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 3eym_1_A DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTLVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGIDcTLID ALLGDPHcDV FQNETWDLFV ERSKAFSNcY PYDVPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSNA cKRGPGSGFF SRLNWLTKSG DATA SEQUENCE STYPVLNVTM PNNDNFDKLY IWGIHHPSTN QEQTSLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGLSS RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 T N -0.505 114.049 114.554 0.000 0.000 2.887 10 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 10 T C -0.047 174.653 174.700 -0.000 0.000 1.087 10 T CA -0.491 61.609 62.100 0.000 0.000 1.009 10 T CB 1.399 70.267 68.868 0.000 0.000 1.203 10 T HN 1.925 nan 8.240 nan 0.000 0.518 11 A N 0.384 123.204 122.820 0.000 0.000 2.387 11 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 11 A C -0.358 177.226 177.584 -0.000 0.000 1.145 11 A CA -0.923 51.114 52.037 -0.000 0.000 0.801 11 A CB 1.484 20.484 19.000 -0.000 0.000 1.342 11 A HN 0.892 nan 8.150 nan 0.000 0.440 12 T N 1.121 115.675 114.554 -0.000 0.000 2.881 12 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 12 T C -1.445 173.254 174.700 -0.001 0.000 0.990 12 T CA -0.109 61.991 62.100 -0.000 0.000 0.976 12 T CB 0.880 69.747 68.868 -0.001 0.000 0.970 12 T HN 0.539 nan 8.240 nan 0.000 0.438 13 L N 4.230 125.454 121.223 0.000 0.000 2.316 13 L HA 0.614 4.954 4.340 -0.000 0.000 0.280 13 L C -0.857 176.014 176.870 0.001 0.000 1.006 13 L CA -0.462 54.378 54.840 0.000 0.000 0.836 13 L CB 0.262 42.322 42.059 0.001 0.000 1.221 13 L HN 0.743 nan 8.230 nan 0.000 0.418 14 C N 4.953 124.253 119.300 -0.001 0.000 2.358 14 C HA 0.658 5.118 4.460 -0.000 0.000 0.342 14 C C 0.078 175.069 174.990 0.001 0.000 1.234 14 C CA -0.855 58.162 59.018 -0.001 0.000 1.969 14 C CB 0.908 28.645 27.740 -0.006 0.000 2.346 14 C HN 0.638 nan 8.230 nan 0.000 0.525 15 L N 2.621 123.848 121.223 0.007 0.000 2.334 15 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 15 L C 0.716 177.594 176.870 0.012 0.000 1.036 15 L CA 0.792 55.641 54.840 0.015 0.000 0.807 15 L CB 1.333 43.407 42.059 0.026 0.000 1.231 15 L HN 0.965 nan 8.230 nan 0.000 0.438 16 G N -0.224 108.584 108.800 0.015 0.000 2.682 16 G HA2 0.655 4.615 3.960 -0.000 0.000 0.303 16 G HA3 0.655 4.615 3.960 -0.000 0.000 0.303 16 G C -1.857 173.070 174.900 0.046 0.000 1.341 16 G CA -0.447 44.639 45.100 -0.024 0.000 0.784 16 G HN 0.779 nan 8.290 nan 0.000 0.497 17 H N -1.805 117.302 119.070 0.061 0.000 2.977 17 H HA 0.753 5.309 4.556 -0.000 0.000 0.350 17 H C -0.411 175.017 175.328 0.165 0.000 1.238 17 H CA -1.022 55.094 56.048 0.113 0.000 1.124 17 H CB 1.112 30.939 29.762 0.109 0.000 1.866 17 H HN 0.788 nan 8.280 nan 0.000 0.550 18 H N 0.884 120.041 119.070 0.144 0.000 2.505 18 H HA 0.856 5.411 4.556 -0.000 0.000 0.358 18 H C -0.837 174.571 175.328 0.134 0.000 1.304 18 H CA -0.560 55.531 56.048 0.071 0.000 1.393 18 H CB 0.701 30.494 29.762 0.052 0.000 1.591 18 H HN 0.938 nan 8.280 nan 0.000 0.595 19 A N 0.324 123.116 122.820 -0.046 0.000 2.583 19 A HA 0.658 4.978 4.320 -0.000 0.000 0.289 19 A C -0.777 176.752 177.584 -0.093 0.000 1.151 19 A CA -0.124 51.843 52.037 -0.117 0.000 0.695 19 A CB 1.337 20.320 19.000 -0.029 0.000 1.290 19 A HN 1.111 nan 8.150 nan 0.000 0.419 20 V N -2.660 117.210 119.914 -0.074 0.000 3.007 20 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 20 V C -2.115 173.967 176.094 -0.020 0.000 1.120 20 V CA -1.279 61.000 62.300 -0.035 0.000 0.980 20 V CB 1.354 33.153 31.823 -0.039 0.000 1.033 20 V HN 0.726 nan 8.190 nan 0.000 0.429 21 P HA -0.090 nan 4.420 nan 0.000 0.214 21 P C 0.125 177.421 177.300 -0.007 0.000 1.163 21 P CA 1.189 64.286 63.100 -0.005 0.000 0.883 21 P CB 0.087 31.787 31.700 -0.000 0.000 0.788 22 N N 0.397 119.093 118.700 -0.006 0.000 2.558 22 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 22 N C 0.168 175.672 175.510 -0.010 0.000 0.979 22 N CA -0.143 52.904 53.050 -0.006 0.000 0.931 22 N CB 1.756 40.242 38.487 -0.002 0.000 1.122 22 N HN 0.058 nan 8.380 nan 0.000 0.508 23 G N 0.543 109.335 108.800 -0.013 0.000 2.511 23 G HA2 0.441 4.401 3.960 -0.000 0.000 0.316 23 G HA3 0.441 4.401 3.960 -0.000 0.000 0.316 23 G C -0.315 174.578 174.900 -0.011 0.000 1.210 23 G CA -0.164 44.926 45.100 -0.017 0.000 0.969 23 G HN 0.239 nan 8.290 nan 0.000 0.492 24 T N 0.785 115.333 114.554 -0.011 0.000 2.867 24 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 24 T C 0.257 174.952 174.700 -0.007 0.000 1.000 24 T CA -0.297 61.800 62.100 -0.006 0.000 1.042 24 T CB 1.293 70.159 68.868 -0.003 0.000 0.973 24 T HN 0.223 nan 8.240 nan 0.000 0.465 25 L N 2.916 124.135 121.223 -0.006 0.000 2.371 25 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 25 L C -0.423 176.444 176.870 -0.006 0.000 1.124 25 L CA -0.597 54.239 54.840 -0.007 0.000 0.816 25 L CB 0.996 43.052 42.059 -0.006 0.000 1.129 25 L HN 0.336 nan 8.230 nan 0.000 0.448 26 V N 2.787 122.697 119.914 -0.007 0.000 3.012 26 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 26 V C -0.536 175.553 176.094 -0.008 0.000 1.166 26 V CA -1.029 61.267 62.300 -0.005 0.000 0.974 26 V CB 2.702 34.522 31.823 -0.005 0.000 1.040 26 V HN 0.649 nan 8.190 nan 0.000 0.428 27 K N 1.755 122.150 120.400 -0.008 0.000 2.143 27 K HA 0.722 5.041 4.320 -0.000 0.000 0.272 27 K C 0.039 176.634 176.600 -0.009 0.000 1.001 27 K CA -0.353 55.928 56.287 -0.011 0.000 0.915 27 K CB 1.704 34.195 32.500 -0.015 0.000 1.047 27 K HN 0.956 nan 8.250 nan 0.000 0.458 28 T N -1.729 112.819 114.554 -0.010 0.000 2.762 28 T HA 0.340 4.690 4.350 -0.000 0.000 0.272 28 T C 1.184 175.878 174.700 -0.010 0.000 0.982 28 T CA -0.896 61.199 62.100 -0.009 0.000 1.013 28 T CB 0.452 69.315 68.868 -0.008 0.000 1.309 28 T HN 0.215 nan 8.240 nan 0.000 0.572 29 I N 1.506 122.071 120.570 -0.008 0.000 2.315 29 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 29 I C 2.588 178.700 176.117 -0.008 0.000 1.117 29 I CA 2.167 63.462 61.300 -0.008 0.000 1.404 29 I CB -1.161 36.836 38.000 -0.006 0.000 1.071 29 I HN 0.994 nan 8.210 nan 0.000 0.419 30 T N -3.675 110.874 114.554 -0.008 0.000 3.023 30 T HA 0.151 4.500 4.350 -0.000 0.000 0.253 30 T C 0.349 175.044 174.700 -0.008 0.000 1.038 30 T CA -0.225 61.870 62.100 -0.008 0.000 0.962 30 T CB 0.405 69.269 68.868 -0.007 0.000 1.018 30 T HN -0.026 nan 8.240 nan 0.000 0.521 31 D N 0.827 121.221 120.400 -0.009 0.000 2.738 31 D HA 0.347 4.987 4.640 -0.000 0.000 0.237 31 D C -0.049 176.245 176.300 -0.010 0.000 1.123 31 D CA -0.533 53.461 54.000 -0.009 0.000 0.856 31 D CB 2.131 42.925 40.800 -0.009 0.000 1.552 31 D HN -0.078 nan 8.370 nan 0.000 0.480 32 D N 0.498 120.892 120.400 -0.010 0.000 2.249 32 D HA -0.034 4.605 4.640 -0.000 0.000 0.205 32 D C -0.398 175.896 176.300 -0.011 0.000 0.962 32 D CA 1.161 55.154 54.000 -0.012 0.000 0.860 32 D CB 0.544 41.337 40.800 -0.011 0.000 0.955 32 D HN 0.263 nan 8.370 nan 0.000 0.505 33 Q N 0.073 119.867 119.800 -0.009 0.000 2.275 33 Q HA 0.459 4.799 4.340 -0.000 0.000 0.258 33 Q C -1.480 174.515 176.000 -0.009 0.000 0.960 33 Q CA -0.319 55.479 55.803 -0.009 0.000 0.801 33 Q CB 2.578 31.312 28.738 -0.008 0.000 1.302 33 Q HN 0.130 nan 8.270 nan 0.000 0.433 34 I N 1.317 121.881 120.570 -0.009 0.000 2.644 34 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 34 I C -1.157 174.953 176.117 -0.012 0.000 1.180 34 I CA -0.449 60.844 61.300 -0.010 0.000 1.040 34 I CB 2.010 40.004 38.000 -0.011 0.000 1.255 34 I HN 0.569 nan 8.210 nan 0.000 0.422 35 E N 6.703 126.895 120.200 -0.013 0.000 2.194 35 E HA 0.456 4.806 4.350 -0.000 0.000 0.284 35 E C -1.074 175.513 176.600 -0.022 0.000 1.035 35 E CA -0.515 55.876 56.400 -0.015 0.000 0.836 35 E CB 1.234 30.926 29.700 -0.013 0.000 1.070 35 E HN 0.454 nan 8.360 nan 0.000 0.401 36 V N 1.215 121.115 119.914 -0.023 0.000 3.103 36 V HA 0.392 4.511 4.120 -0.000 0.000 0.318 36 V C 1.144 177.215 176.094 -0.038 0.000 1.114 36 V CA -0.029 62.252 62.300 -0.031 0.000 1.020 36 V CB 1.153 32.963 31.823 -0.022 0.000 1.085 36 V HN 0.813 nan 8.190 nan 0.000 0.446 37 T N -1.919 112.602 114.554 -0.056 0.000 2.995 37 T HA 0.122 4.471 4.350 -0.000 0.000 0.269 37 T C 0.605 175.287 174.700 -0.030 0.000 1.091 37 T CA 1.216 63.272 62.100 -0.073 0.000 1.128 37 T CB -0.688 68.085 68.868 -0.159 0.000 0.891 37 T HN 0.919 nan 8.240 nan 0.000 0.492 38 N N -0.753 117.940 118.700 -0.011 0.000 2.815 38 N HA 0.485 5.224 4.740 -0.000 0.000 0.253 38 N C -2.231 173.283 175.510 0.008 0.000 1.202 38 N CA -0.323 52.731 53.050 0.006 0.000 0.925 38 N CB 1.617 40.118 38.487 0.023 0.000 1.622 38 N HN 0.363 nan 8.380 nan 0.000 0.497 39 A N 0.817 123.643 122.820 0.010 0.000 2.594 39 A HA 0.714 5.033 4.320 -0.000 0.000 0.295 39 A C -0.795 176.798 177.584 0.014 0.000 1.071 39 A CA -0.560 51.484 52.037 0.012 0.000 0.685 39 A CB 1.389 20.394 19.000 0.009 0.000 1.285 39 A HN 0.524 nan 8.150 nan 0.000 0.405 40 T N -0.876 113.688 114.554 0.016 0.000 2.940 40 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 40 T C -0.256 174.458 174.700 0.023 0.000 1.033 40 T CA -0.615 61.495 62.100 0.017 0.000 1.033 40 T CB 1.574 70.451 68.868 0.014 0.000 1.079 40 T HN 0.700 nan 8.240 nan 0.000 0.496 41 E N 0.327 120.541 120.200 0.024 0.000 2.313 41 E HA 0.316 4.666 4.350 -0.000 0.000 0.276 41 E C -0.060 176.566 176.600 0.044 0.000 1.031 41 E CA -0.503 55.916 56.400 0.033 0.000 0.857 41 E CB 0.430 30.146 29.700 0.027 0.000 1.040 41 E HN 0.667 nan 8.360 nan 0.000 0.408 42 L N 3.170 124.440 121.223 0.078 0.000 2.664 42 L HA 0.268 4.608 4.340 -0.000 0.000 0.233 42 L C -0.341 176.632 176.870 0.172 0.000 1.113 42 L CA -0.133 54.779 54.840 0.119 0.000 0.896 42 L CB 0.665 42.852 42.059 0.214 0.000 1.163 42 L HN 0.298 nan 8.230 nan 0.000 0.497 43 V N 0.646 120.636 119.914 0.127 0.000 2.347 43 V HA 0.221 4.340 4.120 -0.000 0.000 0.280 43 V C -0.036 176.094 176.094 0.061 0.000 1.021 43 V CA -0.605 61.761 62.300 0.110 0.000 0.847 43 V CB 1.489 33.347 31.823 0.058 0.000 0.990 43 V HN 0.112 nan 8.190 nan 0.000 0.444 44 Q N 3.071 122.906 119.800 0.060 0.000 2.281 44 Q HA 0.216 4.556 4.340 -0.000 0.000 0.267 44 Q C 0.731 176.759 176.000 0.047 0.000 1.053 44 Q CA 0.418 56.249 55.803 0.047 0.000 0.905 44 Q CB 1.140 29.907 28.738 0.048 0.000 1.195 44 Q HN 0.804 nan 8.270 nan 0.000 0.398 45 S N 1.120 116.843 115.700 0.039 0.000 2.512 45 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 45 S C -0.064 174.561 174.600 0.042 0.000 1.006 45 S CA 0.144 58.366 58.200 0.038 0.000 0.915 45 S CB 0.366 63.582 63.200 0.027 0.000 0.824 45 S HN 0.667 nan 8.310 nan 0.000 0.497 46 S N 0.395 116.120 115.700 0.040 0.000 2.599 46 S HA 0.784 5.254 4.470 -0.000 0.000 0.287 46 S C -0.734 173.889 174.600 0.039 0.000 1.105 46 S CA -0.651 57.571 58.200 0.037 0.000 0.899 46 S CB 2.170 65.387 63.200 0.029 0.000 1.100 46 S HN 0.000 nan 8.310 nan 0.000 0.482 47 S N -0.045 115.677 115.700 0.037 0.000 2.570 47 S HA 0.561 5.031 4.470 -0.000 0.000 0.286 47 S C 1.096 175.714 174.600 0.029 0.000 1.099 47 S CA -0.035 58.187 58.200 0.036 0.000 0.913 47 S CB 1.417 64.641 63.200 0.040 0.000 1.085 47 S HN 1.099 nan 8.310 nan 0.000 0.480 48 T N 0.632 115.202 114.554 