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 3c5s_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 1.325 121.884 120.570 -0.019 0.000 2.598 2 I HA 0.110 4.279 4.170 -0.001 0.000 0.284 2 I C 0.297 176.438 176.117 0.040 0.000 1.140 2 I CA -0.131 61.143 61.300 -0.043 0.000 1.420 2 I CB 0.619 38.475 38.000 -0.240 0.000 1.387 2 I HN 0.050 nan 8.210 nan 0.000 0.553 3 V N 7.892 127.828 119.914 0.037 0.000 2.407 3 V HA 0.330 4.450 4.120 -0.001 0.000 0.278 3 V C 0.287 176.430 176.094 0.082 0.000 1.037 3 V CA -0.530 61.807 62.300 0.062 0.000 0.900 3 V CB 1.344 33.194 31.823 0.045 0.000 0.983 3 V HN 0.553 nan 8.190 nan 0.000 0.459 4 M N 4.072 123.738 119.600 0.109 0.000 2.114 4 M HA 0.405 4.884 4.480 -0.001 0.000 0.332 4 M C -0.270 176.103 176.300 0.121 0.000 1.014 4 M CA -0.193 55.185 55.300 0.130 0.000 0.956 4 M CB 1.307 33.994 32.600 0.145 0.000 1.551 4 M HN 0.529 nan 8.290 nan 0.000 0.427 5 T N 3.985 118.605 114.554 0.110 0.000 2.758 5 T HA 0.584 4.934 4.350 -0.001 0.000 0.285 5 T C -0.032 174.738 174.700 0.117 0.000 0.981 5 T CA -0.629 61.530 62.100 0.097 0.000 0.965 5 T CB 1.572 70.480 68.868 0.066 0.000 0.927 5 T HN 0.509 nan 8.240 nan 0.000 0.448 6 Q N 1.062 120.932 119.800 0.117 0.000 2.413 6 Q HA 0.705 5.044 4.340 -0.001 0.000 0.276 6 Q C -0.652 175.393 176.000 0.075 0.000 1.099 6 Q CA -1.152 54.728 55.803 0.129 0.000 0.814 6 Q CB 2.551 31.384 28.738 0.157 0.000 1.379 6 Q HN 0.790 nan 8.270 nan 0.000 0.436 7 A N 0.661 123.522 122.820 0.069 0.000 2.407 7 A HA 0.476 4.795 4.320 -0.001 0.000 0.248 7 A C 0.847 178.398 177.584 -0.054 0.000 1.082 7 A CA 0.509 52.565 52.037 0.032 0.000 0.785 7 A CB 0.419 19.457 19.000 0.064 0.000 1.020 7 A HN 0.916 nan 8.150 nan 0.000 0.489 8 A N 1.419 124.142 122.820 -0.162 0.000 1.968 8 A HA 0.374 4.694 4.320 -0.001 0.000 0.217 8 A C 0.225 177.285 177.584 -0.873 0.000 1.169 8 A CA 0.958 52.659 52.037 -0.561 0.000 0.638 8 A CB -0.306 18.238 19.000 -0.759 0.000 0.812 8 A HN 0.772 nan 8.150 nan 0.000 0.446 9 F N -1.327 118.648 119.950 0.042 0.000 2.601 9 F HA 0.477 5.004 4.527 -0.001 0.000 0.309 9 F C 0.527 176.355 175.800 0.046 0.000 1.089 9 F CA -0.847 57.183 58.000 0.049 0.000 0.940 9 F CB 1.243 40.270 39.000 0.044 0.000 1.273 9 F HN 0.011 nan 8.300 nan 0.000 0.450 10 S N 1.018 116.853 115.700 0.224 0.000 2.600 10 S HA 0.339 4.808 4.470 -0.001 0.000 0.265 10 S C -0.121 174.562 174.600 0.138 0.000 1.325 10 S CA -0.874 57.406 58.200 0.133 0.000 1.002 10 S CB 0.404 63.648 63.200 0.072 0.000 0.921 10 S HN 0.544 nan 8.310 nan 0.000 0.554 11 N N 2.178 120.930 118.700 0.087 0.000 2.479 11 N HA 0.316 5.056 4.740 -0.001 0.000 0.257 11 N C -2.661 172.901 175.510 0.086 0.000 1.232 11 N CA -1.334 51.761 53.050 0.075 0.000 0.920 11 N CB -0.482 38.034 38.487 0.049 0.000 1.105 11 N HN 0.475 nan 8.380 nan 0.000 0.444 12 P HA 0.016 nan 4.420 nan 0.000 0.268 12 P C -0.542 176.807 177.300 0.082 0.000 1.205 12 P CA -0.154 63.027 63.100 0.135 0.000 0.771 12 P CB 0.650 32.487 31.700 0.228 0.000 0.858 13 V N 2.937 122.885 119.914 0.057 0.000 2.531 13 V HA 0.409 4.529 4.120 -0.001 0.000 0.301 13 V C -0.449 175.642 176.094 -0.005 0.000 1.034 13 V CA -0.339 61.970 62.300 0.014 0.000 0.865 13 V CB 1.731 33.547 31.823 -0.011 0.000 0.995 13 V HN 0.438 nan 8.190 nan 0.000 0.424 14 T N 7.318 121.862 114.554 -0.017 0.000 2.916 14 T HA 0.282 4.631 4.350 -0.001 0.000 0.303 14 T C 0.229 174.904 174.700 -0.042 0.000 1.025 14 T CA 0.112 62.190 62.100 -0.036 0.000 1.142 14 T CB 0.730 69.578 68.868 -0.033 0.000 0.947 14 T HN 0.808 nan 8.240 nan 0.000 0.544 15 L N 2.685 123.879 121.223 -0.048 0.000 2.543 15 L HA 0.287 4.626 4.340 -0.001 0.000 0.285 15 L C 1.442 178.285 176.870 -0.045 0.000 1.236 15 L CA 1.323 56.136 54.840 -0.045 0.000 0.871 15 L CB -0.075 41.957 42.059 -0.045 0.000 1.121 15 L HN 1.015 nan 8.230 nan 0.000 0.501 16 G N 1.494 110.265 108.800 -0.049 0.000 2.199 16 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 16 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 16 G C 0.273 175.141 174.900 -0.053 0.000 0.982 16 G CA 0.496 45.567 45.100 -0.048 0.000 0.632 16 G HN 0.964 nan 8.290 nan 0.000 0.529 17 T N -1.831 112.690 114.554 -0.055 0.000 2.922 17 T HA 0.748 5.098 4.350 -0.001 0.000 0.281 17 T C 0.222 174.875 174.700 -0.077 0.000 1.005 17 T CA 0.394 62.460 62.100 -0.057 0.000 0.982 17 T CB 1.987 70.830 68.868 -0.042 0.000 1.158 17 T HN 0.497 nan 8.240 nan 0.000 0.566 18 S N 0.400 116.054 115.700 -0.077 0.000 2.541 18 S HA 0.722 5.192 4.470 -0.001 0.000 0.283 18 S C -0.047 174.493 174.600 -0.101 0.000 1.196 18 S CA -0.754 57.385 58.200 -0.102 0.000 1.062 18 S CB 0.915 64.062 63.200 -0.090 0.000 1.009 18 S HN 1.065 nan 8.310 nan 0.000 0.502 19 A N 1.900 124.636 122.820 -0.140 0.000 2.330 19 A HA 0.856 5.176 4.320 -0.001 0.000 0.329 19 A C -0.281 177.208 177.584 -0.158 0.000 1.135 19 A CA -0.711 51.243 52.037 -0.138 0.000 0.817 19 A CB 1.481 20.382 19.000 -0.166 0.000 1.269 19 A HN 0.614 nan 8.150 nan 0.000 0.469 20 S N 0.395 116.015 115.700 -0.134 0.000 2.677 20 S HA 0.613 5.082 4.470 -0.001 0.000 0.283 20 S C -1.306 173.222 174.600 -0.119 0.000 1.159 20 S CA -0.361 57.763 58.200 -0.127 0.000 1.001 20 S CB 0.221 63.379 63.200 -0.070 0.000 1.032 20 S HN 0.509 nan 8.310 nan 0.000 0.487 21 I N 3.245 123.708 120.570 -0.178 0.000 2.418 21 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 21 I C 0.274 176.403 176.117 0.019 0.000 1.008 21 I CA -0.456 60.770 61.300 -0.123 0.000 1.104 21 I CB 2.015 39.852 38.000 -0.273 0.000 1.264 21 I HN 0.505 nan 8.210 nan 0.000 0.438 22 S N 5.068 120.855 115.700 0.144 0.000 2.601 22 S HA 0.493 4.963 4.470 -0.001 0.000 0.271 22 S C -0.728 174.123 174.600 0.419 0.000 1.305 22 S CA -0.299 58.046 58.200 0.242 0.000 1.022 22 S CB 1.084 64.365 63.200 0.136 0.000 0.940 22 S HN 0.762 nan 8.310 nan 0.000 0.525 23 c N 4.649 123.510 118.600 0.436 0.000 2.686 23 c HA 0.735 5.305 4.570 -0.001 0.000 0.318 23 c C -0.776 173.434 174.090 0.199 0.000 1.160 23 c CA -0.710 55.833 56.329 0.357 0.000 1.396 23 c CB 1.176 43.882 42.510 0.326 0.000 1.924 23 c HN 1.075 nan 8.230 nan 0.000 0.471 24 R N 3.272 123.842 120.500 0.117 0.000 2.534 24 R HA 0.644 4.983 4.340 -0.001 0.000 0.301 24 R C -0.864 175.485 176.300 0.082 0.000 0.961 24 R CA -0.014 56.078 56.100 -0.013 0.000 0.871 24 R CB 1.843 32.125 30.300 -0.029 0.000 1.170 24 R HN 0.796 nan 8.270 nan 0.000 0.446 25 S N 1.099 116.843 115.700 0.074 0.000 2.489 25 S HA 0.112 4.582 4.470 -0.001 0.000 0.291 25 S C 0.724 175.346 174.600 0.037 0.000 1.151 25 S CA -0.587 57.696 58.200 0.137 0.000 1.082 25 S CB 1.331 64.706 63.200 0.290 0.000 1.019 25 S HN 0.700 nan 8.310 nan 0.000 0.492 26 S N 2.756 118.472 115.700 0.026 0.000 2.786 26 S HA 0.072 4.541 4.470 -0.001 0.000 0.223 26 S C 0.917 175.511 174.600 -0.011 0.000 0.956 26 S CA 0.442 58.643 58.200 0.002 0.000 0.961 26 S CB -0.507 62.695 63.200 0.003 0.000 0.784 26 S HN 0.788 nan 8.310 nan 0.000 0.519 27 S N 0.130 115.863 115.700 0.056 0.000 2.648 27 S HA 0.067 4.537 4.470 -0.001 0.000 0.270 27 S C 0.866 175.489 174.600 0.039 0.000 1.080 27 S CA 0.206 58.429 58.200 0.038 0.000 1.159 27 S CB -0.405 62.811 63.200 0.027 0.000 1.091 27 S HN 0.531 nan 8.310 nan 0.000 0.605 28 D N 2.490 122.925 120.400 0.058 0.000 2.403 28 D HA 0.198 4.838 4.640 -0.001 0.000 0.227 28 D C 1.536 177.848 176.300 0.021 0.000 0.995 