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 2wh2_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.635 176.600 0.058 0.000 0.988 18 K CA 0.000 56.296 56.287 0.015 0.000 0.838 18 K CB 0.000 32.504 32.500 0.007 0.000 1.064 19 V N 1.942 121.920 119.914 0.108 0.000 0.484 19 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 19 V C -0.252 176.042 176.094 0.332 0.000 2.388 19 V CA 1.931 64.361 62.300 0.216 0.000 3.640 19 V CB -1.873 30.148 31.823 0.330 0.000 0.922 19 V HN 0.935 nan 8.190 nan 0.000 0.967 20 Y N -1.301 119.004 120.300 0.007 0.000 2.982 20 Y HA 0.597 5.147 4.550 -0.000 0.000 0.312 20 Y C 0.307 176.213 175.900 0.009 0.000 1.601 20 Y CA -0.340 57.765 58.100 0.008 0.000 1.092 20 Y CB 0.274 38.738 38.460 0.008 0.000 1.918 20 Y HN 0.352 nan 8.280 nan 0.000 0.425 21 T N 1.900 116.433 114.554 -0.036 0.000 3.738 21 T HA 0.220 4.570 4.350 -0.000 0.000 0.231 21 T C 0.092 174.559 174.700 -0.389 0.000 0.967 21 T CA -0.261 61.758 62.100 -0.135 0.000 1.227 21 T CB -1.576 67.297 68.868 0.008 0.000 1.136 21 T HN 0.441 nan 8.240 nan 0.000 0.807 22 I N 3.463 123.762 120.570 -0.453 0.000 2.691 22 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 22 I C 0.700 176.685 176.117 -0.220 0.000 1.143 22 I CA 0.112 61.148 61.300 -0.441 0.000 1.364 22 I CB -0.300 37.524 38.000 -0.294 0.000 1.435 22 I HN 0.599 nan 8.210 nan 0.000 0.551 23 D N 4.246 124.539 120.400 -0.179 0.000 2.340 23 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 23 D C 1.165 177.433 176.300 -0.054 0.000 1.081 23 D CA 0.442 54.396 54.000 -0.077 0.000 0.842 23 D CB 0.591 41.373 40.800 -0.030 0.000 0.934 23 D HN 0.502 nan 8.370 nan 0.000 0.511 24 E N 0.072 120.227 120.200 -0.075 0.000 2.558 24 E HA 0.245 4.595 4.350 -0.000 0.000 0.205 24 E C 0.452 177.029 176.600 -0.038 0.000 1.006 24 E CA -0.157 56.219 56.400 -0.039 0.000 0.961 24 E CB 0.371 30.058 29.700 -0.022 0.000 1.044 24 E HN 0.027 nan 8.360 nan 0.000 0.465 25 A N -0.033 122.757 122.820 -0.049 0.000 2.594 25 A HA 0.648 4.968 4.320 -0.000 0.000 0.287 25 A C 0.643 178.212 177.584 -0.026 0.000 1.227 25 A CA 0.187 52.201 52.037 -0.038 0.000 0.952 25 A CB 0.296 19.266 19.000 -0.050 0.000 1.161 25 A HN 0.156 nan 8.150 nan 0.000 0.524 26 A N 1.329 124.137 122.820 -0.021 0.000 3.064 26 A HA 0.593 4.913 4.320 -0.000 0.000 0.339 26 A C 0.307 177.889 177.584 -0.002 0.000 1.078 26 A CA -0.646 51.385 52.037 -0.011 0.000 0.869 26 A CB -0.148 18.845 19.000 -0.011 0.000 1.067 26 A HN 0.648 nan 8.150 nan 0.000 0.480 35 A N 0.483 123.320 122.820 0.029 0.000 1.704 35 A HA 0.730 5.050 4.320 -0.000 0.000 0.211 35 A C 0.580 178.188 177.584 0.040 0.000 1.792 35 A CA 0.337 52.391 52.037 0.028 0.000 1.264 35 A CB 0.392 19.404 19.000 0.020 0.000 1.235 35 A HN 0.304 nan 8.150 nan 0.000 0.440 36 K N -1.040 119.395 120.400 0.057 0.000 1.884 36 K HA 0.516 4.836 4.320 -0.000 0.000 0.250 36 K C -0.922 175.777 176.600 0.165 0.000 1.009 36 K CA -0.979 55.361 56.287 0.089 0.000 0.925 36 K CB 0.090 32.637 32.500 0.078 0.000 1.839 36 K HN 0.117 nan 8.250 nan 0.000 0.735 37 F N 3.268 123.214 119.950 -0.007 0.000 2.556 37 F HA 0.092 4.619 4.527 -0.000 0.000 0.344 37 F C -0.275 175.519 175.800 -0.010 0.000 1.255 37 F CA -0.587 57.407 58.000 -0.010 0.000 1.091 37 F CB 0.105 39.098 39.000 -0.011 0.000 1.325 37 F HN 0.393 nan 8.300 nan 0.000 0.627 38 D N 6.176 126.659 120.400 0.138 0.000 3.797 38 D HA -0.165 4.475 4.640 -0.000 0.000 0.274 38 D C 0.650 176.775 176.300 -0.291 0.000 1.541 38 D CA 0.976 54.945 54.000 -0.052 0.000 1.311 38 D CB 0.216 41.027 40.800 0.018 0.000 1.237 38 D HN 0.763 nan 8.370 nan 0.000 0.657 39 E N -0.452 119.566 120.200 -0.304 0.000 2.453 39 E HA -0.051 4.299 4.350 -0.000 0.000 0.211 39 E C 1.730 178.227 176.600 -0.173 0.000 0.897 39 E CA -0.020 56.174 56.400 -0.343 0.000 1.063 39 E CB 0.366 29.825 29.700 -0.403 0.000 1.080 39 E HN 0.146 nan 8.360 nan 0.000 0.512 40 T N 1.395 115.884 114.554 -0.107 0.000 3.025 40 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 40 T C 1.011 175.693 174.700 -0.031 0.000 1.126 40 T CA 0.336 62.405 62.100 -0.052 0.000 1.105 40 T CB -0.482 68.374 68.868 -0.020 0.000 0.884 40 T HN 0.068 nan 8.240 nan 0.000 0.522 41 V N 0.602 120.485 119.914 -0.051 0.000 2.673 41 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 41 V C -0.161 175.890 176.094 -0.072 0.000 1.046 41 V CA -0.629 61.656 62.300 -0.026 0.000 1.126 41 V CB 0.449 32.247 31.823 -0.042 0.000 0.934 41 V HN 0.427 nan 8.190 nan 0.000 0.487 42 E N 2.706 122.844 120.200 -0.103 0.000 2.446 42 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 42 E C -1.451 174.871 176.600 -0.462 0.000 0.955 42 E CA -1.092 55.082 56.400 -0.377 0.000 0.842 42 E CB 2.482 31.775 29.700 -0.678 0.000 1.504 42 E HN 0.462 nan 8.360 nan 0.000 0.438 43 V N 2.261 121.876 119.914 -0.499 0.000 2.271 43 V HA 0.178 4.298 4.120 -0.000 0.000 0.259 43 V C -1.360 174.597 176.094 -0.227 0.000 1.030 43 V CA -0.692 61.459 62.300 -0.248 0.000 0.957 43 V CB -0.594 31.157 31.823 -0.120 0.000 1.186 43 V HN 0.527 nan 8.190 nan 0.000 0.471 44 H N 1.679 120.741 119.070 -0.013 0.000 2.911 44 H HA 0.781 5.337 4.556 -0.000 0.000 0.273 44 H C 0.316 175.638 175.328 -0.010 0.000 1.157 44 H CA 0.062 56.103 56.048 -0.012 0.000 1.402 44 H CB 0.598 30.353 29.762 -0.012 0.000 1.463 44 H HN 0.595 nan 8.280 nan 0.000 0.475 45 A N 2.616 125.490 122.820 0.089 0.000 2.344 45 A HA 0.741 5.061 4.320 -0.000 0.000 0.307 45 A C -0.451 177.157 177.584 0.040 0.000 1.151 45 A CA -0.990 51.080 52.037 0.055 0.000 0.842 45 A CB 1.277 20.295 19.000 0.030 0.000 1.350 45 A HN 0.457 nan 8.150 nan 0.000 0.459 46 K N 0.947 121.363 120.400 0.026 0.000 2.675 46 K HA 0.467 4.787 4.320 -0.000 0.000 0.224 46 K C -0.664 175.943 176.600 0.012 0.000 1.003 46 K CA -0.344 55.954 56.287 0.018 0.000 1.034 46 K CB -0.034 32.475 32.500 0.015 0.000 1.218 46 K HN 0.764 nan 8.250 nan 0.000 0.507 47 L N -0.051 121.178 121.223 0.010 0.000 2.783 47 L HA 0.815 5.155 4.340 -0.000 0.000 0.205 47 L C 0.865 177.738 176.870 0.005 0.000 1.985 47 L CA -0.950 53.894 54.840 0.007 0.000 2.546 47 L CB -0.715 41.348 42.059 0.006 0.000 2.829 47 L HN 0.467 nan 8.230 nan 0.000 0.614 48 G N 0.175 108.977 108.800 0.004 0.000 2.638 48 G HA2 0.015 3.975 3.960 -0.000 0.000 0.227 48 G HA3 0.015 3.975 3.960 -0.000 0.000 0.227 48 G C -0.537 174.365 174.900 0.003 0.000 1.096 48 G CA 0.482 45.584 45.100 0.003 0.000 0.866 48 G HN 