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 1jof_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.015 177.300 -0.476 0.000 1.155 1 P CA 0.000 62.952 63.100 -0.247 0.000 0.800 1 P CB 0.000 31.581 31.700 -0.199 0.000 0.726 2 L N 1.565 122.522 121.223 -0.443 0.000 2.343 2 L HA 0.623 4.959 4.340 -0.007 0.000 0.275 2 L C 0.036 176.512 176.870 -0.657 0.000 1.056 2 L CA -0.734 53.818 54.840 -0.480 0.000 0.804 2 L CB 0.741 42.666 42.059 -0.224 0.000 1.203 2 L HN 0.386 nan 8.230 nan 0.000 0.440 3 H N 0.087 119.043 119.070 -0.189 0.000 2.894 3 H HA 0.569 5.121 4.556 -0.006 0.000 0.368 3 H C -1.241 173.951 175.328 -0.227 0.000 1.181 3 H CA -0.783 55.307 56.048 0.071 0.000 1.146 3 H CB 2.139 32.130 29.762 0.382 0.000 1.839 3 H HN 0.552 nan 8.280 nan 0.000 0.557 4 H N -0.011 119.346 119.070 0.478 0.000 2.806 4 H HA 0.516 5.068 4.556 -0.006 0.000 0.367 4 H C -0.725 174.752 175.328 0.248 0.000 1.136 4 H CA -0.501 55.726 56.048 0.297 0.000 1.178 4 H CB 1.680 31.578 29.762 0.227 0.000 1.718 4 H HN 0.210 nan 8.280 nan 0.000 0.540 8 G N 1.217 110.017 108.800 -0.000 0.000 2.938 8 G HA2 0.907 4.863 3.960 -0.007 0.000 0.258 8 G HA3 0.907 4.863 3.960 -0.007 0.000 0.258 8 G C -0.879 174.074 174.900 0.089 0.000 1.356 8 G CA -0.092 45.053 45.100 0.075 0.000 1.052 8 G HN 0.777 nan 8.290 nan 0.000 0.550 9 T N -3.884 110.758 114.554 0.147 0.000 2.896 9 T HA 0.332 4.678 4.350 -0.007 0.000 0.297 9 T C 0.107 174.943 174.700 0.227 0.000 1.108 9 T CA -0.679 61.529 62.100 0.180 0.000 1.004 9 T CB 1.957 70.984 68.868 0.263 0.000 1.159 9 T HN 0.712 nan 8.240 nan 0.000 0.499 10 W N 1.395 122.712 121.300 0.028 0.000 3.003 10 W HA 0.245 4.901 4.660 -0.006 0.000 0.257 10 W C -0.625 175.894 176.519 0.000 0.000 1.308 10 W CA 0.147 57.492 57.345 0.001 0.000 1.529 10 W CB 0.241 29.676 29.460 -0.042 0.000 1.115 10 W HN 0.654 nan 8.180 nan 0.000 0.659 11 T N 0.626 115.232 114.554 0.087 0.000 2.896 11 T HA 0.346 4.693 4.350 -0.007 0.000 0.297 11 T C -2.641 172.072 174.700 0.022 0.000 1.108 11 T CA -1.085 61.009 62.100 -0.011 0.000 1.004 11 T CB 2.318 71.245 68.868 0.099 0.000 1.159 11 T HN -0.411 nan 8.240 nan 0.000 0.499 12 P HA 0.286 nan 4.420 nan 0.000 0.272 12 P C -2.504 174.819 177.300 0.039 0.000 1.240 12 P CA -1.215 61.886 63.100 0.002 0.000 0.791 12 P CB -0.108 31.578 31.700 -0.024 0.000 0.978 13 P HA 0.113 nan 4.420 nan 0.000 0.279 13 P C 0.031 177.346 177.300 0.025 0.000 1.239 13 P CA -0.024 63.087 63.100 0.019 0.000 0.789 13 P CB 0.576 32.285 31.700 0.015 0.000 0.933 14 G N 1.535 110.332 108.800 -0.006 0.000 2.432 14 G HA2 0.458 4.414 3.960 -0.007 0.000 0.239 14 G HA3 0.458 4.414 3.960 -0.007 0.000 0.239 14 G C -0.543 174.320 174.900 -0.061 0.000 1.291 14 G CA 0.087 45.177 45.100 -0.016 0.000 0.863 14 G HN 0.777 nan 8.290 nan 0.000 0.560 15 A N 1.458 124.222 122.820 -0.095 0.000 2.599 15 A HA 0.617 4.933 4.320 -0.007 0.000 0.294 15 A C -1.044 176.344 177.584 -0.328 0.000 1.055 15 A CA -0.649 51.213 52.037 -0.292 0.000 0.683 15 A CB 0.893 19.604 19.000 -0.483 0.000 1.278 15 A HN 0.712 nan 8.150 nan 0.000 0.412 16 I N 1.380 121.680 120.570 -0.450 0.000 2.389 16 I HA 0.473 4.639 4.170 -0.007 0.000 0.288 16 I C -1.278 174.625 176.117 -0.356 0.000 0.999 16 I CA -0.312 60.804 61.300 -0.307 0.000 1.129 16 I CB 1.399 39.177 38.000 -0.370 0.000 1.288 16 I HN 0.532 nan 8.210 nan 0.000 0.444 17 F N 3.403 123.339 119.950 -0.023 0.000 2.421 17 F HA 0.409 4.932 4.527 -0.006 0.000 0.337 17 F C 0.605 176.400 175.800 -0.009 0.000 1.105 17 F CA -0.554 57.442 58.000 -0.006 0.000 1.049 17 F CB 1.682 40.711 39.000 0.047 0.000 1.139 17 F HN 0.239 nan 8.300 nan 0.000 0.479 18 T N 3.541 118.178 114.554 0.138 0.000 2.770 18 T HA 0.502 4.848 4.350 -0.007 0.000 0.297 18 T C -0.317 174.457 174.700 0.124 0.000 0.997 18 T CA -0.502 61.660 62.100 0.103 0.000 0.949 18 T CB 0.895 69.789 68.868 0.043 0.000 0.941 18 T HN 0.230 nan 8.240 nan 0.000 0.457 19 V N 3.882 123.864 119.914 0.114 0.000 2.532 19 V HA 0.463 4.579 4.120 -0.007 0.000 0.295 19 V C 0.104 176.241 176.094 0.072 0.000 1.041 19 V CA -0.817 61.529 62.300 0.076 0.000 0.926 19 V CB 1.835 33.681 31.823 0.039 0.000 0.992 19 V HN 0.793 nan 8.190 nan 0.000 0.457 20 Q N 2.915 122.736 119.800 0.036 0.000 2.316 20 Q HA 0.530 4.866 4.340 -0.007 0.000 0.264 20 Q C -1.810 174.198 176.000 0.014 0.000 0.987 20 Q CA -0.590 55.163 55.803 -0.083 0.000 0.852 20 Q CB 1.699 30.391 28.738 -0.078 0.000 1.287 20 Q HN 0.642 nan 8.270 nan 0.000 0.448 21 F N 4.130 123.978 119.950 -0.169 0.000 2.477 21 F HA 0.351 4.874 4.527 -0.007 0.000 0.335 21 F C -1.177 174.566 175.800 -0.095 0.000 1.130 21 F CA -1.273 56.671 58.000 -0.094 0.000 0.948 21 F CB 1.478 40.451 39.000 -0.045 0.000 1.154 21 F HN 0.506 nan 8.300 nan 0.000 0.439 22 D N 5.125 125.189 120.400 -0.561 0.000 2.347 22 D HA 0.101 4.737 4.640 -0.007 0.000 0.235 22 D C 0.384 176.082 176.300 -1.003 0.000 1.149 22 D CA -0.074 53.562 54.000 -0.606 0.000 0.850 22 D CB 1.032 41.659 40.800 -0.288 0.000 1.061 22 D HN 0.709 nan 8.370 nan 0.000 0.487 23 D N 2.133 121.945 120.400 -0.981 0.000 2.363 23 D HA -0.070 4.566 4.640 -0.007 0.000 0.226 23 D C 0.933 177.101 176.300 -0.220 0.000 1.020 23 D CA 0.571 54.087 54.000 -0.808 0.000 0.892 23 D CB 0.252 40.792 40.800 -0.435 0.000 0.900 23 D HN 0.470 nan 8.370 nan 0.000 0.531 24 E N -0.226 119.860 120.200 -0.189 0.000 2.256 24 E HA 0.138 4.484 4.350 -0.007 0.000 0.198 24 E C 1.522 178.101 176.600 -0.035 0.000 0.908 24 E CA 0.091 56.459 56.400 -0.053 0.000 0.915 24 E CB 0.384 30.052 29.700 -0.054 0.000 0.890 24 E HN 0.073 nan 8.360 nan 0.000 0.484 25 K N 0.454 120.807 120.400 -0.079 0.000 2.379 25 K HA 0.175 4.491 4.320 -0.007 0.000 0.194 25 K C -0.063 176.536 176.600 -0.002 0.000 1.031 25 K CA 0.106 56.373 56.287 -0.034 0.000 1.037 25 K CB 0.508 32.981 32.500 -0.045 0.000 0.824 25 K HN 0.052 nan 8.250 nan 0.000 0.516 26 L N 2.459 123.663 121.223 -0.030 0.000 3.632 26 L HA -0.221 4.115 4.340 -0.007 0.000 0.510 26 L C -0.230 176.726 176.870 0.143 0.000 1.299 26 L CA 0.431 55.334 54.840 0.106 0.000 0.829 26 L CB -2.204 39.965 42.059 0.185 0.000 1.559 26 L HN 0.343 nan 8.230 nan 0.000 0.857 27 T N -3.480 111.137 114.554 0.105 0.000 2.887 27 T HA 0.773 5.119 4.350 -0.007 0.000 0.292 27 T C -0.405 174.404 174.700 0.180 0.000 1.087 27 T CA -0.760 61.409 62.100 0.116 0.000 1.009 27 T CB 2.660 71.553 68.868 0.042 0.000 1.203 27 T HN 0.149 nan 8.240 nan 0.000 0.518 28 C N 1.124 120.501 119.300 0.129 0.000 2.482 28 C HA 1.015 5.471 4.460 -0.007 0.000 0.317 28 C C 0.047 175.073 174.990 0.060 0.000 1.197 28 C CA -0.424 58.664 59.018 0.116 0.000 1.432 28 C CB 0.606 28.405 27.740 0.100 0.000 2.062 28 C HN 1.373 nan 8.230 nan 0.000 0.471 29 K N 2.141 122.565 120.400 0.040 0.000 2.468 29 K HA 0.782 5.098 4.320 -0.007 0.000 0.252 29 K C -1.198 175.412 176.600 0.017 0.000 0.932 29 K CA -0.553 55.745 56.287 0.018 0.000 0.794 29 K CB 1.405 33.912 32.500 0.013 0.000 1.241 29 K HN 0.758 nan 8.250 nan 0.000 0.428 30 L N 3.502 124.724 121.223 -0.003 0.000 2.360 30 L HA 0.515 4.851 4.340 -0.007 0.000 0.276 30 L C 0.879 177.764 176.870 0.025 0.000 1.121 30 L CA -0.139 54.706 54.840 0.008 0.000 0.845 30 L CB 0.414 42.455 42.059 -0.031 0.000 1.143 30 L HN 0.824 nan 8.230 nan 0.000 0.452 31 I N 0.840 121.439 120.570 0.048 0.000 4.154 31 I HA 0.506 4.672 4.170 -0.007 0.000 0.334 31 I C -0.178 175.952 176.117 0.022 0.000 1.371 31 I CA -0.316 61.007 61.300 0.039 0.000 1.110 31 I CB 0.171 38.210 38.000 0.064 0.000 1.085 31 I HN 0.546 nan 8.210 nan 0.000 0.398 32 K N 1.910 122.325 120.400 0.025 0.000 2.592 32 K HA 0.403 4.720 4.320 -0.007 0.000 0.259 32 K C -1.532 175.035 176.600 -0.055 0.000 0.937 32 K CA -0.459 55.817 56.287 -0.019 0.000 0.874 32 K CB 1.560 34.037 32.500 -0.038 0.000 1.339 32 K HN 0.231 nan 8.250 nan 0.000 0.425 33 R N 2.985 123.406 120.500 -0.131 0.000 2.358 33 R HA 0.446 4.782 4.340 -0.007 0.000 0.309 33 R C -1.047 175.068 176.300 -0.307 0.000 1.026 33 R CA -0.338 55.557 56.100 -0.343 0.000 0.909 33 R CB 1.055 31.189 30.300 -0.276 0.000 1.153 33 R HN 0.642 nan 8.270 nan 0.000 0.515 34 T N 3.550 117.903 114.554 -0.335 0.000 2.729 34 T HA 0.072 4.418 4.350 -0.007 0.000 0.296 34 T C -0.203 174.351 174.700 -0.245 0.000 0.928 34 T CA -0.229 61.733 62.100 -0.230 0.000 1.045 34 T CB 1.006 69.760 68.868 -0.190 0.000 0.902 34 T HN 0.528 nan 8.240 nan 0.000 0.500 35 E N 3.424 123.529 120.200 -0.158 0.000 2.383 35 E HA 0.431 4.777 4.350 -0.007 0.000 0.264 35 E C -0.163 176.397 176.600 -0.067 0.000 1.050 35 E CA -0.399 55.926 56.400 -0.124 0.000 0.896 35 E CB 0.496 30.149 29.700 -0.078 0.000 0.982 35 E HN 0.673 nan 8.360 nan 0.000 0.424 36 I N -0.231 120.301 120.570 -0.063 0.000 3.191 36 I HA 0.509 4.675 4.170 -0.007 0.000 0.313 36 I C -2.603 173.482 176.117 -0.054 0.000 1.193 36 I CA -3.142 58.151 61.300 -0.012 0.000 0.968 36 I CB 1.852 39.870 38.000 0.030 0.000 1.262 36 I HN 0.297 nan 8.210 nan 0.000 0.456 37 P HA -0.055 nan 4.420 nan 0.000 0.255 37 P C 0.781 178.050 177.300 -0.051 0.000 1.141 37 P CA 1.172 64.224 63.100 -0.080 0.000 0.767 37 P CB 0.521 32.146 31.700 -0.124 0.000 0.726 38 Q N 4.120 123.899 119.800 -0.036 0.000 2.156 38 Q HA -0.256 4.080 4.340 -0.007 0.000 0.211 38 Q C 1.271 177.252 176.000 -0.032 0.000 0.995 38 Q CA 2.293 58.078 55.803 -0.029 0.000 0.877 38 Q CB -1.217 27.508 28.738 -0.022 0.000 0.920 38 Q HN 0.717 nan 8.270 nan 0.000 0.416 39 D N -1.449 118.928 120.400 -0.038 0.000 2.388 39 D HA 0.098 4.734 4.640 -0.007 0.000 0.221 39 D C -0.209 176.057 176.300 -0.058 0.000 1.133 39 D CA 0.181 54.153 54.000 -0.047 0.000 0.831 39 D CB 0.155 40.928 40.800 -0.045 0.000 0.962 39 D HN 0.717 nan 8.370 nan 0.000 0.502 40 E N 1.806 121.975 120.200 -0.051 0.000 3.582 40 E HA 0.183 4.529 4.350 -0.007 0.000 0.217 40 E C -2.415 174.168 176.600 -0.027 0.000 1.092 40 E CA -1.692 54.679 56.400 -0.047 0.000 1.365 40 E CB 1.056 30.730 29.700 -0.043 0.000 1.278 40 E HN 0.275 nan 8.360 nan 0.000 0.439 41 P HA 0.032 nan 4.420 nan 0.000 0.268 41 P C -0.139 177.164 177.300 0.006 0.000 1.205 41 P CA 0.248 63.343 63.100 -0.009 0.000 0.771 41 P CB 1.041 32.734 31.700 -0.012 0.000 0.858 42 I N 2.619 123.206 120.570 0.028 0.000 2.287 42 I HA 0.035 4.201 4.170 -0.007 0.000 0.290 42 I C 1.641 177.823 176.117 0.108 0.000 1.069 42 I CA -0.121 61.212 61.300 0.055 0.000 1.237 42 I CB 0.680 38.684 38.000 0.006 0.000 1.418 42 I HN 0.343 nan 8.210 nan 0.000 0.481 43 S N 5.751 121.561 115.700 0.183 0.000 2.527 43 S HA 0.044 4.510 4.470 -0.007 0.000 0.222 43 S C 0.202 175.060 174.600 0.429 0.000 0.985 43 S CA -0.125 58.267 58.200 0.319 0.000 0.921 43 S CB 0.342 63.791 63.200 0.415 0.000 0.772 43 S HN 0.770 nan 8.310 nan 0.000 0.529 47 F N 2.748 122.790 119.950 0.153 0.000 2.378 47 F HA 0.456 4.979 4.527 -0.007 0.000 0.325 47 F C 1.258 177.166 175.800 0.180 0.000 1.097 47 F CA -0.404 57.661 58.000 0.109 0.000 1.079 47 F CB 0.960 40.058 39.000 0.164 0.000 1.240 47 F HN 0.694 nan 8.300 nan 0.000 0.519 48 D N -0.017 120.601 120.400 0.364 0.000 2.478 48 D HA -0.028 4.608 4.640 -0.007 0.000 0.269 48 D C 1.228 177.743 176.300 0.359 0.000 1.232 48 D CA -0.155 54.106 54.000 0.436 0.000 1.059 48 D CB -0.159 40.878 40.800 0.394 0.000 1.104 48 D HN 0.695 nan 8.370 nan 0.000 0.566 49 H N -1.118 118.074 119.070 0.202 0.000 2.489 49 H HA -0.020 4.532 4.556 -0.007 0.000 0.293 49 H C 0.214 175.585 175.328 0.072 0.000 1.066 49 H CA 1.263 57.399 56.048 0.146 0.000 1.305 49 H CB -0.114 29.718 29.762 0.118 0.000 1.386 49 H HN 0.594 nan 8.280 nan 0.000 0.551 50 E N 0.297 120.243 120.200 -0.424 0.000 