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 2rcr_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANSG VGPFSTLLGW FGNAQLGPIY DATA SEQUENCE LGSLGVLSLF SGLMWFFTIG IWFWYQAGWN PAVFLRDLFF FSLEPPAPEY DATA SEQUENCE GLSFAPLKEG GLWLIASFFM FVAVWSWWGR TYLRAQALGM GKHTAWAFLS DATA SEQUENCE AIWLWMVLGF IRPILMGSWS EAVPYGIFSH LDWTNNFSLV HGNLFYNPFH DATA SEQUENCE GLSIAFLYGS ALLFAMHGAT ILAVSRFGGE RELEQIADRG TAAERAALFW DATA SEQUENCE RWTMGFNATM EGIHRWAIWM AVLVTLTGGI GILLSGTVVD NWYVWGQNHG DATA SEQUENCE MAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 E N -2.666 117.492 120.200 -0.071 0.000 3.584 2 E HA -0.235 4.111 4.350 -0.007 0.000 0.209 2 E C -0.321 176.309 176.600 0.049 0.000 1.368 2 E CA 1.378 57.720 56.400 -0.096 0.000 2.057 2 E CB -0.966 28.600 29.700 -0.222 0.000 2.089 2 E HN 2.040 nan 8.360 nan 0.000 0.540 3 Y N -2.086 118.257 120.300 0.073 0.000 4.929 3 Y HA -0.210 4.336 4.550 -0.007 0.000 0.252 3 Y C 1.342 177.339 175.900 0.160 0.000 0.950 3 Y CA 1.427 59.640 58.100 0.189 0.000 1.935 3 Y CB -1.648 36.975 38.460 0.273 0.000 1.440 3 Y HN 0.396 nan 8.280 nan 0.000 0.567 4 Q N 0.216 120.118 119.800 0.170 0.000 2.282 4 Q HA 0.250 4.586 4.340 -0.007 0.000 0.206 4 Q C -0.505 175.514 176.000 0.032 0.000 0.878 4 Q CA 0.369 56.210 55.803 0.063 0.000 0.944 4 Q CB 0.178 28.918 28.738 0.004 0.000 1.100 4 Q HN 0.640 nan 8.270 nan 0.000 0.509 5 N N 0.838 119.577 118.700 0.064 0.000 2.573 5 N HA 0.317 5.053 4.740 -0.007 0.000 0.262 5 N C -1.073 174.502 175.510 0.107 0.000 1.029 5 N CA -0.386 52.681 53.050 0.027 0.000 0.882 5 N CB 1.418 39.892 38.487 -0.022 0.000 1.204 5 N HN -0.131 nan 8.380 nan 0.000 0.519 6 I N 2.195 122.833 120.570 0.113 0.000 8.308 6 I HA -0.291 3.875 4.170 -0.007 0.000 0.126 6 I C 0.387 176.787 176.117 0.473 0.000 1.854 6 I CA 0.436 61.886 61.300 0.250 0.000 2.037 6 I CB -0.833 37.318 38.000 0.251 0.000 3.807 6 I HN 0.774 nan 8.210 nan 0.000 0.169 7 F N 3.846 123.981 119.950 0.309 0.000 2.507 7 F HA -0.421 4.102 4.527 -0.007 0.000 0.690 7 F C 1.630 177.612 175.800 0.303 0.000 0.489 7 F CA 3.368 61.599 58.000 0.385 0.000 0.920 7 F CB -1.374 37.813 39.000 0.311 0.000 1.747 7 F HN 0.981 nan 8.300 nan 0.000 0.267 8 S N -1.574 114.190 115.700 0.107 0.000 1.694 8 S HA -0.496 3.970 4.470 -0.007 0.000 0.236 8 S C 0.945 175.295 174.600 -0.416 0.000 0.821 8 S CA 3.414 61.515 58.200 -0.165 0.000 1.530 8 S CB -1.208 61.868 63.200 -0.205 0.000 1.703 8 S HN 1.119 nan 8.310 nan 0.000 0.517 9 Q N -2.409 116.867 119.800 -0.874 0.000 6.508 9 Q HA -0.197 4.139 4.340 -0.007 0.000 0.313 9 Q C 0.023 175.579 176.000 -0.739 0.000 1.832 9 Q CA 1.532 56.811 55.803 -0.873 0.000 0.475 9 Q CB -1.223 27.254 28.738 -0.435 0.000 0.228 9 Q HN 0.591 nan 8.270 nan 0.000 0.785 10 V N 0.177 119.760 119.914 -0.552 0.000 3.234 10 V HA 0.642 4.758 4.120 -0.007 0.000 0.317 10 V C -1.011 174.821 176.094 -0.435 0.000 1.147 10 V CA -0.250 61.804 62.300 -0.410 0.000 1.037 10 V CB 1.973 33.650 31.823 -0.242 0.000 1.148 10 V HN 0.311 nan 8.190 nan 0.000 0.455 11 Q N 0.534 120.159 119.800 -0.292 0.000 2.430 11 Q HA 0.467 4.803 4.340 -0.007 0.000 0.253 11 Q C -2.121 173.801 176.000 -0.130 0.000 0.945 11 Q CA -0.333 55.338 55.803 -0.220 0.000 0.964 11 Q CB 2.371 30.964 28.738 -0.242 0.000 1.460 11 Q HN 0.544 nan 8.270 nan 0.000 0.428 12 V N 2.349 122.210 119.914 -0.088 0.000 2.628 12 V HA 0.697 4.813 4.120 -0.007 0.000 0.306 12 V C -0.058 176.014 176.094 -0.038 0.000 1.045 12 V CA -0.715 61.548 62.300 -0.063 0.000 0.905 12 V CB 2.023 33.813 31.823 -0.055 0.000 0.997 12 V HN 0.774 nan 8.190 nan 0.000 0.436 13 R N 0.913 121.374 120.500 -0.066 0.000 3.288 13 R HA 0.898 5.234 4.340 -0.007 0.000 0.245 13 R C 0.297 176.531 176.300 -0.110 0.000 1.436 13 R CA 0.344 56.377 56.100 -0.112 0.000 1.036 13 R CB 1.850 32.006 30.300 -0.239 0.000 1.500 13 R HN 1.141 nan 8.270 nan 0.000 0.493 14 G N 0.405 109.092 108.800 -0.188 0.000 2.250 14 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.189 14 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.189 14 G C -2.394 172.443 174.900 -0.105 0.000 1.298 14 G CA -0.406 44.616 45.100 -0.130 0.000 1.246 14 G HN 0.609 nan 8.290 nan 0.000 0.513 15 P HA 0.569 nan 4.420 nan 0.000 0.272 15 P C -0.361 176.995 177.300 0.093 0.000 1.254 15 P CA 0.731 63.842 63.100 0.018 0.000 0.795 15 P CB 0.773 32.481 31.700 0.013 0.000 1.022 16 A N 0.544 123.429 122.820 0.109 0.000 2.371 16 A HA 0.481 4.797 4.320 -0.007 0.000 0.311 16 A C -0.012 177.616 177.584 0.074 0.000 1.068 16 A CA -0.779 51.345 52.037 0.146 0.000 0.744 16 A CB 0.871 19.985 19.000 0.190 0.000 1.239 16 A HN 0.652 nan 8.150 nan 0.000 0.435 17 D N 0.518 120.955 120.400 0.062 0.000 2.423 17 D HA 0.622 5.258 4.640 -0.007 0.000 0.255 17 D C -0.802 175.511 176.300 0.022 0.000 1.174 17 D CA -0.333 53.687 54.000 0.034 0.000 1.008 17 D CB 1.738 42.557 40.800 0.031 0.000 1.101 17 D HN 0.430 nan 8.370 nan 0.000 0.516 18 L N -0.888 120.343 121.223 0.013 0.000 3.206 18 L HA 0.398 4.734 4.340 -0.007 0.000 0.260 18 L C -0.533 176.339 176.870 0.005 0.000 0.959 18 L CA -0.217 54.626 54.840 0.005 0.000 1.061 18 L CB 1.717 43.771 42.059 -0.008 0.000 1.760 18 L HN 0.687 nan 8.230 nan 0.000 0.495 19 G N 3.242 112.049 108.800 0.011 0.000 2.547 19 G HA2 0.481 4.437 3.960 -0.007 0.000 0.291 19 G HA3 0.481 4.437 3.960 -0.007 0.000 0.291 19 G C 0.788 175.693 174.900 0.009 0.000 1.211 19 G CA -0.214 44.893 45.100 0.011 0.000 0.950 19 G HN 1.006 nan 8.290 nan 0.000 0.504 20 M N -0.091 119.513 119.600 0.007 0.000 5.609 20 M HA -0.027 4.449 4.480 -0.007 0.000 0.342 20 M C 0.541 176.847 176.300 0.010 0.000 1.000 20 M CA 2.221 57.523 55.300 0.003 0.000 1.051 20 M CB -1.466 31.134 32.600 -0.001 0.000 1.089 20 M HN 0.684 nan 8.290 nan 0.000 0.874 21 T N -0.196 114.373 114.554 0.025 0.000 3.898 21 T HA -0.039 4.307 4.350 -0.007 0.000 0.379 21 T C 0.212 174.928 174.700 0.026 0.000 0.760 21 T CA 0.600 62.733 62.100 0.055 0.000 2.054 21 T CB -1.617 67.294 68.868 0.071 0.000 1.796 21 T HN 0.878 nan 8.240 nan 0.000 0.877 22 E N 1.397 121.603 120.200 0.010 0.000 2.181 22 E HA -0.273 4.073 4.350 -0.007 0.000 0.225 22 E C 0.311 176.912 176.600 0.001 0.000 1.073 22 E CA 2.306 58.703 56.400 -0.004 0.000 0.916 22 E CB 0.021 29.710 29.700 -0.019 0.000 0.793 22 E HN 0.702 nan 8.360 nan 0.000 0.472 23 D N 0.018 120.428 120.400 0.016 0.000 2.443 23 D HA 0.248 4.884 4.640 -0.007 0.000 0.221 23 D C -1.026 175.294 176.300 0.034 0.000 1.097 23 D CA 0.172 54.183 54.000 0.018 0.000 0.865 23 D CB 1.239 42.047 40.800 0.013 0.000 1.034 23 D HN 0.239 nan 8.370 nan 0.000 0.511 24 V N 2.968 122.884 119.914 0.002 0.000 3.814 24 V HA -0.349 3.767 4.120 -0.007 0.000 0.481 24 V C 1.107 177.161 176.094 -0.066 0.000 1.579 24 V CA 0.606 62.891 62.300 -0.025 0.000 2.169 24 V CB -0.150 31.658 31.823 -0.024 0.000 2.176 24 V HN 0.766 nan 8.190 nan 0.000 0.521 25 N N 0.268 118.913 118.700 -0.092 0.000 2.220 25 N HA 0.119 4.855 4.740 -0.007 0.000 0.195 25 N C 1.360 176.786 175.510 -0.141 0.000 1.123 25 N CA 0.245 53.204 53.050 -0.152 0.000 0.874 25 N CB 0.521 38.941 38.487 -0.112 0.000 0.995 25 N HN 0.588 nan 8.380 nan 0.000 0.498 26 L N 2.290 123.458 121.223 -0.092 0.000 2.012 26 L HA -0.348 3.988 4.340 -0.007 0.000 0.236 26 L C 2.512 179.332 176.870 -0.083 0.000 1.099 26 L CA 2.400 57.199 54.840 -0.068 0.000 0.821 26 L CB -0.683 41.350 42.059 -0.044 0.000 0.918 26 L HN 0.203 nan 8.230 nan 0.000 0.445 27 A N -1.569 121.197 122.820 -0.090 0.000 1.898 27 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 27 A C 1.423 178.913 177.584 -0.157 0.000 1.181 27 A CA 1.098 53.082 52.037 -0.087 0.000 0.620 27 A CB -0.901 18.073 19.000 -0.042 0.000 0.819 27 A HN 0.635 nan 8.150 nan 0.000 0.442 28 N N 0.539 119.063 118.700 -0.294 0.000 2.411 28 N HA 0.205 4.941 4.740 -0.007 0.000 0.282 28 N C -0.298 175.078 175.510 -0.222 0.000 1.322 28 N CA 0.380 53.175 53.050 -0.425 0.000 0.943 28 N CB -0.005 38.082 38.487 -0.668 0.000 1.266 28 N HN 0.384 nan 8.380 nan 0.000 0.486 29 S N 0.829 116.484 115.700 -0.074 0.000 2.636 29 S HA 0.191 4.656 4.470 -0.007 0.000 0.277 29 S C -0.558 174.028 174.600 -0.024 0.000 1.154 29 S CA -0.244 57.930 58.200 -0.044 0.000 1.069 29 S CB -0.661 62.516 63.200 -0.040 0.000 1.226 29 S HN 0.671 nan 8.310 nan 0.000 0.457 30 G N 1.373 110.167 108.800 -0.011 0.000 2.341 30 G HA2 0.223 4.179 3.960 -0.007 0.000 0.231 30 G HA3 0.223 4.179 3.960 -0.007 0.000 0.231 30 G C 1.561 176.465 174.900 0.007 0.000 1.206 30 G CA 0.510 45.610 45.100 0.001 0.000 0.865 30 G HN 1.744 nan 8.290 nan 0.000 0.515 31 V N 2.098 122.023 119.914 0.019 0.000 2.277 31 V HA -0.177 3.939 4.120 -0.007 0.000 0.261 31 V C 1.983 178.109 176.094 0.054 0.000 1.091 31 V CA 2.567 64.889 62.300 0.037 0.000 1.090 31 V CB -1.106 30.742 31.823 0.042 0.000 0.704 31 V HN 2.877 nan 8.190 nan 0.000 0.455 32 G N 0.442 109.265 108.800 0.039 0.000 2.467 32 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.242 32 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.242 32 G C -1.424 173.519 174.900 0.071 0.000 1.127 32 G CA -0.176 44.930 45.100 0.009 0.000 0.924 32 G HN 0.936 nan 8.290 nan 0.000 0.499 33 P HA 0.312 nan 4.420 nan 0.000 0.263 33 P C 0.493 177.898 177.300 0.175 0.000 1.247 33 P CA -0.073 63.120 63.100 0.156 0.000 0.876 33 P CB 0.035 31.792 31.700 0.095 0.000 0.928 34 F N 1.342 121.310 119.950 0.031 0.000 2.628 34 F HA 0.064 4.588 4.527 -0.006 0.000 0.346 34 F C 1.678 177.507 175.800 0.048 0.000 1.188 34 F CA 0.780 58.803 58.000 0.039 0.000 1.376 34 F CB 0.029 39.049 39.000 0.034 0.000 1.104 34 F HN 0.190 nan 8.300 nan 0.000 0.616 35 S N 0.684 116.520 115.700 0.227 0.000 2.596 35 S HA 0.302 4.768 4.470 -0.007 0.000 0.318 35 S C 0.651 175.373 174.600 0.202 0.000 1.097 35 S CA -0.572 57.727 58.200 0.164 0.000 1.080 35 S CB 1.138 64.403 63.200 0.108 0.000 0.991 35 S HN 0.708 nan 8.310 nan 0.000 0.471 36 T N 4.406 119.074 114.554 0.190 0.000 2.474 36 T HA -0.114 4.232 4.350 -0.007 0.000 0.254 36 T C 1.481 176.391 174.700 0.349 0.000 1.191 36 T CA 1.490 63.728 62.100 0.230 0.000 1.231 36 T CB -0.380 68.591 68.868 0.173 0.000 0.865 36 T HN 0.470 nan 8.240 nan 0.000 0.398 37 L N 1.001 122.370 121.223 0.244 0.000 2.675 37 L HA 0.216 4.552 4.340 -0.007 0.000 0.238 37 L C 1.679 178.691 176.870 0.235 0.000 1.155 37 L CA 0.567 55.505 54.840 0.162 0.000 0.881 37 L CB -0.393 41.606 42.059 -0.102 0.000 1.008 37 L HN 0.234 nan 8.230 nan 0.000 0.443 38 L N -1.625 119.746 121.223 0.247 0.000 2.298 38 L HA 0.256 4.592 4.340 -0.007 0.000 0.209 38 L C 2.149 179.179 176.870 0.266 0.000 1.084 38 L CA 1.200 56.171 54.840 0.218 0.000 0.816 38 L CB -0.440 41.708 42.059 0.149 0.000 0.967 38 L HN 0.130 nan 8.230 nan 0.000 