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 1oa2_1_F DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTVVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.777 174.700 0.129 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 S N -0.100 115.741 115.700 0.234 0.000 2.541 3 S HA 0.578 5.047 4.470 -0.002 0.000 0.271 3 S C -0.124 174.565 174.600 0.148 0.000 1.133 3 S CA -0.612 57.717 58.200 0.215 0.000 0.876 3 S CB 1.064 64.435 63.200 0.285 0.000 1.105 3 S HN 0.906 nan 8.310 nan 0.000 0.470 4 c N 1.873 120.527 118.600 0.090 0.000 3.336 4 c HA 0.402 4.970 4.570 -0.002 0.000 0.291 4 c C 0.200 174.312 174.090 0.038 0.000 1.363 4 c CA -0.683 55.695 56.329 0.082 0.000 1.737 4 c CB -1.251 41.291 42.510 0.053 0.000 2.274 4 c HN 0.746 nan 8.230 nan 0.000 0.663 5 D N 1.355 121.762 120.400 0.011 0.000 2.399 5 D HA -0.025 4.614 4.640 -0.002 0.000 0.241 5 D C 1.129 177.358 176.300 -0.118 0.000 1.133 5 D CA 0.335 54.308 54.000 -0.045 0.000 0.890 5 D CB 0.539 41.322 40.800 -0.028 0.000 1.201 5 D HN 0.392 nan 8.370 nan 0.000 0.432 6 Q N 1.586 121.218 119.800 -0.280 0.000 2.112 6 Q HA -0.185 4.153 4.340 -0.002 0.000 0.206 6 Q C 0.545 176.187 176.000 -0.596 0.000 0.987 6 Q CA 1.690 57.119 55.803 -0.624 0.000 0.858 6 Q CB 0.038 28.137 28.738 -1.066 0.000 0.905 6 Q HN 0.665 nan 8.270 nan 0.000 0.420 7 W N 0.150 121.448 121.300 -0.004 0.000 2.926 7 W HA 0.559 5.218 4.660 -0.002 0.000 0.419 7 W C -0.091 176.369 176.519 -0.098 0.000 0.993 7 W CA -0.769 56.555 57.345 -0.035 0.000 2.025 7 W CB 0.389 29.830 29.460 -0.031 0.000 1.152 7 W HN 0.064 nan 8.180 nan 0.000 0.659 8 A N 1.780 124.616 122.820 0.026 0.000 2.546 8 A HA 0.423 4.742 4.320 -0.002 0.000 0.243 8 A C 0.613 178.020 177.584 -0.296 0.000 1.063 8 A CA 0.851 52.780 52.037 -0.180 0.000 0.757 8 A CB -0.003 18.888 19.000 -0.181 0.000 0.991 8 A HN 0.223 nan 8.150 nan 0.000 0.503 9 T N -0.675 113.572 114.554 -0.512 0.000 2.903 9 T HA 0.747 5.096 4.350 -0.002 0.000 0.299 9 T C -0.920 173.340 174.700 -0.733 0.000 1.093 9 T CA -0.563 61.265 62.100 -0.453 0.000 1.002 9 T CB 1.112 69.873 68.868 -0.178 0.000 1.127 9 T HN 0.394 nan 8.240 nan 0.000 0.488 10 F N 0.524 120.463 119.950 -0.019 0.000 2.562 10 F HA 0.637 5.163 4.527 -0.002 0.000 0.319 10 F C 0.237 176.036 175.800 -0.001 0.000 1.154 10 F CA -0.571 57.424 58.000 -0.009 0.000 0.931 10 F CB 2.683 41.670 39.000 -0.021 0.000 1.198 10 F HN 0.717 nan 8.300 nan 0.000 0.444 11 T N 1.518 116.182 114.554 0.183 0.000 2.893 11 T HA 0.868 5.217 4.350 -0.002 0.000 0.291 11 T C -0.418 174.362 174.700 0.134 0.000 1.028 11 T CA -1.122 61.059 62.100 0.135 0.000 0.995 11 T CB 2.055 70.976 68.868 0.088 0.000 1.051 11 T HN 0.929 nan 8.240 nan 0.000 0.470 12 G N 1.262 110.148 108.800 0.142 0.000 2.717 12 G HA2 0.445 4.404 3.960 -0.002 0.000 0.300 12 G HA3 0.445 4.404 3.960 -0.002 0.000 0.300 12 G C -0.430 174.569 174.900 0.165 0.000 1.424 12 G CA -0.869 44.307 45.100 0.127 0.000 1.033 12 G HN 0.592 nan 8.290 nan 0.000 0.577 13 N N -0.120 118.662 118.700 0.136 0.000 2.725 13 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 13 N C 1.556 177.194 175.510 0.212 0.000 1.103 13 N CA 2.576 55.723 53.050 0.161 0.000 0.707 13 N CB -1.026 37.559 38.487 0.163 0.000 1.043 13 N HN 2.389 nan 8.380 nan 0.000 0.553 14 G N -2.095 106.792 108.800 0.145 0.000 2.159 14 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.256 14 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.256 14 G C -0.285 174.608 174.900 -0.012 0.000 0.977 14 G CA 0.588 45.721 45.100 0.055 0.000 0.652 14 G HN 0.482 nan 8.290 nan 0.000 0.531 15 Y N 0.288 120.637 120.300 0.081 0.000 2.409 15 Y HA 0.678 5.227 4.550 -0.002 0.000 0.339 15 Y C 0.605 176.551 175.900 0.076 0.000 1.033 15 Y CA -0.361 57.805 58.100 0.109 0.000 1.094 15 Y CB 2.418 40.959 38.460 0.134 0.000 1.210 15 Y HN 0.059 nan 8.280 nan 0.000 0.456 16 T N 2.655 117.323 114.554 0.190 0.000 2.881 16 T HA 0.489 4.838 4.350 -0.002 0.000 0.290 16 T C -1.187 173.491 174.700 -0.037 0.000 1.000 16 T CA -0.654 61.494 62.100 0.080 0.000 0.978 16 T CB 1.228 70.120 68.868 0.040 0.000 0.997 16 T HN 0.267 nan 8.240 nan 0.000 0.443 17 V N 3.253 123.115 119.914 -0.087 0.000 2.398 17 V HA 0.598 4.717 4.120 -0.002 0.000 0.286 17 V C -0.082 175.898 176.094 -0.190 0.000 1.026 17 V CA -0.475 61.635 62.300 -0.317 0.000 0.868 17 V CB 1.637 33.238 31.823 -0.370 0.000 0.982 17 V HN 0.982 nan 8.190 nan 0.000 0.443 18 S N 3.259 118.798 115.700 -0.270 0.000 2.513 18 S HA 0.357 4.826 4.470 -0.002 0.000 0.299 18 S C 0.898 175.441 174.600 -0.095 0.000 1.087 18 S CA -0.670 57.450 58.200 -0.133 0.000 1.012 18 S CB 1.676 64.835 63.200 -0.068 0.000 1.044 18 S HN 0.832 nan 8.310 nan 0.000 0.485 19 N N 2.206 120.903 118.700 -0.005 0.000 2.207 19 N HA -0.079 4.660 4.740 -0.002 0.000 0.182 19 N C 0.386 175.941 175.510 0.075 0.000 1.020 19 N CA 0.379 53.457 53.050 0.047 0.000 0.858 19 N CB -0.131 38.388 38.487 0.053 0.000 0.991 19 N HN 0.868 nan 8.380 nan 0.000 0.427 20 N N 0.411 119.213 118.700 0.170 0.000 2.688 20 N HA -0.166 4.572 4.740 -0.002 0.000 0.258 20 N C -0.914 174.728 175.510 0.221 0.000 1.016 20 N CA -0.228 53.032 53.050 0.350 0.000 0.747 20 N CB -0.953 37.718 38.487 0.307 0.000 0.895 20 N HN 0.313 nan 8.380 nan 0.000 0.543 21 L N 1.813 122.995 121.223 -0.068 0.000 2.672 21 L HA 0.080 4.419 4.340 -0.002 0.000 0.238 21 L C 1.982 178.662 176.870 -0.317 0.000 1.392 21 L CA -0.527 54.183 54.840 -0.217 0.000 1.238 21 L CB -0.898 41.056 42.059 -0.176 0.000 1.548 21 L HN 0.458 nan 8.230 nan 0.000 0.423 22 W N 0.395 121.650 121.300 -0.076 0.000 2.388 22 W HA -0.022 4.637 4.660 -0.002 0.000 0.294 22 W C 0.941 177.424 176.519 -0.061 0.000 1.212 22 W CA 0.849 58.255 57.345 0.100 0.000 1.271 22 W CB -0.517 29.086 29.460 0.238 0.000 1.126 22 W HN 0.411 nan 8.180 nan 0.000 0.535 23 G N 0.192 108.357 108.800 -1.058 0.000 3.434 23 G HA2 0.304 4.263 3.960 -0.002 0.000 0.258 23 G HA3 0.304 4.263 3.960 -0.002 0.000 0.258 23 G C 1.504 175.926 174.900 -0.797 0.000 1.128 23 G CA 0.294 44.742 45.100 -1.086 0.000 0.792 23 G HN 0.312 nan 8.290 nan 0.000 0.539 24 A N 1.281 123.720 122.820 -0.635 0.000 1.978 24 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 24 A C 2.619 180.019 177.584 -0.307 0.000 1.170 24 A CA 2.136 53.836 52.037 -0.562 0.000 0.636 24 A CB -0.504 18.373 19.000 -0.206 0.000 0.810 24 A HN 0.797 nan 8.150 nan 0.000 0.448 25 S N -0.443 115.129 115.700 -0.214 0.000 2.547 25 S HA 0.218 4.687 4.470 -0.002 0.000 0.235 25 S C 1.543 176.068 174.600 -0.126 0.000 0.980 25 S CA 0.895 59.028 58.200 -0.112 0.000 0.941 25 S CB -0.371 62.793 63.200 -0.059 0.000 0.763 25 S HN 0.851 nan 8.310 nan 0.000 0.532 26 A N 0.469 123.152 122.820 -0.228 0.000 2.251 26 A HA 0.656 4.975 4.320 -0.002 0.000 0.209 26 A C 1.157 178.650 177.584 -0.151 0.000 1.187 26 A CA 0.411 52.330 52.037 -0.197 0.000 0.823 26 A CB -0.395 18.435 19.000 -0.284 0.000 0.846 26 A HN 0.767 nan 8.150 nan 0.000 0.486 27 G N -1.344 107.382 108.800 -0.123 0.000 2.677 27 G HA2 0.505 4.463 3.960 -0.002 0.000 0.283 27 G HA3 0.505 4.463 3.960 -0.002 0.000 0.283 27 G C -0.780 174.206 174.900 0.145 0.000 1.221 27 G CA 0.388 45.495 45.100 0.012 0.000 0.851 27 G HN 0.981 nan 8.290 nan 0.000 0.504 28 S N -1.655 114.209 115.700 0.272 0.000 2.546 28 S HA 0.935 5.404 4.470 -0.002 0.000 0.274 28 S C 0.071 174.818 174.600 0.245 0.000 1.121 28 S CA 0.658 59.017 58.200 0.266 0.000 0.887 28 S CB 1.857 65.132 63.200 0.126 0.000 1.094 28 S HN 2.662 nan 8.310 nan 0.000 0.474 29 G N 1.070 109.868 108.800 -0.002 0.000 2.384 29 G HA2 0.401 4.360 3.960 -0.002 0.000 0.150 29 G HA3 0.401 