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 2iki_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP F 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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N 1.231 116.918 115.700 -0.022 0.000 2.528 2 S HA 0.214 4.702 4.470 0.031 0.000 0.219 2 S C 0.781 175.395 174.600 0.024 0.000 0.985 2 S CA 0.320 58.509 58.200 -0.019 0.000 0.914 2 S CB 0.016 63.080 63.200 -0.227 0.000 0.776 2 S HN 0.732 nan 8.310 nan 0.000 0.526 3 R N -0.151 120.345 120.500 -0.008 0.000 2.888 3 R HA 0.680 5.039 4.340 0.031 0.000 0.266 3 R C -1.368 174.905 176.300 -0.045 0.000 1.020 3 R CA -0.798 55.283 56.100 -0.033 0.000 0.963 3 R CB 1.766 32.041 30.300 -0.041 0.000 1.197 3 R HN 0.251 nan 8.270 nan 0.000 0.481 4 I N 1.741 122.264 120.570 -0.079 0.000 2.530 4 I HA 0.282 4.471 4.170 0.031 0.000 0.297 4 I C -1.088 174.983 176.117 -0.077 0.000 1.011 4 I CA -1.288 59.969 61.300 -0.073 0.000 1.107 4 I CB 1.734 39.687 38.000 -0.078 0.000 1.285 4 I HN 0.421 nan 8.210 nan 0.000 0.436 5 L N 7.924 129.116 121.223 -0.052 0.000 2.319 5 L HA 0.424 4.782 4.340 0.031 0.000 0.280 5 L C -0.943 175.904 176.870 -0.038 0.000 1.099 5 L CA 0.208 55.025 54.840 -0.038 0.000 0.828 5 L CB 0.700 42.743 42.059 -0.026 0.000 1.150 5 L HN 0.496 nan 8.230 nan 0.000 0.442 6 L N 4.380 125.587 121.223 -0.026 0.000 2.416 6 L HA 0.345 4.703 4.340 0.031 0.000 0.262 6 L C 1.310 178.180 176.870 -0.001 0.000 1.093 6 L CA -0.298 54.535 54.840 -0.012 0.000 0.801 6 L CB 0.740 42.809 42.059 0.017 0.000 1.191 6 L HN 0.791 nan 8.230 nan 0.000 0.459 7 N N 0.029 118.731 118.700 0.004 0.000 2.449 7 N HA -0.118 4.641 4.740 0.031 0.000 0.191 7 N C 0.502 176.027 175.510 0.024 0.000 1.161 7 N CA 0.155 53.211 53.050 0.010 0.000 0.863 7 N CB -0.127 38.364 38.487 0.007 0.000 0.980 7 N HN 0.675 nan 8.380 nan 0.000 0.458 8 N N 0.173 118.885 118.700 0.020 0.000 2.236 8 N HA 0.082 4.840 4.740 0.031 0.000 0.196 8 N C 1.120 176.629 175.510 -0.001 0.000 1.114 8 N CA 0.594 53.646 53.050 0.003 0.000 0.859 8 N CB 0.166 38.638 38.487 -0.025 0.000 0.982 8 N HN 0.324 nan 8.380 nan 0.000 0.493 9 G N -0.930 107.874 108.800 0.007 0.000 2.179 9 G HA2 -0.161 3.817 3.960 0.031 0.000 0.260 9 G HA3 -0.161 3.817 3.960 0.031 0.000 0.260 9 G C 0.160 175.066 174.900 0.011 0.000 0.977 9 G CA 0.268 45.371 45.100 0.004 0.000 0.641 9 G HN 0.838 nan 8.290 nan 0.000 0.533 10 A N -0.390 122.448 122.820 0.031 0.000 2.294 10 A HA 0.822 5.160 4.320 0.031 0.000 0.330 10 A C 0.190 177.812 177.584 0.063 0.000 1.133 10 A CA -0.368 51.708 52.037 0.065 0.000 0.836 10 A CB 0.891 19.960 19.000 0.115 0.000 1.190 10 A HN 0.333 nan 8.150 nan 0.000 0.492 11 K N 0.704 121.144 120.400 0.066 0.000 2.159 11 K HA 0.512 4.851 4.320 0.031 0.000 0.266 11 K C -0.765 175.786 176.600 -0.081 0.000 0.975 11 K CA -0.022 56.263 56.287 -0.004 0.000 0.865 11 K CB 1.803 34.304 32.500 0.002 0.000 1.087 11 K HN 0.742 nan 8.250 nan 0.000 0.446 12 M N 4.276 123.694 119.600 -0.304 0.000 2.243 12 M HA 0.369 4.868 4.480 0.031 0.000 0.324 12 M C -2.566 173.469 176.300 -0.441 0.000 1.031 12 M CA -2.157 52.660 55.300 -0.805 0.000 0.949 12 M CB 1.754 33.754 32.600 -0.999 0.000 1.615 12 M HN 0.232 nan 8.290 nan 0.000 0.430 13 P HA 0.072 nan 4.420 nan 0.000 0.271 13 P C 0.486 177.831 177.300 0.074 0.000 1.220 13 P CA -0.009 63.078 63.100 -0.022 0.000 0.768 13 P CB 0.178 31.962 31.700 0.141 0.000 0.848 14 I N 0.614 121.240 120.570 0.095 0.000 3.111 14 I HA 0.067 4.255 4.170 0.031 0.000 0.272 14 I C 0.204 176.394 176.117 0.123 0.000 1.268 14 I CA 0.934 62.282 61.300 0.081 0.000 1.467 14 I CB -0.097 37.922 38.000 0.031 0.000 1.087 14 I HN 0.097 nan 8.210 nan 0.000 0.467 15 L N 2.221 123.562 121.223 0.197 0.000 2.313 15 L HA 0.853 5.211 4.340 0.031 0.000 0.283 15 L C -0.048 176.942 176.870 0.200 0.000 1.013 15 L CA -0.345 54.586 54.840 0.151 0.000 0.816 15 L CB 1.184 43.304 42.059 0.102 0.000 1.236 15 L HN 0.155 nan 8.230 nan 0.000 0.419 16 G N 3.693 112.500 108.800 0.013 0.000 2.658 16 G HA2 0.544 4.523 3.960 0.031 0.000 0.292 16 G HA3 0.544 4.523 3.960 0.031 0.000 0.292 16 G C -1.985 172.990 174.900 0.125 0.000 1.320 16 G CA -0.743 44.226 45.100 -0.218 0.000 0.933 16 G HN 0.585 nan 8.290 nan 0.000 0.476 17 L N 1.473 122.770 121.223 0.122 0.000 2.264 17 L HA 0.698 5.056 4.340 0.031 0.000 0.289 17 L C 0.819 177.701 176.870 0.020 0.000 1.044 17 L CA -0.194 54.659 54.840 0.021 0.000 0.807 17 L CB 0.822 42.746 42.059 -0.226 0.000 1.192 17 L HN 0.631 nan 8.230 nan 0.000 0.425 18 G N 1.928 110.759 108.800 0.052 0.000 2.507 18 G HA2 0.431 4.409 3.960 0.031 0.000 0.271 18 G HA3 0.431 4.409 3.960 0.031 0.000 0.271 18 G C 0.400 175.338 174.900 0.063 0.000 1.189 18 G CA 0.292 45.446 45.100 0.090 0.000 0.859 18 G HN 0.788 nan 8.290 nan 0.000 0.542 19 T N -3.031 111.589 114.554 0.110 0.000 3.087 19 T HA 0.051 4.420 4.350 0.031 0.000 0.283 19 T C 0.147 174.848 174.700 0.001 0.000 0.956 19 T CA -0.505 61.647 62.100 0.086 0.000 0.894 19 T CB -0.120 68.848 68.868 0.167 0.000 1.160 19 T HN 0.462 nan 8.240 nan 0.000 0.532 20 W N 3.977 124.978 121.300 -0.498 0.000 2.322 20 W HA 0.422 5.103 4.660 0.035 0.000 0.328 20 W C 0.539 176.839 176.519 -0.364 0.000 1.395 20 W CA -0.292 56.530 57.345 -0.872 0.000 1.267 20 W CB -0.034 28.748 29.460 -1.130 0.000 1.259 20 W HN 0.439 nan 8.180 nan 0.000 0.560 21 K N 2.148 122.321 120.400 -0.378 0.000 3.548 21 K HA -0.181 4.157 4.320 0.031 0.000 0.296 21 K C 0.252 176.725 176.600 -0.213 0.000 1.324 21 K CA 1.026 57.064 56.287 -0.415 0.000 0.976 21 K CB -1.843 30.219 32.500 -0.730 0.000 1.294 21 K HN 0.378 nan 8.250 nan 0.000 0.464 22 S N 2.481 118.105 115.700 -0.127 0.000 2.465 22 S HA 0.201 4.689 4.470 0.031 0.000 0.280 22 S C -2.184 172.393 174.600 -0.038 0.000 1.232 22 S CA -0.811 57.343 58.200 -0.075 0.000 1.066 22 S CB 0.572 63.748 63.200 -0.040 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.098 nan 4.420 nan 0.000 0.269 23 P C -1.735 175.565 177.300 -0.001 0.000 1.209 23 P CA -1.266 61.822 63.100 -0.020 0.000 0.776 23 P CB 0.137 31.820 31.700 -0.029 0.000 0.876 24 P HA -0.121 nan 4.420 nan 0.000 0.220 24 P C 1.352 178.658 177.300 0.010 0.000 1.148 24 P CA 1.563 64.676 63.100 0.021 0.000 0.803 24 P CB -0.357 31.361 31.700 0.030 0.000 0.782 25 G N -0.486 108.316 108.800 0.004 0.000 2.679 25 G HA2 -0.155 3.823 3.960 0.031 0.000 0.212 25 G HA3 -0.155 3.823 3.960 0.031 0.000 0.212 25 G C 1.392 176.287 174.900 -0.007 0.000 1.137 25 G CA 0.311 45.410 45.100 -0.001 0.000 0.787 25 G HN 0.343 nan 8.290 nan 0.000 0.534 26 Q N -1.286 118.507 119.800 -0.011 0.000 2.245 26 Q HA 0.243 4.601 4.340 0.031 0.000 0.250 26 Q C 2.088 178.076 176.000 -0.021 0.000 0.830 26 Q CA -0.168 55.624 55.803 -0.018 0.000 0.950 26 Q CB 0.804 29.526 28.738 -0.027 0.000 1.124 26 Q HN 0.242 nan 8.270 nan 0.000 0.502 27 V N 0.454 120.360 119.914 -0.013 0.000 2.719 27 V HA -0.156 3.982 4.120 0.031 0.000 0.252 27 V C 1.734 177.819 176.094 -0.015 0.000 1.065 27 V CA 2.005 64.297 62.300 -0.014 0.000 1.086 27 V CB -0.019 31.806 31.823 0.005 0.000 0.700 27 V HN 0.369 nan 8.190 nan 0.000 0.467 28 T N 0.227 114.775 114.554 -0.009 0.000 2.708 28 T HA -0.196 4.172 4.350 0.031 0.000 0.266 28 T C 1.770 176.457 174.700 -0.020 0.000 1.037 28 T CA 1.954 64.047 62.100 -0.011 0.000 1.146 28 T CB -0.183 68.682 68.868 -0.005 0.000 0.865 28 T HN 0.603 nan 8.240 nan 0.000 0.435 29 E N 1.420 121.607 120.200 -0.021 0.000 2.150 29 E HA 0.017 4.386 4.350 0.031 0.000 0.193 29 E C 2.155 178.731 176.600 -0.040 0.000 0.985 29 E CA 1.170 57.554 56.400 -0.026 0.000 0.814 29 E CB -0.509 29.178 29.700 -0.022 0.000 0.752 29 E HN 0.423 nan 8.360 nan 0.000 0.466 30 A N 0.063 122.854 122.820 -0.048 0.000 1.883 30 A HA -0.150 4.188 4.320 0.031 0.000 0.217 30 A C 2.460 179.981 177.584 -0.105 0.000 1.186 30 A CA 1.739 53.731 52.037 -0.075 0.000 0.624 30 A CB -0.774 18.181 19.000 -0.073 0.000 0.822 30 A HN 0.208 nan 8.150 nan 0.000 0.444 31 V N -0.060 119.805 119.914 -0.081 0.000 2.427 31 V HA -0.229 3.910 4.120 0.031 0.000 0.248 31 V C 2.407 178.456 176.094 -0.075 0.000 1.051 31 V CA 2.209 64.456 62.300 -0.088 0.000 1.048 31 V CB -0.640 31.156 31.823 -0.045 0.000 0.666 31 V HN 0.529 nan 8.190 nan 0.000 0.456 32 K N -0.214 120.155 120.400 -0.052 0.000 2.026 32 K HA -0.123 4.215 4.320 0.031 0.000 0.208 32 K C 2.118 178.691 176.600 -0.046 0.000 1.048 32 K CA 1.372 57.636 56.287 -0.039 0.000 0.929 32 K CB -0.413 32.070 32.500 -0.027 0.000 0.713 32 K HN 0.299 nan 8.250 nan 0.000 0.439 33 V N 1.530 121.412 119.914 -0.054 0.000 2.287 33 V HA -0.300 3.839 4.120 0.031 0.000 0.248 33 V C 2.373 178.426 176.094 -0.068 0.000 1.053 33 V CA 2.100 64.370 62.300 -0.049 0.000 1.027 33 V CB -0.758 31.038 31.823 -0.044 0.000 0.646 33 V HN 0.391 nan 8.190 nan 0.000 0.447 34 A N -0.086 122.646 122.820 -0.147 0.000 1.892 34 A HA -0.248 4.090 4.320 0.031 0.000 0.218 34 A C 2.176 179.730 177.584 -0.051 0.000 1.188 34 A CA 2.377 54.264 52.037 -0.251 0.000 0.631 34 A CB -0.634 17.993 19.000 -0.622 0.000 0.822 34 A HN 0.524 nan 8.150 nan 0.000 0.447 35 I N -0.305 120.235 120.570 -0.050 0.000 2.252 35 I HA -0.216 3.972 4.170 0.031 0.000 0.245 35 I C 1.807 177.905 176.117 -0.033 0.000 1.102 35 I CA 1.358 62.649 61.300 -0.015 0.000 1.385 35 I CB -0.475 37.521 38.000 -0.008 0.000 1.064 35 I HN 0.246 nan 8.210 nan 0.000 0.414 36 D N 0.490 120.871 120.400 -0.031 0.000 2.158 36 D HA -0.148 4.510 4.640 0.031 0.000 0.197 36 D C 2.019 178.296 176.300 -0.038 0.000 0.995 36 D CA 1.661 55.645 54.000 -0.027 0.000 0.846 36 D CB -0.148 40.642 40.800 -0.017 0.000 0.941 36 D HN 0.380 nan 8.370 nan 0.000 0.456 37 V N -4.017 115.867 119.914 -0.051 0.000 3.596 37 V HA 0.594 4.732 4.120 0.031 0.000 0.289 37 V C 1.305 177.224 176.094 -0.291 0.000 1.336 37 V CA 0.781 63.037 62.300 -0.073 0.000 1.137 37 V CB 0.483 32.313 31.823 0.013 0.000 0.966 37 V HN 0.223 nan 8.190 nan 0.000 0.428 38 G N -1.139 107.433 108.800 -0.379 0.000 2.551 38 G HA2 -0.158 3.821 3.960 0.031 0.000 0.186 38 G HA3 -0.158 3.821 3.960 0.031 0.000 0.186 38 G C -0.262 174.205 174.900 -0.721 0.000 1.002 38 G CA -0.170 44.534 45.100 -0.660 0.000 0.723 38 G HN 0.443 nan 8.290 nan 0.000 0.481 39 Y N 1.387 121.259 120.300 -0.715 0.000 2.411 39 Y HA 0.595 5.163 4.550 0.030 0.000 0.333 39 Y C 1.669 177.544 175.900 -0.040 0.000 1.186 39 Y CA -0.035 57.907 58.100 -0.262 0.000 1.381 39 Y CB 0.735 39.128 38.460 -0.112 0.000 1.273 39 Y HN -0.017 nan 8.280 nan 0.000 0.546 40 R N 1.144 121.799 120.500 0.259 0.000 2.549 40 R HA 0.079 4.437 4.340 0.031 0.000 0.344 40 R C -0.714 175.789 176.300 0.338 0.000 0.979 40 R CA -0.087 56.151 56.100 0.230 0.000 1.140 40 R CB 0.122 30.531 30.300 0.182 0.000 1.377 40 R HN 0.799 nan 