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 1q3d_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXXXXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE Q 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.588 174.600 -0.020 0.000 1.055 35 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 35 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 36 K N 0.996 121.385 120.400 -0.019 0.000 2.270 36 K HA 0.638 4.957 4.320 -0.001 0.000 0.276 36 K C -1.216 175.352 176.600 -0.052 0.000 1.023 36 K CA -0.437 55.830 56.287 -0.034 0.000 0.955 36 K CB 0.650 33.135 32.500 -0.025 0.000 0.975 36 K HN 0.569 nan 8.250 nan 0.000 0.471 37 V N 2.848 122.708 119.914 -0.090 0.000 2.760 37 V HA 0.270 4.389 4.120 -0.001 0.000 0.309 37 V C -0.891 175.065 176.094 -0.231 0.000 1.077 37 V CA -0.811 61.402 62.300 -0.145 0.000 0.910 37 V CB 2.322 34.072 31.823 -0.122 0.000 1.008 37 V HN 0.893 nan 8.190 nan 0.000 0.424 38 T N 2.870 117.173 114.554 -0.418 0.000 2.786 38 T HA 0.472 4.822 4.350 -0.001 0.000 0.283 38 T C -0.194 174.108 174.700 -0.664 0.000 0.992 38 T CA -0.281 61.481 62.100 -0.562 0.000 0.954 38 T CB 1.266 69.669 68.868 -0.775 0.000 0.934 38 T HN 0.660 nan 8.240 nan 0.000 0.440 39 T N 3.541 117.837 114.554 -0.429 0.000 2.779 39 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 39 T C 0.055 174.533 174.700 -0.370 0.000 0.987 39 T CA -0.596 61.285 62.100 -0.364 0.000 0.966 39 T CB 0.994 69.719 68.868 -0.239 0.000 0.933 39 T HN 0.569 nan 8.240 nan 0.000 0.442 40 V N 0.788 120.450 119.914 -0.420 0.000 3.141 40 V HA 0.880 5.000 4.120 -0.001 0.000 0.312 40 V C -0.898 174.972 176.094 -0.373 0.000 1.157 40 V CA -0.982 61.026 62.300 -0.487 0.000 1.041 40 V CB 2.087 33.319 31.823 -0.986 0.000 1.071 40 V HN 0.511 nan 8.190 nan 0.000 0.441 41 V N 1.975 121.708 119.914 -0.302 0.000 2.326 41 V HA 0.836 4.955 4.120 -0.001 0.000 0.281 41 V C 0.517 176.517 176.094 -0.157 0.000 1.015 41 V CA 0.344 62.524 62.300 -0.200 0.000 0.823 41 V CB 0.598 32.349 31.823 -0.121 0.000 1.009 41 V HN 1.392 nan 8.190 nan 0.000 0.436 42 A N 3.753 126.468 122.820 -0.176 0.000 2.288 42 A HA 0.902 5.221 4.320 -0.001 0.000 0.328 42 A C 0.131 177.647 177.584 -0.114 0.000 1.123 42 A CA -0.547 51.440 52.037 -0.083 0.000 0.861 42 A CB 1.285 20.296 19.000 0.018 0.000 1.272 42 A HN 0.594 nan 8.150 nan 0.000 0.490 43 T N 2.687 117.078 114.554 -0.271 0.000 2.795 43 T HA 0.524 4.874 4.350 -0.001 0.000 0.282 43 T C -2.635 171.997 174.700 -0.114 0.000 0.980 43 T CA -0.832 61.087 62.100 -0.302 0.000 1.012 43 T CB 1.179 69.646 68.868 -0.668 0.000 0.936 43 T HN 0.374 nan 8.240 nan 0.000 0.457 44 P HA 0.115 nan 4.420 nan 0.000 0.266 44 P C 1.192 178.572 177.300 0.133 0.000 1.195 44 P CA 0.008 63.186 63.100 0.131 0.000 0.768 44 P CB 0.432 32.191 31.700 0.099 0.000 0.838 45 G N 2.460 111.305 108.800 0.075 0.000 2.553 45 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 45 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 45 G C 0.213 175.183 174.900 0.117 0.000 1.195 45 G CA 0.843 46.026 45.100 0.139 0.000 0.779 45 G HN 0.647 nan 8.290 nan 0.000 0.577 46 Q N -0.938 118.889 119.800 0.045 0.000 2.458 46 Q HA 0.606 4.946 4.340 -0.001 0.000 0.282 46 Q C -0.022 176.004 176.000 0.043 0.000 1.106 46 Q CA -0.244 55.584 55.803 0.042 0.000 0.814 46 Q CB 1.637 30.382 28.738 0.012 0.000 1.425 46 Q HN 1.278 nan 8.270 nan 0.000 0.437 47 G N 0.632 109.462 108.800 0.049 0.000 2.422 47 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.607 47 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.607 47 G C -2.749 172.184 174.900 0.056 0.000 1.270 47 G CA -0.726 44.402 45.100 0.047 0.000 0.992 47 G HN 0.620 nan 8.290 nan 0.000 0.499 48 P HA 0.311 nan 4.420 nan 0.000 0.271 48 P C -0.598 176.735 177.300 0.056 0.000 1.218 48 P CA -0.292 62.838 63.100 0.050 0.000 0.780 48 P CB 0.619 32.344 31.700 0.041 0.000 0.901 49 D N 3.228 123.663 120.400 0.057 0.000 2.545 49 D HA 0.010 4.649 4.640 -0.001 0.000 0.227 49 D C -0.445 175.877 176.300 0.037 0.000 1.150 49 D CA 0.100 54.134 54.000 0.056 0.000 1.046 49 D CB -0.182 40.658 40.800 0.066 0.000 1.098 49 D HN 0.221 nan 8.370 nan 0.000 0.502 50 R N 3.680 124.200 120.500 0.034 0.000 2.352 50 R HA 0.301 4.641 4.340 -0.001 0.000 0.304 50 R C -2.337 173.972 176.300 0.015 0.000 1.104 50 R CA -1.625 54.489 56.100 0.024 0.000 0.991 50 R CB 1.564 31.881 30.300 0.028 0.000 1.140 50 R HN 0.182 nan 8.270 nan 0.000 0.540 51 P HA -0.163 nan 4.420 nan 0.000 0.267 51 P C -0.826 176.454 177.300 -0.034 0.000 1.175 51 P CA 0.542 63.625 63.100 -0.028 0.000 0.763 51 P CB 0.560 32.242 31.700 -0.031 0.000 0.795 52 Q N 0.827 120.584 119.800 -0.072 0.000 2.379 52 Q HA 0.270 4.609 4.340 -0.001 0.000 0.278 52 Q C -1.155 174.735 176.000 -0.183 0.000 1.068 52 Q CA -0.766 54.975 55.803 -0.102 0.000 0.816 52 Q CB 1.892 30.586 28.738 -0.074 0.000 1.387 52 Q HN 0.361 nan 8.270 nan 0.000 0.413 53 E N 1.839 121.941 120.200 -0.164 0.000 2.130 53 E HA 0.368 4.718 4.350 -0.001 0.000 0.284 53 E C -1.410 175.053 176.600 -0.228 0.000 1.018 53 E CA -0.397 55.891 56.400 -0.187 0.000 0.817 53 E CB 1.005 30.626 29.700 -0.133 0.000 1.078 53 E HN 0.294 nan 8.360 nan 0.000 0.396 54 V N 3.582 123.324 119.914 -0.287 0.000 2.417 54 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 54 V C -0.281 175.700 176.094 -0.189 0.000 1.024 54 V CA -0.764 61.383 62.300 -0.256 0.000 0.861 54 V CB 1.816 33.425 31.823 -0.356 0.000 0.985 54 V HN 0.590 nan 8.190 nan 0.000 0.436 55 S N 4.304 119.934 115.700 -0.116 0.000 2.478 55 S HA 0.829 5.298 4.470 -0.001 0.000 0.312 55 S C -1.109 173.475 174.600 -0.026 0.000 1.094 55 S CA -0.546 57.559 58.200 -0.158 0.000 1.081 55 S CB 1.092 64.216 63.200 -0.127 0.000 1.007 55 S HN 0.759 nan 8.310 nan 0.000 0.475 56 Y N -0.514 119.742 120.300 -0.072 0.000 2.562 56 Y HA 0.869 5.419 4.550 -0.001 0.000 0.345 56 Y C -0.376 175.499 175.900 -0.043 0.000 1.045 56 Y CA -0.953 57.121 58.100 -0.043 0.000 1.028 56 Y CB 1.142 39.588 38.460 -0.023 0.000 1.297 56 Y HN 0.488 nan 8.280 nan 0.000 0.463 57 T N -0.034 114.641 114.554 0.203 0.000 2.812 57 T HA 0.515 4.864 4.350 -0.001 0.000 0.294 57 T C -1.330 173.440 174.700 0.117 0.000 1.159 57 T CA -0.045 62.124 62.100 0.115 0.000 1.008 57 T CB 0.930 69.817 68.868 0.031 0.000 1.289 57 T HN 0.834 nan 8.240 nan 0.000 0.514 58 D N 0.624 121.069 120.400 0.075 0.000 2.947 58 D HA -0.098 4.541 4.640 -0.001 0.000 0.224 58 D C -0.126 176.212 176.300 0.064 0.000 1.132 58 D CA 1.061 55.092 54.000 0.051 0.000 0.801 58 D CB -1.930 38.884 40.800 0.023 0.000 1.097 58 D HN 0.544 nan 8.370 nan 0.000 0.431 59 T N 0.766 115.380 114.554 0.100 0.000 2.908 59 T HA 0.264 4.613 4.350 -0.001 0.000 0.301 59 T C 0.576 175.364 174.700 0.147 0.000 1.019 59 T CA 0.345 62.517 62.100 0.120 0.000 1.152 59 T CB 0.488 69.427 68.868 0.119 0.000 0.966 59 T HN 0.364 nan 8.240 nan 0.000 0.540 60 K N 1.012 121.528 120.400 0.194 0.000 2.562 60 K HA 0.580 4.899 4.320 -0.001 0.000 0.267 60 K C -1.539 175.129 176.600 0.113 0.000 0.938 60 K CA -1.087 55.290 56.287 0.150 0.000 0.840 60 K CB 0.995 33.534 32.500 0.064 0.000 1.390 60 K HN 0.200 nan 8.250 nan 0.000 0.428 61 V N 3.729 123.624 119.914 -0.032 0.000 2.555 61 V HA 0.148 4.267 4.120 -0.001 0.000 0.286 61 V C 1.072 177.100 176.094 -0.110 0.000 1.044 61 V CA -0.030 62.127 62.300 -0.237 0.000 1.026 61 V CB 0.470 32.127 31.823 -0.276 0.000 0.981 61 V HN 0.900 nan 8.190 nan 0.000 0.480 62 I N 0.991 121.496 120.570 -0.108 0.000 4.439 62 I HA 0.685 4.855 4.170 -0.001 0.000 0.331 62 I C 0.627 176.719 176.117 -0.041 0.000 1.345 62 I CA 0.061 61.344 61.300 -0.028 0.000 1.193 62 I CB 0.928 38.956 38.000 0.047 0.000 1.221 62 I HN 0.636 nan 8.210 nan 0.000 0.429 63 G N 0.882 109.629 108.800 -0.088 0.000 2.703 63 G HA2 0.382 4.341 3.960 -0.001 0.000 0.294 63 G HA3 0.382 4.341 3.960 -0.001 0.000 0.294 63 G C -1.353 173.491 174.900 -0.092 0.000 1.451 63 G CA -0.430 44.629 45.100 -0.068 0.000 0.869 63 G HN 0.042 nan 8.290 nan 0.000 0.516 64 N N 0.157 118.824 118.700 -0.056 0.000 2.536 64 N HA 0.134 4.873 4.740 -0.001 0.000 0.286 64 N C 0.820 176.332 175.510 0.004 0.000 1.577 64 N CA -0.157 52.868 53.050 -0.041 0.000 0.883 64 N CB 1.682 40.142 38.487 -0.044 0.000 1.390 64 N HN 0.794 nan 8.380 nan 0.000 0.491 65 G N 0.824 109.637 108.800 0.022 0.000 2.230 65 G HA2 0.021 3.980 3.960 -0.001 0.000 0.282 65 G HA3 0.021 3.980 3.960 -0.001 0.000 0.282 65 G C 1.081 176.081 174.900 0.166 0.000 0.999 65 G CA 0.391 45.535 45.100 0.073 0.000 1.326 65 G HN 0.136 nan 8.290 nan 0.000 0.397 66 S N 2.175 117.952 115.700 0.127 0.000 2.659 66 S HA -0.394 4.075 4.470 -0.001 0.000 0.489 66 S C 1.759 176.396 174.600 0.061 0.000 1.066 66 S CA 2.527 60.774 58.200 0.079 0.000 2.859 66 S CB -0.968 62.278 63.200 0.077 0.000 2.084 66 S HN 0.595 nan 8.310 nan 0.000 0.507 67 F N 2.251 122.206 119.950 0.008 0.000 2.202 67 F HA 0.205 4.731 4.527 -0.001 0.000 0.301 67 F C 1.874 177.700 175.800 0.043 0.000 1.082 67 F CA 1.086 59.100 58.000 0.022 0.000 1.313 67 F CB -0.612 38.398 39.000 0.017 0.000 1.024 67 F HN 0.553 nan 8.300 nan 0.000 0.495 68 G N -1.336 107.595 108.800 0.219 0.000 2.619 68 G HA2 0.493 4.452 3.960 -0.001 0.000 0.146 68 G HA3 0.493 4.452 3.960 -0.001 0.000 0.146 68 G C -1.688 173.260 174.900 0.081 0.000 1.192 68 G CA -0.227 44.967 45.100 0.155 0.000 1.063 68 G HN -0.159 nan 8.290 nan 0.000 0.538 69 V N -0.105 119.849 119.914 0.067 0.000 2.876 69 V HA 0.732 4.851 4.120 -0.001 0.000 0.312 69 V C -0.621 175.451 176.094 -0.037 0.000 1.085 69 V CA -0.707 61.557 62.300 -0.059 0.000 0.945 69 V CB 1.835 33.561 31.823 -0.162 0.000 1.017 69 V HN 0.606 nan 8.190 nan 0.000 0.428 70 V N 3.776 123.602 119.914 -0.147 0.000 2.487 70 V HA 0.580 4.700 4.120 -0.001 0.000 0.298 70 V C -1.228 174.795 176.094 -0.118 0.000 1.028 70 V CA -0.599 61.688 62.300 -0.023 0.000 0.860 70 V CB 1.586 33.409 31.823 0.001 0.000 0.991 70 V HN 0.764 nan 8.190 nan 0.000 0.427 71 Y N 2.009 122.304 120.300 -0.009 0.000 2.549 71 Y HA 0.604 5.153 4.550 -0.001 0.000 0.339 71 Y C 0.210 176.096 175.900 -0.023 0.000 1.053 71 Y CA -0.986 57.104 58.100 -0.017 0.000 1.105 71 Y CB 1.471 39.909 38.460 -0.037 0.000 1.258 71 Y HN 0.577 nan 8.280 nan 0.000 0.478 72 Q N 1.490 121.369 119.800 0.132 0.000 2.282 72 Q HA 0.830 5.169 4.340 -0.001 0.000 0.260 72 Q C -1.566 174.410 176.000 -0.039 0.000 0.964 72 Q CA -0.771 55.026 55.803 -0.009 0.000 0.880 72 Q CB 1.540 30.214 28.738 -0.107 0.000 1.286 72 Q HN 0.857 nan 8.270 nan 0.000 0.445 73 A N 3.560 126.314 122.820 -0.110 0.000 2.515 73 A HA 0.644 4.964 4.320 -0.001 0.000 0.296 73 A C -1.671 175.866 177.584 -0.078 0.000 1.094 73 A CA -0.823 51.152 52.037 -0.104 0.000 0.718 73 A CB 1.935 20.762 19.000 -0.289 0.000 1.307 73 A HN 0.717 nan 8.150 nan 0.000 0.408 74 K N 1.512 121.914 120.400 0.003 0.000 2.323 74 K HA 0.614 4.933 4.320 -0.001 0.000 0.259 74 K C -1.332 175.317 176.600 0.082 0.000 0.947 74 K CA -0.481 55.815 56.287 0.014 0.000 0.819 74 K CB 0.912 33.414 32.500 0.004 0.000 1.109 74 K HN 0.671 nan 8.250 nan 0.000 0.429 75 L N 5.093 126.360 121.223 0.073 0.000 2.418 75 L HA 0.042 4.381 4.340 -0.001 0.000 0.274 75 L C 1.355 178.263 176.870 0.062 0.000 1.135 75 L CA -0.783 54.116 54.840 0.098 0.000 0.870 75 L CB 0.651 42.767 42.059 0.094 0.000 1.154 75 L HN 0.950 nan 8.230 nan 0.000 0.462 76 C N 1.663 120.995 119.300 0.052 0.000 2.391 76 C HA -0.194 4.265 4.460 -0.001 0.000 0.276 76 C C 2.105 177.101 174.990 0.011 0.000 1.217 76 C CA 0.897 59.926 59.018 0.017 0.000 1.766 76 C CB -0.587 27.146 27.740 -0.012 0.000 2.046 76 C HN 0.863 nan 8.230 nan 0.000 0.475 77 D N 0.057 120.465 120.400 0.014 0.000 2.259 77 D HA -0.025 4.614 4.640 -0.001 0.000 0.216 77 D C 2.277 178.588 176.300 