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 2wdn_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 0.000 176.597 176.600 -0.005 0.000 0.988 18 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 18 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 19 V N 2.327 122.289 119.914 0.080 0.000 1.453 19 V HA -0.416 3.704 4.120 -0.000 0.000 0.040 19 V C -0.129 176.168 176.094 0.340 0.000 1.460 19 V CA 2.502 64.920 62.300 0.196 0.000 2.285 19 V CB -2.540 29.440 31.823 0.261 0.000 1.629 19 V HN 1.012 nan 8.190 nan 0.000 0.876 20 Y N -2.968 117.337 120.300 0.007 0.000 2.956 20 Y HA 0.452 5.002 4.550 -0.000 0.000 0.377 20 Y C 0.012 175.918 175.900 0.010 0.000 1.403 20 Y CA -0.514 57.591 58.100 0.008 0.000 1.107 20 Y CB 0.293 38.758 38.460 0.008 0.000 2.822 20 Y HN 0.200 nan 8.280 nan 0.000 0.363 21 T N 1.931 116.486 114.554 0.003 0.000 3.182 21 T HA 0.320 4.670 4.350 -0.000 0.000 0.274 21 T C 0.155 174.610 174.700 -0.408 0.000 0.997 21 T CA -0.358 61.678 62.100 -0.106 0.000 1.082 21 T CB -0.971 67.948 68.868 0.086 0.000 1.005 21 T HN 0.502 nan 8.240 nan 0.000 0.688 22 I N 3.872 124.089 120.570 -0.588 0.000 2.710 22 I HA 0.004 4.174 4.170 -0.000 0.000 0.307 22 I C 1.044 177.043 176.117 -0.198 0.000 1.175 22 I CA -0.053 60.927 61.300 -0.533 0.000 2.125 22 I CB -1.121 36.649 38.000 -0.383 0.000 1.576 22 I HN 0.634 nan 8.210 nan 0.000 0.995 23 D N 3.118 123.466 120.400 -0.087 0.000 2.190 23 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 23 D C 1.604 177.900 176.300 -0.007 0.000 0.992 23 D CA 1.289 55.284 54.000 -0.008 0.000 0.854 23 D CB 0.366 41.199 40.800 0.055 0.000 0.936 23 D HN 0.426 nan 8.370 nan 0.000 0.462 24 E N 1.301 121.497 120.200 -0.006 0.000 2.068 24 E HA -0.189 4.161 4.350 -0.000 0.000 0.207 24 E C 1.973 178.568 176.600 -0.009 0.000 1.032 24 E CA 1.550 57.954 56.400 0.006 0.000 0.839 24 E CB -0.586 29.122 29.700 0.014 0.000 0.758 24 E HN 0.296 nan 8.360 nan 0.000 0.457 25 A N 0.297 123.096 122.820 -0.034 0.000 2.239 25 A HA 0.171 4.491 4.320 -0.000 0.000 0.209 25 A C 1.710 179.282 177.584 -0.021 0.000 1.171 25 A CA 0.887 52.907 52.037 -0.028 0.000 0.768 25 A CB -0.525 18.449 19.000 -0.044 0.000 0.790 25 A HN 0.196 nan 8.150 nan 0.000 0.478 26 A N 0.938 123.749 122.820 -0.016 0.000 2.305 26 A HA 0.226 4.546 4.320 -0.000 0.000 0.236 26 A C 1.093 178.679 177.584 0.004 0.000 1.392 26 A CA -0.116 51.916 52.037 -0.008 0.000 1.205 26 A CB -0.860 18.138 19.000 -0.003 0.000 0.881 26 A HN 0.736 nan 8.150 nan 0.000 0.558 35 A N 2.405 125.242 122.820 0.029 0.000 1.595 35 A HA 0.581 4.901 4.320 -0.000 0.000 0.199 35 A C 0.081 177.687 177.584 0.036 0.000 1.987 35 A CA 0.510 52.562 52.037 0.025 0.000 1.632 35 A CB -0.017 18.994 19.000 0.019 0.000 1.535 35 A HN 0.632 nan 8.150 nan 0.000 0.299 36 K N -0.758 119.677 120.400 0.057 0.000 1.961 36 K HA 0.606 4.926 4.320 -0.000 0.000 0.247 36 K C -0.937 175.761 176.600 0.164 0.000 0.976 36 K CA -1.014 55.324 56.287 0.085 0.000 0.828 36 K CB -0.059 32.490 32.500 0.082 0.000 1.585 36 K HN 0.240 nan 8.250 nan 0.000 0.537 37 F N 2.521 122.468 119.950 -0.006 0.000 2.602 37 F HA 0.018 4.545 4.527 -0.000 0.000 0.385 37 F C 0.221 176.016 175.800 -0.009 0.000 1.063 37 F CA -0.127 57.869 58.000 -0.007 0.000 1.233 37 F CB 0.629 39.625 39.000 -0.007 0.000 1.067 37 F HN 0.457 nan 8.300 nan 0.000 0.564 38 D N 5.182 125.791 120.400 0.349 0.000 2.395 38 D HA -0.061 4.579 4.640 -0.000 0.000 0.250 38 D C 0.512 176.697 176.300 -0.192 0.000 1.203 38 D CA 0.676 54.703 54.000 0.045 0.000 0.872 38 D CB -0.003 40.849 40.800 0.087 0.000 0.941 38 D HN 0.683 nan 8.370 nan 0.000 0.504 39 E N -0.140 119.752 120.200 -0.513 0.000 2.311 39 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 39 E C 1.039 177.471 176.600 -0.280 0.000 1.115 39 E CA -0.003 56.078 56.400 -0.532 0.000 1.140 39 E CB 0.381 29.537 29.700 -0.907 0.000 1.204 39 E HN -0.021 nan 8.360 nan 0.000 0.446 40 T N -0.367 114.086 114.554 -0.168 0.000 3.054 40 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 40 T C 0.772 175.433 174.700 -0.064 0.000 1.035 40 T CA -0.166 61.878 62.100 -0.094 0.000 0.941 40 T CB 0.163 68.997 68.868 -0.057 0.000 1.026 40 T HN 0.105 nan 8.240 nan 0.000 0.533 41 V N 0.517 120.387 119.914 -0.072 0.000 2.999 41 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 41 V C -0.213 175.868 176.094 -0.021 0.000 1.084 41 V CA -0.556 61.718 62.300 -0.043 0.000 1.155 41 V CB 0.785 32.581 31.823 -0.046 0.000 0.975 41 V HN 0.457 nan 8.190 nan 0.000 0.490 42 E N 1.648 121.857 120.200 0.014 0.000 2.421 42 E HA 0.719 5.069 4.350 -0.000 0.000 0.265 42 E C -1.449 175.191 176.600 0.066 0.000 0.990 42 E CA -0.966 55.470 56.400 0.061 0.000 0.874 42 E CB 2.353 32.159 29.700 0.176 0.000 1.646 42 E HN 0.386 nan 8.360 nan 0.000 0.451 43 V N 1.331 121.296 119.914 0.085 0.000 2.793 43 V HA 0.171 4.291 4.120 -0.000 0.000 0.361 43 V C -0.872 175.261 176.094 0.066 0.000 1.298 43 V CA -0.467 61.867 62.300 0.056 0.000 1.343 43 V CB -0.407 31.424 31.823 0.014 0.000 1.410 43 V HN 0.549 nan 8.190 nan 0.000 0.656 44 H N 1.211 120.272 119.070 -0.016 0.000 2.998 44 H HA 0.526 5.082 4.556 -0.000 0.000 0.353 44 H C 0.632 175.954 175.328 -0.010 0.000 1.099 44 H CA 1.546 57.586 56.048 -0.013 0.000 1.393 44 H CB 1.073 30.827 29.762 -0.014 0.000 1.343 44 H HN 0.631 nan 8.280 nan 0.000 0.609 45 A N 1.071 123.933 122.820 0.071 0.000 3.508 45 A HA 0.724 5.044 4.320 -0.000 0.000 0.169 45 A C -0.823 176.783 177.584 0.036 0.000 0.817 45 A CA -0.053 52.008 52.037 0.040 0.000 1.256 45 A CB 0.775 19.779 19.000 0.007 0.000 2.053 45 A HN 0.519 nan 8.150 nan 0.000 0.825 46 K N -1.573 118.835 120.400 0.014 0.000 3.102 46 K HA 0.430 4.750 4.320 -0.000 0.000 0.359 46 K C -1.414 175.189 176.600 0.005 0.000 1.208 46 K CA 0.525 56.819 56.287 0.012 0.000 0.955 46 K CB -0.413 32.099 32.500 0.020 0.000 1.311 46 K HN 1.574 nan 8.250 nan 0.000 0.405 47 L N -1.143 120.082 121.223 0.002 0.000 2.643 47 L HA 0.828 5.168 4.340 -0.000 0.000 0.256 47 L C -0.266 176.604 176.870 0.000 0.000 0.828 47 L CA -0.827 54.014 54.840 0.001 0.000 1.186 47 L CB 0.308 42.365 42.059 -0.002 0.000 1.621 47 L HN 0.663 nan 8.230 nan 0.000 0.368 48 G N 1.250 110.050 108.800 -0.001 0.000 2.404 48 G HA2 0.578 4.538 3.960 -0.000 0.000 0.316 48 G HA3 0.578 4.538 3.960 -0.000 0.000 0.316 48 G C -0.253 174.646 174.900 -0.002 0.000 1.074 48 G CA -0.367 44.732 45.100 -0.001 0.000 0.989 48 G HN 