28 D CA 0.894 54.924 54.000 0.051 0.000 0.928 28 D CB -1.183 39.670 40.800 0.088 0.000 0.887 28 D HN 0.737 nan 8.370 nan 0.000 0.529 29 G N -0.044 108.766 108.800 0.016 0.000 2.168 29 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.257 29 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.257 29 G C 0.116 174.980 174.900 -0.060 0.000 0.997 29 G CA 0.397 45.491 45.100 -0.010 0.000 0.708 29 G HN 0.488 nan 8.290 nan 0.000 0.520 30 I N 0.530 121.037 120.570 -0.105 0.000 2.437 30 I HA 0.465 4.634 4.170 -0.001 0.000 0.298 30 I C 0.193 176.090 176.117 -0.368 0.000 0.984 30 I CA -0.644 60.452 61.300 -0.340 0.000 1.214 30 I CB 2.009 39.624 38.000 -0.642 0.000 1.365 30 I HN -0.016 nan 8.210 nan 0.000 0.469 31 T N 4.684 118.979 114.554 -0.432 0.000 2.791 31 T HA 0.343 4.692 4.350 -0.001 0.000 0.288 31 T C -0.524 173.922 174.700 -0.424 0.000 0.999 31 T CA -0.266 61.679 62.100 -0.258 0.000 0.952 31 T CB 0.215 69.016 68.868 -0.112 0.000 0.938 31 T HN 0.216 nan 8.240 nan 0.000 0.444 32 Y N 3.729 123.947 120.300 -0.138 0.000 2.767 32 Y HA 0.374 4.924 4.550 -0.001 0.000 0.354 32 Y C 0.242 176.138 175.900 -0.007 0.000 1.292 32 Y CA -0.700 57.369 58.100 -0.051 0.000 1.749 32 Y CB 0.114 38.599 38.460 0.041 0.000 1.841 32 Y HN 0.318 nan 8.280 nan 0.000 0.454 33 L N 2.042 123.143 121.223 -0.203 0.000 2.365 33 L HA 0.545 4.884 4.340 -0.001 0.000 0.273 33 L C -1.729 174.879 176.870 -0.437 0.000 1.000 33 L CA -0.799 53.834 54.840 -0.345 0.000 0.819 33 L CB 1.574 43.152 42.059 -0.801 0.000 1.284 33 L HN 0.238 nan 8.230 nan 0.000 0.418 34 Y N 2.429 122.545 120.300 -0.307 0.000 2.499 34 Y HA 0.441 4.990 4.550 -0.001 0.000 0.347 34 Y C -0.950 174.675 175.900 -0.459 0.000 0.987 34 Y CA -0.438 57.497 58.100 -0.275 0.000 1.044 34 Y CB 1.965 40.334 38.460 -0.151 0.000 1.245 34 Y HN 0.538 nan 8.280 nan 0.000 0.461 35 W N 2.085 123.295 121.300 -0.151 0.000 2.702 35 W HA 0.652 5.312 4.660 -0.001 0.000 0.331 35 W C -1.535 174.758 176.519 -0.377 0.000 1.049 35 W CA -0.740 56.553 57.345 -0.086 0.000 1.230 35 W CB 1.392 30.854 29.460 0.003 0.000 1.408 35 W HN 0.340 nan 8.180 nan 0.000 0.492 36 Y N 2.822 123.379 120.300 0.429 0.000 2.499 36 Y HA 0.597 5.146 4.550 -0.001 0.000 0.347 36 Y C -0.610 175.334 175.900 0.074 0.000 0.987 36 Y CA -1.357 56.852 58.100 0.182 0.000 1.044 36 Y CB 1.702 40.259 38.460 0.162 0.000 1.245 36 Y HN 0.137 nan 8.280 nan 0.000 0.461 37 L N 3.124 124.239 121.223 -0.181 0.000 2.313 37 L HA 0.504 4.843 4.340 -0.001 0.000 0.283 37 L C -0.845 175.833 176.870 -0.321 0.000 1.013 37 L CA -0.615 53.944 54.840 -0.469 0.000 0.816 37 L CB 1.729 43.354 42.059 -0.723 0.000 1.236 37 L HN 0.741 nan 8.230 nan 0.000 0.419 38 Q N 4.703 124.425 119.800 -0.129 0.000 2.394 38 Q HA 0.365 4.705 4.340 -0.001 0.000 0.259 38 Q C -0.958 175.018 176.000 -0.040 0.000 1.021 38 Q CA -0.551 55.247 55.803 -0.009 0.000 0.805 38 Q CB 0.821 29.634 28.738 0.125 0.000 1.226 38 Q HN 0.590 nan 8.270 nan 0.000 0.476 39 K N 4.207 124.610 120.400 0.005 0.000 2.202 39 K HA 0.304 4.623 4.320 -0.001 0.000 0.264 39 K C -2.279 174.341 176.600 0.033 0.000 1.010 39 K CA -1.718 54.581 56.287 0.021 0.000 0.940 39 K CB 0.477 33.013 32.500 0.060 0.000 0.983 39 K HN 0.497 nan 8.250 nan 0.000 0.475 40 P HA -0.061 nan 4.420 nan 0.000 0.267 40 P C 0.487 177.804 177.300 0.029 0.000 1.205 40 P CA 0.585 63.706 63.100 0.035 0.000 0.765 40 P CB 0.515 32.237 31.700 0.036 0.000 0.828 41 G N 1.866 110.682 108.800 0.026 0.000 2.176 41 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 41 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 41 G C -0.070 174.841 174.900 0.019 0.000 0.979 41 G CA 0.024 45.135 45.100 0.019 0.000 0.641 41 G HN 0.592 nan 8.290 nan 0.000 0.530 42 Q N -0.300 119.516 119.800 0.027 0.000 2.544 42 Q HA 0.731 5.070 4.340 -0.001 0.000 0.291 42 Q C 0.238 176.259 176.000 0.035 0.000 1.068 42 Q CA -0.072 55.751 55.803 0.032 0.000 0.785 42 Q CB 1.547 30.313 28.738 0.046 0.000 1.481 42 Q HN 0.643 nan 8.270 nan 0.000 0.430 43 S N -0.370 115.351 115.700 0.036 0.000 2.632 43 S HA 0.682 5.151 4.470 -0.001 0.000 0.271 43 S C -2.366 172.268 174.600 0.056 0.000 1.260 43 S CA -1.261 56.951 58.200 0.020 0.000 1.010 43 S CB 0.338 63.539 63.200 0.001 0.000 0.965 43 S HN 0.296 nan 8.310 nan 0.000 0.534 44 P HA 0.166 nan 4.420 nan 0.000 0.266 44 P C -0.527 176.839 177.300 0.111 0.000 1.195 44 P CA 0.237 63.343 63.100 0.010 0.000 0.768 44 P CB 0.094 31.719 31.700 -0.126 0.000 0.838 45 H N 1.186 120.338 119.070 0.136 0.000 2.768 45 H HA 0.415 4.971 4.556 -0.001 0.000 0.371 45 H C -0.855 174.646 175.328 0.289 0.000 1.151 45 H CA -1.413 54.733 56.048 0.163 0.000 1.165 45 H CB 0.879 30.682 29.762 0.068 0.000 1.722 45 H HN 0.198 nan 8.280 nan 0.000 0.543 46 L N 2.371 123.815 121.223 0.369 0.000 2.499 46 L HA -0.025 4.315 4.340 -0.001 0.000 0.273 46 L C 0.286 177.220 176.870 0.106 0.000 1.195 46 L CA 0.104 55.046 54.840 0.170 0.000 0.882 46 L CB 0.063 42.239 42.059 0.195 0.000 1.133 46 L HN 0.737 nan 8.230 nan 0.000 0.483 47 L N 5.602 126.803 121.223 -0.038 0.000 2.435 47 L HA 0.499 4.839 4.340 -0.001 0.000 0.195 47 L C 0.137 177.020 176.870 0.022 0.000 1.072 47 L CA 0.743 55.567 54.840 -0.027 0.000 0.833 47 L CB 0.313 42.326 42.059 -0.076 0.000 1.081 47 L HN 0.584 nan 8.230 nan 0.000 0.485 48 I N -0.916 119.685 120.570 0.052 0.000 2.722 48 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 48 I C -1.519 174.593 176.117 -0.009 0.000 1.161 48 I CA -0.878 60.443 61.300 0.034 0.000 1.032 48 I CB 2.164 40.232 38.000 0.112 0.000 1.244 48 I HN 0.044 nan 8.210 nan 0.000 0.421 49 Y N 1.666 121.839 120.300 -0.212 0.000 2.524 49 Y HA 0.553 5.103 4.550 -0.001 0.000 0.344 49 Y C 0.273 175.884 175.900 -0.482 0.000 1.012 49 Y CA -1.318 56.463 58.100 -0.531 0.000 1.068 49 Y CB 0.637 38.880 38.460 -0.361 0.000 1.249 49 Y HN 0.634 nan 8.280 nan 0.000 0.468 50 H N 2.997 121.620 119.070 -0.746 0.000 2.655 50 H HA -0.248 4.307 4.556 -0.001 0.000 0.313 50 H C 0.611 175.669 175.328 -0.450 0.000 1.141 50 H CA 0.532 56.241 56.048 -0.564 0.000 1.138 50 H CB -0.617 28.923 29.762 -0.372 0.000 1.446 50 H HN 0.889 nan 8.280 nan 0.000 0.415 51 L N -0.908 120.127 121.223 -0.314 0.000 3.271 51 L HA -0.364 3.975 4.340 -0.001 0.000 0.385 51 L C 1.442 178.263 176.870 -0.081 0.000 0.696 51 L CA 2.845 57.571 54.840 -0.191 0.000 3.118 51 L CB -1.606 40.352 42.059 -0.167 0.000 0.639 51 L HN 0.564 nan 8.230 nan 0.000 0.752 52 S N -2.070 113.537 115.700 -0.154 0.000 2.817 52 S HA 0.407 4.876 4.470 -0.001 0.000 0.262 52 S C 0.255 174.729 174.600 -0.210 0.000 1.051 52 S CA -0.107 58.021 58.200 -0.121 0.000 1.185 52 S CB -0.166 62.983 63.200 -0.086 0.000 1.152 52 S HN 0.509 nan 8.310 nan 0.000 0.653 53 N N 2.116 120.563 118.700 -0.422 0.000 2.426 53 N HA 0.390 5.130 4.740 -0.001 0.000 0.275 53 N C -1.284 173.912 175.510 -0.523 0.000 1.019 53 N CA -0.453 52.227 53.050 -0.617 0.000 0.941 53 N CB 1.450 39.179 38.487 -1.263 0.000 1.123 53 N HN 0.156 nan 8.380 nan 0.000 0.486 54 L N 1.920 123.014 121.223 -0.216 0.000 2.380 54 L HA 0.230 4.570 4.340 -0.001 0.000 0.273 54 L C 0.757 177.686 176.870 0.100 0.000 1.138 54 L CA -0.092 54.722 54.840 -0.042 0.000 0.832 54 L CB 0.511 42.578 42.059 0.013 0.000 1.124 54 L HN 0.566 nan 8.230 nan 0.000 0.454 55 A N 2.534 125.453 122.820 0.166 0.000 2.351 55 A HA 0.515 4.834 4.320 -0.001 0.000 0.257 55 A C 0.269 