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 2df7_1_M DATA FIRST_RESID 12 DATA SEQUENCE VPFIRSLLMP TTGPASIPDD TLEKHTLRSE TSTYNLTVGD TGSGLIVFFP DATA SEQUENCE GFPGSIVGAH YTLQSNGNYK FDQMLLTAQN LPASYNYCRL VSRSLTVRSS DATA SEQUENCE TLPXXXXXLN GTINAVTFQG SLSELTDVSY NGLMSATANI NDKIGNVLVG DATA SEQUENCE EGVTVLSLPT SYDLGYVRLG DPIPAIGLDP KMVATCDSSD RPRVYTITAA DATA SEQUENCE DDYQFSSQYQ SGGVTITLFS ANIDAITSLS IGGELVFHTS VHGLALDATI DATA SEQUENCE YLIGFDGTTV ITRAVASDNG LTTGIDNLMP FNLVIPTNEI TQPITSIKLE DATA SEQUENCE IVTSKSGGQA GDQMSWSASG SLAVTIHGGN YPGALRPVTL VAYERVATGS DATA SEQUENCE VVTVAGVSNF ELIPNPELAK NLVTEYGRFD PGAMNYTKLI LSERERLGIK DATA SEQUENCE TVWPTREYTD FREYFME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.134 176.094 0.067 0.000 1.182 12 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 12 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 13 P HA -0.204 nan 4.420 nan 0.000 0.216 13 P C 1.614 178.967 177.300 0.089 0.000 1.157 13 P CA 1.563 64.708 63.100 0.076 0.000 0.880 13 P CB 0.143 31.889 31.700 0.077 0.000 0.791 14 F N 0.284 120.253 119.950 0.031 0.000 2.095 14 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 14 F C 1.980 177.811 175.800 0.051 0.000 1.104 14 F CA 1.424 59.439 58.000 0.024 0.000 1.232 14 F CB -0.685 38.311 39.000 -0.006 0.000 0.987 14 F HN -0.232 nan 8.300 nan 0.000 0.475 15 I N 0.394 120.925 120.570 -0.066 0.000 2.286 15 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 15 I C 2.548 178.586 176.117 -0.131 0.000 1.115 15 I CA 1.525 62.781 61.300 -0.074 0.000 1.392 15 I CB -1.424 36.732 38.000 0.260 0.000 1.065 15 I HN 0.229 nan 8.210 nan 0.000 0.418 16 R N 0.758 121.252 120.500 -0.010 0.000 2.081 16 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 16 R C 2.613 178.854 176.300 -0.099 0.000 1.131 16 R CA 1.992 58.099 56.100 0.012 0.000 0.960 16 R CB -0.159 30.189 30.300 0.081 0.000 0.856 16 R HN 0.206 nan 8.270 nan 0.000 0.436 17 S N 0.225 115.829 115.700 -0.159 0.000 2.368 17 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 17 S C 1.857 176.311 174.600 -0.245 0.000 1.029 17 S CA 1.102 59.198 58.200 -0.173 0.000 0.988 17 S CB -0.284 62.821 63.200 -0.159 0.000 0.838 17 S HN 0.352 nan 8.310 nan 0.000 0.462 18 L N 1.608 122.564 121.223 -0.446 0.000 1.989 18 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 18 L C 1.987 178.753 176.870 -0.172 0.000 1.071 18 L CA 1.909 56.523 54.840 -0.375 0.000 0.749 18 L CB -0.613 41.108 42.059 -0.564 0.000 0.890 18 L HN 0.391 nan 8.230 nan 0.000 0.431 19 L N -1.507 119.619 121.223 -0.163 0.000 2.341 19 L HA 0.041 4.380 4.340 -0.000 0.000 0.214 19 L C 0.742 177.636 176.870 0.041 0.000 1.115 19 L CA 0.403 55.215 54.840 -0.046 0.000 0.820 19 L CB -0.109 41.859 42.059 -0.152 0.000 0.944 19 L HN 0.257 nan 8.230 nan 0.000 0.452 20 M N -0.696 118.889 119.600 -0.024 0.000 2.720 20 M HA 0.243 4.723 4.480 -0.000 0.000 0.250 20 M C -1.983 174.316 176.300 -0.001 0.000 1.280 20 M CA -1.305 54.020 55.300 0.041 0.000 0.579 20 M CB 1.406 34.007 32.600 0.001 0.000 1.469 20 M HN -0.261 nan 8.290 nan 0.000 0.416 21 P HA -0.190 nan 4.420 nan 0.000 0.217 21 P C 1.391 178.677 177.300 -0.023 0.000 1.148 21 P CA 1.654 64.725 63.100 -0.049 0.000 0.834 21 P CB -0.237 31.418 31.700 -0.075 0.000 0.783 22 T N -4.543 110.011 114.554 -0.001 0.000 3.098 22 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 22 T C 1.443 176.150 174.700 0.012 0.000 1.145 22 T CA 1.496 63.601 62.100 0.008 0.000 1.092 22 T CB -1.510 67.370 68.868 0.020 0.000 0.908 22 T HN 0.241 nan 8.240 nan 0.000 0.526 23 T N -1.929 112.629 114.554 0.008 0.000 3.129 23 T HA 0.513 4.862 4.350 -0.000 0.000 0.251 23 T C 1.146 175.855 174.700 0.014 0.000 1.117 23 T CA 0.158 62.264 62.100 0.011 0.000 1.034 23 T CB -0.427 68.447 68.868 0.010 0.000 0.968 23 T HN 1.098 nan 8.240 nan 0.000 0.526 24 G N 1.657 110.463 108.800 0.011 0.000 2.423 24 G HA2 0.204 4.164 3.960 -0.000 0.000 0.684 24 G HA3 0.204 4.164 3.960 -0.000 0.000 0.684 24 G C -3.353 171.557 174.900 0.016 0.000 1.309 24 G CA -0.645 44.468 45.100 0.022 0.000 0.950 24 G HN 0.293 nan 8.290 nan 0.000 0.587 25 P HA 0.709 nan 4.420 nan 0.000 0.281 25 P C -0.289 177.060 177.300 0.081 0.000 1.281 25 P CA 0.422 63.554 63.100 0.052 0.000 0.811 25 P CB 1.969 33.716 31.700 0.079 0.000 1.154 26 A N 0.021 122.915 122.820 0.124 0.000 2.608 26 A HA 0.550 4.870 4.320 -0.000 0.000 0.292 26 A C -0.696 177.030 177.584 0.237 0.000 1.066 26 A CA -0.507 51.637 52.037 0.178 0.000 0.676 26 A CB 0.550 19.665 19.000 0.190 0.000 1.277 26 A HN 0.366 nan 8.150 nan 0.000 0.413 27 S N 0.601 116.437 115.700 0.228 0.000 2.565 27 S HA 0.474 4.944 4.470 -0.000 0.000 0.274 27 S C 0.259 174.875 174.600 0.027 0.000 1.309 27 S CA -0.329 57.978 58.200 0.179 0.000 1.043 27 S CB 0.301 63.663 63.200 0.269 0.000 0.939 27 S HN 0.469 nan 8.310 nan 0.000 0.504 28 I N 4.829 125.311 120.570 -0.147 0.000 2.587 28 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 28 I C -1.432 174.370 176.117 -0.526 0.000 1.134 28 I CA -1.435 59.515 61.300 -0.583 0.000 1.410 28 I CB 0.311 38.037 38.000 -0.457 0.000 1.392 28 I HN 0.431 nan 8.210 nan 0.000 0.545 29 P HA 0.017 nan 4.420 nan 0.000 0.249 29 P C -0.757 176.375 177.300 -0.280 0.000 1.686 29 P CA -0.074 62.803 63.100 -0.371 0.000 0.873 29 P CB -0.375 31.118 31.700 -0.345 0.000 1.828 30 D N -0.611 119.637 120.400 -0.253 0.000 2.509 30 D HA 0.109 4.749 4.640 -0.000 0.000 0.275 30 D C 0.433 176.713 176.300 -0.034 0.000 1.189 30 D CA -0.243 53.678 54.000 -0.133 0.000 1.098 30 D CB -0.166 40.566 40.800 -0.115 0.000 1.177 30 D HN -0.198 nan 8.370 nan 0.000 0.599 31 D N -1.410 118.990 120.400 0.000 0.000 2.395 31 D HA 0.080 4.720 4.640 -0.000 0.000 0.213 31 D C -0.099 176.230 176.300 0.049 0.000 1.110 31 D CA 0.180 54.193 54.000 0.023 0.000 0.835 31 D CB 0.231 41.042 40.800 0.019 0.000 0.965 31 D HN 0.240 nan 8.370 nan 0.000 0.505 32 T N 2.116 116.709 114.554 0.066 0.000 4.098 32 T HA 0.183 4.532 4.350 -0.000 0.000 0.291 32 T C 0.947 175.756 174.700 0.181 0.000 1.440 32 T CA -0.177 61.997 62.100 0.122 0.000 1.164 32 T CB -0.293 68.656 68.868 0.137 0.000 1.313 32 T HN 0.031 nan 8.240 nan 0.000 0.951 33 L N 3.412 124.732 121.223 0.163 0.000 2.536 33 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 33 L C 0.746 177.820 176.870 0.341 0.000 1.174 33 L CA 0.428 55.419 54.840 0.252 0.000 0.989 33 L CB -0.247 41.897 42.059 0.141 0.000 1.311 33 L HN 0.417 nan 8.230 nan 0.000 0.455 34 E N 3.046 123.442 120.200 0.327 0.000 2.256 34 E HA 0.346 4.695 4.350 -0.000 0.000 0.267 34 E C -0.736 175.875 176.600 0.017 0.000 0.892 34 E CA -1.021 55.442 56.400 0.104 0.000 0.775 34 E CB 2.589 32.170 29.700 -0.198 0.000 1.207 34 E HN 0.341 nan 8.360 nan 0.000 0.420 35 K N 3.340 123.521 120.400 -0.365 0.000 2.383 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.286 35 K C 0.146 176.641 176.600 -0.175 0.000 1.051 35 K CA 0.155 56.136 56.287 -0.510 0.000 0.974 35 K CB 0.251 32.420 32.500 -0.551 0.000 0.968 35 K HN 0.538 nan 8.250 nan 0.000 0.475 36 H N -0.322 118.676 119.070 -0.120 0.000 2.947 36 H HA 0.476 5.032 4.556 -0.000 0.000 0.290 36 H C -1.125 174.230 175.328 0.044 0.000 1.430 36 H CA -0.828 55.222 56.048 0.003 0.000 1.189 36 H CB 1.871 31.724 29.762 0.150 0.000 1.875 36 H HN 0.461 nan 8.280 nan 0.000 0.568 37 T N 0.401 115.105 114.554 0.251 0.000 2.906 37 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 37 T C -1.083 173.776 174.700 0.264 0.000 1.075 37 T CA -0.775 61.428 62.100 0.172 0.000 1.005 37 T CB 1.190 70.151 68.868 0.156 0.000 1.136 37 T HN 0.424 nan 8.240 nan 0.000 0.498 38 L N 3.779 125.119 121.223 0.195 0.000 2.322 38 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 38 L C 0.105 177.052 176.870 0.130 0.000 1.014 38 L CA -1.054 53.896 54.840 0.184 0.000 0.815 38 L CB 1.453 43.619 42.059 0.180 0.000 1.247 38 L HN 0.455 nan 8.230 nan 0.000 0.421 39 R N 1.423 122.003 120.500 0.133 0.000 2.774 39 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 39 R C -1.370 175.048 176.300 0.196 0.000 1.000 39 R CA -0.861 55.318 56.100 0.132 0.000 0.906 39 R CB 2.410 32.744 30.300 0.055 0.000 1.227 39 R HN 0.481 nan 8.270 nan 0.000 0.468 40 S N 1.252 117.052 115.700 0.166 0.000 2.473 40 S HA 0.444 4.914 4.470 -0.000 0.000 0.307 40 S C -0.847 173.866 174.600 0.188 0.000 1.094 40 S CA -0.722 57.575 58.200 0.162 0.000 1.070 40 S CB 1.851 65.109 63.200 0.096 0.000 1.019 40 S HN 0.239 nan 8.310 nan 0.000 0.480 41 E N 2.434 122.782 120.200 0.247 0.000 2.210 41 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 41 E C -0.218 176.485 176.600 0.172 0.000 0.883 41 E CA -0.459 56.075 56.400 0.223 0.000 0.761 41 E CB 1.982 31.867 29.700 0.309 0.000 1.156 41 E HN 0.715 nan 8.360 nan 0.000 0.412 42 T N -0.681 113.946 114.554 0.121 0.000 2.902 42 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 42 T C 0.215 174.981 174.700 0.109 0.000 0.992 42 T CA -0.629 61.527 62.100 0.093 0.000 1.015 42 T CB 1.078 69.979 68.868 0.056 0.000 1.044 42 T HN 0.113 nan 8.240 nan 0.000 0.520 43 S N 1.090 116.858 115.700 0.113 0.000 2.594 43 S HA 0.705 5.175 4.470 -0.000 0.000 0.296 43 S C -0.577 174.088 174.600 0.108 0.000 1.124 43 S CA -0.907 57.394 58.200 0.168 0.000 1.011 43 S CB 1.572 64.941 63.200 0.282 0.000 1.016 43 S HN 1.112 nan 8.310 nan 0.000 0.485 44 T N 1.008 115.525 114.554 -0.062 0.000 3.011 44 T HA 0.736 5.086 4.350 -0.000 0.000 0.303 44 T C -1.449 173.007 174.700 -0.407 0.000 0.997 44 T CA -0.537 61.496 62.100 -0.111 0.000 1.007 44 T CB 0.541 69.345 68.868 -0.107 0.000 1.017 44 T HN 0.420 nan 8.240 nan 0.000 0.443 45 Y N 1.177 121.488 120.300 0.018 0.000 2.504 45 Y HA 0.566 5.115 4.550 -0.000 0.000 0.344 45 Y C -0.360 175.526 175.900 -0.023 0.000 1.023 45 Y CA -1.233 56.866 58.100 -0.002 0.000 1.020 45 Y CB 2.390 40.847 38.460 -0.006 0.000 1.282 45 Y HN 0.586 nan 8.280 nan 0.000 0.454 46 N N 3.610 122.377 118.700 0.112 0.000 2.706 46 N HA 0.388 5.128 4.740 -0.000 0.000 0.240 46 N C -1.283 174.249 175.510 0.037 0.000 1.039 46 N CA -0.287 52.788 53.050 0.043 0.000 0.888 46 N CB 1.054 39.549 38.487 0.014 0.000 1.128 46 N HN 0.553 nan 8.380 nan 0.000 0.512 47 L N 1.013 122.227 121.223 -0.014 0.000 2.371 47 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 47 L C 0.671 177.530 176.870 -0.019 0.000 1.124 47 L CA -0.200 54.611 54.840 -0.048 0.000 0.816 47 L CB 0.784 42.662 42.059 -0.302 0.000 1.129 47 L HN 0.191 nan 8.230 nan 0.000 0.448 48 T N 1.738 116.330 114.554 0.063 0.000 2.795 48 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 48 T C -0.005 174.769 174.700 0.124 0.000 0.980 48 T CA -0.533 61.604 62.100 0.062 0.000 1.012 48 T CB 1.668 70.568 68.868 0.053 0.000 0.936 48 T HN 0.197 nan 8.240 nan 0.000 0.457 49 V N 3.445 123.405 119.914 0.077 0.000 2.555 49 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 49 V C 1.290 177.460 176.094 0.127 0.000 1.044 49 V CA -0.381 62.000 62.300 0.135 0.000 1.026 49 V CB 0.642 32.504 31.823 0.065 0.000 0.981 49 V HN 1.042 nan 8.190 nan 0.000 0.480 50 G N 2.884 111.778 108.800 0.156 0.000 2.588 50 G HA2 0.150 4.110 3.960 -0.000 0.000 0.278 50 G HA3 0.150 4.110 3.960 -0.000 0.000 0.278 50 G C 0.681 175.621 174.900 0.067 0.000 1.307 50 G CA 0.077 45.230 45.100 0.089 0.000 1.016 50 G HN 0.807 nan 8.290 nan 0.000 0.503 51 D N -1.180 119.242 120.400 0.036 0.000 2.312 51 D HA -0.156 4.484 4.640 -0.000 0.000 0.211 51 D C 2.136 178.446 176.300 0.017 0.000 0.964 51 D CA 1.544 55.558 54.000 0.023 0.000 0.877 51 D CB -0.471 40.334 40.800 0.009 0.000 0.924 51 D HN 0.455 nan 8.370 nan 0.000 0.515 52 T N -3.299 111.263 114.554 0.013 0.000 3.088 52 T HA 0.284 4.634 4.350 -0.000 0.000 0.259 52 T C 1.839 176.552 174.700 0.021 0.000 1.122 52 T CA 0.697 62.794 62.100 -0.005 0.000 1.095 52 T CB -0.026 68.817 68.868 -0.042 0.000 0.930 52 T HN 0.314 nan 8.240 nan 0.000 0.508 53 G N 0.532 109.377 108.800 0.075 0.000 2.148 53 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 53 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 53 G C 0.103 175.131 174.900 0.213 0.000 0.981 53 G CA 0.178 45.357 45.100 0.132 0.000 0.670 53 G HN 0.796 nan 8.290 nan 0.000 0.528 54 S N -0.798 114.973 115.700 0.118 0.000 2.536 54 S HA 0.919 5.389 4.470 -0.000 0.000 0.298 54 S C 0.388 174.812 174.600 -0.293 0.000 1.083 54 S CA 0.055 58.217 58.200 -0.062 0.000 0.995 54 S CB 2.360 65.494 63.200 -0.110 0.000 1.058 54 S HN 1.627 nan 8.310 nan 0.000 0.488 55 G N 0.270 108.491 108.800 -0.964 0.000 2.606 55 G HA2 0.639 4.599 3.960 -0.000 0.000 0.300 55 G HA3 0.639 4.599 3.960 -0.000 0.000 0.300 55 G C -2.437 172.176 174.900 -0.478 0.000 1.360 55 G CA -0.560 44.114 45.100 -0.711 0.000 0.783 55 G HN 0.673 nan 8.290 nan 0.000 0.484 56 L N -0.265 120.981 121.223 0.037 0.000 2.493 56 L HA 0.783 5.123 4.340 -0.000 0.000 0.265 56 L C -1.394 175.591 176.870 0.191 0.000 0.954 56 L CA -0.621 54.275 54.840 0.093 0.000 0.844 56 L CB 1.805 43.874 42.059 0.016 0.000 1.302 56 L HN 0.515 nan 8.230 nan 0.000 0.405 57 I N 5.148 125.750 120.570 0.054 0.000 2.404 57 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 57 I C -0.726 175.159 176.117 -0.386 0.000 0.992 57 I CA -0.939 60.259 61.300 -0.170 0.000 1.149 57 I CB 2.010 39.775 38.000 -0.392 0.000 1.315 57 I HN 0.284 nan 8.210 nan 0.000 0.446 58 V N 7.090 126.732 119.914 -0.452 0.000 2.347 58 V HA 0.380 4.500 4.120 -0.000 0.000 0.280 58 V C -0.383 175.251 176.094 -0.767 0.000 1.021 58 V CA -0.393 61.585 62.300 -0.538 0.000 0.847 58 V CB 0.940 32.459 31.823 -0.505 0.000 0.990 58 V HN 0.388 nan 8.190 nan 0.000 0.444 59 F N 4.134 123.828 119.950 -0.426 0.000 2.450 59 F HA 0.575 5.102 4.527 -0.000 0.000 0.332 59 F C 0.003 175.512 175.800 -0.485 0.000 1.093 59 F CA -0.562 57.217 58.000 -0.368 0.000 1.003 59 F CB 1.635 40.550 39.000 -0.141 0.000 1.151 59 F HN 0.360 nan 8.300 nan 0.000 0.474 60 F N 3.490 123.608 119.950 0.279 0.000 2.344 60 F HA 0.304 4.831 4.527 -0.000 0.000 0.344 60 F C -1.746 174.197 175.800 0.239 0.000 1.140 60 F CA -1.947 56.192 58.000 0.232 0.000 1.256 60 F CB 0.152 39.292 39.000 0.234 0.000 1.573 60 F HN 0.285 nan 8.300 nan 0.000 0.547 61 P HA -0.184 nan 4.420 nan 0.000 0.217 61 P C 1.552 178.942 177.300 0.151 0.000 1.151 61 P CA 1.419 64.601 63.100 0.137 0.000 0.849 61 P CB 0.247 31.978 31.700 0.051 0.000 0.787 62 G N -2.432 106.479 108.800 0.186 0.000 3.434 62 G HA2 0.053 4.013 3.960 -0.000 0.000 0.258 62 G HA3 0.053 4.013 3.960 -0.000 0.000 0.258 62 G C -0.287 174.739 174.900 0.210 0.000 1.128 62 G CA -0.416 44.772 45.100 0.148 0.000 0.792 62 G HN 0.148 nan 8.290 nan 0.000 0.539 63 F N 3.180 123.256 119.950 0.210 