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 1n31_1_B DATA FIRST_RESID 8 DATA SEQUENCE TPDRHQFPGL ANKTYFNFGG QGILPTVALE AITAMYGYLQ ENGPFSIAAN DATA SEQUENCE QHIQQLIAQL RQALAETFNV DPNTITITDN VTTGCDIVLW GLDWHQGDEI DATA SEQUENCE LLTDCEHPGI IAIVQAIAAR FGITYRFFPV AATLNQGDAA AVLANHLGPK DATA SEQUENCE TRLVILSHLL WNTGQVLPLA EIMAVCRRHQ GNYPVRVLVD GAQSAGSLPL DATA SEQUENCE DFSRLEVDYY AFTGHAWFAG PAGVGGLYIH GDCLGEINPT YVGWRSITYG DATA SEQUENCE AKGEPTGWAE GGKRFEVATS AYPQYAGLLA ALQLHQRQGT AEERYQAICQ DATA SEQUENCE RSEFLWRGLN QLPHVHCLAT SAPQAGLVSF TVDSPLGHRA IVQKLEEQRI DATA SEQUENCE YLRTIADPDC IRACCHYITD EEEINHLLAR LADFGP 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.719 174.700 0.031 0.000 1.109 8 T CA 0.000 62.105 62.100 0.008 0.000 1.349 8 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 9 P HA 0.376 nan 4.420 nan 0.000 0.271 9 P C -0.938 176.396 177.300 0.057 0.000 1.216 9 P CA -0.173 63.009 63.100 0.137 0.000 0.776 9 P CB 0.887 32.702 31.700 0.191 0.000 0.881 10 D N 2.111 122.571 120.400 0.101 0.000 2.494 10 D HA 0.084 4.721 4.640 -0.005 0.000 0.217 10 D C 1.185 177.534 176.300 0.082 0.000 1.153 10 D CA -0.274 53.741 54.000 0.025 0.000 0.954 10 D CB 0.192 41.023 40.800 0.053 0.000 1.034 10 D HN 0.203 nan 8.370 nan 0.000 0.518 11 R N 0.879 121.361 120.500 -0.030 0.000 2.193 11 R HA -0.106 4.231 4.340 -0.005 0.000 0.229 11 R C 1.284 177.705 176.300 0.203 0.000 1.110 11 R CA 1.017 57.161 56.100 0.073 0.000 0.988 11 R CB -0.076 30.215 30.300 -0.016 0.000 0.871 11 R HN 0.632 nan 8.270 nan 0.000 0.458 12 H N -0.247 118.886 119.070 0.105 0.000 2.521 12 H HA -0.029 4.523 4.556 -0.006 0.000 0.286 12 H C 1.718 177.058 175.328 0.019 0.000 1.034 12 H CA 0.145 56.226 56.048 0.056 0.000 1.278 12 H CB 0.298 30.078 29.762 0.029 0.000 1.386 12 H HN 0.130 nan 8.280 nan 0.000 0.567 13 Q N 0.197 120.059 119.800 0.103 0.000 2.369 13 Q HA -0.039 4.298 4.340 -0.005 0.000 0.206 13 Q C -0.268 175.493 176.000 -0.399 0.000 0.963 13 Q CA 0.777 56.475 55.803 -0.175 0.000 0.894 13 Q CB 0.281 28.830 28.738 -0.315 0.000 0.965 13 Q HN 0.438 nan 8.270 nan 0.000 0.475 14 F N 1.538 121.496 119.950 0.013 0.000 2.371 14 F HA 0.254 4.777 4.527 -0.005 0.000 0.343 14 F C -1.428 174.369 175.800 -0.005 0.000 1.150 14 F CA -2.265 55.730 58.000 -0.007 0.000 1.220 14 F CB 1.169 40.156 39.000 -0.021 0.000 1.475 14 F HN -0.081 nan 8.300 nan 0.000 0.521 15 P HA -0.165 nan 4.420 nan 0.000 0.218 15 P C 1.677 178.996 177.300 0.032 0.000 1.146 15 P CA 1.340 64.471 63.100 0.051 0.000 0.813 15 P CB 0.254 31.959 31.700 0.007 0.000 0.778 16 G N 0.130 108.940 108.800 0.016 0.000 2.509 16 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.218 16 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.218 16 G C 1.619 176.481 174.900 -0.064 0.000 1.124 16 G CA 0.136 45.199 45.100 -0.062 0.000 0.776 16 G HN 0.248 nan 8.290 nan 0.000 0.547 17 L N 0.647 121.874 121.223 0.007 0.000 2.131 17 L HA 0.073 4.410 4.340 -0.005 0.000 0.210 17 L C 2.259 179.149 176.870 0.033 0.000 1.092 17 L CA 0.297 55.147 54.840 0.018 0.000 0.759 17 L CB -0.465 41.629 42.059 0.059 0.000 0.903 17 L HN 0.256 nan 8.230 nan 0.000 0.435 18 A N 1.083 123.927 122.820 0.040 0.000 2.425 18 A HA 0.102 4.419 4.320 -0.005 0.000 0.242 18 A C 0.964 178.571 177.584 0.038 0.000 1.077 18 A CA 0.218 52.279 52.037 0.040 0.000 0.781 18 A CB -0.032 18.989 19.000 0.034 0.000 1.020 18 A HN 0.680 nan 8.150 nan 0.000 0.494 19 N N -0.674 118.052 118.700 0.042 0.000 2.693 19 N HA -0.266 4.471 4.740 -0.005 0.000 0.249 19 N C -0.301 175.269 175.510 0.100 0.000 1.119 19 N CA 1.873 54.956 53.050 0.055 0.000 0.717 19 N CB -2.116 36.398 38.487 0.045 0.000 1.071 19 N HN 1.127 nan 8.380 nan 0.000 0.555 20 K N -3.366 117.108 120.400 0.123 0.000 2.615 20 K HA 0.543 4.860 4.320 -0.005 0.000 0.291 20 K C -1.550 175.186 176.600 0.225 0.000 1.017 20 K CA -0.928 55.498 56.287 0.231 0.000 0.882 20 K CB 0.759 33.434 32.500 0.291 0.000 1.522 20 K HN -0.092 nan 8.250 nan 0.000 0.412 21 T N 1.702 116.456 114.554 0.333 0.000 3.060 21 T HA 0.211 4.558 4.350 -0.005 0.000 0.367 21 T C -1.741 173.135 174.700 0.293 0.000 1.229 21 T CA -0.387 61.880 62.100 0.279 0.000 1.104 21 T CB -0.311 68.811 68.868 0.424 0.000 1.083 21 T HN 0.446 nan 8.240 nan 0.000 0.524 22 Y N 2.169 122.411 120.300 -0.097 0.000 2.350 22 Y HA 0.442 4.988 4.550 -0.006 0.000 0.340 22 Y C -0.258 175.320 175.900 -0.536 0.000 1.006 22 Y CA -0.814 57.146 58.100 -0.233 0.000 1.166 22 Y CB 0.435 38.642 38.460 -0.422 0.000 1.168 22 Y HN 0.634 nan 8.280 nan 0.000 0.502 23 F N 3.547 123.244 119.950 -0.422 0.000 2.814 23 F HA 0.276 4.799 4.527 -0.006 0.000 0.326 23 F C 0.396 175.885 175.800 -0.518 0.000 1.159 23 F CA -0.297 57.543 58.000 -0.265 0.000 1.234 23 F CB 0.334 39.332 39.000 -0.003 0.000 1.016 23 F HN 0.471 nan 8.300 nan 0.000 0.510 24 N N -0.125 117.874 118.700 -1.169 0.000 2.389 24 N HA 0.157 4.893 4.740 -0.005 0.000 0.260 24 N C 1.083 176.247 175.510 -0.577 0.000 1.191 24 N CA 0.032 52.596 53.050 -0.810 0.000 0.885 24 N CB -0.187 37.841 38.487 -0.765 0.000 1.162 24 N HN 0.188 nan 8.380 nan 0.000 0.512 25 F N 0.401 120.147 119.950 -0.340 0.000 2.202 25 F HA -0.072 4.452 4.527 -0.005 0.000 0.301 25 F C 2.476 177.815 175.800 -0.769 0.000 1.082 25 F CA 1.078 58.791 58.000 -0.477 0.000 1.313 25 F CB -0.444 38.050 39.000 -0.843 0.000 1.024 25 F HN 0.190 nan 8.300 nan 0.000 0.495 26 G N -0.382 108.129 108.800 -0.481 0.000 2.471 26 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.219 26 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.219 26 G C 1.896 176.764 174.900 -0.055 0.000 1.125 26 G CA 0.807 45.781 45.100 -0.210 0.000 0.775 26 G HN 0.511 nan 8.290 nan 0.000 0.548 27 G N -1.107 107.665 108.800 -0.047 0.000 2.447 27 G HA2 0.297 4.253 3.960 -0.005 0.000 0.211 27 G HA3 0.297 4.253 3.960 -0.005 0.000 0.211 27 G C 0.562 175.493 174.900 0.051 0.000 1.184 27 G CA 0.512 45.641 45.100 0.049 0.000 0.813 27 G HN 0.510 nan 8.290 nan 0.000 0.540 28 Q N -0.909 118.925 119.800 0.057 0.000 2.327 28 Q HA 0.493 4.830 4.340 -0.005 0.000 0.265 28 Q C -0.592 175.482 176.000 0.123 0.000 0.993 28 Q CA -0.621 55.258 55.803 0.126 0.000 0.885 28 Q CB 1.600 30.482 28.738 0.239 0.000 1.379 28 Q HN 0.332 nan 8.270 nan 0.000 0.408 29 G N 2.683 111.563 108.800 0.133 0.000 2.539 29 G HA2 0.429 4.386 3.960 -0.005 0.000 0.258 29 G HA3 0.429 4.386 3.960 -0.005 0.000 0.258 29 G C -0.179 174.795 174.900 0.125 0.000 1.202 29 G CA -0.590 44.643 45.100 0.223 0.000 0.851 29 G HN 0.636 nan 8.290 nan 0.000 0.556 30 I N 0.493 121.123 120.570 0.100 0.000 2.471 30 I HA 0.040 4.207 4.170 -0.005 0.000 0.286 30 I C 0.248 176.513 176.117 0.246 0.000 1.079 30 I CA -0.398 60.902 61.300 -0.000 0.000 1.398 30 I CB 1.244 39.215 38.000 -0.048 0.000 1.403 30 I HN 0.203 nan 8.210 nan 0.000 0.530 31 L N 10.758 132.057 121.223 0.128 0.000 2.418 31 L HA 0.307 4.644 4.340 -0.005 0.000 0.274 31 L C -2.005 174.887 176.870 0.037 0.000 1.135 31 L CA -1.153 53.760 54.840 0.121 0.000 0.870 31 L CB 0.122 42.221 42.059 0.065 0.000 1.154 31 L HN 0.355 nan 8.230 nan 0.000 0.462 32 P HA 0.093 nan 4.420 nan 0.000 0.275 32 P C 0.352 177.511 177.300 -0.236 0.000 1.228 32 P CA -0.273 62.556 63.100 -0.451 0.000 0.786 32 P CB 0.806 32.072 31.700 -0.725 0.000 0.927 33 T N 1.559 115.974 114.554 -0.233 0.000 2.685 33 T HA -0.149 4.198 4.350 -0.005 0.000 0.268 33 T C 1.684 176.326 174.700 -0.097 0.000 1.034 33 T CA 2.393 64.418 62.100 -0.124 0.000 1.149 33 T CB -0.863 67.942 68.868 -0.105 0.000 0.860 33 T HN 0.443 nan 8.240 nan 0.000 0.449 34 V N 0.652 120.489 119.914 -0.129 0.000 2.594 34 V HA -0.041 4.075 4.120 -0.005 0.000 0.253 34 V C 2.590 178.652 176.094 -0.053 0.000 1.069 34 V CA 1.452 63.701 62.300 -0.085 0.000 1.082 34 V CB -1.529 30.232 31.823 -0.102 0.000 0.680 34 V HN 0.462 nan 8.190 nan 0.000 0.469 35 A N 0.547 123.332 122.820 -0.058 0.000 1.872 35 A HA 0.000 4.317 4.320 -0.005 0.000 0.214 35 A C 2.122 179.717 177.584 0.018 0.000 1.187 35 A CA 1.742 53.774 52.037 -0.007 0.000 0.614 35 A CB -0.639 18.368 19.000 0.012 0.000 0.826 35 A HN 0.519 nan 8.150 nan 0.000 0.442 36 L N 0.317 121.545 121.223 0.008 0.000 2.042 36 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 36 L C 2.215 179.109 176.870 0.041 0.000 1.076 36 L CA 2.402 57.260 54.840 0.031 0.000 0.749 36 L CB -0.662 41.406 42.059 0.016 0.000 0.893 36 L HN 0.534 nan 8.230 nan 0.000 0.432 37 E N -0.720 119.492 120.200 0.020 0.000 2.058 37 E HA -0.253 4.093 4.350 -0.005 0.000 0.194 37 E C 2.170 178.796 176.600 0.043 0.000 0.997 37 E CA 1.272 57.689 56.400 0.028 0.000 0.801 37 E CB -0.344 29.361 29.700 0.008 0.000 0.746 37 E HN 0.650 nan 8.360 nan 0.000 0.450 38 A N 0.922 123.762 122.820 0.032 0.000 1.933 38 A HA -0.173 4.144 4.320 -0.005 0.000 0.218 38 A C 2.149 179.762 177.584 0.048 0.000 1.175 38 A CA 1.062 53.121 52.037 0.037 0.000 0.628 38 A CB -0.541 18.474 19.000 0.024 0.000 0.814 38 A HN 0.146 nan 8.150 nan 0.000 0.444 39 I N -0.590 120.015 120.570 0.060 0.000 2.142 39 I HA -0.228 3.939 4.170 -0.005 0.000 0.240 39 I C 2.619 178.815 176.117 0.132 0.000 1.078 39 I CA 1.840 63.179 61.300 0.066 0.000 1.343 39 I CB -0.657 37.411 38.000 0.114 0.000 1.046 39 I HN 0.250 nan 8.210 nan 0.000 0.405 40 T N 0.781 115.439 114.554 0.174 0.000 2.746 40 T HA -0.160 4.186 4.350 -0.005 0.000 0.267 40 T C 2.027 176.839 174.700 0.186 0.000 1.039 40 T CA 1.407 63.640 62.100 0.223 0.000 1.142 40 T CB -0.354 68.595 68.868 0.135 0.000 0.866 40 T HN 0.475 nan 8.240 nan 0.000 0.444 41 A N 1.324 124.218 122.820 0.123 0.000 1.933 41 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 41 A C 2.231 179.899 177.584 0.140 0.000 1.175 41 A CA 1.852 53.959 52.037 0.117 0.000 0.628 41 A CB -0.659 18.396 19.000 0.091 0.000 0.814 41 A HN 0.407 nan 8.150 nan 0.000 0.444 42 M N -1.408 118.248 119.600 0.092 0.000 2.159 42 M HA -0.086 4.391 4.480 -0.005 0.000 0.263 42 M C 1.780 178.122 176.300 0.069 0.000 1.063 42 M CA 1.474 56.811 55.300 0.061 0.000 1.110 42 M CB -0.818 31.747 32.600 -0.058 0.000 1.374 42 M HN 0.491 nan 8.290 nan 0.000 0.411 43 Y N -0.859 119.513 120.300 0.120 0.000 2.242 43 Y HA -0.071 4.475 4.550 -0.005 0.000 0.291 43 Y C 2.343 178.293 175.900 0.085 0.000 1.137 43 Y CA 1.171 59.329 58.100 0.097 0.000 1.181 43 Y CB -0.773 37.727 38.460 0.067 0.000 0.989 43 Y HN 0.379 nan 8.280 nan 0.000 0.527 44 G N -1.308 107.636 108.800 0.239 0.000 2.408 44 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.217 44 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.217 44 G C 1.415 176.370 174.900 0.092 0.000 1.150 44 G CA 0.790 45.973 45.100 0.138 0.000 0.776 44 G HN 0.461 nan 8.290 nan 0.000 0.542 45 Y N 1.114 121.417 120.300 0.005 0.000 2.200 45 Y HA 0.005 4.552 4.550 -0.005 0.000 0.290 45 Y C 2.566 178.427 175.900 -0.065 0.000 1.137 45 Y CA 1.266 59.316 58.100 -0.083 0.000 1.163 45 Y CB -0.149 38.194 38.460 -0.196 0.000 0.988 45 Y HN 0.101 nan 8.280 nan 0.000 0.518 46 L N 0.021 121.353 121.223 0.180 0.000 2.056 46 L HA -0.244 4.093 4.340 -0.005 0.000 0.207 46 L C 2.648 179.540 176.870 0.038 0.000 1.078 46 L CA 1.872 56.792 54.840 0.133 0.000 0.749 46 L CB -0.730 41.443 42.059 0.190 0.000 0.901 46 L HN 0.303 nan 8.230 nan 0.000 0.433 47 Q N 0.411 120.243 119.800 0.054 0.000 2.084 47 Q HA -0.280 4.056 4.340 -0.005 0.000 0.202 47 Q C 2.098 178.069 176.000 -0.047 0.000 0.978 47 Q CA 1.986 57.803 55.803 0.024 0.000 0.844 47 Q CB 0.075 28.838 28.738 0.043 0.000 0.898 47 Q HN 0.359 nan 8.270 nan 0.000 0.426 48 E N 0.358 120.491 120.200 -0.113 0.000 2.107 48 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 48 E C 0.958 177.421 176.600 -0.228 0.000 0.982 48 E CA 1.508 57.807 56.400 -0.169 0.000 0.809 48 E CB 0.104 29.677 29.700 -0.212 0.000 0.756 48 E HN 0.413 nan 8.360 nan 0.000 0.459 49 N N -1.111 117.388 118.700 -0.336 0.000 2.184 49 N HA 0.193 4.930 4.740 -0.005 0.000 0.206 49 N C 0.434 175.854 175.510 -0.149 0.000 1.151 49 N CA 0.668 53.527 53.050 -0.319 0.000 0.878 49 N CB 1.737 39.843 38.487 -0.636 0.000 1.014 49 N HN 0.231 nan 8.380 nan 0.000 0.512 50 G N 1.457 110.210 108.800 -0.078 0.000 3.535 50 G HA2 0.099 4.056 3.960 -0.005 0.000 0.169 50 G HA3 0.099 4.056 3.960 -0.005 0.000 0.169 50 G C -1.817 173.112 174.900 0.049 0.000 1.241 50 G CA -0.013 45.092 45.100 0.007 0.000 1.334 50 G HN -0.052 nan 8.290 nan 0.000 0.717 51 P HA 0.160 nan 4.420 nan 0.000 0.233 51 P C -0.409 176.987 177.300 0.160 0.000 1.167 51 P CA 0.537 63.716 63.100 0.131 0.000 0.770 51 P CB 0.287 32.084 31.700 0.163 0.000 0.837 52 F N 1.780 121.750 119.950 0.032 0.000 2.403 52 F HA 0.444 4.968 4.527 -0.005 0.000 0.355 52 F C -0.145 175.654 175.800 -0.002 0.000 1.119 52 F CA -0.011 57.999 58.000 0.017 0.000 1.007 52 F CB 1.251 40.251 39.000 0.001 0.000 1.194 52 F HN -0.075 nan 8.300 nan 0.000 0.443 53 S N 5.093 120.642 115.700 -0.251 0.000 2.663 53 S HA 0.350 4.817 4.470 -0.005 0.000 0.264 53 S C 0.253 174.741 174.600 -0.187 0.000 1.112 53 S CA -1.026 57.110 58.200 -0.108 0.000 0.823 53 S CB 0.458 63.647 63.200 -0.017 0.000 1.111 53 S HN 0.321 nan 8.310 nan 0.000 0.476 54 I N 1.337 121.850 120.570 -0.094 0.000 2.127 54 I HA -0.117 4.049 4.170 -0.005 0.000 0.241 54 I C 3.034 179.120 176.117 -0.051 0.000 1.075 54 I CA 2.442 63.694 61.300 -0.080 0.000 1.334 54 I CB -2.269 35.708 38.000 -0.038 0.000 1.040 54 I HN 0.897 nan 8.210 nan 0.000 0.405 55 A N 0.916 123.728 122.820 -0.014 0.000 1.877 55 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 55 A C 2.581 180.235 177.584 0.118 0.000 1.186 55 A CA 2.290 54.358 52.037 0.050 0.000 0.620 55 A CB -0.889 18.135 19.000 0.040 0.000 0.822 