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 1sxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLN LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 c N 1.136 119.724 118.600 -0.020 0.000 2.466 2 c HA 0.714 5.284 4.570 0.001 0.000 0.379 2 c C 1.832 175.949 174.090 0.045 0.000 1.251 2 c CA 0.576 56.912 56.329 0.011 0.000 2.263 2 c CB 0.784 43.313 42.510 0.031 0.000 2.511 2 c HN 1.129 nan 8.230 nan 0.000 0.573 3 T N -2.129 112.457 114.554 0.053 0.000 3.041 3 T HA 0.188 4.539 4.350 0.001 0.000 0.276 3 T C 0.030 174.751 174.700 0.035 0.000 0.948 3 T CA -0.073 62.053 62.100 0.044 0.000 0.885 3 T CB 0.101 68.993 68.868 0.040 0.000 1.175 3 T HN 0.507 nan 8.240 nan 0.000 0.529 4 K N 2.931 123.346 120.400 0.025 0.000 2.206 4 K HA 0.470 4.790 4.320 0.001 0.000 0.264 4 K C -1.008 175.497 176.600 -0.157 0.000 0.967 4 K CA -0.665 55.589 56.287 -0.056 0.000 0.844 4 K CB 1.518 33.980 32.500 -0.064 0.000 1.099 4 K HN 0.099 nan 8.250 nan 0.000 0.441 5 N N 1.875 120.507 118.700 -0.113 0.000 2.602 5 N HA 0.162 4.903 4.740 0.001 0.000 0.238 5 N C -0.996 174.416 175.510 -0.164 0.000 1.084 5 N CA -0.235 52.740 53.050 -0.124 0.000 0.952 5 N CB 0.412 38.865 38.487 -0.057 0.000 1.244 5 N HN 0.588 nan 8.380 nan 0.000 0.512 6 A N 3.852 126.494 122.820 -0.296 0.000 2.425 6 A HA 0.373 4.694 4.320 0.001 0.000 0.249 6 A C 0.137 177.648 177.584 -0.122 0.000 1.084 6 A CA -0.358 51.544 52.037 -0.226 0.000 0.781 6 A CB 0.184 18.970 19.000 -0.357 0.000 1.019 6 A HN 0.597 nan 8.150 nan 0.000 0.490 7 I N 2.067 122.596 120.570 -0.069 0.000 2.315 7 I HA 0.344 4.514 4.170 0.001 0.000 0.291 7 I C 1.039 177.115 176.117 -0.069 0.000 1.006 7 I CA -0.312 60.954 61.300 -0.058 0.000 1.265 7 I CB 0.411 38.393 38.000 -0.029 0.000 1.387 7 I HN 0.735 nan 8.210 nan 0.000 0.475 8 A N 6.324 129.085 122.820 -0.098 0.000 2.425 8 A HA 0.081 4.402 4.320 0.001 0.000 0.242 8 A C 0.559 178.102 177.584 -0.069 0.000 1.077 8 A CA -0.230 51.722 52.037 -0.143 0.000 0.781 8 A CB 0.095 18.990 19.000 -0.176 0.000 1.020 8 A HN 0.792 nan 8.150 nan 0.000 0.494 9 Q N 0.920 120.675 119.800 -0.076 0.000 2.283 9 Q HA 0.046 4.387 4.340 0.001 0.000 0.301 9 Q C -0.316 175.732 176.000 0.080 0.000 1.063 9 Q CA 0.412 56.234 55.803 0.033 0.000 0.952 9 Q CB 0.207 28.983 28.738 0.063 0.000 1.166 9 Q HN 0.721 nan 8.270 nan 0.000 0.381 10 T N 3.484 118.084 114.554 0.077 0.000 2.867 10 T HA 0.216 4.566 4.350 0.001 0.000 0.297 10 T C 0.875 175.636 174.700 0.101 0.000 0.989 10 T CA 0.814 62.960 62.100 0.078 0.000 1.159 10 T CB 0.309 69.214 68.868 0.061 0.000 0.928 10 T HN 0.940 nan 8.240 nan 0.000 0.538 11 G N 3.129 111.992 108.800 0.105 0.000 2.160 11 G HA2 -0.267 3.693 3.960 0.001 0.000 0.251 11 G HA3 -0.267 3.693 3.960 0.001 0.000 0.251 11 G C 0.090 175.069 174.900 0.132 0.000 1.008 11 G CA -0.190 44.970 45.100 0.099 0.000 0.724 11 G HN 0.798 nan 8.290 nan 0.000 0.514 12 F N 1.337 121.301 119.950 0.023 0.000 2.623 12 F HA 0.297 4.825 4.527 0.001 0.000 0.386 12 F C 0.510 176.355 175.800 0.074 0.000 1.068 12 F CA -0.559 57.458 58.000 0.029 0.000 1.265 12 F CB 0.549 39.569 39.000 0.033 0.000 1.026 12 F HN 0.136 nan 8.300 nan 0.000 0.568 13 N N 6.354 124.707 118.700 -0.579 0.000 2.678 13 N HA 0.056 4.796 4.740 0.001 0.000 0.231 13 N C 0.797 175.847 175.510 -0.766 0.000 1.038 13 N CA -0.239 52.529 53.050 -0.469 0.000 0.932 13 N CB 0.635 39.005 38.487 -0.194 0.000 1.176 13 N HN 0.832 nan 8.380 nan 0.000 0.511 14 K N 1.859 121.881 120.400 -0.629 0.000 2.097 14 K HA -0.090 4.230 4.320 0.001 0.000 0.206 14 K C 0.221 176.911 176.600 0.151 0.000 1.049 14 K CA 1.104 57.277 56.287 -0.192 0.000 0.933 14 K CB 0.176 32.802 32.500 0.210 0.000 0.717 14 K HN 0.146 nan 8.250 nan 0.000 0.442 15 D N 1.291 121.723 120.400 0.053 0.000 2.178 15 D HA -0.058 4.582 4.640 0.001 0.000 0.202 15 D C 1.666 178.023 176.300 0.095 0.000 0.974 15 D CA 1.056 55.116 54.000 0.100 0.000 0.841 15 D CB 0.076 40.903 40.800 0.046 0.000 0.953 15 D HN 0.314 nan 8.370 nan 0.000 0.478 16 K N -0.565 119.861 120.400 0.044 0.000 2.103 16 K HA -0.121 4.200 4.320 0.001 0.000 0.204 16 K C 2.063 178.738 176.600 0.124 0.000 1.052 16 K CA 0.532 56.851 56.287 0.054 0.000 0.945 16 K CB -0.130 32.389 32.500 0.032 0.000 0.722 16 K HN 0.187 nan 8.250 nan 0.000 0.443 17 Y N 0.417 120.750 120.300 0.055 0.000 2.163 17 Y HA -0.119 4.432 4.550 0.002 0.000 0.288 17 Y C 0.679 176.621 175.900 0.069 0.000 1.136 17 Y CA 1.294 59.486 58.100 0.155 0.000 1.147 17 Y CB 0.105 38.635 38.460 0.117 0.000 0.987 17 Y HN -0.148 nan 8.280 nan 0.000 0.509 18 F N 2.161 122.289 119.950 0.296 0.000 2.752 18 F HA 0.153 4.680 4.527 0.000 0.000 0.332 18 F C 0.750 176.580 175.800 0.051 0.000 1.188 18 F CA -0.415 57.686 58.000 0.168 0.000 1.296 18 F CB -0.575 38.534 39.000 0.181 0.000 1.526 18 F HN 0.242 nan 8.300 nan 0.000 0.576 19 N N -0.176 118.576 118.700 0.088 0.000 2.230 19 N HA 0.174 4.915 4.740 0.001 0.000 0.202 19 N C 1.440 176.941 175.510 -0.016 0.000 1.119 19 N CA 0.564 53.629 53.050 0.024 0.000 0.851 19 N CB 0.465 38.931 38.487 -0.034 0.000 0.990 19 N HN 0.440 nan 8.380 nan 0.000 0.497 20 G N -0.415 108.380 108.800 -0.008 0.000 2.175 20 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 20 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 20 G C -0.359 174.483 174.900 -0.098 0.000 0.982 20 G CA 0.292 45.375 45.100 -0.029 0.000 0.641 20 G HN 0.605 nan 8.290 nan 0.000 0.527 21 D N -0.446 119.842 120.400 -0.187 0.000 2.478 21 D HA 0.612 5.253 4.640 0.001 0.000 0.263 21 D C 0.627 176.706 176.300 -0.370 0.000 1.153 21 D CA -0.369 53.463 54.000 -0.280 0.000 1.038 21 D CB 1.568 42.154 40.800 -0.357 0.000 1.120 21 D HN 0.190 nan 8.370 nan 0.000 0.564 22 V N 1.277 120.931 119.914 -0.432 0.000 2.539 22 V HA 0.350 4.471 4.120 0.001 0.000 0.292 22 V C -0.582 175.095 176.094 -0.694 0.000 1.045 22 V CA -0.428 61.578 62.300 -0.490 0.000 0.945 22 V CB 1.123 32.648 31.823 -0.497 0.000 0.993 22 V HN 0.457 nan 8.190 nan 0.000 0.464 23 W N 3.042 124.055 121.300 -0.478 0.000 2.632 23 W HA 0.631 5.292 4.660 0.002 0.000 0.328 23 W C -0.935 175.284 176.519 -0.501 0.000 1.044 23 W CA -0.545 56.573 57.345 -0.379 0.000 1.225 23 W CB 1.435 30.784 29.460 -0.186 0.000 1.396 23 W HN 0.448 nan 8.180 nan 0.000 0.499 24 Y N 1.774 122.163 120.300 0.147 0.000 2.342 24 Y HA 0.451 5.002 4.550 0.001 0.000 0.334 24 Y C 0.347 176.313 175.900 0.109 0.000 1.067 24 Y