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 1wra_1_B DATA FIRST_RESID 27 DATA SEQUENCE ESSGNKIHFI NVQEGGSDAI ILESNGHFAM VDTGEDYDFP DGSDSRYPWR DATA SEQUENCE EGIETSYKHV LTDRVFRRLK ELSVQKLDFI LVTHTHSDHI GNVDELLSTY DATA SEQUENCE PVDRVYLKKY SDSRITNSER LWDNLYGYDK VLQTATETGV SVIQNITQGD DATA SEQUENCE AHFQFGDMDI QLYNYENETD SSGELKKIWD DNSNSLISVV KVNGKKIYLG DATA SEQUENCE GDLDNVHGAE DKYGPLIGKV DLMKFNHHHD TNKSNTKDFI KNLSPSLIVQ DATA SEQUENCE TSDSLPWKNG VDSEYVNWLK ERGIERINAA SKDYDATVFD IRKDGFVNIS DATA SEQUENCE TSYKPIPS 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.594 176.600 -0.010 0.000 1.382 27 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 27 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 28 S N -1.055 114.639 115.700 -0.009 0.000 4.987 28 S HA -0.056 4.414 4.470 -0.000 0.000 0.123 28 S C 0.976 175.574 174.600 -0.003 0.000 1.018 28 S CA 0.406 58.604 58.200 -0.004 0.000 1.391 28 S CB -0.679 62.521 63.200 -0.000 0.000 1.576 28 S HN 0.683 nan 8.310 nan 0.000 0.424 29 S N 1.527 117.223 115.700 -0.008 0.000 2.528 29 S HA 0.428 4.898 4.470 -0.000 0.000 0.219 29 S C 1.394 175.986 174.600 -0.013 0.000 0.985 29 S CA 1.031 59.222 58.200 -0.014 0.000 0.914 29 S CB 0.185 63.371 63.200 -0.023 0.000 0.776 29 S HN 1.695 nan 8.310 nan 0.000 0.526 30 G N 1.891 110.693 108.800 0.003 0.000 2.256 30 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.272 30 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.272 30 G C -0.474 174.428 174.900 0.003 0.000 1.076 30 G CA -0.153 44.954 45.100 0.011 0.000 0.882 30 G HN 0.534 nan 8.290 nan 0.000 0.497 31 N N 0.643 119.354 118.700 0.018 0.000 2.479 31 N HA 0.439 5.178 4.740 -0.000 0.000 0.261 31 N C -0.222 175.336 175.510 0.079 0.000 0.979 31 N CA -0.146 52.923 53.050 0.033 0.000 0.930 31 N CB 1.420 39.915 38.487 0.014 0.000 1.172 31 N HN 0.438 nan 8.380 nan 0.000 0.499 32 K N 1.405 121.873 120.400 0.114 0.000 2.477 32 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 32 K C -0.926 175.758 176.600 0.140 0.000 0.952 32 K CA -0.673 55.687 56.287 0.122 0.000 0.826 32 K CB 2.863 35.414 32.500 0.084 0.000 1.331 32 K HN 0.367 nan 8.250 nan 0.000 0.437 33 I N 1.998 122.629 120.570 0.102 0.000 2.406 33 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 33 I C -0.929 175.131 176.117 -0.094 0.000 0.999 33 I CA -0.559 60.763 61.300 0.036 0.000 1.124 33 I CB 0.821 38.828 38.000 0.012 0.000 1.289 33 I HN 0.613 nan 8.210 nan 0.000 0.441 34 H N 7.841 126.839 119.070 -0.120 0.000 2.623 34 H HA 0.255 4.811 4.556 -0.000 0.000 0.299 34 H C -1.239 173.985 175.328 -0.174 0.000 1.052 34 H CA -0.445 55.535 56.048 -0.114 0.000 1.231 34 H CB 0.693 30.372 29.762 -0.138 0.000 1.389 34 H HN 0.418 nan 8.280 nan 0.000 0.469 35 F N 3.520 123.529 119.950 0.098 0.000 2.413 35 F HA 0.094 4.621 4.527 -0.000 0.000 0.359 35 F C 0.897 176.724 175.800 0.044 0.000 1.122 35 F CA -0.584 57.465 58.000 0.082 0.000 1.160 35 F CB 0.438 39.501 39.000 0.105 0.000 1.146 35 F HN 0.371 nan 8.300 nan 0.000 0.514 36 I N 4.232 124.892 120.570 0.149 0.000 2.683 36 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 36 I C 0.351 176.530 176.117 0.103 0.000 1.175 36 I CA 0.068 61.416 61.300 0.080 0.000 1.429 36 I CB -0.214 37.793 38.000 0.012 0.000 1.371 36 I HN 0.489 nan 8.210 nan 0.000 0.569 37 N N 5.518 124.268 118.700 0.084 0.000 2.520 37 N HA 0.164 4.904 4.740 -0.000 0.000 0.273 37 N C -0.039 175.498 175.510 0.044 0.000 1.155 37 N CA -0.322 52.773 53.050 0.075 0.000 0.967 37 N CB 1.527 40.060 38.487 0.076 0.000 1.092 37 N HN 0.436 nan 8.380 nan 0.000 0.457 38 V N 0.608 120.542 119.914 0.032 0.000 3.133 38 V HA 0.107 4.227 4.120 -0.000 0.000 0.305 38 V C 1.143 177.249 176.094 0.021 0.000 1.084 38 V CA -0.124 62.179 62.300 0.005 0.000 1.089 38 V CB 0.744 32.549 31.823 -0.030 0.000 1.073 38 V HN 0.601 nan 8.190 nan 0.000 0.477 39 Q N 1.010 120.825 119.800 0.025 0.000 2.107 39 Q HA 0.286 4.626 4.340 -0.000 0.000 0.195 39 Q C 0.291 176.315 176.000 0.041 0.000 0.964 39 Q CA 1.074 56.900 55.803 0.039 0.000 0.833 39 Q CB 0.330 29.098 28.738 0.050 0.000 0.910 39 Q HN 0.901 nan 8.270 nan 0.000 0.465 40 E N -1.513 118.720 120.200 0.056 0.000 2.390 40 E HA 0.448 4.798 4.350 -0.000 0.000 0.277 40 E C -0.646 175.926 176.600 -0.047 0.000 0.939 40 E CA -0.129 56.304 56.400 0.056 0.000 0.769 40 E CB 2.171 31.963 29.700 0.153 0.000 1.251 40 E HN 0.260 nan 8.360 nan 0.000 0.450 41 G N 0.794 109.510 108.800 -0.139 0.000 2.562 41 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.250 41 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.250 41 G C -0.096 174.618 174.900 -0.309 0.000 1.269 41 G CA -0.467 44.422 45.100 -0.352 0.000 0.919 41 G HN 0.829 nan 8.290 nan 0.000 0.574 42 G N -1.305 107.184 108.800 -0.519 0.000 2.643 42 G HA2 0.796 4.756 3.960 -0.000 0.000 0.305 42 G HA3 0.796 4.756 3.960 -0.000 0.000 0.305 42 G C -0.640 173.747 174.900 -0.854 0.000 1.387 42 G CA 1.166 45.817 45.100 -0.748 0.000 0.982 42 G HN 1.831 nan 8.290 nan 0.000 0.501 43 S N 0.960 116.375 115.700 -0.475 0.000 2.542 43 S HA 0.526 4.995 4.470 -0.000 0.000 0.276 43 S C -2.218 172.356 174.600 -0.043 0.000 1.148 43 S CA -0.729 57.309 58.200 -0.269 0.000 0.886 43 S CB 1.869 64.922 63.200 -0.246 0.000 1.109 43 S HN 0.425 nan 8.310 nan 0.000 0.458 44 D N 1.908 122.208 120.400 -0.166 0.000 2.308 44 D HA 0.748 5.388 4.640 -0.000 0.000 0.242 44 D C -0.650 175.630 176.300 -0.034 0.000 1.059 44 D CA 0.049 54.058 54.000 0.016 0.000 0.830 44 D CB 1.732 42.635 40.800 0.172 0.000 1.161 44 D HN 0.737 nan 8.370 nan 0.000 0.494 45 A N 2.648 125.479 122.820 0.019 0.000 2.466 45 A HA 0.634 4.954 4.320 -0.000 0.000 0.284 45 A C -1.098 176.472 177.584 -0.024 0.000 1.049 45 A CA -0.561 51.461 52.037 -0.026 0.000 0.760 45 A CB 0.469 19.428 19.000 -0.067 0.000 1.274 45 A HN 0.501 nan 8.150 nan 0.000 0.412 46 I N 2.869 123.399 120.570 -0.066 0.000 2.466 46 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 46 I C -0.790 175.238 176.117 -0.148 0.000 1.026 46 I CA -0.458 60.758 61.300 -0.140 0.000 1.078 46 I CB 2.139 40.017 38.000 -0.204 0.000 1.249 46 I HN 0.539 nan 8.210 nan 0.000 0.429 47 I N 6.764 127.259 120.570 -0.125 0.000 2.330 47 I HA 0.356 4.525 4.170 -0.000 0.000 0.289 47 I C -0.445 175.682 176.117 0.017 0.000 1.001 47 I CA -0.431 60.810 61.300 -0.097 0.000 1.193 47 I CB 1.022 38.923 38.000 -0.166 0.000 1.345 47 I HN 0.285 nan 8.210 nan 0.000 0.461 48 L N 6.508 127.721 121.223 -0.016 0.000 2.312 48 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 48 L C 0.073 177.093 176.870 0.250 0.000 1.070 48 L CA -0.265 54.635 54.840 0.101 0.000 0.805 48 L CB 1.144 43.211 42.059 0.015 0.000 1.174 48 L HN 0.620 nan 8.230 nan 0.000 0.434 49 E N 2.259 122.609 120.200 0.250 0.000 2.224 49 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 49 E C -1.530 175.056 176.600 -0.024 0.000 0.878 49 E CA -0.336 56.084 56.400 0.032 0.000 0.759 49 E CB 1.975 31.764 29.700 0.148 0.000 1.164 49 E HN 0.450 nan 8.360 nan 0.000 0.414 50 S N 4.250 119.803 115.700 -0.245 0.000 2.750 50 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 50 S C -0.668 173.773 174.600 -0.266 0.000 1.165 50 S CA -0.583 57.462 58.200 -0.258 0.000 1.047 50 S CB 0.630 63.602 63.200 -0.381 0.000 1.056 50 S HN 0.763 nan 8.310 nan 0.000 0.481 51 N N 3.373 121.981 118.700 -0.153 0.000 2.699 51 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 51 N C 0.872 176.321 175.510 -0.102 0.000 0.993 51 N CA 2.235 55.233 53.050 -0.087 0.000 0.759 51 N CB -1.289 37.170 38.487 -0.047 0.000 0.906 51 N HN 1.673 nan 8.380 nan 0.000 0.541 52 G N -1.184 107.484 108.800 -0.219 0.000 2.184 52 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.264 52 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.264 52 G C -0.041 174.579 174.900 -0.466 0.000 0.975 52 G CA 0.619 45.559 45.100 -0.266 0.000 0.642 52 G HN 0.763 nan 8.290 nan 0.000 0.536 53 H N -1.030 117.721 119.070 -0.531 0.000 2.472 53 H HA 0.650 5.206 4.556 -0.000 0.000 0.335 53 H C -0.592 174.402 175.328 -0.556 0.000 1.136 53 H CA 0.017 55.820 56.048 -0.409 0.000 1.264 53 H CB 1.127 30.562 29.762 -0.544 0.000 1.486 53 H HN 0.103 nan 8.280 nan 0.000 0.517 54 F N 0.176 120.340 119.950 0.356 0.000 2.565 54 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 54 F C -0.000 175.831 175.800 0.052 0.000 1.091 54 F CA -0.613 57.532 58.000 0.242 0.000 0.915 54 F CB 2.060 41.055 39.000 -0.008 0.000 1.208 54 F HN 0.603 nan 8.300 nan 0.000 0.453 55 A N 3.000 125.736 122.820 -0.140 0.000 2.609 55 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 55 A C -1.526 175.706 177.584 -0.587 0.000 1.096 55 A CA -0.802 50.764 52.037 -0.784 0.000 0.684 55 A CB 1.899 19.610 19.000 -2.148 0.000 1.282 55 A HN 0.729 nan 8.150 nan 0.000 0.412 56 M N 1.022 120.284 119.600 -0.563 0.000 2.464 56 M HA 0.481 4.961 4.480 -0.000 0.000 0.308 56 M C -1.340 174.879 176.300 -0.136 0.000 1.127 56 M CA -0.783 54.343 55.300 -0.290 0.000 0.913 56 M CB 2.264 34.733 32.600 -0.219 0.000 1.689 56 M HN 0.355 nan 8.290 nan 0.000 0.445 57 V N 3.291 123.167 119.914 -0.064 0.000 2.313 57 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 57 V C -0.447 175.666 176.094 0.031 0.000 1.017 57 V CA -0.438 61.884 62.300 0.038 0.000 0.823 57 V CB 0.781 32.625 31.823 0.035 0.000 1.010 57 V HN 0.924 nan 8.190 nan 0.000 0.443 58 D N 3.115 123.553 120.400 0.063 0.000 10.877 58 D HA -0.173 4.467 4.640 -0.000 0.000 0.363 58 D C 0.811 177.103 176.300 -0.014 0.000 3.090 58 D CA 1.480 55.516 54.000 0.060 0.000 2.557 58 D CB -0.102 40.785 40.800 0.146 0.000 1.149 58 D HN 0.892 nan 8.370 nan 0.000 0.960 59 T N -2.187 112.347 114.554 -0.034 0.000 3.186 59 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 59 T C 0.800 175.447 174.700 -0.088 0.000 0.915 59 T CA 1.004 63.056 62.100 -0.079 0.000 0.902 59 T CB 0.457 69.284 68.868 -0.068 0.000 1.192 59 T HN 1.739 nan 8.240 nan 0.000 0.563 60 G N 1.617 110.357 108.800 -0.100 0.000 2.758 60 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 60 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 60 G C -0.635 174.201 174.900 -0.107 0.000 1.389 60 G CA -0.427 44.600 45.100 -0.122 0.000 0.845 60 G HN 0.662 nan 8.290 nan 0.000 0.572 61 E N 0.401 120.528 120.200 -0.123 0.000 2.392 61 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 61 E C 0.517 177.057 176.600 -0.101 0.000 1.024 61 E CA 0.390 56.734 56.400 -0.093 0.000 0.903 61 E CB 0.546 30.187 29.700 -0.098 0.000 0.963 61 E HN 0.721 nan 8.360 nan 0.000 0.432 62 D N 2.420 122.789 120.400 -0.050 0.000 2.350 62 D HA 0.074 4.714 4.640 -0.000 0.000 0.238 62 D C 0.222 176.508 176.300 -0.023 0.000 0.989 62 D CA -0.573 53.397 54.000 -0.051 0.000 0.921 62 D CB 0.130 40.968 40.800 0.064 0.000 1.297 62 D HN 0.434 nan 8.370 nan 0.000 0.490 63 Y N 0.032 120.355 120.300 0.039 0.000 2.224 63 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 63 Y C 1.136 177.150 175.900 0.190 0.000 1.146 63 Y CA 1.149 59.270 58.100 0.036 0.000 1.182 63 Y CB -0.380 38.005 38.460 -0.126 0.000 0.983 63 Y HN 0.440 nan 8.280 nan 0.000 0.524 64 D N -0.279 120.289 120.400 0.279 0.000 2.382 64 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 