0.339 nan 8.290 nan 0.000 0.430 49 I N 1.610 122.179 120.570 -0.001 0.000 3.279 49 I HA -0.093 4.077 4.170 -0.000 0.000 0.294 49 I C 1.031 177.146 176.117 -0.002 0.000 1.263 49 I CA -0.461 60.838 61.300 -0.002 0.000 1.389 49 I CB 0.328 38.328 38.000 -0.001 0.000 1.329 49 I HN 0.647 nan 8.210 nan 0.000 0.594 50 D N 4.563 124.962 120.400 -0.003 0.000 2.999 50 D HA -0.094 4.546 4.640 -0.000 0.000 0.276 50 D C -2.230 174.069 176.300 -0.002 0.000 1.481 50 D CA -0.697 53.302 54.000 -0.003 0.000 1.095 50 D CB -0.814 39.984 40.800 -0.003 0.000 1.165 50 D HN 0.335 nan 8.370 nan 0.000 0.599 51 P HA 0.133 nan 4.420 nan 0.000 0.286 51 P C 0.477 177.776 177.300 -0.001 0.000 1.321 51 P CA -0.349 62.751 63.100 -0.001 0.000 0.790 51 P CB 1.034 32.733 31.700 -0.001 0.000 0.897 52 R N 2.392 122.892 120.500 -0.001 0.000 1.829 52 R HA -0.230 4.110 4.340 -0.000 0.000 0.060 52 R C 1.218 177.518 176.300 -0.001 0.000 0.945 52 R CA 2.060 58.160 56.100 -0.001 0.000 1.868 52 R CB -1.568 28.731 30.300 -0.001 0.000 0.344 52 R HN 0.579 nan 8.270 nan 0.000 0.716 53 R N 1.056 121.555 120.500 -0.001 0.000 2.549 53 R HA 0.323 4.663 4.340 -0.000 0.000 0.361 53 R C 0.306 176.605 176.300 -0.001 0.000 0.969 53 R CA 0.494 56.593 56.100 -0.001 0.000 1.158 53 R CB 1.260 31.559 30.300 -0.001 0.000 1.456 53 R HN 0.398 nan 8.270 nan 0.000 0.540 54 S N 0.124 115.822 115.700 -0.002 0.000 3.728 54 S HA 0.587 5.057 4.470 -0.000 0.000 0.253 54 S C -0.602 173.997 174.600 -0.003 0.000 1.032 54 S CA 0.165 58.364 58.200 -0.002 0.000 1.323 54 S CB 1.601 64.800 63.200 -0.002 0.000 1.223 54 S HN 0.312 nan 8.310 nan 0.000 0.728 55 D N -0.972 119.426 120.400 -0.003 0.000 5.403 55 D HA 0.197 4.837 4.640 -0.000 0.000 0.366 55 D C -1.416 174.881 176.300 -0.005 0.000 1.872 55 D CA -0.086 53.912 54.000 -0.004 0.000 1.052 55 D CB -0.723 40.074 40.800 -0.005 0.000 1.525 55 D HN 0.746 nan 8.370 nan 0.000 0.700 56 Q N 0.479 120.275 119.800 -0.007 0.000 2.869 56 Q HA 0.641 4.981 4.340 -0.000 0.000 0.322 56 Q C -1.585 174.409 176.000 -0.010 0.000 0.832 56 Q CA -0.765 55.033 55.803 -0.008 0.000 0.791 56 Q CB 1.034 29.766 28.738 -0.010 0.000 1.412 56 Q HN 0.651 nan 8.270 nan 0.000 0.483 57 N N -0.502 118.192 118.700 -0.011 0.000 5.647 57 N HA 0.188 4.928 4.740 -0.000 0.000 0.142 57 N C -0.467 175.036 175.510 -0.012 0.000 0.992 57 N CA 0.436 53.479 53.050 -0.012 0.000 1.197 57 N CB 1.243 39.724 38.487 -0.010 0.000 1.481 57 N HN 0.909 nan 8.380 nan 0.000 1.014 58 V N 1.675 121.580 119.914 -0.015 0.000 4.036 58 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 58 V C 0.373 176.461 176.094 -0.010 0.000 0.989 58 V CA 0.128 62.420 62.300 -0.014 0.000 1.003 58 V CB 0.044 31.857 31.823 -0.018 0.000 1.209 58 V HN 0.624 nan 8.190 nan 0.000 0.447 59 R N 0.249 120.744 120.500 -0.008 0.000 2.599 59 R HA 0.528 4.868 4.340 -0.000 0.000 0.295 59 R C 0.158 176.455 176.300 -0.004 0.000 0.963 59 R CA -0.216 55.881 56.100 -0.005 0.000 0.883 59 R CB 0.854 31.153 30.300 -0.003 0.000 1.171 59 R HN 1.135 nan 8.270 nan 0.000 0.450 60 G N 1.841 110.639 108.800 -0.003 0.000 2.195 60 G HA2 0.116 4.076 3.960 -0.000 0.000 0.264 60 G HA3 0.116 4.076 3.960 -0.000 0.000 0.264 60 G C 0.281 175.181 174.900 0.000 0.000 1.148 60 G CA 0.734 45.833 45.100 -0.002 0.000 1.023 60 G HN 0.866 nan 8.290 nan 0.000 0.429 61 T N -1.963 112.591 114.554 -0.000 0.000 3.357 61 T HA -0.247 4.103 4.350 -0.000 0.000 0.422 61 T C 0.220 174.923 174.700 0.005 0.000 0.768 61 T CA 0.140 62.242 62.100 0.003 0.000 2.153 61 T CB -2.240 66.631 68.868 0.005 0.000 1.688 61 T HN 1.089 nan 8.240 nan 0.000 0.659 62 V N 2.992 122.909 119.914 0.004 0.000 2.393 62 V HA 0.118 4.238 4.120 -0.000 0.000 0.257 62 V C 2.128 178.229 176.094 0.012 0.000 1.040 62 V CA 0.579 62.883 62.300 0.006 0.000 1.097 62 V CB -0.445 31.381 31.823 0.004 0.000 1.101 62 V HN 0.979 nan 8.190 nan 0.000 0.479 63 S N 3.645 119.353 115.700 0.013 0.000 2.636 63 S HA -0.291 4.179 4.470 -0.000 0.000 0.344 63 S C 1.067 175.685 174.600 0.030 0.000 1.333 63 S CA 2.164 60.376 58.200 0.019 0.000 1.176 63 S CB -0.479 62.730 63.200 0.014 0.000 1.291 63 S HN 1.044 nan 8.310 nan 0.000 0.453 64 L N 0.113 121.354 121.223 0.029 0.000 0.762 64 L HA -0.093 4.247 4.340 -0.000 0.000 0.363 64 L C -2.600 174.303 176.870 0.054 0.000 1.004 64 L CA 0.296 55.163 54.840 0.045 0.000 1.223 64 L CB -0.457 41.636 42.059 0.056 0.000 0.295 64 L HN 0.219 nan 8.230 nan 0.000 0.182 65 P HA 0.130 nan 4.420 nan 0.000 0.238 65 P C -0.125 177.141 177.300 -0.056 0.000 1.679 65 P CA 0.774 63.863 63.100 -0.019 0.000 1.080 65 P CB -0.139 31.538 31.700 -0.039 0.000 1.961 66 H N -0.702 118.373 119.070 0.009 0.000 2.848 66 H HA 0.362 4.918 4.556 -0.000 0.000 0.264 66 H C 0.508 175.842 175.328 0.011 0.000 1.474 66 H CA 0.277 56.331 56.048 0.011 0.000 1.149 66 H CB 1.032 30.800 29.762 0.010 0.000 1.843 66 H HN 0.146 nan 8.280 nan 0.000 0.583 67 G N -0.732 108.221 108.800 0.254 0.000 2.792 67 G HA2 0.158 4.118 3.960 -0.000 0.000 0.201 67 G HA3 0.158 4.118 3.960 -0.000 0.000 0.201 67 G C 0.059 175.001 174.900 0.070 0.000 1.570 67 G CA 0.372 45.544 45.100 0.119 0.000 0.671 67 G HN 0.506 nan 8.290 nan 0.000 1.060 68 L N 0.335 121.607 121.223 0.082 0.000 4.367 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.424 68 L C 1.807 178.696 176.870 0.032 0.000 1.152 68 L CA 0.587 55.417 54.840 -0.016 0.000 0.974 68 L CB -1.755 40.212 42.059 -0.153 0.000 2.012 68 L HN 1.351 nan 8.230 nan 0.000 0.922 69 G N -1.459 107.376 108.800 0.058 0.000 2.196 69 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 69 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 69 G C 0.464 175.392 174.900 0.046 0.000 0.975 69 G CA 0.635 45.771 45.100 0.061 0.000 0.648 69 G HN 0.307 nan 8.290 nan 0.000 0.538 70 K N 0.325 120.740 120.400 0.025 0.000 2.511 70 K HA 0.018 4.338 4.320 -0.000 0.000 0.277 70 K C 0.772 177.385 176.600 0.022 0.000 1.025 70 K CA 0.317 56.610 56.287 0.010 0.000 1.112 70 K CB 0.519 33.015 32.500 -0.006 0.000 0.859 70 K HN 0.500 nan 8.250 nan 0.000 0.485 71 Q N 3.092 122.905 119.800 0.022 0.000 2.641 71 Q HA 0.078 4.418 4.340 -0.000 0.000 0.225 71 Q C -0.954 175.060 176.000 0.024 0.000 1.309 71 Q CA -0.079 55.741 55.803 0.028 0.000 0.935 71 Q CB -0.224 28.533 28.738 0.031 0.000 1.557 71 Q HN 0.286 nan 8.270 nan 0.000 0.563 72 V N 5.344 125.273 119.914 0.024 0.000 2.415 72 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 72 V C 0.307 