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 2b45_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 NATITFTNHV 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 0.000 177.874 177.584 0.483 0.000 1.274 1 A CA 0.000 52.188 52.037 0.251 0.000 0.836 1 A CB 0.000 19.095 19.000 0.158 0.000 0.831 2 S N 1.662 117.602 115.700 0.400 0.000 2.596 2 S HA 0.602 5.071 4.470 -0.002 0.000 0.260 2 S C 0.738 175.507 174.600 0.283 0.000 1.336 2 S CA 0.463 58.898 58.200 0.391 0.000 0.993 2 S CB 0.336 63.675 63.200 0.232 0.000 0.923 2 S HN 2.032 nan 8.310 nan 0.000 0.567 3 T N -1.108 113.418 114.554 -0.048 0.000 2.926 3 T HA 0.325 4.674 4.350 -0.002 0.000 0.307 3 T C 0.001 174.576 174.700 -0.208 0.000 1.059 3 T CA 0.056 61.829 62.100 -0.546 0.000 1.122 3 T CB 0.455 69.009 68.868 -0.523 0.000 0.972 3 T HN 0.804 nan 8.240 nan 0.000 0.545 4 D N -0.699 119.586 120.400 -0.191 0.000 2.527 4 D HA 0.146 4.785 4.640 -0.002 0.000 0.224 4 D C -0.544 175.826 176.300 0.116 0.000 1.217 4 D CA -0.455 53.560 54.000 0.025 0.000 0.819 4 D CB -0.106 40.765 40.800 0.118 0.000 1.061 4 D HN 0.581 nan 8.370 nan 0.000 0.515 5 Y N 0.655 120.908 120.300 -0.079 0.000 2.457 5 Y HA 0.458 5.007 4.550 -0.002 0.000 0.343 5 Y C -1.949 173.977 175.900 0.044 0.000 0.994 5 Y CA -1.601 56.493 58.100 -0.011 0.000 1.031 5 Y CB 1.729 40.176 38.460 -0.020 0.000 1.246 5 Y HN 0.125 nan 8.280 nan 0.000 0.449 6 W N 8.477 129.286 121.300 -0.818 0.000 2.600 6 W HA 0.522 5.181 4.660 -0.002 0.000 0.325 6 W C -1.833 174.138 176.519 -0.913 0.000 1.034 6 W CA -0.794 56.159 57.345 -0.653 0.000 1.226 6 W CB 2.048 31.272 29.460 -0.393 0.000 1.379 6 W HN 0.674 nan 8.180 nan 0.000 0.466 7 Q N 5.038 124.096 119.800 -1.237 0.000 2.322 7 Q HA 0.288 4.627 4.340 -0.002 0.000 0.265 7 Q C -1.494 173.764 176.000 -1.238 0.000 0.985 7 Q CA -0.182 55.000 55.803 -1.035 0.000 0.849 7 Q CB 1.364 29.749 28.738 -0.588 0.000 1.274 7 Q HN 0.591 nan 8.270 nan 0.000 0.449 8 N N 4.275 122.490 118.700 -0.807 0.000 2.827 8 N HA 0.210 4.948 4.740 -0.002 0.000 0.240 8 N C -2.172 173.246 175.510 -0.154 0.000 1.352 8 N CA -0.309 52.408 53.050 -0.556 0.000 0.760 8 N CB 0.450 38.563 38.487 -0.623 0.000 1.426 8 N HN 0.611 nan 8.380 nan 0.000 0.561 9 W N 3.985 125.163 121.300 -0.204 0.000 2.532 9 W HA 0.506 5.165 4.660 -0.003 0.000 0.321 9 W C -0.715 175.821 176.519 0.028 0.000 1.037 9 W CA -0.150 57.149 57.345 -0.077 0.000 1.220 9 W CB 1.315 30.738 29.460 -0.061 0.000 1.361 9 W HN 0.264 nan 8.180 nan 0.000 0.468 10 T N 2.847 116.929 114.554 -0.785 0.000 2.906 10 T HA 0.808 5.157 4.350 -0.002 0.000 0.295 10 T C -1.606 172.487 174.700 -1.011 0.000 1.075 10 T CA -0.666 61.007 62.100 -0.713 0.000 1.005 10 T CB 2.174 70.856 68.868 -0.311 0.000 1.136 10 T HN 0.597 nan 8.240 nan 0.000 0.498 11 F N -0.429 119.055 119.950 -0.777 0.000 2.672 11 F HA 0.586 5.111 4.527 -0.003 0.000 0.311 11 F C 0.554 176.258 175.800 -0.159 0.000 1.113 11 F CA 0.514 58.221 58.000 -0.488 0.000 0.996 11 F CB 1.240 39.944 39.000 -0.493 0.000 1.286 11 F HN 1.240 nan 8.300 nan 0.000 0.441 12 G N 2.125 110.370 108.800 -0.925 0.000 2.176 12 G HA2 0.373 4.332 3.960 -0.002 0.000 0.232 12 G HA3 0.373 4.332 3.960 -0.002 0.000 0.232 12 G C 0.846 175.561 174.900 -0.309 0.000 0.986 12 G CA 0.387 45.022 45.100 -0.775 0.000 0.643 12 G HN 2.465 nan 8.290 nan 0.000 0.522 13 G N -1.875 106.795 108.800 -0.217 0.000 2.343 13 G HA2 0.577 4.536 3.960 -0.002 0.000 0.465 13 G HA3 0.577 4.536 3.960 -0.002 0.000 0.465 13 G C 1.032 175.900 174.900 -0.053 0.000 1.282 13 G CA 1.064 46.094 45.100 -0.117 0.000 0.996 13 G HN 2.535 nan 8.290 nan 0.000 0.521 14 G N -1.358 107.422 108.800 -0.034 0.000 2.645 14 G HA2 0.150 4.109 3.960 -0.002 0.000 0.246 14 G HA3 0.150 4.109 3.960 -0.002 0.000 0.246 14 G C -0.070 174.818 174.900 -0.021 0.000 1.322 14 G CA 0.269 45.367 45.100 -0.005 0.000 0.898 14 G HN 1.644 nan 8.290 nan 0.000 0.573 15 I N -0.351 120.217 120.570 -0.003 0.000 2.465 15 I HA 0.527 4.696 4.170 -0.002 0.000 0.291 15 I C -0.170 175.923 176.117 -0.039 0.000 1.014 15 I CA -0.995 60.291 61.300 -0.024 0.000 1.093 15 I CB 2.173 40.166 38.000 -0.011 0.000 1.267 15 I HN 0.367 nan 8.210 nan 0.000 0.431 16 V N 5.329 125.177 119.914 -0.110 0.000 2.357 16 V HA 0.312 4.431 4.120 -0.002 0.000 0.281 16 V C -0.474 175.558 176.094 -0.103 0.000 1.015 16 V CA -0.753 61.419 62.300 -0.212 0.000 0.827 16 V CB 1.341 32.870 31.823 -0.490 0.000 1.018 16 V HN 0.619 nan 8.190 nan 0.000 0.432 17 N N 4.286 122.974 118.700 -0.020 0.000 2.558 17 N HA 0.563 5.302 4.740 -0.002 0.000 0.233 17 N C -0.064 175.500 175.510 0.090 0.000 1.038 17 N CA 0.051 53.120 53.050 0.032 0.000 0.934 17 N CB 1.960 40.471 38.487 0.040 0.000 1.175 17 N HN 0.801 nan 8.380 nan 0.000 0.512 18 A N 1.989 124.879 122.820 0.118 0.000 2.304 18 A HA 0.621 4.940 4.320 -0.002 0.000 0.323 18 A C -0.219 177.537 177.584 0.287 0.000 1.195 18 A CA -0.585 51.603 52.037 0.252 0.000 0.826 18 A CB 0.954 20.111 19.000 0.261 0.000 1.184 18 A HN 0.306 nan 8.150 nan 0.000 0.496 19 V N 3.272 123.357 119.914 0.286 0.000 2.409 19 V HA 0.263 4.382 4.120 -0.002 0.000 0.291 19 V C -0.104 175.965 176.094 -0.041 0.000 1.020 19 V CA -0.922 61.442 62.300 0.107 0.000 0.848 19 V CB 1.633 33.502 31.823 0.077 0.000 0.990 19 V HN 0.896 nan 8.190 nan 0.000 0.430 20 N N 4.004 122.430 118.700 -0.456 0.000 2.439 20 N HA 0.292 5.030 4.740 -0.002 0.000 0.243 20 N C 0.304 175.594 175.510 -0.368 0.000 1.088 20 N CA 0.255 52.781 53.050 -0.874 0.000 0.940 20 N CB 1.356 38.987 38.487 -1.427 0.000 1.180 20 N HN 0.818 nan 8.380 nan 0.000 0.505 21 G N 1.456 110.156 108.800 -0.167 0.000 2.510 21 G HA2 0.250 4.209 3.960 -0.002 0.000 0.280 21 G HA3 0.250 4.209 3.960 -0.002 0.000 0.280 21 G C -0.535 174.322 174.900 -0.071 0.000 1.386 21 G CA -0.480 44.578 45.100 -0.071 0.000 1.047 21 G HN 0.514 nan 8.290 nan 0.000 0.527 22 S N -0.515 115.162 115.700 -0.037 0.000 2.565 22 S HA 0.511 4.979 4.470 -0.002 0.000 0.276 22 S C 1.070 175.662 174.600 -0.012 0.000 1.326 22 S CA 0.377 58.557 58.200 -0.033 0.000 1.045 22 S CB 0.710 63.894 63.200 -0.027 0.000 0.918 22 S HN 1.803 nan 8.310 nan 0.000 0.505 23 G N 2.747 111.540 108.800 -0.013 0.000 2.574 23 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.286 23 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.286 23 G C 0.773 175.700 174.900 0.044 0.000 1.212 23 G CA -0.056 45.050 45.100 0.010 0.000 0.979 23 G HN 1.310 nan 8.290 nan 0.000 0.557 24 G N 0.744 109.602 108.800 