64 D C -0.744 175.726 176.300 0.282 0.000 1.146 64 D CA 0.251 54.349 54.000 0.164 0.000 0.897 64 D CB 0.292 41.196 40.800 0.172 0.000 1.197 64 D HN 0.011 nan 8.370 nan 0.000 0.432 65 F N -0.787 119.220 119.950 0.095 0.000 2.725 65 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 65 F C -2.941 172.697 175.800 -0.270 0.000 1.132 65 F CA -1.893 56.086 58.000 -0.035 0.000 0.957 65 F CB 0.435 39.493 39.000 0.096 0.000 1.286 65 F HN 0.060 nan 8.300 nan 0.000 0.440 66 P HA 0.213 nan 4.420 nan 0.000 0.279 66 P C -0.538 176.876 177.300 0.190 0.000 1.239 66 P CA -0.063 62.791 63.100 -0.410 0.000 0.789 66 P CB 1.437 32.843 31.700 -0.489 0.000 0.933 67 D N 0.872 121.347 120.400 0.124 0.000 2.369 67 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 67 D C 1.281 177.730 176.300 0.249 0.000 1.077 67 D CA 0.140 54.289 54.000 0.249 0.000 0.842 67 D CB -0.397 40.447 40.800 0.074 0.000 0.947 67 D HN 0.613 nan 8.370 nan 0.000 0.509 68 G N 0.615 109.564 108.800 0.249 0.000 2.176 68 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.253 68 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.253 68 G C 1.209 176.199 174.900 0.150 0.000 0.979 68 G CA 0.821 46.060 45.100 0.233 0.000 0.641 68 G HN 0.677 nan 8.290 nan 0.000 0.530 69 S N -0.696 115.074 115.700 0.116 0.000 2.447 69 S HA 0.096 4.566 4.470 -0.000 0.000 0.233 69 S C 0.699 175.359 174.600 0.100 0.000 1.006 69 S CA 1.335 59.588 58.200 0.087 0.000 0.957 69 S CB 0.255 63.492 63.200 0.062 0.000 0.773 69 S HN 0.544 nan 8.310 nan 0.000 0.507 70 D N 1.664 122.150 120.400 0.143 0.000 2.392 70 D HA 0.346 4.986 4.640 -0.000 0.000 0.228 70 D C 0.981 177.348 176.300 0.113 0.000 1.074 70 D CA -0.071 54.017 54.000 0.146 0.000 0.838 70 D CB 1.809 42.760 40.800 0.252 0.000 1.067 70 D HN 0.206 nan 8.370 nan 0.000 0.511 71 S N 3.783 119.514 115.700 0.051 0.000 2.507 71 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 71 S C 1.725 176.303 174.600 -0.036 0.000 0.988 71 S CA 0.273 58.492 58.200 0.031 0.000 0.944 71 S CB -0.062 63.153 63.200 0.024 0.000 0.762 71 S HN 0.530 nan 8.310 nan 0.000 0.526 72 R N 0.029 120.437 120.500 -0.153 0.000 2.152 72 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 72 R C -0.335 175.709 176.300 -0.427 0.000 1.117 72 R CA 1.027 56.897 56.100 -0.384 0.000 0.981 72 R CB -0.022 29.860 30.300 -0.696 0.000 0.870 72 R HN 0.583 nan 8.270 nan 0.000 0.451 73 Y N 0.846 121.229 120.300 0.139 0.000 2.658 73 Y HA 0.396 4.946 4.550 -0.000 0.000 0.362 73 Y C -2.262 173.708 175.900 0.115 0.000 1.017 73 Y CA -3.467 54.722 58.100 0.147 0.000 1.134 73 Y CB 0.728 39.311 38.460 0.206 0.000 1.144 73 Y HN 0.051 nan 8.280 nan 0.000 0.655 74 P HA -0.078 nan 4.420 nan 0.000 0.274 74 P C 0.216 177.643 177.300 0.212 0.000 1.246 74 P CA -0.321 62.889 63.100 0.183 0.000 0.795 74 P CB 1.365 33.136 31.700 0.118 0.000 1.006 75 W N 3.710 125.067 121.300 0.095 0.000 2.210 75 W HA 0.099 4.759 4.660 -0.000 0.000 0.330 75 W C -0.604 175.968 176.519 0.089 0.000 1.334 75 W CA 0.247 57.650 57.345 0.096 0.000 1.227 75 W CB 0.411 29.920 29.460 0.083 0.000 1.178 75 W HN 0.444 nan 8.180 nan 0.000 0.560 76 R N 3.228 123.132 120.500 -0.993 0.000 2.739 76 R HA 0.136 4.476 4.340 -0.000 0.000 0.271 76 R C -0.481 175.303 176.300 -0.860 0.000 1.010 76 R CA -1.064 54.617 56.100 -0.697 0.000 0.897 76 R CB 2.020 32.129 30.300 -0.317 0.000 1.236 76 R HN 0.410 nan 8.270 nan 0.000 0.466 77 E N 0.691 120.697 120.200 -0.323 0.000 2.249 77 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 77 E C 0.431 177.036 176.600 0.009 0.000 1.016 77 E CA 0.671 57.014 56.400 -0.095 0.000 0.830 77 E CB 1.410 31.145 29.700 0.059 0.000 1.081 77 E HN 0.756 nan 8.360 nan 0.000 0.395 78 G N 4.469 113.273 108.800 0.006 0.000 2.194 78 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 78 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 78 G C 0.544 175.309 174.900 -0.224 0.000 0.987 78 G CA 0.069 45.164 45.100 -0.007 0.000 0.635 78 G HN 0.563 nan 8.290 nan 0.000 0.520 79 I N 1.541 121.938 120.570 -0.290 0.000 2.775 79 I HA 0.206 4.375 4.170 -0.000 0.000 0.290 79 I C 0.906 176.896 176.117 -0.212 0.000 1.203 79 I CA 0.150 61.259 61.300 -0.318 0.000 1.433 79 I CB 0.780 38.452 38.000 -0.546 0.000 1.354 79 I HN 0.294 nan 8.210 nan 0.000 0.579 80 E N 4.384 124.475 120.200 -0.180 0.000 2.301 80 E HA 0.220 4.570 4.350 -0.000 0.000 0.275 80 E C 0.392 176.878 176.600 -0.191 0.000 1.030 80 E CA 0.034 56.355 56.400 -0.132 0.000 0.852 80 E CB 0.992 30.647 29.700 -0.075 0.000 1.060 80 E HN 0.698 nan 8.360 nan 0.000 0.401 81 T N -0.604 113.836 114.554 -0.190 0.000 3.265 81 T HA 0.133 4.483 4.350 -0.000 0.000 0.263 81 T C 0.517 175.208 174.700 -0.016 0.000 0.862 81 T CA 0.149 62.047 62.100 -0.336 0.000 0.900 81 T CB -0.211 68.387 68.868 -0.449 0.000 1.260 81 T HN 0.274 nan 8.240 nan 0.000 0.547 82 S N 0.734 116.405 115.700 -0.050 0.000 2.510 82 S HA 0.352 4.821 4.470 -0.000 0.000 0.279 82 S C 0.761 175.446 174.600 0.142 0.000 1.284 82 S CA -0.642 57.526 58.200 -0.054 0.000 1.059 82 S CB -0.128 62.880 63.200 -0.319 0.000 0.901 82 S HN 0.414 nan 8.310 nan 0.000 0.491 83 Y N 3.269 123.570 120.300 0.002 0.000 2.333 83 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 83 Y C 2.250 178.152 175.900 0.004 0.000 1.144 83 Y CA 0.663 58.812 58.100 0.083 0.000 1.228 83 Y CB 0.058 38.626 38.460 0.180 0.000 0.985 83 Y HN 0.647 nan 8.280 nan 0.000 0.542 84 K N -0.575 119.876 120.400 0.084 0.000 2.362 84 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 84 K C 0.760 177.424 176.600 0.107 0.000 1.046 84 K CA 1.026 57.335 56.287 0.036 0.000 0.952 84 K CB -0.120 32.351 32.500 -0.048 0.000 0.753 84 K HN 0.559 nan 8.250 nan 0.000 0.466 85 H N -1.056 118.005 119.070 -0.016 0.000 2.586 85 H HA 0.142 4.698 4.556 -0.000 0.000 0.273 85 H C -0.440 174.818 175.328 -0.116 0.000 0.997 85 H CA -0.707 55.296 56.048 -0.074 0.000 1.177 85 H CB 0.859 30.568 29.762 -0.088 0.000 1.471 85 H HN -0.141 nan 8.280 nan 0.000 0.538 86 V N 1.826 121.711 119.914 -0.048 0.000 2.498 86 V HA -0.030 4.090 4.120 -0.000 0.000 0.279 86 V C 0.465 176.430 176.094 -0.214 0.000 1.048 86 V CA 0.028 62.177 62.300 -0.251 0.000 0.967 86 V CB 1.738 33.157 31.823 -0.673 0.000 0.988 86 V HN 0.312 nan 8.190 nan 0.000 0.473 87 L N 3.736 124.849 121.223 -0.184 0.000 2.664 87 L HA 0.103 4.443 4.340 -0.000 0.000 0.233 87 L C 2.216 179.039 176.870 -0.078 0.000 1.113 87 L CA 1.054 55.829 54.840 -0.109 0.000 0.896 87 L CB -0.379 41.629 42.059 -0.087 0.000 1.163 87 L HN 0.792 nan 8.230 nan 0.000 0.497 88 T N -0.191 114.294 114.554 -0.114 0.000 2.620 88 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 88 T C 1.346 176.177 174.700 0.218 0.000 1.044 88 T CA 2.089 64.233 62.100 0.073 0.000 1.161 88 T CB -0.167 68.709 68.868 0.013 0.000 0.862 88 T HN 0.318 nan 8.240 nan 0.000 0.438 89 D N 0.543 121.020 120.400 0.128 0.000 2.144 89 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 89 D C 2.410 178.786 176.300 0.127 0.000 0.978 89 D CA 0.881 54.979 54.000 0.162 0.000 0.833 89 D CB -0.235 40.646 40.800 0.134 0.000 0.961 89 D HN 0.398 nan 8.370 nan 0.000 0.470 90 R N 0.433 120.971 120.500 0.063 0.000 2.073 90 R HA -0.021 4.318 4.340 -0.000 0.000 0.229 90 R C 2.458 178.756 176.300 -0.003 0.000 1.120 90 R CA 0.451 56.570 56.100 0.032 0.000 0.967 90 R CB -0.392 29.916 30.300 0.013 0.000 0.862 90 R HN 0.049 nan 8.270 nan 0.000 0.436 91 V N 0.811 120.702 119.914 -0.037 0.000 2.233 91 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 91 V C 2.010 177.971 176.094 -0.221 0.000 1.050 91 V CA 1.935 64.130 62.300 -0.175 0.000 1.010 91 V CB -0.513 31.145 31.823 -0.276 0.000 0.637 91 V HN 0.159 nan 8.190 nan 0.000 0.444 92 F N -0.136 119.804 119.950 -0.017 0.000 2.186 92 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 92 F C 2.626 178.435 175.800 0.015 0.000 1.090 92 F CA 1.843 59.857 58.000 0.024 0.000 1.307 92 F CB -0.356 38.678 39.000 0.058 0.000 1.019 92 F HN -0.051 nan 8.300 nan 0.000 0.489 93 R N 0.219 120.813 120.500 0.156 0.000 2.096 93 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 93 R C 2.375 178.693 176.300 0.030 0.000 1.127 93 R CA 1.276 57.430 56.100 0.091 0.000 0.968 93 R CB -0.108 30.238 30.300 0.075 0.000 0.861 93 R HN 0.028 nan 8.270 nan 0.000 0.440 94 R N 0.772 121.253 120.500 -0.032 0.000 2.073 94 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 94 R C 2.149 178.340 176.300 -0.182 0.000 1.120 94 R CA 1.337 57.376 56.100 -0.102 0.000 0.967 94 R CB -0.687 29.520 30.300 -0.155 0.000 0.862 94 R HN 0.268 nan 8.270 nan 0.000 0.436 95 L N 0.515 121.601 121.223 -0.229 0.000 2.042 95 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 95 L C 2.569 179.349 176.870 -0.150 0.000 1.076 95 L CA 1.902 56.545 54.840 -0.328 0.000 0.749 95 L CB -0.527 41.243 42.059 -0.482 0.000 0.893 95 L HN 0.237 nan 8.230 nan 0.000 0.432 96 K N 0.569 120.978 120.400 0.014 0.000 2.025 96 K HA -0.252 4.067 4.320 -0.000 0.000 0.207 96 K C 2.088 178.695 176.600 0.012 0.000 1.049 96 K CA 1.685 58.009 56.287 0.061 0.000 0.933 96 K CB -0.047 32.513 32.500 0.100 0.000 0.714 96 K HN 0.241 nan 8.250 nan 0.000 0.438 97 E N 0.455 120.661 120.200 0.011 0.000 2.160 97 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 97 E C 1.661 178.282 176.600 0.034 0.000 0.991 97 E CA 0.971 57.398 56.400 0.045 0.000 0.810 97 E CB 0.013 29.768 29.700 0.092 0.000 0.742 97 E HN 0.365 nan 8.360 nan 0.000 0.466 98 L N 0.049 121.232 121.223 -0.066 0.000 2.599 98 L HA 0.044 4.384 4.340 -0.000 0.000 0.230 98 L C 1.134 177.907 176.870 -0.163 0.000 1.141 98 L CA 0.344 55.116 54.840 -0.114 0.000 0.877 98 L CB 0.111 41.960 42.059 -0.351 0.000 1.009 98 L HN 0.075 nan 8.230 nan 0.000 0.447 99 S N -0.003 115.629 115.700 -0.112 0.000 3.682 99 S HA -0.149 4.321 4.470 -0.000 0.000 0.354 99 S C 0.291 174.805 174.600 -0.142 0.000 1.034 99 S CA -0.109 58.051 58.200 -0.066 0.000 1.084 99 S CB -1.500 61.701 63.200 0.001 0.000 0.903 99 S HN 0.110 nan 8.310 nan 0.000 0.470 100 V N 2.880 122.608 119.914 -0.310 0.000 2.599 100 V HA 0.101 4.220 4.120 -0.000 0.000 0.300 100 V C 1.476 177.595 176.094 0.042 0.000 1.034 100 V CA 0.370 62.436 62.300 -0.390 0.000 1.115 100 V CB 1.328 32.752 31.823 -0.665 0.000 0.934 100 V HN 0.602 nan 8.190 nan 0.000 0.485 101 Q N 3.296 123.142 119.800 0.077 0.000 2.396 101 Q HA 0.174 4.514 4.340 -0.000 0.000 0.220 101 Q C 0.317 176.436 176.000 0.199 0.000 0.900 101 Q CA 0.631 56.519 55.803 0.140 0.000 0.925 101 Q CB 0.495 29.286 28.738 0.088 0.000 1.065 101 Q HN 0.935 nan 8.270 nan 0.000 0.535 102 K N -0.781 119.727 120.400 0.181 0.000 2.587 102 K HA 0.500 4.820 4.320 -0.000 0.000 0.276 102 K C -1.268 175.407 176.600 0.125 0.000 0.956 102 K CA -0.619 55.774 56.287 0.177 0.000 0.857 102 K CB 0.972 33.557 32.500 0.141 0.000 1.431 102 K HN -0.155 nan 8.250 nan 0.000 0.420 103 L N 2.546 123.813 121.223 0.073 0.000 2.264 103 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 103 L C 0.119 177.038 176.870 0.080 0.000 1.044 103 L CA -0.711 54.143 54.840 0.023 0.000 0.807 103 L CB 1.216 43.215 42.059 -0.099 0.000 1.192 103 L HN 0.743 nan 8.230 nan 0.000 0.425 104 D N 2.554 