0.460 39 G N -1.577 107.390 108.800 0.279 0.000 2.848 39 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.208 39 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.208 39 G C 0.757 175.768 174.900 0.185 0.000 1.152 39 G CA 0.197 45.418 45.100 0.202 0.000 0.789 39 G HN 0.461 nan 8.290 nan 0.000 0.531 40 W N -0.642 120.714 121.300 0.094 0.000 2.480 40 W HA 0.291 4.946 4.660 -0.007 0.000 0.299 40 W C 1.981 178.586 176.519 0.144 0.000 1.187 40 W CA 0.098 57.493 57.345 0.083 0.000 1.347 40 W CB -0.444 29.068 29.460 0.087 0.000 1.121 40 W HN 0.150 nan 8.180 nan 0.000 0.533 41 F N -0.578 119.542 119.950 0.284 0.000 2.446 41 F HA 0.363 4.886 4.527 -0.007 0.000 0.292 41 F C 1.394 177.272 175.800 0.131 0.000 1.096 41 F CA 1.412 59.526 58.000 0.190 0.000 1.438 41 F CB -0.337 38.759 39.000 0.160 0.000 1.107 41 F HN -0.199 nan 8.300 nan 0.000 0.546 42 G N -0.664 108.268 108.800 0.221 0.000 3.183 42 G HA2 0.194 4.150 3.960 -0.007 0.000 0.247 42 G HA3 0.194 4.150 3.960 -0.007 0.000 0.247 42 G C -1.199 173.753 174.900 0.087 0.000 1.211 42 G CA -0.837 44.321 45.100 0.098 0.000 0.835 42 G HN 0.106 nan 8.290 nan 0.000 0.604 43 N N -1.195 117.545 118.700 0.067 0.000 2.290 43 N HA 0.413 5.149 4.740 -0.007 0.000 0.269 43 N C 1.165 176.712 175.510 0.063 0.000 1.295 43 N CA 0.175 53.253 53.050 0.047 0.000 0.932 43 N CB 1.074 39.571 38.487 0.017 0.000 1.128 43 N HN 0.459 nan 8.380 nan 0.000 0.532 44 A N -0.183 122.658 122.820 0.035 0.000 1.993 44 A HA 0.040 4.356 4.320 -0.007 0.000 0.202 44 A C 0.551 177.998 177.584 -0.229 0.000 1.461 44 A CA 0.042 52.105 52.037 0.044 0.000 0.824 44 A CB -0.490 18.691 19.000 0.301 0.000 1.024 44 A HN 0.752 nan 8.150 nan 0.000 0.507 45 Q N 0.546 119.939 119.800 -0.679 0.000 2.478 45 Q HA 0.050 4.386 4.340 -0.007 0.000 0.323 45 Q C -1.193 174.553 176.000 -0.425 0.000 1.087 45 Q CA 0.439 55.623 55.803 -1.031 0.000 1.056 45 Q CB -0.038 28.121 28.738 -0.965 0.000 1.018 45 Q HN 0.519 nan 8.270 nan 0.000 0.387 46 L N 5.196 126.224 121.223 -0.326 0.000 2.283 46 L HA 0.560 4.896 4.340 -0.007 0.000 0.281 46 L C 0.159 176.967 176.870 -0.103 0.000 1.033 46 L CA 0.184 54.943 54.840 -0.135 0.000 0.848 46 L CB 0.911 42.932 42.059 -0.063 0.000 1.226 46 L HN 0.972 nan 8.230 nan 0.000 0.429 47 G N 3.940 112.691 108.800 -0.081 0.000 2.587 47 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.686 47 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.686 47 G C -3.143 171.718 174.900 -0.065 0.000 1.236 47 G CA -1.332 43.740 45.100 -0.045 0.000 0.820 47 G HN 0.332 nan 8.290 nan 0.000 0.645 48 P HA 0.530 nan 4.420 nan 0.000 0.270 48 P C 0.049 177.353 177.300 0.007 0.000 1.227 48 P CA -0.182 62.905 63.100 -0.023 0.000 0.788 48 P CB 0.773 32.455 31.700 -0.030 0.000 0.926 49 I N -0.123 120.448 120.570 0.002 0.000 2.722 49 I HA 0.304 4.470 4.170 -0.007 0.000 0.292 49 I C -0.879 175.258 176.117 0.032 0.000 1.267 49 I CA -1.087 60.249 61.300 0.060 0.000 1.036 49 I CB 1.361 39.393 38.000 0.054 0.000 1.281 49 I HN 0.130 nan 8.210 nan 0.000 0.423 50 Y N 6.069 126.342 120.300 -0.046 0.000 2.258 50 Y HA 0.465 5.010 4.550 -0.009 0.000 0.345 50 Y C 0.261 176.130 175.900 -0.052 0.000 1.303 50 Y CA 0.219 58.283 58.100 -0.060 0.000 1.537 50 Y CB 0.660 39.064 38.460 -0.094 0.000 1.383 50 Y HN 0.402 nan 8.280 nan 0.000 0.606 51 L N 1.279 122.571 121.223 0.116 0.000 2.460 51 L HA 0.269 4.605 4.340 -0.007 0.000 0.275 51 L C 0.157 177.056 176.870 0.049 0.000 1.448 51 L CA -0.362 54.509 54.840 0.052 0.000 0.679 51 L CB 0.147 42.218 42.059 0.020 0.000 0.945 51 L HN 0.728 nan 8.230 nan 0.000 0.517 52 G N -0.605 108.233 108.800 0.063 0.000 2.588 52 G HA2 0.306 4.262 3.960 -0.007 0.000 0.281 52 G HA3 0.306 4.262 3.960 -0.007 0.000 0.281 52 G C 0.824 175.723 174.900 -0.002 0.000 1.236 52 G CA 0.489 45.612 45.100 0.039 0.000 0.969 52 G HN 0.187 nan 8.290 nan 0.000 0.504 53 S N -0.947 114.748 115.700 -0.009 0.000 2.462 53 S HA -0.162 4.304 4.470 -0.007 0.000 0.219 53 S C 2.596 177.186 174.600 -0.016 0.000 1.048 53 S CA 1.733 59.927 58.200 -0.011 0.000 1.119 53 S CB -0.585 62.606 63.200 -0.014 0.000 1.100 53 S HN 0.358 nan 8.310 nan 0.000 0.411 54 L N 1.937 123.142 121.223 -0.031 0.000 2.263 54 L HA -0.000 4.335 4.340 -0.007 0.000 0.216 54 L C 2.580 179.435 176.870 -0.024 0.000 1.111 54 L CA 1.507 56.337 54.840 -0.017 0.000 0.773 54 L CB -1.229 40.812 42.059 -0.029 0.000 0.906 54 L HN 0.523 nan 8.230 nan 0.000 0.439 55 G N -1.277 107.473 108.800 -0.084 0.000 2.471 55 G HA2 -0.142 3.814 3.960 -0.007 0.000 0.219 55 G HA3 -0.142 3.814 3.960 -0.007 0.000 0.219 55 G C 1.657 176.578 174.900 0.034 0.000 1.125 55 G CA 0.954 45.976 45.100 -0.130 0.000 0.775 55 G HN 0.301 nan 8.290 nan 0.000 0.548 56 V N -0.194 119.755 119.914 0.059 0.000 2.575 56 V HA 0.147 4.263 4.120 -0.007 0.000 0.242 56 V C 2.488 178.676 176.094 0.156 0.000 1.045 56 V CA 0.874 63.238 62.300 0.108 0.000 1.065 56 V CB 0.111 31.985 31.823 0.084 0.000 0.717 56 V HN 0.249 nan 8.190 nan 0.000 0.467 57 L N 0.519 121.809 121.223 0.111 0.000 2.079 57 L HA -0.116 4.220 4.340 -0.007 0.000 0.210 57 L C 2.612 179.614 176.870 0.219 0.000 1.081 57 L CA 2.516 57.420 54.840 0.107 0.000 0.752 57 L CB -0.936 41.136 42.059 0.022 0.000 0.896 57 L HN 0.397 nan 8.230 nan 0.000 0.433 58 S N -1.549 114.292 115.700 0.234 0.000 2.442 58 S HA -0.131 4.335 4.470 -0.007 0.000 0.236 58 S C 1.922 176.671 174.600 0.248 0.000 1.007 58 S CA 1.279 59.650 58.200 0.285 0.000 0.965 58 S CB -0.190 63.296 63.200 0.476 0.000 0.773 58 S HN 0.439 nan 8.310 nan 0.000 0.504 59 L N -0.632 120.739 121.223 0.247 0.000 2.130 59 L HA 0.187 4.523 4.340 -0.007 0.000 0.200 59 L C 1.975 178.969 176.870 0.207 0.000 1.075 59 L CA 0.925 55.881 54.840 0.193 0.000 0.768 59 L CB -0.515 41.644 42.059 0.166 0.000 0.933 59 L HN 0.328 nan 8.230 nan 0.000 0.451 60 F N 0.112 120.104 119.950 0.071 0.000 2.115 60 F HA -0.325 4.213 4.527 0.018 0.000 0.300 60 F C 2.423 178.258 175.800 0.059 0.000 1.092 60 F CA 2.009 60.035 58.000 0.045 0.000 1.245 60 F CB -0.243 38.797 39.000 0.067 0.000 0.995 60 F HN 0.018 nan 8.300 nan 0.000 0.481 61 S N -0.130 115.848 115.700 0.463 0.000 2.317 61 S HA 0.030 4.496 4.470 -0.007 0.000 0.212 61 S C 2.347 177.149 174.600 0.337 0.000 1.030 61 S CA 0.808 59.262 58.200 0.424 0.000 0.970 61 S CB -1.384 62.076 63.200 0.433 0.000 0.928 61 S HN 0.542 nan 8.310 nan 0.000 0.451 62 G N 2.432 111.400 108.800 0.279 0.000 2.624 62 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.221 62 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.221 62 G C 1.394 176.568 174.900 0.457 0.000 1.169 62 G CA 1.417 46.679 45.100 0.271 0.000 0.771 62 G HN 0.303 nan 8.290 nan 0.000 0.598 63 L N 0.422 121.787 121.223 0.238 0.000 1.943 63 L HA -0.052 4.284 4.340 -0.007 0.000 0.215 63 L C 2.905 179.849 176.870 0.123 0.000 1.074 63 L CA 2.617 57.523 54.840 0.110 0.000 0.759 63 L CB -0.624 41.389 42.059 -0.078 0.000 0.888 63 L HN 0.392 nan 8.230 nan 0.000 0.433 64 M N -1.966 117.626 119.600 -0.013 0.000 2.153 64 M HA -0.323 4.153 4.480 -0.007 0.000 0.253 64 M C 2.112 178.429 176.300 0.028 0.000 1.081 64 M CA 2.637 57.862 55.300 -0.125 0.000 1.076 64 M CB -0.494 31.924 32.600 -0.302 0.000 1.350 64 M HN 0.549 nan 8.290 nan 0.000 0.401 65 W N 0.719 122.030 121.300 0.019 0.000 2.376 65 W HA -0.226 4.432 4.660 -0.004 0.000 0.324 65 W C 1.881 178.478 176.519 0.131 0.000 1.191 65 W CA 1.882 59.285 57.345 0.096 0.000 1.282 65 W CB -1.437 28.115 29.460 0.153 0.000 1.185 65 W HN 0.328 nan 8.180 nan 0.000 0.458 66 F N 0.720 120.219 119.950 -0.751 0.000 2.064 66 F HA -0.412 4.110 4.527 -0.008 0.000 0.293 66 F C 2.064 177.527 175.800 -0.560 0.000 1.086 66 F CA 2.828 60.141 58.000 -1.145 0.000 1.242 66 F CB -1.297 37.482 39.000 -0.369 0.000 0.970 66 F HN 0.042 nan 8.300 nan 0.000 0.494 67 F N 1.056 120.778 119.950 -0.381 0.000 2.010 67 F HA -0.197 4.327 4.527 -0.004 0.000 0.296 67 F C 2.750 178.339 175.800 -0.353 0.000 1.146 67 F CA 2.266 60.072 58.000 -0.323 0.000 1.181 67 F CB -1.479 37.460 39.000 -0.103 0.000 0.965 67 F HN -0.106 nan 8.300 nan 0.000 0.480 68 T N 0.792 115.320 114.554 -0.042 0.000 2.795 68 T HA -0.271 4.075 4.350 -0.007 0.000 0.266 68 T C 2.111 176.782 174.700 -0.048 0.000 1.056 68 T CA 1.704 63.783 62.100 -0.035 0.000 1.141 68 T CB -0.531 68.356 68.868 0.031 0.000 0.840 68 T HN 0.184 nan 8.240 nan 0.000 0.493 69 I N 0.203 120.620 120.570 -0.255 0.000 2.270 69 I HA 0.019 4.185 4.170 -0.007 0.000 0.239 69 I C 2.912 178.685 176.117 -0.574 0.000 1.080 69 I CA 1.126 62.280 61.300 -0.243 0.000 1.383 69 I CB -0.585 37.156 38.000 -0.431 0.000 1.097 69 I HN 0.290 nan 8.210 nan 0.000 0.420 70 G N 0.825 109.021 108.800 -1.007 0.000 2.432 70 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.219 70 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.219 70 G C 1.661 175.979 174.900 -0.970 0.000 1.135 70 G CA 0.594 44.798 45.100 -1.492 0.000 0.767 70 G HN 0.308 nan 8.290 nan 0.000 0.550 71 I N -1.497 118.736 120.570 -0.561 0.000 2.406 71 I HA -0.012 4.154 4.170 -0.007 0.000 0.249 71 I C 2.401 178.629 176.117 0.184 0.000 1.122 71 I CA 0.457 61.630 61.300 -0.213 0.000 1.431 71 I CB -0.117 37.814 38.000 -0.115 0.000 1.087 71 I HN 0.353 nan 8.210 nan 0.000 0.424 72 W N 1.489 122.703 121.300 -0.144 0.000 2.467 72 W HA -0.128 4.528 4.660 -0.007 0.000 0.275 72 W C 0.569 177.162 176.519 0.123 0.000 1.239 72 W CA -0.056 57.309 57.345 0.034 0.000 1.266 72 W CB 0.377 29.884 29.460 0.078 0.000 1.112 72 W HN 0.097 nan 8.180 nan 0.000 0.576 73 F N -0.879 119.155 119.950 0.139 0.000 2.441 73 F HA 0.284 4.807 4.527 -0.007 0.000 0.337 73 F C 0.193 175.949 175.800 -0.073 0.000 1.182 73 F CA -1.452 56.546 58.000 -0.002 0.000 1.279 73 F CB -1.018 37.982 39.000 0.001 0.000 1.614 73 F HN -0.041 nan 8.300 nan 0.000 0.574 74 W N 2.229 123.530 121.300 0.002 0.000 3.954 74 W HA 0.116 4.771 4.660 -0.008 0.000 0.217 74 W C 1.608 178.171 176.519 0.074 0.000 0.896 74 W CA 0.419 57.651 57.345 -0.189 0.000 2.196 74 W CB -1.312 28.038 29.460 -0.183 0.000 1.005 74 W HN 0.287 nan 8.180 nan 0.000 0.782 75 Y N 2.322 122.469 120.300 -0.255 0.000 2.173 75 Y HA -0.223 4.323 4.550 -0.006 0.000 0.282 75 Y C 1.619 177.437 175.900 -0.137 0.000 1.192 75 Y CA 2.832 60.698 58.100 -0.390 0.000 1.176 75 Y CB -0.384 38.018 38.460 -0.097 0.000 0.969 75 Y HN 0.228 nan 8.280 nan 0.000 0.519 76 Q N -0.746 119.023 119.800 -0.051 0.000 2.640 76 Q HA 0.466 4.802 4.340 -0.007 0.000 0.389 76 Q C 0.153 176.277 176.000 0.207 0.000 1.012 76 Q CA 0.222 55.991 55.803 -0.056 0.000 1.060 76 Q CB 0.230 28.936 28.738 -0.052 0.000 1.332 76 Q HN 0.537 nan 8.270 nan 0.000 0.418 77 A N -1.550 121.394 122.820 0.206 0.000 1.704 77 A HA 0.467 4.783 