CA -1.212 56.876 58.100 -0.020 0.000 1.128 24 Y CB 0.788 39.143 38.460 -0.176 0.000 1.200 24 Y HN -0.034 nan 8.280 nan 0.000 0.464 25 V N 3.075 123.135 119.914 0.242 0.000 2.470 25 V HA 0.034 4.155 4.120 0.001 0.000 0.276 25 V C 0.865 177.133 176.094 0.291 0.000 1.040 25 V CA 0.561 63.012 62.300 0.252 0.000 1.008 25 V CB 0.659 32.606 31.823 0.207 0.000 0.990 25 V HN 1.082 nan 8.190 nan 0.000 0.477 26 T N 0.228 114.956 114.554 0.291 0.000 3.015 26 T HA 0.225 4.576 4.350 0.001 0.000 0.250 26 T C 0.148 175.025 174.700 0.296 0.000 1.057 26 T CA 0.065 62.328 62.100 0.271 0.000 1.066 26 T CB 0.149 69.155 68.868 0.230 0.000 0.959 26 T HN 0.642 nan 8.240 nan 0.000 0.488 27 D N 0.071 120.686 120.400 0.358 0.000 2.837 27 D HA 0.534 5.175 4.640 0.001 0.000 0.220 27 D C -1.601 175.012 176.300 0.522 0.000 1.236 27 D CA -0.838 53.379 54.000 0.363 0.000 0.838 27 D CB 1.622 42.652 40.800 0.383 0.000 1.647 27 D HN 0.466 nan 8.370 nan 0.000 0.486 28 Y N -0.026 120.440 120.300 0.277 0.000 2.588 28 Y HA 0.824 5.374 4.550 0.001 0.000 0.343 28 Y C -1.979 173.746 175.900 -0.292 0.000 1.065 28 Y CA -1.540 56.620 58.100 0.100 0.000 1.038 28 Y CB 1.238 39.718 38.460 0.034 0.000 1.297 28 Y HN 0.356 nan 8.280 nan 0.000 0.467 29 L N 4.398 125.391 121.223 -0.383 0.000 2.446 29 L HA 0.470 4.810 4.340 0.001 0.000 0.268 29 L C -1.645 175.142 176.870 -0.139 0.000 0.975 29 L CA -0.710 53.779 54.840 -0.585 0.000 0.848 29 L CB 1.362 42.616 42.059 -1.342 0.000 1.225 29 L HN 0.842 nan 8.230 nan 0.000 0.410 30 N N 5.729 124.403 118.700 -0.043 0.000 2.419 30 N HA 0.178 4.918 4.740 0.001 0.000 0.264 30 N C 0.548 176.034 175.510 -0.039 0.000 1.031 30 N CA -0.560 52.472 53.050 -0.030 0.000 0.951 30 N CB 1.783 40.265 38.487 -0.008 0.000 1.101 30 N HN 0.723 nan 8.380 nan 0.000 0.488 31 L N 0.334 121.546 121.223 -0.018 0.000 2.217 31 L HA 0.019 4.360 4.340 0.001 0.000 0.211 31 L C 0.750 177.611 176.870 -0.014 0.000 1.107 31 L CA 1.019 55.862 54.840 0.005 0.000 0.783 31 L CB -0.141 41.948 42.059 0.050 0.000 0.919 31 L HN 0.533 nan 8.230 nan 0.000 0.442 32 E N 0.983 121.165 120.200 -0.030 0.000 2.231 32 E HA 0.221 4.572 4.350 0.001 0.000 0.277 32 E C -2.189 174.392 176.600 -0.032 0.000 0.999 32 E CA -2.296 54.086 56.400 -0.030 0.000 0.827 32 E CB 1.070 30.745 29.700 -0.040 0.000 1.101 32 E HN -0.071 nan 8.360 nan 0.000 0.393 33 P HA -0.063 nan 4.420 nan 0.000 0.263 33 P C -0.712 176.573 177.300 -0.026 0.000 1.195 33 P CA 0.292 63.378 63.100 -0.024 0.000 0.762 33 P CB 0.373 32.061 31.700 -0.020 0.000 0.799 34 D N 1.151 121.538 120.400 -0.022 0.000 3.012 34 D HA -0.170 4.471 4.640 0.001 0.000 0.222 34 D C 0.656 176.934 176.300 -0.036 0.000 1.167 34 D CA 0.925 54.912 54.000 -0.022 0.000 0.854 34 D CB -1.739 39.049 40.800 -0.019 0.000 1.107 34 D HN 0.383 nan 8.370 nan 0.000 0.421 35 D N -0.215 120.156 120.400 -0.048 0.000 2.178 35 D HA -0.041 4.599 4.640 0.001 0.000 0.201 35 D C 1.120 177.359 176.300 -0.101 0.000 0.980 35 D CA 1.560 55.515 54.000 -0.075 0.000 0.842 35 D CB 0.433 41.181 40.800 -0.087 0.000 0.948 35 D HN 0.481 nan 8.370 nan 0.000 0.472 36 V N -3.414 116.443 119.914 -0.096 0.000 3.114 36 V HA 0.628 4.748 4.120 0.001 0.000 0.308 36 V C -2.773 173.281 176.094 -0.066 0.000 1.168 36 V CA -2.021 60.183 62.300 -0.161 0.000 1.015 36 V CB 1.568 33.210 31.823 -0.302 0.000 1.050 36 V HN -0.294 nan 8.190 nan 0.000 0.433 37 P HA 0.364 nan 4.420 nan 0.000 0.270 37 P C 0.057 177.446 177.300 0.149 0.000 1.223 37 P CA -0.255 62.886 63.100 0.068 0.000 0.785 37 P CB 0.568 32.359 31.700 0.153 0.000 0.923 38 K N 0.333 120.817 120.400 0.140 0.000 2.486 38 K HA 0.028 4.349 4.320 0.001 0.000 0.194 38 K C 0.159 176.886 176.600 0.211 0.000 1.033 38 K CA 0.648 57.035 56.287 0.165 0.000 1.004 38 K CB 0.106 32.647 32.500 0.069 0.000 0.798 38 K HN 0.326 nan 8.250 nan 0.000 0.495 39 R N -0.112 120.512 120.500 0.207 0.000 2.439 39 R HA 0.365 4.705 4.340 0.001 0.000 0.310 39 R C -1.520 174.925 176.300 0.242 0.000 0.955 39 R CA -0.607 55.608 56.100 0.192 0.000 0.853 39 R CB 1.217 31.568 30.300 0.086 0.000 1.171 39 R HN -0.059 nan 8.270 nan 0.000 0.449 40 Y N 0.576 120.933 120.300 0.094 0.000 2.624 40 Y HA 0.495 5.046 4.550 0.002 0.000 0.334 40 Y C -1.265 174.657 175.900 0.035 0.000 1.155 40 Y CA -0.656 57.431 58.100 -0.021 0.000 1.046 40 Y CB 1.779 40.130 38.460 -0.182 0.000 1.316 40 Y HN 0.627 nan 8.280 nan 0.000 0.457 41 c N 2.492 120.980 118.600 -0.187 0.000 2.797 41 c HA 1.012 5.583 4.570 0.001 0.000 0.306 41 c C -0.752 173.375 174.090 0.061 0.000 1.207 41 c CA -0.636 55.748 56.329 0.091 0.000 1.507 41 c CB 0.957 43.554 42.510 0.145 0.000 2.028 41 c HN 0.895 nan 8.230 nan 0.000 0.475 42 A N 1.254 124.205 122.820 0.218 0.000 2.594 42 A HA 1.031 5.351 4.320 0.001 0.000 0.295 42 A C -1.085 176.607 177.584 0.180 0.000 1.071 42 A CA 0.140 52.203 52.037 0.043 0.000 0.685 42 A CB 1.383 20.242 19.000 -0.236 0.000 1.285 42 A HN 2.110 nan 8.150 nan 0.000 0.405 43 A N 0.256 123.157 122.820 0.136 0.000 2.599 43 A HA 0.909 5.229 4.320 0.001 0.000 0.290 43 A C -1.277 176.329 177.584 0.037 0.000 1.101 43 A CA -0.019 52.045 52.037 0.045 0.000 0.674 43 A CB 0.989 19.944 19.000 -0.075 0.000 1.277 43 A HN 2.366 nan 8.150 nan 0.000 0.419 44 L N -2.409 118.808 121.223 -0.009 0.000 2.469 44 L HA 1.030 5.371 4.340 0.001 0.000 0.256 44 L C -0.388 176.485 176.870 0.005 0.000 1.006 44 L CA -0.893 53.973 54.840 0.043 0.000 0.832 44 L CB 1.852 43.952 42.059 0.069 0.000 1.421 44 L HN 1.361 nan 8.230 nan 0.000 0.410 45 A N 1.108 123.946 122.820 0.029 0.000 2.337 45 A HA 1.000 5.321 4.320 0.001 0.000 0.331 45 A C -0.491 177.127 177.584 0.057 0.000 1.137 45 A CA -0.126 51.909 52.037 -0.002 0.000 0.807 45 A CB 1.605 20.595 19.000 -0.017 0.000 1.250 45 A HN 1.440 nan 8.150 nan 0.000 0.468 46 A N 0.627 123.476 122.820 0.048 0.000 2.408 46 A HA 0.881 5.201 4.320 0.001 0.000 0.295 46 A C -0.123 177.589 177.584 0.214 0.000 1.040 46 A CA 0.136 52.265 52.037 0.153 0.000 0.707 46 A CB 1.277 20.264 19.000 -0.022 0.000 1.235 46 A HN 2.379 nan 8.150 nan 0.000 0.418 47 G N -0.112 108.884 108.800 0.327 0.000 2.506 47 G HA2 0.566 4.527 3.960 0.001 0.000 0.292 47 G HA3 0.566 4.527 3.960 0.001 0.000 0.292 47 G C -1.031 173.956 174.900 0.145 0.000 1.425 47 G CA -0.360 44.879 45.100 0.233 0.000 0.788 47 G HN 0.702 nan 8.290 nan 0.000 0.490 48 T N 0.624 115.227 114.554 0.082 0.000 2.799 48 T HA 0.658 