0.027 0.000 3.007 48 T HA 0.199 4.549 4.350 -0.000 0.000 0.270 48 T C 1.484 176.197 174.700 0.022 0.000 1.107 48 T CA 1.230 63.344 62.100 0.022 0.000 1.118 48 T CB -0.605 68.275 68.868 0.021 0.000 0.889 48 T HN 1.769 nan 8.240 nan 0.000 0.506 49 G N 0.841 109.656 108.800 0.025 0.000 2.175 49 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 49 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 49 G C -0.114 174.798 174.900 0.020 0.000 0.982 49 G CA 0.097 45.211 45.100 0.022 0.000 0.641 49 G HN 0.699 nan 8.290 nan 0.000 0.527 50 K N -0.034 120.379 120.400 0.022 0.000 2.270 50 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 50 K C -0.066 176.550 176.600 0.027 0.000 0.936 50 K CA -0.960 55.339 56.287 0.020 0.000 0.809 50 K CB 2.171 34.682 32.500 0.018 0.000 1.131 50 K HN 0.156 nan 8.250 nan 0.000 0.427 51 I N 2.762 123.346 120.570 0.024 0.000 2.352 51 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 51 I C -0.055 176.084 176.117 0.036 0.000 1.036 51 I CA -0.617 60.704 61.300 0.034 0.000 1.336 51 I CB 0.626 38.640 38.000 0.023 0.000 1.407 51 I HN 0.562 nan 8.210 nan 0.000 0.497 52 c N 5.578 124.207 118.600 0.049 0.000 2.593 52 c HA 0.056 4.625 4.570 -0.000 0.000 0.409 52 c C 1.598 175.719 174.090 0.051 0.000 1.304 52 c CA -0.683 55.671 56.329 0.042 0.000 2.007 52 c CB -0.221 42.312 42.510 0.038 0.000 2.614 52 c HN 0.821 nan 8.230 nan 0.000 0.585 53 N N 1.657 120.378 118.700 0.035 0.000 2.370 53 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 53 N C -0.351 175.181 175.510 0.036 0.000 1.156 53 N CA 0.312 53.386 53.050 0.039 0.000 0.839 53 N CB -0.291 38.211 38.487 0.025 0.000 0.989 53 N HN 0.561 nan 8.380 nan 0.000 0.468 54 N N -0.050 118.662 118.700 0.019 0.000 2.242 54 N HA 0.315 5.054 4.740 -0.000 0.000 0.292 54 N C -2.501 172.964 175.510 -0.075 0.000 1.125 54 N CA -1.238 51.802 53.050 -0.018 0.000 0.783 54 N CB 3.067 41.542 38.487 -0.019 0.000 1.558 54 N HN -0.064 nan 8.380 nan 0.000 0.472 55 P HA 0.098 nan 4.420 nan 0.000 0.261 55 P C -0.428 176.790 177.300 -0.137 0.000 1.268 55 P CA 0.360 63.361 63.100 -0.166 0.000 0.833 55 P CB 0.307 31.885 31.700 -0.203 0.000 1.231 56 H N 0.877 120.000 119.070 0.088 0.000 2.562 56 H HA 0.214 4.770 4.556 -0.000 0.000 0.352 56 H C 0.535 175.911 175.328 0.081 0.000 1.125 56 H CA -0.284 55.835 56.048 0.118 0.000 1.379 56 H CB 1.085 30.970 29.762 0.205 0.000 1.464 56 H HN 0.002 nan 8.280 nan 0.000 0.563 57 R N 3.158 123.786 120.500 0.213 0.000 2.291 57 R HA 0.112 4.452 4.340 -0.000 0.000 0.333 57 R C -0.742 175.637 176.300 0.133 0.000 1.082 57 R CA -0.394 55.790 56.100 0.140 0.000 0.948 57 R CB -0.350 30.021 30.300 0.118 0.000 1.009 57 R HN 0.342 nan 8.270 nan 0.000 0.460 58 I N 6.341 126.965 120.570 0.089 0.000 2.304 58 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 58 I C -0.407 175.707 176.117 -0.004 0.000 1.018 58 I CA -0.987 60.332 61.300 0.031 0.000 1.260 58 I CB 0.900 38.909 38.000 0.016 0.000 1.390 58 I HN 0.555 nan 8.210 nan 0.000 0.475 59 L N 6.743 127.930 121.223 -0.061 0.000 2.262 59 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 59 L C -0.032 176.615 176.870 -0.373 0.000 1.035 59 L CA -0.076 54.682 54.840 -0.138 0.000 0.820 59 L CB 0.740 42.755 42.059 -0.074 0.000 1.204 59 L HN 0.388 nan 8.230 nan 0.000 0.424 60 D N 3.288 123.564 120.400 -0.206 0.000 2.338 60 D HA 0.157 4.796 4.640 -0.000 0.000 0.255 60 D C 1.162 177.323 176.300 -0.231 0.000 1.237 60 D CA 0.407 54.277 54.000 -0.217 0.000 0.883 60 D CB 1.718 42.469 40.800 -0.081 0.000 1.087 60 D HN 0.758 nan 8.370 nan 0.000 0.485 61 G N 3.962 112.445 108.800 -0.529 0.000 2.598 61 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 61 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 61 G C 1.493 176.370 174.900 -0.038 0.000 1.131 61 G CA 0.526 45.293 45.100 -0.554 0.000 0.785 61 G HN 0.757 nan 8.290 nan 0.000 0.539 62 I N 0.359 120.932 120.570 0.005 0.000 4.903 62 I HA -0.423 3.746 4.170 -0.000 0.000 0.038 62 I C 1.380 177.528 176.117 0.051 0.000 0.635 62 I CA 2.029 63.364 61.300 0.059 0.000 0.230 62 I CB -0.736 37.335 38.000 0.118 0.000 0.331 62 I HN 0.048 nan 8.210 nan 0.000 0.150 63 D N 1.051 121.504 120.400 0.088 0.000 2.349 63 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 63 D C -0.253 175.999 176.300 -0.080 0.000 1.029 63 D CA 0.612 54.615 54.000 0.005 0.000 0.879 63 D CB -0.134 40.703 40.800 0.062 0.000 0.906 63 D HN 0.268 nan 8.370 nan 0.000 0.528 64 c N 0.748 119.317 118.600 -0.051 0.000 2.455 64 c HA 0.487 5.057 4.570 -0.000 0.000 0.320 64 c C 0.655 174.675 174.090 -0.116 0.000 1.226 64 c CA -1.150 55.095 56.329 -0.140 0.000 1.569 64 c CB 1.073 43.457 42.510 -0.211 0.000 2.200 64 c HN 0.270 nan 8.230 nan 0.000 0.491 65 T N 0.563 115.055 114.554 -0.103 0.000 2.898 65 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 65 T C 1.049 175.552 174.700 -0.328 0.000 1.049 65 T CA -0.448 61.575 62.100 -0.128 0.000 1.095 65 T CB 0.494 69.337 68.868 -0.041 0.000 0.976 65 T HN 0.551 nan 8.240 nan 0.000 0.539 66 L N 2.278 123.099 121.223 -0.671 0.000 2.081 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 66 L C 2.197 178.700 176.870 -0.612 0.000 1.080 66 L CA 1.612 55.809 54.840 -1.072 0.000 0.754 66 L CB -0.861 40.299 42.059 -1.498 0.000 0.893 66 L HN 0.767 nan 8.230 nan 0.000 0.433 67 I N -0.392 119.920 120.570 -0.431 0.000 2.226 67 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 67 I C 2.156 178.125 176.117 -0.247 0.000 1.100 67 I CA 1.313 62.411 61.300 -0.337 0.000 1.374 67 I CB -1.377 36.472 38.000 -0.251 0.000 1.057 67 I HN 0.310 nan 8.210 nan 0.000 0.413 68 D N 1.227 121.547 120.400 -0.134 0.000 2.149 68 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 68 D C 2.246 178.459 176.300 -0.144 0.000 0.990 68 D CA 1.548 55.493 54.000 -0.092 0.000 0.839 68 D CB -0.010 40.768 40.800 -0.037 0.000 0.948 68 D HN 0.309 nan 8.370 nan 0.000 0.460 69 A N 0.488 123.180 122.820 -0.212 0.000 1.972 69 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 69 A C 2.176 179.701 177.584 -0.098 0.000 1.169 69 A CA 0.948 52.901 52.037 -0.140 0.000 0.635 69 A CB -0.539 18.307 19.000 -0.256 0.000 0.810 69 A HN 0.267 nan 8.150 nan 0.000 0.446 70 L N -0.388 120.704 121.223 -0.219 0.000 2.007 70 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 70 L C 2.301 179.099 176.870 -0.120 0.000 1.073 70 L CA 1.556 56.245 54.840 -0.250 0.000 0.744 70 L CB -0.419 41.359 42.059 -0.469 0.000 0.898 70 L HN 0.365 nan 8.230 nan 0.000 0.435 71 L N 0.232 121.311 121.223 -0.239 0.000 2.043 71 L HA -0.093 4.246 4.340 -0.000 0.000 0.212 71 L C 1.362 178.192 176.870 -0.066 0.000 1.075 71 L CA 1.132 55.788 54.840 -0.306 0.000 0.752 71 L CB -1.134 40.487 42.059 -0.731 0.000 0.891 71 L HN 0.686 nan 8.230 nan 0.000 0.432 72 G N 0.656 109.461 108.800 0.010 0.000 2.356 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.233 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.233 72 G C -0.144 174.819 174.900 0.105 0.000 1.105 72 G CA -0.029 45.101 45.100 0.050 0.000 0.861 72 G HN 0.322 nan 8.290 nan 0.000 0.493 73 D N 0.256 120.722 120.400 0.111 0.000 2.520 73 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 73 D C 0.067 176.337 176.300 -0.050 0.000 1.160 73 D CA -1.294 52.703 54.000 -0.005 0.000 0.877 73 D CB 0.970 41.774 40.800 0.006 0.000 1.150 73 D HN 0.170 nan 8.370 nan 0.000 0.494 74 P HA -0.226 nan 4.420 nan 0.000 0.217 74 P C 1.177 178.514 177.300 0.061 0.000 1.158 74 P CA 1.678 64.795 63.100 0.028 0.000 0.887 74 P CB -0.263 31.467 31.700 0.050 0.000 0.792 75 H N -1.915 117.178 119.070 0.038 0.000 2.567 75 H HA 0.040 4.596 4.556 -0.000 0.000 0.276 75 H C 0.387 175.746 175.328 0.052 0.000 1.016 75 H CA 0.829 56.905 56.048 0.047 0.000 1.186 75 H CB -1.038 28.767 29.762 0.072 0.000 1.351 75 H HN 0.155 nan 8.280 nan 0.000 0.605 76 c N 1.252 119.683 118.600 -0.282 0.000 3.000 76 c HA 0.142 4.712 4.570 -0.000 0.000 0.286 76 c C 1.561 175.694 174.090 0.071 0.000 1.343 76 c CA -0.558 55.721 56.329 -0.084 0.000 1.742 76 c CB -0.112 42.295 42.510 -0.173 0.000 2.200 76 c HN 0.434 nan 8.230 nan 0.000 0.621 77 D N 1.744 122.146 120.400 0.004 0.000 2.182 77 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 77 D C 2.130 178.416 176.300 -0.023 0.000 0.986 77 D CA 1.155 55.160 54.000 0.009 0.000 0.847 77 D CB -0.087 40.716 40.800 0.005 0.000 0.942 77 D HN 0.336 nan 8.370 nan 0.000 0.467 78 V N 0.391 120.234 119.914 -0.118 0.000 2.439 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 78 V C 1.917 177.826 176.094 -0.308 0.000 1.074 78 V CA 1.357 63.491 62.300 -0.275 0.000 1.076 78 V CB -0.880 30.632 31.823 -0.518 0.000 0.664 78 V HN 0.098 nan 8.190 nan 0.000 0.461 79 F N -0.206 119.752 119.950 0.012 0.000 2.811 79 F HA 0.156 4.683 4.527 -0.000 0.000 0.301 79 F C 1.463 177.318 175.800 0.091 0.000 1.151 79 F CA -0.307 57.727 58.000 0.057 0.000 1.412 79 F CB -0.612 38.425 39.000 0.062 0.000 1.113 79 F HN 0.211 nan 8.300 nan 0.000 0.579 80 Q N 1.213 121.113 119.800 0.167 0.000 2.269 80 Q HA -0.086 4.254 4.340 -0.000 0.000 0.300 80 Q C 0.647 176.745 176.000 0.162 0.000 1.070 80 Q CA 0.570 56.461 55.803 0.146 0.000 0.957 80 Q CB -0.125 28.654 28.738 0.069 0.000 1.131 80 Q HN 0.457 nan 8.270 nan 0.000 0.377 81 N N 0.336 119.161 118.700 0.208 0.000 2.863 81 N HA -0.175 4.565 4.740 -0.000 0.000 0.245 81 N C -0.284 175.340 175.510 0.190 0.000 1.001 81 N CA 0.193 53.350 53.050 0.178 0.000 0.901 81 N CB -0.111 38.441 38.487 0.109 0.000 1.124 81 N HN 0.560 nan 8.380 nan 0.000 0.582 82 E N 0.944 121.306 120.200 0.271 0.000 2.435 82 E HA 0.184 4.533 4.350 -0.000 0.000 0.256 82 E C 0.630 177.443 176.600 0.356 0.000 1.245 82 E CA 0.895 57.486 56.400 0.319 0.000 0.989 82 E CB 0.792 30.760 29.700 0.448 0.000 0.983 82 E HN 0.371 nan 8.360 nan 0.000 0.480 83 T N -1.874 112.899 114.554 0.365 0.000 2.932 83 T HA 0.652 5.002 4.350 -0.000 0.000 0.318 83 T C -1.345 173.547 174.700 0.319 0.000 1.265 83 T CA -1.075 61.115 62.100 0.150 0.000 1.036 83 T CB 0.686 69.549 68.868 -0.010 0.000 1.209 83 T HN 0.591 nan 8.240 nan 0.000 0.484 84 W N 0.719 122.061 121.300 0.070 0.000 3.213 84 W HA 0.734 5.394 4.660 -0.000 0.000 0.318 84 W C -0.572 175.962 176.519 0.026 0.000 1.248 84 W CA -0.946 56.427 57.345 0.047 0.000 1.187 84 W CB 0.603 30.108 29.460 0.076 0.000 1.403 84 W HN 0.448 nan 8.180 nan 0.000 0.556 85 D N 0.880 121.380 120.400 0.167 0.000 2.162 85 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 85 D C -0.239 176.096 176.300 0.060 0.000 0.964 85 D CA 1.166 55.232 54.000 0.110 0.000 0.847 85 D CB 0.550 41.453 40.800 0.172 0.000 0.988 85 D HN 0.242 nan 8.370 nan 0.000 0.480 86 L N 0.364 121.601 121.223 0.023 0.000 2.441 86 L HA 0.360 4.700 4.340 -0.000 0.000 0.270 86 L C -1.548 175.302 176.870 -0.033 0.000 0.973 86 L CA -0.793 53.923 54.840 -0.206 0.000 0.842 86 L CB 1.695 43.372 42.059 -0.636 0.000 1.239 86 L HN -0.230 nan 8.230 nan 0.000 0.406 87 F N 5.609 125.371 119.950 -0.313 0.000 2.411 87 F HA 0.622 5.149 4.527 -0.000 0.000 0.350 87 F C -0.451 175.128 175.800 -0.367 0.000 1.114 87 F CA -0.432 57.233 58.000 -0.558 0.000 1.135 87 F CB 1.149 39.441 39.000 -1.180 0.000 1.120 87 F HN 0.247 nan 8.300 