2.538 50 E HA 0.201 4.547 4.350 -0.007 0.000 0.207 50 E C -0.021 176.444 176.600 -0.224 0.000 1.002 50 E CA -0.417 55.772 56.400 -0.352 0.000 0.952 50 E CB 0.698 30.113 29.700 -0.474 0.000 1.031 50 E HN 0.223 nan 8.360 nan 0.000 0.476 51 R N 0.526 120.943 120.500 -0.137 0.000 3.525 51 R HA -0.222 4.114 4.340 -0.007 0.000 0.276 51 R C 0.560 176.830 176.300 -0.050 0.000 1.116 51 R CA 0.640 56.590 56.100 -0.249 0.000 0.745 51 R CB -1.189 28.680 30.300 -0.719 0.000 1.185 51 R HN 0.095 nan 8.270 nan 0.000 0.454 52 K N -0.248 120.162 120.400 0.017 0.000 2.353 52 K HA 0.155 4.471 4.320 -0.007 0.000 0.195 52 K C 0.306 176.975 176.600 0.114 0.000 1.031 52 K CA 0.240 56.564 56.287 0.062 0.000 1.079 52 K CB 0.383 32.876 32.500 -0.011 0.000 0.857 52 K HN 0.222 nan 8.250 nan 0.000 0.535 53 N N 0.414 119.184 118.700 0.118 0.000 2.416 53 N HA 0.409 5.145 4.740 -0.007 0.000 0.276 53 N C -1.261 174.199 175.510 -0.083 0.000 1.261 53 N CA -0.533 52.514 53.050 -0.005 0.000 0.790 53 N CB 2.473 40.861 38.487 -0.165 0.000 1.554 53 N HN -0.135 nan 8.380 nan 0.000 0.481 54 I N 1.827 122.294 120.570 -0.172 0.000 2.466 54 I HA 0.350 4.517 4.170 -0.007 0.000 0.289 54 I C -1.162 174.851 176.117 -0.173 0.000 1.026 54 I CA -0.615 60.532 61.300 -0.254 0.000 1.078 54 I CB 1.341 39.207 38.000 -0.223 0.000 1.249 54 I HN 0.391 nan 8.210 nan 0.000 0.429 55 Y N 3.662 124.053 120.300 0.151 0.000 2.409 55 Y HA 0.756 5.302 4.550 -0.007 0.000 0.339 55 Y C 0.689 176.695 175.900 0.177 0.000 1.033 55 Y CA -0.913 57.303 58.100 0.194 0.000 1.094 55 Y CB 2.180 40.728 38.460 0.148 0.000 1.210 55 Y HN 0.537 nan 8.280 nan 0.000 0.456 56 G N 0.207 109.254 108.800 0.412 0.000 2.612 56 G HA2 0.604 4.560 3.960 -0.007 0.000 0.298 56 G HA3 0.604 4.560 3.960 -0.007 0.000 0.298 56 G C -1.653 173.495 174.900 0.413 0.000 1.336 56 G CA -1.089 44.208 45.100 0.327 0.000 0.953 56 G HN 0.784 nan 8.290 nan 0.000 0.482 57 A N 0.348 123.406 122.820 0.397 0.000 2.391 57 A HA 0.787 5.103 4.320 -0.007 0.000 0.316 57 A C 0.621 178.248 177.584 0.072 0.000 1.381 57 A CA 0.384 52.593 52.037 0.285 0.000 0.998 57 A CB -0.072 19.183 19.000 0.424 0.000 1.147 57 A HN 1.712 nan 8.150 nan 0.000 0.545 61 K N -0.270 119.969 120.400 -0.268 0.000 2.444 61 K HA 0.463 4.779 4.320 -0.007 0.000 0.252 61 K C -0.946 175.461 176.600 -0.322 0.000 0.993 61 K CA -0.388 55.767 56.287 -0.219 0.000 0.847 61 K CB 1.269 33.731 32.500 -0.064 0.000 1.340 61 K HN -0.070 nan 8.250 nan 0.000 0.446 62 W N 1.571 122.904 121.300 0.055 0.000 2.338 62 W HA 0.265 4.921 4.660 -0.007 0.000 0.315 62 W C 0.312 176.835 176.519 0.007 0.000 1.005 62 W CA -0.578 56.765 57.345 -0.004 0.000 1.380 62 W CB 1.443 30.785 29.460 -0.196 0.000 1.235 62 W HN 0.470 nan 8.180 nan 0.000 0.409 63 S N 1.468 117.339 115.700 0.285 0.000 2.654 63 S HA 0.755 5.221 4.470 -0.007 0.000 0.283 63 S C -0.386 174.382 174.600 0.279 0.000 1.180 63 S CA -0.834 57.501 58.200 0.224 0.000 1.021 63 S CB 2.006 65.334 63.200 0.214 0.000 1.018 63 S HN 0.236 nan 8.310 nan 0.000 0.532 64 S N 0.597 116.335 115.700 0.064 0.000 2.557 64 S HA 0.774 5.240 4.470 -0.007 0.000 0.291 64 S C -1.852 172.664 174.600 -0.139 0.000 1.116 64 S CA -0.693 57.609 58.200 0.170 0.000 0.992 64 S CB 0.085 63.410 63.200 0.209 0.000 1.028 64 S HN 0.542 nan 8.310 nan 0.000 0.484 65 F N 1.954 121.962 119.950 0.097 0.000 2.565 65 F HA 0.727 5.250 4.527 -0.007 0.000 0.313 65 F C 0.330 176.145 175.800 0.026 0.000 1.091 65 F CA -0.883 57.160 58.000 0.072 0.000 0.915 65 F CB 1.882 40.907 39.000 0.042 0.000 1.208 65 F HN 0.663 nan 8.300 nan 0.000 0.453 66 A N 1.891 124.829 122.820 0.198 0.000 2.301 66 A HA 0.761 5.077 4.320 -0.007 0.000 0.312 66 A C -1.082 176.586 177.584 0.140 0.000 1.182 66 A CA -0.590 51.526 52.037 0.131 0.000 0.826 66 A CB 0.759 19.810 19.000 0.085 0.000 1.134 66 A HN 0.567 nan 8.150 nan 0.000 0.501 67 V N 3.132 123.127 119.914 0.135 0.000 2.350 67 V HA 0.517 4.633 4.120 -0.007 0.000 0.285 67 V C 1.152 177.305 176.094 0.097 0.000 1.014 67 V CA 0.196 62.570 62.300 0.123 0.000 0.831 67 V CB 0.639 32.598 31.823 0.225 0.000 1.000 67 V HN 1.155 nan 8.190 nan 0.000 0.433 68 K N 3.068 123.494 120.400 0.043 0.000 2.211 68 K HA 0.390 4.707 4.320 -0.007 0.000 0.201 68 K C 0.909 177.523 176.600 0.024 0.000 1.052 68 K CA 1.173 57.481 56.287 0.036 0.000 0.973 68 K CB 0.233 32.742 32.500 0.015 0.000 0.766 68 K HN 0.946 nan 8.250 nan 0.000 0.466 69 S N -2.926 112.735 115.700 -0.065 0.000 2.661 69 S HA 0.449 4.915 4.470 -0.007 0.000 0.268 69 S C -2.664 171.696 174.600 -0.400 0.000 1.162 69 S CA -0.246 57.854 58.200 -0.167 0.000 0.817 69 S CB 1.399 64.534 63.200 -0.110 0.000 1.141 69 S HN -0.078 nan 8.310 nan 0.000 0.477 70 P HA -0.046 nan 4.420 nan 0.000 0.217 70 P C 1.260 178.398 177.300 -0.271 0.000 1.148 70 P CA 2.154 64.924 63.100 -0.549 0.000 0.828 70 P CB -0.220 31.066 31.700 -0.689 0.000 0.783 71 T N -5.332 109.104 114.554 -0.197 0.000 3.040 71 T HA 0.172 4.518 4.350 -0.007 0.000 0.250 71 T C 0.448 175.093 174.700 -0.091 0.000 1.058 71 T CA -0.075 61.956 62.100 -0.115 0.000 0.988 71 T CB -0.264 68.555 68.868 -0.081 0.000 0.993 71 T HN 0.067 nan 8.240 nan 0.000 0.519 72 E N 1.415 121.557 120.200 -0.097 0.000 2.173 72 E HA 0.495 4.841 4.350 -0.007 0.000 0.249 72 E C -1.076 175.507 176.600 -0.029 0.000 0.923 72 E CA -0.293 56.076 56.400 -0.051 0.000 0.754 72 E CB 0.894 30.571 29.700 -0.038 0.000 1.177 72 E HN 0.515 nan 8.360 nan 0.000 0.430 73 I N 2.635 123.198 120.570 -0.012 0.000 2.389 73 I HA 0.322 4.488 4.170 -0.007 0.000 0.288 73 I C -0.653 175.541 176.117 0.128 0.000 0.999 73 I CA -1.097 60.227 61.300 0.040 0.000 1.129 73 I CB 1.711 39.687 38.000 -0.040 0.000 1.288 73 I HN 0.116 nan 8.210 nan 0.000 0.444 74 V N 5.513 125.540 119.914 0.189 0.000 2.378 74 V HA 0.213 4.329 4.120 -0.007 0.000 0.288 74 V C 0.177 176.415 176.094 0.240 0.000 1.016 74 V CA -0.674 61.743 62.300 0.194 0.000 0.840 74 V CB 1.389 33.267 31.823 0.092 0.000 0.994 74 V HN 0.690 nan 8.190 nan 0.000 0.431 75 H N 4.184 123.317 119.070 0.104 0.000 3.070 75 H HA 0.062 4.614 4.556 -0.007 0.000 0.313 75 H C 0.550 175.732 175.328 -0.244 0.000 0.997 75 H CA 0.595 56.455 56.048 -0.312 0.000 1.438 75 H CB 0.853 30.477 29.762 -0.229 0.000 1.455 75 H HN 0.789 nan 8.280 nan 0.000 0.575 76 E N 2.892 122.810 120.200 -0.470 0.000 2.485 76 E HA 0.298 4.644 4.350 -0.007 0.000 0.213 76 E C -0.583 175.735 176.600 -0.470 0.000 0.923 76 E CA 0.123 56.305 56.400 -0.363 0.000 1.054 76 E CB 1.105 30.724 29.700 -0.136 0.000 1.077 76 E HN 0.672 nan 8.360 nan 0.000 0.509 77 A N 0.385 122.840 122.820 -0.608 0.000 2.569 77 A HA 0.569 4.885 4.320 -0.007 0.000 0.292 77 A C -1.347 176.138 177.584 -0.166 0.000 1.032 77 A CA -0.581 51.209 52.037 -0.411 0.000 0.669 77 A CB 1.707 20.588 19.000 -0.199 0.000 1.290 77 A HN -0.064 nan 8.150 nan 0.000 0.422 78 S N 1.284 116.874 115.700 -0.184 0.000 2.750 78 S HA 0.507 4.973 4.470 -0.007 0.000 0.276 78 S C -1.100 173.395 174.600 -0.175 0.000 1.165 78 S CA -0.520 57.658 58.200 -0.037 0.000 1.047 78 S CB 0.448 63.697 63.200 0.081 0.000 1.056 78 S HN 0.629 nan 8.310 nan 0.000 0.481 79 H N 3.192 122.295 119.070 0.055 0.000 2.483 79 H HA 0.461 5.013 4.556 -0.006 0.000 0.338 79 H C -2.389 173.057 175.328 0.196 0.000 1.152 79 H CA -1.747 54.384 56.048 0.138 0.000 1.264 79 H CB 1.349 31.216 29.762 0.174 0.000 1.510 79 H HN 0.325 nan 8.280 nan 0.000 0.530 80 P HA 0.200 nan 4.420 nan 0.000 0.278 80 P C 0.050 177.571 177.300 0.368 0.000 1.266 80 P CA -0.475 62.758 63.100 0.222 0.000 0.807 80 P CB 1.368 33.156 31.700 0.146 0.000 1.094 81 I N 0.491 121.201 120.570 0.234 0.000 2.533 81 I HA 0.222 4.388 4.170 -0.007 0.000 0.284 81 I C 1.434 177.711 176.117 0.267 0.000 1.109 81 I CA 0.234 61.750 61.300 0.360 0.000 1.412 81 I CB 0.261 38.381 38.000 0.200 0.000 1.396 81 I HN 0.383 nan 8.210 nan 0.000 0.543 82 G N 3.183 112.143 108.800 0.267 0.000 2.511 82 G HA2 0.648 4.604 3.960 -0.007 0.000 0.316 82 G HA3 0.648 4.604 3.960 -0.007 0.000 0.316 82 G C 0.270 175.156 174.900 -0.024 0.000 1.210 82 G CA 0.139 45.275 45.100 0.059 0.000 0.969 82 G HN 0.997 nan 8.290 nan 0.000 0.492 83 G N -0.701 107.961 108.800 -0.231 0.000 3.050 83 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.234 83 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.234 83 G C 0.203 174.717 174.900 -0.644 0.000 1.521 83 G CA 0.335 45.045 45.100 -0.651 0.000 1.090 83 G HN 1.183 nan 8.290 nan 0.000 0.556 84 H N 3.620 122.428 119.070 -0.438 0.000 2.848 84 H HA 0.421 4.973 4.556 -0.007 0.000 0.341 84 H C -0.796 174.432 175.328 -0.167 0.000 1.060 84 H CA -0.180 55.755 56.048 -0.189 0.000 1.444 84 H CB 1.371 31.198 29.762 0.110 0.000 1.446 84 H HN 0.151 nan 8.280 nan 0.000 0.583 85 P HA -0.209 nan 4.420 nan 0.000 0.216 85 P C 0.818 178.089 177.300 -0.050 0.000 1.157 85 P CA 1.744 64.755 63.100 -0.148 0.000 0.880 85 P CB 0.212 31.767 31.700 -0.241 0.000 0.791 86 R N -0.846 119.663 120.500 0.015 0.000 2.307 86 R HA 0.167 4.504 4.340 -0.007 0.000 0.199 86 R C 2.123 178.313 176.300 -0.184 0.000 1.000 86 R CA 0.672 56.611 56.100 -0.268 0.000 1.023 86 R CB -0.645 29.147 30.300 -0.846 0.000 0.908 86 R HN 0.145 nan 8.270 nan 0.000 0.473 87 A N 1.989 124.805 122.820 -0.006 0.000 1.948 87 A HA -0.205 4.111 4.320 -0.007 0.000 0.220 87 A C 1.713 179.335 177.584 0.064 0.000 1.177 87 A CA 1.506 53.607 52.037 0.106 0.000 0.636 87 A CB -0.305 18.788 19.000 0.155 0.000 0.815 87 A HN 0.288 nan 8.150 nan 0.000 0.449 88 N N 0.313 119.027 118.700 0.023 0.000 2.422 88 N HA -0.017 4.719 4.740 -0.007 0.000 0.181 88 N C -0.673 174.833 175.510 -0.007 0.000 1.080 88 N CA 0.229 53.286 53.050 0.011 0.000 0.893 88 N CB -0.111 38.383 38.487 0.013 0.000 0.973 88 N HN 0.399 nan 8.380 nan 0.000 0.456 89 D N 0.852 121.238 120.400 -0.024 0.000 2.525 89 D HA -0.007 4.630 4.640 -0.007 0.000 0.235 89 D C 1.022 177.316 176.300 -0.010 0.000 1.137 89 D CA 0.102 54.086 54.000 -0.026 0.000 0.868 89 D CB 0.813 41.586 40.800 -0.046 0.000 1.180 89 D HN 0.104 nan 8.370 nan 0.000 0.465 90 A N 2.770 125.582 122.820 -0.013 0.000 2.172 90 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 90 A C 1.389 178.968 177.584 -0.008 0.000 1.154 90 A CA 1.006 53.035 52.037 -0.014 0.000 0.701 90 A CB -0.189 18.800 19.000 -0.018 0.000 0.789 90 A HN 0.673 nan 8.150 nan 0.000 0.465 91 D N -0.418 119.983 120.400 0.001 0.000 2.349 91 D HA -0.026 4.610 4.640 -0.007 0.000 0.214 91 D C 0.423 176.746 176.300 0.039 0.000 1.063 91 D CA 0.802 54.809 54.000 0.012 0.000 0.847 91 D CB -0.285 40.522 40.800 0.012 0.000 0.933 91 D HN 0.382 nan 8.370 nan 0.000 0.513 92 T N -0.538 114.051 114.554 0.060 0.000 2.925 92 T HA 0.224 4.570 4.350 -0.007 0.000 0.285 92 T C 0.881 175.628 174.700 0.078 0.000 1.021 92 T CA -0.870 61.312 62.100 0.137 0.000 1.042 92 T CB 1.598 70.623 68.868 0.262 0.000 1.037 92 T HN -0.079 nan 8.240 nan 0.000 0.481 93 N N 0.404 119.132 118.700 0.048 0.000 2.461 93 N HA 0.017 4.753 4.740 -0.007 0.000 0.188 93 N C 0.095 175.628 175.510 0.038 0.000 1.134 93 N CA -0.204 52.817 53.050 -0.049 0.000 0.878 93 N CB -0.757 37.621 38.487 -0.181 0.000 0.972 93 N HN 0.610 nan 8.380 nan 0.000 0.456 94 T N 1.428 116.071 114.554 0.148 0.000 2.933 94 T HA -0.025 4.321 4.350 -0.007 0.000 0.306 94 T C 0.154 174.962 174.700 0.179 0.000 1.045 94 T CA 0.197 62.426 62.100 0.216 0.000 1.143 94 T CB 0.589 69.590 68.868 0.221 0.000 1.003 94 T HN 0.362 nan 8.240 nan 0.000 0.540 95 R N 1.088 121.749 120.500 0.268 0.000 2.651 95 R HA 0.581 4.917 4.340 -0.007 0.000 0.278 95 R C -1.021 175.307 176.300 0.046 0.000 1.010 95 R CA -0.824 55.362 56.100 