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 2b46_1_X DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT FGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DDTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW 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 0.000 177.873 177.584 0.481 0.000 1.274 1 A CA 0.000 52.196 52.037 0.265 0.000 0.836 1 A CB 0.000 19.147 19.000 0.246 0.000 0.831 2 S N 0.464 116.411 115.700 0.412 0.000 2.655 2 S HA 0.737 5.207 4.470 0.001 0.000 0.265 2 S C 0.588 175.351 174.600 0.273 0.000 1.240 2 S CA 0.327 58.763 58.200 0.392 0.000 0.986 2 S CB 0.717 64.054 63.200 0.228 0.000 0.985 2 S HN 2.077 nan 8.310 nan 0.000 0.562 3 T N -1.208 113.317 114.554 -0.048 0.000 2.913 3 T HA 0.419 4.769 4.350 0.001 0.000 0.297 3 T C -0.171 174.414 174.700 -0.191 0.000 1.029 3 T CA -0.123 61.679 62.100 -0.497 0.000 1.104 3 T CB 0.658 69.225 68.868 -0.500 0.000 0.964 3 T HN 0.783 nan 8.240 nan 0.000 0.532 4 D N -0.585 119.711 120.400 -0.172 0.000 2.539 4 D HA 0.138 4.779 4.640 0.001 0.000 0.232 4 D C -0.558 175.815 176.300 0.122 0.000 1.256 4 D CA -0.409 53.609 54.000 0.031 0.000 0.810 4 D CB -0.182 40.693 40.800 0.124 0.000 1.090 4 D HN 0.572 nan 8.370 nan 0.000 0.519 5 Y N 0.589 120.842 120.300 -0.080 0.000 2.477 5 Y HA 0.470 5.020 4.550 0.001 0.000 0.347 5 Y C -1.856 174.074 175.900 0.049 0.000 0.981 5 Y CA -1.549 56.548 58.100 -0.006 0.000 1.033 5 Y CB 1.841 40.300 38.460 -0.001 0.000 1.245 5 Y HN 0.114 nan 8.280 nan 0.000 0.455 6 W N 8.567 129.323 121.300 -0.907 0.000 2.475 6 W HA 0.451 5.112 4.660 0.001 0.000 0.320 6 W C -1.654 174.320 176.519 -0.909 0.000 1.022 6 W CA -0.819 56.116 57.345 -0.683 0.000 1.240 6 W CB 1.827 31.033 29.460 -0.423 0.000 1.328 6 W HN 0.665 nan 8.180 nan 0.000 0.439 7 Q N 5.109 124.326 119.800 -0.972 0.000 2.271 7 Q HA 0.255 4.596 4.340 0.001 0.000 0.258 7 Q C -1.315 173.990 176.000 -1.157 0.000 0.936 7 Q CA 0.043 55.326 55.803 -0.866 0.000 0.909 7 Q CB 1.150 29.586 28.738 -0.503 0.000 1.253 7 Q HN 0.590 nan 8.270 nan 0.000 0.440 8 N N 4.304 122.532 118.700 -0.786 0.000 2.839 8 N HA 0.167 4.908 4.740 0.001 0.000 0.230 8 N C -2.206 173.204 175.510 -0.166 0.000 1.388 8 N CA -0.306 52.373 53.050 -0.617 0.000 0.747 8 N CB 0.351 38.353 38.487 -0.809 0.000 1.411 8 N HN 0.624 nan 8.380 nan 0.000 0.556 9 W N 3.899 125.072 121.300 -0.210 0.000 2.532 9 W HA 0.512 5.172 4.660 0.000 0.000 0.321 9 W C -0.674 175.865 176.519 0.033 0.000 1.037 9 W CA -0.140 57.162 57.345 -0.071 0.000 1.220 9 W CB 1.223 30.657 29.460 -0.044 0.000 1.361 9 W HN 0.237 nan 8.180 nan 0.000 0.468 10 T N 2.986 117.063 114.554 -0.795 0.000 2.906 10 T HA 0.805 5.156 4.350 0.001 0.000 0.295 10 T C -1.554 172.579 174.700 -0.946 0.000 1.075 10 T CA -0.663 60.978 62.100 -0.764 0.000 1.005 10 T CB 2.184 70.856 68.868 -0.326 0.000 1.136 10 T HN 0.585 nan 8.240 nan 0.000 0.498 11 F N -0.483 118.995 119.950 -0.786 0.000 2.665 11 F HA 0.601 5.128 4.527 0.001 0.000 0.308 11 F C 0.613 176.307 175.800 -0.177 0.000 1.112 11 F CA 0.521 58.258 58.000 -0.438 0.000 0.972 11 F CB 1.303 40.087 39.000 -0.360 0.000 1.295 11 F HN 1.187 nan 8.300 nan 0.000 0.440 12 G N 1.963 110.171 108.800 -0.987 0.000 2.213 12 G HA2 0.366 4.326 3.960 0.001 0.000 0.236 12 G HA3 0.366 4.326 3.960 0.001 0.000 0.236 12 G C 0.878 175.557 174.900 -0.367 0.000 0.991 12 G CA 0.377 44.991 45.100 -0.810 0.000 0.629 12 G HN 2.468 nan 8.290 nan 0.000 0.517 13 G N -1.735 106.907 108.800 -0.264 0.000 2.353 13 G HA2 0.571 4.532 3.960 0.001 0.000 0.615 13 G HA3 0.571 4.532 3.960 0.001 0.000 0.615 13 G C 0.949 175.793 174.900 -0.095 0.000 1.280 13 G CA 1.041 46.044 45.100 -0.161 0.000 1.000 13 G HN 2.560 nan 8.290 nan 0.000 0.516 14 G N -1.367 107.391 108.800 -0.069 0.000 2.598 14 G HA2 0.178 4.139 3.960 0.001 0.000 0.244 14 G HA3 0.178 4.139 3.960 0.001 0.000 0.244 14 G C -0.157 174.717 174.900 -0.044 0.000 1.302 14 G CA 0.284 45.362 45.100 -0.037 0.000 0.903 14 G HN 1.684 nan 8.290 nan 0.000 0.575 15 I N -0.283 120.273 120.570 -0.024 0.000 2.498 15 I HA 0.541 4.711 4.170 0.001 0.000 0.290 15 I C -0.273 175.812 176.117 -0.054 0.000 1.032 15 I CA -0.989 60.288 61.300 -0.038 0.000 1.073 15 I CB 2.295 40.280 38.000 -0.025 0.000 1.251 15 I HN 0.404 nan 8.210 nan 0.000 0.426 16 V N 5.242 125.088 119.914 -0.113 0.000 2.439 16 V HA 0.214 4.334 4.120 0.001 0.000 0.277 16 V C -0.055 175.982 176.094 -0.096 0.000 1.008 16 V CA -0.680 61.496 62.300 -0.207 0.000 0.846 16 V CB 1.263 32.813 31.823 -0.455 0.000 1.031 16 V HN 0.758 nan 8.190 nan 0.000 0.441 17 N N 3.572 122.261 118.700 -0.019 0.000 2.508 17 N HA 0.383 5.123 4.740 0.001 0.000 0.253 17 N C 0.091 175.655 175.510 0.091 0.000 1.145 17 N CA -0.111 52.960 53.050 0.035 0.000 0.973 17 N CB 0.825 39.336 38.487 0.041 0.000 1.305 17 N HN 0.813 nan 8.380 nan 0.000 0.506 18 A N 3.646 126.539 122.820 0.121 0.000 2.274 18 A HA 0.418 4.739 4.320 0.001 0.000 0.309 18 A C -0.229 177.548 177.584 0.321 0.000 1.226 18 A CA -0.497 51.705 52.037 0.275 0.000 0.853 18 A CB 0.968 20.131 19.000 0.270 0.000 1.146 18 A HN 0.409 nan 8.150 nan 0.000 0.518 19 V N 3.911 124.010 119.914 0.308 0.000 2.384 19 V HA 0.210 4.331 4.120 0.001 0.000 0.287 19 V C 0.032 176.090 176.094 -0.059 0.000 1.020 19 V CA -0.872 61.495 62.300 0.111 0.000 0.850 19 V CB 1.479 33.349 31.823 0.078 0.000 0.987 19 V HN 0.902 nan 8.190 nan 0.000 0.436 20 N N 4.349 122.738 118.700 -0.517 0.000 2.482 20 N HA 0.277 5.017 4.740 0.001 0.000 0.242 20 N C 0.318 175.582 175.510 -0.409 0.000 1.100 20 N CA 0.259 52.736 53.050 -0.954 0.000 0.946 20 N CB 1.255 38.781 38.487 -1.603 0.000 1.227 20 N HN 0.781 nan 8.380 nan 0.000 0.508 21 G N 1.298 109.986 108.800 -0.186 0.000 2.509 21 G HA2 0.263 4.224 3.960 0.001 0.000 0.269 21 G HA3 0.263 4.224 3.960 0.001 0.000 0.269 21 G C -0.585 174.267 174.900 -0.080 0.000 1.416 21 G CA -0.493 44.554 45.100 -0.089 0.000 1.052 21 G HN 0.504 nan 8.290 nan 0.000 0.542 22 S N -0.485 115.190 115.700 -0.042 0.000 2.565 22 S HA 0.504 4.975 4.470 0.001 0.000 0.276 22 S C 1.071 175.664 174.600 -0.012 0.000 1.326 22 S CA 0.301 58.480 58.200 -0.034 0.000 1.045 22 S CB 0.711 63.894 63.200 -0.028 0.000 0.918 22 S HN 1.882 nan 8.310 nan 0.000 0.505 23 G N 2.612 111.404 108.800 -0.013 0.000 2.556 23 G HA2 -0.220 3.740 3.960 0.001 0.000 0.283 23 G HA3 -0.220 3.740 3.960 0.001 0.000 0.283 23 G C 0.670 175.594 174.900 0.040 0.000 1.177 23 G CA -0.064 45.042 