0.552 nan 8.290 nan 0.000 0.493 49 I N -0.273 120.298 120.570 0.003 0.000 3.775 49 I HA 0.435 4.605 4.170 -0.000 0.000 0.272 49 I C 0.051 176.169 176.117 0.002 0.000 1.292 49 I CA -1.138 60.163 61.300 0.002 0.000 1.050 49 I CB 1.696 39.697 38.000 0.002 0.000 1.422 49 I HN 0.581 nan 8.210 nan 0.000 0.561 50 D N 2.915 123.316 120.400 0.001 0.000 2.514 50 D HA 0.276 4.916 4.640 -0.000 0.000 0.267 50 D C -2.639 173.662 176.300 0.001 0.000 1.165 50 D CA -1.480 52.521 54.000 0.001 0.000 0.958 50 D CB 0.059 40.859 40.800 0.001 0.000 0.992 50 D HN 0.272 nan 8.370 nan 0.000 0.506 51 P HA 0.326 nan 4.420 nan 0.000 0.295 51 P C 0.251 177.551 177.300 0.001 0.000 1.354 51 P CA -0.253 62.848 63.100 0.001 0.000 0.814 51 P CB 1.654 33.355 31.700 0.001 0.000 0.935 52 R N 1.670 122.171 120.500 0.001 0.000 4.087 52 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 52 R C 0.061 176.361 176.300 0.000 0.000 0.242 52 R CA 0.974 57.074 56.100 0.000 0.000 0.872 52 R CB -1.419 28.882 30.300 0.000 0.000 1.030 52 R HN 0.534 nan 8.270 nan 0.000 0.545 53 R N 1.876 122.377 120.500 0.000 0.000 2.937 53 R HA 0.420 4.760 4.340 -0.000 0.000 0.264 53 R C -0.781 175.519 176.300 0.000 0.000 1.334 53 R CA 0.234 56.334 56.100 0.000 0.000 1.516 53 R CB 1.199 31.500 30.300 0.000 0.000 1.187 53 R HN 0.568 nan 8.270 nan 0.000 0.609 54 S N 0.183 115.883 115.700 0.000 0.000 2.656 54 S HA 0.457 4.927 4.470 -0.000 0.000 0.265 54 S C -1.760 172.840 174.600 0.000 0.000 1.132 54 S CA -1.041 57.159 58.200 0.000 0.000 0.819 54 S CB 2.108 65.308 63.200 0.000 0.000 1.119 54 S HN 0.458 nan 8.310 nan 0.000 0.476 55 D N -0.597 119.803 120.400 0.000 0.000 2.809 55 D HA 0.389 5.029 4.640 -0.000 0.000 0.336 55 D C -1.537 174.763 176.300 0.000 0.000 1.367 55 D CA -0.574 53.426 54.000 0.000 0.000 0.815 55 D CB 0.742 41.542 40.800 0.000 0.000 1.381 55 D HN 0.849 nan 8.370 nan 0.000 0.471 56 Q N -0.060 119.740 119.800 0.000 0.000 2.458 56 Q HA 0.703 5.043 4.340 -0.000 0.000 0.282 56 Q C -1.093 174.907 176.000 -0.001 0.000 1.106 56 Q CA -0.813 54.990 55.803 -0.000 0.000 0.814 56 Q CB 2.470 31.208 28.738 0.000 0.000 1.425 56 Q HN 0.448 nan 8.270 nan 0.000 0.437 57 N N 0.766 119.465 118.700 -0.002 0.000 4.296 57 N HA 0.103 4.843 4.740 -0.000 0.000 0.183 57 N C -0.707 174.801 175.510 -0.003 0.000 1.159 57 N CA 0.061 53.110 53.050 -0.002 0.000 0.980 57 N CB 1.424 39.910 38.487 -0.002 0.000 1.621 57 N HN 0.707 nan 8.380 nan 0.000 0.861 58 V N 1.576 121.487 119.914 -0.004 0.000 3.960 58 V HA 0.523 4.643 4.120 -0.000 0.000 0.274 58 V C 0.563 176.654 176.094 -0.005 0.000 0.973 58 V CA -0.000 62.297 62.300 -0.005 0.000 0.981 58 V CB 0.074 31.892 31.823 -0.008 0.000 1.222 58 V HN 0.611 nan 8.190 nan 0.000 0.437 59 R N 0.214 120.711 120.500 -0.005 0.000 2.670 59 R HA 0.543 4.883 4.340 -0.000 0.000 0.289 59 R C 0.064 176.361 176.300 -0.005 0.000 0.965 59 R CA -0.259 55.839 56.100 -0.004 0.000 0.899 59 R CB 0.549 30.847 30.300 -0.003 0.000 1.173 59 R HN 1.069 nan 8.270 nan 0.000 0.456 60 G N 1.979 110.777 108.800 -0.004 0.000 2.195 60 G HA2 0.169 4.129 3.960 -0.000 0.000 0.264 60 G HA3 0.169 4.129 3.960 -0.000 0.000 0.264 60 G C 0.263 175.161 174.900 -0.003 0.000 1.148 60 G CA 0.701 45.799 45.100 -0.004 0.000 1.023 60 G HN 0.972 nan 8.290 nan 0.000 0.429 61 T N -0.870 113.681 114.554 -0.005 0.000 2.713 61 T HA -0.229 4.121 4.350 -0.000 0.000 0.482 61 T C 0.984 175.682 174.700 -0.003 0.000 0.789 61 T CA 0.457 62.555 62.100 -0.004 0.000 2.526 61 T CB -1.950 66.918 68.868 -0.001 0.000 1.658 61 T HN 0.678 nan 8.240 nan 0.000 0.523 62 V N 2.073 121.984 119.914 -0.005 0.000 2.403 62 V HA 0.140 4.260 4.120 -0.000 0.000 0.228 62 V C 2.110 178.201 176.094 -0.005 0.000 1.082 62 V CA 1.351 63.649 62.300 -0.005 0.000 1.073 62 V CB -0.443 31.376 31.823 -0.006 0.000 0.696 62 V HN 0.892 nan 8.190 nan 0.000 0.485 63 S N -1.867 113.829 115.700 -0.006 0.000 4.149 63 S HA 0.597 5.067 4.470 -0.000 0.000 0.195 63 S C -0.612 173.984 174.600 -0.007 0.000 1.092 63 S CA -0.163 58.033 58.200 -0.007 0.000 1.650 63 S CB 0.637 63.831 63.200 -0.009 0.000 1.076 63 S HN 0.288 nan 8.310 nan 0.000 0.805 64 L N 2.775 123.993 121.223 -0.009 0.000 2.263 64 L HA -0.063 4.277 4.340 -0.000 0.000 0.574 64 L C -2.138 174.725 176.870 -0.013 0.000 1.000 64 L CA -0.132 54.704 54.840 -0.006 0.000 1.256 64 L CB -0.871 41.189 42.059 0.002 0.000 1.933 64 L HN 0.419 nan 8.230 nan 0.000 0.985 65 P HA -0.115 nan 4.420 nan 0.000 0.212 65 P C 0.791 178.030 177.300 -0.102 0.000 1.178 65 P CA 1.095 64.133 63.100 -0.102 0.000 0.915 65 P CB -0.018 31.579 31.700 -0.172 0.000 0.788 66 H N -1.410 117.664 119.070 0.006 0.000 2.603 66 H HA 0.360 4.916 4.556 -0.000 0.000 0.370 66 H C 1.467 176.799 175.328 0.006 0.000 1.225 66 H CA 1.022 57.077 56.048 0.011 0.000 1.410 66 H CB 0.919 30.690 29.762 0.014 0.000 1.495 66 H HN 0.218 nan 8.280 nan 0.000 0.602 67 G N -0.270 108.632 108.800 0.171 0.000 2.535 67 G HA2 0.104 4.064 3.960 -0.000 0.000 0.191 67 G HA3 0.104 4.064 3.960 -0.000 0.000 0.191 67 G C 0.555 175.494 174.900 0.065 0.000 1.242 67 G CA 0.080 45.231 45.100 0.085 0.000 0.797 67 G HN 0.613 nan 8.290 nan 0.000 0.863 68 L N -0.354 120.919 121.223 0.083 0.000 5.081 68 L HA -0.198 4.142 4.340 -0.000 0.000 0.423 68 L C 1.384 178.308 176.870 0.091 0.000 1.019 68 L CA 0.385 55.276 54.840 0.086 0.000 1.223 68 L CB -1.738 40.354 42.059 0.056 0.000 1.940 68 L HN 0.959 nan 8.230 nan 0.000 0.675 69 G N 0.938 109.780 108.800 0.070 0.000 2.325 69 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.274 69 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.274 69 G C 0.718 175.653 174.900 0.058 0.000 0.921 69 G CA 0.758 45.893 45.100 0.059 0.000 1.340 69 G HN 0.300 nan 8.290 nan 0.000 0.447 70 K N 0.038 120.466 120.400 0.046 0.000 3.018 70 K HA 0.315 4.635 4.320 -0.000 0.000 0.341 70 K C 0.930 177.553 176.600 0.039 0.000 1.018 70 K CA -0.119 56.193 56.287 0.042 0.000 1.146 70 K CB 0.092 32.605 32.500 0.023 0.000 1.160 70 K HN 0.438 nan 8.250 nan 0.000 0.471 71 Q N 0.717 120.537 119.800 0.033 0.000 2.805 71 Q HA 0.209 4.549 4.340 -0.000 0.000 0.360 71 Q C -1.444 174.575 176.000 0.032 0.000 0.832 71 Q CA -0.175 55.650 55.803 0.036 0.000 1.020 71 Q CB 0.159 28.919 28.738 0.037 0.000 1.444 71 Q HN 0.300 nan 8.270 nan 0.000 0.391 72 V N 1.754 121.685 119.914 0.028 0.000 2.790 72 V HA -0.135 3.985 4.120 -0.000 0.000 0.304 72 V C 0.785 176.900 176.094 0.035 