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 2wyl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GNXXXXXXXX XXXXXXXXKL QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDRXXXXXX XXXXXXXXXX DATA SEQUENCE XXGXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.599 120.997 120.400 -0.003 0.000 2.057 3 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 3 K C 1.861 178.458 176.600 -0.004 0.000 1.049 3 K CA 1.682 57.969 56.287 -0.001 0.000 0.931 3 K CB -0.521 31.979 32.500 -0.002 0.000 0.714 3 K HN 0.443 nan 8.250 nan 0.000 0.440 4 V N 1.672 121.580 119.914 -0.010 0.000 2.392 4 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 4 V C 2.186 178.272 176.094 -0.012 0.000 1.059 4 V CA 1.733 64.024 62.300 -0.015 0.000 1.051 4 V CB -0.289 31.523 31.823 -0.018 0.000 0.658 4 V HN 0.294 nan 8.190 nan 0.000 0.455 5 K N -0.346 120.050 120.400 -0.007 0.000 2.361 5 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 5 K C 2.173 178.773 176.600 -0.001 0.000 1.039 5 K CA 1.036 57.320 56.287 -0.005 0.000 1.001 5 K CB 0.109 32.606 32.500 -0.004 0.000 0.795 5 K HN 0.655 nan 8.250 nan 0.000 0.495 6 S N -0.232 115.469 115.700 0.002 0.000 2.506 6 S HA 0.149 4.619 4.470 -0.000 0.000 0.230 6 S C 0.853 175.461 174.600 0.014 0.000 1.066 6 S CA -0.391 57.813 58.200 0.007 0.000 0.940 6 S CB -0.206 62.998 63.200 0.007 0.000 0.818 6 S HN 0.078 nan 8.310 nan 0.000 0.518 7 I N 3.991 124.570 120.570 0.016 0.000 2.821 7 I HA 0.048 4.218 4.170 -0.000 0.000 0.294 7 I C 0.909 177.047 176.117 0.036 0.000 1.210 7 I CA 0.274 61.593 61.300 0.031 0.000 1.430 7 I CB 0.470 38.487 38.000 0.028 0.000 1.356 7 I HN 0.462 nan 8.210 nan 0.000 0.563 8 T N 2.945 117.535 114.554 0.059 0.000 2.938 8 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 8 T C 0.962 175.738 174.700 0.126 0.000 1.028 8 T CA -0.862 61.278 62.100 0.067 0.000 1.005 8 T CB 1.702 70.602 68.868 0.053 0.000 1.157 8 T HN 0.604 nan 8.240 nan 0.000 0.550 9 R N 0.108 120.686 120.500 0.131 0.000 2.081 9 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 9 R C 1.912 178.368 176.300 0.261 0.000 1.131 9 R CA 1.787 58.026 56.100 0.232 0.000 0.960 9 R CB -0.348 30.053 30.300 0.169 0.000 0.856 9 R HN 0.747 nan 8.270 nan 0.000 0.436 10 E N 0.085 120.367 120.200 0.136 0.000 2.072 10 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 10 E C 1.989 178.632 176.600 0.072 0.000 0.985 10 E CA 1.772 58.217 56.400 0.075 0.000 0.801 10 E CB -0.112 29.607 29.700 0.031 0.000 0.750 10 E HN 0.442 nan 8.360 nan 0.000 0.452 11 S N -0.356 115.402 115.700 0.097 0.000 2.402 11 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 11 S C 1.929 176.606 174.600 0.128 0.000 1.021 11 S CA 0.844 59.093 58.200 0.083 0.000 0.974 11 S CB -0.621 62.624 63.200 0.075 0.000 0.800 11 S HN 0.531 nan 8.310 nan 0.000 0.484 12 W N 2.371 123.679 121.300 0.014 0.000 2.378 12 W HA 0.115 4.775 4.660 -0.000 0.000 0.313 12 W C 1.744 178.295 176.519 0.052 0.000 1.197 12 W CA 1.018 58.373 57.345 0.017 0.000 1.304 12 W CB -0.658 28.819 29.460 0.027 0.000 1.148 12 W HN 0.262 nan 8.180 nan 0.000 0.494 13 I N 0.758 121.188 120.570 -0.233 0.000 2.208 13 I HA -0.342 3.827 4.170 -0.000 0.000 0.245 13 I C 2.392 178.428 176.117 -0.135 0.000 1.097 13 I CA 1.547 62.659 61.300 -0.314 0.000 1.363 13 I CB -0.766 37.130 38.000 -0.174 0.000 1.051 13 I HN 0.001 nan 8.210 nan 0.000 0.413 14 L N 0.168 121.332 121.223 -0.099 0.000 2.376 14 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 14 L C 2.064 178.878 176.870 -0.092 0.000 1.133 14 L CA 1.016 55.807 54.840 -0.083 0.000 0.816 14 L CB -0.328 41.693 42.059 -0.063 0.000 0.933 14 L HN 0.340 nan 8.230 nan 0.000 0.449 15 S N -3.985 111.643 115.700 -0.120 0.000 2.578 15 S HA 0.132 4.602 4.470 -0.000 0.000 0.231 15 S C 1.143 175.626 174.600 -0.195 0.000 0.994 15 S CA -0.054 58.079 58.200 -0.111 0.000 0.956 15 S CB 0.445 63.616 63.200 -0.048 0.000 0.870 15 S HN 0.187 nan 8.310 nan 0.000 0.494 16 T N 0.473 114.808 114.554 -0.366 0.000 3.028 16 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 16 T C -0.269 174.011 174.700 -0.700 0.000 0.979 16 T CA 0.079 61.803 62.100 -0.627 0.000 1.004 16 T CB 0.008 68.212 68.868 -1.107 0.000 1.120 16 T HN 0.370 nan 8.240 nan 0.000 0.482 17 F N 2.628 122.414 119.950 -0.273 0.000 2.458 17 F HA 0.550 5.077 4.527 -0.000 0.000 0.330 17 F C -2.124 173.571 175.800 -0.175 0.000 1.082 17 F CA -2.617 55.240 58.000 -0.238 0.000 0.995 17 F CB 0.565 39.355 39.000 -0.350 0.000 1.170 17 F HN -0.153 nan 8.300 nan 0.000 0.478 18 P HA 0.150 nan 4.420 nan 0.000 0.272 18 P C -0.096 177.286 177.300 0.137 0.000 1.223 18 P CA -0.150 63.024 63.100 0.123 0.000 0.784 18 P CB 1.143 32.926 31.700 0.138 0.000 0.923 19 E N 0.904 121.225 120.200 0.201 0.000 2.114 19 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 19 E C 1.154 177.906 176.600 0.253 0.000 1.008 19 E CA 1.939 58.439 56.400 0.167 0.000 0.810 19 E CB -0.427 29.433 29.700 0.266 0.000 0.739 19 E HN 0.567 nan 8.360 nan 0.000 0.456 20 W N 0.143 121.440 121.300 -0.005 0.000 3.139 20 W HA 0.327 4.987 4.660 -0.000 0.000 0.260 20 W C 1.506 178.054 176.519 0.048 0.000 1.312 20 W CA 0.878 58.215 57.345 -0.014 0.000 1.606 20 W CB -0.351 29.115 29.460 0.011 0.000 1.118 20 W HN 0.267 nan 8.180 nan 0.000 0.675 21 G N 0.977 109.918 108.800 0.235 0.000 2.565 21 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.295 21 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.295 21 G C 0.969 175.976 174.900 0.177 0.000 1.165 21 G CA 1.571 46.764 45.100 0.156 0.000 0.977 21 G HN 0.542 nan 8.290 nan 0.000 0.546 22 S N -0.707 115.087 115.700 0.156 0.000 2.663 22 S HA 0.221 4.691 4.470 -0.000 0.000 0.243 22 S C 1.332 176.003 174.600 0.118 0.000 1.009 22 S CA 0.791 59.054 58.200 0.106 0.000 0.988 22 S CB 0.010 63.235 63.200 0.041 0.000 0.896 22 S HN 0.915 nan 8.310 nan 0.000 0.502 23 W N 1.702 123.018 121.300 0.027 0.000 2.318 23 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 23 W C 1.371 177.892 176.519 0.004 0.000 1.221 23 W CA 0.999 58.347 57.345 0.005 0.000 1.266 23 W CB -0.466 28.979 29.460 -0.024 0.000 1.150 23 W HN 0.504 nan 8.180 nan 0.000 0.496 24 L N 1.863 123.285 121.223 0.332 0.000 2.179 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 24 L C 1.913 178.611 176.870 -0.287 0.000 1.096 24 L CA 2.133 57.027 54.840 0.091 0.000 0.779 24 L CB -1.217 40.946 42.059 0.173 0.000 0.922 24 L HN -0.096 nan 8.230 nan 0.000 0.443 25 N N -0.220 118.339 118.700 -0.235 0.000 2.094 25 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 25 N C 1.634 176.937 175.510 -0.345 0.000 1.023 25 N CA 1.917 54.760 53.050 -0.345 0.000 0.857 25 N CB -0.128 38.243 38.487 -0.193 0.000 1.013 25 N HN 0.469 nan 8.380 nan 0.000 0.426 26 E N 0.332 120.371 120.200 -0.268 0.000 2.072 26 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 26 E C 1.802 178.220 176.600 -0.303 0.000 0.982 26 E CA 0.666 56.905 56.400 -0.268 0.000 0.803 26 E CB -0.002 29.536 29.700 -0.269 0.000 0.755 26 E HN 0.415 nan 8.360 nan 0.000 0.453 27 E N 0.890 120.879 120.200 -0.351 0.000 2.077 27 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 27 E C 2.034 178.466 176.600 -0.280 0.000 0.989 27 E CA 1.007 57.249 56.400 -0.264 0.000 0.800 27 E CB -0.031 29.575 29.700 -0.156 0.000 0.746 27 E HN 0.226 nan 8.360 nan 0.000 0.452 28 I N 0.917 121.120 120.570 -0.613 0.000 2.226 28 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 28 I C 2.664 178.556 176.117 -0.375 0.000 1.100 28 I CA 1.355 62.134 61.300 -0.869 0.000 1.374 28 I CB -0.297 36.854 38.000 -1.415 0.000 1.057 28 I HN 0.237 nan 8.210 nan 0.000 0.413 29 E N 0.704 120.714 120.200 -0.316 0.000 2.077 29 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 29 E C 2.175 178.726 176.600 -0.082 0.000 0.989 29 E CA 1.353 57.656 56.400 -0.162 0.000 0.800 29 E CB 0.050 29.654 29.700 -0.160 0.000 0.746 29 E HN 0.525 nan 8.360 nan 0.000 0.452 30 Q N 0.240 119.985 119.800 -0.093 0.000 2.311 30 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 30 Q C 0.188 176.201 176.000 0.021 0.000 0.954 30 Q CA 0.233 56.011 55.803 -0.043 0.000 0.885 30 Q CB 0.182 28.877 28.738 -0.071 0.000 0.963 30 Q HN 0.076 nan 8.270 nan 0.000 0.471 31 E N 1.751 121.992 120.200 0.068 0.000 2.415 31 E HA -0.090 4.260 4.350 -0.000 0.000 0.260 31 E C -0.709 175.980 176.600 0.150 0.000 1.016 31 E CA 0.377 56.882 56.400 0.175 0.000 0.924 31 E CB 0.397 30.339 29.700 0.402 0.000 0.961 31 E HN -0.044 nan 8.360 nan 0.000 0.459 32 Q N 3.959 123.827 119.800 0.114 0.000 2.456 32 Q HA 0.190 4.530 4.340 -0.000 0.000 0.234 32 Q C -0.896 175.159 176.000 0.091 0.000 1.061 32 Q CA -0.571 55.285 55.803 0.089 0.000 0.896 32 Q CB 1.223 29.996 28.738 0.058 0.000 1.233 32 Q HN 0.381 nan 8.270 nan 0.000 0.506 33 V N 2.628 122.608 119.914 0.112 0.000 2.421 33 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 33 V C 0.710 176.842 176.094 0.064 0.000 1.031 33 V CA -0.398 61.962 62.300 0.099 0.000 1.032 33 V CB 0.338 32.246 31.823 0.142 0.000 1.009 33 V HN 0.708 nan 8.190 nan 0.000 0.477 34 A N 9.268 132.107 122.820 0.031 0.000 2.498 34 A HA 0.464 4.784 4.320 -0.000 0.000 0.239 34 A C -1.867 175.729 177.584 0.021 0.000 1.068 34 A CA -1.073 50.972 52.037 0.013 0.000 0.766 34 A CB -0.249 18.741 19.000 -0.018 0.000 1.003 34 A HN 0.689 nan 8.150 nan 0.000 0.497 35 P HA 0.171 nan 4.420 nan 0.000 0.265 35 P C 0.855 178.166 177.300 0.018 0.000 1.193 35 P CA 1.571 64.689 63.100 0.030 0.000 0.765 35 P CB 0.660 32.374 31.700 0.024 0.000 0.823 36 G N 1.365 110.190 108.800 0.042 0.000 2.176 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 36 G C 0.182 175.096 174.900 0.024 0.000 0.979 36 G CA 0.400 45.520 45.100 0.035 0.000 0.641 36 G HN 0.941 nan 8.290 nan 0.000 0.530 37 T N -1.516 113.062 114.554 0.041 0.000 2.865 37 T HA 0.808 5.158 4.350 -0.000 0.000 0.294 37 T C -0.545 174.247 174.700 0.153 0.000 1.119 37 T CA -0.409 61.690 62.100 -0.001 0.000 1.007 37 T CB 2.504 71.295 68.868 -0.129 0.000 1.225 37 T HN 1.538 nan 8.240 nan 0.000 0.515 38 F N -0.130 119.894 119.950 0.123 0.000 2.565 38 F HA 0.928 5.455 4.527 -0.000 0.000 0.313 38 F C -0.196 175.619 175.800 0.024 0.000 1.091 38 F CA -1.428 56.625 58.000 0.088 0.000 0.915 38 F CB 1.003 40.065 39.000 0.103 0.000 1.208 38 F HN 0.923 nan 8.300 nan 0.000 0.453 42 W N 5.363 126.351 121.300 -0.521 0.000 2.437 42 W HA 0.421 5.081 4.660 -0.000 0.000 0.312 42 W C 0.161 176.481 176.519 -0.331 0.000 1.242 42 W CA -0.536 56.413 57.345 -0.660 0.000 1.340 42 W CB 0.236 28.857 29.460 -1.398 0.000 1.327 42 W HN 0.377 nan 8.180 nan 0.000 0.476 43 L N 6.237 127.506 121.223 0.077 0.000 2.592 43 L HA 0.341 4.681 4.340 -0.000 0.000 0.227 43 L C 1.167 177.896 176.870 -0.235 0.000 1.127 43 L CA 0.491 55.258 54.840 -0.120 0.000 0.884 43 L CB -0.948 41.043 42.059 -0.114 0.000 1.065 43 L HN 0.643 nan 8.230 nan 0.000 0.457 44 G N -1.761 106.782 108.800 -0.428 0.000 2.640 44 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 44 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 44 G C -0.079 174.712 174.900 -0.182 0.000 1.229 44 G CA -0.769 44.000 45.100 -0.552 0.000 0.796 44 G HN 0.069 nan 8.290 nan 0.000 0.654 45 C N -0.421 118.736 119.300 -0.238 0.000 5.333 45 C HA -0.314 4.146 4.460 -0.000 0.000 0.297 45 C C 2.695 177.521 174.990 -0.272 0.000 2.206 45 C CA 3.815 62.614 59.018 -0.365 0.000 2.002 45 C CB -1.140 26.251 27.740 -0.583 0.000 3.232 45 C HN 2.837 nan 8.230 nan 0.000 0.528 46 T N -0.134 114.156 114.554 -0.440 0.000 3.132 46 T HA 0.474 4.824 4.350 -0.000 0.000 0.274 46 T C 0.460 175.251 174.700 0.152 0.000 1.011 46 T CA 1.113 62.891 62.100 -0.537 0.000 0.899 46 T CB -0.056 68.443 68.868 -0.615 0.000 1.089 46 T HN 1.828 nan 8.240 nan 0.000 0.543 47 G N 2.231 111.168 108.800 0.227 0.000 2.334 47 G HA2 0.503 4.463 3.960 -0.000 0.000 0.261 47 G HA3 0.503 4.463 3.960 -0.000 0.000 0.261 47 G C -0.525 174.601 174.900 0.376 0.000 1.257 47 G CA -0.264 45.036 45.100 0.333 0.000 0.935 47 G HN 0.440 nan 8.290 nan 0.000 0.480 48 I N 3.021 123.789 120.570 0.331 0.000 2.466 48 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 48 I C -0.810 175.429 176.117 0.203 0.000 1.026 48 I CA -1.379 60.121 61.300 0.333 0.000 1.078 48 I CB 1.918 40.163 38.000 0.410 0.000 1.249 48 I HN 0.547 nan 8.210 nan 0.000 0.429 49 W N 8.192 129.567 121.300 0.125 0.000 2.391 49 W HA 0.503 5.163 4.660 -0.000 0.000 0.311 49 W C -1.683 174.978 176.519 0.237 0.000 1.087 49 W CA -0.750 56.654 57.345 0.099 0.000 1.209 49 W CB 1.847 31.343 29.460 0.060 0.000 1.273 49 W HN 0.343 nan 8.180 nan 0.000 0.482 50 L N 6.701 127.916 121.223 -0.014 0.000 2.356 50 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 50 L C -1.127 175.803 176.870 0.099 0.000 0.996 50 L CA -0.517 54.348 54.840 0.041 0.000 0.822 50 L CB 1.746 43.596 42.059 -0.347 0.000 1.256 50 L HN 0.429 nan 8.230 nan 0.000 0.413 51 K N 3.370 123.969 120.400 0.330 0.000 2.502 51 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 51 K C -0.473 176.271 176.600 0.241 0.000 0.947 51 K CA -0.368 56.114 56.287 0.326 0.000 0.834 51 K CB 1.223 34.059 32.500 0.560 0.000 1.112 51 K HN 0.870 nan 8.250 nan 0.000 0.427 52 S N 1.989 117.776 115.700 0.145 0.000 2.641 52 S HA 0.045 4.515 4.470 -0.000 0.000 0.261 52 S C 1.160 175.850 174.600 0.149 0.000 1.257 52 S CA -0.152 58.136 58.200 0.146 0.000 0.983 52 S CB 0.999 64.246 63.200 0.078 0.000 0.990 52 S HN 0.760 nan 8.310 nan 0.000 0.572 53 E N 0.118 120.400 120.200 0.137 0.000 2.150 53 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 53 E C 1.687 178.338 176.600 0.084 0.000 0.985 53 E CA 0.960 57.425 56.400 0.108 0.000 0.814 53 E CB -0.945 28.813 29.700 0.096 0.000 0.752 53 E HN 0.773 nan 8.360 nan 0.000 0.466 54 G N 0.218 109.063 108.800 0.075 0.000 2.848 54 G HA2 0.178 4.138 3.960 -0.000 0.000 0.208 54 G HA3 0.178 4.138 3.960 -0.000 0.000 0.208 54 G C 1.117 176.052 174.900 0.058 0.000 1.152 54 G CA 0.126 45.260 45.100 0.057 0.000 0.789 54 G HN 0.579 nan 8.290 nan 0.000 0.531 55 G N -1.041 107.806 108.800 0.078 0.000 2.176 55 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 55 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 55 G C 0.376 175.323 174.900 0.079 0.000 0.986 55 G CA 0.208 45.359 45.100 0.086 0.000 0.643 55 G HN 0.589 nan 8.290 nan 0.000 0.522 56 T N 2.342 116.928 114.554 0.054 0.000 2.853 56 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 56 T C 0.243 174.946 174.700 0.005 0.000 0.978 56 T CA 0.049 62.157 62.100 0.013 0.000 1.152 56 T CB 0.680 69.538 68.868 -0.016 0.000 0.914 56 T HN 0.322 nan 8.240 nan 0.000 0.539 57 N N 2.454 121.135 118.700 -0.031 0.000 2.421 57 N HA 0.510 5.250 4.740 -0.000 0.000 0.285 57 N C -1.091 174.157 175.510 -0.438 0.000 1.027 57 N CA -0.370 52.608 53.050 -0.120 0.000 0.918 57 N CB 2.131 40.694 38.487 0.127 0.000 1.152 57 N HN 0.271 nan 8.380 nan 0.000 0.485 58 V N 1.560 121.042 119.914 -0.720 0.000 2.686 58 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 58 V C -0.686 174.819 176.094 -0.982 0.000 1.065 58 V CA -0.764 61.095 62.300 -0.736 0.000 0.894 58 V CB 2.296 33.773 31.823 -0.578 0.000 1.004 58 V HN 0.754 nan 8.190 nan 0.000 0.424 59 C N 6.568 125.380 119.300 -0.812 0.000 2.301 59 C HA 0.833 5.293 4.460 -0.000 0.000 0.323 59 C C -0.480 174.344 174.990 -0.277 0.000 1.265 59 C CA -0.230 58.423 59.018 -0.609 0.000 1.503 59 C CB 0.243 27.640 27.740 -0.573 0.000 2.195 59 C HN 0.698 nan 8.230 nan 0.000 0.477 60 V N 5.818 125.637 119.914 -0.159 0.000 2.540 60 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 60 V C 0.013 176.164 176.094 0.095 0.000 1.035 60 V CA -0.312 61.944 62.300 -0.073 0.000 0.873 60 V CB 1.673 33.374 31.823 -0.204 0.000 0.992 60 V HN 0.916 nan 8.190 nan 0.000 0.428 61 D N 1.415 121.911 120.400 0.160 0.000 2.882 61 D HA -0.222 4.418 4.640 -0.000 0.000 0.229 61 D C -0.290 176.201 176.300 0.318 0.000 1.167 61 D CA 0.926 55.068 54.000 0.236 0.000 0.759 61 D CB -0.891 40.053 40.800 0.240 0.000 1.088 61 D HN 0.461 nan 8.370 nan 0.000 0.425 62 F N 0.652 120.699 119.950 0.160 0.000 2.541 62 F HA 0.364 4.891 4.527 -0.000 0.000 0.378 62 F C -0.012 175.919 175.800 0.219 0.000 1.068 62 F CA -0.959 57.134 58.000 0.156 0.000 1.199 62 F CB 0.264 39.345 39.000 0.136 0.000 1.091 62 F HN 0.066 nan 8.300 nan 0.000 0.555 63 W N 7.377 128.572 121.300 -0.175 0.000 2.683 63 W HA 0.461 5.121 4.660 -0.000 0.000 0.329 63 W C -1.314 174.948 176.519 -0.428 0.000 1.037 63 W CA -1.281 55.890 57.345 -0.289 0.000 1.232 63 W CB 1.559 30.902 29.460 -0.194 0.000 1.390 63 W HN 0.489 nan 8.180 nan 0.000 0.465 64 C N 5.456 124.201 119.300 -0.924 0.000 2.741 64 C HA 0.545 5.005 4.460 -0.000 0.000 0.267 64 C C 1.066 175.663 174.990 -0.656 0.000 1.549 64 C CA -0.084 58.552 59.018 -0.636 0.000 1.772 64 C CB -1.075 26.439 27.740 -0.377 0.000 2.962 64 C HN 0.785 nan 8.230 nan 0.000 0.514 65 G N 0.265 108.099 108.800 -1.610 0.000 2.557 65 G HA2 0.606 4.566 3.960 -0.000 0.000 0.302 65 G HA3 0.606 4.566 3.960 -0.000 0.000 0.302 65 G C -0.454 173.952 174.900 -0.824 0.000 1.311 65 G CA 0.132 44.623 45.100 -1.014 0.000 1.030 65 G HN 0.253 nan 8.290 nan 0.000 0.509 66 T N -2.683 111.790 114.554 -0.136 0.000 2.831 66 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 66 T C 0.736 175.749 174.700 0.523 0.000 1.070 66 T CA 0.386 62.591 62.100 0.174 0.000 1.010 66 T CB 1.207 70.129 68.868 0.090 0.000 1.264 66 T HN 0.834 nan 8.240 nan 0.000 0.532 67 G N 0.719 109.856 108.800 0.562 0.000 2.714 67 G HA2 0.449 4.409 3.960 -0.000 0.000 0.197 67 G HA3 0.449 4.409 3.960 -0.000 0.000 0.197 67 G C -0.559 174.458 174.900 0.195 0.000 1.449 67 G CA -0.486 44.898 45.100 0.473 0.000 1.065 67 G HN 0.686 nan 8.290 nan 0.000 0.575 68 K N 0.318 120.774 120.400 0.092 0.000 2.489 68 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 68 K C 0.624 177.239 176.600 0.025 0.000 1.000 68 K CA 0.533 56.830 56.287 0.016 0.000 1.012 68 K CB 1.201 33.668 32.500 -0.055 0.000 0.903 68 K HN 0.537 nan 8.250 nan 0.000 0.485 69 Q N -0.025 119.777 119.800 0.003 0.000 2.185 69 Q HA 0.105 4.445 4.340 -0.000 0.000 0.234 69 Q C -0.021 175.980 176.000 0.001 0.000 0.819 69 Q CA -0.090 55.718 55.803 0.008 0.000 0.961 69 Q CB 1.193 29.937 28.738 0.009 0.000 1.140 69 Q HN 0.567 nan 8.270 nan 0.000 0.492 70 S N -1.984 113.698 115.700 -0.029 0.000 2.611 70 S HA 0.313 4.783 4.470 -0.000 0.000 0.268 70 S C -0.795 173.759 174.600 -0.076 0.000 1.156 70 S CA -0.536 57.663 58.200 -0.001 0.000 0.817 70 S CB 0.817 64.042 63.200 0.042 0.000 1.122 70 S HN 0.216 nan 8.310 nan 0.000 0.466 71 H N 0.932 120.016 119.070 0.024 0.000 2.273 71 H HA 0.411 4.967 4.556 -0.000 0.000 0.317 71 H C 1.851 177.188 175.328 0.015 0.000 1.062 71 H CA 1.724 57.784 56.048 0.020 0.000 1.419 71 H CB -0.371 29.402 29.762 0.019 0.000 1.442 71 H HN 1.020 nan 8.280 nan 0.000 0.542 72 G N -0.507 108.389 108.800 0.160 0.000 2.527 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 72 G C 0.364 175.304 174.900 0.068 0.000 1.177 72 G CA 0.343 45.493 45.100 0.084 0.000 0.695 72 G HN 0.430 nan 8.290 nan 0.000 0.517 91 L N 3.376 124.598 121.223 -0.001 0.000 2.453 91 L HA 0.337 4.677 4.340 -0.000 0.000 0.261 91 L C 0.996 177.855 176.870 -0.019 0.000 1.179 91 L CA -0.860 53.972 54.840 -0.014 0.000 0.813 91 L CB 1.336 43.382 42.059 -0.022 0.000 1.110 91 L HN 0.743 nan 8.230 nan 0.000 0.466 92 Q N 2.147 121.928 119.800 -0.032 0.000 2.373 92 Q HA 0.248 4.588 4.340 -0.000 0.000 0.255 92 Q C -2.311 173.660 176.000 -0.049 0.000 0.980 92 Q CA -1.643 54.140 55.803 -0.034 0.000 0.882 92 Q CB 0.269 28.990 28.738 -0.029 0.000 1.249 92 Q HN 0.295 nan 8.270 nan 0.000 0.438 93 P HA 0.041 nan 4.420 nan 0.000 0.219 93 P C -1.281 176.018 177.300 -0.002 0.000 1.832 93 P CA -0.306 62.782 63.100 -0.021 0.000 1.014 93 P CB -0.382 31.323 