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 1ppl_1_E DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.978 123.833 122.820 0.058 0.000 2.295 2 A HA 0.985 5.311 4.320 0.010 0.000 0.318 2 A C 0.424 178.081 177.584 0.121 0.000 1.134 2 A CA 0.242 52.322 52.037 0.071 0.000 0.827 2 A CB 0.713 19.751 19.000 0.064 0.000 1.136 2 A HN 2.569 nan 8.150 nan 0.000 0.493 3 S N -0.407 115.367 115.700 0.124 0.000 2.588 3 S HA 0.882 5.358 4.470 0.010 0.000 0.269 3 S C -0.485 174.240 174.600 0.208 0.000 1.157 3 S CA -0.059 58.268 58.200 0.212 0.000 0.824 3 S CB 1.252 64.505 63.200 0.089 0.000 1.126 3 S HN 2.380 nan 8.310 nan 0.000 0.464 4 G N -0.240 108.793 108.800 0.389 0.000 2.547 4 G HA2 0.565 4.531 3.960 0.010 0.000 0.291 4 G HA3 0.565 4.531 3.960 0.010 0.000 0.291 4 G C -2.076 173.148 174.900 0.541 0.000 1.471 4 G CA -0.424 44.885 45.100 0.348 0.000 0.798 4 G HN 1.238 nan 8.290 nan 0.000 0.504 5 V N 0.195 120.344 119.914 0.391 0.000 2.540 5 V HA 0.813 4.939 4.120 0.010 0.000 0.302 5 V C 0.305 176.580 176.094 0.303 0.000 1.035 5 V CA -0.421 62.118 62.300 0.398 0.000 0.873 5 V CB 1.423 33.444 31.823 0.329 0.000 0.992 5 V HN 1.430 nan 8.190 nan 0.000 0.428 6 A N 2.967 125.983 122.820 0.327 0.000 2.331 6 A HA 0.799 5.126 4.320 0.010 0.000 0.320 6 A C -0.039 177.632 177.584 0.145 0.000 1.138 6 A CA -0.473 51.688 52.037 0.206 0.000 0.790 6 A CB 1.235 20.382 19.000 0.245 0.000 1.206 6 A HN 0.697 nan 8.150 nan 0.000 0.470 7 T N 2.640 117.239 114.554 0.074 0.000 2.845 7 T HA 0.456 4.813 4.350 0.010 0.000 0.288 7 T C 0.156 174.866 174.700 0.017 0.000 0.980 7 T CA -0.311 61.819 62.100 0.051 0.000 1.071 7 T CB 0.487 69.377 68.868 0.037 0.000 0.941 7 T HN 0.863 nan 8.240 nan 0.000 0.487 8 N N 0.600 119.324 118.700 0.040 0.000 2.443 8 N HA 0.640 5.386 4.740 0.010 0.000 0.293 8 N C -0.897 174.665 175.510 0.086 0.000 1.159 8 N CA -0.798 52.289 53.050 0.061 0.000 0.904 8 N CB 1.727 40.310 38.487 0.161 0.000 1.214 8 N HN 0.419 nan 8.380 nan 0.000 0.513 9 T N 0.055 114.655 114.554 0.077 0.000 2.921 9 T HA 0.510 4.867 4.350 0.010 0.000 0.297 9 T C -3.033 171.608 174.700 -0.099 0.000 1.013 9 T CA -1.784 60.324 62.100 0.014 0.000 0.990 9 T CB 1.140 69.990 68.868 -0.029 0.000 1.023 9 T HN 0.506 nan 8.240 nan 0.000 0.447 10 P HA 0.267 nan 4.420 nan 0.000 0.278 10 P C 0.195 177.299 177.300 -0.326 0.000 1.238 10 P CA -0.198 62.509 63.100 -0.654 0.000 0.794 10 P CB 0.619 31.913 31.700 -0.676 0.000 0.955 11 T N -1.024 113.352 114.554 -0.297 0.000 2.833 11 T HA 0.520 4.876 4.350 0.010 0.000 0.292 11 T C 0.504 175.120 174.700 -0.140 0.000 1.031 11 T CA -0.728 61.277 62.100 -0.158 0.000 0.937 11 T CB -0.133 68.677 68.868 -0.096 0.000 1.256 11 T HN 0.468 nan 8.240 nan 0.000 0.551 12 A N 0.669 123.434 122.820 -0.091 0.000 2.546 12 A HA 0.283 4.610 4.320 0.010 0.000 0.243 12 A C 0.861 178.391 177.584 -0.092 0.000 1.063 12 A CA 0.367 52.353 52.037 -0.085 0.000 0.757 12 A CB -1.564 17.403 19.000 -0.056 0.000 0.991 12 A HN 1.037 nan 8.150 nan 0.000 0.503 13 N N 0.609 119.229 118.700 -0.134 0.000 2.800 13 N HA -0.177 4.569 4.740 0.010 0.000 0.250 13 N C -0.621 174.790 175.510 -0.165 0.000 1.078 13 N CA 0.754 53.663 53.050 -0.235 0.000 0.804 13 N CB -0.942 37.313 38.487 -0.387 0.000 1.135 13 N HN 0.826 nan 8.380 nan 0.000 0.565 14 D N -1.240 119.102 120.400 -0.097 0.000 2.772 14 D HA -0.203 4.444 4.640 0.010 0.000 0.233 14 D C 0.859 177.221 176.300 0.103 0.000 1.143 14 D CA 1.284 55.232 54.000 -0.086 0.000 0.700 14 D CB -1.151 39.740 40.800 0.152 0.000 1.076 14 D HN 0.691 nan 8.370 nan 0.000 0.430 15 E N 0.365 120.627 120.200 0.104 0.000 2.072 15 E HA -0.151 4.205 4.350 0.010 0.000 0.191 15 E C 0.744 177.435 176.600 0.152 0.000 0.985 15 E CA 1.220 57.746 56.400 0.211 0.000 0.801 15 E CB 0.398 30.200 29.700 0.169 0.000 0.750 15 E HN 0.685 nan 8.360 nan 0.000 0.452 16 E N -1.824 118.401 120.200 0.041 0.000 2.433 16 E HA 0.263 4.619 4.350 0.010 0.000 0.278 16 E C -1.506 175.067 176.600 -0.045 0.000 0.976 16 E CA -0.890 55.582 56.400 0.120 0.000 0.793 16 E CB 0.708 30.479 29.700 0.118 0.000 1.311 16 E HN -0.061 nan 8.360 nan 0.000 0.460 17 Y N 0.639 120.991 120.300 0.087 0.000 2.341 17 Y HA 0.448 5.004 4.550 0.011 0.000 0.338 17 Y C -0.016 175.897 175.900 0.021 0.000 0.965 17 Y CA -0.845 57.291 58.100 0.061 0.000 1.108 17 Y CB 1.580 40.095 38.460 0.092 0.000 1.180 17 Y HN 0.511 nan 8.280 nan 0.000 0.458 18 I N -0.369 120.239 120.570 0.063 0.000 2.603 18 I HA 0.914 5.090 4.170 0.010 0.000 0.300 18 I C -0.632 175.431 176.117 -0.090 0.000 1.017 18 I CA -0.485 60.805 61.300 -0.016 0.000 1.098 18 I CB 2.428 40.410 38.000 -0.029 0.000 1.279 18 I HN 0.404 nan 8.210 nan 0.000 0.437 19 T N 4.479 118.907 114.554 -0.211 0.000 2.912 19 T HA 0.550 4.907 4.350 0.010 0.000 0.299 19 T C -2.844 171.749 174.700 -0.180 0.000 1.052 19 T CA -1.154 60.761 62.100 -0.309 0.000 0.996 19 T CB 2.018 70.340 68.868 -0.910 0.000 1.070 19 T HN 0.505 nan 8.240 nan 0.000 0.465 20 P HA 0.503 nan 4.420 nan 0.000 0.279 20 P C -1.186 176.081 177.300 -0.055 0.000 1.239 20 P CA -0.436 62.623 63.100 -0.068 0.000 0.789 20 P CB 0.841 32.509 31.700 -0.053 0.000 0.933 21 V N 2.629 122.507 119.914 -0.060 0.000 2.733 21 V HA 0.308 4.434 4.120 0.010 0.000 0.306 21 V C -0.068 175.961 176.094 -0.108 0.000 1.084 21 V CA -0.387 61.849 62.300 -0.107 0.000 0.905 21 V CB 2.304 34.041 31.823 -0.143 0.000 1.010 21 V HN 0.468 nan 8.190 nan 0.000 0.424 22 T N 6.193 120.679 114.554 -0.113 0.000 2.749 22 T HA 0.660 5.016 4.350 0.010 0.000 0.287 22 T C -0.270 174.369 174.700 -0.101 0.000 0.970 22 T CA -0.034 62.017 62.100 -0.081 0.000 0.980 22 T CB 0.504 69.341 68.868 -0.052 0.000 0.924 22 T HN 0.410 nan 8.240 nan 0.000 0.456 23 I N 2.276 122.794 120.570 -0.088 0.000 2.382 23 I HA 0.430 4.606 4.170 0.010 0.000 0.286 23 I C 1.105 177.229 176.117 0.011 0.000 1.002 23 I CA -0.702 60.529 61.300 -0.116 0.000 1.135 23 I CB 1.411 39.237 38.000 -0.289 0.000 1.288 23 I HN 0.865 nan 8.210 nan 0.000 0.448 24 G N 4.509 113.322 108.800 0.022 0.000 2.395 24 G HA2 -0.126 3.841 3.960 0.010 0.000 0.300 24 G HA3 -0.126 3.841 3.960 0.010 0.000 0.300 24 G C 1.042 175.979 174.900 0.062 0.000 0.998 24 G CA 0.788 45.936 45.100 0.080 0.000 1.046 24 G HN 1.454 nan 8.290 nan 0.000 0.513 25 G N -2.192 106.626 108.800 0.029 0.000 2.253 25 G HA2 -0.149 3.818 3.960 0.010 0.000 0.251 25 G HA3 -0.149 3.818 3.960 0.010 0.000 0.251 25 G C 0.517 175.431 174.900 0.024 0.000 0.998 25 G CA 0.882 45.996 45.100 0.023 0.000 0.621 25 G HN 1.689 nan 8.290 nan 0.000 0.524 26 T N 2.143 116.721 114.554 0.040 0.000 2.799 26 T HA 0.575 4.931 4.350 0.010 0.000 0.286 26 T C 0.119 174.826 174.700 0.013 0.000 0.973 26 T CA 0.311 62.434 62.100 0.038 0.000 1.035 26 T CB 1.724 70.641 68.868 0.082 0.000 0.932 26 T HN 0.208 nan 8.240 nan 0.000 0.469 27 T N 4.320 118.874 114.554 0.000 0.000 2.799 27 T HA 0.546 4.902 4.350 0.010 0.000 0.286 27 T C -0.351 174.338 174.700 -0.018 0.000 0.973 27 T CA -0.515 61.573 62.100 -0.020 0.000 1.035 27 T CB 0.401 69.256 68.868 -0.022 0.000 0.932 27 T HN 0.182 nan 8.240 nan 0.000 0.469 28 L N 3.624 124.827 121.223 -0.034 0.000 2.333 28 L HA 0.491 4.838 4.340 0.010 0.000 0.269 28 L C 0.113 176.953 176.870 -0.051 0.000 1.010 28 L CA -0.728 54.090 54.840 -0.036 0.000 0.818 28 L CB 1.600 43.635 42.059 -0.041 0.000 1.306 28 L HN 0.456 nan 8.230 nan 0.000 0.430 29 N N 2.860 121.527 118.700 -0.054 0.000 2.485 29 N HA 0.490 5.236 4.740 0.010 0.000 0.243 29 N C -1.093 174.383 175.510 -0.057 0.000 0.987 29 N CA -0.165 52.850 53.050 -0.058 0.000 0.940 29 N CB 0.996 39.445 38.487 -0.063 0.000 1.122 29 N HN 0.390 nan 8.380 nan 0.000 0.509 30 L N 1.364 122.569 121.223 -0.029 0.000 2.334 30 L HA 0.432 4.778 4.340 0.010 0.000 0.270 30 L C 0.510 177.421 176.870 0.068 0.000 1.018 30 L CA -0.992 53.839 54.840 -0.014 0.000 0.811 30 L CB 1.355 43.411 42.059 -0.004 0.000 1.271 30 L HN 0.352 nan 8.230 nan 0.000 0.443 31 N N 1.597 120.323 118.700 0.044 0.000 2.462 31 N HA 0.209 4.956 4.740 0.010 0.000 0.242 31 N C -1.001 174.636 175.510 0.212 0.000 1.010 31 N CA -0.322 52.800 53.050 0.121 0.000 0.939 31 N CB 0.295 38.824 38.487 0.071 0.000 1.127 31 N HN 0.152 nan 8.380 nan 0.000 0.509 32 F N 1.689 121.560 119.950 -0.131 0.000 2.506 32 F HA 0.166 4.700 4.527 0.012 0.000 0.371 32 F C 0.847 176.592 175.800 -0.091 0.000 1.078 32 F CA -0.616 57.231 58.000 -0.254 0.000 1.195 32 F CB 0.391 39.000 39.000 -0.651 0.000 1.099 32 F HN 0.385 nan 8.300 nan 0.000 0.548 33 D N 1.896 122.325 120.400 0.047 0.000 2.469 33 D HA 0.136 4.783 4.640 0.010 0.000 0.251 33 D C 0.756 177.133 176.300 0.128 0.000 1.173 33 D CA -0.361 53.715 54.000 0.126 0.000 0.882 33 D CB 0.977 41.867 40.800 0.149 0.000 1.129 33 D HN 0.527 nan 8.370 nan 0.000 0.549 34 T N 0.001 114.650 114.554 0.158 0.000 3.215 34 T HA 0.152 4.508 4.350 0.010 0.000 0.254 34 T C 1.438 176.419 174.700 0.468 0.000 1.149 34 T CA 0.293 62.529 62.100 0.228 0.000 1.042 34 T CB 0.133 69.021 68.868 0.033 0.000 0.966 34 T HN 0.303 nan 8.240 nan 0.000 0.534 35 G N 0.765 109.825 108.800 0.434 0.000 3.126 35 G HA2 0.427 4.393 3.960 0.010 0.000 0.224 35 G HA3 0.427 4.393 3.960 0.010 0.000 0.224 35 G C 0.262 175.522 174.900 0.600 0.000 1.142 35 G CA 0.109 45.532 45.100 0.540 0.000 0.759 35 G HN 0.775 nan 8.290 nan 0.000 0.550 36 S N -2.149 113.822 115.700 0.453 0.000 2.596 36 S HA 0.663 5.139 4.470 0.010 0.000 0.270 36 S C -0.198 174.557 174.600 0.258 0.000 1.155 36 S CA -0.009 58.429 58.200 0.397 0.000 0.827 36 S CB 1.754 65.256 63.200 0.503 0.000 1.130 36 S HN 0.615 nan 8.310 nan 0.000 0.467 37 A N 0.434 123.368 122.820 0.190 0.000 2.574 37 A HA 0.562 4.888 4.320 0.010 0.000 0.283 37 A C -0.696 176.937 177.584 0.082 0.000 1.270 37 A CA -0.308 51.800 52.037 0.119 0.000 0.945 37 A CB -0.573 18.485 19.000 0.097 0.000 1.127 37 A HN 0.717 nan 8.150 nan 0.000 0.522 38 D N -0.113 120.348 120.400 0.103 0.000 2.278 38 D HA 0.406 5.052 4.640 0.010 0.000 0.245 38 D C -0.753 175.536 176.300 -0.018 0.000 1.052 38 D CA -0.001 54.022 54.000 0.037 0.000 0.834 38 D CB 1.874 42.724 40.800 0.083 0.000 1.194 38 D HN 0.203 nan 8.370 nan 0.000 0.481 39 L N 4.949 126.095 121.223 -0.128 0.000 2.270 39 L HA 0.445 4.792 4.340 0.010 0.000 0.286 39 L C -1.079 175.647 176.870 -0.240 0.000 1.059 39 L CA -0.596 54.118 54.840 -0.211 0.000 0.839 39 L CB 0.071 42.006 42.059 -0.207 0.000 1.221 39 L HN 0.496 nan 8.230 nan 0.000 0.431 40 W N 6.177 127.255 121.300 -0.371 0.000 2.761 40 W HA 0.706 5.372 4.660 0.011 0.000 0.340 40 W C -1.737 174.665 176.519 -0.196 0.000 1.072 40 W CA -0.998 56.069 57.345 -0.464 0.000 1.215 40 W CB 1.109 30.086 29.460 -0.805 0.000 1.420 40 W HN 0.254 nan 8.180 nan 0.000 0.519 41 V N -0.099 119.939 119.914 0.206 0.000 3.007 41 V HA 0.576 4.702 4.120 0.010 0.000 0.311 41 V C -0.895 175.460 176.094 0.436 0.000 1.120 41 V CA -1.252 61.140 62.300 0.154 0.000 0.980 41 V CB 1.837 33.675 31.823 0.024 0.000 1.033 41 V HN 0.485 nan 8.190 nan 0.000 0.429 42 F N 2.895 122.940 119.950 0.158 0.000 2.563 42 F HA 0.586 5.120 4.527 0.011 0.000 0.363 42 F C 1.175 177.080 175.800 0.176 0.000 1.123 42 F CA 1.290 59.388 58.000 0.163 0.000 1.307 42 F CB 1.162 40.153 39.000 -0.017 0.000 1.115 