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 1sxx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKAA 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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 c N 1.951 120.538 118.600 -0.022 0.000 2.539 2 c HA 0.574 5.145 4.570 0.001 0.000 0.392 2 c C 1.891 176.006 174.090 0.043 0.000 1.269 2 c CA 0.976 57.310 56.329 0.009 0.000 2.250 2 c CB 0.676 43.201 42.510 0.025 0.000 2.584 2 c HN 0.841 nan 8.230 nan 0.000 0.589 3 T N -2.041 112.544 114.554 0.051 0.000 3.041 3 T HA 0.179 4.530 4.350 0.001 0.000 0.276 3 T C 0.039 174.757 174.700 0.031 0.000 0.948 3 T CA -0.086 62.039 62.100 0.042 0.000 0.885 3 T CB 0.113 69.004 68.868 0.038 0.000 1.175 3 T HN 0.531 nan 8.240 nan 0.000 0.529 4 K N 2.929 123.340 120.400 0.019 0.000 2.206 4 K HA 0.452 4.772 4.320 0.001 0.000 0.264 4 K C -1.007 175.498 176.600 -0.159 0.000 0.967 4 K CA -0.619 55.631 56.287 -0.062 0.000 0.844 4 K CB 1.542 33.999 32.500 -0.073 0.000 1.099 4 K HN 0.093 nan 8.250 nan 0.000 0.441 5 N N 1.996 120.629 118.700 -0.111 0.000 2.602 5 N HA 0.136 4.877 4.740 0.001 0.000 0.238 5 N C -0.946 174.470 175.510 -0.157 0.000 1.084 5 N CA -0.246 52.733 53.050 -0.119 0.000 0.952 5 N CB 0.363 38.817 38.487 -0.055 0.000 1.244 5 N HN 0.592 nan 8.380 nan 0.000 0.512 6 A N 3.975 126.622 122.820 -0.287 0.000 2.477 6 A HA 0.295 4.616 4.320 0.001 0.000 0.246 6 A C 0.262 177.774 177.584 -0.119 0.000 1.078 6 A CA -0.244 51.662 52.037 -0.219 0.000 0.770 6 A CB 0.094 18.894 19.000 -0.334 0.000 1.011 6 A HN 0.593 nan 8.150 nan 0.000 0.494 7 I N 2.082 122.611 120.570 -0.068 0.000 2.342 7 I HA 0.348 4.518 4.170 0.001 0.000 0.291 7 I C 1.027 177.104 176.117 -0.068 0.000 1.010 7 I CA -0.205 61.061 61.300 -0.057 0.000 1.308 7 I CB 0.533 38.516 38.000 -0.029 0.000 1.400 7 I HN 0.736 nan 8.210 nan 0.000 0.488 8 A N 6.272 129.035 122.820 -0.096 0.000 2.386 8 A HA 0.145 4.465 4.320 0.001 0.000 0.248 8 A C 0.476 178.017 177.584 -0.071 0.000 1.082 8 A CA -0.320 51.632 52.037 -0.141 0.000 0.789 8 A CB 0.186 19.074 19.000 -0.186 0.000 1.025 8 A HN 0.788 nan 8.150 nan 0.000 0.490 9 Q N 0.748 120.500 119.800 -0.080 0.000 2.286 9 Q HA 0.064 4.404 4.340 0.001 0.000 0.290 9 Q C -0.366 175.681 176.000 0.077 0.000 1.049 9 Q CA 0.375 56.196 55.803 0.029 0.000 0.923 9 Q CB 0.224 28.994 28.738 0.053 0.000 1.183 9 Q HN 0.712 nan 8.270 nan 0.000 0.383 10 T N 3.417 118.018 114.554 0.077 0.000 2.867 10 T HA 0.230 4.580 4.350 0.001 0.000 0.297 10 T C 0.860 175.621 174.700 0.102 0.000 0.989 10 T CA 0.759 62.906 62.100 0.079 0.000 1.159 10 T CB 0.349 69.254 68.868 0.062 0.000 0.928 10 T HN 0.940 nan 8.240 nan 0.000 0.538 11 G N 3.046 111.910 108.800 0.106 0.000 2.179 11 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 11 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 11 G C 0.087 175.067 174.900 0.133 0.000 1.010 11 G CA -0.233 44.927 45.100 0.100 0.000 0.736 11 G HN 0.789 nan 8.290 nan 0.000 0.513 12 F N 1.294 121.257 119.950 0.022 0.000 2.623 12 F HA 0.280 4.808 4.527 0.001 0.000 0.386 12 F C 0.537 176.380 175.800 0.072 0.000 1.068 12 F CA -0.547 57.470 58.000 0.028 0.000 1.265 12 F CB 0.544 39.563 39.000 0.033 0.000 1.026 12 F HN 0.140 nan 8.300 nan 0.000 0.568 13 N N 6.336 124.696 118.700 -0.567 0.000 2.645 13 N HA 0.053 4.793 4.740 0.001 0.000 0.233 13 N C 0.828 175.879 175.510 -0.764 0.000 1.058 13 N CA -0.210 52.561 53.050 -0.464 0.000 0.942 13 N CB 0.592 38.965 38.487 -0.191 0.000 1.210 13 N HN 0.825 nan 8.380 nan 0.000 0.512 14 K N 1.897 121.921 120.400 -0.627 0.000 2.057 14 K HA -0.097 4.224 4.320 0.001 0.000 0.207 14 K C 0.263 176.943 176.600 0.134 0.000 1.049 14 K CA 1.099 57.244 56.287 -0.236 0.000 0.931 14 K CB 0.127 32.728 32.500 0.170 0.000 0.714 14 K HN 0.139 nan 8.250 nan 0.000 0.440 15 D N 1.277 121.709 120.400 0.053 0.000 2.178 15 D HA -0.071 4.569 4.640 0.001 0.000 0.202 15 D C 1.742 178.099 176.300 0.095 0.000 0.974 15 D CA 1.086 55.147 54.000 0.101 0.000 0.841 15 D CB 0.034 40.861 40.800 0.046 0.000 0.953 15 D HN 0.309 nan 8.370 nan 0.000 0.478 16 K N -0.526 119.899 120.400 0.041 0.000 2.057 16 K HA -0.139 4.181 4.320 0.001 0.000 0.206 16 K C 2.115 178.785 176.600 0.116 0.000 1.050 16 K CA 0.625 56.941 56.287 0.049 0.000 0.935 16 K CB -0.170 32.347 32.500 0.028 0.000 0.715 16 K HN 0.193 nan 8.250 nan 0.000 0.439 17 Y N 0.276 120.609 120.300 0.056 0.000 2.163 17 Y HA -0.118 4.433 4.550 0.002 0.000 0.288 17 Y C 0.643 176.576 175.900 0.054 0.000 1.136 17 Y CA 1.270 59.463 58.100 0.155 0.000 1.147 17 Y CB 0.141 38.680 38.460 0.132 0.000 0.987 17 Y HN -0.142 nan 8.280 nan 0.000 0.509 18 F N 2.085 122.220 119.950 0.308 0.000 2.660 18 F HA 0.163 4.691 4.527 0.000 0.000 0.342 18 F C 0.772 176.606 175.800 0.057 0.000 1.195 18 F CA -0.453 57.654 58.000 0.178 0.000 1.300 18 F CB -0.538 38.573 39.000 0.185 0.000 1.616 18 F HN 0.231 nan 8.300 nan 0.000 0.592 19 N N -0.145 118.608 118.700 0.089 0.000 2.236 19 N HA 0.170 4.910 4.740 0.001 0.000 0.196 19 N C 1.460 176.960 175.510 -0.016 0.000 1.114 19 N CA 0.600 53.663 53.050 0.022 0.000 0.859 19 N CB 0.489 38.953 38.487 -0.037 0.000 0.982 19 N HN 0.451 nan 8.380 nan 0.000 0.493 20 G N -0.310 108.485 108.800 -0.008 0.000 2.175 20 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 20 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 20 G C -0.326 174.516 174.900 -0.096 0.000 0.982 20 G CA 0.304 45.387 45.100 -0.029 0.000 0.641 20 G HN 0.607 nan 8.290 nan 0.000 0.527 21 D N -0.398 119.892 120.400 -0.184 0.000 2.466 21 D HA 0.599 5.239 4.640 0.001 0.000 0.262 21 D C 0.663 176.746 176.300 -0.362 0.000 1.177 21 D CA -0.330 53.504 54.000 -0.277 0.000 1.035 21 D CB 1.496 42.086 40.800 -0.351 0.000 1.105 21 D HN 0.193 nan 8.370 nan 0.000 0.551 22 V N 1.250 120.907 119.914 -0.428 0.000 2.539 22 V HA 0.347 4.468 4.120 0.001 0.000 0.292 22 V C -0.583 175.089 176.094 -0.705 0.000 1.045 22 V CA -0.445 61.558 62.300 -0.494 0.000 0.945 22 V CB 1.153 32.667 31.823 -0.515 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 3.064 124.064 121.300 -0.500 0.000 2.587 23 W HA 0.631 5.293 4.660 0.002 0.000 0.324 23 W C -0.936 175.267 176.519 -0.526 0.000 1.040 23 W CA -0.524 56.579 57.345 -0.403 0.000 1.222 23 W CB 1.377 30.716 29.460 -0.201 0.000 1.381 23 W HN 0.447 nan 8.180 nan 0.000 0.483 24 Y N 1.797 122.180 120.300 0.138 0.000 2.342 24 Y HA 0.454 5.005 4.550 