55 A HN 0.446 nan 8.150 nan 0.000 0.443 56 A N 0.194 123.058 122.820 0.073 0.000 1.873 56 A HA -0.183 4.134 4.320 -0.005 0.000 0.215 56 A C 1.890 179.479 177.584 0.008 0.000 1.186 56 A CA 1.847 53.964 52.037 0.132 0.000 0.616 56 A CB -0.679 18.350 19.000 0.049 0.000 0.823 56 A HN 0.529 nan 8.150 nan 0.000 0.442 57 N N -0.287 118.329 118.700 -0.140 0.000 2.223 57 N HA -0.188 4.549 4.740 -0.005 0.000 0.185 57 N C 1.834 177.274 175.510 -0.116 0.000 1.016 57 N CA 1.558 54.484 53.050 -0.207 0.000 0.863 57 N CB -0.458 37.828 38.487 -0.335 0.000 0.983 57 N HN 0.790 nan 8.380 nan 0.000 0.429 58 Q N -0.178 119.589 119.800 -0.054 0.000 2.046 58 Q HA -0.191 4.146 4.340 -0.005 0.000 0.200 58 Q C 1.849 177.832 176.000 -0.028 0.000 0.975 58 Q CA 1.373 57.159 55.803 -0.028 0.000 0.836 58 Q CB -0.180 28.561 28.738 0.005 0.000 0.896 58 Q HN 0.469 nan 8.270 nan 0.000 0.428 59 H N 0.139 119.143 119.070 -0.109 0.000 2.387 59 H HA -0.106 4.447 4.556 -0.005 0.000 0.299 59 H C 1.807 177.003 175.328 -0.219 0.000 1.099 59 H CA 2.158 58.077 56.048 -0.215 0.000 1.315 59 H CB -0.067 29.457 29.762 -0.396 0.000 1.380 59 H HN 0.303 nan 8.280 nan 0.000 0.513 60 I N -0.069 120.410 120.570 -0.151 0.000 2.252 60 I HA -0.256 3.911 4.170 -0.005 0.000 0.245 60 I C 2.393 178.366 176.117 -0.240 0.000 1.102 60 I CA 1.191 62.315 61.300 -0.293 0.000 1.385 60 I CB -0.284 37.413 38.000 -0.505 0.000 1.064 60 I HN 0.404 nan 8.210 nan 0.000 0.414 61 Q N 0.278 119.980 119.800 -0.162 0.000 2.124 61 Q HA -0.264 4.073 4.340 -0.005 0.000 0.202 61 Q C 2.214 178.165 176.000 -0.082 0.000 0.977 61 Q CA 1.480 57.232 55.803 -0.085 0.000 0.850 61 Q CB -0.138 28.575 28.738 -0.041 0.000 0.901 61 Q HN 0.620 nan 8.270 nan 0.000 0.429 62 Q N 0.194 119.917 119.800 -0.129 0.000 2.079 62 Q HA -0.152 4.185 4.340 -0.005 0.000 0.200 62 Q C 2.179 178.086 176.000 -0.155 0.000 0.974 62 Q CA 0.888 56.608 55.803 -0.139 0.000 0.840 62 Q CB -0.143 28.486 28.738 -0.182 0.000 0.898 62 Q HN 0.234 nan 8.270 nan 0.000 0.430 63 L N 0.850 121.942 121.223 -0.218 0.000 2.017 63 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 63 L C 1.974 178.837 176.870 -0.012 0.000 1.073 63 L CA 1.612 56.362 54.840 -0.149 0.000 0.745 63 L CB -0.353 41.609 42.059 -0.161 0.000 0.894 63 L HN 0.177 nan 8.230 nan 0.000 0.432 64 I N -0.162 120.430 120.570 0.035 0.000 2.208 64 I HA -0.322 3.845 4.170 -0.005 0.000 0.245 64 I C 2.606 178.744 176.117 0.034 0.000 1.097 64 I CA 1.314 62.682 61.300 0.113 0.000 1.363 64 I CB -0.693 37.391 38.000 0.141 0.000 1.051 64 I HN 0.402 nan 8.210 nan 0.000 0.413 65 A N 0.016 122.839 122.820 0.004 0.000 1.933 65 A HA -0.240 4.076 4.320 -0.005 0.000 0.218 65 A C 2.256 179.832 177.584 -0.013 0.000 1.175 65 A CA 1.462 53.498 52.037 -0.002 0.000 0.628 65 A CB -0.550 18.444 19.000 -0.010 0.000 0.814 65 A HN 0.475 nan 8.150 nan 0.000 0.444 66 Q N -1.198 118.584 119.800 -0.031 0.000 2.124 66 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 66 Q C 2.073 178.054 176.000 -0.031 0.000 0.977 66 Q CA 1.408 57.188 55.803 -0.037 0.000 0.850 66 Q CB -0.287 28.417 28.738 -0.058 0.000 0.901 66 Q HN 0.594 nan 8.270 nan 0.000 0.429 67 L N 0.807 122.014 121.223 -0.026 0.000 2.056 67 L HA -0.131 4.205 4.340 -0.005 0.000 0.207 67 L C 2.304 179.158 176.870 -0.027 0.000 1.078 67 L CA 1.701 56.517 54.840 -0.041 0.000 0.749 67 L CB -0.396 41.617 42.059 -0.076 0.000 0.901 67 L HN 0.018 nan 8.230 nan 0.000 0.433 68 R N -0.984 119.511 120.500 -0.009 0.000 2.105 68 R HA -0.242 4.095 4.340 -0.005 0.000 0.239 68 R C 2.339 178.662 176.300 0.038 0.000 1.135 68 R CA 1.798 57.916 56.100 0.030 0.000 0.967 68 R CB -0.159 30.163 30.300 0.037 0.000 0.861 68 R HN 0.500 nan 8.270 nan 0.000 0.442 69 Q N 0.033 119.839 119.800 0.011 0.000 2.083 69 Q HA -0.010 4.327 4.340 -0.005 0.000 0.198 69 Q C 1.780 177.768 176.000 -0.019 0.000 0.969 69 Q CA 1.958 57.763 55.803 0.003 0.000 0.838 69 Q CB -0.213 28.520 28.738 -0.009 0.000 0.900 69 Q HN 0.386 nan 8.270 nan 0.000 0.436 70 A N 0.200 122.995 122.820 -0.041 0.000 1.933 70 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 70 A C 2.096 179.609 177.584 -0.120 0.000 1.175 70 A CA 1.332 53.320 52.037 -0.081 0.000 0.628 70 A CB -0.710 18.238 19.000 -0.086 0.000 0.814 70 A HN 0.451 nan 8.150 nan 0.000 0.444 71 L N -0.904 120.280 121.223 -0.064 0.000 2.056 71 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 71 L C 3.130 180.024 176.870 0.040 0.000 1.078 71 L CA 0.982 55.803 54.840 -0.033 0.000 0.749 71 L CB -0.562 41.602 42.059 0.175 0.000 0.901 71 L HN 0.431 nan 8.230 nan 0.000 0.433 72 A N 0.169 123.043 122.820 0.090 0.000 1.883 72 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 72 A C 2.143 179.732 177.584 0.009 0.000 1.186 72 A CA 1.935 54.041 52.037 0.115 0.000 0.624 72 A CB -0.533 18.522 19.000 0.093 0.000 0.822 72 A HN 0.477 nan 8.150 nan 0.000 0.444 73 E N -0.927 119.238 120.200 -0.058 0.000 2.153 73 E HA -0.123 4.224 4.350 -0.005 0.000 0.194 73 E C 2.033 178.511 176.600 -0.204 0.000 0.988 73 E CA 1.421 57.759 56.400 -0.104 0.000 0.811 73 E CB -0.371 29.273 29.700 -0.093 0.000 0.746 73 E HN 0.607 nan 8.360 nan 0.000 0.466 74 T N 0.626 114.982 114.554 -0.330 0.000 2.720 74 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 74 T C 1.148 175.400 174.700 -0.748 0.000 1.037 74 T CA 1.253 62.997 62.100 -0.592 0.000 1.144 74 T CB -0.226 68.087 68.868 -0.926 0.000 0.864 74 T HN 0.162 nan 8.240 nan 0.000 0.444 75 F N 0.674 120.394 119.950 -0.382 0.000 2.664 75 F HA 0.381 4.905 4.527 -0.006 0.000 0.303 75 F C 1.006 176.523 175.800 -0.471 0.000 1.092 75 F CA -0.622 56.981 58.000 -0.661 0.000 1.305 75 F CB -0.289 38.100 39.000 -1.019 0.000 1.054 75 F HN -0.004 nan 8.300 nan 0.000 0.565 76 N N 1.350 119.962 118.700 -0.147 0.000 2.738 76 N HA -0.176 4.561 4.740 -0.005 0.000 0.249 76 N C -0.829 174.673 175.510 -0.013 0.000 1.047 76 N CA 0.833 53.833 53.050 -0.083 0.000 0.707 76 N CB -1.123 37.304 38.487 -0.100 0.000 0.937 76 N HN 0.257 nan 8.380 nan 0.000 0.545 77 V N -3.580 116.360 119.914 0.044 0.000 3.156 77 V HA 0.652 4.769 4.120 -0.005 0.000 0.311 77 V C 0.300 176.460 176.094 0.110 0.000 1.208 77 V CA -1.130 61.240 62.300 0.117 0.000 1.063 77 V CB 1.811 33.788 31.823 0.258 0.000 1.098 77 V HN 0.161 nan 8.190 nan 0.000 0.452 78 D N 0.649 121.119 120.400 0.116 0.000 2.302 78 D HA 0.351 4.988 4.640 -0.005 0.000 0.248 78 D C -1.862 174.499 176.300 0.102 0.000 1.094 78 D CA -1.539 52.509 54.000 0.080 0.000 0.897 78 D CB 2.269 43.098 40.800 0.048 0.000 1.200 78 D HN 0.349 nan 8.370 nan 0.000 0.429 79 P HA -0.113 nan 4.420 nan 0.000 0.218 79 P C 0.578 177.927 177.300 0.081 0.000 1.146 79 P CA 1.121 64.269 63.100 0.081 0.000 0.813 79 P CB 0.243 31.974 31.700 0.051 0.000 0.778 80 N N -1.652 117.084 118.700 0.060 0.000 2.381 80 N HA -0.102 4.634 4.740 -0.005 0.000 0.182 80 N C 1.384 176.920 175.510 0.043 0.000 1.025 80 N CA 1.572 54.648 53.050 0.042 0.000 0.888 80 N CB -0.643 37.856 38.487 0.020 0.000 0.965 80 N HN 0.269 nan 8.380 nan 0.000 0.438 81 T N -2.207 112.385 114.554 0.062 0.000 3.129 81 T HA 0.170 4.517 4.350 -0.005 0.000 0.251 81 T C 0.461 175.220 174.700 0.098 0.000 1.117 81 T CA 0.041 62.148 62.100 0.011 0.000 1.034 81 T CB 0.023 68.879 68.868 -0.019 0.000 0.968 81 T HN -0.105 nan 8.240 nan 0.000 0.526 82 I N 2.566 123.240 120.570 0.173 0.000 2.336 82 I HA 0.379 4.546 4.170 -0.005 0.000 0.292 82 I C -0.032 176.184 176.117 0.164 0.000 0.991 82 I CA -0.391 61.047 61.300 0.231 0.000 1.227 82 I CB 1.090 39.250 38.000 0.268 0.000 1.366 82 I HN 0.088 nan 8.210 nan 0.000 0.466 83 T N 7.072 121.720 114.554 0.157 0.000 2.855 83 T HA 0.620 4.967 4.350 -0.005 0.000 0.281 83 T C 0.139 174.872 174.700 0.054 0.000 1.007 83 T CA -0.388 61.781 62.100 0.115 0.000 1.009 83 T CB 1.797 70.746 68.868 0.136 0.000 0.983 83 T HN 0.255 nan 8.240 nan 0.000 0.455 84 I N 3.384 123.968 120.570 0.024 0.000 2.336 84 I HA 0.420 4.586 4.170 -0.005 0.000 0.292 84 I C 0.911 177.012 176.117 -0.026 0.000 0.991 84 I CA -0.359 60.914 61.300 -0.046 0.000 1.227 84 I CB 1.468 39.393 38.000 -0.126 0.000 1.366 84 I HN 0.763 nan 8.210 nan 0.000 0.466 85 T N 0.113 114.631 114.554 -0.059 0.000 2.676 85 T HA 0.368 4.714 4.350 -0.005 0.000 0.269 85 T C 0.153 174.859 174.700 0.012 0.000 0.952 85 T CA -0.646 61.441 62.100 -0.021 0.000 1.040 85 T CB 1.770 70.595 68.868 -0.071 0.000 1.352 85 T HN 0.391 nan 8.240 nan 0.000 0.554 86 D N 0.540 120.954 120.400 0.024 0.000 2.389 86 D HA 0.225 4.861 4.640 -0.005 0.000 0.206 86 D C 0.071 176.392 176.300 0.035 0.000 1.055 86 D CA 0.399 54.428 54.000 0.048 0.000 0.856 86 D CB 0.092 40.919 40.800 0.044 0.000 0.957 86 D HN 0.707 nan 8.370 nan 0.000 0.509 87 N N -2.561 116.148 118.700 0.017 0.000 3.356 87 N HA 0.008 4.745 4.740 -0.005 0.000 0.246 87 N C 0.289 175.801 175.510 0.002 0.000 1.480 87 N CA -0.650 52.432 53.050 0.053 0.000 0.877 87 N CB 0.883 39.390 38.487 0.034 0.000 1.431 87 N HN -0.312 nan 8.380 nan 0.000 0.500 88 V N -0.068 119.865 119.914 0.032 0.000 2.295 88 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 88 V C 1.994 178.047 176.094 -0.069 0.000 1.049 88 V CA 2.585 64.870 62.300 -0.025 0.000 1.024 88 V CB -1.199 30.614 31.823 -0.018 0.000 0.648 88 V HN 0.865 nan 8.190 nan 0.000 0.447 89 T N -0.317 114.198 114.554 -0.064 0.000 2.720 89 T HA -0.227 4.120 4.350 -0.005 0.000 0.268 89 T C 1.961 176.619 174.700 -0.070 0.000 1.037 89 T CA 2.160 64.219 62.100 -0.068 0.000 1.144 89 T CB -0.485 68.356 68.868 -0.045 0.000 0.864 89 T HN 0.558 nan 8.240 nan 0.000 0.444 90 T N 1.205 115.718 114.554 -0.068 0.000 2.720 90 T HA -0.090 4.257 4.350 -0.005 0.000 0.268 90 T C 2.251 176.884 174.700 -0.113 0.000 1.037 90 T CA 1.376 63.424 62.100 -0.086 0.000 1.144 90 T CB -0.931 67.897 68.868 -0.067 0.000 0.864 90 T HN 0.546 nan 8.240 nan 0.000 0.444 91 G N 0.336 109.061 108.800 -0.124 0.000 2.440 91 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 91 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 91 G C 1.895 176.700 174.900 -0.159 0.000 1.154 91 G CA 1.147 46.155 45.100 -0.153 0.000 0.767 91 G HN 0.559 nan 8.290 nan 0.000 0.552 92 C N 0.388 119.610 119.300 -0.130 0.000 2.446 92 C HA -0.002 4.454 4.460 -0.005 0.000 0.277 92 C C 2.526 177.443 174.990 -0.121 0.000 1.275 92 C CA 0.646 59.583 59.018 -0.134 0.000 1.727 92 C CB -0.603 27.070 27.740 -0.111 0.000 2.010 92 C HN 0.463 nan 8.230 nan 0.000 0.486 93 D N 0.775 121.133 120.400 -0.069 0.000 2.144 93 D HA -0.089 4.547 4.640 -0.005 0.000 0.199 93 D C 1.953 178.269 176.300 0.026 0.000 0.984 93 D CA 1.209 55.239 54.000 0.050 0.000 0.834 93 D CB -0.227 40.573 40.800 -0.001 0.000 0.955 93 D HN 0.492 nan 8.370 nan 0.000 0.465 94 I N 0.662 121.151 120.570 -0.135 0.000 2.163 94 I HA -0.253 3.913 4.170 -0.005 0.000 0.243 94 I C 2.523 178.439 176.117 -0.335 0.000 1.085 94 I CA 0.742 61.893 61.300 -0.249 0.000 1.347 94 I CB -0.170 37.598 38.000 -0.386 0.000 1.044 94 I HN -0.114 nan 8.210 nan 0.000 0.408 95 V N 0.934 120.619 119.914 -0.383 0.000 2.270 95 V HA -0.265 3.851 4.120 -0.005 0.000 0.245 95 V C 2.363 178.226 176.094 -0.386 0.000 1.043 95 V CA 1.698 63.684 62.300 -0.522 0.000 1.014 95 V CB -0.549 30.881 31.823 -0.654 0.000 0.645 95 V HN 0.340 nan 8.190 nan 0.000 0.447 96 L N -1.720 119.358 121.223 -0.241 0.000 2.017 96 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 96 L C 2.383 179.201 176.870 -0.086 0.000 1.073 96 L CA 2.044 56.799 54.840 -0.141 0.000 0.745 96 L CB -0.525 41.393 42.059 -0.235 0.000 0.894 96 L HN 0.385 nan 8.230 nan 0.000 0.432 97 W N -0.480 120.800 121.300 -0.033 0.000 2.678 97 W HA 0.023 4.679 4.660 -0.006 0.000 0.256 97 W C 2.314 178.794 176.519 -0.064 0.000 1.280 97 W CA 0.643 58.008 57.345 0.033 0.000 1.345 97 W CB -0.343 29.122 29.460 0.008 0.000 1.118 97 W HN 0.086 nan 8.180 nan 0.000 0.629 98 G N 0.132 108.925 108.800 -0.013 0.000 2.494 98 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.216 98 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.216 98 G C 0.583 175.308 174.900 -0.290 0.000 1.140 98 G CA -0.156 44.867 45.100 -0.129 0.000 0.801 98 G HN -0.036 nan 8.290 nan 0.000 0.536 99 L N 1.138 122.049 121.223 -0.521 0.000 2.456 99 L HA 0.132 4.468 4.340 -0.005 0.000 0.272 99 L C 0.098 176.377 176.870 -0.985 0.000 1.189 99 L CA -0.481 53.832 54.840 -0.878 0.000 0.846 99 L CB 0.890 42.089 42.059 -1.435 0.000 1.111 99 L HN -0.020 nan 8.230 nan 0.000 0.475 100 D N 3.069 122.995 120.400 -0.790 0.000 2.608 100 D HA 0.076 4.712 4.640 -0.005 0.000 0.224 100 D C -0.579 175.189 176.300 -0.888 0.000 1.123 100 D CA -0.238 53.371 54.000 -0.651 0.000 1.030 100 D CB -0.103 40.457 40.800 -0.399 0.000 1.093 100 D HN 0.138 nan 8.370 nan 0.000 0.497 101 W N 1.365 122.189 121.300 -0.794 0.000 2.210 101 W HA 0.210 4.867 4.660 -0.005 0.000 0.330 101 W C 0.773 176.988 176.519 -0.507 0.000 1.334 101 W CA -0.223 56.694 57.345 -0.713 0.000 1.227 101 W CB 0.432 29.376 29.460 -0.861 0.000 1.178 101 W HN 0.292 nan 8.180 nan 0.000 0.560 102 H N 0.915 120.116 119.070 0.217 0.000 2.538 102 H HA 0.132 4.684 4.556 -0.005 0.000 0.353 102 H C -0.378 175.078 175.328 0.214 0.000 1.109 102 H CA -1.225 54.950 56.048 0.211 0.000 1.192 102 H CB 1.490 31.377 29.762 0.209 0.000 1.555 102 H HN 0.358 nan 8.280 nan 0.000 0.518 103 Q N 1.597 121.590 119.800 0.323 0.000 2.320 103 Q HA 0.025 4.362 4.340 -0.005 0.000 0.311 103 Q C 0.728 176.835 176.000 0.178 0.000 1.083 103 Q CA 1.357 57.285 55.803 0.209 0.000 1.001 103 Q CB -0.048 28.789 28.738 0.165 0.000 1.074 103 Q HN 1.080 nan 8.270 nan 0.000 0.379 104 G N 3.412 112.292 108.800 0.132 0.000 2.195 104 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.224 