31.700 0.008 0.000 1.939 94 N N 3.282 121.943 118.700 -0.065 0.000 2.437 94 N HA 0.128 4.868 4.740 -0.000 0.000 0.243 94 N C -0.757 174.813 175.510 0.100 0.000 1.041 94 N CA -0.306 52.698 53.050 -0.075 0.000 0.940 94 N CB 0.988 39.124 38.487 -0.585 0.000 1.133 94 N HN 0.042 nan 8.380 nan 0.000 0.506 95 L N 1.704 123.101 121.223 0.290 0.000 2.307 95 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 95 L C 0.929 178.107 176.870 0.514 0.000 1.023 95 L CA -0.639 54.403 54.840 0.337 0.000 0.810 95 L CB 1.262 43.442 42.059 0.202 0.000 1.231 95 L HN 0.550 nan 8.230 nan 0.000 0.423 96 R N 1.305 122.092 120.500 0.478 0.000 2.421 96 R HA 0.132 4.472 4.340 -0.000 0.000 0.305 96 R C 0.422 176.794 176.300 0.120 0.000 1.039 96 R CA 0.275 56.509 56.100 0.223 0.000 1.003 96 R CB 0.525 30.913 30.300 0.145 0.000 0.959 96 R HN 0.792 nan 8.270 nan 0.000 0.427 97 T N -0.673 113.905 114.554 0.040 0.000 3.129 97 T HA 0.141 4.491 4.350 -0.000 0.000 0.267 97 T C -0.031 174.644 174.700 -0.041 0.000 1.018 97 T CA -0.374 61.750 62.100 0.039 0.000 0.903 97 T CB 0.476 69.390 68.868 0.077 0.000 1.067 97 T HN 0.403 nan 8.240 nan 0.000 0.549 98 T N 4.652 119.130 114.554 -0.126 0.000 2.807 98 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 98 T C -2.597 171.996 174.700 -0.180 0.000 0.993 98 T CA -1.329 60.639 62.100 -0.219 0.000 0.970 98 T CB 2.106 70.741 68.868 -0.389 0.000 0.950 98 T HN 0.082 nan 8.240 nan 0.000 0.441 99 P HA 0.306 nan 4.420 nan 0.000 0.275 99 P C -0.887 176.317 177.300 -0.159 0.000 1.270 99 P CA -0.597 62.499 63.100 -0.006 0.000 0.791 99 P CB 0.550 32.270 31.700 0.033 0.000 1.089 100 F N -0.184 119.669 119.950 -0.162 0.000 2.313 100 F HA 0.091 4.618 4.527 -0.000 0.000 0.369 100 F C 1.504 177.125 175.800 -0.298 0.000 1.109 100 F CA -0.385 57.502 58.000 -0.189 0.000 1.132 100 F CB 0.306 39.256 39.000 -0.082 0.000 1.291 100 F HN -0.012 nan 8.300 nan 0.000 0.496 101 V N 1.198 120.820 119.914 -0.487 0.000 2.871 101 V HA 0.106 4.226 4.120 -0.000 0.000 0.256 101 V C 0.161 176.120 176.094 -0.225 0.000 1.082 101 V CA 0.735 62.516 62.300 -0.864 0.000 1.105 101 V CB -0.291 30.752 31.823 -1.300 0.000 0.713 101 V HN 0.451 nan 8.190 nan 0.000 0.473 102 L N 1.211 122.407 121.223 -0.045 0.000 2.410 102 L HA 0.680 5.019 4.340 -0.000 0.000 0.270 102 L C -1.244 175.773 176.870 0.246 0.000 0.983 102 L CA -0.375 54.495 54.840 0.051 0.000 0.822 102 L CB 1.878 43.853 42.059 -0.139 0.000 1.285 102 L HN 0.124 nan 8.230 nan 0.000 0.409 103 D N 6.306 126.817 120.400 0.184 0.000 2.339 103 D HA 0.305 4.945 4.640 -0.000 0.000 0.241 103 D C -1.741 174.690 176.300 0.218 0.000 1.183 103 D CA -2.091 52.039 54.000 0.217 0.000 0.859 103 D CB 1.682 42.583 40.800 0.169 0.000 1.067 103 D HN 0.324 nan 8.370 nan 0.000 0.484 104 P HA -0.140 nan 4.420 nan 0.000 0.216 104 P C 1.185 178.442 177.300 -0.072 0.000 1.150 104 P CA 0.914 64.084 63.100 0.115 0.000 0.837 104 P CB -0.013 31.585 31.700 -0.169 0.000 0.786 105 F N -0.103 119.891 119.950 0.073 0.000 2.802 105 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 105 F C 2.296 178.114 175.800 0.030 0.000 1.168 105 F CA 0.576 58.600 58.000 0.040 0.000 1.433 105 F CB -0.619 38.386 39.000 0.008 0.000 1.115 105 F HN -0.047 nan 8.300 nan 0.000 0.582 106 A N -0.219 122.697 122.820 0.159 0.000 2.348 106 A HA 0.284 4.604 4.320 -0.000 0.000 0.224 106 A C 0.830 178.424 177.584 0.017 0.000 1.227 106 A CA -0.265 51.817 52.037 0.075 0.000 0.885 106 A CB -0.542 18.488 19.000 0.050 0.000 0.933 106 A HN 0.197 nan 8.150 nan 0.000 0.506 107 I N 0.763 121.351 120.570 0.030 0.000 2.598 107 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 107 I C 1.303 177.445 176.117 0.042 0.000 1.140 107 I CA -0.195 61.122 61.300 0.028 0.000 1.420 107 I CB 0.663 38.736 38.000 0.121 0.000 1.387 107 I HN 0.268 nan 8.210 nan 0.000 0.553 108 R N 3.706 124.225 120.500 0.031 0.000 2.789 108 R HA 0.192 4.532 4.340 -0.000 0.000 0.166 108 R C 0.025 176.356 176.300 0.052 0.000 0.957 108 R CA 0.168 56.287 56.100 0.032 0.000 1.084 108 R CB -0.084 30.221 30.300 0.008 0.000 1.312 108 R HN 0.565 nan 8.270 nan 0.000 0.546 109 Q N 1.428 121.265 119.800 0.062 0.000 2.323 109 Q HA 0.435 4.775 4.340 -0.000 0.000 0.257 109 Q C -0.675 175.436 176.000 0.186 0.000 1.022 109 Q CA 0.234 56.092 55.803 0.090 0.000 0.919 109 Q CB 1.067 29.849 28.738 0.074 0.000 1.220 109 Q HN 0.200 nan 8.270 nan 0.000 0.427 110 I N 1.394 122.017 120.570 0.088 0.000 2.775 110 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 110 I C -0.770 175.291 176.117 -0.094 0.000 1.287 110 I CA -0.291 61.008 61.300 -0.002 0.000 1.029 110 I CB 2.145 40.125 38.000 -0.033 0.000 1.282 110 I HN 0.560 nan 8.210 nan 0.000 0.426 111 D N 5.304 125.603 120.400 -0.168 0.000 2.422 111 D HA 0.349 4.989 4.640 -0.000 0.000 0.218 111 D C -0.034 176.135 176.300 -0.218 0.000 1.047 111 D CA 0.406 54.311 54.000 -0.157 0.000 0.885 111 D CB 1.402 42.128 40.800 -0.123 0.000 1.035 111 D HN 0.480 nan 8.370 nan 0.000 0.502 112 A N 0.612 123.248 122.820 -0.308 0.000 2.566 112 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 112 A C -1.236 176.081 177.584 -0.444 0.000 1.059 112 A CA -0.533 51.294 52.037 -0.351 0.000 0.691 112 A CB 1.674 20.510 19.000 -0.274 0.000 1.282 112 A HN -0.109 nan 8.150 nan 0.000 0.401 113 V N 2.234 121.827 119.914 -0.536 0.000 2.459 113 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 113 V C -0.588 175.343 176.094 -0.272 0.000 1.029 113 V CA -0.325 61.681 62.300 -0.489 0.000 0.874 113 V CB 1.099 32.421 31.823 -0.835 0.000 0.985 113 V HN 0.747 nan 8.190 nan 0.000 0.438 114 L N 3.516 124.698 121.223 -0.068 0.000 2.354 114 L HA 0.971 5.311 4.340 -0.000 0.000 0.264 114 L C -0.088 176.968 176.870 0.310 0.000 1.008 114 L CA -0.367 54.526 54.840 0.088 0.000 0.819 114 L CB 2.204 44.126 42.059 -0.228 0.000 1.339 114 L HN 0.782 nan 8.230 nan 0.000 0.420 115 A N -0.573 122.504 122.820 0.427 0.000 2.422 115 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 115 A C 0.362 178.073 177.584 0.211 0.000 1.041 115 A CA 0.197 52.396 52.037 0.270 0.000 0.708 115 A CB 1.369 20.428 19.000 0.098 0.000 1.257 115 A HN 0.834 nan 8.150 nan 0.000 0.414 116 T N -0.699 113.853 114.554 -0.003 0.000 2.852 116 T HA 0.160 4.510 4.350 -0.000 0.000 0.256 116 T C 0.743 175.242 174.700 -0.336 0.000 1.038 116 T CA 1.507 63.445 62.100 -0.270 0.000 1.141 116 T CB -0.488 68.135 68.868 -0.408 0.000 0.869 116 T HN 0.940 nan 8.240 nan 0.000 0.439 117 H N -0.193 118.803 119.070 -0.123 0.000 2.966 117 H HA 0.430 4.986 4.556 -0.000 0.000 0.330 117 H C -0.454 174.820 175.328 -0.090 0.000 1.292 117 H CA -0.303 55.663 56.048 -0.137 0.000 1.127 117 H CB 0.876 30.541 29.762 -0.163 0.000 1.863 117 H HN 0.149 nan 8.280 nan 0.000 0.543 118 D N -1.306 119.150 120.400 0.092 0.000 2.371 118 D HA -0.127 4.512 4.640 -0.000 0.000 0.221 118 D C 0.622 176.981 176.300 0.098 0.000 0.986 118 D CA 0.204 54.201 54.000 -0.006 0.000 0.899 118 D CB -0.445 40.303 40.800 -0.086 0.000 0.902 118 D HN 0.487 nan 8.370 nan 0.000 0.530 119 H N 1.061 120.220 119.070 0.148 0.000 3.016 119 H HA -0.056 4.500 4.556 -0.000 0.000 0.345 119 H C 1.056 176.494 175.328 0.183 0.000 1.066 119 H CA 0.653 56.803 56.048 0.170 0.000 1.390 119 H CB 0.778 30.689 29.762 0.247 0.000 1.344 119 H HN 0.005 nan 8.280 nan 0.000 0.605 120 N N 2.459 120.985 118.700 -0.289 0.000 2.094 120 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 120 N C 0.619 176.082 175.510 -0.079 0.000 1.023 120 N CA 1.964 54.970 53.050 -0.073 0.000 0.857 120 N CB 0.023 38.421 38.487 -0.150 0.000 1.013 120 N HN 0.572 nan 8.380 nan 0.000 0.426 121 D N -1.561 118.764 120.400 -0.125 0.000 2.363 121 D HA -0.039 4.600 4.640 -0.000 0.000 0.226 121 D C 0.732 176.509 176.300 -0.871 0.000 1.020 121 D CA 0.753 54.145 54.000 -1.013 0.000 0.892 121 D CB -0.088 40.309 40.800 -0.672 0.000 0.900 121 D HN 0.583 nan 8.370 nan 0.000 0.531 122 H N -1.011 118.010 119.070 -0.083 0.000 3.046 122 H HA 0.344 4.900 4.556 -0.000 0.000 0.262 122 H C 0.309 175.724 175.328 0.144 0.000 1.044 122 H CA -0.120 55.945 56.048 0.029 0.000 1.209 122 H CB 2.023 31.788 29.762 0.004 0.000 1.507 122 H HN 0.101 nan 8.280 nan 0.000 0.507 123 I N 1.063 121.820 120.570 0.311 0.000 2.686 123 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 123 I C -1.704 174.710 176.117 0.496 0.000 1.114 123 I CA -0.690 60.828 61.300 0.363 0.000 1.038 123 I CB 3.088 41.184 38.000 0.160 0.000 1.238 123 I HN -0.101 nan 8.210 nan 0.000 0.420 124 D N 4.524 125.202 120.400 0.463 0.000 2.788 124 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 124 D C 0.266 176.515 176.300 -0.086 0.000 1.236 124 D CA -0.456 53.654 54.000 0.183 0.000 0.898 124 D CB 2.491 43.310 40.800 0.032 0.000 1.401 124 D HN 0.279 nan 8.370 nan 0.000 0.549 125 V N 4.506 124.007 119.914 -0.689 0.000 2.407 125 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 125 V C 1.324 177.164 176.094 -0.424 0.000 1.055 125 V CA 1.734 63.378 62.300 -1.095 0.000 1.049 125 V CB -0.388 30.469 31.823 -1.610 0.000 0.662 125 V HN 0.603 nan 8.190 nan 0.000 0.455 126 N N -0.053 118.466 118.700 -0.302 0.000 2.270 126 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 126 N C 1.742 177.071 175.510 -0.302 0.000 1.016 126 N CA 1.603 54.533 53.050 -0.200 0.000 0.870 126 N CB -0.206 38.205 38.487 -0.126 0.000 0.979 126 N HN 0.449 nan 8.380 nan 0.000 0.431 127 V N 1.911 121.685 119.914 -0.233 0.000 2.307 127 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 127 V C 2.580 178.677 176.094 0.006 0.000 1.045 127 V CA 1.726 63.931 62.300 -0.158 0.000 1.024 127 V CB -0.920 30.857 31.823 -0.076 0.000 0.651 127 V HN 0.255 nan 8.190 nan 0.000 0.449 128 A N 0.135 123.048 122.820 0.155 0.000 1.908 128 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 128 A C 2.437 180.093 177.584 0.120 0.000 1.181 128 A CA 2.238 54.451 52.037 0.293 0.000 0.627 128 A CB -0.847 18.390 19.000 0.396 0.000 0.818 128 A HN 0.572 nan 8.150 nan 0.000 0.445 129 A N -0.145 122.674 122.820 -0.001 0.000 1.877 129 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 129 A C 2.534 180.103 177.584 -0.025 0.000 1.186 129 A CA 2.275 54.312 52.037 0.001 0.000 0.620 129 A CB -1.101 17.910 19.000 0.018 0.000 0.822 129 A HN 1.112 nan 8.150 nan 0.000 0.443 130 A N -0.457 122.204 122.820 -0.265 0.000 1.902 130 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 130 A C 1.477 179.009 177.584 -0.086 0.000 1.181 130 A CA 1.379 53.183 52.037 -0.388 0.000 0.623 130 A CB -1.036 17.401 19.000 -0.938 0.000 0.818 130 A HN 0.354 nan 8.150 nan 0.000 0.443 134 N N -0.362 118.379 118.700 0.068 0.000 2.348 134 N HA 0.158 4.898 4.740 -0.000 0.000 0.183 134 N C 0.351 175.886 175.510 0.043 0.000 1.094 134 N CA 0.471 53.558 53.050 0.060 0.000 0.885 134 N CB 0.739 39.270 38.487 0.073 0.000 1.065 134 N HN 0.137 nan 8.380 nan 0.000 0.472 135 C N 0.621 119.944 119.300 0.038 0.000 2.484 135 C HA 0.833 5.293 4.460 -0.000 0.000 0.409 135 C C 1.144 176.145 174.990 0.019 0.000 1.434 135 C CA -1.246 57.786 59.018 0.024 0.000 1.913 135 C CB 0.585 28.331 27.740 0.010 0.000 2.028 135 C HN 0.363 nan 8.230 nan 0.000 0.516 136 A N 0.562 123.385 122.820 0.005 0.000 2.386 136 A HA 0.205 4.525 4.320 -0.000 0.000 0.246 136 A C 0.848 178.436 177.584 0.008 0.000 1.089 136 A CA 0.171 52.209 52.037 0.003 0.000 0.790 136 A CB -0.059 18.936 19.000 -0.007 0.000 1.042 136 A HN 0.911 nan 8.150 nan 0.000 0.497 137 D N -0.335 120.070 120.400 0.008 0.000 2.264 137 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 137 D C 0.486 176.792 176.300 0.009 0.000 0.966 137 D CA 1.697 55.704 54.000 0.012 0.000 0.864 137 D CB 0.064 40.870 40.800 0.009 0.000 0.933 137 D HN 0.678 nan 8.370 nan 0.000 0.499 138 D N -1.114 119.284 120.400 -0.004 0.000 2.440 138 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 138 D C -0.028 176.252 176.300 -0.033 0.000 1.150 138 D CA -0.254 53.738 54.000 -0.012 0.000 0.832 138 D CB -0.179 40.612 40.800 -0.015 0.000 0.992 138 D HN -0.148 nan 8.370 nan 0.000 0.502 139 V N 3.174 123.061 119.914 -0.046 0.000 2.446 139 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 139 V C -1.873 174.136 176.094 -0.142 0.000 1.030 139 V CA -0.975 61.254 62.300 -0.118 0.000 1.033 139 V CB 0.560 32.289 31.823 -0.157 0.000 0.993 139 V HN 0.165 nan 8.190 nan 0.000 0.477 140 P HA 0.321 nan 4.420 nan 0.000 0.281 140 P C -1.013 176.089 177.300 -0.330 0.000 1.249 140 P CA -0.457 62.562 63.100 -0.135 0.000 0.810 140 P CB 0.746 32.384 31.700 -0.103 0.000 1.008 141 F N 2.000 121.741 119.950 -0.347 0.000 2.308 141 F HA 0.391 4.918 4.527 -0.000 0.000 0.370 141 F C 0.636 176.237 175.800 -0.332 0.000 1.100 141 F CA -0.468 57.138 58.000 -0.655 0.000 1.108 141 F CB 0.325 38.576 39.000 -1.249 0.000 1.293 141 F HN 0.034 nan 8.300 nan 0.000 0.478 142 I N 3.034 123.595 120.570 -0.015 0.000 2.331 142 I HA 0.764 4.934 4.170 -0.000 0.000 0.292 142 I C 0.549 176.950 176.117 0.474 0.000 0.998 142 I CA -0.238 61.169 61.300 0.178 0.000 1.267 142 I CB 1.053 39.066 38.000 0.022 0.000 1.386 142 I HN 0.655 nan 8.210 nan 0.000 0.476 143 G N 6.292 115.373 108.800 0.468 0.000 2.451 143 G HA2 0.455 4.414 3.960 -0.000 0.000 0.292 143 G HA3 0.455 4.414 3.960 -0.000 0.000 0.292 143 G C -3.285 171.717 174.900 0.170 0.000 1.427 143 G CA -0.835 44.482 45.100 0.362 0.000 0.792 143 G HN 0.278 nan 8.290 nan 0.000 0.498 144 P HA 0.171 nan 4.420 nan 0.000 0.271 144 P C 0.582 177.868 177.300 -0.024 0.000 1.244 144 P CA -0.205 62.884 63.100 -0.019 0.000 0.793 144 P CB 1.307 32.964 31.700 -0.072 0.000 0.984 145 K N 0.850 121.232 120.400 -0.031 0.000 2.052 145 K HA -0.226 4.094 4.320 -0.000 0.000 0.215 145 K C 2.095 178.652 176.600 -0.071 0.000 1.053 145 K CA 2.792 59.058 56.287 -0.034 0.000 0.934 145 K CB -1.464 31.012 32.500 -0.040 0.000 0.717 145 K HN 0.475 nan 8.250 nan 0.000 0.450 146 T N -1.024 113.471 114.554 -0.100 0.000 2.833 146 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 146 T C 1.902 176.460 174.700 -0.237 0.000 1.054 146 T CA 1.631 63.646 62.100 -0.141 0.000 1.135 146 T CB -0.514 68.283 68.868 -0.119 0.000 0.869 146 T HN 0.440 nan 8.240 nan 0.000 0.466 147 C N 0.479 119.609 119.300 -0.284 0.000 2.457 147 C HA 0.120 4.580 4.460 -0.000 0.000 0.278 147 C C 2.741 177.392 174.990 -0.565 0.000 1.309 147 C CA 0.168 58.841 59.018 -0.576 0.000 1.735 147 C CB -0.980 26.367 27.740 -0.655 0.000 1.992 147 C HN 0.445 nan 8.230 nan 0.000 0.493 148 V N 1.533 121.373 119.914 -0.123 0.000 2.358 148 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 148 V C 2.109 178.203 176.094 0.000 0.000 1.047 148 V CA 2.187 64.579 62.300 0.155 0.000 1.035 148 V CB -0.732 31.186 31.823 0.158 0.000 0.658 148 V HN 0.454 nan 8.190 nan 0.000 0.452 149 D N 0.025 120.363 120.400 -0.104 0.000 2.104 149 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 149 D C 1.971 178.122 176.300 -0.248 0.000 0.994 149 D CA 1.184 55.102 54.000 -0.138 0.000 0.830 149 D CB -0.349 40.371 40.800 -0.133 0.000 0.959 149 D HN 0.309 nan 8.370 nan 0.000 0.452 150 L N 0.070 121.044 121.223 -0.414 0.000 2.046 150 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 150 L C 2.077 178.381 176.870 -0.943 0.000 1.077 150 L CA 1.396 55.783 54.840 -0.754 0.000 0.747 150 L CB -0.531 40.992 42.059 -0.894 0.000 0.896 150 L HN 0.109 nan 8.230 nan 0.000 0.432 151 W N -0.031 120.906 121.300 -0.606 0.000 2.354 151 W HA -0.183 4.477 4.660 -0.000 0.000 0.315 151 W C 2.627 178.989 176.519 -0.263 0.000 1.206 151 W CA 1.364 58.477 57.345 -0.387 0.000 1.290 151 W CB -1.002 28.306 29.460 -0.253 0.000 1.152 151 W HN 0.166 nan 8.180 nan 0.000 0.489 152 I N 0.240 120.821 120.570 0.018 0.000 2.194 152 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 152 I C 2.639 178.745 176.117 -0.019 0.000 1.093 152 I CA 1.852 63.145 61.300 -0.012 0.000 1.355 152 I CB -1.167 36.823 38.000 -0.018 0.000 1.046 152 I HN -0.036 nan 8.210 nan 0.000 0.413 153 G N -0.100 108.647 108.800 -0.088 0.000 2.422 153 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 153 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 153 G C 1.170 176.133 174.900 0.104 0.000 1.146 153 G CA 0.224 45.295 45.100 -0.048 0.000 0.769 153 G HN 0.342 nan 8.290 nan 0.000 0.547 154 W N 0.322 121.640 121.300 0.030 0.000 2.699 154 W HA 0.280 4.940 4.660 0.000 0.000 0.249 154 W C 1.882 178.404 176.519 0.005 0.000 1.280 154 W CA 0.585 57.947 57.345 0.030 0.000 1.345 154 W CB -0.561 28.938 29.460 0.065 0.000 1.128 154 W HN 0.436 nan 8.180 nan 0.000 0.642 155 G N -1.208 107.702 108.800 0.182 0.000 2.192 155 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.193 155 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.193 155 G C -0.128 174.783 174.900 0.018 0.000 0.999 155 G CA -0.223 44.928 45.100 0.085 0.000 0.659 155 G HN -0.043 nan 8.290 nan 0.000 0.503 156 V N 2.460 122.362 119.914 -0.019 0.000 2.485 156 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 156 V C -1.224 174.801 176.094 -0.115 0.000 1.022 156 V CA -0.714 61.475 62.300 -0.185 0.000 1.067 156 V CB 0.785 32.334 31.823 -0.456 0.000 0.967 156 V HN 0.153 nan 8.190 nan 0.000 0.479 157 P HA 0.111 nan 4.420 nan 0.000 0.269 157 P C 0.598 177.867 177.300 -0.052 0.000 1.209 157 P CA -0.331 62.739 63.100 -0.049 0.000 0.776 157 P CB 0.455 32.136 31.700 -0.031 0.000 0.876 158 K N 1.719 122.104 120.400 -0.024 0.000 2.418 158 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 158 K C 0.623 177.222 176.600 -0.002 0.000 1.035 158 K CA 1.101 57.382 56.287 -0.010 0.000 1.003 158 K CB -0.087 32.412 32.500 -0.001 0.000 0.793 158 K HN 0.354 nan 8.250 nan 0.000 0.494 159 E N 1.054 121.252 120.200 -0.004 0.000 2.358 159 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 159 E C 1.356 177.961 176.600 0.008 0.000 1.010 159 E CA 0.324 56.725 56.400 0.003 0.000 0.856 159 E CB 0.164 29.864 29.700 0.001 0.000 0.795 159 E HN 0.251 nan 8.360 nan 0.000 0.504 160 R N 0.023 120.528 120.500 0.009 0.000 2.334 160 R HA 0.194 4.534 4.340 -0.000 0.000 0.216 160 R C -0.074 176.262 176.300 0.060 0.000 0.905 160 R CA 0.030 56.154 56.100 0.040 0.000 1.064 160 R CB 0.145 30.484 30.300 0.065 0.000 1.046 160 R HN 0.103 nan 8.270 nan 0.000 0.508 161 C N 1.417 120.736 119.300 0.032 0.000 2.358 161 C HA 0.586 5.046 4.460 -0.000 0.000 0.342 161 C C 0.397 175.428 174.990 0.068 0.000 1.234 161 C CA -0.675 58.382 59.018 0.064 0.000 1.969 161 C CB 0.919 28.711 27.740 0.088 0.000 2.346 161 C HN 0.255 nan 8.230 nan 0.000 0.525 162 I N 2.885 123.511 120.570 0.092 0.000 2.410 162 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 162 I C -0.420 175.765 176.117 0.113 0.000 1.009 162 I CA -0.357 60.987 61.300 0.073 0.000 1.111 162 I CB 1.319 39.341 38.000 0.037 0.000 1.262 162 I HN 0.312 nan 8.210 nan 0.000 0.443 163 V N 6.884 126.848 119.914 0.082 0.000 2.530 163 V HA 0.302 4.422 4.120 -0.000 0.000 0.282 163 V C 0.175 176.299 176.094 0.050 0.000 1.048 163 V CA -0.504 61.841 62.300 0.075 0.000 0.997 163 V CB 1.308 33.156 31.823 0.041 0.000 0.987 163 V HN 0.531 nan 8.190 nan 0.000 0.477 164 V N 2.305 122.249 119.914 0.050 0.000 2.656 164 V HA 0.698 4.818 4.120 -0.000 0.000 0.307 164 V C -0.557 175.522 176.094 -0.026 0.000 1.051 164 V CA -1.043 61.269 62.300 0.020 0.000 0.893 164 V CB 1.580 33.438 31.823 0.058 0.000 0.999 164 V HN 0.806 nan 8.190 nan 0.000 0.426 165 K N 3.333 123.707 120.400 -0.044 0.000 2.221 165 K HA 0.630 4.950 4.320 -0.000 0.000 0.243 165 K C -2.867 173.679 176.600 -0.089 0.000 0.968 165 K CA -2.153 54.093 56.287 -0.069 0.000 0.846 165 K CB 2.083 34.550 32.500 -0.054 0.000 1.141 165 K HN 0.448 nan 8.250 nan 0.000 0.434 166 P HA -0.044 nan 4.420 nan 0.000 0.263 166 P C 0.400 177.664 177.300 -0.060 0.000 1.195 166 P CA 0.962 63.995 63.100 -0.112 0.000 0.762 166 P CB 0.482 32.110 31.700 -0.121 0.000 0.799 167 G N 2.386 111.162 108.800 -0.041 0.000 2.352 167 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.204 167 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.204 167 G C -0.158 174.730 174.900 -0.019 0.000 1.004 167 G CA -0.458 44.640 45.100 -0.003 0.000 0.648 167 G HN 0.486 nan 8.290 nan 0.000 0.491 168 D N 0.639 121.010 120.400 -0.048 0.000 2.362 168 D HA 0.520 5.160 4.640 -0.000 0.000 0.242 168 D C 0.301 176.529 176.300 -0.120 0.000 1.132 168 D CA 0.217 54.178 54.000 -0.066 0.000 0.907 168 D CB 1.984 42.754 40.800 -0.051 0.000 1.195 168 D HN 0.282 nan 8.370 nan 0.000 0.429 169 V N 1.553 121.373 119.914 -0.157 0.000 2.588 169 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 169 V C -0.165 175.828 176.094 -0.170 0.000 1.042 169 V CA -0.819 61.317 62.300 -0.273 0.000 0.877 169 V CB 2.153 33.742 31.823 -0.390 0.000 0.996 169 V HN 0.249 nan 8.190 nan 0.000 0.425 170 V N 4.014 123.833 119.914 -0.158 0.000 2.407 170 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 170 V C -0.226 175.814 176.094 -0.090 0.000 1.018 170 V CA -0.970 61.271 62.300 -0.099 0.000 0.842 170 V CB 1.798 33.577 31.823 -0.072 0.000 0.996 170 V HN 0.827 nan 8.190 nan 0.000 0.426 171 K N 4.302 124.661 120.400 -0.069 0.000 2.250 171 K HA 0.487 4.807 4.320 -0.000 0.000 0.280 171 K C -0.950 175.625 176.600 -0.042 0.000 1.098 171 K CA -0.127 56.132 56.287 -0.047 0.000 0.916 171 K CB 0.903 33.382 32.500 -0.035 0.000 1.209 171 K HN 0.474 nan 8.250 nan 0.000 0.461 172 V N 6.901 126.790 119.914 -0.042 0.000 2.318 172 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 172 V C 0.873 176.943 176.094 -0.039 0.000 1.030 172 V CA -0.506 61.763 62.300 -0.052 0.000 0.844 172 V CB 0.562 32.337 31.823 -0.079 0.000 1.015 172 V HN 0.989 nan 8.190 nan 0.000 0.460 173 K N 2.559 122.940 120.400 -0.031 0.000 7.614 173 K HA -0.351 3.969 4.320 -0.000 0.000 0.367 173 K C 1.089 177.687 176.600 -0.005 0.000 0.578 173 K CA 2.521 58.797 56.287 -0.018 0.000 1.269 173 K CB -0.680 31.808 32.500 -0.020 0.000 0.795 173 K HN 0.751 nan 8.250 nan 0.000 0.991 174 D N 0.030 120.429 120.400 -0.001 0.000 2.417 174 D HA 0.245 4.885 4.640 -0.000 0.000 0.207 174 D C -0.047 176.264 176.300 0.019 0.000 1.075 174 D CA 0.191 54.200 54.000 0.015 0.000 0.851 174 D CB 0.453 41.268 40.800 0.025 0.000 0.976 174 D HN 0.223 nan 8.370 nan 0.000 0.505 175 I N 1.508 122.081 120.570 0.006 0.000 2.339 175 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 175 I C 0.074 176.211 176.117 0.033 0.000 0.994 175 I CA -0.656 60.657 61.300 0.021 0.000 1.191 175 I CB 1.821 39.820 38.000 -0.003 0.000 1.343 175 I HN -0.193 nan 8.210 nan 0.000 0.458 176 E N 7.269 127.505 120.200 0.061 0.000 2.052 176 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 176 E C -0.792 175.859 176.600 0.085 0.000 1.071 176 E CA -0.478 55.957 56.400 0.059 0.000 0.851 176 E CB 0.681 30.453 29.700 0.121 0.000 1.066 176 E HN 0.478 nan 8.360 nan 0.000 0.396 177 I N 5.133 125.691 120.570 -0.021 0.000 2.301 177 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 177 I C 0.194 176.214 176.117 -0.162 0.000 1.046 177 I CA -0.416 60.817 61.300 -0.110 0.000 1.282 177 I CB 0.552 38.464 38.000 -0.147 0.000 1.409 177 I HN 0.388 nan 8.210 nan 0.000 0.484 178 H N 5.707 124.638 119.070 -0.231 0.000 2.552 178 H HA 0.466 5.022 4.556 -0.000 0.000 0.311 178 H C -0.147 175.048 175.328 -0.221 0.000 1.071 178 H CA -0.677 55.253 56.048 -0.197 0.000 1.307 178 H CB 1.682 31.299 29.762 -0.241 0.000 1.416 178 H HN 0.679 nan 8.280 nan 0.000 0.464 179 A N 5.721 128.491 122.820 -0.083 0.000 2.309 179 A HA 0.489 4.808 4.320 -0.000 0.000 0.290 179 A C -0.160 177.291 177.584 -0.221 0.000 1.206 179 A CA -0.403 51.537 52.037 -0.162 0.000 0.850 179 A CB 0.145 19.084 19.000 -0.101 0.000 1.118 179 A HN 0.625 nan 8.150 nan 0.000 0.523 180 L N 1.113 122.122 121.223 -0.357 0.000 2.235 180 L HA 0.453 4.793 4.340 -0.000 0.000 0.260 180 L C -0.754 175.916 176.870 -0.332 0.000 1.025 180 L CA -1.261 53.362 54.840 -0.361 0.000 0.836 180 L CB 1.306 42.954 42.059 -0.685 0.000 1.395 180 L HN 0.574 nan 8.230 nan 0.000 0.443 181 D N 0.926 121.214 120.400 -0.187 0.000 2.390 181 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 181 D C -0.187 175.643 176.300 -0.785 0.000 1.144 181 D CA 0.099 53.907 54.000 -0.321 0.000 0.880 181 D CB 1.145 41.846 40.800 -0.165 0.000 1.182 181 D HN 0.593 nan 8.370 nan 0.000 0.451 182 A N 2.044 124.384 122.820 -0.799 0.000 2.248 182 A HA 0.796 5.116 4.320 -0.000 0.000 0.316 182 A C -0.974 175.991 177.584 -1.032 0.000 1.101 182 A CA -0.618 50.867 52.037 -0.920 0.000 0.875 182 A CB 0.602 19.376 19.000 -0.378 0.000 1.207 182 A HN 0.477 nan 8.150 nan 0.000 0.504 183 F N -0.369 119.574 119.950 -0.012 0.000 2.569 183 F HA 0.523 5.050 4.527 -0.000 0.000 0.312 183 F C -0.388 175.445 175.800 0.056 0.000 1.109 183 F CA -0.714 57.278 58.000 -0.012 0.000 0.919 183 F CB 2.026 40.991 39.000 -0.058 0.000 1.211 183 F HN 0.458 nan 8.300 nan 0.000 0.446 184 D N 0.443 120.949 120.400 0.176 0.000 2.650 184 D HA 0.607 5.247 4.640 -0.000 0.000 0.255 184 D C -0.348 175.895 176.300 -0.094 0.000 1.135 184 D CA -0.570 53.459 54.000 0.048 0.000 1.099 184 D CB 1.470 42.258 40.800 -0.018 0.000 1.273 184 D HN 0.416 nan 8.370 nan 0.000 0.628 207 D N 0.086 120.441 120.400 -0.075 0.000 2.350 207 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 207 D C 1.715 177.973 176.300 -0.071 0.000 1.031 207 D CA 0.373 54.334 54.000 -0.066 0.000 0.861 207 D CB 0.578 41.344 40.800 -0.056 0.000 0.926 207 D HN 0.171 nan 8.370 nan 0.000 0.520 208 R N -0.209 120.246 120.500 -0.076 0.000 2.164 208 R HA 0.445 4.785 4.340 -0.000 0.000 0.198 208 R C 0.324 176.589 176.300 -0.057 0.000 1.028 208 R CA 0.382 56.440 56.100 -0.069 0.000 1.083 208 R CB 0.832 31.092 30.300 -0.068 0.000 1.026 208 R HN -0.028 nan 8.270 nan 0.000 0.514 209 A N 0.632 123.403 122.820 -0.082 0.000 2.549 209 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 209 A C -1.055 176.416 177.584 -0.188 0.000 1.061 209 A CA -0.660 51.333 52.037 -0.074 0.000 0.690 209 A CB 1.690 20.693 19.000 0.004 0.000 1.287 209 A HN 0.005 nan 8.150 nan 0.000 0.402 210 V N -0.583 119.161 119.914 -0.284 0.000 3.007 210 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 210 V C -0.888 174.844 176.094 -0.604 0.000 1.120 210 V CA -1.191 60.839 62.300 -0.450 0.000 0.980 210 V CB 2.070 33.592 31.823 -0.502 0.000 1.033 210 V HN 0.736 nan 8.190 nan 0.000 0.429 211 N N 1.058 119.394 118.700 -0.606 0.000 2.456 211 N HA 0.651 5.391 4.740 -0.000 0.000 0.296 211 N C -1.482 173.554 175.510 -0.790 0.000 1.102 211 N CA -0.252 52.431 53.050 -0.613 0.000 0.924 211 N CB 1.204 39.419 38.487 -0.453 0.000 1.186 211 N HN 0.775 nan 8.380 nan 0.000 0.492 212 Y N 0.546 120.527 120.300 -0.532 0.000 2.377 212 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 212 Y C -0.269 175.119 175.900 -0.854 0.000 1.011 212 Y CA -0.944 56.720 58.100 -0.727 0.000 1.093 212 Y CB 1.369 39.285 38.460 -0.907 0.000 1.201 212 Y HN 0.285 nan 8.280 nan 0.000 0.455 213 L N 4.695 125.568 121.223 -0.583 0.000 2.316 213 L HA 0.588 4.928 4.340 -0.000 0.000 0.280 213 L C -1.799 174.815 176.870 -0.427 0.000 1.006 213 L CA -0.608 53.967 54.840 -0.441 0.000 0.836 213 L CB -0.013 41.837 42.059 -0.348 0.000 1.221 213 L HN 0.359 nan 8.230 nan 0.000 0.418 214 F N 4.258 124.136 119.950 -0.121 0.000 2.390 214 F HA 0.434 4.961 4.527 -0.000 0.000 0.361 214 F C 0.518 176.223 175.800 -0.159 0.000 1.124 214 F CA -0.412 57.499 58.000 -0.148 0.000 1.149 214 F CB 0.737 39.594 39.000 -0.238 0.000 1.160 214 F HN 0.293 nan 8.300 nan 0.000 0.501 215 K N 2.746 123.190 120.400 0.072 0.000 2.281 215 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 215 K C 0.081 176.713 176.600 0.053 0.000 1.048 215 K CA -0.529 55.783 56.287 0.043 0.000 0.898 215 K CB 1.182 33.719 32.500 0.063 0.000 1.128 215 K HN 0.701 nan 8.250 nan 0.000 0.460 216 T N -0.698 113.875 114.554 0.032 0.000 2.950 216 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 216 T C -2.001 172.770 174.700 0.118 0.000 1.035 216 T CA -2.158 59.980 62.100 0.064 0.000 1.028 216 T CB 1.542 70.439 68.868 0.048 0.000 1.109 216 T HN 0.132 nan 8.240 nan 0.000 0.514 217 P HA 0.160 nan 4.420 nan 0.000 0.230 217 P C 1.231 178.629 177.300 0.163 0.000 1.158 217 P CA 0.545 63.717 63.100 0.120 0.000 0.769 217 P CB -0.195 31.561 31.700 0.094 0.000 0.807 218 G N -1.777 107.163 108.800 0.233 0.000 3.126 218 G HA2 0.488 4.448 3.960 -0.000 0.000 0.224 218 G HA3 0.488 4.448 3.960 -0.000 0.000 0.224 218 G C 0.483 175.696 174.900 0.521 0.000 1.142 218 G CA 0.338 45.621 45.100 0.306 0.000 0.759 218 G HN 0.542 nan 8.290 nan 0.000 0.550 219 G N -0.669 108.424 108.800 0.488 0.000 2.369 219 G HA2 0.455 4.415 3.960 -0.000 0.000 0.307 219 G HA3 0.455 4.415 3.960 -0.000 0.000 0.307 219 G C -0.743 174.286 174.900 0.216 0.000 1.327 219 G CA -0.046 45.339 45.100 0.475 0.000 0.963 219 G HN 1.055 nan 8.290 nan 0.000 0.590 220 S N -1.252 114.454 115.700 0.010 0.000 2.513 220 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 220 S C -0.984 173.501 174.600 -0.191 0.000 1.087 220 S CA -0.789 57.340 58.200 -0.118 0.000 1.012 220 S CB 2.102 65.255 63.200 -0.078 0.000 1.044 220 S HN 1.848 nan 8.310 nan 0.000 0.485 221 L N 2.679 123.796 121.223 -0.176 0.000 2.349 221 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 221 L C -1.705 175.223 176.870 0.097 0.000 0.996 221 L CA -0.738 54.058 54.840 -0.073 0.000 0.825 221 L CB 1.421 43.370 42.059 -0.184 0.000 1.243 221 L HN 0.866 nan 8.230 nan 0.000 0.412 222 Y N 5.057 125.321 120.300 -0.060 0.000 2.454 222 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 222 Y C -0.642 175.282 175.900 0.040 0.000 0.970 222 Y CA -0.188 57.890 58.100 -0.037 0.000 1.204 222 Y CB 0.172 38.572 38.460 -0.101 0.000 1.122 222 Y HN 0.636 nan 8.280 nan 0.000 0.514 