0.001 0.000 0.334 24 Y C 0.328 176.306 175.900 0.130 0.000 1.067 24 Y CA -1.278 56.813 58.100 -0.015 0.000 1.128 24 Y CB 0.783 39.141 38.460 -0.170 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.081 123.159 119.914 0.274 0.000 2.439 25 V HA 0.036 4.157 4.120 0.001 0.000 0.271 25 V C 0.884 177.169 176.094 0.318 0.000 1.040 25 V CA 0.543 63.009 62.300 0.277 0.000 1.002 25 V CB 0.633 32.597 31.823 0.234 0.000 1.000 25 V HN 1.084 nan 8.190 nan 0.000 0.477 26 T N 0.328 115.064 114.554 0.303 0.000 3.037 26 T HA 0.210 4.560 4.350 0.001 0.000 0.252 26 T C 0.173 175.047 174.700 0.291 0.000 1.073 26 T CA 0.124 62.392 62.100 0.278 0.000 1.091 26 T CB 0.153 69.162 68.868 0.235 0.000 0.935 26 T HN 0.642 nan 8.240 nan 0.000 0.488 27 D N -0.043 120.563 120.400 0.344 0.000 2.736 27 D HA 0.547 5.188 4.640 0.001 0.000 0.223 27 D C -1.628 174.969 176.300 0.496 0.000 1.231 27 D CA -0.841 53.357 54.000 0.330 0.000 0.818 27 D CB 1.610 42.609 40.800 0.333 0.000 1.587 27 D HN 0.466 nan 8.370 nan 0.000 0.463 28 Y N -0.182 120.294 120.300 0.294 0.000 2.588 28 Y HA 0.816 5.366 4.550 0.000 0.000 0.343 28 Y C -2.027 173.735 175.900 -0.230 0.000 1.065 28 Y CA -1.513 56.666 58.100 0.131 0.000 1.038 28 Y CB 1.211 39.695 38.460 0.040 0.000 1.297 28 Y HN 0.373 nan 8.280 nan 0.000 0.467 29 L N 3.097 124.119 121.223 -0.335 0.000 2.441 29 L HA 0.518 4.858 4.340 0.001 0.000 0.270 29 L C -1.727 175.066 176.870 -0.129 0.000 0.973 29 L CA -0.303 54.216 54.840 -0.536 0.000 0.842 29 L CB 1.603 42.888 42.059 -1.290 0.000 1.239 29 L HN 0.859 nan 8.230 nan 0.000 0.406 30 D N 4.433 124.802 120.400 -0.052 0.000 2.303 30 D HA 0.277 4.918 4.640 0.001 0.000 0.236 30 D C 0.886 177.164 176.300 -0.037 0.000 1.068 30 D CA -0.287 53.691 54.000 -0.037 0.000 0.830 30 D CB 1.668 42.451 40.800 -0.029 0.000 1.109 30 D HN 0.668 nan 8.370 nan 0.000 0.496 31 L N 2.302 123.518 121.223 -0.011 0.000 2.376 31 L HA 0.047 4.387 4.340 0.001 0.000 0.219 31 L C 1.238 178.099 176.870 -0.014 0.000 1.133 31 L CA 0.631 55.476 54.840 0.007 0.000 0.816 31 L CB -0.056 42.038 42.059 0.058 0.000 0.933 31 L HN 0.423 nan 8.230 nan 0.000 0.449 32 E N 2.097 122.278 120.200 -0.032 0.000 2.227 32 E HA 0.226 4.577 4.350 0.001 0.000 0.282 32 E C -2.233 174.346 176.600 -0.035 0.000 1.015 32 E CA -2.281 54.098 56.400 -0.035 0.000 0.823 32 E CB 1.377 31.047 29.700 -0.050 0.000 1.081 32 E HN -0.094 nan 8.360 nan 0.000 0.396 33 P HA 0.032 nan 4.420 nan 0.000 0.271 33 P C -0.761 176.522 177.300 -0.029 0.000 1.218 33 P CA 0.168 63.252 63.100 -0.026 0.000 0.780 33 P CB 0.496 32.183 31.700 -0.021 0.000 0.901 34 D N 0.096 120.480 120.400 -0.026 0.000 2.837 34 D HA -0.200 4.441 4.640 0.001 0.000 0.230 34 D C 0.354 176.630 176.300 -0.040 0.000 1.152 34 D CA 0.985 54.969 54.000 -0.027 0.000 0.736 34 D CB -1.169 39.617 40.800 -0.023 0.000 1.084 34 D HN 0.515 nan 8.370 nan 0.000 0.429 35 D N -0.304 120.065 120.400 -0.051 0.000 2.323 35 D HA 0.044 4.684 4.640 0.001 0.000 0.218 35 D C 0.678 176.915 176.300 -0.105 0.000 0.973 35 D CA 0.972 54.926 54.000 -0.076 0.000 0.890 35 D CB 0.802 41.552 40.800 -0.083 0.000 1.011 35 D HN 0.247 nan 8.370 nan 0.000 0.499 36 V N -1.884 117.966 119.914 -0.107 0.000 3.040 36 V HA 0.710 4.830 4.120 0.001 0.000 0.312 36 V C -2.607 173.434 176.094 -0.088 0.000 1.115 36 V CA -1.862 60.334 62.300 -0.174 0.000 0.998 36 V CB 0.944 32.581 31.823 -0.311 0.000 1.042 36 V HN -0.179 nan 8.190 nan 0.000 0.433 37 P HA 0.371 nan 4.420 nan 0.000 0.271 37 P C 0.110 177.486 177.300 0.126 0.000 1.233 37 P CA -0.334 62.791 63.100 0.043 0.000 0.789 37 P CB 0.481 32.260 31.700 0.132 0.000 0.951 38 K N 0.141 120.620 120.400 0.131 0.000 2.365 38 K HA 0.050 4.371 4.320 0.001 0.000 0.197 38 K C 0.285 177.009 176.600 0.207 0.000 1.042 38 K CA 0.712 57.090 56.287 0.152 0.000 0.987 38 K CB 0.089 32.630 32.500 0.069 0.000 0.779 38 K HN 0.325 nan 8.250 nan 0.000 0.484 39 R N 0.092 120.715 120.500 0.204 0.000 2.513 39 R HA 0.415 4.756 4.340 0.001 0.000 0.301 39 R C -1.477 174.977 176.300 0.257 0.000 0.968 39 R CA -0.583 55.638 56.100 0.200 0.000 0.872 39 R CB 1.238 31.594 30.300 0.093 0.000 1.177 39 R HN -0.051 nan 8.270 nan 0.000 0.444 40 Y N 0.403 120.755 120.300 0.087 0.000 2.689 40 Y HA 0.549 5.100 4.550 0.001 0.000 0.333 40 Y C -1.281 174.640 175.900 0.036 0.000 1.208 40 Y CA -0.579 57.508 58.100 -0.022 0.000 1.055 40 Y CB 1.864 40.215 38.460 -0.181 0.000 1.304 40 Y HN 0.647 nan 8.280 nan 0.000 0.455 41 c N 1.969 120.451 118.600 -0.196 0.000 3.082 41 c HA 0.991 5.561 4.570 0.001 0.000 0.324 41 c C -0.953 173.142 174.090 0.008 0.000 1.210 41 c CA -0.748 55.614 56.329 0.055 0.000 1.366 41 c CB 1.050 43.602 42.510 0.071 0.000 1.756 41 c HN 0.921 nan 8.230 nan 0.000 0.485 42 A N 1.035 123.981 122.820 0.211 0.000 2.589 42 A HA 1.032 5.353 4.320 0.001 0.000 0.296 42 A C -1.067 176.656 177.584 0.231 0.000 1.062 42 A CA 0.227 52.301 52.037 0.062 0.000 0.686 42 A CB 1.362 20.257 19.000 -0.176 0.000 1.282 42 A HN 2.268 nan 8.150 nan 0.000 0.404 43 A N 0.291 123.215 122.820 0.172 0.000 2.602 43 A HA 0.932 5.253 4.320 0.001 0.000 0.290 43 A C -1.285 176.326 177.584 0.044 0.000 1.114 43 A CA -0.045 52.034 52.037 0.070 0.000 0.683 43 A CB 1.055 20.026 19.000 -0.049 0.000 1.281 43 A HN 2.372 nan 8.150 nan 0.000 0.416 44 L N -2.546 118.676 121.223 -0.002 0.000 2.469 44 L HA 1.031 5.372 4.340 0.001 0.000 0.256 44 L C -0.357 176.514 176.870 0.003 0.000 1.006 44 L CA -0.799 54.068 54.840 0.044 0.000 0.832 44 L CB 1.800 43.904 42.059 0.075 0.000 1.421 44 L HN 1.367 nan 8.230 nan 0.000 0.410 45 A N 0.993 123.829 122.820 0.027 0.000 2.337 45 A HA 1.009 5.329 4.320 0.001 0.000 0.331 45 A C -0.468 177.154 177.584 0.063 0.000 1.137 45 A CA -0.113 51.924 52.037 -0.000 0.000 0.807 45 A CB 1.542 20.532 19.000 -0.016 0.000 1.250 45 A HN 1.513 nan 8.150 nan 0.000 0.468 46 A N 0.545 123.399 122.820 0.057 0.000 2.408 46 A HA 0.881 5.202 4.320 0.001 0.000 0.295 46 A C -0.146 177.570 177.584 0.219 0.000 1.040 46 A CA 0.135 52.272 52.037 0.167 0.000 0.707 46 A CB 1.300 20.317 19.000 0.029 0.000 1.235 46 A HN 2.409 nan 8.150 nan 0.000 0.418 47 G N -0.105 108.890 108.800 0.326 0.000 2.506 47 G HA2 0.561 4.522 3.960 0.001 0.000 0.292 47 G HA3 0.561 4.522 3.960 0.001 0.000 0.292 47 G C -1.020 173.966 174.900 0.143 0.000 1.425 47 G CA -0.354 44.884 45.100 0.229 0.000 0.788 47 G HN 0.724 nan 8.290 nan 0.000 0.490 48 