5.008 4.350 0.001 0.000 0.286 48 T C 0.113 174.824 174.700 0.018 0.000 0.973 48 T CA 0.335 62.444 62.100 0.015 0.000 1.035 48 T CB 1.326 70.194 68.868 0.001 0.000 0.932 48 T HN 1.221 nan 8.240 nan 0.000 0.469 49 A N 2.588 125.413 122.820 0.008 0.000 2.311 49 A HA 0.666 4.987 4.320 0.001 0.000 0.306 49 A C 0.641 178.227 177.584 0.002 0.000 1.189 49 A CA -0.682 51.360 52.037 0.008 0.000 0.791 49 A CB 0.757 19.765 19.000 0.013 0.000 1.172 49 A HN 0.970 nan 8.150 nan 0.000 0.481 50 S N 1.771 117.472 115.700 0.001 0.000 3.559 50 S HA -0.085 4.385 4.470 0.001 0.000 0.369 50 S C 1.528 176.125 174.600 -0.004 0.000 0.987 50 S CA 1.789 59.989 58.200 -0.001 0.000 1.187 50 S CB -1.315 61.885 63.200 0.000 0.000 0.914 50 S HN 2.951 nan 8.310 nan 0.000 0.480 51 G N -0.134 108.662 108.800 -0.006 0.000 2.205 51 G HA2 -0.271 3.690 3.960 0.001 0.000 0.261 51 G HA3 -0.271 3.690 3.960 0.001 0.000 0.261 51 G C -0.175 174.712 174.900 -0.021 0.000 0.980 51 G CA 0.646 45.740 45.100 -0.011 0.000 0.632 51 G HN 0.704 nan 8.290 nan 0.000 0.533 52 K N 0.088 120.474 120.400 -0.023 0.000 2.185 52 K HA 0.617 4.937 4.320 0.001 0.000 0.269 52 K C -0.239 176.326 176.600 -0.059 0.000 0.987 52 K CA -1.139 55.128 56.287 -0.034 0.000 0.865 52 K CB 2.256 34.745 32.500 -0.018 0.000 1.090 52 K HN 0.199 nan 8.250 nan 0.000 0.450 53 L N 3.634 124.793 121.223 -0.108 0.000 2.361 53 L HA 0.161 4.501 4.340 0.001 0.000 0.278 53 L C -0.412 176.374 176.870 -0.138 0.000 1.113 53 L CA 0.695 55.409 54.840 -0.211 0.000 0.849 53 L CB 0.145 41.982 42.059 -0.370 0.000 1.155 53 L HN 0.320 nan 8.230 nan 0.000 0.452 54 K N 4.686 125.054 120.400 -0.054 0.000 2.385 54 K HA 0.585 4.906 4.320 0.001 0.000 0.248 54 K C -1.094 175.580 176.600 0.124 0.000 0.955 54 K CA -0.697 55.611 56.287 0.035 0.000 0.816 54 K CB 2.223 34.753 32.500 0.050 0.000 1.250 54 K HN 0.554 nan 8.250 nan 0.000 0.434 55 E N 0.331 120.607 120.200 0.126 0.000 2.317 55 E HA 0.612 4.963 4.350 0.001 0.000 0.270 55 E C -1.324 175.368 176.600 0.153 0.000 0.885 55 E CA -1.019 55.466 56.400 0.142 0.000 0.760 55 E CB 2.479 32.245 29.700 0.110 0.000 1.227 55 E HN 0.617 nan 8.360 nan 0.000 0.434 56 A N 3.229 126.134 122.820 0.141 0.000 2.331 56 A HA 0.689 5.010 4.320 0.001 0.000 0.320 56 A C -0.908 176.787 177.584 0.186 0.000 1.138 56 A CA -0.564 51.579 52.037 0.177 0.000 0.790 56 A CB 0.509 19.601 19.000 0.154 0.000 1.206 56 A HN 0.502 nan 8.150 nan 0.000 0.470 57 L N 1.377 122.739 121.223 0.231 0.000 2.330 57 L HA 0.629 4.969 4.340 0.001 0.000 0.271 57 L C -0.876 176.147 176.870 0.255 0.000 1.013 57 L CA -0.893 54.058 54.840 0.185 0.000 0.816 57 L CB 1.803 43.943 42.059 0.135 0.000 1.287 57 L HN 0.782 nan 8.230 nan 0.000 0.435 58 Y N 0.514 120.777 120.300 -0.061 0.000 2.421 58 Y HA 0.521 5.072 4.550 0.001 0.000 0.339 58 Y C -1.200 174.504 175.900 -0.326 0.000 0.996 58 Y CA -0.682 57.233 58.100 -0.308 0.000 1.046 58 Y CB 1.343 39.633 38.460 -0.283 0.000 1.226 58 Y HN 0.508 nan 8.280 nan 0.000 0.445 59 H N 4.932 123.309 119.070 -1.155 0.000 2.538 59 H HA 0.496 5.052 4.556 0.001 0.000 0.353 59 H C -1.925 172.629 175.328 -1.290 0.000 1.109 59 H CA -0.692 54.715 56.048 -1.069 0.000 1.192 59 H CB 1.740 30.679 29.762 -1.372 0.000 1.555 59 H HN 0.625 nan 8.280 nan 0.000 0.518 60 Y N 1.896 121.541 120.300 -1.091 0.000 2.401 60 Y HA 0.200 4.751 4.550 0.001 0.000 0.330 60 Y C -1.471 173.790 175.900 -1.064 0.000 1.071 60 Y CA -1.010 56.544 58.100 -0.910 0.000 1.049 60 Y CB 1.512 39.547 38.460 -0.709 0.000 1.239 60 Y HN 0.631 nan 8.280 nan 0.000 0.437 61 D N 8.447 128.095 120.400 -1.253 0.000 2.339 61 D HA 0.243 4.884 4.640 0.001 0.000 0.241 61 D C -1.950 173.714 176.300 -1.059 0.000 1.183 61 D CA -2.161 51.223 54.000 -1.026 0.000 0.859 61 D CB 2.058 42.591 40.800 -0.444 0.000 1.067 61 D HN 0.391 nan 8.370 nan 0.000 0.484 62 P HA -0.064 nan 4.420 nan 0.000 0.233 62 P C 0.813 177.957 177.300 -0.260 0.000 1.167 62 P CA 0.479 63.316 63.100 -0.438 0.000 0.770 62 P CB 0.722 32.362 31.700 -0.101 0.000 0.837 63 K N -0.239 120.022 120.400 -0.232 0.000 2.141 63 K HA 0.041 4.362 4.320 0.001 0.000 0.202 63 K C 2.134 178.654 176.600 -0.134 0.000 1.045 63 K CA 1.847 58.058 56.287 -0.126 0.000 0.971 63 K CB -1.201 31.256 32.500 -0.070 0.000 0.795 63 K HN 0.231 nan 8.250 nan 0.000 0.459 64 T N -1.155 113.295 114.554 -0.172 0.000 3.043 64 T HA -0.009 4.342 4.350 0.001 0.000 0.263 64 T C 0.782 175.392 174.700 -0.149 0.000 1.094 64 T CA 0.387 62.412 62.100 -0.125 0.000 1.127 64 T CB 0.061 68.876 68.868 -0.088 0.000 0.905 64 T HN 0.272 nan 8.240 nan 0.000 0.490 65 Q N 0.083 119.698 119.800 -0.307 0.000 2.374 65 Q HA -0.175 4.166 4.340 0.001 0.000 0.218 65 Q C -0.499 175.392 176.000 -0.182 0.000 0.691 65 Q CA 0.847 56.472 55.803 -0.296 0.000 1.340 65 Q CB -2.189 26.546 28.738 -0.005 0.000 1.498 65 Q HN 0.687 nan 8.270 nan 0.000 0.739 66 D N 0.864 121.154 120.400 -0.184 0.000 2.493 66 D HA 0.121 4.762 4.640 0.001 0.000 0.240 66 D C -0.565 175.712 176.300 -0.038 0.000 1.142 66 D CA 1.180 55.159 54.000 -0.035 0.000 0.872 66 D CB 0.660 41.479 40.800 0.032 0.000 1.173 66 D HN 0.040 nan 8.370 nan 0.000 0.467 67 T N 3.918 118.544 114.554 0.121 0.000 2.916 67 T HA 0.621 4.972 4.350 0.001 0.000 0.298 67 T C -0.944 173.866 174.700 0.184 0.000 1.031 67 T CA -0.672 61.459 62.100 0.053 0.000 0.993 67 T CB 0.593 69.578 68.868 0.195 0.000 1.045 67 T HN 0.337 nan 8.240 nan 0.000 0.454 68 F N -0.016 119.876 119.950 -0.097 0.000 2.678 68 F HA 0.771 5.299 4.527 0.001 0.000 0.308 68 F C -2.024 173.753 175.800 -0.039 0.000 1.118 68 F CA -1.672 56.330 58.000 0.003 0.000 0.959 68 F CB 0.867 39.864 39.000 -0.006 0.000 1.305 68 F HN 0.449 nan 8.300 nan 0.000 0.443 69 Y N 0.257 120.746 120.300 0.314 0.000 2.509 69 Y HA 0.650 5.201 4.550 0.001 0.000 0.341 69 Y C -0.799 175.271 175.900 0.285 0.000 1.038 69 Y CA -0.496 57.769 58.100 0.276 0.000 1.089 69 Y CB 2.171 40.775 38.460 0.239 0.000 1.241 69 Y HN 0.667 nan 8.280 nan 0.000 0.468 70 D N 0.142 120.801 120.400 0.430 0.000 2.645 70 D HA 0.676 5.316 4.640 0.001 0.000 0.228 70 D C -1.565 174.921 176.300 0.310 0.000 1.148 70 D CA -0.482 53.729 54.000 0.353 0.000 0.860 70 D CB 2.556 43.541 40.800 0.307 0.000 1.548 70 D HN 0.137 nan 8.370 nan 0.000 0.460 71 V N 1.121 121.204 119.914 0.282 0.000 2.656 71 V HA 0.741 4.861 4.120 0.001 0.000 0.307 71 V C -0.733 175.508 176.094 0.245 0.000 1.051 71 V CA -0.459 61.977 62.300 0.227 0.000 0.893 71 V CB 1.919 33.839 31.823 0.161 0.000 0.999 71 V HN 0.667 nan 8.190 nan 0.000 0.426 72 S N 2.595 118.428 115.700 0.220 0.000 2.569 72 S HA 0.581 5.051 4.470 0.001 0.000 0.280 72 S C -1.092 173.565 174.600 0.095 0.000 1.111 72 S CA -0.987 57.323 58.200 0.183 0.000 0.887 72 S CB 2.042 65.379 63.200 0.227 0.000 1.095 72 S HN 0.778 nan 8.310 nan 0.000 0.476 73 E N 1.172 121.403 120.200 0.051 0.000 2.200 73 E HA 0.441 4.792 4.350 0.001 0.000 0.283 73 E C -1.195 175.394 176.600 -0.018 0.000 1.015 73 E CA -0.619 55.785 56.400 0.008 0.000 0.819 73 E CB 0.602 30.304 29.700 0.003 0.000 1.081 73 E HN 0.190 nan 8.360 nan 0.000 0.397 74 L N 3.541 124.731 121.223 -0.055 0.000 2.292 74 L HA 0.172 4.512 4.340 0.001 0.000 0.284 74 L C -0.066 176.803 176.870 -0.001 0.000 1.065 74 L CA -0.282 54.525 54.840 -0.055 0.000 0.806 74 L CB 0.902 42.856 42.059 -0.176 0.000 1.175 74 L HN 0.418 nan 8.230 nan 0.000 0.431 75 Q N 2.244 122.080 119.800 0.061 0.000 2.222 75 Q HA 0.478 4.818 4.340 0.001 0.000 0.252 75 Q C -0.753 175.358 176.000 0.186 0.000 0.926 75 Q CA -0.719 55.130 55.803 0.077 0.000 0.899 75 Q CB 2.131 30.881 28.738 0.019 0.000 1.250 75 Q HN 0.304 nan 8.270 nan 0.000 0.441 76 V N 3.362 123.367 119.914 0.152 0.000 2.461 76 V HA 0.059 4.180 4.120 0.001 0.000 0.275 76 V C 1.074 177.166 176.094 -0.004 0.000 1.047 76 V CA -0.163 62.213 62.300 0.126 0.000 0.955 76 V CB 0.933 32.828 31.823 0.121 0.000 0.988 76 V HN 0.676 nan 8.190 nan 0.000 0.471 77 E N 2.653 122.796 120.200 -0.094 0.000 2.127 77 E HA 0.118 4.469 4.350 0.001 0.000 0.191 77 E C 0.723 177.264 176.600 -0.098 0.000 0.964 77 E CA 0.849 57.197 56.400 -0.088 0.000 0.832 77 E CB 0.479 30.129 29.700 -0.082 0.000 0.790 77 E HN 0.832 nan 8.360 nan 0.000 0.465 78 S N -0.667 114.935 115.700 -0.163 0.000 2.643 78 S HA 0.309 4.779 4.470 0.001 0.000 0.266 78 S C -0.976 173.529 174.600 -0.159 0.000 1.130 78 S CA -1.030 57.101 58.200 -0.115 0.000 0.817 78 S CB 0.948 64.096 63.200 -0.087 0.000 1.107 78 S HN 0.033 nan 8.310 nan 0.000 0.471 79 L N 2.229 123.425 121.223 -0.046 0.000 2.534 79 L HA 0.528 4.869 4.340 0.001 0.000 0.271 79 L C 1.387 178.237 176.870 -0.033 0.000 1.178 79 L CA 2.339 57.212 54.840 0.055 0.000 0.907 79 L CB -0.467 41.682 42.059 0.149 0.000 1.164 79 L HN 1.733 nan 8.230 nan 0.000 0.482 80 G N 3.131 111.899 108.800 -0.054 0.000 2.159 80 G HA2 -0.312 3.649 3.960 0.001 0.000 0.256 80 G HA3 -0.312 3.649 3.960 0.001 0.000 0.256 80 G C 0.321 174.908 174.900 -0.522 0.000 0.977 80 G CA 0.429 45.265 45.100 -0.439 0.000 0.652 80 G HN 0.745 nan 8.290 nan 0.000 0.531 81 K N -0.245 119.660 120.400 -0.825 0.000 2.541 81 K HA 0.687 5.007 4.320 0.001 0.000 0.250 81 K C -1.161 174.982 176.600 -0.762 0.000 0.950 81 K CA -0.879 55.084 56.287 -0.540 0.000 0.805 81 K CB 1.171 33.507 32.500 -0.273 0.000 1.166 81 K HN 0.138 nan 8.250 nan 0.000 0.430 82 Y N 0.131 120.520 120.300 0.147 0.000 2.581 82 Y HA 0.414 4.965 4.550 0.002 0.000 0.345 82 Y C -0.259 175.710 175.900 0.115 0.000 1.036 82 Y CA -0.929 57.250 58.100 0.131 0.000 1.042 82 Y CB 2.666 41.236 38.460 0.184 0.000 1.289 82 Y HN 0.330 nan 8.280 nan 0.000 0.471 83 T N 1.838 116.511 114.554 0.198 0.000 2.812 83 T HA 0.763 5.113 4.350 0.001 0.000 0.282 83 T C -0.893 173.811 174.700 0.007 0.000 0.990 83 T CA -0.719 61.442 62.100 0.100 0.000 0.960 83 T CB 1.057 69.927 68.868 0.004 0.000 0.948 83 T HN 0.727 nan 8.240 nan 0.000 0.438 84 A N 3.722 126.467 122.820 -0.125 0.000 2.310 84 A HA 0.643 4.963 4.320 0.001 0.000 0.304 84 A C -0.300 177.262 177.584 -0.037 0.000 1.231 84 A CA -0.905 50.979 52.037 -0.256 0.000 0.799 84 A CB 0.244 18.736 19.000 -0.847 0.000 1.162 84 A HN 0.837 nan 8.150 nan 0.000 0.486 85 N N 1.776 120.496 118.700 0.033 0.000 2.422 85 N HA 0.538 5.279 4.740 0.001 0.000 0.264 85 N C -0.543 175.025 175.510 0.096 0.000 1.063 85 N CA -0.047 53.027 53.050 0.041 0.000 0.959 85 N CB 0.649 39.118 38.487 -0.030 0.000 1.087 85 N HN 0.622 nan 8.380 nan 0.000 0.483 86 F N 0.219 120.272 119.950 0.172 0.000 2.432 86 F HA 0.602 5.130 4.527 0.000 0.000 0.329 86 F C 0.041 175.929 175.800 0.147 0.000 1.076 86 F CA -1.254 56.868 58.000 0.204 0.000 1.018 86 F CB 0.929 40.118 39.000 0.315 0.000 1.201 86 F HN 0.204 nan 8.300 nan 0.000 0.489 87 K N 1.699 122.306 120.400 0.345 0.000 2.345 87 K HA 0.425 4.746 4.320 0.001 0.000 0.255 87 K C -1.356 175.429 176.600 0.308 0.000 0.934 87 K CA -1.044 55.388 56.287 0.242 0.000 0.801 87 K CB 2.443 35.026 32.500 0.138 0.000 1.137 87 K HN 0.789 nan 8.250 nan 0.000 0.424 88 K N 2.682 123.249 120.400 0.279 0.000 2.276 88 K HA 0.200 4.521 4.320 0.001 0.000 0.283 88 K C -0.414 176.310 176.600 0.206 0.000 1.044 88 K CA -0.598 55.843 56.287 0.256 0.000 0.944 88 K CB 0.872 33.486 32.500 0.190 0.000 1.012 88 K HN 0.629 nan 8.250 nan 0.000 0.472 89 V N 0.385 120.442 119.914 0.238 0.000 3.078 89 V HA 0.433 4.554 4.120 0.001 0.000 0.311 89 V C -0.682 175.535 176.094 0.206 0.000 1.138 89 V CA -1.142 61.266 62.300 0.181 0.000 1.007 89 V CB 1.617 33.527 31.823 0.144 0.000 1.045 89 V HN 0.944 nan 8.190 nan 0.000 0.432 90 D N 1.468 121.945 120.400 0.128 0.000 2.414 90 D HA 0.158 4.799 4.640 0.001 0.000 0.259 90 D C 1.040 177.303 176.300 -0.063 0.000 1.269 90 D CA 0.038 54.104 54.000 0.111 0.000 1.028 90 D CB 0.610 41.457 40.800 0.078 0.000 1.093 90 D HN 0.850 nan 8.370 nan 0.000 0.545 91 K N -0.856 119.423 120.400 -0.202 0.000 2.362 91 K HA -0.066 4.254 4.320 0.001 0.000 0.200 91 K C 0.586 176.982 176.600 -0.339 0.000 1.046 91 K CA 0.787 56.695 56.287 -0.631 0.000 0.952 91 K CB -0.260 31.957 32.500 -0.470 0.000 0.753 91 K HN 0.141 nan 8.250 nan 0.000 0.466 92 N N 0.440 119.045 118.700 -0.158 0.000 2.336 92 N HA 0.058 4.799 4.740 0.001 0.000 0.189 92 N C 0.658 176.133 175.510 -0.058 0.000 1.113 92 N CA 0.904 53.898 53.050 -0.094 0.000 0.858 92 N CB 1.077 39.533 38.487 -0.052 0.000 0.970 92 N HN 0.562 nan 8.380 nan 0.000 0.471 93 G N 0.669 109.438 108.800 -0.052 0.000 2.157 93 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 93 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 93 G C -0.161 174.753 174.900 0.023 0.000 0.979 93 G CA -0.426 44.672 45.100 -0.003 0.000 0.650 93 G HN 0.283 nan 8.290 nan 0.000 0.529 94 N N 0.515 119.228 118.700 0.021 0.000 2.497 94 N HA 0.327 5.067 4.740 0.001 0.000 0.268 94 N C 0.534 176.076 175.510 0.054 0.000 1.171 