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 1ywa_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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 2.307 120.906 118.600 -0.002 0.000 2.285 2 c HA 0.654 5.224 4.570 0.001 0.000 0.335 2 c C 1.724 175.849 174.090 0.059 0.000 1.267 2 c CA 0.444 56.788 56.329 0.025 0.000 1.762 2 c CB -0.063 42.478 42.510 0.052 0.000 2.365 2 c HN 1.063 nan 8.230 nan 0.000 0.527 3 T N -1.473 113.118 114.554 0.063 0.000 3.004 3 T HA 0.184 4.535 4.350 0.001 0.000 0.266 3 T C 0.231 174.957 174.700 0.044 0.000 0.986 3 T CA 0.028 62.159 62.100 0.052 0.000 0.902 3 T CB 0.149 69.044 68.868 0.045 0.000 1.118 3 T HN 0.488 nan 8.240 nan 0.000 0.522 4 K N 2.766 123.189 120.400 0.038 0.000 2.221 4 K HA 0.456 4.776 4.320 0.001 0.000 0.258 4 K C -1.132 175.389 176.600 -0.132 0.000 0.944 4 K CA -0.634 55.634 56.287 -0.033 0.000 0.823 4 K CB 1.652 34.136 32.500 -0.026 0.000 1.113 4 K HN 0.084 nan 8.250 nan 0.000 0.431 5 N N 1.808 120.446 118.700 -0.102 0.000 2.645 5 N HA 0.158 4.898 4.740 0.001 0.000 0.233 5 N C -0.936 174.479 175.510 -0.160 0.000 1.058 5 N CA -0.251 52.729 53.050 -0.118 0.000 0.942 5 N CB 0.408 38.863 38.487 -0.054 0.000 1.210 5 N HN 0.601 nan 8.380 nan 0.000 0.512 6 A N 3.858 126.497 122.820 -0.301 0.000 2.462 6 A HA 0.299 4.620 4.320 0.001 0.000 0.243 6 A C 0.209 177.718 177.584 -0.125 0.000 1.076 6 A CA -0.205 51.692 52.037 -0.234 0.000 0.773 6 A CB 0.091 18.873 19.000 -0.363 0.000 1.010 6 A HN 0.601 nan 8.150 nan 0.000 0.493 7 I N 1.976 122.504 120.570 -0.071 0.000 2.331 7 I HA 0.364 4.535 4.170 0.001 0.000 0.292 7 I C 1.011 177.087 176.117 -0.068 0.000 0.998 7 I CA -0.271 60.994 61.300 -0.058 0.000 1.267 7 I CB 0.536 38.517 38.000 -0.031 0.000 1.386 7 I HN 0.738 nan 8.210 nan 0.000 0.476 8 A N 6.217 128.981 122.820 -0.094 0.000 2.386 8 A HA 0.134 4.454 4.320 0.001 0.000 0.248 8 A C 0.493 178.037 177.584 -0.066 0.000 1.082 8 A CA -0.300 51.654 52.037 -0.137 0.000 0.789 8 A CB 0.169 19.062 19.000 -0.179 0.000 1.025 8 A HN 0.790 nan 8.150 nan 0.000 0.490 9 Q N 0.758 120.516 119.800 -0.069 0.000 2.283 9 Q HA 0.053 4.394 4.340 0.001 0.000 0.301 9 Q C -0.369 175.687 176.000 0.093 0.000 1.063 9 Q CA 0.423 56.253 55.803 0.046 0.000 0.952 9 Q CB 0.216 29.013 28.738 0.099 0.000 1.166 9 Q HN 0.712 nan 8.270 nan 0.000 0.381 10 T N 3.386 117.993 114.554 0.088 0.000 2.888 10 T HA 0.256 4.607 4.350 0.001 0.000 0.301 10 T C 0.864 175.635 174.700 0.119 0.000 1.001 10 T CA 0.742 62.894 62.100 0.088 0.000 1.147 10 T CB 0.438 69.345 68.868 0.065 0.000 0.931 10 T HN 0.937 nan 8.240 nan 0.000 0.541 11 G N 2.986 111.860 108.800 0.122 0.000 2.160 11 G HA2 -0.259 3.701 3.960 0.001 0.000 0.251 11 G HA3 -0.259 3.701 3.960 0.001 0.000 0.251 11 G C 0.083 175.080 174.900 0.161 0.000 1.008 11 G CA -0.243 44.928 45.100 0.119 0.000 0.724 11 G HN 0.776 nan 8.290 nan 0.000 0.514 12 F N 1.454 121.433 119.950 0.049 0.000 2.623 12 F HA 0.334 4.861 4.527 0.001 0.000 0.383 12 F C 0.507 176.363 175.800 0.094 0.000 1.077 12 F CA -0.614 57.420 58.000 0.057 0.000 1.268 12 F CB 0.574 39.607 39.000 0.055 0.000 1.053 12 F HN 0.124 nan 8.300 nan 0.000 0.571 13 N N 6.336 124.709 118.700 -0.544 0.000 2.678 13 N HA 0.051 4.792 4.740 0.001 0.000 0.231 13 N C 0.881 175.944 175.510 -0.745 0.000 1.038 13 N CA -0.128 52.657 53.050 -0.442 0.000 0.932 13 N CB 0.626 39.011 38.487 -0.171 0.000 1.176 13 N HN 0.893 nan 8.380 nan 0.000 0.511 14 K N 2.471 122.498 120.400 -0.623 0.000 2.057 14 K HA -0.121 4.199 4.320 0.001 0.000 0.207 14 K C 0.215 176.893 176.600 0.130 0.000 1.049 14 K CA 1.393 57.546 56.287 -0.223 0.000 0.931 14 K CB 0.287 32.871 32.500 0.140 0.000 0.714 14 K HN 0.345 nan 8.250 nan 0.000 0.440 15 D N 0.659 121.088 120.400 0.048 0.000 2.178 15 D HA -0.101 4.540 4.640 0.001 0.000 0.202 15 D C 1.679 178.035 176.300 0.094 0.000 0.974 15 D CA 1.048 55.105 54.000 0.096 0.000 0.841 15 D CB 0.093 40.919 40.800 0.044 0.000 0.953 15 D HN 0.257 nan 8.370 nan 0.000 0.478 16 K N -0.517 119.910 120.400 0.044 0.000 2.057 16 K HA -0.136 4.185 4.320 0.001 0.000 0.206 16 K C 2.111 178.783 176.600 0.120 0.000 1.050 16 K CA 0.623 56.943 56.287 0.054 0.000 0.935 16 K CB -0.169 32.353 32.500 0.037 0.000 0.715 16 K HN 0.183 nan 8.250 nan 0.000 0.439 17 Y N 0.325 120.661 120.300 0.060 0.000 2.163 17 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 17 Y C 0.645 176.585 175.900 0.067 0.000 1.136 17 Y CA 1.258 59.454 58.100 0.159 0.000 1.147 17 Y CB 0.136 38.670 38.460 0.123 0.000 0.987 17 Y HN -0.141 nan 8.280 nan 0.000 0.509 18 F N 2.078 122.199 119.950 0.285 0.000 2.752 18 F HA 0.162 4.689 4.527 0.000 0.000 0.332 18 F C 0.814 176.642 175.800 0.045 0.000 1.188 18 F CA -0.441 57.654 58.000 0.158 0.000 1.296 18 F CB -0.558 38.544 39.000 0.170 0.000 1.526 18 F HN 0.230 nan 8.300 nan 0.000 0.576 19 N N -0.137 118.615 118.700 0.087 0.000 2.236 19 N HA 0.167 4.908 4.740 0.001 0.000 0.196 19 N C 1.479 176.978 175.510 -0.019 0.000 1.114 19 N CA 0.639 53.701 53.050 0.019 0.000 0.859 19 N CB 0.486 38.950 38.487 -0.039 0.000 0.982 19 N HN 0.449 nan 8.380 nan 0.000 0.493 20 G N -0.356 108.436 108.800 -0.012 0.000 2.195 20 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 20 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 20 G C -0.312 174.528 174.900 -0.101 0.000 0.984 20 G CA 0.284 45.364 45.100 -0.033 0.000 0.633 20 G HN 0.605 nan 8.290 nan 0.000 0.525 21 D N -0.363 119.924 120.400 -0.189 0.000 2.466 21 D HA 0.603 5.243 4.640 0.001 0.000 0.262 21 D C 0.642 176.723 176.300 -0.364 0.000 1.177 21 D CA -0.315 53.517 54.000 -0.279 0.000 1.035 21 D CB 1.493 42.082 40.800 -0.351 0.000 1.105 21 D HN 0.204 nan 8.370 nan 0.000 0.551 22 V N 1.152 120.808 119.914 -0.429 0.000 2.539 22 V HA 0.358 4.479 4.120 0.001 0.000 0.292 22 V C -0.617 175.062 176.094 -0.693 0.000 1.045 22 V CA -0.482 61.525 62.300 -0.490 0.000 0.945 22 V CB 1.212 32.733 31.823 -0.503 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 3.053 124.054 121.300 -0.498 0.000 2.587 23 W HA 0.630 5.291 4.660 0.002 0.000 0.324 23 W C -0.937 175.268 176.519 -0.523 0.000 1.040 23 W CA -0.522 56.582 57.345 -0.401 0.000 1.222 23 W CB 1.392 30.720 29.460 -0.219 0.000 1.381 23 W HN 0.449 nan 8.180 nan 0.000 0.483 24 Y N 1.857 122.233 120.300 0.126 0.000 2.342 24 Y HA 0.443 4.994 4.550 0.001 0.000 0.334 24 Y C 0.363 176.310 175.900 0.079 0.000 1.067 24 