T N 0.637 115.240 114.554 0.081 0.000 2.799 48 T HA 0.657 5.007 4.350 0.001 0.000 0.286 48 T C 0.126 174.837 174.700 0.019 0.000 0.973 48 T CA 0.365 62.475 62.100 0.017 0.000 1.035 48 T CB 1.349 70.219 68.868 0.002 0.000 0.932 48 T HN 1.267 nan 8.240 nan 0.000 0.469 49 A N 2.595 125.420 122.820 0.008 0.000 2.332 49 A HA 0.661 4.982 4.320 0.001 0.000 0.300 49 A C 0.634 178.220 177.584 0.002 0.000 1.153 49 A CA -0.693 51.350 52.037 0.009 0.000 0.764 49 A CB 0.746 19.755 19.000 0.015 0.000 1.174 49 A HN 0.952 nan 8.150 nan 0.000 0.467 50 S N 1.789 117.490 115.700 0.002 0.000 3.559 50 S HA -0.090 4.380 4.470 0.001 0.000 0.369 50 S C 1.527 176.125 174.600 -0.004 0.000 0.987 50 S CA 1.777 59.977 58.200 -0.000 0.000 1.187 50 S CB -1.314 61.886 63.200 0.001 0.000 0.914 50 S HN 2.939 nan 8.310 nan 0.000 0.480 51 G N -0.136 108.660 108.800 -0.006 0.000 2.179 51 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 51 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 51 G C -0.187 174.701 174.900 -0.021 0.000 0.977 51 G CA 0.690 45.783 45.100 -0.011 0.000 0.641 51 G HN 0.695 nan 8.290 nan 0.000 0.533 52 K N 0.005 120.391 120.400 -0.022 0.000 2.206 52 K HA 0.615 4.936 4.320 0.001 0.000 0.264 52 K C -0.257 176.309 176.600 -0.056 0.000 0.967 52 K CA -1.187 55.080 56.287 -0.033 0.000 0.844 52 K CB 2.239 34.728 32.500 -0.018 0.000 1.099 52 K HN 0.184 nan 8.250 nan 0.000 0.441 53 L N 3.621 124.782 121.223 -0.104 0.000 2.361 53 L HA 0.167 4.508 4.340 0.001 0.000 0.278 53 L C -0.438 176.354 176.870 -0.130 0.000 1.113 53 L CA 0.724 55.444 54.840 -0.199 0.000 0.849 53 L CB 0.130 41.978 42.059 -0.352 0.000 1.155 53 L HN 0.316 nan 8.230 nan 0.000 0.452 54 K N 4.695 125.064 120.400 -0.051 0.000 2.435 54 K HA 0.573 4.893 4.320 0.001 0.000 0.251 54 K C -1.102 175.568 176.600 0.117 0.000 0.954 54 K CA -0.680 55.628 56.287 0.033 0.000 0.820 54 K CB 2.234 34.764 32.500 0.049 0.000 1.292 54 K HN 0.553 nan 8.250 nan 0.000 0.436 55 E N 0.393 120.664 120.200 0.118 0.000 2.317 55 E HA 0.632 4.982 4.350 0.001 0.000 0.270 55 E C -1.300 175.389 176.600 0.150 0.000 0.885 55 E CA -1.026 55.456 56.400 0.137 0.000 0.760 55 E CB 2.466 32.228 29.700 0.103 0.000 1.227 55 E HN 0.615 nan 8.360 nan 0.000 0.434 56 A N 3.238 126.142 122.820 0.140 0.000 2.331 56 A HA 0.682 5.003 4.320 0.001 0.000 0.320 56 A C -0.962 176.730 177.584 0.180 0.000 1.138 56 A CA -0.574 51.567 52.037 0.173 0.000 0.790 56 A CB 0.527 19.619 19.000 0.153 0.000 1.206 56 A HN 0.502 nan 8.150 nan 0.000 0.470 57 L N 1.511 122.868 121.223 0.223 0.000 2.330 57 L HA 0.612 4.953 4.340 0.001 0.000 0.271 57 L C -0.911 176.099 176.870 0.234 0.000 1.013 57 L CA -0.872 54.077 54.840 0.181 0.000 0.816 57 L CB 1.812 43.961 42.059 0.149 0.000 1.287 57 L HN 0.783 nan 8.230 nan 0.000 0.435 58 Y N 0.794 121.051 120.300 -0.072 0.000 2.406 58 Y HA 0.533 5.084 4.550 0.001 0.000 0.340 58 Y C -1.164 174.535 175.900 -0.335 0.000 0.975 58 Y CA -0.679 57.228 58.100 -0.321 0.000 1.056 58 Y CB 1.341 39.627 38.460 -0.290 0.000 1.210 58 Y HN 0.514 nan 8.280 nan 0.000 0.448 59 H N 4.804 123.147 119.070 -1.211 0.000 2.600 59 H HA 0.499 5.056 4.556 0.001 0.000 0.357 59 H C -1.948 172.555 175.328 -1.375 0.000 1.106 59 H CA -0.741 54.622 56.048 -1.142 0.000 1.193 59 H CB 1.810 30.751 29.762 -1.369 0.000 1.594 59 H HN 0.620 nan 8.280 nan 0.000 0.526 60 Y N 1.775 121.366 120.300 -1.182 0.000 2.362 60 Y HA 0.197 4.748 4.550 0.001 0.000 0.326 60 Y C -1.490 173.776 175.900 -1.057 0.000 1.083 60 Y CA -0.976 56.566 58.100 -0.930 0.000 1.073 60 Y CB 1.513 39.558 38.460 -0.691 0.000 1.211 60 Y HN 0.639 nan 8.280 nan 0.000 0.433 61 D N 8.480 128.159 120.400 -1.203 0.000 2.347 61 D HA 0.251 4.891 4.640 0.001 0.000 0.235 61 D C -1.949 173.757 176.300 -0.989 0.000 1.149 61 D CA -2.133 51.313 54.000 -0.924 0.000 0.850 61 D CB 2.086 42.653 40.800 -0.387 0.000 1.061 61 D HN 0.377 nan 8.370 nan 0.000 0.487 62 P HA -0.051 nan 4.420 nan 0.000 0.233 62 P C 0.753 177.914 177.300 -0.231 0.000 1.167 62 P CA 0.667 63.528 63.100 -0.398 0.000 0.770 62 P CB 0.750 32.397 31.700 -0.089 0.000 0.837 63 K N -0.207 120.070 120.400 -0.205 0.000 2.141 63 K HA 0.009 4.329 4.320 0.001 0.000 0.202 63 K C 2.201 178.728 176.600 -0.121 0.000 1.045 63 K CA 1.813 58.033 56.287 -0.112 0.000 0.971 63 K CB -0.499 31.963 32.500 -0.062 0.000 0.795 63 K HN 0.173 nan 8.250 nan 0.000 0.459 64 T N -1.451 113.006 114.554 -0.161 0.000 3.054 64 T HA -0.008 4.342 4.350 0.001 0.000 0.259 64 T C 0.753 175.370 174.700 -0.140 0.000 1.092 64 T CA 0.228 62.258 62.100 -0.117 0.000 1.121 64 T CB 0.021 68.839 68.868 -0.083 0.000 0.912 64 T HN 0.229 nan 8.240 nan 0.000 0.489 65 Q N 0.113 119.736 119.800 -0.294 0.000 2.374 65 Q HA -0.176 4.165 4.340 0.001 0.000 0.218 65 Q C -0.508 175.388 176.000 -0.172 0.000 0.691 65 Q CA 0.875 56.513 55.803 -0.274 0.000 1.340 65 Q CB -2.214 26.535 28.738 0.017 0.000 1.498 65 Q HN 0.689 nan 8.270 nan 0.000 0.739 66 D N 0.950 121.238 120.400 -0.186 0.000 2.487 66 D HA 0.130 4.770 4.640 0.001 0.000 0.243 66 D C -0.608 175.679 176.300 -0.022 0.000 1.154 66 D CA 1.122 55.109 54.000 -0.022 0.000 0.876 66 D CB 0.679 41.504 40.800 0.041 0.000 1.161 66 D HN 0.036 nan 8.370 nan 0.000 0.478 67 T N 4.297 118.940 114.554 0.148 0.000 2.921 67 T HA 0.604 4.954 4.350 0.001 0.000 0.297 67 T C -0.921 173.904 174.700 0.208 0.000 1.013 67 T CA -0.658 61.499 62.100 0.094 0.000 0.990 67 T CB 0.475 69.489 68.868 0.243 0.000 1.023 67 T HN 0.333 nan 8.240 nan 0.000 0.447 68 F N 0.270 120.174 119.950 -0.075 0.000 2.665 68 F HA 0.773 5.301 4.527 0.001 0.000 0.308 68 F C -1.994 173.788 175.800 -0.029 0.000 1.112 68 F CA -1.669 56.343 58.000 0.021 0.000 0.972 68 F CB 0.878 39.878 39.000 -0.000 0.000 1.295 68 F HN 0.417 nan 8.300 nan 0.000 0.440 69 Y N 0.350 120.837 120.300 0.312 0.000 2.487 69 Y HA 0.657 5.207 4.550 0.001 0.000 0.337 69 Y C -0.793 175.276 175.900 0.282 0.000 1.076 69 Y CA -0.542 57.722 58.100 0.274 0.000 1.115 69 Y CB 2.130 40.731 38.460 0.235 0.000 1.235 69 Y HN 0.663 nan 8.280 nan 0.000 0.468 70 D N 0.088 120.740 120.400 0.419 0.000 2.645 70 D HA 0.654 5.295 4.640 0.001 0.000 0.228 70 D C -1.558 174.925 176.300 0.304 0.000 1.148 70 D CA -0.504 53.703 54.000 0.346 0.000 0.860 70 D CB 2.518 43.503 40.800 0.309 0.000 1.548 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 V N 1.152 121.231 119.914 0.276 0.000 2.604 71 V HA 0.755 