42 F HN 0.994 nan 8.300 nan 0.000 0.592 43 S N -0.502 115.357 115.700 0.265 0.000 2.697 43 S HA 0.377 4.853 4.470 0.010 0.000 0.289 43 S C 0.504 175.172 174.600 0.113 0.000 1.149 43 S CA -0.122 58.196 58.200 0.196 0.000 0.850 43 S CB 1.291 64.600 63.200 0.181 0.000 1.151 43 S HN 0.617 nan 8.310 nan 0.000 0.491 44 T N -1.788 112.783 114.554 0.029 0.000 3.113 44 T HA 0.118 4.474 4.350 0.010 0.000 0.263 44 T C 0.837 175.547 174.700 0.016 0.000 1.143 44 T CA 0.919 63.024 62.100 0.010 0.000 1.090 44 T CB -0.629 68.208 68.868 -0.052 0.000 0.922 44 T HN 0.714 nan 8.240 nan 0.000 0.521 45 E N 0.461 120.679 120.200 0.030 0.000 2.435 45 E HA 0.235 4.591 4.350 0.010 0.000 0.195 45 E C 0.370 176.990 176.600 0.033 0.000 1.029 45 E CA -0.126 56.298 56.400 0.040 0.000 0.865 45 E CB -0.004 29.740 29.700 0.074 0.000 0.833 45 E HN 0.535 nan 8.360 nan 0.000 0.510 46 L N 1.671 122.916 121.223 0.037 0.000 2.466 46 L HA 0.186 4.532 4.340 0.010 0.000 0.257 46 L C -2.090 174.802 176.870 0.036 0.000 1.189 46 L CA -2.099 52.753 54.840 0.020 0.000 0.813 46 L CB 0.013 42.084 42.059 0.020 0.000 1.118 46 L HN -0.259 nan 8.230 nan 0.000 0.471 47 P HA -0.054 nan 4.420 nan 0.000 0.265 47 P C -0.081 177.255 177.300 0.060 0.000 1.193 47 P CA 0.191 63.314 63.100 0.039 0.000 0.765 47 P CB 0.824 32.546 31.700 0.036 0.000 0.823 48 A N 3.285 126.138 122.820 0.056 0.000 1.948 48 A HA -0.221 4.105 4.320 0.010 0.000 0.220 48 A C 2.081 179.715 177.584 0.084 0.000 1.177 48 A CA 2.384 54.461 52.037 0.066 0.000 0.636 48 A CB -1.568 17.462 19.000 0.049 0.000 0.815 48 A HN 0.610 nan 8.150 nan 0.000 0.449 49 S N -0.839 114.907 115.700 0.078 0.000 2.453 49 S HA -0.145 4.332 4.470 0.010 0.000 0.231 49 S C 1.689 176.367 174.600 0.131 0.000 1.005 49 S CA 1.141 59.395 58.200 0.090 0.000 0.949 49 S CB -0.338 62.906 63.200 0.073 0.000 0.774 49 S HN 0.715 nan 8.310 nan 0.000 0.510 50 Q N 0.570 120.456 119.800 0.143 0.000 2.389 50 Q HA 0.114 4.460 4.340 0.010 0.000 0.204 50 Q C 2.000 178.181 176.000 0.302 0.000 0.944 50 Q CA 0.553 56.480 55.803 0.207 0.000 0.908 50 Q CB -0.094 28.733 28.738 0.147 0.000 1.002 50 Q HN 0.716 nan 8.270 nan 0.000 0.493 51 Q N -0.077 119.871 119.800 0.247 0.000 2.378 51 Q HA 0.063 4.409 4.340 0.010 0.000 0.205 51 Q C 0.336 176.502 176.000 0.276 0.000 0.954 51 Q CA 0.016 55.982 55.803 0.272 0.000 0.901 51 Q CB 0.347 29.194 28.738 0.180 0.000 0.981 51 Q HN 0.024 nan 8.270 nan 0.000 0.483 52 S N -0.013 115.826 115.700 0.232 0.000 2.544 52 S HA 0.207 4.683 4.470 0.010 0.000 0.290 52 S C 0.988 175.672 174.600 0.140 0.000 1.276 52 S CA 0.816 59.113 58.200 0.161 0.000 1.075 52 S CB 0.339 63.611 63.200 0.121 0.000 0.849 52 S HN 0.664 nan 8.310 nan 0.000 0.494 53 G N 3.109 111.920 108.800 0.018 0.000 2.159 53 G HA2 -0.174 3.793 3.960 0.010 0.000 0.256 53 G HA3 -0.174 3.793 3.960 0.010 0.000 0.256 53 G C -0.027 174.644 174.900 -0.381 0.000 0.977 53 G CA 0.055 45.063 45.100 -0.153 0.000 0.652 53 G HN 0.776 nan 8.290 nan 0.000 0.531 54 H N -0.465 118.555 119.070 -0.083 0.000 2.834 54 H HA 0.614 5.177 4.556 0.011 0.000 0.369 54 H C -0.591 174.691 175.328 -0.077 0.000 1.174 54 H CA -0.210 55.740 56.048 -0.164 0.000 1.165 54 H CB 1.861 31.420 29.762 -0.338 0.000 1.820 54 H HN 0.129 nan 8.280 nan 0.000 0.558 55 S N 1.536 117.269 115.700 0.055 0.000 2.480 55 S HA 0.360 4.836 4.470 0.010 0.000 0.286 55 S C 0.186 174.853 174.600 0.112 0.000 1.180 55 S CA -0.751 57.482 58.200 0.055 0.000 1.075 55 S CB 0.826 64.037 63.200 0.019 0.000 0.996 55 S HN 0.438 nan 8.310 nan 0.000 0.487 56 V N 1.965 121.956 119.914 0.129 0.000 2.864 56 V HA 0.638 4.764 4.120 0.010 0.000 0.314 56 V C -0.942 175.262 176.094 0.182 0.000 1.073 56 V CA -1.136 61.274 62.300 0.184 0.000 0.956 56 V CB 1.308 33.240 31.823 0.182 0.000 1.023 56 V HN 0.846 nan 8.190 nan 0.000 0.435 57 Y N 2.809 123.138 120.300 0.049 0.000 2.308 57 Y HA 0.444 5.000 4.550 0.010 0.000 0.329 57 Y C 0.439 176.314 175.900 -0.042 0.000 1.111 57 Y CA -0.240 57.854 58.100 -0.010 0.000 1.179 57 Y CB 1.180 39.633 38.460 -0.012 0.000 1.201 57 Y HN 0.950 nan 8.280 nan 0.000 0.483 58 N N 7.815 126.191 118.700 -0.540 0.000 2.558 58 N HA 0.260 5.006 4.740 0.010 0.000 0.242 58 N C -2.336 172.609 175.510 -0.942 0.000 0.979 58 N CA -2.078 50.643 53.050 -0.548 0.000 0.931 58 N CB 1.462 39.797 38.487 -0.254 0.000 1.122 58 N HN 0.455 nan 8.380 nan 0.000 0.508 59 P HA -0.133 nan 4.420 nan 0.000 0.218 59 P C 1.410 178.310 177.300 -0.667 0.000 1.149 59 P CA 0.992 63.304 63.100 -1.313 0.000 0.817 59 P CB 0.188 30.778 31.700 -1.850 0.000 0.785 60 S N -0.694 114.753 115.700 -0.422 0.000 2.453 60 S HA -0.019 4.457 4.470 0.010 0.000 0.231 60 S C 2.018 176.546 174.600 -0.121 0.000 1.005 60 S CA 0.902 59.002 58.200 -0.167 0.000 0.949 60 S CB -1.149 61.991 63.200 -0.100 0.000 0.774 60 S HN 0.100 nan 8.310 nan 0.000 0.510 61 A N 1.790 124.508 122.820 -0.169 0.000 1.898 61 A HA 0.068 4.395 4.320 0.010 0.000 0.216 61 A C 2.387 179.939 177.584 -0.052 0.000 1.181 61 A CA 1.894 53.873 52.037 -0.098 0.000 0.620 61 A CB -0.809 18.126 19.000 -0.110 0.000 0.819 61 A HN 0.837 nan 8.150 nan 0.000 0.442 62 T N -5.029 109.497 114.554 -0.047 0.000 3.046 62 T HA 0.374 4.730 4.350 0.010 0.000 0.270 62 T C 0.897 175.649 174.700 0.086 0.000 0.920 62 T CA 0.538 62.658 62.100 0.033 0.000 0.874 62 T CB -0.379 68.529 68.868 0.067 0.000 1.214 62 T HN 0.577 nan 8.240 nan 0.000 0.536 63 G N 1.867 110.717 108.800 0.083 0.000 2.467 63 G HA2 0.516 4.482 3.960 0.010 0.000 0.257 63 G HA3 0.516 4.482 3.960 0.010 0.000 0.257 63 G C -0.656 174.419 174.900 0.292 0.000 1.227 63 G CA -0.508 44.729 45.100 0.229 0.000 0.835 63 G HN 0.111 nan 8.290 nan 0.000 0.556 64 K N 1.410 121.987 120.400 0.295 0.000 2.263 64 K HA 0.223 4.549 4.320 0.010 0.000 0.272 64 K C 0.185 176.894 176.600 0.181 0.000 1.033 64 K CA -0.440 55.964 56.287 0.195 0.000 0.884 64 K CB 1.887 34.442 32.500 0.093 0.000 1.107 64 K HN 0.759 nan 8.250 nan 0.000 0.460 65 E N 3.171 123.429 120.200 0.097 0.000 2.360 65 E HA 0.069 4.425 4.350 0.010 0.000 0.269 65 E C -0.575 175.836 176.600 -0.316 0.000 1.022 65 E CA -0.249 55.919 56.400 -0.387 0.000 0.887 65 E CB 0.578 30.138 29.700 -0.234 0.000 0.990 65 E HN 0.380 nan 8.360 nan 0.000 0.426 66 L N 4.285 125.259 121.223 -0.415 0.000 2.315 66 L HA 0.159 4.505 4.340 0.010 0.000 0.278 66 L C 0.325 177.090 176.870 -0.175 0.000 1.088 66 L CA -0.428 54.174 54.840 -0.397 0.000 0.899 66 L CB 0.885 42.493 42.059 -0.752 0.000 1.277 66 L HN 0.437 nan 8.230 nan 0.000 0.431 67 S N 1.937 117.596 115.700 -0.069 0.000 2.537 67 S HA 0.291 4.768 4.470 0.010 0.000 0.286 67 S C 1.266 175.958 174.600 0.152 0.000 1.299 67 S CA 0.825 59.035 58.200 0.017 0.000 1.067 67 S CB 0.452 63.658 63.200 0.011 0.000 0.864 67 S HN 0.980 nan 8.310 nan 0.000 0.494 68 G N 3.222 112.086 108.800 0.106 0.000 2.179 68 G HA2 -0.241 3.725 3.960 0.010 0.000 0.260 68 G HA3 -0.241 3.725 3.960 0.010 0.000 0.260 68 G C -0.195 174.765 174.900 0.099 0.000 0.977 68 G CA 0.334 45.485 45.100 0.086 0.000 0.641 68 G HN 0.674 nan 8.290 nan 0.000 0.533 69 Y N 1.381 121.657 120.300 -0.040 0.000 2.352 69 Y HA 0.638 5.194 4.550 0.010 0.000 0.326 69 Y C 1.079 176.993 175.900 0.023 0.000 1.166 69 Y CA 0.080 58.176 58.100 -0.006 0.000 1.182 69 Y CB 1.927 40.382 38.460 -0.008 0.000 1.216 69 Y HN 0.384 nan 8.280 nan 0.000 0.474 70 T N -0.203 114.452 114.554 0.169 0.000 2.865 70 T HA 0.720 5.076 4.350 0.010 0.000 0.294 70 T C -1.286 173.557 174.700 0.240 0.000 1.119 70 T CA -0.909 61.264 62.100 0.120 0.000 1.007 70 T CB 2.075 70.927 68.868 -0.027 0.000 1.225 70 T HN 0.779 nan 8.240 nan 0.000 0.515 71 W N -0.589 120.712 121.300 0.002 0.000 3.118 71 W HA 0.760 5.426 4.660 0.010 0.000 0.328 71 W C -1.891 174.593 176.519 -0.060 0.000 1.239 71 W CA -1.122 56.216 57.345 -0.012 0.000 1.176 71 W CB 1.041 30.511 29.460 0.017 0.000 1.433 71 W HN 0.957 nan 8.180 nan 0.000 0.562 72 S N 2.378 118.100 115.700 0.036 0.000 2.605 72 S HA 0.606 5.082 4.470 0.010 0.000 0.279 72 S C -1.844 172.754 174.600 -0.005 0.000 1.166 72 S CA -0.497 57.601 58.200 -0.170 0.000 0.975 72 S CB 1.016 64.113 63.200 -0.173 0.000 1.111 72 S HN 0.585 nan 8.310 nan 0.000 0.465 73 I N 2.998 123.538 120.570 -0.049 0.000 2.769 73 I HA 0.683 4.860 4.170 0.010 0.000 0.298 73 I C -0.973 175.028 176.117 -0.193 0.000 1.128 73 I CA -0.215 61.027 61.300 -0.098 0.000 1.031 73 I CB 2.280 40.252 38.000 -0.047 0.000 1.235 73 I HN 0.573 nan 8.210 nan 0.000 0.423 74 S N 4.902 120.466 115.700 -0.226 0.000 2.519 74 S HA 0.581 5.057 4.470 0.010 0.000 0.309 74 S C -1.110 173.370 174.600 -0.200 0.000 1.100 74 S CA -0.305 57.816 58.200 -0.132 0.000 1.059 74 S CB 0.973 64.161 63.200 -0.020 0.000 1.008 74 S HN 0.436 nan 8.310 nan 0.000 0.478 75 Y N 0.575 121.003 120.300 0.213 0.000 2.496 75 Y HA 0.434 4.990 4.550 0.012 0.000 0.325 75 Y C 1.858 177.850 175.900 0.154 0.000 1.271 75 Y CA -0.457 57.777 58.100 0.223 0.000 1.368 75 Y CB 0.407 39.036 38.460 0.281 0.000 1.415 75 Y HN 0.750 nan 8.280 nan 0.000 0.527 76 G N -0.129 108.871 108.800 0.334 0.000 2.450 76 G HA2 -0.261 3.706 3.960 0.010 0.000 0.220 76 G HA3 -0.261 3.706 3.960 0.010 0.000 0.220 76 G C 0.728 175.702 174.900 0.123 0.000 1.130 76 G CA 1.219 46.430 45.100 0.185 0.000 0.760 76 G HN 0.758 nan 8.290 nan 0.000 0.557 77 D N -1.078 119.403 120.400 0.135 0.000 2.325 77 D HA 0.271 4.917 4.640 0.010 0.000 0.225 77 D C 1.627 177.962 176.300 0.058 0.000 1.096 77 D CA 0.397 54.435 54.000 0.064 0.000 0.844 77 D CB -0.424 40.394 40.800 0.031 0.000 0.925 77 D HN 0.445 nan 8.370 nan 0.000 0.513 78 G N 0.216 109.075 108.800 0.098 0.000 2.199 78 G HA2 -0.300 3.666 3.960 0.010 0.000 0.254 78 G HA3 -0.300 3.666 3.960 0.010 0.000 0.254 78 G C 0.462 175.425 174.900 0.105 0.000 0.982 78 G CA 0.383 45.531 45.100 0.080 0.000 0.632 78 G HN 0.831 nan 8.290 nan 0.000 0.529 79 S N -0.042 115.741 115.700 0.139 0.000 2.593 79 S HA 0.766 5.242 4.470 0.010 0.000 0.269 79 S C 0.251 175.105 174.600 0.422 0.000 1.334 79 S CA 0.845 59.129 58.200 0.141 0.000 1.015 79 S CB 1.942 65.005 63.200 -0.227 0.000 0.912 79 S HN 2.045 nan 8.310 nan 0.000 0.541 80 S N -0.202 115.770 115.700 0.453 0.000 2.588 80 S HA 0.899 5.375 4.470 0.010 0.000 0.269 80 S C -0.878 173.832 174.600 0.184 0.000 1.157 80 S CA -0.553 57.830 58.200 0.306 0.000 0.824 80 S CB 1.108 64.354 63.200 0.077 0.000 1.126 80 S HN 2.023 nan 8.310 nan 0.000 0.464 81 A N 0.554 123.297 122.820 -0.128 0.000 2.608 81 A HA 0.959 5.285 4.320 0.010 0.000 0.292 81 A C -0.553 176.539 177.584 -0.820 0.000 1.066 81 A CA -0.198 51.532 52.037 -0.513 0.000 0.676 81 A CB 0.996 19.388 19.000 -1.014 0.000 1.277 81 A HN 2.363 nan 8.150 nan 0.000 0.413 82 S N -0.665 114.305 115.700 -1.216 0.000 2.615 82 S HA 0.983 5.459 4.470 0.010 0.000 0.269 82 S C -0.103 173.512 174.600 -1.643 0.000 1.161 82 S CA 0.232 57.409 58.200 -1.705 0.000 0.817 82 S CB 1.071 63.786 63.200 -0.809 0.000 1.131 82 S HN 2.766 nan 8.310 nan 0.000 0.467 83 G N 0.867 108.681 108.800 -1.644 0.000 2.399 83 G HA2 0.411 4.377 3.960 0.010 0.000 0.256 83 G HA3 0.411 4.377 3.960 0.010 0.000 0.256 83 G C -1.710 173.052 174.900 -0.230 0.000 1.236 83 G CA -0.268 44.498 45.100 -0.557 0.000 0.914 83 G HN 1.261 nan 8.290 