nan 0.000 0.495 88 V N 6.272 125.944 119.914 -0.403 0.000 2.333 88 V HA 0.209 4.329 4.120 -0.000 0.000 0.274 88 V C -0.271 175.727 176.094 -0.160 0.000 1.028 88 V CA -0.715 61.463 62.300 -0.203 0.000 0.851 88 V CB 1.068 32.776 31.823 -0.192 0.000 1.000 88 V HN 0.686 nan 8.190 nan 0.000 0.456 89 E N 5.074 125.282 120.200 0.013 0.000 2.200 89 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 89 E C -0.484 176.109 176.600 -0.012 0.000 1.015 89 E CA -0.754 55.666 56.400 0.034 0.000 0.819 89 E CB 1.243 30.967 29.700 0.041 0.000 1.081 89 E HN 0.463 nan 8.360 nan 0.000 0.397 90 R N 1.247 121.737 120.500 -0.016 0.000 2.457 90 R HA 0.131 4.470 4.340 -0.000 0.000 0.284 90 R C 1.087 177.394 176.300 0.011 0.000 1.024 90 R CA -0.249 55.847 56.100 -0.005 0.000 1.025 90 R CB 1.046 31.346 30.300 -0.001 0.000 1.063 90 R HN 0.603 nan 8.270 nan 0.000 0.493 91 S N 1.070 116.778 115.700 0.014 0.000 2.442 91 S HA -0.136 4.333 4.470 -0.000 0.000 0.236 91 S C 1.269 175.893 174.600 0.040 0.000 1.007 91 S CA 0.905 59.116 58.200 0.019 0.000 0.965 91 S CB -0.017 63.190 63.200 0.012 0.000 0.773 91 S HN 0.414 nan 8.310 nan 0.000 0.504 92 K N 1.981 122.415 120.400 0.057 0.000 2.525 92 K HA 0.427 4.747 4.320 -0.000 0.000 0.192 92 K C 0.684 177.384 176.600 0.166 0.000 1.029 92 K CA 0.330 56.679 56.287 0.104 0.000 1.029 92 K CB -0.443 32.119 32.500 0.104 0.000 0.814 92 K HN 0.527 nan 8.250 nan 0.000 0.503 93 A N 1.043 123.918 122.820 0.092 0.000 2.531 93 A HA 0.315 4.635 4.320 -0.000 0.000 0.236 93 A C -0.090 177.561 177.584 0.111 0.000 1.062 93 A CA 0.203 52.261 52.037 0.036 0.000 0.760 93 A CB -0.409 18.586 19.000 -0.008 0.000 0.995 93 A HN 0.300 nan 8.150 nan 0.000 0.501 94 F N -0.435 119.579 119.950 0.108 0.000 2.599 94 F HA 0.752 5.278 4.527 -0.000 0.000 0.311 94 F C -0.185 175.715 175.800 0.167 0.000 1.076 94 F CA -1.008 57.035 58.000 0.072 0.000 0.937 94 F CB 1.173 40.170 39.000 -0.006 0.000 1.282 94 F HN 0.300 nan 8.300 nan 0.000 0.460 95 S N 1.261 117.155 115.700 0.323 0.000 2.541 95 S HA 0.368 4.838 4.470 -0.000 0.000 0.283 95 S C -0.212 174.612 174.600 0.373 0.000 1.196 95 S CA -0.733 57.664 58.200 0.329 0.000 1.062 95 S CB 0.815 64.178 63.200 0.272 0.000 1.009 95 S HN 0.808 nan 8.310 nan 0.000 0.502 96 N N 0.891 119.803 118.700 0.352 0.000 2.475 96 N HA 0.214 4.954 4.740 -0.000 0.000 0.272 96 N C -0.885 174.698 175.510 0.120 0.000 1.482 96 N CA -0.004 53.198 53.050 0.253 0.000 0.863 96 N CB 0.599 39.277 38.487 0.317 0.000 1.400 96 N HN 0.537 nan 8.380 nan 0.000 0.489 97 c N -0.510 118.124 118.600 0.056 0.000 3.277 97 c HA 0.475 5.045 4.570 -0.000 0.000 0.367 97 c C -0.259 173.775 174.090 -0.093 0.000 1.949 97 c CA -0.501 55.733 56.329 -0.157 0.000 1.428 97 c CB 0.222 42.397 42.510 -0.557 0.000 2.409 97 c HN 0.389 nan 8.230 nan 0.000 0.460 98 Y N 2.619 122.731 120.300 -0.313 0.000 2.904 98 Y HA 0.160 4.710 4.550 -0.000 0.000 0.336 98 Y C -1.755 174.257 175.900 0.187 0.000 1.263 98 Y CA 0.333 58.409 58.100 -0.041 0.000 1.547 98 Y CB 0.468 38.926 38.460 -0.003 0.000 1.272 98 Y HN 0.451 nan 8.280 nan 0.000 0.596 99 P HA 0.136 nan 4.420 nan 0.000 0.280 99 P C -1.740 175.804 177.300 0.407 0.000 1.244 99 P CA 0.249 63.472 63.100 0.205 0.000 0.784 99 P CB 0.374 32.072 31.700 -0.004 0.000 0.913 100 Y N -0.035 120.368 120.300 0.171 0.000 2.615 100 Y HA 0.794 5.344 4.550 -0.000 0.000 0.341 100 Y C -1.370 174.562 175.900 0.054 0.000 1.089 100 Y CA -1.391 56.788 58.100 0.131 0.000 1.049 100 Y CB 1.477 39.991 38.460 0.090 0.000 1.296 100 Y HN 0.317 nan 8.280 nan 0.000 0.470 101 D N 0.302 120.759 120.400 0.095 0.000 2.819 101 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 101 D C -1.738 174.599 176.300 0.062 0.000 1.160 101 D CA -0.615 53.366 54.000 -0.030 0.000 0.858 101 D CB 2.332 43.096 40.800 -0.059 0.000 1.610 101 D HN 0.546 nan 8.370 nan 0.000 0.481 102 V N 2.255 122.223 119.914 0.090 0.000 2.313 102 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 102 V C -2.228 173.858 176.094 -0.013 0.000 1.017 102 V CA -1.543 60.770 62.300 0.023 0.000 0.823 102 V CB 0.961 32.867 31.823 0.139 0.000 1.010 102 V HN 0.472 nan 8.190 nan 0.000 0.443 103 P HA 0.065 nan 4.420 nan 0.000 0.262 103 P C 0.256 177.563 177.300 0.011 0.000 1.182 103 P CA 0.581 63.641 63.100 -0.067 0.000 0.761 103 P CB 0.182 31.813 31.700 -0.116 0.000 0.795 104 D N 1.874 122.313 120.400 0.065 0.000 2.699 104 D HA -0.267 4.373 4.640 -0.000 0.000 0.239 104 D C 0.407 176.780 176.300 0.121 0.000 1.136 104 D CA 0.495 54.560 54.000 0.109 0.000 0.668 104 D CB -1.527 39.359 40.800 0.144 0.000 1.060 104 D HN 0.452 nan 8.370 nan 0.000 0.429 105 Y N 0.253 120.540 120.300 -0.022 0.000 2.114 105 Y HA -0.247 4.302 4.550 -0.000 0.000 0.282 105 Y C 2.241 178.097 175.900 -0.073 0.000 1.165 105 Y CA 3.000 61.067 58.100 -0.054 0.000 1.148 105 Y CB -0.513 37.907 38.460 -0.066 0.000 0.972 105 Y HN 0.272 nan 8.280 nan 0.000 0.504 106 A N -1.172 121.723 122.820 0.124 0.000 1.933 106 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 106 A C 2.428 179.958 177.584 -0.091 0.000 1.175 106 A CA 1.962 54.017 52.037 0.029 0.000 0.628 106 A CB -1.076 17.962 19.000 0.063 0.000 0.814 106 A HN 0.496 nan 8.150 nan 0.000 0.444 107 S N -0.802 114.862 115.700 -0.059 0.000 2.357 107 S HA -0.083 4.386 4.470 -0.000 0.000 0.221 107 S C 1.858 176.283 174.600 -0.292 0.000 1.031 107 S CA 1.253 59.400 58.200 -0.090 0.000 0.982 107 S CB -0.361 62.883 63.200 0.073 0.000 0.853 107 S HN 0.477 nan 8.310 nan 0.000 0.458 108 L N 2.223 123.223 121.223 -0.372 0.000 2.042 108 L HA -0.026 4.313 4.340 -0.000 0.000 0.210 108 L C 2.311 178.849 176.870 -0.553 0.000 1.076 108 L CA 1.771 56.237 54.840 -0.623 0.000 0.749 108 L CB -0.573 41.159 42.059 -0.544 0.000 0.893 108 L HN 0.165 nan 8.230 nan 0.000 0.432 109 R N -1.307 118.870 120.500 -0.539 0.000 2.091 109 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 109 R C 2.523 178.619 176.300 -0.339 0.000 1.136 109 R CA 1.671 57.475 56.100 -0.494 0.000 0.959 109 R CB -0.420 29.588 30.300 -0.487 0.000 0.856 109 R HN 0.517 nan 8.270 nan 0.000 0.437 110 S N 0.513 116.054 115.700 -0.265 0.000 2.345 110 S HA -0.135 4.334 4.470 -0.000 0.000 0.220 110 S C 2.024 176.513 174.600 -0.186 0.000 1.031 110 S CA 1.453 59.547 58.200 -0.177 0.000 0.996 110 S CB -0.310 62.813 63.200 -0.128 0.000 0.882 110 S HN 0.420 nan 8.310 nan 0.000 0.445 111 L N 0.947 122.006 121.223 -0.274 0.000 2.093 111 L HA 0.107 4.446 4.340 -0.000 0.000 0.208 111 L C 2.209 178.942 176.870 -0.228 0.000 1.085 111 L CA 1.513 56.191 54.840 -0.271 0.000 0.755 111 L CB -1.162 40.642 42.059 -0.425 0.000 0.904 111 L HN 0.178 nan 8.230 nan 0.000 0.435 112 V N 1.024 120.772 119.914 -0.277 0.000 2.270 112 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 112 V C 3.119 179.242 176.094 0.049 0.000 1.043 112 V CA 1.805 63.999 62.300 -0.177 0.000 1.014 112 V CB -1.450 30.197 31.823 -0.295 0.000 0.645 112 V HN 0.643 nan 8.190 nan 0.000 0.447 113 A N -0.676 122.142 122.820 -0.004 0.000 1.927 113 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 113 A C 2.543 180.280 177.584 0.255 0.000 1.185 113 A CA 2.598 54.742 52.037 0.179 0.000 0.639 113 A CB -0.817 18.162 19.000 -0.035 0.000 0.820 113 A HN 0.480 nan 8.150 nan 0.000 0.451 114 S N -1.243 114.494 115.700 0.061 0.000 2.414 114 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 114 S C 2.292 176.866 174.600 -0.045 0.000 1.022 114 S CA 1.452 59.664 58.200 0.019 0.000 0.958 114 S CB -0.381 62.808 63.200 -0.019 0.000 0.797 114 S HN 0.680 nan 8.310 nan 0.000 0.493 115 S N 0.260 115.914 115.700 -0.076 0.000 2.382 115 S HA 0.046 4.515 4.470 -0.000 0.000 0.228 115 S C 1.526 175.948 174.600 -0.297 0.000 1.027 115 S CA 1.842 59.959 58.200 -0.139 0.000 0.991 115 S CB -0.823 62.307 63.200 -0.115 0.000 0.823 115 S HN 1.190 nan 8.310 nan 0.000 0.469 116 G N -0.114 108.388 108.800 -0.496 0.000 2.143 116 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.248 116 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.248 116 G C 0.238 174.127 174.900 -1.686 0.000 0.991 116 G CA 0.726 45.022 45.100 -1.339 0.000 0.689 116 G HN 0.977 nan 8.290 nan 0.000 0.522 117 T N -1.118 112.789 114.554 -1.078 0.000 2.894 117 T HA 0.616 4.966 4.350 -0.000 0.000 0.309 117 T C 0.286 174.967 174.700 -0.031 0.000 1.208 117 T CA -0.571 61.224 62.100 -0.509 0.000 1.016 117 T CB 1.246 69.965 68.868 -0.248 0.000 1.192 117 T HN 0.451 nan 8.240 nan 0.000 0.491 118 L N 2.336 123.702 121.223 0.238 0.000 3.066 118 L HA 0.429 4.768 4.340 -0.000 0.000 0.265 118 L C 0.813 177.960 176.870 0.461 0.000 1.232 118 L CA -0.313 54.786 54.840 0.432 0.000 1.031 118 L CB 0.370 42.703 42.059 0.456 0.000 1.379 118 L HN 0.671 nan 8.230 nan 0.000 0.563 119 E N 1.585 121.944 120.200 0.264 0.000 2.493 119 E HA -0.054 4.296 4.350 -0.000 0.000 0.255 119 E C -1.100 175.578 176.600 0.131 0.000 0.999 119 E CA 0.123 56.610 56.400 0.145 0.000 0.934 119 E CB 0.377 30.091 29.700 0.024 0.000 0.940 119 E HN 0.118 nan 8.360 nan 0.000 0.473 120 F N 5.468 125.313 119.950 -0.175 0.000 2.493 120 F HA 0.423 4.950 4.527 -0.000 0.000 0.329 120 F C -1.144 174.409 175.800 -0.413 0.000 1.126 120 F CA -1.038 56.685 58.000 -0.461 0.000 0.937 120 F CB 0.859 39.528 39.000 -0.553 0.000 1.146 120 F HN 0.334 nan 8.300 nan 0.000 0.442 121 I N 4.854 124.745 120.570 -1.130 0.000 2.330 121 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 121 I C 0.107 175.687 176.117 -0.895 0.000 1.001 121 I CA -0.165 60.615 61.300 -0.867 0.000 1.193 121 I CB 1.642 39.069 38.000 -0.955 0.000 1.345 121 I HN 0.521 nan 8.210 nan 0.000 0.461 122 T N 6.208 120.561 114.554 -0.335 0.000 2.901 122 T HA 0.271 4.621 4.350 -0.000 0.000 0.301 122 T C 0.084 174.751 174.700 -0.055 0.000 1.012 122 T CA -0.281 61.772 62.100 -0.078 0.000 1.135 122 T CB 0.319 69.258 68.868 0.118 0.000 0.936 122 T HN 0.477 nan 8.240 nan 0.000 0.539 123 E N 0.724 120.964 120.200 0.067 0.000 2.263 123 E HA 0.474 4.824 4.350 -0.000 0.000 0.264 123 E C 0.568 177.176 176.600 0.012 0.000 0.923 123 E CA -0.992 55.411 56.400 0.005 0.000 0.802 123 E CB 1.349 31.003 29.700 -0.076 0.000 1.228 123 E HN 0.691 nan 8.360 nan 0.000 0.417 124 G N 1.793 110.526 108.800 -0.111 0.000 3.353 124 G HA2 0.073 4.032 3.960 -0.000 0.000 0.247 124 G HA3 0.073 4.032 3.960 -0.000 0.000 0.247 124 G C -0.347 174.448 174.900 -0.176 0.000 1.025 124 G CA -0.236 44.810 45.100 -0.090 0.000 1.863 124 G HN 0.267 nan 8.290 nan 0.000 0.635 125 F N 1.091 120.972 119.950 -0.116 0.000 2.602 125 F HA 0.097 4.624 4.527 -0.000 0.000 0.385 125 F C 1.250 176.710 175.800 -0.566 0.000 1.063 125 F CA 0.523 58.275 58.000 -0.413 0.000 1.233 125 F CB 0.785 39.546 39.000 -0.398 0.000 1.067 125 F HN -0.067 nan 8.300 nan 0.000 0.564 126 T N 4.020 118.287 114.554 -0.478 0.000 2.744 126 T HA 0.208 4.557 4.350 -0.000 0.000 0.291 126 T C -0.869 173.516 174.700 -0.524 0.000 0.957 126 T CA -0.377 61.503 62.100 -0.367 0.000 1.002 126 T CB 0.169 68.916 68.868 -0.201 0.000 0.919 126 T HN 0.442 nan 8.240 nan 0.000 0.468 127 W N 2.657 123.992 121.300 0.058 0.000 2.406 127 W HA 0.338 4.998 4.660 -0.000 0.000 0.308 127 W C 0.100 176.603 176.519 -0.028 0.000 0.965 127 W CA -0.921 