45.100 0.010 0.000 0.978 23 G HN 1.392 nan 8.290 nan 0.000 0.554 24 G N 0.826 109.682 108.800 0.093 0.000 3.314 24 G HA2 0.345 4.306 3.960 0.001 0.000 0.238 24 G HA3 0.345 4.306 3.960 0.001 0.000 0.238 24 G C 0.494 175.526 174.900 0.220 0.000 1.184 24 G CA 0.829 46.027 45.100 0.163 0.000 0.806 24 G HN 0.767 nan 8.290 nan 0.000 0.536 25 N N 0.258 119.048 118.700 0.149 0.000 2.518 25 N HA 0.415 5.155 4.740 0.001 0.000 0.283 25 N C -1.034 174.603 175.510 0.213 0.000 1.119 25 N CA -0.345 52.788 53.050 0.139 0.000 0.983 25 N CB 1.130 39.656 38.487 0.064 0.000 1.139 25 N HN 0.244 nan 8.380 nan 0.000 0.465 26 Y N -0.568 119.814 120.300 0.138 0.000 2.625 26 Y HA 0.558 5.108 4.550 0.001 0.000 0.338 26 Y C -1.142 174.878 175.900 0.199 0.000 1.123 26 Y CA -1.101 57.094 58.100 0.159 0.000 1.046 26 Y CB 0.718 39.377 38.460 0.333 0.000 1.299 26 Y HN 0.424 nan 8.280 nan 0.000 0.464 27 S N 0.616 116.517 115.700 0.335 0.000 2.632 27 S HA 0.920 5.391 4.470 0.001 0.000 0.289 27 S C -1.680 173.173 174.600 0.421 0.000 1.115 27 S CA -0.749 57.612 58.200 0.267 0.000 0.889 27 S CB 1.826 65.124 63.200 0.164 0.000 1.116 27 S HN 0.966 nan 8.310 nan 0.000 0.486 28 V N 1.605 121.758 119.914 0.398 0.000 2.686 28 V HA 0.565 4.686 4.120 0.001 0.000 0.306 28 V C -1.045 175.280 176.094 0.386 0.000 1.065 28 V CA -0.799 61.743 62.300 0.402 0.000 0.894 28 V CB 1.822 33.926 31.823 0.468 0.000 1.004 28 V HN 0.975 nan 8.190 nan 0.000 0.424 29 N N 3.467 122.319 118.700 0.253 0.000 2.354 29 N HA 0.586 5.327 4.740 0.001 0.000 0.287 29 N C -1.487 174.122 175.510 0.165 0.000 1.016 29 N CA -0.389 52.741 53.050 0.132 0.000 0.871 29 N CB 2.834 41.336 38.487 0.024 0.000 1.299 29 N HN 0.865 nan 8.380 nan 0.000 0.482 30 W N 1.185 122.420 121.300 -0.109 0.000 3.032 30 W HA 0.668 5.328 4.660 -0.001 0.000 0.335 30 W C -1.025 175.449 176.519 -0.076 0.000 1.154 30 W CA -1.030 56.217 57.345 -0.163 0.000 1.204 30 W CB 0.789 30.054 29.460 -0.324 0.000 1.416 30 W HN 0.376 nan 8.180 nan 0.000 0.521 31 S N 1.312 117.055 115.700 0.071 0.000 2.575 31 S HA 0.418 4.888 4.470 0.001 0.000 0.278 31 S C -0.605 174.034 174.600 0.064 0.000 1.139 31 S CA -0.946 57.256 58.200 0.003 0.000 0.954 31 S CB 0.952 64.117 63.200 -0.058 0.000 1.054 31 S HN 0.909 nan 8.310 nan 0.000 0.483 32 N N 0.792 119.534 118.700 0.070 0.000 2.740 32 N HA -0.192 4.549 4.740 0.001 0.000 0.248 32 N C 0.135 175.678 175.510 0.056 0.000 1.062 32 N CA 0.807 53.883 53.050 0.044 0.000 0.704 32 N CB -1.490 36.996 38.487 -0.001 0.000 0.968 32 N HN 1.020 nan 8.380 nan 0.000 0.547 33 T N -3.527 111.114 114.554 0.145 0.000 2.813 33 T HA 0.504 4.855 4.350 0.001 0.000 0.297 33 T C 1.446 176.173 174.700 0.044 0.000 1.036 33 T CA -0.285 61.893 62.100 0.130 0.000 1.044 33 T CB 1.597 70.646 68.868 0.301 0.000 0.993 33 T HN 0.233 nan 8.240 nan 0.000 0.535 34 G N 1.139 109.952 108.800 0.023 0.000 3.107 34 G HA2 0.236 4.197 3.960 0.001 0.000 0.155 34 G HA3 0.236 4.197 3.960 0.001 0.000 0.155 34 G C 0.107 175.135 174.900 0.213 0.000 1.875 34 G CA -0.659 44.468 45.100 0.044 0.000 1.004 34 G HN 0.831 nan 8.290 nan 0.000 0.480 35 N N -0.036 118.859 118.700 0.324 0.000 2.456 35 N HA 0.554 5.294 4.740 0.001 0.000 0.296 35 N C -1.289 174.305 175.510 0.140 0.000 1.102 35 N CA -0.079 53.173 53.050 0.336 0.000 0.924 35 N CB 2.047 40.825 38.487 0.484 0.000 1.186 35 N HN 0.447 nan 8.380 nan 0.000 0.492 36 F N -1.956 118.008 119.950 0.024 0.000 2.678 36 F HA 0.602 5.130 4.527 0.002 0.000 0.308 36 F C -1.845 173.986 175.800 0.051 0.000 1.118 36 F CA -0.974 56.989 58.000 -0.061 0.000 0.959 36 F CB 0.864 39.742 39.000 -0.204 0.000 1.305 36 F HN 0.067 nan 8.300 nan 0.000 0.443 37 V N 3.393 123.443 119.914 0.227 0.000 2.524 37 V HA 0.646 4.767 4.120 0.001 0.000 0.297 37 V C -0.928 175.163 176.094 -0.005 0.000 1.035 37 V CA -0.700 61.566 62.300 -0.056 0.000 0.867 37 V CB 1.394 33.033 31.823 -0.306 0.000 1.004 37 V HN 0.838 nan 8.190 nan 0.000 0.426 38 V N 3.336 123.234 119.914 -0.027 0.000 2.628 38 V HA 1.049 5.169 4.120 0.001 0.000 0.306 38 V C 0.516 176.353 176.094 -0.428 0.000 1.045 38 V CA 0.059 62.179 62.300 -0.300 0.000 0.905 38 V CB 1.743 33.471 31.823 -0.160 0.000 0.997 38 V HN 1.107 nan 8.190 nan 0.000 0.436 39 G N 3.075 111.419 108.800 -0.760 0.000 2.368 39 G HA2 0.506 4.467 3.960 0.001 0.000 0.293 39 G HA3 0.506 4.467 3.960 0.001 0.000 0.293 39 G C -1.914 172.698 174.900 -0.479 0.000 1.467 39 G CA -0.797 43.874 45.100 -0.716 0.000 0.804 39 G HN 0.533 nan 8.290 nan 0.000 0.535 40 K N -0.639 119.649 120.400 -0.187 0.000 2.267 40 K HA 0.820 5.141 4.320 0.001 0.000 0.246 40 K C 0.282 176.849 176.600 -0.054 0.000 0.954 40 K CA 0.027 56.322 56.287 0.014 0.000 0.824 40 K CB 2.317 34.916 32.500 0.166 0.000 1.167 40 K HN 1.119 nan 8.250 nan 0.000 0.431 41 G N 1.047 109.727 108.800 -0.200 0.000 2.586 41 G HA2 0.189 4.150 3.960 0.001 0.000 0.105 41 G HA3 0.189 4.150 3.960 0.001 0.000 0.105 41 G C -1.812 172.715 174.900 -0.621 0.000 1.129 41 G CA -0.682 44.089 45.100 -0.548 0.000 1.127 41 G HN 0.471 nan 8.290 nan 0.000 0.532 42 W N 0.522 121.943 121.300 0.202 0.000 2.915 42 W HA 0.461 5.121 4.660 0.000 0.000 0.337 42 W C 0.785 177.334 176.519 0.050 0.000 1.102 42 W CA -0.222 57.214 57.345 0.152 0.000 1.224 42 W CB 1.802 31.318 29.460 0.094 0.000 1.416 42 W HN 0.511 nan 8.180 nan 0.000 0.503 43 T N 1.207 115.894 114.554 0.222 0.000 2.759 43 T HA -0.100 4.251 4.350 0.001 0.000 0.269 43 T C 0.707 175.444 174.700 0.063 0.000 1.042 43 T CA 1.519 63.621 62.100 0.003 0.000 1.140 43 T CB -0.025 68.917 68.868 0.123 0.000 0.864 43 T HN 0.200 nan 8.240 nan 0.000 0.455 44 T N 1.743 116.396 114.554 0.166 0.000 2.833 44 T HA 0.551 4.902 4.350 0.001 0.000 0.297 44 T C 0.396 175.173 174.700 0.129 0.000 1.015 44 T CA -0.745 61.439 62.100 0.140 0.000 0.963 44 T CB 1.475 70.404 68.868 0.101 0.000 0.955 44 T HN 0.265 nan 8.240 nan 0.000 0.449 45 G N 1.679 110.591 108.800 0.188 0.000 2.594 45 G HA2 0.468 4.428 3.960 0.001 0.000 0.243 45 G HA3 0.468 4.428 3.960 0.001 0.000 0.243 45 G C -0.331 174.360 174.900 -0.348 0.000 1.229 45 G CA -0.331 44.836 45.100 0.112 0.000 0.843 45 G HN 0.672 nan 8.290 nan 0.000 0.578 46 S N 0.523 115.876 115.700 -0.580 0.000 2.549 46 S HA 0.647 5.118 4.470 0.001 0.000 0.280 46 S C -1.766 172.294 174.600 -0.900 0.000 1.109 46 S CA -1.416 56.214 58.200 -0.949 0.000 0.905 46 S CB 2.459 65.364 63.200 -0.491 0.000 1.081 46 S HN 0.304 nan 8.310 nan 0.000 0.477 