0.096 0.000 3.124 24 G HA2 0.255 4.213 3.960 -0.002 0.000 0.212 24 G HA3 0.255 4.213 3.960 -0.002 0.000 0.212 24 G C 0.594 175.630 174.900 0.226 0.000 1.181 24 G CA 0.860 46.063 45.100 0.173 0.000 0.803 24 G HN 0.778 nan 8.290 nan 0.000 0.529 25 N N 0.118 118.909 118.700 0.152 0.000 2.518 25 N HA 0.396 5.135 4.740 -0.002 0.000 0.283 25 N C -1.060 174.582 175.510 0.220 0.000 1.119 25 N CA -0.371 52.765 53.050 0.143 0.000 0.983 25 N CB 1.010 39.536 38.487 0.065 0.000 1.139 25 N HN 0.245 nan 8.380 nan 0.000 0.465 26 Y N -0.523 119.861 120.300 0.141 0.000 2.625 26 Y HA 0.539 5.087 4.550 -0.003 0.000 0.338 26 Y C -1.254 174.768 175.900 0.202 0.000 1.123 26 Y CA -1.135 57.064 58.100 0.165 0.000 1.046 26 Y CB 0.733 39.401 38.460 0.346 0.000 1.299 26 Y HN 0.395 nan 8.280 nan 0.000 0.464 27 S N 0.874 116.784 115.700 0.350 0.000 2.570 27 S HA 0.901 5.370 4.470 -0.002 0.000 0.286 27 S C -1.688 173.157 174.600 0.409 0.000 1.099 27 S CA -0.715 57.646 58.200 0.269 0.000 0.913 27 S CB 1.742 65.042 63.200 0.167 0.000 1.085 27 S HN 0.953 nan 8.310 nan 0.000 0.480 28 V N 1.732 121.890 119.914 0.406 0.000 2.709 28 V HA 0.603 4.722 4.120 -0.002 0.000 0.308 28 V C -1.126 175.221 176.094 0.421 0.000 1.062 28 V CA -0.847 61.708 62.300 0.425 0.000 0.901 28 V CB 1.578 33.705 31.823 0.506 0.000 1.003 28 V HN 0.982 nan 8.190 nan 0.000 0.425 29 N N 3.353 122.236 118.700 0.304 0.000 2.352 29 N HA 0.778 5.517 4.740 -0.002 0.000 0.291 29 N C -1.357 174.284 175.510 0.219 0.000 1.040 29 N CA -0.629 52.531 53.050 0.184 0.000 0.864 29 N CB 1.967 40.489 38.487 0.058 0.000 1.440 29 N HN 0.860 nan 8.380 nan 0.000 0.483 30 W N 0.915 122.173 121.300 -0.070 0.000 3.107 30 W HA 0.790 5.448 4.660 -0.004 0.000 0.331 30 W C -1.328 175.162 176.519 -0.048 0.000 1.204 30 W CA -1.074 56.199 57.345 -0.120 0.000 1.184 30 W CB 0.913 30.229 29.460 -0.240 0.000 1.421 30 W HN 0.442 nan 8.180 nan 0.000 0.544 31 S N 0.961 116.737 115.700 0.126 0.000 2.546 31 S HA 0.408 4.877 4.470 -0.002 0.000 0.272 31 S C -0.679 173.978 174.600 0.096 0.000 1.140 31 S CA -0.940 57.285 58.200 0.041 0.000 0.920 31 S CB 1.067 64.249 63.200 -0.030 0.000 1.083 31 S HN 0.908 nan 8.310 nan 0.000 0.476 32 N N 0.638 119.392 118.700 0.090 0.000 2.727 32 N HA -0.202 4.537 4.740 -0.002 0.000 0.249 32 N C 0.208 175.776 175.510 0.095 0.000 1.048 32 N CA 1.001 54.092 53.050 0.068 0.000 0.714 32 N CB -1.543 36.956 38.487 0.020 0.000 0.959 32 N HN 1.020 nan 8.380 nan 0.000 0.544 33 T N -3.866 110.804 114.554 0.193 0.000 2.788 33 T HA 0.551 4.900 4.350 -0.002 0.000 0.287 33 T C 1.429 176.221 174.700 0.154 0.000 1.007 33 T CA -0.338 61.881 62.100 0.198 0.000 1.005 33 T CB 1.572 70.660 68.868 0.366 0.000 1.012 33 T HN 0.221 nan 8.240 nan 0.000 0.530 34 G N 0.817 109.704 108.800 0.146 0.000 3.224 34 G HA2 0.279 4.237 3.960 -0.002 0.000 0.161 34 G HA3 0.279 4.237 3.960 -0.002 0.000 0.161 34 G C -0.026 175.122 174.900 0.414 0.000 1.872 34 G CA -0.673 44.560 45.100 0.221 0.000 1.012 34 G HN 0.816 nan 8.290 nan 0.000 0.504 35 N N -0.061 118.893 118.700 0.422 0.000 2.405 35 N HA 0.568 5.307 4.740 -0.002 0.000 0.299 35 N C -1.391 174.307 175.510 0.314 0.000 1.075 35 N CA -0.176 53.091 53.050 0.361 0.000 0.884 35 N CB 2.237 40.937 38.487 0.355 0.000 1.194 35 N HN 0.454 nan 8.380 nan 0.000 0.491 36 F N -1.630 118.398 119.950 0.129 0.000 2.654 36 F HA 0.674 5.200 4.527 -0.001 0.000 0.308 36 F C -1.764 174.080 175.800 0.074 0.000 1.108 36 F CA -0.945 57.109 58.000 0.090 0.000 0.957 36 F CB 0.939 39.874 39.000 -0.109 0.000 1.309 36 F HN 0.068 nan 8.300 nan 0.000 0.446 37 V N 3.006 123.079 119.914 0.264 0.000 2.623 37 V HA 0.708 4.827 4.120 -0.002 0.000 0.304 37 V C -1.076 175.036 176.094 0.029 0.000 1.054 37 V CA -0.745 61.537 62.300 -0.030 0.000 0.882 37 V CB 1.588 33.253 31.823 -0.263 0.000 1.002 37 V HN 0.843 nan 8.190 nan 0.000 0.424 38 V N 3.304 123.202 119.914 -0.027 0.000 2.656 38 V HA 1.040 5.159 4.120 -0.002 0.000 0.307 38 V C 0.412 176.236 176.094 -0.451 0.000 1.051 38 V CA 0.209 62.337 62.300 -0.287 0.000 0.893 38 V CB 1.707 33.462 31.823 -0.115 0.000 0.999 38 V HN 1.153 nan 8.190 nan 0.000 0.426 39 G N 3.629 111.948 108.800 -0.801 0.000 2.441 39 G HA2 0.533 4.492 3.960 -0.002 0.000 0.294 39 G HA3 0.533 4.492 3.960 -0.002 0.000 0.294 39 G C -1.955 172.606 174.900 -0.564 0.000 1.393 39 G CA -0.761 43.827 45.100 -0.854 0.000 0.796 39 G HN 0.508 nan 8.290 nan 0.000 0.494 40 K N -0.719 119.549 120.400 -0.220 0.000 2.318 40 K HA 0.787 5.105 4.320 -0.002 0.000 0.249 40 K C 0.127 176.674 176.600 -0.088 0.000 0.942 40 K CA -0.108 56.173 56.287 -0.011 0.000 0.808 40 K CB 2.349 34.942 32.500 0.156 0.000 1.189 40 K HN 1.104 nan 8.250 nan 0.000 0.428 41 G N 1.079 109.746 108.800 -0.222 0.000 2.586 41 G HA2 0.224 4.183 3.960 -0.002 0.000 0.105 41 G HA3 0.224 4.183 3.960 -0.002 0.000 0.105 41 G C -1.832 172.715 174.900 -0.588 0.000 1.129 41 G CA -0.668 44.102 45.100 -0.550 0.000 1.127 41 G HN 0.457 nan 8.290 nan 0.000 0.532 42 W N 0.817 122.226 121.300 0.182 0.000 2.785 42 W HA 0.452 5.111 4.660 -0.003 0.000 0.333 42 W C 0.822 177.350 176.519 0.015 0.000 1.062 42 W CA -0.231 57.190 57.345 0.125 0.000 1.233 42 W CB 1.798 31.302 29.460 0.074 0.000 1.413 42 W HN 0.536 nan 8.180 nan 0.000 0.489 43 T N 1.270 115.925 114.554 0.168 0.000 2.720 43 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 43 T C 0.765 175.487 174.700 0.038 0.000 1.037 43 T CA 1.548 63.623 62.100 -0.042 0.000 1.144 43 T CB -0.051 68.864 68.868 0.079 0.000 0.864 43 T HN 0.204 nan 8.240 nan 0.000 0.444 44 T N 1.935 116.573 114.554 0.139 0.000 2.788 44 T HA 0.552 4.901 4.350 -0.002 0.000 0.296 44 T C 0.471 175.242 174.700 0.118 0.000 1.009 44 T CA -0.722 61.455 62.100 0.129 0.000 0.949 44 T CB 1.415 70.339 68.868 0.094 0.000 0.946 44 T HN 0.294 nan 8.240 nan 0.000 0.453 45 G N 1.739 110.645 108.800 0.177 0.000 2.594 45 G HA2 0.452 4.411 3.960 -0.002 0.000 0.243 45 G HA3 0.452 4.411 3.960 -0.002 0.000 0.243 45 G C -0.326 174.330 174.900 -0.406 0.000 1.229 45 G CA -0.353 44.805 45.100 0.097 0.000 0.843 45 G HN 0.679 nan 8.290 nan 0.000 0.578 46 S N 0.666 115.979 115.700 -0.645 0.000 2.541 46 S HA 0.638 5.106 4.470 -0.002 0.000 0.280 46 S C -1.879 172.172 174.600 -0.915 0.000 1.112 46 S CA -1.371 56.217 58.200 -1.020 0.000 0.925 46 S CB 2.532 65.405 63.200 -0.544 0.000 1.067 46 S HN 0.327 nan 8.310 nan 0.000 0.479 47 P HA 0.143 nan 4.420 nan 0.000 0.237 47 P C 0.303 177.189 177.300 -0.691 0.000 1.178 