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 1hsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.881 3.960 -0.131 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N -0.348 115.335 115.700 -0.030 0.000 2.362 2 S HA 0.273 4.664 4.470 -0.131 0.000 0.221 2 S C 0.644 175.091 174.600 -0.256 0.000 1.032 2 S CA 0.740 58.873 58.200 -0.111 0.000 0.973 2 S CB -0.211 62.992 63.200 0.006 0.000 0.849 2 S HN 0.484 nan 8.310 nan 0.000 0.465 3 H N -0.861 118.225 119.070 0.026 0.000 2.977 3 H HA 0.563 5.038 4.556 -0.134 0.000 0.350 3 H C -0.748 174.618 175.328 0.065 0.000 1.238 3 H CA -0.433 55.639 56.048 0.039 0.000 1.124 3 H CB 1.936 31.713 29.762 0.026 0.000 1.866 3 H HN 0.361 nan 8.280 nan 0.000 0.550 4 S N 0.865 116.706 115.700 0.235 0.000 2.596 4 S HA 0.629 5.021 4.470 -0.131 0.000 0.270 4 S C -1.136 173.588 174.600 0.206 0.000 1.155 4 S CA -0.921 57.393 58.200 0.191 0.000 0.827 4 S CB 2.758 66.050 63.200 0.154 0.000 1.130 4 S HN 0.588 nan 8.310 nan 0.000 0.467 5 M N 1.775 121.496 119.600 0.202 0.000 2.386 5 M HA 0.676 5.078 4.480 -0.131 0.000 0.293 5 M C -1.725 174.651 176.300 0.127 0.000 1.120 5 M CA -0.380 55.049 55.300 0.215 0.000 0.909 5 M CB 1.732 34.496 32.600 0.274 0.000 1.661 5 M HN 0.827 nan 8.290 nan 0.000 0.452 6 R N 3.015 123.517 120.500 0.004 0.000 2.626 6 R HA 0.463 4.724 4.340 -0.131 0.000 0.274 6 R C -2.186 173.789 176.300 -0.542 0.000 1.031 6 R CA -0.606 55.347 56.100 -0.243 0.000 0.898 6 R CB 1.909 32.006 30.300 -0.338 0.000 1.222 6 R HN 0.704 nan 8.270 nan 0.000 0.455 7 Y N 1.377 121.299 120.300 -0.631 0.000 2.376 7 Y HA 0.518 4.993 4.550 -0.125 0.000 0.340 7 Y C -0.328 174.983 175.900 -0.982 0.000 0.965 7 Y CA -0.559 57.127 58.100 -0.689 0.000 1.078 7 Y CB 1.534 39.549 38.460 -0.742 0.000 1.193 7 Y HN 0.371 nan 8.280 nan 0.000 0.452 8 F N 2.054 121.804 119.950 -0.332 0.000 2.508 8 F HA 0.595 5.131 4.527 0.015 0.000 0.325 8 F C -0.507 175.007 175.800 -0.476 0.000 1.090 8 F CA -0.870 56.972 58.000 -0.264 0.000 0.945 8 F CB 1.514 40.465 39.000 -0.082 0.000 1.156 8 F HN 0.477 nan 8.300 nan 0.000 0.463 9 H N -0.638 118.534 119.070 0.170 0.000 2.894 9 H HA 0.649 5.132 4.556 -0.121 0.000 0.367 9 H C -1.125 174.249 175.328 0.077 0.000 1.144 9 H CA -1.031 55.055 56.048 0.063 0.000 1.180 9 H CB 2.088 31.984 29.762 0.223 0.000 1.758 9 H HN 0.443 nan 8.280 nan 0.000 0.541 10 T N 1.954 116.544 114.554 0.060 0.000 2.937 10 T HA 0.482 4.753 4.350 -0.131 0.000 0.297 10 T C -0.635 174.150 174.700 0.143 0.000 0.991 10 T CA -0.771 61.392 62.100 0.104 0.000 0.990 10 T CB 1.182 70.075 68.868 0.042 0.000 0.991 10 T HN 0.530 nan 8.240 nan 0.000 0.440 11 S N 2.055 117.904 115.700 0.248 0.000 2.473 11 S HA 0.721 5.112 4.470 -0.131 0.000 0.307 11 S C -0.499 174.207 174.600 0.177 0.000 1.094 11 S CA -0.689 57.677 58.200 0.276 0.000 1.070 11 S CB 1.370 64.768 63.200 0.330 0.000 1.019 11 S HN 0.521 nan 8.310 nan 0.000 0.480 12 V N 3.274 123.274 119.914 0.143 0.000 2.483 12 V HA 0.438 4.480 4.120 -0.131 0.000 0.297 12 V C 0.163 176.314 176.094 0.095 0.000 1.027 12 V CA -0.945 61.415 62.300 0.099 0.000 0.855 12 V CB 1.710 33.569 31.823 0.059 0.000 0.995 12 V HN 0.980 nan 8.190 nan 0.000 0.424 13 S N 4.887 120.647 115.700 0.100 0.000 2.585 13 S HA 0.519 4.910 4.470 -0.131 0.000 0.273 13 S C 0.105 174.738 174.600 0.054 0.000 1.339 13 S CA -0.670 57.584 58.200 0.089 0.000 1.028 13 S CB 0.762 64.036 63.200 0.123 0.000 0.906 13 S HN 0.723 nan 8.310 nan 0.000 0.528 14 R N 0.931 121.459 120.500 0.047 0.000 2.738 14 R HA 0.283 4.544 4.340 -0.131 0.000 0.280 14 R C -3.015 173.301 176.300 0.027 0.000 1.456 14 R CA -1.630 54.487 56.100 0.029 0.000 1.612 14 R CB 0.562 30.878 30.300 0.028 0.000 1.286 14 R HN 0.467 nan 8.270 nan 0.000 0.660 15 P HA -0.058 nan 4.420 nan 0.000 0.261 15 P C 0.941 178.252 177.300 0.018 0.000 1.173 15 P CA 1.126 64.243 63.100 0.029 0.000 0.760 15 P CB 0.661 32.382 31.700 0.034 0.000 0.783 16 G N 2.910 111.720 108.800 0.017 0.000 2.189 16 G HA2 -0.340 3.542 3.960 -0.131 0.000 0.267 16 G HA3 -0.340 3.542 3.960 -0.131 0.000 0.267 16 G C 1.022 175.928 174.900 0.010 0.000 0.975 16 G CA 0.404 45.511 45.100 0.012 0.000 0.644 16 G HN 0.582 nan 8.290 nan 0.000 0.537 17 R N -0.839 119.669 120.500 0.013 0.000 2.470 17 R HA 0.476 4.737 4.340 -0.131 0.000 0.210 17 R C 1.114 177.423 176.300 0.014 0.000 0.873 17 R CA 0.724 56.830 56.100 0.011 0.000 1.015 17 R CB 1.128 31.433 30.300 0.009 0.000 1.348 17 R HN 0.973 nan 8.270 nan 0.000 0.650 18 G N 1.076 109.888 108.800 0.020 0.000 2.315 18 G HA2 0.023 3.904 3.960 -0.131 0.000 0.294 18 G HA3 0.023 3.904 3.960 -0.131 0.000 0.294 18 G C -1.572 173.347 174.900 0.031 0.000 1.300 18 G CA -0.943 44.171 45.100 0.023 0.000 0.843 18 G HN 0.171 nan 8.290 nan 0.000 0.527 19 E N -0.072 120.148 120.200 0.034 0.000 2.422 19 E HA 0.379 4.650 4.350 -0.131 0.000 0.260 19 E C -2.333 174.302 176.600 0.059 0.000 1.108 19 E CA -1.038 55.387 56.400 0.043 0.000 0.943 19 E CB 0.212 29.938 29.700 0.044 0.000 0.961 19 E HN 0.149 nan 8.360 nan 0.000 0.443 20 P HA 0.021 nan 4.420 nan 0.000 0.268 20 P C -0.860 176.517 177.300 0.129 0.000 1.205 20 P CA -0.071 63.088 63.100 0.098 0.000 0.771 20 P CB 0.516 32.282 31.700 0.110 0.000 0.858 21 R N 2.919 123.495 120.500 0.126 0.000 2.390 21 R HA 0.470 4.731 4.340 -0.131 0.000 0.291 21 R C -1.327 175.110 176.300 0.228 0.000 1.070 21 R CA -0.138 56.048 56.100 0.142 0.000 1.014 21 R CB -0.082 30.266 30.300 0.081 0.000 1.007 21 R HN 0.346 nan 8.270 nan 0.000 0.466 22 F N 5.922 125.939 119.950 0.111 0.000 2.493 22 F HA 0.586 5.042 4.527 -0.118 0.000 0.329 22 F C -1.331 174.583 175.800 0.190 0.000 1.126 22 F CA -0.934 57.163 58.000 0.161 0.000 0.937 22 F CB 1.056 40.174 39.000 0.197 0.000 1.146 22 F HN 0.401 nan 8.300 nan 0.000 0.442 23 I N 4.785 125.040 120.570 -0.526 0.000 2.619 23 I HA 0.436 4.527 4.170 -0.131 0.000 0.292 23 I C -0.780 175.032 176.117 -0.508 0.000 1.100 23 I CA -0.607 60.476 61.300 -0.362 0.000 1.043 23 I CB 2.553 40.466 38.000 -0.145 0.000 1.239 23 I HN 0.599 nan 8.210 nan 0.000 0.420 24 T N 5.633 120.007 114.554 -0.299 0.000 2.933 24 T HA 0.762 5.034 4.350 -0.131 0.000 0.305 24 T C -1.375 173.294 174.700 -0.052 0.000 1.092 24 T CA -0.484 61.497 62.100 -0.197 0.000 1.008 24 T CB 1.465 70.260 68.868 -0.123 0.000 1.102 24 T HN 0.497 nan 8.240 nan 0.000 0.469 25 V N 1.232 121.129 119.914 -0.028 0.000 3.007 25 V HA 1.063 5.104 4.120 -0.131 0.000 0.311 25 V C 0.011 176.085 176.094 -0.034 0.000 1.120 25 V CA -0.649 61.627 62.300 -0.040 0.000 0.980 25 V CB 1.657 33.465 31.823 -0.025 0.000 1.033 25 V HN 1.159 nan 8.190 nan 0.000 0.429 26 G N 1.022 109.631 108.800 -0.318 0.000 2.481 26 G HA2 0.741 4.622 3.960 -0.131 0.000 0.315 26 G HA3 0.741 4.622 3.960 -0.131 0.000 0.315 26 G C -2.126 172.550 174.900 -0.373 0.000 1.231 26 G CA -0.731 44.040 45.100 -0.548 0.000 0.968 26 G HN 0.704 nan 8.290 nan 0.000 0.482 27 Y N -0.282 120.067 120.300 0.082 0.000 2.512 27 Y HA 0.553 5.048 4.550 -0.093 0.000 0.348 27 Y C -0.135 176.050 175.900 0.475 0.000 0.990 27 Y CA -0.778 57.555 58.100 0.389 0.000 1.033 27 Y CB 2.906 41.563 38.460 0.327 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.461 28 V N 3.901 124.186 119.914 0.618 0.000 2.448 28 V HA 0.287 4.329 4.120 -0.131 0.000 0.295 28 V C -0.179 176.168 176.094 0.422 0.000 1.025 28 V CA -0.772 61.752 62.300 0.373 0.000 0.859 28 V CB 1.159 33.067 31.823 0.141 0.000 0.988 28 V HN 0.983 nan 8.190 nan 0.000 0.431 29 D N 3.218 123.822 120.400 0.340 0.000 3.740 29 D HA -0.246 4.315 4.640 -0.131 0.000 0.147 29 D C 0.496 177.000 176.300 0.341 0.000 0.885 29 D CA 1.985 56.160 54.000 0.292 0.000 1.051 29 D CB -0.271 40.723 40.800 0.324 0.000 0.480 29 D HN 0.745 nan 8.370 nan 0.000 0.469 30 D N 0.632 121.285 120.400 0.422 0.000 2.424 30 D HA 0.128 4.689 4.640 -0.131 0.000 0.220 30 D C -0.273 176.512 176.300 0.808 0.000 1.150 30 D CA 0.312 54.613 54.000 0.502 0.000 0.831 30 D CB 0.305 41.302 40.800 0.329 0.000 0.981 30 D HN 0.071 nan 8.370 nan 0.000 0.500 31 T N 1.562 116.569 114.554 0.755 0.000 2.749 31 T HA 0.281 4.553 4.350 -0.131 0.000 0.287 31 T C 0.140 175.070 174.700 0.384 0.000 0.970 31 T CA -0.618 61.817 62.100 0.558 0.000 0.980 31 T CB 1.810 70.974 68.868 0.493 0.000 0.924 31 T HN -0.023 nan 8.240 nan 0.000 0.456 32 L N 4.965 126.172 121.223 -0.028 0.000 2.410 32 L HA 0.368 4.629 4.340 -0.131 0.000 0.273 32 L C 0.311 177.119 176.870 -0.104 0.000 1.152 32 L CA 0.226 54.772 54.840 -0.491 0.000 0.855 32 L CB -0.112 41.645 42.059 -0.504 0.000 1.129 32 L HN 0.747 nan 8.230 nan 0.000 0.463 33 F N 4.539 124.322 119.950 -0.279 0.000 2.834 33 F HA 0.517 4.963 4.527 -0.136 0.000 0.332 33 F C -0.289 175.399 175.800 -0.186 0.000 1.056 33 F CA -0.147 57.659 58.000 -0.324 0.000 1.178 33 F CB -0.327 38.393 39.000 -0.467 0.000 1.037 33 F HN 0.173 nan 8.300 nan 0.000 0.580 34 V N 0.538 120.099 119.914 -0.588 0.000 3.049 34 V HA 0.889 4.930 4.120 -0.131 0.000 0.309 34 V C -1.101 174.873 176.094 -0.200 0.000 1.148 34 V CA -1.241 60.897 62.300 -0.270 0.000 0.990 34 V CB 1.913 33.610 31.823 -0.210 0.000 1.039 34 V HN 0.506 nan 8.190 nan 0.000 0.430 35 R N 1.854 122.331 120.500 -0.040 0.000 2.740 35 R HA 0.869 5.130 4.340 -0.131 0.000 0.273 35 R C -1.770 174.610 176.300 0.133 0.000 0.998 35 R CA -0.625 55.473 56.100 -0.003 0.000 0.900 35 R CB 1.860 32.129 30.300 -0.051 0.000 1.223 35 R HN 0.928 nan 8.270 nan 0.000 0.466 36 F N 1.497 121.440 119.950 -0.013 0.000 2.557 36 F HA 0.470 4.915 4.527 -0.137 0.000 0.316 36 F C -1.596 174.207 175.800 0.005 0.000 1.141 36 F CA -0.737 57.286 58.000 0.039 0.000 0.922 36 F CB 2.201 41.276 39.000 0.125 0.000 1.194 36 F HN 0.712 nan 8.300 nan 0.000 0.443 37 D N 3.003 123.191 120.400 -0.353 0.000 2.492 37 D HA 0.194 4.755 4.640 -0.131 0.000 0.248 37 D C 0.658 176.690 176.300 -0.446 0.000 1.101 37 D CA -0.093 53.761 54.000 -0.245 0.000 0.840 37 D CB 2.130 42.833 40.800 -0.162 0.000 1.209 37 D HN 0.536 nan 8.370 nan 0.000 0.524 38 S N 2.279 117.901 115.700 -0.130 0.000 2.469 38 S HA -0.186 4.206 4.470 -0.131 0.000 0.238 38 S C 1.198 175.765 174.600 -0.055 0.000 0.998 38 S CA 0.889 59.076 58.200 -0.021 0.000 0.957 38 S CB 0.040 63.424 63.200 0.306 0.000 0.764 38 S HN 0.499 nan 8.310 nan 0.000 0.514 39 D N 1.387 121.749 120.400 -0.064 0.000 2.339 39 D HA 0.403 4.964 4.640 -0.131 0.000 0.217 39 D C 0.615 176.868 176.300 -0.079 0.000 1.050 39 D CA 0.282 54.254 54.000 -0.048 0.000 0.856 39 D CB 0.041 40.826 40.800 -0.024 0.000 0.922 39 D HN 0.576 nan 8.370 nan 0.000 0.518 40 A N 0.293 123.030 122.820 -0.137 0.000 2.407 40 A HA 0.585 4.826 4.320 -0.131 0.000 0.248 40 A C 0.515 178.035 177.584 -0.106 0.000 1.082 40 A CA -0.125 51.830 52.037 -0.135 0.000 0.785 40 A CB 0.339 19.218 19.000 -0.201 0.000 1.020 40 A HN 0.321 nan 8.150 nan 0.000 0.489 41 A N 1.976 124.750 122.820 -0.078 0.000 2.545 41 A HA 0.452 4.693 4.320 -0.131 0.000 0.253 41 A C 1.029 178.579 177.584 -0.058 0.000 1.074 41 A CA 0.647 52.650 52.037 -0.055 0.000 0.760 41 A CB -0.953 18.020 19.000 -0.045 0.000 1.005 41 A HN 2.091 nan 8.150 nan 0.000 0.506 42 S N 2.081 117.757 115.700 -0.040 0.000 3.550 42 S HA -0.110 4.281 4.470 -0.131 0.000 0.372 42 S C -1.771 172.805 174.600 -0.041 0.000 0.966 42 S CA 0.543 58.729 58.200 -0.024 0.000 1.229 42 S CB -1.923 61.269 63.200 -0.015 0.000 0.917 42 S HN 0.958 nan 8.310 nan 0.000 0.496 43 P HA 0.007 nan 4.420 nan 0.000 0.257 43 P C 0.101 177.372 177.300 -0.048 0.000 1.144 43 P CA 0.902 63.862 63.100 -0.232 0.000 0.761 43 P CB 0.326 31.768 31.700 -0.430 0.000 0.734 44 R N 1.721 122.189 120.500 -0.052 0.000 2.771 44 R HA 0.282 4.543 4.340 -0.131 0.000 0.274 44 R C -0.125 176.341 176.300 0.276 0.000 0.987 44 R CA -0.994 55.224 56.100 0.196 0.000 0.908 44 R CB 1.996 32.361 30.300 0.108 0.000 1.213 44 R HN 0.484 nan 8.270 nan 0.000 0.468 45 E N 1.845 122.341 120.200 0.493 0.000 2.384 45 E HA -0.004 4.267 4.350 -0.131 0.000 0.266 45 E C -0.907 175.870 176.600 0.296 0.000 1.012 45 E CA 0.408 57.082 56.400 0.457 0.000 0.901 45 E CB 0.743 30.712 29.700 0.449 0.000 0.967 45 E HN 0.339 nan 8.360 nan 0.000 0.435 46 E N 4.719 125.007 120.200 0.145 0.000 2.256 46 E HA 0.354 4.625 4.350 -0.131 0.000 0.267 46 E C -2.375 174.184 176.600 -0.068 0.000 0.892 46 E CA -2.342 53.992 56.400 -0.109 0.000 0.775 46 E CB 1.875 31.502 29.700 -0.121 0.000 1.207 46 E HN 0.453 nan 8.360 nan 0.000 0.420 47 P HA 0.136 nan 4.420 nan 0.000 0.275 47 P C -0.271 176.969 177.300 -0.101 0.000 1.227 47 P CA -0.262 62.813 63.100 -0.041 0.000 0.781 47 P CB 1.024 32.654 31.700 -0.116 0.000 0.906 48 R N 0.662 121.095 120.500 -0.113 0.000 2.541 48 R HA 0.464 4.725 4.340 -0.131 0.000 0.332 48 R C 0.109 176.296 176.300 -0.188 0.000 0.951 48 R CA -0.240 55.772 56.100 -0.146 0.000 1.136 48 R CB 0.772 30.981 30.300 -0.152 0.000 1.449 48 R HN 0.564 nan 8.270 nan 0.000 0.531 49 A N 0.767 123.406 122.820 -0.301 0.000 2.454 49 A HA 0.651 4.893 4.320 -0.131 0.000 0.302 49 A C -2.196 175.091 177.584 -0.494 0.000 1.079 49 A CA -1.359 50.404 52.037 -0.456 0.000 0.731 49 A CB 1.881 20.379 19.000 -0.836 0.000 1.299 49 A HN -0.190 nan 8.150 nan 0.000 0.413 50 P HA -0.143 nan 4.420 nan 0.000 0.215 50 P C 1.359 178.595 177.300 -0.108 0.000 1.157 50 P CA 1.702 64.713 63.100 -0.148 0.000 0.868 50 P CB -0.137 31.555 31.700 -0.014 0.000 0.788 51 W N -0.860 120.455 121.300 0.024 0.000 2.721 51 W HA 0.055 4.631 4.660 -0.141 0.000 0.245 51 W C 1.040 177.579 176.519 0.033 0.000 1.276 51 W CA -0.019 57.339 57.345 0.022 0.000 1.342 51 W CB -1.191 28.269 29.460 -0.001 0.000 1.135 51 W HN -0.042 nan 8.180 nan 0.000 0.654 52 I N 1.338 121.779 120.570 -0.216 0.000 3.783 52 I HA 0.011 4.102 4.170 -0.131 0.000 0.310 52 I C 2.078 178.295 176.117 0.165 0.000 1.274 52 I CA 0.680 61.951 61.300 -0.048 0.000 1.294 52 I CB -0.171 37.680 38.000 -0.248 0.000 1.051 52 I HN -0.156 nan 8.210 nan 0.000 0.435 53 E N 0.410 120.691 120.200 0.135 0.000 2.338 53 E HA -0.248 4.023 4.350 -0.131 0.000 0.197 53 E C 1.664 178.402 176.600 0.231 0.000 1.007 53 E CA 0.986 57.510 56.400 0.208 0.000 0.849 53 E CB -0.130 29.600 29.700 0.050 0.000 0.774 53 E HN 0.703 nan 8.360 nan 0.000 0.506 54 Q N 0.941 120.844 119.800 0.171 0.000 2.436 54 Q HA -0.007 4.254 4.340 -0.131 0.000 0.209 54 Q C 0.262 176.352 176.000 0.151 0.000 0.965 54 Q CA 0.440 56.331 55.803 0.146 0.000 0.910 54 Q CB 0.065 28.872 28.738 0.115 0.000 0.980 54 Q HN 0.050 nan 8.270 nan 0.000 0.491 55 E N 1.681 121.959 120.200 0.129 0.000 2.404 55 E HA 0.186 4.458 4.350 -0.131 0.000 0.261 55 E C 0.218 176.940 176.600 0.203 0.000 1.074 55 E CA 0.504 56.891 56.400 -0.021 0.000 0.917 55 E CB 0.677 29.968 29.700 -0.682 