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 3cr7_1_C DATA FIRST_RESID 23 DATA SEQUENCE QRGLTIWLTG LSASGKSTLA VELEHQLVRD RRVHAYRLDG DNIRFGLNKD DATA SEQUENCE LGFSEADRNE NIRRIAEVAK LFADSNSIAI TSFISPYRKD RDTARQLHEV DATA SEQUENCE XXXXXXTGLP FVEVYVDVPV EVAEQRDPKG LYKKAREGVI KEFTGISAPY DATA SEQUENCE EAPANPEVHV KNYELPVQDA VKQIIDYLDT KGYL 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.033 176.000 0.055 0.000 1.003 23 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 23 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 24 R N -0.575 119.966 120.500 0.068 0.000 2.771 24 R HA 0.931 5.271 4.340 -0.000 0.000 0.274 24 R C 0.152 176.496 176.300 0.074 0.000 0.987 24 R CA -0.287 55.858 56.100 0.074 0.000 0.908 24 R CB 1.273 31.630 30.300 0.094 0.000 1.213 24 R HN 1.330 nan 8.270 nan 0.000 0.468 25 G N 0.977 109.820 108.800 0.070 0.000 2.452 25 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 25 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 25 G C -0.429 174.505 174.900 0.057 0.000 1.214 25 G CA -0.304 44.841 45.100 0.076 0.000 0.947 25 G HN 1.426 nan 8.290 nan 0.000 0.478 26 L N -1.117 120.126 121.223 0.032 0.000 2.415 26 L HA 0.885 5.225 4.340 -0.000 0.000 0.256 26 L C -0.475 176.419 176.870 0.041 0.000 1.010 26 L CA -0.968 53.864 54.840 -0.013 0.000 0.826 26 L CB 2.059 43.969 42.059 -0.249 0.000 1.405 26 L HN 0.313 nan 8.230 nan 0.000 0.410 27 T N 2.252 116.827 114.554 0.036 0.000 2.767 27 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 27 T C -0.085 174.488 174.700 -0.211 0.000 0.973 27 T CA 0.002 62.080 62.100 -0.038 0.000 0.996 27 T CB 0.819 69.635 68.868 -0.087 0.000 0.927 27 T HN 0.424 nan 8.240 nan 0.000 0.456 28 I N 3.468 123.950 120.570 -0.146 0.000 2.307 28 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 28 I C -0.230 175.793 176.117 -0.157 0.000 1.054 28 I CA -0.592 60.617 61.300 -0.153 0.000 1.218 28 I CB 0.612 38.564 38.000 -0.079 0.000 1.398 28 I HN 0.549 nan 8.210 nan 0.000 0.475 29 W N 8.927 129.960 121.300 -0.446 0.000 2.367 29 W HA 0.342 5.002 4.660 -0.000 0.000 0.329 29 W C -1.093 175.333 176.519 -0.155 0.000 1.066 29 W CA -0.732 56.402 57.345 -0.352 0.000 1.435 29 W CB 0.734 29.825 29.460 -0.616 0.000 1.296 29 W HN 0.332 nan 8.180 nan 0.000 0.401 30 L N 5.928 126.977 121.223 -0.290 0.000 2.410 30 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 30 L C 0.688 177.514 176.870 -0.074 0.000 1.152 30 L CA 0.695 55.447 54.840 -0.148 0.000 0.855 30 L CB 0.982 42.920 42.059 -0.201 0.000 1.129 30 L HN 0.274 nan 8.230 nan 0.000 0.463 31 T N 1.992 116.641 114.554 0.158 0.000 2.933 31 T HA 0.805 5.155 4.350 -0.000 0.000 0.305 31 T C -0.488 174.386 174.700 0.290 0.000 1.092 31 T CA 0.076 62.349 62.100 0.289 0.000 1.008 31 T CB 1.826 70.965 68.868 0.452 0.000 1.102 31 T HN 0.955 nan 8.240 nan 0.000 0.469 32 G N 2.369 111.285 108.800 0.193 0.000 2.352 32 G HA2 0.320 4.280 3.960 -0.000 0.000 0.302 32 G HA3 0.320 4.280 3.960 -0.000 0.000 0.302 32 G C -1.409 173.291 174.900 -0.333 0.000 1.370 32 G CA -0.909 44.123 45.100 -0.113 0.000 0.918 32 G HN 0.880 nan 8.290 nan 0.000 0.610 33 L N 0.691 121.651 121.223 -0.438 0.000 2.479 33 L HA 0.342 4.682 4.340 -0.000 0.000 0.270 33 L C 1.512 178.333 176.870 -0.081 0.000 1.236 33 L CA -0.060 54.622 54.840 -0.264 0.000 0.823 33 L CB 0.380 42.363 42.059 -0.126 0.000 1.098 33 L HN 0.767 nan 8.230 nan 0.000 0.500 34 S N 0.608 116.296 115.700 -0.019 0.000 2.531 34 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 34 S C 0.724 175.434 174.600 0.185 0.000 1.305 34 S CA -0.256 57.972 58.200 0.046 0.000 1.058 34 S CB 1.281 64.475 63.200 -0.010 0.000 0.899 34 S HN 1.135 nan 8.310 nan 0.000 0.493 35 A N 1.656 124.538 122.820 0.103 0.000 3.300 35 A HA -0.169 4.151 4.320 -0.000 0.000 0.234 35 A C 1.495 179.101 177.584 0.037 0.000 1.310 35 A CA 0.702 52.795 52.037 0.093 0.000 1.123 35 A CB -2.751 16.358 19.000 0.182 0.000 1.143 35 A HN 1.753 nan 8.150 nan 0.000 0.853 36 S N -1.818 113.890 115.700 0.014 0.000 2.501 36 S HA 0.432 4.902 4.470 -0.000 0.000 0.220 36 S C 2.127 176.720 174.600 -0.011 0.000 0.997 36 S CA 1.388 59.587 58.200 -0.002 0.000 0.919 36 S CB 0.411 63.599 63.200 -0.020 0.000 0.778 36 S HN 2.533 nan 8.310 nan 0.000 0.523 37 G N 1.536 110.322 108.800 -0.024 0.000 2.205 37 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.180 37 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.180 37 G C 0.749 175.611 174.900 -0.063 0.000 1.004 37 G CA 0.103 45.180 45.100 -0.039 0.000 0.670 37 G HN 0.446 nan 8.290 nan 0.000 0.496 38 K N 0.919 121.275 120.400 -0.072 0.000 2.032 38 K HA -0.152 4.168 4.320 -0.000 0.000 0.218 38 K C 2.530 179.046 176.600 -0.140 0.000 1.054 38 K CA 1.956 58.180 56.287 -0.106 0.000 0.941 38 K CB -0.469 31.955 32.500 -0.127 0.000 0.720 38 K HN 0.292 nan 8.250 nan 0.000 0.449 39 S N 0.603 116.212 115.700 -0.152 0.000 2.383 39 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 39 S C 2.087 176.609 174.600 -0.130 0.000 1.030 39 S CA 1.810 59.908 58.200 -0.170 0.000 1.002 39 S CB -0.420 62.682 63.200 -0.163 0.000 0.829 39 S HN 0.381 nan 8.310 nan 0.000 0.467 40 T N 3.070 117.565 114.554 -0.100 0.000 2.737 40 T HA 0.047 4.397 4.350 -0.000 0.000 0.265 40 T C 1.780 176.430 174.700 -0.083 0.000 1.038 40 T CA 0.940 62.991 62.100 -0.082 0.000 1.144 40 T CB -0.451 68.378 68.868 -0.066 0.000 0.866 40 T HN 0.264 nan 8.240 nan 0.000 0.434 41 L N 0.883 122.056 121.223 -0.083 0.000 2.042 41 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 41 L C 3.130 179.949 176.870 -0.084 0.000 1.076 41 L CA 1.435 56.229 54.840 -0.076 0.000 0.749 41 L CB -0.913 41.104 42.059 -0.071 0.000 0.893 41 L HN 0.269 nan 8.230 nan 0.000 0.432 42 A N -0.235 122.519 122.820 -0.111 0.000 1.877 42 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 42 A C 2.368 179.889 177.584 -0.105 0.000 1.186 42 A CA 1.765 53.724 52.037 -0.130 0.000 0.620 42 A CB -0.860 18.024 19.000 -0.194 0.000 0.822 42 A HN 0.185 nan 8.150 nan 0.000 0.443 43 V N 0.038 119.892 119.914 -0.100 0.000 2.407 43 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 43 V C 2.614 178.690 176.094 -0.030 0.000 1.055 43 V CA 2.163 64.422 62.300 -0.068 0.000 1.049 43 V CB -0.542 31.240 31.823 -0.068 0.000 0.662 43 V HN 0.511 nan 8.190 nan 0.000 0.455 