0.019 0.000 0.961 77 D CA 1.577 55.584 54.000 0.011 0.000 0.878 77 D CB -0.472 40.331 40.800 0.006 0.000 1.009 77 D HN 0.607 nan 8.370 nan 0.000 0.490 78 S N -0.558 115.160 115.700 0.030 0.000 2.496 78 S HA 0.210 4.679 4.470 -0.001 0.000 0.224 78 S C 1.898 176.515 174.600 0.028 0.000 0.996 78 S CA 0.877 59.096 58.200 0.031 0.000 0.927 78 S CB 0.410 63.636 63.200 0.043 0.000 0.774 78 S HN 0.299 nan 8.310 nan 0.000 0.524 79 G N 1.341 110.157 108.800 0.028 0.000 2.212 79 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.266 79 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.266 79 G C -0.071 174.841 174.900 0.020 0.000 0.978 79 G CA 0.431 45.543 45.100 0.021 0.000 0.632 79 G HN 0.804 nan 8.290 nan 0.000 0.537 80 E N 0.363 120.582 120.200 0.031 0.000 2.398 80 E HA 0.443 4.793 4.350 -0.001 0.000 0.263 80 E C 0.695 177.306 176.600 0.019 0.000 1.046 80 E CA -0.526 55.895 56.400 0.034 0.000 0.908 80 E CB 0.200 29.931 29.700 0.051 0.000 0.963 80 E HN 0.402 nan 8.360 nan 0.000 0.431 81 L N 4.124 125.346 121.223 -0.002 0.000 2.399 81 L HA 0.471 4.810 4.340 -0.001 0.000 0.266 81 L C -0.159 176.715 176.870 0.008 0.000 1.114 81 L CA -0.692 54.094 54.840 -0.089 0.000 0.804 81 L CB 1.260 43.132 42.059 -0.311 0.000 1.146 81 L HN 0.480 nan 8.230 nan 0.000 0.451 82 V N -0.969 118.932 119.914 -0.022 0.000 3.188 82 V HA 0.945 5.065 4.120 -0.001 0.000 0.305 82 V C -0.789 175.349 176.094 0.072 0.000 1.232 82 V CA -0.859 61.487 62.300 0.077 0.000 1.043 82 V CB 1.745 33.602 31.823 0.058 0.000 1.068 82 V HN 0.821 nan 8.190 nan 0.000 0.439 83 A N 2.367 125.268 122.820 0.134 0.000 2.330 83 A HA 0.931 5.251 4.320 -0.001 0.000 0.327 83 A C -0.673 176.949 177.584 0.063 0.000 1.155 83 A CA -0.721 51.396 52.037 0.134 0.000 0.803 83 A CB 0.879 19.986 19.000 0.178 0.000 1.208 83 A HN 0.955 nan 8.150 nan 0.000 0.477 84 I N 2.166 122.772 120.570 0.059 0.000 2.410 84 I HA 0.301 4.471 4.170 -0.001 0.000 0.286 84 I C 0.006 176.180 176.117 0.094 0.000 1.009 84 I CA -0.453 60.857 61.300 0.016 0.000 1.111 84 I CB 1.813 39.753 38.000 -0.101 0.000 1.262 84 I HN 0.705 nan 8.210 nan 0.000 0.443 85 K N 7.175 127.600 120.400 0.042 0.000 2.248 85 K HA 0.340 4.659 4.320 -0.001 0.000 0.281 85 K C -0.643 175.983 176.600 0.042 0.000 1.054 85 K CA -0.555 55.769 56.287 0.061 0.000 0.903 85 K CB 1.069 33.582 32.500 0.022 0.000 1.077 85 K HN 0.479 nan 8.250 nan 0.000 0.474 86 K N 3.983 124.457 120.400 0.122 0.000 2.307 86 K HA 0.338 4.657 4.320 -0.001 0.000 0.263 86 K C -1.539 175.167 176.600 0.176 0.000 0.973 86 K CA -0.747 55.608 56.287 0.113 0.000 0.846 86 K CB 1.407 33.998 32.500 0.152 0.000 1.100 86 K HN 0.362 nan 8.250 nan 0.000 0.438 87 V N 4.673 124.710 119.914 0.204 0.000 2.925 87 V HA 0.319 4.438 4.120 -0.001 0.000 0.311 87 V C -0.699 175.569 176.094 0.290 0.000 1.104 87 V CA -1.166 61.285 62.300 0.251 0.000 0.954 87 V CB 1.798 33.719 31.823 0.163 0.000 1.022 87 V HN 0.722 nan 8.190 nan 0.000 0.427 88 L N 3.203 124.549 121.223 0.205 0.000 2.410 88 L HA 0.448 4.787 4.340 -0.001 0.000 0.273 88 L C -0.114 176.731 176.870 -0.041 0.000 1.152 88 L CA 0.660 55.413 54.840 -0.145 0.000 0.855 88 L CB 0.842 42.802 42.059 -0.165 0.000 1.129 88 L HN 0.793 nan 8.230 nan 0.000 0.463 89 Q N 3.708 123.470 119.800 -0.064 0.000 2.325 89 Q HA 0.335 4.675 4.340 -0.001 0.000 0.270 89 Q C -1.474 174.546 176.000 0.034 0.000 1.020 89 Q CA -0.419 55.413 55.803 0.048 0.000 0.785 89 Q CB 1.360 30.191 28.738 0.156 0.000 1.259 89 Q HN 0.581 nan 8.270 nan 0.000 0.452 90 D N 2.712 123.146 120.400 0.056 0.000 2.198 90 D HA 0.180 4.819 4.640 -0.001 0.000 0.245 90 D C 0.117 176.458 176.300 0.069 0.000 1.079 90 D CA -0.284 53.746 54.000 0.050 0.000 0.854 90 D CB 1.171 42.011 40.800 0.067 0.000 1.148 90 D HN 0.392 nan 8.370 nan 0.000 0.456 91 K N 3.027 123.441 120.400 0.022 0.000 2.574 91 K HA -0.023 4.296 4.320 -0.001 0.000 0.193 91 K C 1.437 178.004 176.600 -0.056 0.000 1.035 91 K CA 0.068 56.350 56.287 -0.007 0.000 0.982 91 K CB 0.177 32.654 32.500 -0.039 0.000 0.795 91 K HN 0.261 nan 8.250 nan 0.000 0.491 92 R N 0.046 120.521 120.500 -0.040 0.000 2.159 92 R HA -0.002 4.338 4.340 -0.001 0.000 0.237 92 R C 0.514 176.443 176.300 -0.619 0.000 1.131 92 R CA 0.890 56.850 56.100 -0.233 0.000 0.982 92 R CB -0.303 29.980 30.300 -0.028 0.000 0.868 92 R HN 0.145 nan 8.270 nan 0.000 0.453 93 F N -1.716 118.241 119.950 0.012 0.000 2.715 93 F HA 0.345 4.871 4.527 -0.001 0.000 0.318 93 F C 0.076 175.887 175.800 0.019 0.000 1.141 93 F CA -1.395 56.613 58.000 0.014 0.000 0.950 93 F CB 0.942 39.952 39.000 0.017 0.000 1.374 93 F HN -0.450 nan 8.300 nan 0.000 0.477 94 K N 0.945 121.484 120.400 0.232 0.000 2.118 94 K HA 0.218 4.538 4.320 -0.001 0.000 0.264 94 K C -0.329 176.345 176.600 0.123 0.000 1.000 94 K CA -0.424 55.944 56.287 0.135 0.000 0.929 94 K CB 0.612 33.166 32.500 0.091 0.000 1.021 94 K HN 0.541 nan 8.250 nan 0.000 0.463 95 N N 3.256 122.003 118.700 0.078 0.000 2.416 95 N HA -0.038 4.701 4.740 -0.001 0.000 0.265 95 N C 0.658 176.161 175.510 -0.012 0.000 1.195 95 N CA 0.314 53.385 53.050 0.035 0.000 0.943 95 N CB 0.439 38.930 38.487 0.008 0.000 1.115 95 N HN 0.649 nan 8.380 nan 0.000 0.481 96 R N 3.420 123.914 120.500 -0.010 0.000 2.105 96 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 96 R C 1.628 177.894 176.300 -0.056 0.000 1.135 96 R CA 1.662 57.743 56.100 -0.031 0.000 0.967 96 R CB -0.004 30.276 30.300 -0.034 0.000 0.861 96 R HN 0.725 nan 8.270 nan 0.000 0.442 97 E N 0.158 120.319 120.200 -0.066 0.000 2.072 97 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 97 E C 2.017 178.542 176.600 -0.124 0.000 0.985 97 E CA 1.132 57.486 56.400 -0.077 0.000 0.801 97 E CB -0.094 29.555 29.700 -0.086 0.000 0.750 97 E HN 0.299 nan 8.360 nan 0.000 0.452 98 L N 1.249 122.380 121.223 -0.154 0.000 1.994 98 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 98 L C 2.231 178.953 176.870 -0.245 0.000 1.071 98 L CA 1.816 56.503 54.840 -0.255 0.000 0.745 98 L CB -0.536 41.325 42.059 -0.331 0.000 0.892 98 L HN 0.127 nan 8.230 nan 0.000 0.431 99 Q N -0.276 119.422 119.800 -0.171 0.000 2.170 99 Q HA -0.141 4.198 4.340 -0.001 0.000 0.203 99 Q C 2.382 178.297 176.000 -0.143 0.000 0.976 99 Q CA 1.936 57.657 55.803 -0.135 0.000 0.858 99 Q CB -0.324 28.369 28.738 -0.075 0.000 0.907 99 Q HN 0.638 nan 8.270 nan 0.000 0.433 100 I N -0.143 120.340 120.570 -0.145 0.000 2.333 100 I HA -0.181 3.988 4.170 -0.001 0.000 0.246 100 I C 2.177 178.134 176.117 -0.267 0.000 1.106 100 I CA 0.697 61.894 61.300 -0.172 0.000 1.411 100 I CB -0.146 37.794 38.000 -0.101 0.000 1.082 100 I HN 0.173 nan 8.210 nan 0.000 0.420 101 M N -0.142 119.292 119.600 -0.276 0.000 2.460 101 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 101 M C 2.020 178.181 176.300 -0.232 0.000 1.071 101 M CA 1.351 56.461 55.300 -0.318 0.000 1.096 101 M CB -0.388 32.046 32.600 -0.276 0.000 1.408 101 M HN 0.152 nan 8.290 nan 0.000 0.463 102 R N 0.261 120.642 120.500 -0.198 0.000 2.276 102 R HA -0.021 4.318 4.340 -0.001 0.000 0.203 102 R C 1.523 177.750 176.300 -0.122 0.000 1.017 102 R CA 0.658 56.685 56.100 -0.123 0.000 1.010 102 R CB 0.058 30.299 30.300 -0.099 0.000 0.900 102 R HN 0.381 nan 8.270 nan 0.000 0.469 103 K N 0.086 120.362 120.400 -0.207 0.000 2.361 103 K HA 0.172 4.491 4.320 -0.001 0.000 0.194 103 K C 0.150 176.547 176.600 -0.338 0.000 1.032 103 K CA 0.264 56.381 56.287 -0.283 0.000 1.048 103 K CB 0.543 32.778 32.500 -0.442 0.000 0.842 103 K HN 0.054 nan 8.250 nan 0.000 0.526 104 L N 1.293 122.367 121.223 -0.248 0.000 2.325 104 L HA 0.366 4.705 4.340 -0.001 0.000 0.278 104 L C -0.770 176.102 176.870 0.004 0.000 1.023 104 L CA -0.772 54.019 54.840 -0.082 0.000 0.811 104 L CB 1.215 43.179 42.059 -0.158 0.000 1.249 104 L HN -0.077 nan 8.230 nan 0.000 0.431 105 D N 1.865 122.331 120.400 0.110 0.000 2.354 105 D HA 0.236 4.875 4.640 -0.001 0.000 0.230 105 D C -1.546 174.669 176.300 -0.143 0.000 1.361 105 D CA -0.217 53.775 54.000 -0.014 0.000 0.992 105 D CB 0.856 41.662 40.800 0.009 0.000 1.409 105 D HN 0.495 nan 8.370 nan 0.000 0.573 106 H N 2.296 121.165 119.070 -0.335 0.000 2.974 106 H HA 0.182 4.738 4.556 -0.001 0.000 0.366 106 H C 1.360 176.528 175.328 -0.267 0.000 1.155 106 H CA -0.409 55.356 56.048 -0.471 0.000 1.186 106 H CB 1.771 31.010 29.762 -0.871 0.000 1.799 106 H HN 0.491 nan 8.280 nan 0.000 0.541 107 C N 2.369 121.366 119.300 -0.504 0.000 2.409 107 C HA 0.052 4.511 4.460 -0.001 0.000 0.288 107 C C 0.937 175.892 174.990 -0.059 0.000 1.395 107 C CA 0.326 59.190 59.018 -0.258 0.000 1.792 107 C CB -0.803 26.745 27.740 -0.320 0.000 1.847 107 C HN 0.532 nan 8.230 nan 0.000 0.534 108 N N 0.959 119.783 118.700 0.206 0.000 2.328 108 N HA 0.436 5.176 4.740 -0.001 0.000 0.247 108 N C -0.494 175.063 175.510 0.079 0.000 1.165 108 N CA 0.202 53.331 53.050 0.133 0.000 0.873 108 N CB 0.537 39.097 38.487 0.122 0.000 1.125 108 N HN 0.612 nan 8.380 nan 0.000 0.513 109 I N 0.489 121.103 120.570 0.073 0.000 2.569 109 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 109 I C -0.050 176.085 176.117 0.030 0.000 1.088 109 I CA -1.014 60.330 61.300 0.072 0.000 1.047 109 I CB 2.894 40.935 38.000 0.069 0.000 1.237 109 I HN -0.343 nan 8.210 nan 0.000 0.421 110 V N 6.015 125.960 119.914 0.051 0.000 2.509 110 V HA 0.011 4.130 4.120 -0.001 0.000 0.297 110 V C 0.700 176.781 176.094 -0.022 0.000 1.014 110 V CA 0.334 62.642 62.300 0.014 0.000 1.127 110 V CB 0.330 32.174 31.823 0.034 0.000 0.925 110 V HN 0.666 nan 8.190 nan 0.000 0.480 111 R N 4.053 124.528 120.500 -0.042 0.000 2.410 111 R HA 0.412 4.752 4.340 -0.001 0.000 0.288 111 R C -0.482 175.775 176.300 -0.072 0.000 1.051 111 R CA -0.895 55.163 56.100 -0.071 0.000 1.021 111 R CB 0.871 31.127 30.300 -0.075 0.000 1.032 111 R HN 0.595 nan 8.270 nan 0.000 0.481 112 L N 5.213 126.383 121.223 -0.089 0.000 2.325 112 L HA 0.197 4.536 4.340 -0.001 0.000 0.284 112 L C 0.732 177.546 176.870 -0.093 0.000 1.089 112 L CA 0.565 55.367 54.840 -0.064 0.000 0.836 112 L CB 0.623 42.647 42.059 -0.059 0.000 1.184 112 L HN 0.723 nan 8.230 nan 0.000 0.444 113 R N 3.913 124.328 120.500 -0.141 0.000 2.066 113 R HA 0.158 4.497 4.340 -0.001 0.000 0.224 113 R C -0.502 175.423 176.300 -0.625 0.000 1.122 113 R CA 0.970 56.817 56.100 -0.422 0.000 0.974 113 R CB 0.079 30.100 30.300 -0.465 0.000 0.871 113 R HN 0.583 nan 8.270 nan 0.000 0.435 114 Y N -1.218 119.153 120.300 0.118 0.000 2.638 114 Y HA 0.371 4.921 4.550 -0.001 0.000 0.335 114 Y C -0.913 175.111 175.900 0.207 0.000 1.155 114 Y CA -1.761 56.415 58.100 0.125 0.000 1.046 114 Y CB 1.393 39.914 38.460 0.102 0.000 1.303 114 Y HN -0.074 nan 8.280 nan 0.000 0.460 115 F N 0.785 120.870 119.950 0.226 0.000 2.591 115 F HA 0.911 5.438 4.527 -0.001 0.000 0.309 115 F C -1.742 174.115 175.800 0.095 0.000 1.098 115 F CA -1.708 56.296 58.000 0.007 0.000 0.937 115 F CB 1.801 40.750 39.000 -0.086 0.000 1.250 115 F HN 0.367 nan 8.300 nan 0.000 0.447 116 F N 0.198 120.144 119.950 -0.006 0.000 2.668 116 F HA 0.755 5.281 4.527 -0.001 0.000 0.309 116 F C -2.288 173.429 175.800 -0.139 0.000 1.117 116 F CA -2.008 55.955 58.000 -0.062 0.000 0.951 116 F CB 0.915 39.906 39.000 -0.015 0.000 1.323 116 F HN 0.531 nan 8.300 nan 0.000 0.451 117 Y N 1.313 121.841 120.300 0.381 0.000 2.376 117 Y HA 0.724 5.274 4.550 -0.001 0.000 0.325 117 Y C 0.723 176.834 175.900 0.352 0.000 1.199 117 Y CA 0.278 58.546 58.100 0.280 0.000 1.206 117 Y CB 1.923 40.503 38.460 0.201 0.000 1.229 117 Y HN 0.970 nan 8.280 nan 0.000 0.480 118 S N -0.365 115.592 115.700 0.428 0.000 2.930 118 S HA 0.790 5.259 4.470 -0.001 0.000 0.306 118 S C -0.912 173.906 174.600 0.363 0.000 1.238 118 S CA -0.465 57.947 58.200 0.355 0.000 1.000 118 S CB 1.012 64.426 63.200 0.358 0.000 