47 P CA 0.486 63.080 63.100 -0.844 0.000 0.766 47 P CB -0.161 31.000 31.700 -0.897 0.000 0.876 48 F N -0.511 119.282 119.950 -0.262 0.000 2.678 48 F HA 0.319 4.845 4.527 -0.002 0.000 0.305 48 F C 1.413 177.106 175.800 -0.178 0.000 1.090 48 F CA -1.042 56.837 58.000 -0.203 0.000 1.272 48 F CB -0.481 38.400 39.000 -0.199 0.000 1.060 48 F HN -0.224 nan 8.300 nan 0.000 0.576 49 R N 0.698 121.152 120.500 -0.078 0.000 2.438 49 R HA 0.296 4.635 4.340 -0.002 0.000 0.287 49 R C -0.490 175.751 176.300 -0.099 0.000 1.077 49 R CA 0.179 56.171 56.100 -0.180 0.000 1.034 49 R CB 0.499 30.557 30.300 -0.403 0.000 0.993 49 R HN -0.066 nan 8.270 nan 0.000 0.459 50 T N 6.276 120.758 114.554 -0.120 0.000 2.738 50 T HA 0.309 4.658 4.350 -0.002 0.000 0.298 50 T C -0.186 174.436 174.700 -0.129 0.000 0.962 50 T CA -0.401 61.653 62.100 -0.076 0.000 0.972 50 T CB 0.273 69.111 68.868 -0.050 0.000 0.928 50 T HN 0.384 nan 8.240 nan 0.000 0.474 51 I N 4.910 125.431 120.570 -0.080 0.000 2.371 51 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 51 I C 0.664 176.744 176.117 -0.062 0.000 1.028 51 I CA -0.166 61.128 61.300 -0.010 0.000 1.345 51 I CB 0.494 38.550 38.000 0.095 0.000 1.407 51 I HN 0.479 nan 8.210 nan 0.000 0.501 52 N N 7.056 125.590 118.700 -0.277 0.000 2.430 52 N HA 0.518 5.257 4.740 -0.002 0.000 0.292 52 N C -1.055 174.023 175.510 -0.721 0.000 1.051 52 N CA -0.476 52.102 53.050 -0.785 0.000 0.917 52 N CB 2.180 39.623 38.487 -1.739 0.000 1.164 52 N HN 0.579 nan 8.380 nan 0.000 0.484 53 Y N -1.020 118.904 120.300 -0.627 0.000 2.638 53 Y HA 0.483 5.030 4.550 -0.004 0.000 0.335 53 Y C -1.691 174.253 175.900 0.073 0.000 1.155 53 Y CA -1.252 56.731 58.100 -0.195 0.000 1.046 53 Y CB 1.432 39.896 38.460 0.006 0.000 1.303 53 Y HN 0.478 nan 8.280 nan 0.000 0.460 54 N N 1.085 120.021 118.700 0.392 0.000 2.533 54 N HA 0.647 5.386 4.740 -0.002 0.000 0.289 54 N C -1.706 174.009 175.510 0.342 0.000 1.103 54 N CA -0.534 52.674 53.050 0.263 0.000 0.877 54 N CB 1.584 40.255 38.487 0.307 0.000 1.419 54 N HN 1.044 nan 8.380 nan 0.000 0.517 55 A N 2.602 125.639 122.820 0.362 0.000 2.527 55 A HA 0.381 4.700 4.320 -0.002 0.000 0.313 55 A C 1.340 179.062 177.584 0.230 0.000 1.410 55 A CA -0.212 52.005 52.037 0.300 0.000 1.060 55 A CB -0.165 19.032 19.000 0.329 0.000 1.137 55 A HN 0.878 nan 8.150 nan 0.000 0.542 56 G N 1.356 110.264 108.800 0.179 0.000 2.422 56 G HA2 0.150 4.108 3.960 -0.002 0.000 0.218 56 G HA3 0.150 4.108 3.960 -0.002 0.000 0.218 56 G C 0.445 175.437 174.900 0.153 0.000 1.140 56 G CA 1.103 46.288 45.100 0.142 0.000 0.775 56 G HN 0.647 nan 8.290 nan 0.000 0.545 57 V N -0.023 120.005 119.914 0.191 0.000 2.483 57 V HA 0.431 4.549 4.120 -0.002 0.000 0.297 57 V C -1.329 174.987 176.094 0.370 0.000 1.027 57 V CA -0.992 61.431 62.300 0.206 0.000 0.855 57 V CB 2.031 33.938 31.823 0.140 0.000 0.995 57 V HN 0.359 nan 8.190 nan 0.000 0.424 58 W N 6.232 127.602 121.300 0.117 0.000 2.466 58 W HA 0.698 5.355 4.660 -0.005 0.000 0.303 58 W C -0.545 176.045 176.519 0.118 0.000 0.999 58 W CA -0.748 56.687 57.345 0.151 0.000 1.437 58 W CB 1.691 31.242 29.460 0.152 0.000 1.274 58 W HN 0.620 nan 8.180 nan 0.000 0.417 59 A N 7.836 130.370 122.820 -0.477 0.000 3.308 59 A HA 0.342 4.661 4.320 -0.002 0.000 0.275 59 A C -2.673 174.570 177.584 -0.568 0.000 0.950 59 A CA -1.033 50.742 52.037 -0.436 0.000 0.987 59 A CB 0.222 19.085 19.000 -0.228 0.000 1.146 59 A HN 0.279 nan 8.150 nan 0.000 0.488 60 P HA 0.145 nan 4.420 nan 0.000 0.275 60 P C -0.786 176.362 177.300 -0.253 0.000 1.227 60 P CA -0.097 62.763 63.100 -0.400 0.000 0.781 60 P CB 1.000 32.534 31.700 -0.277 0.000 0.906 61 N N 1.442 120.021 118.700 -0.201 0.000 2.776 61 N HA 0.444 5.182 4.740 -0.002 0.000 0.245 61 N C 0.277 175.779 175.510 -0.013 0.000 1.121 61 N CA 0.242 53.218 53.050 -0.125 0.000 0.852 61 N CB -0.047 38.328 38.487 -0.187 0.000 1.142 61 N HN 0.798 nan 8.380 nan 0.000 0.514 62 G N 2.209 111.040 108.800 0.052 0.000 2.418 62 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.206 62 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.206 62 G C -0.951 174.064 174.900 0.193 0.000 1.202 62 G CA -0.790 44.376 45.100 0.110 0.000 1.061 62 G HN 0.613 nan 8.290 nan 0.000 0.563 63 N N 1.775 120.591 118.700 0.193 0.000 2.437 63 N HA 0.580 5.319 4.740 -0.002 0.000 0.243 63 N C 0.173 175.786 175.510 0.171 0.000 1.041 63 N CA 0.883 54.059 53.050 0.211 0.000 0.940 63 N CB 0.509 39.059 38.487 0.104 0.000 1.133 63 N HN 1.349 nan 8.380 nan 0.000 0.506 64 G N 1.905 110.864 108.800 0.266 0.000 2.659 64 G HA2 0.547 4.505 3.960 -0.002 0.000 0.296 64 G HA3 0.547 4.505 3.960 -0.002 0.000 0.296 64 G C -1.874 173.354 174.900 0.546 0.000 1.369 64 G CA -0.373 44.862 45.100 0.225 0.000 0.937 64 G HN 0.314 nan 8.290 nan 0.000 0.485 65 Y N -0.223 120.415 120.300 0.563 0.000 2.429 65 Y HA 0.619 5.168 4.550 -0.002 0.000 0.342 65 Y C -0.279 175.724 175.900 0.172 0.000 1.004 65 Y CA -1.760 56.619 58.100 0.464 0.000 1.075 65 Y CB 2.259 40.930 38.460 0.353 0.000 1.214 65 Y HN 0.441 nan 8.280 nan 0.000 0.455 66 L N 2.980 124.151 121.223 -0.085 0.000 2.277 66 L HA 0.736 5.075 4.340 -0.002 0.000 0.284 66 L C -0.400 176.400 176.870 -0.118 0.000 1.028 66 L CA 0.147 54.706 54.840 -0.468 0.000 0.835 66 L CB 0.794 42.111 42.059 -1.238 0.000 1.215 66 L HN 0.721 nan 8.230 nan 0.000 0.425 67 T N 4.554 119.094 114.554 -0.023 0.000 3.012 67 T HA 0.374 4.723 4.350 -0.002 0.000 0.330 67 T C -1.218 173.504 174.700 0.036 0.000 1.321 67 T CA -0.581 61.580 62.100 0.101 0.000 1.067 67 T CB 0.849 69.920 68.868 0.338 0.000 1.235 67 T HN 0.559 nan 8.240 nan 0.000 0.479 68 L N 4.891 126.127 121.223 0.022 0.000 2.490 68 L HA 0.543 4.882 4.340 -0.002 0.000 0.274 68 L C -1.189 175.657 176.870 -0.040 0.000 1.201 68 L CA 0.378 55.209 54.840 -0.014 0.000 0.869 68 L CB 0.083 42.105 42.059 -0.061 0.000 1.123 68 L HN 0.731 nan 8.230 nan 0.000 0.484 69 Y N 4.139 124.255 120.300 -0.307 0.000 2.433 69 Y HA 0.723 5.271 4.550 -0.003 0.000 0.337 69 Y C -0.206 175.295 175.900 -0.665 0.000 1.026 69 Y CA -0.121 57.609 58.100 -0.616 0.000 1.037 69 Y CB 1.793 39.968 38.460 -0.475 0.000 1.245 69 Y HN 0.748 nan 8.280 nan 0.000 0.443 70 G N 2.554 110.212 108.800 -1.905 0.000 2.506 70 G HA2 0.456 4.415 3.960 -0.002 0.000 0.292 70 G HA3 0.456 4.415 3.960 -0.002 0.000 0.292 70 G C -2.571 171.146 174.900 -1.971 0.000 1.425 70 G CA -0.877 43.235 45.100 -1.647 0.000 0.788 70 G HN 0.523 nan 8.290 nan 0.000 0.490 71 W