177.928 177.584 0.125 0.000 1.087 55 A CA -0.323 51.847 52.037 0.221 0.000 0.798 55 A CB 0.015 19.123 19.000 0.181 0.000 1.033 55 A HN 0.810 nan 8.150 nan 0.000 0.488 56 S N 0.374 116.134 115.700 0.099 0.000 2.560 56 S HA 0.444 4.913 4.470 -0.001 0.000 0.284 56 S C 1.232 175.857 174.600 0.041 0.000 1.327 56 S CA 0.091 58.329 58.200 0.062 0.000 1.055 56 S CB 0.708 63.935 63.200 0.044 0.000 0.868 56 S HN 2.480 nan 8.310 nan 0.000 0.506 57 G N 0.736 109.556 108.800 0.034 0.000 2.205 57 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 57 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 57 G C 0.089 175.004 174.900 0.026 0.000 0.980 57 G CA -0.005 45.108 45.100 0.020 0.000 0.632 57 G HN 1.034 nan 8.290 nan 0.000 0.533 58 V N 3.097 123.034 119.914 0.038 0.000 2.555 58 V HA 0.403 4.522 4.120 -0.001 0.000 0.286 58 V C -1.037 175.127 176.094 0.118 0.000 1.044 58 V CA -0.967 61.355 62.300 0.036 0.000 1.026 58 V CB 1.115 32.929 31.823 -0.015 0.000 0.981 58 V HN 0.225 nan 8.190 nan 0.000 0.480 59 P HA 0.121 nan 4.420 nan 0.000 0.269 59 P C 0.620 178.071 177.300 0.252 0.000 1.215 59 P CA -0.268 62.977 63.100 0.242 0.000 0.780 59 P CB 0.563 32.438 31.700 0.292 0.000 0.898 60 D N 1.191 121.667 120.400 0.127 0.000 2.228 60 D HA -0.164 4.476 4.640 -0.001 0.000 0.203 60 D C 1.527 177.855 176.300 0.047 0.000 0.988 60 D CA 1.189 55.234 54.000 0.076 0.000 0.864 60 D CB 0.109 40.929 40.800 0.034 0.000 0.928 60 D HN 0.382 nan 8.370 nan 0.000 0.469 61 R N -0.834 119.670 120.500 0.006 0.000 2.280 61 R HA 0.012 4.351 4.340 -0.001 0.000 0.207 61 R C 0.413 176.555 176.300 -0.264 0.000 1.043 61 R CA 0.050 56.062 56.100 -0.147 0.000 1.006 61 R CB 0.055 30.214 30.300 -0.235 0.000 0.885 61 R HN 0.085 nan 8.270 nan 0.000 0.467 62 F N 0.376 120.302 119.950 -0.040 0.000 2.375 62 F HA 0.221 4.748 4.527 -0.000 0.000 0.333 62 F C 0.816 176.569 175.800 -0.079 0.000 1.104 62 F CA -0.184 57.773 58.000 -0.071 0.000 1.149 62 F CB 1.464 40.440 39.000 -0.040 0.000 1.190 62 F HN -0.113 nan 8.300 nan 0.000 0.533 63 S N 0.453 116.195 115.700 0.069 0.000 2.587 63 S HA 0.716 5.185 4.470 -0.001 0.000 0.269 63 S C -1.119 173.462 174.600 -0.032 0.000 1.154 63 S CA -0.863 57.343 58.200 0.009 0.000 0.824 63 S CB 1.635 64.825 63.200 -0.017 0.000 1.118 63 S HN 0.741 nan 8.310 nan 0.000 0.462 64 S N 0.221 115.920 115.700 -0.002 0.000 2.556 64 S HA 0.915 5.385 4.470 -0.001 0.000 0.271 64 S C -1.023 173.625 174.600 0.080 0.000 1.135 64 S CA 0.208 58.439 58.200 0.052 0.000 0.858 64 S CB 1.330 64.638 63.200 0.180 0.000 1.114 64 S HN 2.153 nan 8.310 nan 0.000 0.468 65 S N 1.575 117.355 115.700 0.133 0.000 2.643 65 S HA 1.005 5.475 4.470 -0.001 0.000 0.270 65 S C -0.075 174.650 174.600 0.209 0.000 1.166 65 S CA -0.186 58.088 58.200 0.123 0.000 0.815 65 S CB 0.862 64.102 63.200 0.067 0.000 1.139 65 S HN 2.061 nan 8.310 nan 0.000 0.472 66 G N 0.468 109.381 108.800 0.189 0.000 2.327 66 G HA2 0.498 4.457 3.960 -0.001 0.000 0.291 66 G HA3 0.498 4.457 3.960 -0.001 0.000 0.291 66 G C -0.386 174.615 174.900 0.167 0.000 1.290 66 G CA -0.013 45.212 45.100 0.209 0.000 0.857 66 G HN 1.756 nan 8.290 nan 0.000 0.520 67 S N -1.204 114.549 115.700 0.089 0.000 2.552 67 S HA 0.592 5.061 4.470 -0.001 0.000 0.271 67 S C 1.835 176.541 174.600 0.176 0.000 1.168 67 S CA 0.854 59.091 58.200 0.061 0.000 1.026 67 S CB 0.910 64.093 63.200 -0.028 0.000 1.120 67 S HN 2.035 nan 8.310 nan 0.000 0.514 68 G N -0.512 108.364 108.800 0.127 0.000 2.572 68 G HA2 0.102 4.061 3.960 -0.001 0.000 0.216 68 G HA3 0.102 4.061 3.960 -0.001 0.000 0.216 68 G C 1.132 176.177 174.900 0.242 0.000 1.133 68 G CA 1.004 46.236 45.100 0.221 0.000 0.791 68 G HN 0.991 nan 8.290 nan 0.000 0.538 69 T N -4.104 110.382 114.554 -0.114 0.000 2.969 69 T HA 0.216 4.565 4.350 -0.001 0.000 0.258 69 T C -0.129 173.975 174.700 -0.993 0.000 0.962 69 T CA -0.204 61.686 62.100 -0.349 0.000 0.903 69 T CB 0.849 69.622 68.868 -0.159 0.000 1.177 69 T HN -0.029 nan 8.240 nan 0.000 0.511 70 D N 1.331 121.110 120.400 -1.035 0.000 2.549 70 D HA 0.553 5.192 4.640 -0.001 0.000 0.251 70 D C -1.352 174.519 176.300 -0.715 0.000 1.153 70 D CA -0.280 53.247 54.000 -0.788 0.000 0.861 70 D CB 1.597 42.210 40.800 -0.311 0.000 1.207 70 D HN 0.281 nan 8.370 nan 0.000 0.543 71 F N -0.170 119.848 119.950 0.113 0.000 2.603 71 F HA 0.580 5.106 4.527 -0.001 0.000 0.317 71 F C 0.370 176.320 175.800 0.250 0.000 1.066 71 F CA -0.874 57.233 58.000 0.178 0.000 0.941 71 F CB 1.979 41.104 39.000 0.208 0.000 1.291 71 F HN -0.135 nan 8.300 nan 0.000 0.472 72 T N 2.616 117.417 114.554 0.412 0.000 2.937 72 T HA 0.429 4.778 4.350 -0.001 0.000 0.297 72 T C -1.300 173.454 174.700 0.091 0.000 0.991 72 T CA -0.411 61.824 62.100 0.224 0.000 0.990 72 T CB 1.525 70.445 68.868 0.087 0.000 0.991 72 T HN 0.578 nan 8.240 nan 0.000 0.440 73 L N 4.237 125.320 121.223 -0.233 0.000 2.319 73 L HA 0.554 4.893 4.340 -0.001 0.000 0.280 73 L C -0.059 176.588 176.870 -0.371 0.000 1.099 73 L CA 0.198 54.666 54.840 -0.619 0.000 0.828 73 L CB 0.150 41.277 42.059 -1.553 0.000 1.150 73 L HN 0.521 nan 8.230 nan 0.000 0.442 74 R N 5.772 126.121 120.500 -0.253 0.000 2.637 74 R HA 0.678 5.018 4.340 -0.001 0.000 0.291 74 R C -1.209 174.934 176.300 -0.261 0.000 0.963 74 R CA -0.747 55.225 56.100 -0.214 0.000 0.901 74 R CB 1.859 32.078 30.300 -0.135 0.000 1.160 74 R HN 0.624 nan 8.270 nan 0.000 0.457 75 I N 1.873 122.251 120.570 -0.318 0.000 2.448 75 I HA 0.169 4.338 4.170 -0.001 0.000 0.281 75 I C 0.219 176.144 176.117 -0.320 0.000 1.027 75 I CA -0.660 60.355 61.300 -0.475 0.000 1.111 75 I CB 1.870 39.508 38.000 -0.603 0.000 1.236 75 I HN 0.631 nan 8.210 nan 0.000 0.452 76 S N 4.759 120.297 115.700 -0.270 0.000 2.593 76 S HA 0.400 4.869 4.470 -0.001 0.000 0.269 76 S C 0.546 175.035 174.600 -0.183 0.000 1.334 76 S CA -0.661 57.430 58.200 -0.181 0.000 1.015 76 S CB 0.577 63.697 63.200 -0.133 0.000 0.912 76 S HN 0.710 nan 8.310 nan 0.000 0.541 77 R N -0.267 120.157 120.500 -0.127 0.000 2.879 77 R HA -0.116 4.223 4.340 -0.001 0.000 0.241 77 R C -0.711 175.519 176.300 -0.117 0.000 0.845 77 R CA 0.229 56.268 56.100 -0.102 0.000 0.599 77 R CB -2.119 28.133 30.300 -0.080 0.000 1.213 77 R HN 0.507 nan 8.270 nan 0.000 0.510 78 V N 1.980 121.822 119.914 -0.121 0.000 2.557 78 V HA -0.077 4.043 4.120 -0.001 0.000 0.301 78 V C 1.185 177.240 176.094 -0.064 0.000 1.026 78 V CA 0.951 63.183 62.300 -0.114 0.000 1.137 78 V CB 0.696 32.463 31.823 -0.093 0.000 0.917 78 V HN 0.404 nan 8.190 nan 0.000 0.484 79 E N 2.978 123.153 120.200 -0.042 0.000 2.281 79 E HA 0.625 4.975 4.350 -0.001 0.000 0.257 79 E C 1.041 177.651 176.600 0.017 0.000 0.971 79 E CA -0.301 56.093 56.400 -0.010 0.000 0.839 79 E CB 1.462 31.163 29.700 0.003 0.000 1.238 79 E HN 0.587 nan 8.360 nan 0.000 0.412 80 A N 1.219 124.048 122.820 0.015 0.000 1.851 80 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 80 A C 1.800 179.415 177.584 0.052 0.000 1.195 80 A CA 2.189 54.239 52.037 0.020 0.000 0.622 80 A CB -1.001 18.002 19.000 0.004 0.000 0.831 80 A HN 0.771 nan 8.150 nan 0.000 0.444 81 E N 0.181 120.417 120.200 0.061 0.000 2.492 81 E HA -0.190 4.160 4.350 -0.001 0.000 0.204 81 E C 0.344 177.036 176.600 0.155 0.000 1.073 81 E CA 1.379 57.833 56.400 0.090 0.000 0.887 81 E CB -0.329 29.421 29.700 0.085 0.000 0.813 81 E HN 0.554 nan 8.360 nan 0.000 0.562 82 D N 0.396 120.906 