0.000 2.590 63 F HA 0.236 4.763 4.527 -0.000 0.000 0.389 63 F C -1.492 174.448 175.800 0.233 0.000 1.049 63 F CA -2.384 55.744 58.000 0.213 0.000 1.199 63 F CB 0.984 40.112 39.000 0.213 0.000 1.058 63 F HN -0.025 nan 8.300 nan 0.000 0.556 64 P HA 0.303 nan 4.420 nan 0.000 0.231 64 P C -0.070 177.151 177.300 -0.132 0.000 1.811 64 P CA 0.372 63.380 63.100 -0.155 0.000 1.051 64 P CB 0.126 31.701 31.700 -0.207 0.000 1.951 65 G N 0.306 109.338 108.800 0.386 0.000 2.344 65 G HA2 0.028 3.988 3.960 -0.000 0.000 0.282 65 G HA3 0.028 3.988 3.960 -0.000 0.000 0.282 65 G C 0.319 175.541 174.900 0.535 0.000 1.281 65 G CA -0.378 44.947 45.100 0.375 0.000 0.877 65 G HN -0.060 nan 8.290 nan 0.000 0.494 66 S N -0.353 115.537 115.700 0.317 0.000 2.561 66 S HA 0.196 4.666 4.470 -0.000 0.000 0.225 66 S C 1.113 175.796 174.600 0.138 0.000 0.977 66 S CA 0.191 58.519 58.200 0.213 0.000 0.926 66 S CB -0.275 62.991 63.200 0.110 0.000 0.769 66 S HN 0.358 nan 8.310 nan 0.000 0.533 67 I N 1.876 122.392 120.570 -0.091 0.000 2.347 67 I HA 0.103 4.273 4.170 -0.000 0.000 0.294 67 I C 0.899 176.976 176.117 -0.066 0.000 1.090 67 I CA -0.171 60.921 61.300 -0.348 0.000 1.314 67 I CB 1.059 38.423 38.000 -1.060 0.000 1.423 67 I HN -0.016 nan 8.210 nan 0.000 0.503 68 V N 5.832 125.837 119.914 0.153 0.000 2.685 68 V HA 0.311 4.431 4.120 -0.000 0.000 0.244 68 V C 1.044 177.382 176.094 0.407 0.000 1.054 68 V CA 1.215 63.704 62.300 0.315 0.000 1.076 68 V CB 0.282 32.286 31.823 0.302 0.000 0.725 68 V HN 0.980 nan 8.190 nan 0.000 0.467 69 G N -1.318 107.638 108.800 0.260 0.000 2.341 69 G HA2 0.655 4.615 3.960 -0.000 0.000 0.299 69 G HA3 0.655 4.615 3.960 -0.000 0.000 0.299 69 G C -1.861 173.040 174.900 0.002 0.000 1.274 69 G CA 0.122 45.263 45.100 0.069 0.000 0.853 69 G HN 0.648 nan 8.290 nan 0.000 0.493 70 A N -0.538 122.186 122.820 -0.160 0.000 2.520 70 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 70 A C -1.231 176.211 177.584 -0.237 0.000 1.051 70 A CA -0.429 51.538 52.037 -0.118 0.000 0.690 70 A CB 1.396 20.438 19.000 0.070 0.000 1.281 70 A HN 1.178 nan 8.150 nan 0.000 0.402 71 H N 1.258 120.060 119.070 -0.446 0.000 2.457 71 H HA 0.683 5.239 4.556 -0.000 0.000 0.335 71 H C -1.723 173.341 175.328 -0.439 0.000 1.115 71 H CA -0.334 55.511 56.048 -0.338 0.000 1.219 71 H CB 0.944 30.551 29.762 -0.259 0.000 1.471 71 H HN 0.622 nan 8.280 nan 0.000 0.491 72 Y N 1.547 121.698 120.300 -0.248 0.000 2.477 72 Y HA 0.191 4.741 4.550 -0.000 0.000 0.347 72 Y C 0.220 175.999 175.900 -0.202 0.000 0.981 72 Y CA -0.829 57.186 58.100 -0.142 0.000 1.033 72 Y CB 2.274 40.848 38.460 0.190 0.000 1.245 72 Y HN 0.611 nan 8.280 nan 0.000 0.455 73 T N 0.179 114.735 114.554 0.003 0.000 2.929 73 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 73 T C -1.025 173.712 174.700 0.062 0.000 1.014 73 T CA -0.794 61.318 62.100 0.021 0.000 1.051 73 T CB 1.489 70.352 68.868 -0.009 0.000 1.028 73 T HN 0.452 nan 8.240 nan 0.000 0.485 74 L N 2.642 123.819 121.223 -0.077 0.000 2.276 74 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 74 L C 0.100 176.864 176.870 -0.177 0.000 1.061 74 L CA -0.081 54.573 54.840 -0.310 0.000 0.807 74 L CB 0.850 42.660 42.059 -0.416 0.000 1.177 74 L HN 0.720 nan 8.230 nan 0.000 0.429 75 Q N 2.271 121.964 119.800 -0.179 0.000 2.212 75 Q HA 0.240 4.580 4.340 -0.000 0.000 0.238 75 Q C 1.194 177.128 176.000 -0.111 0.000 0.955 75 Q CA 0.252 55.992 55.803 -0.104 0.000 0.906 75 Q CB 1.191 29.885 28.738 -0.074 0.000 1.215 75 Q HN 0.851 nan 8.270 nan 0.000 0.478 76 S N 1.012 116.668 115.700 -0.073 0.000 2.402 76 S HA -0.223 4.247 4.470 -0.000 0.000 0.233 76 S C 1.175 175.731 174.600 -0.073 0.000 1.030 76 S CA 1.825 59.986 58.200 -0.066 0.000 1.003 76 S CB -0.420 62.753 63.200 -0.045 0.000 0.813 76 S HN 0.782 nan 8.310 nan 0.000 0.477 77 N N 1.531 120.188 118.700 -0.073 0.000 2.521 77 N HA 0.220 4.959 4.740 -0.000 0.000 0.188 77 N C 1.259 176.712 175.510 -0.094 0.000 1.146 77 N CA 0.788 53.796 53.050 -0.071 0.000 0.893 77 N CB -0.782 37.669 38.487 -0.060 0.000 0.975 77 N HN 0.709 nan 8.380 nan 0.000 0.451 78 G N -1.180 107.543 108.800 -0.129 0.000 2.176 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 78 G C -0.366 174.404 174.900 -0.217 0.000 0.979 78 G CA 0.041 45.040 45.100 -0.169 0.000 0.641 78 G HN 0.495 nan 8.290 nan 0.000 0.530 79 N N -0.440 118.146 118.700 -0.189 0.000 2.472 79 N HA 0.606 5.346 4.740 -0.000 0.000 0.289 79 N C -0.490 174.896 175.510 -0.206 0.000 1.156 79 N CA -0.324 52.625 53.050 -0.168 0.000 0.940 79 N CB 0.775 39.206 38.487 -0.093 0.000 1.200 79 N HN 0.164 nan 8.380 nan 0.000 0.511 80 Y N 0.200 120.425 120.300 -0.126 0.000 2.335 80 Y HA 0.294 4.844 4.550 -0.000 0.000 0.323 80 Y C 0.592 176.519 175.900 0.044 0.000 1.224 80 Y CA -0.238 57.836 58.100 -0.044 0.000 1.241 80 Y CB 1.152 39.548 38.460 -0.106 0.000 1.235 80 Y HN 0.308 nan 8.280 nan 0.000 0.492 81 K N 2.587 123.173 120.400 0.311 0.000 2.471 81 K HA 0.333 4.652 4.320 -0.000 0.000 0.252 81 K C -1.538 175.291 176.600 0.383 0.000 0.938 81 K CA -0.650 55.801 56.287 0.273 0.000 0.796 81 K CB 0.569 33.143 32.500 0.124 0.000 1.161 81 K HN 0.423 nan 8.250 nan 0.000 0.425 82 F N 3.720 123.824 119.950 0.258 0.000 2.578 82 F HA 0.131 4.658 4.527 -0.000 0.000 0.376 82 F C 0.797 176.532 175.800 -0.107 0.000 1.085 82 F CA 0.400 58.413 58.000 0.021 0.000 1.260 82 F CB 0.836 39.865 39.000 0.047 0.000 1.095 82 F HN 0.890 nan 8.300 nan 0.000 0.573 83 D N 2.494 122.331 120.400 -0.939 0.000 2.805 83 D HA 0.112 4.752 4.640 -0.000 0.000 0.271 83 D C -0.545 175.042 176.300 -1.187 0.000 1.166 83 D CA 1.049 54.580 54.000 -0.782 0.000 1.004 83 D CB 0.221 40.711 40.800 -0.517 0.000 1.136 83 D HN 0.702 nan 8.370 nan 0.000 0.444 84 Q N -1.298 117.721 119.800 -1.301 0.000 2.756 84 Q HA 0.327 4.667 4.340 -0.000 0.000 0.295 84 Q C -1.152 174.602 176.000 -0.409 0.000 0.903 84 Q CA -1.018 54.268 55.803 -0.863 0.000 0.768 84 Q CB 1.027 29.561 28.738 -0.339 0.000 1.472 84 Q HN -0.050 nan 8.270 nan 0.000 0.416 85 M N 1.348 120.921 119.600 -0.045 0.000 2.247 85 M HA 0.464 4.944 4.480 -0.000 0.000 0.326 85 M C -0.598 175.575 176.300 -0.212 0.000 1.134 85 M CA -0.308 54.995 55.300 0.006 0.000 1.136 85 M CB 0.389 33.046 32.600 0.096 0.000 1.454 85 M HN 0.624 nan 8.290 nan 0.000 0.467 86 L N 3.664 124.732 121.223 -0.258 0.000 2.305 86 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 86 L C -0.477 176.366 176.870 -0.045 0.000 1.013 86 L CA -0.363 54.158 54.840 -0.531 0.000 0.819 86 L CB 1.048 42.809 42.059 -0.496 0.000 1.227 86 L HN 0.582 nan 8.230 nan 0.000 0.417 87 L N 1.142 122.491 121.223 0.210 0.000 2.216 87 L HA 0.662 5.002 4.340 -0.000 0.000 0.260 87 L C 0.509 177.575 176.870 0.326 0.000 1.036 87 L CA -0.818 54.169 54.840 0.246 0.000 0.914 87 L CB 2.049 44.229 42.059 0.201 0.000 1.501 87 L HN 0.549 nan 8.230 nan 0.000 0.485 88 T N -2.676 112.019 114.554 0.236 0.000 2.881 88 T HA 0.443 4.792 4.350 -0.000 0.000 0.278 88 T C 0.978 175.767 174.700 0.148 0.000 0.982 88 T CA -0.080 62.147 62.100 0.212 0.000 0.989 88 T CB 1.542 70.537 68.868 0.212 0.000 1.058 88 T HN 0.622 nan 8.240 nan 0.000 0.529 89 A N 1.052 123.937 122.820 0.108 0.000 1.892 89 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 89 A C 1.190 178.810 177.584 0.060 0.000 1.188 89 A CA 1.155 53.226 52.037 0.056 0.000 0.631 89 A CB -0.805 18.224 19.000 0.047 0.000 0.822 89 A HN 0.911 nan 8.150 nan 0.000 0.447 90 Q N -1.618 118.228 119.800 0.077 0.000 2.359 90 Q HA 0.469 4.809 4.340 -0.000 0.000 0.275 90 Q C -0.971 175.072 176.000 0.071 0.000 1.082 90 Q CA -1.034 54.810 55.803 0.068 0.000 0.849 90 Q CB 0.734 29.515 28.738 0.071 0.000 1.377 90 Q HN 0.287 nan 8.270 nan 0.000 0.452 91 N N 0.957 119.693 118.700 0.059 0.000 2.439 91 N HA 0.105 4.845 4.740 -0.000 0.000 0.243 91 N C 0.265 175.809 175.510 0.057 0.000 1.088 91 N CA 0.040 53.122 53.050 0.054 0.000 0.940 91 N CB 0.317 38.829 38.487 0.042 0.000 1.180 91 N HN 0.712 nan 8.380 nan 0.000 0.505 92 L N 4.094 125.348 121.223 0.052 0.000 2.081 92 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 92 L C -0.684 176.249 176.870 0.106 0.000 1.080 92 L CA 1.265 56.157 54.840 0.086 0.000 0.754 92 L CB -1.121 40.891 42.059 -0.078 0.000 0.893 92 L HN 0.514 nan 8.230 nan 0.000 0.433 93 P HA -0.130 nan 4.420 nan 0.000 0.228 93 P C 1.161 178.463 177.300 0.003 0.000 1.151 93 P CA 1.274 64.388 63.100 0.023 0.000 0.770 93 P CB 0.032 31.739 31.700 0.011 0.000 0.786 94 A N -1.336 121.486 122.820 0.004 0.000 2.067 94 A HA -0.001 4.318 4.320 -0.000 0.000 0.217 94 A C 2.028 179.566 177.584 -0.077 0.000 1.156 94 A CA 1.542 53.563 52.037 -0.026 0.000 0.683 94 A CB -0.563 18.429 19.000 -0.014 0.000 0.808 94 A HN 0.125 nan 8.150 nan 0.000 0.455 95 S N -2.552 113.080 115.700 -0.113 0.000 2.589 95 S HA 0.348 4.817 4.470 -0.000 0.000 0.235 95 S C -0.450 173.826 174.600 -0.540 0.000 1.051 95 S CA -0.237 57.749 58.200 -0.356 0.000 0.978 95 S CB 0.117 63.008 63.200 -0.515 0.000 0.929 95 S HN 0.505 nan 8.310 nan 0.000 0.523 96 Y N 0.998 121.282 120.300 -0.026 0.000 2.545 96 Y HA 0.505 5.055 4.550 -0.000 0.000 0.348 96 Y C 0.597 176.470 175.900 -0.045 0.000 1.002 96 Y CA -1.125 56.967 58.100 -0.013 0.000 1.039 96 Y CB 1.064 39.519 38.460 -0.009 0.000 1.271 96 Y HN -0.151 nan 8.280 nan 0.000 0.467 97 N N 0.040 118.813 118.700 0.121 0.000 2.368 97 N HA 0.090 4.830 4.740 -0.000 0.000 0.178 97 N C -1.195 174.117 175.510 -0.332 0.000 1.076 97 N CA 0.417 53.399 53.050 -0.113 0.000 0.889 97 N CB 0.489 38.902 38.487 -0.123 0.000 1.040 97 N HN 0.524 nan 8.380 nan 0.000 0.463 98 Y N -0.989 119.379 120.300 0.114 0.000 2.553 98 Y HA 0.545 5.094 4.550 -0.000 0.000 0.347 98 Y C -0.172 175.840 175.900 0.187 0.000 1.019 98 Y CA -1.228 56.954 58.100 0.137 0.000 1.032 98 Y CB 2.097 40.645 38.460 0.146 0.000 1.284 98 Y HN -0.109 nan 8.280 nan 0.000 0.466 99 C N 2.363 121.865 119.300 0.338 0.000 3.285 99 C HA 0.818 5.278 4.460 -0.000 0.000 0.325 99 C C -1.941 173.031 174.990 -0.030 0.000 1.304 99 C CA -0.653 58.456 59.018 0.153 0.000 1.319 99 C CB 1.923 29.664 27.740 0.002 0.000 1.640 99 C HN 0.974 nan 8.230 nan 0.000 0.477 100 R N 2.380 122.827 120.500 -0.089 0.000 2.604 100 R HA 0.548 4.887 4.340 -0.000 0.000 0.281 100 R C -1.686 174.652 176.300 0.062 0.000 1.020 100 R CA -0.749 55.262 56.100 -0.147 0.000 0.899 100 R CB 1.978 31.967 30.300 -0.518 0.000 1.205 100 R HN 0.728 nan 8.270 nan 0.000 0.450 101 L N 3.129 124.402 121.223 0.084 0.000 2.331 101 L HA 0.171 4.511 4.340 -0.000 0.000 0.278 101 L C 0.477 177.333 176.870 -0.023 0.000 1.106 101 L CA 0.404 55.228 54.840 -0.026 0.000 0.824 101 L CB 1.507 43.560 42.059 -0.010 0.000 1.142 101 L HN 0.542 nan 8.230 nan 0.000 0.443 102 V N 2.555 122.415 119.914 -0.090 0.000 2.521 102 V HA 0.272 4.392 4.120 -0.000 0.000 0.239 102 V C 0.552 176.669 176.094 0.039 0.000 1.053 102 V CA 1.156 63.484 62.300 0.048 0.000 1.073 102 V CB 0.316 32.166 31.823 0.046 0.000 0.746 102 V HN 0.945 nan 8.190 nan 0.000 0.476 103 S N -0.303 115.336 115.700 -0.101 0.000 2.587 103 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 103 S C -0.896 173.608 174.600 -0.159 0.000 1.154 103 S CA -0.867 57.270 58.200 -0.104 0.000 0.824 103 S CB 2.856 65.982 63.200 -0.123 0.000 1.118 103 S HN 0.477 nan 8.310 nan 0.000 0.462 104 R N 0.164 120.590 120.500 -0.123 0.000 2.634 104 R HA 0.677 5.017 4.340 -0.000 0.000 0.263 104 R C -1.890 174.331 176.300 -0.132 0.000 1.060 104 R CA -0.011 56.013 56.100 -0.128 0.000 0.898 104 R CB 1.571 31.801 30.300 -0.118 0.000 1.253 104 R HN 1.435 nan 8.270 nan 0.000 0.461 105 S N 3.513 119.127 115.700 -0.145 0.000 2.537 105 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 105 S C -1.485 172.993 174.600 -0.203 0.000 1.142 105 S CA -0.833 57.243 58.200 -0.207 0.000 0.870 105 S CB 1.680 64.734 63.200 -0.245 0.000 1.112 105 S HN 0.462 nan 8.310 nan 0.000 0.466 106 L N 1.698 122.753 121.223 -0.279 0.000 2.434 106 L HA 0.784 5.124 4.340 -0.000 0.000 0.260 106 L C -0.317 176.419 176.870 -0.223 0.000 0.983 106 L CA -0.712 53.979 54.840 -0.248 0.000 0.820 106 L CB 2.759 44.565 42.059 -0.421 0.000 1.361 106 L HN 0.982 nan 8.230 nan 0.000 0.410 107 T N -1.031 113.457 114.554 -0.109 0.000 2.885 107 T HA 0.853 5.203 4.350 -0.000 0.000 0.285 107 T C -0.703 174.003 174.700 0.011 0.000 1.019 107 T CA -0.846 61.218 62.100 -0.060 0.000 1.010 107 T CB 2.018 70.866 68.868 -0.033 0.000 1.022 107 T HN 0.257 nan 8.240 nan 0.000 0.466 108 V N 3.326 123.263 119.914 0.039 0.000 2.525 108 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 108 V C -0.210 175.912 176.094 0.046 0.000 1.034 108 V CA -0.949 61.395 62.300 0.074 0.000 0.863 108 V CB 1.238 33.147 31.823 0.143 0.000 0.999 108 V HN 1.181 nan 8.190 nan 0.000 0.423 109 R N 1.978 122.489 120.500 0.019 0.000 2.692 109 R HA 0.688 5.027 4.340 -0.000 0.000 0.269 109 R C -0.969 175.317 176.300 -0.023 0.000 1.030 109 R CA -0.598 55.506 56.100 0.008 0.000 0.882 109 R CB 1.747 32.058 30.300 0.018 0.000 1.250 109 R HN 0.481 nan 8.270 nan 0.000 0.465 110 S N -0.150 115.533 115.700 -0.029 0.000 2.584 110 S HA 0.212 4.682 4.470 -0.000 0.000 0.273 110 S C 0.567 175.154 174.600 -0.023 0.000 1.311 110 S CA 0.104 58.277 58.200 -0.046 0.000 1.034 110 S CB 0.783 63.957 63.200 -0.044 0.000 0.939 110 S HN 0.704 nan 8.310 nan 0.000 0.513 111 S N 2.016 117.700 115.700 -0.026 0.000 2.733 111 S HA 0.353 4.823 4.470 -0.000 0.000 0.247 111 S C 0.057 174.650 174.600 -0.012 0.000 1.043 111 S CA -0.426 57.766 58.200 -0.013 0.000 1.066 111 S CB 0.325 63.518 63.200 -0.011 0.000 1.045 111 S HN 0.596 nan 8.310 nan 0.000 0.586 112 T N 1.687 116.231 114.554 -0.017 0.000 2.821 112 T HA 0.656 5.005 4.350 -0.000 0.000 0.306 112 T C -1.703 172.990 174.700 -0.011 0.000 1.313 112 T CA -0.682 61.410 62.100 -0.012 0.000 1.012 112 T CB 1.738 70.598 68.868 -0.012 0.000 1.298 112 T HN 0.218 nan 8.240 nan 0.000 0.502 113 L N 1.908 123.127 121.223 -0.006 0.000 2.436 113 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 113 L C -2.154 174.715 176.870 -0.001 0.000 0.974 113 L CA -1.788 53.050 54.840 -0.003 0.000 0.826 113 L CB 1.476 43.535 42.059 -0.000 0.000 1.291 113 L HN 0.499 nan 8.230 nan 0.000 0.406 121 N N 3.207 121.915 118.700 0.014 0.000 2.591 121 N HA 0.889 5.629 4.740 -0.000 0.000 0.263 121 N C -0.885 174.642 175.510 0.028 0.000 1.308 121 N CA -0.571 52.490 53.050 0.019 0.000 0.837 121 N CB 2.813 41.308 38.487 0.014 0.000 1.548 121 N HN 0.990 nan 8.380 nan 0.000 0.493 122 G N 0.262 109.085 108.800 0.038 0.000 2.528 122 G HA2 0.127 4.087 3.960 -0.000 0.000 0.681 122 G HA3 0.127 4.087 3.960 -0.000 0.000 