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 1ike_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD 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 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 c N 0.809 119.389 118.600 -0.034 0.000 2.539 2 c HA 0.635 5.205 4.570 0.001 0.000 0.392 2 c C 1.876 175.988 174.090 0.037 0.000 1.269 2 c CA 0.680 57.010 56.329 0.003 0.000 2.250 2 c CB 0.577 43.100 42.510 0.022 0.000 2.584 2 c HN 1.098 nan 8.230 nan 0.000 0.589 3 T N -1.974 112.608 114.554 0.048 0.000 3.058 3 T HA 0.178 4.528 4.350 0.001 0.000 0.278 3 T C 0.039 174.759 174.700 0.033 0.000 0.974 3 T CA -0.095 62.030 62.100 0.041 0.000 0.893 3 T CB 0.090 68.980 68.868 0.037 0.000 1.138 3 T HN 0.544 nan 8.240 nan 0.000 0.529 4 K N 3.006 123.421 120.400 0.025 0.000 2.235 4 K HA 0.434 4.755 4.320 0.001 0.000 0.266 4 K C -0.987 175.514 176.600 -0.164 0.000 0.980 4 K CA -0.593 55.656 56.287 -0.063 0.000 0.849 4 K CB 1.522 33.952 32.500 -0.116 0.000 1.098 4 K HN 0.099 nan 8.250 nan 0.000 0.445 5 N N 2.090 120.722 118.700 -0.113 0.000 2.602 5 N HA 0.139 4.880 4.740 0.001 0.000 0.238 5 N C -0.932 174.483 175.510 -0.159 0.000 1.084 5 N CA -0.239 52.737 53.050 -0.122 0.000 0.952 5 N CB 0.422 38.877 38.487 -0.053 0.000 1.244 5 N HN 0.597 nan 8.380 nan 0.000 0.512 6 A N 3.786 126.430 122.820 -0.294 0.000 2.425 6 A HA 0.363 4.683 4.320 0.001 0.000 0.249 6 A C 0.149 177.668 177.584 -0.107 0.000 1.084 6 A CA -0.325 51.587 52.037 -0.208 0.000 0.781 6 A CB 0.157 18.981 19.000 -0.294 0.000 1.019 6 A HN 0.599 nan 8.150 nan 0.000 0.490 7 I N 1.904 122.441 120.570 -0.055 0.000 2.331 7 I HA 0.368 4.538 4.170 0.001 0.000 0.292 7 I C 1.013 177.098 176.117 -0.054 0.000 0.998 7 I CA -0.385 60.887 61.300 -0.046 0.000 1.267 7 I CB 0.417 38.404 38.000 -0.022 0.000 1.386 7 I HN 0.724 nan 8.210 nan 0.000 0.476 8 A N 6.280 129.053 122.820 -0.079 0.000 2.425 8 A HA 0.108 4.429 4.320 0.001 0.000 0.242 8 A C 0.541 178.095 177.584 -0.049 0.000 1.077 8 A CA -0.275 51.691 52.037 -0.118 0.000 0.781 8 A CB 0.141 19.044 19.000 -0.162 0.000 1.020 8 A HN 0.797 nan 8.150 nan 0.000 0.494 9 Q N 0.974 120.743 119.800 -0.051 0.000 2.283 9 Q HA 0.035 4.375 4.340 0.001 0.000 0.301 9 Q C -0.377 175.681 176.000 0.097 0.000 1.063 9 Q CA 0.421 56.256 55.803 0.053 0.000 0.952 9 Q CB 0.207 28.994 28.738 0.082 0.000 1.166 9 Q HN 0.714 nan 8.270 nan 0.000 0.381 10 T N 3.502 118.110 114.554 0.090 0.000 2.867 10 T HA 0.211 4.562 4.350 0.001 0.000 0.297 10 T C 0.884 175.649 174.700 0.108 0.000 0.989 10 T CA 0.830 62.982 62.100 0.087 0.000 1.159 10 T CB 0.258 69.167 68.868 0.068 0.000 0.928 10 T HN 0.929 nan 8.240 nan 0.000 0.538 11 G N 3.238 112.105 108.800 0.112 0.000 2.160 11 G HA2 -0.269 3.691 3.960 0.001 0.000 0.251 11 G HA3 -0.269 3.691 3.960 0.001 0.000 0.251 11 G C 0.104 175.079 174.900 0.124 0.000 1.008 11 G CA -0.204 44.956 45.100 0.100 0.000 0.724 11 G HN 0.810 nan 8.290 nan 0.000 0.514 12 F N 1.367 121.332 119.950 0.025 0.000 2.579 12 F HA 0.247 4.775 4.527 0.001 0.000 0.397 12 F C 0.538 176.381 175.800 0.071 0.000 1.027 12 F CA -0.414 57.602 58.000 0.027 0.000 1.217 12 F CB 0.507 39.526 39.000 0.033 0.000 0.986 12 F HN 0.142 nan 8.300 nan 0.000 0.551 13 N N 6.371 124.715 118.700 -0.592 0.000 2.645 13 N HA 0.043 4.784 4.740 0.001 0.000 0.233 13 N C 0.846 175.913 175.510 -0.739 0.000 1.058 13 N CA -0.191 52.576 53.050 -0.471 0.000 0.942 13 N CB 0.562 38.929 38.487 -0.201 0.000 1.210 13 N HN 0.820 nan 8.380 nan 0.000 0.512 14 K N 1.631 121.671 120.400 -0.600 0.000 2.147 14 K HA -0.080 4.241 4.320 0.001 0.000 0.205 14 K C 0.164 176.854 176.600 0.150 0.000 1.049 14 K CA 1.077 57.255 56.287 -0.182 0.000 0.936 14 K CB 0.225 32.869 32.500 0.239 0.000 0.722 14 K HN 0.144 nan 8.250 nan 0.000 0.446 15 D N 1.163 121.598 120.400 0.058 0.000 2.224 15 D HA -0.037 4.604 4.640 0.001 0.000 0.205 15 D C 1.632 177.992 176.300 0.100 0.000 0.965 15 D CA 0.845 54.911 54.000 0.109 0.000 0.852 15 D CB 0.128 40.959 40.800 0.053 0.000 0.947 15 D HN 0.273 nan 8.370 nan 0.000 0.494 16 K N -0.388 120.040 120.400 0.047 0.000 2.062 16 K HA -0.110 4.211 4.320 0.001 0.000 0.205 16 K C 2.045 178.722 176.600 0.127 0.000 1.051 16 K CA 0.455 56.775 56.287 0.055 0.000 0.941 16 K CB -0.150 32.366 32.500 0.027 0.000 0.719 16 K HN 0.198 nan 8.250 nan 0.000 0.440 17 Y N 0.491 120.817 120.300 0.043 0.000 2.163 17 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 17 Y C 0.750 176.683 175.900 0.055 0.000 1.136 17 Y CA 1.347 59.530 58.100 0.138 0.000 1.147 17 Y CB 0.045 38.548 38.460 0.073 0.000 0.987 17 Y HN -0.146 nan 8.280 nan 0.000 0.509 18 F N 2.086 122.230 119.950 0.324 0.000 2.752 18 F HA 0.149 4.676 4.527 0.001 0.000 0.332 18 F C 0.770 176.606 175.800 0.059 0.000 1.188 18 F CA -0.422 57.685 58.000 0.178 0.000 1.296 18 F CB -0.623 38.483 39.000 0.178 0.000 1.526 18 F HN 0.232 nan 8.300 nan 0.000 0.576 19 N N -0.114 118.643 118.700 0.094 0.000 2.268 19 N HA 0.150 4.891 4.740 0.001 0.000 0.204 19 N C 1.459 176.962 175.510 -0.011 0.000 1.124 19 N CA 0.539 53.607 53.050 0.029 0.000 0.838 19 N CB 0.329 38.799 38.487 -0.029 0.000 0.994 19 N HN 0.446 nan 8.380 nan 0.000 0.489 20 G N -0.277 108.524 108.800 0.003 0.000 2.179 20 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 20 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 20 G C -0.290 174.555 174.900 -0.091 0.000 0.977 20 G CA 0.398 45.486 45.100 -0.020 0.000 0.641 20 G HN 0.613 nan 8.290 nan 0.000 0.533 21 D N -0.523 119.770 120.400 -0.178 0.000 2.423 21 D HA 0.584 5.225 4.640 0.001 0.000 0.255 21 D C 0.710 176.790 176.300 -0.367 0.000 1.174 21 D CA -0.325 53.511 54.000 -0.274 0.000 1.008 21 D CB 1.426 42.015 40.800 -0.351 0.000 1.101 21 D HN 0.175 nan 8.370 nan 0.000 0.516 22 V N 1.226 120.881 119.914 -0.433 0.000 2.539 22 V HA 0.372 4.492 4.120 0.001 0.000 0.292 22 V C -0.607 175.056 176.094 -0.719 0.000 1.045 22 V CA -0.436 61.562 62.300 -0.502 0.000 0.945 22 V CB 1.174 32.684 31.823 -0.522 0.000 0.993 22 V HN 0.472 nan 8.190 nan 0.000 0.464 23 W N 2.860 123.847 121.300 -0.522 0.000 2.656 23 W HA 0.640 5.301 4.660 0.002 0.000 0.327 23 W C -1.017 175.190 176.519 -0.520 0.000 1.041 23 W CA -0.502 56.590 57.345 -0.422 0.000 1.229 23 W CB 1.371 30.697 29.460 -0.223 0.000 1.397 23 W HN 0.433 nan 8.180 nan 0.000 0.479 24 Y N 1.742 122.119 120.300 0.129 0.000 2.360 24 Y HA 0.467 5.017 4.550 0.001 0.000 