Y CA -1.239 56.833 58.100 -0.046 0.000 1.128 24 Y CB 0.771 39.129 38.460 -0.170 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.121 123.154 119.914 0.199 0.000 2.470 25 V HA 0.021 4.142 4.120 0.001 0.000 0.276 25 V C 0.897 177.143 176.094 0.253 0.000 1.040 25 V CA 0.653 63.083 62.300 0.217 0.000 1.008 25 V CB 0.640 32.568 31.823 0.175 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.340 115.052 114.554 0.264 0.000 3.023 26 T HA 0.211 4.561 4.350 0.001 0.000 0.249 26 T C 0.156 175.028 174.700 0.287 0.000 1.050 26 T CA 0.117 62.370 62.100 0.254 0.000 1.088 26 T CB 0.174 69.177 68.868 0.226 0.000 0.946 26 T HN 0.645 nan 8.240 nan 0.000 0.480 27 D N -0.101 120.506 120.400 0.345 0.000 2.736 27 D HA 0.551 5.191 4.640 0.001 0.000 0.223 27 D C -1.585 175.032 176.300 0.528 0.000 1.231 27 D CA -0.831 53.399 54.000 0.384 0.000 0.818 27 D CB 1.640 42.662 40.800 0.371 0.000 1.587 27 D HN 0.455 nan 8.370 nan 0.000 0.463 28 Y N 0.254 120.729 120.300 0.292 0.000 2.615 28 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 28 Y C -2.302 173.444 175.900 -0.257 0.000 1.089 28 Y CA -1.463 56.711 58.100 0.123 0.000 1.049 28 Y CB 1.323 39.805 38.460 0.037 0.000 1.296 28 Y HN 0.425 nan 8.280 nan 0.000 0.470 29 L N 3.384 124.298 121.223 -0.515 0.000 2.528 29 L HA 0.488 4.828 4.340 0.001 0.000 0.267 29 L C -1.927 174.842 176.870 -0.169 0.000 0.961 29 L CA -0.296 54.118 54.840 -0.710 0.000 0.866 29 L CB 1.783 43.006 42.059 -1.392 0.000 1.248 29 L HN 0.879 nan 8.230 nan 0.000 0.404 30 D N 4.331 124.696 120.400 -0.058 0.000 2.256 30 D HA 0.294 4.935 4.640 0.001 0.000 0.240 30 D C 1.005 177.287 176.300 -0.029 0.000 1.062 30 D CA -0.310 53.687 54.000 -0.005 0.000 0.832 30 D CB 1.754 42.572 40.800 0.028 0.000 1.135 30 D HN 0.693 nan 8.370 nan 0.000 0.484 31 L N 2.273 123.500 121.223 0.006 0.000 2.275 31 L HA -0.044 4.297 4.340 0.001 0.000 0.215 31 L C 0.706 177.570 176.870 -0.009 0.000 1.119 31 L CA 0.946 55.796 54.840 0.017 0.000 0.790 31 L CB -0.070 42.031 42.059 0.070 0.000 0.919 31 L HN 0.333 nan 8.230 nan 0.000 0.443 32 E N 0.884 121.070 120.200 -0.022 0.000 2.261 32 E HA 0.112 4.463 4.350 0.001 0.000 0.239 32 E C -1.585 174.998 176.600 -0.028 0.000 0.991 32 E CA -1.604 54.780 56.400 -0.028 0.000 0.847 32 E CB 0.883 30.561 29.700 -0.037 0.000 1.223 32 E HN 0.110 nan 8.360 nan 0.000 0.446 33 P HA -0.137 nan 4.420 nan 0.000 0.222 33 P C 0.249 177.546 177.300 -0.005 0.000 1.147 33 P CA 0.906 63.997 63.100 -0.014 0.000 0.790 33 P CB 0.417 32.096 31.700 -0.035 0.000 0.780 34 D N -0.200 120.189 120.400 -0.018 0.000 2.363 34 D HA -0.055 4.585 4.640 0.001 0.000 0.226 34 D C 1.078 177.357 176.300 -0.034 0.000 1.020 34 D CA 0.551 54.539 54.000 -0.020 0.000 0.892 34 D CB -0.455 40.333 40.800 -0.020 0.000 0.900 34 D HN 0.127 nan 8.370 nan 0.000 0.531 35 D N -0.078 120.294 120.400 -0.046 0.000 2.317 35 D HA -0.039 4.601 4.640 0.001 0.000 0.211 35 D C 0.905 177.142 176.300 -0.105 0.000 0.966 35 D CA 0.456 54.412 54.000 -0.073 0.000 0.876 35 D CB 0.597 41.345 40.800 -0.086 0.000 0.927 35 D HN 0.171 nan 8.370 nan 0.000 0.519 36 V N -2.948 116.904 119.914 -0.103 0.000 2.962 36 V HA 0.644 4.764 4.120 0.001 0.000 0.313 36 V C -2.805 173.223 176.094 -0.110 0.000 1.099 36 V CA -2.307 59.876 62.300 -0.195 0.000 0.971 36 V CB 1.862 33.479 31.823 -0.344 0.000 1.028 36 V HN -0.324 nan 8.190 nan 0.000 0.430 37 P HA 0.337 nan 4.420 nan 0.000 0.271 37 P C 0.169 177.530 177.300 0.102 0.000 1.233 37 P CA -0.260 62.848 63.100 0.014 0.000 0.789 37 P CB 0.511 32.273 31.700 0.104 0.000 0.951 38 K N 0.325 120.795 120.400 0.117 0.000 2.366 38 K HA 0.035 4.356 4.320 0.001 0.000 0.198 38 K C 0.384 177.095 176.600 0.184 0.000 1.044 38 K CA 0.836 57.214 56.287 0.151 0.000 0.973 38 K CB 0.149 32.694 32.500 0.076 0.000 0.767 38 K HN 0.331 nan 8.250 nan 0.000 0.475 39 R N 0.175 120.773 120.500 0.164 0.000 2.476 39 R HA 0.361 4.702 4.340 0.001 0.000 0.305 39 R C -1.456 174.961 176.300 0.195 0.000 0.965 39 R CA -0.595 55.597 56.100 0.153 0.000 0.867 39 R CB 1.384 31.728 30.300 0.074 0.000 1.176 39 R HN -0.047 nan 8.270 nan 0.000 0.447 40 Y N 0.229 120.535 120.300 0.010 0.000 2.624 40 Y HA 0.392 4.943 4.550 0.001 0.000 0.334 40 Y C -1.251 174.654 175.900 0.009 0.000 1.155 40 Y CA -0.514 57.546 58.100 -0.068 0.000 1.046 40 Y CB 2.014 40.360 38.460 -0.189 0.000 1.316 40 Y HN 0.639 nan 8.280 nan 0.000 0.457 41 c N 2.578 121.057 118.600 -0.201 0.000 2.698 41 c HA 1.003 5.574 4.570 0.001 0.000 0.309 41 c C -0.790 173.332 174.090 0.054 0.000 1.186 41 c CA -0.539 55.845 56.329 0.091 0.000 1.474 41 c CB 0.918 43.528 42.510 0.166 0.000 2.020 41 c HN 0.872 nan 8.230 nan 0.000 0.474 42 A N 1.462 124.424 122.820 0.236 0.000 2.594 42 A HA 1.028 5.348 4.320 0.001 0.000 0.295 42 A C -1.101 176.574 177.584 0.151 0.000 1.071 42 A CA 0.124 52.198 52.037 0.062 0.000 0.685 42 A CB 1.382 20.273 19.000 -0.182 0.000 1.285 42 A HN 2.022 nan 8.150 nan 0.000 0.405 43 A N 0.257 123.144 122.820 0.111 0.000 2.602 43 A HA 0.919 5.239 4.320 0.001 0.000 0.290 43 A C -1.234 176.361 177.584 0.018 0.000 1.114 43 A CA -0.037 51.995 52.037 -0.008 0.000 0.683 43 A CB 1.019 19.902 19.000 -0.196 0.000 1.281 43 A HN 2.355 nan 8.150 nan 0.000 0.416 44 L N -2.493 118.715 121.223 -0.025 0.000 2.469 44 L HA 1.029 5.370 4.340 0.001 0.000 0.256 44 L C -0.382 176.484 176.870 -0.007 0.000 1.006 44 L CA -0.907 53.953 54.840 0.033 0.000 0.832 44 L CB 1.818 43.914 42.059 0.062 0.000 1.421 44 L HN 1.332 nan 8.230 nan 0.000 0.410 45 A N 0.997 123.830 122.820 0.022 0.000 2.337 45 A HA 1.002 5.323 4.320 0.001 0.000 0.331 45 A C -0.491 177.125 177.584 0.054 0.000 1.137 45 A CA -0.125 51.908 52.037 -0.008 0.000 0.807 45 A CB 1.595 20.582 19.000 -0.021 0.000 1.250 45 A HN 1.448 nan 8.150 nan 0.000 0.468 46 A N 0.510 123.357 122.820 0.044 0.000 2.408 46 A HA 0.884 5.204 4.320 0.001 0.000 0.295 46 A C -0.141 177.566 177.584 0.205 0.000 1.040 46 A CA 0.129 52.256 52.037 0.149 0.000 0.707 46 A CB 1.314 20.305 19.000 -0.015 0.000 1.235 46 A HN 2.400 nan 8.150 nan 0.000 0.418 47 G N -0.114 108.880 108.800 0.322 0.000 2.506 47 G HA2 0.564 4.525 3.960 0.001 0.000 0.292 47 G HA3 0.564 4.525 3.960 0.001 0.000 0.292 47 G C -1.027 173.959 174.900 0.142 0.000 1.425 47 G CA -0.356 44.877 45.100 0.222 0.000 0.788 47 G HN 0.722 nan 8.290 nan 0.000 0.490 48 T N 0.637 115.237 114.554 0.077 0.000 2.799 48 T HA 0.653 