0.000 0.965 55 E HN 0.356 nan 8.360 nan 0.000 0.433 56 G N 1.536 110.443 108.800 0.178 0.000 2.547 56 G HA2 0.234 4.116 3.960 -0.131 0.000 0.291 56 G HA3 0.234 4.116 3.960 -0.131 0.000 0.291 56 G C -1.723 173.397 174.900 0.367 0.000 1.211 56 G CA -1.071 44.185 45.100 0.259 0.000 0.950 56 G HN 0.262 nan 8.290 nan 0.000 0.504 57 P HA -0.140 nan 4.420 nan 0.000 0.217 57 P C 1.804 179.268 177.300 0.274 0.000 1.148 57 P CA 1.492 64.796 63.100 0.339 0.000 0.828 57 P CB 0.199 32.029 31.700 0.215 0.000 0.783 58 E N -0.721 119.602 120.200 0.204 0.000 2.150 58 E HA -0.233 4.038 4.350 -0.131 0.000 0.193 58 E C 2.012 178.686 176.600 0.124 0.000 0.985 58 E CA 1.240 57.730 56.400 0.149 0.000 0.814 58 E CB -1.484 28.295 29.700 0.131 0.000 0.752 58 E HN 0.337 nan 8.360 nan 0.000 0.466 59 Y N 0.558 120.846 120.300 -0.020 0.000 2.133 59 Y HA -0.165 4.304 4.550 -0.134 0.000 0.287 59 Y C 1.992 177.732 175.900 -0.267 0.000 1.134 59 Y CA 2.046 60.021 58.100 -0.209 0.000 1.133 59 Y CB -0.607 37.642 38.460 -0.352 0.000 0.987 59 Y HN -0.043 nan 8.280 nan 0.000 0.502 60 W N 0.941 122.403 121.300 0.271 0.000 2.374 60 W HA -0.172 4.406 4.660 -0.137 0.000 0.288 60 W C 2.027 178.571 176.519 0.043 0.000 1.218 60 W CA 0.956 58.389 57.345 0.146 0.000 1.245 60 W CB -0.216 29.356 29.460 0.185 0.000 1.126 60 W HN 0.119 nan 8.180 nan 0.000 0.545 61 D N -0.385 120.140 120.400 0.207 0.000 2.103 61 D HA -0.136 4.425 4.640 -0.131 0.000 0.199 61 D C 2.080 178.392 176.300 0.020 0.000 0.978 61 D CA 1.137 55.208 54.000 0.118 0.000 0.829 61 D CB -0.575 40.289 40.800 0.107 0.000 0.981 61 D HN 0.120 nan 8.370 nan 0.000 0.464 62 R N 0.839 121.310 120.500 -0.049 0.000 2.073 62 R HA -0.129 4.132 4.340 -0.131 0.000 0.234 62 R C 1.763 177.952 176.300 -0.186 0.000 1.134 62 R CA 1.114 57.142 56.100 -0.119 0.000 0.952 62 R CB 0.140 30.348 30.300 -0.153 0.000 0.850 62 R HN -0.000 nan 8.270 nan 0.000 0.433 63 E N 0.078 120.112 120.200 -0.276 0.000 2.051 63 E HA -0.137 4.134 4.350 -0.131 0.000 0.192 63 E C 1.990 178.506 176.600 -0.141 0.000 0.991 63 E CA 1.831 58.063 56.400 -0.281 0.000 0.799 63 E CB -0.651 28.799 29.700 -0.417 0.000 0.748 63 E HN 0.369 nan 8.360 nan 0.000 0.449 64 T N 2.142 116.690 114.554 -0.009 0.000 2.759 64 T HA -0.182 4.089 4.350 -0.131 0.000 0.269 64 T C 1.934 176.579 174.700 -0.091 0.000 1.042 64 T CA 1.537 63.659 62.100 0.037 0.000 1.140 64 T CB -0.164 68.822 68.868 0.198 0.000 0.864 64 T HN 0.278 nan 8.240 nan 0.000 0.455 65 Q N 0.296 120.047 119.800 -0.081 0.000 2.084 65 Q HA 0.018 4.279 4.340 -0.131 0.000 0.202 65 Q C 2.368 178.264 176.000 -0.172 0.000 0.978 65 Q CA 1.183 56.927 55.803 -0.098 0.000 0.844 65 Q CB -0.405 28.285 28.738 -0.081 0.000 0.898 65 Q HN 0.490 nan 8.270 nan 0.000 0.426 66 I N 0.334 120.783 120.570 -0.201 0.000 2.208 66 I HA -0.345 3.746 4.170 -0.131 0.000 0.245 66 I C 2.347 178.291 176.117 -0.288 0.000 1.097 66 I CA 0.830 61.992 61.300 -0.230 0.000 1.363 66 I CB -0.292 37.566 38.000 -0.235 0.000 1.051 66 I HN 0.343 nan 8.210 nan 0.000 0.413 67 C N 0.812 119.876 119.300 -0.393 0.000 2.462 67 C HA -0.139 4.242 4.460 -0.131 0.000 0.278 67 C C 2.712 177.303 174.990 -0.664 0.000 1.253 67 C CA 0.715 59.370 59.018 -0.605 0.000 1.713 67 C CB -0.949 25.997 27.740 -1.323 0.000 2.049 67 C HN 0.428 nan 8.230 nan 0.000 0.477 68 K N 1.361 121.443 120.400 -0.529 0.000 2.152 68 K HA -0.152 4.089 4.320 -0.131 0.000 0.206 68 K C 2.156 178.601 176.600 -0.259 0.000 1.048 68 K CA 1.646 57.785 56.287 -0.246 0.000 0.933 68 K CB -0.346 32.117 32.500 -0.062 0.000 0.721 68 K HN 0.526 nan 8.250 nan 0.000 0.447 69 A N 1.755 124.422 122.820 -0.255 0.000 1.930 69 A HA -0.189 4.053 4.320 -0.131 0.000 0.217 69 A C 2.085 179.497 177.584 -0.286 0.000 1.175 69 A CA 1.661 53.564 52.037 -0.223 0.000 0.627 69 A CB -0.253 18.634 19.000 -0.189 0.000 0.815 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 K N 0.066 120.233 120.400 -0.389 0.000 2.103 70 K HA 0.118 4.359 4.320 -0.131 0.000 0.204 70 K C 1.979 178.164 176.600 -0.691 0.000 1.052 70 K CA 1.359 57.376 56.287 -0.451 0.000 0.945 70 K CB -0.437 31.836 32.500 -0.379 0.000 0.722 70 K HN 0.271 nan 8.250 nan 0.000 0.443 71 A N 0.558 122.765 122.820 -1.022 0.000 1.940 71 A HA -0.240 4.001 4.320 -0.131 0.000 0.219 71 A C 2.176 179.547 177.584 -0.355 0.000 1.176 71 A CA 1.956 53.450 52.037 -0.905 0.000 0.631 71 A CB -0.743 17.920 19.000 -0.561 0.000 0.814 71 A HN 0.492 nan 8.150 nan 0.000 0.446 72 Q N -0.360 119.283 119.800 -0.261 0.000 2.049 72 Q HA -0.088 4.173 4.340 -0.131 0.000 0.198 72 Q C 2.012 177.933 176.000 -0.133 0.000 0.971 72 Q CA 2.514 58.227 55.803 -0.150 0.000 0.833 72 Q CB -0.971 27.694 28.738 -0.121 0.000 0.896 72 Q HN 0.561 nan 8.270 nan 0.000 0.434 73 T N 1.159 115.620 114.554 -0.155 0.000 2.720 73 T HA -0.137 4.134 4.350 -0.131 0.000 0.268 73 T C 1.088 175.734 174.700 -0.091 0.000 1.037 73 T CA 1.451 63.482 62.100 -0.114 0.000 1.144 73 T CB -0.420 68.374 68.868 -0.123 0.000 0.864 73 T HN 0.342 nan 8.240 nan 0.000 0.444 74 D N 0.886 121.223 120.400 -0.105 0.000 2.097 74 D HA -0.026 4.535 4.640 -0.131 0.000 0.195 74 D C 2.404 178.688 176.300 -0.027 0.000 0.989 74 D CA 0.842 54.819 54.000 -0.038 0.000 0.827 74 D CB -0.255 40.554 40.800 0.015 0.000 0.966 74 D HN 0.321 nan 8.370 nan 0.000 0.456 75 R N 0.617 121.095 120.500 -0.036 0.000 2.103 75 R HA -0.168 4.093 4.340 -0.131 0.000 0.242 75 R C 2.188 178.464 176.300 -0.040 0.000 1.142 75 R CA 1.376 57.464 56.100 -0.020 0.000 0.960 75 R CB -0.271 30.014 30.300 -0.024 0.000 0.858 75 R HN 0.398 nan 8.270 nan 0.000 0.439 76 E N 0.225 120.390 120.200 -0.060 0.000 2.072 76 E HA -0.151 4.120 4.350 -0.131 0.000 0.191 76 E C 1.560 178.097 176.600 -0.105 0.000 0.985 76 E CA 1.007 57.364 56.400 -0.073 0.000 0.801 76 E CB -0.030 29.628 29.700 -0.069 0.000 0.750 76 E HN 0.296 nan 8.360 nan 0.000 0.452 77 D N 0.819 121.154 120.400 -0.107 0.000 2.178 77 D HA -0.107 4.454 4.640 -0.131 0.000 0.201 77 D C 1.983 178.157 176.300 -0.210 0.000 0.980 77 D CA 0.680 54.581 54.000 -0.165 0.000 0.842 77 D CB -0.078 40.653 40.800 -0.115 0.000 0.948 77 D HN 0.146 nan 8.370 nan 0.000 0.472 78 L N 0.247 121.401 121.223 -0.114 0.000 2.083 78 L HA -0.119 4.143 4.340 -0.131 0.000 0.209 78 L C 2.546 179.347 176.870 -0.114 0.000 1.083 78 L CA 1.029 55.825 54.840 -0.074 0.000 0.752 78 L CB -0.113 41.964 42.059 0.030 0.000 0.899 78 L HN -0.047 nan 8.230 nan 0.000 0.433 79 R N -0.937 119.496 120.500 -0.112 0.000 2.073 79 R HA -0.093 4.169 4.340 -0.131 0.000 0.229 79 R C 2.278 178.466 176.300 -0.186 0.000 1.120 79 R CA 1.726 57.761 56.100 -0.109 0.000 0.967 79 R CB -0.532 29.719 30.300 -0.082 0.000 0.862 79 R HN 0.293 nan 8.270 nan 0.000 0.436 80 T N 1.571 115.957 114.554 -0.279 0.000 2.684 80 T HA -0.123 4.148 4.350 -0.131 0.000 0.267 80 T C 1.678 175.993 174.700 -0.641 0.000 1.036 80 T CA 1.089 62.904 62.100 -0.475 0.000 1.148 80 T CB -0.137 68.388 68.868 -0.571 0.000 0.863 80 T HN -0.001 nan 8.240 nan 0.000 0.436 81 L N 0.587 121.475 121.223 -0.560 0.000 2.141 81 L HA 0.119 4.381 4.340 -0.131 0.000 0.209 81 L C 2.282 179.058 176.870 -0.156 0.000 1.094 81 L CA 1.160 55.712 54.840 -0.481 0.000 0.763 81 L CB -0.823 40.749 42.059 -0.810 0.000 0.908 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 L N -1.007 120.129 121.223 -0.145 0.000 2.079 82 L HA -0.250 