4.320 -0.007 0.000 0.205 77 A C 1.296 179.026 177.584 0.243 0.000 1.837 77 A CA 0.755 52.991 52.037 0.332 0.000 1.364 77 A CB -0.000 19.147 19.000 0.245 0.000 1.377 77 A HN 0.555 nan 8.150 nan 0.000 0.390 78 G N -2.736 106.232 108.800 0.279 0.000 2.320 78 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.242 78 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.242 78 G C 0.333 175.546 174.900 0.523 0.000 1.033 78 G CA 0.534 45.837 45.100 0.339 0.000 0.620 78 G HN 1.557 nan 8.290 nan 0.000 0.517 79 W N -1.487 119.952 121.300 0.232 0.000 3.642 79 W HA 0.154 4.810 4.660 -0.007 0.000 0.320 79 W C 0.369 176.934 176.519 0.078 0.000 0.089 79 W CA 0.521 57.935 57.345 0.116 0.000 0.452 79 W CB -1.151 28.327 29.460 0.030 0.000 1.152 79 W HN 1.367 nan 8.180 nan 0.000 0.436 80 N N -1.643 117.341 118.700 0.474 0.000 5.617 80 N HA -0.170 4.566 4.740 -0.007 0.000 0.380 80 N C -1.968 173.659 175.510 0.194 0.000 1.335 80 N CA 0.330 53.541 53.050 0.269 0.000 2.459 80 N CB -1.133 37.472 38.487 0.196 0.000 0.592 80 N HN 0.233 nan 8.380 nan 0.000 0.666 81 P HA -0.226 nan 4.420 nan 0.000 0.212 81 P C 1.137 178.557 177.300 0.199 0.000 1.178 81 P CA 2.792 65.990 63.100 0.163 0.000 0.915 81 P CB -0.376 31.390 31.700 0.108 0.000 0.788 82 A N -0.323 122.586 122.820 0.148 0.000 1.894 82 A HA -0.268 4.048 4.320 -0.007 0.000 0.220 82 A C 2.471 180.150 177.584 0.158 0.000 1.237 82 A CA 2.976 55.091 52.037 0.130 0.000 0.660 82 A CB -1.859 17.200 19.000 0.098 0.000 0.835 82 A HN 0.076 nan 8.150 nan 0.000 0.461 83 V N -1.457 118.567 119.914 0.185 0.000 2.215 83 V HA -0.284 3.832 4.120 -0.007 0.000 0.246 83 V C 2.250 178.532 176.094 0.314 0.000 1.047 83 V CA 2.407 64.844 62.300 0.229 0.000 0.999 83 V CB -1.006 30.966 31.823 0.249 0.000 0.635 83 V HN 0.652 nan 8.190 nan 0.000 0.450 84 F N -0.304 119.725 119.950 0.133 0.000 2.271 84 F HA -0.217 4.305 4.527 -0.008 0.000 0.302 84 F C 1.747 177.618 175.800 0.118 0.000 1.063 84 F CA 1.587 59.610 58.000 0.037 0.000 1.362 84 F CB -0.054 38.891 39.000 -0.092 0.000 1.060 84 F HN 0.087 nan 8.300 nan 0.000 0.521 85 L N -1.266 120.088 121.223 0.218 0.000 2.616 85 L HA 0.145 4.481 4.340 -0.007 0.000 0.229 85 L C 2.274 179.210 176.870 0.111 0.000 1.110 85 L CA 0.046 54.976 54.840 0.149 0.000 0.884 85 L CB -0.251 41.926 42.059 0.197 0.000 1.115 85 L HN -0.093 nan 8.230 nan 0.000 0.481 86 R N 0.239 120.810 120.500 0.117 0.000 2.052 86 R HA -0.044 4.292 4.340 -0.007 0.000 0.224 86 R C 1.149 177.475 176.300 0.044 0.000 1.149 86 R CA 1.821 57.959 56.100 0.062 0.000 0.962 86 R CB 0.142 30.463 30.300 0.036 0.000 0.856 86 R HN 0.364 nan 8.270 nan 0.000 0.433 87 D N -0.537 119.914 120.400 0.086 0.000 2.435 87 D HA 0.051 4.687 4.640 -0.007 0.000 0.257 87 D C 1.089 177.501 176.300 0.186 0.000 1.290 87 D CA 0.591 54.630 54.000 0.065 0.000 0.994 87 D CB -0.059 40.549 40.800 -0.320 0.000 1.014 87 D HN 0.037 nan 8.370 nan 0.000 0.378 88 L N -1.169 120.251 121.223 0.329 0.000 3.542 88 L HA -0.346 3.990 4.340 -0.007 0.000 0.060 88 L C 1.327 178.145 176.870 -0.087 0.000 4.389 88 L CA 2.049 56.882 54.840 -0.011 0.000 0.557 88 L CB -1.772 40.194 42.059 -0.156 0.000 3.528 88 L HN 0.230 nan 8.230 nan 0.000 0.847 89 F N -0.377 119.418 119.950 -0.259 0.000 2.250 89 F HA -0.082 4.441 4.527 -0.005 0.000 0.301 89 F C 2.123 177.587 175.800 -0.559 0.000 1.077 89 F CA 2.040 59.779 58.000 -0.434 0.000 1.348 89 F CB -0.565 37.885 39.000 -0.916 0.000 1.040 89 F HN 0.265 nan 8.300 nan 0.000 0.509 90 F N -1.303 118.409 119.950 -0.396 0.000 2.118 90 F HA 0.034 4.557 4.527 -0.007 0.000 0.293 90 F C 1.142 176.739 175.800 -0.339 0.000 1.102 90 F CA 0.136 57.904 58.000 -0.386 0.000 1.247 90 F CB -0.853 37.840 39.000 -0.513 0.000 1.017 90 F HN -0.334 nan 8.300 nan 0.000 0.475 91 F N 0.703 120.497 119.950 -0.259 0.000 2.669 91 F HA 0.131 4.654 4.527 -0.006 0.000 0.344 91 F C 0.774 176.284 175.800 -0.482 0.000 1.161 91 F CA 0.819 58.507 58.000 -0.520 0.000 1.377 91 F CB -0.116 38.148 39.000 -1.226 0.000 1.047 91 F HN -0.017 nan 8.300 nan 0.000 0.627 92 S N 1.339 116.985 115.700 -0.091 0.000 2.643 92 S HA 0.680 5.146 4.470 -0.007 0.000 0.266 92 S C -1.776 172.894 174.600 0.118 0.000 1.130 92 S CA -1.231 56.995 58.200 0.044 0.000 0.817 92 S CB 0.921 64.155 63.200 0.058 0.000 1.107 92 S HN 0.577 nan 8.310 nan 0.000 0.471 93 L N 1.419 122.760 121.223 0.196 0.000 2.454 93 L HA 0.517 4.853 4.340 -0.007 0.000 0.258 93 L C -0.555 176.410 176.870 0.158 0.000 1.025 93 L CA -0.522 54.405 54.840 0.145 0.000 0.901 93 L CB 1.283 43.586 42.059 0.405 0.000 1.210 93 L HN 0.724 nan 8.230 nan 0.000 0.457 94 E N 3.869 124.055 120.200 -0.023 0.000 2.376 94 E HA 0.122 4.468 4.350 -0.007 0.000 0.266 94 E C -1.846 174.671 176.600 -0.139 0.000 1.009 94 E CA -1.175 55.173 56.400 -0.086 0.000 0.902 94 E CB 0.699 30.358 29.700 -0.070 0.000 0.972 94 E HN 0.282 nan 8.360 nan 0.000 0.439 95 P HA 0.043 nan 4.420 nan 0.000 0.310 95 P C -2.509 174.627 177.300 -0.273 0.000 1.309 95 P CA -0.785 61.933 63.100 -0.638 0.000 0.753 95 P CB -0.791 30.294 31.700 -1.026 0.000 1.491 96 P HA 0.033 nan 4.420 nan 0.000 0.268 96 P C -0.283 177.000 177.300 -0.027 0.000 1.208 96 P CA 0.488 63.551 63.100 -0.061 0.000 0.777 96 P CB 0.169 31.875 31.700 0.010 0.000 0.875 97 A N 3.452 126.289 122.820 0.027 0.000 2.007 97 A HA 0.259 4.575 4.320 -0.007 0.000 0.200 97 A C -1.177 176.454 177.584 0.079 0.000 2.019 97 A CA 0.190 52.252 52.037 0.042 0.000 1.002 97 A CB -1.412 17.613 19.000 0.042 0.000 1.213 97 A HN 0.371 nan 8.150 nan 0.000 0.635 98 P HA 0.081 nan 4.420 nan 0.000 0.242 98 P C 0.132 177.528 177.300 0.159 0.000 1.198 98 P CA 1.300 64.486 63.100 0.145 0.000 0.756 98 P CB 0.008 31.837 31.700 0.216 0.000 0.911 99 E N -3.800 116.494 120.200 0.157 0.000 3.010 99 E HA -0.382 3.964 4.350 -0.007 0.000 0.383 99 E C 0.472 177.258 176.600 0.310 0.000 1.454 99 E CA 1.646 58.140 56.400 0.157 0.000 1.171 99 E CB -1.409 28.349 29.700 0.096 0.000 1.619 99 E HN 0.129 nan 8.360 nan 0.000 0.517 100 Y N -3.012 117.322 120.300 0.057 0.000 2.838 100 Y HA -0.100 4.446 4.550 -0.006 0.000 0.466 100 Y C 0.697 176.655 175.900 0.096 0.000 1.256 100 Y CA 2.193 60.336 58.100 0.071 0.000 2.440 100 Y CB -1.369 37.135 38.460 0.073 0.000 1.209 100 Y HN 1.177 nan 8.280 nan 0.000 0.610 101 G N -0.713 108.301 108.800 0.357 0.000 2.384 101 G HA2 0.258 4.214 3.960 -0.007 0.000 0.150 101 G HA3 0.258 4.214 3.960 -0.007 0.000 0.150 101 G C -0.900 174.270 174.900 0.450 0.000 1.269 101 G CA -0.147 45.130 45.100 0.295 0.000 1.094 101 G HN 1.046 nan 8.290 nan 0.000 0.467 102 L N -0.060 121.432 121.223 0.448 0.000 2.653 102 L HA 0.665 5.001 4.340 -0.007 0.000 0.232 102 L C 0.693 177.924 176.870 0.601 0.000 1.169 102 L CA 0.068 55.357 54.840 0.748 0.000 0.951 102 L CB 0.166 42.443 42.059 0.364 0.000 1.181 102 L HN 0.245 nan 8.230 nan 0.000 0.460 103 S N -0.085 115.854 115.700 0.397 0.000 2.564 103 S HA 0.241 4.707 4.470 -0.007 0.000 0.278 103 S C 0.854 175.464 174.600 0.017 0.000 1.333 103 S CA -0.433 57.939 58.200 0.287 0.000 1.048 103 S CB 0.348 63.757 63.200 0.348 0.000 0.900 103 S HN 0.302 nan 8.310 nan 0.000 0.505 104 F N 2.008 121.858 119.950 -0.167 0.000 2.236 104 F HA -0.102 4.419 4.527 -0.010 0.000 0.302 104 F C 1.930 177.522 175.800 -0.347 0.000 1.073 104 F CA 0.741 58.538 58.000 -0.338 0.000 1.336 104 F CB -1.003 37.893 39.000 -0.174 0.000 1.040 104 F HN 0.710 nan 8.300 nan 0.000 0.507 105 A N 0.704 123.127 122.820 -0.661 0.000 2.695 105 A HA -0.053 4.263 4.320 -0.007 0.000 0.230 105 A C -1.405 176.074 177.584 -0.175 0.000 1.273 105 A CA -0.724 51.094 52.037 -0.366 0.000 1.081 105 A CB -1.177 17.685 19.000 -0.231 0.000 1.054 105 A HN 0.122 nan 8.150 nan 0.000 0.515 106 P HA 0.010 nan 4.420 nan 0.000 0.278 106 P C 0.923 178.194 177.300 -0.049 0.000 1.268 106 P CA -0.338 62.726 63.100 -0.060 0.000 0.813 106 P CB 0.127 31.800 31.700 -0.045 0.000 1.180 107 L N -1.140 120.058 121.223 -0.040 0.000 2.661 107 L HA -0.158 4.178 4.340 -0.007 0.000 0.236 107 L C 2.067 178.898 176.870 -0.064 0.000 1.176 107 L CA 1.552 56.368 54.840 -0.039 0.000 0.836 107 L CB -0.651 41.374 42.059 -0.057 0.000 0.960 107 L HN 0.364 nan 8.230 nan 0.000 0.455 108 K N 0.461 120.832 120.400 -0.048 0.000 2.355 108 K HA 0.058 4.374 4.320 -0.007 0.000 0.198 108 K C 0.125 176.768 176.600 0.072 0.000 1.039 108 K CA 0.264 56.536 56.287 -0.026 0.000 1.075 108 K CB 0.647 33.116 32.500 -0.052 0.000 0.870 108 K HN 0.372 nan 8.250 nan 0.000 0.540 109 E N -1.018 119.209 120.200 0.044 0.000 3.191 109 E HA 0.204 4.550 4.350 -0.007 0.000 0.303 109 E C 0.024 176.665 176.600 0.069 0.000 1.197 109 E CA -0.073 56.377 56.400 0.083 0.000 0.901 109 E CB 0.726 30.456 29.700 0.050 0.000 1.446 109 E HN 0.227 nan 8.360 nan 0.000 0.385 110 G N 1.593 110.491 108.800 0.163 0.000 2.278 110 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.210 110 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.210 110 G C 1.008 176.043 174.900 0.226 0.000 1.000 110 G CA 0.101 45.299 45.100 0.164 0.000 0.635 110 G HN 0.684 nan 8.290 nan 0.000 0.495 111 G N 0.728 109.610 108.800 0.137 0.000 2.459 111 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.217 111 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.217 111 G C 1.758 176.757 174.900 0.164 0.000 1.183 111 G CA 1.387 46.540 45.100 0.089 0.000 0.776 111 G HN 0.527 nan 8.290 nan 0.000 0.552 112 L N -1.247 120.083 121.223 0.179 0.000 1.994 112 L HA -0.074 4.262 4.340 -0.007 0.000 0.208 112 L C 2.423 179.559 176.870 0.443 0.000 1.071 112 L CA 2.095 57.034 54.840 0.165 0.000 0.745 112 L CB -0.816 41.072 42.059 -0.284 0.000 0.892 112 L HN 0.463 nan 8.230 nan 0.000 0.431 113 W N 0.074 121.643 121.300 0.448 0.000 2.034 113 W HA -0.425 4.234 4.660 -0.001 0.000 0.353 113 W C 2.385 179.118 176.519 0.357 0.000 1.594 113 W CA 2.788 60.395 57.345 0.436 0.000 1.772 113 W CB -1.170 28.425 29.460 0.225 0.000 0.982 113 W HN 0.203 nan 8.180 nan 0.000 0.473 114 L N 0.235 121.648 121.223 0.317 0.000 1.956 114 L HA -0.239 4.097 4.340 -0.007 0.000 0.216 114 L C 2.429 179.534 176.870 0.392 0.000 1.073 114 L CA 2.720 57.634 54.840 0.123 0.000 0.762 114 L CB -1.450 40.673 42.059 0.108 0.000 0.889 114 L HN 0.236 nan 8.230 nan 0.000 0.433 115 I N -1.033 119.794 120.570 0.428 0.000 2.141 115 I HA -0.259 3.907 4.170 -0.007 0.000 0.236 115 I C 2.590 179.150 176.117 0.739 0.000 1.071 115 I CA 1.171 62.809 61.300 0.563 0.000 1.345 115 I CB -0.899 37.379 38.000 0.464 0.000 1.066 115 I HN 0.337 nan 8.210 nan 0.000 0.406 116 A N 0.178 123.354 122.820 0.593 0.000 1.927 116 A HA -0.298 4.017 4.320 -0.007 0.000 0.220 116 A C 2.501 180.514 177.584 0.715 0.000 1.185 116 A CA 2.637 55.036 52.037 0.603 0.000 0.639 