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 2qjy_1_N DATA FIRST_RESID 1 DATA SEQUENCE AGGGHVEDVP FSFEGPFGTF DQHQLQRGLQ VYTEVCAACH GMKFVPIRSL DATA SEQUENCE SEPGGPELPE DQVRAYATQF TVTDEETGED REGKPTDHFP HSALENAPDL DATA SEQUENCE SLMAKARAGF HGPMGTGISQ LFNGIGGPEY IYSVLTGFPE EPPKcAEGHE DATA SEQUENCE PDGFYYNRAF QNGSVPDTcK DANGVKTTAG SWIAMPPPLM DDLVEYADGH DATA SEQUENCE DASVHAMAED VSAFLMWAAE PKLMARKQAG FTAVMFLTVL SVLLYLTNKR DATA SEQUENCE LWAGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 2 G N -2.010 106.721 108.800 -0.116 0.000 2.510 2 G HA2 0.677 4.637 3.960 0.001 0.000 0.277 2 G HA3 0.677 4.637 3.960 0.001 0.000 0.277 2 G C -0.271 174.512 174.900 -0.195 0.000 1.223 2 G CA 0.519 45.539 45.100 -0.134 0.000 0.887 2 G HN 1.984 nan 8.290 nan 0.000 0.485 3 G N -1.435 107.230 108.800 -0.226 0.000 2.519 3 G HA2 0.799 4.760 3.960 0.001 0.000 0.307 3 G HA3 0.799 4.760 3.960 0.001 0.000 0.307 3 G C -0.200 174.681 174.900 -0.032 0.000 1.266 3 G CA 0.400 45.307 45.100 -0.322 0.000 0.970 3 G HN 1.454 nan 8.290 nan 0.000 0.481 4 G N -1.204 107.681 108.800 0.141 0.000 3.135 4 G HA2 0.500 4.460 3.960 0.001 0.000 0.278 4 G HA3 0.500 4.460 3.960 0.001 0.000 0.278 4 G C -1.392 173.651 174.900 0.238 0.000 1.302 4 G CA -0.763 44.444 45.100 0.178 0.000 0.880 4 G HN 0.851 nan 8.290 nan 0.000 0.574 5 H N -0.543 118.588 119.070 0.101 0.000 2.620 5 H HA 0.546 5.102 4.556 0.001 0.000 0.313 5 H C -0.154 175.215 175.328 0.069 0.000 1.075 5 H CA -0.170 55.930 56.048 0.087 0.000 1.397 5 H CB 1.121 30.928 29.762 0.076 0.000 1.446 5 H HN 0.494 nan 8.280 nan 0.000 0.493 6 V N 2.464 122.174 119.914 -0.339 0.000 2.656 6 V HA 0.403 4.524 4.120 0.001 0.000 0.307 6 V C -0.281 175.614 176.094 -0.331 0.000 1.051 6 V CA -1.192 60.934 62.300 -0.291 0.000 0.893 6 V CB 1.952 33.646 31.823 -0.215 0.000 0.999 6 V HN 0.729 nan 8.190 nan 0.000 0.426 7 E N 2.573 122.673 120.200 -0.168 0.000 2.415 7 E HA 0.058 4.409 4.350 0.001 0.000 0.260 7 E C -0.256 176.367 176.600 0.038 0.000 1.016 7 E CA 0.327 56.714 56.400 -0.021 0.000 0.924 7 E CB 0.755 30.573 29.700 0.196 0.000 0.961 7 E HN 0.813 nan 8.360 nan 0.000 0.459 8 D N 3.818 124.256 120.400 0.063 0.000 2.498 8 D HA 0.053 4.694 4.640 0.001 0.000 0.229 8 D C -0.578 175.692 176.300 -0.050 0.000 1.188 8 D CA -0.193 53.881 54.000 0.124 0.000 1.028 8 D CB 0.149 41.041 40.800 0.153 0.000 1.087 8 D HN 0.013 nan 8.370 nan 0.000 0.510 9 V N 5.656 125.447 119.914 -0.205 0.000 2.583 9 V HA 0.200 4.321 4.120 0.001 0.000 0.287 9 V C -1.717 174.073 176.094 -0.507 0.000 1.051 9 V CA -1.184 60.783 62.300 -0.555 0.000 1.010 9 V CB 1.271 32.387 31.823 -1.179 0.000 0.988 9 V HN 0.439 nan 8.190 nan 0.000 0.478 10 P HA 0.347 nan 4.420 nan 0.000 0.283 10 P C -1.018 176.038 177.300 -0.408 0.000 1.412 10 P CA -0.266 62.653 63.100 -0.301 0.000 0.912 10 P CB 0.193 31.782 31.700 -0.185 0.000 1.132 11 F N 1.550 121.278 119.950 -0.371 0.000 2.394 11 F HA 0.100 4.628 4.527 0.001 0.000 0.340 11 F C 2.304 177.735 175.800 -0.615 0.000 1.105 11 F CA 0.069 57.685 58.000 -0.640 0.000 1.124 11 F CB 1.149 39.343 39.000 -1.343 0.000 1.145 11 F HN 0.279 nan 8.300 nan 0.000 0.505 12 S N 2.938 118.525 115.700 -0.189 0.000 2.387 12 S HA -0.312 4.159 4.470 0.001 0.000 0.230 12 S C 1.759 176.313 174.600 -0.076 0.000 1.035 12 S CA 1.738 59.896 58.200 -0.070 0.000 1.014 12 S CB -1.183 62.058 63.200 0.068 0.000 0.836 12 S HN 0.637 nan 8.310 nan 0.000 0.466 13 F N 1.432 121.380 119.950 -0.003 0.000 2.699 13 F HA 0.426 4.954 4.527 0.001 0.000 0.298 13 F C 0.713 176.437 175.800 -0.126 0.000 1.154 13 F CA -0.779 57.102 58.000 -0.198 0.000 1.457 13 F CB -0.746 37.904 39.000 -0.583 0.000 1.106 13 F HN 0.040 nan 8.300 nan 0.000 0.585 14 E N 1.502 121.665 120.200 -0.061 0.000 2.373 14 E HA 0.450 4.800 4.350 0.001 0.000 0.263 14 E C 0.607 177.225 176.600 0.031 0.000 1.073 14 E CA 0.548 56.971 56.400 0.037 0.000 0.894 14 E CB 0.944 30.634 29.700 -0.016 0.000 1.008 14 E HN 0.413 nan 8.360 nan 0.000 0.420 15 G N 2.738 111.553 108.800 0.024 0.000 2.692 15 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 15 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 15 G C -1.871 173.022 174.900 -0.012 0.000 1.243 15 G CA -0.466 44.652 45.100 0.030 0.000 0.782 15 G HN 0.358 nan 8.290 nan 0.000 0.625 16 P HA -0.044 nan 4.420 nan 0.000 0.221 16 P C 1.080 178.214 177.300 -0.277 0.000 1.145 16 P CA 1.362 64.273 63.100 -0.315 0.000 0.795 16 P CB -0.027 31.407 31.700 -0.444 0.000 0.775 17 F N -0.273 119.796 119.950 0.198 0.000 2.653 17 F HA 0.365 4.893 4.527 0.001 0.000 0.304 17 F C 1.839 177.714 175.800 0.126 0.000 1.092 17 F CA -0.522 57.625 58.000 0.245 0.000 1.279 17 F CB -0.448 38.643 39.000 0.151 0.000 1.044 17 F HN -0.164 nan 8.300 nan 0.000 0.564 18 G N 0.767 109.681 108.800 0.189 0.000 2.491 18 G HA2 0.428 4.388 3.960 0.001 0.000 0.242 18 G HA3 0.428 4.388 3.960 0.001 0.000 0.242 18 G C -0.190 174.761 174.900 0.085 0.000 1.266 18 G CA 0.160 45.329 45.100 0.115 0.000 0.844 18 G HN 0.166 nan 8.290 nan 0.000 0.571 19 T N -1.426 113.175 114.554 0.078 0.000 2.894 19 T HA 0.544 4.895 4.350 0.001 0.000 0.309 19 T C -0.514 174.251 174.700 0.108 0.000 1.208 19 T CA -0.919 61.219 62.100 0.063 0.000 1.016 19 T CB 1.168 70.115 68.868 0.132 0.000 1.192 19 T HN 0.227 nan 8.240 nan 0.000 0.491 20 F N 1.707 121.788 119.950 0.218 0.000 2.496 20 F HA 0.321 4.848 4.527 0.001 0.000 0.344 20 F C 1.252 177.141 175.800 0.148 0.000 1.155 20 F CA -0.134 58.000 58.000 0.222 0.000 1.302 20 F CB 0.494 39.578 39.000 0.140 0.000 1.159 20 F HN 0.671 nan 8.300 nan 0.000 0.595 21 D N 2.633 123.259 120.400 0.375 0.000 2.412 21 D HA 0.063 4.703 4.640 0.001 0.000 0.224 21 D C 0.736 177.119 176.300 0.138 0.000 1.093 21 D CA -0.211 53.921 54.000 0.221 0.000 0.850 21 D CB 1.105 42.023 40.800 0.196 0.000 1.046 21 D HN 0.735 nan 8.370 nan 0.000 0.507 22 Q N 2.974 122.809 119.800 0.058 0.000 2.173 22 Q HA -0.263 4.078 4.340 0.001 0.000 0.208 22 Q C 0.786 176.654 176.000 -0.221 0.000 0.989 22 Q CA 1.835 57.566 55.803 -0.121 0.000 0.872 22 Q CB 0.102 28.733 28.738 -0.180 0.000 0.909 22 Q HN 0.658 nan 8.270 nan 0.000 0.420 23 H N -0.702 118.328 119.070 -0.067 0.000 2.395 23 H HA -0.070 4.487 4.556 0.001 0.000 0.299 23 H C 2.008 177.234 175.328 -0.170 0.000 1.070 23 H CA 1.489 57.466 56.048 -0.119 0.000 1.356 23 H CB 0.020 29.716 29.762 -0.109 0.000 1.401 23 H HN 0.362 nan 8.280 nan 0.000 0.524 24 Q N 0.839 120.637 119.800 -0.003 0.000 2.050 24 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 24 Q C 1.966 177.947 176.000 -0.032 0.000 0.980 24 Q CA 1.387 57.166 55.803 -0.040 0.000 0.840 24 Q CB -0.111 28.681 28.738 0.089 0.000 0.898 24 Q HN 0.467 nan 8.270 nan 0.000 0.424 25 L N 0.254 121.468 121.223 -0.015 0.000 2.042 25 L HA -0.265 4.075 4.340 0.001 0.000 0.210 25 L C 2.675 179.449 176.870 -0.161 0.000 1.076 25 L CA 1.653 56.466 54.840 -0.046 0.000 0.749 25 L CB -0.527 41.395 42.059 -0.228 0.000 0.893 25 L HN 0.399 nan 8.230 nan 0.000 0.432 26 Q N -0.420 119.252 119.800 -0.213 0.000 2.050 26 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 26 Q C 2.437 178.304 176.000 -0.222 0.000 0.980 26 Q CA 1.465 57.128 55.803 -0.235 0.000 0.840 26 Q CB -0.020 28.587 28.738 -0.217 0.000 0.898 26 Q HN 0.401 nan 8.270 nan 0.000 0.424 27 R N -0.469 119.879 120.500 -0.254 0.000 2.073 27 R HA -0.121 4.219 4.340 0.001 0.000 0.234 27 R C 2.367 178.590 176.300 -0.127 0.000 1.134 27 R CA 1.262 57.149 56.100 -0.355 0.000 0.952 27 R CB -0.660 29.186 30.300 -0.758 0.000 0.850 27 R HN 0.344 nan 8.270 nan 0.000 0.433 28 G N 1.701 110.435 108.800 -0.110 0.000 2.440 28 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 28 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 28 G C 1.376 176.046 174.900 -0.384 0.000 1.154 28 G CA 0.624 45.699 45.100 -0.041 0.000 0.767 28 G HN 0.232 nan 8.290 nan 0.000 0.552 29 L N 0.242 120.986 121.223 -0.800 0.000 2.083 29 L HA -0.041 4.300 4.340 0.001 0.000 0.209 29 L C 2.608 179.327 176.870 -0.253 0.000 1.083 29 L CA 2.391 56.611 54.840 -1.032 0.000 0.752 29 L CB -0.619 40.995 42.059 -0.742 0.000 0.899 29 L HN 0.371 nan 8.230 nan 0.000 0.433 30 Q N -0.970 118.777 119.800 -0.090 0.000 2.079 30 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 30 Q C 2.108 178.158 176.000 0.084 0.000 0.974 30 Q CA 2.137 57.982 55.803 0.070 0.000 0.840 30 Q CB -0.002 28.833 28.738 0.163 0.000 0.898 30 Q HN 0.522 nan 8.270 nan 0.000 0.430 31 V N 0.391 120.373 119.914 0.112 0.000 2.261 31 V HA -0.289 3.832 4.120 0.001 0.000 0.246 31 V C 2.067 178.209 176.094 0.081 0.000 1.047 31 V CA 2.130 64.497 62.300 0.112 0.000 1.015 31 V CB -0.980 30.947 31.823 0.174 0.000 0.642 31 V HN 0.479 nan 8.190 nan 0.000 0.446 32 Y N 1.801 122.118 120.300 0.028 0.000 2.128 32 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 32 Y C 2.615 