5.004 4.350 0.001 0.000 0.286 48 T C 0.124 174.833 174.700 0.016 0.000 0.973 48 T CA 0.340 62.448 62.100 0.012 0.000 1.035 48 T CB 1.364 70.230 68.868 -0.004 0.000 0.932 48 T HN 1.251 nan 8.240 nan 0.000 0.469 49 A N 2.616 125.440 122.820 0.007 0.000 2.310 49 A HA 0.659 4.979 4.320 0.001 0.000 0.304 49 A C 0.651 178.235 177.584 0.001 0.000 1.231 49 A CA -0.677 51.364 52.037 0.008 0.000 0.799 49 A CB 0.665 19.673 19.000 0.013 0.000 1.162 49 A HN 0.979 nan 8.150 nan 0.000 0.486 50 S N 1.798 117.498 115.700 0.001 0.000 3.631 50 S HA -0.090 4.380 4.470 0.001 0.000 0.366 50 S C 1.545 176.143 174.600 -0.004 0.000 0.993 50 S CA 1.802 60.002 58.200 -0.001 0.000 1.167 50 S CB -1.310 61.890 63.200 -0.000 0.000 0.909 50 S HN 2.948 nan 8.310 nan 0.000 0.478 51 G N -0.225 108.570 108.800 -0.007 0.000 2.205 51 G HA2 -0.272 3.688 3.960 0.001 0.000 0.261 51 G HA3 -0.272 3.688 3.960 0.001 0.000 0.261 51 G C -0.178 174.709 174.900 -0.022 0.000 0.980 51 G CA 0.641 45.734 45.100 -0.012 0.000 0.632 51 G HN 0.705 nan 8.290 nan 0.000 0.533 52 K N 0.164 120.550 120.400 -0.023 0.000 2.185 52 K HA 0.614 4.935 4.320 0.001 0.000 0.269 52 K C -0.235 176.331 176.600 -0.057 0.000 0.987 52 K CA -1.124 55.144 56.287 -0.032 0.000 0.865 52 K CB 2.220 34.710 32.500 -0.017 0.000 1.090 52 K HN 0.196 nan 8.250 nan 0.000 0.450 53 L N 3.689 124.849 121.223 -0.105 0.000 2.361 53 L HA 0.156 4.497 4.340 0.001 0.000 0.278 53 L C -0.407 176.388 176.870 -0.124 0.000 1.113 53 L CA 0.741 55.459 54.840 -0.204 0.000 0.849 53 L CB 0.131 41.977 42.059 -0.356 0.000 1.155 53 L HN 0.320 nan 8.230 nan 0.000 0.452 54 K N 4.688 125.062 120.400 -0.043 0.000 2.435 54 K HA 0.571 4.892 4.320 0.001 0.000 0.251 54 K C -1.111 175.567 176.600 0.131 0.000 0.954 54 K CA -0.681 55.632 56.287 0.043 0.000 0.820 54 K CB 2.236 34.769 32.500 0.054 0.000 1.292 54 K HN 0.550 nan 8.250 nan 0.000 0.436 55 E N 0.414 120.691 120.200 0.128 0.000 2.317 55 E HA 0.623 4.974 4.350 0.001 0.000 0.270 55 E C -1.307 175.385 176.600 0.153 0.000 0.885 55 E CA -1.010 55.476 56.400 0.143 0.000 0.760 55 E CB 2.455 32.221 29.700 0.110 0.000 1.227 55 E HN 0.615 nan 8.360 nan 0.000 0.434 56 A N 3.335 126.239 122.820 0.140 0.000 2.331 56 A HA 0.689 5.009 4.320 0.001 0.000 0.320 56 A C -0.956 176.739 177.584 0.185 0.000 1.138 56 A CA -0.563 51.579 52.037 0.175 0.000 0.790 56 A CB 0.510 19.601 19.000 0.150 0.000 1.206 56 A HN 0.508 nan 8.150 nan 0.000 0.470 57 L N 1.445 122.809 121.223 0.235 0.000 2.333 57 L HA 0.625 4.965 4.340 0.001 0.000 0.269 57 L C -0.921 176.109 176.870 0.267 0.000 1.010 57 L CA -0.885 54.073 54.840 0.198 0.000 0.818 57 L CB 1.865 44.023 42.059 0.164 0.000 1.306 57 L HN 0.780 nan 8.230 nan 0.000 0.430 58 Y N 0.650 120.928 120.300 -0.038 0.000 2.421 58 Y HA 0.529 5.080 4.550 0.001 0.000 0.339 58 Y C -1.182 174.545 175.900 -0.288 0.000 0.996 58 Y CA -0.659 57.275 58.100 -0.278 0.000 1.046 58 Y CB 1.345 39.656 38.460 -0.247 0.000 1.226 58 Y HN 0.516 nan 8.280 nan 0.000 0.445 59 H N 4.837 123.200 119.070 -1.179 0.000 2.572 59 H HA 0.500 5.056 4.556 0.001 0.000 0.359 59 H C -1.940 172.588 175.328 -1.333 0.000 1.134 59 H CA -0.728 54.663 56.048 -1.096 0.000 1.187 59 H CB 1.849 30.784 29.762 -1.378 0.000 1.597 59 H HN 0.618 nan 8.280 nan 0.000 0.524 60 Y N 1.888 121.508 120.300 -1.132 0.000 2.362 60 Y HA 0.204 4.755 4.550 0.001 0.000 0.326 60 Y C -1.605 173.660 175.900 -1.058 0.000 1.083 60 Y CA -0.943 56.605 58.100 -0.920 0.000 1.073 60 Y CB 1.508 39.542 38.460 -0.710 0.000 1.211 60 Y HN 0.632 nan 8.280 nan 0.000 0.433 61 D N 8.666 128.361 120.400 -1.174 0.000 2.347 61 D HA 0.242 4.882 4.640 0.001 0.000 0.235 61 D C -1.962 173.696 176.300 -1.071 0.000 1.149 61 D CA -2.142 51.289 54.000 -0.948 0.000 0.850 61 D CB 2.102 42.686 40.800 -0.359 0.000 1.061 61 D HN 0.409 nan 8.370 nan 0.000 0.487 62 P HA -0.068 nan 4.420 nan 0.000 0.233 62 P C 0.849 177.966 177.300 -0.305 0.000 1.167 62 P CA 0.472 63.220 63.100 -0.587 0.000 0.770 62 P CB 0.742 32.345 31.700 -0.163 0.000 0.837 63 K N -0.160 120.092 120.400 -0.247 0.000 2.121 63 K HA 0.033 4.353 4.320 0.001 0.000 0.203 63 K C 2.153 178.675 176.600 -0.130 0.000 1.041 63 K CA 1.910 58.120 56.287 -0.129 0.000 0.969 63 K CB -1.293 31.163 32.500 -0.074 0.000 0.799 63 K HN 0.227 nan 8.250 nan 0.000 0.456 64 T N -1.017 113.443 114.554 -0.156 0.000 3.067 64 T HA -0.016 4.335 4.350 0.001 0.000 0.261 64 T C 0.726 175.354 174.700 -0.121 0.000 1.110 64 T CA 0.406 62.442 62.100 -0.107 0.000 1.113 64 T CB 0.023 68.849 68.868 -0.070 0.000 0.917 64 T HN 0.291 nan 8.240 nan 0.000 0.499 65 Q N 0.065 119.717 119.800 -0.248 0.000 2.424 65 Q HA -0.178 4.162 4.340 0.001 0.000 0.234 65 Q C -0.495 175.447 176.000 -0.097 0.000 0.748 65 Q CA 0.844 56.537 55.803 -0.184 0.000 1.286 65 Q CB -2.272 26.479 28.738 0.023 0.000 1.494 65 Q HN 0.687 nan 8.270 nan 0.000 0.683 66 D N 1.068 121.399 120.400 -0.115 0.000 2.472 66 D HA 0.089 4.729 4.640 0.001 0.000 0.248 66 D C -0.631 175.668 176.300 -0.002 0.000 1.174 66 D CA 1.100 55.103 54.000 0.005 0.000 0.883 66 D CB 0.652 41.487 40.800 0.059 0.000 1.149 66 D HN 0.024 nan 8.370 nan 0.000 0.488 67 T N 4.638 119.258 114.554 0.109 0.000 2.841 67 T HA 0.610 4.960 4.350 0.001 0.000 0.285 67 T C -0.814 173.972 174.700 0.143 0.000 0.991 67 T CA -0.631 61.492 62.100 0.038 0.000 0.966 67 T CB 0.391 69.356 68.868 0.161 0.000 0.962 67 T HN 0.326 nan 8.240 nan 0.000 0.438 68 F N 0.340 120.220 119.950 -0.116 0.000 2.678 68 F HA 0.748 5.275 4.527 0.001 0.000 0.308 68 F C -1.903 173.861 175.800 -0.060 0.000 1.118 68 F CA -1.756 56.236 58.000 -0.013 0.000 0.959 68 F CB 0.866 39.854 39.000 -0.021 0.000 1.305 68 F HN 0.397 nan 8.300 nan 0.000 0.443 69 Y N 0.259 120.739 120.300 0.300 0.000 2.487 69 Y HA 0.654 5.204 4.550 0.001 0.000 0.337 69 Y C -0.787 175.281 175.900 0.280 0.000 1.076 69 Y CA -0.496 57.766 58.100 0.269 0.000 1.115 69 Y CB 2.088 40.688 38.460 0.233 0.000 1.235 69 Y HN 0.653 nan 8.280 nan 0.000 0.468 70 D N 0.125 120.778 120.400 0.422 0.000 2.645 70 D HA 0.662 5.303 4.640 0.001 0.000 0.228 70 D C -1.540 174.944 176.300 0.307 0.000 1.148 70 D CA -0.475 53.733 54.000 0.347 0.000 0.860 70 D CB 2.511 43.491 40.800 0.300 0.000 1.548 70 D HN 0.142 nan 8.370 nan 0.000 0.460 71 V N 1.029 121.111 119.914 0.280 0.000 2.735 71 V HA 0.774 4.895 4.120 0.001 0.000 0.310 71 V C -0.658 175.585 176.094 0.247 0.000 1.061 71 V CA -0.473 61.963 62.300 0.226 0.000 0.913 71 V CB 1.953 33.872 31.823 0.160 0.000 1.005 71 V HN 0.652 nan 8.190 nan 0.000 0.428 72 S N 2.184 118.013 115.700 0.215 0.000 2.546 72 S HA 0.462 4.933 4.470 0.001 0.000 0.274 72 S C -0.899 173.754 174.600 0.089 0.000 1.121 72 S CA -0.744 57.559 58.200 0.172 0.000 0.887 72 S CB 2.122 65.437 63.200 0.192 0.000 1.094 72 S HN 0.832 nan 8.310 nan 0.000 0.474 73 E N 1.961 122.189 120.200 0.048 0.000 2.130 73 E HA 0.361 4.712 4.350 0.001 0.000 0.284 73 E C -1.233 175.359 176.600 -0.013 0.000 1.018 73 E CA -0.647 55.758 56.400 0.008 0.000 0.817 73 E CB 0.410 30.111 29.700 0.002 0.000 1.078 73 E HN 0.327 nan 8.360 nan 0.000 0.396 74 L N 4.490 125.687 121.223 -0.043 0.000 2.367 74 L HA 0.129 4.469 4.340 0.001 0.000 0.275 74 L C 0.261 177.139 176.870 0.013 0.000 1.129 74 L CA 0.220 55.039 54.840 -0.035 0.000 0.839 74 L CB 1.088 43.068 42.059 -0.132 0.000 1.133 74 L HN 0.536 nan 8.230 nan 0.000 0.453 75 Q N 2.085 121.927 119.800 0.069 0.000 2.235 75 Q HA 0.489 4.829 4.340 0.001 0.000 0.256 75 Q C -0.821 175.291 176.000 0.187 0.000 0.951 75 Q CA -0.716 55.136 55.803 0.082 0.000 0.890 75 Q CB 2.220 30.974 28.738 0.026 0.000 1.279 75 Q HN 0.309 nan 8.270 nan 0.000 0.444 76 V N 3.153 123.157 119.914 0.149 0.000 2.432 76 V HA 0.095 4.216 4.120 0.001 0.000 0.275 76 V C 0.962 177.058 176.094 0.002 0.000 1.043 76 V CA -0.225 62.151 62.300 0.126 0.000 0.925 76 V CB 1.187 33.085 31.823 0.124 0.000 0.985 76 V HN 0.683 nan 8.190 nan 0.000 0.466 77 E N 2.516 122.664 120.200 -0.086 0.000 2.201 77 E HA 0.136 4.487 4.350 0.001 0.000 0.193 77 E C 0.689 177.234 176.600 -0.092 0.000 0.957 77 E CA 0.776 57.128 56.400 -0.081 0.000 0.858 77 E CB 0.605 30.258 29.700 -0.079 0.000 0.816 77 E HN 0.820 nan 8.360 nan 0.000 0.475 78 S N -0.596 115.011 115.700 -0.155 0.000 2.636 78 S HA 0.324 4.794 4.470 0.001 0.000 0.266 78 S C -0.987 173.524 174.600 -0.149 0.000 1.147 78 S CA -1.033 57.102 58.200 -0.108 0.000 0.815 78 S CB 0.990 64.141 63.200 -0.082 0.000 1.119 78 S HN 0.031 nan 8.310 nan 0.000 0.470 79 L N 2.211 123.414 121.223 -0.033 0.000 2.513 79 L HA 0.543 4.883 4.340 0.001 0.000 0.272 79 L C 1.388 178.254 176.870 -0.007 0.000 1.187 79 L CA 2.296 57.184 54.840 0.079 0.000 0.895 79 L CB -0.419 41.740 42.059 0.165 0.000 1.147 79 L HN 1.732 nan 8.230 nan 0.000 0.483 80 G N 3.184 111.976 108.800 -0.014 0.000 2.159 80 G HA2 -0.270 3.690 3.960 0.001 0.000 0.256 80 G HA3 -0.270 3.690 3.960 0.001 0.000 0.256 80 G C 0.339 174.938 174.900 -0.502 0.000 0.977 80 G CA 0.434 45.301 45.100 -0.388 0.000 0.652 80 G HN 0.600 nan 8.290 nan 0.000 0.531 81 K N -0.273 119.646 120.400 -0.802 0.000 2.507 81 K HA 0.610 4.930 4.320 0.001 0.000 0.252 81 K C -1.294 174.843 176.600 -0.772 0.000 0.943 81 K CA -0.635 55.325 56.287 -0.545 0.000 0.808 81 K CB 1.629 33.968 32.500 -0.268 0.000 1.142 81 K HN 0.190 nan 8.250 nan 0.000 0.426 82 Y N -0.329 120.064 120.300 0.156 0.000 2.576 82 Y HA 0.394 4.945 4.550 0.002 0.000 0.346 82 Y C 0.125 176.103 175.900 0.130 0.000 1.018 82 Y CA -0.956 57.230 58.100 0.143 0.000 1.050 82 Y CB 2.413 40.992 38.460 0.199 0.000 1.280 82 Y HN 0.303 nan 8.280 nan 0.000 0.474 83 T N 1.839 116.514 114.554 0.202 0.000 2.792 83 T HA 0.734 5.084 4.350 0.001 0.000 0.280 83 T C -0.809 173.906 174.700 0.024 0.000 0.990 83 T CA -0.719 61.453 62.100 0.120 0.000 0.960 83 T CB 0.981 69.867 68.868 0.031 0.000 0.939 83 T HN 0.726 nan 8.240 nan 0.000 0.439 84 A N 3.805 126.554 122.820 -0.119 0.000 2.285 84 A HA 0.608 4.928 4.320 0.001 0.000 0.310 84 A C -0.157 177.389 177.584 -0.063 0.000 1.266 84 A CA -0.875 50.990 52.037 -0.287 0.000 0.832 84 A CB 0.038 18.444 19.000 -0.990 0.000 1.163 84 A HN 0.832 nan 8.150 nan 0.000 0.499 85 N N 1.931 120.650 118.700 0.032 0.000 2.411 85 N HA 0.507 5.247 4.740 0.001 0.000 0.259 85 N C -0.498 175.058 175.510 0.077 0.000 1.103 85 N CA 0.063 53.134 53.050 0.035 0.000 0.954 85 N CB 0.476 38.945 38.487 -0.030 0.000 1.085 85 N HN 0.625 nan 8.380 nan 0.000 0.485 86 F N 0.294 120.336 119.950 0.153 0.000 2.440 86 F HA 0.615 5.142 4.527 0.000 0.000 0.328 86 F C 0.045 175.928 175.800 0.137 0.000 1.070 86 F CA -1.273 56.838 58.000 0.186 0.000 1.011 86 F CB 0.960 40.139 39.000 0.298 0.000 1.226 86 F HN 0.191 nan 8.300 nan 0.000 0.491 87 K N 1.545 122.146 120.400 0.336 0.000 2.378 87 K HA 0.427 4.747 4.320 0.001 0.000 0.252 87 K C -1.382 175.402 176.600 0.306 0.000 0.931 87 K CA -1.050 55.379 56.287 0.236 0.000 0.794 87 K CB 2.451 35.032 32.500 0.135 0.000 1.181 87 K HN 0.784 nan 8.250 nan 0.000 0.425 88 K N 2.616 123.181 120.400 0.275 0.000 2.322 88 K HA 0.200 4.520 4.320 0.001 0.000 0.283 88 K C -0.399 176.323 176.600 0.203 0.000 1.042 88 K CA -0.602 55.837 56.287 0.252 0.000 0.958 88 K CB 0.865 33.476 32.500 0.186 0.000 0.984 88 K HN 0.625 nan 8.250 nan 0.000 0.473 89 V N 0.353 120.406 119.914 0.232 0.000 3.040 89 V HA 0.431 4.552 4.120 0.001 0.000 0.312 89 V C -0.667 175.550 176.094 0.204 0.000 1.115 89 V CA -1.159 61.248 62.300 0.178 0.000 0.998 89 V CB 1.605 33.514 31.823 0.143 0.000 1.042 89 V HN 0.946 nan 8.190 nan 0.000 0.433 90 D N 1.430 121.907 120.400 0.128 0.000 2.414 90 D HA 0.147 4.787 4.640 0.001 0.000 0.251 90 D C 1.067 177.336 176.300 -0.051 0.000 1.252 90 D CA 0.029 54.094 54.000 0.110 0.000 0.999 90 D CB 0.602 41.448 40.800 0.076 0.000 1.093 90 D HN 0.849 nan 8.370 nan 0.000 0.515 91 K N -0.726 119.563 120.400 -0.186 0.000 2.362 91 K HA -0.092 4.229 4.320 0.001 0.000 0.200 91 K C 0.476 176.882 176.600 -0.323 0.000 1.046 91 K CA 0.779 56.707 56.287 -0.598 0.000 0.952 91 K CB -0.290 31.922 32.500 -0.479 0.000 0.753 91 K HN 0.153 nan 8.250 nan 0.000 0.466 92 N N 0.446 119.055 118.700 -0.152 0.000 2.336 92 N HA 0.060 4.800 4.740 0.001 0.000 0.189 92 N C 0.660 176.138 175.510 -0.054 0.000 1.113 92 N CA 0.881 53.877 53.050 -0.089 0.000 0.858 92 N CB 1.111 39.568 38.487 -0.050 0.000 0.970 92 N HN 0.559 nan 8.380 nan 0.000 0.471 93 G N 0.619 109.392 108.800 -0.046 0.000 2.157 93 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 93 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 93 G C -0.158 174.756 174.900 0.023 0.000 0.979 93 G CA -0.443 44.657 45.100 -0.001 0.000 0.650 93 G HN 0.276 nan 8.290 nan 0.000 0.529 94 N N 0.504 119.217 118.700 0.022 0.000 2.497 94 N HA 0.334 5.075 4.740 0.001 0.000 0.268 94 N C 0.528 176.070 175.510 0.053 0.000 1.171 94 N