0.337 24 Y C 0.322 176.283 175.900 0.101 0.000 1.039 24 Y CA -1.298 56.779 58.100 -0.038 0.000 1.109 24 Y CB 0.857 39.215 38.460 -0.170 0.000 1.201 24 Y HN -0.023 nan 8.280 nan 0.000 0.458 25 V N 3.188 123.247 119.914 0.241 0.000 2.439 25 V HA 0.027 4.148 4.120 0.001 0.000 0.271 25 V C 0.884 177.154 176.094 0.294 0.000 1.040 25 V CA 0.606 63.056 62.300 0.251 0.000 1.002 25 V CB 0.607 32.550 31.823 0.201 0.000 1.000 25 V HN 1.084 nan 8.190 nan 0.000 0.477 26 T N 0.325 115.053 114.554 0.291 0.000 3.037 26 T HA 0.210 4.561 4.350 0.001 0.000 0.252 26 T C 0.139 175.016 174.700 0.295 0.000 1.073 26 T CA 0.079 62.343 62.100 0.273 0.000 1.091 26 T CB 0.159 69.166 68.868 0.232 0.000 0.935 26 T HN 0.641 nan 8.240 nan 0.000 0.488 27 D N 0.065 120.675 120.400 0.350 0.000 2.736 27 D HA 0.549 5.190 4.640 0.001 0.000 0.223 27 D C -1.564 175.041 176.300 0.508 0.000 1.231 27 D CA -0.823 53.383 54.000 0.344 0.000 0.818 27 D CB 1.513 42.508 40.800 0.325 0.000 1.587 27 D HN 0.462 nan 8.370 nan 0.000 0.463 28 Y N -0.335 120.143 120.300 0.296 0.000 2.588 28 Y HA 0.798 5.348 4.550 0.001 0.000 0.343 28 Y C -2.017 173.744 175.900 -0.231 0.000 1.065 28 Y CA -1.544 56.639 58.100 0.138 0.000 1.038 28 Y CB 1.173 39.660 38.460 0.045 0.000 1.297 28 Y HN 0.360 nan 8.280 nan 0.000 0.467 29 L N 3.236 124.249 121.223 -0.349 0.000 2.415 29 L HA 0.478 4.818 4.340 0.001 0.000 0.268 29 L C -1.440 175.362 176.870 -0.114 0.000 0.984 29 L CA -0.305 54.207 54.840 -0.546 0.000 0.853 29 L CB 1.110 42.421 42.059 -1.247 0.000 1.215 29 L HN 0.816 nan 8.230 nan 0.000 0.419 30 D N 4.001 124.389 120.400 -0.020 0.000 2.280 30 D HA 0.234 4.875 4.640 0.001 0.000 0.243 30 D C 0.838 177.119 176.300 -0.032 0.000 1.129 30 D CA -0.076 53.918 54.000 -0.011 0.000 0.848 30 D CB 1.354 42.169 40.800 0.026 0.000 1.107 30 D HN 0.621 nan 8.370 nan 0.000 0.471 31 L N 2.671 123.880 121.223 -0.024 0.000 2.509 31 L HA 0.114 4.455 4.340 0.001 0.000 0.222 31 L C 1.009 177.867 176.870 -0.021 0.000 1.123 31 L CA 0.423 55.260 54.840 -0.005 0.000 0.856 31 L CB 0.114 42.193 42.059 0.035 0.000 0.985 31 L HN 0.445 nan 8.230 nan 0.000 0.456 32 E N 1.100 121.276 120.200 -0.039 0.000 3.896 32 E HA 0.224 4.574 4.350 0.001 0.000 0.217 32 E C -2.415 174.157 176.600 -0.046 0.000 1.150 32 E CA -1.486 54.889 56.400 -0.043 0.000 1.338 32 E CB 0.873 30.540 29.700 -0.056 0.000 1.242 32 E HN 0.078 nan 8.360 nan 0.000 0.435 33 P HA 0.566 nan 4.420 nan 0.000 0.317 33 P C -0.577 176.708 177.300 -0.025 0.000 1.301 33 P CA -0.264 62.818 63.100 -0.031 0.000 0.799 33 P CB 2.109 33.800 31.700 -0.016 0.000 1.344 34 D N -2.184 118.205 120.400 -0.019 0.000 4.823 34 D HA -0.057 4.584 4.640 0.001 0.000 0.357 34 D C -0.198 176.098 176.300 -0.008 0.000 1.752 34 D CA -0.062 53.929 54.000 -0.015 0.000 1.000 34 D CB -0.257 40.532 40.800 -0.019 0.000 1.515 34 D HN 0.343 nan 8.370 nan 0.000 0.670 35 D N 1.078 121.474 120.400 -0.008 0.000 2.350 35 D HA -0.035 4.605 4.640 0.001 0.000 0.216 35 D C 1.112 177.414 176.300 0.003 0.000 0.968 35 D CA 0.494 54.493 54.000 -0.002 0.000 0.894 35 D CB -0.654 40.143 40.800 -0.004 0.000 0.909 35 D HN 0.202 nan 8.370 nan 0.000 0.520 36 V N -1.260 118.651 119.914 -0.004 0.000 3.378 36 V HA -0.078 4.043 4.120 0.001 0.000 0.289 36 V C -1.861 174.246 176.094 0.021 0.000 1.269 36 V CA -0.978 61.318 62.300 -0.007 0.000 1.372 36 V CB -1.167 30.634 31.823 -0.036 0.000 1.017 36 V HN 0.001 nan 8.190 nan 0.000 0.518 37 P HA -0.039 nan 4.420 nan 0.000 0.225 37 P C 0.781 178.161 177.300 0.133 0.000 1.054 37 P CA 0.615 63.783 63.100 0.113 0.000 1.244 37 P CB -0.028 31.830 31.700 0.263 0.000 1.310 38 K N 2.331 122.794 120.400 0.105 0.000 2.152 38 K HA -0.142 4.178 4.320 0.001 0.000 0.206 38 K C 0.475 177.189 176.600 0.191 0.000 1.048 38 K CA 1.095 57.457 56.287 0.125 0.000 0.933 38 K CB 0.184 32.724 32.500 0.068 0.000 0.721 38 K HN 0.142 nan 8.250 nan 0.000 0.447 39 R N -0.224 120.369 120.500 0.156 0.000 2.346 39 R HA 0.317 4.658 4.340 0.001 0.000 0.311 39 R C -1.359 175.059 176.300 0.196 0.000 0.983 39 R CA -0.466 55.727 56.100 0.156 0.000 0.880 39 R CB 0.783 31.120 30.300 0.062 0.000 1.100 39 R HN 0.097 nan 8.270 nan 0.000 0.453 40 Y N 0.002 120.330 120.300 0.047 0.000 2.609 40 Y HA 0.461 5.012 4.550 0.002 0.000 0.336 40 Y C -1.093 174.803 175.900 -0.007 0.000 1.129 40 Y CA -0.681 57.380 58.100 -0.065 0.000 1.040 40 Y CB 1.838 40.172 38.460 -0.211 0.000 1.310 40 Y HN 0.550 nan 8.280 nan 0.000 0.460 41 c N 3.092 121.522 118.600 -0.284 0.000 2.441 41 c HA 0.990 5.560 4.570 0.001 0.000 0.318 41 c C -0.596 173.513 174.090 0.031 0.000 1.222 41 c CA -0.526 55.809 56.329 0.011 0.000 1.474 41 c CB 0.373 42.897 42.510 0.024 0.000 2.125 41 c HN 0.814 nan 8.230 nan 0.000 0.479 42 A N 2.030 124.986 122.820 0.227 0.000 2.574 42 A HA 1.020 5.340 4.320 0.001 0.000 0.297 42 A C -1.040 176.653 177.584 0.181 0.000 1.062 42 A CA 0.012 52.075 52.037 0.043 0.000 0.686 42 A CB 1.377 20.245 19.000 -0.221 0.000 1.285 42 A HN 1.847 nan 8.150 nan 0.000 0.403 43 A N 0.269 123.169 122.820 0.133 0.000 2.610 43 A HA 0.896 5.216 4.320 0.001 0.000 0.291 43 A C -1.469 176.133 177.584 0.030 0.000 1.086 43 A CA -0.142 51.915 52.037 0.033 0.000 0.677 43 A CB 1.037 19.969 19.000 -0.113 0.000 1.278 43 A HN 2.333 nan 8.150 nan 0.000 0.414 44 L N -2.479 118.734 121.223 -0.016 0.000 2.469 44 L HA 1.049 5.389 4.340 0.001 0.000 0.256 44 L C -0.304 176.567 176.870 0.003 0.000 1.006 44 L CA -0.644 54.222 54.840 0.042 0.000 0.832 44 L CB 1.568 43.675 42.059 0.080 0.000 1.421 44 L HN 1.494 nan 8.230 nan 0.000 0.410 45 A N 0.647 123.485 122.820 0.030 0.000 2.356 45 A HA 1.031 5.352 4.320 0.001 0.000 0.323 45 A C -0.606 177.013 177.584 0.059 0.000 1.119 45 A CA -0.118 51.916 52.037 -0.004 0.000 0.790 45 A CB 1.582 20.568 19.000 -0.023 0.000 1.273 45 A HN 1.648 nan 8.150 nan 0.000 0.452 46 A N 0.605 123.458 122.820 0.054 0.000 2.408 46 A HA 0.875 5.196 4.320 0.001 0.000 0.295 46 A C -0.137 177.590 177.584 0.238 0.000 1.040 46 A CA 0.148 52.288 52.037 0.172 0.000 0.707 46 A CB 1.259 20.293 19.000 0.057 0.000 1.235 46 A HN 2.358 nan 8.150 nan 0.000 0.418 47 G N -0.107 108.880 108.800 0.312 0.000 2.559 47 G HA2 0.586 4.547 3.960 0.001 0.000 0.291 47 G HA3 0.586 4.547 3.960 0.001 0.000 0.291 47 G C -1.057 173.922 174.900 0.131 0.000 1.424 47 G CA -0.364 44.866 45.100 0.217 0.000 0.786 47 G HN 0.699 nan 8.290 nan 0.000 0.485 48 T N 