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 1fr6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAKTEQQIAD IVNRTITPLM QEQAIPGMAV AIIYQGKPYY FTWGKADIAN DATA SEQUENCE NRPVTQQTLF ELGSVSKTFN GVLGGDAIAR GEIKLSDPVT QYWPELTGKQ DATA SEQUENCE WQGISLLHLA TYTAGGLPLQ VPDDVTDKAA LLRFYQNWQP QWAPGAKRLY DATA SEQUENCE ANSSIGLFGA LAVKPSGMSY EEAMSKRVLH PLKLAHTWIT VPQSEQKDYA DATA SEQUENCE WGYREGKPVH VSPGQLDAEA YGVKSSVIDM TRWVQANMDA SQVQEKTLQQ DATA SEQUENCE GIELAQSRYW RIGDMYQGLG WEMLNWPVKA DSIISGSDSK VALAALPAVE DATA SEQUENCE VNPPAPAVKA SWVHKTGSTG GFGSYVAFVP EKNLGIVMLA NKSYPNPVRV DATA SEQUENCE EAAWRILEKL Q 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 0.000 177.677 177.584 0.154 0.000 1.274 1 A CA 0.000 52.126 52.037 0.149 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 A N 0.339 123.276 122.820 0.195 0.000 1.897 2 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 2 A C 1.031 178.674 177.584 0.100 0.000 1.181 2 A CA 1.058 53.176 52.037 0.135 0.000 0.620 2 A CB -0.108 18.976 19.000 0.139 0.000 0.821 2 A HN 0.218 nan 8.150 nan 0.000 0.443 3 K N 1.810 122.280 120.400 0.117 0.000 2.211 3 K HA 0.353 4.673 4.320 -0.000 0.000 0.275 3 K C -0.121 176.460 176.600 -0.032 0.000 1.024 3 K CA -0.063 56.174 56.287 -0.083 0.000 0.887 3 K CB 0.998 33.275 32.500 -0.372 0.000 1.084 3 K HN 0.474 nan 8.250 nan 0.000 0.463 4 T N -1.761 112.771 114.554 -0.036 0.000 2.874 4 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 4 T C 1.365 176.015 174.700 -0.083 0.000 0.994 4 T CA -0.664 61.435 62.100 -0.002 0.000 1.015 4 T CB 1.345 70.219 68.868 0.010 0.000 1.028 4 T HN 0.621 nan 8.240 nan 0.000 0.523 5 E N 0.115 120.294 120.200 -0.036 0.000 2.114 5 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 5 E C 2.100 178.637 176.600 -0.105 0.000 1.008 5 E CA 1.707 58.041 56.400 -0.111 0.000 0.810 5 E CB -0.101 29.647 29.700 0.081 0.000 0.739 5 E HN 0.818 nan 8.360 nan 0.000 0.456 6 Q N -0.336 119.440 119.800 -0.039 0.000 2.224 6 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 6 Q C 1.831 177.804 176.000 -0.045 0.000 0.970 6 Q CA 1.220 57.013 55.803 -0.017 0.000 0.865 6 Q CB 0.150 28.889 28.738 0.001 0.000 0.922 6 Q HN 0.440 nan 8.270 nan 0.000 0.445 7 Q N -0.407 119.340 119.800 -0.089 0.000 2.331 7 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 7 Q C 1.847 177.751 176.000 -0.160 0.000 0.944 7 Q CA 0.494 56.234 55.803 -0.106 0.000 0.892 7 Q CB 0.346 29.020 28.738 -0.106 0.000 0.983 7 Q HN 0.453 nan 8.270 nan 0.000 0.482 8 I N 0.578 121.015 120.570 -0.222 0.000 2.500 8 I HA -0.142 4.028 4.170 -0.000 0.000 0.252 8 I C 2.324 178.320 176.117 -0.201 0.000 1.142 8 I CA 0.596 61.728 61.300 -0.280 0.000 1.451 8 I CB -0.213 37.491 38.000 -0.493 0.000 1.093 8 I HN 0.111 nan 8.210 nan 0.000 0.430 9 A N 0.661 123.450 122.820 -0.053 0.000 1.841 9 A HA -0.223 4.097 4.320 -0.000 0.000 0.214 9 A C 2.075 179.631 177.584 -0.047 0.000 1.195 9 A CA 1.777 53.852 52.037 0.063 0.000 0.611 9 A CB -0.692 18.424 19.000 0.194 0.000 0.835 9 A HN 0.310 nan 8.150 nan 0.000 0.443 10 D N -0.045 120.337 120.400 -0.030 0.000 2.106 10 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 10 D C 1.964 178.230 176.300 -0.058 0.000 0.997 10 D CA 1.759 55.742 54.000 -0.027 0.000 0.834 10 D CB -0.259 40.526 40.800 -0.024 0.000 0.956 10 D HN 0.491 nan 8.370 nan 0.000 0.448 11 I N 0.828 121.339 120.570 -0.099 0.000 2.208 11 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 11 I C 2.528 178.571 176.117 -0.125 0.000 1.097 11 I CA 0.746 61.982 61.300 -0.108 0.000 1.363 11 I CB -0.202 37.719 38.000 -0.132 0.000 1.051 11 I HN -0.094 nan 8.210 nan 0.000 0.413 12 V N 0.748 120.536 119.914 -0.210 0.000 2.548 12 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 12 V C 2.125 178.157 176.094 -0.103 0.000 1.055 12 V CA 1.519 63.665 62.300 -0.256 0.000 1.065 12 V CB -0.750 30.675 31.823 -0.664 0.000 0.681 12 V HN 0.441 nan 8.190 nan 0.000 0.462 13 N N 0.377 119.058 118.700 -0.031 0.000 2.171 13 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 13 N C 1.990 177.512 175.510 0.020 0.000 1.021 13 N CA 1.022 54.142 53.050 0.117 0.000 0.854 13 N CB -0.154 38.436 38.487 0.173 0.000 0.994 13 N HN 0.439 nan 8.380 nan 0.000 0.426 14 R N 0.179 120.671 120.500 -0.013 0.000 2.189 14 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 14 R C 1.620 177.890 176.300 -0.050 0.000 1.092 14 R CA 1.023 57.107 56.100 -0.026 0.000 0.989 14 R CB -0.127 30.159 30.300 -0.023 0.000 0.876 14 R HN 0.266 nan 8.270 nan 0.000 0.457 15 T N 0.993 115.505 114.554 -0.069 0.000 2.866 15 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 15 T C 1.934 176.553 174.700 -0.136 0.000 1.033 15 T CA 0.360 62.416 62.100 -0.074 0.000 1.145 15 T CB 0.080 68.918 68.868 -0.050 0.000 0.866 15 T HN -0.019 nan 8.240 nan 0.000 0.434 16 I N 2.016 122.452 120.570 -0.223 0.000 2.142 16 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 16 I C 2.660 178.513 176.117 -0.439 0.000 1.078 16 I CA 1.500 62.534 61.300 -0.443 0.000 1.343 16 I CB -1.794 35.714 38.000 -0.821 0.000 1.046 16 I HN 0.253 nan 8.210 nan 0.000 0.405 17 T N 2.181 116.531 114.554 -0.341 0.000 2.536 17 T HA -0.165 4.184 4.350 -0.000 0.000 0.263 17 T C -0.160 174.439 174.700 -0.169 0.000 1.115 17 T CA 2.504 64.473 62.100 -0.219 0.000 1.180 17 T CB -1.488 67.335 68.868 -0.074 0.000 0.864 17 T HN 0.198 nan 8.240 nan 0.000 0.419 18 P HA -0.108 nan 4.420 nan 0.000 0.217 18 P C 1.697 178.927 177.300 -0.117 0.000 1.162 18 P CA 0.855 63.899 63.100 -0.092 0.000 0.901 18 P CB -0.277 31.384 31.700 -0.067 0.000 0.793 19 L N -1.612 119.523 121.223 -0.147 0.000 2.012 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 19 L C 2.351 179.085 176.870 -0.227 0.000 1.073 19 L CA 2.035 56.772 54.840 -0.172 0.000 0.748 19 L CB -1.263 40.689 42.059 -0.178 0.000 0.891 19 L HN -0.102 nan 8.230 nan 0.000 0.431 20 M N -1.063 118.384 119.600 -0.256 0.000 2.065 20 M HA -0.263 4.216 4.480 -0.000 0.000 0.259 20 M C 2.321 178.517 176.300 -0.174 0.000 1.069 20 M CA 2.226 57.382 55.300 -0.241 0.000 1.110 20 M CB -0.547 31.911 32.600 -0.236 0.000 1.328 20 M HN 0.437 nan 8.290 nan 0.000 0.405 21 Q N 0.938 120.654 119.800 -0.139 0.000 1.978 21 Q HA -0.319 4.021 4.340 -0.000 0.000 0.211 21 Q C 1.815 177.761 176.000 -0.090 0.000 1.013 21 Q CA 2.626 58.371 55.803 -0.096 0.000 0.869 21 Q CB -0.249 28.442 28.738 -0.078 0.000 0.953 21 Q HN 0.396 nan 8.270 nan 0.000 0.415 22 E N -0.715 119.431 120.200 -0.091 0.000 2.070 22 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 22 E C 1.878 178.431 176.600 -0.079 0.000 1.004 22 E CA 1.871 58.227 56.400 -0.074 0.000 0.805 22 E CB 0.017 29.675 29.700 -0.069 0.000 0.744 22 E HN 0.407 nan 8.360 nan 0.000 0.451 23 Q N -1.138 118.587 119.800 -0.125 0.000 2.392 23 Q HA 0.269 4.609 4.340 -0.000 0.000 0.203 23 Q C 0.130 176.054 176.000 -0.126 0.000 0.917 23 Q CA 0.677 56.395 55.803 -0.143 0.000 0.939 23 Q CB 0.849 29.401 28.738 -0.312 0.000 1.063 23 Q HN 0.358 nan 8.270 nan 0.000 0.516 24 A N 1.102 123.851 122.820 -0.119 0.000 2.734 24 A HA -0.194 4.126 4.320 -0.000 0.000 0.296 24 A C -0.100 177.419 177.584 -0.108 0.000 1.474 24 A CA 0.312 52.291 52.037 -0.096 0.000 0.735 24 A CB -2.378 16.586 19.000 -0.060 0.000 1.062 24 A HN 0.322 nan 8.150 nan 0.000 0.463 25 I N -0.161 120.323 120.570 -0.142 0.000 2.304 25 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 25 I C -0.882 175.188 176.117 -0.077 0.000 1.018 25 I CA -2.320 58.912 61.300 -0.114 0.000 1.260 25 I CB 1.354 39.242 38.000 -0.188 0.000 1.390 25 I HN 0.098 nan 8.210 nan 0.000 0.475 26 P HA -0.074 nan 4.420 nan 0.000 0.214 26 P C 0.483 177.801 177.300 0.030 0.000 1.163 26 P CA 0.765 63.799 63.100 -0.110 0.000 0.883 26 P CB 0.213 31.719 31.700 -0.322 0.000 0.788 27 G N -1.453 107.432 108.800 0.142 0.000 2.638 27 G HA2 0.665 4.625 3.960 -0.000 0.000 0.302 27 G HA3 0.665 4.625 3.960 -0.000 0.000 0.302 27 G C -1.735 173.427 174.900 0.436 0.000 1.365 27 G CA -0.391 44.888 45.100 0.299 0.000 0.987 27 G HN 0.093 nan 8.290 nan 0.000 0.495 28 M N 1.587 121.489 119.600 0.504 0.000 2.531 28 M HA 0.816 5.296 4.480 -0.000 0.000 0.286 28 M C -1.383 175.307 176.300 0.650 0.000 1.232 28 M CA -0.555 55.032 55.300 0.479 0.000 0.877 28 M CB 2.506 35.233 32.600 0.212 0.000 1.726 28 M HN 1.105 nan 8.290 nan 0.000 0.463 29 A N 3.182 126.251 122.820 0.415 0.000 2.466 29 A HA 0.713 5.033 4.320 -0.000 0.000 0.284 29 A C -1.960 175.821 177.584 0.329 0.000 1.049 29 A CA -0.587 51.670 52.037 0.368 0.000 0.760 29 A CB 1.353 20.497 19.000 0.240 0.000 1.274 29 A HN 0.646 nan 8.150 nan 0.000 0.412 30 V N 1.483 121.716 119.914 0.532 0.000 2.540 30 V HA 0.822 4.942 4.120 -0.000 0.000 0.302 30 V C 0.226 176.630 176.094 0.515 0.000 1.035 30 V CA -0.125 62.477 62.300 0.502 0.000 0.873 30 V CB 1.756 33.960 31.823 0.635 0.000 0.992 30 V HN 1.430 nan 8.190 nan 0.000 0.428 31 A N 6.094 129.145 122.820 0.386 0.000 2.335 31 A HA 0.834 5.154 4.320 -0.000 0.000 0.304 31 A C -0.906 176.836 177.584 0.264 0.000 1.118 31 A CA -0.472 51.752 52.037 0.312 0.000 0.757 31 A CB 0.806 19.954 19.000 0.247 0.000 1.188 31 A HN 0.599 nan 8.150 nan 0.000 0.460 32 I N 2.656 123.412 120.570 0.310 0.000 2.437 32 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 32 I C -0.433 175.821 176.117 0.228 0.000 0.984 32 I CA -0.531 60.935 61.300 0.277 0.000 1.214 32 I CB 1.551 39.744 38.000 0.322 0.000 1.365 32 I HN 0.523 nan 8.210 nan 0.000 0.469 33 I N 6.568 127.242 120.570 0.173 0.000 2.382 33 I HA 0.226 4.395 4.170 -0.000 0.000 0.286 33 I C -1.152 175.088 176.117 0.205 0.000 1.002 33 I CA -0.636 60.724 61.300 0.101 0.000 1.135 33 I CB 1.453 39.448 38.000 -0.008 0.000 1.288 33 I HN 0.356 nan 8.210 nan 0.000 0.448 34 Y N 6.223 126.586 120.300 0.105 0.000 2.363 34 Y HA 0.270 4.820 4.550 -0.000 0.000 0.325 34 Y C 0.025 175.961 175.900 0.061 0.000 0.984 34 Y CA -0.812 57.361 58.100 0.121 0.000 1.248 34 Y CB 0.898 39.501 38.460 0.238 0.000 1.116 34 Y HN 0.656 nan 8.280 nan 0.000 0.470 35 Q N 4.284 123.857 119.800 -0.378 0.000 2.475 35 Q HA -0.267 4.073 4.340 -0.000 0.000 0.280 35 Q C 1.034 176.920 176.000 -0.191 0.000 1.234 35 Q CA 1.187 56.782 55.803 -0.347 0.000 0.873 35 Q CB -1.911 26.564 28.738 -0.438 0.000 1.256 35 Q HN 1.425 nan 8.270 nan 0.000 0.475 36 G N -0.451 108.258 108.800 -0.153 0.000 2.284 36 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.230 36 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.230 36 G C 0.172 174.989 174.900 -0.137 0.000 1.021 36 G CA 0.323 45.340 45.100 -0.139 0.000 0.619 36 G HN 0.241 nan 8.290 nan 0.000 0.510 37 K N 2.756 123.070 120.400 -0.143 0.000 2.285 37 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 37 K C -2.267 174.099 176.600 -0.390 0.000 1.072 37 K CA -1.545 54.589 56.287 -0.255 0.000 0.913 37 K CB 1.627 33.974 32.500 -0.255 0.000 1.067 37 K HN 0.206 nan 8.250 nan 0.000 0.479 38 P HA 0.182 nan 4.420 nan 0.000 0.292 38 P C -1.428 175.300 177.300 -0.954 0.000 1.283 38 P CA -0.485 62.292 63.100 -0.538 0.000 0.835 38 P CB 0.775 32.243 31.700 -0.387 0.000 1.017 39 Y N 1.277 121.242 120.300 -0.559 0.000 2.391 39 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 39 Y C -0.060 175.326 175.900 -0.856 0.000 0.965 39 Y CA -0.442 57.298 58.100 -0.599 0.000 1.067 39 Y CB 1.720 40.086 38.460 -0.157 0.000 1.199 39 Y HN 0.286 nan 8.280 nan 0.000 0.450 40 Y N 2.764 122.869 120.300 -0.325 0.000 2.387 40 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 40 Y C -0.993 174.495 175.900 -0.687 0.000 1.067 40 Y CA -1.191 56.737 58.100 -0.287 0.000 1.114 40 Y CB 1.226 39.597 38.460 -0.147 0.000 1.208 40 Y HN 0.362 nan 8.280 nan 0.000 0.458 41 F N 0.493 120.485 119.950 0.070 0.000 2.561 41 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 41 F C -0.498 175.072 175.800 -0.384 0.000 1.126 41 F CA -1.013 56.807 58.000 -0.299 0.000 0.918 41 F CB 2.393 41.190 39.000 -0.338 0.000 1.199 41 F HN 0.383 nan 8.300 nan 0.000 0.444 42 T N -0.830 113.424 114.554 -0.500 0.000 2.971 42 T HA 0.622 4.972 4.350 -0.000 0.000 0.304 42 T C -1.541 172.984 174.700 -0.293 0.000 1.038 42 T CA -0.783 61.221 62.100 -0.161 0.000 1.007 42 T CB 1.238 70.141 68.868 0.059 0.000 1.055 42 T HN 0.644 nan 8.240 nan 0.000 0.451 43 W N 1.117 122.533 121.300 0.194 0.000 3.022 43 W HA 0.540 5.200 4.660 -0.000 0.000 0.335 43 W C 0.754 177.360 176.519 0.144 0.000 1.133 43 W CA -0.634 56.799 57.345 0.147 0.000 1.219 43 W CB 1.812 31.342 29.460 0.116 0.000 1.409 43 W HN 1.355 nan 8.180 nan 0.000 0.507 44 G N 2.266 111.271 108.800 0.342 0.000 2.525 44 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 44 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 44 G C -1.050 173.943 174.900 0.155 0.000 1.238 44 G CA -0.200 45.028 45.100 0.214 0.000 0.926 44 G HN 0.342 nan 8.290 nan 0.000 0.574 45 K N 0.114 120.577 120.400 0.105 0.000 2.207 45 K HA 0.847 5.167 