44 E N -0.459 119.708 120.200 -0.056 0.000 2.152 44 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 44 E C 2.097 178.678 176.600 -0.032 0.000 0.983 44 E CA 0.721 57.077 56.400 -0.073 0.000 0.818 44 E CB -0.095 29.550 29.700 -0.092 0.000 0.758 44 E HN 0.509 nan 8.360 nan 0.000 0.467 45 L N 0.739 121.947 121.223 -0.025 0.000 2.007 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 45 L C 2.500 179.389 176.870 0.031 0.000 1.073 45 L CA 1.471 56.309 54.840 -0.003 0.000 0.744 45 L CB -0.285 41.760 42.059 -0.024 0.000 0.898 45 L HN 0.137 nan 8.230 nan 0.000 0.435 46 E N -0.575 119.635 120.200 0.016 0.000 2.045 46 E HA -0.393 3.957 4.350 -0.000 0.000 0.212 46 E C 2.192 178.847 176.600 0.092 0.000 1.039 46 E CA 2.039 58.460 56.400 0.034 0.000 0.860 46 E CB -0.352 29.351 29.700 0.004 0.000 0.776 46 E HN 0.552 nan 8.360 nan 0.000 0.467 47 H N 0.904 119.966 119.070 -0.015 0.000 2.257 47 H HA -0.234 4.322 4.556 -0.000 0.000 0.292 47 H C 2.108 177.436 175.328 -0.000 0.000 1.075 47 H CA 2.514 58.558 56.048 -0.006 0.000 1.212 47 H CB -0.798 28.956 29.762 -0.013 0.000 1.354 47 H HN 0.356 nan 8.280 nan 0.000 0.497 48 Q N -0.280 119.846 119.800 0.544 0.000 2.248 48 Q HA -0.135 4.205 4.340 -0.000 0.000 0.208 48 Q C 2.067 178.169 176.000 0.169 0.000 0.984 48 Q CA 1.534 57.549 55.803 0.353 0.000 0.875 48 Q CB -0.166 28.627 28.738 0.092 0.000 0.910 48 Q HN 0.387 nan 8.270 nan 0.000 0.433 49 L N 0.108 121.402 121.223 0.119 0.000 2.591 49 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 49 L C 0.878 177.781 176.870 0.054 0.000 1.133 49 L CA 0.537 55.421 54.840 0.073 0.000 0.880 49 L CB 0.954 43.049 42.059 0.059 0.000 1.033 49 L HN 0.265 nan 8.230 nan 0.000 0.450 50 V N -5.193 114.744 119.914 0.038 0.000 3.172 50 V HA 0.535 4.655 4.120 -0.000 0.000 0.343 50 V C 0.942 177.019 176.094 -0.028 0.000 1.429 50 V CA 0.469 62.773 62.300 0.007 0.000 1.149 50 V CB -0.024 31.797 31.823 -0.004 0.000 1.106 50 V HN 0.090 nan 8.190 nan 0.000 0.526 51 R N -1.124 119.373 120.500 -0.005 0.000 2.517 51 R HA 0.439 4.778 4.340 -0.000 0.000 0.265 51 R C 0.890 177.205 176.300 0.024 0.000 0.921 51 R CA 1.027 57.114 56.100 -0.022 0.000 1.054 51 R CB -0.295 29.979 30.300 -0.043 0.000 1.340 51 R HN 0.562 nan 8.270 nan 0.000 0.551 52 D N -1.381 119.042 120.400 0.039 0.000 2.510 52 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 52 D C 0.976 177.295 176.300 0.031 0.000 1.178 52 D CA -0.078 53.945 54.000 0.038 0.000 0.816 52 D CB 0.925 41.755 40.800 0.049 0.000 1.143 52 D HN 0.219 nan 8.370 nan 0.000 0.526 53 R N -0.466 120.054 120.500 0.032 0.000 2.526 53 R HA 0.283 4.622 4.340 -0.000 0.000 0.346 53 R C 1.029 177.347 176.300 0.030 0.000 0.926 53 R CA 0.578 56.697 56.100 0.033 0.000 1.147 53 R CB -0.216 30.109 30.300 0.041 0.000 1.629 53 R HN 0.014 nan 8.270 nan 0.000 0.516 54 R N 0.948 121.463 120.500 0.025 0.000 3.826 54 R HA -0.202 4.138 4.340 -0.000 0.000 0.295 54 R C 0.749 177.065 176.300 0.026 0.000 1.200 54 R CA 1.683 57.794 56.100 0.018 0.000 0.818 54 R CB -3.084 nan 30.300 nan 0.000 1.216 54 R HN 0.341 nan 8.270 nan 0.000 0.513 55 V N -2.527 117.409 119.914 0.037 0.000 3.611 55 V HA 0.628 4.748 4.120 -0.000 0.000 0.296 55 V C 1.059 177.182 176.094 0.048 0.000 1.091 55 V CA 0.588 62.916 62.300 0.046 0.000 1.103 55 V CB 0.074 31.932 31.823 0.057 0.000 1.157 55 V HN 1.850 nan 8.190 nan 0.000 0.471 56 H N -0.001 119.104 119.070 0.060 0.000 2.492 56 H HA 0.989 5.545 4.556 -0.000 0.000 0.345 56 H C -0.149 175.238 175.328 0.097 0.000 1.136 56 H CA -0.469 55.622 56.048 0.072 0.000 1.202 56 H CB 1.358 31.162 29.762 0.070 0.000 1.524 56 H HN 2.149 nan 8.280 nan 0.000 0.506 57 A N 1.471 124.357 122.820 0.109 0.000 2.549 57 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 57 A C -1.628 176.064 177.584 0.179 0.000 1.061 57 A CA -0.614 51.497 52.037 0.124 0.000 0.690 57 A CB 1.186 20.226 19.000 0.068 0.000 1.287 57 A HN 1.068 nan 8.150 nan 0.000 0.402 58 Y N 0.568 120.849 120.300 -0.032 0.000 2.409 58 Y HA 0.657 5.207 4.550 -0.000 0.000 0.343 58 Y C 0.438 176.207 175.900 -0.218 0.000 0.973 58 Y CA -0.482 57.543 58.100 -0.126 0.000 1.064 58 Y CB 1.282 39.625 38.460 -0.195 0.000 1.207 58 Y HN 1.098 nan 8.280 nan 0.000 0.452 59 R N 5.000 125.078 120.500 -0.704 0.000 2.428 59 R HA 0.749 5.088 4.340 -0.000 0.000 0.294 59 R C -2.006 173.796 176.300 -0.831 0.000 1.000 59 R CA -0.592 55.138 56.100 -0.618 0.000 0.960 59 R CB 0.670 30.701 30.300 -0.448 0.000 1.076 59 R HN 0.808 nan 8.270 nan 0.000 0.475 60 L N 3.061 123.963 121.223 -0.534 0.000 2.342 60 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 60 L C -0.915 175.665 176.870 -0.482 0.000 0.997 60 L CA -0.846 53.775 54.840 -0.365 0.000 0.838 60 L CB 1.777 43.772 42.059 -0.107 0.000 1.224 60 L HN 1.052 nan 8.230 nan 0.000 0.416 61 D N 1.285 121.388 120.400 -0.495 0.000 2.989 61 D HA 0.340 4.980 4.640 -0.000 0.000 0.284 61 D C 1.195 177.348 176.300 -0.245 0.000 1.212 61 D CA -0.112 53.364 54.000 -0.872 0.000 1.055 61 D CB 0.281 40.648 40.800 -0.722 0.000 1.351 61 D HN 0.235 nan 8.370 nan 0.000 0.611 62 G N -0.603 108.090 108.800 -0.178 0.000 2.469 62 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 62 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 62 G C 0.815 175.722 174.900 0.012 0.000 1.150 62 G CA 1.461 46.612 45.100 0.085 0.000 0.763 62 G HN 0.501 nan 8.290 nan 0.000 0.561 63 D N 0.815 121.133 120.400 -0.137 0.000 2.097 63 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 63 D C 2.340 178.600 176.300 -0.067 0.000 0.989 63 D CA 0.870 54.739 54.000 -0.220 0.000 0.827 63 D CB -0.469 40.210 40.800 -0.202 0.000 0.966 63 D HN 0.122 nan 8.370 nan 0.000 0.456 64 N N -0.264 118.421 118.700 -0.026 0.000 2.104 64 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 64 N C 1.568 177.155 175.510 0.129 0.000 1.024 64 N CA 0.807 53.886 53.050 0.048 0.000 0.853 64 N CB -0.012 38.469 38.487 -0.010 0.000 1.008 64 N HN 0.159 nan 8.380 nan 0.000 0.424 65 I N -0.354 120.322 120.570 0.176 0.000 3.366 65 I HA 0.128 4.298 4.170 -0.000 0.000 0.267 65 I C 1.957 178.188 176.117 0.190 0.000 1.149 65 I CA 0.280 61.694 61.300 0.191 0.000 1.436 65 I CB -0.057 38.083 38.000 0.234 0.000 1.379 65 I HN -0.098 nan 8.210 nan 0.000 0.460 66 R N -0.271 120.384 120.500 0.259 