CA 0.007 53.077 53.050 0.033 0.000 0.948 94 N CB 1.808 40.312 38.487 0.028 0.000 1.069 94 N HN 0.103 nan 8.380 nan 0.000 0.460 95 V N 3.338 123.283 119.914 0.052 0.000 2.508 95 V HA 0.022 4.143 4.120 0.001 0.000 0.281 95 V C 1.466 177.598 176.094 0.063 0.000 1.041 95 V CA 0.281 62.619 62.300 0.064 0.000 1.016 95 V CB 0.744 32.599 31.823 0.052 0.000 0.984 95 V HN 0.640 nan 8.190 nan 0.000 0.478 96 K N 3.260 123.709 120.400 0.081 0.000 2.287 96 K HA 0.280 4.600 4.320 0.001 0.000 0.199 96 K C -0.308 176.328 176.600 0.061 0.000 1.061 96 K CA 0.508 56.839 56.287 0.073 0.000 0.976 96 K CB 0.791 33.345 32.500 0.091 0.000 0.898 96 K HN 0.488 nan 8.250 nan 0.000 0.492 97 V N 1.642 121.601 119.914 0.074 0.000 2.567 97 V HA 0.366 4.486 4.120 0.001 0.000 0.298 97 V C -0.560 175.568 176.094 0.057 0.000 1.047 97 V CA -1.236 61.099 62.300 0.058 0.000 0.880 97 V CB 1.307 33.168 31.823 0.064 0.000 1.009 97 V HN 0.225 nan 8.190 nan 0.000 0.429 98 A N 4.044 126.882 122.820 0.029 0.000 2.386 98 A HA 0.565 4.886 4.320 0.001 0.000 0.246 98 A C 0.377 177.952 177.584 -0.014 0.000 1.089 98 A CA -0.193 51.854 52.037 0.017 0.000 0.790 98 A CB 0.381 19.385 19.000 0.007 0.000 1.042 98 A HN 0.866 nan 8.150 nan 0.000 0.497 99 V N 1.741 121.642 119.914 -0.021 0.000 2.625 99 V HA 0.134 4.254 4.120 0.001 0.000 0.305 99 V C 0.581 176.626 176.094 -0.082 0.000 1.055 99 V CA 1.092 63.350 62.300 -0.071 0.000 1.209 99 V CB -0.144 31.655 31.823 -0.039 0.000 0.877 99 V HN 0.880 nan 8.190 nan 0.000 0.489 100 T N 4.753 119.225 114.554 -0.135 0.000 2.879 100 T HA 0.600 4.950 4.350 0.001 0.000 0.290 100 T C 0.095 174.737 174.700 -0.096 0.000 0.993 100 T CA -0.122 61.915 62.100 -0.104 0.000 0.975 100 T CB 1.600 70.401 68.868 -0.111 0.000 0.981 100 T HN 0.977 nan 8.240 nan 0.000 0.439 101 A N 1.705 124.493 122.820 -0.053 0.000 2.566 101 A HA 0.481 4.802 4.320 0.001 0.000 0.245 101 A C 1.617 179.201 177.584 0.001 0.000 1.056 101 A CA 0.760 52.779 52.037 -0.030 0.000 0.757 101 A CB -0.937 18.048 19.000 -0.024 0.000 0.979 101 A HN 1.889 nan 8.150 nan 0.000 0.508 102 G N 2.117 110.953 108.800 0.061 0.000 2.179 102 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 102 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 102 G C 0.042 175.028 174.900 0.142 0.000 0.977 102 G CA 0.337 45.531 45.100 0.156 0.000 0.641 102 G HN 0.853 nan 8.290 nan 0.000 0.533 103 N N 0.675 119.365 118.700 -0.017 0.000 2.500 103 N HA 0.614 5.354 4.740 0.001 0.000 0.236 103 N C -0.445 174.916 175.510 -0.248 0.000 1.022 103 N CA -0.099 52.781 53.050 -0.284 0.000 0.935 103 N CB 0.496 38.525 38.487 -0.764 0.000 1.147 103 N HN 0.715 nan 8.380 nan 0.000 0.512 104 Y N -0.044 120.361 120.300 0.175 0.000 2.638 104 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 104 Y C -1.631 174.631 175.900 0.602 0.000 1.155 104 Y CA -1.663 56.620 58.100 0.305 0.000 1.046 104 Y CB 0.709 39.212 38.460 0.072 0.000 1.303 104 Y HN 0.294 nan 8.280 nan 0.000 0.460 105 Y N -0.602 119.980 120.300 0.470 0.000 2.499 105 Y HA 0.800 5.350 4.550 0.000 0.000 0.347 105 Y C -0.328 175.839 175.900 0.444 0.000 0.987 105 Y CA -1.011 57.278 58.100 0.315 0.000 1.044 105 Y CB 1.472 40.061 38.460 0.215 0.000 1.245 105 Y HN 0.886 nan 8.280 nan 0.000 0.461 106 T N 0.000 114.871 114.554 0.528 0.000 2.899 106 T HA 0.618 4.968 4.350 0.001 0.000 0.284 106 T C -1.272 173.770 174.700 0.570 0.000 1.004 106 T CA -0.363 62.010 62.100 0.454 0.000 1.043 106 T CB 1.215 70.311 68.868 0.380 0.000 1.013 106 T HN 0.702 nan 8.240 nan 0.000 0.518 107 F N 0.943 121.089 119.950 0.326 0.000 2.653 107 F HA 0.477 5.004 4.527 0.001 0.000 0.327 107 F C -0.918 175.024 175.800 0.238 0.000 1.195 107 F CA -0.354 57.849 58.000 0.339 0.000 0.993 107 F CB 1.927 41.209 39.000 0.469 0.000 1.259 107 F HN 0.787 nan 8.300 nan 0.000 0.478 108 T N 5.544 119.980 114.554 -0.197 0.000 2.812 108 T HA 0.438 4.788 4.350 0.001 0.000 0.282 108 T C -0.945 173.495 174.700 -0.433 0.000 0.990 108 T CA -0.582 61.393 62.100 -0.210 0.000 0.960 108 T CB 1.678 70.475 68.868 -0.118 0.000 0.948 108 T HN 0.265 nan 8.240 nan 0.000 0.438 109 V N 5.545 125.161 119.914 -0.497 0.000 2.339 109 V HA 0.165 4.285 4.120 0.001 0.000 0.261 109 V C 1.186 177.023 176.094 -0.429 0.000 1.058 109 V CA -0.093 61.825 62.300 -0.636 0.000 0.897 109 V CB 0.230 31.399 31.823 -1.089 0.000 1.052 109 V HN 0.967 nan 8.190 nan 0.000 0.480 110 M N 3.868 123.338 119.600 -0.216 0.000 2.349 110 M HA 0.121 4.602 4.480 0.001 0.000 0.266 110 M C 0.250 176.578 176.300 0.046 0.000 1.076 110 M CA 1.408 56.673 55.300 -0.060 0.000 1.126 110 M CB 0.228 32.853 32.600 0.041 0.000 1.392 110 M HN 0.676 nan 8.290 nan 0.000 0.440 111 Y N -0.469 119.778 120.300 -0.089 0.000 2.521 111 Y HA 0.615 5.165 4.550 0.000 0.000 0.332 111 Y C -2.065 173.841 175.900 0.009 0.000 1.121 111 Y CA -1.468 56.622 58.100 -0.016 0.000 1.037 111 Y CB 1.116 39.567 38.460 -0.015 0.000 1.330 111 Y HN -0.087 nan 8.280 nan 0.000 0.452 112 A N 4.297 126.539 122.820 -0.963 0.000 2.589 112 A HA 0.703 5.023 4.320 0.001 0.000 0.296 112 A C -1.806 175.446 177.584 -0.554 0.000 1.062 112 A CA -0.135 51.460 52.037 -0.736 0.000 0.686 112 A CB 1.475 20.469 19.000 -0.011 0.000 1.282 112 A HN 0.924 nan 8.150 nan 0.000 0.404 113 D N -0.694 119.551 120.400 -0.258 0.000 2.904 113 D HA 0.340 4.981 4.640 0.001 0.000 0.290 113 D C -0.116 176.289 176.300 0.175 0.000 1.180 113 D CA -0.195 53.826 54.000 0.036 0.000 1.065 113 D CB 0.048 40.922 40.800 0.122 0.000 1.386 113 D HN 0.230 nan 8.370 nan 0.000 0.599 114 D N -0.721 119.759 120.400 0.132 0.000 2.264 114 D HA -0.048 4.593 4.640 0.001 0.000 0.208 114 D C 0.874 177.225 176.300 0.084 0.000 0.966 114 D CA 1.110 55.167 54.000 0.096 0.000 0.864 114 D CB 0.197 41.019 40.800 0.037 0.000 0.933 114 D HN 0.220 nan 8.370 nan 0.000 0.499 115 S N -0.713 115.086 115.700 0.166 0.000 2.549 115 S HA 0.067 4.538 4.470 0.001 0.000 0.225 115 S C 0.655 175.484 174.600 0.382 0.000 1.039 115 S CA -0.379 57.913 58.200 0.153 0.000 0.942 115 S CB 0.977 64.241 63.200 0.108 0.000 0.881 115 S HN 0.254 nan 8.310 nan 0.000 0.503 116 S N 0.479 116.465 115.700 0.477 0.000 2.588 116 S HA 0.931 5.401 4.470 0.001 0.000 0.275 116 S C -0.938 173.766 174.600 0.174 0.000 1.130 116 S CA -0.577 57.880 58.200 0.428 0.000 0.855 116 S CB 2.099 65.507 63.200 0.346 0.000 1.116 116 S HN 0.419 nan 8.310 nan 0.000 0.472 117 A N 0.370 123.216 