1.342 118 S HN 0.746 nan 8.310 nan 0.000 0.575 127 Y N 4.171 124.574 120.300 0.170 0.000 2.352 127 Y HA 0.751 5.300 4.550 -0.001 0.000 0.339 127 Y C -0.015 175.915 175.900 0.050 0.000 0.992 127 Y CA -0.821 57.348 58.100 0.115 0.000 1.100 127 Y CB 2.031 40.538 38.460 0.079 0.000 1.192 127 Y HN 0.635 nan 8.280 nan 0.000 0.458 128 L N 3.980 125.263 121.223 0.100 0.000 2.349 128 L HA 0.440 4.780 4.340 -0.001 0.000 0.275 128 L C -1.151 175.582 176.870 -0.228 0.000 1.115 128 L CA -0.373 54.336 54.840 -0.218 0.000 0.820 128 L CB 0.369 42.336 42.059 -0.153 0.000 1.135 128 L HN 0.621 nan 8.230 nan 0.000 0.445 129 N N 5.137 123.546 118.700 -0.484 0.000 2.399 129 N HA 0.536 5.276 4.740 -0.001 0.000 0.284 129 N C -1.488 173.743 175.510 -0.465 0.000 1.025 129 N CA -0.344 52.350 53.050 -0.593 0.000 0.885 129 N CB 1.644 39.341 38.487 -1.317 0.000 1.339 129 N HN 0.523 nan 8.380 nan 0.000 0.487 130 L N 2.006 123.096 121.223 -0.221 0.000 2.280 130 L HA 0.533 4.873 4.340 -0.001 0.000 0.287 130 L C -0.546 176.304 176.870 -0.032 0.000 1.023 130 L CA -1.122 53.670 54.840 -0.081 0.000 0.819 130 L CB 1.253 43.275 42.059 -0.061 0.000 1.212 130 L HN 0.185 nan 8.230 nan 0.000 0.420 131 V N 5.679 125.628 119.914 0.058 0.000 2.385 131 V HA 0.374 4.494 4.120 -0.001 0.000 0.269 131 V C 0.291 176.424 176.094 0.066 0.000 1.043 131 V CA -0.183 62.178 62.300 0.102 0.000 0.906 131 V CB 1.190 33.182 31.823 0.283 0.000 0.995 131 V HN 0.531 nan 8.190 nan 0.000 0.467 132 L N 3.106 124.357 121.223 0.047 0.000 2.303 132 L HA 0.640 4.979 4.340 -0.001 0.000 0.266 132 L C -0.051 176.850 176.870 0.051 0.000 1.011 132 L CA -1.131 53.728 54.840 0.031 0.000 0.818 132 L CB 1.441 43.517 42.059 0.029 0.000 1.326 132 L HN 0.405 nan 8.230 nan 0.000 0.435 133 D N 0.076 120.494 120.400 0.030 0.000 2.449 133 D HA 0.010 4.650 4.640 -0.001 0.000 0.236 133 D C -0.940 175.415 176.300 0.093 0.000 1.149 133 D CA 0.510 54.539 54.000 0.049 0.000 0.878 133 D CB 0.701 41.507 40.800 0.009 0.000 1.198 133 D HN 0.270 nan 8.370 nan 0.000 0.446 134 Y N 1.115 121.415 120.300 -0.001 0.000 2.331 134 Y HA 0.404 4.953 4.550 -0.001 0.000 0.338 134 Y C -1.065 174.834 175.900 -0.002 0.000 0.992 134 Y CA -0.614 57.486 58.100 0.001 0.000 1.121 134 Y CB 0.954 39.419 38.460 0.007 0.000 1.184 134 Y HN 0.034 nan 8.280 nan 0.000 0.469 135 V N 9.431 128.938 119.914 -0.678 0.000 2.483 135 V HA 0.292 4.411 4.120 -0.001 0.000 0.297 135 V C -1.688 173.966 176.094 -0.734 0.000 1.027 135 V CA -1.400 60.593 62.300 -0.510 0.000 0.855 135 V CB 1.695 33.361 31.823 -0.261 0.000 0.995 135 V HN 0.780 nan 8.190 nan 0.000 0.424 136 P HA -0.013 nan 4.420 nan 0.000 0.217 136 P C 0.306 177.512 177.300 -0.156 0.000 1.150 136 P CA 1.168 64.084 63.100 -0.307 0.000 0.832 136 P CB 0.943 32.617 31.700 -0.044 0.000 0.787 137 E N -0.387 119.731 120.200 -0.135 0.000 2.390 137 E HA 0.471 4.820 4.350 -0.001 0.000 0.249 137 E C 0.086 176.615 176.600 -0.117 0.000 0.981 137 E CA -0.214 56.132 56.400 -0.089 0.000 0.860 137 E CB 1.799 31.465 29.700 -0.057 0.000 1.278 137 E HN 0.087 nan 8.360 nan 0.000 0.416 138 T N -3.853 110.645 114.554 -0.094 0.000 2.843 138 T HA 0.304 4.654 4.350 -0.001 0.000 0.302 138 T C 0.850 175.483 174.700 -0.112 0.000 1.232 138 T CA -0.669 61.368 62.100 -0.106 0.000 1.009 138 T CB 0.778 69.620 68.868 -0.043 0.000 1.254 138 T HN 0.009 nan 8.240 nan 0.000 0.504 139 V N 0.865 120.692 119.914 -0.144 0.000 2.427 139 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 139 V C 2.083 178.168 176.094 -0.015 0.000 1.051 139 V CA 1.910 64.132 62.300 -0.130 0.000 1.048 139 V CB -1.261 30.476 31.823 -0.143 0.000 0.666 139 V HN 0.886 nan 8.190 nan 0.000 0.456 140 Y N 1.453 121.690 120.300 -0.105 0.000 2.128 140 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 140 Y C 2.688 178.540 175.900 -0.080 0.000 1.154 140 Y CA 1.979 60.038 58.100 -0.070 0.000 1.149 140 Y CB -0.198 38.218 38.460 -0.074 0.000 0.976 140 Y HN 0.093 nan 8.280 nan 0.000 0.505 141 R N -0.855 119.611 120.500 -0.057 0.000 2.075 141 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 141 R C 2.254 178.375 176.300 -0.297 0.000 1.126 141 R CA 1.435 57.391 56.100 -0.240 0.000 0.963 141 R CB -0.536 29.700 30.300 -0.105 0.000 0.858 141 R HN 0.256 nan 8.270 nan 0.000 0.435 142 V N 0.775 120.638 119.914 -0.086 0.000 2.307 142 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 142 V C 2.345 178.519 176.094 0.134 0.000 1.045 142 V CA 2.008 64.357 62.300 0.082 0.000 1.024 142 V CB -0.640 31.237 31.823 0.089 0.000 0.651 142 V HN 0.424 nan 8.190 nan 0.000 0.449 143 A N -0.163 122.667 122.820 0.017 0.000 1.933 143 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 143 A C 2.391 179.973 177.584 -0.004 0.000 1.175 143 A CA 2.092 54.145 52.037 0.027 0.000 0.628 143 A CB -0.580 18.410 19.000 -0.017 0.000 0.814 143 A HN 0.496 nan 8.150 nan 0.000 0.444 144 R N -1.445 118.940 120.500 -0.192 0.000 2.092 144 R HA -0.164 4.176 4.340 -0.001 0.000 0.231 144 R C 2.083 178.327 176.300 -0.093 0.000 1.119 144 R CA 1.480 57.434 56.100 -0.242 0.000 0.970 144 R CB -0.383 29.622 30.300 -0.493 0.000 0.864 144 R HN 0.629 nan 8.270 nan 0.000 0.440 145 H N -0.734 118.317 119.070 -0.031 0.000 2.352 145 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 145 H C 1.773 177.045 175.328 -0.094 0.000 1.097 145 H CA 1.754 57.758 56.048 -0.074 0.000 1.311 145 H CB -0.465 29.227 29.762 -0.117 0.000 1.377 145 H HN 0.305 nan 8.280 nan 0.000 0.504 146 Y N 0.223 120.570 120.300 0.079 0.000 2.263 146 Y HA -0.159 4.390 4.550 -0.001 0.000 0.292 146 Y C 3.050 178.962 175.900 0.019 0.000 1.130 146 Y CA 1.202 59.326 58.100 0.040 0.000 1.179 146 Y CB -0.419 38.059 38.460 0.031 0.000 0.998 146 Y HN 0.078 nan 8.280 nan 0.000 0.532 147 S N 0.773 116.566 115.700 0.155 0.000 2.359 147 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 147 S C 1.223 175.850 174.600 0.045 0.000 1.038 147 S CA 1.083 59.327 58.200 0.073 0.000 1.051 147 S CB -0.332 62.882 63.200 0.022 0.000 0.944 147 S HN 0.472 nan 8.310 nan 0.000 0.433 148 R N 0.544 121.061 120.500 0.028 0.000 3.235 148 R HA 0.605 4.944 4.340 -0.001 0.000 0.232 148 R C -0.091 176.217 176.300 0.014 0.000 1.475 148 R CA 0.483 56.593 56.100 0.018 0.000 1.405 148 R CB 0.085 30.392 30.300 0.012 0.000 1.266 148 R HN 0.264 nan 8.270 nan 0.000 0.650 149 A N 1.805 124.633 122.820 0.013 0.000 2.396 149 A HA 0.048 4.367 4.320 -0.001 0.000 0.219 149 A C -0.136 177.458 177.584 0.017 0.000 2.865 149 A CA -0.620 51.414 52.037 -0.005 0.000 1.566 149 A CB 0.051 19.023 19.000 -0.046 0.000 0.258 149 A HN 0.344 nan 8.150 nan 0.000 0.553 150 K N 0.274 120.694 120.400 0.033 0.000 3.156 150 K HA -0.209 4.110 4.320 -0.001 0.000 0.266 150 K C -0.237 176.401 176.600 0.063 0.000 0.966 150 K CA 1.628 57.940 56.287 0.042 0.000 0.719 150 K CB -2.006 30.511 32.500 0.027 0.000 1.333 150 K HN 0.894 nan 8.250 nan 0.000 0.468 151 Q N -0.794 119.068 119.800 0.104 0.000 2.451 151 Q HA 0.526 4.866 4.340 -0.001 0.000 0.281 151 Q C 0.012 176.136 176.000 0.205 0.000 1.099 151 Q CA -0.851 55.047 55.803 0.159 0.000 0.806 151 Q CB 2.119 30.978 28.738 0.203 0.000 1.419 151 Q HN 0.317 nan 8.270 nan 0.000 0.427 152 T N -1.762 112.890 114.554 0.164 0.000 2.932 152 T HA 0.588 4.937 4.350 -0.001 0.000 0.289 152 T C -0.510 174.150 174.700 -0.067 0.000 1.039 152 T CA -0.900 61.239 62.100 0.064 0.000 1.024 152 T CB 0.985 69.869 68.868 0.027 0.000 1.090 152 T HN 0.411 nan 8.240 nan 0.000 0.496 153 L N 2.520 123.548 121.223 -0.326 0.000 2.453 153 L HA 0.387 4.726 4.340 -0.001 0.000 0.272 153 L C -2.372 174.376 176.870 -0.202 0.000 1.182 153 L CA -1.380 53.087 54.840 -0.622 0.000 0.858 153 L CB -0.271 41.491 42.059 -0.495 0.000 1.120 153 L HN 0.497 nan 8.230 nan 0.000 0.474 154 P HA -0.001 nan 4.420 nan 0.000 0.265 154 P C 0.727 178.018 177.300 -0.015 0.000 1.193 154 P CA -0.227 62.886 63.100 0.022 0.000 0.765 154 P CB 0.579 32.347 31.700 0.113 0.000 0.823 155 V N 3.227 123.120 119.914 -0.035 0.000 2.828 155 V HA -0.215 3.905 4.120 -0.001 0.000 0.260 155 V C 1.989 178.016 176.094 -0.112 0.000 1.101 155 V CA 1.327 63.609 62.300 -0.030 0.000 1.123 155 V CB -1.070 30.755 31.823 0.004 0.000 0.704 155 V HN 0.586 nan 8.190 nan 0.000 0.493 156 I N -0.565 119.880 120.570 -0.209 0.000 2.394 156 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 156 I C 2.107 177.974 176.117 -0.416 0.000 1.136 156 I CA 1.683 62.783 61.300 -0.334 0.000 1.425 156 I CB -0.348 37.394 38.000 -0.430 0.000 1.079 156 I HN 0.290 nan 8.210 nan 0.000 0.425 157 Y N -0.478 119.643 120.300 -0.297 0.000 2.286 157 Y HA -0.057 4.492 4.550 -0.001 0.000 0.293 157 Y C 2.542 178.089 175.900 -0.588 0.000 1.124 157 Y CA 1.374 59.116 58.100 -0.597 0.000 1.178 157 Y CB -0.966 37.135 38.460 -0.599 0.000 1.010 157 Y HN -0.036 nan 8.280 nan 0.000 0.536 158 V N 0.266 120.122 119.914 -0.096 0.000 2.332 158 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 158 V C 2.142 178.349 176.094 0.187 0.000 1.055 158 V CA 1.953 64.296 62.300 0.072 0.000 1.038 158 V CB -0.557 31.357 31.823 0.152 0.000 0.651 158 V HN 0.346 nan 8.190 nan 0.000 0.450 159 K N -0.235 120.206 120.400 0.068 0.000 2.002 159 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 159 K C 2.166 178.892 176.600 0.210 0.000 1.048 159 K CA 1.415 57.772 56.287 0.116 0.000 0.930 159 K CB -0.353 32.016 32.500 -0.218 0.000 0.714 159 K HN 0.317 nan 8.250 nan 0.000 0.438 160 L N 0.025 121.236 121.223 -0.020 0.000 2.017 160 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 160 L C 2.452 179.440 176.870 0.198 0.000 1.073 160 L CA 1.238 56.079 54.840 0.002 0.000 0.745 160 L CB -0.441 41.554 42.059 -0.108 0.000 0.894 160 L HN 0.204 nan 8.230 nan 0.000 0.432 161 Y N -1.372 119.005 120.300 0.129 0.000 2.163 161 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 161 Y C 2.585 178.514 175.900 0.047 0.000 1.136 161 Y CA 0.656 58.800 58.100 0.074 0.000 1.147 161 Y CB -0.732 37.763 38.460 0.058 0.000 0.987 161 Y HN 0.114 nan 8.280 nan 0.000 0.509 162 M N -1.384 118.397 119.600 0.302 0.000 2.175 162 M HA -0.217 4.262 4.480 -0.001 0.000 0.264 162 M C 2.158 178.526 176.300 0.114 0.000 1.063 162 M CA 1.243 56.664 55.300 0.201 0.000 1.119 162 M CB -1.652 31.259 32.600 0.519 0.000 1.377 162 M HN 0.361 nan 8.290 nan 0.000 0.415 163 Y N 1.604 121.861 120.300 -0.071 0.000 2.097 163 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 163 Y C 2.395 178.203 175.900 -0.152 0.000 1.152 163 Y CA 2.054 59.887 58.100 -0.445 0.000 1.136 163 Y CB -0.324 37.795 38.460 -0.568 0.000 0.975 163 Y HN 0.333 nan 8.280 nan 0.000 0.498 164 Q N -0.642 119.188 119.800 0.050 0.000 2.170 164 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 164 Q C 2.137 178.070 176.000 -0.113 0.000 0.976 164 Q CA 1.420 57.212 55.803 -0.019 0.000 0.858 164 Q CB -0.288 28.490 28.738 0.067 0.000 0.907 164 Q HN 0.499 nan 8.270 nan 0.000 0.433 165 L N -0.286 120.840 121.223 -0.162 0.000 2.056 165 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 165 L C 1.726 178.435 176.870 -0.269 0.000 1.078 165 L CA 1.707 56.391 54.840 -0.262 0.000 0.749 165 L CB -0.503 41.330 42.059 -0.376 0.000 0.901 165 L HN 0.047 nan 8.230 nan 0.000 0.433 166 F N 0.121 119.977 119.950 -0.156 0.000 2.216 166 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 166 F C 2.672 178.346 175.800 -0.210 0.000 1.085 166 F CA 1.179 59.077 58.000 -0.170 0.000 1.326 166 F CB -0.658 38.245 39.000 -0.161 0.000 1.027 166 F HN 0.067 nan 8.300 nan 0.000 0.497 167 R N -0.042 120.386 120.500 -0.120 0.000 2.075 167 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 167 R C 2.533 178.729 176.300 -0.174 0.000 1.126 167 R CA 1.632 57.660 56.100 -0.121 0.000 0.963 167 R CB -0.630 29.562 30.300 -0.179 0.000 0.858 167 R HN 0.374 nan 