120.400 0.183 0.000 2.354 82 D HA 0.045 4.684 4.640 -0.001 0.000 0.209 82 D C 0.143 176.636 176.300 0.322 0.000 1.015 82 D CA 0.046 54.239 54.000 0.322 0.000 0.867 82 D CB 0.334 41.287 40.800 0.255 0.000 0.933 82 D HN 0.060 nan 8.370 nan 0.000 0.520 83 V N 0.578 120.608 119.914 0.193 0.000 2.740 83 V HA 0.495 4.615 4.120 -0.001 0.000 0.303 83 V C 1.141 177.305 176.094 0.117 0.000 1.054 83 V CA 0.801 63.202 62.300 0.170 0.000 1.106 83 V CB 0.969 32.851 31.823 0.099 0.000 0.957 83 V HN 0.377 nan 8.190 nan 0.000 0.486 84 G N 4.180 113.042 108.800 0.104 0.000 2.351 84 G HA2 0.248 4.207 3.960 -0.001 0.000 0.279 84 G HA3 0.248 4.207 3.960 -0.001 0.000 0.279 84 G C -1.503 173.368 174.900 -0.048 0.000 1.297 84 G CA -0.917 44.170 45.100 -0.022 0.000 0.886 84 G HN 0.555 nan 8.290 nan 0.000 0.493 85 I N 0.517 120.986 120.570 -0.168 0.000 2.377 85 I HA 0.454 4.624 4.170 -0.001 0.000 0.293 85 I C -1.123 174.754 176.117 -0.400 0.000 0.987 85 I CA -0.681 60.478 61.300 -0.234 0.000 1.185 85 I CB 1.738 39.576 38.000 -0.270 0.000 1.341 85 I HN 0.396 nan 8.210 nan 0.000 0.455 86 Y N 5.525 125.695 120.300 -0.217 0.000 2.334 86 Y HA 0.451 5.000 4.550 -0.001 0.000 0.336 86 Y C -0.756 175.180 175.900 0.061 0.000 0.960 86 Y CA -0.516 57.587 58.100 0.006 0.000 1.164 86 Y CB 1.152 39.641 38.460 0.049 0.000 1.155 86 Y HN 0.335 nan 8.280 nan 0.000 0.478 87 Y N 2.124 122.727 120.300 0.504 0.000 2.393 87 Y HA 0.529 5.079 4.550 -0.001 0.000 0.341 87 Y C 0.317 176.471 175.900 0.423 0.000 0.988 87 Y CA -1.355 56.999 58.100 0.424 0.000 1.078 87 Y CB 1.194 39.832 38.460 0.297 0.000 1.203 87 Y HN 0.689 nan 8.280 nan 0.000 0.453 88 c N 0.812 119.553 118.600 0.236 0.000 2.351 88 c HA 1.025 5.594 4.570 -0.001 0.000 0.359 88 c C 0.060 174.192 174.090 0.069 0.000 1.193 88 c CA -0.667 55.494 56.329 -0.279 0.000 2.270 88 c CB 0.437 42.434 42.510 -0.855 0.000 2.369 88 c HN 1.054 nan 8.230 nan 0.000 0.553 89 A N 0.982 123.779 122.820 -0.038 0.000 2.612 89 A HA 0.829 5.149 4.320 -0.001 0.000 0.293 89 A C -0.807 176.738 177.584 -0.066 0.000 1.075 89 A CA -0.517 51.456 52.037 -0.108 0.000 0.680 89 A CB 1.029 19.998 19.000 -0.051 0.000 1.279 89 A HN 1.381 nan 8.150 nan 0.000 0.411 90 H N 0.096 119.087 119.070 -0.131 0.000 2.737 90 H HA 0.707 5.263 4.556 -0.001 0.000 0.358 90 H C -1.279 174.024 175.328 -0.040 0.000 1.187 90 H CA -0.838 55.199 56.048 -0.018 0.000 1.221 90 H CB 2.115 31.855 29.762 -0.035 0.000 1.799 90 H HN 0.511 nan 8.280 nan 0.000 0.568 91 N N 1.293 120.155 118.700 0.270 0.000 2.622 91 N HA 0.092 4.831 4.740 -0.001 0.000 0.304 91 N C 0.125 175.726 175.510 0.151 0.000 1.844 91 N CA 0.095 53.234 53.050 0.149 0.000 0.886 91 N CB 0.269 38.917 38.487 0.268 0.000 1.366 91 N HN 0.497 nan 8.380 nan 0.000 0.491 92 V N -2.559 117.509 119.914 0.255 0.000 3.572 92 V HA 0.487 4.607 4.120 -0.001 0.000 0.260 92 V C 0.366 176.460 176.094 -0.000 0.000 1.324 92 V CA 0.315 62.629 62.300 0.022 0.000 1.068 92 V CB -0.229 31.568 31.823 -0.042 0.000 0.837 92 V HN 0.351 nan 8.190 nan 0.000 0.450 93 E N 0.146 120.398 120.200 0.087 0.000 2.449 93 E HA 0.583 4.932 4.350 -0.001 0.000 0.278 93 E C -1.627 175.025 176.600 0.086 0.000 1.059 93 E CA -1.124 55.301 56.400 0.042 0.000 0.854 93 E CB 1.527 31.223 29.700 -0.008 0.000 1.465 93 E HN 0.174 nan 8.360 nan 0.000 0.462 94 L N 1.270 122.515 121.223 0.035 0.000 2.334 94 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 94 L C -2.069 174.818 176.870 0.028 0.000 1.014 94 L CA -2.122 52.732 54.840 0.024 0.000 0.815 94 L CB 1.450 43.508 42.059 -0.002 0.000 1.268 94 L HN 0.542 nan 8.230 nan 0.000 0.428 95 P HA 0.164 nan 4.420 nan 0.000 0.271 95 P C -0.894 176.415 177.300 0.016 0.000 1.218 95 P CA -0.453 62.657 63.100 0.018 0.000 0.780 95 P CB 0.575 32.287 31.700 0.020 0.000 0.901 96 R N 1.112 121.553 120.500 -0.098 0.000 2.522 96 R HA 0.303 4.643 4.340 -0.001 0.000 0.284 96 R C 0.655 176.743 176.300 -0.354 0.000 1.032 96 R CA 0.277 56.165 56.100 -0.352 0.000 1.049 96 R CB -0.105 29.977 30.300 -0.363 0.000 0.956 96 R HN 0.595 nan 8.270 nan 0.000 0.422 97 T N -0.282 113.942 114.554 -0.550 0.000 2.906 97 T HA 0.654 5.004 4.350 -0.001 0.000 0.295 97 T C -0.567 173.786 174.700 -0.578 0.000 1.061 97 T CA -0.821 61.099 62.100 -0.299 0.000 1.000 97 T CB 1.192 70.090 68.868 0.049 0.000 1.103 97 T HN 0.293 nan 8.240 nan 0.000 0.486 98 F N 0.003 119.937 119.950 -0.027 0.000 2.561 98 F HA 0.701 5.227 4.527 -0.001 0.000 0.321 98 F C 1.157 177.009 175.800 0.087 0.000 1.065 98 F CA -0.852 57.153 58.000 0.009 0.000 0.934 98 F CB 1.709 40.675 39.000 -0.055 0.000 1.215 98 F HN 1.016 nan 8.300 nan 0.000 0.471 99 G N 0.122 109.115 108.800 0.323 0.000 2.614 99 G HA2 0.342 4.302 3.960 -0.001 0.000 0.239 99 G HA3 0.342 4.302 3.960 -0.001 0.000 0.239 99 G C 1.010 176.114 174.900 0.339 0.000 1.240 99 G CA -0.148 45.118 45.100 0.277 0.000 0.842 99 G HN 0.986 nan 8.290 nan 0.000 0.584 100 G N -0.604 108.330 108.800 0.224 0.000 2.498 100 G HA2 0.423 4.382 3.960 -0.001 0.000 0.219 100 G HA3 0.423 4.382 3.960 -0.001 0.000 0.219 100 G C 1.045 176.056 174.900 0.184 0.000 1.119 100 G CA 0.975 46.187 45.100 0.187 0.000 0.766 100 G HN 2.062 nan 8.290 nan 0.000 0.552 101 G N -1.880 106.978 108.800 0.097 0.000 3.055 101 G HA2 0.174 4.134 3.960 -0.001 0.000 0.686 101 G HA3 0.174 4.134 3.960 -0.001 0.000 0.686 101 G C -0.538 174.230 174.900 -0.220 0.000 1.087 101 G CA -0.359 44.518 45.100 -0.371 0.000 0.779 101 G HN 0.648 nan 8.290 nan 0.000 0.599 102 T N 2.705 117.167 114.554 -0.154 0.000 2.809 102 T HA 0.509 4.859 4.350 -0.001 0.000 0.284 102 T C 0.291 174.998 174.700 0.012 0.000 0.992 102 T CA -0.638 61.429 62.100 -0.054 0.000 0.957 102 T CB 1.737 70.645 68.868 0.066 0.000 0.942 102 T HN 0.683 nan 8.240 nan 0.000 0.439 103 K N 3.067 123.462 120.400 -0.009 0.000 2.297 103 K HA 0.320 4.640 4.320 -0.001 0.000 0.286 103 K C -0.248 176.488 176.600 0.226 0.000 1.053 103 K CA -0.810 55.554 56.287 0.129 0.000 0.940 103 K CB 0.461 33.072 32.500 0.185 0.000 1.019 103 K HN 0.377 nan 8.250 nan 0.000 0.475 104 L N 5.038 126.420 121.223 0.264 0.000 2.530 104 L HA 0.059 4.398 4.340 -0.001 0.000 0.273 104 L C -0.561 176.429 176.870 0.199 0.000 1.141 104 L CA 0.801 55.771 54.840 0.216 0.000 0.905 104 L CB 0.203 42.423 42.059 0.268 0.000 1.202 104 L HN 0.592 nan 8.230 nan 0.000 0.473 105 E N 5.679 125.994 120.200 0.191 0.000 2.227 105 E HA 0.307 4.657 4.350 -0.001 0.000 0.282 105 E C -0.608 176.082 176.600 0.151 0.000 1.015 105 E CA -0.685 55.837 56.400 0.203 0.000 0.823 105 E CB 1.383 31.215 29.700 0.221 0.000 1.081 105 E HN 0.441 nan 8.360 nan 0.000 0.396 106 I N 2.991 123.642 120.570 0.135 0.000 2.385 106 I HA 0.184 4.353 4.170 -0.001 0.000 0.294 106 I C 0.306 176.463 176.117 0.067 0.000 0.988 106 I CA -0.450 60.887 61.300 0.062 0.000 1.265 106 I CB 1.150 39.149 38.000 -0.002 0.000 1.388 106 I HN 0.432 nan 8.210 nan 0.000 0.480 107 K N 6.604 127.006 120.400 0.003 0.000 2.156 107 K HA 0.635 4.954 4.320 -0.001 0.000 0.271 107 K C -0.558 175.868 176.600 -0.291 0.000 0.995 107 K CA -0.486 55.763 56.287 -0.064 0.000 0.890 107 K CB 1.374 33.898 32.500 0.041 0.000 1.073 107 K HN 0.762 nan 8.250 nan 0.000 0.454 108 R N 1.586 121.690 120.500 -0.659 0.000 2.795 108 R HA 0.604 4.944 4.340 -0.001 0.000 0.268 108 R C -1.437 174.642 176.300 -0.370 0.000 1.041 108 R CA -0.975 54.828 56.100 -0.496 0.000 0.927 