0.618 115.219 114.554 0.077 0.000 2.767 48 T HA 0.663 5.013 4.350 0.001 0.000 0.284 48 T C 0.049 174.759 174.700 0.017 0.000 0.973 48 T CA 0.230 62.339 62.100 0.015 0.000 0.996 48 T CB 1.343 70.212 68.868 0.002 0.000 0.927 48 T HN 1.192 nan 8.240 nan 0.000 0.456 49 A N 2.404 125.228 122.820 0.007 0.000 2.311 49 A HA 0.626 4.947 4.320 0.001 0.000 0.306 49 A C 0.634 178.219 177.584 0.002 0.000 1.189 49 A CA -0.801 51.241 52.037 0.008 0.000 0.791 49 A CB 0.468 19.476 19.000 0.014 0.000 1.172 49 A HN 0.875 nan 8.150 nan 0.000 0.481 50 S N 1.399 117.100 115.700 0.002 0.000 3.491 50 S HA -0.131 4.340 4.470 0.001 0.000 0.371 50 S C 1.463 176.061 174.600 -0.003 0.000 0.980 50 S CA 1.821 60.020 58.200 -0.000 0.000 1.204 50 S CB -1.531 61.669 63.200 0.000 0.000 0.915 50 S HN 2.760 nan 8.310 nan 0.000 0.482 51 G N -0.635 108.162 108.800 -0.005 0.000 2.205 51 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 51 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 51 G C -0.159 174.730 174.900 -0.018 0.000 0.980 51 G CA 0.563 45.658 45.100 -0.009 0.000 0.632 51 G HN 0.583 nan 8.290 nan 0.000 0.533 52 K N 0.064 120.453 120.400 -0.019 0.000 2.182 52 K HA 0.642 4.963 4.320 0.001 0.000 0.262 52 K C -0.304 176.265 176.600 -0.052 0.000 0.957 52 K CA -1.160 55.109 56.287 -0.030 0.000 0.842 52 K CB 2.368 34.858 32.500 -0.016 0.000 1.099 52 K HN 0.192 nan 8.250 nan 0.000 0.438 53 L N 3.232 124.397 121.223 -0.097 0.000 2.313 53 L HA 0.190 4.531 4.340 0.001 0.000 0.282 53 L C -0.425 176.370 176.870 -0.125 0.000 1.092 53 L CA 0.656 55.382 54.840 -0.190 0.000 0.831 53 L CB 0.205 42.058 42.059 -0.343 0.000 1.159 53 L HN 0.321 nan 8.230 nan 0.000 0.442 54 K N 4.306 124.676 120.400 -0.050 0.000 2.435 54 K HA 0.533 4.853 4.320 0.001 0.000 0.251 54 K C -1.231 175.432 176.600 0.105 0.000 0.954 54 K CA -0.683 55.621 56.287 0.029 0.000 0.820 54 K CB 2.201 34.728 32.500 0.045 0.000 1.292 54 K HN 0.546 nan 8.250 nan 0.000 0.436 55 E N 0.302 120.567 120.200 0.109 0.000 2.272 55 E HA 0.590 4.940 4.350 0.001 0.000 0.269 55 E C -1.557 175.136 176.600 0.156 0.000 0.877 55 E CA -0.711 55.770 56.400 0.135 0.000 0.755 55 E CB 2.124 31.891 29.700 0.112 0.000 1.192 55 E HN 0.642 nan 8.360 nan 0.000 0.422 56 A N 4.555 127.464 122.820 0.147 0.000 2.303 56 A HA 0.655 4.976 4.320 0.001 0.000 0.320 56 A C -1.032 176.670 177.584 0.197 0.000 1.192 56 A CA -0.548 51.598 52.037 0.182 0.000 0.821 56 A CB 0.443 19.537 19.000 0.157 0.000 1.188 56 A HN 0.560 nan 8.150 nan 0.000 0.492 57 L N 1.534 122.903 121.223 0.243 0.000 2.330 57 L HA 0.603 4.943 4.340 0.001 0.000 0.271 57 L C -0.903 176.124 176.870 0.261 0.000 1.013 57 L CA -0.871 54.090 54.840 0.202 0.000 0.816 57 L CB 1.820 43.973 42.059 0.157 0.000 1.287 57 L HN 0.779 nan 8.230 nan 0.000 0.435 58 Y N 0.771 121.040 120.300 -0.052 0.000 2.386 58 Y HA 0.513 5.064 4.550 0.001 0.000 0.334 58 Y C -1.183 174.537 175.900 -0.300 0.000 1.002 58 Y CA -0.720 57.204 58.100 -0.294 0.000 1.068 58 Y CB 1.250 39.552 38.460 -0.263 0.000 1.203 58 Y HN 0.504 nan 8.280 nan 0.000 0.443 59 H N 5.000 123.388 119.070 -1.137 0.000 2.538 59 H HA 0.479 5.036 4.556 0.001 0.000 0.353 59 H C -1.919 172.622 175.328 -1.311 0.000 1.109 59 H CA -0.781 54.626 56.048 -1.068 0.000 1.192 59 H CB 1.718 30.773 29.762 -1.178 0.000 1.555 59 H HN 0.609 nan 8.280 nan 0.000 0.518 60 Y N 1.905 121.511 120.300 -1.156 0.000 2.361 60 Y HA 0.220 4.770 4.550 0.001 0.000 0.328 60 Y C -1.387 173.903 175.900 -1.016 0.000 1.044 60 Y CA -1.070 56.476 58.100 -0.923 0.000 1.085 60 Y CB 1.449 39.501 38.460 -0.680 0.000 1.194 60 Y HN 0.633 nan 8.280 nan 0.000 0.438 61 D N 8.622 128.255 120.400 -1.278 0.000 2.380 61 D HA 0.265 4.906 4.640 0.001 0.000 0.230 61 D C -1.969 173.674 176.300 -1.095 0.000 1.154 61 D CA -2.327 51.068 54.000 -1.008 0.000 0.859 61 D CB 1.964 42.493 40.800 -0.452 0.000 1.045 61 D HN 0.369 nan 8.370 nan 0.000 0.495 62 P HA -0.066 nan 4.420 nan 0.000 0.230 62 P C 0.915 178.049 177.300 -0.275 0.000 1.158 62 P CA 0.432 63.228 63.100 -0.506 0.000 0.769 62 P CB 0.700 32.337 31.700 -0.105 0.000 0.807 63 K N -0.287 119.965 120.400 -0.246 0.000 2.168 63 K HA 0.046 4.367 4.320 0.001 0.000 0.201 63 K C 2.027 178.550 176.600 -0.127 0.000 1.049 63 K CA 1.724 57.934 56.287 -0.128 0.000 0.974 63 K CB -0.817 31.638 32.500 -0.075 0.000 0.792 63 K HN 0.228 nan 8.250 nan 0.000 0.463 64 T N -1.763 112.689 114.554 -0.170 0.000 3.054 64 T HA 0.039 4.389 4.350 0.001 0.000 0.259 64 T C 0.806 175.432 174.700 -0.124 0.000 1.092 64 T CA 0.233 62.264 62.100 -0.115 0.000 1.121 64 T CB 0.232 69.050 68.868 -0.083 0.000 0.912 64 T HN 0.230 nan 8.240 nan 0.000 0.489 65 Q N 0.026 119.674 119.800 -0.252 0.000 2.385 65 Q HA -0.165 4.176 4.340 0.001 0.000 0.215 65 Q C -0.603 175.326 176.000 -0.117 0.000 0.671 65 Q CA 0.813 56.499 55.803 -0.194 0.000 1.335 65 Q CB -1.940 26.815 28.738 0.028 0.000 1.425 65 Q HN 0.681 nan 8.270 nan 0.000 0.781 66 D N 0.972 121.281 120.400 -0.152 0.000 2.472 66 D HA 0.096 4.736 4.640 0.001 0.000 0.248 66 D C -0.619 175.667 176.300 -0.024 0.000 1.174 66 D CA 1.169 55.162 54.000 -0.012 0.000 0.883 66 D CB 0.647 41.478 40.800 0.052 0.000 1.149 66 D HN 0.006 nan 8.370 nan 0.000 0.488 67 T N 4.308 118.937 114.554 0.126 0.000 2.861 67 T HA 0.639 4.990 4.350 0.001 0.000 0.287 67 T C -0.831 173.970 174.700 0.168 0.000 1.003 67 T CA -0.660 61.480 62.100 0.066 0.000 0.977 67 T CB 0.553 69.549 68.868 0.213 0.000 0.996 67 T HN 0.325 nan 8.240 nan 0.000 0.448 68 F N 0.090 119.994 119.950 -0.076 0.000 2.665 68 F HA 0.732 5.260 4.527 0.001 0.000 0.308 68 F C -1.928 173.845 175.800 -0.045 0.000 1.112 68 F CA -1.699 56.309 58.000 0.013 0.000 0.972 68 F CB 0.812 39.812 39.000 -0.001 0.000 1.295 68 F HN 0.416 nan 8.300 nan 0.000 0.440 69 Y N 0.432 120.936 120.300 0.341 0.000 2.487 69 Y HA 0.647 5.198 4.550 0.001 0.000 0.337 69 Y C -0.718 175.358 175.900 0.293 0.000 1.076 69 Y CA -0.468 57.812 58.100 0.299 0.000 1.115 69 Y CB 2.055 40.664 38.460 0.248 0.000 1.235 69 Y HN 0.659 nan 8.280 nan 0.000 0.468 70 D N 0.439 121.097 120.400 0.430 0.000 2.645 70 D HA 0.623 5.264 4.640 0.001 0.000 0.228 70 D C -1.496 174.994 176.300 0.316 0.000 1.148 70 D CA -0.617 53.593 54.000 0.349 0.000 0.860 70 D CB 2.480 43.453 40.800 0.287 0.000 1.548 70 D HN 0.345 nan 8.370 nan 0.000 0.460 71 V N -1.434 118.652 119.914 0.288 0.000 2.789 71 V HA 0.940 5.060 4.120 0.001 0.000 