94 N CA 0.012 53.082 53.050 0.033 0.000 0.948 94 N CB 1.822 40.325 38.487 0.028 0.000 1.069 94 N HN 0.103 nan 8.380 nan 0.000 0.460 95 V N 3.288 123.234 119.914 0.053 0.000 2.521 95 V HA 0.016 4.137 4.120 0.001 0.000 0.286 95 V C 1.452 177.584 176.094 0.065 0.000 1.034 95 V CA 0.318 62.657 62.300 0.065 0.000 1.045 95 V CB 0.769 32.624 31.823 0.053 0.000 0.974 95 V HN 0.651 nan 8.190 nan 0.000 0.480 96 K N 3.229 123.679 120.400 0.082 0.000 2.262 96 K HA 0.288 4.608 4.320 0.001 0.000 0.200 96 K C -0.306 176.332 176.600 0.063 0.000 1.058 96 K CA 0.478 56.810 56.287 0.074 0.000 0.974 96 K CB 0.791 33.347 32.500 0.094 0.000 0.910 96 K HN 0.481 nan 8.250 nan 0.000 0.484 97 V N 1.700 121.660 119.914 0.076 0.000 2.524 97 V HA 0.395 4.515 4.120 0.001 0.000 0.297 97 V C -0.574 175.555 176.094 0.058 0.000 1.035 97 V CA -1.224 61.111 62.300 0.059 0.000 0.867 97 V CB 1.327 33.189 31.823 0.064 0.000 1.004 97 V HN 0.237 nan 8.190 nan 0.000 0.426 98 A N 4.223 127.061 122.820 0.031 0.000 2.366 98 A HA 0.602 4.923 4.320 0.001 0.000 0.249 98 A C 0.325 177.902 177.584 -0.011 0.000 1.084 98 A CA -0.218 51.831 52.037 0.019 0.000 0.794 98 A CB 0.414 19.419 19.000 0.009 0.000 1.034 98 A HN 0.808 nan 8.150 nan 0.000 0.491 99 V N 1.093 120.996 119.914 -0.018 0.000 2.720 99 V HA 0.298 4.419 4.120 0.001 0.000 0.307 99 V C 0.903 176.950 176.094 -0.079 0.000 1.071 99 V CA 1.311 63.569 62.300 -0.070 0.000 1.199 99 V CB 0.563 32.363 31.823 -0.039 0.000 0.900 99 V HN 1.046 nan 8.190 nan 0.000 0.494 100 T N 3.673 118.151 114.554 -0.126 0.000 2.923 100 T HA 0.653 5.003 4.350 0.001 0.000 0.311 100 T C -0.361 174.287 174.700 -0.087 0.000 1.183 100 T CA 0.036 62.083 62.100 -0.087 0.000 1.020 100 T CB 1.443 70.268 68.868 -0.072 0.000 1.165 100 T HN 1.131 nan 8.240 nan 0.000 0.482 101 A N 1.389 124.179 122.820 -0.049 0.000 2.511 101 A HA 0.543 4.864 4.320 0.001 0.000 0.242 101 A C 1.601 179.191 177.584 0.010 0.000 1.069 101 A CA 0.823 52.844 52.037 -0.026 0.000 0.763 101 A CB -0.944 18.040 19.000 -0.027 0.000 1.001 101 A HN 2.181 nan 8.150 nan 0.000 0.498 102 G N 1.727 110.580 108.800 0.088 0.000 2.217 102 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 102 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 102 G C 0.102 175.079 174.900 0.128 0.000 0.990 102 G CA 0.297 45.490 45.100 0.155 0.000 0.627 102 G HN 0.819 nan 8.290 nan 0.000 0.522 103 N N 0.924 119.611 118.700 -0.022 0.000 2.589 103 N HA 0.613 5.353 4.740 0.001 0.000 0.232 103 N C -0.578 174.758 175.510 -0.290 0.000 1.015 103 N CA -0.119 52.758 53.050 -0.288 0.000 0.931 103 N CB 0.363 38.413 38.487 -0.728 0.000 1.150 103 N HN 0.737 nan 8.380 nan 0.000 0.512 104 Y N -0.066 120.324 120.300 0.150 0.000 2.609 104 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 104 Y C -1.616 174.647 175.900 0.605 0.000 1.129 104 Y CA -1.677 56.597 58.100 0.291 0.000 1.040 104 Y CB 0.686 39.183 38.460 0.062 0.000 1.310 104 Y HN 0.265 nan 8.280 nan 0.000 0.460 105 Y N -0.395 120.209 120.300 0.507 0.000 2.462 105 Y HA 0.798 5.348 4.550 0.001 0.000 0.346 105 Y C -0.283 175.893 175.900 0.460 0.000 0.976 105 Y CA -1.011 57.294 58.100 0.343 0.000 1.044 105 Y CB 1.471 40.066 38.460 0.225 0.000 1.230 105 Y HN 0.887 nan 8.280 nan 0.000 0.455 106 T N 0.108 114.968 114.554 0.511 0.000 2.899 106 T HA 0.607 4.958 4.350 0.001 0.000 0.284 106 T C -1.253 173.779 174.700 0.554 0.000 1.004 106 T CA -0.364 61.997 62.100 0.435 0.000 1.043 106 T CB 1.244 70.337 68.868 0.375 0.000 1.013 106 T HN 0.699 nan 8.240 nan 0.000 0.518 107 F N 0.821 120.956 119.950 0.308 0.000 2.653 107 F HA 0.474 5.001 4.527 0.001 0.000 0.327 107 F C -0.886 175.055 175.800 0.236 0.000 1.195 107 F CA -0.372 57.826 58.000 0.330 0.000 0.993 107 F CB 1.880 41.147 39.000 0.444 0.000 1.259 107 F HN 0.783 nan 8.300 nan 0.000 0.478 108 T N 5.561 119.998 114.554 -0.195 0.000 2.812 108 T HA 0.473 4.823 4.350 0.001 0.000 0.282 108 T C -0.953 173.479 174.700 -0.447 0.000 0.990 108 T CA -0.570 61.399 62.100 -0.219 0.000 0.960 108 T CB 1.724 70.523 68.868 -0.116 0.000 0.948 108 T HN 0.265 nan 8.240 nan 0.000 0.438 109 V N 5.494 125.102 119.914 -0.510 0.000 2.353 109 V HA 0.182 4.303 4.120 0.001 0.000 0.264 109 V C 1.031 176.873 176.094 -0.420 0.000 1.049 109 V CA -0.141 61.780 62.300 -0.631 0.000 0.896 109 V CB 0.477 31.659 31.823 -1.069 0.000 1.025 109 V HN 0.961 nan 8.190 nan 0.000 0.475 110 M N 4.007 123.482 119.600 -0.209 0.000 2.388 110 M HA 0.147 4.628 4.480 0.001 0.000 0.265 110 M C 0.158 176.485 176.300 0.044 0.000 1.088 110 M CA 1.363 56.627 55.300 -0.060 0.000 1.134 110 M CB 0.269 32.891 32.600 0.037 0.000 1.384 110 M HN 0.641 nan 8.290 nan 0.000 0.447 111 Y N -0.379 119.866 120.300 -0.093 0.000 2.480 111 Y HA 0.617 5.168 4.550 0.001 0.000 0.329 111 Y C -1.947 173.954 175.900 0.000 0.000 1.127 111 Y CA -1.386 56.700 58.100 -0.023 0.000 1.037 111 Y CB 1.210 39.655 38.460 -0.024 0.000 1.320 111 Y HN -0.087 nan 8.280 nan 0.000 0.446 112 A N 4.374 126.630 122.820 -0.940 0.000 2.574 112 A HA 0.714 5.035 4.320 0.001 0.000 0.297 112 A C -1.765 175.474 177.584 -0.575 0.000 1.062 112 A CA -0.195 51.524 52.037 -0.529 0.000 0.686 112 A CB 1.510 20.541 19.000 0.051 0.000 1.285 112 A HN 0.848 nan 8.150 nan 0.000 0.403 113 D N -0.720 119.590 120.400 -0.150 0.000 2.904 113 D HA 0.351 4.991 4.640 0.001 0.000 0.290 113 D C -0.148 176.273 176.300 0.201 0.000 1.180 113 D CA -0.230 53.791 54.000 0.035 0.000 1.065 113 D CB 0.105 40.963 40.800 0.098 0.000 1.386 113 D HN 0.213 nan 8.370 nan 0.000 0.599 114 D N -0.946 119.541 120.400 0.145 0.000 2.264 114 D HA -0.071 4.569 4.640 0.001 0.000 0.208 114 D C 1.208 177.570 176.300 0.103 0.000 0.966 114 D CA 1.634 55.700 54.000 0.110 0.000 0.864 114 D CB 0.172 40.998 40.800 0.043 0.000 0.933 114 D HN 0.396 nan 8.370 nan 0.000 0.499 115 S N -0.852 114.962 115.700 0.190 0.000 2.549 115 S HA 0.105 4.576 4.470 0.001 0.000 0.225 115 S C 0.720 175.562 174.600 0.405 0.000 1.039 115 S CA -0.337 57.970 58.200 0.178 0.000 0.942 115 S CB 0.656 63.927 63.200 0.120 0.000 0.881 115 S HN 0.125 nan 8.310 nan 0.000 0.503 116 S N 0.145 116.154 115.700 0.514 0.000 2.618 116 S HA 0.927 5.398 4.470 0.001 0.000 0.277 116 S C -0.805 173.969 174.600 0.289 0.000 1.138 116 S CA -0.400 58.076 58.200 0.459 0.000 0.844 116 S CB 1.540 64.924 63.200 0.307 0.000 1.127 116 S HN 1.293 nan 8.310 nan 0.000 0.474 117 A N 0.282 123.167 