104 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.224 104 G C -0.340 174.642 174.900 0.137 0.000 0.990 104 G CA -0.058 45.109 45.100 0.112 0.000 0.639 104 G HN 0.674 nan 8.290 nan 0.000 0.514 105 D N 0.907 121.417 120.400 0.182 0.000 2.368 105 D HA 0.469 5.106 4.640 -0.005 0.000 0.240 105 D C 0.499 176.841 176.300 0.070 0.000 1.169 105 D CA 0.484 54.606 54.000 0.204 0.000 0.906 105 D CB 1.139 42.103 40.800 0.273 0.000 1.187 105 D HN 0.597 nan 8.370 nan 0.000 0.435 106 E N 0.789 121.034 120.200 0.075 0.000 2.238 106 E HA 0.514 4.861 4.350 -0.005 0.000 0.267 106 E C -1.113 175.472 176.600 -0.025 0.000 0.887 106 E CA -0.653 55.745 56.400 -0.005 0.000 0.769 106 E CB 1.250 30.961 29.700 0.017 0.000 1.187 106 E HN 0.316 nan 8.360 nan 0.000 0.416 107 I N 4.348 124.866 120.570 -0.087 0.000 2.474 107 I HA 0.321 4.488 4.170 -0.005 0.000 0.294 107 I C -0.629 175.464 176.117 -0.039 0.000 1.005 107 I CA -0.927 60.325 61.300 -0.079 0.000 1.113 107 I CB 1.530 39.409 38.000 -0.202 0.000 1.289 107 I HN 0.432 nan 8.210 nan 0.000 0.436 108 L N 6.854 128.074 121.223 -0.004 0.000 2.313 108 L HA 0.570 4.907 4.340 -0.005 0.000 0.283 108 L C -1.081 175.908 176.870 0.197 0.000 1.013 108 L CA -0.743 54.137 54.840 0.067 0.000 0.816 108 L CB 1.606 43.656 42.059 -0.014 0.000 1.236 108 L HN 0.357 nan 8.230 nan 0.000 0.419 109 L N 1.732 123.070 121.223 0.191 0.000 2.341 109 L HA 0.583 4.920 4.340 -0.005 0.000 0.267 109 L C 0.636 177.488 176.870 -0.030 0.000 1.009 109 L CA -0.434 54.492 54.840 0.142 0.000 0.819 109 L CB 1.981 44.044 42.059 0.008 0.000 1.323 109 L HN 0.607 nan 8.230 nan 0.000 0.425 110 T N -3.095 111.231 114.554 -0.380 0.000 2.788 110 T HA 0.171 4.518 4.350 -0.005 0.000 0.287 110 T C 0.536 175.117 174.700 -0.199 0.000 1.007 110 T CA -0.248 61.332 62.100 -0.867 0.000 1.005 110 T CB 0.555 69.045 68.868 -0.630 0.000 1.012 110 T HN 0.735 nan 8.240 nan 0.000 0.530 111 D N -1.008 119.254 120.400 -0.231 0.000 2.352 111 D HA 0.093 4.730 4.640 -0.005 0.000 0.236 111 D C 0.487 176.722 176.300 -0.109 0.000 1.148 111 D CA -0.444 53.460 54.000 -0.161 0.000 0.844 111 D CB -1.078 39.613 40.800 -0.181 0.000 0.933 111 D HN 0.454 nan 8.370 nan 0.000 0.507 112 C N 0.835 120.110 119.300 -0.040 0.000 2.969 112 C HA 0.256 4.713 4.460 -0.005 0.000 0.260 112 C C 0.174 175.269 174.990 0.174 0.000 1.618 112 C CA -0.659 58.411 59.018 0.088 0.000 1.774 112 C CB -0.579 27.206 27.740 0.075 0.000 3.063 112 C HN 0.139 nan 8.230 nan 0.000 0.506 113 E N 0.553 120.807 120.200 0.090 0.000 2.318 113 E HA 0.204 4.551 4.350 -0.005 0.000 0.265 113 E C -0.326 176.254 176.600 -0.033 0.000 1.069 113 E CA -0.204 56.213 56.400 0.029 0.000 0.893 113 E CB 0.494 30.212 29.700 0.030 0.000 1.076 113 E HN 0.446 nan 8.360 nan 0.000 0.414 114 H N 3.141 121.994 119.070 -0.362 0.000 2.928 114 H HA 0.000 4.553 4.556 -0.005 0.000 0.338 114 H C -1.296 173.884 175.328 -0.246 0.000 1.047 114 H CA -0.894 54.814 56.048 -0.566 0.000 1.435 114 H CB 0.845 30.213 29.762 -0.657 0.000 1.428 114 H HN 0.216 nan 8.280 nan 0.000 0.590 115 P HA -0.152 nan 4.420 nan 0.000 0.219 115 P C 1.280 178.497 177.300 -0.139 0.000 1.146 115 P CA 1.709 64.668 63.100 -0.234 0.000 0.808 115 P CB 0.014 31.580 31.700 -0.223 0.000 0.779 116 G N 0.156 108.901 108.800 -0.093 0.000 2.402 116 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.216 116 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.216 116 G C 1.486 176.388 174.900 0.003 0.000 1.162 116 G CA 0.425 45.550 45.100 0.042 0.000 0.777 116 G HN 0.156 nan 8.290 nan 0.000 0.539 117 I N 1.127 121.694 120.570 -0.005 0.000 2.252 117 I HA -0.050 4.117 4.170 -0.005 0.000 0.245 117 I C 2.669 178.726 176.117 -0.100 0.000 1.102 117 I CA 0.504 61.769 61.300 -0.058 0.000 1.385 117 I CB -0.360 37.602 38.000 -0.063 0.000 1.064 117 I HN 0.147 nan 8.210 nan 0.000 0.414 118 I N 0.190 120.709 120.570 -0.084 0.000 2.286 118 I HA -0.313 3.854 4.170 -0.005 0.000 0.248 118 I C 2.548 178.560 176.117 -0.175 0.000 1.115 118 I CA 1.301 62.528 61.300 -0.122 0.000 1.392 118 I CB -0.555 37.447 38.000 0.003 0.000 1.065 118 I HN 0.176 nan 8.210 nan 0.000 0.418 119 A N 0.960 123.720 122.820 -0.100 0.000 1.972 119 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 119 A C 2.280 179.813 177.584 -0.085 0.000 1.169 119 A CA 1.385 53.377 52.037 -0.074 0.000 0.635 119 A CB -0.681 18.303 19.000 -0.026 0.000 0.810 119 A HN 0.398 nan 8.150 nan 0.000 0.446 120 I N -0.630 119.882 120.570 -0.097 0.000 2.202 120 I HA -0.184 3.983 4.170 -0.005 0.000 0.242 120 I C 2.300 178.264 176.117 -0.256 0.000 1.091 120 I CA 1.029 62.271 61.300 -0.097 0.000 1.368 120 I CB -0.438 37.505 38.000 -0.094 0.000 1.058 120 I HN 0.130 nan 8.210 nan 0.000 0.410 121 V N 0.765 120.477 119.914 -0.337 0.000 2.380 121 V HA -0.320 3.797 4.120 -0.005 0.000 0.251 121 V C 2.438 178.235 176.094 -0.495 0.000 1.063 121 V CA 1.873 63.880 62.300 -0.488 0.000 1.055 121 V CB -0.832 30.633 31.823 -0.597 0.000 0.657 121 V HN 0.503 nan 8.190 nan 0.000 0.455 122 Q N -0.283 119.270 119.800 -0.411 0.000 2.079 122 Q HA -0.127 4.210 4.340 -0.005 0.000 0.200 122 Q C 2.469 178.387 176.000 -0.135 0.000 0.974 122 Q CA 1.634 57.289 55.803 -0.246 0.000 0.840 122 Q CB -0.399 28.256 28.738 -0.139 0.000 0.898 122 Q HN 0.676 nan 8.270 nan 0.000 0.430 123 A N 1.148 123.900 122.820 -0.112 0.000 1.902 123 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 123 A C 2.022 179.524 177.584 -0.137 0.000 1.181 123 A CA 1.096 53.124 52.037 -0.014 0.000 0.623 123 A CB -0.446 18.653 19.000 0.164 0.000 0.818 123 A HN 0.229 nan 8.150 nan 0.000 0.443 124 I N 0.015 120.358 120.570 -0.379 0.000 2.179 124 I HA -0.230 3.936 4.170 -0.005 0.000 0.242 124 I C 2.981 178.944 176.117 -0.257 0.000 1.088 124 I CA 1.432 62.440 61.300 -0.488 0.000 1.357 124 I CB -1.678 35.878 38.000 -0.740 0.000 1.051 124 I HN 0.364 nan 8.210 nan 0.000 0.409 125 A N 1.011 123.678 122.820 -0.254 0.000 1.908 125 A HA -0.176 4.140 4.320 -0.005 0.000 0.218 125 A C 2.512 180.058 177.584 -0.063 0.000 1.181 125 A CA 2.260 54.217 52.037 -0.133 0.000 0.627 125 A CB -0.829 18.164 19.000 -0.011 0.000 0.818 125 A HN 0.436 nan 8.150 nan 0.000 0.445 126 A N -1.339 121.448 122.820 -0.054 0.000 2.066 126 A HA -0.017 4.300 4.320 -0.005 0.000 0.218 126 A C 2.165 179.709 177.584 -0.067 0.000 1.157 126 A CA 1.790 53.807 52.037 -0.033 0.000 0.670 126 A CB -0.302 18.693 19.000 -0.009 0.000 0.804 126 A HN 0.432 nan 8.150 nan 0.000 0.453 127 R N -1.695 118.726 120.500 -0.132 0.000 2.112 127 R HA 0.198 4.535 4.340 -0.005 0.000 0.216 127 R C 0.632 176.649 176.300 -0.473 0.000 1.080 127 R CA 1.234 57.146 56.100 -0.314 0.000 0.996 127 R CB -0.235 29.806 30.300 -0.432 0.000 0.902 127 R HN 0.497 nan 8.270 nan 0.000 0.449 128 F N -1.230 118.702 119.950 -0.030 0.000 2.682 128 F HA 0.365 4.889 4.527 -0.005 0.000 0.308 128 F C 1.186 176.986 175.800 0.000 0.000 1.093 128 F CA 0.179 58.186 58.000 0.012 0.000 1.244 128 F CB 0.994 40.013 39.000 0.032 0.000 1.052 128 F HN 0.163 nan 8.300 nan 0.000 0.573 129 G N 2.163 111.012 108.800 0.082 0.000 2.221 129 G HA2 -0.328 3.628 3.960 -0.005 0.000 0.265 129 G HA3 -0.328 3.628 3.960 -0.005 0.000 0.265 129 G C 0.209 175.133 174.900 0.040 0.000 1.041 129 G CA 0.488 45.620 45.100 0.054 0.000 0.807 129 G HN 0.460 nan 8.290 nan 0.000 0.502 130 I N -1.607 118.952 120.570 -0.018 0.000 3.110 130 I HA 0.925 5.092 4.170 -0.005 0.000 0.314 130 I C 0.583 176.646 176.117 -0.090 0.000 1.020 130 I CA -0.262 60.983 61.300 -0.091 0.000 1.169 130 I CB 1.384 39.180 38.000 -0.341 0.000 1.437 130 I HN 0.379 nan 8.210 nan 0.000 0.595 131 T N 0.617 115.115 114.554 -0.092 0.000 2.916 131 T HA 0.759 5.106 4.350 -0.005 0.000 0.292 131 T C -0.908 173.749 174.700 -0.071 0.000 1.055 131 T CA -0.593 61.456 62.100 -0.086 0.000 1.009 131 T CB 1.469 70.278 68.868 -0.098 0.000 1.118 131 T HN 0.944 nan 8.240 nan 0.000 0.497 132 Y N -0.467 119.712 120.300 -0.202 0.000 2.562 132 Y HA 0.867 5.414 4.550 -0.005 0.000 0.345 132 Y C -0.758 174.978 175.900 -0.272 0.000 1.045 132 Y CA -1.397 56.545 58.100 -0.263 0.000 1.028 132 Y CB 1.696 39.948 38.460 -0.346 0.000 1.297 132 Y HN 1.114 nan 8.280 nan 0.000 0.463 133 R N 1.358 121.711 120.500 -0.246 0.000 2.710 133 R HA 0.620 4.957 4.340 -0.005 0.000 0.270 133 R C -2.200 173.961 176.300 -0.232 0.000 1.021 133 R CA -0.788 55.149 56.100 -0.270 0.000 0.889 133 R CB 1.607 31.859 30.300 -0.080 0.000 1.243 133 R HN 0.592 nan 8.270 nan 0.000 0.464 134 F N 1.237 121.272 119.950 0.142 0.000 2.403 134 F HA 0.591 5.115 4.527 -0.005 0.000 0.326 134 F C -0.025 175.848 175.800 0.120 0.000 1.081 134 F CA -0.826 57.242 58.000 0.113 0.000 1.041 134 F CB 1.133 40.145 39.000 0.021 0.000 1.234 134 F HN 0.465 nan 8.300 nan 0.000 0.503 135 F N 0.373 120.326 119.950 0.005 0.000 2.529 135 F HA 0.641 5.165 4.527 -0.005 0.000 0.320 135 F C -3.106 172.615 175.800 -0.131 0.000 1.118 135 F CA -3.836 53.947 58.000 -0.361 0.000 0.915 135 F CB 0.907 39.465 39.000 -0.737 0.000 1.161 135 F HN 0.095 nan 8.300 nan 0.000 0.445 136 P HA 0.079 nan 4.420 nan 0.000 0.269 136 P C 0.326 177.593 177.300 -0.055 0.000 1.252 136 P CA -0.004 63.061 63.100 -0.058 0.000 0.780 136 P CB 1.635 33.351 31.700 0.028 0.000 0.829 137 V N 1.239 121.078 119.914 -0.126 0.000 3.484 137 V HA 0.188 4.305 4.120 -0.005 0.000 0.252 137 V C 2.220 178.293 176.094 -0.034 0.000 1.282 137 V CA 1.054 63.314 62.300 -0.065 0.000 1.104 137 V CB -0.940 30.814 31.823 -0.115 0.000 0.868 137 V HN 0.324 nan 8.190 nan 0.000 0.457 138 A N 1.698 124.488 122.820 -0.050 0.000 1.903 138 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 138 A C 2.330 179.906 177.584 -0.013 0.000 1.191 138 A CA 2.930 54.948 52.037 -0.031 0.000 0.638 138 A CB -1.123 17.851 19.000 -0.044 0.000 0.823 138 A HN 1.246 nan 8.150 nan 0.000 0.451 139 A N -0.681 122.135 122.820 -0.006 0.000 2.239 139 A HA 0.114 4.431 4.320 -0.005 0.000 0.209 139 A C 1.872 179.467 177.584 0.018 0.000 1.171 139 A CA 1.779 53.821 52.037 0.008 0.000 0.768 139 A CB -1.002 18.007 19.000 0.014 0.000 0.790 139 A HN 0.859 nan 8.150 nan 0.000 0.478 140 T N -3.052 111.514 114.554 0.020 0.000 3.206 140 T HA 0.211 4.558 4.350 -0.005 0.000 0.253 140 T C 1.288 176.003 174.700 0.023 0.000 1.042 140 T CA 0.359 62.476 62.100 0.029 0.000 0.931 140 T CB -0.227 68.666 68.868 0.042 0.000 1.029 140 T HN 0.141 nan 8.240 nan 0.000 0.564 141 L N 1.800 123.033 121.223 0.017 0.000 2.017 141 L HA 0.118 4.455 4.340 -0.005 0.000 0.208 141 L C 1.567 178.446 176.870 0.015 0.000 1.073 141 L CA 1.804 56.653 54.840 0.014 0.000 0.745 141 L CB -0.585 41.483 42.059 0.014 0.000 0.894 141 L HN 0.249 nan 8.230 nan 0.000 0.432 142 N N -1.104 117.609 118.700 0.023 0.000 2.220 142 N HA 0.092 4.829 4.740 -0.005 0.000 0.195 142 N C -0.229 175.296 175.510 0.026 0.000 1.123 142 N CA 0.328 53.394 53.050 0.027 0.000 0.874 142 N CB 0.605 39.117 38.487 0.041 0.000 0.995 142 N HN 0.606 nan 8.380 nan 0.000 0.498 143 Q N -1.597 118.219 119.800 0.026 0.000 2.685 143 Q HA 0.608 4.945 4.340 -0.005 0.000 0.301 143 Q C 0.126 176.145 176.000 0.031 0.000 0.924 143 Q CA -0.444 55.375 55.803 0.027 0.000 0.755 143 Q CB 0.881 29.636 28.738 0.028 0.000 1.470 143 Q HN 0.001 nan 8.270 nan 0.000 0.434 144 G N 0.246 109.065 108.800 0.033 0.000 2.645 144 G HA2 0.036 3.993 3.960 -0.005 0.000 0.239 144 G HA3 0.036 3.993 3.960 -0.005 0.000 0.239 144 G C -1.285 173.641 174.900 0.043 0.000 1.331 144 G CA -0.006 45.118 45.100 0.040 0.000 0.890 144 G HN 1.073 nan 8.290 nan 0.000 0.572 145 D N -0.604 119.828 120.400 0.053 0.000 2.616 145 D HA 0.595 5.232 4.640 -0.005 0.000 0.238 145 D C 1.008 177.355 176.300 0.078 0.000 1.354 145 D CA 0.556 54.591 54.000 0.057 0.000 0.970 145 D CB 1.185 42.014 40.800 0.048 0.000 1.369 145 D HN 0.968 nan 8.370 nan 0.000 0.585 146 A N 3.379 126.252 122.820 0.089 0.000 1.933 146 A HA -0.010 4.307 4.320 -0.005 0.000 0.218 146 A C 2.096 179.764 177.584 0.140 0.000 1.175 146 A CA 2.040 54.159 52.037 0.136 0.000 0.628 146 A CB -0.402 18.680 19.000 0.137 0.000 0.814 146 A HN 0.638 nan 8.150 nan 0.000 0.444 147 A N -0.008 122.865 122.820 0.088 0.000 1.883 147 A HA 0.079 4.396 4.320 -0.005 0.000 0.217 147 A C 2.530 180.136 177.584 0.036 0.000 1.186 147 A CA 2.365 54.431 52.037 0.049 0.000 0.624 147 A CB -1.102 17.918 19.000 0.033 0.000 0.822 147 A HN 1.115 nan 8.150 nan 0.000 0.444 148 A N -0.678 122.174 122.820 0.052 0.000 1.902 148 A HA 0.001 4.318 4.320 -0.005 0.000 0.217 148 A C 2.236 179.869 177.584 0.081 0.000 1.181 148 A CA 1.785 53.854 52.037 0.054 0.000 0.623 148 A CB -0.990 18.042 19.000 0.054 0.000 0.818 148 A HN 0.421 nan 8.150 nan 0.000 0.443 149 V N -0.219 119.766 119.914 0.119 0.000 2.287 149 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 149 V C 2.506 178.707 176.094 0.178 0.000 1.053 149 V CA 2.076 64.493 62.300 0.195 0.000 1.027 149 V CB -0.840 31.116 31.823 0.222 0.000 0.646 149 V HN 0.605 nan 8.190 nan 0.000 0.447 150 L N 0.883 122.091 121.223 -0.024 0.000 2.017 150 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 150 L C 2.501 179.290 176.870 -0.135 0.000 1.073 150 L CA 2.396 57.027 54.840 -0.348 0.000 0.745 150 L CB -1.055 40.738 42.059 -0.444 0.000 0.894 150 L HN 0.226 nan 8.230 nan 0.000 0.432 151 A N -0.591 122.200 122.820 -0.049 0.000 1.917 151 A HA -0.343 3.973 4.320 -0.005 0.000 0.219 151 A C 2.264 179.855 177.584 0.012 0.000 1.182 151 A CA 2.217 54.245 52.037 -0.015 0.000 0.633 151 A CB -1.216 17.792 19.000 0.012 0.000 0.819 151 A HN 0.725 nan 8.150 nan 0.000 0.448 152 N N -2.066 116.666 118.700 0.054 0.000 2.609 152 N HA -0.136 4.601 4.740 -0.005 0.000 