4.876 4.120 0.001 0.000 0.305 71 V C -0.655 175.584 176.094 0.243 0.000 1.043 71 V CA -0.435 61.998 62.300 0.222 0.000 0.888 71 V CB 1.872 33.790 31.823 0.158 0.000 0.995 71 V HN 0.653 nan 8.190 nan 0.000 0.429 72 S N 2.418 118.246 115.700 0.214 0.000 2.546 72 S HA 0.456 4.926 4.470 0.001 0.000 0.274 72 S C -0.857 173.796 174.600 0.088 0.000 1.121 72 S CA -0.751 57.554 58.200 0.174 0.000 0.887 72 S CB 2.112 65.440 63.200 0.214 0.000 1.094 72 S HN 0.827 nan 8.310 nan 0.000 0.474 73 E N 2.038 122.266 120.200 0.046 0.000 2.130 73 E HA 0.335 4.685 4.350 0.001 0.000 0.284 73 E C -1.192 175.395 176.600 -0.022 0.000 1.018 73 E CA -0.631 55.771 56.400 0.002 0.000 0.817 73 E CB 0.360 30.059 29.700 -0.002 0.000 1.078 73 E HN 0.328 nan 8.360 nan 0.000 0.396 74 L N 4.471 125.659 121.223 -0.058 0.000 2.367 74 L HA 0.105 4.445 4.340 0.001 0.000 0.275 74 L C 0.217 177.083 176.870 -0.006 0.000 1.129 74 L CA 0.308 55.113 54.840 -0.059 0.000 0.839 74 L CB 1.028 42.977 42.059 -0.183 0.000 1.133 74 L HN 0.530 nan 8.230 nan 0.000 0.453 75 Q N 2.233 122.068 119.800 0.059 0.000 2.245 75 Q HA 0.472 4.813 4.340 0.001 0.000 0.256 75 Q C -0.798 175.317 176.000 0.191 0.000 0.942 75 Q CA -0.728 55.122 55.803 0.078 0.000 0.896 75 Q CB 2.128 30.879 28.738 0.021 0.000 1.272 75 Q HN 0.309 nan 8.270 nan 0.000 0.442 76 V N 3.351 123.362 119.914 0.161 0.000 2.461 76 V HA 0.073 4.194 4.120 0.001 0.000 0.275 76 V C 1.046 177.147 176.094 0.011 0.000 1.047 76 V CA -0.169 62.216 62.300 0.141 0.000 0.955 76 V CB 1.024 32.925 31.823 0.130 0.000 0.988 76 V HN 0.679 nan 8.190 nan 0.000 0.471 77 E N 2.602 122.758 120.200 -0.073 0.000 2.127 77 E HA 0.124 4.475 4.350 0.001 0.000 0.191 77 E C 0.718 177.267 176.600 -0.085 0.000 0.964 77 E CA 0.830 57.186 56.400 -0.074 0.000 0.832 77 E CB 0.531 30.186 29.700 -0.075 0.000 0.790 77 E HN 0.827 nan 8.360 nan 0.000 0.465 78 S N -0.643 114.971 115.700 -0.144 0.000 2.655 78 S HA 0.321 4.791 4.470 0.001 0.000 0.266 78 S C -0.967 173.550 174.600 -0.139 0.000 1.149 78 S CA -1.023 57.117 58.200 -0.101 0.000 0.818 78 S CB 0.974 64.126 63.200 -0.079 0.000 1.130 78 S HN 0.033 nan 8.310 nan 0.000 0.476 79 L N 2.235 123.436 121.223 -0.036 0.000 2.534 79 L HA 0.530 4.871 4.340 0.001 0.000 0.271 79 L C 1.396 178.249 176.870 -0.028 0.000 1.178 79 L CA 2.297 57.174 54.840 0.062 0.000 0.907 79 L CB -0.460 41.688 42.059 0.147 0.000 1.164 79 L HN 1.712 nan 8.230 nan 0.000 0.482 80 G N 3.164 111.944 108.800 -0.033 0.000 2.162 80 G HA2 -0.280 3.680 3.960 0.001 0.000 0.260 80 G HA3 -0.280 3.680 3.960 0.001 0.000 0.260 80 G C 0.351 174.915 174.900 -0.560 0.000 0.976 80 G CA 0.464 45.322 45.100 -0.403 0.000 0.655 80 G HN 0.599 nan 8.290 nan 0.000 0.533 81 K N -0.343 119.554 120.400 -0.837 0.000 2.507 81 K HA 0.627 4.948 4.320 0.001 0.000 0.252 81 K C -1.242 174.877 176.600 -0.801 0.000 0.943 81 K CA -0.670 55.268 56.287 -0.582 0.000 0.808 81 K CB 1.614 33.948 32.500 -0.277 0.000 1.142 81 K HN 0.185 nan 8.250 nan 0.000 0.426 82 Y N -0.357 120.032 120.300 0.149 0.000 2.576 82 Y HA 0.403 4.954 4.550 0.002 0.000 0.346 82 Y C 0.080 176.052 175.900 0.119 0.000 1.018 82 Y CA -0.965 57.215 58.100 0.133 0.000 1.050 82 Y CB 2.418 40.989 38.460 0.184 0.000 1.280 82 Y HN 0.312 nan 8.280 nan 0.000 0.474 83 T N 1.823 116.496 114.554 0.199 0.000 2.792 83 T HA 0.754 5.104 4.350 0.001 0.000 0.280 83 T C -0.877 173.833 174.700 0.016 0.000 0.990 83 T CA -0.719 61.447 62.100 0.111 0.000 0.960 83 T CB 1.009 69.888 68.868 0.018 0.000 0.939 83 T HN 0.726 nan 8.240 nan 0.000 0.439 84 A N 3.939 126.688 122.820 -0.118 0.000 2.323 84 A HA 0.552 4.873 4.320 0.001 0.000 0.305 84 A C -0.076 177.466 177.584 -0.070 0.000 1.275 84 A CA -0.861 51.010 52.037 -0.276 0.000 0.804 84 A CB 0.441 18.884 19.000 -0.928 0.000 1.152 84 A HN 0.752 nan 8.150 nan 0.000 0.487 85 N N 2.619 121.336 118.700 0.028 0.000 2.430 85 N HA 0.415 5.156 4.740 0.001 0.000 0.265 85 N C -0.823 174.739 175.510 0.088 0.000 1.100 85 N CA 0.332 53.409 53.050 0.044 0.000 0.961 85 N CB 0.766 39.237 38.487 -0.027 0.000 1.075 85 N HN 0.615 nan 8.380 nan 0.000 0.478 86 F N 0.623 120.674 119.950 0.168 0.000 2.425 86 F HA 0.554 5.082 4.527 0.000 0.000 0.331 86 F C 0.272 176.158 175.800 0.143 0.000 1.085 86 F CA -1.229 56.891 58.000 0.199 0.000 1.028 86 F CB 0.865 40.048 39.000 0.305 0.000 1.177 86 F HN 0.182 nan 8.300 nan 0.000 0.487 87 K N 2.002 122.593 120.400 0.318 0.000 2.292 87 K HA 0.420 4.741 4.320 0.001 0.000 0.257 87 K C -1.246 175.531 176.600 0.294 0.000 0.940 87 K CA -1.020 55.403 56.287 0.226 0.000 0.811 87 K CB 2.369 34.947 32.500 0.130 0.000 1.120 87 K HN 0.784 nan 8.250 nan 0.000 0.428 88 K N 2.808 123.370 120.400 0.271 0.000 2.322 88 K HA 0.169 4.490 4.320 0.001 0.000 0.283 88 K C -0.402 176.320 176.600 0.203 0.000 1.042 88 K CA -0.580 55.860 56.287 0.254 0.000 0.958 88 K CB 0.812 33.429 32.500 0.195 0.000 0.984 88 K HN 0.631 nan 8.250 nan 0.000 0.473 89 V N 0.399 120.453 119.914 0.233 0.000 3.040 89 V HA 0.423 4.544 4.120 0.001 0.000 0.312 89 V C -0.658 175.556 176.094 0.199 0.000 1.115 89 V CA -1.179 61.226 62.300 0.176 0.000 0.998 89 V CB 1.617 33.526 31.823 0.143 0.000 1.042 89 V HN 0.929 nan 8.190 nan 0.000 0.433 90 D N 1.438 121.910 120.400 0.120 0.000 2.414 90 D HA 0.145 4.785 4.640 0.001 0.000 0.251 90 D C 1.071 177.319 176.300 -0.087 0.000 1.252 90 D CA 0.027 54.081 54.000 0.090 0.000 0.999 90 D CB 0.610 41.448 40.800 0.063 0.000 1.093 90 D HN 0.848 nan 8.370 nan 0.000 0.515 91 K N -0.655 119.590 120.400 -0.257 0.000 2.362 91 K HA -0.096 4.224 4.320 0.001 0.000 0.200 91 K C 0.468 176.860 176.600 -0.347 0.000 1.046 91 K CA 0.761 56.640 56.287 -0.679 0.000 0.952 91 K CB -0.297 31.844 32.500 -0.598 0.000 0.753 91 K HN 0.162 nan 8.250 nan 0.000 0.466 92 N N 0.490 119.090 118.700 -0.166 0.000 2.336 92 N HA 0.055 4.795 4.740 0.001 0.000 0.189 92 N C 0.652 176.129 175.510 -0.055 0.000 1.113 92 N CA 0.880 53.873 53.050 -0.095 0.000 0.858 92 N CB 1.105 39.559 38.487 -0.056 0.000 0.970 92 N HN 0.563 nan 8.380 nan 0.000 0.471 93 G N 0.711 109.483 108.800 -0.047 0.000 2.157 93 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 93 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 93 G C -0.139 174.775 174.900 0.023 0.000 0.979 93 G CA -0.427 44.674 45.100 0.001 0.000 0.650 93 G HN 0.281 nan 8.290 nan 0.000 0.529 94 N N 0.508 119.220 118.700 0.020 0.000 2.497 94 N HA 