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 2r5k_1_B DATA FIRST_RESID 19 DATA SEQUENCE AVVATDAYVK RTNIFYHASS SRLLAVGHPY YSIKKVNKTV VPKVSGYQYR DATA SEQUENCE VFKVVLPDPN KFALPDSSLF DPTTQRLVWA CTGLEVGRGQ PLGVGVSGHP DATA SEQUENCE LLNKYDDVEN SGGYGGNPGQ DNRVNVGMDY KQTQLCMVGC APPLGEHWGK DATA SEQUENCE GTQSSNTSVQ NGDCPPLELI TSVIQDGDMV DTGFGAMNFA DLQTNKSDVP DATA SEQUENCE LDICGTVCKY PDYLQMAADP YGDRLFFYLR KEQMFARHFF NRAGTVGEPV DATA SEQUENCE PDDLLVKGGN NRSSVASSIY VHTPSGSLVS SEAQLFNKPY WLQKAQGHNN DATA SEQUENCE GICWGNHLSV TVVDTTRSTN MTLCASVSKS ATYTNSDYKE YMRHVEEFDL DATA SEQUENCE QFIFQLCSIT LSAEVMAYIH TMNPSVLEDW NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXKQDPYK DMSFWEVNLK EKFSSELDQF PLGRKFLLQS DATA SEQUENCE GY 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.612 177.584 0.047 0.000 1.274 19 A CA 0.000 52.048 52.037 0.019 0.000 0.836 19 A CB 0.000 19.010 19.000 0.017 0.000 0.831 20 V N 2.301 122.195 119.914 -0.034 0.000 2.583 20 V HA 0.515 4.636 4.120 0.002 0.000 0.287 20 V C 0.754 176.725 176.094 -0.206 0.000 1.051 20 V CA 0.093 62.374 62.300 -0.032 0.000 1.010 20 V CB 1.175 32.846 31.823 -0.254 0.000 0.988 20 V HN 1.486 nan 8.190 nan 0.000 0.478 21 V N 2.461 122.336 119.914 -0.064 0.000 2.732 21 V HA 0.947 5.068 4.120 0.002 0.000 0.310 21 V C 0.351 176.464 176.094 0.031 0.000 1.053 21 V CA -0.902 61.306 62.300 -0.152 0.000 0.957 21 V CB 1.576 33.280 31.823 -0.198 0.000 1.018 21 V HN 1.055 nan 8.190 nan 0.000 0.452 22 A N 2.816 125.740 122.820 0.173 0.000 2.488 22 A HA 0.427 4.748 4.320 0.002 0.000 0.249 22 A C 1.568 179.310 177.584 0.264 0.000 1.083 22 A CA 0.426 52.686 52.037 0.371 0.000 0.768 22 A CB 0.133 19.333 19.000 0.333 0.000 1.017 22 A HN 1.739 nan 8.150 nan 0.000 0.496 23 T N -0.025 114.659 114.554 0.216 0.000 2.778 23 T HA -0.201 4.150 4.350 0.002 0.000 0.269 23 T C 0.829 175.368 174.700 -0.269 0.000 1.050 23 T CA 1.909 63.892 62.100 -0.195 0.000 1.137 23 T CB -0.504 68.320 68.868 -0.073 0.000 0.860 23 T HN 0.615 nan 8.240 nan 0.000 0.468 24 D N 1.798 122.168 120.400 -0.050 0.000 2.389 24 D HA 0.075 4.716 4.640 0.002 0.000 0.221 24 D C 1.990 178.282 176.300 -0.014 0.000 0.974 24 D CA 1.028 55.008 54.000 -0.034 0.000 0.923 24 D CB -0.379 40.435 40.800 0.023 0.000 0.892 24 D HN 0.700 nan 8.370 nan 0.000 0.518 25 A N -0.337 122.496 122.820 0.023 0.000 2.169 25 A HA 0.010 4.332 4.320 0.002 0.000 0.210 25 A C 1.137 178.821 177.584 0.166 0.000 1.168 25 A CA 0.157 52.254 52.037 0.100 0.000 0.813 25 A CB -0.225 18.860 19.000 0.142 0.000 0.861 25 A HN 0.408 nan 8.150 nan 0.000 0.481 26 Y N -3.572 116.758 120.300 0.049 0.000 2.717 26 Y HA 0.639 5.190 4.550 0.002 0.000 0.250 26 Y C -0.483 175.484 175.900 0.112 0.000 1.149 26 Y CA -0.717 57.425 58.100 0.070 0.000 1.211 26 Y CB 0.054 38.553 38.460 0.065 0.000 1.289 26 Y HN -0.132 nan 8.280 nan 0.000 0.552 27 V N 3.560 123.381 119.914 -0.154 0.000 2.357 27 V HA 0.315 4.436 4.120 0.002 0.000 0.281 27 V C -0.630 175.415 176.094 -0.082 0.000 1.015 27 V CA -1.088 61.138 62.300 -0.122 0.000 0.827 27 V CB 1.123 32.796 31.823 -0.249 0.000 1.018 27 V HN 0.083 nan 8.190 nan 0.000 0.432 28 K N 4.782 125.155 120.400 -0.045 0.000 2.350 28 K HA 0.453 4.775 4.320 0.002 0.000 0.279 28 K C 0.129 176.680 176.600 -0.082 0.000 1.027 28 K CA -0.223 56.035 56.287 -0.049 0.000 0.969 28 K CB 0.943 33.424 32.500 -0.032 0.000 0.954 28 K HN 0.480 nan 8.250 nan 0.000 0.474 29 R N 0.726 121.183 120.500 -0.072 0.000 2.674 29 R HA 0.423 4.764 4.340 0.002 0.000 0.266 29 R C 0.690 176.931 176.300 -0.098 0.000 1.016 29 R CA -0.447 55.599 56.100 -0.090 0.000 1.062 29 R CB 1.339 31.607 30.300 -0.055 0.000 1.142 29 R HN 0.893 nan 8.270 nan 0.000 0.517 30 T N -3.212 111.256 114.554 -0.144 0.000 2.645 30 T HA 0.283 4.634 4.350 0.002 0.000 0.273 30 T C 0.368 174.962 174.700 -0.176 0.000 0.960 30 T CA -0.802 61.215 62.100 -0.139 0.000 1.051 30 T CB 1.112 69.887 68.868 -0.156 0.000 1.366 30 T HN 0.575 nan 8.240 nan 0.000 0.536 31 N N -0.375 118.248 118.700 -0.127 0.000 2.205 31 N HA 0.249 4.990 4.740 0.002 0.000 0.201 31 N C -0.270 175.172 175.510 -0.113 0.000 1.128 31 N CA -0.262 52.758 53.050 -0.050 0.000 0.867 31 N CB 0.217 38.739 38.487 0.059 0.000 0.996 31 N HN 0.469 nan 8.380 nan 0.000 0.503 32 I N 1.883 122.326 120.570 -0.213 0.000 2.421 32 I HA 0.149 4.321 4.170 0.002 0.000 0.291 32 I C -0.360 175.641 176.117 -0.193 0.000 1.089 32 I CA 0.283 61.531 61.300 -0.087 0.000 1.354 32 I CB -1.345 36.693 38.000 0.064 0.000 1.413 32 I HN -0.087 nan 8.210 nan 0.000 0.513 33 F N 6.143 126.159 119.950 0.111 0.000 2.522 33 F HA 0.570 5.099 4.527 0.002 0.000 0.324 33 F C -0.179 175.607 175.800 -0.024 0.000 1.077 33 F CA -0.600 57.464 58.000 0.107 0.000 0.944 33 F CB 1.808 40.831 39.000 0.038 0.000 1.175 33 F HN 0.222 nan 8.300 nan 0.000 0.468 34 Y N 0.526 120.922 120.300 0.159 0.000 2.570 34 Y HA 0.381 4.932 4.550 0.002 0.000 0.345 34 Y C -0.409 175.344 175.900 -0.246 0.000 1.014 34 Y CA -0.954 57.131 58.100 -0.026 0.000 1.063 34 Y CB 1.710 40.095 38.460 -0.124 0.000 1.272 34 Y HN 0.494 nan 8.280 nan 0.000 0.477 35 H N 1.188 120.108 119.070 -0.251 0.000 2.529 35 H HA 0.883 5.440 4.556 0.002 0.000 0.348 35 H C -1.755 173.213 175.328 -0.601 0.000 1.152 35 H CA -0.678 55.096 56.048 -0.457 0.000 1.202 35 H CB 1.751 31.159 29.762 -0.589 0.000 1.562 35 H HN 0.826 nan 8.280 nan 0.000 0.515 36 A N 2.804 124.918 122.820 -1.176 0.000 2.517 36 A HA 0.524 4.845 4.320 0.002 0.000 0.297 36 A C -1.243 176.063 177.584 -0.462 0.000 1.050 36 A CA -0.183 51.475 52.037 -0.632 0.000 0.694 36 A CB 1.243 19.920 19.000 -0.538 0.000 1.277 36 A HN 0.843 nan 8.150 nan 0.000 0.400 37 S N 0.087 115.728 115.700 -0.099 0.000 2.536 37 S HA 0.570 5.041 4.470 0.002 0.000 0.271 37 S C 0.489 175.133 174.600 0.073 0.000 1.134 37 S CA 0.162 58.377 58.200 0.025 0.000 0.897 37 S CB 1.462 64.741 63.200 0.131 0.000 1.094 37 S HN 1.798 nan 8.310 nan 0.000 0.473 38 S N 1.538 117.268 115.700 0.051 0.000 2.527 38 S HA 0.252 4.724 4.470 0.002 0.000 0.222 38 S C 1.014 175.635 174.600 0.035 0.000 0.985 38 S CA 0.536 58.755 58.200 0.031 0.000 0.921 38 S CB -1.288 61.884 63.200 -0.047 0.000 0.772 38 S HN 2.499 nan 8.310 nan 0.000 0.529 39 S N 0.996 116.717 115.700 0.035 0.000 3.513 39 S HA -0.306 4.165 4.470 0.002 0.000 0.636 39 S C -0.094 174.521 174.600 0.026 0.000 2.452 39 S CA 0.123 58.350 58.200 0.046 0.000 2.644 39 S CB -1.385 61.860 63.200 0.075 0.000 0.331 39 S HN 0.995 nan 8.310 nan 0.000 1.787 40 R N 0.629 121.154 120.500 0.042 0.000 2.538 40 R HA 0.442 4.783 4.340 0.002 0.000 0.282 40 R C -0.562 175.791 176.300 0.089 0.000 1.009 40 R CA 0.573 56.703 56.100 0.049 0.000 1.063 40 R CB -0.266 30.063 30.300 0.049 0.000 0.945 40 R HN 0.502 nan 8.270 nan 0.000 0.414 41 L N 6.010 127.301 121.223 0.113 0.000 2.409 41 L HA 0.432 4.773 4.340 0.002 0.000 0.272 41 L C -1.268 175.790 176.870 0.314 0.000 0.980 41 L CA -1.139 53.836 54.840 0.226 0.000 0.826 41 L CB 1.681 43.779 42.059 0.065 0.000 1.268 41 L HN 0.488 nan 8.230 nan 0.000 0.407 42 L N 2.793 124.242 121.223 0.376 0.000 2.362 42 L HA 0.845 5.187 4.340 0.002 0.000 0.271 42 L C -0.136 176.957 176.870 0.373 0.000 1.002 42 L CA -0.344 54.679 54.840 0.305 0.000 0.818 42 L CB 2.018 44.170 42.059 0.156 0.000 1.298 42 L HN 0.679 nan 8.230 nan 0.000 0.420 43 A N 2.766 125.764 122.820 0.296 0.000 2.359 43 A HA 0.868 5.189 4.320 0.002 0.000 0.303 43 A C -1.514 176.111 177.584 0.068 0.000 1.066 43 A CA -0.517 51.635 52.037 0.190 0.000 0.730 43 A CB 1.559 20.747 19.000 0.312 0.000 1.211 43 A HN 0.378 nan 8.150 nan 0.000 0.439 44 V N 2.242 122.170 119.914 0.024 0.000 2.524 44 V HA 0.813 4.934 4.120 0.002 0.000 0.297 44 V C 0.496 176.593 176.094 0.005 0.000 1.035 44 V CA 0.442 62.741 62.300 -0.002 0.000 0.867 44 V CB 1.241 33.061 31.823 -0.005 0.000 1.004 44 V HN 1.541 nan 8.190 nan 0.000 0.426 45 G N 2.431 111.240 108.800 0.015 0.000 2.677 45 G HA2 0.379 4.340 3.960 0.002 0.000 0.283 45 G HA3 0.379 4.340 3.960 0.002 0.000 0.283 45 G C -1.562 173.366 174.900 0.047 0.000 1.221 45 G CA -0.498 44.627 45.100 0.041 0.000 0.851 45 G HN 0.607 nan 8.290 nan 0.000 0.504 46 H N 2.010 121.056 119.070 -0.041 0.000 2.489 46 H HA 0.375 4.932 4.556 0.002 0.000 0.322 46 H C -1.444 173.782 175.328 -0.170 0.000 1.091 46 H CA -1.696 54.271 56.048 -0.134 0.000 1.291 46 H CB 2.664 32.338 29.762 -0.147 0.000 1.436 46 H HN 0.143 nan 8.280 nan 0.000 0.480 47 P HA -0.150 nan 4.420 nan 0.000 0.218 47 P C 0.633 177.895 177.300 -0.065 0.000 1.149 47 P CA 1.456 64.352 63.100 -0.341 0.000 0.817 47 P CB 0.186 31.448 31.700 -0.730 0.000 0.785 48 Y N -1.170 119.154 120.300 0.040 0.000 2.396 48 Y HA 0.116 4.668 4.550 0.002 0.000 0.292 48 Y C 1.052 176.977 175.900 0.043 0.000 1.128 48 Y CA -0.616 57.478 58.100 -0.011 0.000 1.194 48 Y CB 0.074 38.442 38.460 -0.152 0.000 1.124 48 Y HN -0.049 nan 8.280 nan 0.000 0.543 49 Y N -1.800 118.684 120.300 0.305 0.000 2.638 49 Y HA 0.542 5.093 4.550 0.001 0.000 0.335 49 Y C -0.513 175.366 175.900 -0.035 0.000 1.155 49 Y CA -2.733 55.406 58.100 0.064 0.000 1.046 49 Y CB 0.291 38.739 38.460 -0.020 0.000 1.303 49 Y HN -0.128 nan 8.280 nan 0.000 0.460 50 S N 0.866 116.699 115.700 0.222 0.000 2.592 50 S HA 0.597 5.069 4.470 0.002 0.000 0.271 50 S C -0.683 173.990 174.600 0.122 0.000 1.326 50 S CA -0.401 57.876 58.200 0.129 0.000 1.024 50 S CB 0.708 63.955 63.200 0.079 0.000 0.921 50 S HN 0.483 nan 8.310 nan 0.000 0.527 51 I N 2.639 123.257 120.570 0.080 0.000 2.388 51 I HA 0.281 4.453 4.170 0.002 0.000 0.281 51 I C 0.206 176.343 176.117 0.034 0.000 1.046 51 I CA -0.395 60.942 61.300 0.062 0.000 1.187 51 I CB 0.773 38.821 38.000 0.079 0.000 1.351 51 I HN 0.703 nan 8.210 nan 0.000 0.472 52 K N 5.425 125.833 120.400 0.014 0.000 2.159 52 K HA 0.452 4.773 4.320 0.002 0.000 0.266 52 K C -0.032 176.569 176.600 0.001 0.000 0.975 52 K CA -0.873 55.416 56.287 0.004 0.000 0.865 52 K CB 1.225 33.722 32.500 -0.005 0.000 1.087 52 K HN 0.429 nan 8.250 nan 0.000 0.446 53 K N 1.831 122.233 120.400 0.004 0.000 3.245 53 K HA 0.067 4.389 4.320 0.002 0.000 0.285 53 K C -0.198 176.400 176.600 -0.003 0.000 1.156 53 K CA -0.354 55.936 56.287 0.004 0.000 1.162 53 K CB -0.594 31.910 32.500 0.007 0.000 1.365 53 K HN 0.482 nan 8.250 nan 0.000 0.316 54 V N -0.530 119.378 119.914 -0.010 0.000 3.774 54 V HA -0.400 3.721 4.120 0.002 0.000 0.216 54 V C -0.065 176.022 176.094 -0.012 0.000 0.441 54 V CA 1.955 64.246 62.300 -0.015 0.000 0.985 54 V CB -2.560 29.255 31.823 -0.013 0.000 1.085 54 V HN 0.870 nan 8.190 nan 0.000 1.240 55 N N -1.452 117.242 118.700 -0.010 0.000 3.085 55 N HA 0.271 5.012 4.740 0.002 0.000 0.270 55 N C -0.043 175.462 175.510 -0.009 0.000 1.319 55 N CA -0.150 52.895 53.050 -0.009 0.000 1.379 55 N CB 0.291 38.775 38.487 -0.006 0.000 0.903 55 N HN 0.255 nan 8.380 nan 0.000 1.080 56 K N 0.995 121.391 120.400 -0.007 0.000 2.139 56 K HA 0.469 4.790 4.320 0.002 0.000 0.243 56 K C -0.720 175.877 176.600 -0.006 0.000 0.983 56 K CA -0.258 56.025 56.287 -0.008 0.000 0.890 56 K CB 1.123 33.619 32.500 -0.008 0.000 1.090 56 K HN 0.140 nan 8.250 nan 0.000 0.445 57 T N 1.394 115.944 114.554 -0.007 0.000 2.737 57 T HA 0.161 4.513 4.350 0.002 0.000 0.296 57 T C 1.354 176.052 174.700 -0.004 0.000 0.922 57 T CA -0.375 61.722 62.100 -0.003 0.000 1.079 57 T CB 0.480 69.344 68.868 -0.007 0.000 0.892 57 T HN 0.250 nan 8.240 nan 0.000 0.514 58 V N 3.391 123.307 119.914 0.003 0.000 2.735 58 V HA 0.142 4.263 4.120 0.002 0.000 0.234 58 V C 0.880 176.976 176.094 0.004 0.000 1.121 58 V CA 0.091 62.392 62.300 0.000 0.000 1.160 58 V CB -0.028 31.797 31.823 0.003 0.000 0.908 58 V HN 0.576 nan 8.190 nan 0.000 0.495 59 V N 4.657 124.582 119.914 0.019 0.000 2.389 59 V HA 0.290 4.411 4.120 0.002 0.000 0.264 59 V C -2.024 174.095 176.094 0.041 0.000 1.049 59 V CA -1.404 60.915 62.300 0.032 0.000 0.932 59 V CB 0.680 32.537 31.823 0.056 0.000 1.011 59 V HN 0.395 nan 8.190 nan 0.000 0.475 60 P HA 0.194 nan 4.420 nan 0.000 0.276 60 P C -0.757 176.581 177.300 0.064 0.000 1.252 60 P CA -0.779 62.337 63.100 0.028 0.000 0.802 60 P CB 1.214 32.907 31.700 -0.013 0.000 1.035 61 K N 1.107 121.552 120.400 0.075 0.000 2.312 61 K HA 0.330 4.651 4.320 0.002 0.000 0.287 61 K C -1.147 175.515 176.600 0.104 0.000 1.062 61 K CA -0.425 55.928 56.287 0.111 0.000 0.934 61 K CB 0.106 32.682 32.500 0.127 0.000 1.027 61 K HN 0.195 nan 8.250 nan 0.000 0.478 62 V N 3.646 123.632 119.914 0.120 0.000 2.385 62 V HA 0.167 4.288 4.120 0.002 0.000 0.277 62 V C -0.429 175.810 176.094 0.241 0.000 1.012 62 V CA -0.792 61.597 62.300 0.149 0.000 0.832 62 V CB 0.986 32.871 31.823 0.103 0.000 1.028 62 V HN 0.790 nan 8.190 nan 0.000 0.436 63 S N 3.027 118.879 115.700 0.254 0.000 2.638 63 S HA 0.662 5.133 4.470 0.002 0.000 0.298 63 S C 1.371 176.149 174.600 0.297 0.000 1.111 63 S CA 0.280 58.643 58.200 0.271 0.000 1.027 63 S CB 1.888 65.249 63.200 0.269 0.000 1.064 63 S HN 0.841 nan 8.310 nan 0.000 0.525 64 G N 1.122 110.004 108.800 0.137 0.000 2.448 64 G HA2 -0.042 3.919 3.960 0.002 0.000 0.218 64 G HA3 -0.042 3.919 3.960 0.002 0.000 0.218 64 G C 0.311 175.118 174.900 -0.155 0.000 1.135 64 G CA 0.491 45.607 45.100 0.028 0.000 0.784 64 G HN 0.773 nan 8.290 nan 0.000 0.543 65 Y N 0.786 121.177 120.300 0.152 0.000 2.547 65 Y HA 0.351 4.902 4.550 0.003 0.000 0.325 65 Y C 1.255 177.215 175.900 0.101 0.000 1.165 65 Y CA -0.264 57.917 58.100 0.135 0.000 1.300 65 Y CB -0.123 38.464 38.460 0.211 0.000 1.126 65 Y HN 0.141 nan 8.280 nan 0.000 0.513 66 Q N -0.587 119.322 119.800 0.182 0.000 2.215 66 Q HA 0.326 4.667 4.340 0.002 0.000 0.256 66 Q C -1.165 174.909 176.000 0.124 0.000 0.972 66 Q CA -0.884 55.030 55.803 0.185 0.000 0.889 66 Q CB 1.263 30.123 28.738 0.203 0.000 1.281 66 Q HN 0.325 nan 8.270 nan 0.000 0.456 67 Y N 0.759 121.118 120.300 0.099 0.000 2.301 67 Y HA 0.304 4.855 4.550 0.002 0.000 0.325 67 Y C 0.064 175.965 175.900 0.003 0.000 1.203 67 Y CA -0.143 57.993 58.100 0.060 0.000 1.255 67 Y CB 0.943 39.422 38.460 0.032 0.000 1.232 67 Y HN 0.269 nan 8.280 nan 0.000 0.501 68 R N 2.545 123.117 120.500 0.119 0.000 2.412 68 R HA 0.359 4.700 4.340 0.002 0.000 0.304 68 R C -1.777 174.319 176.300 -0.340 0.000 1.066 68 R CA -0.676 55.289 56.100 -0.225 0.000 0.923 68 R CB 0.958 31.021 30.300 -0.395 0.000 1.156 68 R HN 0.408 nan 8.270 nan 0.000 0.513 69 V N 5.324 125.085 119.914 -0.256 0.000 2.294 69 V HA 0.380 4.501 4.120 0.002 0.000 0.272 69 V C -0.110 175.894 176.094 -0.150 0.000 1.027 69 V CA -0.626 61.616 62.300 -0.096 0.000 0.823 69 V CB 0.199 32.103 