0.190 152 N C 0.942 176.374 175.510 -0.130 0.000 1.157 152 N CA 0.677 53.726 53.050 -0.001 0.000 0.918 152 N CB -0.001 38.497 38.487 0.019 0.000 0.978 152 N HN 0.697 nan 8.380 nan 0.000 0.448 153 H N -1.032 117.988 119.070 -0.083 0.000 2.855 153 H HA 0.238 4.791 4.556 -0.005 0.000 0.259 153 H C -0.344 174.908 175.328 -0.127 0.000 0.972 153 H CA -0.426 55.567 56.048 -0.093 0.000 1.213 153 H CB 0.344 30.032 29.762 -0.124 0.000 1.451 153 H HN 0.033 nan 8.280 nan 0.000 0.484 154 L N 1.353 122.530 121.223 -0.077 0.000 2.525 154 L HA 0.261 4.598 4.340 -0.005 0.000 0.278 154 L C 1.148 177.988 176.870 -0.051 0.000 1.218 154 L CA 0.792 55.516 54.840 -0.194 0.000 0.878 154 L CB 0.150 41.979 42.059 -0.384 0.000 1.127 154 L HN 0.369 nan 8.230 nan 0.000 0.492 155 G N 3.397 112.181 108.800 -0.027 0.000 3.015 155 G HA2 0.567 4.524 3.960 -0.005 0.000 0.281 155 G HA3 0.567 4.524 3.960 -0.005 0.000 0.281 155 G C -2.338 172.681 174.900 0.198 0.000 1.386 155 G CA -0.594 44.565 45.100 0.098 0.000 0.959 155 G HN 0.435 nan 8.290 nan 0.000 0.522 156 P HA 0.002 nan 4.420 nan 0.000 0.216 156 P C 1.266 178.658 177.300 0.152 0.000 1.153 156 P CA 1.306 64.482 63.100 0.126 0.000 0.848 156 P CB 0.246 31.981 31.700 0.057 0.000 0.787 157 K N -1.321 119.168 120.400 0.150 0.000 2.417 157 K HA 0.145 4.461 4.320 -0.005 0.000 0.196 157 K C 0.084 176.833 176.600 0.250 0.000 1.023 157 K CA 0.248 56.670 56.287 0.226 0.000 1.122 157 K CB -0.333 32.273 32.500 0.176 0.000 0.850 157 K HN 0.093 nan 8.250 nan 0.000 0.521 158 T N 1.947 116.602 114.554 0.169 0.000 2.784 158 T HA 0.068 4.415 4.350 -0.005 0.000 0.291 158 T C 0.993 175.775 174.700 0.136 0.000 0.942 158 T CA 0.248 62.400 62.100 0.087 0.000 1.161 158 T CB 1.195 70.031 68.868 -0.054 0.000 0.885 158 T HN 0.266 nan 8.240 nan 0.000 0.534 159 R N 2.303 122.858 120.500 0.092 0.000 2.191 159 R HA 0.405 4.742 4.340 -0.005 0.000 0.196 159 R C -0.010 176.296 176.300 0.009 0.000 0.991 159 R CA 0.050 56.145 56.100 -0.008 0.000 1.075 159 R CB 0.313 30.485 30.300 -0.213 0.000 1.040 159 R HN 0.475 nan 8.270 nan 0.000 0.526 160 L N 0.427 121.699 121.223 0.082 0.000 2.409 160 L HA 0.531 4.868 4.340 -0.005 0.000 0.262 160 L C -1.663 175.231 176.870 0.040 0.000 0.992 160 L CA -0.859 54.027 54.840 0.078 0.000 0.817 160 L CB 2.541 44.710 42.059 0.183 0.000 1.350 160 L HN -0.253 nan 8.230 nan 0.000 0.411 161 V N 4.854 124.786 119.914 0.029 0.000 2.604 161 V HA 0.551 4.668 4.120 -0.005 0.000 0.305 161 V C -0.410 175.720 176.094 0.060 0.000 1.043 161 V CA -0.428 61.893 62.300 0.034 0.000 0.888 161 V CB 1.867 33.683 31.823 -0.012 0.000 0.995 161 V HN 0.574 nan 8.190 nan 0.000 0.429 162 I N 6.379 127.000 120.570 0.085 0.000 2.389 162 I HA 0.638 4.804 4.170 -0.005 0.000 0.288 162 I C -0.954 175.204 176.117 0.067 0.000 0.999 162 I CA -0.622 60.703 61.300 0.041 0.000 1.129 162 I CB 1.624 39.616 38.000 -0.013 0.000 1.288 162 I HN 0.520 nan 8.210 nan 0.000 0.444 163 L N 2.813 124.053 121.223 0.028 0.000 2.465 163 L HA 0.661 4.998 4.340 -0.005 0.000 0.257 163 L C -0.678 176.182 176.870 -0.017 0.000 0.988 163 L CA -0.536 54.320 54.840 0.026 0.000 0.827 163 L CB 1.935 44.048 42.059 0.090 0.000 1.397 163 L HN 0.251 nan 8.230 nan 0.000 0.410 164 S N -0.539 115.165 115.700 0.006 0.000 2.475 164 S HA 0.294 4.761 4.470 -0.005 0.000 0.281 164 S C 0.703 175.357 174.600 0.091 0.000 1.198 164 S CA -0.195 58.017 58.200 0.019 0.000 1.063 164 S CB 0.442 63.670 63.200 0.046 0.000 0.972 164 S HN 0.915 nan 8.310 nan 0.000 0.486 165 H N 1.942 120.989 119.070 -0.040 0.000 2.387 165 H HA 0.044 4.596 4.556 -0.005 0.000 0.299 165 H C 0.258 175.603 175.328 0.027 0.000 1.090 165 H CA 0.850 56.907 56.048 0.016 0.000 1.332 165 H CB 0.158 29.967 29.762 0.079 0.000 1.386 165 H HN 0.316 nan 8.280 nan 0.000 0.516 166 L N 1.866 123.144 121.223 0.091 0.000 2.372 166 L HA 0.285 4.622 4.340 -0.005 0.000 0.274 166 L C -1.350 175.577 176.870 0.095 0.000 0.988 166 L CA -0.529 54.320 54.840 0.016 0.000 0.833 166 L CB 1.420 43.420 42.059 -0.098 0.000 1.236 166 L HN 0.050 nan 8.230 nan 0.000 0.410 167 L N 5.519 126.809 121.223 0.111 0.000 2.410 167 L HA 0.061 4.398 4.340 -0.005 0.000 0.273 167 L C 1.012 178.035 176.870 0.255 0.000 1.144 167 L CA -0.246 54.706 54.840 0.188 0.000 0.863 167 L CB 0.462 42.597 42.059 0.125 0.000 1.140 167 L HN 0.883 nan 8.230 nan 0.000 0.463 168 W N 4.446 125.776 121.300 0.051 0.000 2.465 168 W HA -0.136 4.522 4.660 -0.004 0.000 0.268 168 W C 1.287 177.839 176.519 0.055 0.000 1.242 168 W CA 1.163 58.554 57.345 0.077 0.000 1.248 168 W CB -1.029 28.497 29.460 0.110 0.000 1.118 168 W HN 0.833 nan 8.180 nan 0.000 0.587 169 N N 0.628 119.097 118.700 -0.385 0.000 2.368 169 N HA -0.085 4.652 4.740 -0.005 0.000 0.178 169 N C 1.623 176.991 175.510 -0.236 0.000 1.021 169 N CA 1.626 54.344 53.050 -0.554 0.000 0.875 169 N CB -0.804 37.312 38.487 -0.619 0.000 1.020 169 N HN 0.035 nan 8.380 nan 0.000 0.433 170 T N -4.787 109.707 114.554 -0.101 0.000 3.014 170 T HA 0.409 4.756 4.350 -0.005 0.000 0.250 170 T C 1.537 176.229 174.700 -0.013 0.000 1.060 170 T CA 0.425 62.492 62.100 -0.054 0.000 1.040 170 T CB 0.452 69.302 68.868 -0.030 0.000 0.971 170 T HN 0.426 nan 8.240 nan 0.000 0.497 171 G N 1.221 110.027 108.800 0.010 0.000 2.157 171 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.248 171 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.248 171 G C -0.140 174.762 174.900 0.003 0.000 0.979 171 G CA 0.189 45.301 45.100 0.020 0.000 0.650 171 G HN 0.885 nan 8.290 nan 0.000 0.529 172 Q N 0.342 120.149 119.800 0.011 0.000 2.314 172 Q HA 0.501 4.838 4.340 -0.005 0.000 0.258 172 Q C -0.106 175.905 176.000 0.018 0.000 0.954 172 Q CA -0.397 55.412 55.803 0.009 0.000 0.890 172 Q CB 1.094 29.842 28.738 0.017 0.000 1.210 172 Q HN 0.229 nan 8.270 nan 0.000 0.410 173 V N 6.439 126.359 119.914 0.011 0.000 2.334 173 V HA 0.200 4.317 4.120 -0.005 0.000 0.267 173 V C 0.271 176.415 176.094 0.084 0.000 1.040 173 V CA -0.413 61.900 62.300 0.022 0.000 0.866 173 V CB 0.550 32.360 31.823 -0.023 0.000 1.019 173 V HN 0.761 nan 8.190 nan 0.000 0.468 174 L N 7.532 128.839 121.223 0.141 0.000 2.461 174 L HA 0.250 4.587 4.340 -0.005 0.000 0.272 174 L C -1.536 175.418 176.870 0.140 0.000 1.197 174 L CA -1.285 53.633 54.840 0.130 0.000 0.836 174 L CB 0.580 42.713 42.059 0.125 0.000 1.105 174 L HN 0.439 nan 8.230 nan 0.000 0.477 175 P HA 0.005 nan 4.420 nan 0.000 0.244 175 P C 0.570 177.889 177.300 0.031 0.000 1.769 175 P CA -0.258 62.880 63.100 0.063 0.000 1.102 175 P CB 0.735 32.464 31.700 0.049 0.000 1.937 176 L N 3.718 124.938 121.223 -0.005 0.000 2.042 176 L HA -0.163 4.174 4.340 -0.005 0.000 0.210 176 L C 2.402 179.235 176.870 -0.062 0.000 1.076 176 L CA 2.244 57.025 54.840 -0.097 0.000 0.749 176 L CB -1.281 40.578 42.059 -0.334 0.000 0.893 176 L HN 0.257 nan 8.230 nan 0.000 0.432 177 A N -0.670 122.129 122.820 -0.035 0.000 1.865 177 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 177 A C 2.117 179.691 177.584 -0.017 0.000 1.191 177 A CA 1.920 53.942 52.037 -0.025 0.000 0.623 177 A CB -0.719 18.277 19.000 -0.008 0.000 0.826 177 A HN 0.523 nan 8.150 nan 0.000 0.444 178 E N -0.025 120.173 120.200 -0.004 0.000 2.077 178 E HA -0.122 4.224 4.350 -0.005 0.000 0.193 178 E C 1.771 178.368 176.600 -0.005 0.000 0.989 178 E CA 1.222 57.623 56.400 0.001 0.000 0.800 178 E CB -0.374 29.333 29.700 0.013 0.000 0.746 178 E HN 0.703 nan 8.360 nan 0.000 0.452 179 I N 0.046 120.613 120.570 -0.005 0.000 2.394 179 I HA -0.243 3.924 4.170 -0.005 0.000 0.251 179 I C 1.981 178.079 176.117 -0.031 0.000 1.136 179 I CA 0.663 61.956 61.300 -0.012 0.000 1.425 179 I CB -0.146 37.859 38.000 0.007 0.000 1.079 179 I HN 0.178 nan 8.210 nan 0.000 0.425 180 M N 0.255 119.832 119.600 -0.038 0.000 2.099 180 M HA -0.144 4.333 4.480 -0.005 0.000 0.262 180 M C 2.646 178.922 176.300 -0.039 0.000 1.067 180 M CA 1.941 57.211 55.300 -0.050 0.000 1.124 180 M CB -1.346 31.216 32.600 -0.062 0.000 1.353 180 M HN 0.287 nan 8.290 nan 0.000 0.410 181 A N 0.008 122.811 122.820 -0.028 0.000 1.877 181 A HA -0.106 4.211 4.320 -0.005 0.000 0.216 181 A C 2.437 180.016 177.584 -0.009 0.000 1.186 181 A CA 1.955 53.981 52.037 -0.018 0.000 0.620 181 A CB -1.106 17.887 19.000 -0.011 0.000 0.822 181 A HN 0.282 nan 8.150 nan 0.000 0.443 182 V N -0.697 119.211 119.914 -0.010 0.000 2.282 182 V HA -0.381 3.736 4.120 -0.005 0.000 0.249 182 V C 2.696 178.791 176.094 0.002 0.000 1.057 182 V CA 2.259 64.557 62.300 -0.004 0.000 1.032 182 V CB -1.171 30.640 31.823 -0.020 0.000 0.645 182 V HN 0.724 nan 8.190 nan 0.000 0.447 183 C N -0.487 118.797 119.300 -0.026 0.000 2.429 183 C HA -0.107 4.350 4.460 -0.005 0.000 0.277 183 C C 2.911 177.913 174.990 0.020 0.000 1.262 183 C CA 0.619 59.619 59.018 -0.030 0.000 1.733 183 C CB -1.211 26.496 27.740 -0.056 0.000 2.010 183 C HN 0.483 nan 8.230 nan 0.000 0.483 184 R N 1.219 121.721 120.500 0.003 0.000 2.073 184 R HA -0.104 4.233 4.340 -0.005 0.000 0.234 184 R C 2.276 178.593 176.300 0.027 0.000 1.134 184 R CA 1.501 57.604 56.100 0.005 0.000 0.952 184 R CB -0.767 29.521 30.300 -0.020 0.000 0.850 184 R HN 0.709 nan 8.270 nan 0.000 0.433 185 R N 0.552 121.070 120.500 0.031 0.000 2.235 185 R HA -0.007 4.330 4.340 -0.005 0.000 0.213 185 R C 1.071 177.398 176.300 0.045 0.000 1.059 185 R CA 0.391 56.507 56.100 0.026 0.000 0.997 185 R CB -0.543 29.767 30.300 0.015 0.000 0.884 185 R HN 0.218 nan 8.270 nan 0.000 0.462 186 H N 1.949 121.008 119.070 -0.019 0.000 2.871 186 H HA 0.031 4.584 4.556 -0.005 0.000 0.355 186 H C -0.910 174.412 175.328 -0.010 0.000 1.092 186 H CA 0.727 56.766 56.048 -0.015 0.000 1.420 186 H CB 0.751 30.504 29.762 -0.016 0.000 1.400 186 H HN 0.324 nan 8.280 nan 0.000 0.604 187 Q N 3.535 122.953 119.800 -0.637 0.000 2.347 187 Q HA 0.439 4.776 4.340 -0.005 0.000 0.265 187 Q C -0.428 175.289 176.000 -0.472 0.000 1.024 187 Q CA -0.708 54.865 55.803 -0.384 0.000 0.731 187 Q CB 2.140 30.745 28.738 -0.222 0.000 1.245 187 Q HN 0.856 nan 8.270 nan 0.000 0.472 188 G N 1.004 109.687 108.800 -0.194 0.000 3.058 188 G HA2 0.158 4.115 3.960 -0.005 0.000 0.282 188 G HA3 0.158 4.115 3.960 -0.005 0.000 0.282 188 G C 0.081 174.960 174.900 -0.035 0.000 1.248 188 G CA -0.531 44.542 45.100 -0.044 0.000 0.822 188 G HN 0.432 nan 8.290 nan 0.000 0.579 189 N N -0.732 117.932 118.700 -0.059 0.000 2.550 189 N HA 0.092 4.828 4.740 -0.005 0.000 0.186 189 N C -0.747 174.491 175.510 -0.453 0.000 1.110 189 N CA 0.780 53.661 53.050 -0.281 0.000 0.912 189 N CB -0.033 38.215 38.487 -0.400 0.000 0.968 189 N HN 0.435 nan 8.380 nan 0.000 0.448 190 Y N -0.877 119.460 120.300 0.061 0.000 2.544 190 Y HA 0.377 4.924 4.550 -0.005 0.000 0.342 190 Y C -2.426 173.507 175.900 0.055 0.000 1.062 190 Y CA -2.247 55.882 58.100 0.048 0.000 1.023 190 Y CB 1.892 40.381 38.460 0.049 0.000 1.308 190 Y HN -0.217 nan 8.280 nan 0.000 0.457 191 P HA 0.160 nan 4.420 nan 0.000 0.282 191 P C -0.892 176.469 177.300 0.102 0.000 1.274 191 P CA -0.243 62.926 63.100 0.115 0.000 0.770 191 P CB 0.694 32.430 31.700 0.061 0.000 0.867 192 V N 5.805 125.774 119.914 0.092 0.000 2.479 192 V HA 0.100 4.216 4.120 -0.005 0.000 0.281 192 V C 0.989 177.081 176.094 -0.004 0.000 1.031 192 V CA 0.139 62.459 62.300 0.034 0.000 1.038 192 V CB -0.336 31.475 31.823 -0.019 0.000 0.981 192 V HN 0.454 nan 8.190 nan 0.000 0.478 193 R N 3.452 123.952 120.500 0.000 0.000 2.668 193 R HA 0.700 5.037 4.340 -0.005 0.000 0.279 193 R C -1.137 175.186 176.300 0.040 0.000 0.976 193 R CA -0.703 55.400 56.100 0.006 0.000 0.978 193 R CB 2.201 32.548 30.300 0.078 0.000 1.133 193 R HN 0.463 nan 8.270 nan 0.000 0.484 194 V N 3.762 123.692 119.914 0.025 0.000 2.407 194 V HA 0.235 4.352 4.120 -0.005 0.000 0.291 194 V C -0.532 175.635 176.094 0.123 0.000 1.018 194 V CA -0.935 61.393 62.300 0.045 0.000 0.842 194 V CB 1.634 33.447 31.823 -0.016 0.000 0.996 194 V HN 0.483 nan 8.190 nan 0.000 0.426 195 L N 7.494 128.796 121.223 0.131 0.000 2.260 195 L HA 0.615 4.951 4.340 -0.005 0.000 0.289 195 L C -0.326 176.529 176.870 -0.025 0.000 1.057 195 L CA 0.343 55.248 54.840 0.108 0.000 0.811 195 L CB 1.332 43.386 42.059 -0.008 0.000 1.184 195 L HN 0.429 nan 8.230 nan 0.000 0.429 196 V N 4.546 124.394 119.914 -0.111 0.000 2.427 196 V HA 0.313 4.430 4.120 -0.005 0.000 0.286 196 V C -0.253 175.616 176.094 -0.375 0.000 1.034 196 V CA -0.674 61.449 62.300 -0.295 0.000 0.893 196 V CB 1.382 32.874 31.823 -0.552 0.000 0.982 196 V HN 0.751 nan 8.190 nan 0.000 0.452 197 D N 3.967 124.213 120.400 -0.256 0.000 2.347 197 D HA 0.298 4.935 4.640 -0.005 0.000 0.235 197 D C 0.739 176.925 176.300 -0.189 0.000 1.149 197 D CA -0.208 53.679 54.000 -0.188 0.000 0.850 197 D CB 1.626 42.353 40.800 -0.122 0.000 1.061 197 D HN 0.673 nan 8.370 nan 0.000 0.487 198 G N 2.718 111.422 108.800 -0.160 0.000 3.702 198 G HA2 0.336 4.293 3.960 -0.005 0.000 0.288 198 G HA3 0.336 4.293 3.960 -0.005 0.000 0.288 198 G C 1.165 176.186 174.900 0.203 0.000 1.193 198 G CA 0.258 45.394 45.100 0.059 0.000 0.952 198 G HN 0.552 nan 8.290 nan 0.000 0.544 199 A N 0.311 123.200 122.820 0.116 0.000 1.940 199 A HA -0.112 4.205 4.320 -0.005 0.000 0.219 199 A C 2.326 180.042 177.584 0.220 0.000 1.176 199 A CA 1.431 53.552 52.037 0.140 0.000 0.631 199 A CB -0.001 19.013 19.000 0.024 0.000 0.814 199 A HN 0.373 nan 8.150 nan 0.000 0.446 200 Q N -0.635 119.271 119.800 0.177 0.000 2.349 200 Q HA -0.007 4.330 4.340 -0.005 0.000 0.209 200 Q C 2.418 178.310 176.000 -0.181 0.000 0.920 200 Q CA 1.380 57.278 55.803 0.159 0.000 0.901 200 Q CB -0.458 28.380 28.738 0.166 0.000 1.021 200 Q HN 0.799 nan 8.270 nan 0.000 0.519 201 