178.596 175.900 0.135 0.000 1.154 32 Y CA 2.356 60.519 58.100 0.105 0.000 1.149 32 Y CB -0.800 37.750 38.460 0.151 0.000 0.976 32 Y HN 0.267 nan 8.280 nan 0.000 0.505 33 T N 0.077 114.604 114.554 -0.044 0.000 2.737 33 T HA -0.160 4.191 4.350 0.001 0.000 0.265 33 T C 1.625 176.262 174.700 -0.106 0.000 1.038 33 T CA 1.833 63.920 62.100 -0.022 0.000 1.144 33 T CB -0.215 68.779 68.868 0.210 0.000 0.866 33 T HN 0.449 nan 8.240 nan 0.000 0.434 34 E N -0.023 120.140 120.200 -0.063 0.000 2.216 34 E HA 0.006 4.357 4.350 0.001 0.000 0.192 34 E C 1.935 178.477 176.600 -0.096 0.000 0.988 34 E CA 0.523 56.879 56.400 -0.073 0.000 0.834 34 E CB 0.218 29.892 29.700 -0.043 0.000 0.772 34 E HN 0.290 nan 8.360 nan 0.000 0.479 35 V N -0.454 119.399 119.914 -0.102 0.000 3.050 35 V HA -0.123 3.997 4.120 0.001 0.000 0.223 35 V C 2.246 178.263 176.094 -0.129 0.000 1.162 35 V CA 0.491 62.730 62.300 -0.101 0.000 1.247 35 V CB -0.513 31.273 31.823 -0.062 0.000 1.125 35 V HN 0.342 nan 8.190 nan 0.000 0.508 36 C N 1.779 121.014 119.300 -0.109 0.000 2.398 36 C HA -0.153 4.307 4.460 0.001 0.000 0.276 36 C C 3.113 177.997 174.990 -0.176 0.000 1.222 36 C CA 1.033 60.020 59.018 -0.052 0.000 1.746 36 C CB -1.560 26.283 27.740 0.171 0.000 2.039 36 C HN 0.665 nan 8.230 nan 0.000 0.470 37 A N 0.703 123.214 122.820 -0.515 0.000 2.093 37 A HA -0.023 4.298 4.320 0.001 0.000 0.222 37 A C 2.289 179.807 177.584 -0.110 0.000 1.162 37 A CA 2.069 53.871 52.037 -0.391 0.000 0.655 37 A CB -0.714 18.013 19.000 -0.454 0.000 0.805 37 A HN 0.705 nan 8.150 nan 0.000 0.461 38 A N -1.984 120.757 122.820 -0.131 0.000 2.015 38 A HA -0.054 4.266 4.320 0.001 0.000 0.219 38 A C 1.990 179.518 177.584 -0.093 0.000 1.163 38 A CA 1.765 53.745 52.037 -0.094 0.000 0.646 38 A CB -0.611 18.324 19.000 -0.109 0.000 0.806 38 A HN 0.661 nan 8.150 nan 0.000 0.448 39 C N -2.714 116.497 119.300 -0.149 0.000 3.054 39 C HA 0.323 4.784 4.460 0.001 0.000 0.527 39 C C 0.514 175.409 174.990 -0.158 0.000 1.347 39 C CA -0.690 58.203 59.018 -0.209 0.000 2.453 39 C CB -0.534 26.969 27.740 -0.395 0.000 3.406 39 C HN 0.549 nan 8.230 nan 0.000 0.562 40 H N 0.784 119.894 119.070 0.068 0.000 2.467 40 H HA 0.550 5.107 4.556 0.001 0.000 0.331 40 H C 0.348 175.810 175.328 0.222 0.000 1.120 40 H CA 0.519 56.646 56.048 0.132 0.000 1.270 40 H CB 0.973 30.838 29.762 0.172 0.000 1.466 40 H HN 0.417 nan 8.280 nan 0.000 0.504 41 G N 0.577 109.563 108.800 0.309 0.000 2.705 41 G HA2 0.526 4.486 3.960 0.001 0.000 0.299 41 G HA3 0.526 4.486 3.960 0.001 0.000 0.299 41 G C -0.176 174.795 174.900 0.118 0.000 1.315 41 G CA -0.778 44.478 45.100 0.260 0.000 1.045 41 G HN 0.568 nan 8.290 nan 0.000 0.517 42 M N 0.625 120.240 119.600 0.024 0.000 3.951 42 M HA 0.138 4.619 4.480 0.001 0.000 0.444 42 M C 1.215 177.429 176.300 -0.144 0.000 1.957 42 M CA -0.234 54.968 55.300 -0.163 0.000 0.521 42 M CB 1.389 33.720 32.600 -0.448 0.000 1.436 42 M HN 0.782 nan 8.290 nan 0.000 0.525 43 K N -0.389 119.829 120.400 -0.304 0.000 2.362 43 K HA -0.097 4.223 4.320 0.001 0.000 0.202 43 K C 0.360 176.503 176.600 -0.761 0.000 1.045 43 K CA 1.801 57.784 56.287 -0.507 0.000 0.936 43 K CB -0.193 31.760 32.500 -0.911 0.000 0.747 43 K HN 0.321 nan 8.250 nan 0.000 0.467 44 F N 1.140 120.892 119.950 -0.329 0.000 2.727 44 F HA 0.197 4.725 4.527 0.001 0.000 0.302 44 F C 0.150 175.771 175.800 -0.299 0.000 1.097 44 F CA -0.575 57.168 58.000 -0.429 0.000 1.330 44 F CB 0.706 39.529 39.000 -0.294 0.000 1.084 44 F HN -0.252 nan 8.300 nan 0.000 0.578 45 V N 4.043 123.962 119.914 0.008 0.000 2.350 45 V HA 0.281 4.401 4.120 0.001 0.000 0.276 45 V C -2.156 174.247 176.094 0.514 0.000 1.028 45 V CA -2.019 60.389 62.300 0.180 0.000 0.860 45 V CB 0.949 32.792 31.823 0.033 0.000 0.990 45 V HN -0.124 nan 8.190 nan 0.000 0.453 46 P HA 0.312 nan 4.420 nan 0.000 0.282 46 P C 1.072 178.473 177.300 0.168 0.000 1.262 46 P CA -0.165 63.072 63.100 0.228 0.000 0.773 46 P CB 1.454 33.190 31.700 0.060 0.000 0.879 47 I N 3.730 124.287 120.570 -0.022 0.000 2.194 47 I HA -0.323 3.847 4.170 0.001 0.000 0.246 47 I C 2.618 178.753 176.117 0.030 0.000 1.093 47 I CA 1.683 62.904 61.300 -0.133 0.000 1.355 47 I CB -0.538 37.289 38.000 -0.288 0.000 1.046 47 I HN 0.445 nan 8.210 nan 0.000 0.413 48 R N 1.368 121.879 120.500 0.018 0.000 2.261 48 R HA -0.148 4.193 4.340 0.001 0.000 0.236 48 R C 1.952 178.307 176.300 0.092 0.000 1.141 48 R CA 1.689 57.811 56.100 0.037 0.000 1.001 48 R CB -1.006 29.300 30.300 0.011 0.000 0.866 48 R HN 0.449 nan 8.270 nan 0.000 0.468 49 S N 1.021 116.820 115.700 0.164 0.000 2.555 49 S HA 0.015 4.485 4.470 0.001 0.000 0.230 49 S C 1.884 176.690 174.600 0.343 0.000 0.978 49 S CA 0.454 58.806 58.200 0.255 0.000 0.934 49 S CB -0.277 63.078 63.200 0.258 0.000 0.766 49 S HN 0.325 nan 8.310 nan 0.000 0.533 50 L N 1.173 122.539 121.223 0.237 0.000 2.362 50 L HA -0.025 4.315 4.340 0.001 0.000 0.219 50 L C 2.291 179.137 176.870 -0.040 0.000 1.134 50 L CA 0.888 55.763 54.840 0.058 0.000 0.807 50 L CB -0.519 41.530 42.059 -0.018 0.000 0.927 50 L HN 0.372 nan 8.230 nan 0.000 0.447 51 S N -1.505 114.207 115.700 0.019 0.000 2.456 51 S HA 0.012 4.483 4.470 0.001 0.000 0.224 51 S C 0.602 175.210 174.600 0.013 0.000 1.035 51 S CA -0.073 58.125 58.200 -0.003 0.000 0.940 51 S CB 0.045 63.251 63.200 0.010 0.000 0.799 51 S HN 0.387 nan 8.310 nan 0.000 0.508 52 E N 2.753 122.994 120.200 0.067 0.000 2.467 52 E HA 0.017 4.368 4.350 0.001 0.000 0.264 52 E C -2.423 174.217 176.600 0.067 0.000 1.020 52 E CA -1.000 55.450 56.400 0.084 0.000 0.945 52 E CB 0.063 29.849 29.700 0.144 0.000 0.942 52 E HN 0.215 nan 8.360 nan 0.000 0.449 53 P HA 0.011 nan 4.420 nan 0.000 0.275 53 P C 0.399 177.761 177.300 0.103 0.000 1.228 53 P CA 0.251 63.385 63.100 0.056 0.000 0.786 53 P CB 0.948 32.681 31.700 0.054 0.000 0.927 54 G N 0.844 109.700 108.800 0.093 0.000 2.157 54 G HA2 -0.082 3.878 3.960 0.001 0.000 0.239 54 G HA3 -0.082 3.878 3.960 0.001 0.000 0.239 54 G C 0.321 175.305 174.900 0.139 0.000 0.982 54 G CA -0.092 45.116 45.100 0.180 0.000 0.650 54 G HN 0.924 nan 8.290 nan 0.000 0.527 55 G N -0.761 107.962 108.800 -0.128 0.000 3.247 55 G HA2 0.718 4.678 3.960 0.001 0.000 0.199 55 G HA3 0.718 4.678 3.960 0.001 0.000 0.199 55 G C -1.531 172.939 174.900 -0.717 0.000 1.172 55 G CA 0.132 44.745 45.100 -0.813 0.000 0.844 55 G HN 0.003 nan 8.290 nan 0.000 0.619 56 P HA 0.033 nan 4.420 nan 0.000 0.218 56 P C -0.105 176.982 177.300 -0.354 0.000 1.148 56 P CA 1.026 63.796 63.100 -0.549 0.000 0.822 56 P CB 0.075 31.455 31.700 -0.534 0.000 0.784 57 E N -1.501 118.519 120.200 -0.301 0.000 2.252 57 E HA -0.181 4.170 4.350 0.001 0.000 0.218 57 E C -0.503 176.011 176.600 -0.144 0.000 1.253 57 E CA 0.000 56.299 56.400 -0.170 0.000 0.705 57 E CB -1.862 27.759 29.700 -0.132 0.000 1.172 57 E HN 0.363 nan 8.360 nan 0.000 0.369 58 L N 0.346 121.484 121.223 -0.142 0.000 2.395 58 L HA 0.331 4.672 4.340 0.001 0.000 0.269 58 L C -1.824 175.008 176.870 -0.062 0.000 1.133 58 L CA -1.959 52.817 54.840 -0.107 0.000 0.812 58 L CB 0.169 42.159 42.059 -0.114 0.000 1.125 58 L HN -0.148 nan 8.230 nan 0.000 0.452 59 P HA 0.013 nan 4.420 nan 0.000 0.267 59 P C 0.320 177.614 177.300 -0.009 0.000 1.205 59 P CA -0.023 63.065 63.100 -0.021 0.000 0.765 59 P CB 0.502 32.194 31.700 -0.014 0.000 0.828 60 E N 2.486 122.684 120.200 -0.003 0.000 2.169 60 E HA -0.295 4.056 4.350 0.001 0.000 0.202 60 E C 1.304 177.914 176.600 0.015 0.000 1.016 60 E CA 1.740 58.144 56.400 0.006 0.000 0.817 60 E CB -0.225 29.479 29.700 0.008 0.000 0.736 60 E HN 0.665 nan 8.360 nan 0.000 0.462 61 D N 0.877 121.286 120.400 0.014 0.000 2.097 61 D HA -0.220 4.421 4.640 0.001 0.000 0.197 61 D C 1.824 178.144 176.300 0.032 0.000 0.984 61 D CA 1.117 55.130 54.000 0.020 0.000 0.826 61 D CB -0.519 40.290 40.800 0.015 0.000 0.973 61 D HN 0.275 nan 8.370 nan 0.000 0.460 62 Q N 0.467 120.285 119.800 0.029 0.000 2.050 62 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 62 Q C 2.737 178.788 176.000 0.085 0.000 0.980 62 Q CA 1.335 57.166 55.803 0.047 0.000 0.840 62 Q CB -0.108 28.644 28.738 0.024 0.000 0.898 62 Q HN 0.194 nan 8.270 nan 0.000 0.424 63 V N 0.991 120.936 119.914 0.052 0.000 2.332 63 V HA -0.303 3.818 4.120 0.001 0.000 0.248 63 V C 2.343 178.513 176.094 0.127 0.000 1.055 63 V CA 2.023 64.362 62.300 0.066 0.000 1.038 63 V CB -0.616 31.216 31.823 0.014 0.000 0.651 63 V HN 0.326 nan 8.190 nan 0.000 0.450 64 R N -0.217 120.331 120.500 0.080 0.000 2.081 64 R HA -0.172 4.168 4.340 0.001 0.000 0.235 64 R C 2.309 178.659 176.300 0.084 0.000 1.131 64 R CA 1.631 57.773 56.100 0.071 0.000 0.960 64 R CB -0.384 29.940 30.300 0.041 0.000 0.856 64 R HN 0.529 nan 8.270 nan 0.000 0.436 65 A N -0.106 122.764 122.820 0.083 0.000 1.873 65 A HA -0.213 4.107 4.320 0.001 0.000 0.215 65 A C 1.967 179.594 177.584 