0.000 2.237 66 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 66 R C 1.556 178.098 176.300 0.403 0.000 1.080 66 R CA 1.179 57.448 56.100 0.280 0.000 0.995 66 R CB -0.170 30.320 30.300 0.317 0.000 0.875 66 R HN 0.296 nan 8.270 nan 0.000 0.462 67 F N -1.432 118.545 119.950 0.044 0.000 2.695 67 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 67 F C 1.765 177.585 175.800 0.033 0.000 1.091 67 F CA -0.395 57.627 58.000 0.036 0.000 1.300 67 F CB 0.829 39.853 39.000 0.040 0.000 1.071 67 F HN 0.052 nan 8.300 nan 0.000 0.578 68 G N -0.194 108.729 108.800 0.205 0.000 2.667 68 G HA2 0.064 4.024 3.960 -0.000 0.000 0.209 68 G HA3 0.064 4.024 3.960 -0.000 0.000 0.209 68 G C 1.033 175.982 174.900 0.083 0.000 1.963 68 G CA -0.232 44.946 45.100 0.129 0.000 0.728 68 G HN 0.017 nan 8.290 nan 0.000 0.807 69 L N 0.550 121.824 121.223 0.086 0.000 2.103 69 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 69 L C 1.116 178.005 176.870 0.031 0.000 1.080 69 L CA 1.575 56.451 54.840 0.060 0.000 0.764 69 L CB -0.194 41.908 42.059 0.073 0.000 0.890 69 L HN 0.366 nan 8.230 nan 0.000 0.435 70 N N -1.150 117.569 118.700 0.032 0.000 2.416 70 N HA 0.024 4.763 4.740 -0.000 0.000 0.267 70 N C 0.812 176.304 175.510 -0.029 0.000 1.294 70 N CA -0.179 52.865 53.050 -0.010 0.000 0.891 70 N CB 0.476 38.943 38.487 -0.034 0.000 1.238 70 N HN 0.377 nan 8.380 nan 0.000 0.508 71 K N 0.263 120.648 120.400 -0.025 0.000 2.432 71 K HA -0.052 4.268 4.320 -0.000 0.000 0.196 71 K C 0.678 177.221 176.600 -0.095 0.000 1.038 71 K CA 0.879 57.117 56.287 -0.081 0.000 0.986 71 K CB 0.090 32.537 32.500 -0.088 0.000 0.782 71 K HN 0.172 nan 8.250 nan 0.000 0.485 72 D N 1.164 121.523 120.400 -0.068 0.000 2.340 72 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 72 D C 0.358 176.612 176.300 -0.075 0.000 1.039 72 D CA 0.029 53.991 54.000 -0.063 0.000 0.866 72 D CB 0.100 40.874 40.800 -0.042 0.000 0.913 72 D HN 0.216 nan 8.370 nan 0.000 0.523 73 L N 0.628 121.789 121.223 -0.103 0.000 2.317 73 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 73 L C 1.026 177.769 176.870 -0.212 0.000 1.024 73 L CA -0.864 53.896 54.840 -0.134 0.000 0.810 73 L CB 2.157 44.132 42.059 -0.140 0.000 1.240 73 L HN -0.065 nan 8.230 nan 0.000 0.427 74 G N 1.031 109.715 108.800 -0.194 0.000 3.075 74 G HA2 0.345 4.304 3.960 -0.000 0.000 0.156 74 G HA3 0.345 4.304 3.960 -0.000 0.000 0.156 74 G C -0.202 174.442 174.900 -0.427 0.000 1.403 74 G CA -0.109 44.846 45.100 -0.241 0.000 1.033 74 G HN 0.475 nan 8.290 nan 0.000 0.589 75 F N 0.979 120.953 119.950 0.039 0.000 2.735 75 F HA 0.286 4.813 4.527 -0.000 0.000 0.308 75 F C 1.569 177.404 175.800 0.057 0.000 1.112 75 F CA -0.335 57.693 58.000 0.047 0.000 1.235 75 F CB 0.662 39.685 39.000 0.040 0.000 1.027 75 F HN 0.313 nan 8.300 nan 0.000 0.528 76 S N -0.637 115.160 115.700 0.162 0.000 2.606 76 S HA -0.013 4.457 4.470 -0.000 0.000 0.257 76 S C 1.421 176.105 174.600 0.140 0.000 1.327 76 S CA -0.261 58.017 58.200 0.130 0.000 0.984 76 S CB 0.910 64.153 63.200 0.071 0.000 0.941 76 S HN 0.481 nan 8.310 nan 0.000 0.576 77 E N 0.606 120.879 120.200 0.121 0.000 2.072 77 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 77 E C 2.094 178.700 176.600 0.009 0.000 0.985 77 E CA 1.078 57.543 56.400 0.109 0.000 0.801 77 E CB -0.567 29.145 29.700 0.018 0.000 0.750 77 E HN 0.813 nan 8.360 nan 0.000 0.452 78 A N 0.805 123.620 122.820 -0.010 0.000 1.968 78 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 78 A C 1.679 179.251 177.584 -0.019 0.000 1.169 78 A CA 1.534 53.551 52.037 -0.034 0.000 0.638 78 A CB -0.224 18.758 19.000 -0.030 0.000 0.812 78 A HN 0.218 nan 8.150 nan 0.000 0.446 79 D N -0.466 119.932 120.400 -0.003 0.000 2.194 79 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 79 D C 2.219 178.506 176.300 -0.022 0.000 0.964 79 D CA 0.794 54.777 54.000 -0.028 0.000 0.846 79 D CB -0.183 40.587 40.800 -0.051 0.000 0.962 79 D HN 0.448 nan 8.370 nan 0.000 0.490 80 R N 0.245 120.774 120.500 0.049 0.000 2.090 80 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 80 R C 1.914 178.275 176.300 0.101 0.000 1.110 80 R CA 0.889 57.054 56.100 0.108 0.000 0.973 80 R CB -0.280 30.181 30.300 0.269 0.000 0.869 80 R HN 0.246 nan 8.270 nan 0.000 0.440 81 N N 0.580 119.314 118.700 0.057 0.000 2.069 81 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 81 N C 1.760 177.272 175.510 0.005 0.000 1.031 81 N CA 1.313 54.369 53.050 0.011 0.000 0.852 81 N CB -0.042 38.407 38.487 -0.064 0.000 1.018 81 N HN 0.150 nan 8.380 nan 0.000 0.423 82 E N 1.223 121.415 120.200 -0.013 0.000 2.072 82 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 82 E C 1.544 178.126 176.600 -0.030 0.000 0.982 82 E CA 0.974 57.361 56.400 -0.022 0.000 0.803 82 E CB -0.249 29.432 29.700 -0.031 0.000 0.755 82 E HN 0.236 nan 8.360 nan 0.000 0.453 83 N N -0.137 118.534 118.700 -0.049 0.000 2.094 83 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 83 N C 1.489 176.937 175.510 -0.103 0.000 1.023 83 N CA 1.883 54.873 53.050 -0.101 0.000 0.857 83 N CB -0.140 38.270 38.487 -0.128 0.000 1.013 83 N HN 0.200 nan 8.380 nan 0.000 0.426 84 I N 0.156 120.723 120.570 -0.004 0.000 2.406 84 I HA -0.054 4.116 4.170 -0.000 0.000 0.249 84 I C 2.422 178.610 176.117 0.118 0.000 1.122 84 I CA 0.616 61.980 61.300 0.106 0.000 1.431 84 I CB -1.091 37.032 38.000 0.205 0.000 1.087 84 I HN 0.290 nan 8.210 nan 0.000 0.424 85 R N 1.464 121.996 120.500 0.053 0.000 2.097 85 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 85 R C 2.403 178.737 176.300 0.056 0.000 1.135 85 R CA 1.818 57.942 56.100 0.039 0.000 0.934 85 R CB -0.294 30.010 30.300 0.008 0.000 0.846 85 R HN 0.254 nan 8.270 nan 0.000 0.431 86 R N -0.019 120.498 120.500 0.030 0.000 2.091 86 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 86 R C 2.410 178.750 176.300 0.066 0.000 1.136 86 R CA 1.677 57.798 56.100 0.034 0.000 0.959 86 R CB -0.384 29.919 30.300 0.005 0.000 0.856 86 R HN 0.297 nan 8.270 nan 0.000 0.437 87 I N 0.223 120.814 120.570 0.036 0.000 2.286 87 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 87 I C 2.462 178.741 176.117 0.270 0.000 1.115 87 I CA 1.236 62.571 61.300 0.058 0.000 1.392 87 I CB -0.381 37.501 38.000 -0.197 0.000 1.065 87 I HN 0.249 nan 8.210 nan 0.000 0.418 88 A N 0.424 