176.419 176.094 0.030 0.000 1.042 72 V CA -0.119 62.194 62.300 0.022 0.000 1.000 72 V CB 0.261 32.096 31.823 0.019 0.000 1.015 72 V HN 0.555 nan 8.190 nan 0.000 0.478 73 R N 4.027 124.546 120.500 0.030 0.000 2.265 73 R HA 0.578 4.918 4.340 -0.000 0.000 0.328 73 R C -1.004 175.319 176.300 0.038 0.000 0.969 73 R CA -0.664 55.461 56.100 0.042 0.000 0.832 73 R CB 1.701 32.027 30.300 0.043 0.000 1.139 73 R HN 0.486 nan 8.270 nan 0.000 0.457 74 V N 4.658 124.598 119.914 0.042 0.000 2.546 74 V HA 0.160 4.280 4.120 -0.000 0.000 0.284 74 V C 0.601 176.721 176.094 0.043 0.000 1.050 74 V CA -0.382 61.939 62.300 0.035 0.000 0.981 74 V CB 1.545 33.384 31.823 0.027 0.000 0.990 74 V HN 0.697 nan 8.190 nan 0.000 0.474 75 L N 4.626 125.869 121.223 0.033 0.000 3.100 75 L HA 0.546 4.886 4.340 -0.000 0.000 0.259 75 L C 0.959 177.844 176.870 0.026 0.000 1.316 75 L CA -0.410 54.450 54.840 0.034 0.000 0.992 75 L CB 0.084 42.159 42.059 0.025 0.000 1.390 75 L HN 0.809 nan 8.230 nan 0.000 0.550 76 A N 0.492 123.328 122.820 0.025 0.000 2.587 76 A HA -0.064 4.256 4.320 -0.000 0.000 0.233 76 A C 0.802 178.396 177.584 0.017 0.000 1.049 76 A CA 0.326 52.373 52.037 0.018 0.000 0.754 76 A CB 0.107 19.116 19.000 0.014 0.000 0.977 76 A HN 0.622 nan 8.150 nan 0.000 0.509 77 I N 2.260 122.837 120.570 0.013 0.000 3.780 77 I HA 0.223 4.393 4.170 -0.000 0.000 0.312 77 I C 1.209 177.331 176.117 0.010 0.000 1.377 77 I CA -0.166 61.141 61.300 0.011 0.000 1.224 77 I CB -0.734 37.272 38.000 0.009 0.000 1.110 77 I HN 0.683 nan 8.210 nan 0.000 0.418 78 A N 1.709 124.535 122.820 0.010 0.000 2.507 78 A HA -0.006 4.314 4.320 -0.000 0.000 0.281 78 A C 1.370 178.958 177.584 0.008 0.000 1.154 78 A CA 0.163 52.205 52.037 0.007 0.000 0.828 78 A CB -0.114 18.889 19.000 0.006 0.000 1.069 78 A HN 0.614 nan 8.150 nan 0.000 0.522 79 K N 2.312 122.715 120.400 0.006 0.000 1.988 79 K HA -0.229 4.091 4.320 -0.000 0.000 0.231 79 K C 1.234 177.838 176.600 0.007 0.000 1.044 79 K CA 2.081 58.372 56.287 0.006 0.000 1.013 79 K CB -0.082 32.421 32.500 0.004 0.000 0.736 79 K HN 0.909 nan 8.250 nan 0.000 0.446 80 G N -0.642 108.161 108.800 0.005 0.000 5.371 80 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 80 G HA3 0.110 4.070 3.960 -0.000 0.000 0.208 80 G C -0.414 174.487 174.900 0.002 0.000 0.815 80 G CA -0.373 44.730 45.100 0.004 0.000 0.735 80 G HN 0.219 nan 8.290 nan 0.000 0.284 81 E N 0.027 120.227 120.200 0.000 0.000 2.948 81 E HA 0.178 4.528 4.350 -0.000 0.000 0.186 81 E C -0.020 176.577 176.600 -0.004 0.000 0.951 81 E CA -0.028 56.370 56.400 -0.002 0.000 1.308 81 E CB 0.717 30.416 29.700 -0.002 0.000 1.037 81 E HN 0.219 nan 8.360 nan 0.000 0.469 82 K N 0.954 121.352 120.400 -0.004 0.000 3.307 82 K HA 0.262 4.582 4.320 -0.000 0.000 0.188 82 K C 0.004 176.599 176.600 -0.009 0.000 1.063 82 K CA 0.033 56.316 56.287 -0.007 0.000 0.949 82 K CB 0.883 33.380 32.500 -0.003 0.000 0.707 82 K HN -0.018 nan 8.250 nan 0.000 0.441 83 I N 0.233 120.795 120.570 -0.013 0.000 4.288 83 I HA 0.065 4.235 4.170 -0.000 0.000 0.331 83 I C 0.975 177.066 176.117 -0.044 0.000 1.322 83 I CA 0.475 61.764 61.300 -0.018 0.000 1.149 83 I CB 0.313 38.311 38.000 -0.004 0.000 1.112 83 I HN 0.082 nan 8.210 nan 0.000 0.403 84 K N 0.576 120.953 120.400 -0.040 0.000 2.374 84 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 84 K C 1.227 177.796 176.600 -0.052 0.000 1.023 84 K CA 0.339 56.595 56.287 -0.052 0.000 1.103 84 K CB 0.725 33.203 32.500 -0.036 0.000 0.848 84 K HN 0.163 nan 8.250 nan 0.000 0.528 85 E N -0.515 119.660 120.200 -0.042 0.000 2.603 85 E HA 0.138 4.488 4.350 -0.000 0.000 0.224 85 E C 0.641 177.222 176.600 -0.031 0.000 0.896 85 E CA 0.035 56.414 56.400 -0.035 0.000 1.224 85 E CB 1.033 30.720 29.700 -0.023 0.000 1.206 85 E HN 0.167 nan 8.360 nan 0.000 0.576 86 A N 1.020 123.821 122.820 -0.031 0.000 2.276 86 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 86 A C 1.210 178.776 177.584 -0.030 0.000 1.230 86 A CA 0.432 52.458 52.037 -0.020 0.000 0.844 86 A CB -0.121 18.874 19.000 -0.008 0.000 0.860 86 A HN 0.076 nan 8.150 nan 0.000 0.486 87 E N -0.482 119.683 120.200 -0.059 0.000 2.572 87 E HA 0.067 4.417 4.350 -0.000 0.000 0.220 87 E C -0.645 175.916 176.600 -0.066 0.000 0.945 87 E CA 0.086 56.431 56.400 -0.091 0.000 1.070 87 E CB 0.548 30.130 29.700 -0.197 0.000 1.090 87 E HN 0.687 nan 8.360 nan 0.000 0.506 88 E N 0.281 120.453 120.200 -0.046 0.000 3.386 88 E HA 0.477 4.827 4.350 -0.000 0.000 0.236 88 E C -0.309 176.280 176.600 -0.019 0.000 1.227 88 E CA -0.246 56.135 56.400 -0.032 0.000 0.970 88 E CB 1.645 31.323 29.700 -0.036 0.000 1.343 88 E HN 0.149 nan 8.360 nan 0.000 0.397 89 A N 0.705 123.519 122.820 -0.011 0.000 2.509 89 A HA 0.436 4.756 4.320 -0.000 0.000 0.169 89 A C 1.012 178.597 177.584 0.002 0.000 1.956 89 A CA 0.083 52.117 52.037 -0.005 0.000 1.166 89 A CB 0.358 19.355 19.000 -0.006 0.000 1.180 89 A HN 0.569 nan 8.150 nan 0.000 0.406 90 G N -1.148 107.654 108.800 0.004 0.000 3.034 90 G HA2 0.589 4.549 3.960 -0.000 0.000 0.222 90 G HA3 0.589 4.549 3.960 -0.000 0.000 0.222 90 G C -0.064 174.845 174.900 0.015 0.000 0.980 90 G CA 1.090 46.196 45.100 0.011 0.000 1.008 90 G HN 1.913 nan 8.290 nan 0.000 0.632 91 A N -0.290 122.538 122.820 0.014 0.000 2.524 91 A HA 0.830 5.150 4.320 -0.000 0.000 0.303 91 A C 0.153 177.754 177.584 0.028 0.000 1.195 91 A CA 0.493 52.546 52.037 0.026 0.000 0.651 91 A CB 0.569 19.583 19.000 0.025 0.000 1.323 91 A HN 0.211 nan 8.150 nan 0.000 0.479 92 D N -2.172 118.266 120.400 0.064 0.000 2.504 92 D HA 0.272 4.912 4.640 -0.000 0.000 0.276 92 D C -0.198 176.149 176.300 0.078 0.000 1.073 92 D CA 0.858 54.916 54.000 0.098 0.000 0.905 92 D CB 0.468 41.380 40.800 0.187 0.000 1.350 92 D HN 0.409 nan 8.370 nan 0.000 0.496 93 Y N -0.245 120.058 120.300 0.005 0.000 2.829 93 Y HA 0.502 5.052 4.550 -0.000 0.000 0.322 93 Y C -0.359 175.543 175.900 0.004 0.000 1.357 93 Y CA -0.987 57.115 58.100 0.004 0.000 1.081 93 Y CB 2.064 40.527 38.460 0.004 0.000 1.339 93 Y HN -0.111 nan 8.280 nan 0.000 0.469 94 V N -1.871 118.163 119.914 0.200 0.000 3.285 94 V HA 0.989 5.109 4.120 -0.000 0.000 0.293 94 V C -0.741 175.414 176.094 0.102 0.000 1.563 94 V CA -0.667 61.697 62.300 0.106 0.000 1.058 94 V CB 1.183 33.035 31.823 0.047 0.000 1.142 94 V HN 1.044 nan 8.190 nan 0.000 0.470 95 G N -1.806 107.031 108.800 0.061 0.000 2.816 95 G HA2 0.896 4.856 3.960 -0.000 0.000 0.288 95 G