0.144 0.000 0.896 95 R CB 1.267 31.730 30.300 0.272 0.000 1.211 95 R HN 0.697 nan 8.270 nan 0.000 0.456 96 A N 4.267 126.948 122.820 -0.232 0.000 2.484 96 A HA 0.173 4.489 4.320 -0.007 0.000 0.268 96 A C 0.357 177.873 177.584 -0.112 0.000 1.114 96 A CA -0.083 51.606 52.037 -0.580 0.000 0.780 96 A CB 0.053 18.153 19.000 -1.500 0.000 1.061 96 A HN 0.750 nan 8.150 nan 0.000 0.505 97 I N 1.731 122.400 120.570 0.165 0.000 3.883 97 I HA 0.382 4.548 4.170 -0.007 0.000 0.305 97 I C -0.223 176.056 176.117 0.271 0.000 1.247 97 I CA 0.482 61.850 61.300 0.114 0.000 1.350 97 I CB 0.251 38.086 38.000 -0.275 0.000 1.194 97 I HN 0.628 nan 8.210 nan 0.000 0.441 98 F N 0.455 120.543 119.950 0.231 0.000 2.613 98 F HA 0.684 5.207 4.527 -0.006 0.000 0.310 98 F C -1.874 174.077 175.800 0.252 0.000 1.085 98 F CA -1.096 56.957 58.000 0.087 0.000 0.945 98 F CB 1.576 40.458 39.000 -0.196 0.000 1.298 98 F HN -0.307 nan 8.300 nan 0.000 0.455 99 L N 5.048 125.608 121.223 -1.105 0.000 2.472 99 L HA 0.737 5.073 4.340 -0.007 0.000 0.260 99 L C -2.208 174.200 176.870 -0.770 0.000 0.963 99 L CA -0.793 53.697 54.840 -0.582 0.000 0.829 99 L CB 1.942 44.057 42.059 0.094 0.000 1.348 99 L HN 0.668 nan 8.230 nan 0.000 0.408 100 L N 3.774 124.852 121.223 -0.242 0.000 2.409 100 L HA 0.914 5.250 4.340 -0.007 0.000 0.272 100 L C -0.973 176.080 176.870 0.305 0.000 0.980 100 L CA -0.275 54.622 54.840 0.095 0.000 0.826 100 L CB 1.786 43.970 42.059 0.208 0.000 1.268 100 L HN 0.736 nan 8.230 nan 0.000 0.407 101 A N 4.578 127.628 122.820 0.382 0.000 2.258 101 A HA 0.850 5.166 4.320 -0.007 0.000 0.316 101 A C 0.129 177.980 177.584 0.445 0.000 1.279 101 A CA -0.098 52.190 52.037 0.418 0.000 0.876 101 A CB 0.623 19.944 19.000 0.535 0.000 1.170 101 A HN 1.140 nan 8.150 nan 0.000 0.520 102 A N 2.532 125.615 122.820 0.439 0.000 2.531 102 A HA 0.327 4.643 4.320 -0.007 0.000 0.236 102 A C 0.847 178.583 177.584 0.253 0.000 1.062 102 A CA 0.197 52.373 52.037 0.231 0.000 0.760 102 A CB 0.090 19.138 19.000 0.080 0.000 0.995 102 A HN 0.837 nan 8.150 nan 0.000 0.501 103 K N 0.578 121.074 120.400 0.160 0.000 2.374 103 K HA 0.071 4.387 4.320 -0.007 0.000 0.196 103 K C 0.032 176.751 176.600 0.198 0.000 1.023 103 K CA 0.287 56.736 56.287 0.270 0.000 1.103 103 K CB 0.286 32.941 32.500 0.259 0.000 0.848 103 K HN 0.777 nan 8.250 nan 0.000 0.528 104 Q N 0.609 120.346 119.800 -0.105 0.000 2.351 104 Q HA 0.363 4.699 4.340 -0.007 0.000 0.273 104 Q C -2.766 172.699 176.000 -0.892 0.000 1.077 104 Q CA -2.654 52.945 55.803 -0.341 0.000 0.843 104 Q CB 1.013 29.590 28.738 -0.268 0.000 1.367 104 Q HN -0.177 nan 8.270 nan 0.000 0.449 105 P HA -0.027 nan 4.420 nan 0.000 0.266 105 P C -1.877 175.089 177.300 -0.557 0.000 1.193 105 P CA -0.494 61.973 63.100 -1.055 0.000 0.770 105 P CB 0.108 31.490 31.700 -0.530 0.000 0.836 106 P HA 0.053 nan 4.420 nan 0.000 0.253 106 P C -0.623 176.562 177.300 -0.191 0.000 1.459 106 P CA -0.210 62.706 63.100 -0.306 0.000 0.908 106 P CB -0.330 31.295 31.700 -0.124 0.000 1.470 107 Y N -2.209 118.052 120.300 -0.066 0.000 3.825 107 Y HA -0.265 4.281 4.550 -0.007 0.000 0.221 107 Y C 1.070 176.984 175.900 0.023 0.000 1.195 107 Y CA -0.181 57.897 58.100 -0.036 0.000 1.699 107 Y CB -2.547 35.869 38.460 -0.073 0.000 1.531 107 Y HN 0.217 nan 8.280 nan 0.000 0.640 108 A N -0.064 122.811 122.820 0.091 0.000 2.386 108 A HA 0.579 4.895 4.320 -0.007 0.000 0.246 108 A C 0.210 177.756 177.584 -0.062 0.000 1.089 108 A CA 0.012 52.016 52.037 -0.055 0.000 0.790 108 A CB 0.512 19.375 19.000 -0.229 0.000 1.042 108 A HN 0.265 nan 8.150 nan 0.000 0.497 109 V N 0.819 120.554 119.914 -0.299 0.000 2.495 109 V HA 0.405 4.521 4.120 -0.007 0.000 0.298 109 V C -1.392 174.468 176.094 -0.390 0.000 1.031 109 V CA -0.246 61.921 62.300 -0.222 0.000 0.871 109 V CB 1.166 32.747 31.823 -0.404 0.000 0.988 109 V HN 0.691 nan 8.190 nan 0.000 0.432 110 Y N 2.901 123.184 120.300 -0.028 0.000 2.328 110 Y HA 0.782 5.328 4.550 -0.006 0.000 0.337 110 Y C 0.388 176.191 175.900 -0.161 0.000 0.966 110 Y CA -0.591 57.481 58.100 -0.047 0.000 1.136 110 Y CB 1.839 40.297 38.460 -0.003 0.000 1.170 110 Y HN 0.717 nan 8.280 nan 0.000 0.470 111 A N 3.396 126.093 122.820 -0.206 0.000 2.413 111 A HA 0.742 5.058 4.320 -0.007 0.000 0.307 111 A C -1.015 176.436 177.584 -0.223 0.000 1.087 111 A CA -0.988 50.727 52.037 -0.536 0.000 0.750 111 A CB 1.169 19.185 19.000 -1.641 0.000 1.296 111 A HN 0.753 nan 8.150 nan 0.000 0.423 112 N N 2.518 121.264 118.700 0.077 0.000 2.399 112 N HA 0.457 5.193 4.740 -0.007 0.000 0.280 112 N C -3.066 172.771 175.510 0.545 0.000 1.008 112 N CA -1.048 52.179 53.050 0.295 0.000 0.894 112 N CB 2.587 41.210 38.487 0.227 0.000 1.273 112 N HN 0.444 nan 8.380 nan 0.000 0.486 113 P HA 0.383 nan 4.420 nan 0.000 0.276 113 P C -1.014 176.461 177.300 0.292 0.000 1.261 113 P CA -0.245 63.099 63.100 0.407 0.000 0.800 113 P CB 1.197 33.109 31.700 0.353 0.000 1.066 114 F N -0.027 119.927 119.950 0.008 0.000 2.664 114 F HA 0.470 4.993 4.527 -0.007 0.000 0.317 114 F C -0.077 175.661 175.800 -0.104 0.000 1.108 114 F CA -0.150 57.738 58.000 -0.188 0.000 0.957 114 F CB 0.941 39.663 39.000 -0.463 0.000 1.365 114 F HN 0.504 nan 8.300 nan 0.000 0.475 115 Y N -0.457 119.433 120.300 -0.683 0.000 2.925 115 Y HA -0.294 4.253 4.550 -0.006 0.000 0.464 115 Y C 0.026 175.713 175.900 -0.355 0.000 1.216 115 Y CA -0.023 57.821 58.100 -0.428 0.000 2.432 115 Y CB -0.989 37.410 38.460 -0.102 0.000 1.253 115 Y HN 0.447 nan 8.280 nan 0.000 0.636 116 K N 1.171 121.500 120.400 -0.117 0.000 2.219 116 K HA 0.355 4.671 4.320 -0.007 0.000 0.258 116 K C -0.456 175.928 176.600 -0.361 0.000 1.008 116 K CA 0.177 56.177 56.287 -0.479 0.000 0.928 116 K CB -0.139 31.837 32.500 -0.874 0.000 0.983 116 K HN 0.473 nan 8.250 nan 0.000 0.484 117 F N -0.567 119.285 119.950 -0.163 0.000 3.067 117 F HA -0.281 4.242 4.527 -0.006 0.000 0.279 117 F C 0.581 176.381 175.800 0.001 0.000 0.945 117 F CA 0.306 58.161 58.000 -0.241 0.000 0.948 117 F CB -1.578 37.173 39.000 -0.415 0.000 0.898 117 F HN 0.614 nan 8.300 nan 0.000 0.746 118 A N 0.075 122.959 122.820 0.106 0.000 2.594 118 A HA 0.604 4.920 4.320 -0.007 0.000 0.287 118 A C 1.658 179.311 177.584 0.114 0.000 1.227 118 A CA 0.358 52.470 52.037 0.125 0.000 0.952 118 A CB -0.217 18.784 19.000 0.002 0.000 1.161 118 A HN 0.610 nan 8.150 nan 0.000 0.524 119 G N -0.575 108.329 108.800 0.173 0.000 3.094 119 G HA2 0.299 4.255 3.960 -0.007 0.000 0.208 119 G HA3 0.299 4.255 3.960 -0.007 0.000 0.208 119 G C -0.067 174.668 174.900 -0.275 0.000 1.189 119 G CA 0.612 45.702 45.100 -0.017 0.000 0.856 119 G HN 0.397 nan 8.290 nan 0.000 0.510 120 Y N -1.712 118.610 120.300 0.036 0.000 2.581 120 Y HA 0.613 5.160 4.550 -0.006 0.000 0.345 120 Y C 0.572 176.347 175.900 -0.208 0.000 1.036 120 Y CA -1.174 56.854 58.100 -0.120 0.000 1.042 120 Y CB 1.488 39.873 38.460 -0.125 0.000 1.289 120 Y HN 0.062 nan 8.280 nan 0.000 0.471 121 G N 0.545 108.964 108.800 -0.635 0.000 2.410 121 G HA2 0.528 4.484 3.960 -0.007 0.000 0.330 121 G HA3 0.528 4.484 3.960 -0.007 0.000 0.330 121 G C -1.241 173.368 174.900 -0.484 0.000 1.142 121 G CA -1.010 43.642 45.100 -0.747 0.000 0.902 121 G HN 0.698 nan 8.290 nan 0.000 0.491 122 N N -0.063 118.497 118.700 -0.234 0.000 2.407 122 N HA 0.454 5.190 4.740 -0.007 0.000 0.277 122 N C -1.045 174.227 175.510 -0.397 0.000 0.995 122 N CA -0.583 52.276 53.050 -0.320 0.000 0.903 122 N CB 2.747 41.056 38.487 -0.297 0.000 1.218 122 N HN 0.185 nan 8.380 nan 0.000 0.487 123 V N 3.121 122.747 119.914 -0.480 0.000 2.435 123 V HA 0.495 4.611 4.120 -0.007 0.000 0.290 123 V C -0.719 174.919 176.094 -0.760 0.000 1.030 123 V CA -0.482 61.495 62.300 -0.539 0.000 0.881 123 V CB 0.635 32.232 31.823 -0.377 0.000 0.983 123 V HN 0.518 nan 8.190 nan 0.000 0.445 124 F N 2.155 121.832 119.950 -0.455 0.000 2.520 124 F HA 0.601 5.124 4.527 -0.007 0.000 0.322 124 F C 0.702 176.303 175.800 -0.332 0.000 1.103 124 F CA -0.455 57.316 58.000 -0.382 0.000 0.926 124 F CB 2.264 41.006 39.000 -0.429 0.000 1.154 124 F HN 0.548 nan 8.300 nan 0.000 0.453 125 S N 1.607 117.264 115.700 -0.072 0.000 2.693 125 S HA 0.869 5.335 4.470 -0.007 0.000 0.276 125 S C -0.530 174.067 174.600 -0.006 0.000 1.192 125 S CA -0.674 57.492 58.200 -0.056 0.000 0.994 125 S CB 1.671 64.844 63.200 -0.044 0.000 1.012 125 S HN 0.687 nan 8.310 nan 0.000 0.550 126 V N -1.197 118.737 119.914 0.033 0.000 3.001 126 V HA 0.852 4.968 4.120 -0.007 0.000 0.314 126 V C 0.297 176.449 176.094 0.098 0.000 1.099 126 V CA -0.631 61.716 62.300 0.078 0.000 0.989 126 V CB 1.100 33.004 31.823 0.136 0.000 1.040 126 V HN 1.217 nan 8.190 nan 0.000 0.434 127 S N 1.129 116.893 115.700 0.107 0.000 2.626 127 S HA 0.471 4.937 4.470 -0.007 0.000 0.257 127 S C 1.375 176.038 174.600 0.105 0.000 1.288 127 S CA 0.577 58.833 58.200 0.093 0.000 0.980 127 S CB 0.846 64.096 63.200 0.084 0.000 0.975 127 S HN 1.778 nan 8.310 nan 0.000 0.577 128 E N -0.261 119.990 120.200 0.086 0.000 2.267 128 E HA -0.086 4.260 4.350 -0.007 0.000 0.197 128 E C 1.960 178.612 176.600 0.088 0.000 0.998 128 E CA 1.742 58.195 56.400 0.088 0.000 0.830 128 E CB -1.554 28.186 29.700 0.067 0.000 0.751 128 E HN 0.943 nan 8.360 nan 0.000 0.491 129 T N -4.991 109.614 114.554 0.085 0.000 3.107 129 T HA 0.426 4.772 4.350 -0.007 0.000 0.249 129 T C 1.779 176.544 174.700 0.108 0.000 1.096 129 T CA 1.094 63.241 62.100 0.078 0.000 1.012 129 T CB 0.380 69.286 68.868 0.064 0.000 0.977 129 T HN 1.420 nan 8.240 nan 0.000 0.527 130 G N 1.292 110.182 108.800 0.151 0.000 2.141 130 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.231 130 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.231 130 G C -0.122 174.957 174.900 0.299 0.000 0.984 130 G CA 0.084 45.323 45.100 0.232 0.000 0.660 130 G HN 0.809 nan 8.290 nan 0.000 0.525 131 K N 0.562 121.088 120.400 0.210 0.000 2.218 131 K HA 0.538 4.854 4.320 -0.007 0.000 0.276 131 K C 0.917 177.637 176.600 0.200 0.000 1.022 131 K CA -0.851 55.565 56.287 0.215 0.000 0.946 131 K CB 0.249 32.823 32.500 0.122 0.000 1.000 131 K HN 0.160 nan 8.250 nan 0.000 0.468 132 L N 4.298 125.644 121.223 0.205 0.000 2.654 132 L HA -0.083 4.253 4.340 -0.007 0.000 0.271 132 L C 1.237 178.169 176.870 0.103 0.000 1.169 132 L CA 0.048 54.906 54.840 0.029 0.000 0.947 132 L CB 0.406 42.411 42.059 -0.089 0.000 1.232 132 L HN 0.835 nan 8.230 nan 0.000 0.486 133 E N 4.370 124.597 120.200 0.047 0.000 2.035 133 E HA 0.053 4.399 4.350 -0.007 0.000 0.191 133 E C 0.211 176.862 176.600 0.085 0.000 0.966 133 E CA 0.947 57.401 56.400 0.089 0.000 0.823 133 E CB 0.419 30.156 29.700 0.063 0.000 0.791 133 E HN 0.494 nan 8.360 nan 0.000 0.459 134 K N -0.233 120.183 120.400 0.026 0.000 2.527 134 K HA 0.244 4.560 4.320 -0.007 0.000 0.260 134 K C -1.424 175.139 176.600 -0.062 0.000 0.937 134 K CA -0.776 55.526 56.287 0.025 0.000 0.826 134 K CB 1.204 33.716 32.500 0.020 0.000 1.359 134 K HN 0.034 nan 8.250 nan 0.000 0.434 135 N N 3.694 122.299 118.700 -0.157 0.000 2.402 135 N HA 0.015 4.751 4.740 -0.007 0.000 0.259 135 N C 0.697 176.006 175.510 -0.336 0.000 1.167 135 N CA -0.012 52.692 53.050 -0.577 0.000 0.949 135 N CB 0.956 39.142 38.487 -0.501 0.000 1.212 135 N HN 0.520 nan 8.380 nan 0.000 0.493 136 V N 1.137 120.857 119.914 -0.323 0.000 3.129 136 V HA 0.143 4.259 4.120 -0.007 0.000 0.259 136 V C 0.612 176.597 176.094 -0.181 0.000 1.116 136 V CA 0.588 62.769 62.300 -0.200 0.000 1.127 136 V CB -0.740 30.985 31.823 -0.163 0.000 0.742 136 V HN 0.716 nan 8.190 nan 0.000 0.474 137 Q N 0.364 120.025 119.800 -0.232 0.000 2.438 137 Q HA 0.359 4.695 4.340 -0.007 