0.073 0.000 1.186 65 A CA 1.244 53.317 52.037 0.061 0.000 0.616 65 A CB -0.899 18.131 19.000 0.051 0.000 0.823 65 A HN 0.560 nan 8.150 nan 0.000 0.442 66 Y N 0.856 121.158 120.300 0.004 0.000 2.081 66 Y HA -0.207 4.343 4.550 0.001 0.000 0.280 66 Y C 2.605 178.526 175.900 0.035 0.000 1.163 66 Y CA 1.637 59.740 58.100 0.005 0.000 1.135 66 Y CB -0.591 37.903 38.460 0.057 0.000 0.970 66 Y HN 0.301 nan 8.280 nan 0.000 0.498 67 A N -0.974 122.054 122.820 0.346 0.000 2.131 67 A HA -0.201 4.119 4.320 0.001 0.000 0.220 67 A C 2.137 179.847 177.584 0.210 0.000 1.158 67 A CA 2.098 54.353 52.037 0.364 0.000 0.665 67 A CB -1.223 17.902 19.000 0.210 0.000 0.795 67 A HN 0.568 nan 8.150 nan 0.000 0.460 68 T N 0.594 115.170 114.554 0.037 0.000 2.867 68 T HA -0.155 4.195 4.350 0.001 0.000 0.268 68 T C 1.914 176.542 174.700 -0.120 0.000 1.057 68 T CA 1.404 63.491 62.100 -0.021 0.000 1.136 68 T CB -0.291 68.556 68.868 -0.035 0.000 0.874 68 T HN 0.898 nan 8.240 nan 0.000 0.466 69 Q N 0.268 119.868 119.800 -0.333 0.000 2.561 69 Q HA -0.006 4.334 4.340 0.001 0.000 0.217 69 Q C -0.489 175.180 176.000 -0.550 0.000 0.980 69 Q CA 0.631 56.135 55.803 -0.497 0.000 0.927 69 Q CB -0.480 27.821 28.738 -0.729 0.000 0.980 69 Q HN 0.399 nan 8.270 nan 0.000 0.525 70 F N 0.808 120.693 119.950 -0.108 0.000 2.480 70 F HA 0.399 4.927 4.527 0.001 0.000 0.329 70 F C 0.004 175.779 175.800 -0.042 0.000 1.091 70 F CA -0.901 57.061 58.000 -0.063 0.000 0.972 70 F CB 2.138 41.109 39.000 -0.048 0.000 1.150 70 F HN -0.289 nan 8.300 nan 0.000 0.467 71 T N 3.263 117.917 114.554 0.167 0.000 2.772 71 T HA 0.635 4.986 4.350 0.001 0.000 0.288 71 T C -0.486 174.260 174.700 0.077 0.000 0.994 71 T CA -0.575 61.575 62.100 0.084 0.000 0.951 71 T CB 0.880 69.773 68.868 0.041 0.000 0.933 71 T HN 0.304 nan 8.240 nan 0.000 0.447 72 V N 2.243 122.187 119.914 0.052 0.000 2.919 72 V HA 0.580 4.701 4.120 0.001 0.000 0.316 72 V C 0.371 176.468 176.094 0.005 0.000 1.077 72 V CA -1.048 61.265 62.300 0.022 0.000 0.977 72 V CB 2.092 33.921 31.823 0.010 0.000 1.039 72 V HN 0.775 nan 8.190 nan 0.000 0.441 73 T N 2.309 116.857 114.554 -0.009 0.000 2.738 73 T HA 0.150 4.501 4.350 0.001 0.000 0.298 73 T C -0.136 174.557 174.700 -0.011 0.000 0.962 73 T CA -0.005 62.089 62.100 -0.011 0.000 0.972 73 T CB 0.119 68.975 68.868 -0.019 0.000 0.928 73 T HN 0.845 nan 8.240 nan 0.000 0.474 74 D N 3.182 123.578 120.400 -0.007 0.000 2.581 74 D HA -0.087 4.553 4.640 0.001 0.000 0.238 74 D C 0.975 177.271 176.300 -0.007 0.000 1.145 74 D CA 0.428 54.425 54.000 -0.006 0.000 0.866 74 D CB 0.731 41.529 40.800 -0.004 0.000 1.151 74 D HN 0.571 nan 8.370 nan 0.000 0.500 75 E N 2.545 122.741 120.200 -0.006 0.000 2.533 75 E HA -0.154 4.197 4.350 0.001 0.000 0.203 75 E C 0.555 177.154 176.600 -0.002 0.000 1.101 75 E CA 0.648 57.045 56.400 -0.004 0.000 0.894 75 E CB 0.306 30.007 29.700 0.001 0.000 0.843 75 E HN 0.618 nan 8.360 nan 0.000 0.552 76 E N -1.996 118.202 120.200 -0.003 0.000 2.640 76 E HA 0.039 4.390 4.350 0.001 0.000 0.197 76 E C 1.493 178.091 176.600 -0.002 0.000 0.925 76 E CA 0.087 56.486 56.400 -0.002 0.000 1.604 76 E CB 0.288 29.987 29.700 -0.001 0.000 1.769 76 E HN -0.065 nan 8.360 nan 0.000 0.965 77 T N -0.290 114.263 114.554 -0.003 0.000 2.770 77 T HA 0.016 4.367 4.350 0.001 0.000 0.263 77 T C 1.488 176.186 174.700 -0.003 0.000 1.039 77 T CA 1.755 63.853 62.100 -0.003 0.000 1.142 77 T CB -0.201 68.665 68.868 -0.003 0.000 0.868 77 T HN 0.458 nan 8.240 nan 0.000 0.435 78 G N 1.362 110.159 108.800 -0.005 0.000 2.157 78 G HA2 -0.175 3.785 3.960 0.001 0.000 0.239 78 G HA3 -0.175 3.785 3.960 0.001 0.000 0.239 78 G C -0.195 174.702 174.900 -0.005 0.000 0.982 78 G CA 0.028 45.125 45.100 -0.005 0.000 0.650 78 G HN 0.543 nan 8.290 nan 0.000 0.527 79 E N 0.372 120.569 120.200 -0.004 0.000 2.238 79 E HA 0.472 4.823 4.350 0.001 0.000 0.267 79 E C -1.067 175.532 176.600 -0.002 0.000 0.887 79 E CA -0.964 55.434 56.400 -0.003 0.000 0.769 79 E CB 1.390 31.088 29.700 -0.003 0.000 1.187 79 E HN 0.274 nan 8.360 nan 0.000 0.416 80 D N 1.408 121.807 120.400 -0.001 0.000 2.362 80 D HA 0.231 4.872 4.640 0.001 0.000 0.242 80 D C -0.049 176.253 176.300 0.004 0.000 1.132 80 D CA 0.272 54.273 54.000 0.002 0.000 0.907 80 D CB 0.665 41.468 40.800 0.004 0.000 1.195 80 D HN 0.329 nan 8.370 nan 0.000 0.429 81 R N -0.405 120.100 120.500 0.009 0.000 2.734 81 R HA 0.424 4.765 4.340 0.001 0.000 0.271 81 R C -1.128 175.184 176.300 0.020 0.000 1.021 81 R CA -1.011 55.095 56.100 0.010 0.000 0.893 81 R CB 1.017 31.321 30.300 0.007 0.000 1.244 81 R HN 0.216 nan 8.270 nan 0.000 0.464 82 E N 0.753 120.963 120.200 0.018 0.000 2.384 82 E HA 0.161 4.511 4.350 0.001 0.000 0.266 82 E C 0.372 177.001 176.600 0.047 0.000 1.012 82 E CA 0.121 56.537 56.400 0.028 0.000 0.901 82 E CB 0.719 30.425 29.700 0.009 0.000 0.967 82 E HN 0.663 nan 8.360 nan 0.000 0.435 83 G N 2.778 111.634 108.800 0.092 0.000 2.559 83 G HA2 0.009 3.970 3.960 0.001 0.000 0.235 83 G HA3 0.009 3.970 3.960 0.001 0.000 0.235 83 G C -0.293 174.647 174.900 0.066 0.000 1.266 83 G CA -0.304 44.853 45.100 0.094 0.000 0.847 83 G HN 0.351 nan 8.290 nan 0.000 0.583 84 K N 1.930 122.346 120.400 0.027 0.000 2.281 84 K HA 0.274 4.595 4.320 0.001 0.000 0.242 84 K C -1.970 174.628 176.600 -0.003 0.000 0.971 84 K CA -1.766 54.530 56.287 0.015 0.000 0.834 84 K CB 2.572 35.070 32.500 -0.004 0.000 1.181 84 K HN 0.054 nan 8.250 nan 0.000 0.435 85 P HA -0.145 nan 4.420 nan 0.000 0.223 85 P C 0.831 178.099 177.300 -0.054 0.000 1.144 85 P CA 1.240 64.333 63.100 -0.011 0.000 0.783 85 P CB 0.059 31.764 31.700 0.008 0.000 0.771 86 T N -5.396 109.121 114.554 -0.063 0.000 3.113 86 T HA 0.029 4.380 4.350 0.001 0.000 0.256 86 T C 0.609 175.204 174.700 -0.175 0.000 1.131 86 T CA 0.108 62.148 62.100 -0.101 0.000 1.074 86 T CB -0.461 68.364 68.868 -0.073 0.000 0.944 86 T HN -0.019 nan 8.240 nan 0.000 0.516 87 D N 1.258 121.564 120.400 -0.157 0.000 2.312 87 D HA 0.255 4.896 4.640 0.001 0.000 0.248 87 D C 0.042 176.203 176.300 -0.233 0.000 1.086 87 D CA -0.290 53.598 54.000 -0.187 0.000 0.948 87 D CB 0.732 41.458 40.800 -0.122 0.000 1.162 87 D HN 0.274 nan 8.370 nan 0.000 0.446 88 H N 0.147 119.167 119.070 -0.083 0.000 2.488 88 H HA 0.205 4.762 4.556 0.001 0.000 0.347 88 H C 0.234 175.484 175.328 -0.129 0.000 1.174 88 H CA -0.342 55.678 56.048 -0.047 0.000 1.307 88 H CB 0.417 30.181 29.762 0.003 0.000 1.517 88 H HN 0.202 nan 8.280 nan 0.000 0.554 89 F N 2.439 122.378 119.950 -0.018 0.000 2.539 89 F HA 0.042 4.569 4.527 0.001 0.000 0.340 89 F C -1.285 174.457 175.800 -0.097 0.000 1.185 89 F CA -0.862 57.029 58.000 -0.182 0.000 1.333 89 F CB -0.096 38.899 39.000 -0.008 0.000 1.152 89 F HN 0.376 nan 8.300 nan 0.000 0.602 90 P HA 0.072 nan 4.420 nan 0.000 0.274 90 P C -0.788 176.662 177.300 0.249 0.000 1.256 90 P CA -0.208 62.990 63.100 0.162 0.000 0.795 90 P CB 0.519 32.305 31.700 0.143 0.000 1.038 91 H N -1.222 117.861 119.070 0.022 0.000 2.671 91 H HA 0.159 4.716 4.556 0.001 0.000 0.372 91 H C 0.558 175.921 175.328 0.058 0.000 1.227 91 H CA 0.250 56.299 56.048 0.002 0.000 1.426 91 H CB -0.178 29.573 29.762 -0.020 0.000 1.480 91 H HN 0.269 nan 8.280 nan 0.000 0.611 92 S N 0.587 116.389 115.700 0.169 0.000 2.525 92 S HA 0.140 4.611 4.470 0.001 0.000 0.285 92 S C 1.203 175.874 174.600 0.118 0.000 1.283 92 S CA 0.020 58.310 58.200 0.151 0.000 1.072 92 S CB 0.624 63.912 63.200 0.147 0.000 0.867 92 S HN 0.759 nan 8.310 nan 0.000 0.492 93 A N 3.366 126.238 122.820 0.087 0.000 2.014 93 A HA 0.070 4.391 4.320 0.001 0.000 0.218 93 A C 0.778 178.378 177.584 0.026 0.000 1.163 93 A CA 0.698 52.767 52.037 0.053 0.000 0.652 93 A CB -0.131 18.891 19.000 0.036 0.000 0.808 93 A HN 0.591 nan 8.150 nan 0.000 0.449 94 L N 0.820 122.047 121.223 0.006 0.000 2.255 94 L HA 0.283 4.623 4.340 0.001 0.000 0.289 94 L C 0.970 177.854 176.870 0.023 0.000 1.046 94 L CA -0.308 54.526 54.840 -0.010 0.000 0.816 94 L CB 0.287 42.305 42.059 -0.069 0.000 1.197 94 L HN 0.307 nan 8.230 nan 0.000 0.427 95 E N 2.749 122.968 120.200 0.031 0.000 2.172 95 E HA -0.300 4.051 4.350 0.001 0.000 0.213 95 E C 0.726 177.360 176.600 0.057 0.000 1.051 95 E CA 2.112 58.540 56.400 0.046 0.000 0.860 95 E CB -0.145 29.579 29.700 0.040 0.000 0.755 95 E HN 0.881 nan 8.360 nan 0.000 0.462 96 N N 0.191 118.921 118.700 0.051 0.000 2.280 96 N HA 0.092 4.833 4.740 0.001 0.000 0.192 96 N C -0.058 175.508 175.510 0.093 0.000 1.109 96 N CA 0.292 53.383 53.050 0.069 0.000 0.855 96 N CB 0.219 38.743 38.487 0.061 0.000 0.974 96 N HN -0.038 nan 8.380 nan 0.000 0.482 97 A N 2.637 125.516 122.820 0.098 0.000 2.354 97 A HA 0.402 4.723 4.320 0.001 0.000 0.281 97 A C -2.132 175.629 177.584 0.294 0.000 1.174 97 A CA -1.236 50.933 52.037 0.220 0.000 0.828 97 A CB 0.243 19.231 19.000 -0.019 0.000 1.099 97 A HN 