HA3 0.896 4.856 3.960 -0.000 0.000 0.288 95 G C -0.337 174.583 174.900 0.033 0.000 1.334 95 G CA -0.211 44.919 45.100 0.049 0.000 0.978 95 G HN 1.476 nan 8.290 nan 0.000 0.493 96 G N -1.658 107.158 108.800 0.027 0.000 3.252 96 G HA2 0.496 4.456 3.960 -0.000 0.000 0.181 96 G HA3 0.496 4.456 3.960 -0.000 0.000 0.181 96 G C 0.128 175.037 174.900 0.015 0.000 1.187 96 G CA -0.252 44.860 45.100 0.020 0.000 0.886 96 G HN 0.485 nan 8.290 nan 0.000 0.615 97 E N -0.127 120.080 120.200 0.012 0.000 2.474 97 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 97 E C 1.617 178.222 176.600 0.009 0.000 1.041 97 E CA 0.266 56.671 56.400 0.010 0.000 0.874 97 E CB 0.628 30.332 29.700 0.008 0.000 0.914 97 E HN 0.564 nan 8.360 nan 0.000 0.498 98 E N 0.767 120.973 120.200 0.011 0.000 2.190 98 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 98 E C 1.584 178.190 176.600 0.010 0.000 0.978 98 E CA 0.447 56.853 56.400 0.010 0.000 0.839 98 E CB 0.166 29.873 29.700 0.012 0.000 0.787 98 E HN 0.238 nan 8.360 nan 0.000 0.473 99 I N 1.455 122.032 120.570 0.012 0.000 3.550 99 I HA -0.082 4.088 4.170 -0.000 0.000 0.295 99 I C 1.288 177.410 176.117 0.009 0.000 1.291 99 I CA 0.059 61.365 61.300 0.011 0.000 1.298 99 I CB 0.039 38.048 38.000 0.015 0.000 1.026 99 I HN 0.124 nan 8.210 nan 0.000 0.491 100 I N 0.334 120.909 120.570 0.008 0.000 2.852 100 I HA -0.056 4.114 4.170 -0.000 0.000 0.264 100 I C 1.711 177.830 176.117 0.005 0.000 1.179 100 I CA 1.288 62.592 61.300 0.006 0.000 1.480 100 I CB -0.452 37.552 38.000 0.006 0.000 1.111 100 I HN 0.383 nan 8.210 nan 0.000 0.441 101 Q N -0.206 119.597 119.800 0.005 0.000 2.113 101 Q HA 0.143 4.483 4.340 -0.000 0.000 0.225 101 Q C 1.717 177.719 176.000 0.003 0.000 0.786 101 Q CA 0.198 56.004 55.803 0.004 0.000 0.989 101 Q CB 0.710 29.450 28.738 0.004 0.000 1.174 101 Q HN 0.411 nan 8.270 nan 0.000 0.470 102 K N 0.212 120.614 120.400 0.004 0.000 2.334 102 K HA 0.289 4.609 4.320 -0.000 0.000 0.195 102 K C 1.368 177.969 176.600 0.002 0.000 1.045 102 K CA 0.998 57.287 56.287 0.003 0.000 1.004 102 K CB -0.225 32.278 32.500 0.005 0.000 0.837 102 K HN 0.224 nan 8.250 nan 0.000 0.510 103 I N -0.665 119.906 120.570 0.002 0.000 4.081 103 I HA 0.653 4.823 4.170 -0.000 0.000 0.333 103 I C 2.201 178.318 176.117 -0.000 0.000 1.413 103 I CA 0.696 61.996 61.300 -0.000 0.000 1.110 103 I CB -0.217 37.783 38.000 -0.000 0.000 1.082 103 I HN 0.352 nan 8.210 nan 0.000 0.402 104 L N -0.908 120.315 121.223 0.001 0.000 2.408 104 L HA 0.487 4.827 4.340 -0.000 0.000 0.215 104 L C 1.677 178.547 176.870 0.000 0.000 1.081 104 L CA 1.582 56.423 54.840 0.001 0.000 0.840 104 L CB -1.379 40.681 42.059 0.001 0.000 1.002 104 L HN 0.710 nan 8.230 nan 0.000 0.468 105 D N -0.045 120.355 120.400 0.000 0.000 2.889 105 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 105 D C 0.676 176.975 176.300 -0.001 0.000 1.270 105 D CA 0.512 54.512 54.000 -0.000 0.000 0.838 105 D CB -0.098 40.703 40.800 0.000 0.000 1.040 105 D HN 0.945 nan 8.370 nan 0.000 0.480 106 G N -2.731 106.068 108.800 -0.001 0.000 2.690 106 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 106 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 106 G C -0.139 174.759 174.900 -0.003 0.000 1.403 106 G CA 0.131 45.230 45.100 -0.002 0.000 0.864 106 G HN 0.752 nan 8.290 nan 0.000 0.480 107 W N -1.173 120.125 121.300 -0.003 0.000 2.653 107 W HA 0.626 5.286 4.660 -0.000 0.000 0.391 107 W C 0.586 177.103 176.519 -0.004 0.000 0.962 107 W CA 0.631 57.974 57.345 -0.003 0.000 1.900 107 W CB -0.311 29.147 29.460 -0.003 0.000 1.176 107 W HN 1.502 nan 8.180 nan 0.000 0.582 108 M N 0.260 119.857 119.600 -0.005 0.000 5.337 108 M HA 0.519 4.999 4.480 -0.000 0.000 0.630 108 M C -0.274 176.021 176.300 -0.009 0.000 2.346 108 M CA 1.049 56.344 55.300 -0.007 0.000 0.364 108 M CB -0.388 32.207 32.600 -0.007 0.000 1.453 108 M HN 0.713 nan 8.290 nan 0.000 0.676 109 D N -0.733 119.663 120.400 -0.008 0.000 2.912 109 D HA 0.805 5.445 4.640 -0.000 0.000 0.170 109 D C 0.770 177.065 176.300 -0.007 0.000 1.484 109 D CA 1.125 55.120 54.000 -0.008 0.000 1.542 109 D CB -0.301 40.496 40.800 -0.006 0.000 1.344 109 D HN 1.754 nan 8.370 nan 0.000 0.222 120 M N 0.998 120.604 119.600 0.010 0.000 2.663 120 M HA 0.765 5.245 4.480 -0.000 0.000 0.252 120 M C 0.031 176.336 176.300 0.008 0.000 1.173 120 M CA 0.386 55.692 55.300 0.009 0.000 0.838 120 M CB 0.474 33.077 32.600 0.006 0.000 2.811 120 M HN 2.539 nan 8.290 nan 0.000 0.382 121 G N 1.905 110.711 108.800 0.010 0.000 2.741 121 G HA2 0.659 4.619 3.960 -0.000 0.000 0.301 121 G HA3 0.659 4.619 3.960 -0.000 0.000 0.301 121 G C 0.457 175.362 174.900 0.007 0.000 0.834 121 G CA 0.564 45.669 45.100 0.008 0.000 1.683 121 G HN 2.020 nan 8.290 nan 0.000 0.506 122 A N 1.626 124.450 122.820 0.006 0.000 2.386 122 A HA 0.651 4.971 4.320 -0.000 0.000 0.248 122 A C 0.901 178.488 177.584 0.004 0.000 1.082 122 A CA 0.041 52.081 52.037 0.005 0.000 0.789 122 A CB 0.474 19.476 19.000 0.004 0.000 1.025 122 A HN 1.797 nan 8.150 nan 0.000 0.490 123 V N 2.215 122.132 119.914 0.004 0.000 2.442 123 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 123 V C 1.127 177.223 176.094 0.003 0.000 0.989 123 V CA 0.612 62.915 62.300 0.004 0.000 1.123 123 V CB -1.246 30.579 31.823 0.003 0.000 1.008 123 V HN 1.262 nan 8.190 nan 0.000 0.469 124 G N 3.425 112.227 108.800 0.003 0.000 2.690 124 G HA2 0.577 4.537 3.960 -0.000 0.000 0.239 124 G HA3 0.577 4.537 3.960 -0.000 0.000 0.239 124 G C 0.832 175.733 174.900 0.002 0.000 1.233 124 G CA 0.963 46.064 45.100 0.002 0.000 0.847 124 G HN 2.675 nan 8.290 nan 0.000 0.588 125 S N -1.125 114.576 115.700 0.001 0.000 4.156 125 S HA 0.262 4.732 4.470 -0.000 0.000 0.624 125 S C 1.388 175.989 174.600 0.001 0.000 1.869 125 S CA 2.107 60.308 58.200 0.001 0.000 4.246 125 S CB -1.450 61.751 63.200 0.001 0.000 0.202 125 S HN 2.179 nan 8.310 nan 0.000 0.460 126 K N -0.749 119.651 120.400 0.001 0.000 2.684 126 K HA 0.880 5.200 4.320 -0.000 0.000 0.189 126 K C 0.665 177.266 176.600 0.001 0.000 1.154 126 K CA 1.244 57.532 56.287 0.001 0.000 1.109 126 K CB -0.412 32.088 32.500 0.001 0.000 0.826 126 K HN 2.319 nan 8.250 nan 0.000 0.501 127 L N 1.147 122.371 121.223 0.001 0.000 2.385 127 L HA 0.736 5.076 4.340 -0.000 0.000 0.281 127 L C 1.161 178.032 176.870 0.002 0.000 1.106 127 L CA -0.096 54.745 54.840 0.002 0.000 0.856 127 L CB -0.066 41.994 42.059 0.002 0.000 1.186 127 L