4.011 4.340 -0.131 0.000 0.210 82 L C 2.740 179.614 176.870 0.006 0.000 1.081 82 L CA 1.316 56.128 54.840 -0.047 0.000 0.752 82 L CB -0.508 41.524 42.059 -0.045 0.000 0.896 82 L HN 0.307 nan 8.230 nan 0.000 0.433 83 R N -0.700 119.775 120.500 -0.041 0.000 2.062 83 R HA -0.175 4.086 4.340 -0.131 0.000 0.229 83 R C 2.472 178.838 176.300 0.110 0.000 1.128 83 R CA 1.369 57.481 56.100 0.020 0.000 0.960 83 R CB -0.236 30.063 30.300 -0.001 0.000 0.855 83 R HN 0.170 nan 8.270 nan 0.000 0.432 84 Y N -0.504 119.728 120.300 -0.114 0.000 2.274 84 Y HA -0.175 4.296 4.550 -0.132 0.000 0.290 84 Y C 1.276 177.040 175.900 -0.226 0.000 1.145 84 Y CA 0.760 58.726 58.100 -0.223 0.000 1.203 84 Y CB -0.485 37.748 38.460 -0.379 0.000 0.984 84 Y HN 0.168 nan 8.280 nan 0.000 0.533 85 Y N -0.732 119.648 120.300 0.132 0.000 2.507 85 Y HA 0.180 4.651 4.550 -0.131 0.000 0.254 85 Y C 0.800 176.745 175.900 0.076 0.000 1.171 85 Y CA -0.452 57.715 58.100 0.111 0.000 1.238 85 Y CB -0.078 38.475 38.460 0.154 0.000 1.148 85 Y HN -0.009 nan 8.280 nan 0.000 0.525 86 N N 1.778 120.585 118.700 0.178 0.000 2.738 86 N HA -0.222 4.439 4.740 -0.131 0.000 0.249 86 N C -0.872 174.704 175.510 0.110 0.000 1.047 86 N CA 0.624 53.742 53.050 0.113 0.000 0.707 86 N CB -0.985 37.558 38.487 0.093 0.000 0.937 86 N HN 0.519 nan 8.380 nan 0.000 0.545 87 Q N -0.445 119.419 119.800 0.106 0.000 2.215 87 Q HA 0.505 4.766 4.340 -0.131 0.000 0.256 87 Q C 0.130 176.178 176.000 0.079 0.000 0.972 87 Q CA -0.673 55.188 55.803 0.096 0.000 0.889 87 Q CB 1.430 30.212 28.738 0.072 0.000 1.281 87 Q HN 0.330 nan 8.270 nan 0.000 0.456 88 S N 0.100 115.858 115.700 0.097 0.000 2.592 88 S HA 0.031 4.422 4.470 -0.131 0.000 0.271 88 S C 0.656 175.315 174.600 0.099 0.000 1.326 88 S CA -0.280 57.970 58.200 0.083 0.000 1.024 88 S CB 0.659 63.904 63.200 0.074 0.000 0.921 88 S HN 0.616 nan 8.310 nan 0.000 0.527 89 E N 2.127 122.370 120.200 0.072 0.000 2.427 89 E HA -0.028 4.243 4.350 -0.131 0.000 0.196 89 E C 1.727 178.373 176.600 0.077 0.000 1.028 89 E CA 0.727 57.170 56.400 0.072 0.000 0.864 89 E CB -0.111 29.617 29.700 0.046 0.000 0.813 89 E HN 0.732 nan 8.360 nan 0.000 0.514 90 A N 1.348 124.208 122.820 0.067 0.000 2.169 90 A HA 0.125 4.366 4.320 -0.131 0.000 0.212 90 A C 1.288 178.898 177.584 0.044 0.000 1.153 90 A CA 0.617 52.683 52.037 0.048 0.000 0.756 90 A CB -0.005 19.016 19.000 0.034 0.000 0.813 90 A HN 0.155 nan 8.150 nan 0.000 0.471 91 G N -0.531 108.316 108.800 0.078 0.000 2.400 91 G HA2 0.428 4.309 3.960 -0.131 0.000 0.301 91 G HA3 0.428 4.309 3.960 -0.131 0.000 0.301 91 G C -0.046 174.821 174.900 -0.055 0.000 1.154 91 G CA 0.241 45.343 45.100 0.004 0.000 0.852 91 G HN 0.221 nan 8.290 nan 0.000 0.511 92 S N 0.328 115.908 115.700 -0.200 0.000 2.584 92 S HA 0.501 4.892 4.470 -0.131 0.000 0.273 92 S C -0.367 173.935 174.600 -0.496 0.000 1.311 92 S CA -0.553 57.532 58.200 -0.192 0.000 1.034 92 S CB 0.340 63.461 63.200 -0.131 0.000 0.939 92 S HN 0.601 nan 8.310 nan 0.000 0.513 93 H N 0.918 119.984 119.070 -0.008 0.000 3.016 93 H HA 0.427 4.903 4.556 -0.132 0.000 0.362 93 H C -0.984 174.346 175.328 0.003 0.000 1.233 93 H CA -0.560 55.460 56.048 -0.047 0.000 1.124 93 H CB 1.915 31.706 29.762 0.048 0.000 1.850 93 H HN 0.577 nan 8.280 nan 0.000 0.549 94 T N 2.366 116.963 114.554 0.072 0.000 2.848 94 T HA 0.447 4.718 4.350 -0.131 0.000 0.285 94 T C -0.206 174.607 174.700 0.187 0.000 0.995 94 T CA -0.646 61.510 62.100 0.095 0.000 0.970 94 T CB 1.355 70.237 68.868 0.024 0.000 0.976 94 T HN 0.192 nan 8.240 nan 0.000 0.441 95 L N 3.001 124.352 121.223 0.213 0.000 2.362 95 L HA 0.547 4.809 4.340 -0.131 0.000 0.275 95 L C -0.568 176.426 176.870 0.207 0.000 0.998 95 L CA -0.654 54.322 54.840 0.227 0.000 0.820 95 L CB 1.971 44.141 42.059 0.186 0.000 1.270 95 L HN 0.579 nan 8.230 nan 0.000 0.415 96 Q N 3.656 123.581 119.800 0.207 0.000 2.372 96 Q HA 0.444 4.706 4.340 -0.131 0.000 0.273 96 Q C -1.203 174.943 176.000 0.243 0.000 1.078 96 Q CA -0.708 55.228 55.803 0.220 0.000 0.806 96 Q CB 3.212 32.062 28.738 0.187 0.000 1.332 96 Q HN 0.465 nan 8.270 nan 0.000 0.435 97 N N 2.640 121.516 118.700 0.293 0.000 2.287 97 N HA 0.444 5.105 4.740 -0.131 0.000 0.289 97 N C -1.819 173.888 175.510 0.328 0.000 1.066 97 N CA -0.382 52.840 53.050 0.286 0.000 0.841 97 N CB 1.907 40.542 38.487 0.247 0.000 1.599 97 N HN 0.538 nan 8.380 nan 0.000 0.476 98 M N 4.091 123.794 119.600 0.171 0.000 2.327 98 M HA 0.364 4.765 4.480 -0.131 0.000 0.298 98 M C -2.030 174.304 176.300 0.056 0.000 1.065 98 M CA -0.446 54.846 55.300 -0.013 0.000 0.916 98 M CB 1.003 33.572 32.600 -0.053 0.000 1.630 98 M HN 0.598 nan 8.290 nan 0.000 0.442 99 Y N 1.979 122.317 120.300 0.062 0.000 2.609 99 Y HA 0.970 5.448 4.550 -0.119 0.000 0.342 99 Y C -0.455 175.599 175.900 0.256 0.000 1.058 99 Y CA -0.448 57.769 58.100 0.195 0.000 1.055 99 Y CB 1.333 39.962 38.460 0.282 0.000 1.292 99 Y HN 0.974 nan 8.280 nan 0.000 0.476 100 G N -0.635 108.477 108.800 0.519 0.000 2.317 100 G HA2 0.466 4.347 3.960 -0.131 0.000 0.293 100 G HA3 0.466 4.347 3.960 -0.131 0.000 0.293 100 G C -1.736 173.412 174.900 0.414 0.000 1.287 100 G CA -0.452 44.902 45.100 0.423 0.000 0.850 100 G HN 1.608 nan 8.290 nan 0.000 0.515 101 c N -0.772 118.015 118.600 0.311 0.000 2.994 101 c HA 0.880 5.372 4.570 -0.131 0.000 0.305 101 c C -1.409 172.810 174.090 0.215 0.000 1.251 101 c CA -1.276 55.198 56.329 0.241 0.000 1.478 101 c CB 1.744 44.340 42.510 0.142 0.000 1.922 101 c HN 0.709 nan 8.230 nan 0.000 0.472 102 D N 1.729 122.243 120.400 0.190 0.000 2.278 102 D HA 0.585 5.147 4.640 -0.131 0.000 0.245 102 D C -0.029 176.330 176.300 0.100 0.000 1.052 102 D CA -0.044 54.049 54.000 0.155 0.000 0.834 102 D CB 2.091 42.991 40.800 0.166 0.000 1.194 102 D HN 0.893 nan 8.370 nan 0.000 0.481 103 V N -1.006 118.965 119.914 0.096 0.000 2.815 103 V HA 0.947 4.988 4.120 -0.131 0.000 0.314 103 V C 0.549 176.680 176.094 0.062 0.000 1.064 103 V CA -0.743 61.596 62.300 0.066 0.000 0.952 103 V CB 1.620 33.477 31.823 0.057 0.000 1.020 103 V HN 0.482 nan 8.190 nan 0.000 0.439 104 G N 1.722 110.545 108.800 0.038 0.000 2.557 104 G HA2 0.569 4.451 3.960 -0.131 0.000 0.292 104 G HA3 0.569 4.451 3.960 -0.131 0.000 0.292 104 G C -1.411 173.511 174.900 0.036 0.000 1.237 104 G CA -0.967 44.150 45.100 0.028 0.000 0.978 104 G HN 0.681 nan 8.290 nan 0.000 0.498 105 P HA -0.050 nan 4.420 nan 0.000 0.226 105 P C 0.734 178.045 177.300 0.017 0.000 1.153 105 P CA 1.189 64.308 63.100 0.032 0.000 0.777 105 P CB 0.125 31.837 31.700 0.020 0.000 0.794 106 D N -0.261 120.144 120.400 0.009 0.000 2.264 106 D HA -0.031 4.530 4.640 -0.131 0.000 0.208 106 D C 1.553 177.851 176.300 -0.004 0.000 0.966 106 D CA 1.146 55.146 54.000 -0.001 0.000 0.864 106 D CB -1.273 39.524 40.800 -0.004 0.000 0.933 106 D HN 0.258 nan 8.370 nan 0.000 0.499 107 G N 0.038 108.840 108.800 0.003 0.000 2.137 107 G HA2 -0.299 3.582 3.960 -0.131 0.000 0.237 107 G HA3 -0.299 3.582 3.960 -0.131 0.000 0.237 107 G C 0.070 174.964 174.900 -0.010 0.000 1.002 107 G CA -0.020 45.077 45.100 -0.005 0.000 0.702 107 G HN 0.464 nan 8.290 nan 0.000 0.515 108 R N -0.971 119.527 120.500 -0.004 0.000 2.668 108 R HA 0.623 4.884 4.340 -0.131 0.000 0.279 108 R C 0.256 176.555 176.300 -0.001 0.000 0.976 108 R CA -1.160 54.935 56.100 -0.009 0.000 0.978 108 R CB 