0.176 nan 8.150 nan 0.000 0.516 98 P HA 0.110 nan 4.420 nan 0.000 0.274 98 P C -0.540 176.786 177.300 0.043 0.000 1.237 98 P CA -0.224 62.931 63.100 0.091 0.000 0.793 98 P CB 0.642 32.362 31.700 0.033 0.000 0.977 99 D N 0.524 120.930 120.400 0.011 0.000 2.424 99 D HA 0.039 4.679 4.640 0.001 0.000 0.244 99 D C 0.874 177.126 176.300 -0.080 0.000 1.134 99 D CA 0.057 54.040 54.000 -0.028 0.000 0.881 99 D CB 0.184 40.940 40.800 -0.074 0.000 1.191 99 D HN 0.233 nan 8.370 nan 0.000 0.445 100 L N 2.560 123.722 121.223 -0.103 0.000 2.607 100 L HA 0.060 4.401 4.340 0.001 0.000 0.228 100 L C 1.980 178.730 176.870 -0.200 0.000 1.123 100 L CA -0.132 54.612 54.840 -0.160 0.000 0.890 100 L CB -0.044 41.926 42.059 -0.148 0.000 1.103 100 L HN 0.394 nan 8.230 nan 0.000 0.468 101 S N 0.890 116.490 115.700 -0.168 0.000 2.365 101 S HA -0.155 4.316 4.470 0.001 0.000 0.225 101 S C 1.719 176.206 174.600 -0.190 0.000 1.039 101 S CA 1.551 59.643 58.200 -0.180 0.000 1.033 101 S CB -0.074 63.139 63.200 0.022 0.000 0.887 101 S HN 0.402 nan 8.310 nan 0.000 0.447 102 L N -0.387 120.763 121.223 -0.122 0.000 2.731 102 L HA 0.304 4.645 4.340 0.001 0.000 0.240 102 L C 1.860 178.657 176.870 -0.123 0.000 1.120 102 L CA -0.127 54.626 54.840 -0.146 0.000 0.913 102 L CB -0.239 41.734 42.059 -0.142 0.000 1.213 102 L HN 0.183 nan 8.230 nan 0.000 0.515 103 M N 1.515 121.054 119.600 -0.102 0.000 2.147 103 M HA -0.301 4.180 4.480 0.001 0.000 0.253 103 M C 2.193 178.465 176.300 -0.047 0.000 1.075 103 M CA 2.446 57.707 55.300 -0.064 0.000 1.085 103 M CB -0.442 32.120 32.600 -0.064 0.000 1.305 103 M HN 0.245 nan 8.290 nan 0.000 0.409 104 A N -1.408 121.367 122.820 -0.075 0.000 2.272 104 A HA -0.159 4.162 4.320 0.001 0.000 0.213 104 A C 2.016 179.558 177.584 -0.070 0.000 1.183 104 A CA 1.700 53.702 52.037 -0.060 0.000 0.719 104 A CB -0.647 18.282 19.000 -0.118 0.000 0.771 104 A HN 0.663 nan 8.150 nan 0.000 0.484 105 K N -2.186 118.162 120.400 -0.086 0.000 2.511 105 K HA 0.249 4.570 4.320 0.001 0.000 0.206 105 K C 1.491 178.044 176.600 -0.077 0.000 1.333 105 K CA 0.669 56.903 56.287 -0.088 0.000 0.957 105 K CB 0.404 32.832 32.500 -0.120 0.000 1.172 105 K HN 0.294 nan 8.250 nan 0.000 0.547 106 A N 1.969 124.744 122.820 -0.075 0.000 2.261 106 A HA 0.040 4.361 4.320 0.001 0.000 0.208 106 A C 0.244 177.781 177.584 -0.079 0.000 1.223 106 A CA 0.472 52.468 52.037 -0.069 0.000 0.833 106 A CB -0.050 18.916 19.000 -0.058 0.000 0.830 106 A HN -0.003 nan 8.150 nan 0.000 0.483 107 R N -1.054 119.392 120.500 -0.090 0.000 2.673 107 R HA 0.688 5.028 4.340 0.001 0.000 0.281 107 R C -1.064 175.154 176.300 -0.136 0.000 0.991 107 R CA -0.139 55.859 56.100 -0.170 0.000 0.896 107 R CB 1.680 31.831 30.300 -0.249 0.000 1.201 107 R HN 0.173 nan 8.270 nan 0.000 0.457 108 A N 0.143 122.868 122.820 -0.159 0.000 2.350 108 A HA 0.692 5.013 4.320 0.001 0.000 0.324 108 A C 0.620 178.028 177.584 -0.294 0.000 1.118 108 A CA -0.197 51.755 52.037 -0.141 0.000 0.783 108 A CB 1.603 20.584 19.000 -0.033 0.000 1.236 108 A HN 0.759 nan 8.150 nan 0.000 0.457 109 G N 0.172 108.701 108.800 -0.453 0.000 2.833 109 G HA2 0.419 4.380 3.960 0.001 0.000 0.214 109 G HA3 0.419 4.380 3.960 0.001 0.000 0.214 109 G C -0.352 173.952 174.900 -0.993 0.000 1.075 109 G CA 0.076 44.796 45.100 -0.633 0.000 0.799 109 G HN 0.414 nan 8.290 nan 0.000 0.541 110 F N 2.180 121.871 119.950 -0.432 0.000 2.426 110 F HA 0.580 5.107 4.527 0.001 0.000 0.348 110 F C 0.043 175.571 175.800 -0.453 0.000 1.124 110 F CA -1.265 56.545 58.000 -0.316 0.000 1.008 110 F CB 1.357 40.297 39.000 -0.100 0.000 1.139 110 F HN -0.004 nan 8.300 nan 0.000 0.452 111 H N 0.789 119.973 119.070 0.190 0.000 2.797 111 H HA 0.652 5.208 4.556 0.001 0.000 0.372 111 H C 0.632 176.025 175.328 0.108 0.000 1.168 111 H CA -0.474 55.642 56.048 0.113 0.000 1.163 111 H CB 1.660 31.459 29.762 0.062 0.000 1.778 111 H HN 0.772 nan 8.280 nan 0.000 0.551 112 G N 1.682 110.606 108.800 0.205 0.000 2.566 112 G HA2 -0.231 3.730 3.960 0.001 0.000 0.280 112 G HA3 -0.231 3.730 3.960 0.001 0.000 0.280 112 G C -2.444 172.522 174.900 0.110 0.000 1.225 112 G CA -0.443 44.736 45.100 0.131 0.000 0.966 112 G HN 0.587 nan 8.290 nan 0.000 0.560 113 P HA 0.352 nan 4.420 nan 0.000 0.280 113 P C 0.625 177.956 177.300 0.052 0.000 1.244 113 P CA 0.886 64.026 63.100 0.067 0.000 0.784 113 P CB 1.260 32.986 31.700 0.044 0.000 0.913 114 M N 2.093 121.722 119.600 0.048 0.000 2.921 114 M HA -0.217 4.264 4.480 0.001 0.000 0.206 114 M C 0.610 176.932 176.300 0.036 0.000 0.574 114 M CA 1.188 56.508 55.300 0.035 0.000 0.746 114 M CB -2.076 30.540 32.600 0.026 0.000 2.693 114 M HN 0.799 nan 8.290 nan 0.000 0.439 115 G N -0.496 108.334 108.800 0.049 0.000 2.221 115 G HA2 -0.289 3.672 3.960 0.001 0.000 0.265 115 G HA3 -0.289 3.672 3.960 0.001 0.000 0.265 115 G C 0.179 175.106 174.900 0.046 0.000 1.041 115 G CA 0.830 45.958 45.100 0.047 0.000 0.807 115 G HN 0.638 nan 8.290 nan 0.000 0.502 116 T N -0.611 113.974 114.554 0.052 0.000 3.044 116 T HA 0.395 4.745 4.350 0.001 0.000 0.250 116 T C 2.252 176.989 174.700 0.061 0.000 1.081 116 T CA 1.332 63.462 62.100 0.049 0.000 1.040 116 T CB 0.165 69.060 68.868 0.046 0.000 0.962 116 T HN 1.952 nan 8.240 nan 0.000 0.506 117 G N 1.778 110.623 108.800 0.076 0.000 2.168 117 G HA2 -0.301 3.660 3.960 0.001 0.000 0.263 117 G HA3 -0.301 3.660 3.960 0.001 0.000 0.263 117 G C 0.942 175.905 174.900 0.105 0.000 0.977 117 G CA 0.504 45.655 45.100 0.084 0.000 0.659 117 G HN 0.582 nan 8.290 nan 0.000 0.533 118 I N 0.825 121.466 120.570 0.118 0.000 2.493 118 I HA -0.114 4.057 4.170 0.001 0.000 0.254 118 I C 2.722 178.976 176.117 0.228 0.000 1.160 118 I CA 1.512 62.923 61.300 0.185 0.000 1.445 118 I CB -0.366 37.707 38.000 0.122 0.000 1.086 118 I HN 0.355 nan 8.210 nan 0.000 0.433 119 S N 0.790 116.574 115.700 0.140 0.000 2.356 119 S HA -0.234 4.236 4.470 0.001 0.000 0.223 119 S C 2.043 176.707 174.600 0.107 0.000 1.032 119 S CA 1.541 59.809 58.200 0.114 0.000 1.005 119 S CB -0.128 63.150 63.200 0.131 0.000 0.867 119 S HN 0.466 nan 8.310 nan 0.000 0.449 120 Q N 0.000 119.873 119.800 0.121 0.000 2.079 120 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 120 Q C 2.221 178.243 176.000 0.037 0.000 0.974 120 Q CA 1.269 57.126 55.803 0.089 0.000 0.840 120 Q CB -0.400 28.394 28.738 0.092 0.000 0.898 120 Q HN 0.458 nan 8.270 nan 0.000 0.430 121 L N -0.160 121.099 121.223 0.059 0.000 2.137 121 L HA -0.202 4.138 4.340 0.001 0.000 0.213 121 L C 1.368 178.076 176.870 -0.269 0.000 1.085 121 L CA 1.844 56.633 54.840 -0.084 0.000 0.760 121 L CB -0.177 41.862 42.059 -0.033 0.000 0.893 121 L HN 0.128 nan 8.230 nan 0.000 0.434 122 F N -2.238 117.662 119.950 -0.083 0.000 2.720 122 F HA 0.189 4.716 4.527 0.001 0.000 0.301 122 F C 1.951 177.642 175.800 -0.181 0.000 1.103 122 F CA 0.012 57.948 58.000 -0.107 0.000 1.291 122 F CB -0.106 38.838 39.000 -0.094 0.000 1.086 122 F HN 0.075 nan 8.300 nan 0.000 0.592 123 N N -0.469 118.162 118.700 -0.116 0.000 2.181 123 N HA 0.284 5.025 4.740 0.001 0.000 0.207 123 N C 0.906 176.248 175.510 -0.280 0.000 1.182 123 N CA 0.960 53.749 53.050 -0.434 0.000 0.893 123 N CB 1.343 39.142 38.487 -1.147 0.000 1.032 123 N HN 0.280 nan 8.380 nan 0.000 0.513 124 G N 1.461 110.224 108.800 -0.062 0.000 2.685 124 G HA2 -0.200 3.760 3.960 0.001 0.000 0.387 124 G HA3 -0.200 3.760 3.960 0.001 0.000 0.387 124 G C 0.348 175.373 174.900 0.208 0.000 1.324 124 G CA -0.526 44.618 45.100 0.072 0.000 0.878 124 G HN 0.004 nan 8.290 nan 0.000 0.527 125 I N 1.546 122.221 120.570 0.175 0.000 2.876 125 I HA 0.133 4.303 4.170 0.001 0.000 0.264 125 I C 2.580 178.796 176.117 0.165 0.000 1.204 125 I CA 2.219 63.603 61.300 0.140 0.000 1.485 125 I CB -1.292 36.736 38.000 0.046 0.000 1.103 125 I HN 2.232 nan 8.210 nan 0.000 0.446 126 G N 0.952 109.925 108.800 0.287 0.000 2.153 126 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 126 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 126 G C 1.205 176.132 174.900 0.045 0.000 0.994 126 G CA 0.479 45.662 45.100 0.138 0.000 0.698 126 G HN 0.469 nan 8.290 nan 0.000 0.521 127 G N 1.058 109.907 108.800 0.080 0.000 2.421 127 G HA2 0.007 3.968 3.960 0.001 0.000 0.216 127 G HA3 0.007 3.968 3.960 0.001 0.000 0.216 127 G C 0.385 175.378 174.900 0.155 0.000 1.171 127 G CA 1.761 46.916 45.100 0.093 0.000 0.775 127 G HN 0.558 nan 8.290 nan 0.000 0.543 128 P HA -0.023 nan 4.420 nan 0.000 0.217 128 P C 1.168 178.668 177.300 0.333 0.000 1.151 128 P CA 1.286 64.454 63.100 0.113 0.000 0.828 128 P CB 0.105 31.712 31.700 -0.155 0.000 0.788 129 E N -0.774 119.662 120.200 0.394 0.000 2.077 129 E HA -0.200 4.150 4.350 0.001 0.000 0.193 129 E C 2.143 178.878 176.600 0.225 0.000 0.989 129 E CA 1.007 57.621 56.400 0.357 0.000 0.800 129 E CB -1.228 28.606 29.700 0.223 0.000 0.746 129 E HN 0.271 