122.820 0.043 0.000 2.610 117 A HA 0.797 5.118 4.320 0.001 0.000 0.291 117 A C -2.077 175.541 177.584 0.056 0.000 1.086 117 A CA -0.698 51.233 52.037 -0.177 0.000 0.677 117 A CB 1.448 20.115 19.000 -0.556 0.000 1.278 117 A HN 1.534 nan 8.150 nan 0.000 0.414 118 L N 1.698 122.983 121.223 0.103 0.000 2.376 118 L HA 0.862 5.202 4.340 0.001 0.000 0.275 118 L C -0.982 175.885 176.870 -0.005 0.000 0.987 118 L CA -0.472 54.443 54.840 0.124 0.000 0.828 118 L CB 1.334 43.514 42.059 0.202 0.000 1.249 118 L HN 0.890 nan 8.230 nan 0.000 0.409 119 I N 1.366 121.922 120.570 -0.022 0.000 3.002 119 I HA 0.623 4.793 4.170 0.001 0.000 0.310 119 I C -1.088 175.000 176.117 -0.047 0.000 1.087 119 I CA -0.312 60.857 61.300 -0.218 0.000 1.017 119 I CB 1.895 39.564 38.000 -0.552 0.000 1.226 119 I HN 0.688 nan 8.210 nan 0.000 0.443 120 H N 1.820 120.716 119.070 -0.290 0.000 2.538 120 H HA 0.666 5.223 4.556 0.001 0.000 0.353 120 H C -1.614 173.527 175.328 -0.310 0.000 1.109 120 H CA -0.355 55.489 56.048 -0.339 0.000 1.192 120 H CB 1.997 31.561 29.762 -0.331 0.000 1.555 120 H HN 0.885 nan 8.280 nan 0.000 0.518 121 T N 3.655 117.765 114.554 -0.741 0.000 2.912 121 T HA 0.387 4.738 4.350 0.001 0.000 0.299 121 T C -1.453 172.915 174.700 -0.554 0.000 1.052 121 T CA -0.439 61.446 62.100 -0.359 0.000 0.996 121 T CB 0.530 69.369 68.868 -0.048 0.000 1.070 121 T HN 0.654 nan 8.240 nan 0.000 0.465 122 c N 6.025 124.528 118.600 -0.162 0.000 2.346 122 c HA 0.744 5.314 4.570 0.001 0.000 0.326 122 c C -0.422 173.608 174.090 -0.100 0.000 1.224 122 c CA -0.950 55.277 56.329 -0.170 0.000 1.408 122 c CB -0.537 41.920 42.510 -0.088 0.000 2.089 122 c HN 0.941 nan 8.230 nan 0.000 0.456 123 L N 7.301 128.410 121.223 -0.190 0.000 2.305 123 L HA 0.526 4.866 4.340 0.001 0.000 0.281 123 L C -0.300 176.368 176.870 -0.335 0.000 1.085 123 L CA 0.720 55.481 54.840 -0.131 0.000 0.813 123 L CB 0.280 42.249 42.059 -0.150 0.000 1.157 123 L HN 0.643 nan 8.230 nan 0.000 0.436 124 H N 5.283 124.238 119.070 -0.192 0.000 2.511 124 H HA 0.314 4.870 4.556 0.000 0.000 0.328 124 H C -0.881 174.429 175.328 -0.029 0.000 1.044 124 H CA -0.664 55.242 56.048 -0.237 0.000 1.212 124 H CB 1.601 30.988 29.762 -0.625 0.000 1.428 124 H HN 0.535 nan 8.280 nan 0.000 0.483 125 K N 3.001 123.467 120.400 0.110 0.000 2.579 125 K HA 0.319 4.639 4.320 0.001 0.000 0.225 125 K C 0.644 177.293 176.600 0.082 0.000 0.992 125 K CA 0.013 56.389 56.287 0.149 0.000 1.018 125 K CB 0.518 33.103 32.500 0.141 0.000 1.249 125 K HN 0.954 nan 8.250 nan 0.000 0.489 126 G N 3.346 112.195 108.800 0.081 0.000 2.596 126 G HA2 -0.363 3.597 3.960 0.001 0.000 0.304 126 G HA3 -0.363 3.597 3.960 0.001 0.000 0.304 126 G C 0.364 175.312 174.900 0.080 0.000 1.189 126 G CA 0.307 45.446 45.100 0.066 0.000 0.986 126 G HN 0.629 nan 8.290 nan 0.000 0.548 127 N N 1.567 120.301 118.700 0.057 0.000 2.268 127 N HA 0.148 4.889 4.740 0.001 0.000 0.204 127 N C 0.541 176.080 175.510 0.048 0.000 1.124 127 N CA 0.721 53.810 53.050 0.064 0.000 0.838 127 N CB 0.472 38.987 38.487 0.047 0.000 0.994 127 N HN 0.706 nan 8.380 nan 0.000 0.489 128 K N 1.284 121.702 120.400 0.030 0.000 2.110 128 K HA 0.211 4.531 4.320 0.001 0.000 0.263 128 K C -0.931 175.642 176.600 -0.044 0.000 0.975 128 K CA -0.601 55.681 56.287 -0.009 0.000 0.895 128 K CB 0.940 33.426 32.500 -0.023 0.000 1.060 128 K HN -0.038 nan 8.250 nan 0.000 0.448 129 D N 1.949 122.288 120.400 -0.101 0.000 2.477 129 D HA 0.226 4.866 4.640 0.001 0.000 0.234 129 D C -0.391 175.808 176.300 -0.169 0.000 1.048 129 D CA -0.767 53.102 54.000 -0.217 0.000 0.959 129 D CB 1.009 41.581 40.800 -0.380 0.000 1.408 129 D HN 0.345 nan 8.370 nan 0.000 0.496 130 L N 0.623 121.726 121.223 -0.201 0.000 2.872 130 L HA 0.543 4.884 4.340 0.001 0.000 0.245 130 L C 0.910 177.681 176.870 -0.165 0.000 1.211 130 L CA 0.709 55.448 54.840 -0.168 0.000 1.013 130 L CB -0.136 41.818 42.059 -0.176 0.000 1.326 130 L HN 0.921 nan 8.230 nan 0.000 0.525 131 G N -0.728 107.974 108.800 -0.163 0.000 2.829 131 G HA2 -0.210 3.750 3.960 0.001 0.000 0.628 131 G HA3 -0.210 3.750 3.960 0.001 0.000 0.628 131 G C -0.641 174.157 174.900 -0.170 0.000 1.412 131 G CA -0.777 44.245 45.100 -0.129 0.000 0.864 131 G HN 0.140 nan 8.290 nan 0.000 0.544 132 D N 0.175 120.501 120.400 -0.123 0.000 2.346 132 D HA 0.292 4.932 4.640 0.001 0.000 0.260 132 D C 0.086 176.181 176.300 -0.342 0.000 1.252 132 D CA 0.322 54.192 54.000 -0.215 0.000 0.895 132 D CB 1.568 42.369 40.800 0.002 0.000 1.097 132 D HN 0.362 nan 8.370 nan 0.000 0.489 133 L N 4.641 125.531 121.223 -0.554 0.000 2.319 133 L HA 0.297 4.637 4.340 0.001 0.000 0.281 133 L C -1.514 175.081 176.870 -0.459 0.000 1.005 133 L CA -0.663 53.961 54.840 -0.360 0.000 0.828 133 L CB 0.824 42.727 42.059 -0.259 0.000 1.227 133 L HN 0.170 nan 8.230 nan 0.000 0.415 134 Y N 3.729 123.983 120.300 -0.077 0.000 2.361 134 Y HA 0.779 5.329 4.550 -0.000 0.000 0.332 134 Y C 0.367 176.358 175.900 0.152 0.000 1.101 134 Y CA -0.372 57.756 58.100 0.047 0.000 1.137 134 Y CB 1.923 40.454 38.460 0.118 0.000 1.207 134 Y HN 0.724 nan 8.280 nan 0.000 0.463 135 A N 2.114 125.150 122.820 0.360 0.000 2.398 135 A HA 0.700 5.021 4.320 0.001 0.000 0.301 135 A C -1.587 176.194 177.584 0.328 0.000 1.041 135 A CA -0.718 51.529 52.037 0.351 0.000 0.711 135 A CB 0.912 20.027 19.000 0.193 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.652 123.785 119.914 0.365 0.000 2.432 136 V HA 0.379 4.500 4.120 0.001 0.000 0.275 136 V C -0.013 176.212 176.094 0.218 0.000 1.043 136 V CA 0.029 62.474 62.300 0.240 0.000 0.925 136 V CB 0.778 32.735 31.823 0.223 0.000 0.985 136 V HN 0.722 nan 8.190 nan 0.000 0.466 137 L N 4.820 126.140 121.223 0.161 0.000 2.330 137 L HA 0.692 5.032 4.340 0.001 0.000 0.271 137 L C -0.074 176.997 176.870 0.334 0.000 1.013 137 L CA -0.551 54.414 54.840 0.208 0.000 0.816 137 L CB 1.837 43.904 42.059 0.012 0.000 1.287 137 L HN 0.588 nan 8.230 nan 0.000 0.435 138 N N 0.201 119.179 118.700 0.462 0.000 2.329 138 N HA 0.300 5.041 4.740 0.001 0.000 0.282 138 N C 0.050 175.816 175.510 0.427 0.000 1.198 138 N CA -0.626 52.698 53.050 0.456 0.000 0.790 138 N CB 2.531 41.181 38.487 0.272 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.473 121.077 120.500 0.173 0.000 2.189 139 R HA 0.003 4.344 4.340 0.001 0.000 0.223 139 R C 0.217 176.620 176.300 0.172 0.000 1.092 139 R CA 0.666 56.734 56.100 -0.053 0.000 