108 R CB 0.490 30.488 30.300 -0.504 0.000 1.235 108 R HN 0.483 nan 8.270 nan 0.000 0.463 109 A N 0.988 123.716 122.820 -0.152 0.000 2.462 109 A HA 0.245 4.565 4.320 -0.001 0.000 0.243 109 A C -0.640 177.008 177.584 0.106 0.000 1.076 109 A CA -0.151 51.885 52.037 -0.001 0.000 0.773 109 A CB -0.283 18.721 19.000 0.007 0.000 1.010 109 A HN 0.659 nan 8.150 nan 0.000 0.493 110 D N 0.343 120.874 120.400 0.219 0.000 2.419 110 D HA 0.438 5.078 4.640 -0.001 0.000 0.236 110 D C 0.152 176.616 176.300 0.273 0.000 1.165 110 D CA 1.511 55.712 54.000 0.336 0.000 0.882 110 D CB 0.718 41.656 40.800 0.231 0.000 1.201 110 D HN 0.784 nan 8.370 nan 0.000 0.443 111 A N 0.592 123.630 122.820 0.363 0.000 2.427 111 A HA 0.679 4.998 4.320 -0.001 0.000 0.298 111 A C -0.543 177.230 177.584 0.315 0.000 1.036 111 A CA -0.694 51.510 52.037 0.279 0.000 0.701 111 A CB 1.397 20.540 19.000 0.238 0.000 1.250 111 A HN 0.563 nan 8.150 nan 0.000 0.412 112 A N 3.773 126.723 122.820 0.217 0.000 2.371 112 A HA 0.715 5.034 4.320 -0.001 0.000 0.257 112 A C -2.246 175.408 177.584 0.116 0.000 1.089 112 A CA -1.249 50.887 52.037 0.165 0.000 0.794 112 A CB -0.331 18.739 19.000 0.117 0.000 1.029 112 A HN 0.592 nan 8.150 nan 0.000 0.488 113 P HA 0.185 nan 4.420 nan 0.000 0.275 113 P C -0.458 176.887 177.300 0.075 0.000 1.227 113 P CA 0.042 63.197 63.100 0.093 0.000 0.781 113 P CB 0.566 32.225 31.700 -0.069 0.000 0.906 114 T N 2.108 116.727 114.554 0.110 0.000 2.749 114 T HA 0.270 4.620 4.350 -0.001 0.000 0.295 114 T C 0.224 174.986 174.700 0.104 0.000 0.936 114 T CA -0.206 61.948 62.100 0.089 0.000 1.060 114 T CB 0.171 69.093 68.868 0.091 0.000 0.904 114 T HN 0.100 nan 8.240 nan 0.000 0.500 115 V N 3.703 123.655 119.914 0.064 0.000 2.417 115 V HA 0.510 4.630 4.120 -0.001 0.000 0.291 115 V C 0.073 176.194 176.094 0.045 0.000 1.024 115 V CA -0.667 61.664 62.300 0.052 0.000 0.861 115 V CB 1.772 33.584 31.823 -0.019 0.000 0.985 115 V HN 0.913 nan 8.190 nan 0.000 0.436 116 S N 5.034 120.792 115.700 0.097 0.000 2.500 116 S HA 0.687 5.156 4.470 -0.001 0.000 0.301 116 S C -0.599 173.903 174.600 -0.163 0.000 1.092 116 S CA -0.416 57.767 58.200 -0.029 0.000 1.030 116 S CB 1.825 65.140 63.200 0.191 0.000 1.031 116 S HN 0.671 nan 8.310 nan 0.000 0.483 117 I N 2.972 123.309 120.570 -0.388 0.000 2.441 117 I HA 0.604 4.773 4.170 -0.001 0.000 0.295 117 I C -1.829 173.921 176.117 -0.612 0.000 0.994 117 I CA -1.044 60.102 61.300 -0.257 0.000 1.144 117 I CB 0.882 38.894 38.000 0.020 0.000 1.314 117 I HN 0.526 nan 8.210 nan 0.000 0.445 118 F N 7.439 127.378 119.950 -0.019 0.000 2.518 118 F HA 0.537 5.064 4.527 -0.001 0.000 0.323 118 F C -2.232 173.398 175.800 -0.284 0.000 1.129 118 F CA -2.369 55.537 58.000 -0.156 0.000 0.920 118 F CB 1.206 40.112 39.000 -0.157 0.000 1.160 118 F HN 0.256 nan 8.300 nan 0.000 0.440 119 P HA 0.227 nan 4.420 nan 0.000 0.274 119 P C -2.626 174.474 177.300 -0.334 0.000 1.246 119 P CA -1.528 61.143 63.100 -0.715 0.000 0.795 119 P CB -0.044 31.073 31.700 -0.972 0.000 1.006 120 P HA -0.019 nan 4.420 nan 0.000 0.265 120 P C 0.173 177.345 177.300 -0.212 0.000 1.187 120 P CA 0.450 63.339 63.100 -0.352 0.000 0.766 120 P CB 0.002 31.350 31.700 -0.586 0.000 0.820 121 S N 1.108 116.717 115.700 -0.153 0.000 2.584 121 S HA 0.056 4.525 4.470 -0.001 0.000 0.270 121 S C 1.560 176.113 174.600 -0.078 0.000 1.346 121 S CA 0.215 58.357 58.200 -0.097 0.000 1.018 121 S CB 0.413 63.566 63.200 -0.078 0.000 0.899 121 S HN 0.516 nan 8.310 nan 0.000 0.542 122 S N 1.518 117.189 115.700 -0.047 0.000 2.370 122 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 122 S C 1.380 175.962 174.600 -0.030 0.000 1.033 122 S CA 1.358 59.542 58.200 -0.027 0.000 1.011 122 S CB -0.923 62.269 63.200 -0.013 0.000 0.852 122 S HN 0.819 nan 8.310 nan 0.000 0.457 123 E N 1.449 121.629 120.200 -0.035 0.000 2.085 123 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 123 E C 2.295 178.870 176.600 -0.041 0.000 0.994 123 E CA 1.477 57.858 56.400 -0.033 0.000 0.801 123 E CB -0.389 29.292 29.700 -0.032 0.000 0.743 123 E HN 0.763 nan 8.360 nan 0.000 0.453 124 Q N 0.370 120.134 119.800 -0.059 0.000 2.050 124 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 124 Q C 2.182 178.142 176.000 -0.067 0.000 0.980 124 Q CA 1.149 56.908 55.803 -0.072 0.000 0.840 124 Q CB -0.115 28.559 28.738 -0.106 0.000 0.898 124 Q HN 0.294 nan 8.270 nan 0.000 0.424 125 L N 0.067 121.248 121.223 -0.070 0.000 2.043 125 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 125 L C 2.488 179.350 176.870 -0.013 0.000 1.075 125 L CA 1.677 56.494 54.840 -0.039 0.000 0.752 125 L CB -0.701 41.348 42.059 -0.016 0.000 0.891 125 L HN 0.318 nan 8.230 nan 0.000 0.432 126 T N -1.680 112.865 114.554 -0.014 0.000 2.788 126 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 126 T C 2.104 176.799 174.700 -0.009 0.000 1.044 126 T CA 1.704 63.800 62.100 -0.007 0.000 1.139 126 T CB -0.126 68.737 68.868 -0.008 0.000 0.867 126 T HN 0.239 nan 8.240 nan 0.000 0.454 127 S N -0.660 115.030 115.700 -0.018 0.000 2.481 127 S HA 0.161 4.631 4.470 -0.001 0.000 0.231 127 S C 1.709 176.299 174.600 -0.016 0.000 0.996 127 S CA 1.179 59.368 58.200 -0.018 0.000 0.942 127 S CB -0.431 62.754 63.200 -0.026 0.000 0.768 127 S HN 0.799 nan 8.310 nan 0.000 0.520 128 G N -0.514 108.277 108.800 -0.015 0.000 2.163 128 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.213 128 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.213 128 G C 0.222 175.112 174.900 -0.017 0.000 0.991 128 G CA -0.095 45.001 45.100 -0.007 0.000 0.653 128 G HN 0.895 nan 8.290 nan 0.000 0.518 129 G N -0.852 107.923 108.800 -0.042 0.000 2.471 129 G HA2 0.866 4.826 3.960 -0.001 0.000 0.332 129 G HA3 0.866 4.826 3.960 -0.001 0.000 0.332 129 G C -0.246 174.583 174.900 -0.119 0.000 1.176 129 G CA -0.147 44.913 45.100 -0.067 0.000 0.949 129 G HN 1.685 nan 8.290 nan 0.000 0.488 130 A N 0.486 123.207 122.820 -0.164 0.000 2.684 130 A HA 0.641 4.960 4.320 -0.001 0.000 0.289 130 A C -0.366 177.027 177.584 -0.319 0.000 1.139 130 A CA -0.435 51.413 52.037 -0.316 0.000 0.793 130 A CB 0.803 19.576 19.000 -0.379 0.000 1.334 130 A HN 0.689 nan 8.150 nan 0.000 0.408 131 S N 1.038 116.561 115.700 -0.295 0.000 2.433 131 S HA 0.564 5.033 4.470 -0.001 0.000 0.310 131 S C -0.012 174.427 174.600 -0.268 0.000 1.097 131 S CA -0.505 57.541 58.200 -0.256 0.000 1.103 131 S CB 1.439 64.529 63.200 -0.183 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.063 123.806 119.914 -0.284 0.000 2.439 132 V HA 0.466 4.586 4.120 -0.001 0.000 0.282 132 V C -0.089 175.989 176.094 -0.026 0.000 1.039 132 V CA -0.610 61.610 62.300 -0.134 0.000 0.913 132 V CB 1.353 33.121 31.823 -0.090 0.000 0.983 132 V HN 0.649 nan 8.190 nan 0.000 0.460 133 V N 3.836 123.831 119.914 0.135 0.000 2.555 133 V HA 0.495 4.615 4.120 -0.001 0.000 0.302 133 V C -0.292 175.924 176.094 0.203 0.000 1.038 133 V CA -0.478 61.870 62.300 0.080 0.000 0.887 133 V CB 1.878 33.576 31.823 -0.209 0.000 0.991 133 V HN 1.020 nan 8.190 nan 0.000 0.434 134 c N 5.895 124.572 118.600 0.128 0.000 2.431 134 c HA 0.767 5.336 4.570 -0.001 0.000 0.321 134 c C -1.021 173.038 174.090 -0.053 0.000 1.202 134 c CA -0.619 55.727 56.329 0.029 0.000 1.398 134 c CB 0.228 42.701 42.510 -0.062 0.000 2.047 134 c HN 0.671 nan 8.230 nan 0.000 0.465 135 F N 5.559 125.637 119.950 0.213 0.000 2.443 135 F HA 0.702 