47 P HA 0.110 nan 4.420 nan 0.000 0.233 47 P C 0.443 177.327 177.300 -0.693 0.000 1.167 47 P CA 0.705 63.285 63.100 -0.867 0.000 0.770 47 P CB -0.124 30.984 31.700 -0.987 0.000 0.837 48 F N -0.549 119.246 119.950 -0.258 0.000 2.695 48 F HA 0.289 4.816 4.527 0.001 0.000 0.303 48 F C 1.455 177.151 175.800 -0.173 0.000 1.091 48 F CA -0.903 56.977 58.000 -0.199 0.000 1.300 48 F CB -0.529 38.354 39.000 -0.195 0.000 1.071 48 F HN -0.235 nan 8.300 nan 0.000 0.578 49 R N 0.849 121.307 120.500 -0.070 0.000 2.491 49 R HA 0.228 4.569 4.340 0.001 0.000 0.283 49 R C -0.511 175.736 176.300 -0.088 0.000 1.072 49 R CA 0.225 56.226 56.100 -0.166 0.000 1.048 49 R CB 0.460 30.537 30.300 -0.371 0.000 0.983 49 R HN -0.057 nan 8.270 nan 0.000 0.450 50 T N 6.273 120.760 114.554 -0.112 0.000 2.753 50 T HA 0.311 4.662 4.350 0.001 0.000 0.297 50 T C -0.188 174.442 174.700 -0.116 0.000 0.981 50 T CA -0.408 61.650 62.100 -0.069 0.000 0.956 50 T CB 0.329 69.167 68.868 -0.049 0.000 0.936 50 T HN 0.388 nan 8.240 nan 0.000 0.463 51 I N 4.883 125.417 120.570 -0.059 0.000 2.371 51 I HA 0.223 4.394 4.170 0.001 0.000 0.290 51 I C 0.657 176.739 176.117 -0.057 0.000 1.028 51 I CA -0.215 61.092 61.300 0.011 0.000 1.345 51 I CB 0.570 38.642 38.000 0.120 0.000 1.407 51 I HN 0.488 nan 8.210 nan 0.000 0.501 52 N N 6.921 125.444 118.700 -0.295 0.000 2.443 52 N HA 0.529 5.270 4.740 0.001 0.000 0.295 52 N C -1.100 173.972 175.510 -0.731 0.000 1.076 52 N CA -0.496 52.072 53.050 -0.802 0.000 0.919 52 N CB 2.243 39.670 38.487 -1.766 0.000 1.176 52 N HN 0.579 nan 8.380 nan 0.000 0.487 53 Y N -1.064 118.868 120.300 -0.613 0.000 2.638 53 Y HA 0.473 5.023 4.550 -0.000 0.000 0.335 53 Y C -1.738 174.205 175.900 0.072 0.000 1.155 53 Y CA -1.235 56.765 58.100 -0.168 0.000 1.046 53 Y CB 1.402 39.874 38.460 0.019 0.000 1.303 53 Y HN 0.491 nan 8.280 nan 0.000 0.460 54 N N 1.221 120.126 118.700 0.341 0.000 2.533 54 N HA 0.646 5.387 4.740 0.001 0.000 0.289 54 N C -1.647 174.062 175.510 0.333 0.000 1.103 54 N CA -0.543 52.644 53.050 0.230 0.000 0.877 54 N CB 1.601 40.260 38.487 0.286 0.000 1.419 54 N HN 1.044 nan 8.380 nan 0.000 0.517 55 A N 2.658 125.698 122.820 0.366 0.000 2.666 55 A HA 0.359 4.680 4.320 0.001 0.000 0.312 55 A C 1.357 179.082 177.584 0.236 0.000 1.471 55 A CA -0.183 52.041 52.037 0.311 0.000 1.134 55 A CB -0.302 18.907 19.000 0.347 0.000 1.129 55 A HN 0.883 nan 8.150 nan 0.000 0.539 56 G N 1.271 110.180 108.800 0.182 0.000 2.432 56 G HA2 0.145 4.106 3.960 0.001 0.000 0.219 56 G HA3 0.145 4.106 3.960 0.001 0.000 0.219 56 G C 0.448 175.440 174.900 0.154 0.000 1.135 56 G CA 1.111 46.297 45.100 0.143 0.000 0.767 56 G HN 0.646 nan 8.290 nan 0.000 0.550 57 V N 0.017 120.045 119.914 0.190 0.000 2.482 57 V HA 0.410 4.531 4.120 0.001 0.000 0.295 57 V C -1.317 174.989 176.094 0.354 0.000 1.026 57 V CA -1.007 61.412 62.300 0.199 0.000 0.856 57 V CB 2.001 33.902 31.823 0.129 0.000 1.001 57 V HN 0.361 nan 8.190 nan 0.000 0.424 58 W N 6.344 127.716 121.300 0.120 0.000 2.413 58 W HA 0.705 5.364 4.660 -0.002 0.000 0.308 58 W C -0.543 176.051 176.519 0.125 0.000 0.997 58 W CA -0.765 56.675 57.345 0.158 0.000 1.447 58 W CB 1.632 31.187 29.460 0.158 0.000 1.263 58 W HN 0.623 nan 8.180 nan 0.000 0.416 59 A N 7.935 130.474 122.820 -0.467 0.000 3.355 59 A HA 0.345 4.665 4.320 0.001 0.000 0.290 59 A C -2.670 174.575 177.584 -0.565 0.000 0.973 59 A CA -1.094 50.679 52.037 -0.440 0.000 0.933 59 A CB 0.240 19.101 19.000 -0.232 0.000 1.138 59 A HN 0.280 nan 8.150 nan 0.000 0.490 60 P HA 0.117 nan 4.420 nan 0.000 0.271 60 P C -0.744 176.414 177.300 -0.237 0.000 1.216 60 P CA 0.001 62.874 63.100 -0.378 0.000 0.776 60 P CB 0.932 32.469 31.700 -0.272 0.000 0.881 61 N N 1.822 120.408 118.700 -0.190 0.000 2.800 61 N HA 0.446 5.187 4.740 0.001 0.000 0.240 61 N C 0.322 175.831 175.510 -0.001 0.000 1.096 61 N CA 0.251 53.232 53.050 -0.116 0.000 0.877 61 N CB -0.036 38.342 38.487 -0.183 0.000 1.138 61 N HN 0.782 nan 8.380 nan 0.000 0.509 62 G N 2.281 111.121 108.800 0.066 0.000 2.418 62 G HA2 -0.221 3.740 3.960 0.001 0.000 0.206 62 G HA3 -0.221 3.740 3.960 0.001 0.000 0.206 62 G C -0.892 174.139 174.900 0.219 0.000 1.202 62 G CA -0.746 44.433 45.100 0.131 0.000 1.061 62 G HN 0.625 nan 8.290 nan 0.000 0.563 63 N N 1.938 120.775 118.700 0.228 0.000 2.439 63 N HA 0.563 5.304 4.740 0.001 0.000 0.243 63 N C 0.203 175.840 175.510 0.212 0.000 1.088 63 N CA 0.901 54.103 53.050 0.253 0.000 0.940 63 N CB 0.352 38.928 38.487 0.149 0.000 1.180 63 N HN 1.285 nan 8.380 nan 0.000 0.505 64 G N 1.899 110.897 108.800 0.331 0.000 2.612 64 G HA2 0.546 4.507 3.960 0.001 0.000 0.298 64 G HA3 0.546 4.507 3.960 0.001 0.000 0.298 64 G C -1.758 173.523 174.900 0.635 0.000 1.336 64 G CA -0.373 44.904 45.100 0.295 0.000 0.953 64 G HN 0.314 nan 8.290 nan 0.000 0.482 65 Y N -0.125 120.509 120.300 0.556 0.000 2.429 65 Y HA 0.601 5.152 4.550 0.002 0.000 0.342 65 Y C -0.227 175.779 175.900 0.177 0.000 1.004 65 Y CA -1.847 56.524 58.100 0.451 0.000 1.075 65 Y CB 2.165 40.834 38.460 0.347 0.000 1.214 65 Y HN 0.414 nan 8.280 nan 0.000 0.455 66 L N 3.037 124.205 121.223 -0.092 0.000 2.277 66 L HA 0.713 5.053 4.340 0.001 0.000 0.284 66 L C -0.360 176.452 176.870 -0.097 0.000 1.028 66 L CA 0.159 54.741 54.840 -0.429 0.000 0.835 66 L CB 0.692 42.034 42.059 -1.195 0.000 1.215 66 L HN 0.738 nan 8.230 nan 0.000 0.425 67 T N 4.635 119.188 114.554 -0.001 0.000 3.097 67 T HA 0.371 4.721 4.350 0.001 0.000 0.332 67 T C -1.196 173.540 174.700 0.060 0.000 1.269 67 T CA -0.592 61.578 62.100 0.117 0.000 1.076 67 T CB 0.801 69.883 68.868 0.356 0.000 1.209 67 T HN 0.564 nan 8.240 nan 0.000 0.474 68 L N 5.023 126.270 121.223 0.040 0.000 2.485 68 L HA 0.581 4.922 4.340 0.001 0.000 0.275 68 L C -1.222 175.644 176.870 -0.007 0.000 1.207 68 L CA 0.376 55.223 54.840 0.011 0.000 0.855 68 L CB 0.119 42.157 42.059 -0.034 0.000 1.114 68 L HN 0.745 nan 8.230 nan 0.000 0.485 69 Y N 4.010 124.146 120.300 -0.273 0.000 2.441 69 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 69 Y C -0.293 175.228 175.900 -0.632 0.000 1.061 69 Y CA -0.082 57.672 58.100 -0.576 0.000 1.032 69 Y CB 1.758 39.979 38.460 -0.398 0.000 1.266 69 Y HN 0.804 nan 8.280 nan 0.000 0.441 70 G N 2.589 110.249 108.800 -1.899 0.000 2.523 70 G HA2 0.439 4.400 3.960 0.001 0.000 0.291 70 G HA3 0.439 4.400 3.960 0.001 0.000 0.291 70 G C -2.589 171.130 174.900 -1.968 0.000 1.450 70 G CA -0.889 43.251 