122.820 0.109 0.000 2.608 117 A HA 0.785 5.106 4.320 0.001 0.000 0.292 117 A C -2.106 175.511 177.584 0.055 0.000 1.066 117 A CA -0.691 51.331 52.037 -0.024 0.000 0.676 117 A CB 1.412 20.144 19.000 -0.447 0.000 1.277 117 A HN 1.516 nan 8.150 nan 0.000 0.413 118 L N 1.713 122.985 121.223 0.083 0.000 2.381 118 L HA 0.869 5.209 4.340 0.001 0.000 0.274 118 L C -0.961 175.900 176.870 -0.015 0.000 0.988 118 L CA -0.498 54.392 54.840 0.082 0.000 0.824 118 L CB 1.280 43.411 42.059 0.120 0.000 1.263 118 L HN 0.877 nan 8.230 nan 0.000 0.410 119 I N 1.402 121.954 120.570 -0.030 0.000 2.892 119 I HA 0.615 4.785 4.170 0.001 0.000 0.306 119 I C -1.041 175.046 176.117 -0.051 0.000 1.078 119 I CA -0.328 60.835 61.300 -0.228 0.000 1.032 119 I CB 1.884 39.535 38.000 -0.583 0.000 1.229 119 I HN 0.690 nan 8.210 nan 0.000 0.435 120 H N 2.021 120.926 119.070 -0.275 0.000 2.524 120 H HA 0.676 5.233 4.556 0.001 0.000 0.353 120 H C -1.581 173.577 175.328 -0.283 0.000 1.136 120 H CA -0.358 55.505 56.048 -0.308 0.000 1.193 120 H CB 2.003 31.583 29.762 -0.302 0.000 1.558 120 H HN 0.884 nan 8.280 nan 0.000 0.515 121 T N 3.562 117.658 114.554 -0.764 0.000 2.912 121 T HA 0.328 4.679 4.350 0.001 0.000 0.299 121 T C -1.339 173.053 174.700 -0.513 0.000 1.052 121 T CA -0.513 61.378 62.100 -0.348 0.000 0.996 121 T CB 0.424 69.288 68.868 -0.006 0.000 1.070 121 T HN 0.671 nan 8.240 nan 0.000 0.465 122 c N 6.772 125.304 118.600 -0.114 0.000 2.281 122 c HA 0.785 5.356 4.570 0.001 0.000 0.323 122 c C -0.322 173.727 174.090 -0.067 0.000 1.270 122 c CA -0.895 55.370 56.329 -0.106 0.000 1.559 122 c CB -1.042 41.518 42.510 0.084 0.000 2.239 122 c HN 0.910 nan 8.230 nan 0.000 0.488 123 L N 7.697 128.803 121.223 -0.195 0.000 2.292 123 L HA 0.565 4.905 4.340 0.001 0.000 0.284 123 L C -0.330 176.318 176.870 -0.371 0.000 1.065 123 L CA 0.562 55.316 54.840 -0.144 0.000 0.806 123 L CB 0.414 42.385 42.059 -0.146 0.000 1.175 123 L HN 0.668 nan 8.230 nan 0.000 0.431 124 H N 5.445 124.402 119.070 -0.188 0.000 2.505 124 H HA 0.387 4.943 4.556 0.000 0.000 0.338 124 H C -0.938 174.369 175.328 -0.036 0.000 1.057 124 H CA -0.748 55.160 56.048 -0.233 0.000 1.202 124 H CB 1.749 31.137 29.762 -0.623 0.000 1.466 124 H HN 0.515 nan 8.280 nan 0.000 0.499 125 K N 2.826 123.289 120.400 0.106 0.000 2.790 125 K HA 0.307 4.628 4.320 0.001 0.000 0.253 125 K C 0.482 177.125 176.600 0.072 0.000 1.082 125 K CA 0.130 56.507 56.287 0.151 0.000 1.067 125 K CB 0.722 33.328 32.500 0.177 0.000 1.284 125 K HN 0.938 nan 8.250 nan 0.000 0.529 126 G N 3.810 112.648 108.800 0.063 0.000 2.622 126 G HA2 -0.421 3.540 3.960 0.001 0.000 0.307 126 G HA3 -0.421 3.540 3.960 0.001 0.000 0.307 126 G C 0.008 174.928 174.900 0.035 0.000 1.226 126 G CA 0.739 45.862 45.100 0.039 0.000 0.997 126 G HN 0.813 nan 8.290 nan 0.000 0.551 127 N N 0.948 119.659 118.700 0.018 0.000 2.389 127 N HA 0.237 4.978 4.740 0.001 0.000 0.260 127 N C 0.211 175.721 175.510 0.000 0.000 1.191 127 N CA 0.012 53.071 53.050 0.014 0.000 0.885 127 N CB 0.484 38.977 38.487 0.011 0.000 1.162 127 N HN 0.683 nan 8.380 nan 0.000 0.512 128 K N 0.316 120.712 120.400 -0.007 0.000 2.355 128 K HA 0.042 4.362 4.320 0.001 0.000 0.270 128 K C -0.737 175.844 176.600 -0.032 0.000 1.003 128 K CA -0.125 56.145 56.287 -0.028 0.000 0.957 128 K CB 0.745 33.218 32.500 -0.045 0.000 0.939 128 K HN 0.175 nan 8.250 nan 0.000 0.482 129 D N 3.335 123.710 120.400 -0.042 0.000 2.477 129 D HA 0.238 4.879 4.640 0.001 0.000 0.239 129 D C -0.732 175.524 176.300 -0.073 0.000 1.102 129 D CA -0.295 53.676 54.000 -0.047 0.000 0.901 129 D CB 0.145 40.928 40.800 -0.028 0.000 1.026 129 D HN 0.284 nan 8.370 nan 0.000 0.515 130 L N 1.924 123.080 121.223 -0.111 0.000 2.332 130 L HA 0.826 5.167 4.340 0.001 0.000 0.269 130 L C 1.060 177.845 176.870 -0.142 0.000 1.016 130 L CA -1.031 53.730 54.840 -0.131 0.000 0.809 130 L CB 1.942 43.906 42.059 -0.159 0.000 1.280 130 L HN 0.389 nan 8.230 nan 0.000 0.447 131 G N -0.369 108.353 108.800 -0.130 0.000 2.788 131 G HA2 0.415 4.375 3.960 0.001 0.000 0.293 131 G HA3 0.415 4.375 3.960 0.001 0.000 0.293 131 G C -1.419 173.392 174.900 -0.149 0.000 1.305 131 G CA -0.591 44.443 45.100 -0.110 0.000 1.005 131 G HN 0.578 nan 8.290 nan 0.000 0.496 132 D N -0.705 119.623 120.400 -0.121 0.000 2.472 132 D HA 0.327 4.968 4.640 0.001 0.000 0.237 132 D C -0.121 175.997 176.300 -0.303 0.000 1.141 132 D CA 0.598 54.464 54.000 -0.223 0.000 0.875 132 D CB 1.464 42.226 40.800 -0.063 0.000 1.192 132 D HN 0.276 nan 8.370 nan 0.000 0.450 133 L N 2.576 123.501 121.223 -0.497 0.000 2.409 133 L HA 0.444 4.784 4.340 0.001 0.000 0.272 133 L C -1.656 174.950 176.870 -0.439 0.000 0.980 133 L CA -0.710 53.926 54.840 -0.340 0.000 0.826 133 L CB 0.826 42.740 42.059 -0.242 0.000 1.268 133 L HN 0.359 nan 8.230 nan 0.000 0.407 134 Y N 3.469 123.713 120.300 -0.094 0.000 2.420 134 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 134 Y C 0.234 176.220 175.900 0.144 0.000 1.094 134 Y CA -0.527 57.595 58.100 0.038 0.000 1.126 134 Y CB 2.139 40.684 38.460 0.142 0.000 1.217 134 Y HN 0.638 nan 8.280 nan 0.000 0.462 135 A N 1.831 124.869 122.820 0.365 0.000 2.427 135 A HA 0.695 5.016 4.320 0.001 0.000 0.298 135 A C -1.623 176.161 177.584 0.333 0.000 1.036 135 A CA -0.706 51.546 52.037 0.360 0.000 0.701 135 A CB 0.897 20.020 19.000 0.204 0.000 1.250 135 A HN 0.500 nan 8.150 nan 0.000 0.412 136 V N 3.576 123.715 119.914 0.376 0.000 2.498 136 V HA 0.387 4.508 4.120 0.001 0.000 0.279 136 V C -0.011 176.216 176.094 0.222 0.000 1.048 136 V CA 0.033 62.473 62.300 0.232 0.000 0.967 136 V CB 0.830 32.775 31.823 0.204 0.000 0.988 136 V HN 0.719 nan 8.190 nan 0.000 0.473 137 L N 4.809 126.131 121.223 0.165 0.000 2.330 137 L HA 0.687 5.028 4.340 0.001 0.000 0.271 137 L C -0.085 176.993 176.870 0.347 0.000 1.013 137 L CA -0.543 54.432 54.840 0.225 0.000 0.816 137 L CB 1.838 43.925 42.059 0.047 0.000 1.287 137 L HN 0.588 nan 8.230 nan 0.000 0.435 138 N N 0.265 119.248 118.700 0.471 0.000 2.329 138 N HA 0.313 5.054 4.740 0.001 0.000 0.282 138 N C 0.057 175.827 175.510 0.432 0.000 1.198 138 N CA -0.632 52.697 53.050 0.465 0.000 0.790 138 N CB 2.557 41.211 38.487 0.278 0.000 1.579 138 N HN 0.509 nan 8.380 nan 0.000 0.475 139 R N 0.415 121.023 120.500 0.181 0.000 2.189 139 R HA 0.025 4.365 4.340 0.001 0.000 0.218 139 R C 0.196 176.592 176.300 0.160 0.000 1.074 139 R CA 