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 1ymm_1_E DATA FIRST_RESID 1 DATA SEQUENCE GAVVSQHPSW VISKSGTSVK IEcRSLDFQA TTMFWYRQFP KQSLMLMATS DATA SEQUENCE NEGSKATYEQ GVEKDKFLIN HASLTLSTLT VTSAHPEDSS FYIcSARDLT DATA SEQUENCE SGANNEQFFG PGTRLTVLED LKNVFPPEVA VFEPSEAEIS HTQKATLVcL DATA SEQUENCE ATGFYPDHVE LSWWVNGKEV HSGVSTDPQP LKEQPALNDS RYSLSSRLRV DATA SEQUENCE SATFWQNPRN HFRcQVQFYG LSENDEWTQD RAKPVTQIVS AEAWGR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.716 174.900 -0.307 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 A N -1.416 121.108 122.820 -0.492 0.000 2.566 2 A HA 0.935 5.251 4.320 -0.006 0.000 0.297 2 A C -1.279 175.995 177.584 -0.517 0.000 1.059 2 A CA -0.289 51.280 52.037 -0.780 0.000 0.691 2 A CB 1.787 19.898 19.000 -1.482 0.000 1.282 2 A HN 1.992 nan 8.150 nan 0.000 0.401 3 V N 0.847 120.470 119.914 -0.484 0.000 3.155 3 V HA 0.582 4.698 4.120 -0.006 0.000 0.272 3 V C -1.237 174.723 176.094 -0.223 0.000 1.639 3 V CA -0.432 61.699 62.300 -0.281 0.000 1.006 3 V CB 2.336 34.012 31.823 -0.246 0.000 1.244 3 V HN 1.517 nan 8.190 nan 0.000 0.458 4 V N 0.813 120.667 119.914 -0.101 0.000 2.932 4 V HA 0.924 5.040 4.120 -0.006 0.000 0.307 4 V C -0.565 175.513 176.094 -0.027 0.000 1.147 4 V CA -0.680 61.594 62.300 -0.044 0.000 0.951 4 V CB 2.064 33.899 31.823 0.019 0.000 1.031 4 V HN 1.074 nan 8.190 nan 0.000 0.426 5 S N 1.919 117.607 115.700 -0.019 0.000 2.775 5 S HA 0.517 4.983 4.470 -0.006 0.000 0.277 5 S C -0.885 173.733 174.600 0.028 0.000 1.156 5 S CA -0.782 57.420 58.200 0.003 0.000 1.081 5 S CB 1.214 64.409 63.200 -0.008 0.000 1.054 5 S HN 0.756 nan 8.310 nan 0.000 0.482 6 Q N 2.899 122.728 119.800 0.048 0.000 2.456 6 Q HA 0.262 4.598 4.340 -0.006 0.000 0.234 6 Q C 0.922 177.005 176.000 0.139 0.000 1.061 6 Q CA -0.454 55.408 55.803 0.098 0.000 0.896 6 Q CB 0.661 29.450 28.738 0.085 0.000 1.233 6 Q HN 0.874 nan 8.270 nan 0.000 0.506 7 H N 4.142 123.233 119.070 0.034 0.000 2.517 7 H HA -0.148 4.405 4.556 -0.006 0.000 0.292 7 H C -0.972 174.354 175.328 -0.004 0.000 1.062 7 H CA 0.897 56.955 56.048 0.017 0.000 1.117 7 H CB -0.436 29.338 29.762 0.019 0.000 1.415 7 H HN 0.456 nan 8.280 nan 0.000 0.631 8 P HA 0.006 nan 4.420 nan 0.000 0.267 8 P C -0.126 177.103 177.300 -0.118 0.000 1.328 8 P CA 0.368 63.389 63.100 -0.133 0.000 0.990 8 P CB 1.044 32.671 31.700 -0.122 0.000 1.168 9 S N 2.295 117.896 115.700 -0.165 0.000 2.345 9 S HA -0.026 4.440 4.470 -0.006 0.000 0.220 9 S C 0.523 174.824 174.600 -0.500 0.000 1.031 9 S CA 0.766 58.791 58.200 -0.292 0.000 0.996 9 S CB -0.092 62.913 63.200 -0.325 0.000 0.882 9 S HN 0.526 nan 8.310 nan 0.000 0.445 10 W N 1.530 122.516 121.300 -0.522 0.000 2.362 10 W HA 0.689 5.345 4.660 -0.007 0.000 0.316 10 W C -0.976 174.558 176.519 -1.641 0.000 1.024 10 W CA -0.814 55.873 57.345 -1.098 0.000 1.270 10 W CB 1.123 29.683 29.460 -1.499 0.000 1.273 10 W HN -0.124 nan 8.180 nan 0.000 0.424 11 V N 7.100 126.682 119.914 -0.552 0.000 2.735 11 V HA 0.603 4.719 4.120 -0.006 0.000 0.310 11 V C -1.005 175.214 176.094 0.209 0.000 1.061 11 V CA -0.904 61.317 62.300 -0.132 0.000 0.913 11 V CB 2.159 33.933 31.823 -0.082 0.000 1.005 11 V HN 0.256 nan 8.190 nan 0.000 0.428 12 I N 4.161 124.896 120.570 0.275 0.000 2.418 12 I HA 0.830 4.996 4.170 -0.006 0.000 0.287 12 I C -0.226 175.896 176.117 0.007 0.000 1.008 12 I CA -0.916 60.456 61.300 0.120 0.000 1.104 12 I CB 1.419 39.406 38.000 -0.022 0.000 1.264 12 I HN 0.567 nan 8.210 nan 0.000 0.438 13 S N 4.986 120.681 115.700 -0.009 0.000 2.538 13 S HA 0.592 5.058 4.470 -0.006 0.000 0.288 13 S C -0.495 174.080 174.600 -0.041 0.000 1.108 13 S CA -0.863 57.313 58.200 -0.039 0.000 0.971 13 S CB 1.479 64.647 63.200 -0.054 0.000 1.041 13 S HN 0.791 nan 8.310 nan 0.000 0.483 14 K N 2.196 122.569 120.400 -0.045 0.000 2.469 14 K HA 0.089 4.405 4.320 -0.006 0.000 0.274 14 K C 0.351 176.924 176.600 -0.044 0.000 0.983 14 K CA 0.258 56.525 56.287 -0.034 0.000 0.974 14 K CB 0.241 32.726 32.500 -0.024 0.000 0.913 14 K HN 0.839 nan 8.250 nan 0.000 0.493 15 S N 1.982 117.666 115.700 -0.027 0.000 2.858 15 S HA 0.212 4.678 4.470 -0.006 0.000 0.328 15 S C 0.260 174.796 174.600 -0.107 0.000 1.149 15 S CA -0.058 58.115 58.200 -0.046 0.000 1.421 15 S CB -0.633 62.578 63.200 0.017 0.000 1.461 15 S HN 0.913 nan 8.310 nan 0.000 0.587 16 G N 1.744 110.449 108.800 -0.157 0.000 2.881 16 G HA2 0.329 4.285 3.960 -0.006 0.000 0.597 16 G HA3 0.329 4.285 3.960 -0.006 0.000 0.597 16 G C -0.420 174.406 174.900 -0.122 0.000 1.188 16 G CA -0.386 44.613 45.100 -0.169 0.000 1.218 16 G HN 0.983 nan 8.290 nan 0.000 0.544 17 T N -0.525 113.945 114.554 -0.140 0.000 2.659 17 T HA 0.781 5.128 4.350 -0.006 0.000 0.278 17 T C -0.233 174.380 174.700 -0.145 0.000 1.603 17 T CA 0.068 62.098 62.100 -0.117 0.000 1.012 17 T CB 1.133 69.941 68.868 -0.100 0.000 1.987 17 T HN 1.969 nan 8.240 nan 0.000 0.429 18 S N 0.643 116.260 115.700 -0.138 0.000 2.423 18 S HA 0.540 5.006 4.470 -0.006 0.000 0.213 18 S C -1.013 173.493 174.600 -0.156 0.000 1.131 18 S CA -0.673 57.428 58.200 -0.165 0.000 1.155 18 S CB 0.940 64.057 63.200 -0.139 0.000 1.202 18 S HN 0.815 nan 8.310 nan 0.000 0.441 19 V N 4.084 123.886 119.914 -0.187 0.000 2.406 19 V HA 0.709 4.826 4.120 -0.006 0.000 0.272 19 V C -0.920 175.056 176.094 -0.197 0.000 1.043 19 V CA -0.170 62.035 62.300 -0.159 0.000 0.915 19 V CB 0.653 32.393 31.823 -0.138 0.000 0.988 19 V HN 0.857 nan 8.190 nan 0.000 0.466 20 K N 7.224 127.534 120.400 -0.150 0.000 2.307 20 K HA 0.639 4.956 4.320 -0.006 0.000 0.263 20 K C -0.983 175.553 176.600 -0.108 0.000 0.973 20 K CA -0.433 55.758 56.287 -0.160 0.000 0.846 20 K CB 1.395 33.824 32.500 -0.119 0.000 1.100 20 K HN 0.526 nan 8.250 nan 0.000 0.438 21 I N 2.048 122.527 120.570 -0.152 0.000 2.385 21 I HA 0.214 4.380 4.170 -0.006 0.000 0.294 21 I C -0.095 176.096 176.117 0.122 0.000 0.988 21 I CA -0.643 60.657 61.300 -0.001 0.000 1.265 21 I CB 1.498 39.512 38.000 0.023 0.000 1.388 21 I HN 0.585 nan 8.210 nan 0.000 0.480 22 E N 4.771 125.107 120.200 0.227 0.000 2.267 22 E HA 0.184 4.530 4.350 -0.006 0.000 0.241 22 E C -1.122 175.617 176.600 0.232 0.000 0.950 22 E CA -0.476 56.057 56.400 0.222 0.000 0.776 22 E CB 1.271 31.042 29.700 0.119 0.000 1.207 22 E HN 0.550 nan 8.360 nan 0.000 0.436 23 c N 4.388 123.189 118.600 0.335 0.000 2.657 23 c HA 0.181 4.747 4.570 -0.006 0.000 0.404 23 c C 0.619 174.711 174.090 0.003 0.000 1.369 23 c CA -0.257 56.080 56.329 0.014 0.000 1.665 23 c CB -1.018 41.259 42.510 -0.389 0.000 2.453 23 c HN 0.659 nan 8.230 nan 0.000 0.599 24 R N 4.536 125.036 120.500 -0.001 0.000 2.944 24 R HA 0.812 5.148 4.340 -0.006 0.000 0.233 24 R C -0.539 175.788 176.300 0.045 0.000 1.346 24 R CA -0.307 55.798 56.100 0.008 0.000 1.082 24 R CB 0.744 31.036 30.300 -0.013 0.000 1.434 24 R HN 0.740 nan 8.270 nan 0.000 0.510 25 S N -0.610 115.136 115.700 0.077 0.000 2.599 25 S HA 0.448 4.915 4.470 -0.006 0.000 0.287 25 S C 0.389 174.952 174.600 -0.062 0.000 1.105 25 S CA -0.754 57.519 58.200 0.121 0.000 0.899 25 S CB 1.562 65.113 63.200 0.586 0.000 1.100 25 S HN 0.530 nan 8.310 nan 0.000 0.482 26 L N 0.954 121.976 121.223 -0.334 0.000 1.972 26 L HA 0.344 4.680 4.340 -0.006 0.000 0.209 26 L C 0.919 177.710 176.870 -0.132 0.000 1.125 26 L CA 2.313 56.991 54.840 -0.271 0.000 0.784 26 L CB -0.468 41.350 42.059 -0.402 0.000 0.902 26 L HN 1.027 nan 8.230 nan 0.000 0.444 27 D N -1.944 118.374 120.400 -0.136 0.000 2.636 27 D HA 0.141 4.777 4.640 -0.006 0.000 0.270 27 D C -0.355 176.033 176.300 0.145 0.000 1.430 27 D CA -0.374 53.633 54.000 0.011 0.000 0.796 27 D CB -0.098 40.687 40.800 -0.025 0.000 1.117 27 D HN 0.104 nan 8.370 nan 0.000 0.480 28 F N 0.022 119.997 119.950 0.041 0.000 2.579 28 F HA 0.686 5.210 4.527 -0.007 0.000 0.324 28 F C -0.731 175.104 175.800 0.058 0.000 1.058 28 F CA -2.056 55.984 58.000 0.066 0.000 0.944 28 F CB 0.789 39.863 39.000 0.125 0.000 1.245 28 F HN -0.200 nan 8.300 nan 0.000 0.477 29 Q N 1.656 121.548 119.800 0.154 0.000 2.290 29 Q HA 0.708 5.044 4.340 -0.006 0.000 0.259 29 Q C -0.904 174.936 176.000 -0.267 0.000 0.941 29 Q CA -0.918 54.886 55.803 0.003 0.000 0.912 29 Q CB 1.973 30.719 28.738 0.013 0.000 1.244 29 Q HN 0.862 nan 8.270 nan 0.000 0.441 30 A N 2.332 125.037 122.820 -0.193 0.000 2.394 30 A HA 0.257 4.574 4.320 -0.006 0.000 0.333 30 A C 0.715 178.289 177.584 -0.017 0.000 1.397 30 A CA -0.500 51.392 52.037 -0.242 0.000 0.884 30 A CB 0.888 19.749 19.000 -0.233 0.000 1.147 30 A HN 0.769 nan 8.150 nan 0.000 0.505 31 T N 1.263 115.778 114.554 -0.065 0.000 2.867 31 T HA 