123.046 120.400 0.152 0.000 2.144 104 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 104 D C -0.120 176.334 176.300 0.257 0.000 0.984 104 D CA 1.765 55.922 54.000 0.262 0.000 0.834 104 D CB 0.081 41.195 40.800 0.524 0.000 0.955 104 D HN 0.370 nan 8.370 nan 0.000 0.465 105 F N -2.101 117.873 119.950 0.040 0.000 2.713 105 F HA 0.530 5.057 4.527 -0.000 0.000 0.311 105 F C -1.614 174.182 175.800 -0.006 0.000 1.141 105 F CA -1.448 56.554 58.000 0.003 0.000 0.939 105 F CB 0.997 40.045 39.000 0.080 0.000 1.325 105 F HN -0.369 nan 8.300 nan 0.000 0.453 106 I N 3.020 123.719 120.570 0.216 0.000 2.436 106 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 106 I C -1.266 175.084 176.117 0.387 0.000 1.010 106 I CA -0.838 60.561 61.300 0.165 0.000 1.098 106 I CB 2.009 40.037 38.000 0.046 0.000 1.266 106 I HN 0.695 nan 8.210 nan 0.000 0.434 107 L N 7.734 129.215 121.223 0.430 0.000 2.296 107 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 107 L C -0.960 176.030 176.870 0.199 0.000 1.023 107 L CA -0.553 54.508 54.840 0.367 0.000 0.812 107 L CB 1.375 43.617 42.059 0.306 0.000 1.223 107 L HN 0.313 nan 8.230 nan 0.000 0.421 108 V N 4.164 124.181 119.914 0.171 0.000 2.394 108 V HA 0.213 4.333 4.120 -0.000 0.000 0.282 108 V C 1.163 177.328 176.094 0.118 0.000 1.031 108 V CA 0.144 62.517 62.300 0.122 0.000 0.881 108 V CB 1.283 33.166 31.823 0.101 0.000 0.982 108 V HN 0.957 nan 8.190 nan 0.000 0.451 109 T N 0.623 115.246 114.554 0.115 0.000 2.937 109 T HA 0.032 4.382 4.350 -0.000 0.000 0.260 109 T C 0.593 175.391 174.700 0.163 0.000 1.051 109 T CA 1.240 63.412 62.100 0.120 0.000 1.141 109 T CB -0.065 68.879 68.868 0.127 0.000 0.879 109 T HN 0.888 nan 8.240 nan 0.000 0.459 110 H N -0.876 118.130 119.070 -0.107 0.000 2.887 110 H HA 0.305 4.861 4.556 -0.000 0.000 0.290 110 H C 0.160 175.389 175.328 -0.165 0.000 1.429 110 H CA 0.033 55.977 56.048 -0.174 0.000 1.137 110 H CB 0.651 30.221 29.762 -0.320 0.000 1.824 110 H HN 0.081 nan 8.280 nan 0.000 0.520 111 T N -2.867 111.520 114.554 -0.278 0.000 3.129 111 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 111 T C 0.280 174.846 174.700 -0.224 0.000 1.117 111 T CA 0.008 61.928 62.100 -0.300 0.000 1.034 111 T CB -0.917 67.602 68.868 -0.582 0.000 0.968 111 T HN 0.557 nan 8.240 nan 0.000 0.526 112 H N 1.916 120.830 119.070 -0.260 0.000 2.815 112 H HA 0.216 4.772 4.556 -0.000 0.000 0.350 112 H C 1.814 177.096 175.328 -0.076 0.000 1.080 112 H CA -0.109 55.867 56.048 -0.120 0.000 1.433 112 H CB 1.027 30.760 29.762 -0.048 0.000 1.432 112 H HN 0.316 nan 8.280 nan 0.000 0.592 113 S N 1.384 117.145 115.700 0.101 0.000 2.400 113 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 113 S C 1.420 176.017 174.600 -0.005 0.000 1.025 113 S CA 1.411 59.639 58.200 0.047 0.000 0.993 113 S CB -0.084 63.140 63.200 0.041 0.000 0.808 113 S HN 0.868 nan 8.310 nan 0.000 0.478 114 D N 0.179 120.563 120.400 -0.027 0.000 2.363 114 D HA -0.103 4.537 4.640 -0.000 0.000 0.226 114 D C 1.188 177.229 176.300 -0.430 0.000 1.020 114 D CA 0.638 54.531 54.000 -0.177 0.000 0.892 114 D CB -0.414 40.261 40.800 -0.208 0.000 0.900 114 D HN 0.647 nan 8.370 nan 0.000 0.531 115 H N -0.331 118.698 119.070 -0.069 0.000 2.381 115 H HA 0.247 4.803 4.556 -0.000 0.000 0.252 115 H C 1.678 176.961 175.328 -0.076 0.000 0.920 115 H CA -0.270 55.725 56.048 -0.087 0.000 1.100 115 H CB 0.861 30.483 29.762 -0.234 0.000 1.435 115 H HN 0.053 nan 8.280 nan 0.000 0.454 116 I N 1.933 122.516 120.570 0.020 0.000 3.728 116 I HA 0.041 4.211 4.170 -0.000 0.000 0.307 116 I C 2.222 178.342 176.117 0.006 0.000 1.276 116 I CA 0.344 61.649 61.300 0.008 0.000 1.285 116 I CB -0.062 37.935 38.000 -0.005 0.000 1.038 116 I HN 0.174 nan 8.210 nan 0.000 0.445 117 G N 1.397 110.200 108.800 0.004 0.000 2.574 117 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 117 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 117 G C 1.231 176.151 174.900 0.033 0.000 1.173 117 G CA 1.039 46.152 45.100 0.022 0.000 0.772 117 G HN 0.403 nan 8.290 nan 0.000 0.585 118 N N 0.340 119.052 118.700 0.020 0.000 2.322 118 N HA 0.084 4.824 4.740 -0.000 0.000 0.194 118 N C 2.018 177.559 175.510 0.052 0.000 1.126 118 N CA 0.090 53.176 53.050 0.060 0.000 0.845 118 N CB 0.761 39.276 38.487 0.046 0.000 0.976 118 N HN 0.207 nan 8.380 nan 0.000 0.475 119 V N 1.925 121.851 119.914 0.019 0.000 2.295 119 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 119 V C 2.265 178.375 176.094 0.026 0.000 1.049 119 V CA 2.060 64.366 62.300 0.010 0.000 1.024 119 V CB -0.435 31.384 31.823 -0.006 0.000 0.648 119 V HN 0.410 nan 8.190 nan 0.000 0.447 120 D N 0.168 120.577 120.400 0.014 0.000 2.144 120 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 120 D C 1.799 178.135 176.300 0.060 0.000 0.978 120 D CA 1.334 55.339 54.000 0.008 0.000 0.833 120 D CB -0.303 40.473 40.800 -0.040 0.000 0.961 120 D HN 0.462 nan 8.370 nan 0.000 0.470 121 E N 0.704 120.972 120.200 0.113 0.000 2.085 121 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 121 E C 2.383 179.183 176.600 0.332 0.000 0.994 121 E CA 0.647 57.163 56.400 0.193 0.000 0.801 121 E CB -0.350 29.506 29.700 0.260 0.000 0.743 121 E HN 0.329 nan 8.360 nan 0.000 0.453 122 L N -0.072 121.340 121.223 0.315 0.000 2.072 122 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 122 L C 2.249 179.243 176.870 0.207 0.000 1.079 122 L CA 0.761 55.771 54.840 0.284 0.000 0.752 122 L CB -0.348 41.741 42.059 0.050 0.000 0.906 122 L HN 0.142 nan 8.230 nan 0.000 0.436 123 L N -0.925 120.366 121.223 0.114 0.000 2.127 123 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 123 L C 2.363 179.272 176.870 0.065 0.000 1.089 123 L CA 0.962 55.845 54.840 0.072 0.000 0.757 123 L CB -0.430 41.645 42.059 0.027 0.000 0.899 123 L HN 0.195 nan 8.230 nan 0.000 0.434 124 S N -1.758 113.983 115.700 0.069 0.000 2.562 124 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 124 S C 1.681 176.293 174.600 0.020 0.000 0.975 124 S CA 0.882 59.102 58.200 0.032 0.000 0.918 124 S CB 0.176 63.386 63.200 0.016 0.000 0.772 124 S HN 0.438 nan 8.310 nan 0.000 0.531 125 T N -0.371 114.226 114.554 0.072 0.000 3.138 125 T HA 0.264 4.614 4.350 -0.000 0.000 0.245 125 T C -0.268 174.331 174.700 -0.168 0.000 0.982 125 T CA 0.201 62.297 62.100 -0.007 0.000 1.134 125 T CB -0.010 68.977 68.868 0.198 0.000 1.032 125 T HN 0.190 nan 8.240 nan 0.000 0.442 126 Y N 1.866 122.207 120.300 0.068 0.000 2.361 126 Y HA 0.423 4.973 4.550 -0.000 0.000 0.332 126 Y C -2.339 173.571 175.900 0.018 0.000 1.101 126 Y CA -2.954 55.163 58.100 0.028 0.000 1.137 126 Y CB 0.260 38.721 38.460 0.002 0.000 1.207 126 Y HN 0.019 nan 8.280 nan 0.000 0.463 127 P HA -0.090 nan 4.420 nan 0.000 0.257 127 P C -1.096 176.278 177.300 0.122 0.000 1.153 127 P CA 0.519 63.685 63.100 0.110 0.000 0.762 127 P CB 0.139 31.895 31.700 0.093 0.000 0.743 128 V N 3.869 123.830 119.914 0.080 0.000 2.577 128 V HA 0.153 4.273 4.120 -0.000 0.000 0.303 128 V C 0.545 176.665 176.094 0.043 0.000 1.042 128 V CA -0.294 62.042 62.300 0.060 0.000 0.872 128 V CB 2.073 33.921 31.823 0.041 0.000 0.998 128 V HN 0.366 nan 8.190 nan 0.000 0.423 129 D N 2.872 123.306 120.400 0.057 0.000 2.271 129 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 129 D C 0.934 177.225 176.300 -0.015 0.000 0.967 129 D CA 0.848 54.871 54.000 0.037 0.000 0.867 129 D CB 0.521 41.365 40.800 0.074 0.000 0.960 129 D HN 0.728 nan 8.370 nan 0.000 0.509 130 R N -1.632 118.849 120.500 -0.032 0.000 2.826 130 R HA 0.580 4.920 4.340 -0.000 0.000 0.269 130 R C -1.769 174.453 176.300 -0.130 0.000 1.031 130 R CA -0.798 55.226 56.100 -0.128 0.000 0.900 130 R CB 1.044 31.173 30.300 -0.286 0.000 1.318 130 R HN -0.233 nan 8.270 nan 0.000 0.447 131 V N 1.285 121.073 119.914 -0.209 0.000 2.531 131 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 131 V C -1.367 174.577 176.094 -0.251 0.000 1.034 131 V CA -0.770 61.451 62.300 -0.131 0.000 0.865 131 V CB 1.427 33.215 31.823 -0.059 0.000 0.995 131 V HN 0.556 nan 8.190 nan 0.000 0.424 132 Y N 5.072 125.368 120.300 -0.006 0.000 2.365 132 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 132 Y C 0.127 176.043 175.900 0.026 0.000 1.016 132 Y CA -0.520 57.568 58.100 -0.021 0.000 1.196 132 Y CB 1.001 39.430 38.460 -0.053 0.000 1.167 132 Y HN 0.364 nan 8.280 nan 0.000 0.509 133 L N 5.152 126.471 121.223 0.160 0.000 2.611 133 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 133 L C -0.971 176.013 176.870 0.189 0.000 0.969 133 L CA -0.584 54.349 54.840 0.155 0.000 0.894 133 L CB 1.247 43.358 42.059 0.085 0.000 1.229 133 L HN 0.695 nan 8.230 nan 0.000 0.416 134 K N 2.835 123.356 120.400 0.200 0.000 2.230 134 K HA 0.183 4.503 4.320 -0.000 0.000 0.253 134 K C -0.013 176.741 176.600 0.256 0.000 1.008 134 K CA -0.222 56.178 56.287 0.189 0.000 0.910 134 K CB 0.870 33.456 32.500 0.145 0.000 0.994 134 K HN 0.429 nan 8.250 nan 0.000 0.495 135 K N 1.393 121.912 120.400 0.198 0.000 2.326 135 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 135 K C -0.895 175.749 176.600 0.074 0.000 1.018 135 K CA 0.209 56.617 56.287 0.201 0.000 0.962 135 K CB 0.394 32.963 32.500 0.116 0.000 0.953 135 K HN 0.427 nan 8.250 nan 0.000 0.475 136 Y N 0.618 120.721 120.300 -0.327 0.000 2.492 136 Y HA 0.322 4.872 4.550 -0.000 0.000 0.346 136 Y C -1.106 174.514 175.900 -0.468 0.000 0.997 136 Y CA -0.522 57.259 58.100 -0.531 0.000 1.025 136 Y CB 1.768 39.690 38.460 -0.897 0.000 1.263 136 Y HN 0.665 nan 8.280 nan 0.000 0.454 137 S N 3.321 118.294 115.700 -1.211 0.000 2.536 137 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 137 S C -0.573 173.329 174.600 -1.164 0.000 1.134 137 S CA -0.844 56.807 58.200 -0.915 0.000 0.897 137 S CB 1.724 64.686 63.200 -0.397 0.000 1.094 137 S HN 0.726 nan 8.310 nan 0.000 0.473 138 D N 2.231 122.252 120.400 -0.631 0.000 2.182 138 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 138 D C 2.167 178.315 176.300 -0.252 0.000 0.986 138 D CA 2.032 55.853 54.000 -0.299 0.000 0.847 138 D CB -0.372 40.400 40.800 -0.047 0.000 0.942 138 D HN 0.737 nan 8.370 nan 0.000 0.467 139 S N 0.948 116.508 115.700 -0.233 0.000 2.442 139 S HA -0.211 4.259 4.470 -0.000 0.000 0.236 139 S C 1.812 176.316 174.600 -0.161 0.000 1.007 139 S CA 0.928 59.033 58.200 -0.158 0.000 0.965 139 S CB -0.250 62.876 63.200 -0.123 0.000 0.773 139 S HN 0.330 nan 8.310 nan 0.000 0.504 140 R N 0.505 120.867 120.500 -0.230 0.000 2.275 140 R HA 0.301 4.641 4.340 -0.000 0.000 0.199 140 R C 0.203 176.419 176.300 -0.140 0.000 0.989 140 R CA 0.201 56.191 56.100 -0.183 0.000 1.016 140 R CB -0.336 29.839 30.300 -0.209 0.000 0.918 140 R HN 0.322 nan 8.270 nan 0.000 0.473 141 I N 3.079 123.563 120.570 -0.144 0.000 2.325 141 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 141 I C 0.961 177.042 176.117 -0.060 0.000 1.019 141 I CA -0.272 60.979 61.300 -0.081 0.000 1.302 141 I CB 1.177 39.139 38.000 -0.063 0.000 1.401 141 I HN 0.292 nan 8.210 nan 0.000 0.485 142 T N 1.854 116.401 114.554 -0.011 0.000 3.118 142 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 142 T C 0.631 175.331 174.700 -0.001 0.000 1.139 142 T CA 0.282 62.388 62.100 0.009 0.000 