N -0.093 120.540 121.300 -1.111 0.000 2.936 71 W HA 0.666 5.327 4.660 0.000 0.000 0.338 71 W C 0.268 176.502 176.519 -0.475 0.000 1.121 71 W CA -0.468 56.392 57.345 -0.809 0.000 1.209 71 W CB 2.450 31.368 29.460 -0.903 0.000 1.420 71 W HN 0.735 nan 8.180 nan 0.000 0.516 72 T N -0.847 113.567 114.554 -0.234 0.000 2.932 72 T HA 0.778 5.127 4.350 -0.002 0.000 0.289 72 T C -0.282 174.259 174.700 -0.264 0.000 1.039 72 T CA -1.089 60.772 62.100 -0.398 0.000 1.024 72 T CB 1.935 70.397 68.868 -0.677 0.000 1.090 72 T HN 0.428 nan 8.240 nan 0.000 0.496 73 R N 0.195 120.535 120.500 -0.267 0.000 2.782 73 R HA 0.674 5.012 4.340 -0.002 0.000 0.258 73 R C -0.281 175.900 176.300 -0.197 0.000 1.055 73 R CA -0.947 55.031 56.100 -0.204 0.000 1.065 73 R CB 1.339 31.534 30.300 -0.175 0.000 1.172 73 R HN 0.887 nan 8.270 nan 0.000 0.510 74 S N 0.360 115.976 115.700 -0.140 0.000 3.884 74 S HA -0.075 4.394 4.470 -0.002 0.000 0.374 74 S C -2.199 172.333 174.600 -0.113 0.000 0.971 74 S CA 0.227 58.361 58.200 -0.109 0.000 1.152 74 S CB -1.399 61.744 63.200 -0.095 0.000 0.877 74 S HN 0.552 nan 8.310 nan 0.000 0.491 75 P HA 0.588 nan 4.420 nan 0.000 0.287 75 P C -0.203 177.020 177.300 -0.129 0.000 1.296 75 P CA -1.000 62.041 63.100 -0.098 0.000 0.811 75 P CB 0.643 32.303 31.700 -0.066 0.000 1.211 76 L N 0.931 122.101 121.223 -0.089 0.000 2.456 76 L HA 0.204 4.542 4.340 -0.002 0.000 0.277 76 L C -0.502 176.330 176.870 -0.062 0.000 1.124 76 L CA 0.548 55.346 54.840 -0.069 0.000 0.880 76 L CB -1.177 40.864 42.059 -0.030 0.000 1.192 76 L HN 0.114 nan 8.230 nan 0.000 0.463 77 I N 4.823 125.295 120.570 -0.163 0.000 2.533 77 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 77 I C -0.162 175.617 176.117 -0.563 0.000 1.056 77 I CA -0.506 60.572 61.300 -0.369 0.000 1.057 77 I CB 1.801 39.444 38.000 -0.596 0.000 1.240 77 I HN 0.582 nan 8.210 nan 0.000 0.423 78 E N 6.503 126.193 120.200 -0.850 0.000 2.174 78 E HA 0.440 4.788 4.350 -0.002 0.000 0.282 78 E C -1.675 174.323 176.600 -1.005 0.000 0.992 78 E CA -0.442 55.026 56.400 -1.553 0.000 0.803 78 E CB 1.232 29.954 29.700 -1.629 0.000 1.090 78 E HN 0.475 nan 8.360 nan 0.000 0.396 79 Y N 2.212 121.884 120.300 -1.046 0.000 2.536 79 Y HA 0.626 5.174 4.550 -0.003 0.000 0.347 79 Y C -1.776 173.744 175.900 -0.634 0.000 1.000 79 Y CA -1.187 56.531 58.100 -0.637 0.000 1.051 79 Y CB 0.973 39.316 38.460 -0.194 0.000 1.259 79 Y HN 0.331 nan 8.280 nan 0.000 0.468 80 Y N 0.917 121.119 120.300 -0.163 0.000 2.492 80 Y HA 0.642 5.192 4.550 0.000 0.000 0.346 80 Y C -1.166 174.879 175.900 0.241 0.000 0.997 80 Y CA -1.349 56.697 58.100 -0.090 0.000 1.025 80 Y CB 2.710 40.908 38.460 -0.437 0.000 1.263 80 Y HN 0.587 nan 8.280 nan 0.000 0.454 81 V N 4.332 124.440 119.914 0.323 0.000 2.340 81 V HA 0.308 4.427 4.120 -0.002 0.000 0.277 81 V C -0.800 175.475 176.094 0.301 0.000 1.017 81 V CA -0.849 61.573 62.300 0.203 0.000 0.820 81 V CB 1.099 32.806 31.823 -0.194 0.000 1.028 81 V HN 0.533 nan 8.190 nan 0.000 0.436 82 V N 3.938 124.118 119.914 0.442 0.000 2.408 82 V HA 0.299 4.418 4.120 -0.002 0.000 0.267 82 V C 0.670 177.060 176.094 0.494 0.000 1.047 82 V CA 0.004 62.555 62.300 0.418 0.000 0.937 82 V CB 1.363 33.393 31.823 0.345 0.000 0.999 82 V HN 0.768 nan 8.190 nan 0.000 0.472 83 D N 1.769 122.389 120.400 0.366 0.000 2.324 83 D HA 0.150 4.789 4.640 -0.002 0.000 0.212 83 D C 0.864 177.289 176.300 0.209 0.000 0.984 83 D CA 0.825 55.019 54.000 0.322 0.000 0.885 83 D CB 0.912 41.877 40.800 0.274 0.000 0.996 83 D HN 0.549 nan 8.370 nan 0.000 0.505 84 S N -1.549 114.234 115.700 0.139 0.000 2.638 84 S HA 0.656 5.124 4.470 -0.002 0.000 0.274 84 S C -1.898 172.960 174.600 0.430 0.000 1.157 84 S CA -0.902 57.297 58.200 -0.002 0.000 0.826 84 S CB 0.839 63.853 63.200 -0.309 0.000 1.139 84 S HN 0.196 nan 8.310 nan 0.000 0.474 85 W N -0.051 121.553 121.300 0.507 0.000 2.962 85 W HA 0.820 5.473 4.660 -0.012 0.000 0.405 85 W C 0.151 177.078 176.519 0.680 0.000 1.121 85 W CA -0.343 57.419 57.345 0.696 0.000 1.164 85 W CB 0.000 29.776 29.460 0.526 0.000 1.489 85 W HN 0.792 nan 8.180 nan 0.000 0.599 86 G N -0.158 109.079 108.800 0.728 0.000 2.754 86 G HA2 0.289 4.248 3.960 -0.002 0.000 0.210 86 G HA3 0.289 4.248 3.960 -0.002 0.000 0.210 86 G C 0.808 175.979 174.900 0.451 0.000 2.092 86 G CA 0.614 45.952 45.100 0.396 0.000 0.766 86 G HN 0.868 nan 8.290 nan 0.000 0.745 87 T N -3.228 111.569 114.554 0.405 0.000 3.065 87 T HA 0.237 4.585 4.350 -0.002 0.000 0.252 87 T C 0.021 174.979 174.700 0.430 0.000 1.099 87 T CA 0.258 62.567 62.100 0.348 0.000 1.063 87 T CB -0.076 68.928 68.868 0.227 0.000 0.948 87 T HN 0.199 nan 8.240 nan 0.000 0.506 88 Y N 1.728 122.242 120.300 0.357 0.000 2.326 88 Y HA 0.559 5.111 4.550 0.004 0.000 0.329 88 Y C -0.307 175.625 175.900 0.054 0.000 0.973 88 Y CA -1.830 56.391 58.100 0.202 0.000 1.162 88 Y CB 1.327 39.897 38.460 0.183 0.000 1.147 88 Y HN -0.011 nan 8.280 nan 0.000 0.456 89 R N 8.295 128.369 120.500 -0.710 0.000 2.202 89 R HA 0.419 4.758 4.340 -0.002 0.000 0.334 89 R C -2.678 172.906 176.300 -1.193 0.000 1.036 89 R CA -1.831 53.499 56.100 -1.283 0.000 0.878 89 R CB 0.640 30.182 30.300 -1.263 0.000 1.067 89 R HN 0.433 nan 8.270 nan 0.000 0.457 90 P HA 0.123 nan 4.420 nan 0.000 0.275 90 P C -0.882 175.735 177.300 -1.138 0.000 1.227 90 P CA -0.114 62.364 63.100 -1.037 0.000 0.781 90 P CB 1.676 32.702 31.700 -1.124 0.000 0.906 91 T N -0.906 112.928 114.554 -1.200 0.000 2.696 91 T HA 0.831 5.179 4.350 -0.002 0.000 0.291 91 T C -0.074 173.845 174.700 -1.303 0.000 1.095 91 T CA -0.310 60.855 62.100 -1.559 0.000 1.026 91 T CB 1.610 69.680 68.868 -1.330 0.000 1.390 91 T HN 0.553 nan 8.240 nan 0.000 0.513 92 G N -0.245 107.829 108.800 -1.210 0.000 2.791 92 G HA2 0.513 4.472 3.960 -0.002 0.000 0.158 92 G HA3 0.513 4.472 3.960 -0.002 0.000 0.158 92 G C -1.084 173.733 174.900 -0.139 0.000 1.193 92 G CA -0.413 44.404 45.100 -0.473 0.000 1.032 92 G HN 0.878 nan 8.290 nan 0.000 0.557 93 T N 1.350 115.942 114.554 0.064 0.000 2.737 93 T HA 0.334 4.683 4.350 -0.002 0.000 0.296 93 T C -0.573 174.291 174.700 0.274 0.000 0.922 93 T CA 0.104 62.288 62.100 0.140 0.000 1.079 93 T CB 0.474 69.384 68.868 0.070 0.000 0.892 93 T HN 0.364 nan 8.240 nan 0.000 0.514 94 Y N 4.049 124.471 120.300 0.204 0.000 2.620 94 Y HA 0.100 4.659 4.550 0.015 0.000 0.330 94 Y C 1.142 176.991 175.900 -0.085 0.000 1.186 94 Y CA 0.165 58.309 58.100 0.073 0.000 1.467 94 Y CB 0.556 39.049 38.460 0.056 0.000 