116 A CB -1.020 18.127 19.000 0.246 0.000 0.820 116 A HN 0.417 nan 8.150 nan 0.000 0.451 117 S N -1.821 114.228 115.700 0.583 0.000 2.382 117 S HA -0.111 4.355 4.470 -0.007 0.000 0.228 117 S C 1.613 176.585 174.600 0.620 0.000 1.027 117 S CA 1.361 59.884 58.200 0.539 0.000 0.991 117 S CB -0.479 62.643 63.200 -0.129 0.000 0.823 117 S HN 0.511 nan 8.310 nan 0.000 0.469 118 F N 0.614 120.793 119.950 0.382 0.000 2.171 118 F HA 0.001 4.521 4.527 -0.012 0.000 0.300 118 F C 1.611 177.444 175.800 0.055 0.000 1.090 118 F CA 1.175 59.246 58.000 0.119 0.000 1.293 118 F CB -0.406 38.442 39.000 -0.254 0.000 1.013 118 F HN 0.254 nan 8.300 nan 0.000 0.486 119 F N -1.671 118.610 119.950 0.552 0.000 2.416 119 F HA -0.069 4.451 4.527 -0.011 0.000 0.296 119 F C 2.435 178.427 175.800 0.321 0.000 1.099 119 F CA 0.566 58.822 58.000 0.426 0.000 1.427 119 F CB -0.762 38.475 39.000 0.394 0.000 1.079 119 F HN -0.134 nan 8.300 nan 0.000 0.536 120 M N -0.999 118.852 119.600 0.418 0.000 2.446 120 M HA -0.202 4.274 4.480 -0.007 0.000 0.263 120 M C 1.882 178.281 176.300 0.164 0.000 1.066 120 M CA 1.364 56.682 55.300 0.030 0.000 1.087 120 M CB -0.230 32.313 32.600 -0.095 0.000 1.406 120 M HN 0.248 nan 8.290 nan 0.000 0.459 121 F N -0.397 119.760 119.950 0.345 0.000 2.163 121 F HA -0.150 4.368 4.527 -0.014 0.000 0.297 121 F C 1.813 177.862 175.800 0.416 0.000 1.094 121 F CA 1.403 59.648 58.000 0.409 0.000 1.290 121 F CB -0.170 38.877 39.000 0.078 0.000 1.017 121 F HN -0.130 nan 8.300 nan 0.000 0.483 122 V N 0.250 120.459 119.914 0.491 0.000 2.283 122 V HA -0.228 3.888 4.120 -0.007 0.000 0.243 122 V C 2.656 178.930 176.094 0.299 0.000 1.039 122 V CA 1.535 64.069 62.300 0.390 0.000 1.016 122 V CB -1.762 30.293 31.823 0.387 0.000 0.650 122 V HN 0.389 nan 8.190 nan 0.000 0.449 123 A N 0.420 123.381 122.820 0.235 0.000 1.848 123 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 123 A C 2.396 180.042 177.584 0.102 0.000 1.220 123 A CA 2.691 54.812 52.037 0.140 0.000 0.645 123 A CB -1.226 17.768 19.000 -0.010 0.000 0.842 123 A HN 0.293 nan 8.150 nan 0.000 0.451 124 V N -2.442 117.413 119.914 -0.098 0.000 2.453 124 V HA -0.312 3.804 4.120 -0.007 0.000 0.252 124 V C 2.208 178.267 176.094 -0.058 0.000 1.068 124 V CA 2.105 64.279 62.300 -0.210 0.000 1.070 124 V CB -0.894 30.517 31.823 -0.686 0.000 0.664 124 V HN 0.739 nan 8.190 nan 0.000 0.461 125 W N -0.745 120.565 121.300 0.016 0.000 2.518 125 W HA -0.050 4.604 4.660 -0.009 0.000 0.273 125 W C 2.773 179.411 176.519 0.199 0.000 1.247 125 W CA 1.003 58.390 57.345 0.070 0.000 1.288 125 W CB -0.089 29.322 29.460 -0.082 0.000 1.107 125 W HN 0.039 nan 8.180 nan 0.000 0.586 126 S N -0.873 115.057 115.700 0.384 0.000 2.428 126 S HA -0.165 4.301 4.470 -0.007 0.000 0.230 126 S C 1.472 176.231 174.600 0.264 0.000 1.014 126 S CA 0.741 59.112 58.200 0.285 0.000 0.957 126 S CB -0.461 62.879 63.200 0.233 0.000 0.784 126 S HN 0.366 nan 8.310 nan 0.000 0.499 127 W N 0.217 121.580 121.300 0.106 0.000 2.381 127 W HA -0.147 4.511 4.660 -0.003 0.000 0.301 127 W C 1.868 178.452 176.519 0.109 0.000 1.205 127 W CA 0.737 58.093 57.345 0.018 0.000 1.285 127 W CB -0.467 28.922 29.460 -0.117 0.000 1.133 127 W HN 0.449 nan 8.180 nan 0.000 0.521 128 W N 1.555 123.039 121.300 0.307 0.000 2.331 128 W HA -0.158 4.504 4.660 0.004 0.000 0.291 128 W C 2.391 179.024 176.519 0.189 0.000 1.214 128 W CA 2.647 60.177 57.345 0.309 0.000 1.228 128 W CB -1.047 28.574 29.460 0.267 0.000 1.135 128 W HN -0.095 nan 8.180 nan 0.000 0.537 129 G N -0.019 108.839 108.800 0.096 0.000 2.440 129 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.218 129 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.218 129 G C 1.686 176.515 174.900 -0.118 0.000 1.154 129 G CA 1.134 46.199 45.100 -0.060 0.000 0.767 129 G HN 0.296 nan 8.290 nan 0.000 0.552 130 R N -0.266 120.119 120.500 -0.193 0.000 2.065 130 R HA -0.036 4.300 4.340 -0.007 0.000 0.224 130 R C 2.802 178.920 176.300 -0.304 0.000 1.161 130 R CA 1.786 57.678 56.100 -0.347 0.000 0.923 130 R CB -0.684 29.233 30.300 -0.638 0.000 0.822 130 R HN 0.286 nan 8.270 nan 0.000 0.437 131 T N 0.195 114.590 114.554 -0.265 0.000 2.969 131 T HA -0.190 4.156 4.350 -0.007 0.000 0.271 131 T C 0.970 175.646 174.700 -0.041 0.000 1.127 131 T CA 1.313 63.337 62.100 -0.127 0.000 1.102 131 T CB -0.291 68.582 68.868 0.009 0.000 0.855 131 T HN 0.366 nan 8.240 nan 0.000 0.536 132 Y N 0.616 120.766 120.300 -0.250 0.000 2.259 132 Y HA 0.358 4.897 4.550 -0.018 0.000 0.285 132 Y C 1.863 177.612 175.900 -0.251 0.000 1.130 132 Y CA 0.309 58.226 58.100 -0.305 0.000 1.144 132 Y CB -0.314 37.723 38.460 -0.704 0.000 1.093 132 Y HN -0.005 nan 8.280 nan 0.000 0.507 133 L N 0.215 121.293 121.223 -0.241 0.000 2.217 133 L HA -0.090 4.246 4.340 -0.007 0.000 0.211 133 L C 2.319 179.022 176.870 -0.277 0.000 1.107 133 L CA 0.758 55.430 54.840 -0.281 0.000 0.783 133 L CB -0.310 41.691 42.059 -0.097 0.000 0.919 133 L HN 0.083 nan 8.230 nan 0.000 0.442 134 R N 0.597 120.926 120.500 -0.286 0.000 2.193 134 R HA -0.088 4.248 4.340 -0.007 0.000 0.229 134 R C 2.030 178.145 176.300 -0.308 0.000 1.110 134 R CA 1.254 57.145 56.100 -0.348 0.000 0.988 134 R CB -0.650 29.378 30.300 -0.453 0.000 0.871 134 R HN 0.335 nan 8.270 nan 0.000 0.458 135 A N -0.587 122.062 122.820 -0.286 0.000 2.014 135 A HA -0.051 4.264 4.320 -0.007 0.000 0.218 135 A C 1.012 178.467 177.584 -0.215 0.000 1.163 135 A CA 0.534 52.430 52.037 -0.236 0.000 0.652 135 A CB -0.145 18.707 19.000 -0.247 0.000 0.808 135 A HN 0.278 nan 8.150 nan 0.000 0.449 136 Q N -0.760 118.893 119.800 -0.245 0.000 2.456 136 Q HA 0.592 4.928 4.340 -0.007 0.000 0.234 136 Q C -0.143 175.781 176.000 -0.128 0.000 1.061 136 Q CA 0.547 56.240 55.803 -0.183 0.000 0.896 136 Q CB 0.556 29.178 28.738 -0.195 0.000 1.233 136 Q HN 0.563 nan 8.270 nan 0.000 0.506 137 A N 3.138 125.904 122.820 -0.091 0.000 2.399 137 A HA 0.002 4.318 4.320 -0.007 0.000 0.213 137 A C 0.051 177.625 177.584 -0.016 0.000 2.833 137 A CA 0.540 52.553 52.037 -0.039 0.000 1.515 137 A CB -0.758 18.232 19.000 -0.017 0.000 0.489 137 A HN 0.574 nan 8.150 nan 0.000 0.514 138 L N -3.376 117.822 121.223 -0.041 0.000 2.672 138 L HA 0.799 5.135 4.340 -0.007 0.000 0.236 138 L C 1.591 178.440 176.870 -0.034 0.000 1.092 138 L CA 1.079 55.905 54.840 -0.023 0.000 0.887 138 L CB 0.089 42.132 42.059 -0.026 0.000 1.168 138 L HN 1.339 nan 8.230 nan 0.000 0.502 139 G N -0.435 108.333 108.800 -0.053 0.000 2.792 139 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.201 139 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.201 139 G C 0.377 175.237 174.900 -0.067 0.000 1.322 139 G CA -0.085 44.983 45.100 -0.053 0.000 0.910 139 G HN 0.185 nan 8.290 nan 0.000 0.535 140 M N 1.743 121.307 119.600 -0.061 0.000 2.185 140 M HA 0.323 4.799 4.480 -0.007 0.000 0.308 140 M C 1.356 177.606 176.300 -0.083 0.000 0.967 140 M CA 1.232 56.498 55.300 -0.057 0.000 1.027 140 M CB -0.250 32.319 32.600 -0.051 0.000 1.463 140 M HN 0.589 nan 8.290 nan 0.000 0.431 141 G N 0.916 109.684 108.800 -0.053 0.000 2.511 141 G HA2 0.390 4.346 3.960 -0.007 0.000 0.316 141 G HA3 0.390 4.346 3.960 -0.007 0.000 0.316 141 G C 0.295 175.164 174.900 -0.052 0.000 1.210 141 G CA -0.664 44.393 45.100 -0.072 0.000 0.969 141 G HN 0.825 nan 8.290 nan 0.000 0.492 142 K N -0.470 119.877 120.400 -0.089 0.000 2.520 142 K HA 0.077 4.393 4.320 -0.007 0.000 0.205 142 K C 0.866 177.553 176.600 0.145 0.000 1.035 142 K CA -0.104 56.203 56.287 0.033 0.000 1.188 142 K CB -0.536 32.032 32.500 0.114 0.000 0.894 142 K HN 0.655 nan 8.250 nan 0.000 0.497 143 H N 1.754 120.846 119.070 0.037 0.000 2.394 143 H HA -0.135 4.418 4.556 -0.005 0.000 0.297 143 H C 1.074 176.494 175.328 0.154 0.000 1.113 143 H CA 2.385 58.459 56.048 0.043 0.000 1.277 143 H CB -0.111 29.628 29.762 -0.038 0.000 1.370 143 H HN 0.451 nan 8.280 nan 0.000 0.506 144 T N 0.753 115.466 114.554 0.265 0.000 2.516 144 T HA -0.241 4.105 4.350 -0.007 0.000 0.261 144 T C 2.337 177.259 174.700 0.369 0.000 1.130 144 T CA 1.641 63.881 62.100 0.233 0.000 1.193 144 T CB -0.989 67.972 68.868 0.156 0.000 0.864 144 T HN 0.450 nan 8.240 nan 0.000 0.410 145 A N 1.166 124.282 122.820 0.494 0.000 1.881 145 A HA -0.217 4.099 4.320 -0.007 0.000 0.219 145 A C 2.206 180.303 177.584 0.856 0.000 1.215 145 A CA 2.148 54.732 52.037 0.911 0.000 0.648 145 A CB -1.606 18.025 19.000 1.051 0.000 0.832 145 A HN 0.734 nan 8.150 nan 0.000 0.455 146 W N -0.272 121.289 121.300 0.435 0.000 2.302 146 W HA -0.285 4.367 4.660 -0.014 0.000 0.320 146 W C 2.832 179.357 176.519 0.011 0.000 1.241 146 W CA 2.130 59.568 57.345 0.155 0.000 1.264 146 W CB -0.506 28.984 29.460 0.050 0.000 1.154 146 W HN 0.535 nan 8.180 nan 0.000 0.483 147 A N 0.305 123.288 122.820 0.272 0.000 1.881 147 A HA -0.341 3.975 4.320 -0.007 0.000 0.219 147 A C 1.704 179.322 177.584 0.056 0.000 1.215 147 A CA 2.224 54.333 52.037 0.119 0.000 0.648 147 A CB -1.754 17.329 19.000 0.140 0.000 0.832 147 A HN 0.401 nan 8.150 nan 0.000 0.455 148 F N -0.357 119.567 119.950 -0.044 0.000 2.408 148 F HA -0.055 4.464 4.527 -0.015 0.000 0.300 148 F C 1.595 177.183 175.800 -0.352 0.000 1.090 148 F CA 0.969 58.888 58.000 -0.136 0.000 1.427 148 F CB -0.196 38.793 39.000 -0.018 0.000 1.070 148 F HN 0.167 nan 8.300 nan 0.000 0.549 149 L N -0.445 120.418 121.223 -0.600 0.000 2.156 149 L HA -0.068 4.268 4.340 -0.007 0.000 0.208 149 L C 2.673 179.187 176.870 -0.594 0.000 1.095 149 L CA 1.849 56.134 54.840 -0.925 0.000 0.770 149 L CB -1.272 40.150 42.059 -1.062 0.000 0.914 149 L HN 0.235 nan 8.230 nan 0.000 0.439 150 S N -0.999 114.471 115.700 -0.382 0.000 2.399 150 S HA -0.118 4.348 4.470 -0.007 0.000 0.231 150 S C 2.107 176.643 174.600 -0.106 0.000 1.022 150 S CA 1.036 59.111 58.200 -0.208 0.000 0.983 150 S CB -0.178 62.931 63.200 -0.152 0.000 0.803 150 S HN 0.539 nan 8.310 nan 0.000 0.480 151 A N 1.235 123.920 122.820 -0.224 0.000 2.014 151 A HA 0.098 4.414 4.320 -0.007 0.000 0.218 151 A C 1.861 179.295 177.584 -0.249 0.000 1.163 151 A CA 0.937 52.853 52.037 -0.201 0.000 0.652 151 A CB -0.391 18.485 19.000 -0.207 0.000 0.808 151 A HN 0.573 nan 8.150 nan 0.000 0.449 152 I N -1.510 118.799 120.570 -0.436 0.000 2.876 152 I HA -0.147 4.019 4.170 -0.007 0.000 0.264 152 I C 2.147 178.261 176.117 -0.005 0.000 1.204 152 I CA 0.134 61.250 61.300 -0.306 0.000 1.485 152 I CB -1.318 36.166 38.000 -0.861 0.000 1.103 152 I HN 0.723 nan 8.210 nan 0.000 0.446 153 W N 1.786 122.932 121.300 -0.257 0.000 2.380 153 W HA -0.235 4.419 4.660 -0.011 0.000 0.317 153 W C 2.360 178.794 176.519 -0.141 0.000 1.196 153 W CA 1.045 58.269 57.345 -0.201 0.000 1.307 153 W CB -0.489 28.844 29.460 -0.212 0.000 1.157 153 