1.085 142 T CB -0.215 68.693 68.868 0.066 0.000 0.934 142 T HN 0.476 nan 8.240 nan 0.000 0.518 143 N N 1.206 119.885 118.700 -0.036 0.000 2.483 143 N HA 0.336 5.076 4.740 -0.000 0.000 0.267 143 N C 0.141 175.561 175.510 -0.150 0.000 0.998 143 N CA -0.278 52.734 53.050 -0.064 0.000 0.918 143 N CB 2.106 40.571 38.487 -0.037 0.000 1.215 143 N HN 0.061 nan 8.380 nan 0.000 0.500 144 S N 1.667 117.290 115.700 -0.128 0.000 2.419 144 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 144 S C 1.117 175.561 174.600 -0.261 0.000 1.016 144 S CA 1.234 59.340 58.200 -0.157 0.000 0.974 144 S CB 0.055 63.194 63.200 -0.101 0.000 0.786 144 S HN 0.565 nan 8.310 nan 0.000 0.492 145 E N 0.976 121.013 120.200 -0.271 0.000 2.515 145 E HA -0.001 4.349 4.350 -0.000 0.000 0.201 145 E C 1.115 177.217 176.600 -0.831 0.000 1.071 145 E CA 0.502 56.672 56.400 -0.383 0.000 0.880 145 E CB -0.030 29.552 29.700 -0.196 0.000 0.828 145 E HN 0.343 nan 8.360 nan 0.000 0.540 146 R N 0.120 120.081 120.500 -0.897 0.000 2.662 146 R HA 0.283 4.623 4.340 -0.000 0.000 0.396 146 R C 0.732 176.451 176.300 -0.968 0.000 1.096 146 R CA -0.017 55.168 56.100 -1.525 0.000 1.081 146 R CB 0.394 30.201 30.300 -0.820 0.000 1.382 146 R HN 0.183 nan 8.270 nan 0.000 0.580 147 L N -0.702 120.108 121.223 -0.689 0.000 2.298 147 L HA 0.067 4.406 4.340 -0.000 0.000 0.209 147 L C 1.100 177.974 176.870 0.006 0.000 1.084 147 L CA 0.285 55.011 54.840 -0.191 0.000 0.816 147 L CB -0.261 41.733 42.059 -0.108 0.000 0.967 147 L HN 0.221 nan 8.230 nan 0.000 0.460 148 W N 0.498 121.771 121.300 -0.046 0.000 2.356 148 W HA -0.448 4.212 4.660 -0.000 0.000 0.310 148 W C 1.583 178.074 176.519 -0.048 0.000 1.422 148 W CA 1.991 59.270 57.345 -0.110 0.000 1.350 148 W CB -1.433 27.951 29.460 -0.127 0.000 0.896 148 W HN 0.219 nan 8.180 nan 0.000 0.514 149 D N 0.213 120.803 120.400 0.316 0.000 2.369 149 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 149 D C 1.490 177.927 176.300 0.229 0.000 1.077 149 D CA 0.396 54.530 54.000 0.224 0.000 0.842 149 D CB -0.377 40.522 40.800 0.164 0.000 0.947 149 D HN 0.109 nan 8.370 nan 0.000 0.509 150 N N 0.590 119.415 118.700 0.210 0.000 2.084 150 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 150 N C 1.885 177.378 175.510 -0.028 0.000 1.030 150 N CA 0.487 53.543 53.050 0.009 0.000 0.849 150 N CB -0.321 38.050 38.487 -0.192 0.000 1.012 150 N HN 0.265 nan 8.380 nan 0.000 0.423 151 L N -0.201 121.139 121.223 0.195 0.000 2.056 151 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 151 L C 2.232 179.312 176.870 0.351 0.000 1.078 151 L CA 1.234 56.308 54.840 0.390 0.000 0.749 151 L CB -0.402 41.994 42.059 0.561 0.000 0.901 151 L HN 0.151 nan 8.230 nan 0.000 0.433 152 Y N 0.377 120.701 120.300 0.039 0.000 2.114 152 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 152 Y C 2.273 178.064 175.900 -0.182 0.000 1.165 152 Y CA 2.092 59.914 58.100 -0.464 0.000 1.148 152 Y CB -0.466 37.737 38.460 -0.429 0.000 0.972 152 Y HN 0.183 nan 8.280 nan 0.000 0.504 153 G N -1.449 107.365 108.800 0.023 0.000 2.402 153 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.216 153 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.216 153 G C 1.475 176.370 174.900 -0.009 0.000 1.162 153 G CA 0.830 45.913 45.100 -0.027 0.000 0.777 153 G HN 0.578 nan 8.290 nan 0.000 0.539 154 Y N 1.587 121.837 120.300 -0.083 0.000 2.114 154 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 154 Y C 2.302 178.187 175.900 -0.024 0.000 1.165 154 Y CA 2.287 60.364 58.100 -0.037 0.000 1.148 154 Y CB 0.005 38.475 38.460 0.017 0.000 0.972 154 Y HN 0.187 nan 8.280 nan 0.000 0.504 155 D N -0.843 119.565 120.400 0.013 0.000 2.216 155 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 155 D C 2.049 178.260 176.300 -0.150 0.000 0.960 155 D CA 0.632 54.625 54.000 -0.011 0.000 0.861 155 D CB -0.005 40.898 40.800 0.173 0.000 0.985 155 D HN 0.183 nan 8.370 nan 0.000 0.493 156 K N 0.676 120.927 120.400 -0.249 0.000 2.113 156 K HA -0.085 4.234 4.320 -0.000 0.000 0.208 156 K C 2.084 178.583 176.600 -0.168 0.000 1.047 156 K CA 0.505 56.636 56.287 -0.259 0.000 0.928 156 K CB -0.479 31.811 32.500 -0.350 0.000 0.716 156 K HN 0.121 nan 8.250 nan 0.000 0.446 157 V N 1.762 121.578 119.914 -0.163 0.000 2.307 157 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 157 V C 2.487 178.486 176.094 -0.158 0.000 1.045 157 V CA 1.396 63.611 62.300 -0.141 0.000 1.024 157 V CB -0.458 31.279 31.823 -0.142 0.000 0.651 157 V HN 0.187 nan 8.190 nan 0.000 0.449 158 L N -0.631 120.458 121.223 -0.224 0.000 2.017 158 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 158 L C 2.692 179.496 176.870 -0.111 0.000 1.073 158 L CA 1.786 56.513 54.840 -0.189 0.000 0.745 158 L CB -0.581 41.331 42.059 -0.245 0.000 0.894 158 L HN 0.349 nan 8.230 nan 0.000 0.432 159 Q N -0.769 118.973 119.800 -0.096 0.000 2.079 159 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 159 Q C 2.188 178.154 176.000 -0.057 0.000 0.974 159 Q CA 2.130 57.896 55.803 -0.061 0.000 0.840 159 Q CB -0.080 28.628 28.738 -0.050 0.000 0.898 159 Q HN 0.449 nan 8.270 nan 0.000 0.430 160 T N 0.420 114.933 114.554 -0.069 0.000 2.821 160 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 160 T C 1.830 176.505 174.700 -0.041 0.000 1.046 160 T CA 1.061 63.131 62.100 -0.050 0.000 1.139 160 T CB -0.241 68.597 68.868 -0.050 0.000 0.871 160 T HN 0.361 nan 8.240 nan 0.000 0.454 161 A N 1.342 124.130 122.820 -0.053 0.000 1.969 161 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 161 A C 2.531 180.090 177.584 -0.041 0.000 1.169 161 A CA 1.807 53.816 52.037 -0.047 0.000 0.635 161 A CB -1.148 17.815 19.000 -0.063 0.000 0.810 161 A HN 0.444 nan 8.150 nan 0.000 0.445 162 T N 0.101 114.630 114.554 -0.043 0.000 2.708 162 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 162 T C 1.750 176.435 174.700 -0.024 0.000 1.037 162 T CA 1.732 63.812 62.100 -0.033 0.000 1.146 162 T CB -0.265 68.585 68.868 -0.031 0.000 0.865 162 T HN 0.671 nan 8.240 nan 0.000 0.435 163 E N 0.664 120.850 120.200 -0.024 0.000 2.110 163 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 163 E C 2.254 178.845 176.600 -0.016 0.000 0.988 163 E CA 1.577 57.966 56.400 -0.018 0.000 0.804 163 E CB -0.114 29.575 29.700 -0.019 0.000 0.745 163 E HN 0.611 nan 8.360 nan 0.000 0.458 164 T N -3.296 111.248 114.554 -0.017 0.000 3.086 164 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 164 T C 1.321 176.014 174.700 -0.012 0.000 1.074 164 T CA 0.181 62.274 62.100 -0.011 0.000 0.988 164 T CB 0.702 69.567 68.868 -0.006 0.000 0.988 164 T HN 0.231 nan 8.240 nan 0.000 0.530 165 G N 1.060 109.850 108.800 -0.017 0.000 2.221 165 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.265 165 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.265 165 G C -0.082 174.805 174.900 -0.021 0.000 1.041 165 G CA 0.048 45.137 45.100 -0.018 0.000 0.807 165 G HN 0.705 nan 8.290 nan 0.000 0.502 166 V N 0.729 120.627 119.914 -0.027 0.000 2.439 166 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 166 V C 1.015 177.077 176.094 -0.053 0.000 1.039 166 V CA -0.300 61.980 62.300 -0.033 0.000 0.913 166 V CB 1.726 33.532 31.823 -0.027 0.000 0.983 166 V HN 0.400 nan 8.190 nan 0.000 0.460 167 S N 3.697 119.357 115.700 -0.067 0.000 2.533 167 S HA 0.304 4.774 4.470 -0.000 0.000 0.282 167 S C -0.118 174.408 174.600 -0.124 0.000 1.304 167 S CA -0.320 57.826 58.200 -0.091 0.000 1.063 167 S CB 0.863 64.000 63.200 -0.105 0.000 0.881 167 S HN 0.499 nan 8.310 nan 0.000 0.493 168 V N 5.409 125.254 119.914 -0.115 0.000 2.378 168 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 168 V C -0.237 175.782 176.094 -0.124 0.000 1.016 168 V CA -0.757 61.467 62.300 -0.126 0.000 0.840 168 V CB 1.272 33.037 31.823 -0.096 0.000 0.994 168 V HN 0.690 nan 8.190 nan 0.000 0.431 169 I N 5.209 125.668 120.570 -0.185 0.000 2.308 169 I HA 0.285 4.454 4.170 -0.000 0.000 0.293 169 I C 1.054 177.166 176.117 -0.009 0.000 1.078 169 I CA 0.458 61.682 61.300 -0.127 0.000 1.292 169 I CB 0.695 38.557 38.000 -0.230 0.000 1.423 169 I HN 0.762 nan 8.210 nan 0.000 0.493 170 Q N 3.394 123.210 119.800 0.026 0.000 2.396 170 Q HA 0.154 4.494 4.340 -0.000 0.000 0.220 170 Q C -0.025 176.035 176.000 0.100 0.000 0.900 170 Q CA 0.373 56.225 55.803 0.083 0.000 0.925 170 Q CB 0.670 29.460 28.738 0.086 0.000 1.065 170 Q HN 0.566 nan 8.270 nan 0.000 0.535 171 N N 1.640 120.386 118.700 0.077 0.000 2.801 171 N HA 0.294 5.034 4.740 -0.000 0.000 0.235 171 N C -0.938 174.634 175.510 0.103 0.000 1.069 171 N CA 0.062 53.165 53.050 0.088 0.000 0.946 171 N CB 0.809 39.333 38.487 0.062 0.000 1.212 171 N HN 0.149 nan 8.380 nan 0.000 0.509 172 I N 1.770 122.438 120.570 0.164 0.000 2.322 172 I HA 0.034 4.204 4.170 -0.000 0.000 0.292 172 I C 1.411 177.649 176.117 0.201 0.000 1.060 172 I CA -0.340 61.061 61.300 0.169 0.000 1.309 172 I CB 0.358 38.488 38.000 0.217 0.000 1.415 172 I HN 0.290 nan 8.210 nan 0.000 0.492 173 T N 1.442 116.053 114.554 0.096 0.000 2.732 173 T HA 0.033 4.383 4.350 -0.000 0.000 0.287 173 T C 0.878 175.611 174.700 0.054 0.000 0.993 173 T CA -0.382 61.785 62.100 0.112 0.000 0.966 173 T CB 0.965 69.868 68.868 0.058 0.000 1.047 173 T HN 0.647 nan 8.240 nan 0.000 0.527 174 Q N 0.052 119.915 119.800 0.105 0.000 2.291 174 Q HA 0.179 4.518 4.340 -0.000 0.000 0.206 174 Q C 0.979 176.960 176.000 -0.032 0.000 0.976 174 Q CA 1.106 56.951 55.803 0.070 0.000 0.875 174 Q CB -0.610 28.200 28.738 0.121 0.000 0.927 174 Q HN 1.044 nan 8.270 nan 0.000 0.450 175 G N -1.054 107.737 108.800 -0.016 0.000 2.260 175 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.250 175 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.250 175 G C -0.593 174.303 174.900 -0.007 0.000 1.340 175 G CA -0.186 44.906 45.100 -0.014 0.000 1.056 175 G HN 0.229 nan 8.290 nan 0.000 0.471 176 D N -0.619 119.774 120.400 -0.012 0.000 4.198 176 D HA -0.360 4.279 4.640 -0.000 0.000 0.350 176 D C 2.133 178.411 176.300 -0.037 0.000 1.343 176 D CA 4.187 58.169 54.000 -0.029 0.000 1.540 176 D CB -1.339 39.447 40.800 -0.024 0.000 0.823 176 D HN 1.572 nan 8.370 nan 0.000 0.790 177 A N -0.221 122.481 122.820 -0.198 0.000 2.275 177 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 177 A C 0.650 178.150 177.584 -0.139 0.000 1.201 177 A CA 0.406 52.231 52.037 -0.353 0.000 0.843 177 A CB -0.112 18.231 19.000 -1.096 0.000 0.873 177 A HN 0.522 nan 8.150 nan 0.000 0.492 178 H N -0.812 118.186 119.070 -0.120 0.000 2.481 178 H HA 0.556 5.112 4.556 -0.000 0.000 0.333 178 H C -1.035 174.335 175.328 0.069 0.000 1.066 178 H CA -0.853 55.145 56.048 -0.084 0.000 1.209 178 H CB 0.804 30.506 29.762 -0.100 0.000 1.445 178 H HN 0.328 nan 8.280 nan 0.000 0.488 179 F N 1.723 121.638 119.950 -0.057 0.000 2.926 179 F HA 0.396 4.923 4.527 -0.000 0.000 0.321 179 F C -2.317 173.452 175.800 -0.051 0.000 1.168 179 F CA -1.100 56.821 58.000 -0.132 0.000 0.890 179 F CB 1.298 40.245 39.000 -0.090 0.000 1.357 179 F HN 0.287 nan 8.300 nan 0.000 0.468 180 Q N 1.547 121.443 119.800 0.161 0.000 2.337 180 Q HA 0.490 4.830 4.340 -0.000 0.000 0.270 180 Q C -2.093 174.055 176.000 0.246 0.000 1.043 180 Q CA -0.449 55.381 55.803 