1.361 31.654 30.300 -0.011 0.000 1.133 108 R HN 0.206 nan 8.270 nan 0.000 0.484 109 L N 2.353 123.572 121.223 -0.007 0.000 2.601 109 L HA -0.074 4.188 4.340 -0.131 0.000 0.277 109 L C 0.515 177.382 176.870 -0.005 0.000 1.219 109 L CA 0.916 55.754 54.840 -0.003 0.000 0.915 109 L CB 0.221 42.270 42.059 -0.017 0.000 1.160 109 L HN 0.681 nan 8.230 nan 0.000 0.494 110 L N 3.313 124.539 121.223 0.005 0.000 2.269 110 L HA 0.270 4.531 4.340 -0.131 0.000 0.200 110 L C 0.437 177.290 176.870 -0.027 0.000 1.069 110 L CA -0.023 54.816 54.840 -0.001 0.000 0.804 110 L CB 0.209 42.279 42.059 0.019 0.000 0.987 110 L HN 0.745 nan 8.230 nan 0.000 0.468 111 R N -0.861 119.620 120.500 -0.032 0.000 2.561 111 R HA 0.505 4.766 4.340 -0.131 0.000 0.266 111 R C -0.982 175.216 176.300 -0.169 0.000 1.091 111 R CA -0.120 55.893 56.100 -0.145 0.000 0.927 111 R CB 1.651 31.846 30.300 -0.176 0.000 1.240 111 R HN 0.012 nan 8.270 nan 0.000 0.449 112 G N 2.023 110.667 108.800 -0.260 0.000 2.473 112 G HA2 0.642 4.524 3.960 -0.131 0.000 0.321 112 G HA3 0.642 4.524 3.960 -0.131 0.000 0.321 112 G C -1.663 173.048 174.900 -0.315 0.000 1.200 112 G CA -0.342 44.688 45.100 -0.117 0.000 0.963 112 G HN 0.360 nan 8.290 nan 0.000 0.483 113 Y N -0.294 120.109 120.300 0.170 0.000 2.524 113 Y HA 0.583 5.064 4.550 -0.115 0.000 0.347 113 Y C -0.229 175.850 175.900 0.298 0.000 1.005 113 Y CA -0.896 57.315 58.100 0.185 0.000 1.025 113 Y CB 2.812 41.361 38.460 0.149 0.000 1.275 113 Y HN 0.631 nan 8.280 nan 0.000 0.460 114 H N 3.167 122.463 119.070 0.376 0.000 3.289 114 H HA 0.257 4.737 4.556 -0.126 0.000 0.330 114 H C -1.916 173.658 175.328 0.410 0.000 1.187 114 H CA -0.511 55.774 56.048 0.394 0.000 1.601 114 H CB 1.217 31.156 29.762 0.294 0.000 1.997 114 H HN 0.940 nan 8.280 nan 0.000 0.489 115 Q N 3.529 123.402 119.800 0.121 0.000 2.416 115 Q HA 0.567 4.828 4.340 -0.131 0.000 0.281 115 Q C -1.639 174.492 176.000 0.218 0.000 1.067 115 Q CA -1.098 54.864 55.803 0.265 0.000 0.809 115 Q CB 2.904 31.806 28.738 0.274 0.000 1.418 115 Q HN 0.403 nan 8.270 nan 0.000 0.411 116 D N -0.082 120.507 120.400 0.315 0.000 2.601 116 D HA 0.750 5.311 4.640 -0.131 0.000 0.230 116 D C -1.538 174.957 176.300 0.324 0.000 1.106 116 D CA -0.443 53.741 54.000 0.308 0.000 0.873 116 D CB 2.190 43.208 40.800 0.365 0.000 1.515 116 D HN 0.745 nan 8.370 nan 0.000 0.468 117 A N 1.218 124.206 122.820 0.280 0.000 2.414 117 A HA 0.590 4.832 4.320 -0.131 0.000 0.306 117 A C -1.931 175.826 177.584 0.287 0.000 1.054 117 A CA -0.600 51.607 52.037 0.284 0.000 0.724 117 A CB 1.004 20.129 19.000 0.208 0.000 1.267 117 A HN 0.523 nan 8.150 nan 0.000 0.418 118 Y N 1.551 121.932 120.300 0.135 0.000 2.328 118 Y HA 0.426 4.897 4.550 -0.132 0.000 0.337 118 Y C -0.115 175.813 175.900 0.046 0.000 0.966 118 Y CA -0.931 57.197 58.100 0.046 0.000 1.136 118 Y CB 0.953 39.408 38.460 -0.008 0.000 1.170 118 Y HN 0.891 nan 8.280 nan 0.000 0.470 119 D N 4.410 124.654 120.400 -0.260 0.000 2.751 119 D HA -0.187 4.374 4.640 -0.131 0.000 0.233 119 D C 1.126 177.365 176.300 -0.103 0.000 1.149 119 D CA 1.852 55.690 54.000 -0.270 0.000 0.682 119 D CB -1.202 39.322 40.800 -0.460 0.000 1.068 119 D HN 1.233 nan 8.370 nan 0.000 0.429 120 G N -0.804 107.988 108.800 -0.013 0.000 2.148 120 G HA2 -0.358 3.523 3.960 -0.131 0.000 0.254 120 G HA3 -0.358 3.523 3.960 -0.131 0.000 0.254 120 G C 0.219 175.146 174.900 0.046 0.000 0.981 120 G CA 0.849 45.961 45.100 0.020 0.000 0.670 120 G HN 0.524 nan 8.290 nan 0.000 0.528 121 K N 0.147 120.592 120.400 0.076 0.000 2.340 121 K HA 0.517 4.758 4.320 -0.131 0.000 0.244 121 K C -0.876 175.828 176.600 0.174 0.000 0.973 121 K CA -1.186 55.163 56.287 0.103 0.000 0.828 121 K CB 1.314 33.866 32.500 0.086 0.000 1.226 121 K HN -0.006 nan 8.250 nan 0.000 0.437 122 D N 1.164 121.663 120.400 0.166 0.000 2.488 122 D HA -0.060 4.501 4.640 -0.131 0.000 0.238 122 D C -0.198 176.259 176.300 0.262 0.000 1.138 122 D CA 0.614 54.734 54.000 0.200 0.000 0.873 122 D CB 0.385 41.277 40.800 0.153 0.000 1.183 122 D HN 0.465 nan 8.370 nan 0.000 0.458 123 Y N 2.639 123.043 120.300 0.174 0.000 2.687 123 Y HA 0.411 4.881 4.550 -0.133 0.000 0.246 123 Y C 0.079 176.057 175.900 0.129 0.000 1.061 123 Y CA 0.026 58.226 58.100 0.168 0.000 1.400 123 Y CB 0.632 39.200 38.460 0.180 0.000 1.325 123 Y HN 0.409 nan 8.280 nan 0.000 0.498 124 I N 0.825 121.534 120.570 0.232 0.000 2.752 124 I HA 0.655 4.746 4.170 -0.131 0.000 0.295 124 I C -1.876 174.496 176.117 0.426 0.000 1.219 124 I CA -0.994 60.407 61.300 0.169 0.000 1.030 124 I CB 1.994 39.934 38.000 -0.100 0.000 1.259 124 I HN 0.235 nan 8.210 nan 0.000 0.423 125 A N 6.330 129.436 122.820 0.476 0.000 2.449 125 A HA 0.659 4.900 4.320 -0.131 0.000 0.302 125 A C -1.623 176.249 177.584 0.481 0.000 1.048 125 A CA -0.556 51.777 52.037 0.494 0.000 0.708 125 A CB 1.719 20.906 19.000 0.313 0.000 1.274 125 A HN 0.634 nan 8.150 nan 0.000 0.410 126 L N 2.155 123.565 121.223 0.312 0.000 2.410 126 L HA 0.254 4.515 4.340 -0.131 0.000 0.273 126 L C 0.087 176.898 176.870 -0.097 0.000 1.144 126 L CA 0.079 54.782 54.840 -0.230 0.000 0.863 126 L CB -0.026 41.889 42.059 -0.239 0.000 1.140 126 L HN 0.718 nan 8.230 nan 0.000 0.463 127 N N 2.831 121.421 118.700 -0.183 0.000 2.381 127 N HA 0.005 4.666 4.740 -0.131 0.000 0.254 127 N C 0.873 176.306 175.510 -0.129 0.000 1.264 127 N CA -0.356 52.636 53.050 -0.096 0.000 0.942 127 N CB 0.345 38.781 38.487 -0.084 0.000 1.190 127 N HN 0.613 nan 8.380 nan 0.000 0.495 128 E N 0.906 121.042 120.200 -0.106 0.000 2.209 128 E HA -0.211 4.060 4.350 -0.131 0.000 0.196 128 E C 0.115 176.639 176.600 -0.126 0.000 0.993 128 E CA 1.107 57.422 56.400 -0.140 0.000 0.819 128 E CB -0.072 29.564 29.700 -0.106 0.000 0.745 128 E HN 0.602 nan 8.360 nan 0.000 0.477 129 D N 0.376 120.710 120.400 -0.110 0.000 2.371 129 D HA -0.159 4.402 4.640 -0.131 0.000 0.221 129 D C 1.211 177.439 176.300 -0.119 0.000 0.986 129 D CA 0.176 54.117 54.000 -0.099 0.000 0.899 129 D CB -0.679 40.072 40.800 -0.082 0.000 0.902 129 D HN 0.300 nan 8.370 nan 0.000 0.530 130 L N -0.518 120.610 121.223 -0.159 0.000 3.737 130 L HA -0.266 3.995 4.340 -0.131 0.000 0.418 130 L C 0.424 177.173 176.870 -0.203 0.000 1.216 130 L CA 0.534 55.264 54.840 -0.183 0.000 0.915 130 L CB -2.387 39.603 42.059 -0.115 0.000 1.834 130 L HN 0.094 nan 8.230 nan 0.000 0.943 131 S N -2.722 112.837 115.700 -0.236 0.000 2.918 131 S HA 0.142 4.534 4.470 -0.131 0.000 0.264 131 S C 0.519 174.985 174.600 -0.223 0.000 1.078 131 S CA 0.361 58.455 58.200 -0.178 0.000 0.918 131 S CB 0.990 64.134 63.200 -0.094 0.000 0.882 131 S HN 0.614 nan 8.310 nan 0.000 0.466 132 S N -0.064 115.472 115.700 -0.273 0.000 2.677 132 S HA 0.803 5.195 4.470 -0.131 0.000 0.304 132 S C -1.639 172.743 174.600 -0.365 0.000 1.108 132 S CA -0.833 57.253 58.200 -0.191 0.000 0.944 132 S CB 1.154 64.336 63.200 -0.030 0.000 1.127 132 S HN 0.389 nan 8.310 nan 0.000 0.511 133 W N 0.065 121.413 121.300 0.079 0.000 2.689 133 W HA 0.579 5.159 4.660 -0.134 0.000 0.340 133 W C -0.479 176.077 176.519 0.062 0.000 1.060 133 W CA -0.544 56.860 57.345 0.099 0.000 1.218 133 W CB 2.071 31.604 29.460 0.121 0.000 1.410 133 W HN 0.543 nan 8.180 nan 0.000 0.528 134 T N 2.582 117.314 114.554 0.298 0.000 2.772 134 T HA 0.620 4.891 4.350 -0.131 0.000 0.288 134 T C -0.244 174.548 174.700 