W HN 0.052 nan 8.180 nan 0.000 0.483 154 L N 1.396 122.542 121.223 -0.128 0.000 1.990 154 L HA -0.304 4.032 4.340 -0.007 0.000 0.213 154 L C 2.693 179.464 176.870 -0.164 0.000 1.072 154 L CA 2.824 57.544 54.840 -0.200 0.000 0.755 154 L CB -1.321 40.715 42.059 -0.038 0.000 0.889 154 L HN 0.364 nan 8.230 nan 0.000 0.432 155 W N -0.091 121.077 121.300 -0.219 0.000 2.355 155 W HA -0.256 4.396 4.660 -0.013 0.000 0.309 155 W C 2.149 178.585 176.519 -0.139 0.000 1.206 155 W CA 1.101 58.341 57.345 -0.176 0.000 1.284 155 W CB -0.637 28.705 29.460 -0.197 0.000 1.145 155 W HN 0.203 nan 8.180 nan 0.000 0.502 156 M N 1.575 120.778 119.600 -0.661 0.000 2.882 156 M HA -0.230 4.246 4.480 -0.007 0.000 0.276 156 M C 2.239 178.216 176.300 -0.539 0.000 1.060 156 M CA 2.089 56.964 55.300 -0.708 0.000 1.072 156 M CB -1.487 30.905 32.600 -0.347 0.000 1.214 156 M HN -0.051 nan 8.290 nan 0.000 0.521 157 V N 0.747 120.295 119.914 -0.610 0.000 2.300 157 V HA -0.375 3.741 4.120 -0.007 0.000 0.234 157 V C 2.382 178.240 176.094 -0.393 0.000 0.981 157 V CA 2.414 64.366 62.300 -0.581 0.000 1.026 157 V CB -1.226 30.127 31.823 -0.784 0.000 0.678 157 V HN 0.649 nan 8.190 nan 0.000 0.503 158 L N 0.287 121.308 121.223 -0.337 0.000 2.288 158 L HA -0.275 4.061 4.340 -0.007 0.000 0.218 158 L C 1.898 178.607 176.870 -0.269 0.000 1.088 158 L CA 2.432 57.130 54.840 -0.235 0.000 0.786 158 L CB -0.718 41.232 42.059 -0.181 0.000 0.889 158 L HN 0.569 nan 8.230 nan 0.000 0.441 159 G N -3.085 105.510 108.800 -0.341 0.000 2.692 159 G HA2 0.009 3.965 3.960 -0.007 0.000 0.209 159 G HA3 0.009 3.965 3.960 -0.007 0.000 0.209 159 G C 0.892 175.417 174.900 -0.624 0.000 1.166 159 G CA 0.429 45.268 45.100 -0.435 0.000 0.844 159 G HN 0.291 nan 8.290 nan 0.000 0.596 160 F N -0.459 119.135 119.950 -0.594 0.000 2.515 160 F HA 0.422 4.950 4.527 0.002 0.000 0.267 160 F C 2.270 177.775 175.800 -0.492 0.000 0.923 160 F CA -0.438 57.206 58.000 -0.593 0.000 1.107 160 F CB -0.486 38.174 39.000 -0.565 0.000 1.175 160 F HN -0.140 nan 8.300 nan 0.000 0.742 161 I N 1.009 121.465 120.570 -0.191 0.000 2.065 161 I HA -0.325 3.841 4.170 -0.007 0.000 0.236 161 I C 2.660 178.632 176.117 -0.240 0.000 1.028 161 I CA 1.550 62.720 61.300 -0.216 0.000 1.299 161 I CB -0.851 36.999 38.000 -0.251 0.000 1.015 161 I HN 0.163 nan 8.210 nan 0.000 0.396 162 R N 1.259 121.594 120.500 -0.275 0.000 2.154 162 R HA -0.185 4.151 4.340 -0.007 0.000 0.236 162 R C -0.946 175.260 176.300 -0.156 0.000 1.121 162 R CA 2.493 58.469 56.100 -0.207 0.000 0.915 162 R CB -2.142 28.036 30.300 -0.204 0.000 0.856 162 R HN 0.237 nan 8.270 nan 0.000 0.431 163 P HA -0.025 nan 4.420 nan 0.000 0.261 163 P C 0.812 177.982 177.300 -0.216 0.000 1.297 163 P CA 1.064 64.079 63.100 -0.142 0.000 0.757 163 P CB -0.257 31.354 31.700 -0.148 0.000 1.149 164 I N -1.562 118.871 120.570 -0.229 0.000 3.673 164 I HA -0.000 4.166 4.170 -0.007 0.000 0.281 164 I C 2.038 178.089 176.117 -0.110 0.000 1.182 164 I CA 0.073 61.233 61.300 -0.232 0.000 1.391 164 I CB -0.150 37.666 38.000 -0.307 0.000 1.383 164 I HN -0.240 nan 8.210 nan 0.000 0.456 165 L N 0.492 121.663 121.223 -0.088 0.000 2.456 165 L HA -0.251 4.085 4.340 -0.007 0.000 0.225 165 L C 2.186 179.043 176.870 -0.023 0.000 1.142 165 L CA 1.593 56.407 54.840 -0.043 0.000 0.796 165 L CB -0.781 41.256 42.059 -0.036 0.000 0.920 165 L HN 0.422 nan 8.230 nan 0.000 0.446 166 M N -1.644 117.941 119.600 -0.026 0.000 2.369 166 M HA 0.097 4.573 4.480 -0.007 0.000 0.254 166 M C 1.622 177.926 176.300 0.006 0.000 1.136 166 M CA 1.611 56.909 55.300 -0.003 0.000 1.190 166 M CB 0.141 32.748 32.600 0.013 0.000 1.289 166 M HN 0.339 nan 8.290 nan 0.000 0.468 167 G N -1.352 107.450 108.800 0.002 0.000 3.400 167 G HA2 -0.094 3.862 3.960 -0.007 0.000 0.111 167 G HA3 -0.094 3.862 3.960 -0.007 0.000 0.111 167 G C -0.512 174.433 174.900 0.075 0.000 2.370 167 G CA -0.207 44.917 45.100 0.040 0.000 1.153 167 G HN 0.380 nan 8.290 nan 0.000 0.329 168 S N 0.910 116.670 115.700 0.101 0.000 2.544 168 S HA 0.162 4.628 4.470 -0.007 0.000 0.290 168 S C 0.466 175.169 174.600 0.171 0.000 1.276 168 S CA 0.286 58.584 58.200 0.165 0.000 1.075 168 S CB 0.921 64.195 63.200 0.123 0.000 0.849 168 S HN 0.427 nan 8.310 nan 0.000 0.494 169 W N 2.189 123.523 121.300 0.057 0.000 2.584 169 W HA 0.035 4.689 4.660 -0.010 0.000 0.264 169 W C 2.657 179.129 176.519 -0.079 0.000 1.264 169 W CA 0.431 57.814 57.345 0.063 0.000 1.306 169 W CB -0.724 28.822 29.460 0.143 0.000 1.110 169 W HN 0.768 nan 8.180 nan 0.000 0.606 170 S N 0.398 116.183 115.700 0.142 0.000 2.393 170 S HA -0.244 4.222 4.470 -0.007 0.000 0.234 170 S C 0.970 175.526 174.600 -0.074 0.000 1.064 170 S CA 1.579 59.772 58.200 -0.012 0.000 1.088 170 S CB -0.384 62.845 63.200 0.049 0.000 0.939 170 S HN 0.352 nan 8.310 nan 0.000 0.448 171 E N 0.290 120.516 120.200 0.043 0.000 2.901 171 E HA 0.367 4.713 4.350 -0.007 0.000 0.284 171 E C 0.347 176.982 176.600 0.058 0.000 1.473 171 E CA 0.181 56.663 56.400 0.136 0.000 1.292 171 E CB -0.006 29.790 29.700 0.159 0.000 1.013 171 E HN 0.692 nan 8.360 nan 0.000 0.654 172 A N -1.391 121.539 122.820 0.184 0.000 2.435 172 A HA -0.131 4.185 4.320 -0.007 0.000 0.686 172 A C -0.337 176.997 177.584 -0.417 0.000 0.138 172 A CA -0.156 51.875 52.037 -0.010 0.000 0.024 172 A CB -1.181 18.035 19.000 0.359 0.000 3.974 172 A HN 0.284 nan 8.150 nan 0.000 0.548 173 V N 4.366 123.779 119.914 -0.835 0.000 2.485 173 V HA 0.370 4.486 4.120 -0.007 0.000 0.287 173 V C -1.276 174.526 176.094 -0.487 0.000 1.022 173 V CA 0.088 61.681 62.300 -1.178 0.000 1.067 173 V CB 0.402 31.621 31.823 -1.007 0.000 0.967 173 V HN 0.831 nan 8.190 nan 0.000 0.479 174 P HA 0.168 nan 4.420 nan 0.000 0.272 174 P C -1.077 176.161 177.300 -0.104 0.000 1.240 174 P CA -0.318 62.654 63.100 -0.213 0.000 0.791 174 P CB 0.368 32.008 31.700 -0.100 0.000 0.978 175 Y N 0.225 120.662 120.300 0.230 0.000 2.518 175 Y HA 0.578 5.124 4.550 -0.008 0.000 0.344 175 Y C 1.317 177.307 175.900 0.150 0.000 0.982 175 Y CA 0.539 58.774 58.100 0.224 0.000 1.234 175 Y CB 0.315 38.968 38.460 0.321 0.000 1.114 175 Y HN 0.540 nan 8.280 nan 0.000 0.515 176 G N 1.295 110.242 108.800 0.245 0.000 2.650 176 G HA2 0.423 4.379 3.960 -0.007 0.000 0.310 176 G HA3 0.423 4.379 3.960 -0.007 0.000 0.310 176 G C -0.410 174.579 174.900 0.147 0.000 1.270 176 G CA -0.535 44.650 45.100 0.141 0.000 0.810 176 G HN 0.409 nan 8.290 nan 0.000 0.493 177 I N -1.746 118.932 120.570 0.180 0.000 4.398 177 I HA 0.353 4.519 4.170 -0.007 0.000 0.310 177 I C 1.408 177.783 176.117 0.431 0.000 1.232 177 I CA 0.103 61.565 61.300 0.271 0.000 1.312 177 I CB 0.643 38.669 38.000 0.044 0.000 1.347 177 I HN 0.352 nan 8.210 nan 0.000 0.454 178 F N -0.186 119.787 119.950 0.039 0.000 2.315 178 F HA 0.102 4.625 4.527 -0.007 0.000 0.284 178 F C 2.694 178.470 175.800 -0.041 0.000 1.049 178 F CA 1.196 59.162 58.000 -0.057 0.000 1.323 178 F CB -0.469 38.358 39.000 -0.288 0.000 1.113 178 F HN -0.136 nan 8.300 nan 0.000 0.544 179 S N -0.812 114.995 115.700 0.177 0.000 2.387 179 S HA -0.198 4.268 4.470 -0.007 0.000 0.226 179 S C 2.297 176.988 174.600 0.151 0.000 1.026 179 S CA 1.232 59.505 58.200 0.123 0.000 0.972 179 S CB -0.775 62.492 63.200 0.113 0.000 0.814 179 S HN 0.591 nan 8.310 nan 0.000 0.477 180 H N 1.409 120.534 119.070 0.092 0.000 2.518 180 H HA -0.032 4.521 4.556 -0.006 0.000 0.292 180 H C 1.703 177.116 175.328 0.141 0.000 1.068 180 H CA 1.315 57.413 56.048 0.083 0.000 1.275 180 H CB -0.402 29.385 29.762 0.042 0.000 1.375 180 H HN 0.422 nan 8.280 nan 0.000 0.563 181 L N 0.579 121.638 121.223 -0.273 0.000 1.982 181 L HA -0.139 4.197 4.340 -0.007 0.000 0.206 181 L C 2.535 179.365 176.870 -0.067 0.000 1.078 181 L CA 1.222 55.884 54.840 -0.298 0.000 0.749 181 L CB -0.704 41.213 42.059 -0.238 0.000 0.894 181 L HN 0.117 nan 8.230 nan 0.000 0.436 182 D N -0.440 119.948 120.400 -0.021 0.000 2.339 182 D HA -0.305 4.331 4.640 -0.007 0.000 0.189 182 D C 1.535 177.883 176.300 0.080 0.000 1.022 182 D CA 1.757 55.772 54.000 0.026 0.000 0.884 182 D CB -0.367 40.467 40.800 0.057 0.000 0.916 182 D HN 0.409 nan 8.370 nan 0.000 0.453 183 W N 1.172 122.447 121.300 -0.042 0.000 2.277 183 W HA -0.324 4.333 4.660 -0.005 0.000 0.330 183 W C 2.710 179.241 176.519 0.019 0.000 1.263 183 W CA 3.113 60.451 57.345 -0.012 0.000 1.211 183 W CB -1.188 28.257 29.460 -0.025 0.000 1.167 183 W HN -0.040 nan 8.180 nan 0.000 0.459 184 T N 0.657 115.301 114.554 0.151 0.000 2.684 184 T HA -0.411 3.935 4.350 -0.007 0.000 0.267 184 T C 1.878 176.510 174.700 -0.114 0.000 1.032 184 T CA 2.227 64.292 62.100 -0.058 0.000 1.155 184 T CB -0.902 68.026 68.868 0.101 0.000 0.857 184 T HN 0.441 nan 8.240 nan 0.000 0.457 185 N N 0.200 118.862 118.700 -0.063 0.000 2.142 185 N HA -0.107 4.629 4.740 -0.007 0.000 0.186 185 N C 1.673 177.138 175.510 -0.075 0.000 1.023 185 N CA 1.227 54.246 53.050 -0.052 0.000 0.852 185 N CB -0.329 38.138 38.487 -0.032 0.000 0.998 185 N HN 0.345 nan 8.380 nan 0.000 0.424 186 N N -0.143 118.496 118.700 -0.101 0.000 2.336 186 N HA -0.032 4.704 4.740 -0.007 0.000 0.189 186 N C 0.986 176.406 175.510 -0.151 0.000 1.113 186 N CA -0.105 52.887 53.050 -0.097 0.000 0.858 186 N CB -0.131 38.320 38.487 -0.059 0.000 0.970 186 N HN 0.282 nan 8.380 nan 0.000 0.471 187 F N 1.001 120.677 119.950 -0.457 0.000 2.179 187 F HA 0.080 4.603 4.527 -0.005 0.000 0.292 187 F C 2.224 177.811 175.800 -0.356 0.000 1.089 187 F CA 0.934 58.578 58.000 -0.593 0.000 1.295 187 F CB -0.344 37.989 39.000 -1.112 0.000 1.041 187 F HN -0.129 nan 8.300 nan 0.000 0.487 188 S N 1.154 116.617 115.700 -0.395 0.000 2.343 188 S HA -0.176 4.290 4.470 -0.007 0.000 0.219 188 S C 1.894 176.413 174.600 -0.135 0.000 1.033 188 S CA 1.355 59.362 58.200 -0.321 0.000 1.014 188 S CB -0.932 62.168 63.200 -0.166 0.000 0.915 188 S HN 0.367 nan 8.310 nan 0.000 0.435 189 L N 1.911 123.085 121.223 -0.081 0.000 2.151 189 L HA -0.139 4.197 4.340 -0.007 0.000 0.215 189 L C 2.078 178.935 176.870 -0.021 0.000 1.084 189 L CA 1.500 56.322 54.840 -0.030 0.000 0.764 189 L CB -0.670 41.371 42.059 -0.031 0.000 0.891 189 L HN 0.162 nan 8.230 nan 0.000 0.435 190 V N -1.770 118.132 119.914 -0.021 0.000 2.488 190 V HA -0.186 3.930 4.120 -0.007 0.000 0.246 190 V C 1.209 177.269 176.094 -0.057 0.000 1.046 190 V CA 1.230 63.524 62.300 -0.010 0.000 1.053 190 V CB -0.819 31.029 31.823 0.042 0.000 0.679 190 V HN 0.484 nan 8.190 nan 0.000 0.458 191 H N 0.185 119.138 119.070 -0.195 0.000 2.704 191 H HA 0.484 5.037 4.556 -0.007 0.000 0.315 191 H C 1.353 176.721 175.328 0.067 0.000 1.117 191 H CA 0.241 56.216 56.048 -0.122 0.000 1.129 191 H CB -0.194 29.468 29.762 -0.166 0.000 1.439 191 H HN 0.385 nan 8.280 