S N 1.227 116.878 115.700 -0.083 0.000 2.368 201 S HA 0.087 4.554 4.470 -0.005 0.000 0.224 201 S C 1.255 175.759 174.600 -0.161 0.000 1.029 201 S CA 0.462 58.555 58.200 -0.179 0.000 0.988 201 S CB -0.425 62.733 63.200 -0.070 0.000 0.838 201 S HN 0.289 nan 8.310 nan 0.000 0.462 202 A N 1.198 124.048 122.820 0.049 0.000 2.524 202 A HA 0.518 4.834 4.320 -0.005 0.000 0.250 202 A C 1.486 178.693 177.584 -0.628 0.000 1.078 202 A CA 0.200 52.219 52.037 -0.031 0.000 0.761 202 A CB -1.064 18.158 19.000 0.369 0.000 1.012 202 A HN 1.640 nan 8.150 nan 0.000 0.500 203 G N 1.222 109.450 108.800 -0.954 0.000 2.195 203 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.246 203 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.246 203 G C 1.046 175.684 174.900 -0.436 0.000 0.984 203 G CA 1.173 45.590 45.100 -1.139 0.000 0.633 203 G HN 2.096 nan 8.290 nan 0.000 0.525 204 S N -1.093 114.313 115.700 -0.489 0.000 2.931 204 S HA 0.527 4.994 4.470 -0.005 0.000 0.251 204 S C 0.856 175.275 174.600 -0.302 0.000 1.078 204 S CA 0.234 58.135 58.200 -0.499 0.000 0.835 204 S CB 0.265 62.731 63.200 -1.222 0.000 0.798 204 S HN 0.511 nan 8.310 nan 0.000 0.495 205 L N 3.821 124.815 121.223 -0.381 0.000 2.350 205 L HA 0.512 4.849 4.340 -0.005 0.000 0.275 205 L C -2.487 174.171 176.870 -0.354 0.000 1.099 205 L CA -2.322 52.250 54.840 -0.445 0.000 0.808 205 L CB 0.768 42.544 42.059 -0.471 0.000 1.149 205 L HN 0.174 nan 8.230 nan 0.000 0.442 206 P HA 0.243 nan 4.420 nan 0.000 0.282 206 P C -1.143 176.023 177.300 -0.224 0.000 1.274 206 P CA -0.047 62.892 63.100 -0.267 0.000 0.770 206 P CB 0.861 32.412 31.700 -0.249 0.000 0.867 207 L N 3.594 124.688 121.223 -0.214 0.000 2.349 207 L HA 0.457 4.794 4.340 -0.005 0.000 0.278 207 L C 0.066 176.724 176.870 -0.353 0.000 0.996 207 L CA -0.396 54.308 54.840 -0.226 0.000 0.825 207 L CB 2.156 44.083 42.059 -0.220 0.000 1.243 207 L HN 0.277 nan 8.230 nan 0.000 0.412 208 D N 3.064 123.311 120.400 -0.255 0.000 2.440 208 D HA 0.242 4.878 4.640 -0.005 0.000 0.252 208 D C 0.242 176.502 176.300 -0.067 0.000 1.180 208 D CA -0.369 53.497 54.000 -0.223 0.000 0.894 208 D CB 0.870 41.599 40.800 -0.117 0.000 1.111 208 D HN 0.353 nan 8.370 nan 0.000 0.544 209 F N 1.486 121.321 119.950 -0.191 0.000 2.816 209 F HA -0.047 4.477 4.527 -0.005 0.000 0.302 209 F C 2.221 177.948 175.800 -0.122 0.000 1.178 209 F CA -0.072 57.765 58.000 -0.272 0.000 1.421 209 F CB 0.340 38.946 39.000 -0.656 0.000 1.114 209 F HN 0.283 nan 8.300 nan 0.000 0.573 210 S N -0.468 115.280 115.700 0.080 0.000 2.511 210 S HA 0.124 4.591 4.470 -0.005 0.000 0.214 210 S C 1.530 176.162 174.600 0.054 0.000 0.997 210 S CA -0.390 57.854 58.200 0.073 0.000 0.908 210 S CB 0.167 63.390 63.200 0.038 0.000 0.803 210 S HN 0.262 nan 8.310 nan 0.000 0.504 211 R N 0.012 120.536 120.500 0.039 0.000 2.446 211 R HA 0.426 4.763 4.340 -0.005 0.000 0.254 211 R C -0.868 175.450 176.300 0.031 0.000 0.918 211 R CA -0.072 56.043 56.100 0.024 0.000 1.069 211 R CB 0.416 30.717 30.300 0.001 0.000 1.194 211 R HN 0.370 nan 8.270 nan 0.000 0.534 212 L N 1.625 122.882 121.223 0.057 0.000 2.372 212 L HA 0.336 4.673 4.340 -0.005 0.000 0.274 212 L C -0.661 176.226 176.870 0.027 0.000 0.988 212 L CA -0.484 54.384 54.840 0.048 0.000 0.833 212 L CB 1.825 43.939 42.059 0.091 0.000 1.236 212 L HN -0.070 nan 8.230 nan 0.000 0.410 213 E N 3.820 124.012 120.200 -0.014 0.000 2.299 213 E HA 0.429 4.776 4.350 -0.005 0.000 0.272 213 E C -1.141 175.397 176.600 -0.103 0.000 1.043 213 E CA -0.042 56.326 56.400 -0.053 0.000 0.895 213 E CB 1.281 30.935 29.700 -0.077 0.000 1.011 213 E HN 0.421 nan 8.360 nan 0.000 0.432 214 V N 3.762 123.605 119.914 -0.118 0.000 2.888 214 V HA 0.062 4.179 4.120 -0.005 0.000 0.309 214 V C -0.076 175.947 176.094 -0.118 0.000 1.114 214 V CA -0.699 61.507 62.300 -0.158 0.000 0.940 214 V CB 2.168 33.766 31.823 -0.374 0.000 1.021 214 V HN 0.677 nan 8.190 nan 0.000 0.426 215 D N 1.685 121.939 120.400 -0.245 0.000 2.320 215 D HA 0.112 4.749 4.640 -0.005 0.000 0.228 215 D C -0.436 175.461 176.300 -0.671 0.000 0.978 215 D CA 1.677 55.340 54.000 -0.561 0.000 0.905 215 D CB 0.329 40.651 40.800 -0.797 0.000 1.051 215 D HN 0.564 nan 8.370 nan 0.000 0.471 216 Y N -1.120 119.172 120.300 -0.012 0.000 2.421 216 Y HA 0.430 4.977 4.550 -0.005 0.000 0.339 216 Y C -1.164 174.771 175.900 0.059 0.000 0.996 216 Y CA -1.138 56.956 58.100 -0.010 0.000 1.046 216 Y CB 1.649 40.053 38.460 -0.095 0.000 1.226 216 Y HN -0.177 nan 8.280 nan 0.000 0.445 217 Y N 2.215 122.606 120.300 0.152 0.000 2.333 217 Y HA 0.738 5.285 4.550 -0.005 0.000 0.324 217 Y C -0.615 175.425 175.900 0.234 0.000 1.033 217 Y CA -0.905 57.246 58.100 0.086 0.000 1.224 217 Y CB 1.021 39.363 38.460 -0.197 0.000 1.120 217 Y HN 0.801 nan 8.280 nan 0.000 0.457 218 A N 5.937 128.846 122.820 0.148 0.000 2.306 218 A HA 0.785 5.102 4.320 -0.005 0.000 0.314 218 A C -1.233 176.517 177.584 0.276 0.000 1.164 218 A CA -0.208 51.898 52.037 0.116 0.000 0.822 218 A CB 0.120 19.094 19.000 -0.043 0.000 1.130 218 A HN 0.730 nan 8.150 nan 0.000 0.496 219 F N -0.647 119.419 119.950 0.193 0.000 2.745 219 F HA 0.862 5.386 4.527 -0.006 0.000 0.316 219 F C -0.446 175.513 175.800 0.265 0.000 1.155 219 F CA -0.662 57.500 58.000 0.270 0.000 0.937 219 F CB 1.278 40.551 39.000 0.454 0.000 1.361 219 F HN 0.562 nan 8.300 nan 0.000 0.472 220 T N -1.259 113.590 114.554 0.492 0.000 2.901 220 T HA 0.578 4.925 4.350 -0.005 0.000 0.293 220 T C 0.384 175.451 174.700 0.612 0.000 1.084 220 T CA -0.110 62.234 62.100 0.406 0.000 1.008 220 T CB 1.526 70.612 68.868 0.364 0.000 1.170 220 T HN 1.125 nan 8.240 nan 0.000 0.509 221 G N 0.524 109.641 108.800 0.528 0.000 2.986 221 G HA2 0.053 4.010 3.960 -0.005 0.000 0.213 221 G HA3 0.053 4.010 3.960 -0.005 0.000 0.213 221 G C 1.089 176.289 174.900 0.500 0.000 1.156 221 G CA 0.216 45.651 45.100 0.559 0.000 0.763 221 G HN 0.899 nan 8.290 nan 0.000 0.547 222 H N -0.472 118.784 119.070 0.310 0.000 2.539 222 H HA 0.508 5.061 4.556 -0.006 0.000 0.267 222 H C 1.319 176.778 175.328 0.218 0.000 0.982 222 H CA 0.560 56.754 56.048 0.243 0.000 1.146 222 H CB 0.027 29.893 29.762 0.174 0.000 1.382 222 H HN 0.237 nan 8.280 nan 0.000 0.577 223 A N 1.093 123.833 122.820 -0.132 0.000 3.669 223 A HA 0.171 4.488 4.320 -0.005 0.000 0.190 223 A C 1.558 179.120 177.584 -0.037 0.000 1.964 223 A CA -0.121 51.809 52.037 -0.179 0.000 1.580 223 A CB -1.101 17.785 19.000 -0.191 0.000 1.200 223 A HN 0.337 nan 8.150 nan 0.000 0.359 224 W N -0.570 120.738 121.300 0.013 0.000 2.364 224 W HA -0.090 4.567 4.660 -0.005 0.000 0.281 224 W C 1.780 178.341 176.519 0.070 0.000 1.219 224 W CA 0.798 58.109 57.345 -0.055 0.000 1.220 224 W CB -0.589 28.674 29.460 -0.328 0.000 1.127 224 W HN 0.452 nan 8.180 nan 0.000 0.556 225 F N 0.077 120.237 119.950 0.349 0.000 2.699 225 F HA 0.145 4.669 4.527 -0.005 0.000 0.298 225 F C 1.980 178.092 175.800 0.520 0.000 1.154 225 F CA 0.641 58.836 58.000 0.326 0.000 1.457 225 F CB -0.462 38.718 39.000 0.301 0.000 1.106 225 F HN -0.072 nan 8.300 nan 0.000 0.585 226 A N 0.698 123.864 122.820 0.577 0.000 2.832 226 A HA -0.163 4.154 4.320 -0.005 0.000 0.280 226 A C 1.000 178.828 177.584 0.407 0.000 1.464 226 A CA 0.459 52.798 52.037 0.503 0.000 0.804 226 A CB -2.162 17.228 19.000 0.650 0.000 1.020 226 A HN 0.506 nan 8.150 nan 0.000 0.563 227 G N -0.684 108.350 108.800 0.391 0.000 2.543 227 G HA2 0.634 4.591 3.960 -0.005 0.000 0.290 227 G HA3 0.634 4.591 3.960 -0.005 0.000 0.290 227 G C -1.940 173.119 174.900 0.266 0.000 1.310 227 G CA -0.757 44.520 45.100 0.294 0.000 1.025 227 G HN 0.444 nan 8.290 nan 0.000 0.502 228 P HA 0.349 nan 4.420 nan 0.000 0.276 228 P C -0.295 177.109 177.300 0.174 0.000 1.244 228 P CA -0.132 63.072 63.100 0.174 0.000 0.801 228 P CB 1.176 32.958 31.700 0.137 0.000 1.006 229 A N 1.103 123.984 122.820 0.101 0.000 2.520 229 A HA 0.444 4.761 4.320 -0.005 0.000 0.245 229 A C 1.341 178.906 177.584 -0.031 0.000 1.072 229 A CA 0.850 52.849 52.037 -0.062 0.000 0.761 229 A CB -1.422 17.520 19.000 -0.095 0.000 1.004 229 A HN 0.876 nan 8.150 nan 0.000 0.499 230 G N 0.593 109.349 108.800 -0.073 0.000 2.205 230 G HA2 0.010 3.967 3.960 -0.005 0.000 0.180 230 G HA3 0.010 3.967 3.960 -0.005 0.000 0.180 230 G C -0.139 174.819 174.900 0.096 0.000 1.004 230 G CA -0.005 45.103 45.100 0.013 0.000 0.670 230 G HN 1.594 nan 8.290 nan 0.000 0.496 231 V N 0.317 120.309 119.914 0.131 0.000 2.577 231 V HA 0.901 5.018 4.120 -0.005 0.000 0.303 231 V C 0.588 176.768 176.094 0.144 0.000 1.042 231 V CA 0.129 62.517 62.300 0.148 0.000 0.872 231 V CB 1.365 33.290 31.823 0.171 0.000 0.998 231 V HN 1.034 nan 8.190 nan 0.000 0.423 232 G N 2.009 110.846 108.800 0.062 0.000 2.975 232 G HA2 0.931 4.888 3.960 -0.005 0.000 0.291 232 G HA3 0.931 4.888 3.960 -0.005 0.000 0.291 232 G C -0.519 174.273 174.900 -0.179 0.000 1.334 232 G CA -0.257 44.850 45.100 0.013 0.000 0.843 232 G HN 1.189 nan 8.290 nan 0.000 0.548 233 G N -1.807 106.615 108.800 -0.630 0.000 2.608 233 G HA2 0.661 4.618 3.960 -0.005 0.000 0.291 233 G HA3 0.661 4.618 3.960 -0.005 0.000 0.291 233 G C -2.335 171.892 174.900 -1.121 0.000 1.425 233 G CA -0.428 44.207 45.100 -0.775 0.000 0.787 233 G HN 1.416 nan 8.290 nan 0.000 0.484 234 L N -0.161 120.836 121.223 -0.377 0.000 2.455 234 L HA 0.803 5.140 4.340 -0.005 0.000 0.264 234 L C -1.835 175.204 176.870 0.283 0.000 0.968 234 L CA -1.110 53.702 54.840 -0.048 0.000 0.827 234 L CB 2.022 44.026 42.059 -0.092 0.000 1.317 234 L HN 0.751 nan 8.230 nan 0.000 0.407 235 Y N 5.465 125.930 120.300 0.275 0.000 2.341 235 Y HA 0.816 5.362 4.550 -0.005 0.000 0.337 235 Y C -1.178 174.800 175.900 0.130 0.000 1.014 235 Y CA -0.810 57.417 58.100 0.213 0.000 1.111 235 Y CB 1.276 39.851 38.460 0.191 0.000 1.194 235 Y HN 0.556 nan 8.280 nan 0.000 0.462 236 I N 6.506 126.619 120.570 -0.763 0.000 2.478 236 I HA 0.171 4.337 4.170 -0.005 0.000 0.287 236 I C -0.764 174.839 176.117 -0.856 0.000 1.042 236 I CA -0.913 60.039 61.300 -0.579 0.000 1.067 236 I CB 1.473 39.387 38.000 -0.143 0.000 1.233 236 I HN 0.738 nan 8.210 nan 0.000 0.431 237 H N 4.203 122.796 119.070 -0.796 0.000 2.972 237 H HA 0.052 4.605 4.556 -0.005 0.000 0.343 237 H C 1.428 176.617 175.328 -0.232 0.000 1.054 237 H CA 1.273 57.082 56.048 -0.397 0.000 1.412 237 H CB 1.466 31.115 29.762 -0.188 0.000 1.385 237 H HN 0.767 nan 8.280 nan 0.000 0.600 238 G N 3.330 111.920 108.800 -0.351 0.000 2.475 238 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.220 238 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.220 238 G C 1.095 176.005 174.900 0.017 0.000 1.125 238 G CA 0.975 45.989 45.100 -0.143 0.000 0.755 238 G HN 0.735 nan 8.290 nan 0.000 0.565 239 D N -0.578 119.949 120.400 0.213 0.000 2.348 239 D HA -0.008 4.629 4.640 -0.005 0.000 0.216 239 D C 1.942 178.268 176.300 0.043 0.000 0.970 239 D CA 0.458 54.541 54.000 0.138 0.000 0.889 239 D CB 0.079 40.973 40.800 0.156 0.000 0.912 239 D HN 0.344 nan 8.370 nan 0.000 0.524 240 C N 0.053 119.361 119.300 0.013 0.000 2.912 240 C HA 0.168 4.625 4.460 -0.005 0.000 0.274 240 C C 2.382 177.403 174.990 0.051 0.000 1.248 240 C CA -0.614 58.392 59.018 -0.020 0.000 1.694 240 C CB -0.602 27.017 27.740 -0.200 0.000 2.024 240 C HN 0.249 nan 8.230 nan 0.000 0.605 241 L N 2.605 123.851 121.223 0.039 0.000 2.013 241 L HA -0.069 4.268 4.340 -0.005 0.000 0.212 241 L C 2.390 179.301 176.870 0.069 0.000 1.073 241 L CA 2.606 57.489 54.840 0.072 0.000 0.753 241 L CB -1.214 40.873 42.059 0.047 0.000 0.890 241 L HN 0.349 nan 8.230 nan 0.000 0.432 242 G N -1.325 107.497 108.800 0.038 0.000 2.450 242 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.220 242 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.220 242 G C 1.380 176.284 174.900 0.007 0.000 1.130 242 G CA 0.867 45.982 45.100 0.025 0.000 0.760 242 G HN 0.604 nan 8.290 nan 0.000 0.557 243 E N -0.419 119.778 120.200 -0.004 0.000 2.347 243 E HA 0.047 4.393 4.350 -0.005 0.000 0.196 243 E C 0.100 176.633 176.600 -0.111 0.000 1.008 243 E CA 0.016 56.380 56.400 -0.060 0.000 0.852 243 E CB 0.117 29.783 29.700 -0.057 0.000 0.783 243 E HN 0.434 nan 8.360 nan 0.000 0.505 244 I N 2.546 123.082 120.570 -0.056 0.000 2.306 244 I HA 0.081 4.248 4.170 -0.005 0.000 0.288 244 I C -0.264 175.864 176.117 0.018 0.000 1.036 244 I CA -0.502 60.737 61.300 -0.101 0.000 1.221 244 I CB 0.706 38.594 38.000 -0.187 0.000 1.385 244 I HN -0.100 nan 8.210 nan 0.000 0.472 245 N N 7.930 126.609 118.700 -0.034 0.000 2.497 245 N HA 0.252 4.989 4.740 -0.005 0.000 0.271 245 N C -2.403 173.132 175.510 0.041 0.000 1.142 245 N CA -1.264 51.779 53.050 -0.011 0.000 0.965 245 N CB 0.762 39.254 38.487 0.009 0.000 1.077 245 N HN 0.183 nan 8.380 nan 0.000 0.462 246 P HA 0.108 nan 4.420 nan 0.000 0.269 246 P C 0.199 177.518 177.300 0.032 0.000 1.209 246 P CA 0.149 63.190 63.100 -0.097 0.000 0.776 246 P CB 0.909 32.081 31.700 -0.880 0.000 0.876 247 T N 0.107 114.735 114.554 0.124 0.000 3.463 247 T HA 0.118 4.465 4.350 -0.005 0.000 0.203 247 T C 0.006 174.857 174.700 0.252 0.000 0.955 247 T CA -0.018 62.184 62.100 0.170 0.000 1.230 247 T CB -0.635 68.318 68.868 0.141 0.000 1.392 247 T HN 0.249 nan 8.240 nan 0.000 0.361 248 Y N 3.303 123.597 120.300 -0.010 0.000 2.537 248 Y HA 0.402 4.949 4.550 -0.005 0.000 0.339 248 Y C 0.293 176.204 175.900 0.019 0.000 1.066 248 Y CA -0.923 57.169 58.100 -0.014 0.000 1.357 248 Y CB 0.297 38.734 38.460 -0.038 0.000 1.175 248 Y HN 0.095 nan 8.280 nan 0.000 0.525 249 V N 1.057 121.060 119.914 0.148 0.000 3.141 249 V HA 1.075 5.192 4.120 -0.005 0.000 0.312 249 V C -0.186 175.955 176.094 0.078 0.000 1.157 249 