0.152 0.000 0.994 134 T CA -0.423 61.784 62.100 0.179 0.000 0.951 134 T CB 0.597 69.546 68.868 0.135 0.000 0.933 134 T HN 0.473 nan 8.240 nan 0.000 0.447 135 A N 2.179 125.035 122.820 0.060 0.000 2.301 135 A HA 0.766 5.007 4.320 -0.131 0.000 0.312 135 A C 1.202 178.750 177.584 -0.060 0.000 1.182 135 A CA -0.633 51.365 52.037 -0.064 0.000 0.826 135 A CB 0.634 19.545 19.000 -0.149 0.000 1.134 135 A HN 0.927 nan 8.150 nan 0.000 0.501 136 A N 1.656 124.424 122.820 -0.088 0.000 2.178 136 A HA 0.402 4.643 4.320 -0.131 0.000 0.211 136 A C 0.506 178.085 177.584 -0.010 0.000 1.157 136 A CA 1.381 53.411 52.037 -0.013 0.000 0.780 136 A CB -0.309 18.719 19.000 0.046 0.000 0.828 136 A HN 0.937 nan 8.150 nan 0.000 0.476 137 D N -4.331 116.031 120.400 -0.063 0.000 2.946 137 D HA 0.198 4.759 4.640 -0.131 0.000 0.337 137 D C 0.682 176.922 176.300 -0.100 0.000 1.332 137 D CA 0.418 54.403 54.000 -0.025 0.000 0.935 137 D CB -0.276 40.571 40.800 0.078 0.000 1.440 137 D HN -0.053 nan 8.370 nan 0.000 0.540 138 T N -3.190 111.310 114.554 -0.090 0.000 2.985 138 T HA 0.163 4.434 4.350 -0.131 0.000 0.266 138 T C 1.893 176.437 174.700 -0.261 0.000 1.076 138 T CA 1.161 63.169 62.100 -0.153 0.000 1.135 138 T CB -0.575 68.224 68.868 -0.115 0.000 0.890 138 T HN 0.561 nan 8.240 nan 0.000 0.480 139 A N 1.968 124.602 122.820 -0.310 0.000 1.902 139 A HA 0.350 4.591 4.320 -0.131 0.000 0.217 139 A C 2.772 180.119 177.584 -0.394 0.000 1.181 139 A CA 1.666 53.422 52.037 -0.467 0.000 0.623 139 A CB -1.341 17.228 19.000 -0.717 0.000 0.818 139 A HN 0.717 nan 8.150 nan 0.000 0.443 140 A N -0.939 121.592 122.820 -0.482 0.000 2.067 140 A HA -0.150 4.091 4.320 -0.131 0.000 0.219 140 A C 2.034 179.315 177.584 -0.504 0.000 1.158 140 A CA 1.477 53.011 52.037 -0.838 0.000 0.661 140 A CB -0.449 17.901 19.000 -1.083 0.000 0.801 140 A HN 0.664 nan 8.150 nan 0.000 0.452 141 Q N -0.551 119.033 119.800 -0.360 0.000 2.230 141 Q HA -0.035 4.226 4.340 -0.131 0.000 0.202 141 Q C 1.821 177.644 176.000 -0.296 0.000 0.963 141 Q CA 1.050 56.689 55.803 -0.274 0.000 0.866 141 Q CB -0.251 28.368 28.738 -0.198 0.000 0.931 141 Q HN 0.763 nan 8.270 nan 0.000 0.452 142 I N 0.097 120.441 120.570 -0.377 0.000 2.113 142 I HA -0.304 3.787 4.170 -0.131 0.000 0.238 142 I C 2.178 178.100 176.117 -0.326 0.000 1.070 142 I CA 1.332 62.392 61.300 -0.401 0.000 1.332 142 I CB -0.595 36.950 38.000 -0.759 0.000 1.044 142 I HN 0.188 nan 8.210 nan 0.000 0.402 143 T N 0.025 114.374 114.554 -0.342 0.000 2.635 143 T HA -0.338 3.933 4.350 -0.131 0.000 0.267 143 T C 1.846 176.142 174.700 -0.674 0.000 1.040 143 T CA 1.919 63.705 62.100 -0.523 0.000 1.156 143 T CB -0.422 68.083 68.868 -0.604 0.000 0.863 143 T HN 0.407 nan 8.240 nan 0.000 0.430 144 Q N 0.507 119.982 119.800 -0.541 0.000 2.112 144 Q HA -0.191 4.071 4.340 -0.131 0.000 0.206 144 Q C 2.494 178.356 176.000 -0.230 0.000 0.987 144 Q CA 1.544 57.094 55.803 -0.421 0.000 0.858 144 Q CB -0.034 28.568 28.738 -0.226 0.000 0.905 144 Q HN 0.470 nan 8.270 nan 0.000 0.420 145 R N -0.013 120.383 120.500 -0.174 0.000 2.066 145 R HA -0.094 4.167 4.340 -0.131 0.000 0.232 145 R C 2.415 178.690 176.300 -0.043 0.000 1.131 145 R CA 1.677 57.727 56.100 -0.083 0.000 0.955 145 R CB -0.081 30.164 30.300 -0.092 0.000 0.851 145 R HN 0.174 nan 8.270 nan 0.000 0.432 146 K N -0.548 119.813 120.400 -0.065 0.000 2.063 146 K HA -0.189 4.052 4.320 -0.131 0.000 0.208 146 K C 1.769 178.461 176.600 0.153 0.000 1.048 146 K CA 1.392 57.694 56.287 0.026 0.000 0.928 146 K CB -0.111 32.402 32.500 0.021 0.000 0.713 146 K HN 0.237 nan 8.250 nan 0.000 0.442 147 W N 1.751 122.933 121.300 -0.197 0.000 2.467 147 W HA -0.019 4.560 4.660 -0.135 0.000 0.275 147 W C 1.703 178.157 176.519 -0.108 0.000 1.239 147 W CA 0.410 57.609 57.345 -0.244 0.000 1.266 147 W CB -0.421 28.671 29.460 -0.613 0.000 1.112 147 W HN 0.202 nan 8.180 nan 0.000 0.576 148 E N -0.023 120.261 120.200 0.140 0.000 2.046 148 E HA -0.111 4.160 4.350 -0.131 0.000 0.190 148 E C 2.366 179.032 176.600 0.111 0.000 0.982 148 E CA 1.359 57.860 56.400 0.169 0.000 0.800 148 E CB -0.497 29.284 29.700 0.136 0.000 0.756 148 E HN 0.085 nan 8.360 nan 0.000 0.449 149 A N 1.622 124.486 122.820 0.075 0.000 1.908 149 A HA -0.098 4.143 4.320 -0.131 0.000 0.218 149 A C 2.273 179.885 177.584 0.047 0.000 1.181 149 A CA 1.687 53.754 52.037 0.050 0.000 0.627 149 A CB -0.529 18.492 19.000 0.034 0.000 0.818 149 A HN 0.265 nan 8.150 nan 0.000 0.445 150 A N -1.054 121.799 122.820 0.055 0.000 2.276 150 A HA 0.311 4.553 4.320 -0.131 0.000 0.212 150 A C 0.935 178.525 177.584 0.010 0.000 1.230 150 A CA 0.310 52.361 52.037 0.024 0.000 0.844 150 A CB -0.578 18.431 19.000 0.014 0.000 0.860 150 A HN 0.518 nan 8.150 nan 0.000 0.486 151 R N -1.629 118.898 120.500 0.045 0.000 3.266 151 R HA -0.181 4.080 4.340 -0.131 0.000 0.245 151 R C 0.698 177.014 176.300 0.028 0.000 0.941 151 R CA 0.468 56.600 56.100 0.053 0.000 0.638 151 R CB -2.424 27.892 30.300 0.028 0.000 1.019 151 R HN 0.324 nan 8.270 nan 0.000 0.462 152 V N -0.251 119.677 119.914 0.024 0.000 2.358 152 V HA -0.296 3.746 4.120 -0.131 0.000 0.246 152 V C 2.681 178.804 176.094 0.049 0.000 1.047 152 V CA 2.220 64.475 62.300 -0.076 0.000 1.035 152 V CB -0.532 31.082 31.823 -0.347 0.000 0.658 152 V HN 0.723 nan 8.190 nan 0.000 0.452 153 A N -0.225 122.753 122.820 0.263 0.000 1.917 153 A HA -0.313 3.928 4.320 -0.131 0.000 0.219 153 A C 2.166 179.737 177.584 -0.021 0.000 1.182 153 A CA 2.230 54.315 52.037 0.079 0.000 0.633 153 A CB -0.560 18.429 19.000 -0.018 0.000 0.819 153 A HN 0.635 nan 8.150 nan 0.000 0.448 154 E N -0.668 119.534 120.200 0.005 0.000 2.085 154 E HA -0.254 4.017 4.350 -0.131 0.000 0.194 154 E C 2.320 178.907 176.600 -0.023 0.000 0.994 154 E CA 1.558 57.951 56.400 -0.012 0.000 0.801 154 E CB -0.182 29.517 29.700 -0.001 0.000 0.743 154 E HN 0.772 nan 8.360 nan 0.000 0.453 155 Q N 0.130 119.906 119.800 -0.041 0.000 2.123 155 Q HA -0.087 4.174 4.340 -0.131 0.000 0.199 155 Q C 2.335 178.310 176.000 -0.042 0.000 0.966 155 Q CA 0.829 56.600 55.803 -0.053 0.000 0.845 155 Q CB 0.028 28.707 28.738 -0.098 0.000 0.907 155 Q HN 0.307 nan 8.270 nan 0.000 0.439 156 L N 0.089 121.267 121.223 -0.074 0.000 2.093 156 L HA -0.152 4.109 4.340 -0.131 0.000 0.208 156 L C 2.608 179.509 176.870 0.053 0.000 1.085 156 L CA 1.060 55.874 54.840 -0.042 0.000 0.755 156 L CB -0.404 41.575 42.059 -0.133 0.000 0.904 156 L HN 0.169 nan 8.230 nan 0.000 0.435 157 R N 0.595 121.093 120.500 -0.003 0.000 2.073 157 R HA -0.168 4.093 4.340 -0.131 0.000 0.234 157 R C 2.391 178.699 176.300 0.014 0.000 1.134 157 R CA 1.497 57.594 56.100 -0.006 0.000 0.952 157 R CB -0.256 30.022 30.300 -0.036 0.000 0.850 157 R HN 0.315 nan 8.270 nan 0.000 0.433 158 A N 0.097 122.930 122.820 0.023 0.000 1.902 158 A HA -0.235 4.006 4.320 -0.131 0.000 0.217 158 A C 2.041 179.660 177.584 0.059 0.000 1.181 158 A CA 1.495 53.550 52.037 0.029 0.000 0.623 158 A CB -0.978 18.038 19.000 0.028 0.000 0.818 158 A HN 0.647 nan 8.150 nan 0.000 0.443 159 Y N 0.582 120.870 120.300 -0.020 0.000 2.097 159 Y HA -0.195 4.275 4.550 -0.135 0.000 0.282 159 Y C 1.928 177.858 175.900 0.051 0.000 1.152 159 Y CA 2.054 60.156 58.100 0.003 0.000 1.136 159 Y CB -0.449 37.984 38.460 -0.045 0.000 0.975 159 Y HN 0.204 nan 8.280 nan 0.000 0.498 160 L N 0.055 121.217 