0.036 4.382 4.350 -0.006 0.000 0.268 31 T C 0.759 175.418 174.700 -0.067 0.000 1.057 31 T CA 2.196 64.259 62.100 -0.062 0.000 1.136 31 T CB -0.036 68.772 68.868 -0.099 0.000 0.874 31 T HN 0.671 nan 8.240 nan 0.000 0.466 32 T N 1.314 115.844 114.554 -0.039 0.000 2.909 32 T HA 0.711 5.058 4.350 -0.006 0.000 0.299 32 T C -0.805 173.792 174.700 -0.173 0.000 1.073 32 T CA -0.704 61.329 62.100 -0.113 0.000 0.999 32 T CB 2.268 70.994 68.868 -0.237 0.000 1.098 32 T HN 0.088 nan 8.240 nan 0.000 0.477 33 M N 1.521 120.903 119.600 -0.363 0.000 2.744 33 M HA 0.749 5.225 4.480 -0.006 0.000 0.283 33 M C -1.697 174.123 176.300 -0.800 0.000 1.275 33 M CA -0.868 54.212 55.300 -0.367 0.000 0.796 33 M CB 2.054 34.507 32.600 -0.247 0.000 1.739 33 M HN 0.500 nan 8.290 nan 0.000 0.454 34 F N -0.832 118.930 119.950 -0.314 0.000 2.626 34 F HA 0.564 5.087 4.527 -0.006 0.000 0.311 34 F C -1.682 173.804 175.800 -0.524 0.000 1.088 34 F CA -0.816 56.988 58.000 -0.327 0.000 0.949 34 F CB 1.330 40.087 39.000 -0.403 0.000 1.322 34 F HN 0.453 nan 8.300 nan 0.000 0.461 35 W N 1.785 123.046 121.300 -0.064 0.000 2.424 35 W HA 0.601 5.258 4.660 -0.006 0.000 0.318 35 W C -1.537 174.964 176.519 -0.031 0.000 1.016 35 W CA -0.694 56.654 57.345 0.005 0.000 1.268 35 W CB 1.019 30.484 29.460 0.008 0.000 1.297 35 W HN 0.253 nan 8.180 nan 0.000 0.428 36 Y N 2.078 122.550 120.300 0.287 0.000 2.342 36 Y HA 0.463 5.009 4.550 -0.007 0.000 0.334 36 Y C 0.569 176.636 175.900 0.278 0.000 1.067 36 Y CA -1.303 56.945 58.100 0.247 0.000 1.128 36 Y CB 1.457 40.025 38.460 0.181 0.000 1.200 36 Y HN 0.255 nan 8.280 nan 0.000 0.464 37 R N 4.070 124.823 120.500 0.421 0.000 2.312 37 R HA 0.262 4.598 4.340 -0.006 0.000 0.310 37 R C -0.872 175.610 176.300 0.303 0.000 1.064 37 R CA -0.552 55.713 56.100 0.274 0.000 0.983 37 R CB 0.493 31.005 30.300 0.354 0.000 1.139 37 R HN 0.911 nan 8.270 nan 0.000 0.536 38 Q N 3.178 123.105 119.800 0.212 0.000 2.204 38 Q HA 0.436 4.772 4.340 -0.006 0.000 0.254 38 Q C -1.231 175.039 176.000 0.450 0.000 0.981 38 Q CA -0.558 55.514 55.803 0.449 0.000 0.897 38 Q CB 1.114 30.043 28.738 0.319 0.000 1.273 38 Q HN 0.314 nan 8.270 nan 0.000 0.464 39 F N -0.903 119.095 119.950 0.080 0.000 3.141 39 F HA 0.484 5.008 4.527 -0.006 0.000 0.346 39 F C -1.473 174.363 175.800 0.060 0.000 1.368 39 F CA -1.972 56.065 58.000 0.062 0.000 1.063 39 F CB -0.908 38.119 39.000 0.046 0.000 1.593 39 F HN 0.507 nan 8.300 nan 0.000 0.482 40 P HA -0.115 nan 4.420 nan 0.000 0.213 40 P C 0.546 177.909 177.300 0.105 0.000 1.170 40 P CA 2.320 65.507 63.100 0.145 0.000 0.898 40 P CB 0.556 32.325 31.700 0.116 0.000 0.787 41 K N -1.627 118.820 120.400 0.078 0.000 2.309 41 K HA 0.102 4.418 4.320 -0.006 0.000 0.210 41 K C 0.675 177.290 176.600 0.024 0.000 1.114 41 K CA -0.211 56.101 56.287 0.040 0.000 0.912 41 K CB -0.289 32.221 32.500 0.017 0.000 1.198 41 K HN -0.049 nan 8.250 nan 0.000 0.471 42 Q N 2.157 121.945 119.800 -0.020 0.000 2.757 42 Q HA -0.079 4.257 4.340 -0.006 0.000 0.366 42 Q C -0.111 175.892 176.000 0.005 0.000 1.083 42 Q CA 0.416 56.186 55.803 -0.055 0.000 1.146 42 Q CB 0.197 28.821 28.738 -0.190 0.000 1.060 42 Q HN 0.054 nan 8.270 nan 0.000 0.416 43 S N 2.992 118.696 115.700 0.008 0.000 2.552 43 S HA 0.037 4.504 4.470 -0.006 0.000 0.289 43 S C -0.002 174.641 174.600 0.072 0.000 1.304 43 S CA -0.808 57.410 58.200 0.031 0.000 1.063 43 S CB 0.247 63.456 63.200 0.016 0.000 0.848 43 S HN 0.458 nan 8.310 nan 0.000 0.499 44 L N 4.774 126.046 121.223 0.082 0.000 2.795 44 L HA -0.104 4.233 4.340 -0.006 0.000 0.290 44 L C 0.491 177.503 176.870 0.235 0.000 1.206 44 L CA 1.329 56.254 54.840 0.141 0.000 0.919 44 L CB -1.144 40.919 42.059 0.006 0.000 1.227 44 L HN 0.806 nan 8.230 nan 0.000 0.483 45 M N 5.516 125.301 119.600 0.310 0.000 2.300 45 M HA 0.367 4.843 4.480 -0.006 0.000 0.348 45 M C -0.412 176.109 176.300 0.367 0.000 1.151 45 M CA -0.899 54.578 55.300 0.296 0.000 1.046 45 M CB 1.320 34.048 32.600 0.213 0.000 1.647 45 M HN 0.332 nan 8.290 nan 0.000 0.451 46 L N 4.236 125.605 121.223 0.242 0.000 2.315 46 L HA 0.243 4.579 4.340 -0.006 0.000 0.283 46 L C 0.320 177.202 176.870 0.020 0.000 1.089 46 L CA 0.115 54.943 54.840 -0.020 0.000 0.833 46 L CB -0.254 41.767 42.059 -0.064 0.000 1.170 46 L HN 1.032 nan 8.230 nan 0.000 0.442 47 M N 2.281 121.900 119.600 0.033 0.000 2.276 47 M HA 0.303 4.779 4.480 -0.006 0.000 0.262 47 M C 0.753 177.056 176.300 0.005 0.000 1.098 47 M CA 1.403 56.731 55.300 0.046 0.000 1.167 47 M CB 0.363 33.027 32.600 0.106 0.000 1.337 47 M HN 0.898 nan 8.290 nan 0.000 0.446 48 A N -0.816 122.031 122.820 0.045 0.000 2.586 48 A HA 0.630 4.946 4.320 -0.006 0.000 0.290 48 A C -1.032 176.598 177.584 0.076 0.000 1.086 48 A CA -0.714 51.347 52.037 0.039 0.000 0.665 48 A CB 1.016 20.026 19.000 0.017 0.000 1.279 48 A HN 0.134 nan 8.150 nan 0.000 0.423 49 T N 1.836 116.416 114.554 0.042 0.000 2.829 49 T HA 0.692 5.039 4.350 -0.006 0.000 0.280 49 T C -0.217 174.434 174.700 -0.082 0.000 0.999 49 T CA -0.063 61.962 62.100 -0.125 0.000 0.983 49 T CB 1.285 70.099 68.868 -0.091 0.000 0.968 49 T HN 1.318 nan 8.240 nan 0.000 0.446 50 S N 2.967 118.585 115.700 -0.138 0.000 2.532 50 S HA 0.762 5.228 4.470 -0.006 0.000 0.299 50 S C -1.098 173.519 174.600 0.030 0.000 1.105 50 S CA -1.071 57.154 58.200 0.042 0.000 1.018 50 S CB 1.091 64.430 63.200 0.231 0.000 1.021 50 S HN 0.779 nan 8.310 nan 0.000 0.483 51 N N 0.818 119.437 118.700 -0.135 0.000 2.425 51 N HA 0.280 5.016 4.740 -0.006 0.000 0.289 51 N C -0.658 174.457 175.510 -0.660 0.000 1.074 51 N CA -0.673 52.100 53.050 -0.462 0.000 0.905 51 N CB 1.549 39.865 38.487 -0.285 0.000 1.586 51 N HN 0.765 nan 8.380 nan 0.000 0.490 52 E N 1.714 121.190 120.200 -1.207 0.000 2.470 52 E HA 0.371 4.717 4.350 -0.006 0.000 0.258 52 E C 0.830 177.243 176.600 -0.313 0.000 1.295 52 E CA 0.823 56.857 56.400 -0.610 0.000 1.032 52 E CB -0.187 29.263 29.700 -0.417 0.000 0.980 52 E HN 1.014 nan 8.360 nan 0.000 0.500 53 G N 0.778 109.471 108.800 -0.179 0.000 2.325 53 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.248 53 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.248 53 G C 0.784 175.620 174.900 -0.107 0.000 1.108 53 G CA 0.484 45.511 45.100 -0.123 0.000 0.881 53 G HN 0.792 nan 8.290 nan 0.000 0.494 54 S N -0.178 115.467 115.700 -0.091 0.000 2.746 54 S HA -0.405 4.061 4.470 -0.006 0.000 0.526 54 S C 1.308 175.867 174.600 -0.068 0.000 0.959 54 S CA 2.389 60.550 58.200 -0.065 0.000 3.281 54 S CB -0.706 62.467 63.200 -0.044 0.000 2.286 54 S HN 1.434 nan 8.310 nan 0.000 0.525 55 K N 2.335 122.697 120.400 -0.062 0.000 4.546 55 K HA -0.250 4.066 4.320 -0.006 0.000 0.278 55 K C 1.310 177.878 176.600 -0.053 0.000 0.746 55 K CA 0.327 56.578 56.287 -0.060 0.000 0.826 55 K CB -0.886 31.568 32.500 -0.076 0.000 1.996 55 K HN 0.571 nan 8.250 nan 0.000 0.387 56 A N 2.941 125.746 122.820 -0.024 0.000 1.906 56 A HA -0.278 4.038 4.320 -0.006 0.000 0.236 56 A C 1.037 178.625 177.584 0.006 0.000 1.793 56 A CA 2.399 54.434 52.037 -0.004 0.000 0.813 56 A CB -0.456 18.551 19.000 0.012 0.000 0.841 56 A HN 0.915 nan 8.150 nan 0.000 0.491 57 T N -5.681 108.894 114.554 0.035 0.000 3.162 57 T HA 0.275 4.621 4.350 -0.006 0.000 0.377 57 T C -1.981 172.795 174.700 0.126 0.000 1.774 57 T CA 0.027 62.157 62.100 0.051 0.000 1.038 57 T CB -0.302 68.583 68.868 0.028 0.000 1.819 57 T HN 1.236 nan 8.240 nan 0.000 0.507 58 Y N 2.839 123.118 120.300 -0.035 0.000 2.555 58 Y HA 0.642 5.189 4.550 -0.006 0.000 0.326 58 Y C 0.098 175.993 175.900 -0.009 0.000 0.984 58 Y CA -0.829 57.258 58.100 -0.021 0.000 1.298 58 Y CB 1.037 39.485 38.460 -0.020 0.000 1.094 58 Y HN 0.734 nan 8.280 nan 0.000 0.500 59 E N 3.915 123.936 120.200 -0.300 0.000 2.376 59 E HA 0.028 4.374 4.350 -0.006 0.000 0.266 59 E C 0.159 176.476 176.600 -0.472 0.000 1.009 59 E CA 0.019 56.252 56.400 -0.278 0.000 0.902 59 E CB 0.521 30.098 29.700 -0.205 0.000 0.972 59 E HN 0.640 nan 8.360 nan 0.000 0.439 60 Q N 2.945 122.588 119.800 -0.262 0.000 2.214 60 Q HA 0.226 4.562 4.340 -0.006 0.000 0.168 60 Q C 1.362 177.266 176.000 -0.159 0.000 1.047 60 Q CA 0.340 56.015 55.803 -0.213 0.000 1.102 60 Q CB -0.658 28.048 28.738 -0.054 0.000 1.458 60 Q HN 0.566 nan 8.270 nan 0.000 0.561 61 G N 0.200 108.954 108.800 -0.076 0.000 3.336 61 G HA2 -0.370 3.587 3.960 -0.006 0.000 0.378 61 G HA3 -0.370 3.587 3.960 -0.006 0.000 0.378 61 G C 0.469 175.331 174.900 -0.063 0.000 2.092 61 G CA 2.501 47.572 45.100 -0.049 0.000 2.370 61 G HN 1.464 nan 8.290 nan 0.000 0.944 62 V N 0.183 120.051 119.914 -0.077 0.000 4.036 62 V HA 