V CA -0.452 61.922 62.300 0.124 0.000 1.041 249 V CB 1.684 33.641 31.823 0.223 0.000 1.071 249 V HN 0.763 nan 8.190 nan 0.000 0.441 250 G N -0.542 108.294 108.800 0.060 0.000 2.650 250 G HA2 0.321 4.278 3.960 -0.005 0.000 0.310 250 G HA3 0.321 4.278 3.960 -0.005 0.000 0.310 250 G C -0.217 174.726 174.900 0.071 0.000 1.270 250 G CA 0.025 45.150 45.100 0.041 0.000 0.810 250 G HN 1.281 nan 8.290 nan 0.000 0.493 251 W N 0.010 121.406 121.300 0.160 0.000 2.468 251 W HA 0.033 4.690 4.660 -0.005 0.000 0.262 251 W C 1.174 177.842 176.519 0.249 0.000 1.241 251 W CA 0.526 58.014 57.345 0.239 0.000 1.232 251 W CB -0.272 29.349 29.460 0.269 0.000 1.124 251 W HN 0.358 nan 8.180 nan 0.000 0.597 252 R N 0.694 120.968 120.500 -0.377 0.000 2.297 252 R HA 0.038 4.375 4.340 -0.005 0.000 0.197 252 R C 2.056 178.322 176.300 -0.057 0.000 0.943 252 R CA 0.861 56.791 56.100 -0.283 0.000 1.038 252 R CB 0.055 30.026 30.300 -0.548 0.000 0.957 252 R HN 0.029 nan 8.270 nan 0.000 0.484 253 S N 0.584 116.284 115.700 -0.001 0.000 2.501 253 S HA 0.095 4.562 4.470 -0.005 0.000 0.220 253 S C 0.922 175.626 174.600 0.173 0.000 0.997 253 S CA 0.144 58.388 58.200 0.073 0.000 0.919 253 S CB 0.101 63.395 63.200 0.157 0.000 0.778 253 S HN 0.266 nan 8.310 nan 0.000 0.523 254 I N 0.439 121.045 120.570 0.061 0.000 3.264 254 I HA 0.633 4.799 4.170 -0.005 0.000 0.309 254 I C -0.283 175.726 176.117 -0.180 0.000 1.099 254 I CA -0.814 60.435 61.300 -0.085 0.000 0.989 254 I CB 1.009 38.824 38.000 -0.308 0.000 1.250 254 I HN 0.012 nan 8.210 nan 0.000 0.478 255 T N -0.012 114.403 114.554 -0.232 0.000 2.952 255 T HA 0.688 5.034 4.350 -0.005 0.000 0.286 255 T C -0.919 173.582 174.700 -0.331 0.000 1.024 255 T CA -0.341 61.687 62.100 -0.120 0.000 1.029 255 T CB 1.375 70.227 68.868 -0.028 0.000 1.094 255 T HN 0.522 nan 8.240 nan 0.000 0.515 256 Y N -0.845 119.468 120.300 0.022 0.000 2.524 256 Y HA 0.680 5.227 4.550 -0.005 0.000 0.344 256 Y C 0.908 176.810 175.900 0.003 0.000 1.012 256 Y CA -0.822 57.286 58.100 0.015 0.000 1.068 256 Y CB 1.963 40.444 38.460 0.034 0.000 1.249 256 Y HN 1.108 nan 8.280 nan 0.000 0.468 257 G N -0.085 108.812 108.800 0.161 0.000 2.557 257 G HA2 0.463 4.420 3.960 -0.005 0.000 0.302 257 G HA3 0.463 4.420 3.960 -0.005 0.000 0.302 257 G C 0.694 175.644 174.900 0.082 0.000 1.311 257 G CA -0.345 44.805 45.100 0.085 0.000 1.030 257 G HN 0.829 nan 8.290 nan 0.000 0.509 258 A N -0.543 122.306 122.820 0.047 0.000 1.948 258 A HA -0.063 4.254 4.320 -0.005 0.000 0.220 258 A C 1.987 179.590 177.584 0.032 0.000 1.177 258 A CA 1.767 53.825 52.037 0.034 0.000 0.636 258 A CB -0.279 18.734 19.000 0.021 0.000 0.815 258 A HN 0.523 nan 8.150 nan 0.000 0.449 259 K N -1.728 118.694 120.400 0.037 0.000 2.410 259 K HA 0.294 4.611 4.320 -0.005 0.000 0.200 259 K C 0.841 177.471 176.600 0.049 0.000 1.023 259 K CA 0.416 56.722 56.287 0.032 0.000 1.149 259 K CB 0.094 32.608 32.500 0.024 0.000 0.859 259 K HN 0.658 nan 8.250 nan 0.000 0.514 260 G N 2.449 111.298 108.800 0.082 0.000 2.141 260 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.242 260 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.242 260 G C -0.134 174.914 174.900 0.246 0.000 0.982 260 G CA 0.308 45.489 45.100 0.135 0.000 0.662 260 G HN 0.419 nan 8.290 nan 0.000 0.527 261 E N 0.537 120.830 120.200 0.155 0.000 2.318 261 E HA 0.558 4.905 4.350 -0.005 0.000 0.265 261 E C -2.856 173.760 176.600 0.026 0.000 1.069 261 E CA -2.464 53.992 56.400 0.094 0.000 0.893 261 E CB 0.824 30.543 29.700 0.032 0.000 1.076 261 E HN 0.121 nan 8.360 nan 0.000 0.414 262 P HA 0.077 nan 4.420 nan 0.000 0.267 262 P C 0.143 177.317 177.300 -0.209 0.000 1.205 262 P CA 0.262 63.211 63.100 -0.251 0.000 0.765 262 P CB 0.581 32.133 31.700 -0.246 0.000 0.828 263 T N -0.231 114.182 114.554 -0.235 0.000 3.058 263 T HA 0.553 4.900 4.350 -0.005 0.000 0.278 263 T C 0.541 175.107 174.700 -0.223 0.000 0.974 263 T CA 0.099 62.093 62.100 -0.176 0.000 0.893 263 T CB -0.061 68.750 68.868 -0.094 0.000 1.138 263 T HN 0.565 nan 8.240 nan 0.000 0.529 264 G N -0.129 108.471 108.800 -0.332 0.000 2.324 264 G HA2 0.374 4.331 3.960 -0.005 0.000 0.293 264 G HA3 0.374 4.331 3.960 -0.005 0.000 0.293 264 G C -2.048 172.624 174.900 -0.381 0.000 1.297 264 G CA -1.303 43.565 45.100 -0.386 0.000 0.853 264 G HN 0.261 nan 8.290 nan 0.000 0.535 265 W N 0.901 122.143 121.300 -0.097 0.000 2.313 265 W HA 0.603 5.260 4.660 -0.005 0.000 0.328 265 W C 0.860 177.311 176.519 -0.114 0.000 1.197 265 W CA 0.034 57.303 57.345 -0.126 0.000 1.235 265 W CB 1.425 30.798 29.460 -0.145 0.000 1.158 265 W HN 0.791 nan 8.180 nan 0.000 0.578 266 A N 1.980 124.907 122.820 0.179 0.000 2.386 266 A HA 0.058 4.375 4.320 -0.005 0.000 0.246 266 A C 0.213 177.821 177.584 0.039 0.000 1.089 266 A CA -0.365 51.717 52.037 0.075 0.000 0.790 266 A CB 0.157 19.189 19.000 0.054 0.000 1.042 266 A HN 0.695 nan 8.150 nan 0.000 0.497 267 E N 0.412 120.630 120.200 0.029 0.000 2.413 267 E HA 0.345 4.692 4.350 -0.005 0.000 0.263 267 E C 1.250 177.842 176.600 -0.013 0.000 1.015 267 E CA 0.686 57.095 56.400 0.014 0.000 0.916 267 E CB 0.114 29.828 29.700 0.024 0.000 0.947 267 E HN 1.374 nan 8.360 nan 0.000 0.440 268 G N 3.593 112.382 108.800 -0.019 0.000 2.652 268 G HA2 -0.405 3.551 3.960 -0.005 0.000 0.318 268 G HA3 -0.405 3.551 3.960 -0.005 0.000 0.318 268 G C 0.884 175.752 174.900 -0.054 0.000 1.295 268 G CA 0.269 45.357 45.100 -0.020 0.000 0.999 268 G HN 0.886 nan 8.290 nan 0.000 0.548 269 G N -0.207 108.604 108.800 0.019 0.000 2.679 269 G HA2 0.099 4.056 3.960 -0.005 0.000 0.212 269 G HA3 0.099 4.056 3.960 -0.005 0.000 0.212 269 G C 1.541 176.445 174.900 0.007 0.000 1.137 269 G CA 1.439 46.593 45.100 0.090 0.000 0.787 269 G HN 0.744 nan 8.290 nan 0.000 0.534 270 K N 0.666 121.040 120.400 -0.043 0.000 2.209 270 K HA -0.120 4.197 4.320 -0.005 0.000 0.204 270 K C 2.540 179.059 176.600 -0.135 0.000 1.048 270 K CA 1.077 57.338 56.287 -0.044 0.000 0.940 270 K CB -0.121 32.373 32.500 -0.009 0.000 0.729 270 K HN 0.449 nan 8.250 nan 0.000 0.451 271 R N 0.296 120.598 120.500 -0.329 0.000 2.241 271 R HA -0.093 4.244 4.340 -0.005 0.000 0.224 271 R C 0.941 176.847 176.300 -0.657 0.000 1.101 271 R CA 1.224 57.017 56.100 -0.513 0.000 0.995 271 R CB -0.340 29.468 30.300 -0.820 0.000 0.870 271 R HN 0.158 nan 8.270 nan 0.000 0.463 272 F N 1.351 121.228 119.950 -0.120 0.000 2.641 272 F HA 0.313 4.837 4.527 -0.005 0.000 0.302 272 F C 0.077 175.840 175.800 -0.063 0.000 1.098 272 F CA -0.617 57.315 58.000 -0.113 0.000 1.318 272 F CB 0.421 39.351 39.000 -0.116 0.000 1.035 272 F HN -0.051 nan 8.300 nan 0.000 0.551 273 E N 0.290 120.510 120.200 0.034 0.000 2.216 273 E HA 0.285 4.632 4.350 -0.005 0.000 0.279 273 E C 0.329 176.899 176.600 -0.049 0.000 0.997 273 E CA -0.389 56.018 56.400 0.012 0.000 0.817 273 E CB 2.695 32.395 29.700 0.001 0.000 1.096 273 E HN -0.041 nan 8.360 nan 0.000 0.393 274 V N 1.440 121.321 119.914 -0.055 0.000 2.398 274 V HA 0.210 4.327 4.120 -0.005 0.000 0.236 274 V C 0.614 176.511 176.094 -0.328 0.000 1.054 274 V CA 1.576 63.814 62.300 -0.103 0.000 1.060 274 V CB -0.189 31.635 31.823 0.002 0.000 0.707 274 V HN 0.822 nan 8.190 nan 0.000 0.480 275 A N -1.234 121.396 122.820 -0.316 0.000 4.812 275 A HA 0.500 4.817 4.320 -0.005 0.000 0.246 275 A C -0.131 177.400 177.584 -0.089 0.000 0.986 275 A CA 0.104 51.833 52.037 -0.512 0.000 0.616 275 A CB -0.071 18.870 19.000 -0.098 0.000 1.826 275 A HN 0.139 nan 8.150 nan 0.000 0.887 276 T N 1.970 116.711 114.554 0.311 0.000 2.905 276 T HA 0.454 4.801 4.350 -0.005 0.000 0.299 276 T C 0.220 174.884 174.700 -0.061 0.000 1.024 276 T CA 0.969 63.237 62.100 0.280 0.000 1.151 276 T CB -0.067 68.981 68.868 0.299 0.000 0.987 276 T HN 0.629 nan 8.240 nan 0.000 0.535 277 S N 0.956 116.398 115.700 -0.431 0.000 2.709 277 S HA 0.669 5.136 4.470 -0.005 0.000 0.302 277 S C 0.080 174.133 174.600 -0.910 0.000 1.127 277 S CA -0.911 56.984 58.200 -0.507 0.000 0.905 277 S CB 1.619 64.647 63.200 -0.287 0.000 1.151 277 S HN 0.816 nan 8.310 nan 0.000 0.510 278 A N 1.075 123.572 122.820 -0.538 0.000 2.981 278 A HA 0.327 4.644 4.320 -0.005 0.000 0.280 278 A C 0.395 177.659 177.584 -0.534 0.000 1.743 278 A CA -0.111 51.671 52.037 -0.424 0.000 1.430 278 A CB -1.280 17.632 19.000 -0.146 0.000 1.085 278 A HN 0.844 nan 8.150 nan 0.000 0.597 279 Y N 1.306 121.347 120.300 -0.433 0.000 2.139 279 Y HA -0.226 4.321 4.550 -0.005 0.000 0.282 279 Y C -0.342 175.381 175.900 -0.296 0.000 1.179 279 Y CA 1.947 59.729 58.100 -0.530 0.000 1.161 279 Y CB -1.379 36.903 38.460 -0.296 0.000 0.970 279 Y HN 0.463 nan 8.280 nan 0.000 0.511 280 P HA -0.178 nan 4.420 nan 0.000 0.219 280 P C 1.104 178.373 177.300 -0.051 0.000 1.146 280 P CA 1.547 64.513 63.100 -0.222 0.000 0.808 280 P CB 0.002 31.266 31.700 -0.727 0.000 0.779 281 Q N -1.890 117.910 119.800 -0.000 0.000 2.167 281 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 281 Q C 1.991 178.147 176.000 0.260 0.000 0.970 281 Q CA 1.462 57.341 55.803 0.127 0.000 0.855 281 Q CB -1.026 27.798 28.738 0.143 0.000 0.911 281 Q HN 0.462 nan 8.270 nan 0.000 0.438 282 Y N -0.630 119.702 120.300 0.054 0.000 2.145 282 Y HA -0.255 4.292 4.550 -0.005 0.000 0.286 282 Y C 2.250 178.170 175.900 0.034 0.000 1.145 282 Y CA 0.271 58.409 58.100 0.063 0.000 1.148 282 Y CB -0.129 38.386 38.460 0.092 0.000 0.981 282 Y HN 0.204 nan 8.280 nan 0.000 0.507 283 A N 0.376 123.307 122.820 0.186 0.000 1.972 283 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 283 A C 2.418 180.044 177.584 0.070 0.000 1.169 283 A CA 1.671 53.758 52.037 0.083 0.000 0.635 283 A CB -1.378 17.646 19.000 0.041 0.000 0.810 283 A HN 0.504 nan 8.150 nan 0.000 0.446 284 G N -0.106 108.749 108.800 0.090 0.000 2.421 284 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.216 284 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.216 284 G C 1.473 176.426 174.900 0.088 0.000 1.171 284 G CA 1.157 46.306 45.100 0.083 0.000 0.775 284 G HN 0.519 nan 8.290 nan 0.000 0.543 285 L N 0.458 121.748 121.223 0.111 0.000 2.083 285 L HA 0.114 4.451 4.340 -0.005 0.000 0.209 285 L C 2.528 179.425 176.870 0.044 0.000 1.083 285 L CA 1.277 56.178 54.840 0.100 0.000 0.752 285 L CB -0.493 41.625 42.059 0.098 0.000 0.899 285 L HN 0.213 nan 8.230 nan 0.000 0.433 286 L N -0.711 120.528 121.223 0.027 0.000 2.012 286 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 286 L C 2.533 179.396 176.870 -0.011 0.000 1.073 286 L CA 1.738 56.574 54.840 -0.007 0.000 0.748 286 L CB -0.580 41.477 42.059 -0.003 0.000 0.891 286 L HN 0.441 nan 8.230 nan 0.000 0.431 287 A N -0.496 122.324 122.820 -0.001 0.000 1.933 287 A HA -0.183 4.133 4.320 -0.005 0.000 0.218 287 A C 2.399 179.960 177.584 -0.038 0.000 1.175 287 A CA 1.714 53.738 52.037 -0.021 0.000 0.628 287 A CB -0.710 18.279 19.000 -0.018 0.000 0.814 287 A HN 0.564 nan 8.150 nan 0.000 0.444 288 A N -0.313 122.505 122.820 -0.004 0.000 1.898 288 A HA 0.006 4.323 4.320 -0.005 0.000 0.216 288 A C 2.167 179.761 177.584 0.015 0.000 1.181 288 A CA 1.372 53.406 52.037 -0.005 0.000 0.620 288 A CB -0.568 18.520 19.000 0.146 0.000 0.819 288 A HN 0.464 nan 8.150 nan 0.000 0.442 289 L N -0.778 120.482 121.223 0.061 0.000 2.012 289 L HA -0.281 4.056 4.340 -0.005 0.000 0.210 289 L C 2.894 179.784 176.870 0.032 0.000 1.073 289 L CA 1.809 56.684 54.840 0.058 0.000 0.748 289 L CB -0.612 41.386 42.059 -0.102 0.000 0.891 289 L HN 0.499 nan 8.230 nan 0.000 0.431 290 Q N -0.592 119.196 119.800 -0.021 0.000 2.224 290 Q HA -0.213 4.124 4.340 -0.005 0.000 0.203 290 Q C 2.162 178.142 176.000 -0.033 0.000 0.970 290 Q CA 1.045 56.832 55.803 -0.028 0.000 0.865 290 Q CB -0.162 28.554 28.738 -0.037 0.000 0.922 290 Q HN 0.355 nan 8.270 nan 0.000 0.445 291 L N -0.325 120.848 121.223 -0.083 0.000 2.141 291 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 291 L C 1.637 178.467 176.870 -0.068 0.000 1.094 291 L CA 1.885 56.654 54.840 -0.119 0.000 0.763 291 L CB -0.227 41.696 42.059 -0.228 0.000 0.908 291 L HN 0.167 nan 8.230 nan 0.000 0.437 292 H N -1.391 117.764 119.070 0.141 0.000 2.462 292 H HA -0.036 4.517 4.556 -0.006 0.000 0.292 292 H C 2.031 177.377 175.328 0.031 0.000 1.049 292 H CA 1.307 57.446 56.048 0.151 0.000 1.334 292 H CB 0.181 30.083 29.762 0.235 0.000 1.404 292 H HN 0.476 nan 8.280 nan 0.000 0.544 293 Q N 0.319 120.181 119.800 0.103 0.000 2.230 293 Q HA -0.033 4.304 4.340 -0.005 0.000 0.202 293 Q C 1.794 177.795 176.000 0.002 0.000 0.963 293 Q CA 0.623 56.442 55.803 0.026 0.000 0.866 293 Q CB 0.166 28.902 28.738 -0.003 0.000 0.931 293 Q HN 0.504 nan 8.270 nan 0.000 0.452 294 R N 0.207 120.712 120.500 0.008 0.000 2.276 294 R HA -0.020 4.316 4.340 -0.005 0.000 0.203 294 R C 1.696 177.997 176.300 0.002 0.000 1.017 294 R CA 0.467 56.566 56.100 -0.002 0.000 1.010 294 R CB 0.256 30.553 30.300 -0.005 0.000 0.900 294 R HN 0.211 nan 8.270 nan 0.000 0.469 295 Q N -0.267 119.538 119.800 0.008 0.000 2.424 295 Q HA 0.169 4.506 4.340 -0.005 0.000 0.204 295 Q C 0.751 176.693 176.000 -0.097 0.000 0.933 295 Q CA 0.613 56.405 55.803 -0.018 0.000 0.929 295 Q CB 1.356 30.093 28.738 -0.001 0.000 1.037 295 Q HN 0.393 nan 8.270 nan 0.000 0.511 296 G N 0.253 109.000 108.800 -0.087 0.000 2.369 296 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.307 296 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.307 296 G C -0.503 174.342 174.900 -0.092 0.000 1.327 296 G CA -0.437 44.606 45.100 -0.095 0.000 0.963 296 G HN 0.076 nan 8.290 nan 0.000 0.590 297 T N -1.336 113.171 114.554 -0.079 0.000 2.766 297 T HA 0.595 4.942 4.350 -0.005 0.000 0.295 297 T C 1.933 176.583 174.700 -0.084 0.000 1.024 