0.311 71 V C -0.836 175.404 176.094 0.244 0.000 1.073 71 V CA -0.443 61.997 62.300 0.234 0.000 0.921 71 V CB 1.939 33.861 31.823 0.166 0.000 1.009 71 V HN 0.533 nan 8.190 nan 0.000 0.426 72 S N 2.261 118.087 115.700 0.211 0.000 2.569 72 S HA 0.558 5.029 4.470 0.001 0.000 0.280 72 S C -1.001 173.649 174.600 0.083 0.000 1.111 72 S CA -0.688 57.611 58.200 0.165 0.000 0.887 72 S CB 1.980 65.286 63.200 0.177 0.000 1.095 72 S HN 0.900 nan 8.310 nan 0.000 0.476 73 E N 1.730 121.958 120.200 0.046 0.000 2.130 73 E HA 0.312 4.663 4.350 0.001 0.000 0.284 73 E C -1.184 175.408 176.600 -0.014 0.000 1.018 73 E CA -0.531 55.874 56.400 0.009 0.000 0.817 73 E CB 0.773 30.476 29.700 0.005 0.000 1.078 73 E HN 0.293 nan 8.360 nan 0.000 0.396 74 L N 3.842 125.039 121.223 -0.044 0.000 2.371 74 L HA 0.128 4.469 4.340 0.001 0.000 0.272 74 L C 0.407 177.290 176.870 0.022 0.000 1.124 74 L CA -0.011 54.812 54.840 -0.029 0.000 0.816 74 L CB 0.856 42.849 42.059 -0.110 0.000 1.129 74 L HN 0.320 nan 8.230 nan 0.000 0.448 75 Q N 1.935 121.777 119.800 0.071 0.000 2.282 75 Q HA 0.469 4.809 4.340 0.001 0.000 0.260 75 Q C -0.826 175.272 176.000 0.164 0.000 0.964 75 Q CA -0.747 55.101 55.803 0.076 0.000 0.880 75 Q CB 2.107 30.850 28.738 0.009 0.000 1.286 75 Q HN 0.314 nan 8.270 nan 0.000 0.445 76 V N 3.200 123.188 119.914 0.124 0.000 2.530 76 V HA 0.063 4.184 4.120 0.001 0.000 0.282 76 V C 1.038 177.095 176.094 -0.061 0.000 1.048 76 V CA -0.077 62.246 62.300 0.039 0.000 0.997 76 V CB 0.913 32.773 31.823 0.062 0.000 0.987 76 V HN 0.690 nan 8.190 nan 0.000 0.477 77 E N 2.343 122.448 120.200 -0.157 0.000 2.244 77 E HA 0.161 4.511 4.350 0.001 0.000 0.196 77 E C 0.672 177.200 176.600 -0.119 0.000 0.939 77 E CA 0.813 57.144 56.400 -0.114 0.000 0.884 77 E CB 0.755 30.395 29.700 -0.100 0.000 0.850 77 E HN 0.852 nan 8.360 nan 0.000 0.481 78 S N -0.678 114.909 115.700 -0.188 0.000 2.656 78 S HA 0.309 4.780 4.470 0.001 0.000 0.265 78 S C -1.060 173.440 174.600 -0.166 0.000 1.132 78 S CA -1.000 57.123 58.200 -0.130 0.000 0.819 78 S CB 0.906 64.051 63.200 -0.091 0.000 1.119 78 S HN 0.017 nan 8.310 nan 0.000 0.476 79 L N 2.189 123.384 121.223 -0.047 0.000 2.534 79 L HA 0.539 4.880 4.340 0.001 0.000 0.271 79 L C 1.414 178.276 176.870 -0.014 0.000 1.178 79 L CA 2.350 57.226 54.840 0.060 0.000 0.907 79 L CB -0.367 41.787 42.059 0.159 0.000 1.164 79 L HN 1.706 nan 8.230 nan 0.000 0.482 80 G N 3.066 111.856 108.800 -0.016 0.000 2.176 80 G HA2 -0.250 3.711 3.960 0.001 0.000 0.253 80 G HA3 -0.250 3.711 3.960 0.001 0.000 0.253 80 G C 0.429 175.099 174.900 -0.384 0.000 0.979 80 G CA 0.224 45.090 45.100 -0.391 0.000 0.641 80 G HN 0.570 nan 8.290 nan 0.000 0.530 81 K N -0.069 119.945 120.400 -0.643 0.000 2.463 81 K HA 0.617 4.938 4.320 0.001 0.000 0.255 81 K C -1.365 174.807 176.600 -0.714 0.000 0.942 81 K CA -0.567 55.452 56.287 -0.447 0.000 0.814 81 K CB 1.417 33.772 32.500 -0.242 0.000 1.122 81 K HN 0.182 nan 8.250 nan 0.000 0.425 82 Y N -0.265 120.135 120.300 0.166 0.000 2.545 82 Y HA 0.325 4.876 4.550 0.002 0.000 0.348 82 Y C 0.214 176.185 175.900 0.118 0.000 1.002 82 Y CA -0.830 57.355 58.100 0.143 0.000 1.039 82 Y CB 2.381 40.961 38.460 0.199 0.000 1.271 82 Y HN 0.294 nan 8.280 nan 0.000 0.467 83 T N 2.085 116.747 114.554 0.179 0.000 2.779 83 T HA 0.725 5.076 4.350 0.001 0.000 0.280 83 T C -0.734 173.962 174.700 -0.006 0.000 0.987 83 T CA -0.680 61.470 62.100 0.083 0.000 0.966 83 T CB 0.859 69.712 68.868 -0.025 0.000 0.933 83 T HN 0.700 nan 8.240 nan 0.000 0.442 84 A N 4.076 126.808 122.820 -0.145 0.000 2.323 84 A HA 0.528 4.849 4.320 0.001 0.000 0.305 84 A C 0.022 177.574 177.584 -0.053 0.000 1.275 84 A CA -0.869 51.011 52.037 -0.262 0.000 0.804 84 A CB 0.351 18.827 19.000 -0.873 0.000 1.152 84 A HN 0.747 nan 8.150 nan 0.000 0.487 85 N N 2.857 121.562 118.700 0.010 0.000 2.401 85 N HA 0.356 5.097 4.740 0.001 0.000 0.255 85 N C -0.668 174.890 175.510 0.080 0.000 1.110 85 N CA 0.345 53.407 53.050 0.021 0.000 0.949 85 N CB 0.586 39.048 38.487 -0.042 0.000 1.110 85 N HN 0.620 nan 8.380 nan 0.000 0.490 86 F N 0.737 120.777 119.950 0.149 0.000 2.377 86 F HA 0.552 5.080 4.527 0.001 0.000 0.328 86 F C 0.363 176.245 175.800 0.137 0.000 1.094 86 F CA -1.172 56.938 58.000 0.184 0.000 1.093 86 F CB 0.768 39.945 39.000 0.295 0.000 1.214 86 F HN 0.173 nan 8.300 nan 0.000 0.518 87 K N 1.641 122.248 120.400 0.345 0.000 2.345 87 K HA 0.414 4.734 4.320 0.001 0.000 0.255 87 K C -1.303 175.486 176.600 0.315 0.000 0.934 87 K CA -1.064 55.374 56.287 0.253 0.000 0.801 87 K CB 2.365 34.951 32.500 0.144 0.000 1.137 87 K HN 0.763 nan 8.250 nan 0.000 0.424 88 K N 2.692 123.263 120.400 0.286 0.000 2.322 88 K HA 0.155 4.476 4.320 0.001 0.000 0.283 88 K C -0.319 176.406 176.600 0.208 0.000 1.042 88 K CA -0.564 55.875 56.287 0.254 0.000 0.958 88 K CB 0.743 33.353 32.500 0.183 0.000 0.984 88 K HN 0.625 nan 8.250 nan 0.000 0.473 89 V N 0.463 120.521 119.914 0.239 0.000 3.102 89 V HA 0.457 4.578 4.120 0.001 0.000 0.312 89 V C -0.636 175.586 176.094 0.214 0.000 1.135 89 V CA -1.112 61.300 62.300 0.186 0.000 1.022 89 V CB 1.633 33.546 31.823 0.150 0.000 1.056 89 V HN 0.932 nan 8.190 nan 0.000 0.436 90 D N 1.230 121.708 120.400 0.131 0.000 2.414 90 D HA 0.171 4.812 4.640 0.001 0.000 0.251 90 D C 1.013 177.279 176.300 -0.058 0.000 1.252 90 D CA -0.030 54.037 54.000 0.112 0.000 0.999 90 D CB 0.606 41.450 40.800 0.074 0.000 1.093 90 D HN 0.833 nan 8.370 nan 0.000 0.515 91 K N -0.634 119.646 120.400 -0.200 0.000 2.362 91 K HA -0.098 4.223 4.320 0.001 0.000 0.200 91 K C 0.688 177.080 176.600 -0.346 0.000 1.046 91 K CA 1.138 57.049 56.287 -0.627 0.000 0.952 91 K CB -0.489 31.731 32.500 -0.467 0.000 0.753 91 K HN 0.351 nan 8.250 nan 0.000 0.466 92 N N 0.036 118.640 118.700 -0.160 0.000 2.336 92 N HA 0.088 4.828 4.740 0.001 0.000 0.189 92 N C 0.329 175.804 175.510 -0.059 0.000 1.113 92 N CA 0.249 53.243 53.050 -0.094 0.000 0.858 92 N CB 0.880 39.337 38.487 -0.051 0.000 0.970 92 N HN 0.478 nan 8.380 nan 0.000 0.471 93 G N 0.607 109.377 108.800 -0.049 0.000 2.157 93 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 93 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 93 G C -0.421 174.494 174.900 0.025 0.000 0.979 93 G CA -0.517 44.584 45.100 0.000 0.000 0.650 93 G HN 0.276 nan 8.290 nan 0.000 0.529 94 N N 0.496 119.209 118.700 0.022 0.000 2.513 94 N HA 0.341 5.081 4.740 0.001 