121.223 -0.101 0.000 2.093 160 L HA -0.178 4.083 4.340 -0.131 0.000 0.208 160 L C 2.273 179.067 176.870 -0.127 0.000 1.085 160 L CA 1.726 56.479 54.840 -0.145 0.000 0.755 160 L CB -0.510 41.588 42.059 0.066 0.000 0.904 160 L HN 0.264 nan 8.230 nan 0.000 0.435 161 E N -0.424 119.731 120.200 -0.074 0.000 2.285 161 E HA -0.055 4.216 4.350 -0.131 0.000 0.194 161 E C 1.689 178.251 176.600 -0.064 0.000 0.997 161 E CA 0.661 57.028 56.400 -0.056 0.000 0.845 161 E CB 0.087 29.766 29.700 -0.034 0.000 0.782 161 E HN 0.560 nan 8.360 nan 0.000 0.491 162 G N 0.516 109.264 108.800 -0.086 0.000 2.583 162 G HA2 -0.051 3.830 3.960 -0.131 0.000 0.214 162 G HA3 -0.051 3.830 3.960 -0.131 0.000 0.214 162 G C 0.989 175.854 174.900 -0.058 0.000 2.072 162 G CA -0.211 44.859 45.100 -0.050 0.000 0.745 162 G HN 0.006 nan 8.290 nan 0.000 0.762 163 E N -0.547 119.637 120.200 -0.027 0.000 2.108 163 E HA -0.248 4.023 4.350 -0.131 0.000 0.203 163 E C 2.482 179.089 176.600 0.012 0.000 1.022 163 E CA 1.427 57.887 56.400 0.100 0.000 0.823 163 E CB -0.273 29.546 29.700 0.198 0.000 0.744 163 E HN 0.335 nan 8.360 nan 0.000 0.456 164 c N -0.108 118.238 118.600 -0.424 0.000 2.388 164 c HA -0.170 4.321 4.570 -0.131 0.000 0.277 164 c C 2.699 176.784 174.090 -0.008 0.000 1.210 164 c CA 1.207 57.379 56.329 -0.262 0.000 1.743 164 c CB -0.898 41.371 42.510 -0.402 0.000 2.047 164 c HN 0.271 nan 8.230 nan 0.000 0.458 165 V N 0.738 120.624 119.914 -0.048 0.000 2.261 165 V HA -0.223 3.818 4.120 -0.131 0.000 0.246 165 V C 2.336 178.410 176.094 -0.033 0.000 1.047 165 V CA 2.519 64.808 62.300 -0.019 0.000 1.015 165 V CB -0.983 30.820 31.823 -0.033 0.000 0.642 165 V HN 0.602 nan 8.190 nan 0.000 0.446 166 E N -0.951 119.229 120.200 -0.034 0.000 2.049 166 E HA -0.278 3.993 4.350 -0.131 0.000 0.198 166 E C 1.996 178.481 176.600 -0.193 0.000 1.007 166 E CA 2.162 58.501 56.400 -0.101 0.000 0.809 166 E CB -0.274 29.380 29.700 -0.077 0.000 0.749 166 E HN 0.709 nan 8.360 nan 0.000 0.450 167 W N 0.488 121.658 121.300 -0.217 0.000 2.436 167 W HA -0.045 4.536 4.660 -0.132 0.000 0.284 167 W C 2.100 178.186 176.519 -0.722 0.000 1.225 167 W CA 0.197 57.260 57.345 -0.469 0.000 1.271 167 W CB -0.421 28.824 29.460 -0.358 0.000 1.114 167 W HN 0.126 nan 8.180 nan 0.000 0.559 168 L N 1.304 122.442 121.223 -0.142 0.000 1.989 168 L HA -0.196 4.066 4.340 -0.131 0.000 0.211 168 L C 2.298 179.068 176.870 -0.167 0.000 1.071 168 L CA 2.000 56.793 54.840 -0.078 0.000 0.749 168 L CB -0.912 41.171 42.059 0.039 0.000 0.890 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.805 119.595 120.500 -0.168 0.000 2.127 169 R HA -0.184 4.077 4.340 -0.131 0.000 0.238 169 R C 2.433 178.598 176.300 -0.225 0.000 1.134 169 R CA 1.475 57.467 56.100 -0.181 0.000 0.975 169 R CB -0.509 29.703 30.300 -0.147 0.000 0.865 169 R HN 0.457 nan 8.270 nan 0.000 0.447 170 R N 0.242 120.558 120.500 -0.307 0.000 2.075 170 R HA -0.164 4.097 4.340 -0.131 0.000 0.232 170 R C 1.617 177.821 176.300 -0.161 0.000 1.126 170 R CA 1.481 57.396 56.100 -0.308 0.000 0.963 170 R CB -0.144 29.847 30.300 -0.515 0.000 0.858 170 R HN 0.181 nan 8.270 nan 0.000 0.435 171 Y N 0.961 121.165 120.300 -0.159 0.000 2.242 171 Y HA -0.106 4.366 4.550 -0.129 0.000 0.291 171 Y C 2.197 177.751 175.900 -0.578 0.000 1.137 171 Y CA 0.647 58.547 58.100 -0.333 0.000 1.181 171 Y CB -0.659 37.578 38.460 -0.371 0.000 0.989 171 Y HN 0.036 nan 8.280 nan 0.000 0.527 172 L N -0.204 120.835 121.223 -0.306 0.000 2.017 172 L HA -0.224 4.037 4.340 -0.131 0.000 0.208 172 L C 2.511 179.204 176.870 -0.296 0.000 1.073 172 L CA 1.888 56.500 54.840 -0.380 0.000 0.745 172 L CB -0.493 41.332 42.059 -0.389 0.000 0.894 172 L HN 0.224 nan 8.230 nan 0.000 0.432 173 E N 0.242 120.315 120.200 -0.212 0.000 2.047 173 E HA -0.207 4.064 4.350 -0.131 0.000 0.191 173 E C 1.881 178.408 176.600 -0.122 0.000 0.987 173 E CA 1.149 57.460 56.400 -0.148 0.000 0.799 173 E CB 0.143 29.768 29.700 -0.124 0.000 0.752 173 E HN 0.426 nan 8.360 nan 0.000 0.449 174 N N -0.243 118.396 118.700 -0.101 0.000 2.309 174 N HA -0.069 4.592 4.740 -0.131 0.000 0.182 174 N C 1.283 176.770 175.510 -0.039 0.000 1.018 174 N CA 1.233 54.273 53.050 -0.017 0.000 0.876 174 N CB 0.022 38.570 38.487 0.102 0.000 0.972 174 N HN 0.212 nan 8.380 nan 0.000 0.434 175 G N 0.007 108.643 108.800 -0.274 0.000 3.575 175 G HA2 0.022 3.903 3.960 -0.131 0.000 0.273 175 G HA3 0.022 3.903 3.960 -0.131 0.000 0.273 175 G C 1.210 175.932 174.900 -0.297 0.000 1.053 175 G CA -0.346 44.501 45.100 -0.421 0.000 0.803 175 G HN 0.142 nan 8.290 nan 0.000 0.528 176 K N 0.935 121.221 120.400 -0.190 0.000 2.077 176 K HA -0.205 4.037 4.320 -0.131 0.000 0.213 176 K C 1.881 178.446 176.600 -0.058 0.000 1.051 176 K CA 1.689 57.904 56.287 -0.120 0.000 0.929 176 K CB 0.090 32.542 32.500 -0.079 0.000 0.715 176 K HN 0.206 nan 8.250 nan 0.000 0.451 177 E N -0.566 119.616 120.200 -0.030 0.000 2.338 177 E HA -0.108 4.163 4.350 -0.131 0.000 0.197 177 E C 1.766 178.374 176.600 0.013 0.000 1.007 177 E CA 1.583 57.986 56.400 0.004 0.000 0.849 177 E CB 0.198 29.908 29.700 0.017 0.000 0.774 177 E HN 0.661 nan 8.360 nan 0.000 0.506 178 T N -2.585 111.966 114.554 -0.004 0.000 3.098 178 T HA 0.164 4.435 4.350 -0.131 0.000 0.246 178 T C 2.088 176.773 174.700 -0.025 0.000 0.983 178 T CA -0.289 61.806 62.100 -0.008 0.000 1.094 178 T CB -0.445 68.437 68.868 0.022 0.000 1.035 178 T HN -0.008 nan 8.240 nan 0.000 0.456 179 L N 0.738 121.926 121.223 -0.057 0.000 2.313 179 L HA 0.180 4.441 4.340 -0.131 0.000 0.214 179 L C 2.358 179.312 176.870 0.140 0.000 1.119 179 L CA 1.004 55.856 54.840 0.020 0.000 0.809 179 L CB -0.428 41.517 42.059 -0.189 0.000 0.933 179 L HN 0.315 nan 8.230 nan 0.000 0.449 180 Q N -0.263 119.577 119.800 0.066 0.000 2.204 180 Q HA 0.141 4.402 4.340 -0.131 0.000 0.209 180 Q C -0.307 175.772 176.000 0.131 0.000 0.861 180 Q CA -0.122 55.754 55.803 0.122 0.000 0.971 180 Q CB 0.693 29.451 28.738 0.033 0.000 1.095 180 Q HN 0.154 nan 8.270 nan 0.000 0.486 181 R N 0.611 121.200 120.500 0.148 0.000 2.393 181 R HA 0.443 4.704 4.340 -0.131 0.000 0.315 181 R C -1.004 175.439 176.300 0.237 0.000 0.952 181 R CA -0.206 55.984 56.100 0.149 0.000 0.842 181 R CB 1.438 31.802 30.300 0.107 0.000 1.163 181 R HN 0.074 nan 8.270 nan 0.000 0.450 182 A N 2.569 125.515 122.820 0.210 0.000 2.362 182 A HA 0.208 4.449 4.320 -0.131 0.000 0.276 182 A C -0.523 177.232 177.584 0.286 0.000 1.153 182 A CA -0.231 51.962 52.037 0.260 0.000 0.813 182 A CB 0.177 19.252 19.000 0.125 0.000 1.081 182 A HN 0.587 nan 8.150 nan 0.000 0.507 183 D N 4.073 124.705 120.400 0.387 0.000 2.380 183 D HA 0.341 4.902 4.640 -0.131 0.000 0.230 183 D C -2.170 174.355 176.300 0.375 0.000 1.154 183 D CA -1.465 52.731 54.000 0.327 0.000 0.859 183 D CB 1.191 42.179 40.800 0.315 0.000 1.045 183 D HN 0.301 nan 8.370 nan 0.000 0.495 184 P HA 0.183 nan 4.420 nan 0.000 0.272 184 P C -2.670 174.713 177.300 0.138 0.000 1.223 184 P CA -1.263 61.988 63.100 0.252 0.000 0.784 184 P CB 0.158 31.971 31.700 0.189 0.000 0.923 185 P HA 0.171 nan 4.420 nan 0.000 0.276 185 P C -0.461 176.903 177.300 0.107 0.000 1.230 185 P CA 0.004 63.139 63.100 0.058 0.000 0.776 185 P CB 0.572 32.132 31.700 -0.233 0.000 0.888 186 K N 1.972 122.474 120.400 0.170 0.000 2.316 186 K HA 0.291 4.532 4.320 -0.131 0.000 0.289 186 K C 0.604 