0.681 122 G C -0.950 174.006 174.900 0.093 0.000 1.340 122 G CA -0.672 44.466 45.100 0.063 0.000 0.855 122 G HN 0.705 nan 8.290 nan 0.000 0.649 123 T N -1.359 113.278 114.554 0.139 0.000 2.901 123 T HA 0.836 5.186 4.350 -0.000 0.000 0.293 123 T C -0.269 174.646 174.700 0.358 0.000 1.084 123 T CA -0.899 61.329 62.100 0.213 0.000 1.008 123 T CB 2.352 71.359 68.868 0.231 0.000 1.170 123 T HN 0.929 nan 8.240 nan 0.000 0.509 124 I N 1.611 122.364 120.570 0.306 0.000 2.545 124 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 124 I C -0.926 175.233 176.117 0.070 0.000 1.040 124 I CA -1.000 60.456 61.300 0.261 0.000 1.068 124 I CB 2.233 40.344 38.000 0.184 0.000 1.251 124 I HN 0.557 nan 8.210 nan 0.000 0.424 125 N N 3.951 122.544 118.700 -0.179 0.000 2.284 125 N HA 0.817 5.557 4.740 -0.000 0.000 0.300 125 N C -1.277 174.131 175.510 -0.170 0.000 1.047 125 N CA -0.465 52.388 53.050 -0.329 0.000 0.821 125 N CB 2.373 40.371 38.487 -0.815 0.000 1.337 125 N HN 0.706 nan 8.380 nan 0.000 0.482 126 A N 0.815 123.576 122.820 -0.099 0.000 2.515 126 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 126 A C -1.327 176.226 177.584 -0.051 0.000 1.059 126 A CA -0.686 51.325 52.037 -0.043 0.000 0.698 126 A CB 1.528 20.536 19.000 0.013 0.000 1.289 126 A HN 0.440 nan 8.150 nan 0.000 0.404 127 V N 0.707 120.602 119.914 -0.031 0.000 3.120 127 V HA 0.757 4.876 4.120 -0.000 0.000 0.303 127 V C -1.064 175.039 176.094 0.015 0.000 1.238 127 V CA -0.202 62.085 62.300 -0.021 0.000 1.008 127 V CB 2.538 34.346 31.823 -0.025 0.000 1.064 127 V HN 1.035 nan 8.190 nan 0.000 0.434 128 T N 6.380 120.947 114.554 0.021 0.000 2.772 128 T HA 0.500 4.850 4.350 -0.000 0.000 0.288 128 T C -0.910 173.853 174.700 0.105 0.000 0.994 128 T CA 0.057 62.184 62.100 0.045 0.000 0.951 128 T CB 0.603 69.465 68.868 -0.010 0.000 0.933 128 T HN 0.569 nan 8.240 nan 0.000 0.447 129 F N 2.848 122.773 119.950 -0.041 0.000 2.408 129 F HA 0.316 4.843 4.527 -0.000 0.000 0.344 129 F C 1.186 176.973 175.800 -0.021 0.000 1.112 129 F CA -0.877 57.102 58.000 -0.033 0.000 1.096 129 F CB 1.295 40.275 39.000 -0.035 0.000 1.129 129 F HN 0.503 nan 8.300 nan 0.000 0.486 130 Q N 3.958 123.379 119.800 -0.631 0.000 2.431 130 Q HA 0.185 4.524 4.340 -0.000 0.000 0.210 130 Q C 0.670 176.239 176.000 -0.718 0.000 0.958 130 Q CA 0.249 55.731 55.803 -0.535 0.000 0.957 130 Q CB 0.203 28.733 28.738 -0.346 0.000 1.007 130 Q HN 0.905 nan 8.270 nan 0.000 0.511 131 G N 0.021 108.015 108.800 -1.344 0.000 3.107 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.232 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.232 131 G C -0.627 174.286 174.900 0.022 0.000 1.339 131 G CA -0.504 44.244 45.100 -0.586 0.000 1.033 131 G HN 0.209 nan 8.290 nan 0.000 0.567 132 S N -1.028 114.830 115.700 0.262 0.000 2.690 132 S HA 0.392 4.861 4.470 -0.000 0.000 0.291 132 S C 1.216 176.021 174.600 0.341 0.000 1.138 132 S CA -0.579 57.800 58.200 0.298 0.000 1.013 132 S CB 1.688 65.027 63.200 0.232 0.000 1.053 132 S HN 0.560 nan 8.310 nan 0.000 0.539 133 L N 1.975 123.338 121.223 0.233 0.000 2.010 133 L HA -0.195 4.145 4.340 -0.000 0.000 0.219 133 L C 2.541 179.457 176.870 0.077 0.000 1.077 133 L CA 2.782 57.671 54.840 0.082 0.000 0.773 133 L CB -1.197 40.875 42.059 0.021 0.000 0.892 133 L HN 1.013 nan 8.230 nan 0.000 0.436 134 S N -1.954 113.826 115.700 0.132 0.000 2.555 134 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 134 S C 1.484 176.146 174.600 0.102 0.000 0.978 134 S CA 0.820 59.088 58.200 0.112 0.000 0.934 134 S CB -0.602 62.656 63.200 0.095 0.000 0.766 134 S HN 0.694 nan 8.310 nan 0.000 0.533 135 E N 0.461 120.761 120.200 0.166 0.000 2.442 135 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 135 E C -0.057 176.591 176.600 0.080 0.000 1.030 135 E CA -0.222 56.305 56.400 0.211 0.000 0.869 135 E CB -0.027 29.899 29.700 0.377 0.000 0.857 135 E HN 0.520 nan 8.360 nan 0.000 0.505 136 L N 1.879 122.974 121.223 -0.214 0.000 2.490 136 L HA -0.037 4.303 4.340 -0.000 0.000 0.274 136 L C 1.784 178.533 176.870 -0.201 0.000 1.201 136 L CA 0.322 54.847 54.840 -0.524 0.000 0.869 136 L CB 0.716 42.421 42.059 -0.590 0.000 1.123 136 L HN 0.145 nan 8.230 nan 0.000 0.484 137 T N -2.592 111.861 114.554 -0.169 0.000 3.057 137 T HA 0.051 4.401 4.350 -0.000 0.000 0.254 137 T C 0.262 174.920 174.700 -0.069 0.000 1.094 137 T CA 0.024 62.080 62.100 -0.072 0.000 1.088 137 T CB 0.153 69.002 68.868 -0.031 0.000 0.934 137 T HN 0.532 nan 8.240 nan 0.000 0.497 138 D N 0.859 121.200 120.400 -0.099 0.000 2.764 138 D HA 0.236 4.876 4.640 -0.000 0.000 0.227 138 D C 0.058 176.318 176.300 -0.067 0.000 1.347 138 D CA -0.591 53.374 54.000 -0.059 0.000 0.953 138 D CB 2.157 42.932 40.800 -0.041 0.000 1.476 138 D HN 0.087 nan 8.370 nan 0.000 0.585 139 V N 1.542 121.449 119.914 -0.012 0.000 3.121 139 V HA 0.330 4.449 4.120 -0.000 0.000 0.344 139 V C 0.751 176.913 176.094 0.113 0.000 1.390 139 V CA -0.138 62.169 62.300 0.012 0.000 1.177 139 V CB -0.525 31.326 31.823 0.047 0.000 1.163 139 V HN 0.441 nan 8.190 nan 0.000 0.484 140 S N -0.865 114.894 115.700 0.097 0.000 2.614 140 S HA 0.334 4.804 4.470 -0.000 0.000 0.265 140 S C 0.836 175.521 174.600 0.141 0.000 1.303 140 S CA 0.128 58.411 58.200 0.140 0.000 1.000 140 S CB 0.848 64.101 63.200 0.089 0.000 0.935 140 S HN 0.452 nan 8.310 nan 0.000 0.551 141 Y N 2.203 122.528 120.300 0.041 0.000 2.069 141 Y HA -0.263 4.287 4.550 -0.000 0.000 0.278 141 Y C 2.140 178.050 175.900 0.017 0.000 1.175 141 Y CA 2.504 60.619 58.100 0.026 0.000 1.134 141 Y CB -0.369 38.100 38.460 0.015 0.000 0.965 141 Y HN 0.694 nan 8.280 nan 0.000 0.498 142 N N -0.252 118.585 118.700 0.229 0.000 2.376 142 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 142 N C 1.964 177.485 175.510 0.017 0.000 1.024 142 N CA 1.023 54.136 53.050 0.106 0.000 0.893 142 N CB -0.630 37.951 38.487 0.156 0.000 0.980 142 N HN 0.542 nan 8.380 nan 0.000 0.439 143 G N 1.668 110.481 108.800 0.022 0.000 2.432 143 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 143 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 143 G C 1.657 176.533 174.900 -0.040 0.000 1.135 143 G CA 0.260 45.356 45.100 -0.007 0.000 0.767 143 G HN 0.217 nan 8.290 nan 0.000 0.550 144 L N 0.172 121.356 121.223 -0.065 0.000 2.127 144 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 144 L C 2.849 179.673 176.870 -0.077 0.000 1.089 144 L CA 0.639 55.423 54.840 -0.093 0.000 0.757 144 L CB -0.414 41.571 42.059 -0.123 0.000 0.899 144 L HN 0.160 nan 8.230 nan 0.000 0.434 145 M N -0.763 118.791 119.600 -0.077 0.000 2.426 145 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 145 M C 1.850 178.130 176.300 -0.033 0.000 1.068 145 M CA 1.329 56.594 55.300 -0.059 0.000 1.066 145 M CB -1.115 31.454 32.600 -0.052 0.000 1.399 145 M HN 0.186 nan 8.290 nan 0.000 0.449 146 S N -0.500 115.185 115.700 -0.024 0.000 2.539 146 S HA 0.327 4.797 4.470 -0.000 0.000 0.221 146 S C 1.864 176.473 174.600 0.015 0.000 0.987 146 S CA 0.336 58.532 58.200 -0.006 0.000 0.929 146 S CB 0.126 63.324 63.200 -0.004 0.000 0.832 146 S HN 0.496 nan 8.310 nan 0.000 0.492 147 A N 1.603 124.430 122.820 0.012 0.000 2.032 147 A HA -0.001 4.319 4.320 -0.000 0.000 0.221 147 A C 1.367 179.059 177.584 0.180 0.000 1.165 147 A CA 1.644 53.726 52.037 0.075 0.000 0.645 147 A CB -0.241 18.770 19.000 0.019 0.000 0.807 147 A HN 0.425 nan 8.150 nan 0.000 0.453 148 T N -4.043 110.567 114.554 0.093 0.000 2.896 148 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 148 T C 0.320 175.029 174.700 0.016 0.000 1.108 148 T CA 0.086 62.222 62.100 0.061 0.000 1.004 148 T CB 1.748 70.640 68.868 0.039 0.000 1.159 148 T HN 0.464 nan 8.240 nan 0.000 0.499 149 A N 2.578 125.397 122.820 -0.001 0.000 2.267 149 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 149 A C 0.591 178.158 177.584 -0.029 0.000 1.192 149 A CA -0.123 51.907 52.037 -0.013 0.000 0.851 149 A CB -0.175 18.818 19.000 -0.012 0.000 0.881 149 A HN 0.718 nan 8.150 nan 0.000 0.494 150 N N 0.886 119.564 118.700 -0.037 0.000 2.405 150 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 150 N C 0.610 176.078 175.510 -0.069 0.000 1.152 150 N CA -0.232 52.784 53.050 -0.056 0.000 0.948 150 N CB 1.139 39.586 38.487 -0.066 0.000 1.111 150 N HN 0.192 nan 8.380 nan 0.000 0.485 151 I N 2.299 122.827 120.570 -0.071 0.000 2.423 151 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 151 I C 1.172 177.215 176.117 -0.123 0.000 1.151 151 I CA 1.250 62.500 61.300 -0.082 0.000 1.421 151 I CB -0.133 37.824 38.000 -0.072 0.000 1.079 151 I HN 0.403 nan 8.210 nan 0.000 0.431 152 N N 0.514 119.125 118.700 -0.147 0.000 2.449 152 N HA -0.020 4.720 4.740 -0.000 0.000 0.191 152 N C 0.247 175.619 175.510 -0.230 0.000 1.161 152 N CA 0.500 53.415 53.050 -0.224 0.000 0.863 152 N CB -0.048 38.297 38.487 -0.237 0.000 0.980 152 N HN 0.435 nan 8.380 nan 0.000 0.458 153 D N 0.224 120.530 120.400 -0.156 0.000 2.535 153 D HA 0.077 4.717 4.640 -0.000 0.000 0.229 153 D C 0.055 176.298 176.300 -0.095 0.000 1.238 153 D CA 0.151 54.075 54.000 -0.127 0.000 0.824 153 D CB 0.875 41.622 40.800 -0.088 0.000 1.045 153 D HN 0.388 nan 8.370 nan 0.000 0.500 154 K N -0.091 120.245 120.400 -0.107 0.000 2.508 154 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 154 K C -1.494 175.051 176.600 -0.090 0.000 0.949 154 K CA -0.890 55.347 56.287 -0.082 0.000 0.834 154 K CB 2.691 35.153 32.500 -0.063 0.000 1.365 154 K HN -0.156 nan 8.250 nan 0.000 0.437 155 I N 0.575 121.102 120.570 -0.071 0.000 2.644 155 I HA 0.534 4.703 4.170 -0.000 0.000 0.291 155 I C -1.299 174.792 176.117 -0.044 0.000 1.180 155 I CA -0.014 61.255 61.300 -0.052 0.000 1.040 155 I CB 2.415 40.394 38.000 -0.035 0.000 1.255 155 I HN 0.881 nan 8.210 nan 0.000 0.422 156 G N 4.144 112.929 108.800 -0.025 0.000 2.495 156 G HA2 0.415 4.375 3.960 -0.000 0.000 0.318 156 G HA3 0.415 4.375 3.960 -0.000 0.000 0.318 156 G C -0.559 174.361 174.900 0.032 0.000 1.257 156 G CA -0.566 44.522 45.100 -0.019 0.000 0.962 156 G HN 0.674 nan 8.290 nan 0.000 0.483 157 N N -0.571 118.171 118.700 0.070 0.000 2.725 157 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 157 N C 0.273 175.848 175.510 0.110 0.000 1.031 157 N CA 0.641 53.776 53.050 0.141 0.000 0.720 157 N CB -0.899 37.669 38.487 0.134 0.000 0.930 157 N HN 0.391 nan 8.380 nan 0.000 0.543 158 V N 1.035 121.010 119.914 0.102 0.000 2.614 158 V HA 0.152 4.271 4.120 -0.000 0.000 0.291 158 V C 1.383 177.539 176.094 0.103 0.000 1.049 158 V CA -0.577 61.778 62.300 0.092 0.000 1.038 158 V CB 1.198 33.073 31.823 0.087 0.000 0.980 158 V HN 0.175 nan 8.190 nan 0.000 0.481 159 L N 5.043 126.316 121.223 0.084 0.000 2.455 159 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 159 L C 1.527 178.442 176.870 0.074 0.000 1.174 159 L CA -0.203 54.683 54.840 0.077 0.000 0.869 159 L CB 0.929 43.023 42.059 0.058 0.000 1.130 159 L HN 0.732 nan 8.230 nan 0.000 0.474 160 V N 1.074 121.033 119.914 0.076 0.000 2.380 160 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 160 V C 2.165 178.280 176.094 0.035 0.000 1.063 160 V CA 2.004 64.338 62.300 0.058 0.000 1.055 160 V CB -1.422 30.421 31.823 0.034 0.000 0.657 160 V HN 1.032 nan 8.190 nan 0.000 0.455 161 G N -0.402 108.417 108.800 0.031 0.000 2.432 161 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 161 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 161 G C 1.481 176.399 174.900 0.030 0.000 1.135 161 G CA 0.869 45.983 45.100 0.023 0.000 0.767 161 G HN 0.611 nan 8.290 nan 0.000 0.550 162 E N -0.411 119.814 120.200 0.041 0.000 2.051 162 E HA 0.303 4.652 4.350 -0.000 0.000 0.189 162 E C 1.440 178.071 176.600 0.051 0.000 0.979 162 E CA 0.352 56.780 56.400 0.046 0.000 0.803 162 E CB 0.002 29.735 29.700 0.055 0.000 0.761 162 E HN 0.465 nan 8.360 nan 0.000 0.451 163 G N -0.024 108.809 108.800 0.057 0.000 2.707 163 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 163 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 163 G C -0.790 174.153 174.900 0.072 0.000 1.315 163 G CA -0.521 44.614 45.100 0.059 0.000 0.832 163 G HN 0.155 nan 8.290 nan 0.000 0.573 164 V N 0.217 120.173 119.914 0.069 0.000 2.864 164 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 164 V C 0.337 176.448 176.094 0.028 0.000 1.073 164 V CA -0.240 62.105 62.300 0.075 0.000 0.956 164 V CB 2.427 34.301 31.823 0.085 0.000 1.023 164 V HN 1.155 nan 8.190 nan 0.000 0.435 165 T N 2.880 117.443 114.554 0.016 0.000 2.812 165 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 165 T C -0.638 174.003 174.700 -0.099 0.000 0.990 165 T CA -0.307 61.711 62.100 -0.137 0.000 0.960 165 T CB 1.517 70.150 68.868 -0.391 0.000 0.948 165 T HN 0.338 nan 8.240 nan 0.000 0.438 166 V N 4.765 124.558 119.914 -0.202 0.000 2.407 166 V HA 0.508 4.628 4.120 -0.000 0.000 0.278 166 V C -0.347 175.614 176.094 -0.222 0.000 1.037 166 V CA -0.736 61.447 62.300 -0.194 0.000 0.900 166 V CB 1.226 32.823 31.823 -0.377 0.000 0.983 166 V HN 0.646 nan 8.190 nan 0.000 0.459 167 L N 4.889 126.050 121.223 -0.103 0.000 2.333 167 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 167 L C 0.156 176.991 176.870 -0.059 0.000 1.004 167 L CA 0.211 54.991 54.840 -0.100 0.000 0.820 167 L CB 2.069 44.153 42.059 0.041 0.000 1.247 167 L HN 0.639 nan 8.230 nan 0.000 0.416 168 S N 5.827 121.483 115.700 -0.073 0.000 2.465 168 S HA 0.589 5.059 4.470 -0.000 0.000 0.279 168 S C -0.496 174.089 174.600 -0.025 0.000 1.201 168 S CA -0.528 57.645 58.200 -0.046 0.000 1.053 168 S CB -0.120 63.054 63.200 -0.045 0.000 0.953 168 S HN 0.620 nan 8.310 nan 0.000 0.488 169 L N 6.338 127.545 121.223 -0.027 0.000 2.334 169 L HA 0.558 4.897 4.340 -0.000 0.000 0.273 169 L C -1.726 175.111 176.870 -0.056 0.000 1.013 169 L CA -2.415 52.410 54.840 -0.025 0.000 0.816 169 L CB 1.672 43.709 42.059 -0.037 0.000 1.278 169 L HN 0.572 nan 8.230 nan 0.000 0.431 170 P HA 0.009 nan 4.420 nan 0.000 0.265 170 P C -0.448 176.702 177.300 -0.250 0.000 1.187 170 P CA -0.022 62.937 63.100 -0.234 0.000 0.766 170 P CB 0.433 31.819 31.700 -0.524 0.000 0.820 171 T N -1.925 112.468 114.554 -0.268 0.000 3.466 171 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 171 T C -0.173 174.355 174.700 -0.287 0.000 1.640 171 T CA -0.648 61.316 62.100 -0.227 0.000 1.631 171 T CB -0.738 68.033 68.868 -0.162 0.000 0.928 171 T HN 0.707 nan 8.240 nan 0.000 0.688 172 S N 0.434 115.912 115.700 -0.370 0.000 2.978 172 S HA -0.095 4.375 4.470 -0.000 0.000 0.855 172 S C -0.975 173.360 174.600 -0.440 0.000 0.951 172 S CA -0.760 57.232 58.200 -0.346 0.000 1.377 172 S CB -0.900 62.161 63.200 -0.233 0.000 0.983 172 S HN 0.663 nan 8.310 