nan 0.000 0.528 192 G N 1.024 109.889 108.800 0.109 0.000 5.306 192 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.318 192 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.318 192 G C 0.152 175.155 174.900 0.172 0.000 1.413 192 G CA 0.330 45.519 45.100 0.148 0.000 0.981 192 G HN 0.586 nan 8.290 nan 0.000 0.788 193 N N -0.940 117.922 118.700 0.270 0.000 2.999 193 N HA 0.324 5.060 4.740 -0.007 0.000 0.244 193 N C 0.071 175.711 175.510 0.216 0.000 1.106 193 N CA -0.441 52.765 53.050 0.261 0.000 1.018 193 N CB 0.964 39.679 38.487 0.380 0.000 1.600 193 N HN 0.474 nan 8.380 nan 0.000 0.621 194 L N 2.735 123.940 121.223 -0.030 0.000 2.721 194 L HA 0.205 4.541 4.340 -0.007 0.000 0.241 194 L C 0.912 177.549 176.870 -0.389 0.000 1.168 194 L CA 1.087 55.715 54.840 -0.353 0.000 0.866 194 L CB -0.895 40.820 42.059 -0.573 0.000 0.996 194 L HN 0.602 nan 8.230 nan 0.000 0.451 195 F N -2.365 117.500 119.950 -0.142 0.000 2.664 195 F HA -0.045 4.478 4.527 -0.006 0.000 0.296 195 F C 1.270 176.881 175.800 -0.315 0.000 1.125 195 F CA 0.736 58.631 58.000 -0.176 0.000 1.444 195 F CB -0.000 38.880 39.000 -0.199 0.000 1.114 195 F HN 0.099 nan 8.300 nan 0.000 0.576 196 Y N -1.591 118.772 120.300 0.105 0.000 2.458 196 Y HA 0.155 4.701 4.550 -0.007 0.000 0.256 196 Y C 0.694 176.506 175.900 -0.146 0.000 1.159 196 Y CA -0.482 57.670 58.100 0.086 0.000 1.261 196 Y CB -0.232 38.364 38.460 0.227 0.000 1.119 196 Y HN -0.211 nan 8.280 nan 0.000 0.524 197 N N 2.388 120.856 118.700 -0.386 0.000 2.406 197 N HA 0.078 4.814 4.740 -0.007 0.000 0.251 197 N C -1.890 173.318 175.510 -0.503 0.000 1.069 197 N CA -2.230 50.244 53.050 -0.960 0.000 0.947 197 N CB 1.286 38.944 38.487 -1.382 0.000 1.111 197 N HN -0.031 nan 8.380 nan 0.000 0.497 198 P HA -0.116 nan 4.420 nan 0.000 0.218 198 P C 0.871 177.876 177.300 -0.492 0.000 1.148 198 P CA 1.328 64.118 63.100 -0.518 0.000 0.822 198 P CB 0.050 31.365 31.700 -0.642 0.000 0.784 199 F N -0.898 118.964 119.950 -0.146 0.000 2.118 199 F HA -0.080 4.444 4.527 -0.006 0.000 0.293 199 F C 2.975 178.774 175.800 -0.002 0.000 1.102 199 F CA 1.166 59.145 58.000 -0.035 0.000 1.247 199 F CB -1.877 37.105 39.000 -0.030 0.000 1.017 199 F HN 0.039 nan 8.300 nan 0.000 0.475 200 H N 0.580 119.668 119.070 0.030 0.000 2.390 200 H HA -0.133 4.418 4.556 -0.007 0.000 0.298 200 H C 2.275 177.560 175.328 -0.071 0.000 1.106 200 H CA 1.736 57.755 56.048 -0.049 0.000 1.297 200 H CB -0.571 29.094 29.762 -0.161 0.000 1.375 200 H HN 0.349 nan 8.280 nan 0.000 0.509 201 G N 1.323 110.085 108.800 -0.064 0.000 2.404 201 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.215 201 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.215 201 G C 1.740 176.596 174.900 -0.073 0.000 1.174 201 G CA 0.573 45.612 45.100 -0.101 0.000 0.780 201 G HN 0.387 nan 8.290 nan 0.000 0.537 202 L N 1.038 122.247 121.223 -0.023 0.000 2.217 202 L HA 0.164 4.499 4.340 -0.007 0.000 0.211 202 L C 2.752 179.735 176.870 0.188 0.000 1.107 202 L CA 1.778 56.625 54.840 0.012 0.000 0.783 202 L CB -0.778 41.322 42.059 0.068 0.000 0.919 202 L HN 0.220 nan 8.230 nan 0.000 0.442 203 S N -0.615 115.200 115.700 0.192 0.000 2.368 203 S HA -0.104 4.362 4.470 -0.007 0.000 0.225 203 S C 1.985 176.624 174.600 0.065 0.000 1.030 203 S CA 1.350 59.669 58.200 0.199 0.000 0.999 203 S CB -0.158 63.080 63.200 0.064 0.000 0.844 203 S HN 0.487 nan 8.310 nan 0.000 0.459 204 I N 1.230 121.742 120.570 -0.096 0.000 2.439 204 I HA -0.111 4.055 4.170 -0.007 0.000 0.251 204 I C 2.582 178.757 176.117 0.096 0.000 1.139 204 I CA 0.842 62.083 61.300 -0.098 0.000 1.438 204 I CB -0.400 37.505 38.000 -0.158 0.000 1.085 204 I HN 0.287 nan 8.210 nan 0.000 0.427 205 A N 0.947 123.793 122.820 0.043 0.000 1.883 205 A HA -0.222 4.093 4.320 -0.007 0.000 0.217 205 A C 2.072 179.641 177.584 -0.026 0.000 1.186 205 A CA 1.708 53.731 52.037 -0.022 0.000 0.624 205 A CB -0.948 17.921 19.000 -0.220 0.000 0.822 205 A HN 0.322 nan 8.150 nan 0.000 0.444 206 F N -0.891 119.093 119.950 0.056 0.000 2.146 206 F HA -0.066 4.458 4.527 -0.005 0.000 0.298 206 F C 2.035 177.858 175.800 0.038 0.000 1.096 206 F CA 1.196 59.230 58.000 0.056 0.000 1.275 206 F CB -0.599 38.428 39.000 0.044 0.000 1.008 206 F HN 0.235 nan 8.300 nan 0.000 0.480 207 L N -0.547 120.766 121.223 0.149 0.000 1.971 207 L HA -0.288 4.048 4.340 -0.007 0.000 0.215 207 L C 2.135 178.988 176.870 -0.028 0.000 1.072 207 L CA 2.036 56.862 54.840 -0.023 0.000 0.758 207 L CB -1.216 40.704 42.059 -0.232 0.000 0.889 207 L HN 0.135 nan 8.230 nan 0.000 0.433 208 Y N -0.137 120.194 120.300 0.052 0.000 2.333 208 Y HA -0.087 4.459 4.550 -0.006 0.000 0.290 208 Y C 2.450 178.380 175.900 0.049 0.000 1.144 208 Y CA 1.279 59.403 58.100 0.039 0.000 1.228 208 Y CB -1.138 37.327 38.460 0.008 0.000 0.985 208 Y HN 0.301 nan 8.280 nan 0.000 0.542 209 G N -1.846 107.081 108.800 0.211 0.000 2.421 209 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.217 209 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.217 209 G C 1.887 176.887 174.900 0.167 0.000 1.143 209 G CA 1.033 46.229 45.100 0.160 0.000 0.784 209 G HN 0.329 nan 8.290 nan 0.000 0.541 210 S N 0.245 116.047 115.700 0.170 0.000 2.470 210 S HA 0.244 4.710 4.470 -0.007 0.000 0.225 210 S C 2.603 177.305 174.600 0.171 0.000 1.006 210 S CA 0.791 59.080 58.200 0.149 0.000 0.934 210 S CB -0.007 63.260 63.200 0.112 0.000 0.778 210 S HN 0.534 nan 8.310 nan 0.000 0.517 211 A N 1.432 124.348 122.820 0.159 0.000 1.874 211 A HA 0.104 4.420 4.320 -0.007 0.000 0.214 211 A C 2.025 179.711 177.584 0.169 0.000 1.189 211 A CA 0.885 53.025 52.037 0.170 0.000 0.615 211 A CB -0.766 18.329 19.000 0.158 0.000 0.830 211 A HN 0.477 nan 8.150 nan 0.000 0.443 212 L N -0.857 120.453 121.223 0.145 0.000 1.955 212 L HA -0.191 4.145 4.340 -0.007 0.000 0.213 212 L C 2.434 179.358 176.870 0.090 0.000 1.072 212 L CA 2.133 57.026 54.840 0.089 0.000 0.755 212 L CB -0.315 41.771 42.059 0.045 0.000 0.888 212 L HN 0.379 nan 8.230 nan 0.000 0.432 213 L N -0.893 120.393 121.223 0.106 0.000 2.131 213 L HA -0.231 4.105 4.340 -0.007 0.000 0.210 213 L C 2.164 179.194 176.870 0.266 0.000 1.092 213 L CA 1.714 56.630 54.840 0.127 0.000 0.759 213 L CB -0.791 41.335 42.059 0.110 0.000 0.903 213 L HN 0.305 nan 8.230 nan 0.000 0.435 214 F N -0.176 119.822 119.950 0.080 0.000 2.149 214 F HA 0.054 4.577 4.527 -0.006 0.000 0.294 214 F C 2.342 178.230 175.800 0.147 0.000 1.095 214 F CA 0.623 58.685 58.000 0.103 0.000 1.276 214 F CB -1.056 37.994 39.000 0.084 0.000 1.023 214 F HN 0.151 nan 8.300 nan 0.000 0.480 215 A N 0.727 123.634 122.820 0.146 0.000 1.852 215 A HA -0.335 3.981 4.320 -0.007 0.000 0.217 215 A C 2.416 180.046 177.584 0.077 0.000 1.215 215 A CA 2.440 54.509 52.037 0.053 0.000 0.641 215 A CB -1.293 17.763 19.000 0.094 0.000 0.838 215 A HN 0.440 nan 8.150 nan 0.000 0.450 216 M N -2.058 117.631 119.600 0.149 0.000 2.113 216 M HA -0.305 4.171 4.480 -0.007 0.000 0.255 216 M C 2.174 178.614 176.300 0.233 0.000 1.073 216 M CA 2.650 58.088 55.300 0.230 0.000 1.091 216 M CB -0.397 32.322 32.600 0.198 0.000 1.309 216 M HN 0.759 nan 8.290 nan 0.000 0.407 217 H N -0.815 118.332 119.070 0.129 0.000 2.267 217 H HA -0.097 4.455 4.556 -0.006 0.000 0.297 217 H C 1.841 177.195 175.328 0.043 0.000 1.080 217 H CA 2.565 58.678 56.048 0.108 0.000 1.278 217 H CB -0.781 29.098 29.762 0.194 0.000 1.365 217 H HN 0.457 nan 8.280 nan 0.000 0.489 218 G N -0.151 108.654 108.800 0.008 0.000 2.469 218 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.219 218 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.219 218 G C 1.874 176.717 174.900 -0.095 0.000 1.150 218 G CA 1.141 46.166 45.100 -0.126 0.000 0.763 218 G HN 0.645 nan 8.290 nan 0.000 0.561 219 A N 0.842 123.638 122.820 -0.040 0.000 1.845 219 A HA -0.042 4.274 4.320 -0.007 0.000 0.215 219 A C 2.611 180.172 177.584 -0.038 0.000 1.195 219 A CA 2.773 54.801 52.037 -0.014 0.000 0.616 219 A CB -1.294 17.739 19.000 0.055 0.000 0.832 219 A HN 0.647 nan 8.150 nan 0.000 0.443 220 T N -2.870 111.673 114.554 -0.019 0.000 3.155 220 T HA 0.048 4.394 4.350 -0.007 0.000 0.264 220 T C 1.228 175.867 174.700 -0.102 0.000 1.160 220 T CA 1.168 63.232 62.100 -0.059 0.000 1.075 220 T CB -0.200 68.668 68.868 -0.002 0.000 0.921 220 T HN 0.203 nan 8.240 nan 0.000 0.533 221 I N -0.600 119.897 120.570 -0.121 0.000 4.124 221 I HA 0.357 4.523 4.170 -0.007 0.000 0.311 221 I C 1.923 177.995 176.117 -0.074 0.000 1.259 221 I CA 0.034 61.266 61.300 -0.114 0.000 1.315 221 I CB -0.395 37.489 38.000 -0.194 0.000 1.223 221 I HN 0.267 nan 8.210 nan 0.000 0.441 222 L N 0.788 121.964 121.223 -0.077 0.000 2.313 222 L HA 0.036 4.372 4.340 -0.007 0.000 0.214 222 L C 2.320 179.147 176.870 -0.072 0.000 1.119 222 L CA 0.969 55.768 54.840 -0.068 0.000 0.809 222 L CB -0.342 41.678 42.059 -0.065 0.000 0.933 222 L HN 0.139 nan 8.230 nan 0.000 0.449 223 A N -1.413 121.359 122.820 -0.080 0.000 2.220 223 A HA 0.146 4.462 4.320 -0.007 0.000 0.211 223 A C 1.834 179.379 177.584 -0.065 0.000 1.176 223 A CA 0.400 52.380 52.037 -0.095 0.000 0.834 223 A CB 0.161 19.083 19.000 -0.130 0.000 0.868 223 A HN 0.166 nan 8.150 nan 0.000 0.488 224 V N -0.500 119.398 119.914 -0.027 0.000 3.605 224 V HA -0.002 4.114 4.120 -0.007 0.000 0.284 224 V C 1.797 177.950 176.094 0.099 0.000 1.386 224 V CA 1.027 63.377 62.300 0.082 0.000 1.053 224 V CB 0.328 32.175 31.823 0.040 0.000 0.857 224 V HN 0.439 nan 8.190 nan 0.000 0.436 225 S N 0.926 116.624 115.700 -0.002 0.000 2.571 225 S HA -0.143 4.323 4.470 -0.007 0.000 0.245 225 S C 1.983 176.536 174.600 -0.078 0.000 0.976 225 S CA 0.946 59.131 58.200 -0.026 0.000 0.954 225 S CB -0.320 62.852 63.200 -0.047 0.000 0.756 225 S HN 0.622 nan 8.310 nan 0.000 0.535 226 R N 0.436 120.839 120.500 -0.161 0.000 2.073 226 R HA 0.006 4.342 4.340 -0.007 0.000 0.229 226 R C 0.746 176.774 176.300 -0.454 0.000 1.120 226 R CA 1.077 56.938 56.100 -0.398 0.000 0.967 226 R CB -0.471 29.425 30.300 -0.673 0.000 0.862 226 R HN 0.484 nan 8.270 nan 0.000 0.436 227 F N 0.561 120.483 119.950 -0.047 0.000 2.639 227 F HA 0.378 4.900 4.527 -0.007 0.000 0.300 227 F C 0.925 176.705 175.800 -0.033 0.000 1.109 227 F CA -0.128 57.849 58.000 -0.039 0.000 1.335 227 F CB 0.229 39.203 39.000 -0.042 0.000 1.014 227 F HN 0.139 nan 8.300 nan 0.000 0.537 228 G N 1.097 109.945 108.800 0.081 0.000 2.370 228 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.295 228 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.295 228 G C 1.203 176.142 174.900 0.066 0.000 1.045 228 G CA 0.107 45.236 45.100 0.048 0.000 1.199 228 G HN 0.726 nan 8.290 nan 0.000 0.513 229 G N -0.201 108.640 108.800 0.069 0.000 2.586 229 G HA2 0.236 4.192 3.960 -0.007 0.000 0.215 229 G HA3 0.236 4.192 3.960 -0.007 0.000 0.215 229 G C 0.952 175.872 174.900 0.034 0.000 1.128 229 G CA 1.275 46.406 45.100 0.052 0.000 0.774 229 G HN 0.996 nan 8.290 nan 0.000 0.543 230 E N -0.042 120.177 120.200 0.031 0.000 4.569 230 E HA 0.212 4.558 4.350 -0.007 0.000 0.455 230 E C 0.604 177.227 176.600 0.040 0.000 1.200 230 E CA -0.567 55.855 56.400 0.037 0.000 2.838 230 E CB -0.218 29.496 29.700 0.022 0.000 1.844 230 E HN 0.206 nan 8.360 nan 0.000 0.714 231 R N 0.644 121.164 120.500 0.033 0.000 3.121 231 R HA -0.286 4.050 4.340 -0.007 0.000 0.233 231 R C 0.794 177.107 176.300 0.023 0.000 0.884 231 R CA 1.289 57.403 56.100 0.022 0.000 0.600 231 R CB -1.910 28.400 30.300 0.017 0.000 1.023 231 R HN 0.701 nan 8.270 nan 0.000 0.482 232 E N 0.173 120.392 120.200 0.031 0.000 2.130 232 E HA -0.270 4.076 4.350 -0.007 0.000 0.196 232 E C 1.666 178.270 176.600 0.007 0.000 0.998 232 E CA 1.446 57.868 56.400 0.037 0.000 0.806 232 E CB -0.203 29.530 29.700 0.056 0.000 0.738 232 E HN 0.454 nan 8.360 nan 0.000 0.459 233 L N 1.754 122.967 121.223 -0.017 0.000 2.079 233 L HA -0.160 4.176 4.340 -0.007 0.000 0.210 233 L C 2.259 179.127 176.870 -0.003 0.000 1.081 233 L CA 1.844 56.671 54.840 -0.022 0.000 0.752 233 L CB -0.638 41.404 42.059 -0.027 0.000 0.896 233 L HN 0.052 nan 8.230 nan 0.000 0.433 234 E N -0.699 119.504 120.200 0.004 0.000 2.107 234 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 234 E C 2.088 178.695 176.600 0.013 0.000 0.982 234 E CA 0.820 57.225 56.400 0.008 0.000 0.809 234 E CB 0.019 29.726 29.700 0.011 0.000 0.756 234 E HN 0.623 nan 8.360 nan 0.000 0.459 235 Q N -0.286 119.524 119.800 0.018 0.000 2.369 235 Q HA 0.003 4.339 4.340 -0.007 0.000 0.206 235 Q C 2.190 178.206 176.000 0.026 0.000 0.963 235 Q CA 0.345 56.161 55.803 0.021 0.000 0.894 235 Q CB 0.199 28.953 28.738 0.028 0.000 0.965 235 Q HN 0.306 nan 8.270 nan 0.000 0.475 236 I N 0.281 120.865 120.570 0.024 0.000 2.439 236 I HA -0.204 3.962 4.170 -0.007 0.000 0.251 236 I C 2.134 178.265 176.117 0.022 0.000 1.139 236 I CA 0.615 61.931 61.300 0.028 0.000 1.438 236 I CB -0.015 37.995 38.000 0.016 0.000 1.085 236 I HN 0.101 nan 8.210 nan 0.000 0.427 237 A N -0.550 122.279 122.820 0.015 0.000 1.831 237 A HA -0.104 4.212 4.320 -0.007 0.000 0.213 237 A C 0.649 178.241 177.584 0.013 0.000 1.223 237 A CA 1.158 53.203 52.037 0.012 0.000 0.604 237 A CB -0.253 18.752 19.000 0.008 0.000 0.878 237 A HN 0.321 nan 8.150 nan 0.000 0.450 238 D N -0.922 119.485 120.400 0.011 0.000 2.469 238 D HA 0.397 5.033 4.640 -0.007 0.000 0.251 238 D C -0.433 175.871 176.300 0.007 0.000 1.173 238 D CA -0.436 53.569 54.000 0.009 0.000 0.882 238 D CB 0.670 41.474 40.800 0.007 0.000 1.129 238 D HN 0.422 nan 8.370 nan 0.000 0.549 239 R N 1.834 122.337 120.500 0.006 0.000 2.449 239 R HA 0.536 4.872 4.340 -0.007 0.000 0.296 239 R C 0.406 176.697 176.300 -0.016 0.000 1.047 239 R CA -0.618 55.482 56.100 0.000 0.000 1.018 239 R CB 0.679 30.981 30.300 0.002 0.000 0.962 239 R HN 0.265 nan 8.270 nan 0.000 0.428 240 G N 0.144 108.930 108.800 -0.024 0.000 2.461 240 G HA2 0.138 4.094 3.960 -0.007 0.000 0.329 240 G HA3 0.138 4.094 3.960 -0.007 0.000 0.329 240 G C 0.554 175.392 174.900 -0.105 0.000 1.170 240 G CA -0.543 44.528 45.100 -0.048 0.000 0.935 240 G HN 0.671 nan 8.290 nan 0.000 0.492 241 T N -0.489 113.960 114.554 -0.175 0.000 2.977 241 T HA -0.068 4.278 4.350 -0.007 0.000 0.271 241 T C 2.437 176.914 174.700 -0.372 0.000 1.105 241 T CA 2.269 64.198 62.100 -0.285 0.000 1.116 241 T CB -0.370 68.263 68.868 -0.393 0.000 0.878 241 T HN 0.641 nan 8.240 nan 0.000 0.509 242 A N 0.901 123.533 122.820 -0.314 0.000 1.898 242 A HA 0.325 4.641 4.320 -0.007 0.000 0.216 242 A C 2.803 180.317 177.584 -0.116 0.000 1.181 242 A CA 1.738 53.657 52.037 -0.197 0.000 0.620 242 A CB -1.350 17.663 19.000 0.022 0.000 0.819 242 A HN 0.691 nan 8.150 nan 0.000 0.442 243 A N -0.289 122.482 122.820 -0.081 0.000 1.940 243 A HA -0.181 4.135 4.320 -0.007 0.000 0.219 243 A C 1.961 179.505 177.584 -0.067 0.000 1.176 243 A CA 1.730 53.742 52.037 -0.042 0.000 0.631 243 A CB -0.438 18.553 19.000 -0.016 0.000 0.814 243 A HN 0.654 nan 8.150 nan 0.000 0.446 244 E N -0.721 119.414 120.200 -0.108 0.000 2.008 244 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 244 E C 2.309 178.801 176.600 -0.179 0.000 0.986 244 E CA 0.662 56.986 56.400 -0.126 0.000 0.807 244 E CB -0.225 29.390 29.700 -0.140 0.000 0.766 244 E HN 0.475 nan 8.360 nan 0.000 0.450 245 R N 0.504 120.868 120.500 -0.226 0.000 2.159 245 R HA -0.273 4.063 4.340 -0.007 0.000 0.252 245 R C 2.316 178.473 176.300 -0.239 0.000 1.144 245 R CA 1.724 57.667 56.100 -0.262 0.000 0.961 245 R CB -0.473 29.658 30.300 -0.282 0.000 0.877 245 R HN 0.166 nan 8.270 nan 0.000 0.444 246 A N 0.676 123.389 122.820 -0.178 0.000 1.873 246 A HA -0.069 4.247 4.320 -0.007 0.000 0.215 246 A C 2.377 179.875 177.584 -0.144 0.000 1.186 246 A CA 1.524 53.470 52.037 -0.152 0.000 0.616 246 A CB -0.793 18.150 19.000 -0.094 0.000 0.823 246 A HN 0.436 nan 8.150 nan 0.000 0.442 247 A N -0.335 122.420 122.820 -0.108 0.000 1.869 247 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 247 A C 2.159 179.662 177.584 -0.137 0.000 1.203 247 A CA 2.001 53.992 52.037 -0.076 0.000 0.638 247 A CB -0.928 18.037 19.000 -0.059 0.000 0.831 247 A HN 0.568 nan 8.150 nan 0.000 0.450 248 L N -1.783 119.291 121.223 -0.248 0.000 2.079 248 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 248 L C 2.257 178.809 176.870 -0.530 0.000 1.081 248 L CA 1.808 56.359 54.840 -0.481 0.000 0.752 248 L CB -0.534 41.147 42.059 -0.631 0.000 0.896 248 L HN 0.497 nan 8.230 nan 0.000 0.433 249 F N -0.473 119.138 119.950 -0.566 0.000 2.026 249 F HA -0.269 4.254 4.527 -0.007 0.000 0.296 249 F C 1.928 177.535 175.800 -0.321 0.000 1.133 249 F CA 1.688 59.362 58.000 -0.542 0.000 1.188 249 F CB -1.254 37.315 39.000 -0.717 0.000 0.968 249 F HN 0.107 nan 8.300 nan 0.000 0.476 250 W N 0.539 121.612 121.300 -0.379 0.000 2.611 250 W HA -0.009 4.647 4.660 -0.007 0.000 0.251 250 W C 2.646 179.001 176.519 -0.273 0.000 1.265 250 W CA 0.538 57.590 57.345 -0.490 0.000 1.295 250 W CB -0.385 28.797 29.460 -0.463 0.000 1.129 250 W HN -0.012 nan 8.180 nan 0.000 0.630 251 R N -0.019 120.526 120.500 0.075 0.000 2.062 251 R HA -0.141 4.195 4.340 -0.007 0.000 0.229 251 R C 1.379 177.845 176.300 0.276 0.000 1.128 251 R CA 1.425 57.599 56.100 0.123 0.000 0.960 251 R CB -0.578 29.759 30.300 0.063 0.000 0.855 251 R HN 0.179 nan 8.270 nan 0.000 0.432 252 W N 0.343 121.688 121.300 0.076 0.000 3.180 252 W HA 0.143 4.800 4.660 -0.006 0.000 0.254 252 W C 1.225 177.784 176.519 0.066 0.000 1.318 252 W CA 0.209 57.598 57.345 0.073 0.000 1.608 252 W CB -0.160 29.352 29.460 0.086 0.000 1.124 252 W HN 0.149 nan 8.180 nan 0.000 0.694 253 T N -0.705 113.996 114.554 0.245 0.000 3.151 253 T HA 0.029 4.375 4.350 -0.007 0.000 0.239 253 T C 1.881 176.640 174.700 0.099 0.000 0.979 253 T CA 0.829 63.015 62.100 0.143 0.000 1.194 253 T CB -0.044 68.842 68.868 0.030 0.000 0.982 253 T HN -0.078 nan 8.240 nan 0.000 0.428 254 M N 0.354 119.995 119.600 0.068 0.000 2.447 254 M HA 0.479 4.955 4.480 -0.007 0.000 0.266 254 M C 1.928 178.312 176.300 0.139 0.000 1.120 254 M CA 1.199 56.517 55.300 0.030 0.000 1.166 254 M CB 0.294 32.813 32.600 -0.134 0.000 1.349 254 M HN 0.454 nan 8.290 nan 0.000 0.463 255 G N 1.406 110.315 108.800 0.181 0.000 2.318 255 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.172 255 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.172 255 G C -0.231 174.861 174.900 0.319 0.000 1.002 255 G CA -0.183 45.054 45.100 0.228 0.000 0.697 255 G HN 0.563 nan 8.290 nan 0.000 0.483 256 F N 1.037 121.007 119.950 0.034 0.000 2.608 256 F HA 0.770 5.293 4.527 -0.007 0.000 0.309 256 F C -1.100 174.707 175.800 0.012 0.000 1.103 256 F CA -1.481 56.534 58.000 0.025 0.000 0.954 256 F CB 1.015 40.018 39.000 0.006 0.000 1.267 256 F HN 0.172 nan 8.300 nan 0.000 0.444 257 N N 2.669 121.427 118.700 0.096 0.000 2.292 257 N HA 0.820 5.556 4.740 -0.007 0.000 0.303 257 N C -1.308 174.247 175.510 0.076 0.000 1.140 257 N CA -0.153 52.903 53.050 0.010 0.000 0.788 257 N CB 2.300 40.809 38.487 0.037 0.000 1.361 257 N HN 1.051 nan 8.380 nan 0.000 0.489 258 A N 0.763 123.607 122.820 0.039 0.000 3.936 258 A HA 0.754 5.070 4.320 -0.007 0.000 0.160 258 A C -0.103 177.551 177.584 0.117 0.000 1.286 258 A CA 0.219 52.327 52.037 0.118 0.000 1.236 258 A CB -0.134 18.926 19.000 0.100 0.000 1.604 258 A HN 0.936 nan 8.150 nan 0.000 0.674 259 T N -3.735 110.906 114.554 0.146 0.000 2.900 259 T HA 0.457 4.803 4.350 -0.007 0.000 0.303 259 T C 0.265 175.068 174.700 0.171 0.000 1.142 259 T CA -0.164 62.017 62.100 0.136 0.000 1.007 259 T CB 1.121 70.072 68.868 0.137 0.000 1.156 259 T HN 0.455 nan 8.240 nan 0.000 0.490 260 M N 1.224 120.916 119.600 0.155 0.000 2.822 260 M HA 0.010 4.486 4.480 -0.007 0.000 0.238 260 M C 1.515 177.996 176.300 0.302 0.000 1.026 260 M CA 1.332 56.760 55.300 0.213 0.000 1.074 260 M CB -0.406 32.281 32.600 0.145 0.000 1.445 260 M HN 0.876 nan 8.290 nan 0.000 0.561 261 E N -2.311 118.049 120.200 0.267 0.000 2.444 261 E HA 0.071 4.417 4.350 -0.007 0.000 0.209 261 E C 1.801 178.583 176.600 0.304 0.000 0.806 261 E CA 0.641 57.192 56.400 0.252 0.000 1.240 261 E CB -0.110 29.679 29.700 0.148 0.000 1.238 261 E HN 0.410 nan 8.360 nan 0.000 0.591 262 G N 1.970 110.959 108.800 0.314 0.000 2.402 262 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.216 262 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.216 262 G C 1.520 176.758 174.900 0.564 0.000 1.162 262 G CA 0.772 46.129 45.100 0.429 0.000 0.777 262 G HN 0.308 nan 8.290 nan 0.000 0.539 263 I N 0.415 121.203 120.570 0.363 0.000 2.113 263 I HA -0.311 3.855 4.170 -0.007 0.000 0.242 263 I C 2.591 178.799 176.117 0.151 0.000 1.064 263 I CA 2.000 63.418 61.300 0.196 0.000 1.320 263 I CB -0.081 37.973 38.000 0.090 0.000 1.028 263 I HN 0.295 nan 8.210 nan 0.000 0.406 264 H N -0.493 118.688 119.070 0.185 0.000 2.491 264 H HA -0.085 4.467 4.556 -0.007 0.000 0.290 264 H C 2.293 177.686 175.328 0.109 0.000 1.050 264 H CA 1.236 57.320 56.048 0.060 0.000 1.309 264 H CB -0.192 29.586 29.762 0.027 0.000 1.392 264 H HN 0.301 nan 8.280 nan 0.000 0.554 265 R N -0.400 120.300 120.500 0.334 0.000 2.062 265 R HA -0.115 4.221 4.340 -0.007 0.000 0.229 265 R C 1.317 177.941 176.300 0.540 0.000 1.128 265 R CA 1.198 57.514 56.100 0.361 0.000 0.960 265 R CB -0.164 30.350 30.300 0.356 0.000 0.855 265 R HN 0.327 nan 8.270 nan 0.000 0.432 266 W N 0.546 122.017 121.300 0.284 0.000 2.364 266 W HA -0.091 4.565 4.660 -0.006 0.000 0.281 266 W C 2.120 178.771 176.519 0.221 0.000 