8.270 nan 0.000 0.541 41 H N 0.450 119.682 119.070 0.270 0.000 2.689 41 H HA 0.415 4.989 4.556 0.030 0.000 0.346 41 H C -1.047 174.437 175.328 0.261 0.000 1.037 41 H CA -0.687 55.536 56.048 0.292 0.000 1.234 41 H CB 1.374 31.295 29.762 0.264 0.000 1.572 41 H HN -0.185 nan 8.280 nan 0.000 0.524 42 I N 4.257 125.073 120.570 0.411 0.000 2.436 42 I HA 0.117 4.306 4.170 0.031 0.000 0.289 42 I C -0.361 175.935 176.117 0.298 0.000 1.010 42 I CA -0.576 60.859 61.300 0.224 0.000 1.098 42 I CB 1.364 39.448 38.000 0.139 0.000 1.266 42 I HN 0.725 nan 8.210 nan 0.000 0.434 43 D N 5.191 125.712 120.400 0.202 0.000 2.274 43 D HA 0.507 5.166 4.640 0.031 0.000 0.239 43 D C -0.740 175.700 176.300 0.233 0.000 1.104 43 D CA 0.136 54.282 54.000 0.243 0.000 0.840 43 D CB 0.954 41.884 40.800 0.217 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.477 44 C N 2.725 122.136 119.300 0.186 0.000 2.822 44 C HA 1.046 5.524 4.460 0.031 0.000 0.341 44 C C -0.393 174.550 174.990 -0.079 0.000 1.301 44 C CA -0.592 58.516 59.018 0.151 0.000 1.706 44 C CB 1.007 28.807 27.740 0.099 0.000 2.178 44 C HN 0.798 nan 8.230 nan 0.000 0.481 45 A N -0.898 121.746 122.820 -0.294 0.000 2.582 45 A HA 0.561 4.900 4.320 0.031 0.000 0.297 45 A C -0.116 177.296 177.584 -0.286 0.000 1.059 45 A CA -0.260 51.475 52.037 -0.504 0.000 0.705 45 A CB 0.125 18.475 19.000 -1.083 0.000 1.279 45 A HN 1.069 nan 8.150 nan 0.000 0.404 46 H N 1.555 120.516 119.070 -0.182 0.000 2.387 46 H HA -0.112 4.462 4.556 0.031 0.000 0.299 46 H C 1.605 176.784 175.328 -0.249 0.000 1.099 46 H CA 3.091 59.061 56.048 -0.129 0.000 1.315 46 H CB 0.340 30.057 29.762 -0.075 0.000 1.380 46 H HN 0.483 nan 8.280 nan 0.000 0.513 47 V N 0.114 119.698 119.914 -0.550 0.000 2.759 47 V HA -0.210 3.928 4.120 0.031 0.000 0.256 47 V C 1.248 177.161 176.094 -0.302 0.000 1.080 47 V CA 1.350 63.073 62.300 -0.962 0.000 1.101 47 V CB -0.748 30.175 31.823 -1.500 0.000 0.698 47 V HN 0.513 nan 8.190 nan 0.000 0.477 48 Y N 0.247 120.467 120.300 -0.133 0.000 2.571 48 Y HA 0.083 4.653 4.550 0.032 0.000 0.294 48 Y C 1.850 177.778 175.900 0.047 0.000 1.141 48 Y CA -0.050 58.079 58.100 0.048 0.000 1.308 48 Y CB -0.832 37.712 38.460 0.140 0.000 1.002 48 Y HN 0.460 nan 8.280 nan 0.000 0.551 49 Q N -0.276 119.581 119.800 0.095 0.000 2.465 49 Q HA -0.287 4.072 4.340 0.031 0.000 0.248 49 Q C 0.209 176.265 176.000 0.094 0.000 0.819 49 Q CA 1.088 56.936 55.803 0.075 0.000 1.219 49 Q CB -2.307 26.510 28.738 0.132 0.000 1.472 49 Q HN 0.880 nan 8.270 nan 0.000 0.630 50 N N -1.918 116.852 118.700 0.117 0.000 2.184 50 N HA 0.136 4.894 4.740 0.031 0.000 0.234 50 N C 0.611 176.178 175.510 0.096 0.000 1.282 50 N CA -0.364 52.749 53.050 0.105 0.000 0.877 50 N CB 0.458 39.013 38.487 0.113 0.000 1.184 50 N HN 0.124 nan 8.380 nan 0.000 0.510 51 E N 1.053 121.308 120.200 0.093 0.000 2.204 51 E HA -0.171 4.197 4.350 0.031 0.000 0.194 51 E C 1.168 177.803 176.600 0.058 0.000 0.989 51 E CA 0.749 57.197 56.400 0.080 0.000 0.824 51 E CB -0.028 29.723 29.700 0.084 0.000 0.756 51 E HN 0.367 nan 8.360 nan 0.000 0.477 52 N N 1.377 120.112 118.700 0.058 0.000 2.084 52 N HA -0.182 4.577 4.740 0.031 0.000 0.190 52 N C 1.438 176.967 175.510 0.031 0.000 1.030 52 N CA 1.400 54.475 53.050 0.041 0.000 0.849 52 N CB 0.101 38.614 38.487 0.043 0.000 1.012 52 N HN 0.049 nan 8.380 nan 0.000 0.423 53 E N -0.691 119.530 120.200 0.035 0.000 2.152 53 E HA -0.033 4.335 4.350 0.031 0.000 0.192 53 E C 2.022 178.634 176.600 0.021 0.000 0.983 53 E CA 0.587 57.002 56.400 0.025 0.000 0.818 53 E CB -0.099 29.618 29.700 0.028 0.000 0.758 53 E HN 0.120 nan 8.360 nan 0.000 0.467 54 V N 0.529 120.463 119.914 0.033 0.000 2.343 54 V HA -0.196 3.942 4.120 0.031 0.000 0.247 54 V C 2.266 178.368 176.094 0.013 0.000 1.051 54 V CA 2.006 64.322 62.300 0.027 0.000 1.036 54 V CB -1.030 30.822 31.823 0.049 0.000 0.654 54 V HN 0.449 nan 8.190 nan 0.000 0.451 55 G N -0.344 108.463 108.800 0.012 0.000 2.432 55 G HA2 -0.192 3.786 3.960 0.031 0.000 0.219 55 G HA3 -0.192 3.786 3.960 0.031 0.000 0.219 55 G C 1.643 176.539 174.900 -0.007 0.000 1.135 55 G CA 1.133 46.231 45.100 -0.004 0.000 0.767 55 G HN 0.394 nan 8.290 nan 0.000 0.550 56 V N 1.324 121.238 119.914 -0.000 0.000 2.407 56 V HA -0.136 4.003 4.120 0.031 0.000 0.248 56 V C 3.264 179.354 176.094 -0.007 0.000 1.055 56 V CA 1.973 64.271 62.300 -0.003 0.000 1.049 56 V CB -0.678 31.146 31.823 0.001 0.000 0.662 56 V HN 0.481 nan 8.190 nan 0.000 0.455 57 A N -0.046 122.770 122.820 -0.007 0.000 1.873 57 A HA -0.132 4.207 4.320 0.031 0.000 0.215 57 A C 2.164 179.740 177.584 -0.013 0.000 1.186 57 A CA 1.729 53.760 52.037 -0.011 0.000 0.616 57 A CB -0.490 18.502 19.000 -0.014 0.000 0.823 57 A HN 0.486 nan 8.150 nan 0.000 0.442 58 I N -0.643 119.919 120.570 -0.013 0.000 2.179 58 I HA -0.294 3.894 4.170 0.031 0.000 0.242 58 I C 2.765 178.869 176.117 -0.022 0.000 1.088 58 I CA 1.869 63.158 61.300 -0.018 0.000 1.357 58 I CB -0.276 37.709 38.000 -0.025 0.000 1.051 58 I HN 0.418 nan 8.210 nan 0.000 0.409 59 Q N 1.201 120.988 119.800 -0.023 0.000 2.119 59 Q HA -0.260 4.098 4.340 0.031 0.000 0.201 59 Q C 1.941 177.932 176.000 -0.016 0.000 0.972 59 Q CA 1.795 57.584 55.803 -0.023 0.000 0.847 59 Q CB -0.132 28.593 28.738 -0.022 0.000 0.903 59 Q HN 0.390 nan 8.270 nan 0.000 0.433 60 E N -0.292 119.900 120.200 -0.013 0.000 2.106 60 E HA -0.134 4.234 4.350 0.031 0.000 0.192 60 E C 1.412 178.006 176.600 -0.010 0.000 0.984 60 E CA 1.193 57.587 56.400 -0.010 0.000 0.806 60 E CB 0.080 29.774 29.700 -0.009 0.000 0.750 60 E HN 0.157 nan 8.360 nan 0.000 0.458 61 K N -0.047 120.346 120.400 -0.011 0.000 2.228 61 K HA 0.001 4.339 4.320 0.031 0.000 0.202 61 K C 2.154 178.749 176.600 -0.007 0.000 1.051 61 K CA 0.481 56.763 56.287 -0.009 0.000 0.960 61 K CB -0.152 32.343 32.500 -0.008 0.000 0.743 61 K HN 0.268 nan 8.250 nan 0.000 0.458 62 L N 0.511 121.727 121.223 -0.011 0.000 2.017 62 L HA -0.135 4.223 4.340 0.031 0.000 0.208 62 L C 2.825 179.690 176.870 -0.008 0.000 1.073 62 L CA 1.333 56.166 54.840 -0.011 0.000 0.745 62 L CB -0.443 41.604 42.059 -0.019 0.000 0.894 62 L HN 0.157 nan 8.230 nan 0.000 0.432 63 R N 0.652 121.146 120.500 -0.009 0.000 2.081 63 R HA -0.172 4.186 4.340 0.031 0.000 0.235 63 R C 1.924 178.221 176.300 -0.005 0.000 1.131 63 R CA 1.554 57.650 56.100 -0.007 0.000 0.960 63 R CB -0.095 30.201 30.300 -0.008 0.000 0.856 63 R HN 0.432 nan 8.270 nan 0.000 0.436 64 E N 0.438 120.635 120.200 -0.005 0.000 2.478 64 E HA -0.121 4.247 4.350 0.031 0.000 0.198 64 E C -0.112 176.487 176.600 -0.002 0.000 1.046 64 E CA 0.226 56.623 56.400 -0.003 0.000 0.870 64 E CB 0.168 29.865 29.700 -0.004 0.000 0.818 64 E HN 0.330 nan 8.360 nan 0.000 0.527 65 Q N -0.967 118.832 119.800 -0.002 0.000 2.487 65 Q HA -0.208 4.150 4.340 0.031 0.000 0.279 65 Q C 0.914 176.915 176.000 0.001 0.000 1.228 65 Q CA 0.152 55.955 55.803 0.000 0.000 0.873 65 Q CB -1.872 26.867 28.738 0.001 0.000 1.260 65 Q HN 0.203 nan 8.270 nan 0.000 0.471 66 V N -0.947 118.967 119.914 -0.000 0.000 2.427 66 V HA -0.111 4.027 4.120 0.031 0.000 0.248 66 V C 1.075 177.170 176.094 0.003 0.000 1.051 66 V CA 1.857 64.157 62.300 -0.000 0.000 1.048 66 V CB 0.267 32.088 31.823 -0.003 0.000 0.666 66 V HN 0.418 nan 8.190 nan 0.000 0.456 67 V N -3.188 116.729 119.914 0.005 0.000 3.114 67 V HA 0.583 4.721 4.120 0.031 0.000 0.308 67 V C -0.817 175.284 176.094 0.012 0.000 1.168 67 V CA -1.517 60.790 62.300 0.012 0.000 1.015 67 V CB 2.038 33.871 31.823 0.017 0.000 1.050 67 V HN 0.089 nan 8.190 nan 0.000 0.433 68 K N 0.678 121.089 120.400 0.018 0.000 2.098 68 K HA 0.487 4.825 4.320 0.031 0.000 0.261 68 K C 0.867 177.482 176.600 0.025 0.000 0.987 68 K CA -0.781 55.518 56.287 0.020 0.000 0.916 68 K CB 1.377 33.891 32.500 0.024 0.000 1.039 68 K HN 0.741 nan 8.250 nan 0.000 0.455 69 R N 2.249 122.763 120.500 0.022 0.000 2.103 69 R HA -0.193 4.165 4.340 0.031 0.000 0.242 69 R C 1.471 177.809 176.300 0.063 0.000 1.142 69 R CA 2.077 58.187 56.100 0.017 0.000 0.960 69 R CB -0.223 30.086 30.300 0.016 0.000 0.858 69 R HN 0.771 nan 8.270 nan 0.000 0.439 70 E N 0.330 120.582 120.200 0.087 0.000 2.265 70 E HA -0.204 4.164 4.350 0.031 0.000 0.196 70 E C 1.009 177.665 176.600 0.094 0.000 0.996 70 E CA 1.404 57.865 56.400 0.103 0.000 0.832 70 E CB -0.241 29.500 29.700 0.068 0.000 0.756 70 E HN 0.609 nan 8.360 nan 0.000 0.491 71 E N 0.597 120.842 120.200 0.075 0.000 2.442 71 E HA 0.151 4.519 4.350 0.031 0.000 0.195 71 E C 0.512 177.177 176.600 0.108 0.000 1.030 71 E CA -0.075 56.374 56.400 0.082 0.000 0.869 71 E CB 0.258 29.992 29.700 0.057 0.000 0.857 71 E HN 0.206 nan 8.360 nan 0.000 0.505 72 L N 0.714 121.994 121.223 0.095 0.000 2.357 72 L HA 0.346 4.705 4.340 0.031 0.000 0.273 72 L C -0.560 176.391 176.870 0.136 0.000 1.080 72 L CA -0.712 54.195 54.840 0.112 0.000 0.803 72 L CB 0.858 42.942 42.059 0.041 0.000 1.174 72 L HN -0.029 nan 8.230 nan 0.000 0.443 73 F N 4.094 124.079 119.950 0.059 0.000 2.532 73 F HA 0.465 5.010 4.527 0.030 0.000 0.365 73 F C -0.595 175.229 175.800 0.041 0.000 1.112 73 F CA -0.645 57.368 58.000 0.022 0.000 1.082 73 F CB 0.633 39.610 39.000 -0.039 0.000 1.319 73 F HN 0.084 nan 8.300 nan 0.000 0.457 74 I N 6.553 127.030 120.570 -0.156 0.000 2.354 74 I HA 0.412 4.601 4.170 0.031 0.000 0.292 74 I C -0.461 175.619 176.117 -0.062 0.000 0.989 74 I CA -0.969 60.314 61.300 -0.028 0.000 1.188 74 I CB 1.257 39.201 38.000 -0.093 0.000 1.342 74 I HN 0.105 nan 8.210 nan 0.000 0.457 75 V N 5.176 125.156 119.914 0.110 0.000 2.555 75 V HA 0.655 4.793 4.120 0.031 0.000 0.302 75 V C 0.143 176.307 176.094 0.116 0.000 1.038 75 V CA -0.332 62.046 62.300 0.130 0.000 0.887 75 V CB 1.914 33.891 31.823 0.257 0.000 0.991 75 V HN 0.905 nan 8.190 nan 0.000 0.434 76 S N 3.658 119.438 115.700 0.135 0.000 2.732 76 S HA 0.781 5.269 4.470 0.031 0.000 0.293 76 S C -1.517 173.143 174.600 0.101 0.000 1.159 76 S CA -0.829 57.449 58.200 0.130 0.000 0.847 76 S CB 2.042 65.338 63.200 0.160 0.000 1.169 76 S HN 0.719 nan 8.310 nan 0.000 0.501 77 K N 1.274 121.652 120.400 -0.038 0.000 2.501 77 K HA 0.433 4.772 4.320 0.031 0.000 0.252 77 K C -1.666 174.819 176.600 -0.192 0.000 0.934 77 K CA -0.780 55.329 56.287 -0.295 0.000 0.797 77 K CB 1.943 34.173 32.500 -0.449 0.000 1.270 77 K HN 0.434 nan 8.250 nan 0.000 0.431 78 L N 3.777 124.714 121.223 -0.477 0.000 2.369 78 L HA 0.185 4.544 4.340 0.031 0.000 0.279 78 L C -0.247 176.736 176.870 0.189 0.000 1.108 78 L CA 0.033 54.779 54.840 -0.157 0.000 0.852 78 L CB 0.126 42.005 42.059 -0.299 0.000 1.169 78 L HN 0.654 nan 8.230 nan 0.000 0.452 79 W N 5.891 127.283 121.300 0.152 0.000 2.161 79 W HA 0.097 4.782 4.660 0.042 0.000 0.344 79 W C 0.822 177.410 176.519 0.115 0.000 1.262 