0.000 0.272 137 Q C -2.045 173.881 176.000 -0.123 0.000 0.994 137 Q CA -0.565 55.158 55.803 -0.134 0.000 0.887 137 Q CB 1.835 30.532 28.738 -0.068 0.000 1.432 137 Q HN 0.418 nan 8.270 nan 0.000 0.392 138 N N 3.654 122.320 118.700 -0.057 0.000 2.696 138 N HA 0.213 4.950 4.740 -0.007 0.000 0.246 138 N C -1.460 174.111 175.510 0.102 0.000 1.057 138 N CA -0.160 52.866 53.050 -0.041 0.000 0.867 138 N CB 0.676 39.100 38.487 -0.105 0.000 1.141 138 N HN 0.480 nan 8.380 nan 0.000 0.517 139 Y N 0.068 120.341 120.300 -0.046 0.000 2.299 139 Y HA 0.411 4.957 4.550 -0.007 0.000 0.326 139 Y C 0.493 176.244 175.900 -0.248 0.000 1.164 139 Y CA -1.037 56.981 58.100 -0.137 0.000 1.234 139 Y CB 0.671 38.971 38.460 -0.267 0.000 1.219 139 Y HN 0.232 nan 8.280 nan 0.000 0.497 140 E N 2.268 122.326 120.200 -0.237 0.000 2.248 140 E HA 0.273 4.619 4.350 -0.007 0.000 0.272 140 E C -1.050 175.185 176.600 -0.608 0.000 1.008 140 E CA -0.687 55.343 56.400 -0.615 0.000 0.856 140 E CB 1.351 30.688 29.700 -0.605 0.000 1.120 140 E HN 0.849 nan 8.360 nan 0.000 0.397 141 Y N 0.328 120.261 120.300 -0.611 0.000 2.793 141 Y HA 0.104 4.650 4.550 -0.007 0.000 0.166 141 Y C 0.578 176.260 175.900 -0.364 0.000 0.919 141 Y CA -0.106 57.513 58.100 -0.802 0.000 1.564 141 Y CB 0.581 38.498 38.460 -0.906 0.000 1.125 141 Y HN 0.582 nan 8.280 nan 0.000 0.432 142 Q N -1.044 118.768 119.800 0.019 0.000 2.418 142 Q HA 0.462 4.798 4.340 -0.007 0.000 0.282 142 Q C 0.121 176.138 176.000 0.028 0.000 1.044 142 Q CA -0.048 55.806 55.803 0.086 0.000 0.813 142 Q CB 1.730 30.622 28.738 0.255 0.000 1.428 142 Q HN 0.430 nan 8.270 nan 0.000 0.402 143 E N 1.813 122.037 120.200 0.040 0.000 2.187 143 E HA -0.313 4.033 4.350 -0.007 0.000 0.199 143 E C 1.338 177.948 176.600 0.017 0.000 1.004 143 E CA 2.290 58.725 56.400 0.058 0.000 0.813 143 E CB -0.706 29.045 29.700 0.085 0.000 0.736 143 E HN 0.703 nan 8.360 nan 0.000 0.468 144 N N -0.135 118.576 118.700 0.019 0.000 2.331 144 N HA -0.045 4.691 4.740 -0.007 0.000 0.180 144 N C 0.464 175.948 175.510 -0.043 0.000 1.019 144 N CA 0.935 53.979 53.050 -0.011 0.000 0.881 144 N CB -0.436 38.068 38.487 0.029 0.000 0.972 144 N HN 0.415 nan 8.380 nan 0.000 0.435 145 T N -0.581 113.963 114.554 -0.017 0.000 2.939 145 T HA 0.339 4.685 4.350 -0.007 0.000 0.319 145 T C 0.505 175.102 174.700 -0.173 0.000 1.082 145 T CA 0.670 62.727 62.100 -0.071 0.000 1.133 145 T CB 0.728 69.513 68.868 -0.138 0.000 1.019 145 T HN 0.327 nan 8.240 nan 0.000 0.548 146 G N 2.825 111.523 108.800 -0.169 0.000 3.594 146 G HA2 0.424 4.380 3.960 -0.007 0.000 0.295 146 G HA3 0.424 4.380 3.960 -0.007 0.000 0.295 146 G C -0.456 174.515 174.900 0.118 0.000 1.576 146 G CA -0.608 44.380 45.100 -0.186 0.000 0.661 146 G HN 0.552 nan 8.290 nan 0.000 0.452 147 I N 1.786 122.338 120.570 -0.029 0.000 2.556 147 I HA 0.183 4.349 4.170 -0.007 0.000 0.284 147 I C 0.821 176.991 176.117 0.089 0.000 1.114 147 I CA -0.080 61.184 61.300 -0.061 0.000 1.418 147 I CB 1.018 38.845 38.000 -0.289 0.000 1.394 147 I HN 0.421 nan 8.210 nan 0.000 0.552 148 H N 4.256 123.273 119.070 -0.087 0.000 2.893 148 H HA 0.406 4.958 4.556 -0.006 0.000 0.270 148 H C 0.362 175.377 175.328 -0.522 0.000 1.095 148 H CA 0.369 56.275 56.048 -0.236 0.000 1.186 148 H CB 1.335 30.923 29.762 -0.291 0.000 1.562 148 H HN 0.744 nan 8.280 nan 0.000 0.536 152 F N 4.227 124.247 119.950 0.116 0.000 2.378 152 F HA 0.510 5.033 4.527 -0.007 0.000 0.325 152 F C 0.884 176.799 175.800 0.193 0.000 1.097 152 F CA 0.122 58.181 58.000 0.098 0.000 1.079 152 F CB 1.042 40.050 39.000 0.014 0.000 1.240 152 F HN 0.737 nan 8.300 nan 0.000 0.519 153 D N 1.869 122.560 120.400 0.485 0.000 2.377 153 D HA 0.103 4.739 4.640 -0.007 0.000 0.245 153 D C -2.214 174.239 176.300 0.256 0.000 1.196 153 D CA -1.460 52.762 54.000 0.370 0.000 0.962 153 D CB 1.033 42.083 40.800 0.417 0.000 1.127 153 D HN 0.176 nan 8.370 nan 0.000 0.471 154 P HA -0.127 nan 4.420 nan 0.000 0.218 154 P C 1.155 178.505 177.300 0.084 0.000 1.146 154 P CA 1.513 64.688 63.100 0.126 0.000 0.820 154 P CB 0.067 31.829 31.700 0.103 0.000 0.778 155 T N -1.479 113.128 114.554 0.088 0.000 3.067 155 T HA -0.005 4.341 4.350 -0.007 0.000 0.261 155 T C 0.433 175.092 174.700 -0.067 0.000 1.110 155 T CA 0.215 62.331 62.100 0.027 0.000 1.113 155 T CB -0.515 68.390 68.868 0.061 0.000 0.917 155 T HN 0.260 nan 8.240 nan 0.000 0.499 156 E N 0.282 120.442 120.200 -0.067 0.000 2.358 156 E HA -0.155 4.191 4.350 -0.007 0.000 0.246 156 E C 0.126 176.576 176.600 -0.250 0.000 1.127 156 E CA 0.616 56.812 56.400 -0.340 0.000 0.726 156 E CB -1.834 27.454 29.700 -0.686 0.000 1.272 156 E HN 0.437 nan 8.360 nan 0.000 0.390 157 T N -1.468 113.026 114.554 -0.101 0.000 2.969 157 T HA 0.118 4.464 4.350 -0.007 0.000 0.250 157 T C -0.080 174.204 174.700 -0.694 0.000 1.021 157 T CA 0.478 62.368 62.100 -0.350 0.000 1.003 157 T CB 0.304 68.987 68.868 -0.308 0.000 1.040 157 T HN 0.196 nan 8.240 nan 0.000 0.492 158 Y N 0.732 121.015 120.300 -0.028 0.000 2.406 158 Y HA 0.660 5.206 4.550 -0.006 0.000 0.340 158 Y C -0.886 174.830 175.900 -0.305 0.000 0.975 158 Y CA -1.537 56.434 58.100 -0.216 0.000 1.056 158 Y CB 1.662 39.955 38.460 -0.278 0.000 1.210 158 Y HN -0.050 nan 8.280 nan 0.000 0.448 159 L N 4.358 125.318 121.223 -0.439 0.000 2.313 159 L HA 0.586 4.922 4.340 -0.007 0.000 0.283 159 L C -1.864 174.654 176.870 -0.587 0.000 1.013 159 L CA -0.906 53.554 54.840 -0.634 0.000 0.816 159 L CB 0.439 42.035 42.059 -0.770 0.000 1.236 159 L HN 0.480 nan 8.230 nan 0.000 0.419 160 Y N 2.659 122.892 120.300 -0.111 0.000 2.352 160 Y HA 0.669 5.216 4.550 -0.006 0.000 0.339 160 Y C 0.300 176.178 175.900 -0.037 0.000 0.992 160 Y CA -0.501 57.588 58.100 -0.018 0.000 1.100 160 Y CB 2.047 40.472 38.460 -0.057 0.000 1.192 160 Y HN 0.557 nan 8.280 nan 0.000 0.458 161 S N 1.715 117.541 115.700 0.210 0.000 2.500 161 S HA 0.748 5.214 4.470 -0.007 0.000 0.301 161 S C -0.636 174.036 174.600 0.121 0.000 1.092 161 S CA -0.970 57.308 58.200 0.130 0.000 1.030 161 S CB 1.573 64.903 63.200 0.216 0.000 1.031 161 S HN 0.743 nan 8.310 nan 0.000 0.483 162 A N 2.207 125.012 122.820 -0.026 0.000 2.316 162 A HA 0.434 4.750 4.320 -0.007 0.000 0.311 162 A C -0.380 177.227 177.584 0.038 0.000 1.339 162 A CA -0.469 51.561 52.037 -0.011 0.000 0.960 162 A CB -0.027 18.926 19.000 -0.079 0.000 1.152 162 A HN 0.682 nan 8.150 nan 0.000 0.547 163 D N 3.413 123.881 120.400 0.112 0.000 2.428 163 D HA 0.168 4.804 4.640 -0.007 0.000 0.221 163 D C 0.927 177.283 176.300 0.093 0.000 1.123 163 D CA -0.174 53.899 54.000 0.122 0.000 0.869 163 D CB 0.815 41.798 40.800 0.306 0.000 1.032 163 D HN 0.520 nan 8.370 nan 0.000 0.506 164 L N 3.253 124.554 121.223 0.130 0.000 2.005 164 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 164 L C 2.219 179.083 176.870 -0.010 0.000 1.072 164 L CA 1.703 56.624 54.840 0.135 0.000 0.744 164 L CB -0.162 42.072 42.059 0.292 0.000 0.895 164 L HN 0.458 nan 8.230 nan 0.000 0.433 165 T N -3.136 111.395 114.554 -0.038 0.000 3.023 165 T HA 0.066 4.412 4.350 -0.007 0.000 0.266 165 T C 1.520 176.150 174.700 -0.117 0.000 1.093 165 T CA 0.619 62.628 62.100 -0.152 0.000 1.129 165 T CB -0.237 68.514 68.868 -0.195 0.000 0.899 165 T HN 0.355 nan 8.240 nan 0.000 0.491 166 A N 1.284 124.083 122.820 -0.036 0.000 2.275 166 A HA 0.369 4.685 4.320 -0.007 0.000 0.212 166 A C 0.987 178.560 177.584 -0.018 0.000 1.201 166 A CA 0.198 52.237 52.037 0.003 0.000 0.843 166 A CB -0.782 18.287 19.000 0.115 0.000 0.873 166 A HN 0.515 nan 8.150 nan 0.000 0.492 167 N N -0.576 118.108 118.700 -0.026 0.000 2.714 167 N HA -0.189 4.547 4.740 -0.007 0.000 0.253 167 N C -0.372 175.118 175.510 -0.034 0.000 1.024 167 N CA 1.539 54.590 53.050 0.002 0.000 0.726 167 N CB -1.215 37.290 38.487 0.030 0.000 0.908 167 N HN 0.837 nan 8.380 nan 0.000 0.542 168 K N -1.155 119.212 120.400 -0.056 0.000 2.533 168 K HA 0.655 4.971 4.320 -0.007 0.000 0.284 168 K C -1.145 175.364 176.600 -0.153 0.000 1.025 168 K CA -1.110 55.078 56.287 -0.164 0.000 0.900 168 K CB 1.118 33.417 32.500 -0.336 0.000 1.519 168 K HN -0.005 nan 8.250 nan 0.000 0.432 169 L N 1.177 122.261 121.223 -0.232 0.000 2.333 169 L HA 0.547 4.883 4.340 -0.007 0.000 0.280 169 L C -1.321 175.475 176.870 -0.124 0.000 1.004 169 L CA -0.663 54.099 54.840 -0.129 0.000 0.820 169 L CB 1.028 42.943 42.059 -0.239 0.000 1.247 169 L HN 0.564 nan 8.230 nan 0.000 0.416 170 W N 1.425 122.772 121.300 0.078 0.000 2.578 170 W HA 0.593 5.250 4.660 -0.006 0.000 0.346 170 W C -0.085 176.512 176.519 0.130 0.000 1.075 170 W CA -0.356 57.077 57.345 0.147 0.000 1.233 170 W CB 1.961 31.639 29.460 0.363 0.000 1.358 170 W HN 0.221 nan 8.180 nan 0.000 0.574 171 T N 1.680 116.405 114.554 0.285 0.000 2.841 171 T HA 0.392 4.738 4.350 -0.007 0.000 0.285 171 T C -1.339 173.312 174.700 -0.081 0.000 0.991 171 T CA -0.629 61.499 62.100 0.047 0.000 0.966 171 T CB 0.759 69.661 68.868 0.056 0.000 0.962 171 T HN 0.229 nan 8.240 nan 0.000 0.438 172 H N 0.482 119.463 119.070 -0.149 0.000 2.747 172 H HA 0.749 5.301 4.556 -0.007 0.000 0.371 172 H C 0.474 175.679 175.328 -0.205 0.000 1.161 172 H CA -0.511 55.431 56.048 -0.176 0.000 1.167 172 H CB 1.017 30.581 29.762 -0.330 0.000 1.732 172 H HN 0.686 nan 8.280 nan 0.000 0.544 173 R N 1.645 122.061 120.500 -0.139 0.000 2.368 173 R HA 0.436 4.773 4.340 -0.007 0.000 0.302 173 R C -0.352 175.756 176.300 -0.319 0.000 1.002 173 R CA -0.923 54.946 56.100 -0.385 0.000 0.929 173 R CB 0.449 30.582 30.300 -0.278 0.000 1.073 173 R HN 0.670 nan 8.270 nan 0.000 0.464 174 K N 3.654 123.827 120.400 -0.379 0.000 2.253 174 K HA 0.350 4.666 4.320 -0.007 0.000 0.277 174 K C -0.536 175.941 176.600 -0.204 0.000 1.053 174 K CA -0.264 55.901 56.287 -0.204 0.000 0.892 174 K CB 0.544 32.982 32.500 -0.103 0.000 1.102 174 K HN 0.597 nan 8.250 nan 0.000 0.469 175 L N 2.721 123.859 121.223 -0.142 0.000 2.476 175 L HA 0.122 4.458 4.340 -0.007 0.000 0.255 175 L C 1.730 178.535 176.870 -0.108 0.000 1.218 175 L CA -0.188 54.578 54.840 -0.123 0.000 0.819 175 L CB 0.597 42.600 42.059 -0.093 0.000 1.119 175 L HN 0.788 nan 8.230 nan 0.000 0.485 176 A N 0.449 123.209 122.820 -0.100 0.000 2.019 176 A HA -0.169 4.147 4.320 -0.007 0.000 0.219 176 A C 2.280 179.813 177.584 -0.086 0.000 1.164 176 A CA 1.813 53.792 52.037 -0.097 0.000 0.644 176 A CB -0.746 18.204 19.000 -0.082 0.000 0.805 176 A HN 0.885 nan 8.150 nan 0.000 0.449 177 S N -2.024 113.634 115.700 -0.071 0.000 2.474 177 S HA 0.277 4.743 4.470 -0.007 0.000 0.235 177 S C 1.598 176.163 174.600 -0.059 0.000 0.997 177 S CA 1.404 59.566 58.200 -0.063 0.000 0.949 177 S CB -0.315 62.850 63.200 -0.057 0.000 0.766 177 S HN 1.889 nan 8.310 nan 0.000 0.517 178 G N 0.473 109.248 108.800 -0.041 0.000 2.238 178 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 178 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 178 G C -0.147 174.794 174.900 0.069 0.000 0.996 178 G CA -0.017 45.099 45.100 0.027 0.000 0.632 178 G HN 0.593 nan 8.290 nan 0.000 0.503 179 E N 0.430 120.619 120.200 -0.018 0.000 2.392 179 E HA 0.491 4.837 4.350 -0.007 0.000 0.256 179 E C 0.718 177.279 176.600 -0.065 0.000 1.145 179 E CA 0.123 56.497 56.400 -0.042 0.000 0.929 179 E CB 1.905 31.564 29.700 -0.068 0.000 0.998 179 E HN 0.844 nan 8.360 nan 0.000 0.442 180 V N -1.761 118.060 119.914 -0.155 0.000 3.177 180 V HA 0.644 4.760 4.120 -0.007 0.000 0.319 180 V C -0.499 175.496 176.094 -0.165 0.000 1.125 180 V CA -0.730 61.433 62.300 -0.229 0.000 1.029 180 V CB 1.802 33.318 31.823 -0.512 0.000 1.119 180 V HN 0.853 nan 8.190 nan 0.000 0.452 181 E N 1.185 121.329 