nan 0.000 0.482 84 N N -2.170 116.712 118.700 0.304 0.000 2.815 84 N HA 0.760 5.506 4.740 0.010 0.000 0.315 84 N C -1.214 174.572 175.510 0.460 0.000 1.320 84 N CA -0.913 52.331 53.050 0.323 0.000 0.846 84 N CB 2.658 41.239 38.487 0.157 0.000 1.344 84 N HN 0.511 nan 8.380 nan 0.000 0.593 85 V N 0.184 120.176 119.914 0.130 0.000 2.709 85 V HA 0.569 4.695 4.120 0.010 0.000 0.308 85 V C -1.388 174.516 176.094 -0.316 0.000 1.062 85 V CA -0.643 61.695 62.300 0.063 0.000 0.901 85 V CB 1.079 32.960 31.823 0.097 0.000 1.003 85 V HN 0.583 nan 8.190 nan 0.000 0.425 86 F N 0.734 120.735 119.950 0.086 0.000 2.620 86 F HA 0.774 5.307 4.527 0.011 0.000 0.320 86 F C 0.459 176.272 175.800 0.022 0.000 1.069 86 F CA -0.722 57.323 58.000 0.074 0.000 0.953 86 F CB 2.319 41.429 39.000 0.183 0.000 1.322 86 F HN 0.547 nan 8.300 nan 0.000 0.479 87 T N -1.482 113.186 114.554 0.191 0.000 2.855 87 T HA 0.722 5.078 4.350 0.010 0.000 0.281 87 T C -1.221 173.565 174.700 0.143 0.000 1.007 87 T CA -0.448 61.712 62.100 0.099 0.000 1.009 87 T CB 2.197 71.080 68.868 0.025 0.000 0.983 87 T HN 0.562 nan 8.240 nan 0.000 0.455 88 D N 0.266 120.715 120.400 0.082 0.000 2.768 88 D HA 0.384 5.030 4.640 0.010 0.000 0.327 88 D C -0.952 175.358 176.300 0.017 0.000 1.302 88 D CA -0.401 53.645 54.000 0.077 0.000 0.897 88 D CB 2.180 43.039 40.800 0.100 0.000 1.420 88 D HN 0.747 nan 8.370 nan 0.000 0.494 89 S N -0.065 115.637 115.700 0.004 0.000 2.499 89 S HA 0.659 5.135 4.470 0.010 0.000 0.279 89 S C -0.364 174.178 174.600 -0.098 0.000 1.219 89 S CA -0.537 57.616 58.200 -0.079 0.000 1.062 89 S CB 1.131 64.276 63.200 -0.091 0.000 0.978 89 S HN 0.244 nan 8.310 nan 0.000 0.489 90 V N 3.350 123.201 119.914 -0.105 0.000 2.483 90 V HA 0.504 4.630 4.120 0.010 0.000 0.297 90 V C -0.213 175.843 176.094 -0.063 0.000 1.027 90 V CA -0.509 61.730 62.300 -0.103 0.000 0.855 90 V CB 1.917 33.681 31.823 -0.097 0.000 0.995 90 V HN 1.047 nan 8.190 nan 0.000 0.424 91 T N 4.473 118.949 114.554 -0.129 0.000 2.792 91 T HA 0.651 5.008 4.350 0.010 0.000 0.280 91 T C -0.548 174.041 174.700 -0.185 0.000 0.990 91 T CA -0.406 61.635 62.100 -0.098 0.000 0.960 91 T CB 1.612 70.441 68.868 -0.066 0.000 0.939 91 T HN 0.345 nan 8.240 nan 0.000 0.439 92 V N 2.377 122.173 119.914 -0.198 0.000 2.483 92 V HA 0.629 4.756 4.120 0.010 0.000 0.297 92 V C 0.962 177.027 176.094 -0.048 0.000 1.027 92 V CA -0.598 61.555 62.300 -0.245 0.000 0.855 92 V CB 1.351 32.772 31.823 -0.670 0.000 0.995 92 V HN 1.175 nan 8.190 nan 0.000 0.424 93 G N 3.583 112.402 108.800 0.033 0.000 2.379 93 G HA2 0.031 3.998 3.960 0.010 0.000 0.297 93 G HA3 0.031 3.998 3.960 0.010 0.000 0.297 93 G C 1.220 176.183 174.900 0.105 0.000 1.004 93 G CA 0.913 46.083 45.100 0.116 0.000 0.921 93 G HN 2.394 nan 8.290 nan 0.000 0.511 94 G N -3.308 105.526 108.800 0.057 0.000 2.162 94 G HA2 -0.061 3.905 3.960 0.010 0.000 0.260 94 G HA3 -0.061 3.905 3.960 0.010 0.000 0.260 94 G C 0.396 175.331 174.900 0.060 0.000 0.976 94 G CA 0.590 45.720 45.100 0.051 0.000 0.655 94 G HN 1.639 nan 8.290 nan 0.000 0.533 95 V N 1.335 121.295 119.914 0.076 0.000 2.394 95 V HA 0.646 4.772 4.120 0.010 0.000 0.282 95 V C 0.480 176.632 176.094 0.098 0.000 1.031 95 V CA 0.048 62.401 62.300 0.088 0.000 0.881 95 V CB 1.718 33.610 31.823 0.115 0.000 0.982 95 V HN 0.266 nan 8.190 nan 0.000 0.451 96 T N 4.395 118.963 114.554 0.023 0.000 2.797 96 T HA 0.661 5.018 4.350 0.010 0.000 0.279 96 T C -0.028 174.590 174.700 -0.138 0.000 0.991 96 T CA -0.290 61.771 62.100 -0.065 0.000 0.979 96 T CB 1.534 70.282 68.868 -0.200 0.000 0.943 96 T HN 0.860 nan 8.240 nan 0.000 0.444 97 A N 3.778 126.530 122.820 -0.114 0.000 2.260 97 A HA 0.555 4.881 4.320 0.010 0.000 0.314 97 A C -0.191 177.268 177.584 -0.208 0.000 1.257 97 A CA -0.701 51.242 52.037 -0.157 0.000 0.871 97 A CB 0.238 19.165 19.000 -0.122 0.000 1.166 97 A HN 0.904 nan 8.150 nan 0.000 0.522 98 H N 1.133 120.186 119.070 -0.029 0.000 2.487 98 H HA 0.402 4.964 4.556 0.011 0.000 0.333 98 H C 1.266 176.582 175.328 -0.020 0.000 1.114 98 H CA 0.734 56.774 56.048 -0.013 0.000 1.310 98 H CB 1.535 31.289 29.762 -0.013 0.000 1.462 98 H HN 1.229 nan 8.280 nan 0.000 0.516 99 G N 2.824 111.683 108.800 0.098 0.000 2.198 99 G HA2 -0.299 3.667 3.960 0.010 0.000 0.260 99 G HA3 -0.299 3.667 3.960 0.010 0.000 0.260 99 G C 0.368 175.273 174.900 0.010 0.000 1.025 99 G CA 0.475 45.603 45.100 0.047 0.000 0.769 99 G HN 0.627 nan 8.290 nan 0.000 0.507 100 Q N 0.419 120.218 119.800 -0.001 0.000 2.311 100 Q HA 0.625 4.971 4.340 0.010 0.000 0.272 100 Q C 0.644 176.631 176.000 -0.021 0.000 1.012 100 Q CA 0.542 56.336 55.803 -0.015 0.000 0.891 100 Q CB 0.724 29.464 28.738 0.003 0.000 1.201 100 Q HN 1.259 nan 8.270 nan 0.000 0.391 101 A N 4.212 127.014 122.820 -0.030 0.000 2.491 101 A HA 0.411 4.737 4.320 0.010 0.000 0.261 101 A C -0.722 176.827 177.584 -0.057 0.000 1.101 101 A CA -0.380 51.637 52.037 -0.035 0.000 0.772 101 A CB 0.173 19.149 19.000 -0.040 0.000 1.043 101 A HN 0.558 nan 8.150 nan 0.000 0.501 102 V N 4.728 124.622 119.914 -0.033 0.000 2.378 102 V HA 0.209 4.336 4.120 0.010 0.000 0.288 102 V C -0.024 176.070 176.094 0.001 0.000 1.016 102 V CA -0.408 61.833 62.300 -0.097 0.000 0.840 102 V CB 1.233 32.922 31.823 -0.225 0.000 0.994 102 V HN 0.956 nan 8.190 nan 0.000 0.431 103 Q N 3.625 123.323 119.800 -0.170 0.000 2.389 103 Q HA 0.580 4.926 4.340 0.010 0.000 0.244 103 Q C 0.211 176.238 176.000 0.045 0.000 1.056 103 Q CA -0.221 55.365 55.803 -0.361 0.000 0.908 103 Q CB 1.411 29.363 28.738 -1.310 0.000 1.273 103 Q HN 0.868 nan 8.270 nan 0.000 0.471 104 A N 2.250 125.363 122.820 0.489 0.000 2.362 104 A HA 0.567 4.893 4.320 0.010 0.000 0.276 104 A C 0.115 178.101 177.584 0.670 0.000 1.153 104 A CA -0.445 51.925 52.037 0.555 0.000 0.813 104 A CB 0.459 19.791 19.000 0.553 0.000 1.081 104 A HN 0.762 nan 8.150 nan 0.000 0.507 105 A N 2.371 125.523 122.820 0.554 0.000 2.450 105 A HA 0.403 4.729 4.320 0.010 0.000 0.255 105 A C 0.730 178.370 177.584 0.095 0.000 1.096 105 A CA -0.085 52.148 52.037 0.327 0.000 0.778 105 A CB 0.176 19.222 19.000 0.076 0.000 1.031 105 A HN 0.951 nan 8.150 nan 0.000 0.494 106 Q N 0.143 119.912 119.800 -0.052 0.000 2.423 106 Q HA 0.091 4.437 4.340 0.010 0.000 0.231 106 Q C 0.551 176.465 176.000 -0.143 0.000 0.894 106 Q CA 0.506 56.263 55.803 -0.077 0.000 0.938 106 Q CB 0.514 29.203 28.738 -0.083 0.000 1.079 106 Q HN 0.882 nan 8.270 nan 0.000 0.552 107 Q N 1.013 120.672 119.800 -0.236 0.000 2.359 107 Q HA 0.562 4.909 4.340 0.010 0.000 0.274 107 Q C -1.612 174.225 176.000 -0.272 0.000 1.074 107 Q CA -0.647 55.028 55.803 -0.213 0.000 0.810 107 Q CB 1.922 30.535 28.738 -0.208 0.000 1.342 107 Q HN 0.237 nan 8.270 nan 0.000 0.427 108 I N -0.109 120.359 120.570 -0.170 0.000 2.686 108 I HA 0.610 4.787 4.170 0.010 0.000 0.295 108 I C -0.257 175.904 176.117 0.074 0.000 1.114 108 I CA -0.930 60.315 61.300 -0.092 0.000 1.038 108 I CB 2.262 40.175 38.000 -0.145 0.000 1.238 108 I HN 0.711 nan 8.210 nan 0.000 0.420 109 S N 3.785 119.608 115.700 0.204 0.000 2.634 109 S HA 0.563 5.039 4.470 0.010 0.000 0.261 109 S C 1.377 176.061 174.600 0.141 0.000 1.271 109 S CA -0.057 58.222 58.200 0.133 0.000 0.985 109 S CB 1.483 64.753 63.200 0.117 0.000 0.968 109 S HN 1.025 nan 8.310 nan 0.000 0.568 110 A N 0.244 123.111 122.820 0.078 0.000 1.948 110 A HA -0.164 4.162 4.320 0.010 0.000 0.220 110 A C 2.286 179.909 177.584 0.065 0.000 1.177 110 A CA 1.747 53.828 52.037 0.073 0.000 0.636 110 A CB -1.221 17.804 19.000 0.041 0.000 0.815 110 A HN 0.870 nan 8.150 nan 0.000 0.449 111 Q N -0.944 118.841 119.800 -0.025 0.000 2.077 111 Q HA -0.213 4.133 4.340 0.010 0.000 0.206 111 Q C 1.870 177.828 176.000 -0.070 0.000 0.989 111 Q CA 2.138 57.863 55.803 -0.130 0.000 0.853 111 Q CB -0.272 28.268 28.738 -0.331 0.000 0.907 111 Q HN 0.764 nan 8.270 nan 0.000 0.418 112 F N 0.510 120.599 119.950 0.231 0.000 2.259 112 F HA -0.139 4.394 4.527 0.010 0.000 0.298 112 F C 2.601 178.651 175.800 0.417 0.000 1.088 112 F CA 0.750 58.971 58.000 0.367 0.000 1.358 112 F CB -0.045 39.219 39.000 0.441 0.000 1.040 112 F HN 0.141 nan 8.300 nan 0.000 0.505 113 Q N 0.145 120.216 119.800 0.450 0.000 2.135 113 Q HA -0.247 4.099 4.340 0.010 0.000 0.204 113 Q C 1.865 178.059 176.000 0.323 0.000 0.981 113 Q CA 1.556 57.580 55.803 0.369 0.000 0.856 113 Q CB -0.304 28.572 28.738 0.231 0.000 0.902 113 Q HN 0.549 nan 8.270 nan 0.000 0.425 114 Q N 0.070 120.012 119.800 0.236 0.000 2.408 114 Q HA -0.015 4.331 4.340 0.010 0.000 0.205 114 Q C -0.182 175.920 176.000 0.170 0.000 0.919 114 Q CA -0.014 55.889 55.803 0.167 0.000 0.932 114 Q CB 0.478 29.275 28.738 0.098 0.000 1.058 114 Q HN 0.135 nan 8.270 nan 0.000 0.517 115 D N 0.808 121.350 120.400 0.237 0.000 2.411 115 D HA 0.000 4.646 4.640 0.010 0.000 0.225 115 D C 0.494 176.908 176.300 0.190 0.000 1.156 115 D CA 0.026 54.145 54.000 0.198 0.000 0.874 115 D CB 1.025 41.963 40.800 0.230 0.000 1.034 115 D HN 0.093 nan 8.370 nan 0.000 0.502 116 T N 0.337 114.901 114.554 0.017 0.000 3.122 116 T HA 0.075 4.432 4.350 0.010 0.000 0.250 116 T C 1.089 175.657 174.700 -0.219 0.000 1.067 116 T CA -0.316 61.627 62.100 -0.261 0.000 0.966 116 T CB -0.040 68.632 68.868 -0.326 0.000 1.002 116 T HN 0.155 nan 8.240 nan 0.000 0.542 117 N N 2.574 121.233 118.700 -0.067 0.000 2.409 117 N HA 0.031 4.777 4.740 0.010 0.000 0.179 117 N C 0.401 175.881 175.510 -0.050 0.000 1.032 117 N CA 0.622 53.638 53.050 -0.058 0.000 0.898 117 N CB -0.042 38.437 38.487 -0.013 0.000 0.971 117 N HN 0.813 nan 8.380 nan 0.000 0.441 118 N N -1.010 117.683 118.700 -0.012 0.000 2.509 118 N HA 0.232 4.978 4.740 0.010 0.000 0.280 118 N C -1.106 174.365 175.510 -0.065 0.000 1.306 118 N CA -0.633 52.400 53.050 -0.027 0.000 0.782 118 N CB 1.045 39.536 38.487 0.006 0.000 1.493 118 N HN -0.316 nan 8.380 nan 0.000 0.498 119 D N -1.075 119.260 120.400 -0.108 0.000 2.501 119 D HA 0.372 5.018 4.640 0.010 0.000 0.226 119 D C 0.238 176.495 176.300 -0.070 0.000 1.198 119 D CA 0.239 54.139 54.000 -0.166 0.000 0.830 119 D CB 0.318 41.081 40.800 -0.061 0.000 1.014 119 D HN 0.843 nan 8.370 nan 0.000 0.496 120 G N 0.090 108.722 108.800 -0.280 0.000 2.334 120 G HA2 0.133 4.100 3.960 0.010 0.000 0.315 120 G HA3 0.133 4.100 3.960 0.010 0.000 0.315 120 G C -1.993 172.456 174.900 -0.753 0.000 1.284 120 G CA -1.027 43.508 45.100 -0.942 0.000 0.985 120 G HN 0.046 nan 8.290 nan 0.000 0.504 121 L N -0.312 120.285 121.223 -1.042 0.000 2.354 121 L HA 0.836 5.183 4.340 0.010 0.000 0.269 121 L C -0.215 176.402 176.870 -0.421 0.000 1.005 121 L CA -0.748 53.767 54.840 -0.542 0.000 0.819 121 L CB 1.907 43.710 42.059 -0.427 0.000 1.311 121 L HN 0.719 nan 8.230 nan 0.000 0.423 122 L N 2.247 123.276 121.223 -0.323 0.000 2.316 122 L HA 0.721 5.067 4.340 0.010 0.000 0.280 122 L C 0.243 176.900 176.870 -0.355 0.000 1.006 122 L CA -0.305 54.256 54.840 -0.465 0.000 0.836 122 L CB 1.083 42.622 42.059 -0.865 0.000 1.221 122 L HN 0.678 nan 8.230 nan 0.000 0.418 123 G N 4.501 113.189 108.800 -0.188 0.000 2.432 123 G HA2 0.416 4.382 3.960 0.010 0.000 0.257 123 G HA3 0.416 4.382 3.960 0.010 0.000 0.257 123 G C 0.044 174.884 174.900 -0.101 0.000 1.238 123 G CA -0.387 44.678 45.100 -0.059 0.000 0.838 123 G HN 0.726 nan 8.290 nan 0.000 0.547 124 L N 1.459 122.656 121.223 -0.044 0.000 3.333 124 L HA 0.313 4.659 4.340 0.010 0.000 0.299 124 L C 1.481 178.494 176.870 0.238 0.000 1.256 124 L CA -0.325 54.478 54.840 -0.062 0.000 1.037 124 L CB 0.210 41.992 42.059 -0.463 0.000 1.423 124 L HN 0.634 nan 8.230 nan 0.000 0.605 125 A N -0.132 122.848 122.820 0.266 0.000 2.251 125 A HA 0.489 4.815 4.320 0.010 0.000 0.278 125 A C -0.302 177.293 177.584 0.018 0.000 1.206 125 A CA -0.142 52.066 52.037 0.286 0.000 0.822 125 A CB 0.067 19.269 19.000 0.336 0.000 1.187 125 A HN 0.078 nan 8.150 nan 0.000 0.504 126 F N -0.199 119.752 119.950 0.001 0.000 2.459 126 F HA 0.181 4.714 4.527 0.011 0.000 0.346 126 F C 1.853 177.654 175.800 0.002 0.000 1.128 126 F CA 0.750 58.732 58.000 -0.030 0.000 1.268 126 F CB 0.767 39.661 39.000 -0.176 0.000 1.161 126 F HN 0.481 nan 8.300 nan 0.000 0.583 127 S N 0.319 116.133 115.700 0.190 0.000 2.442 127 S HA -0.192 4.284 4.470 0.010 0.000 0.236 127 S C 2.188 176.835 174.600 0.079 0.000 1.007 127 S CA 1.256 59.521 58.200 0.109 0.000 0.965 127 S CB -0.464 62.789 63.200 0.089 0.000 0.773 127 S HN 0.773 nan 8.310 nan 0.000 0.504 128 S N 2.157 117.901 115.700 0.074 0.000 2.465 128 S HA -0.084 4.392 4.470 0.010 0.000 0.241 128 S C 1.490 176.085 174.600 -0.009 0.000 1.000 128 S CA 1.037 59.246 58.200 0.016 0.000 0.964 128 S CB -0.846 62.339 63.200 -0.026 0.000 0.763 128 S HN 0.796 nan 8.310 nan 0.000 0.512 129 I N -1.075 119.489 120.570 -0.011 0.000 3.941 129 I HA 0.315 4.491 4.170 0.010 0.000 0.335 129 I C 0.323 176.453 176.117 0.021 0.000 1.402 129 I CA -0.736 60.546 61.300 -0.031 0.000 1.112 129 I CB -0.319 37.604 38.000 -0.129 0.000 1.043 129 I HN 0.085 nan 8.210 nan 0.000 0.395 130 N N 2.784 121.509 118.700 0.042 0.000 2.454 130 N HA -0.075 4.671 4.740 0.010 0.000 0.254 130 N C 1.096 176.647 175.510 0.068 0.000 1.228 130 N CA 1.161 54.247 53.050 0.060 0.000 0.900 130 N CB 1.162 39.682 38.487 0.055 0.000 1.089 130 N HN 0.405 nan 8.380 nan 0.000 0.449 131 T N -0.349 114.263 114.554 0.097 0.000 3.107 131 T HA 0.070 4.426 4.350 0.010 0.000 0.249 131 T C 0.828 175.617 174.700 0.148 0.000 1.096 131 T CA -0.244 61.926 62.100 0.117 0.000 1.012 131 T CB -0.166 68.792 68.868 0.150 0.000 0.977 131 T HN 0.181 nan 8.240 nan 0.000 0.527 132 V N 2.998 123.007 119.914 0.159 0.000 2.617 132 V HA 0.162 4.288 4.120 0.010 0.000 0.304 132 V C 0.083 176.253 176.094 0.126 0.000 1.040 132 V CA 0.125 62.544 62.300 0.199 0.000 1.149 132 V CB 0.448 32.398 31.823 0.211 0.000 0.914 132 V HN 0.524 nan 8.190 nan 0.000 0.487 133 Q N 7.191 127.042 119.800 0.086 0.000 2.342 133 Q HA 0.376 4.722 4.340 0.010 0.000 0.267 133 Q C -1.888 173.941 176.000 -0.285 0.000 1.038 133 Q CA -1.929 53.837 55.803 -0.061 0.000 0.832 133 Q CB 2.328 31.036 28.738 -0.050 0.000 1.323 133 Q HN 0.434 nan 8.270 nan 0.000 0.448 134 P HA 0.011 nan 4.420 nan 0.000 0.251 134 P C -0.458 176.735 177.300 -0.179 0.000 1.223 134 P CA 0.524 63.434 63.100 -0.316 0.000 0.796 134 P CB 1.014 32.507 31.700 -0.345 0.000 1.068 135 Q N 0.442 120.176 119.800 -0.111 0.000 2.330 135 Q HA 0.356 4.703 4.340 0.010 0.000 0.269 135 Q C 0.062 176.152 176.000 0.151 0.000 1.022 135 Q CA -0.641 55.207 55.803 0.074 0.000 0.796 135 Q CB 2.155 30.984 28.738 0.152 0.000 1.271 135 Q HN 0.027 nan 8.270 nan 0.000 0.450 136 S N 2.362 118.115 115.700 0.089 0.000 2.593 136 S HA 0.270 4.746 4.470 0.010 0.000 0.269 136 S C -0.014 174.641 174.600 0.092 0.000 1.334 136 S CA -0.621 57.635 58.200 0.092 0.000 1.015 136 S CB 1.075 64.310 63.200 0.059 0.000 0.912 136 S HN 0.464 nan 8.310 nan 0.000 0.541 137 Q N 0.702 120.547 119.800 0.074 0.000 2.306 137 Q HA 0.484 4.830 4.340 0.010 0.000 0.269 137 Q C -0.159 175.857 176.000 0.027 0.000 1.053 137 Q CA -0.696 55.134 55.803 0.044 0.000 0.879 137 Q CB 1.614 30.368 28.738 0.026 0.000 1.344 137 Q HN 0.939 nan 8.270 nan 0.000 0.464 138 T N -1.976 112.583 114.554 0.009 0.000 2.922 138 T HA 0.407 4.763 4.350 0.010 0.000 0.285 138 T C 0.552 175.253 174.700 0.001 0.000 1.005 138 T CA -0.653 61.451 62.100 0.006 0.000 1.061 138 T CB 0.796 69.653 68.868 -0.019 0.000 1.007 138 T HN 0.625 nan 8.240 nan 0.000 0.502 139 T N 0.582 115.151 114.554 0.025 0.000 2.813 139 T HA 0.197 4.553 4.350 0.010 0.000 0.297 139 T C 0.907 175.623 174.700 0.025 0.000 1.036 139 T CA -0.706 61.416 62.100 0.038 0.000 1.044 139 T CB 0.165 69.084 68.868 0.085 0.000 0.993 139 T HN 0.544 nan 8.240 nan 0.000 0.535 140 F N 1.356 121.231 119.950 -0.125 0.000 2.063 140 F HA -0.124 4.410 4.527 0.011 0.000 0.298 140 F C 1.839 177.591 175.800 -0.079 0.000 1.109 140 F CA 1.739 59.641 58.000 -0.164 0.000 1.212 140 F CB -0.718 38.104 39.000 -0.297 0.000 0.973 140 F HN 0.723 nan 8.300 nan 0.000 0.480 141 F N 1.142 120.993 119.950 -0.165 0.000 2.095 141 F HA -0.235 4.298 4.527 0.011 0.000 0.298 141 F C 2.258 177.991 175.800 -0.113 0.000 1.104 141 F CA 2.075 59.998 58.000 -0.129 0.000 1.232 141 F CB -0.572 38.483 39.000 0.093 0.000 0.987 141 F HN -0.066 nan 8.300 nan 0.000 0.475 142 D N -0.227 120.083 120.400 -0.149 0.000 2.144 142 D HA -0.143 4.503 4.640 0.010 0.000 0.199 142 D C 2.280 178.426 176.300 -0.258 0.000 0.984 142 D CA 1.802 55.668 54.000 -0.222 0.000 0.834 142 D CB -0.577 40.201 40.800 -0.038 0.000 0.955 142 D HN 0.317 nan 8.370 nan 0.000 0.465 143 T N 0.391 114.792 114.554 -0.255 0.000 2.708 143 T HA -0.122 4.235 4.350 0.010 0.000 0.266 143 T C 2.070 176.581 174.700 -0.316 0.000 1.037 143 T CA 1.720 63.668 62.100 -0.253 0.000 1.146 143 T CB -0.167 68.563 68.868 -0.230 0.000 0.865 143 T HN 0.199 nan 8.240 nan 0.000 0.435 144 V N -0.087 119.542 119.914 -0.475 0.000 3.650 144 V HA 0.328 4.454 4.120 0.010 0.000 0.271 144 V C 2.109 178.011 176.094 -0.319 0.000 1.281 144 V CA 0.676 62.732 62.300 -0.407 0.000 1.120 144 V CB -0.494 30.967 31.823 -0.604 0.000 0.856 144 V HN 0.315 nan 8.190 nan 0.000 0.443 145 K N 2.612 122.753 120.400 -0.431 0.000 2.059 145 K HA -0.271 4.055 4.320 0.010 0.000 0.212 145 K C 2.264 178.754 176.600 -0.183 0.000 1.050 145 K CA 2.577 58.602 56.287 -0.436 0.000 0.927 145 K CB -0.506 31.624 32.500 -0.617 0.000 0.714 145 K HN 0.727 nan 8.250 nan 0.000 0.447 146 S N -0.844 114.767 115.700 -0.148 0.000 2.481 146 S HA -0.016 4.460 4.470 0.010 0.000 0.231 146 S C 1.651 176.224 174.600 -0.045 0.000 0.996 146 S CA 1.257 59.414 58.200 -0.072 0.000 0.942 146 S CB 0.053 63.214 63.200 -0.065 0.000 0.768 146 S HN 0.309 nan 8.310 nan 0.000 0.520 147 S N 0.787 116.456 115.700 -0.053 0.000 2.503 147 S HA 0.398 4.874 4.470 0.010 0.000 0.217 147 S C 0.582 175.192 174.600 0.016 0.000 0.999 147 S CA -0.268 57.920 58.200 -0.021 0.000 0.914 147 S CB -0.215 62.968 63.200 -0.028 0.000 0.782 147 S HN 0.448 nan 8.310 nan 0.000 0.520 148 L N 0.858 122.100 121.223 0.031 0.000 2.453 148 L HA 0.296 4.642 4.340 0.010 0.000 0.261 148 L C 1.694 178.629 176.870 0.109 0.000 1.179 148 L CA -0.472 54.432 54.840 0.106 0.000 0.813 148 L CB 0.289 42.456 42.059 0.179 0.000 1.110 148 L HN 0.126 nan 8.230 nan 0.000 0.466 149 A N 1.969 124.870 122.820 0.135 0.000 1.908 149 A HA -0.118 4.208 4.320 0.010 0.000 0.218 149 A C 0.774 178.437 177.584 0.131 0.000 1.181 149 A CA 1.339 53.448 52.037 0.121 0.000 0.627 149 A CB -0.195 18.884 19.000 0.132 0.000 0.818 149 A HN 0.795 nan 8.150 nan 0.000 0.445 150 Q N -1.073 118.831 119.800 0.174 0.000 2.372 150 Q HA 0.372 4.719 4.340 0.010 0.000 0.273 150 Q C -2.863 173.266 176.000 0.214 0.000 1.078 150 Q CA -2.315 53.589 55.803 0.167 0.000 0.806 150 Q CB 2.364 31.202 28.738 0.167 0.000 1.332 150 Q HN 0.115 nan 8.270 nan 0.000 0.435 151 P HA 0.129 nan 4.420 nan 0.000 0.225 151 P C -1.250 176.360 177.300 0.516 0.000 1.813 151 P CA -0.074 63.189 63.100 0.272 0.000 1.013 151 P CB -0.275 31.520 31.700 0.159 0.000 1.961 152 L N -0.173 121.376 121.223 0.544 0.000 2.600 152 L HA 0.846 5.192 4.340 0.010 0.000 0.257 152 L C -0.920 176.094 176.870 0.241 0.000 1.048 152 L CA -1.604 53.425 54.840 0.314 0.000 0.869 152 L CB 1.085 43.202 42.059 0.097 0.000 1.482 152 L HN -0.005 nan 8.230 nan 0.000 0.408 153 F N -1.075 118.741 119.950 -0.224 0.000 2.629 153 F HA 1.069 5.602 4.527 0.010 0.000 0.316 153 F C -0.565 174.988 175.800 -0.412 0.000 1.081 153 F CA -0.745 56.983 58.000 -0.453 0.000 0.954 153 F CB 1.522 39.996 39.000 -0.878 0.000 1.337 153 F HN 0.911 nan 8.300 nan 0.000 0.474 154 A N 1.282 123.891 122.820 -0.352 0.000 2.539 154 A HA 0.810 5.137 4.320 0.010 0.000 0.296 154 A C -2.043 175.253 177.584 -0.480 0.000 1.073 154 A CA -0.792 50.920 52.037 -0.541 0.000 0.700 154 A CB 1.812 20.390 19.000 -0.704 0.000 1.296 154 A HN 1.549 nan 8.150 nan 0.000 0.405 155 V N 0.356 119.887 119.914 -0.637 0.000 2.841 155 V HA 0.850 4.977 4.120 0.010 0.000 0.310 155 V C -0.632 175.172 176.094 -0.483 0.000 1.090 155 V CA 0.138 62.085 62.300 -0.587 0.000 0.930 155 V CB 1.849 33.350 31.823 -0.536 0.000 1.014 155 V HN 2.010 nan 8.190 nan 0.000 0.425 156 A N 7.330 129.950 122.820 -0.334 0.000 2.340 156 A HA 0.793 5.119 4.320 0.010 0.000 0.297 156 A C -1.144 176.300 177.584 -0.234 0.000 1.195 156 A CA -0.511 51.453 52.037 -0.122 0.000 0.769 156 A CB 0.739 19.807 19.000 0.113 0.000 1.163 156 A HN 0.840 nan 8.150 nan 0.000 0.472 157 L N 2.367 123.434 121.223 -0.260 0.000 2.307 157 L HA 0.532 4.879 4.340 0.010 0.000 0.282 157 L C 0.167 177.000 176.870 -0.063 0.000 1.051 157 L CA -0.417 54.216 54.840 -0.346 0.000 0.804 157 L CB 1.618 43.257 42.059 -0.700 0.000 1.197 157 L HN 0.677 nan 8.230 nan 0.000 0.431 158 K N 0.268 120.741 120.400 0.122 0.000 2.352 158 K HA 0.416 4.742 4.320 0.010 0.000 0.240 158 K C -1.105 175.684 176.600 0.314 0.000 1.017 158 K CA -1.130 55.266 56.287 0.182 0.000 0.851 158 K CB 1.934 34.506 32.500 0.120 0.000 1.261 158 K HN 0.375 nan 8.250 nan 0.000 0.451 159 H N 1.974 121.124 119.070 0.132 0.000 2.705 159 H HA 0.065 4.624 4.556 0.005 0.000 0.291 159 H C -0.608 174.755 175.328 0.059 0.000 1.085 159 H CA 0.482 56.595 56.048 0.109 0.000 1.357 159 H CB 0.113 29.921 29.762 0.076 0.000 1.419 159 H HN 0.518 nan 8.280 nan 0.000 0.462 160 Q N 2.743 122.410 119.800 -0.222 0.000 2.434 160 Q HA -0.287 4.059 4.340 0.010 0.000 0.299 160 Q C -0.760 175.160 176.000 -0.133 0.000 1.286 160 Q CA 0.975 56.622 55.803 -0.260 0.000 0.872 160 Q CB -1.209 27.262 28.738 -0.446 0.000 1.193 160 Q HN 0.785 nan 8.270 nan 0.000 0.466 161 Q N -1.510 118.267 119.800 -0.038 0.000 2.482 161 Q HA 0.536 4.882 4.340 0.010 0.000 0.286 161 Q C -2.779 173.242 176.000 0.035 0.000 1.007 161 Q CA -2.287 53.511 55.803 -0.008 0.000 0.801 161 Q CB 1.958 30.700 28.738 0.007 0.000 1.455 161 Q HN -0.107 nan 8.270 nan 0.000 0.398 162 P HA 0.225 nan 4.420 nan 0.000 0.272 162 P C -0.609 176.722 177.300 0.052 0.000 1.223 162 P CA 0.038 63.162 63.100 0.040 0.000 0.784 162 P CB 0.709 32.421 31.700 0.020 0.000 0.923 163 G N 0.106 108.940 108.800 0.056 0.000 3.176 163 G HA2 0.698 4.664 3.960 0.010 0.000 0.272 163 G HA3 0.698 4.664 3.960 0.010 0.000 0.272 163 G C -1.128 173.764 174.900 -0.013 0.000 1.349 163 G CA -0.660 44.448 45.100 0.012 0.000 0.953 163 G HN 0.520 nan 8.290 nan 0.000 0.559 164 V N -3.300 116.566 119.914 -0.081 0.000 3.049 164 V HA 0.763 4.889 4.120 