0.327 5.067 4.740 0.001 0.000 0.268 94 N C 0.539 176.080 175.510 0.052 0.000 1.171 94 N CA 0.036 53.105 53.050 0.031 0.000 0.948 94 N CB 1.772 40.274 38.487 0.025 0.000 1.069 94 N HN 0.111 nan 8.380 nan 0.000 0.460 95 V N 3.357 123.302 119.914 0.051 0.000 2.508 95 V HA 0.024 4.145 4.120 0.001 0.000 0.281 95 V C 1.476 177.608 176.094 0.063 0.000 1.041 95 V CA 0.255 62.593 62.300 0.063 0.000 1.016 95 V CB 0.739 32.593 31.823 0.052 0.000 0.984 95 V HN 0.637 nan 8.190 nan 0.000 0.478 96 K N 3.265 123.713 120.400 0.080 0.000 2.214 96 K HA 0.274 4.594 4.320 0.001 0.000 0.201 96 K C -0.276 176.362 176.600 0.063 0.000 1.049 96 K CA 0.545 56.876 56.287 0.073 0.000 0.978 96 K CB 0.742 33.297 32.500 0.092 0.000 0.842 96 K HN 0.489 nan 8.250 nan 0.000 0.474 97 V N 1.704 121.663 119.914 0.075 0.000 2.524 97 V HA 0.368 4.488 4.120 0.001 0.000 0.297 97 V C -0.507 175.621 176.094 0.057 0.000 1.035 97 V CA -1.242 61.093 62.300 0.059 0.000 0.867 97 V CB 1.284 33.146 31.823 0.065 0.000 1.004 97 V HN 0.236 nan 8.190 nan 0.000 0.426 98 A N 4.169 127.007 122.820 0.030 0.000 2.448 98 A HA 0.545 4.866 4.320 0.001 0.000 0.239 98 A C 0.391 177.967 177.584 -0.015 0.000 1.080 98 A CA -0.139 51.907 52.037 0.016 0.000 0.779 98 A CB 0.332 19.336 19.000 0.006 0.000 1.026 98 A HN 0.843 nan 8.150 nan 0.000 0.499 99 V N 1.596 121.496 119.914 -0.022 0.000 2.720 99 V HA 0.225 4.346 4.120 0.001 0.000 0.307 99 V C 0.586 176.630 176.094 -0.083 0.000 1.071 99 V CA 1.093 63.349 62.300 -0.073 0.000 1.199 99 V CB 0.101 31.899 31.823 -0.042 0.000 0.900 99 V HN 0.958 nan 8.190 nan 0.000 0.494 100 T N 3.641 118.116 114.554 -0.131 0.000 2.952 100 T HA 0.629 4.979 4.350 0.001 0.000 0.305 100 T C -0.108 174.538 174.700 -0.089 0.000 1.064 100 T CA -0.152 61.891 62.100 -0.094 0.000 1.008 100 T CB 1.665 70.480 68.868 -0.087 0.000 1.078 100 T HN 0.994 nan 8.240 nan 0.000 0.459 101 A N 1.218 124.008 122.820 -0.051 0.000 2.540 101 A HA 0.521 4.842 4.320 0.001 0.000 0.239 101 A C 1.624 179.212 177.584 0.008 0.000 1.061 101 A CA 0.797 52.817 52.037 -0.028 0.000 0.758 101 A CB -0.948 18.035 19.000 -0.028 0.000 0.991 101 A HN 2.088 nan 8.150 nan 0.000 0.502 102 G N 1.723 110.572 108.800 0.082 0.000 2.225 102 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 102 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 102 G C 0.086 175.064 174.900 0.131 0.000 0.988 102 G CA 0.361 45.548 45.100 0.145 0.000 0.625 102 G HN 0.857 nan 8.290 nan 0.000 0.527 103 N N 0.759 119.460 118.700 0.001 0.000 2.609 103 N HA 0.622 5.362 4.740 0.001 0.000 0.234 103 N C -0.555 174.839 175.510 -0.195 0.000 1.001 103 N CA -0.186 52.721 53.050 -0.238 0.000 0.926 103 N CB 0.531 38.583 38.487 -0.725 0.000 1.130 103 N HN 0.725 nan 8.380 nan 0.000 0.510 104 Y N -0.063 120.346 120.300 0.181 0.000 2.638 104 Y HA 0.672 5.222 4.550 0.000 0.000 0.335 104 Y C -1.588 174.673 175.900 0.602 0.000 1.155 104 Y CA -1.643 56.642 58.100 0.308 0.000 1.046 104 Y CB 0.751 39.255 38.460 0.073 0.000 1.303 104 Y HN 0.271 nan 8.280 nan 0.000 0.460 105 Y N -0.679 119.901 120.300 0.467 0.000 2.499 105 Y HA 0.803 5.353 4.550 0.001 0.000 0.347 105 Y C -0.355 175.812 175.900 0.445 0.000 0.987 105 Y CA -1.020 57.268 58.100 0.313 0.000 1.044 105 Y CB 1.438 40.024 38.460 0.211 0.000 1.245 105 Y HN 0.887 nan 8.280 nan 0.000 0.461 106 T N -0.078 114.780 114.554 0.506 0.000 2.918 106 T HA 0.631 4.981 4.350 0.001 0.000 0.283 106 T C -1.287 173.744 174.700 0.551 0.000 1.001 106 T CA -0.392 61.969 62.100 0.435 0.000 1.041 106 T CB 1.300 70.391 68.868 0.371 0.000 1.028 106 T HN 0.709 nan 8.240 nan 0.000 0.511 107 F N 0.835 120.973 119.950 0.313 0.000 2.653 107 F HA 0.481 5.009 4.527 0.001 0.000 0.327 107 F C -0.942 174.999 175.800 0.235 0.000 1.195 107 F CA -0.344 57.855 58.000 0.332 0.000 0.993 107 F CB 1.927 41.201 39.000 0.457 0.000 1.259 107 F HN 0.786 nan 8.300 nan 0.000 0.478 108 T N 5.568 120.007 114.554 -0.192 0.000 2.812 108 T HA 0.442 4.792 4.350 0.001 0.000 0.282 108 T C -0.968 173.473 174.700 -0.432 0.000 0.990 108 T CA -0.580 61.393 62.100 -0.212 0.000 0.960 108 T CB 1.678 70.478 68.868 -0.114 0.000 0.948 108 T HN 0.268 nan 8.240 nan 0.000 0.438 109 V N 5.557 125.172 119.914 -0.499 0.000 2.339 109 V HA 0.173 4.294 4.120 0.001 0.000 0.261 109 V C 1.149 176.989 176.094 -0.423 0.000 1.058 109 V CA -0.106 61.821 62.300 -0.623 0.000 0.897 109 V CB 0.279 31.460 31.823 -1.070 0.000 1.052 109 V HN 0.966 nan 8.190 nan 0.000 0.480 110 M N 3.783 123.256 119.600 -0.212 0.000 2.388 110 M HA 0.143 4.624 4.480 0.001 0.000 0.265 110 M C 0.207 176.531 176.300 0.041 0.000 1.088 110 M CA 1.393 56.656 55.300 -0.062 0.000 1.134 110 M CB 0.265 32.885 32.600 0.033 0.000 1.384 110 M HN 0.641 nan 8.290 nan 0.000 0.447 111 Y N -0.370 119.877 120.300 -0.088 0.000 2.521 111 Y HA 0.611 5.161 4.550 0.000 0.000 0.332 111 Y C -1.933 173.973 175.900 0.010 0.000 1.121 111 Y CA -1.377 56.713 58.100 -0.016 0.000 1.037 111 Y CB 1.267 39.717 38.460 -0.016 0.000 1.330 111 Y HN -0.078 nan 8.280 nan 0.000 0.452 112 A N 4.262 126.548 122.820 -0.889 0.000 2.574 112 A HA 0.715 5.035 4.320 0.001 0.000 0.297 112 A C -1.789 175.462 177.584 -0.556 0.000 1.062 112 A CA -0.199 51.553 52.037 -0.475 0.000 0.686 112 A CB 1.515 20.569 19.000 0.091 0.000 1.285 112 A HN 0.845 nan 8.150 nan 0.000 0.403 113 D N -0.691 119.634 120.400 -0.126 0.000 2.904 113 D HA 0.357 4.998 4.640 0.001 0.000 0.290 113 D C -0.121 176.300 176.300 0.202 0.000 1.180 113 D CA -0.254 53.772 54.000 0.044 0.000 1.065 113 D CB 0.108 40.975 40.800 0.113 0.000 1.386 113 D HN 0.201 nan 8.370 nan 0.000 0.599 114 D N -0.875 119.612 120.400 0.144 0.000 2.219 114 D HA -0.099 4.541 4.640 0.001 0.000 0.205 114 D C 1.308 177.667 176.300 0.100 0.000 0.970 114 D CA 1.842 55.904 54.000 0.104 0.000 0.851 114 D CB 0.144 40.970 40.800 0.043 0.000 0.943 114 D HN 0.382 nan 8.370 nan 0.000 0.488 115 S N -0.843 114.967 115.700 0.185 0.000 2.549 115 S HA 0.095 4.566 4.470 0.001 0.000 0.225 115 S C 0.619 175.458 174.600 0.397 0.000 1.039 115 S CA -0.197 58.105 58.200 0.170 0.000 0.942 115 S CB 0.572 63.842 63.200 0.117 0.000 0.881 115 S HN 0.139 nan 8.310 nan 0.000 0.503 116 S N 0.047 116.059 115.700 0.520 0.000 2.579 116 S HA 0.914 5.385 4.470 0.001 0.000 0.272 116 S C -0.796 173.979 174.600 0.293 0.000 1.141 116 S CA -0.350 58.126 58.200 0.459 0.000 0.843 116 S CB 1.455 64.837 63.200 0.303 0.000 