nan 8.360 nan 0.000 0.452 130 Y N 1.072 121.394 120.300 0.036 0.000 2.128 130 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 130 Y C 1.829 177.777 175.900 0.079 0.000 1.154 130 Y CA 1.608 59.712 58.100 0.007 0.000 1.149 130 Y CB -0.232 38.211 38.460 -0.028 0.000 0.976 130 Y HN -0.010 nan 8.280 nan 0.000 0.505 131 I N -0.910 119.679 120.570 0.033 0.000 2.226 131 I HA -0.342 3.829 4.170 0.001 0.000 0.245 131 I C 2.256 178.371 176.117 -0.003 0.000 1.100 131 I CA 1.839 63.121 61.300 -0.029 0.000 1.374 131 I CB -0.726 37.340 38.000 0.111 0.000 1.057 131 I HN 0.317 nan 8.210 nan 0.000 0.413 132 Y N 1.862 122.177 120.300 0.026 0.000 2.097 132 Y HA -0.311 4.239 4.550 0.001 0.000 0.282 132 Y C 2.830 178.703 175.900 -0.046 0.000 1.152 132 Y CA 2.006 60.133 58.100 0.046 0.000 1.136 132 Y CB -0.499 38.035 38.460 0.123 0.000 0.975 132 Y HN 0.029 nan 8.280 nan 0.000 0.498 133 S N -0.438 115.215 115.700 -0.078 0.000 2.374 133 S HA -0.221 4.249 4.470 0.001 0.000 0.227 133 S C 2.094 176.527 174.600 -0.278 0.000 1.037 133 S CA 1.580 59.659 58.200 -0.202 0.000 1.024 133 S CB -0.776 62.346 63.200 -0.129 0.000 0.861 133 S HN 0.364 nan 8.310 nan 0.000 0.456 134 V N 1.865 121.571 119.914 -0.346 0.000 2.358 134 V HA -0.105 4.016 4.120 0.001 0.000 0.246 134 V C 2.131 178.209 176.094 -0.026 0.000 1.047 134 V CA 1.378 63.514 62.300 -0.273 0.000 1.035 134 V CB -0.691 30.916 31.823 -0.360 0.000 0.658 134 V HN 0.422 nan 8.190 nan 0.000 0.452 135 L N -0.469 120.716 121.223 -0.064 0.000 2.083 135 L HA -0.151 4.190 4.340 0.001 0.000 0.209 135 L C 2.505 179.354 176.870 -0.035 0.000 1.083 135 L CA 1.765 56.594 54.840 -0.018 0.000 0.752 135 L CB -0.751 41.263 42.059 -0.076 0.000 0.899 135 L HN 0.303 nan 8.230 nan 0.000 0.433 136 T N -0.818 113.604 114.554 -0.220 0.000 3.067 136 T HA 0.013 4.364 4.350 0.001 0.000 0.261 136 T C 1.409 176.060 174.700 -0.081 0.000 1.110 136 T CA 0.861 62.810 62.100 -0.251 0.000 1.113 136 T CB -0.027 68.457 68.868 -0.640 0.000 0.917 136 T HN 0.471 nan 8.240 nan 0.000 0.499 137 G N 0.309 109.068 108.800 -0.067 0.000 3.379 137 G HA2 0.262 4.223 3.960 0.001 0.000 0.253 137 G HA3 0.262 4.223 3.960 0.001 0.000 0.253 137 G C -0.261 174.521 174.900 -0.197 0.000 1.262 137 G CA -0.358 44.667 45.100 -0.126 0.000 0.959 137 G HN 0.334 nan 8.290 nan 0.000 0.524 138 F N 2.504 122.387 119.950 -0.112 0.000 2.313 138 F HA 0.352 4.879 4.527 0.001 0.000 0.369 138 F C -1.572 174.226 175.800 -0.003 0.000 1.109 138 F CA -2.628 55.331 58.000 -0.069 0.000 1.132 138 F CB 1.708 40.667 39.000 -0.067 0.000 1.291 138 F HN 0.011 nan 8.300 nan 0.000 0.496 139 P HA 0.264 nan 4.420 nan 0.000 0.284 139 P C 0.108 177.509 177.300 0.168 0.000 1.258 139 P CA -0.394 62.793 63.100 0.145 0.000 0.824 139 P CB 1.688 33.477 31.700 0.147 0.000 1.038 140 E N 0.365 120.644 120.200 0.131 0.000 2.051 140 E HA -0.147 4.204 4.350 0.001 0.000 0.192 140 E C 0.391 177.066 176.600 0.125 0.000 0.991 140 E CA 1.177 57.651 56.400 0.123 0.000 0.799 140 E CB 0.123 29.876 29.700 0.088 0.000 0.748 140 E HN 0.645 nan 8.360 nan 0.000 0.449 141 E N 1.428 121.691 120.200 0.105 0.000 2.166 141 E HA 0.346 4.697 4.350 0.001 0.000 0.275 141 E C -2.598 174.053 176.600 0.085 0.000 0.941 141 E CA -2.489 53.964 56.400 0.088 0.000 0.784 141 E CB 1.296 31.030 29.700 0.057 0.000 1.115 141 E HN -0.202 nan 8.360 nan 0.000 0.399 142 P HA 0.107 nan 4.420 nan 0.000 0.270 142 P C -2.339 174.909 177.300 -0.088 0.000 1.223 142 P CA -0.953 62.158 63.100 0.018 0.000 0.785 142 P CB -0.085 31.703 31.700 0.147 0.000 0.923 143 P HA 0.008 nan 4.420 nan 0.000 0.272 143 P C 0.440 177.703 177.300 -0.062 0.000 1.223 143 P CA -0.101 62.890 63.100 -0.181 0.000 0.784 143 P CB 0.829 32.342 31.700 -0.312 0.000 0.923 144 K N 1.795 122.178 120.400 -0.028 0.000 2.000 144 K HA -0.192 4.129 4.320 0.001 0.000 0.218 144 K C 2.074 178.686 176.600 0.020 0.000 1.053 144 K CA 2.243 58.529 56.287 -0.002 0.000 0.946 144 K CB -1.973 30.530 32.500 0.005 0.000 0.723 144 K HN 0.726 nan 8.250 nan 0.000 0.446 145 c N 0.350 118.972 118.600 0.037 0.000 2.396 145 c HA -0.059 4.512 4.570 0.001 0.000 0.279 145 c C 2.653 176.832 174.090 0.147 0.000 1.229 145 c CA 0.892 57.268 56.329 0.079 0.000 1.801 145 c CB -1.421 41.127 42.510 0.065 0.000 2.050 145 c HN 0.454 nan 8.230 nan 0.000 0.491 146 A N 0.010 122.894 122.820 0.106 0.000 2.169 146 A HA 0.151 4.472 4.320 0.001 0.000 0.210 146 A C 1.949 179.436 177.584 -0.163 0.000 1.168 146 A CA 0.701 52.790 52.037 0.088 0.000 0.813 146 A CB -0.601 18.441 19.000 0.069 0.000 0.861 146 A HN 0.629 nan 8.150 nan 0.000 0.481 147 E N -0.494 119.636 120.200 -0.117 0.000 2.370 147 E HA -0.304 4.047 4.350 0.001 0.000 0.232 147 E C 1.574 177.988 176.600 -0.310 0.000 1.117 147 E CA 1.612 57.916 56.400 -0.159 0.000 0.963 147 E CB -0.276 29.368 29.700 -0.094 0.000 0.810 147 E HN 0.618 nan 8.360 nan 0.000 0.464 148 G N -1.732 106.646 108.800 -0.704 0.000 3.159 148 G HA2 -0.030 3.931 3.960 0.001 0.000 0.232 148 G HA3 -0.030 3.931 3.960 0.001 0.000 0.232 148 G C 0.305 174.794 174.900 -0.685 0.000 1.116 148 G CA -0.187 44.516 45.100 -0.662 0.000 0.767 148 G HN 0.267 nan 8.290 nan 0.000 0.547 149 H N 0.411 119.415 119.070 -0.110 0.000 2.505 149 H HA 0.294 4.850 4.556 0.001 0.000 0.260 149 H C -0.480 174.672 175.328 -0.293 0.000 1.168 149 H CA -0.544 55.402 56.048 -0.170 0.000 0.945 149 H CB 0.308 29.972 29.762 -0.163 0.000 1.800 149 H HN 0.312 nan 8.280 nan 0.000 0.586 150 E N 2.982 123.026 120.200 -0.259 0.000 2.257 150 E HA 0.165 4.516 4.350 0.001 0.000 0.278 150 E C -2.175 174.226 176.600 -0.331 0.000 1.049 150 E CA -1.781 54.383 56.400 -0.394 0.000 0.876 150 E CB 0.776 30.395 29.700 -0.135 0.000 1.035 150 E HN 0.198 nan 8.360 nan 0.000 0.419 151 P HA -0.126 nan 4.420 nan 0.000 0.264 151 P C -0.557 176.716 177.300 -0.045 0.000 1.183 151 P CA 0.184 63.119 63.100 -0.275 0.000 0.763 151 P CB 0.413 31.847 31.700 -0.442 0.000 0.807 152 D N 2.464 122.876 120.400 0.020 0.000 2.383 152 D HA 0.177 4.818 4.640 0.001 0.000 0.252 152 D C 1.276 177.700 176.300 0.206 0.000 1.166 152 D CA 1.094 55.136 54.000 0.070 0.000 0.879 152 D CB 0.201 41.029 40.800 0.047 0.000 1.164 152 D HN 0.668 nan 8.370 nan 0.000 0.462 153 G N 2.794 111.635 108.800 0.069 0.000 2.175 153 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 153 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 153 G C 0.028 174.841 174.900 -0.146 0.000 0.982 153 G CA 0.154 45.258 45.100 0.007 0.000 0.641 153 G HN 0.454 nan 8.290 nan 0.000 0.527 154 F N -0.670 119.203 119.950 -0.129 0.000 2.572 154 F HA 0.872 5.399 4.527 0.001 0.000 0.342 154 F C 0.093 175.823 175.800 -0.116 0.000 1.064 154 F CA -1.433 56.636 58.000 0.114 0.000 1.008 154 F CB 1.307 40.499 39.000 0.319 0.000 1.303 154 F HN -0.001 nan 8.300 nan 0.000 0.492 155 Y N -0.585 120.082 120.300 0.610 0.000 2.470 155 Y HA 0.319 4.870 4.550 0.001 0.000 0.341 155 Y C -1.002 174.886 175.900 -0.020 0.000 1.021 155 Y CA -1.464 56.886 58.100 0.416 0.000 1.025 155 Y CB 0.853 39.524 38.460 0.350 0.000 1.266 155 Y HN 0.435 nan 8.280 nan 0.000 0.448 156 Y N 3.728 123.859 120.300 -0.283 0.000 2.425 156 Y HA 0.286 4.836 4.550 0.001 0.000 0.331 156 Y C -0.282 175.240 175.900 -0.629 0.000 1.157 156 Y CA -0.061 57.446 58.100 -0.988 0.000 1.372 156 Y CB 0.516 38.475 38.460 -0.835 0.000 1.253 156 Y HN 0.686 nan 8.280 nan 0.000 0.536 157 N N 5.484 123.261 118.700 -1.539 0.000 2.371 157 N HA 0.217 4.957 4.740 0.001 0.000 0.291 157 N C 0.136 174.965 175.510 -1.135 0.000 1.053 157 N CA -0.508 51.809 53.050 -1.222 0.000 0.870 157 N CB 1.359 39.262 38.487 -0.973 0.000 1.503 157 N HN 0.841 nan 8.380 nan 0.000 0.485 158 R N 1.741 121.788 120.500 -0.755 0.000 2.120 158 R HA -0.035 4.306 4.340 0.001 0.000 0.234 158 R C 1.630 177.819 176.300 -0.185 0.000 1.123 158 R CA 1.875 57.753 56.100 -0.371 0.000 0.975 158 R CB 0.062 30.286 30.300 -0.126 0.000 0.866 158 R HN 0.551 nan 8.270 nan 0.000 0.446 159 A N 0.642 123.353 122.820 -0.182 0.000 1.997 159 A HA 0.038 4.359 4.320 0.001 0.000 0.212 159 A C 0.500 178.147 177.584 0.105 0.000 1.178 159 A CA -0.289 51.722 52.037 -0.043 0.000 0.698 159 A CB -0.035 18.880 19.000 -0.142 0.000 0.842 159 A HN 0.205 nan 8.150 nan 0.000 0.458 160 F N 1.526 121.386 119.950 -0.151 0.000 2.557 160 F HA 0.192 4.720 4.527 0.001 0.000 0.384 160 F C 0.996 176.796 175.800 0.000 0.000 1.057 160 F CA -0.267 57.718 58.000 -0.025 0.000 1.169 160 F CB 0.744 39.674 39.000 -0.117 0.000 1.070 160 F HN 0.185 nan 8.300 nan 0.000 0.554 161 Q N 3.679 123.293 119.800 -0.309 0.000 2.281 161 Q HA 0.115 4.455 4.340 0.001 0.000 0.215 161 Q C 0.455 176.155 176.000 -0.500 0.000 0.867 161 Q CA 0.346 55.957 55.803 -0.320 0.000 0.940 161 Q CB 0.133 28.792 28.738 -0.133 0.000 1.111 161 Q HN 0.635 nan 8.270 nan 0.000 0.513 162 N N 0.624 118.739 118.700 -0.976 0.000 2.235 162 N HA 0.120 4.861 4.740 0.001 0.000 0.209 162 N C 0.490 175.687 175.510 -0.522 0.000 1.122 162 N CA 0.195 52.876 53.050 -0.615 0.000 0.845 162 N CB 0.962 39.251 38.487 -0.330 0.000 1.004 162 N HN 0.083 nan 8.380 nan 0.000 0.499 163 G N 0.216 108.626 108.800 -0.650 0.000 2.547 163 G HA2 0.368 4.328 3.960 0.001 0.000 0.291 163 G HA3 0.368 4.328 3.960 0.001 0.000 0.291 163 G C 0.110 175.075 174.900 0.107 0.000 1.211 163 G CA -0.344 44.788 45.100 0.053 0.000 0.950 163 G HN 0.169 nan 8.290 nan 0.000 0.504 164 S N -1.722 114.085 115.700 0.178 0.000 2.617 164 S HA 0.641 5.112 4.470 0.001 0.000 0.269 164 S C -0.435 174.299 174.600 0.222 0.000 1.292 164 S CA -0.614 57.636 58.200 0.083 0.000 1.010 164 S CB 1.777 64.923 63.200 -0.090 0.000 0.944 164 S HN 0.563 nan 8.310 nan 0.000 0.536 165 V N 2.405 122.398 119.914 0.131 0.000 2.841 165 V HA 0.470 4.590 4.120 0.001 0.000 0.310 165 V C -2.471 173.599 176.094 -0.040 0.000 1.090 165 V CA -1.942 60.475 62.300 0.195 0.000 0.930 165 V CB 1.792 33.777 31.823 0.269 0.000 1.014 165 V HN 0.825 nan 8.190 nan 0.000 0.425 166 P HA 0.134 nan 4.420 nan 0.000 0.267 166 P C 0.086 177.325 177.300 -0.103 0.000 1.200 166 P CA -0.066 62.918 63.100 -0.192 0.000 0.772 166 P CB 0.464 32.024 31.700 -0.234 0.000 0.855 167 D N -0.186 120.142 120.400 -0.120 0.000 2.158 167 D HA -0.229 4.412 4.640 0.001 0.000 0.197 167 D C 1.511 177.747 176.300 -0.107 0.000 0.995 167 D CA 1.834 55.772 54.000 -0.102 0.000 0.846 167 D CB -1.019 39.711 40.800 -0.117 0.000 0.941 167 D HN 0.449 nan 8.370 nan 0.000 0.456 168 T N -2.316 112.137 114.554 -0.169 0.000 3.098 168 T HA -0.073 4.278 4.350 0.001 0.000 0.266 168 T C 1.344 176.018 174.700 -0.044 0.000 1.145 168 T CA 0.466 62.463 62.100 -0.172 0.000 1.092 168 T CB -0.639 67.982 68.868 -0.412 0.000 0.908 168 T HN 0.299 nan 8.240 nan 0.000 0.526 169 c N 1.120 119.715 118.600 -0.007 0.000 2.994 169 c HA 0.470 5.040 4.570 0.001 0.000 0.284 169 c C 0.603 174.719 174.090 0.042 0.000 1.404 169 c CA -0.938 55.419 56.329 0.048 0.000 1.775 169 c CB -1.052 41.531 42.510 0.122 0.000 2.458 169 c HN 0.461 nan 8.230 nan 0.000 0.593 170 K N 2.083 122.488 120.400 0.010 0.000 2.206 170 K HA 0.354 4.675 4.320 0.001 0.000 0.264 170 K C -0.226 176.374 176.600 -0.000 0.000 0.967 170 K CA -0.198 56.094 56.287 0.007 0.000 0.844 170 K CB 1.308 33.803 32.500 -0.007 0.000 1.099 170 K HN 0.380 nan 8.250 nan 0.000 0.441 171 D N 1.467 121.870 120.400 0.005 0.000 2.346 171 D HA 0.016 4.657 4.640 0.001 0.000 0.249 171 D C 1.073 177.369 176.300 -0.006 0.000 1.308 171 D CA -0.176 53.825 54.000 0.001 0.000 0.987 171 D CB 0.350 41.153 40.800 0.004 0.000 1.114 171 D HN 0.386 nan 8.370 nan 0.000 0.529 172 A N -0.319 122.497 122.820 -0.006 0.000 1.986 172 A HA -0.239 4.081 4.320 0.001 0.000 0.220 172 A C 1.766 179.344 177.584 -0.009 0.000 1.171 172 A CA 1.475 53.507 52.037 -0.009 0.000 0.640 172 A CB -0.741 18.254 19.000 -0.007 0.000 0.811 172 A HN 0.588 nan 8.150 nan 0.000 0.451 173 N N -1.471 117.225 118.700 -0.007 0.000 2.280 173 N HA 0.176 4.916 4.740 0.001 0.000 0.192 173 N C 1.106 176.612 175.510 -0.008 0.000 1.109 173 N CA 0.997 54.043 53.050 -0.007 0.000 0.855 173 N CB 0.678 39.161 38.487 -0.005 0.000 0.974 173 N HN 0.639 nan 8.380 nan 0.000 0.482 174 G N 0.034 108.829 108.800 -0.008 0.000 2.175 174 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 174 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 174 G C 0.130 175.029 174.900 -0.002 0.000 0.982 174 G CA 0.095 45.190 45.100 -0.008 0.000 0.641 174 G HN 0.171 nan 8.290 nan 0.000 0.527 175 V N 3.229 123.143 119.914 0.001 0.000 2.775 175 V HA 0.449 4.569 4.120 0.001 0.000 0.299 175 V C 1.205 177.310 176.094 0.018 0.000 1.062 175 V CA -0.399 61.904 62.300 0.006 0.000 1.063 175 V CB 1.601 33.426 31.823 0.004 0.000 0.994 175 V HN 0.599 nan 8.190 nan 0.000 0.483 176 K N 2.831 123.248 120.400 0.028 0.000 2.485 176 K HA 0.028 4.349 4.320 0.001 0.000 0.277 176 K C 0.435 177.067 176.600 0.053 0.000 0.990 176 K CA 0.634 56.953 56.287 0.054 0.000 0.994 176 K CB 0.760 33.298 32.500 0.064 0.000 0.906 176 K HN 0.696 nan 8.250 nan 0.000 0.488 177 T N 1.444 116.039 114.554 0.068 0.000 3.034 177 T HA 0.013 4.364 4.350 0.001 0.000 0.248 177 T C -0.070 174.671 174.700 0.069 0.000 1.040 177 T CA 0.918 63.051 62.100 0.056 0.000 1.107 177 T CB -0.071 68.826 68.868 0.048 0.000 0.932 177 T HN 0.877 nan 8.240 nan 0.000 0.474 178 T N 0.385 115.003 114.554 0.106 0.000 2.898 178 T HA 0.580 4.931 4.350 0.001 0.000 0.301 178 T C 1.531 176.317 174.700 0.143 0.000 1.049 178 T CA -0.037 62.140 62.100 0.129 0.000 1.095 178 T CB 1.354 70.338 68.868 0.193 0.000 0.976 178 T HN 0.072 nan 8.240 nan 0.000 0.539 179 A N 2.233 125.152 122.820 0.164 0.000 1.930 179 A HA 0.372 4.693 4.320 0.001 0.000 0.217 179 A C 1.550 179.192 177.584 0.096 0.000 1.175 179 A CA 1.168 53.276 52.037 0.120 0.000 0.627 179 A CB -1.079 17.989 19.000 0.114 0.000 0.815 179 A HN 1.071 nan 8.150 nan 0.000 0.443 180 G N -1.687 107.182 108.800 0.115 0.000 3.099 180 G HA2 0.539 4.499 3.960 0.001 0.000 0.151 180 G HA3 0.539 4.499 3.960 0.001 0.000 0.151 180 G C -0.037 174.847 174.900 -0.026 0.000 1.265 180 G CA 0.627 45.665 45.100 -0.103 0.000 0.981 180 G HN 1.319 nan 8.290 nan 0.000 0.601 181 S N -2.739 112.822 115.700 -0.233 0.000 2.694 181 S HA 0.407 4.877 4.470 0.001 0.000 0.273 181 S C -1.929 172.604 174.600 -0.113 0.000 1.180 181 S CA -0.827 57.382 58.200 0.014 0.000 0.864 181 S CB 0.629 63.885 63.200 0.092 0.000 1.198 181 S HN 0.568 nan 8.310 nan 0.000 0.499 182 W N 1.070 122.552 121.300 0.304 0.000 2.331 182 W HA 0.576 5.237 4.660 0.001 0.000 0.306 182 W C -0.347 176.559 176.519 0.646 0.000 1.162 182 W CA -0.634 56.956 57.345 0.408 0.000 1.232 182 W CB 1.156 30.811 29.460 0.325 0.000 1.235 182 W HN 0.559 nan 8.180 nan 0.000 0.479 183 I N 2.431 123.351 120.570 0.584 0.000 2.460 183 I HA 0.245 4.416 4.170 0.001 0.000 0.298 183 I C 1.079 177.357 176.117 0.268 0.000 0.989 183 I CA -0.066 61.404 61.300 0.283 0.000 1.173 183 I CB 2.080 39.884 38.000 -0.327 0.000 1.338 183 I HN 0.507 nan 8.210 nan 0.000 0.456 184 A N 7.124 129.952 122.820 0.012 0.000 2.235 184 A HA 0.055 4.376 4.320 0.001 0.000 0.208 184 A C 0.866 178.410 177.584 -0.066 0.000 1.172 184 A CA 0.289 52.161 52.037 -0.276 0.000 0.786 184 A CB -0.340 18.465 19.000 -0.326 0.000 0.804 184 A HN 0.709 nan 8.150 nan 0.000 0.479 185 M N 2.301 121.889 119.600 -0.021 0.000 2.063 185 M HA 0.324 4.805 4.480 0.001 0.000 0.348 185 M C -2.655 173.484 176.300 -0.268 0.000 1.180 185 M CA -2.536 52.709 55.300 -0.092 0.000 1.059 185 M CB 1.425 34.013 32.600 -0.020 0.000 1.544 185 M HN -0.083 nan 8.290 nan 0.000 0.447 186 P HA 0.242 nan 4.420 nan 0.000 0.271 186 P C -2.735 174.052 177.300 -0.856 0.000 1.218 186 P CA -1.127 61.232 63.100 -1.236 0.000 0.780 186 P CB -0.637 30.492 31.700 -0.951 0.000 0.901 187 P HA -0.003 nan 4.420 nan 0.000 0.258 187 P C -1.608 175.273 177.300 -0.697 0.000 1.172 187 P CA -0.319 61.992 63.100 -1.314 0.000 0.762 187 P CB -0.502 30.751 31.700 -0.745 0.000 0.764 188 P HA 0.142 nan 4.420 nan 0.000 0.281 188 P C -0.246 176.917 177.300 -0.228 0.000 1.291 188 P CA 0.479 63.380 63.100 -0.332 0.000 0.906 188 P CB 0.937 32.482 31.700 -0.259 0.000 1.388 189 L N 1.267 122.349 121.223 -0.236 0.000 2.272 189 L HA 0.497 4.838 4.340 0.001 0.000 0.289 189 L C 0.005 176.808 176.870 -0.112 0.000 1.032 189 L CA -0.364 54.395 54.840 -0.135 0.000 0.810 189 L CB 1.188 43.191 42.059 -0.094 0.000 1.205 189 L HN -0.154 nan 8.230 nan 0.000 0.422 190 M N 2.214 121.766 119.600 -0.081 0.000 2.327 190 M HA 0.317 4.797 4.480 0.001 0.000 0.298 190 M C -0.952 175.323 176.300 -0.042 0.000 1.065 190 M CA -0.932 54.333 55.300 -0.058 0.000 0.916 190 M CB 2.259 34.822 32.600 -0.062 0.000 1.630 190 M HN 0.338 nan 8.290 nan 0.000 0.442 191 D N 3.088 123.475 120.400 -0.022 0.000 2.752 191 D HA -0.079 4.561 4.640 0.001 0.000 0.225 191 D C -0.176 176.101 176.300 -0.040 0.000 1.104 191 D CA 1.672 55.661 54.000 -0.017 0.000 0.832 191 D CB 0.142 40.938 40.800 -0.006 0.000 1.161 191 D HN 0.610 nan 8.370 nan 0.000 0.505 192 D N 1.236 121.602 120.400 -0.057 0.000 2.689 192 D HA -0.212 4.428 4.640 0.001 0.000 0.237 192 D C 0.812 177.053 176.300 -0.098 0.000 1.148 192 D CA 0.108 54.053 54.000 -0.092 0.000 0.656 192 D CB -0.579 40.182 40.800 -0.066 0.000 1.050 192 D HN 0.286 nan 8.370 nan 0.000 0.426 193 L N -0.718 120.443 121.223 -0.103 0.000 2.492 193 L HA 0.154 4.495 4.340 0.001 0.000 0.223 193 L C 0.213 177.013 176.870 -0.117 0.000 1.132 193 L CA 0.858 55.641 54.840 -0.094 0.000 0.850 193 L CB 0.762 42.770 42.059 -0.085 0.000 0.966 193 L HN 0.042 nan 8.230 nan 0.000 0.454 194 V N 0.364 120.171 119.914 -0.179 0.000 2.709 194 V HA 0.436 4.557 4.120 0.001 0.000 0.308 194 V C -0.902 174.992 