4.360 3.960 -0.002 0.000 0.150 29 G C -1.294 173.271 174.900 -0.557 0.000 1.269 29 G CA -0.031 44.838 45.100 -0.385 0.000 1.094 29 G HN 1.988 nan 8.290 nan 0.000 0.467 30 F N -1.306 117.921 119.950 -1.205 0.000 2.713 30 F HA 0.832 5.358 4.527 -0.003 0.000 0.311 30 F C -0.214 175.197 175.800 -0.648 0.000 1.141 30 F CA -0.493 57.067 58.000 -0.732 0.000 0.939 30 F CB 1.388 40.187 39.000 -0.335 0.000 1.325 30 F HN 1.441 nan 8.300 nan 0.000 0.453 31 G N 0.272 109.117 108.800 0.076 0.000 2.701 31 G HA2 0.600 4.559 3.960 -0.002 0.000 0.300 31 G HA3 0.600 4.559 3.960 -0.002 0.000 0.300 31 G C -2.158 172.935 174.900 0.323 0.000 1.410 31 G CA -0.915 44.321 45.100 0.227 0.000 1.014 31 G HN 0.958 nan 8.290 nan 0.000 0.509 32 c N 0.971 119.778 118.600 0.346 0.000 2.712 32 c HA 0.854 5.423 4.570 -0.002 0.000 0.308 32 c C 0.225 174.460 174.090 0.242 0.000 1.201 32 c CA -0.764 55.720 56.329 0.258 0.000 1.554 32 c CB 1.014 43.660 42.510 0.227 0.000 2.117 32 c HN 0.911 nan 8.230 nan 0.000 0.480 33 V N -0.056 119.982 119.914 0.207 0.000 2.769 33 V HA 0.897 5.016 4.120 -0.002 0.000 0.312 33 V C -0.449 175.693 176.094 0.080 0.000 1.061 33 V CA -0.137 62.287 62.300 0.207 0.000 0.931 33 V CB 1.712 33.678 31.823 0.238 0.000 1.010 33 V HN 0.854 nan 8.190 nan 0.000 0.433 34 T N 3.128 117.617 114.554 -0.108 0.000 2.840 34 T HA 0.521 4.869 4.350 -0.002 0.000 0.287 34 T C -0.442 174.139 174.700 -0.197 0.000 0.991 34 T CA -0.327 61.591 62.100 -0.303 0.000 0.964 34 T CB 1.486 69.935 68.868 -0.699 0.000 0.954 34 T HN 0.705 nan 8.240 nan 0.000 0.438 35 V N 4.677 124.474 119.914 -0.197 0.000 2.488 35 V HA 0.140 4.258 4.120 -0.002 0.000 0.277 35 V C 1.158 177.213 176.094 -0.065 0.000 1.046 35 V CA 0.028 62.276 62.300 -0.088 0.000 0.986 35 V CB 1.303 33.003 31.823 -0.205 0.000 0.989 35 V HN 0.826 nan 8.190 nan 0.000 0.475 36 V N 3.389 123.330 119.914 0.045 0.000 2.575 36 V HA 0.158 4.276 4.120 -0.002 0.000 0.242 36 V C 0.797 176.910 176.094 0.031 0.000 1.045 36 V CA 1.315 63.645 62.300 0.050 0.000 1.065 36 V CB 0.812 32.698 31.823 0.105 0.000 0.717 36 V HN 0.839 nan 8.190 nan 0.000 0.467 37 S N -1.423 114.306 115.700 0.049 0.000 2.556 37 S HA 0.501 4.970 4.470 -0.002 0.000 0.280 37 S C -0.904 173.709 174.600 0.022 0.000 1.141 37 S CA -0.582 57.632 58.200 0.024 0.000 0.883 37 S CB 1.479 64.690 63.200 0.020 0.000 1.103 37 S HN 0.136 nan 8.310 nan 0.000 0.453 38 L N 2.669 123.893 121.223 0.001 0.000 2.965 38 L HA 0.386 4.725 4.340 -0.002 0.000 0.254 38 L C 0.022 176.860 176.870 -0.052 0.000 1.220 38 L CA -0.121 54.703 54.840 -0.026 0.000 1.023 38 L CB 0.851 42.932 42.059 0.036 0.000 1.355 38 L HN 0.435 nan 8.230 nan 0.000 0.545 39 S N 0.785 116.461 115.700 -0.041 0.000 2.422 39 S HA 0.545 5.014 4.470 -0.002 0.000 0.308 39 S C 0.846 175.409 174.600 -0.062 0.000 1.097 39 S CA -0.097 58.083 58.200 -0.033 0.000 1.099 39 S CB 1.353 64.549 63.200 -0.007 0.000 0.976 39 S HN 0.525 nan 8.310 nan 0.000 0.471 40 G N 2.554 111.307 108.800 -0.080 0.000 2.291 40 G HA2 0.246 4.205 3.960 -0.002 0.000 0.271 40 G HA3 0.246 4.205 3.960 -0.002 0.000 0.271 40 G C 0.587 175.379 174.900 -0.179 0.000 1.099 40 G CA -0.041 45.008 45.100 -0.085 0.000 0.919 40 G HN 1.607 nan 8.290 nan 0.000 0.496 41 G N -1.144 107.405 108.800 -0.418 0.000 2.660 41 G HA2 0.486 4.445 3.960 -0.002 0.000 0.247 41 G HA3 0.486 4.445 3.960 -0.002 0.000 0.247 41 G C 0.128 174.677 174.900 -0.586 0.000 1.328 41 G CA 0.710 45.348 45.100 -0.771 0.000 0.884 41 G HN 2.368 nan 8.290 nan 0.000 0.531 42 A N -0.593 122.086 122.820 -0.235 0.000 2.287 42 A HA 0.848 5.167 4.320 -0.002 0.000 0.317 42 A C 0.235 178.046 177.584 0.378 0.000 1.220 42 A CA 0.798 52.913 52.037 0.130 0.000 0.835 42 A CB 1.580 20.778 19.000 0.329 0.000 1.180 42 A HN 2.116 nan 8.150 nan 0.000 0.500 43 S N 4.381 120.261 115.700 0.300 0.000 2.498 43 S HA 0.835 5.304 4.470 -0.002 0.000 0.317 43 S C -0.910 173.911 174.600 0.368 0.000 1.090 43 S CA -0.424 57.939 58.200 0.272 0.000 1.089 43 S CB 0.260 63.542 63.200 0.138 0.000 0.997 43 S HN 1.096 nan 8.310 nan 0.000 0.470 44 W N 4.935 126.288 121.300 0.088 0.000 2.982 44 W HA 0.460 5.120 4.660 0.001 0.000 0.344 44 W C -1.850 174.740 176.519 0.118 0.000 1.215 44 W CA -0.787 56.583 57.345 0.041 0.000 1.182 44 W CB 0.199 29.663 29.460 0.007 0.000 1.437 44 W HN 0.789 nan 8.180 nan 0.000 0.570 45 H N 0.324 119.459 119.070 0.109 0.000 2.930 45 H HA 0.791 5.347 4.556 -0.000 0.000 0.371 45 H C -1.622 173.764 175.328 0.096 0.000 1.169 45 H CA -0.873 55.090 56.048 -0.142 0.000 1.157 45 H CB 1.678 31.374 29.762 -0.109 0.000 1.789 45 H HN 0.716 nan 8.280 nan 0.000 0.547 46 A N 2.607 125.484 122.820 0.094 0.000 2.318 46 A HA 0.490 4.809 4.320 -0.002 0.000 0.324 46 A C -1.156 176.572 177.584 0.240 0.000 1.170 46 A CA -0.694 51.501 52.037 0.263 0.000 0.810 46 A CB 0.596 19.765 19.000 0.282 0.000 1.198 46 A HN 0.783 nan 8.150 nan 0.000 0.484 47 D N 2.447 123.022 120.400 0.292 0.000 2.629 47 D HA 0.693 5.332 4.640 -0.002 0.000 0.250 47 D C -0.626 175.801 176.300 0.211 0.000 1.126 47 D CA 0.051 54.153 54.000 0.170 0.000 0.852 47 D CB 1.328 42.268 40.800 0.234 0.000 1.335 47 D HN 0.689 nan 8.370 nan 0.000 0.518 48 W N 0.760 121.962 121.300 -0.163 0.000 3.066 48 W HA 0.567 5.226 4.660 -0.001 0.000 0.330 48 W C -1.814 174.143 176.519 -0.937 0.000 1.253 48 W CA -0.869 56.051 57.345 -0.709 0.000 1.187 48 W CB 1.127 30.404 29.460 -0.305 0.000 1.434 48 W HN 0.162 nan 8.180 nan 0.000 0.572 49 Q N 0.937 120.016 119.800 -1.202 0.000 2.268 49 Q HA 0.311 4.649 4.340 -0.002 0.000 0.266 49 Q C -2.099 173.456 176.000 -0.742 0.000 1.006 49 Q CA -0.244 55.158 55.803 -0.669 0.000 0.824 49 Q CB 3.047 31.443 28.738 -0.571 0.000 1.306 49 Q HN 0.567 nan 8.270 nan 0.000 0.424 50 W N 0.859 122.228 121.300 0.115 0.000 2.998 50 W HA 0.535 5.194 4.660 -0.002 0.000 0.335 50 W C -0.374 176.166 176.519 0.035 0.000 1.110 50 W CA -0.443 56.913 57.345 0.017 0.000 1.230 50 W CB 2.307 31.723 29.460 -0.074 0.000 1.405 50 W HN 0.365 nan 8.180 nan 0.000 0.493 51 S N 1.345 117.221 115.700 0.292 0.000 2.568 51 S HA 0.881 5.350 4.470 -0.002 0.000 0.293 51 S C -0.024 174.661 174.600 0.141 0.000 1.089 51 S CA -0.131 58.172 58.200 0.171 0.000 0.945 51 S CB 1.726 64.994 63.200 0.112 0.000 1.077 51 S HN 1.087 nan 8.310 nan 0.000 0.485 52 G N 0.294 109.148 108.800 0.090 0.000 2.781 52 G HA2 0.358 4.316 3.960 -0.002 0.000 0.683 52 G HA3 0.358 4.316 3.960 -0.002 0.000 0.683 52 G C 0.489 175.404 174.900 0.024 0.000 1.390 52 G CA -0.071 45.060 45.100 0.053 0.000 0.850 52 G HN 2.062 nan 8.290 nan 0.000 0.557 53 G N -0.425 108.377 108.800 0.003 0.000 2.352 53 G HA2 0.009 3.968 3.960 -0.002 0.000 0.283 53 G HA3 0.009 3.968 3.960 -0.002 0.000 0.283 53 G C 0.916 175.829 174.900 0.021 0.000 0.946 53 G CA 1.244 46.334 45.100 -0.017 0.000 1.317 53 G HN 1.601 nan 8.290 nan 0.000 0.478 54 Q N 0.148 119.977 119.800 0.048 0.000 2.173 54 Q HA -0.103 4.236 4.340 -0.002 0.000 0.208 54 Q C 1.938 178.020 176.000 0.137 0.000 0.989 54 Q CA 2.172 58.021 55.803 0.076 0.000 0.872 54 Q CB -0.010 28.754 28.738 0.044 0.000 0.909 54 Q HN 0.669 nan 8.270 nan 0.000 0.420 55 N N 0.205 118.989 118.700 0.140 0.000 2.338 55 N HA 0.137 4.876 4.740 -0.002 0.000 0.251 55 N C -1.139 174.550 175.510 0.298 0.000 1.199 55 N CA -0.002 53.186 53.050 0.230 0.000 0.879 55 N CB 0.365 38.910 38.487 0.097 0.000 1.159 55 N HN 0.198 nan 8.380 nan 0.000 0.514 56 N N -0.207 118.584 118.700 0.152 0.000 2.417 56 N HA 0.254 4.993 4.740 -0.002 0.000 0.274 56 N C -0.440 174.768 175.510 -0.503 0.000 0.987 56 N CA -0.436 52.552 53.050 -0.103 0.000 0.912 56 N CB 2.364 40.759 38.487 -0.153 0.000 1.177 56 N HN -0.208 nan 8.380 nan 0.000 0.490 57 V N 3.167 122.621 119.914 -0.767 0.000 2.599 57 V HA -0.042 4.076 4.120 -0.002 0.000 0.300 57 V C 1.213 176.601 176.094 -1.178 0.000 1.034 57 V CA 0.422 62.019 62.300 -1.173 0.000 1.115 57 V CB 0.762 32.158 31.823 -0.711 0.000 0.934 57 V HN 0.700 nan 8.190 nan 0.000 0.485 58 K N 2.514 122.155 120.400 -1.266 0.000 2.323 58 K HA 0.191 4.510 4.320 -0.002 0.000 0.197 58 K C 0.582 176.351 176.600 -1.386 0.000 1.043 58 K CA 0.671 56.077 56.287 -1.469 0.000 0.997 58 K CB 0.388 31.625 32.500 -2.106 0.000 0.807 58 K HN 0.902 nan 8.250 nan 0.000 0.497 59 S N -1.214 113.817 115.700 -1.116 0.000 2.643 59 S HA 0.365 4.834 4.470 -0.002 0.000 0.266 59 S C -1.787 172.738 174.600 -0.124 0.000 1.130 59 S CA -0.956 56.857 58.200 -0.645 0.000 0.817 59 S CB 0.866 63.847 63.200 -0.364 0.000 1.107 59 S HN 0.078 nan 8.310 nan 0.000 0.471 60 Y N 1.412 121.735 120.300 0.039 0.000 2.516 60 Y HA 0.399 4.947 4.550 -0.002 0.000 0.329 60 Y C -0.605 175.325 175.900 0.050 0.000 1.095 60 Y CA -0.401 57.734 58.100 0.057 0.000 1.213 60 Y CB 0.520 39.079 38.460 0.164 0.000 1.109 60 Y HN 0.793 nan 8.280 nan 0.000 0.630 61 Q N 3.225 122.955 119.800 -0.117 0.000 2.274 61 Q HA 0.210 4.549 4.340 -0.002 0.000 0.280 61 Q C -0.418 175.373 176.000 -0.349 0.000 1.047 61 Q CA 0.727 56.461 55.803 -0.116 0.000 0.907 61 Q CB 0.402 29.213 28.738 0.122 0.000 1.171 61 Q HN 0.792 nan 8.270 nan 0.000 0.381 62 N N -1.043 117.316 118.700 -0.570 0.000 2.710 62 N HA 0.419 5.158 4.740 -0.002 0.000 0.257 62 N C -1.639 173.354 175.510 -0.862 0.000 1.327 62 N CA -0.950 51.663 53.050 -0.729 0.000 0.861 62 N CB 1.421 39.377 38.487 -0.884 0.000 1.532 62 N HN 0.376 nan 8.380 nan 0.000 0.499 63 S N -0.586 114.676 115.700 -0.730 0.000 2.501 63 S HA 0.687 5.156 4.470 -0.002 0.000 0.301 63 S C -0.709 173.658 174.600 -0.388 0.000 1.096 63 S CA -0.678 57.187 58.200 -0.559 0.000 1.063 63 S CB 1.300 64.279 63.200 -0.369 0.000 1.042 63 S HN 0.875 nan 8.310 nan 0.000 0.494 64 Q N 1.434 121.227 119.800 -0.011 0.000 2.565 64 Q HA 0.724 5.063 4.340 -0.002 0.000 0.294 64 Q C -1.164 174.964 176.000 0.213 0.000 1.005 64 Q CA -1.280 54.626 55.803 0.173 0.000 0.771 64 Q CB 1.438 30.248 28.738 0.119 0.000 1.486 64 Q HN 0.877 nan 8.270 nan 0.000 0.422 65 I N -1.524 119.123 120.570 0.129 0.000 2.648 65 I HA 0.858 5.027 4.170 -0.002 0.000 0.304 65 I C -0.224 175.888 176.117 -0.007 0.000 1.009 65 I CA -1.267 59.953 61.300 -0.134 0.000 1.114 65 I CB 1.860 39.663 38.000 -0.329 0.000 1.293 65 I HN 0.791 nan 8.210 nan 0.000 0.449 66 A N 6.020 128.814 122.820 -0.043 0.000 2.425 66 A HA 0.604 4.922 4.320 -0.002 0.000 0.249 66 A C -0.124 177.482 177.584 0.037 0.000 1.084 66 A CA -0.166 51.882 52.037 0.017 0.000 0.781 66 A CB -0.012 18.994 19.000 0.010 0.000 1.019 66 A HN 0.730 nan 8.150 nan 0.000 0.490 67 I N 3.718 124.329 120.570 0.068 0.000 2.698 67 I HA 0.208 4.376 4.170 -0.002 0.000 0.276 67 I C -1.918 174.237 176.117 0.063 0.000 1.166 67 I CA -1.331 60.018 61.300 0.083 0.000 1.101 67 I CB 1.717 39.792 38.000 0.125 0.000 1.305 67 I HN 0.469 nan 8.210 nan 0.000 0.526 68 P HA -0.129 nan 4.420 nan 0.000 0.217 68 P C -0.036 177.285 177.300 0.035 0.000 1.150 68 P CA 1.330 64.451 63.100 0.036 0.000 0.832 68 P CB 0.119 31.837 31.700 0.030 0.000 0.787 69 Q N -0.339 119.488 119.800 0.045 0.000 2.327 69 Q HA 0.389 4.728 4.340 -0.002 0.000 0.270 69 Q C -0.849 175.196 176.000 0.075 0.000 1.022 69 Q CA -1.043 54.788 55.803 0.047 0.000 0.773 69 Q CB 1.493 30.258 28.738 0.044 0.000 1.251 69 Q HN -0.190 nan 8.270 nan 0.000 0.457 70 K N 2.458 122.903 120.400 0.075 0.000 2.368 70 K HA 0.347 4.665 4.320 -0.002 0.000 0.282 70 K C -0.244 176.529 176.600 0.288 0.000 1.035 70 K CA 0.128 56.502 56.287 0.147 0.000 0.973 70 K CB 0.776 33.319 32.500 0.071 0.000 0.957 70 K HN 0.514 nan 8.250 nan 0.000 0.474 71 R N 0.391 121.066 120.500 0.292 0.000 2.807 71 R HA 0.371 4.710 4.340 -0.002 0.000 0.276 71 R C -0.445 175.822 176.300 -0.054 0.000 0.979 71 R CA -0.936 55.276 56.100 0.188 0.000 0.928 71 R CB 1.697 32.036 30.300 0.065 0.000 1.191 71 R HN 0.777 nan 8.270 nan 0.000 0.471 72 T N -1.611 112.690 114.554 -0.422 0.000 2.898 72 T HA 0.053 4.402 4.350 -0.002 0.000 0.301 72 T C 1.524 176.024 174.700 -0.334 0.000 1.049 72 T CA -0.763 60.965 62.100 -0.620 0.000 1.095 72 T CB 0.956 69.433 68.868 -0.652 0.000 0.976 72 T HN 0.227 nan 8.240 nan 0.000 0.539 73 V N 2.408 122.105 119.914 -0.360 0.000 2.324 73 V HA -0.214 3.905 4.120 -0.002 0.000 0.250 73 V C 2.744 178.715 176.094 -0.204 0.000 1.060 73 V CA 2.161 64.257 62.300 -0.340 0.000 1.042 73 V CB -0.974 30.575 31.823 -0.457 0.000 0.650 73 V HN 0.839 nan 8.190 nan 0.000 0.450 74 N N 0.340 118.926 118.700 -0.190 0.000 2.244 74 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 74 N C 2.112 177.562 175.510 -0.100 0.000 1.016 74 N CA 1.654 54.629 53.050 -0.125 0.000 0.866 74 N CB -0.311 38.101 38.487 -0.124 0.000 0.980 74 N HN 0.675 nan 8.380 nan 0.000 0.430 75 S N -0.111 115.518 115.700 -0.119 0.000 2.428 75 S HA 0.040 4.509 4.470 -0.002 0.000 0.230 75 S C 0.941 175.511 174.600 -0.050 0.000 1.014 75 S CA 0.059 58.212 58.200 -0.079 0.000 0.957 75 S CB -0.259 62.892 63.200 -0.082 0.000 0.784 75 S HN 0.156 nan 8.310 nan 0.000 0.499 76 I N 2.532 123.068 120.570 -0.057 0.000 2.496 76 I HA 0.110 4.279 4.170 -0.002 0.000 0.285 76 I C 1.070 177.182 176.117 -0.009 0.000 1.080 76 I CA -0.321 60.965 61.300 -0.022 0.000 1.404 76 I CB 1.371 39.358 38.000 -0.023 0.000 1.403 76 I HN 0.187 nan 8.210 nan 0.000 0.539 77 S N 3.233 118.936 115.700 0.006 0.000 2.377 77 S HA -0.000 4.468 4.470 -0.002 0.000 0.223 77 S C 0.439 175.051 174.600 0.020 0.000 1.030 77 S CA 0.583 58.788 58.200 0.008 0.000 0.970 77 S CB 0.055 63.260 63.200 0.009 0.000 0.830 77 S HN 0.846 nan 8.310 nan 0.000 0.473 78 S N -0.174 115.547 115.700 0.035 0.000 2.547 78 S HA 0.629 5.098 4.470 -0.002 0.000 0.270 78 S C -1.076 173.575 174.600 0.086 0.000 1.150 78 S CA -0.914 57.317 58.200 0.051 0.000 0.850 78 S CB 1.247 64.470 63.200 0.038 0.000 1.118 78 S HN 0.128 nan 8.310 nan 0.000 0.461 79 M N 2.050 121.718 119.600 0.114 0.000 2.746 79 M HA 0.331 4.809 4.480 -0.002 0.000 0.209 79 M C -2.797 173.635 176.300 0.219 0.000 1.077 79 M CA -1.625 53.797 55.300 0.204 0.000 0.695 79 M CB 1.379 34.082 32.600 0.171 0.000 1.416 79 M HN 0.439 nan 8.290 nan 0.000 0.459 80 P HA 0.183 nan 4.420 nan 0.000 0.271 80 P C -0.258 177.078 177.300 0.060 0.000 1.218 80 P CA 0.278 63.420 63.100 0.071 0.000 0.780 80 P CB 1.295 33.009 31.700 0.023 0.000 0.901 81 T N 0.125 114.696 114.554 0.029 0.000 3.159 81 T HA 0.510 4.858 4.350 -0.002 0.000 0.343 81 T C -1.227 173.483 174.700 0.017 0.000 1.364 81 T CA -0.414 61.681 62.100 -0.009 0.000 1.102 81 T CB 0.816 69.803 68.868 0.197 0.000 1.263 81 T HN 0.584 nan 8.240 nan 0.000 0.477 82 T N 1.117 115.638 114.554 -0.054 0.000 2.908 82 T HA 0.924 5.273 4.350 -0.002 0.000 0.290 82 T C -0.527 174.243 174.700 0.117 0.000 1.034 82 T CA -0.656 61.470 62.100 0.043 0.000 1.010 82 T CB 1.798 70.661 68.868 -0.008 0.000 1.068 82 T HN 1.241 nan 8.240 nan 0.000 0.481 83 A N 1.052 124.036 122.820 0.273 0.000 2.517 83 A HA 0.771 5.090 4.320 -0.002 0.000 0.297 83 A C -0.526 177.256 177.584 0.330 0.000 1.050 83 A CA -0.796 51.429 52.037 0.314 0.000 0.694 83 A CB 1.786 20.941 19.000 0.257 0.000 1.277 83 A HN 1.044 nan 8.150 nan 0.000 0.400 84 S N 3.536 119.408 115.700 0.286 0.000 2.707 84 S HA 0.821 5.290 4.470 -0.002 0.000 0.303 84 S C -1.009 173.733 174.600 0.237 0.000 1.132 84 S CA -0.422 57.883 58.200 0.174 0.000 1.046 84 S CB 0.386 