0.454 4.570 4.120 -0.006 0.000 0.235 62 V C -0.482 175.565 176.094 -0.079 0.000 1.341 62 V CA 0.788 63.045 62.300 -0.071 0.000 1.102 62 V CB 0.520 32.316 31.823 -0.044 0.000 0.913 62 V HN 1.055 nan 8.190 nan 0.000 0.483 63 E N 4.974 125.114 120.200 -0.100 0.000 2.671 63 E HA 0.136 4.483 4.350 -0.006 0.000 0.204 63 E C 1.218 177.746 176.600 -0.119 0.000 0.940 63 E CA 0.028 56.354 56.400 -0.123 0.000 1.328 63 E CB 0.273 29.873 29.700 -0.167 0.000 1.214 63 E HN 0.735 nan 8.360 nan 0.000 0.624 64 K N 1.851 122.195 120.400 -0.094 0.000 2.261 64 K HA -0.412 3.904 4.320 -0.006 0.000 0.198 64 K C 0.766 177.347 176.600 -0.032 0.000 0.749 64 K CA 2.767 59.013 56.287 -0.069 0.000 1.080 64 K CB -1.816 30.652 32.500 -0.052 0.000 1.044 64 K HN 0.123 nan 8.250 nan 0.000 0.617 65 D N 2.071 122.470 120.400 -0.002 0.000 1.740 65 D HA -0.071 4.565 4.640 -0.006 0.000 0.295 65 D C 0.522 176.871 176.300 0.080 0.000 1.251 65 D CA 1.099 55.119 54.000 0.034 0.000 1.068 65 D CB -0.561 40.269 40.800 0.050 0.000 1.835 65 D HN 0.432 nan 8.370 nan 0.000 0.619 66 K N -0.910 119.584 120.400 0.157 0.000 2.339 66 K HA 0.146 4.462 4.320 -0.006 0.000 0.260 66 K C -0.204 176.673 176.600 0.462 0.000 0.989 66 K CA 0.240 56.667 56.287 0.234 0.000 0.888 66 K CB 0.003 32.649 32.500 0.243 0.000 0.983 66 K HN 0.355 nan 8.250 nan 0.000 0.515 67 F N -1.883 118.005 119.950 -0.104 0.000 2.298 67 F HA -0.169 4.355 4.527 -0.005 0.000 0.273 67 F C -0.324 175.348 175.800 -0.213 0.000 0.674 67 F CA -0.516 57.383 58.000 -0.168 0.000 1.885 67 F CB -1.555 37.352 39.000 -0.155 0.000 2.292 67 F HN 0.287 nan 8.300 nan 0.000 0.312 68 L N 3.267 124.462 121.223 -0.047 0.000 2.737 68 L HA -0.081 4.255 4.340 -0.006 0.000 0.279 68 L C 0.694 177.477 176.870 -0.146 0.000 1.200 68 L CA 0.383 55.172 54.840 -0.085 0.000 0.952 68 L CB -0.225 41.792 42.059 -0.071 0.000 1.240 68 L HN 0.040 nan 8.230 nan 0.000 0.486 69 I N 3.835 124.329 120.570 -0.127 0.000 2.337 69 I HA 0.124 4.290 4.170 -0.006 0.000 0.291 69 I C -0.023 176.071 176.117 -0.038 0.000 1.046 69 I CA -0.259 60.964 61.300 -0.128 0.000 1.324 69 I CB 0.656 38.608 38.000 -0.079 0.000 1.409 69 I HN 0.561 nan 8.210 nan 0.000 0.494 70 N N 4.751 123.438 118.700 -0.022 0.000 2.776 70 N HA 0.206 4.942 4.740 -0.006 0.000 0.245 70 N C -0.456 175.109 175.510 0.092 0.000 1.121 70 N CA -0.567 52.499 53.050 0.026 0.000 0.852 70 N CB 0.262 38.746 38.487 -0.006 0.000 1.142 70 N HN 0.557 nan 8.380 nan 0.000 0.514 71 H N 1.039 120.117 119.070 0.013 0.000 2.723 71 H HA 0.523 5.075 4.556 -0.006 0.000 0.294 71 H C 0.176 175.506 175.328 0.004 0.000 1.079 71 H CA -0.402 55.660 56.048 0.022 0.000 1.411 71 H CB 0.781 30.548 29.762 0.009 0.000 1.439 71 H HN 0.678 nan 8.280 nan 0.000 0.474 72 A N 3.088 126.084 122.820 0.293 0.000 2.295 72 A HA -0.002 4.314 4.320 -0.006 0.000 0.193 72 A C 1.935 179.617 177.584 0.163 0.000 1.512 72 A CA 0.366 52.509 52.037 0.176 0.000 1.103 72 A CB -0.247 18.802 19.000 0.082 0.000 1.331 72 A HN 0.679 nan 8.150 nan 0.000 0.501 73 S N -0.006 115.789 115.700 0.159 0.000 2.326 73 S HA 0.130 4.596 4.470 -0.006 0.000 0.211 73 S C 0.968 175.641 174.600 0.122 0.000 1.031 73 S CA 1.239 59.499 58.200 0.100 0.000 0.985 73 S CB -0.629 62.600 63.200 0.049 0.000 0.961 73 S HN 1.442 nan 8.310 nan 0.000 0.436 74 L N 0.592 121.920 121.223 0.174 0.000 3.610 74 L HA -0.177 4.159 4.340 -0.006 0.000 0.425 74 L C 0.156 177.081 176.870 0.092 0.000 1.254 74 L CA 0.931 55.868 54.840 0.161 0.000 0.874 74 L CB -1.695 40.426 42.059 0.104 0.000 1.932 74 L HN 0.663 nan 8.230 nan 0.000 0.790 75 T N -2.174 112.435 114.554 0.090 0.000 3.824 75 T HA 0.239 4.585 4.350 -0.006 0.000 0.274 75 T C -0.004 174.708 174.700 0.021 0.000 0.906 75 T CA 0.275 62.424 62.100 0.082 0.000 1.170 75 T CB 0.294 69.204 68.868 0.070 0.000 1.047 75 T HN 0.181 nan 8.240 nan 0.000 0.421 76 L N 2.380 123.588 121.223 -0.026 0.000 2.440 76 L HA 0.812 5.148 4.340 -0.006 0.000 0.262 76 L C -0.285 176.449 176.870 -0.227 0.000 1.072 76 L CA -0.147 54.651 54.840 -0.070 0.000 0.798 76 L CB 1.679 43.727 42.059 -0.018 0.000 1.307 76 L HN 0.665 nan 8.230 nan 0.000 0.475 77 S N -0.548 115.089 115.700 -0.106 0.000 2.727 77 S HA 0.720 5.186 4.470 -0.006 0.000 0.278 77 S C -1.164 173.512 174.600 0.127 0.000 1.186 77 S CA -0.612 57.556 58.200 -0.054 0.000 0.836 77 S CB 2.222 65.434 63.200 0.019 0.000 1.186 77 S HN 0.591 nan 8.310 nan 0.000 0.499 78 T N 1.123 115.762 114.554 0.143 0.000 3.393 78 T HA 0.435 4.781 4.350 -0.006 0.000 0.359 78 T C -1.832 172.697 174.700 -0.284 0.000 1.380 78 T CA -0.533 61.564 62.100 -0.006 0.000 1.132 78 T CB 1.162 70.014 68.868 -0.028 0.000 1.284 78 T HN 0.794 nan 8.240 nan 0.000 0.477 79 L N 3.323 124.190 121.223 -0.592 0.000 2.366 79 L HA 0.513 4.849 4.340 -0.006 0.000 0.266 79 L C -0.644 175.908 176.870 -0.530 0.000 1.010 79 L CA -0.395 53.936 54.840 -0.848 0.000 0.879 79 L CB 0.782 41.796 42.059 -1.742 0.000 1.228 79 L HN 0.703 nan 8.230 nan 0.000 0.439 80 T N 3.426 117.760 114.554 -0.366 0.000 2.781 80 T HA 0.286 4.632 4.350 -0.006 0.000 0.305 80 T C 0.264 174.745 174.700 -0.365 0.000 1.001 80 T CA -0.305 61.611 62.100 -0.306 0.000 0.950 80 T CB 1.176 69.919 68.868 -0.210 0.000 0.955 80 T HN 0.223 nan 8.240 nan 0.000 0.471 81 V N 4.546 124.159 119.914 -0.502 0.000 2.843 81 V HA 0.320 4.436 4.120 -0.006 0.000 0.305 81 V C 1.110 176.852 176.094 -0.586 0.000 1.065 81 V CA -0.455 61.331 62.300 -0.856 0.000 1.116 81 V CB 0.772 31.956 31.823 -1.065 0.000 0.968 81 V HN 1.023 nan 8.190 nan 0.000 0.487 82 T N 0.847 115.057 114.554 -0.572 0.000 2.918 82 T HA 0.637 4.984 4.350 -0.006 0.000 0.286 82 T C 0.189 174.722 174.700 -0.279 0.000 1.026 82 T CA 0.271 62.187 62.100 -0.306 0.000 1.031 82 T CB 1.647 70.415 68.868 -0.168 0.000 1.046 82 T HN 1.273 nan 8.240 nan 0.000 0.479 83 S N 0.868 116.447 115.700 -0.202 0.000 3.330 83 S HA 0.110 4.577 4.470 -0.006 0.000 0.630 83 S C 0.037 174.477 174.600 -0.268 0.000 2.776 83 S CA 1.206 59.286 58.200 -0.201 0.000 3.494 83 S CB -1.446 61.657 63.200 -0.161 0.000 0.291 83 S HN 2.700 nan 8.310 nan 0.000 1.451 84 A N 0.053 122.657 122.820 -0.360 0.000 2.550 84 A HA 0.652 4.968 4.320 -0.006 0.000 0.295 84 A C -1.186 176.105 177.584 -0.489 0.000 1.001 84 A CA 0.001 51.855 52.037 -0.305 0.000 0.660 84 A CB 0.794 19.674 19.000 -0.199 0.000 1.308 84 A HN 1.213 nan 8.150 nan 0.000 0.426 85 H N -0.206 118.891 119.070 0.045 0.000 3.037 85 H HA 0.447 5.000 4.556 -0.006 0.000 0.336 85 H C -2.788 172.593 175.328 0.088 0.000 1.323 85 H CA -0.993 55.099 56.048 0.073 0.000 1.159 85 H CB 2.376 32.197 29.762 0.100 0.000 1.882 85 H HN 0.461 nan 8.280 nan 0.000 0.535 86 P HA 0.191 nan 4.420 nan 0.000 0.218 86 P C 0.050 177.446 177.300 0.161 0.000 1.826 86 P CA 0.216 63.416 63.100 0.167 0.000 0.946 86 P CB 0.389 32.174 31.700 0.142 0.000 1.728 87 E N -0.041 120.270 120.200 0.185 0.000 2.633 87 E HA -0.003 4.343 4.350 -0.006 0.000 0.214 87 E C 0.569 177.278 176.600 0.183 0.000 0.898 87 E CA 0.413 56.913 56.400 0.168 0.000 1.422 87 E CB 0.086 29.871 29.700 0.140 0.000 1.398 87 E HN 0.384 nan 8.360 nan 0.000 0.752 88 D N 0.842 121.377 120.400 0.226 0.000 2.328 88 D HA -0.045 4.591 4.640 -0.006 0.000 0.221 88 D C 0.247 176.660 176.300 0.188 0.000 1.072 88 D CA -0.047 54.124 54.000 0.286 0.000 0.850 88 D CB 0.004 41.073 40.800 0.449 0.000 0.922 88 D HN -0.136 nan 8.370 nan 0.000 0.516 89 S N -0.595 115.161 115.700 0.094 0.000 2.405 89 S HA 0.590 5.057 4.470 -0.006 0.000 0.291 89 S C -0.006 174.500 174.600 -0.157 0.000 1.137 89 S CA -0.640 57.585 58.200 0.042 0.000 1.061 89 S CB 0.706 63.961 63.200 0.092 0.000 1.001 89 S HN 0.116 nan 8.310 nan 0.000 0.507 90 S N 1.670 117.181 115.700 -0.315 0.000 2.703 90 S HA 0.555 5.021 4.470 -0.006 0.000 0.273 90 S C -1.457 172.864 174.600 -0.465 0.000 1.178 90 S CA -0.797 57.060 58.200 -0.571 0.000 0.838 90 S CB 0.376 62.785 63.200 -1.318 0.000 1.178 90 S HN 0.652 nan 8.310 nan 0.000 0.494 91 F N 2.096 121.721 119.950 -0.541 0.000 2.385 91 F HA 0.636 5.159 4.527 -0.007 0.000 0.336 91 F C -1.354 174.183 175.800 -0.439 0.000 1.100 91 F CA -1.199 56.596 58.000 -0.341 0.000 1.116 91 F CB 0.420 39.351 39.000 -0.114 0.000 1.166 91 F HN 0.459 nan 8.300 nan 0.000 0.511 92 Y N 6.794 127.031 120.300 -0.104 0.000 2.426 92 Y HA 0.398 4.944 4.550 -0.007 0.000 0.325 92 Y C -0.088 175.635 175.900 -0.295 0.000 0.989 92 Y CA -1.181 56.873 58.100 -0.077 0.000 1.284 92 Y CB 0.808 39.353 38.460 0.141 0.000 1.104 92 Y HN 0.445 nan 8.280 nan 0.000 0.481 93 I N 0.947 121.416 120.570 -0.167 0.000 2.607 93 I HA 0.897 5.063 4.170 -0.006 0.000 0.305 93 I C -0.355 175.794 176.117 0.053 0.000 0.995 93 I CA -0.875 60.320 61.300 -0.174 0.000 1.148 93 I CB 1.747 39.604 38.000 -0.237 0.000 1.323 93 I HN 0.535 nan 8.210 nan 0.000 0.461 94 c N 2.769 121.300 118.600 -0.115 0.000 2.609 94 c HA 0.897 5.463 4.570 -0.006 0.000 0.313 94 c C 0.302 174.249 174.090 -0.238 0.000 1.175 94 c CA -0.168 55.955 56.329 -0.343 0.000 1.434 94 c CB 0.632 42.483 42.510 -1.098 0.000 2.005 94 c HN 1.070 nan 8.230 nan 0.000 0.471 95 S N 1.995 117.541 115.700 -0.257 0.000 2.768 95 S HA 0.946 5.412 4.470 -0.006 0.000 0.300 95 S C -0.309 174.239 174.600 -0.086 0.000 1.122 95 S CA -0.119 57.856 58.200 -0.375 0.000 0.995 95 S CB 1.590 64.240 63.200 -0.917 0.000 1.195 95 S HN 2.558 nan 8.310 nan 0.000 0.547 96 A N 0.879 123.684 122.820 -0.025 0.000 2.599 96 A HA 0.485 4.801 4.320 -0.006 0.000 0.300 96 A C -0.252 177.254 177.584 -0.131 0.000 1.151 96 A CA -0.701 51.349 52.037 0.021 0.000 0.883 96 A CB 0.256 19.320 19.000 0.107 0.000 1.480 96 A HN 0.877 nan 8.150 nan 0.000 0.401 97 R N 1.648 122.104 120.500 -0.072 0.000 2.523 97 R HA -0.023 4.313 4.340 -0.006 0.000 0.281 97 R C -0.492 175.587 176.300 -0.369 0.000 0.969 97 R CA 0.588 56.565 56.100 -0.204 0.000 1.093 97 R CB 0.332 30.613 30.300 -0.031 0.000 0.917 97 R HN 0.622 nan 8.270 nan 0.000 0.408 98 D N 5.008 125.163 120.400 -0.410 0.000 2.359 98 D HA -0.057 4.579 4.640 -0.006 0.000 0.250 98 D C 1.548 177.723 176.300 -0.207 0.000 1.264 98 D CA -0.072 53.713 54.000 -0.358 0.000 0.911 98 D CB 0.506 41.285 40.800 -0.035 0.000 1.056 98 D HN 0.669 nan 8.370 nan 0.000 0.499 99 L N 3.126 124.213 121.223 -0.227 0.000 2.326 99 L HA -0.272 4.064 4.340 -0.006 0.000 0.218 99 L C 1.530 178.357 176.870 -0.072 0.000 1.098 99 L CA 2.109 56.871 54.840 -0.130 0.000 0.778 99 L CB -0.292 41.697 42.059 -0.118 0.000 0.893 99 L HN 0.550 nan 8.230 nan 0.000 0.440 100 T N -2.841 111.684 114.554 -0.048 0.000 3.040 100 T HA 0.055 4.401 4.350 -0.006 0.000 0.250 100 T C 1.742 176.437 174.700 -0.008 0.000 1.058 100 T CA 0.731 62.822 62.100 -0.014 0.000 0.988 100 T CB 0.011 68.888 68.868 0.014 0.000 0.993 100 T HN 0.530 nan 8.240 nan 0.000 0.519 101 S N 0.856 116.544 115.700 -0.021 0.000 2.372 101 S HA 0.088 4.554 4.470 -0.006 0.000 0.227 101 S C 1.874 176.465 174.600 -0.015 0.000 1.044 101 S CA 1.508 59.698 58.200 -0.016 0.000 1.050 101 S CB -1.146 62.021 63.200 -0.055 0.000 0.901 101 S HN 1.098 nan 8.310 nan 0.000 0.447 102 G N 1.603 110.388 108.800 -0.025 0.000 2.595 102 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.297 102 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.297 102 G C 0.438 175.326 174.900 -0.020 0.000 1.181 102 G CA 0.372 45.460 45.100 -0.020 0.000 0.963 102 G HN 1.105 nan 8.290 nan 0.000 0.541 103 A N 0.994 123.806 122.820 -0.013 0.000 2.398 103 A HA 0.512 4.828 4.320 -0.006 0.000 0.264 103 A C 1.250 178.825 177.584 -0.015 0.000 1.564 103 A CA 1.430 53.460 52.037 -0.013 0.000 0.828 103 A CB -0.551 18.445 19.000 -0.007 0.000 1.444 103 A HN 2.418 nan 8.150 nan 0.000 0.565 104 N N 0.100 118.793 118.700 -0.011 0.000 2.726 104 N HA -0.203 4.533 4.740 -0.006 0.000 0.287 104 N C -0.534 174.958 175.510 -0.029 0.000 1.052 104 N CA 0.859 53.902 53.050 -0.011 0.000 0.805 104 N CB -1.422 37.066 38.487 0.002 0.000 0.944 104 N HN 0.610 nan 8.380 nan 0.000 0.574 105 N N 1.048 119.723 118.700 -0.041 0.000 2.386 105 N HA -0.037 4.699 4.740 -0.006 0.000 0.273 105 N C -0.525 174.919 175.510 -0.111 0.000 1.331 105 N CA 0.731 53.739 53.050 -0.071 0.000 0.891 105 N CB 0.187 38.634 38.487 -0.066 0.000 1.139 105 N HN 0.462 nan 8.380 nan 0.000 0.487 106 E N 2.540 122.638 120.200 -0.171 0.000 2.102 106 E HA 0.186 4.532 4.350 -0.006 0.000 0.263 106 E C -0.654 175.563 176.600 -0.638 0.000 0.894 106 E CA -0.419 55.800 56.400 -0.303 0.000 0.746 106 E CB 0.940 30.523 29.700 -0.195 0.000 1.129 106 E HN 0.531 nan 8.360 nan 0.000 0.416 107 Q N 1.748 121.189 119.800 -0.599 0.000 2.241 107 Q HA 0.551 4.888 4.340 -0.006 0.000 0.262 107 Q C -1.256 174.371 176.000 -0.622 0.000 1.014 107 Q CA -0.771 54.665 55.803 -0.613 0.000 0.885 107 Q CB 1.437 29.932 28.738 -0.405 0.000 1.311 107 Q HN 0.359 nan 8.270 nan 0.000 0.461 108 F N 1.253 121.261 119.950 0.097 0.000 2.828 108 F HA 0.360 4.883 4.527 -0.007 0.000 0.355 108 F C -1.074 174.808 175.800 0.137 0.000 1.200 108 F CA -1.054 57.062 58.000 0.194 0.000 1.062 108 F CB 0.399 39.533 39.000 0.223 0.000 1.351 108 F HN 0.348 nan 8.300 nan 0.000 0.504 109 F N 1.313 121.353 119.950 0.150 0.000 2.506 109 F HA 0.504 5.027 4.527 -0.007 0.000 0.351 109 F C 1.321 177.131 175.800 0.017 0.000 1.136 109 F CA -0.469 57.555 58.000 0.039 0.000 1.298 109 F CB 0.283 39.255 39.000 -0.047 0.000 1.145 109 F HN 0.522 nan 8.300 nan 0.000 0.593 110 G N 1.730 110.616 108.800 0.143 0.000 2.547 110 G HA2 0.372 4.328 3.960 -0.006 0.000 0.291 110 G HA3 0.372 4.328 3.960 -0.006 0.000 0.291 110 G C -1.646 173.285 174.900 0.052 0.000 1.211 110 G CA -1.097 44.036 45.100 0.055 0.000 0.950 110 G HN 0.457 nan 8.290 nan 0.000 0.504 111 P HA 0.034 nan 4.420 nan 0.000 0.215 111 P C 0.938 178.306 177.300 0.114 0.000 1.157 111 P CA 1.842 64.980 63.100 0.062 0.000 0.868 111 P CB 0.058 31.779 31.700 0.036 0.000 0.788 112 G N -2.210 106.611 108.800 0.035 0.000 2.381 112 G HA2 0.165 4.121 3.960 -0.006 0.000 0.672 112 G HA3 0.165 4.121 3.960 -0.006 0.000 0.672 112 G C -1.411 173.582 174.900 0.155 0.000 1.324 112 G CA -0.497 44.570 45.100 -0.055 0.000 0.975 112 G HN 0.248 nan 8.290 nan 0.000 0.593 113 T N -0.002 114.727 114.554 0.293 0.000 3.105 113 T HA 0.579 4.925 4.350 -0.006 0.000 0.321 113 T C -0.389 174.512 174.700 0.335 0.000 1.135 113 T CA -0.683 61.534 62.100 0.194 0.000 1.053 113 T CB 1.860 70.816 68.868 0.148 0.000 1.133 113 T HN 0.740 nan 8.240 nan 0.000 0.463 114 R N 3.159 123.676 120.500 0.028 0.000 2.239 114 R HA 0.506 4.843 4.340 -0.006 0.000 0.332 114 R C -0.837 175.542 176.300 0.132 0.000 0.988 114 R CA -0.819 55.335 56.100 0.089 0.000 0.859 114 R CB 0.313 30.612 30.300 -0.002 0.000 1.148 114 R HN 0.445 nan 8.270 nan 0.000 0.482 115 L N 4.456 125.804 121.223 0.207 0.000 2.325 115 L HA 0.261 4.597 4.340 -0.006 0.000 0.284 115 L C -0.653 176.328 176.870 0.185 0.000 1.089 115 L CA 0.637 55.593 54.840 0.193 0.000 0.836 115 L CB 1.443 43.660 42.059 0.264 0.000 1.184 115 L HN 0.520 nan 8.230 nan 0.000 0.444 116 T N 5.170 119.843 114.554 0.199 0.000 3.151 116 T HA 0.153 4.499 4.350 -0.006 0.000 0.332 116 T C 0.050 174.809 174.700 0.098 0.000 1.245 116 T CA -0.120 62.090 62.100 0.182 0.000 1.019 116 T CB 0.203 69.216 68.868 0.243 0.000 1.109 116 T HN 0.441 nan 8.240 nan 0.000 0.621 117 V N 6.413 126.381 119.914 0.089 0.000 2.174 117 V HA 0.382 4.498 4.120 -0.006 0.000 0.259 117 V C 0.064 176.188 176.094 0.049 0.000 1.261 117 V CA -0.754 61.577 62.300 0.051 0.000 1.137 117 V CB -0.557 31.299 31.823 0.054 0.000 1.290 117 V HN 0.636 nan 8.190 nan 0.000 0.486 118 L N 3.742 124.973 121.223 0.013 0.000 2.452 118 L HA 0.336 4.672 4.340 -0.006 0.000 0.267 118 L C 1.640 178.529 176.870 0.032 0.000 1.188 118 L CA 0.787 55.638 54.840 0.017 0.000 0.821 118 L CB 0.856 42.878 42.059 -0.062 0.000 1.102 118 L HN 0.626 nan 8.230 nan 0.000 0.470 119 E N 1.109 121.345 120.200 0.059 0.000 2.208 119 E HA -0.081 4.266 4.350 -0.006 0.000 0.193 119 E C -0.710 175.921 176.600 0.051 0.000 0.988 119 E CA 0.859 57.297 56.400 0.062 0.000 0.828 119 E CB 0.126 29.875 29.700 0.081 0.000 0.763 119 E HN 0.801 nan 8.360 nan 0.000 0.478 120 D N -0.834 119.597 120.400 0.052 0.000 2.990 120 D HA 0.026 4.662 4.640 -0.006 0.000 0.227 120 D C 0.554 176.887 176.300 0.055 0.000 1.249 120 D CA -0.537 53.498 54.000 0.059 0.000 0.891 120 D CB 0.976 41.821 40.800 0.075 0.000 1.647 120 D HN -0.093 nan 8.370 nan 0.000 0.530 121 L N 1.788 123.055 121.223 0.072 0.000 2.450 121 L HA -0.033 4.303 4.340 -0.006 0.000 0.224 121 L C 2.256 179.224 176.870 0.163 0.000 1.149 121 L CA 1.148 56.025 54.840 0.062 0.000 0.816 121 L CB -0.300 41.836 42.059 0.128 0.000 0.932 121 L HN 0.486 nan 8.230 nan 0.000 0.449 122 K N -0.611 119.901 120.400 0.187 0.000 2.555 122 K HA -0.067 4.249 4.320 -0.006 0.000 0.193 122 K C 1.175 177.879 176.600 0.172 0.000 1.032 122 K CA 0.728 57.130 56.287 0.191 0.000 1.004 122 K CB -0.086 32.494 32.500 0.132 0.000 0.804 122 K HN 0.553 nan 8.250 nan 0.000 0.496 123 N N 0.221 119.008 118.700 0.145 0.000 2.373 123 N HA -0.018 4.718 4.740 -0.006 0.000 0.181 123 N C 0.217 175.902 175.510 0.291 0.000 1.082 123 N CA -0.091 53.099 53.050 0.233 0.000 0.885 123 N CB 0.680 39.315 38.487 