0.000 1.142 72 V CA 1.039 63.353 62.300 0.024 0.000 1.282 72 V CB 0.391 32.228 31.823 0.023 0.000 0.877 72 V HN 0.509 nan 8.190 nan 0.000 0.504 73 R N 2.593 123.108 120.500 0.025 0.000 3.130 73 R HA 0.329 4.669 4.340 -0.000 0.000 0.348 73 R C -0.627 175.696 176.300 0.038 0.000 1.241 73 R CA -0.468 55.654 56.100 0.036 0.000 1.141 73 R CB 0.741 31.036 30.300 -0.008 0.000 1.453 73 R HN 0.572 nan 8.270 nan 0.000 0.590 74 V N 1.953 121.890 119.914 0.038 0.000 2.678 74 V HA -0.153 3.967 4.120 -0.000 0.000 0.304 74 V C 1.023 177.140 176.094 0.039 0.000 1.086 74 V CA 0.674 62.993 62.300 0.031 0.000 1.246 74 V CB 0.354 32.194 31.823 0.028 0.000 0.861 74 V HN 0.536 nan 8.190 nan 0.000 0.491 75 L N 6.262 127.503 121.223 0.029 0.000 2.934 75 L HA 0.465 4.805 4.340 -0.000 0.000 0.233 75 L C 1.212 178.097 176.870 0.025 0.000 1.358 75 L CA -0.234 54.625 54.840 0.031 0.000 1.233 75 L CB -0.370 41.702 42.059 0.021 0.000 1.594 75 L HN 0.814 nan 8.230 nan 0.000 0.439 76 A N 0.866 123.702 122.820 0.027 0.000 2.591 76 A HA -0.111 4.209 4.320 -0.000 0.000 0.244 76 A C 1.226 178.820 177.584 0.017 0.000 1.031 76 A CA 0.104 52.153 52.037 0.020 0.000 0.767 76 A CB -0.047 18.965 19.000 0.020 0.000 0.942 76 A HN 0.512 nan 8.150 nan 0.000 0.514 77 I N 2.821 123.399 120.570 0.013 0.000 3.493 77 I HA -0.046 4.124 4.170 -0.000 0.000 0.311 77 I C 1.557 177.679 176.117 0.009 0.000 1.210 77 I CA 0.712 62.019 61.300 0.011 0.000 1.210 77 I CB -1.462 36.543 38.000 0.008 0.000 0.993 77 I HN 0.659 nan 8.210 nan 0.000 0.539 78 A N 1.157 123.983 122.820 0.010 0.000 3.017 78 A HA -0.013 4.307 4.320 -0.000 0.000 0.283 78 A C 1.647 179.234 177.584 0.006 0.000 1.892 78 A CA -0.043 51.999 52.037 0.007 0.000 1.469 78 A CB -0.503 18.501 19.000 0.006 0.000 0.999 78 A HN 0.434 nan 8.150 nan 0.000 0.605 79 K N 0.768 121.171 120.400 0.006 0.000 2.081 79 K HA -0.300 4.020 4.320 -0.000 0.000 0.222 79 K C 1.495 178.097 176.600 0.004 0.000 1.055 79 K CA 2.290 58.580 56.287 0.005 0.000 0.954 79 K CB -0.043 32.459 32.500 0.004 0.000 0.732 79 K HN 0.828 nan 8.250 nan 0.000 0.458 80 G N -1.325 107.475 108.800 0.002 0.000 4.251 80 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.147 80 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.147 80 G C 0.015 174.913 174.900 -0.003 0.000 1.014 80 G CA -0.405 44.694 45.100 -0.001 0.000 0.831 80 G HN 0.154 nan 8.290 nan 0.000 0.539 81 E N 0.728 120.927 120.200 -0.002 0.000 2.304 81 E HA 0.237 4.587 4.350 -0.000 0.000 0.212 81 E C -0.230 176.367 176.600 -0.004 0.000 1.185 81 E CA 0.150 56.548 56.400 -0.004 0.000 1.326 81 E CB 0.083 29.782 29.700 -0.002 0.000 1.283 81 E HN 0.275 nan 8.360 nan 0.000 0.440 82 K N 0.896 121.293 120.400 -0.005 0.000 3.394 82 K HA 0.223 4.543 4.320 -0.000 0.000 0.175 82 K C -0.012 176.582 176.600 -0.010 0.000 1.047 82 K CA -0.087 56.197 56.287 -0.005 0.000 0.814 82 K CB 0.806 33.305 32.500 -0.002 0.000 0.803 82 K HN 0.031 nan 8.250 nan 0.000 0.522 83 I N 0.468 121.029 120.570 -0.015 0.000 4.057 83 I HA 0.052 4.222 4.170 -0.000 0.000 0.334 83 I C 0.503 176.603 176.117 -0.028 0.000 1.308 83 I CA 0.467 61.752 61.300 -0.025 0.000 1.125 83 I CB 0.282 38.265 38.000 -0.027 0.000 1.034 83 I HN 0.072 nan 8.210 nan 0.000 0.401 84 K N 0.416 120.804 120.400 -0.020 0.000 2.387 84 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 84 K C 1.025 177.616 176.600 -0.014 0.000 1.030 84 K CA 0.177 56.453 56.287 -0.018 0.000 1.099 84 K CB 0.677 33.169 32.500 -0.014 0.000 0.863 84 K HN 0.156 nan 8.250 nan 0.000 0.529 85 E N -1.037 119.155 120.200 -0.012 0.000 2.652 85 E HA 0.188 4.538 4.350 -0.000 0.000 0.197 85 E C 0.915 177.512 176.600 -0.005 0.000 0.936 85 E CA 0.315 56.711 56.400 -0.007 0.000 1.638 85 E CB 0.537 30.234 29.700 -0.005 0.000 1.884 85 E HN 0.151 nan 8.360 nan 0.000 1.005 86 A N 1.120 123.936 122.820 -0.006 0.000 2.251 86 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 86 A C 1.380 178.963 177.584 -0.001 0.000 1.187 86 A CA 0.474 52.511 52.037 -0.000 0.000 0.823 86 A CB -0.106 18.896 19.000 0.002 0.000 0.846 86 A HN 0.067 nan 8.150 nan 0.000 0.486 87 E N -0.345 119.847 120.200 -0.014 0.000 2.481 87 E HA 0.066 4.416 4.350 -0.000 0.000 0.198 87 E C -0.413 176.179 176.600 -0.012 0.000 1.027 87 E CA 0.150 56.535 56.400 -0.024 0.000 0.900 87 E CB 0.334 29.995 29.700 -0.064 0.000 0.993 87 E HN 0.660 nan 8.360 nan 0.000 0.482 88 E N -0.024 120.174 120.200 -0.004 0.000 4.170 88 E HA 0.302 4.652 4.350 -0.000 0.000 0.199 88 E C -0.625 175.979 176.600 0.006 0.000 1.080 88 E CA -0.122 56.279 56.400 0.002 0.000 1.446 88 E CB 1.647 31.344 29.700 -0.004 0.000 1.170 88 E HN 0.097 nan 8.360 nan 0.000 0.429 89 A N -0.054 122.772 122.820 0.010 0.000 2.716 89 A HA 0.547 4.867 4.320 -0.000 0.000 0.197 89 A C 0.849 178.441 177.584 0.014 0.000 1.118 89 A CA 0.171 52.214 52.037 0.011 0.000 1.293 89 A CB 0.113 19.117 19.000 0.007 0.000 1.198 89 A HN 0.403 nan 8.150 nan 0.000 0.506 90 G N -1.474 107.337 108.800 0.019 0.000 3.033 90 G HA2 0.499 4.459 3.960 -0.000 0.000 0.208 90 G HA3 0.499 4.459 3.960 -0.000 0.000 0.208 90 G C 0.203 175.120 174.900 0.030 0.000 1.006 90 G CA 0.674 45.787 45.100 0.022 0.000 0.808 90 G HN 1.938 nan 8.290 nan 0.000 0.499 91 A N 0.733 123.573 122.820 0.035 0.000 2.486 91 A HA 0.656 4.976 4.320 -0.000 0.000 0.300 91 A C 0.393 178.016 177.584 0.066 0.000 1.048 91 A CA 0.534 52.603 52.037 0.053 0.000 0.696 91 A CB 1.247 20.278 19.000 0.051 0.000 1.278 91 A HN 0.344 nan 8.150 nan 0.000 0.405 92 D N -0.149 120.322 120.400 0.118 0.000 2.366 92 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 92 D C -0.747 175.657 176.300 0.173 0.000 1.022 92 D CA 0.824 54.913 54.000 0.149 0.000 0.868 92 D CB 0.203 41.132 40.800 0.216 0.000 0.953 92 D HN 0.390 nan 8.370 nan 0.000 0.514 93 Y N 0.864 121.167 120.300 0.004 0.000 2.322 93 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 93 Y C -0.573 175.329 175.900 0.003 0.000 1.027 93 Y CA -1.331 56.771 58.100 0.003 0.000 1.179 93 Y CB 2.335 40.797 38.460 0.003 0.000 1.136 93 Y HN -0.111 nan 8.280 nan 0.000 0.449 94 V N 1.301 121.255 119.914 0.066 0.000 2.327 94 V HA 0.717 4.837 4.120 -0.000 0.000 0.272 94 V C 0.603 176.717 176.094 0.033 0.000 1.019 94 V CA -0.090 62.239 62.300 0.049 0.000 0.814 94 V CB 0.740 32.575 31.823 0.020 0.000 1.040 94 V HN 0.811 nan 8.190 nan 0.000 0.440 95 G N 3.508 112.341 108.800 0.055 0.000 2.770 95 G HA2 0.496 4.456 3.960 -0.000 