0.000 0.268 94 N C 0.507 176.050 175.510 0.055 0.000 1.180 94 N CA -0.021 53.050 53.050 0.034 0.000 0.948 94 N CB 1.868 40.372 38.487 0.028 0.000 1.083 94 N HN 0.097 nan 8.380 nan 0.000 0.455 95 V N 3.125 123.072 119.914 0.054 0.000 2.555 95 V HA 0.025 4.145 4.120 0.001 0.000 0.286 95 V C 1.468 177.602 176.094 0.067 0.000 1.044 95 V CA 0.295 62.636 62.300 0.067 0.000 1.026 95 V CB 0.842 32.699 31.823 0.056 0.000 0.981 95 V HN 0.653 nan 8.190 nan 0.000 0.480 96 K N 3.133 123.584 120.400 0.084 0.000 2.287 96 K HA 0.288 4.608 4.320 0.001 0.000 0.199 96 K C -0.357 176.282 176.600 0.065 0.000 1.061 96 K CA 0.484 56.816 56.287 0.076 0.000 0.976 96 K CB 0.867 33.424 32.500 0.096 0.000 0.898 96 K HN 0.482 nan 8.250 nan 0.000 0.492 97 V N 1.699 121.660 119.914 0.078 0.000 2.524 97 V HA 0.391 4.511 4.120 0.001 0.000 0.297 97 V C -0.517 175.614 176.094 0.063 0.000 1.035 97 V CA -1.194 61.143 62.300 0.063 0.000 0.867 97 V CB 1.324 33.187 31.823 0.066 0.000 1.004 97 V HN 0.225 nan 8.190 nan 0.000 0.426 98 A N 4.201 127.042 122.820 0.035 0.000 2.346 98 A HA 0.643 4.963 4.320 0.001 0.000 0.252 98 A C 0.300 177.882 177.584 -0.003 0.000 1.089 98 A CA -0.260 51.791 52.037 0.024 0.000 0.797 98 A CB 0.467 19.474 19.000 0.013 0.000 1.047 98 A HN 0.778 nan 8.150 nan 0.000 0.494 99 V N 0.829 120.737 119.914 -0.009 0.000 2.694 99 V HA 0.328 4.449 4.120 0.001 0.000 0.306 99 V C 0.871 176.924 176.094 -0.070 0.000 1.054 99 V CA 1.172 63.440 62.300 -0.054 0.000 1.161 99 V CB 0.723 32.528 31.823 -0.030 0.000 0.916 99 V HN 1.018 nan 8.190 nan 0.000 0.490 100 T N 3.631 118.115 114.554 -0.118 0.000 2.923 100 T HA 0.644 4.995 4.350 0.001 0.000 0.311 100 T C -0.371 174.277 174.700 -0.087 0.000 1.183 100 T CA 0.029 62.078 62.100 -0.086 0.000 1.020 100 T CB 1.398 70.224 68.868 -0.071 0.000 1.165 100 T HN 1.106 nan 8.240 nan 0.000 0.482 101 A N 1.481 124.270 122.820 -0.051 0.000 2.511 101 A HA 0.547 4.867 4.320 0.001 0.000 0.242 101 A C 1.569 179.161 177.584 0.012 0.000 1.069 101 A CA 0.841 52.861 52.037 -0.028 0.000 0.763 101 A CB -0.901 18.079 19.000 -0.032 0.000 1.001 101 A HN 2.098 nan 8.150 nan 0.000 0.498 102 G N 1.866 110.728 108.800 0.104 0.000 2.232 102 G HA2 -0.208 3.753 3.960 0.001 0.000 0.226 102 G HA3 -0.208 3.753 3.960 0.001 0.000 0.226 102 G C 0.061 175.024 174.900 0.104 0.000 0.996 102 G CA 0.181 45.370 45.100 0.149 0.000 0.626 102 G HN 0.794 nan 8.290 nan 0.000 0.509 103 N N 1.008 119.694 118.700 -0.023 0.000 2.678 103 N HA 0.620 5.360 4.740 0.001 0.000 0.231 103 N C -0.670 174.639 175.510 -0.335 0.000 1.038 103 N CA -0.108 52.757 53.050 -0.310 0.000 0.932 103 N CB 0.373 38.447 38.487 -0.689 0.000 1.176 103 N HN 0.757 nan 8.380 nan 0.000 0.511 104 Y N -0.186 120.159 120.300 0.076 0.000 2.624 104 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 104 Y C -1.648 174.590 175.900 0.564 0.000 1.155 104 Y CA -1.671 56.571 58.100 0.237 0.000 1.046 104 Y CB 0.593 39.069 38.460 0.026 0.000 1.316 104 Y HN 0.246 nan 8.280 nan 0.000 0.457 105 Y N -0.347 120.264 120.300 0.518 0.000 2.485 105 Y HA 0.847 5.397 4.550 0.001 0.000 0.345 105 Y C -0.262 175.912 175.900 0.457 0.000 0.998 105 Y CA -1.010 57.300 58.100 0.350 0.000 1.059 105 Y CB 1.456 40.060 38.460 0.240 0.000 1.234 105 Y HN 0.861 nan 8.280 nan 0.000 0.461 106 T N -0.233 114.624 114.554 0.505 0.000 2.934 106 T HA 0.636 4.987 4.350 0.001 0.000 0.283 106 T C -1.327 173.699 174.700 0.543 0.000 1.005 106 T CA -0.477 61.880 62.100 0.428 0.000 1.041 106 T CB 1.438 70.524 68.868 0.363 0.000 1.042 106 T HN 0.694 nan 8.240 nan 0.000 0.505 107 F N 0.867 121.000 119.950 0.305 0.000 2.617 107 F HA 0.495 5.023 4.527 0.001 0.000 0.325 107 F C -0.880 175.060 175.800 0.232 0.000 1.179 107 F CA -0.366 57.825 58.000 0.318 0.000 0.965 107 F CB 1.886 41.138 39.000 0.419 0.000 1.232 107 F HN 0.768 nan 8.300 nan 0.000 0.461 108 T N 5.620 120.069 114.554 -0.176 0.000 2.792 108 T HA 0.458 4.809 4.350 0.001 0.000 0.280 108 T C -0.895 173.526 174.700 -0.466 0.000 0.990 108 T CA -0.577 61.398 62.100 -0.208 0.000 0.960 108 T CB 1.671 70.488 68.868 -0.084 0.000 0.939 108 T HN 0.273 nan 8.240 nan 0.000 0.439 109 V N 5.474 125.063 119.914 -0.541 0.000 2.320 109 V HA 0.177 4.298 4.120 0.001 0.000 0.265 109 V C 1.060 176.908 176.094 -0.410 0.000 1.048 109 V CA -0.157 61.752 62.300 -0.651 0.000 0.865 109 V CB 0.344 31.508 31.823 -1.098 0.000 1.043 109 V HN 0.960 nan 8.190 nan 0.000 0.474 110 M N 3.798 123.278 119.600 -0.199 0.000 2.334 110 M HA 0.133 4.614 4.480 0.001 0.000 0.266 110 M C 0.223 176.559 176.300 0.060 0.000 1.082 110 M CA 1.462 56.735 55.300 -0.046 0.000 1.141 110 M CB 0.248 32.875 32.600 0.046 0.000 1.380 110 M HN 0.632 nan 8.290 nan 0.000 0.440 111 Y N -0.450 119.803 120.300 -0.079 0.000 2.519 111 Y HA 0.629 5.179 4.550 0.001 0.000 0.336 111 Y C -1.896 174.009 175.900 0.009 0.000 1.089 111 Y CA -1.405 56.686 58.100 -0.014 0.000 1.025 111 Y CB 1.339 39.790 38.460 -0.015 0.000 1.318 111 Y HN -0.086 nan 8.280 nan 0.000 0.452 112 A N 4.224 126.507 122.820 -0.894 0.000 2.589 112 A HA 0.680 5.000 4.320 0.001 0.000 0.296 112 A C -1.828 175.390 177.584 -0.610 0.000 1.062 112 A CA -0.214 51.512 52.037 -0.518 0.000 0.686 112 A CB 1.432 20.465 19.000 0.055 0.000 1.282 112 A HN 0.851 nan 8.150 nan 0.000 0.404 113 D N -0.623 119.663 120.400 -0.190 0.000 2.904 113 D HA 0.376 5.017 4.640 0.001 0.000 0.290 113 D C -0.197 176.215 176.300 0.188 0.000 1.180 113 D CA -0.265 53.739 54.000 0.008 0.000 1.065 113 D CB 0.199 41.046 40.800 0.079 0.000 1.386 113 D HN 0.195 nan 8.370 nan 0.000 0.599 114 D N -0.873 119.608 120.400 0.135 0.000 2.348 114 D HA -0.005 4.635 4.640 0.001 0.000 0.216 114 D C 0.685 177.042 176.300 0.095 0.000 0.970 114 D CA 0.837 54.901 54.000 0.105 0.000 0.889 114 D CB 0.240 41.063 40.800 0.040 0.000 0.912 114 D HN 0.204 nan 8.370 nan 0.000 0.524 115 S N -0.699 115.112 115.700 0.186 0.000 2.589 115 S HA 0.068 4.539 4.470 0.001 0.000 0.235 115 S C 0.597 175.451 174.600 0.424 0.000 1.051 115 S CA -0.396 57.910 58.200 0.176 0.000 0.978 115 S CB 1.008 64.281 63.200 0.123 0.000 0.929 115 S HN 0.237 nan 8.310 nan 0.000 0.523 116 S N 0.542 116.557 115.700 0.525 0.000 2.588 116 S HA 0.935 5.406 4.470 0.001 0.000 0.275 116 S C -0.904 173.859 174.600 0.272 0.000 1.130 116 S CA -0.632 57.841 58.200 0.455 0.000 0.855 116 S CB 2.106 65.490 63.200 0.307 0.000 1.116 116 S HN 0.417 nan 8.310 nan 