31.823 0.136 0.000 1.030 69 V HN 0.391 nan 8.190 nan 0.000 0.457 70 F N 3.205 123.166 119.950 0.019 0.000 2.420 70 F HA 0.399 4.927 4.527 0.002 0.000 0.352 70 F C 0.740 176.508 175.800 -0.054 0.000 1.108 70 F CA -0.397 57.591 58.000 -0.019 0.000 1.162 70 F CB 0.995 39.901 39.000 -0.157 0.000 1.118 70 F HN 0.285 nan 8.300 nan 0.000 0.510 71 K N 4.242 124.711 120.400 0.115 0.000 2.300 71 K HA 0.397 4.718 4.320 0.002 0.000 0.264 71 K C -1.287 175.298 176.600 -0.024 0.000 1.083 71 K CA -0.317 55.908 56.287 -0.103 0.000 0.958 71 K CB 0.596 32.980 32.500 -0.194 0.000 1.318 71 K HN 0.509 nan 8.250 nan 0.000 0.448 72 V N 5.157 125.046 119.914 -0.042 0.000 2.389 72 V HA 0.110 4.231 4.120 0.002 0.000 0.264 72 V C 0.077 176.109 176.094 -0.104 0.000 1.049 72 V CA -0.702 61.551 62.300 -0.078 0.000 0.932 72 V CB 1.151 32.860 31.823 -0.189 0.000 1.011 72 V HN 0.405 nan 8.190 nan 0.000 0.475 73 V N 7.444 127.315 119.914 -0.071 0.000 2.432 73 V HA 0.414 4.535 4.120 0.002 0.000 0.275 73 V C 0.161 176.164 176.094 -0.152 0.000 1.043 73 V CA -0.293 61.981 62.300 -0.043 0.000 0.925 73 V CB 1.301 33.128 31.823 0.007 0.000 0.985 73 V HN 0.620 nan 8.190 nan 0.000 0.466 74 L N 6.878 127.969 121.223 -0.219 0.000 2.334 74 L HA 0.608 4.949 4.340 0.002 0.000 0.270 74 L C -2.263 174.360 176.870 -0.410 0.000 1.018 74 L CA -2.007 52.548 54.840 -0.474 0.000 0.811 74 L CB 2.145 43.819 42.059 -0.642 0.000 1.271 74 L HN 0.407 nan 8.230 nan 0.000 0.443 75 P HA 0.022 nan 4.420 nan 0.000 0.280 75 P C -1.161 176.012 177.300 -0.212 0.000 1.244 75 P CA -0.325 62.515 63.100 -0.432 0.000 0.784 75 P CB 1.039 32.339 31.700 -0.667 0.000 0.913 76 D N 5.470 125.805 120.400 -0.108 0.000 2.349 76 D HA 0.003 4.644 4.640 0.002 0.000 0.266 76 D C -0.948 175.287 176.300 -0.108 0.000 1.293 76 D CA -1.794 52.169 54.000 -0.062 0.000 0.926 76 D CB 0.660 41.456 40.800 -0.006 0.000 1.090 76 D HN 0.233 nan 8.370 nan 0.000 0.502 77 P HA -0.151 nan 4.420 nan 0.000 0.220 77 P C 0.392 177.612 177.300 -0.133 0.000 1.144 77 P CA 0.667 63.549 63.100 -0.363 0.000 0.800 77 P CB 0.279 31.417 31.700 -0.937 0.000 0.772 78 N N 0.164 118.806 118.700 -0.096 0.000 2.471 78 N HA 0.001 4.742 4.740 0.002 0.000 0.205 78 N C 1.066 176.604 175.510 0.046 0.000 1.251 78 N CA 0.567 53.610 53.050 -0.012 0.000 0.843 78 N CB 0.156 38.629 38.487 -0.024 0.000 1.044 78 N HN 0.454 nan 8.380 nan 0.000 0.461 79 K N -0.892 119.552 120.400 0.073 0.000 2.826 79 K HA 0.074 4.395 4.320 0.002 0.000 0.195 79 K C 0.162 176.847 176.600 0.142 0.000 1.516 79 K CA -0.540 55.802 56.287 0.091 0.000 1.213 79 K CB 0.149 32.696 32.500 0.078 0.000 1.762 79 K HN -0.094 nan 8.250 nan 0.000 0.583 80 F N 3.195 123.126 119.950 -0.032 0.000 2.569 80 F HA -0.139 4.389 4.527 0.002 0.000 0.372 80 F C 0.224 176.030 175.800 0.009 0.000 1.053 80 F CA -0.166 57.821 58.000 -0.022 0.000 1.282 80 F CB 0.318 39.288 39.000 -0.049 0.000 0.956 80 F HN 0.142 nan 8.300 nan 0.000 0.591 81 A N 8.170 130.769 122.820 -0.368 0.000 2.341 81 A HA 0.553 4.874 4.320 0.002 0.000 0.326 81 A C -0.496 176.883 177.584 -0.341 0.000 1.402 81 A CA -0.695 51.184 52.037 -0.263 0.000 0.957 81 A CB -0.272 18.616 19.000 -0.186 0.000 1.151 81 A HN 0.725 nan 8.150 nan 0.000 0.533 82 L N 3.507 124.651 121.223 -0.131 0.000 2.456 82 L HA 0.338 4.679 4.340 0.002 0.000 0.257 82 L C -0.668 176.199 176.870 -0.005 0.000 1.162 82 L CA -1.618 53.208 54.840 -0.024 0.000 0.808 82 L CB 0.786 42.894 42.059 0.081 0.000 1.136 82 L HN 0.554 nan 8.230 nan 0.000 0.466 83 P HA -0.033 nan 4.420 nan 0.000 0.225 83 P C -0.255 177.062 177.300 0.030 0.000 1.156 83 P CA 0.776 63.893 63.100 0.027 0.000 0.787 83 P CB 0.285 32.010 31.700 0.043 0.000 0.802 84 D N -1.728 118.697 120.400 0.041 0.000 2.450 84 D HA 0.462 5.103 4.640 0.002 0.000 0.238 84 D C 0.070 176.402 176.300 0.053 0.000 1.020 84 D CA -0.797 53.229 54.000 0.042 0.000 1.010 84 D CB 1.538 42.364 40.800 0.043 0.000 1.342 84 D HN -0.363 nan 8.370 nan 0.000 0.530 85 S N -0.673 115.065 115.700 0.063 0.000 2.752 85 S HA 0.078 4.550 4.470 0.002 0.000 0.242 85 S C 0.402 175.070 174.600 0.114 0.000 0.914 85 S CA -0.295 57.963 58.200 0.096 0.000 1.427 85 S CB 0.246 63.488 63.200 0.069 0.000 1.244 85 S HN 0.361 nan 8.310 nan 0.000 0.655 86 S N 1.576 117.328 115.700 0.087 0.000 2.548 86 S HA 0.163 4.634 4.470 0.002 0.000 0.215 86 S C 1.600 176.270 174.600 0.115 0.000 0.976 86 S CA -0.143 58.103 58.200 0.077 0.000 0.908 86 S CB -0.138 63.089 63.200 0.045 0.000 0.781 86 S HN 0.555 nan 8.310 nan 0.000 0.519 87 L N 1.521 122.829 121.223 0.142 0.000 2.270 87 L HA -0.029 4.312 4.340 0.002 0.000 0.217 87 L C 0.243 177.276 176.870 0.272 0.000 1.107 87 L CA 1.168 56.085 54.840 0.129 0.000 0.772 87 L CB -0.059 42.005 42.059 0.009 0.000 0.902 87 L HN 0.502 nan 8.230 nan 0.000 0.439 88 F N -3.683 116.243 119.950 -0.039 0.000 2.944 88 F HA 0.267 4.795 4.527 0.002 0.000 0.324 88 F C -1.486 174.284 175.800 -0.049 0.000 1.151 88 F CA -1.500 56.471 58.000 -0.049 0.000 0.883 88 F CB 0.300 39.259 39.000 -0.069 0.000 1.341 88 F HN -0.310 nan 8.300 nan 0.000 0.456 89 D N 3.615 123.812 120.400 -0.338 0.000 2.411 89 D HA 0.356 4.998 4.640 0.002 0.000 0.225 89 D C -1.564 174.297 176.300 -0.731 0.000 1.156 89 D CA -2.583 51.148 54.000 -0.448 0.000 0.874 89 D CB 1.316 41.997 40.800 -0.198 0.000 1.034 89 D HN 0.292 nan 8.370 nan 0.000 0.502 90 P HA -0.095 nan 4.420 nan 0.000 0.236 90 P C 0.585 177.676 177.300 -0.348 0.000 1.172 90 P CA 0.668 63.329 63.100 -0.732 0.000 0.759 90 P CB 0.333 31.717 31.700 -0.527 0.000 0.843 91 T N -1.234 113.154 114.554 -0.278 0.000 3.031 91 T HA -0.008 4.343 4.350 0.002 0.000 0.254 91 T C 1.695 176.325 174.700 -0.116 0.000 1.060 91 T CA 1.790 63.796 62.100 -0.157 0.000 1.135 91 T CB -0.247 68.547 68.868 -0.122 0.000 0.896 91 T HN 0.324 nan 8.240 nan 0.000 0.472 92 T N -0.163 114.317 114.554 -0.124 0.000 2.985 92 T HA 0.242 4.593 4.350 0.002 0.000 0.254 92 T C 0.504 175.173 174.700 -0.051 0.000 1.021 92 T CA -0.507 61.553 62.100 -0.066 0.000 0.957 92 T CB 0.131 68.973 68.868 -0.044 0.000 1.047 92 T HN 0.475 nan 8.240 nan 0.000 0.511 93 Q N 0.095 119.851 119.800 -0.072 0.000 2.451 93 Q HA 0.737 5.078 4.340 0.002 0.000 0.281 93 Q C -1.265 174.709 176.000 -0.043 0.000 1.099 93 Q CA -1.365 54.427 55.803 -0.018 0.000 0.806 93 Q CB 2.070 30.873 28.738 0.108 0.000 1.419 93 Q HN -0.067 nan 8.270 nan 0.000 0.427 94 R N 0.693 121.064 120.500 -0.214 0.000 2.854 94 R HA 0.608 4.950 4.340 0.002 0.000 0.271 94 R C -0.851 175.201 176.300 -0.413 0.000 0.994 94 R CA -0.904 54.912 56.100 -0.473 0.000 0.945 94 R CB 1.725 31.187 30.300 -1.396 0.000 1.194 94 R HN 0.648 nan 8.270 nan 0.000 0.476 95 L N 1.254 122.224 121.223 -0.422 0.000 2.334 95 L HA 0.658 4.999 4.340 0.002 0.000 0.275 95 L C -0.395 176.275 176.870 -0.334 0.000 1.036 95 L CA -0.969 53.613 54.840 -0.430 0.000 0.807 95 L CB 1.759 43.503 42.059 -0.526 0.000 1.231 95 L HN 0.150 nan 8.230 nan 0.000 0.438 96 V N 0.289 119.991 119.914 -0.353 0.000 2.888 96 V HA 0.336 4.457 4.120 0.002 0.000 0.309 96 V C -1.216 174.678 176.094 -0.334 0.000 1.114 96 V CA -0.865 61.291 62.300 -0.240 0.000 0.940 96 V CB 2.062 33.819 31.823 -0.110 0.000 1.021 96 V HN 0.642 nan 8.190 nan 0.000 0.426 97 W N 2.057 123.271 121.300 -0.143 0.000 2.315 97 W HA 0.710 5.371 4.660 0.002 0.000 0.316 97 W C 0.264 176.735 176.519 -0.080 0.000 1.211 97 W CA -0.307 56.963 57.345 -0.126 0.000 1.201 97 W CB 1.529 30.853 29.460 -0.228 0.000 1.184 97 W HN 0.726 nan 8.180 nan 0.000 0.544 98 A N 3.189 126.199 122.820 0.317 0.000 2.331 98 A HA 0.481 4.803 4.320 0.002 0.000 0.320 98 A C -1.055 176.694 177.584 0.274 0.000 1.138 98 A CA -0.680 51.450 52.037 0.155 0.000 0.790 98 A CB 0.855 19.865 19.000 0.016 0.000 1.206 98 A HN 0.741 nan 8.150 nan 0.000 0.470 99 C N 2.424 121.833 119.300 0.181 0.000 2.566 99 C HA 0.432 4.893 4.460 0.002 0.000 0.393 99 C C 1.590 176.550 174.990 -0.049 0.000 1.309 99 C CA 0.601 59.657 59.018 0.063 0.000 1.801 99 C CB -0.905 26.887 27.740 0.086 0.000 2.493 99 C HN 0.889 nan 8.230 nan 0.000 0.575 100 T N 3.404 117.911 114.554 -0.078 0.000 3.033 100 T HA 0.356 4.707 4.350 0.002 0.000 0.248 100 T C 0.665 175.408 174.700 0.072 0.000 1.040 100 T CA 0.968 63.089 62.100 0.035 0.000 1.133 100 T CB 0.183 69.103 68.868 0.087 0.000 0.895 100 T HN 0.994 nan 8.240 nan 0.000 0.465 101 G N 0.649 109.393 108.800 -0.094 0.000 2.579 101 G HA2 0.576 4.537 3.960 0.002 0.000 0.292 101 G HA3 0.576 4.537 3.960 0.002 0.000 0.292 101 G C -2.115 172.514 174.900 -0.450 0.000 1.484 101 G CA -0.846 44.120 45.100 -0.224 0.000 0.813 101 G HN 0.440 nan 8.290 nan 0.000 0.515 102 L N -1.956 118.922 121.223 -0.575 0.000 2.491 102 L HA 1.047 5.388 4.340 0.002 0.000 0.254 102 L C -1.289 175.147 176.870 -0.723 0.000 1.048 102 L CA -1.042 53.409 54.840 -0.648 0.000 0.855 102 L CB 2.657 44.368 42.059 -0.579 0.000 1.466 102 L HN 0.704 nan 8.230 nan 0.000 0.409 103 E N 0.832 120.605 120.200 -0.712 0.000 2.287 103 E HA 0.449 4.800 4.350 0.002 0.000 0.274 103 E C -1.900 174.420 176.600 -0.468 0.000 0.896 103 E CA -0.721 55.306 56.400 -0.621 0.000 0.788 103 E CB 2.495 31.889 29.700 -0.511 0.000 1.244 103 E HN 0.571 nan 8.360 nan 0.000 0.408 104 V N 4.417 124.159 119.914 -0.287 0.000 2.299 104 V HA 0.362 4.484 4.120 0.002 0.000 0.255 104 V C 0.874 176.912 176.094 -0.095 0.000 1.100 104 V CA 0.031 62.247 62.300 -0.139 0.000 0.938 104 V CB 0.601 32.497 31.823 0.122 0.000 1.139 104 V HN 0.735 nan 8.190 nan 0.000 0.490 105 G N 5.345 114.056 108.800 -0.149 0.000 2.398 105 G HA2 0.368 4.329 3.960 0.002 0.000 0.246 105 G HA3 0.368 4.329 3.960 0.002 0.000 0.246 105 G C -0.052 174.758 174.900 -0.149 0.000 1.289 105 G CA -0.405 44.623 45.100 -0.120 0.000 0.869 105 G HN 0.515 nan 8.290 nan 0.000 0.543 106 R N 1.572 121.977 120.500 -0.159 0.000 2.483 106 R HA 0.412 4.754 4.340 0.002 0.000 0.303 106 R C 0.432 176.616 176.300 -0.193 0.000 0.987 106 R CA -0.510 55.428 56.100 -0.270 0.000 0.881 106 R CB 1.712 31.848 30.300 -0.274 0.000 1.177 106 R HN 0.658 nan 8.270 nan 0.000 0.451 107 G N 0.974 109.645 108.800 -0.216 0.000 2.531 107 G HA2 0.392 4.353 3.960 0.002 0.000 0.281 107 G HA3 0.392 4.353 3.960 0.002 0.000 0.281 107 G C -0.790 174.026 174.900 -0.139 0.000 1.382 107 G CA -0.143 44.874 45.100 -0.140 0.000 1.045 107 G HN 0.406 nan 8.290 nan 0.000 0.533 108 Q N -1.316 118.427 119.800 -0.095 0.000 3.243 108 Q HA -0.129 4.212 4.340 0.002 0.000 0.024 108 Q C -2.507 173.459 176.000 -0.057 0.000 1.715 108 Q CA 0.420 56.177 55.803 -0.077 0.000 0.237 108 Q CB -1.411 27.265 28.738 -0.103 0.000 0.590 108 Q HN 0.595 nan 8.270 nan 0.000 0.322 109 P HA 0.268 nan 4.420 nan 0.000 0.274 109 P C -0.113 177.182 177.300 -0.009 0.000 1.256 109 P CA -0.603 62.486 63.100 -0.018 0.000 0.795 109 P CB 0.555 32.249 31.700 -0.009 0.000 1.038 110 L N 0.099 121.323 121.223 0.001 0.000 2.436 110 L HA 0.632 4.974 4.340 0.002 0.000 0.265 110 L C 1.146 178.027 176.870 0.019 0.000 1.168 110 L CA 1.137 55.984 54.840 0.013 0.000 0.815 110 L CB 0.110 42.180 42.059 0.019 0.000 1.109 110 L HN 0.828 nan 8.230 nan 0.000 0.462 111 G N 0.961 109.777 108.800 0.026 0.000 2.338 111 G HA2 0.507 4.468 3.960 0.002 0.000 0.295 111 G HA3 0.507 4.468 3.960 0.002 0.000 0.295 111 G C -1.665 173.257 174.900 0.036 0.000 1.461 111 G CA -0.109 45.009 45.100 0.030 0.000 0.817 111 G HN 0.704 nan 8.290 nan 0.000 0.556 112 V N -1.612 118.327 119.914 0.043 0.000 2.881 112 V HA 1.011 5.132 4.120 0.002 0.000 0.316 112 V C 0.502 176.627 176.094 0.053 0.000 1.070 112 V CA -0.234 62.106 62.300 0.067 0.000 0.976 112 V CB 1.720 33.595 31.823 0.087 0.000 1.038 112 V HN 1.811 nan 8.190 nan 0.000 0.446 113 G N 1.602 110.468 108.800 0.110 0.000 2.417 113 G HA2 0.589 4.550 3.960 0.002 0.000 0.320 113 G HA3 0.589 4.550 3.960 0.002 0.000 0.320 113 G C -0.794 174.129 174.900 0.037 0.000 1.204 113 G CA -0.652 44.492 45.100 0.072 0.000 0.923 113 G HN 0.969 nan 8.290 nan 0.000 0.466 114 V N 1.785 121.690 119.914 -0.015 0.000 2.546 114 V HA 0.540 4.661 4.120 0.002 0.000 0.284 114 V C 0.364 176.421 176.094 -0.062 0.000 1.050 114 V CA -0.295 61.965 62.300 -0.067 0.000 0.981 114 V CB 1.101 32.912 31.823 -0.020 0.000 0.990 114 V HN 0.726 nan 8.190 nan 0.000 0.474 115 S N 1.957 117.480 115.700 -0.295 0.000 2.599 115 S HA 0.959 5.431 4.470 0.002 0.000 0.294 115 S C 0.221 174.591 174.600 -0.383 0.000 1.094 115 S CA -0.132 57.809 58.200 -0.432 0.000 0.931 115 S CB 2.140 64.868 63.200 -0.787 0.000 1.093 115 S HN 1.213 nan 8.310 nan 0.000 0.488 116 G N 0.365 108.891 108.800 -0.456 0.000 2.634 116 G HA2 0.594 4.555 3.960 0.002 0.000 0.309 116 G HA3 0.594 4.555 3.960 0.002 0.000 0.309 116 G C -2.188 172.591 174.900 -0.202 0.000 1.299 116 G CA -0.387 44.567 45.100 -0.244 0.000 0.798 116 G HN 0.663 nan 8.290 nan 0.000 0.490 117 H N -0.383 118.578 119.070 -0.182 0.000 3.137 117 H HA 0.371 4.928 4.556 0.002 0.000 0.336 117 H C -2.345 172.928 175.328 -0.092 0.000 1.055 117 H CA -1.199 54.765 56.048 -0.140 0.000 1.349 117 H CB 2.771 32.449 29.762 -0.141 0.000 1.939 117 H HN 0.142 nan 8.280 nan 0.000 0.487 118 P HA -0.002 nan 4.420 nan 0.000 0.218 118 P C 0.315 177.675 177.300 0.101 0.000 1.149 118 P CA 1.084 64.270 63.100 0.144 0.000 0.817 118 P CB 0.483 32.248 31.700 0.108 0.000 0.785 119 L N -1.016 120.291 121.223 0.141 0.000 2.732 119 L HA 0.299 4.640 4.340 0.002 0.000 0.246 119 L C -0.226 176.331 176.870 -0.522 0.000 1.407 119 L CA -0.915 53.834 54.840 -0.151 0.000 0.861 119 L CB 0.469 42.488 42.059 -0.068 0.000 1.161 119 L HN -0.076 nan 8.230 nan 0.000 0.510 120 L N 1.137 122.108 121.223 -0.419 0.000 2.380 120 L HA 0.240 4.581 4.340 0.002 0.000 0.273 120 L C 0.949 177.656 176.870 -0.271 0.000 1.138 120 L CA 0.392 54.979 54.840 -0.422 0.000 0.832 120 L CB 0.651 42.572 42.059 -0.230 0.000 1.124 120 L HN 0.242 nan 8.230 nan 0.000 0.454 121 N N 4.641 123.204 118.700 -0.229 0.000 3.103 121 N HA -0.019 4.722 4.740 0.002 0.000 0.305 121 N C -0.800 174.655 175.510 -0.093 0.000 1.232 121 N CA 0.165 53.134 53.050 -0.135 0.000 1.190 121 N CB -0.260 38.166 38.487 -0.102 0.000 1.461 121 N HN 0.461 nan 8.380 nan 0.000 0.538 122 K N 3.121 123.430 120.400 -0.151 0.000 2.414 122 K HA 0.013 4.335 4.320 0.002 0.000 0.251 122 K C -0.030 176.467 176.600 -0.171 0.000 1.037 122 K CA -0.548 55.592 56.287 -0.245 0.000 0.980 122 K CB 0.245 32.389 32.500 -0.593 0.000 1.280 122 K HN 0.235 nan 8.250 nan 0.000 0.451 123 Y N 3.086 123.287 120.300 -0.165 0.000 2.277 123 Y HA 0.012 4.566 4.550 0.006 0.000 0.258 123 Y C 0.376 176.204 175.900 -0.119 0.000 