4.320 -0.000 0.000 0.255 45 K C 1.057 177.719 176.600 0.104 0.000 0.941 45 K CA 0.204 56.538 56.287 0.078 0.000 0.825 45 K CB 1.549 34.056 32.500 0.011 0.000 1.119 45 K HN 1.050 nan 8.250 nan 0.000 0.430 46 A N 1.180 124.076 122.820 0.127 0.000 2.014 46 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 46 A C -0.179 177.579 177.584 0.290 0.000 1.188 46 A CA 0.876 52.999 52.037 0.143 0.000 0.731 46 A CB 0.112 19.157 19.000 0.074 0.000 0.858 46 A HN 0.594 nan 8.150 nan 0.000 0.464 47 D N -1.007 119.559 120.400 0.277 0.000 2.402 47 D HA 0.421 5.061 4.640 -0.000 0.000 0.252 47 D C 0.445 176.847 176.300 0.170 0.000 1.294 47 D CA -0.483 53.720 54.000 0.338 0.000 0.948 47 D CB 0.396 41.408 40.800 0.352 0.000 1.202 47 D HN 0.116 nan 8.370 nan 0.000 0.561 48 I N 2.358 123.007 120.570 0.132 0.000 2.202 48 I HA -0.142 4.027 4.170 -0.000 0.000 0.242 48 I C 2.413 178.527 176.117 -0.005 0.000 1.091 48 I CA 1.163 62.445 61.300 -0.030 0.000 1.368 48 I CB -0.151 37.721 38.000 -0.214 0.000 1.058 48 I HN 0.492 nan 8.210 nan 0.000 0.410 49 A N 1.326 124.150 122.820 0.007 0.000 1.841 49 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 49 A C 1.950 179.528 177.584 -0.010 0.000 1.199 49 A CA 2.442 54.463 52.037 -0.026 0.000 0.621 49 A CB -1.215 17.743 19.000 -0.069 0.000 0.835 49 A HN 0.506 nan 8.150 nan 0.000 0.445 50 N N 0.915 119.618 118.700 0.005 0.000 2.571 50 N HA -0.057 4.683 4.740 -0.000 0.000 0.189 50 N C -0.480 175.054 175.510 0.039 0.000 1.154 50 N CA 0.461 53.526 53.050 0.025 0.000 0.907 50 N CB -0.390 38.123 38.487 0.044 0.000 0.977 50 N HN 0.707 nan 8.380 nan 0.000 0.449 51 N N 1.113 119.836 118.700 0.038 0.000 2.700 51 N HA -0.265 4.475 4.740 -0.000 0.000 0.265 51 N C -1.261 174.280 175.510 0.052 0.000 0.975 51 N CA 0.447 53.519 53.050 0.038 0.000 0.800 51 N CB -1.062 37.437 38.487 0.020 0.000 0.908 51 N HN 0.381 nan 8.380 nan 0.000 0.551 52 R N 0.442 120.987 120.500 0.074 0.000 2.221 52 R HA 0.367 4.706 4.340 -0.000 0.000 0.327 52 R C -2.300 174.053 176.300 0.087 0.000 1.033 52 R CA -1.476 54.673 56.100 0.082 0.000 0.887 52 R CB 0.991 31.353 30.300 0.103 0.000 1.057 52 R HN 0.226 nan 8.270 nan 0.000 0.455 53 P HA 0.105 nan 4.420 nan 0.000 0.282 53 P C -0.172 177.192 177.300 0.105 0.000 1.249 53 P CA -0.567 62.587 63.100 0.091 0.000 0.806 53 P CB 0.890 32.636 31.700 0.078 0.000 0.984 54 V N 3.040 123.039 119.914 0.143 0.000 2.479 54 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 54 V C 0.886 177.088 176.094 0.180 0.000 1.031 54 V CA 0.901 63.318 62.300 0.195 0.000 1.038 54 V CB -0.084 31.941 31.823 0.336 0.000 0.981 54 V HN 0.632 nan 8.190 nan 0.000 0.478 55 T N 3.543 118.195 114.554 0.164 0.000 2.907 55 T HA 0.244 4.594 4.350 -0.000 0.000 0.290 55 T C 0.818 175.595 174.700 0.128 0.000 1.066 55 T CA -0.522 61.645 62.100 0.113 0.000 1.012 55 T CB 1.895 70.805 68.868 0.069 0.000 1.184 55 T HN 0.674 nan 8.240 nan 0.000 0.522 56 Q N -0.045 119.780 119.800 0.042 0.000 2.515 56 Q HA -0.110 4.230 4.340 -0.000 0.000 0.215 56 Q C 1.428 177.396 176.000 -0.054 0.000 0.983 56 Q CA 1.295 57.084 55.803 -0.023 0.000 0.905 56 Q CB 0.063 28.708 28.738 -0.155 0.000 0.961 56 Q HN 0.523 nan 8.270 nan 0.000 0.503 57 Q N -0.716 119.071 119.800 -0.022 0.000 2.246 57 Q HA 0.076 4.416 4.340 -0.000 0.000 0.222 57 Q C 0.507 176.550 176.000 0.072 0.000 0.851 57 Q CA 0.084 55.850 55.803 -0.061 0.000 0.945 57 Q CB 0.761 29.454 28.738 -0.075 0.000 1.122 57 Q HN 0.064 nan 8.270 nan 0.000 0.508 58 T N 0.991 115.622 114.554 0.128 0.000 2.834 58 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 58 T C 0.018 174.808 174.700 0.150 0.000 0.966 58 T CA -0.348 61.810 62.100 0.096 0.000 1.141 58 T CB 0.188 69.054 68.868 -0.002 0.000 0.905 58 T HN 0.135 nan 8.240 nan 0.000 0.535 59 L N 5.699 126.985 121.223 0.105 0.000 2.369 59 L HA 0.369 4.708 4.340 -0.000 0.000 0.279 59 L C -0.347 176.577 176.870 0.089 0.000 1.108 59 L CA -0.477 54.432 54.840 0.116 0.000 0.852 59 L CB -0.076 41.969 42.059 -0.023 0.000 1.169 59 L HN 0.639 nan 8.230 nan 0.000 0.452 60 F N 1.368 121.370 119.950 0.087 0.000 2.443 60 F HA 0.307 4.834 4.527 -0.000 0.000 0.335 60 F C 0.774 176.318 175.800 -0.427 0.000 1.104 60 F CA -0.830 57.152 58.000 -0.030 0.000 1.013 60 F CB 1.258 40.378 39.000 0.201 0.000 1.136 60 F HN 0.423 nan 8.300 nan 0.000 0.470 61 E N 3.508 123.148 120.200 -0.934 0.000 2.324 61 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 61 E C 0.465 176.886 176.600 -0.298 0.000 1.028 61 E CA -0.062 55.946 56.400 -0.653 0.000 0.890 61 E CB 0.896 30.120 29.700 -0.792 0.000 1.004 61 E HN 0.661 nan 8.360 nan 0.000 0.431 62 L N 2.663 123.807 121.223 -0.132 0.000 2.509 62 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 62 L C 1.389 178.289 176.870 0.050 0.000 1.123 62 L CA 0.314 55.146 54.840 -0.014 0.000 0.856 62 L CB -0.864 41.179 42.059 -0.026 0.000 0.985 62 L HN 0.893 nan 8.230 nan 0.000 0.456 63 G N 0.801 109.634 108.800 0.056 0.000 2.574 63 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.286 63 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.286 63 G C 0.797 175.796 174.900 0.165 0.000 1.212 63 G CA 0.382 45.563 45.100 0.135 0.000 0.979 63 G HN 0.211 nan 8.290 nan 0.000 0.557 64 S N -0.113 115.695 115.700 0.179 0.000 2.555 64 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 64 S C 2.267 176.964 174.600 0.161 0.000 0.978 64 S CA 1.131 59.455 58.200 0.207 0.000 0.934 64 S CB 0.087 63.456 63.200 0.282 0.000 0.766 64 S HN 0.730 nan 8.310 nan 0.000 0.533 65 V N 1.552 121.543 119.914 0.128 0.000 3.078 65 V HA -0.102 4.018 4.120 -0.000 0.000 0.265 65 V C 2.119 178.281 176.094 0.114 0.000 1.122 65 V CA 1.245 63.607 62.300 0.104 0.000 1.141 65 V CB -0.694 31.206 31.823 0.128 0.000 0.735 65 V HN 0.440 nan 8.190 nan 0.000 0.498 66 S N -0.400 115.359 115.700 0.100 0.000 2.442 66 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 66 S C 1.941 176.638 174.600 0.161 0.000 1.007 66 S CA 1.125 59.373 58.200 0.081 0.000 0.965 66 S CB -0.188 63.001 63.200 -0.020 0.000 0.773 66 S HN 0.621 nan 8.310 nan 0.000 0.504 67 K N 0.784 121.261 120.400 0.127 0.000 2.283 67 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 67 K C 2.437 179.078 176.600 0.067 0.000 1.048 67 K CA 1.512 57.875 56.287 0.126 0.000 0.948 67 K CB -0.290 32.309 32.500 0.165 0.000 0.742 67 K HN 0.567 nan 8.250 nan 0.000 0.458 68 T N -0.992 113.520 114.554 -0.071 0.000 2.737 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 68 T C 1.759 176.500 174.700 0.067 0.000 1.038 68 T CA 0.866 62.765 62.100 -0.335 0.000 1.144 68 T CB -0.434 67.846 68.868 -0.979 0.000 0.866 68 T HN -0.009 nan 8.240 nan 0.000 0.434 69 F N 3.135 123.083 119.950 -0.003 0.000 2.069 69 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 69 F C 2.781 178.645 175.800 0.107 0.000 1.113 69 F CA 1.347 59.321 58.000 -0.043 0.000 1.214 69 F CB -1.022 37.802 39.000 -0.293 0.000 0.978 69 F HN 0.254 nan 8.300 nan 0.000 0.474 70 N N 0.930 119.829 118.700 0.331 0.000 2.018 70 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 70 N C 2.166 177.854 175.510 0.296 0.000 1.043 70 N CA 2.135 55.381 53.050 0.326 0.000 0.856 70 N CB -1.151 37.510 38.487 0.290 0.000 1.042 70 N HN 0.285 nan 8.380 nan 0.000 0.423 71 G N 0.756 109.725 108.800 0.282 0.000 2.476 71 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 71 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 71 G C 1.851 176.918 174.900 0.278 0.000 1.164 71 G CA 1.302 46.569 45.100 0.279 0.000 0.768 71 G HN 0.291 nan 8.290 nan 0.000 0.560 72 V N 0.538 120.625 119.914 0.290 0.000 2.343 72 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 72 V C 2.732 178.948 176.094 0.203 0.000 1.051 72 V CA 1.814 64.280 62.300 0.276 0.000 1.036 72 V CB -0.375 31.675 31.823 0.377 0.000 0.654 72 V HN 0.376 nan 8.190 nan 0.000 0.451 73 L N 1.009 122.339 121.223 0.178 0.000 2.046 73 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 73 L C 2.356 179.269 176.870 0.072 0.000 1.077 73 L CA 2.478 57.363 54.840 0.076 0.000 0.747 73 L CB -1.262 40.788 42.059 -0.016 0.000 0.896 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 G N -1.083 107.800 108.800 0.139 0.000 2.440 74 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.218 74 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.218 74 G C 1.526 176.547 174.900 0.201 0.000 1.154 74 G CA 0.638 45.860 45.100 0.204 0.000 0.767 74 G HN 0.606 nan 8.290 nan 0.000 0.552 75 G N 0.732 109.649 108.800 0.195 0.000 2.446 75 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 75 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 75 G C 1.438 176.403 174.900 0.109 0.000 1.168 75 G CA 1.473 46.668 45.100 0.158 0.000 0.771 75 G HN 0.528 nan 8.290 nan 0.000 0.551 76 D N 0.601 121.056 120.400 0.091 0.000 2.084 76 D HA -0.007 4.633 4.640 -0.000 0.000 0.194 76 D C 2.717 179.045 176.300 0.047 0.000 0.990 76 D CA 1.773 55.806 54.000 0.056 0.000 0.826 76 D CB -0.381 40.446 40.800 0.044 0.000 0.971 76 D HN 0.243 nan 8.370 nan 0.000 0.453 77 A N 0.236 123.081 122.820 0.042 0.000 1.958 77 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 77 A C 2.383 180.002 177.584 0.058 0.000 1.178 77 A CA 1.700 53.757 52.037 0.034 0.000 0.642 77 A CB -0.999 18.009 19.000 0.012 0.000 0.816 77 A HN 0.468 nan 8.150 nan 0.000 0.453 78 I N -0.600 120.017 120.570 0.080 0.000 2.090 78 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 78 I C 3.052 179.207 176.117 0.063 0.000 1.064 78 I CA 1.130 62.481 61.300 0.084 0.000 1.324 78 I CB -0.645 37.419 38.000 0.106 0.000 1.044 78 I HN 0.376 nan 8.210 nan 0.000 0.399 79 A N 1.218 124.072 122.820 0.056 0.000 1.896 79 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 79 A C 2.332 179.935 177.584 0.032 0.000 1.206 79 A CA 2.212 54.273 52.037 0.040 0.000 0.647 79 A CB -0.905 18.116 19.000 0.036 0.000 0.828 79 A HN 0.407 nan 8.150 nan 0.000 0.455 80 R N -1.522 118.997 120.500 0.031 0.000 2.241 80 R HA 0.076 4.415 4.340 -0.000 0.000 0.224 80 R C 1.398 177.716 176.300 0.030 0.000 1.101 80 R CA 0.645 56.760 56.100 0.025 0.000 0.995 80 R CB -0.424 29.888 30.300 0.020 0.000 0.870 80 R HN 0.945 nan 8.270 nan 0.000 0.463 81 G N 1.065 109.889 108.800 0.040 0.000 2.137 81 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 81 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 81 G C 0.368 175.303 174.900 0.058 0.000 1.002 81 G CA 0.401 45.529 45.100 0.046 0.000 0.702 81 G HN 0.453 nan 8.290 nan 0.000 0.515 82 E N -0.822 119.416 120.200 0.063 0.000 2.318 82 E HA 0.316 4.666 4.350 -0.000 0.000 0.193 82 E C 1.188 177.866 176.600 0.130 0.000 0.998 82 E CA 1.068 57.517 56.400 0.082 0.000 0.859 82 E CB 0.278 30.017 29.700 0.065 0.000 0.812 82 E HN 0.951 nan 8.360 nan 0.000 0.492 83 I N -2.961 117.679 120.570 0.117 0.000 2.994 83 I HA 0.494 4.664 4.170 -0.000 0.000 0.306 83 I C -1.237 174.957 176.117 0.129 0.000 1.195 83 I CA -1.169 60.221 61.300 0.150 0.000 1.001 83 I CB 2.229 40.272 38.000 0.072 0.000 1.244 83 I HN -0.383 nan 8.210 nan 0.000 0.437 84 K N 2.554 123.044 120.400 0.150 0.000 2.375 84 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 84 K C 0.098 176.767 176.600 0.115 0.000 0.942 84 K CA -0.717 55.642 56.287 0.121 0.000 0.806 84 K CB 2.351 34.919 32.500 0.113 0.000 1.227 84 K HN 0.670 nan 8.250 nan 0.000 0.430 85 L N 0.830 122.104 121.223 0.084 0.000 2.240 85 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 85 L C 1.430 178.322 176.870 0.035 0.000 1.106 85 L CA 1.100 55.965 54.840 0.041 0.000 0.793 85 L CB -0.074 41.993 42.059 0.013 0.000 0.927 85 L HN 0.650 nan 8.230 nan 0.000 0.446 86 S N -1.675 114.057 115.700 0.054 0.000 2.522 86 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 86 S C 0.451 175.115 174.600 0.108 0.000 0.986 86 S CA -0.060 58.174 58.200 0.056 0.000 0.929 86 S CB -0.469 62.762 63.200 0.052 0.000 0.769 86 S HN 0.314 nan 8.310 nan 0.000 0.529 87 D N 3.356 123.845 120.400 0.149 0.000 2.400 87 D HA 0.235 4.875 4.640 -0.000 0.000 0.238 87 D C -2.606 173.841 176.300 0.244 0.000 1.157 87 D CA -1.338 52.793 54.000 0.219 0.000 0.889 87 D CB 0.034 41.035 40.800 0.336 0.000 1.199 87 D HN 0.137 nan 8.370 nan 0.000 0.436 88 P HA 0.084 nan 4.420 nan 0.000 0.282 88 P C 0.799 178.303 177.300 0.338 0.000 1.249 88 P CA -0.506 62.753 63.100 0.266 0.000 0.806 88 P CB 0.935 32.755 31.700 0.199 0.000 0.984 89 V N 1.820 121.944 119.914 0.351 0.000 2.427 89 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 89 V C 2.241 178.514 176.094 0.297 0.000 1.051 89 V CA 2.703 65.214 62.300 0.351 0.000 1.048 89 V CB -1.765 30.279 31.823 0.368 0.000 0.666 89 V HN 0.699 nan 8.190 nan 0.000 0.456 90 T N -1.676 113.009 114.554 0.218 0.000 2.977 90 T HA -0.306 4.044 4.350 -0.000 0.000 0.271 90 T C 1.684 176.446 174.700 0.103 0.000 1.105 90 T CA 1.642 63.813 62.100 0.118 0.000 1.116 90 T CB -0.370 68.561 68.868 0.104 0.000 0.878 