0.000 0.472 117 A N 0.393 123.267 122.820 0.089 0.000 2.610 117 A HA 0.806 5.126 4.320 0.001 0.000 0.291 117 A C -2.031 175.581 177.584 0.046 0.000 1.086 117 A CA -0.724 51.290 52.037 -0.039 0.000 0.677 117 A CB 1.480 20.206 19.000 -0.457 0.000 1.278 117 A HN 1.534 nan 8.150 nan 0.000 0.414 118 L N 1.956 123.223 121.223 0.074 0.000 2.349 118 L HA 0.845 5.186 4.340 0.001 0.000 0.278 118 L C -0.721 176.146 176.870 -0.005 0.000 0.996 118 L CA -0.398 54.492 54.840 0.084 0.000 0.825 118 L CB 1.154 43.284 42.059 0.120 0.000 1.243 118 L HN 0.783 nan 8.230 nan 0.000 0.412 119 I N 0.904 121.464 120.570 -0.017 0.000 2.846 119 I HA 0.578 4.748 4.170 0.001 0.000 0.307 119 I C -1.128 174.984 176.117 -0.007 0.000 1.053 119 I CA -0.680 60.507 61.300 -0.188 0.000 1.050 119 I CB 2.037 39.731 38.000 -0.509 0.000 1.239 119 I HN 0.703 nan 8.210 nan 0.000 0.439 120 H N 2.381 121.323 119.070 -0.213 0.000 2.492 120 H HA 0.553 5.110 4.556 0.001 0.000 0.345 120 H C -1.635 173.546 175.328 -0.245 0.000 1.136 120 H CA -0.220 55.663 56.048 -0.275 0.000 1.202 120 H CB 2.191 31.791 29.762 -0.270 0.000 1.524 120 H HN 0.853 nan 8.280 nan 0.000 0.506 121 T N 3.416 117.445 114.554 -0.876 0.000 2.912 121 T HA 0.348 4.698 4.350 0.001 0.000 0.299 121 T C -1.424 172.945 174.700 -0.553 0.000 1.052 121 T CA -0.535 61.323 62.100 -0.403 0.000 0.996 121 T CB 0.384 69.195 68.868 -0.096 0.000 1.070 121 T HN 0.681 nan 8.240 nan 0.000 0.465 122 c N 6.873 125.403 118.600 -0.117 0.000 2.316 122 c HA 0.785 5.356 4.570 0.001 0.000 0.324 122 c C -0.525 173.562 174.090 -0.006 0.000 1.226 122 c CA -0.885 55.397 56.329 -0.080 0.000 1.450 122 c CB -0.950 41.620 42.510 0.099 0.000 2.123 122 c HN 0.919 nan 8.230 nan 0.000 0.454 123 L N 7.397 128.536 121.223 -0.140 0.000 2.292 123 L HA 0.585 4.926 4.340 0.001 0.000 0.284 123 L C -0.299 176.366 176.870 -0.342 0.000 1.065 123 L CA 0.554 55.337 54.840 -0.095 0.000 0.806 123 L CB 0.489 42.482 42.059 -0.109 0.000 1.175 123 L HN 0.672 nan 8.230 nan 0.000 0.431 124 H N 5.420 124.388 119.070 -0.170 0.000 2.547 124 H HA 0.397 4.953 4.556 0.000 0.000 0.342 124 H C -0.944 174.358 175.328 -0.043 0.000 1.048 124 H CA -0.756 55.145 56.048 -0.245 0.000 1.204 124 H CB 1.854 31.195 29.762 -0.702 0.000 1.493 124 H HN 0.489 nan 8.280 nan 0.000 0.511 125 K N 2.795 123.249 120.400 0.091 0.000 2.761 125 K HA 0.317 4.637 4.320 0.001 0.000 0.257 125 K C 0.358 176.995 176.600 0.061 0.000 1.053 125 K CA 0.162 56.529 56.287 0.133 0.000 1.035 125 K CB 0.823 33.438 32.500 0.190 0.000 1.267 125 K HN 0.955 nan 8.250 nan 0.000 0.505 126 G N 3.933 112.762 108.800 0.049 0.000 2.583 126 G HA2 -0.426 3.534 3.960 0.001 0.000 0.292 126 G HA3 -0.426 3.534 3.960 0.001 0.000 0.292 126 G C 0.227 175.147 174.900 0.033 0.000 1.203 126 G CA 0.429 45.547 45.100 0.031 0.000 0.987 126 G HN 0.860 nan 8.290 nan 0.000 0.554 127 N N 0.410 119.121 118.700 0.019 0.000 2.362 127 N HA 0.127 4.868 4.740 0.001 0.000 0.204 127 N C 0.664 176.178 175.510 0.007 0.000 1.166 127 N CA 0.143 53.203 53.050 0.016 0.000 0.831 127 N CB 0.377 38.870 38.487 0.010 0.000 1.008 127 N HN 0.567 nan 8.380 nan 0.000 0.472 128 K N 1.844 122.245 120.400 0.001 0.000 2.118 128 K HA 0.054 4.375 4.320 0.001 0.000 0.264 128 K C -0.607 175.976 176.600 -0.028 0.000 1.000 128 K CA -0.593 55.683 56.287 -0.018 0.000 0.929 128 K CB 0.758 33.240 32.500 -0.030 0.000 1.021 128 K HN 0.229 nan 8.250 nan 0.000 0.463 129 D N 4.753 125.130 120.400 -0.038 0.000 2.317 129 D HA 0.131 4.771 4.640 0.001 0.000 0.234 129 D C 0.399 176.654 176.300 -0.075 0.000 1.112 129 D CA -0.210 53.761 54.000 -0.048 0.000 0.840 129 D CB 1.433 42.214 40.800 -0.032 0.000 1.078 129 D HN 0.382 nan 8.370 nan 0.000 0.486 130 L N 1.491 122.647 121.223 -0.112 0.000 2.691 130 L HA 0.371 4.712 4.340 0.001 0.000 0.185 130 L C 1.150 177.941 176.870 -0.133 0.000 1.081 130 L CA 0.537 55.298 54.840 -0.131 0.000 0.865 130 L CB 0.122 42.078 42.059 -0.171 0.000 1.370 130 L HN 0.785 nan 8.230 nan 0.000 0.488 131 G N 0.341 109.046 108.800 -0.159 0.000 2.592 131 G HA2 -0.152 3.808 3.960 0.001 0.000 0.684 131 G HA3 -0.152 3.808 3.960 0.001 0.000 0.684 131 G C -1.602 173.204 174.900 -0.157 0.000 1.291 131 G CA -0.667 44.357 45.100 -0.126 0.000 0.891 131 G HN 0.185 nan 8.290 nan 0.000 0.544 132 D N -0.753 119.571 120.400 -0.126 0.000 2.304 132 D HA 0.604 5.245 4.640 0.001 0.000 0.247 132 D C 0.368 176.497 176.300 -0.284 0.000 1.089 132 D CA 0.137 54.006 54.000 -0.219 0.000 0.910 132 D CB 1.813 42.561 40.800 -0.087 0.000 1.199 132 D HN 0.633 nan 8.370 nan 0.000 0.426 133 L N 1.909 122.848 121.223 -0.473 0.000 2.470 133 L HA 0.418 4.759 4.340 0.001 0.000 0.268 133 L C -1.796 174.836 176.870 -0.396 0.000 0.964 133 L CA -0.652 54.000 54.840 -0.314 0.000 0.839 133 L CB 0.898 42.825 42.059 -0.220 0.000 1.276 133 L HN 0.381 nan 8.230 nan 0.000 0.403 134 Y N 3.330 123.576 120.300 -0.089 0.000 2.387 134 Y HA 0.817 5.367 4.550 0.000 0.000 0.330 134 Y C 0.309 176.292 175.900 0.140 0.000 1.133 134 Y CA -0.358 57.761 58.100 0.032 0.000 1.152 134 Y CB 2.156 40.684 38.460 0.113 0.000 1.215 134 Y HN 0.645 nan 8.280 nan 0.000 0.466 135 A N 1.676 124.714 122.820 0.364 0.000 2.455 135 A HA 0.691 5.011 4.320 0.001 0.000 0.300 135 A C -1.671 176.113 177.584 0.333 0.000 1.040 135 A CA -0.709 51.546 52.037 0.362 0.000 0.697 135 A CB 0.944 20.063 19.000 0.198 0.000 1.265 135 A HN 0.489 nan 8.150 nan 0.000 0.407 136 V N 3.541 123.674 119.914 0.365 0.000 2.461 136 V HA 0.383 4.503 4.120 0.001 0.000 0.275 136 V C -0.058 176.165 176.094 0.215 0.000 1.047 136 V CA 0.092 62.531 62.300 0.231 0.000 0.955 136 V CB 0.652 32.598 31.823 0.206 0.000 0.988 136 V HN 0.706 nan 8.190 nan 0.000 0.471 137 L N 4.876 126.194 121.223 0.159 0.000 2.322 137 L HA 0.709 5.049 4.340 0.001 0.000 0.269 137 L C -0.063 177.012 176.870 0.342 0.000 1.012 137 L CA -0.557 54.415 54.840 0.219 0.000 0.815 137 L CB 1.719 43.814 42.059 0.060 0.000 1.295 137 L HN 0.564 nan 8.230 nan 0.000 0.438 138 N N 0.160 119.147 118.700 0.479 0.000 2.331 138 N HA 0.289 5.030 4.740 0.001 0.000 0.280 138 N C 0.059 175.821 175.510 0.420 0.000 1.155 138 N CA -0.612 52.718 53.050 0.468 0.000 0.822 138 N CB 2.519 41.174 38.487 0.281 0.000 1.619 138 N HN 0.513 nan 8.380 nan 0.000 0.476 139 R N 0.487 121.083 120.500 0.160 0.000 2.189 139 R HA 0.004 4.344 4.340 0.001 0.000 0.223 139 R C 0.282 176.673 176.300 0.151 0.000 1.092 