0.010 0.000 0.309 164 V C -1.837 174.118 176.094 -0.231 0.000 1.148 164 V CA -1.351 60.921 62.300 -0.047 0.000 0.990 164 V CB 1.622 33.474 31.823 0.049 0.000 1.039 164 V HN 0.668 nan 8.190 nan 0.000 0.430 165 Y N 1.138 121.424 120.300 -0.024 0.000 2.334 165 Y HA 0.597 5.154 4.550 0.011 0.000 0.336 165 Y C -0.104 175.768 175.900 -0.048 0.000 0.960 165 Y CA -0.396 57.648 58.100 -0.093 0.000 1.164 165 Y CB 1.553 39.998 38.460 -0.026 0.000 1.155 165 Y HN 0.689 nan 8.280 nan 0.000 0.478 166 D N 4.363 124.726 120.400 -0.062 0.000 2.274 166 D HA 0.217 4.863 4.640 0.010 0.000 0.239 166 D C -0.979 175.267 176.300 -0.091 0.000 1.104 166 D CA -0.031 53.945 54.000 -0.040 0.000 0.840 166 D CB 1.069 41.600 40.800 -0.449 0.000 1.100 166 D HN 0.302 nan 8.370 nan 0.000 0.477 167 F N 0.254 120.435 119.950 0.384 0.000 2.411 167 F HA 0.398 4.932 4.527 0.010 0.000 0.352 167 F C 1.475 177.554 175.800 0.466 0.000 1.123 167 F CA -0.221 58.032 58.000 0.422 0.000 1.044 167 F CB 1.992 41.240 39.000 0.412 0.000 1.135 167 F HN 0.562 nan 8.300 nan 0.000 0.461 168 G N 3.111 112.243 108.800 0.553 0.000 2.159 168 G HA2 -0.284 3.683 3.960 0.010 0.000 0.256 168 G HA3 -0.284 3.683 3.960 0.010 0.000 0.256 168 G C -0.410 174.782 174.900 0.487 0.000 0.977 168 G CA 0.314 45.696 45.100 0.469 0.000 0.652 168 G HN 0.979 nan 8.290 nan 0.000 0.531 169 F N -1.721 118.343 119.950 0.190 0.000 2.741 169 F HA 0.780 5.313 4.527 0.010 0.000 0.311 169 F C -1.054 174.844 175.800 0.162 0.000 1.149 169 F CA -2.866 55.226 58.000 0.154 0.000 0.930 169 F CB 0.726 39.808 39.000 0.137 0.000 1.312 169 F HN 0.041 nan 8.300 nan 0.000 0.450 170 I N 2.158 122.680 120.570 -0.078 0.000 2.359 170 I HA 0.274 4.450 4.170 0.010 0.000 0.294 170 I C -0.944 175.123 176.117 -0.083 0.000 0.987 170 I CA -0.474 60.780 61.300 -0.076 0.000 1.225 170 I CB 1.415 39.496 38.000 0.136 0.000 1.366 170 I HN 0.558 nan 8.210 nan 0.000 0.466 171 D N 4.339 124.651 120.400 -0.147 0.000 2.443 171 D HA 0.181 4.827 4.640 0.010 0.000 0.221 171 D C 0.639 176.794 176.300 -0.240 0.000 1.097 171 D CA -0.068 53.881 54.000 -0.086 0.000 0.865 171 D CB 1.274 42.029 40.800 -0.075 0.000 1.034 171 D HN 0.351 nan 8.370 nan 0.000 0.511 172 S N 1.303 116.873 115.700 -0.215 0.000 2.507 172 S HA -0.121 4.355 4.470 0.010 0.000 0.235 172 S C 1.816 175.977 174.600 -0.732 0.000 0.988 172 S CA 0.819 58.652 58.200 -0.611 0.000 0.944 172 S CB -0.005 63.007 63.200 -0.313 0.000 0.762 172 S HN 0.628 nan 8.310 nan 0.000 0.526 173 S N 0.743 116.191 115.700 -0.420 0.000 2.562 173 S HA 0.159 4.635 4.470 0.010 0.000 0.221 173 S C 1.349 175.730 174.600 -0.364 0.000 0.975 173 S CA 0.167 58.166 58.200 -0.335 0.000 0.918 173 S CB -0.039 63.056 63.200 -0.176 0.000 0.772 173 S HN 0.181 nan 8.310 nan 0.000 0.531 174 K N 0.863 120.963 120.400 -0.500 0.000 2.404 174 K HA 0.212 4.539 4.320 0.010 0.000 0.194 174 K C -0.383 176.018 176.600 -0.331 0.000 1.023 174 K CA 0.139 56.177 56.287 -0.416 0.000 1.094 174 K CB -0.044 32.115 32.500 -0.567 0.000 0.841 174 K HN 0.799 nan 8.250 nan 0.000 0.523 175 Y N -2.997 117.068 120.300 -0.392 0.000 2.625 175 Y HA 0.476 5.032 4.550 0.010 0.000 0.338 175 Y C -0.410 175.393 175.900 -0.161 0.000 1.123 175 Y CA -1.353 56.601 58.100 -0.244 0.000 1.046 175 Y CB 0.626 38.939 38.460 -0.244 0.000 1.299 175 Y HN -0.330 nan 8.280 nan 0.000 0.464 176 T N 2.184 116.779 114.554 0.069 0.000 2.875 176 T HA 0.578 4.934 4.350 0.010 0.000 0.284 176 T C 0.617 175.388 174.700 0.118 0.000 0.995 176 T CA 0.549 62.659 62.100 0.015 0.000 1.060 176 T CB 0.841 69.727 68.868 0.030 0.000 0.967 176 T HN 1.477 nan 8.240 nan 0.000 0.476 177 G N 3.188 112.021 108.800 0.055 0.000 2.527 177 G HA2 -0.201 3.765 3.960 0.010 0.000 0.268 177 G HA3 -0.201 3.765 3.960 0.010 0.000 0.268 177 G C -0.042 174.948 174.900 0.149 0.000 1.175 177 G CA -0.109 45.036 45.100 0.074 0.000 0.962 177 G HN 0.872 nan 8.290 nan 0.000 0.560 178 S N -0.548 115.213 115.700 0.100 0.000 2.621 178 S HA 0.723 5.199 4.470 0.010 0.000 0.302 178 S C 0.381 174.921 174.600 -0.100 0.000 1.093 178 S CA -0.606 57.647 58.200 0.089 0.000 1.017 178 S CB 1.482 64.705 63.200 0.037 0.000 1.077 178 S HN 0.655 nan 8.310 nan 0.000 0.517 179 L N 1.685 122.781 121.223 -0.212 0.000 2.417 179 L HA 0.367 4.713 4.340 0.010 0.000 0.268 179 L C 0.175 176.790 176.870 -0.426 0.000 1.158 179 L CA 0.005 54.533 54.840 -0.521 0.000 0.819 179 L CB 0.771 42.443 42.059 -0.645 0.000 1.112 179 L HN 0.529 nan 8.230 nan 0.000 0.458 180 T N 1.155 115.373 114.554 -0.560 0.000 2.807 180 T HA 0.478 4.835 4.350 0.010 0.000 0.279 180 T C -0.895 173.572 174.700 -0.389 0.000 0.993 180 T CA -0.380 61.525 62.100 -0.326 0.000 0.970 180 T CB 0.795 69.509 68.868 -0.257 0.000 0.950 180 T HN 0.157 nan 8.240 nan 0.000 0.441 181 Y N 0.944 121.186 120.300 -0.096 0.000 2.496 181 Y HA 0.660 5.217 4.550 0.011 0.000 0.331 181 Y C 0.892 176.781 175.900 -0.018 0.000 1.140 181 Y CA -0.466 57.577 58.100 -0.095 0.000 1.166 181 Y CB 2.212 40.616 38.460 -0.094 0.000 1.249 181 Y HN 0.513 nan 8.280 nan 0.000 0.479 182 T N 0.721 115.374 114.554 0.165 0.000 2.916 182 T HA 0.566 4.922 4.350 0.010 0.000 0.305 182 T C -0.350 174.441 174.700 0.153 0.000 1.119 182 T CA -0.598 61.593 62.100 0.151 0.000 1.008 182 T CB 0.844 69.812 68.868 0.167 0.000 1.129 182 T HN 0.902 nan 8.240 nan 0.000 0.480 183 G N 1.637 110.520 108.800 0.139 0.000 2.527 183 G HA2 0.525 4.492 3.960 0.010 0.000 0.248 183 G HA3 0.525 4.492 3.960 0.010 0.000 0.248 183 G C -0.578 174.428 174.900 0.177 0.000 1.231 183 G CA -0.257 44.921 45.100 0.130 0.000 0.838 183 G HN 0.724 nan 8.290 nan 0.000 0.570 184 V N 1.476 121.492 119.914 0.171 0.000 2.547 184 V HA 0.276 4.402 4.120 0.010 0.000 0.299 184 V C -0.534 175.604 176.094 0.074 0.000 1.040 184 V CA -0.647 61.775 62.300 0.204 0.000 0.913 184 V CB 1.911 33.917 31.823 0.305 0.000 0.992 184 V HN 0.798 nan 8.190 nan 0.000 0.449 185 D N 3.099 123.536 120.400 0.062 0.000 2.412 185 D HA 0.196 4.842 4.640 0.010 0.000 0.224 185 D C 0.559 176.782 176.300 -0.129 0.000 1.093 185 D CA -0.492 53.490 54.000 -0.031 0.000 0.850 185 D CB 0.724 41.530 40.800 0.010 0.000 1.046 185 D HN 0.578 nan 8.370 nan 0.000 0.507 186 N N 1.728 120.223 118.700 -0.341 0.000 2.268 186 N HA -0.089 4.658 4.740 0.010 0.000 0.204 186 N C 1.112 176.367 175.510 -0.425 0.000 1.124 186 N CA 0.076 52.748 53.050 -0.630 0.000 0.838 186 N CB -0.058 37.475 38.487 -1.590 0.000 0.994 186 N HN 0.229 nan 8.380 nan 0.000 0.489 187 S N 0.312 115.864 115.700 -0.247 0.000 2.400 187 S HA -0.186 4.291 4.470 0.010 0.000 0.232 187 S C 1.345 175.850 174.600 -0.158 0.000 1.025 187 S CA 0.839 58.935 58.200 -0.173 0.000 0.993 187 S CB -0.274 62.863 63.200 -0.105 0.000 0.808 187 S HN 0.282 nan 8.310 nan 0.000 0.478 188 Q N 0.392 120.100 119.800 -0.155 0.000 2.247 188 Q HA 0.324 4.670 4.340 0.010 0.000 0.204 188 Q C 1.387 177.144 176.000 -0.405 0.000 0.872 188 Q CA 0.577 56.270 55.803 -0.184 0.000 0.951 188 Q CB 0.389 29.092 28.738 -0.058 0.000 1.099 188 Q HN 0.803 nan 8.270 nan 0.000 0.501 189 G N 0.754 109.347 108.800 -0.345 0.000 2.176 189 G HA2 -0.257 3.710 3.960 0.010 0.000 0.253 189 G HA3 -0.257 3.710 3.960 0.010 0.000 0.253 189 G C -0.150 174.668 174.900 -0.137 0.000 0.979 189 G CA -0.092 44.839 45.100 -0.281 0.000 0.641 189 G HN 0.243 nan 8.290 nan 0.000 0.530 190 F N -1.241 118.791 119.950 0.137 0.000 2.509 190 F HA 0.725 5.259 4.527 0.011 0.000 0.334 190 F C 0.390 176.381 175.800 0.319 0.000 1.060 190 F CA -1.751 56.404 58.000 0.258 0.000 0.997 190 F CB 0.655 39.757 39.000 0.170 0.000 1.271 190 F HN 0.009 nan 8.300 nan 0.000 0.488 191 W N 1.571 123.292 121.300 0.702 0.000 1.664 191 W HA 0.380 5.046 4.660 0.011 0.000 0.428 191 W C 0.319 177.134 176.519 0.493 0.000 0.726 191 W CA -0.111 57.598 57.345 0.605 0.000 1.774 191 W CB 0.285 30.095 29.460 0.583 0.000 1.801 191 W HN 0.183 nan 8.180 nan 0.000 0.243 192 S N 3.021 119.027 115.700 0.510 0.000 2.525 192 S HA 0.699 5.176 4.470 0.010 0.000 0.278 192 S C -0.537 174.290 174.600 0.377 0.000 1.234 192 S CA -0.570 57.835 58.200 0.342 0.000 1.058 192 S CB 0.204 63.506 63.200 0.170 0.000 0.983 192 S HN 0.263 nan 8.310 nan 0.000 0.495 193 F N 2.046 122.102 119.950 0.176 0.000 2.664 193 F HA 0.650 5.183 4.527 0.010 0.000 0.317 193 F C -0.800 175.046 175.800 0.077 0.000 1.108 193 F CA -1.350 56.720 58.000 0.116 0.000 0.957 193 F CB 0.875 39.945 39.000 0.118 0.000 1.365 193 F HN 0.455 nan 8.300 nan 0.000 0.475 194 N N 0.296 119.084 118.700 0.147 0.000 2.405 194 N HA 0.649 5.395 4.740 0.010 0.000 0.299 194 N C -1.374 174.141 175.510 0.009 0.000 1.075 194 N CA -1.057 51.994 53.050 0.003 0.000 0.884 194 N CB 2.558 41.075 38.487 0.049 0.000 1.194 194 N HN 0.693 nan 8.380 nan 0.000 0.491 195 V N -0.817 118.979 119.914 -0.197 0.000 2.667 195 V HA 0.463 4.589 4.120 0.010 0.000 0.308 195 V C -0.070 175.907 176.094 -0.195 0.000 1.048 195 V CA -0.529 61.639 62.300 -0.221 0.000 0.928 195 V CB 2.050 33.638 31.823 -0.393 0.000 1.004 195 V HN 0.591 nan 8.190 nan 0.000 0.444 196 D N 1.855 122.182 120.400 -0.122 0.000 2.271 196 D HA 0.156 4.802 4.640 0.010 0.000 0.206 196 D C 0.896 177.151 176.300 -0.075 0.000 0.967 196 D CA 1.614 55.569 54.000 -0.075 0.000 0.867 196 D CB 0.725 41.496 40.800 -0.049 0.000 0.960 196 D HN 0.962 nan 8.370 nan 0.000 0.509 197 S N -0.993 114.647 115.700 -0.100 0.000 2.636 197 S HA 0.518 4.994 4.470 0.010 0.000 0.266 197 S C -1.491 173.080 174.600 -0.048 0.000 1.147 197 S CA -1.111 57.041 58.200 -0.079 0.000 0.815 197 S CB 1.310 64.436 63.200 -0.123 0.000 1.119 197 S HN 0.152 nan 8.310 nan 0.000 0.470 198 Y N -1.419 118.834 120.300 -0.078 0.000 2.588 198 Y HA 0.872 5.428 4.550 0.010 0.000 0.343 198 Y C -1.003 174.805 175.900 -0.153 0.000 1.065 198 Y CA -0.961 57.048 58.100 -0.151 0.000 1.038 198 Y CB 1.516 39.971 38.460 -0.007 0.000 1.297 198 Y HN 0.677 nan 8.280 nan 0.000 0.467 199 T N 2.544 116.970 114.554 -0.213 0.000 2.847 199 T HA 0.730 5.086 4.350 0.010 0.000 0.291 199 T C -0.830 173.862 174.700 -0.012 0.000 0.998 199 T CA -0.473 61.528 62.100 -0.165 0.000 0.967 199 T CB 0.954 69.727 68.868 -0.158 0.000 0.954 199 T HN 0.940 nan 8.240 nan 0.000 0.441 200 A N 2.937 125.884 122.820 0.212 0.000 2.394 200 A HA 0.774 5.100 4.320 0.010 0.000 0.333 200 A C 1.203 178.896 177.584 0.181 0.000 1.397 200 A CA 0.122 52.408 52.037 0.415 0.000 0.884 200 A CB -0.480 18.896 19.000 0.625 0.000 1.147 200 A HN 1.302 nan 8.150 nan 0.000 0.505 201 G N 2.299 111.167 108.800 0.113 0.000 2.634 201 G HA2 -0.355 3.612 3.960 0.010 0.000 0.318 201 G HA3 -0.355 3.612 3.960 0.010 0.000 0.318 201 G C 1.323 176.212 174.900 -0.019 0.000 1.207 201 G CA 0.906 46.005 45.100 -0.003 0.000 0.987 201 G HN 1.304 nan 8.290 nan 0.000 0.547 202 S N 1.548 117.227 115.700 -0.037 0.000 2.603 202 S HA 0.242 4.718 4.470 0.010 0.000 0.220 202 S C 0.846 175.428 174.600 -0.030 0.000 0.967 202 S CA 1.138 59.316 58.200 -0.036 0.000 0.920 202 S CB 0.185 63.361 63.200 -0.041 0.000 0.773 202 S HN 0.604 nan 8.310 nan 0.000 0.529 203 Q N 0.788 120.581 119.800 -0.011 0.000 2.342 203 Q HA 0.581 4.928 4.340 0.010 0.000 0.267 203 Q C -0.999 174.953 176.000 -0.080 0.000 1.038 203 Q CA -0.336 55.457 55.803 -0.016 0.000 0.832 203 Q