0.246 0.000 0.977 123 N HN -0.006 nan 8.380 nan 0.000 0.462 124 V N -1.327 118.623 119.914 0.060 0.000 3.170 124 V HA 0.554 4.670 4.120 -0.006 0.000 0.309 124 V C -0.614 175.526 176.094 0.076 0.000 1.071 124 V CA -0.445 61.875 62.300 0.033 0.000 1.063 124 V CB 0.685 32.380 31.823 -0.212 0.000 1.123 124 V HN -0.074 nan 8.190 nan 0.000 0.464 125 F N 1.801 121.852 119.950 0.168 0.000 2.656 125 F HA 0.466 4.990 4.527 -0.005 0.000 0.317 125 F C -2.672 173.117 175.800 -0.018 0.000 1.016 125 F CA -0.893 57.170 58.000 0.105 0.000 1.097 125 F CB 1.705 40.759 39.000 0.089 0.000 1.360 125 F HN 0.520 nan 8.300 nan 0.000 0.593 126 P HA 0.440 nan 4.420 nan 0.000 0.286 126 P C -2.976 174.125 177.300 -0.331 0.000 1.293 126 P CA -1.304 61.481 63.100 -0.525 0.000 0.770 126 P CB 1.285 32.760 31.700 -0.376 0.000 1.206 127 P HA 0.473 nan 4.420 nan 0.000 0.303 127 P C -1.301 175.858 177.300 -0.236 0.000 1.354 127 P CA -0.714 62.238 63.100 -0.246 0.000 1.092 127 P CB 2.106 33.689 31.700 -0.194 0.000 1.517 128 E N 0.332 120.446 120.200 -0.143 0.000 2.187 128 E HA 0.463 4.809 4.350 -0.006 0.000 0.268 128 E C -0.755 175.784 176.600 -0.101 0.000 0.896 128 E CA -0.822 55.509 56.400 -0.115 0.000 0.766 128 E CB 1.412 31.072 29.700 -0.067 0.000 1.142 128 E HN 0.299 nan 8.360 nan 0.000 0.408 129 V N 0.517 120.364 119.914 -0.110 0.000 2.630 129 V HA 1.012 5.128 4.120 -0.006 0.000 0.305 129 V C -0.354 175.717 176.094 -0.040 0.000 1.046 129 V CA -0.873 61.373 62.300 -0.090 0.000 0.934 129 V CB 1.526 33.258 31.823 -0.151 0.000 1.003 129 V HN 0.688 nan 8.190 nan 0.000 0.451 130 A N 3.270 126.095 122.820 0.008 0.000 2.486 130 A HA 0.793 5.109 4.320 -0.006 0.000 0.300 130 A C -0.501 177.158 177.584 0.124 0.000 1.048 130 A CA -0.546 51.525 52.037 0.057 0.000 0.696 130 A CB 1.833 20.872 19.000 0.064 0.000 1.278 130 A HN 1.504 nan 8.150 nan 0.000 0.405 131 V N 1.230 121.241 119.914 0.160 0.000 3.441 131 V HA 0.627 4.743 4.120 -0.006 0.000 0.300 131 V C -0.792 175.472 176.094 0.283 0.000 1.091 131 V CA 0.268 62.722 62.300 0.257 0.000 1.099 131 V CB 1.288 33.276 31.823 0.276 0.000 1.138 131 V HN 0.983 nan 8.190 nan 0.000 0.471 132 F N 3.362 123.376 119.950 0.107 0.000 2.787 132 F HA 0.388 4.911 4.527 -0.007 0.000 0.340 132 F C -0.211 175.545 175.800 -0.074 0.000 1.232 132 F CA -1.033 56.982 58.000 0.025 0.000 1.051 132 F CB 1.049 40.052 39.000 0.004 0.000 1.330 132 F HN 0.653 nan 8.300 nan 0.000 0.522 133 E N 6.759 126.854 120.200 -0.175 0.000 2.398 133 E HA 0.238 4.584 4.350 -0.006 0.000 0.263 133 E C -2.756 173.609 176.600 -0.393 0.000 1.046 133 E CA -1.607 54.603 56.400 -0.316 0.000 0.908 133 E CB 0.198 29.817 29.700 -0.135 0.000 0.963 133 E HN 0.299 nan 8.360 nan 0.000 0.431 134 P HA -0.031 nan 4.420 nan 0.000 0.272 134 P C -0.124 176.966 177.300 -0.350 0.000 1.223 134 P CA -0.290 62.407 63.100 -0.671 0.000 0.784 134 P CB 0.767 31.711 31.700 -1.260 0.000 0.923 135 S N 0.845 116.450 115.700 -0.158 0.000 2.565 135 S HA 0.038 4.504 4.470 -0.006 0.000 0.276 135 S C 1.555 176.122 174.600 -0.055 0.000 1.326 135 S CA -0.578 57.589 58.200 -0.055 0.000 1.045 135 S CB 0.104 63.309 63.200 0.007 0.000 0.918 135 S HN 0.473 nan 8.310 nan 0.000 0.505 136 E N 4.092 124.284 120.200 -0.013 0.000 2.401 136 E HA -0.106 4.240 4.350 -0.006 0.000 0.199 136 E C 1.612 178.205 176.600 -0.012 0.000 1.023 136 E CA 1.219 57.625 56.400 0.009 0.000 0.859 136 E CB -0.696 29.016 29.700 0.021 0.000 0.780 136 E HN 0.617 nan 8.360 nan 0.000 0.523 137 A N 1.548 124.370 122.820 0.003 0.000 1.898 137 A HA -0.090 4.226 4.320 -0.006 0.000 0.214 137 A C 2.077 179.708 177.584 0.078 0.000 1.183 137 A CA 0.955 53.011 52.037 0.033 0.000 0.622 137 A CB -0.068 19.006 19.000 0.123 0.000 0.824 137 A HN 0.071 nan 8.150 nan 0.000 0.444 138 E N 0.320 120.551 120.200 0.053 0.000 2.076 138 E HA -0.053 4.293 4.350 -0.006 0.000 0.190 138 E C 1.875 178.495 176.600 0.034 0.000 0.979 138 E CA 0.849 57.280 56.400 0.052 0.000 0.807 138 E CB -0.421 29.271 29.700 -0.012 0.000 0.761 138 E HN 0.718 nan 8.360 nan 0.000 0.454 139 I N 1.728 122.305 120.570 0.011 0.000 2.700 139 I HA -0.218 3.948 4.170 -0.006 0.000 0.261 139 I C 2.335 178.480 176.117 0.047 0.000 1.219 139 I CA 1.117 62.455 61.300 0.063 0.000 1.463 139 I CB -0.331 37.745 38.000 0.127 0.000 1.092 139 I HN 0.051 nan 8.210 nan 0.000 0.452 140 S N -0.828 114.862 115.700 -0.018 0.000 2.527 140 S HA -0.022 4.445 4.470 -0.006 0.000 0.225 140 S C 1.993 176.554 174.600 -0.066 0.000 1.046 140 S CA 0.016 58.169 58.200 -0.079 0.000 0.929 140 S CB -0.458 62.624 63.200 -0.197 0.000 0.851 140 S HN 0.307 nan 8.310 nan 0.000 0.565 141 H N 2.541 121.622 119.070 0.019 0.000 2.422 141 H HA -0.017 4.535 4.556 -0.006 0.000 0.298 141 H C 2.303 177.639 175.328 0.013 0.000 1.098 141 H CA 2.068 58.124 56.048 0.012 0.000 1.315 141 H CB -0.390 29.375 29.762 0.005 0.000 1.382 141 H HN 0.776 nan 8.280 nan 0.000 0.523 142 T N -3.665 110.965 114.554 0.128 0.000 2.959 142 T HA 0.126 4.472 4.350 -0.006 0.000 0.254 142 T C 0.947 175.685 174.700 0.063 0.000 1.003 142 T CA 0.563 62.711 62.100 0.080 0.000 0.950 142 T CB 0.612 69.516 68.868 0.060 0.000 1.090 142 T HN 0.074 nan 8.240 nan 0.000 0.503 143 Q N 0.819 120.659 119.800 0.066 0.000 2.424 143 Q HA -0.165 4.171 4.340 -0.006 0.000 0.234 143 Q C -0.328 175.729 176.000 0.094 0.000 0.748 143 Q CA 1.673 57.520 55.803 0.074 0.000 1.286 143 Q CB -1.937 26.838 28.738 0.061 0.000 1.494 143 Q HN 0.864 nan 8.270 nan 0.000 0.683 144 K N -1.214 119.236 120.400 0.083 0.000 2.375 144 K HA 0.902 5.219 4.320 -0.006 0.000 0.249 144 K C -1.147 175.490 176.600 0.061 0.000 0.942 144 K CA -0.306 56.033 56.287 0.086 0.000 0.806 144 K CB 1.948 34.478 32.500 0.049 0.000 1.227 144 K HN 0.228 nan 8.250 nan 0.000 0.430 145 A N 1.879 124.742 122.820 0.072 0.000 2.363 145 A HA 0.449 4.765 4.320 -0.006 0.000 0.296 145 A C -0.904 176.600 177.584 -0.133 0.000 1.237 145 A CA -0.758 51.232 52.037 -0.078 0.000 0.773 145 A CB 0.673 19.592 19.000 -0.135 0.000 1.153 145 A HN 0.687 nan 8.150 nan 0.000 0.473 146 T N 3.891 118.344 114.554 -0.168 0.000 2.863 146 T HA 0.260 4.606 4.350 -0.006 0.000 0.299 146 T C 0.144 174.705 174.700 -0.232 0.000 0.973 146 T CA 0.281 62.277 62.100 -0.174 0.000 0.994 146 T CB -0.493 68.296 68.868 -0.133 0.000 0.961 146 T HN 0.549 nan 8.240 nan 0.000 0.552 147 L N 5.176 126.231 121.223 -0.280 0.000 2.367 147 L HA 0.458 4.794 4.340 -0.006 0.000 0.275 147 L C -0.585 176.179 176.870 -0.176 0.000 1.129 147 L CA -0.336 54.349 54.840 -0.259 0.000 0.839 147 L CB 0.561 42.423 42.059 -0.328 0.000 1.133 147 L HN 0.281 nan 8.230 nan 0.000 0.453 148 V N 4.943 124.833 119.914 -0.040 0.000 2.495 148 V HA 0.345 4.461 4.120 -0.006 0.000 0.298 148 V C -0.026 176.181 176.094 0.187 0.000 1.031 148 V CA -0.692 61.610 62.300 0.003 0.000 0.871 148 V CB 1.551 33.267 31.823 -0.178 0.000 0.988 148 V HN 0.930 nan 8.190 nan 0.000 0.432 149 c N 5.208 123.993 118.600 0.309 0.000 2.564 149 c HA 1.001 5.567 4.570 -0.006 0.000 0.381 149 c C -0.505 173.665 174.090 0.133 0.000 1.297 149 c CA -0.442 56.059 56.329 0.286 0.000 1.846 149 c CB 1.328 44.039 42.510 0.336 0.000 2.198 149 c HN 0.996 nan 8.230 nan 0.000 0.507 150 L N 1.379 122.645 121.223 0.071 0.000 2.845 150 L HA 0.644 4.980 4.340 -0.006 0.000 0.256 150 L C -0.999 175.873 176.870 0.004 0.000 0.968 150 L CA 0.005 54.873 54.840 0.047 0.000 0.944 150 L CB 1.338 43.428 42.059 0.053 0.000 1.494 150 L HN 0.978 nan 8.230 nan 0.000 0.419 151 A N 0.689 123.512 122.820 0.005 0.000 2.384 151 A HA 0.928 5.244 4.320 -0.006 0.000 0.312 151 A C -0.784 176.821 177.584 0.035 0.000 1.113 151 A CA 0.033 52.043 52.037 -0.045 0.000 0.779 151 A CB 1.779 20.665 19.000 -0.190 0.000 1.307 151 A HN 0.718 nan 8.150 nan 0.000 0.436 152 T N -1.677 112.879 114.554 0.003 0.000 2.930 152 T HA 0.576 4.922 4.350 -0.006 0.000 0.313 152 T C 0.343 175.040 174.700 -0.004 0.000 1.019 152 T CA 0.127 62.237 62.100 0.017 0.000 1.004 152 T CB 0.488 69.349 68.868 -0.012 0.000 0.987 152 T HN 2.520 nan 8.240 nan 0.000 0.456 153 G N 3.076 111.887 108.800 0.019 0.000 2.370 153 G HA2 -0.062 3.894 3.960 -0.006 0.000 0.268 153 G HA3 -0.062 3.894 3.960 -0.006 0.000 0.268 153 G C -0.391 174.495 174.900 -0.025 0.000 1.122 153 G CA -0.125 44.945 45.100 -0.049 0.000 0.963 153 G HN 1.267 nan 8.290 nan 0.000 0.500 154 F N -1.099 118.696 119.950 -0.259 0.000 2.497 154 F HA 0.955 5.477 4.527 -0.007 0.000 0.331 154 F C -0.410 175.394 175.800 0.005 0.000 1.060 154 F CA -3.230 54.530 58.000 -0.400 0.000 0.989 154 F CB 1.357 39.803 39.000 -0.923 0.000 1.245 154 F HN 0.372 