120.200 -0.094 0.000 2.321 181 E HA 0.422 4.768 4.350 -0.007 0.000 0.281 181 E C -1.629 174.916 176.600 -0.092 0.000 0.910 181 E CA -0.922 55.445 56.400 -0.055 0.000 0.770 181 E CB 2.287 31.942 29.700 -0.076 0.000 1.225 181 E HN 0.958 nan 8.360 nan 0.000 0.417 182 L N 4.591 125.716 121.223 -0.164 0.000 2.490 182 L HA 0.079 4.415 4.340 -0.007 0.000 0.274 182 L C -0.263 176.469 176.870 -0.230 0.000 1.201 182 L CA 0.712 55.286 54.840 -0.443 0.000 0.869 182 L CB 1.331 43.254 42.059 -0.226 0.000 1.123 182 L HN 0.664 nan 8.230 nan 0.000 0.484 183 V N 3.525 123.300 119.914 -0.232 0.000 2.911 183 V HA 0.635 4.752 4.120 -0.007 0.000 0.237 183 V C 0.864 176.934 176.094 -0.040 0.000 1.156 183 V CA 0.754 63.014 62.300 -0.066 0.000 1.180 183 V CB 0.362 32.194 31.823 0.015 0.000 0.932 183 V HN 1.077 nan 8.190 nan 0.000 0.483 184 G N -0.294 108.485 108.800 -0.034 0.000 2.321 184 G HA2 0.504 4.460 3.960 -0.007 0.000 0.296 184 G HA3 0.504 4.460 3.960 -0.007 0.000 0.296 184 G C -1.191 173.686 174.900 -0.038 0.000 1.287 184 G CA 0.316 45.406 45.100 -0.017 0.000 0.846 184 G HN 0.750 nan 8.290 nan 0.000 0.508 185 S N -2.045 113.547 115.700 -0.179 0.000 2.596 185 S HA 0.849 5.315 4.470 -0.007 0.000 0.270 185 S C -1.306 173.122 174.600 -0.287 0.000 1.155 185 S CA -0.417 57.557 58.200 -0.377 0.000 0.827 185 S CB 1.800 64.398 63.200 -1.002 0.000 1.130 185 S HN 1.759 nan 8.310 nan 0.000 0.467 186 V N 0.937 120.676 119.914 -0.290 0.000 2.841 186 V HA 0.534 4.650 4.120 -0.007 0.000 0.310 186 V C -1.154 174.824 176.094 -0.193 0.000 1.090 186 V CA -0.925 61.266 62.300 -0.182 0.000 0.930 186 V CB 1.907 33.673 31.823 -0.095 0.000 1.014 186 V HN 0.954 nan 8.190 nan 0.000 0.425 187 D N 2.159 122.477 120.400 -0.137 0.000 2.339 187 D HA 0.537 5.173 4.640 -0.007 0.000 0.245 187 D C 0.476 176.729 176.300 -0.079 0.000 1.115 187 D CA 0.191 54.123 54.000 -0.114 0.000 0.917 187 D CB 1.807 42.559 40.800 -0.079 0.000 1.192 187 D HN 0.899 nan 8.370 nan 0.000 0.428 188 A N 2.758 125.538 122.820 -0.067 0.000 2.466 188 A HA 0.218 4.534 4.320 -0.007 0.000 0.238 188 A C -1.262 176.264 177.584 -0.096 0.000 1.074 188 A CA -0.727 51.273 52.037 -0.061 0.000 0.774 188 A CB -0.109 18.876 19.000 -0.025 0.000 1.015 188 A HN 0.365 nan 8.150 nan 0.000 0.498 189 P HA -0.121 nan 4.420 nan 0.000 0.216 189 P C 0.194 177.442 177.300 -0.087 0.000 1.154 189 P CA 1.520 64.486 63.100 -0.224 0.000 0.865 189 P CB 0.214 31.595 31.700 -0.532 0.000 0.789 190 D N -3.132 117.225 120.400 -0.073 0.000 2.457 190 D HA 0.165 4.801 4.640 -0.007 0.000 0.240 190 D C -2.062 174.237 176.300 -0.002 0.000 1.041 190 D CA -2.399 51.583 54.000 -0.030 0.000 0.861 190 D CB 2.078 42.858 40.800 -0.034 0.000 1.394 190 D HN -0.231 nan 8.370 nan 0.000 0.473 191 P HA 0.006 nan 4.420 nan 0.000 0.219 191 P C 1.012 178.369 177.300 0.095 0.000 1.146 191 P CA 0.794 63.928 63.100 0.056 0.000 0.808 191 P CB 0.251 31.977 31.700 0.044 0.000 0.779 192 G N -1.521 107.277 108.800 -0.004 0.000 3.141 192 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.218 192 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.218 192 G C 0.951 175.657 174.900 -0.323 0.000 1.170 192 G CA -0.036 44.969 45.100 -0.159 0.000 0.769 192 G HN 0.128 nan 8.290 nan 0.000 0.546 193 D N 1.036 121.365 120.400 -0.118 0.000 2.084 193 D HA -0.041 4.596 4.640 -0.007 0.000 0.199 193 D C 0.252 176.540 176.300 -0.021 0.000 0.981 193 D CA 0.791 54.740 54.000 -0.085 0.000 0.841 193 D CB -0.255 40.531 40.800 -0.024 0.000 0.997 193 D HN 0.574 nan 8.370 nan 0.000 0.454 194 H N -0.385 118.693 119.070 0.012 0.000 3.194 194 H HA -0.083 4.470 4.556 -0.006 0.000 0.347 194 H C -2.437 172.912 175.328 0.034 0.000 1.106 194 H CA -0.928 55.139 56.048 0.033 0.000 1.110 194 H CB -1.336 28.457 29.762 0.052 0.000 1.586 194 H HN 0.171 nan 8.280 nan 0.000 0.391 195 P HA -0.028 nan 4.420 nan 0.000 0.264 195 P C 0.591 177.944 177.300 0.088 0.000 1.193 195 P CA 0.512 63.661 63.100 0.080 0.000 0.763 195 P CB 0.713 32.431 31.700 0.031 0.000 0.810 196 R N 2.526 123.072 120.500 0.078 0.000 2.412 196 R HA 0.176 4.512 4.340 -0.007 0.000 0.212 196 R C -0.421 175.945 176.300 0.110 0.000 0.878 196 R CA 0.137 56.271 56.100 0.056 0.000 1.022 196 R CB 0.674 30.958 30.300 -0.026 0.000 1.265 196 R HN 0.497 nan 8.270 nan 0.000 0.620 197 W N 0.854 122.066 121.300 -0.147 0.000 3.118 197 W HA 0.441 5.097 4.660 -0.007 0.000 0.328 197 W C -1.677 174.784 176.519 -0.097 0.000 1.239 197 W CA -0.603 56.634 57.345 -0.180 0.000 1.176 197 W CB 2.008 31.369 29.460 -0.166 0.000 1.433 197 W HN -0.229 nan 8.180 nan 0.000 0.562 198 V N 0.493 120.280 119.914 -0.213 0.000 2.808 198 V HA 0.919 5.035 4.120 -0.007 0.000 0.308 198 V C -0.636 175.470 176.094 0.020 0.000 1.099 198 V CA -0.878 61.391 62.300 -0.051 0.000 0.920 198 V CB 0.537 32.286 31.823 -0.124 0.000 1.014 198 V HN 0.749 nan 8.190 nan 0.000 0.425 202 P HA -0.142 nan 4.420 nan 0.000 0.218 202 P C 1.373 178.668 177.300 -0.009 0.000 1.146 202 P CA 2.422 65.409 63.100 -0.188 0.000 0.813 202 P CB 0.052 31.589 31.700 -0.272 0.000 0.778 203 T N -5.342 109.302 114.554 0.150 0.000 2.995 203 T HA 0.135 4.482 4.350 -0.007 0.000 0.269 203 T C 1.706 176.510 174.700 0.173 0.000 1.091 203 T CA 0.941 63.169 62.100 0.213 0.000 1.128 203 T CB -0.996 68.055 68.868 0.305 0.000 0.891 203 T HN 0.244 nan 8.240 nan 0.000 0.492 204 G N 1.473 110.387 108.800 0.190 0.000 2.176 204 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.253 204 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.253 204 G C 0.860 175.800 174.900 0.067 0.000 0.979 204 G CA 0.284 45.460 45.100 0.127 0.000 0.641 204 G HN 0.507 nan 8.290 nan 0.000 0.530 205 N N -0.641 118.119 118.700 0.099 0.000 2.300 205 N HA 0.132 4.869 4.740 -0.007 0.000 0.179 205 N C 0.320 175.674 175.510 -0.259 0.000 1.016 205 N CA 1.040 54.068 53.050 -0.038 0.000 0.876 205 N CB -0.010 38.525 38.487 0.081 0.000 0.979 205 N HN 0.551 nan 8.380 nan 0.000 0.432 206 Y N -0.500 119.724 120.300 -0.126 0.000 2.536 206 Y HA 0.563 5.109 4.550 -0.007 0.000 0.347 206 Y C -0.325 175.293 175.900 -0.471 0.000 1.000 206 Y CA -0.987 56.953 58.100 -0.267 0.000 1.051 206 Y CB 2.228 40.521 38.460 -0.277 0.000 1.259 206 Y HN -0.227 nan 8.280 nan 0.000 0.468 207 L N 2.463 123.434 121.223 -0.420 0.000 2.401 207 L HA 0.669 5.005 4.340 -0.007 0.000 0.266 207 L C -2.101 174.442 176.870 -0.546 0.000 0.991 207 L CA -0.736 53.780 54.840 -0.540 0.000 0.818 207 L CB 1.886 43.675 42.059 -0.450 0.000 1.321 207 L HN 0.651 nan 8.230 nan 0.000 0.413 208 Y N 3.254 123.616 120.300 0.103 0.000 2.341 208 Y HA 0.732 5.278 4.550 -0.007 0.000 0.338 208 Y C 0.218 176.178 175.900 0.101 0.000 0.965 208 Y CA -0.812 57.362 58.100 0.124 0.000 1.108 208 Y CB 1.900 40.392 38.460 0.053 0.000 1.180 208 Y HN 0.635 nan 8.280 nan 0.000 0.458 209 A N 5.100 128.076 122.820 0.260 0.000 2.273 209 A HA 0.610 4.927 4.320 -0.007 0.000 0.315 209 A C -0.784 176.897 177.584 0.162 0.000 1.256 209 A CA -0.634 51.495 52.037 0.152 0.000 0.851 209 A CB 0.475 19.517 19.000 0.071 0.000 1.172 209 A HN 0.941 nan 8.150 nan 0.000 0.508 213 A N 0.925 123.724 122.820 -0.036 0.000 2.016 213 A HA 0.182 4.498 4.320 -0.007 0.000 0.217 213 A C 2.008 179.520 177.584 -0.121 0.000 1.162 213 A CA 1.616 53.574 52.037 -0.132 0.000 0.662 213 A CB -0.537 18.196 19.000 -0.445 0.000 0.812 213 A HN 0.334 nan 8.150 nan 0.000 0.450 214 G N -0.846 107.886 108.800 -0.113 0.000 2.712 214 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.212 214 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.212 214 G C 0.479 175.362 174.900 -0.028 0.000 1.142 214 G CA 0.296 45.352 45.100 -0.073 0.000 0.789 214 G HN 0.468 nan 8.290 nan 0.000 0.535 215 N N 0.084 118.779 118.700 -0.007 0.000 2.667 215 N HA -0.155 4.581 4.740 -0.007 0.000 0.263 215 N C 0.062 175.578 175.510 0.009 0.000 1.038 215 N CA 1.616 54.671 53.050 0.007 0.000 0.749 215 N CB -0.756 37.731 38.487 0.000 0.000 0.892 215 N HN 0.873 nan 8.380 nan 0.000 0.546 216 R N -1.601 118.916 120.500 0.028 0.000 2.728 216 R HA 0.551 4.887 4.340 -0.007 0.000 0.274 216 R C -1.325 175.015 176.300 0.068 0.000 1.032 216 R CA -0.982 55.150 56.100 0.053 0.000 0.866 216 R CB 0.870 31.189 30.300 0.030 0.000 1.263 216 R HN -0.067 nan 8.270 nan 0.000 0.475 217 I N 1.547 122.171 120.570 0.089 0.000 2.336 217 I HA 0.354 4.520 4.170 -0.007 0.000 0.292 217 I C -0.332 175.873 176.117 0.146 0.000 0.991 217 I CA -0.825 60.520 61.300 0.076 0.000 1.227 217 I CB 1.466 39.405 38.000 -0.102 0.000 1.366 217 I HN 0.617 nan 8.210 nan 0.000 0.466 218 C N 5.312 124.720 119.300 0.180 0.000 2.351 218 C HA 0.324 4.780 4.460 -0.007 0.000 0.326 218 C C 0.619 175.788 174.990 0.298 0.000 1.272 218 C CA -0.674 58.473 59.018 0.215 0.000 1.650 218 C CB 1.354 29.110 27.740 0.026 0.000 2.257 218 C HN 0.711 nan 8.230 nan 0.000 0.505 219 E N 1.610 121.970 120.200 0.267 0.000 2.227 219 E HA 0.409 4.755 4.350 -0.007 0.000 0.282 219 E C -1.687 174.922 176.600 0.015 0.000 1.015 219 E CA -0.183 56.373 56.400 0.261 0.000 0.823 219 E CB 0.675 30.548 29.700 0.289 0.000 1.081 219 E HN 0.660 nan 8.360 nan 0.000 0.396 220 Y N 2.087 122.456 120.300 0.116 0.000 2.391 220 Y HA 0.311 4.858 4.550 -0.005 0.000 0.341 220 Y C -0.246 175.533 175.900 -0.202 0.000 0.965 220 Y CA -0.783 57.301 58.100 -0.027 0.000 1.067 220 Y CB 1.948 40.346 38.460 -0.104 0.000 1.199 220 Y HN 0.300 nan 8.280 nan 0.000 0.450 221 V N 5.324 125.104 119.914 -0.222 0.000 2.539 221 V HA 0.478 4.594 4.120 -0.007 0.000 0.292 221 V C -0.287 175.595 176.094 -0.354 0.000 1.045 221 V CA -0.657 61.263 62.300 -0.634 0.000 0.945 221 V CB 0.871 32.322 31.823 -0.621 0.000 0.993 221 V HN 0.684 nan 8.190 nan 0.000 0.464 222 I N 5.666 126.006 120.570 -0.383 0.000 2.337 222 I HA 0.231 4.397 4.170 -0.007 0.000 0.291 222 I C 0.071 176.051 176.117 -0.229 0.000 1.046 222 I CA -0.261 60.887 61.300 -0.253 0.000 1.324 222 I CB 0.983 38.849 38.000 -0.222 0.000 1.409 222 I HN 0.617 nan 8.210 nan 0.000 0.494 223 D N 10.409 130.694 120.400 -0.192 0.000 2.363 223 D HA 0.044 4.680 4.640 -0.007 0.000 0.263 223 D C -1.269 174.862 176.300 -0.282 0.000 1.258 223 D CA -2.020 51.862 54.000 -0.196 0.000 0.907 223 D CB 1.218 41.929 40.800 -0.149 0.000 1.107 223 D HN 0.289 nan 8.370 nan 0.000 0.495 224 P HA -0.131 nan 4.420 nan 0.000 0.222 224 P C 0.934 177.967 177.300 -0.445 0.000 1.147 224 P CA 0.703 63.570 63.100 -0.387 0.000 0.790 224 P CB 0.259 31.827 31.700 -0.220 0.000 0.780 225 A N 0.544 123.195 122.820 -0.281 0.000 1.898 225 A HA -0.095 4.221 4.320 -0.007 0.000 0.216 225 A C 2.174 179.636 177.584 -0.204 0.000 1.181 225 A CA 2.481 54.399 52.037 -0.198 0.000 0.620 225 A CB -1.446 17.481 19.000 -0.121 0.000 0.819 225 A HN 0.395 nan 8.150 nan 0.000 0.442 226 T N -5.939 108.478 114.554 -0.229 0.000 2.959 226 T HA 0.333 4.679 4.350 -0.007 0.000 0.254 226 T C 0.485 175.099 174.700 -0.144 0.000 1.003 226 T CA 0.504 62.525 62.100 -0.132 0.000 0.950 226 T CB -0.033 68.791 68.868 -0.074 0.000 1.090 226 T HN 0.541 nan 8.240 nan 0.000 0.503 230 V N 2.696 122.703 119.914 0.154 0.000 2.448 230 V HA 0.253 4.369 4.120 -0.007 0.000 0.295 230 V C -0.368 175.759 176.094 0.055 0.000 1.025 230 V CA -0.725 61.647 62.300 0.119 0.000 0.859 230 V CB 1.679 33.486 31.823 -0.028 0.000 0.988 230 V HN 0.664 nan 8.190 nan 0.000 0.431 231 Y N 3.974 124.102 120.300 -0.286 0.000 2.526 231 Y HA 0.169 4.716 4.550 -0.005 0.000 0.330 231 Y C 1.634 177.158 175.900 -0.627 0.000 1.156 231 Y CA 0.286 57.903 58.100 -0.805 0.000 1.419 231 Y CB 1.402 39.403 38.460 -0.765 0.000 1.250 231 Y HN 0.832 nan 8.280 nan 0.000 0.540 232 T N 1.120 