1.122 116 S HN 1.306 nan 8.310 nan 0.000 0.468 117 A N 0.359 123.240 122.820 0.101 0.000 2.612 117 A HA 0.797 5.117 4.320 0.001 0.000 0.293 117 A C -2.077 175.538 177.584 0.051 0.000 1.075 117 A CA -0.692 51.331 52.037 -0.023 0.000 0.680 117 A CB 1.460 20.202 19.000 -0.430 0.000 1.279 117 A HN 1.549 nan 8.150 nan 0.000 0.411 118 L N 1.731 123.001 121.223 0.078 0.000 2.376 118 L HA 0.862 5.202 4.340 0.001 0.000 0.275 118 L C -0.974 175.890 176.870 -0.009 0.000 0.987 118 L CA -0.481 54.408 54.840 0.082 0.000 0.828 118 L CB 1.291 43.422 42.059 0.121 0.000 1.249 118 L HN 0.866 nan 8.230 nan 0.000 0.409 119 I N 1.373 121.930 120.570 -0.022 0.000 2.892 119 I HA 0.613 4.784 4.170 0.001 0.000 0.306 119 I C -1.053 175.041 176.117 -0.039 0.000 1.078 119 I CA -0.320 60.855 61.300 -0.208 0.000 1.032 119 I CB 1.896 39.564 38.000 -0.553 0.000 1.229 119 I HN 0.684 nan 8.210 nan 0.000 0.435 120 H N 2.084 120.992 119.070 -0.270 0.000 2.524 120 H HA 0.661 5.218 4.556 0.001 0.000 0.353 120 H C -1.580 173.570 175.328 -0.296 0.000 1.136 120 H CA -0.362 55.496 56.048 -0.318 0.000 1.193 120 H CB 2.007 31.583 29.762 -0.309 0.000 1.558 120 H HN 0.879 nan 8.280 nan 0.000 0.515 121 T N 3.513 117.602 114.554 -0.774 0.000 2.912 121 T HA 0.338 4.689 4.350 0.001 0.000 0.299 121 T C -1.367 172.990 174.700 -0.572 0.000 1.052 121 T CA -0.501 61.369 62.100 -0.383 0.000 0.996 121 T CB 0.452 69.290 68.868 -0.050 0.000 1.070 121 T HN 0.672 nan 8.240 nan 0.000 0.465 122 c N 6.788 125.291 118.600 -0.162 0.000 2.293 122 c HA 0.777 5.347 4.570 0.001 0.000 0.323 122 c C -0.433 173.597 174.090 -0.100 0.000 1.240 122 c CA -0.911 55.332 56.329 -0.145 0.000 1.497 122 c CB -1.069 41.460 42.510 0.032 0.000 2.171 122 c HN 0.902 nan 8.230 nan 0.000 0.465 123 L N 7.498 128.594 121.223 -0.211 0.000 2.276 123 L HA 0.549 4.889 4.340 0.001 0.000 0.286 123 L C -0.327 176.332 176.870 -0.352 0.000 1.061 123 L CA 0.571 55.320 54.840 -0.152 0.000 0.807 123 L CB 0.373 42.335 42.059 -0.160 0.000 1.177 123 L HN 0.657 nan 8.230 nan 0.000 0.429 124 H N 5.499 124.454 119.070 -0.192 0.000 2.638 124 H HA 0.309 4.865 4.556 0.000 0.000 0.317 124 H C -0.908 174.396 175.328 -0.041 0.000 1.006 124 H CA -0.592 55.314 56.048 -0.236 0.000 1.222 124 H CB 1.424 30.807 29.762 -0.631 0.000 1.419 124 H HN 0.523 nan 8.280 nan 0.000 0.489 125 K N 3.029 123.491 120.400 0.103 0.000 2.572 125 K HA 0.345 4.665 4.320 0.001 0.000 0.244 125 K C 0.734 177.383 176.600 0.082 0.000 0.965 125 K CA -0.064 56.320 56.287 0.161 0.000 0.943 125 K CB 0.889 33.489 32.500 0.167 0.000 1.154 125 K HN 0.859 nan 8.250 nan 0.000 0.447 126 G N 3.774 112.619 108.800 0.074 0.000 2.651 126 G HA2 -0.439 3.521 3.960 0.001 0.000 0.315 126 G HA3 -0.439 3.521 3.960 0.001 0.000 0.315 126 G C 0.693 175.619 174.900 0.044 0.000 1.258 126 G CA 0.759 45.887 45.100 0.047 0.000 1.002 126 G HN 0.802 nan 8.290 nan 0.000 0.551 127 N N 0.783 119.498 118.700 0.026 0.000 2.512 127 N HA 0.024 4.764 4.740 0.001 0.000 0.183 127 N C 1.042 176.558 175.510 0.010 0.000 1.073 127 N CA 0.213 53.274 53.050 0.018 0.000 0.911 127 N CB 0.007 38.498 38.487 0.008 0.000 0.964 127 N HN 0.298 nan 8.380 nan 0.000 0.447 128 K N 1.338 121.740 120.400 0.003 0.000 2.295 128 K HA 0.252 4.573 4.320 0.001 0.000 0.270 128 K C -0.478 176.106 176.600 -0.026 0.000 1.011 128 K CA -0.327 55.949 56.287 -0.019 0.000 0.953 128 K CB 0.968 33.447 32.500 -0.036 0.000 0.956 128 K HN -0.029 nan 8.250 nan 0.000 0.477 129 A N 2.191 124.989 122.820 -0.037 0.000 2.450 129 A HA 0.384 4.704 4.320 0.001 0.000 0.255 129 A C -0.067 177.463 177.584 -0.089 0.000 1.096 129 A CA -0.167 51.842 52.037 -0.046 0.000 0.778 129 A CB 0.343 19.320 19.000 -0.038 0.000 1.031 129 A HN 0.763 nan 8.150 nan 0.000 0.494 130 A N 1.957 124.704 122.820 -0.123 0.000 2.304 130 A HA 0.765 5.085 4.320 0.001 0.000 0.271 130 A C 0.556 178.045 177.584 -0.159 0.000 1.091 130 A CA 0.180 52.087 52.037 -0.217 0.000 0.812 130 A CB 0.615 19.357 19.000 -0.430 0.000 1.056 130 A HN 2.032 nan 8.150 nan 0.000 0.489 131 G N 0.260 108.953 108.800 -0.177 0.000 2.746 131 G HA2 0.509 4.470 3.960 0.001 0.000 0.297 131 G HA3 0.509 4.470 3.960 0.001 0.000 0.297 131 G C -1.399 173.400 174.900 -0.168 0.000 1.426 131 G CA -0.714 44.307 45.100 -0.132 0.000 0.989 131 G HN 0.649 nan 8.290 nan 0.000 0.520 132 D N 0.486 120.811 120.400 -0.124 0.000 2.417 132 D HA 0.192 4.833 4.640 0.001 0.000 0.250 132 D C -0.538 175.567 176.300 -0.325 0.000 1.166 132 D CA 0.432 54.304 54.000 -0.213 0.000 0.881 132 D CB 2.451 43.234 40.800 -0.027 0.000 1.164 132 D HN 0.147 nan 8.370 nan 0.000 0.467 133 L N 4.136 125.030 121.223 -0.548 0.000 2.376 133 L HA 0.307 4.647 4.340 0.001 0.000 0.275 133 L C -1.628 174.962 176.870 -0.466 0.000 0.987 133 L CA -0.671 53.944 54.840 -0.375 0.000 0.828 133 L CB 1.100 42.990 42.059 -0.281 0.000 1.249 133 L HN 0.195 nan 8.230 nan 0.000 0.409 134 Y N 3.595 123.841 120.300 -0.091 0.000 2.361 134 Y HA 0.805 5.355 4.550 0.000 0.000 0.332 134 Y C 0.351 176.335 175.900 0.141 0.000 1.101 134 Y CA -0.378 57.744 58.100 0.037 0.000 1.137 134 Y CB 2.007 40.538 38.460 0.119 0.000 1.207 134 Y HN 0.732 nan 8.280 nan 0.000 0.463 135 A N 1.961 124.997 122.820 0.359 0.000 2.398 135 A HA 0.696 5.017 4.320 0.001 0.000 0.301 135 A C -1.607 176.173 177.584 0.327 0.000 1.041 135 A CA -0.718 51.533 52.037 0.356 0.000 0.711 135 A CB 0.914 20.035 19.000 0.202 0.000 1.240 135 A HN 0.500 nan 8.150 nan 0.000 0.420 136 V N 3.676 123.806 119.914 0.361 0.000 2.461 136 V HA 0.365 4.485 4.120 0.001 0.000 0.275 136 V C -0.011 176.213 176.094 0.216 0.000 1.047 136 V CA 0.041 62.476 62.300 0.225 0.000 0.955 136 V CB 0.741 32.682 31.823 0.196 0.000 0.988 136 V HN 0.717 nan 8.190 nan 0.000 0.471 137 L N 4.870 126.188 121.223 0.159 0.000 2.330 137 L HA 0.685 5.026 4.340 0.001 0.000 0.271 137 L C -0.043 177.032 176.870 0.341 0.000 1.013 137 L CA -0.532 54.438 54.840 0.217 0.000 0.816 137 L CB 1.759 43.834 42.059 0.027 0.000 1.287 137 L HN 0.579 nan 8.230 nan 0.000 0.435 138 N N 0.264 119.247 118.700 0.471 0.000 2.329 138 N HA 0.307 5.047 4.740 0.001 0.000 0.282 138 N C 0.067 175.838 175.510 0.435 0.000 1.198 138 N CA -0.627 52.702 53.050 0.464 0.000 0.790 138 N CB 2.564 41.218 38.487 0.278 0.000 1.579 138 N HN 0.504 nan 8.380 nan 0.000 0.475 139 R N 0.424 121.033 120.500 0.182 0.000 2.189 139 R HA 0.030 4.370 4.340 0.001 0.000 0.218 139 