297 T CA 0.950 63.007 62.100 -0.072 0.000 1.018 297 T CB 1.344 70.176 68.868 -0.059 0.000 1.002 297 T HN 2.144 nan 8.240 nan 0.000 0.532 298 A N 0.414 123.185 122.820 -0.081 0.000 1.940 298 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 298 A C 2.376 179.930 177.584 -0.050 0.000 1.176 298 A CA 1.413 53.399 52.037 -0.084 0.000 0.631 298 A CB -0.940 17.991 19.000 -0.116 0.000 0.814 298 A HN 0.909 nan 8.150 nan 0.000 0.446 299 E N 0.179 120.355 120.200 -0.040 0.000 2.077 299 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 299 E C 1.965 178.589 176.600 0.040 0.000 0.989 299 E CA 1.488 57.897 56.400 0.016 0.000 0.800 299 E CB -0.257 29.440 29.700 -0.004 0.000 0.746 299 E HN 0.796 nan 8.360 nan 0.000 0.452 300 E N -0.038 120.150 120.200 -0.021 0.000 2.106 300 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 300 E C 2.287 178.846 176.600 -0.068 0.000 0.984 300 E CA 0.592 56.967 56.400 -0.043 0.000 0.806 300 E CB -0.107 29.554 29.700 -0.066 0.000 0.750 300 E HN 0.114 nan 8.360 nan 0.000 0.458 301 R N -0.017 120.418 120.500 -0.108 0.000 2.092 301 R HA -0.131 4.206 4.340 -0.005 0.000 0.231 301 R C 2.255 178.563 176.300 0.014 0.000 1.119 301 R CA 1.238 57.243 56.100 -0.158 0.000 0.970 301 R CB -0.292 29.836 30.300 -0.287 0.000 0.864 301 R HN 0.298 nan 8.270 nan 0.000 0.440 302 Y N 1.563 121.807 120.300 -0.093 0.000 2.163 302 Y HA -0.241 4.306 4.550 -0.005 0.000 0.288 302 Y C 2.316 178.179 175.900 -0.062 0.000 1.136 302 Y CA 1.306 59.350 58.100 -0.093 0.000 1.147 302 Y CB 0.151 38.540 38.460 -0.119 0.000 0.987 302 Y HN -0.021 nan 8.280 nan 0.000 0.509 303 Q N 0.459 120.144 119.800 -0.192 0.000 2.124 303 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 303 Q C 2.550 178.445 176.000 -0.175 0.000 0.977 303 Q CA 1.347 56.996 55.803 -0.257 0.000 0.850 303 Q CB -0.775 27.905 28.738 -0.097 0.000 0.901 303 Q HN 0.657 nan 8.270 nan 0.000 0.429 304 A N 1.000 123.770 122.820 -0.083 0.000 1.902 304 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 304 A C 2.193 179.776 177.584 -0.002 0.000 1.181 304 A CA 1.114 53.141 52.037 -0.017 0.000 0.623 304 A CB -0.682 18.342 19.000 0.040 0.000 0.818 304 A HN 0.303 nan 8.150 nan 0.000 0.443 305 I N -0.637 119.929 120.570 -0.007 0.000 2.179 305 I HA -0.336 3.831 4.170 -0.005 0.000 0.242 305 I C 2.455 178.521 176.117 -0.085 0.000 1.088 305 I CA 1.263 62.565 61.300 0.003 0.000 1.357 305 I CB -0.438 37.553 38.000 -0.015 0.000 1.051 305 I HN 0.379 nan 8.210 nan 0.000 0.409 306 C N 0.114 119.263 119.300 -0.252 0.000 2.422 306 C HA -0.151 4.305 4.460 -0.005 0.000 0.279 306 C C 2.797 177.728 174.990 -0.097 0.000 1.305 306 C CA 0.726 59.594 59.018 -0.249 0.000 1.757 306 C CB -1.068 26.398 27.740 -0.457 0.000 1.962 306 C HN 0.517 nan 8.230 nan 0.000 0.499 307 Q N 0.014 119.777 119.800 -0.061 0.000 2.119 307 Q HA -0.122 4.214 4.340 -0.005 0.000 0.201 307 Q C 2.425 178.483 176.000 0.098 0.000 0.972 307 Q CA 1.386 57.200 55.803 0.019 0.000 0.847 307 Q CB -0.047 28.693 28.738 0.004 0.000 0.903 307 Q HN 0.622 nan 8.270 nan 0.000 0.433 308 R N -0.178 120.371 120.500 0.083 0.000 2.090 308 R HA -0.072 4.265 4.340 -0.005 0.000 0.228 308 R C 2.588 179.023 176.300 0.226 0.000 1.110 308 R CA 1.474 57.665 56.100 0.152 0.000 0.973 308 R CB -0.135 30.238 30.300 0.123 0.000 0.869 308 R HN 0.251 nan 8.270 nan 0.000 0.440 309 S N 0.543 116.336 115.700 0.156 0.000 2.383 309 S HA -0.178 4.288 4.470 -0.005 0.000 0.227 309 S C 1.968 176.686 174.600 0.196 0.000 1.026 309 S CA 1.169 59.468 58.200 0.165 0.000 0.981 309 S CB -0.131 63.115 63.200 0.077 0.000 0.818 309 S HN 0.363 nan 8.310 nan 0.000 0.472 310 E N 0.200 120.495 120.200 0.159 0.000 2.106 310 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 310 E C 1.768 178.548 176.600 0.298 0.000 0.984 310 E CA 0.906 57.438 56.400 0.221 0.000 0.806 310 E CB -0.263 29.513 29.700 0.127 0.000 0.750 310 E HN 0.604 nan 8.360 nan 0.000 0.458 311 F N 1.010 121.038 119.950 0.130 0.000 2.095 311 F HA -0.240 4.284 4.527 -0.006 0.000 0.298 311 F C 2.088 177.942 175.800 0.090 0.000 1.104 311 F CA 1.431 59.491 58.000 0.100 0.000 1.232 311 F CB -0.212 38.837 39.000 0.082 0.000 0.987 311 F HN 0.144 nan 8.300 nan 0.000 0.475 312 L N -0.383 121.002 121.223 0.271 0.000 2.027 312 L HA -0.166 4.170 4.340 -0.005 0.000 0.206 312 L C 2.100 178.979 176.870 0.015 0.000 1.074 312 L CA 2.066 56.976 54.840 0.118 0.000 0.745 312 L CB -1.425 40.719 42.059 0.142 0.000 0.898 312 L HN 0.445 nan 8.230 nan 0.000 0.433 313 W N 0.968 122.227 121.300 -0.069 0.000 2.335 313 W HA -0.270 4.388 4.660 -0.004 0.000 0.311 313 W C 2.935 179.374 176.519 -0.134 0.000 1.213 313 W CA 2.682 59.974 57.345 -0.088 0.000 1.274 313 W CB -0.324 29.115 29.460 -0.035 0.000 1.148 313 W HN 0.189 nan 8.180 nan 0.000 0.498 314 R N -0.012 120.417 120.500 -0.118 0.000 2.073 314 R HA -0.103 4.234 4.340 -0.005 0.000 0.234 314 R C 2.483 178.534 176.300 -0.415 0.000 1.134 314 R CA 2.157 58.045 56.100 -0.354 0.000 0.952 314 R CB -1.213 28.975 30.300 -0.186 0.000 0.850 314 R HN 0.311 nan 8.270 nan 0.000 0.433 315 G N 0.869 109.436 108.800 -0.388 0.000 2.442 315 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.219 315 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 315 G C 1.429 176.123 174.900 -0.344 0.000 1.141 315 G CA 0.801 45.684 45.100 -0.362 0.000 0.763 315 G HN 0.268 nan 8.290 nan 0.000 0.554 316 L N 0.412 121.404 121.223 -0.384 0.000 2.141 316 L HA -0.019 4.318 4.340 -0.005 0.000 0.209 316 L C 2.545 179.158 176.870 -0.428 0.000 1.094 316 L CA 0.525 55.107 54.840 -0.430 0.000 0.763 316 L CB -0.347 41.416 42.059 -0.494 0.000 0.908 316 L HN 0.110 nan 8.230 nan 0.000 0.437 317 N N -0.308 118.087 118.700 -0.509 0.000 2.289 317 N HA -0.162 4.575 4.740 -0.005 0.000 0.184 317 N C 1.865 177.169 175.510 -0.343 0.000 1.016 317 N CA 0.909 53.674 53.050 -0.476 0.000 0.872 317 N CB -0.094 38.013 38.487 -0.634 0.000 0.973 317 N HN 0.343 nan 8.380 nan 0.000 0.433 318 Q N 0.531 120.139 119.800 -0.320 0.000 2.172 318 Q HA 0.100 4.436 4.340 -0.005 0.000 0.200 318 Q C 0.540 176.395 176.000 -0.242 0.000 0.964 318 Q CA 0.239 55.892 55.803 -0.250 0.000 0.855 318 Q CB -0.260 28.342 28.738 -0.226 0.000 0.918 318 Q HN 0.402 nan 8.270 nan 0.000 0.444 319 L N 4.497 125.560 121.223 -0.268 0.000 2.500 319 L HA -0.003 4.334 4.340 -0.005 0.000 0.272 319 L C -1.007 175.671 176.870 -0.320 0.000 1.149 319 L CA -0.935 53.746 54.840 -0.266 0.000 0.897 319 L CB 0.165 42.073 42.059 -0.252 0.000 1.178 319 L HN 0.050 nan 8.230 nan 0.000 0.473 320 P HA -0.190 nan 4.420 nan 0.000 0.218 320 P C 0.707 177.728 177.300 -0.465 0.000 1.148 320 P CA 1.640 64.475 63.100 -0.442 0.000 0.822 320 P CB 0.079 31.449 31.700 -0.551 0.000 0.784 321 H N -1.743 117.227 119.070 -0.167 0.000 2.520 321 H HA 0.285 4.838 4.556 -0.005 0.000 0.284 321 H C 0.164 175.311 175.328 -0.301 0.000 1.037 321 H CA -0.695 55.265 56.048 -0.146 0.000 1.168 321 H CB 0.334 30.090 29.762 -0.009 0.000 1.497 321 H HN -0.074 nan 8.280 nan 0.000 0.547 322 V N 0.940 120.592 119.914 -0.437 0.000 2.581 322 V HA 0.255 4.372 4.120 -0.005 0.000 0.303 322 V C -0.626 175.062 176.094 -0.678 0.000 1.041 322 V CA -0.872 61.204 62.300 -0.374 0.000 0.907 322 V CB 1.562 33.210 31.823 -0.292 0.000 0.994 322 V HN 0.429 nan 8.190 nan 0.000 0.442 323 H N 1.458 120.572 119.070 0.073 0.000 3.013 323 H HA 0.421 4.974 4.556 -0.005 0.000 0.326 323 H C -0.597 174.796 175.328 0.108 0.000 0.973 323 H CA -0.527 55.551 56.048 0.050 0.000 1.369 323 H CB 1.078 30.874 29.762 0.056 0.000 1.598 323 H HN 0.703 nan 8.280 nan 0.000 0.518 324 C N 3.560 122.954 119.300 0.156 0.000 2.644 324 C HA 0.045 4.502 4.460 -0.005 0.000 0.417 324 C C 2.178 177.301 174.990 0.221 0.000 1.304 324 C CA -0.384 58.767 59.018 0.222 0.000 2.035 324 C CB -0.168 27.700 27.740 0.213 0.000 2.673 324 C HN 0.891 nan 8.230 nan 0.000 0.602 325 L N 1.997 123.338 121.223 0.196 0.000 2.109 325 L HA 0.006 4.343 4.340 -0.005 0.000 0.207 325 L C 1.594 178.551 176.870 0.145 0.000 1.086 325 L CA 0.892 55.809 54.840 0.129 0.000 0.760 325 L CB -0.716 41.383 42.059 0.066 0.000 0.910 325 L HN 0.820 nan 8.230 nan 0.000 0.437 326 A N 0.179 123.121 122.820 0.204 0.000 2.362 326 A HA 0.321 4.637 4.320 -0.005 0.000 0.276 326 A C 1.187 178.973 177.584 0.337 0.000 1.153 326 A CA -0.047 52.095 52.037 0.176 0.000 0.813 326 A CB 0.269 19.292 19.000 0.039 0.000 1.081 326 A HN 0.365 nan 8.150 nan 0.000 0.507 327 T N -0.362 114.328 114.554 0.227 0.000 3.100 327 T HA 0.195 4.541 4.350 -0.005 0.000 0.253 327 T C 0.780 175.695 174.700 0.358 0.000 1.118 327 T CA 0.801 63.077 62.100 0.293 0.000 1.058 327 T CB -0.066 68.897 68.868 0.159 0.000 0.953 327 T HN 0.382 nan 8.240 nan 0.000 0.515 328 S N 0.465 116.228 115.700 0.105 0.000 2.638 328 S HA 0.759 5.226 4.470 -0.005 0.000 0.302 328 S C -0.086 173.977 174.600 -0.895 0.000 1.096 328 S CA -0.816 57.281 58.200 -0.172 0.000 0.953 328 S CB 1.522 64.648 63.200 -0.122 0.000 1.107 328 S HN 0.643 nan 8.310 nan 0.000 0.503 329 A N 2.545 124.671 122.820 -1.157 0.000 2.565 329 A HA 0.343 4.660 4.320 -0.005 0.000 0.237 329 A C -2.444 174.670 177.584 -0.783 0.000 1.053 329 A CA -0.401 50.845 52.037 -1.319 0.000 0.755 329 A CB -0.956 17.678 19.000 -0.610 0.000 0.980 329 A HN 0.468 nan 8.150 nan 0.000 0.506 330 P HA 0.058 nan 4.420 nan 0.000 0.265 330 P C 0.231 177.395 177.300 -0.226 0.000 1.187 330 P CA 0.221 63.109 63.100 -0.352 0.000 0.766 330 P CB 0.421 31.987 31.700 -0.223 0.000 0.820 331 Q N 1.084 120.802 119.800 -0.137 0.000 2.424 331 Q HA 0.217 4.554 4.340 -0.005 0.000 0.204 331 Q C 0.648 176.651 176.000 0.005 0.000 0.933 331 Q CA 0.370 56.139 55.803 -0.057 0.000 0.929 331 Q CB 0.253 28.976 28.738 -0.025 0.000 1.037 331 Q HN 0.537 nan 8.270 nan 0.000 0.511 332 A N -0.622 122.167 122.820 -0.052 0.000 3.065 332 A HA 0.635 4.952 4.320 -0.005 0.000 0.293 332 A C 0.683 178.204 177.584 -0.105 0.000 1.213 332 A CA -0.046 51.956 52.037 -0.058 0.000 0.667 332 A CB -0.168 18.763 19.000 -0.115 0.000 1.412 332 A HN 0.076 nan 8.150 nan 0.000 0.601 333 G N -0.758 107.942 108.800 -0.166 0.000 2.985 333 G HA2 0.414 4.371 3.960 -0.005 0.000 0.209 333 G HA3 0.414 4.371 3.960 -0.005 0.000 0.209 333 G C -0.136 174.880 174.900 0.193 0.000 1.165 333 G CA 0.345 45.446 45.100 0.001 0.000 0.776 333 G HN 0.254 nan 8.290 nan 0.000 0.541 334 L N 1.303 122.602 121.223 0.128 0.000 2.276 334 L HA 0.454 4.791 4.340 -0.005 0.000 0.286 334 L C -0.362 176.587 176.870 0.132 0.000 1.061 334 L CA -0.408 54.541 54.840 0.181 0.000 0.807 334 L CB 2.003 44.151 42.059 0.149 0.000 1.177 334 L HN -0.190 nan 8.230 nan 0.000 0.429 335 V N 2.408 122.426 119.914 0.173 0.000 2.409 335 V HA 0.480 4.597 4.120 -0.005 0.000 0.290 335 V C -0.074 176.160 176.094 0.233 0.000 1.017 335 V CA -0.478 61.944 62.300 0.204 0.000 0.841 335 V CB 1.435 33.403 31.823 0.243 0.000 1.003 335 V HN 0.777 nan 8.190 nan 0.000 0.426 336 S N 5.282 121.082 115.700 0.167 0.000 2.565 336 S HA 0.943 5.410 4.470 -0.005 0.000 0.290 336 S C -0.638 174.062 174.600 0.166 0.000 1.150 336 S CA -0.446 57.776 58.200 0.038 0.000 1.058 336 S CB 1.279 64.431 63.200 -0.079 0.000 1.032 336 S HN 0.712 nan 8.310 nan 0.000 0.510 337 F N -1.209 118.687 119.950 -0.089 0.000 2.741 337 F HA 0.733 5.256 4.527 -0.007 0.000 0.311 337 F C -0.408 175.296 175.800 -0.160 0.000 1.149 337 F CA -1.113 56.841 58.000 -0.076 0.000 0.930 337 F CB 0.738 39.698 39.000 -0.067 0.000 1.312 337 F HN 0.521 nan 8.300 nan 0.000 0.450 338 T N -0.680 113.944 114.554 0.117 0.000 2.950 338 T HA 0.853 5.200 4.350 -0.005 0.000 0.288 338 T C -1.298 173.596 174.700 0.323 0.000 1.035 338 T CA -0.849 61.295 62.100 0.073 0.000 1.028 338 T CB 1.787 70.785 68.868 0.216 0.000 1.109 338 T HN 0.791 nan 8.240 nan 0.000 0.514 339 V N 1.634 121.809 119.914 0.435 0.000 2.531 339 V HA 0.391 4.508 4.120 -0.005 0.000 0.301 339 V C -0.654 175.575 176.094 0.224 0.000 1.034 339 V CA -0.897 61.581 62.300 0.296 0.000 0.865 339 V CB 1.635 33.584 31.823 0.211 0.000 0.995 339 V HN 1.050 nan 8.190 nan 0.000 0.424 340 D N 3.393 123.923 120.400 0.215 0.000 2.359 340 D HA 0.469 5.105 4.640 -0.005 0.000 0.250 340 D C -0.169 176.158 176.300 0.045 0.000 1.264 340 D CA 0.879 54.967 54.000 0.146 0.000 0.911 340 D CB 0.682 41.617 40.800 0.226 0.000 1.056 340 D HN 0.694 nan 8.370 nan 0.000 0.499 341 S N 3.185 118.881 115.700 -0.007 0.000 2.565 341 S HA 0.424 4.891 4.470 -0.005 0.000 0.274 341 S C -2.339 172.222 174.600 -0.065 0.000 1.144 341 S CA -0.951 57.231 58.200 -0.030 0.000 0.849 341 S CB 1.275 64.474 63.200 -0.001 0.000 1.103 341 S HN 0.135 nan 8.310 nan 0.000 0.455 342 P HA 0.210 nan 4.420 nan 0.000 0.225 342 P C 1.423 178.682 177.300 -0.069 0.000 1.156 342 P CA 0.325 63.391 63.100 -0.056 0.000 0.787 342 P CB 0.072 31.751 31.700 -0.035 0.000 0.802 343 L N -1.488 119.697 121.223 -0.064 0.000 2.042 343 L HA -0.022 4.314 4.340 -0.005 0.000 0.210 343 L C 1.105 177.902 176.870 -0.122 0.000 1.076 343 L CA 1.241 56.036 54.840 -0.075 0.000 0.749 343 L CB -1.325 40.692 42.059 -0.070 0.000 0.893 343 L HN 0.147 nan 8.230 nan 0.000 0.432 344 G N -1.845 106.842 108.800 -0.189 0.000 2.788 344 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.686 344 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.686 344 G C -0.023 174.744 174.900 -0.223 0.000 1.147 344 G CA -0.124 44.823 45.100 -0.255 0.000 0.755 344 G HN 0.397 nan 8.290 nan 0.000 0.634 345 H N 0.969 119.951 119.070 -0.146 0.000 2.387 345 H HA -0.113 4.439 4.556 -0.006 0.000 0.299 345 H C 2.877 178.107 175.328 -0.165 0.000 1.099 345 H CA 1.894 57.835 56.048 -0.180 0.000 1.315 345 H CB 0.193 29.846 29.762 -0.181 