CB 2.017 30.776 28.738 0.035 0.000 1.323 203 Q HN 0.049 nan 8.270 nan 0.000 0.448 204 S N -0.080 115.517 115.700 -0.171 0.000 2.607 204 S HA 0.912 5.388 4.470 0.010 0.000 0.303 204 S C -0.520 173.767 174.600 -0.522 0.000 1.086 204 S CA -0.645 57.332 58.200 -0.372 0.000 0.995 204 S CB 1.814 64.865 63.200 -0.249 0.000 1.084 204 S HN 0.749 nan 8.310 nan 0.000 0.507 205 G N 0.440 108.648 108.800 -0.987 0.000 2.727 205 G HA2 0.535 4.501 3.960 0.010 0.000 0.289 205 G HA3 0.535 4.501 3.960 0.010 0.000 0.289 205 G C -1.823 172.897 174.900 -0.301 0.000 1.418 205 G CA -0.713 44.032 45.100 -0.591 0.000 0.818 205 G HN 0.548 nan 8.290 nan 0.000 0.486 206 D N -0.240 120.203 120.400 0.072 0.000 2.344 206 D HA 0.417 5.063 4.640 0.010 0.000 0.244 206 D C 1.081 177.561 176.300 0.301 0.000 1.134 206 D CA 0.377 54.455 54.000 0.130 0.000 0.930 206 D CB 1.312 42.195 40.800 0.139 0.000 1.175 206 D HN 0.508 nan 8.370 nan 0.000 0.437 207 G N -0.445 108.445 108.800 0.150 0.000 2.684 207 G HA2 0.456 4.422 3.960 0.010 0.000 0.255 207 G HA3 0.456 4.422 3.960 0.010 0.000 0.255 207 G C -0.528 174.487 174.900 0.193 0.000 1.219 207 G CA -0.158 44.966 45.100 0.039 0.000 0.901 207 G HN 0.495 nan 8.290 nan 0.000 0.548 208 F N -2.236 117.774 119.950 0.099 0.000 3.122 208 F HA 0.708 5.241 4.527 0.010 0.000 0.325 208 F C -0.240 175.583 175.800 0.039 0.000 1.162 208 F CA -0.945 57.095 58.000 0.066 0.000 0.876 208 F CB 0.994 40.022 39.000 0.048 0.000 1.429 208 F HN 0.737 nan 8.300 nan 0.000 0.484 209 S N -0.230 115.678 115.700 0.346 0.000 2.648 209 S HA 1.017 5.493 4.470 0.010 0.000 0.305 209 S C -0.597 174.164 174.600 0.269 0.000 1.094 209 S CA -0.201 58.088 58.200 0.148 0.000 0.983 209 S CB 1.584 64.838 63.200 0.089 0.000 1.101 209 S HN 1.830 nan 8.310 nan 0.000 0.514 210 G N -0.080 108.730 108.800 0.017 0.000 2.608 210 G HA2 0.578 4.544 3.960 0.010 0.000 0.291 210 G HA3 0.578 4.544 3.960 0.010 0.000 0.291 210 G C -1.303 173.630 174.900 0.054 0.000 1.425 210 G CA -0.714 44.497 45.100 0.185 0.000 0.787 210 G HN 1.344 nan 8.290 nan 0.000 0.484 211 I N -1.838 118.906 120.570 0.291 0.000 2.562 211 I HA 0.848 5.024 4.170 0.010 0.000 0.301 211 I C 0.256 176.730 176.117 0.594 0.000 1.003 211 I CA -1.267 60.262 61.300 0.382 0.000 1.127 211 I CB 2.368 40.472 38.000 0.174 0.000 1.304 211 I HN 0.655 nan 8.210 nan 0.000 0.446 212 A N 3.681 126.930 122.820 0.716 0.000 2.310 212 A HA 0.411 4.737 4.320 0.010 0.000 0.300 212 A C -0.721 177.232 177.584 0.614 0.000 1.269 212 A CA -0.143 52.300 52.037 0.677 0.000 0.909 212 A CB -0.080 19.210 19.000 0.483 0.000 1.144 212 A HN 0.743 nan 8.150 nan 0.000 0.540 213 D N 2.741 123.441 120.400 0.501 0.000 2.420 213 D HA 0.217 4.863 4.640 0.010 0.000 0.255 213 D C 1.385 177.880 176.300 0.325 0.000 1.185 213 D CA 0.287 54.523 54.000 0.395 0.000 0.904 213 D CB 0.976 41.968 40.800 0.320 0.000 1.102 213 D HN 0.457 nan 8.370 nan 0.000 0.534 214 T N -0.260 114.472 114.554 0.295 0.000 2.929 214 T HA -0.032 4.324 4.350 0.010 0.000 0.271 214 T C 1.762 176.603 174.700 0.235 0.000 1.085 214 T CA 0.905 63.147 62.100 0.235 0.000 1.125 214 T CB -0.049 68.957 68.868 0.230 0.000 0.874 214 T HN 0.307 nan 8.240 nan 0.000 0.494 215 G N 0.404 109.346 108.800 0.236 0.000 2.920 215 G HA2 0.231 4.197 3.960 0.010 0.000 0.208 215 G HA3 0.231 4.197 3.960 0.010 0.000 0.208 215 G C 0.343 175.358 174.900 0.192 0.000 1.159 215 G CA -0.010 45.217 45.100 0.213 0.000 0.784 215 G HN 0.511 nan 8.290 nan 0.000 0.535 216 T N 0.130 114.800 114.554 0.194 0.000 2.797 216 T HA 0.369 4.726 4.350 0.010 0.000 0.279 216 T C 1.335 176.126 174.700 0.152 0.000 0.991 216 T CA -0.376 61.812 62.100 0.148 0.000 0.979 216 T CB 1.897 70.840 68.868 0.125 0.000 0.943 216 T HN -0.024 nan 8.240 nan 0.000 0.444 217 T N 3.136 117.758 114.554 0.112 0.000 2.777 217 T HA 0.109 4.466 4.350 0.010 0.000 0.266 217 T C 0.978 175.726 174.700 0.081 0.000 1.040 217 T CA 0.989 63.164 62.100 0.125 0.000 1.141 217 T CB -0.063 68.820 68.868 0.026 0.000 0.868 217 T HN 0.325 nan 8.240 nan 0.000 0.444 218 L N 0.138 121.360 121.223 -0.002 0.000 2.492 218 L HA 0.596 4.942 4.340 0.010 0.000 0.263 218 L C -0.532 176.329 176.870 -0.014 0.000 1.062 218 L CA -1.298 53.521 54.840 -0.034 0.000 0.817 218 L CB 0.639 42.624 42.059 -0.123 0.000 1.441 218 L HN 0.066 nan 8.230 nan 0.000 0.493 219 L N 1.798 122.978 121.223 -0.072 0.000 2.264 219 L HA 0.429 4.776 4.340 0.010 0.000 0.287 219 L C -0.892 175.817 176.870 -0.268 0.000 1.039 219 L CA 0.112 54.853 54.840 -0.165 0.000 0.829 219 L CB 0.377 42.328 42.059 -0.180 0.000 1.211 219 L HN 0.274 nan 8.230 nan 0.000 0.427 220 L N 6.588 127.640 121.223 -0.285 0.000 2.272 220 L HA 0.551 4.897 4.340 0.010 0.000 0.289 220 L C -0.452 176.169 176.870 -0.415 0.000 1.032 220 L CA -0.376 54.289 54.840 -0.293 0.000 0.810 220 L CB 1.160 43.091 42.059 -0.214 0.000 1.205 220 L HN 0.557 nan 8.230 nan 0.000 0.422 221 L N 1.126 122.097 121.223 -0.420 0.000 2.256 221 L HA 0.531 4.877 4.340 0.010 0.000 0.261 221 L C -0.381 176.235 176.870 -0.423 0.000 1.022 221 L CA -1.170 53.353 54.840 -0.529 0.000 0.828 221 L CB 1.719 43.404 42.059 -0.625 0.000 1.374 221 L HN 0.445 nan 8.230 nan 0.000 0.436 222 D N 0.583 120.690 120.400 -0.490 0.000 2.443 222 D HA -0.039 4.607 4.640 0.010 0.000 0.239 222 D C 0.459 176.617 176.300 -0.236 0.000 1.136 222 D CA 0.128 53.925 54.000 -0.338 0.000 0.879 222 D CB 1.140 41.739 40.800 -0.336 0.000 1.195 222 D HN 0.475 nan 8.370 nan 0.000 0.443 223 D N 0.707 121.019 120.400 -0.147 0.000 2.158 223 D HA -0.166 4.480 4.640 0.010 0.000 0.197 223 D C 1.949 178.218 176.300 -0.051 0.000 0.995 223 D CA 1.410 55.369 54.000 -0.069 0.000 0.846 223 D CB 0.066 40.847 40.800 -0.031 0.000 0.941 223 D HN 0.419 nan 8.370 nan 0.000 0.456 224 S N 0.221 115.883 115.700 -0.063 0.000 2.368 224 S HA -0.126 4.350 4.470 0.010 0.000 0.225 224 S C 2.323 176.904 174.600 -0.033 0.000 1.030 224 S CA 1.053 59.239 58.200 -0.024 0.000 0.999 224 S CB -0.729 62.467 63.200 -0.006 0.000 0.844 224 S HN 0.104 nan 8.310 nan 0.000 0.459 225 V N 1.842 121.679 119.914 -0.127 0.000 2.307 225 V HA -0.102 4.024 4.120 0.010 0.000 0.245 225 V C 2.671 178.687 176.094 -0.131 0.000 1.045 225 V CA 1.491 63.682 62.300 -0.181 0.000 1.024 225 V CB -0.894 30.644 31.823 -0.475 0.000 0.651 225 V HN 0.444 nan 8.190 nan 0.000 0.449 226 V N -0.152 119.667 119.914 -0.159 0.000 2.343 226 V HA -0.250 3.876 4.120 0.010 0.000 0.247 226 V C 2.592 178.661 176.094 -0.041 0.000 1.051 226 V CA 2.318 64.549 62.300 -0.114 0.000 1.036 226 V CB -0.751 31.045 31.823 -0.044 0.000 0.654 226 V HN 0.529 nan 8.190 nan 0.000 0.451 227 S N -0.968 114.733 115.700 0.002 0.000 2.368 227 S HA -0.290 4.186 4.470 0.010 0.000 0.225 227 S C 2.028 176.648 174.600 0.033 0.000 1.030 227 S CA 1.839 60.064 58.200 0.042 0.000 0.999 227 S CB -0.302 62.939 63.200 0.067 0.000 0.844 227 S HN 0.671 nan 8.310 nan 0.000 0.459 228 Q N -0.647 119.177 119.800 0.040 0.000 2.096 228 Q HA -0.197 4.149 4.340 0.010 0.000 0.204 228 Q C 1.936 177.952 176.000 0.027 0.000 0.982 228 Q CA 1.624 57.463 55.803 0.061 0.000 0.850 228 Q CB -0.222 28.594 28.738 0.131 0.000 0.901 228 Q HN 0.688 nan 8.270 nan 0.000 0.422 229 Y N -0.450 119.764 120.300 -0.144 0.000 2.089 229 Y HA -0.273 4.282 4.550 0.008 0.000 0.282 229 Y C 1.525 177.209 175.900 -0.360 0.000 1.139 229 Y CA 1.996 59.925 58.100 -0.285 0.000 1.123 229 Y CB -0.385 37.771 38.460 -0.507 0.000 0.980 229 Y HN 0.178 nan 8.280 nan 0.000 0.493 230 Y N -0.197 120.047 120.300 -0.092 0.000 2.509 230 Y HA -0.150 4.405 4.550 0.008 0.000 0.293 230 Y C 2.760 178.587 175.900 -0.122 0.000 1.133 230 Y CA 0.811 58.803 58.100 -0.180 0.000 1.283 230 Y CB -0.387 37.831 38.460 -0.404 0.000 1.001 230 Y HN 0.271 nan 8.280 nan 0.000 0.555 231 S N -0.121 115.584 115.700 0.008 0.000 2.474 231 S HA -0.204 4.273 4.470 0.010 0.000 0.235 231 S C 1.338 175.913 174.600 -0.041 0.000 0.997 231 S CA 1.012 59.222 58.200 0.016 0.000 0.949 231 S CB -0.257 62.955 63.200 0.020 0.000 0.766 231 S HN 0.579 nan 8.310 nan 0.000 0.517 232 Q N 0.369 120.087 119.800 -0.137 0.000 2.280 232 Q HA 0.315 4.662 4.340 0.010 0.000 0.201 232 Q C -0.822 175.062 176.000 -0.195 0.000 0.890 232 Q CA -0.090 55.606 55.803 -0.178 0.000 0.947 232 Q CB 0.897 29.476 28.738 -0.265 0.000 1.081 232 Q HN 0.391 nan 8.270 nan 0.000 0.502 233 V N 1.060 120.892 119.914 -0.137 0.000 2.326 233 V HA 0.160 4.286 4.120 0.010 0.000 0.281 233 V C 0.027 176.134 176.094 0.022 0.000 1.015 233 V CA -0.616 61.627 62.300 -0.095 0.000 0.823 233 V CB 1.539 33.321 31.823 -0.069 0.000 1.009 233 V HN 0.051 nan 8.190 nan 0.000 0.436 234 S N 3.878 119.579 115.700 0.001 0.000 2.544 234 S HA 0.376 4.853 4.470 0.010 0.000 0.290 234 S C 1.368 176.023 174.600 0.091 0.000 1.276 234 S CA 1.062 59.286 58.200 0.040 0.000 1.075 234 S CB 0.095 63.309 63.200 0.025 0.000 0.849 234 S HN 1.749 nan 8.310 nan 0.000 0.494 235 G N 2.917 111.774 108.800 0.095 0.000 2.162 235 G HA2 -0.184 3.782 3.960 0.010 0.000 0.260 235 G HA3 -0.184 3.782 3.960 0.010 0.000 0.260 235 G C 0.249 175.243 174.900 0.157 0.000 0.976 235 G CA 0.115 45.281 45.100 0.110 0.000 0.655 235 G HN 1.334 nan 8.290 nan 0.000 0.533 236 A N -0.148 122.799 122.820 0.211 0.000 2.462 236 A HA 0.623 4.950 4.320 0.010 0.000 0.243 236 A C 0.539 178.254 177.584 0.218 0.000 1.076 236 A CA 1.223 53.437 52.037 0.295 0.000 0.773 236 A CB 0.249 19.490 19.000 0.402 0.000 1.010 236 A HN 1.552 nan 8.150 nan 0.000 0.493 237 Q N 1.329 121.209 119.800 0.135 0.000 2.482 237 Q HA 0.505 4.852 4.340 0.010 0.000 0.286 237 Q C -1.331 174.514 176.000 -0.258 0.000 1.007 237 Q CA -0.939 54.846 55.803 -0.030 0.000 0.801 237 Q CB 1.089 29.813 28.738 -0.024 0.000 1.455 237 Q HN 0.717 nan 8.270 nan 0.000 0.398 238 Q N 0.674 120.208 119.800 -0.444 0.000 2.259 238 Q HA 0.313 4.659 4.340 0.010 0.000 0.249 238 Q C -1.255 174.576 176.000 -0.283 0.000 0.914 238 Q CA -0.214 55.261 55.803 -0.546 0.000 0.904 238 Q CB 1.131 29.512 28.738 -0.595 0.000 1.213 238 Q HN 0.525 nan 8.270 nan 0.000 0.428 239 D N 0.278 120.536 120.400 -0.237 0.000 2.476 239 D HA 0.080 4.727 4.640 0.010 0.000 0.251 239 D C 0.483 176.703 176.300 -0.134 0.000 1.291 239 D CA -0.316 53.592 54.000 -0.153 0.000 0.939 239 D CB 1.270 41.993 40.800 -0.128 0.000 1.221 239 D HN 0.490 nan 8.370 nan 0.000 0.567 240 S N 3.334 118.966 115.700 -0.113 0.000 2.419 240 S HA -0.150 4.327 4.470 0.010 0.000 0.233 240 S C 1.318 175.875 174.600 -0.072 0.000 1.016 240 S CA 0.606 58.751 58.200 -0.091 0.000 0.974 240 S CB -0.107 63.046 63.200 -0.078 0.000 0.786 240 S HN 0.471 nan 8.310 nan 0.000 0.492 241 N N 2.677 121.338 118.700 -0.066 0.000 2.244 241 N HA 0.066 4.812 4.740 0.010 0.000 0.183 241 N C 1.831 177.310 175.510 -0.052 0.000 1.016 241 N CA 1.422 54.441 53.050 -0.050 0.000 0.866 241 N CB -0.637 37.824 38.487 -0.044 0.000 0.980 241 N HN 0.654 nan 8.380 nan 0.000 0.430 242 A N -0.167 122.613 122.820 -0.067 0.000 2.030 242 A HA 0.402 4.728 4.320 0.010 0.000 0.215 242 A C 1.600 179.142 177.584 -0.069 0.000 1.164 242 A CA 1.264 53.263 52.037 -0.063 0.000 0.697 242 A CB -0.089 18.861 19.000 -0.082 0.000 0.827 242 A HN 0.352 nan 8.150 nan 0.000 0.457 243 G N -3.340 105.410 108.800 -0.084 0.000 2.175 