8.270 nan 0.000 0.435 168 S N 0.693 116.259 115.700 -0.223 0.000 2.402 168 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 168 S C 2.048 176.563 174.600 -0.142 0.000 1.021 168 S CA 0.832 58.853 58.200 -0.298 0.000 0.974 168 S CB -0.335 62.765 63.200 -0.168 0.000 0.800 168 S HN 0.223 nan 8.310 nan 0.000 0.484 169 L N 1.127 122.258 121.223 -0.153 0.000 2.072 169 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 169 L C 3.239 179.915 176.870 -0.323 0.000 1.079 169 L CA 1.025 55.682 54.840 -0.305 0.000 0.752 169 L CB -0.883 41.002 42.059 -0.290 0.000 0.906 169 L HN 0.465 nan 8.230 nan 0.000 0.436 170 A N -0.508 122.259 122.820 -0.088 0.000 1.908 170 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 170 A C 2.185 179.824 177.584 0.092 0.000 1.181 170 A CA 1.736 53.792 52.037 0.031 0.000 0.627 170 A CB -0.884 18.178 19.000 0.103 0.000 0.818 170 A HN 0.495 nan 8.150 nan 0.000 0.445 171 Y N 1.152 121.421 120.300 -0.052 0.000 2.133 171 Y HA -0.173 4.376 4.550 -0.001 0.000 0.287 171 Y C 2.155 178.171 175.900 0.194 0.000 1.134 171 Y CA 2.041 60.157 58.100 0.027 0.000 1.133 171 Y CB -0.237 38.133 38.460 -0.150 0.000 0.987 171 Y HN 0.409 nan 8.280 nan 0.000 0.502 172 I N -2.377 118.319 120.570 0.211 0.000 2.394 172 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 172 I C 1.858 178.172 176.117 0.327 0.000 1.136 172 I CA 1.796 63.256 61.300 0.267 0.000 1.425 172 I CB -0.949 37.262 38.000 0.351 0.000 1.079 172 I HN 0.249 nan 8.210 nan 0.000 0.425 173 H N 1.433 120.583 119.070 0.134 0.000 2.491 173 H HA -0.088 4.468 4.556 -0.001 0.000 0.290 173 H C 2.604 177.949 175.328 0.029 0.000 1.050 173 H CA 1.042 57.148 56.048 0.096 0.000 1.309 173 H CB 0.135 29.953 29.762 0.093 0.000 1.392 173 H HN 0.576 nan 8.280 nan 0.000 0.554 174 S N 0.554 116.291 115.700 0.063 0.000 2.447 174 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 174 S C 1.306 175.736 174.600 -0.284 0.000 1.006 174 S CA 0.843 58.947 58.200 -0.159 0.000 0.957 174 S CB -0.449 62.562 63.200 -0.315 0.000 0.773 174 S HN 0.274 nan 8.310 nan 0.000 0.507 175 F N 1.722 121.626 119.950 -0.078 0.000 2.693 175 F HA 0.449 4.975 4.527 -0.001 0.000 0.303 175 F C 1.904 177.691 175.800 -0.023 0.000 1.097 175 F CA -0.021 57.935 58.000 -0.073 0.000 1.330 175 F CB 0.011 38.942 39.000 -0.116 0.000 1.067 175 F HN 0.366 nan 8.300 nan 0.000 0.565 176 G N 1.152 110.037 108.800 0.141 0.000 2.162 176 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 176 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 176 G C 0.238 175.199 174.900 0.102 0.000 0.976 176 G CA -0.112 45.040 45.100 0.087 0.000 0.655 176 G HN 0.328 nan 8.290 nan 0.000 0.533 177 I N 0.577 121.254 120.570 0.179 0.000 2.395 177 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 177 I C 0.784 177.047 176.117 0.243 0.000 1.023 177 I CA -0.685 60.723 61.300 0.180 0.000 1.350 177 I CB 1.399 39.514 38.000 0.193 0.000 1.409 177 I HN 0.211 nan 8.210 nan 0.000 0.507 178 C N 6.661 126.061 119.300 0.167 0.000 2.322 178 C HA 0.278 4.737 4.460 -0.001 0.000 0.324 178 C C 1.742 176.834 174.990 0.171 0.000 1.284 178 C CA -0.434 58.696 59.018 0.188 0.000 1.606 178 C CB 0.392 28.195 27.740 0.106 0.000 2.251 178 C HN 0.885 nan 8.230 nan 0.000 0.502 179 H N 3.826 122.958 119.070 0.102 0.000 2.357 179 H HA -0.012 4.543 4.556 -0.001 0.000 0.301 179 H C 1.322 176.595 175.328 -0.092 0.000 1.082 179 H CA 2.209 58.202 56.048 -0.092 0.000 1.342 179 H CB 0.107 29.750 29.762 -0.198 0.000 1.389 179 H HN 0.889 nan 8.280 nan 0.000 0.511 180 R N -0.244 120.322 120.500 0.109 0.000 3.989 180 R HA -0.192 4.147 4.340 -0.001 0.000 0.377 180 R C -0.614 175.721 176.300 0.058 0.000 1.158 180 R CA 1.087 57.214 56.100 0.045 0.000 1.035 180 R CB -1.729 28.561 30.300 -0.016 0.000 1.557 180 R HN 0.349 nan 8.270 nan 0.000 0.551 181 D N 0.090 120.634 120.400 0.241 0.000 3.256 181 D HA 0.176 4.815 4.640 -0.001 0.000 0.332 181 D C -0.566 175.788 176.300 0.090 0.000 1.327 181 D CA -0.304 53.783 54.000 0.145 0.000 0.735 181 D CB 0.347 41.170 40.800 0.038 0.000 1.280 181 D HN 0.031 nan 8.370 nan 0.000 0.572 182 I N 2.556 123.115 120.570 -0.018 0.000 2.452 182 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 182 I C 0.592 176.541 176.117 -0.281 0.000 1.079 182 I CA 0.284 61.442 61.300 -0.237 0.000 1.387 182 I CB 0.084 37.981 38.000 -0.171 0.000 1.404 182 I HN 0.252 nan 8.210 nan 0.000 0.522 183 K N 6.045 126.200 120.400 -0.409 0.000 2.597 183 K HA 0.449 4.768 4.320 -0.001 0.000 0.282 183 K C -2.942 173.386 176.600 -0.453 0.000 0.975 183 K CA -1.314 54.555 56.287 -0.697 0.000 0.867 183 K CB 1.310 33.434 32.500 -0.627 0.000 1.465 183 K HN -0.092 nan 8.250 nan 0.000 0.417 184 P HA -0.222 nan 4.420 nan 0.000 0.217 184 P C 0.725 177.957 177.300 -0.113 0.000 1.151 184 P CA 1.497 64.508 63.100 -0.148 0.000 0.849 184 P CB 0.144 31.875 31.700 0.052 0.000 0.787 185 Q N -1.683 118.008 119.800 -0.181 0.000 2.436 185 Q HA -0.029 4.310 4.340 -0.001 0.000 0.209 185 Q C 0.813 176.713 176.000 -0.167 0.000 0.965 185 Q CA 0.593 56.278 55.803 -0.197 0.000 0.910 185 Q CB -0.344 28.200 28.738 -0.324 0.000 0.980 185 Q HN 0.307 nan 8.270 nan 0.000 0.491 186 N N -0.054 118.534 118.700 -0.186 0.000 2.214 186 N HA 0.144 4.884 4.740 -0.001 0.000 0.214 186 N C -0.729 174.668 175.510 -0.189 0.000 1.132 186 N CA 0.229 53.175 53.050 -0.173 0.000 0.856 186 N CB 0.766 39.142 38.487 -0.185 0.000 1.020 186 N HN 0.145 nan 8.380 nan 0.000 0.509 187 L N 1.790 122.901 121.223 -0.187 0.000 2.335 187 L HA 0.432 4.772 4.340 -0.001 0.000 0.268 187 L C -0.187 176.571 176.870 -0.187 0.000 1.037 187 L CA -0.404 54.319 54.840 -0.195 0.000 0.895 187 L CB 0.882 42.812 42.059 -0.214 0.000 1.266 187 L HN -0.212 nan 8.230 nan 0.000 0.439 188 L N 3.936 125.061 121.223 -0.164 0.000 2.395 188 L HA 0.521 4.860 4.340 -0.001 0.000 0.269 188 L C -0.213 176.541 176.870 -0.193 0.000 1.133 188 L CA -0.351 54.388 54.840 -0.168 0.000 0.812 188 L CB 0.998 42.966 42.059 -0.151 0.000 1.125 188 L HN 0.455 nan 8.230 nan 0.000 0.452 189 L N 1.611 122.715 121.223 -0.198 0.000 2.388 189 L HA 0.457 4.796 4.340 -0.001 0.000 0.264 189 L C -0.853 175.943 176.870 -0.124 0.000 0.998 189 L CA -0.660 54.062 54.840 -0.197 0.000 0.817 189 L CB 2.503 44.388 42.059 -0.291 0.000 1.338 189 L HN 0.516 nan 8.230 nan 0.000 0.414 190 D N 2.581 122.939 120.400 -0.070 0.000 2.392 190 D HA 0.294 4.933 4.640 -0.001 0.000 0.228 190 D C -2.022 174.286 176.300 0.013 0.000 1.074 190 D CA -1.956 52.026 54.000 -0.031 0.000 0.838 190 D CB 2.398 43.190 40.800 -0.014 0.000 1.067 190 D HN 0.126 nan 8.370 nan 0.000 0.511 191 P HA -0.135 nan 4.420 nan 0.000 0.215 191 P C 0.704 178.050 177.300 0.075 0.000 1.157 191 P CA 1.063 64.190 63.100 0.045 0.000 0.874 191 P CB 0.427 32.145 31.700 0.030 0.000 0.790 192 D N -1.333 119.103 120.400 0.060 0.000 2.097 192 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 192 D C 1.929 178.274 176.300 0.074 0.000 0.984 192 D CA 2.133 56.172 54.000 0.065 0.000 0.826 192 D CB -1.025 39.803 40.800 0.046 0.000 0.973 192 D HN 0.307 nan 8.370 nan 0.000 0.460 193 T N -2.352 112.240 114.554 0.064 0.000 3.067 193 T HA 0.391 4.740 4.350 -0.001 0.000 0.257 193 T C 1.322 176.075 174.700 0.088 0.000 1.105 193 T CA 0.869 63.004 62.100 0.057 0.000 1.104 193 T CB 0.237 69.123 68.868 0.031 0.000 0.925 193 T HN 0.215 nan 8.240 nan 0.000 0.498 194 A N -0.039 122.864 122.820 0.139 0.000 2.905 194 A HA -0.083 4.237 4.320 -0.001 0.000 0.260 194 A C 0.381 178.082 177.584 0.194 0.000 1.398 194 A CA 0.616 52.802 52.037 0.248 0.000 0.840 194 A CB -2.635 16.530 19.000 0.274 0.000 1.059 194 A HN 0.612 nan 8.150 nan 0.000 0.647 195 V N 0.262 120.228 119.914 0.088 0.000 2.583 195 V HA 0.553 4.672 4.120 -0.001 0.000 0.287 195 V C 0.551 176.645 176.094 0.001 0.000 1.051 195 V CA 0.477 62.800 62.300 0.038 0.000 1.010 195 V CB 1.593 33.414 31.823 -0.003 0.000 0.988 195 V HN 0.682 nan 8.190 nan 0.000 0.478 196 L N 5.751 126.970 121.223 -0.006 0.000 2.346 196 L HA 0.664 5.003 4.340 -0.001 0.000 0.274 196 L C -0.543 176.289 176.870 -0.062 0.000 1.007 196 L CA -0.496 54.297 54.840 -0.078 0.000 0.818 196 L CB 1.521 43.529 42.059 -0.085 0.000 1.284 196 L HN 0.569 nan 8.230 nan 0.000 0.424 197 K N 4.957 125.307 120.400 -0.084 0.000 2.507 197 K HA 0.373 4.692 4.320 -0.001 0.000 0.251 197 K C -1.358 175.208 176.600 -0.057 0.000 0.943 197 K CA -0.808 55.449 56.287 -0.050 0.000 0.794 197 K CB 2.430 34.906 32.500 -0.040 0.000 1.188 197 K HN 0.428 nan 8.250 nan 0.000 0.428 198 L N 3.875 125.080 121.223 -0.030 0.000 2.426 198 L HA 0.307 4.646 4.340 -0.001 0.000 0.271 198 L C -0.294 176.627 176.870 0.085 0.000 1.169 198 L CA 0.270 55.081 54.840 -0.048 0.000 0.836 198 L CB 0.387 42.404 42.059 -0.069 0.000 1.112 198 L HN 0.920 nan 8.230 nan 0.000 0.465 199 C N 1.958 121.278 119.300 0.032 0.000 3.259 199 C HA 0.715 5.175 4.460 -0.001 0.000 0.328 199 C C -0.401 174.653 174.990 0.106 0.000 1.425 199 C CA -0.651 58.452 59.018 0.143 0.000 1.465 199 C CB 1.308 29.078 27.740 0.049 0.000 1.890 199 C HN 0.994 nan 8.230 nan 0.000 0.450 200 D N -0.271 120.211 120.400 0.138 0.000 4.044 200 D HA -0.158 4.481 4.640 -0.001 0.000 0.242 200 D C -0.660 175.548 176.300 -0.154 0.000 1.076 200 D CA 0.440 54.450 54.000 0.017 0.000 1.171 200 D CB -1.024 39.744 40.800 -0.053 0.000 0.866 200 D HN 0.609 nan 8.370 nan 0.000 0.413 201 F N 0.655 120.509 119.950 -0.159 0.000 2.660 201 F HA 0.361 4.887 4.527 -0.001 0.000 0.297 201 F C 2.243 177.870 175.800 -0.287 0.000 1.132 201 F CA 0.242 58.085 58.000 -0.261 0.000 1.372 201 F CB 0.571 39.475 39.000 -0.160 0.000 1.003 201 F HN 0.377 nan 8.300 nan 0.000 0.524 202 G N -0.863 107.796 108.800 -0.236 0.000 2.559 202 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.216 202 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.216 202 G C 1.503 176.208 174.900 -0.326 0.000 1.126 202 G CA 0.868 45.755 45.100 -0.354 0.000 0.778 202 G HN 0.337 nan 8.290 nan 0.000 0.543 203 S N -0.381 115.139 115.700 -0.300 0.000 2.559 203 S HA 0.546 5.016 4.470 -0.001 0.000 0.226 203 S C 1.149 175.637 174.600 -0.187 0.000 1.000 203 S CA -0.010 58.066 58.200 -0.206 0.000 0.948 203 S CB 0.658 63.751 63.200 -0.180 0.000 0.870 203 S HN 0.584 nan 8.310 nan 0.000 0.497 204 A N 2.277 124.957 122.820 -0.232 0.000 2.445 204 A HA 0.568 4.887 4.320 -0.001 0.000 0.242 204 A C 0.235 177.802 177.584 -0.029 0.000 1.075 204 A CA 0.228 52.188 52.037 -0.128 0.000 0.777 204 A CB 0.283 19.279 19.000 -0.007 0.000 1.013 204 A HN 0.319 nan 8.150 nan 0.000 0.493 205 K N 0.907 121.315 120.400 0.013 0.000 2.572 205 K HA 0.240 4.559 4.320 -0.001 0.000 0.263 205 K C -1.060 175.558 176.600 0.030 0.000 0.932 205 K CA -0.475 55.820 56.287 0.013 0.000 0.838 205 K CB 1.321 33.817 32.500 -0.005 0.000 1.366 205 K HN 0.863 nan 8.250 nan 0.000 0.425 206 Q N 4.665 124.477 119.800 0.019 0.000 2.293 206 Q HA 0.221 4.560 4.340 -0.001 0.000 0.263 206 Q C -1.063 174.935 176.000 -0.003 0.000 1.002 206 Q CA -0.287 55.530 55.803 0.024 0.000 0.910 206 Q CB 0.575 29.327 28.738 0.024 0.000 1.185 206 Q HN 0.473 nan 8.270 nan 0.000 0.401 207 L N 5.007 126.223 121.223 -0.011 0.000 2.260 207 L HA 0.378 4.718 4.340 -0.001 0.000 0.289 207 L C -0.755 176.086 176.870 -0.049 0.000 1.057 207 L CA -0.876 53.932 54.840 -0.052 0.000 0.811 207 L CB 1.247 43.264 42.059 -0.069 0.000 1.184 207 L HN 0.451 nan 8.230 nan 0.000 0.429 208 V N 4.151 124.030 119.914 -0.058 0.000 2.370 208 V HA 0.317 4.437 4.120 -0.001 0.000 0.283 208 V C 0.531 176.589 176.094 -0.059 0.000 1.023 208 V CA -0.768 61.505 62.300 -0.045 0.000 0.857 208 V CB 1.420 33.223 31.823 -0.033 0.000 0.985 208 V HN 0.749 nan 8.190 nan 0.000 0.443 209 R N 3.182 123.652 120.500 -0.049 0.000 2.678 209 R HA 0.233 