79 W CA -0.920 56.496 57.345 0.118 0.000 1.270 79 W CB 1.306 30.812 29.460 0.077 0.000 1.126 79 W HN 0.656 nan 8.180 nan 0.000 0.598 80 C N 1.436 119.763 119.300 -1.623 0.000 2.410 80 C HA -0.207 4.271 4.460 0.031 0.000 0.281 80 C C 2.453 176.811 174.990 -1.052 0.000 1.318 80 C CA 1.897 59.871 59.018 -1.740 0.000 1.776 80 C CB -1.814 24.134 27.740 -2.988 0.000 1.942 80 C HN 0.734 nan 8.230 nan 0.000 0.508 81 T N -3.481 110.709 114.554 -0.607 0.000 3.169 81 T HA 0.055 4.424 4.350 0.031 0.000 0.250 81 T C 0.510 174.959 174.700 -0.418 0.000 1.111 81 T CA 0.585 62.484 62.100 -0.335 0.000 1.010 81 T CB -0.505 68.275 68.868 -0.147 0.000 0.984 81 T HN 0.625 nan 8.240 nan 0.000 0.537 82 Y N -0.487 119.839 120.300 0.043 0.000 2.706 82 Y HA 0.420 4.988 4.550 0.030 0.000 0.255 82 Y C 1.715 177.709 175.900 0.158 0.000 1.163 82 Y CA -1.301 56.868 58.100 0.114 0.000 1.174 82 Y CB -0.332 38.206 38.460 0.129 0.000 1.200 82 Y HN 0.398 nan 8.280 nan 0.000 0.544 83 H N -0.011 119.075 119.070 0.026 0.000 2.524 83 H HA -0.023 4.543 4.556 0.017 0.000 0.282 83 H C 0.250 175.606 175.328 0.046 0.000 1.016 83 H CA 0.133 56.193 56.048 0.020 0.000 1.270 83 H CB 0.519 30.262 29.762 -0.033 0.000 1.394 83 H HN 0.289 nan 8.280 nan 0.000 0.568 84 E N 1.981 122.282 120.200 0.168 0.000 2.452 84 E HA -0.091 4.277 4.350 0.031 0.000 0.261 84 E C 1.245 177.901 176.600 0.093 0.000 0.987 84 E CA 0.102 56.568 56.400 0.111 0.000 0.926 84 E CB 0.853 30.607 29.700 0.091 0.000 0.934 84 E HN 0.534 nan 8.360 nan 0.000 0.452 85 K N 2.301 122.741 120.400 0.067 0.000 2.089 85 K HA -0.181 4.158 4.320 0.031 0.000 0.210 85 K C 1.531 178.160 176.600 0.049 0.000 1.048 85 K CA 2.012 58.328 56.287 0.048 0.000 0.926 85 K CB -0.448 32.074 32.500 0.036 0.000 0.714 85 K HN 0.463 nan 8.250 nan 0.000 0.448 86 G N -0.073 108.760 108.800 0.055 0.000 2.985 86 G HA2 0.110 4.088 3.960 0.031 0.000 0.209 86 G HA3 0.110 4.088 3.960 0.031 0.000 0.209 86 G C 1.098 176.040 174.900 0.071 0.000 1.165 86 G CA 0.075 45.206 45.100 0.051 0.000 0.776 86 G HN 0.253 nan 8.290 nan 0.000 0.541 87 L N -0.385 120.900 121.223 0.103 0.000 2.609 87 L HA 0.155 4.513 4.340 0.031 0.000 0.230 87 L C 2.452 179.411 176.870 0.148 0.000 1.087 87 L CA -0.072 54.863 54.840 0.158 0.000 0.874 87 L CB 0.274 42.481 42.059 0.246 0.000 1.114 87 L HN -0.000 nan 8.230 nan 0.000 0.488 88 V N 0.728 120.708 119.914 0.111 0.000 2.295 88 V HA -0.310 3.829 4.120 0.031 0.000 0.246 88 V C 2.578 178.695 176.094 0.039 0.000 1.049 88 V CA 2.016 64.371 62.300 0.090 0.000 1.024 88 V CB -0.409 31.452 31.823 0.064 0.000 0.648 88 V HN 0.417 nan 8.190 nan 0.000 0.447 89 K N 0.128 120.534 120.400 0.010 0.000 2.063 89 K HA -0.161 4.178 4.320 0.031 0.000 0.208 89 K C 2.134 178.701 176.600 -0.055 0.000 1.048 89 K CA 1.716 57.984 56.287 -0.032 0.000 0.928 89 K CB -0.602 31.881 32.500 -0.028 0.000 0.713 89 K HN 0.504 nan 8.250 nan 0.000 0.442 90 G N 0.106 108.888 108.800 -0.031 0.000 2.422 90 G HA2 -0.206 3.772 3.960 0.031 0.000 0.218 90 G HA3 -0.206 3.772 3.960 0.031 0.000 0.218 90 G C 1.527 176.352 174.900 -0.124 0.000 1.140 90 G CA 0.788 45.858 45.100 -0.050 0.000 0.775 90 G HN 0.428 nan 8.290 nan 0.000 0.545 91 A N -0.014 122.706 122.820 -0.166 0.000 1.902 91 A HA -0.116 4.222 4.320 0.031 0.000 0.217 91 A C 2.580 180.007 177.584 -0.261 0.000 1.181 91 A CA 1.793 53.601 52.037 -0.382 0.000 0.623 91 A CB -1.210 17.484 19.000 -0.510 0.000 0.818 91 A HN 0.490 nan 8.150 nan 0.000 0.443 92 C N -0.498 118.693 119.300 -0.182 0.000 2.432 92 C HA -0.131 4.347 4.460 0.031 0.000 0.277 92 C C 2.793 177.606 174.990 -0.295 0.000 1.249 92 C CA 1.595 60.389 59.018 -0.373 0.000 1.725 92 C CB -1.454 26.003 27.740 -0.472 0.000 2.028 92 C HN 0.684 nan 8.230 nan 0.000 0.477 93 Q N 0.173 119.853 119.800 -0.201 0.000 2.170 93 Q HA -0.222 4.136 4.340 0.031 0.000 0.203 93 Q C 2.163 178.086 176.000 -0.129 0.000 0.976 93 Q CA 1.766 57.479 55.803 -0.149 0.000 0.858 93 Q CB -0.199 28.479 28.738 -0.102 0.000 0.907 93 Q HN 0.584 nan 8.270 nan 0.000 0.433 94 K N 0.545 120.858 120.400 -0.145 0.000 2.057 94 K HA -0.092 4.246 4.320 0.031 0.000 0.206 94 K C 1.943 178.491 176.600 -0.087 0.000 1.050 94 K CA 1.786 58.005 56.287 -0.114 0.000 0.935 94 K CB -0.573 31.827 32.500 -0.167 0.000 0.715 94 K HN -0.005 nan 8.250 nan 0.000 0.439 95 T N 1.388 115.865 114.554 -0.128 0.000 2.684 95 T HA -0.086 4.282 4.350 0.031 0.000 0.267 95 T C 1.692 176.340 174.700 -0.087 0.000 1.036 95 T CA 1.585 63.644 62.100 -0.069 0.000 1.148 95 T CB -0.236 68.591 68.868 -0.069 0.000 0.863 95 T HN 0.134 nan 8.240 nan 0.000 0.436 96 L N 0.648 121.787 121.223 -0.140 0.000 2.012 96 L HA -0.139 4.219 4.340 0.031 0.000 0.210 96 L C 2.874 179.692 176.870 -0.086 0.000 1.073 96 L CA 1.177 55.939 54.840 -0.130 0.000 0.748 96 L CB -0.564 41.405 42.059 -0.150 0.000 0.891 96 L HN 0.235 nan 8.230 nan 0.000 0.431 97 S N -0.501 115.158 115.700 -0.068 0.000 2.368 97 S HA -0.187 4.301 4.470 0.031 0.000 0.225 97 S C 1.541 176.127 174.600 -0.023 0.000 1.030 97 S CA 1.381 59.556 58.200 -0.041 0.000 0.999 97 S CB -0.304 62.877 63.200 -0.031 0.000 0.844 97 S HN 0.435 nan 8.310 nan 0.000 0.459 98 D N 1.473 121.868 120.400 -0.009 0.000 2.117 98 D HA -0.015 4.643 4.640 0.031 0.000 0.197 98 D C 1.648 177.949 176.300 0.001 0.000 0.987 98 D CA 0.815 54.824 54.000 0.015 0.000 0.829 98 D CB -0.284 40.547 40.800 0.051 0.000 0.961 98 D HN 0.318 nan 8.370 nan 0.000 0.460 99 L N -0.383 120.829 121.223 -0.019 0.000 2.552 99 L HA 0.002 4.361 4.340 0.031 0.000 0.227 99 L C 0.324 177.164 176.870 -0.050 0.000 1.146 99 L CA 0.078 54.899 54.840 -0.032 0.000 0.858 99 L CB -0.034 41.996 42.059 -0.049 0.000 0.969 99 L HN -0.072 nan 8.230 nan 0.000 0.451 100 K N 0.235 120.605 120.400 -0.050 0.000 3.167 100 K HA -0.133 4.205 4.320 0.031 0.000 0.272 100 K C -0.802 175.749 176.600 -0.082 0.000 1.137 100 K CA 0.664 56.919 56.287 -0.053 0.000 0.800 100 K CB -1.720 30.756 32.500 -0.040 0.000 1.253 100 K HN 0.212 nan 8.250 nan 0.000 0.497 101 L N -0.665 120.492 121.223 -0.110 0.000 2.319 101 L HA 0.433 4.791 4.340 0.031 0.000 0.267 101 L C 0.911 177.697 176.870 -0.140 0.000 1.011 101 L CA -0.944 53.794 54.840 -0.170 0.000 0.818 101 L CB 1.534 43.443 42.059 -0.251 0.000 1.316 101 L HN -0.021 nan 8.230 nan 0.000 0.432 102 D N -0.167 120.150 120.400 -0.139 0.000 2.379 102 D HA 0.090 4.749 4.640 0.031 0.000 0.208 102 D C -0.693 175.628 176.300 0.035 0.000 1.065 102 D CA 0.705 54.682 54.000 -0.038 0.000 0.848 102 D CB 0.670 41.491 40.800 0.034 0.000 0.949 102 D HN 0.422 nan 8.370 nan 0.000 0.509 103 Y N -1.432 118.796 120.300 -0.120 0.000 2.609 103 Y HA 0.535 5.103 4.550 0.029 0.000 0.336 103 Y C -1.692 174.105 175.900 -0.171 0.000 1.129 103 Y CA -1.384 56.625 58.100 -0.151 0.000 1.040 103 Y CB 0.685 39.059 38.460 -0.143 0.000 1.310 103 Y HN -0.357 nan 8.280 nan 0.000 0.460 104 L N 2.891 124.060 121.223 -0.090 0.000 2.325 104 L HA 0.356 4.714 4.340 0.031 0.000 0.279 104 L C 0.451 177.296 176.870 -0.043 0.000 1.054 104 L CA -0.594 54.153 54.840 -0.156 0.000 0.804 104 L CB 1.301 43.263 42.059 -0.161 0.000 1.200 104 L HN 0.831 nan 8.230 nan 0.000 0.436 105 D N 1.528 121.777 120.400 -0.253 0.000 2.178 105 D HA -0.011 4.648 4.640 0.031 0.000 0.202 105 D C -0.012 176.046 176.300 -0.404 0.000 0.974 105 D CA 1.470 55.172 54.000 -0.496 0.000 0.841 105 D CB 0.565 40.554 40.800 -1.351 0.000 0.953 105 D HN 0.097 nan 8.370 nan 0.000 0.478 106 L N -0.190 120.896 121.223 -0.228 0.000 2.526 106 L HA 0.306 4.664 4.340 0.031 0.000 0.263 106 L C -2.051 174.884 176.870 0.107 0.000 0.943 106 L CA -0.843 53.997 54.840 0.001 0.000 0.859 106 L CB 2.144 44.296 42.059 0.154 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 5.040 125.304 120.300 -0.060 0.000 2.361 107 Y HA 0.749 5.317 4.550 0.029 0.000 0.337 107 Y C -1.456 174.418 175.900 -0.045 0.000 0.965 107 Y CA -1.106 56.955 58.100 -0.065 0.000 1.091 107 Y CB 1.578 39.982 38.460 -0.093 0.000 1.182 107 Y HN 0.559 nan 8.280 nan 0.000 0.450 108 L N 6.557 127.612 121.223 -0.279 0.000 2.334 108 L HA 0.527 4.885 4.340 0.031 0.000 0.276 108 L C -0.346 176.310 176.870 -0.357 0.000 1.014 108 L CA -1.086 53.608 54.840 -0.244 0.000 0.815 108 L CB 2.009 43.964 42.059 -0.173 0.000 1.268 108 L HN 0.525 nan 8.230 nan 0.000 0.428 109 I N 1.920 122.370 120.570 -0.200 0.000 2.581 109 I HA -0.084 4.105 4.170 0.031 0.000 0.285 109 I C 1.341 177.470 176.117 0.019 0.000 1.129 109 I CA 0.272 61.508 61.300 -0.107 0.000 1.397 109 I CB 0.389 38.393 38.000 0.007 0.000 1.399 109 I HN 0.729 nan 8.210 nan 0.000 0.537 110 H N 5.913 124.953 119.070 -0.050 0.000 2.357 110 H HA -0.051 4.522 4.556 0.030 0.000 0.301 110 H C -0.296 174.904 175.328 -0.213 0.000 1.082 110 H CA 1.082 57.097 56.048 -0.055 0.000 1.342 110 H CB 0.442 30.292 29.762 0.147 0.000 1.389 110 H HN 0.541 nan 8.280 nan 0.000 0.511 111 W N -1.258 120.101 121.300 0.099 0.000 3.107 111 W HA 0.252 4.927 4.660 0.025 0.000 0.331 111 W C -1.798 174.700 176.519 -0.037 0.000 1.204 111 W CA -2.073 55.244 57.345 -0.046 0.000 1.184 111 W CB 1.442 30.695 29.460 -0.345 0.000 1.421 111 W HN -0.136 nan 8.180 nan 0.000 0.544 112 P HA -0.066 nan 4.420 nan 0.000 0.223 112 P C 0.590 177.800 177.300 -0.150 0.000 1.151 112 P CA 1.117 64.010 63.100 -0.345 0.000 0.787 112 P CB -0.058 31.064 31.700 -0.964 0.000 0.788 113 T N -1.521 112.848 114.554 -0.310 0.000 2.794 113 T HA 0.520 4.888 4.350 0.031 0.000 0.296 113 T C 0.708 174.904 174.700 -0.840 0.000 0.949 113 T CA -0.683 61.021 62.100 -0.661 0.000 1.101 113 T CB 1.100 69.422 68.868 -0.910 0.000 0.905 113 T HN 0.023 nan 8.240 nan 0.000 0.516 114 G N 2.589 111.089 108.800 -0.499 0.000 2.377 114 G HA2 0.570 4.548 3.960 0.031 0.000 0.299 114 G HA3 0.570 4.548 3.960 0.031 0.000 0.299 114 G C -0.953 173.915 174.900 -0.055 0.000 1.150 114 G CA -0.654 44.048 45.100 -0.663 0.000 0.847 114 G HN 0.583 nan 8.290 nan 0.000 0.501 115 F N -0.096 119.650 119.950 -0.340 0.000 2.556 115 F HA 0.503 5.043 4.527 0.022 0.000 0.327 115 F C 0.704 176.422 175.800 -0.136 0.000 1.059 115 F CA -2.128 55.760 58.000 -0.186 0.000 0.953 115 F CB 1.778 40.633 39.000 -0.243 0.000 1.227 115 F HN 0.353 nan 8.300 nan 0.000 0.478 116 K N 2.952 123.433 120.400 0.136 0.000 2.491 116 K HA 0.084 4.422 4.320 0.031 0.000 0.279 116 K C -2.497 174.122 176.600 0.031 0.000 1.026 116 K CA -0.994 55.325 56.287 0.053 0.000 1.070 116 K CB 0.199 32.715 32.500 0.027 0.000 0.887 116 K HN 0.176 nan 8.250 nan 0.000 0.481 117 P HA 0.183 nan 4.420 nan 0.000 0.269 117 P C -0.368 176.922 177.300 -0.016 0.000 1.215 117 P CA -0.145 62.926 63.100 -0.048 0.000 0.780 117 P CB 1.112 32.793 31.700 -0.031 0.000 0.898 118 G N 0.505 109.288 108.800 -0.029 0.000 2.359 118 G HA2 -0.023 3.955 