0.045 0.000 0.794 180 Q CB 2.743 31.479 28.738 -0.003 0.000 1.281 180 Q HN 0.751 nan 8.270 nan 0.000 0.446 181 F N 1.811 121.773 119.950 0.021 0.000 2.716 181 F HA 0.510 5.037 4.527 -0.000 0.000 0.354 181 F C 0.648 176.402 175.800 -0.078 0.000 1.168 181 F CA 0.319 58.370 58.000 0.084 0.000 1.045 181 F CB 0.518 39.706 39.000 0.312 0.000 1.311 181 F HN 0.729 nan 8.300 nan 0.000 0.477 182 G N 5.363 113.688 108.800 -0.792 0.000 2.622 182 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.307 182 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.307 182 G C 0.573 175.281 174.900 -0.321 0.000 1.226 182 G CA 0.665 45.339 45.100 -0.710 0.000 0.997 182 G HN 0.554 nan 8.290 nan 0.000 0.551 183 D N 1.218 121.481 120.400 -0.229 0.000 2.355 183 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 183 D C 1.455 177.717 176.300 -0.063 0.000 1.004 183 D CA 0.557 54.489 54.000 -0.114 0.000 0.880 183 D CB 0.005 40.757 40.800 -0.081 0.000 0.911 183 D HN 0.397 nan 8.370 nan 0.000 0.528 184 M N 0.958 120.534 119.600 -0.040 0.000 2.216 184 M HA 0.083 4.563 4.480 -0.000 0.000 0.356 184 M C 0.232 176.543 176.300 0.019 0.000 1.205 184 M CA -0.173 55.154 55.300 0.044 0.000 1.122 184 M CB 1.517 34.225 32.600 0.181 0.000 1.571 184 M HN -0.231 nan 8.290 nan 0.000 0.464 185 D N 4.591 124.992 120.400 0.002 0.000 2.274 185 D HA 0.403 5.043 4.640 -0.000 0.000 0.239 185 D C -1.323 174.924 176.300 -0.089 0.000 1.104 185 D CA -0.195 53.794 54.000 -0.019 0.000 0.840 185 D CB 0.886 41.717 40.800 0.052 0.000 1.100 185 D HN 0.523 nan 8.370 nan 0.000 0.477 186 I N 2.817 123.222 120.570 -0.275 0.000 2.406 186 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 186 I C -0.401 175.477 176.117 -0.398 0.000 0.999 186 I CA -0.816 60.217 61.300 -0.445 0.000 1.124 186 I CB 2.041 39.496 38.000 -0.909 0.000 1.289 186 I HN 0.275 nan 8.210 nan 0.000 0.441 187 Q N 6.767 126.406 119.800 -0.268 0.000 2.330 187 Q HA 0.571 4.911 4.340 -0.000 0.000 0.269 187 Q C -1.643 174.195 176.000 -0.270 0.000 1.022 187 Q CA -0.387 55.232 55.803 -0.308 0.000 0.796 187 Q CB 1.720 30.265 28.738 -0.320 0.000 1.271 187 Q HN 0.575 nan 8.270 nan 0.000 0.450 188 L N 3.985 125.007 121.223 -0.334 0.000 2.379 188 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 188 L C -0.600 176.121 176.870 -0.247 0.000 1.084 188 L CA -0.841 53.875 54.840 -0.207 0.000 0.802 188 L CB 0.634 42.564 42.059 -0.215 0.000 1.175 188 L HN 0.675 nan 8.230 nan 0.000 0.448 189 Y N -0.258 120.108 120.300 0.111 0.000 2.576 189 Y HA 0.245 4.795 4.550 -0.000 0.000 0.346 189 Y C 0.494 176.306 175.900 -0.146 0.000 1.018 189 Y CA -1.090 57.047 58.100 0.062 0.000 1.050 189 Y CB 1.312 39.717 38.460 -0.093 0.000 1.280 189 Y HN 0.685 nan 8.280 nan 0.000 0.474 190 N N 0.721 119.304 118.700 -0.196 0.000 2.725 190 N HA -0.287 4.453 4.740 -0.000 0.000 0.251 190 N C -0.425 175.056 175.510 -0.048 0.000 1.031 190 N CA 1.272 54.193 53.050 -0.214 0.000 0.720 190 N CB -1.168 37.057 38.487 -0.436 0.000 0.930 190 N HN 0.738 nan 8.380 nan 0.000 0.543 191 Y N -2.035 118.267 120.300 0.005 0.000 2.481 191 Y HA 0.461 5.011 4.550 -0.000 0.000 0.258 191 Y C 0.603 176.527 175.900 0.041 0.000 1.103 191 Y CA -0.567 57.540 58.100 0.012 0.000 1.287 191 Y CB -0.077 38.379 38.460 -0.007 0.000 1.108 191 Y HN 0.094 nan 8.280 nan 0.000 0.529 192 E N 2.384 122.421 120.200 -0.272 0.000 2.354 192 E HA 0.070 4.420 4.350 -0.000 0.000 0.269 192 E C -0.602 175.987 176.600 -0.020 0.000 1.036 192 E CA -0.430 55.900 56.400 -0.116 0.000 0.876 192 E CB 0.406 29.986 29.700 -0.200 0.000 1.009 192 E HN 0.301 nan 8.360 nan 0.000 0.416 193 N N 3.167 121.880 118.700 0.021 0.000 2.401 193 N HA 0.047 4.787 4.740 -0.000 0.000 0.255 193 N C -0.722 174.786 175.510 -0.003 0.000 1.110 193 N CA 0.171 53.233 53.050 0.020 0.000 0.949 193 N CB 0.669 39.178 38.487 0.038 0.000 1.110 193 N HN 0.381 nan 8.380 nan 0.000 0.490 194 E N 0.882 121.073 120.200 -0.015 0.000 2.200 194 E HA 0.234 4.584 4.350 -0.000 0.000 0.283 194 E C 0.016 176.599 176.600 -0.028 0.000 1.015 194 E CA -0.400 55.986 56.400 -0.023 0.000 0.819 194 E CB 0.937 30.621 29.700 -0.027 0.000 1.081 194 E HN 0.496 nan 8.360 nan 0.000 0.397 195 T N -0.176 114.363 114.554 -0.024 0.000 2.908 195 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 195 T C -0.251 174.433 174.700 -0.026 0.000 1.034 195 T CA -1.251 60.833 62.100 -0.026 0.000 1.010 195 T CB 1.498 70.357 68.868 -0.016 0.000 1.068 195 T HN 0.398 nan 8.240 nan 0.000 0.481 196 D N 0.686 121.068 120.400 -0.029 0.000 2.440 196 D HA 0.372 5.012 4.640 -0.000 0.000 0.269 196 D C -0.084 176.204 176.300 -0.019 0.000 1.249 196 D CA -0.734 53.251 54.000 -0.025 0.000 1.055 196 D CB 0.092 40.875 40.800 -0.029 0.000 1.104 196 D HN 0.630 nan 8.370 nan 0.000 0.561 197 S N -1.539 114.151 115.700 -0.016 0.000 2.434 197 S HA 0.404 4.874 4.470 -0.000 0.000 0.318 197 S C 0.058 174.649 174.600 -0.014 0.000 1.062 197 S CA -0.763 57.429 58.200 -0.013 0.000 1.116 197 S CB 0.566 63.760 63.200 -0.010 0.000 0.977 197 S HN 0.422 nan 8.310 nan 0.000 0.480 198 S N 1.792 117.483 115.700 -0.015 0.000 2.540 198 S HA 0.437 4.907 4.470 -0.000 0.000 0.218 198 S C 1.163 175.754 174.600 -0.014 0.000 0.977 198 S CA -0.290 57.902 58.200 -0.013 0.000 0.918 198 S CB -0.274 62.919 63.200 -0.012 0.000 0.806 198 S HN 1.663 nan 8.310 nan 0.000 0.496 199 G N 3.293 112.082 108.800 -0.019 0.000 2.342 199 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.267 199 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.267 199 G C -0.426 174.463 174.900 -0.019 0.000 0.922 199 G CA -0.221 44.867 45.100 -0.020 0.000 1.342 199 G HN 0.349 nan 8.290 nan 0.000 0.430 200 E N -1.194 118.990 120.200 -0.026 0.000 1.008 200 E HA -0.193 4.156 4.350 -0.000 0.000 0.356 200 E C 1.134 177.705 176.600 -0.048 0.000 1.342 200 E CA 0.450 56.825 56.400 -0.041 0.000 1.337 200 E CB -0.303 29.371 29.700 -0.042 0.000 0.398 200 E HN 0.540 nan 8.360 nan 0.000 0.359 201 L N 1.899 123.085 121.223 -0.062 0.000 2.559 201 L HA -0.076 4.264 4.340 -0.000 0.000 0.282 201 L C 1.445 178.269 176.870 -0.077 0.000 1.232 201 L CA 0.906 55.704 54.840 -0.070 0.000 0.885 201 L CB -0.052 41.947 42.059 -0.100 0.000 1.131 201 L HN 0.448 nan 8.230 nan 0.000 0.498 202 K N 3.740 124.097 120.400 -0.071 0.000 2.489 202 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 202 K C -0.110 176.427 176.600 -0.105 0.000 1.000 202 K CA -0.329 55.910 56.287 -0.081 0.000 1.012 202 K CB 0.455 32.907 32.500 -0.080 0.000 0.903 202 K HN 0.311 nan 8.250 nan 0.000 0.485 203 K N 5.286 125.626 120.400 -0.100 0.000 2.412 203 K HA 0.127 4.447 4.320 -0.000 0.000 0.281 203 K C 0.341 176.847 176.600 -0.156 0.000 1.027 203 K CA 0.040 56.269 56.287 -0.096 0.000 0.989 203 K CB 0.065 32.533 32.500 -0.054 0.000 0.935 203 K HN 0.608 nan 8.250 nan 0.000 0.475 204 I N -0.737 119.767 120.570 -0.109 0.000 3.042 204 I HA 0.380 4.550 4.170 -0.000 0.000 0.310 204 I C 1.116 177.369 176.117 0.227 0.000 1.117 204 I CA -1.063 60.192 61.300 -0.074 0.000 1.003 204 I CB 1.749 39.700 38.000 -0.082 0.000 1.228 204 I HN 0.699 nan 8.210 nan 0.000 0.443 205 W N 2.696 124.199 121.300 0.339 0.000 2.584 205 W HA 0.247 4.907 4.660 -0.000 0.000 0.264 205 W C -0.675 175.906 176.519 0.104 0.000 1.264 205 W CA 0.798 58.246 57.345 0.171 0.000 1.306 205 W CB -0.539 28.997 29.460 0.126 0.000 1.110 205 W HN 0.829 nan 8.180 nan 0.000 0.606 206 D N -0.700 119.374 120.400 -0.544 0.000 2.706 206 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 206 D C -0.254 175.882 176.300 -0.274 0.000 1.233 206 D CA -0.400 53.183 54.000 -0.695 0.000 0.768 206 D CB 1.050 40.870 40.800 -1.634 0.000 1.490 206 D HN -0.289 nan 8.370 nan 0.000 0.458 207 D N 0.777 121.122 120.400 -0.092 0.000 2.350 207 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 207 D C 1.165 177.295 176.300 -0.283 0.000 0.968 207 D CA 0.734 54.667 54.000 -0.112 0.000 0.894 207 D CB 0.197 40.919 40.800 -0.130 0.000 0.909 207 D HN 0.277 nan 8.370 nan 0.000 0.520 208 N N -0.463 118.042 118.700 -0.324 0.000 2.137 208 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 208 N C 1.632 176.964 175.510 -0.297 0.000 1.017 208 N CA 0.822 53.568 53.050 -0.507 0.000 0.859 208 N CB -0.346 37.923 38.487 -0.364 0.000 1.002 208 N HN 0.047 nan 8.380 nan 0.000 0.428 209 S N 0.288 115.947 115.700 -0.069 0.000 2.447 209 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 209 S C 1.416 176.022 174.600 0.010 0.000 1.006 209 S CA 0.540 58.787 58.200 0.078 0.000 0.957 209 S CB -0.200 63.210 63.200 0.350 0.000 0.773 209 S HN 0.371 nan 8.310 nan 0.000 0.507 210 N N 1.503 120.168 118.700 -0.058 0.000 2.383 210 N HA 0.126 4.866 4.740 -0.000 0.000 0.192 210 N C -0.537 174.926 175.510 -0.077 0.000 1.141 210 N CA -0.055 52.968 53.050 -0.044 0.000 0.851 210 N CB -0.046 38.432 38.487 -0.016 0.000 0.976 210 N HN 0.068 nan 8.380 nan 0.000 0.465 211 S N 0.720 116.320 115.700 -0.166 0.000 2.546 211 S HA 0.003 4.473 4.470 -0.000 0.000 0.290 211 S C -0.131 174.418 174.600 -0.085 0.000 1.290 211 S CA -0.415 57.683 58.200 -0.170 0.000 1.069 211 S CB 0.521 63.556 63.200 -0.274 0.000 0.846 211 S HN 0.263 nan 8.310 nan 0.000 0.495 212 L N 5.496 126.701 121.223 -0.029 0.000 2.313 212 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 212 L C -0.602 176.249 176.870 -0.031 0.000 1.092 212 L CA 0.224 55.062 54.840 -0.003 0.000 0.831 212 L CB -0.134 41.953 42.059 0.045 0.000 1.159 212 L HN 0.544 nan 8.230 nan 0.000 0.442 213 I N 4.163 124.712 120.570 -0.036 0.000 2.396 213 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 213 I C 0.143 176.270 176.117 0.018 0.000 0.999 213 I CA 0.055 61.332 61.300 -0.038 0.000 1.310 213 I CB 1.206 39.217 38.000 0.017 0.000 1.404 213 I HN 0.611 nan 8.210 nan 0.000 0.496 214 S N 4.787 120.461 115.700 -0.042 0.000 2.561 214 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 214 S C -0.584 174.027 174.600 0.018 0.000 1.110 214 S CA -0.632 57.555 58.200 -0.021 0.000 1.034 214 S CB 1.898 65.067 63.200 -0.053 0.000 1.010 214 S HN 0.260 nan 8.310 nan 0.000 0.482 215 V N 3.868 123.845 119.914 0.105 0.000 2.384 215 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 215 V C -0.424 175.703 176.094 0.055 0.000 1.020 215 V CA -0.591 61.792 62.300 0.138 0.000 0.850 215 V CB 1.551 33.537 31.823 0.272 0.000 0.987 215 V HN 0.696 nan 8.190 nan 0.000 0.436 216 V N 5.290 125.243 119.914 0.065 0.000 2.398 216 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 216 V C -0.067 176.074 176.094 0.079 0.000 1.026 216 V CA -0.780 61.551 62.300 0.052 0.000 0.868 216 V CB 1.656 33.528 31.823 0.080 0.000 0.982 216 V HN 0.836 nan 8.190 nan 0.000 0.443 217 K N 3.649 124.080 120.400 0.052 0.000 2.358 217 K HA 0.823 5.143 4.320 -0.000 0.000 0.260 217 K C -1.667 174.956 176.600 0.038 0.000 0.956 217 K CA -0.446 55.871 56.287 0.051 0.000 0.834 217 K CB 2.055 34.576 32.500 0.036 0.000 1.102 217 K HN 0.507 nan 8.250 nan 0.000 0.431 218 V N 4.266 124.198 119.914 0.030 0.000 3.077 218 V HA 0.277 4.397 4.120 -0.000 0.000 0.299 218 V C -1.294 174.783 176.094 -0.027 0.000 1.276 218 V CA -0.579 61.724 62.300 0.005 0.000 0.993 218 V CB 1.997 33.829 31.823 0.015 