1.056 123 Y CA 1.294 59.319 58.100 -0.124 0.000 1.057 123 Y CB 0.142 38.557 38.460 -0.075 0.000 1.018 123 Y HN 0.502 nan 8.280 nan 0.000 0.471 124 D N 0.503 120.726 120.400 -0.294 0.000 2.248 124 D HA 0.096 4.737 4.640 0.002 0.000 0.246 124 D C -1.515 174.776 176.300 -0.014 0.000 1.027 124 D CA -0.434 53.369 54.000 -0.328 0.000 0.853 124 D CB 1.290 41.867 40.800 -0.371 0.000 1.243 124 D HN 0.276 nan 8.370 nan 0.000 0.462 125 D N 1.995 122.400 120.400 0.008 0.000 2.339 125 D HA -0.002 4.639 4.640 0.002 0.000 0.256 125 D C 1.105 177.526 176.300 0.202 0.000 1.214 125 D CA -0.330 53.802 54.000 0.221 0.000 0.877 125 D CB 1.032 41.938 40.800 0.176 0.000 1.111 125 D HN 0.124 nan 8.370 nan 0.000 0.478 126 V N 1.478 121.562 119.914 0.284 0.000 3.650 126 V HA 0.112 4.233 4.120 0.002 0.000 0.271 126 V C 1.772 177.944 176.094 0.130 0.000 1.281 126 V CA 0.755 63.169 62.300 0.190 0.000 1.120 126 V CB -0.397 31.546 31.823 0.201 0.000 0.856 126 V HN 0.588 nan 8.190 nan 0.000 0.443 127 E N 1.587 121.926 120.200 0.231 0.000 2.058 127 E HA -0.220 4.131 4.350 0.002 0.000 0.194 127 E C 0.511 177.174 176.600 0.104 0.000 0.997 127 E CA 1.541 58.069 56.400 0.212 0.000 0.801 127 E CB 0.125 30.048 29.700 0.372 0.000 0.746 127 E HN 0.650 nan 8.360 nan 0.000 0.450 128 N N -0.192 118.577 118.700 0.115 0.000 2.747 128 N HA 0.092 4.833 4.740 0.002 0.000 0.262 128 N C -2.028 173.525 175.510 0.071 0.000 1.261 128 N CA -0.106 52.990 53.050 0.076 0.000 0.809 128 N CB 1.686 40.218 38.487 0.076 0.000 1.450 128 N HN 0.119 nan 8.380 nan 0.000 0.560 129 S N -0.242 115.492 115.700 0.058 0.000 2.513 129 S HA 0.780 5.251 4.470 0.002 0.000 0.299 129 S C 1.068 175.693 174.600 0.042 0.000 1.087 129 S CA -0.373 57.853 58.200 0.042 0.000 1.012 129 S CB 1.883 65.102 63.200 0.032 0.000 1.044 129 S HN 0.333 nan 8.310 nan 0.000 0.485 130 G N 2.044 110.863 108.800 0.032 0.000 2.707 130 G HA2 0.411 4.372 3.960 0.002 0.000 0.192 130 G HA3 0.411 4.372 3.960 0.002 0.000 0.192 130 G C 0.604 175.540 174.900 0.060 0.000 1.471 130 G CA 0.173 45.296 45.100 0.039 0.000 0.865 130 G HN 1.148 nan 8.290 nan 0.000 0.529 131 G N -2.460 106.377 108.800 0.062 0.000 2.511 131 G HA2 0.421 4.382 3.960 0.002 0.000 0.316 131 G HA3 0.421 4.382 3.960 0.002 0.000 0.316 131 G C -1.214 173.766 174.900 0.134 0.000 1.210 131 G CA -0.765 44.398 45.100 0.105 0.000 0.969 131 G HN 0.258 nan 8.290 nan 0.000 0.492 132 Y N 1.718 122.035 120.300 0.029 0.000 2.601 132 Y HA 0.283 4.833 4.550 0.001 0.000 0.350 132 Y C 1.545 177.469 175.900 0.039 0.000 1.230 132 Y CA 0.299 58.423 58.100 0.040 0.000 1.733 132 Y CB -0.395 38.088 38.460 0.039 0.000 1.497 132 Y HN 0.587 nan 8.280 nan 0.000 0.472 133 G N 2.210 110.995 108.800 -0.025 0.000 2.597 133 G HA2 0.226 4.187 3.960 0.002 0.000 0.283 133 G HA3 0.226 4.187 3.960 0.002 0.000 0.283 133 G C 0.797 175.709 174.900 0.021 0.000 1.319 133 G CA -0.213 44.882 45.100 -0.008 0.000 1.054 133 G HN 0.797 nan 8.290 nan 0.000 0.583 134 G N -1.403 107.421 108.800 0.040 0.000 2.486 134 G HA2 0.355 4.317 3.960 0.002 0.000 0.272 134 G HA3 0.355 4.317 3.960 0.002 0.000 0.272 134 G C -0.117 174.832 174.900 0.082 0.000 1.426 134 G CA -0.642 44.495 45.100 0.062 0.000 1.058 134 G HN 0.700 nan 8.290 nan 0.000 0.531 135 N N 0.687 119.429 118.700 0.070 0.000 2.362 135 N HA 0.422 5.163 4.740 0.002 0.000 0.298 135 N C -2.436 173.086 175.510 0.020 0.000 1.048 135 N CA -1.024 52.049 53.050 0.038 0.000 0.858 135 N CB 1.998 40.485 38.487 -0.001 0.000 1.218 135 N HN 0.359 nan 8.380 nan 0.000 0.488 136 P HA 0.068 nan 4.420 nan 0.000 0.267 136 P C 0.101 177.338 177.300 -0.106 0.000 1.200 136 P CA -0.174 62.837 63.100 -0.148 0.000 0.772 136 P CB 1.048 32.342 31.700 -0.678 0.000 0.855 137 G N 2.358 111.129 108.800 -0.048 0.000 3.199 137 G HA2 0.146 4.107 3.960 0.002 0.000 0.184 137 G HA3 0.146 4.107 3.960 0.002 0.000 0.184 137 G C -0.443 174.422 174.900 -0.058 0.000 1.974 137 G CA -0.187 44.887 45.100 -0.042 0.000 0.885 137 G HN 0.641 nan 8.290 nan 0.000 0.575 138 Q N 0.283 120.059 119.800 -0.040 0.000 2.321 138 Q HA 0.388 4.729 4.340 0.002 0.000 0.270 138 Q C -1.641 174.337 176.000 -0.036 0.000 1.032 138 Q CA -0.704 55.073 55.803 -0.043 0.000 0.784 138 Q CB 2.487 31.205 28.738 -0.034 0.000 1.264 138 Q HN 0.496 nan 8.270 nan 0.000 0.448 139 D N 2.106 122.480 120.400 -0.044 0.000 4.621 139 D HA -0.137 4.504 4.640 0.002 0.000 0.241 139 D C -0.909 175.378 176.300 -0.023 0.000 1.065 139 D CA 0.628 54.605 54.000 -0.038 0.000 1.247 139 D CB -0.429 40.352 40.800 -0.032 0.000 0.793 139 D HN 0.800 nan 8.370 nan 0.000 0.391 140 N N 1.715 120.406 118.700 -0.015 0.000 2.197 140 N HA 0.116 4.858 4.740 0.002 0.000 0.228 140 N C -0.026 175.477 175.510 -0.012 0.000 1.212 140 N CA -0.421 52.643 53.050 0.023 0.000 0.883 140 N CB 0.503 39.072 38.487 0.137 0.000 1.107 140 N HN 0.251 nan 8.380 nan 0.000 0.519 141 R N 0.786 121.256 120.500 -0.050 0.000 2.619 141 R HA 0.170 4.512 4.340 0.002 0.000 0.268 141 R C 0.032 176.276 176.300 -0.092 0.000 0.990 141 R CA 0.274 56.318 56.100 -0.093 0.000 1.092 141 R CB 0.284 30.513 30.300 -0.118 0.000 0.935 141 R HN -0.014 nan 8.270 nan 0.000 0.415 142 V N -1.093 118.746 119.914 -0.124 0.000 3.078 142 V HA 0.322 4.443 4.120 0.002 0.000 0.311 142 V C -0.365 175.667 176.094 -0.103 0.000 1.138 142 V CA -1.203 61.031 62.300 -0.110 0.000 1.007 142 V CB 2.112 33.852 31.823 -0.138 0.000 1.045 142 V HN 0.825 nan 8.190 nan 0.000 0.432 143 N N 1.126 119.785 118.700 -0.068 0.000 2.431 143 N HA 0.470 5.211 4.740 0.002 0.000 0.265 143 N C -0.832 174.644 175.510 -0.058 0.000 1.184 143 N CA -0.168 52.858 53.050 -0.041 0.000 0.943 143 N CB 0.780 39.254 38.487 -0.022 0.000 1.080 143 N HN 0.649 nan 8.380 nan 0.000 0.477 144 V N 1.547 121.433 119.914 -0.047 0.000 2.823 144 V HA 0.768 4.890 4.120 0.002 0.000 0.312 144 V C 0.470 176.550 176.094 -0.022 0.000 1.072 144 V CA -0.813 61.465 62.300 -0.038 0.000 0.937 144 V CB 1.945 33.746 31.823 -0.036 0.000 1.013 144 V HN 0.738 nan 8.190 nan 0.000 0.430 145 G N 4.131 112.922 108.800 -0.015 0.000 2.731 145 G HA2 0.764 4.725 3.960 0.002 0.000 0.298 145 G HA3 0.764 4.725 3.960 0.002 0.000 0.298 145 G C -1.095 173.784 174.900 -0.033 0.000 1.424 145 G CA -0.529 44.545 45.100 -0.044 0.000 1.029 145 G HN 0.716 nan 8.290 nan 0.000 0.518 146 M N 0.791 120.339 119.600 -0.087 0.000 2.924 146 M HA 0.612 5.094 4.480 0.002 0.000 0.271 146 M C -2.195 173.997 176.300 -0.180 0.000 1.280 146 M CA -0.872 54.377 55.300 -0.084 0.000 0.813 146 M CB 2.002 34.580 32.600 -0.038 0.000 1.658 146 M HN 0.515 nan 8.290 nan 0.000 0.467 147 D N 0.780 121.097 120.400 -0.139 0.000 2.256 147 D HA 0.423 5.064 4.640 0.002 0.000 0.246 147 D C -1.073 175.175 176.300 -0.086 0.000 1.042 147 D CA -0.219 53.694 54.000 -0.146 0.000 0.841 147 D CB 1.279 42.061 40.800 -0.030 0.000 1.223 147 D HN 0.670 nan 8.370 nan 0.000 0.470 148 Y N 0.302 120.487 120.300 -0.191 0.000 2.220 148 Y HA 0.033 4.584 4.550 0.002 0.000 0.347 148 Y C 1.556 177.415 175.900 -0.067 0.000 1.311 148 Y CA -0.947 56.995 58.100 -0.264 0.000 1.593 148 Y CB 0.905 38.905 38.460 -0.766 0.000 1.419 148 Y HN 0.285 nan 8.280 nan 0.000 0.614 149 K N 2.049 122.525 120.400 0.127 0.000 2.368 149 K HA 0.008 4.329 4.320 0.002 0.000 0.282 149 K C -0.477 176.276 176.600 0.255 0.000 1.035 149 K CA -0.405 55.953 56.287 0.118 0.000 0.973 149 K CB 0.649 33.175 32.500 0.044 0.000 0.957 149 K HN 0.622 nan 8.250 nan 0.000 0.474 150 Q N 2.689 122.617 119.800 0.213 0.000 2.332 150 Q HA 0.101 4.443 4.340 0.002 0.000 0.263 150 Q C -1.188 174.919 176.000 0.177 0.000 0.979 150 Q CA 0.250 56.180 55.803 0.211 0.000 0.885 150 Q CB 0.919 29.751 28.738 0.157 0.000 1.218 150 Q HN 0.721 nan 8.270 nan 0.000 0.405 151 T N 4.357 119.009 114.554 0.164 0.000 3.105 151 T HA 0.312 4.664 4.350 0.002 0.000 0.321 151 T C -1.379 173.405 174.700 0.140 0.000 1.135 151 T CA -0.717 61.473 62.100 0.150 0.000 1.053 151 T CB 1.499 70.464 68.868 0.161 0.000 1.133 151 T HN 0.587 nan 8.240 nan 0.000 0.463 152 Q N 2.295 122.178 119.800 0.139 0.000 2.304 152 Q HA 0.761 5.102 4.340 0.002 0.000 0.270 152 Q C -1.294 174.789 176.000 0.139 0.000 1.035 152 Q CA -1.065 54.840 55.803 0.169 0.000 0.781 152 Q CB 2.765 31.542 28.738 0.065 0.000 1.261 152 Q HN 0.641 nan 8.270 nan 0.000 0.444 153 L N -0.410 120.956 121.223 0.239 0.000 2.622 153 L HA 0.928 5.269 4.340 0.002 0.000 0.258 153 L C -1.794 175.269 176.870 0.322 0.000 0.996 153 L CA -0.658 54.306 54.840 0.207 0.000 0.858 153 L CB 2.245 44.430 42.059 0.210 0.000 1.449 153 L HN 0.761 nan 8.230 nan 0.000 0.411 154 C N 4.280 123.734 119.300 0.256 0.000 3.046 154 C HA 0.884 5.345 4.460 0.002 0.000 0.388 154 C C -1.297 173.859 174.990 0.277 0.000 1.041 154 C CA -0.419 58.802 59.018 0.338 0.000 1.241 154 C CB 1.169 29.171 27.740 0.437 0.000 1.638 154 C HN 1.207 nan 8.230 nan 0.000 0.539 155 M N 5.358 125.134 119.600 0.293 0.000 2.277 155 M HA 0.711 5.193 4.480 0.002 0.000 0.282 155 M C -1.592 174.853 176.300 0.242 0.000 1.074 155 M CA -0.525 54.945 55.300 0.284 0.000 0.954 155 M CB 1.429 34.161 32.600 0.221 0.000 1.672 155 M HN 0.318 nan 8.290 nan 0.000 0.471 156 V N 1.886 121.976 119.914 0.292 0.000 2.713 156 V HA 1.040 5.161 4.120 0.002 0.000 0.307 156 V C 0.504 176.456 176.094 -0.237 0.000 1.052 156 V CA 0.035 62.443 62.300 0.181 0.000 0.967 156 V CB 1.647 33.703 31.823 0.388 0.000 1.019 156 V HN 1.111 nan 8.190 nan 0.000 0.459 157 G N 0.251 108.821 108.800 -0.384 0.000 2.506 157 G HA2 0.385 4.346 3.960 0.002 0.000 0.292 157 G HA3 0.385 4.346 3.960 0.002 0.000 0.292 157 G C -0.262 174.466 174.900 -0.287 0.000 1.425 157 G CA 0.112 44.720 45.100 -0.820 0.000 0.788 157 G HN 1.089 nan 8.290 nan 0.000 0.490 158 C N -0.746 118.473 119.300 -0.135 0.000 2.778 158 C HA 0.796 5.257 4.460 0.002 0.000 0.294 158 C C 0.889 175.936 174.990 0.095 0.000 1.331 158 C CA -0.013 59.076 59.018 0.119 0.000 1.741 158 C CB -1.477 26.442 27.740 0.298 0.000 2.106 158 C HN 1.543 nan 8.230 nan 0.000 0.603 159 A N 1.225 124.039 122.820 -0.010 0.000 2.549 159 A HA 0.871 5.192 4.320 0.002 0.000 0.297 159 A C -2.958 174.551 177.584 -0.126 0.000 1.061 159 A CA -1.159 50.875 52.037 -0.005 0.000 0.690 159 A CB 0.991 20.028 19.000 0.063 0.000 1.287 159 A HN 0.176 nan 8.150 nan 0.000 0.402 160 P HA 0.213 nan 4.420 nan 0.000 0.267 160 P C -2.620 174.583 177.300 -0.161 0.000 1.200 160 P CA -0.548 62.388 63.100 -0.273 0.000 0.772 160 P CB -0.051 31.395 31.700 -0.424 0.000 0.855 161 P HA 0.207 nan 4.420 nan 0.000 0.272 161 P C -0.526 176.682 177.300 -0.153 0.000 1.230 161 P CA 0.037 63.054 63.100 -0.138 0.000 0.788 161 P CB 0.860 32.480 31.700 -0.134 0.000 0.949 162 L N 0.793 121.916 121.223 -0.168 0.000 2.329 162 L HA 0.689 5.030 4.340 0.002 0.000 0.279 162 L C 0.921 177.668 176.870 -0.205 0.000 1.014 162 L CA -0.434 54.313 54.840 -0.156 0.000 0.814 162 L CB 1.911 43.901 42.059 -0.115 0.000 1.257 162 L HN 0.524 nan 8.230 nan 0.000 0.424 163 G N 1.538 110.239 108.800 -0.166 0.000 2.714 163 G HA2 0.744 4.706 3.960 0.002 0.000 0.292 163 G HA3 0.744 4.706 3.960 0.002 0.000 0.292 163 G C -1.577 173.281 174.900 -0.070 0.000 1.308 163 G CA -0.372 44.640 45.100 -0.147 0.000 0.964 163 G HN 0.644 nan 8.290 nan 0.000 0.484 164 E N -0.622 119.573 120.200 -0.008 0.000 2.340 164 E HA 0.639 4.990 4.350 0.002 0.000 0.273 164 E C -1.337 175.291 176.600 0.046 0.000 0.891 164 E CA -1.050 55.315 56.400 -0.059 0.000 0.757 164 E CB 2.446 32.080 29.700 -0.109 0.000 1.231 164 E HN 0.786 nan 8.360 nan 0.000 0.439 165 H N 0.100 119.055 119.070 -0.193 0.000 3.003 165 H HA 0.307 4.864 4.556 0.002 0.000 0.327 165 H C -1.865 173.297 175.328 -0.278 0.000 1.353 165 H CA -1.199 54.767 56.048 -0.137 0.000 1.142 165 H CB 0.433 30.169 29.762 -0.044 0.000 1.864 165 H HN 0.627 nan 8.280 nan 0.000 0.529 166 W N 1.042 122.340 121.300 -0.004 0.000 2.361 166 W HA 0.605 5.266 4.660 0.003 0.000 0.309 166 W C 0.514 177.022 176.519 -0.018 0.000 1.122 166 W CA -0.041 57.260 57.345 -0.073 0.000 1.208 166 W CB 1.915 31.344 29.460 -0.050 0.000 1.246 166 W HN 0.865 nan 8.180 nan 0.000 0.490 167 G N 1.876 110.742 108.800 0.110 0.000 2.685 167 G HA2 0.419 4.381 3.960 0.002 0.000 0.298 167 G HA3 0.419 4.381 3.960 0.002 0.000 0.298 167 G C -1.404 173.556 174.900 0.100 0.000 1.277 167 G CA -1.166 44.000 45.100 0.110 0.000 0.986 167 G HN 0.291 nan 8.290 nan 0.000 0.487 168 K N 0.323 120.767 120.400 0.074 0.000 2.383 168 K HA 0.349 4.671 4.320 0.002 0.000 0.286 168 K C 0.914 177.543 176.600 0.048 0.000 1.051 168 K CA -0.055 56.267 56.287 0.060 0.000 0.974 168 K CB 0.134 32.661 32.500 0.045 0.000 0.968 168 K HN 0.508 nan 8.250 nan 0.000 0.475 169 G N 2.154 110.985 108.800 0.053 0.000 2.516 169 G HA2 0.135 4.097 3.960 0.002 0.000 0.276 169 G HA3 0.135 4.097 3.960 0.002 0.000 0.276 169 G C -0.813 174.103 174.900 0.027 0.000 1.390 169 G CA -0.419 44.705 45.100 0.040 0.000 1.050 169 G HN 0.578 nan 8.290 nan 0.000 0.519 170 T N 0.923 115.490 114.554 0.021 0.000 2.791 170 T HA 0.378 4.729 4.350 0.002 0.000 0.288 170 T C 0.007 174.716 174.700 0.016 0.000 0.999 170 T CA -0.397 61.712 62.100 0.016 0.000 0.952 170 T CB 1.294 70.168 68.868 0.010 0.000 0.938 170 T HN 0.618 nan 8.240 nan 0.000 0.444 171 Q N 2.226 122.034 119.800 0.014 0.000 2.332 171 Q HA 0.460 4.801 4.340 0.002 0.000 0.263 171 Q C 0.218 176.225 176.000 0.010 0.000 0.979 171 Q CA -0.625 55.185 55.803 0.013 0.000 0.885 171 Q CB 0.412 29.157 28.738 0.011 0.000 1.218 171 Q HN 0.636 nan 8.270 nan 0.000 0.405 172 S N 2.160 117.865 115.700 0.010 0.000 2.596 172 S HA 0.132 4.603 4.470 0.002 0.000 0.262 172 S C 0.332 174.936 174.600 0.006 0.000 1.218 172 S CA -0.796 57.408 58.200 0.008 0.000 0.998 172 S CB 0.346 63.551 63.200 0.008 0.000 1.060 172 S HN 0.630 nan 8.310 nan 0.000 0.552 173 S N 1.522 117.225 115.700 0.005 0.000 3.870 173 S HA 0.168 4.640 4.470 0.002 0.000 0.198 173 S C 0.130 174.733 174.600 0.004 0.000 1.336 173 S CA -0.291 57.911 58.200 0.004 0.000 1.049 173 S CB -1.588 61.614 63.200 0.004 0.000 1.412 173 S HN 0.556 nan 8.310 nan 0.000 0.448 174 N N 0.271 118.974 118.700 0.005 0.000 2.525 174 N HA 0.254 4.995 4.740 0.002 0.000 0.288 174 N C -0.521 174.991 175.510 0.004 0.000 1.242 174 N CA -0.765 52.288 53.050 0.004 0.000 0.905 174 N CB 0.832 39.322 38.487 0.005 0.000 1.258 174 N HN 0.076 nan 8.380 nan 0.000 0.551 175 T N 0.957 115.513 114.554 0.003 0.000 2.723 175 T HA -0.138 4.213 4.350 0.002 0.000 0.260 175 T C 0.413 175.114 174.700 0.002 0.000 1.019 175 T CA 0.550 62.651 62.100 0.002 0.000 1.155 175 T CB 0.021 68.890 68.868 0.002 