90 T HN 0.560 nan 8.240 nan 0.000 0.509 91 Q N -0.431 119.444 119.800 0.125 0.000 2.297 91 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 91 Q C 1.074 176.867 176.000 -0.345 0.000 0.962 91 Q CA 1.079 56.831 55.803 -0.085 0.000 0.879 91 Q CB -0.081 28.590 28.738 -0.112 0.000 0.947 91 Q HN 0.826 nan 8.270 nan 0.000 0.462 92 Y N -3.213 117.141 120.300 0.091 0.000 2.589 92 Y HA 0.137 4.686 4.550 -0.000 0.000 0.271 92 Y C 0.125 176.108 175.900 0.137 0.000 1.107 92 Y CA -0.620 57.526 58.100 0.077 0.000 1.273 92 Y CB 0.673 39.159 38.460 0.043 0.000 1.266 92 Y HN 0.137 nan 8.280 nan 0.000 0.504 93 W N 3.795 125.128 121.300 0.054 0.000 2.416 93 W HA 0.433 5.093 4.660 0.000 0.000 0.294 93 W C -2.524 173.950 176.519 -0.076 0.000 0.966 93 W CA -3.856 53.457 57.345 -0.053 0.000 1.686 93 W CB 0.851 30.226 29.460 -0.141 0.000 1.612 93 W HN -0.095 nan 8.180 nan 0.000 0.420 94 P HA -0.166 nan 4.420 nan 0.000 0.225 94 P C 0.966 178.229 177.300 -0.062 0.000 1.148 94 P CA 1.518 64.634 63.100 0.028 0.000 0.779 94 P CB 0.494 32.216 31.700 0.038 0.000 0.780 95 E N -0.762 119.360 120.200 -0.130 0.000 2.511 95 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 95 E C 0.398 176.714 176.600 -0.472 0.000 1.066 95 E CA 0.185 56.428 56.400 -0.262 0.000 0.871 95 E CB -0.888 28.676 29.700 -0.227 0.000 0.863 95 E HN 0.322 nan 8.360 nan 0.000 0.520 96 L N 1.094 122.006 121.223 -0.518 0.000 2.422 96 L HA 0.134 4.474 4.340 -0.000 0.000 0.256 96 L C 1.147 177.876 176.870 -0.235 0.000 1.202 96 L CA -0.184 54.301 54.840 -0.591 0.000 1.119 96 L CB 0.233 41.761 42.059 -0.885 0.000 1.383 96 L HN 0.008 nan 8.230 nan 0.000 0.411 97 T N 0.986 115.437 114.554 -0.172 0.000 2.643 97 T HA -0.108 4.242 4.350 -0.000 0.000 0.264 97 T C 1.348 176.056 174.700 0.013 0.000 1.045 97 T CA 1.008 63.073 62.100 -0.059 0.000 1.155 97 T CB -0.216 68.622 68.868 -0.051 0.000 0.863 97 T HN 0.759 nan 8.240 nan 0.000 0.420 98 G N 1.479 110.306 108.800 0.045 0.000 2.601 98 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.234 98 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.234 98 G C 0.737 175.719 174.900 0.136 0.000 0.913 98 G CA 0.460 45.636 45.100 0.127 0.000 0.933 98 G HN 0.335 nan 8.290 nan 0.000 0.414 99 K N 1.047 121.487 120.400 0.066 0.000 2.001 99 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 99 K C 2.812 179.426 176.600 0.024 0.000 1.048 99 K CA 2.058 58.365 56.287 0.033 0.000 0.932 99 K CB -0.254 32.240 32.500 -0.009 0.000 0.715 99 K HN 0.686 nan 8.250 nan 0.000 0.437 100 Q N -0.509 119.265 119.800 -0.043 0.000 2.325 100 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 100 Q C 1.233 177.079 176.000 -0.257 0.000 0.988 100 Q CA 1.669 57.344 55.803 -0.213 0.000 0.887 100 Q CB -0.745 27.728 28.738 -0.442 0.000 0.915 100 Q HN 0.542 nan 8.270 nan 0.000 0.440 101 W N 1.226 122.543 121.300 0.029 0.000 3.256 101 W HA 0.115 4.775 4.660 -0.000 0.000 0.269 101 W C 2.176 178.749 176.519 0.090 0.000 1.310 101 W CA -0.199 57.211 57.345 0.108 0.000 1.673 101 W CB 0.373 29.878 29.460 0.075 0.000 1.115 101 W HN 0.084 nan 8.180 nan 0.000 0.686 102 Q N -0.030 119.882 119.800 0.187 0.000 1.861 102 Q HA -0.192 4.148 4.340 -0.000 0.000 0.242 102 Q C 1.948 178.038 176.000 0.151 0.000 1.025 102 Q CA 1.992 57.880 55.803 0.142 0.000 0.886 102 Q CB -1.425 27.358 28.738 0.074 0.000 0.969 102 Q HN 0.302 nan 8.270 nan 0.000 0.418 103 G N 0.313 109.174 108.800 0.103 0.000 3.374 103 G HA2 0.312 4.272 3.960 -0.000 0.000 0.252 103 G HA3 0.312 4.272 3.960 -0.000 0.000 0.252 103 G C 0.078 175.091 174.900 0.188 0.000 1.326 103 G CA -0.136 45.046 45.100 0.136 0.000 1.133 103 G HN 0.111 nan 8.290 nan 0.000 0.528 104 I N 1.562 122.274 120.570 0.236 0.000 2.354 104 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 104 I C 0.383 176.827 176.117 0.546 0.000 0.989 104 I CA -0.496 61.033 61.300 0.382 0.000 1.188 104 I CB 1.985 40.076 38.000 0.152 0.000 1.342 104 I HN 0.137 nan 8.210 nan 0.000 0.457 105 S N 5.454 121.575 115.700 0.700 0.000 2.758 105 S HA 0.521 4.991 4.470 -0.000 0.000 0.292 105 S C 1.085 175.801 174.600 0.194 0.000 1.131 105 S CA -0.922 57.436 58.200 0.263 0.000 0.997 105 S CB 1.370 64.579 63.200 0.015 0.000 1.111 105 S HN 0.548 nan 8.310 nan 0.000 0.552 106 L N 0.152 121.457 121.223 0.136 0.000 1.990 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 106 L C 2.637 179.458 176.870 -0.082 0.000 1.072 106 L CA 1.657 56.563 54.840 0.110 0.000 0.755 106 L CB -0.737 41.400 42.059 0.131 0.000 0.889 106 L HN 0.731 nan 8.230 nan 0.000 0.432 107 L N -0.615 120.517 121.223 -0.152 0.000 2.051 107 L HA -0.334 4.006 4.340 -0.000 0.000 0.214 107 L C 2.373 179.179 176.870 -0.107 0.000 1.076 107 L CA 1.952 56.664 54.840 -0.213 0.000 0.758 107 L CB -0.470 41.502 42.059 -0.144 0.000 0.890 107 L HN 0.257 nan 8.230 nan 0.000 0.433 108 H N -0.900 118.223 119.070 0.089 0.000 2.290 108 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 108 H C 2.208 177.518 175.328 -0.030 0.000 1.087 108 H CA 2.104 58.200 56.048 0.080 0.000 1.291 108 H CB -0.226 29.600 29.762 0.107 0.000 1.369 108 H HN 0.329 nan 8.280 nan 0.000 0.492 109 L N -0.000 121.297 121.223 0.124 0.000 1.989 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 109 L C 2.864 179.666 176.870 -0.113 0.000 1.071 109 L CA 1.010 55.894 54.840 0.073 0.000 0.749 109 L CB -0.657 41.511 42.059 0.181 0.000 0.890 109 L HN 0.352 nan 8.230 nan 0.000 0.431 110 A N -0.113 122.475 122.820 -0.386 0.000 2.019 110 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 110 A C 2.107 179.287 177.584 -0.675 0.000 1.164 110 A CA 2.106 53.725 52.037 -0.696 0.000 0.644 110 A CB -0.789 17.391 19.000 -1.367 0.000 0.805 110 A HN 0.563 nan 8.150 nan 0.000 0.449 111 T N -6.030 108.208 114.554 -0.526 0.000 3.134 111 T HA 0.306 4.655 4.350 -0.000 0.000 0.260 111 T C 0.211 174.523 174.700 -0.647 0.000 1.027 111 T CA 0.167 61.900 62.100 -0.612 0.000 0.913 111 T CB -0.547 68.251 68.868 -0.117 0.000 1.046 111 T HN 0.659 nan 8.240 nan 0.000 0.553 112 Y N 0.978 121.204 120.300 -0.123 0.000 4.177 112 Y HA -0.259 4.290 4.550 -0.000 0.000 0.227 112 Y C 1.332 177.144 175.900 -0.147 0.000 1.154 112 Y CA 0.383 58.420 58.100 -0.105 0.000 1.887 112 Y CB -3.203 35.206 38.460 -0.085 0.000 1.594 112 Y HN 0.601 nan 8.280 nan 0.000 0.668 113 T N -4.603 109.878 114.554 -0.122 0.000 3.054 113 T HA 0.587 4.937 4.350 -0.000 0.000 0.255 113 T C 1.755 176.449 174.700 -0.010 0.000 1.035 113 T CA 0.262 62.243 62.100 -0.199 0.000 0.941 113 T CB 0.371 68.819 68.868 -0.700 0.000 1.026 113 T HN 0.520 nan 8.240 nan 0.000 0.533 114 A N 1.687 124.540 122.820 0.054 0.000 2.194 114 A HA 0.411 4.731 4.320 -0.000 0.000 0.220 114 A C 1.960 179.611 177.584 0.111 0.000 1.162 114 A CA 0.875 52.916 52.037 0.006 0.000 0.674 114 A CB -1.237 17.747 19.000 -0.027 0.000 0.789 114 A HN 1.540 nan 8.150 nan 0.000 0.470 115 G N -3.075 105.859 108.800 0.224 0.000 2.226 115 G HA2 0.362 4.322 3.960 -0.000 0.000 0.176 115 G HA3 0.362 4.322 3.960 -0.000 0.000 0.176 115 G C 1.069 176.290 174.900 0.534 0.000 1.042 115 G CA 0.383 45.734 45.100 0.419 0.000 0.732 115 G HN 2.146 nan 8.290 nan 0.000 0.494 116 G N -1.251 107.855 108.800 0.509 0.000 2.215 116 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.198 116 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.198 116 G C 0.333 175.434 174.900 0.335 0.000 1.047 116 G CA 0.070 45.415 45.100 0.408 0.000 0.747 116 G HN 1.280 nan 8.290 nan 0.000 0.495 117 L N 0.552 121.817 121.223 0.069 0.000 2.426 117 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 117 L C -1.357 175.559 176.870 0.078 0.000 1.169 117 L CA -1.824 52.875 54.840 -0.234 0.000 0.836 117 L CB 0.723 42.510 42.059 -0.453 0.000 1.112 117 L HN -0.001 nan 8.230 nan 0.000 0.465 118 P HA -0.046 nan 4.420 nan 0.000 0.270 118 P C 0.436 177.793 177.300 0.095 0.000 1.223 118 P CA -0.389 62.802 63.100 0.151 0.000 0.785 118 P CB 0.615 32.419 31.700 0.175 0.000 0.923 119 L N 0.633 121.900 121.223 0.074 0.000 2.079 119 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 119 L C 0.453 177.343 176.870 0.033 0.000 1.081 119 L CA 2.128 56.999 54.840 0.051 0.000 0.752 119 L CB -0.301 41.797 42.059 0.065 0.000 0.896 119 L HN 0.336 nan 8.230 nan 0.000 0.433 120 Q N -0.624 119.185 119.800 0.016 0.000 2.372 120 Q HA 0.404 4.744 4.340 -0.000 0.000 0.273 120 Q C -0.917 175.028 176.000 -0.092 0.000 1.078 120 Q CA -0.787 55.005 55.803 -0.017 0.000 0.806 120 Q CB 2.083 30.797 28.738 -0.040 0.000 1.332 120 Q HN -0.141 nan 8.270 nan 0.000 0.435 121 V N 2.702 122.542 119.914 -0.124 0.000 2.637 121 V HA 0.158 4.277 4.120 -0.000 0.000 0.296 121 V C -2.034 173.849 176.094 -0.352 0.000 1.046 121 V CA -1.254 60.836 62.300 -0.351 0.000 1.066 121 V CB 0.094 31.793 31.823 -0.208 0.000 0.968 121 V HN 0.583 nan 8.190 nan 0.000 0.483 122 P HA 0.065 nan 4.420 nan 0.000 0.262 122 P C 0.446 177.616 177.300 -0.216 0.000 1.199 122 P CA 0.096 63.006 63.100 -0.317 0.000 0.763 122 P CB 0.453 31.943 31.700 -0.351 0.000 0.790 123 D N 2.334 122.658 120.400 -0.126 0.000 2.158 123 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 123 D C 1.410 177.673 176.300 -0.062 0.000 0.995 123 D CA 1.670 55.625 54.000 -0.075 0.000 0.846 123 D CB -0.337 40.434 40.800 -0.048 0.000 0.941 123 D HN 0.580 nan 8.370 nan 0.000 0.456 124 D N -0.319 120.042 120.400 -0.065 0.000 2.117 124 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 124 D C 0.544 176.817 176.300 -0.044 0.000 0.987 124 D CA 0.516 54.490 54.000 -0.043 0.000 0.829 124 D CB 0.029 40.808 40.800 -0.035 0.000 0.961 124 D HN -0.074 nan 8.370 nan 0.000 0.460 125 V N 0.945 120.809 119.914 -0.083 0.000 2.421 125 V HA 0.153 4.273 4.120 -0.000 0.000 0.271 125 V C 1.215 177.276 176.094 -0.055 0.000 1.031 125 V CA 1.083 63.341 62.300 -0.069 0.000 1.032 125 V CB 0.831 32.572 31.823 -0.136 0.000 1.009 125 V HN 0.569 nan 8.190 nan 0.000 0.477 126 T N 0.245 114.789 114.554 -0.017 0.000 3.091 126 T HA 0.252 4.602 4.350 -0.000 0.000 0.277 126 T C 0.069 174.773 174.700 0.007 0.000 0.996 126 T CA -0.070 62.025 62.100 -0.008 0.000 0.897 126 T CB -0.041 68.825 68.868 -0.003 0.000 1.109 126 T HN 0.751 nan 8.240 nan 0.000 0.534 127 D N -0.319 120.093 120.400 0.021 0.000 2.677 127 D HA 0.261 4.901 4.640 -0.000 0.000 0.298 127 D C 0.440 176.775 176.300 0.059 0.000 1.250 127 D CA -0.755 53.264 54.000 0.032 0.000 0.888 127 D CB 1.755 42.572 40.800 0.029 0.000 1.397 127 D HN -0.113 nan 8.370 nan 0.000 0.461 128 K N -0.107 120.333 120.400 0.066 0.000 2.097 128 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 128 K C 2.071 178.762 176.600 0.151 0.000 1.049 128 K CA 1.803 58.156 56.287 0.111 0.000 0.933 128 K CB -0.442 32.108 32.500 0.083 0.000 0.717 128 K HN 0.453 nan 8.250 nan 0.000 0.442 129 A N 0.883 123.767 122.820 0.108 0.000 1.873 129 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 129 A C 2.291 179.942 177.584 0.113 0.000 1.193 129 A CA 2.190 54.288 52.037 0.102 0.000 0.629 129 A CB -0.961 18.080 19.000 0.069 0.000 0.826 129 A HN 0.436 nan 8.150 nan 0.000 0.447 130 A N -1.468 121.410 122.820 0.097 0.000 2.119 130 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 130 A C 2.013 179.687 177.584 0.149 0.000 1.152 130 A CA 1.258 53.354 52.037 0.098 0.000 0.708 130 A CB -0.440 18.595 19.000 0.058 0.000 0.805 130 A HN 0.504 nan 8.150 nan 0.000 0.460 131 L N -0.732 120.601 121.223 0.184 0.000 1.961 131 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 131 L C 2.252 179.353 176.870 0.385 0.000 1.075 131 L CA 1.945 56.954 54.840 0.283 0.000 0.749 131 L CB -0.619 41.636 42.059 0.326 0.000 0.890 131 L HN 0.351 nan 8.230 nan 0.000 0.433 132 L N 0.008 121.482 121.223 0.419 0.000 2.026 132 L HA -0.339 4.001 4.340 -0.000 0.000 0.231 132 L C 2.730 179.659 176.870 0.098 0.000 1.095 132 L CA 2.525 57.514 54.840 0.248 0.000 0.810 132 L CB -0.835 41.346 42.059 0.203 0.000 0.909 132 L HN 0.420 nan 8.230 nan 0.000 0.444 133 R N -0.896 119.674 120.500 0.116 0.000 2.117 133 R HA -0.267 4.073 4.340 -0.000 0.000 0.243 133 R C 2.213 178.593 176.300 0.133 0.000 1.143 133 R CA 2.237 58.395 56.100 0.096 0.000 0.968 133 R CB -1.193 29.167 30.300 0.100 0.000 0.863 133 R HN 0.599 nan 8.270 nan 0.000 0.444 134 F N -0.242 119.721 119.950 0.023 0.000 2.075 134 F HA -0.168 4.358 4.527 -0.000 0.000 0.297 134 F C 1.417 177.270 175.800 0.089 0.000 1.113 134 F CA 1.425 59.417 58.000 -0.013 0.000 1.218 134 F CB -0.793 38.126 39.000 -0.134 0.000 0.984 134 F HN 0.028 nan 8.300 nan 0.000 0.472 135 Y N 1.222 121.320 120.300 -0.337 0.000 2.114 135 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 135 Y C 2.713 178.656 175.900 0.071 0.000 1.143 135 Y CA 1.896 59.836 58.100 -0.267 0.000 1.135 135 Y CB -1.360 36.956 38.460 -0.240 0.000 0.980 135 Y HN 0.182 nan 8.280 nan 0.000 0.499 136 Q N -0.079 119.767 119.800 0.076 0.000 2.325 136 Q HA -0.225 