56.429 57.345 0.008 0.000 1.589 127 W CB 0.241 29.702 29.460 0.001 0.000 1.417 127 W HN 0.410 nan 8.180 nan 0.000 0.415 128 T N 1.536 116.154 114.554 0.106 0.000 2.794 128 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 128 T C 1.068 175.777 174.700 0.015 0.000 0.949 128 T CA 0.732 62.859 62.100 0.045 0.000 1.101 128 T CB 1.180 70.053 68.868 0.009 0.000 0.905 128 T HN 0.805 nan 8.240 nan 0.000 0.516 129 G N 1.926 110.724 108.800 -0.004 0.000 2.179 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 129 G C 0.095 174.939 174.900 -0.094 0.000 0.990 129 G CA -0.075 44.999 45.100 -0.042 0.000 0.646 129 G HN 1.192 nan 8.290 nan 0.000 0.517 130 V N -2.113 117.746 119.914 -0.091 0.000 2.960 130 V HA 0.916 5.036 4.120 -0.000 0.000 0.315 130 V C 0.232 176.296 176.094 -0.050 0.000 1.087 130 V CA -0.421 61.793 62.300 -0.143 0.000 0.982 130 V CB 1.694 33.349 31.823 -0.281 0.000 1.039 130 V HN 0.328 nan 8.190 nan 0.000 0.437 131 T N 3.235 117.758 114.554 -0.052 0.000 2.780 131 T HA 0.401 4.751 4.350 -0.000 0.000 0.294 131 T C -0.056 174.606 174.700 -0.063 0.000 0.949 131 T CA -0.160 61.910 62.100 -0.050 0.000 1.074 131 T CB 0.711 69.532 68.868 -0.079 0.000 0.910 131 T HN 0.819 nan 8.240 nan 0.000 0.501 132 Q N 1.838 121.622 119.800 -0.027 0.000 2.237 132 Q HA 0.333 4.673 4.340 -0.000 0.000 0.219 132 Q C 0.359 176.330 176.000 -0.048 0.000 0.999 132 Q CA -0.951 54.840 55.803 -0.020 0.000 0.959 132 Q CB 0.520 29.301 28.738 0.071 0.000 1.173 132 Q HN 0.637 nan 8.270 nan 0.000 0.527 133 N N -0.734 117.952 118.700 -0.023 0.000 2.747 133 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 133 N C -0.214 175.238 175.510 -0.096 0.000 1.107 133 N CA 0.665 53.709 53.050 -0.009 0.000 0.707 133 N CB -1.450 37.052 38.487 0.026 0.000 1.054 133 N HN 0.836 nan 8.380 nan 0.000 0.555 134 G N -0.392 108.266 108.800 -0.237 0.000 2.559 134 G HA2 0.428 4.388 3.960 -0.000 0.000 0.235 134 G HA3 0.428 4.388 3.960 -0.000 0.000 0.235 134 G C 0.660 175.416 174.900 -0.240 0.000 1.266 134 G CA 0.517 45.334 45.100 -0.471 0.000 0.847 134 G HN 0.400 nan 8.290 nan 0.000 0.583 135 G N -1.306 107.394 108.800 -0.167 0.000 2.733 135 G HA2 0.681 4.640 3.960 -0.000 0.000 0.288 135 G HA3 0.681 4.640 3.960 -0.000 0.000 0.288 135 G C -1.035 174.013 174.900 0.247 0.000 1.373 135 G CA 0.182 45.356 45.100 0.123 0.000 0.895 135 G HN 1.218 nan 8.290 nan 0.000 0.479 136 S N -1.360 114.551 115.700 0.352 0.000 2.579 136 S HA 0.378 4.848 4.470 -0.000 0.000 0.272 136 S C -0.034 174.678 174.600 0.187 0.000 1.141 136 S CA -0.783 57.623 58.200 0.344 0.000 0.843 136 S CB 1.700 65.269 63.200 0.615 0.000 1.122 136 S HN 0.394 nan 8.310 nan 0.000 0.468 137 N N 1.676 120.442 118.700 0.111 0.000 2.467 137 N HA 0.094 4.833 4.740 -0.000 0.000 0.184 137 N C 1.456 176.974 175.510 0.014 0.000 1.106 137 N CA 0.859 53.941 53.050 0.054 0.000 0.892 137 N CB -0.100 38.408 38.487 0.035 0.000 0.969 137 N HN 0.659 nan 8.380 nan 0.000 0.454 138 A N -0.327 122.483 122.820 -0.017 0.000 2.119 138 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 138 A C 1.047 178.608 177.584 -0.038 0.000 1.153 138 A CA 0.397 52.379 52.037 -0.092 0.000 0.692 138 A CB -0.047 18.799 19.000 -0.257 0.000 0.799 138 A HN 0.349 nan 8.150 nan 0.000 0.458 139 c N 0.875 119.486 118.600 0.019 0.000 2.949 139 c HA 0.553 5.123 4.570 -0.000 0.000 0.306 139 c C -0.503 173.612 174.090 0.042 0.000 1.045 139 c CA -1.076 55.254 56.329 0.002 0.000 1.414 139 c CB -0.825 41.648 42.510 -0.061 0.000 1.854 139 c HN 0.412 nan 8.230 nan 0.000 0.487 140 K N 3.645 124.070 120.400 0.040 0.000 2.130 140 K HA 0.603 4.923 4.320 -0.000 0.000 0.268 140 K C -0.377 176.255 176.600 0.053 0.000 0.983 140 K CA -0.343 55.974 56.287 0.051 0.000 0.893 140 K CB 1.206 33.732 32.500 0.043 0.000 1.066 140 K HN 0.643 nan 8.250 nan 0.000 0.450 141 R N 1.712 122.245 120.500 0.056 0.000 2.360 141 R HA 0.412 4.752 4.340 -0.000 0.000 0.318 141 R C 0.337 176.666 176.300 0.047 0.000 0.950 141 R CA -0.525 55.607 56.100 0.053 0.000 0.837 141 R CB 1.413 31.746 30.300 0.055 0.000 1.165 141 R HN 0.870 nan 8.270 nan 0.000 0.458 142 G N 4.203 113.029 108.800 0.043 0.000 2.556 142 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.283 142 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.283 142 G C -1.130 173.789 174.900 0.033 0.000 1.177 142 G CA 0.000 45.121 45.100 0.036 0.000 0.978 142 G HN 0.528 nan 8.290 nan 0.000 0.554 143 P HA 0.196 nan 4.420 nan 0.000 0.214 143 P C 1.321 178.638 177.300 0.027 0.000 1.162 143 P CA 2.503 65.618 63.100 0.025 0.000 0.874 143 P CB -0.439 31.274 31.700 0.022 0.000 0.784 144 G N -0.248 108.570 108.800 0.030 0.000 2.971 144 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 144 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 144 G C -0.464 174.462 174.900 0.044 0.000 1.351 144 G CA 0.034 45.153 45.100 0.033 0.000 1.039 144 G HN 0.332 nan 8.290 nan 0.000 0.563 145 S N -1.603 114.126 115.700 0.049 0.000 2.572 145 S HA 0.573 5.042 4.470 -0.000 0.000 0.267 145 S C 0.428 175.083 174.600 0.092 0.000 1.361 145 S CA 0.464 58.708 58.200 0.073 0.000 1.009 145 S CB 1.007 64.250 63.200 0.071 0.000 0.888 145 S HN 1.765 nan 8.310 nan 0.000 0.553 146 G N -0.060 108.823 108.800 0.138 0.000 2.634 146 G HA2 0.640 4.600 3.960 -0.000 0.000 0.309 146 G HA3 0.640 4.600 3.960 -0.000 0.000 0.309 146 G C -1.801 173.278 174.900 0.297 0.000 1.299 146 G CA -0.688 44.513 45.100 0.168 0.000 0.798 146 G HN 0.813 nan 8.290 nan 0.000 0.490 147 F N -1.619 118.333 119.950 0.003 0.000 2.817 147 F HA 0.643 5.169 4.527 -0.000 0.000 0.317 147 F C -1.096 174.638 175.800 -0.111 0.000 1.168 147 F CA -1.747 56.222 58.000 -0.052 0.000 0.911 147 F CB 0.955 40.022 39.000 0.112 0.000 1.337 147 F HN 0.472 nan 8.300 nan 0.000 0.464 148 F N 2.361 121.929 119.950 -0.637 0.000 2.612 148 F HA 0.061 4.588 4.527 -0.000 0.000 0.389 148 F C 1.746 177.486 175.800 -0.100 0.000 1.055 148 F CA 0.933 58.694 58.000 -0.399 0.000 1.232 148 F CB 0.380 39.024 39.000 -0.594 0.000 1.044 148 F HN 0.483 nan 8.300 nan 0.000 0.560 149 S N 2.556 118.311 115.700 0.092 0.000 2.400 149 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 149 S C 1.737 176.340 174.600 0.004 0.000 1.025 149 S CA 0.821 59.053 58.200 0.052 0.000 0.993 149 S CB -0.084 63.117 63.200 0.001 0.000 0.808 149 S HN 0.609 nan 8.310 nan 0.000 0.478 150 R N 0.576 121.051 120.500 -0.042 0.000 2.334 150 R HA 0.490 4.830 4.340 -0.000 0.000 0.216 150 R C 0.131 176.464 176.300 0.055 0.000 0.905 150 R CA -0.004 55.985 56.100 -0.186 0.000 1.064 150 R CB -0.476 29.599 30.300 -0.375 0.000 1.046 150 R HN 0.443 nan 8.270 nan 0.000 0.508 151 L N 0.487 121.808 121.223 0.163 0.000 2.313 151 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 151 L C -0.053 177.041 176.870 0.374 0.000 1.010 151 L CA -1.001 53.997 54.840 0.263 0.000 0.814 151 L CB 1.353 43.554 42.059 0.236 0.000 1.304 151 L HN -0.163 nan 8.230 nan 0.000 0.441 152 N N 0.801 119.665 118.700 0.273 0.000 2.540 152 N HA 0.132 4.871 4.740 -0.000 0.000 0.275 152 N C -1.548 174.009 175.510 0.078 0.000 1.053 152 N CA -0.500 52.648 53.050 0.165 0.000 0.876 152 N CB 1.062 39.588 38.487 0.066 0.000 1.284 152 N HN 0.433 nan 8.380 nan 0.000 0.518 153 W N 6.916 128.056 121.300 -0.267 0.000 2.585 153 W HA 0.333 4.992 4.660 -0.000 0.000 0.337 153 W C -0.905 175.459 176.519 -0.258 0.000 1.226 153 W CA -0.995 56.089 57.345 -0.435 0.000 1.463 153 W CB -0.205 28.654 29.460 -1.001 0.000 1.458 153 W HN 0.389 nan 8.180 nan 0.000 0.458 154 L N 7.746 129.088 121.223 0.199 0.000 2.281 154 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 154 L C 0.964 178.009 176.870 0.292 0.000 1.074 154 L CA -0.156 54.728 54.840 0.074 0.000 0.817 154 L CB 0.594 42.612 42.059 -0.067 0.000 1.168 154 L HN 0.349 nan 8.230 nan 0.000 0.434 155 T N -0.609 114.014 114.554 0.115 0.000 2.888 155 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 155 T C -0.400 174.438 174.700 0.229 0.000 1.063 155 T CA -1.202 61.011 62.100 0.189 0.000 1.010 155 T CB 1.752 70.477 68.868 -0.239 0.000 1.214 155 T HN 0.556 nan 8.240 nan 0.000 0.533 156 K N 0.175 120.733 120.400 0.263 0.000 2.440 156 K HA 0.293 4.613 4.320 -0.000 0.000 0.270 156 K C -0.336 176.292 176.600 0.047 0.000 0.980 156 K CA -0.360 56.059 56.287 0.221 0.000 0.953 156 K CB 0.432 33.034 32.500 0.170 0.000 0.925 156 K HN 0.597 nan 8.250 nan 0.000 0.497 157 S N 1.727 117.439 115.700 0.020 0.000 2.774 157 S HA 0.446 4.916 4.470 -0.000 0.000 0.297 157 S C 0.176 174.777 174.600 0.000 0.000 1.143 157 S CA 0.193 58.388 58.200 -0.009 0.000 1.090 157 S CB 0.401 63.585 63.200 -0.026 0.000 1.019 157 S HN 1.201 nan 8.310 nan 0.000 0.482 158 G N 2.980 111.779 108.800 -0.001 0.000 2.225 158 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 158 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 158 G C 0.488 175.396 174.900 0.013 0.000 1.060 158 G CA 0.818 45.919 45.100 0.002 0.000 0.833 158 G HN 2.132 nan 8.290 nan 0.000 0.498 159 S N -3.174 112.537 115.700 0.019 0.000 2.765 159 S HA -0.201 4.269 4.470 -0.000 0.000 0.266 159 S C 0.889 175.519 174.600 0.051 0.000 1.302 159 S CA 2.539 60.756 58.200 0.028 0.000 1.274 159 S CB -1.702 61.509 63.200 0.019 0.000 1.559 159 S HN 2.744 nan 8.310 nan 0.000 0.658 160 T N -0.889 113.702 114.554 0.061 0.000 2.907 160 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 160 T C -1.089 173.695 174.700 0.139 0.000 1.043 160 T CA -0.574 61.581 62.100 0.092 0.000 1.003 160 T CB 1.817 70.722 68.868 0.063 0.000 1.084 160 T HN 0.433 nan 8.240 nan 0.000 0.483 161 Y N 3.612 123.942 120.300 0.049 0.000 2.712 161 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 161 Y C -2.336 173.597 175.900 0.054 0.000 0.995 161 Y CA -2.304 55.834 58.100 0.065 0.000 1.283 161 Y CB 1.110 39.631 38.460 0.102 0.000 1.092 161 Y HN 0.560 nan 8.280 nan 0.000 0.519 162 P HA -0.042 nan 4.420 nan 0.000 0.269 162 P C -0.475 176.865 177.300 0.066 0.000 1.217 162 P CA 0.029 63.140 63.100 0.018 0.000 0.783 162 P CB 1.205 32.881 31.700 -0.039 0.000 0.898 163 V N 3.174 123.134 119.914 0.078 0.000 2.397 163 V HA 0.020 4.139 4.120 -0.000 0.000 0.262 163 V C 0.913 177.046 176.094 0.066 0.000 1.047 163 V CA 0.059 62.414 62.300 0.092 0.000 1.003 163 V CB -0.735 31.127 31.823 0.066 0.000 1.037 163 V HN 0.319 nan 8.190 nan 0.000 0.480 164 L N 5.240 126.515 121.223 0.087 0.000 2.426 164 L HA 0.363 4.702 4.340 -0.000 0.000 0.271 164 L C 0.687 177.620 176.870 0.106 0.000 1.169 164 L CA 0.346 55.253 54.840 0.113 0.000 0.836 164 L CB 0.351 42.526 42.059 0.193 0.000 1.112 164 L HN 0.705 nan 8.230 nan 0.000 0.465 165 N N 2.636 121.390 118.700 0.089 0.000 2.699 165 N HA 0.372 5.112 4.740 -0.000 0.000 0.271 165 N C -1.621 173.893 175.510 0.007 0.000 1.216 165 N CA -0.260 52.816 53.050 0.042 0.000 0.844 165 N CB 1.670 40.166 38.487 0.016 0.000 1.462 165 N HN 0.392 nan 8.380 nan 0.000 0.555 166 V N 0.131 120.047 119.914 0.004 0.000 3.102 166 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 166 V C -0.430 175.639 176.094 -0.043 0.000 1.135 166 V CA -0.312 61.945 62.300 -0.071 0.000 1.022 166 V CB 1.744 33.430 31.823 -0.228 0.000 1.056 166 V HN 0.395 nan 8.190 nan 0.000 0.436 