0.000 1.024 175 T HN 0.404 nan 8.240 nan 0.000 0.491 176 S N 2.782 118.483 115.700 0.002 0.000 2.737 176 S HA 0.040 4.511 4.470 0.002 0.000 0.315 176 S C 0.882 175.483 174.600 0.002 0.000 1.236 176 S CA -0.802 57.399 58.200 0.002 0.000 1.093 176 S CB -0.321 62.879 63.200 0.001 0.000 0.832 176 S HN 0.747 nan 8.310 nan 0.000 0.507 177 V N 5.862 125.778 119.914 0.003 0.000 2.399 177 V HA 0.197 4.319 4.120 0.002 0.000 0.245 177 V C 0.525 176.620 176.094 0.001 0.000 1.089 177 V CA -0.642 61.659 62.300 0.002 0.000 1.196 177 V CB -0.574 31.251 31.823 0.004 0.000 1.221 177 V HN 0.763 nan 8.190 nan 0.000 0.482 178 Q N 3.756 123.556 119.800 -0.000 0.000 2.304 178 Q HA -0.006 4.336 4.340 0.002 0.000 0.315 178 Q C 0.429 176.428 176.000 -0.002 0.000 1.075 178 Q CA 0.725 56.527 55.803 -0.001 0.000 0.988 178 Q CB -0.124 28.612 28.738 -0.003 0.000 1.146 178 Q HN 0.920 nan 8.270 nan 0.000 0.383 179 N N 0.545 119.244 118.700 -0.002 0.000 2.294 179 N HA 0.024 4.766 4.740 0.002 0.000 0.263 179 N C 0.941 176.449 175.510 -0.004 0.000 1.281 179 N CA 0.772 53.821 53.050 -0.002 0.000 0.846 179 N CB 0.171 38.656 38.487 -0.003 0.000 1.061 179 N HN 0.824 nan 8.380 nan 0.000 0.478 180 G N 1.462 110.261 108.800 -0.003 0.000 2.195 180 G HA2 -0.225 3.737 3.960 0.002 0.000 0.224 180 G HA3 -0.225 3.737 3.960 0.002 0.000 0.224 180 G C -0.244 174.653 174.900 -0.004 0.000 0.990 180 G CA -0.430 44.667 45.100 -0.005 0.000 0.639 180 G HN 0.581 nan 8.290 nan 0.000 0.514 181 D N 0.306 120.704 120.400 -0.002 0.000 2.382 181 D HA 0.301 4.942 4.640 0.002 0.000 0.240 181 D C 1.142 177.441 176.300 -0.001 0.000 1.146 181 D CA 0.213 54.212 54.000 -0.002 0.000 0.897 181 D CB 1.220 42.019 40.800 -0.001 0.000 1.197 181 D HN 0.364 nan 8.370 nan 0.000 0.432 182 C N 4.614 123.913 119.300 -0.003 0.000 2.638 182 C HA 0.139 4.600 4.460 0.002 0.000 0.410 182 C C -1.540 173.452 174.990 0.003 0.000 1.404 182 C CA -1.302 57.715 59.018 -0.002 0.000 1.651 182 C CB -0.799 26.936 27.740 -0.008 0.000 2.495 182 C HN 0.426 nan 8.230 nan 0.000 0.606 183 P HA 0.254 nan 4.420 nan 0.000 0.270 183 P C -2.723 174.588 177.300 0.018 0.000 1.223 183 P CA -0.820 62.289 63.100 0.015 0.000 0.785 183 P CB 0.045 31.758 31.700 0.022 0.000 0.923 184 P HA 0.209 nan 4.420 nan 0.000 0.293 184 P C -0.408 176.933 177.300 0.067 0.000 1.300 184 P CA -0.297 62.825 63.100 0.037 0.000 0.792 184 P CB 0.745 32.466 31.700 0.035 0.000 0.925 185 L N 3.052 124.326 121.223 0.084 0.000 2.380 185 L HA 0.345 4.686 4.340 0.002 0.000 0.273 185 L C 0.848 177.903 176.870 0.309 0.000 1.138 185 L CA 0.403 55.359 54.840 0.194 0.000 0.832 185 L CB 0.236 42.346 42.059 0.084 0.000 1.124 185 L HN 0.595 nan 8.230 nan 0.000 0.454 186 E N 2.768 123.171 120.200 0.339 0.000 2.275 186 E HA 0.255 4.606 4.350 0.002 0.000 0.270 186 E C -1.485 175.022 176.600 -0.155 0.000 0.882 186 E CA -0.890 55.589 56.400 0.131 0.000 0.758 186 E CB 2.263 31.977 29.700 0.024 0.000 1.195 186 E HN 0.353 nan 8.360 nan 0.000 0.419 187 L N 5.856 126.789 121.223 -0.483 0.000 2.363 187 L HA 0.312 4.653 4.340 0.002 0.000 0.286 187 L C -1.198 175.342 176.870 -0.550 0.000 1.106 187 L CA -0.002 54.283 54.840 -0.924 0.000 0.859 187 L CB 0.104 41.611 42.059 -0.919 0.000 1.223 187 L HN 0.499 nan 8.230 nan 0.000 0.446 188 I N 4.200 124.401 120.570 -0.614 0.000 2.365 188 I HA 0.310 4.481 4.170 0.002 0.000 0.291 188 I C 0.598 176.456 176.117 -0.433 0.000 1.004 188 I CA 0.277 61.280 61.300 -0.495 0.000 1.311 188 I CB 1.476 39.126 38.000 -0.584 0.000 1.401 188 I HN 0.519 nan 8.210 nan 0.000 0.491 189 T N 5.387 119.796 114.554 -0.241 0.000 2.829 189 T HA 0.726 5.077 4.350 0.002 0.000 0.282 189 T C -0.178 174.474 174.700 -0.081 0.000 0.990 189 T CA -0.583 61.425 62.100 -0.153 0.000 1.028 189 T CB 1.047 69.845 68.868 -0.117 0.000 0.951 189 T HN 0.753 nan 8.240 nan 0.000 0.460 190 S N 0.883 116.554 115.700 -0.048 0.000 2.643 190 S HA 0.609 5.080 4.470 0.002 0.000 0.270 190 S C -1.112 173.454 174.600 -0.056 0.000 1.166 190 S CA -0.905 57.282 58.200 -0.021 0.000 0.815 190 S CB 0.848 64.070 63.200 0.037 0.000 1.139 190 S HN 0.379 nan 8.310 nan 0.000 0.472 191 V N 2.114 121.992 119.914 -0.060 0.000 2.389 191 V HA 0.319 4.440 4.120 0.002 0.000 0.264 191 V C 0.065 176.071 176.094 -0.147 0.000 1.049 191 V CA -0.503 61.738 62.300 -0.099 0.000 0.932 191 V CB 0.235 32.003 31.823 -0.092 0.000 1.011 191 V HN 0.732 nan 8.190 nan 0.000 0.475 192 I N 5.952 126.402 120.570 -0.201 0.000 2.664 192 I HA 0.037 4.208 4.170 0.002 0.000 0.284 192 I C 0.702 176.681 176.117 -0.230 0.000 1.154 192 I CA 0.575 61.682 61.300 -0.321 0.000 1.402 192 I CB 0.035 37.721 38.000 -0.524 0.000 1.395 192 I HN 0.667 nan 8.210 nan 0.000 0.545 193 Q N 4.213 123.865 119.800 -0.246 0.000 2.204 193 Q HA 0.249 4.591 4.340 0.002 0.000 0.254 193 Q C -0.540 175.366 176.000 -0.156 0.000 0.981 193 Q CA -0.958 54.690 55.803 -0.257 0.000 0.897 193 Q CB 1.536 30.059 28.738 -0.359 0.000 1.273 193 Q HN 0.494 nan 8.270 nan 0.000 0.464 194 D N -0.555 119.771 120.400 -0.124 0.000 2.458 194 D HA 0.202 4.843 4.640 0.002 0.000 0.243 194 D C 0.698 176.983 176.300 -0.025 0.000 1.146 194 D CA 1.850 55.827 54.000 -0.037 0.000 0.877 194 D CB 0.243 41.031 40.800 -0.020 0.000 1.176 194 D HN 0.675 nan 8.370 nan 0.000 0.461 195 G N 2.661 111.495 108.800 0.056 0.000 2.157 195 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 195 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 195 G C 0.081 175.041 174.900 0.099 0.000 0.979 195 G CA 0.088 45.231 45.100 0.072 0.000 0.650 195 G HN 0.620 nan 8.290 nan 0.000 0.529 196 D N 0.208 120.684 120.400 0.126 0.000 2.354 196 D HA 0.608 5.249 4.640 0.002 0.000 0.247 196 D C 1.046 177.538 176.300 0.321 0.000 1.138 196 D CA -0.052 54.033 54.000 0.142 0.000 0.958 196 D CB 0.383 41.178 40.800 -0.008 0.000 1.144 196 D HN 0.007 nan 8.370 nan 0.000 0.458 197 M N 0.937 120.704 119.600 0.279 0.000 2.264 197 M HA 0.296 4.777 4.480 0.002 0.000 0.352 197 M C -0.436 176.084 176.300 0.366 0.000 1.173 197 M CA -0.837 54.639 55.300 0.294 0.000 1.075 197 M CB 1.360 34.091 32.600 0.218 0.000 1.621 197 M HN 0.017 nan 8.290 nan 0.000 0.457 198 V N 2.045 122.094 119.914 0.226 0.000 2.686 198 V HA 0.063 4.185 4.120 0.002 0.000 0.295 198 V C 0.160 176.363 176.094 0.182 0.000 1.057 198 V CA -0.704 61.680 62.300 0.139 0.000 1.012 198 V CB 1.553 33.343 31.823 -0.056 0.000 1.006 198 V HN 0.906 nan 8.190 nan 0.000 0.477 199 D N 2.205 122.741 120.400 0.226 0.000 2.493 199 D HA 0.005 4.646 4.640 0.002 0.000 0.240 199 D C 0.945 177.280 176.300 0.057 0.000 1.142 199 D CA 0.745 54.851 54.000 0.176 0.000 0.872 199 D CB 1.176 42.087 40.800 0.184 0.000 1.173 199 D HN 0.740 nan 8.370 nan 0.000 0.467 200 T N 0.173 114.679 114.554 -0.080 0.000 3.044 200 T HA 0.435 4.786 4.350 0.002 0.000 0.260 200 T C 1.328 175.855 174.700 -0.287 0.000 1.019 200 T CA 0.225 62.111 62.100 -0.357 0.000 0.921 200 T CB 0.331 68.459 68.868 -1.233 0.000 1.053 200 T HN 0.835 nan 8.240 nan 0.000 0.533 201 G N 0.818 109.511 108.800 -0.179 0.000 2.485 201 G HA2 -0.073 3.889 3.960 0.002 0.000 0.181 201 G HA3 -0.073 3.889 3.960 0.002 0.000 0.181 201 G C 0.209 174.851 174.900 -0.431 0.000 0.999 201 G CA -0.295 44.619 45.100 -0.310 0.000 0.721 201 G HN 0.438 nan 8.290 nan 0.000 0.486 202 F N 2.198 122.146 119.950 -0.004 0.000 2.647 202 F HA 0.522 5.050 4.527 0.001 0.000 0.300 202 F C 1.557 177.509 175.800 0.254 0.000 1.106 202 F CA 0.584 58.651 58.000 0.112 0.000 1.313 202 F CB 0.843 39.875 39.000 0.052 0.000 1.007 202 F HN 0.709 nan 8.300 nan 0.000 0.536 203 G N 0.926 109.884 108.800 0.262 0.000 2.795 203 G HA2 0.096 4.058 3.960 0.002 0.000 0.664 203 G HA3 0.096 4.058 3.960 0.002 0.000 0.664 203 G C -0.542 174.502 174.900 0.241 0.000 1.381 203 G CA -0.721 44.503 45.100 0.206 0.000 0.853 203 G HN 0.619 nan 8.290 nan 0.000 0.545 204 A N 0.782 123.721 122.820 0.199 0.000 2.478 204 A HA 0.791 5.113 4.320 0.002 0.000 0.327 204 A C 0.504 178.200 177.584 0.185 0.000 1.431 204 A CA 0.875 53.039 52.037 0.211 0.000 1.014 204 A CB -0.577 18.577 19.000 0.256 0.000 1.143 204 A HN 1.931 nan 8.150 nan 0.000 0.532 205 M N 0.241 119.784 119.600 -0.096 0.000 2.721 205 M HA 0.427 4.909 4.480 0.002 0.000 0.271 205 M C -0.776 175.259 176.300 -0.443 0.000 1.259 205 M CA -0.716 54.477 55.300 -0.179 0.000 0.835 205 M CB 1.757 34.187 32.600 -0.283 0.000 1.689 205 M HN 0.371 nan 8.290 nan 0.000 0.470 206 N N 0.189 118.770 118.700 -0.198 0.000 2.918 206 N HA 0.345 5.086 4.740 0.002 0.000 0.247 206 N C -0.397 175.023 175.510 -0.151 0.000 1.117 206 N CA -0.425 52.539 53.050 -0.142 0.000 1.005 206 N CB 0.194 38.700 38.487 0.031 0.000 1.297 206 N HN 0.589 nan 8.380 nan 0.000 0.513 207 F N 1.922 121.909 119.950 0.061 0.000 2.192 207 F HA -0.228 4.300 4.527 0.003 0.000 0.301 207 F C 2.524 178.341 175.800 0.029 0.000 1.079 207 F CA 1.059 59.081 58.000 0.037 0.000 1.303 207 F CB -0.285 38.721 39.000 0.009 0.000 1.024 207 F HN 0.539 nan 8.300 nan 0.000 0.494 208 A N 0.018 122.950 122.820 0.187 0.000 1.917 208 A HA -0.218 4.104 4.320 0.002 0.000 0.219 208 A C 1.953 179.586 177.584 0.081 0.000 1.182 208 A CA 2.307 54.412 52.037 0.114 0.000 0.633 208 A CB -0.677 18.371 19.000 0.081 0.000 0.819 208 A HN 0.332 nan 8.150 nan 0.000 0.448 209 D N -0.838 119.602 120.400 0.066 0.000 2.277 209 D HA 0.030 4.671 4.640 0.002 0.000 0.209 209 D C 1.472 177.803 176.300 0.051 0.000 0.970 209 D CA 0.464 54.495 54.000 0.052 0.000 0.874 209 D CB 0.032 40.860 40.800 0.048 0.000 0.982 209 D HN 0.258 nan 8.370 nan 0.000 0.504 210 L N 0.416 121.670 121.223 0.053 0.000 2.529 210 L HA 0.149 4.490 4.340 0.002 0.000 0.223 210 L C 0.305 177.219 176.870 0.072 0.000 1.113 210 L CA 0.865 55.735 54.840 0.050 0.000 0.861 210 L CB -0.272 41.804 42.059 0.027 0.000 1.012 210 L HN -0.067 nan 8.230 nan 0.000 0.461 211 Q N -0.611 119.249 119.800 0.101 0.000 2.674 211 Q HA 0.209 4.551 4.340 0.002 0.000 0.249 211 Q C 0.794 176.834 176.000 0.067 0.000 1.011 211 Q CA -0.174 55.687 55.803 0.097 0.000 0.734 211 Q CB 1.093 29.924 28.738 0.153 0.000 1.201 211 Q HN 0.066 nan 8.270 nan 0.000 0.498 212 T N 0.909 115.488 114.554 0.043 0.000 2.737 212 T HA -0.194 4.157 4.350 0.002 0.000 0.269 212 T C 1.488 176.199 174.700 0.019 0.000 1.040 212 T CA 2.139 64.256 62.100 0.028 0.000 1.142 212 T CB -0.140 68.738 68.868 0.017 0.000 0.861 212 T HN 0.657 nan 8.240 nan 0.000 0.456 213 N N 1.339 120.044 118.700 0.009 0.000 2.573 213 N HA -0.080 4.661 4.740 0.002 0.000 0.187 213 N C 0.514 176.025 175.510 0.001 0.000 1.107 213 N CA 0.520 53.566 53.050 -0.006 0.000 0.918 213 N CB -0.590 37.881 38.487 -0.026 0.000 0.966 213 N HN 0.356 nan 8.380 nan 0.000 0.448 214 K N -1.777 118.637 120.400 0.023 0.000 3.104 214 K HA -0.173 4.148 4.320 0.002 0.000 0.285 214 K C -0.509 176.132 176.600 0.068 0.000 1.136 214 K CA 1.054 57.370 56.287 0.050 0.000 0.842 214 K CB -1.927 30.604 32.500 0.052 0.000 1.217 214 K HN 0.360 nan 8.250 nan 0.000 0.467 215 S N -0.495 115.185 115.700 -0.034 0.000 3.031 215 S HA 0.100 4.572 4.470 0.002 0.000 0.253 215 S C -0.036 174.415 174.600 -0.247 0.000 0.996 215 S CA -0.521 57.551 58.200 -0.213 0.000 1.098 215 S CB 0.669 63.701 63.200 -0.280 0.000 1.042 215 S HN 0.174 nan 8.310 nan 0.000 0.593 216 D N 1.922 122.233 120.400 -0.148 0.000 2.354 216 D HA 0.144 4.785 4.640 0.002 0.000 0.209 216 D C 0.652 176.772 176.300 -0.301 0.000 1.015 216 D CA 0.628 54.533 54.000 -0.158 0.000 0.867 216 D CB 0.880 41.641 40.800 -0.065 0.000 0.933 216 D HN 0.440 nan 8.370 nan 0.000 0.520 217 V N -4.097 115.600 119.914 -0.362 0.000 3.178 217 V HA 0.563 4.684 4.120 0.002 0.000 0.302 217 V C -2.912 173.008 176.094 -0.289 0.000 1.262 217 V CA -2.554 59.372 62.300 -0.624 0.000 1.030 217 V CB 1.766 32.900 31.823 -1.148 0.000 1.074 217 V HN -0.351 nan 8.190 nan 0.000 0.438 218 P HA 0.015 nan 4.420 nan 0.000 0.269 218 P C 0.977 178.181 177.300 -0.160 0.000 1.185 218 P CA 0.085 63.104 63.100 -0.135 0.000 0.769 218 P CB 0.310 31.961 31.700 -0.081 0.000 0.809 219 L N 2.415 123.469 121.223 -0.281 0.000 2.042 219 L HA -0.187 4.155 4.340 0.002 0.000 0.210 219 L C 1.745 178.598 176.870 -0.028 0.000 1.076 219 L CA 2.253 56.961 54.840 -0.220 0.000 0.749 219 L CB -1.798 40.130 42.059 -0.218 0.000 0.893 219 L HN 0.511 nan 8.230 nan 0.000 0.432 220 D N -0.448 119.952 120.400 0.001 0.000 2.384 220 D HA -0.178 4.463 4.640 0.002 0.000 0.222 220 D C 1.612 177.987 176.300 0.125 0.000 0.976 220 D CA 0.998 55.092 54.000 0.157 0.000 0.915 220 D CB -0.321 40.648 40.800 0.282 0.000 0.896 220 D HN 0.642 nan 8.370 nan 0.000 0.523 221 I N -3.183 117.403 120.570 0.026 0.000 4.779 221 I HA 0.211 4.382 4.170 0.002 0.000 0.339 221 I C 1.620 177.715 176.117 -0.037 0.000 1.293 221 I CA -0.362 60.942 61.300 0.006 0.000 1.324 221 I CB 0.030 37.972 38.000 -0.096 0.000 1.424 221 I HN 0.053 nan 8.210 nan 0.000 0.489 222 C N 1.136 120.378 119.300 -0.097 0.000 2.466 222 C HA 0.335 4.796 4.460 0.002 0.000 0.283 222 C C 1.891 176.926 174.990 0.075 0.000 1.472 222 C CA 0.595 59.582 59.018 -0.052 0.000 1.765 222 C CB -1.919 25.803 27.740 -0.031 0.000 1.724 222 C HN 0.664 nan 8.230 nan 0.000 0.560 223 G N -0.072 108.779 108.800 0.085 0.000 3.735 223 G HA2 0.464 4.425 3.960 0.002 0.000 0.283 223 G HA3 0.464 4.425 3.960 0.002 0.000 0.283 223 G C 0.285 175.243 174.900 0.097 0.000 1.007 223 G CA 0.816 45.968 45.100 0.087 0.000 0.821 223 G HN 0.712 nan 8.290 nan 0.000 0.505 224 T N -3.042 111.595 114.554 0.138 0.000 2.572 224 T HA 0.663 5.014 4.350 0.002 0.000 0.274 224 T C -1.043 173.734 174.700 0.128 0.000 0.949 224 T CA -0.630 61.535 62.100 0.107 0.000 1.126 224 T CB 2.005 70.932 68.868 0.098 0.000 1.478 224 T HN 0.071 nan 8.240 nan 0.000 0.492 225 V N 0.015 119.955 119.914 0.043 0.000 2.628 225 V HA 0.574 4.696 4.120 0.002 0.000 0.306 225 V C -0.520 175.593 176.094 0.031 0.000 1.045 225 V CA -0.837 61.429 62.300 -0.058 0.000 0.905 225 V CB 1.658 33.276 31.823 -0.343 0.000 0.997 225 V HN 1.150 nan 8.190 nan 0.000 0.436 226 C N 4.459 123.802 119.300 0.072 0.000 2.281 226 C HA 0.544 5.006 4.460 0.002 0.000 0.323 226 C C 0.346 175.430 174.990 0.156 0.000 1.270 226 C CA -0.966 58.168 59.018 0.194 0.000 1.559 226 C CB 0.044 27.987 27.740 0.338 0.000 2.239 226 C HN 0.863 nan 8.230 nan 0.000 0.488 227 K N 2.097 122.622 120.400 0.208 0.000 2.166 227 K HA 0.558 4.879 4.320 0.002 0.000 0.245 227 K C -1.329 175.496 176.600 0.375 0.000 0.967 227 K CA -0.554 55.861 56.287 0.213 0.000 0.863 227 K CB 1.833 34.356 32.500 0.038 0.000 1.107 227 K HN 0.602 nan 8.250 nan 0.000 0.436 228 Y N 