3.960 0.031 0.000 0.293 118 G HA3 -0.023 3.955 3.960 0.031 0.000 0.293 118 G C 0.136 175.049 174.900 0.021 0.000 1.300 118 G CA -0.641 44.464 45.100 0.009 0.000 0.888 118 G HN 0.289 nan 8.290 nan 0.000 0.541 119 K N -0.019 120.391 120.400 0.017 0.000 2.097 119 K HA 0.005 4.343 4.320 0.031 0.000 0.205 119 K C 0.500 177.051 176.600 -0.081 0.000 1.050 119 K CA 0.900 57.180 56.287 -0.012 0.000 0.938 119 K CB -0.031 32.455 32.500 -0.023 0.000 0.718 119 K HN 0.405 nan 8.250 nan 0.000 0.442 120 E N 0.644 120.831 120.200 -0.022 0.000 2.344 120 E HA -0.022 4.347 4.350 0.031 0.000 0.270 120 E C 0.645 177.351 176.600 0.177 0.000 1.021 120 E CA 0.109 56.514 56.400 0.007 0.000 0.887 120 E CB 0.452 30.190 29.700 0.063 0.000 0.997 120 E HN 0.034 nan 8.360 nan 0.000 0.429 121 F N 0.817 120.899 119.950 0.219 0.000 2.367 121 F HA 0.050 4.593 4.527 0.027 0.000 0.298 121 F C 0.955 176.936 175.800 0.302 0.000 1.094 121 F CA 0.366 58.535 58.000 0.281 0.000 1.409 121 F CB -0.030 38.978 39.000 0.013 0.000 1.064 121 F HN 0.287 nan 8.300 nan 0.000 0.528 122 F N 1.780 121.998 119.950 0.446 0.000 2.564 122 F HA 0.341 4.889 4.527 0.035 0.000 0.361 122 F C -2.299 173.517 175.800 0.026 0.000 1.161 122 F CA -2.574 55.550 58.000 0.206 0.000 1.198 122 F CB 0.331 39.417 39.000 0.144 0.000 1.424 122 F HN -0.274 nan 8.300 nan 0.000 0.517 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.691 176.585 177.300 -0.040 0.000 1.226 123 P CA 0.235 63.354 63.100 0.031 0.000 0.765 123 P CB 1.400 33.112 31.700 0.019 0.000 0.835 124 L N 2.692 123.903 121.223 -0.021 0.000 2.333 124 L HA 0.414 4.772 4.340 0.031 0.000 0.269 124 L C 0.849 177.695 176.870 -0.041 0.000 1.010 124 L CA -1.144 53.668 54.840 -0.047 0.000 0.818 124 L CB 1.453 43.492 42.059 -0.033 0.000 1.306 124 L HN 0.348 nan 8.230 nan 0.000 0.430 125 D N -0.584 119.784 120.400 -0.053 0.000 2.398 125 D HA 0.032 4.690 4.640 0.031 0.000 0.247 125 D C 0.503 176.781 176.300 -0.036 0.000 1.227 125 D CA -0.401 53.574 54.000 -0.043 0.000 0.980 125 D CB 0.631 41.402 40.800 -0.049 0.000 1.106 125 D HN 0.546 nan 8.370 nan 0.000 0.493 126 E N -0.823 119.359 120.200 -0.029 0.000 2.409 126 E HA -0.068 4.300 4.350 0.031 0.000 0.198 126 E C 0.817 177.400 176.600 -0.028 0.000 1.024 126 E CA 0.675 57.060 56.400 -0.025 0.000 0.861 126 E CB -0.022 29.666 29.700 -0.020 0.000 0.788 126 E HN 0.311 nan 8.360 nan 0.000 0.521 127 S N -0.710 114.969 115.700 -0.035 0.000 2.557 127 S HA 0.206 4.695 4.470 0.031 0.000 0.223 127 S C 1.149 175.721 174.600 -0.046 0.000 0.969 127 S CA 0.359 58.536 58.200 -0.038 0.000 0.927 127 S CB 1.051 64.228 63.200 -0.039 0.000 0.806 127 S HN 0.475 nan 8.310 nan 0.000 0.489 128 G N 2.415 111.185 108.800 -0.050 0.000 2.157 128 G HA2 -0.216 3.763 3.960 0.031 0.000 0.248 128 G HA3 -0.216 3.763 3.960 0.031 0.000 0.248 128 G C -0.277 174.575 174.900 -0.079 0.000 0.979 128 G CA -0.529 44.535 45.100 -0.059 0.000 0.650 128 G HN 0.475 nan 8.290 nan 0.000 0.529 129 N N 0.146 118.797 118.700 -0.083 0.000 2.529 129 N HA 0.368 5.126 4.740 0.031 0.000 0.278 129 N C 0.447 175.882 175.510 -0.124 0.000 1.146 129 N CA -0.171 52.817 53.050 -0.104 0.000 0.980 129 N CB 2.283 40.713 38.487 -0.095 0.000 1.124 129 N HN 0.165 nan 8.380 nan 0.000 0.458 130 V N 2.248 122.059 119.914 -0.171 0.000 2.763 130 V HA -0.014 4.124 4.120 0.031 0.000 0.306 130 V C -0.035 175.930 176.094 -0.214 0.000 1.059 130 V CA -0.180 61.956 62.300 -0.274 0.000 1.138 130 V CB 0.883 32.389 31.823 -0.528 0.000 0.940 130 V HN 0.316 nan 8.190 nan 0.000 0.489 131 V N 9.557 129.347 119.914 -0.206 0.000 2.389 131 V HA 0.276 4.415 4.120 0.031 0.000 0.264 131 V C -2.049 174.002 176.094 -0.072 0.000 1.049 131 V CA -1.381 60.850 62.300 -0.115 0.000 0.932 131 V CB 0.874 32.655 31.823 -0.070 0.000 1.011 131 V HN 0.848 nan 8.190 nan 0.000 0.475 132 P HA 0.185 nan 4.420 nan 0.000 0.272 132 P C -0.242 177.079 177.300 0.034 0.000 1.230 132 P CA -0.114 62.991 63.100 0.008 0.000 0.788 132 P CB 0.544 32.072 31.700 -0.287 0.000 0.949 133 S N -0.507 115.252 115.700 0.098 0.000 2.617 133 S HA 0.240 4.728 4.470 0.031 0.000 0.283 133 S C 0.600 175.223 174.600 0.039 0.000 1.189 133 S CA -0.390 57.843 58.200 0.055 0.000 1.036 133 S CB 1.015 64.248 63.200 0.055 0.000 1.014 133 S HN 0.406 nan 8.310 nan 0.000 0.522 134 D N 1.627 122.042 120.400 0.024 0.000 2.363 134 D HA 0.021 4.679 4.640 0.031 0.000 0.226 134 D C 0.841 177.169 176.300 0.046 0.000 1.020 134 D CA 0.341 54.352 54.000 0.018 0.000 0.892 134 D CB -0.376 40.429 40.800 0.009 0.000 0.900 134 D HN 0.763 nan 8.370 nan 0.000 0.531 135 T N -1.114 113.483 114.554 0.073 0.000 2.932 135 T HA 0.201 4.569 4.350 0.031 0.000 0.312 135 T C 0.267 175.036 174.700 0.115 0.000 1.071 135 T CA -0.786 61.373 62.100 0.098 0.000 1.128 135 T CB 0.839 69.788 68.868 0.136 0.000 0.984 135 T HN 0.280 nan 8.240 nan 0.000 0.549 136 N N 1.538 120.300 118.700 0.104 0.000 2.471 136 N HA 0.440 5.198 4.740 0.031 0.000 0.288 136 N C 1.256 176.837 175.510 0.119 0.000 1.220 136 N CA -1.039 52.072 53.050 0.102 0.000 0.893 136 N CB 0.825 39.355 38.487 0.072 0.000 1.256 136 N HN 0.717 nan 8.380 nan 0.000 0.534 137 I N -2.256 118.380 120.570 0.109 0.000 2.361 137 I HA -0.162 4.026 4.170 0.031 0.000 0.251 137 I C 1.230 177.457 176.117 0.184 0.000 1.133 137 I CA 1.129 62.517 61.300 0.147 0.000 1.413 137 I CB -0.454 37.622 38.000 0.127 0.000 1.073 137 I HN 0.415 nan 8.210 nan 0.000 0.424 138 L N 0.891 122.200 121.223 0.142 0.000 2.056 138 L HA -0.123 4.235 4.340 0.031 0.000 0.207 138 L C 2.226 179.201 176.870 0.174 0.000 1.078 138 L CA 1.244 56.182 54.840 0.163 0.000 0.749 138 L CB -0.861 41.261 42.059 0.104 0.000 0.901 138 L HN 0.230 nan 8.230 nan 0.000 0.433 139 D N -0.429 120.043 120.400 0.121 0.000 2.144 139 D HA -0.123 4.535 4.640 0.031 0.000 0.200 139 D C 2.210 178.561 176.300 0.086 0.000 0.978 139 D CA 1.406 55.462 54.000 0.093 0.000 0.833 139 D CB -0.173 40.670 40.800 0.072 0.000 0.961 139 D HN 0.223 nan 8.370 nan 0.000 0.470 140 T N 0.214 114.823 114.554 0.092 0.000 2.746 140 T HA -0.171 4.197 4.350 0.031 0.000 0.267 140 T C 1.653 176.393 174.700 0.067 0.000 1.039 140 T CA 0.724 62.842 62.100 0.030 0.000 1.142 140 T CB -0.282 68.533 68.868 -0.088 0.000 0.866 140 T HN 0.381 nan 8.240 nan 0.000 0.444 141 W N 1.872 123.160 121.300 -0.021 0.000 2.358 141 W HA -0.120 4.552 4.660 0.020 0.000 0.303 141 W C 2.536 179.059 176.519 0.006 0.000 1.208 141 W CA 1.099 58.437 57.345 -0.013 0.000 1.274 141 W CB -0.370 29.093 29.460 0.006 0.000 1.138 141 W HN 0.303 nan 8.180 nan 0.000 0.515 142 A N 0.960 123.805 122.820 0.041 0.000 1.940 142 A HA -0.129 4.209 4.320 0.031 0.000 0.219 142 A C 2.122 179.635 177.584 -0.118 0.000 1.176 142 A CA 2.583 54.586 52.037 -0.057 0.000 0.631 142 A CB -1.282 17.731 19.000 0.021 0.000 0.814 142 A HN 0.319 nan 8.150 nan 0.000 0.446 143 A N -0.754 122.016 122.820 -0.084 0.000 1.933 143 A HA -0.133 4.205 4.320 0.031 0.000 0.218 143 A C 2.182 179.681 177.584 -0.142 0.000 1.175 143 A CA 1.910 53.900 52.037 -0.079 0.000 0.628 143 A CB -0.477 18.503 19.000 -0.033 0.000 0.814 143 A HN 0.459 nan 8.150 nan 0.000 0.444 144 M N -0.473 118.970 119.600 -0.262 0.000 2.117 144 M HA -0.145 4.353 4.480 0.031 0.000 0.262 144 M C 1.888 177.957 176.300 -0.385 0.000 1.065 144 M CA 1.522 56.606 55.300 -0.360 0.000 1.114 144 M CB -1.458 30.768 32.600 -0.624 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N 0.320 120.245 120.200 -0.459 0.000 2.118 145 E HA -0.201 4.167 4.350 0.031 0.000 0.195 145 E C 1.921 178.494 176.600 -0.046 0.000 0.992 145 E CA 1.116 57.407 56.400 -0.182 0.000 0.804 145 E CB -0.144 29.477 29.700 -0.131 0.000 0.741 145 E HN 0.572 nan 8.360 nan 0.000 0.458 146 E N 0.607 120.759 120.200 -0.079 0.000 2.118 146 E HA -0.200 4.168 4.350 0.031 0.000 0.195 146 E C 2.219 178.786 176.600 -0.053 0.000 0.992 146 E CA 0.797 57.171 56.400 -0.043 0.000 0.804 146 E CB -0.146 29.527 29.700 -0.044 0.000 0.741 146 E HN 0.324 nan 8.360 nan 0.000 0.458 147 L N 0.519 121.691 121.223 -0.084 0.000 2.083 147 L HA -0.173 4.186 4.340 0.031 0.000 0.209 147 L C 2.516 179.319 176.870 -0.113 0.000 1.083 147 L CA 0.657 55.439 54.840 -0.097 0.000 0.752 147 L CB -0.518 41.481 42.059 -0.100 0.000 0.899 147 L HN 0.022 nan 8.230 nan 0.000 0.433 148 V N -0.262 119.570 119.914 -0.137 0.000 2.343 148 V HA -0.283 3.856 4.120 0.031 0.000 0.247 148 V C 1.847 177.866 176.094 -0.125 0.000 1.051 148 V CA 1.897 64.079 62.300 -0.198 0.000 1.036 148 V CB -0.479 31.102 31.823 -0.404 0.000 0.654 148 V HN 0.433 nan 8.190 nan 0.000 0.451 149 D N -0.393 119.987 120.400 -0.033 0.000 2.363 149 D HA -0.057 4.601 4.640 0.031 0.000 0.220 149 D C 1.815 178.098 176.300 -0.027 0.000 0.994 149 D CA 0.598 54.601 54.000 0.006 0.000 0.890 149 D CB 0.059 40.895 40.800 0.059 0.000 0.906 149 D HN 0.600 nan 8.370 nan 0.000 0.530 150 E N -0.698 119.473 120.200 -0.049 0.000 2.481 150 E HA 0.244 4.613 4.350 0.031 0.000 0.198 150 E C 1.147 177.707 176.600 -0.066 0.000 1.027 150 E CA 0.139 56.508 56.400 -0.052 0.000 0.900 150 E CB 0.835 30.504 29.700 -0.051 0.000 0.993 150 E HN 0.137 nan 8.360 nan 0.000 0.482 151 G N 1.550 110.299 108.800 -0.085 0.000 2.148 151 G HA2 -0.314 3.665 3.960 0.031 0.000 0.254 151 G HA3 -0.314 3.665 3.960 0.031 0.000 0.254 151 G C 0.858 175.706 174.900 -0.087 0.000 0.981 151 G CA 0.394 45.433 45.100 -0.101 0.000 0.670 151 G HN 0.288 nan 8.290 nan 0.000 0.528 152 L N -0.514 120.656 121.223 -0.090 0.000 2.240 152 L HA 0.284 4.643 4.340 0.031 0.000 0.211 152 L C 1.429 178.245 176.870 -0.089 0.000 1.106 152 L CA 1.338 56.124 54.840 -0.091 0.000 0.793 152 L CB -0.028 41.949 42.059 -0.137 0.000 0.927 152 L HN 0.557 nan 8.230 nan 0.000 0.446 153 V N -5.053 114.796 119.914 -0.109 0.000 2.841 153 V HA 0.401 4.540 4.120 0.031 0.000 0.310 153 V C 0.362 176.379 176.094 -0.128 0.000 1.090 153 V CA -0.920 61.322 62.300 -0.098 0.000 0.930 153 V CB 2.241 33.997 31.823 -0.112 0.000 1.014 153 V HN -0.111 nan 8.190 nan 0.000 0.425 154 K N 2.331 122.661 120.400 -0.116 0.000 2.186 154 K HA 0.515 4.854 4.320 0.031 0.000 0.202 154 K C 0.642 177.153 176.600 -0.148 0.000 1.052 154 K CA 1.454 57.642 56.287 -0.164 0.000 0.965 154 K CB 0.450 32.852 32.500 -0.164 0.000 0.746 154 K HN 1.150 nan 8.250 nan 0.000 0.457 155 A N 1.209 123.969 122.820 -0.100 0.000 2.515 155 A HA 0.673 5.012 4.320 0.031 0.000 0.298 155 A C -0.626 176.944 177.584 -0.024 0.000 1.059 155 A CA -0.893 51.112 52.037 -0.054 0.000 0.698 155 A CB 1.174 20.198 19.000 0.040 0.000 1.289 155 A HN 0.173 nan 8.150 nan 0.000 0.404 156 I N -0.701 119.863 120.570 -0.010 0.000 2.797 156 I HA 1.009 5.197 4.170 0.031 0.000 0.307 156 I C 0.242 176.488 176.117 0.215 0.000 1.033 156 I CA -0.852 60.461 61.300 0.022 