63.642 63.200 0.094 0.000 1.004 84 S HN 1.281 nan 8.310 nan 0.000 0.483 85 W N 2.489 123.853 121.300 0.107 0.000 3.042 85 W HA 0.772 5.434 4.660 0.003 0.000 0.342 85 W C -1.417 175.127 176.519 0.042 0.000 1.240 85 W CA -0.973 56.402 57.345 0.050 0.000 1.166 85 W CB 0.683 30.203 29.460 0.101 0.000 1.469 85 W HN 0.762 nan 8.180 nan 0.000 0.579 86 S N 0.394 116.252 115.700 0.263 0.000 2.537 86 S HA 0.639 5.108 4.470 -0.002 0.000 0.270 86 S C -2.314 172.446 174.600 0.267 0.000 1.142 86 S CA -0.570 57.711 58.200 0.134 0.000 0.870 86 S CB 2.700 65.895 63.200 -0.007 0.000 1.112 86 S HN 0.477 nan 8.310 nan 0.000 0.466 87 Y N 1.718 122.157 120.300 0.231 0.000 2.393 87 Y HA 0.730 5.278 4.550 -0.004 0.000 0.341 87 Y C 0.209 176.071 175.900 -0.063 0.000 0.988 87 Y CA -0.175 57.935 58.100 0.017 0.000 1.078 87 Y CB 2.251 40.556 38.460 -0.258 0.000 1.203 87 Y HN 1.137 nan 8.280 nan 0.000 0.453 88 S N 2.264 118.070 115.700 0.176 0.000 2.627 88 S HA 1.003 5.472 4.470 -0.002 0.000 0.283 88 S C -0.286 174.302 174.600 -0.019 0.000 1.127 88 S CA -0.048 58.178 58.200 0.043 0.000 0.863 88 S CB 2.215 65.406 63.200 -0.014 0.000 1.121 88 S HN 1.493 nan 8.310 nan 0.000 0.479 89 G N 0.633 109.390 108.800 -0.073 0.000 2.260 89 G HA2 0.394 4.353 3.960 -0.002 0.000 0.250 89 G HA3 0.394 4.353 3.960 -0.002 0.000 0.250 89 G C -0.829 174.004 174.900 -0.112 0.000 1.340 89 G CA -0.126 44.888 45.100 -0.144 0.000 1.056 89 G HN 2.134 nan 8.290 nan 0.000 0.471 90 S N -0.391 115.226 115.700 -0.139 0.000 2.571 90 S HA 0.589 5.058 4.470 -0.002 0.000 0.284 90 S C -0.018 174.548 174.600 -0.057 0.000 1.128 90 S CA 0.214 58.369 58.200 -0.076 0.000 0.970 90 S CB 1.780 64.942 63.200 -0.062 0.000 1.039 90 S HN 1.721 nan 8.310 nan 0.000 0.485 91 N N 1.110 119.803 118.700 -0.011 0.000 2.714 91 N HA -0.139 4.600 4.740 -0.002 0.000 0.253 91 N C -0.734 174.807 175.510 0.053 0.000 1.024 91 N CA 0.784 53.849 53.050 0.026 0.000 0.726 91 N CB -1.374 37.133 38.487 0.033 0.000 0.908 91 N HN 0.835 nan 8.380 nan 0.000 0.542 92 I N 0.857 121.442 120.570 0.026 0.000 2.421 92 I HA 0.026 4.195 4.170 -0.002 0.000 0.291 92 I C 0.891 177.083 176.117 0.126 0.000 1.089 92 I CA 0.266 61.586 61.300 0.035 0.000 1.354 92 I CB 0.341 38.200 38.000 -0.235 0.000 1.413 92 I HN -0.138 nan 8.210 nan 0.000 0.513 93 R N 6.278 126.903 120.500 0.209 0.000 2.287 93 R HA 0.775 5.114 4.340 -0.002 0.000 0.316 93 R C -0.777 175.632 176.300 0.183 0.000 1.050 93 R CA -0.403 55.780 56.100 0.139 0.000 0.983 93 R CB 1.459 31.809 30.300 0.084 0.000 1.140 93 R HN 0.770 nan 8.270 nan 0.000 0.528 94 A N 2.438 125.341 122.820 0.139 0.000 2.597 94 A HA 0.402 4.721 4.320 -0.002 0.000 0.292 94 A C -1.538 176.094 177.584 0.080 0.000 1.057 94 A CA -1.096 51.005 52.037 0.107 0.000 0.674 94 A CB 1.355 20.379 19.000 0.039 0.000 1.278 94 A HN 0.678 nan 8.150 nan 0.000 0.416 95 N N -0.694 117.972 118.700 -0.056 0.000 2.592 95 N HA 0.716 5.455 4.740 -0.002 0.000 0.292 95 N C -1.256 174.143 175.510 -0.183 0.000 1.260 95 N CA -0.775 52.166 53.050 -0.182 0.000 0.910 95 N CB 1.462 39.447 38.487 -0.836 0.000 1.257 95 N HN 0.556 nan 8.380 nan 0.000 0.569 96 V N -0.881 118.863 119.914 -0.283 0.000 2.409 96 V HA 0.846 4.965 4.120 -0.002 0.000 0.290 96 V C -0.731 175.079 176.094 -0.474 0.000 1.017 96 V CA -0.592 61.373 62.300 -0.558 0.000 0.841 96 V CB 0.268 31.483 31.823 -1.013 0.000 1.003 96 V HN 1.096 nan 8.190 nan 0.000 0.426 97 A N 4.096 126.579 122.820 -0.563 0.000 2.520 97 A HA 0.833 5.152 4.320 -0.002 0.000 0.298 97 A C -1.523 175.964 177.584 -0.161 0.000 1.051 97 A CA -0.552 51.316 52.037 -0.281 0.000 0.690 97 A CB 1.142 19.850 19.000 -0.487 0.000 1.281 97 A HN 0.602 nan 8.150 nan 0.000 0.402 98 Y N 0.695 121.084 120.300 0.148 0.000 2.326 98 Y HA 0.454 5.003 4.550 -0.002 0.000 0.333 98 Y C 0.372 176.326 175.900 0.090 0.000 1.240 98 Y CA 0.913 59.170 58.100 0.262 0.000 1.365 98 Y CB 1.036 39.662 38.460 0.277 0.000 1.289 98 Y HN 0.713 nan 8.280 nan 0.000 0.548 99 D N 1.923 122.477 120.400 0.257 0.000 2.936 99 D HA 0.546 5.185 4.640 -0.002 0.000 0.238 99 D C -1.921 174.372 176.300 -0.011 0.000 1.248 99 D CA -0.378 53.607 54.000 -0.026 0.000 0.903 99 D CB 1.047 41.699 40.800 -0.246 0.000 1.544 99 D HN 0.318 nan 8.370 nan 0.000 0.543 100 L N 3.224 124.347 121.223 -0.166 0.000 2.436 100 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 100 L C -1.002 175.755 176.870 -0.187 0.000 0.974 100 L CA -0.610 54.190 54.840 -0.065 0.000 0.826 100 L CB 1.624 43.714 42.059 0.052 0.000 1.291 100 L HN 0.272 nan 8.230 nan 0.000 0.406 101 F N 0.383 120.432 119.950 0.165 0.000 2.450 101 F HA 0.790 5.316 4.527 -0.001 0.000 0.332 101 F C 0.666 176.561 175.800 0.158 0.000 1.093 101 F CA -0.549 57.532 58.000 0.135 0.000 1.003 101 F CB 2.253 41.287 39.000 0.057 0.000 1.151 101 F HN 0.472 nan 8.300 nan 0.000 0.474 102 T N -0.081 114.705 114.554 0.386 0.000 2.906 102 T HA 0.948 5.296 4.350 -0.002 0.000 0.295 102 T C -1.000 173.814 174.700 0.190 0.000 1.061 102 T CA -0.818 61.448 62.100 0.277 0.000 1.000 102 T CB 1.929 70.972 68.868 0.291 0.000 1.103 102 T HN 0.981 nan 8.240 nan 0.000 0.486 103 A N 0.514 123.409 122.820 0.125 0.000 2.594 103 A HA 0.874 5.193 4.320 -0.002 0.000 0.295 103 A C 0.994 178.679 177.584 0.169 0.000 1.071 103 A CA -0.438 51.626 52.037 0.046 0.000 0.685 103 A CB 0.823 19.690 19.000 -0.222 0.000 1.285 103 A HN 1.538 nan 8.150 nan 0.000 0.405 104 A N 0.834 123.744 122.820 0.150 0.000 1.969 104 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 104 A C 1.009 178.712 177.584 0.199 0.000 1.169 104 A CA 1.702 53.850 52.037 0.184 0.000 0.635 104 A CB -0.439 18.633 19.000 0.119 0.000 0.810 104 A HN 0.814 nan 8.150 nan 0.000 0.445 105 N N 0.318 119.090 118.700 0.120 0.000 2.408 105 N HA 0.200 4.938 4.740 -0.002 0.000 0.257 105 N C -1.856 173.581 175.510 -0.122 0.000 1.064 105 N CA -2.384 50.671 53.050 0.008 0.000 0.952 105 N CB 1.338 39.854 38.487 0.048 0.000 1.093 105 N HN 0.030 nan 8.380 nan 0.000 0.490 106 P HA -0.065 nan 4.420 nan 0.000 0.225 106 P C -0.086 177.067 177.300 -0.246 0.000 1.148 106 P CA 0.960 63.667 63.100 -0.655 0.000 0.779 106 P CB 0.446 31.489 31.700 -1.096 0.000 0.780 107 N N -1.076 117.525 118.700 -0.166 0.000 2.276 107 N HA -0.014 4.725 4.740 -0.002 0.000 0.212 107 N C 0.690 176.157 175.510 -0.072 0.000 1.127 107 N CA -0.028 52.961 53.050 -0.101 0.000 0.834 107 N CB -0.649 37.776 38.487 -0.104 0.000 1.014 107 N HN 0.336 nan 8.380 nan 0.000 0.491 108 H N 1.446 120.441 119.070 -0.125 0.000 2.852 108 H HA 0.018 4.573 4.556 -0.002 0.000 0.362 108 H C 0.375 175.590 175.328 -0.189 0.000 1.122 108 H CA -0.023 55.941 56.048 -0.140 0.000 1.419 108 H CB 1.309 31.005 29.762 -0.111 0.000 1.401 108 H HN -0.112 nan 8.280 nan 0.000 0.609 109 V N 2.670 122.307 119.914 -0.462 0.000 2.788 109 V HA -0.005 4.114 4.120 -0.002 0.000 0.307 109 V C 1.391 177.346 176.094 -0.232 0.000 1.069 109 V CA 0.382 62.423 62.300 -0.431 0.000 1.173 109 V CB 0.367 31.624 31.823 -0.944 0.000 0.925 109 V HN 0.910 nan 8.190 nan 0.000 0.492 110 T N 0.539 114.982 114.554 -0.185 0.000 3.169 110 T HA 0.078 4.426 4.350 -0.002 0.000 0.250 110 T C 0.816 175.447 174.700 -0.115 0.000 1.111 110 T CA 0.868 62.933 62.100 -0.058 0.000 1.010 110 T CB -0.795 68.111 68.868 0.065 0.000 0.984 110 T HN 1.015 nan 8.240 nan 0.000 0.537 111 Y N 1.596 121.764 120.300 -0.220 0.000 2.495 111 Y HA 0.599 5.148 4.550 -0.002 0.000 0.293 111 Y C 0.515 175.882 175.900 -0.888 0.000 1.186 111 Y CA -0.774 57.099 58.100 -0.378 0.000 1.266 111 Y CB -0.597 37.710 38.460 -0.256 0.000 1.101 111 Y HN 0.437 nan 8.280 nan 0.000 0.517 112 S N -1.823 