1.262 94 Y HN 0.451 nan 8.280 nan 0.000 0.550 95 K N 3.829 123.690 120.400 -0.899 0.000 2.367 95 K HA 0.434 4.753 4.320 -0.002 0.000 0.198 95 K C 0.548 176.401 176.600 -1.245 0.000 1.132 95 K CA 0.779 56.555 56.287 -0.850 0.000 0.941 95 K CB 0.751 32.890 32.500 -0.601 0.000 1.052 95 K HN 0.881 nan 8.250 nan 0.000 0.507 96 G N 0.429 108.346 108.800 -1.472 0.000 2.323 96 G HA2 0.222 4.180 3.960 -0.002 0.000 0.291 96 G HA3 0.222 4.180 3.960 -0.002 0.000 0.291 96 G C -1.388 173.285 174.900 -0.378 0.000 1.278 96 G CA -0.200 44.393 45.100 -0.845 0.000 0.860 96 G HN 0.044 nan 8.290 nan 0.000 0.504 97 T N -2.971 111.569 114.554 -0.023 0.000 2.901 97 T HA 0.818 5.167 4.350 -0.002 0.000 0.293 97 T C -1.254 173.512 174.700 0.110 0.000 1.084 97 T CA -0.589 61.561 62.100 0.084 0.000 1.008 97 T CB 1.904 70.845 68.868 0.122 0.000 1.170 97 T HN 1.907 nan 8.240 nan 0.000 0.509 98 V N 0.732 120.718 119.914 0.119 0.000 2.808 98 V HA 0.635 4.754 4.120 -0.002 0.000 0.308 98 V C -1.542 174.610 176.094 0.097 0.000 1.099 98 V CA -0.880 61.439 62.300 0.031 0.000 0.920 98 V CB 2.109 33.856 31.823 -0.127 0.000 1.014 98 V HN 1.013 nan 8.190 nan 0.000 0.425 99 K N 3.482 123.903 120.400 0.034 0.000 2.185 99 K HA 0.766 5.084 4.320 -0.002 0.000 0.269 99 K C -0.878 175.731 176.600 0.015 0.000 0.987 99 K CA -0.251 56.087 56.287 0.085 0.000 0.865 99 K CB 1.772 34.303 32.500 0.051 0.000 1.090 99 K HN 0.640 nan 8.250 nan 0.000 0.450 100 S N 2.172 117.945 115.700 0.122 0.000 2.543 100 S HA 0.124 4.593 4.470 -0.002 0.000 0.273 100 S C -1.407 173.321 174.600 0.213 0.000 1.152 100 S CA -0.688 57.546 58.200 0.057 0.000 0.910 100 S CB 0.738 63.832 63.200 -0.177 0.000 1.105 100 S HN 0.816 nan 8.310 nan 0.000 0.465 101 D N 2.784 123.260 120.400 0.128 0.000 2.689 101 D HA -0.184 4.455 4.640 -0.002 0.000 0.237 101 D C 0.914 177.298 176.300 0.140 0.000 1.148 101 D CA 1.517 55.597 54.000 0.133 0.000 0.656 101 D CB -1.489 39.413 40.800 0.171 0.000 1.050 101 D HN 1.507 nan 8.370 nan 0.000 0.426 102 G N -1.108 107.756 108.800 0.106 0.000 2.162 102 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.260 102 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.260 102 G C 0.503 175.449 174.900 0.076 0.000 0.976 102 G CA 0.531 45.678 45.100 0.078 0.000 0.655 102 G HN 0.976 nan 8.290 nan 0.000 0.533 103 G N -1.097 107.775 108.800 0.121 0.000 2.524 103 G HA2 0.662 4.621 3.960 -0.002 0.000 0.310 103 G HA3 0.662 4.621 3.960 -0.002 0.000 0.310 103 G C -0.496 174.427 174.900 0.039 0.000 1.279 103 G CA 0.249 45.356 45.100 0.011 0.000 0.974 103 G HN 0.517 nan 8.290 nan 0.000 0.484 104 T N 1.473 115.999 114.554 -0.047 0.000 2.767 104 T HA 0.467 4.815 4.350 -0.002 0.000 0.288 104 T C -1.110 173.567 174.700 -0.039 0.000 0.963 104 T CA 0.228 62.352 62.100 0.040 0.000 1.019 104 T CB 0.465 69.360 68.868 0.044 0.000 0.923 104 T HN 0.317 nan 8.240 nan 0.000 0.468 105 Y N 1.199 121.581 120.300 0.136 0.000 2.393 105 Y HA 0.370 4.921 4.550 0.002 0.000 0.341 105 Y C 0.470 176.442 175.900 0.120 0.000 0.988 105 Y CA -1.381 56.829 58.100 0.183 0.000 1.078 105 Y CB 1.128 39.760 38.460 0.288 0.000 1.203 105 Y HN 0.522 nan 8.280 nan 0.000 0.453 106 D N 2.995 123.525 120.400 0.217 0.000 2.302 106 D HA 0.352 4.991 4.640 -0.002 0.000 0.248 106 D C -0.342 175.863 176.300 -0.159 0.000 1.094 106 D CA 0.106 54.103 54.000 -0.005 0.000 0.897 106 D CB 1.550 42.274 40.800 -0.127 0.000 1.200 106 D HN 0.399 nan 8.370 nan 0.000 0.429 107 I N 2.095 122.449 120.570 -0.359 0.000 2.377 107 I HA 0.267 4.435 4.170 -0.002 0.000 0.293 107 I C -0.786 175.021 176.117 -0.518 0.000 0.987 107 I CA -0.688 60.491 61.300 -0.201 0.000 1.185 107 I CB 0.767 38.763 38.000 -0.007 0.000 1.341 107 I HN 0.183 nan 8.210 nan 0.000 0.455 108 Y N 2.637 122.970 120.300 0.055 0.000 2.545 108 Y HA 0.600 5.145 4.550 -0.009 0.000 0.348 108 Y C 0.239 176.172 175.900 0.055 0.000 1.002 108 Y CA -0.983 57.118 58.100 0.002 0.000 1.039 108 Y CB 2.309 40.728 38.460 -0.068 0.000 1.271 108 Y HN 0.502 nan 8.280 nan 0.000 0.467 109 T N -1.675 112.995 114.554 0.194 0.000 2.893 109 T HA 0.842 5.191 4.350 -0.002 0.000 0.291 109 T C -0.770 174.030 174.700 0.166 0.000 1.028 109 T CA -0.790 61.419 62.100 0.182 0.000 0.995 109 T CB 1.915 70.819 68.868 0.061 0.000 1.051 109 T HN 0.524 nan 8.240 nan 0.000 0.470 110 T N 1.849 116.509 114.554 0.177 0.000 3.032 110 T HA 0.534 4.883 4.350 -0.002 0.000 0.312 110 T C -0.676 174.010 174.700 -0.023 0.000 1.078 110 T CA -0.603 61.548 62.100 0.084 0.000 1.028 110 T CB 1.872 70.820 68.868 0.133 0.000 1.091 110 T HN 0.782 nan 8.240 nan 0.000 0.457 111 T N 4.459 118.951 114.554 -0.103 0.000 2.767 111 T HA 0.452 4.800 4.350 -0.002 0.000 0.288 111 T C -0.051 174.366 174.700 -0.473 0.000 0.963 111 T CA -0.865 61.051 62.100 -0.308 0.000 1.019 111 T CB 0.488 69.184 68.868 -0.287 0.000 0.923 111 T HN 0.204 nan 8.240 nan 0.000 0.468 112 R N 2.894 122.951 120.500 -0.738 0.000 2.338 112 R HA 0.417 4.755 4.340 -0.002 0.000 0.317 112 R C -1.185 174.611 176.300 -0.841 0.000 0.968 112 R CA -0.512 55.143 56.100 -0.743 0.000 0.849 112 R CB 1.088 30.734 30.300 -1.091 0.000 1.128 112 R HN 0.606 nan 8.270 nan 0.000 0.448 113 Y N 0.503 120.672 120.300 -0.218 0.000 2.446 113 Y HA 0.189 4.738 4.550 -0.003 0.000 0.338 113 Y C 0.737 176.593 175.900 -0.073 0.000 1.055 113 Y CA -0.934 57.090 58.100 -0.127 0.000 1.101 113 Y CB 1.349 39.764 38.460 -0.076 0.000 1.221 113 Y HN 0.693 nan 8.280 nan 0.000 0.460 114 N N -0.338 118.442 118.700 0.133 0.000 2.735 114 N HA -0.172 4.566 4.740 -0.002 0.000 0.248 114 N C -1.036 174.521 175.510 0.078 0.000 1.083 114 N CA 0.469 53.577 53.050 0.095 0.000 0.703 114 N CB -0.672 37.868 38.487 0.088 0.000 1.005 114 N HN 0.642 nan 8.380 nan 0.000 0.550 115 A N -0.250 122.625 122.820 0.092 0.000 2.380 115 A HA 0.792 5.111 4.320 -0.002 0.000 0.315 115 A C -2.563 175.149 177.584 0.213 0.000 1.101 115 A CA -1.635 50.482 52.037 0.133 0.000 0.771 115 A CB 1.377 20.430 19.000 0.088 0.000 1.287 115 A HN -0.070 nan 8.150 nan 0.000 0.436 116 P HA 0.315 nan 4.420 nan 0.000 0.276 116 P C -0.212 177.069 177.300 -0.031 0.000 1.230 116 P CA 0.151 63.244 63.100 -0.012 0.000 0.776 116 P CB 1.198 32.817 31.700 -0.135 0.000 0.888 117 S N 1.569 117.107 115.700 -0.271 0.000 2.776 117 S HA 0.408 4.876 4.470 -0.002 0.000 0.292 117 S C 1.163 175.250 174.600 -0.856 0.000 1.187 117 S CA -0.814 56.966 58.200 -0.700 0.000 0.834 117 S CB 0.264 62.933 63.200 -0.884 0.000 1.199 117 S HN 