45.100 -1.601 0.000 0.790 70 G HN 0.526 nan 8.290 nan 0.000 0.496 71 W N 0.068 120.735 121.300 -1.056 0.000 2.844 71 W HA 0.681 5.343 4.660 0.004 0.000 0.340 71 W C 0.338 176.589 176.519 -0.446 0.000 1.093 71 W CA -0.470 56.405 57.345 -0.783 0.000 1.212 71 W CB 2.510 31.439 29.460 -0.885 0.000 1.422 71 W HN 0.732 nan 8.180 nan 0.000 0.515 72 T N -0.840 113.574 114.554 -0.234 0.000 2.932 72 T HA 0.773 5.124 4.350 0.001 0.000 0.289 72 T C -0.351 174.190 174.700 -0.264 0.000 1.039 72 T CA -1.101 60.756 62.100 -0.405 0.000 1.024 72 T CB 2.022 70.463 68.868 -0.712 0.000 1.090 72 T HN 0.426 nan 8.240 nan 0.000 0.496 73 R N 0.105 120.446 120.500 -0.264 0.000 2.856 73 R HA 0.670 5.011 4.340 0.001 0.000 0.258 73 R C -0.341 175.841 176.300 -0.197 0.000 1.066 73 R CA -0.876 55.106 56.100 -0.197 0.000 1.045 73 R CB 1.477 31.679 30.300 -0.164 0.000 1.178 73 R HN 0.899 nan 8.270 nan 0.000 0.499 74 S N 0.427 116.043 115.700 -0.141 0.000 3.886 74 S HA -0.075 4.396 4.470 0.001 0.000 0.398 74 S C -2.305 172.225 174.600 -0.117 0.000 0.931 74 S CA 0.099 58.233 58.200 -0.110 0.000 1.217 74 S CB -1.338 61.805 63.200 -0.094 0.000 0.874 74 S HN 0.528 nan 8.310 nan 0.000 0.521 75 P HA 0.584 nan 4.420 nan 0.000 0.287 75 P C -0.177 177.040 177.300 -0.139 0.000 1.296 75 P CA -1.003 62.035 63.100 -0.105 0.000 0.811 75 P CB 0.596 32.250 31.700 -0.077 0.000 1.211 76 L N 0.729 121.894 121.223 -0.096 0.000 2.456 76 L HA 0.252 4.592 4.340 0.001 0.000 0.277 76 L C -0.472 176.353 176.870 -0.076 0.000 1.124 76 L CA 0.550 55.350 54.840 -0.068 0.000 0.880 76 L CB -1.414 40.638 42.059 -0.011 0.000 1.192 76 L HN 0.151 nan 8.230 nan 0.000 0.463 77 I N 4.532 124.993 120.570 -0.182 0.000 2.533 77 I HA 0.347 4.518 4.170 0.001 0.000 0.290 77 I C -0.410 175.350 176.117 -0.596 0.000 1.056 77 I CA -0.626 60.439 61.300 -0.391 0.000 1.057 77 I CB 2.086 39.700 38.000 -0.644 0.000 1.240 77 I HN 0.524 nan 8.210 nan 0.000 0.423 78 E N 6.035 125.692 120.200 -0.905 0.000 2.197 78 E HA 0.414 4.765 4.350 0.001 0.000 0.281 78 E C -1.730 174.226 176.600 -1.073 0.000 0.995 78 E CA -0.511 54.909 56.400 -1.633 0.000 0.808 78 E CB 1.188 29.812 29.700 -1.793 0.000 1.093 78 E HN 0.474 nan 8.360 nan 0.000 0.394 79 Y N 2.003 121.646 120.300 -1.095 0.000 2.602 79 Y HA 0.654 5.204 4.550 0.000 0.000 0.342 79 Y C -1.748 173.734 175.900 -0.697 0.000 1.029 79 Y CA -1.200 56.496 58.100 -0.672 0.000 1.080 79 Y CB 1.034 39.361 38.460 -0.221 0.000 1.284 79 Y HN 0.359 nan 8.280 nan 0.000 0.485 80 Y N 0.134 120.377 120.300 -0.095 0.000 2.504 80 Y HA 0.616 5.168 4.550 0.004 0.000 0.344 80 Y C -1.261 174.796 175.900 0.262 0.000 1.023 80 Y CA -1.341 56.729 58.100 -0.050 0.000 1.020 80 Y CB 2.733 40.987 38.460 -0.343 0.000 1.282 80 Y HN 0.579 nan 8.280 nan 0.000 0.454 81 V N 4.184 124.297 119.914 0.333 0.000 2.340 81 V HA 0.283 4.404 4.120 0.001 0.000 0.277 81 V C -0.775 175.500 176.094 0.301 0.000 1.017 81 V CA -0.865 61.552 62.300 0.194 0.000 0.820 81 V CB 1.033 32.754 31.823 -0.172 0.000 1.028 81 V HN 0.547 nan 8.190 nan 0.000 0.436 82 V N 3.825 123.994 119.914 0.425 0.000 2.427 82 V HA 0.235 4.356 4.120 0.001 0.000 0.268 82 V C 0.803 177.173 176.094 0.460 0.000 1.046 82 V CA 0.070 62.606 62.300 0.394 0.000 0.970 82 V CB 1.111 33.119 31.823 0.308 0.000 1.001 82 V HN 0.750 nan 8.190 nan 0.000 0.476 83 D N 1.842 122.441 120.400 0.333 0.000 2.324 83 D HA 0.138 4.779 4.640 0.001 0.000 0.212 83 D C 0.908 177.306 176.300 0.164 0.000 0.984 83 D CA 0.810 54.980 54.000 0.284 0.000 0.885 83 D CB 0.902 41.854 40.800 0.253 0.000 0.996 83 D HN 0.562 nan 8.370 nan 0.000 0.505 84 S N -1.582 114.179 115.700 0.102 0.000 2.638 84 S HA 0.651 5.122 4.470 0.001 0.000 0.274 84 S C -1.942 172.887 174.600 0.382 0.000 1.157 84 S CA -0.893 57.273 58.200 -0.056 0.000 0.826 84 S CB 0.868 63.824 63.200 -0.406 0.000 1.139 84 S HN 0.194 nan 8.310 nan 0.000 0.474 85 W N -0.260 121.319 121.300 0.465 0.000 2.874 85 W HA 0.794 5.449 4.660 -0.009 0.000 0.403 85 W C 0.106 177.056 176.519 0.718 0.000 1.144 85 W CA -0.340 57.426 57.345 0.701 0.000 1.175 85 W CB -0.008 29.758 29.460 0.510 0.000 1.483 85 W HN 0.803 nan 8.180 nan 0.000 0.591 86 G N -0.079 109.207 108.800 0.810 0.000 2.992 86 G HA2 0.303 4.264 3.960 0.001 0.000 0.201 86 G HA3 0.303 4.264 3.960 0.001 0.000 0.201 86 G C 0.809 176.004 174.900 0.492 0.000 2.057 86 G CA 0.715 46.090 45.100 0.459 0.000 0.800 86 G HN 0.892 nan 8.290 nan 0.000 0.700 87 T N -3.267 111.549 114.554 0.436 0.000 3.065 87 T HA 0.218 4.569 4.350 0.001 0.000 0.252 87 T C 0.138 175.104 174.700 0.442 0.000 1.099 87 T CA 0.265 62.588 62.100 0.372 0.000 1.063 87 T CB -0.073 68.945 68.868 0.250 0.000 0.948 87 T HN 0.204 nan 8.240 nan 0.000 0.506 88 Y N 1.898 122.414 120.300 0.360 0.000 2.326 88 Y HA 0.576 5.130 4.550 0.007 0.000 0.331 88 Y C -0.220 175.697 175.900 0.029 0.000 0.962 88 Y CA -1.839 56.379 58.100 0.196 0.000 1.167 88 Y CB 1.266 39.841 38.460 0.192 0.000 1.148 88 Y HN -0.018 nan 8.280 nan 0.000 0.463 89 R N 8.411 128.465 120.500 -0.742 0.000 2.207 89 R HA 0.433 4.774 4.340 0.001 0.000 0.334 89 R C -2.701 172.863 176.300 -1.227 0.000 1.013 89 R CA -1.934 53.384 56.100 -1.303 0.000 0.858 89 R CB 0.678 30.195 30.300 -1.304 0.000 1.094 89 R HN 0.445 nan 8.270 nan 0.000 0.457 90 P HA 0.106 nan 4.420 nan 0.000 0.275 90 P C -0.918 175.686 177.300 -1.161 0.000 1.227 90 P CA -0.047 62.419 63.100 -1.057 0.000 0.781 90 P CB 1.552 32.557 31.700 -1.158 0.000 0.906 91 T N -0.832 112.983 114.554 -1.232 0.000 2.696 91 T HA 0.840 5.191 4.350 0.001 0.000 0.291 91 T C -0.084 173.820 174.700 -1.327 0.000 1.095 91 T CA -0.346 60.773 62.100 -1.636 0.000 1.026 91 T CB 1.711 69.837 68.868 -1.237 0.000 1.390 91 T HN 0.573 nan 8.240 nan 0.000 0.513 92 G N -0.262 107.812 108.800 -1.211 0.000 2.635 92 G HA2 0.497 4.458 3.960 0.001 0.000 0.194 92 G HA3 0.497 4.458 3.960 0.001 0.000 0.194 92 G C -1.115 173.711 174.900 -0.122 0.000 1.198 92 G CA -0.445 44.374 45.100 -0.469 0.000 0.972 92 G HN 0.859 nan 8.290 nan 0.000 0.520 93 T N 1.447 116.043 114.554 0.069 0.000 2.727 93 T HA 0.325 4.676 4.350 0.001 0.000 0.295 93 T C -0.510 174.359 174.700 0.283 0.000 0.915 93 T CA 0.148 62.338 62.100 0.151 0.000 1.066 93 T CB 0.214 69.130 68.868 0.081 0.000 0.891 93 T HN 0.380 nan 8.240 nan 0.000 0.516 94 Y N 4.094 124.520 120.300 0.211 0.000 2.620 94 Y HA 0.104 4.664 4.550 0.017 0.000 0.330 94 Y C 1.135 177.029 175.900 -0.010 0.000 1.186 94 Y CA 