HN 0.638 nan 8.230 nan 0.000 0.453 128 G N 2.323 111.124 108.800 0.002 0.000 2.991 128 G HA2 0.374 4.334 3.960 -0.000 0.000 0.262 128 G HA3 0.374 4.334 3.960 -0.000 0.000 0.262 128 G C 1.054 175.955 174.900 0.002 0.000 0.765 128 G CA 0.421 45.522 45.100 0.002 0.000 2.051 128 G HN 1.562 nan 8.290 nan 0.000 0.602 129 R N 0.111 120.613 120.500 0.003 0.000 2.400 129 R HA 0.307 4.647 4.340 -0.000 0.000 0.207 129 R C 1.469 177.771 176.300 0.003 0.000 1.192 129 R CA 0.802 56.904 56.100 0.003 0.000 1.181 129 R CB -1.332 28.971 30.300 0.004 0.000 0.947 129 R HN 1.072 nan 8.270 nan 0.000 0.479 130 I N -0.404 120.167 120.570 0.003 0.000 2.882 130 I HA 0.640 4.810 4.170 -0.000 0.000 0.276 130 I C 1.597 177.715 176.117 0.002 0.000 1.096 130 I CA 0.755 62.056 61.300 0.002 0.000 1.872 130 I CB -0.701 37.300 38.000 0.002 0.000 1.383 130 I HN 0.580 nan 8.210 nan 0.000 0.758 131 L N 0.126 121.351 121.223 0.003 0.000 2.731 131 L HA 0.783 5.123 4.340 -0.000 0.000 0.240 131 L C 1.719 178.591 176.870 0.004 0.000 1.120 131 L CA 1.143 55.985 54.840 0.003 0.000 0.913 131 L CB -0.342 41.719 42.059 0.003 0.000 1.213 131 L HN 0.650 nan 8.230 nan 0.000 0.515 132 G N -0.885 107.918 108.800 0.004 0.000 2.798 132 G HA2 0.426 4.386 3.960 -0.000 0.000 0.202 132 G HA3 0.426 4.386 3.960 -0.000 0.000 0.202 132 G C -0.916 173.986 174.900 0.003 0.000 1.149 132 G CA 0.995 46.097 45.100 0.004 0.000 0.713 132 G HN 0.524 nan 8.290 nan 0.000 0.749 133 P HA 0.689 nan 4.420 nan 0.000 0.212 133 P C -0.268 177.033 177.300 0.002 0.000 1.860 133 P CA 0.566 63.668 63.100 0.003 0.000 1.135 133 P CB -0.154 31.547 31.700 0.003 0.000 1.801 134 R N 0.121 120.622 120.500 0.001 0.000 2.548 134 R HA 0.665 5.005 4.340 -0.000 0.000 0.449 134 R C 0.869 177.170 176.300 0.001 0.000 0.928 134 R CA 1.128 57.229 56.100 0.001 0.000 1.107 134 R CB 0.049 30.350 30.300 0.001 0.000 1.557 134 R HN 0.815 nan 8.270 nan 0.000 0.584 135 G N -1.230 107.571 108.800 0.000 0.000 4.328 135 G HA2 0.486 4.446 3.960 -0.000 0.000 0.133 135 G HA3 0.486 4.446 3.960 -0.000 0.000 0.133 135 G C 0.641 175.540 174.900 -0.000 0.000 1.397 135 G CA 0.552 45.653 45.100 0.000 0.000 1.001 135 G HN 1.173 nan 8.290 nan 0.000 0.325 140 P HA 0.991 nan 4.420 nan 0.000 0.294 140 P C -1.050 176.249 177.300 -0.001 0.000 0.772 140 P CA 1.064 64.164 63.100 -0.001 0.000 0.506 140 P CB -0.282 31.418 31.700 -0.000 0.000 1.350 141 K N -1.725 118.675 120.400 -0.000 0.000 2.238 141 K HA 0.915 5.235 4.320 -0.000 0.000 0.239 141 K C 0.137 176.737 176.600 0.001 0.000 0.987 141 K CA 0.136 56.422 56.287 -0.000 0.000 0.857 141 K CB 1.450 33.950 32.500 0.001 0.000 1.154 141 K HN 1.938 nan 8.250 nan 0.000 0.439 142 A N 0.359 123.180 122.820 0.001 0.000 2.716 142 A HA 0.471 4.791 4.320 -0.000 0.000 0.206 142 A C 0.774 178.358 177.584 0.001 0.000 1.811 142 A CA 0.390 52.428 52.037 0.001 0.000 1.537 142 A CB -0.478 18.523 19.000 0.001 0.000 0.975 142 A HN 1.548 nan 8.150 nan 0.000 0.698 143 G N 0.025 108.825 108.800 0.001 0.000 2.467 143 G HA2 0.523 4.483 3.960 -0.000 0.000 0.243 143 G HA3 0.523 4.483 3.960 -0.000 0.000 0.243 143 G C 0.889 175.790 174.900 0.001 0.000 1.521 143 G CA 0.874 45.974 45.100 0.000 0.000 1.055 143 G HN 1.008 nan 8.290 nan 0.000 0.553 144 T N -2.053 112.502 114.554 0.001 0.000 3.560 144 T HA 0.709 5.059 4.350 -0.000 0.000 0.350 144 T C 0.389 175.091 174.700 0.003 0.000 1.264 144 T CA 1.350 63.451 62.100 0.002 0.000 0.924 144 T CB -0.338 68.531 68.868 0.001 0.000 1.997 144 T HN 1.873 nan 8.240 nan 0.000 0.553 145 V N -1.366 118.549 119.914 0.003 0.000 3.204 145 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 145 V C 0.568 176.664 176.094 0.003 0.000 1.328 145 V CA -0.717 61.586 62.300 0.004 0.000 1.035 145 V CB 1.391 33.216 31.823 0.004 0.000 1.095 145 V HN 1.332 nan 8.190 nan 0.000 0.442 146 G N -0.154 108.648 108.800 0.004 0.000 2.661 146 G HA2 0.658 4.618 3.960 -0.000 0.000 0.272 146 G HA3 0.658 4.618 3.960 -0.000 0.000 0.272 146 G C -0.157 174.744 174.900 0.002 0.000 1.296 146 G CA 0.663 45.765 45.100 0.003 0.000 0.998 146 G HN 2.283 nan 8.290 nan 0.000 0.553 147 F N -1.057 118.894 119.950 0.002 0.000 2.532 147 F HA 0.724 5.251 4.527 -0.000 0.000 0.365 147 F C 0.347 176.148 175.800 0.001 0.000 1.112 147 F CA -0.251 57.750 58.000 0.001 0.000 1.082 147 F CB 0.377 39.378 39.000 0.001 0.000 1.319 147 F HN 1.558 nan 8.300 nan 0.000 0.457 148 N N 0.406 119.106 118.700 0.000 0.000 4.308 148 N HA 0.548 5.288 4.740 -0.000 0.000 0.168 148 N C -0.867 174.643 175.510 -0.001 0.000 1.348 148 N CA 0.123 53.172 53.050 -0.000 0.000 0.882 148 N CB -0.407 38.079 38.487 -0.001 0.000 1.713 148 N HN 2.136 nan 8.380 nan 0.000 0.818 149 I N 0.080 120.650 120.570 -0.000 0.000 2.320 149 I HA 0.853 5.023 4.170 -0.000 0.000 0.283 149 I C 1.333 177.449 176.117 -0.001 0.000 1.086 149 I CA 0.612 61.911 61.300 -0.000 0.000 1.539 149 I CB -0.036 37.964 38.000 0.000 0.000 1.504 149 I HN 1.439 nan 8.210 nan 0.000 0.661 150 G N 0.480 109.279 108.800 -0.002 0.000 3.668 150 G HA2 0.676 4.636 3.960 -0.000 0.000 0.185 150 G HA3 0.676 4.636 3.960 -0.000 0.000 0.185 150 G C -0.023 174.875 174.900 -0.004 0.000 1.159 150 G CA 1.411 46.510 45.100 -0.002 0.000 0.875 150 G HN 1.818 nan 8.290 nan 0.000 0.689 151 E N -1.906 118.292 120.200 -0.004 0.000 2.720 151 E HA 0.535 4.885 4.350 -0.000 0.000 0.298 151 E C -0.237 176.359 176.600 -0.006 0.000 1.150 151 E CA -0.191 56.206 56.400 -0.006 0.000 0.921 151 E CB -0.616 29.080 29.700 -0.007 0.000 1.164 151 E HN 1.634 nan 8.360 nan 0.000 0.447 152 I N 0.434 121.000 120.570 -0.007 0.000 2.848 152 I HA 0.692 4.862 4.170 -0.000 0.000 0.274 152 I C 1.213 177.325 176.117 -0.007 0.000 1.049 152 I CA 1.686 62.983 61.300 -0.006 0.000 2.038 152 I CB -2.061 35.934 38.000 -0.007 0.000 1.403 152 I HN 2.274 nan 8.210 nan 0.000 0.847 153 I N -0.987 119.579 120.570 -0.006 0.000 2.501 153 I HA 0.994 5.164 4.170 -0.000 0.000 0.314 153 I C -0.114 176.000 176.117 -0.005 0.000 2.272 153 I CA -0.003 61.293 61.300 -0.006 0.000 0.979 153 I CB 0.379 38.373 38.000 -0.009 0.000 1.642 153 I HN 2.032 nan 8.210 nan 0.000 0.609 154 R N -1.472 119.025 120.500 -0.004 0.000 3.309 154 R HA 0.854 5.194 4.340 -0.000 0.000 0.270 154 R C 0.442 176.740 176.300 -0.003 0.000 0.901 154 R CA 1.240 57.338 56.100 -0.004 0.000 0.793 154 R CB -1.068 29.230 30.300 -0.002 0.000 1.578 154 R HN 2.784 nan 8.270 nan 0.000 0.475 155 E N -0.519 119.679 120.200 -0.002 