243 G HA2 0.387 4.353 3.960 0.010 0.000 0.182 243 G HA3 0.387 4.353 3.960 0.010 0.000 0.182 243 G C 0.900 175.740 174.900 -0.100 0.000 1.003 243 G CA 0.392 45.441 45.100 -0.085 0.000 0.666 243 G HN 2.086 nan 8.290 nan 0.000 0.506 244 G N -1.415 107.307 108.800 -0.130 0.000 2.398 244 G HA2 0.454 4.420 3.960 0.010 0.000 0.251 244 G HA3 0.454 4.420 3.960 0.010 0.000 0.251 244 G C -0.811 173.947 174.900 -0.237 0.000 1.277 244 G CA -0.234 44.774 45.100 -0.153 0.000 0.927 244 G HN 0.746 nan 8.290 nan 0.000 0.477 245 Y N 0.555 120.702 120.300 -0.256 0.000 2.511 245 Y HA 0.412 4.967 4.550 0.009 0.000 0.332 245 Y C 1.223 176.938 175.900 -0.309 0.000 1.177 245 Y CA 0.832 58.700 58.100 -0.387 0.000 1.422 245 Y CB 1.199 39.063 38.460 -0.993 0.000 1.271 245 Y HN 0.642 nan 8.280 nan 0.000 0.550 246 V N 1.824 121.654 119.914 -0.141 0.000 3.102 246 V HA 0.885 5.012 4.120 0.010 0.000 0.312 246 V C -0.996 175.000 176.094 -0.163 0.000 1.135 246 V CA -1.355 60.753 62.300 -0.321 0.000 1.022 246 V CB 2.168 33.838 31.823 -0.255 0.000 1.056 246 V HN 0.657 nan 8.190 nan 0.000 0.436 247 F N -1.362 118.630 119.950 0.071 0.000 2.741 247 F HA 0.607 5.137 4.527 0.004 0.000 0.313 247 F C -0.637 175.205 175.800 0.071 0.000 1.153 247 F CA -0.976 57.074 58.000 0.083 0.000 0.931 247 F CB 0.973 40.053 39.000 0.133 0.000 1.335 247 F HN 0.723 nan 8.300 nan 0.000 0.460 248 D N 0.783 121.384 120.400 0.335 0.000 2.455 248 D HA 0.039 4.685 4.640 0.010 0.000 0.241 248 D C 0.901 177.395 176.300 0.324 0.000 1.138 248 D CA 0.109 54.241 54.000 0.219 0.000 0.877 248 D CB 1.647 42.543 40.800 0.160 0.000 1.187 248 D HN 0.728 nan 8.370 nan 0.000 0.451 249 c N 2.252 120.974 118.600 0.202 0.000 2.411 249 c HA -0.142 4.435 4.570 0.010 0.000 0.279 249 c C 2.708 176.917 174.090 0.198 0.000 1.288 249 c CA 1.210 57.667 56.329 0.214 0.000 1.764 249 c CB -1.369 41.208 42.510 0.112 0.000 1.974 249 c HN 0.759 nan 8.230 nan 0.000 0.498 250 S N 0.073 115.861 115.700 0.147 0.000 2.561 250 S HA -0.044 4.432 4.470 0.010 0.000 0.225 250 S C 0.604 175.258 174.600 0.090 0.000 0.977 250 S CA 0.509 58.770 58.200 0.102 0.000 0.926 250 S CB -0.819 62.425 63.200 0.073 0.000 0.769 250 S HN 0.611 nan 8.310 nan 0.000 0.533 251 T N 3.466 118.089 114.554 0.114 0.000 2.937 251 T HA 0.074 4.430 4.350 0.010 0.000 0.316 251 T C -0.089 174.601 174.700 -0.018 0.000 1.079 251 T CA 0.076 62.196 62.100 0.032 0.000 1.131 251 T CB -0.050 68.807 68.868 -0.018 0.000 1.000 251 T HN 0.478 nan 8.240 nan 0.000 0.549 252 N N 1.854 120.528 118.700 -0.043 0.000 2.437 252 N HA 0.332 5.078 4.740 0.010 0.000 0.243 252 N C -0.592 174.853 175.510 -0.108 0.000 1.041 252 N CA -0.352 52.669 53.050 -0.050 0.000 0.940 252 N CB 0.438 38.901 38.487 -0.039 0.000 1.133 252 N HN 0.417 nan 8.380 nan 0.000 0.506 253 L N 3.518 124.679 121.223 -0.104 0.000 2.357 253 L HA 0.532 4.879 4.340 0.010 0.000 0.273 253 L C -1.866 174.960 176.870 -0.073 0.000 1.080 253 L CA -2.003 52.750 54.840 -0.145 0.000 0.803 253 L CB 0.808 42.815 42.059 -0.087 0.000 1.174 253 L HN 0.288 nan 8.230 nan 0.000 0.443 254 P HA 0.136 nan 4.420 nan 0.000 0.274 254 P C -1.174 176.219 177.300 0.154 0.000 1.237 254 P CA -0.483 62.583 63.100 -0.057 0.000 0.793 254 P CB 0.530 32.117 31.700 -0.188 0.000 0.977 255 D N 0.133 120.616 120.400 0.138 0.000 2.358 255 D HA 0.320 4.966 4.640 0.010 0.000 0.244 255 D C -0.711 175.778 176.300 0.315 0.000 1.163 255 D CA 0.385 54.497 54.000 0.186 0.000 0.945 255 D CB 0.216 41.069 40.800 0.087 0.000 1.152 255 D HN 0.222 nan 8.370 nan 0.000 0.451 256 F N 0.585 120.617 119.950 0.138 0.000 2.547 256 F HA 0.393 4.926 4.527 0.010 0.000 0.316 256 F C -0.637 175.245 175.800 0.137 0.000 1.121 256 F CA -0.498 57.589 58.000 0.145 0.000 0.911 256 F CB 1.269 40.298 39.000 0.047 0.000 1.179 256 F HN 0.269 nan 8.300 nan 0.000 0.443 257 S N 4.740 120.066 115.700 -0.624 0.000 2.627 257 S HA 0.915 5.391 4.470 0.010 0.000 0.283 257 S C -1.212 173.119 174.600 -0.448 0.000 1.127 257 S CA -0.471 57.521 58.200 -0.346 0.000 0.863 257 S CB 1.574 64.653 63.200 -0.203 0.000 1.121 257 S HN 1.192 nan 8.310 nan 0.000 0.479 258 V N -1.352 118.453 119.914 -0.181 0.000 2.876 258 V HA 0.888 5.014 4.120 0.010 0.000 0.312 258 V C -0.232 175.761 176.094 -0.168 0.000 1.085 258 V CA -0.692 61.533 62.300 -0.126 0.000 0.945 258 V CB 1.432 33.262 31.823 0.013 0.000 1.017 258 V HN 1.019 nan 8.190 nan 0.000 0.428 259 S N 3.311 118.916 115.700 -0.158 0.000 2.429 259 S HA 0.772 5.249 4.470 0.010 0.000 0.302 259 S C -0.665 173.868 174.600 -0.112 0.000 1.115 259 S CA -0.545 57.565 58.200 -0.151 0.000 1.095 259 S CB 0.085 63.211 63.200 -0.123 0.000 0.987 259 S HN 0.670 nan 8.310 nan 0.000 0.474 260 I N 4.115 124.633 120.570 -0.085 0.000 2.448 260 I HA 0.273 4.449 4.170 0.010 0.000 0.281 260 I C 0.360 176.502 176.117 0.042 0.000 1.027 260 I CA -0.490 60.791 61.300 -0.032 0.000 1.111 260 I CB 1.612 39.532 38.000 -0.133 0.000 1.236 260 I HN 0.693 nan 8.210 nan 0.000 0.452 261 S N 4.710 120.434 115.700 0.040 0.000 3.559 261 S HA -0.220 4.256 4.470 0.010 0.000 0.369 261 S C 1.271 175.908 174.600 0.061 0.000 0.987 261 S CA 1.000 59.234 58.200 0.055 0.000 1.187 261 S CB -0.990 62.256 63.200 0.077 0.000 0.914 261 S HN 1.315 nan 8.310 nan 0.000 0.480 262 G N -0.343 108.482 108.800 0.042 0.000 2.241 262 G HA2 -0.354 3.613 3.960 0.010 0.000 0.244 262 G HA3 -0.354 3.613 3.960 0.010 0.000 0.244 262 G C -0.121 174.822 174.900 0.071 0.000 0.998 262 G CA 0.342 45.468 45.100 0.044 0.000 0.621 262 G HN 1.060 nan 8.290 nan 0.000 0.519 263 Y N 2.371 122.638 120.300 -0.055 0.000 2.320 263 Y HA 0.607 5.163 4.550 0.010 0.000 0.334 263 Y C 0.141 175.986 175.900 -0.091 0.000 1.055 263 Y CA -0.195 57.864 58.100 -0.068 0.000 1.143 263 Y CB 1.539 39.953 38.460 -0.078 0.000 1.193 263 Y HN 0.054 nan 8.280 nan 0.000 0.477 264 T N 6.474 120.599 114.554 -0.716 0.000 2.728 264 T HA 0.538 4.894 4.350 0.010 0.000 0.296 264 T C -0.377 173.670 174.700 -1.088 0.000 0.940 264 T CA -0.404 61.295 62.100 -0.668 0.000 1.013 264 T CB 0.373 69.029 68.868 -0.354 0.000 0.912 264 T HN 0.741 nan 8.240 nan 0.000 0.484 265 A N 3.807 126.183 122.820 -0.741 0.000 2.252 265 A HA 0.612 4.938 4.320 0.010 0.000 0.309 265 A C 0.452 177.939 177.584 -0.162 0.000 1.285 265 A CA -0.611 51.154 52.037 -0.452 0.000 0.900 265 A CB 0.315 19.233 19.000 -0.137 0.000 1.157 265 A HN 0.680 nan 8.150 nan 0.000 0.536 266 T N 2.291 116.757 114.554 -0.148 0.000 2.794 266 T HA 0.465 4.821 4.350 0.010 0.000 0.280 266 T C -0.278 174.431 174.700 0.014 0.000 0.987 266 T CA -0.261 61.810 62.100 -0.048 0.000 0.993 266 T CB 1.221 70.050 68.868 -0.065 0.000 0.939 266 T HN 0.371 nan 8.240 nan 0.000 0.449 267 V N 7.084 127.073 119.914 0.125 0.000 2.333 267 V HA 0.325 4.452 4.120 0.010 0.000 0.274 267 V C -2.014 174.154 176.094 0.123 0.000 1.028 267 V CA -2.140 60.244 62.300 0.140 0.000 0.851 267 V CB 0.847 32.842 31.823 0.286 0.000 1.000 267 V HN 0.703 nan 8.190 nan 0.000 0.456 268 P HA 0.109 nan 4.420 nan 0.000 0.271 268 P C 1.155 178.506 177.300 0.084 0.000 1.218 268 P CA 0.096 63.236 63.100 0.066 0.000 0.780 268 P CB 1.038 32.761 31.700 0.039 0.000 0.901 269 G N 1.918 110.771 108.800 0.088 0.000 2.462 269 G HA2 -0.274 3.692 3.960 0.010 0.000 0.220 269 G HA3 -0.274 3.692 3.960 0.010 0.000 0.220 269 G C 1.494 176.436 174.900 0.069 0.000 1.121 269 G CA 1.023 46.181 45.100 0.096 0.000 0.758 269 G HN 0.610 nan 8.290 nan 0.000 0.559 270 S N 0.225 115.953 115.700 0.048 0.000 2.423 270 S HA 0.095 4.571 4.470 0.010 0.000 0.231 270 S C 2.187 176.791 174.600 0.007 0.000 1.014 270 S CA 0.586 58.808 58.200 0.036 0.000 0.965 270 S CB -0.234 62.984 63.200 0.029 0.000 0.785 270 S HN 0.300 nan 8.310 nan 0.000 0.495 271 L N 0.544 121.770 121.223 0.006 0.000 2.313 271 L HA 0.215 4.562 4.340 0.010 0.000 0.214 271 L C 2.043 178.944 176.870 0.051 0.000 1.119 271 L CA 0.715 55.541 54.840 -0.024 0.000 0.809 271 L CB -0.449 41.612 42.059 0.004 0.000 0.933 271 L HN 0.331 nan 8.230 nan 0.000 0.449 272 I N -0.280 120.346 120.570 0.093 0.000 3.111 272 I HA -0.129 4.047 4.170 0.010 0.000 0.272 272 I C 0.947 177.224 176.117 0.266 0.000 1.268 272 I CA 0.267 61.648 61.300 0.133 0.000 1.467 272 I CB -0.296 37.748 38.000 0.073 0.000 1.087 272 I HN 0.210 nan 8.210 nan 0.000 0.467 273 N N 0.821 119.665 118.700 0.240 0.000 2.602 273 N HA -0.074 4.672 4.740 0.010 0.000 0.238 273 N C 0.643 176.299 175.510 0.243 0.000 1.084 273 N CA -0.077 53.187 53.050 0.356 0.000 0.952 273 N CB 0.255 38.916 38.487 0.290 0.000 1.244 273 N HN 0.157 nan 8.380 nan 0.000 0.512 274 Y N 4.034 124.432 120.300 0.163 0.000 2.145 274 Y HA 0.066 4.627 4.550 0.018 0.000 0.286 274 Y C 1.183 177.134 175.900 0.085 0.000 1.145 274 Y CA 1.990 60.146 58.100 0.093 0.000 1.148 274 Y CB -0.188 38.323 38.460 0.085 0.000 0.981 274 Y HN 0.532 nan 8.280 nan 0.000 0.507 275 G N -1.941 106.849 108.800 -0.017 0.000 2.345 275 G HA2 0.157 4.123 3.960 0.010 0.000 0.285 275 G HA3 0.157 4.123 3.960 0.010 0.000 0.285 275 G C -3.050 171.842 174.900 -0.013 0.000 1.297 275 G CA -0.933 44.098 45.100 -0.116 0.000 0.875 275 G HN -0.111 nan 8.290 nan 0.000 0.506 276 P HA 0.157 nan 4.420 nan 0.000 0.264 276 P C 1.113 178.419 177.300 0.011 0.000 1.193 276 P CA 0.744 63.836 63.100 -0.015 0.000 0.763 276 P CB 1.157 32.847 31.700 -0.017 0.000 0.810 277 S N 2.725 118.413 115.700 -0.020 0.000 2.453 277 S HA 0.044 4.521 4.470 0.010 0.000 0.231 277 S C 1.451 176.049 174.600 -0.004 0.000 1.005 277 S CA 0.611 58.800 58.200 -0.019 0.000 0.949 277 S CB -1.229 61.920 63.200 -0.084 0.000 0.774 277 S HN 0.750 nan 8.310 nan 0.000 0.510 278 G N 1.127 109.923 108.800 -0.008 0.000 2.272 278 G HA2 -0.200 3.767 3.960 0.010 0.000 0.280 278 G HA3 -0.200 3.767 3.960 0.010 0.000 0.280 278 G C -0.037 174.854 174.900 -0.015 0.000 1.067 278 G CA 0.341 45.437 45.100 -0.006 0.000 0.902 278 G HN 0.573 nan 8.290 nan 0.000 0.500 279 D N -0.674 119.711 120.400 -0.025 0.000 2.740 279 D HA 0.452 5.099 4.640 0.010 0.000 0.305 279 D C 1.208 177.491 176.300 -0.029 0.000 1.583 279 D CA 1.204 55.185 54.000 -0.030 0.000 0.790 279 D CB 0.034 40.807 40.800 -0.044 0.000 1.187 279 D HN 1.467 nan 8.370 nan 0.000 0.447 280 G N 0.268 109.055 108.800 -0.022 0.000 2.348 280 G HA2 -0.155 3.811 3.960 0.010 0.000 0.199 280 G HA3 -0.155 3.811 3.960 0.010 0.000 0.199 280 G C -0.349 174.541 174.900 -0.017 0.000 1.235 280 G CA 0.017 45.106 45.100 -0.018 0.000 1.264 280 G HN 0.065 nan 8.290 nan 0.000 0.543 281 S N 1.446 117.137 115.700 -0.016 0.000 2.592 281 S HA 0.570 5.047 4.470 0.010 0.000 0.243 281 S C 0.357 174.948 174.600 -0.015 0.000 1.160 281 S CA 0.620 58.814 58.200 -0.010 0.000 1.145 281 S CB 0.312 63.512 63.200 0.001 0.000 0.909 281 S HN 1.242 nan 8.310 nan 0.000 0.487 282 T N -1.788 112.740 114.554 -0.043 0.000 2.949 282 T HA 0.693 5.050 4.350 0.010 0.000 0.287 282 T C -0.081 174.537 174.700 -0.136 0.000 1.034 282 T CA -0.713 61.335 62.100 -0.087 0.000 1.018 282 T CB 1.213 70.014 68.868 -0.112 0.000 1.135 282 T HN 0.159 nan 8.240 nan 0.000 0.532 283 c N 1.145 119.577 118.600 -0.280 0.000 2.493 283 c HA 0.761 5.338 4.570 0.010 0.000 0.326 283 c C -0.100 173.648 174.090 -0.570 0.000 1.200 283 c CA -0.809 55.336 56.329 -0.307 0.000 