223 H N 4.434 123.408 119.070 -0.159 0.000 2.541 223 H HA 0.211 4.767 4.556 -0.000 0.000 0.316 223 H C 0.218 175.482 175.328 -0.107 0.000 1.043 223 H CA 0.207 56.286 56.048 0.052 0.000 1.232 223 H CB 1.449 31.408 29.762 0.328 0.000 1.406 223 H HN 0.765 nan 8.280 nan 0.000 0.469 224 S N 2.602 118.385 115.700 0.139 0.000 2.557 224 S HA 0.220 4.690 4.470 -0.000 0.000 0.223 224 S C 1.342 176.131 174.600 0.316 0.000 0.969 224 S CA 0.215 58.569 58.200 0.257 0.000 0.927 224 S CB 0.219 63.745 63.200 0.544 0.000 0.806 224 S HN 0.959 nan 8.310 nan 0.000 0.489 225 G N 2.537 111.597 108.800 0.433 0.000 2.596 225 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.304 225 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.304 225 G C 0.013 175.115 174.900 0.336 0.000 1.189 225 G CA 0.674 45.967 45.100 0.322 0.000 0.986 225 G HN 0.595 nan 8.290 nan 0.000 0.548 226 D N 0.844 121.447 120.400 0.339 0.000 2.891 226 D HA 0.489 5.129 4.640 -0.000 0.000 0.312 226 D C 0.395 176.763 176.300 0.113 0.000 1.354 226 D CA 0.320 54.463 54.000 0.238 0.000 0.838 226 D CB -0.223 40.675 40.800 0.164 0.000 1.117 226 D HN 0.355 nan 8.370 nan 0.000 0.473 227 S N 0.358 116.206 115.700 0.246 0.000 2.549 227 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 227 S C 0.002 174.762 174.600 0.268 0.000 1.321 227 S CA -0.350 58.034 58.200 0.307 0.000 1.054 227 S CB 0.399 63.896 63.200 0.497 0.000 0.899 227 S HN 0.370 nan 8.310 nan 0.000 0.497 228 H N 0.542 119.760 119.070 0.247 0.000 2.671 228 H HA 0.179 4.735 4.556 -0.000 0.000 0.372 228 H C -0.231 175.262 175.328 0.276 0.000 1.227 228 H CA -0.167 56.021 56.048 0.232 0.000 1.426 228 H CB 0.171 30.026 29.762 0.156 0.000 1.480 228 H HN 0.616 nan 8.280 nan 0.000 0.611 229 Y N 0.658 121.137 120.300 0.297 0.000 2.620 229 Y HA 0.139 4.689 4.550 -0.000 0.000 0.330 229 Y C 0.291 176.181 175.900 -0.016 0.000 1.186 229 Y CA 0.582 58.831 58.100 0.247 0.000 1.467 229 Y CB 0.356 38.921 38.460 0.175 0.000 1.262 229 Y HN 0.498 nan 8.280 nan 0.000 0.550 230 S N 3.959 119.029 115.700 -1.051 0.000 2.569 230 S HA 0.317 4.787 4.470 -0.000 0.000 0.280 230 S C 0.324 174.193 174.600 -1.218 0.000 1.111 230 S CA -0.974 56.569 58.200 -1.095 0.000 0.887 230 S CB 0.965 63.237 63.200 -1.547 0.000 1.095 230 S HN 0.829 nan 8.310 nan 0.000 0.476 231 N N 1.519 119.760 118.700 -0.765 0.000 2.443 231 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 231 N C 0.528 175.629 175.510 -0.681 0.000 1.037 231 N CA 1.137 53.818 53.050 -0.615 0.000 0.896 231 N CB -0.339 37.821 38.487 -0.545 0.000 0.959 231 N HN 0.646 nan 8.380 nan 0.000 0.442 232 Y N -0.712 119.218 120.300 -0.617 0.000 2.578 232 Y HA 0.016 4.566 4.550 -0.000 0.000 0.297 232 Y C 1.259 176.823 175.900 -0.560 0.000 1.176 232 Y CA -0.045 57.761 58.100 -0.489 0.000 1.315 232 Y CB -0.478 37.821 38.460 -0.268 0.000 1.031 232 Y HN 0.028 nan 8.280 nan 0.000 0.524 233 Y N -0.423 119.620 120.300 -0.427 0.000 2.293 233 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 233 Y C 2.426 178.210 175.900 -0.193 0.000 1.137 233 Y CA 0.545 58.484 58.100 -0.269 0.000 1.202 233 Y CB -0.818 37.431 38.460 -0.351 0.000 0.990 233 Y HN 0.156 nan 8.280 nan 0.000 0.537 234 A N -0.035 122.758 122.820 -0.044 0.000 1.933 234 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 234 A C 2.300 179.878 177.584 -0.009 0.000 1.175 234 A CA 1.783 53.805 52.037 -0.024 0.000 0.628 234 A CB -0.580 18.393 19.000 -0.046 0.000 0.814 234 A HN 0.419 nan 8.150 nan 0.000 0.444 235 K N -0.763 119.610 120.400 -0.046 0.000 2.026 235 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 235 K C 1.801 178.470 176.600 0.116 0.000 1.048 235 K CA 1.808 58.101 56.287 0.010 0.000 0.929 235 K CB -0.344 32.162 32.500 0.010 0.000 0.713 235 K HN 0.756 nan 8.250 nan 0.000 0.439 236 H N -1.547 117.642 119.070 0.199 0.000 2.457 236 H HA -0.014 4.542 4.556 -0.000 0.000 0.294 236 H C 2.011 177.440 175.328 0.168 0.000 1.064 236 H CA 0.544 56.748 56.048 0.259 0.000 1.330 236 H CB 0.070 29.996 29.762 0.272 0.000 1.395 236 H HN 0.423 nan 8.280 nan 0.000 0.541 237 G N 0.787 109.682 108.800 0.158 0.000 2.403 237 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 237 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 237 G C 1.525 176.464 174.900 0.066 0.000 1.154 237 G CA 0.575 45.713 45.100 0.063 0.000 0.784 237 G HN 0.304 nan 8.290 nan 0.000 0.538 238 N N 0.872 119.611 118.700 0.065 0.000 2.142 238 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 238 N C 2.079 177.596 175.510 0.012 0.000 1.023 238 N CA 1.041 54.114 53.050 0.037 0.000 0.852 238 N CB -0.234 38.271 38.487 0.030 0.000 0.998 238 N HN 0.480 nan 8.380 nan 0.000 0.424 239 E N -0.755 119.454 120.200 0.015 0.000 2.299 239 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 239 E C -0.066 176.292 176.600 -0.402 0.000 0.998 239 E CA 0.559 56.858 56.400 -0.169 0.000 0.851 239 E CB 0.251 29.848 29.700 -0.172 0.000 0.795 239 E HN 0.446 nan 8.360 nan 0.000 0.492 240 H N -0.169 118.917 119.070 0.026 0.000 2.821 240 H HA 0.221 4.777 4.556 -0.000 0.000 0.373 240 H C -0.824 174.492 175.328 -0.019 0.000 1.165 240 H CA -0.665 55.372 56.048 -0.018 0.000 1.154 240 H CB 1.446 31.184 29.762 -0.040 0.000 1.765 240 H HN -0.048 nan 8.280 nan 0.000 0.549 241 Q N 2.552 122.404 119.800 0.086 0.000 2.337 241 Q HA 0.332 4.672 4.340 -0.000 0.000 0.255 241 Q C -0.979 175.028 176.000 0.011 0.000 0.997 241 Q CA -0.372 55.456 55.803 0.042 0.000 0.925 241 Q CB 0.156 28.917 28.738 0.038 0.000 1.212 241 Q HN 0.448 nan 8.270 nan 0.000 0.436 242 I N 4.260 124.815 120.570 -0.025 0.000 2.406 242 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 242 I C 0.023 176.032 176.117 -0.180 0.000 0.999 242 I CA -0.555 60.692 61.300 -0.089 0.000 1.124 242 I CB 1.665 39.601 38.000 -0.107 0.000 1.289 242 I HN 0.665 nan 8.210 nan 0.000 0.441 243 D N 4.110 124.317 120.400 -0.321 0.000 2.527 243 D HA 0.116 4.756 4.640 -0.000 0.000 0.249 243 D C 0.301 176.228 176.300 -0.622 0.000 1.029 243 D CA 1.217 54.817 54.000 -0.667 0.000 0.951 243 D CB 0.440 40.431 40.800 -1.349 0.000 1.093 243 D HN 0.141 nan 8.370 nan 0.000 0.464 244 V N 1.092 120.708 119.914 -0.497 0.000 2.417 244 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 244 V C -0.282 175.654 176.094 -0.263 0.000 1.024 244 V CA -0.859 61.221 62.300 -0.367 0.000 0.861 244 V CB 1.411 33.059 31.823 -0.292 0.000 0.985 244 V HN 0.211 nan 8.190 nan 0.000 0.436 245 A N 6.109 128.738 122.820 -0.318 0.000 2.318 245 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 245 A C -0.973 176.388 177.584 -0.372 0.000 1.159 245 A CA -0.517 51.360 52.037 -0.267 0.000 0.799 245 A CB 0.849 19.636 19.000 -0.356 0.000 1.194 245 A HN 0.793 nan 8.150 nan 0.000 0.479 246 L N 2.487 123.489 121.223 -0.368 0.000 2.313 246 L HA 0.694 5.034 4.340 -0.000 0.000 0.283 246 L C 0.598 177.107 176.870 -0.601 0.000 1.013 246 L CA -0.350 54.035 54.840 -0.758 0.000 0.816 246 L CB 2.119 43.465 42.059 -1.188 0.000 1.236 246 L HN 0.808 nan 8.230 nan 0.000 0.419 247 G N 0.863 109.361 108.800 -0.504 0.000 2.566 247 G HA2 0.422 4.382 3.960 -0.000 0.000 0.311 247 G HA3 0.422 4.382 3.960 -0.000 0.000 0.311 247 G C -0.835 174.242 174.900 0.294 0.000 1.322 247 G CA -0.411 44.663 45.100 -0.044 0.000 0.969 247 G HN 0.427 nan 8.290 nan 0.000 0.490 248 S N 1.199 117.215 115.700 0.526 0.000 2.465 248 S HA 0.155 4.625 4.470 -0.000 0.000 0.307 248 S C -0.535 174.287 174.600 0.369 0.000 1.187 248 S CA -0.110 58.400 58.200 0.516 0.000 1.141 248 S CB -0.309 63.072 63.200 0.301 0.000 1.108 248 S HN 0.465 nan 8.310 nan 0.000 0.525 249 Y N 2.726 123.201 120.300 0.291 0.000 2.453 249 Y HA 0.725 5.275 4.550 -0.000 0.000 0.326 249 Y C 0.368 176.413 175.900 0.241 0.000 1.186 249 Y CA -0.376 57.837 58.100 0.190 0.000 1.200 249 Y CB 1.294 39.806 38.460 0.087 0.000 1.247 249 Y HN 0.668 nan 8.280 nan 0.000 0.482 250 G N 3.039 111.537 108.800 -0.504 0.000 2.377 250 G HA2 0.271 4.231 3.960 -0.000 0.000 0.297 250 G HA3 0.271 4.231 3.960 -0.000 0.000 0.297 250 G C -2.043 172.731 174.900 -0.210 0.000 1.547 250 G CA -1.120 43.831 45.100 -0.248 0.000 0.833 250 G HN 0.569 nan 8.290 nan 0.000 0.583 251 E N 1.074 121.243 120.200 -0.052 0.000 1.963 251 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 251 E C 0.205 176.750 176.600 -0.092 0.000 1.061 251 E CA -0.542 55.822 56.400 -0.060 0.000 0.847 251 E CB 0.028 29.700 29.700 -0.047 0.000 1.083 251 E HN 0.342 nan 8.360 nan 0.000 0.402 252 N N 5.497 124.173 118.700 -0.040 0.000 2.454 252 N HA 0.103 4.843 4.740 -0.000 0.000 0.260 252 N C -2.249 173.128 175.510 -0.221 0.000 1.218 252 N CA -0.892 52.097 53.050 -0.102 0.000 0.904 252 N CB 0.539 39.062 38.487 0.059 0.000 1.065 252 N HN 0.381 nan 8.380 nan 0.000 0.462 253 P HA 0.088 nan 4.420 nan 0.000 0.272 253 P C 0.080 177.308 177.300 -0.119 0.000 1.230 253 P CA -0.360 62.586 63.100 -0.257 0.000 0.788 253 P CB 0.718 32.230 31.700 -0.315 0.000 0.949 254 R N 1.355 121.807 120.500 -0.079 0.000 2.480 254 R HA 0.239 4.579 4.340 -0.000 0.000 0.303 254 R C 0.927 177.210 176.300 -0.027 0.000 0.985 254 R CA 1.268 57.345 56.100 -0.039 0.000 1.051 254 R CB -1.151 29.132 30.300 -0.029 0.000 0.935 254 R HN 0.847 nan 8.270 nan 0.000 0.410 255 G N 4.025 112.820 108.800 -0.009 0.000 2.141 255 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 255 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 255 G C -0.187 174.723 174.900 0.017 0.000 0.984 255 G CA -0.071 45.031 45.100 0.004 0.000 0.660 255 G HN 0.494 nan 8.290 nan 0.000 0.525 256 I N 0.953 121.535 120.570 0.021 0.000 2.582 256 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 256 I C -0.319 175.858 176.117 0.100 0.000 1.066 256 I CA -0.385 60.953 61.300 0.063 0.000 1.053 256 I CB 2.069 40.107 38.000 0.063 0.000 1.241 256 I HN -0.013 nan 8.210 nan 0.000 0.421 257 T N 3.978 118.618 114.554 0.144 0.000 3.009 257 T HA 0.260 4.610 