4.572 4.340 -0.001 0.000 0.264 209 R C 1.354 177.626 176.300 -0.048 0.000 0.995 209 R CA 1.413 57.483 56.100 -0.051 0.000 1.098 209 R CB 0.057 30.336 30.300 -0.034 0.000 0.949 209 R HN 1.176 nan 8.270 nan 0.000 0.422 210 G N 2.124 110.892 108.800 -0.053 0.000 2.267 210 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.257 210 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.257 210 G C -0.220 174.648 174.900 -0.053 0.000 0.998 210 G CA 0.559 45.632 45.100 -0.045 0.000 0.620 210 G HN 0.660 nan 8.290 nan 0.000 0.529 211 E N 1.288 121.447 120.200 -0.068 0.000 2.231 211 E HA 0.485 4.834 4.350 -0.001 0.000 0.277 211 E C -2.535 173.999 176.600 -0.109 0.000 0.999 211 E CA -1.796 54.559 56.400 -0.074 0.000 0.827 211 E CB 1.458 31.117 29.700 -0.068 0.000 1.101 211 E HN 0.195 nan 8.360 nan 0.000 0.393 212 P HA 0.264 nan 4.420 nan 0.000 0.286 212 P C -1.067 176.147 177.300 -0.142 0.000 1.261 212 P CA -0.630 62.400 63.100 -0.116 0.000 0.821 212 P CB 0.860 32.521 31.700 -0.065 0.000 1.013 213 N N 0.052 118.633 118.700 -0.199 0.000 2.229 213 N HA 0.292 5.031 4.740 -0.001 0.000 0.298 213 N C -0.793 174.680 175.510 -0.061 0.000 1.114 213 N CA -0.635 52.311 53.050 -0.172 0.000 0.776 213 N CB 2.164 40.456 38.487 -0.324 0.000 1.501 213 N HN 0.183 nan 8.380 nan 0.000 0.474 214 V N -0.078 119.778 119.914 -0.097 0.000 2.788 214 V HA 0.102 4.221 4.120 -0.001 0.000 0.307 214 V C 1.312 177.322 176.094 -0.141 0.000 1.069 214 V CA 0.141 62.289 62.300 -0.253 0.000 1.173 214 V CB 0.686 32.058 31.823 -0.752 0.000 0.925 214 V HN 0.853 nan 8.190 nan 0.000 0.492 215 S N 2.176 117.803 115.700 -0.122 0.000 2.556 215 S HA 0.094 4.564 4.470 -0.001 0.000 0.216 215 S C 0.884 175.439 174.600 -0.074 0.000 0.970 215 S CA 0.323 58.506 58.200 -0.028 0.000 0.912 215 S CB -0.561 62.682 63.200 0.073 0.000 0.790 215 S HN 1.182 nan 8.310 nan 0.000 0.504 216 Y N 1.491 121.805 120.300 0.023 0.000 2.583 216 Y HA 0.632 5.181 4.550 -0.002 0.000 0.294 216 Y C 0.032 175.931 175.900 -0.002 0.000 1.170 216 Y CA -2.365 55.736 58.100 0.002 0.000 1.265 216 Y CB -1.320 37.146 38.460 0.011 0.000 1.119 216 Y HN 0.254 nan 8.280 nan 0.000 0.522 217 I N -2.169 118.356 120.570 -0.075 0.000 2.934 217 I HA 0.634 4.804 4.170 -0.001 0.000 0.315 217 I C 0.476 176.578 176.117 -0.023 0.000 0.997 217 I CA -1.746 59.537 61.300 -0.029 0.000 1.184 217 I CB 0.660 38.605 38.000 -0.092 0.000 1.400 217 I HN 0.180 nan 8.210 nan 0.000 0.549 218 C N 1.302 120.606 119.300 0.005 0.000 0.168 218 C HA -0.065 4.395 4.460 -0.001 0.000 0.017 218 C C 0.407 175.438 174.990 0.068 0.000 0.171 218 C CA -0.008 59.031 59.018 0.035 0.000 0.499 218 C CB -1.898 25.849 27.740 0.011 0.000 3.212 218 C HN 1.095 nan 8.230 nan 0.000 1.118 219 S N 4.109 119.877 115.700 0.113 0.000 2.616 219 S HA 0.621 5.090 4.470 -0.001 0.000 0.277 219 S C 0.005 174.697 174.600 0.154 0.000 1.234 219 S CA -0.506 57.766 58.200 0.119 0.000 1.028 219 S CB 1.036 64.307 63.200 0.117 0.000 0.988 219 S HN 0.886 nan 8.310 nan 0.000 0.522 220 R N 1.254 121.767 120.500 0.022 0.000 2.537 220 R HA 0.032 4.372 4.340 -0.001 0.000 0.281 220 R C -0.285 175.969 176.300 -0.077 0.000 0.988 220 R CA 0.425 56.491 56.100 -0.056 0.000 1.077 220 R CB -0.590 29.576 30.300 -0.222 0.000 0.932 220 R HN 0.989 nan 8.270 nan 0.000 0.409 221 Y N -0.851 119.377 120.300 -0.121 0.000 3.727 221 Y HA -0.346 4.203 4.550 -0.002 0.000 0.378 221 Y C 0.284 175.883 175.900 -0.502 0.000 1.331 221 Y CA 0.755 58.623 58.100 -0.386 0.000 1.791 221 Y CB -1.342 36.655 38.460 -0.771 0.000 0.843 221 Y HN 0.637 nan 8.280 nan 0.000 0.410 222 Y N 0.838 121.344 120.300 0.343 0.000 2.531 222 Y HA 0.298 4.848 4.550 -0.001 0.000 0.249 222 Y C 0.830 176.935 175.900 0.342 0.000 1.168 222 Y CA -0.496 57.803 58.100 0.332 0.000 1.226 222 Y CB 0.341 38.924 38.460 0.206 0.000 1.177 222 Y HN -0.149 nan 8.280 nan 0.000 0.527 223 R N 1.369 122.041 120.500 0.287 0.000 2.340 223 R HA 0.553 4.892 4.340 -0.001 0.000 0.300 223 R C 0.306 176.512 176.300 -0.157 0.000 1.069 223 R CA -0.260 55.892 56.100 0.087 0.000 0.984 223 R CB 0.875 31.169 30.300 -0.010 0.000 1.003 223 R HN 0.157 nan 8.270 nan 0.000 0.459 224 A N 4.985 127.562 122.820 -0.404 0.000 2.425 224 A HA 0.197 4.516 4.320 -0.001 0.000 0.242 224 A C -1.452 175.649 177.584 -0.805 0.000 1.077 224 A CA -1.234 50.138 52.037 -1.108 0.000 0.781 224 A CB 0.065 18.736 19.000 -0.548 0.000 1.020 224 A HN 0.475 nan 8.150 nan 0.000 0.494 225 P HA -0.222 nan 4.420 nan 0.000 0.215 225 P C 1.330 178.472 177.300 -0.263 0.000 1.153 225 P CA 1.699 64.462 63.100 -0.562 0.000 0.853 225 P CB 0.013 31.515 31.700 -0.330 0.000 0.788 226 E N 0.323 120.459 120.200 -0.108 0.000 2.160 226 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 226 E C 1.919 178.523 176.600 0.006 0.000 0.991 226 E CA 1.263 57.706 56.400 0.072 0.000 0.810 226 E CB -1.325 28.417 29.700 0.070 0.000 0.742 226 E HN 0.296 nan 8.360 nan 0.000 0.466 227 L N 0.404 121.537 121.223 -0.151 0.000 2.131 227 L HA -0.018 4.321 4.340 -0.001 0.000 0.206 227 L C 2.774 179.570 176.870 -0.124 0.000 1.087 227 L CA 0.672 55.416 54.840 -0.159 0.000 0.767 227 L CB -0.337 41.570 42.059 -0.253 0.000 0.917 227 L HN 0.040 nan 8.230 nan 0.000 0.441 228 I N -0.823 119.612 120.570 -0.225 0.000 2.286 228 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 228 I C 1.893 177.881 176.117 -0.216 0.000 1.115 228 I CA 1.338 62.479 61.300 -0.265 0.000 1.392 228 I CB -0.224 37.515 38.000 -0.435 0.000 1.065 228 I HN 0.117 nan 8.210 nan 0.000 0.418 229 F N 1.063 120.980 119.950 -0.055 0.000 2.802 229 F HA 0.164 4.689 4.527 -0.003 0.000 0.300 229 F C 1.886 177.680 175.800 -0.011 0.000 1.168 229 F CA 0.609 58.590 58.000 -0.032 0.000 1.433 229 F CB -0.731 38.246 39.000 -0.038 0.000 1.115 229 F HN 0.214 nan 8.300 nan 0.000 0.582 230 G N 0.029 108.911 108.800 0.137 0.000 2.136 230 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.242 230 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.242 230 G C 0.486 175.457 174.900 0.119 0.000 0.989 230 G CA -0.116 45.050 45.100 0.111 0.000 0.682 230 G HN 0.650 nan 8.290 nan 0.000 0.522 231 A N -0.129 122.775 122.820 0.140 0.000 2.483 231 A HA 0.647 4.966 4.320 -0.001 0.000 0.238 231 A C 1.485 179.196 177.584 0.211 0.000 1.070 231 A CA 1.580 53.708 52.037 0.152 0.000 0.770 231 A CB 0.302 19.403 19.000 0.169 0.000 1.008 231 A HN 1.576 nan 8.150 nan 0.000 0.497 232 T N -2.184 112.440 114.554 0.117 0.000 3.043 232 T HA 0.171 4.520 4.350 -0.001 0.000 0.272 232 T C 0.054 174.659 174.700 -0.158 0.000 0.990 232 T CA 0.499 62.621 62.100 0.036 0.000 0.897 232 T CB 0.029 68.901 68.868 0.006 0.000 1.111 232 T HN 0.687 nan 8.240 nan 0.000 0.529 233 D N 0.943 121.281 120.400 -0.102 0.000 2.593 233 D HA 0.107 4.746 4.640 -0.001 0.000 0.241 233 D C 0.247 176.461 176.300 -0.142 0.000 1.257 233 D CA -0.846 53.056 54.000 -0.163 0.000 0.828 233 D CB -0.953 39.807 40.800 -0.067 0.000 1.049 233 D HN 0.595 nan 8.370 nan 0.000 0.490 234 Y N 0.483 120.775 120.300 -0.013 0.000 2.330 234 Y HA 0.481 5.030 4.550 -0.002 0.000 0.341 234 Y C 0.948 176.840 175.900 -0.014 0.000 1.278 234 Y CA -0.840 57.255 58.100 -0.007 0.000 1.453 234 Y CB 0.091 38.545 38.460 -0.009 0.000 1.342 234 Y HN -0.039 nan 8.280 nan 0.000 0.590 235 T N -2.661 112.015 114.554 0.203 0.000 2.844 235 T HA 0.312 4.661 4.350 -0.001 0.000 0.274 235 T C 0.781 175.562 174.700 0.136 0.000 0.991 235 T CA -0.426 61.732 62.100 0.097 0.000 0.983 235 T CB 0.957 69.851 68.868 0.043 0.000 1.310 235 T HN 0.626 nan 8.240 nan 0.000 0.596 236 S N 0.750 116.436 115.700 -0.024 0.000 2.500 236 S HA -0.065 4.405 4.470 -0.001 0.000 0.239 236 S C 2.072 176.662 174.600 -0.017 0.000 0.989 236 S CA 1.081 59.172 58.200 -0.180 0.000 0.951 236 S CB -0.774 61.987 63.200 -0.731 0.000 0.759 236 S HN 0.877 nan 8.310 nan 0.000 0.523 237 S N 1.926 117.674 115.700 0.080 0.000 2.595 237 S HA -0.035 4.435 4.470 -0.001 0.000 0.235 237 S C 1.648 176.382 174.600 0.225 0.000 0.974 237 S CA 0.580 58.885 58.200 0.176 0.000 0.942 237 S CB -0.992 62.306 63.200 0.163 0.000 0.766 237 S HN 0.776 nan 8.310 nan 0.000 0.536 238 I N -0.882 119.796 120.570 0.180 0.000 2.439 238 I HA -0.024 4.146 4.170 -0.001 0.000 0.251 238 I C 1.545 177.806 176.117 0.240 0.000 1.139 238 I CA 1.249 62.643 61.300 0.157 0.000 1.438 238 I CB -0.501 37.488 38.000 -0.018 0.000 1.085 238 I HN -0.028 nan 8.210 nan 0.000 0.427 239 D N 1.624 122.173 120.400 0.248 0.000 2.178 239 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 239 D C 2.490 178.958 176.300 0.281 0.000 0.980 239 D CA 1.185 55.344 54.000 0.265 0.000 0.842 239 D CB -0.112 40.907 40.800 0.365 0.000 0.948 239 D HN 0.306 nan 8.370 nan 0.000 0.472 240 V N 0.676 120.794 119.914 0.341 0.000 2.379 240 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 240 V C 2.148 178.439 176.094 0.329 0.000 1.044 240 V CA 1.057 63.568 62.300 0.351 0.000 1.036 240 V CB -0.407 31.610 31.823 0.325 0.000 0.664 240 V HN 0.395 nan 8.190 nan 0.000 0.453 241 W N 1.103 122.510 121.300 0.178 0.000 2.335 241 W HA -0.210 4.450 4.660 0.000 0.000 0.311 241 W C 2.465 179.100 176.519 0.193 0.000 1.213 241 W CA 2.072 59.520 57.345 0.173 0.000 1.274 241 W CB -0.527 29.018 29.460 0.142 0.000 1.148 241 W HN 0.312 nan 8.180 nan 0.000 0.498 242 S N 1.057 117.021 115.700 0.439 0.000 2.359 242 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 242 S C 2.143 176.841 174.600 0.164 0.000 1.035 242 S CA 2.038 60.446 58.200 0.347 0.000 1.018 242 S CB -0.885 62.468 63.200 0.256 0.000 0.876 242 S HN 0.373 nan 8.310 nan 0.000 0.448 243 A N 1.313 124.186 122.820 0.088 0.000 1.933 243 A HA 0.059 4.379 4.320 -0.001 0.000 0.218 243 A C 2.321 179.905 177.584 0.000 0.000 1.175 243 A CA 1.734 53.746 52.037 -0.041 0.000 0.628 243 A CB -1.347 17.568 19.000 -0.142 0.000 0.814 243 A HN 0.530 nan 8.150 nan 0.000 0.444 244 G N -0.990 107.826 108.800 0.028 0.000 2.422 244 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 244 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 244 G C 1.537 176.371 174.900 -0.111 0.000 1.146 244 G CA 1.293 46.354 45.100 -0.065 0.000 0.769 244 G HN 0.524 nan 8.290 nan 0.000 0.547 245 C N -0.144 119.102 119.300 -0.090 0.000 2.435 245 C HA 0.046 4.506 4.460 -0.001 0.000 0.279 245 C C 3.039 178.101 174.990 0.120 0.000 1.321 245 C CA 0.536 59.550 59.018 -0.006 0.000 1.752 245 C CB -0.777 27.067 27.740 0.174 0.000 1.959 245 C HN 0.289 nan 8.230 nan 0.000 0.500 246 V N 0.862 120.861 119.914 0.142 0.000 2.358 246 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 246 V C 2.347 178.467 176.094 0.043 0.000 1.047 246 V CA 1.853 64.215 62.300 0.103 0.000 1.035 246 V CB -0.710 31.103 31.823 -0.017 0.000 0.658 246 V HN 0.516 nan 8.190 nan 0.000 0.452 247 L N 1.236 122.460 121.223 0.001 0.000 1.994 247 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 247 L C 2.487 179.327 176.870 -0.050 0.000 1.071 247 L CA 2.513 57.337 54.840 -0.027 0.000 0.745 247 L CB -1.113 40.912 42.059 -0.057 0.000 0.892 247 L HN 0.202 nan 8.230 nan 0.000 0.431 248 A N -0.694 122.108 122.820 -0.029 0.000 1.917 248 A HA -0.327 3.992 4.320 -0.001 0.000 0.219 248 A C 2.350 179.986 177.584 0.088 0.000 1.182 248 A CA 2.101 54.186 52.037 0.079 0.000 0.633 248 A CB -0.905 18.116 19.000 0.034 0.000 0.819 248 A HN 0.683 nan 8.150 nan 0.000 0.448 249 E N -0.314 119.904 120.200 0.030 0.000 2.110 249 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 249 E C 1.873 178.500 176.600 0.044 0.000 0.988 249 E CA 1.033 57.455 56.400 0.038 0.000 0.804 249 E CB -0.194 29.561 29.700 0.091 0.000 0.745 249 E HN 0.657 nan 8.360 nan 0.000 0.458 250 L N 0.399 121.643 121.223 0.035 0.000 2.217 250 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 250 L C 2.352 179.219 