167 T N 3.712 118.215 114.554 -0.085 0.000 2.893 167 T HA 0.785 5.135 4.350 -0.000 0.000 0.291 167 T C -0.843 173.764 174.700 -0.153 0.000 1.028 167 T CA -0.232 61.815 62.100 -0.088 0.000 0.995 167 T CB 1.529 70.341 68.868 -0.093 0.000 1.051 167 T HN 1.013 nan 8.240 nan 0.000 0.470 168 M N 3.375 122.890 119.600 -0.141 0.000 2.215 168 M HA 0.421 4.901 4.480 -0.000 0.000 0.251 168 M C -2.970 173.265 176.300 -0.108 0.000 0.987 168 M CA -1.835 53.346 55.300 -0.198 0.000 1.025 168 M CB 1.672 34.085 32.600 -0.311 0.000 2.064 168 M HN 0.189 nan 8.290 nan 0.000 0.473 169 P HA 0.335 nan 4.420 nan 0.000 0.277 169 P C -1.129 176.125 177.300 -0.076 0.000 1.240 169 P CA -0.303 62.751 63.100 -0.077 0.000 0.798 169 P CB 0.570 32.221 31.700 -0.082 0.000 0.979 170 N N 1.801 120.453 118.700 -0.081 0.000 2.678 170 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 170 N C -0.261 175.146 175.510 -0.171 0.000 1.038 170 N CA -0.092 52.873 53.050 -0.141 0.000 0.932 170 N CB -0.917 37.492 38.487 -0.131 0.000 1.176 170 N HN 0.205 nan 8.380 nan 0.000 0.511 171 N N 1.271 119.865 118.700 -0.177 0.000 2.322 171 N HA 0.061 4.801 4.740 -0.000 0.000 0.194 171 N C -0.675 174.700 175.510 -0.225 0.000 1.126 171 N CA -0.143 52.810 53.050 -0.162 0.000 0.845 171 N CB 0.465 38.883 38.487 -0.114 0.000 0.976 171 N HN 0.526 nan 8.380 nan 0.000 0.475 172 D N 0.279 120.449 120.400 -0.382 0.000 2.466 172 D HA 0.086 4.726 4.640 -0.000 0.000 0.262 172 D C 0.584 176.567 176.300 -0.529 0.000 1.177 172 D CA -0.162 53.492 54.000 -0.577 0.000 1.035 172 D CB 0.504 40.579 40.800 -1.208 0.000 1.105 172 D HN 0.216 nan 8.370 nan 0.000 0.551 173 N N -0.222 118.177 118.700 -0.503 0.000 2.238 173 N HA 0.064 4.804 4.740 -0.000 0.000 0.222 173 N C -0.504 174.947 175.510 -0.098 0.000 1.133 173 N CA -0.284 52.639 53.050 -0.211 0.000 0.854 173 N CB -0.123 38.328 38.487 -0.060 0.000 1.041 173 N HN 0.229 nan 8.380 nan 0.000 0.510 174 F N -1.401 118.525 119.950 -0.041 0.000 2.620 174 F HA 0.628 5.154 4.527 -0.000 0.000 0.320 174 F C -0.497 175.266 175.800 -0.061 0.000 1.069 174 F CA -1.658 56.320 58.000 -0.038 0.000 0.953 174 F CB 0.461 39.446 39.000 -0.025 0.000 1.322 174 F HN -0.354 nan 8.300 nan 0.000 0.479 175 D N 1.420 121.965 120.400 0.242 0.000 2.350 175 D HA 0.249 4.888 4.640 -0.000 0.000 0.249 175 D C -0.658 175.750 176.300 0.181 0.000 1.119 175 D CA -0.073 54.014 54.000 0.144 0.000 0.886 175 D CB 1.303 42.178 40.800 0.125 0.000 1.195 175 D HN 0.490 nan 8.370 nan 0.000 0.437 176 K N 1.240 121.665 120.400 0.041 0.000 2.159 176 K HA 0.437 4.756 4.320 -0.000 0.000 0.266 176 K C -0.517 176.117 176.600 0.056 0.000 0.975 176 K CA -0.955 55.280 56.287 -0.088 0.000 0.865 176 K CB 1.725 33.934 32.500 -0.485 0.000 1.087 176 K HN 0.175 nan 8.250 nan 0.000 0.446 177 L N 3.761 125.055 121.223 0.118 0.000 2.280 177 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 177 L C -1.643 175.389 176.870 0.270 0.000 1.023 177 L CA -0.244 54.740 54.840 0.240 0.000 0.819 177 L CB 0.254 42.447 42.059 0.224 0.000 1.212 177 L HN 0.446 nan 8.230 nan 0.000 0.420 178 Y N 5.820 126.417 120.300 0.496 0.000 2.328 178 Y HA 0.517 5.066 4.550 -0.000 0.000 0.337 178 Y C 0.037 176.277 175.900 0.567 0.000 1.008 178 Y CA -0.762 57.675 58.100 0.561 0.000 1.129 178 Y CB 1.226 40.006 38.460 0.534 0.000 1.185 178 Y HN 0.346 nan 8.280 nan 0.000 0.476 179 I N 4.877 125.847 120.570 0.667 0.000 2.336 179 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 179 I C -0.362 176.017 176.117 0.436 0.000 0.991 179 I CA -0.990 60.553 61.300 0.405 0.000 1.227 179 I CB 0.183 38.344 38.000 0.269 0.000 1.366 179 I HN 0.746 nan 8.210 nan 0.000 0.466 180 W N 4.594 126.024 121.300 0.217 0.000 3.039 180 W HA 0.853 5.513 4.660 -0.000 0.000 0.354 180 W C -0.735 175.851 176.519 0.111 0.000 1.206 180 W CA -1.302 56.122 57.345 0.133 0.000 1.134 180 W CB 1.289 30.817 29.460 0.114 0.000 1.493 180 W HN 0.632 nan 8.180 nan 0.000 0.591 181 G N 0.089 109.127 108.800 0.397 0.000 2.645 181 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 181 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 181 G C -2.492 172.571 174.900 0.272 0.000 1.415 181 G CA -0.993 44.243 45.100 0.226 0.000 0.785 181 G HN 0.716 nan 8.290 nan 0.000 0.483 182 I N -0.677 119.985 120.570 0.153 0.000 2.730 182 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 182 I C -0.928 175.119 176.117 -0.117 0.000 1.089 182 I CA -1.038 60.269 61.300 0.011 0.000 1.041 182 I CB 2.453 40.455 38.000 0.003 0.000 1.235 182 I HN 0.684 nan 8.210 nan 0.000 0.423 183 H N 6.087 124.983 119.070 -0.290 0.000 2.519 183 H HA 0.359 4.915 4.556 -0.000 0.000 0.316 183 H C -1.063 174.126 175.328 -0.232 0.000 1.065 183 H CA -0.777 55.127 56.048 -0.240 0.000 1.264 183 H CB 0.674 30.361 29.762 -0.125 0.000 1.413 183 H HN 0.542 nan 8.280 nan 0.000 0.465 184 H N 6.833 125.891 119.070 -0.020 0.000 2.741 184 H HA 0.185 4.740 4.556 -0.000 0.000 0.282 184 H C -2.378 172.793 175.328 -0.261 0.000 1.122 184 H CA -2.023 53.965 56.048 -0.101 0.000 1.293 184 H CB 0.930 30.707 29.762 0.024 0.000 1.415 184 H HN 0.564 nan 8.280 nan 0.000 0.472 185 P HA 0.001 nan 4.420 nan 0.000 0.274 185 P C 0.907 178.215 177.300 0.013 0.000 1.246 185 P CA -0.317 62.679 63.100 -0.174 0.000 0.795 185 P CB 0.949 32.594 31.700 -0.092 0.000 1.006 186 S N -1.194 114.540 115.700 0.058 0.000 2.524 186 S HA 0.124 4.593 4.470 -0.000 0.000 0.216 186 S C 0.527 175.164 174.600 0.062 0.000 0.987 186 S CA 0.487 58.730 58.200 0.070 0.000 0.909 186 S CB -0.820 62.432 63.200 0.087 0.000 0.781 186 S HN 0.667 nan 8.310 nan 0.000 0.521 187 T N -1.223 113.365 114.554 0.057 0.000 2.889 187 T HA 0.425 4.774 4.350 -0.000 0.000 0.315 187 T C 0.033 174.759 174.700 0.043 0.000 1.291 187 T CA -0.929 61.201 62.100 0.050 0.000 1.028 187 T CB 1.107 70.008 68.868 0.055 0.000 1.235 187 T HN -0.018 nan 8.240 nan 0.000 0.491 188 N N 0.686 119.409 118.700 0.038 0.000 2.289 188 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 188 N C 1.661 177.188 175.510 0.027 0.000 1.016 188 N CA 0.970 54.040 53.050 0.034 0.000 0.872 188 N CB -0.046 38.459 38.487 0.030 0.000 0.973 188 N HN 0.748 nan 8.380 nan 0.000 0.433 189 Q N 1.291 121.108 119.800 0.028 0.000 2.084 189 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 189 Q C 2.002 178.010 176.000 0.014 0.000 0.978 189 Q CA 1.410 57.226 55.803 0.021 0.000 0.844 189 Q CB 0.072 28.826 28.738 0.027 0.000 0.898 189 Q HN 0.414 nan 8.270 nan 0.000 0.426 190 E N -0.296 119.919 120.200 0.026 0.000 2.028 190 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 190 E C 2.034 178.624 176.600 -0.018 0.000 0.988 190 E CA 1.326 57.739 56.400 0.022 0.000 0.799 190 E CB -0.069 29.672 29.700 0.069 0.000 0.755 190 E HN 0.285 nan 8.360 nan 0.000 0.447 191 Q N 0.571 120.382 119.800 0.018 0.000 2.029 191 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 191 Q C 2.146 178.153 176.000 0.011 0.000 0.999 191 Q CA 3.579 59.414 55.803 0.055 0.000 0.857 191 Q CB -0.922 27.862 28.738 0.077 0.000 0.926 191 Q HN 0.455 nan 8.270 nan 0.000 0.415 192 T N -2.057 112.500 114.554 0.006 0.000 2.777 192 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 192 T C 1.980 176.656 174.700 -0.039 0.000 1.040 192 T CA 1.545 63.645 62.100 0.001 0.000 1.141 192 T CB -0.873 68.002 68.868 0.012 0.000 0.868 192 T HN 0.429 nan 8.240 nan 0.000 0.444 193 S N 1.340 117.004 115.700 -0.059 0.000 2.447 193 S HA 0.118 4.588 4.470 -0.000 0.000 0.233 193 S C 1.989 176.501 174.600 -0.147 0.000 1.006 193 S CA 0.456 58.611 58.200 -0.074 0.000 0.957 193 S CB -0.745 62.423 63.200 -0.055 0.000 0.773 193 S HN 0.508 nan 8.310 nan 0.000 0.507 194 L N -1.386 119.665 121.223 -0.286 0.000 2.168 194 L HA 0.205 4.544 4.340 -0.000 0.000 0.203 194 L C 1.433 177.986 176.870 -0.529 0.000 1.078 194 L CA 0.867 55.367 54.840 -0.567 0.000 0.780 194 L CB -0.086 41.369 42.059 -1.007 0.000 0.939 194 L HN 0.323 nan 8.230 nan 0.000 0.451 195 Y N -2.571 117.699 120.300 -0.050 0.000 2.527 195 Y HA 0.308 4.857 4.550 -0.000 0.000 0.247 195 Y C 1.359 177.189 175.900 -0.118 0.000 1.138 195 Y CA -0.506 57.463 58.100 -0.218 0.000 1.228 195 Y CB 0.139 38.358 38.460 -0.403 0.000 1.252 195 Y HN -0.200 nan 8.280 nan 0.000 0.531 196 V N -1.939 118.016 119.914 0.068 0.000 0.588 196 V HA -0.479 3.641 4.120 -0.000 0.000 0.092 196 V C 0.766 176.895 176.094 0.058 0.000 1.830 196 V CA 1.767 64.110 62.300 0.071 0.000 3.401 196 V CB -1.386 30.506 31.823 0.114 0.000 0.689 196 V HN 0.328 nan 8.190 nan 0.000 0.712 197 Q N 0.137 119.971 119.800 0.056 0.000 2.369 197 Q HA 0.531 4.870 4.340 -0.000 0.000 0.295 197 Q C 0.951 176.971 176.000 0.035 0.000 1.075 197 Q CA 0.962 56.786 55.803 0.036 0.000 0.941 197 Q CB 0.441 29.190 28.738 0.018 0.000 1.260 197 Q HN 0.793 nan 8.270 nan 0.000 0.417 198 A N 1.287 124.124 122.820 0.028 0.000 2.178 198 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 198 A C 0.560 178.159 177.584 0.024 0.000 1.157 198 A CA 0.486 52.541 52.037 0.030 0.000 0.780 198 A CB 0.470 19.485 19.000 0.025 0.000 0.828 198 A HN 0.394 nan 8.150 nan 0.000 0.476 199 S N -0.471 115.236 115.700 0.011 0.000 2.775 199 S HA 0.542 5.012 4.470 -0.000 0.000 0.277 199 S C 0.268 174.848 174.600 -0.034 0.000 1.156 199 S CA -0.083 58.115 58.200 -0.003 0.000 1.081 199 S CB 0.322 63.524 63.200 0.002 0.000 1.054 199 S HN 0.636 nan 8.310 nan 0.000 0.482 200 G N 2.590 111.348 108.800 -0.071 0.000 2.621 200 G HA2 0.631 4.591 3.960 -0.000 0.000 0.271 200 G HA3 0.631 4.591 3.960 -0.000 0.000 0.271 200 G C -0.532 174.305 174.900 -0.105 0.000 1.236 200 G CA -0.448 44.564 45.100 -0.147 0.000 0.958 200 G HN 0.748 nan 8.290 nan 0.000 0.512 201 R N -1.732 118.695 120.500 -0.121 0.000 2.644 201 R HA 0.431 4.771 4.340 -0.000 0.000 0.257 201 R C -2.218 174.024 176.300 -0.096 0.000 1.082 201 R CA -0.503 55.547 56.100 -0.084 0.000 0.927 201 R CB 2.107 32.375 30.300 -0.054 0.000 1.258 201 R HN 0.428 nan 8.270 nan 0.000 0.459 202 V N 2.494 122.350 119.914 -0.097 0.000 2.569 202 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 202 V C -0.747 175.239 176.094 -0.179 0.000 1.044 202 V CA -0.588 61.629 62.300 -0.138 0.000 0.874 202 V CB 2.222 33.979 31.823 -0.110 0.000 1.002 202 V HN 0.800 nan 8.190 nan 0.000 0.424 203 T N 4.252 118.679 114.554 -0.211 0.000 2.812 203 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 203 T C -0.609 173.898 174.700 -0.321 0.000 0.990 203 T CA -0.521 61.451 62.100 -0.212 0.000 0.960 203 T CB 1.708 70.501 68.868 -0.125 0.000 0.948 203 T HN 0.330 nan 8.240 nan 0.000 0.438 204 V N 3.636 123.318 119.914 -0.386 0.000 2.482 204 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 204 V C -0.289 175.684 176.094 -0.202 0.000 1.026 204 V CA -0.771 61.258 62.300 -0.451 0.000 0.856 204 V CB 1.517 32.731 31.823 -1.016 0.000 1.001 204 V HN 1.081 nan 8.190 nan 0.000 0.424 205 S N 2.464 118.078 115.700 -0.143 0.000 2.595 205 S HA 0.932 5.402 4.470 -0.000 0.000 0.281 205 S C -0.307 174.264 174.600 -0.048 0.000 1.117 205 S CA -0.402 57.756 58.200 -0.070 0.000 0.873 205 S CB 2.473 65.635 63.200 -0.065 0.000 1.108 205 S HN 0.859 nan 8.310 nan 0.000 0.477 206 T N -1.345 113.199 114.554 -0.017 0.000 2.762 206 T