1.510 121.894 120.300 0.140 0.000 2.391 228 Y HA 0.306 4.858 4.550 0.002 0.000 0.341 228 Y C -2.634 173.266 175.900 0.001 0.000 0.965 228 Y CA -2.639 55.544 58.100 0.137 0.000 1.067 228 Y CB 1.642 40.182 38.460 0.134 0.000 1.199 228 Y HN 0.404 nan 8.280 nan 0.000 0.450 229 P HA -0.064 nan 4.420 nan 0.000 0.261 229 P C -0.590 176.271 177.300 -0.732 0.000 1.173 229 P CA 0.588 63.198 63.100 -0.816 0.000 0.760 229 P CB 0.491 31.347 31.700 -1.407 0.000 0.783 230 D N 2.753 122.886 120.400 -0.445 0.000 2.896 230 D HA 0.043 4.684 4.640 0.002 0.000 0.240 230 D C 0.737 176.910 176.300 -0.212 0.000 1.193 230 D CA -0.200 53.664 54.000 -0.226 0.000 0.983 230 D CB -0.576 40.140 40.800 -0.140 0.000 1.074 230 D HN 0.293 nan 8.370 nan 0.000 0.496 231 Y N 0.459 120.645 120.300 -0.190 0.000 2.040 231 Y HA -0.301 4.250 4.550 0.002 0.000 0.275 231 Y C 2.384 178.215 175.900 -0.115 0.000 1.171 231 Y CA 1.131 59.097 58.100 -0.224 0.000 1.123 231 Y CB -0.323 37.950 38.460 -0.312 0.000 0.963 231 Y HN 0.220 nan 8.280 nan 0.000 0.493 232 L N -0.210 121.086 121.223 0.121 0.000 2.081 232 L HA -0.319 4.022 4.340 0.002 0.000 0.212 232 L C 2.611 179.508 176.870 0.044 0.000 1.080 232 L CA 2.034 56.920 54.840 0.076 0.000 0.754 232 L CB -0.657 41.448 42.059 0.076 0.000 0.893 232 L HN 0.357 nan 8.230 nan 0.000 0.433 233 Q N 0.060 119.870 119.800 0.016 0.000 2.083 233 Q HA -0.170 4.171 4.340 0.002 0.000 0.198 233 Q C 2.306 178.311 176.000 0.009 0.000 0.969 233 Q CA 1.343 57.148 55.803 0.003 0.000 0.838 233 Q CB -0.057 28.666 28.738 -0.024 0.000 0.900 233 Q HN 0.424 nan 8.270 nan 0.000 0.436 234 M N 0.046 119.641 119.600 -0.008 0.000 2.132 234 M HA -0.077 4.404 4.480 0.002 0.000 0.263 234 M C 2.344 178.675 176.300 0.052 0.000 1.065 234 M CA 1.369 56.673 55.300 0.006 0.000 1.122 234 M CB -0.357 32.220 32.600 -0.039 0.000 1.365 234 M HN 0.414 nan 8.290 nan 0.000 0.411 235 A N 0.448 123.306 122.820 0.063 0.000 2.024 235 A HA -0.026 4.295 4.320 0.002 0.000 0.220 235 A C 2.173 179.807 177.584 0.083 0.000 1.164 235 A CA 1.854 53.947 52.037 0.092 0.000 0.643 235 A CB -0.703 18.355 19.000 0.097 0.000 0.806 235 A HN 0.523 nan 8.150 nan 0.000 0.451 236 A N -0.738 122.122 122.820 0.066 0.000 2.251 236 A HA 0.244 4.566 4.320 0.002 0.000 0.209 236 A C 0.381 178.004 177.584 0.065 0.000 1.187 236 A CA 0.143 52.216 52.037 0.060 0.000 0.823 236 A CB -0.508 18.519 19.000 0.045 0.000 0.846 236 A HN 0.429 nan 8.150 nan 0.000 0.486 237 D N 1.422 121.870 120.400 0.080 0.000 2.520 237 D HA 0.059 4.700 4.640 0.002 0.000 0.243 237 D C -0.661 175.706 176.300 0.111 0.000 1.160 237 D CA -0.697 53.364 54.000 0.101 0.000 0.877 237 D CB 1.040 41.918 40.800 0.130 0.000 1.150 237 D HN 0.182 nan 8.370 nan 0.000 0.494 238 P HA -0.220 nan 4.420 nan 0.000 0.216 238 P C 0.627 177.900 177.300 -0.046 0.000 1.150 238 P CA 1.593 64.663 63.100 -0.051 0.000 0.843 238 P CB 0.070 31.654 31.700 -0.195 0.000 0.787 239 Y N -1.017 119.392 120.300 0.182 0.000 2.500 239 Y HA 0.364 4.915 4.550 0.002 0.000 0.284 239 Y C 1.800 177.880 175.900 0.302 0.000 1.118 239 Y CA 0.736 58.988 58.100 0.253 0.000 1.241 239 Y CB -0.332 38.236 38.460 0.181 0.000 1.171 239 Y HN 0.027 nan 8.280 nan 0.000 0.540 240 G N 0.835 109.867 108.800 0.387 0.000 2.255 240 G HA2 -0.208 3.753 3.960 0.002 0.000 0.239 240 G HA3 -0.208 3.753 3.960 0.002 0.000 0.239 240 G C -0.018 175.083 174.900 0.335 0.000 1.083 240 G CA 0.358 45.650 45.100 0.320 0.000 0.826 240 G HN 0.334 nan 8.290 nan 0.000 0.493 241 D N -0.551 120.015 120.400 0.276 0.000 2.327 241 D HA 0.055 4.696 4.640 0.002 0.000 0.205 241 D C 2.462 178.777 176.300 0.024 0.000 0.989 241 D CA -0.020 54.114 54.000 0.223 0.000 0.873 241 D CB 0.091 41.035 40.800 0.240 0.000 0.955 241 D HN 0.313 nan 8.370 nan 0.000 0.515 242 R N 0.658 121.178 120.500 0.033 0.000 2.070 242 R HA 0.004 4.346 4.340 0.002 0.000 0.233 242 R C 1.147 177.370 176.300 -0.128 0.000 1.137 242 R CA 0.679 56.756 56.100 -0.038 0.000 0.945 242 R CB -0.481 29.816 30.300 -0.006 0.000 0.845 242 R HN 0.284 nan 8.270 nan 0.000 0.430 243 L N -2.721 118.446 121.223 -0.093 0.000 2.614 243 L HA 0.379 4.721 4.340 0.002 0.000 0.264 243 L C -0.740 176.181 176.870 0.086 0.000 0.940 243 L CA -0.837 53.940 54.840 -0.106 0.000 0.903 243 L CB 1.500 43.577 42.059 0.030 0.000 1.306 243 L HN -0.068 nan 8.230 nan 0.000 0.410 244 F N 2.063 122.165 119.950 0.253 0.000 2.647 244 F HA 0.681 5.209 4.527 0.002 0.000 0.300 244 F C -0.483 175.527 175.800 0.349 0.000 1.106 244 F CA -1.449 56.705 58.000 0.256 0.000 1.313 244 F CB -0.201 38.926 39.000 0.211 0.000 1.007 244 F HN 0.396 nan 8.300 nan 0.000 0.536 245 F N 1.308 121.478 119.950 0.366 0.000 2.725 245 F HA 0.528 5.057 4.527 0.002 0.000 0.311 245 F C -2.107 173.832 175.800 0.232 0.000 1.121 245 F CA -1.763 56.372 58.000 0.224 0.000 0.978 245 F CB 1.177 40.326 39.000 0.248 0.000 1.274 245 F HN 0.083 nan 8.300 nan 0.000 0.440 246 Y N 4.519 124.494 120.300 -0.540 0.000 2.457 246 Y HA 0.685 5.237 4.550 0.002 0.000 0.322 246 Y C -2.622 172.976 175.900 -0.504 0.000 1.218 246 Y CA -1.840 56.063 58.100 -0.328 0.000 1.116 246 Y CB 0.710 39.164 38.460 -0.009 0.000 1.335 246 Y HN 0.625 nan 8.280 nan 0.000 0.452 247 L N 5.680 126.755 121.223 -0.247 0.000 2.372 247 L HA 0.722 5.063 4.340 0.002 0.000 0.274 247 L C -0.748 176.109 176.870 -0.021 0.000 0.988 247 L CA -1.010 53.649 54.840 -0.302 0.000 0.833 247 L CB 2.179 43.956 42.059 -0.470 0.000 1.236 247 L HN 0.879 nan 8.230 nan 0.000 0.410 248 R N 1.897 122.420 120.500 0.038 0.000 2.670 248 R HA 0.811 5.152 4.340 0.002 0.000 0.289 248 R C -1.099 175.218 176.300 0.027 0.000 0.965 248 R CA -1.041 55.112 56.100 0.089 0.000 0.899 248 R CB 2.334 32.710 30.300 0.126 0.000 1.173 248 R HN 0.381 nan 8.270 nan 0.000 0.456 249 K N 1.817 122.248 120.400 0.052 0.000 2.762 249 K HA 0.118 4.439 4.320 0.002 0.000 0.272 249 K C -1.653 174.995 176.600 0.081 0.000 1.093 249 K CA -0.385 55.926 56.287 0.040 0.000 1.048 249 K CB 1.437 33.936 32.500 -0.002 0.000 1.304 249 K HN 0.861 nan 8.250 nan 0.000 0.511 250 E N 3.498 123.756 120.200 0.097 0.000 2.266 250 E HA 0.375 4.727 4.350 0.002 0.000 0.268 250 E C -1.131 175.526 176.600 0.096 0.000 0.879 250 E CA -1.025 55.446 56.400 0.117 0.000 0.762 250 E CB 2.331 32.127 29.700 0.159 0.000 1.199 250 E HN 0.467 nan 8.360 nan 0.000 0.422 251 Q N 3.038 122.899 119.800 0.101 0.000 2.462 251 Q HA 0.685 5.026 4.340 0.002 0.000 0.285 251 Q C -1.085 174.981 176.000 0.109 0.000 1.035 251 Q CA -1.119 54.742 55.803 0.097 0.000 0.799 251 Q CB 2.812 31.606 28.738 0.094 0.000 1.452 251 Q HN 0.680 nan 8.270 nan 0.000 0.404 252 M N 1.933 121.605 119.600 0.120 0.000 2.724 252 M HA 0.532 5.014 4.480 0.002 0.000 0.280 252 M C -2.213 174.192 176.300 0.175 0.000 1.090 252 M CA -0.576 54.790 55.300 0.111 0.000 0.838 252 M CB 2.023 34.644 32.600 0.036 0.000 1.729 252 M HN 0.903 nan 8.290 nan 0.000 0.530 253 F N 1.316 121.261 119.950 -0.008 0.000 2.664 253 F HA 0.972 5.499 4.527 0.001 0.000 0.317 253 F C -1.167 174.607 175.800 -0.042 0.000 1.108 253 F CA -0.747 57.235 58.000 -0.029 0.000 0.957 253 F CB 1.285 40.265 39.000 -0.034 0.000 1.365 253 F HN 0.665 nan 8.300 nan 0.000 0.475 254 A N 2.387 125.225 122.820 0.030 0.000 2.316 254 A HA 0.524 4.845 4.320 0.002 0.000 0.311 254 A C 0.896 178.296 177.584 -0.307 0.000 1.339 254 A CA -0.483 51.452 52.037 -0.171 0.000 0.960 254 A CB 0.490 19.391 19.000 -0.165 0.000 1.152 254 A HN 0.916 nan 8.150 nan 0.000 0.547 255 R N 1.841 122.004 120.500 -0.562 0.000 2.051 255 R HA 0.074 4.415 4.340 0.002 0.000 0.225 255 R C -0.024 175.819 176.300 -0.761 0.000 1.155 255 R CA 1.685 57.478 56.100 -0.512 0.000 0.945 255 R CB -0.241 29.786 30.300 -0.455 0.000 0.840 255 R HN 0.856 nan 8.270 nan 0.000 0.432 256 H N -2.618 116.066 119.070 -0.644 0.000 2.834 256 H HA 0.423 4.980 4.556 0.002 0.000 0.369 256 H C -1.296 173.381 175.328 -1.085 0.000 1.174 256 H CA -0.711 54.898 56.048 -0.732 0.000 1.165 256 H CB 1.596 31.001 29.762 -0.595 0.000 1.820 256 H HN -0.036 nan 8.280 nan 0.000 0.558 257 F N 1.841 121.689 119.950 -0.170 0.000 2.449 257 F HA 0.407 4.934 4.527 0.000 0.000 0.342 257 F C -0.608 175.278 175.800 0.142 0.000 1.127 257 F CA -0.484 57.464 58.000 -0.087 0.000 0.975 257 F CB 0.873 39.870 39.000 -0.004 0.000 1.146 257 F HN 0.278 nan 8.300 nan 0.000 0.444 258 F N 1.179 121.310 119.950 0.303 0.000 2.572 258 F HA 0.436 4.964 4.527 0.002 0.000 0.342 258 F C -0.135 175.841 175.800 0.294 0.000 1.064 258 F CA -1.207 56.932 58.000 0.231 0.000 1.008 258 F CB 2.002 41.093 39.000 0.151 0.000 1.303 258 F HN 0.390 nan 8.300 nan 0.000 0.492 259 N N 0.575 119.542 118.700 0.446 0.000 2.295 259 N HA 0.283 5.024 4.740 0.002 0.000 0.293 259 N C -1.134 174.508 175.510 0.221 0.000 1.040 259 N CA -0.804 52.435 53.050 0.315 0.000 0.840 259 N CB 1.369 40.037 38.487 0.302 0.000 1.468 259 N HN 0.468 nan 8.380 nan 0.000 0.478 260 R N 1.185 121.765 120.500 0.134 0.000 2.577 260 R HA 0.498 4.839 4.340 0.002 0.000 0.269 260 R C -0.385 175.922 176.300 0.012 0.000 1.084 260 R CA -0.393 55.751 56.100 0.073 0.000 1.163 260 R CB 0.914 31.236 30.300 0.037 0.000 1.100 260 R HN 0.560 nan 8.270 nan 0.000 0.547 261 A N -0.245 122.549 122.820 -0.044 0.000 2.337 261 A HA 0.757 5.078 4.320 0.002 0.000 0.329 261 A C -0.117 177.389 177.584 -0.130 0.000 1.146 261 A CA 0.032 51.968 52.037 -0.167 0.000 0.800 261 A CB 1.594 20.492 19.000 -0.170 0.000 1.220 261 A HN 0.799 nan 8.150 nan 0.000 0.472 262 G N 0.143 108.850 108.800 -0.156 0.000 2.402 262 G HA2 0.480 4.441 3.960 0.002 0.000 0.666 262 G HA3 0.480 4.441 3.960 0.002 0.000 0.666 262 G C -0.245 174.597 174.900 -0.098 0.000 1.402 262 G CA -0.176 44.860 45.100 -0.106 0.000 0.920 262 G HN 2.004 nan 8.290 nan 0.000 0.651 263 T N -1.583 112.925 114.554 -0.076 0.000 2.940 263 T HA 0.411 4.763 4.350 0.002 0.000 0.309 263 T C 0.665 175.332 174.700 -0.056 0.000 1.056 263 T CA 0.015 62.076 62.100 -0.065 0.000 1.137 263 T CB 1.340 70.178 68.868 -0.049 0.000 0.976 263 T HN 1.434 nan 8.240 nan 0.000 0.547 264 V N 4.996 124.878 119.914 -0.054 0.000 2.326 264 V HA 0.279 4.401 4.120 0.002 0.000 0.249 264 V C 1.979 178.052 176.094 -0.035 0.000 1.114 264 V CA 0.258 62.528 62.300 -0.049 0.000 1.028 264 V CB -0.354 31.437 31.823 -0.053 0.000 1.170 264 V HN 1.226 nan 8.190 nan 0.000 0.494 265 G N 4.568 113.349 108.800 -0.031 0.000 2.545 265 G HA2 -0.217 3.744 3.960 0.002 0.000 0.222 265 G HA3 -0.217 3.744 3.960 0.002 0.000 0.222 265 G C 0.601 175.490 174.900 -0.019 0.000 1.126 265 G CA 0.618 45.704 45.100 -0.022 0.000 0.754 265 G HN 0.707 nan 8.290 nan 0.000 0.583 266 E N 0.692 120.880 120.200 -0.021 0.000 2.675 266 E HA 0.275 4.626 4.350 0.002 0.000 0.236 266 E C -2.498 174.091 176.600 -0.017 0.000 1.059 266 E CA -1.650 54.740 56.400 -0.017 0.000 0.775 266 E CB 1.772 31.463 29.700 -0.015 0.000 1.356 266 E HN 0.159 nan 8.360 nan 0.000 0.403 267 P HA -0.088 nan 4.420 nan 0.000 0.270 267 P C -0.380 176.918 177.300 -0.004 0.000 1.221 267 P CA -0.253 62.840 63.100 -0.011 0.000 0.788 267 P CB 0.538 32.233 31.700 -0.007 0.000 0.904 268 V N 3.494 123.409 119.914 0.002 0.000 2.572 268 V HA 0.097 4.218 4.120 0.002 0.000 0.291 268 V C -1.750 174.350 176.094 0.010 0.000 1.039 268 V CA -1.002 61.304 62.300 0.011 0.000 1.055 268 V CB -0.164 31.672 31.823 0.023 0.000 0.969 268 V HN 0.613 nan 8.190 nan 0.000 0.482 269 P HA 0.084 nan 4.420 nan 0.000 0.267 269 P C 0.582 177.888 177.300 0.009 0.000 1.200 269 P CA -0.163 62.942 63.100 0.008 0.000 0.772 269 P CB 0.523 32.227 31.700 0.007 0.000 0.855 270 D N 1.377 121.781 120.400 0.007 0.000 2.097 270 D HA -0.176 4.465 4.640 0.002 0.000 0.195 270 D C 1.215 177.519 176.300 0.006 0.000 0.989 270 D CA 1.413 55.417 54.000 0.006 0.000 0.827 270 D CB -0.381 40.422 40.800 0.004 0.000 0.966 270 D HN 0.601 nan 8.370 nan 0.000 0.456 271 D N 0.813 121.217 120.400 0.006 0.000 2.311 271 D HA -0.168 4.473 4.640 0.002 0.000 0.212 271 D C 2.026 178.330 176.300 0.007 0.000 0.972 271 D CA 0.448 54.452 54.000 0.005 0.000 0.887 271 D CB -0.333 40.469 40.800 0.004 0.000 0.915 271 D HN 0.296 nan 8.370 nan 0.000 0.497 272 L N 0.153 121.382 121.223 0.010 0.000 2.529 272 L HA 0.233 4.574 4.340 0.002 0.000 0.223 272 L C 0.899 177.778 176.870 0.015 0.000 1.113 272 L CA 0.020 54.868 54.840 0.013 0.000 0.861 272 L CB 0.145 42.215 42.059 0.018 0.000 1.012 272 L HN 0.153 nan 8.230 nan 0.000 0.461 273 L N -4.126 117.105 121.223 0.013 0.000 2.409 273 L HA 0.609 4.950 4.340 0.002 0.000 0.255 273 L C -0.992 175.881 176.870 0.005 0.000 1.027 273 L CA -0.903 53.944 54.840 0.012 0.000 0.834 273 L CB 2.223 44.294 42.059 0.020 0.000 1.426 273 L HN -0.482 nan 8.230 nan 0.000 0.411 274 V N 2.316 122.230 119.914 0.000 0.000 2.277 274 V HA 0.303 4.424 4.120 0.002 0.000 0.269 274 V C 0.169 176.255 176.094 -0.012 0.000 1.036 274 V CA -0.803 61.494 62.300 -0.006 0.000 0.821 274 V CB 0.757 32.574 31.823 -0.009 0.000 1.052 274 V HN 0.653 nan 8.190 nan 0.000 0.462 275 K N 3.061 123.455 120.400 -0.010 0.000 2.586 275 K HA 0.056 4.377 4.320 0.002 0.000 0.280 275 K C 0.637 177.220 176.600 -0.028 0.000 0.972 275 K CA 0.454 56.733 56.287 -0.014 0.000 1.040 275 K CB 0.532 33.027 32.500 -0.008 0.000 0.870 275 K HN 0.807 nan 8.250 nan 0.000 0.497 276 G N 0.488 109.261 108.800 -0.044 0.000 2.471 276 G HA2 0.602 4.563 3.960 0.002 0.000 0.332 276 G HA3 0.602 4.563 3.960 0.002 0.000 0.332 276 G C -0.239 174.629 174.900 -0.054 0.000 1.176 276 G CA -0.525 44.535 45.100 -0.066 0.000 0.949 276 G HN 0.546 nan 8.290 nan 0.000 0.488 277 G N -0.731 108.038 108.800 -0.052 0.000 2.552 277 G HA2 0.533 4.495 3.960 0.002 0.000 0.318 277 G HA3 0.533 4.495 3.960 0.002 0.000 0.318 277 G C 0.061 174.938 174.900 -0.038 0.000 1.240 277 G CA -0.229 44.850 45.100 -0.035 0.000 1.002 277 G HN 0.872 nan 8.290 nan 0.000 0.493 278 N N -0.493 118.196 118.700 -0.018 0.000 1.673 278 N HA -0.297 4.444 4.740 0.002 0.000 0.120 278 N C 1.459 176.969 175.510 -0.000 0.000 0.843 278 N CA 1.381 54.427 53.050 -0.008 0.000 0.859 278 N CB -0.827 37.652 38.487 -0.013 0.000 0.883 278 N HN 0.702 nan 8.380 nan 0.000 0.676 279 N N 1.457 120.168 118.700 0.018 0.000 2.069 279 N HA -0.225 4.516 4.740 0.002 0.000 0.196 279 N C 1.216 176.760 175.510 0.058 0.000 1.024 279 N CA 2.338 55.430 53.050 0.070 0.000 0.869 279 N CB -0.409 38.148 38.487 0.115 0.000 1.035 279 N HN 0.441 nan 8.380 nan 0.000 0.434 280 R N 0.547 120.971 120.500 -0.126 0.000 2.200 280 R HA -0.045 4.296 4.340 0.002 0.000 0.234 280 R C 2.131 178.370 176.300 -0.103 0.000 1.127 280 R CA 1.186 57.081 56.100 -0.342 0.000 0.989 280 R CB -1.361 28.690 30.300 -0.415 0.000 0.869 280 R HN 0.693 nan 8.270 nan 0.000 0.459 281 S N -0.012 115.670 115.700 -0.031 0.000 2.462 281 S HA -0.065 4.407 4.470 0.002 0.000 0.243 281 S C 0.841 175.465 174.600 0.039 0.000 1.003 281 S CA 0.678 58.879 58.200 0.001 0.000 0.970 281 S CB -0.047 63.156 63.200 0.006 0.000 0.762 281 S HN 0.042 nan 8.310 nan 0.000 0.510 282 S N 2.039 117.794 115.700 0.092 0.000 2.488 282 S HA 0.474 4.946 4.470 0.002 0.000 0.310 282 S C -0.279 174.436 174.600 0.192 0.000 1.093 282 S CA -0.708 57.560 58.200 0.113 0.000 1.129 282 S CB 1.225 64.488 63.200 0.104 0.000 0.989 282 S HN 0.297 nan 8.310 nan 0.000 0.479 283 V N 3.559 123.556 119.914 0.139 0.000 2.617 283 V HA 0.113 4.234 4.120 0.002 0.000 0.304 283 V C 1.051 177.235 176.094 0.150 0.000 1.040 283 V CA -0.066 62.339 62.300 0.174 0.000 1.149 283 V CB -0.207 31.674 31.823 0.097 0.000 0.914 283 V HN 0.907 nan 8.190 nan 0.000 0.487 284 A N 4.551 127.483 122.820 0.187 0.000 2.310 284 A HA 0.398 4.720 4.320 0.002 0.000 0.260 284 A C 0.807 178.396 177.584 0.007 0.000 1.112 284 A CA -0.007 52.058 52.037 0.047 0.000 0.804 284 A CB 0.202 19.179 19.000 -0.040 0.000 1.081 284 A HN 0.860 nan 8.150 nan 0.000 0.499 285 S N -0.237 115.443 115.700 -0.034 0.000 2.498 285 S HA 0.218 4.689 4.470 0.002 0.000 0.281 285 S C 0.972 175.441 174.600 -0.219 0.000 1.265 285 S CA 0.079 58.220 58.200 -0.099 0.000 1.071 285 S CB -0.230 62.915 63.200 -0.092 0.000 0.894 285 S HN 0.952 nan 8.310 nan 0.000 0.491 286 S N 4.904 120.425 115.700 -0.297 0.000 2.618 286 S HA 0.326 4.797 4.470 0.002 0.000 0.242 286 S C 0.240 174.356 174.600 -0.805 0.000 0.972 286 S CA -0.460 57.371 58.200 -0.614 0.000 1.004 286 S CB -0.414 62.662 63.200 -0.207 0.000 0.778 286 S HN 0.727 nan 8.310 nan 0.000 0.459 287 I N 2.899 123.137 120.570 -0.554 0.000 2.317 287 I HA 0.283 4.454 4.170 0.002 0.000 0.286 287 I C -0.632 175.369 176.117 -0.194 0.000 1.119 287 I CA -0.679 60.449 61.300 -0.287 0.000 1.228 287 I CB -0.131 37.799 38.000 -0.117 0.000 1.476 287 I HN 0.267 nan 8.210 nan 0.000 0.514 288 Y N 4.140 124.514 120.300 0.124 0.000 2.314 288 Y HA 0.522 5.073 4.550 0.001 0.000 0.334 288 Y C 0.580 176.606 175.900 0.210 0.000 1.266 288 Y CA -0.532 57.672 58.100 0.172 0.000 1.391 288 Y CB 0.921 39.471 38.460 0.151 0.000 1.306 288 Y HN 0.114 nan 8.280 nan 0.000 0.558 289 V N 0.330 120.515 119.914 0.452 0.000 3.232 289 V HA 0.325 4.446 4.120 0.002 0.000 0.303 289 V C -1.109 175.174 176.094 0.316 0.000 1.311 289 V CA -1.030 61.494 62.300 0.374 0.000 1.061 289 V CB 2.453 34.485 31.823 0.349 0.000 1.085 289 V HN 0.912 nan 8.190 nan 0.000 0.447 290 H N -0.990 118.079 119.070 -0.001 0.000 2.894 290 H HA 0.529 5.086 4.556 0.002 0.000 0.367 290 H C -1.105 173.980 175.328 -0.405 0.000 1.144 290 H CA -0.648 55.214 56.048 -0.310 0.000 1.180 290 H CB 1.755 31.328 29.762 -0.315 0.000 1.758 290 H HN 0.485 nan 8.280 nan 0.000 0.541 291 T N 6.397 120.522 114.554 -0.715 0.000 2.779 291 T HA 0.206 4.558 4.350 0.002 0.000 0.296 291 T C -2.159 172.192 174.700 -0.582 0.000 0.938 291 T CA -0.712 61.062 62.100 -0.543 0.000 1.119 291 T CB 0.750 69.393 68.868 -0.375 0.000 0.891 291 T HN 0.492 nan 8.240 nan 0.000 0.526 292 P HA 0.402 nan 4.420 nan 0.000 0.276 292 P C -0.729 176.317 177.300 -0.424 0.000 1.261 292 P CA -0.556 62.250 63.100 -0.490 0.000 0.800 292 P CB 1.041 32.441 31.700 -0.499 0.000 1.066 293 S N -0.961 114.448 115.700 -0.486 0.000 2.579 293 S HA 0.543 5.014 4.470 0.002 0.000 0.290 293 S C -0.842 173.594 174.600 -0.273 0.000 1.123 293 S CA -0.617 57.302 58.200 -0.468 0.000 0.894 293 S CB 0.244 62.938 63.200 -0.843 0.000 1.095 293 S HN 0.649 nan 8.310 nan 0.000 0.450 294 G N 2.599 111.399 108.800 0.000 0.000 2.348 294 G HA2 0.532 4.493 3.960 0.002 0.000 0.312 294 G HA3 0.532 4.493 3.960 0.002 0.000 0.312 294 G C 0.394 175.438 174.900 0.240 0.000 1.126 294 G CA -0.326 44.859 45.100 0.141 0.000 0.865 294 G HN 0.761 nan 8.290 nan 0.000 0.474 295 S N -0.038 115.837 115.700 0.291 0.000 2.459 295 S HA 0.164 4.635 4.470 0.002 0.000 0.231 295 S C 1.018 175.705 174.600 0.144 0.000 1.353 295 S CA -0.063 58.278 58.200 0.234 0.000 0.988 295 S CB -0.245 63.022 63.200 0.113 0.000 0.860 295 S HN 0.726 nan 8.310 nan 0.000 0.494 296 L N 0.737 122.012 121.223 0.087 0.000 2.439 296 L HA 0.733 5.074 4.340 0.002 0.000 0.261 296 L C -0.336 176.573 176.870 0.065 0.000 1.153 296 L CA -1.120 53.761 54.840 0.068 0.000 0.808 296 L CB 0.454 42.537 42.059 0.041 0.000 1.126 296 L HN 0.374 nan 8.230 nan 0.000 0.460 297 V N 0.169 120.118 119.914 0.058 0.000 2.667 297 V HA 0.911 5.032 4.120 0.002 0.000 0.308 297 V C -0.033 176.085 176.094 0.040 0.000 1.048 297 V CA 0.191 62.524 62.300 0.054 0.000 0.928 297 V CB 1.110 32.967 31.823 0.058 0.000 1.004 297 V HN 1.135 nan 8.190 nan 0.000 0.444 298 S N 1.695 117.416 115.700 0.035 0.000 2.579 298 S HA 0.496 4.967 4.470 0.002 0.000 0.272 298 S C 0.516 175.130 174.600 0.024 0.000 1.141 298 S CA -0.027 58.188 58.200 0.025 0.000 0.843 298 S CB 1.392 64.604 63.200 0.019 0.000 1.122 298 S HN 0.821 nan 8.310 nan 0.000 0.468 299 S N 0.859 116.570 115.700 0.018 0.000 2.368 299 S HA -0.102 4.369 4.470 0.002 0.000 0.225 299 S C 1.577 176.185 174.600 0.014 0.000 1.030 299 S CA 1.705 59.915 58.200 0.017 0.000 0.999 299 S CB -0.597 62.610 63.200 0.011 0.000 0.844 299 S HN 0.808 nan 8.310 nan 0.000 0.459 300 E N 1.513 121.719 120.200 0.010 0.000 2.147 300 E HA -0.104 4.247 4.350 0.002 0.000 0.199 300 E C 1.779 178.381 176.600 0.005 0.000 1.005 300 E CA 1.258 57.662 56.400 0.006 0.000 0.810 300 E CB -0.312 29.391 29.700 0.005 0.000 0.736 300 E HN 0.532 nan 8.360 nan 0.000 0.460 301 A N 0.019 122.844 122.820 0.008 0.000 2.275 301 A HA 0.042 4.363 4.320 0.002 0.000 0.212 301 A C 0.452 178.033 177.584 -0.004 0.000 1.201 301 A CA -0.202 51.836 52.037 0.003 0.000 0.843 301 A CB 0.094 19.101 19.000 0.012 0.000 0.873 301 A HN -0.012 nan 8.150 nan 0.000 0.492 302 Q N -0.168 119.635 119.800 0.006 0.000 2.263 302 Q HA 0.056 4.398 4.340 0.002 0.000 0.289 302 Q C 0.682 176.657 176.000 -0.042 0.000 1.061 302 Q CA 0.113 55.922 55.803 0.009 0.000 0.927 302 Q CB 1.059 29.818 28.738 0.035 0.000 1.154 302 Q HN 0.432 nan 8.270 nan 0.000 0.378 303 L N 3.720 124.855 121.223 -0.147 0.000 2.200 303 L HA 0.116 4.457 4.340 0.002 0.000 0.200 303 L C 0.378 177.085 176.870 -0.272 0.000 1.072 303 L CA 1.159 55.809 54.840 -0.315 0.000 0.787 303 L CB -0.032 41.632 42.059 -0.658 0.000 0.957 303 L HN 0.499 nan 8.230 nan 0.000 0.459 304 F N 0.082 120.107 119.950 0.126 0.000 2.299 304 F HA 0.182 4.710 4.527 0.002 0.000 0.293 304 F C 1.429 177.207 175.800 -0.037 0.000 1.252 304 F CA -0.023 58.021 58.000 0.073 0.000 1.160 304 F CB -0.377 38.650 39.000 0.046 0.000 1.405 304 F HN 0.048 nan 8.300 nan 0.000 0.517 305 N N -0.568 118.196 118.700 0.107 0.000 2.741 305 N HA -0.225 4.516 4.740 0.002 0.000 0.250 305 N C -1.440 174.007 175.510 -0.105 0.000 1.115 305 N CA 0.524 53.556 53.050 -0.030 0.000 0.724 305 N CB -0.883 37.607 38.487 0.005 0.000 1.090 305 N HN 0.412 nan 8.380 nan 0.000 0.558 306 K N 0.044 120.312 120.400 -0.220 0.000 2.482 306 K HA 0.379 4.700 4.320 0.002 0.000 0.251 306 K C -2.732 173.493 176.600 -0.626 0.000 0.936 306 K CA -1.633 54.496 56.287 -0.264 0.000 0.791 306 K CB 2.594 35.041 32.500 -0.089 0.000 1.213 306 K HN -0.152 nan 8.250 nan 0.000 0.428 307 P HA 0.031 nan 4.420 nan 0.000 0.271 307 P C -1.264 175.550 177.300 -0.810 0.000 1.216 307 P CA 0.021 62.631 63.100 -0.817 0.000 0.776 307 P CB 0.346 31.625 31.700 -0.701 0.000 0.881 308 Y N 0.837 120.718 120.300 -0.700 0.000 2.326 308 Y HA 0.326 4.877 4.550 0.002 0.000 0.331 308 Y C -0.155 175.313 175.900 -0.719 0.000 0.962 308 Y CA -0.914 56.877 58.100 -0.515 0.000 1.167 308 Y CB 1.281 39.548 38.460 -0.321 0.000 1.148 308 Y HN 0.341 nan 8.280 nan 0.000 0.463 309 W N 6.006 127.313 121.300 0.011 0.000 2.311 309 W HA 0.518 5.179 4.660 0.002 0.000 0.317 309 W C -0.645 175.818 176.519 -0.093 0.000 1.065 309 W CA -0.993 56.321 57.345 -0.052 0.000 1.364 309 W CB 0.845 30.314 29.460 0.014 0.000 1.233 309 W HN 0.354 nan 8.180 nan 0.000 0.409 310 L N 2.144 123.370 121.223 0.006 0.000 2.283 310 L HA 0.368 4.709 4.340 0.002 0.000 0.287 310 L C 0.992 177.896 176.870 0.058 0.000 1.073 310 L CA -0.372 54.440 54.840 -0.047 0.000 0.822 310 L CB 0.708 42.647 42.059 -0.200 0.000 1.186 310 L HN 0.602 nan 8.230 nan 0.000 0.436 311 Q N 1.880 121.737 119.800 0.094 0.000 2.391 311 Q HA 0.192 4.533 4.340 0.002 0.000 0.243 311 Q C 0.078 176.114 176.000 0.059 0.000 0.874 311 Q CA -0.169 55.684 55.803 0.083 0.000 0.950 311 Q CB 0.466 29.260 28.738 0.094 0.000 1.103 311 Q HN 0.556 nan 8.270 nan 0.000 0.544 312 K N 1.528 121.970 120.400 0.069 0.000 2.764 312 K HA 0.479 4.801 4.320 0.002 0.000 0.239 312 K C -1.313 175.337 176.600 0.082 0.000 1.048 312 K CA -0.176 56.148 56.287 0.062 0.000 1.057 312 K CB 1.109 33.646 32.500 0.062 0.000 1.251 312 K HN 0.252 nan 8.250 nan 0.000 0.524 313 A N 2.306 125.170 122.820 0.073 0.000 2.507 313 A HA 0.119 4.440 4.320 0.002 0.000 0.235 313 A C 0.661 178.320 177.584 0.125 0.000 1.070 313 A CA 0.378 52.495 52.037 0.135 0.000 0.768 313 A CB 0.289 19.366 19.000 0.129 0.000 1.011 313 A HN 0.794 nan 8.150 nan 0.000 0.502 314 Q N 1.247 121.138 119.800 0.152 0.000 2.389 314 Q HA 0.232 4.573 4.340 0.002 0.000 0.204 314 Q C 0.863 176.903 176.000 0.066 0.000 0.944 314 Q CA 0.943 56.805 55.803 0.098 0.000 0.908 314 Q CB -0.851 27.951 28.738 0.106 0.000 1.002 314 Q HN 0.746 nan 8.270 nan 0.000 0.493 315 G N -0.786 108.088 108.800 0.123 0.000 2.583 315 G HA2 0.287 4.248 3.960 0.002 0.000 0.280 315 G HA3 0.287 4.248 3.960 0.002 0.000 0.280 315 G C -0.432 174.495 174.900 0.045 0.000 1.376 315 G CA -0.542 44.611 45.100 0.088 0.000 1.043 315 G HN 0.284 nan 8.290 nan 0.000 0.538 316 H N -1.122 118.100 119.070 0.254 0.000 2.482 316 H HA 0.076 4.633 4.556 0.002 0.000 0.286 316 H C 0.757 176.261 175.328 0.293 0.000 1.017 316 H CA 0.240 56.448 56.048 0.266 0.000 1.322 316 H CB 0.424 30.374 29.762 0.313 0.000 1.426 316 H HN 0.259 nan 8.280 nan 0.000 0.546 317 N N 1.477 120.448 118.700 0.452 0.000 2.415 317 N HA -0.077 4.664 4.740 0.002 0.000 0.246 317 N C -0.751 174.880 175.510 0.201 0.000 1.078 317 N CA 0.027 53.317 53.050 0.400 0.000 0.942 317 N CB 0.046 38.864 38.487 0.552 0.000 1.140 317 N HN 0.206 nan 8.380 nan 0.000 0.501 318 N N 3.018 121.740 118.700 0.036 0.000 3.303 318 N HA 0.109 4.850 4.740 0.002 0.000 0.304 318 N C 0.375 175.674 175.510 -0.352 0.000 1.302 318 N CA 0.413 53.393 53.050 -0.117 0.000 1.213 318 N CB -0.499 37.960 38.487 -0.046 0.000 1.481 318 N HN 0.827 nan 8.380 nan 0.000 0.546 319 G N 1.523 109.821 108.800 -0.836 0.000 2.176 319 G HA2 -0.220 3.741 3.960 0.002 0.000 0.252 319 G HA3 -0.220 3.741 3.960 0.002 0.000 0.252 319 G C 0.091 174.758 174.900 -0.387 0.000 1.024 319 G CA -0.372 44.078 45.100 -1.084 0.000 0.755 319 G HN 0.425 nan 8.290 nan 0.000 0.507 320 I N 0.907 121.312 120.570 -0.275 0.000 2.363 320 I HA 0.161 4.332 4.170 0.002 0.000 0.292 320 I C 1.155 177.096 176.117 -0.294 0.000 1.075 320 I CA -0.940 60.125 61.300 -0.392 0.000 1.333 320 I CB 0.489 38.022 38.000 -0.779 0.000 1.415 320 I HN 0.157 nan 8.210 nan 0.000 0.502 321 C N 6.633 125.874 119.300 -0.098 0.000 2.896 321 C HA 0.092 4.553 4.460 0.002 0.000 0.499 321 C C 0.666 175.688 174.990 0.053 0.000 1.022 321 C CA -1.068 57.992 59.018 0.070 0.000 1.127 321 C CB -2.305 25.517 27.740 0.137 0.000 1.452 321 C HN 0.603 nan 8.230 nan 0.000 0.580 322 W N 0.634 122.016 121.300 0.137 0.000 2.314 322 W HA 0.337 4.999 4.660 0.002 0.000 0.339 322 W C 1.409 177.899 176.519 -0.048 0.000 1.293 322 W CA 1.286 58.655 57.345 0.040 0.000 1.288 322 W CB 0.233 29.695 29.460 0.003 0.000 1.186 322 W HN 0.892 nan 8.180 nan 0.000 0.566 323 G N 2.528 111.418 108.800 0.150 0.000 2.155 323 G HA2 -0.437 3.525 3.960 0.002 0.000 0.257 323 G HA3 -0.437 3.525 3.960 0.002 0.000 0.257 323 G C 0.446 175.228 174.900 -0.197 0.000 0.983 323 G CA 0.217 45.242 45.100 -0.126 0.000 0.676 323 G HN 0.880 nan 8.290 nan 0.000 0.528 324 N N -1.018 117.678 118.700 -0.007 0.000 2.741 324 N HA -0.187 4.554 4.740 0.002 0.000 0.250 324 N C 0.100 175.629 175.510 0.032 0.000 1.115 324 N CA 1.918 54.975 53.050 0.011 0.000 0.724 324 N CB -1.866 36.613 38.487 -0.014 0.000 1.090 324 N HN 0.891 nan 8.380 nan 0.000 0.558 325 H N -0.230 118.848 119.070 0.013 0.000 2.615 325 H HA 0.759 5.316 4.556 0.002 0.000 0.346 325 H C 0.040 175.365 175.328 -0.004 0.000 1.200 325 H CA -0.795 55.243 56.048 -0.016 0.000 1.264 325 H CB 1.959 31.727 29.762 0.009 0.000 1.699 325 H HN -0.009 nan 8.280 nan 0.000 0.567 326 L N 1.557 122.833 121.223 0.088 0.000 2.710 326 L HA 0.172 4.513 4.340 0.002 0.000 0.262 326 L C -1.289 175.579 176.870 -0.003 0.000 0.940 326 L CA -0.226 54.655 54.840 0.068 0.000 0.944 326 L CB 1.709 43.798 42.059 0.051 0.000 1.348 326 L HN 0.547 nan 8.230 nan 0.000 0.425 327 S N 2.879 118.567 115.700 -0.020 0.000 2.442 327 S HA 0.610 5.082 4.470 0.002 0.000 0.297 327 S C -0.420 174.214 174.600 0.057 0.000 1.131 327 S CA -0.434 57.727 58.200 -0.064 0.000 1.092 327 S CB 1.772 64.854 63.200 -0.196 0.000 0.998 327 S HN 0.305 nan 8.310 nan 0.000 0.478 328 V N 4.149 124.154 119.914 0.152 0.000 2.350 328 V HA 0.369 4.490 4.120 0.002 0.000 0.285 328 V C 0.095 176.347 176.094 0.263 0.000 1.014 328 V CA -0.597 61.853 62.300 0.249 0.000 0.831 328 V CB 1.554 33.576 31.823 0.332 0.000 1.000 328 V HN 0.847 nan 8.190 nan 0.000 0.433 329 T N 4.709 119.388 114.554 0.208 0.000 2.837 329 T HA 0.700 5.051 4.350 0.002 0.000 0.285 329 T C -0.330 174.534 174.700 0.273 0.000 0.984 329 T CA -0.322 61.896 62.100 0.197 0.000 1.049 329 T CB 1.653 70.615 68.868 0.156 0.000 0.947 329 T HN 0.374 nan 8.240 nan 0.000 0.472 330 V N 3.078 123.143 119.914 0.251 0.000 2.888 330 V HA 0.620 4.741 4.120 0.002 0.000 0.309 330 V C -0.894 175.331 176.094 0.217 0.000 1.114 330 V CA -0.771 61.703 62.300 0.289 0.000 0.940 330 V CB 2.413 34.399 31.823 0.271 0.000 1.021 330 V HN 0.686 nan 8.190 nan 0.000 0.426 331 V N 2.841 122.900 119.914 0.242 0.000 2.612 331 V HA 0.620 4.741 4.120 0.002 0.000 0.301 331 V C -1.507 174.715 176.094 0.213 0.000 1.059 331 V CA -0.337 62.028 62.300 0.109 0.000 0.886 331 V CB 2.016 33.803 31.823 -0.060 0.000 1.007 331 V HN 0.999 nan 8.190 nan 0.000 0.426 332 D N 2.522 122.991 120.400 0.114 0.000 2.478 332 D HA 0.346 4.988 4.640 0.002 0.000 0.240 332 D C 0.655 176.952 176.300 -0.005 0.000 1.364 332 D CA 0.168 54.253 