4.350 -0.000 0.000 0.346 257 T C 0.183 175.071 174.700 0.313 0.000 1.092 257 T CA -0.284 61.935 62.100 0.199 0.000 1.080 257 T CB 1.427 70.394 68.868 0.165 0.000 1.037 257 T HN 0.534 nan 8.240 nan 0.000 0.487 258 D N 1.257 121.816 120.400 0.265 0.000 2.415 258 D HA 0.184 4.824 4.640 -0.000 0.000 0.269 258 D C 0.604 176.793 176.300 -0.185 0.000 1.099 258 D CA 0.547 54.621 54.000 0.124 0.000 0.865 258 D CB 0.676 41.532 40.800 0.093 0.000 1.359 258 D HN 0.192 nan 8.370 nan 0.000 0.506 262 S N 0.707 116.622 115.700 0.358 0.000 2.368 262 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 262 S C 2.430 177.069 174.600 0.065 0.000 1.029 262 S CA 1.222 59.522 58.200 0.167 0.000 0.988 262 S CB -1.225 62.074 63.200 0.165 0.000 0.838 262 S HN 1.381 nan 8.310 nan 0.000 0.462 263 A N 2.057 124.924 122.820 0.077 0.000 1.930 263 A HA 0.036 4.355 4.320 -0.000 0.000 0.217 263 A C 1.129 178.694 177.584 -0.031 0.000 1.175 263 A CA 1.104 53.166 52.037 0.042 0.000 0.627 263 A CB -0.816 18.205 19.000 0.035 0.000 0.815 263 A HN 0.497 nan 8.150 nan 0.000 0.443 270 E N 0.828 120.860 120.200 -0.280 0.000 2.072 270 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 270 E C 2.605 179.226 176.600 0.035 0.000 0.985 270 E CA 1.426 57.884 56.400 0.097 0.000 0.801 270 E CB -0.081 29.769 29.700 0.251 0.000 0.750 270 E HN 0.389 nan 8.360 nan 0.000 0.452 271 A N 0.960 123.775 122.820 -0.008 0.000 1.898 271 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 271 A C 2.126 179.681 177.584 -0.049 0.000 1.181 271 A CA 0.917 52.962 52.037 0.014 0.000 0.620 271 A CB -0.506 18.544 19.000 0.083 0.000 0.819 271 A HN 0.306 nan 8.150 nan 0.000 0.442 272 L N -0.901 120.221 121.223 -0.170 0.000 2.478 272 L HA -0.036 4.304 4.340 -0.000 0.000 0.223 272 L C 0.167 176.952 176.870 -0.143 0.000 1.140 272 L CA 0.177 54.883 54.840 -0.224 0.000 0.842 272 L CB -0.446 41.334 42.059 -0.465 0.000 0.953 272 L HN 0.427 nan 8.230 nan 0.000 0.452 273 N N -0.228 118.421 118.700 -0.085 0.000 2.725 273 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 273 N C 0.251 175.743 175.510 -0.030 0.000 1.103 273 N CA 0.859 53.904 53.050 -0.008 0.000 0.707 273 N CB -1.027 37.472 38.487 0.021 0.000 1.043 273 N HN 0.399 nan 8.380 nan 0.000 0.553 274 A N 0.184 122.927 122.820 -0.128 0.000 2.346 274 A HA 0.350 4.670 4.320 -0.000 0.000 0.252 274 A C 1.366 178.948 177.584 -0.003 0.000 1.089 274 A CA 0.120 52.064 52.037 -0.154 0.000 0.797 274 A CB 0.624 19.436 19.000 -0.313 0.000 1.047 274 A HN 0.112 nan 8.150 nan 0.000 0.494 275 K N -0.451 119.944 120.400 -0.010 0.000 2.308 275 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 275 K C -0.285 176.386 176.600 0.119 0.000 1.049 275 K CA 0.735 57.105 56.287 0.139 0.000 0.991 275 K CB 0.357 33.019 32.500 0.270 0.000 0.836 275 K HN 0.444 nan 8.250 nan 0.000 0.500 276 V N 1.628 121.517 119.914 -0.042 0.000 2.709 276 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 276 V C -0.632 175.291 176.094 -0.286 0.000 1.062 276 V CA -1.004 61.216 62.300 -0.133 0.000 0.901 276 V CB 2.474 34.190 31.823 -0.180 0.000 1.003 276 V HN -0.266 nan 8.190 nan 0.000 0.425 277 V N 5.826 125.567 119.914 -0.289 0.000 2.407 277 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 277 V C -0.478 175.414 176.094 -0.337 0.000 1.018 277 V CA -0.266 61.800 62.300 -0.389 0.000 0.842 277 V CB 1.619 33.140 31.823 -0.504 0.000 0.996 277 V HN 0.715 nan 8.190 nan 0.000 0.426 278 I N 7.716 128.044 120.570 -0.404 0.000 2.389 278 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 278 I C -2.385 173.503 176.117 -0.382 0.000 0.999 278 I CA -2.017 59.069 61.300 -0.357 0.000 1.129 278 I CB 2.680 40.395 38.000 -0.474 0.000 1.288 278 I HN 0.404 nan 8.210 nan 0.000 0.444 279 P HA 0.312 nan 4.420 nan 0.000 0.278 279 P C -1.109 176.240 177.300 0.083 0.000 1.238 279 P CA 0.074 63.102 63.100 -0.119 0.000 0.794 279 P CB 0.783 32.343 31.700 -0.234 0.000 0.955 280 F N -1.079 118.946 119.950 0.125 0.000 2.824 280 F HA 0.524 5.051 4.527 -0.000 0.000 0.330 280 F C 0.941 177.027 175.800 0.477 0.000 1.175 280 F CA -1.184 56.895 58.000 0.133 0.000 0.974 280 F CB 0.949 39.728 39.000 -0.368 0.000 1.430 280 F HN 0.368 nan 8.300 nan 0.000 0.507 281 H N 0.577 119.865 119.070 0.363 0.000 4.515 281 H HA -0.212 4.344 4.556 -0.000 0.000 0.114 281 H C 1.542 176.953 175.328 0.137 0.000 0.658 281 H CA 2.100 58.195 56.048 0.080 0.000 1.231 281 H CB -1.574 28.185 29.762 -0.005 0.000 0.647 281 H HN 0.910 nan 8.280 nan 0.000 0.590 282 H N 1.192 120.516 119.070 0.425 0.000 2.524 282 H HA -0.010 4.546 4.556 -0.000 0.000 0.282 282 H C 1.635 177.128 175.328 0.275 0.000 1.016 282 H CA 1.206 57.446 56.048 0.319 0.000 1.270 282 H CB -0.160 29.812 29.762 0.350 0.000 1.394 282 H HN 0.640 nan 8.280 nan 0.000 0.568 283 D N 1.106 121.398 120.400 -0.181 0.000 2.183 283 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 283 D C 2.021 178.223 176.300 -0.162 0.000 0.969 283 D CA 0.339 54.214 54.000 -0.209 0.000 0.842 283 D CB -0.365 40.187 40.800 -0.414 0.000 0.957 283 D HN 0.393 nan 8.370 nan 0.000 0.484 284 I N -0.741 119.692 120.570 -0.229 0.000 2.480 284 I HA 0.066 4.236 4.170 -0.000 0.000 0.251 284 I C 0.177 176.037 176.117 -0.428 0.000 1.124 284 I CA 0.385 61.386 61.300 -0.497 0.000 1.444 284 I CB 0.184 37.670 38.000 -0.857 0.000 1.098 284 I HN -0.034 nan 8.210 nan 0.000 0.428 285 W N 0.420 121.794 121.300 0.123 0.000 2.417 285 W HA 0.267 4.927 4.660 -0.000 0.000 0.315 285 W C 1.778 178.421 176.519 0.207 0.000 1.045 285 W CA -0.337 57.111 57.345 0.172 0.000 1.221 285 W CB 1.282 30.859 29.460 0.196 0.000 1.309 285 W HN -0.013 nan 8.180 nan 0.000 0.453 286 S N 0.981 116.955 115.700 0.456 0.000 2.365 286 S HA -0.353 4.117 4.470 -0.000 0.000 0.225 286 S C 1.582 176.331 174.600 0.248 0.000 1.039 286 S CA 1.969 60.341 58.200 0.286 0.000 1.033 286 S CB -0.485 62.851 63.200 0.227 0.000 0.887 286 S HN 0.694 nan 8.310 nan 0.000 0.447 287 N N 1.018 119.875 118.700 0.263 0.000 2.512 287 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 287 N C 0.620 176.124 175.510 -0.010 0.000 1.073 287 N CA 0.696 53.808 53.050 0.103 0.000 0.911 287 N CB -0.739 37.768 38.487 0.033 0.000 0.964 287 N HN 0.557 nan 8.380 nan 0.000 0.447 288 F N 0.853 120.896 119.950 0.155 0.000 2.639 288 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 288 F C 0.976 176.841 175.800 0.110 0.000 1.097 288 F CA -0.792 57.281 58.000 0.122 0.000 1.294 288 F CB -0.088 39.012 39.000 0.166 0.000 1.027 288 F HN -0.018 nan 8.300 nan 0.000 0.550 289 Q N 2.353 122.296 119.800 0.237 0.000 2.520 289 Q HA 0.193 4.533 4.340 -0.000 0.000 0.320 289 Q C -0.573 175.516 176.000 0.148 0.000 1.104 289 Q CA 0.070 55.989 55.803 0.194 0.000 1.062 289 Q CB 0.393 29.221 28.738 0.150 0.000 1.005 289 Q HN 0.355 nan 8.270 nan 0.000 0.390 290 A N 4.366 127.297 122.820 0.185 0.000 2.401 290 A HA 0.356 4.676 4.320 -0.000 0.000 0.310 290 A C -1.320 176.411 177.584 0.246 0.000 1.075 290 A CA -0.820 51.285 52.037 0.114 0.000 0.746 290 A CB 1.732 20.622 19.000 -0.184 0.000 1.277 290 A HN 0.798 nan 8.150 nan 0.000 0.425 291 D N 2.126 122.668 120.400 0.237 0.000 2.359 291 D HA 0.464 5.104 4.640 -0.000 0.000 0.230 291 D C -1.792 174.685 176.300 0.295 0.000 1.118 291 D CA -1.842 52.304 54.000 0.244 0.000 0.844 291 D CB 1.373 42.276 40.800 0.172 0.000 1.059 291 D HN 0.100 nan 8.370 nan 0.000 0.493 292 P HA -0.127 nan 4.420 nan 0.000 0.220 292 P C 1.214 178.503 177.300 -0.019 0.000 1.148 292 P CA 0.704 63.810 63.100 0.009 0.000 0.803 292 P CB 0.282 31.977 31.700 -0.009 0.000 0.782 293 Q N -0.103 119.734 119.800 0.060 0.000 2.297 293 Q HA -0.213 4.126 4.340 -0.000 0.000 0.208 293 Q C 2.024 178.059 176.000 0.059 0.000 0.981 293 Q CA 1.178 57.013 55.803 0.053 0.000 0.876 293 Q CB -0.567 28.213 28.738 0.070 0.000 0.921 293 Q HN 0.494 nan 8.270 nan 0.000 0.446 294 E N 0.392 120.641 120.200 0.081 0.000 2.130 294 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 294 E C 1.901 178.538 176.600 0.062 0.000 0.998 294 E CA 0.944 57.402 56.400 0.097 0.000 0.806 294 E CB -0.041 29.762 29.700 0.172 0.000 0.738 294 E HN 0.373 nan 8.360 nan 0.000 0.459 295 I N 0.048 120.602 120.570 -0.026 0.000 2.202 295 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 295 I C 2.650 178.824 176.117 0.095 0.000 1.091 295 I CA 0.929 62.207 61.300 -0.036 0.000 1.368 295 I CB -0.247 37.620 38.000 -0.221 0.000 1.058 295 I HN 0.029 nan 8.210 nan 0.000 0.410 296 R N 1.318 121.864 120.500 0.077 0.000 2.083 296 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 296 R C 2.061 178.502 176.300 0.236 0.000 1.137 296 R CA 1.777 57.969 56.100 0.155 0.000 0.951 296 R CB -0.907 29.441 30.300 0.080 0.000 0.851 296 R HN 0.168 nan 8.270 nan 0.000 0.434 297 V N 0.754 120.759 119.914 0.151 0.000 2.295 297 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 297 V C 2.407 178.587 176.094 0.144 0.000 1.049 297 V CA 1.951 64.327 62.300 0.128 0.000 1.024 297 V CB -0.515 31.359 31.823 0.085 0.000 0.648 297 V HN 0.307 nan 8.190 nan 0.000 0.447 298 L N -1.523 119.794 121.223 0.157 0.000 2.046 298 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 298 L C 2.335 179.336 176.870 0.218 0.000 1.077 298 L CA 2.227 57.161 54.840 0.156 0.000 0.747 298 L CB -0.521 41.630 42.059 0.153 0.000 0.896 298 L HN 0.552 nan 8.230 nan 0.000 0.432 299 W N 1.240 122.610 121.300 0.117 0.000 2.335 299 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 299 W C 1.731 178.309 176.519 0.098 0.000 1.213 299 W CA 1.048 58.492 57.345 0.166 0.000 1.274 299 W CB 0.044 29.595 29.460 0.151 0.000 1.148 299 W HN -0.005 nan 8.180 nan 0.000 0.498 303 K N 1.612 121.580 120.400 -0.720 0.000 2.063 303 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 303 K C 0.995 177.234 176.600 -0.601 0.000 1.048 303 K CA 2.231 57.993 56.287 -0.875 0.000 0.928 303 K CB -0.095 31.593 32.500 -1.354 0.000 0.713 303 K HN 