0.597 56.664 56.100 -0.055 0.000 0.991 139 R CB -0.788 29.368 30.300 -0.239 0.000 0.883 139 R HN 0.473 nan 8.270 nan 0.000 0.457 140 N N 1.477 120.272 118.700 0.159 0.000 2.417 140 N HA 0.018 4.759 4.740 0.001 0.000 0.274 140 N C 0.689 176.199 175.510 -0.000 0.000 0.987 140 N CA -0.117 52.973 53.050 0.066 0.000 0.912 140 N CB 1.515 40.021 38.487 0.031 0.000 1.177 140 N HN 0.048 nan 8.380 nan 0.000 0.490 141 K N 1.908 122.101 120.400 -0.343 0.000 2.280 141 K HA -0.046 4.275 4.320 0.001 0.000 0.202 141 K C -0.212 176.302 176.600 -0.145 0.000 1.047 141 K CA 1.224 57.189 56.287 -0.536 0.000 0.942 141 K CB 0.309 32.170 32.500 -1.065 0.000 0.739 141 K HN 0.340 nan 8.250 nan 0.000 0.457 142 D N 0.924 121.275 120.400 -0.081 0.000 2.369 142 D HA 0.125 4.766 4.640 0.001 0.000 0.211 142 D C -0.171 176.144 176.300 0.024 0.000 1.077 142 D CA 0.078 54.070 54.000 -0.012 0.000 0.842 142 D CB 0.648 41.437 40.800 -0.019 0.000 0.947 142 D HN 0.342 nan 8.370 nan 0.000 0.509 143 A N 1.208 124.052 122.820 0.039 0.000 2.492 143 A HA 0.484 4.804 4.320 0.001 0.000 0.254 143 A C 0.680 178.307 177.584 0.071 0.000 1.091 143 A CA -0.264 51.806 52.037 0.055 0.000 0.768 143 A CB 0.252 19.294 19.000 0.071 0.000 1.028 143 A HN 0.158 nan 8.150 nan 0.000 0.498 144 A N 2.617 125.470 122.820 0.056 0.000 2.445 144 A HA 0.530 4.850 4.320 0.001 0.000 0.242 144 A C 0.957 178.561 177.584 0.032 0.000 1.075 144 A CA 0.213 52.287 52.037 0.062 0.000 0.777 144 A CB -0.114 18.914 19.000 0.046 0.000 1.013 144 A HN 2.191 nan 8.150 nan 0.000 0.493 145 A N 2.194 125.022 122.820 0.012 0.000 2.522 145 A HA 0.492 4.813 4.320 0.001 0.000 0.256 145 A C 0.989 178.470 177.584 -0.172 0.000 1.086 145 A CA 0.384 52.345 52.037 -0.127 0.000 0.763 145 A CB -0.628 18.143 19.000 -0.382 0.000 1.024 145 A HN 1.605 nan 8.150 nan 0.000 0.502 146 G N 1.035 109.757 108.800 -0.130 0.000 2.588 146 G HA2 0.348 4.309 3.960 0.001 0.000 0.281 146 G HA3 0.348 4.309 3.960 0.001 0.000 0.281 146 G C 0.288 175.076 174.900 -0.186 0.000 1.236 146 G CA -0.198 44.833 45.100 -0.115 0.000 0.969 146 G HN 0.636 nan 8.290 nan 0.000 0.504 147 D N -0.445 119.869 120.400 -0.144 0.000 2.178 147 D HA -0.076 4.564 4.640 0.001 0.000 0.202 147 D C 2.403 178.581 176.300 -0.203 0.000 0.974 147 D CA 0.808 54.709 54.000 -0.166 0.000 0.841 147 D CB 0.184 40.919 40.800 -0.108 0.000 0.953 147 D HN 0.387 nan 8.370 nan 0.000 0.478 148 K N 0.575 120.870 120.400 -0.174 0.000 1.991 148 K HA -0.102 4.219 4.320 0.001 0.000 0.212 148 K C 2.193 178.489 176.600 -0.507 0.000 1.049 148 K CA 0.719 56.853 56.287 -0.254 0.000 0.932 148 K CB -0.823 31.633 32.500 -0.074 0.000 0.717 148 K HN 0.048 nan 8.250 nan 0.000 0.441 149 V N 2.130 121.804 119.914 -0.399 0.000 2.427 149 V HA -0.206 3.915 4.120 0.001 0.000 0.248 149 V C 2.045 177.859 176.094 -0.467 0.000 1.051 149 V CA 1.657 63.692 62.300 -0.441 0.000 1.048 149 V CB -0.241 31.477 31.823 -0.176 0.000 0.666 149 V HN 0.295 nan 8.190 nan 0.000 0.456 150 K N -0.272 119.831 120.400 -0.496 0.000 2.097 150 K HA -0.116 4.205 4.320 0.001 0.000 0.206 150 K C 2.314 178.701 176.600 -0.355 0.000 1.049 150 K CA 1.638 57.592 56.287 -0.555 0.000 0.933 150 K CB -0.282 31.875 32.500 -0.572 0.000 0.717 150 K HN 0.440 nan 8.250 nan 0.000 0.442 151 S N 0.975 116.488 115.700 -0.310 0.000 2.382 151 S HA -0.158 4.312 4.470 0.001 0.000 0.228 151 S C 2.115 176.570 174.600 -0.241 0.000 1.027 151 S CA 1.240 59.299 58.200 -0.236 0.000 0.991 151 S CB -0.213 62.864 63.200 -0.205 0.000 0.823 151 S HN 0.437 nan 8.310 nan 0.000 0.469 152 A N 1.118 123.729 122.820 -0.348 0.000 1.933 152 A HA -0.050 4.270 4.320 0.001 0.000 0.218 152 A C 2.317 179.796 177.584 -0.175 0.000 1.175 152 A CA 1.435 53.306 52.037 -0.277 0.000 0.628 152 A CB -0.855 17.899 19.000 -0.410 0.000 0.814 152 A HN 0.347 nan 8.150 nan 0.000 0.444 153 V N -0.401 119.384 119.914 -0.215 0.000 2.295 153 V HA -0.231 3.890 4.120 0.001 0.000 0.246 153 V C 2.828 178.859 176.094 -0.104 0.000 1.049 153 V CA 2.348 64.549 62.300 -0.166 0.000 1.024 153 V CB -0.860 30.805 31.823 -0.264 0.000 0.648 153 V HN 0.684 nan 8.190 nan 0.000 0.447 154 S N 0.047 115.682 115.700 -0.109 0.000 2.370 154 S HA -0.199 4.272 4.470 0.001 0.000 0.226 154 S C 2.058 176.621 174.600 -0.061 0.000 1.033 154 S CA 1.671 59.829 58.200 -0.070 0.000 1.011 154 S CB -0.357 62.799 63.200 -0.074 0.000 0.852 154 S HN 0.621 nan 8.310 nan 0.000 0.457 155 A N 0.626 123.402 122.820 -0.074 0.000 2.067 155 A HA 0.380 4.700 4.320 0.001 0.000 0.219 155 A C 2.146 179.708 177.584 -0.037 0.000 1.158 155 A CA 1.376 53.383 52.037 -0.051 0.000 0.661 155 A CB -0.865 18.103 19.000 -0.052 0.000 0.801 155 A HN 0.753 nan 8.150 nan 0.000 0.452 156 A N -1.469 121.322 122.820 -0.048 0.000 2.238 156 A HA 0.338 4.658 4.320 0.001 0.000 0.208 156 A C 1.097 178.650 177.584 -0.052 0.000 1.177 156 A CA 1.140 53.150 52.037 -0.046 0.000 0.804 156 A CB -0.873 18.085 19.000 -0.070 0.000 0.823 156 A HN 0.850 nan 8.150 nan 0.000 0.482 157 T N -0.897 113.633 114.554 -0.041 0.000 4.194 157 T HA -0.154 4.196 4.350 0.001 0.000 0.339 157 T C -0.063 174.618 174.700 -0.033 0.000 0.757 157 T CA 1.211 63.294 62.100 -0.029 0.000 1.931 157 T CB -2.267 66.591 68.868 -0.016 0.000 1.886 157 T HN 0.435 nan 8.240 nan 0.000 0.878 158 L N 0.096 121.296 121.223 -0.037 0.000 2.319 158 L HA 0.610 4.950 4.340 0.001 0.000 0.267 158 L C 0.411 177.317 176.870 0.060 0.000 1.011 158 L CA -1.059 53.781 54.840 -0.000 0.000 0.818 158 L CB 1.395 43.447 42.059 -0.011 0.000 1.316 158 L HN 0.011 nan 8.230 nan 0.000 0.432 159 E N 0.933 121.197 120.200 0.108 0.000 2.109 159 E HA 0.093 4.443 4.350 0.001 0.000 0.278 159 E C 0.160 176.886 176.600 0.210 0.000 0.954 159 E CA -0.284 56.184 56.400 0.113 0.000 0.779 159 E CB 1.486 31.223 29.700 0.063 0.000 1.093 159 E HN 0.434 nan 8.360 nan 0.000 0.401 160 F N 3.444 123.387 119.950 -0.011 0.000 2.202 160 F HA -0.237 4.290 4.527 0.000 0.000 0.301 160 F C 2.240 178.075 175.800 0.058 0.000 1.082 160 F CA 1.827 59.766 58.000 -0.100 0.000 1.313 160 F CB 0.014 38.861 39.000 -0.255 0.000 1.024 160 F HN 0.402 nan 8.300 nan 0.000 0.495 161 S N -0.611 115.071 115.700 -0.030 0.000 2.465 161 S HA -0.174 4.296 4.470 0.001 0.000 0.241 161 S C 1.855 176.385 174.600 -0.118 0.000 1.000 161 S CA 0.854 58.993 58.200 -0.102 0.000 0.964 161 S CB -0.503 62.687 63.200 -0.018 0.000 0.763 161 S HN 0.356 nan 8.310 nan 0.000 