0.209 58.374 58.100 0.108 0.000 1.467 94 Y CB 0.530 39.040 38.460 0.083 0.000 1.262 94 Y HN 0.441 nan 8.280 nan 0.000 0.550 95 K N 3.971 123.909 120.400 -0.770 0.000 2.474 95 K HA 0.419 4.740 4.320 0.001 0.000 0.204 95 K C 0.475 176.616 176.600 -0.765 0.000 1.220 95 K CA 0.667 56.611 56.287 -0.571 0.000 0.966 95 K CB 1.083 33.446 32.500 -0.229 0.000 1.049 95 K HN 0.918 nan 8.250 nan 0.000 0.554 96 G N 0.745 108.891 108.800 -1.091 0.000 2.350 96 G HA2 0.073 4.034 3.960 0.001 0.000 0.276 96 G HA3 0.073 4.034 3.960 0.001 0.000 0.276 96 G C -1.298 173.501 174.900 -0.169 0.000 1.313 96 G CA -0.239 44.588 45.100 -0.456 0.000 0.903 96 G HN 0.041 nan 8.290 nan 0.000 0.490 97 T N -3.003 111.601 114.554 0.084 0.000 2.901 97 T HA 0.838 5.189 4.350 0.001 0.000 0.293 97 T C -1.169 173.575 174.700 0.073 0.000 1.084 97 T CA -0.346 61.821 62.100 0.112 0.000 1.008 97 T CB 1.931 70.888 68.868 0.150 0.000 1.170 97 T HN 2.040 nan 8.240 nan 0.000 0.509 98 V N 0.759 120.727 119.914 0.090 0.000 2.808 98 V HA 0.627 4.748 4.120 0.001 0.000 0.308 98 V C -1.459 174.681 176.094 0.077 0.000 1.099 98 V CA -0.894 61.402 62.300 -0.007 0.000 0.920 98 V CB 2.105 33.828 31.823 -0.166 0.000 1.014 98 V HN 1.019 nan 8.190 nan 0.000 0.425 99 K N 3.356 123.765 120.400 0.015 0.000 2.183 99 K HA 0.758 5.079 4.320 0.001 0.000 0.274 99 K C -0.825 175.765 176.600 -0.016 0.000 1.009 99 K CA -0.227 56.099 56.287 0.066 0.000 0.888 99 K CB 1.726 34.250 32.500 0.039 0.000 1.078 99 K HN 0.653 nan 8.250 nan 0.000 0.459 100 S N 2.345 118.095 115.700 0.084 0.000 2.563 100 S HA 0.108 4.579 4.470 0.001 0.000 0.279 100 S C -1.471 173.231 174.600 0.170 0.000 1.155 100 S CA -0.703 57.498 58.200 0.002 0.000 0.928 100 S CB 0.659 63.685 63.200 -0.290 0.000 1.107 100 S HN 0.809 nan 8.310 nan 0.000 0.462 101 D N 3.055 123.513 120.400 0.096 0.000 2.689 101 D HA -0.176 4.465 4.640 0.001 0.000 0.237 101 D C 0.913 177.294 176.300 0.134 0.000 1.148 101 D CA 1.568 55.639 54.000 0.117 0.000 0.656 101 D CB -1.512 39.383 40.800 0.158 0.000 1.050 101 D HN 1.582 nan 8.370 nan 0.000 0.426 102 G N -1.095 107.765 108.800 0.099 0.000 2.155 102 G HA2 -0.124 3.837 3.960 0.001 0.000 0.257 102 G HA3 -0.124 3.837 3.960 0.001 0.000 0.257 102 G C 0.494 175.440 174.900 0.077 0.000 0.983 102 G CA 0.542 45.687 45.100 0.075 0.000 0.676 102 G HN 1.017 nan 8.290 nan 0.000 0.528 103 G N -1.474 107.399 108.800 0.122 0.000 2.612 103 G HA2 0.698 4.658 3.960 0.001 0.000 0.298 103 G HA3 0.698 4.658 3.960 0.001 0.000 0.298 103 G C -0.641 174.307 174.900 0.080 0.000 1.336 103 G CA 0.256 45.374 45.100 0.031 0.000 0.953 103 G HN 0.566 nan 8.290 nan 0.000 0.482 104 T N 1.085 115.631 114.554 -0.013 0.000 2.795 104 T HA 0.537 4.888 4.350 0.001 0.000 0.282 104 T C -1.240 173.475 174.700 0.026 0.000 0.980 104 T CA 0.111 62.262 62.100 0.084 0.000 1.012 104 T CB 0.693 69.601 68.868 0.068 0.000 0.936 104 T HN 0.317 nan 8.240 nan 0.000 0.457 105 Y N 1.090 121.473 120.300 0.138 0.000 2.409 105 Y HA 0.364 4.916 4.550 0.005 0.000 0.343 105 Y C 0.443 176.418 175.900 0.125 0.000 0.973 105 Y CA -1.336 56.873 58.100 0.182 0.000 1.064 105 Y CB 1.221 39.848 38.460 0.278 0.000 1.207 105 Y HN 0.539 nan 8.280 nan 0.000 0.452 106 D N 2.881 123.416 120.400 0.224 0.000 2.304 106 D HA 0.350 4.990 4.640 0.001 0.000 0.247 106 D C -0.353 175.858 176.300 -0.149 0.000 1.089 106 D CA 0.147 54.151 54.000 0.007 0.000 0.910 106 D CB 1.581 42.313 40.800 -0.113 0.000 1.199 106 D HN 0.392 nan 8.370 nan 0.000 0.426 107 I N 1.749 122.111 120.570 -0.348 0.000 2.404 107 I HA 0.269 4.440 4.170 0.001 0.000 0.293 107 I C -0.864 174.946 176.117 -0.512 0.000 0.992 107 I CA -0.700 60.474 61.300 -0.210 0.000 1.149 107 I CB 0.811 38.814 38.000 0.005 0.000 1.315 107 I HN 0.181 nan 8.210 nan 0.000 0.446 108 Y N 2.532 122.880 120.300 0.079 0.000 2.553 108 Y HA 0.558 5.105 4.550 -0.006 0.000 0.347 108 Y C 0.243 176.195 175.900 0.087 0.000 1.019 108 Y CA -1.043 57.073 58.100 0.026 0.000 1.032 108 Y CB 2.229 40.645 38.460 -0.073 0.000 1.284 108 Y HN 0.497 nan 8.280 nan 0.000 0.466 109 T N -1.523 113.160 114.554 0.215 0.000 2.885 109 T HA 0.849 5.200 4.350 0.001 0.000 0.285 109 T C -0.599 174.220 174.700 0.199 0.000 1.019 109 T CA -0.751 61.475 62.100 0.211 0.000 1.010 109 T CB 1.889 70.813 68.868 0.093 0.000 1.022 109 T HN 0.538 nan 8.240 nan 0.000 0.466 110 T N 1.632 116.315 114.554 0.215 0.000 2.933 110 T HA 0.551 4.902 4.350 0.001 0.000 0.305 110 T C -0.668 174.025 174.700 -0.012 0.000 1.092 110 T CA -0.643 61.521 62.100 0.107 0.000 1.008 110 T CB 1.906 70.878 68.868 0.173 0.000 1.102 110 T HN 0.750 nan 8.240 nan 0.000 0.469 111 T N 4.020 118.514 114.554 -0.100 0.000 2.749 111 T HA 0.438 4.789 4.350 0.001 0.000 0.287 111 T C -0.012 174.385 174.700 -0.505 0.000 0.970 111 T CA -0.835 61.078 62.100 -0.312 0.000 0.980 111 T CB 0.501 69.208 68.868 -0.269 0.000 0.924 111 T HN 0.186 nan 8.240 nan 0.000 0.456 112 R N 2.669 122.705 120.500 -0.773 0.000 2.368 112 R HA 0.454 4.795 4.340 0.001 0.000 0.302 112 R C -1.172 174.573 176.300 -0.925 0.000 1.002 112 R CA -0.454 55.157 56.100 -0.815 0.000 0.929 112 R CB 1.089 30.655 30.300 -1.224 0.000 1.073 112 R HN 0.602 nan 8.270 nan 0.000 0.464 113 Y N 0.267 120.428 120.300 -0.231 0.000 2.462 113 Y HA 0.179 4.730 4.550 0.000 0.000 0.346 113 Y C 0.440 176.297 175.900 -0.072 0.000 0.976 113 Y CA -1.079 56.945 58.100 -0.128 0.000 1.044 113 Y CB 1.485 39.898 38.460 -0.079 0.000 1.230 113 Y HN 0.695 nan 8.280 nan 0.000 0.455 114 N N 0.043 118.819 118.700 0.126 0.000 2.738 114 N HA -0.108 4.633 4.740 0.001 0.000 0.249 114 N C -1.128 174.423 175.510 0.068 0.000 1.047 114 N CA 0.653 53.757 53.050 0.090 0.000 0.707 114 N CB -0.704 37.834 38.487 0.085 0.000 0.937 114 N HN 0.689 nan 8.380 nan 0.000 0.545 115 A N -0.178 122.691 122.820 0.083 0.000 2.401 115 A HA 0.815 5.136 4.320 0.001 0.000 0.310 115 A C -2.522 175.165 177.584 0.172 0.000 1.075 115 A CA -1.585 50.524 52.037 0.120 0.000 0.746 115 A CB 1.754 20.819 19.000 0.109 0.000 1.277 115 A HN 0.009 nan 8.150 nan 0.000 0.425 116 P HA 0.350 nan 4.420 nan 0.000 0.275 116 P C -0.217 177.013 177.300 -0.118 0.000 1.228 116 P CA 0.202 63.274 63.100 -0.047 0.000 0.786 116 P CB 1.306 32.939 31.700 -0.112 0.000 0.927 117 S N 1.034 116.514 115.700 -0.367 0.000 2.672 117 S HA 0.304 4.775 4.470 0.001 0.000 0.271 117 S C 1.132 175.187 174.600 -0.909 0.000 1.171 117 S CA -0.742 56.965 58.200 -0.821 0.000 0.817 117 