0.000 2.465 155 E HA 0.584 4.934 4.350 -0.000 0.000 0.191 155 E C 0.820 177.419 176.600 -0.001 0.000 1.053 155 E CA 1.280 57.678 56.400 -0.002 0.000 0.869 155 E CB -0.013 29.686 29.700 -0.002 0.000 0.977 155 E HN 2.275 nan 8.360 nan 0.000 0.483 156 I N -0.435 120.135 120.570 -0.001 0.000 2.787 156 I HA 0.785 4.955 4.170 -0.000 0.000 0.275 156 I C -0.055 176.063 176.117 0.001 0.000 1.371 156 I CA -0.254 61.046 61.300 0.000 0.000 0.949 156 I CB 0.531 38.531 38.000 -0.000 0.000 1.407 156 I HN 0.356 nan 8.210 nan 0.000 0.557 157 K N 1.892 122.293 120.400 0.001 0.000 2.463 157 K HA 1.053 5.373 4.320 -0.000 0.000 0.255 157 K C -0.226 176.376 176.600 0.004 0.000 0.942 157 K CA 0.273 56.561 56.287 0.002 0.000 0.814 157 K CB 1.569 34.069 32.500 0.000 0.000 1.122 157 K HN 2.647 nan 8.250 nan 0.000 0.425 158 A N -0.317 122.507 122.820 0.005 0.000 4.056 158 A HA 0.792 5.112 4.320 -0.000 0.000 0.277 158 A C 1.231 178.820 177.584 0.009 0.000 1.037 158 A CA 0.629 52.670 52.037 0.008 0.000 0.572 158 A CB -0.458 18.546 19.000 0.008 0.000 1.685 158 A HN 2.332 nan 8.150 nan 0.000 0.799 159 G N -2.236 106.570 108.800 0.011 0.000 2.256 159 G HA2 0.038 3.998 3.960 -0.000 0.000 0.279 159 G HA3 0.038 3.998 3.960 -0.000 0.000 0.279 159 G C 0.732 175.638 174.900 0.011 0.000 0.998 159 G CA 2.300 47.407 45.100 0.011 0.000 0.720 159 G HN 2.204 nan 8.290 nan 0.000 0.521 160 R N -1.765 118.742 120.500 0.012 0.000 2.596 160 R HA 0.805 5.145 4.340 -0.000 0.000 0.369 160 R C 0.730 177.039 176.300 0.015 0.000 1.042 160 R CA 1.225 57.332 56.100 0.012 0.000 1.120 160 R CB -0.405 29.901 30.300 0.010 0.000 1.353 160 R HN 2.098 nan 8.270 nan 0.000 0.564 161 I N -1.421 119.160 120.570 0.017 0.000 2.678 161 I HA 0.807 4.977 4.170 -0.000 0.000 0.269 161 I C -0.139 175.994 176.117 0.027 0.000 1.323 161 I CA 0.413 61.725 61.300 0.021 0.000 0.982 161 I CB 0.359 38.373 38.000 0.022 0.000 1.321 161 I HN 0.654 nan 8.210 nan 0.000 0.519 162 E N 2.209 122.424 120.200 0.025 0.000 3.016 162 E HA 0.790 5.140 4.350 -0.000 0.000 0.275 162 E C 0.882 177.498 176.600 0.025 0.000 1.124 162 E CA 1.057 57.479 56.400 0.035 0.000 1.928 162 E CB -0.407 29.318 29.700 0.042 0.000 2.292 162 E HN 2.182 nan 8.360 nan 0.000 1.055 163 F N 0.779 120.743 119.950 0.023 0.000 2.213 163 F HA 0.905 5.432 4.527 -0.000 0.000 0.297 163 F C 1.458 177.259 175.800 0.001 0.000 1.094 163 F CA 1.011 59.019 58.000 0.012 0.000 1.121 163 F CB -0.452 38.559 39.000 0.018 0.000 1.622 163 F HN 1.244 nan 8.300 nan 0.000 0.521 164 R N -1.367 119.130 120.500 -0.005 0.000 3.315 164 R HA 0.837 5.177 4.340 -0.000 0.000 0.239 164 R C -0.492 175.802 176.300 -0.010 0.000 1.532 164 R CA -0.094 56.001 56.100 -0.010 0.000 1.033 164 R CB -0.137 30.153 30.300 -0.017 0.000 1.586 164 R HN 2.586 nan 8.270 nan 0.000 0.512 165 N N -1.184 117.507 118.700 -0.015 0.000 2.406 165 N HA 0.569 5.309 4.740 -0.000 0.000 0.283 165 N C -1.282 174.213 175.510 -0.024 0.000 1.074 165 N CA 0.164 53.204 53.050 -0.017 0.000 0.916 165 N CB 1.834 40.315 38.487 -0.011 0.000 1.639 165 N HN 1.399 nan 8.380 nan 0.000 0.485 166 D N 0.063 120.444 120.400 -0.031 0.000 2.575 166 D HA 0.759 5.399 4.640 -0.000 0.000 0.250 166 D C 0.609 176.885 176.300 -0.040 0.000 1.279 166 D CA 0.405 54.380 54.000 -0.042 0.000 0.925 166 D CB 0.716 41.478 40.800 -0.063 0.000 1.261 166 D HN 1.030 nan 8.370 nan 0.000 0.567 167 K N -0.282 120.098 120.400 -0.033 0.000 3.018 167 K HA 0.856 5.176 4.320 -0.000 0.000 0.341 167 K C 1.203 177.783 176.600 -0.033 0.000 1.018 167 K CA 0.895 57.166 56.287 -0.027 0.000 1.146 167 K CB -0.773 31.716 32.500 -0.020 0.000 1.160 167 K HN 1.438 nan 8.250 nan 0.000 0.471 168 T N -0.862 113.677 114.554 -0.025 0.000 2.829 168 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 168 T C 0.981 175.669 174.700 -0.020 0.000 0.990 168 T CA -0.087 61.998 62.100 -0.024 0.000 1.028 168 T CB 1.032 69.890 68.868 -0.017 0.000 0.951 168 T HN 0.908 nan 8.240 nan 0.000 0.460 169 G N 0.787 109.574 108.800 -0.021 0.000 3.327 169 G HA2 0.488 4.448 3.960 -0.000 0.000 0.240 169 G HA3 0.488 4.448 3.960 -0.000 0.000 0.240 169 G C 1.329 176.228 174.900 -0.002 0.000 1.222 169 G CA 0.747 45.841 45.100 -0.010 0.000 0.871 169 G HN 1.855 nan 8.290 nan 0.000 0.525 170 A N -0.407 122.410 122.820 -0.004 0.000 1.265 170 A HA -0.395 3.925 4.320 -0.000 0.000 0.291 170 A C 2.393 179.978 177.584 0.002 0.000 1.196 170 A CA 3.086 55.122 52.037 -0.001 0.000 1.094 170 A CB -1.665 17.335 19.000 0.000 0.000 1.471 170 A HN 1.436 nan 8.150 nan 0.000 0.723 171 I N -1.074 119.499 120.570 0.006 0.000 2.916 171 I HA 0.425 4.595 4.170 -0.000 0.000 0.267 171 I C 1.711 177.835 176.117 0.012 0.000 1.263 171 I CA 2.679 63.984 61.300 0.009 0.000 1.471 171 I CB -1.944 36.063 38.000 0.012 0.000 1.089 171 I HN 2.610 nan 8.210 nan 0.000 0.468 172 H N -2.115 116.961 119.070 0.010 0.000 5.381 172 H HA 0.795 5.351 4.556 -0.000 0.000 0.787 172 H C 0.452 175.776 175.328 -0.007 0.000 1.983 172 H CA -0.433 55.621 56.048 0.010 0.000 1.552 172 H CB -0.660 29.120 29.762 0.030 0.000 3.941 172 H HN 1.559 nan 8.280 nan 0.000 0.557 173 A N 3.721 126.529 122.820 -0.020 0.000 3.291 173 A HA 0.788 5.108 4.320 -0.000 0.000 0.157 173 A C 0.861 178.396 177.584 -0.081 0.000 0.779 173 A CA 2.381 54.394 52.037 -0.041 0.000 1.190 173 A CB -1.482 17.498 19.000 -0.033 0.000 0.838 173 A HN 2.216 nan 8.150 nan 0.000 0.524 174 P HA 0.244 nan 4.420 nan 0.000 0.298 174 P C 0.466 177.618 177.300 -0.246 0.000 1.946 174 P CA 3.416 66.439 63.100 -0.128 0.000 1.748 174 P CB -1.796 29.841 31.700 -0.104 0.000 0.279 175 V N -3.648 116.003 119.914 -0.439 0.000 3.625 175 V HA 0.368 4.488 4.120 -0.000 0.000 0.501 175 V C 0.727 176.609 176.094 -0.353 0.000 0.682 175 V CA 1.923 63.717 62.300 -0.843 0.000 2.035 175 V CB -1.614 29.547 31.823 -1.105 0.000 2.457 175 V HN 2.396 nan 8.190 nan 0.000 0.508 176 G N 2.847 111.520 108.800 -0.212 0.000 2.488 176 G HA2 1.043 5.003 3.960 -0.000 0.000 0.301 176 G HA3 1.043 5.003 3.960 -0.000 0.000 0.301 176 G C -0.256 174.617 174.900 -0.045 0.000 1.339 176 G CA 0.362 45.406 45.100 -0.095 0.000 0.803 176 G HN 2.530 nan 8.290 nan 0.000 0.482 177 K N -1.065 119.311 120.400 -0.039 0.000 2.485 177 K HA 0.666 4.986 4.320 -0.000 0.000 0.277 177 K C 0.957 177.533 176.600 -0.039 0.000 0.990 177 K CA 1.302 57.566 56.287 -0.040 0.000 0.994 177 K CB 0.670 33.145 32.500 -0.042 0.000 0.906 177 K HN 1.918 nan 8.250 nan 