176.870 -0.005 0.000 1.107 250 L CA 0.510 55.362 54.840 0.020 0.000 0.783 250 L CB -0.187 41.895 42.059 0.037 0.000 0.919 250 L HN 0.246 nan 8.230 nan 0.000 0.442 251 L N -0.869 120.339 121.223 -0.025 0.000 2.095 251 L HA -0.139 4.201 4.340 -0.001 0.000 0.204 251 L C 2.355 179.270 176.870 0.075 0.000 1.080 251 L CA 0.892 55.693 54.840 -0.065 0.000 0.759 251 L CB -0.238 41.621 42.059 -0.335 0.000 0.914 251 L HN 0.225 nan 8.230 nan 0.000 0.439 252 L N -0.728 120.594 121.223 0.165 0.000 2.179 252 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 252 L C 1.650 178.556 176.870 0.061 0.000 1.096 252 L CA 1.011 55.941 54.840 0.150 0.000 0.779 252 L CB -0.358 41.756 42.059 0.091 0.000 0.922 252 L HN 0.532 nan 8.230 nan 0.000 0.443 253 G N -0.281 108.544 108.800 0.042 0.000 2.176 253 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.232 253 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.232 253 G C 0.127 175.035 174.900 0.013 0.000 0.986 253 G CA 0.301 45.420 45.100 0.032 0.000 0.643 253 G HN 0.479 nan 8.290 nan 0.000 0.522 254 Q N -1.143 118.653 119.800 -0.006 0.000 2.633 254 Q HA 0.610 4.949 4.340 -0.001 0.000 0.289 254 Q C -3.380 172.572 176.000 -0.080 0.000 0.940 254 Q CA -2.007 53.776 55.803 -0.033 0.000 0.785 254 Q CB 1.454 30.160 28.738 -0.054 0.000 1.467 254 Q HN 0.068 nan 8.270 nan 0.000 0.401 255 P HA 0.027 nan 4.420 nan 0.000 0.264 255 P C -0.041 177.056 177.300 -0.339 0.000 1.183 255 P CA 0.274 63.218 63.100 -0.260 0.000 0.763 255 P CB 0.486 31.864 31.700 -0.538 0.000 0.807 256 I N 2.052 122.372 120.570 -0.418 0.000 2.716 256 I HA -0.003 4.166 4.170 -0.001 0.000 0.259 256 I C -0.057 175.651 176.117 -0.681 0.000 1.172 256 I CA 0.860 61.788 61.300 -0.619 0.000 1.478 256 I CB 0.242 37.731 38.000 -0.853 0.000 1.104 256 I HN 0.131 nan 8.210 nan 0.000 0.439 257 F N 2.911 122.725 119.950 -0.227 0.000 2.523 257 F HA 0.450 4.977 4.527 -0.000 0.000 0.322 257 F C -2.252 173.391 175.800 -0.261 0.000 1.361 257 F CA -3.278 54.618 58.000 -0.174 0.000 1.151 257 F CB -0.352 38.632 39.000 -0.027 0.000 1.391 257 F HN -0.069 nan 8.300 nan 0.000 0.566 258 P HA 0.567 nan 4.420 nan 0.000 0.274 258 P C 0.003 177.281 177.300 -0.035 0.000 1.256 258 P CA -0.076 62.777 63.100 -0.412 0.000 0.795 258 P CB 2.043 33.478 31.700 -0.442 0.000 1.038 259 G N 0.416 109.293 108.800 0.129 0.000 2.282 259 G HA2 0.049 4.009 3.960 -0.001 0.000 0.274 259 G HA3 0.049 4.009 3.960 -0.001 0.000 0.274 259 G C -0.413 174.586 174.900 0.165 0.000 1.718 259 G CA -0.488 44.683 45.100 0.118 0.000 0.927 259 G HN 0.315 nan 8.290 nan 0.000 0.733 260 D N -0.184 120.277 120.400 0.101 0.000 2.348 260 D HA 0.157 4.796 4.640 -0.001 0.000 0.211 260 D C 1.650 177.975 176.300 0.040 0.000 0.998 260 D CA 1.468 55.511 54.000 0.072 0.000 0.873 260 D CB 0.580 41.410 40.800 0.051 0.000 0.925 260 D HN 0.698 nan 8.370 nan 0.000 0.524 261 S N -2.000 113.721 115.700 0.034 0.000 2.599 261 S HA 0.581 5.050 4.470 -0.001 0.000 0.294 261 S C 1.334 175.935 174.600 0.003 0.000 1.094 261 S CA -0.426 57.782 58.200 0.014 0.000 0.931 261 S CB 1.873 65.078 63.200 0.009 0.000 1.093 261 S HN -0.027 nan 8.310 nan 0.000 0.488 262 G N 0.702 109.491 108.800 -0.018 0.000 2.442 262 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 262 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 262 G C 1.141 176.001 174.900 -0.068 0.000 1.141 262 G CA 1.028 46.094 45.100 -0.057 0.000 0.763 262 G HN 0.645 nan 8.290 nan 0.000 0.554 263 V N 1.335 121.227 119.914 -0.037 0.000 2.287 263 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 263 V C 2.593 178.673 176.094 -0.023 0.000 1.053 263 V CA 2.319 64.603 62.300 -0.025 0.000 1.027 263 V CB -0.361 31.461 31.823 -0.003 0.000 0.646 263 V HN 0.312 nan 8.190 nan 0.000 0.447 264 D N -0.760 119.634 120.400 -0.009 0.000 2.144 264 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 264 D C 2.322 178.619 176.300 -0.005 0.000 0.978 264 D CA 1.066 55.066 54.000 -0.001 0.000 0.833 264 D CB -0.185 40.624 40.800 0.015 0.000 0.961 264 D HN 0.533 nan 8.370 nan 0.000 0.470 265 Q N 0.153 119.950 119.800 -0.006 0.000 2.050 265 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 265 Q C 2.490 178.447 176.000 -0.072 0.000 0.980 265 Q CA 0.747 56.548 55.803 -0.004 0.000 0.840 265 Q CB -0.082 28.659 28.738 0.006 0.000 0.898 265 Q HN 0.276 nan 8.270 nan 0.000 0.424 266 L N -0.164 120.993 121.223 -0.110 0.000 2.083 266 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 266 L C 2.279 179.103 176.870 -0.076 0.000 1.083 266 L CA 0.661 55.421 54.840 -0.133 0.000 0.752 266 L CB -0.355 41.614 42.059 -0.149 0.000 0.899 266 L HN 0.126 nan 8.230 nan 0.000 0.433 267 V N -0.441 119.445 119.914 -0.047 0.000 2.407 267 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 267 V C 2.501 178.577 176.094 -0.030 0.000 1.055 267 V CA 1.589 63.869 62.300 -0.032 0.000 1.049 267 V CB -0.449 31.362 31.823 -0.020 0.000 0.662 267 V HN 0.442 nan 8.190 nan 0.000 0.455 268 E N -0.144 120.046 120.200 -0.018 0.000 2.106 268 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 268 E C 2.162 178.775 176.600 0.021 0.000 0.984 268 E CA 1.175 57.598 56.400 0.037 0.000 0.806 268 E CB -0.211 29.560 29.700 0.119 0.000 0.750 268 E HN 0.576 nan 8.360 nan 0.000 0.458 269 I N 0.861 121.306 120.570 -0.210 0.000 2.202 269 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 269 I C 2.432 178.461 176.117 -0.147 0.000 1.091 269 I CA 0.908 61.901 61.300 -0.512 0.000 1.368 269 I CB -0.238 37.422 38.000 -0.566 0.000 1.058 269 I HN 0.018 nan 8.210 nan 0.000 0.410 270 I N 0.659 121.211 120.570 -0.031 0.000 2.286 270 I HA -0.291 3.878 4.170 -0.001 0.000 0.248 270 I C 2.399 178.509 176.117 -0.011 0.000 1.115 270 I CA 1.394 62.716 61.300 0.038 0.000 1.392 270 I CB -0.401 37.602 38.000 0.006 0.000 1.065 270 I HN 0.182 nan 8.210 nan 0.000 0.418 271 K N 0.179 120.558 120.400 -0.035 0.000 2.152 271 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 271 K C 1.967 178.514 176.600 -0.088 0.000 1.048 271 K CA 1.171 57.433 56.287 -0.041 0.000 0.933 271 K CB 0.005 32.478 32.500 -0.045 0.000 0.721 271 K HN 0.203 nan 8.250 nan 0.000 0.447 272 V N 0.837 120.661 119.914 -0.149 0.000 2.403 272 V HA -0.091 4.028 4.120 -0.001 0.000 0.239 272 V C 1.961 177.867 176.094 -0.313 0.000 1.041 272 V CA 1.028 63.119 62.300 -0.349 0.000 1.051 272 V CB -0.159 31.416 31.823 -0.414 0.000 0.704 272 V HN 0.219 nan 8.190 nan 0.000 0.472 273 L N 0.172 121.292 121.223 -0.172 0.000 2.395 273 L HA 0.312 4.651 4.340 -0.001 0.000 0.218 273 L C 1.154 178.078 176.870 0.090 0.000 1.130 273 L CA 0.932 55.734 54.840 -0.064 0.000 0.826 273 L CB -0.831 41.115 42.059 -0.189 0.000 0.941 273 L HN 0.602 nan 8.230 nan 0.000 0.451 274 G N -0.050 108.798 108.800 0.080 0.000 2.730 274 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 274 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 274 G C -0.202 174.781 174.900 0.138 0.000 1.343 274 G CA -0.639 44.512 45.100 0.086 0.000 0.826 274 G HN -0.005 nan 8.290 nan 0.000 0.582 275 T N 3.211 117.763 114.554 -0.003 0.000 2.934 275 T HA 0.440 4.789 4.350 -0.001 0.000 0.306 275 T C -1.801 172.863 174.700 -0.060 0.000 1.042 275 T CA 0.381 62.405 62.100 -0.127 0.000 1.145 275 T CB 0.820 69.475 68.868 -0.356 0.000 0.982 275 T HN 0.569 nan 8.240 nan 0.000 0.544 276 P HA 0.253 nan 4.420 nan 0.000 0.278 276 P C 0.295 177.587 177.300 -0.012 0.000 1.238 276 P CA -0.624 62.294 63.100 -0.304 0.000 0.794 276 P CB 0.353 31.599 31.700 -0.757 0.000 0.955 277 T N -0.743 113.818 114.554 0.012 0.000 2.766 277 T HA 0.155 4.505 4.350 -0.001 0.000 0.295 277 T C 1.272 175.977 174.700 0.008 0.000 1.024 277 T CA -0.464 61.672 62.100 0.060 0.000 1.018 277 T CB 0.670 69.568 68.868 0.051 0.000 1.002 277 T HN 0.306 nan 8.240 nan 0.000 0.532 278 R N -0.024 120.467 120.500 -0.015 0.000 2.148 278 R HA -0.088 4.251 4.340 -0.001 0.000 0.227 278 R C 2.294 178.551 176.300 -0.073 0.000 1.103 278 R CA 1.458 57.507 56.100 -0.085 0.000 0.983 278 R CB -0.209 30.027 30.300 -0.107 0.000 0.874 278 R HN 0.919 nan 8.270 nan 0.000 0.451 279 E N 0.230 120.409 120.200 -0.035 0.000 2.072 279 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 279 E C 1.814 178.404 176.600 -0.017 0.000 0.985 279 E CA 1.033 57.421 56.400 -0.021 0.000 0.801 279 E CB 0.155 29.858 29.700 0.005 0.000 0.750 279 E HN 0.435 nan 8.360 nan 0.000 0.452 280 Q N 0.028 119.821 119.800 -0.012 0.000 2.167 280 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 280 Q C 2.225 178.187 176.000 -0.063 0.000 0.970 280 Q CA 0.996 56.799 55.803 0.001 0.000 0.855 280 Q CB 0.034 28.779 28.738 0.012 0.000 0.911 280 Q HN 0.382 nan 8.270 nan 0.000 0.438 281 I N 0.290 120.779 120.570 -0.135 0.000 2.252 281 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 281 I C 2.601 178.607 176.117 -0.185 0.000 1.102 281 I CA 0.985 62.145 61.300 -0.233 0.000 1.385 281 I CB -0.248 37.585 38.000 -0.279 0.000 1.064 281 I HN 0.137 nan 8.210 nan 0.000 0.414 282 R N 1.256 121.684 120.500 -0.120 0.000 2.120 282 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 282 R C 1.976 178.247 176.300 -0.049 0.000 1.123 282 R CA 1.520 57.568 56.100 -0.087 0.000 0.975 282 R CB -0.050 30.212 30.300 -0.063 0.000 0.866 282 R HN 0.423 nan 8.270 nan 0.000 0.446 283 E N -0.270 119.917 120.200 -0.021 0.000 2.204 283 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 283 E C 1.918 178.538 176.600 0.033 0.000 0.989 283 E CA 1.308 57.718 56.400 0.017 0.000 0.824 283 E CB 0.055 29.783 29.700 0.045 0.000 0.756 283 E HN 0.427 nan 8.360 nan 0.000 0.477 284 M N -0.597 119.016 119.600 0.021 0.000 2.357 284 M HA 0.032 4.512 4.480 -0.001 0.000 0.266 284 M C 1.138 177.457 176.300 0.031 0.000 1.095 284 M CA 0.331 55.669 55.300 0.063 0.000 1.156 284 M CB 0.152 32.825 32.600 0.121 0.000 1.365 284 M HN 0.047 nan 8.290 nan 0.000 0.447 285 N N -1.049 117.618 118.700 -0.055 0.000 2.722 285 N HA -0.109 4.631 4.740 -0.001 0.000 0.235 285 N C -2.188 173.249 175.510 -0.123 0.000 0.608 285 N CA 0.874 53.880 53.050 -0.073 0.000 1.802 285 N CB -2.193 36.286 38.487 -0.013 0.000 1.754 285 N HN 0.027 nan 8.380 nan 0.000 0.336 294 P HA 0.028 nan 4.420 nan 0.000 0.262 294 P C -0.706 176.406 177.300 -0.313 0.000 1.199 294 P CA 0.227 63.236 63.100 -0.153 0.000 0.763 294 P CB 1.182 32.831 31.700 -0.085 0.000 0.790 295 Q N 3.469 123.115 119.800 -0.256 0.000 2.389 295 Q HA 0.370 4.709 4.340 -0.001 0.000 0.244 295 Q C -0.842 175.072 176.000 -0.144 0.000 1.056 295 Q CA -0.330 55.312 55.803 -0.268 0.000 0.908 295 Q CB 0.099 28.741 28.738 -0.160 0.000 1.273 295 Q HN 0.499 nan 8.270 nan 0.000 0.471 296 I N 3.838 124.325 120.570 -0.138 0.000 2.474 296 I HA 0.363 4.532 4.170 -0.001 0.000 0.294 296 I C -0.277 175.811 176.117 -0.048 0.000 1.005 296 I CA -0.969 60.287 61.300 -0.074 0.000 1.113 296 I CB 2.032 39.996 38.000 -0.059 0.000 1.289 296 I HN 0.465 nan 8.210 nan 0.000 0.436 297 K N 3.778 124.161 120.400 -0.029 0.000 2.154 297 K HA 0.534 4.854 4.320 -0.001 0.000 0.264 297 K C 0.016 176.617 176.600 0.002 0.000 1.008 297 K CA -0.596 55.685 56.287 -0.010 0.000 0.937 297 K CB 1.129 33.622 32.500 -0.013 0.000 1.002 297 K HN 0.705 nan 8.250 nan 0.000 0.469 298 A N 2.515 125.348 122.820 0.023 0.000 2.598 298 A HA -0.124 4.195 4.320 -0.001 0.000 0.239 298 A C -0.211 177.386 177.584 0.022 0.000 1.032 298 A CA 0.443 52.499 52.037 0.032 0.000 0.760 298 A CB -0.237 18.799 19.000 0.060 0.000 0.946 298 A HN 0.688 nan 8.150 nan 0.000 0.512 299 H N 4.026 123.021 119.070 -0.124 0.000 2.556 299 H HA 0.404 4.959 4.556 -0.001 0.000 0.310 299 H C -2.593 172.629 175.328 -0.177 0.000 1.057 299 H CA -2.288 53.669 56.048 -0.152 0.000 1.264 299 H CB 0.768 30.406 29.762 -0.206 0.000 1.404 299 H HN 0.344 nan 8.280 nan 0.000 0.462 300 