nan 0.000 0.235 173 Y N 1.653 121.911 120.300 -0.070 0.000 2.699 173 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 173 Y C 1.173 177.033 175.900 -0.068 0.000 1.141 173 Y CA -0.330 57.728 58.100 -0.071 0.000 1.246 173 Y CB 0.662 39.081 38.460 -0.069 0.000 1.426 173 Y HN 0.827 nan 8.280 nan 0.000 0.559 174 D N 0.801 121.300 120.400 0.166 0.000 2.772 174 D HA -0.186 4.453 4.640 -0.000 0.000 0.233 174 D C -1.060 175.274 176.300 0.056 0.000 1.143 174 D CA 0.748 54.794 54.000 0.076 0.000 0.700 174 D CB -1.043 39.791 40.800 0.057 0.000 1.076 174 D HN 0.273 nan 8.370 nan 0.000 0.430 175 L N -0.026 121.227 121.223 0.051 0.000 2.395 175 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 175 L C 1.803 178.769 176.870 0.160 0.000 1.133 175 L CA -0.017 54.847 54.840 0.041 0.000 0.812 175 L CB 1.056 43.078 42.059 -0.061 0.000 1.125 175 L HN 0.049 nan 8.230 nan 0.000 0.452 176 G N 0.741 109.706 108.800 0.276 0.000 2.599 176 G HA2 0.215 4.175 3.960 -0.000 0.000 0.264 176 G HA3 0.215 4.175 3.960 -0.000 0.000 0.264 176 G C -0.947 174.106 174.900 0.255 0.000 1.200 176 G CA -0.340 44.921 45.100 0.269 0.000 0.896 176 G HN 0.325 nan 8.290 nan 0.000 0.536 177 Y N -1.079 119.275 120.300 0.089 0.000 2.397 177 Y HA 0.309 4.859 4.550 -0.000 0.000 0.335 177 Y C 0.825 176.753 175.900 0.046 0.000 1.213 177 Y CA 0.086 58.231 58.100 0.075 0.000 1.391 177 Y CB 1.254 39.746 38.460 0.054 0.000 1.293 177 Y HN 0.147 nan 8.280 nan 0.000 0.557 178 V N 4.327 124.278 119.914 0.062 0.000 2.483 178 V HA 0.377 4.496 4.120 -0.000 0.000 0.295 178 V C -0.113 175.976 176.094 -0.008 0.000 1.035 178 V CA -1.167 61.047 62.300 -0.145 0.000 0.896 178 V CB 1.529 33.054 31.823 -0.495 0.000 0.986 178 V HN 0.557 nan 8.190 nan 0.000 0.447 179 R N 3.004 123.444 120.500 -0.100 0.000 2.537 179 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 179 R C 0.571 176.736 176.300 -0.226 0.000 1.058 179 R CA 0.254 56.146 56.100 -0.347 0.000 1.057 179 R CB 0.236 30.357 30.300 -0.298 0.000 0.973 179 R HN 0.706 nan 8.270 nan 0.000 0.438 180 L N 3.231 124.320 121.223 -0.223 0.000 2.599 180 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 180 L C 1.029 177.864 176.870 -0.058 0.000 1.141 180 L CA 0.701 55.478 54.840 -0.105 0.000 0.877 180 L CB -0.004 42.017 42.059 -0.064 0.000 1.009 180 L HN 1.090 nan 8.230 nan 0.000 0.447 181 G N 0.946 109.695 108.800 -0.086 0.000 2.182 181 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 181 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 181 G C -0.074 174.799 174.900 -0.045 0.000 1.042 181 G CA 0.232 45.304 45.100 -0.047 0.000 0.775 181 G HN 0.542 nan 8.290 nan 0.000 0.501 182 D N 0.323 120.678 120.400 -0.074 0.000 2.372 182 D HA 0.380 5.019 4.640 -0.000 0.000 0.243 182 D C -2.061 174.208 176.300 -0.052 0.000 1.121 182 D CA -1.410 52.553 54.000 -0.060 0.000 0.898 182 D CB 1.442 42.192 40.800 -0.084 0.000 1.202 182 D HN 0.252 nan 8.370 nan 0.000 0.428 183 P HA 0.183 nan 4.420 nan 0.000 0.275 183 P C -0.008 177.271 177.300 -0.036 0.000 1.228 183 P CA -0.381 62.700 63.100 -0.032 0.000 0.786 183 P CB 1.037 32.723 31.700 -0.024 0.000 0.927 184 I N -0.373 120.178 120.570 -0.031 0.000 2.863 184 I HA 0.633 4.803 4.170 -0.000 0.000 0.311 184 I C -2.563 173.541 176.117 -0.021 0.000 1.026 184 I CA -3.401 57.882 61.300 -0.028 0.000 1.077 184 I CB 1.144 39.127 38.000 -0.029 0.000 1.262 184 I HN 0.049 nan 8.210 nan 0.000 0.461 185 P HA 0.397 nan 4.420 nan 0.000 0.267 185 P C -0.959 176.334 177.300 -0.012 0.000 1.209 185 P CA 0.109 63.200 63.100 -0.014 0.000 0.763 185 P CB 0.741 32.434 31.700 -0.012 0.000 0.816 186 A N 3.223 126.037 122.820 -0.011 0.000 2.608 186 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 186 A C -1.268 176.311 177.584 -0.007 0.000 1.066 186 A CA -0.644 51.388 52.037 -0.009 0.000 0.676 186 A CB 1.139 20.133 19.000 -0.010 0.000 1.277 186 A HN 0.545 nan 8.150 nan 0.000 0.413 187 I N -1.407 119.159 120.570 -0.006 0.000 2.722 187 I HA 0.944 5.114 4.170 -0.000 0.000 0.295 187 I C -0.109 176.006 176.117 -0.004 0.000 1.161 187 I CA -0.807 60.490 61.300 -0.005 0.000 1.032 187 I CB 2.204 40.201 38.000 -0.004 0.000 1.244 187 I HN 1.100 nan 8.210 nan 0.000 0.421 188 G N 3.736 112.534 108.800 -0.003 0.000 2.692 188 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 188 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 188 G C -0.081 174.818 174.900 -0.002 0.000 1.423 188 G CA -0.879 44.219 45.100 -0.002 0.000 0.843 188 G HN 0.701 nan 8.290 nan 0.000 0.486 189 L N -0.455 120.767 121.223 -0.001 0.000 2.093 189 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 189 L C 0.917 177.787 176.870 -0.001 0.000 1.085 189 L CA 0.670 55.509 54.840 -0.001 0.000 0.755 189 L CB 0.012 42.071 42.059 -0.001 0.000 0.904 189 L HN 0.382 nan 8.230 nan 0.000 0.435 190 D N 0.830 121.229 120.400 -0.000 0.000 2.343 190 D HA 0.052 4.691 4.640 -0.000 0.000 0.255 190 D C -1.366 174.934 176.300 0.000 0.000 1.187 190 D CA -1.987 52.013 54.000 0.000 0.000 0.875 190 D CB 1.493 42.293 40.800 0.000 0.000 1.136 190 D HN -0.015 nan 8.370 nan 0.000 0.469 191 P HA -0.087 nan 4.420 nan 0.000 0.223 191 P C 0.520 177.821 177.300 0.002 0.000 1.151 191 P CA 0.696 63.797 63.100 0.001 0.000 0.787 191 P CB 0.440 32.141 31.700 0.002 0.000 0.788 192 K N -0.902 119.500 120.400 0.002 0.000 2.458 192 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 192 K C 1.233 177.835 176.600 0.003 0.000 1.024 192 K CA -0.293 55.996 56.287 0.003 0.000 1.108 192 K CB -0.121 32.382 32.500 0.005 0.000 0.846 192 K HN 0.199 nan 8.250 nan 0.000 0.518 193 M N 2.154 121.755 119.600 0.001 0.000 2.248 193 M HA 0.021 4.501 4.480 -0.000 0.000 0.345 193 M C -0.869 175.431 176.300 -0.001 0.000 1.243 193 M CA 0.748 56.048 55.300 0.000 0.000 1.090 193 M CB 0.505 33.104 32.600 -0.001 0.000 1.683 193 M HN -0.227 nan 8.290 nan 0.000 0.450 194 V N 4.447 124.361 119.914 -0.001 0.000 2.760 194 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 194 V C -0.705 175.386 176.094 -0.005 0.000 1.077 194 V CA -0.860 61.439 62.300 -0.002 0.000 0.910 194 V CB 1.787 33.611 31.823 0.001 0.000 1.008 194 V HN 0.980 nan 8.190 nan 0.000 0.424 195 A N 3.101 125.915 122.820 -0.010 0.000 2.375 195 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 195 A C -0.304 177.267 177.584 -0.022 0.000 1.066 195 A CA -0.222 51.806 52.037 -0.015 0.000 0.722 195 A CB 1.817 20.809 19.000 -0.015 0.000 1.206 195 A HN 1.017 nan 8.150 nan 0.000 0.435 196 T N -2.002 112.535 114.554 -0.029 0.000 2.865 196 T HA 0.598 4.948 4.350 -0.000 0.000 0.294 196 T C -0.776 173.889 174.700 -0.058 0.000 1.119 196 T CA -0.726 61.350 62.100 -0.040 0.000 1.007 196 T CB 1.357 70.205 68.868 -0.033 0.000 1.225 196 T HN 1.237 nan 8.240 nan 0.000 0.515 197 C N 2.386 121.640 119.300 -0.076 0.000 2.281 197 C HA 0.658 5.118 4.460 -0.000 0.000 0.323 197 C C -0.703 174.219 174.990 -0.114 0.000 1.270 197 C CA -0.415 58.544 59.018 -0.098 0.000 1.559 197 C CB -1.165 26.508 27.740 -0.112 0.000 2.239 197 C HN 0.873 nan 8.230 nan 0.000 0.488 198 D N 2.740 123.072 120.400 -0.114 0.000 2.332 198 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 198 D C 0.032 176.275 176.300 -0.095 0.000 1.050 198 D CA 0.170 54.111 54.000 -0.098 0.000 0.970 198 D CB 1.598 42.341 40.800 -0.094 0.000 1.141 198 D HN 0.697 nan 8.370 nan 0.000 0.485 199 S N -0.569 115.092 115.700 -0.065 0.000 2.515 199 S HA 0.190 4.660 4.470 -0.000 0.000 0.285 199 S C 0.772 175.364 174.600 -0.013 0.000 1.265 199 S CA 0.013 58.169 58.200 -0.074 0.000 1.079 199 S CB 0.323 63.467 63.200 -0.093 0.000 0.877 199 S HN 0.457 nan 8.310 nan 0.000 0.493 200 S N 1.478 117.171 115.700 -0.012 0.000 2.882 200 S HA 0.185 4.655 4.470 -0.000 0.000 0.258 200 S C -0.458 174.182 174.600 0.066 0.000 1.081 200 S CA -0.340 57.885 58.200 0.041 0.000 0.886 200 S CB -0.744 62.448 63.200 -0.012 0.000 0.855 200 S HN 0.662 nan 8.310 nan 0.000 0.467 201 D N 3.369 123.800 120.400 0.051 0.000 2.506 201 D HA 0.275 4.914 4.640 -0.000 0.000 0.234 201 D C 0.143 176.507 176.300 0.107 0.000 1.143 201 D CA 0.553 54.602 54.000 0.081 0.000 0.871 201 D CB -0.002 40.856 40.800 0.098 0.000 1.190 201 D HN 0.172 nan 8.370 nan 0.000 0.459 202 R N -0.634 119.926 120.500 0.100 0.000 3.201 202 R HA -0.105 4.235 4.340 -0.000 0.000 0.254 202 R C -2.465 173.878 176.300 0.072 0.000 0.978 202 R CA -0.009 56.147 56.100 0.093 0.000 0.661 202 R CB -1.925 28.465 30.300 0.149 0.000 1.170 202 R HN 0.460 nan 8.270 nan 0.000 0.430 203 P HA 0.085 nan 4.420 nan 0.000 0.272 203 P C -0.260 177.026 177.300 -0.023 0.000 1.230 203 P CA -0.100 63.020 63.100 0.033 0.000 0.788 203 P CB 0.743 32.470 31.700 0.045 0.000 0.949 204 R N 1.192 121.656 120.500 -0.060 0.000 2.407 204 R HA 0.540 4.880 4.340 -0.000 0.000 0.303 204 R C -1.329 174.854 176.300 -0.195 0.000 0.981 204 R CA -0.739 55.267 56.100 -0.157 0.000 0.905 204 R CB 0.934 31.123 30.300 -0.184 0.000 1.099 204 R HN 0.263 nan 8.270 nan 0.000 0.459 205 V N 5.095 124.854 119.914 -0.258 0.000 2.531 205 V HA 0.374 4.493 4.120 -0.000 0.000 0.301 205 V C -1.311 174.630 176.094 -0.255 0.000 1.034 205 V CA -0.718 61.471 62.300 -0.185 0.000 0.865 205 V CB 1.638 33.406 31.823 -0.092 0.000 0.995 205 V HN 0.701 nan 8.190 nan 0.000 0.424 206 Y N 1.676 121.945 120.300 -0.051 0.000 2.335 206 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 206 Y C 0.704 176.553 175.900 -0.085 0.000 0.977 206 Y CA -0.532 57.533 58.100 -0.059 0.000 1.114 206 Y CB 2.152 40.580 38.460 -0.054 0.000 1.182 206 Y HN 0.505 nan 8.280 nan 0.000 0.463 207 T N 5.626 120.218 114.554 0.063 0.000 2.770 207 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 207 T C -0.432 174.216 174.700 -0.087 0.000 0.988 207 T CA -0.470 61.614 62.100 -0.027 0.000 0.957 207 T CB 0.168 69.014 68.868 -0.036 0.000 0.930 207 T HN 0.379 nan 8.240 nan 0.000 0.443 208 I N 2.996 123.460 120.570 -0.176 0.000 2.389 208 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 208 I C 0.204 176.141 176.117 -0.299 0.000 0.999 208 I CA -0.683 60.431 61.300 -0.310 0.000 1.129 208 I CB 1.850 39.514 38.000 -0.560 0.000 1.288 208 I HN 0.471 nan 8.210 nan 0.000 0.444 209 T N 5.787 120.198 114.554 -0.239 0.000 3.005 209 T HA 0.252 4.601 4.350 -0.000 0.000 0.323 209 T C 1.159 175.735 174.700 -0.207 0.000 1.131 209 T CA -0.373 61.622 62.100 -0.175 0.000 0.977 209 T CB 1.234 70.039 68.868 -0.105 0.000 1.055 209 T HN 0.754 nan 8.240 nan 0.000 0.562 210 A N 2.668 125.348 122.820 -0.233 0.000 2.015 210 A HA 0.508 4.828 4.320 -0.000 0.000 0.219 210 A C 1.248 178.808 177.584 -0.039 0.000 1.163 210 A CA 0.768 52.712 52.037 -0.154 0.000 0.646 210 A CB 0.011 19.019 19.000 0.014 0.000 0.806 210 A HN 0.904 nan 8.150 nan 0.000 0.448 211 A N -1.052 121.751 122.820 -0.029 0.000 2.566 211 A HA 0.545 4.864 4.320 -0.000 0.000 0.297 211 A C -1.886 175.715 177.584 0.027 0.000 1.059 211 A CA -0.248 51.808 52.037 0.032 0.000 0.691 211 A CB 1.071 20.125 19.000 0.091 0.000 1.282 211 A HN 0.054 nan 8.150 nan 0.000 0.401 212 D N 1.943 122.386 120.400 0.071 0.000 2.363 212 D HA 0.400 5.040 4.640 -0.000 0.000 0.258 212 D C -0.623 175.727 176.300 0.083 0.000 1.259 212 D CA 0.284 54.312 54.000 0.046 0.000 0.921 212 D CB 0.225 41.043 40.800 0.029 0.000 1.201 212 D HN 0.471 nan 8.370 nan 0.000 0.524 213 D N 1.923 122.369 120.400 0.076 0.000 2.746 213 D HA -0.279 4.361 4.640 -0.000 0.000 0.236 213 D C -0.608 175.782 176.300 0.149 0.000 1.129 213 D CA 0.436 54.489 54.000 0.088 0.000 0.691 213 D CB -1.466 39.373 40.800 0.063 0.000 1.077 213 D HN 0.476 nan 8.370 nan 0.000 0.432 214 Y N 1.440 121.798 120.300 0.097 0.000 2.442 214 Y HA 0.171 4.720 4.550 -0.000 0.000 0.330 214 Y C 0.529 176.534 175.900 0.176 0.000 1.129 214 Y CA 0.150 58.331 58.100 0.135 0.000 1.365 214 Y CB 0.640 39.211 38.460 0.185 0.000 1.233 214 Y HN -0.059 nan 8.280 nan 0.000 0.529 215 Q N 8.069 127.477 119.800 -0.653 0.000 2.368 215 Q HA 0.182 4.522 4.340 -0.000 0.000 0.256 215 Q C -1.323 174.170 176.000 -0.845 0.000 0.980 215 Q CA -0.487 55.005 55.803 -0.518 0.000 0.887 215 Q CB 1.541 30.087 28.738 -0.321 0.000 1.221 215 Q HN 0.720 nan 8.270 nan 0.000 0.458 216 F N 1.523 120.953 119.950 -0.868 0.000 2.421 216 F HA 0.525 5.052 4.527 -0.000 0.000 0.337 216 F C -0.519 174.887 175.800 -0.656 0.000 1.105 216 F CA -0.448 56.979 58.000 -0.955 0.000 1.049 216 F CB 1.656 39.538 39.000 -1.863 0.000 1.139 216 F HN 0.354 nan 8.300 nan 0.000 0.479 217 S N 4.080 118.916 115.700 -1.441 0.000 2.614 217 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 217 S C -1.380 172.610 174.600 -1.016 0.000 1.161 217 S CA -0.427 57.181 58.200 -0.988 0.000 0.969 217 S CB 1.232 64.134 63.200 -0.498 0.000 1.059 217 S HN 0.966 nan 8.310 nan 0.000 0.482 218 S N 2.940 118.225 115.700 -0.693 0.000 2.565 218 S HA 0.464 4.934 4.470 -0.000 0.000 0.269 218 S C -1.805 172.722 174.600 -0.122 0.000 1.153 218 S CA -0.558 57.413 58.200 -0.381 0.000 0.835 218 S CB 1.683 64.685 63.200 -0.330 0.000 1.122 218 S HN 0.725 nan 8.310 nan 0.000 0.462 219 Q N 1.817 121.580 119.800 -0.063 0.000 2.327 219 Q HA 0.201 4.541 4.340 -0.000 0.000 0.254 219 Q C -0.745 175.296 176.000 0.068 0.000 0.952 219 Q CA -0.126 55.684 55.803 0.012 0.000 0.884 219 Q CB 0.643 29.379 28.738 -0.004 0.000 1.224 219 Q HN 0.756 nan 8.270 nan 0.000 0.422 220 Y N 2.204 122.518 120.300 0.022 0.000 2.546 220 Y HA -0.024 4.526 4.550 -0.000 0.000 0.351 220 Y C -0.402 175.522 175.900 0.039 0.000 1.266 220 Y CA 0.580 58.707 58.100 0.044 0.000 1.487 220 Y CB 0.541 39.024 38.460 0.039 0.000 1.365 220 Y HN 0.621 nan 8.280 nan 0.000 0.642 221 Q N 2.979 122.030 119.800 -1.248 0.000 2.443 221 Q HA 0.262 4.602 4.340 -0.000 0.000 0.258 221 Q C -1.542 173.840 176.000 -1.030 0.000 0.967 221 Q CA -0.603 54.687 55.803 -0.855 0.000 0.951 221 Q CB 1.419 29.958 28.738 -0.332 0.000 1.459 221 Q HN 0.889 nan 8.270 nan 0.000 0.415 222 S N 1.981 117.292 115.700 -0.648 0.000 2.558 222 S HA 0.436 4.906 4.470 -0.000 0.000 0.288 222 S C 1.151 175.662 174.600 -0.148 0.000 1.318 222 S CA 1.735 59.789 58.200 -0.243 0.000 1.056 222 S CB 0.193 63.372 63.200 -0.035 0.000 0.853 222 S HN 1.462 nan 8.310 nan 0.000 0.505 223 G N 2.672 111.445 108.800 -0.045 0.000 2.199 223 G HA2 0.092 4.052 3.960 -0.000 0.000 0.254 223 G HA3 0.092 4.052 3.960 -0.000 0.000 0.254 223 G C 1.329 176.218 174.900 -0.019 0.000 0.982 223 G CA 0.392 45.480 45.100 -0.020 0.000 0.632 223 G HN 2.335 nan 8.290 nan 0.000 0.529 224 G N -2.484 106.288 108.800 -0.047 0.000 2.756 224 G HA2 0.279 4.239 3.960 -0.000 0.000 0.678 224 G HA3 0.279 4.239 3.960 -0.000 0.000 0.678 224 G C -0.501 174.401 174.900 0.002 0.000 