5.229 4.527 -0.001 0.000 0.335 135 F C -0.103 175.762 175.800 0.108 0.000 1.104 135 F CA -1.023 57.071 58.000 0.156 0.000 1.013 135 F CB 1.456 40.575 39.000 0.198 0.000 1.136 135 F HN 0.297 nan 8.300 nan 0.000 0.470 136 L N 4.699 126.110 121.223 0.314 0.000 2.353 136 L HA 0.450 4.790 4.340 -0.001 0.000 0.270 136 L C -0.636 176.458 176.870 0.374 0.000 1.003 136 L CA -0.286 54.696 54.840 0.235 0.000 0.862 136 L CB 0.652 42.769 42.059 0.097 0.000 1.221 136 L HN 0.419 nan 8.230 nan 0.000 0.430 137 N N 2.114 120.989 118.700 0.292 0.000 2.314 137 N HA 0.367 5.106 4.740 -0.001 0.000 0.304 137 N C -0.358 175.258 175.510 0.177 0.000 1.073 137 N CA -0.828 52.343 53.050 0.202 0.000 0.822 137 N CB 1.560 40.109 38.487 0.104 0.000 1.280 137 N HN 0.428 nan 8.380 nan 0.000 0.489 138 N N -0.192 118.537 118.700 0.048 0.000 2.727 138 N HA -0.211 4.529 4.740 -0.001 0.000 0.251 138 N C -1.048 174.522 175.510 0.099 0.000 1.040 138 N CA 0.642 53.697 53.050 0.007 0.000 0.712 138 N CB -1.649 36.852 38.487 0.022 0.000 0.912 138 N HN 0.493 nan 8.380 nan 0.000 0.545 139 F N -1.887 118.121 119.950 0.097 0.000 2.457 139 F HA 0.838 5.364 4.527 -0.001 0.000 0.330 139 F C -0.048 175.940 175.800 0.313 0.000 1.069 139 F CA -1.381 56.671 58.000 0.086 0.000 1.009 139 F CB 1.059 39.929 39.000 -0.216 0.000 1.276 139 F HN 0.028 nan 8.300 nan 0.000 0.492 140 Y N 1.529 122.132 120.300 0.505 0.000 2.424 140 Y HA 0.418 4.967 4.550 -0.001 0.000 0.323 140 Y C -2.943 173.258 175.900 0.501 0.000 1.174 140 Y CA -2.168 56.216 58.100 0.472 0.000 1.060 140 Y CB 2.130 40.750 38.460 0.267 0.000 1.314 140 Y HN 0.515 nan 8.280 nan 0.000 0.439 141 P HA 0.128 nan 4.420 nan 0.000 0.289 141 P C -0.016 177.191 177.300 -0.155 0.000 1.299 141 P CA -0.149 62.433 63.100 -0.863 0.000 0.766 141 P CB 1.260 32.584 31.700 -0.627 0.000 1.226 142 K N -0.474 119.619 120.400 -0.512 0.000 2.147 142 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 142 K C 0.268 176.807 176.600 -0.102 0.000 1.049 142 K CA 1.166 57.052 56.287 -0.668 0.000 0.936 142 K CB -0.216 31.637 32.500 -1.079 0.000 0.722 142 K HN 0.384 nan 8.250 nan 0.000 0.446 143 D N 0.889 121.228 120.400 -0.102 0.000 2.351 143 D HA 0.185 4.824 4.640 -0.001 0.000 0.251 143 D C -0.603 175.748 176.300 0.084 0.000 1.137 143 D CA 0.285 54.260 54.000 -0.042 0.000 0.879 143 D CB 1.189 41.919 40.800 -0.116 0.000 1.181 143 D HN 0.181 nan 8.370 nan 0.000 0.448 144 I N 1.959 122.570 120.570 0.069 0.000 2.918 144 I HA 0.222 4.391 4.170 -0.001 0.000 0.301 144 I C -1.647 174.486 176.117 0.026 0.000 1.312 144 I CA -0.686 60.620 61.300 0.009 0.000 1.007 144 I CB 2.203 40.009 38.000 -0.324 0.000 1.281 144 I HN 0.148 nan 8.210 nan 0.000 0.440 145 N N 4.849 123.544 118.700 -0.009 0.000 2.269 145 N HA 0.650 5.389 4.740 -0.001 0.000 0.304 145 N C -1.584 173.907 175.510 -0.032 0.000 1.072 145 N CA -0.390 52.666 53.050 0.011 0.000 0.802 145 N CB 2.768 41.260 38.487 0.008 0.000 1.348 145 N HN 0.250 nan 8.380 nan 0.000 0.484 146 V N 1.190 121.096 119.914 -0.013 0.000 2.588 146 V HA 0.424 4.543 4.120 -0.001 0.000 0.304 146 V C 0.005 176.066 176.094 -0.055 0.000 1.042 146 V CA -0.809 61.441 62.300 -0.084 0.000 0.877 146 V CB 2.289 34.047 31.823 -0.107 0.000 0.996 146 V HN 0.496 nan 8.190 nan 0.000 0.425 147 K N 2.938 123.268 120.400 -0.116 0.000 2.270 147 K HA 0.461 4.780 4.320 -0.001 0.000 0.255 147 K C -1.726 174.785 176.600 -0.149 0.000 0.936 147 K CA -0.595 55.661 56.287 -0.051 0.000 0.809 147 K CB 1.600 34.085 32.500 -0.025 0.000 1.131 147 K HN 0.658 nan 8.250 nan 0.000 0.427 148 W N 3.352 124.652 121.300 -0.001 0.000 2.417 148 W HA 0.343 5.003 4.660 -0.001 0.000 0.317 148 W C -0.060 176.445 176.519 -0.023 0.000 1.121 148 W CA -0.370 56.976 57.345 0.002 0.000 1.208 148 W CB 1.212 30.685 29.460 0.022 0.000 1.253 148 W HN 0.281 nan 8.180 nan 0.000 0.533 149 K N 4.032 124.541 120.400 0.182 0.000 2.378 149 K HA 0.630 4.949 4.320 -0.001 0.000 0.252 149 K C -1.068 175.533 176.600 0.001 0.000 0.931 149 K CA -0.847 55.474 56.287 0.056 0.000 0.794 149 K CB 2.181 34.666 32.500 -0.025 0.000 1.181 149 K HN 0.319 nan 8.250 nan 0.000 0.425 150 I N 2.227 122.715 120.570 -0.136 0.000 2.436 150 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 150 I C -0.590 175.303 176.117 -0.374 0.000 1.010 150 I CA -0.591 60.468 61.300 -0.401 0.000 1.098 150 I CB 1.767 39.464 38.000 -0.506 0.000 1.266 150 I HN 0.636 nan 8.210 nan 0.000 0.434 151 D N 5.395 125.573 120.400 -0.370 0.000 2.701 151 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 151 D C 1.158 177.375 176.300 -0.138 0.000 1.155 151 D CA 1.758 55.633 54.000 -0.208 0.000 0.649 151 D CB -0.806 39.927 40.800 -0.112 0.000 1.050 151 D HN 1.149 nan 8.370 nan 0.000 0.425 152 G N -1.611 107.110 108.800 -0.132 0.000 2.363 152 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.238 152 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.238 152 G C 0.477 175.331 174.900 -0.076 0.000 1.062 152 G CA 0.436 45.484 45.100 -0.088 0.000 0.629 152 G HN 0.645 nan 8.290 nan 0.000 0.514 153 S N 1.646 117.291 115.700 -0.092 0.000 2.523 153 S HA 0.466 4.935 4.470 -0.001 0.000 0.275 153 S C 0.265 174.833 174.600 -0.053 0.000 1.281 153 S CA -0.193 57.965 58.200 -0.071 0.000 1.050 153 S CB 1.823 64.974 63.200 -0.081 0.000 0.937 153 S HN 0.594 nan 8.310 nan 0.000 0.492 154 E N 1.888 122.075 120.200 -0.022 0.000 2.414 154 E HA 0.047 4.397 4.350 -0.001 0.000 0.263 154 E C -0.174 176.440 176.600 0.024 0.000 1.000 154 E CA -0.156 56.250 56.400 0.011 0.000 0.914 154 E CB 0.462 30.170 29.700 0.014 0.000 0.948 154 E HN 0.369 nan 8.360 nan 0.000 0.444 155 R N 3.026 123.571 120.500 0.075 0.000 2.439 155 R HA 0.151 4.491 4.340 -0.001 0.000 0.310 155 R C 0.092 176.453 176.300 0.102 0.000 0.955 155 R CA -0.077 56.068 56.100 0.075 0.000 0.853 155 R CB 1.079 31.436 30.300 0.094 0.000 1.171 155 R HN 0.651 nan 8.270 nan 0.000 0.449 156 Q N 1.447 121.282 119.800 0.059 0.000 2.442 156 Q HA 0.189 4.528 4.340 -0.001 0.000 0.228 156 Q C 0.078 176.097 176.000 0.032 0.000 0.902 156 Q CA -0.164 55.676 55.803 0.062 0.000 0.933 156 Q CB 0.247 29.016 28.738 0.051 0.000 1.071 156 Q HN 0.475 nan 8.270 nan 0.000 0.562 157 N N 0.804 119.511 118.700 0.012 0.000 2.458 157 N HA -0.023 4.717 4.740 -0.001 0.000 0.258 157 N C 0.573 176.060 175.510 -0.038 0.000 1.219 157 N CA 1.631 54.678 53.050 -0.004 0.000 0.902 157 N CB 0.770 39.257 38.487 -0.001 0.000 1.076 157 N HN 0.462 nan 8.380 nan 0.000 0.455 158 G N 1.890 110.667 108.800 -0.039 0.000 2.179 158 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 158 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 158 G C -0.195 174.631 174.900 -0.124 0.000 1.010 158 G CA 0.458 45.514 45.100 -0.072 0.000 0.736 158 G HN 0.520 nan 8.290 nan 0.000 0.513 159 V N 1.319 121.177 119.914 -0.093 0.000 2.383 159 V HA 0.627 4.747 4.120 -0.001 0.000 0.275 159 V C 0.604 176.689 176.094 -0.015 0.000 1.036 159 V CA -0.454 61.786 62.300 -0.101 0.000 0.889 159 V CB 1.617 33.434 31.823 -0.010 0.000 0.985 159 V HN 0.294 nan 8.190 nan 0.000 0.459 160 L N 5.364 126.571 121.223 -0.028 0.000 2.349 160 L HA 0.602 4.941 4.340 -0.001 0.000 0.278 160 L C -0.600 176.250 176.870 -0.034 0.000 0.996 160 L CA -0.538 54.299 54.840 -0.005 0.000 0.825 160 L CB 2.061 44.111 42.059 -0.016 0.000 1.243 160 L HN 0.577 nan 8.230 nan 0.000 0.412 161 N N 1.449 120.102 118.700 -0.078 