176.094 -0.334 0.000 1.062 194 V CA -0.809 61.350 62.300 -0.234 0.000 0.901 194 V CB 2.295 33.954 31.823 -0.273 0.000 1.003 194 V HN 0.022 nan 8.190 nan 0.000 0.425 195 E N 3.843 123.914 120.200 -0.216 0.000 2.092 195 E HA 0.357 4.708 4.350 0.001 0.000 0.271 195 E C -1.474 175.103 176.600 -0.039 0.000 0.919 195 E CA -0.469 55.843 56.400 -0.146 0.000 0.760 195 E CB 1.442 31.108 29.700 -0.056 0.000 1.106 195 E HN 0.475 nan 8.360 nan 0.000 0.408 196 Y N 1.027 121.357 120.300 0.050 0.000 2.335 196 Y HA 0.175 4.726 4.550 0.001 0.000 0.331 196 Y C 1.495 177.428 175.900 0.054 0.000 1.094 196 Y CA -0.563 57.573 58.100 0.060 0.000 1.253 196 Y CB 0.895 39.418 38.460 0.104 0.000 1.203 196 Y HN 0.607 nan 8.280 nan 0.000 0.508 197 A N 2.693 125.646 122.820 0.222 0.000 1.852 197 A HA -0.248 4.073 4.320 0.001 0.000 0.217 197 A C 1.791 179.448 177.584 0.121 0.000 1.215 197 A CA 2.026 54.140 52.037 0.129 0.000 0.641 197 A CB -0.897 18.160 19.000 0.095 0.000 0.838 197 A HN 0.861 nan 8.150 nan 0.000 0.450 198 D N -0.577 119.894 120.400 0.117 0.000 2.400 198 D HA 0.110 4.750 4.640 0.001 0.000 0.242 198 D C 1.097 177.472 176.300 0.125 0.000 1.077 198 D CA 1.132 55.190 54.000 0.096 0.000 0.943 198 D CB -1.190 39.648 40.800 0.064 0.000 0.882 198 D HN 1.102 nan 8.370 nan 0.000 0.529 199 G N 0.573 109.468 108.800 0.159 0.000 2.168 199 G HA2 -0.362 3.599 3.960 0.001 0.000 0.257 199 G HA3 -0.362 3.599 3.960 0.001 0.000 0.257 199 G C 0.148 175.158 174.900 0.184 0.000 0.997 199 G CA 0.538 45.725 45.100 0.144 0.000 0.708 199 G HN 0.743 nan 8.290 nan 0.000 0.520 200 H N 1.747 120.926 119.070 0.182 0.000 2.871 200 H HA 0.360 4.916 4.556 0.001 0.000 0.355 200 H C 1.002 176.495 175.328 0.275 0.000 1.092 200 H CA 0.680 56.846 56.048 0.197 0.000 1.420 200 H CB 0.644 30.494 29.762 0.146 0.000 1.400 200 H HN 0.432 nan 8.280 nan 0.000 0.604 201 D N 2.591 122.956 120.400 -0.059 0.000 2.424 201 D HA 0.071 4.712 4.640 0.001 0.000 0.244 201 D C -0.410 176.025 176.300 0.225 0.000 1.134 201 D CA -0.102 53.924 54.000 0.043 0.000 0.881 201 D CB 0.961 41.723 40.800 -0.063 0.000 1.191 201 D HN 0.575 nan 8.370 nan 0.000 0.445 202 A N 2.769 125.643 122.820 0.089 0.000 3.159 202 A HA 0.302 4.623 4.320 0.001 0.000 0.301 202 A C 0.591 178.197 177.584 0.036 0.000 1.271 202 A CA -0.666 51.373 52.037 0.004 0.000 0.998 202 A CB -0.649 18.196 19.000 -0.258 0.000 1.101 202 A HN 0.593 nan 8.150 nan 0.000 0.610 203 S N -0.814 114.947 115.700 0.101 0.000 2.580 203 S HA 0.299 4.770 4.470 0.001 0.000 0.274 203 S C 1.266 175.948 174.600 0.137 0.000 1.329 203 S CA -0.183 58.072 58.200 0.092 0.000 1.036 203 S CB 1.251 64.503 63.200 0.087 0.000 0.919 203 S HN 0.335 nan 8.310 nan 0.000 0.515 204 V N 2.483 122.454 119.914 0.094 0.000 2.363 204 V HA -0.274 3.847 4.120 0.001 0.000 0.254 204 V C 2.633 178.816 176.094 0.148 0.000 1.074 204 V CA 2.520 64.868 62.300 0.080 0.000 1.069 204 V CB -1.455 30.387 31.823 0.032 0.000 0.659 204 V HN 1.098 nan 8.190 nan 0.000 0.455 205 H N 0.803 119.929 119.070 0.093 0.000 2.293 205 H HA -0.157 4.399 4.556 0.001 0.000 0.300 205 H C 2.238 177.722 175.328 0.260 0.000 1.082 205 H CA 2.366 58.519 56.048 0.175 0.000 1.308 205 H CB -0.233 29.624 29.762 0.158 0.000 1.375 205 H HN 0.379 nan 8.280 nan 0.000 0.495 206 A N 1.308 124.478 122.820 0.582 0.000 1.858 206 A HA -0.151 4.170 4.320 0.001 0.000 0.216 206 A C 2.911 180.729 177.584 0.389 0.000 1.190 206 A CA 1.899 54.245 52.037 0.515 0.000 0.617 206 A CB -0.809 18.471 19.000 0.467 0.000 0.827 206 A HN 0.492 nan 8.150 nan 0.000 0.443 207 M N -0.383 119.420 119.600 0.339 0.000 2.080 207 M HA -0.196 4.284 4.480 0.001 0.000 0.260 207 M C 2.515 178.973 176.300 0.264 0.000 1.068 207 M CA 1.633 57.117 55.300 0.306 0.000 1.109 207 M CB -0.488 32.226 32.600 0.190 0.000 1.342 207 M HN 0.481 nan 8.290 nan 0.000 0.405 208 A N -0.237 122.716 122.820 0.221 0.000 1.940 208 A HA -0.221 4.099 4.320 0.001 0.000 0.219 208 A C 2.022 179.854 177.584 0.413 0.000 1.176 208 A CA 1.999 54.173 52.037 0.228 0.000 0.631 208 A CB -0.775 18.250 19.000 0.042 0.000 0.814 208 A HN 0.593 nan 8.150 nan 0.000 0.446 209 E N -0.458 119.984 120.200 0.403 0.000 2.107 209 E HA -0.183 4.167 4.350 0.001 0.000 0.191 209 E C 1.096 177.957 176.600 0.436 0.000 0.982 209 E CA 1.115 57.735 56.400 0.365 0.000 0.809 209 E CB -0.041 29.702 29.700 0.072 0.000 0.756 209 E HN 0.561 nan 8.360 nan 0.000 0.459 210 D N 0.246 120.845 120.400 0.332 0.000 2.091 210 D HA -0.136 4.504 4.640 0.001 0.000 0.199 210 D C 1.952 178.435 176.300 0.305 0.000 0.980 210 D CA 0.725 54.889 54.000 0.274 0.000 0.831 210 D CB -0.409 40.491 40.800 0.166 0.000 0.987 210 D HN 0.088 nan 8.370 nan 0.000 0.460 211 V N 0.606 120.703 119.914 0.306 0.000 2.720 211 V HA -0.184 3.936 4.120 0.001 0.000 0.256 211 V C 2.130 178.427 176.094 0.338 0.000 1.082 211 V CA 1.662 64.165 62.300 0.338 0.000 1.101 211 V CB -0.188 31.811 31.823 0.294 0.000 0.693 211 V HN 0.062 nan 8.190 nan 0.000 0.479 212 S N -0.063 115.832 115.700 0.325 0.000 2.387 212 S HA -0.011 4.460 4.470 0.001 0.000 0.226 212 S C 2.121 176.795 174.600 0.124 0.000 1.026 212 S CA 1.223 59.571 58.200 0.247 0.000 0.972 212 S CB -0.282 63.163 63.200 0.408 0.000 0.814 212 S HN 0.784 nan 8.310 nan 0.000 0.477 213 A N 0.904 123.876 122.820 0.253 0.000 1.898 213 A HA -0.035 4.285 4.320 0.001 0.000 0.216 213 A C 1.865 179.588 177.584 0.232 0.000 1.181 213 A CA 1.232 53.464 52.037 0.324 0.000 0.620 213 A CB -0.812 18.507 19.000 0.531 0.000 0.819 213 A HN 0.502 nan 8.150 nan 0.000 0.442 214 F N 0.794 120.799 119.950 0.092 0.000 2.095 214 F HA -0.140 4.387 4.527 0.001 0.000 0.298 214 F C 1.821 177.636 175.800 0.026 0.000 1.104 214 F CA 1.670 59.693 58.000 0.039 0.000 1.232 214 F CB -0.396 38.632 39.000 0.046 0.000 0.987 214 F HN 0.133 nan 8.300 nan 0.000 0.475 215 L N -0.539 120.587 121.223 -0.162 0.000 2.201 215 L HA -0.202 4.139 4.340 0.001 0.000 0.212 215 L C 2.394 179.074 176.870 -0.318 0.000 1.105 215 L CA 1.088 55.726 54.840 -0.337 0.000 0.775 215 L CB -0.603 41.379 42.059 -0.129 0.000 0.913 215 L HN 0.305 nan 8.230 nan 0.000 0.440 216 M N -0.511 118.951 119.600 -0.231 0.000 2.132 216 M HA -0.233 4.248 4.480 0.001 0.000 0.263 216 M C 1.989 178.141 176.300 -0.246 0.000 1.065 216 M CA 1.811 56.942 55.300 -0.283 0.000 1.122 216 M CB -0.649 31.630 32.600 -0.536 0.000 1.365 216 M HN 0.322 nan 8.290 nan 0.000 0.411 217 W N 0.694 121.697 121.300 -0.495 0.000 2.381 217 W HA -0.022 4.638 4.660 0.001 0.000 0.301 217 W C 2.041 178.226 176.519 -0.555 0.000 1.205 217 W CA 2.447 59.332 57.345 -0.766 0.000 1.285 217 W CB -0.677 28.022 29.460 -1.270 0.000 1.133 217 W HN 0.303 nan 8.180 nan 0.000 0.521 218 A N 0.676 122.968 122.820 -0.880 0.000 1.978 218 A HA -0.031 4.289 4.320 0.001 0.000 0.220 218 A C 2.075 179.198 177.584 -0.769 0.000 1.170 218 A CA 2.437 53.835 52.037 -1.065 0.000 0.636 218 A CB -1.320 17.120 19.000 -0.934 0.000 0.810 218 A HN 0.439 nan 8.150 nan 0.000 0.448 219 A N -1.522 120.962 122.820 -0.560 0.000 1.943 219 A HA 0.123 4.444 4.320 0.001 0.000 0.213 219 A C 1.227 178.589 177.584 -0.371 0.000 1.181 219 A CA 0.817 52.616 52.037 -0.397 0.000 0.653 219 A CB 0.087 18.913 19.000 -0.291 0.000 0.833 219 A HN 0.253 nan 8.150 nan 0.000 0.451 220 E N -0.193 119.786 120.200 -0.367 0.000 3.588 220 E HA 0.163 4.513 4.350 0.001 0.000 0.213 220 E C -2.024 174.402 176.600 -0.290 0.000 1.168 220 E CA -1.736 54.507 56.400 -0.263 0.000 1.254 220 E CB 0.694 30.301 29.700 -0.154 0.000 1.302 220 E HN 0.418 nan 8.360 nan 0.000 0.429 221 P HA -0.158 nan 4.420 nan 0.000 0.218 221 P C 0.825 178.072 177.300 -0.089 0.000 1.146 221 P CA 0.906 63.640 63.100 -0.610 0.000 0.813 221 P CB 0.529 31.802 31.700 -0.711 0.000 0.778 222 K N -0.630 119.721 120.400 -0.082 0.000 2.469 222 K HA 0.183 4.504 4.320 0.001 0.000 0.201 222 K C 1.731 178.340 176.600 0.015 0.000 1.028 222 K CA -0.277 56.005 56.287 -0.008 0.000 1.170 222 K CB -1.203 31.266 32.500 -0.052 0.000 0.874 222 K HN 0.086 nan 8.250 nan 0.000 0.507 223 L N 0.013 121.274 121.223 0.063 0.000 1.990 223 L HA -0.314 4.027 4.340 0.001 0.000 0.213 223 L C 1.832 178.696 176.870 -0.009 0.000 1.072 223 L CA 1.717 56.559 54.840 0.003 0.000 0.755 223 L CB -0.075 41.970 42.059 -0.023 0.000 0.889 223 L HN 0.334 nan 8.230 nan 0.000 0.432 224 M N -1.043 118.606 119.600 0.081 0.000 2.117 224 M HA -0.213 4.268 4.480 0.001 0.000 0.262 224 M C 2.367 178.693 176.300 0.044 0.000 1.065 224 M CA 1.853 57.196 55.300 0.072 0.000 1.114 224 M CB -0.505 32.190 32.600 0.157 0.000 1.361 224 M HN 0.454 nan 8.290 nan 0.000 0.408 225 A N 0.203 123.052 122.820 0.047 0.000 1.908 225 A HA -0.208 4.113 4.320 0.001 0.000 0.218 225 A C 2.175 179.740 177.584 -0.031 0.000 1.181 225 A CA 1.890 53.938 52.037 0.019 0.000 0.627 225 A CB -0.783 18.229 19.000 0.019 0.000 0.818 225 