113.150 115.700 -1.212 0.000 2.660 112 S HA 0.840 5.309 4.470 -0.002 0.000 0.264 112 S C -0.438 173.687 174.600 -0.792 0.000 1.131 112 S CA -0.452 56.943 58.200 -1.341 0.000 0.846 112 S CB 1.140 64.025 63.200 -0.525 0.000 1.151 112 S HN 0.931 nan 8.310 nan 0.000 0.486 113 G N -0.396 108.124 108.800 -0.467 0.000 2.489 113 G HA2 0.498 4.457 3.960 -0.002 0.000 0.305 113 G HA3 0.498 4.457 3.960 -0.002 0.000 0.305 113 G C -1.009 173.750 174.900 -0.233 0.000 1.311 113 G CA -0.192 44.608 45.100 -0.499 0.000 0.813 113 G HN 0.519 nan 8.290 nan 0.000 0.480 114 D N -0.973 119.346 120.400 -0.135 0.000 2.183 114 D HA 0.088 4.727 4.640 -0.002 0.000 0.203 114 D C -0.127 176.064 176.300 -0.183 0.000 0.969 114 D CA 1.590 55.538 54.000 -0.088 0.000 0.842 114 D CB 0.119 40.949 40.800 0.051 0.000 0.957 114 D HN 0.257 nan 8.370 nan 0.000 0.484 115 Y N -0.452 119.950 120.300 0.170 0.000 2.545 115 Y HA 0.363 4.911 4.550 -0.002 0.000 0.348 115 Y C -0.100 175.968 175.900 0.280 0.000 1.002 115 Y CA -1.109 57.141 58.100 0.249 0.000 1.039 115 Y CB 1.940 40.652 38.460 0.420 0.000 1.271 115 Y HN -0.352 nan 8.280 nan 0.000 0.467 116 E N 2.208 122.622 120.200 0.357 0.000 2.224 116 E HA 0.524 4.873 4.350 -0.002 0.000 0.265 116 E C -2.100 174.575 176.600 0.126 0.000 0.878 116 E CA -0.965 55.526 56.400 0.151 0.000 0.759 116 E CB 1.638 31.372 29.700 0.055 0.000 1.164 116 E HN 0.565 nan 8.360 nan 0.000 0.414 117 L N 5.447 126.686 121.223 0.027 0.000 2.313 117 L HA 0.526 4.865 4.340 -0.002 0.000 0.283 117 L C -1.301 175.531 176.870 -0.063 0.000 1.013 117 L CA -0.192 54.638 54.840 -0.017 0.000 0.816 117 L CB 1.159 43.079 42.059 -0.231 0.000 1.236 117 L HN 0.665 nan 8.230 nan 0.000 0.419 118 M N 6.211 125.833 119.600 0.036 0.000 2.535 118 M HA 0.525 5.004 4.480 -0.002 0.000 0.314 118 M C -1.124 175.251 176.300 0.126 0.000 1.153 118 M CA -0.510 54.862 55.300 0.120 0.000 0.924 118 M CB 2.350 35.142 32.600 0.319 0.000 1.710 118 M HN 0.445 nan 8.290 nan 0.000 0.451 119 I N 1.681 122.343 120.570 0.154 0.000 2.476 119 I HA 0.257 4.426 4.170 -0.002 0.000 0.281 119 I C -1.541 174.829 176.117 0.422 0.000 1.040 119 I CA -0.348 60.960 61.300 0.013 0.000 1.094 119 I CB 1.182 38.845 38.000 -0.561 0.000 1.219 119 I HN 0.603 nan 8.210 nan 0.000 0.450 120 W N 6.997 128.404 121.300 0.179 0.000 2.367 120 W HA 0.368 5.026 4.660 -0.003 0.000 0.329 120 W C 0.924 177.647 176.519 0.340 0.000 1.066 120 W CA -0.812 56.657 57.345 0.208 0.000 1.435 120 W CB 0.304 29.861 29.460 0.162 0.000 1.296 120 W HN 0.496 nan 8.180 nan 0.000 0.401 121 L N 2.696 124.210 121.223 0.485 0.000 2.217 121 L HA 0.115 4.454 4.340 -0.002 0.000 0.211 121 L C 1.354 178.554 176.870 0.550 0.000 1.107 121 L CA 0.818 55.971 54.840 0.521 0.000 0.783 121 L CB -0.544 41.874 42.059 0.600 0.000 0.919 121 L HN 0.427 nan 8.230 nan 0.000 0.442 122 G N -0.125 108.906 108.800 0.386 0.000 2.620 122 G HA2 0.533 4.492 3.960 -0.002 0.000 0.301 122 G HA3 0.533 4.492 3.960 -0.002 0.000 0.301 122 G C -1.459 173.633 174.900 0.320 0.000 1.347 122 G CA -0.345 45.010 45.100 0.425 0.000 0.971 122 G HN -0.125 nan 8.290 nan 0.000 0.488 123 K N 1.142 121.660 120.400 0.196 0.000 2.652 123 K HA 0.435 4.754 4.320 -0.002 0.000 0.249 123 K C -1.882 174.658 176.600 -0.101 0.000 0.986 123 K CA -0.672 55.729 56.287 0.189 0.000 0.867 123 K CB 1.389 34.062 32.500 0.287 0.000 1.201 123 K HN 0.467 nan 8.250 nan 0.000 0.450 124 Y N 2.012 122.348 120.300 0.061 0.000 2.335 124 Y HA 0.567 5.115 4.550 -0.004 0.000 0.338 124 Y C 0.870 176.765 175.900 -0.008 0.000 0.977 124 Y CA 0.472 58.579 58.100 0.012 0.000 1.114 124 Y CB 2.142 40.555 38.460 -0.079 0.000 1.182 124 Y HN 0.908 nan 8.280 nan 0.000 0.463 125 G N 2.633 111.481 108.800 0.080 0.000 2.660 125 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.215 125 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.215 125 G C -0.361 174.531 174.900 -0.015 0.000 1.345 125 G CA -0.161 44.958 45.100 0.031 0.000 0.877 125 G HN 0.781 nan 8.290 nan 0.000 0.549 126 D N -0.165 120.204 120.400 -0.052 0.000 2.395 126 D HA 0.254 4.893 4.640 -0.002 0.000 0.226 126 D C 1.428 177.650 176.300 -0.131 0.000 1.146 126 D CA 0.242 54.202 54.000 -0.067 0.000 0.830 126 D CB -0.585 40.185 40.800 -0.050 0.000 0.958 126 D HN 1.065 nan 8.370 nan 0.000 0.501 127 I N -2.409 118.040 120.570 -0.200 0.000 2.882 127 I HA 0.645 4.813 4.170 -0.002 0.000 0.286 127 I C 0.390 176.429 176.117 -0.131 0.000 1.139 127 I CA -0.650 60.433 61.300 -0.362 0.000 1.379 127 I CB 1.219 38.821 38.000 -0.663 0.000 1.410 127 I HN -0.041 nan 8.210 nan 0.000 0.594 128 G N 3.332 112.061 108.800 -0.118 0.000 2.667 128 G HA2 0.687 4.646 3.960 -0.002 0.000 0.298 128 G HA3 0.687 4.646 3.960 -0.002 0.000 0.298 128 G C -2.954 171.901 174.900 -0.075 0.000 1.377 128 G CA -1.249 43.769 45.100 -0.137 0.000 0.964 128 G HN 0.554 nan 8.290 nan 0.000 0.493 129 P HA 0.351 nan 4.420 nan 0.000 0.275 129 P C 0.250 177.418 177.300 -0.220 0.000 1.266 129 P CA -0.608 62.242 63.100 -0.416 0.000 0.793 129 P CB 0.862 31.888 31.700 -1.123 0.000 1.074 130 I N 0.075 120.599 120.570 -0.077 0.000 2.710 130 I HA 0.257 4.426 4.170 -0.002 0.000 0.286 130 I C 1.481 177.574 176.117 -0.040 0.000 1.181 130 I CA 1.177 62.456 61.300 -0.035 0.000 1.430 130 I CB -0.763 37.224 38.000 -0.023 0.000 1.367 130 I HN 0.731 nan 8.210 nan 0.000 0.577 131 G N 4.932 113.724 108.800 -0.014 0.000 2.542 131 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.235 131 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.235 131 G C -0.402 174.570 174.900 0.119 0.000 1.286 131 G CA -0.139 44.963 45.100 0.003 0.000 0.904 131 G HN 1.018 nan 8.290 nan 0.000 0.577 132 S N -1.514 114.254 115.700 0.114 0.000 2.568 132 S HA 0.754 5.223 4.470 -0.002 0.000 0.293 132 S C -0.072 174.467 174.600 -0.102 0.000 1.089 132 S CA 0.665 58.914 58.200 0.081 0.000 0.945 132 S CB 1.916 65.137 63.200 0.034 0.000 1.077 132 S HN 2.155 nan 8.310 nan 0.000 0.485 133 S N 0.977 116.453 115.700 -0.373 0.000 2.533 133 S HA 0.146 4.615 4.470 -0.002 0.000 0.282 133 S C 0.481 174.902 174.600 -0.298 0.000 1.304 133 S CA -0.383 57.398 58.200 -0.698 0.000 1.063 133 S CB 0.077 62.867 63.200 -0.684 0.000 0.881 133 S HN 0.666 nan 8.310 nan 0.000 0.493 134 Q N 3.257 122.907 119.800 -0.250 0.000 2.220 134 Q HA 0.277 4.616 4.340 -0.002 0.000 0.205 134 Q C 1.138 177.083 176.000 -0.092 0.000 0.865 134 Q CA 0.518 56.260 55.803 -0.101 0.000 0.960 134 Q CB 0.115 28.835 28.738 -0.029 0.000 1.097 134 Q HN 1.048 nan 8.270 nan 0.000 0.493 135 G N 0.686 109.399 108.800 -0.145 0.000 2.660 135 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.247 135 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.247 135 G C -0.544 174.320 174.900 -0.060 0.000 1.328 135 G CA -0.577 44.470 45.100 -0.088 0.000 0.884 135 G HN 0.104 nan 8.290 nan 0.000 0.531 136 T N 0.689 115.234 114.554 -0.016 0.000 2.832 136 T HA 0.575 4.924 4.350 -0.002 0.000 0.296 136 T C 0.602 175.323 174.700 0.035 0.000 0.968 136 T CA 0.428 62.540 62.100 0.021 0.000 1.107 136 T CB 1.074 69.955 68.868 0.021 0.000 0.916 136 T HN 1.881 nan 8.240 nan 0.000 0.517 137 V N 1.306 121.259 119.914 0.066 0.000 2.876 137 V HA 0.705 4.824 4.120 -0.002 0.000 0.312 137 V C -0.942 175.229 176.094 0.128 0.000 1.085 137 V CA -1.204 61.103 62.300 0.012 0.000 0.945 137 V CB 2.298 33.961 31.823 -0.267 0.000 1.017 137 V HN 0.672 nan 8.190 nan 0.000 0.428 138 N N 2.385 121.129 118.700 0.073 0.000 2.424 138 N HA 0.741 5.480 4.740 -0.002 0.000 0.271 138 N C -1.012 174.540 175.510 0.070 0.000 0.985 138 N CA -0.215 52.909 53.050 0.123 0.000 0.921 138 N CB 1.821 40.350 38.487 0.070 