0.000 0.488 178 A N 0.573 123.363 122.820 -0.051 0.000 2.579 178 A HA 0.814 5.134 4.320 -0.000 0.000 0.220 178 A C 1.220 178.757 177.584 -0.079 0.000 2.352 178 A CA 1.401 53.409 52.037 -0.049 0.000 1.183 178 A CB -0.178 18.797 19.000 -0.042 0.000 1.311 178 A HN 1.983 nan 8.150 nan 0.000 0.534 179 S N -3.481 112.147 115.700 -0.119 0.000 2.661 179 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 179 S C -0.545 173.925 174.600 -0.217 0.000 1.162 179 S CA -0.151 57.934 58.200 -0.192 0.000 0.817 179 S CB -0.395 62.698 63.200 -0.178 0.000 1.141 179 S HN 1.834 nan 8.310 nan 0.000 0.477 180 F N 0.655 120.451 119.950 -0.257 0.000 2.404 180 F HA 0.886 5.413 4.527 -0.000 0.000 0.345 180 F C -0.948 174.828 175.800 -0.040 0.000 1.110 180 F CA -1.739 56.154 58.000 -0.178 0.000 1.130 180 F CB -0.458 38.487 39.000 -0.092 0.000 1.129 180 F HN 0.859 nan 8.300 nan 0.000 0.500 181 P HA 0.470 nan 4.420 nan 0.000 0.264 181 P C -1.302 176.088 177.300 0.151 0.000 1.173 181 P CA 0.987 64.184 63.100 0.163 0.000 0.761 181 P CB -0.809 31.101 31.700 0.349 0.000 0.794 182 P HA 0.564 nan 4.420 nan 0.000 0.194 182 P C -0.704 176.648 177.300 0.087 0.000 1.309 182 P CA 0.978 64.129 63.100 0.085 0.000 1.049 182 P CB -1.766 29.984 31.700 0.084 0.000 0.672 183 E N -1.488 118.759 120.200 0.078 0.000 2.693 183 E HA 0.701 5.051 4.350 -0.000 0.000 0.293 183 E C 0.560 177.206 176.600 0.076 0.000 1.208 183 E CA 0.919 57.371 56.400 0.086 0.000 0.988 183 E CB -1.096 28.679 29.700 0.124 0.000 1.101 183 E HN 1.800 nan 8.360 nan 0.000 0.442 184 K N -0.482 119.961 120.400 0.072 0.000 2.137 184 K HA 0.714 5.034 4.320 -0.000 0.000 0.202 184 K C 1.972 178.629 176.600 0.095 0.000 1.052 184 K CA 3.064 59.396 56.287 0.075 0.000 0.961 184 K CB 0.137 32.674 32.500 0.061 0.000 0.741 184 K HN 2.266 nan 8.250 nan 0.000 0.452 185 L N -2.215 119.061 121.223 0.087 0.000 4.368 185 L HA 0.754 5.094 4.340 -0.000 0.000 0.430 185 L C 2.140 179.059 176.870 0.082 0.000 1.098 185 L CA 0.898 55.795 54.840 0.095 0.000 1.557 185 L CB -0.807 41.303 42.059 0.085 0.000 1.638 185 L HN 0.552 nan 8.230 nan 0.000 0.622 186 A N 0.056 122.926 122.820 0.083 0.000 1.929 186 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 186 A C 1.977 179.691 177.584 0.216 0.000 1.176 186 A CA 2.270 54.346 52.037 0.064 0.000 0.628 186 A CB -0.789 18.240 19.000 0.048 0.000 0.816 186 A HN 1.343 nan 8.150 nan 0.000 0.444 187 D N -0.862 119.708 120.400 0.283 0.000 2.269 187 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 187 D C 1.380 177.788 176.300 0.179 0.000 0.963 187 D CA 1.161 55.341 54.000 0.299 0.000 0.864 187 D CB -1.418 39.452 40.800 0.116 0.000 0.936 187 D HN 0.768 nan 8.370 nan 0.000 0.505 188 N N -0.290 118.493 118.700 0.137 0.000 2.747 188 N HA 0.389 5.129 4.740 -0.000 0.000 0.252 188 N C 1.635 177.207 175.510 0.102 0.000 1.352 188 N CA 0.688 53.799 53.050 0.101 0.000 0.960 188 N CB -1.255 37.293 38.487 0.102 0.000 1.303 188 N HN 0.968 nan 8.380 nan 0.000 0.518 189 I N -1.931 118.726 120.570 0.145 0.000 3.241 189 I HA 0.243 4.413 4.170 -0.000 0.000 0.280 189 I C 2.557 178.723 176.117 0.080 0.000 1.320 189 I CA 1.588 62.967 61.300 0.132 0.000 1.413 189 I CB -1.946 36.206 38.000 0.254 0.000 1.060 189 I HN 0.835 nan 8.210 nan 0.000 0.500 190 R N -0.005 120.533 120.500 0.064 0.000 2.312 190 R HA 0.620 4.960 4.340 -0.000 0.000 0.205 190 R C 2.330 178.654 176.300 0.039 0.000 0.904 190 R CA 1.266 57.391 56.100 0.041 0.000 1.052 190 R CB -1.229 29.088 30.300 0.029 0.000 1.014 190 R HN 1.060 nan 8.270 nan 0.000 0.503 191 A N -0.573 122.277 122.820 0.050 0.000 1.877 191 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 191 A C 2.154 179.761 177.584 0.038 0.000 1.186 191 A CA 1.977 54.045 52.037 0.052 0.000 0.620 191 A CB -0.407 18.633 19.000 0.067 0.000 0.822 191 A HN 1.286 nan 8.150 nan 0.000 0.443 192 F N -2.032 117.938 119.950 0.033 0.000 2.735 192 F HA 0.595 5.122 4.527 -0.000 0.000 0.308 192 F C 1.398 177.209 175.800 0.019 0.000 1.112 192 F CA 0.417 58.431 58.000 0.023 0.000 1.235 192 F CB -0.638 38.373 39.000 0.018 0.000 1.027 192 F HN 0.450 nan 8.300 nan 0.000 0.528 193 I N -0.606 119.978 120.570 0.023 0.000 3.534 193 I HA 0.391 4.561 4.170 -0.000 0.000 0.251 193 I C 2.064 178.189 176.117 0.013 0.000 1.136 193 I CA 1.457 62.769 61.300 0.019 0.000 1.475 193 I CB -1.334 36.682 38.000 0.027 0.000 1.526 193 I HN 0.414 nan 8.210 nan 0.000 0.454 194 R N 1.237 121.745 120.500 0.013 0.000 2.066 194 R HA 0.338 4.678 4.340 -0.000 0.000 0.232 194 R C 2.313 178.616 176.300 0.004 0.000 1.131 194 R CA 1.689 57.791 56.100 0.004 0.000 0.955 194 R CB -1.650 28.652 30.300 0.003 0.000 0.851 194 R HN 1.768 nan 8.270 nan 0.000 0.432 195 A N -0.345 122.481 122.820 0.010 0.000 2.310 195 A HA 0.564 4.884 4.320 -0.000 0.000 0.230 195 A C 1.629 179.219 177.584 0.010 0.000 1.294 195 A CA 1.065 53.108 52.037 0.010 0.000 0.898 195 A CB -0.532 18.478 19.000 0.016 0.000 0.917 195 A HN 1.388 nan 8.150 nan 0.000 0.491 196 L N -3.571 117.657 121.223 0.008 0.000 3.617 196 L HA 0.594 4.934 4.340 -0.000 0.000 0.336 196 L C 1.866 178.738 176.870 0.003 0.000 1.141 196 L CA 1.353 56.197 54.840 0.006 0.000 1.225 196 L CB -1.272 40.792 42.059 0.009 0.000 1.725 196 L HN 0.491 nan 8.230 nan 0.000 0.621 197 E N 0.749 120.950 120.200 0.002 0.000 2.267 197 E HA 0.274 4.624 4.350 -0.000 0.000 0.197 197 E C 1.491 178.089 176.600 -0.004 0.000 0.998 197 E CA 1.071 57.470 56.400 -0.001 0.000 0.830 197 E CB -0.879 28.818 29.700 -0.005 0.000 0.751 197 E HN 2.084 nan 8.360 nan 0.000 0.491 198 A N 0.267 123.085 122.820 -0.003 0.000 2.512 198 A HA 0.421 4.741 4.320 -0.000 0.000 0.278 198 A C 0.935 178.518 177.584 -0.003 0.000 1.128 198 A CA 1.117 53.152 52.037 -0.004 0.000 0.818 198 A CB -1.352 17.647 19.000 -0.002 0.000 1.044 198 A HN 1.240 nan 8.150 nan 0.000 0.526 199 H N 0.381 119.449 119.070 -0.004 0.000 3.367 199 H HA 0.641 5.197 4.556 -0.000 0.000 0.257 199 H C 0.582 175.908 175.328 -0.003 0.000 1.201 199 H CA 0.944 56.991 56.048 -0.003 0.000 1.102 199 H CB -0.403 29.358 29.762 -0.002 0.000 1.656 199 H HN 1.165 nan 8.280 nan 0.000 0.662 200 K N 0.860 121.257 120.400 -0.004 0.000 2.425 200 K HA 0.821 5.141 4.320 -0.000 0.000 0.259 200 K C -2.803 173.795 176.600 -0.004 0.000 0.978 200 K CA -0.782 55.502 56.287 -0.005 0.000 0.883 200 K CB 0.178 32.674 32.500 -0.007 0.000 1.110 200 K HN 1.265 nan 8.250 nan 0.000 0.436 201 P HA 0.676 nan 4.420 