0.000 2.370 161 N HA 0.554 5.294 4.740 -0.001 0.000 0.303 161 N C -0.996 174.131 175.510 -0.637 0.000 1.103 161 N CA -0.372 52.465 53.050 -0.355 0.000 0.848 161 N CB 2.343 40.616 38.487 -0.356 0.000 1.235 161 N HN 0.416 nan 8.380 nan 0.000 0.496 162 S N 0.478 115.651 115.700 -0.878 0.000 2.536 162 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 162 S C -1.861 172.383 174.600 -0.594 0.000 1.134 162 S CA -0.725 57.142 58.200 -0.556 0.000 0.897 162 S CB 0.748 63.875 63.200 -0.122 0.000 1.094 162 S HN 0.404 nan 8.310 nan 0.000 0.473 163 W N 3.150 124.531 121.300 0.135 0.000 2.702 163 W HA 0.340 4.999 4.660 -0.001 0.000 0.331 163 W C 0.399 176.994 176.519 0.126 0.000 1.049 163 W CA -0.800 56.633 57.345 0.147 0.000 1.230 163 W CB 1.568 31.112 29.460 0.141 0.000 1.408 163 W HN 0.775 nan 8.180 nan 0.000 0.492 164 T N -1.091 113.638 114.554 0.291 0.000 2.828 164 T HA 0.148 4.497 4.350 -0.001 0.000 0.290 164 T C 0.045 174.888 174.700 0.240 0.000 1.019 164 T CA -0.541 61.676 62.100 0.194 0.000 1.031 164 T CB 1.345 70.262 68.868 0.082 0.000 1.001 164 T HN 0.144 nan 8.240 nan 0.000 0.531 165 D N 0.742 121.238 120.400 0.160 0.000 2.344 165 D HA 0.126 4.766 4.640 -0.001 0.000 0.244 165 D C 0.374 176.681 176.300 0.012 0.000 1.134 165 D CA -0.216 53.871 54.000 0.145 0.000 0.930 165 D CB 0.561 41.428 40.800 0.112 0.000 1.175 165 D HN 0.696 nan 8.370 nan 0.000 0.437 166 Q N 1.206 120.955 119.800 -0.085 0.000 2.269 166 Q HA -0.084 4.255 4.340 -0.001 0.000 0.300 166 Q C -0.084 175.767 176.000 -0.249 0.000 1.070 166 Q CA 0.170 55.705 55.803 -0.448 0.000 0.957 166 Q CB 0.501 28.995 28.738 -0.405 0.000 1.131 166 Q HN 0.324 nan 8.270 nan 0.000 0.377 167 D N 2.141 122.375 120.400 -0.277 0.000 2.493 167 D HA -0.083 4.557 4.640 -0.001 0.000 0.240 167 D C 0.759 176.991 176.300 -0.113 0.000 1.142 167 D CA 0.625 54.533 54.000 -0.154 0.000 0.872 167 D CB 0.963 41.677 40.800 -0.144 0.000 1.173 167 D HN 0.765 nan 8.370 nan 0.000 0.467 168 S N 4.457 120.117 115.700 -0.067 0.000 2.382 168 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 168 S C 1.487 176.060 174.600 -0.044 0.000 1.027 168 S CA 0.656 58.831 58.200 -0.042 0.000 0.991 168 S CB 0.152 63.339 63.200 -0.022 0.000 0.823 168 S HN 0.425 nan 8.310 nan 0.000 0.469 169 K N 1.796 122.166 120.400 -0.050 0.000 2.056 169 K HA 0.040 4.360 4.320 -0.001 0.000 0.205 169 K C 1.695 178.261 176.600 -0.057 0.000 1.035 169 K CA 1.588 57.848 56.287 -0.045 0.000 0.955 169 K CB -0.757 31.721 32.500 -0.037 0.000 0.769 169 K HN 0.688 nan 8.250 nan 0.000 0.447 170 D N -0.578 119.781 120.400 -0.069 0.000 2.339 170 D HA 0.044 4.684 4.640 -0.001 0.000 0.217 170 D C -0.072 176.164 176.300 -0.108 0.000 1.050 170 D CA 0.116 54.072 54.000 -0.073 0.000 0.856 170 D CB 0.282 41.048 40.800 -0.056 0.000 0.922 170 D HN -0.061 nan 8.370 nan 0.000 0.518 171 S N -1.071 114.548 115.700 -0.134 0.000 3.490 171 S HA -0.193 4.276 4.470 -0.001 0.000 0.301 171 S C 0.625 175.088 174.600 -0.229 0.000 1.233 171 S CA 1.029 59.117 58.200 -0.185 0.000 0.914 171 S CB -2.602 60.491 63.200 -0.178 0.000 1.047 171 S HN 0.853 nan 8.310 nan 0.000 0.602 172 T N -1.232 113.197 114.554 -0.207 0.000 2.862 172 T HA 0.717 5.067 4.350 -0.001 0.000 0.276 172 T C -0.154 174.259 174.700 -0.478 0.000 0.974 172 T CA -0.488 61.507 62.100 -0.176 0.000 0.966 172 T CB 0.816 69.636 68.868 -0.079 0.000 1.072 172 T HN 0.192 nan 8.240 nan 0.000 0.538 173 Y N -0.955 119.151 120.300 -0.324 0.000 2.587 173 Y HA 0.669 5.219 4.550 -0.001 0.000 0.337 173 Y C 0.501 175.951 175.900 -0.751 0.000 1.065 173 Y CA -0.868 56.934 58.100 -0.497 0.000 1.126 173 Y CB 2.582 40.667 38.460 -0.625 0.000 1.279 173 Y HN 0.778 nan 8.280 nan 0.000 0.489 174 S N 1.816 117.391 115.700 -0.210 0.000 2.595 174 S HA 0.709 5.178 4.470 -0.001 0.000 0.281 174 S C -1.455 173.278 174.600 0.221 0.000 1.117 174 S CA -0.903 57.289 58.200 -0.014 0.000 0.873 174 S CB 2.037 65.237 63.200 0.001 0.000 1.108 174 S HN 0.636 nan 8.310 nan 0.000 0.477 175 M N 1.820 121.616 119.600 0.326 0.000 2.378 175 M HA 0.592 5.071 4.480 -0.001 0.000 0.289 175 M C -1.405 174.966 176.300 0.118 0.000 1.136 175 M CA -0.252 55.126 55.300 0.129 0.000 0.917 175 M CB 2.055 34.745 32.600 0.150 0.000 1.669 175 M HN 0.583 nan 8.290 nan 0.000 0.461 176 S N 1.950 117.649 115.700 -0.002 0.000 2.475 176 S HA 0.715 5.184 4.470 -0.001 0.000 0.298 176 S C -1.240 173.337 174.600 -0.037 0.000 1.119 176 S CA -0.443 57.835 58.200 0.130 0.000 1.085 176 S CB 1.521 64.836 63.200 0.191 0.000 1.028 176 S HN 0.706 nan 8.310 nan 0.000 0.489 177 S N 2.837 118.575 115.700 0.062 0.000 2.594 177 S HA 0.650 5.119 4.470 -0.001 0.000 0.296 177 S C -1.134 173.616 174.600 0.251 0.000 1.124 177 S CA -0.456 57.832 58.200 0.147 0.000 1.011 177 S CB 1.229 64.591 63.200 0.270 0.000 1.016 177 S HN 0.703 nan 8.310 nan 0.000 0.485 178 T N 4.947 119.553 114.554 0.086 0.000 2.786 178 T HA 0.428 4.777 4.350 -0.001 0.000 0.283 178 T C -0.889 173.634 174.700 -0.295 0.000 0.992 178 T CA -0.392 61.667 62.100 -0.068 0.000 0.954 178 T CB 1.039 69.857 68.868 -0.083 0.000 0.934 178 T HN 0.528 nan 8.240 nan 0.000 0.440 179 L N 4.372 125.188 121.223 -0.678 0.000 2.255 179 L HA 0.487 4.827 4.340 -0.001 0.000 0.289 179 L C -0.155 176.444 176.870 -0.451 0.000 1.046 179 L CA 0.206 54.558 54.840 -0.814 0.000 0.816 179 L CB 0.604 41.726 42.059 -1.561 0.000 1.197 179 L HN 0.564 nan 8.230 nan 0.000 0.427 180 T N 6.859 121.243 114.554 -0.283 0.000 2.770 180 T HA 0.563 4.912 4.350 -0.001 0.000 0.297 180 T C -0.137 174.484 174.700 -0.132 0.000 0.997 180 T CA -0.256 61.731 62.100 -0.189 0.000 0.949 180 T CB 0.285 69.073 68.868 -0.133 0.000 0.941 180 T HN 0.410 nan 8.240 nan 0.000 0.457 181 L N 2.466 123.621 121.223 -0.112 0.000 2.319 181 L HA 0.616 4.955 4.340 -0.001 0.000 0.267 181 L C 1.120 177.980 176.870 -0.017 0.000 1.011 181 L CA -1.333 53.489 54.840 -0.031 0.000 0.818 181 L CB 1.788 43.874 42.059 0.044 0.000 1.316 181 L HN 0.591 nan 8.230 nan 0.000 0.432 182 T N -2.645 111.923 114.554 0.023 0.000 2.856 182 T HA 0.062 4.412 4.350 -0.001 0.000 0.306 182 T C 0.889 175.633 174.700 0.073 0.000 1.062 182 T CA -0.352 61.766 62.100 0.030 0.000 1.083 182 T CB 1.183 70.072 68.868 0.035 0.000 0.984 182 T HN 0.762 nan 8.240 nan 0.000 0.542 183 K N 1.027 121.464 120.400 0.062 0.000 2.057 183 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 183 K C 1.661 178.358 176.600 0.161 0.000 1.049 183 K CA 1.980 58.338 56.287 0.119 0.000 0.931 183 K CB -0.440 32.105 32.500 0.075 0.000 0.714 183 K HN 0.748 nan 8.250 nan 0.000 0.440 184 D N 0.491 120.950 120.400 0.099 0.000 2.106 184 D HA -0.177 4.462 4.640 -0.001 0.000 0.191 184 D C 1.722 178.080 176.300 0.095 0.000 0.997 184 D CA 1.808 55.854 54.000 0.078 0.000 0.834 184 D CB 0.077 40.906 40.800 0.049 0.000 0.956 184 D HN 0.349 nan 8.370 nan 0.000 0.448 185 E N -0.786 119.489 120.200 0.125 0.000 2.038 185 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 185 E C 2.045 178.812 176.600 0.277 0.000 1.000 185 E CA 0.964 57.470 56.400 0.176 0.000 0.803 185 E CB -0.324 29.484 29.700 0.180 0.000 0.750 185 E HN 0.447 nan 8.360 nan 0.000 0.448 186 Y N 2.149 122.545 120.300 0.160 0.000 2.207 186 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 186 Y C 1.858 177.904 175.900 0.243 0.000 1.156 186 Y CA 1.525 59.754 58.100 0.215 0.000 1.182 186 Y CB 0.113 38.601 38.460 