123.455 122.820 0.351 0.000 1.877 88 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 88 A C 2.260 180.025 177.584 0.302 0.000 1.186 88 A CA 1.488 53.793 52.037 0.448 0.000 0.620 88 A CB -0.433 18.739 19.000 0.288 0.000 0.822 88 A HN 0.333 nan 8.150 nan 0.000 0.443 89 E N -0.220 120.083 120.200 0.171 0.000 2.077 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 89 E C 2.309 178.989 176.600 0.134 0.000 0.989 89 E CA 1.743 58.204 56.400 0.101 0.000 0.800 89 E CB -0.765 28.974 29.700 0.065 0.000 0.746 89 E HN 0.648 nan 8.360 nan 0.000 0.452 90 V N -0.498 119.530 119.914 0.191 0.000 2.591 90 V HA 0.054 4.174 4.120 -0.000 0.000 0.249 90 V C 2.218 178.558 176.094 0.409 0.000 1.053 90 V CA 1.643 64.105 62.300 0.270 0.000 1.068 90 V CB -0.378 31.619 31.823 0.289 0.000 0.689 90 V HN 0.136 nan 8.190 nan 0.000 0.462 91 A N 0.528 123.568 122.820 0.366 0.000 1.933 91 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 91 A C 2.387 180.213 177.584 0.405 0.000 1.175 91 A CA 2.077 54.363 52.037 0.415 0.000 0.628 91 A CB -0.664 18.621 19.000 0.475 0.000 0.814 91 A HN 0.656 nan 8.150 nan 0.000 0.444 92 K N -0.156 120.359 120.400 0.191 0.000 2.097 92 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 92 K C 1.798 178.425 176.600 0.045 0.000 1.049 92 K CA 1.357 57.577 56.287 -0.113 0.000 0.933 92 K CB -0.307 32.005 32.500 -0.313 0.000 0.717 92 K HN 0.499 nan 8.250 nan 0.000 0.442 93 L N -0.168 121.118 121.223 0.105 0.000 2.093 93 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 93 L C 2.241 179.131 176.870 0.034 0.000 1.085 93 L CA 1.050 55.915 54.840 0.043 0.000 0.755 93 L CB -0.422 41.642 42.059 0.008 0.000 0.904 93 L HN 0.098 nan 8.230 nan 0.000 0.435 94 F N 0.118 120.119 119.950 0.085 0.000 2.234 94 F HA -0.163 4.363 4.527 -0.000 0.000 0.299 94 F C 2.536 178.389 175.800 0.088 0.000 1.087 94 F CA 1.211 59.268 58.000 0.096 0.000 1.340 94 F CB -0.452 38.636 39.000 0.148 0.000 1.031 94 F HN 0.002 nan 8.300 nan 0.000 0.500 95 A N -0.645 122.343 122.820 0.280 0.000 1.930 95 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 95 A C 1.982 179.637 177.584 0.118 0.000 1.176 95 A CA 1.635 53.792 52.037 0.200 0.000 0.632 95 A CB -0.766 18.376 19.000 0.237 0.000 0.819 95 A HN 0.318 nan 8.150 nan 0.000 0.445 96 D N 0.689 121.137 120.400 0.080 0.000 2.178 96 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 96 D C 1.931 178.243 176.300 0.020 0.000 0.980 96 D CA 1.742 55.763 54.000 0.035 0.000 0.842 96 D CB -0.162 40.641 40.800 0.005 0.000 0.948 96 D HN 0.432 nan 8.370 nan 0.000 0.472 97 S N -0.589 115.117 115.700 0.009 0.000 2.786 97 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 97 S C 0.380 174.993 174.600 0.022 0.000 0.956 97 S CA 0.115 58.304 58.200 -0.018 0.000 0.961 97 S CB -0.686 62.457 63.200 -0.095 0.000 0.784 97 S HN 0.221 nan 8.310 nan 0.000 0.519 98 N N 0.564 119.294 118.700 0.049 0.000 2.725 98 N HA -0.153 4.586 4.740 -0.000 0.000 0.249 98 N C -0.353 175.206 175.510 0.082 0.000 1.103 98 N CA 1.120 54.207 53.050 0.061 0.000 0.707 98 N CB -1.912 36.602 38.487 0.044 0.000 1.043 98 N HN 0.572 nan 8.380 nan 0.000 0.553 99 S N -0.718 115.055 115.700 0.120 0.000 2.718 99 S HA 0.733 5.202 4.470 -0.000 0.000 0.300 99 S C 0.006 174.702 174.600 0.161 0.000 1.117 99 S CA -0.799 57.498 58.200 0.162 0.000 1.002 99 S CB 0.969 64.328 63.200 0.266 0.000 1.092 99 S HN 0.206 nan 8.310 nan 0.000 0.542 100 I N 2.784 123.439 120.570 0.141 0.000 2.307 100 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 100 I C 0.285 176.461 176.117 0.099 0.000 1.021 100 I CA -0.573 60.789 61.300 0.102 0.000 1.224 100 I CB 1.070 39.107 38.000 0.063 0.000 1.376 100 I HN 0.646 nan 8.210 nan 0.000 0.470 101 A N 8.129 131.013 122.820 0.107 0.000 2.362 101 A HA 0.614 4.934 4.320 -0.000 0.000 0.276 101 A C -0.196 177.360 177.584 -0.048 0.000 1.153 101 A CA -0.191 51.862 52.037 0.027 0.000 0.813 101 A CB 0.051 19.117 19.000 0.110 0.000 1.081 101 A HN 0.729 nan 8.150 nan 0.000 0.507 102 I N 3.644 124.132 120.570 -0.136 0.000 2.412 102 I HA 0.181 4.351 4.170 -0.000 0.000 0.279 102 I C 0.730 176.688 176.117 -0.265 0.000 1.063 102 I CA -0.244 60.951 61.300 -0.175 0.000 1.193 102 I CB 1.289 39.193 38.000 -0.161 0.000 1.370 102 I HN 0.762 nan 8.210 nan 0.000 0.479 103 T N 1.100 115.480 114.554 -0.289 0.000 2.904 103 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 103 T C 0.345 174.715 174.700 -0.549 0.000 1.018 103 T CA -0.561 61.298 62.100 -0.403 0.000 1.075 103 T CB 1.716 70.242 68.868 -0.570 0.000 0.986 103 T HN 0.424 nan 8.240 nan 0.000 0.523 104 S N 1.881 117.156 115.700 -0.709 0.000 2.539 104 S HA 0.454 4.924 4.470 -0.000 0.000 0.185 104 S C -1.425 172.679 174.600 -0.825 0.000 1.181 104 S CA -0.917 56.877 58.200 -0.677 0.000 1.216 104 S CB -0.731 62.124 63.200 -0.575 0.000 1.476 104 S HN 0.578 nan 8.310 nan 0.000 0.395 105 F N 0.517 120.275 119.950 -0.320 0.000 2.538 105 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 105 F C 1.457 177.234 175.800 -0.039 0.000 1.066 105 F CA -1.182 56.730 58.000 -0.147 0.000 0.946 105 F CB 0.812 39.738 39.000 -0.123 0.000 1.199 105 F HN 0.113 nan 8.300 nan 0.000 0.473 106 I N 0.881 121.571 120.570 0.199 0.000 2.145 106 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 106 I C 0.959 177.265 176.117 0.315 0.000 1.075 106 I CA 1.540 62.941 61.300 0.169 0.000 1.332 106 I CB -0.511 37.546 38.000 0.095 0.000 1.033 106 I HN 0.791 nan 8.210 nan 0.000 0.410 107 S N -0.387 115.517 115.700 0.341 0.000 3.255 107 S HA -0.128 4.342 4.470 -0.000 0.000 0.358 107 S C -1.657 173.105 174.600 0.270 0.000 0.915 107 S CA 0.345 58.781 58.200 0.394 0.000 1.335 107 S CB -1.583 62.042 63.200 0.709 0.000 0.938 107 S HN 0.298 nan 8.310 nan 0.000 0.550 108 P HA 0.140 nan 4.420 nan 0.000 0.230 108 P C 0.049 177.095 177.300 -0.424 0.000 1.168 108 P CA 0.632 63.635 63.100 -0.162 0.000 0.793 108 P CB 0.031 31.585 31.700 -0.242 0.000 0.851 109 Y N 0.199 120.475 120.300 -0.041 0.000 2.365 109 Y HA 0.232 4.781 4.550 -0.000 0.000 0.340 109 Y C 2.088 177.918 175.900 -0.117 0.000 1.016 109 Y CA -0.575 57.476 58.100 -0.082 0.000 1.196 109 Y CB 0.790 39.228 38.460 -0.037 0.000 1.167 109 Y HN -0.217 nan 8.280 nan 0.000 0.509 110 R N 2.836 123.326 120.500 -0.016 0.000 2.092 110 R HA -0.148 4.191 