0.000 0.212 95 G HA3 0.496 4.456 3.960 -0.000 0.000 0.212 95 G C 0.779 175.692 174.900 0.022 0.000 1.357 95 G CA 1.075 46.199 45.100 0.040 0.000 0.837 95 G HN 1.916 nan 8.290 nan 0.000 0.610 96 G N -1.735 107.078 108.800 0.022 0.000 2.320 96 G HA2 0.082 4.042 3.960 -0.000 0.000 0.274 96 G HA3 0.082 4.042 3.960 -0.000 0.000 0.274 96 G C -0.173 174.735 174.900 0.013 0.000 1.324 96 G CA 0.075 45.183 45.100 0.014 0.000 0.957 96 G HN 0.241 nan 8.290 nan 0.000 0.481 97 E N 0.321 120.527 120.200 0.009 0.000 2.405 97 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 97 E C 1.341 177.947 176.600 0.009 0.000 1.149 97 E CA 0.519 56.925 56.400 0.008 0.000 0.933 97 E CB 0.145 29.848 29.700 0.006 0.000 1.028 97 E HN 0.576 nan 8.360 nan 0.000 0.487 98 E N 0.249 120.456 120.200 0.011 0.000 2.099 98 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 98 E C 1.725 178.333 176.600 0.013 0.000 0.962 98 E CA 0.285 56.692 56.400 0.011 0.000 0.826 98 E CB 0.109 29.816 29.700 0.012 0.000 0.788 98 E HN 0.246 nan 8.360 nan 0.000 0.461 99 I N 2.164 122.744 120.570 0.016 0.000 3.102 99 I HA -0.210 3.960 4.170 -0.000 0.000 0.278 99 I C 1.853 177.977 176.117 0.012 0.000 1.316 99 I CA 0.230 61.540 61.300 0.017 0.000 1.425 99 I CB -0.384 37.629 38.000 0.022 0.000 1.073 99 I HN 0.168 nan 8.210 nan 0.000 0.503 100 I N 0.841 121.418 120.570 0.010 0.000 2.151 100 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 100 I C 1.503 177.624 176.117 0.007 0.000 1.080 100 I CA 2.061 63.366 61.300 0.008 0.000 1.339 100 I CB -0.654 37.350 38.000 0.007 0.000 1.039 100 I HN 0.488 nan 8.210 nan 0.000 0.409 101 Q N -1.205 118.600 119.800 0.007 0.000 2.040 101 Q HA 0.116 4.456 4.340 -0.000 0.000 0.240 101 Q C 0.831 176.836 176.000 0.007 0.000 0.844 101 Q CA 0.127 55.934 55.803 0.007 0.000 1.003 101 Q CB 0.538 29.279 28.738 0.005 0.000 1.281 101 Q HN 0.419 nan 8.270 nan 0.000 0.402 102 K N -0.081 120.325 120.400 0.009 0.000 2.410 102 K HA 0.469 4.789 4.320 -0.000 0.000 0.200 102 K C 0.965 177.572 176.600 0.012 0.000 1.023 102 K CA 0.978 57.271 56.287 0.010 0.000 1.149 102 K CB -0.085 32.422 32.500 0.012 0.000 0.859 102 K HN 0.326 nan 8.250 nan 0.000 0.514 103 I N -2.860 117.717 120.570 0.010 0.000 4.661 103 I HA 0.498 4.668 4.170 -0.000 0.000 0.372 103 I C 1.932 178.053 176.117 0.007 0.000 1.209 103 I CA 0.469 61.776 61.300 0.010 0.000 1.313 103 I CB -0.360 37.647 38.000 0.013 0.000 1.949 103 I HN 0.339 nan 8.210 nan 0.000 0.651 104 L N -0.487 120.740 121.223 0.006 0.000 2.749 104 L HA 0.514 4.854 4.340 -0.000 0.000 0.245 104 L C 0.815 177.688 176.870 0.004 0.000 1.156 104 L CA 1.920 56.763 54.840 0.005 0.000 0.890 104 L CB -2.174 39.887 42.059 0.004 0.000 1.036 104 L HN 1.102 nan 8.230 nan 0.000 0.441 105 D N -1.102 119.301 120.400 0.005 0.000 2.613 105 D HA 0.581 5.221 4.640 -0.000 0.000 0.312 105 D C 0.365 176.667 176.300 0.004 0.000 1.202 105 D CA 0.490 54.493 54.000 0.004 0.000 0.825 105 D CB 0.504 41.306 40.800 0.004 0.000 1.113 105 D HN 1.002 nan 8.370 nan 0.000 0.502 106 G N -2.084 106.718 108.800 0.003 0.000 2.570 106 G HA2 0.572 4.532 3.960 -0.000 0.000 0.310 106 G HA3 0.572 4.532 3.960 -0.000 0.000 0.310 106 G C -0.169 174.732 174.900 0.002 0.000 1.266 106 G CA 0.477 45.578 45.100 0.003 0.000 0.825 106 G HN 1.166 nan 8.290 nan 0.000 0.483 107 W N -2.293 119.007 121.300 0.001 0.000 1.780 107 W HA 0.616 5.276 4.660 -0.000 0.000 0.256 107 W C 0.934 177.451 176.519 -0.002 0.000 0.844 107 W CA 1.304 58.649 57.345 -0.001 0.000 1.227 107 W CB -0.492 28.967 29.460 -0.001 0.000 1.006 107 W HN 1.522 nan 8.180 nan 0.000 0.493 108 M N -0.574 119.025 119.600 -0.003 0.000 2.227 108 M HA 0.417 4.897 4.480 -0.000 0.000 0.422 108 M C 0.693 176.989 176.300 -0.006 0.000 0.947 108 M CA 1.837 57.134 55.300 -0.006 0.000 1.034 108 M CB -0.750 31.847 32.600 -0.006 0.000 2.060 108 M HN 0.533 nan 8.290 nan 0.000 0.689 109 D N -0.328 120.070 120.400 -0.002 0.000 2.589 109 D HA 0.615 5.255 4.640 -0.000 0.000 0.262 109 D C 1.411 177.711 176.300 -0.000 0.000 1.410 109 D CA 1.305 55.305 54.000 0.000 0.000 1.044 109 D CB -1.112 39.692 40.800 0.007 0.000 1.016 109 D HN 1.720 nan 8.370 nan 0.000 0.349 120 M N 1.401 121.005 119.600 0.007 0.000 3.402 120 M HA 0.774 5.254 4.480 -0.000 0.000 0.372 120 M C 0.712 177.017 176.300 0.008 0.000 1.610 120 M CA 0.177 55.481 55.300 0.008 0.000 0.650 120 M CB 0.369 32.971 32.600 0.004 0.000 1.421 120 M HN 2.622 nan 8.290 nan 0.000 0.493 121 G N 1.721 110.527 108.800 0.010 0.000 2.198 121 G HA2 0.466 4.426 3.960 -0.000 0.000 0.280 121 G HA3 0.466 4.426 3.960 -0.000 0.000 0.280 121 G C 0.414 175.318 174.900 0.008 0.000 0.954 121 G CA 0.598 45.703 45.100 0.009 0.000 1.281 121 G HN 1.995 nan 8.290 nan 0.000 0.373 122 A N 2.882 125.705 122.820 0.006 0.000 2.260 122 A HA 0.772 5.092 4.320 -0.000 0.000 0.312 122 A C 0.827 178.414 177.584 0.005 0.000 1.321 122 A CA -0.021 52.019 52.037 0.005 0.000 0.928 122 A CB 0.290 19.292 19.000 0.004 0.000 1.158 122 A HN 1.999 nan 8.150 nan 0.000 0.542 123 V N 2.995 122.912 119.914 0.005 0.000 3.393 123 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 123 V C 1.284 177.380 176.094 0.003 0.000 1.204 123 V CA 1.329 63.632 62.300 0.004 0.000 1.323 123 V CB -0.223 31.603 31.823 0.004 0.000 1.017 123 V HN 1.157 nan 8.190 nan 0.000 0.511 124 G N 0.598 109.400 108.800 0.003 0.000 3.311 124 G HA2 0.658 4.618 3.960 -0.000 0.000 0.169 124 G HA3 0.658 4.618 3.960 -0.000 0.000 0.169 124 G C 0.887 175.788 174.900 0.002 0.000 1.852 124 G CA 1.581 46.682 45.100 0.002 0.000 1.010 124 G HN 2.870 nan 8.290 nan 0.000 0.530 125 S N -2.572 113.129 115.700 0.002 0.000 3.514 125 S HA 0.310 4.780 4.470 -0.000 0.000 0.634 125 S C 1.145 175.746 174.600 0.001 0.000 2.489 125 S CA 2.360 60.561 58.200 0.002 0.000 2.771 125 S CB -1.422 61.779 63.200 0.002 0.000 0.328 125 S HN 1.949 nan 8.310 nan 0.000 1.714 126 K N -1.236 119.165 120.400 0.001 0.000 2.533 126 K HA 0.833 5.153 4.320 -0.000 0.000 0.202 126 K C 0.703 177.304 176.600 0.001 0.000 1.096 126 K CA 1.284 57.572 56.287 0.001 0.000 1.056 126 K CB -0.448 32.053 32.500 0.001 0.000 0.890 126 K HN 2.352 nan 8.250 nan 0.000 0.552 127 L N 1.256 122.480 121.223 0.002 0.000 2.407 127 L HA 0.738 5.078 4.340 -0.000 0.000 0.282 127 L C 1.018 177.889 176.870 0.002 0.000 1.110 127 L CA -0.271 54.570 54.840 0.002 0.000 0.863 127 L CB -0.113 41.947 42.059 0.002 0.000 1.207 127 L HN 0.533 nan 