54.000 0.141 0.000 0.987 332 D CB 2.148 42.977 40.800 0.047 0.000 1.328 332 D HN 0.587 nan 8.370 nan 0.000 0.584 333 T N -0.694 113.834 114.554 -0.043 0.000 3.086 333 T HA 0.013 4.364 4.350 0.002 0.000 0.250 333 T C 1.543 176.186 174.700 -0.095 0.000 1.074 333 T CA 0.705 62.665 62.100 -0.235 0.000 0.988 333 T CB -0.175 68.479 68.868 -0.357 0.000 0.988 333 T HN 0.332 nan 8.240 nan 0.000 0.530 334 T N 0.023 114.584 114.554 0.011 0.000 3.163 334 T HA 0.131 4.482 4.350 0.002 0.000 0.260 334 T C 1.221 175.932 174.700 0.019 0.000 1.156 334 T CA 0.064 62.187 62.100 0.039 0.000 1.072 334 T CB -0.371 68.545 68.868 0.081 0.000 0.937 334 T HN 0.438 nan 8.240 nan 0.000 0.528 335 R N 0.956 121.453 120.500 -0.005 0.000 2.734 335 R HA 0.240 4.581 4.340 0.002 0.000 0.395 335 R C 0.647 176.996 176.300 0.083 0.000 1.096 335 R CA 0.085 56.190 56.100 0.008 0.000 1.071 335 R CB 0.687 30.960 30.300 -0.045 0.000 1.348 335 R HN 0.439 nan 8.270 nan 0.000 0.600 336 S N -0.989 114.725 115.700 0.023 0.000 2.618 336 S HA 0.014 4.485 4.470 0.002 0.000 0.242 336 S C 0.604 175.146 174.600 -0.096 0.000 0.972 336 S CA -0.555 57.612 58.200 -0.056 0.000 1.004 336 S CB -0.063 62.971 63.200 -0.277 0.000 0.778 336 S HN 0.116 nan 8.310 nan 0.000 0.459 337 T N 2.647 117.230 114.554 0.049 0.000 2.867 337 T HA 0.117 4.468 4.350 0.002 0.000 0.297 337 T C -0.110 174.606 174.700 0.026 0.000 0.989 337 T CA -0.204 61.911 62.100 0.024 0.000 1.159 337 T CB -0.225 68.669 68.868 0.044 0.000 0.928 337 T HN 0.442 nan 8.240 nan 0.000 0.538 338 N N 3.855 122.518 118.700 -0.063 0.000 2.645 338 N HA 0.260 5.002 4.740 0.002 0.000 0.233 338 N C 0.510 175.988 175.510 -0.054 0.000 1.058 338 N CA -0.576 52.414 53.050 -0.100 0.000 0.942 338 N CB 0.434 38.803 38.487 -0.198 0.000 1.210 338 N HN 0.669 nan 8.380 nan 0.000 0.512 339 M N -0.434 119.161 119.600 -0.008 0.000 2.232 339 M HA 0.256 4.737 4.480 0.002 0.000 0.321 339 M C -0.008 176.273 176.300 -0.032 0.000 1.101 339 M CA 0.205 55.498 55.300 -0.013 0.000 1.181 339 M CB 0.324 32.925 32.600 0.002 0.000 1.432 339 M HN 0.031 nan 8.290 nan 0.000 0.457 340 T N 3.381 117.927 114.554 -0.013 0.000 2.863 340 T HA 0.822 5.173 4.350 0.002 0.000 0.285 340 T C -0.742 173.975 174.700 0.028 0.000 1.009 340 T CA -0.934 61.167 62.100 0.003 0.000 0.989 340 T CB 1.390 70.257 68.868 -0.001 0.000 1.004 340 T HN 0.698 nan 8.240 nan 0.000 0.455 341 L N 0.740 122.007 121.223 0.073 0.000 2.505 341 L HA 0.953 5.294 4.340 0.002 0.000 0.259 341 L C -0.950 176.025 176.870 0.175 0.000 0.952 341 L CA -1.139 53.755 54.840 0.090 0.000 0.840 341 L CB 1.467 43.567 42.059 0.068 0.000 1.358 341 L HN 0.835 nan 8.230 nan 0.000 0.409 342 C N 1.159 120.541 119.300 0.136 0.000 2.698 342 C HA 1.000 5.461 4.460 0.002 0.000 0.309 342 C C 0.161 175.263 174.990 0.187 0.000 1.186 342 C CA 0.116 59.240 59.018 0.177 0.000 1.474 342 C CB 0.889 28.666 27.740 0.061 0.000 2.020 342 C HN 1.306 nan 8.230 nan 0.000 0.474 343 A N 3.176 126.156 122.820 0.266 0.000 2.350 343 A HA 0.888 5.209 4.320 0.002 0.000 0.324 343 A C 0.204 177.949 177.584 0.269 0.000 1.118 343 A CA 0.020 52.194 52.037 0.228 0.000 0.783 343 A CB 1.096 20.214 19.000 0.197 0.000 1.236 343 A HN 1.932 nan 8.150 nan 0.000 0.457 344 S N 0.417 116.266 115.700 0.248 0.000 2.652 344 S HA 0.537 5.008 4.470 0.002 0.000 0.270 344 S C 0.161 174.765 174.600 0.007 0.000 1.243 344 S CA -0.142 58.146 58.200 0.146 0.000 0.999 344 S CB 1.338 64.612 63.200 0.123 0.000 0.973 344 S HN 0.965 nan 8.310 nan 0.000 0.544 345 V N 0.268 120.110 119.914 -0.120 0.000 3.382 345 V HA 0.317 4.439 4.120 0.002 0.000 0.296 345 V C 0.204 176.224 176.094 -0.124 0.000 1.529 345 V CA -0.073 62.175 62.300 -0.087 0.000 1.048 345 V CB 0.317 32.097 31.823 -0.072 0.000 0.878 345 V HN 0.906 nan 8.190 nan 0.000 0.442 346 S N -0.271 115.310 115.700 -0.198 0.000 2.801 346 S HA 0.213 4.684 4.470 0.002 0.000 0.236 346 S C 0.163 174.662 174.600 -0.167 0.000 0.852 346 S CA -0.626 57.471 58.200 -0.171 0.000 1.089 346 S CB 0.116 63.200 63.200 -0.192 0.000 1.376 346 S HN 0.345 nan 8.310 nan 0.000 0.470 347 K N 1.981 122.309 120.400 -0.120 0.000 2.188 347 K HA 0.009 4.330 4.320 0.002 0.000 0.203 347 K C 0.830 177.409 176.600 -0.035 0.000 1.033 347 K CA 0.291 56.544 56.287 -0.058 0.000 1.296 347 K CB -0.323 32.175 32.500 -0.003 0.000 1.009 347 K HN 0.359 nan 8.250 nan 0.000 0.243 348 S N -0.509 115.161 115.700 -0.051 0.000 4.199 348 S HA 0.080 4.551 4.470 0.002 0.000 0.180 348 S C -0.222 174.364 174.600 -0.024 0.000 1.034 348 S CA 0.145 58.330 58.200 -0.023 0.000 1.276 348 S CB -0.404 62.782 63.200 -0.024 0.000 1.471 348 S HN 0.506 nan 8.310 nan 0.000 0.439 349 A N 2.040 124.828 122.820 -0.054 0.000 2.577 349 A HA 0.406 4.727 4.320 0.002 0.000 0.233 349 A C 0.321 177.895 177.584 -0.017 0.000 1.076 349 A CA 1.017 53.027 52.037 -0.046 0.000 0.767 349 A CB -0.374 18.577 19.000 -0.082 0.000 1.017 349 A HN 0.461 nan 8.150 nan 0.000 0.511 350 T N 2.026 116.587 114.554 0.012 0.000 2.769 350 T HA 0.227 4.578 4.350 0.002 0.000 0.293 350 T C -0.054 174.702 174.700 0.094 0.000 0.931 350 T CA 0.629 62.767 62.100 0.063 0.000 1.139 350 T CB -0.611 68.293 68.868 0.061 0.000 0.881 350 T HN 0.470 nan 8.240 nan 0.000 0.532 351 Y N 3.857 124.191 120.300 0.058 0.000 2.501 351 Y HA -0.245 4.306 4.550 0.002 0.000 0.409 351 Y C 0.363 176.310 175.900 0.078 0.000 1.119 351 Y CA 0.888 59.046 58.100 0.097 0.000 1.469 351 Y CB -0.519 37.996 38.460 0.092 0.000 1.192 351 Y HN 0.580 nan 8.280 nan 0.000 0.433 352 T N 6.010 120.333 114.554 -0.384 0.000 2.949 352 T HA 0.174 4.526 4.350 0.002 0.000 0.300 352 T C 0.881 175.418 174.700 -0.273 0.000 0.988 352 T CA -0.488 61.482 62.100 -0.216 0.000 0.993 352 T CB 1.108 69.880 68.868 -0.160 0.000 0.984 352 T HN 0.686 nan 8.240 nan 0.000 0.442 353 N N 1.639 120.284 118.700 -0.091 0.000 2.091 353 N HA -0.207 4.535 4.740 0.002 0.000 0.193 353 N C 2.138 177.641 175.510 -0.012 0.000 1.021 353 N CA 1.659 54.724 53.050 0.024 0.000 0.862 353 N CB 0.029 38.568 38.487 0.087 0.000 1.018 353 N HN 0.644 nan 8.380 nan 0.000 0.429 354 S N 0.219 115.879 115.700 -0.067 0.000 2.493 354 S HA -0.119 4.352 4.470 0.002 0.000 0.243 354 S C 0.921 175.420 174.600 -0.168 0.000 0.991 354 S CA 1.195 59.345 58.200 -0.084 0.000 0.957 354 S CB -0.098 63.059 63.200 -0.073 0.000 0.756 354 S HN 0.212 nan 8.310 nan 0.000 0.521 355 D N 0.364 120.560 120.400 -0.340 0.000 2.371 355 D HA 0.166 4.808 4.640 0.002 0.000 0.221 355 D C -0.392 175.464 176.300 -0.739 0.000 0.986 355 D CA 0.673 54.307 54.000 -0.611 0.000 0.899 355 D CB -0.051 40.174 40.800 -0.959 0.000 0.902 355 D HN 0.611 nan 8.370 nan 0.000 0.530 356 Y N -0.640 119.606 120.300 -0.089 0.000 2.545 356 Y HA 0.433 4.984 4.550 0.002 0.000 0.348 356 Y C 0.192 176.060 175.900 -0.054 0.000 1.002 356 Y CA -1.227 56.842 58.100 -0.052 0.000 1.039 356 Y CB 1.842 40.273 38.460 -0.049 0.000 1.271 356 Y HN -0.514 nan 8.280 nan 0.000 0.467 357 K N 2.342 122.822 120.400 0.134 0.000 2.394 357 K HA 0.309 4.630 4.320 0.002 0.000 0.260 357 K C -1.034 175.458 176.600 -0.179 0.000 0.967 357 K CA -0.798 55.446 56.287 -0.071 0.000 0.855 357 K CB 1.679 34.132 32.500 -0.077 0.000 1.101 357 K HN 0.581 nan 8.250 nan 0.000 0.433 358 E N 2.426 122.475 120.200 -0.252 0.000 2.266 358 E HA 0.262 4.614 4.350 0.002 0.000 0.277 358 E C -0.663 175.696 176.600 -0.401 0.000 1.018 358 E CA -0.207 56.085 56.400 -0.180 0.000 0.840 358 E CB 1.069 30.727 29.700 -0.070 0.000 1.082 358 E HN 0.367 nan 8.360 nan 0.000 0.395 359 Y N 0.068 120.389 120.300 0.034 0.000 2.665 359 Y HA 0.469 5.021 4.550 0.003 0.000 0.336 359 Y C 0.299 176.173 175.900 -0.043 0.000 1.085 359 Y CA -1.065 57.053 58.100 0.029 0.000 1.096 359 Y CB 1.514 39.996 38.460 0.036 0.000 1.301 359 Y HN 0.202 nan 8.280 nan 0.000 0.493 360 M N 2.145 121.785 119.600 0.067 0.000 2.259 360 M HA 0.492 4.973 4.480 0.002 0.000 0.304 360 M C -1.258 174.869 176.300 -0.288 0.000 1.019 360 M CA -0.683 54.471 55.300 -0.243 0.000 0.922 360 M CB 1.971 34.194 32.600 -0.628 0.000 1.600 360 M HN 0.557 nan 8.290 nan 0.000 0.433 361 R N 1.459 121.842 120.500 -0.194 0.000 2.564 361 R HA 0.486 4.828 4.340 0.002 0.000 0.284 361 R C -1.251 175.024 176.300 -0.041 0.000 1.031 361 R CA -0.516 55.515 56.100 -0.115 0.000 0.904 361 R CB 2.089 32.361 30.300 -0.047 0.000 1.199 361 R HN 0.806 nan 8.270 nan 0.000 0.443 362 H N 0.776 119.759 119.070 -0.145 0.000 2.710 362 H HA 0.725 5.282 4.556 0.003 0.000 0.361 362 H C -1.017 174.287 175.328 -0.041 0.000 1.175 362 H CA -0.977 55.013 56.048 -0.097 0.000 1.206 362 H CB 2.184 31.889 29.762 -0.095 0.000 1.750 362 H HN 0.190 nan 8.280 nan 0.000 0.553 363 V N 2.180 121.683 119.914 -0.685 0.000 2.971 363 V HA 0.214 4.335 4.120 0.002 0.000 0.309 363 V C -1.054 174.701 176.094 -0.566 0.000 1.130 363 V CA -0.682 61.348 62.300 -0.451 0.000 0.964 363 V CB 2.234 33.935 31.823 -0.204 0.000 1.029 363 V HN 0.754 nan 8.190 nan 0.000 0.427 364 E N 1.906 121.965 120.200 -0.235 0.000 2.292 364 E HA 0.554 4.905 4.350 0.002 0.000 0.272 364 E C -1.255 175.300 176.600 -0.075 0.000 0.881 364 E CA -0.459 55.846 56.400 -0.158 0.000 0.754 364 E CB 2.108 31.872 29.700 0.105 0.000 1.201 364 E HN 0.697 nan 8.360 nan 0.000 0.425 365 E N 3.871 123.905 120.200 -0.277 0.000 2.255 365 E HA 0.391 4.743 4.350 0.002 0.000 0.256 365 E C -1.246 175.123 176.600 -0.386 0.000 0.887 365 E CA -0.383 55.908 56.400 -0.183 0.000 0.782 365 E CB 0.637 30.245 29.700 -0.153 0.000 1.214 365 E HN 0.305 nan 8.360 nan 0.000 0.417 366 F N 1.715 121.601 119.950 -0.107 0.000 2.613 366 F HA 0.466 4.994 4.527 0.002 0.000 0.342 366 F C 0.070 175.744 175.800 -0.210 0.000 1.066 366 F CA -0.657 57.218 58.000 -0.208 0.000 1.002 366 F CB 1.687 40.488 39.000 -0.331 0.000 1.319 366 F HN 0.296 nan 8.300 nan 0.000 0.495 367 D N 1.527 121.911 120.400 -0.026 0.000 2.668 367 D HA 0.181 4.822 4.640 0.002 0.000 0.234 367 D C -1.526 174.655 176.300 -0.198 0.000 1.349 367 D CA -0.106 53.834 54.000 -0.101 0.000 0.889 367 D CB 0.239 40.998 40.800 -0.068 0.000 1.520 367 D HN 0.349 nan 8.370 nan 0.000 0.521 368 L N 2.885 123.923 121.223 -0.307 0.000 2.369 368 L HA 0.301 4.642 4.340 0.002 0.000 0.279 368 L C 0.659 177.275 176.870 -0.423 0.000 1.108 368 L CA -0.034 54.529 54.840 -0.463 0.000 0.852 368 L CB 0.551 42.321 42.059 -0.481 0.000 1.169 368 L HN 0.264 nan 8.230 nan 0.000 0.452 369 Q N 3.190 122.599 119.800 -0.651 0.000 2.356 369 Q HA 0.717 5.058 4.340 0.002 0.000 0.270 369 Q C -1.400 174.094 176.000 -0.844 0.000 1.058 369 Q CA -0.747 54.753 55.803 -0.505 0.000 0.802 369 Q CB 2.295 30.883 28.738 -0.251 0.000 1.303 369 Q HN 0.313 nan 8.270 nan 0.000 0.444 370 F N 0.775 120.371 119.950 -0.589 0.000 2.740 370 F HA 0.695 5.224 4.527 0.002 0.000 0.357 370 F C -0.260 175.021 175.800 -0.865 0.000 1.141 370 F CA -1.406 56.155 58.000 -0.730 0.000 1.044 370 F CB 1.458 39.925 39.000 -0.888 0.000 1.430 370 F HN 0.405 nan 8.300 nan 0.000 0.518 371 I N 1.287 121.416 120.570 -0.734 0.000 2.599 371 I HA 0.271 4.442 4.170 0.002 0.000 0.285 371 I C -1.653 174.065 176.117 -0.665 0.000 1.168 371 I CA -0.166 60.768 61.300 -0.610 0.000 1.060 371 I CB 1.477 39.206 38.000 -0.451 0.000 1.249 371 I HN 0.312 nan 8.210 nan 0.000 0.442 372 F N 3.824 123.633 119.950 -0.236 0.000 2.483 372 F HA 0.549 5.078 4.527 0.002 0.000 0.329 372 F C 0.294 176.191 175.800 0.161 0.000 1.064 372 F CA -0.621 57.329 58.000 -0.084 0.000 0.986 372 F CB 1.471 40.285 39.000 -0.310 0.000 1.218 372 F HN 0.345 nan 8.300 nan 0.000 0.484 373 Q N 2.485 122.538 119.800 0.421 0.000 2.325 373 Q HA 0.446 4.787 4.340 0.002 0.000 0.270 373 Q C -1.507 174.626 176.000 0.221 0.000 1.020 373 Q CA -1.161 54.715 55.803 0.122 0.000 0.785 373 Q CB 1.896 30.549 28.738 -0.143 0.000 1.259 373 Q HN 0.718 nan 8.270 nan 0.000 0.452 374 L N 3.887 125.209 121.223 0.166 0.000 2.499 374 L HA 0.219 4.560 4.340 0.002 0.000 0.273 374 L C -1.201 175.535 176.870 -0.224 0.000 1.195 374 L CA 0.648 55.398 54.840 -0.151 0.000 0.882 374 L CB 0.442 42.387 42.059 -0.190 0.000 1.133 374 L HN 0.857 nan 8.230 nan 0.000 0.483 375 C N 2.585 121.711 119.300 -0.290 0.000 2.971 375 C HA 0.897 5.358 4.460 0.002 0.000 0.310 375 C C 0.046 174.872 174.990 -0.274 0.000 1.285 375 C CA -0.485 58.393 59.018 -0.234 0.000 1.593 375 C CB 1.805 29.435 27.740 -0.183 0.000 2.076 375 C HN 0.946 nan 8.230 nan 0.000 0.472 376 S N 0.082 115.663 115.700 -0.198 0.000 2.667 376 S HA 0.894 5.365 4.470 0.002 0.000 0.292 376 S C -1.394 173.166 174.600 -0.068 0.000 1.126 376 S CA -0.550 57.543 58.200 -0.179 0.000 0.881 376 S CB 1.132 64.229 63.200 -0.171 0.000 1.132 376 S HN 0.650 nan 8.310 nan 0.000 0.492 377 I N 1.921 122.466 120.570 -0.041 0.000 2.560 377 I HA 0.224 4.395 4.170 0.002 0.000 0.283 377 I C -0.329 175.815 176.117 0.044 0.000 1.115 377 I CA -0.553 60.784 61.300 0.061 0.000 1.066 377 I CB 2.309 40.418 38.000 0.181 0.000 1.221 377 I HN 0.887 nan 8.210 nan 0.000 0.450 378 T N 4.255 118.852 114.554 0.071 0.000 2.769 378 T HA 0.360 4.711 4.350 0.002 0.000 0.293 378 T C 0.220 174.965 174.700 0.075 0.000 0.931 378 T CA -0.424 61.709 62.100 0.054 0.000 1.139 378 T CB 0.448 69.347 68.868 0.051 0.000 0.881 378 T HN 0.395 nan 8.240 nan 0.000 0.532 379 L N 4.327 125.583 121.223 0.054 0.000 2.376 379 L HA 0.167 4.508 4.340 0.002 0.000 0.250 379 L C 1.340 178.250 176.870 0.066 0.000 1.335 379 L CA -0.620 54.271 54.840 0.086 0.000 1.214 379 L CB -1.032 41.075 42.059 0.081 0.000 1.395 379 L HN 0.873 nan 8.230 nan 0.000 0.424 380 S N 0.119 115.859 115.700 0.067 0.000 2.624 380 S HA 0.412 4.883 4.470 0.002 0.000 0.263 380 S C 1.461 176.087 174.600 0.044 0.000 1.287 380 S CA -0.197 58.030 58.200 0.046 0.000 0.990 380 S CB 1.732 64.957 63.200 0.042 0.000 0.950 380 S HN 0.438 nan 8.310 nan 0.000 0.561 381 A N 1.403 124.240 122.820 0.028 0.000 1.884 381 A HA -0.222 4.100 4.320 0.002 0.000 0.219 381 A C 2.213 179.812 177.584 0.024 0.000 1.197 381 A CA 2.027 54.077 52.037 0.021 0.000 0.637 381 A CB -1.489 17.517 19.000 0.010 0.000 0.827 381 A HN 1.037 nan 8.150 nan 0.000 0.450 382 E N -0.367 119.846 120.200 0.022 0.000 2.077 382 E HA -0.124 4.227 4.350 0.002 0.000 0.193 382 E C 1.776 178.393 176.600 0.029 0.000 0.989 382 E CA 1.510 57.923 56.400 0.021 0.000 0.800 382 E CB -0.659 29.045 29.700 0.007 0.000 0.746 382 E HN 0.308 nan 8.360 nan 0.000 0.452 383 V N 1.157 121.091 119.914 0.034 0.000 2.343 383 V HA -0.273 3.848 4.120 0.002 0.000 0.247 383 V C 2.509 178.656 176.094 0.088 0.000 1.051 383 V CA 2.041 64.367 62.300 0.042 0.000 1.036 383 V CB -0.493 31.394 31.823 