4.340 -0.000 0.000 0.231 110 R C 2.211 178.469 176.300 -0.071 0.000 1.119 110 R CA 1.859 57.904 56.100 -0.092 0.000 0.970 110 R CB -0.169 30.060 30.300 -0.120 0.000 0.864 110 R HN 0.725 nan 8.270 nan 0.000 0.440 111 K N 0.885 121.268 120.400 -0.029 0.000 2.063 111 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 111 K C 1.692 178.243 176.600 -0.082 0.000 1.048 111 K CA 2.005 58.256 56.287 -0.059 0.000 0.928 111 K CB -0.901 31.568 32.500 -0.052 0.000 0.713 111 K HN 0.430 nan 8.250 nan 0.000 0.442 112 D N -0.434 119.942 120.400 -0.040 0.000 2.194 112 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 112 D C 2.021 178.220 176.300 -0.168 0.000 0.964 112 D CA 0.592 54.557 54.000 -0.059 0.000 0.846 112 D CB -0.038 40.788 40.800 0.044 0.000 0.962 112 D HN 0.455 nan 8.370 nan 0.000 0.490 113 R N 0.403 120.787 120.500 -0.193 0.000 2.189 113 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 113 R C 0.952 176.998 176.300 -0.424 0.000 1.074 113 R CA 0.751 56.615 56.100 -0.393 0.000 0.991 113 R CB 0.186 30.327 30.300 -0.265 0.000 0.883 113 R HN 0.107 nan 8.270 nan 0.000 0.457 114 D N -0.734 119.487 120.400 -0.297 0.000 2.216 114 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 114 D C 1.613 177.722 176.300 -0.317 0.000 0.960 114 D CA 1.100 54.922 54.000 -0.298 0.000 0.861 114 D CB -0.121 40.568 40.800 -0.185 0.000 0.985 114 D HN -0.008 nan 8.370 nan 0.000 0.493 115 T N 0.561 114.968 114.554 -0.245 0.000 2.833 115 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 115 T C 1.932 176.483 174.700 -0.247 0.000 1.054 115 T CA 1.274 63.255 62.100 -0.199 0.000 1.135 115 T CB -0.133 68.656 68.868 -0.132 0.000 0.869 115 T HN 0.162 nan 8.240 nan 0.000 0.466 116 A N 1.485 124.086 122.820 -0.364 0.000 1.930 116 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 116 A C 2.300 179.441 177.584 -0.739 0.000 1.175 116 A CA 1.363 53.162 52.037 -0.396 0.000 0.627 116 A CB -0.489 18.169 19.000 -0.570 0.000 0.815 116 A HN 0.383 nan 8.150 nan 0.000 0.443 117 R N -0.967 118.785 120.500 -1.247 0.000 2.066 117 R HA -0.165 4.174 4.340 -0.000 0.000 0.232 117 R C 2.699 178.661 176.300 -0.562 0.000 1.131 117 R CA 1.977 57.168 56.100 -1.514 0.000 0.955 117 R CB -0.518 29.133 30.300 -1.082 0.000 0.851 117 R HN 0.584 nan 8.270 nan 0.000 0.432 118 Q N 1.312 120.898 119.800 -0.358 0.000 2.030 118 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 118 Q C 2.225 178.164 176.000 -0.102 0.000 0.986 118 Q CA 2.078 57.774 55.803 -0.179 0.000 0.843 118 Q CB -1.217 27.434 28.738 -0.145 0.000 0.904 118 Q HN 0.655 nan 8.270 nan 0.000 0.420 119 L N -2.775 118.397 121.223 -0.086 0.000 2.131 119 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 119 L C 2.549 179.403 176.870 -0.026 0.000 1.092 119 L CA 2.221 57.034 54.840 -0.045 0.000 0.759 119 L CB -0.710 41.322 42.059 -0.044 0.000 0.903 119 L HN 0.521 nan 8.230 nan 0.000 0.435 120 H N 0.590 119.633 119.070 -0.045 0.000 2.307 120 H HA -0.040 4.516 4.556 -0.000 0.000 0.303 120 H C 1.941 177.287 175.328 0.030 0.000 1.073 120 H CA 2.082 58.160 56.048 0.050 0.000 1.338 120 H CB 0.204 30.077 29.762 0.186 0.000 1.389 120 H HN 0.569 nan 8.280 nan 0.000 0.503 121 E N 0.711 120.984 120.200 0.122 0.000 2.216 121 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 121 E C 1.061 177.686 176.600 0.043 0.000 0.988 121 E CA -0.120 56.328 56.400 0.080 0.000 0.834 121 E CB 0.381 30.100 29.700 0.032 0.000 0.772 121 E HN 0.009 nan 8.360 nan 0.000 0.479 130 G N 0.193 109.027 108.800 0.056 0.000 2.606 130 G HA2 0.718 4.678 3.960 -0.000 0.000 0.300 130 G HA3 0.718 4.678 3.960 -0.000 0.000 0.300 130 G C -2.057 172.895 174.900 0.086 0.000 1.360 130 G CA -0.602 44.536 45.100 0.063 0.000 0.783 130 G HN 0.510 nan 8.290 nan 0.000 0.484 131 L N 1.073 122.362 121.223 0.110 0.000 2.362 131 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 131 L C -2.343 174.639 176.870 0.187 0.000 0.998 131 L CA -1.902 53.026 54.840 0.146 0.000 0.820 131 L CB 3.005 45.165 42.059 0.168 0.000 1.270 131 L HN 0.260 nan 8.230 nan 0.000 0.415 132 P HA 0.146 nan 4.420 nan 0.000 0.272 132 P C -1.324 176.060 177.300 0.140 0.000 1.230 132 P CA -0.014 63.123 63.100 0.061 0.000 0.788 132 P CB 0.475 32.002 31.700 -0.287 0.000 0.949 133 F N 1.865 121.787 119.950 -0.046 0.000 2.828 133 F HA 0.322 4.849 4.527 -0.000 0.000 0.355 133 F C -1.226 174.556 175.800 -0.030 0.000 1.200 133 F CA -0.725 57.208 58.000 -0.111 0.000 1.062 133 F CB 1.081 39.987 39.000 -0.158 0.000 1.351 133 F HN -0.102 nan 8.300 nan 0.000 0.504 134 V N 5.400 125.167 119.914 -0.245 0.000 2.288 134 V HA 0.207 4.326 4.120 -0.000 0.000 0.266 134 V C 0.162 176.150 176.094 -0.176 0.000 1.048 134 V CA -0.614 61.630 62.300 -0.093 0.000 0.842 134 V CB 0.856 32.683 31.823 0.006 0.000 1.064 134 V HN 0.699 nan 8.190 nan 0.000 0.472 135 E N 3.560 123.716 120.200 -0.073 0.000 2.344 135 E HA 0.359 4.708 4.350 -0.000 0.000 0.270 135 E C -1.020 175.602 176.600 0.037 0.000 1.021 135 E CA -0.191 56.220 56.400 0.019 0.000 0.887 135 E CB 1.128 30.900 29.700 0.120 0.000 0.997 135 E HN 0.503 nan 8.360 nan 0.000 0.429 136 V N 6.406 126.376 119.914 0.093 0.000 2.380 136 V HA 0.085 4.204 4.120 -0.000 0.000 0.286 136 V C -0.764 175.440 176.094 0.182 0.000 1.015 136 V CA -0.707 61.644 62.300 0.085 0.000 0.834 136 V CB 0.942 32.783 31.823 0.030 0.000 1.009 136 V HN 0.675 nan 8.190 nan 0.000 0.428 137 Y N 4.818 125.115 120.300 -0.004 0.000 2.640 137 Y HA 0.327 4.877 4.550 -0.000 0.000 0.355 137 Y C 0.276 176.178 175.900 0.004 0.000 1.088 137 Y CA -0.789 57.301 58.100 -0.018 0.000 1.443 137 Y CB 0.944 39.286 38.460 -0.196 0.000 1.224 137 Y HN 0.477 nan 8.280 nan 0.000 0.516 138 V N 6.200 126.242 119.914 0.215 0.000 2.381 138 V HA -0.043 4.077 4.120 -0.000 0.000 0.257 138 V C -0.071 175.973 176.094 -0.083 0.000 1.057 138 V CA 0.169 62.485 62.300 0.027 0.000 1.013 138 V CB 0.347 32.185 31.823 0.025 0.000 1.069 138 V HN 0.640 nan 8.190 nan 0.000 0.484 139 D N 4.984 125.218 120.400 -0.276 0.000 2.392 139 D HA 0.515 5.155 4.640 -0.000 0.000 0.228 139 D C -0.467 175.846 176.300 0.021 0.000 1.074 139 D CA -0.170 53.584 54.000 -0.411 0.000 0.838 139 D CB 1.737 42.131 40.800 -0.677 0.000 1.067 139 D HN 0.438 nan 8.370 nan 0.000 0.511 140 V N 1.674 121.613 119.914 0.042 0.000 2.914 140 