8.230 nan 0.000 0.454 128 G N 2.533 111.333 108.800 0.002 0.000 2.789 128 G HA2 0.433 4.393 3.960 -0.000 0.000 0.281 128 G HA3 0.433 4.393 3.960 -0.000 0.000 0.281 128 G C 0.915 175.817 174.900 0.002 0.000 0.708 128 G CA 0.370 45.471 45.100 0.002 0.000 2.067 128 G HN 1.628 nan 8.290 nan 0.000 0.554 129 R N 0.710 121.212 120.500 0.002 0.000 3.955 129 R HA 0.403 4.743 4.340 -0.000 0.000 0.170 129 R C 0.702 177.003 176.300 0.002 0.000 1.821 129 R CA 0.662 56.763 56.100 0.003 0.000 1.329 129 R CB -1.214 29.088 30.300 0.003 0.000 1.345 129 R HN 1.257 nan 8.270 nan 0.000 0.763 130 I N 0.254 120.825 120.570 0.002 0.000 2.317 130 I HA 0.720 4.890 4.170 -0.000 0.000 0.286 130 I C 1.151 177.269 176.117 0.002 0.000 1.119 130 I CA 0.282 61.583 61.300 0.002 0.000 1.228 130 I CB 0.231 38.232 38.000 0.002 0.000 1.476 130 I HN 1.119 nan 8.210 nan 0.000 0.514 131 L N 2.671 123.896 121.223 0.002 0.000 2.325 131 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 131 L C 1.145 178.017 176.870 0.003 0.000 1.134 131 L CA 0.453 55.294 54.840 0.003 0.000 1.406 131 L CB -0.773 41.288 42.059 0.003 0.000 2.633 131 L HN 1.276 nan 8.230 nan 0.000 0.537 132 G N -0.589 108.214 108.800 0.003 0.000 3.565 132 G HA2 0.706 4.666 3.960 -0.000 0.000 0.346 132 G HA3 0.706 4.666 3.960 -0.000 0.000 0.346 132 G C -0.896 174.007 174.900 0.004 0.000 1.363 132 G CA 0.321 45.423 45.100 0.004 0.000 1.134 132 G HN 1.405 nan 8.290 nan 0.000 0.471 133 P HA 0.133 nan 4.420 nan 0.000 0.535 133 P C 1.001 178.302 177.300 0.001 0.000 0.651 133 P CA 0.809 63.911 63.100 0.002 0.000 2.509 133 P CB -0.622 31.080 31.700 0.003 0.000 1.141 134 R N 0.808 121.308 120.500 0.001 0.000 2.541 134 R HA 0.621 4.961 4.340 -0.000 0.000 0.245 134 R C 0.976 177.277 176.300 0.001 0.000 1.154 134 R CA 1.573 57.673 56.100 0.001 0.000 1.179 134 R CB -0.691 29.610 30.300 0.001 0.000 1.189 134 R HN 1.248 nan 8.270 nan 0.000 0.526 135 G N -2.833 105.968 108.800 0.001 0.000 2.606 135 G HA2 0.748 4.708 3.960 -0.000 0.000 0.300 135 G HA3 0.748 4.708 3.960 -0.000 0.000 0.300 135 G C -1.045 173.856 174.900 0.001 0.000 1.360 135 G CA 0.133 45.234 45.100 0.001 0.000 0.783 135 G HN 1.036 nan 8.290 nan 0.000 0.484 140 P HA 0.892 nan 4.420 nan 0.000 0.535 140 P C -0.424 176.873 177.300 -0.005 0.000 0.734 140 P CA 2.141 65.238 63.100 -0.004 0.000 2.509 140 P CB -0.030 31.667 31.700 -0.005 0.000 1.141 141 K N -0.774 119.623 120.400 -0.004 0.000 2.570 141 K HA 0.890 5.210 4.320 -0.000 0.000 0.256 141 K C -0.938 175.661 176.600 -0.002 0.000 0.939 141 K CA 0.146 56.431 56.287 -0.004 0.000 0.833 141 K CB 1.237 33.734 32.500 -0.006 0.000 1.318 141 K HN 1.815 nan 8.250 nan 0.000 0.433 142 A N 0.511 123.330 122.820 -0.002 0.000 2.573 142 A HA 0.906 5.226 4.320 -0.000 0.000 0.299 142 A C -0.027 177.556 177.584 -0.001 0.000 1.060 142 A CA 0.111 52.148 52.037 -0.000 0.000 0.736 142 A CB 0.817 19.817 19.000 0.000 0.000 1.280 142 A HN 2.181 nan 8.150 nan 0.000 0.401 143 G N -0.815 107.985 108.800 0.000 0.000 2.815 143 G HA2 0.984 4.944 3.960 -0.000 0.000 0.305 143 G HA3 0.984 4.944 3.960 -0.000 0.000 0.305 143 G C 0.078 174.978 174.900 0.001 0.000 1.277 143 G CA 0.835 45.935 45.100 -0.000 0.000 0.795 143 G HN 1.558 nan 8.290 nan 0.000 0.528 144 T N -2.331 112.224 114.554 0.001 0.000 3.057 144 T HA 1.014 5.364 4.350 -0.000 0.000 0.312 144 T C 0.699 175.400 174.700 0.002 0.000 1.227 144 T CA 1.200 63.301 62.100 0.001 0.000 0.929 144 T CB 0.134 69.002 68.868 0.001 0.000 1.986 144 T HN 2.284 nan 8.240 nan 0.000 0.579 145 V N -2.348 117.567 119.914 0.002 0.000 3.322 145 V HA 0.610 4.730 4.120 -0.000 0.000 0.289 145 V C -0.027 176.069 176.094 0.003 0.000 1.908 145 V CA -0.574 61.728 62.300 0.003 0.000 0.962 145 V CB 0.715 32.540 31.823 0.005 0.000 1.131 145 V HN 1.479 nan 8.190 nan 0.000 0.480 146 G N -0.785 108.017 108.800 0.004 0.000 2.335 146 G HA2 0.800 4.760 3.960 -0.000 0.000 0.316 146 G HA3 0.800 4.760 3.960 -0.000 0.000 0.316 146 G C -0.535 174.367 174.900 0.003 0.000 1.129 146 G CA 0.395 45.497 45.100 0.003 0.000 0.899 146 G HN 2.186 nan 8.290 nan 0.000 0.448 147 F N 0.023 119.975 119.950 0.003 0.000 2.377 147 F HA 0.707 5.234 4.527 -0.000 0.000 0.360 147 F C 0.380 176.181 175.800 0.002 0.000 1.147 147 F CA -0.700 57.302 58.000 0.002 0.000 1.170 147 F CB -0.105 38.896 39.000 0.002 0.000 1.339 147 F HN 1.016 nan 8.300 nan 0.000 0.552 148 N N 0.723 119.425 118.700 0.003 0.000 2.533 148 N HA 0.611 5.351 4.740 -0.000 0.000 0.289 148 N C 0.536 176.047 175.510 0.002 0.000 1.103 148 N CA 0.065 53.117 53.050 0.002 0.000 0.877 148 N CB 0.899 39.388 38.487 0.002 0.000 1.419 148 N HN 1.657 nan 8.380 nan 0.000 0.517 149 I N 0.521 121.092 120.570 0.002 0.000 2.916 149 I HA 0.244 4.414 4.170 -0.000 0.000 0.267 149 I C 2.430 178.547 176.117 0.001 0.000 1.263 149 I CA 1.817 63.118 61.300 0.002 0.000 1.471 149 I CB -1.191 36.809 38.000 0.001 0.000 1.089 149 I HN 0.826 nan 8.210 nan 0.000 0.468 150 G N 0.210 109.011 108.800 0.001 0.000 2.514 150 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 150 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 150 G C 0.790 175.690 174.900 0.001 0.000 1.198 150 G CA 2.885 47.985 45.100 0.001 0.000 0.780 150 G HN 1.556 nan 8.290 nan 0.000 0.565 151 E N -3.320 116.881 120.200 0.001 0.000 0.639 151 E HA 0.506 4.856 4.350 -0.000 0.000 0.146 151 E C 0.189 176.790 176.600 0.003 0.000 2.450 151 E CA 0.289 56.690 56.400 0.001 0.000 1.442 151 E CB -0.611 29.089 29.700 0.000 0.000 0.712 151 E HN 1.519 nan 8.360 nan 0.000 0.867 152 I N -0.114 120.458 120.570 0.003 0.000 3.326 152 I HA 0.821 4.991 4.170 -0.000 0.000 0.336 152 I C 0.743 176.863 176.117 0.005 0.000 1.543 152 I CA 0.782 62.084 61.300 0.005 0.000 1.013 152 I CB -0.258 37.746 38.000 0.006 0.000 1.468 152 I HN 2.179 nan 8.210 nan 0.000 0.515 153 I N -0.206 120.366 120.570 0.003 0.000 2.606 153 I HA 0.847 5.017 4.170 -0.000 0.000 0.275 153 I C -0.284 175.835 176.117 0.003 0.000 1.220 153 I CA -0.201 61.101 61.300 0.003 0.000 1.098 153 I CB 0.182 38.183 38.000 0.001 0.000 1.321 153 I HN 1.115 nan 8.210 nan 0.000 0.468 154 R N 2.357 122.859 120.500 0.004 0.000 2.540 154 R HA 0.894 5.234 4.340 -0.000 0.000 0.287 154 R C 0.861 177.163 176.300 0.003 0.000 0.980 154 R CA 0.413 56.515 56.100 0.003 0.000 0.966 154 R CB 0.437 30.739 30.300 0.003 0.000 1.106 154 R HN 2.158 nan 8.270 nan 0.000 0.480 155 E N 0.166 120.367 120.200 0.003 0.000 