338 V C 0.392 176.584 176.094 0.164 0.000 1.085 338 V CA -0.847 61.457 62.300 0.006 0.000 0.945 338 V CB 1.052 32.762 31.823 -0.189 0.000 1.017 338 V HN 0.765 nan 8.190 nan 0.000 0.428 339 S N 2.638 118.416 115.700 0.130 0.000 2.576 339 S HA 0.251 4.721 4.470 -0.000 0.000 0.272 339 S C 0.300 174.972 174.600 0.119 0.000 1.352 339 S CA -0.258 58.046 58.200 0.174 0.000 1.021 339 S CB 0.791 64.070 63.200 0.132 0.000 0.887 339 S HN 0.860 nan 8.310 nan 0.000 0.542 340 Q N 0.809 120.639 119.800 0.050 0.000 2.172 340 Q HA 0.160 4.500 4.340 -0.000 0.000 0.217 340 Q C -0.291 175.698 176.000 -0.019 0.000 0.832 340 Q CA -0.173 55.551 55.803 -0.132 0.000 1.010 340 Q CB 0.066 28.712 28.738 -0.153 0.000 1.133 340 Q HN 0.895 nan 8.270 nan 0.000 0.489 341 D N -0.524 119.943 120.400 0.112 0.000 2.433 341 D HA 0.004 4.644 4.640 -0.000 0.000 0.255 341 D C 0.898 177.306 176.300 0.181 0.000 1.226 341 D CA -0.455 53.613 54.000 0.113 0.000 1.015 341 D CB 1.099 41.942 40.800 0.073 0.000 1.091 341 D HN -0.146 nan 8.370 nan 0.000 0.527 342 E N -0.592 119.669 120.200 0.101 0.000 2.058 342 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 342 E C 0.132 176.748 176.600 0.026 0.000 0.997 342 E CA 1.019 57.464 56.400 0.074 0.000 0.801 342 E CB 0.157 29.883 29.700 0.042 0.000 0.746 342 E HN 0.325 nan 8.360 nan 0.000 0.450 343 K N 1.794 122.201 120.400 0.013 0.000 2.432 343 K HA 0.271 4.591 4.320 -0.000 0.000 0.226 343 K C -2.478 174.104 176.600 -0.030 0.000 1.057 343 K CA -1.601 54.672 56.287 -0.022 0.000 1.034 343 K CB 1.539 34.028 32.500 -0.018 0.000 1.561 343 K HN 0.123 nan 8.250 nan 0.000 0.492 344 P HA 0.087 nan 4.420 nan 0.000 0.272 344 P C -0.264 176.967 177.300 -0.115 0.000 1.223 344 P CA -0.277 62.801 63.100 -0.036 0.000 0.784 344 P CB 0.943 32.636 31.700 -0.010 0.000 0.923 345 L N 1.927 123.032 121.223 -0.197 0.000 2.371 345 L HA 0.282 4.621 4.340 -0.000 0.000 0.272 345 L C 0.691 177.277 176.870 -0.474 0.000 1.124 345 L CA -0.920 53.695 54.840 -0.374 0.000 0.816 345 L CB 0.343 42.052 42.059 -0.583 0.000 1.129 345 L HN 0.280 nan 8.230 nan 0.000 0.448 346 L N 3.625 124.633 121.223 -0.357 0.000 2.265 346 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 346 L C -0.943 175.792 176.870 -0.226 0.000 1.033 346 L CA 0.046 54.721 54.840 -0.275 0.000 0.814 346 L CB 0.446 42.433 42.059 -0.119 0.000 1.203 346 L HN 0.199 nan 8.230 nan 0.000 0.423 347 Y N 4.213 124.532 120.300 0.032 0.000 2.313 347 Y HA 0.658 5.208 4.550 -0.000 0.000 0.332 347 Y C 0.460 176.414 175.900 0.091 0.000 1.071 347 Y CA -0.496 57.649 58.100 0.076 0.000 1.169 347 Y CB 1.523 40.014 38.460 0.050 0.000 1.192 347 Y HN 0.723 nan 8.280 nan 0.000 0.487 348 A N 4.663 127.675 122.820 0.319 0.000 2.363 348 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 