0.512 162 K N 0.175 120.551 120.400 -0.041 0.000 2.361 162 K HA 0.250 4.570 4.320 0.001 0.000 0.196 162 K C -0.214 176.307 176.600 -0.132 0.000 1.039 162 K CA -0.097 56.149 56.287 -0.068 0.000 1.001 162 K CB -0.264 32.209 32.500 -0.045 0.000 0.795 162 K HN 0.415 nan 8.250 nan 0.000 0.495 163 F N 1.607 121.318 119.950 -0.398 0.000 2.518 163 F HA 0.020 4.547 4.527 0.001 0.000 0.359 163 F C 1.090 176.601 175.800 -0.481 0.000 1.118 163 F CA -0.320 57.419 58.000 -0.434 0.000 1.287 163 F CB 0.284 38.963 39.000 -0.535 0.000 1.132 163 F HN -0.182 nan 8.300 nan 0.000 0.587 164 I N 2.365 122.665 120.570 -0.450 0.000 2.353 164 I HA 0.109 4.280 4.170 0.001 0.000 0.293 164 I C 0.369 176.272 176.117 -0.357 0.000 0.992 164 I CA -0.361 60.643 61.300 -0.494 0.000 1.268 164 I CB 1.017 38.529 38.000 -0.813 0.000 1.387 164 I HN 0.440 nan 8.210 nan 0.000 0.478 165 S N 3.611 119.228 115.700 -0.137 0.000 2.580 165 S HA 0.229 4.699 4.470 0.001 0.000 0.274 165 S C 1.164 175.832 174.600 0.113 0.000 1.329 165 S CA -0.155 58.059 58.200 0.023 0.000 1.036 165 S CB 0.606 63.828 63.200 0.036 0.000 0.919 165 S HN 0.772 nan 8.310 nan 0.000 0.515 166 T N 1.145 115.828 114.554 0.214 0.000 3.086 166 T HA 0.150 4.500 4.350 0.001 0.000 0.250 166 T C 1.383 176.192 174.700 0.182 0.000 1.074 166 T CA 0.089 62.342 62.100 0.254 0.000 0.988 166 T CB -0.136 68.926 68.868 0.324 0.000 0.988 166 T HN 0.777 nan 8.240 nan 0.000 0.530 167 K N 1.731 122.216 120.400 0.142 0.000 2.288 167 K HA 0.019 4.340 4.320 0.001 0.000 0.201 167 K C 1.246 177.895 176.600 0.082 0.000 1.048 167 K CA 0.955 57.308 56.287 0.110 0.000 0.956 167 K CB -0.104 32.452 32.500 0.092 0.000 0.746 167 K HN 0.366 nan 8.250 nan 0.000 0.461 168 E N 0.839 121.084 120.200 0.074 0.000 2.403 168 E HA 0.075 4.426 4.350 0.001 0.000 0.188 168 E C 0.056 176.687 176.600 0.052 0.000 1.056 168 E CA -0.235 56.196 56.400 0.053 0.000 0.892 168 E CB 0.242 29.967 29.700 0.041 0.000 1.049 168 E HN 0.363 nan 8.360 nan 0.000 0.465 169 N N 0.886 119.626 118.700 0.066 0.000 2.230 169 N HA 0.014 4.755 4.740 0.001 0.000 0.202 169 N C -0.252 175.285 175.510 0.045 0.000 1.119 169 N CA 0.031 53.115 53.050 0.057 0.000 0.851 169 N CB 0.468 38.999 38.487 0.073 0.000 0.990 169 N HN 0.069 nan 8.380 nan 0.000 0.497 170 N N -0.321 118.398 118.700 0.033 0.000 2.714 170 N HA -0.164 4.577 4.740 0.001 0.000 0.250 170 N C -0.922 174.568 175.510 -0.033 0.000 1.117 170 N CA 0.496 53.550 53.050 0.007 0.000 0.719 170 N CB -1.937 36.555 38.487 0.007 0.000 1.081 170 N HN 0.282 nan 8.380 nan 0.000 0.557 171 c N 0.516 119.092 118.600 -0.040 0.000 2.637 171 c HA 0.662 5.232 4.570 0.001 0.000 0.418 171 c C 1.236 175.086 174.090 -0.400 0.000 1.319 171 c CA -0.466 55.732 56.329 -0.219 0.000 1.949 171 c CB -0.184 42.197 42.510 -0.214 0.000 2.639 171 c HN 0.512 nan 8.230 nan 0.000 0.594 172 A N 2.963 125.446 122.820 -0.562 0.000 2.355 172 A HA 0.824 5.145 4.320 0.001 0.000 0.317 172 A C -1.358 175.840 177.584 -0.643 0.000 1.094 172 A CA -0.392 51.382 52.037 -0.439 0.000 0.764 172 A CB 0.640 19.493 19.000 -0.244 0.000 1.230 172 A HN 0.809 nan 8.150 nan 0.000 0.448 173 Y N 0.280 120.516 120.300 -0.106 0.000 2.468 173 Y HA 0.463 5.014 4.550 0.001 0.000 0.342 173 Y C -0.048 175.758 175.900 -0.156 0.000 1.021 173 Y CA -0.811 57.188 58.100 -0.168 0.000 1.079 173 Y CB 1.874 40.378 38.460 0.073 0.000 1.226 173 Y HN 0.632 nan 8.280 nan 0.000 0.460 174 D N 1.576 121.917 120.400 -0.099 0.000 2.499 174 D HA 0.144 4.784 4.640 0.001 0.000 0.225 174 D C 0.174 176.475 176.300 0.001 0.000 1.124 174 D CA 0.051 54.025 54.000 -0.044 0.000 0.938 174 D CB 0.094 40.863 40.800 -0.052 0.000 1.014 174 D HN 0.542 nan 8.370 nan 0.000 0.517 175 N N 1.826 120.548 118.700 0.037 0.000 2.223 175 N HA -0.126 4.614 4.740 0.001 0.000 0.185 175 N C 0.944 176.444 175.510 -0.016 0.000 1.016 175 N CA 0.798 53.856 53.050 0.013 0.000 0.863 175 N CB 0.211 38.714 38.487 0.027 0.000 0.983 175 N HN 0.465 nan 8.380 nan 0.000 0.429 176 D N -0.626 119.763 120.400 -0.018 0.000 2.117 176 D HA -0.126 4.515 4.640 0.001 0.000 0.197 176 D C 1.851 178.125 176.300 -0.045 0.000 0.987 176 D CA 0.900 54.882 54.000 -0.031 0.000 0.829 176 D CB -0.400 40.382 40.800 -0.030 0.000 0.961 176 D HN 0.199 nan 8.370 nan 0.000 0.460 177 S N 0.443 116.108 115.700 -0.059 0.000 2.356 177 S HA -0.108 4.363 4.470 0.001 0.000 0.223 177 S C 2.269 176.825 174.600 -0.073 0.000 1.032 177 S CA 0.556 58.687 58.200 -0.116 0.000 1.005 177 S CB -0.350 62.712 63.200 -0.231 0.000 0.867 177 S HN 0.170 nan 8.310 nan 0.000 0.449 178 L N 0.819 122.046 121.223 0.007 0.000 2.042 178 L HA -0.140 4.200 4.340 0.001 0.000 0.210 178 L C 2.794 179.668 176.870 0.007 0.000 1.076 178 L CA 1.713 56.585 54.840 0.052 0.000 0.749 178 L CB -0.440 41.648 42.059 0.048 0.000 0.893 178 L HN 0.334 nan 8.230 nan 0.000 0.432 179 K N -0.321 120.065 120.400 -0.022 0.000 2.057 179 K HA -0.132 4.189 4.320 0.001 0.000 0.206 179 K C 2.306 178.895 176.600 -0.019 0.000 1.050 179 K CA 1.676 57.947 56.287 -0.027 0.000 0.935 179 K CB -0.161 32.314 32.500 -0.041 0.000 0.715 179 K HN 0.381 nan 8.250 nan 0.000 0.439 180 S N 1.210 116.893 115.700 -0.028 0.000 2.428 180 S HA -0.048 4.422 4.470 0.001 0.000 0.230 180 S C 1.976 176.565 174.600 -0.019 0.000 1.014 180 S CA 0.617 58.800 58.200 -0.027 0.000 0.957 180 S CB -0.460 62.717 63.200 -0.039 0.000 0.784 180 S HN 0.172 nan 8.310 nan 0.000 0.499 181 L N 0.812 122.024 121.223 -0.019 0.000 2.265 181 L HA 0.000 4.341 4.340 0.001 0.000 0.215 181 L C 2.343 179.234 176.870 0.034 0.000 1.117 181 L CA 0.796 55.638 54.840 0.005 0.000 0.782 181 L CB -0.636 41.435 42.059 0.020 0.000 0.914 181 L HN 0.339 nan 8.230 nan 0.000 0.441 182 L N -0.328 120.915 121.223 0.033 0.000 2.187 182 L HA -0.207 4.134 4.340 0.001 0.000 0.213 182 L C 2.530 179.420 176.870 0.033 0.000 1.100 182 L CA 1.821 56.687 54.840 0.043 0.000 0.765 182 L CB -0.809 41.272 42.059 0.037 0.000 0.904 182 L HN 0.468 nan 8.230 nan 0.000 0.437 183 T N -4.215 110.351 114.554 0.020 0.000 3.129 183 T HA 0.076 4.426 4.350 0.001 0.000 0.251 183 T C 0.898 175.608 174.700 0.017 0.000 1.117 183 T CA -0.139 61.970 62.100 0.014 0.000 1.034 183 T CB 0.173 69.044 68.868 0.005 0.000 0.968 183 T HN -0.020 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.027 0.000 0.838 184 K CB 0.000 32.514 32.500 0.023 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543