0.000 1.071 156 I CB 2.310 40.168 38.000 -0.236 0.000 1.255 156 I HN 0.879 nan 8.210 nan 0.000 0.445 157 G N 3.324 112.259 108.800 0.224 0.000 2.619 157 G HA2 0.697 4.675 3.960 0.031 0.000 0.305 157 G HA3 0.697 4.675 3.960 0.031 0.000 0.305 157 G C -1.328 173.589 174.900 0.028 0.000 1.330 157 G CA -0.829 44.371 45.100 0.167 0.000 0.789 157 G HN 0.985 nan 8.290 nan 0.000 0.487 158 I N -2.859 117.574 120.570 -0.227 0.000 3.042 158 I HA 0.907 5.096 4.170 0.031 0.000 0.310 158 I C -0.844 175.082 176.117 -0.318 0.000 1.117 158 I CA -1.118 59.858 61.300 -0.540 0.000 1.003 158 I CB 2.309 39.516 38.000 -1.322 0.000 1.228 158 I HN 0.624 nan 8.210 nan 0.000 0.443 159 S N 2.112 117.688 115.700 -0.207 0.000 2.572 159 S HA 0.410 4.898 4.470 0.031 0.000 0.274 159 S C -0.378 174.241 174.600 0.032 0.000 1.150 159 S CA -0.504 57.658 58.200 -0.063 0.000 0.944 159 S CB 0.777 63.905 63.200 -0.120 0.000 1.071 159 S HN 0.924 nan 8.310 nan 0.000 0.479 160 N N 1.383 120.086 118.700 0.004 0.000 2.747 160 N HA -0.154 4.605 4.740 0.031 0.000 0.249 160 N C -1.148 174.445 175.510 0.138 0.000 1.107 160 N CA 0.856 53.895 53.050 -0.018 0.000 0.707 160 N CB -1.406 36.704 38.487 -0.628 0.000 1.054 160 N HN 0.448 nan 8.380 nan 0.000 0.555 161 F N 1.873 121.782 119.950 -0.068 0.000 2.420 161 F HA 0.242 4.786 4.527 0.028 0.000 0.352 161 F C 1.439 177.242 175.800 0.004 0.000 1.108 161 F CA -1.176 56.795 58.000 -0.050 0.000 1.162 161 F CB 0.609 39.567 39.000 -0.071 0.000 1.118 161 F HN 0.091 nan 8.300 nan 0.000 0.510 162 N N 1.560 120.321 118.700 0.101 0.000 2.379 162 N HA 0.008 4.767 4.740 0.031 0.000 0.260 162 N C 1.337 176.913 175.510 0.110 0.000 1.254 162 N CA -0.137 52.984 53.050 0.117 0.000 0.958 162 N CB -0.064 38.474 38.487 0.085 0.000 1.208 162 N HN 0.620 nan 8.380 nan 0.000 0.532 163 H N -0.162 118.899 119.070 -0.015 0.000 2.289 163 H HA -0.093 4.481 4.556 0.031 0.000 0.296 163 H C 1.428 176.659 175.328 -0.162 0.000 1.091 163 H CA 1.892 57.853 56.048 -0.145 0.000 1.274 163 H CB 0.040 29.648 29.762 -0.257 0.000 1.364 163 H HN 0.462 nan 8.280 nan 0.000 0.490 164 L N 0.485 121.735 121.223 0.045 0.000 2.141 164 L HA -0.177 4.182 4.340 0.031 0.000 0.209 164 L C 2.654 179.503 176.870 -0.035 0.000 1.094 164 L CA 1.316 56.158 54.840 0.004 0.000 0.763 164 L CB -0.667 41.413 42.059 0.036 0.000 0.908 164 L HN 0.424 nan 8.230 nan 0.000 0.437 165 Q N -0.803 118.987 119.800 -0.017 0.000 2.123 165 Q HA -0.112 4.246 4.340 0.031 0.000 0.199 165 Q C 2.359 178.432 176.000 0.121 0.000 0.966 165 Q CA 0.900 56.703 55.803 0.002 0.000 0.845 165 Q CB -0.021 28.630 28.738 -0.145 0.000 0.907 165 Q HN 0.298 nan 8.270 nan 0.000 0.439 166 V N 1.479 121.466 119.914 0.122 0.000 2.282 166 V HA -0.324 3.814 4.120 0.031 0.000 0.249 166 V C 2.195 178.294 176.094 0.008 0.000 1.057 166 V CA 2.295 64.639 62.300 0.075 0.000 1.032 166 V CB -0.598 31.301 31.823 0.128 0.000 0.645 166 V HN 0.433 nan 8.190 nan 0.000 0.447 167 E N -0.673 119.511 120.200 -0.027 0.000 2.118 167 E HA -0.248 4.121 4.350 0.031 0.000 0.195 167 E C 2.309 178.891 176.600 -0.030 0.000 0.992 167 E CA 1.405 57.788 56.400 -0.030 0.000 0.804 167 E CB -0.070 29.535 29.700 -0.158 0.000 0.741 167 E HN 0.380 nan 8.360 nan 0.000 0.458 168 M N 0.522 120.105 119.600 -0.028 0.000 2.117 168 M HA -0.167 4.331 4.480 0.031 0.000 0.262 168 M C 2.272 178.546 176.300 -0.044 0.000 1.065 168 M CA 1.061 56.349 55.300 -0.020 0.000 1.114 168 M CB -0.672 31.924 32.600 -0.005 0.000 1.361 168 M HN 0.253 nan 8.290 nan 0.000 0.408 169 I N 0.193 120.711 120.570 -0.087 0.000 2.179 169 I HA -0.268 3.921 4.170 0.031 0.000 0.242 169 I C 2.410 178.402 176.117 -0.209 0.000 1.088 169 I CA 1.370 62.529 61.300 -0.235 0.000 1.357 169 I CB -1.320 36.387 38.000 -0.488 0.000 1.051 169 I HN 0.295 nan 8.210 nan 0.000 0.409 170 L N 0.582 121.713 121.223 -0.153 0.000 2.275 170 L HA -0.161 4.197 4.340 0.031 0.000 0.215 170 L C 1.332 178.168 176.870 -0.057 0.000 1.119 170 L CA 0.952 55.727 54.840 -0.109 0.000 0.790 170 L CB -0.557 41.453 42.059 -0.082 0.000 0.919 170 L HN 0.291 nan 8.230 nan 0.000 0.443 171 N N -0.177 118.498 118.700 -0.041 0.000 2.230 171 N HA 0.016 4.775 4.740 0.031 0.000 0.202 171 N C 0.320 175.824 175.510 -0.011 0.000 1.119 171 N CA 0.139 53.179 53.050 -0.017 0.000 0.851 171 N CB 0.179 38.662 38.487 -0.006 0.000 0.990 171 N HN 0.222 nan 8.380 nan 0.000 0.497 172 K N 2.202 122.592 120.400 -0.017 0.000 2.451 172 K HA 0.108 4.447 4.320 0.031 0.000 0.280 172 K C -2.436 174.176 176.600 0.020 0.000 1.020 172 K CA -1.165 55.128 56.287 0.010 0.000 1.008 172 K CB 0.476 32.994 32.500 0.030 0.000 0.917 172 K HN -0.137 nan 8.250 nan 0.000 0.478 173 P HA 0.023 nan 4.420 nan 0.000 0.263 173 P C 0.064 177.378 177.300 0.022 0.000 1.195 173 P CA 0.716 63.827 63.100 0.018 0.000 0.762 173 P CB 0.735 32.446 31.700 0.018 0.000 0.799 174 G N 2.315 111.121 108.800 0.010 0.000 2.143 174 G HA2 -0.276 3.702 3.960 0.031 0.000 0.249 174 G HA3 -0.276 3.702 3.960 0.031 0.000 0.249 174 G C 0.013 174.916 174.900 0.006 0.000 0.981 174 G CA -0.350 44.751 45.100 0.002 0.000 0.665 174 G HN 0.605 nan 8.290 nan 0.000 0.528 175 L N 0.408 121.647 121.223 0.027 0.000 2.640 175 L HA 0.345 4.704 4.340 0.031 0.000 0.280 175 L C 1.496 178.361 176.870 -0.007 0.000 1.229 175 L CA 1.903 56.779 54.840 0.060 0.000 0.919 175 L CB 0.513 42.602 42.059 0.049 0.000 1.168 175 L HN 0.320 nan 8.230 nan 0.000 0.496 176 K N 3.576 123.944 120.400 -0.053 0.000 2.214 176 K HA 0.100 4.439 4.320 0.031 0.000 0.201 176 K C -0.597 175.717 176.600 -0.475 0.000 1.049 176 K CA 0.284 56.368 56.287 -0.337 0.000 0.978 176 K CB 0.286 32.469 32.500 -0.527 0.000 0.842 176 K HN 0.561 nan 8.250 nan 0.000 0.474 177 Y N 1.619 122.024 120.300 0.176 0.000 2.361 177 Y HA 0.348 4.915 4.550 0.029 0.000 0.337 177 Y C -0.603 175.504 175.900 0.346 0.000 0.965 177 Y CA -1.230 56.985 58.100 0.191 0.000 1.091 177 Y CB 1.545 40.072 38.460 0.112 0.000 1.182 177 Y HN -0.220 nan 8.280 nan 0.000 0.450 178 K N 4.624 125.223 120.400 0.331 0.000 2.355 178 K HA 0.203 4.541 4.320 0.031 0.000 0.270 178 K C -2.434 174.319 176.600 0.255 0.000 1.003 178 K CA -1.562 54.831 56.287 0.178 0.000 0.957 178 K CB 0.123 32.657 32.500 0.057 0.000 0.939 178 K HN 0.319 nan 8.250 nan 0.000 0.482 179 P HA -0.053 nan 4.420 nan 0.000 0.268 179 P C -0.478 176.846 177.300 0.040 0.000 1.204 179 P CA 0.218 63.338 63.100 0.034 0.000 0.768 179 P CB 1.025 32.506 31.700 -0.365 0.000 0.842 180 A N 3.340 126.215 122.820 0.092 0.000 2.030 180 A HA 0.182 4.521 4.320 0.031 0.000 0.215 180 A C 0.742 178.328 177.584 0.003 0.000 1.164 180 A CA 1.106 53.170 52.037 0.045 0.000 0.697 180 A CB 0.057 19.100 19.000 0.073 0.000 0.827 180 A HN 0.430 nan 8.150 nan 0.000 0.457 181 V N 0.041 119.953 119.914 -0.003 0.000 2.888 181 V HA 0.288 4.427 4.120 0.031 0.000 0.309 181 V C -0.966 175.085 176.094 -0.071 0.000 1.114 181 V CA -0.912 61.373 62.300 -0.025 0.000 0.940 181 V CB 1.944 33.775 31.823 0.013 0.000 1.021 181 V HN 0.493 nan 8.190 nan 0.000 0.426 182 N N 2.808 121.465 118.700 -0.072 0.000 2.479 182 N HA 0.370 5.128 4.740 0.031 0.000 0.261 182 N C -0.785 174.707 175.510 -0.029 0.000 0.979 182 N CA -0.435 52.567 53.050 -0.081 0.000 0.930 182 N CB 1.395 39.842 38.487 -0.067 0.000 1.172 182 N HN 0.795 nan 8.380 nan 0.000 0.499 183 Q N 5.842 125.640 119.800 -0.004 0.000 2.331 183 Q HA 0.408 4.766 4.340 0.031 0.000 0.257 183 Q C -0.793 175.262 176.000 0.092 0.000 0.957 183 Q CA -0.544 55.300 55.803 0.069 0.000 0.923 183 Q CB 0.660 29.463 28.738 0.108 0.000 1.212 183 Q HN 0.670 nan 8.270 nan 0.000 0.443 184 I N -0.434 120.116 120.570 -0.034 0.000 3.074 184 I HA 0.557 4.745 4.170 0.031 0.000 0.310 184 I C -0.679 174.944 176.117 -0.823 0.000 1.153 184 I CA -1.282 59.851 61.300 -0.279 0.000 0.993 184 I CB 2.064 39.971 38.000 -0.155 0.000 1.237 184 I HN 0.517 nan 8.210 nan 0.000 0.443 185 E N 1.971 121.436 120.200 -1.225 0.000 2.376 185 E HA 0.289 4.657 4.350 0.031 0.000 0.266 185 E C -1.482 174.808 176.600 -0.518 0.000 1.009 185 E CA -0.125 55.623 56.400 -1.087 0.000 0.902 185 E CB 0.971 30.280 29.700 -0.651 0.000 0.972 185 E HN 0.719 nan 8.360 nan 0.000 0.439 186 C N 6.904 125.994 119.300 -0.349 0.000 2.989 186 C HA 0.508 4.986 4.460 0.031 0.000 0.397 186 C C -1.502 173.422 174.990 -0.110 0.000 1.022 186 C CA -0.329 58.513 59.018 -0.293 0.000 1.232 186 C CB 0.411 28.036 27.740 -0.191 0.000 1.638 186 C HN 0.999 nan 8.230 nan 0.000 0.534 187 H N 2.243 121.394 119.070 0.135 0.000 2.887 187 H HA 0.337 4.911 4.556 0.031 0.000 0.290 187 H C -2.887 172.606 175.328 0.275 0.000 1.429 187 H CA -1.079 55.100 56.048 0.219 0.000 1.137 187 H CB 0.539 30.398 29.762 0.160 0.000 1.824 187 H HN 0.113 nan 8.280 nan 0.000 0.520 188 P HA -0.106 nan 4.420 nan 0.000 0.221 188 P C 0.610 178.142 177.300 0.387 0.000 1.145 188 P CA 1.313 64.542 63.100 0.215 0.000 0.795 188 P CB -0.101 31.556 31.700 -0.073 0.000 0.775 189 Y N -1.820 118.785 120.300 0.509 0.000 2.546 189 Y HA 0.294 4.862 4.550 0.030 0.000 0.287 189 Y C 1.085 177.224 175.900 0.398 0.000 1.158 189 Y CA -0.357 58.033 58.100 0.484 0.000 1.307 189 Y CB -0.323 38.466 38.460 0.548 0.000 1.036 189 Y HN -0.113 nan 8.280 nan 0.000 0.532 190 L N 0.289 121.688 121.223 0.294 0.000 2.440 190 L HA 0.264 4.623 4.340 0.031 0.000 0.261 190 L C 0.862 177.684 176.870 -0.079 0.000 1.382 190 L CA 0.069 54.903 54.840 -0.011 0.000 0.871 190 L CB 0.215 42.109 42.059 -0.276 0.000 1.052 190 L HN 0.059 nan 8.230 nan 0.000 0.509 191 T N -2.172 112.413 114.554 0.053 0.000 3.067 191 T HA 0.013 4.381 4.350 0.031 0.000 0.261 191 T C 0.701 175.394 174.700 -0.013 0.000 1.110 191 T CA 0.585 62.724 62.100 0.065 0.000 1.113 191 T CB -0.123 68.831 68.868 0.143 0.000 0.917 191 T HN 0.541 nan 8.240 nan 0.000 0.499 192 Q N -0.043 119.741 119.800 -0.026 0.000 2.494 192 Q HA -0.227 4.132 4.340 0.031 0.000 0.272 192 Q C 0.615 176.605 176.000 -0.017 0.000 1.145 192 Q CA 1.021 56.800 55.803 -0.039 0.000 0.943 192 Q CB -1.888 26.801 28.738 -0.081 0.000 1.338 192 Q HN 0.686 nan 8.270 nan 0.000 0.492 193 E N 0.625 120.825 120.200 -0.001 0.000 2.085 193 E HA -0.206 4.163 4.350 0.031 0.000 0.194 193 E C 1.582 178.193 176.600 0.019 0.000 0.994 193 E CA 1.799 58.201 56.400 0.003 0.000 0.801 193 E CB 0.106 29.813 29.700 0.013 0.000 0.743 193 E HN 0.297 nan 8.360 nan 0.000 0.453 194 K N 0.308 120.723 120.400 0.026 0.000 2.001 194 K HA -0.101 4.237 4.320 0.031 0.000 0.208 194 K C 1.995 178.656 176.600 0.100 0.000 1.048 194 K CA 0.765 57.078 56.287 0.044 0.000 0.932 194 K CB -0.847 31.658 32.500 0.008 0.000 0.715 194 K HN 0.075 nan 8.250 nan 0.000 0.437 195 L N 0.890 122.166 121.223 0.087 0.000 2.093 195 L HA 0.031 4.389 4.340 0.031 0.000 0.208 195 L C 1.907 