1.739 283 c CB 0.961 43.379 42.510 -0.154 0.000 2.300 283 c HN 0.960 nan 8.230 nan 0.000 0.500 284 L N 2.495 123.585 121.223 -0.222 0.000 2.334 284 L HA 0.678 5.025 4.340 0.010 0.000 0.277 284 L C 0.652 177.523 176.870 0.002 0.000 1.075 284 L CA 0.510 55.254 54.840 -0.161 0.000 0.804 284 L CB 0.873 42.962 42.059 0.051 0.000 1.174 284 L HN 0.832 nan 8.230 nan 0.000 0.438 285 G N 2.352 111.230 108.800 0.131 0.000 2.483 285 G HA2 0.379 4.346 3.960 0.010 0.000 0.248 285 G HA3 0.379 4.346 3.960 0.010 0.000 0.248 285 G C 0.729 175.812 174.900 0.305 0.000 1.248 285 G CA -0.049 45.403 45.100 0.587 0.000 0.838 285 G HN 1.006 nan 8.290 nan 0.000 0.566 286 G N 0.456 109.421 108.800 0.276 0.000 2.572 286 G HA2 0.078 4.044 3.960 0.010 0.000 0.216 286 G HA3 0.078 4.044 3.960 0.010 0.000 0.216 286 G C 0.647 175.534 174.900 -0.021 0.000 1.133 286 G CA -0.010 45.157 45.100 0.112 0.000 0.791 286 G HN 0.531 nan 8.290 nan 0.000 0.538 287 I N 1.014 121.547 120.570 -0.061 0.000 2.336 287 I HA 0.363 4.539 4.170 0.010 0.000 0.292 287 I C -0.487 175.647 176.117 0.029 0.000 0.991 287 I CA -0.496 60.676 61.300 -0.213 0.000 1.227 287 I CB 1.608 39.219 38.000 -0.649 0.000 1.366 287 I HN 0.008 nan 8.210 nan 0.000 0.466 288 Q N 3.332 123.092 119.800 -0.065 0.000 2.615 288 Q HA 0.366 4.712 4.340 0.010 0.000 0.298 288 Q C -0.764 175.196 176.000 -0.067 0.000 1.023 288 Q CA -0.810 55.002 55.803 0.014 0.000 0.768 288 Q CB 2.041 30.775 28.738 -0.006 0.000 1.500 288 Q HN 0.574 nan 8.270 nan 0.000 0.441 289 S N 1.007 116.693 115.700 -0.025 0.000 2.562 289 S HA 0.029 4.506 4.470 0.010 0.000 0.281 289 S C 0.835 175.354 174.600 -0.135 0.000 1.333 289 S CA -0.096 58.056 58.200 -0.079 0.000 1.052 289 S CB 0.171 63.355 63.200 -0.027 0.000 0.884 289 S HN 0.631 nan 8.310 nan 0.000 0.506 290 N N 2.181 120.765 118.700 -0.194 0.000 2.383 290 N HA 0.011 4.757 4.740 0.010 0.000 0.192 290 N C 0.081 175.467 175.510 -0.208 0.000 1.141 290 N CA 0.410 53.318 53.050 -0.238 0.000 0.851 290 N CB -0.450 37.835 38.487 -0.337 0.000 0.976 290 N HN 0.514 nan 8.380 nan 0.000 0.465 291 S N -0.938 114.673 115.700 -0.148 0.000 3.581 291 S HA -0.086 4.390 4.470 0.010 0.000 0.354 291 S C 1.051 175.578 174.600 -0.122 0.000 1.059 291 S CA 0.855 58.986 58.200 -0.114 0.000 1.060 291 S CB -2.094 61.049 63.200 -0.096 0.000 0.908 291 S HN 1.236 nan 8.310 nan 0.000 0.475 292 G N 0.024 108.739 108.800 -0.142 0.000 2.160 292 G HA2 -0.347 3.619 3.960 0.010 0.000 0.251 292 G HA3 -0.347 3.619 3.960 0.010 0.000 0.251 292 G C 0.437 175.243 174.900 -0.157 0.000 1.008 292 G CA 0.503 45.527 45.100 -0.127 0.000 0.724 292 G HN 1.331 nan 8.290 nan 0.000 0.514 293 I N -2.744 117.676 120.570 -0.250 0.000 3.176 293 I HA 0.477 4.653 4.170 0.010 0.000 0.275 293 I C 2.040 177.976 176.117 -0.301 0.000 1.298 293 I CA 0.890 62.005 61.300 -0.307 0.000 1.445 293 I CB -0.206 37.485 38.000 -0.515 0.000 1.075 293 I HN 1.234 nan 8.210 nan 0.000 0.482 294 G N 0.684 109.340 108.800 -0.241 0.000 2.176 294 G HA2 -0.234 3.733 3.960 0.010 0.000 0.232 294 G HA3 -0.234 3.733 3.960 0.010 0.000 0.232 294 G C 0.133 175.075 174.900 0.070 0.000 0.986 294 G CA 0.100 45.174 45.100 -0.044 0.000 0.643 294 G HN 0.726 nan 8.290 nan 0.000 0.522 295 F N -0.852 119.058 119.950 -0.067 0.000 2.686 295 F HA 0.855 5.389 4.527 0.010 0.000 0.311 295 F C -0.219 175.493 175.800 -0.146 0.000 1.128 295 F CA -1.061 56.902 58.000 -0.063 0.000 0.946 295 F CB 0.819 39.812 39.000 -0.013 0.000 1.336 295 F HN 0.062 nan 8.300 nan 0.000 0.457 296 S N 0.977 116.698 115.700 0.036 0.000 2.651 296 S HA 0.745 5.222 4.470 0.010 0.000 0.291 296 S C -0.872 173.656 174.600 -0.120 0.000 1.141 296 S CA -0.499 57.547 58.200 -0.257 0.000 1.027 296 S CB 1.496 64.402 63.200 -0.489 0.000 1.043 296 S HN 0.466 nan 8.310 nan 0.000 0.530 297 I N 2.074 122.489 120.570 -0.260 0.000 2.390 297 I HA 0.306 4.482 4.170 0.010 0.000 0.283 297 I C -1.042 174.993 176.117 -0.136 0.000 1.016 297 I CA -0.025 61.237 61.300 -0.064 0.000 1.151 297 I CB 0.419 38.395 38.000 -0.039 0.000 1.293 297 I HN 0.474 nan 8.210 nan 0.000 0.458 298 F N 5.286 125.289 119.950 0.088 0.000 2.515 298 F HA 0.459 4.992 4.527 0.010 0.000 0.353 298 F C 1.306 177.245 175.800 0.231 0.000 1.213 298 F CA -0.148 57.901 58.000 0.082 0.000 1.194 298 F CB 0.182 39.193 39.000 0.018 0.000 1.488 298 F HN 0.547 nan 8.300 nan 0.000 0.619 299 G N 1.282 110.244 108.800 0.270 0.000 2.509 299 G HA2 0.021 3.987 3.960 0.010 0.000 0.269 299 G HA3 0.021 3.987 3.960 0.010 0.000 0.269 299 G C 0.691 175.773 174.900 0.304 0.000 1.416 299 G CA -0.383 44.876 45.100 0.265 0.000 1.052 299 G HN 0.365 nan 8.290 nan 0.000 0.542 300 D N -0.470 120.077 120.400 0.244 0.000 2.149 300 D HA -0.136 4.510 4.640 0.010 0.000 0.198 300 D C 2.555 178.996 176.300 0.236 0.000 0.990 300 D CA 0.505 54.639 54.000 0.224 0.000 0.839 300 D CB -0.027 40.953 40.800 0.301 0.000 0.948 300 D HN 0.129 nan 8.370 nan 0.000 0.460 301 I N 0.519 121.232 120.570 0.238 0.000 2.151 301 I HA -0.274 3.903 4.170 0.010 0.000 0.243 301 I C 2.325 178.585 176.117 0.239 0.000 1.080 301 I CA 1.063 62.490 61.300 0.212 0.000 1.339 301 I CB -0.964 37.128 38.000 0.152 0.000 1.039 301 I HN -0.012 nan 8.210 nan 0.000 0.409 302 F N 1.552 121.602 119.950 0.166 0.000 2.128 302 F HA -0.145 4.388 4.527 0.011 0.000 0.295 302 F C 2.381 178.298 175.800 0.196 0.000 1.100 302 F CA 1.407 59.544 58.000 0.229 0.000 1.260 302 F CB -0.337 38.899 39.000 0.393 0.000 1.009 302 F HN -0.105 nan 8.300 nan 0.000 0.476 303 L N 0.383 121.757 121.223 0.251 0.000 2.131 303 L HA -0.222 4.125 4.340 0.010 0.000 0.210 303 L C 2.262 179.098 176.870 -0.056 0.000 1.092 303 L CA 1.345 56.220 54.840 0.058 0.000 0.759 303 L CB -0.784 41.363 42.059 0.147 0.000 0.903 303 L HN 0.060 nan 8.230 nan 0.000 0.435 304 K N -0.030 120.366 120.400 -0.006 0.000 2.442 304 K HA -0.119 4.207 4.320 0.010 0.000 0.198 304 K C 2.002 178.591 176.600 -0.019 0.000 1.044 304 K CA 1.426 57.721 56.287 0.013 0.000 0.948 304 K CB -0.068 32.490 32.500 0.097 0.000 0.762 304 K HN 0.422 nan 8.250 nan 0.000 0.472 305 S N -0.533 115.108 115.700 -0.098 0.000 2.540 305 S HA 0.102 4.578 4.470 0.010 0.000 0.218 305 S C 0.377 174.905 174.600 -0.120 0.000 0.977 305 S CA -0.438 57.698 58.200 -0.106 0.000 0.918 305 S CB 0.366 63.479 63.200 -0.146 0.000 0.806 305 S HN -0.001 nan 8.310 nan 0.000 0.496 306 Q N 0.184 119.898 119.800 -0.142 0.000 2.484 306 Q HA 0.389 4.736 4.340 0.010 0.000 0.285 306 Q C -1.863 174.136 176.000 -0.003 0.000 1.097 306 Q CA -0.700 55.064 55.803 -0.066 0.000 0.802 306 Q CB 1.758 30.431 28.738 -0.108 0.000 1.444 306 Q HN 0.487 nan 8.270 nan 0.000 0.429 307 Y N 0.616 120.833 120.300 -0.139 0.000 2.335 307 Y HA 0.483 5.039 4.550 0.009 0.000 0.339 307 Y C -0.952 174.749 175.900 -0.331 0.000 0.987 307 Y CA -0.555 57.430 58.100 -0.192 0.000 1.140 307 Y CB 0.954 39.340 38.460 -0.124 0.000 1.173 307 Y HN 0.293 nan 8.280 nan 0.000 0.486 308 V N 7.077 126.563 119.914 -0.713 0.000 2.495 308 V HA 0.392 4.518 4.120 0.010 0.000 0.298 308 V C -0.767 174.741 176.094 -0.976 0.000 1.031 308 V CA -1.027 60.760 62.300 -0.854 0.000 0.871 308 V CB 1.519 32.922 31.823 -0.700 0.000 0.988 308 V HN 0.566 nan 8.190 nan 0.000 0.432 309 V N 4.960 124.260 119.914 -1.023 0.000 2.370 309 V HA 0.448 4.574 4.120 0.010 0.000 0.283 309 V C -0.677 174.853 176.094 -0.940 0.000 1.023 309 V CA -0.293 61.527 62.300 -0.801 0.000 0.857 309 V CB 1.144 32.656 31.823 -0.518 0.000 0.985 309 V HN 0.683 nan 8.190 nan 0.000 0.443 310 F N 3.233 122.499 119.950 -1.139 0.000 2.313 310 F HA 0.412 4.945 4.527 0.010 0.000 0.369 310 F C 0.342 175.642 175.800 -0.833 0.000 1.109 310 F CA -0.616 56.487 58.000 -1.494 0.000 1.132 310 F CB 0.848 38.199 39.000 -2.748 0.000 1.291 310 F HN 0.408 nan 8.300 nan 0.000 0.496 311 D N 1.228 121.561 120.400 -0.111 0.000 2.303 311 D HA 0.146 4.792 4.640 0.010 0.000 0.236 311 D C 0.997 177.558 176.300 0.435 0.000 1.068 311 D CA -0.222 53.871 54.000 0.155 0.000 0.830 311 D CB 1.611 42.462 40.800 0.086 0.000 1.109 311 D HN 0.416 nan 8.370 nan 0.000 0.496 312 S N 2.284 118.283 115.700 0.499 0.000 2.453 312 S HA -0.107 4.369 4.470 0.010 0.000 0.231 312 S C 0.621 175.405 174.600 0.308 0.000 1.005 312 S CA 0.126 58.638 58.200 0.521 0.000 0.949 312 S CB -0.125 63.409 63.200 0.557 0.000 0.774 312 S HN 0.450 nan 8.310 nan 0.000 0.510 313 D N 1.198 121.724 120.400 0.210 0.000 2.348 313 D HA 0.512 5.159 4.640 0.010 0.000 0.259 313 D C 0.927 177.276 176.300 0.082 0.000 1.296 313 D CA 1.153 55.219 54.000 0.110 0.000 0.931 313 D CB 0.121 40.958 40.800 0.061 0.000 1.067 313 D HN 0.397 nan 8.370 nan 0.000 0.503 314 G N 3.611 112.456 108.800 0.075 0.000 3.432 314 G HA2 -0.143 3.824 3.960 0.010 0.000 0.188 314 G HA3 -0.143 3.824 3.960 0.010 0.000 0.188 314 G C -1.946 172.983 174.900 0.049 0.000 2.301 314 G CA -0.471 44.662 45.100 0.055 0.000 1.337 314 G HN 0.532 nan 8.290 nan 0.000 0.406 315 P HA 0.500 nan 4.420 nan 0.000 0.275 315 P C -0.765 176.656 177.300 0.201 0.000 1.266 315 P CA 0.228 63.449 63.100 0.201 0.000 0.793 315 P CB 1.059 32.922 31.700 0.272 0.000 1.074 316 Q N -0.767 119.196 119.800 0.272 0.000 2.534 316 Q HA 0.692 5.038 4.340 0.010 0.000 0.290 316 Q C -1.754 174.327 176.000 0.137 0.000 0.991 316 Q CA -1.084 54.840 55.803 0.202 0.000 0.783 316 Q CB 1.254 30.069 28.738 0.129 0.000 1.470 316 Q HN 0.283 nan 8.270 nan 0.000 0.406 317 L N 0.584 121.778 121.223 -0.048 0.000 2.365 317 L HA 0.837 5.184 4.340 0.010 0.000 0.273 317 L C -0.192 176.268 176.870 -0.683 0.000 1.000 317 L CA -0.843 53.673 54.840 -0.540 0.000 0.819 317 L CB 2.334 43.888 42.059 -0.842 0.000 1.284 317 L HN 0.898 nan 8.230 nan 0.000 0.418 318 G N 1.620 109.792 108.800 -1.048 0.000 2.416 318 G HA2 0.745 4.711 3.960 0.010 0.000 0.329 318 G HA3 0.745 4.711 3.960 0.010 0.000 0.329 318 G C -1.490 172.612 174.900 -1.330 0.000 1.173 318 G CA -0.243 44.020 45.100 -1.394 0.000 0.929 318 G HN 0.263 nan 8.290 nan 0.000 0.475 319 F N 0.315 119.778 119.950 -0.810 0.000 2.565 319 F HA 0.797 5.329 4.527 0.010 0.000 0.313 319 F C 0.351 175.653 175.800 -0.829 0.000 1.091 319 F CA -0.612 56.982 58.000 -0.677 0.000 0.915 319 F CB 2.862 41.567 39.000 -0.492 0.000 1.208 319 F HN 0.759 nan 8.300 nan 0.000 0.453 320 A N 2.444 125.037 122.820 -0.379 0.000 2.604 320 A HA 0.830 5.156 4.320 0.010 0.000 0.295 320 A C -3.189 174.396 177.584 0.001 0.000 1.067 320 A CA -1.823 50.020 52.037 -0.324 0.000 0.683 320 A CB 1.692 20.448 19.000 -0.408 0.000 1.281 320 A HN 0.345 nan 8.150 nan 0.000 0.407 321 P HA 0.185 nan 4.420 nan 0.000 0.271 321 P C -0.558 176.803 177.300 0.102 0.000 1.216 321 P CA 0.068 63.236 63.100 0.114 0.000 0.776 321 P CB 0.421 32.187 31.700 0.110 0.000 0.881 322 Q N 1.134 120.979 119.800 0.074 0.000 2.364 322 Q HA 0.343 4.689 4.340 0.010 0.000 0.267 322 Q C 0.397 176.417 176.000 0.035 0.000 0.999 322 Q CA -0.202 55.644 55.803 0.071 0.000 0.886 322 Q CB 0.657 29.427 28.738 0.054 0.000 1.243 322 Q HN 0.523 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.819 122.820 -0.002 0.000 2.254 323 A HA 0.000 4.326 4.320 0.010 0.000 0.244 323 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 323 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486