0.989 139 R CB -0.893 29.259 30.300 -0.247 0.000 0.876 139 R HN 0.481 nan 8.270 nan 0.000 0.457 140 N N 1.525 120.322 118.700 0.161 0.000 2.424 140 N HA 0.015 4.755 4.740 0.001 0.000 0.271 140 N C 0.735 176.239 175.510 -0.010 0.000 0.985 140 N CA -0.180 52.907 53.050 0.063 0.000 0.921 140 N CB 1.423 39.926 38.487 0.027 0.000 1.149 140 N HN 0.035 nan 8.380 nan 0.000 0.492 141 K N 1.979 122.159 120.400 -0.366 0.000 2.280 141 K HA -0.053 4.268 4.320 0.001 0.000 0.202 141 K C -0.312 176.195 176.600 -0.154 0.000 1.047 141 K CA 1.207 57.170 56.287 -0.541 0.000 0.942 141 K CB 0.250 32.117 32.500 -1.056 0.000 0.739 141 K HN 0.363 nan 8.250 nan 0.000 0.457 142 D N 1.009 121.355 120.400 -0.091 0.000 2.369 142 D HA 0.126 4.766 4.640 0.001 0.000 0.211 142 D C -0.179 176.133 176.300 0.021 0.000 1.077 142 D CA 0.093 54.083 54.000 -0.018 0.000 0.842 142 D CB 0.676 41.462 40.800 -0.025 0.000 0.947 142 D HN 0.351 nan 8.370 nan 0.000 0.509 143 A N 1.111 123.953 122.820 0.035 0.000 2.454 143 A HA 0.505 4.825 4.320 0.001 0.000 0.260 143 A C 0.636 178.260 177.584 0.067 0.000 1.106 143 A CA -0.309 51.758 52.037 0.051 0.000 0.780 143 A CB 0.370 19.409 19.000 0.066 0.000 1.044 143 A HN 0.157 nan 8.150 nan 0.000 0.498 144 A N 2.396 125.247 122.820 0.051 0.000 2.445 144 A HA 0.540 4.861 4.320 0.001 0.000 0.242 144 A C 0.921 178.514 177.584 0.014 0.000 1.075 144 A CA 0.220 52.289 52.037 0.053 0.000 0.777 144 A CB -0.112 18.912 19.000 0.039 0.000 1.013 144 A HN 2.162 nan 8.150 nan 0.000 0.493 145 A N 2.022 124.825 122.820 -0.029 0.000 2.492 145 A HA 0.511 4.832 4.320 0.001 0.000 0.254 145 A C 0.953 178.406 177.584 -0.218 0.000 1.091 145 A CA 0.360 52.285 52.037 -0.187 0.000 0.768 145 A CB -0.456 18.218 19.000 -0.543 0.000 1.028 145 A HN 1.588 nan 8.150 nan 0.000 0.498 146 G N 0.699 109.408 108.800 -0.152 0.000 2.543 146 G HA2 0.367 4.328 3.960 0.001 0.000 0.290 146 G HA3 0.367 4.328 3.960 0.001 0.000 0.290 146 G C 0.250 175.036 174.900 -0.189 0.000 1.310 146 G CA -0.161 44.861 45.100 -0.129 0.000 1.025 146 G HN 0.608 nan 8.290 nan 0.000 0.502 147 D N -0.651 119.665 120.400 -0.139 0.000 2.178 147 D HA -0.057 4.583 4.640 0.001 0.000 0.202 147 D C 2.405 178.591 176.300 -0.190 0.000 0.974 147 D CA 0.853 54.759 54.000 -0.156 0.000 0.841 147 D CB 0.159 40.899 40.800 -0.100 0.000 0.953 147 D HN 0.402 nan 8.370 nan 0.000 0.478 148 K N 0.246 120.548 120.400 -0.164 0.000 2.002 148 K HA -0.088 4.232 4.320 0.001 0.000 0.209 148 K C 2.104 178.388 176.600 -0.526 0.000 1.048 148 K CA 0.704 56.843 56.287 -0.246 0.000 0.930 148 K CB -0.375 32.090 32.500 -0.059 0.000 0.714 148 K HN -0.021 nan 8.250 nan 0.000 0.438 149 V N 1.908 121.566 119.914 -0.426 0.000 2.453 149 V HA -0.202 3.918 4.120 0.001 0.000 0.247 149 V C 1.811 177.635 176.094 -0.450 0.000 1.048 149 V CA 1.650 63.650 62.300 -0.500 0.000 1.049 149 V CB -0.195 31.568 31.823 -0.101 0.000 0.672 149 V HN 0.264 nan 8.190 nan 0.000 0.457 150 K N -0.266 119.864 120.400 -0.449 0.000 2.097 150 K HA -0.116 4.204 4.320 0.001 0.000 0.206 150 K C 2.317 178.737 176.600 -0.299 0.000 1.049 150 K CA 1.645 57.656 56.287 -0.461 0.000 0.933 150 K CB -0.285 31.929 32.500 -0.477 0.000 0.717 150 K HN 0.426 nan 8.250 nan 0.000 0.442 151 S N 0.947 116.480 115.700 -0.278 0.000 2.382 151 S HA -0.134 4.337 4.470 0.001 0.000 0.228 151 S C 2.106 176.575 174.600 -0.220 0.000 1.027 151 S CA 1.193 59.266 58.200 -0.212 0.000 0.991 151 S CB -0.167 62.921 63.200 -0.188 0.000 0.823 151 S HN 0.430 nan 8.310 nan 0.000 0.469 152 A N 1.084 123.707 122.820 -0.328 0.000 1.933 152 A HA -0.031 4.289 4.320 0.001 0.000 0.218 152 A C 2.302 179.792 177.584 -0.158 0.000 1.175 152 A CA 1.314 53.193 52.037 -0.263 0.000 0.628 152 A CB -0.825 17.921 19.000 -0.423 0.000 0.814 152 A HN 0.340 nan 8.150 nan 0.000 0.444 153 V N -0.081 119.723 119.914 -0.183 0.000 2.287 153 V HA -0.246 3.874 4.120 0.001 0.000 0.248 153 V C 2.793 178.835 176.094 -0.086 0.000 1.053 153 V CA 2.401 64.622 62.300 -0.131 0.000 1.027 153 V CB -0.877 30.823 31.823 -0.204 0.000 0.646 153 V HN 0.565 nan 8.190 nan 0.000 0.447 154 S N 0.211 115.856 115.700 -0.092 0.000 2.382 154 S HA -0.174 4.297 4.470 0.001 0.000 0.228 154 S C 2.159 176.725 174.600 -0.057 0.000 1.027 154 S CA 1.406 59.569 58.200 -0.062 0.000 0.991 154 S CB -0.494 62.668 63.200 -0.064 0.000 0.823 154 S HN 0.664 nan 8.310 nan 0.000 0.469 155 A N 1.041 123.820 122.820 -0.068 0.000 2.067 155 A HA 0.255 4.576 4.320 0.001 0.000 0.219 155 A C 2.050 179.611 177.584 -0.038 0.000 1.158 155 A CA 1.323 53.330 52.037 -0.049 0.000 0.661 155 A CB -0.607 18.363 19.000 -0.050 0.000 0.801 155 A HN 0.494 nan 8.150 nan 0.000 0.452 156 A N -1.431 121.361 122.820 -0.047 0.000 2.259 156 A HA 0.352 4.673 4.320 0.001 0.000 0.208 156 A C 1.065 178.614 177.584 -0.059 0.000 1.201 156 A CA 1.096 53.104 52.037 -0.047 0.000 0.824 156 A CB -0.900 18.059 19.000 -0.069 0.000 0.838 156 A HN 0.860 nan 8.150 nan 0.000 0.485 157 T N -0.846 113.680 114.554 -0.046 0.000 4.194 157 T HA -0.157 4.193 4.350 0.001 0.000 0.339 157 T C 0.002 174.675 174.700 -0.046 0.000 0.757 157 T CA 1.250 63.328 62.100 -0.037 0.000 1.931 157 T CB -2.293 66.560 68.868 -0.025 0.000 1.886 157 T HN 0.442 nan 8.240 nan 0.000 0.878 158 L N -0.102 121.091 121.223 -0.050 0.000 2.271 158 L HA 0.707 5.047 4.340 0.001 0.000 0.265 158 L C 0.194 177.087 176.870 0.039 0.000 1.013 158 L CA -1.176 53.653 54.840 -0.018 0.000 0.820 158 L CB 1.244 43.284 42.059 -0.031 0.000 1.352 158 L HN -0.015 nan 8.230 nan 0.000 0.443 159 E N 0.542 120.801 120.200 0.099 0.000 2.185 159 E HA 0.129 4.479 4.350 0.001 0.000 0.261 159 E C 0.030 176.735 176.600 0.175 0.000 0.879 159 E CA -0.388 56.070 56.400 0.097 0.000 0.756 159 E CB 1.818 31.549 29.700 0.051 0.000 1.152 159 E HN 0.437 nan 8.360 nan 0.000 0.416 160 F N 3.433 123.350 119.950 -0.054 0.000 2.202 160 F HA -0.252 4.275 4.527 0.000 0.000 0.301 160 F C 2.196 178.005 175.800 0.015 0.000 1.082 160 F CA 1.992 59.889 58.000 -0.172 0.000 1.313 160 F CB 0.069 38.901 39.000 -0.279 0.000 1.024 160 F HN 0.427 nan 8.300 nan 0.000 0.495 161 S N -0.411 115.271 115.700 -0.031 0.000 2.440 161 S HA -0.239 4.231 4.470 0.001 0.000 0.240 161 S C 1.763 176.296 174.600 -0.113 0.000 1.014 161 S CA 1.367 59.515 58.200 -0.087 0.000 0.980 161 S CB -0.689 62.506 63.200 -0.007 0.000 0.775 161 S HN 0.566 nan 8.310 nan 0.000 0.499 162 K N -0.311 120.062 