1.219 266 W CA 1.157 58.642 57.345 0.233 0.000 1.220 266 W CB -0.382 29.152 29.460 0.123 0.000 1.127 266 W HN 0.260 nan 8.180 nan 0.000 0.556 267 A N 0.845 123.870 122.820 0.341 0.000 1.822 267 A HA -0.185 4.131 4.320 -0.007 0.000 0.214 267 A C 1.998 179.661 177.584 0.131 0.000 1.245 267 A CA 1.576 53.698 52.037 0.141 0.000 0.608 267 A CB -1.407 17.573 19.000 -0.033 0.000 0.896 267 A HN 0.256 nan 8.150 nan 0.000 0.457 268 I N -1.603 118.997 120.570 0.050 0.000 2.141 268 I HA -0.405 3.761 4.170 -0.007 0.000 0.243 268 I C 2.371 178.502 176.117 0.023 0.000 1.035 268 I CA 2.637 63.909 61.300 -0.048 0.000 1.302 268 I CB -0.442 37.434 38.000 -0.207 0.000 1.006 268 I HN 0.676 nan 8.210 nan 0.000 0.413 269 W N 0.357 121.676 121.300 0.032 0.000 2.317 269 W HA -0.301 4.356 4.660 -0.003 0.000 0.318 269 W C 2.904 179.432 176.519 0.014 0.000 1.227 269 W CA 1.209 58.561 57.345 0.011 0.000 1.269 269 W CB -0.312 29.147 29.460 -0.001 0.000 1.155 269 W HN 0.176 nan 8.180 nan 0.000 0.484 270 M N -0.240 119.580 119.600 0.367 0.000 2.066 270 M HA -0.221 4.255 4.480 -0.007 0.000 0.259 270 M C 2.435 178.831 176.300 0.161 0.000 1.074 270 M CA 2.063 57.552 55.300 0.315 0.000 1.114 270 M CB -1.596 31.193 32.600 0.315 0.000 1.306 270 M HN 0.116 nan 8.290 nan 0.000 0.411 271 A N -0.311 122.570 122.820 0.102 0.000 1.927 271 A HA -0.152 4.164 4.320 -0.007 0.000 0.220 271 A C 2.301 179.872 177.584 -0.023 0.000 1.185 271 A CA 2.119 54.173 52.037 0.029 0.000 0.639 271 A CB -1.090 17.904 19.000 -0.009 0.000 0.820 271 A HN 0.356 nan 8.150 nan 0.000 0.451 272 V N -0.076 119.823 119.914 -0.025 0.000 2.239 272 V HA -0.208 3.908 4.120 -0.007 0.000 0.242 272 V C 2.440 178.437 176.094 -0.162 0.000 1.038 272 V CA 1.821 64.082 62.300 -0.066 0.000 1.002 272 V CB -0.686 31.111 31.823 -0.042 0.000 0.641 272 V HN 0.605 nan 8.190 nan 0.000 0.449 273 L N -0.283 120.787 121.223 -0.255 0.000 2.456 273 L HA -0.206 4.130 4.340 -0.007 0.000 0.225 273 L C 2.128 178.488 176.870 -0.849 0.000 1.142 273 L CA 0.633 55.082 54.840 -0.652 0.000 0.796 273 L CB -0.852 40.508 42.059 -1.165 0.000 0.920 273 L HN 0.222 nan 8.230 nan 0.000 0.446 274 V N 0.283 119.907 119.914 -0.484 0.000 2.271 274 V HA -0.348 3.768 4.120 -0.007 0.000 0.221 274 V C 2.571 178.614 176.094 -0.085 0.000 0.991 274 V CA 2.601 64.786 62.300 -0.193 0.000 1.008 274 V CB -0.832 30.962 31.823 -0.047 0.000 0.653 274 V HN 0.644 nan 8.190 nan 0.000 0.473 275 T N -1.038 113.498 114.554 -0.030 0.000 2.822 275 T HA -0.217 4.129 4.350 -0.007 0.000 0.270 275 T C 1.897 176.662 174.700 0.107 0.000 1.064 275 T CA 1.617 63.738 62.100 0.034 0.000 1.131 275 T CB -0.543 68.344 68.868 0.031 0.000 0.858 275 T HN 0.262 nan 8.240 nan 0.000 0.483 276 L N 1.068 122.311 121.223 0.034 0.000 1.978 276 L HA -0.197 4.139 4.340 -0.007 0.000 0.218 276 L C 3.005 179.958 176.870 0.139 0.000 1.075 276 L CA 2.444 57.306 54.840 0.037 0.000 0.767 276 L CB -1.319 40.666 42.059 -0.124 0.000 0.890 276 L HN 0.392 nan 8.230 nan 0.000 0.434 277 T N -0.890 113.716 114.554 0.087 0.000 2.833 277 T HA -0.115 4.231 4.350 -0.007 0.000 0.269 277 T C 1.629 176.469 174.700 0.233 0.000 1.054 277 T CA 1.110 63.342 62.100 0.219 0.000 1.135 277 T CB -0.526 68.509 68.868 0.279 0.000 0.869 277 T HN 0.582 nan 8.240 nan 0.000 0.466 278 G N 0.623 109.527 108.800 0.173 0.000 2.471 278 G HA2 0.055 4.011 3.960 -0.007 0.000 0.219 278 G HA3 0.055 4.011 3.960 -0.007 0.000 0.219 278 G C 1.541 176.473 174.900 0.052 0.000 1.125 278 G CA 0.773 45.950 45.100 0.128 0.000 0.775 278 G HN 0.570 nan 8.290 nan 0.000 0.548 279 G N 0.619 109.479 108.800 0.100 0.000 2.459 279 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.213 279 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.213 279 G C 1.578 176.471 174.900 -0.012 0.000 1.155 279 G CA 0.246 45.286 45.100 -0.101 0.000 0.811 279 G HN 0.253 nan 8.290 nan 0.000 0.534 280 I N 2.104 122.742 120.570 0.114 0.000 2.286 280 I HA -0.072 4.094 4.170 -0.007 0.000 0.248 280 I C 2.880 178.579 176.117 -0.696 0.000 1.115 280 I CA 1.430 62.632 61.300 -0.164 0.000 1.392 280 I CB -1.200 36.718 38.000 -0.136 0.000 1.065 280 I HN 0.226 nan 8.210 nan 0.000 0.418 281 G N 0.182 108.528 108.800 -0.757 0.000 2.534 281 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.217 281 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.217 281 G C 1.568 176.409 174.900 -0.099 0.000 1.128 281 G CA 0.140 44.870 45.100 -0.616 0.000 0.784 281 G HN 0.202 nan 8.290 nan 0.000 0.542 282 I N 0.154 120.672 120.570 -0.088 0.000 2.685 282 I HA 0.153 4.319 4.170 -0.007 0.000 0.251 282 I C 2.583 178.693 176.117 -0.012 0.000 1.102 282 I CA 0.348 61.659 61.300 0.019 0.000 1.442 282 I CB -1.032 36.935 38.000 -0.055 0.000 1.194 282 I HN 0.082 nan 8.210 nan 0.000 0.448 283 L N 0.665 121.819 121.223 -0.116 0.000 2.357 283 L HA -0.204 4.132 4.340 -0.007 0.000 0.220 283 L C 2.162 179.017 176.870 -0.025 0.000 1.123 283 L CA 1.165 55.951 54.840 -0.090 0.000 0.782 283 L CB -0.249 41.756 42.059 -0.090 0.000 0.910 283 L HN 0.275 nan 8.230 nan 0.000 0.442 284 L N -2.206 119.011 121.223 -0.009 0.000 2.609 284 L HA 0.110 4.446 4.340 -0.007 0.000 0.230 284 L C 1.208 178.165 176.870 0.145 0.000 1.087 284 L CA -0.058 54.813 54.840 0.051 0.000 0.874 284 L CB 0.252 42.322 42.059 0.019 0.000 1.114 284 L HN 0.061 nan 8.230 nan 0.000 0.488 285 S N 0.322 116.189 115.700 0.277 0.000 2.416 285 S HA 0.461 4.927 4.470 -0.007 0.000 0.287 285 S C 0.991 175.762 174.600 0.286 0.000 1.139 285 S CA 0.438 58.869 58.200 0.385 0.000 1.058 285 S CB 0.632 64.195 63.200 0.605 0.000 0.967 285 S HN 0.565 nan 8.310 nan 0.000 0.495 286 G N 3.841 112.715 108.800 0.123 0.000 2.232 286 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.226 286 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.226 286 G C 0.692 175.588 174.900 -0.007 0.000 0.996 286 G CA 0.352 45.492 45.100 0.067 0.000 0.626 286 G HN 0.826 nan 8.290 nan 0.000 0.509 287 T N -0.321 114.229 114.554 -0.005 0.000 2.990 287 T HA 0.383 4.729 4.350 -0.007 0.000 0.250 287 T C 1.752 176.431 174.700 -0.034 0.000 1.041 287 T CA 1.636 63.728 62.100 -0.014 0.000 1.010 287 T CB 0.770 69.639 68.868 0.002 0.000 1.003 287 T HN 1.398 nan 8.240 nan 0.000 0.499 288 V N -2.064 117.806 119.914 -0.074 0.000 3.432 288 V HA 0.542 4.658 4.120 -0.007 0.000 0.290 288 V C -0.668 175.304 176.094 -0.203 0.000 1.591 288 V CA -0.552 61.698 62.300 -0.084 0.000 1.069 288 V CB 0.393 32.208 31.823 -0.012 0.000 0.892 288 V HN 0.093 nan 8.190 nan 0.000 0.436 289 V N -0.325 119.378 119.914 -0.352 0.000 2.823 289 V HA 0.532 4.648 4.120 -0.007 0.000 0.296 289 V C -0.389 175.368 176.094 -0.562 0.000 1.250 289 V CA -0.115 61.841 62.300 -0.574 0.000 0.939 289 V CB 1.501 32.560 31.823 -1.272 0.000 1.062 289 V HN 0.161 nan 8.190 nan 0.000 0.433 290 D N 1.466 121.605 120.400 -0.436 0.000 2.388 290 D HA 0.131 4.767 4.640 -0.007 0.000 0.208 290 D C 0.535 176.558 176.300 -0.461 0.000 1.035 290 D CA 0.726 54.439 54.000 -0.479 0.000 0.875 290 D CB 0.457 41.066 40.800 -0.318 0.000 0.984 290 D HN 0.483 nan 8.370 nan 0.000 0.508 291 N N -0.426 118.068 118.700 -0.343 0.000 2.410 291 N HA 0.080 4.816 4.740 -0.007 0.000 0.287 291 N C -0.480 174.963 175.510 -0.111 0.000 1.044 291 N CA -0.357 52.603 53.050 -0.151 0.000 0.881 291 N CB 0.973 39.439 38.487 -0.035 0.000 1.405 291 N HN -0.001 nan 8.380 nan 0.000 0.490 292 W N 1.809 123.153 121.300 0.073 0.000 2.525 292 W HA -0.000 4.655 4.660 -0.008 0.000 0.288 292 W C 1.967 178.585 176.519 0.165 0.000 1.200 292 W CA 0.132 57.536 57.345 0.099 0.000 1.349 292 W CB -0.290 29.221 29.460 0.085 0.000 1.102 292 W HN 0.701 nan 8.180 nan 0.000 0.558 293 Y N 1.351 121.772 120.300 0.201 0.000 2.139 293 Y HA -0.381 4.165 4.550 -0.007 0.000 0.282 293 Y C 2.036 177.932 175.900 -0.007 0.000 1.179 293 Y CA 2.350 60.387 58.100 -0.105 0.000 1.161 293 Y CB -1.008 37.347 38.460 -0.175 0.000 0.970 293 Y HN -0.198 nan 8.280 nan 0.000 0.511 294 V N -0.237 119.683 119.914 0.009 0.000 2.250 294 V HA -0.380 3.735 4.120 -0.007 0.000 0.250 294 V C 2.153 178.235 176.094 -0.020 0.000 1.060 294 V CA 2.256 64.513 62.300 -0.071 0.000 1.030 294 V CB -1.298 30.586 31.823 0.101 0.000 0.643 294 V HN 0.702 nan 8.190 nan 0.000 0.445 295 W N 0.845 122.134 121.300 -0.017 0.000 2.289 295 W HA -0.247 4.410 4.660 -0.006 0.000 0.331 295 W C 2.517 179.093 176.519 0.094 0.000 1.283 295 W CA 2.873 60.286 57.345 0.113 0.000 1.252 295 W CB -1.227 28.372 29.460 0.231 0.000 1.153 295 W HN 0.302 nan 8.180 nan 0.000 0.467 296 G N -1.050 107.923 108.800 0.289 0.000 2.553 296 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.218 296 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.218 296 G C 1.294 176.157 174.900 -0.062 0.000 1.195 296 G CA 1.283 46.464 45.100 0.133 0.000 0.779 296 G HN 0.373 nan 8.290 nan 0.000 0.577 297 Q N -0.183 119.430 119.800 -0.312 0.000 2.322 297 Q HA 0.162 4.498 4.340 -0.007 0.000 0.203 297 Q C 1.667 177.545 176.000 -0.204 0.000 0.923 297 Q CA 0.073 55.694 55.803 -0.303 0.000 0.949 297 Q CB 0.046 28.463 28.738 -0.536 0.000 1.039 297 Q HN 0.475 nan 8.270 nan 0.000 0.496 298 N N -1.539 117.078 118.700 -0.138 0.000 2.254 298 N HA 0.036 4.772 4.740 -0.007 0.000 0.190 298 N C 0.579 175.906 175.510 -0.305 0.000 1.107 298 N CA 0.504 53.464 53.050 -0.150 0.000 0.869 298 N CB 0.466 38.910 38.487 -0.072 0.000 0.983 298 N HN 0.290 nan 8.380 nan 0.000 0.487 299 H N -3.262 115.681 119.070 -0.211 0.000 2.143 299 H HA 0.392 4.944 4.556 -0.006 0.000 0.238 299 H C 0.778 176.028 175.328 -0.130 0.000 0.914 299 H CA 0.951 56.874 56.048 -0.208 0.000 1.154 299 H CB 1.137 30.711 29.762 -0.313 0.000 1.359 299 H HN 0.232 nan 8.280 nan 0.000 0.493 300 G N 0.801 109.616 108.800 0.024 0.000 4.142 300 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.200 300 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.200 300 G C 0.281 175.196 174.900 0.025 0.000 0.811 300 G CA 0.015 45.118 45.100 0.005 0.000 0.855 300 G HN 0.166 nan 8.290 nan 0.000 0.455 301 M N 0.442 120.075 119.600 0.055 0.000 2.209 301 M HA 0.819 5.295 4.480 -0.007 0.000 0.355 301 M C -0.298 176.091 176.300 0.148 0.000 1.171 301 M CA -0.439 54.921 55.300 0.100 0.000 1.069 301 M CB 1.587 34.257 32.600 0.117 0.000 1.622 301 M HN 1.038 nan 8.290 nan 0.000 0.459 302 A N 2.877 125.804 122.820 0.177 0.000 2.567 302 A HA 0.649 4.965 4.320 -0.007 0.000 0.301 302 A C -2.915 174.780 177.584 0.186 0.000 0.940 302 A CA -1.037 51.164 52.037 0.272 0.000 0.637 302 A CB -0.384 18.677 19.000 0.102 0.000 1.332 302 A HN 0.834 nan 8.150 nan 0.000 0.427 303 P HA 0.000 nan 4.420 nan 0.000 0.216 303 P CA 0.000 63.179 63.100 0.131 0.000 0.800 303 P CB 0.000 31.774 31.700 0.124 0.000 0.726