4.114 4.340 -0.000 0.000 0.211 136 Q C 0.923 176.991 176.000 0.114 0.000 0.988 136 Q CA 1.661 57.492 55.803 0.046 0.000 0.887 136 Q CB -0.394 28.313 28.738 -0.051 0.000 0.915 136 Q HN 0.688 nan 8.270 nan 0.000 0.440 137 N N -1.166 117.600 118.700 0.110 0.000 2.171 137 N HA 0.011 4.751 4.740 -0.000 0.000 0.212 137 N C -0.427 175.130 175.510 0.078 0.000 1.184 137 N CA -0.460 52.635 53.050 0.074 0.000 0.888 137 N CB 0.357 38.882 38.487 0.063 0.000 1.038 137 N HN 0.174 nan 8.380 nan 0.000 0.517 138 W N 3.556 124.819 121.300 -0.061 0.000 2.314 138 W HA -0.035 4.625 4.660 0.000 0.000 0.339 138 W C 0.072 176.535 176.519 -0.093 0.000 1.293 138 W CA 0.193 57.463 57.345 -0.124 0.000 1.288 138 W CB 0.291 29.644 29.460 -0.178 0.000 1.186 138 W HN -0.056 nan 8.180 nan 0.000 0.566 139 Q N 8.314 127.737 119.800 -0.628 0.000 2.394 139 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 139 Q C -2.213 173.197 176.000 -0.984 0.000 1.021 139 Q CA -2.297 53.075 55.803 -0.719 0.000 0.805 139 Q CB 1.160 29.694 28.738 -0.339 0.000 1.226 139 Q HN 0.211 nan 8.270 nan 0.000 0.476 140 P HA 0.004 nan 4.420 nan 0.000 0.271 140 P C -0.404 176.560 177.300 -0.560 0.000 1.216 140 P CA 0.180 62.737 63.100 -0.904 0.000 0.771 140 P CB 0.847 31.960 31.700 -0.979 0.000 0.864 141 Q N 1.301 120.751 119.800 -0.584 0.000 2.376 141 Q HA 0.073 4.412 4.340 -0.000 0.000 0.206 141 Q C 0.008 175.391 176.000 -1.029 0.000 0.921 141 Q CA 0.851 56.089 55.803 -0.942 0.000 0.911 141 Q CB 0.259 28.088 28.738 -1.513 0.000 1.032 141 Q HN 0.581 nan 8.270 nan 0.000 0.510 142 W N -0.349 120.918 121.300 -0.056 0.000 3.062 142 W HA 0.667 5.327 4.660 0.000 0.000 0.336 142 W C -0.858 175.610 176.519 -0.084 0.000 1.224 142 W CA -1.583 55.730 57.345 -0.054 0.000 1.159 142 W CB 0.649 30.095 29.460 -0.025 0.000 1.454 142 W HN -0.203 nan 8.180 nan 0.000 0.569 143 A N 3.451 126.371 122.820 0.166 0.000 2.371 143 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 143 A C -1.832 175.777 177.584 0.042 0.000 1.089 143 A CA -1.024 51.040 52.037 0.044 0.000 0.794 143 A CB -0.620 18.411 19.000 0.051 0.000 1.029 143 A HN 0.218 nan 8.150 nan 0.000 0.488 144 P HA 0.024 nan 4.420 nan 0.000 0.266 144 P C 0.898 178.210 177.300 0.021 0.000 1.186 144 P CA 1.610 64.572 63.100 -0.230 0.000 0.767 144 P CB 0.304 31.607 31.700 -0.660 0.000 0.820 145 G N 1.458 110.323 108.800 0.109 0.000 2.166 145 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 145 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 145 G C 0.927 175.896 174.900 0.116 0.000 0.986 145 G CA 0.650 45.883 45.100 0.221 0.000 0.683 145 G HN 0.797 nan 8.290 nan 0.000 0.527 146 A N -0.676 122.148 122.820 0.007 0.000 1.881 146 A HA 0.575 4.895 4.320 -0.000 0.000 0.210 146 A C 1.239 178.706 177.584 -0.194 0.000 1.239 146 A CA 1.759 53.766 52.037 -0.050 0.000 0.629 146 A CB 0.233 19.197 19.000 -0.061 0.000 0.906 146 A HN 0.472 nan 8.150 nan 0.000 0.460 147 K N -0.537 119.665 120.400 -0.329 0.000 2.259 147 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 147 K C -0.429 175.976 176.600 -0.326 0.000 0.942 147 K CA -0.647 55.365 56.287 -0.460 0.000 0.816 147 K CB 2.254 34.155 32.500 -0.998 0.000 1.155 147 K HN 0.300 nan 8.250 nan 0.000 0.428 148 R N 2.315 122.650 120.500 -0.276 0.000 2.460 148 R HA 0.476 4.816 4.340 -0.000 0.000 0.303 148 R C -1.524 174.753 176.300 -0.039 0.000 0.968 148 R CA -0.719 55.293 56.100 -0.147 0.000 0.889 148 R CB 0.722 30.955 30.300 -0.112 0.000 1.123 148 R HN 0.494 nan 8.270 nan 0.000 0.455 149 L N 5.466 126.737 121.223 0.080 0.000 2.563 149 L HA 0.227 4.567 4.340 -0.000 0.000 0.259 149 L C -1.459 175.439 176.870 0.048 0.000 1.034 149 L CA -0.570 54.336 54.840 0.111 0.000 0.899 149 L CB 0.882 43.078 42.059 0.228 0.000 1.159 149 L HN 0.664 nan 8.230 nan 0.000 0.456 150 Y N 4.291 124.452 120.300 -0.232 0.000 2.867 150 Y HA 0.239 4.788 4.550 -0.000 0.000 0.367 150 Y C 0.189 175.843 175.900 -0.409 0.000 1.310 150 Y CA 1.163 58.858 58.100 -0.675 0.000 1.655 150 Y CB 0.107 38.309 38.460 -0.429 0.000 1.181 150 Y HN 0.753 nan 8.280 nan 0.000 0.533 151 A N 5.613 128.016 122.820 -0.694 0.000 2.486 151 A HA 0.391 4.711 4.320 -0.000 0.000 0.300 151 A C -0.015 177.445 177.584 -0.207 0.000 1.048 151 A CA -0.924 50.970 52.037 -0.239 0.000 0.696 151 A CB 1.085 20.080 19.000 -0.008 0.000 1.278 151 A HN 0.757 nan 8.150 nan 0.000 0.405 152 N N 0.727 119.375 118.700 -0.087 0.000 2.424 152 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 152 N C 1.528 177.095 175.510 0.094 0.000 1.060 152 N CA 1.161 54.220 53.050 0.014 0.000 0.901 152 N CB 0.375 38.932 38.487 0.116 0.000 0.979 152 N HN 0.557 nan 8.380 nan 0.000 0.451 153 S N 0.195 115.966 115.700 0.119 0.000 2.399 153 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 153 S C 2.067 176.845 174.600 0.296 0.000 1.022 153 S CA 1.093 59.435 58.200 0.237 0.000 0.983 153 S CB -0.042 63.297 63.200 0.232 0.000 0.803 153 S HN 0.326 nan 8.310 nan 0.000 0.480 154 S N 0.350 116.168 115.700 0.197 0.000 2.327 154 S HA 0.202 4.672 4.470 -0.000 0.000 0.213 154 S C 1.707 176.413 174.600 0.177 0.000 1.032 154 S CA 0.594 58.901 58.200 0.178 0.000 0.960 154 S CB -0.361 62.966 63.200 0.212 0.000 0.900 154 S HN 0.550 nan 8.310 nan 0.000 0.469 155 I N 0.936 121.620 120.570 0.190 0.000 2.928 155 I HA 0.059 4.229 4.170 -0.000 0.000 0.266 155 I C 1.906 178.101 176.117 0.130 0.000 1.234 155 I CA 0.754 62.168 61.300 0.190 0.000 1.483 155 I CB -0.312 37.817 38.000 0.216 0.000 1.097 155 I HN 0.457 nan 8.210 nan 0.000 0.455 156 G N 0.602 109.442 108.800 0.066 0.000 2.426 156 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 156 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 156 G C 1.448 176.298 174.900 -0.083 0.000 1.156 156 G CA 0.186 45.250 45.100 -0.061 0.000 0.802 156 G HN 0.315 nan 8.290 nan 0.000 0.534 157 L N -0.052 121.192 121.223 0.036 0.000 2.072 157 L HA 0.217 4.556 4.340 -0.000 0.000 0.205 157 L C 2.414 179.252 176.870 -0.052 0.000 1.079 157 L CA 1.256 56.081 54.840 -0.024 0.000 0.752 157 L CB -0.689 41.367 42.059 -0.006 0.000 0.906 157 L HN 0.227 nan 8.230 nan 0.000 0.436 158 F N 0.492 120.396 119.950 -0.077 0.000 2.065 158 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 158 F C 2.132 177.872 175.800 -0.101 0.000 1.112 158 F CA 1.961 59.909 58.000 -0.086 0.000 1.212 158 F CB -1.140 37.818 39.000 -0.071 0.000 0.975 158 F HN 0.099 nan 8.300 nan 0.000 0.476 159 G N -0.377 108.139 108.800 -0.473 0.000 2.422 159 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 159 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 159 G C 1.826 176.519 174.900 -0.345 0.000 1.146 159 G CA 0.930 45.747 45.100 -0.472 0.000 0.769 159 G HN 0.706 nan 8.290 nan 0.000 0.547 160 A N 0.488 123.102 122.820 -0.343 0.000 1.902 160 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 160 A C 2.421 179.845 177.584 -0.267 0.000 1.181 160 A CA 1.362 53.223 52.037 -0.292 0.000 0.623 160 A CB -0.349 18.452 19.000 -0.330 0.000 0.818 160 A HN 0.364 nan 8.150 nan 0.000 0.443 161 L N -1.264 119.774 121.223 -0.309 0.000 2.162 161 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 161 L C 3.033 179.660 176.870 -0.406 0.000 1.086 161 L CA 0.697 55.359 54.840 -0.297 0.000 0.778 161 L CB -0.569 41.343 42.059 -0.245 0.000 0.928 161 L HN 0.397 nan 8.230 nan 0.000 0.446 162 A N -0.173 122.316 122.820 -0.553 0.000 1.997 162 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 162 A C 2.357 179.776 177.584 -0.274 0.000 1.172 162 A CA 1.986 53.707 52.037 -0.527 0.000 0.645 162 A CB -0.844 17.641 19.000 -0.858 0.000 0.813 162 A HN 0.216 nan 8.150 nan 0.000 0.454 163 V N -0.030 119.762 119.914 -0.204 0.000 2.719 163 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 163 V C 2.305 178.367 176.094 -0.053 0.000 1.065 163 V CA 1.739 63.976 62.300 -0.105 0.000 1.086 163 V CB -0.458 31.329 31.823 -0.059 0.000 0.700 163 V HN 0.471 nan 8.190 nan 0.000 0.467 164 K N 0.230 120.613 120.400 -0.028 0.000 2.015 164 K HA -0.208 4.112 4.320 -0.000 0.000 0.220 164 K C 0.164 176.801 176.600 0.062 0.000 1.055 164 K CA 2.191 58.503 56.287 0.041 0.000 0.951 164 K CB -2.445 30.124 32.500 0.116 0.000 0.725 164 K HN 0.373 nan 8.250 nan 0.000 0.449 165 P HA -0.288 nan 4.420 nan 0.000 0.222 165 P C 1.672 178.993 177.300 0.035 0.000 1.147 165 P CA 2.798 65.954 63.100 0.093 0.000 0.958 165 P CB -0.397 31.381 31.700 0.130 0.000 0.788 166 S N -1.132 114.575 115.700 0.012 0.000 2.428 166 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 166 S C 1.716 176.306 174.600 -0.017 0.000 1.036 166 S CA 1.652 59.845 58.200 -0.012 0.000 1.009 166 S CB -1.982 61.196 63.200 -0.037 0.000 0.803 166 S HN 0.494 nan 8.310 nan 0.000 0.486 167 G N 1.162 109.955 108.800 -0.012 0.000 2.258 167 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.274 167 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.274 167 G C -0.061 174.822 174.900 -0.028 0.000 1.021 167 G CA 0.923 46.013 45.100 -0.016 0.000 0.798 167 G HN 0.682 nan 8.290 nan 0.000 0.507 168 M N -0.469 119.107 119.600 -0.039 0.000 2.662 168 M HA 0.588 5.067 4.480 -0.000 0.000 0.310 168 M C 0.440 176.707 176.300 -0.054 0.000 1.204 168 M CA -0.857 54.412 55.300 -0.052 0.000 0.891 168 M CB 2.015 34.573 32.600 -0.070 0.000 1.732 168 M HN 0.015 nan 8.290 nan 0.000 0.467 169 S N -0.012 115.655 115.700 -0.054 0.000 2.593 169 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 169 S C 0.606 175.185 174.600 -0.035 0.000 1.334 169 S CA -0.234 57.944 58.200 -0.036 0.000 1.015 169 S CB 0.391 63.571 63.200 -0.033 0.000 0.912 169 S HN 0.694 nan 8.310 nan 0.000 0.541 170 Y N 2.143 122.367 120.300 -0.126 0.000 2.114 170 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 170 Y C 2.269 178.091 175.900 -0.131 0.000 1.165 170 Y CA 2.536 60.552 58.100 -0.141 0.000 1.148 170 Y CB -0.171 38.193 38.460 -0.160 0.000 0.972 170 Y HN 0.887 nan 8.280 nan 0.000 0.504 171 E N -0.165 120.000 120.200 -0.058 0.000 2.106 171 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 171 E C 2.176 178.664 176.600 -0.185 0.000 0.984 171 E CA 1.253 57.578 56.400 -0.125 0.000 0.806 171 E CB -0.163 29.524 29.700 -0.023 0.000 0.750 171 E HN 0.684 nan 8.360 nan 0.000 0.458 172 E N -0.317 119.795 120.200 -0.145 0.000 2.047 172 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 172 E C 1.880 178.360 176.600 -0.200 0.000 0.987 172 E CA 1.051 57.363 56.400 -0.146 0.000 0.799 172 E CB -0.096 29.545 29.700 -0.099 0.000 0.752 172 E HN 0.323 nan 8.360 nan 0.000 0.449 173 A N 0.388 123.082 122.820 -0.209 0.000 2.014 173 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 173 A C 2.036 179.448 177.584 -0.286 0.000 1.163 173 A CA 1.419 53.323 52.037 -0.221 0.000 0.652 173 A CB -0.386 18.494 19.000 -0.200 0.000 0.808 173 A HN 0.377 nan 8.150 nan 0.000 0.449 174 M N -1.116 118.246 119.600 -0.398 0.000 2.288 174 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 174 M C 2.040 178.161 176.300 -0.298 0.000 1.072 174 M CA 1.915 56.979 55.300 -0.394 0.000 1.132 174 M CB -0.267 31.996 32.600 -0.561 0.000 1.386 174 M HN 0.208 nan 8.290 nan 0.000 0.432 175 S N 0.087 115.581 115.700 -0.344 0.000 2.357 175 S HA -0.072 4.398 4.470 -0.000 0.000 0.221 175 S C 1.863 176.070 174.600 -0.656 0.000 1.031 175 S CA 1.411 59.327 58.200 -0.473 0.000 0.982 175 S CB -0.041 62.906 63.200 -0.421 0.000 0.853 175 S HN 0.533 nan 8.310 nan 0.000 0.458 176 K N 0.380 120.517 120.400 -0.438 0.000 1.984 176 K HA 0.040 4.360 4.320 -0.000 0.000 0.209 176 K C 2.415 178.910 176.600 -0.176 0.000 1.046 176 K CA 1.317 57.420 56.287 -0.307 0.000 0.934 176 K CB -0.114 32.273 32.500 -0.188 0.000 0.717 176 K HN 0.083 nan 8.250 nan 0.000 0.438 177 R N -0.153 120.264 120.500 -0.139 0.000 2.115 177 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 177 R C 1.967 178.256 176.300 -0.018 0.000 1.100 177 R CA 0.929 56.988 56.100 -0.067 0.000 0.980 177 R CB 0.080 30.338 30.300 -0.070 0.000 0.875 177 R HN 0.049 nan 8.270 nan 0.000 0.445 178 V N -0.504 119.399 119.914 -0.017 0.000 2.735 178 V HA 0.008 4.128 4.120 -0.000 0.000 0.234 178 V C 1.979 178.136 176.094 0.105 0.000 1.121 178 V CA 0.553 62.902 62.300 0.081 0.000 1.160 178 V CB -0.587 31.312 31.823 0.127 0.000 0.908 178 V HN 0.089 nan 8.190 nan 0.000 0.495 179 L N -0.022 121.231 121.223 0.049 0.000 2.042 179 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 179 L C 2.612 179.582 176.870 0.167 0.000 1.076 179 L CA 2.119 57.004 54.840 0.076 0.000 0.749 179 L CB -1.060 40.971 42.059 -0.048 0.000 0.893 179 L HN 0.463 nan 8.230 nan 0.000 0.432 180 H N -0.193 118.839 119.070 -0.065 0.000 2.261 180 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 180 H C -0.190 175.121 175.328 -0.028 0.000 1.067 180 H CA 0.960 56.973 56.048 -0.059 0.000 1.297 180 H CB -1.258 28.467 29.762 -0.062 0.000 1.377 180 H HN 0.217 nan 8.280 nan 0.000 0.492 181 P HA -0.221 