120.400 -0.044 0.000 2.379 162 K HA 0.239 4.560 4.320 0.001 0.000 0.194 162 K C -0.448 176.072 176.600 -0.133 0.000 1.031 162 K CA -0.191 56.053 56.287 -0.071 0.000 1.037 162 K CB -0.012 32.456 32.500 -0.053 0.000 0.824 162 K HN 0.323 nan 8.250 nan 0.000 0.516 163 F N 1.609 121.309 119.950 -0.417 0.000 2.506 163 F HA 0.045 4.572 4.527 0.001 0.000 0.351 163 F C 0.925 176.447 175.800 -0.463 0.000 1.136 163 F CA -0.639 57.085 58.000 -0.461 0.000 1.298 163 F CB 0.333 39.018 39.000 -0.526 0.000 1.145 163 F HN -0.167 nan 8.300 nan 0.000 0.593 164 I N 2.070 122.408 120.570 -0.387 0.000 2.331 164 I HA 0.110 4.280 4.170 0.001 0.000 0.292 164 I C 0.384 176.458 176.117 -0.072 0.000 0.998 164 I CA -0.346 60.772 61.300 -0.303 0.000 1.267 164 I CB 0.841 38.544 38.000 -0.495 0.000 1.386 164 I HN 0.411 nan 8.210 nan 0.000 0.476 165 S N 3.524 119.234 115.700 0.018 0.000 2.580 165 S HA 0.194 4.665 4.470 0.001 0.000 0.274 165 S C 1.251 175.961 174.600 0.184 0.000 1.329 165 S CA -0.219 58.052 58.200 0.118 0.000 1.036 165 S CB 0.555 63.809 63.200 0.090 0.000 0.919 165 S HN 0.782 nan 8.310 nan 0.000 0.515 166 T N 1.017 115.705 114.554 0.223 0.000 3.086 166 T HA 0.142 4.493 4.350 0.001 0.000 0.250 166 T C 1.245 176.049 174.700 0.173 0.000 1.074 166 T CA 0.060 62.293 62.100 0.222 0.000 0.988 166 T CB -0.159 68.867 68.868 0.263 0.000 0.988 166 T HN 0.768 nan 8.240 nan 0.000 0.530 167 K N 1.393 121.878 120.400 0.142 0.000 2.305 167 K HA 0.104 4.424 4.320 0.001 0.000 0.199 167 K C 1.211 177.862 176.600 0.085 0.000 1.047 167 K CA 0.677 57.031 56.287 0.112 0.000 0.976 167 K CB 0.033 32.592 32.500 0.098 0.000 0.765 167 K HN 0.341 nan 8.250 nan 0.000 0.474 168 E N 0.919 121.167 120.200 0.081 0.000 2.423 168 E HA 0.117 4.467 4.350 0.001 0.000 0.198 168 E C -0.184 176.451 176.600 0.057 0.000 1.038 168 E CA -0.242 56.194 56.400 0.060 0.000 1.011 168 E CB 0.363 30.093 29.700 0.051 0.000 1.118 168 E HN 0.327 nan 8.360 nan 0.000 0.451 169 N N 1.115 119.856 118.700 0.068 0.000 2.187 169 N HA 0.029 4.769 4.740 0.001 0.000 0.212 169 N C -0.236 175.308 175.510 0.057 0.000 1.152 169 N CA -0.034 53.053 53.050 0.062 0.000 0.872 169 N CB 0.512 39.045 38.487 0.076 0.000 1.025 169 N HN 0.077 nan 8.380 nan 0.000 0.514 170 N N 0.136 118.860 118.700 0.040 0.000 2.708 170 N HA -0.169 4.571 4.740 0.001 0.000 0.249 170 N C -0.621 174.874 175.510 -0.026 0.000 1.097 170 N CA 0.557 53.615 53.050 0.013 0.000 0.710 170 N CB -2.116 36.379 38.487 0.012 0.000 1.032 170 N HN 0.275 nan 8.380 nan 0.000 0.551 171 c N 0.790 119.374 118.600 -0.027 0.000 2.536 171 c HA 0.694 5.264 4.570 0.001 0.000 0.396 171 c C 1.223 175.091 174.090 -0.370 0.000 1.279 171 c CA -0.550 55.653 56.329 -0.211 0.000 2.148 171 c CB 0.689 43.093 42.510 -0.178 0.000 2.584 171 c HN 0.508 nan 8.230 nan 0.000 0.579 172 A N 2.708 125.173 122.820 -0.592 0.000 2.356 172 A HA 0.799 5.120 4.320 0.001 0.000 0.310 172 A C -1.441 175.746 177.584 -0.660 0.000 1.075 172 A CA -0.357 51.410 52.037 -0.450 0.000 0.746 172 A CB 0.608 19.449 19.000 -0.265 0.000 1.221 172 A HN 0.802 nan 8.150 nan 0.000 0.443 173 Y N 0.382 120.609 120.300 -0.122 0.000 2.509 173 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 173 Y C 0.027 175.824 175.900 -0.171 0.000 1.038 173 Y CA -0.729 57.255 58.100 -0.192 0.000 1.089 173 Y CB 1.848 40.335 38.460 0.045 0.000 1.241 173 Y HN 0.643 nan 8.280 nan 0.000 0.468 174 D N 1.681 122.018 120.400 -0.106 0.000 2.500 174 D HA 0.127 4.768 4.640 0.001 0.000 0.219 174 D C 0.250 176.550 176.300 -0.000 0.000 1.137 174 D CA 0.012 53.984 54.000 -0.046 0.000 0.946 174 D CB 0.088 40.858 40.800 -0.051 0.000 1.022 174 D HN 0.522 nan 8.370 nan 0.000 0.518 175 N N 2.406 121.127 118.700 0.034 0.000 2.166 175 N HA -0.145 4.595 4.740 0.001 0.000 0.186 175 N C 0.877 176.378 175.510 -0.016 0.000 1.019 175 N CA 0.815 53.875 53.050 0.016 0.000 0.856 175 N CB 0.181 38.690 38.487 0.036 0.000 0.993 175 N HN 0.543 nan 8.380 nan 0.000 0.426 176 D N 0.305 120.693 120.400 -0.019 0.000 2.097 176 D HA -0.117 4.524 4.640 0.001 0.000 0.195 176 D C 1.896 178.169 176.300 -0.045 0.000 0.989 176 D CA 0.931 54.912 54.000 -0.032 0.000 0.827 176 D CB -0.319 40.462 40.800 -0.031 0.000 0.966 176 D HN 0.177 nan 8.370 nan 0.000 0.456 177 S N 0.359 116.023 115.700 -0.061 0.000 2.368 177 S HA -0.111 4.359 4.470 0.001 0.000 0.225 177 S C 2.264 176.819 174.600 -0.074 0.000 1.030 177 S CA 0.587 58.716 58.200 -0.119 0.000 0.999 177 S CB -0.338 62.718 63.200 -0.240 0.000 0.844 177 S HN 0.176 nan 8.310 nan 0.000 0.459 178 L N 0.764 121.992 121.223 0.008 0.000 2.042 178 L HA -0.130 4.210 4.340 0.001 0.000 0.210 178 L C 2.792 179.667 176.870 0.008 0.000 1.076 178 L CA 1.660 56.531 54.840 0.052 0.000 0.749 178 L CB -0.444 41.642 42.059 0.045 0.000 0.893 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 K N -0.714 119.673 120.400 -0.022 0.000 2.057 179 K HA -0.168 4.153 4.320 0.001 0.000 0.207 179 K C 2.386 178.975 176.600 -0.018 0.000 1.049 179 K CA 1.636 57.907 56.287 -0.027 0.000 0.931 179 K CB -0.244 32.231 32.500 -0.041 0.000 0.714 179 K HN 0.166 nan 8.250 nan 0.000 0.440 180 S N 1.090 116.774 115.700 -0.028 0.000 2.402 180 S HA -0.050 4.420 4.470 0.001 0.000 0.229 180 S C 1.908 176.498 174.600 -0.018 0.000 1.021 180 S CA 0.678 58.862 58.200 -0.027 0.000 0.974 180 S CB -0.180 62.996 63.200 -0.040 0.000 0.800 180 S HN 0.213 nan 8.310 nan 0.000 0.484 181 L N 1.038 122.250 121.223 -0.018 0.000 2.265 181 L HA -0.022 4.318 4.340 0.001 0.000 0.215 181 L C 2.242 179.134 176.870 0.036 0.000 1.117 181 L CA 0.677 55.521 54.840 0.006 0.000 0.782 181 L CB -0.486 41.587 42.059 0.023 0.000 0.914 181 L HN 0.374 nan 8.230 nan 0.000 0.441 182 L N -0.310 120.933 121.223 0.034 0.000 2.187 182 L HA -0.212 4.129 4.340 0.001 0.000 0.213 182 L C 2.604 179.494 176.870 0.033 0.000 1.100 182 L CA 1.843 56.709 54.840 0.043 0.000 0.765 182 L CB -0.828 41.253 42.059 0.037 0.000 0.904 182 L HN 0.472 nan 8.230 nan 0.000 0.437 183 T N -4.116 110.450 114.554 0.020 0.000 3.100 183 T HA 0.049 4.399 4.350 0.001 0.000 0.253 183 T C 0.988 175.699 174.700 0.018 0.000 1.118 183 T CA -0.033 62.076 62.100 0.015 0.000 1.058 183 T CB 0.179 69.050 68.868 0.005 0.000 0.953 183 T HN -0.031 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.320 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 0.024 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543