0.000 1.149 138 N HN 0.712 nan 8.380 nan 0.000 0.492 139 V N -0.189 119.827 119.914 0.169 0.000 2.733 139 V HA 0.573 4.692 4.120 -0.002 0.000 0.306 139 V C 0.773 176.886 176.094 0.032 0.000 1.084 139 V CA -0.887 61.327 62.300 -0.142 0.000 0.905 139 V CB 1.645 32.964 31.823 -0.841 0.000 1.010 139 V HN 0.866 nan 8.190 nan 0.000 0.424 140 G N 2.981 111.728 108.800 -0.088 0.000 2.273 140 G HA2 0.103 4.062 3.960 -0.002 0.000 0.280 140 G HA3 0.103 4.062 3.960 -0.002 0.000 0.280 140 G C 1.158 176.125 174.900 0.110 0.000 1.047 140 G CA 0.766 45.877 45.100 0.018 0.000 0.869 140 G HN 2.534 nan 8.290 nan 0.000 0.502 141 G N -1.726 107.119 108.800 0.074 0.000 2.153 141 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.252 141 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.252 141 G C 0.138 175.077 174.900 0.064 0.000 0.994 141 G CA 1.538 46.675 45.100 0.061 0.000 0.698 141 G HN 1.825 nan 8.290 nan 0.000 0.521 142 Q N -0.375 119.485 119.800 0.100 0.000 2.389 142 Q HA 0.671 5.010 4.340 -0.002 0.000 0.277 142 Q C -0.607 175.303 176.000 -0.149 0.000 1.082 142 Q CA -0.537 55.240 55.803 -0.043 0.000 0.810 142 Q CB 1.532 30.245 28.738 -0.042 0.000 1.374 142 Q HN 0.176 nan 8.270 nan 0.000 0.422 143 S N 2.065 117.589 115.700 -0.292 0.000 2.525 143 S HA 0.579 5.047 4.470 -0.002 0.000 0.278 143 S C -1.495 172.858 174.600 -0.412 0.000 1.234 143 S CA -0.396 57.685 58.200 -0.198 0.000 1.058 143 S CB 0.274 63.420 63.200 -0.090 0.000 0.983 143 S HN 0.442 nan 8.310 nan 0.000 0.495 144 W N 0.468 121.835 121.300 0.111 0.000 2.936 144 W HA 0.415 5.075 4.660 0.000 0.000 0.338 144 W C -0.343 176.223 176.519 0.079 0.000 1.121 144 W CA -0.811 56.630 57.345 0.160 0.000 1.209 144 W CB 0.869 30.530 29.460 0.334 0.000 1.420 144 W HN 0.285 nan 8.180 nan 0.000 0.516 145 T N 3.530 118.253 114.554 0.282 0.000 2.743 145 T HA 0.352 4.701 4.350 -0.002 0.000 0.293 145 T C -0.837 173.910 174.700 0.077 0.000 0.945 145 T CA -0.387 61.777 62.100 0.106 0.000 1.030 145 T CB 0.290 69.210 68.868 0.087 0.000 0.912 145 T HN 0.246 nan 8.240 nan 0.000 0.483 146 L N 5.432 126.595 121.223 -0.101 0.000 2.276 146 L HA 0.502 4.841 4.340 -0.002 0.000 0.286 146 L C -1.360 175.372 176.870 -0.231 0.000 1.061 146 L CA -0.453 54.237 54.840 -0.249 0.000 0.807 146 L CB -0.008 41.818 42.059 -0.389 0.000 1.177 146 L HN 0.521 nan 8.230 nan 0.000 0.429 147 Y N 4.927 125.107 120.300 -0.200 0.000 2.420 147 Y HA 0.532 5.080 4.550 -0.002 0.000 0.334 147 Y C -0.846 175.029 175.900 -0.042 0.000 1.094 147 Y CA -0.122 57.904 58.100 -0.124 0.000 1.126 147 Y CB 1.661 39.999 38.460 -0.203 0.000 1.217 147 Y HN 0.581 nan 8.280 nan 0.000 0.462 148 Y N 0.861 121.136 120.300 -0.041 0.000 2.470 148 Y HA 0.784 5.333 4.550 -0.002 0.000 0.341 148 Y C -0.576 175.239 175.900 -0.142 0.000 1.021 148 Y CA -0.890 57.083 58.100 -0.212 0.000 1.025 148 Y CB 1.944 40.268 38.460 -0.225 0.000 1.266 148 Y HN 0.713 nan 8.280 nan 0.000 0.448 149 G N 2.732 110.953 108.800 -0.966 0.000 2.441 149 G HA2 0.331 4.290 3.960 -0.002 0.000 0.294 149 G HA3 0.331 4.290 3.960 -0.002 0.000 0.294 149 G C -2.590 171.898 174.900 -0.686 0.000 1.393 149 G CA -0.911 43.751 45.100 -0.729 0.000 0.796 149 G HN 0.472 nan 8.290 nan 0.000 0.494 150 Y N 0.603 120.670 120.300 -0.388 0.000 2.387 150 Y HA 0.588 5.137 4.550 -0.002 0.000 0.330 150 Y C 0.662 176.474 175.900 -0.146 0.000 1.133 150 Y CA -0.676 57.274 58.100 -0.251 0.000 1.152 150 Y CB 2.065 40.414 38.460 -0.186 0.000 1.215 150 Y HN 0.440 nan 8.280 nan 0.000 0.466 151 N N 2.179 120.894 118.700 0.026 0.000 2.762 151 N HA 0.330 5.069 4.740 -0.002 0.000 0.252 151 N C 0.181 175.718 175.510 0.046 0.000 1.269 151 N CA 0.775 53.839 53.050 0.024 0.000 0.799 151 N CB 0.417 38.906 38.487 0.004 0.000 1.173 151 N HN 1.000 nan 8.380 nan 0.000 0.516 152 G N 2.316 111.154 108.800 0.064 0.000 2.514 152 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.265 152 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.265 152 G C 0.731 175.700 174.900 0.116 0.000 1.150 152 G CA 0.362 45.495 45.100 0.055 0.000 0.959 152 G HN 0.723 nan 8.290 nan 0.000 0.556 153 A N -0.122 122.750 122.820 0.087 0.000 2.169 153 A HA 0.584 4.903 4.320 -0.002 0.000 0.212 153 A C 1.509 179.155 177.584 0.103 0.000 1.153 153 A CA 1.677 53.787 52.037 0.121 0.000 0.756 153 A CB -0.128 18.905 19.000 0.054 0.000 0.813 153 A HN 1.170 nan 8.150 nan 0.000 0.471 154 M N 0.882 120.493 119.600 0.019 0.000 2.211 154 M HA 0.230 4.708 4.480 -0.002 0.000 0.356 154 M C -0.761 175.379 176.300 -0.268 0.000 1.216 154 M CA 0.006 55.243 55.300 -0.104 0.000 1.134 154 M CB 0.673 33.253 32.600 -0.032 0.000 1.564 154 M HN 0.327 nan 8.290 nan 0.000 0.463 155 Q N 3.432 122.963 119.800 -0.447 0.000 2.290 155 Q HA 0.511 4.850 4.340 -0.002 0.000 0.259 155 Q C -1.333 174.527 176.000 -0.234 0.000 0.941 155 Q CA -0.735 54.719 55.803 -0.581 0.000 0.912 155 Q CB 2.091 30.500 28.738 -0.548 0.000 1.244 155 Q HN 0.573 nan 8.270 nan 0.000 0.441 156 V N 3.394 123.112 119.914 -0.326 0.000 2.384 156 V HA 0.324 4.443 4.120 -0.002 0.000 0.287 156 V C -1.127 174.853 176.094 -0.191 0.000 1.020 156 V CA -0.817 61.403 62.300 -0.135 0.000 0.850 156 V CB 0.476 32.235 31.823 -0.106 0.000 0.987 156 V HN 0.644 nan 8.190 nan 0.000 0.436 157 Y N 2.410 122.772 120.300 0.104 0.000 2.331 157 Y HA 0.572 5.121 4.550 -0.002 0.000 0.338 157 Y C 0.565 176.440 175.900 -0.042 0.000 0.976 157 Y CA -0.208 57.915 58.100 0.039 0.000 1.137 157 Y CB 2.114 40.589 38.460 0.026 0.000 1.172 157 Y HN 0.589 nan 8.280 nan 0.000 0.478 158 S N 4.831 120.538 115.700 0.012 0.000 2.596 158 S HA 0.565 5.034 4.470 -0.002 0.000 0.318 158 S C -1.323 173.193 174.600 -0.140 0.000 1.097 158 S CA -0.573 57.591 58.200 -0.060 0.000 1.080 158 S CB -0.073 62.976 63.200 -0.252 0.000 0.991 158 S HN 0.414 nan 8.310 nan 0.000 0.471 159 F N 4.276 124.170 119.950 -0.092 0.000 2.390 159 F HA 0.409 4.934 4.527 -0.002 0.000 0.361 159 F C 0.201 176.088 175.800 0.144 0.000 1.124 159 F CA -0.572 57.409 58.000 -0.031 0.000 1.149 159 F CB 1.285 40.071 39.000 -0.357 0.000 1.160 159 F HN 0.235 nan 8.300 nan 0.000 0.501 160 V N 4.201 124.344 119.914 0.381 0.000 2.370 160 V HA 0.567 4.685 4.120 -0.002 0.000 0.279 160 V C 0.418 176.829 176.094 0.528 0.000 1.029 160 V CA -1.214 61.299 62.300 0.354 0.000 0.870 160 V CB 0.980 32.805 31.823 0.004 0.000 0.984 160 V HN 0.875 nan 8.190 nan 0.000 0.451 161 A N 4.007 127.150 122.820 0.538 0.000 2.531 161 A HA 0.170 4.489 4.320 -0.002 0.000 0.236 161 A C 0.960 178.578 177.584 0.057 0.000 1.062 161 A CA 0.088 52.169 52.037 0.074 0.000 0.760 161 A CB 0.124 19.150 19.000 0.043 0.000 0.995 161 A HN 0.916 nan 8.150 nan 0.000 0.501 162 Q N 0.167 119.926 119.800 -0.068 0.000 2.425 162 Q HA 0.063 4.402 4.340 -0.002 0.000 0.204 162 Q C -0.439 175.550 176.000 -0.019 0.000 0.933 162 Q CA 0.796 56.586 55.803 -0.020 0.000 0.939 162 Q CB 0.280 28.993 28.738 -0.043 0.000 1.044 162 Q HN 0.761 nan 8.270 nan 0.000 0.513 163 T N 0.689 115.228 114.554 -0.025 0.000 2.956 163 T HA 0.197 4.546 4.350 -0.002 0.000 0.312 163 T C -0.692 174.042 174.700 0.056 0.000 1.151 163 T CA -0.926 61.175 62.100 0.001 0.000 1.024 163 T CB 1.363 70.220 68.868 -0.018 0.000 1.140 163 T HN 0.031 nan 8.240 nan 0.000 0.473 164 N N 2.268 121.020 118.700 0.086 0.000 2.411 164 N HA 0.070 4.809 4.740 -0.002 0.000 0.261 164 N C -0.371 175.254 175.510 0.191 0.000 1.248 164 N CA 0.575 53.754 53.050 0.216 0.000 0.885 164 N CB 0.529 39.144 38.487 0.214 0.000 1.062 164 N HN 0.496 nan 8.380 nan 0.000 0.471 165 T N 0.838 115.599 114.554 0.345 0.000 3.154 165 T HA 0.147 4.496 4.350 -0.002 0.000 0.381 165 T C 1.457 