178.854 176.870 0.129 0.000 1.085 195 L CA 1.333 56.260 54.840 0.145 0.000 0.755 195 L CB -0.285 41.834 42.059 0.101 0.000 0.904 195 L HN 0.141 nan 8.230 nan 0.000 0.435 196 I N -0.872 119.729 120.570 0.052 0.000 2.202 196 I HA -0.288 3.901 4.170 0.031 0.000 0.242 196 I C 2.502 178.633 176.117 0.023 0.000 1.091 196 I CA 1.332 62.640 61.300 0.013 0.000 1.368 196 I CB -0.281 37.698 38.000 -0.036 0.000 1.058 196 I HN 0.369 nan 8.210 nan 0.000 0.410 197 Q N 0.607 120.435 119.800 0.046 0.000 2.084 197 Q HA -0.280 4.078 4.340 0.031 0.000 0.202 197 Q C 2.137 178.181 176.000 0.073 0.000 0.978 197 Q CA 1.912 57.741 55.803 0.043 0.000 0.844 197 Q CB -0.622 28.148 28.738 0.053 0.000 0.898 197 Q HN 0.549 nan 8.270 nan 0.000 0.426 198 Y N -0.218 120.105 120.300 0.037 0.000 2.097 198 Y HA -0.278 4.289 4.550 0.029 0.000 0.282 198 Y C 2.252 178.147 175.900 -0.008 0.000 1.152 198 Y CA 1.779 59.910 58.100 0.053 0.000 1.136 198 Y CB -0.782 37.777 38.460 0.164 0.000 0.975 198 Y HN 0.292 nan 8.280 nan 0.000 0.498 199 C N 0.587 119.843 119.300 -0.073 0.000 2.413 199 C HA -0.242 4.236 4.460 0.031 0.000 0.276 199 C C 2.653 177.528 174.990 -0.193 0.000 1.236 199 C CA 1.622 60.535 59.018 -0.175 0.000 1.735 199 C CB -1.233 26.479 27.740 -0.047 0.000 2.031 199 C HN 0.637 nan 8.230 nan 0.000 0.474 200 Q N 0.847 120.575 119.800 -0.119 0.000 2.124 200 Q HA -0.162 4.196 4.340 0.031 0.000 0.202 200 Q C 2.335 178.259 176.000 -0.126 0.000 0.977 200 Q CA 1.901 57.641 55.803 -0.105 0.000 0.850 200 Q CB -0.332 28.362 28.738 -0.073 0.000 0.901 200 Q HN 0.864 nan 8.270 nan 0.000 0.429 201 S N 0.232 115.841 115.700 -0.151 0.000 2.474 201 S HA -0.044 4.444 4.470 0.031 0.000 0.235 201 S C 1.473 175.962 174.600 -0.185 0.000 0.997 201 S CA 0.676 58.791 58.200 -0.142 0.000 0.949 201 S CB 0.138 63.269 63.200 -0.114 0.000 0.766 201 S HN 0.108 nan 8.310 nan 0.000 0.517 202 K N 0.616 120.856 120.400 -0.267 0.000 2.372 202 K HA 0.316 4.655 4.320 0.031 0.000 0.200 202 K C 1.212 177.712 176.600 -0.166 0.000 1.022 202 K CA 0.497 56.633 56.287 -0.252 0.000 1.125 202 K CB 0.032 32.297 32.500 -0.391 0.000 0.855 202 K HN 0.539 nan 8.250 nan 0.000 0.524 203 G N 2.036 110.755 108.800 -0.135 0.000 2.143 203 G HA2 -0.257 3.722 3.960 0.031 0.000 0.248 203 G HA3 -0.257 3.722 3.960 0.031 0.000 0.248 203 G C 0.087 174.935 174.900 -0.087 0.000 0.991 203 G CA -0.061 44.983 45.100 -0.093 0.000 0.689 203 G HN 0.305 nan 8.290 nan 0.000 0.522 204 I N 0.932 121.435 120.570 -0.112 0.000 2.352 204 I HA 0.338 4.526 4.170 0.031 0.000 0.290 204 I C 0.835 176.903 176.117 -0.083 0.000 1.036 204 I CA -0.879 60.361 61.300 -0.099 0.000 1.336 204 I CB 1.468 39.390 38.000 -0.128 0.000 1.407 204 I HN -0.126 nan 8.210 nan 0.000 0.497 205 V N 7.645 127.520 119.914 -0.064 0.000 2.583 205 V HA 0.187 4.325 4.120 0.031 0.000 0.287 205 V C 0.268 176.331 176.094 -0.052 0.000 1.051 205 V CA -0.476 61.788 62.300 -0.060 0.000 1.010 205 V CB 1.681 33.468 31.823 -0.059 0.000 0.988 205 V HN 0.381 nan 8.190 nan 0.000 0.478 206 V N 4.213 124.095 119.914 -0.053 0.000 2.427 206 V HA 0.385 4.523 4.120 0.031 0.000 0.286 206 V C 0.321 176.398 176.094 -0.029 0.000 1.034 206 V CA -0.303 61.971 62.300 -0.044 0.000 0.893 206 V CB 1.917 33.707 31.823 -0.055 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.432 118.987 114.554 0.001 0.000 2.771 207 T HA 0.609 4.977 4.350 0.031 0.000 0.281 207 T C 0.102 174.824 174.700 0.036 0.000 0.982 207 T CA -0.237 61.889 62.100 0.044 0.000 0.978 207 T CB 1.414 70.348 68.868 0.110 0.000 0.930 207 T HN 0.868 nan 8.240 nan 0.000 0.447 208 A N 3.900 126.737 122.820 0.028 0.000 2.269 208 A HA 0.628 4.966 4.320 0.031 0.000 0.302 208 A C -0.351 177.312 177.584 0.133 0.000 1.266 208 A CA -0.680 51.361 52.037 0.007 0.000 0.894 208 A CB -0.235 18.752 19.000 -0.021 0.000 1.147 208 A HN 0.819 nan 8.150 nan 0.000 0.537 209 Y N 0.866 121.227 120.300 0.102 0.000 2.458 209 Y HA 0.586 5.154 4.550 0.029 0.000 0.322 209 Y C 0.627 176.656 175.900 0.214 0.000 1.259 209 Y CA -1.444 56.750 58.100 0.157 0.000 1.302 209 Y CB 0.288 38.849 38.460 0.168 0.000 1.314 209 Y HN 0.743 nan 8.280 nan 0.000 0.509 210 S N 1.149 117.198 115.700 0.583 0.000 3.559 210 S HA -0.129 4.359 4.470 0.031 0.000 0.369 210 S C -1.749 173.070 174.600 0.364 0.000 0.987 210 S CA 0.688 59.170 58.200 0.470 0.000 1.187 210 S CB -1.313 62.243 63.200 0.593 0.000 0.914 210 S HN 0.846 nan 8.310 nan 0.000 0.480 211 P HA 0.001 nan 4.420 nan 0.000 0.226 211 P C 0.934 178.344 177.300 0.183 0.000 1.153 211 P CA 0.730 63.974 63.100 0.241 0.000 0.777 211 P CB 0.001 31.806 31.700 0.175 0.000 0.794 212 L N -1.688 119.619 121.223 0.139 0.000 2.607 212 L HA 0.360 4.718 4.340 0.031 0.000 0.228 212 L C 1.399 178.292 176.870 0.038 0.000 1.123 212 L CA 0.474 55.356 54.840 0.070 0.000 0.890 212 L CB -0.827 41.267 42.059 0.059 0.000 1.103 212 L HN 0.044 nan 8.230 nan 0.000 0.468 213 G N 0.135 108.966 108.800 0.052 0.000 2.147 213 G HA2 -0.341 3.638 3.960 0.031 0.000 0.244 213 G HA3 -0.341 3.638 3.960 0.031 0.000 0.244 213 G C 0.512 175.530 174.900 0.196 0.000 1.005 213 G CA 0.402 45.556 45.100 0.090 0.000 0.713 213 G HN 0.326 nan 8.290 nan 0.000 0.515 214 S N -0.435 115.348 115.700 0.138 0.000 3.405 214 S HA -0.149 4.339 4.470 0.031 0.000 0.373 214 S C 0.206 174.799 174.600 -0.011 0.000 0.939 214 S CA 1.039 59.274 58.200 0.057 0.000 1.295 214 S CB -0.247 63.033 63.200 0.134 0.000 0.919 214 S HN 0.643 nan 8.310 nan 0.000 0.535 215 P HA -0.107 nan 4.420 nan 0.000 0.219 215 P C 0.888 178.123 177.300 -0.109 0.000 1.146 215 P CA 1.585 64.666 63.100 -0.031 0.000 0.808 215 P CB -0.148 31.534 31.700 -0.029 0.000 0.779 216 D N -0.310 119.975 120.400 -0.192 0.000 2.328 216 D HA -0.059 4.600 4.640 0.031 0.000 0.221 216 D C 0.693 176.725 176.300 -0.447 0.000 1.072 216 D CA -0.268 53.565 54.000 -0.278 0.000 0.850 216 D CB -0.744 39.888 40.800 -0.280 0.000 0.922 216 D HN 0.236 nan 8.370 nan 0.000 0.516 217 R N 1.141 121.327 120.500 -0.523 0.000 2.523 217 R HA 0.030 4.388 4.340 0.031 0.000 0.281 217 R C -1.621 174.261 176.300 -0.698 0.000 0.969 217 R CA -0.607 54.994 56.100 -0.831 0.000 1.093 217 R CB -0.343 29.451 30.300 -0.844 0.000 0.917 217 R HN -0.097 nan 8.270 nan 0.000 0.408 218 P HA -0.105 nan 4.420 nan 0.000 0.226 218 P C 0.220 177.488 177.300 -0.053 0.000 1.153 218 P CA 1.013 63.959 63.100 -0.257 0.000 0.777 218 P CB -0.113 31.550 31.700 -0.062 0.000 0.794 219 W N -0.912 120.450 121.300 0.103 0.000 3.223 219 W HA 0.687 5.366 4.660 0.032 0.000 0.389 219 W C 0.030 176.622 176.519 0.122 0.000 1.118 219 W CA -1.187 56.220 57.345 0.105 0.000 1.902 219 W CB -1.238 28.293 29.460 0.118 0.000 1.094 219 W HN -0.144 nan 8.180 nan 0.000 0.666 220 A N 2.389 125.261 122.820 0.087 0.000 2.531 220 A HA 0.367 4.705 4.320 0.031 0.000 0.236 220 A C 0.387 178.072 177.584 0.168 0.000 1.062 220 A CA 0.141 52.268 52.037 0.151 0.000 0.760 220 A CB 0.311 19.336 19.000 0.043 0.000 0.995 220 A HN 0.315 nan 8.150 nan 0.000 0.501 221 K N 2.636 123.149 120.400 0.189 0.000 2.385 221 K HA 0.372 4.710 4.320 0.031 0.000 0.248 221 K C -2.034 174.615 176.600 0.082 0.000 0.955 221 K CA -1.872 54.494 56.287 0.132 0.000 0.816 221 K CB 2.014 34.605 32.500 0.152 0.000 1.250 221 K HN 0.375 nan 8.250 nan 0.000 0.434 222 P HA -0.268 nan 4.420 nan 0.000 0.216 222 P C 0.852 178.151 177.300 -0.002 0.000 1.157 222 P CA 1.683 64.794 63.100 0.018 0.000 0.880 222 P CB 0.218 31.927 31.700 0.015 0.000 0.791 223 E N -0.202 120.001 120.200 0.006 0.000 2.478 223 E HA -0.072 4.296 4.350 0.031 0.000 0.198 223 E C -0.074 176.486 176.600 -0.067 0.000 1.046 223 E CA 0.468 56.855 56.400 -0.022 0.000 0.870 223 E CB -0.804 28.896 29.700 0.001 0.000 0.818 223 E HN 0.236 nan 8.360 nan 0.000 0.527 224 D N 3.833 124.202 120.400 -0.051 0.000 2.399 224 D HA 0.148 4.806 4.640 0.031 0.000 0.241 224 D C -1.899 174.197 176.300 -0.341 0.000 1.133 224 D CA -1.429 52.470 54.000 -0.168 0.000 0.890 224 D CB 0.507 41.314 40.800 0.012 0.000 1.201 224 D HN 0.109 nan 8.370 nan 0.000 0.432 225 P HA 0.050 nan 4.420 nan 0.000 0.272 225 P C -0.664 176.425 177.300 -0.353 0.000 1.223 225 P CA -0.365 62.407 63.100 -0.547 0.000 0.784 225 P CB 0.734 31.880 31.700 -0.924 0.000 0.923 226 S N 1.854 117.496 115.700 -0.096 0.000 2.733 226 S HA 0.254 4.743 4.470 0.031 0.000 0.307 226 S C 1.151 175.770 174.600 0.032 0.000 1.127 226 S CA -0.767 57.416 58.200 -0.029 0.000 1.097 226 S CB -0.177 62.994 63.200 -0.049 0.000 1.003 226 S HN 0.313 nan 8.310 nan 0.000 0.477 227 L N 4.244 125.450 121.223 -0.028 0.000 2.012 227 L HA -0.111 4.247 4.340 0.031 0.000 0.210 227 L C 2.114 178.924 176.870 -0.100 0.000 1.073 227 L CA 1.524 56.247 54.840 -0.196 0.000 0.748 227 L CB -0.339 41.541 42.059 -0.297 0.000 0.891 227 L HN 0.667 nan 8.230 nan 0.000 0.431 228 L N -0.799 120.389 121.223 -0.058 0.000 2.275 228 L HA -0.161 4.197 4.340 0.031 0.000 0.215 228 L C 1.822 178.671 176.870 -0.034 0.000 1.119 228 L CA 0.981 55.798 54.840 -0.039 0.000 0.790 228 L CB -0.210 41.835 42.059 -0.024 0.000 0.919 228 L HN 0.311 nan 8.230 nan 0.000 0.443 229 E N -1.315 118.864 120.200 -0.034 0.000 2.498 229 E HA -0.009 4.360 4.350 0.031 0.000 0.203 229 E C 0.016 176.594 176.600 -0.038 0.000 1.013 229 E CA -0.258 56.123 56.400 -0.033 0.000 0.927 229 E CB 0.351 30.031 29.700 -0.033 0.000 1.012 229 E HN 0.200 nan 8.360 nan 0.000 0.482 230 D N 1.979 122.355 120.400 -0.040 0.000 2.358 230 D HA 0.005 4.663 4.640 0.031 0.000 0.258 230 D C -1.591 174.667 176.300 -0.070 0.000 1.223 230 D CA -2.059 51.908 54.000 -0.055 0.000 0.886 230 D CB 1.348 42.118 40.800 -0.050 0.000 1.120 230 D HN -0.078 nan 8.370 nan 0.000 0.482 231 P HA -0.091 nan 4.420 nan 0.000 0.220 231 P C 1.081 178.350 177.300 -0.052 0.000 1.148 231 P CA 0.921 63.989 63.100 -0.054 0.000 0.803 231 P CB 0.300 31.970 31.700 -0.051 0.000 0.782 232 R N -0.616 119.827 120.500 -0.096 0.000 2.115 232 R HA 0.032 4.390 4.340 0.031 0.000 0.230 232 R C 2.375 178.692 176.300 0.028 0.000 1.111 232 R CA 1.018 57.084 56.100 -0.056 0.000 0.976 232 R CB -0.713 29.460 30.300 -0.211 0.000 0.870 232 R HN 0.258 nan 8.270 nan 0.000 0.445 233 I N 0.837 121.403 120.570 -0.007 0.000 2.333 233 I HA -0.186 4.002 4.170 0.031 0.000 0.246 233 I C 1.857 177.986 176.117 0.019 0.000 1.106 233 I CA 1.162 62.484 61.300 0.036 0.000 1.411 233 I CB -0.203 37.791 38.000 -0.010 0.000 1.082 233 I HN 0.046 nan 8.210 nan 0.000 0.420 234 K N 1.375 121.772 120.400 -0.005 0.000 2.103 234 K HA -0.161 4.177 4.320 0.031 0.000 0.207 234 K C 2.255 178.861 176.600 0.009 0.000 1.048 234 K CA 1.616 57.901 56.287 -0.003 0.000 0.930 234 K CB -0.313 32.177 32.500 -0.016 0.000 0.716 234 K HN 0.326 nan 8.250 nan 0.000 0.444 235 A N 1.172 124.001 122.820 0.016 