115.156 114.554 -0.862 0.000 3.107 232 T HA 0.077 4.423 4.350 -0.007 0.000 0.249 232 T C 0.354 174.445 174.700 -1.015 0.000 1.096 232 T CA 0.950 62.599 62.100 -0.752 0.000 1.012 232 T CB -0.331 68.225 68.868 -0.520 0.000 0.977 232 T HN 0.916 nan 8.240 nan 0.000 0.527 233 H N -0.372 117.662 119.070 -1.727 0.000 3.270 233 H HA -0.128 4.424 4.556 -0.006 0.000 0.215 233 H C -0.545 174.392 175.328 -0.650 0.000 1.133 233 H CA 0.995 56.241 56.048 -1.337 0.000 1.150 233 H CB -2.337 27.042 29.762 -0.638 0.000 1.166 233 H HN 0.702 nan 8.280 nan 0.000 0.315 234 H N 0.658 119.441 119.070 -0.479 0.000 2.488 234 H HA 0.510 5.062 4.556 -0.007 0.000 0.322 234 H C 0.393 175.624 175.328 -0.162 0.000 1.078 234 H CA 0.130 56.022 56.048 -0.259 0.000 1.260 234 H CB 1.529 31.223 29.762 -0.114 0.000 1.425 234 H HN 0.326 nan 8.280 nan 0.000 0.471 235 S N 2.958 118.514 115.700 -0.241 0.000 2.595 235 S HA 0.672 5.138 4.470 -0.007 0.000 0.281 235 S C -1.372 172.803 174.600 -0.708 0.000 1.117 235 S CA -0.881 57.201 58.200 -0.197 0.000 0.873 235 S CB 1.646 64.845 63.200 -0.002 0.000 1.108 235 S HN 0.357 nan 8.310 nan 0.000 0.477 236 F N 1.227 121.181 119.950 0.006 0.000 2.569 236 F HA 0.628 5.150 4.527 -0.008 0.000 0.312 236 F C -2.451 173.386 175.800 0.063 0.000 1.109 236 F CA -2.049 55.982 58.000 0.050 0.000 0.919 236 F CB 2.385 41.450 39.000 0.107 0.000 1.211 236 F HN 0.399 nan 8.300 nan 0.000 0.446 237 P HA 0.092 nan 4.420 nan 0.000 0.271 237 P C -0.195 177.166 177.300 0.102 0.000 1.216 237 P CA -0.168 62.983 63.100 0.084 0.000 0.776 237 P CB 1.727 33.430 31.700 0.006 0.000 0.881 238 L N 2.676 123.914 121.223 0.026 0.000 2.766 238 L HA 0.351 4.688 4.340 -0.007 0.000 0.242 238 L C 0.861 177.653 176.870 -0.131 0.000 1.136 238 L CA 0.168 55.016 54.840 0.013 0.000 0.933 238 L CB -0.521 41.570 42.059 0.053 0.000 1.241 238 L HN 0.435 nan 8.230 nan 0.000 0.522 239 I N -4.861 115.553 120.570 -0.260 0.000 2.969 239 I HA 0.558 4.724 4.170 -0.007 0.000 0.307 239 I C -2.634 173.166 176.117 -0.528 0.000 1.149 239 I CA -2.376 58.564 61.300 -0.600 0.000 1.008 239 I CB 2.048 39.683 38.000 -0.610 0.000 1.232 239 I HN -0.226 nan 8.210 nan 0.000 0.435 240 P HA 0.201 nan 4.420 nan 0.000 0.263 240 P C -2.480 174.678 177.300 -0.236 0.000 1.195 240 P CA -0.405 62.466 63.100 -0.381 0.000 0.762 240 P CB -0.219 31.268 31.700 -0.355 0.000 0.799 241 P HA 0.022 nan 4.420 nan 0.000 0.262 241 P C 1.096 178.351 177.300 -0.076 0.000 1.182 241 P CA 1.331 64.374 63.100 -0.095 0.000 0.761 241 P CB 0.163 31.825 31.700 -0.063 0.000 0.795 242 G N 3.227 111.991 108.800 -0.060 0.000 2.234 242 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.260 242 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.260 242 G C 0.368 175.251 174.900 -0.027 0.000 0.987 242 G CA -0.183 44.896 45.100 -0.035 0.000 0.625 242 G HN 0.620 nan 8.290 nan 0.000 0.532 243 I N 2.824 123.358 120.570 -0.060 0.000 2.775 243 I HA 0.267 4.433 4.170 -0.007 0.000 0.290 243 I C -1.424 174.718 176.117 0.042 0.000 1.203 243 I CA -1.412 59.869 61.300 -0.032 0.000 1.433 243 I CB 0.725 38.644 38.000 -0.135 0.000 1.354 243 I HN -0.040 nan 8.210 nan 0.000 0.579 244 P HA 0.019 nan 4.420 nan 0.000 0.262 244 P C -0.930 176.493 177.300 0.206 0.000 1.199 244 P CA 0.279 63.447 63.100 0.114 0.000 0.763 244 P CB 0.290 32.052 31.700 0.104 0.000 0.790 245 D N 0.802 121.304 120.400 0.169 0.000 2.673 245 D HA 0.104 4.740 4.640 -0.007 0.000 0.278 245 D C 0.237 176.604 176.300 0.112 0.000 1.393 245 D CA -0.285 53.855 54.000 0.233 0.000 0.805 245 D CB -0.186 40.784 40.800 0.284 0.000 1.110 245 D HN 0.208 nan 8.370 nan 0.000 0.476 246 R N 0.657 121.199 120.500 0.071 0.000 2.439 246 R HA 0.462 4.799 4.340 -0.007 0.000 0.310 246 R C -0.835 175.479 176.300 0.023 0.000 0.955 246 R CA -0.786 55.338 56.100 0.040 0.000 0.853 246 R CB 0.673 30.996 30.300 0.037 0.000 1.171 246 R HN 0.133 nan 8.270 nan 0.000 0.449 247 D N 4.721 125.126 120.400 0.009 0.000 2.339 247 D HA 0.136 4.772 4.640 -0.007 0.000 0.256 247 D C -1.518 174.791 176.300 0.014 0.000 1.214 247 D CA -2.031 51.970 54.000 0.003 0.000 0.877 247 D CB 1.884 42.681 40.800 -0.004 0.000 1.111 247 D HN 0.323 nan 8.370 nan 0.000 0.478 248 P HA 0.044 nan 4.420 nan 0.000 0.242 248 P C 0.176 177.486 177.300 0.017 0.000 1.197 248 P CA 0.652 63.762 63.100 0.018 0.000 0.765 248 P CB 0.021 31.732 31.700 0.018 0.000 0.936 249 E N -1.164 119.046 120.200 0.016 0.000 2.995 249 E HA 0.394 4.740 4.350 -0.007 0.000 0.203 249 E C 0.671 177.283 176.600 0.020 0.000 0.980 249 E CA 0.015 56.425 56.400 0.017 0.000 1.172 249 E CB -0.440 29.270 29.700 0.016 0.000 1.088 249 E HN 0.120 nan 8.360 nan 0.000 0.463 250 T N -2.941 111.626 114.554 0.022 0.000 3.384 250 T HA 0.309 4.655 4.350 -0.007 0.000 0.271 250 T C 1.866 176.583 174.700 0.028 0.000 0.837 250 T CA 0.511 62.626 62.100 0.026 0.000 0.888 250 T CB 0.169 69.054 68.868 0.028 0.000 1.224 250 T HN 1.456 nan 8.240 nan 0.000 0.612 251 G N 2.113 110.928 108.800 0.025 0.000 2.220 251 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.269 251 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.269 251 G C 0.329 175.248 174.900 0.031 0.000 0.977 251 G CA 1.391 46.507 45.100 0.027 0.000 0.634 251 G HN 1.035 nan 8.290 nan 0.000 0.539 252 K N 0.709 121.129 120.400 0.034 0.000 2.138 252 K HA 0.754 5.070 4.320 -0.007 0.000 0.251 252 K C 1.198 177.815 176.600 0.028 0.000 1.015 252 K CA 0.542 56.854 56.287 0.041 0.000 0.917 252 K CB 0.081 32.611 32.500 0.050 0.000 1.021 252 K HN 1.684 nan 8.250 nan 0.000 0.485 253 G N -0.502 108.317 108.800 0.031 0.000 2.667 253 G HA2 0.412 4.368 3.960 -0.007 0.000 0.250 253 G HA3 0.412 4.368 3.960 -0.007 0.000 0.250 253 G C 0.710 175.595 174.900 -0.025 0.000 1.212 253 G CA -0.446 44.669 45.100 0.026 0.000 0.874 253 G HN 0.581 nan 8.290 nan 0.000 0.561 254 L N -0.646 120.531 121.223 -0.077 0.000 2.554 254 L HA 0.280 4.616 4.340 -0.007 0.000 0.225 254 L C -0.279 176.228 176.870 -0.605 0.000 1.104 254 L CA 0.120 54.763 54.840 -0.328 0.000 0.866 254 L CB -0.030 41.776 42.059 -0.423 0.000 1.047 254 L HN 0.393 nan 8.230 nan 0.000 0.468 255 Y N -0.593 119.719 120.300 0.021 0.000 2.462 255 Y HA 0.552 5.099 4.550 -0.006 0.000 0.346 255 Y C -0.139 175.765 175.900 0.005 0.000 0.976 255 Y CA -0.977 57.135 58.100 0.020 0.000 1.044 255 Y CB 1.549 40.035 38.460 0.042 0.000 1.230 255 Y HN -0.188 nan 8.280 nan 0.000 0.455 256 R N 1.687 122.267 120.500 0.133 0.000 2.500 256 R HA 0.674 5.010 4.340 -0.007 0.000 0.299 256 R C -0.802 175.523 176.300 0.042 0.000 1.038 256 R CA -0.892 55.246 56.100 0.065 0.000 0.903 256 R CB 1.774 32.087 30.300 0.022 0.000 1.177 256 R HN 0.812 nan 8.270 nan 0.000 0.455 257 A N 1.930 124.772 122.820 0.036 0.000 2.520 257 A HA -0.015 4.301 4.320 -0.007 0.000 0.235 257 A C 0.177 177.727 177.584 -0.056 0.000 1.065 257 A CA 0.257 52.299 52.037 0.008 0.000 0.764 257 A CB 0.334 19.343 19.000 0.016 0.000 1.002 257 A HN 0.844 nan 8.150 nan 0.000 0.502 258 D N -0.000 120.339 120.400 -0.100 0.000 2.928 258 D HA 0.352 4.988 4.640 -0.007 0.000 0.265 258 D C -0.147 175.934 176.300 -0.365 0.000 1.542 258 D CA 0.652 54.527 54.000 -0.208 0.000 1.133 258 D CB 0.388 41.074 40.800 -0.190 0.000 1.057 258 D HN 0.349 nan 8.370 nan 0.000 0.331 259 V N -0.236 119.420 119.914 -0.431 0.000 3.040 259 V HA 0.531 4.647 4.120 -0.007 0.000 0.312 259 V C -0.928 174.927 176.094 -0.398 0.000 1.115 259 V CA -0.760 61.052 62.300 -0.813 0.000 0.998 259 V CB 1.909 33.125 31.823 -1.011 0.000 1.042 259 V HN 0.695 nan 8.190 nan 0.000 0.433 260 C N 2.098 121.208 119.300 -0.318 0.000 2.698 260 C HA 1.036 5.492 4.460 -0.007 0.000 0.309 260 C C -0.335 174.762 174.990 0.180 0.000 1.186 260 C CA -0.648 58.388 59.018 0.030 0.000 1.474 260 C CB 0.448 28.258 27.740 0.115 0.000 2.020 260 C HN 1.491 nan 8.230 nan 0.000 0.474 261 A N 2.703 125.624 122.820 0.169 0.000 2.540 261 A HA 0.739 5.055 4.320 -0.007 0.000 0.297 261 A C -1.370 176.288 177.584 0.122 0.000 1.056 261 A CA -0.431 51.742 52.037 0.226 0.000 0.700 261 A CB 0.667 19.832 19.000 0.276 0.000 1.280 261 A HN 0.907 nan 8.150 nan 0.000 0.398 262 L N 1.703 122.996 121.223 0.115 0.000 2.418 262 L HA 0.555 4.891 4.340 -0.007 0.000 0.265 262 L C 1.477 178.369 176.870 0.036 0.000 1.143 262 L CA 0.422 55.274 54.840 0.021 0.000 0.809 262 L CB 1.188 43.274 42.059 0.045 0.000 1.124 262 L HN 0.903 nan 8.230 nan 0.000 0.456 263 T N -1.550 112.990 114.554 -0.023 0.000 2.816 263 T HA 0.163 4.509 4.350 -0.007 0.000 0.282 263 T C 1.124 175.887 174.700 0.104 0.000 0.993 263 T CA -0.301 61.835 62.100 0.059 0.000 0.994 263 T CB 0.249 69.157 68.868 0.066 0.000 1.025 263 T HN 0.413 nan 8.240 nan 0.000 0.529 264 F N 1.841 121.795 119.950 0.006 0.000 2.085 264 F HA -0.211 4.313 4.527 -0.006 0.000 0.299 264 F C 2.571 178.390 175.800 0.031 0.000 1.096 264 F CA 2.615 60.618 58.000 0.004 0.000 1.227 264 F CB -1.061 37.943 39.000 0.006 0.000 0.983 264 F HN 0.703 nan 8.300 nan 0.000 0.482 265 S N -0.591 114.948 115.700 -0.268 0.000 2.453 265 S HA 0.148 4.615 4.470 -0.007 0.000 0.231 265 S C 1.975 176.415 174.600 -0.267 0.000 1.005 265 S CA 0.910 58.877 58.200 -0.389 0.000 0.949 265 S CB -0.728 62.414 63.200 -0.097 0.000 0.774 265 S HN 1.275 nan 8.310 nan 0.000 0.510 266 G N 1.284 109.981 108.800 -0.171 0.000 2.176 266 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.253 266 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.253 266 G C 0.821 175.630 174.900 -0.153 0.000 0.979 266 G CA 0.469 45.464 45.100 -0.175 0.000 0.641 266 G HN 0.538 nan 8.290 nan 0.000 0.530 267 K N -1.043 119.227 120.400 -0.216 0.000 2.305 267 K HA 0.234 4.550 4.320 -0.007 0.000 0.199 267 K C 0.579 176.750 176.600 -0.715 0.000 1.047 267 K CA 0.805 56.812 56.287 -0.466 0.000 0.976 267 K CB 0.157 32.249 32.500 -0.680 0.000 0.765 267 K HN 0.550 nan 8.250 nan 0.000 0.474 271 A N 1.275 124.184 122.820 0.149 0.000 2.593 271 A HA 0.970 5.286 4.320 -0.007 0.000 0.290 271 A C -1.085 176.520 177.584 0.035 0.000 1.126 271 A CA -0.194 51.896 52.037 0.088 0.000 0.695 271 A CB 2.033 21.131 19.000 0.163 0.000 1.290 271 A HN 1.308 nan 8.150 nan 0.000 0.414 272 S N -0.594 115.104 115.700 -0.005 0.000 2.625 272 S HA 0.907 5.373 4.470 -0.007 0.000 0.271 272 S C -0.652 173.946 174.600 -0.003 0.000 1.161 272 S CA 0.114 58.310 58.200 -0.005 0.000 0.820 272 S CB 1.313 64.484 63.200 -0.048 0.000 1.137 272 S HN 2.326 nan 8.310 nan 0.000 0.470 273 S N 0.054 115.776 115.700 0.037 0.000 2.556 273 S HA 0.831 5.298 4.470 -0.007 0.000 0.271 273 S C -1.009 173.636 174.600 0.075 0.000 1.135 273 S CA -1.170 57.065 58.200 0.059 0.000 0.858 273 S CB 1.658 64.925 63.200 0.112 0.000 1.114 273 S HN 1.166 nan 8.310 nan 0.000 0.468 274 R N 0.682 121.216 120.500 0.056 0.000 2.873 274 R HA 0.880 5.216 4.340 -0.007 0.000 0.264 274 R C -0.536 175.812 176.300 0.080 0.000 1.026 274 R CA -1.000 55.108 56.100 0.012 0.000 1.002 274 R CB 1.429 31.664 30.300 -0.108 0.000 1.174 274 R HN 0.813 nan 8.270 nan 0.000 0.488 275 A N 0.936 123.749 122.820 -0.012 0.000 2.295 275 A HA 0.312 4.628 4.320 -0.007 0.000 0.318 275 A C -0.005 177.435 177.584 -0.240 0.000 1.134 275 A CA -0.918 51.024 52.037 -0.158 0.000 0.827 275 A CB 0.753 19.681 19.000 -0.121 0.000 1.136 275 A HN 0.837 nan 8.150 nan 0.000 0.493 276 N N 0.169 118.703 118.700 -0.276 0.000 2.336 276 N HA 0.076 4.812 4.740 -0.007 0.000 0.189 276 N C -0.511 174.939 175.510 -0.101 0.000 1.113 276 N CA 0.697 53.639 53.050 -0.181 0.000 0.858 276 N CB 0.238 38.647 38.487 -0.130 0.000 0.970 276 N HN 0.544 nan 8.380 nan 0.000 0.471 277 K N -0.419 119.921 120.400 -0.101 