P HA -0.112 nan 4.420 nan 0.000 0.256 300 P C 0.345 177.795 177.300 0.249 0.000 1.173 300 P CA 0.398 63.601 63.100 0.172 0.000 0.768 300 P CB 0.004 31.753 31.700 0.080 0.000 0.758 301 W N 2.297 123.666 121.300 0.116 0.000 2.331 301 W HA -0.198 4.462 4.660 -0.001 0.000 0.291 301 W C 2.150 178.721 176.519 0.088 0.000 1.214 301 W CA 1.622 59.002 57.345 0.058 0.000 1.228 301 W CB -1.083 28.427 29.460 0.083 0.000 1.135 301 W HN 0.294 nan 8.180 nan 0.000 0.537 302 T N -0.540 114.214 114.554 0.334 0.000 2.867 302 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 302 T C 1.546 176.359 174.700 0.188 0.000 1.057 302 T CA 1.392 63.647 62.100 0.257 0.000 1.136 302 T CB -0.216 68.757 68.868 0.175 0.000 0.874 302 T HN -0.093 nan 8.240 nan 0.000 0.466 303 K N 1.139 121.640 120.400 0.169 0.000 2.525 303 K HA 0.129 4.448 4.320 -0.001 0.000 0.192 303 K C 1.599 178.245 176.600 0.076 0.000 1.029 303 K CA 0.290 56.672 56.287 0.158 0.000 1.029 303 K CB -0.293 32.332 32.500 0.209 0.000 0.814 303 K HN 0.150 nan 8.250 nan 0.000 0.503 304 V N 0.239 120.091 119.914 -0.103 0.000 2.500 304 V HA 0.090 4.210 4.120 -0.001 0.000 0.243 304 V C 0.578 176.377 176.094 -0.491 0.000 1.039 304 V CA 0.826 62.843 62.300 -0.471 0.000 1.053 304 V CB -0.297 31.043 31.823 -0.805 0.000 0.695 304 V HN 0.030 nan 8.190 nan 0.000 0.463 305 F N 0.444 120.402 119.950 0.013 0.000 2.408 305 F HA 0.521 5.048 4.527 -0.001 0.000 0.325 305 F C 1.064 176.868 175.800 0.006 0.000 1.082 305 F CA -1.436 56.565 58.000 0.001 0.000 1.032 305 F CB 0.295 39.299 39.000 0.008 0.000 1.259 305 F HN 0.047 nan 8.300 nan 0.000 0.503 306 R N 0.981 121.612 120.500 0.219 0.000 2.905 306 R HA 0.130 4.469 4.340 -0.001 0.000 0.273 306 R C -2.179 174.184 176.300 0.106 0.000 1.033 306 R CA -0.804 55.367 56.100 0.118 0.000 1.182 306 R CB -0.806 29.548 30.300 0.091 0.000 1.097 306 R HN 0.303 nan 8.270 nan 0.000 0.504 307 P HA -0.166 nan 4.420 nan 0.000 0.214 307 P C 0.500 177.830 177.300 0.051 0.000 1.163 307 P CA 1.581 64.715 63.100 0.057 0.000 0.889 307 P CB 0.086 31.811 31.700 0.042 0.000 0.790 308 R N -1.104 119.421 120.500 0.042 0.000 2.449 308 R HA 0.152 4.491 4.340 -0.001 0.000 0.262 308 R C -0.053 176.258 176.300 0.018 0.000 1.006 308 R CA 0.024 56.142 56.100 0.028 0.000 1.104 308 R CB -0.490 29.824 30.300 0.022 0.000 1.206 308 R HN 0.131 nan 8.270 nan 0.000 0.538 309 T N 3.078 117.645 114.554 0.022 0.000 2.853 309 T HA 0.107 4.456 4.350 -0.001 0.000 0.298 309 T C -2.253 172.423 174.700 -0.040 0.000 0.978 309 T CA -1.013 61.070 62.100 -0.028 0.000 1.152 309 T CB 0.953 69.794 68.868 -0.045 0.000 0.914 309 T HN -0.015 nan 8.240 nan 0.000 0.539 310 P HA 0.077 nan 4.420 nan 0.000 0.262 310 P C -1.897 175.371 177.300 -0.055 0.000 1.182 310 P CA -1.086 62.003 63.100 -0.018 0.000 0.761 310 P CB 0.207 31.935 31.700 0.048 0.000 0.795 311 P HA -0.193 nan 4.420 nan 0.000 0.216 311 P C 0.993 178.264 177.300 -0.048 0.000 1.150 311 P CA 1.457 64.543 63.100 -0.023 0.000 0.837 311 P CB 0.077 31.780 31.700 0.004 0.000 0.786 312 E N -0.354 119.845 120.200 -0.002 0.000 2.150 312 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 312 E C 2.085 178.573 176.600 -0.186 0.000 0.985 312 E CA 1.346 57.780 56.400 0.056 0.000 0.814 312 E CB -1.148 28.673 29.700 0.202 0.000 0.752 312 E HN 0.179 nan 8.360 nan 0.000 0.466 313 A N 0.688 123.257 122.820 -0.419 0.000 1.898 313 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 313 A C 2.215 179.342 177.584 -0.761 0.000 1.181 313 A CA 1.083 52.502 52.037 -1.029 0.000 0.620 313 A CB -0.542 17.939 19.000 -0.865 0.000 0.819 313 A HN 0.196 nan 8.150 nan 0.000 0.442 314 I N -0.381 119.895 120.570 -0.491 0.000 2.252 314 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 314 I C 2.952 178.828 176.117 -0.401 0.000 1.102 314 I CA 0.919 62.003 61.300 -0.361 0.000 1.385 314 I CB -0.357 37.591 38.000 -0.087 0.000 1.064 314 I HN 0.350 nan 8.210 nan 0.000 0.414 315 A N 0.950 123.597 122.820 -0.287 0.000 1.877 315 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 315 A C 2.258 179.638 177.584 -0.341 0.000 1.186 315 A CA 1.505 53.410 52.037 -0.219 0.000 0.620 315 A CB -0.818 18.174 19.000 -0.014 0.000 0.822 315 A HN 0.369 nan 8.150 nan 0.000 0.443 316 L N -0.163 120.730 121.223 -0.549 0.000 2.012 316 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 316 L C 2.512 179.055 176.870 -0.546 0.000 1.073 316 L CA 2.141 56.509 54.840 -0.786 0.000 0.748 316 L CB -1.117 40.319 42.059 -1.037 0.000 0.891 316 L HN 0.464 nan 8.230 nan 0.000 0.431 317 C N -0.323 118.619 119.300 -0.597 0.000 2.393 317 C HA -0.212 4.247 4.460 -0.001 0.000 0.276 317 C C 3.242 177.783 174.990 -0.748 0.000 1.215 317 C CA 1.528 60.186 59.018 -0.599 0.000 1.743 317 C CB -1.247 26.114 27.740 -0.632 0.000 2.044 317 C HN 0.837 nan 8.230 nan 0.000 0.464 318 S N 0.273 115.370 115.700 -1.005 0.000 2.442 318 S HA -0.099 4.370 4.470 -0.001 0.000 0.236 318 S C 1.677 176.081 174.600 -0.327 0.000 1.007 318 S CA 1.006 58.674 58.200 -0.887 0.000 0.965 318 S CB -0.359 62.276 63.200 -0.943 0.000 0.773 318 S HN 0.565 nan 8.310 nan 0.000 0.504 319 R N 0.605 120.942 120.500 -0.273 0.000 2.276 319 R HA 0.396 4.735 4.340 -0.001 0.000 0.196 319 R C 1.769 178.023 176.300 -0.076 0.000 0.961 319 R CA 0.251 56.280 56.100 -0.118 0.000 1.024 319 R CB -0.675 29.573 30.300 -0.087 0.000 0.940 319 R HN 0.480 nan 8.270 nan 0.000 0.480 320 L N -0.198 120.950 121.223 -0.126 0.000 2.286 320 L HA 0.179 4.518 4.340 -0.001 0.000 0.203 320 L C 0.867 177.723 176.870 -0.024 0.000 1.068 320 L CA 0.359 55.172 54.840 -0.044 0.000 0.811 320 L CB -0.015 42.013 42.059 -0.051 0.000 0.989 320 L HN -0.057 nan 8.230 nan 0.000 0.467 321 L N 1.812 122.956 121.223 -0.133 0.000 2.466 321 L HA 0.211 4.550 4.340 -0.001 0.000 0.248 321 L C -0.269 176.678 176.870 0.128 0.000 1.240 321 L CA -0.019 54.691 54.840 -0.217 0.000 1.180 321 L CB -0.148 41.744 42.059 -0.277 0.000 1.413 321 L HN 0.144 nan 8.230 nan 0.000 0.406 322 E N 0.070 120.445 120.200 0.292 0.000 2.227 322 E HA 0.169 4.518 4.350 -0.001 0.000 0.268 322 E C 0.043 176.854 176.600 0.351 0.000 0.907 322 E CA -0.645 55.911 56.400 0.260 0.000 0.786 322 E CB 1.902 31.727 29.700 0.208 0.000 1.191 322 E HN 0.249 nan 8.360 nan 0.000 0.411 323 Y N 1.112 121.600 120.300 0.313 0.000 2.114 323 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 323 Y C 1.369 177.362 175.900 0.154 0.000 1.143 323 Y CA 0.899 59.122 58.100 0.206 0.000 1.135 323 Y CB 0.181 38.737 38.460 0.161 0.000 0.980 323 Y HN 0.276 nan 8.280 nan 0.000 0.499 324 T N 3.019 117.766 114.554 0.321 0.000 2.784 324 T HA 0.000 4.349 4.350 -0.001 0.000 0.291 324 T C -1.826 172.987 174.700 0.188 0.000 0.942 324 T CA -0.984 61.240 62.100 0.208 0.000 1.161 324 T CB 0.851 69.818 68.868 0.165 0.000 0.885 324 T HN 0.091 nan 8.240 nan 0.000 0.534 325 P HA -0.167 nan 4.420 nan 0.000 0.215 325 P C 1.936 179.319 177.300 0.137 0.000 1.157 325 P CA 1.231 64.424 63.100 0.155 0.000 0.874 325 P CB -0.136 31.641 31.700 0.128 0.000 0.790 326 T N -3.493 111.127 114.554 0.110 0.000 3.007 326 T HA 0.019 4.368 4.350 -0.001 0.000 0.270 326 T C 1.718 176.474 174.700 0.093 0.000 1.107 326 T CA 1.012 63.166 62.100 0.090 0.000 1.118 326 T CB -0.913 67.996 68.868 0.069 0.000 0.889 326 T HN 0.019 nan 8.240 nan 0.000 0.506 327 A N 1.102 123.989 122.820 0.111 0.000 2.178 327 A HA 0.289 4.608 4.320 -0.001 0.000 0.211 327 A C 1.336 178.983 177.584 0.105 0.000 1.157 327 A CA -0.381 51.718 52.037 0.104 0.000 0.780 327 A CB -0.257 18.815 19.000 0.119 0.000 0.828 327 A HN 0.509 nan 8.150 nan 0.000 0.476 328 R N -0.175 120.400 120.500 0.126 0.000 2.594 328 R HA 0.443 4.782 4.340 -0.001 0.000 0.272 328 R C -0.385 175.966 176.300 0.085 0.000 1.074 328 R CA -0.435 55.737 56.100 0.120 0.000 1.105 328 R CB 0.455 30.860 30.300 0.176 0.000 1.008 328 R HN 0.318 nan 8.270 nan 0.000 0.472 329 L N 1.175 122.428 121.223 0.049 0.000 2.479 329 L HA 0.066 4.406 4.340 -0.001 0.000 0.270 329 L C 1.135 178.026 176.870 0.036 0.000 1.236 329 L CA 0.075 54.926 54.840 0.019 0.000 0.823 329 L CB 0.146 42.180 42.059 -0.042 0.000 1.098 329 L HN 0.758 nan 8.230 nan 0.000 0.500 330 T N -2.193 112.377 114.554 0.028 0.000 2.881 330 T HA 0.293 4.643 4.350 -0.001 0.000 0.278 330 T C -1.985 172.721 174.700 0.009 0.000 0.982 330 T CA -1.852 60.288 62.100 0.067 0.000 0.989 330 T CB 1.509 70.421 68.868 0.073 0.000 1.058 330 T HN 0.312 nan 8.240 nan 0.000 0.529 331 P HA -0.058 nan 4.420 nan 0.000 0.216 331 P C 1.604 178.875 177.300 -0.050 0.000 1.153 331 P CA 0.406 63.527 63.100 0.035 0.000 0.858 331 P CB -0.026 31.743 31.700 0.115 0.000 0.789 332 L N -0.139 121.089 121.223 0.007 0.000 2.093 332 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 332 L C 2.084 178.940 176.870 -0.024 0.000 1.085 332 L CA 1.877 56.718 54.840 0.002 0.000 0.755 332 L CB -1.161 40.905 42.059 0.013 0.000 0.904 332 L HN -0.036 nan 8.230 nan 0.000 0.435 333 E N -1.024 119.159 120.200 -0.028 0.000 2.106 333 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 333 E C 2.185 178.777 176.600 -0.013 0.000 0.984 333 E CA 0.946 57.339 56.400 -0.011 0.000 0.806 333 E CB -0.220 29.478 29.700 -0.003 0.000 0.750 333 E HN 0.595 nan 8.360 nan 0.000 0.458 334 A N 0.862 123.583 122.820 -0.164 0.000 1.858 334 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 334 A C 2.424 180.036 177.584 0.047 0.000 1.190 334 A CA 1.232 53.085 52.037 -0.307 0.000 0.617 334 A CB -0.960 17.249 19.000 -1.317 0.000 0.827 334 A HN 0.377 nan 8.150 nan 0.000 0.443 335 C N -0.859 118.411 119.300 -0.050 0.000 2.403 335 C HA -0.013 4.446 4.460 -0.001 0.000 0.279 335 C C 3.070 178.266 174.990 0.343 0.000 1.269 335 C CA 0.933 59.973 59.018 0.038 0.000 1.774 335 C CB -1.371 26.319 27.740 -0.083 0.000 1.993 335 C HN 0.675 nan 8.230 nan 0.000 0.496 336 A N -1.378 121.584 122.820 0.236 0.000 2.238 336 A HA 0.012 4.332 4.320 -0.001 0.000 0.208 336 A C 0.940 178.672 177.584 0.246 0.000 1.177 336 A CA 0.230 52.394 52.037 0.212 0.000 0.804 336 A CB -0.741 18.308 19.000 0.081 0.000 0.823 336 A HN 0.785 nan 8.150 nan 0.000 0.482 337 H N 0.932 120.155 119.070 0.256 0.000 2.871 337 H HA 0.068 4.623 4.556 -0.001 0.000 0.355 337 H C 1.650 177.076 175.328 0.163 0.000 1.092 337 H CA 0.948 57.097 56.048 0.169 0.000 1.420 337 H CB 1.074 30.910 29.762 0.123 0.000 1.400 337 H HN 0.363 nan 8.280 nan 0.000 0.604 338 S N 4.210 119.773 115.700 -0.228 0.000 2.442 338 S HA -0.195 4.274 4.470 -0.001 0.000 0.236 338 S C 1.986 176.651 174.600 0.108 0.000 1.007 338 S CA 0.783 58.955 58.200 -0.046 0.000 0.965 338 S CB -0.533 62.580 63.200 -0.146 0.000 0.773 338 S HN 0.638 nan 8.310 nan 0.000 0.504 339 F N 2.110 122.135 119.950 0.125 0.000 2.250 339 F HA 0.081 4.608 4.527 -0.001 0.000 0.301 339 F C 0.969 176.611 175.800 -0.264 0.000 1.077 339 F CA 0.519 58.425 58.000 -0.156 0.000 1.348 339 F CB -0.495 38.249 39.000 -0.427 0.000 1.040 339 F HN 0.221 nan 8.300 nan 0.000 0.509 340 F N 0.142 120.105 119.950 0.022 0.000 2.693 340 F HA 0.114 4.641 4.527 -0.001 0.000 0.303 340 F C 1.797 177.553 175.800 -0.073 0.000 1.097 340 F CA -0.268 57.669 58.000 -0.106 0.000 1.330 340 F CB -0.872 38.215 39.000 0.144 0.000 1.067 340 F HN -0.123 nan 8.300 nan 0.000 0.565 341 D N 0.804 121.248 120.400 0.075 0.000 2.133 341 D HA -0.263 4.377 4.640 -0.001 0.000 0.195 341 D C 2.173 178.481 176.300 0.013 0.000 0.997 341 D CA 1.484 55.513 54.000 0.048 0.000 0.840 341 D CB -0.281 40.527 40.800 0.013 0.000 0.947 341 D HN 0.447 nan 8.370 nan 0.000 0.452 342 E N 0.429 120.603 120.200 -0.045 0.000 2.171 342 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 342 E C 2.088 178.663 176.600 -0.041 0.000 0.997 342 E CA 0.638 57.002 56.400 -0.061 0.000 0.810 342 E CB -0.151 29.481 29.700 -0.114 0.000 0.738 342 E HN 0.285 nan 8.360 nan 0.000 0.467 343 L N -0.065 121.135 121.223 -0.038 0.000 2.275 343 L HA -0.061 4.278 4.340 -0.001 0.000 0.215 343 L C 2.438 179.400 176.870 0.153 0.000 1.119 343 L CA 0.768 55.582 54.840 -0.043 0.000 0.790 343 L CB -0.215 41.713 42.059 -0.218 0.000 0.919 343 L HN 0.067 nan 8.230 nan 0.000 0.443 344 R N -0.548 120.053 120.500 0.168 0.000 2.297 344 R HA 0.010 4.349 4.340 -0.001 0.000 0.197 344 R C 0.425 176.825 176.300 0.168 0.000 0.943 344 R CA -0.138 56.090 56.100 0.214 0.000 1.038 344 R CB -0.008 30.340 30.300 0.080 0.000 0.957 344 R HN 0.196 nan 8.270 nan 0.000 0.484 345 D N 1.720 122.165 120.400 0.076 0.000 2.383 345 D HA 0.001 4.640 4.640 -0.001 0.000 0.252 345 D C -1.386 174.845 176.300 -0.116 0.000 1.166 345 D CA -1.782 52.209 54.000 -0.015 0.000 0.879 345 D CB 1.511 42.287 40.800 -0.040 0.000 1.164 345 D HN -0.024 nan 8.370 nan 0.000 0.462 346 P HA -0.119 nan 4.420 nan 0.000 0.221 346 P C 0.522 177.638 177.300 -0.307 0.000 1.145 346 P CA 0.797 63.477 63.100 -0.702 0.000 0.795 346 P CB 0.485 31.768 31.700 -0.695 0.000 0.775 347 N N -0.405 118.189 118.700 -0.176 0.000 2.353 347 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 347 N C 0.617 176.076 175.510 -0.084 0.000 1.098 347 N CA -0.050 52.932 53.050 -0.112 0.000 0.872 347 N CB 0.125 38.560 38.487 -0.087 0.000 0.970 347 N HN 0.054 nan 8.380 nan 0.000 0.467 348 V N 1.997 121.864 119.914 -0.080 0.000 2.720 348 V HA -0.049 4.071 4.120 -0.001 0.000 0.307 348 V C 0.037 176.090 176.094 -0.069 0.000 1.071 348 V CA 0.634 62.891 62.300 -0.073 0.000 1.199 348 V CB 0.377 32.161 31.823 -0.065 0.000 0.900 348 V HN 0.063 nan 8.190 nan 0.000 0.494 349 K N 5.070 125.422 120.400 -0.080 0.000 2.509 349 K HA 0.529 4.848 4.320 -0.001 0.000 0.266 349 K C -1.007 175.534 176.600 -0.099 0.000 0.987 349 K CA -0.768 55.476 56.287 -0.072 0.000 0.868 349 K CB 2.084 34.551 32.500 -0.054 0.000 1.421 349 K HN 0.592 nan 8.250 nan 0.000 0.444 350 L N 1.818 122.992 121.223 -0.081 0.000 2.439 350 L HA 0.194 4.533 4.340 -0.001 0.000 0.261 350 L C -1.346 175.478 176.870 -0.077 0.000 1.153 350 L CA -1.650 53.128 54.840 -0.102 0.000 0.808 350 L CB 0.317 42.356 42.059 -0.032 0.000 1.126 350 L HN 0.349 nan 8.230 nan 0.000 0.460 351 P HA -0.128 nan 4.420 nan 0.000 0.218 351 P C 0.659 177.976 177.300 0.027 0.000 1.149 351 P CA 0.977 64.063 63.100 -0.023 0.000 0.817 351 P CB -0.004 31.710 31.700 0.022 0.000 0.785 352 N N -1.079 117.654 118.700 0.054 0.000 2.515 352 N HA 0.032 4.772 4.740 -0.001 0.000 0.191 352 N C 1.283 176.809 175.510 0.026 0.000 1.182 352 N CA 0.980 54.062 53.050 0.052 0.000 0.879 352 N CB -1.030 37.501 38.487 0.072 0.000 0.984 352 N HN 0.193 nan 8.380 nan 0.000 0.453 353 G N -0.345 108.461 108.800 0.009 0.000 2.268 353 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.240 353 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.240 353 G C 0.285 175.183 174.900 -0.003 0.000 1.010 353 G CA 0.175 45.275 45.100 -0.001 0.000 0.618 353 G HN 0.507 nan 8.290 nan 0.000 0.516 354 R N 0.895 121.397 120.500 0.004 0.000 2.726 354 R HA 0.390 4.729 4.340 -0.001 0.000 0.272 354 R C -0.222 176.073 176.300 -0.009 0.000 1.097 354 R CA -0.269 55.832 56.100 0.003 0.000 1.198 354 R CB 0.285 30.593 30.300 0.014 0.000 1.114 354 R HN 0.239 nan 8.270 nan 0.000 0.550 355 D N 0.983 121.378 120.400 -0.008 0.000 2.344 355 D HA 0.039 4.678 4.640 -0.001 0.000 0.244 355 D C 0.122 176.408 176.300 -0.023 0.000 1.134 355 D CA 0.167 54.158 54.000 -0.015 0.000 0.930 355 D CB 1.079 41.876 40.800 -0.006 0.000 1.175 355 D HN 0.472 nan 8.370 nan 0.000 0.437 356 T N -0.711 113.819 114.554 -0.040 0.000 2.856 356 T HA 0.305 4.654 4.350 -0.001 0.000 0.306 356 T C -1.933 172.728 174.700 -0.066 0.000 1.062 356 T CA -1.156 60.905 62.100 -0.064 0.000 1.083 356 T CB 0.806 69.613 68.868 -0.102 0.000 0.984 356 T HN 0.200 nan 8.240 nan 0.000 0.542 357 P HA 0.360 nan 4.420 nan 0.000 0.289 357 P C -0.442 176.773 177.300 -0.142 0.000 1.299 357 P CA -0.683 62.370 63.100 -0.077 0.000 0.766 357 P CB 0.178 31.850 31.700 -0.048 0.000 1.226 358 A N 0.407 123.143 122.820 -0.139 0.000 2.548 358 A HA 0.159 4.478 4.320 -0.001 0.000 0.247 358 A C 0.960 178.366 177.584 -0.297 0.000 1.067 358 A CA 0.335 52.255 52.037 -0.194 0.000 0.757 358 A CB -1.042 17.859 19.000 -0.165 0.000 0.996 358 A HN 0.552 nan 8.150 nan 0.000 0.504 359 L N 1.099 122.012 121.223 -0.517 0.000 3.076 359 L HA 0.220 4.559 4.340 -0.001 0.000 0.271 359 L C 0.502 176.974 176.870 -0.663 0.000 1.152 359 L CA 0.370 54.800 54.840 -0.683 0.000 0.996 359 L CB 0.260 41.613 42.059 -1.176 0.000 1.453 359 L HN 0.817 nan 8.230 nan 0.000 0.571 360 F N -0.246 119.695 119.950 -0.015 0.000 2.706 360 F HA 0.163 4.689 4.527 -0.001 0.000 0.313 360 F C 1.124 176.963 175.800 0.064 0.000 1.096 360 F CA -0.675 57.388 58.000 0.105 0.000 1.219 360 F CB 0.212 39.280 39.000 0.113 0.000 1.051 360 F HN 0.090 nan 8.300 nan 0.000 0.568 361 N N 1.593 120.284 118.700 -0.014 0.000 3.167 361 N HA -0.063 4.676 4.740 -0.001 0.000 0.318 361 N C -0.639 174.840 175.510 -0.052 0.000 1.268 361 N CA 0.038 53.079 53.050 -0.014 0.000 1.197 361 N CB -1.100 37.335 38.487 -0.087 0.000 1.464 361 N HN 0.089 nan 8.380 nan 0.000 0.555 362 F N 0.952 120.950 119.950 0.081 0.000 2.529 362 F HA 0.119 4.646 4.527 -0.001 0.000 0.365 362 F C 1.769 177.610 175.800 0.068 0.000 1.102 362 F CA -0.214 57.835 58.000 0.083 0.000 1.271 362 F CB 0.622 39.683 39.000 0.102 0.000 1.120 362 F HN 0.094 nan 8.300 nan 0.000 0.579 363 T N -1.580 113.134 114.554 0.266 0.000 2.936 363 T HA 0.240 4.589 4.350 -0.001 0.000 0.282 363 T C 1.025 175.833 174.700 0.181 0.000 1.003 363 T CA -0.686 61.526 62.100 0.187 0.000 1.005 363 T CB 1.412 70.383 68.868 0.172 0.000 1.097 363 T HN 0.550 nan 8.240 nan 0.000 0.532 364 T N 0.583 115.208 114.554 0.119 0.000 2.746 364 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 364 T C 1.975 176.712 174.700 0.061 0.000 1.039 364 T CA 1.799 63.944 62.100 0.077 0.000 1.142 364 T CB -0.438 68.459 68.868 0.048 0.000 0.866 364 T HN 0.746 nan 8.240 nan 0.000 0.444 365 Q N 1.477 121.317 119.800 0.067 0.000 2.030 365 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 365 Q C 2.122 178.136 176.000 0.023 0.000 0.986 365 Q CA 2.039 57.834 55.803 -0.014 0.000 0.843 365 Q CB -0.365 28.373 28.738 0.001 0.000 0.904 365 Q HN 0.641 nan 8.270 nan 0.000 0.420 366 E N -0.815 119.503 120.200 0.196 0.000 2.153 366 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 366 E C 1.532 178.252 176.600 0.200 0.000 0.988 366 E CA 1.116 57.687 56.400 0.284 0.000 0.811 366 E CB -0.045 29.924 29.700 0.447 0.000 0.746 366 E HN 0.461 nan 8.360 nan 0.000 0.466 367 L N 0.376 121.685 121.223 0.142 0.000 2.567 367 L HA 0.014 4.354 4.340 -0.001 0.000 0.225 367 L C 2.316 179.192 176.870 0.011 0.000 1.119 367 L CA 0.435 55.305 54.840 0.051 0.000 0.871 367 L CB -0.018 42.048 42.059 0.011 0.000 1.036 367 L HN 0.143 nan 8.230 nan 0.000 0.459 368 S N -0.302 115.400 115.700 0.003 0.000 2.423 368 S HA -0.263 4.206 4.470 -0.001 0.000 0.238 368 S C 2.135 176.724 174.600 -0.019 0.000 1.028 368 S CA 1.597 59.784 58.200 -0.023 0.000 1.000 368 S CB -0.686 62.479 63.200 -0.058 0.000 0.797 368 S HN 0.582 nan 8.310 nan 0.000 0.487 369 S N 1.255 116.950 115.700 -0.008 0.000 2.481 369 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 369 S C 0.699 175.298 174.600 -0.002 0.000 0.996 369 S CA 0.662 58.863 58.200 0.001 0.000 0.942 369 S CB -0.650 62.565 63.200 0.024 0.000 0.768 369 S HN 0.787 nan 8.310 nan 0.000 0.520 370 N N 0.215 118.909 118.700 -0.010 0.000 3.091 370 N HA 0.221 4.960 4.740 -0.001 0.000 0.185 370 N C -2.851 172.639 175.510 -0.034 0.000 1.398 370 N CA -0.798 52.241 53.050 -0.018 0.000 0.938 370 N CB 0.743 39.221 38.487 -0.015 0.000 1.605 370 N HN -0.073 nan 8.380 nan 0.000 0.597 371 P HA -0.156 nan 4.420 nan 0.000 0.218 371 P C -1.605 175.665 177.300 -0.050 0.000 1.154 371 P CA 1.453 64.530 63.100 -0.038 0.000 0.872 371 P CB -0.392 31.293 31.700 -0.023 0.000 0.790 372 P HA -0.140 nan 4.420 nan 0.000 0.218 372 P C 1.323 178.588 177.300 -0.058 0.000 1.146 372 P CA 1.094 64.169 63.100 -0.042 0.000 0.813 372 P CB -0.569 31.113 31.700 -0.030 0.000 0.778 373 L N -1.451 119.729 121.223 -0.070 0.000 2.349 373 L HA -0.165 4.175 4.340 -0.001 0.000 0.220 373 L C 2.277 179.065 176.870 -0.138 0.000 1.130 373 L CA 1.004 55.789 54.840 -0.091 0.000 0.791 373 L CB -0.930 41.071 42.059 -0.096 0.000 0.918 373 L HN 0.006 nan 8.230 nan 0.000 0.444 374 A N 0.351 123.081 122.820 -0.149 0.000 2.024 374 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 374 A C 2.415 179.928 177.584 -0.118 0.000 1.164 374 A CA 2.083 54.016 52.037 -0.174 0.000 0.643 374 A CB -0.828 18.098 19.000 -0.123 0.000 0.806 374 A HN 0.541 nan 8.150 nan 0.000 0.451 375 T N -2.177 112.326 114.554 -0.085 0.000 2.929 375 T HA -0.039 4.311 4.350 -0.001 0.000 0.271 375 T C 1.647 176.305 174.700 -0.070 0.000 1.085 375 T CA 1.580 63.639 62.100 -0.068 0.000 1.125 375 T CB -0.387 68.450 68.868 -0.051 0.000 0.874 375 T HN 0.426 nan 8.240 nan 0.000 0.494 376 I N -0.282 120.245 120.570 -0.072 0.000 2.947 376 I HA 0.188 4.358 4.170 -0.001 0.000 0.263 376 I C 2.335 178.426 176.117 -0.043 0.000 1.130 376 I CA 0.191 61.462 61.300 -0.049 0.000 1.448 376 I CB -0.051 37.935 38.000 -0.023 0.000 1.222 376 I HN 0.139 nan 8.210 nan 0.000 0.453 377 L N 1.164 122.339 121.223 -0.080 0.000 2.079 377 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 377 L C 0.896 177.792 176.870 0.043 0.000 1.081 377 L CA 1.263 56.077 54.840 -0.044 0.000 0.752 377 L CB -0.217 41.567 42.059 -0.458 0.000 0.896 377 L HN 0.162 nan 8.230 nan 0.000 0.433 378 I N 1.855 122.378 120.570 -0.079 0.000 2.307 378 I HA 0.198 4.367 4.170 -0.001 0.000 0.287 378 I C -1.987 173.960 176.117 -0.283 0.000 1.054 378 I CA -1.969 59.257 61.300 -0.123 0.000 1.218 378 I CB 0.854 38.834 38.000 -0.033 0.000 1.398 378 I HN -0.126 nan 8.210 nan 0.000 0.475 379 P HA 0.150 nan 4.420 nan 0.000 0.270 379 P C -2.294 174.778 177.300 -0.380 0.000 1.223 379 P CA -1.169 61.664 63.100 -0.445 0.000 0.785 379 P CB 0.402 31.762 31.700 -0.568 0.000 0.923 380 P HA -0.225 nan 4.420 nan 0.000 0.215 380 P C 1.598 178.828 177.300 -0.117 0.000 1.163 380 P CA 1.857 64.888 63.100 -0.115 0.000 0.894 380 P CB -0.734 30.943 31.700 -0.039 0.000 0.791 381 H N -1.263 117.745 119.070 -0.102 0.000 2.560 381 H HA 0.137 4.692 4.556 -0.001 0.000 0.283 381 H C 1.225 176.514 175.328 -0.065 0.000 1.028 381 H CA 1.269 57.274 56.048 -0.071 0.000 1.221 381 H CB -0.507 29.219 29.762 -0.059 0.000 1.363 381 H HN 0.079 nan 8.280 nan 0.000 0.594 382 A N 1.245 123.752 122.820 -0.522 0.000 2.169 382 A HA 0.142 4.461 4.320 -0.001 0.000 0.210 382 A C 2.167 179.664 177.584 -0.145 0.000 1.168 382 A CA -0.297 51.536 52.037 -0.341 0.000 0.813 382 A CB 0.054 18.769 19.000 -0.474 0.000 0.861 382 A HN 0.318 nan 8.150 nan 0.000 0.481 383 R N -0.436 119.984 120.500 -0.133 0.000 2.359 383 R HA 0.378 4.717 4.340 -0.001 0.000 0.231 383 R C -0.386 175.893 176.300 -0.035 0.000 0.913 383 R CA -0.024 56.035 56.100 -0.068 0.000 1.075 383 R CB 0.112 30.370 30.300 -0.069 0.000 1.087 383 R HN 0.423 nan 8.270 nan 0.000 0.515 384 I N 0.177 120.732 120.570 -0.025 0.000 2.918 384 I HA 0.251 4.420 4.170 -0.001 0.000 0.316 384 I C 0.330 176.451 176.117 0.008 0.000 1.001 384 I CA -0.665 60.635 61.300 -0.001 0.000 1.142 384 I CB 1.279 39.289 38.000 0.016 0.000 1.356 384 I HN -0.024 nan 8.210 nan 0.000 0.524 385 Q N 0.000 119.806 119.800 0.011 0.000 2.315 385 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 385 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 385 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481