348 A C -1.635 176.113 177.584 0.274 0.000 1.237 348 A CA -0.609 51.578 52.037 0.250 0.000 0.773 348 A CB 0.337 19.450 19.000 0.187 0.000 1.153 348 A HN 0.675 nan 8.150 nan 0.000 0.473 349 L N 2.716 124.050 121.223 0.185 0.000 2.275 349 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 349 L C 0.308 177.246 176.870 0.114 0.000 1.046 349 L CA 0.221 55.124 54.840 0.104 0.000 0.805 349 L CB 1.678 43.769 42.059 0.053 0.000 1.193 349 L HN 0.485 nan 8.230 nan 0.000 0.426 350 S N 2.628 118.385 115.700 0.095 0.000 2.410 350 S HA 0.269 4.738 4.470 -0.000 0.000 0.304 350 S C 1.051 175.655 174.600 0.006 0.000 1.095 350 S CA -0.315 57.946 58.200 0.102 0.000 1.089 350 S CB 0.645 63.974 63.200 0.214 0.000 0.968 350 S HN 0.874 nan 8.310 nan 0.000 0.480 351 T N 4.497 119.049 114.554 -0.003 0.000 2.777 351 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 351 T C 2.035 176.732 174.700 -0.006 0.000 1.040 351 T CA 1.491 63.562 62.100 -0.049 0.000 1.141 351 T CB -0.627 68.188 68.868 -0.088 0.000 0.868 351 T HN 0.745 nan 8.240 nan 0.000 0.444 352 G N 1.497 110.311 108.800 0.023 0.000 2.408 352 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.217 352 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.217 352 G C 1.160 176.072 174.900 0.021 0.000 1.150 352 G CA 0.729 45.848 45.100 0.032 0.000 0.776 352 G HN 0.393 nan 8.290 nan 0.000 0.542 353 D N 0.514 120.927 120.400 0.022 0.000 2.347 353 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 353 D C 0.688 176.941 176.300 -0.079 0.000 0.985 353 D CA 0.201 54.202 54.000 0.000 0.000 0.879 353 D CB 0.027 40.862 40.800 0.058 0.000 0.919 353 D HN 0.221 nan 8.370 nan 0.000 0.526 354 K N -0.057 120.284 120.400 -0.097 0.000 3.156 354 K HA -0.147 4.173 4.320 -0.000 0.000 0.266 354 K C -0.671 175.769 176.600 -0.268 0.000 0.966 354 K CA 0.613 56.795 56.287 -0.175 0.000 0.719 354 K CB -2.190 30.206 32.500 -0.173 0.000 1.333 354 K HN 0.017 nan 8.250 nan 0.000 0.468 355 T N 0.471 114.844 114.554 -0.302 0.000 2.921 355 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 355 T C -1.096 173.257 174.700 -0.578 0.000 1.013 355 T CA -0.866 60.931 62.100 -0.506 0.000 0.990 355 T CB 1.399 69.856 68.868 -0.684 0.000 1.023 355 T HN 0.221 nan 8.240 nan 0.000 0.447 356 L N 4.655 125.582 121.223 -0.494 0.000 2.278 356 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 356 L C -1.335 175.285 176.870 -0.416 0.000 1.072 356 L CA -0.242 54.402 54.840 -0.327 0.000 0.819 356 L CB -0.272 41.674 42.059 -0.188 0.000 1.176 356 L HN 0.559 nan 8.230 nan 0.000 0.435 357 Y N 5.653 125.971 120.300 0.030 0.000 2.313 357 Y HA 0.472 5.021 4.550 -0.000 0.000 0.332 357 Y C 0.134 176.148 175.900 0.190 0.000 1.071 357 Y CA -0.410 57.730 58.100 0.067 0.000 1.169 357 Y CB 0.828 39.370 