0.000 1.076 218 V HN 1.040 nan 8.190 nan 0.000 0.434 219 N N 3.552 122.230 118.700 -0.037 0.000 2.708 219 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 219 N C 0.980 176.451 175.510 -0.066 0.000 1.097 219 N CA 2.218 55.233 53.050 -0.058 0.000 0.710 219 N CB -1.247 37.189 38.487 -0.085 0.000 1.032 219 N HN 2.035 nan 8.380 nan 0.000 0.551 220 G N -1.899 106.877 108.800 -0.040 0.000 2.155 220 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 220 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 220 G C -0.045 174.837 174.900 -0.029 0.000 0.983 220 G CA 0.950 46.031 45.100 -0.031 0.000 0.676 220 G HN 0.413 nan 8.290 nan 0.000 0.528 221 K N 0.038 120.416 120.400 -0.036 0.000 2.259 221 K HA 0.630 4.950 4.320 -0.000 0.000 0.249 221 K C -0.050 176.607 176.600 0.095 0.000 0.942 221 K CA -0.644 55.643 56.287 0.001 0.000 0.816 221 K CB 1.931 34.328 32.500 -0.172 0.000 1.155 221 K HN 0.182 nan 8.250 nan 0.000 0.428 222 K N 2.114 122.611 120.400 0.163 0.000 2.345 222 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 222 K C -0.487 176.239 176.600 0.211 0.000 0.934 222 K CA -0.639 55.742 56.287 0.156 0.000 0.801 222 K CB 1.606 34.169 32.500 0.105 0.000 1.137 222 K HN 0.472 nan 8.250 nan 0.000 0.424 223 I N 3.097 123.783 120.570 0.195 0.000 2.406 223 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 223 I C -0.895 175.335 176.117 0.188 0.000 0.999 223 I CA -1.088 60.322 61.300 0.183 0.000 1.124 223 I CB 1.191 39.303 38.000 0.187 0.000 1.289 223 I HN 0.547 nan 8.210 nan 0.000 0.441 224 Y N 7.592 127.938 120.300 0.077 0.000 2.328 224 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 224 Y C -1.369 174.607 175.900 0.127 0.000 1.008 224 Y CA -0.642 57.507 58.100 0.082 0.000 1.129 224 Y CB 0.968 39.456 38.460 0.047 0.000 1.185 224 Y HN 0.392 nan 8.280 nan 0.000 0.476 225 L N 6.720 127.598 121.223 -0.575 0.000 2.415 225 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 225 L C 0.420 176.912 176.870 -0.630 0.000 0.984 225 L CA -0.509 54.068 54.840 -0.438 0.000 0.853 225 L CB 1.888 43.872 42.059 -0.125 0.000 1.215 225 L HN 1.007 nan 8.230 nan 0.000 0.419 226 G N 0.985 109.395 108.800 -0.649 0.000 3.863 226 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 226 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 226 G C 0.748 175.569 174.900 -0.131 0.000 1.018 226 G CA 0.254 45.132 45.100 -0.369 0.000 0.824 226 G HN 0.871 nan 8.290 nan 0.000 0.507 227 G N 1.246 109.999 108.800 -0.078 0.000 2.611 227 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 227 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 227 G C 0.177 175.003 174.900 -0.124 0.000 1.233 227 G CA 0.508 45.578 45.100 -0.051 0.000 0.993 227 G HN 0.248 nan 8.290 nan 0.000 0.553 228 D N 0.659 120.877 120.400 -0.303 0.000 2.738 228 D HA 0.410 5.050 4.640 -0.000 0.000 0.246 228 D C 0.697 176.814 176.300 -0.305 0.000 1.270 228 D CA -0.442 53.374 54.000 -0.307 0.000 0.833 228 D CB 0.068 40.618 40.800 -0.417 0.000 1.040 228 D HN 0.385 nan 8.370 nan 0.000 0.487 229 L N 2.184 123.280 121.223 -0.212 0.000 2.559 229 L HA 0.048 4.388 4.340 -0.000 0.000 0.282 229 L C 0.332 177.101 176.870 -0.168 0.000 1.232 229 L CA 0.695 55.430 54.840 -0.175 0.000 0.885 229 L CB 0.335 42.318 42.059 -0.128 0.000 1.131 229 L HN 0.109 nan 8.230 nan 0.000 0.498 230 D N 1.482 121.813 120.400 -0.115 0.000 2.614 230 D HA 0.268 4.908 4.640 -0.000 0.000 0.264 230 D C -0.348 175.898 176.300 -0.091 0.000 1.092 230 D CA -0.637 53.312 54.000 -0.086 0.000 1.071 230 D CB 0.738 41.557 40.800 0.031 0.000 1.443 230 D HN 0.298 nan 8.370 nan 0.000 0.528 231 N N -0.932 117.700 118.700 -0.113 0.000 2.234 231 N HA 0.133 4.873 4.740 -0.000 0.000 0.227 231 N C 0.764 176.181 175.510 -0.155 0.000 1.151 231 N CA -0.032 52.947 53.050 -0.117 0.000 0.865 231 N CB 0.366 38.777 38.487 -0.126 0.000 1.066 231 N HN 0.262 nan 8.380 nan 0.000 0.515 232 V N 0.159 119.941 119.914 -0.221 0.000 2.392 232 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 232 V C 0.946 176.726 176.094 -0.523 0.000 1.059 232 V CA 1.421 63.435 62.300 -0.477 0.000 1.051 232 V CB -0.484 30.838 31.823 -0.835 0.000 0.658 232 V HN 0.523 nan 8.190 nan 0.000 0.455 233 H N -0.837 118.216 119.070 -0.028 0.000 2.486 233 H HA 0.382 4.938 4.556 -0.000 0.000 0.284 233 H C 1.688 177.008 175.328 -0.014 0.000 1.103 233 H CA 0.668 56.712 56.048 -0.006 0.000 1.089 233 H CB 0.366 30.153 29.762 0.042 0.000 1.603 233 H HN 0.465 nan 8.280 nan 0.000 0.557 234 G N 0.889 109.700 108.800 0.019 0.000 2.143 234 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.249 234 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.249 234 G C 1.461 176.365 174.900 0.007 0.000 0.981 234 G CA 0.554 45.652 45.100 -0.004 0.000 0.665 234 G HN 0.559 nan 8.290 nan 0.000 0.528 235 A N -0.162 122.690 122.820 0.054 0.000 1.972 235 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 235 A C 2.006 179.658 177.584 0.113 0.000 1.169 235 A CA 2.130 54.255 52.037 0.148 0.000 0.635 235 A CB -0.264 18.869 19.000 0.221 0.000 0.810 235 A HN 0.623 nan 8.150 nan 0.000 0.446 236 E N -0.200 119.967 120.200 -0.054 0.000 2.072 236 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 236 E C 1.356 178.030 176.600 0.123 0.000 0.982 236 E CA 0.931 57.242 56.400 -0.147 0.000 0.803 236 E CB -0.159 29.282 29.700 -0.432 0.000 0.755 236 E HN 0.509 nan 8.360 nan 0.000 0.453 237 D N 0.833 121.257 120.400 0.040 0.000 2.149 237 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 237 D C 1.800 178.102 176.300 0.003 0.000 0.990 237 D CA 1.172 55.192 54.000 0.033 0.000 0.839 237 D CB -0.095 40.701 40.800 -0.007 0.000 0.948 237 D HN 0.106 nan 8.370 nan 0.000 0.460 238 K N -0.426 119.936 120.400 -0.063 0.000 2.007 238 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 238 K C 1.946 178.417 176.600 -0.215 0.000 1.047 238 K CA 0.861 57.020 56.287 -0.214 0.000 0.937 238 K CB -0.105 32.141 32.500 -0.425 0.000 0.718 238 K HN 0.073 nan 8.250 nan 0.000 0.438 239 Y N 0.420 120.783 120.300 0.106 0.000 2.475 239 Y HA 0.142 4.691 4.550 -0.000 0.000 0.289 239 Y C 2.228 178.174 175.900 0.076 0.000 1.121 239 Y CA 0.719 58.879 58.100 0.100 0.000 1.257 239 Y CB -0.544 37.999 38.460 0.138 0.000 1.026 239 Y HN 0.255 nan 8.280 nan 0.000 0.555 240 G N 1.496 110.471 108.800 0.292 0.000 2.514 240 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 240 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 240 G C -0.536 174.311 174.900 -0.088 0.000 1.198 240 G CA 1.048 46.152 45.100 0.007 0.000 0.780 240 G HN 0.267 nan 8.290 nan 0.000 0.565 241 P HA -0.003 nan 4.420 nan 0.000 0.218 241 P C 1.977 179.262 177.300 -0.025 0.000 1.149 241 P CA 0.713 63.792 63.100 -0.035 0.000 0.817 241 P CB -0.115 31.574 31.700 -0.019 0.000 0.785 242 L N -1.754 119.468 121.223 -0.002 0.000 2.156 242 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 242 L C 2.399 179.256 176.870 -0.022 0.000 1.095 242 L CA 1.084 55.955 54.840 0.052 0.000 0.770 242 L CB -0.584 41.575 42.059 0.168 0.000 0.914 242 L HN -0.091 nan 8.230 nan 0.000 0.439 243 I N -0.940 119.518 120.570 -0.187 0.000 2.339 243 I HA 0.019 4.188 4.170 -0.000 0.000 0.245 243 I C 1.579 177.609 176.117 -0.145 0.000 1.096 243 I CA 0.735 61.852 61.300 -0.304 0.000 1.408 243 I CB -0.521 37.246 38.000 -0.388 0.000 1.092 243 I HN 0.375 nan 8.210 nan 0.000 0.423 244 G N 1.120 109.826 108.800 -0.156 0.000 2.601 244 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 244 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 244 G C -0.095 174.722 174.900 -0.139 0.000 1.294 244 G CA -0.061 44.966 45.100 -0.121 0.000 0.912 244 G HN 0.324 nan 8.290 nan 0.000 0.574 245 K N 0.085 120.432 120.400 -0.089 0.000 2.451 245 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 245 K C 0.622 177.194 176.600 -0.048 0.000 1.020 245 K CA 0.534 56.776 56.287 -0.075 0.000 1.008 245 K CB 0.546 33.019 32.500 -0.046 0.000 0.917 245 K HN 1.746 nan 8.250 nan 0.000 0.478 246 V N 0.218 120.103 119.914 -0.049 0.000 3.158 246 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 246 V C -0.089 176.018 176.094 0.021 0.000 1.181 246 V CA -0.453 61.851 62.300 0.007 0.000 1.054 246 V CB 2.194 34.031 31.823 0.022 0.000 1.085 246 V HN 0.808 nan 8.190 nan 0.000 0.446 247 D N 0.212 120.660 120.400 0.080 0.000 2.414 247 D HA 0.204 4.844 4.640 -0.000 0.000 0.237 247 D C 0.351 176.623 176.300 -0.046 0.000 0.975 247 D CA 0.911 54.971 54.000 0.100 0.000 0.917 247 D CB 0.949 41.948 40.800 0.331 0.000 1.061 247 D HN 0.443 nan 8.370 nan 0.000 0.480 248 L N 1.656 122.806 121.223 -0.121 0.000 2.305 248 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 248 L C -0.897 175.956 176.870 -0.028 0.000 1.013 248 L CA -0.348 54.312 54.840 -0.299 0.000 0.819 248 L CB 1.893 43.537 42.059 -0.691 0.000 1.227 248 L HN -0.130 nan 8.230 nan 0.000 0.417 249 M N 6.166 125.779 119.600 0.022 0.000 2.167 249 M HA 0.308 4.788 4.480 -0.000 0.000 0.333 249 M C -0.838 175.606 176.300 0.241 0.000 1.030 249 M CA -0.646 54.788 55.300 0.223 0.000 0.963 249 M CB 1.376 34.089 32.600 0.188 0.000 1.589 249 M HN 0.569 nan 8.290 nan 0.000 0.431 250 K N 4.084 124.682 120.400 0.330 0.000 2.368 250 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 250 K C -0.944 175.895 176.600 0.398 0.000 1.035 250 K CA -0.327 56.131 56.287 0.285 0.000 0.973 250 K CB 0.583 33.274 32.500 0.318 0.000 0.957 250 K HN 0.581 nan 8.250 nan 0.000 0.474 251 F N 3.917 123.954 119.950 0.145 0.000 2.529 251 F HA 0.042 4.569 4.527 -0.000 0.000 0.365 251 F C 0.486 176.378 175.800 0.155 0.000 1.102 251 F CA -0.116 57.986 58.000 0.170 0.000 1.271 251 F CB 0.328 39.399 39.000 0.118 0.000 1.120 251 F HN 0.544 nan 8.300 nan 0.000 0.579 252 N N 4.452 123.091 118.700 -0.102 0.000 2.497 252 N HA 0.029 4.769 4.740 -0.000 0.000 0.268 252 N C 0.201 175.628 175.510 -0.138 0.000 1.171 252 N CA 0.422 53.413 53.050 -0.099 0.000 0.948 252 N CB -0.177 38.220 38.487 -0.151 0.000 1.069 252 N HN 0.793 nan 8.380 nan 0.000 0.460 253 H N 2.263 121.168 119.070 -0.273 0.000 2.770 253 H HA -0.265 4.291 4.556 -0.000 0.000 0.309 253 H C 0.065 175.218 175.328 -0.292 0.000 1.206 253 H CA 0.872 56.723 56.048 -0.329 0.000 1.147 253 H CB -0.977 28.693 29.762 -0.154 0.000 1.422 253 H HN 0.860 nan 8.280 nan 0.000 0.420 254 H N -2.009 117.073 119.070 0.021 0.000 4.988 254 H HA -0.295 4.261 4.556 -0.000 0.000 0.062 254 H C 1.406 176.806 175.328 0.121 0.000 0.573 254 H CA 2.579 58.595 56.048 -0.054 0.000 0.989 254 H CB -1.515 28.029 29.762 -0.364 0.000 0.461 254 H HN 0.924 nan 8.280 nan 0.000 0.781 255 H N -0.308 118.938 119.070 0.294 0.000 3.770 255 H HA 0.293 4.849 4.556 -0.000 0.000 0.264 255 H C -0.424 175.076 175.328 0.287 0.000 1.164 255 H CA 0.197 56.463 56.048 0.363 0.000 1.158 255 H CB 0.465 30.336 29.762 0.181 0.000 1.653 255 H HN 0.228 nan 8.280 nan 0.000 0.795 256 D N 2.791 123.267 120.400 0.126 0.000 2.351 256 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 256 D C 1.344 177.650 176.300 0.011 0.000 1.137 256 D CA 0.626 54.699 54.000 0.123 0.000 0.879 256 D CB 1.644 42.451 40.800 0.012 0.000 1.181 256 D HN 0.389 nan 8.370 nan 0.000 0.448 257 T N -0.061 114.496 114.554 