nan 4.420 nan 0.000 0.218 181 P C 1.313 178.645 177.300 0.054 0.000 1.165 181 P CA 1.472 64.612 63.100 0.065 0.000 0.922 181 P CB -0.152 31.580 31.700 0.054 0.000 0.794 182 L N -1.932 119.337 121.223 0.077 0.000 2.610 182 L HA 0.015 4.355 4.340 -0.000 0.000 0.232 182 L C 0.455 177.364 176.870 0.066 0.000 1.149 182 L CA 0.527 55.416 54.840 0.082 0.000 0.872 182 L CB -0.893 41.258 42.059 0.154 0.000 0.992 182 L HN 0.110 nan 8.230 nan 0.000 0.447 183 K N 0.948 121.369 120.400 0.036 0.000 3.244 183 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 183 K C -0.349 176.256 176.600 0.008 0.000 1.016 183 K CA 0.290 56.575 56.287 -0.003 0.000 0.754 183 K CB -1.425 31.075 32.500 -0.001 0.000 1.326 183 K HN 0.305 nan 8.250 nan 0.000 0.465 184 L N 0.384 121.610 121.223 0.004 0.000 2.475 184 L HA 0.225 4.564 4.340 -0.000 0.000 0.253 184 L C 1.660 178.429 176.870 -0.168 0.000 1.137 184 L CA -0.173 54.659 54.840 -0.012 0.000 1.058 184 L CB 0.655 42.744 42.059 0.049 0.000 1.382 184 L HN 0.394 nan 8.230 nan 0.000 0.416 185 A N 0.631 123.339 122.820 -0.187 0.000 2.015 185 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 185 A C 1.542 178.739 177.584 -0.645 0.000 1.163 185 A CA 1.091 52.889 52.037 -0.398 0.000 0.646 185 A CB -0.344 18.427 19.000 -0.380 0.000 0.806 185 A HN 0.683 nan 8.150 nan 0.000 0.448 186 H N -0.542 118.400 119.070 -0.213 0.000 2.507 186 H HA 0.156 4.712 4.556 -0.000 0.000 0.294 186 H C -0.538 174.548 175.328 -0.404 0.000 1.064 186 H CA 0.249 56.224 56.048 -0.122 0.000 1.138 186 H CB 0.084 29.880 29.762 0.056 0.000 1.515 186 H HN 0.229 nan 8.280 nan 0.000 0.547 187 T N 1.550 115.662 114.554 -0.736 0.000 2.758 187 T HA 0.255 4.605 4.350 -0.000 0.000 0.285 187 T C -0.567 173.513 174.700 -1.033 0.000 0.981 187 T CA -0.471 61.221 62.100 -0.680 0.000 0.965 187 T CB 0.766 69.380 68.868 -0.424 0.000 0.927 187 T HN 0.225 nan 8.240 nan 0.000 0.448 188 W N 2.138 123.285 121.300 -0.254 0.000 2.936 188 W HA 0.606 5.266 4.660 -0.000 0.000 0.338 188 W C 0.477 176.823 176.519 -0.289 0.000 1.121 188 W CA -0.862 56.332 57.345 -0.252 0.000 1.209 188 W CB 0.872 30.185 29.460 -0.246 0.000 1.420 188 W HN 0.458 nan 8.180 nan 0.000 0.516 189 I N 0.574 121.147 120.570 0.004 0.000 2.512 189 I HA 0.034 4.203 4.170 -0.000 0.000 0.247 189 I C 0.873 176.969 176.117 -0.035 0.000 1.094 189 I CA 1.008 62.269 61.300 -0.064 0.000 1.427 189 I CB 0.044 38.013 38.000 -0.053 0.000 1.149 189 I HN 0.246 nan 8.210 nan 0.000 0.438 190 T N 2.090 116.658 114.554 0.023 0.000 2.758 190 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 190 T C -0.690 173.965 174.700 -0.075 0.000 0.981 190 T CA -0.225 61.860 62.100 -0.026 0.000 0.965 190 T CB 1.678 70.540 68.868 -0.011 0.000 0.927 190 T HN -0.039 nan 8.240 nan 0.000 0.448 191 V N 6.817 126.589 119.914 -0.237 0.000 2.432 191 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 191 V C -2.431 173.368 176.094 -0.491 0.000 1.043 191 V CA -2.189 59.784 62.300 -0.544 0.000 0.925 191 V CB 0.738 32.180 31.823 -0.634 0.000 0.985 191 V HN 0.615 nan 8.190 nan 0.000 0.466 192 P HA 0.070 nan 4.420 nan 0.000 0.269 192 P C 0.599 177.695 177.300 -0.340 0.000 1.209 192 P CA 0.027 62.838 63.100 -0.481 0.000 0.776 192 P CB 0.548 31.899 31.700 -0.582 0.000 0.876 193 Q N 2.421 122.103 119.800 -0.198 0.000 2.197 193 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 193 Q C 1.214 177.141 176.000 -0.122 0.000 0.984 193 Q CA 2.739 58.467 55.803 -0.125 0.000 0.869 193 Q CB -0.577 28.115 28.738 -0.077 0.000 0.906 193 Q HN 0.538 nan 8.270 nan 0.000 0.426 194 S N 0.531 116.143 115.700 -0.146 0.000 2.402 194 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 194 S C 1.443 175.968 174.600 -0.125 0.000 1.021 194 S CA 0.975 59.108 58.200 -0.111 0.000 0.974 194 S CB -0.048 63.094 63.200 -0.096 0.000 0.800 194 S HN 0.336 nan 8.310 nan 0.000 0.484 195 E N 1.139 121.197 120.200 -0.236 0.000 2.385 195 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 195 E C 1.937 178.454 176.600 -0.139 0.000 1.013 195 E CA 0.310 56.568 56.400 -0.237 0.000 0.866 195 E CB -0.486 28.870 29.700 -0.574 0.000 0.832 195 E HN 0.451 nan 8.360 nan 0.000 0.500 196 Q N 1.801 121.532 119.800 -0.115 0.000 2.133 196 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 196 Q C 1.809 177.831 176.000 0.037 0.000 0.991 196 Q CA 2.417 58.213 55.803 -0.011 0.000 0.867 196 Q CB -0.222 28.501 28.738 -0.025 0.000 0.911 196 Q HN 0.403 nan 8.270 nan 0.000 0.417 197 K N -0.833 119.583 120.400 0.026 0.000 2.147 197 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 197 K C 1.223 177.863 176.600 0.066 0.000 1.049 197 K CA 1.672 57.988 56.287 0.047 0.000 0.936 197 K CB -0.116 32.406 32.500 0.038 0.000 0.722 197 K HN 0.072 nan 8.250 nan 0.000 0.446 198 D N -0.305 120.136 120.400 0.069 0.000 2.348 198 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 198 D C -0.362 176.010 176.300 0.120 0.000 0.998 198 D CA 0.344 54.396 54.000 0.086 0.000 0.873 198 D CB -0.039 40.816 40.800 0.091 0.000 0.925 198 D HN 0.173 nan 8.370 nan 0.000 0.524 199 Y N 2.766 123.028 120.300 -0.063 0.000 2.576 199 Y HA 0.357 4.907 4.550 -0.000 0.000 0.348 199 Y C 0.382 176.233 175.900 -0.081 0.000 1.212 199 Y CA -1.640 56.399 58.100 -0.102 0.000 1.683 199 Y CB -1.223 37.121 38.460 -0.193 0.000 1.484 199 Y HN -0.142 nan 8.280 nan 0.000 0.477 200 A N 4.935 127.854 122.820 0.164 0.000 2.609 200 A HA -0.041 4.278 4.320 -0.000 0.000 0.235 200 A C -0.389 177.218 177.584 0.039 0.000 1.092 200 A CA 0.278 52.362 52.037 0.079 0.000 0.780 200 A CB 0.130 19.089 19.000 -0.069 0.000 1.031 200 A HN 0.862 nan 8.150 nan 0.000 0.515 201 W N -0.767 120.532 121.300 -0.001 0.000 2.551 201 W HA 0.518 5.178 4.660 -0.000 0.000 0.330 201 W C 0.660 176.893 176.519 -0.477 0.000 1.063 201 W CA 0.086 57.258 57.345 -0.287 0.000 1.222 201 W CB 1.755 30.956 29.460 -0.432 0.000 1.349 201 W HN 0.958 nan 8.180 nan 0.000 0.536 202 G N 2.041 110.657 108.800 -0.306 0.000 2.372 202 G HA2 0.441 4.401 3.960 -0.000 0.000 0.283 202 G HA3 0.441 4.401 3.960 -0.000 0.000 0.283 202 G C -1.998 172.619 174.900 -0.473 0.000 1.177 202 G CA -0.341 44.410 45.100 -0.582 0.000 0.842 202 G HN 0.440 nan 8.290 nan 0.000 0.503 203 Y N 1.110 121.323 120.300 -0.145 0.000 2.338 203 Y HA 0.482 5.031 4.550 -0.000 0.000 0.328 203 Y C 0.616 176.504 175.900 -0.020 0.000 0.965 203 Y CA -0.706 57.357 58.100 -0.062 0.000 1.208 203 Y CB 1.880 40.303 38.460 -0.062 0.000 1.132 203 Y HN 0.447 nan 8.280 nan 0.000 0.469 204 R N 2.597 123.144 120.500 0.079 0.000 2.480 204 R HA 0.257 4.597 4.340 -0.000 0.000 0.306 204 R C -0.246 176.088 176.300 0.057 0.000 0.958 204 R CA -0.406 55.735 56.100 0.068 0.000 0.861 204 R CB 0.847 31.172 30.300 0.041 0.000 1.171 204 R HN 0.743 nan 8.270 nan 0.000 0.445 205 E N 2.181 122.414 120.200 0.055 0.000 2.604 205 E HA -0.268 4.082 4.350 -0.000 0.000 0.255 205 E C 0.414 177.038 176.600 0.039 0.000 1.164 205 E CA 1.351 57.774 56.400 0.038 0.000 0.737 205 E CB -1.239 28.474 29.700 0.022 0.000 1.317 205 E HN 1.162 nan 8.360 nan 0.000 0.417 206 G N -0.292 108.551 108.800 0.071 0.000 2.132 206 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.234 206 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.234 206 G C 0.070 175.041 174.900 0.118 0.000 0.989 206 G CA 0.695 45.848 45.100 0.088 0.000 0.676 206 G HN 0.288 nan 8.290 nan 0.000 0.522 207 K N 0.537 120.987 120.400 0.082 0.000 2.318 207 K HA 0.583 4.903 4.320 -0.000 0.000 0.249 207 K C -2.932 173.526 176.600 -0.236 0.000 0.942 207 K CA -2.154 54.106 56.287 -0.045 0.000 0.808 207 K CB 3.208 35.666 32.500 -0.069 0.000 1.189 207 K HN 0.027 nan 8.250 nan 0.000 0.428 208 P HA 0.134 nan 4.420 nan 0.000 0.293 208 P C -0.717 176.373 177.300 -0.351 0.000 1.300 208 P CA -0.450 62.173 63.100 -0.795 0.000 0.792 208 P CB 1.090 32.065 31.700 -1.207 0.000 0.925 209 V N 0.980 120.862 119.914 -0.053 0.000 3.130 209 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 209 V C -0.997 175.235 176.094 0.230 0.000 1.158 209 V CA -0.756 61.625 62.300 0.135 0.000 1.029 209 V CB 2.326 34.193 31.823 0.073 0.000 1.057 209 V HN 0.511 nan 8.190 nan 0.000 0.436 210 H N -0.110 119.075 119.070 0.193 0.000 2.806 210 H HA 0.633 5.189 4.556 -0.000 0.000 0.367 210 H C -0.465 174.936 175.328 0.121 0.000 1.136 210 H CA -0.590 55.499 56.048 0.067 0.000 1.178 210 H CB 2.101 31.752 29.762 -0.185 0.000 1.718 210 H HN 0.845 nan 8.280 nan 0.000 0.540 211 V N 2.076 122.154 119.914 0.274 0.000 2.901 211 V HA 0.117 4.237 4.120 -0.000 0.000 0.307 211 V C 0.426 176.613 176.094 0.155 0.000 1.084 211 V CA 0.531 62.942 62.300 0.185 0.000 1.184 211 V CB 1.077 33.009 31.823 0.181 0.000 0.941 211 V HN 0.771 nan 8.190 nan 0.000 0.493 212 S N 5.705 121.481 115.700 0.125 0.000 2.651 212 S HA 0.672 5.142 4.470 -0.000 0.000 0.291 212 S C -2.392 172.280 174.600 0.120 0.000 1.141 212 S CA -1.296 56.967 58.200 0.104 0.000 1.027 212 S CB 1.373 64.617 63.200 0.074 0.000 1.043 212 S HN 0.858 nan 8.310 nan 0.000 0.530 213 P HA 0.394 nan 4.420 nan 0.000 0.267 213 P C -0.417 176.940 177.300 0.095 0.000 1.201 213 P CA 0.074 63.218 63.100 0.073 0.000 0.775 213 P CB 0.350 32.075 31.700 0.042 0.000 0.854 214 G N 0.336 109.191 108.800 0.091 0.000 2.646 214 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 214 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 214 G C -1.865 173.054 174.900 0.031 0.000 1.445 214 G CA -0.540 44.626 45.100 0.109 0.000 0.814 214 G HN 0.307 nan 8.290 nan 0.000 0.495 215 Q N 0.654 120.467 119.800 0.021 0.000 2.274 215 Q HA 0.449 4.789 4.340 -0.000 0.000 0.256 215 Q C 0.515 176.494 176.000 -0.035 0.000 0.927 215 Q CA -0.371 55.422 55.803 -0.017 0.000 0.939 215 Q CB 1.392 30.129 28.738 -0.002 0.000 1.201 215 Q HN 0.715 nan 8.270 nan 0.000 0.426 216 L N 2.342 123.497 121.223 -0.113 0.000 3.610 216 L HA -0.262 4.078 4.340 -0.000 0.000 0.425 216 L C 0.802 177.448 176.870 -0.372 0.000 1.254 216 L CA 0.356 55.083 54.840 -0.188 0.000 0.874 216 L CB -1.228 40.801 42.059 -0.050 0.000 1.932 216 L HN 0.664 nan 8.230 nan 0.000 0.790 217 D N 0.361 120.487 120.400 -0.458 0.000 2.154 217 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 217 D C 1.897 177.708 176.300 -0.814 0.000 0.977 217 D CA 1.095 54.540 54.000 -0.924 0.000 0.869 217 D CB -0.186 40.345 40.800 -0.448 0.000 1.022 217 D HN 0.284 nan 8.370 nan 0.000 0.461 218 A N 0.740 123.280 122.820 -0.467 0.000 1.958 218 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 218 A C 2.109 179.439 177.584 -0.424 0.000 1.178 218 A CA 2.303 54.138 52.037 -0.337 0.000 0.642 218 A CB -0.762 18.130 19.000 -0.180 0.000 0.816 218 A HN 0.312 nan 8.150 nan 0.000 0.453 219 E N -0.650 119.148 120.200 -0.670 0.000 2.112 219 E HA 0.171 4.521 4.350 -0.000 0.000 0.190 219 E C 2.176 178.581 176.600 -0.324 0.000 0.979 219 E CA 1.202 57.162 56.400 -0.733 0.000 0.814 219 E CB -0.278 28.990 29.700 -0.719 0.000 0.762 219 E HN 0.592 nan 8.360 nan 0.000 0.460 220 A N -0.089 122.534 122.820 -0.329 0.000 1.901 220 A HA 0.031 4.351 4.320 -0.000 0.000 0.210 220 A C 1.149 178.721 177.584 -0.020 0.000 1.208 220 A CA 1.023 52.979 52.037 -0.135 0.000 0.644 220 A CB -0.157 18.800 19.000 -0.072 0.000 0.863 220 A HN 0.438 nan 8.150 nan 0.000 0.454 221 Y N -3.793 116.483 120.300 -0.040 0.000 2.888 221 Y HA 0.519 5.069 4.550 -0.000 0.000 0.260 221 Y C 1.011 176.876 175.900 -0.058 0.000 1.113 221 Y CA -0.208 57.877 58.100 -0.026 0.000 1.237 221 Y CB -0.288 38.175 38.460 0.005 0.000 1.307 221 Y HN 0.050 nan 8.280 nan 0.000 0.580 222 G N 0.913 109.615 108.800 -0.164 0.000 3.284 222 G HA2 0.314 4.274 3.960 -0.000 0.000 0.236 222 G HA3 0.314 4.274 3.960 -0.000 0.000 0.236 222 G C -0.151 174.652 174.900 -0.161 0.000 1.158 222 G CA 0.031 45.059 45.100 -0.121 0.000 0.774 222 G HN 0.132 nan 8.290 nan 0.000 0.545 223 V N 0.664 120.448 119.914 -0.217 0.000 2.649 223 V HA 0.398 4.517 4.120 -0.000 0.000 0.292 223 V C -0.434 175.487 176.094 -0.288 0.000 1.055 223 V CA -0.351 61.739 62.300 -0.349 0.000 1.023 223 V CB 1.524 32.954 31.823 -0.655 0.000 0.992 223 V HN 0.121 nan 8.190 nan 0.000 0.480 224 K N 2.770 123.004 120.400 -0.278 0.000 2.413 224 K HA 0.740 5.060 4.320 -0.000 0.000 0.257 224 K C -0.551 175.970 176.600 -0.133 0.000 0.946 224 K CA -0.178 55.968 56.287 -0.234 0.000 0.823 224 K CB 1.861 34.138 32.500 -0.370 0.000 1.109 224 K HN 0.658 nan 8.250 nan 0.000 0.427 225 S N 0.666 116.340 115.700 -0.044 0.000 2.651 225 S HA 0.713 5.183 4.470 -0.000 0.000 0.279 225 S C -1.032 173.683 174.600 0.190 0.000 1.148 225 S CA -0.655 57.566 58.200 0.036 0.000 0.837 225 S CB 0.952 64.137 63.200 -0.025 0.000 1.138 225 S HN 0.596 nan 8.310 nan 0.000 0.478 226 S N 0.869 116.686 115.700 0.195 0.000 2.687 226 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 226 S C 1.210 175.916 174.600 0.177 0.000 1.170 226 S CA -0.088 58.251 58.200 0.232 