0.386 nan 8.310 nan 0.000 0.514 118 I N -1.855 117.850 120.570 -1.440 0.000 2.700 118 I HA 0.033 4.201 4.170 -0.002 0.000 0.261 118 I C 0.859 176.609 176.117 -0.612 0.000 1.219 118 I CA 1.393 62.089 61.300 -1.007 0.000 1.463 118 I CB -0.538 36.686 38.000 -1.292 0.000 1.092 118 I HN 0.387 nan 8.210 nan 0.000 0.452 119 D N 1.322 121.385 120.400 -0.562 0.000 2.305 119 D HA 0.299 4.938 4.640 -0.002 0.000 0.206 119 D C 1.037 177.212 176.300 -0.209 0.000 0.974 119 D CA 1.262 55.068 54.000 -0.323 0.000 0.871 119 D CB 0.779 41.420 40.800 -0.265 0.000 0.947 119 D HN 0.614 nan 8.370 nan 0.000 0.516 120 G N -0.439 108.236 108.800 -0.208 0.000 2.341 120 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.293 120 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.293 120 G C -0.646 174.205 174.900 -0.082 0.000 1.298 120 G CA -0.495 44.538 45.100 -0.112 0.000 0.868 120 G HN -0.209 nan 8.290 nan 0.000 0.540 121 D N -0.541 119.840 120.400 -0.032 0.000 2.269 121 D HA 0.075 4.714 4.640 -0.002 0.000 0.208 121 D C 0.343 176.650 176.300 0.011 0.000 0.963 121 D CA 1.391 55.382 54.000 -0.015 0.000 0.864 121 D CB 0.440 41.248 40.800 0.014 0.000 0.936 121 D HN 0.337 nan 8.370 nan 0.000 0.505 122 D N 0.412 120.827 120.400 0.025 0.000 2.412 122 D HA 0.147 4.786 4.640 -0.002 0.000 0.276 122 D C -0.890 175.449 176.300 0.064 0.000 1.196 122 D CA -0.444 53.586 54.000 0.049 0.000 0.905 122 D CB 0.342 41.167 40.800 0.042 0.000 1.081 122 D HN -0.075 nan 8.370 nan 0.000 0.502 123 T N -1.332 113.288 114.554 0.109 0.000 2.901 123 T HA 0.724 5.072 4.350 -0.002 0.000 0.293 123 T C -0.165 174.638 174.700 0.172 0.000 1.084 123 T CA -0.717 61.468 62.100 0.142 0.000 1.008 123 T CB 1.813 70.764 68.868 0.140 0.000 1.170 123 T HN -0.022 nan 8.240 nan 0.000 0.509 124 T N 2.243 116.880 114.554 0.137 0.000 2.823 124 T HA 0.785 5.134 4.350 -0.002 0.000 0.279 124 T C -1.026 173.716 174.700 0.070 0.000 0.998 124 T CA -0.518 61.558 62.100 -0.040 0.000 0.994 124 T CB 0.282 69.137 68.868 -0.022 0.000 0.960 124 T HN 0.730 nan 8.240 nan 0.000 0.448 125 F N -1.227 118.617 119.950 -0.176 0.000 2.817 125 F HA 0.708 5.234 4.527 -0.002 0.000 0.317 125 F C -0.834 174.843 175.800 -0.206 0.000 1.168 125 F CA -1.247 56.664 58.000 -0.149 0.000 0.911 125 F CB 0.741 39.711 39.000 -0.050 0.000 1.337 125 F HN 0.324 nan 8.300 nan 0.000 0.464 126 T N 0.883 115.410 114.554 -0.044 0.000 2.895 126 T HA 0.460 4.809 4.350 -0.002 0.000 0.283 126 T C -0.991 173.621 174.700 -0.146 0.000 1.014 126 T CA -0.670 61.342 62.100 -0.146 0.000 1.037 126 T CB 1.613 70.414 68.868 -0.112 0.000 1.006 126 T HN 0.560 nan 8.240 nan 0.000 0.468 127 Q N 1.447 121.182 119.800 -0.109 0.000 2.293 127 Q HA 0.419 4.758 4.340 -0.002 0.000 0.261 127 Q C -1.328 174.651 176.000 -0.034 0.000 0.960 127 Q CA -0.821 54.885 55.803 -0.161 0.000 0.882 127 Q CB 1.359 30.112 28.738 0.024 0.000 1.275 127 Q HN 0.536 nan 8.270 nan 0.000 0.445 128 Y N 0.906 120.955 120.300 -0.419 0.000 2.360 128 Y HA 0.410 4.958 4.550 -0.002 0.000 0.337 128 Y C -0.806 174.760 175.900 -0.556 0.000 1.039 128 Y CA -1.675 56.062 58.100 -0.605 0.000 1.109 128 Y CB 0.852 38.599 38.460 -1.188 0.000 1.201 128 Y HN 0.537 nan 8.280 nan 0.000 0.458 129 W N 0.669 121.911 121.300 -0.096 0.000 2.739 129 W HA 0.642 5.304 4.660 0.004 0.000 0.331 129 W C -0.596 176.137 176.519 0.357 0.000 1.049 129 W CA -0.606 56.851 57.345 0.186 0.000 1.234 129 W CB 1.985 31.559 29.460 0.190 0.000 1.404 129 W HN 0.233 nan 8.180 nan 0.000 0.477 130 S N 1.952 118.138 115.700 0.809 0.000 2.437 130 S HA 0.675 5.144 4.470 -0.002 0.000 0.305 130 S C -0.778 174.230 174.600 0.680 0.000 1.109 130 S CA -0.691 57.931 58.200 0.703 0.000 1.099 130 S CB 1.000 64.551 63.200 0.586 0.000 1.004 130 S HN 0.213 nan 8.310 nan 0.000 0.475 131 V N 4.154 124.441 119.914 0.621 0.000 2.444 131 V HA 0.428 4.547 4.120 -0.002 0.000 0.294 131 V C 0.378 176.710 176.094 0.396 0.000 1.022 131 V CA -0.950 61.635 62.300 0.475 0.000 0.850 131 V CB 1.407 33.375 31.823 0.241 0.000 0.992 131 V HN 0.771 nan 8.190 nan 0.000 0.426 132 R N 2.389 123.085 120.500 0.326 0.000 2.640 132 R HA 0.062 4.401 4.340 -0.002 0.000 0.270 132 R C 1.251 177.656 176.300 0.175 0.000 1.024 132 R CA 0.275 56.338 56.100 -0.061 0.000 1.085 132 R CB 0.530 30.775 30.300 -0.092 0.000 0.963 132 R HN 0.754 nan 8.270 nan 0.000 0.426 133 Q N 0.604 120.450 119.800 0.077 0.000 2.167 133 Q HA -0.072 4.266 4.340 -0.002 0.000 0.202 133 Q C 0.232 176.385 176.000 0.254 0.000 0.970 133 Q CA 1.292 57.180 55.803 0.141 0.000 0.855 133 Q CB 0.247 29.032 28.738 0.079 0.000 0.911 133 Q HN 0.653 nan 8.270 nan 0.000 0.438 134 S N -0.649 115.188 115.700 0.229 0.000 2.599 134 S HA 0.439 4.908 4.470 -0.002 0.000 0.287 134 S C -0.958 173.680 174.600 0.064 0.000 1.105 134 S CA -1.170 57.158 58.200 0.214 0.000 0.899 134 S CB 2.020 65.274 63.200 0.091 0.000 1.100 134 S HN -0.040 nan 8.310 nan 0.000 0.482 135 K N 1.134 121.397 120.400 -0.228 0.000 2.451 135 K HA 0.106 4.425 4.320 -0.002 0.000 0.280 135 K C 0.317 176.834 176.600 -0.139 0.000 1.020 135 K CA -0.035 55.992 56.287 -0.433 0.000 1.008 135 K CB 0.382 32.535 32.500 -0.579 0.000 0.917 135 K HN 0.476 nan 8.250 nan 0.000 0.478 136 R N 3.694 124.152 120.500 -0.071 0.000 2.489 136 R HA 0.063 4.402 4.340 -0.002 0.000 0.287 136 R C -2.158 174.151 176.300 0.015 0.000 1.053 136 R CA -1.347 54.758 56.100 0.008 0.000 1.036 136 R CB 0.288 30.638 30.300 0.083 0.000 0.966 136 R HN 0.337 nan 8.270 nan 0.000 0.432 137 P HA 0.025 nan 4.420 nan 0.000 0.269 137 P C -0.883 176.457 177.300 0.068 0.000 1.209 137 P CA -0.015 63.112 63.100 0.045 0.000 0.776 137 P CB 0.928 32.650 31.700 0.036 0.000 0.876 138 T N -2.350 112.264 114.554 0.099 0.000 2.926 138 T HA 0.629 4.978 4.350 -0.002 0.000 0.289 138 T C 0.802 175.569 174.700 0.111 0.000 1.054 138 T CA -0.102 62.075 62.100 0.128 0.000 1.015 138 T CB 1.649 70.642 68.868 0.208 0.000 1.167 138 T HN 0.687 nan 8.240 nan 0.000 0.526 139 G N 0.645 109.515 108.800 0.116 0.000 2.213 139 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.226 139 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.226 139 G C 0.173 175.118 174.900 0.075 0.000 0.992 139 G CA 0.187 45.347 45.100 0.100 0.000 0.632 139 G HN 1.640 nan 8.290 nan 0.000 0.511 140 S N 0.119 115.851 115.700 0.053 0.000 2.621 140 S HA 0.709 5.177 4.470 -0.002 0.000 0.302 140 S C -0.219 174.390 174.600 0.014 0.000 1.093 140 S CA -0.834 57.390 58.200 0.039 0.000 1.017 140 S CB 1.698 