0.000 1.930 235 A HA -0.115 4.223 4.320 0.031 0.000 0.217 235 A C 2.113 179.724 177.584 0.044 0.000 1.175 235 A CA 1.188 53.238 52.037 0.022 0.000 0.627 235 A CB -0.504 18.509 19.000 0.023 0.000 0.815 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 I N -0.217 120.398 120.570 0.076 0.000 2.286 236 I HA -0.262 3.926 4.170 0.031 0.000 0.248 236 I C 2.948 179.171 176.117 0.178 0.000 1.115 236 I CA 0.944 62.326 61.300 0.136 0.000 1.392 236 I CB -0.292 37.792 38.000 0.141 0.000 1.065 236 I HN 0.351 nan 8.210 nan 0.000 0.418 237 A N 0.829 123.705 122.820 0.093 0.000 1.883 237 A HA -0.207 4.131 4.320 0.031 0.000 0.217 237 A C 2.559 180.159 177.584 0.025 0.000 1.186 237 A CA 1.982 54.050 52.037 0.051 0.000 0.624 237 A CB -0.928 18.075 19.000 0.004 0.000 0.822 237 A HN 0.426 nan 8.150 nan 0.000 0.444 238 A N -0.285 122.541 122.820 0.010 0.000 1.940 238 A HA -0.198 4.140 4.320 0.031 0.000 0.219 238 A C 2.128 179.695 177.584 -0.029 0.000 1.176 238 A CA 2.090 54.118 52.037 -0.014 0.000 0.631 238 A CB -0.485 18.507 19.000 -0.014 0.000 0.814 238 A HN 0.582 nan 8.150 nan 0.000 0.446 239 K N -1.253 119.128 120.400 -0.032 0.000 2.103 239 K HA -0.195 4.143 4.320 0.031 0.000 0.207 239 K C 1.473 177.948 176.600 -0.209 0.000 1.048 239 K CA 1.568 57.782 56.287 -0.122 0.000 0.930 239 K CB -0.229 32.177 32.500 -0.156 0.000 0.716 239 K HN 0.662 nan 8.250 nan 0.000 0.444 240 H N -0.383 118.657 119.070 -0.050 0.000 2.539 240 H HA 0.017 4.591 4.556 0.031 0.000 0.269 240 H C 0.257 175.482 175.328 -0.173 0.000 0.980 240 H CA 0.404 56.397 56.048 -0.092 0.000 1.152 240 H CB 0.253 29.951 29.762 -0.107 0.000 1.407 240 H HN 0.309 nan 8.280 nan 0.000 0.564 241 N N 1.450 120.118 118.700 -0.054 0.000 2.740 241 N HA -0.176 4.583 4.740 0.031 0.000 0.248 241 N C -0.873 174.549 175.510 -0.145 0.000 1.062 241 N CA 0.539 53.540 53.050 -0.081 0.000 0.704 241 N CB -0.625 37.824 38.487 -0.064 0.000 0.968 241 N HN 0.265 nan 8.380 nan 0.000 0.547 242 K N -0.774 119.515 120.400 -0.184 0.000 2.378 242 K HA 0.523 4.861 4.320 0.031 0.000 0.244 242 K C 0.420 176.937 176.600 -0.138 0.000 1.039 242 K CA -0.213 55.916 56.287 -0.262 0.000 0.863 242 K CB 0.970 33.108 32.500 -0.603 0.000 1.326 242 K HN 0.286 nan 8.250 nan 0.000 0.460 243 T N -2.172 112.320 114.554 -0.103 0.000 2.847 243 T HA 0.133 4.501 4.350 0.031 0.000 0.279 243 T C 1.275 175.959 174.700 -0.027 0.000 0.984 243 T CA -0.250 61.822 62.100 -0.046 0.000 0.988 243 T CB 0.706 69.563 68.868 -0.020 0.000 1.040 243 T HN 0.426 nan 8.240 nan 0.000 0.528 244 T N 1.145 115.692 114.554 -0.012 0.000 2.746 244 T HA -0.028 4.341 4.350 0.031 0.000 0.267 244 T C 2.399 177.107 174.700 0.013 0.000 1.039 244 T CA 1.348 63.447 62.100 -0.002 0.000 1.142 244 T CB -0.863 67.998 68.868 -0.011 0.000 0.866 244 T HN 0.791 nan 8.240 nan 0.000 0.444 245 A N 1.356 124.187 122.820 0.018 0.000 1.940 245 A HA -0.210 4.128 4.320 0.031 0.000 0.219 245 A C 2.269 179.889 177.584 0.060 0.000 1.176 245 A CA 1.691 53.751 52.037 0.038 0.000 0.631 245 A CB -0.657 18.368 19.000 0.041 0.000 0.814 245 A HN 0.552 nan 8.150 nan 0.000 0.446 246 Q N -0.793 119.043 119.800 0.060 0.000 2.079 246 Q HA -0.087 4.271 4.340 0.031 0.000 0.200 246 Q C 2.128 178.250 176.000 0.203 0.000 0.974 246 Q CA 1.527 57.395 55.803 0.109 0.000 0.840 246 Q CB -0.259 28.509 28.738 0.050 0.000 0.898 246 Q HN 0.495 nan 8.270 nan 0.000 0.430 247 V N 0.903 120.908 119.914 0.152 0.000 2.358 247 V HA -0.221 3.917 4.120 0.031 0.000 0.246 247 V C 2.059 178.227 176.094 0.124 0.000 1.047 247 V CA 1.384 63.787 62.300 0.172 0.000 1.035 247 V CB -0.342 31.534 31.823 0.088 0.000 0.658 247 V HN 0.354 nan 8.190 nan 0.000 0.452 248 L N -0.843 120.435 121.223 0.092 0.000 2.275 248 L HA -0.111 4.248 4.340 0.031 0.000 0.215 248 L C 2.150 179.107 176.870 0.146 0.000 1.119 248 L CA 1.353 56.263 54.840 0.117 0.000 0.790 248 L CB -0.337 41.767 42.059 0.074 0.000 0.919 248 L HN 0.305 nan 8.230 nan 0.000 0.443 249 I N -1.065 119.560 120.570 0.092 0.000 2.585 249 I HA -0.141 4.047 4.170 0.031 0.000 0.254 249 I C 2.644 178.734 176.117 -0.045 0.000 1.129 249 I CA 0.330 61.649 61.300 0.031 0.000 1.455 249 I CB -0.059 37.947 38.000 0.009 0.000 1.111 249 I HN 0.109 nan 8.210 nan 0.000 0.433 250 R N 1.192 121.658 120.500 -0.058 0.000 2.115 250 R HA -0.197 4.161 4.340 0.031 0.000 0.230 250 R C 2.133 178.373 176.300 -0.101 0.000 1.111 250 R CA 1.466 57.441 56.100 -0.208 0.000 0.976 250 R CB -0.829 29.238 30.300 -0.388 0.000 0.870 250 R HN 0.254 nan 8.270 nan 0.000 0.445 251 F N 2.447 122.319 119.950 -0.129 0.000 2.025 251 F HA -0.106 4.439 4.527 0.031 0.000 0.297 251 F C -0.985 174.758 175.800 -0.095 0.000 1.132 251 F CA 1.459 59.401 58.000 -0.097 0.000 1.191 251 F CB -1.192 37.780 39.000 -0.047 0.000 0.963 251 F HN 0.091 nan 8.300 nan 0.000 0.481 252 P HA -0.180 nan 4.420 nan 0.000 0.220 252 P C 1.940 179.091 177.300 -0.249 0.000 1.148 252 P CA 1.928 64.812 63.100 -0.359 0.000 0.803 252 P CB -0.391 31.195 31.700 -0.189 0.000 0.782 253 M N -0.520 118.959 119.600 -0.202 0.000 2.149 253 M HA -0.166 4.332 4.480 0.031 0.000 0.261 253 M C 2.239 178.424 176.300 -0.190 0.000 1.064 253 M CA 1.818 56.999 55.300 -0.199 0.000 1.102 253 M CB -0.836 31.603 32.600 -0.268 0.000 1.369 253 M HN -0.034 nan 8.290 nan 0.000 0.408 254 Q N -0.272 119.408 119.800 -0.200 0.000 2.472 254 Q HA -0.020 4.338 4.340 0.031 0.000 0.208 254 Q C 1.159 177.063 176.000 -0.159 0.000 0.958 254 Q CA 0.507 56.212 55.803 -0.165 0.000 0.932 254 Q CB 0.133 28.787 28.738 -0.141 0.000 1.007 254 Q HN 0.502 nan 8.270 nan 0.000 0.508 255 R N 0.275 120.649 120.500 -0.210 0.000 2.388 255 R HA 0.118 4.476 4.340 0.031 0.000 0.247 255 R C -0.273 175.937 176.300 -0.150 0.000 0.931 255 R CA 0.037 56.018 56.100 -0.199 0.000 1.082 255 R CB 0.002 30.124 30.300 -0.296 0.000 1.135 255 R HN 0.293 nan 8.270 nan 0.000 0.525 256 N N 0.323 118.945 118.700 -0.131 0.000 2.741 256 N HA -0.169 4.589 4.740 0.031 0.000 0.250 256 N C -0.960 174.489 175.510 -0.101 0.000 1.115 256 N CA 0.243 53.231 53.050 -0.103 0.000 0.724 256 N CB -1.087 37.349 38.487 -0.085 0.000 1.090 256 N HN 0.180 nan 8.380 nan 0.000 0.558 257 L N -0.135 121.016 121.223 -0.119 0.000 2.375 257 L HA 0.645 5.003 4.340 0.031 0.000 0.268 257 L C 0.737 177.564 176.870 -0.072 0.000 1.058 257 L CA -1.190 53.590 54.840 -0.100 0.000 0.803 257 L CB 1.089 43.074 42.059 -0.124 0.000 1.212 257 L HN -0.189 nan 8.230 nan 0.000 0.451 258 V N 1.943 121.836 119.914 -0.035 0.000 2.644 258 V HA 0.444 4.583 4.120 0.031 0.000 0.295 258 V C -0.097 176.019 176.094 0.037 0.000 1.053 258 V CA -0.457 61.852 62.300 0.015 0.000 0.987 258 V CB 2.109 33.964 31.823 0.054 0.000 1.006 258 V HN 0.480 nan 8.190 nan 0.000 0.472 259 V N 6.194 126.138 119.914 0.050 0.000 2.841 259 V HA 0.630 4.769 4.120 0.031 0.000 0.310 259 V C -0.613 175.524 176.094 0.071 0.000 1.090 259 V CA -0.556 61.777 62.300 0.054 0.000 0.930 259 V CB 2.060 33.890 31.823 0.013 0.000 1.014 259 V HN 0.802 nan 8.190 nan 0.000 0.425 260 I N 4.162 124.793 120.570 0.102 0.000 2.925 260 I HA 0.547 4.736 4.170 0.031 0.000 0.296 260 I C -2.615 173.582 176.117 0.134 0.000 1.413 260 I CA -1.789 59.564 61.300 0.088 0.000 0.932 260 I CB 1.310 39.356 38.000 0.078 0.000 1.873 260 I HN 0.366 nan 8.210 nan 0.000 0.619 261 P HA 0.015 nan 4.420 nan 0.000 0.268 261 P C -0.604 176.766 177.300 0.116 0.000 1.204 261 P CA 0.123 63.307 63.100 0.139 0.000 0.768 261 P CB 1.138 32.925 31.700 0.145 0.000 0.842 262 K N 2.070 122.517 120.400 0.078 0.000 2.130 262 K HA 0.493 4.832 4.320 0.031 0.000 0.268 262 K C -0.924 175.676 176.600 -0.000 0.000 0.983 262 K CA -0.395 55.908 56.287 0.026 0.000 0.893 262 K CB 1.043 33.541 32.500 -0.004 0.000 1.066 262 K HN 0.466 nan 8.250 nan 0.000 0.450 263 S N 1.963 117.646 115.700 -0.027 0.000 2.547 263 S HA 0.347 4.836 4.470 0.031 0.000 0.270 263 S C -0.287 174.277 174.600 -0.059 0.000 1.150 263 S CA -0.495 57.683 58.200 -0.037 0.000 0.850 263 S CB 1.186 64.382 63.200 -0.006 0.000 1.118 263 S HN 0.437 nan 8.310 nan 0.000 0.461 264 V N 0.673 120.553 119.914 -0.057 0.000 3.427 264 V HA 0.456 4.594 4.120 0.031 0.000 0.305 264 V C 0.272 176.341 176.094 -0.042 0.000 1.412 264 V CA -0.038 62.229 62.300 -0.055 0.000 1.086 264 V CB 0.048 31.838 31.823 -0.055 0.000 0.964 264 V HN 0.687 nan 8.190 nan 0.000 0.439 265 T N 3.598 118.132 114.554 -0.032 0.000 2.727 265 T HA 0.365 4.733 4.350 0.031 0.000 0.298 265 T C -1.704 172.991 174.700 -0.009 0.000 0.942 265 T CA -0.685 61.404 62.100 -0.019 0.000 0.997 265 T CB 1.598 70.459 68.868 -0.012 0.000 0.917 265 T HN 0.193 nan 8.240 nan 0.000 0.487 266 P HA -0.140 nan 4.420 nan 0.000 0.216 266 P C 1.233 178.547 177.300 0.024 0.000 1.153 266 P CA 1.079 64.179 63.100 -0.000 0.000 0.858 266 P CB 0.275 31.974 31.700 -0.002 0.000 0.789 267 E N -0.875 119.339 120.200 0.024 0.000 2.110 267 E HA -0.132 4.236 4.350 0.031 0.000 0.193 267 E C 2.050 178.683 176.600 0.055 0.000 0.988 267 E CA 1.084 57.506 56.400 0.037 0.000 0.804 267 E CB -0.549 29.166 29.700 0.025 0.000 0.745 267 E HN 0.247 nan 8.360 nan 0.000 0.458 268 R N 0.014 120.542 120.500 0.046 0.000 2.119 268 R HA 0.090 4.449 4.340 0.031 0.000 0.222 268 R C 2.318 178.683 176.300 0.108 0.000 1.088 268 R CA 0.775 56.913 56.100 0.064 0.000 0.984 268 R CB -0.276 30.048 30.300 0.040 0.000 0.884 268 R HN 0.177 nan 8.270 nan 0.000 0.447 269 I N 0.833 121.456 120.570 0.089 0.000 2.151 269 I HA -0.322 3.866 4.170 0.031 0.000 0.243 269 I C 2.581 178.878 176.117 0.300 0.000 1.080 269 I CA 1.546 62.923 61.300 0.129 0.000 1.339 269 I CB -0.402 37.587 38.000 -0.018 0.000 1.039 269 I HN 0.208 nan 8.210 nan 0.000 0.409 270 A N 0.181 123.125 122.820 0.208 0.000 1.898 270 A HA -0.254 4.085 4.320 0.031 0.000 0.216 270 A C 2.324 180.051 177.584 0.238 0.000 1.181 270 A CA 1.785 53.962 52.037 0.234 0.000 0.620 270 A CB -0.680 18.405 19.000 0.141 0.000 0.819 270 A HN 0.522 nan 8.150 nan 0.000 0.442 271 E N 0.157 120.458 120.200 0.170 0.000 2.070 271 E HA -0.276 4.092 4.350 0.031 0.000 0.197 271 E C 1.498 178.193 176.600 0.158 0.000 1.004 271 E CA 1.656 58.136 56.400 0.134 0.000 0.805 271 E CB -0.225 29.528 29.700 0.089 0.000 0.744 271 E HN 0.536 nan 8.360 nan 0.000 0.451 272 N N -0.295 118.525 118.700 0.199 0.000 2.381 272 N HA -0.129 4.629 4.740 0.031 0.000 0.182 272 N C 1.253 176.877 175.510 0.190 0.000 1.025 272 N CA 0.701 53.870 53.050 0.198 0.000 0.888 272 N CB -0.327 38.313 38.487 0.255 0.000 0.965 272 N HN 0.228 nan 8.380 nan 0.000 0.438 273 F N 1.217 121.217 119.950 0.083 0.000 2.615 273 F HA 0.149 4.694 4.527 0.030 0.000 0.297 273 F C 0.535 176.405 175.800 0.116 0.000 1.124 273 F CA 0.356 58.343 58.000 -0.022 0.000 1.451 273 F CB 0.268 39.193 39.000 -0.126 0.000 