nan 8.300 nan 0.000 0.486 155 Y N 1.607 122.011 120.300 0.173 0.000 2.318 155 Y HA 0.298 4.845 4.550 -0.006 0.000 0.317 155 Y C -3.070 173.143 175.900 0.521 0.000 1.290 155 Y CA -2.814 55.443 58.100 0.261 0.000 1.177 155 Y CB 1.429 39.969 38.460 0.134 0.000 1.307 155 Y HN 0.569 nan 8.280 nan 0.000 0.428 156 P HA 0.059 nan 4.420 nan 0.000 0.273 156 P C -0.309 177.387 177.300 0.659 0.000 1.250 156 P CA -0.027 63.401 63.100 0.547 0.000 0.793 156 P CB 0.952 32.847 31.700 0.325 0.000 1.011 157 D N 0.524 121.258 120.400 0.557 0.000 2.541 157 D HA -0.003 4.633 4.640 -0.006 0.000 0.231 157 D C -0.508 175.930 176.300 0.229 0.000 1.163 157 D CA 0.058 54.328 54.000 0.449 0.000 1.077 157 D CB -1.518 39.592 40.800 0.517 0.000 1.110 157 D HN 0.360 nan 8.370 nan 0.000 0.499 158 H N 0.356 119.410 119.070 -0.026 0.000 2.866 158 H HA 0.556 5.108 4.556 -0.007 0.000 0.287 158 H C -0.837 174.185 175.328 -0.511 0.000 1.106 158 H CA -1.246 54.283 56.048 -0.865 0.000 1.396 158 H CB 0.659 29.994 29.762 -0.711 0.000 1.469 158 H HN -0.047 nan 8.280 nan 0.000 0.500 159 V N 0.390 120.007 119.914 -0.494 0.000 2.711 159 V HA 0.416 4.532 4.120 -0.006 0.000 0.304 159 V C -0.326 175.675 176.094 -0.154 0.000 1.097 159 V CA -0.903 61.201 62.300 -0.326 0.000 0.906 159 V CB 2.061 33.555 31.823 -0.549 0.000 1.015 159 V HN 0.883 nan 8.190 nan 0.000 0.427 160 E N 3.976 124.142 120.200 -0.057 0.000 2.561 160 E HA 0.417 4.763 4.350 -0.006 0.000 0.225 160 E C -0.795 175.815 176.600 0.017 0.000 1.035 160 E CA -0.640 55.796 56.400 0.059 0.000 0.904 160 E CB 1.225 31.009 29.700 0.139 0.000 1.291 160 E HN 0.876 nan 8.360 nan 0.000 0.444 161 L N 3.119 124.321 121.223 -0.035 0.000 2.456 161 L HA 0.179 4.515 4.340 -0.006 0.000 0.277 161 L C -0.783 176.039 176.870 -0.080 0.000 1.124 161 L CA 0.259 55.034 54.840 -0.109 0.000 0.880 161 L CB 0.586 42.556 42.059 -0.148 0.000 1.192 161 L HN 0.341 nan 8.230 nan 0.000 0.463 162 S N 3.586 119.248 115.700 -0.063 0.000 2.532 162 S HA 0.436 4.902 4.470 -0.006 0.000 0.301 162 S C -1.287 173.278 174.600 -0.059 0.000 1.083 162 S CA -0.424 57.786 58.200 0.018 0.000 1.025 162 S CB 1.214 64.565 63.200 0.251 0.000 1.056 162 S HN 0.568 nan 8.310 nan 0.000 0.494 163 W N 2.293 123.624 121.300 0.052 0.000 2.322 163 W HA 0.376 5.032 4.660 -0.006 0.000 0.321 163 W C -0.739 175.854 176.519 0.125 0.000 0.991 163 W CA -0.522 56.871 57.345 0.080 0.000 1.448 163 W CB 0.608 30.050 29.460 -0.030 0.000 1.239 163 W HN 0.528 nan 8.180 nan 0.000 0.399 164 W N 6.266 127.708 121.300 0.237 0.000 2.316 164 W HA 0.357 5.013 4.660 -0.006 0.000 0.339 164 W C -0.015 176.599 176.519 0.158 0.000 1.002 164 W CA -0.865 56.564 57.345 0.141 0.000 1.465 164 W CB 0.923 30.400 29.460 0.028 0.000 1.300 164 W HN -0.045 nan 8.180 nan 0.000 0.378 165 V N 2.972 123.121 119.914 0.390 0.000 2.498 165 V HA 0.287 4.403 4.120 -0.006 0.000 0.279 165 V C 0.597 176.838 176.094 0.246 0.000 1.048 165 V CA -0.568 61.994 62.300 0.435 0.000 0.967 165 V CB 1.361 33.506 31.823 0.537 0.000 0.988 165 V HN 0.730 nan 8.190 nan 0.000 0.473 166 N N 3.574 122.306 118.700 0.052 0.000 2.707 166 N HA -0.120 4.616 4.740 -0.006 0.000 0.253 166 N C 0.771 176.302 175.510 0.034 0.000 0.998 166 N CA 2.109 55.139 53.050 -0.033 0.000 0.751 166 N CB -1.063 37.470 38.487 0.076 0.000 0.920 166 N HN 2.168 nan 8.380 nan 0.000 0.539 167 G N -0.625 108.181 108.800 0.012 0.000 4.492 167 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.265 167 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.265 167 G C -0.195 174.905 174.900 0.333 0.000 1.702 167 G CA 0.213 45.381 45.100 0.113 0.000 1.266 167 G HN 0.833 nan 8.290 nan 0.000 0.643 168 K N 2.162 122.740 120.400 0.297 0.000 2.276 168 K HA 0.508 4.824 4.320 -0.006 0.000 0.259 168 K C 0.116 176.817 176.600 0.167 0.000 1.001 168 K CA 0.407 56.891 56.287 0.329 0.000 0.927 168 K CB 0.708 33.290 32.500 0.137 0.000 0.969 168 K HN 0.719 nan 8.250 nan 0.000 0.490 169 E N 0.669 120.554 120.200 -0.526 0.000 2.313 169 E HA 0.281 4.628 4.350 -0.006 0.000 0.276 169 E C -0.443 175.955 176.600 -0.337 0.000 1.031 169 E CA -1.013 54.849 56.400 -0.898 0.000 0.857 169 E CB 1.460 29.847 29.700 -2.187 0.000 1.040 169 E HN 0.517 nan 8.360 nan 0.000 0.408 170 V N 0.414 120.249 119.914 -0.133 0.000 2.735 170 V HA 0.419 4.535 4.120 -0.006 0.000 0.310 170 V C -0.317 175.788 176.094 0.019 0.000 1.061 170 V CA -0.784 61.497 62.300 -0.032 0.000 0.913 170 V CB 1.813 33.646 31.823 0.018 0.000 1.005 170 V HN 0.918 nan 8.190 nan 0.000 0.428 171 H N 2.714 121.760 119.070 -0.038 0.000 2.512 171 H HA 0.398 4.950 4.556 -0.006 0.000 0.276 171 H C 0.495 175.821 175.328 -0.004 0.000 1.126 171 H CA 0.540 56.586 56.048 -0.004 0.000 1.060 171 H CB 0.810 30.559 29.762 -0.023 0.000 1.646 171 H HN 0.771 nan 8.280 nan 0.000 0.571 172 S N -0.408 115.341 115.700 0.082 0.000 2.835 172 S HA 0.440 4.906 4.470 -0.006 0.000 0.286 172 S C 1.004 175.598 174.600 -0.010 0.000 1.194 172 S CA 0.374 58.601 58.200 0.044 0.000 1.031 172 S CB -0.559 62.646 63.200 0.008 0.000 1.216 172 S HN 0.694 nan 8.310 nan 0.000 0.502 173 G N 2.572 111.367 108.800 -0.009 0.000 2.370 173 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.174 173 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.174 173 G C -0.069 174.774 174.900 -0.096 0.000 1.002 173 G CA -0.074 44.992 45.100 -0.056 0.000 0.730 173 G HN 0.676 nan 8.290 nan 0.000 0.497 174 V N 0.605 120.464 119.914 -0.092 0.000 3.214 174 V HA 0.796 4.912 4.120 -0.006 0.000 0.306 174 V C 0.787 176.885 176.094 0.006 0.000 1.078 174 V CA 0.456 62.706 62.300 -0.083 0.000 1.077 174 V CB 1.675 33.442 31.823 -0.093 0.000 1.121 174 V HN 0.797 nan 8.190 nan 0.000 0.468 175 S N 0.607 116.339 115.700 0.053 0.000 2.545 175 S HA 0.408 4.874 4.470 -0.006 0.000 0.259 175 S C -0.781 173.881 174.600 0.104 0.000 1.092 175 S CA -0.491 57.750 58.200 0.068 0.000 1.054 175 S CB 1.026 64.244 63.200 0.031 0.000 1.146 175 S HN 0.828 nan 8.310 nan 0.000 0.447 176 T N 3.613 118.236 114.554 0.115 0.000 2.779 176 T HA 0.348 4.694 4.350 -0.006 0.000 0.280 176 T C -0.489 174.277 174.700 0.110 0.000 0.987 176 T CA -0.527 61.648 62.100 0.125 0.000 0.966 176 T CB 1.219 70.169 68.868 0.136 0.000 0.933 176 T HN 0.654 nan 8.240 nan 0.000 0.442 177 D N 3.577 124.040 120.400 0.105 0.000 2.658 177 D HA 0.032 4.668 4.640 -0.006 0.000 0.230 177 D C -1.275 175.078 176.300 0.089 0.000 1.118 177 D CA -1.044 53.005 54.000 0.081 0.000 0.848 177 D CB 0.859 41.704 40.800 0.075 0.000 1.160 177 D HN 0.176 nan 8.370 nan 0.000 0.497 178 P HA -0.090 nan 4.420 nan 0.000 0.213 178 P C -0.619 176.702 177.300 0.034 0.000 1.170 178 P CA 1.288 64.420 63.100 0.053 0.000 0.893 178 P CB 0.159 31.876 31.700 0.029 0.000 0.784 179 Q N -0.738 119.045 119.800 -0.029 0.000 2.301 179 Q HA 0.533 4.869 4.340 -0.006 0.000 0.267 179 Q C -2.718 173.124 176.000 -0.264 0.000 1.035 179 Q CA -2.906 52.827 55.803 -0.118 0.000 0.856 179 Q CB -0.347 28.333 28.738 -0.096 0.000 1.337 179 Q HN 0.048 nan 8.270 nan 0.000 0.450 180 P HA 0.180 nan 4.420 nan 0.000 0.279 180 P C -0.970 176.050 177.300 -0.467 0.000 1.252 180 P CA -0.594 61.938 63.100 -0.947 0.000 0.811 180 P CB 0.939 31.113 31.700 -2.544 0.000 1.035 181 L N 2.331 123.370 121.223 -0.307 0.000 2.843 181 L HA 0.217 4.553 4.340 -0.006 0.000 0.234 181 L C 0.483 177.264 176.870 -0.148 0.000 1.264 181 L CA -0.762 53.975 54.840 -0.170 0.000 1.052 181 L CB -0.907 41.096 42.059 -0.094 0.000 1.372 181 L HN 0.263 nan 8.230 nan 0.000 0.466 182 K N 0.357 120.639 120.400 -0.196 0.000 2.454 182 K HA -0.198 4.118 4.320 -0.006 0.000 0.261 182 K C 0.810 177.345 176.600 -0.108 0.000 1.053 182 K CA 0.217 56.407 56.287 -0.162 0.000 1.159 182 K CB 0.384 32.782 32.500 -0.169 0.000 0.786 182 K HN 0.395 nan 8.250 nan 0.000 0.485 183 E N 2.833 122.977 120.200 -0.093 0.000 2.164 183 E HA -0.313 4.033 4.350 -0.006 0.000 0.233 183 E C 0.008 176.572 176.600 -0.060 0.000 1.073 183 E CA 1.993 58.352 56.400 -0.068 0.000 0.941 183 E CB 0.075 29.731 29.700 -0.073 0.000 0.820 183 E HN 0.791 nan 8.360 nan 0.000 0.486 184 Q N 0.214 119.977 119.800 -0.062 0.000 2.721 184 Q HA 0.176 4.512 4.340 -0.006 0.000 0.257 184 Q C -1.819 174.150 176.000 -0.052 0.000 1.070 184 Q CA -1.472 54.303 55.803 -0.047 0.000 0.910 184 Q CB 1.724 30.442 28.738 -0.034 0.000 1.163 184 Q HN 0.196 nan 8.270 nan 0.000 0.501 185 P HA -0.261 nan 4.420 nan 0.000 0.213 185 P C 1.067 178.344 177.300 -0.039 0.000 1.170 185 P CA 1.564 64.629 63.100 -0.059 0.000 0.898 185 P CB 0.291 31.954 31.700 -0.062 0.000 0.787 186 A N -0.181 122.621 122.820 -0.030 0.000 