HA 0.536 4.886 4.350 -0.000 0.000 0.272 206 T C 0.838 175.533 174.700 -0.009 0.000 0.982 206 T CA -0.999 61.098 62.100 -0.006 0.000 1.013 206 T CB 1.142 70.025 68.868 0.026 0.000 1.309 206 T HN 0.566 nan 8.240 nan 0.000 0.572 207 R N -0.360 120.138 120.500 -0.005 0.000 2.148 207 R HA 0.107 4.447 4.340 -0.000 0.000 0.227 207 R C 2.271 178.571 176.300 0.000 0.000 1.103 207 R CA 1.049 57.145 56.100 -0.006 0.000 0.983 207 R CB -0.021 30.275 30.300 -0.007 0.000 0.874 207 R HN 0.530 nan 8.270 nan 0.000 0.451 208 R N -0.870 119.635 120.500 0.010 0.000 2.334 208 R HA 0.113 4.453 4.340 -0.000 0.000 0.212 208 R C -0.054 176.254 176.300 0.014 0.000 0.897 208 R CA 0.417 56.526 56.100 0.015 0.000 1.056 208 R CB 0.960 31.275 30.300 0.026 0.000 1.046 208 R HN 0.096 nan 8.270 nan 0.000 0.513 209 S N 0.065 115.771 115.700 0.010 0.000 2.595 209 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 209 S C -1.820 172.778 174.600 -0.004 0.000 1.145 209 S CA -1.256 56.946 58.200 0.004 0.000 0.825 209 S CB 1.826 65.031 63.200 0.009 0.000 1.107 209 S HN 0.081 nan 8.310 nan 0.000 0.461 210 Q N 0.250 120.043 119.800 -0.012 0.000 2.377 210 Q HA 0.759 5.099 4.340 -0.000 0.000 0.279 210 Q C -1.731 174.256 176.000 -0.022 0.000 1.049 210 Q CA -0.706 55.083 55.803 -0.023 0.000 0.825 210 Q CB 1.650 30.369 28.738 -0.031 0.000 1.401 210 Q HN 0.729 nan 8.270 nan 0.000 0.404 211 Q N 0.661 120.446 119.800 -0.025 0.000 2.305 211 Q HA 0.719 5.059 4.340 -0.000 0.000 0.271 211 Q C -1.177 174.791 176.000 -0.054 0.000 1.046 211 Q CA -0.821 54.972 55.803 -0.017 0.000 0.798 211 Q CB 2.860 31.642 28.738 0.073 0.000 1.286 211 Q HN 0.740 nan 8.270 nan 0.000 0.435 212 T N 2.417 116.933 114.554 -0.063 0.000 2.841 212 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 212 T C -0.925 173.728 174.700 -0.079 0.000 0.991 212 T CA -0.385 61.670 62.100 -0.074 0.000 0.966 212 T CB 0.654 69.486 68.868 -0.059 0.000 0.962 212 T HN 0.300 nan 8.240 nan 0.000 0.438 213 I N 3.482 124.002 120.570 -0.084 0.000 2.509 213 I HA 0.517 4.686 4.170 -0.000 0.000 0.293 213 I C -0.501 175.599 176.117 -0.028 0.000 1.020 213 I CA -0.560 60.694 61.300 -0.076 0.000 1.088 213 I CB 1.780 39.673 38.000 -0.179 0.000 1.267 213 I HN 0.555 nan 8.210 nan 0.000 0.430 214 I N 7.277 127.855 120.570 0.014 0.000 2.377 214 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 214 I C -2.205 173.959 176.117 0.079 0.000 0.987 214 I CA -1.942 59.370 61.300 0.021 0.000 1.185 214 I CB 1.490 39.502 38.000 0.021 0.000 1.341 214 I HN 0.276 nan 8.210 nan 0.000 0.455 215 P HA 0.096 nan 4.420 nan 0.000 0.269 215 P C -1.337 176.091 177.300 0.214 0.000 1.209 215 P CA -0.213 62.937 63.100 0.083 0.000 0.776 215 P CB 0.263 31.937 31.700 -0.045 0.000 0.876 216 N N 1.876 120.831 118.700 0.425 0.000 2.569 216 N HA 0.357 5.097 4.740 -0.000 0.000 0.254 216 N C -0.667 174.916 175.510 0.122 0.000 1.004 216 N CA -0.565 52.584 53.050 0.165 0.000 0.904 216 N CB 0.315 38.823 38.487 0.035 0.000 1.165 216 N HN 0.256 nan 8.380 nan 0.000 0.513 217 I N 1.796 122.415 120.570 0.082 0.000 2.692 217 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 217 I C 1.293 177.436 176.117 0.043 0.000 1.159 217 I CA 0.749 62.085 61.300 0.060 0.000 1.423 217 I CB 0.259 38.288 38.000 0.047 0.000 1.380 217 I HN 0.645 nan 8.210 nan 0.000 0.580 218 G N 3.199 112.025 108.800 0.044 0.000 2.353 218 G HA2 0.384 4.343 3.960 -0.000 0.000 0.308 218 G HA3 0.384 4.343 3.960 -0.000 0.000 0.308 218 G C -1.321 173.606 174.900 0.045 0.000 1.418 218 G CA -0.520 44.602 45.100 0.036 0.000 0.966 218 G HN 0.779 nan 8.290 nan 0.000 0.638 219 S N -0.297 115.432 115.700 0.047 0.000 2.472 219 S HA 0.901 5.371 4.470 -0.000 0.000 0.303 219 S C -0.093 174.539 174.600 0.054 0.000 1.099 219 S CA -0.816 57.423 58.200 0.064 0.000 1.077 219 S CB 2.522 65.774 63.200 0.087 0.000 1.031 219 S HN 0.782 nan 8.310 nan 0.000 0.487 220 R N 0.959 121.494 120.500 0.059 0.000 2.875 220 R HA 0.692 5.032 4.340 -0.000 0.000 0.251 220 R C -2.916 173.429 176.300 0.076 0.000 1.123 220 R CA -2.204 53.924 56.100 0.047 0.000 1.064 220 R CB -0.214 30.104 30.300 0.031 0.000 1.205 220 R HN 0.416 nan 8.270 nan 0.000 0.503 221 P HA -0.137 nan 4.420 nan 0.000 0.264 221 P C -0.595 176.795 177.300 0.150 0.000 1.183 221 P CA 0.113 63.278 63.100 0.108 0.000 0.763 221 P CB 0.363 32.104 31.700 0.067 0.000 0.807 222 W N 5.076 126.372 121.300 -0.007 0.000 2.476 222 W HA 0.062 4.721 4.660 -0.000 0.000 0.338 222 W C -1.309 175.197 176.519 -0.021 0.000 1.328 222 W CA 0.806 58.144 57.345 -0.011 0.000 1.300 222 W CB 0.206 29.660 29.460 -0.010 0.000 1.252 222 W HN 0.070 nan 8.180 nan 0.000 0.568 223 V N 8.262 128.074 119.914 -0.170 0.000 2.569 223 V HA 0.181 4.301 4.120 -0.000 0.000 0.301 223 V C 0.362 176.290 176.094 -0.277 0.000 1.044 223 V CA -1.062 61.160 62.300 -0.129 0.000 0.874 223 V CB 1.645 33.416 31.823 -0.086 0.000 1.002 223 V HN 0.609 nan 8.190 nan 0.000 0.424 224 R N 3.560 123.960 120.500 -0.166 0.000 3.405 224 R HA -0.225 4.115 4.340 -0.000 0.000 0.258 224 R C 1.247 177.342 176.300 -0.342 0.000 1.030 224 R CA 1.378 57.375 56.100 -0.172 0.000 0.691 224 R CB -1.359 28.859 30.300 -0.137 0.000 1.093 224 R HN 1.718 nan 8.270 nan 0.000 0.448 225 G N -2.058 106.346 108.800 -0.659 0.000 2.195 225 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 225 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 225 G C 0.094 174.091 174.900 -1.504 0.000 0.984 225 G CA 0.160 44.681 45.100 -0.966 0.000 0.633 225 G HN 0.279 nan 8.290 nan 0.000 0.525 226 L N 0.819 121.367 121.223 -1.125 0.000 2.342 226 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 226 L C 1.236 177.812 176.870 -0.490 0.000 1.008 226 L CA -0.209 54.204 54.840 -0.711 0.000 0.818 226 L CB 2.128 43.884 42.059 -0.505 0.000 1.296 226 L HN 0.265 nan 8.230 nan 0.000 0.427 227 S N -1.633 113.934 115.700 -0.221 0.000 2.578 227 S HA 0.218 4.688 4.470 -0.000 0.000 0.231 227 S C 0.450 175.075 174.600 0.043 0.000 0.994 227 S CA -0.550 57.639 58.200 -0.019 0.000 0.956 227 S CB 0.285 63.550 63.200 0.109 0.000 0.870 227 S HN 0.513 nan 8.310 nan 0.000 0.494 228 S N 2.061 117.803 115.700 0.070 0.000 2.661 228 S HA 0.698 5.168 4.470 -0.000 0.000 0.265 228 S C 0.008 174.781 174.600 0.287 0.000 1.225 228 S CA -0.760 57.573 58.200 0.222 0.000 0.986 228 S CB 0.450 63.913 63.200 0.440 0.000 1.008 228 S HN 0.342 nan 8.310 nan 0.000 0.565 229 R N -0.307 120.457 120.500 0.439 0.000 2.710 229 R HA 0.551 4.891 4.340 -0.000 0.000 0.270 229 R C -1.507 175.096 176.300 0.505 0.000 1.021 229 R CA -0.505 55.862 56.100 0.444 0.000 0.889 229 R CB 1.042 31.518 30.300 0.293 0.000 1.243 229 R HN 0.598 nan 8.270 nan 0.000 0.464 230 I N 0.510 121.324 120.570 0.406 0.000 2.498 230 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 230 I C -0.246 176.006 176.117 0.225 0.000 1.032 230 I CA -0.446 60.990 61.300 0.226 0.000 1.073 230 I CB 2.381 40.428 38.000 0.079 0.000 1.251 230 I HN 0.304 nan 8.210 nan 0.000 0.426 231 S N 6.208 122.008 115.700 0.167 0.000 2.509 231 S HA 0.623 5.093 4.470 -0.000 0.000 0.297 231 S C -0.476 174.076 174.600 -0.081 0.000 1.118 231 S CA -0.547 57.714 58.200 0.102 0.000 1.074 231 S CB 1.376 64.750 63.200 0.291 0.000 1.038 231 S HN 0.252 nan 8.310 nan 0.000 0.498 232 I N 3.233 123.596 120.570 -0.345 0.000 2.404 232 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 232 I C -1.023 174.626 176.117 -0.781 0.000 0.992 232 I CA -0.466 60.587 61.300 -0.412 0.000 1.149 232 I CB 1.095 38.928 38.000 -0.279 0.000 1.315 232 I HN 0.631 nan 8.210 nan 0.000 0.446 233 Y N 4.685 124.614 120.300 -0.617 0.000 2.609 233 Y HA 0.583 5.133 4.550 -0.000 0.000 0.342 233 Y C -0.284 175.191 175.900 -0.709 0.000 1.058 233 Y CA -0.729 56.877 58.100 -0.824 0.000 1.055 233 Y CB 2.187 39.746 38.460 -1.502 0.000 1.292 233 Y HN 0.519 nan 8.280 nan 0.000 0.476 234 W N -0.466 120.651 121.300 -0.306 0.000 2.882 234 W HA 0.823 5.482 4.660 -0.001 0.000 0.345 234 W C -1.856 174.807 176.519 0.240 0.000 1.125 234 W CA -1.226 56.086 57.345 -0.055 0.000 1.167 234 W CB 1.340 30.784 29.460 -0.026 0.000 1.431 234 W HN 0.432 nan 8.180 nan 0.000 0.543 235 T N 2.479 117.423 114.554 0.651 0.000 2.991 235 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 235 T C -0.647 174.392 174.700 0.565 0.000 1.015 235 T CA -0.500 61.920 62.100 0.534 0.000 1.007 235 T CB 1.684 70.875 68.868 0.537 0.000 1.034 235 T HN 0.297 nan 8.240 nan 0.000 0.446 236 I N 3.095 123.942 120.570 0.462 0.000 2.304 236 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 236 I C -0.234 176.051 176.117 0.280 0.000 1.018 236 I CA -0.793 60.730 61.300 0.373 0.000 1.260 236 I CB 1.226 39.426 38.000 0.334 0.000 1.390 236 I HN 0.302 nan 8.210 nan 0.000 0.475 237 V N 7.456 127.538 119.914 0.281 0.000 2.350 237 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 237 V C 0.394 176.549 176.094 0.102 0.000 1.028 237 V CA -0.837 61.579 62.300 0.194 0.000 0.860 237 V CB 0.846 32.824 31.823 0.257 0.000 0.990 237 V HN 0.646 nan 8.190 nan 0.000 0.453 238 K N 5.238 125.679 120.400 0.068 0.000 2.138 238 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 238 K C -2.470 174.116 176.600 -0.024 0.000 1.015 238 K CA -1.515 54.789 56.287 0.028 0.000 0.917 238 K CB 0.385 32.905 32.500 0.033 0.000 1.021 238 K HN 0.371 nan 8.250 nan 0.000 0.485 239 P HA -0.059 nan 4.420 nan 0.000 0.264 239 P C 0.477 177.735 177.300 -0.070 0.000 1.193 239 P CA 0.884 63.922 63.100 -0.103 0.000 0.763 239 P CB 0.593 32.232 31.700 -0.102 0.000 0.810 240 G N 1.916 110.667 108.800 -0.082 0.000 2.336 240 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 240 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 240 G C 0.464 175.337 174.900 -0.045 0.000 1.053 240 G CA 0.134 45.198 45.100 -0.059 0.000 0.625 240 G HN 0.578 nan 8.290 nan 0.000 0.511 241 D N 0.083 120.462 120.400 -0.035 0.000 2.393 241 D HA 0.563 5.202 4.640 -0.000 0.000 0.246 241 D C 0.279 176.563 176.300 -0.026 0.000 1.275 241 D CA 0.447 54.435 54.000 -0.020 0.000 0.979 241 D CB 1.375 42.177 40.800 0.002 0.000 1.101 241 D HN 0.431 nan 8.370 nan 0.000 0.505 242 V N 1.317 121.218 119.914 -0.021 0.000 2.888 242 V HA 0.275 4.394 4.120 -0.000 0.000 0.309 242 V C -0.517 175.555 176.094 -0.036 0.000 1.114 242 V CA -0.898 61.382 62.300 -0.034 0.000 0.940 242 V CB 2.052 33.847 31.823 -0.046 0.000 1.021 242 V HN 0.401 nan 8.190 nan 0.000 0.426 243 L N 4.389 125.575 121.223 -0.062 0.000 2.292 243 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 243 L C -0.603 176.214 176.870 -0.089 0.000 1.065 243 L CA 0.201 54.979 54.840 -0.104 0.000 0.806 243 L CB 1.561 43.469 42.059 -0.251 0.000 1.175 243 L HN 0.481 nan 8.230 nan 0.000 0.431 244 V N 6.761 126.620 119.914 -0.092 0.000 2.444 244 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 244 V C -0.176 175.851 176.094 -0.111 0.000 1.022 244 V CA -0.426 61.828 62.300 -0.077 0.000 0.850 244 V CB 1.624 33.408 31.823 -0.066 0.000 0.992 244 V HN 0.578 nan 8.190 nan 0.000 0.426 245 I N 5.092 125.621 120.570 -0.069 0.000 2.362 245 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 245 I C -0.063 176.039 176.117 -0.025 0.000 0.994 245 I CA -0.105 61.134 61.300 -0.102 0.000 