2.510 155 E HA 0.296 4.646 4.350 -0.000 0.000 0.202 155 E C 0.875 177.477 176.600 0.004 0.000 1.072 155 E CA 1.639 58.041 56.400 0.003 0.000 0.883 155 E CB -0.761 28.941 29.700 0.002 0.000 0.818 155 E HN 1.974 nan 8.360 nan 0.000 0.548 156 I N -1.229 119.343 120.570 0.004 0.000 2.743 156 I HA 0.764 4.934 4.170 -0.000 0.000 0.268 156 I C 0.023 176.143 176.117 0.004 0.000 1.441 156 I CA -0.111 61.192 61.300 0.004 0.000 0.912 156 I CB 0.535 38.537 38.000 0.003 0.000 1.410 156 I HN 0.400 nan 8.210 nan 0.000 0.540 157 K N 2.266 122.670 120.400 0.006 0.000 2.562 157 K HA 0.960 5.280 4.320 -0.000 0.000 0.206 157 K C 0.206 176.811 176.600 0.008 0.000 1.033 157 K CA 0.266 56.556 56.287 0.006 0.000 1.029 157 K CB 0.889 33.393 32.500 0.006 0.000 1.393 157 K HN 2.330 nan 8.250 nan 0.000 0.539 158 A N -0.137 122.687 122.820 0.007 0.000 2.599 158 A HA 0.755 5.075 4.320 -0.000 0.000 0.257 158 A C 1.672 179.261 177.584 0.008 0.000 1.641 158 A CA 0.412 52.454 52.037 0.008 0.000 0.842 158 A CB -0.610 18.393 19.000 0.006 0.000 1.599 158 A HN 2.191 nan 8.150 nan 0.000 0.585 159 G N -3.556 105.249 108.800 0.008 0.000 2.321 159 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.287 159 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.287 159 G C 0.553 175.459 174.900 0.009 0.000 1.018 159 G CA 1.636 46.740 45.100 0.007 0.000 0.855 159 G HN 1.780 nan 8.290 nan 0.000 0.507 160 R N -1.717 118.791 120.500 0.012 0.000 2.476 160 R HA 0.817 5.157 4.340 -0.000 0.000 0.276 160 R C 1.122 177.433 176.300 0.017 0.000 0.941 160 R CA 1.589 57.698 56.100 0.014 0.000 1.088 160 R CB -0.238 30.072 30.300 0.016 0.000 1.216 160 R HN 2.209 nan 8.270 nan 0.000 0.533 161 I N -1.331 119.250 120.570 0.018 0.000 2.668 161 I HA 0.708 4.878 4.170 -0.000 0.000 0.266 161 I C -0.016 176.115 176.117 0.023 0.000 1.722 161 I CA 0.354 61.666 61.300 0.021 0.000 0.828 161 I CB 0.067 38.083 38.000 0.026 0.000 1.639 161 I HN 0.443 nan 8.210 nan 0.000 0.502 162 E N 0.638 120.849 120.200 0.018 0.000 2.941 162 E HA 0.929 5.279 4.350 -0.000 0.000 0.180 162 E C 0.651 177.261 176.600 0.016 0.000 1.130 162 E CA 1.298 57.711 56.400 0.022 0.000 1.243 162 E CB 0.469 30.178 29.700 0.016 0.000 1.582 162 E HN 2.397 nan 8.360 nan 0.000 0.499 163 F N -0.671 119.282 119.950 0.005 0.000 2.652 163 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 163 F C 0.400 176.193 175.800 -0.012 0.000 1.115 163 F CA -0.338 57.659 58.000 -0.006 0.000 1.053 163 F CB 0.238 39.235 39.000 -0.005 0.000 1.297 163 F HN 0.807 nan 8.300 nan 0.000 0.471 164 R N 0.906 121.395 120.500 -0.018 0.000 2.896 164 R HA 0.793 5.133 4.340 -0.000 0.000 0.283 164 R C 0.200 176.487 176.300 -0.023 0.000 1.201 164 R CA 0.765 56.854 56.100 -0.019 0.000 1.178 164 R CB -0.631 29.655 30.300 -0.023 0.000 1.152 164 R HN 2.748 nan 8.270 nan 0.000 0.590 165 N N -2.157 116.530 118.700 -0.021 0.000 3.379 165 N HA 0.720 5.460 4.740 -0.000 0.000 0.350 165 N C -0.327 175.169 175.510 -0.024 0.000 1.553 165 N CA 0.419 53.456 53.050 -0.022 0.000 0.712 165 N CB 0.947 39.425 38.487 -0.015 0.000 1.880 165 N HN 1.567 nan 8.380 nan 0.000 0.648 166 D N -2.386 118.002 120.400 -0.020 0.000 2.747 166 D HA 0.729 5.369 4.640 -0.000 0.000 0.218 166 D C -0.633 175.660 176.300 -0.012 0.000 1.230 166 D CA 0.318 54.308 54.000 -0.017 0.000 0.774 166 D CB 0.153 40.938 40.800 -0.024 0.000 1.667 166 D HN 1.104 nan 8.370 nan 0.000 0.499 167 K N -0.305 120.090 120.400 -0.008 0.000 2.208 167 K HA 1.044 5.364 4.320 -0.000 0.000 0.247 167 K C 0.830 177.429 176.600 -0.002 0.000 0.953 167 K CA 0.229 56.514 56.287 -0.005 0.000 0.837 167 K CB 0.955 33.453 32.500 -0.004 0.000 1.131 167 K HN 1.666 nan 8.250 nan 0.000 0.431 168 T N -0.786 113.768 114.554 -0.000 0.000 2.753 168 T HA 0.605 4.955 4.350 -0.000 0.000 0.309 168 T C 0.862 175.563 174.700 0.002 0.000 1.043 168 T CA -0.037 62.064 62.100 0.002 0.000 0.964 168 T CB 0.395 69.264 68.868 0.003 0.000 1.206 168 T HN 1.592 nan 8.240 nan 0.000 0.528 169 G N -0.686 108.116 108.800 0.002 0.000 3.332 169 G HA2 0.704 4.664 3.960 -0.000 0.000 0.300 169 G HA3 0.704 4.664 3.960 -0.000 0.000 0.300 169 G C 0.097 174.999 174.900 0.002 0.000 2.973 169 G CA 0.970 46.071 45.100 0.002 0.000 0.684 169 G HN 2.128 nan 8.290 nan 0.000 0.317 170 A N 0.549 123.370 122.820 0.002 0.000 5.409 170 A HA 0.248 4.568 4.320 -0.000 0.000 0.265 170 A C 2.732 180.317 177.584 0.002 0.000 2.209 170 A CA 2.619 54.657 52.037 0.002 0.000 0.714 170 A CB -1.546 17.455 19.000 0.001 0.000 1.077 170 A HN 2.373 nan 8.150 nan 0.000 0.341 171 I N -2.114 118.458 120.570 0.002 0.000 2.237 171 I HA 0.173 4.343 4.170 -0.000 0.000 0.245 171 I C 2.399 178.519 176.117 0.004 0.000 1.013 171 I CA 5.509 66.810 61.300 0.003 0.000 1.298 171 I CB -2.213 35.789 38.000 0.003 0.000 0.995 171 I HN 2.950 nan 8.210 nan 0.000 0.422 172 H N -4.984 114.090 119.070 0.006 0.000 3.841 172 H HA 0.828 5.384 4.556 -0.000 0.000 0.291 172 H C 1.200 176.534 175.328 0.009 0.000 1.520 172 H CA 1.663 57.716 56.048 0.008 0.000 1.291 172 H CB -0.551 29.217 29.762 0.010 0.000 1.625 172 H HN 2.061 nan 8.280 nan 0.000 0.879 173 A N -1.173 121.656 122.820 0.014 0.000 2.687 173 A HA 0.804 5.124 4.320 -0.000 0.000 0.123 173 A C -0.408 177.193 177.584 0.029 0.000 1.438 173 A CA 2.730 54.777 52.037 0.016 0.000 2.199 173 A CB -0.882 18.124 19.000 0.009 0.000 2.204 173 A HN 2.621 nan 8.150 nan 0.000 0.985 174 P HA 0.538 nan 4.420 nan 0.000 0.299 174 P C 0.531 177.860 177.300 0.048 0.000 1.968 174 P CA 2.420 65.554 63.100 0.057 0.000 1.762 174 P CB -1.988 29.774 31.700 0.104 0.000 0.240 175 V N -1.765 118.147 119.914 -0.004 0.000 3.417 175 V HA 0.530 4.650 4.120 -0.000 0.000 0.490 175 V C 1.247 177.261 176.094 -0.133 0.000 0.682 175 V CA 1.470 63.681 62.300 -0.148 0.000 2.037 175 V CB -1.816 30.039 31.823 0.053 0.000 2.479 175 V HN 2.970 nan 8.190 nan 0.000 0.504 176 G N 2.040 110.728 108.800 -0.188 0.000 2.565 176 G HA2 1.076 5.036 3.960 -0.000 0.000 0.142 176 G HA3 1.076 5.036 3.960 -0.000 0.000 0.142 176 G C -0.294 174.529 174.900 -0.129 0.000 1.181 176 G CA 1.044 46.073 45.100 -0.119 0.000 1.066 176 G HN 2.895 nan 8.290 nan 0.000 0.530 177 K N -0.842 119.497 120.400 -0.102 0.000 2.613 177 K HA 0.900 5.220 4.320 -0.000 0.000 0.248 177 K C 0.441 176.994 176.600 -0.079 0.000 0.959 177 K CA 0.666 56.897 56.287 -0.094 0.000 0.855 177 K CB 1.189 33.645 32.500 -0.073 0.000 1.143 177 K HN 1.736 nan 8.250 