0.046 0.000 0.979 186 Y HN -0.060 nan 8.280 nan 0.000 0.521 187 E N 0.675 120.900 120.200 0.041 0.000 2.481 187 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 187 E C 1.471 178.012 176.600 -0.097 0.000 1.047 187 E CA 0.715 57.065 56.400 -0.084 0.000 0.867 187 E CB -0.168 29.544 29.700 0.020 0.000 0.858 187 E HN 0.728 nan 8.360 nan 0.000 0.513 188 R N 0.288 120.718 120.500 -0.117 0.000 2.388 188 R HA 0.147 4.486 4.340 -0.001 0.000 0.247 188 R C 0.284 176.221 176.300 -0.605 0.000 0.931 188 R CA 0.081 56.002 56.100 -0.299 0.000 1.082 188 R CB 0.150 30.268 30.300 -0.303 0.000 1.135 188 R HN 0.017 nan 8.270 nan 0.000 0.525 189 H N -0.301 118.726 119.070 -0.071 0.000 2.928 189 H HA 0.258 4.814 4.556 -0.001 0.000 0.371 189 H C -0.448 174.778 175.328 -0.170 0.000 1.186 189 H CA -0.956 55.004 56.048 -0.147 0.000 1.134 189 H CB 2.165 31.791 29.762 -0.228 0.000 1.824 189 H HN 0.014 nan 8.280 nan 0.000 0.554 190 N N -0.114 118.535 118.700 -0.085 0.000 2.482 190 N HA -0.040 4.700 4.740 -0.001 0.000 0.179 190 N C 0.009 175.442 175.510 -0.129 0.000 1.039 190 N CA 0.216 53.220 53.050 -0.076 0.000 0.884 190 N CB 0.687 39.140 38.487 -0.057 0.000 1.113 190 N HN 0.450 nan 8.380 nan 0.000 0.440 191 S N -0.406 115.100 115.700 -0.324 0.000 2.500 191 S HA 0.515 4.984 4.470 -0.001 0.000 0.301 191 S C -1.438 172.758 174.600 -0.672 0.000 1.092 191 S CA -0.702 57.286 58.200 -0.354 0.000 1.030 191 S CB 1.044 64.110 63.200 -0.223 0.000 1.031 191 S HN 0.087 nan 8.310 nan 0.000 0.483 192 Y N 0.749 120.765 120.300 -0.472 0.000 2.442 192 Y HA 0.625 5.174 4.550 -0.001 0.000 0.344 192 Y C 0.189 175.941 175.900 -0.247 0.000 0.976 192 Y CA -0.552 57.338 58.100 -0.349 0.000 1.040 192 Y CB 2.920 41.059 38.460 -0.534 0.000 1.228 192 Y HN 0.777 nan 8.280 nan 0.000 0.451 193 T N 1.973 116.566 114.554 0.066 0.000 2.916 193 T HA 0.336 4.685 4.350 -0.001 0.000 0.298 193 T C -1.587 172.965 174.700 -0.246 0.000 1.031 193 T CA -0.600 61.459 62.100 -0.069 0.000 0.993 193 T CB 1.276 70.086 68.868 -0.096 0.000 1.045 193 T HN 0.735 nan 8.240 nan 0.000 0.454 194 c N 4.681 123.013 118.600 -0.448 0.000 2.301 194 c HA 0.719 5.289 4.570 -0.001 0.000 0.323 194 c C -0.302 173.535 174.090 -0.422 0.000 1.265 194 c CA -0.524 55.331 56.329 -0.789 0.000 1.503 194 c CB -0.879 41.051 42.510 -0.966 0.000 2.195 194 c HN 1.029 nan 8.230 nan 0.000 0.477 195 E N 4.853 124.836 120.200 -0.361 0.000 2.165 195 E HA 0.668 5.018 4.350 -0.001 0.000 0.266 195 E C -0.675 175.811 176.600 -0.191 0.000 0.889 195 E CA -0.543 55.728 56.400 -0.215 0.000 0.756 195 E CB 1.625 31.237 29.700 -0.147 0.000 1.131 195 E HN 0.797 nan 8.360 nan 0.000 0.411 196 A N 3.383 126.108 122.820 -0.159 0.000 2.289 196 A HA 0.485 4.805 4.320 -0.001 0.000 0.298 196 A C 0.040 177.568 177.584 -0.094 0.000 1.208 196 A CA -0.530 51.420 52.037 -0.145 0.000 0.845 196 A CB 0.499 19.401 19.000 -0.163 0.000 1.125 196 A HN 0.702 nan 8.150 nan 0.000 0.517 197 T N 0.657 115.166 114.554 -0.074 0.000 2.792 197 T HA 0.656 5.006 4.350 -0.001 0.000 0.280 197 T C -0.705 174.005 174.700 0.016 0.000 0.990 197 T CA -0.451 61.631 62.100 -0.030 0.000 0.960 197 T CB 0.885 69.734 68.868 -0.033 0.000 0.939 197 T HN 0.753 nan 8.240 nan 0.000 0.439 198 H N 2.151 121.156 119.070 -0.109 0.000 3.029 198 H HA 0.227 4.783 4.556 -0.001 0.000 0.358 198 H C 0.831 176.121 175.328 -0.064 0.000 1.129 198 H CA -0.772 55.206 56.048 -0.117 0.000 1.230 198 H CB 2.162 31.826 29.762 -0.163 0.000 1.827 198 H HN 0.820 nan 8.280 nan 0.000 0.530 199 K N 1.018 121.151 120.400 -0.446 0.000 2.293 199 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 199 K C 1.133 177.632 176.600 -0.168 0.000 1.045 199 K CA 2.329 58.447 56.287 -0.281 0.000 0.933 199 K CB -0.226 32.099 32.500 -0.293 0.000 0.736 199 K HN 0.490 nan 8.250 nan 0.000 0.463 200 T N -2.692 111.784 114.554 -0.130 0.000 3.051 200 T HA -0.008 4.341 4.350 -0.001 0.000 0.269 200 T C 0.859 175.588 174.700 0.049 0.000 1.127 200 T CA 0.439 62.569 62.100 0.050 0.000 1.107 200 T CB 0.049 69.061 68.868 0.240 0.000 0.898 200 T HN 0.234 nan 8.240 nan 0.000 0.517 201 S N -0.558 115.159 115.700 0.028 0.000 2.638 201 S HA 0.504 4.973 4.470 -0.001 0.000 0.274 201 S C 0.941 175.539 174.600 -0.004 0.000 1.157 201 S CA -0.094 58.115 58.200 0.016 0.000 0.826 201 S CB 1.538 64.753 63.200 0.024 0.000 1.139 201 S HN 0.335 nan 8.310 nan 0.000 0.474 202 T N 0.022 114.572 114.554 -0.006 0.000 3.010 202 T HA 0.193 4.543 4.350 -0.001 0.000 0.252 202 T C 0.904 175.595 174.700 -0.014 0.000 1.047 202 T CA 0.668 62.760 62.100 -0.013 0.000 1.140 202 T CB -0.565 68.296 68.868 -0.011 0.000 0.885 202 T HN 0.729 nan 8.240 nan 0.000 0.464 203 S N 2.478 118.171 115.700 -0.011 0.000 2.554 203 S HA 0.622 5.091 4.470 -0.001 0.000 0.278 203 S C -2.928 171.660 174.600 -0.019 0.000 1.242 203 S CA -1.583 56.608 58.200 -0.016 0.000 1.051 203 S CB 0.953 64.144 63.200 -0.014 0.000 0.986 203 S HN 0.064 nan 8.310 nan 0.000 0.502 204 P HA 0.278 nan 4.420 nan 0.000 0.271 204 P C -0.681 176.594 177.300 -0.042 0.000 1.233 204 P CA -0.433 62.643 63.100 -0.041 0.000 0.789 204 P CB 0.305 31.971 31.700 -0.056 0.000 0.951 205 I N 1.243 121.781 120.570 -0.053 0.000 2.325 205 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 205 I C 0.154 176.224 176.117 -0.079 0.000 1.019 205 I CA -0.726 60.542 61.300 -0.053 0.000 1.302 205 I CB 0.892 38.864 38.000 -0.047 0.000 1.401 205 I HN 0.076 nan 8.210 nan 0.000 0.485 206 V N 4.307 124.179 119.914 -0.070 0.000 2.459 206 V HA 0.642 4.761 4.120 -0.001 0.000 0.295 206 V C -0.488 175.559 176.094 -0.078 0.000 1.029 206 V CA -0.673 61.574 62.300 -0.087 0.000 0.874 206 V CB 1.673 33.452 31.823 -0.072 0.000 0.985 206 V HN 0.551 nan 8.190 nan 0.000 0.438 207 K N 3.188 123.528 120.400 -0.101 0.000 2.427 207 K HA 0.787 5.106 4.320 -0.001 0.000 0.252 207 K C -0.587 175.980 176.600 -0.056 0.000 0.931 207 K CA -0.221 56.023 56.287 -0.071 0.000 0.793 207 K CB 2.335 34.786 32.500 -0.082 0.000 1.211 207 K HN 1.154 nan 8.250 nan 0.000 0.426 208 S N 0.999 116.698 115.700 -0.002 0.000 2.638 208 S HA 0.837 5.307 4.470 -0.001 0.000 0.274 208 S C -0.964 173.720 174.600 0.139 0.000 1.157 208 S CA -0.903 57.306 58.200 0.015 0.000 0.826 208 S CB 1.291 64.458 63.200 -0.054 0.000 1.139 208 S HN 0.485 nan 8.310 nan 0.000 0.474 209 F N -0.715 119.293 119.950 0.096 0.000 2.613 209 F HA 0.669 5.196 4.527 -0.001 0.000 0.310 209 F C -0.992 174.895 175.800 0.145 0.000 1.085 209 F CA -0.970 57.088 58.000 0.097 0.000 0.945 209 F CB 1.241 40.297 39.000 0.094 0.000 1.298 209 F HN 0.650 nan 8.300 nan 0.000 0.455 210 N N 2.036 120.877 118.700 0.236 0.000 2.399 210 N HA 0.328 5.068 4.740 -0.001 0.000 0.295 210 N C 0.436 176.143 175.510 0.328 0.000 1.048 210 N CA -0.726 52.421 53.050 0.161 0.000 0.886 210 N CB 2.223 40.759 38.487 0.081 0.000 1.185 210 N HN 0.691 nan 8.380 nan 0.000 0.487 211 R N 0.911 121.577 120.500 0.278 0.000 2.081 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.235 211 R C 0.346 176.743 176.300 0.162 0.000 1.131 211 R CA 1.091 57.353 56.100 0.271 0.000 0.960 211 R CB -0.013 30.362 30.300 0.125 0.000 0.856 211 R HN 0.603 nan 8.270 nan 0.000 0.436 212 N N 0.000 118.762 118.700 0.103 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.092 53.050 0.070 0.000 0.885 212 N CB 0.000 38.511 38.487 0.041 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667