38.460 0.137 0.000 1.192 357 Y HN 0.408 nan 8.280 nan 0.000 0.487 358 I N 4.764 125.451 120.570 0.195 0.000 2.359 358 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 358 I C -0.285 175.811 176.117 -0.035 0.000 1.018 358 I CA -0.308 61.068 61.300 0.127 0.000 1.173 358 I CB 0.384 38.442 38.000 0.096 0.000 1.326 358 I HN 0.622 nan 8.210 nan 0.000 0.462 359 H N 3.287 122.309 119.070 -0.081 0.000 2.533 359 H HA 0.204 4.760 4.556 -0.000 0.000 0.343 359 H C -0.888 174.333 175.328 -0.179 0.000 1.160 359 H CA -0.863 55.113 56.048 -0.121 0.000 1.218 359 H CB 2.329 32.013 29.762 -0.131 0.000 1.566 359 H HN 0.471 nan 8.280 nan 0.000 0.522 360 D N 0.805 121.166 120.400 -0.065 0.000 2.371 360 D HA 0.100 4.739 4.640 -0.000 0.000 0.256 360 D C 0.832 177.058 176.300 -0.124 0.000 1.193 360 D CA -0.045 53.894 54.000 -0.101 0.000 0.881 360 D CB 0.954 41.690 40.800 -0.105 0.000 1.143 360 D HN 0.591 nan 8.370 nan 0.000 0.473 361 A N 3.848 126.621 122.820 -0.077 0.000 2.015 361 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 361 A C 1.904 179.578 177.584 0.151 0.000 1.163 361 A CA 1.320 53.373 52.037 0.027 0.000 0.646 361 A CB -0.443 18.566 19.000 0.016 0.000 0.806 361 A HN 0.660 nan 8.150 nan 0.000 0.448 362 E N 0.649 120.887 120.200 0.062 0.000 2.051 362 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 362 E C 2.197 178.885 176.600 0.146 0.000 0.979 362 E CA 1.900 58.370 56.400 0.117 0.000 0.803 362 E CB -0.254 29.469 29.700 0.039 0.000 0.761 362 E HN 0.598 nan 8.360 nan 0.000 0.451 363 S N -1.683 113.996 115.700 -0.035 0.000 2.486 363 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 363 S C 1.754 176.058 174.600 -0.494 0.000 1.011 363 S CA 0.637 58.787 58.200 -0.082 0.000 0.921 363 S CB 0.237 63.393 63.200 -0.074 0.000 0.785 363 S HN 0.568 nan 8.310 nan 0.000 0.517 364 G N 1.101 109.251 108.800 -1.083 0.000 2.176 364 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.253 364 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.253 364 G C -0.144 174.514 174.900 -0.403 0.000 0.979 364 G CA 0.310 44.465 45.100 -1.575 0.000 0.641 364 G HN 0.760 nan 8.290 nan 0.000 0.530 365 E N 1.005 121.063 120.200 -0.237 0.000 2.344 365 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 365 E C 0.373 176.881 176.600 -0.152 0.000 1.021 365 E CA -0.382 55.950 56.400 -0.114 0.000 0.887 365 E CB 0.282 29.918 29.700 -0.106 0.000 0.997 365 E HN 0.399 nan 8.360 nan 0.000 0.429 366 E N 4.562 124.596 120.200 -0.276 0.000 2.299 366 E HA -0.012 4.337 4.350 -0.000 0.000 0.272 366 E C 0.333 176.762 176.600 -0.285 0.000 1.043 366 E CA -0.047 55.988 56.400 -0.608 0.000 0.895 366 E CB 0.557 29.978 29.700 -0.465 0.000 1.011 366 E HN 0.644 nan 8.360 nan 0.000 0.432 367 L N 4.866 125.939 121.223 -0.250 0.000 2.388 