0.003 nan 8.250 nan 0.000 0.442 304 D N 0.532 120.663 120.400 -0.448 0.000 2.137 304 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 304 D C 2.154 178.298 176.300 -0.261 0.000 0.970 304 D CA 0.819 54.643 54.000 -0.295 0.000 0.837 304 D CB -0.115 40.552 40.800 -0.222 0.000 0.981 304 D HN 0.298 nan 8.370 nan 0.000 0.475 305 R N 0.343 120.679 120.500 -0.274 0.000 2.091 305 R HA -0.115 4.224 4.340 -0.000 0.000 0.238 305 R C 1.606 177.758 176.300 -0.246 0.000 1.136 305 R CA 1.026 56.992 56.100 -0.224 0.000 0.959 305 R CB -0.047 30.132 30.300 -0.202 0.000 0.856 305 R HN 0.044 nan 8.270 nan 0.000 0.437 306 L N 0.959 121.949 121.223 -0.389 0.000 2.607 306 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 306 L C 0.108 176.795 176.870 -0.306 0.000 1.123 306 L CA 0.640 55.247 54.840 -0.388 0.000 0.890 306 L CB 0.104 41.791 42.059 -0.620 0.000 1.103 306 L HN 0.081 nan 8.230 nan 0.000 0.468 307 K N -0.360 119.868 120.400 -0.287 0.000 3.148 307 K HA -0.242 4.078 4.320 -0.000 0.000 0.267 307 K C -0.812 175.766 176.600 -0.036 0.000 0.996 307 K CA 0.203 56.402 56.287 -0.147 0.000 0.737 307 K CB -1.628 30.831 32.500 -0.068 0.000 1.308 307 K HN 0.035 nan 8.250 nan 0.000 0.470 308 Y N 0.178 120.376 120.300 -0.171 0.000 2.717 308 Y HA 0.050 4.600 4.550 -0.000 0.000 0.330 308 Y C 1.813 177.642 175.900 -0.119 0.000 1.217 308 Y CA 0.506 58.477 58.100 -0.214 0.000 1.506 308 Y CB 0.573 38.697 38.460 -0.560 0.000 1.268 308 Y HN 0.341 nan 8.280 nan 0.000 0.561 309 G N 3.734 112.653 108.800 0.198 0.000 3.284 309 G HA2 0.237 4.197 3.960 -0.000 0.000 0.236 309 G HA3 0.237 4.197 3.960 -0.000 0.000 0.236 309 G C -0.325 174.724 174.900 0.249 0.000 1.158 309 G CA -0.109 45.105 45.100 0.192 0.000 0.774 309 G HN 0.465 nan 8.290 nan 0.000 0.545 310 F N -1.602 118.472 119.950 0.207 0.000 2.611 310 F HA 0.847 5.374 4.527 -0.000 0.000 0.324 310 F C -0.531 175.362 175.800 0.156 0.000 1.061 310 F CA -1.931 56.131 58.000 0.104 0.000 0.954 310 F CB 1.593 40.569 39.000 -0.040 0.000 1.301 310 F HN -0.322 nan 8.300 nan 0.000 0.482 311 K N 1.968 122.405 120.400 0.060 0.000 2.259 311 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 311 K C -2.800 173.575 176.600 -0.375 0.000 0.942 311 K CA -2.030 53.979 56.287 -0.464 0.000 0.816 311 K CB 2.276 34.386 32.500 -0.649 0.000 1.155 311 K HN 0.398 nan 8.250 nan 0.000 0.428 312 P HA 0.197 nan 4.420 nan 0.000 0.276 312 P C -1.209 175.980 177.300 -0.185 0.000 1.252 312 P CA -0.262 62.651 63.100 -0.312 0.000 0.802 312 P CB 0.582 32.102 31.700 -0.301 0.000 1.035 313 F N 1.168 120.955 119.950 -0.271 0.000 2.607 313 F HA 0.469 4.996 4.527 -0.000 0.000 0.322 313 F C -1.118 174.613 175.800 -0.115 0.000 1.176 313 F CA -0.873 57.009 58.000 -0.197 0.000 0.977 313 F CB 1.057 39.879 39.000 -0.298 0.000 1.242 313 F HN 0.062 nan 8.300 nan 0.000 0.465 314 I N 6.403 126.672 120.570 -0.502 0.000 2.297 314 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 314 I C -0.694 175.307 176.117 -0.193 0.000 1.033 314 I CA -0.377 60.798 61.300 -0.210 0.000 1.253 314 I CB 0.400 38.362 38.000 -0.064 0.000 1.396 314 I HN 0.539 nan 8.210 nan 0.000 0.476 315 W N 5.992 127.282 121.300 -0.017 0.000 2.260 315 W HA 0.419 5.079 4.660 -0.000 0.000 0.366 315 W C -0.295 176.468 176.519 0.405 0.000 1.315 315 W CA -0.479 56.992 57.345 0.210 0.000 1.458 315 W CB 1.147 30.745 29.460 0.230 0.000 1.255 315 W HN 0.314 nan 8.180 nan 0.000 0.671 316 Q N 1.117 121.188 119.800 0.451 0.000 2.372 316 Q HA 0.314 4.654 4.340 -0.000 0.000 0.273 316 Q C -0.897 174.983 176.000 -0.200 0.000 1.078 316 Q CA -1.064 54.836 55.803 0.162 0.000 0.806 316 Q CB 1.953 30.673 28.738 -0.030 0.000 1.332 316 Q HN 0.174 nan 8.270 nan 0.000 0.435 317 V N 1.372 120.970 119.914 -0.526 0.000 2.599 317 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 317 V C 1.429 177.281 176.094 -0.404 0.000 1.034 317 V CA 1.901 63.671 62.300 -0.884 0.000 1.115 317 V CB 0.265 31.424 31.823 -1.107 0.000 0.934 317 V HN 1.098 nan 8.190 nan 0.000 0.485 318 G N 3.672 112.201 108.800 -0.452 0.000 2.241 318 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 318 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 318 G C 0.584 175.636 174.900 0.253 0.000 0.998 318 G CA -0.080 44.857 45.100 -0.271 0.000 0.621 318 G HN 1.373 nan 8.290 nan 0.000 0.519 319 G N 0.097 108.902 108.800 0.009 0.000 2.503 319 G HA2 0.492 4.452 3.960 -0.000 0.000 0.257 319 G HA3 0.492 4.452 3.960 -0.000 0.000 0.257 319 G C -0.054 174.926 174.900 0.133 0.000 1.214 319 G CA 0.354 45.403 45.100 -0.085 0.000 0.839 319 G HN 0.509 nan 8.290 nan 0.000 0.559 320 K N 0.334 120.902 120.400 0.281 0.000 2.143 320 K HA 0.501 4.821 4.320 -0.000 0.000 0.272 320 K C -1.431 175.353 176.600 0.306 0.000 1.001 320 K CA -0.664 55.663 56.287 0.066 0.000 0.915 320 K CB 0.885 33.322 32.500 -0.105 0.000 1.047 320 K HN 0.321 nan 8.250 nan 0.000 0.458 321 F N 1.641 121.562 119.950 -0.047 0.000 2.532 321 F HA 0.379 4.906 4.527 -0.000 0.000 0.321 321 F C -1.036 174.537 175.800 -0.377 0.000 1.089 321 F CA -0.378 57.387 58.000 -0.391 0.000 0.926 321 F CB 2.240 40.636 39.000 -1.007 0.000 1.168 321 F HN 0.368 nan 8.300 nan 0.000 0.459 322 T N 5.857 119.774 114.554 -1.061 0.000 2.864 322 T HA 0.117 4.467 4.350 -0.000 0.000 0.299 322 T C -1.216 172.853 174.700 -1.051 0.000 1.011 322 T CA -0.340 61.281 62.100 -0.797 0.000 0.975 322 T CB 0.579 69.147 68.868 -0.500 0.000 0.962 322 T HN 0.625 nan 8.240 nan 0.000 0.448 323 W N 6.885 127.564 121.300 -1.035 0.000 2.315 323 W HA 0.310 4.970 4.660 -0.000 0.000 0.316 323 W C -2.379 173.781 176.519 -0.599 0.000 1.211 323 W CA -2.584 54.267 57.345 -0.825 0.000 1.201 323 W CB 1.649 30.501 29.460 -1.014 0.000 1.184 323 W HN 0.438 nan 8.180 nan 0.000 0.544 324 P HA -0.012 nan 4.420 nan 0.000 0.268 324 P C 1.352 178.154 177.300 -0.829 0.000 1.329 324 P CA 0.124 62.281 63.100 -1.571 0.000 0.899 324 P CB 0.420 30.926 31.700 -1.990 0.000 1.378 325 L N 0.782 121.613 121.223 -0.652 0.000 2.079 325 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 325 L C 1.416 178.029 176.870 -0.428 0.000 1.081 325 L CA 1.945 56.508 54.840 -0.461 0.000 0.752 325 L CB -1.334 40.501 42.059 -0.375 0.000 0.896 325 L HN -0.005 nan 8.230 nan 0.000 0.433 326 D N -1.170 118.859 120.400 -0.619 0.000 2.340 326 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 326 D C 1.826 177.930 176.300 -0.326 0.000 1.081 326 D CA 0.115 53.797 54.000 -0.530 0.000 0.842 326 D CB 0.071 40.347 40.800 -0.874 0.000 0.934 326 D HN 0.473 nan 8.370 nan 0.000 0.511 327 K N 0.444 120.688 120.400 -0.261 0.000 2.442 327 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 327 K C 0.292 176.831 176.600 -0.103 0.000 1.042 327 K CA 1.021 57.283 56.287 -0.042 0.000 0.958 327 K CB 0.260 32.748 32.500 -0.019 0.000 0.766 327 K HN -0.172 nan 8.250 nan 0.000 0.474 328 D N 0.157 120.483 120.400 -0.124 0.000 2.469 328 D HA 0.046 4.686 4.640 -0.000 0.000 0.215 328 D C 0.475 176.735 176.300 -0.067 0.000 1.154 328 D CA -0.059 53.840 54.000 -0.168 0.000 0.832 328 D CB 0.350 41.107 40.800 -0.072 0.000 1.008 328 D HN 0.168 nan 8.370 nan 0.000 0.506 329 N N 0.233 118.979 118.700 0.077 0.000 2.309 329 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 329 N C 0.671 176.381 175.510 0.334 0.000 1.018 329 N CA 0.278 53.475 53.050 0.245 0.000 0.876 329 N CB 0.005 38.714 38.487 0.371 0.000 0.972 329 N HN 0.090 nan 8.380 nan 0.000 0.434 330 F N -0.851 119.224 119.950 0.208 0.000 2.571 330 F HA -0.346 4.181 4.527 -0.000 0.000 0.671 330 F C 0.106 175.760 175.800 -0.245 0.000 0.488 330 F CA 1.599 59.599 58.000 0.000 0.000 0.731 330 F CB -0.689 38.288 39.000 -0.040 0.000 1.619 330 F HN 0.045 nan 8.300 nan 0.000 0.262 331 E N -1.326 118.845 120.200 -0.047 0.000 2.275 331 E HA 0.369 4.719 4.350 -0.000 0.000 0.270 331 E C -1.337 175.179 176.600 -0.141 0.000 0.882 331 E CA -0.883 55.382 56.400 -0.226 0.000 0.758 331 E CB 2.052 31.736 29.700 -0.026 0.000 1.195 331 E HN 0.170 nan 8.360 nan 0.000 0.419 332 Y N 3.087 123.181 120.300 -0.344 0.000 2.336 332 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 332 Y C -0.626 175.331 175.900 0.094 0.000 1.211 332 Y CA 0.204 58.329 58.100 0.042 0.000 1.346 332 Y CB 0.676 39.300 38.460 0.272 0.000 1.271 332 Y HN 0.494 nan 8.280 nan 0.000 0.538 333 H N 5.257 123.838 119.070 -0.815 0.000 2.771 333 H HA 0.235 4.791 4.556 -0.000 0.000 0.361 333 H C -1.384 173.322 175.328 -1.038 0.000 1.108 333 H CA -0.769 54.865 56.048 -0.690 0.000 1.201 333 H CB 0.838 30.450 29.762 -0.250 0.000 1.681 333 H HN 0.749 nan 8.280 nan 0.000 0.534 334 Y N 3.153 123.099 120.300 -0.589 0.000 2.578 334 Y HA 0.050 4.600 4.550 -0.000 0.000 0.339 334 Y C -1.542 174.394 175.900 0.060 0.000 1.231 334 Y CA -1.145 56.890 58.100 -0.109 0.000 1.461 334 Y CB -0.294 38.166 38.460 -0.001 0.000 1.323 334 Y HN 0.484 nan 8.280 nan 0.000 0.590 335 P HA -0.000 nan 4.420 nan 0.000 0.260 335 P C 0.170 177.530 177.300 0.100 0.000 1.172 335 P CA 0.487 63.683 63.100 0.160 0.000 0.760 335 P CB 0.568 32.382 31.700 0.189 0.000 0.773 336 R N 2.568 123.077 120.500 0.015 0.000 2.156 336 R HA 0.184 4.524 4.340 -0.000 0.000 0.207 336 R C 1.306 177.524 176.300 -0.136 0.000 1.040 336 R CA 0.747 56.830 56.100 -0.028 0.000 1.013 336 R CB -0.233 30.032 30.300 -0.059 0.000 0.931 336 R HN 0.803 nan 8.270 nan 0.000 0.465 337 G N 0.545 109.171 108.800 -0.290 0.000 2.593 337 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 337 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 337 G C -0.322 174.173 174.900 -0.674 0.000 1.312 337 G CA -0.303 44.513 45.100 -0.475 0.000 0.896 337 G HN 0.172 nan 8.290 nan 0.000 0.574 338 F N 0.000 119.967 119.950 0.028 0.000 2.286 338 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 338 F CA 0.000 58.011 58.000 0.019 0.000 1.383 338 F CB 0.000 39.011 39.000 0.019 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574