nan 0.000 0.437 178 A N 0.912 123.680 122.820 -0.087 0.000 1.843 178 A HA 0.740 5.060 4.320 -0.000 0.000 0.213 178 A C 1.369 178.933 177.584 -0.033 0.000 1.239 178 A CA 2.168 54.172 52.037 -0.056 0.000 0.606 178 A CB -0.340 18.625 19.000 -0.058 0.000 0.903 178 A HN 2.122 nan 8.150 nan 0.000 0.455 179 S N -4.510 111.154 115.700 -0.059 0.000 2.660 179 S HA 0.618 5.088 4.470 -0.000 0.000 0.264 179 S C -0.479 174.042 174.600 -0.132 0.000 1.131 179 S CA -0.116 58.045 58.200 -0.064 0.000 0.846 179 S CB -0.577 62.617 63.200 -0.009 0.000 1.151 179 S HN 1.924 nan 8.310 nan 0.000 0.486 180 F N -1.322 118.533 119.950 -0.158 0.000 2.849 180 F HA 0.985 5.512 4.527 -0.000 0.000 0.341 180 F C -2.478 173.325 175.800 0.005 0.000 1.185 180 F CA -1.460 56.404 58.000 -0.227 0.000 1.007 180 F CB 0.207 38.744 39.000 -0.772 0.000 1.454 180 F HN 0.968 nan 8.300 nan 0.000 0.518 181 P HA 0.482 nan 4.420 nan 0.000 0.258 181 P C -2.191 175.247 177.300 0.231 0.000 1.214 181 P CA 0.727 64.001 63.100 0.290 0.000 0.872 181 P CB -0.568 31.346 31.700 0.358 0.000 0.890 182 P HA 0.607 nan 4.420 nan 0.000 0.328 182 P C 0.070 177.344 177.300 -0.044 0.000 1.148 182 P CA 1.858 64.933 63.100 -0.041 0.000 1.138 182 P CB 0.982 32.541 31.700 -0.234 0.000 1.381 183 E N -3.231 116.953 120.200 -0.027 0.000 2.421 183 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 183 E C 1.005 177.613 176.600 0.013 0.000 1.141 183 E CA 0.597 56.996 56.400 -0.001 0.000 0.880 183 E CB -0.225 29.482 29.700 0.012 0.000 1.381 183 E HN 0.294 nan 8.360 nan 0.000 0.436 184 K N -0.513 119.901 120.400 0.022 0.000 1.965 184 K HA 0.344 4.664 4.320 -0.000 0.000 0.218 184 K C 2.536 179.157 176.600 0.035 0.000 1.048 184 K CA 4.119 60.422 56.287 0.026 0.000 0.960 184 K CB -1.392 31.126 32.500 0.029 0.000 0.732 184 K HN 1.961 nan 8.250 nan 0.000 0.444 185 L N -0.833 120.421 121.223 0.052 0.000 2.590 185 L HA 0.760 5.100 4.340 -0.000 0.000 0.227 185 L C 2.306 179.229 176.870 0.088 0.000 1.099 185 L CA 1.142 56.025 54.840 0.071 0.000 0.872 185 L CB -0.930 41.185 42.059 0.093 0.000 1.088 185 L HN 0.756 nan 8.230 nan 0.000 0.479 186 A N -0.387 122.486 122.820 0.089 0.000 2.734 186 A HA 0.459 4.779 4.320 -0.000 0.000 0.279 186 A C 1.171 178.845 177.584 0.150 0.000 1.386 186 A CA 0.753 52.882 52.037 0.152 0.000 0.987 186 A CB -1.317 17.768 19.000 0.143 0.000 1.041 186 A HN 0.839 nan 8.150 nan 0.000 0.569 187 D N -1.243 119.203 120.400 0.076 0.000 2.431 187 D HA 0.352 4.992 4.640 -0.000 0.000 0.213 187 D C 0.458 176.816 176.300 0.096 0.000 1.130 187 D CA 0.426 54.417 54.000 -0.015 0.000 0.834 187 D CB -0.755 40.033 40.800 -0.021 0.000 0.985 187 D HN 0.709 nan 8.370 nan 0.000 0.504 188 N N -0.190 118.611 118.700 0.168 0.000 2.482 188 N HA 0.555 5.295 4.740 -0.000 0.000 0.242 188 N C 0.759 176.372 175.510 0.171 0.000 1.100 188 N CA 0.434 53.565 53.050 0.135 0.000 0.946 188 N CB 0.367 38.910 38.487 0.094 0.000 1.227 188 N HN 1.009 nan 8.380 nan 0.000 0.508 189 I N -0.895 119.770 120.570 0.158 0.000 4.592 189 I HA 0.538 4.708 4.170 -0.000 0.000 0.329 189 I C 1.976 178.120 176.117 0.045 0.000 1.309 189 I CA 0.827 62.193 61.300 0.109 0.000 1.243 189 I CB -0.866 37.259 38.000 0.208 0.000 1.241 189 I HN 0.812 nan 8.210 nan 0.000 0.434 190 R N 0.860 121.381 120.500 0.035 0.000 3.192 190 R HA 0.771 5.111 4.340 -0.000 0.000 0.264 190 R C 1.124 177.427 176.300 0.006 0.000 1.464 190 R CA 0.830 56.935 56.100 0.007 0.000 1.309 190 R CB -1.272 29.023 30.300 -0.008 0.000 1.283 190 R HN 1.490 nan 8.270 nan 0.000 0.584 191 A N -1.659 121.167 122.820 0.010 0.000 2.141 191 A HA 0.488 4.808 4.320 -0.000 0.000 0.201 191 A C 1.408 178.995 177.584 0.004 0.000 1.344 191 A CA 0.921 52.964 52.037 0.009 0.000 0.971 191 A CB 0.415 19.426 19.000 0.018 0.000 1.035 191 A HN 1.116 nan 8.150 nan 0.000 0.480 192 F N -0.390 119.559 119.950 -0.001 0.000 2.923 192 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 192 F C 0.934 176.730 175.800 -0.008 0.000 1.196 192 F CA 0.422 58.419 58.000 -0.006 0.000 1.320 192 F CB -0.341 38.652 39.000 -0.013 0.000 0.953 192 F HN 0.688 nan 8.300 nan 0.000 0.505 193 I N -2.236 118.330 120.570 -0.007 0.000 5.201 193 I HA 0.450 4.620 4.170 -0.000 0.000 0.391 193 I C 1.177 177.287 176.117 -0.012 0.000 0.965 193 I CA 0.908 62.202 61.300 -0.009 0.000 1.614 193 I CB -0.974 37.020 38.000 -0.010 0.000 2.546 193 I HN 0.629 nan 8.210 nan 0.000 0.811 194 R N 0.577 121.070 120.500 -0.012 0.000 2.468 194 R HA 0.862 5.202 4.340 -0.000 0.000 0.280 194 R C 0.820 177.113 176.300 -0.011 0.000 0.963 194 R CA 1.208 57.298 56.100 -0.018 0.000 1.083 194 R CB -0.063 30.221 30.300 -0.026 0.000 1.200 194 R HN 2.453 nan 8.270 nan 0.000 0.541 195 A N -2.228 120.589 122.820 -0.005 0.000 2.604 195 A HA 0.499 4.819 4.320 -0.000 0.000 0.206 195 A C 0.384 177.968 177.584 0.000 0.000 1.959 195 A CA 0.581 52.617 52.037 -0.001 0.000 1.535 195 A CB -0.519 18.482 19.000 0.002 0.000 0.924 195 A HN 1.424 nan 8.150 nan 0.000 0.640 196 L N -2.194 119.028 121.223 -0.002 0.000 3.902 196 L HA 0.867 5.207 4.340 -0.000 0.000 0.375 196 L C 0.478 177.346 176.870 -0.004 0.000 1.252 196 L CA 1.369 56.208 54.840 -0.002 0.000 1.221 196 L CB -0.911 41.147 42.059 -0.002 0.000 1.484 196 L HN 0.993 nan 8.230 nan 0.000 0.620 197 E N 0.171 120.368 120.200 -0.005 0.000 3.105 197 E HA 0.800 5.150 4.350 -0.000 0.000 0.219 197 E C 0.249 176.846 176.600 -0.004 0.000 1.064 197 E CA 0.370 56.767 56.400 -0.005 0.000 1.342 197 E CB 0.548 30.244 29.700 -0.008 0.000 1.295 197 E HN 1.945 nan 8.360 nan 0.000 0.438 198 A N -0.105 122.714 122.820 -0.003 0.000 2.292 198 A HA 0.846 5.166 4.320 -0.000 0.000 0.319 198 A C 0.158 177.741 177.584 -0.002 0.000 1.206 198 A CA 0.206 52.242 52.037 -0.002 0.000 0.835 198 A CB 0.293 19.292 19.000 -0.001 0.000 1.164 198 A HN 1.685 nan 8.150 nan 0.000 0.505 199 H N -0.039 119.030 119.070 -0.001 0.000 3.810 199 H HA 0.675 5.231 4.556 -0.000 0.000 0.514 199 H C -0.235 175.092 175.328 -0.001 0.000 1.749 199 H CA 0.438 56.486 56.048 -0.001 0.000 1.609 199 H CB -0.623 29.138 29.762 -0.002 0.000 2.648 199 H HN 1.902 nan 8.280 nan 0.000 0.679 200 K N -1.019 119.381 120.400 -0.001 0.000 2.425 200 K HA 0.620 4.940 4.320 -0.000 0.000 0.135 200 K C -1.384 175.216 176.600 -0.000 0.000 1.602 200 K CA 0.825 57.111 56.287 -0.000 0.000 1.046 200 K CB -1.391 31.108 32.500 -0.001 0.000 1.562 200 K HN 1.709 nan 8.250 nan 0.000 0.415 201 P HA 0.658 