176.320 174.700 0.272 0.000 1.368 165 T CA -0.649 61.615 62.100 0.273 0.000 1.155 165 T CB 0.264 69.319 68.868 0.311 0.000 1.120 165 T HN 0.506 nan 8.240 nan 0.000 0.570 166 T N -0.678 113.754 114.554 -0.204 0.000 3.067 166 T HA 0.098 4.446 4.350 -0.002 0.000 0.261 166 T C 0.669 175.156 174.700 -0.354 0.000 1.110 166 T CA 0.139 61.724 62.100 -0.859 0.000 1.113 166 T CB 0.085 68.453 68.868 -0.834 0.000 0.917 166 T HN 0.213 nan 8.240 nan 0.000 0.499 167 N N 1.048 119.737 118.700 -0.017 0.000 2.531 167 N HA 0.396 5.135 4.740 -0.002 0.000 0.268 167 N C -2.124 173.546 175.510 0.267 0.000 1.023 167 N CA -0.585 52.524 53.050 0.099 0.000 0.896 167 N CB 1.540 40.050 38.487 0.038 0.000 1.233 167 N HN 0.346 nan 8.380 nan 0.000 0.512 168 Y N 0.835 121.254 120.300 0.198 0.000 2.425 168 Y HA 0.580 5.128 4.550 -0.003 0.000 0.344 168 Y C -0.768 175.256 175.900 0.208 0.000 0.969 168 Y CA -0.787 57.469 58.100 0.261 0.000 1.052 168 Y CB 1.738 40.453 38.460 0.425 0.000 1.215 168 Y HN 0.320 nan 8.280 nan 0.000 0.451 169 S N 4.065 119.512 115.700 -0.422 0.000 2.733 169 S HA 0.853 5.322 4.470 -0.002 0.000 0.294 169 S C -0.646 173.556 174.600 -0.664 0.000 1.149 169 S CA 0.203 58.162 58.200 -0.401 0.000 1.034 169 S CB 0.364 63.472 63.200 -0.153 0.000 1.015 169 S HN 1.232 nan 8.310 nan 0.000 0.486 170 G N 1.909 110.348 108.800 -0.602 0.000 2.749 170 G HA2 0.584 4.543 3.960 -0.002 0.000 0.300 170 G HA3 0.584 4.543 3.960 -0.002 0.000 0.300 170 G C -2.119 172.756 174.900 -0.042 0.000 1.352 170 G CA -0.459 44.452 45.100 -0.316 0.000 0.789 170 G HN 0.530 nan 8.290 nan 0.000 0.509 171 D N -0.510 119.925 120.400 0.058 0.000 2.575 171 D HA 0.319 4.958 4.640 -0.002 0.000 0.250 171 D C 1.122 177.496 176.300 0.124 0.000 1.279 171 D CA -0.519 53.528 54.000 0.077 0.000 0.925 171 D CB 2.054 42.872 40.800 0.030 0.000 1.261 171 D HN 0.049 nan 8.370 nan 0.000 0.567 172 V N 4.365 124.346 119.914 0.112 0.000 2.720 172 V HA -0.147 3.972 4.120 -0.002 0.000 0.256 172 V C 2.486 178.632 176.094 0.086 0.000 1.082 172 V CA 1.005 63.332 62.300 0.045 0.000 1.101 172 V CB -0.312 31.374 31.823 -0.227 0.000 0.693 172 V HN 0.522 nan 8.190 nan 0.000 0.479 173 K N 0.717 121.193 120.400 0.126 0.000 2.160 173 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 173 K C 1.903 178.537 176.600 0.057 0.000 1.047 173 K CA 1.347 57.731 56.287 0.161 0.000 0.930 173 K CB -0.413 32.144 32.500 0.093 0.000 0.720 173 K HN 0.479 nan 8.250 nan 0.000 0.450 174 N N 0.153 118.817 118.700 -0.059 0.000 2.149 174 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 174 N C 1.757 177.029 175.510 -0.396 0.000 1.019 174 N CA 1.123 54.031 53.050 -0.237 0.000 0.857 174 N CB -0.433 37.825 38.487 -0.381 0.000 0.997 174 N HN 0.169 nan 8.380 nan 0.000 0.426 175 F N -0.164 119.543 119.950 -0.404 0.000 2.163 175 F HA 0.026 4.551 4.527 -0.003 0.000 0.297 175 F C 1.930 177.475 175.800 -0.424 0.000 1.094 175 F CA 0.542 58.133 58.000 -0.681 0.000 1.290 175 F CB -0.593 37.749 39.000 -1.097 0.000 1.017 175 F HN -0.101 nan 8.300 nan 0.000 0.483 176 F N 0.830 120.721 119.950 -0.099 0.000 2.161 176 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 176 F C 2.196 177.934 175.800 -0.104 0.000 1.089 176 F CA 1.190 59.086 58.000 -0.174 0.000 1.282 176 F CB -1.077 37.862 39.000 -0.102 0.000 1.010 176 F HN -0.042 nan 8.300 nan 0.000 0.485 177 N N -1.036 117.725 118.700 0.101 0.000 2.244 177 N HA -0.215 4.524 4.740 -0.002 0.000 0.183 177 N C 1.825 177.330 175.510 -0.007 0.000 1.016 177 N CA 0.952 54.024 53.050 0.037 0.000 0.866 177 N CB -0.849 37.642 38.487 0.006 0.000 0.980 177 N HN 0.342 nan 8.380 nan 0.000 0.430 178 Y N 1.644 121.879 120.300 -0.109 0.000 2.145 178 Y HA -0.099 4.450 4.550 -0.001 0.000 0.286 178 Y C 2.075 177.934 175.900 -0.068 0.000 1.145 178 Y CA 1.436 59.485 58.100 -0.084 0.000 1.148 178 Y CB -0.342 38.069 38.460 -0.081 0.000 0.981 178 Y HN -0.031 nan 8.280 nan 0.000 0.507 179 L N -0.048 121.134 121.223 -0.068 0.000 2.093 179 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 179 L C 2.780 179.562 176.870 -0.146 0.000 1.085 179 L CA 1.478 56.175 54.840 -0.238 0.000 0.755 179 L CB -0.656 41.133 42.059 -0.450 0.000 0.904 179 L HN 0.159 nan 8.230 nan 0.000 0.435 180 R N 0.536 121.029 120.500 -0.012 0.000 2.091 180 R HA -0.187 4.151 4.340 -0.002 0.000 0.238 180 R C 1.398 177.654 176.300 -0.073 0.000 1.136 180 R CA 2.085 58.209 56.100 0.040 0.000 0.959 180 R CB -0.181 30.159 30.300 0.068 0.000 0.856 180 R HN 0.337 nan 8.270 nan 0.000 0.437 181 D N -0.522 119.788 120.400 -0.150 0.000 2.333 181 D HA 0.009 4.648 4.640 -0.002 0.000 0.208 181 D C 0.840 176.999 176.300 -0.235 0.000 0.984 181 D CA 0.653 54.551 54.000 -0.169 0.000 0.873 181 D CB 0.110 40.816 40.800 -0.156 0.000 0.935 181 D HN 0.316 nan 8.370 nan 0.000 0.521 182 N N -0.444 118.033 118.700 -0.373 0.000 2.193 182 N HA 0.044 4.783 4.740 -0.002 0.000 0.210 182 N C 0.778 176.136 175.510 -0.254 0.000 1.215 182 N CA 0.144 52.966 53.050 -0.380 0.000 0.901 182 N CB 1.144 39.194 38.487 -0.728 0.000 1.060 182 N HN -0.105 nan 8.380 nan 0.000 0.508 183 K N 0.019 120.287 120.400 -0.221 0.000 2.483 183 K HA 0.285 4.604 4.320 -0.002 0.000 0.206 183 K C 0.455 177.035 176.600 -0.032 0.000 1.086 183 K CA 0.095 56.304 56.287 -0.130 0.000 1.052 183 K CB 0.701 33.075 32.500 -0.211 0.000 0.904 183 K HN 0.117 nan 8.250 nan 0.000 0.557 184 G N 1.124 109.903 108.800 -0.033 0.000 2.160 184 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.251 184 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.251 184 G C -0.348 174.575 174.900 0.038 0.000 1.008 184 G CA 0.410 45.513 45.100 0.005 0.000 0.724 184 G HN 0.362 nan 8.290 nan 0.000 0.514 185 Y N 0.935 121.166 120.300 -0.116 0.000 2.465 185 Y HA 0.441 4.991 4.550 -0.001 0.000 0.331 185 Y C 0.670 176.481 175.900 -0.149 0.000 1.102 185 Y CA -0.763 57.230 58.100 -0.178 0.000 1.358 185 Y CB 0.658 38.967 38.460 -0.253 0.000 1.213 185 Y HN 0.127 nan 8.280 nan 0.000 0.525 186 N N 5.227 123.526 118.700 -0.668 0.000 2.895 186 N HA 0.137 4.876 4.740 -0.002 0.000 0.277 186 N C 0.578 175.682 175.510 -0.676 0.000 1.185 186 N CA 0.561 53.304 53.050 -0.511 0.000 1.106 186 N CB 0.101 38.399 38.487 -0.315 0.000 1.422 186 N HN 0.796 nan 8.380 nan 0.000 0.521 187 A N 2.143 124.679 122.820 -0.473 0.000 2.070 187 A HA -0.039 4.279 4.320 -0.002 0.000 0.220 187 A C 2.101 179.516 177.584 -0.282 0.000 1.159 187 A CA 1.467 53.319 52.037 -0.309 0.000 0.656 187 A CB -0.482 18.480 19.000 -0.063 0.000 0.800 187 A HN 0.591 nan 8.150 nan 0.000 0.453 188 A N -0.954 121.723 122.820 -0.237 0.000 2.015 188 A HA 0.222 4.541 4.320 -0.002 0.000 0.219 188 A C 2.081 179.523 177.584 -0.237 0.000 1.163 188 A CA 1.677 53.595 52.037 -0.199 0.000 0.646 188 A CB -0.630 18.287 19.000 -0.139 0.000 0.806 188 A HN 0.757 nan 8.150 nan 0.000 0.448 189 G N -2.135 106.513 108.800 -0.254 0.000 3.062 189 G HA2 0.248 4.207 3.960 -0.002 0.000 0.228 189 G HA3 0.248 4.207 3.960 -0.002 0.000 0.228 189 G C 0.407 175.168 174.900 -0.231 0.000 1.094 189 G CA -0.198 44.775 45.100 -0.211 0.000 0.782 189 G HN 0.327 nan 8.290 nan 0.000 0.541 190 Q N 0.608 120.216 119.800 -0.320 0.000 2.278 190 Q HA 0.374 4.713 4.340 -0.002 0.000 0.257 190 Q C -1.332 174.519 176.000 -0.249 0.000 0.928 190 Q CA -0.436 55.245 55.803 -0.203 0.000 0.932 190 Q CB 1.698 30.273 28.738 -0.272 0.000 1.221 190 Q HN 0.375 nan 8.270 nan 0.000 0.434 191 Y N 0.152 120.416 120.300 -0.060 0.000 2.334 191 Y HA 0.238 4.787 4.550 -0.002 0.000 0.328 191 Y C 0.449 176.336 175.900 -0.023 0.000 1.130 191 Y CA -0.760 57.312 58.100 -0.046 0.000 1.163 191 Y CB 1.240 39.694 38.460 -0.010 0.000 1.207 191 Y HN 0.228 nan 8.280 nan 0.000 0.471 192 V N 5.416 125.393 119.914 0.106 0.000 2.389 192 V HA 0.041 4.160 4.120 -0.002 0.000 0.264 192 V C 0.818 177.016 176.094 0.173 0.000 1.049 192 V CA 0.063 62.425 62.300 0.103 0.000 0.932 192 V CB 0.330 32.178 31.823 0.041 0.000 1.011 192 V HN 0.823 nan 8.190 nan 0.000 0.475 193 L N 3.592 124.937 121.223 0.203 0.000 2.249 193 L HA 0.164 4.502 4.340 -0.002 0.000 0.207 193 L C 0.989 177.996 176.870 0.228 0.000 1.090 193 L CA 0.662 55.621 54.840 0.198 0.000 0.802 193 L CB 0.092 42.269 42.059 0.197 0.000 0.947 193 L HN 0.816 nan 8.230 nan 0.000 0.453 194 S N -2.441 113.425 115.700 0.277 0.000 2.596 194 S HA 0.515 4.984 4.470 -0.002 0.000 0.270 194 S C -1.545 173.274 174.600 0.365 0.000 1.155 194 S CA -0.605 57.780 58.200 0.309 0.000 0.827 194 S CB 2.437 65.844 63.200 0.345 0.000 1.130 194 S HN 0.029 nan 8.310 nan 0.000 0.467 195 Y N 1.442 121.893 120.300 0.253 0.000 2.379 195 Y HA 0.432 4.981 4.550 -0.002 0.000 0.342 195 Y C -1.212 174.929 175.900 0.402 0.000 1.126 195 Y CA -0.752 57.545 58.100 0.329 0.000 1.310 195 Y CB 0.749 39.397 38.460 0.313 0.000 1.115 195 Y HN 0.924 nan 8.280 nan 0.000 0.505 196 Q N 3.766 123.938 119.800 0.621 0.000 2.458 196 Q HA 0.671 5.010 4.340 -0.002 0.000 0.282 196 Q C -1.888 174.271 176.000 0.264 0.000 1.106 196 Q CA -1.200 54.795 55.803 0.320 0.000 0.814 196 Q CB 3.648 32.564 28.738 0.297 0.000 1.425 196 Q HN 0.494 nan 8.270 nan 0.000 0.437 197 F N -0.388 119.315 119.950 -0.412 0.000 2.604 197 F HA 0.694 5.219 4.527 -0.003 0.000 0.316 197 F C -0.602 174.886 175.800 -0.521 0.000 1.136 197 F CA 0.006 57.630 58.000 -0.627 0.000 0.989 197 F CB 1.720 39.905 39.000 -1.359 0.000 1.258 197 F HN 0.657 nan 8.300 nan 0.000 0.451 198 G N 2.082 110.246 108.800 -1.061 0.000 2.474 198 G HA2 0.465 4.424 3.960 -0.002 0.000 0.234 198 G HA3 0.465 4.424 3.960 -0.002 0.000 0.234 198 G C -1.590 172.941 174.900 -0.615 0.000 1.204 198 G CA -0.096 44.545 45.100 -0.765 0.000 0.939 198 G HN 0.735 nan 8.290 nan 0.000 0.491 199 T N 0.210 114.572 114.554 -0.319 0.000 2.921 199 T HA 0.581 4.930 4.350 -0.002 0.000 0.297 199 T C -1.514 173.163 174.700 -0.038 0.000 1.013 199 T CA -0.344 61.658 62.100 -0.164 0.000 0.990 199 T CB 1.671 70.494 68.868 -0.074 0.000 1.023 199 T HN 0.365 nan 8.240 nan 0.000 0.447 200 E N 5.767 125.902 120.200 -0.109 0.000 2.055 200 E HA 0.364 4.713 4.350 -0.002 0.000 0.274 200 E C -2.435 173.948 176.600 -0.361 0.000 0.949 200 E CA -1.969 54.291 56.400 -0.233 0.000 0.775 200 E CB 1.436 30.971 29.700 -0.275 0.000 1.097 200 E HN 0.427 nan 8.360 nan 0.000 0.404 201 P HA 0.245 nan 4.420 nan 0.000 0.290 201 P C -0.634 176.222 177.300 -0.740 0.000 1.283 201 P CA -0.414 62.240 63.100 -0.742 0.000 0.869 201 P CB 0.956 31.669 31.700 -1.645 0.000 1.100 202 F N -0.680 119.018 119.950 -0.419 0.000 2.539 202 F HA 0.221 4.746 4.527 -0.002 0.000 0.277 202 F C 1.336 177.044 175.800 -0.153 0.000 0.925 202 F CA 0.955 58.785 58.000 -0.284 0.000 1.193 202 F CB -0.418 38.491 39.000 -0.152 0.000 1.128 202 F HN 0.268 nan 8.300 nan 0.000 0.740 203 T N -2.006 112.679 114.554 0.218 0.000 2.843 203 T HA 0.730 5.079 4.350 -0.002 0.000 0.302 203 T C -0.140 174.822 174.700 0.436 0.000 1.232 203 T CA -0.445 61.828 62.100 0.289 0.000 1.009 203 T CB 1.639 70.624 68.868 0.196 0.000 1.254 203 T HN 0.910 nan 8.240 nan 0.000 0.504 204 G N 0.582 109.626 108.800 0.406 0.000 2.396 204 G HA2 0.294 4.253 3.960 -0.002 0.000 0.254 204 G HA3 0.294 4.253 3.960 -0.002 0.000 0.254 204 G C -0.838 174.130 174.900 0.113 0.000 1.248 204 G CA -0.380 44.875 45.100 0.259 0.000 1.033 204 G HN 1.333 nan 8.290 nan 0.000 0.502 205 S N -0.233 115.327 115.700 -0.234 0.000 2.561 205 S HA 0.858 5.327 4.470 -0.002 0.000 0.303 205 S C 0.265 174.328 174.600 -0.895 0.000 1.110 205 S CA 0.183 58.057 58.200 -0.543 0.000 1.034 205 S CB 1.538 64.572 63.200 -0.276 0.000 1.010 205 S HN 1.976 nan 8.310 nan 0.000 0.482 206 G N 0.945 108.844 108.800 -1.502 0.000 2.718 206 G HA2 0.624 4.583 3.960 -0.002 0.000 0.295 206 G HA3 0.624 4.583 3.960 -0.002 0.000 0.295 206 G C -1.495 172.948 174.900 -0.762 0.000 1.421 206 G CA -0.523 43.914 45.100 -1.104 0.000 0.902 206 G HN 0.500 nan 8.290 nan 0.000 0.501 207 T N 1.194 115.603 114.554 -0.242 0.000 2.890 207 T HA 0.381 4.730 4.350 -0.002 0.000 0.295 207 T C -0.872 173.634 174.700 -0.323 0.000 0.993 207 T CA -0.342 61.636 62.100 -0.204 0.000 0.979 207 T CB 1.370 70.139 68.868 -0.165 0.000 0.967 207 T HN 0.508 nan 8.240 nan 0.000 0.441 208 L N 4.478 125.405 121.223 -0.494 0.000 2.261 208 L HA 0.546 4.885 4.340 -0.002 0.000 0.289 208 L C -0.114 176.498 176.870 -0.430 0.000 1.059 208 L CA -0.349 54.016 54.840 -0.792 0.000 0.816 208 L CB 0.338 41.860 42.059 -0.895 0.000 1.191 208 L HN 0.476 nan 8.230 nan 0.000 0.431 209 N N 3.778 122.306 118.700 -0.287 0.000 2.439 209 N HA 0.313 5.052 4.740 -0.002 0.000 0.249 209 N C -1.256 174.160 175.510 -0.156 0.000 1.003 209 N CA -0.377 52.556 53.050 -0.194 0.000 0.942 209 N CB 1.112 39.521 38.487 -0.130 0.000 1.115 209 N HN 0.389 nan 8.380 nan 0.000 0.505 210 V N 4.103 123.829 119.914 -0.314 0.000 2.270 210 V HA 0.314 4.433 4.120 -0.002 0.000 0.263 210 V C 1.325 177.391 176.094 -0.048 0.000 1.066 210 V CA -0.375 61.801 62.300 -0.206 0.000 0.857 210 V CB 0.117 31.571 31.823 -0.616 0.000 1.099 210 V HN 0.874 nan 8.190 nan 0.000 0.476 211 A N 3.598 126.445 122.820 0.045 0.000 1.933 211 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 211 A C 1.211 178.849 177.584 0.089 0.000 1.175 211 A CA 1.621 53.691 52.037 0.054 0.000 0.628 211 A CB 0.055 19.080 19.000 0.042 0.000 0.814 211 A HN 0.769 nan 8.150 nan 0.000 0.444 212 S N -3.355 112.427 115.700 0.136 0.000 2.548 212 S HA 0.467 4.936 4.470 -0.002 0.000 0.278 212 S C -2.312 172.445 174.600 0.263 0.000 1.150 212 S CA -0.421 57.873 58.200 0.158 0.000 0.907 212 S CB 0.936 64.189 63.200 0.089 0.000 1.108 212 S HN 0.655 nan 8.310 nan 0.000 0.459 213 W N 4.299 125.638 121.300 0.065 0.000 3.132 213 W HA 0.588 5.246 4.660 -0.003 0.000 0.337 213 W C -0.816 175.749 176.519 0.077 0.000 1.082 213 W CA -0.178 57.201 57.345 0.057 0.000 1.242 213 W CB 1.494 31.040 29.460 0.144 0.000 1.354 213 W HN 0.790 nan 8.180 nan 0.000 0.461 214 T N 2.171 116.341 114.554 -0.640 0.000 2.907 214 T HA 0.945 5.294 4.350 -0.002 0.000 0.292 214 T C -0.801 173.337 174.700 -0.938 0.000 1.043 214 T CA -0.615 61.153 62.100 -0.554 0.000 1.003 214 T CB 1.893 70.626 68.868 -0.225 0.000 1.084 214 T HN 1.227 nan 8.240 nan 0.000 0.483 215 A N 1.317 123.724 122.820 -0.690 0.000 2.577 215 A HA 0.857 5.176 4.320 -0.002 0.000 0.297 215 A C -0.431 176.922 177.584 -0.385 0.000 1.060 215 A CA -0.485 51.138 52.037 -0.690 0.000 0.697 215 A CB 1.166 19.402 19.000 -1.274 0.000 1.281 215 A HN 1.995 nan 8.150 nan 0.000 0.402 216 S N 0.427 116.024 115.700 -0.172 0.000 2.596 216 S HA 0.821 5.290 4.470 -0.002 0.000 0.270 216 S C -1.171 173.500 174.600 0.119 0.000 1.155 216 S CA -0.659 57.517 58.200 -0.042 0.000 0.827 216 S CB 1.098 64.283 63.200 -0.025 0.000 1.130 216 S HN 0.860 nan 8.310 nan 0.000 0.467 217 I N 2.399 123.039 120.570 0.117 0.000 2.382 217 I HA 0.430 4.599 4.170 -0.002 0.000 0.286 217 I C -0.521 175.643 176.117 0.079 0.000 1.002 217 I CA -0.687 60.697 61.300 0.140 0.000 1.135 217 I CB 1.496 39.593 38.000 0.161 0.000 1.288 217 I HN 0.599 nan 8.210 nan 0.000 0.448 218 N N 0.000 118.740 118.700 0.066 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 218 N CA 0.000 53.075 53.050 0.042 0.000 0.885 218 N CB 0.000 38.508 38.487 0.035 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667