2.148 186 A HA -0.111 4.206 4.320 -0.006 0.000 0.222 186 A C 1.543 179.119 177.584 -0.012 0.000 1.161 186 A CA 0.758 52.784 52.037 -0.018 0.000 0.662 186 A CB -1.366 17.625 19.000 -0.016 0.000 0.799 186 A HN 0.309 nan 8.150 nan 0.000 0.466 187 L N 0.412 121.626 121.223 -0.016 0.000 2.309 187 L HA 0.207 4.543 4.340 -0.006 0.000 0.282 187 L C 1.418 178.283 176.870 -0.008 0.000 1.036 187 L CA -0.767 54.069 54.840 -0.007 0.000 0.806 187 L CB 0.764 42.819 42.059 -0.007 0.000 1.220 187 L HN 0.510 nan 8.230 nan 0.000 0.429 188 N N 3.036 121.741 118.700 0.008 0.000 2.005 188 N HA -0.267 4.469 4.740 -0.006 0.000 0.199 188 N C 0.438 175.954 175.510 0.011 0.000 1.054 188 N CA 2.166 55.227 53.050 0.018 0.000 0.864 188 N CB -0.737 37.773 38.487 0.039 0.000 1.063 188 N HN 0.777 nan 8.380 nan 0.000 0.428 189 D N 1.019 121.438 120.400 0.031 0.000 2.676 189 D HA 0.003 4.640 4.640 -0.006 0.000 0.239 189 D C -0.336 175.947 176.300 -0.029 0.000 1.213 189 D CA -0.323 53.699 54.000 0.037 0.000 0.835 189 D CB -0.739 40.134 40.800 0.122 0.000 1.009 189 D HN 0.367 nan 8.370 nan 0.000 0.479 190 S N 0.070 115.720 115.700 -0.083 0.000 2.549 190 S HA 0.281 4.747 4.470 -0.006 0.000 0.283 190 S C 0.506 174.977 174.600 -0.216 0.000 1.320 190 S CA -0.847 57.286 58.200 -0.112 0.000 1.058 190 S CB 1.270 64.410 63.200 -0.101 0.000 0.882 190 S HN 0.079 nan 8.310 nan 0.000 0.498 191 R N 1.101 121.496 120.500 -0.174 0.000 2.896 191 R HA 0.348 4.684 4.340 -0.006 0.000 0.283 191 R C -0.049 176.101 176.300 -0.251 0.000 1.201 191 R CA -0.374 55.584 56.100 -0.237 0.000 1.178 191 R CB 0.120 30.341 30.300 -0.131 0.000 1.152 191 R HN 0.843 nan 8.270 nan 0.000 0.590 192 Y N -0.823 119.128 120.300 -0.583 0.000 2.468 192 Y HA 0.550 5.096 4.550 -0.006 0.000 0.342 192 Y C -1.059 174.586 175.900 -0.425 0.000 1.021 192 Y CA -1.122 56.620 58.100 -0.595 0.000 1.079 192 Y CB 1.984 39.943 38.460 -0.835 0.000 1.226 192 Y HN 0.697 nan 8.280 nan 0.000 0.460 193 S N 6.452 122.481 115.700 0.550 0.000 2.532 193 S HA 0.641 5.107 4.470 -0.006 0.000 0.299 193 S C -1.681 173.282 174.600 0.606 0.000 1.105 193 S CA -0.825 57.667 58.200 0.486 0.000 1.018 193 S CB 2.023 65.323 63.200 0.166 0.000 1.021 193 S HN 0.766 nan 8.310 nan 0.000 0.483 194 L N 2.492 124.088 121.223 0.622 0.000 2.410 194 L HA 0.815 5.151 4.340 -0.006 0.000 0.270 194 L C -0.568 176.430 176.870 0.213 0.000 0.983 194 L CA -0.061 55.071 54.840 0.486 0.000 0.822 194 L CB 2.203 44.664 42.059 0.670 0.000 1.285 194 L HN 0.966 nan 8.230 nan 0.000 0.409 195 S N 2.237 118.025 115.700 0.147 0.000 2.537 195 S HA 0.966 5.432 4.470 -0.006 0.000 0.301 195 S C -0.599 174.067 174.600 0.110 0.000 1.092 195 S CA -0.161 58.098 58.200 0.098 0.000 1.048 195 S CB 1.606 64.839 63.200 0.054 0.000 1.053 195 S HN 1.001 nan 8.310 nan 0.000 0.501 196 S N 1.324 117.110 115.700 0.143 0.000 2.572 196 S HA 0.695 5.161 4.470 -0.006 0.000 0.274 196 S C -0.868 173.878 174.600 0.243 0.000 1.150 196 S CA -1.158 57.168 58.200 0.210 0.000 0.944 196 S CB 1.378 64.759 63.200 0.302 0.000 1.071 196 S HN 1.009 nan 8.310 nan 0.000 0.479 197 R N 1.962 122.524 120.500 0.103 0.000 2.532 197 R HA 0.680 5.016 4.340 -0.006 0.000 0.295 197 R C -1.311 174.869 176.300 -0.200 0.000 0.968 197 R CA -1.041 55.037 56.100 -0.035 0.000 0.916 197 R CB 0.836 31.092 30.300 -0.073 0.000 1.124 197 R HN 0.666 nan 8.270 nan 0.000 0.463 198 L N 3.624 124.579 121.223 -0.447 0.000 2.502 198 L HA 0.336 4.672 4.340 -0.006 0.000 0.247 198 L C -0.266 176.366 176.870 -0.397 0.000 1.180 198 L CA -0.523 53.923 54.840 -0.658 0.000 0.956 198 L CB 0.295 41.459 42.059 -1.492 0.000 1.282 198 L HN 0.710 nan 8.230 nan 0.000 0.470 199 R N 1.922 122.287 120.500 -0.226 0.000 2.288 199 R HA 0.416 4.752 4.340 -0.006 0.000 0.330 199 R C -0.623 175.641 176.300 -0.059 0.000 1.069 199 R CA -0.340 55.688 56.100 -0.120 0.000 0.941 199 R CB 0.773 31.023 30.300 -0.082 0.000 0.998 199 R HN 0.329 nan 8.270 nan 0.000 0.452 200 V N 1.928 121.871 119.914 0.047 0.000 3.134 200 V HA 0.005 4.121 4.120 -0.006 0.000 0.222 200 V C 0.715 176.918 176.094 0.182 0.000 1.247 200 V CA 0.774 63.142 62.300 0.112 0.000 1.281 200 V CB -0.260 31.721 31.823 0.265 0.000 1.169 200 V HN 1.130 nan 8.190 nan 0.000 0.512 201 S N 1.160 117.144 115.700 0.472 0.000 3.245 201 S HA -0.053 4.413 4.470 -0.006 0.000 0.631 201 S C 0.923 175.692 174.600 0.282 0.000 2.821 201 S CA 0.526 58.990 58.200 0.441 0.000 3.266 201 S CB -1.649 61.700 63.200 0.250 0.000 0.314 201 S HN 2.605 nan 8.310 nan 0.000 1.621 202 A N -0.780 122.144 122.820 0.172 0.000 3.918 202 A HA 0.411 4.728 4.320 -0.006 0.000 0.195 202 A C 1.322 179.002 177.584 0.160 0.000 1.294 202 A CA 1.271 53.352 52.037 0.073 0.000 1.096 202 A CB -3.052 15.866 19.000 -0.137 0.000 1.037 202 A HN 3.219 nan 8.150 nan 0.000 0.722 203 T N -4.560 110.118 114.554 0.207 0.000 4.146 203 T HA -0.330 4.016 4.350 -0.006 0.000 0.336 203 T C 0.710 175.532 174.700 0.204 0.000 0.762 203 T CA 2.577 64.779 62.100 0.171 0.000 1.914 203 T CB -2.672 66.259 68.868 0.105 0.000 1.897 203 T HN 2.180 nan 8.240 nan 0.000 0.862 204 F N -1.721 118.228 119.950 -0.002 0.000 2.740 204 F HA 0.374 4.897 4.527 -0.006 0.000 0.304 204 F C 2.004 177.721 175.800 -0.139 0.000 1.098 204 F CA -0.422 57.560 58.000 -0.030 0.000 1.258 204 F CB -0.194 38.833 39.000 0.044 0.000 1.061 204 F HN 0.324 nan 8.300 nan 0.000 0.598 205 W N 4.979 126.157 121.300 -0.205 0.000 2.359 205 W HA -0.133 4.523 4.660 -0.007 0.000 0.275 205 W C -0.550 175.879 176.519 -0.150 0.000 1.217 205 W CA 1.708 58.787 57.345 -0.443 0.000 1.196 205 W CB -0.258 29.098 29.460 -0.173 0.000 1.129 205 W HN 0.446 nan 8.180 nan 0.000 0.566 206 Q N 1.689 120.525 119.800 -1.607 0.000 3.255 206 Q HA 0.312 4.648 4.340 -0.006 0.000 0.231 206 Q C -1.022 174.729 176.000 -0.415 0.000 0.935 206 Q CA -0.548 54.625 55.803 -1.050 0.000 0.714 206 Q CB 0.344 28.875 28.738 -0.345 0.000 1.345 206 Q HN 0.204 nan 8.270 nan 0.000 0.463 207 N N -0.426 118.059 118.700 -0.358 0.000 3.157 207 N HA 0.562 5.299 4.740 -0.006 0.000 0.291 207 N C -2.379 173.064 175.510 -0.112 0.000 1.515 207 N CA -1.483 51.478 53.050 -0.149 0.000 0.807 207 N CB 1.057 39.511 38.487 -0.054 0.000 1.672 207 N HN -0.020 nan 8.380 nan 0.000 0.592 208 P HA -0.200 nan 4.420 nan 0.000 0.201 208 P C 0.499 177.790 177.300 -0.015 0.000 1.046 208 P CA 1.478 64.559 63.100 -0.031 0.000 0.942 208 P CB 0.164 31.858 31.700 -0.009 0.000 0.733 209 R N 0.014 120.514 120.500 -0.001 0.000 2.043 209 R HA 0.005 4.341 4.340 -0.006 0.000 0.221 209 R C 1.211 177.500 176.300 -0.019 0.000 1.196 209 R CA 1.049 57.174 56.100 0.041 0.000 0.949 209 R CB -1.764 28.560 30.300 0.040 0.000 0.838 209 R HN 0.519 nan 8.270 nan 0.000 0.446 210 N N 1.780 120.386 118.700 -0.156 0.000 2.705 210 N HA -0.242 4.494 4.740 -0.006 0.000 0.255 210 N C -0.700 174.238 175.510 -0.953 0.000 1.008 210 N CA 0.624 53.356 53.050 -0.531 0.000 0.742 210 N CB -2.200 35.889 38.487 -0.664 0.000 0.906 210 N HN 0.482 nan 8.380 nan 0.000 0.541 211 H N 0.667 119.348 119.070 -0.647 0.000 2.864 211 H HA 0.475 5.027 4.556 -0.007 0.000 0.281 211 H C -0.732 174.153 175.328 -0.738 0.000 1.093 211 H CA -0.416 55.102 56.048 -0.883 0.000 1.453 211 H CB -0.212 29.158 29.762 -0.654 0.000 1.462 211 H HN 0.257 nan 8.280 nan 0.000 0.480 212 F N 4.186 123.950 119.950 -0.310 0.000 2.467 212 F HA 0.446 4.969 4.527 -0.007 0.000 0.336 212 F C 0.078 175.848 175.800 -0.049 0.000 1.123 212 F CA -1.311 56.585 58.000 -0.173 0.000 0.964 212 F CB 1.024 40.061 39.000 0.061 0.000 1.136 212 F HN 0.581 nan 8.300 nan 0.000 0.447 213 R N 2.235 122.804 120.500 0.114 0.000 2.437 213 R HA 0.678 5.015 4.340 -0.006 0.000 0.310 213 R C -0.898 175.432 176.300 0.050 0.000 0.955 213 R CA -0.534 55.639 56.100 0.122 0.000 0.851 213 R CB 1.171 31.497 30.300 0.043 0.000 1.161 213 R HN 0.895 nan 8.270 nan 0.000 0.446 214 c N 2.733 121.261 118.600 -0.119 0.000 2.676 214 c HA 0.173 4.740 4.570 -0.006 0.000 0.416 214 c C -0.077 173.755 174.090 -0.430 0.000 1.299 214 c CA 0.265 56.134 56.329 -0.767 0.000 2.048 214 c CB 0.331 42.466 42.510 -0.625 0.000 2.713 214 c HN 0.960 nan 8.230 nan 0.000 0.624 215 Q N 2.591 122.102 119.800 -0.481 0.000 2.421 215 Q HA 0.765 5.101 4.340 -0.006 0.000 0.280 215 Q C -1.901 173.954 176.000 -0.242 0.000 1.085 215 Q CA -0.618 55.035 55.803 -0.248 0.000 0.807 215 Q CB 2.230 30.921 28.738 -0.080 0.000 1.405 215 Q HN 0.673 nan 8.270 nan 0.000 0.419 216 V N 2.926 122.725 119.914 -0.191 0.000 2.711 216 V HA 0.275 4.391 4.120 -0.006 0.000 0.304 216 V C -1.055 174.957 176.094 -0.137 0.000 1.097 216 V