0.000 1.380 345 H HN 0.517 nan 8.280 nan 0.000 0.513 346 R N 0.423 120.914 120.500 -0.015 0.000 2.073 346 R HA -0.092 4.245 4.340 -0.005 0.000 0.234 346 R C 2.609 178.878 176.300 -0.051 0.000 1.134 346 R CA 1.093 57.172 56.100 -0.036 0.000 0.952 346 R CB -0.181 30.100 30.300 -0.033 0.000 0.850 346 R HN 0.294 nan 8.270 nan 0.000 0.433 347 A N 0.658 123.438 122.820 -0.067 0.000 1.969 347 A HA -0.081 4.236 4.320 -0.005 0.000 0.218 347 A C 2.076 179.604 177.584 -0.094 0.000 1.169 347 A CA 1.020 53.020 52.037 -0.062 0.000 0.635 347 A CB -0.380 18.587 19.000 -0.056 0.000 0.810 347 A HN 0.197 nan 8.150 nan 0.000 0.445 348 I N -0.624 119.839 120.570 -0.178 0.000 2.353 348 I HA -0.165 4.002 4.170 -0.005 0.000 0.248 348 I C 2.197 178.215 176.117 -0.164 0.000 1.119 348 I CA 0.842 61.946 61.300 -0.328 0.000 1.417 348 I CB -0.196 37.484 38.000 -0.533 0.000 1.078 348 I HN 0.131 nan 8.210 nan 0.000 0.421 349 V N 0.608 120.456 119.914 -0.109 0.000 2.515 349 V HA -0.284 3.833 4.120 -0.005 0.000 0.250 349 V C 2.435 178.501 176.094 -0.046 0.000 1.058 349 V CA 1.829 64.086 62.300 -0.071 0.000 1.064 349 V CB -0.589 31.192 31.823 -0.071 0.000 0.675 349 V HN 0.516 nan 8.190 nan 0.000 0.461 350 Q N -0.202 119.577 119.800 -0.035 0.000 2.083 350 Q HA -0.241 4.096 4.340 -0.005 0.000 0.198 350 Q C 2.295 178.292 176.000 -0.004 0.000 0.969 350 Q CA 1.442 57.235 55.803 -0.017 0.000 0.838 350 Q CB -0.005 28.729 28.738 -0.006 0.000 0.900 350 Q HN 0.348 nan 8.270 nan 0.000 0.436 351 K N 0.716 121.131 120.400 0.025 0.000 2.026 351 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 351 K C 1.966 178.603 176.600 0.062 0.000 1.048 351 K CA 1.262 57.598 56.287 0.081 0.000 0.929 351 K CB -0.566 32.058 32.500 0.207 0.000 0.713 351 K HN 0.267 nan 8.250 nan 0.000 0.439 352 L N 0.260 121.515 121.223 0.053 0.000 2.012 352 L HA -0.203 4.133 4.340 -0.005 0.000 0.210 352 L C 2.450 179.255 176.870 -0.108 0.000 1.073 352 L CA 1.753 56.598 54.840 0.008 0.000 0.748 352 L CB -0.417 41.650 42.059 0.013 0.000 0.891 352 L HN 0.352 nan 8.230 nan 0.000 0.431 353 E N 0.001 120.105 120.200 -0.160 0.000 2.204 353 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 353 E C 1.952 178.437 176.600 -0.192 0.000 0.990 353 E CA 0.824 57.031 56.400 -0.321 0.000 0.821 353 E CB 0.155 29.731 29.700 -0.207 0.000 0.750 353 E HN 0.362 nan 8.360 nan 0.000 0.477 354 E N 0.340 120.496 120.200 -0.073 0.000 2.204 354 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 354 E C 1.241 177.835 176.600 -0.011 0.000 0.990 354 E CA 0.933 57.321 56.400 -0.020 0.000 0.821 354 E CB 0.045 29.750 29.700 0.009 0.000 0.750 354 E HN 0.510 nan 8.360 nan 0.000 0.477 355 Q N -0.099 119.686 119.800 -0.024 0.000 2.204 355 Q HA 0.197 4.534 4.340 -0.005 0.000 0.209 355 Q C -0.440 175.577 176.000 0.029 0.000 0.861 355 Q CA -0.219 55.597 55.803 0.022 0.000 0.971 355 Q CB 0.428 29.186 28.738 0.033 0.000 1.095 355 Q HN 0.099 nan 8.270 nan 0.000 0.486 356 R N 0.313 120.766 120.500 -0.078 0.000 3.531 356 R HA -0.176 4.161 4.340 -0.005 0.000 0.280 356 R C -0.814 175.427 176.300 -0.098 0.000 1.130 356 R CA 0.551 56.596 56.100 -0.092 0.000 0.757 356 R CB -2.109 28.295 30.300 0.173 0.000 1.218 356 R HN 0.309 nan 8.270 nan 0.000 0.454 357 I N 1.126 121.536 120.570 -0.267 0.000 2.355 357 I HA 0.246 4.413 4.170 -0.005 0.000 0.288 357 I C -0.266 175.700 176.117 -0.252 0.000 0.999 357 I CA -0.778 60.495 61.300 -0.044 0.000 1.163 357 I CB 1.000 39.014 38.000 0.023 0.000 1.316 357 I HN -0.051 nan 8.210 nan 0.000 0.454 358 Y N 7.162 127.543 120.300 0.134 0.000 2.417 358 Y HA 0.562 5.111 4.550 -0.002 0.000 0.336 358 Y C -0.336 175.532 175.900 -0.052 0.000 0.961 358 Y CA -0.623 57.482 58.100 0.008 0.000 1.215 358 Y CB 0.814 39.228 38.460 -0.075 0.000 1.120 358 Y HN 0.372 nan 8.280 nan 0.000 0.499 359 L N 3.154 124.412 121.223 0.059 0.000 2.183 359 L HA 0.739 5.076 4.340 -0.005 0.000 0.253 359 L C -0.491 176.361 176.870 -0.029 0.000 1.048 359 L CA -1.262 53.585 54.840 0.012 0.000 0.890 359 L CB 1.887 43.952 42.059 0.009 0.000 1.476 359 L HN 0.609 nan 8.230 nan 0.000 0.455 360 R N -1.997 118.461 120.500 -0.071 0.000 2.799 360 R HA 0.809 5.145 4.340 -0.005 0.000 0.270 360 R C -1.350 174.860 176.300 -0.149 0.000 1.010 360 R CA -0.677 55.377 56.100 -0.076 0.000 0.916 360 R CB 1.298 31.576 30.300 -0.037 0.000 1.228 360 R HN 0.413 nan 8.270 nan 0.000 0.469 361 T N 1.616 116.093 114.554 -0.128 0.000 2.913 361 T HA 0.447 4.793 4.350 -0.005 0.000 0.287 361 T C -0.097 174.481 174.700 -0.203 0.000 1.008 361 T CA -0.428 61.569 62.100 -0.172 0.000 1.067 361 T CB 0.638 69.446 68.868 -0.100 0.000 0.996 361 T HN 0.278 nan 8.240 nan 0.000 0.513 362 I N 1.738 122.151 120.570 -0.262 0.000 2.465 362 I HA 0.362 4.529 4.170 -0.005 0.000 0.291 362 I C 1.078 177.048 176.117 -0.245 0.000 1.014 362 I CA -0.877 60.216 61.300 -0.345 0.000 1.093 362 I CB 1.228 38.965 38.000 -0.438 0.000 1.267 362 I HN 0.782 nan 8.210 nan 0.000 0.431 363 A N 4.498 127.189 122.820 -0.215 0.000 1.873 363 A HA -0.080 4.237 4.320 -0.005 0.000 0.215 363 A C 0.527 178.042 177.584 -0.115 0.000 1.186 363 A CA 1.409 53.376 52.037 -0.117 0.000 0.616 363 A CB -0.113 18.854 19.000 -0.055 0.000 0.823 363 A HN 0.707 nan 8.150 nan 0.000 0.442 364 D N -1.049 119.260 120.400 -0.152 0.000 2.602 364 D HA 0.411 5.048 4.640 -0.005 0.000 0.245 364 D C -2.897 173.309 176.300 -0.157 0.000 1.325 364 D CA -1.769 52.159 54.000 -0.121 0.000 0.952 364 D CB 1.982 42.735 40.800 -0.077 0.000 1.317 364 D HN 0.076 nan 8.370 nan 0.000 0.577 365 P HA 0.172 nan 4.420 nan 0.000 0.274 365 P C -0.296 176.931 177.300 -0.121 0.000 1.256 365 P CA -0.435 62.601 63.100 -0.107 0.000 0.795 365 P CB 0.697 32.347 31.700 -0.083 0.000 1.038 366 D N 0.557 120.918 120.400 -0.065 0.000 2.367 366 D HA 0.161 4.798 4.640 -0.005 0.000 0.255 366 D C -0.175 176.117 176.300 -0.014 0.000 1.300 366 D CA -0.073 53.918 54.000 -0.016 0.000 0.959 366 D CB -0.983 39.839 40.800 0.035 0.000 1.064 366 D HN 0.465 nan 8.370 nan 0.000 0.509 367 C N 2.137 121.304 119.300 -0.220 0.000 3.292 367 C HA 0.729 5.186 4.460 -0.005 0.000 0.369 367 C C -0.415 174.161 174.990 -0.691 0.000 1.664 367 C CA -1.082 57.597 59.018 -0.564 0.000 1.204 367 C CB 0.408 27.905 27.740 -0.406 0.000 1.978 367 C HN 0.441 nan 8.230 nan 0.000 0.435 368 I N 1.140 121.151 120.570 -0.933 0.000 2.603 368 I HA 0.632 4.798 4.170 -0.005 0.000 0.300 368 I C -0.170 175.430 176.117 -0.862 0.000 1.017 368 I CA -0.480 60.289 61.300 -0.885 0.000 1.098 368 I CB 1.716 39.056 38.000 -1.101 0.000 1.279 368 I HN 0.741 nan 8.210 nan 0.000 0.437 369 R N 3.988 124.204 120.500 -0.474 0.000 2.561 369 R HA 0.805 5.142 4.340 -0.005 0.000 0.297 369 R C -1.457 174.816 176.300 -0.044 0.000 0.969 369 R CA -0.492 55.471 56.100 -0.227 0.000 0.879 369 R CB 2.000 32.206 30.300 -0.156 0.000 1.178 369 R HN 0.779 nan 8.270 nan 0.000 0.445 370 A N 3.259 126.144 122.820 0.108 0.000 2.337 370 A HA 0.595 4.912 4.320 -0.005 0.000 0.329 370 A C -0.951 176.787 177.584 0.257 0.000 1.146 370 A CA -0.610 51.516 52.037 0.149 0.000 0.800 370 A CB 1.067 20.085 19.000 0.031 0.000 1.220 370 A HN 0.810 nan 8.150 nan 0.000 0.472 371 C N 1.398 120.923 119.300 0.376 0.000 2.345 371 C HA 0.576 5.033 4.460 -0.005 0.000 0.323 371 C C -0.009 175.382 174.990 0.668 0.000 1.276 371 C CA -0.734 58.573 59.018 0.481 0.000 1.543 371 C CB -0.304 27.627 27.740 0.319 0.000 2.211 371 C HN 0.795 nan 8.230 nan 0.000 0.493 372 C N 2.878 122.519 119.300 0.569 0.000 2.281 372 C HA 0.515 4.972 4.460 -0.005 0.000 0.325 372 C C 0.313 175.463 174.990 0.267 0.000 1.282 372 C CA -0.262 59.026 59.018 0.450 0.000 1.640 372 C CB -0.870 27.096 27.740 0.377 0.000 2.288 372 C HN 0.984 nan 8.230 nan 0.000 0.507 373 H N 0.225 119.155 119.070 -0.234 0.000 2.630 373 H HA 0.317 4.870 4.556 -0.006 0.000 0.343 373 H C 0.675 175.836 175.328 -0.278 0.000 1.232 373 H CA -0.737 55.074 56.048 -0.396 0.000 1.294 373 H CB 0.957 29.907 29.762 -1.354 0.000 1.746 373 H HN 0.761 nan 8.280 nan 0.000 0.593 374 Y N 0.627 120.971 120.300 0.073 0.000 2.497 374 Y HA -0.036 4.511 4.550 -0.005 0.000 0.292 374 Y C 1.481 177.284 175.900 -0.161 0.000 1.137 374 Y CA 0.941 59.007 58.100 -0.056 0.000 1.285 374 Y CB -0.585 37.857 38.460 -0.030 0.000 0.991 374 Y HN 0.462 nan 8.280 nan 0.000 0.556 375 I N -1.604 118.490 120.570 -0.793 0.000 3.419 375 I HA 0.146 4.313 4.170 -0.005 0.000 0.286 375 I C 0.277 176.218 176.117 -0.295 0.000 1.268 375 I CA -0.086 60.863 61.300 -0.586 0.000 1.414 375 I CB -0.687 36.766 38.000 -0.911 0.000 1.074 375 I HN -0.035 nan 8.210 nan 0.000 0.457 376 T N 3.337 117.749 114.554 -0.237 0.000 2.930 376 T HA 0.176 4.523 4.350 -0.005 0.000 0.306 376 T C -0.124 174.551 174.700 -0.042 0.000 1.045 376 T CA -0.021 62.027 62.100 -0.087 0.000 1.134 376 T CB 0.691 69.564 68.868 0.008 0.000 0.961 376 T HN 0.511 nan 8.240 nan 0.000 0.545 377 D N 0.647 121.036 120.400 -0.019 0.000 2.423 377 D HA 0.280 4.917 4.640 -0.005 0.000 0.235 377 D C 0.724 177.017 176.300 -0.012 0.000 1.011 377 D CA -0.968 53.014 54.000 -0.031 0.000 0.963 377 D CB 0.780 41.560 40.800 -0.032 0.000 1.349 377 D HN 0.414 nan 8.370 nan 0.000 0.508 378 E N -0.409 119.721 120.200 -0.116 0.000 2.160 378 E HA -0.224 4.122 4.350 -0.005 0.000 0.195 378 E C 1.379 178.004 176.600 0.042 0.000 0.991 378 E CA 1.110 57.405 56.400 -0.175 0.000 0.810 378 E CB 0.170 29.631 29.700 -0.397 0.000 0.742 378 E HN 0.666 nan 8.360 nan 0.000 0.466 379 E N 0.874 121.102 120.200 0.048 0.000 2.051 379 E HA -0.235 4.112 4.350 -0.005 0.000 0.192 379 E C 1.740 178.446 176.600 0.177 0.000 0.991 379 E CA 1.129 57.586 56.400 0.095 0.000 0.799 379 E CB 0.121 29.852 29.700 0.052 0.000 0.748 379 E HN 0.276 nan 8.360 nan 0.000 0.449 380 E N 0.413 120.721 120.200 0.181 0.000 2.085 380 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 380 E C 2.249 179.146 176.600 0.494 0.000 0.994 380 E CA 1.315 57.886 56.400 0.285 0.000 0.801 380 E CB -0.129 29.641 29.700 0.116 0.000 0.743 380 E HN 0.383 nan 8.360 nan 0.000 0.453 381 I N 1.591 122.451 120.570 0.484 0.000 2.179 381 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 381 I C 2.048 178.350 176.117 0.308 0.000 1.088 381 I CA 0.793 62.379 61.300 0.477 0.000 1.357 381 I CB -0.341 37.946 38.000 0.478 0.000 1.051 381 I HN 0.103 nan 8.210 nan 0.000 0.409 382 N N 0.051 118.931 118.700 0.301 0.000 2.166 382 N HA -0.244 4.493 4.740 -0.005 0.000 0.186 382 N C 1.869 177.499 175.510 0.200 0.000 1.019 382 N CA 1.382 54.566 53.050 0.223 0.000 0.856 382 N CB -0.573 38.039 38.487 0.209 0.000 0.993 382 N HN 0.423 nan 8.380 nan 0.000 0.426 383 H N 1.045 120.200 119.070 0.141 0.000 2.421 383 H HA 0.083 4.635 4.556 -0.006 0.000 0.298 383 H C 2.111 177.507 175.328 0.113 0.000 1.087 383 H CA 0.937 57.057 56.048 0.120 0.000 1.330 383 H CB -0.342 29.504 29.762 0.141 0.000 1.388 383 H HN 0.121 nan 8.280 nan 0.000 0.526 384 L N -0.377 120.891 121.223 0.075 0.000 2.005 384 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 384 L C 2.151 178.958 176.870 -0.105 0.000 1.072 384 L CA 1.293 56.101 54.840 -0.054 0.000 0.744 384 L CB -0.339 41.653 42.059 -0.112 0.000 0.895 384 L HN 0.341 nan 8.230 nan 0.000 0.433 385 L N -0.201 120.978 121.223 -0.074 0.000 2.079 385 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 385 L C 2.839 179.660 176.870 -0.082 0.000 1.081 385 L CA 1.254 56.032 54.840 -0.102 0.000 0.752 385 L CB -0.795 41.217 42.059 -0.079 0.000 0.896 385 L HN 0.335 nan 8.230 nan 0.000 0.433 386 A N 0.055 122.845 122.820 -0.050 0.000 1.902 386 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 386 A C 2.368 179.896 177.584 -0.094 0.000 1.181 386 A CA 1.917 53.926 52.037 -0.046 0.000 0.623 386 A CB -0.446 18.564 19.000 0.018 0.000 0.818 386 A HN 0.282 nan 8.150 nan 0.000 0.443 387 R N -0.167 120.249 120.500 -0.140 0.000 2.090 387 R HA 0.123 4.460 4.340 -0.005 0.000 0.228 387 R C 1.859 178.095 176.300 -0.107 0.000 1.110 387 R CA 1.196 57.205 56.100 -0.152 0.000 0.973 387 R CB -0.808 29.386 30.300 -0.177 0.000 0.869 387 R HN 0.491 nan 8.270 nan 0.000 0.440 388 L N 0.076 121.292 121.223 -0.012 0.000 2.187 388 L HA -0.099 4.238 4.340 -0.005 0.000 0.213 388 L C 2.212 179.125 176.870 0.071 0.000 1.100 388 L CA 1.201 56.124 54.840 0.137 0.000 0.765 388 L CB -0.513 41.554 42.059 0.014 0.000 0.904 388 L HN 0.304 nan 8.230 nan 0.000 0.437 389 A N -0.720 122.067 122.820 -0.055 0.000 2.125 389 A HA -0.206 4.111 4.320 -0.005 0.000 0.219 389 A C 1.752 179.280 177.584 -0.094 0.000 1.156 389 A CA 1.548 53.547 52.037 -0.062 0.000 0.671 389 A CB -0.368 18.585 19.000 -0.078 0.000 0.794 389 A HN 0.384 nan 8.150 nan 0.000 0.459 390 D N -1.209 119.032 120.400 -0.265 0.000 2.363 390 D HA 0.083 4.719 4.640 -0.005 0.000 0.220 390 D C -0.321 175.736 176.300 -0.404 0.000 0.994 390 D CA 0.386 54.160 54.000 -0.377 0.000 0.890 390 D CB 0.004 40.489 40.800 -0.525 0.000 0.906 390 D HN 0.488 nan 8.370 nan 0.000 0.530 391 F N 0.397 120.357 119.950 0.015 0.000 2.399 391 F HA 0.548 5.075 4.527 -0.000 0.000 0.334 391 F C 1.194 176.994 175.800 -0.000 0.000 1.097 391 F CA -0.489 57.515 58.000 0.007 0.000 1.076 391 F CB 2.133 41.146 39.000 0.022 0.000 1.162 391 F HN -0.251 nan 8.300 nan 0.000 0.495 392 G N 1.953 110.801 108.800 0.080 0.000 2.601 392 G HA2 0.560 4.517 3.960 -0.005 0.000 0.291 392 G HA3 0.560 4.517 3.960 -0.005 0.000 0.291 392 G C -3.270 171.482 174.900 -0.246 0.000 1.456 392 G CA -1.156 43.777 45.100 -0.277 0.000 0.804 392 G HN 0.327 nan 8.290 nan 0.000 0.499 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 62.996 63.100 -0.173 0.000 0.800 393 P CB 0.000 31.618 31.700 -0.137 0.000 0.726