0.000 2.378 277 K HA 0.285 4.601 4.320 -0.007 0.000 0.252 277 K C -0.092 176.559 176.600 0.086 0.000 0.931 277 K CA -0.659 55.668 56.287 0.067 0.000 0.794 277 K CB 1.426 33.942 32.500 0.028 0.000 1.181 277 K HN -0.255 nan 8.250 nan 0.000 0.425 278 F N 1.766 121.679 119.950 -0.061 0.000 2.333 278 F HA -0.151 4.373 4.527 -0.006 0.000 0.300 278 F C 2.239 178.022 175.800 -0.028 0.000 1.083 278 F CA 1.013 58.987 58.000 -0.043 0.000 1.395 278 F CB -0.067 38.916 39.000 -0.027 0.000 1.056 278 F HN 0.619 nan 8.300 nan 0.000 0.529 279 E N 0.688 120.984 120.200 0.160 0.000 2.481 279 E HA -0.026 4.320 4.350 -0.007 0.000 0.195 279 E C 0.394 177.024 176.600 0.051 0.000 1.047 279 E CA 0.383 56.836 56.400 0.089 0.000 0.867 279 E CB -0.251 29.491 29.700 0.069 0.000 0.858 279 E HN 0.320 nan 8.360 nan 0.000 0.513 280 L N 1.437 122.679 121.223 0.030 0.000 2.344 280 L HA 0.315 4.651 4.340 -0.007 0.000 0.272 280 L C 0.373 177.241 176.870 -0.004 0.000 1.035 280 L CA -0.896 53.966 54.840 0.037 0.000 0.807 280 L CB 1.412 43.489 42.059 0.029 0.000 1.237 280 L HN -0.108 nan 8.230 nan 0.000 0.442 281 Q N 0.166 119.956 119.800 -0.017 0.000 2.230 281 Q HA 0.446 4.782 4.340 -0.007 0.000 0.248 281 Q C 0.168 176.011 176.000 -0.261 0.000 0.915 281 Q CA -0.450 55.247 55.803 -0.177 0.000 0.900 281 Q CB 1.743 30.308 28.738 -0.288 0.000 1.229 281 Q HN 0.770 nan 8.270 nan 0.000 0.439 282 G N 0.532 109.158 108.800 -0.289 0.000 2.532 282 G HA2 0.473 4.429 3.960 -0.007 0.000 0.291 282 G HA3 0.473 4.429 3.960 -0.007 0.000 0.291 282 G C -1.285 173.288 174.900 -0.545 0.000 1.349 282 G CA -0.164 44.812 45.100 -0.207 0.000 1.038 282 G HN 0.481 nan 8.290 nan 0.000 0.518 283 Y N -1.826 118.466 120.300 -0.013 0.000 2.581 283 Y HA 0.598 5.144 4.550 -0.006 0.000 0.345 283 Y C -0.214 175.667 175.900 -0.031 0.000 1.036 283 Y CA -0.794 57.290 58.100 -0.028 0.000 1.042 283 Y CB 2.525 40.956 38.460 -0.049 0.000 1.289 283 Y HN 0.466 nan 8.280 nan 0.000 0.471 284 I N 1.641 122.306 120.570 0.159 0.000 2.545 284 I HA 0.888 5.054 4.170 -0.007 0.000 0.292 284 I C -1.311 174.897 176.117 0.152 0.000 1.040 284 I CA -0.599 60.761 61.300 0.099 0.000 1.068 284 I CB 1.334 39.333 38.000 -0.002 0.000 1.251 284 I HN 0.764 nan 8.210 nan 0.000 0.424 285 A N 4.510 127.282 122.820 -0.080 0.000 2.469 285 A HA 0.920 5.237 4.320 -0.007 0.000 0.299 285 A C -0.778 176.154 177.584 -1.087 0.000 1.098 285 A CA -0.495 51.164 52.037 -0.630 0.000 0.737 285 A CB 1.744 20.477 19.000 -0.445 0.000 1.312 285 A HN 0.829 nan 8.150 nan 0.000 0.414 286 G N -0.283 107.267 108.800 -2.083 0.000 2.591 286 G HA2 0.686 4.642 3.960 -0.007 0.000 0.306 286 G HA3 0.686 4.642 3.960 -0.007 0.000 0.306 286 G C -1.382 172.691 174.900 -1.379 0.000 1.334 286 G CA -0.410 43.811 45.100 -1.465 0.000 0.981 286 G HN 0.433 nan 8.290 nan 0.000 0.491 287 F N 0.004 119.678 119.950 -0.460 0.000 2.576 287 F HA 0.596 5.118 4.527 -0.008 0.000 0.313 287 F C 0.258 175.922 175.800 -0.227 0.000 1.078 287 F CA -0.965 56.801 58.000 -0.390 0.000 0.921 287 F CB 3.027 41.710 39.000 -0.528 0.000 1.232 287 F HN 0.313 nan 8.300 nan 0.000 0.459 288 K N 2.743 123.134 120.400 -0.016 0.000 2.182 288 K HA 0.735 5.051 4.320 -0.007 0.000 0.262 288 K C -1.618 174.866 176.600 -0.192 0.000 0.957 288 K CA -0.480 55.756 56.287 -0.085 0.000 0.842 288 K CB 1.049 33.535 32.500 -0.023 0.000 1.099 288 K HN 0.648 nan 8.250 nan 0.000 0.438 289 L N 4.361 125.431 121.223 -0.255 0.000 2.322 289 L HA 0.531 4.867 4.340 -0.007 0.000 0.281 289 L C 0.314 177.074 176.870 -0.184 0.000 1.014 289 L CA -1.071 53.641 54.840 -0.215 0.000 0.815 289 L CB 1.682 43.656 42.059 -0.142 0.000 1.247 289 L HN 0.574 nan 8.230 nan 0.000 0.421 290 R N 0.967 121.352 120.500 -0.191 0.000 2.738 290 R HA 0.028 4.365 4.340 -0.007 0.000 0.268 290 R C 0.277 176.498 176.300 -0.132 0.000 1.062 290 R CA -0.635 55.373 56.100 -0.154 0.000 1.158 290 R CB 0.710 30.918 30.300 -0.154 0.000 1.046 290 R HN 0.576 nan 8.270 nan 0.000 0.493 291 D N 0.609 120.966 120.400 -0.071 0.000 2.218 291 D HA -0.129 4.507 4.640 -0.007 0.000 0.204 291 D C 1.664 177.958 176.300 -0.010 0.000 0.976 291 D CA 1.206 55.206 54.000 -0.000 0.000 0.853 291 D CB -0.224 40.579 40.800 0.004 0.000 0.939 291 D HN 0.615 nan 8.370 nan 0.000 0.481 292 C N -1.741 117.504 119.300 -0.093 0.000 2.539 292 C HA 0.569 5.025 4.460 -0.007 0.000 0.268 292 C C 1.962 176.809 174.990 -0.237 0.000 1.395 292 C CA 0.197 59.176 59.018 -0.065 0.000 1.757 292 C CB -0.238 27.500 27.740 -0.002 0.000 1.851 292 C HN 0.397 nan 8.230 nan 0.000 0.545 293 G N 0.909 109.332 108.800 -0.629 0.000 2.352 293 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.204 293 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.204 293 G C 0.302 174.619 174.900 -0.971 0.000 1.004 293 G CA 0.187 44.656 45.100 -1.052 0.000 0.648 293 G HN 1.040 nan 8.290 nan 0.000 0.491 294 S N 0.582 115.610 115.700 -1.120 0.000 2.584 294 S HA 0.599 5.065 4.470 -0.007 0.000 0.270 294 S C 0.487 174.856 174.600 -0.385 0.000 1.346 294 S CA -0.317 57.331 58.200 -0.919 0.000 1.018 294 S CB 1.201 64.079 63.200 -0.538 0.000 0.899 294 S HN 0.583 nan 8.310 nan 0.000 0.542 295 I N 1.847 122.287 120.570 -0.217 0.000 2.379 295 I HA 0.122 4.288 4.170 -0.007 0.000 0.290 295 I C 1.650 177.662 176.117 -0.176 0.000 1.063 295 I CA -0.085 61.066 61.300 -0.247 0.000 1.351 295 I CB 0.626 38.409 38.000 -0.362 0.000 1.410 295 I HN 0.930 nan 8.210 nan 0.000 0.505 296 E N 7.392 127.485 120.200 -0.178 0.000 2.028 296 E HA -0.120 4.226 4.350 -0.007 0.000 0.191 296 E C 0.106 176.658 176.600 -0.080 0.000 0.988 296 E CA 1.176 57.509 56.400 -0.113 0.000 0.799 296 E CB 0.450 30.086 29.700 -0.106 0.000 0.755 296 E HN 0.707 nan 8.360 nan 0.000 0.447 297 K N -0.790 119.536 120.400 -0.123 0.000 2.658 297 K HA 0.200 4.516 4.320 -0.007 0.000 0.293 297 K C -1.359 175.157 176.600 -0.140 0.000 1.026 297 K CA -0.890 55.352 56.287 -0.076 0.000 0.871 297 K CB 0.822 33.307 32.500 -0.024 0.000 1.524 297 K HN -0.087 nan 8.250 nan 0.000 0.400 298 Q N 1.613 121.356 119.800 -0.095 0.000 2.303 298 Q HA 0.270 4.606 4.340 -0.007 0.000 0.257 298 Q C -0.091 175.759 176.000 -0.251 0.000 0.941 298 Q CA -0.465 55.173 55.803 -0.275 0.000 0.931 298 Q CB 1.022 29.703 28.738 -0.095 0.000 1.215 298 Q HN 0.757 nan 8.270 nan 0.000 0.437 299 L N 4.397 125.414 121.223 -0.343 0.000 2.131 299 L HA 0.160 4.496 4.340 -0.007 0.000 0.206 299 L C 0.200 177.073 176.870 0.004 0.000 1.087 299 L CA 0.487 55.260 54.840 -0.112 0.000 0.767 299 L CB -0.062 42.039 42.059 0.070 0.000 0.917 299 L HN 0.649 nan 8.230 nan 0.000 0.441 300 F N -1.943 117.883 119.950 -0.206 0.000 2.741 300 F HA 0.648 5.171 4.527 -0.007 0.000 0.311 300 F C -1.608 174.092 175.800 -0.167 0.000 1.149 300 F CA -1.713 56.214 58.000 -0.122 0.000 0.930 300 F CB 1.421 40.403 39.000 -0.029 0.000 1.312 300 F HN -0.314 nan 8.300 nan 0.000 0.450 301 L N 2.403 123.748 121.223 0.204 0.000 2.555 301 L HA 0.756 5.092 4.340 -0.007 0.000 0.264 301 L C -1.549 175.474 176.870 0.255 0.000 0.972 301 L CA 0.025 54.933 54.840 0.113 0.000 0.876 301 L CB 1.613 43.651 42.059 -0.034 0.000 1.216 301 L HN 0.803 nan 8.230 nan 0.000 0.415 302 S N 4.533 120.443 115.700 0.349 0.000 2.570 302 S HA 0.772 5.238 4.470 -0.007 0.000 0.286 302 S C -2.802 171.935 174.600 0.227 0.000 1.099 302 S CA -1.217 57.139 58.200 0.260 0.000 0.913 302 S CB 2.163 65.438 63.200 0.125 0.000 1.085 302 S HN 0.396 nan 8.310 nan 0.000 0.480 303 P HA 0.204 nan 4.420 nan 0.000 0.271 303 P C -0.293 176.895 177.300 -0.187 0.000 1.218 303 P CA -0.193 62.761 63.100 -0.244 0.000 0.780 303 P CB 0.272 31.876 31.700 -0.161 0.000 0.901 304 T N 0.033 114.431 114.554 -0.261 0.000 2.927 304 T HA 0.367 4.714 4.350 -0.007 0.000 0.281 304 T C -1.923 172.694 174.700 -0.139 0.000 0.998 304 T CA -2.050 59.954 62.100 -0.161 0.000 1.019 304 T CB 0.557 69.335 68.868 -0.151 0.000 1.061 304 T HN 0.112 nan 8.240 nan 0.000 0.518 305 P HA -0.016 nan 4.420 nan 0.000 0.216 305 P C 0.881 178.128 177.300 -0.089 0.000 1.150 305 P CA 1.230 64.267 63.100 -0.106 0.000 0.837 305 P CB -0.045 31.563 31.700 -0.152 0.000 0.786 306 T N -5.559 108.944 114.554 -0.084 0.000 2.807 306 T HA 0.334 4.680 4.350 -0.007 0.000 0.277 306 T C 1.239 175.860 174.700 -0.132 0.000 1.006 306 T CA 0.037 62.091 62.100 -0.077 0.000 1.006 306 T CB 1.025 69.872 68.868 -0.035 0.000 1.274 306 T HN -0.073 nan 8.240 nan 0.000 0.569 307 S N -0.928 114.667 115.700 -0.175 0.000 2.474 307 S HA 0.266 4.732 4.470 -0.007 0.000 0.235 307 S C 1.990 176.458 174.600 -0.220 0.000 0.997 307 S CA 0.990 59.065 58.200 -0.208 0.000 0.949 307 S CB -1.192 61.818 63.200 -0.318 0.000 0.766 307 S HN 2.196 nan 8.310 nan 0.000 0.517 308 G N 0.601 109.269 108.800 -0.219 0.000 2.241 308 G HA2 0.035 3.991 3.960 -0.007 0.000 0.244 308 G HA3 0.035 3.991 3.960 -0.007 0.000 0.244 308 G C 1.355 176.090 174.900 -0.274 0.000 0.998 308 G CA 0.490 45.474 45.100 -0.193 0.000 0.621 308 G HN 1.772 nan 8.290 nan 0.000 0.519 309 G N 0.054 108.592 108.800 -0.436 0.000 2.583 309 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.292 309 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.292 309 G C 0.425 174.977 174.900 -0.580 0.000 1.203 309 G CA 1.181 45.918 45.100 -0.605 0.000 0.987 309 G HN 1.445 nan 8.290 nan 0.000 0.554 310 H N 0.487 119.315 119.070 -0.403 0.000 2.539 310 H HA 0.508 5.060 4.556 -0.007 0.000 0.267 310 H C 2.073 177.196 175.328 -0.341 0.000 0.982 310 H CA 1.127 56.874 56.048 -0.500 0.000 1.146 310 H CB 0.516 29.663 29.762 -1.025 0.000 1.382 310 H HN 0.431 nan 8.280 nan 0.000 0.577 311 S N -0.553 115.041 115.700 -0.176 0.000 3.446 311 S HA 0.116 4.582 4.470 -0.007 0.000 0.177 311 S C 0.310 174.840 174.600 -0.116 0.000 0.834 311 S CA -0.044 58.089 58.200 -0.113 0.000 1.201 311 S CB 0.140 63.285 63.200 -0.090 0.000 0.765 311 S HN 0.418 nan 8.310 nan 0.000 0.761 312 N N 0.404 119.042 118.700 -0.102 0.000 2.818 312 N HA -0.109 4.627 4.740 -0.007 0.000 0.250 312 N C -0.571 174.887 175.510 -0.086 0.000 1.108 312 N CA 0.834 53.829 53.050 -0.092 0.000 0.745 312 N CB -1.712 36.716 38.487 -0.098 0.000 1.104 312 N HN 0.672 nan 8.380 nan 0.000 0.557 313 A N -0.093 122.686 122.820 -0.068 0.000 2.454 313 A HA 0.494 4.810 4.320 -0.007 0.000 0.260 313 A C 0.849 178.418 177.584 -0.026 0.000 1.106 313 A CA 0.025 52.031 52.037 -0.052 0.000 0.780 313 A CB 0.406 19.435 19.000 0.048 0.000 1.044 313 A HN 0.595 nan 8.150 nan 0.000 0.498 314 V N 1.130 121.028 119.914 -0.027 0.000 2.539 314 V HA 0.800 4.916 4.120 -0.007 0.000 0.292 314 V C 0.311 176.470 176.094 0.109 0.000 1.045 314 V CA -0.160 62.144 62.300 0.007 0.000 0.945 314 V CB 1.493 33.301 31.823 -0.026 0.000 0.993 314 V HN 0.939 nan 8.190 nan 0.000 0.464 315 S N 4.989 120.789 115.700 0.167 0.000 2.620 315 S HA 0.578 5.044 4.470 -0.007 0.000 0.244 315 S C -2.733 172.127 174.600 0.433 0.000 1.192 315 S CA -1.044 57.337 58.200 0.303 0.000 1.148 315 S CB 1.069 64.434 63.200 0.277 0.000 1.106 315 S HN 0.798 nan 8.310 nan 0.000 0.474 316 P HA 0.149 nan 4.420 nan 0.000 0.269 316 P C -0.126 177.143 177.300 -0.052 0.000 1.209 316 P CA -0.432 62.799 63.100 0.218 0.000 0.776 316 P CB 0.328 32.170 31.700 0.237 0.000 0.876 317 C N 5.649 124.707 119.300 -0.404 0.000 2.648 317 C HA 0.140 4.596 4.460 -0.007 0.000 0.415 317 C C -0.998 173.563 174.990 -0.714 0.000 1.366 317 C CA -1.200 57.139 59.018 -1.131 0.000 1.756 317 C CB -0.804 26.375 27.740 -0.935 0.000 2.549 317 C HN 0.538 nan 8.230 nan 0.000 0.597 318 P HA -0.001 nan 4.420 nan 0.000 0.226 318 P C 0.780 177.563 177.300 -0.861 0.000 1.153 318 P CA 1.388 63.975 63.100 -0.853 