367 L HA 0.221 4.561 4.340 -0.000 0.000 0.209 367 L C 1.030 177.849 176.870 -0.085 0.000 1.061 367 L CA 0.207 54.969 54.840 -0.129 0.000 0.834 367 L CB 0.024 42.020 42.059 -0.104 0.000 1.029 367 L HN 0.559 nan 8.230 nan 0.000 0.473 368 R N -0.724 119.731 120.500 -0.076 0.000 2.752 368 R HA 0.521 4.861 4.340 -0.000 0.000 0.277 368 R C -1.440 174.848 176.300 -0.020 0.000 1.024 368 R CA -0.516 55.561 56.100 -0.038 0.000 0.866 368 R CB 1.350 31.630 30.300 -0.034 0.000 1.278 368 R HN -0.080 nan 8.270 nan 0.000 0.473 369 S N -0.221 115.453 115.700 -0.043 0.000 2.588 369 S HA 0.715 5.185 4.470 -0.000 0.000 0.275 369 S C -1.097 173.399 174.600 -0.174 0.000 1.130 369 S CA -0.724 57.397 58.200 -0.132 0.000 0.855 369 S CB 2.289 65.399 63.200 -0.149 0.000 1.116 369 S HN 0.457 nan 8.310 nan 0.000 0.472 370 V N 3.420 123.178 119.914 -0.260 0.000 2.447 370 V HA 0.506 4.626 4.120 -0.000 0.000 0.292 370 V C -0.552 175.352 176.094 -0.315 0.000 1.021 370 V CA -0.763 61.398 62.300 -0.233 0.000 0.850 370 V CB 0.966 32.672 31.823 -0.194 0.000 1.005 370 V HN 1.039 nan 8.190 nan 0.000 0.426 371 N N 2.967 121.503 118.700 -0.273 0.000 2.643 371 N HA 0.350 5.090 4.740 -0.000 0.000 0.305 371 N C 0.124 175.456 175.510 -0.298 0.000 1.283 371 N CA -0.851 52.026 53.050 -0.287 0.000 0.946 371 N CB 0.355 38.715 38.487 -0.212 0.000 1.149 371 N HN 0.568 nan 8.380 nan 0.000 0.600 372 Q N -1.255 118.383 119.800 -0.270 0.000 2.475 372 Q HA -0.141 4.199 4.340 -0.000 0.000 0.280 372 Q C -0.743 174.988 176.000 -0.450 0.000 1.234 372 Q CA 0.388 56.030 55.803 -0.267 0.000 0.873 372 Q CB -1.948 26.686 28.738 -0.175 0.000 1.256 372 Q HN 0.508 nan 8.270 nan 0.000 0.475 373 L N 0.459 121.317 121.223 -0.608 0.000 2.480 373 L HA 0.337 4.677 4.340 -0.000 0.000 0.243 373 L C 1.368 177.840 176.870 -0.662 0.000 1.315 373 L CA 0.435 54.584 54.840 -1.151 0.000 1.231 373 L CB -0.655 40.818 42.059 -0.977 0.000 1.444 373 L HN 0.522 nan 8.230 nan 0.000 0.409 374 G N 0.389 108.968 108.800 -0.368 0.000 2.525 374 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 374 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 374 G C 0.447 175.128 174.900 -0.365 0.000 1.238 374 G CA 0.003 44.985 45.100 -0.198 0.000 0.926 374 G HN 0.511 nan 8.290 nan 0.000 0.574 375 H N 0.644 119.715 119.070 0.000 0.000 2.615 375 H HA 0.349 4.905 4.556 -0.000 0.000 0.275 375 H C 1.800 177.092 175.328 -0.060 0.000 0.981 375 H CA 1.231 57.282 56.048 0.004 0.000 1.252 375 H CB 1.037 30.829 29.762 0.050 0.000 1.447 375 H HN 1.195 nan 8.280 nan 0.000 0.498 376 G N 2.654 111.359 108.800 -0.158 0.000 4.677 376 G HA2 0.148 4.107 3.960 -0.000 0.000 0.225 376 G HA3 0.148 4.107 3.960 -0.000 0.000 0.225 376 G C -3.029 171.651 174.900 -0.367 0.000 0.876 376 G CA -0.681 44.129 45.100 -0.483 0.000 0.652 376 G HN -0.058 nan 8.290 nan 0.000 0.481 377 P HA 0.165 nan 4.420 nan 0.000 0.271 377 P C -0.253 176.949 177.300 -0.164 0.000 1.216 377 P CA 0.276 63.286 63.100 -0.150 0.000 0.776 377 P CB 2.185 33.798 31.700 -0.146 0.000 0.881 378 Q N 0.621 120.347 119.800 -0.122 0.000 2.167 378 Q HA 0.183 4.523 4.340 -0.000 0.000 0.251 378 Q C -0.339 175.731 176.000 0.117 0.000 0.768 378 Q CA 0.139 55.867 55.803 -0.126 0.000 0.944 378 Q CB 1.123 29.592 28.738 -0.448 0.000 1.179 378 Q HN 0.235 nan 8.270 nan 0.000 0.478 379 V N 2.239 122.229 119.914 0.128 0.000 2.444 379 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 379 V C -0.635 175.529 176.094 0.117 0.000 1.022 379 V CA -0.531 61.886 62.300 0.195 0.000 0.850 379 V CB 1.699 33.661 31.823 0.232 0.000 0.992 379 V HN 0.147 nan 8.190 nan 0.000 0.426 380 I N 4.159 124.796 120.570 0.112 0.000 2.336 380 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 380 I C 0.135 176.291 176.117 0.065 0.000 0.991 380 I CA 0.060 61.391 61.300 0.051 0.000 1.227 380 I CB 1.726 39.749 38.000 0.038 0.000 1.366 380 I HN 0.519 nan 8.210 nan 0.000 0.466 381 T N 3.361 117.950 114.554 0.058 0.000 2.861 381 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 381 T C -0.188 174.584 174.700 0.121 0.000 1.003 381 T CA -0.749 61.389 62.100 0.062 0.000 0.977 381 T CB 1.787 70.649 68.868 -0.011 0.000 0.996 381 T HN 0.721 nan 8.240 nan 0.000 0.448 382 T N -0.619 114.000 114.554 0.109 0.000 2.893 382 T HA 0.815 5.165 4.350 -0.000 0.000 0.291 382 T C -0.243 174.520 174.700 0.106 0.000 1.028 382 T CA -0.983 61.200 62.100 0.138 0.000 0.995 382 T CB 1.660 70.619 68.868 0.153 0.000 1.051 382 T HN 0.746 nan 8.240 nan 0.000 0.470 383 A N 1.680 124.565 122.820 0.110 0.000 2.354 383 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 383 A C 0.127 177.742 177.584 0.051 0.000 1.109 383 A CA -0.528 51.544 52.037 0.058 0.000 0.800 383 A CB 0.163 19.194 19.000 0.050 0.000 1.045 383 A HN 0.880 nan 8.150 nan 0.000 0.489 384 D N 2.958 123.377 120.400 0.032 0.000 2.479 384 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 384 D C 0.687 176.992 176.300 0.009 0.000 1.131 384 D CA -0.116 53.891 54.000 0.011 0.000 0.916 384 D CB 0.393 41.191 40.800 -0.004 0.000 1.022 384 D HN 0.494 nan 8.370 nan 0.000 0.515 385 M N 1.409 121.018 119.600 0.015 0.000 2.514 385 M HA 0.161 4.640 4.480 -0.000 0.000 0.258 385 M C 1.456 177.765 176.300 0.015 0.000 1.119 385 M CA -0.042 55.269 55.300 0.018 0.000 1.111 385 M CB 0.273 32.889 32.600 0.027 0.000 1.390 385 M HN 0.263 nan 8.290 nan 0.000 0.475 386 G N 0.000 108.805 108.800 0.008 0.000 5.446 386 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 386 G CA 0.000 45.105 45.100 0.008 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925