1.158 245 I CB 1.378 39.360 38.000 -0.030 0.000 1.315 245 I HN 0.621 nan 8.210 nan 0.000 0.451 246 N N 4.809 123.462 118.700 -0.079 0.000 2.410 246 N HA 0.524 5.264 4.740 -0.000 0.000 0.287 246 N C -1.611 173.875 175.510 -0.040 0.000 1.044 246 N CA -0.065 52.965 53.050 -0.032 0.000 0.881 246 N CB 1.748 40.207 38.487 -0.046 0.000 1.405 246 N HN 0.592 nan 8.380 nan 0.000 0.490 247 S N 2.307 118.019 115.700 0.019 0.000 2.543 247 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 247 S C -1.190 173.484 174.600 0.123 0.000 1.149 247 S CA -0.727 57.489 58.200 0.027 0.000 0.866 247 S CB 0.885 64.081 63.200 -0.006 0.000 1.111 247 S HN 0.743 nan 8.310 nan 0.000 0.457 248 N N 1.991 120.751 118.700 0.099 0.000 2.416 248 N HA 0.422 5.161 4.740 -0.000 0.000 0.267 248 N C 0.043 175.548 175.510 -0.009 0.000 1.294 248 N CA 0.239 53.398 53.050 0.182 0.000 0.891 248 N CB 0.725 39.270 38.487 0.097 0.000 1.238 248 N HN 1.168 nan 8.380 nan 0.000 0.508 249 G N 0.450 109.112 108.800 -0.231 0.000 2.301 249 G HA2 0.211 4.171 3.960 -0.000 0.000 0.290 249 G HA3 0.211 4.171 3.960 -0.000 0.000 0.290 249 G C -0.677 173.755 174.900 -0.780 0.000 1.669 249 G CA -0.528 44.024 45.100 -0.913 0.000 0.945 249 G HN 0.115 nan 8.290 nan 0.000 0.710 250 N N -2.565 115.308 118.700 -1.378 0.000 2.967 250 N HA -0.164 4.576 4.740 -0.000 0.000 0.241 250 N C 0.113 175.385 175.510 -0.397 0.000 0.983 250 N CA 0.998 53.408 53.050 -1.067 0.000 0.918 250 N CB -1.058 37.048 38.487 -0.635 0.000 1.109 250 N HN 1.179 nan 8.380 nan 0.000 0.567 251 L N 1.660 122.738 121.223 -0.241 0.000 2.313 251 L HA 0.382 4.722 4.340 -0.000 0.000 0.282 251 L C -0.259 176.577 176.870 -0.058 0.000 1.092 251 L CA -0.239 54.536 54.840 -0.107 0.000 0.831 251 L CB 0.310 42.297 42.059 -0.119 0.000 1.159 251 L HN 0.043 nan 8.230 nan 0.000 0.442 252 I N 6.245 126.805 120.570 -0.018 0.000 2.287 252 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 252 I C 0.609 176.752 176.117 0.044 0.000 1.069 252 I CA -0.257 61.050 61.300 0.012 0.000 1.237 252 I CB 0.121 38.137 38.000 0.027 0.000 1.418 252 I HN 0.747 nan 8.210 nan 0.000 0.481 253 A N 10.082 132.845 122.820 -0.094 0.000 2.279 253 A HA 0.827 5.147 4.320 -0.000 0.000 0.303 253 A C -2.371 175.226 177.584 0.021 0.000 1.108 253 A CA -1.294 50.628 52.037 -0.192 0.000 0.830 253 A CB 0.379 18.916 19.000 -0.771 0.000 1.106 253 A HN 0.448 nan 8.150 nan 0.000 0.493 254 P HA 0.303 nan 4.420 nan 0.000 0.276 254 P C -0.300 177.151 177.300 0.251 0.000 1.244 254 P CA -0.292 62.964 63.100 0.260 0.000 0.801 254 P CB 0.925 32.872 31.700 0.412 0.000 1.006 255 R N 0.567 121.352 120.500 0.476 0.000 2.334 255 R HA 0.400 4.740 4.340 -0.000 0.000 0.212 255 R C 1.115 177.796 176.300 0.636 0.000 0.897 255 R CA 0.273 56.701 56.100 0.546 0.000 1.056 255 R CB 0.396 30.970 30.300 0.457 0.000 1.046 255 R HN 0.719 nan 8.270 nan 0.000 0.513 256 G N 0.302 109.472 108.800 0.618 0.000 2.452 256 G HA2 0.106 4.066 3.960 -0.000 0.000 0.224 256 G HA3 0.106 4.066 3.960 -0.000 0.000 0.224 256 G C -1.968 172.832 174.900 -0.167 0.000 1.208 256 G CA -0.630 44.555 45.100 0.142 0.000 0.946 256 G HN 0.145 nan 8.290 nan 0.000 0.481 257 Y N -1.141 118.604 120.300 -0.925 0.000 2.609 257 Y HA 0.862 5.412 4.550 -0.000 0.000 0.342 257 Y C -1.472 173.971 175.900 -0.762 0.000 1.058 257 Y CA -2.442 55.187 58.100 -0.785 0.000 1.055 257 Y CB 1.231 39.170 38.460 -0.869 0.000 1.292 257 Y HN 0.448 nan 8.280 nan 0.000 0.476 258 F N 1.838 121.819 119.950 0.052 0.000 2.443 258 F HA 0.482 5.009 4.527 -0.000 0.000 0.335 258 F C 0.458 176.358 175.800 0.166 0.000 1.104 258 F CA -0.874 57.188 58.000 0.105 0.000 1.013 258 F CB 1.701 40.792 39.000 0.151 0.000 1.136 258 F HN 0.363 nan 8.300 nan 0.000 0.470 259 K N 3.650 124.188 120.400 0.230 0.000 2.382 259 K HA 0.317 4.637 4.320 -0.000 0.000 0.275 259 K C -0.537 176.094 176.600 0.051 0.000 1.009 259 K CA -0.006 56.321 56.287 0.066 0.000 0.970 259 K CB 0.585 32.982 32.500 -0.170 0.000 0.934 259 K HN 0.622 nan 8.250 nan 0.000 0.479 260 M N 4.485 124.096 119.600 0.019 0.000 2.167 260 M HA 0.337 4.816 4.480 -0.000 0.000 0.333 260 M C -0.102 176.171 176.300 -0.044 0.000 1.030 260 M CA -0.465 54.834 55.300 -0.002 0.000 0.963 260 M CB 1.618 34.240 32.600 0.037 0.000 1.589 260 M HN 0.347 nan 8.290 nan 0.000 0.431 261 R N 0.882 121.334 120.500 -0.079 0.000 2.758 261 R HA 0.735 5.075 4.340 -0.000 0.000 0.265 261 R C -0.028 176.232 176.300 -0.066 0.000 1.016 261 R CA -0.749 55.300 56.100 -0.084 0.000 1.040 261 R CB 1.717 31.942 30.300 -0.125 0.000 1.152 261 R HN 0.712 nan 8.270 nan 0.000 0.503 262 T N -2.055 112.470 114.554 -0.049 0.000 2.912 262 T HA 0.827 5.177 4.350 -0.000 0.000 0.288 262 T C 0.233 174.909 174.700 -0.040 0.000 1.030 262 T CA -0.350 61.729 62.100 -0.036 0.000 1.020 262 T CB 2.196 71.056 68.868 -0.014 0.000 1.056 262 T HN 0.823 nan 8.240 nan 0.000 0.480 263 G N 1.367 110.148 108.800 -0.031 0.000 2.367 263 G HA2 0.289 4.249 3.960 -0.000 0.000 0.272 263 G HA3 0.289 4.249 3.960 -0.000 0.000 0.272 263 G C -0.647 174.252 174.900 -0.003 0.000 1.271 263 G CA -0.282 44.803 45.100 -0.024 0.000 0.893 263 G HN 0.934 nan 8.290 nan 0.000 0.485 264 K N -0.265 120.146 120.400 0.018 0.000 2.469 264 K HA 0.514 4.834 4.320 -0.000 0.000 0.201 264 K C 0.506 177.204 176.600 0.163 0.000 1.028 264 K CA 0.094 56.416 56.287 0.059 0.000 1.170 264 K CB 0.519 33.047 32.500 0.047 0.000 0.874 264 K HN 0.207 nan 8.250 nan 0.000 0.507 265 S N 0.543 116.298 115.700 0.091 0.000 2.584 265 S HA 0.299 4.768 4.470 -0.000 0.000 0.273 265 S C -0.467 174.249 174.600 0.194 0.000 1.311 265 S CA -0.582 57.684 58.200 0.110 0.000 1.034 265 S CB 1.424 64.559 63.200 -0.108 0.000 0.939 265 S HN 0.435 nan 8.310 nan 0.000 0.513 266 S N 1.210 117.042 115.700 0.220 0.000 2.929 266 S HA 0.781 5.251 4.470 -0.000 0.000 0.311 266 S C -1.682 172.975 174.600 0.096 0.000 1.213 266 S CA -0.695 57.601 58.200 0.160 0.000 0.908 266 S CB 0.671 63.983 63.200 0.187 0.000 1.287 266 S HN 0.651 nan 8.310 nan 0.000 0.594 267 I N 1.361 121.926 120.570 -0.008 0.000 2.894 267 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 267 I C -1.521 174.562 176.117 -0.057 0.000 1.188 267 I CA -0.700 60.559 61.300 -0.067 0.000 1.014 267 I CB 1.961 39.871 38.000 -0.149 0.000 1.242 267 I HN 0.814 nan 8.210 nan 0.000 0.430 268 M N 5.960 125.529 119.600 -0.051 0.000 2.371 268 M HA 0.508 4.988 4.480 -0.000 0.000 0.287 268 M C -1.688 174.596 176.300 -0.027 0.000 1.149 268 M CA -0.617 54.660 55.300 -0.037 0.000 0.929 268 M CB 2.258 34.832 32.600 -0.044 0.000 1.683 268 M HN 0.537 nan 8.290 nan 0.000 0.470 269 R N 2.566 123.054 120.500 -0.021 0.000 2.210 269 R HA 0.517 4.857 4.340 -0.000 0.000 0.338 269 R C -0.971 175.320 176.300 -0.016 0.000 1.062 269 R CA -0.151 55.938 56.100 -0.017 0.000 0.902 269 R CB 1.335 31.626 30.300 -0.016 0.000 1.050 269 R HN 0.613 nan 8.270 nan 0.000 0.461 270 S N 1.255 116.944 115.700 -0.018 0.000 2.535 270 S HA 0.174 4.643 4.470 -0.000 0.000 0.272 270 S C -0.930 173.663 174.600 -0.013 0.000 1.149 270 S CA -0.865 57.327 58.200 -0.013 0.000 0.888 270 S CB 1.359 64.550 63.200 -0.014 0.000 1.110 270 S HN 0.556 nan 8.310 nan 0.000 0.463 271 D N 2.355 122.752 120.400 -0.005 0.000 2.427 271 D HA 0.306 4.945 4.640 -0.000 0.000 0.224 271 D C 0.425 176.725 176.300 -0.000 0.000 1.157 271 D CA 0.090 54.089 54.000 -0.002 0.000 0.828 271 D CB 0.757 41.559 40.800 0.004 0.000 0.974 271 D HN 0.593 nan 8.370 nan 0.000 0.498 272 A N 2.303 125.122 122.820 -0.002 0.000 2.363 272 A HA 0.450 4.770 4.320 -0.000 0.000 0.270 272 A C -2.119 175.464 177.584 -0.001 0.000 1.121 272 A CA -1.082 50.957 52.037 0.003 0.000 0.800 272 A CB 0.337 19.342 19.000 0.008 0.000 1.052 272 A HN -0.077 nan 8.150 nan 0.000 0.493 273 P HA 0.160 nan 4.420 nan 0.000 0.269 273 P C -0.634 176.667 177.300 0.002 0.000 1.209 273 P CA 0.349 63.450 63.100 0.001 0.000 0.776 273 P CB 0.485 32.188 31.700 0.005 0.000 0.876 274 I N 1.956 122.525 120.570 -0.002 0.000 2.396 274 I HA 0.276 4.445 4.170 -0.000 0.000 0.292 274 I C 0.771 176.891 176.117 0.005 0.000 0.999 274 I CA 0.136 61.437 61.300 0.001 0.000 1.310 274 I CB 0.984 38.980 38.000 -0.008 0.000 1.404 274 I HN 0.350 nan 8.210 nan 0.000 0.496 275 D N 2.747 123.152 120.400 0.010 0.000 2.566 275 D HA 0.384 5.024 4.640 -0.000 0.000 0.254 275 D C -1.083 175.224 176.300 0.011 0.000 1.090 275 D CA -0.325 53.680 54.000 0.009 0.000 1.034 275 D CB 2.082 42.888 40.800 0.011 0.000 1.434 275 D HN 0.297 nan 8.370 nan 0.000 0.509 276 T N 1.030 115.590 114.554 0.009 0.000 2.762 276 T HA 0.580 4.930 4.350 -0.000 0.000 0.303 276 T C -0.575 174.129 174.700 0.008 0.000 0.977 276 T CA -0.237 61.868 62.100 0.008 0.000 0.961 276 T CB -0.871 68.001 68.868 0.005 0.000 0.944 276 T HN 0.539 nan 8.240 nan 0.000 0.481 277 c N 2.153 120.758 118.600 0.009 0.000 3.275 277 c HA 0.685 5.255 4.570 -0.000 0.000 0.340 277 c C -1.262 172.831 174.090 0.005 0.000 1.366 277 c CA -1.434 54.899 56.329 0.007 0.000 1.227 277 c CB 0.203 42.719 42.510 0.011 0.000 1.512 277 c HN 0.736 nan 8.230 nan 0.000 0.461 278 I N 2.127 122.697 120.570 -0.000 0.000 2.362 278 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 278 I C 0.074 176.188 176.117 -0.005 0.000 0.994 278 I CA 0.205 61.499 61.300 -0.011 0.000 1.158 278 I CB 1.634 39.622 38.000 -0.019 0.000 1.315 278 I HN 0.814 nan 8.210 nan 0.000 0.451 279 S N 4.431 120.129 115.700 -0.004 0.000 2.626 279 S HA 0.247 4.717 4.470 -0.000 0.000 0.275 279 S C 0.544 175.160 174.600 0.025 0.000 1.175 279 S CA -0.597 57.613 58.200 0.017 0.000 0.982 279 S CB 1.240 64.465 63.200 0.042 0.000 1.093 279 S HN 0.614 nan 8.310 nan 0.000 0.472 280 E N 1.297 121.510 120.200 0.021 0.000 2.110 280 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 280 E C 0.832 177.568 176.600 0.227 0.000 0.988 280 E CA 0.829 57.269 56.400 0.068 0.000 0.804 280 E CB 0.002 29.727 29.700 0.041 0.000 0.745 280 E HN 0.532 nan 8.360 nan 0.000 0.458 281 c N 2.535 121.223 118.600 0.147 0.000 2.273 281 c HA 0.402 4.972 4.570 -0.000 0.000 0.328 281 c C -0.201 173.983 174.090 0.157 0.000 1.275 281 c CA -0.919 55.495 56.329 0.141 0.000 1.704 281 c CB -0.937 41.624 42.510 0.086 0.000 2.326 281 c HN 0.084 nan 8.230 nan 0.000 0.517 282 I N 6.387 127.075 120.570 0.195 0.000 2.412 282 I HA 0.514 4.683 4.170 -0.000 0.000 0.296 282 I C 0.678 176.870 176.117 0.126 0.000 0.987 282 I CA 0.146 61.545 61.300 0.166 0.000 1.180 282 I CB 1.565 39.681 38.000 0.193 0.000 1.340 282 I HN 0.803 nan 8.210 nan 0.000 0.455 283 T N 1.928 116.534 114.554 0.088 0.000 2.901 283 T HA 0.490 4.840 4.350 -0.000 0.000 0.293 283 T C -2.390 172.336 174.700 0.042 0.000 1.084 283 T CA -1.847 60.292 62.100 0.065 0.000 1.008 283 T CB 2.196 71.103 68.868 0.065 0.000 1.170 283 T HN 0.212 nan 8.240 nan 0.000 0.509 284 P HA -0.008 nan 4.420 nan 0.000 0.221 284 P C 0.601 177.910 177.300 0.016 0.000 1.145 284 P CA 0.867 63.975 63.100 0.012 0.000 0.795 284 P CB -0.220 31.480 31.700 0.000 0.000 0.775 285 N N -1.072 117.644 118.700 0.026 0.000 2.398 285 N HA 0.272 5.012 4.740 -0.000 0.000 0.188 285 N C 0.795 176.324 175.510 0.031 0.000 1.122 285 N CA 0.787 53.854 53.050 0.028 0.000 0.866 285 N