0.006 0.000 3.040 257 T HA 0.127 4.477 4.350 -0.000 0.000 0.266 257 T C 1.125 175.776 174.700 -0.081 0.000 1.005 257 T CA -0.389 61.613 62.100 -0.163 0.000 0.906 257 T CB -0.089 68.537 68.868 -0.403 0.000 1.082 257 T HN 0.241 nan 8.240 nan 0.000 0.531 258 N N 2.557 121.258 118.700 0.002 0.000 2.106 258 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 258 N C 1.369 176.860 175.510 -0.032 0.000 1.029 258 N CA 1.219 54.270 53.050 0.001 0.000 0.848 258 N CB 0.044 38.566 38.487 0.058 0.000 1.007 258 N HN 0.544 nan 8.380 nan 0.000 0.423 259 K N -0.822 119.570 120.400 -0.013 0.000 2.481 259 K HA 0.288 4.608 4.320 -0.000 0.000 0.210 259 K C -0.065 176.498 176.600 -0.061 0.000 1.161 259 K CA -0.089 56.167 56.287 -0.052 0.000 1.023 259 K CB 1.371 33.848 32.500 -0.040 0.000 0.971 259 K HN -0.106 nan 8.250 nan 0.000 0.577 260 S N 0.805 116.465 115.700 -0.067 0.000 2.709 260 S HA 0.268 4.738 4.470 -0.000 0.000 0.302 260 S C -0.353 174.119 174.600 -0.213 0.000 1.127 260 S CA -0.832 57.276 58.200 -0.153 0.000 0.905 260 S CB 1.113 64.231 63.200 -0.137 0.000 1.151 260 S HN 0.263 nan 8.310 nan 0.000 0.510 261 N N 0.653 119.198 118.700 -0.258 0.000 2.721 261 N HA -0.143 4.596 4.740 -0.000 0.000 0.249 261 N C -0.320 175.261 175.510 0.118 0.000 1.072 261 N CA 0.788 53.764 53.050 -0.125 0.000 0.710 261 N CB -1.738 36.426 38.487 -0.537 0.000 0.993 261 N HN 0.566 nan 8.380 nan 0.000 0.547 262 T N 0.462 115.047 114.554 0.051 0.000 2.946 262 T HA -0.038 4.312 4.350 -0.000 0.000 0.312 262 T C 1.730 176.520 174.700 0.151 0.000 1.066 262 T CA 0.317 62.459 62.100 0.069 0.000 1.138 262 T CB 0.636 69.508 68.868 0.007 0.000 1.014 262 T HN 0.176 nan 8.240 nan 0.000 0.544 263 K N 2.448 122.866 120.400 0.029 0.000 2.147 263 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 263 K C 1.632 178.311 176.600 0.132 0.000 1.049 263 K CA 1.355 57.609 56.287 -0.055 0.000 0.936 263 K CB 0.040 32.269 32.500 -0.451 0.000 0.722 263 K HN 0.529 nan 8.250 nan 0.000 0.446 264 D N 0.320 120.779 120.400 0.099 0.000 2.144 264 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 264 D C 1.548 177.933 176.300 0.143 0.000 0.984 264 D CA 0.825 54.890 54.000 0.108 0.000 0.834 264 D CB -0.169 40.677 40.800 0.076 0.000 0.955 264 D HN 0.055 nan 8.370 nan 0.000 0.465 265 F N 1.225 121.185 119.950 0.018 0.000 2.102 265 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 265 F C 2.086 177.888 175.800 0.004 0.000 1.105 265 F CA 0.930 58.922 58.000 -0.014 0.000 1.239 265 F CB -0.079 38.901 39.000 -0.033 0.000 0.991 265 F HN -0.132 nan 8.300 nan 0.000 0.474 266 I N 0.425 121.110 120.570 0.191 0.000 2.286 266 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 266 I C 2.194 178.343 176.117 0.054 0.000 1.115 266 I CA 1.462 62.854 61.300 0.154 0.000 1.392 266 I CB -1.400 36.852 38.000 0.420 0.000 1.065 266 I HN 0.211 nan 8.210 nan 0.000 0.418 267 K N 0.345 120.814 120.400 0.115 0.000 2.103 267 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 267 K C 1.893 178.465 176.600 -0.048 0.000 1.052 267 K CA 0.785 57.102 56.287 0.050 0.000 0.945 267 K CB -0.050 32.521 32.500 0.118 0.000 0.722 267 K HN 0.297 nan 8.250 nan 0.000 0.443 268 N N 0.984 119.623 118.700 -0.101 0.000 2.142 268 N HA -0.095 4.644 4.740 -0.000 0.000 0.186 268 N C 1.730 177.101 175.510 -0.231 0.000 1.023 268 N CA 1.049 54.002 53.050 -0.163 0.000 0.852 268 N CB 0.013 38.380 38.487 -0.199 0.000 0.998 268 N HN 0.154 nan 8.380 nan 0.000 0.424 269 L N -0.020 120.998 121.223 -0.342 0.000 2.270 269 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 269 L C 0.917 177.679 176.870 -0.180 0.000 1.104 269 L CA 0.118 54.760 54.840 -0.331 0.000 0.804 269 L CB -0.384 41.371 42.059 -0.506 0.000 0.937 269 L HN -0.041 nan 8.230 nan 0.000 0.450 270 S N 0.725 116.341 115.700 -0.140 0.000 3.378 270 S HA -0.085 4.385 4.470 -0.000 0.000 0.365 270 S C -1.956 172.592 174.600 -0.086 0.000 0.951 270 S CA -0.443 57.697 58.200 -0.101 0.000 1.274 270 S CB -0.825 62.323 63.200 -0.087 0.000 0.915 270 S HN 0.239 nan 8.310 nan 0.000 0.513 271 P HA 0.245 nan 4.420 nan 0.000 0.274 271 P C 0.724 177.981 177.300 -0.071 0.000 1.231 271 P CA -0.151 62.910 63.100 -0.064 0.000 0.790 271 P CB 1.128 32.798 31.700 -0.049 0.000 0.951 272 S N 1.284 116.946 115.700 -0.064 0.000 2.501 272 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 272 S C 0.557 175.097 174.600 -0.099 0.000 0.997 272 S CA 0.145 58.306 58.200 -0.066 0.000 0.919 272 S CB -0.395 62.790 63.200 -0.025 0.000 0.778 272 S HN 0.416 nan 8.310 nan 0.000 0.523 273 L N 0.671 121.807 121.223 -0.145 0.000 2.505 273 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 273 L C -1.690 175.075 176.870 -0.175 0.000 0.954 273 L CA -0.791 53.930 54.840 -0.199 0.000 0.852 273 L CB 1.839 43.682 42.059 -0.359 0.000 1.282 273 L HN 0.173 nan 8.230 nan 0.000 0.403 274 I N 5.290 125.786 120.570 -0.122 0.000 2.377 274 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 274 I C -0.742 175.291 176.117 -0.139 0.000 0.987 274 I CA -0.945 60.316 61.300 -0.066 0.000 1.185 274 I CB 1.975 39.975 38.000 0.000 0.000 1.341 274 I HN 0.294 nan 8.210 nan 0.000 0.455 275 V N 6.439 126.252 119.914 -0.168 0.000 2.384 275 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 275 V C -0.203 175.796 176.094 -0.158 0.000 1.020 275 V CA -0.640 61.491 62.300 -0.282 0.000 0.850 275 V CB 1.511 32.898 31.823 -0.726 0.000 0.987 275 V HN 0.680 nan 8.190 nan 0.000 0.436 276 Q N 2.114 121.852 119.800 -0.104 0.000 2.278 276 Q HA 0.345 4.685 4.340 -0.000 0.000 0.257 276 Q C 0.182 176.210 176.000 0.046 0.000 0.928 276 Q CA -0.440 55.382 55.803 0.031 0.000 0.932 276 Q CB 1.646 30.386 28.738 0.004 0.000 1.221 276 Q HN 0.873 nan 8.270 nan 0.000 0.434 277 T N -0.913 113.731 114.554 0.151 0.000 4.098 277 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 277 T C -0.041 174.784 174.700 0.208 0.000 1.440 277 T CA -0.400 61.818 62.100 0.197 0.000 1.164 277 T CB -0.053 68.992 68.868 0.295 0.000 1.313 277 T HN 0.336 nan 8.240 nan 0.000 0.951 278 S N 1.122 116.897 115.700 0.125 0.000 2.565 278 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 278 S C -0.474 174.168 174.600 0.070 0.000 1.144 278 S CA -0.597 57.669 58.200 0.110 0.000 0.849 278 S CB 1.370 64.728 63.200 0.264 0.000 1.103 278 S HN 0.567 nan 8.310 nan 0.000 0.455 279 D N 1.270 121.691 120.400 0.035 0.000 2.339 279 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 279 D C 0.611 176.916 176.300 0.008 0.000 1.050 279 D CA 0.072 54.083 54.000 0.018 0.000 0.856 279 D CB 0.202 41.003 40.800 0.001 0.000 0.922 279 D HN 0.226 nan 8.370 nan 0.000 0.518 280 S N -0.139 115.568 115.700 0.011 0.000 2.578 280 S HA 0.437 4.907 4.470 -0.000 0.000 0.283 280 S C -0.124 174.514 174.600 0.062 0.000 1.195 280 S CA -0.777 57.399 58.200 -0.040 0.000 1.050 280 S CB 0.512 63.483 63.200 -0.383 0.000 1.012 280 S HN 0.043 nan 8.310 nan 0.000 0.511 281 L N 4.358 125.640 121.223 0.098 0.000 2.476 281 L HA 0.379 4.719 4.340 -0.000 0.000 0.264 281 L C -1.980 174.999 176.870 0.183 0.000 1.224 281 L CA -1.271 53.636 54.840 0.111 0.000 0.821 281 L CB -0.597 41.528 42.059 0.109 0.000 1.101 281 L HN 0.519 nan 8.230 nan 0.000 0.488 282 P HA -0.110 nan 4.420 nan 0.000 0.264 282 P C -1.194 176.257 177.300 0.251 0.000 1.179 282 P CA 0.416 63.649 63.100 0.221 0.000 0.763 282 P CB 0.198 31.975 31.700 0.128 0.000 0.806 283 W N 5.138 126.461 121.300 0.038 0.000 3.042 283 W HA 0.334 4.994 4.660 -0.000 0.000 0.337 283 W C -0.282 176.237 176.519 0.001 0.000 1.086 283 W CA -0.575 56.765 57.345 -0.009 0.000 1.236 283 W CB 2.129 31.534 29.460 -0.092 0.000 1.381 283 W HN 0.384 nan 8.180 nan 0.000 0.472 284 K N 2.685 122.963 120.400 -0.204 0.000 2.831 284 K HA 0.143 4.463 4.320 -0.000 0.000 0.251 284 K C 0.036 176.519 176.600 -0.195 0.000 1.221 284 K CA 0.117 56.339 56.287 -0.110 0.000 0.976 284 K CB -0.069 32.359 32.500 -0.119 0.000 1.745 284 K HN 0.155 nan 8.250 nan 0.000 0.414 285 N N 0.755 119.262 118.700 -0.323 0.000 2.976 285 N HA 0.287 5.027 4.740 -0.000 0.000 0.255 285 N C -0.962 174.214 175.510 -0.558 0.000 1.312 285 N CA 0.658 53.535 53.050 -0.289 0.000 0.897 285 N CB 0.778 39.182 38.487 -0.138 0.000 1.184 285 N HN 0.709 nan 8.380 nan 0.000 0.497 286 G N -0.097 107.967 108.800 -1.227 0.000 2.760 286 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 286 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 286 G C -0.810 173.104 174.900 -1.642 0.000 1.359 286 G CA -0.473 43.541 45.100 -1.811 0.000 0.861 286 G HN 0.406 nan 8.290 nan 0.000 0.541 287 V N 1.132 120.439 119.914 -1.011 0.000 2.584 287 V HA 0.149 4.269 4.120 -0.000 0.000 0.303 287 V C 0.974 176.896 176.094 -0.287 0.000 1.035 287 V CA 1.069 63.132 62.300 -0.395 0.000 1.172 287 V CB 1.354 33.109 31.823 -0.113 0.000 0.896 287 V HN 0.756 nan 8.190 nan 0.000 0.486 288 D N 3.819 124.130 120.400 -0.148 0.000 2.508 288 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 288 D C 1.430 177.758 176.300 0.047 0.000 1.171 288 D CA 0.499 54.465 54.000 -0.055 0.000 1.006 288 D CB 0.562 41.354 40.800 -0.013 0.000 1.073 288 D HN 0.701 nan 8.370 nan 0.000 0.513 289 S N 1.987 117.690 115.700 0.006 0.000 2.402 289 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 289 S C 1.631 176.281 174.600 0.082 0.000 1.021 289 S CA 0.363 58.587 58.200 0.040 0.000 0.974 289 S CB -0.016 63.187 63.200 0.004 0.000 0.800 289 S HN 0.453 nan 8.310 nan 0.000 0.484 290 E N 0.832 121.081 120.200 0.082 0.000 2.077 290 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 290 E C 1.774 178.485 176.600 0.185 0.000 0.989 290 E CA 1.250 57.712 56.400 0.103 0.000 0.800 290 E CB -0.426 29.312 29.700 0.062 0.000 0.746 290 E HN 0.763 nan 8.360 nan 0.000 0.452 291 Y N 0.679 121.029 120.300 0.084 0.000 2.200 291 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 291 Y C 2.393 178.433 175.900 0.233 0.000 1.137 291 Y CA 1.444 59.642 58.100 0.163 0.000 1.163 291 Y CB -0.107 38.425 38.460 0.120 0.000 0.988 291 Y HN -0.147 nan 8.280 nan 0.000 0.518 292 V N 0.862 120.985 119.914 0.348 0.000 2.282 292 V HA -0.394 3.726 4.120 -0.000 0.000 0.249 292 V C 2.117 178.288 176.094 0.127 0.000 1.057 292 V CA 2.378 64.803 62.300 0.209 0.000 1.032 292 V CB -0.986 30.919 31.823 0.136 0.000 0.645 292 V HN 0.515 nan 8.190 nan 0.000 0.447 293 N N -1.047 117.727 118.700 0.123 0.000 2.120 293 N HA -0.257 4.483 4.740 -0.000 0.000 0.188 293 N C 1.584 177.149 175.510 0.091 0.000 1.024 293 N CA 1.945 55.046 53.050 0.085 0.000 0.852 293 N CB -0.402 38.133 38.487 0.079 0.000 1.003 293 N HN 0.581 nan 8.380 nan 0.000 0.424 294 W N 1.051 122.305 121.300 -0.078 0.000 2.318 294 W HA -0.142 4.518 4.660 -0.000 0.000 0.313 294 W C 1.754 178.181 176.519 -0.154 0.000 1.221 294 W CA 1.573 58.839 57.345 -0.132 0.000 1.266 294 W CB -0.492 28.844 29.460 -0.206 0.000 1.150 294 W HN 0.122 nan 8.180 nan 0.000 0.496 295 L N 0.401 121.563 121.223 -0.101 0.000 2.017 295 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 295 L C 2.577 179.310 176.870 -0.230 0.000 1.073 295 L CA 1.866 56.554 54.840 -0.253 0.000 0.745 295 L CB -1.015 41.005 42.059 -0.065 0.000 0.894 295 L HN -0.091 nan 8.230 nan 0.000 0.432 