0.000 1.008 226 S CB 1.073 64.336 63.200 0.105 0.000 1.026 226 S HN 1.008 nan 8.310 nan 0.000 0.541 227 V N 2.180 122.199 119.914 0.175 0.000 2.392 227 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 227 V C 1.997 178.185 176.094 0.156 0.000 1.059 227 V CA 1.868 64.270 62.300 0.170 0.000 1.051 227 V CB -0.880 31.064 31.823 0.202 0.000 0.658 227 V HN 0.872 nan 8.190 nan 0.000 0.455 228 I N -0.138 120.436 120.570 0.007 0.000 2.202 228 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 228 I C 2.301 178.463 176.117 0.075 0.000 1.091 228 I CA 2.032 63.283 61.300 -0.081 0.000 1.368 228 I CB -0.646 37.185 38.000 -0.281 0.000 1.058 228 I HN 0.345 nan 8.210 nan 0.000 0.410 229 D N 0.582 121.040 120.400 0.097 0.000 2.117 229 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 229 D C 2.305 178.746 176.300 0.234 0.000 0.987 229 D CA 1.187 55.281 54.000 0.157 0.000 0.829 229 D CB -0.124 40.757 40.800 0.135 0.000 0.961 229 D HN 0.158 nan 8.370 nan 0.000 0.460 230 M N 0.292 120.035 119.600 0.238 0.000 2.159 230 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 230 M C 2.033 178.524 176.300 0.318 0.000 1.063 230 M CA 1.132 56.622 55.300 0.318 0.000 1.110 230 M CB -1.190 31.571 32.600 0.268 0.000 1.374 230 M HN -0.015 nan 8.290 nan 0.000 0.411 231 T N 0.011 114.728 114.554 0.272 0.000 2.788 231 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 231 T C 2.016 176.812 174.700 0.160 0.000 1.044 231 T CA 1.007 63.245 62.100 0.229 0.000 1.139 231 T CB -0.192 68.860 68.868 0.308 0.000 0.867 231 T HN 0.372 nan 8.240 nan 0.000 0.454 232 R N -0.159 120.454 120.500 0.187 0.000 2.073 232 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 232 R C 2.373 178.763 176.300 0.149 0.000 1.134 232 R CA 1.473 57.659 56.100 0.143 0.000 0.952 232 R CB -0.346 30.048 30.300 0.157 0.000 0.850 232 R HN 0.552 nan 8.270 nan 0.000 0.433 233 W N 0.965 122.284 121.300 0.032 0.000 2.333 233 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 233 W C 1.645 178.138 176.519 -0.043 0.000 1.215 233 W CA 1.445 58.794 57.345 0.007 0.000 1.278 233 W CB -0.243 29.261 29.460 0.074 0.000 1.154 233 W HN -0.091 nan 8.180 nan 0.000 0.486 234 V N 1.184 121.055 119.914 -0.071 0.000 2.343 234 V HA -0.344 3.775 4.120 -0.000 0.000 0.247 234 V C 2.435 178.165 176.094 -0.607 0.000 1.051 234 V CA 2.311 64.396 62.300 -0.358 0.000 1.036 234 V CB -1.058 30.727 31.823 -0.063 0.000 0.654 234 V HN 0.251 nan 8.190 nan 0.000 0.451 235 Q N -0.560 119.043 119.800 -0.329 0.000 2.084 235 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 235 Q C 2.417 178.199 176.000 -0.364 0.000 0.978 235 Q CA 1.811 57.426 55.803 -0.314 0.000 0.844 235 Q CB -0.373 28.267 28.738 -0.163 0.000 0.898 235 Q HN 0.692 nan 8.270 nan 0.000 0.426 236 A N 1.294 123.909 122.820 -0.342 0.000 1.877 236 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 236 A C 1.758 179.062 177.584 -0.466 0.000 1.186 236 A CA 1.522 53.359 52.037 -0.333 0.000 0.620 236 A CB -0.567 18.259 19.000 -0.290 0.000 0.822 236 A HN 0.356 nan 8.150 nan 0.000 0.443 237 N N -0.976 117.311 118.700 -0.688 0.000 2.244 237 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 237 N C 1.798 176.782 175.510 -0.875 0.000 1.016 237 N CA 1.668 54.245 53.050 -0.788 0.000 0.866 237 N CB -0.215 37.684 38.487 -0.979 0.000 0.980 237 N HN 0.639 nan 8.380 nan 0.000 0.430 238 M N 0.604 119.538 119.600 -1.110 0.000 2.229 238 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 238 M C -0.598 175.452 176.300 -0.417 0.000 1.063 238 M CA 1.488 56.254 55.300 -0.889 0.000 1.114 238 M CB 0.391 32.502 32.600 -0.815 0.000 1.387 238 M HN -0.201 nan 8.290 nan 0.000 0.420 239 D N -0.450 119.730 120.400 -0.366 0.000 2.337 239 D HA 0.373 5.013 4.640 -0.000 0.000 0.238 239 D C 0.042 176.213 176.300 -0.216 0.000 1.331 239 D CA 0.213 54.069 54.000 -0.240 0.000 0.967 239 D CB 1.132 41.812 40.800 -0.201 0.000 1.382 239 D HN 0.219 nan 8.370 nan 0.000 0.549 240 A N 1.940 124.645 122.820 -0.192 0.000 2.248 240 A HA -0.025 4.295 4.320 -0.000 0.000 0.210 240 A C 2.060 179.575 177.584 -0.115 0.000 1.174 240 A CA 0.819 52.761 52.037 -0.157 0.000 0.750 240 A CB -0.109 18.814 19.000 -0.129 0.000 0.780 240 A HN 0.443 nan 8.150 nan 0.000 0.478 241 S N 0.162 115.796 115.700 -0.110 0.000 2.383 241 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 241 S C 2.229 176.783 174.600 -0.077 0.000 1.030 241 S CA 1.658 59.807 58.200 -0.085 0.000 1.002 241 S CB -0.321 62.830 63.200 -0.082 0.000 0.829 241 S HN 0.934 nan 8.310 nan 0.000 0.467 242 Q N 1.128 120.875 119.800 -0.088 0.000 2.170 242 Q HA -0.034 4.305 4.340 -0.000 0.000 0.203 242 Q C 1.038 177.001 176.000 -0.062 0.000 0.976 242 Q CA 1.051 56.809 55.803 -0.075 0.000 0.858 242 Q CB -0.643 28.044 28.738 -0.085 0.000 0.907 242 Q HN 0.452 nan 8.270 nan 0.000 0.433 243 V N 1.047 120.921 119.914 -0.068 0.000 2.572 243 V HA -0.029 4.091 4.120 -0.000 0.000 0.291 243 V C 0.660 176.731 176.094 -0.038 0.000 1.039 243 V CA 0.078 62.349 62.300 -0.048 0.000 1.055 243 V CB 1.447 33.240 31.823 -0.050 0.000 0.969 243 V HN 0.387 nan 8.190 nan 0.000 0.482 244 Q N 2.446 122.230 119.800 -0.027 0.000 2.402 244 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 244 Q C 0.385 176.376 176.000 -0.016 0.000 0.919 244 Q CA 0.037 55.827 55.803 -0.022 0.000 0.923 244 Q CB 0.318 29.045 28.738 -0.019 0.000 1.048 244 Q HN 0.776 nan 8.270 nan 0.000 0.515 245 E N 2.271 122.464 120.200 -0.011 0.000 1.944 245 E HA -0.035 4.315 4.350 -0.000 0.000 0.272 245 E C 0.499 177.095 176.600 -0.006 0.000 1.195 245 E CA 0.097 56.494 56.400 -0.005 0.000 0.926 245 E CB 0.406 30.108 29.700 0.003 0.000 1.051 245 E HN 0.150 nan 8.360 nan 0.000 0.404 246 K N 1.815 122.210 120.400 -0.007 0.000 2.049 246 K HA -0.266 4.054 4.320 -0.000 0.000 0.219 246 K C 1.694 178.293 176.600 -0.002 0.000 1.056 246 K CA 2.501 58.784 56.287 -0.007 0.000 0.946 246 K CB -0.161 32.335 32.500 -0.006 0.000 0.723 246 K HN 0.517 nan 8.250 nan 0.000 0.453 247 T N -0.217 114.340 114.554 0.004 0.000 2.867 247 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 247 T C 1.929 176.638 174.700 0.016 0.000 1.057 247 T CA 0.927 63.033 62.100 0.011 0.000 1.136 247 T CB -0.195 68.680 68.868 0.013 0.000 0.874 247 T HN 0.135 nan 8.240 nan 0.000 0.466 248 L N 1.428 122.659 121.223 0.013 0.000 2.017 248 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 248 L C 2.769 179.645 176.870 0.009 0.000 1.073 248 L CA 1.901 56.753 54.840 0.020 0.000 0.745 248 L CB -1.278 40.794 42.059 0.021 0.000 0.894 248 L HN 0.412 nan 8.230 nan 0.000 0.432 249 Q N -1.070 118.724 119.800 -0.009 0.000 2.124 249 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 249 Q C 2.066 178.054 176.000 -0.019 0.000 0.977 249 Q CA 1.952 57.737 55.803 -0.029 0.000 0.850 249 Q CB -0.012 28.706 28.738 -0.034 0.000 0.901 249 Q HN 0.695 nan 8.270 nan 0.000 0.429 250 Q N -0.520 119.279 119.800 -0.001 0.000 2.016 250 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 250 Q C 2.145 178.165 176.000 0.033 0.000 0.978 250 Q CA 1.149 56.958 55.803 0.010 0.000 0.833 250 Q CB -0.412 28.335 28.738 0.014 0.000 0.895 250 Q HN 0.527 nan 8.270 nan 0.000 0.427 251 G N 1.627 110.456 108.800 0.047 0.000 2.599 251 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 251 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 251 G C 1.418 176.371 174.900 0.088 0.000 1.193 251 G CA 1.281 46.430 45.100 0.082 0.000 0.778 251 G HN 0.228 nan 8.290 nan 0.000 0.589 252 I N 0.445 121.042 120.570 0.045 0.000 2.068 252 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 252 I C 2.800 178.929 176.117 0.020 0.000 1.046 252 I CA 2.017 63.322 61.300 0.008 0.000 1.306 252 I CB -0.342 37.602 38.000 -0.093 0.000 1.023 252 I HN 0.211 nan 8.210 nan 0.000 0.399 253 E N 0.327 120.523 120.200 -0.008 0.000 2.130 253 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 253 E C 2.189 178.810 176.600 0.034 0.000 0.998 253 E CA 1.311 57.706 56.400 -0.009 0.000 0.806 253 E CB -0.129 29.556 29.700 -0.025 0.000 0.738 253 E HN 0.413 nan 8.360 nan 0.000 0.459 254 L N -0.325 120.944 121.223 0.076 0.000 2.056 254 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 254 L C 2.503 179.524 176.870 0.251 0.000 1.078 254 L CA 0.964 55.884 54.840 0.133 0.000 0.749 254 L CB -0.695 41.457 42.059 0.154 0.000 0.901 254 L HN 0.197 nan 8.230 nan 0.000 0.433 255 A N -0.487 122.481 122.820 0.247 0.000 2.042 255 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 255 A C 2.055 179.865 177.584 0.376 0.000 1.167 255 A CA 1.674 53.911 52.037 0.332 0.000 0.649 255 A CB -0.429 18.784 19.000 0.354 0.000 0.809 255 A HN 0.541 nan 8.150 nan 0.000 0.457 256 Q N -0.489 119.448 119.800 0.227 0.000 2.246 256 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 256 Q C -0.074 175.971 176.000 0.075 0.000 0.883 256 Q CA -0.319 55.556 55.803 0.119 0.000 0.952 256 Q CB 0.357 29.080 28.738 -0.025 0.000 1.078 256 Q HN 0.511 nan 8.270 nan 0.000 0.493 257 S N 0.444 116.197 115.700 0.089 0.000 2.632 257 S HA 0.355 4.825 4.470 -0.000 0.000 0.271 257 S C -0.141 174.377 174.600 -0.137 0.000 1.260 257 S CA -0.533 57.591 58.200 -0.127 0.000 1.010 257 S CB 0.670 63.665 63.200 -0.341 0.000 0.965 257 S HN 0.224 nan 8.310 nan 0.000 0.534 258 R N 1.524 121.893 120.500 -0.218 0.000 2.207 258 R HA 0.257 4.597 4.340 -0.000 0.000 0.334 258 R C -0.605 175.588 176.300 -0.178 0.000 1.013 258 R CA -0.160 55.910 56.100 -0.049 0.000 0.858 258 R CB 0.373 30.625 30.300 -0.081 0.000 1.094 258 R HN 0.665 nan 8.270 nan 0.000 0.457 259 Y N 0.569 120.893 120.300 0.040 0.000 2.481 259 Y HA 0.203 4.753 4.550 -0.000 0.000 0.258 259 Y C -0.136 175.508 175.900 -0.426 0.000 1.103 259 Y CA -0.250 57.746 58.100 -0.173 0.000 1.287 259 Y CB 0.541 38.929 38.460 -0.121 0.000 1.108 259 Y HN 0.500 nan 8.280 nan 0.000 0.529 260 W N -0.569 120.881 121.300 0.249 0.000 3.248 260 W HA 0.530 5.190 4.660 -0.000 0.000 0.311 260 W C -0.863 175.757 176.519 0.169 0.000 1.258 260 W CA -1.336 56.113 57.345 0.173 0.000 1.191 260 W CB 1.091 30.631 29.460 0.134 0.000 1.389 260 W HN -0.474 nan 8.180 nan 0.000 0.561 261 R N 1.949 122.650 120.500 0.335 0.000 2.480 261 R HA 0.753 5.093 4.340 -0.000 0.000 0.306 261 R C -1.461 174.863 176.300 0.041 0.000 0.958 261 R CA -0.589 55.544 56.100 0.055 0.000 0.861 261 R CB 0.865 31.155 30.300 -0.017 0.000 1.171 261 R HN 0.568 nan 8.270 nan 0.000 0.445 262 I N 5.716 126.246 120.570 -0.067 0.000 2.833 262 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 262 I C 0.794 176.849 176.117 -0.102 0.000 1.287 262 I CA 0.294 61.569 61.300 -0.042 0.000 1.046 262 I CB 1.491 39.493 38.000 0.003 0.000 1.612 262 I HN 1.053 nan 8.210 nan 0.000 0.585 263 G N 2.992 111.721 108.800 -0.118 0.000 2.779 263 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.284 263 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.284 263 G C 0.680 175.470 174.900 -0.183 0.000 1.326 263 G CA 0.527 45.558 45.100 -0.114 0.000 0.983 263 G HN 0.364 nan 8.290 nan 0.000 0.555 264 D N 0.859 121.164 120.400 -0.158 0.000 2.360 264 D HA 0.288 4.928 4.640 -0.000 0.000 0.210 264 D C 1.215 177.403 176.300 -0.188 0.000 1.047 264 D CA 0.313 54.228 54.000 -0.142 0.000 0.854 264 D CB 0.213 40.968 40.800 -0.075 0.000 0.936 264 D HN 0.380 nan 8.370 nan 0.000 0.514 265 M N 0.311 119.775 119.600 -0.228 0.000 2.478 265 M HA 0.333 4.813 4.480 -0.000 0.000 0.327 265 M C -1.432 174.666 176.300 -0.337 0.000 1.187 265 M CA -0.548 54.679 55.300 -0.122 0.000 1.022 265 M CB 1.361 33.975 32.600 0.023 0.000 1.629 265 M HN -0.203 nan 8.290 nan 0.000 0.461 266 Y N 1.599 121.998 120.300 0.164 0.000 2.376 266 Y HA 0.347 4.897 4.550 -0.000 0.000 0.340 266 Y C -0.442 175.611 175.900 0.255 0.000 0.965 266 Y CA -0.741 57.474 58.100 0.191 0.000 1.078 266 Y CB 1.761 40.306 38.460 0.141 0.000 1.193 266 Y HN 0.567 nan 8.280 nan 0.000 0.452 267 Q N 1.933 122.001 119.800 0.445 0.000 2.279 267 Q HA 0.547 4.887 4.340 -0.000 0.000 0.256 267 Q C 0.057 176.348 176.000 0.484 0.000 0.937 267 Q CA -0.097 55.963 55.803 0.429 0.000 0.933 267 Q CB 1.156 30.140 28.738 0.410 0.000 1.189 267 Q HN 0.896 nan 8.270 nan 0.000 0.417 268 G N 2.584 111.633 108.800 0.415 0.000 2.736 268 G HA2 0.482 4.442 3.960 -0.000 0.000 0.229 268 G HA3 0.482 4.442 3.960 -0.000 0.000 0.229 268 G C -0.990 174.039 174.900 0.214 0.000 1.380 268 G CA -0.795 44.575 45.100 0.449 0.000 1.040 268 G HN 0.585 nan 8.290 nan 0.000 0.568 269 L N 1.294 122.648 121.223 0.219 0.000 2.288 269 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 269 L C 1.345 178.305 176.870 0.150 0.000 1.072 269 L CA 0.663 55.517 54.840 0.024 0.000 0.862 269 L CB 0.431 42.495 42.059 0.008 0.000 1.245 269 L HN 1.073 nan 8.230 nan 0.000 0.432 270 G N 2.251 111.111 108.800 0.100 0.000 4.526 270 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 270 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 