0.106 0.000 0.654 383 V HN 0.232 nan 8.190 nan 0.000 0.451 384 M N 0.293 119.949 119.600 0.092 0.000 2.108 384 M HA -0.146 4.335 4.480 0.002 0.000 0.261 384 M C 2.037 178.382 176.300 0.075 0.000 1.066 384 M CA 2.140 57.498 55.300 0.096 0.000 1.107 384 M CB -0.626 32.016 32.600 0.070 0.000 1.356 384 M HN 0.324 nan 8.290 nan 0.000 0.406 385 A N -1.100 121.754 122.820 0.058 0.000 1.835 385 A HA -0.227 4.094 4.320 0.002 0.000 0.215 385 A C 2.079 179.712 177.584 0.081 0.000 1.199 385 A CA 1.861 53.930 52.037 0.053 0.000 0.615 385 A CB -1.568 17.456 19.000 0.040 0.000 0.838 385 A HN 0.635 nan 8.150 nan 0.000 0.444 386 Y N 0.752 121.017 120.300 -0.058 0.000 2.062 386 Y HA -0.301 4.250 4.550 0.002 0.000 0.276 386 Y C 2.097 177.921 175.900 -0.127 0.000 1.189 386 Y CA 2.165 60.207 58.100 -0.097 0.000 1.130 386 Y CB -0.369 37.967 38.460 -0.208 0.000 0.959 386 Y HN 0.301 nan 8.280 nan 0.000 0.499 387 I N -0.696 119.825 120.570 -0.082 0.000 2.179 387 I HA -0.377 3.794 4.170 0.002 0.000 0.242 387 I C 2.628 178.562 176.117 -0.305 0.000 1.088 387 I CA 1.852 62.992 61.300 -0.266 0.000 1.357 387 I CB -0.815 37.096 38.000 -0.147 0.000 1.051 387 I HN 0.424 nan 8.210 nan 0.000 0.409 388 H N 0.975 119.915 119.070 -0.217 0.000 2.422 388 H HA -0.155 4.403 4.556 0.002 0.000 0.298 388 H C 2.012 177.213 175.328 -0.211 0.000 1.098 388 H CA 2.034 57.965 56.048 -0.195 0.000 1.315 388 H CB 0.142 29.835 29.762 -0.114 0.000 1.382 388 H HN 0.255 nan 8.280 nan 0.000 0.523 389 T N 0.791 115.247 114.554 -0.163 0.000 2.937 389 T HA -0.057 4.294 4.350 0.002 0.000 0.260 389 T C 2.180 176.704 174.700 -0.294 0.000 1.051 389 T CA 0.976 62.974 62.100 -0.169 0.000 1.141 389 T CB -0.004 68.823 68.868 -0.070 0.000 0.879 389 T HN 0.331 nan 8.240 nan 0.000 0.459 390 M N 1.067 120.366 119.600 -0.501 0.000 2.062 390 M HA 0.028 4.510 4.480 0.002 0.000 0.259 390 M C 0.619 176.481 176.300 -0.729 0.000 1.076 390 M CA 1.562 56.341 55.300 -0.868 0.000 1.122 390 M CB 0.200 32.071 32.600 -1.216 0.000 1.312 390 M HN 0.067 nan 8.290 nan 0.000 0.412 391 N N -0.128 118.174 118.700 -0.663 0.000 2.685 391 N HA 0.222 4.963 4.740 0.002 0.000 0.252 391 N C -2.338 172.863 175.510 -0.515 0.000 1.261 391 N CA -1.296 51.419 53.050 -0.558 0.000 0.768 391 N CB 1.391 39.513 38.487 -0.609 0.000 1.304 391 N HN 0.051 nan 8.380 nan 0.000 0.536 392 P HA -0.180 nan 4.420 nan 0.000 0.217 392 P C 1.063 178.154 177.300 -0.348 0.000 1.148 392 P CA 1.217 64.030 63.100 -0.479 0.000 0.834 392 P CB 0.424 31.794 31.700 -0.550 0.000 0.783 393 S N 0.368 115.869 115.700 -0.331 0.000 2.359 393 S HA -0.133 4.338 4.470 0.002 0.000 0.223 393 S C 2.195 176.578 174.600 -0.361 0.000 1.039 393 S CA 1.690 59.720 58.200 -0.284 0.000 1.042 393 S CB -1.500 61.549 63.200 -0.251 0.000 0.915 393 S HN -0.003 nan 8.310 nan 0.000 0.439 394 V N 2.217 121.840 119.914 -0.486 0.000 2.277 394 V HA -0.270 3.852 4.120 0.002 0.000 0.255 394 V C 2.196 177.754 176.094 -0.895 0.000 1.074 394 V CA 1.932 63.792 62.300 -0.734 0.000 1.058 394 V CB -0.844 30.440 31.823 -0.897 0.000 0.656 394 V HN 0.403 nan 8.190 nan 0.000 0.449 395 L N -0.647 120.241 121.223 -0.558 0.000 2.044 395 L HA -0.126 4.215 4.340 0.002 0.000 0.205 395 L C 2.594 179.396 176.870 -0.114 0.000 1.075 395 L CA 1.521 56.204 54.840 -0.262 0.000 0.747 395 L CB -0.649 41.363 42.059 -0.078 0.000 0.903 395 L HN 0.352 nan 8.230 nan 0.000 0.435 396 E N 0.058 120.178 120.200 -0.133 0.000 2.273 396 E HA -0.237 4.115 4.350 0.002 0.000 0.198 396 E C 1.332 177.899 176.600 -0.055 0.000 1.002 396 E CA 1.129 57.487 56.400 -0.070 0.000 0.828 396 E CB -0.055 29.593 29.700 -0.087 0.000 0.747 396 E HN 0.519 nan 8.360 nan 0.000 0.491 397 D N -0.406 119.925 120.400 -0.115 0.000 2.201 397 D HA -0.073 4.569 4.640 0.002 0.000 0.209 397 D C 0.312 176.674 176.300 0.102 0.000 0.961 397 D CA 0.361 54.328 54.000 -0.055 0.000 0.861 397 D CB -0.132 40.586 40.800 -0.138 0.000 0.997 397 D HN 0.169 nan 8.370 nan 0.000 0.486 398 W N 3.233 124.530 121.300 -0.005 0.000 1.929 398 W HA 0.140 4.801 4.660 0.002 0.000 0.513 398 W C -0.004 176.517 176.519 0.004 0.000 0.800 398 W CA -0.094 57.255 57.345 0.007 0.000 2.023 398 W CB -1.820 27.655 29.460 0.025 0.000 1.670 398 W HN -0.068 nan 8.180 nan 0.000 0.257 434 Q N 0.305 120.096 119.800 -0.015 0.000 2.248 434 Q HA 0.478 4.820 4.340 0.002 0.000 0.263 434 Q C -1.201 174.795 176.000 -0.007 0.000 1.007 434 Q CA -0.475 55.323 55.803 -0.009 0.000 0.877 434 Q CB 1.656 30.383 28.738 -0.019 0.000 1.315 434 Q HN 0.597 nan 8.270 nan 0.000 0.454 435 D N 2.202 122.609 120.400 0.012 0.000 2.295 435 D HA 0.202 4.843 4.640 0.002 0.000 0.248 435 D C -1.658 174.631 176.300 -0.018 0.000 1.154 435 D CA -1.820 52.199 54.000 0.033 0.000 0.857 435 D CB 1.285 42.135 40.800 0.082 0.000 1.117 435 D HN 0.399 nan 8.370 nan 0.000 0.468 436 P HA -0.115 nan 4.420 nan 0.000 0.231 436 P C -0.138 176.878 177.300 -0.474 0.000 1.158 436 P CA 0.855 63.756 63.100 -0.331 0.000 0.763 436 P CB 0.074 31.494 31.700 -0.467 0.000 0.805 437 Y N -1.070 119.284 120.300 0.089 0.000 2.720 437 Y HA 0.263 4.815 4.550 0.002 0.000 0.264 437 Y C 1.904 177.876 175.900 0.120 0.000 0.989 437 Y CA -0.704 57.478 58.100 0.137 0.000 1.100 437 Y CB 0.608 39.235 38.460 0.278 0.000 1.196 437 Y HN -0.230 nan 8.280 nan 0.000 0.631 438 K N 0.717 121.216 120.400 0.164 0.000 2.097 438 K HA -0.160 4.161 4.320 0.002 0.000 0.205 438 K C 0.725 177.365 176.600 0.066 0.000 1.050 438 K CA 2.029 58.379 56.287 0.105 0.000 0.938 438 K CB 0.143 32.676 32.500 0.055 0.000 0.718 438 K HN 0.440 nan 8.250 nan 0.000 0.442 439 D N 1.026 121.459 120.400 0.055 0.000 2.144 439 D HA -0.101 4.541 4.640 0.002 0.000 0.200 439 D C 1.098 177.369 176.300 -0.047 0.000 0.978 439 D CA 0.783 54.788 54.000 0.008 0.000 0.833 439 D CB -0.048 40.759 40.800 0.012 0.000 0.961 439 D HN 0.316 nan 8.370 nan 0.000 0.470 440 M N 0.951 120.516 119.600 -0.057 0.000 2.232 440 M HA 0.110 4.591 4.480 0.002 0.000 0.321 440 M C 0.433 176.450 176.300 -0.471 0.000 1.101 440 M CA 0.142 55.263 55.300 -0.298 0.000 1.181 440 M CB 0.555 32.923 32.600 -0.387 0.000 1.432 440 M HN -0.208 nan 8.290 nan 0.000 0.457 441 S N 1.202 116.499 115.700 -0.673 0.000 2.498 441 S HA 0.795 5.266 4.470 0.002 0.000 0.317 441 S C -1.057 173.131 174.600 -0.686 0.000 1.090 441 S CA -0.817 57.073 58.200 -0.516 0.000 1.089 441 S CB 0.472 63.511 63.200 -0.270 0.000 0.997 441 S HN 0.536 nan 8.310 nan 0.000 0.470 442 F N 0.710 120.636 119.950 -0.040 0.000 2.593 442 F HA 0.521 5.050 4.527 0.002 0.000 0.320 442 F C -0.263 175.569 175.800 0.053 0.000 1.060 442 F CA -1.266 56.719 58.000 -0.025 0.000 0.940 442 F CB 1.012 39.989 39.000 -0.038 0.000 1.268 442 F HN 0.651 nan 8.300 nan 0.000 0.475 443 W N 4.068 125.397 121.300 0.049 0.000 2.497 443 W HA 0.212 4.873 4.660 0.002 0.000 0.354 443 W C -0.289 176.308 176.519 0.130 0.000 1.111 443 W CA -0.617 56.743 57.345 0.025 0.000 1.510 443 W CB -0.076 29.306 29.460 -0.130 0.000 1.466 443 W HN 0.477 nan 8.180 nan 0.000 0.409 444 E N 3.701 124.162 120.200 0.436 0.000 2.415 444 E HA 0.035 4.386 4.350 0.002 0.000 0.260 444 E C -0.545 176.280 176.600 0.374 0.000 1.016 444 E CA 0.253 56.841 56.400 0.313 0.000 0.924 444 E CB 1.499 31.315 29.700 0.194 0.000 0.961 444 E HN 0.126 nan 8.360 nan 0.000 0.459 445 V N 4.714 124.770 119.914 0.236 0.000 2.349 445 V HA 0.095 4.216 4.120 0.002 0.000 0.284 445 V C 0.084 176.225 176.094 0.078 0.000 1.014 445 V CA -0.951 61.445 62.300 0.159 0.000 0.826 445 V CB 1.375 33.242 31.823 0.074 0.000 1.009 445 V HN 0.459 nan 8.190 nan 0.000 0.431 446 N N 4.819 123.568 118.700 0.083 0.000 2.422 446 N HA 0.377 5.118 4.740 0.002 0.000 0.264 446 N C 0.080 175.605 175.510 0.026 0.000 1.063 446 N CA -0.179 52.896 53.050 0.041 0.000 0.959 446 N CB 1.162 39.681 38.487 0.054 0.000 1.087 446 N HN 0.629 nan 8.380 nan 0.000 0.483 447 L N 3.186 124.398 121.223 -0.018 0.000 3.014 447 L HA 0.228 4.570 4.340 0.002 0.000 0.263 447 L C 1.578 178.428 176.870 -0.034 0.000 1.207 447 L CA -0.118 54.728 54.840 0.011 0.000 1.017 447 L CB 0.154 42.226 42.059 0.022 0.000 1.360 447 L HN 0.524 nan 8.230 nan 0.000 0.560 448 K N 0.849 121.196 120.400 -0.087 0.000 2.009 448 K HA -0.197 4.125 4.320 0.002 0.000 0.210 448 K C 1.107 177.677 176.600 -0.049 0.000 1.049 448 K CA 1.537 57.735 56.287 -0.148 0.000 0.929 448 K CB 0.087 32.539 32.500 -0.080 0.000 0.714 448 K HN 0.094 nan 8.250 nan 0.000 0.440 449 E N 0.260 120.486 120.200 0.042 0.000 2.359 449 E HA 0.006 4.357 4.350 0.002 0.000 0.187 449 E C 0.472 177.163 176.600 0.152 0.000 1.081 449 E CA 0.185 56.648 56.400 0.105 0.000 0.929 449 E CB 0.430 30.187 29.700 0.095 0.000 1.086 449 E HN 0.033 nan 8.360 nan 0.000 0.462 450 K N -0.429 120.076 120.400 0.174 0.000 2.358 450 K HA 0.143 4.464 4.320 0.002 0.000 0.200 450 K C -0.209 176.553 176.600 0.269 0.000 1.030 450 K CA -0.063 56.348 56.287 0.207 0.000 1.097 450 K CB 0.341 32.933 32.500 0.153 0.000 0.862 450 K HN 0.052 nan 8.250 nan 0.000 0.534 451 F N 1.100 121.041 119.950 -0.015 0.000 2.406 451 F HA 0.242 4.770 4.527 0.002 0.000 0.327 451 F C 0.912 176.849 175.800 0.227 0.000 1.153 451 F CA -0.456 57.547 58.000 0.005 0.000 1.218 451 F CB 1.003 39.869 39.000 -0.224 0.000 1.215 451 F HN -0.269 nan 8.300 nan 0.000 0.570 452 S N -0.279 115.670 115.700 0.416 0.000 2.560 452 S HA 0.313 4.784 4.470 0.002 0.000 0.283 452 S C -0.068 174.710 174.600 0.297 0.000 1.141 452 S CA -0.200 58.246 58.200 0.409 0.000 0.902 452 S CB 0.929 64.300 63.200 0.285 0.000 1.104 452 S HN 0.676 nan 8.310 nan 0.000 0.454 453 S N 2.243 118.034 115.700 0.151 0.000 2.605 453 S HA 0.267 4.738 4.470 0.002 0.000 0.217 453 S C 0.191 174.821 174.600 0.051 0.000 0.958 453 S CA -0.024 58.083 58.200 -0.155 0.000 0.919 453 S CB -0.121 62.852 63.200 -0.378 0.000 0.780 453 S HN 0.580 nan 8.310 nan 0.000 0.507 454 E N 1.877 122.191 120.200 0.190 0.000 2.232 454 E HA 0.386 4.738 4.350 0.002 0.000 0.296 454 E C 1.016 177.799 176.600 0.304 0.000 1.372 454 E CA -0.274 56.254 56.400 0.214 0.000 1.527 454 E CB -0.574 29.253 29.700 0.213 0.000 1.424 454 E HN 0.471 nan 8.360 nan 0.000 0.485 455 L N 0.751 122.118 121.223 0.241 0.000 2.030 455 L HA -0.310 4.031 4.340 0.002 0.000 0.222 455 L C 1.881 178.904 176.870 0.255 0.000 1.082 455 L CA 1.899 56.904 54.840 0.276 0.000 0.785 455 L CB -0.656 41.550 42.059 0.245 0.000 0.895 455 L HN 0.438 nan 8.230 nan 0.000 0.439 456 D N -0.616 119.868 120.400 0.140 0.000 2.403 456 D HA -0.187 4.454 4.640 0.002 0.000 0.227 456 D C 1.550 177.832 176.300 -0.030 0.000 0.995 456 D CA 0.698 54.733 54.000 0.058 0.000 0.928 456 D CB -0.103 40.713 40.800 0.026 0.000 0.887 456 D HN 0.440 nan 8.370 nan 0.000 0.529 457 Q N -0.567 119.179 119.800 -0.090 0.000 2.319 457 Q HA 0.176 4.518 4.340 0.002 0.000 0.202 457 Q C -0.504 174.948 176.000 -0.913 0.000 0.896 457 Q CA 0.120 55.633 55.803 -0.484 0.000 0.942 457 Q CB 0.355 28.705 28.738 -0.648 0.000 1.083 457 Q HN 0.314 nan 8.270 nan 0.000 0.510 458 F N 0.365 120.205 119.950 -0.184 0.000 2.565 458 F HA 0.323 4.851 4.527 0.002 0.000 0.313 458 F C -1.504 174.223 175.800 -0.122 0.000 1.091 458 F CA -2.442 55.393 58.000 -0.276 0.000 0.915 458 F CB 1.373 39.876 39.000 -0.829 0.000 1.208 458 F HN -0.253 nan 8.300 nan 0.000 0.453 459 P HA -0.231 nan 4.420 nan 0.000 0.215 459 P C 1.801 179.178 177.300 0.128 0.000 1.163 459 P CA 1.665 64.811 63.100 0.076 0.000 0.894 459 P CB 0.664 32.393 31.700 0.048 0.000 0.791 460 L N -0.839 120.489 121.223 0.175 0.000 2.141 460 L HA -0.067 4.274 4.340 0.002 0.000 0.209 460 L C 2.661 179.725 176.870 0.322 0.000 1.094 460 L CA 1.899 56.855 54.840 0.194 0.000 0.763 460 L CB -1.225 40.900 42.059 0.109 0.000 0.908 460 L HN 0.055 nan 8.230 nan 0.000 0.437 461 G N -0.499 108.498 108.800 0.329 0.000 2.433 461 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 461 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 461 G C 1.643 176.709 174.900 0.277 0.000 1.186 461 G CA 0.507 45.803 45.100 0.328 0.000 0.779 461 G HN 0.279 nan 8.290 nan 0.000 0.543 462 R N 0.343 120.952 120.500 0.181 0.000 2.083 462 R HA -0.054 4.288 4.340 0.002 0.000 0.237 462 R C 2.713 179.079 176.300 0.109 0.000 1.137 462 R CA 1.659 57.822 56.100 0.104 0.000 0.951 462 R CB -0.240 30.094 30.300 0.057 0.000 0.851 462 R HN 0.291 nan 8.270 nan 0.000 0.434 463 K N -0.423 120.082 120.400 0.175 0.000 2.103 463 K HA -0.197 4.124 4.320 0.002 0.000 0.207 463 K C 1.880 178.620 176.600 0.233 0.000 1.048 463 K CA 1.508 57.926 56.287 0.219 0.000 0.930 463 K CB -0.284 32.398 32.500 0.303 0.000 0.716 463 K HN 0.087 nan 8.250 nan 0.000 0.444 464 F N 2.025 122.045 119.950 0.116 0.000 2.014 464 F HA -0.193 4.335 4.527 0.002 0.000 0.295 464 F C 1.826 177.432 175.800 -0.323 0.000 1.145 464 F CA 1.374 59.224 58.000 -0.250 0.000 1.178 464 F CB -0.675 38.257 39.000 -0.112 0.000 0.972 464 F HN -0.139 nan 8.300 nan 0.000 0.476 465 L N -0.188 120.811 121.223 -0.373 0.000 2.010 465 L HA -0.294 4.048 4.340 0.002 0.000 0.219 465 L C 2.534 179.161 176.870 -0.406 0.000 1.077 465 L CA 1.601 56.169 54.840 -0.454 0.000 0.773 465 L CB -1.199 40.768 42.059 -0.153 0.000 0.892 465 L HN 0.336 nan 8.230 nan 0.000 0.436 466 L N -0.328 120.748 121.223 -0.244 0.000 1.944 466 L HA -0.302 4.040 4.340 0.002 0.000 0.218 466 L C 2.796 179.489 176.870 -0.295 0.000 1.075 466 L CA 1.983 56.699 54.840 -0.206 0.000 0.767 466 L CB -0.798 41.200 42.059 -0.102 0.000 0.890 466 L HN 0.326 nan 8.230 nan 0.000 0.434 467 Q N -0.323 119.283 119.800 -0.322 0.000 2.133 467 Q HA -0.231 4.111 4.340 0.002 0.000 0.208 467 Q C 2.018 177.708 176.000 -0.516 0.000 0.991 467 Q CA 2.339 57.900 55.803 -0.403 0.000 0.867 467 Q CB -0.408 27.996 28.738 -0.558 0.000 0.911 467 Q HN 0.740 nan 8.270 nan 0.000 0.417 468 S N -1.272 113.998 115.700 -0.716 0.000 2.727 468 S HA 0.149 4.620 4.470 0.002 0.000 0.226 468 S C 1.444 175.782 174.600 -0.437 0.000 0.963 468 S CA 0.852 58.670 58.200 -0.637 0.000 0.950 468 S CB -0.253 62.338 63.200 -1.016 0.000 0.779 468 S HN 0.644 nan 8.310 nan 0.000 0.532 469 G N 0.748 109.263 108.800 -0.475 0.000 3.019 469 G HA2 -0.370 3.591 3.960 0.002 0.000 0.231 469 G HA3 -0.370 3.591 3.960 0.002 0.000 0.231 469 G C 0.077 174.606 174.900 -0.618 0.000 1.225 469 G CA 1.144 45.882 45.100 -0.602 0.000 0.845 469 G HN 0.688 nan 8.290 nan 0.000 0.527 470 Y N 0.000 120.155 120.300 -0.241 0.000 2.660 470 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 470 Y CA 0.000 57.990 58.100 -0.184 0.000 1.940 470 Y CB 0.000 38.380 38.460 -0.134 0.000 1.050 470 Y HN 0.000 nan 8.280 nan 0.000 0.758