S CB 0.115 62.800 63.200 -0.859 0.000 1.150 117 S HN 0.415 nan 8.310 nan 0.000 0.478 118 I N -1.796 117.917 120.570 -1.428 0.000 2.850 118 I HA 0.075 4.246 4.170 0.001 0.000 0.266 118 I C 0.685 176.457 176.117 -0.575 0.000 1.257 118 I CA 1.347 62.068 61.300 -0.964 0.000 1.465 118 I CB -0.551 36.737 38.000 -1.187 0.000 1.091 118 I HN 0.413 nan 8.210 nan 0.000 0.467 119 D N 1.338 121.429 120.400 -0.514 0.000 2.354 119 D HA 0.333 4.974 4.640 0.001 0.000 0.209 119 D C 1.041 177.223 176.300 -0.196 0.000 1.015 119 D CA 1.183 55.006 54.000 -0.294 0.000 0.867 119 D CB 0.911 41.570 40.800 -0.235 0.000 0.933 119 D HN 0.639 nan 8.370 nan 0.000 0.520 120 G N -0.120 108.557 108.800 -0.205 0.000 2.325 120 G HA2 -0.127 3.833 3.960 0.001 0.000 0.285 120 G HA3 -0.127 3.833 3.960 0.001 0.000 0.285 120 G C -0.638 174.210 174.900 -0.086 0.000 1.303 120 G CA -0.379 44.653 45.100 -0.113 0.000 0.970 120 G HN -0.109 nan 8.290 nan 0.000 0.490 121 D N -0.301 120.079 120.400 -0.033 0.000 2.333 121 D HA 0.144 4.784 4.640 0.001 0.000 0.208 121 D C 0.257 176.558 176.300 0.001 0.000 0.984 121 D CA 1.194 55.184 54.000 -0.016 0.000 0.873 121 D CB 0.623 41.432 40.800 0.015 0.000 0.935 121 D HN 0.320 nan 8.370 nan 0.000 0.521 122 D N 0.795 121.204 120.400 0.015 0.000 2.405 122 D HA 0.135 4.775 4.640 0.001 0.000 0.264 122 D C -0.908 175.423 176.300 0.051 0.000 1.240 122 D CA -0.403 53.620 54.000 0.039 0.000 0.893 122 D CB 0.416 41.237 40.800 0.035 0.000 1.198 122 D HN -0.082 nan 8.370 nan 0.000 0.514 123 T N -1.269 113.338 114.554 0.088 0.000 2.883 123 T HA 0.709 5.060 4.350 0.001 0.000 0.296 123 T C -0.137 174.648 174.700 0.141 0.000 1.117 123 T CA -0.703 61.465 62.100 0.114 0.000 1.006 123 T CB 1.740 70.671 68.868 0.104 0.000 1.191 123 T HN -0.018 nan 8.240 nan 0.000 0.508 124 T N 2.396 117.009 114.554 0.098 0.000 2.824 124 T HA 0.754 5.105 4.350 0.001 0.000 0.280 124 T C -0.880 173.852 174.700 0.053 0.000 0.995 124 T CA -0.519 61.537 62.100 -0.074 0.000 1.009 124 T CB 0.108 68.943 68.868 -0.054 0.000 0.955 124 T HN 0.706 nan 8.240 nan 0.000 0.452 125 F N -1.312 118.527 119.950 -0.185 0.000 2.713 125 F HA 0.690 5.218 4.527 0.001 0.000 0.311 125 F C -0.588 175.078 175.800 -0.224 0.000 1.141 125 F CA -1.280 56.625 58.000 -0.160 0.000 0.939 125 F CB 0.679 39.651 39.000 -0.047 0.000 1.325 125 F HN 0.315 nan 8.300 nan 0.000 0.453 126 T N 1.150 115.653 114.554 -0.085 0.000 2.907 126 T HA 0.458 4.809 4.350 0.001 0.000 0.284 126 T C -0.819 173.770 174.700 -0.185 0.000 1.004 126 T CA -0.640 61.353 62.100 -0.178 0.000 1.063 126 T CB 1.375 70.142 68.868 -0.168 0.000 0.992 126 T HN 0.582 nan 8.240 nan 0.000 0.483 127 Q N 1.233 120.952 119.800 -0.135 0.000 2.312 127 Q HA 0.434 4.775 4.340 0.001 0.000 0.263 127 Q C -1.362 174.592 176.000 -0.077 0.000 0.995 127 Q CA -0.894 54.789 55.803 -0.201 0.000 0.853 127 Q CB 1.549 30.247 28.738 -0.067 0.000 1.300 127 Q HN 0.536 nan 8.270 nan 0.000 0.448 128 Y N 0.778 120.804 120.300 -0.457 0.000 2.341 128 Y HA 0.406 4.957 4.550 0.001 0.000 0.337 128 Y C -0.829 174.727 175.900 -0.572 0.000 1.014 128 Y CA -1.661 56.048 58.100 -0.652 0.000 1.111 128 Y CB 0.843 38.578 38.460 -1.209 0.000 1.194 128 Y HN 0.557 nan 8.280 nan 0.000 0.462 129 W N 0.711 121.928 121.300 -0.137 0.000 2.785 129 W HA 0.650 5.315 4.660 0.007 0.000 0.333 129 W C -0.530 176.169 176.519 0.300 0.000 1.062 129 W CA -0.583 56.851 57.345 0.149 0.000 1.233 129 W CB 2.016 31.579 29.460 0.171 0.000 1.413 129 W HN 0.219 nan 8.180 nan 0.000 0.489 130 S N 1.880 118.023 115.700 0.738 0.000 2.498 130 S HA 0.699 5.169 4.470 0.001 0.000 0.317 130 S C -0.947 174.028 174.600 0.626 0.000 1.090 130 S CA -0.668 57.909 58.200 0.629 0.000 1.089 130 S CB 1.044 64.503 63.200 0.432 0.000 0.997 130 S HN 0.208 nan 8.310 nan 0.000 0.470 131 V N 4.111 124.377 119.914 0.587 0.000 2.483 131 V HA 0.459 4.580 4.120 0.001 0.000 0.297 131 V C 0.293 176.616 176.094 0.382 0.000 1.027 131 V CA -0.971 61.605 62.300 0.460 0.000 0.855 131 V CB 1.559 33.525 31.823 0.239 0.000 0.995 131 V HN 0.761 nan 8.190 nan 0.000 0.424 132 R N 2.326 123.000 120.500 0.290 0.000 2.570 132 R HA 0.112 4.453 4.340 0.001 0.000 0.277 132 R C 1.241 177.643 176.300 0.171 0.000 1.039 132 R CA 0.144 56.191 56.100 -0.088 0.000 1.065 132 R CB 0.589 30.790 30.300 -0.164 0.000 0.964 132 R HN 0.763 nan 8.270 nan 0.000 0.428 133 Q N 0.693 120.538 119.800 0.074 0.000 2.167 133 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 133 Q C 0.294 176.443 176.000 0.247 0.000 0.970 133 Q CA 1.280 57.167 55.803 0.140 0.000 0.855 133 Q CB 0.240 29.028 28.738 0.083 0.000 0.911 133 Q HN 0.666 nan 8.270 nan 0.000 0.438 134 S N -0.762 115.069 115.700 0.219 0.000 2.661 134 S HA 0.458 4.929 4.470 0.001 0.000 0.285 134 S C -0.941 173.686 174.600 0.046 0.000 1.138 134 S CA -1.154 57.177 58.200 0.219 0.000 0.855 134 S CB 2.028 65.286 63.200 0.096 0.000 1.136 134 S HN -0.059 nan 8.310 nan 0.000 0.484 135 K N 0.789 121.042 120.400 -0.246 0.000 2.401 135 K HA 0.181 4.502 4.320 0.001 0.000 0.278 135 K C 0.233 176.732 176.600 -0.167 0.000 1.018 135 K CA -0.145 55.863 56.287 -0.466 0.000 0.981 135 K CB 0.462 32.611 32.500 -0.585 0.000 0.933 135 K HN 0.459 nan 8.250 nan 0.000 0.477 136 R N 3.398 123.836 120.500 -0.103 0.000 2.490 136 R HA 0.126 4.467 4.340 0.001 0.000 0.280 136 R C -2.235 174.066 176.300 0.001 0.000 1.077 136 R CA -1.500 54.592 56.100 -0.014 0.000 1.065 136 R CB 0.411 30.749 30.300 0.063 0.000 1.003 136 R HN 0.328 nan 8.270 nan 0.000 0.470 137 P HA 0.038 nan 4.420 nan 0.000 0.268 137 P C -0.927 176.412 177.300 0.064 0.000 1.205 137 P CA -0.028 63.096 63.100 0.041 0.000 0.771 137 P CB 0.996 32.716 31.700 0.033 0.000 0.858 138 T N -1.942 112.671 114.554 0.099 0.000 2.940 138 T HA 0.616 4.967 4.350 0.001 0.000 0.288 138 T C 0.881 175.649 174.700 0.113 0.000 1.045 138 T CA -0.095 62.084 62.100 0.131 0.000 1.018 138 T CB 1.578 70.574 68.868 0.214 0.000 1.151 138 T HN 0.679 nan 8.240 nan 0.000 0.529 139 G N 0.160 109.030 108.800 0.118 0.000 2.213 139 G HA2 -0.195 3.765 3.960 0.001 0.000 0.236 139 G HA3 -0.195 3.765 3.960 0.001 0.000 0.236 139 G C 0.218 175.162 174.900 0.073 0.000 0.991 139 G CA 0.155 45.315 45.100 0.099 0.000 0.629 139 G HN 0.990 nan 8.290 nan 0.000 0.517 140 S N 0.460 116.190 115.700 0.050 0.000 2.638 140 S HA 0.630 5.100 4.470 0.001 0.000 0.298 140 S C 0.021 174.625 174.600 0.006 0.000 1.111 140 S CA -0.648 57.572 58.200 0.033 0.000 