0.000 0.777 318 P CB 0.032 31.124 31.700 -1.013 0.000 0.794 319 W N -1.573 119.559 121.300 -0.279 0.000 3.008 319 W HA 0.463 5.119 4.660 -0.006 0.000 0.355 319 W C 0.323 176.160 176.519 -1.136 0.000 1.095 319 W CA -0.076 56.833 57.345 -0.727 0.000 1.738 319 W CB -0.083 29.113 29.460 -0.442 0.000 1.091 319 W HN -0.104 nan 8.180 nan 0.000 0.574 320 S N 0.400 115.862 115.700 -0.398 0.000 2.543 320 S HA 0.223 4.689 4.470 -0.007 0.000 0.273 320 S C -0.013 174.628 174.600 0.068 0.000 1.152 320 S CA -0.358 57.763 58.200 -0.132 0.000 0.910 320 S CB 1.452 64.628 63.200 -0.041 0.000 1.105 320 S HN -0.175 nan 8.310 nan 0.000 0.465 321 D N 2.304 122.844 120.400 0.233 0.000 2.310 321 D HA -0.026 4.610 4.640 -0.007 0.000 0.212 321 D C 1.589 177.974 176.300 0.141 0.000 0.965 321 D CA 0.927 55.081 54.000 0.256 0.000 0.879 321 D CB 0.104 41.126 40.800 0.368 0.000 0.921 321 D HN 0.818 nan 8.370 nan 0.000 0.510 322 E N -1.091 119.038 120.200 -0.119 0.000 2.153 322 E HA -0.131 4.215 4.350 -0.007 0.000 0.194 322 E C 0.010 176.199 176.600 -0.684 0.000 0.988 322 E CA 0.755 56.846 56.400 -0.515 0.000 0.811 322 E CB 0.291 29.447 29.700 -0.906 0.000 0.746 322 E HN 0.251 nan 8.360 nan 0.000 0.466 326 I N 1.043 121.648 120.570 0.057 0.000 2.752 326 I HA 0.763 4.929 4.170 -0.007 0.000 0.295 326 I C -0.409 175.714 176.117 0.011 0.000 1.219 326 I CA -0.102 61.206 61.300 0.014 0.000 1.030 326 I CB 2.486 40.477 38.000 -0.016 0.000 1.259 326 I HN 1.089 nan 8.210 nan 0.000 0.423 327 T N 2.382 116.916 114.554 -0.033 0.000 2.908 327 T HA 0.642 4.988 4.350 -0.007 0.000 0.290 327 T C -1.157 173.503 174.700 -0.067 0.000 1.034 327 T CA -0.700 61.360 62.100 -0.067 0.000 1.010 327 T CB 1.943 70.704 68.868 -0.177 0.000 1.068 327 T HN 0.681 nan 8.240 nan 0.000 0.481 328 D N 0.537 120.903 120.400 -0.056 0.000 2.661 328 D HA 0.245 4.881 4.640 -0.007 0.000 0.228 328 D C -1.114 175.141 176.300 -0.075 0.000 1.183 328 D CA -0.618 53.347 54.000 -0.059 0.000 0.844 328 D CB 2.293 43.094 40.800 0.002 0.000 1.555 328 D HN 0.643 nan 8.370 nan 0.000 0.453 329 D N 0.308 120.653 120.400 -0.092 0.000 2.623 329 D HA -0.016 4.621 4.640 -0.007 0.000 0.252 329 D C 0.772 177.071 176.300 -0.001 0.000 1.294 329 D CA -0.159 53.822 54.000 -0.031 0.000 0.824 329 D CB 0.637 41.442 40.800 0.008 0.000 1.070 329 D HN 0.556 nan 8.370 nan 0.000 0.487 330 Q N 0.568 120.339 119.800 -0.049 0.000 2.134 330 Q HA 0.025 4.362 4.340 -0.007 0.000 0.195 330 Q C 1.189 177.282 176.000 0.155 0.000 0.958 330 Q CA 0.902 56.685 55.803 -0.032 0.000 0.840 330 Q CB 0.437 29.033 28.738 -0.237 0.000 0.918 330 Q HN 0.211 nan 8.270 nan 0.000 0.467 331 E N -1.669 118.615 120.200 0.140 0.000 2.421 331 E HA 0.188 4.534 4.350 -0.007 0.000 0.209 331 E C 0.001 176.580 176.600 -0.035 0.000 0.871 331 E CA 0.389 56.864 56.400 0.126 0.000 1.064 331 E CB 1.419 31.303 29.700 0.307 0.000 1.075 331 E HN 0.485 nan 8.360 nan 0.000 0.513 332 G N 1.614 110.435 108.800 0.036 0.000 2.215 332 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.198 332 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.198 332 G C -0.724 174.200 174.900 0.039 0.000 1.047 332 G CA -0.314 44.841 45.100 0.092 0.000 0.747 332 G HN 0.045 nan 8.290 nan 0.000 0.495 333 W N -0.564 120.815 121.300 0.131 0.000 2.449 333 W HA 0.759 5.416 4.660 -0.006 0.000 0.331 333 W C 0.324 176.904 176.519 0.101 0.000 1.119 333 W CA -1.131 56.278 57.345 0.106 0.000 1.240 333 W CB 1.222 30.703 29.460 0.035 0.000 1.251 333 W HN 0.125 nan 8.180 nan 0.000 0.576 334 L N 3.554 124.998 121.223 0.368 0.000 2.316 334 L HA 0.482 4.818 4.340 -0.007 0.000 0.280 334 L C -0.703 176.264 176.870 0.162 0.000 1.006 334 L CA -0.342 54.613 54.840 0.192 0.000 0.836 334 L CB 0.722 42.874 42.059 0.155 0.000 1.221 334 L HN 0.598 nan 8.230 nan 0.000 0.418 335 E N 5.345 125.609 120.200 0.107 0.000 2.207 335 E HA 0.556 4.902 4.350 -0.007 0.000 0.270 335 E C -0.994 175.594 176.600 -0.019 0.000 0.927 335 E CA -0.803 55.610 56.400 0.021 0.000 0.799 335 E CB 3.112 32.841 29.700 0.049 0.000 1.172 335 E HN 0.549 nan 8.360 nan 0.000 0.404 336 I N 2.721 123.183 120.570 -0.180 0.000 2.418 336 I HA 0.296 4.463 4.170 -0.007 0.000 0.287 336 I C -1.194 174.812 176.117 -0.184 0.000 1.008 336 I CA -0.698 60.502 61.300 -0.168 0.000 1.104 336 I CB 0.811 38.496 38.000 -0.524 0.000 1.264 336 I HN 0.430 nan 8.210 nan 0.000 0.438 337 Y N 4.694 124.987 120.300 -0.011 0.000 2.528 337 Y HA 0.584 5.130 4.550 -0.006 0.000 0.335 337 Y C 0.193 176.138 175.900 0.075 0.000 1.093 337 Y CA -0.784 57.305 58.100 -0.019 0.000 1.134 337 Y CB 1.423 39.808 38.460 -0.126 0.000 1.253 337 Y HN 0.429 nan 8.280 nan 0.000 0.478 338 R N 1.931 122.447 120.500 0.026 0.000 2.532 338 R HA 0.264 4.600 4.340 -0.007 0.000 0.295 338 R C -1.581 174.647 176.300 -0.122 0.000 0.968 338 R CA -0.615 55.390 56.100 -0.159 0.000 0.916 338 R CB 0.981 31.042 30.300 -0.397 0.000 1.124 338 R HN 0.920 nan 8.270 nan 0.000 0.463 339 W N 6.106 127.239 121.300 -0.278 0.000 2.294 339 W HA 0.336 4.992 4.660 -0.008 0.000 0.314 339 W C -1.211 175.214 176.519 -0.158 0.000 1.044 339 W CA -0.935 56.320 57.345 -0.150 0.000 1.284 339 W CB 1.253 30.698 29.460 -0.025 0.000 1.231 339 W HN 0.370 nan 8.180 nan 0.000 0.419 340 K N 5.511 125.735 120.400 -0.294 0.000 2.535 340 K HA 0.186 4.502 4.320 -0.007 0.000 0.250 340 K C -0.273 176.138 176.600 -0.315 0.000 0.948 340 K CA -0.269 55.861 56.287 -0.261 0.000 0.796 340 K CB 0.946 33.442 32.500 -0.007 0.000 1.216 340 K HN 0.499 nan 8.250 nan 0.000 0.432 341 D N 4.128 124.325 120.400 -0.339 0.000 2.701 341 D HA -0.213 4.423 4.640 -0.007 0.000 0.235 341 D C -0.841 175.207 176.300 -0.419 0.000 1.155 341 D CA 1.664 55.516 54.000 -0.247 0.000 0.649 341 D CB -0.829 39.954 40.800 -0.029 0.000 1.050 341 D HN 0.896 nan 8.370 nan 0.000 0.425 342 E N -2.197 117.398 120.200 -1.007 0.000 2.476 342 E HA -0.261 4.085 4.350 -0.007 0.000 0.251 342 E C -0.268 175.629 176.600 -1.173 0.000 1.130 342 E CA 0.734 56.267 56.400 -1.444 0.000 0.736 342 E CB -1.383 27.913 29.700 -0.673 0.000 1.298 342 E HN 0.486 nan 8.360 nan 0.000 0.400 343 F N -0.415 119.129 119.950 -0.676 0.000 2.578 343 F HA 0.498 5.021 4.527 -0.007 0.000 0.311 343 F C -0.151 175.670 175.800 0.036 0.000 1.094 343 F CA -1.169 56.742 58.000 -0.150 0.000 0.923 343 F CB 1.374 40.317 39.000 -0.095 0.000 1.230 343 F HN -0.094 nan 8.300 nan 0.000 0.450 344 L N 4.470 125.873 121.223 0.299 0.000 2.317 344 L HA 0.504 4.840 4.340 -0.007 0.000 0.281 344 L C -0.683 176.314 176.870 0.213 0.000 1.024 344 L CA -0.280 54.684 54.840 0.208 0.000 0.810 344 L CB 0.808 42.777 42.059 -0.150 0.000 1.240 344 L HN 0.616 nan 8.230 nan 0.000 0.427 345 H N 3.692 122.894 119.070 0.221 0.000 2.865 345 H HA 0.409 4.961 4.556 -0.007 0.000 0.362 345 H C -0.944 174.457 175.328 0.123 0.000 1.114 345 H CA -1.067 55.081 56.048 0.166 0.000 1.208 345 H CB 1.154 30.956 29.762 0.067 0.000 1.727 345 H HN 0.609 nan 8.280 nan 0.000 0.534 346 R N 2.006 122.498 120.500 -0.012 0.000 2.590 346 R HA 0.177 4.513 4.340 -0.007 0.000 0.274 346 R C 0.360 176.580 176.300 -0.133 0.000 1.061 346 R CA 0.514 56.263 56.100 -0.586 0.000 1.081 346 R CB 0.763 30.621 30.300 -0.736 0.000 0.984 346 R HN 0.624 nan 8.270 nan 0.000 0.448 347 V N -0.097 119.744 119.914 -0.122 0.000 3.497 347 V HA 0.534 4.650 4.120 -0.007 0.000 0.272 347 V C 0.094 176.219 176.094 0.052 0.000 1.474 347 V CA 0.531 62.886 62.300 0.091 0.000 1.025 347 V CB 0.205 32.203 31.823 0.291 0.000 0.820 347 V HN 0.746 nan 8.190 nan 0.000 0.437 348 A N 1.103 123.887 122.820 -0.060 0.000 2.597 348 A HA 0.920 5.236 4.320 -0.007 0.000 0.292 348 A C -0.757 176.784 177.584 -0.073 0.000 1.057 348 A CA -0.432 51.597 52.037 -0.012 0.000 0.674 348 A CB 1.581 20.654 19.000 0.122 0.000 1.278 348 A HN 0.835 nan 8.150 nan 0.000 0.416 349 R N -0.620 119.890 120.500 0.016 0.000 2.712 349 R HA 0.830 5.166 4.340 -0.007 0.000 0.272 349 R C -2.159 174.289 176.300 0.247 0.000 1.032 349 R CA -0.723 55.437 56.100 0.101 0.000 0.874 349 R CB 1.469 31.791 30.300 0.036 0.000 1.256 349 R HN 1.665 nan 8.270 nan 0.000 0.468 350 V N 0.699 120.815 119.914 0.336 0.000 2.932 350 V HA 0.586 4.702 4.120 -0.007 0.000 0.307 350 V C -1.306 174.800 176.094 0.021 0.000 1.147 350 V CA -0.835 61.581 62.300 0.194 0.000 0.951 350 V CB 2.289 34.136 31.823 0.041 0.000 1.031 350 V HN 0.838 nan 8.190 nan 0.000 0.426 351 R N 5.644 125.886 120.500 -0.431 0.000 2.407 351 R HA 0.673 5.009 4.340 -0.007 0.000 0.303 351 R C -1.144 174.786 176.300 -0.616 0.000 0.981 351 R CA -0.690 54.875 56.100 -0.891 0.000 0.905 351 R CB 1.392 30.719 30.300 -1.621 0.000 1.099 351 R HN 0.763 nan 8.270 nan 0.000 0.459 352 I N 6.875 127.028 120.570 -0.695 0.000 2.437 352 I HA 0.253 4.419 4.170 -0.007 0.000 0.279 352 I C -1.811 173.943 176.117 -0.605 0.000 1.028 352 I CA -2.352 58.426 61.300 -0.870 0.000 1.142 352 I CB 1.961 38.821 38.000 -1.900 0.000 1.266 352 I HN 0.490 nan 8.210 nan 0.000 0.461 353 P HA -0.121 nan 4.420 nan 0.000 0.247 353 P C 0.004 177.222 177.300 -0.137 0.000 1.215 353 P CA 1.109 64.076 63.100 -0.221 0.000 0.752 353 P CB -0.031 31.565 31.700 -0.173 0.000 0.927 354 E N -0.063 120.037 120.200 -0.166 0.000 2.283 354 E HA 0.286 4.632 4.350 -0.007 0.000 0.267 354 E C -2.345 174.302 176.600 0.078 0.000 1.045 354 E CA -2.727 53.659 56.400 -0.022 0.000 0.884 354 E CB -0.246 29.466 29.700 0.020 0.000 1.106 354 E HN 0.018 nan 8.360 nan 0.000 0.408 355 P HA -0.012 nan 4.420 nan 0.000 0.261 355 P C 0.638 178.054 177.300 0.193 0.000 1.183 355 P CA 0.962 64.144 63.100 0.136 0.000 0.761 355 P CB 0.136 31.903 31.700 0.112 0.000 0.785 356 G N 2.733 111.667 108.800 0.223 0.000 2.180 356 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.263 356 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.263 356 G C 0.124 175.160 174.900 0.226 0.000 0.989 356 G CA -0.271 44.998 45.100 0.281 0.000 0.692 356 G HN 0.549 nan 8.290 nan 0.000 0.526 357 F N 1.525 121.495 119.950 0.034 0.000 2.529 357 F HA 0.475 4.998 4.527 -0.006 0.000 0.365 357 F C 0.998 176.764 175.800 -0.056 0.000 1.102 357 F CA 1.563 59.517 58.000 -0.077 0.000 1.271 357 F CB 0.660 39.486 39.000 -0.290 0.000 1.120 357 F HN 1.236 nan 8.300 nan 0.000 0.579 361 A N 1.495 124.196 122.820 -0.198 0.000 2.337 361 A HA 0.818 5.134 4.320 -0.007 0.000 0.329 361 A C -0.047 177.428 177.584 -0.182 0.000 1.146 361 A CA -0.855 51.057 52.037 -0.208 0.000 0.800 361 A CB 0.644 19.505 19.000 -0.232 0.000 1.220 361 A HN 0.733 nan 8.150 nan 0.000 0.472 362 I N -2.356 118.123 120.570 -0.152 0.000 2.582 362 I HA 0.657 4.823 4.170 -0.007 0.000 0.292 362 I C -1.504 174.783 176.117 0.283 0.000 1.066 362 I CA -0.924 60.412 61.300 0.061 0.000 1.053 362 I CB 1.683 39.641 38.000 -0.070 0.000 1.241 362 I HN 0.661 nan 8.210 nan 0.000 0.421 363 W N 4.710 126.240 121.300 0.384 0.000 2.322 363 W HA 0.478 5.134 4.660 -0.006 0.000 0.307 363 W C -0.702 176.177 176.519 0.599 0.000 1.220 363 W CA -0.239 57.373 57.345 0.445 0.000 1.210 363 W CB 0.566 30.141 29.460 0.191 0.000 1.223 363 W HN 0.444 nan 8.180 nan 0.000 0.511 364 Y N 4.491 125.182 120.300 0.652 0.000 2.376 364 Y HA 0.396 4.942 4.550 -0.007 0.000 0.340 364 Y C 0.108 176.299 175.900 0.486 0.000 0.965 364 Y CA -0.620 57.632 58.100 0.254 0.000 1.078 364 Y CB 0.801 39.368 38.460 0.179 0.000 1.193 364 Y HN 0.601 nan 8.280 nan 0.000 0.452 365 D N 0.000 120.557 120.400 0.261 0.000 6.856 365 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 365 D CA 0.000 54.219 54.000 0.364 0.000 0.868 365 D CB 0.000 41.210 40.800 0.683 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683