1.103 273 F HN -0.203 nan 8.300 nan 0.000 0.569 274 K N 0.992 121.483 120.400 0.153 0.000 2.751 274 K HA 0.185 4.524 4.320 0.031 0.000 0.252 274 K C 0.318 176.981 176.600 0.106 0.000 1.277 274 K CA 0.074 56.442 56.287 0.135 0.000 1.226 274 K CB 0.137 32.725 32.500 0.146 0.000 1.658 274 K HN 0.178 nan 8.250 nan 0.000 0.303 275 V N -2.921 116.971 119.914 -0.036 0.000 3.276 275 V HA 0.213 4.351 4.120 0.031 0.000 0.319 275 V C 0.476 176.308 176.094 -0.435 0.000 1.476 275 V CA -0.221 61.999 62.300 -0.133 0.000 1.097 275 V CB -0.624 31.002 31.823 -0.329 0.000 0.988 275 V HN 0.288 nan 8.190 nan 0.000 0.473 276 F N 2.358 122.222 119.950 -0.143 0.000 2.727 276 F HA 0.321 4.866 4.527 0.030 0.000 0.302 276 F C 1.524 177.277 175.800 -0.078 0.000 1.097 276 F CA 0.382 58.282 58.000 -0.165 0.000 1.330 276 F CB 0.475 39.355 39.000 -0.200 0.000 1.084 276 F HN 0.380 nan 8.300 nan 0.000 0.578 277 D N -0.122 120.371 120.400 0.154 0.000 2.501 277 D HA 0.100 4.759 4.640 0.031 0.000 0.226 277 D C -0.134 176.305 176.300 0.232 0.000 1.198 277 D CA -0.081 54.016 54.000 0.163 0.000 0.830 277 D CB -0.641 40.255 40.800 0.160 0.000 1.014 277 D HN 0.197 nan 8.370 nan 0.000 0.496 278 F N -0.480 119.460 119.950 -0.017 0.000 2.668 278 F HA 0.662 5.207 4.527 0.031 0.000 0.309 278 F C -1.616 174.149 175.800 -0.058 0.000 1.117 278 F CA -1.156 56.834 58.000 -0.017 0.000 0.951 278 F CB 1.245 40.239 39.000 -0.010 0.000 1.323 278 F HN -0.174 nan 8.300 nan 0.000 0.451 279 E N 3.247 123.385 120.200 -0.103 0.000 2.234 279 E HA 0.430 4.799 4.350 0.031 0.000 0.266 279 E C -1.445 175.065 176.600 -0.150 0.000 0.877 279 E CA -0.753 55.508 56.400 -0.232 0.000 0.758 279 E CB 2.583 32.236 29.700 -0.078 0.000 1.170 279 E HN 0.845 nan 8.360 nan 0.000 0.415 280 L N 2.310 123.381 121.223 -0.253 0.000 2.416 280 L HA 0.112 4.470 4.340 0.031 0.000 0.272 280 L C 1.044 177.921 176.870 0.012 0.000 1.161 280 L CA -0.283 54.483 54.840 -0.123 0.000 0.845 280 L CB 0.549 42.544 42.059 -0.106 0.000 1.119 280 L HN 0.669 nan 8.230 nan 0.000 0.464 281 S N 0.948 116.713 115.700 0.110 0.000 2.608 281 S HA 0.024 4.513 4.470 0.031 0.000 0.261 281 S C 1.222 175.850 174.600 0.048 0.000 1.314 281 S CA -0.109 58.140 58.200 0.081 0.000 0.992 281 S CB 1.454 64.713 63.200 0.099 0.000 0.935 281 S HN 0.667 nan 8.310 nan 0.000 0.564 282 S N -0.098 115.621 115.700 0.032 0.000 2.383 282 S HA -0.230 4.258 4.470 0.031 0.000 0.229 282 S C 1.956 176.571 174.600 0.025 0.000 1.030 282 S CA 1.802 60.016 58.200 0.023 0.000 1.002 282 S CB -0.754 62.454 63.200 0.014 0.000 0.829 282 S HN 0.813 nan 8.310 nan 0.000 0.467 283 Q N 0.130 119.947 119.800 0.028 0.000 2.079 283 Q HA -0.147 4.211 4.340 0.031 0.000 0.200 283 Q C 1.506 177.515 176.000 0.015 0.000 0.974 283 Q CA 1.825 57.639 55.803 0.019 0.000 0.840 283 Q CB -0.222 28.531 28.738 0.025 0.000 0.898 283 Q HN 0.526 nan 8.270 nan 0.000 0.430 284 D N 0.038 120.464 120.400 0.043 0.000 2.104 284 D HA -0.201 4.457 4.640 0.031 0.000 0.194 284 D C 1.935 178.228 176.300 -0.011 0.000 0.994 284 D CA 1.265 55.288 54.000 0.038 0.000 0.830 284 D CB -0.118 40.744 40.800 0.103 0.000 0.959 284 D HN 0.328 nan 8.370 nan 0.000 0.452 285 M N 0.442 120.066 119.600 0.040 0.000 2.067 285 M HA -0.105 4.393 4.480 0.031 0.000 0.260 285 M C 2.319 178.659 176.300 0.068 0.000 1.069 285 M CA 1.241 56.609 55.300 0.114 0.000 1.117 285 M CB -1.418 31.252 32.600 0.116 0.000 1.334 285 M HN -0.044 nan 8.290 nan 0.000 0.407 286 T N 0.566 115.129 114.554 0.015 0.000 2.788 286 T HA -0.111 4.257 4.350 0.031 0.000 0.268 286 T C 1.821 176.455 174.700 -0.108 0.000 1.044 286 T CA 1.868 63.957 62.100 -0.017 0.000 1.139 286 T CB -0.285 68.578 68.868 -0.010 0.000 0.867 286 T HN 0.422 nan 8.240 nan 0.000 0.454 287 T N 2.263 116.721 114.554 -0.159 0.000 2.737 287 T HA 0.055 4.424 4.350 0.031 0.000 0.265 287 T C 1.978 176.238 174.700 -0.733 0.000 1.038 287 T CA 0.849 62.762 62.100 -0.312 0.000 1.144 287 T CB -0.415 68.347 68.868 -0.176 0.000 0.866 287 T HN 0.247 nan 8.240 nan 0.000 0.434 288 L N 0.483 121.345 121.223 -0.602 0.000 2.046 288 L HA -0.042 4.316 4.340 0.031 0.000 0.208 288 L C 2.442 178.969 176.870 -0.570 0.000 1.077 288 L CA 1.095 55.444 54.840 -0.818 0.000 0.747 288 L CB -0.618 40.808 42.059 -1.055 0.000 0.896 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 L N -0.384 120.723 121.223 -0.193 0.000 2.127 289 L HA -0.204 4.154 4.340 0.031 0.000 0.211 289 L C 2.759 179.606 176.870 -0.038 0.000 1.089 289 L CA 1.398 56.263 54.840 0.042 0.000 0.757 289 L CB -0.647 41.475 42.059 0.106 0.000 0.899 289 L HN 0.417 nan 8.230 nan 0.000 0.434 290 S N -1.107 114.476 115.700 -0.194 0.000 2.507 290 S HA -0.168 4.320 4.470 0.031 0.000 0.235 290 S C 1.548 176.204 174.600 0.094 0.000 0.988 290 S CA 0.600 58.749 58.200 -0.085 0.000 0.944 290 S CB -0.455 62.672 63.200 -0.122 0.000 0.762 290 S HN 0.410 nan 8.310 nan 0.000 0.526 291 Y N 1.877 122.235 120.300 0.096 0.000 2.490 291 Y HA 0.393 4.962 4.550 0.030 0.000 0.281 291 Y C 0.919 176.965 175.900 0.243 0.000 1.174 291 Y CA -1.740 56.458 58.100 0.165 0.000 1.295 291 Y CB -1.567 37.006 38.460 0.189 0.000 1.062 291 Y HN 0.336 nan 8.280 nan 0.000 0.522 292 N N 2.335 121.220 118.700 0.308 0.000 2.356 292 N HA -0.066 4.692 4.740 0.031 0.000 0.252 292 N C 0.740 176.388 175.510 0.230 0.000 1.241 292 N CA 0.314 53.532 53.050 0.280 0.000 0.861 292 N CB 0.395 38.991 38.487 0.181 0.000 1.075 292 N HN 0.406 nan 8.380 nan 0.000 0.461 293 R N 1.416 122.063 120.500 0.246 0.000 2.569 293 R HA 0.271 4.629 4.340 0.031 0.000 0.422 293 R C -0.403 176.013 176.300 0.194 0.000 0.980 293 R CA -0.606 55.591 56.100 0.162 0.000 1.164 293 R CB -0.474 29.863 30.300 0.060 0.000 1.520 293 R HN 0.415 nan 8.270 nan 0.000 0.567 294 N N 0.817 119.637 118.700 0.199 0.000 2.721 294 N HA -0.217 4.541 4.740 0.031 0.000 0.249 294 N C -1.242 174.395 175.510 0.211 0.000 1.072 294 N CA 1.388 54.529 53.050 0.150 0.000 0.710 294 N CB -1.043 37.501 38.487 0.096 0.000 0.993 294 N HN 0.541 nan 8.380 nan 0.000 0.547 295 W N 1.813 123.200 121.300 0.146 0.000 2.332 295 W HA 0.312 4.992 4.660 0.033 0.000 0.306 295 W C 0.168 176.837 176.519 0.250 0.000 1.149 295 W CA -0.584 56.870 57.345 0.181 0.000 1.271 295 W CB 0.572 30.148 29.460 0.192 0.000 1.243 295 W HN -0.055 nan 8.180 nan 0.000 0.459 296 R N 5.356 125.535 120.500 -0.536 0.000 2.338 296 R HA 0.259 4.617 4.340 0.031 0.000 0.317 296 R C 0.678 176.503 176.300 -0.792 0.000 0.968 296 R CA -0.669 55.108 56.100 -0.538 0.000 0.849 296 R CB 1.867 31.979 30.300 -0.312 0.000 1.128 296 R HN 0.482 nan 8.270 nan 0.000 0.448 297 V N 1.343 120.936 119.914 -0.535 0.000 2.295 297 V HA -0.207 3.932 4.120 0.031 0.000 0.246 297 V C 0.834 177.191 176.094 0.439 0.000 1.049 297 V CA 1.445 63.721 62.300 -0.040 0.000 1.024 297 V CB 0.071 32.060 31.823 0.278 0.000 0.648 297 V HN 0.770 nan 8.190 nan 0.000 0.447 298 C N 1.444 120.986 119.300 0.402 0.000 2.206 298 C HA 0.797 5.275 4.460 0.031 0.000 0.324 298 C C 0.399 175.648 174.990 0.430 0.000 1.120 298 C CA -0.509 58.839 59.018 0.549 0.000 1.546 298 C CB -1.240 26.998 27.740 0.830 0.000 2.023 298 C HN 0.558 nan 8.230 nan 0.000 0.448 299 A N 3.659 126.585 122.820 0.177 0.000 2.594 299 A HA 0.899 5.238 4.320 0.031 0.000 0.295 299 A C -1.779 175.763 177.584 -0.070 0.000 1.071 299 A CA -0.431 51.741 52.037 0.226 0.000 0.685 299 A CB 1.292 20.406 19.000 0.191 0.000 1.285 299 A HN 0.676 nan 8.150 nan 0.000 0.405 300 L N 2.100 123.339 121.223 0.026 0.000 2.596 300 L HA 0.437 4.795 4.340 0.031 0.000 0.265 300 L C 0.199 176.964 176.870 -0.176 0.000 0.962 300 L CA -0.482 54.247 54.840 -0.186 0.000 0.891 300 L CB 1.597 43.522 42.059 -0.223 0.000 1.248 300 L HN 0.749 nan 8.230 nan 0.000 0.410 301 L N 2.923 124.029 121.223 -0.194 0.000 2.043 301 L HA -0.153 4.205 4.340 0.031 0.000 0.212 301 L C 2.358 179.097 176.870 -0.219 0.000 1.075 301 L CA 2.546 57.268 54.840 -0.196 0.000 0.752 301 L CB -0.396 41.578 42.059 -0.141 0.000 0.891 301 L HN 0.932 nan 8.230 nan 0.000 0.432 302 S N -2.861 112.723 115.700 -0.193 0.000 2.440 302 S HA -0.198 4.291 4.470 0.031 0.000 0.238 302 S C 1.804 176.296 174.600 -0.180 0.000 1.010 302 S CA 1.216 59.314 58.200 -0.170 0.000 0.972 302 S CB -1.219 61.884 63.200 -0.161 0.000 0.774 302 S HN 0.523 nan 8.310 nan 0.000 0.501 303 C N 2.047 121.222 119.300 -0.207 0.000 2.906 303 C HA 0.289 4.768 4.460 0.031 0.000 0.274 303 C C 2.758 177.503 174.990 -0.407 0.000 1.257 303 C CA 0.216 59.133 59.018 -0.168 0.000 1.695 303 C CB -1.068 26.691 27.740 0.031 0.000 1.958 303 C HN 0.847 nan 8.230 nan 0.000 0.619 304 T N -0.176 113.947 114.554 -0.718 0.000 3.035 304 T HA -0.112 4.256 4.350 0.031 0.000 0.268 304 T C 1.758 176.216 174.700 -0.403 0.000 1.109 304 T CA 1.548 63.025 62.100 -1.038 0.000 1.119 304 T CB -0.450 67.987 68.868 -0.718 0.000 0.900 304 T HN 0.587 nan 8.240 nan 0.000 0.503 305 S N 0.858 116.426 115.700 -0.220 0.000 2.380 305 S HA -0.222 4.267 4.470 0.031 0.000 0.229 305 S C 1.137 175.719 174.600 -0.030 0.000 1.043 305 S CA 0.790 58.926 58.200 -0.107 0.000 1.038 305 S CB -1.112 62.022 63.200 -0.110 0.000 0.872 305 S HN 0.748 nan 8.310 nan 0.000 0.456 306 H N 3.519 122.545 119.070 -0.074 0.000 2.732 306 H HA 0.166 4.737 4.556 0.026 0.000 0.351 306 H C 1.480 176.822 175.328 0.024 0.000 1.090 306 H CA 0.779 56.824 56.048 -0.004 0.000 1.431 306 H CB 1.025 30.817 29.762 0.051 0.000 1.447 306 H HN 0.497 nan 8.280 nan 0.000 0.582 307 K N 2.725 123.170 120.400 0.076 0.000 2.147 307 K HA -0.107 4.231 4.320 0.031 0.000 0.205 307 K C 0.177 176.870 176.600 0.155 0.000 1.049 307 K CA 1.783 58.118 56.287 0.080 0.000 0.936 307 K CB 0.273 32.766 32.500 -0.012 0.000 0.722 307 K HN 0.386 nan 8.250 nan 0.000 0.446 308 D N 0.078 120.631 120.400 0.255 0.000 2.342 308 D HA -0.024 4.634 4.640 0.031 0.000 0.221 308 D C -0.535 175.757 176.300 -0.013 0.000 1.101 308 D CA -0.170 53.877 54.000 0.078 0.000 0.837 308 D CB -0.301 40.522 40.800 0.038 0.000 0.938 308 D HN 0.211 nan 8.370 nan 0.000 0.508 309 Y N 3.287 123.561 120.300 -0.042 0.000 2.721 309 Y HA 0.017 4.583 4.550 0.027 0.000 0.329 309 Y C -1.204 174.575 175.900 -0.201 0.000 1.211 309 Y CA -1.145 56.866 58.100 -0.148 0.000 1.512 309 Y CB 0.991 39.400 38.460 -0.084 0.000 1.249 309 Y HN -0.070 nan 8.280 nan 0.000 0.549 310 P HA -0.013 nan 4.420 nan 0.000 0.235 310 P C -0.601 176.465 177.300 -0.391 0.000 1.177 310 P CA 0.821 63.540 63.100 -0.635 0.000 0.785 310 P CB 0.310 31.536 31.700 -0.790 0.000 0.885 311 F N 0.000 119.807 119.950 -0.238 0.000 2.286 311 F HA 0.000 4.549 4.527 0.036 0.000 0.279 311 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 311 F CB 0.000 39.002 39.000 0.003 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574