R C 0.222 176.616 176.300 0.155 0.000 1.074 139 R CA 0.625 56.687 56.100 -0.064 0.000 0.991 139 R CB -0.758 29.389 30.300 -0.255 0.000 0.883 139 R HN 0.481 nan 8.270 nan 0.000 0.457 140 N N 1.537 120.330 118.700 0.155 0.000 2.424 140 N HA 0.013 4.754 4.740 0.001 0.000 0.271 140 N C 0.749 176.260 175.510 0.001 0.000 0.985 140 N CA -0.097 52.992 53.050 0.065 0.000 0.921 140 N CB 1.508 40.012 38.487 0.029 0.000 1.149 140 N HN 0.059 nan 8.380 nan 0.000 0.492 141 K N 2.063 122.261 120.400 -0.336 0.000 2.280 141 K HA -0.060 4.261 4.320 0.001 0.000 0.202 141 K C -0.272 176.247 176.600 -0.134 0.000 1.047 141 K CA 1.226 57.197 56.287 -0.525 0.000 0.942 141 K CB 0.272 32.144 32.500 -1.048 0.000 0.739 141 K HN 0.354 nan 8.250 nan 0.000 0.457 142 D N 0.985 121.340 120.400 -0.075 0.000 2.369 142 D HA 0.125 4.766 4.640 0.001 0.000 0.211 142 D C -0.169 176.147 176.300 0.026 0.000 1.077 142 D CA 0.088 54.083 54.000 -0.008 0.000 0.842 142 D CB 0.680 41.470 40.800 -0.017 0.000 0.947 142 D HN 0.348 nan 8.370 nan 0.000 0.509 143 A N 1.118 123.963 122.820 0.041 0.000 2.454 143 A HA 0.515 4.836 4.320 0.001 0.000 0.260 143 A C 0.620 178.246 177.584 0.070 0.000 1.106 143 A CA -0.328 51.742 52.037 0.055 0.000 0.780 143 A CB 0.384 19.426 19.000 0.069 0.000 1.044 143 A HN 0.154 nan 8.150 nan 0.000 0.498 144 A N 2.433 125.285 122.820 0.054 0.000 2.462 144 A HA 0.536 4.857 4.320 0.001 0.000 0.243 144 A C 0.938 178.538 177.584 0.027 0.000 1.076 144 A CA 0.216 52.288 52.037 0.057 0.000 0.773 144 A CB -0.141 18.885 19.000 0.043 0.000 1.010 144 A HN 2.177 nan 8.150 nan 0.000 0.493 145 A N 2.167 124.990 122.820 0.006 0.000 2.524 145 A HA 0.498 4.818 4.320 0.001 0.000 0.250 145 A C 0.959 178.437 177.584 -0.177 0.000 1.078 145 A CA 0.426 52.387 52.037 -0.127 0.000 0.761 145 A CB -0.510 18.267 19.000 -0.372 0.000 1.012 145 A HN 1.592 nan 8.150 nan 0.000 0.500 146 G N 1.272 109.992 108.800 -0.134 0.000 2.537 146 G HA2 0.379 4.339 3.960 0.001 0.000 0.297 146 G HA3 0.379 4.339 3.960 0.001 0.000 0.297 146 G C 0.225 175.019 174.900 -0.177 0.000 1.310 146 G CA 0.046 45.077 45.100 -0.116 0.000 1.027 146 G HN 0.663 nan 8.290 nan 0.000 0.505 147 D N -1.019 119.300 120.400 -0.134 0.000 2.178 147 D HA -0.033 4.607 4.640 0.001 0.000 0.202 147 D C 2.402 178.587 176.300 -0.191 0.000 0.974 147 D CA 0.958 54.865 54.000 -0.155 0.000 0.841 147 D CB 0.239 40.977 40.800 -0.104 0.000 0.953 147 D HN 0.369 nan 8.370 nan 0.000 0.478 148 K N -0.099 120.202 120.400 -0.164 0.000 2.026 148 K HA -0.091 4.230 4.320 0.001 0.000 0.208 148 K C 2.037 178.335 176.600 -0.502 0.000 1.048 148 K CA 0.725 56.859 56.287 -0.255 0.000 0.929 148 K CB -0.319 32.139 32.500 -0.070 0.000 0.713 148 K HN 0.036 nan 8.250 nan 0.000 0.439 149 V N 1.763 121.457 119.914 -0.368 0.000 2.591 149 V HA -0.178 3.943 4.120 0.001 0.000 0.249 149 V C 1.769 177.607 176.094 -0.427 0.000 1.053 149 V CA 1.596 63.657 62.300 -0.397 0.000 1.068 149 V CB -0.167 31.571 31.823 -0.142 0.000 0.689 149 V HN 0.247 nan 8.190 nan 0.000 0.462 150 K N -0.277 119.850 120.400 -0.455 0.000 2.097 150 K HA -0.102 4.218 4.320 0.001 0.000 0.205 150 K C 2.315 178.714 176.600 -0.336 0.000 1.050 150 K CA 1.597 57.575 56.287 -0.515 0.000 0.938 150 K CB -0.250 31.923 32.500 -0.546 0.000 0.718 150 K HN 0.424 nan 8.250 nan 0.000 0.442 151 S N 0.968 116.490 115.700 -0.296 0.000 2.382 151 S HA -0.133 4.338 4.470 0.001 0.000 0.228 151 S C 2.095 176.556 174.600 -0.232 0.000 1.027 151 S CA 1.187 59.251 58.200 -0.226 0.000 0.991 151 S CB -0.157 62.924 63.200 -0.199 0.000 0.823 151 S HN 0.424 nan 8.310 nan 0.000 0.469 152 A N 1.069 123.689 122.820 -0.334 0.000 1.933 152 A HA -0.034 4.287 4.320 0.001 0.000 0.218 152 A C 2.298 179.784 177.584 -0.162 0.000 1.175 152 A CA 1.310 53.187 52.037 -0.266 0.000 0.628 152 A CB -0.802 17.958 19.000 -0.400 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.439 119.358 119.914 -0.195 0.000 2.295 153 V HA -0.226 3.894 4.120 0.001 0.000 0.246 153 V C 2.826 178.865 176.094 -0.090 0.000 1.049 153 V CA 2.339 64.553 62.300 -0.144 0.000 1.024 153 V CB -0.805 30.881 31.823 -0.227 0.000 0.648 153 V HN 0.676 nan 8.190 nan 0.000 0.447 154 S N -0.015 115.626 115.700 -0.099 0.000 2.368 154 S HA -0.190 4.281 4.470 0.001 0.000 0.225 154 S C 2.066 176.633 174.600 -0.056 0.000 1.030 154 S CA 1.623 59.785 58.200 -0.064 0.000 0.999 154 S CB -0.350 62.808 63.200 -0.069 0.000 0.844 154 S HN 0.620 nan 8.310 nan 0.000 0.459 155 A N 0.610 123.389 122.820 -0.069 0.000 2.067 155 A HA 0.361 4.681 4.320 0.001 0.000 0.219 155 A C 2.115 179.679 177.584 -0.034 0.000 1.158 155 A CA 1.397 53.406 52.037 -0.047 0.000 0.661 155 A CB -0.838 18.133 19.000 -0.048 0.000 0.801 155 A HN 0.741 nan 8.150 nan 0.000 0.452 156 A N -1.477 121.317 122.820 -0.043 0.000 2.259 156 A HA 0.354 4.674 4.320 0.001 0.000 0.208 156 A C 1.050 178.604 177.584 -0.051 0.000 1.201 156 A CA 1.044 53.055 52.037 -0.042 0.000 0.824 156 A CB -0.877 18.085 19.000 -0.063 0.000 0.838 156 A HN 0.805 nan 8.150 nan 0.000 0.485 157 T N -0.631 113.900 114.554 -0.039 0.000 4.039 157 T HA -0.154 4.196 4.350 0.001 0.000 0.352 157 T C -0.086 174.593 174.700 -0.036 0.000 0.756 157 T CA 1.208 63.291 62.100 -0.029 0.000 1.923 157 T CB -2.163 66.694 68.868 -0.019 0.000 1.848 157 T HN 0.437 nan 8.240 nan 0.000 0.835 158 L N -0.023 121.178 121.223 -0.037 0.000 2.319 158 L HA 0.609 4.949 4.340 0.001 0.000 0.267 158 L C 0.380 177.284 176.870 0.058 0.000 1.011 158 L CA -1.062 53.776 54.840 -0.003 0.000 0.818 158 L CB 1.755 43.807 42.059 -0.012 0.000 1.316 158 L HN 0.107 nan 8.230 nan 0.000 0.432 159 E N 0.592 120.856 120.200 0.106 0.000 2.113 159 E HA 0.117 4.468 4.350 0.001 0.000 0.273 159 E C -0.086 176.643 176.600 0.214 0.000 0.924 159 E CA -0.388 56.081 56.400 0.114 0.000 0.764 159 E CB 1.455 31.193 29.700 0.064 0.000 1.104 159 E HN 0.407 nan 8.360 nan 0.000 0.406 160 F N 3.134 123.080 119.950 -0.008 0.000 2.250 160 F HA -0.222 4.305 4.527 0.000 0.000 0.301 160 F C 2.206 178.041 175.800 0.058 0.000 1.077 160 F CA 1.813 59.754 58.000 -0.099 0.000 1.348 160 F CB -0.033 38.821 39.000 -0.243 0.000 1.040 160 F HN 0.465 nan 8.300 nan 0.000 0.509 161 S N -0.546 115.147 115.700 -0.011 0.000 2.440 161 S HA -0.186 4.285 4.470 0.001 0.000 0.238 161 S C 1.862 176.404 174.600 -0.097 0.000 1.010 161 S CA 0.912 59.065 58.200 -0.078 0.000 0.972 161 S CB -0.491 62.704 63.200 -0.007 