nan 0.000 0.376 201 P C -0.353 176.946 177.300 -0.002 0.000 1.868 201 P CA 0.660 63.759 63.100 -0.002 0.000 1.498 201 P CB 0.841 32.540 31.700 -0.002 0.000 2.319 202 E N 0.355 120.554 120.200 -0.002 0.000 2.391 202 E HA 0.577 4.927 4.350 -0.000 0.000 0.206 202 E C 0.965 177.565 176.600 -0.001 0.000 0.851 202 E CA 1.010 57.409 56.400 -0.001 0.000 1.059 202 E CB 0.967 30.666 29.700 -0.001 0.000 1.065 202 E HN 1.701 nan 8.360 nan 0.000 0.512 203 G N -1.133 107.666 108.800 -0.001 0.000 1.885 203 G HA2 0.659 4.619 3.960 -0.000 0.000 0.309 203 G HA3 0.659 4.619 3.960 -0.000 0.000 0.309 203 G C -0.154 174.746 174.900 -0.001 0.000 1.751 203 G CA 0.452 45.552 45.100 -0.001 0.000 0.949 203 G HN 1.073 nan 8.290 nan 0.000 0.564 204 A N 1.071 123.891 122.820 -0.000 0.000 1.708 204 A HA 1.028 5.348 4.320 -0.000 0.000 0.168 204 A C 0.770 178.354 177.584 0.000 0.000 1.463 204 A CA 1.444 53.481 52.037 -0.000 0.000 2.387 204 A CB -0.433 18.567 19.000 -0.001 0.000 2.618 204 A HN 1.887 nan 8.150 nan 0.000 1.169 205 K N -1.118 119.282 120.400 0.001 0.000 1.785 205 K HA 0.624 4.944 4.320 -0.000 0.000 0.302 205 K C 0.567 177.168 176.600 0.001 0.000 0.913 205 K CA 0.254 56.541 56.287 0.001 0.000 0.566 205 K CB -0.448 32.053 32.500 0.001 0.000 3.296 205 K HN 1.880 nan 8.250 nan 0.000 1.168 206 G N 1.510 110.311 108.800 0.002 0.000 3.628 206 G HA2 0.489 4.449 3.960 -0.000 0.000 0.328 206 G HA3 0.489 4.449 3.960 -0.000 0.000 0.328 206 G C 0.464 175.365 174.900 0.003 0.000 1.200 206 G CA 0.729 45.830 45.100 0.003 0.000 1.364 206 G HN 1.243 nan 8.290 nan 0.000 0.503 207 T N -0.470 114.085 114.554 0.002 0.000 2.758 207 T HA 0.491 4.841 4.350 -0.000 0.000 0.249 207 T C 0.170 174.871 174.700 0.003 0.000 1.011 207 T CA 1.285 63.386 62.100 0.001 0.000 1.301 207 T CB -1.010 67.857 68.868 -0.000 0.000 0.992 207 T HN 1.174 nan 8.240 nan 0.000 0.549 208 F N -0.048 119.905 119.950 0.004 0.000 3.215 208 F HA 0.909 5.436 4.527 -0.000 0.000 0.326 208 F C 0.550 176.355 175.800 0.007 0.000 1.189 208 F CA -1.032 56.972 58.000 0.006 0.000 0.905 208 F CB 0.346 39.350 39.000 0.006 0.000 1.485 208 F HN 2.036 nan 8.300 nan 0.000 0.508 209 L N -1.245 119.984 121.223 0.009 0.000 2.262 209 L HA 0.535 4.875 4.340 -0.000 0.000 0.667 209 L C -0.643 176.236 176.870 0.016 0.000 1.023 209 L CA 0.772 55.619 54.840 0.011 0.000 1.375 209 L CB -2.614 39.451 42.059 0.011 0.000 2.104 209 L HN 3.089 nan 8.230 nan 0.000 0.981 210 R N 1.407 121.916 120.500 0.016 0.000 2.604 210 R HA 1.200 5.540 4.340 -0.000 0.000 0.281 210 R C 0.240 176.552 176.300 0.019 0.000 1.020 210 R CA 0.443 56.556 56.100 0.022 0.000 0.899 210 R CB 1.052 31.362 30.300 0.018 0.000 1.205 210 R HN 2.917 nan 8.270 nan 0.000 0.450 211 S N 0.310 116.028 115.700 0.029 0.000 2.614 211 S HA 0.869 5.339 4.470 -0.000 0.000 0.288 211 S C 0.093 174.709 174.600 0.027 0.000 1.137 211 S CA -0.050 58.159 58.200 0.016 0.000 0.992 211 S CB 0.874 64.078 63.200 0.006 0.000 1.026 211 S HN 2.092 nan 8.310 nan 0.000 0.486 212 V N 0.454 120.375 119.914 0.012 0.000 3.109 212 V HA 0.988 5.108 4.120 -0.000 0.000 0.317 212 V C 0.443 176.537 176.094 -0.000 0.000 1.074 212 V CA 0.083 62.393 62.300 0.016 0.000 1.033 212 V CB 0.371 32.198 31.823 0.007 0.000 1.111 212 V HN 2.725 nan 8.190 nan 0.000 0.458 213 Y N -0.743 119.558 120.300 0.002 0.000 2.590 213 Y HA 0.488 5.038 4.550 -0.000 0.000 0.326 213 Y C -0.358 175.528 175.900 -0.024 0.000 1.665 213 Y CA -0.915 57.176 58.100 -0.014 0.000 1.520 213 Y CB -1.632 36.816 38.460 -0.021 0.000 2.007 213 Y HN 2.842 nan 8.280 nan 0.000 0.368 214 V N -0.871 119.024 119.914 -0.031 0.000 3.253 214 V HA 1.147 5.267 4.120 -0.000 0.000 0.300 214 V C 1.466 177.538 176.094 -0.037 0.000 1.398 214 V CA 0.530 62.803 62.300 -0.045 0.000 1.067 214 V CB 0.890 32.688 31.823 -0.040 0.000 1.102 214 V HN 3.313 nan 8.190 nan 0.000 0.455 215 T N -0.155 114.375 114.554 -0.039 0.000 3.549 215 T HA 0.425 4.775 4.350 -0.000 0.000 0.398 215 T C 1.470 176.158 174.700 -0.020 0.000 0.766 215 T CA 3.834 65.918 62.100 -0.027 0.000 2.007 215 T CB -2.025 66.830 68.868 -0.022 0.000 1.727 215 T HN 3.330 nan 8.240 nan 0.000 0.693 216 T N -3.520 111.019 114.554 -0.024 0.000 3.910 216 T HA 0.779 5.129 4.350 -0.000 0.000 0.256 216 T C 1.411 176.097 174.700 -0.024 0.000 0.657 216 T CA 1.627 63.716 62.100 -0.018 0.000 1.148 216 T CB -0.732 68.127 68.868 -0.014 0.000 0.781 216 T HN 2.629 nan 8.240 nan 0.000 0.377 217 T N -1.418 113.118 114.554 -0.029 0.000 2.680 217 T HA 0.922 5.272 4.350 -0.000 0.000 0.283 217 T C -0.530 174.147 174.700 -0.037 0.000 1.774 217 T CA 1.011 63.091 62.100 -0.032 0.000 0.969 217 T CB -0.677 68.176 68.868 -0.025 0.000 2.053 217 T HN 2.285 nan 8.240 nan 0.000 0.426 218 M N 0.242 119.822 119.600 -0.034 0.000 2.325 218 M HA 0.817 5.297 4.480 -0.000 0.000 0.285 218 M C -0.271 176.013 176.300 -0.026 0.000 1.119 218 M CA -0.037 55.244 55.300 -0.032 0.000 0.959 218 M CB 0.944 33.520 32.600 -0.040 0.000 1.737 218 M HN 2.228 nan 8.290 nan 0.000 0.486 219 G N 1.421 110.206 108.800 -0.025 0.000 2.537 219 G HA2 1.099 5.059 3.960 -0.000 0.000 0.308 219 G HA3 1.099 5.059 3.960 -0.000 0.000 0.308 219 G C -2.989 171.895 174.900 -0.026 0.000 1.237 219 G CA -0.806 44.276 45.100 -0.029 0.000 0.968 219 G HN 1.419 nan 8.290 nan 0.000 0.481 220 P HA 0.888 nan 4.420 nan 0.000 0.380 220 P C -0.870 176.413 177.300 -0.028 0.000 1.298 220 P CA 0.819 63.905 63.100 -0.023 0.000 1.472 220 P CB 2.086 33.781 31.700 -0.009 0.000 2.954 221 S N -0.922 114.765 115.700 -0.022 0.000 2.790 221 S HA 0.992 5.462 4.470 -0.000 0.000 0.292 221 S C 0.805 175.406 174.600 0.003 0.000 1.197 221 S CA 0.204 58.395 58.200 -0.015 0.000 0.851 221 S CB -0.143 63.036 63.200 -0.035 0.000 1.217 221 S HN 1.365 nan 8.310 nan 0.000 0.526 222 V N -0.853 119.070 119.914 0.016 0.000 4.096 222 V HA 0.643 4.763 4.120 -0.000 0.000 0.290 222 V C 0.894 177.003 176.094 0.025 0.000 1.025 222 V CA 1.723 64.037 62.300 0.023 0.000 1.064 222 V CB -0.855 30.988 31.823 0.034 0.000 1.187 222 V HN 2.148 nan 8.190 nan 0.000 0.462 223 R N -1.373 119.143 120.500 0.026 0.000 2.907 223 R HA 1.068 5.408 4.340 -0.000 0.000 0.266 223 R C -0.361 175.954 176.300 0.024 0.000 1.031 223 R CA 0.662 56.777 56.100 0.025 0.000 0.904 223 R CB 0.244 30.555 30.300 0.018 0.000 1.358 223 R HN 2.731 nan 8.270 nan 0.000 0.438 224 I N 0.000 120.583 120.570 0.021 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