1.027 140 S CB 0.911 64.122 63.200 0.017 0.000 1.064 140 S HN 0.361 nan 8.310 nan 0.000 0.525 141 N N 1.904 120.633 118.700 0.049 0.000 2.497 141 N HA 0.472 5.213 4.740 0.001 0.000 0.268 141 N C -0.467 174.986 175.510 -0.096 0.000 1.171 141 N CA 0.060 53.152 53.050 0.070 0.000 0.948 141 N CB 0.816 39.444 38.487 0.236 0.000 1.069 141 N HN 0.647 nan 8.380 nan 0.000 0.460 142 A N 1.426 124.051 122.820 -0.326 0.000 2.413 142 A HA 0.777 5.098 4.320 0.001 0.000 0.307 142 A C -0.314 177.066 177.584 -0.341 0.000 1.087 142 A CA -0.573 51.216 52.037 -0.413 0.000 0.750 142 A CB 1.308 19.792 19.000 -0.861 0.000 1.296 142 A HN 0.455 nan 8.150 nan 0.000 0.423 143 T N 1.378 115.849 114.554 -0.138 0.000 2.841 143 T HA 0.567 4.918 4.350 0.001 0.000 0.283 143 T C -0.740 174.015 174.700 0.092 0.000 1.000 143 T CA -0.022 62.049 62.100 -0.047 0.000 0.977 143 T CB 0.588 69.438 68.868 -0.030 0.000 0.979 143 T HN 0.422 nan 8.240 nan 0.000 0.446 144 I N 3.061 123.710 120.570 0.132 0.000 2.354 144 I HA 0.240 4.411 4.170 0.001 0.000 0.286 144 I C 0.253 176.448 176.117 0.130 0.000 1.007 144 I CA -0.543 60.863 61.300 0.177 0.000 1.167 144 I CB 1.554 39.669 38.000 0.191 0.000 1.320 144 I HN 0.517 nan 8.210 nan 0.000 0.458 145 T N 6.772 121.391 114.554 0.108 0.000 3.176 145 T HA 0.073 4.423 4.350 0.001 0.000 0.301 145 T C 0.851 175.595 174.700 0.075 0.000 1.115 145 T CA -0.209 61.919 62.100 0.047 0.000 1.027 145 T CB -0.076 68.782 68.868 -0.017 0.000 1.063 145 T HN 0.404 nan 8.240 nan 0.000 0.669 146 F N 3.435 123.340 119.950 -0.076 0.000 2.171 146 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 146 F C 2.476 178.141 175.800 -0.224 0.000 1.090 146 F CA 1.425 59.355 58.000 -0.117 0.000 1.293 146 F CB -0.588 38.312 39.000 -0.167 0.000 1.013 146 F HN 0.550 nan 8.300 nan 0.000 0.486 147 S N -0.131 115.402 115.700 -0.278 0.000 2.402 147 S HA -0.303 4.168 4.470 0.001 0.000 0.233 147 S C 1.803 176.153 174.600 -0.415 0.000 1.030 147 S CA 1.744 59.722 58.200 -0.370 0.000 1.003 147 S CB -1.383 61.738 63.200 -0.133 0.000 0.813 147 S HN 0.657 nan 8.310 nan 0.000 0.477 148 N N 0.794 119.267 118.700 -0.378 0.000 2.166 148 N HA -0.109 4.632 4.740 0.001 0.000 0.186 148 N C 1.852 176.954 175.510 -0.680 0.000 1.019 148 N CA 1.399 54.173 53.050 -0.461 0.000 0.856 148 N CB -0.251 37.959 38.487 -0.463 0.000 0.993 148 N HN 0.534 nan 8.380 nan 0.000 0.426 149 H N 0.117 118.739 119.070 -0.747 0.000 2.363 149 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 149 H C 2.294 176.706 175.328 -1.527 0.000 1.074 149 H CA 0.928 56.250 56.048 -1.211 0.000 1.354 149 H CB -0.219 28.748 29.762 -1.326 0.000 1.397 149 H HN 0.065 nan 8.280 nan 0.000 0.516 150 V N 2.082 121.284 119.914 -1.188 0.000 2.332 150 V HA -0.249 3.871 4.120 0.001 0.000 0.248 150 V C 2.094 177.915 176.094 -0.455 0.000 1.055 150 V CA 1.753 63.561 62.300 -0.821 0.000 1.038 150 V CB -0.361 30.981 31.823 -0.801 0.000 0.651 150 V HN 0.444 nan 8.190 nan 0.000 0.450 151 N N 0.450 118.892 118.700 -0.430 0.000 2.188 151 N HA -0.065 4.675 4.740 0.001 0.000 0.184 151 N C 1.835 177.177 175.510 -0.280 0.000 1.018 151 N CA 1.600 54.481 53.050 -0.280 0.000 0.858 151 N CB -0.399 37.946 38.487 -0.237 0.000 0.989 151 N HN 0.509 nan 8.380 nan 0.000 0.426 152 A N 0.406 122.997 122.820 -0.381 0.000 1.930 152 A HA -0.060 4.260 4.320 0.001 0.000 0.215 152 A C 1.825 179.223 177.584 -0.310 0.000 1.176 152 A CA 0.622 52.431 52.037 -0.379 0.000 0.632 152 A CB -0.713 18.052 19.000 -0.392 0.000 0.819 152 A HN 0.247 nan 8.150 nan 0.000 0.445 153 W N 0.716 121.804 121.300 -0.354 0.000 2.335 153 W HA -0.156 4.503 4.660 -0.002 0.000 0.311 153 W C 2.287 178.616 176.519 -0.317 0.000 1.213 153 W CA 1.340 58.471 57.345 -0.358 0.000 1.274 153 W CB -0.953 28.302 29.460 -0.342 0.000 1.148 153 W HN 0.506 nan 8.180 nan 0.000 0.498 154 K N 1.039 121.423 120.400 -0.025 0.000 2.103 154 K HA -0.207 4.113 4.320 0.001 0.000 0.207 154 K C 2.150 178.714 176.600 -0.060 0.000 1.048 154 K CA 2.295 58.552 56.287 -0.049 0.000 0.930 154 K CB -0.461 32.005 32.500 -0.057 0.000 0.716 154 K HN 0.042 nan 8.250 nan 0.000 0.444 155 S N -0.577 115.055 115.700 -0.115 0.000 2.474 155 S HA -0.139 4.332 4.470 0.001 0.000 0.235 155 S C 0.882 175.536 174.600 0.090 0.000 0.997 155 S CA 0.719 58.874 58.200 -0.074 0.000 0.949 155 S CB -0.512 62.594 63.200 -0.155 0.000 0.766 155 S HN 0.577 nan 8.310 nan 0.000 0.517 156 H N 0.235 119.263 119.070 -0.070 0.000 2.488 156 H HA 0.423 4.979 4.556 0.000 0.000 0.294 156 H C 1.374 176.633 175.328 -0.115 0.000 1.088 156 H CA -0.323 55.667 56.048 -0.097 0.000 1.086 156 H CB 0.136 29.823 29.762 -0.124 0.000 1.569 156 H HN 0.543 nan 8.280 nan 0.000 0.548 157 G N 1.559 110.367 108.800 0.013 0.000 2.153 157 G HA2 -0.337 3.624 3.960 0.001 0.000 0.252 157 G HA3 -0.337 3.624 3.960 0.001 0.000 0.252 157 G C 0.210 175.062 174.900 -0.081 0.000 0.994 157 G CA 0.077 45.161 45.100 -0.026 0.000 0.698 157 G HN 0.339 nan 8.290 nan 0.000 0.521 158 M N 1.153 120.645 119.600 -0.179 0.000 2.289 158 M HA 0.322 4.803 4.480 0.001 0.000 0.354 158 M C -0.041 176.139 176.300 -0.201 0.000 1.210 158 M CA -0.195 54.821 55.300 -0.472 0.000 1.174 158 M CB 0.551 32.499 32.600 -1.087 0.000 1.297 158 M HN 0.230 nan 8.290 nan 0.000 0.423 159 N N 2.433 121.173 118.700 0.066 0.000 2.421 159 N HA 0.551 5.291 4.740 0.001 0.000 0.285 159 N C -0.948 174.711 175.510 0.249 0.000 1.027 159 N CA -0.573 52.557 53.050 0.132 0.000 0.918 159 N CB 1.555 40.078 38.487 0.060 0.000 1.152 159 N HN 0.473 nan 8.380 nan 0.000 0.485 160 L N 0.809 122.128 121.223 0.160 0.000 2.466 160 L HA 0.402 4.743 4.340 0.001 0.000 0.257 160 L C 1.467 178.231 176.870 -0.176 0.000 1.189 160 L CA -0.483 54.331 54.840 -0.044 0.000 0.813 160 L CB 0.438 42.402 42.059 -0.159 0.000 1.118 160 L HN 0.548 nan 8.230 nan 0.000 0.471 161 G N -0.617 107.978 108.800 -0.343 0.000 2.634 161 G HA2 0.266 4.227 3.960 0.001 0.000 0.255 161 G HA3 0.266 4.227 3.960 0.001 0.000 0.255 161 G C 0.609 175.266 174.900 -0.405 0.000 1.205 161 G CA 0.064 44.973 45.100 -0.319 0.000 0.884 161 G HN 0.729 nan 8.290 nan 0.000 0.549 162 S N -0.973 114.592 115.700 -0.225 0.000 2.556 162 S HA 0.127 4.598 4.470 0.001 0.000 0.216 162 S C 0.629 175.204 174.600 -0.041 0.000 0.970 162 S CA -0.404 57.749 58.200 -0.078 0.000 0.912 162 S CB 0.079 63.282 63.200 0.005 0.000 0.790 162 S HN 0.504 nan 8.310 nan 0.000 0.504 163 N N 0.668 119.264 118.700 -0.172 0.000 