1.349 224 G CA 0.021 45.121 45.100 -0.001 0.000 0.847 224 G HN 1.551 nan 8.290 nan 0.000 0.548 225 V N 0.829 120.781 119.914 0.064 0.000 2.487 225 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 225 V C 0.487 176.646 176.094 0.107 0.000 1.028 225 V CA -0.187 62.174 62.300 0.102 0.000 0.860 225 V CB 1.868 33.814 31.823 0.206 0.000 0.991 225 V HN 1.067 nan 8.190 nan 0.000 0.427 226 T N 6.663 121.270 114.554 0.088 0.000 2.875 226 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 226 T C -0.249 174.515 174.700 0.107 0.000 0.995 226 T CA -0.139 62.009 62.100 0.080 0.000 1.060 226 T CB 1.013 69.911 68.868 0.051 0.000 0.967 226 T HN 0.678 nan 8.240 nan 0.000 0.476 227 I N -1.160 119.478 120.570 0.113 0.000 2.969 227 I HA 0.682 4.852 4.170 -0.000 0.000 0.307 227 I C -0.837 175.328 176.117 0.080 0.000 1.149 227 I CA -0.961 60.416 61.300 0.128 0.000 1.008 227 I CB 2.581 40.717 38.000 0.226 0.000 1.232 227 I HN 0.334 nan 8.210 nan 0.000 0.435 228 T N 4.690 119.268 114.554 0.041 0.000 2.874 228 T HA 0.263 4.613 4.350 -0.000 0.000 0.321 228 T C 0.689 175.378 174.700 -0.018 0.000 1.075 228 T CA -0.291 61.795 62.100 -0.024 0.000 0.966 228 T CB 1.161 69.985 68.868 -0.074 0.000 1.001 228 T HN 0.609 nan 8.240 nan 0.000 0.476 229 L N 4.208 125.429 121.223 -0.003 0.000 2.042 229 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 229 L C 0.221 177.136 176.870 0.074 0.000 1.076 229 L CA 1.883 56.743 54.840 0.034 0.000 0.749 229 L CB -0.349 41.794 42.059 0.140 0.000 0.893 229 L HN 0.720 nan 8.230 nan 0.000 0.432 230 F N -3.418 116.518 119.950 -0.023 0.000 2.773 230 F HA 0.613 5.140 4.527 -0.000 0.000 0.314 230 F C -0.823 174.960 175.800 -0.029 0.000 1.160 230 F CA -0.892 57.084 58.000 -0.040 0.000 0.920 230 F CB 0.602 39.569 39.000 -0.054 0.000 1.323 230 F HN -0.307 nan 8.300 nan 0.000 0.457 231 S N 1.322 117.144 115.700 0.203 0.000 2.572 231 S HA 0.897 5.366 4.470 -0.000 0.000 0.274 231 S C -1.489 173.258 174.600 0.244 0.000 1.150 231 S CA 0.179 58.436 58.200 0.095 0.000 0.944 231 S CB 1.107 64.295 63.200 -0.020 0.000 1.071 231 S HN 1.716 nan 8.310 nan 0.000 0.479 232 A N 4.040 126.992 122.820 0.220 0.000 2.475 232 A HA 0.688 5.008 4.320 -0.000 0.000 0.301 232 A C -0.845 176.733 177.584 -0.009 0.000 1.059 232 A CA -0.943 51.148 52.037 0.090 0.000 0.710 232 A CB 1.107 20.134 19.000 0.045 0.000 1.288 232 A HN 0.852 nan 8.150 nan 0.000 0.408 233 N N 0.538 119.212 118.700 -0.044 0.000 2.458 233 N HA 0.568 5.308 4.740 -0.000 0.000 0.270 233 N C -0.319 175.082 175.510 -0.183 0.000 1.102 233 N CA 0.029 53.042 53.050 -0.062 0.000 0.967 233 N CB 0.770 39.251 38.487 -0.010 0.000 1.078 233 N HN 0.683 nan 8.380 nan 0.000 0.471 234 I N -2.241 118.200 120.570 -0.215 0.000 3.191 234 I HA 0.592 4.762 4.170 -0.000 0.000 0.313 234 I C -1.480 174.594 176.117 -0.072 0.000 1.193 234 I CA -0.981 60.055 61.300 -0.439 0.000 0.968 234 I CB 2.627 40.173 38.000 -0.757 0.000 1.262 234 I HN 0.185 nan 8.210 nan 0.000 0.456 235 D N 2.070 122.534 120.400 0.107 0.000 2.646 235 D HA 0.740 5.380 4.640 -0.000 0.000 0.245 235 D C -1.188 175.201 176.300 0.149 0.000 1.099 235 D CA -0.214 53.878 54.000 0.152 0.000 0.849 235 D CB 2.472 43.398 40.800 0.209 0.000 1.448 235 D HN 0.908 nan 8.370 nan 0.000 0.489 236 A N 2.095 124.969 122.820 0.090 0.000 2.547 236 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 236 A C -0.347 177.244 177.584 0.013 0.000 1.056 236 A CA -0.487 51.587 52.037 0.062 0.000 0.688 236 A CB 1.036 20.066 19.000 0.050 0.000 1.282 236 A HN 0.568 nan 8.150 nan 0.000 0.400 237 I N 0.281 120.841 120.570 -0.016 0.000 4.398 237 I HA 0.115 4.285 4.170 -0.000 0.000 0.310 237 I C 1.180 177.269 176.117 -0.046 0.000 1.232 237 I CA 1.091 62.331 61.300 -0.101 0.000 1.312 237 I CB 0.899 38.739 38.000 -0.267 0.000 1.347 237 I HN 0.830 nan 8.210 nan 0.000 0.454 238 T N -1.431 113.138 114.554 0.025 0.000 2.762 238 T HA 0.411 4.761 4.350 -0.000 0.000 0.272 238 T C 0.293 175.040 174.700 0.078 0.000 0.982 238 T CA -0.459 61.675 62.100 0.056 0.000 1.013 238 T CB 1.135 70.066 68.868 0.105 0.000 1.309 238 T HN 0.124 nan 8.240 nan 0.000 0.572 239 S N 0.635 116.402 115.700 0.110 0.000 2.554 239 S HA 0.368 4.838 4.470 -0.000 0.000 0.290 239 S C 0.078 174.784 174.600 0.177 0.000 1.309 239 S CA -0.381 57.918 58.200 0.164 0.000 1.047 239 S CB -0.956 62.369 63.200 0.208 0.000 0.828 239 S HN 1.221 nan 8.310 nan 0.000 0.509 240 L N -1.294 119.985 121.223 0.093 0.000 2.600 240 L HA 0.931 5.271 4.340 -0.000 0.000 0.257 240 L C -0.728 176.103 176.870 -0.065 0.000 1.048 240 L CA -1.070 53.700 54.840 -0.117 0.000 0.869 240 L CB 1.873 43.902 42.059 -0.050 0.000 1.482 240 L HN 0.839 nan 8.230 nan 0.000 0.408 241 S N -0.083 115.530 115.700 -0.144 0.000 2.569 241 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 241 S C -0.891 173.701 174.600 -0.014 0.000 1.111 241 S CA -0.704 57.487 58.200 -0.014 0.000 0.887 241 S CB 1.865 65.098 63.200 0.055 0.000 1.095 241 S HN 0.664 nan 8.310 nan 0.000 0.476 242 I N 1.579 122.165 120.570 0.027 0.000 2.439 242 I HA 0.628 4.798 4.170 -0.000 0.000 0.285 242 I C 0.391 176.544 176.117 0.060 0.000 1.021 242 I CA -0.590 60.718 61.300 0.013 0.000 1.091 242 I CB 1.681 39.686 38.000 0.008 0.000 1.242 242 I HN 0.935 nan 8.210 nan 0.000 0.439 243 G N 3.116 111.934 108.800 0.031 0.000 2.685 243 G HA2 0.903 4.863 3.960 -0.000 0.000 0.298 243 G HA3 0.903 4.863 3.960 -0.000 0.000 0.298 243 G C -0.418 174.525 174.900 0.072 0.000 1.277 243 G CA -0.508 44.651 45.100 0.098 0.000 0.986 243 G HN 0.973 nan 8.290 nan 0.000 0.487 244 G N -1.216 107.694 108.800 0.183 0.000 2.315 244 G HA2 0.420 4.380 3.960 -0.000 0.000 0.296 244 G HA3 0.420 4.380 3.960 -0.000 0.000 0.296 244 G C -1.201 173.950 174.900 0.418 0.000 1.289 244 G CA 0.120 45.329 45.100 0.182 0.000 0.996 244 G HN 1.034 nan 8.290 nan 0.000 0.487 245 E N -1.035 119.383 120.200 0.363 0.000 2.400 245 E HA 0.496 4.846 4.350 -0.000 0.000 0.285 245 E C -1.508 175.224 176.600 0.220 0.000 1.005 245 E CA -0.759 55.826 56.400 0.309 0.000 0.816 245 E CB 1.609 31.386 29.700 0.129 0.000 1.220 245 E HN 0.600 nan 8.360 nan 0.000 0.426 246 L N 2.983 124.301 121.223 0.159 0.000 2.325 246 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 246 L C -0.661 176.097 176.870 -0.186 0.000 1.023 246 L CA -1.094 53.712 54.840 -0.058 0.000 0.811 246 L CB 1.895 43.900 42.059 -0.090 0.000 1.249 246 L HN 0.353 nan 8.230 nan 0.000 0.431 247 V N 2.714 122.420 119.914 -0.346 0.000 2.409 247 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 247 V C -0.639 175.169 176.094 -0.477 0.000 1.020 247 V CA -0.515 61.630 62.300 -0.259 0.000 0.848 247 V CB 1.484 33.203 31.823 -0.174 0.000 0.990 247 V HN 0.368 nan 8.190 nan 0.000 0.430 248 F N 2.743 122.614 119.950 -0.132 0.000 2.450 248 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 248 F C 0.500 176.354 175.800 0.089 0.000 1.093 248 F CA -0.387 57.544 58.000 -0.116 0.000 1.003 248 F CB 1.332 40.189 39.000 -0.238 0.000 1.151 248 F HN 0.467 nan 8.300 nan 0.000 0.474 249 H N 0.124 119.341 119.070 0.246 0.000 2.572 249 H HA 0.608 5.164 4.556 -0.000 0.000 0.359 249 H C -0.725 174.745 175.328 0.237 0.000 1.134 249 H CA -0.906 55.253 56.048 0.184 0.000 1.187 249 H CB 2.446 32.289 29.762 0.135 0.000 1.597 249 H HN 0.586 nan 8.280 nan 0.000 0.524 250 T N 0.264 114.984 114.554 0.277 0.000 2.932 250 T HA 0.145 4.494 4.350 -0.000 0.000 0.318 250 T C 0.318 175.054 174.700 0.061 0.000 1.265 250 T CA -0.423 61.800 62.100 0.204 0.000 1.036 250 T CB 1.194 70.190 68.868 0.213 0.000 1.209 250 T HN 0.655 nan 8.240 nan 0.000 0.484 251 S N 1.423 117.131 115.700 0.013 0.000 2.512 251 S HA 0.303 4.773 4.470 -0.000 0.000 0.216 251 S C 0.501 174.948 174.600 -0.254 0.000 1.006 251 S CA -0.171 57.974 58.200 -0.091 0.000 0.915 251 S CB 0.141 63.320 63.200 -0.036 0.000 0.824 251 S HN 0.519 nan 8.310 nan 0.000 0.497 252 V N 4.121 123.940 119.914 -0.157 0.000 2.649 252 V HA 0.304 4.424 4.120 -0.000 0.000 0.292 252 V C 0.150 176.096 176.094 -0.247 0.000 1.055 252 V CA -0.510 61.690 62.300 -0.167 0.000 1.023 252 V CB 0.509 32.340 31.823 0.013 0.000 0.992 252 V HN 0.509 nan 8.190 nan 0.000 0.480 253 H N 2.463 121.564 119.070 0.053 0.000 2.483 253 H HA 0.443 4.999 4.556 -0.000 0.000 0.338 253 H C 1.187 176.537 175.328 0.036 0.000 1.152 253 H CA 0.274 56.346 56.048 0.040 0.000 1.264 253 H CB 1.491 31.266 29.762 0.022 0.000 1.510 253 H HN 0.922 nan 8.280 nan 0.000 0.530 254 G N 1.440 110.327 108.800 0.144 0.000 2.143 254 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 254 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 254 G C 0.097 175.039 174.900 0.071 0.000 0.981 254 G CA -0.012 45.139 45.100 0.086 0.000 0.665 254 G HN 0.436 nan 8.290 nan 0.000 0.528 255 L N 0.260 121.528 121.223 0.075 0.000 2.375 255 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 255 L C 0.648 177.526 176.870 0.013 0.000 1.107 255 L CA -0.081 54.804 54.840 0.077 0.000 0.806 255 L CB 1.607 43.743 42.059 0.128 0.000 1.146 255 L HN 0.411 nan 8.230 nan 0.000 0.447 256 A N 3.675 126.491 122.820 -0.006 0.000 2.455 256 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 256 A C -1.067 176.443 177.584 -0.122 0.000 1.040 256 A CA -0.530 51.464 52.037 -0.071 0.000 0.697 256 A CB 1.381 20.358 19.000 -0.037 0.000 1.265 256 A HN 0.596 nan 8.150 nan 0.000 0.407 257 L N 1.363 122.449 121.223 -0.228 0.000 2.334 257 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 257 L C -0.737 176.010 176.870 -0.204 0.000 1.013 257 L CA -0.772 53.896 54.840 -0.286 0.000 0.816 257 L CB 1.961 43.667 42.059 -0.588 0.000 1.278 257 L HN 0.618 nan 8.230 nan 0.000 0.431 258 D N 1.693 122.001 120.400 -0.153 0.000 2.629 258 D HA 0.618 5.258 4.640 -0.000 0.000 0.250 258 D C -1.093 175.150 176.300 -0.094 0.000 1.126 258 D CA -0.171 53.766 54.000 -0.106 0.000 0.852 258 D CB 2.733 43.498 40.800 -0.058 0.000 1.335 258 D HN 0.596 nan 8.370 nan 0.000 0.518 259 A N 1.900 124.665 122.820 -0.091 0.000 2.374 259 A HA 0.712 5.031 4.320 -0.000 0.000 0.305 259 A C -0.560 176.996 177.584 -0.047 0.000 1.053 259 A CA -0.500 51.509 52.037 -0.047 0.000 0.726 259 A CB 1.812 20.786 19.000 -0.043 0.000 1.229 259 A HN 0.360 nan 8.150 nan 0.000 0.431 260 T N 2.886 117.420 114.554 -0.032 0.000 2.886 260 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 260 T C -0.553 174.055 174.700 -0.154 0.000 1.012 260 T CA -0.362 61.647 62.100 -0.151 0.000 0.982 260 T CB 1.030 69.715 68.868 -0.306 0.000 1.018 260 T HN 0.472 nan 8.240 nan 0.000 0.451 261 I N 3.015 123.475 120.570 -0.184 0.000 2.392 261 I HA 0.423 4.592 4.170 -0.000 0.000 0.295 261 I C -0.897 175.057 176.117 -0.271 0.000 0.985 261 I CA -0.755 60.486 61.300 -0.097 0.000 1.221 261 I CB 1.127 39.142 38.000 0.025 0.000 1.366 261 I HN 0.662 nan 8.210 nan 0.000 0.467 262 Y N 5.639 125.911 120.300 -0.048 0.000 2.409 262 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 262 Y C -0.142 175.732 175.900 -0.044 0.000 0.973 262 Y CA -0.768 57.306 58.100 -0.043 0.000 1.064 262 Y CB 1.806 40.231 38.460 -0.058 0.000 1.207 262 Y HN 0.252 nan 8.280 nan 0.000 0.452 263 L N 5.183 126.475 121.223 0.116 0.000 2.298 263 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 263 L C -0.958 175.945 176.870 0.055 0.000 1.013 263 L CA -0.717 54.157 54.840 0.058 0.000 0.824 263 L CB 0.928 43.005 42.059 0.030 0.000 1.221 263 L HN 0.477 nan 8.230 nan 0.000 0.418 264 I N 2.207 122.796 120.570 0.032 0.000 2.437 264 I HA 0.445 4.614 4.170 -0.000 0.000 0.298 264 I C 0.908 177.032 176.117 0.013 0.000 0.984 264 I CA -0.310 60.998 61.300 0.014 0.000 1.214 264 I CB 1.435 39.425 38.000 -0.016 0.000 1.365 264 I HN 0.519 nan 8.210 nan 0.000 0.469 265 G N 2.824 111.632 108.800 0.014 0.000 2.580 265 G HA2 0.217 4.177 3.960 -0.000 0.000 0.278 265 G HA3 0.217 4.177 3.960 -0.000 0.000 0.278 265 G C 0.361 175.301 174.900 0.065 0.000 1.212 265 G CA -0.337 44.789 45.100 0.042 0.000 0.939 265 G HN 0.573 nan 8.290 nan 0.000 0.513 266 F N 0.600 120.520 119.950 -0.049 0.000 2.250 266 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 266 F C 2.149 177.861 175.800 -0.146 0.000 1.077 266 F CA 1.936 59.840 58.000 -0.159 0.000 1.348 266 F CB 0.218 39.007 39.000 -0.351 0.000 1.040 266 F HN 0.431 nan 8.300 nan 0.000 0.509 267 D N -1.107 119.256 120.400 -0.061 0.000 2.328 267 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 267 D C 1.825 178.085 176.300 -0.067 0.000 1.066 267 D CA 0.728 54.691 54.000 -0.062 0.000 0.861 267 D CB -0.435 40.496 40.800 0.218 0.000 0.912 267 D HN 0.398 nan 8.370 nan 0.000 0.521 268 G N 0.153 108.899 108.800 -0.089 0.000 2.199 268 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 268 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 268 G C 0.565 175.443 174.900 -0.037 0.000 0.982 268 G CA 0.596 45.651 45.100 -0.075 0.000 0.632 268 G HN 0.832 nan 8.290 nan 0.000 0.529 269 T N -0.773 113.780 114.554 -0.001 0.000 2.868 269 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 269 T C 0.383 175.091 174.700 0.012 0.000 1.028 269 T CA 0.623 62.730 62.100 0.012 0.000 1.059 269 T CB 1.590 70.483 68.868 0.042 0.000 0.991 269 T HN 0.332 nan 8.240 nan 0.000 0.531 270 T N 2.382 116.951 114.554 0.025 0.000 2.794 270 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 270 T C 1.247 175.976 174.700 0.047 0.000 0.949 270 T CA -0.717 61.416 62.100 0.056 0.000 1.101 270 T CB 1.070 70.005 68.868 0.111 0.000 0.905 270 T HN 0.549 nan 8.240 nan 0.000 0.516 271 V N 3.465 123.402 119.914 0.038 0.000 2.922 271 V HA 0.266 4.385 4.120 -0.000 0.000 0.242 271 V C 0.480 176.585 176.094 0.019 0.000 1.094 271 V CA 0.558 62.866 62.300 0.012 0.000 1.106 271 V CB 0.140 31.953 31.823 -0.016 0.000 0.799 271 V HN 0.685 nan 8.190 nan 0.000 0.474 272 I N 0.172 120.760 120.570 0.031 0.000 2.686 272 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 272 I C -0.534 175.582 176.117 -0.001 0.000 1.114 272 I CA 0.076 61.383 61.300 0.013 0.000 1.038 272 I CB 1.833 39.836 38.000 0.005 0.000 1.238 272 I HN 0.148 nan 8.210 nan 0.000 0.420 273 T N 5.092 119.613 114.554 -0.054 0.000 2.881 273 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 273 T C -0.936 173.670 174.700 -0.158 0.000 1.000 273 T CA -0.504 61.485 62.100 -0.184 0.000 0.978 273 T CB 1.632 70.384 68.868 -0.194 0.000 0.997 273 T HN 0.501 nan 8.240 nan 0.000 0.443 274 R N 2.423 122.806 120.500 -0.195 0.000 2.574 274 R HA 0.787 5.127 4.340 -0.000 0.000 0.288 274 R C -0.473 175.750 176.300 -0.128 0.000 1.004 274 R CA -0.643 55.390 56.100 -0.112 0.000 0.895 274 R CB 1.743 32.017 30.300 -0.044 0.000 1.191 274 R HN 0.941 nan 8.270 nan 