270 G C 0.106 175.125 174.900 0.199 0.000 1.428 270 G CA -0.161 45.008 45.100 0.114 0.000 0.928 270 G HN 0.490 nan 8.290 nan 0.000 0.639 271 W N 2.098 123.550 121.300 0.254 0.000 2.186 271 W HA 0.503 5.163 4.660 -0.000 0.000 0.355 271 W C 0.988 177.673 176.519 0.278 0.000 1.293 271 W CA 0.537 58.030 57.345 0.246 0.000 1.316 271 W CB 0.204 29.770 29.460 0.177 0.000 1.212 271 W HN 0.462 nan 8.180 nan 0.000 0.610 272 E N 0.596 121.160 120.200 0.607 0.000 2.367 272 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 272 E C -1.060 175.782 176.600 0.403 0.000 0.903 272 E CA -1.095 55.609 56.400 0.506 0.000 0.764 272 E CB 2.189 32.215 29.700 0.543 0.000 1.252 272 E HN 0.243 nan 8.360 nan 0.000 0.446 273 M N 1.846 121.634 119.600 0.313 0.000 2.520 273 M HA 0.470 4.949 4.480 -0.000 0.000 0.283 273 M C -1.847 174.626 176.300 0.288 0.000 1.237 273 M CA -0.369 55.064 55.300 0.222 0.000 0.885 273 M CB 2.023 34.761 32.600 0.230 0.000 1.727 273 M HN 0.312 nan 8.290 nan 0.000 0.468 274 L N 0.805 122.176 121.223 0.246 0.000 2.350 274 L HA 0.557 4.897 4.340 -0.000 0.000 0.260 274 L C -0.562 176.472 176.870 0.272 0.000 1.015 274 L CA -0.532 54.468 54.840 0.268 0.000 0.821 274 L CB 2.311 44.434 42.059 0.106 0.000 1.370 274 L HN 0.629 nan 8.230 nan 0.000 0.416 275 N N 0.286 119.144 118.700 0.264 0.000 2.492 275 N HA 0.154 4.894 4.740 -0.000 0.000 0.262 275 N C -1.453 174.194 175.510 0.229 0.000 1.202 275 N CA -0.084 53.090 53.050 0.208 0.000 0.926 275 N CB 0.673 39.258 38.487 0.163 0.000 1.078 275 N HN 0.487 nan 8.380 nan 0.000 0.454 276 W N 5.343 126.708 121.300 0.107 0.000 2.469 276 W HA 0.404 5.064 4.660 -0.000 0.000 0.320 276 W C -2.061 174.518 176.519 0.099 0.000 1.086 276 W CA -1.705 55.724 57.345 0.140 0.000 1.211 276 W CB 0.705 30.266 29.460 0.169 0.000 1.298 276 W HN 0.383 nan 8.180 nan 0.000 0.525 277 P HA 0.212 nan 4.420 nan 0.000 0.274 277 P C -1.535 175.534 177.300 -0.384 0.000 1.246 277 P CA -0.233 62.137 63.100 -1.216 0.000 0.795 277 P CB 2.112 33.157 31.700 -1.091 0.000 1.006 278 V N 0.988 120.775 119.914 -0.211 0.000 2.769 278 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 278 V C -0.323 175.637 176.094 -0.224 0.000 1.061 278 V CA -1.033 61.170 62.300 -0.162 0.000 0.931 278 V CB 2.058 33.772 31.823 -0.182 0.000 1.010 278 V HN 0.521 nan 8.190 nan 0.000 0.433 279 K N 4.332 124.549 120.400 -0.305 0.000 2.297 279 K HA 0.627 4.947 4.320 -0.000 0.000 0.286 279 K C 0.925 177.141 176.600 -0.639 0.000 1.053 279 K CA 0.697 56.761 56.287 -0.371 0.000 0.940 279 K CB 1.255 33.609 32.500 -0.244 0.000 1.019 279 K HN 0.802 nan 8.250 nan 0.000 0.475 280 A N 3.670 125.926 122.820 -0.941 0.000 1.859 280 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 280 A C 1.828 179.031 177.584 -0.635 0.000 1.198 280 A CA 2.405 53.714 52.037 -1.214 0.000 0.629 280 A CB -1.096 17.130 19.000 -1.289 0.000 0.830 280 A HN 1.023 nan 8.150 nan 0.000 0.446 281 D N -0.617 119.530 120.400 -0.423 0.000 2.170 281 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 281 D C 2.146 178.298 176.300 -0.247 0.000 1.004 281 D CA 1.925 55.761 54.000 -0.272 0.000 0.860 281 D CB 0.024 40.708 40.800 -0.194 0.000 0.931 281 D HN 0.473 nan 8.370 nan 0.000 0.448 282 S N 0.026 115.566 115.700 -0.268 0.000 2.365 282 S HA -0.237 4.232 4.470 -0.000 0.000 0.221 282 S C 2.242 176.736 174.600 -0.176 0.000 1.037 282 S CA 1.715 59.792 58.200 -0.205 0.000 1.060 282 S CB -0.812 62.263 63.200 -0.208 0.000 0.974 282 S HN 0.573 nan 8.310 nan 0.000 0.427 283 I N 0.035 120.455 120.570 -0.251 0.000 2.394 283 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 283 I C 2.059 178.108 176.117 -0.114 0.000 1.136 283 I CA 1.232 62.450 61.300 -0.137 0.000 1.425 283 I CB -0.605 37.262 38.000 -0.221 0.000 1.079 283 I HN 0.171 nan 8.210 nan 0.000 0.425 284 I N 1.041 121.493 120.570 -0.197 0.000 2.193 284 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 284 I C 2.741 178.790 176.117 -0.113 0.000 1.084 284 I CA 1.188 62.400 61.300 -0.148 0.000 1.365 284 I CB -0.527 37.372 38.000 -0.167 0.000 1.064 284 I HN 0.152 nan 8.210 nan 0.000 0.410 285 S N 0.920 116.549 115.700 -0.118 0.000 2.387 285 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 285 S C 2.066 176.622 174.600 -0.073 0.000 1.035 285 S CA 1.577 59.722 58.200 -0.092 0.000 1.014 285 S CB -0.694 62.449 63.200 -0.096 0.000 0.836 285 S HN 0.673 nan 8.310 nan 0.000 0.466 286 G N 0.059 108.821 108.800 -0.064 0.000 2.448 286 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 286 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 286 G C 1.555 176.429 174.900 -0.043 0.000 1.135 286 G CA 0.854 45.932 45.100 -0.036 0.000 0.784 286 G HN 0.501 nan 8.290 nan 0.000 0.543 287 S N -0.139 115.525 115.700 -0.059 0.000 2.383 287 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 287 S C 1.100 175.635 174.600 -0.109 0.000 1.026 287 S CA 0.048 58.190 58.200 -0.096 0.000 0.981 287 S CB -0.199 62.931 63.200 -0.117 0.000 0.818 287 S HN 0.492 nan 8.310 nan 0.000 0.472 288 D N 1.312 121.659 120.400 -0.089 0.000 2.450 288 D HA 0.002 4.642 4.640 -0.000 0.000 0.247 288 D C 1.340 177.593 176.300 -0.078 0.000 1.162 288 D CA 0.380 54.333 54.000 -0.078 0.000 0.879 288 D CB 1.199 41.961 40.800 -0.064 0.000 1.163 288 D HN 0.281 nan 8.370 nan 0.000 0.472 289 S N 4.106 119.760 115.700 -0.076 0.000 2.407 289 S HA -0.309 4.161 4.470 -0.000 0.000 0.235 289 S C 1.778 176.348 174.600 -0.051 0.000 1.036 289 S CA 1.752 59.909 58.200 -0.071 0.000 1.013 289 S CB -0.229 62.937 63.200 -0.056 0.000 0.820 289 S HN 0.688 nan 8.310 nan 0.000 0.476 290 K N 0.505 120.880 120.400 -0.043 0.000 2.074 290 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 290 K C 1.692 178.272 176.600 -0.033 0.000 1.048 290 K CA 2.103 58.371 56.287 -0.032 0.000 0.926 290 K CB -0.204 32.277 32.500 -0.031 0.000 0.713 290 K HN 0.439 nan 8.250 nan 0.000 0.444 291 V N 0.032 119.920 119.914 -0.044 0.000 2.627 291 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 291 V C 2.306 178.369 176.094 -0.053 0.000 1.077 291 V CA 0.998 63.272 62.300 -0.043 0.000 1.103 291 V CB -0.484 31.312 31.823 -0.044 0.000 0.802 291 V HN 0.433 nan 8.190 nan 0.000 0.482 292 A N 0.364 123.136 122.820 -0.080 0.000 1.929 292 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 292 A C 1.955 179.453 177.584 -0.143 0.000 1.211 292 A CA 2.332 54.287 52.037 -0.137 0.000 0.657 292 A CB -0.591 18.297 19.000 -0.187 0.000 0.827 292 A HN 0.410 nan 8.150 nan 0.000 0.462 293 L N -1.498 119.673 121.223 -0.087 0.000 2.607 293 L HA 0.411 4.751 4.340 -0.000 0.000 0.228 293 L C 1.159 178.038 176.870 0.015 0.000 1.123 293 L CA 0.362 55.185 54.840 -0.028 0.000 0.890 293 L CB -0.844 41.200 42.059 -0.025 0.000 1.103 293 L HN 0.407 nan 8.230 nan 0.000 0.468 294 A N -0.337 122.485 122.820 0.003 0.000 2.286 294 A HA 0.738 5.058 4.320 -0.000 0.000 0.286 294 A C 0.271 177.859 177.584 0.008 0.000 1.097 294 A CA -0.090 51.957 52.037 0.017 0.000 0.821 294 A CB 0.418 19.416 19.000 -0.003 0.000 1.076 294 A HN 0.224 nan 8.150 nan 0.000 0.490 295 A N 1.684 124.510 122.820 0.010 0.000 2.395 295 A HA 0.560 4.880 4.320 -0.000 0.000 0.286 295 A C -0.310 177.175 177.584 -0.165 0.000 1.193 295 A CA 0.006 51.981 52.037 -0.103 0.000 0.852 295 A CB -0.552 18.347 19.000 -0.169 0.000 1.118 295 A HN 0.719 nan 8.150 nan 0.000 0.524 296 L N 4.982 126.102 121.223 -0.173 0.000 2.365 296 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 296 L C -2.202 174.555 176.870 -0.188 0.000 1.000 296 L CA -2.276 52.478 54.840 -0.144 0.000 0.819 296 L CB 2.634 44.646 42.059 -0.078 0.000 1.284 296 L HN 0.509 nan 8.230 nan 0.000 0.418 297 P HA 0.063 nan 4.420 nan 0.000 0.267 297 P C -0.899 176.353 177.300 -0.079 0.000 1.205 297 P CA -0.162 62.844 63.100 -0.155 0.000 0.765 297 P CB 1.198 32.830 31.700 -0.112 0.000 0.828 298 A N 4.231 127.013 122.820 -0.063 0.000 2.274 298 A HA 0.468 4.788 4.320 -0.000 0.000 0.309 298 A C -0.226 177.510 177.584 0.252 0.000 1.226 298 A CA -0.622 51.447 52.037 0.053 0.000 0.853 298 A CB 0.646 19.527 19.000 -0.197 0.000 1.146 298 A HN 0.383 nan 8.150 nan 0.000 0.518 299 V N 3.490 123.592 119.914 0.312 0.000 2.347 299 V HA 0.203 4.323 4.120 -0.000 0.000 0.280 299 V C 0.496 176.773 176.094 0.306 0.000 1.021 299 V CA -0.527 61.933 62.300 0.266 0.000 0.847 299 V CB 1.168 33.074 31.823 0.140 0.000 0.990 299 V HN 1.049 nan 8.190 nan 0.000 0.444 300 E N 2.823 123.121 120.200 0.164 0.000 2.415 300 E HA 0.245 4.595 4.350 -0.000 0.000 0.262 300 E C -0.999 175.488 176.600 -0.188 0.000 1.038 300 E CA -0.040 56.206 56.400 -0.258 0.000 0.921 300 E CB 1.180 30.652 29.700 -0.380 0.000 0.950 300 E HN 0.480 nan 8.360 nan 0.000 0.438 301 V N 4.997 124.723 119.914 -0.313 0.000 2.357 301 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 301 V C -0.570 175.367 176.094 -0.260 0.000 1.015 301 V CA -0.537 61.650 62.300 -0.188 0.000 0.827 301 V CB 0.907 32.670 31.823 -0.100 0.000 1.018 301 V HN 0.638 nan 8.190 nan 0.000 0.432 302 N N 5.381 123.967 118.700 -0.191 0.000 2.480 302 N HA 0.554 5.294 4.740 -0.000 0.000 0.289 302 N C -2.365 173.078 175.510 -0.110 0.000 1.073 302 N CA -1.031 51.920 53.050 -0.164 0.000 0.885 302 N CB 2.467 40.862 38.487 -0.154 0.000 1.421 302 N HN 0.513 nan 8.380 nan 0.000 0.503 303 P HA 0.276 nan 4.420 nan 0.000 0.272 303 P C -2.791 174.400 177.300 -0.181 0.000 1.223 303 P CA -0.769 62.255 63.100 -0.126 0.000 0.784 303 P CB -0.031 31.612 31.700 -0.095 0.000 0.923 304 P HA 0.012 nan 4.420 nan 0.000 0.264 304 P C -0.286 176.831 177.300 -0.304 0.000 1.179 304 P CA 0.344 63.199 63.100 -0.409 0.000 0.763 304 P CB 0.086 31.355 31.700 -0.719 0.000 0.806 305 A N 5.323 127.978 122.820 -0.274 0.000 2.388 305 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 305 A C -2.112 175.347 177.584 -0.209 0.000 1.095 305 A CA -1.334 50.582 52.037 -0.202 0.000 0.791 305 A CB -0.841 18.050 19.000 -0.182 0.000 1.029 305 A HN 0.377 nan 8.150 nan 0.000 0.489 306 P HA 0.292 nan 4.420 nan 0.000 0.272 306 P C -0.166 177.060 177.300 -0.123 0.000 1.254 306 P CA -0.015 63.008 63.100 -0.128 0.000 0.795 306 P CB 0.465 32.107 31.700 -0.097 0.000 1.022 307 A N 0.460 123.222 122.820 -0.096 0.000 2.371 307 A HA 0.516 4.836 4.320 -0.000 0.000 0.257 307 A C -0.094 177.440 177.584 -0.083 0.000 1.089 307 A CA -0.183 51.802 52.037 -0.086 0.000 0.794 307 A CB -0.249 18.709 19.000 -0.069 0.000 1.029 307 A HN 0.417 nan 8.150 nan 0.000 0.488 308 V N -0.021 119.844 119.914 -0.081 0.000 2.735 308 V HA 0.539 4.658 4.120 -0.000 0.000 0.310 308 V C 0.672 176.735 176.094 -0.052 0.000 1.061 308 V CA -0.958 61.304 62.300 -0.063 0.000 0.913 308 V CB 1.661 33.447 31.823 -0.062 0.000 1.005 308 V HN 0.793 nan 8.190 nan 0.000 0.428 309 K N 2.874 123.245 120.400 -0.048 0.000 2.032 309 K HA 0.078 4.398 4.320 -0.000 0.000 0.209 309 K C 1.321 177.885 176.600 -0.060 0.000 1.048 309 K CA 1.934 58.181 56.287 -0.067 0.000 0.927 309 K CB -0.633 31.825 32.500 -0.071 0.000 0.712 309 K HN 1.105 nan 8.250 nan 0.000 0.441 310 A N 1.952 124.789 122.820 0.028 0.000 2.915 310 A HA 0.316 4.636 4.320 -0.000 0.000 0.292 310 A C -0.579 177.149 177.584 0.240 0.000 1.632 310 A CA -0.016 52.141 52.037 0.200 0.000 1.337 310 A CB -0.216 18.977 19.000 0.322 0.000 1.111 310 A HN 0.106 nan 8.150 nan 0.000 0.569 311 S N 1.082 116.890 115.700 0.179 0.000 2.556 311 S HA 0.544 5.013 4.470 -0.000 0.000 0.271 311 S C -1.306 173.416 174.600 0.203 0.000 1.135 311 S CA -0.578 57.730 58.200 0.179 0.000 0.858 311 S CB 1.256 64.462 63.200 0.009 0.000 1.114 311 S HN 0.714 nan 8.310 nan 0.000 0.468 312 W N 3.865 125.189 121.300 0.041 0.000 2.299 312 W HA 0.581 5.240 4.660 -0.000 0.000 0.319 312 W C -1.883 174.499 176.519 -0.229 0.000 1.008 312 W CA -0.760 56.570 57.345 -0.024 0.000 1.384 312 W CB 0.590 30.130 29.460 0.133 0.000 1.220 312 W HN 0.401 nan 8.180 nan 0.000 0.402 313 V N 7.739 127.358 119.914 -0.491 0.000 2.394 313 V HA 0.458 4.578 4.120 -0.000 0.000 0.282 313 V C 0.191 175.971 176.094 -0.523 0.000 1.031 313 V CA -0.216 61.720 62.300 -0.607 0.000 0.881 313 V CB 0.904 31.974 31.823 -1.255 0.000 0.982 313 V HN 0.649 nan 8.190 nan 0.000 0.451 314 H N 2.479 121.576 119.070 0.045 0.000 2.918 314 H HA 0.879 5.435 4.556 -0.000 0.000 0.303 314 H C -1.553 174.049 175.328 0.456 0.000 1.380 314 H CA -1.311 54.869 56.048 0.220 0.000 1.134 314 H CB 2.117 32.082 29.762 0.338 0.000 1.842 314 H HN 0.389 nan 8.280 nan 0.000 0.533 315 K N 1.534 122.155 120.400 0.367 0.000 2.575 315 K HA 0.226 4.546 4.320 -0.000 0.000 0.255 315 K C -1.054 175.670 176.600 0.208 0.000 0.953 315 K CA -0.110 56.303 56.287 0.209 0.000 0.840 315 K CB 1.999 34.587 32.500 0.147 0.000 1.303 315 K HN 0.972 nan 8.250 nan 0.000 0.438 316 T N -0.441 114.213 114.554 0.167 0.000 2.912 316 T HA 0.914 5.264 4.350 -0.000 0.000 0.280 316 T C 0.348 175.125 174.700 0.129 0.000 0.989 