nan 4.420 nan 0.000 0.271 201 P C 0.625 177.925 177.300 0.000 0.000 1.216 201 P CA 1.191 64.291 63.100 0.001 0.000 0.776 201 P CB 0.867 32.567 31.700 0.001 0.000 0.881 202 E N 0.220 120.421 120.200 0.001 0.000 2.367 202 E HA 0.474 4.824 4.350 -0.000 0.000 0.204 202 E C 1.055 177.655 176.600 0.001 0.000 0.840 202 E CA 0.875 57.275 56.400 0.001 0.000 1.051 202 E CB 0.556 30.256 29.700 0.000 0.000 1.051 202 E HN 1.430 nan 8.360 nan 0.000 0.509 203 G N -0.534 108.267 108.800 0.001 0.000 3.405 203 G HA2 0.530 4.490 3.960 -0.000 0.000 0.237 203 G HA3 0.530 4.490 3.960 -0.000 0.000 0.237 203 G C 0.417 175.317 174.900 0.001 0.000 3.921 203 G CA 0.467 45.568 45.100 0.001 0.000 0.434 203 G HN 0.874 nan 8.290 nan 0.000 0.286 204 A N 0.498 123.318 122.820 0.001 0.000 2.353 204 A HA 0.872 5.192 4.320 -0.000 0.000 0.218 204 A C 1.836 179.421 177.584 0.001 0.000 1.760 204 A CA 2.612 54.650 52.037 0.001 0.000 0.638 204 A CB -0.340 18.662 19.000 0.002 0.000 1.280 204 A HN 1.809 nan 8.150 nan 0.000 0.511 205 K N -3.090 117.311 120.400 0.002 0.000 3.132 205 K HA 0.438 4.758 4.320 -0.000 0.000 0.256 205 K C 0.692 177.293 176.600 0.002 0.000 2.543 205 K CA 0.984 57.273 56.287 0.002 0.000 1.546 205 K CB -0.395 32.106 32.500 0.002 0.000 2.799 205 K HN 1.957 nan 8.250 nan 0.000 0.477 206 G N 1.673 110.475 108.800 0.002 0.000 4.379 206 G HA2 0.570 4.530 3.960 -0.000 0.000 0.243 206 G HA3 0.570 4.530 3.960 -0.000 0.000 0.243 206 G C 0.275 175.177 174.900 0.003 0.000 1.009 206 G CA 0.950 46.052 45.100 0.003 0.000 0.646 206 G HN 1.119 nan 8.290 nan 0.000 0.475 207 T N -1.151 113.405 114.554 0.003 0.000 2.905 207 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 207 T C 0.378 175.081 174.700 0.005 0.000 1.024 207 T CA 1.706 63.809 62.100 0.004 0.000 1.151 207 T CB -0.078 68.792 68.868 0.003 0.000 0.987 207 T HN 1.749 nan 8.240 nan 0.000 0.535 208 F N -0.115 119.838 119.950 0.006 0.000 4.179 208 F HA 0.853 5.380 4.527 -0.000 0.000 0.331 208 F C 0.731 176.536 175.800 0.008 0.000 1.020 208 F CA -0.282 57.722 58.000 0.007 0.000 0.825 208 F CB -0.177 38.827 39.000 0.006 0.000 1.815 208 F HN 2.342 nan 8.300 nan 0.000 0.499 209 L N -1.340 119.888 121.223 0.009 0.000 2.883 209 L HA 0.455 4.795 4.340 -0.000 0.000 0.559 209 L C -0.241 176.637 176.870 0.015 0.000 1.001 209 L CA 1.007 55.853 54.840 0.010 0.000 1.291 209 L CB -2.511 39.553 42.059 0.009 0.000 1.557 209 L HN 2.928 nan 8.230 nan 0.000 0.761 210 R N 2.639 123.149 120.500 0.016 0.000 2.564 210 R HA 0.936 5.276 4.340 -0.000 0.000 0.282 210 R C 0.776 177.095 176.300 0.032 0.000 1.573 210 R CA 0.877 56.991 56.100 0.024 0.000 1.588 210 R CB 0.551 30.861 30.300 0.018 0.000 1.154 210 R HN 2.868 nan 8.270 nan 0.000 0.606 211 S N 1.472 117.196 115.700 0.040 0.000 2.686 211 S HA 0.580 5.050 4.470 -0.000 0.000 0.324 211 S C 1.004 175.659 174.600 0.091 0.000 1.172 211 S CA 0.390 58.613 58.200 0.037 0.000 1.127 211 S CB -0.746 62.460 63.200 0.010 0.000 1.338 211 S HN 1.444 nan 8.310 nan 0.000 0.547 212 V N 1.581 121.542 119.914 0.079 0.000 3.815 212 V HA 0.751 4.871 4.120 -0.000 0.000 0.269 212 V C 1.091 177.257 176.094 0.119 0.000 0.928 212 V CA 0.032 62.402 62.300 0.118 0.000 0.912 212 V CB -0.881 30.974 31.823 0.053 0.000 1.227 212 V HN 2.384 nan 8.190 nan 0.000 0.404 213 Y N -2.794 117.572 120.300 0.110 0.000 2.523 213 Y HA 0.449 4.999 4.550 -0.000 0.000 0.023 213 Y C 0.139 176.120 175.900 0.135 0.000 1.717 213 Y CA -0.175 57.975 58.100 0.083 0.000 1.407 213 Y CB -1.614 36.861 38.460 0.025 0.000 2.054 213 Y HN 2.666 nan 8.280 nan 0.000 0.257 214 V N 1.274 121.249 119.914 0.103 0.000 4.595 214 V HA 0.871 4.991 4.120 -0.000 0.000 0.378 214 V C 0.268 176.390 176.094 0.046 0.000 1.195 214 V CA 1.759 64.117 62.300 0.096 0.000 1.916 214 V CB 0.350 32.349 31.823 0.293 0.000 0.546 214 V HN 3.137 nan 8.190 nan 0.000 0.480 215 T N -0.945 113.620 114.554 0.017 0.000 3.640 215 T HA 0.584 4.934 4.350 -0.000 0.000 0.174 215 T C 1.481 176.183 174.700 0.003 0.000 0.678 215 T CA 1.799 63.905 62.100 0.010 0.000 0.919 215 T CB -0.336 68.538 68.868 0.010 0.000 0.858 215 T HN 1.701 nan 8.240 nan 0.000 0.292 216 T N -0.220 114.336 114.554 0.004 0.000 3.037 216 T HA 0.653 5.003 4.350 -0.000 0.000 0.252 216 T C 1.294 175.991 174.700 -0.004 0.000 1.073 216 T CA 2.555 64.656 62.100 0.001 0.000 1.091 216 T CB -0.392 68.478 68.868 0.003 0.000 0.935 216 T HN 1.432 nan 8.240 nan 0.000 0.488 217 T N -1.646 112.905 114.554 -0.006 0.000 2.637 217 T HA 0.724 5.074 4.350 -0.000 0.000 0.303 217 T C -0.589 174.101 174.700 -0.016 0.000 1.288 217 T CA 0.215 62.308 62.100 -0.012 0.000 1.040 217 T CB 0.141 69.003 68.868 -0.010 0.000 1.644 217 T HN 0.899 nan 8.240 nan 0.000 0.480 218 M N 1.669 121.257 119.600 -0.020 0.000 2.126 218 M HA 0.749 5.229 4.480 -0.000 0.000 0.217 218 M C 0.165 176.455 176.300 -0.017 0.000 0.873 218 M CA -0.150 55.134 55.300 -0.026 0.000 0.707 218 M CB 0.083 32.657 32.600 -0.043 0.000 1.515 218 M HN 1.637 nan 8.290 nan 0.000 0.369 219 G N 1.001 109.796 108.800 -0.008 0.000 2.552 219 G HA2 1.046 5.006 3.960 -0.000 0.000 0.324 219 G HA3 1.046 5.006 3.960 -0.000 0.000 0.324 219 G C -2.782 172.117 174.900 -0.002 0.000 1.217 219 G CA -0.743 44.352 45.100 -0.009 0.000 0.989 219 G HN 1.363 nan 8.290 nan 0.000 0.490 220 P HA 0.663 nan 4.420 nan 0.000 0.431 220 P C -0.719 176.575 177.300 -0.011 0.000 1.369 220 P CA 0.735 63.832 63.100 -0.005 0.000 1.450 220 P CB 0.777 32.481 31.700 0.008 0.000 3.502 221 S N -0.981 114.710 115.700 -0.015 0.000 3.041 221 S HA 0.755 5.225 4.470 -0.000 0.000 0.244 221 S C 0.160 174.756 174.600 -0.008 0.000 0.837 221 S CA 1.046 59.238 58.200 -0.014 0.000 1.206 221 S CB -0.414 62.770 63.200 -0.027 0.000 1.218 221 S HN 2.007 nan 8.310 nan 0.000 0.591 222 V N -1.678 118.234 119.914 -0.003 0.000 3.234 222 V HA 1.004 5.124 4.120 -0.000 0.000 0.280 222 V C -0.569 175.530 176.094 0.008 0.000 1.580 222 V CA -0.041 62.262 62.300 0.005 0.000 1.032 222 V CB 0.889 32.716 31.823 0.007 0.000 1.203 222 V HN 1.446 nan 8.190 nan 0.000 0.459 223 R N 0.716 121.223 120.500 0.011 0.000 3.000 223 R HA 1.216 5.556 4.340 -0.000 0.000 0.280 223 R C -0.339 175.967 176.300 0.011 0.000 0.950 223 R CA 0.806 56.912 56.100 0.010 0.000 0.822 223 R CB -0.412 29.894 30.300 0.010 0.000 1.445 223 R HN 2.857 nan 8.270 nan 0.000 0.492 224 I N 0.000 120.575 120.570 0.009 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494