0.000 0.444 275 A N 2.368 125.128 122.820 -0.100 0.000 2.401 275 A HA 0.372 4.692 4.320 -0.000 0.000 0.259 275 A C 0.442 177.981 177.584 -0.075 0.000 1.103 275 A CA -0.283 51.696 52.037 -0.096 0.000 0.789 275 A CB 0.746 19.697 19.000 -0.081 0.000 1.035 275 A HN 0.536 nan 8.150 nan 0.000 0.491 276 V N 1.307 121.168 119.914 -0.089 0.000 3.455 276 V HA 0.443 4.563 4.120 -0.000 0.000 0.250 276 V C 0.895 176.873 176.094 -0.192 0.000 1.230 276 V CA 1.473 63.691 62.300 -0.137 0.000 1.105 276 V CB 0.344 32.103 31.823 -0.107 0.000 0.850 276 V HN 1.158 nan 8.190 nan 0.000 0.461 277 A N -0.864 121.865 122.820 -0.151 0.000 2.520 277 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 277 A C -0.744 176.769 177.584 -0.119 0.000 1.051 277 A CA -0.266 51.679 52.037 -0.154 0.000 0.690 277 A CB 2.056 20.941 19.000 -0.191 0.000 1.281 277 A HN 0.033 nan 8.150 nan 0.000 0.402 278 S N 1.246 116.883 115.700 -0.105 0.000 2.733 278 S HA 0.491 4.961 4.470 -0.000 0.000 0.294 278 S C -0.509 174.046 174.600 -0.076 0.000 1.149 278 S CA 0.323 58.475 58.200 -0.080 0.000 1.034 278 S CB 0.780 63.943 63.200 -0.063 0.000 1.015 278 S HN 1.603 nan 8.310 nan 0.000 0.486 279 D N 3.449 123.805 120.400 -0.073 0.000 2.686 279 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 279 D C -0.488 175.764 176.300 -0.080 0.000 1.160 279 D CA 0.746 54.708 54.000 -0.064 0.000 0.645 279 D CB -1.152 39.624 40.800 -0.041 0.000 1.039 279 D HN 0.463 nan 8.370 nan 0.000 0.423 280 N N 0.405 119.034 118.700 -0.119 0.000 2.415 280 N HA 0.385 5.125 4.740 -0.000 0.000 0.246 280 N C 0.370 175.796 175.510 -0.140 0.000 1.078 280 N CA 0.494 53.463 53.050 -0.134 0.000 0.942 280 N CB 0.699 39.076 38.487 -0.184 0.000 1.140 280 N HN 0.390 nan 8.380 nan 0.000 0.501 281 G N 2.966 111.713 108.800 -0.089 0.000 2.442 281 G HA2 0.357 4.316 3.960 -0.000 0.000 0.249 281 G HA3 0.357 4.316 3.960 -0.000 0.000 0.249 281 G C 0.031 174.887 174.900 -0.072 0.000 1.263 281 G CA -0.400 44.660 45.100 -0.067 0.000 0.846 281 G HN 0.581 nan 8.290 nan 0.000 0.555 282 L N 1.713 122.901 121.223 -0.059 0.000 2.272 282 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 282 L C 0.450 177.331 176.870 0.019 0.000 1.032 282 L CA -0.570 54.248 54.840 -0.036 0.000 0.810 282 L CB 1.645 43.675 42.059 -0.047 0.000 1.205 282 L HN 0.377 nan 8.230 nan 0.000 0.422 283 T N 1.237 115.811 114.554 0.033 0.000 2.882 283 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 283 T C 0.343 175.074 174.700 0.052 0.000 0.992 283 T CA -0.367 61.762 62.100 0.049 0.000 1.076 283 T CB 1.349 70.243 68.868 0.044 0.000 0.961 283 T HN 0.491 nan 8.240 nan 0.000 0.490 284 T N 1.972 116.557 114.554 0.052 0.000 2.898 284 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 284 T C 1.440 176.151 174.700 0.019 0.000 1.049 284 T CA 0.664 62.773 62.100 0.015 0.000 1.095 284 T CB 0.535 69.383 68.868 -0.034 0.000 0.976 284 T HN 0.971 nan 8.240 nan 0.000 0.539 285 G N 1.489 110.281 108.800 -0.013 0.000 2.203 285 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 285 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 285 G C 0.110 174.975 174.900 -0.059 0.000 1.012 285 G CA 0.969 46.044 45.100 -0.042 0.000 0.749 285 G HN 0.991 nan 8.290 nan 0.000 0.512 286 I N -5.206 115.340 120.570 -0.040 0.000 3.279 286 I HA 0.688 4.858 4.170 -0.000 0.000 0.315 286 I C -1.109 175.040 176.117 0.052 0.000 1.187 286 I CA -1.632 59.658 61.300 -0.016 0.000 0.953 286 I CB 1.623 39.637 38.000 0.023 0.000 1.279 286 I HN -0.181 nan 8.210 nan 0.000 0.465 287 D N 3.007 123.471 120.400 0.108 0.000 2.316 287 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 287 D C -0.870 175.528 176.300 0.163 0.000 1.171 287 D CA 0.051 54.192 54.000 0.235 0.000 0.856 287 D CB 0.669 41.582 40.800 0.189 0.000 1.090 287 D HN 0.430 nan 8.370 nan 0.000 0.476 288 N N 2.921 121.739 118.700 0.197 0.000 2.414 288 N HA 0.205 4.944 4.740 -0.000 0.000 0.256 288 N C -0.146 175.444 175.510 0.134 0.000 1.029 288 N CA -0.323 52.810 53.050 0.139 0.000 0.948 288 N CB 1.789 40.359 38.487 0.140 0.000 1.102 288 N HN 0.264 nan 8.380 nan 0.000 0.496 289 L N 2.561 123.828 121.223 0.074 0.000 2.265 289 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 289 L C 0.518 177.398 176.870 0.018 0.000 1.058 289 L CA -0.131 54.736 54.840 0.046 0.000 0.809 289 L CB 0.929 43.003 42.059 0.024 0.000 1.179 289 L HN 0.379 nan 8.230 nan 0.000 0.429 290 M N 6.621 126.229 119.600 0.012 0.000 2.158 290 M HA 0.406 4.886 4.480 -0.000 0.000 0.326 290 M C -2.615 173.544 176.300 -0.236 0.000 1.014 290 M CA -1.543 53.700 55.300 -0.094 0.000 0.961 290 M CB 1.344 33.947 32.600 0.006 0.000 1.327 290 M HN 0.192 nan 8.290 nan 0.000 0.393 291 P HA 0.363 nan 4.420 nan 0.000 0.276 291 P C -1.442 175.657 177.300 -0.336 0.000 1.244 291 P CA -0.064 62.947 63.100 -0.149 0.000 0.801 291 P CB 0.638 32.312 31.700 -0.044 0.000 1.006 292 F N 1.010 120.970 119.950 0.016 0.000 2.467 292 F HA 0.418 4.945 4.527 -0.000 0.000 0.336 292 F C 0.782 176.591 175.800 0.015 0.000 1.123 292 F CA -0.188 57.822 58.000 0.016 0.000 0.964 292 F CB 1.307 40.322 39.000 0.024 0.000 1.136 292 F HN 0.126 nan 8.300 nan 0.000 0.447 293 N N 5.287 124.079 118.700 0.153 0.000 2.703 293 N HA 0.267 5.007 4.740 -0.000 0.000 0.283 293 N C -1.389 174.176 175.510 0.092 0.000 1.851 293 N CA -0.090 53.022 53.050 0.103 0.000 0.826 293 N CB 1.241 39.760 38.487 0.054 0.000 1.239 293 N HN 0.430 nan 8.380 nan 0.000 0.495 294 L N 0.743 122.035 121.223 0.116 0.000 2.309 294 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 294 L C -0.079 176.836 176.870 0.074 0.000 1.036 294 L CA -0.955 53.937 54.840 0.087 0.000 0.806 294 L CB 1.978 44.096 42.059 0.098 0.000 1.220 294 L HN -0.183 nan 8.230 nan 0.000 0.429 295 V N 4.618 124.571 119.914 0.065 0.000 2.443 295 V HA 0.378 4.498 4.120 -0.000 0.000 0.293 295 V C -0.294 175.837 176.094 0.061 0.000 1.021 295 V CA -0.424 61.923 62.300 0.078 0.000 0.848 295 V CB 2.056 33.927 31.823 0.079 0.000 0.998 295 V HN 0.416 nan 8.190 nan 0.000 0.424 296 I N 7.787 128.395 120.570 0.064 0.000 2.330 296 I HA 0.401 4.570 4.170 -0.000 0.000 0.286 296 I C -2.081 174.073 176.117 0.060 0.000 1.025 296 I CA -3.153 58.176 61.300 0.048 0.000 1.197 296 I CB 1.210 39.231 38.000 0.035 0.000 1.358 296 I HN 0.375 nan 8.210 nan 0.000 0.467 297 P HA 0.178 nan 4.420 nan 0.000 0.274 297 P C 0.690 178.012 177.300 0.036 0.000 1.231 297 P CA -0.146 62.981 63.100 0.044 0.000 0.790 297 P CB 1.204 32.920 31.700 0.028 0.000 0.951 298 T N 1.262 115.838 114.554 0.037 0.000 2.665 298 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 298 T C 1.661 176.370 174.700 0.014 0.000 1.035 298 T CA 2.110 64.226 62.100 0.027 0.000 1.151 298 T CB -0.947 67.939 68.868 0.029 0.000 0.862 298 T HN 0.642 nan 8.240 nan 0.000 0.438 299 N N 1.506 120.214 118.700 0.014 0.000 2.430 299 N HA -0.181 4.558 4.740 -0.000 0.000 0.186 299 N C 1.377 176.894 175.510 0.011 0.000 1.032 299 N CA 1.106 54.163 53.050 0.013 0.000 0.893 299 N CB -0.238 38.257 38.487 0.013 0.000 0.957 299 N HN 0.530 nan 8.380 nan 0.000 0.442 300 E N 0.169 120.375 120.200 0.011 0.000 2.299 300 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 300 E C 0.200 176.800 176.600 -0.001 0.000 0.998 300 E CA 0.025 56.429 56.400 0.008 0.000 0.851 300 E CB 0.255 29.961 29.700 0.010 0.000 0.795 300 E HN 0.425 nan 8.360 nan 0.000 0.492 301 I N 2.409 122.976 120.570 -0.006 0.000 2.329 301 I HA -0.033 4.137 4.170 -0.000 0.000 0.295 301 I C 1.385 177.475 176.117 -0.046 0.000 1.109 301 I CA 0.008 61.292 61.300 -0.026 0.000 1.297 301 I CB 0.932 38.917 38.000 -0.024 0.000 1.433 301 I HN 0.031 nan 8.210 nan 0.000 0.509 302 T N 1.749 116.263 114.554 -0.067 0.000 3.081 302 T HA 0.040 4.390 4.350 -0.000 0.000 0.255 302 T C 0.456 175.001 174.700 -0.258 0.000 1.113 302 T CA 0.120 62.172 62.100 -0.080 0.000 1.082 302 T CB -0.038 68.809 68.868 -0.035 0.000 0.939 302 T HN 0.717 nan 8.240 nan 0.000 0.506 303 Q N -0.362 119.228 119.800 -0.350 0.000 2.472 303 Q HA 0.525 4.864 4.340 -0.000 0.000 0.281 303 Q C -3.481 172.382 176.000 -0.228 0.000 0.997 303 Q CA -2.405 53.042 55.803 -0.594 0.000 0.828 303 Q CB 0.889 28.853 28.738 -1.291 0.000 1.443 303 Q HN -0.121 nan 8.270 nan 0.000 0.390 304 P HA -0.024 nan 4.420 nan 0.000 0.261 304 P C -0.648 176.676 177.300 0.040 0.000 1.173 304 P CA 0.210 63.326 63.100 0.027 0.000 0.760 304 P CB 0.247 32.052 31.700 0.174 0.000 0.783 305 I N 3.302 123.890 120.570 0.030 0.000 2.395 305 I HA 0.110 4.279 4.170 -0.000 0.000 0.289 305 I C 1.497 177.651 176.117 0.061 0.000 1.023 305 I CA 0.342 61.663 61.300 0.035 0.000 1.350 305 I CB 0.542 38.553 38.000 0.018 0.000 1.409 305 I HN 0.424 nan 8.210 nan 0.000 0.507 306 T N 0.097 114.688 114.554 0.061 0.000 3.043 306 T HA 0.253 4.603 4.350 -0.000 0.000 0.272 306 T C 0.362 175.070 174.700 0.014 0.000 0.990 306 T CA -0.050 62.090 62.100 0.066 0.000 0.897 306 T CB 0.091 69.042 68.868 0.138 0.000 1.111 306 T HN 0.631 nan 8.240 nan 0.000 0.529 307 S N 0.392 116.089 115.700 -0.005 0.000 2.567 307 S HA 0.732 5.201 4.470 -0.000 0.000 0.270 307 S C -1.586 173.007 174.600 -0.013 0.000 1.152 307 S CA -1.030 57.156 58.200 -0.023 0.000 0.835 307 S CB 1.847 65.034 63.200 -0.022 0.000 1.115 307 S HN 0.507 nan 8.310 nan 0.000 0.459 308 I N 1.232 121.802 120.570 -0.001 0.000 2.647 308 I HA 0.749 4.919 4.170 -0.000 0.000 0.295 308 I C -1.703 174.403 176.117 -0.017 0.000 1.078 308 I CA -0.700 60.615 61.300 0.024 0.000 1.048 308 I CB 1.896 39.929 38.000 0.055 0.000 1.239 308 I HN 1.052 nan 8.210 nan 0.000 0.421 309 K N 6.346 126.673 120.400 -0.120 0.000 2.527 309 K HA 0.559 4.878 4.320 -0.000 0.000 0.260 309 K C -2.239 174.151 176.600 -0.349 0.000 0.937 309 K CA -0.933 55.115 56.287 -0.398 0.000 0.826 309 K CB 2.387 34.742 32.500 -0.242 0.000 1.359 309 K HN 0.482 nan 8.250 nan 0.000 0.434 310 L N 1.417 122.222 121.223 -0.697 0.000 2.313 310 L HA 0.448 4.788 4.340 -0.000 0.000 0.283 310 L C -0.973 175.833 176.870 -0.107 0.000 1.013 310 L CA 0.015 54.676 54.840 -0.299 0.000 0.816 310 L CB 1.622 43.514 42.059 -0.279 0.000 1.236 310 L HN 0.824 nan 8.230 nan 0.000 0.419 311 E N 4.873 125.120 120.200 0.079 0.000 2.179 311 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 311 E C -1.250 175.406 176.600 0.092 0.000 0.945 311 E CA -0.545 55.921 56.400 0.110 0.000 0.792 311 E CB 1.709 31.557 29.700 0.246 0.000 1.125 311 E HN 0.571 nan 8.360 nan 0.000 0.397 312 I N 3.384 124.007 120.570 0.088 0.000 2.436 312 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 312 I C -0.848 175.294 176.117 0.042 0.000 1.010 312 I CA -0.941 60.396 61.300 0.061 0.000 1.098 312 I CB 1.906 39.976 38.000 0.118 0.000 1.266 312 I HN 0.183 nan 8.210 nan 0.000 0.434 313 V N 4.826 124.739 119.914 -0.002 0.000 2.384 313 V HA 0.361 4.480 4.120 -0.000 0.000 0.287 313 V C 0.122 176.203 176.094 -0.022 0.000 1.020 313 V CA -0.424 61.879 62.300 0.005 0.000 0.850 313 V CB 1.521 33.349 31.823 0.010 0.000 0.987 313 V HN 0.699 nan 8.190 nan 0.000 0.436 314 T N 4.362 118.920 114.554 0.008 0.000 2.767 314 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 314 T C 0.096 174.856 174.700 0.099 0.000 0.973 314 T CA -0.307 61.823 62.100 0.051 0.000 0.996 314 T CB 1.187 70.110 68.868 0.091 0.000 0.927 314 T HN 0.911 nan 8.240 nan 0.000 0.456 315 S N 2.789 118.545 115.700 0.093 0.000 2.627 315 S HA 0.737 5.207 4.470 -0.000 0.000 0.283 315 S C -1.184 173.515 174.600 0.165 0.000 1.127 315 S CA -1.068 57.210 58.200 0.130 0.000 0.863 315 S CB 2.180 65.432 63.200 0.087 0.000 1.121 315 S HN 0.577 nan 8.310 nan 0.000 0.479 316 K N 1.337 121.887 120.400 0.250 0.000 2.640 316 K HA 0.373 4.693 4.320 -0.000 0.000 0.245 316 K C 1.056 177.754 176.600 0.163 0.000 0.962 316 K CA -0.238 56.164 56.287 0.192 0.000 0.896 316 K CB 1.260 33.873 32.500 0.187 0.000 1.147 316 K HN 0.821 nan 8.250 nan 0.000 0.445 317 S N 2.211 117.964 115.700 0.088 0.000 2.365 317 S HA -0.150 4.319 4.470 -0.000 0.000 0.221 317 S C 1.358 175.965 174.600 0.011 0.000 1.037 317 S CA 1.245 59.481 58.200 0.061 0.000 1.060 317 S CB -0.494 62.727 63.200 0.034 0.000 0.974 317 S HN 0.662 nan 8.310 nan 0.000 0.427 318 G N 1.876 110.653 108.800 -0.038 0.000 3.741 318 G HA2 0.549 4.509 3.960 -0.000 0.000 0.263 318 G HA3 0.549 4.509 3.960 -0.000 0.000 0.263 318 G C 0.162 174.943 174.900 -0.200 0.000 1.175 318 G CA -0.154 44.897 45.100 -0.082 0.000 1.642 318 G HN 0.722 nan 8.290 nan 0.000 0.644 319 G N -0.152 108.404 108.800 -0.406 0.000 2.437 319 G HA2 0.613 4.573 3.960 -0.000 0.000 0.319 319 G HA3 0.613 4.573 3.960 -0.000 0.000 0.319 319 G C -0.414 173.903 174.900 -0.973 0.000 1.158 319 G CA -0.709 43.844 45.100 -0.911 0.000 0.899 319 G HN 0.599 nan 8.290 nan 0.000 0.502 320 Q N -0.499 118.863 119.800 -0.731 0.000 2.421 320 Q HA 0.715 5.054 4.340 -0.000 0.000 0.280 320 Q C -0.282 175.738 176.000 0.034 0.000 1.085 320 Q CA -1.075 54.588 55.803 -0.233 0.000 0.807 320 Q CB 1.876 30.549 28.738 -0.108 0.000 1.405 320 Q HN 0.829 nan 8.270 nan 0.000 0.419 321 A N 0.715 123.656 122.820 0.201 0.000 2.586 321 A HA 0.356 4.676 4.320 -0.000 0.000 0.231 321 A C 1.350 179.005 177.584 0.120 0.000 1.055 321 A CA 1.218 53.380 52.037 0.209 0.000 0.756 321 A CB -1.055 18.019 19.000 0.123 0.000 0.988 321 A HN 1.690 nan 8.150 nan 0.000 0.509 322 G N 1.037 109.904 108.800 0.113 0.000 2.454 322 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 322 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 322 G C 0.217 175.157 174.900 0.067 0.000 1.138 322 G CA 0.426 45.565 45.100 0.065 0.000 0.667 322 G HN 0.958 nan 8.290 nan 0.000 0.512 323 D N 2.153 122.599 120.400 0.077 0.000 2.658 323 D HA 0.279 4.918 4.640 -0.000 0.000 0.230 323 D C 0.557 176.918 176.300 0.101 0.000 1.118 323 D CA 0.781 54.818 54.000 0.062 0.000 0.848 323 D CB 0.522 41.317 40.800 -0.007 0.000 1.160 323 D HN 0.267 nan 8.370 nan 0.000 0.497 324 Q N 2.738 122.574 119.800 0.060 0.000 2.314 324 Q HA 0.299 4.638 4.340 -0.000 0.000 0.259 324 Q C 0.003 176.041 176.000 0.063 0.000 0.951 324 Q CA -0.287 55.541 55.803 0.042 0.000 0.909 324 Q CB 1.346 30.083 28.738 -0.002 0.000 1.236 324 Q HN 0.401 nan 8.270 nan 0.000 0.444 325 M N 1.811 121.466 119.600 0.091 0.000 2.188 325 M HA 0.426 4.906 4.480 -0.000 0.000 0.357 325 M C -0.015 176.347 176.300 0.104 0.000 1.204 325 M CA -0.357 55.044 55.300 0.169 0.000 1.095 325 M CB 1.387 34.166 32.600 0.297 0.000 1.604 325 M HN 0.594 nan 8.290 nan 0.000 0.464 326 S N 3.057 118.853 115.700 0.160 0.000 2.543 326 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 326 S C -1.810 172.951 174.600 0.269 0.000 1.149 326 S CA -0.986 57.259 