316 T CA -0.526 61.694 62.100 0.201 0.000 0.995 316 T CB 1.706 70.594 68.868 0.032 0.000 1.077 316 T HN 0.571 nan 8.240 nan 0.000 0.531 317 G N -0.219 108.648 108.800 0.112 0.000 2.732 317 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 317 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 317 G C -1.361 173.593 174.900 0.089 0.000 1.448 317 G CA -0.757 44.410 45.100 0.111 0.000 0.911 317 G HN 0.851 nan 8.290 nan 0.000 0.528 318 S N -1.131 114.622 115.700 0.089 0.000 2.671 318 S HA 0.948 5.418 4.470 -0.000 0.000 0.277 318 S C -0.221 174.437 174.600 0.097 0.000 1.165 318 S CA -0.206 58.048 58.200 0.090 0.000 0.822 318 S CB 2.225 65.449 63.200 0.040 0.000 1.150 318 S HN 1.425 nan 8.310 nan 0.000 0.479 319 T N -2.000 112.629 114.554 0.125 0.000 2.649 319 T HA 0.550 4.900 4.350 -0.000 0.000 0.305 319 T C 1.024 175.801 174.700 0.130 0.000 1.409 319 T CA -0.253 61.920 62.100 0.121 0.000 1.021 319 T CB 0.473 69.477 68.868 0.226 0.000 1.726 319 T HN 0.638 nan 8.240 nan 0.000 0.475 320 G N 0.002 108.882 108.800 0.132 0.000 2.434 320 G HA2 0.245 4.205 3.960 -0.000 0.000 0.214 320 G HA3 0.245 4.205 3.960 -0.000 0.000 0.214 320 G C 1.330 176.314 174.900 0.139 0.000 1.202 320 G CA 0.778 45.943 45.100 0.108 0.000 0.788 320 G HN 1.139 nan 8.290 nan 0.000 0.539 321 G N -1.098 107.821 108.800 0.198 0.000 3.088 321 G HA2 0.452 4.412 3.960 -0.000 0.000 0.217 321 G HA3 0.452 4.412 3.960 -0.000 0.000 0.217 321 G C -0.049 174.931 174.900 0.132 0.000 1.159 321 G CA -0.392 44.779 45.100 0.118 0.000 0.760 321 G HN 0.310 nan 8.290 nan 0.000 0.550 322 F N -1.327 118.749 119.950 0.211 0.000 2.650 322 F HA 0.685 5.211 4.527 -0.000 0.000 0.320 322 F C 0.280 176.203 175.800 0.205 0.000 1.091 322 F CA -1.131 57.029 58.000 0.265 0.000 0.962 322 F CB 2.224 41.413 39.000 0.314 0.000 1.363 322 F HN -0.008 nan 8.300 nan 0.000 0.482 323 G N 0.515 109.597 108.800 0.469 0.000 2.733 323 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 323 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 323 G C -1.664 173.383 174.900 0.245 0.000 1.473 323 G CA -0.726 44.511 45.100 0.228 0.000 1.123 323 G HN 0.737 nan 8.290 nan 0.000 0.544 324 S N 0.920 116.731 115.700 0.186 0.000 2.634 324 S HA 0.869 5.339 4.470 -0.000 0.000 0.296 324 S C -1.257 173.505 174.600 0.269 0.000 1.104 324 S CA -1.046 57.280 58.200 0.211 0.000 0.920 324 S CB 2.322 65.631 63.200 0.181 0.000 1.111 324 S HN 0.934 nan 8.310 nan 0.000 0.493 325 Y N -0.162 120.218 120.300 0.133 0.000 2.480 325 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 325 Y C -2.007 174.027 175.900 0.223 0.000 1.127 325 Y CA -0.820 57.376 58.100 0.160 0.000 1.037 325 Y CB 1.650 40.206 38.460 0.160 0.000 1.320 325 Y HN 0.731 nan 8.280 nan 0.000 0.446 326 V N 4.995 124.678 119.914 -0.384 0.000 2.567 326 V HA 0.855 4.975 4.120 -0.000 0.000 0.298 326 V C -1.019 174.847 176.094 -0.379 0.000 1.047 326 V CA -0.253 61.934 62.300 -0.188 0.000 0.880 326 V CB 1.485 33.447 31.823 0.231 0.000 1.009 326 V HN 0.851 nan 8.190 nan 0.000 0.429 327 A N 5.347 127.969 122.820 -0.331 0.000 2.475 327 A HA 1.069 5.389 4.320 -0.000 0.000 0.301 327 A C -1.252 176.165 177.584 -0.279 0.000 1.059 327 A CA -0.551 51.254 52.037 -0.386 0.000 0.710 327 A CB 1.873 20.620 19.000 -0.421 0.000 1.288 327 A HN 1.466 nan 8.150 nan 0.000 0.408 328 F N -0.644 118.958 119.950 -0.579 0.000 2.641 328 F HA 0.705 5.232 4.527 -0.000 0.000 0.308 328 F C -1.447 174.026 175.800 -0.544 0.000 1.105 328 F CA -1.120 56.573 58.000 -0.511 0.000 0.964 328 F CB 1.548 40.311 39.000 -0.395 0.000 1.294 328 F HN 0.255 nan 8.300 nan 0.000 0.442 329 V N 3.611 123.387 119.914 -0.230 0.000 2.320 329 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 329 V C -1.892 174.074 176.094 -0.212 0.000 1.021 329 V CA -1.500 60.633 62.300 -0.278 0.000 0.813 329 V CB 0.902 32.510 31.823 -0.358 0.000 1.054 329 V HN 0.683 nan 8.190 nan 0.000 0.444 330 P HA -0.239 nan 4.420 nan 0.000 0.218 330 P C 1.697 178.872 177.300 -0.208 0.000 1.154 330 P CA 1.383 64.417 63.100 -0.109 0.000 0.872 330 P CB 0.576 32.241 31.700 -0.057 0.000 0.790 331 E N 0.279 120.302 120.200 -0.295 0.000 2.065 331 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 331 E C 1.368 177.752 176.600 -0.359 0.000 1.016 331 E CA 1.777 57.964 56.400 -0.356 0.000 0.818 331 E CB -0.438 28.884 29.700 -0.630 0.000 0.749 331 E HN 0.130 nan 8.360 nan 0.000 0.453 332 K N -0.048 120.089 120.400 -0.439 0.000 2.387 332 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 332 K C 0.209 176.667 176.600 -0.236 0.000 1.022 332 K CA 0.247 56.343 56.287 -0.318 0.000 1.128 332 K CB 0.159 32.469 32.500 -0.317 0.000 0.853 332 K HN 0.099 nan 8.250 nan 0.000 0.523 333 N N 1.286 119.854 118.700 -0.219 0.000 2.708 333 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 333 N C -1.391 174.024 175.510 -0.158 0.000 1.046 333 N CA 0.372 53.309 53.050 -0.188 0.000 0.715 333 N CB -1.229 37.145 38.487 -0.188 0.000 0.895 333 N HN 0.313 nan 8.380 nan 0.000 0.545 334 L N -0.190 120.950 121.223 -0.139 0.000 2.445 334 L HA 0.924 5.264 4.340 -0.000 0.000 0.262 334 L C 0.246 177.073 176.870 -0.072 0.000 0.974 334 L CA 0.211 55.004 54.840 -0.078 0.000 0.822 334 L CB 2.043 44.065 42.059 -0.062 0.000 1.339 334 L HN 0.235 nan 8.230 nan 0.000 0.409 335 G N 3.746 112.529 108.800 -0.028 0.000 2.608 335 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 335 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 335 G C -2.322 172.604 174.900 0.045 0.000 1.425 335 G CA -0.445 44.648 45.100 -0.012 0.000 0.787 335 G HN 0.786 nan 8.290 nan 0.000 0.484 336 I N -0.201 120.405 120.570 0.060 0.000 2.775 336 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 336 I C -1.412 174.790 176.117 0.141 0.000 1.287 336 I CA -0.973 60.405 61.300 0.130 0.000 1.029 336 I CB 2.254 40.355 38.000 0.169 0.000 1.282 336 I HN 0.365 nan 8.210 nan 0.000 0.426 337 V N 7.625 127.654 119.914 0.191 0.000 2.444 337 V HA 0.492 4.612 4.120 -0.000 0.000 0.294 337 V C -0.268 175.963 176.094 0.228 0.000 1.022 337 V CA -0.373 62.048 62.300 0.202 0.000 0.850 337 V CB 1.640 33.595 31.823 0.220 0.000 0.992 337 V HN 0.626 nan 8.190 nan 0.000 0.426 338 M N 6.374 126.114 119.600 0.234 0.000 2.134 338 M HA 0.572 5.052 4.480 -0.000 0.000 0.310 338 M C -1.306 175.096 176.300 0.171 0.000 0.966 338 M CA -0.224 55.226 55.300 0.249 0.000 0.922 338 M CB 1.712 34.514 32.600 0.337 0.000 1.537 338 M HN 0.392 nan 8.290 nan 0.000 0.424 339 L N 3.084 124.330 121.223 0.040 0.000 2.349 339 L HA 0.905 5.245 4.340 -0.000 0.000 0.278 339 L C -0.525 176.272 176.870 -0.122 0.000 0.996 339 L CA -0.673 54.033 54.840 -0.223 0.000 0.825 339 L CB 1.828 43.429 42.059 -0.763 0.000 1.243 339 L HN 0.777 nan 8.230 nan 0.000 0.412 340 A N 2.210 125.163 122.820 0.221 0.000 2.422 340 A HA 0.500 4.820 4.320 -0.000 0.000 0.302 340 A C -0.263 177.719 177.584 0.663 0.000 1.041 340 A CA -0.740 51.568 52.037 0.452 0.000 0.708 340 A CB 1.220 20.491 19.000 0.451 0.000 1.257 340 A HN 0.742 nan 8.150 nan 0.000 0.414 341 N N 1.748 120.792 118.700 0.574 0.000 2.466 341 N HA 0.102 4.842 4.740 -0.000 0.000 0.251 341 N C -0.426 175.116 175.510 0.054 0.000 1.164 341 N CA 0.019 53.146 53.050 0.129 0.000 0.888 341 N CB 0.337 38.765 38.487 -0.098 0.000 1.177 341 N HN 0.553 nan 8.380 nan 0.000 0.498 342 K N -0.158 120.368 120.400 0.211 0.000 2.581 342 K HA 0.160 4.480 4.320 -0.000 0.000 0.249 342 K C -1.339 175.500 176.600 0.398 0.000 0.966 342 K CA -0.381 56.040 56.287 0.223 0.000 0.811 342 K CB 1.701 34.282 32.500 0.135 0.000 1.223 342 K HN -0.005 nan 8.250 nan 0.000 0.438 343 S N 5.199 121.084 115.700 0.309 0.000 2.701 343 S HA 0.199 4.669 4.470 -0.000 0.000 0.317 343 S C -0.612 174.160 174.600 0.287 0.000 1.149 343 S CA -0.503 57.859 58.200 0.272 0.000 1.052 343 S CB -0.576 62.730 63.200 0.177 0.000 1.257 343 S HN 0.431 nan 8.310 nan 0.000 0.532 344 Y N 2.362 122.705 120.300 0.072 0.000 2.568 344 Y HA 0.767 5.317 4.550 -0.000 0.000 0.327 344 Y C -2.584 173.334 175.900 0.029 0.000 1.163 344 Y CA -3.432 54.692 58.100 0.041 0.000 1.219 344 Y CB -0.574 37.904 38.460 0.031 0.000 1.308 344 Y HN 0.272 nan 8.280 nan 0.000 0.503 345 P HA 0.057 nan 4.420 nan 0.000 0.264 345 P C -0.303 176.891 177.300 -0.178 0.000 1.183 345 P CA 0.493 63.556 63.100 -0.062 0.000 0.763 345 P CB 0.621 32.323 31.700 0.003 0.000 0.807 346 N N 4.393 122.988 118.700 -0.174 0.000 2.037 346 N HA -0.190 4.550 4.740 -0.000 0.000 0.196 346 N C -0.869 174.524 175.510 -0.195 0.000 1.034 346 N CA 1.478 54.404 53.050 -0.207 0.000 0.861 346 N CB -1.007 37.380 38.487 -0.166 0.000 1.039 346 N HN 0.528 nan 8.380 nan 0.000 0.427 347 P HA -0.071 nan 4.420 nan 0.000 0.220 347 P C 1.239 178.497 177.300 -0.070 0.000 1.148 347 P CA 0.827 63.863 63.100 -0.107 0.000 0.803 347 P CB 0.029 31.683 31.700 -0.077 0.000 0.782 348 V N 0.118 120.008 119.914 -0.040 0.000 2.343 348 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 348 V C 2.615 178.763 176.094 0.089 0.000 1.051 348 V CA 1.954 64.294 62.300 0.068 0.000 1.036 348 V CB -1.111 30.825 31.823 0.189 0.000 0.654 348 V HN 0.016 nan 8.190 nan 0.000 0.451 349 R N -0.130 120.342 120.500 -0.047 0.000 2.062 349 R HA -0.073 4.266 4.340 -0.000 0.000 0.231 349 R C 2.222 178.463 176.300 -0.098 0.000 1.136 349 R CA 1.342 57.422 56.100 -0.033 0.000 0.948 349 R CB -0.949 29.224 30.300 -0.212 0.000 0.845 349 R HN 0.380 nan 8.270 nan 0.000 0.430 350 V N 1.127 120.859 119.914 -0.303 0.000 2.287 350 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 350 V C 2.257 178.375 176.094 0.040 0.000 1.053 350 V CA 2.053 64.167 62.300 -0.310 0.000 1.027 350 V CB -0.494 31.121 31.823 -0.347 0.000 0.646 350 V HN 0.409 nan 8.190 nan 0.000 0.447 351 E N -0.069 120.154 120.200 0.039 0.000 2.106 351 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 351 E C 2.308 179.023 176.600 0.192 0.000 0.984 351 E CA 1.249 57.723 56.400 0.122 0.000 0.806 351 E CB -0.142 29.596 29.700 0.063 0.000 0.750 351 E HN 0.577 nan 8.360 nan 0.000 0.458 352 A N 1.398 124.307 122.820 0.149 0.000 1.883 352 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 352 A C 2.395 180.098 177.584 0.199 0.000 1.186 352 A CA 1.964 54.089 52.037 0.146 0.000 0.624 352 A CB -0.771 18.307 19.000 0.131 0.000 0.822 352 A HN 0.380 nan 8.150 nan 0.000 0.444 353 A N -0.999 121.986 122.820 0.275 0.000 1.851 353 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 353 A C 2.162 180.000 177.584 0.422 0.000 1.195 353 A CA 1.585 53.863 52.037 0.402 0.000 0.622 353 A CB -1.165 18.215 19.000 0.634 0.000 0.831 353 A HN 0.869 nan 8.150 nan 0.000 0.444 354 W N 0.986 122.462 121.300 0.294 0.000 2.317 354 W HA -0.227 4.433 4.660 -0.000 0.000 0.318 354 W C 2.316 178.942 176.519 0.178 0.000 1.227 354 W CA 2.149 59.645 57.345 0.251 0.000 1.269 354 W CB -0.393 29.125 29.460 0.096 0.000 1.155 354 W HN 0.352 nan 8.180 nan 0.000 0.484 355 R N -0.099 120.546 120.500 0.243 0.000 2.119 355 R HA -0.227 4.112 4.340 -0.000 0.000 0.246 355 R C 2.127 178.413 176.300 -0.024 0.000 1.146 355 R CA 2.212 58.369 56.100 0.095 0.000 0.962 355 R CB -0.801 29.577 30.300 0.130 0.000 0.863 355 R HN 0.354 nan 8.270 nan 0.000 0.442 356 I N 0.017 120.590 120.570 0.003 0.000 2.235 356 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 356 I C 2.092 178.175 176.117 -0.056 0.000 1.085 356 I CA 0.620 61.905 61.300 -0.026 0.000 1.378 356 I CB -0.227 37.784 38.000 0.017 0.000 1.076 356 I HN 0.049 nan 8.210 nan 0.000 0.415 357 L N 1.107 122.316 121.223 -0.025 0.000 2.017 357 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 357 L C 2.534 179.315 176.870 -0.149 0.000 1.073 357 L CA 1.878 56.710 54.840 -0.014 0.000 0.745 357 L CB -1.086 41.051 42.059 0.130 0.000 0.894 357 L HN 0.273 nan 8.230 nan 0.000 0.432 358 E N 0.206 120.153 120.200 -0.422 0.000 2.108 358 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 358 E C 2.006 178.494 176.600 -0.186 0.000 1.022 358 E CA 1.949 58.041 56.400 -0.514 0.000 0.823 358 E CB -0.155 29.182 29.700 -0.606 0.000 0.744 358 E HN 0.384 nan 8.360 nan 0.000 0.456 359 K N -0.329 119.993 120.400 -0.129 0.000 2.283 359 K HA -0.046 4.273 4.320 -0.000 0.000 0.202 359 K C 2.134 178.714 176.600 -0.032 0.000 1.048 359 K CA 1.226 57.473 56.287 -0.067 0.000 0.948 359 K CB 0.008 32.462 32.500 -0.076 0.000 0.742 359 K HN 0.330 nan 8.250 nan 0.000 0.458 360 L N 0.332 121.549 121.223 -0.010 0.000 2.316 360 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 360 L C 1.693 178.686 176.870 0.206 0.000 1.070 360 L CA -0.021 54.883 54.840 0.106 0.000 0.820 360 L CB -0.374 41.742 42.059 0.095 0.000 0.992 360 L HN 0.190 nan 8.230 nan 0.000 0.466 361 Q N 0.000 119.882 119.800 0.137 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.910 55.803 0.178 0.000 1.022 361 Q CB 0.000 28.837 28.738 0.164 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481