2.446 163 N HA 0.268 5.009 4.740 0.001 0.000 0.265 163 N C -1.979 173.440 175.510 -0.151 0.000 0.975 163 N CA -0.352 52.661 53.050 -0.060 0.000 0.928 163 N CB 1.025 39.475 38.487 -0.061 0.000 1.160 163 N HN 0.275 nan 8.380 nan 0.000 0.495 164 W N 2.768 124.048 121.300 -0.034 0.000 2.351 164 W HA 0.540 5.200 4.660 0.000 0.000 0.311 164 W C 0.626 177.108 176.519 -0.061 0.000 1.168 164 W CA -0.286 57.039 57.345 -0.032 0.000 1.200 164 W CB 1.029 30.480 29.460 -0.015 0.000 1.221 164 W HN 0.460 nan 8.180 nan 0.000 0.519 165 A N 3.376 126.228 122.820 0.054 0.000 3.322 165 A HA 0.663 4.984 4.320 0.001 0.000 0.201 165 A C -0.852 176.704 177.584 -0.048 0.000 1.668 165 A CA -0.416 51.571 52.037 -0.082 0.000 0.861 165 A CB -0.421 18.405 19.000 -0.291 0.000 1.769 165 A HN 0.608 nan 8.150 nan 0.000 0.578 166 Y N -1.026 119.201 120.300 -0.123 0.000 2.299 166 Y HA 0.574 5.124 4.550 0.001 0.000 0.335 166 Y C 0.029 175.910 175.900 -0.031 0.000 1.287 166 Y CA -0.594 57.378 58.100 -0.213 0.000 1.424 166 Y CB 0.436 38.489 38.460 -0.679 0.000 1.326 166 Y HN 0.672 nan 8.280 nan 0.000 0.567 167 Q N 2.453 122.459 119.800 0.344 0.000 2.309 167 Q HA 0.614 4.955 4.340 0.001 0.000 0.254 167 Q C -2.132 174.102 176.000 0.390 0.000 0.938 167 Q CA -0.825 55.150 55.803 0.287 0.000 0.789 167 Q CB 1.922 30.817 28.738 0.263 0.000 1.313 167 Q HN 0.974 nan 8.270 nan 0.000 0.438 168 V N 1.025 121.113 119.914 0.291 0.000 3.078 168 V HA 0.727 4.848 4.120 0.001 0.000 0.311 168 V C -1.014 175.187 176.094 0.178 0.000 1.138 168 V CA -1.179 61.266 62.300 0.241 0.000 1.007 168 V CB 2.086 34.019 31.823 0.183 0.000 1.045 168 V HN 0.900 nan 8.190 nan 0.000 0.432 169 M N 3.776 123.473 119.600 0.163 0.000 2.063 169 M HA 0.817 5.298 4.480 0.001 0.000 0.348 169 M C -0.129 176.263 176.300 0.152 0.000 1.180 169 M CA -0.081 55.282 55.300 0.105 0.000 1.059 169 M CB 0.028 32.672 32.600 0.073 0.000 1.544 169 M HN 1.274 nan 8.290 nan 0.000 0.447 170 A N 3.301 126.179 122.820 0.098 0.000 2.337 170 A HA 0.837 5.157 4.320 0.001 0.000 0.331 170 A C -0.498 177.182 177.584 0.159 0.000 1.137 170 A CA -0.675 51.419 52.037 0.094 0.000 0.807 170 A CB 0.934 19.913 19.000 -0.036 0.000 1.250 170 A HN 0.680 nan 8.150 nan 0.000 0.468 171 T N 1.675 116.371 114.554 0.237 0.000 2.749 171 T HA 0.447 4.798 4.350 0.001 0.000 0.287 171 T C -0.230 174.448 174.700 -0.038 0.000 0.970 171 T CA -0.079 62.176 62.100 0.258 0.000 0.980 171 T CB 0.584 69.739 68.868 0.478 0.000 0.924 171 T HN 0.703 nan 8.240 nan 0.000 0.456 172 E N 2.147 122.233 120.200 -0.189 0.000 2.207 172 E HA 0.687 5.037 4.350 0.001 0.000 0.270 172 E C -0.501 175.522 176.600 -0.962 0.000 0.927 172 E CA -0.900 55.128 56.400 -0.620 0.000 0.799 172 E CB 1.347 30.905 29.700 -0.236 0.000 1.172 172 E HN 0.728 nan 8.360 nan 0.000 0.404 173 G N 1.992 109.864 108.800 -1.546 0.000 2.682 173 G HA2 0.417 4.378 3.960 0.001 0.000 0.300 173 G HA3 0.417 4.378 3.960 0.001 0.000 0.300 173 G C -2.226 172.434 174.900 -0.400 0.000 1.391 173 G CA -0.460 44.045 45.100 -0.991 0.000 0.990 173 G HN 0.378 nan 8.290 nan 0.000 0.501 174 Y N 1.286 121.432 120.300 -0.257 0.000 2.329 174 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 174 Y C 0.574 176.479 175.900 0.008 0.000 0.992 174 Y CA -0.879 57.161 58.100 -0.101 0.000 1.151 174 Y CB 1.260 39.643 38.460 -0.127 0.000 1.150 174 Y HN 0.800 nan 8.280 nan 0.000 0.450 175 Q N 2.976 122.646 119.800 -0.217 0.000 2.443 175 Q HA -0.189 4.152 4.340 0.001 0.000 0.337 175 Q C -0.491 175.504 176.000 -0.009 0.000 1.401 175 Q CA 1.302 56.977 55.803 -0.213 0.000 0.943 175 Q CB -1.405 27.044 28.738 -0.481 0.000 1.177 175 Q HN 0.689 nan 8.270 nan 0.000 0.394 176 S N -2.258 113.551 115.700 0.180 0.000 2.776 176 S HA 0.840 5.311 4.470 0.001 0.000 0.292 176 S C -0.549 174.277 174.600 0.377 0.000 1.187 176 S CA -0.607 57.761 58.200 0.279 0.000 0.834 176 S CB 2.632 66.067 63.200 0.393 0.000 1.199 176 S HN 0.133 nan 8.310 nan 0.000 0.514 177 S N -1.252 114.522 115.700 0.124 0.000 2.667 177 S HA 1.047 5.517 4.470 0.001 0.000 0.292 177 S C 0.097 174.079 174.600 -1.031 0.000 1.126 177 S CA -0.190 57.792 58.200 -0.364 0.000 0.881 177 S CB 1.338 64.394 63.200 -0.240 0.000 1.132 177 S HN 1.800 nan 8.310 nan 0.000 0.492 178 G N 0.281 108.089 108.800 -1.652 0.000 2.350 178 G HA2 0.446 4.407 3.960 0.001 0.000 0.276 178 G HA3 0.446 4.407 3.960 0.001 0.000 0.276 178 G C -1.669 172.323 174.900 -1.514 0.000 1.313 178 G CA -0.513 43.644 45.100 -1.572 0.000 0.903 178 G HN 0.769 nan 8.290 nan 0.000 0.490 179 S N -0.895 114.224 115.700 -0.969 0.000 2.546 179 S HA 0.898 5.368 4.470 0.001 0.000 0.274 179 S C -0.413 174.254 174.600 0.111 0.000 1.121 179 S CA 0.145 58.177 58.200 -0.280 0.000 0.887 179 S CB 1.717 64.814 63.200 -0.172 0.000 1.094 179 S HN 1.888 nan 8.310 nan 0.000 0.474 180 S N 2.126 118.052 115.700 0.377 0.000 2.556 180 S HA 0.716 5.187 4.470 0.001 0.000 0.271 180 S C -1.667 173.094 174.600 0.268 0.000 1.135 180 S CA -0.845 57.612 58.200 0.429 0.000 0.858 180 S CB 1.881 65.508 63.200 0.713 0.000 1.114 180 S HN 0.563 nan 8.310 nan 0.000 0.468 181 N N 0.940 119.755 118.700 0.190 0.000 2.500 181 N HA 0.548 5.288 4.740 0.001 0.000 0.291 181 N C -1.958 173.550 175.510 -0.003 0.000 1.092 181 N CA -0.241 52.842 53.050 0.054 0.000 0.890 181 N CB 2.080 40.612 38.487 0.075 0.000 1.466 181 N HN 0.626 nan 8.380 nan 0.000 0.507 182 V N 1.903 121.661 119.914 -0.259 0.000 2.760 182 V HA 0.546 4.666 4.120 0.001 0.000 0.309 182 V C -0.215 175.799 176.094 -0.133 0.000 1.077 182 V CA -0.598 61.581 62.300 -0.201 0.000 0.910 182 V CB 2.047 33.672 31.823 -0.329 0.000 1.008 182 V HN 0.600 nan 8.190 nan 0.000 0.424 183 T N 3.423 118.079 114.554 0.170 0.000 2.829 183 T HA 0.722 5.073 4.350 0.001 0.000 0.280 183 T C -0.596 174.424 174.700 0.534 0.000 0.999 183 T CA -0.504 61.783 62.100 0.312 0.000 0.983 183 T CB 1.789 70.825 68.868 0.280 0.000 0.968 183 T HN 0.414 nan 8.240 nan 0.000 0.446 184 V N 3.851 124.079 119.914 0.525 0.000 2.588 184 V HA 0.835 4.956 4.120 0.001 0.000 0.304 184 V C -0.849 175.606 176.094 0.602 0.000 1.042 184 V CA -0.947 61.636 62.300 0.472 0.000 0.877 184 V CB 1.293 33.292 31.823 0.295 0.000 0.996 184 V HN 1.072 nan 8.190 nan 0.000 0.425 185 W N 0.000 121.475 121.300 0.291 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.546 57.345 0.336 0.000 1.226 185 W CB 0.000 29.588 29.460 0.214 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535