CB 0.097 38.606 38.487 0.036 0.000 0.970 285 N HN 0.114 nan 8.380 nan 0.000 0.462 286 G N -1.146 107.675 108.800 0.035 0.000 2.440 286 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.684 286 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.684 286 G C -0.759 174.172 174.900 0.052 0.000 1.309 286 G CA -0.958 44.165 45.100 0.038 0.000 0.931 286 G HN 0.031 nan 8.290 nan 0.000 0.612 287 S N -0.766 114.967 115.700 0.055 0.000 2.576 287 S HA 0.568 5.038 4.470 -0.000 0.000 0.272 287 S C 0.712 175.347 174.600 0.058 0.000 1.352 287 S CA 0.780 59.021 58.200 0.067 0.000 1.021 287 S CB 0.275 63.514 63.200 0.066 0.000 0.887 287 S HN 1.418 nan 8.310 nan 0.000 0.542 288 I N -1.131 119.477 120.570 0.063 0.000 2.769 288 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 288 I C -3.022 173.122 176.117 0.045 0.000 1.128 288 I CA -3.096 58.236 61.300 0.052 0.000 1.031 288 I CB 2.014 40.050 38.000 0.060 0.000 1.235 288 I HN 0.300 nan 8.210 nan 0.000 0.423 289 P HA 0.142 nan 4.420 nan 0.000 0.269 289 P C -0.619 176.692 177.300 0.019 0.000 1.215 289 P CA -0.092 63.022 63.100 0.022 0.000 0.780 289 P CB 0.321 32.031 31.700 0.016 0.000 0.898 290 N N 0.410 119.115 118.700 0.009 0.000 2.338 290 N HA -0.034 4.706 4.740 -0.000 0.000 0.251 290 N C 0.408 175.904 175.510 -0.023 0.000 1.199 290 N CA -0.218 52.830 53.050 -0.003 0.000 0.879 290 N CB -0.588 37.900 38.487 0.001 0.000 1.159 290 N HN 0.283 nan 8.380 nan 0.000 0.514 291 D N 0.345 120.734 120.400 -0.020 0.000 2.144 291 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 291 D C -0.026 176.243 176.300 -0.052 0.000 0.978 291 D CA 0.942 54.924 54.000 -0.030 0.000 0.833 291 D CB 0.050 40.839 40.800 -0.018 0.000 0.961 291 D HN 0.267 nan 8.370 nan 0.000 0.470 292 K N 1.227 121.596 120.400 -0.052 0.000 2.154 292 K HA 0.175 4.495 4.320 -0.000 0.000 0.264 292 K C -1.562 174.933 176.600 -0.174 0.000 1.008 292 K CA -1.559 54.678 56.287 -0.083 0.000 0.937 292 K CB 1.428 33.909 32.500 -0.032 0.000 1.002 292 K HN -0.056 nan 8.250 nan 0.000 0.469 293 P HA -0.083 nan 4.420 nan 0.000 0.220 293 P C -0.359 176.481 177.300 -0.767 0.000 1.152 293 P CA 1.185 63.885 63.100 -0.666 0.000 0.812 293 P CB 0.273 31.348 31.700 -1.042 0.000 0.792 294 F N -0.089 119.853 119.950 -0.012 0.000 2.598 294 F HA 0.550 5.077 4.527 -0.000 0.000 0.327 294 F C 0.350 176.134 175.800 -0.027 0.000 1.057 294 F CA -1.118 56.865 58.000 -0.027 0.000 0.957 294 F CB 1.487 40.456 39.000 -0.051 0.000 1.278 294 F HN -0.260 nan 8.300 nan 0.000 0.484 295 Q N -0.171 119.728 119.800 0.165 0.000 2.377 295 Q HA 0.330 4.670 4.340 -0.000 0.000 0.279 295 Q C -1.473 174.516 176.000 -0.019 0.000 1.049 295 Q CA -0.825 55.031 55.803 0.089 0.000 0.825 295 Q CB 1.870 30.680 28.738 0.120 0.000 1.401 295 Q HN 0.657 nan 8.270 nan 0.000 0.404 296 N N 1.129 119.830 118.700 0.002 0.000 2.200 296 N HA 0.102 4.842 4.740 -0.000 0.000 0.224 296 N C -0.077 175.550 175.510 0.196 0.000 1.179 296 N CA 0.195 53.212 53.050 -0.056 0.000 0.877 296 N CB 0.722 39.169 38.487 -0.066 0.000 1.072 296 N HN 0.467 nan 8.380 nan 0.000 0.519 297 V N 0.597 120.653 119.914 0.238 0.000 2.302 297 V HA 0.079 4.199 4.120 -0.000 0.000 0.243 297 V C 0.688 176.911 176.094 0.216 0.000 1.036 297 V CA 1.044 63.460 62.300 0.192 0.000 1.020 297 V CB -0.197 31.703 31.823 0.128 0.000 0.657 297 V HN 0.363 nan 8.190 nan 0.000 0.453 298 N N -0.695 118.143 118.700 0.230 0.000 2.516 298 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 298 N C 0.467 175.823 175.510 -0.258 0.000 1.096 298 N CA -0.294 52.740 53.050 -0.026 0.000 0.954 298 N CB 1.871 40.352 38.487 -0.011 0.000 1.676 298 N HN 0.267 nan 8.380 nan 0.000 0.490 299 K N 1.953 121.866 120.400 -0.812 0.000 2.283 299 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 299 K C 0.346 176.804 176.600 -0.238 0.000 1.048 299 K CA 0.694 56.535 56.287 -0.744 0.000 0.948 299 K CB 0.101 32.094 32.500 -0.845 0.000 0.742 299 K HN 0.467 nan 8.250 nan 0.000 0.458 300 I N 3.315 123.788 120.570 -0.161 0.000 2.396 300 I HA 0.034 4.204 4.170 -0.000 0.000 0.289 300 I C 0.083 176.201 176.117 0.000 0.000 1.056 300 I CA -0.188 61.078 61.300 -0.057 0.000 1.365 300 I CB 1.104 39.078 38.000 -0.044 0.000 1.407 300 I HN 0.257 nan 8.210 nan 0.000 0.509 301 T N 2.823 117.400 114.554 0.038 0.000 2.868 301 T HA 0.522 4.872 4.350 -0.000 0.000 0.306 301 T C -1.260 173.517 174.700 0.127 0.000 1.224 301 T CA -0.847 61.300 62.100 0.079 0.000 1.012 301 T CB 1.933 70.843 68.868 0.070 0.000 1.221 301 T HN 0.399 nan 8.240 nan 0.000 0.499 302 Y N 0.406 120.703 120.300 -0.005 0.000 2.421 302 Y HA 0.620 5.169 4.550 -0.000 0.000 0.339 302 Y C 0.333 176.207 175.900 -0.043 0.000 0.996 302 Y CA 0.901 58.977 58.100 -0.041 0.000 1.046 302 Y CB 1.429 39.849 38.460 -0.067 0.000 1.226 302 Y HN 1.561 nan 8.280 nan 0.000 0.445 303 G N 2.416 110.831 108.800 -0.642 0.000 2.500 303 G HA2 0.190 4.150 3.960 -0.000 0.000 0.209 303 G HA3 0.190 4.150 3.960 -0.000 0.000 0.209 303 G C -1.098 173.720 174.900 -0.136 0.000 1.283 303 G CA -0.522 44.354 45.100 -0.374 0.000 0.960 303 G HN 1.420 nan 8.290 nan 0.000 0.528 304 A N -0.498 122.314 122.820 -0.014 0.000 2.671 304 A HA 0.567 4.886 4.320 -0.000 0.000 0.306 304 A C 0.527 178.116 177.584 0.008 0.000 1.473 304 A CA 0.777 52.810 52.037 -0.008 0.000 1.155 304 A CB -0.942 18.061 19.000 0.006 0.000 1.123 304 A HN 1.627 nan 8.150 nan 0.000 0.545 305 c N 2.992 121.594 118.600 0.003 0.000 2.614 305 c HA 0.677 5.246 4.570 -0.000 0.000 0.320 305 c C -2.091 172.010 174.090 0.017 0.000 1.200 305 c CA -0.977 55.366 56.329 0.024 0.000 1.700 305 c CB 1.394 43.931 42.510 0.044 0.000 2.275 305 c HN 0.722 nan 8.230 nan 0.000 0.492 306 P HA 0.176 nan 4.420 nan 0.000 0.270 306 P C -0.844 176.503 177.300 0.079 0.000 1.223 306 P CA -0.110 62.994 63.100 0.007 0.000 0.785 306 P CB 0.385 32.090 31.700 0.009 0.000 0.923 307 K N 1.145 121.612 120.400 0.112 0.000 2.297 307 K HA 0.152 4.472 4.320 -0.000 0.000 0.286 307 K C -0.223 176.522 176.600 0.241 0.000 1.053 307 K CA -0.346 56.059 56.287 0.196 0.000 0.940 307 K CB 0.102 32.744 32.500 0.236 0.000 1.019 307 K HN 0.413 nan 8.250 nan 0.000 0.475 308 Y N 3.698 124.064 120.300 0.110 0.000 2.610 308 Y HA 0.156 4.705 4.550 -0.000 0.000 0.332 308 Y C -0.110 175.832 175.900 0.069 0.000 1.201 308 Y CA 0.011 58.162 58.100 0.085 0.000 1.465 308 Y CB 0.465 38.957 38.460 0.054 0.000 1.283 308 Y HN 0.305 nan 8.280 nan 0.000 0.563 309 V N 2.920 122.330 119.914 -0.840 0.000 3.147 309 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 309 V C -0.013 175.693 176.094 -0.648 0.000 1.209 309 V CA -1.277 60.709 62.300 -0.525 0.000 1.023 309 V CB 2.249 33.863 31.823 -0.348 0.000 1.059 309 V HN 0.785 nan 8.190 nan 0.000 0.435 310 K N -0.318 119.888 120.400 -0.323 0.000 2.167 310 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 310 K C 0.436 176.935 176.600 -0.167 0.000 1.052 310 K CA 0.689 56.858 56.287 -0.197 0.000 0.956 310 K CB -0.007 32.444 32.500 -0.082 0.000 0.735 310 K HN 0.767 nan 8.250 nan 0.000 0.451 311 Q N 1.044 120.738 119.800 -0.177 0.000 2.392 311 Q HA -0.024 4.316 4.340 -0.000 0.000 0.262 311 Q C 0.561 176.496 176.000 -0.109 0.000 1.003 311 Q CA 0.199 55.927 55.803 -0.125 0.000 0.888 311 Q CB 0.537 29.195 28.738 -0.134 0.000 1.260 311 Q HN 0.251 nan 8.270 nan 0.000 0.435 312 N N -0.993 117.669 118.700 -0.063 0.000 2.282 312 N HA 0.029 4.769 4.740 -0.000 0.000 0.185 312 N C -0.421 175.077 175.510 -0.020 0.000 1.099 312 N CA 0.058 53.085 53.050 -0.038 0.000 0.878 312 N CB 0.912 39.389 38.487 -0.017 0.000 0.993 312 N HN 0.400 nan 8.380 nan 0.000 0.481 313 T N -0.067 114.473 114.554 -0.024 0.000 2.952 313 T HA 0.601 4.950 4.350 -0.000 0.000 0.305 313 T C -2.042 172.649 174.700 -0.015 0.000 1.064 313 T CA -0.782 61.313 62.100 -0.008 0.000 1.008 313 T CB 0.696 69.563 68.868 -0.003 0.000 1.078 313 T HN 0.082 nan 8.240 nan 0.000 0.459 314 L N 4.929 126.156 121.223 0.007 0.000 2.406 314 L HA 0.536 4.875 4.340 -0.000 0.000 0.270 314 L C -0.387 176.502 176.870 0.032 0.000 0.982 314 L CA -1.001 53.844 54.840 0.008 0.000 0.843 314 L CB 1.800 43.863 42.059 0.006 0.000 1.225 314 L HN 0.416 nan 8.230 nan 0.000 0.412 315 K N 3.622 124.033 120.400 0.018 0.000 2.201 315 K HA 0.427 4.747 4.320 -0.000 0.000 0.278 315 K C -0.683 175.933 176.600 0.025 0.000 1.027 315 K CA -0.691 55.608 56.287 0.022 0.000 0.909 315 K CB 2.340 34.846 32.500 0.011 0.000 1.062 315 K HN 0.306 nan 8.250 nan 0.000 0.465 316 L N 2.543 123.785 121.223 0.031 0.000 2.262 316 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 316 L C -0.245 176.637 176.870 0.019 0.000 1.035 316 L CA -0.207 54.651 54.840 0.030 0.000 0.820 316 L CB 0.969 43.051 42.059 0.039 0.000 1.204 316 L HN 0.731 nan 8.230 nan 0.000 0.424 317 A N 3.156 125.984 122.820 0.014 0.000 2.548 317 A HA 0.362 4.682 4.320 -0.000 0.000 0.247 317 A C 0.953 178.544 177.584 0.012 0.000 1.067 317 A CA 0.617 52.659 52.037 0.009 0.000 0.757 317 A CB -0.281 18.721 19.000 0.003 0.000 0.996 317 A HN 0.897 nan 8.150 nan 0.000 0.504 318 T N 0.043 114.605 114.554 0.013 0.000 3.252 318 T HA 0.553 4.902 4.350 -0.000 0.000 0.286 318 T C 0.488 175.204 174.700 0.027 0.000 1.013 318 T CA 0.263 62.374 62.100 0.019 0.000 0.914 318 T CB -0.030 68.849 68.868 0.020 0.000 1.131 318 T HN 1.400 nan 8.240 nan 0.000 0.529 319 G N 1.491 110.304 108.800 0.021 0.000 2.687 319 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 319 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 319 G C -0.460 174.443 174.900 0.006 0.000 1.420 319 G CA -1.208 43.910 45.100 0.032 0.000 0.796 319 G HN 0.504 nan 8.290 nan 0.000 0.485 320 M N -0.254 119.348 119.600 0.003 0.000 2.036 320 M HA 0.533 5.013 4.480 -0.000 0.000 0.276 320 M C 0.507 176.766 176.300 -0.067 0.000 1.262 320 M CA -0.318 54.958 55.300 -0.041 0.000 1.097 320 M CB 0.676 33.238 32.600 -0.064 0.000 1.386 320 M HN 0.376 nan 8.290 nan 0.000 0.482 321 R N 1.939 122.386 120.500 -0.088 0.000 2.522 321 R HA 0.059 4.399 4.340 -0.000 0.000 0.284 321 R C -0.940 175.315 176.300 -0.076 0.000 1.032 321 R CA 0.097 56.153 56.100 -0.074 0.000 1.049 321 R CB 0.089 30.346 30.300 -0.072 0.000 0.956 321 R HN 0.756 nan 8.270 nan 0.000 0.422 322 N N 2.604 121.274 118.700 -0.049 0.000 2.408 322 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 322 N C -1.438 174.074 175.510 0.004 0.000 1.064 322 N CA -0.275 52.753 53.050 -0.036 0.000 0.952 322 N CB 1.115 39.574 38.487 -0.046 0.000 1.093 322 N HN 0.200 nan 8.380 nan 0.000 0.490 323 V N 5.616 125.562 119.914 0.054 0.000 2.340 323 V HA 0.407 4.527 4.120 -0.000 0.000 0.277 323 V C -2.000 174.119 176.094 0.042 0.000 1.017 323 V CA -1.326 61.012 62.300 0.064 0.000 0.820 323 V CB 0.671 32.567 31.823 0.122 0.000 1.028 323 V HN 0.687 nan 8.190 nan 0.000 0.436 324 P HA 0.384 nan 4.420 nan 0.000 0.276 324 P C -0.064 177.235 177.300 -0.002 0.000 1.244 324 P CA -0.518 62.582 63.100 0.000 0.000 0.801 324 P CB 0.946 32.644 31.700 -0.004 0.000 1.006 325 E N 0.000 120.194 120.200 -0.010 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 325 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 325 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440