296 K N -0.352 119.975 120.400 -0.120 0.000 2.063 296 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 296 K C 2.113 178.632 176.600 -0.135 0.000 1.048 296 K CA 1.241 57.469 56.287 -0.100 0.000 0.928 296 K CB -0.048 32.424 32.500 -0.046 0.000 0.713 296 K HN 0.103 nan 8.250 nan 0.000 0.442 297 E N 0.551 120.658 120.200 -0.155 0.000 2.160 297 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 297 E C 1.564 178.021 176.600 -0.238 0.000 0.991 297 E CA 1.211 57.512 56.400 -0.166 0.000 0.810 297 E CB -0.012 29.600 29.700 -0.147 0.000 0.742 297 E HN 0.230 nan 8.360 nan 0.000 0.466 298 R N -1.050 119.232 120.500 -0.364 0.000 2.310 298 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 298 R C 1.008 177.159 176.300 -0.249 0.000 0.933 298 R CA 0.550 56.423 56.100 -0.378 0.000 1.054 298 R CB 0.355 30.279 30.300 -0.627 0.000 0.985 298 R HN 0.191 nan 8.270 nan 0.000 0.489 299 G N 1.701 110.387 108.800 -0.191 0.000 2.147 299 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 299 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 299 G C 0.082 174.907 174.900 -0.125 0.000 1.005 299 G CA -0.193 44.828 45.100 -0.132 0.000 0.713 299 G HN 0.257 nan 8.290 nan 0.000 0.515 300 I N 1.150 121.628 120.570 -0.153 0.000 2.297 300 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 300 I C 0.795 176.854 176.117 -0.096 0.000 1.033 300 I CA -0.550 60.673 61.300 -0.128 0.000 1.253 300 I CB 1.203 39.112 38.000 -0.152 0.000 1.396 300 I HN 0.278 nan 8.210 nan 0.000 0.476 301 E N 7.469 127.621 120.200 -0.080 0.000 2.398 301 E HA 0.226 4.576 4.350 -0.000 0.000 0.263 301 E C -0.386 176.169 176.600 -0.074 0.000 1.046 301 E CA -0.366 55.995 56.400 -0.064 0.000 0.908 301 E CB 0.945 30.614 29.700 -0.052 0.000 0.963 301 E HN 0.466 nan 8.360 nan 0.000 0.431 302 R N 4.119 124.582 120.500 -0.062 0.000 2.533 302 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 302 R C -1.437 174.828 176.300 -0.059 0.000 1.039 302 R CA -0.630 55.420 56.100 -0.082 0.000 0.909 302 R CB 0.764 31.008 30.300 -0.094 0.000 1.195 302 R HN 0.621 nan 8.270 nan 0.000 0.438 303 I N 0.413 120.944 120.570 -0.064 0.000 2.769 303 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 303 I C -1.414 174.675 176.117 -0.047 0.000 1.128 303 I CA -0.840 60.444 61.300 -0.027 0.000 1.031 303 I CB 2.548 40.568 38.000 0.033 0.000 1.235 303 I HN 0.438 nan 8.210 nan 0.000 0.423 304 N N 3.864 122.551 118.700 -0.021 0.000 2.419 304 N HA 0.611 5.351 4.740 -0.000 0.000 0.264 304 N C -0.366 175.143 175.510 -0.001 0.000 1.031 304 N CA -0.426 52.618 53.050 -0.010 0.000 0.951 304 N CB 1.786 40.279 38.487 0.010 0.000 1.101 304 N HN 0.862 nan 8.380 nan 0.000 0.488 305 A N 2.133 124.949 122.820 -0.006 0.000 2.990 305 A HA 0.592 4.912 4.320 -0.000 0.000 0.282 305 A C -0.217 177.393 177.584 0.044 0.000 1.688 305 A CA -0.302 51.747 52.037 0.021 0.000 1.391 305 A CB -0.580 18.439 19.000 0.032 0.000 1.112 305 A HN 0.637 nan 8.150 nan 0.000 0.588 306 A N 0.931 123.776 122.820 0.042 0.000 2.488 306 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 306 A C -0.409 177.207 177.584 0.053 0.000 1.044 306 A CA -0.075 51.988 52.037 0.042 0.000 0.693 306 A CB 1.508 20.527 19.000 0.032 0.000 1.272 306 A HN 1.464 nan 8.150 nan 0.000 0.402 307 S N 0.208 115.942 115.700 0.056 0.000 2.608 307 S HA 0.445 4.915 4.470 -0.000 0.000 0.285 307 S C -0.563 174.069 174.600 0.053 0.000 1.108 307 S CA -0.379 57.863 58.200 0.071 0.000 0.858 307 S CB 1.156 64.426 63.200 0.116 0.000 1.077 307 S HN 0.664 nan 8.310 nan 0.000 0.450 308 K N 0.975 121.400 120.400 0.041 0.000 2.358 308 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 308 K C -0.033 176.554 176.600 -0.022 0.000 1.030 308 K CA -0.018 56.279 56.287 0.016 0.000 1.097 308 K CB 0.337 32.845 32.500 0.013 0.000 0.862 308 K HN 0.391 nan 8.250 nan 0.000 0.534 309 D N -0.786 119.596 120.400 -0.030 0.000 2.431 309 D HA 0.064 4.704 4.640 -0.000 0.000 0.227 309 D C -0.285 175.746 176.300 -0.447 0.000 1.030 309 D CA 0.757 54.630 54.000 -0.211 0.000 0.897 309 D CB 0.550 41.252 40.800 -0.163 0.000 1.058 309 D HN 0.003 nan 8.370 nan 0.000 0.500 310 Y N 0.520 120.841 120.300 0.036 0.000 2.545 310 Y HA 0.246 4.796 4.550 -0.000 0.000 0.348 310 Y C 0.868 176.785 175.900 0.029 0.000 1.002 310 Y CA -0.987 57.138 58.100 0.042 0.000 1.039 310 Y CB 1.678 40.168 38.460 0.050 0.000 1.271 310 Y HN -0.339 nan 8.280 nan 0.000 0.467 311 D N 1.119 121.624 120.400 0.174 0.000 2.269 311 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 311 D C 0.126 176.471 176.300 0.075 0.000 0.963 311 D CA 1.015 55.069 54.000 0.089 0.000 0.864 311 D CB 0.375 41.207 40.800 0.054 0.000 0.936 311 D HN 0.502 nan 8.370 nan 0.000 0.505 312 A N -0.662 122.209 122.820 0.085 0.000 2.604 312 A HA 0.483 4.803 4.320 -0.000 0.000 0.295 312 A C -0.731 176.862 177.584 0.015 0.000 1.067 312 A CA -0.615 51.457 52.037 0.058 0.000 0.683 312 A CB 1.381 20.406 19.000 0.042 0.000 1.281 312 A HN -0.122 nan 8.150 nan 0.000 0.407 313 T N 1.647 116.223 114.554 0.036 0.000 2.728 313 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 313 T C -0.379 174.248 174.700 -0.122 0.000 0.940 313 T CA -0.006 62.049 62.100 -0.075 0.000 1.013 313 T CB 0.259 69.118 68.868 -0.014 0.000 0.912 313 T HN 0.574 nan 8.240 nan 0.000 0.484 314 V N 5.255 124.956 119.914 -0.356 0.000 2.417 314 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 314 V C -0.590 175.179 176.094 -0.542 0.000 1.024 314 V CA -0.970 61.108 62.300 -0.370 0.000 0.861 314 V CB 0.913 32.485 31.823 -0.419 0.000 0.985 314 V HN 0.736 nan 8.190 nan 0.000 0.436 315 F N 1.763 121.760 119.950 0.079 0.000 2.421 315 F HA 0.473 5.000 4.527 -0.000 0.000 0.337 315 F C 0.387 176.259 175.800 0.122 0.000 1.105 315 F CA -0.777 57.308 58.000 0.141 0.000 1.049 315 F CB 1.073 40.241 39.000 0.281 0.000 1.139 315 F HN 0.390 nan 8.300 nan 0.000 0.479 316 D N 2.964 123.534 120.400 0.283 0.000 2.317 316 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 316 D C -0.439 175.961 176.300 0.166 0.000 1.174 316 D CA -0.051 54.056 54.000 0.178 0.000 0.866 316 D CB 0.638 41.506 40.800 0.114 0.000 1.127 316 D HN 0.362 nan 8.370 nan 0.000 0.467 317 I N 5.112 125.730 120.570 0.080 0.000 2.282 317 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 317 I C 0.808 176.830 176.117 -0.158 0.000 1.090 317 I CA -0.418 60.815 61.300 -0.112 0.000 1.231 317 I CB 0.279 38.263 38.000 -0.026 0.000 1.434 317 I HN 0.075 nan 8.210 nan 0.000 0.487 318 R N 4.196 124.572 120.500 -0.207 0.000 2.758 318 R HA 0.432 4.772 4.340 -0.000 0.000 0.265 318 R C 0.781 176.978 176.300 -0.173 0.000 1.016 318 R CA -0.968 55.050 56.100 -0.137 0.000 1.040 318 R CB 1.581 31.836 30.300 -0.075 0.000 1.152 318 R HN 0.355 nan 8.270 nan 0.000 0.503 319 K N 0.565 120.899 120.400 -0.109 0.000 2.160 319 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 319 K C 0.506 177.053 176.600 -0.089 0.000 1.047 319 K CA 1.435 57.667 56.287 -0.093 0.000 0.930 319 K CB 0.089 32.555 32.500 -0.058 0.000 0.720 319 K HN 0.463 nan 8.250 nan 0.000 0.450 320 D N -0.579 119.775 120.400 -0.076 0.000 2.339 320 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 320 D C 0.700 176.967 176.300 -0.055 0.000 1.050 320 D CA 0.542 54.511 54.000 -0.052 0.000 0.856 320 D CB 0.951 41.734 40.800 -0.028 0.000 0.922 320 D HN 0.317 nan 8.370 nan 0.000 0.518 321 G N -0.045 108.686 108.800 -0.115 0.000 2.359 321 G HA2 0.062 4.022 3.960 -0.000 0.000 0.314 321 G HA3 0.062 4.022 3.960 -0.000 0.000 0.314 321 G C -1.397 173.403 174.900 -0.166 0.000 1.364 321 G CA -1.188 43.847 45.100 -0.107 0.000 0.978 321 G HN -0.027 nan 8.290 nan 0.000 0.615 322 F N -0.243 119.725 119.950 0.029 0.000 2.412 322 F HA 0.561 5.088 4.527 -0.000 0.000 0.348 322 F C 0.891 176.788 175.800 0.161 0.000 1.102 322 F CA -0.353 57.695 58.000 0.081 0.000 1.196 322 F CB 1.833 40.805 39.000 -0.048 0.000 1.144 322 F HN 0.233 nan 8.300 nan 0.000 0.541 323 V N 3.156 123.300 119.914 0.383 0.000 2.487 323 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 323 V C -0.224 176.054 176.094 0.307 0.000 1.028 323 V CA -1.183 61.285 62.300 0.280 0.000 0.860 323 V CB 1.619 33.526 31.823 0.140 0.000 0.991 323 V HN 0.655 nan 8.190 nan 0.000 0.427 324 N N 5.019 123.852 118.700 0.222 0.000 2.400 324 N HA 0.140 4.880 4.740 -0.000 0.000 0.267 324 N C 0.379 175.831 175.510 -0.097 0.000 1.208 324 N CA -0.082 52.914 53.050 -0.091 0.000 0.951 324 N CB 0.637 39.080 38.487 -0.072 0.000 1.227 324 N HN 0.798 nan 8.380 nan 0.000 0.488 325 I N 0.565 121.068 120.570 -0.113 0.000 3.856 325 I HA 0.220 4.390 4.170 -0.000 0.000 0.333 325 I C 0.908 177.015 176.117 -0.017 0.000 1.525 325 I CA -0.486 60.791 61.300 -0.038 0.000 1.173 325 I CB 0.124 38.146 38.000 0.037 0.000 1.175 325 I HN 0.082 nan 8.210 nan 0.000 0.424 326 S N 1.790 117.396 115.700 -0.157 0.000 2.370 326 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 326 S C 2.046 176.461 174.600 -0.309 0.000 1.033 326 S CA 2.410 60.496 58.200 -0.190 0.000 1.011 326 S CB -0.482 62.540 63.200 -0.296 0.000 0.852 326 S HN 0.803 nan 8.310 nan 0.000 0.457 327 T N 0.141 114.431 114.554 -0.439 0.000 3.148 327 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 327 T C 1.562 176.141 174.700 -0.202 0.000 1.134 327 T CA 0.855 62.570 62.100 -0.641 0.000 1.051 327 T CB -0.277 68.365 68.868 -0.377 0.000 0.959 327 T HN 0.407 nan 8.240 nan 0.000 0.525 328 S N -0.445 115.183 115.700 -0.120 0.000 2.603 328 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 328 S C -0.005 174.430 174.600 -0.275 0.000 0.967 328 S CA -0.746 57.355 58.200 -0.165 0.000 0.920 328 S CB -0.707 62.364 63.200 -0.216 0.000 0.773 328 S HN 0.565 nan 8.310 nan 0.000 0.529 329 Y N 1.610 121.941 120.300 0.051 0.000 2.519 329 Y HA 0.488 5.037 4.550 -0.000 0.000 0.324 329 Y C 0.702 176.741 175.900 0.232 0.000 1.214 329 Y CA -1.242 56.941 58.100 0.137 0.000 1.260 329 Y CB 0.738 39.289 38.460 0.151 0.000 1.311 329 Y HN -0.096 nan 8.280 nan 0.000 0.505 330 K N 2.877 123.470 120.400 0.323 0.000 2.412 330 K HA 0.166 4.486 4.320 -0.000 0.000 0.281 330 K C -2.458 174.256 176.600 0.191 0.000 1.027 330 K CA -1.506 54.907 56.287 0.210 0.000 0.989 330 K CB 0.068 32.650 32.500 0.136 0.000 0.935 330 K HN 0.281 nan 8.250 nan 0.000 0.475 331 P HA 0.063 nan 4.420 nan 0.000 0.272 331 P C -0.067 177.149 177.300 -0.140 0.000 1.230 331 P CA -0.183 62.748 63.100 -0.282 0.000 0.788 331 P CB 0.436 31.927 31.700 -0.348 0.000 0.949 332 I N 3.486 123.947 120.570 -0.182 0.000 2.598 332 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 332 I C -1.417 174.660 176.117 -0.068 0.000 1.140 332 I CA -1.187 60.066 61.300 -0.078 0.000 1.420 332 I CB -0.002 37.958 38.000 -0.066 0.000 1.387 332 I HN 0.293 nan 8.210 nan 0.000 0.553 333 P HA 0.326 nan 4.420 nan 0.000 0.281 333 P C -0.918 176.376 177.300 -0.009 0.000 1.264 333 P CA -0.453 62.635 63.100 -0.019 0.000 0.824 333 P CB 1.637 33.334 31.700 -0.005 0.000 1.092 334 S N 0.000 115.697 115.700 -0.005 0.000 2.498 334 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 334 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 334 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517