64.914 63.200 0.026 0.000 1.077 140 S HN 0.242 nan 8.310 nan 0.000 0.517 141 N N 1.234 119.968 118.700 0.057 0.000 2.454 141 N HA 0.496 5.235 4.740 -0.002 0.000 0.260 141 N C -0.423 175.027 175.510 -0.100 0.000 1.218 141 N CA 0.225 53.317 53.050 0.071 0.000 0.904 141 N CB 0.699 39.326 38.487 0.234 0.000 1.065 141 N HN 0.914 nan 8.380 nan 0.000 0.462 142 A N 0.966 123.588 122.820 -0.330 0.000 2.401 142 A HA 0.740 5.059 4.320 -0.002 0.000 0.310 142 A C -0.111 177.266 177.584 -0.345 0.000 1.075 142 A CA -0.719 51.062 52.037 -0.427 0.000 0.746 142 A CB 0.980 19.439 19.000 -0.902 0.000 1.277 142 A HN 0.608 nan 8.150 nan 0.000 0.425 143 T N -0.903 113.567 114.554 -0.139 0.000 2.885 143 T HA 0.738 5.086 4.350 -0.002 0.000 0.285 143 T C -0.546 174.202 174.700 0.080 0.000 1.019 143 T CA -0.416 61.652 62.100 -0.053 0.000 1.010 143 T CB 0.968 69.817 68.868 -0.032 0.000 1.022 143 T HN 0.416 nan 8.240 nan 0.000 0.466 144 I N 2.379 123.018 120.570 0.114 0.000 2.390 144 I HA 0.221 4.389 4.170 -0.002 0.000 0.283 144 I C 0.115 176.298 176.117 0.110 0.000 1.016 144 I CA -0.738 60.650 61.300 0.148 0.000 1.151 144 I CB 1.607 39.693 38.000 0.143 0.000 1.293 144 I HN 0.720 nan 8.210 nan 0.000 0.458 145 T N 6.571 121.189 114.554 0.107 0.000 3.182 145 T HA 0.026 4.375 4.350 -0.002 0.000 0.274 145 T C 0.949 175.714 174.700 0.110 0.000 0.997 145 T CA -0.106 62.033 62.100 0.065 0.000 1.082 145 T CB -0.261 68.615 68.868 0.014 0.000 1.005 145 T HN 0.398 nan 8.240 nan 0.000 0.688 146 F N 3.426 123.331 119.950 -0.076 0.000 2.216 146 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 146 F C 2.472 178.154 175.800 -0.198 0.000 1.085 146 F CA 1.562 59.481 58.000 -0.136 0.000 1.326 146 F CB -0.839 38.046 39.000 -0.192 0.000 1.027 146 F HN 0.558 nan 8.300 nan 0.000 0.497 147 T N -2.102 112.296 114.554 -0.260 0.000 2.737 147 T HA -0.280 4.069 4.350 -0.002 0.000 0.269 147 T C 1.795 176.277 174.700 -0.364 0.000 1.040 147 T CA 1.944 63.847 62.100 -0.328 0.000 1.142 147 T CB -1.154 67.650 68.868 -0.107 0.000 0.861 147 T HN 0.463 nan 8.240 nan 0.000 0.456 148 N N 0.605 119.120 118.700 -0.308 0.000 2.166 148 N HA -0.122 4.616 4.740 -0.002 0.000 0.186 148 N C 2.041 177.191 175.510 -0.600 0.000 1.019 148 N CA 1.230 54.050 53.050 -0.384 0.000 0.856 148 N CB -0.205 38.068 38.487 -0.357 0.000 0.993 148 N HN 0.539 nan 8.380 nan 0.000 0.426 149 H N 0.027 118.688 119.070 -0.681 0.000 2.363 149 H HA 0.004 4.558 4.556 -0.003 0.000 0.301 149 H C 2.277 176.729 175.328 -1.459 0.000 1.074 149 H CA 0.917 56.281 56.048 -1.140 0.000 1.354 149 H CB -0.180 28.837 29.762 -1.242 0.000 1.397 149 H HN 0.060 nan 8.280 nan 0.000 0.516 150 V N 2.123 121.365 119.914 -1.121 0.000 2.287 150 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 150 V C 2.077 177.928 176.094 -0.404 0.000 1.053 150 V CA 1.814 63.667 62.300 -0.744 0.000 1.027 150 V CB -0.378 31.004 31.823 -0.736 0.000 0.646 150 V HN 0.443 nan 8.190 nan 0.000 0.447 151 N N 0.367 118.834 118.700 -0.389 0.000 2.188 151 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 151 N C 1.842 177.201 175.510 -0.252 0.000 1.018 151 N CA 1.612 54.509 53.050 -0.255 0.000 0.858 151 N CB -0.485 37.870 38.487 -0.220 0.000 0.989 151 N HN 0.502 nan 8.380 nan 0.000 0.426 152 A N 0.586 123.213 122.820 -0.322 0.000 1.872 152 A HA -0.086 4.233 4.320 -0.002 0.000 0.214 152 A C 1.856 179.350 177.584 -0.149 0.000 1.187 152 A CA 0.828 52.700 52.037 -0.275 0.000 0.614 152 A CB -0.848 18.000 19.000 -0.254 0.000 0.826 152 A HN 0.264 nan 8.150 nan 0.000 0.442 153 W N 0.477 121.648 121.300 -0.215 0.000 2.317 153 W HA -0.190 4.467 4.660 -0.005 0.000 0.318 153 W C 2.277 178.642 176.519 -0.256 0.000 1.227 153 W CA 1.459 58.666 57.345 -0.230 0.000 1.269 153 W CB -1.086 28.224 29.460 -0.251 0.000 1.155 153 W HN 0.470 nan 8.180 nan 0.000 0.484 154 K N 1.037 121.440 120.400 0.005 0.000 2.074 154 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 154 K C 2.286 178.821 176.600 -0.108 0.000 1.048 154 K CA 2.649 58.904 56.287 -0.055 0.000 0.926 154 K CB -0.534 31.928 32.500 -0.063 0.000 0.713 154 K HN 0.048 nan 8.250 nan 0.000 0.444 155 S N -0.758 114.823 115.700 -0.200 0.000 2.442 155 S HA -0.155 4.314 4.470 -0.002 0.000 0.236 155 S C 1.026 175.450 174.600 -0.294 0.000 1.007 155 S CA 1.062 59.098 58.200 -0.273 0.000 0.965 155 S CB -0.542 62.430 63.200 -0.379 0.000 0.773 155 S HN 0.584 nan 8.310 nan 0.000 0.504 156 H N 0.450 119.480 119.070 -0.068 0.000 2.507 156 H HA 0.455 5.011 4.556 -0.000 0.000 0.294 156 H C 1.415 176.677 175.328 -0.110 0.000 1.064 156 H CA -0.110 55.882 56.048 -0.094 0.000 1.138 156 H CB 0.091 29.781 29.762 -0.121 0.000 1.515 156 H HN 0.528 nan 8.280 nan 0.000 0.547 157 G N 1.298 110.086 108.800 -0.020 0.000 2.160 157 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.251 157 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.251 157 G C 0.178 175.027 174.900 -0.084 0.000 1.008 157 G CA 0.040 45.118 45.100 -0.037 0.000 0.724 157 G HN 0.343 nan 8.290 nan 0.000 0.514 158 M N 1.170 120.667 119.600 -0.171 0.000 2.385 158 M HA 0.306 4.785 4.480 -0.002 0.000 0.346 158 M C -0.005 176.184 176.300 -0.184 0.000 1.180 158 M CA -0.252 54.778 55.300 -0.451 0.000 1.154 158 M CB 0.460 32.451 32.600 -1.016 0.000 1.251 158 M HN 0.239 nan 8.290 nan 0.000 0.430 159 N N 2.079 120.816 118.700 0.061 0.000 2.456 159 N HA 0.563 5.301 4.740 -0.002 0.000 0.288 159 N C -0.914 174.749 175.510 0.255 0.000 1.059 159 N CA -0.564 52.567 53.050 0.135 0.000 0.946 159 N CB 1.526 40.050 38.487 0.061 0.000 1.150 159 N HN 0.463 nan 8.380 nan 0.000 0.479 160 L N 0.719 122.041 121.223 0.165 0.000 2.456 160 L HA 0.433 4.771 4.340 -0.002 0.000 0.257 160 L C 1.431 178.206 176.870 -0.157 0.000 1.162 160 L CA -0.628 54.200 54.840 -0.019 0.000 0.808 160 L CB 0.525 42.515 42.059 -0.116 0.000 1.136 160 L HN 0.566 nan 8.230 nan 0.000 0.466 161 G N -0.559 108.055 108.800 -0.310 0.000 2.606 161 G HA2 0.226 4.185 3.960 -0.002 0.000 0.252 161 G HA3 0.226 4.185 3.960 -0.002 0.000 0.252 161 G C 0.707 175.366 174.900 -0.401 0.000 1.206 161 G CA 0.091 45.007 45.100 -0.305 0.000 0.861 161 G HN 0.744 nan 8.290 nan 0.000 0.561 162 S N -0.842 114.717 115.700 -0.235 0.000 2.548 162 S HA 0.080 4.549 4.470 -0.002 0.000 0.215 162 S C 0.750 175.296 174.600 -0.090 0.000 0.976 162 S CA -0.272 57.862 58.200 -0.110 0.000 0.908 162 S CB 0.081 63.275 63.200 -0.011 0.000 0.781 162 S HN 0.523 nan 8.310 nan 0.000 0.519 163 N N 0.661 119.237 118.700 -0.206 0.000 2.511 163 N HA 0.225 4.964 4.740 -0.002 0.000 0.249 163 N C -1.959 173.449 175.510 -0.170 0.000 0.971 163 N CA -0.406 52.588 53.050 -0.093 0.000 0.938 163 N CB 0.825 39.268 38.487 -0.074 0.000 1.131 163 N HN 0.304 nan 8.380 nan 0.000 0.505 164 W N 3.006 124.280 121.300 -0.043 0.000 2.335 164 W HA 0.477 5.135 4.660 -0.003 0.000 0.306 164 W C 0.683 177.162 176.519 -0.068 0.000 1.216 164 W CA -0.279 57.041 57.345 -0.042 0.000 1.237 164 W CB 0.896 30.339 29.460 -0.028 0.000 1.243 164 W HN 0.439 nan 8.180 nan 0.000 0.493 165 A N 3.820 126.668 122.820 0.046 0.000 2.951 165 A HA 0.628 4.946 4.320 -0.002 0.000 0.239 165 A C -0.767 176.787 177.584 -0.050 0.000 1.623 165 A CA -0.542 51.448 52.037 -0.079 0.000 0.868 165 A CB -0.353 18.471 19.000 -0.293 0.000 1.712 165 A HN 0.611 nan 8.150 nan 0.000 0.558 166 Y N -1.261 118.959 120.300 -0.135 0.000 2.385 166 Y HA 0.496 5.045 4.550 -0.003 0.000 0.346 166 Y C 0.118 175.981 175.900 -0.060 0.000 1.270 166 Y CA -0.235 57.735 58.100 -0.216 0.000 1.472 166 Y CB 0.353 38.440 38.460 -0.622 0.000 1.354 166 Y HN 0.650 nan 8.280 nan 0.000 0.611 167 Q N 2.502 122.486 119.800 0.306 0.000 2.374 167 Q HA 0.591 4.930 4.340 -0.002 0.000 0.250 167 Q C -2.084 174.132 176.000 0.360 0.000 0.918 167 Q CA -0.788 55.166 55.803 0.250 0.000 0.778 167 Q CB 1.733 30.613 28.738 0.237 0.000 1.328 167 Q HN 0.920 nan 8.270 nan 0.000 0.445 168 V N 0.973 121.042 119.914 0.258 0.000 2.962 168 V HA 0.722 4.841 4.120 -0.002 0.000 0.313 168 V C -0.814 175.368 176.094 0.147 0.000 1.099 168 V CA -1.178 61.250 62.300 0.213 0.000 0.971 168 V CB 1.989 33.908 31.823 0.160 0.000 1.028 168 V HN 0.870 nan 8.190 nan 0.000 0.430 169 M N 4.042 123.724 119.600 0.136 0.000 2.094 169 M HA 0.799 5.278 4.480 -0.002 0.000 0.348 169 M C -0.107 176.268 176.300 0.124 0.000 1.267 169 M CA -0.160 55.188 55.300 0.080 0.000 1.125 169 M CB -0.119 32.520 32.600 0.065 0.000 1.527 169 M HN 1.236 nan 8.290 nan 0.000 0.447 170 A N 3.255 126.119 122.820 0.074 0.000 2.337 170 A HA 0.834 5.152 4.320 -0.002 0.000 0.331 170 A C -0.481 177.188 177.584 0.141 0.000 1.137 170 A CA -0.675 51.412 52.037 0.083 0.000 0.807 170 A CB 0.949 19.941 19.000 -0.013 0.000 1.250 170 A HN 0.662 nan 8.150 nan 0.000 0.468 171 T N 1.731 116.417 114.554 0.220 0.000 2.743 171 T HA 0.404 4.753 4.350 -0.002 0.000 0.292 171 T C -0.271 174.402 174.700 -0.045 0.000 0.972 171 T CA -0.027 62.215 62.100 0.236 0.000 0.967 171 T CB 0.452 69.595 68.868 0.458 0.000 0.926 171 T HN 0.678 nan 8.240 nan 0.000 0.459 172 E N 2.308 122.408 120.200 -0.167 0.000 2.179 172 E HA 0.633 4.982 4.350 -0.002 0.000 0.275 172 E C -0.297 175.767 176.600 -0.894 0.000 0.945 172 E CA -0.791 55.272 56.400 -0.562 0.000 0.792 172 E CB 1.051 30.630 29.700 -0.201 0.000 1.125 172 E HN 0.721 nan 8.360 nan 0.000 0.397 173 G N 3.006 110.817 108.800 -1.649 0.000 2.524 173 G HA2 0.390 4.348 3.960 -0.002 0.000 0.310 173 G HA3 0.390 4.348 3.960 -0.002 0.000 0.310 173 G C -2.049 172.607 174.900 -0.408 0.000 1.279 173 G CA -0.536 43.968 45.100 -0.993 0.000 0.974 173 G HN 0.561 nan 8.290 nan 0.000 0.484 174 Y N 1.053 121.202 120.300 -0.253 0.000 2.329 174 Y HA 0.307 4.855 4.550 -0.003 0.000 0.328 174 Y C 0.341 176.251 175.900 0.017 0.000 0.992 174 Y CA -0.848 57.200 58.100 -0.087 0.000 1.151 174 Y CB 1.240 39.636 38.460 -0.107 0.000 1.150 174 Y HN 0.746 nan 8.280 nan 0.000 0.450 175 Q N 3.228 123.023 119.800 -0.008 0.000 2.443 175 Q HA -0.229 4.110 4.340 -0.002 0.000 0.337 175 Q C -0.708 175.303 176.000 0.019 0.000 1.401 175 Q CA 1.186 56.913 55.803 -0.126 0.000 0.943 175 Q CB -1.264 27.195 28.738 -0.465 0.000 1.177 175 Q HN 0.676 nan 8.270 nan 0.000 0.394 176 S N -2.252 113.577 115.700 0.215 0.000 2.688 176 S HA 0.831 5.300 4.470 -0.002 0.000 0.275 176 S C -0.610 174.235 174.600 0.408 0.000 1.175 176 S CA -0.603 57.774 58.200 0.294 0.000 0.818 176 S CB 2.690 66.121 63.200 0.385 0.000 1.157 176 S HN 0.121 nan 8.310 nan 0.000 0.482 177 S N -1.153 114.628 115.700 0.135 0.000 2.632 177 S HA 1.043 5.512 4.470 -0.002 0.000 0.289 177 S C 0.035 174.018 174.600 -1.028 0.000 1.115 177 S CA -0.164 57.826 58.200 -0.349 0.000 0.889 177 S CB 1.374 64.439 63.200 -0.224 0.000 1.116 177 S HN 1.779 nan 8.310 nan 0.000 0.486 178 G N 0.311 108.099 108.800 -1.687 0.000 2.343 178 G HA2 0.462 4.421 3.960 -0.002 0.000 0.289 178 G HA3 0.462 4.421 3.960 -0.002 0.000 0.289 178 G C -1.750 172.209 174.900 -1.568 0.000 1.295 178 G CA -0.556 43.507 45.100 -1.729 0.000 0.869 178 G HN 0.743 nan 8.290 nan 0.000 0.522 179 S N -0.874 114.253 115.700 -0.955 0.000 2.540 179 S HA 0.901 5.370 4.470 -0.002 0.000 0.275 179 S C -0.318 174.356 174.600 0.123 0.000 1.123 179 S CA 0.078 58.130 58.200 -0.245 0.000 0.907 179 S CB 1.752 64.862 63.200 -0.149 0.000 1.081 179 S HN 1.847 nan 8.310 nan 0.000 0.476 180 S N 2.019 117.965 115.700 0.410 0.000 2.607 180 S HA 0.751 5.220 4.470 -0.002 0.000 0.273 180 S C -1.591 173.177 174.600 0.281 0.000 1.148 180 S CA -0.830 57.639 58.200 0.449 0.000 0.833 180 S CB 1.952 65.591 63.200 0.731 0.000 1.130 180 S HN 0.577 nan 8.310 nan 0.000 0.470 181 N N 0.559 119.377 118.700 0.198 0.000 2.478 181 N HA 0.546 5.285 4.740 -0.002 0.000 0.291 181 N C -2.024 173.480 175.510 -0.009 0.000 1.090 181 N CA -0.228 52.854 53.050 0.053 0.000 0.911 181 N CB 2.122 40.655 38.487 0.078 0.000 1.546 181 N HN 0.640 nan 8.380 nan 0.000 0.500 182 V N 1.678 121.436 119.914 -0.260 0.000 2.888 182 V HA 0.563 4.682 4.120 -0.002 0.000 0.309 182 V C -0.323 175.685 176.094 -0.144 0.000 1.114 182 V CA -0.600 61.576 62.300 -0.207 0.000 0.940 182 V CB 2.106 33.714 31.823 -0.358 0.000 1.021 182 V HN 0.622 nan 8.190 nan 0.000 0.426 183 T N 3.058 117.710 114.554 0.163 0.000 2.841 183 T HA 0.733 5.082 4.350 -0.002 0.000 0.283 183 T C -0.683 174.337 174.700 0.534 0.000 1.000 183 T CA -0.500 61.783 62.100 0.306 0.000 0.977 183 T CB 1.814 70.849 68.868 0.279 0.000 0.979 183 T HN 0.435 nan 8.240 nan 0.000 0.446 184 V N 3.716 123.944 119.914 0.523 0.000 2.656 184 V HA 0.854 4.973 4.120 -0.002 0.000 0.307 184 V C -0.863 175.587 176.094 0.593 0.000 1.051 184 V CA -0.948 61.636 62.300 0.472 0.000 0.893 184 V CB 1.419 33.414 31.823 0.285 0.000 0.999 184 V HN 1.073 nan 8.190 nan 0.000 0.426 185 W N 0.000 121.472 121.300 0.287 0.000 2.388 185 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.541 57.345 0.328 0.000 1.226 185 W CB 0.000 29.586 29.460 0.210 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535