CA -0.783 61.391 62.300 -0.211 0.000 0.906 216 V CB 1.907 33.537 31.823 -0.322 0.000 1.015 216 V HN 0.699 nan 8.190 nan 0.000 0.427 217 Q N 3.786 123.536 119.800 -0.084 0.000 2.271 217 Q HA 0.489 4.825 4.340 -0.006 0.000 0.258 217 Q C -2.070 173.955 176.000 0.043 0.000 0.936 217 Q CA -0.493 55.311 55.803 0.003 0.000 0.909 217 Q CB 1.860 30.631 28.738 0.055 0.000 1.253 217 Q HN 0.605 nan 8.270 nan 0.000 0.440 218 F N 5.548 125.445 119.950 -0.089 0.000 2.477 218 F HA 0.257 4.780 4.527 -0.007 0.000 0.335 218 F C -1.094 174.901 175.800 0.324 0.000 1.130 218 F CA -1.313 56.670 58.000 -0.028 0.000 0.948 218 F CB 0.812 39.686 39.000 -0.210 0.000 1.154 218 F HN 0.518 nan 8.300 nan 0.000 0.439 219 Y N 6.115 126.619 120.300 0.341 0.000 2.624 219 Y HA 0.583 5.130 4.550 -0.006 0.000 0.354 219 Y C 0.148 175.273 175.900 -1.291 0.000 1.051 219 Y CA -0.966 56.760 58.100 -0.623 0.000 1.377 219 Y CB -0.009 38.023 38.460 -0.712 0.000 1.168 219 Y HN 0.649 nan 8.280 nan 0.000 0.525 220 G N 5.375 113.769 108.800 -0.676 0.000 2.504 220 G HA2 0.414 4.370 3.960 -0.006 0.000 0.288 220 G HA3 0.414 4.370 3.960 -0.006 0.000 0.288 220 G C -0.632 173.922 174.900 -0.577 0.000 1.182 220 G CA -1.156 43.563 45.100 -0.636 0.000 0.894 220 G HN 0.855 nan 8.290 nan 0.000 0.521 221 L N 0.768 121.682 121.223 -0.516 0.000 2.554 221 L HA 0.027 4.363 4.340 -0.006 0.000 0.293 221 L C 1.498 178.239 176.870 -0.215 0.000 1.252 221 L CA -0.089 54.526 54.840 -0.375 0.000 0.862 221 L CB 0.009 41.815 42.059 -0.422 0.000 1.113 221 L HN 0.668 nan 8.230 nan 0.000 0.510 222 S N 0.468 116.090 115.700 -0.130 0.000 2.573 222 S HA 0.004 4.470 4.470 -0.006 0.000 0.277 222 S C 0.854 175.408 174.600 -0.078 0.000 1.346 222 S CA -0.435 57.719 58.200 -0.076 0.000 1.034 222 S CB 1.348 64.518 63.200 -0.050 0.000 0.879 222 S HN 0.690 nan 8.310 nan 0.000 0.528 223 E N 1.936 122.105 120.200 -0.051 0.000 2.085 223 E HA -0.228 4.118 4.350 -0.006 0.000 0.194 223 E C 1.369 177.955 176.600 -0.024 0.000 0.994 223 E CA 1.739 58.118 56.400 -0.034 0.000 0.801 223 E CB -0.408 29.281 29.700 -0.019 0.000 0.743 223 E HN 0.823 nan 8.360 nan 0.000 0.453 224 N N 0.510 119.195 118.700 -0.025 0.000 2.413 224 N HA -0.017 4.719 4.740 -0.006 0.000 0.207 224 N C -1.207 174.290 175.510 -0.022 0.000 1.206 224 N CA 0.116 53.155 53.050 -0.018 0.000 0.832 224 N CB -0.004 38.471 38.487 -0.020 0.000 1.037 224 N HN 0.086 nan 8.380 nan 0.000 0.467 225 D N 0.055 120.436 120.400 -0.032 0.000 2.168 225 D HA 0.052 4.688 4.640 -0.006 0.000 0.246 225 D C -0.525 175.782 176.300 0.010 0.000 1.050 225 D CA -0.621 53.356 54.000 -0.037 0.000 0.857 225 D CB 0.794 41.538 40.800 -0.093 0.000 1.169 225 D HN 0.276 nan 8.370 nan 0.000 0.453 226 E N 2.804 123.027 120.200 0.039 0.000 2.376 226 E HA 0.069 4.415 4.350 -0.006 0.000 0.266 226 E C -0.727 176.027 176.600 0.256 0.000 1.009 226 E CA -0.495 55.969 56.400 0.107 0.000 0.902 226 E CB 0.816 30.562 29.700 0.077 0.000 0.972 226 E HN 0.496 nan 8.360 nan 0.000 0.439 227 W N 3.852 125.126 121.300 -0.044 0.000 2.728 227 W HA 0.166 4.825 4.660 -0.000 0.000 0.324 227 W C -0.843 175.651 176.519 -0.041 0.000 1.012 227 W CA -0.652 56.662 57.345 -0.051 0.000 1.279 227 W CB 2.056 31.483 29.460 -0.054 0.000 1.289 227 W HN 0.611 nan 8.180 nan 0.000 0.418 228 T N 1.471 115.877 114.554 -0.247 0.000 2.978 228 T HA -0.063 4.284 4.350 -0.006 0.000 0.248 228 T C 0.522 174.860 174.700 -0.603 0.000 1.018 228 T CA 0.087 61.985 62.100 -0.336 0.000 1.026 228 T CB 0.196 68.966 68.868 -0.163 0.000 1.032 228 T HN 0.279 nan 8.240 nan 0.000 0.485 229 Q N 2.770 121.955 119.800 -1.026 0.000 2.369 229 Q HA -0.019 4.317 4.340 -0.006 0.000 0.295 229 Q C 0.876 176.398 176.000 -0.797 0.000 1.075 229 Q CA 0.628 55.863 55.803 -0.947 0.000 0.941 229 Q CB 0.644 28.634 28.738 -1.246 0.000 1.260 229 Q HN 0.512 nan 8.270 nan 0.000 0.417 230 D N 1.598 121.754 120.400 -0.408 0.000 2.117 230 D HA -0.156 4.480 4.640 -0.006 0.000 0.197 230 D C -0.276 175.920 176.300 -0.173 0.000 0.987 230 D CA 0.932 54.786 54.000 -0.243 0.000 0.829 230 D CB -0.052 40.673 40.800 -0.125 0.000 0.961 230 D HN 0.354 nan 8.370 nan 0.000 0.460 231 R N 1.201 121.632 120.500 -0.115 0.000 2.583 231 R HA 0.396 4.732 4.340 -0.006 0.000 0.274 231 R C 0.455 176.838 176.300 0.138 0.000 0.998 231 R CA 0.441 56.572 56.100 0.052 0.000 1.081 231 R CB -0.176 30.198 30.300 0.125 0.000 0.940 231 R HN 0.359 nan 8.270 nan 0.000 0.413 232 A N 3.908 126.836 122.820 0.180 0.000 2.644 232 A HA -0.069 4.247 4.320 -0.006 0.000 0.230 232 A C 0.051 177.910 177.584 0.457 0.000 1.080 232 A CA 0.190 52.371 52.037 0.239 0.000 0.773 232 A CB -0.010 19.087 19.000 0.162 0.000 1.007 232 A HN 0.695 nan 8.150 nan 0.000 0.512 233 K N 1.765 122.419 120.400 0.423 0.000 2.378 233 K HA 0.193 4.509 4.320 -0.006 0.000 0.288 233 K C -2.780 173.775 176.600 -0.075 0.000 1.057 233 K CA -1.242 55.155 56.287 0.183 0.000 0.971 233 K CB 0.139 32.726 32.500 0.145 0.000 0.975 233 K HN 0.235 nan 8.250 nan 0.000 0.475 234 P HA -0.062 nan 4.420 nan 0.000 0.237 234 P C 0.208 177.433 177.300 -0.126 0.000 1.701 234 P CA -0.181 62.828 63.100 -0.151 0.000 0.955 234 P CB -0.235 31.313 31.700 -0.254 0.000 1.937 235 V N -1.641 118.229 119.914 -0.074 0.000 3.566 235 V HA 0.103 4.219 4.120 -0.006 0.000 0.301 235 V C 1.094 177.179 176.094 -0.015 0.000 1.105 235 V CA 0.082 62.342 62.300 -0.066 0.000 1.142 235 V CB -0.454 31.354 31.823 -0.025 0.000 1.107 235 V HN 0.372 nan 8.190 nan 0.000 0.481 236 T N 0.373 114.907 114.554 -0.033 0.000 4.098 236 T HA 0.459 4.805 4.350 -0.006 0.000 0.291 236 T C 0.006 174.738 174.700 0.054 0.000 1.440 236 T CA -0.489 61.611 62.100 -0.000 0.000 1.164 236 T CB -0.680 68.181 68.868 -0.011 0.000 1.313 236 T HN 1.003 nan 8.240 nan 0.000 0.951 237 Q N 1.902 121.758 119.800 0.092 0.000 2.169 237 Q HA 0.699 5.036 4.340 -0.006 0.000 0.234 237 Q C -0.287 175.749 176.000 0.060 0.000 0.980 237 Q CA -1.230 54.611 55.803 0.063 0.000 0.941 237 Q CB 0.306 29.074 28.738 0.050 0.000 1.199 237 Q HN 0.678 nan 8.270 nan 0.000 0.496 238 I N -1.857 118.720 120.570 0.013 0.000 2.382 238 I HA 0.596 4.762 4.170 -0.006 0.000 0.285 238 I C -1.004 175.079 176.117 -0.057 0.000 1.007 238 I CA -1.127 60.160 61.300 -0.023 0.000 1.142 238 I CB 1.684 39.661 38.000 -0.038 0.000 1.289 238 I HN 0.332 nan 8.210 nan 0.000 0.453 239 V N 4.887 124.751 119.914 -0.085 0.000 2.509 239 V HA 0.632 4.748 4.120 -0.006 0.000 0.284 239 V C 0.399 176.420 176.094 -0.121 0.000 1.047 239 V CA -0.015 62.224 62.300 -0.101 0.000 0.952 239 V CB 1.366 33.110 31.823 -0.130 0.000 0.988 239 V HN 0.925 nan 8.190 nan 0.000 0.469 240 S N 2.168 117.807 115.700 -0.102 0.000 2.569 240 S HA 0.885 5.351 4.470 -0.006 0.000 0.280 240 S C -0.545 174.013 174.600 -0.070 0.000 1.111 240 S CA -0.501 57.634 58.200 -0.108 0.000 0.887 240 S CB 2.013 65.144 63.200 -0.114 0.000 1.095 240 S HN 1.111 nan 8.310 nan 0.000 0.476 241 A N 2.184 124.966 122.820 -0.063 0.000 2.381 241 A HA 0.726 5.042 4.320 -0.006 0.000 0.299 241 A C -0.627 176.978 177.584 0.035 0.000 1.049 241 A CA -0.839 51.195 52.037 -0.006 0.000 0.715 241 A CB 0.915 19.917 19.000 0.003 0.000 1.222 241 A HN 0.807 nan 8.150 nan 0.000 0.428 242 E N 1.369 121.599 120.200 0.050 0.000 2.249 242 E HA 0.848 5.195 4.350 -0.006 0.000 0.263 242 E C -0.378 176.251 176.600 0.048 0.000 0.950 242 E CA -1.019 55.402 56.400 0.035 0.000 0.827 242 E CB 2.138 31.778 29.700 -0.100 0.000 1.220 242 E HN 0.973 nan 8.360 nan 0.000 0.411 243 A N 1.298 124.144 122.820 0.043 0.000 2.572 243 A HA 0.553 4.869 4.320 -0.006 0.000 0.295 243 A C -1.699 175.944 177.584 0.097 0.000 1.072 243 A CA -0.830 51.350 52.037 0.239 0.000 0.691 243 A CB 1.246 20.523 19.000 0.462 0.000 1.291 243 A HN 0.644 nan 8.150 nan 0.000 0.404 244 W N 0.405 121.863 121.300 0.264 0.000 2.804 244 W HA 0.612 5.268 4.660 -0.007 0.000 0.352 244 W C 0.538 177.047 176.519 -0.018 0.000 1.153 244 W CA -0.425 56.937 57.345 0.027 0.000 1.119 244 W CB 1.967 31.407 29.460 -0.033 0.000 1.448 244 W HN 1.083 nan 8.180 nan 0.000 0.600 245 G N 1.362 110.140 108.800 -0.037 0.000 2.448 245 G HA2 0.612 4.569 3.960 -0.006 0.000 0.285 245 G HA3 0.612 4.569 3.960 -0.006 0.000 0.285 245 G C -0.477 174.288 174.900 -0.225 0.000 1.176 245 G CA -0.544 44.276 45.100 -0.467 0.000 0.852 245 G HN 0.309 nan 8.290 nan 0.000 0.530 246 R N 0.000 120.344 120.500 -0.260 0.000 2.786 246 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 246 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 246 R CB 0.000 30.429 30.300 0.215 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535