0.000 0.774 161 S HN 0.338 nan 8.310 nan 0.000 0.501 162 K N 0.285 120.670 120.400 -0.024 0.000 2.365 162 K HA 0.256 4.577 4.320 0.001 0.000 0.197 162 K C -0.162 176.367 176.600 -0.117 0.000 1.042 162 K CA -0.065 56.188 56.287 -0.057 0.000 0.987 162 K CB -0.335 32.139 32.500 -0.043 0.000 0.779 162 K HN 0.419 nan 8.250 nan 0.000 0.484 163 F N 1.232 120.957 119.950 -0.375 0.000 2.518 163 F HA 0.116 4.644 4.527 0.001 0.000 0.359 163 F C 1.005 176.522 175.800 -0.472 0.000 1.118 163 F CA -0.492 57.256 58.000 -0.419 0.000 1.287 163 F CB 0.138 38.831 39.000 -0.513 0.000 1.132 163 F HN -0.206 nan 8.300 nan 0.000 0.587 164 I N 2.032 122.349 120.570 -0.421 0.000 2.331 164 I HA 0.165 4.336 4.170 0.001 0.000 0.292 164 I C 0.298 176.177 176.117 -0.397 0.000 0.998 164 I CA -0.307 60.698 61.300 -0.492 0.000 1.267 164 I CB 1.340 38.881 38.000 -0.766 0.000 1.386 164 I HN 0.489 nan 8.210 nan 0.000 0.476 165 S N 2.833 118.434 115.700 -0.164 0.000 2.580 165 S HA 0.167 4.637 4.470 0.001 0.000 0.274 165 S C 1.168 175.821 174.600 0.088 0.000 1.329 165 S CA -0.254 57.944 58.200 -0.003 0.000 1.036 165 S CB 0.732 63.948 63.200 0.026 0.000 0.919 165 S HN 0.787 nan 8.310 nan 0.000 0.515 166 T N 1.051 115.723 114.554 0.197 0.000 3.086 166 T HA 0.132 4.482 4.350 0.001 0.000 0.250 166 T C 1.348 176.149 174.700 0.168 0.000 1.074 166 T CA 0.141 62.386 62.100 0.242 0.000 0.988 166 T CB -0.179 68.881 68.868 0.320 0.000 0.988 166 T HN 0.783 nan 8.240 nan 0.000 0.530 167 K N 1.613 122.091 120.400 0.130 0.000 2.365 167 K HA 0.015 4.335 4.320 0.001 0.000 0.199 167 K C 1.161 177.805 176.600 0.073 0.000 1.045 167 K CA 0.980 57.328 56.287 0.102 0.000 0.962 167 K CB -0.105 32.447 32.500 0.087 0.000 0.759 167 K HN 0.386 nan 8.250 nan 0.000 0.469 168 E N 0.781 121.021 120.200 0.067 0.000 2.423 168 E HA 0.107 4.457 4.350 0.001 0.000 0.198 168 E C -0.086 176.542 176.600 0.046 0.000 1.038 168 E CA -0.295 56.133 56.400 0.047 0.000 1.011 168 E CB 0.345 30.068 29.700 0.037 0.000 1.118 168 E HN 0.335 nan 8.360 nan 0.000 0.451 169 N N 0.723 119.456 118.700 0.056 0.000 2.203 169 N HA 0.037 4.778 4.740 0.001 0.000 0.207 169 N C -0.380 175.149 175.510 0.030 0.000 1.130 169 N CA 0.019 53.098 53.050 0.047 0.000 0.861 169 N CB 0.484 39.009 38.487 0.065 0.000 1.005 169 N HN 0.106 nan 8.380 nan 0.000 0.507 170 N N -0.371 118.340 118.700 0.017 0.000 2.725 170 N HA -0.171 4.569 4.740 0.001 0.000 0.249 170 N C -0.895 174.581 175.510 -0.057 0.000 1.103 170 N CA 0.516 53.560 53.050 -0.009 0.000 0.707 170 N CB -1.778 36.707 38.487 -0.002 0.000 1.043 170 N HN 0.268 nan 8.380 nan 0.000 0.553 171 c N 0.672 119.224 118.600 -0.081 0.000 2.637 171 c HA 0.643 5.213 4.570 0.001 0.000 0.418 171 c C 1.182 174.996 174.090 -0.461 0.000 1.319 171 c CA -0.362 55.807 56.329 -0.265 0.000 1.949 171 c CB -0.215 42.125 42.510 -0.284 0.000 2.639 171 c HN 0.499 nan 8.230 nan 0.000 0.594 172 A N 3.225 125.705 122.820 -0.567 0.000 2.356 172 A HA 0.814 5.135 4.320 0.001 0.000 0.310 172 A C -1.378 175.883 177.584 -0.540 0.000 1.075 172 A CA -0.381 51.400 52.037 -0.427 0.000 0.746 172 A CB 0.630 19.490 19.000 -0.233 0.000 1.221 172 A HN 0.814 nan 8.150 nan 0.000 0.443 173 Y N 0.358 120.596 120.300 -0.104 0.000 2.485 173 Y HA 0.478 5.029 4.550 0.001 0.000 0.345 173 Y C -0.062 175.744 175.900 -0.157 0.000 0.998 173 Y CA -0.869 57.127 58.100 -0.174 0.000 1.059 173 Y CB 1.888 40.375 38.460 0.046 0.000 1.234 173 Y HN 0.631 nan 8.280 nan 0.000 0.461 174 D N 1.410 121.761 120.400 -0.082 0.000 2.499 174 D HA 0.178 4.819 4.640 0.001 0.000 0.225 174 D C 0.072 176.373 176.300 0.002 0.000 1.124 174 D CA 0.064 54.043 54.000 -0.034 0.000 0.938 174 D CB -0.091 40.682 40.800 -0.044 0.000 1.014 174 D HN 0.690 nan 8.370 nan 0.000 0.517 175 N N 1.681 120.401 118.700 0.033 0.000 2.223 175 N HA -0.144 4.596 4.740 0.001 0.000 0.185 175 N C 0.881 176.382 175.510 -0.016 0.000 1.016 175 N CA 0.829 53.884 53.050 0.009 0.000 0.863 175 N CB 0.318 38.819 38.487 0.024 0.000 0.983 175 N HN 0.422 nan 8.380 nan 0.000 0.429 176 D N 0.154 120.544 120.400 -0.017 0.000 2.117 176 D HA -0.144 4.496 4.640 0.001 0.000 0.197 176 D C 2.028 178.304 176.300 -0.040 0.000 0.987 176 D CA 0.945 54.927 54.000 -0.029 0.000 0.829 176 D CB -0.397 40.386 40.800 -0.029 0.000 0.961 176 D HN 0.179 nan 8.370 nan 0.000 0.460 177 S N 0.479 116.148 115.700 -0.053 0.000 2.368 177 S HA -0.106 4.364 4.470 0.001 0.000 0.225 177 S C 2.262 176.833 174.600 -0.047 0.000 1.030 177 S CA 0.544 58.683 58.200 -0.101 0.000 0.999 177 S CB -0.333 62.729 63.200 -0.230 0.000 0.844 177 S HN 0.173 nan 8.310 nan 0.000 0.459 178 L N 0.764 122.001 121.223 0.024 0.000 2.046 178 L HA -0.102 4.238 4.340 0.001 0.000 0.208 178 L C 2.831 179.711 176.870 0.017 0.000 1.077 178 L CA 1.634 56.511 54.840 0.063 0.000 0.747 178 L CB -0.429 41.659 42.059 0.048 0.000 0.896 178 L HN 0.324 nan 8.230 nan 0.000 0.432 179 K N -0.240 120.150 120.400 -0.016 0.000 2.057 179 K HA -0.143 4.178 4.320 0.001 0.000 0.206 179 K C 2.328 178.921 176.600 -0.012 0.000 1.050 179 K CA 1.729 58.003 56.287 -0.022 0.000 0.935 179 K CB -0.177 32.301 32.500 -0.038 0.000 0.715 179 K HN 0.376 nan 8.250 nan 0.000 0.439 180 S N 1.234 116.922 115.700 -0.020 0.000 2.406 180 S HA -0.059 4.412 4.470 0.001 0.000 0.228 180 S C 1.991 176.586 174.600 -0.009 0.000 1.020 180 S CA 0.662 58.851 58.200 -0.019 0.000 0.965 180 S CB -0.480 62.700 63.200 -0.032 0.000 0.798 180 S HN 0.178 nan 8.310 nan 0.000 0.488 181 L N 0.816 122.037 121.223 -0.004 0.000 2.265 181 L HA 0.010 4.350 4.340 0.001 0.000 0.215 181 L C 2.348 179.245 176.870 0.044 0.000 1.117 181 L CA 0.767 55.620 54.840 0.021 0.000 0.782 181 L CB -0.633 41.454 42.059 0.047 0.000 0.914 181 L HN 0.339 nan 8.230 nan 0.000 0.441 182 L N -0.301 120.946 121.223 0.041 0.000 2.187 182 L HA -0.211 4.129 4.340 0.001 0.000 0.213 182 L C 2.571 179.463 176.870 0.036 0.000 1.100 182 L CA 1.835 56.703 54.840 0.047 0.000 0.765 182 L CB -0.819 41.265 42.059 0.040 0.000 0.904 182 L HN 0.473 nan 8.230 nan 0.000 0.437 183 T N -4.277 110.291 114.554 0.023 0.000 3.100 183 T HA 0.064 4.414 4.350 0.001 0.000 0.253 183 T C 0.962 175.674 174.700 0.020 0.000 1.118 183 T CA -0.082 62.028 62.100 0.017 0.000 1.058 183 T CB 0.200 69.073 68.868 0.008 0.000 0.953 183 T HN -0.024 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.028 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543