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 140 V C -2.724 173.340 176.094 -0.050 0.000 1.084 140 V CA -2.242 60.109 62.300 0.085 0.000 0.963 140 V CB 1.665 33.525 31.823 0.061 0.000 1.025 140 V HN 0.308 nan 8.190 nan 0.000 0.432 141 P HA 0.260 nan 4.420 nan 0.000 0.274 141 P C 0.783 178.009 177.300 -0.123 0.000 1.231 141 P CA -0.169 62.848 63.100 -0.139 0.000 0.790 141 P CB 1.435 33.000 31.700 -0.224 0.000 0.951 142 V N 1.826 121.695 119.914 -0.076 0.000 2.720 142 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 142 V C 1.559 177.549 176.094 -0.173 0.000 1.082 142 V CA 2.060 64.306 62.300 -0.090 0.000 1.101 142 V CB -0.922 30.897 31.823 -0.006 0.000 0.693 142 V HN 0.504 nan 8.190 nan 0.000 0.479 143 E N -0.298 119.812 120.200 -0.149 0.000 2.072 143 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 143 E C 2.146 178.633 176.600 -0.190 0.000 0.985 143 E CA 1.521 57.825 56.400 -0.160 0.000 0.801 143 E CB -0.289 29.336 29.700 -0.126 0.000 0.750 143 E HN 0.533 nan 8.360 nan 0.000 0.452 144 V N 1.143 120.942 119.914 -0.192 0.000 2.358 144 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 144 V C 2.231 178.220 176.094 -0.175 0.000 1.047 144 V CA 1.763 63.962 62.300 -0.169 0.000 1.035 144 V CB -0.787 30.928 31.823 -0.180 0.000 0.658 144 V HN 0.354 nan 8.190 nan 0.000 0.452 145 A N -0.395 122.291 122.820 -0.223 0.000 1.877 145 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 145 A C 2.228 179.486 177.584 -0.544 0.000 1.186 145 A CA 1.979 53.839 52.037 -0.295 0.000 0.620 145 A CB -0.581 18.258 19.000 -0.269 0.000 0.822 145 A HN 0.567 nan 8.150 nan 0.000 0.443 146 E N -1.366 118.413 120.200 -0.702 0.000 2.209 146 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 146 E C 2.068 178.484 176.600 -0.305 0.000 0.993 146 E CA 1.319 57.301 56.400 -0.696 0.000 0.819 146 E CB 0.015 29.465 29.700 -0.417 0.000 0.745 146 E HN 0.634 nan 8.360 nan 0.000 0.477 147 Q N -0.339 119.327 119.800 -0.222 0.000 2.339 147 Q HA 0.071 4.411 4.340 -0.000 0.000 0.205 147 Q C 1.615 177.562 176.000 -0.088 0.000 0.925 147 Q CA 0.651 56.379 55.803 -0.125 0.000 0.898 147 Q CB 0.303 28.977 28.738 -0.108 0.000 1.013 147 Q HN 0.097 nan 8.270 nan 0.000 0.504 148 R N 0.274 120.718 120.500 -0.094 0.000 2.070 148 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 148 R C 0.257 176.547 176.300 -0.016 0.000 1.147 148 R CA 1.076 57.148 56.100 -0.045 0.000 0.924 148 R CB -0.279 30.002 30.300 -0.032 0.000 0.827 148 R HN 0.127 nan 8.270 nan 0.000 0.431 149 D N -0.490 119.915 120.400 0.009 0.000 2.755 149 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 149 D C -1.793 174.556 176.300 0.081 0.000 1.211 149 D CA 0.133 54.206 54.000 0.120 0.000 0.663 149 D CB -0.166 40.693 40.800 0.099 0.000 0.983 149 D HN 0.143 nan 8.370 nan 0.000 0.407 150 P HA -0.144 nan 4.420 nan 0.000 0.217 150 P C 0.700 178.018 177.300 0.031 0.000 1.148 150 P CA 1.454 64.576 63.100 0.037 0.000 0.828 150 P CB 0.176 31.896 31.700 0.033 0.000 0.783 151 K N -2.845 117.580 120.400 0.042 0.000 2.447 151 K HA 0.399 4.718 4.320 -0.000 0.000 0.205 151 K C 0.986 177.590 176.600 0.006 0.000 1.059 151 K CA 0.463 56.764 56.287 0.023 0.000 1.065 151 K CB 0.331 32.847 32.500 0.027 0.000 0.885 151 K HN 0.023 nan 8.250 nan 0.000 0.545 152 G N 1.226 110.034 108.800 0.013 0.000 2.148 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 152 G C 0.643 175.492 174.900 -0.084 0.000 0.981 152 G CA 0.064 45.154 45.100 -0.015 0.000 0.670 152 G HN 0.143 nan 8.290 nan 0.000 0.528 153 L N -0.959 120.184 121.223 -0.134 0.000 2.141 153 L HA 0.156 4.495 4.340 -0.000 0.000 0.209 153 L C 2.541 178.952 176.870 -0.764 0.000 1.094 153 L CA 1.848 56.445 54.840 -0.404 0.000 0.763 153 L CB -0.904 40.950 42.059 -0.341 0.000 0.908 153 L HN 0.448 nan 8.230 nan 0.000 0.437 154 Y N 0.082 120.112 120.300 -0.451 0.000 2.163 154 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 154 Y C 2.642 178.364 175.900 -0.296 0.000 1.136 154 Y CA 2.015 59.865 58.100 -0.418 0.000 1.147 154 Y CB -0.706 37.653 38.460 -0.169 0.000 0.987 154 Y HN 0.166 nan 8.280 nan 0.000 0.509 155 K N 1.042 121.411 120.400 -0.051 0.000 2.032 155 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 155 K C 1.822 178.353 176.600 -0.115 0.000 1.048 155 K CA 2.039 58.289 56.287 -0.063 0.000 0.927 155 K CB -0.869 31.606 32.500 -0.042 0.000 0.712 155 K HN 0.413 nan 8.250 nan 0.000 0.441 156 K N -0.359 119.937 120.400 -0.175 0.000 2.057 156 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 156 K C 2.642 179.117 176.600 -0.209 0.000 1.049 156 K CA 1.040 57.222 56.287 -0.175 0.000 0.931 156 K CB -0.266 32.122 32.500 -0.186 0.000 0.714 156 K HN 0.408 nan 8.250 nan 0.000 0.440 157 A N 1.654 124.255 122.820 -0.364 0.000 1.898 157 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 157 A C 2.037 179.542 177.584 -0.131 0.000 1.181 157 A CA 1.114 52.963 52.037 -0.313 0.000 0.620 157 A CB -0.255 18.373 19.000 -0.620 0.000 0.819 157 A HN 0.098 nan 8.150 nan 0.000 0.442 158 R N 0.306 120.741 120.500 -0.108 0.000 2.083 158 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 158 R C 1.694 177.973 176.300 -0.035 0.000 1.137 158 R CA 1.843 57.919 56.100 -0.040 0.000 0.951 158 R CB -0.890 29.394 30.300 -0.027 0.000 0.851 158 R HN 0.763 nan 8.270 nan 0.000 0.434 159 E N -0.971 119.200 120.200 -0.049 0.000 2.427 159 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 159 E C 0.773 177.356 176.600 -0.029 0.000 1.028 159 E CA 0.529 56.908 56.400 -0.035 0.000 0.864 159 E CB 0.186 29.863 29.700 -0.038 0.000 0.813 159 E HN 0.572 nan 8.360 nan 0.000 0.514 160 G N 0.554 109.332 108.800 -0.036 0.000 2.159 160 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 160 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 160 G C 1.011 175.897 174.900 -0.024 0.000 0.986 160 G CA 0.276 45.363 45.100 -0.021 0.000 0.651 160 G HN 0.202 nan 8.290 nan 0.000 0.523 161 V N 1.307 121.195 119.914 -0.043 0.000 2.358 161 V HA 0.103 4.223 4.120 -0.000 0.000 0.246 161 V C 1.730 177.804 176.094 -0.034 0.000 1.047 161 V CA 1.938 64.215 62.300 -0.038 0.000 1.035 161 V CB -0.379 31.413 31.823 -0.051 0.000 0.658 161 V HN 0.751 nan 8.190 nan 0.000 0.452 162 I N -1.290 119.245 120.570 -0.058 0.000 2.377 162 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 