139 R CA 0.670 56.719 56.100 -0.085 0.000 0.989 139 R CB -0.806 29.335 30.300 -0.264 0.000 0.876 139 R HN 0.480 nan 8.270 nan 0.000 0.457 140 N N 1.587 120.381 118.700 0.155 0.000 2.424 140 N HA 0.008 4.749 4.740 0.001 0.000 0.271 140 N C 0.748 176.266 175.510 0.012 0.000 0.985 140 N CA -0.082 53.013 53.050 0.076 0.000 0.921 140 N CB 1.470 39.978 38.487 0.035 0.000 1.149 140 N HN 0.081 nan 8.380 nan 0.000 0.492 141 K N 2.034 122.236 120.400 -0.331 0.000 2.280 141 K HA -0.047 4.273 4.320 0.001 0.000 0.202 141 K C -0.219 176.311 176.600 -0.117 0.000 1.047 141 K CA 1.254 57.250 56.287 -0.485 0.000 0.942 141 K CB 0.298 32.222 32.500 -0.960 0.000 0.739 141 K HN 0.366 nan 8.250 nan 0.000 0.457 142 D N 0.908 121.268 120.400 -0.067 0.000 2.395 142 D HA 0.130 4.771 4.640 0.001 0.000 0.213 142 D C -0.309 176.009 176.300 0.030 0.000 1.110 142 D CA 0.029 54.027 54.000 -0.004 0.000 0.835 142 D CB 0.779 41.572 40.800 -0.012 0.000 0.965 142 D HN 0.347 nan 8.370 nan 0.000 0.505 143 A N 1.150 123.997 122.820 0.045 0.000 2.454 143 A HA 0.518 4.838 4.320 0.001 0.000 0.260 143 A C 0.619 178.247 177.584 0.074 0.000 1.106 143 A CA -0.326 51.746 52.037 0.058 0.000 0.780 143 A CB 0.431 19.474 19.000 0.073 0.000 1.044 143 A HN 0.162 nan 8.150 nan 0.000 0.498 144 A N 2.464 125.318 122.820 0.057 0.000 2.462 144 A HA 0.532 4.853 4.320 0.001 0.000 0.243 144 A C 0.959 178.563 177.584 0.032 0.000 1.076 144 A CA 0.206 52.280 52.037 0.062 0.000 0.773 144 A CB -0.165 18.863 19.000 0.047 0.000 1.010 144 A HN 2.207 nan 8.150 nan 0.000 0.493 145 A N 2.292 125.120 122.820 0.013 0.000 2.545 145 A HA 0.478 4.798 4.320 0.001 0.000 0.253 145 A C 0.988 178.467 177.584 -0.175 0.000 1.074 145 A CA 0.482 52.442 52.037 -0.128 0.000 0.760 145 A CB -0.635 18.147 19.000 -0.363 0.000 1.005 145 A HN 1.604 nan 8.150 nan 0.000 0.506 146 G N 0.826 109.547 108.800 -0.133 0.000 2.543 146 G HA2 0.370 4.330 3.960 0.001 0.000 0.290 146 G HA3 0.370 4.330 3.960 0.001 0.000 0.290 146 G C 0.337 175.128 174.900 -0.183 0.000 1.310 146 G CA -0.193 44.838 45.100 -0.114 0.000 1.025 146 G HN 0.653 nan 8.290 nan 0.000 0.502 147 D N -0.490 119.825 120.400 -0.141 0.000 2.178 147 D HA -0.073 4.568 4.640 0.001 0.000 0.202 147 D C 2.300 178.477 176.300 -0.206 0.000 0.974 147 D CA 0.768 54.669 54.000 -0.166 0.000 0.841 147 D CB 0.195 40.929 40.800 -0.109 0.000 0.953 147 D HN 0.360 nan 8.370 nan 0.000 0.478 148 K N 0.649 120.940 120.400 -0.180 0.000 2.001 148 K HA -0.125 4.195 4.320 0.001 0.000 0.214 148 K C 2.146 178.432 176.600 -0.523 0.000 1.050 148 K CA 0.841 56.957 56.287 -0.285 0.000 0.934 148 K CB -0.523 31.913 32.500 -0.107 0.000 0.718 148 K HN 0.006 nan 8.250 nan 0.000 0.443 149 V N 1.824 121.511 119.914 -0.377 0.000 2.591 149 V HA -0.169 3.951 4.120 0.001 0.000 0.249 149 V C 1.839 177.678 176.094 -0.425 0.000 1.053 149 V CA 1.554 63.617 62.300 -0.395 0.000 1.068 149 V CB -0.196 31.541 31.823 -0.144 0.000 0.689 149 V HN 0.283 nan 8.190 nan 0.000 0.462 150 K N -0.325 119.797 120.400 -0.463 0.000 2.155 150 K HA -0.077 4.243 4.320 0.001 0.000 0.203 150 K C 2.303 178.701 176.600 -0.337 0.000 1.052 150 K CA 1.483 57.453 56.287 -0.528 0.000 0.948 150 K CB -0.236 31.914 32.500 -0.585 0.000 0.728 150 K HN 0.413 nan 8.250 nan 0.000 0.448 151 S N 1.142 116.664 115.700 -0.297 0.000 2.382 151 S HA -0.131 4.340 4.470 0.001 0.000 0.228 151 S C 2.111 176.575 174.600 -0.227 0.000 1.027 151 S CA 1.209 59.274 58.200 -0.225 0.000 0.991 151 S CB -0.147 62.931 63.200 -0.203 0.000 0.823 151 S HN 0.423 nan 8.310 nan 0.000 0.469 152 A N 1.027 123.654 122.820 -0.321 0.000 1.969 152 A HA -0.011 4.309 4.320 0.001 0.000 0.218 152 A C 2.284 179.774 177.584 -0.156 0.000 1.169 152 A CA 1.183 53.071 52.037 -0.248 0.000 0.635 152 A CB -0.754 18.048 19.000 -0.331 0.000 0.810 152 A HN 0.340 nan 8.150 nan 0.000 0.445 153 V N -0.326 119.472 119.914 -0.193 0.000 2.287 153 V HA -0.238 3.883 4.120 0.001 0.000 0.248 153 V C 2.840 178.876 176.094 -0.096 0.000 1.053 153 V CA 2.379 64.590 62.300 -0.149 0.000 1.027 153 V CB -0.861 30.818 31.823 -0.241 0.000 0.646 153 V HN 0.682 nan 8.190 nan 0.000 0.447 154 S N 0.026 115.664 115.700 -0.103 0.000 2.368 154 S HA -0.185 4.286 4.470 0.001 0.000 0.225 154 S C 2.075 176.640 174.600 -0.057 0.000 1.030 154 S CA 1.601 59.762 58.200 -0.065 0.000 0.999 154 S CB -0.366 62.792 63.200 -0.069 0.000 0.844 154 S HN 0.617 nan 8.310 nan 0.000 0.459 155 A N 0.704 123.483 122.820 -0.069 0.000 2.070 155 A HA 0.329 4.650 4.320 0.001 0.000 0.220 155 A C 2.106 179.669 177.584 -0.035 0.000 1.159 155 A CA 1.453 53.461 52.037 -0.048 0.000 0.656 155 A CB -0.884 18.086 19.000 -0.050 0.000 0.800 155 A HN 0.780 nan 8.150 nan 0.000 0.453 156 A N -1.412 121.382 122.820 -0.044 0.000 2.302 156 A HA 0.375 4.696 4.320 0.001 0.000 0.219 156 A C 1.014 178.571 177.584 -0.046 0.000 1.243 156 A CA 0.988 53.002 52.037 -0.039 0.000 0.856 156 A CB -0.902 18.064 19.000 -0.056 0.000 0.893 156 A HN 0.830 nan 8.150 nan 0.000 0.491 157 T N -0.744 113.787 114.554 -0.037 0.000 4.131 157 T HA -0.156 4.194 4.350 0.001 0.000 0.347 157 T C -0.073 174.607 174.700 -0.032 0.000 0.755 157 T CA 1.247 63.331 62.100 -0.027 0.000 1.936 157 T CB -2.233 66.626 68.868 -0.015 0.000 1.861 157 T HN 0.442 nan 8.240 nan 0.000 0.863 158 L N -0.232 120.970 121.223 -0.035 0.000 2.301 158 L HA 0.800 5.141 4.340 0.001 0.000 0.264 158 L C 0.148 177.051 176.870 0.055 0.000 1.016 158 L CA -1.172 53.664 54.840 -0.007 0.000 0.821 158 L CB 1.767 43.807 42.059 -0.032 0.000 1.346 158 L HN 0.013 nan 8.230 nan 0.000 0.429 159 E N 0.245 120.508 120.200 0.105 0.000 2.129 159 E HA 0.156 4.506 4.350 0.001 0.000 0.268 159 E C 0.055 176.780 176.600 0.208 0.000 0.900 159 E CA -0.446 56.021 56.400 0.112 0.000 0.755 159 E CB 0.978 30.716 29.700 0.063 0.000 1.117 159 E HN 0.374 nan 8.360 nan 0.000 0.410 160 F N 3.703 123.637 119.950 -0.026 0.000 2.202 160 F HA -0.186 4.341 4.527 0.001 0.000 0.301 160 F C 1.921 177.743 175.800 0.036 0.000 1.082 160 F CA 2.058 59.979 58.000 -0.132 0.000 1.313 160 F CB -0.137 38.707 39.000 -0.261 0.000 1.024 160 F HN 0.560 nan 8.300 nan 0.000 0.495 161 S N -0.803 114.888 115.700 -0.016 0.000 2.469 161 S HA -0.197 4.274 4.470 0.001 0.000 0.238 161 S C 1.804 176.337 174.600 -0.113 0.000 0.998 161 S CA 1.126 59.265 58.200 -0.101 0.000 0.957 161 S CB -0.517 62.673 63.200 -0.017 0.000 0.764 161 S HN 0.429 nan 8.310 nan 0.000 