A HN 0.455 nan 8.150 nan 0.000 0.445 226 R N -0.192 120.274 120.500 -0.057 0.000 2.083 226 R HA -0.172 4.169 4.340 0.001 0.000 0.237 226 R C 2.171 178.369 176.300 -0.169 0.000 1.137 226 R CA 2.031 58.067 56.100 -0.106 0.000 0.951 226 R CB -0.249 29.984 30.300 -0.111 0.000 0.851 226 R HN 0.537 nan 8.270 nan 0.000 0.434 227 K N -0.020 120.263 120.400 -0.194 0.000 2.057 227 K HA -0.161 4.160 4.320 0.001 0.000 0.206 227 K C 2.309 178.670 176.600 -0.398 0.000 1.050 227 K CA 1.690 57.752 56.287 -0.375 0.000 0.935 227 K CB -0.035 32.262 32.500 -0.338 0.000 0.715 227 K HN 0.325 nan 8.250 nan 0.000 0.439 228 Q N 0.174 119.924 119.800 -0.083 0.000 2.061 228 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 228 Q C 2.215 178.222 176.000 0.012 0.000 0.984 228 Q CA 1.680 57.551 55.803 0.114 0.000 0.846 228 Q CB -0.274 28.528 28.738 0.106 0.000 0.902 228 Q HN 0.341 nan 8.270 nan 0.000 0.421 229 A N 1.018 123.794 122.820 -0.073 0.000 1.978 229 A HA -0.140 4.181 4.320 0.001 0.000 0.220 229 A C 2.256 179.741 177.584 -0.165 0.000 1.170 229 A CA 1.688 53.658 52.037 -0.112 0.000 0.636 229 A CB -1.187 17.747 19.000 -0.110 0.000 0.810 229 A HN 0.499 nan 8.150 nan 0.000 0.448 230 G N -0.882 107.775 108.800 -0.239 0.000 2.433 230 G HA2 -0.129 3.832 3.960 0.001 0.000 0.216 230 G HA3 -0.129 3.832 3.960 0.001 0.000 0.216 230 G C 1.313 176.071 174.900 -0.236 0.000 1.186 230 G CA 1.107 46.030 45.100 -0.296 0.000 0.779 230 G HN 0.397 nan 8.290 nan 0.000 0.543 231 F N 1.609 121.481 119.950 -0.130 0.000 2.065 231 F HA -0.104 4.423 4.527 0.001 0.000 0.298 231 F C 3.127 178.871 175.800 -0.093 0.000 1.112 231 F CA 1.638 59.578 58.000 -0.100 0.000 1.212 231 F CB -1.249 37.714 39.000 -0.062 0.000 0.975 231 F HN 0.045 nan 8.300 nan 0.000 0.476 232 T N 0.277 114.878 114.554 0.078 0.000 2.570 232 T HA -0.311 4.039 4.350 0.001 0.000 0.266 232 T C 2.272 176.774 174.700 -0.329 0.000 1.071 232 T CA 1.959 63.980 62.100 -0.132 0.000 1.172 232 T CB -0.984 67.739 68.868 -0.242 0.000 0.864 232 T HN 0.323 nan 8.240 nan 0.000 0.421 233 A N 0.741 123.366 122.820 -0.326 0.000 1.917 233 A HA -0.099 4.221 4.320 0.001 0.000 0.219 233 A C 2.626 180.163 177.584 -0.078 0.000 1.182 233 A CA 1.764 53.635 52.037 -0.278 0.000 0.633 233 A CB -1.110 17.775 19.000 -0.190 0.000 0.819 233 A HN 0.378 nan 8.150 nan 0.000 0.448 234 V N 0.162 120.056 119.914 -0.034 0.000 2.407 234 V HA -0.290 3.830 4.120 0.001 0.000 0.248 234 V C 2.701 178.853 176.094 0.097 0.000 1.055 234 V CA 1.962 64.279 62.300 0.029 0.000 1.049 234 V CB -0.705 31.134 31.823 0.028 0.000 0.662 234 V HN 0.520 nan 8.190 nan 0.000 0.455 235 M N -1.058 118.625 119.600 0.137 0.000 2.067 235 M HA -0.125 4.355 4.480 0.001 0.000 0.260 235 M C 2.257 178.730 176.300 0.288 0.000 1.069 235 M CA 1.886 57.306 55.300 0.200 0.000 1.117 235 M CB -1.469 31.272 32.600 0.235 0.000 1.334 235 M HN 0.272 nan 8.290 nan 0.000 0.407 236 F N 1.286 121.258 119.950 0.036 0.000 2.027 236 F HA -0.226 4.302 4.527 0.001 0.000 0.297 236 F C 2.575 178.390 175.800 0.024 0.000 1.129 236 F CA 1.407 59.423 58.000 0.027 0.000 1.195 236 F CB -1.596 37.417 39.000 0.023 0.000 0.960 236 F HN 0.078 nan 8.300 nan 0.000 0.485 237 L N -1.021 120.355 121.223 0.255 0.000 2.131 237 L HA -0.236 4.105 4.340 0.001 0.000 0.210 237 L C 2.263 179.190 176.870 0.094 0.000 1.092 237 L CA 1.648 56.569 54.840 0.136 0.000 0.759 237 L CB -1.060 41.053 42.059 0.091 0.000 0.903 237 L HN 0.189 nan 8.230 nan 0.000 0.435 238 T N -0.857 113.754 114.554 0.095 0.000 2.777 238 T HA -0.132 4.219 4.350 0.001 0.000 0.266 238 T C 2.012 176.750 174.700 0.063 0.000 1.040 238 T CA 1.218 63.358 62.100 0.066 0.000 1.141 238 T CB -0.147 68.761 68.868 0.066 0.000 0.868 238 T HN 0.040 nan 8.240 nan 0.000 0.444 239 V N 1.646 121.604 119.914 0.073 0.000 2.237 239 V HA -0.113 4.008 4.120 0.001 0.000 0.245 239 V C 2.429 178.551 176.094 0.046 0.000 1.046 239 V CA 1.410 63.741 62.300 0.051 0.000 1.007 239 V CB -0.708 31.134 31.823 0.032 0.000 0.638 239 V HN 0.321 nan 8.190 nan 0.000 0.445 240 L N 0.105 121.357 121.223 0.048 0.000 2.127 240 L HA -0.155 4.185 4.340 0.001 0.000 0.211 240 L C 2.446 179.353 176.870 0.061 0.000 1.089 240 L CA 2.103 56.970 54.840 0.045 0.000 0.757 240 L CB -0.761 41.329 42.059 0.051 0.000 0.899 240 L HN 0.303 nan 8.230 nan 0.000 0.434 241 S N -1.321 114.418 115.700 0.066 0.000 2.345 241 S HA -0.144 4.327 4.470 0.001 0.000 0.220 241 S C 1.958 176.620 174.600 0.104 0.000 1.031 241 S CA 1.374 59.617 58.200 0.072 0.000 0.996 241 S CB -0.417 62.811 63.200 0.047 0.000 0.882 241 S HN 0.342 nan 8.310 nan 0.000 0.445 242 V N 2.387 122.353 119.914 0.087 0.000 2.332 242 V HA -0.183 3.938 4.120 0.001 0.000 0.248 242 V C 2.186 178.375 176.094 0.160 0.000 1.055 242 V CA 1.585 63.958 62.300 0.121 0.000 1.038 242 V CB -0.775 31.094 31.823 0.077 0.000 0.651 242 V HN 0.410 nan 8.190 nan 0.000 0.450 243 L N -1.008 120.275 121.223 0.099 0.000 2.056 243 L HA -0.164 4.177 4.340 0.001 0.000 0.207 243 L C 2.378 179.295 176.870 0.078 0.000 1.078 243 L CA 1.428 56.313 54.840 0.074 0.000 0.749 243 L CB -0.476 41.608 42.059 0.041 0.000 0.901 243 L HN 0.292 nan 8.230 nan 0.000 0.433 244 L N -1.622 119.656 121.223 0.092 0.000 2.201 244 L HA -0.235 4.106 4.340 0.001 0.000 0.212 244 L C 2.547 179.485 176.870 0.114 0.000 1.105 244 L CA 0.904 55.796 54.840 0.088 0.000 0.775 244 L CB -0.462 41.649 42.059 0.087 0.000 0.913 244 L HN 0.229 nan 8.230 nan 0.000 0.440 245 Y N 0.570 120.890 120.300 0.034 0.000 2.163 245 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 245 Y C 2.214 178.139 175.900 0.042 0.000 1.136 245 Y CA 1.454 59.574 58.100 0.034 0.000 1.147 245 Y CB -0.246 38.227 38.460 0.023 0.000 0.987 245 Y HN -0.023 nan 8.280 nan 0.000 0.509 246 L N -0.737 120.435 121.223 -0.085 0.000 2.017 246 L HA -0.248 4.093 4.340 0.001 0.000 0.208 246 L C 2.340 179.137 176.870 -0.123 0.000 1.073 246 L CA 1.956 56.705 54.840 -0.151 0.000 0.745 246 L CB -1.160 40.902 42.059 0.005 0.000 0.894 246 L HN 0.188 nan 8.230 nan 0.000 0.432 247 T N -0.684 113.843 114.554 -0.044 0.000 2.720 247 T HA -0.207 4.143 4.350 0.001 0.000 0.268 247 T C 1.708 176.400 174.700 -0.013 0.000 1.037 247 T CA 1.837 63.925 62.100 -0.020 0.000 1.144 247 T CB -0.369 68.504 68.868 0.008 0.000 0.864 247 T HN 0.277 nan 8.240 nan 0.000 0.444 248 N N 0.809 119.502 118.700 -0.012 0.000 2.084 248 N HA -0.055 4.686 4.740 0.001 0.000 0.190 248 N C 1.778 177.327 175.510 0.066 0.000 1.030 248 N CA 1.304 54.399 53.050 0.074 0.000 0.849 248 N CB -0.115 38.411 38.487 0.064 0.000 1.012 248 N HN 0.312 nan 8.380 nan 0.000 0.423 249 K N 0.240 120.542 120.400 -0.163 0.000 1.991 249 K HA -0.070 4.251 4.320 0.001 0.000 0.212 249 K C 2.091 178.678 176.600 -0.023 0.000 1.049 249 K CA 1.214 57.408 56.287 -0.155 0.000 0.932 249 K CB -0.043 32.237 32.500 -0.367 0.000 0.717 249 K HN 0.154 nan 8.250 nan 0.000 0.441 250 R N 0.388 120.858 120.500 -0.050 0.000 2.096 250 R HA -0.192 4.149 4.340 0.001 0.000 0.240 250 R C 2.359 178.652 176.300 -0.013 0.000 1.139 250 R CA 1.412 57.498 56.100 -0.025 0.000 0.952 250 R CB -0.642 29.639 30.300 -0.032 0.000 0.854 250 R HN 0.206 nan 8.270 nan 0.000 0.436 251 L N -0.280 120.935 121.223 -0.013 0.000 2.083 251 L HA -0.122 4.218 4.340 0.001 0.000 0.209 251 L C 1.629 178.408 176.870 -0.151 0.000 1.083 251 L CA 1.646 56.436 54.840 -0.083 0.000 0.752 251 L CB -0.510 41.491 42.059 -0.097 0.000 0.899 251 L HN 0.166 nan 8.230 nan 0.000 0.433 252 W N -0.940 120.331 121.300 -0.049 0.000 2.576 252 W HA 0.153 4.814 4.660 0.001 0.000 0.270 252 W C 2.467 178.965 176.519 -0.034 0.000 1.255 252 W CA 1.138 58.461 57.345 -0.037 0.000 1.314 252 W CB -0.499 28.938 29.460 -0.038 0.000 1.101 252 W HN 0.221 nan 8.180 nan 0.000 0.595 253 A N 0.408 123.313 122.820 0.143 0.000 1.958 253 A HA -0.190 4.130 4.320 0.001 0.000 0.221 253 A C 2.082 179.694 177.584 0.045 0.000 1.178 253 A CA 1.880 53.964 52.037 0.079 0.000 0.642 253 A CB -1.448 17.573 19.000 0.033 0.000 0.816 253 A HN 0.263 nan 8.150 nan 0.000 0.453 254 G N -1.754 107.046 108.800 0.001 0.000 3.295 254 G HA2 0.328 4.289 3.960 0.001 0.000 0.231 254 G HA3 0.328 4.289 3.960 0.001 0.000 0.231 254 G C 0.574 175.457 174.900 -0.029 0.000 1.277 254 G CA 0.855 45.939 45.100 -0.026 0.000 1.013 254 G HN 0.439 nan 8.290 nan 0.000 0.509 255 V N -1.390 118.540 119.914 0.027 0.000 4.060 255 V HA 0.248 4.368 4.120 0.001 0.000 0.170 255 V C 0.949 177.112 176.094 0.115 0.000 1.358 255 V CA 0.184 62.516 62.300 0.053 0.000 1.213 255 V CB -0.296 31.549 31.823 0.038 0.000 1.269 255 V HN 0.182 nan 8.190 nan 0.000 0.591 256 K N 0.000 120.511 120.400 0.185 0.000 2.780 256 K HA 0.000 4.321 4.320 0.001 0.000 0.191 256 K CA 0.000 56.373 56.287 0.143 0.000 0.838 256 K CB 0.000 32.592 32.500 0.153 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543