58.200 0.075 0.000 0.866 326 S CB 1.705 64.873 63.200 -0.052 0.000 1.111 326 S HN 0.989 nan 8.310 nan 0.000 0.457 327 W N 0.329 121.817 121.300 0.313 0.000 3.059 327 W HA 0.714 5.374 4.660 -0.000 0.000 0.329 327 W C -1.288 175.379 176.519 0.247 0.000 1.246 327 W CA -0.525 56.979 57.345 0.265 0.000 1.190 327 W CB 0.861 30.497 29.460 0.293 0.000 1.423 327 W HN 1.137 nan 8.180 nan 0.000 0.571 328 S N 1.276 117.389 115.700 0.688 0.000 2.513 328 S HA 0.886 5.356 4.470 -0.000 0.000 0.299 328 S C -0.922 173.920 174.600 0.403 0.000 1.087 328 S CA -0.244 58.242 58.200 0.478 0.000 1.012 328 S CB 1.918 65.263 63.200 0.242 0.000 1.044 328 S HN 1.211 nan 8.310 nan 0.000 0.485 329 A N 1.985 124.993 122.820 0.314 0.000 2.469 329 A HA 0.928 5.247 4.320 -0.000 0.000 0.299 329 A C -0.424 177.104 177.584 -0.093 0.000 1.098 329 A CA -0.796 51.175 52.037 -0.109 0.000 0.737 329 A CB 1.886 20.717 19.000 -0.282 0.000 1.312 329 A HN 0.922 nan 8.150 nan 0.000 0.414 330 S N -1.227 114.328 115.700 -0.242 0.000 2.533 330 S HA 0.864 5.334 4.470 -0.000 0.000 0.271 330 S C -0.379 174.128 174.600 -0.154 0.000 1.143 330 S CA 0.134 58.251 58.200 -0.140 0.000 0.891 330 S CB 1.960 65.082 63.200 -0.130 0.000 1.105 330 S HN 2.281 nan 8.310 nan 0.000 0.468 331 G N 1.268 110.015 108.800 -0.089 0.000 2.340 331 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 331 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 331 G C -1.409 173.456 174.900 -0.059 0.000 1.488 331 G CA -0.116 44.948 45.100 -0.061 0.000 0.878 331 G HN 1.183 nan 8.290 nan 0.000 0.618 332 S N -0.850 114.819 115.700 -0.051 0.000 2.564 332 S HA 0.879 5.349 4.470 -0.000 0.000 0.274 332 S C -0.647 173.880 174.600 -0.122 0.000 1.124 332 S CA -0.933 57.206 58.200 -0.101 0.000 0.869 332 S CB 1.904 65.056 63.200 -0.081 0.000 1.105 332 S HN 1.144 nan 8.310 nan 0.000 0.472 333 L N 0.484 121.579 121.223 -0.213 0.000 2.301 333 L HA 0.992 5.332 4.340 -0.000 0.000 0.264 333 L C -0.345 176.427 176.870 -0.164 0.000 1.016 333 L CA -1.439 53.241 54.840 -0.267 0.000 0.821 333 L CB 1.841 43.611 42.059 -0.483 0.000 1.346 333 L HN 0.908 nan 8.230 nan 0.000 0.429 334 A N 1.072 123.823 122.820 -0.115 0.000 2.335 334 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 334 A C -0.869 176.693 177.584 -0.036 0.000 1.118 334 A CA -0.511 51.494 52.037 -0.053 0.000 0.757 334 A CB 1.522 20.505 19.000 -0.029 0.000 1.188 334 A HN 0.396 nan 8.150 nan 0.000 0.460 335 V N 2.704 122.628 119.914 0.016 0.000 2.347 335 V HA 0.428 4.548 4.120 -0.000 0.000 0.280 335 V C 0.150 176.277 176.094 0.056 0.000 1.021 335 V CA -0.203 62.123 62.300 0.043 0.000 0.847 335 V CB 1.290 33.167 31.823 0.090 0.000 0.990 335 V HN 0.867 nan 8.190 nan 0.000 0.444 336 T N 6.629 121.160 114.554 -0.038 0.000 2.756 336 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 336 T C -0.047 174.522 174.700 -0.219 0.000 0.985 336 T CA -0.245 61.785 62.100 -0.117 0.000 0.955 336 T CB 0.476 69.251 68.868 -0.155 0.000 0.930 336 T HN 0.324 nan 8.240 nan 0.000 0.451 337 I N 4.710 125.209 120.570 -0.117 0.000 2.291 337 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 337 I C 0.712 176.774 176.117 -0.092 0.000 1.064 337 I CA -0.738 60.510 61.300 -0.086 0.000 1.269 337 I CB -0.061 37.963 38.000 0.041 0.000 1.418 337 I HN 0.548 nan 8.210 nan 0.000 0.485 338 H N 5.300 124.394 119.070 0.040 0.000 3.107 338 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 338 H C 1.498 176.841 175.328 0.024 0.000 0.981 338 H CA 1.038 57.102 56.048 0.026 0.000 1.443 338 H CB 0.440 30.213 29.762 0.020 0.000 1.479 338 H HN 0.943 nan 8.280 nan 0.000 0.564 339 G N 2.813 111.694 108.800 0.136 0.000 2.175 339 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 339 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 339 G C 1.592 176.548 174.900 0.094 0.000 0.979 339 G CA 0.864 46.017 45.100 0.088 0.000 0.663 339 G HN 0.867 nan 8.290 nan 0.000 0.533 340 G N 0.353 109.198 108.800 0.074 0.000 2.442 340 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 340 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 340 G C 1.325 176.260 174.900 0.058 0.000 1.141 340 G CA 1.301 46.440 45.100 0.064 0.000 0.763 340 G HN 0.527 nan 8.290 nan 0.000 0.554 341 N N -0.667 118.057 118.700 0.040 0.000 2.383 341 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 341 N C -0.291 175.251 175.510 0.053 0.000 1.141 341 N CA -0.344 52.717 53.050 0.018 0.000 0.851 341 N CB -0.106 38.369 38.487 -0.021 0.000 0.976 341 N HN 0.440 nan 8.380 nan 0.000 0.465 342 Y N 2.647 122.931 120.300 -0.027 0.000 2.496 342 Y HA 0.172 4.722 4.550 -0.000 0.000 0.334 342 Y C -2.115 173.760 175.900 -0.041 0.000 1.080 342 Y CA -2.113 55.966 58.100 -0.035 0.000 1.355 342 Y CB 0.551 38.983 38.460 -0.047 0.000 1.193 342 Y HN -0.013 nan 8.280 nan 0.000 0.523 343 P HA 0.079 nan 4.420 nan 0.000 0.260 343 P C 0.490 177.687 177.300 -0.172 0.000 1.185 343 P CA 2.030 64.954 63.100 -0.293 0.000 0.763 343 P CB 0.389 31.863 31.700 -0.378 0.000 0.776 344 G N 3.170 111.967 108.800 -0.005 0.000 2.232 344 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 344 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 344 G C 1.139 176.146 174.900 0.177 0.000 0.996 344 G CA 0.307 45.464 45.100 0.095 0.000 0.626 344 G HN 0.626 nan 8.290 nan 0.000 0.509 345 A N -0.363 122.553 122.820 0.160 0.000 1.968 345 A HA 0.593 4.913 4.320 -0.000 0.000 0.217 345 A C 2.215 179.937 177.584 0.229 0.000 1.169 345 A CA 1.937 54.057 52.037 0.139 0.000 0.638 345 A CB -0.158 18.909 19.000 0.112 0.000 0.812 345 A HN 0.858 nan 8.150 nan 0.000 0.446 346 L N -2.360 118.983 121.223 0.199 0.000 2.885 346 L HA 0.210 4.550 4.340 -0.000 0.000 0.251 346 L C 0.608 177.626 176.870 0.247 0.000 1.071 346 L CA -0.105 54.865 54.840 0.218 0.000 0.956 346 L CB 0.349 42.504 42.059 0.160 0.000 1.483 346 L HN 0.414 nan 8.230 nan 0.000 0.525 347 R N 0.651 121.247 120.500 0.160 0.000 2.803 347 R HA 0.600 4.940 4.340 -0.000 0.000 0.276 347 R C -2.926 173.423 176.300 0.082 0.000 0.978 347 R CA -1.743 54.420 56.100 0.105 0.000 0.939 347 R CB 1.372 31.676 30.300 0.006 0.000 1.179 347 R HN -0.273 nan 8.270 nan 0.000 0.472 348 P HA 0.263 nan 4.420 nan 0.000 0.297 348 P C -0.881 176.498 177.300 0.131 0.000 1.307 348 P CA -0.611 62.512 63.100 0.038 0.000 0.773 348 P CB 1.058 32.747 31.700 -0.019 0.000 1.265 349 V N -0.564 119.431 119.914 0.135 0.000 2.709 349 V HA 0.336 4.456 4.120 -0.000 0.000 0.308 349 V C -0.187 175.956 176.094 0.083 0.000 1.062 349 V CA -0.291 62.073 62.300 0.106 0.000 0.901 349 V CB 2.105 34.007 31.823 0.131 0.000 1.003 349 V HN 0.526 nan 8.190 nan 0.000 0.425 350 T N 6.452 121.034 114.554 0.047 0.000 2.770 350 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 350 T C -0.454 174.284 174.700 0.065 0.000 0.988 350 T CA -0.232 61.914 62.100 0.076 0.000 0.957 350 T CB 0.550 69.478 68.868 0.100 0.000 0.930 350 T HN 0.341 nan 8.240 nan 0.000 0.443 351 L N 3.488 124.717 121.223 0.010 0.000 2.295 351 L HA 0.683 5.023 4.340 -0.000 0.000 0.285 351 L C -0.499 176.382 176.870 0.018 0.000 1.035 351 L CA -1.121 53.691 54.840 -0.047 0.000 0.806 351 L CB 1.605 43.589 42.059 -0.124 0.000 1.214 351 L HN 0.298 nan 8.230 nan 0.000 0.426 352 V N 2.640 122.581 119.914 0.046 0.000 2.376 352 V HA 0.596 4.716 4.120 -0.000 0.000 0.287 352 V C 0.192 176.343 176.094 0.096 0.000 1.015 352 V CA -0.465 61.900 62.300 0.108 0.000 0.834 352 V CB 1.406 33.377 31.823 0.245 0.000 1.001 352 V HN 0.862 nan 8.190 nan 0.000 0.428 353 A N 5.377 128.231 122.820 0.056 0.000 2.324 353 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 353 A C -0.972 176.781 177.584 0.282 0.000 1.165 353 A CA -0.483 51.607 52.037 0.088 0.000 0.813 353 A CB 1.006 20.022 19.000 0.027 0.000 1.197 353 A HN 1.045 nan 8.150 nan 0.000 0.484 354 Y N -0.282 120.211 120.300 0.321 0.000 2.499 354 Y HA 0.769 5.319 4.550 -0.000 0.000 0.347 354 Y C -0.472 175.572 175.900 0.240 0.000 0.987 354 Y CA -1.094 57.198 58.100 0.320 0.000 1.044 354 Y CB 1.314 39.887 38.460 0.187 0.000 1.245 354 Y HN 0.859 nan 8.280 nan 0.000 0.461 355 E N 1.464 121.815 120.200 0.252 0.000 2.390 355 E HA 0.593 4.943 4.350 -0.000 0.000 0.277 355 E C -0.663 175.936 176.600 -0.002 0.000 0.939 355 E CA -1.319 55.066 56.400 -0.026 0.000 0.769 355 E CB 1.668 31.096 29.700 -0.452 0.000 1.251 355 E HN 0.617 nan 8.360 nan 0.000 0.450 356 R N -0.577 119.920 120.500 -0.006 0.000 3.878 356 R HA -0.097 4.243 4.340 -0.000 0.000 0.330 356 R C -0.662 175.663 176.300 0.043 0.000 1.186 356 R CA 0.770 56.869 56.100 -0.001 0.000 0.885 356 R CB -2.657 27.620 30.300 -0.038 0.000 1.377 356 R HN 0.469 nan 8.270 nan 0.000 0.523 357 V N 1.086 121.057 119.914 0.095 0.000 2.509 357 V HA 0.526 4.645 4.120 -0.000 0.000 0.284 357 V C 1.326 177.451 176.094 0.050 0.000 1.047 357 V CA -0.228 62.112 62.300 0.067 0.000 0.952 357 V CB 1.725 33.578 31.823 0.051 0.000 0.988 357 V HN 0.373 nan 8.190 nan 0.000 0.469 358 A N 3.708 126.543 122.820 0.024 0.000 2.546 358 A HA 0.307 4.627 4.320 -0.000 0.000 0.243 358 A C 0.790 178.389 177.584 0.025 0.000 1.063 358 A CA 0.091 52.139 52.037 0.020 0.000 0.757 358 A CB -0.391 18.615 19.000 0.010 0.000 0.991 358 A HN 0.879 nan 8.150 nan 0.000 0.503 359 T N 1.838 116.409 114.554 0.029 0.000 2.946 359 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 359 T C 1.612 176.326 174.700 0.024 0.000 1.063 359 T CA 1.368 63.488 62.100 0.034 0.000 1.139 359 T CB 0.552 69.437 68.868 0.028 0.000 0.994 359 T HN 2.068 nan 8.240 nan 0.000 0.547 360 G N 2.500 111.317 108.800 0.028 0.000 2.179 360 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 360 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 360 G C 0.512 175.416 174.900 0.007 0.000 0.977 360 G CA 0.246 45.357 45.100 0.018 0.000 0.641 360 G HN 0.791 nan 8.290 nan 0.000 0.533 361 S N -0.982 114.717 115.700 -0.001 0.000 2.596 361 S HA 0.501 4.971 4.470 -0.000 0.000 0.260 361 S C 0.554 175.133 174.600 -0.035 0.000 1.336 361 S CA 0.145 58.333 58.200 -0.020 0.000 0.993 361 S CB 1.728 64.907 63.200 -0.034 0.000 0.923 361 S HN 0.795 nan 8.310 nan 0.000 0.567 362 V N 2.252 122.139 119.914 -0.044 0.000 2.370 362 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 362 V C -0.341 175.698 176.094 -0.091 0.000 1.023 362 V CA -0.656 61.612 62.300 -0.053 0.000 0.857 362 V CB 1.323 33.129 31.823 -0.029 0.000 0.985 362 V HN 0.587 nan 8.190 nan 0.000 0.443 363 V N 4.482 124.309 119.914 -0.144 0.000 2.348 363 V HA 0.301 4.420 4.120 -0.000 0.000 0.270 363 V C 0.549 176.581 176.094 -0.103 0.000 1.037 363 V CA -0.070 62.119 62.300 -0.184 0.000 0.872 363 V CB 1.510 33.113 31.823 -0.367 0.000 1.002 363 V HN 0.961 nan 8.190 nan 0.000 0.464 364 T N 5.231 119.756 114.554 -0.050 0.000 2.806 364 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 364 T C -0.170 174.550 174.700 0.033 0.000 0.966 364 T CA -0.290 61.810 62.100 -0.001 0.000 1.060 364 T CB 1.412 70.281 68.868 0.003 0.000 0.927 364 T HN 0.350 nan 8.240 nan 0.000 0.485 365 V N 2.345 122.310 119.914 0.085 0.000 2.495 365 V HA 0.837 4.957 4.120 -0.000 0.000 0.298 365 V C -0.117 176.060 176.094 0.138 0.000 1.031 365 V CA -0.897 61.487 62.300 0.141 0.000 0.871 365 V CB 1.379 33.336 31.823 0.222 0.000 0.988 365 V HN 1.085 nan 8.190 nan 0.000 0.432 366 A N 3.330 126.206 122.820 0.093 0.000 2.408 366 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 366 A C -0.155 177.450 177.584 0.034 0.000 1.040 366 A CA 0.111 52.186 52.037 0.063 0.000 0.707 366 A CB 1.771 20.791 19.000 0.034 0.000 1.235 366 A HN 1.308 nan 8.150 nan 0.000 0.418 367 G N -0.329 108.498 108.800 0.046 0.000 2.645 367 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 367 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 367 G C -1.764 173.153 174.900 0.028 0.000 1.415 367 G CA -0.434 44.671 45.100 0.008 0.000 0.785 367 G HN 1.232 nan 8.290 nan 0.000 0.483 368 V N 0.007 119.922 119.914 0.002 0.000 2.709 368 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 368 V C -0.299 175.786 176.094 -0.015 0.000 1.062 368 V CA -0.752 61.557 62.300 0.016 0.000 0.901 368 V CB 1.882 33.707 31.823 0.003 0.000 1.003 368 V HN 0.751 nan 8.190 nan 0.000 0.425 369 S N 3.582 119.288 115.700 0.010 0.000 2.502 369 S HA 0.575 5.045 4.470 -0.000 0.000 0.304 369 S C -0.706 173.736 174.600 -0.263 0.000 1.097 369 S CA -0.792 57.316 58.200 -0.153 0.000 1.045 369 S CB 1.194 64.387 63.200 -0.012 0.000 1.019 369 S HN 0.758 nan 8.310 nan 0.000 0.481 370 N N 1.924 120.331 118.700 -0.488 0.000 2.372 370 N HA 0.631 5.371 4.740 -0.000 0.000 0.291 370 N C -1.436 173.733 175.510 -0.569 0.000 1.024 370 N CA -0.214 52.646 53.050 -0.316 0.000 0.873 370 N CB 1.287 39.695 38.487 -0.130 0.000 1.206 370 N HN 0.376 nan 8.380 nan 0.000 0.486 371 F N -0.180 119.774 119.950 0.005 0.000 2.603 371 F HA 0.393 4.920 4.527 -0.000 0.000 0.317 371 F C 0.513 176.295 175.800 -0.029 0.000 1.066 371 F CA -0.905 57.079 58.000 -0.026 0.000 0.941 371 F CB 1.607 40.568 39.000 -0.064 0.000 1.291 371 F HN 0.142 nan 8.300 nan 0.000 0.472 372 E N 2.088 122.377 120.200 0.149 0.000 2.156 372 E HA 0.677 5.026 4.350 -0.000 0.000 0.279 372 E C -1.280 175.427 176.600 0.178 0.000 0.965 372 E CA -0.504 55.937 56.400 0.068 0.000 0.789 372 E CB 1.812 31.354 29.700 -0.262 0.000 1.098 372 E HN 0.413 nan 8.360 nan 0.000 0.397 373 L N 3.132 124.484 121.223 0.216 0.000 2.350 373 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 373 L C -0.674 176.359 176.870 0.272 0.000 1.015 373 L CA -0.839 54.089 54.840 0.146 0.000 0.821 373 L CB 1.908 43.735 42.059 -0.388 0.000 1.370 373 L HN 0.429 nan 8.230 nan 0.000 0.416 374 I N 2.215 122.973 120.570 0.314 0.000 2.418 374 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 374 I C -2.345 174.003 176.117 0.385 0.000 1.008 374 I CA -1.946 59.514 61.300 0.266 0.000 1.104 374 I CB 2.192 40.288 38.000 0.159 0.000 1.264 374 I HN 0.247 nan 8.210 nan 0.000 0.438 375 P HA 0.064 nan 4.420 nan 0.000 0.269 375 P C -1.044 176.295 177.300 0.065 0.000 1.215 375 P CA -0.348 62.855 63.100 0.171 0.000 0.780 375 P CB 0.296 32.032 31.700 0.061 0.000 0.898 376 N N 2.156 120.824 118.700 -0.053 0.000 2.317 376 N HA 0.109 4.849 4.740 -0.000 0.000 0.245 376 N C -1.997 173.495 175.510 -0.030 0.000 1.294 376 N CA -1.572 51.459 53.050 -0.032 0.000 0.924 376 N CB -1.423 37.021 38.487 -0.071 0.000 1.186 376 N HN 0.160 nan 8.380 nan 0.000 0.495 377 P HA -0.177 nan 4.420 nan 0.000 0.216 377 P C 1.000 178.283 177.300 -0.029 0.000 1.153 377 P CA 1.540 64.631 63.100 -0.015 0.000 0.858 377 P CB 0.177 31.871 31.700 -0.011 0.000 0.789 378 E N -0.796 119.379 120.200 -0.043 0.000 2.046 378 