0.514 162 K N -0.022 120.361 120.400 -0.028 0.000 2.365 162 K HA 0.292 4.613 4.320 0.001 0.000 0.197 162 K C -0.279 176.258 176.600 -0.105 0.000 1.042 162 K CA -0.009 56.247 56.287 -0.051 0.000 0.987 162 K CB -0.102 32.381 32.500 -0.029 0.000 0.779 162 K HN 0.318 nan 8.250 nan 0.000 0.484 163 F N 1.139 120.854 119.950 -0.391 0.000 2.459 163 F HA 0.084 4.611 4.527 0.001 0.000 0.346 163 F C 0.777 176.286 175.800 -0.485 0.000 1.128 163 F CA -0.901 56.842 58.000 -0.428 0.000 1.268 163 F CB 0.342 39.047 39.000 -0.492 0.000 1.161 163 F HN -0.176 nan 8.300 nan 0.000 0.583 164 I N 1.975 122.269 120.570 -0.460 0.000 2.353 164 I HA 0.127 4.298 4.170 0.001 0.000 0.293 164 I C 0.369 176.253 176.117 -0.388 0.000 0.992 164 I CA -0.441 60.548 61.300 -0.519 0.000 1.268 164 I CB 0.892 38.430 38.000 -0.771 0.000 1.387 164 I HN 0.413 nan 8.210 nan 0.000 0.478 165 S N 3.402 119.012 115.700 -0.150 0.000 2.584 165 S HA 0.267 4.738 4.470 0.001 0.000 0.273 165 S C 1.177 175.847 174.600 0.117 0.000 1.311 165 S CA -0.188 58.021 58.200 0.015 0.000 1.034 165 S CB 0.592 63.810 63.200 0.030 0.000 0.939 165 S HN 0.779 nan 8.310 nan 0.000 0.513 166 T N 1.043 115.724 114.554 0.211 0.000 3.069 166 T HA 0.139 4.490 4.350 0.001 0.000 0.252 166 T C 1.358 176.158 174.700 0.167 0.000 1.053 166 T CA 0.025 62.270 62.100 0.242 0.000 0.964 166 T CB -0.138 68.914 68.868 0.306 0.000 1.005 166 T HN 0.771 nan 8.240 nan 0.000 0.532 167 K N 1.739 122.219 120.400 0.133 0.000 2.283 167 K HA -0.093 4.228 4.320 0.001 0.000 0.202 167 K C 1.483 178.127 176.600 0.073 0.000 1.048 167 K CA 1.423 57.773 56.287 0.104 0.000 0.948 167 K CB -0.248 32.306 32.500 0.090 0.000 0.742 167 K HN 0.450 nan 8.250 nan 0.000 0.458 168 E N 1.433 121.674 120.200 0.068 0.000 2.285 168 E HA -0.067 4.284 4.350 0.001 0.000 0.194 168 E C 0.777 177.404 176.600 0.045 0.000 0.997 168 E CA 1.055 57.484 56.400 0.048 0.000 0.845 168 E CB -0.375 29.350 29.700 0.042 0.000 0.782 168 E HN 0.528 nan 8.360 nan 0.000 0.491 169 N N 0.752 119.488 118.700 0.060 0.000 2.521 169 N HA 0.019 4.759 4.740 0.001 0.000 0.188 169 N C -0.368 175.162 175.510 0.034 0.000 1.146 169 N CA 0.205 53.283 53.050 0.047 0.000 0.893 169 N CB -0.108 38.414 38.487 0.059 0.000 0.975 169 N HN 0.090 nan 8.380 nan 0.000 0.451 170 N N -0.215 118.500 118.700 0.026 0.000 2.754 170 N HA -0.162 4.579 4.740 0.001 0.000 0.248 170 N C -1.147 174.339 175.510 -0.041 0.000 1.093 170 N CA 0.166 53.216 53.050 -0.000 0.000 0.699 170 N CB -1.478 37.011 38.487 0.003 0.000 1.016 170 N HN 0.293 nan 8.380 nan 0.000 0.552 171 c N 0.716 119.277 118.600 -0.064 0.000 2.634 171 c HA 0.512 5.083 4.570 0.001 0.000 0.418 171 c C 1.295 175.123 174.090 -0.437 0.000 1.373 171 c CA -0.320 55.856 56.329 -0.254 0.000 1.756 171 c CB -0.781 41.573 42.510 -0.261 0.000 2.589 171 c HN 0.497 nan 8.230 nan 0.000 0.602 172 A N 3.461 125.963 122.820 -0.530 0.000 2.342 172 A HA 0.819 5.140 4.320 0.001 0.000 0.323 172 A C -1.207 176.012 177.584 -0.609 0.000 1.125 172 A CA -0.404 51.364 52.037 -0.448 0.000 0.785 172 A CB 0.607 19.460 19.000 -0.245 0.000 1.221 172 A HN 0.801 nan 8.150 nan 0.000 0.463 173 Y N 0.249 120.496 120.300 -0.088 0.000 2.468 173 Y HA 0.445 4.996 4.550 0.001 0.000 0.342 173 Y C -0.002 175.803 175.900 -0.158 0.000 1.021 173 Y CA -0.845 57.160 58.100 -0.158 0.000 1.079 173 Y CB 1.799 40.303 38.460 0.074 0.000 1.226 173 Y HN 0.637 nan 8.280 nan 0.000 0.460 174 D N 1.573 121.913 120.400 -0.101 0.000 2.500 174 D HA 0.147 4.787 4.640 0.001 0.000 0.219 174 D C 0.354 176.653 176.300 -0.002 0.000 1.137 174 D CA 0.230 54.204 54.000 -0.044 0.000 0.946 174 D CB -0.143 40.622 40.800 -0.058 0.000 1.022 174 D HN 0.685 nan 8.370 nan 0.000 0.518 175 N N 1.882 120.604 118.700 0.037 0.000 2.149 175 N HA -0.150 4.591 4.740 0.001 0.000 0.188 175 N C 0.705 176.204 175.510 -0.019 0.000 1.019 175 N CA 0.779 53.835 53.050 0.011 0.000 0.857 175 N CB 0.362 38.866 38.487 0.028 0.000 0.997 175 N HN 0.484 nan 8.380 nan 0.000 0.426 176 D N 0.415 120.803 120.400 -0.019 0.000 2.117 176 D HA -0.066 4.575 4.640 0.001 0.000 0.198 176 D C 1.886 178.159 176.300 -0.045 0.000 0.982 176 D CA 0.934 54.915 54.000 -0.032 0.000 0.828 176 D CB -0.201 40.581 40.800 -0.030 0.000 0.967 176 D HN 0.111 nan 8.370 nan 0.000 0.464 177 S N 0.784 116.448 115.700 -0.060 0.000 2.368 177 S HA -0.071 4.399 4.470 0.001 0.000 0.225 177 S C 2.260 176.818 174.600 -0.069 0.000 1.030 177 S CA 0.438 58.570 58.200 -0.113 0.000 0.999 177 S CB -0.210 62.854 63.200 -0.227 0.000 0.844 177 S HN 0.218 nan 8.310 nan 0.000 0.459 178 L N 0.996 122.222 121.223 0.005 0.000 2.046 178 L HA -0.140 4.200 4.340 0.001 0.000 0.208 178 L C 2.435 179.311 176.870 0.010 0.000 1.077 178 L CA 1.291 56.163 54.840 0.053 0.000 0.747 178 L CB -0.353 41.734 42.059 0.046 0.000 0.896 178 L HN 0.248 nan 8.230 nan 0.000 0.432 179 K N -0.361 120.026 120.400 -0.022 0.000 2.057 179 K HA -0.129 4.191 4.320 0.001 0.000 0.206 179 K C 2.292 178.882 176.600 -0.017 0.000 1.050 179 K CA 1.647 57.918 56.287 -0.027 0.000 0.935 179 K CB -0.134 32.341 32.500 -0.042 0.000 0.715 179 K HN 0.361 nan 8.250 nan 0.000 0.439 180 S N 1.152 116.836 115.700 -0.026 0.000 2.428 180 S HA -0.046 4.425 4.470 0.001 0.000 0.230 180 S C 1.967 176.558 174.600 -0.015 0.000 1.014 180 S CA 0.596 58.782 58.200 -0.025 0.000 0.957 180 S CB -0.443 62.734 63.200 -0.038 0.000 0.784 180 S HN 0.174 nan 8.310 nan 0.000 0.499 181 L N 0.820 122.035 121.223 -0.014 0.000 2.191 181 L HA -0.014 4.326 4.340 0.001 0.000 0.212 181 L C 2.345 179.237 176.870 0.037 0.000 1.103 181 L CA 0.864 55.711 54.840 0.010 0.000 0.769 181 L CB -0.637 41.440 42.059 0.030 0.000 0.908 181 L HN 0.347 nan 8.230 nan 0.000 0.438 182 L N -0.320 120.925 121.223 0.035 0.000 2.189 182 L HA -0.211 4.129 4.340 0.001 0.000 0.214 182 L C 2.478 179.367 176.870 0.032 0.000 1.097 182 L CA 1.818 56.683 54.840 0.042 0.000 0.764 182 L CB -0.797 41.283 42.059 0.036 0.000 0.900 182 L HN 0.474 nan 8.230 nan 0.000 0.436 183 T N -4.480 110.086 114.554 0.020 0.000 3.107 183 T HA 0.094 4.445 4.350 0.001 0.000 0.249 183 T C 0.886 175.597 174.700 0.018 0.000 1.096 183 T CA -0.229 61.880 62.100 0.015 0.000 1.012 183 T CB 0.220 69.092 68.868 0.006 0.000 0.977 183 T HN -0.031 nan 8.240 nan 0.000 0.527 184 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 32.515 32.500 0.025 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543