162 I C -0.282 175.842 176.117 0.013 0.000 0.987 162 I CA -0.798 60.489 61.300 -0.023 0.000 1.185 162 I CB 1.346 39.323 38.000 -0.038 0.000 1.341 162 I HN -0.090 nan 8.210 nan 0.000 0.455 163 K N 3.399 123.825 120.400 0.044 0.000 2.098 163 K HA 0.279 4.599 4.320 -0.000 0.000 0.244 163 K C -0.168 176.486 176.600 0.089 0.000 1.014 163 K CA -0.469 55.854 56.287 0.060 0.000 0.917 163 K CB 0.422 32.954 32.500 0.054 0.000 1.072 163 K HN 0.648 nan 8.250 nan 0.000 0.477 164 E N 0.758 121.011 120.200 0.089 0.000 2.197 164 E HA -0.273 4.077 4.350 -0.000 0.000 0.184 164 E C -1.221 175.423 176.600 0.073 0.000 1.439 164 E CA 0.317 56.769 56.400 0.087 0.000 0.688 164 E CB -0.970 28.784 29.700 0.090 0.000 1.090 164 E HN 0.268 nan 8.360 nan 0.000 0.341 165 F N 0.725 120.633 119.950 -0.070 0.000 2.410 165 F HA 0.136 4.663 4.527 -0.000 0.000 0.349 165 F C 0.842 176.584 175.800 -0.095 0.000 1.117 165 F CA -0.391 57.526 58.000 -0.139 0.000 1.104 165 F CB 1.113 40.002 39.000 -0.186 0.000 1.122 165 F HN -0.189 nan 8.300 nan 0.000 0.483 166 T N 5.077 119.253 114.554 -0.631 0.000 2.871 166 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 166 T C 0.960 175.601 174.700 -0.099 0.000 0.998 166 T CA 1.425 63.332 62.100 -0.322 0.000 1.162 166 T CB 0.107 68.762 68.868 -0.355 0.000 0.947 166 T HN 1.090 nan 8.240 nan 0.000 0.536 167 G N 2.859 111.695 108.800 0.061 0.000 2.199 167 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.254 167 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.254 167 G C 0.705 175.732 174.900 0.212 0.000 0.982 167 G CA 0.228 45.421 45.100 0.155 0.000 0.632 167 G HN 0.616 nan 8.290 nan 0.000 0.529 168 I N 0.293 121.007 120.570 0.239 0.000 3.518 168 I HA 0.208 4.378 4.170 -0.000 0.000 0.260 168 I C 1.904 178.107 176.117 0.144 0.000 1.148 168 I CA 1.856 63.287 61.300 0.218 0.000 1.440 168 I CB -0.226 37.937 38.000 0.271 0.000 1.485 168 I HN 0.607 nan 8.210 nan 0.000 0.456 169 S N 0.141 115.929 115.700 0.146 0.000 2.902 169 S HA 0.769 5.239 4.470 -0.000 0.000 0.250 169 S C 0.040 174.690 174.600 0.085 0.000 1.046 169 S CA -0.254 58.007 58.200 0.102 0.000 1.069 169 S CB 0.559 63.816 63.200 0.094 0.000 0.967 169 S HN 0.314 nan 8.310 nan 0.000 0.530 170 A N 1.409 124.270 122.820 0.070 0.000 2.608 170 A HA 0.857 5.177 4.320 -0.000 0.000 0.292 170 A C -3.424 174.173 177.584 0.021 0.000 1.066 170 A CA -1.435 50.626 52.037 0.040 0.000 0.676 170 A CB 0.577 19.581 19.000 0.006 0.000 1.277 170 A HN 0.209 nan 8.150 nan 0.000 0.413 171 P HA 0.441 nan 4.420 nan 0.000 0.278 171 P C -1.410 175.861 177.300 -0.049 0.000 1.238 171 P CA 0.040 63.129 63.100 -0.018 0.000 0.794 171 P CB 0.357 32.042 31.700 -0.024 0.000 0.955 172 Y N 0.817 121.055 120.300 -0.104 0.000 2.326 172 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 172 Y C -0.226 175.619 175.900 -0.091 0.000 0.962 172 Y CA -0.595 57.434 58.100 -0.120 0.000 1.167 172 Y CB 1.507 39.934 38.460 -0.055 0.000 1.148 172 Y HN 0.322 nan 8.280 nan 0.000 0.463 173 E N 5.519 125.279 120.200 -0.734 0.000 1.986 173 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 173 E C -0.347 175.782 176.600 -0.786 0.000 1.023 173 E CA -0.620 55.462 56.400 -0.530 0.000 0.834 173 E CB 0.763 30.283 29.700 -0.299 0.000 1.111 173 E HN 0.729 nan 8.360 nan 0.000 0.417 174 A N 5.043 127.506 122.820 -0.595 0.000 2.520 174 A HA 0.145 4.465 4.320 -0.000 0.000 0.235 174 A C -1.932 175.360 177.584 -0.486 0.000 1.065 174 A CA -0.988 50.708 52.037 -0.568 0.000 0.764 174 A CB -0.253 18.629 19.000 -0.198 0.000 1.002 174 A HN 0.356 nan 8.150 nan 0.000 0.502 175 P HA 0.202 nan 4.420 nan 0.000 0.271 175 P C 0.479 177.669 177.300 -0.183 0.000 1.220 175 P CA 0.521 63.429 63.100 -0.321 0.000 0.768 175 P CB 1.304 32.834 31.700 -0.285 0.000 0.848 176 A N 3.437 126.198 122.820 -0.099 0.000 1.898 176 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 176 A C 1.447 179.035 177.584 0.006 0.000 1.183 176 A CA 1.553 53.572 52.037 -0.031 0.000 0.622 176 A CB -1.232 17.752 19.000 -0.026 0.000 0.824 176 A HN 0.685 nan 8.150 nan 0.000 0.444 177 N N 1.335 120.034 118.700 -0.002 0.000 2.841 177 N HA 0.555 5.295 4.740 -0.000 0.000 0.257 177 N C -3.189 172.336 175.510 0.025 0.000 1.396 177 N CA -1.316 51.750 53.050 0.025 0.000 0.823 177 N CB 0.271 38.773 38.487 0.026 0.000 1.162 177 N HN 0.213 nan 8.380 nan 0.000 0.503 178 P HA 0.363 nan 4.420 nan 0.000 0.280 178 P C 0.275 177.570 177.300 -0.008 0.000 1.244 178 P CA -0.158 62.958 63.100 0.027 0.000 0.784 178 P CB 1.605 33.339 31.700 0.055 0.000 0.913 179 E N 0.693 120.860 120.200 -0.055 0.000 2.219 179 E HA -0.062 4.287 4.350 -0.000 0.000 0.198 179 E C 0.202 176.560 176.600 -0.404 0.000 0.998 179 E CA 1.224 57.490 56.400 -0.224 0.000 0.818 179 E CB -0.139 29.413 29.700 -0.248 0.000 0.741 179 E HN 0.232 nan 8.360 nan 0.000 0.477 180 V N -0.147 119.647 119.914 -0.200 0.000 2.817 180 V HA 0.208 4.328 4.120 -0.000 0.000 0.303 180 V C -1.221 174.906 176.094 0.055 0.000 1.151 180 V CA -1.040 61.179 62.300 -0.134 0.000 0.929 180 V CB 1.963 33.673 31.823 -0.188 0.000 1.030 180 V HN 0.068 nan 8.190 nan 0.000 0.427 181 H N 3.782 122.837 119.070 -0.025 0.000 2.792 181 H HA 0.616 5.172 4.556 -0.000 0.000 0.298 181 H C -1.377 173.908 175.328 -0.072 0.000 1.042 181 H CA -0.630 55.421 56.048 0.004 0.000 1.300 181 H CB 1.617 31.397 29.762 0.030 0.000 1.431 181 H HN 0.404 nan 8.280 nan 0.000 0.496 182 V N 6.761 126.787 119.914 0.187 0.000 2.304 182 V HA 0.187 4.307 4.120 -0.000 0.000 0.269 182 V C 0.436 176.495 176.094 -0.058 0.000 1.036 182 V CA -0.847 61.461 62.300 0.013 0.000 0.840 182 V CB 0.515 32.322 31.823 -0.026 0.000 1.036 182 V HN 0.591 nan 8.190 nan 0.000 0.466 183 K N 3.579 123.867 120.400 -0.186 0.000 2.054 183 K HA 0.078 4.398 4.320 -0.000 0.000 0.242 183 K C 0.651 176.879 176.600 -0.620 0.000 1.157 183 K CA 0.176 56.231 56.287 -0.386 0.000 1.079 183 K CB -0.287 31.901 32.500 -0.520 0.000 1.331 183 K HN 0.580 nan 8.250 nan 0.000 0.317 184 N N 3.164 121.684 118.700 -0.300 0.000 2.878 184 N HA -0.011 4.729 4.740 -0.000 0.000 0.282 184 N C -1.315 174.134 175.510 -0.102 0.000 1.284 184 N CA -0.320 52.614 53.050 -0.193 0.000 1.053 184 N CB 0.160 38.602 38.487 -0.075 0.000 1.382 184 N HN 0.351 nan 8.380 nan 0.000 0.529 185 Y N -2.186 118.077 120.300 -0.062 0.000 2.477 185 Y HA 0.376 4.925 4.550 -0.000 0.000 0.347 185 Y C -0.136 175.734 175.900 -0.050 0.000 0.981 185 Y CA -1.386 56.680 58.100 -0.057 0.000 1.033 185 Y CB 0.528 38.952 38.460 -0.059 0.000 1.245 185 Y HN 0.050 nan 8.280 nan 0.000 0.455 186 E N 2.333 122.591 120.200 0.095 0.000 2.210 186 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 186 E C -1.451 175.123 176.600 -0.043 0.000 1.339 186 E CA 0.695 57.116 56.400 0.034 0.000 0.699 186 E CB -0.795 28.953 29.700 0.080 0.000 1.126 186 E HN 0.672 nan 8.360 nan 0.000 0.355 187 L N 0.680 121.865 121.223 -0.062 0.000 2.493 187 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 187 L C -2.557 174.273 176.870 -0.067 0.000 0.954 187 L CA -2.008 52.775 54.840 -0.095 0.000 0.844 187 L CB 2.047 44.011 42.059 -0.158 0.000 1.302 187 L HN -0.136 nan 8.230 nan 0.000 0.405 188 P HA 0.189 nan 4.420 nan 0.000 0.281 188 P C 0.842 178.108 177.300 -0.057 0.000 1.252 188 P CA -0.584 62.486 63.100 -0.051 0.000 0.778 188 P CB 1.514 33.188 31.700 -0.045 0.000 0.895 189 V N 2.073 121.954 119.914 -0.056 0.000 2.439 189 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 189 V C 2.880 178.938 176.094 -0.059 0.000 1.074 189 V CA 2.653 64.917 62.300 -0.060 0.000 1.076 189 V CB -1.899 29.886 31.823 -0.063 0.000 0.664 189 V HN 0.694 nan 8.190 nan 0.000 0.461 190 Q N -0.120 119.646 119.800 -0.057 0.000 2.030 190 Q HA -0.346 3.994 4.340 -0.000 0.000 0.204 190 Q C 1.976 177.951 176.000 -0.043 0.000 0.986 190 Q CA 2.214 57.986 55.803 -0.053 0.000 0.843 190 Q CB -0.966 27.743 28.738 -0.049 0.000 0.904 190 Q HN 0.693 nan 8.270 nan 0.000 0.420 191 D N -0.184 120.189 120.400 -0.044 0.000 2.218 191 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 191 D C 2.016 178.290 176.300 -0.044 0.000 0.976 191 D CA 1.451 55.426 54.000 -0.042 0.000 0.853 191 D CB -0.255 40.515 40.800 -0.051 0.000 0.939 191 D HN 0.631 nan 8.370 nan 0.000 0.481 192 A N 0.475 123.263 122.820 -0.053 0.000 1.872 192 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 192 A C 2.542 180.106 177.584 -0.033 0.000 1.187 192 A CA 0.821 52.826 52.037 -0.053 0.000 0.614 192 A CB -0.731 18.230 19.000 -0.066 0.000 0.826 192 A HN 0.109 nan 8.150 nan 0.000 0.442 193 V N 0.461 120.355 119.914 -0.032 0.000 2.252 193 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 193 V C 2.555 178.650 176.094 0.002 0.000 1.056 193 V CA 2.623 64.912 62.300 -0.019 0.000 1.022 193 V CB -0.725 31.081 31.823 -0.028 0.000 0.641 193 V HN 0.711 nan 8.190 nan 0.000 0.445 194 K N -0.237 120.162 120.400 -0.002 0.000 2.059 194 K HA -0.332 3.987 4.320 -0.000 0.000 0.212 194 K C 2.312 178.930 176.600 0.030 0.000 1.050 194 K CA 2.441 58.735 56.287 0.011 0.000 0.927 194 K CB -0.304 32.195 32.500 -0.002 0.000 0.714 194 K HN 0.563 nan 8.250 nan 0.000 0.447 195 Q N -0.028 119.784 119.800 0.021 0.000 2.226 195 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 195 Q C 1.762 177.810 176.000 0.079 0.000 0.975 195 Q CA 1.255 57.081 55.803 0.038 0.000 0.866 195 Q CB 0.104 28.845 28.738 0.006 0.000 0.915 195 Q HN 0.338 nan 8.270 nan 0.000 0.440 196 I N 0.756 121.365 120.570 0.066 0.000 2.162 196 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 196 I C 2.380 178.593 176.117 0.160 0.000 1.076 196 I CA 0.797 62.156 61.300 0.099 0.000 1.353 196 I CB -1.405 36.628 38.000 0.054 0.000 1.063 196 I HN 0.232 nan 8.210 nan 0.000 0.408 197 I N 1.503 122.137 120.570 0.105 0.000 2.091 197 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 197 I C 2.125 178.305 176.117 0.105 0.000 1.061 197 I CA 1.733 63.093 61.300 0.100 0.000 1.317 197 I CB -1.544 36.493 38.000 0.062 0.000 1.031 197 I HN 0.244 nan 8.210 nan 0.000 0.401 198 D N -0.491 119.963 120.400 0.089 0.000 2.357 198 D HA -0.239 4.401 4.640 -0.000 0.000 0.216 198 D C 1.916 178.278 176.300 0.103 0.000 0.973 198 D CA 1.112 55.156 54.000 0.073 0.000 0.912 198 D CB -0.220 40.617 40.800 0.063 0.000 0.900 198 D HN 0.570 nan 8.370 nan 0.000 0.501 199 Y N 0.119 120.442 120.300 0.038 0.000 2.524 199 Y HA 0.157 4.707 4.550 -0.000 0.000 0.270 199 Y C 1.972 177.911 175.900 0.066 0.000 1.094 199 Y CA 0.163 58.291 58.100 0.047 0.000 1.276 199 Y CB -0.077 38.420 38.460 0.063 0.000 1.130 199 Y HN -0.170 nan 8.280 nan 0.000 0.536 200 L N 0.406 121.686 121.223 0.095 0.000 2.013 200 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 200 L C 2.030 178.800 176.870 -0.166 0.000 1.073 200 L CA 1.792 56.687 54.840 0.093 0.000 0.753 200 L CB -0.636 41.561 42.059 0.231 0.000 0.890 200 L HN 0.236 nan 8.230 nan 0.000 0.432 201 D N -0.557 119.773 120.400 -0.117 0.000 2.106 201 D HA -0.196 4.443 4.640 -0.000 0.000 0.191 201 D C 2.069 178.219 176.300 -0.251 0.000 0.997 201 D CA 1.894 55.805 54.000 -0.149 0.000 0.834 201 D CB -0.675 40.081 40.800 -0.073 0.000 0.956 201 D HN 0.228 nan 8.370 nan 0.000 0.448 202 T N 0.649 115.036 114.554 -0.278 0.000 2.736 202 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 202 T C 1.600 176.061 174.700 -0.397 0.000 1.031 202 T CA 1.550 63.463 62.100 -0.312 0.000 1.155 202 T CB 0.028 68.684 68.868 -0.354 0.000 0.849 202 T HN 0.078 nan 8.240 nan 0.000 0.471 203 K N -0.434 119.605 120.400 -0.601 0.000 2.353 203 K HA 0.282 4.602 4.320 -0.000 0.000 0.195 203 K C 1.113 177.258 176.600 -0.759 0.000 1.031 203 K CA 0.560 56.447 56.287 -0.667 0.000 1.079 203 K CB 0.754 32.773 32.500 -0.801 0.000 0.857 203 K HN 0.431 nan 8.250 nan 0.000 0.535 204 G N 1.918 110.371 108.800 -0.578 0.000 2.401 204 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.283 204 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.283 204 G C -0.013 174.679 174.900 -0.346 0.000 1.117 204 G CA -0.076 44.801 45.100 -0.372 0.000 1.051 204 G HN 0.406 nan 8.290 nan 0.000 0.510 205 Y N -1.991 118.294 120.300 -0.025 0.000 2.531 205 Y HA 0.596 5.146 4.550 -0.000 0.000 0.249 205 Y C 1.789 177.698 175.900 0.015 0.000 1.168 205 Y CA 0.170 58.275 58.100 0.008 0.000 1.226 205 Y CB 0.261 38.736 38.460 0.026 0.000 1.177 205 Y HN 0.714 nan 8.280 nan 0.000 0.527 206 L N 0.000 121.284 121.223 0.102 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 206 L CA 0.000 54.886 54.840 0.077 0.000 0.813 206 L CB 0.000 42.093 42.059 0.057 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502