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 378 E C 1.834 178.401 176.600 -0.055 0.000 0.982 378 E CA 0.819 57.191 56.400 -0.045 0.000 0.800 378 E CB -1.091 28.580 29.700 -0.049 0.000 0.756 378 E HN 0.029 nan 8.360 nan 0.000 0.449 379 L N -0.086 121.086 121.223 -0.085 0.000 2.201 379 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 379 L C 2.069 178.905 176.870 -0.055 0.000 1.105 379 L CA 1.423 56.205 54.840 -0.098 0.000 0.775 379 L CB -0.416 41.525 42.059 -0.197 0.000 0.913 379 L HN 0.208 nan 8.230 nan 0.000 0.440 380 A N -0.848 121.949 122.820 -0.038 0.000 2.076 380 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 380 A C 2.266 179.843 177.584 -0.013 0.000 1.160 380 A CA 1.680 53.709 52.037 -0.012 0.000 0.653 380 A CB -0.451 18.547 19.000 -0.004 0.000 0.801 380 A HN 0.435 nan 8.150 nan 0.000 0.455 381 K N -0.667 119.722 120.400 -0.019 0.000 2.283 381 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 381 K C 0.507 177.100 176.600 -0.012 0.000 1.048 381 K CA 1.065 57.343 56.287 -0.015 0.000 0.948 381 K CB 0.023 32.513 32.500 -0.017 0.000 0.742 381 K HN 0.409 nan 8.250 nan 0.000 0.458 382 N N 0.035 118.727 118.700 -0.013 0.000 2.160 382 N HA 0.034 4.774 4.740 -0.000 0.000 0.226 382 N C -1.207 174.305 175.510 0.003 0.000 1.256 382 N CA -0.048 52.999 53.050 -0.006 0.000 0.890 382 N CB 1.011 39.493 38.487 -0.009 0.000 1.116 382 N HN -0.013 nan 8.380 nan 0.000 0.517 383 L N 1.974 123.202 121.223 0.007 0.000 2.372 383 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 383 L C -0.601 176.282 176.870 0.022 0.000 0.989 383 L CA -0.870 53.987 54.840 0.028 0.000 0.841 383 L CB 1.200 43.290 42.059 0.052 0.000 1.225 383 L HN -0.286 nan 8.230 nan 0.000 0.414 384 V N 3.760 123.683 119.914 0.014 0.000 2.715 384 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 384 V C 0.771 176.855 176.094 -0.018 0.000 1.054 384 V CA 0.109 62.405 62.300 -0.006 0.000 1.077 384 V CB 1.146 32.964 31.823 -0.008 0.000 0.972 384 V HN 0.924 nan 8.190 nan 0.000 0.484 385 T N 1.897 116.418 114.554 -0.055 0.000 2.908 385 T HA 0.804 5.154 4.350 -0.000 0.000 0.290 385 T C -0.763 173.826 174.700 -0.184 0.000 1.034 385 T CA -0.868 61.170 62.100 -0.103 0.000 1.010 385 T CB 2.431 71.240 68.868 -0.098 0.000 1.068 385 T HN 0.701 nan 8.240 nan 0.000 0.481 386 E N -0.003 120.027 120.200 -0.282 0.000 2.449 386 E HA 0.303 4.652 4.350 -0.000 0.000 0.278 386 E C -0.485 175.855 176.600 -0.434 0.000 0.992 386 E CA -0.896 55.322 56.400 -0.304 0.000 0.807 386 E CB 1.557 31.165 29.700 -0.154 0.000 1.350 386 E HN 0.689 nan 8.360 nan 0.000 0.462 387 Y N 0.734 120.966 120.300 -0.113 0.000 2.395 387 Y HA 0.149 4.699 4.550 -0.000 0.000 0.293 387 Y C 1.148 177.041 175.900 -0.011 0.000 1.123 387 Y CA 1.187 59.262 58.100 -0.041 0.000 1.227 387 Y CB 0.554 39.017 38.460 0.004 0.000 1.012 387 Y HN 0.740 nan 8.280 nan 0.000 0.552 388 G N 1.102 109.947 108.800 0.075 0.000 3.039 388 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 388 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 388 G C -0.634 174.366 174.900 0.166 0.000 1.066 388 G CA -0.863 44.304 45.100 0.111 0.000 0.774 388 G HN 0.241 nan 8.290 nan 0.000 0.591 389 R N 0.013 120.594 120.500 0.136 0.000 2.489 389 R HA -0.002 4.338 4.340 -0.000 0.000 0.287 389 R C 0.523 176.937 176.300 0.190 0.000 0.902 389 R CA 0.296 56.480 56.100 0.139 0.000 1.136 389 R CB -0.015 30.341 30.300 0.093 0.000 0.872 389 R HN 0.649 nan 8.270 nan 0.000 0.421 390 F N 3.972 123.941 119.950 0.032 0.000 2.438 390 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 390 F C -0.293 175.515 175.800 0.013 0.000 1.099 390 F CA -0.931 57.079 58.000 0.017 0.000 1.185 390 F CB 0.858 39.861 39.000 0.006 0.000 1.115 390 F HN 0.395 nan 8.300 nan 0.000 0.526 391 D N 8.601 128.728 120.400 -0.455 0.000 2.405 391 D HA 0.302 4.942 4.640 -0.000 0.000 0.264 391 D C -1.831 174.160 176.300 -0.516 0.000 1.240 391 D CA -1.809 51.915 54.000 -0.460 0.000 0.893 391 D CB 1.398 42.105 40.800 -0.154 0.000 1.198 391 D HN 0.229 nan 8.370 nan 0.000 0.514 392 P HA -0.139 nan 4.420 nan 0.000 0.222 392 P C 1.133 178.346 177.300 -0.146 0.000 1.157 392 P CA 1.413 64.241 63.100 -0.453 0.000 0.905 392 P CB 0.385 31.845 31.700 -0.401 0.000 0.792 393 G N -2.239 106.482 108.800 -0.132 0.000 3.233 393 G HA2 0.265 4.224 3.960 -0.000 0.000 0.234 393 G HA3 0.265 4.224 3.960 -0.000 0.000 0.234 393 G C 1.358 176.273 174.900 0.025 0.000 1.137 393 G CA 0.507 45.588 45.100 -0.032 0.000 0.763 393 G HN 0.329 nan 8.290 nan 0.000 0.549 394 A N 0.911 123.726 122.820 -0.008 0.000 1.908 394 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 394 A C 2.185 179.835 177.584 0.110 0.000 1.181 394 A CA 2.106 54.188 52.037 0.074 0.000 0.627 394 A CB -0.260 18.762 19.000 0.037 0.000 0.818 394 A HN 0.402 nan 8.150 nan 0.000 0.445 395 M N 0.291 119.903 119.600 0.019 0.000 2.175 395 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 395 M C 1.405 177.757 176.300 0.087 0.000 1.063 395 M CA 1.702 57.006 55.300 0.007 0.000 1.119 395 M CB -0.764 31.815 32.600 -0.035 0.000 1.377 395 M HN 0.377 nan 8.290 nan 0.000 0.415 396 N N -1.030 117.731 118.700 0.101 0.000 2.188 396 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 396 N C 1.652 177.257 175.510 0.158 0.000 1.018 396 N CA 1.219 54.337 53.050 0.113 0.000 0.858 396 N CB -0.550 37.999 38.487 0.102 0.000 0.989 396 N HN 0.495 nan 8.380 nan 0.000 0.426 397 Y N 1.777 122.114 120.300 0.063 0.000 2.242 397 Y HA -0.118 4.431 4.550 -0.000 0.000 0.291 397 Y C 2.267 178.238 175.900 0.117 0.000 1.137 397 Y CA 1.364 59.514 58.100 0.083 0.000 1.181 397 Y CB -0.475 38.035 38.460 0.083 0.000 0.989 397 Y HN 0.018 nan 8.280 nan 0.000 0.527 398 T N 0.027 114.710 114.554 0.215 0.000 2.708 398 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 398 T C 1.779 176.551 174.700 0.120 0.000 1.037 398 T CA 1.858 64.080 62.100 0.203 0.000 1.146 398 T CB -0.167 68.905 68.868 0.341 0.000 0.865 398 T HN 0.252 nan 8.240 nan 0.000 0.435 399 K N 0.629 121.094 120.400 0.109 0.000 2.057 399 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 399 K C 2.181 178.791 176.600 0.018 0.000 1.049 399 K CA 0.863 57.194 56.287 0.073 0.000 0.931 399 K CB -0.370 32.172 32.500 0.070 0.000 0.714 399 K HN 0.129 nan 8.250 nan 0.000 0.440 400 L N 1.404 122.615 121.223 -0.020 0.000 1.994 400 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 400 L C 1.887 178.699 176.870 -0.096 0.000 1.071 400 L CA 1.624 56.424 54.840 -0.066 0.000 0.745 400 L CB -0.414 41.579 42.059 -0.109 0.000 0.892 400 L HN 0.077 nan 8.230 nan 0.000 0.431 401 I N -0.229 120.244 120.570 -0.163 0.000 2.118 401 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 401 I C 2.648 178.750 176.117 -0.024 0.000 1.070 401 I CA 1.678 62.910 61.300 -0.112 0.000 1.327 401 I CB -1.417 36.518 38.000 -0.108 0.000 1.034 401 I HN 0.327 nan 8.210 nan 0.000 0.405 402 L N 0.735 121.959 121.223 0.001 0.000 2.131 402 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 402 L C 2.704 179.570 176.870 -0.007 0.000 1.092 402 L CA 1.515 56.360 54.840 0.008 0.000 0.759 402 L CB -0.584 41.492 42.059 0.029 0.000 0.903 402 L HN 0.354 nan 8.230 nan 0.000 0.435 403 S N -1.243 114.453 115.700 -0.008 0.000 2.428 403 S HA -0.094 4.375 4.470 -0.000 0.000 0.230 403 S C 1.550 176.144 174.600 -0.011 0.000 1.014 403 S CA 0.616 58.810 58.200 -0.010 0.000 0.957 403 S CB -0.113 63.084 63.200 -0.006 0.000 0.784 403 S HN 0.342 nan 8.310 nan 0.000 0.499 404 E N 1.164 121.359 120.200 -0.009 0.000 2.419 404 E HA 0.173 4.523 4.350 -0.000 0.000 0.190 404 E C 1.633 178.238 176.600 0.008 0.000 1.040 404 E CA -0.214 56.187 56.400 0.002 0.000 0.900 404 E CB -0.148 29.556 29.700 0.006 0.000 1.054 404 E HN 0.624 nan 8.360 nan 0.000 0.462 405 R N 1.357 121.853 120.500 -0.006 0.000 2.133 405 R HA -0.255 4.085 4.340 -0.000 0.000 0.245 405 R C 1.285 177.566 176.300 -0.031 0.000 1.137 405 R CA 2.013 58.102 56.100 -0.018 0.000 0.947 405 R CB 0.154 30.430 30.300 -0.040 0.000 0.865 405 R HN -0.004 nan 8.270 nan 0.000 0.437 406 E N -0.360 119.819 120.200 -0.034 0.000 2.106 406 E HA -0.128 4.221 4.350 -0.000 0.000 0.192 406 E C 2.080 178.672 176.600 -0.014 0.000 0.984 406 E CA 1.082 57.458 56.400 -0.040 0.000 0.806 406 E CB -0.128 29.549 29.700 -0.038 0.000 0.750 406 E HN 0.269 nan 8.360 nan 0.000 0.458 407 R N 0.145 120.651 120.500 0.009 0.000 2.115 407 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 407 R C 1.710 178.052 176.300 0.071 0.000 1.111 407 R CA 0.877 56.997 56.100 0.033 0.000 0.976 407 R CB -0.035 30.287 30.300 0.036 0.000 0.870 407 R HN 0.227 nan 8.270 nan 0.000 0.445 408 L N -0.663 120.613 121.223 0.089 0.000 2.509 408 L HA 0.200 4.539 4.340 -0.000 0.000 0.222 408 L C 1.044 178.017 176.870 0.172 0.000 1.123 408 L CA 0.496 55.444 54.840 0.180 0.000 0.856 408 L CB 0.209 42.391 42.059 0.205 0.000 0.985 408 L HN 0.462 nan 8.230 nan 0.000 0.456 409 G N 1.543 110.364 108.800 0.035 0.000 2.246 409 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 409 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 409 G C 0.061 174.807 174.900 -0.258 0.000 1.055 409 G CA -0.157 44.892 45.100 -0.084 0.000 0.851 409 G HN 0.297 nan 8.290 nan 0.000 0.500 410 I N 0.689 121.139 120.570 -0.200 0.000 2.347 410 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 410 I C 0.867 176.720 176.117 -0.440 0.000 1.090 410 I CA 0.092 61.230 61.300 -0.269 0.000 1.314 410 I CB 0.524 38.492 38.000 -0.054 0.000 1.423 410 I HN 0.085 nan 8.210 nan 0.000 0.503 411 K N 3.317 123.143 120.400 -0.957 0.000 2.106 411 K HA 0.384 4.703 4.320 -0.000 0.000 0.246 411 K C 1.068 177.356 176.600 -0.519 0.000 0.987 411 K CA -0.505 55.207 56.287 -0.958 0.000 0.904 411 K CB 1.226 32.727 32.500 -1.666 0.000 1.071 411 K HN 0.571 nan 8.250 nan 0.000 0.453 412 T N -3.123 111.232 114.554 -0.332 0.000 3.037 412 T HA 0.084 4.434 4.350 -0.000 0.000 0.251 412 T C 0.537 175.184 174.700 -0.089 0.000 1.079 412 T CA -0.214 61.810 62.100 -0.127 0.000 1.067 412 T CB -0.136 68.674 68.868 -0.097 0.000 0.948 412 T HN 0.347 nan 8.240 nan 0.000 0.496 413 V N -1.688 118.100 119.914 -0.210 0.000 2.623 413 V HA 0.840 4.960 4.120 -0.000 0.000 0.304 413 V C -1.940 174.083 176.094 -0.118 0.000 1.054 413 V CA -1.646 60.615 62.300 -0.065 0.000 0.882 413 V CB 0.982 32.774 31.823 -0.053 0.000 1.002 413 V HN 0.348 nan 8.190 nan 0.000 0.424 414 W N 3.037 124.279 121.300 -0.097 0.000 2.962 414 W HA 0.777 5.437 4.660 -0.000 0.000 0.341 414 W C -2.950 173.563 176.519 -0.011 0.000 1.155 414 W CA -2.547 54.771 57.345 -0.046 0.000 1.165 414 W CB 1.497 30.950 29.460 -0.011 0.000 1.435 414 W HN 0.317 nan 8.180 nan 0.000 0.546 415 P HA 0.169 nan 4.420 nan 0.000 0.281 415 P C 0.799 178.232 177.300 0.221 0.000 1.252 415 P CA 0.168 63.382 63.100 0.189 0.000 0.778 415 P CB 1.056 32.848 31.700 0.153 0.000 0.895 416 T N 3.147 117.791 114.554 0.150 0.000 2.737 416 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 416 T C 1.711 176.493 174.700 0.135 0.000 1.040 416 T CA 1.650 63.829 62.100 0.132 0.000 1.142 416 T CB -0.388 68.530 68.868 0.083 0.000 0.861 416 T HN 0.554 nan 8.240 nan 0.000 0.456 417 R N 1.614 122.182 120.500 0.113 0.000 2.105 417 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 417 R C 2.007 178.372 176.300 0.108 0.000 1.135 417 R CA 1.802 57.957 56.100 0.090 0.000 0.967 417 R CB -0.420 29.925 30.300 0.075 0.000 0.861 417 R HN 0.426 nan 8.270 nan 0.000 0.442 418 E N -0.050 120.252 120.200 0.171 0.000 2.107 418 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 418 E C 1.729 178.458 176.600 0.215 0.000 0.982 418 E CA 1.136 57.672 56.400 0.228 0.000 0.809 418 E CB -0.224 29.673 29.700 0.330 0.000 0.756 418 E HN 0.389 nan 8.360 nan 0.000 0.459 419 Y N 1.823 122.116 120.300 -0.013 0.000 2.242 419 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 419 Y C 2.301 178.084 175.900 -0.195 0.000 1.137 419 Y CA 1.641 59.465 58.100 -0.459 0.000 1.181 419 Y CB -0.356 37.661 38.460 -0.738 0.000 0.989 419 Y HN -0.103 nan 8.280 nan 0.000 0.527 420 T N 0.153 114.612 114.554 -0.159 0.000 2.746 420 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 420 T C 1.339 175.964 174.700 -0.126 0.000 1.039 420 T CA 1.611 63.608 62.100 -0.173 0.000 1.142 420 T CB -0.308 68.535 68.868 -0.042 0.000 0.866 420 T HN 0.338 nan 8.240 nan 0.000 0.444 421 D N 0.499 120.884 120.400 -0.026 0.000 2.144 421 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 421 D C 1.633 177.970 176.300 0.061 0.000 0.984 421 D CA 0.575 54.590 54.000 0.024 0.000 0.834 421 D CB -0.417 40.420 40.800 0.062 0.000 0.955 421 D HN 0.360 nan 8.370 nan 0.000 0.465 422 F N 1.849 121.740 119.950 -0.099 0.000 2.171 422 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 422 F C 2.176 177.920 175.800 -0.093 0.000 1.090 422 F CA 1.298 59.281 58.000 -0.028 0.000 1.293 422 F CB 0.053 38.954 39.000 -0.165 0.000 1.013 422 F HN -0.197 nan 8.300 nan 0.000 0.486 423 R N 0.375 120.680 120.500 -0.325 0.000 2.081 423 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 423 R C 2.140 178.333 176.300 -0.178 0.000 1.131 423 R CA 1.856 57.747 56.100 -0.348 0.000 0.960 423 R CB -0.535 29.543 30.300 -0.371 0.000 0.856 423 R HN 0.441 nan 8.270 nan 0.000 0.436 424 E N -0.001 120.135 120.200 -0.107 0.000 2.031 424 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 424 E C 1.728 178.320 176.600 -0.013 0.000 0.994 424 E CA 1.147 57.519 56.400 -0.047 0.000 0.800 424 E CB -0.289 29.401 29.700 -0.017 0.000 0.752 424 E HN 0.312 nan 8.360 nan 0.000 0.447 425 Y N 0.221 120.443 120.300 -0.130 0.000 2.556 425 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 425 Y C 1.549 177.359 175.900 -0.150 0.000 1.149 425 Y CA 0.969 59.001 58.100 -0.114 0.000 1.329 425 Y CB -0.188 38.231 38.460 -0.067 0.000 0.975 425 Y HN 0.037 nan 8.280 nan 0.000 0.561 426 F N -0.501 119.193 119.950 -0.426 0.000 2.274 426 F HA 0.037 4.564 4.527 -0.000 0.000 0.288 426 F C 1.903 177.521 175.800 -0.303 0.000 1.069 426 F CA 0.604 58.302 58.000 -0.504 0.000 1.343 426 F CB -0.082 38.546 39.000 -0.620 0.000 1.089 426 F HN -0.136 nan 8.300 nan 0.000 0.517 427 M N 0.675 120.152 119.600 -0.206 0.000 2.800 427 M HA -0.035 4.445 4.480 -0.000 0.000 0.235 427 M C -0.226 175.940 176.300 -0.223 0.000 1.057 427 M CA 1.067 56.247 55.300 -0.200 0.000 1.066 427 M CB -0.662 31.886 32.600 -0.087 0.000 1.558 427 M HN 0.157 nan 8.290 nan 0.000 0.551 428 E N 0.000 120.035 120.200 -0.275 0.000 2.725 428 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 428 E CA 0.000 56.273 56.400 -0.212 0.000 0.976 428 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440