177.317 176.600 0.190 0.000 1.070 186 K CA -0.165 56.211 56.287 0.149 0.000 0.928 186 K CB 0.309 32.890 32.500 0.136 0.000 1.039 186 K HN 0.513 nan 8.250 nan 0.000 0.480 187 T N 0.552 115.203 114.554 0.162 0.000 2.918 187 T HA 0.486 4.757 4.350 -0.131 0.000 0.286 187 T C -0.425 174.443 174.700 0.280 0.000 1.026 187 T CA -0.877 61.337 62.100 0.191 0.000 1.031 187 T CB 1.471 70.390 68.868 0.086 0.000 1.046 187 T HN 0.789 nan 8.240 nan 0.000 0.479 188 H N -1.246 117.928 119.070 0.174 0.000 2.987 188 H HA 0.533 5.010 4.556 -0.132 0.000 0.316 188 H C -2.295 173.217 175.328 0.306 0.000 1.380 188 H CA -0.864 55.289 56.048 0.175 0.000 1.160 188 H CB 0.860 30.689 29.762 0.112 0.000 1.865 188 H HN 0.577 nan 8.280 nan 0.000 0.521 189 V N 2.160 122.241 119.914 0.279 0.000 2.513 189 V HA 0.470 4.511 4.120 -0.131 0.000 0.299 189 V C 0.456 176.791 176.094 0.401 0.000 1.035 189 V CA -0.003 62.486 62.300 0.314 0.000 0.889 189 V CB 1.620 33.669 31.823 0.378 0.000 0.988 189 V HN 1.038 nan 8.190 nan 0.000 0.440 190 T N 0.502 115.244 114.554 0.314 0.000 2.940 190 T HA 0.574 4.845 4.350 -0.131 0.000 0.288 190 T C -0.788 173.761 174.700 -0.251 0.000 1.045 190 T CA -0.656 61.556 62.100 0.187 0.000 1.018 190 T CB 1.943 71.046 68.868 0.392 0.000 1.151 190 T HN 0.748 nan 8.240 nan 0.000 0.529 191 H N 0.552 119.162 119.070 -0.766 0.000 2.689 191 H HA 0.305 4.782 4.556 -0.131 0.000 0.346 191 H C -1.374 173.333 175.328 -1.036 0.000 1.037 191 H CA -0.570 54.873 56.048 -1.009 0.000 1.234 191 H CB 1.190 29.977 29.762 -1.625 0.000 1.572 191 H HN 0.757 nan 8.280 nan 0.000 0.524 192 H N 5.661 124.351 119.070 -0.633 0.000 2.866 192 H HA 0.230 4.707 4.556 -0.131 0.000 0.287 192 H C -2.608 172.440 175.328 -0.468 0.000 1.106 192 H CA -1.812 53.997 56.048 -0.397 0.000 1.396 192 H CB 1.488 31.090 29.762 -0.268 0.000 1.469 192 H HN 0.437 nan 8.280 nan 0.000 0.500 193 P HA 0.036 nan 4.420 nan 0.000 0.262 193 P C 0.830 178.043 177.300 -0.144 0.000 1.182 193 P CA 0.328 63.287 63.100 -0.236 0.000 0.761 193 P CB 1.129 32.772 31.700 -0.095 0.000 0.795 194 I N 0.689 121.176 120.570 -0.137 0.000 2.810 194 I HA -0.016 4.075 4.170 -0.131 0.000 0.262 194 I C 1.143 177.229 176.117 -0.053 0.000 1.131 194 I CA 0.936 62.182 61.300 -0.090 0.000 1.453 194 I CB 0.186 38.126 38.000 -0.100 0.000 1.161 194 I HN 0.442 nan 8.210 nan 0.000 0.444 195 S N -1.692 113.980 115.700 -0.048 0.000 2.843 195 S HA 0.260 4.652 4.470 -0.131 0.000 0.301 195 S C -0.110 174.455 174.600 -0.058 0.000 1.206 195 S CA -0.716 57.473 58.200 -0.018 0.000 0.875 195 S CB 1.122 64.343 63.200 0.035 0.000 1.248 195 S HN -0.045 nan 8.310 nan 0.000 0.555 196 D N 0.138 120.482 120.400 -0.093 0.000 2.348 196 D HA 0.055 4.616 4.640 -0.131 0.000 0.216 196 D C 0.853 176.859 176.300 -0.490 0.000 0.970 196 D CA 1.288 55.117 54.000 -0.285 0.000 0.889 196 D CB -0.198 40.402 40.800 -0.332 0.000 0.912 196 D HN 0.634 nan 8.370 nan 0.000 0.524 197 H N -0.662 118.398 119.070 -0.017 0.000 2.874 197 H HA 0.310 4.787 4.556 -0.132 0.000 0.264 197 H C 0.015 175.324 175.328 -0.033 0.000 1.007 197 H CA 0.083 56.121 56.048 -0.016 0.000 1.207 197 H CB 0.999 30.753 29.762 -0.015 0.000 1.487 197 H HN 0.031 nan 8.280 nan 0.000 0.505 198 E N -0.157 120.046 120.200 0.004 0.000 2.412 198 E HA 0.741 5.012 4.350 -0.131 0.000 0.279 198 E C -1.282 175.236 176.600 -0.138 0.000 0.984 198 E CA -1.166 55.200 56.400 -0.057 0.000 0.788 198 E CB 2.734 32.398 29.700 -0.058 0.000 1.277 198 E HN 0.119 nan 8.360 nan 0.000 0.455 199 A N 0.696 123.380 122.820 -0.226 0.000 2.587 199 A HA 0.676 4.917 4.320 -0.131 0.000 0.293 199 A C -0.976 176.352 177.584 -0.427 0.000 1.087 199 A CA -0.737 51.072 52.037 -0.381 0.000 0.692 199 A CB 1.854 20.464 19.000 -0.649 0.000 1.291 199 A HN 0.398 nan 8.150 nan 0.000 0.407 200 T N 1.971 116.269 114.554 -0.427 0.000 2.771 200 T HA 0.511 4.782 4.350 -0.131 0.000 0.291 200 T C -0.241 174.183 174.700 -0.459 0.000 0.954 200 T CA 0.068 61.935 62.100 -0.388 0.000 1.045 200 T CB 0.110 68.826 68.868 -0.253 0.000 0.917 200 T HN 0.402 nan 8.240 nan 0.000 0.484 201 L N 3.877 124.791 121.223 -0.515 0.000 2.264 201 L HA 0.527 4.789 4.340 -0.131 0.000 0.289 201 L C 0.538 177.323 176.870 -0.142 0.000 1.044 201 L CA -0.611 53.984 54.840 -0.408 0.000 0.807 201 L CB 0.987 42.667 42.059 -0.631 0.000 1.192 201 L HN 0.429 nan 8.230 nan 0.000 0.425 202 R N 3.018 123.537 120.500 0.031 0.000 2.343 202 R HA 0.401 4.663 4.340 -0.131 0.000 0.320 202 R C -1.221 175.124 176.300 0.075 0.000 0.956 202 R CA -0.467 55.598 56.100 -0.059 0.000 0.836 202 R CB 1.501 31.524 30.300 -0.461 0.000 1.151 202 R HN 0.675 nan 8.270 nan 0.000 0.450 203 c N 6.983 125.667 118.600 0.140 0.000 2.246 203 c HA 0.505 4.996 4.570 -0.131 0.000 0.329 203 c C -0.924 173.148 174.090 -0.030 0.000 1.221 203 c CA -0.702 55.628 56.329 0.002 0.000 1.697 203 c CB -0.802 41.512 42.510 -0.327 0.000 2.312 203 c HN 0.862 nan 8.230 nan 0.000 0.509 204 W N 4.538 125.797 121.300 -0.068 0.000 2.417 204 W HA 0.594 5.172 4.660 -0.136 0.000 0.317 204 W C 0.080 176.638 176.519 0.066 0.000 1.121 204 W CA -0.454 56.907 57.345 0.027 0.000 1.208 204 W CB 1.135 30.535 29.460 -0.100 0.000 1.253 204 W HN 0.873 nan 8.180 nan 0.000 0.533 205 A N 4.757 127.813 122.820 0.394 0.000 2.332 205 A HA 0.867 5.108 4.320 -0.131 0.000 0.300 205 A C -1.318 176.605 177.584 0.565 0.000 1.153 205 A CA -0.593 51.616 52.037 0.287 0.000 0.764 205 A CB 0.468 19.455 19.000 -0.022 0.000 1.174 205 A HN 0.697 nan 8.150 nan 0.000 0.467 206 L N 1.258 122.779 121.223 0.497 0.000 2.371 206 L HA 0.735 4.996 4.340 -0.131 0.000 0.262 206 L C 1.170 178.233 176.870 0.323 0.000 1.006 206 L CA -0.372 54.709 54.840 0.403 0.000 0.818 206 L CB 2.097 44.325 42.059 0.282 0.000 1.354 206 L HN 1.198 nan 8.230 nan 0.000 0.415 207 G N 1.467 110.352 108.800 0.141 0.000 2.225 207 G HA2 -0.302 3.579 3.960 -0.131 0.000 0.267 207 G HA3 -0.302 3.579 3.960 -0.131 0.000 0.267 207 G C -0.271 174.720 174.900 0.151 0.000 1.024 207 G CA 0.717 45.870 45.100 0.087 0.000 0.784 207 G HN 0.538 nan 8.290 nan 0.000 0.507 208 F N -1.668 118.363 119.950 0.135 0.000 2.440 208 F HA 0.864 5.315 4.527 -0.126 0.000 0.328 208 F C -0.210 175.813 175.800 0.373 0.000 1.070 208 F CA -2.827 55.244 58.000 0.119 0.000 1.011 208 F CB 1.182 40.041 39.000 -0.234 0.000 1.226 208 F HN 0.160 nan 8.300 nan 0.000 0.491 209 Y N 2.709 123.305 120.300 0.493 0.000 2.442 209 Y HA 0.461 4.926 4.550 -0.143 0.000 0.330 209 Y C -2.929 173.257 175.900 0.476 0.000 1.100 209 Y CA -2.484 55.900 58.100 0.473 0.000 1.034 209 Y CB 2.175 40.827 38.460 0.318 0.000 1.285 209 Y HN 0.544 nan 8.280 nan 0.000 0.440 210 P HA 0.169 nan 4.420 nan 0.000 0.277 210 P C 0.009 177.280 177.300 -0.049 0.000 1.276 210 P CA 0.532 63.233 63.100 -0.664 0.000 0.788 210 P CB 0.988 32.335 31.700 -0.588 0.000 1.114 211 A N -0.607 121.983 122.820 -0.383 0.000 1.933 211 A HA -0.137 4.105 4.320 -0.131 0.000 0.218 211 A C 1.182 178.766 177.584 -0.001 0.000 1.175 211 A CA 1.240 52.974 52.037 -0.505 0.000 0.628 211 A CB -1.182 17.200 19.000 -1.030 0.000 0.814 211 A HN 0.602 nan 8.150 nan 0.000 0.444 212 E N -0.180 119.992 120.200 -0.046 0.000 2.480 212 E HA 0.381 4.652 4.350 -0.131 0.000 0.258 212 E C -0.577 176.078 176.600 0.092 0.000 0.984 212 E CA 0.472 56.863 56.400 -0.015 0.000 0.930 212 E CB -0.005 29.643 29.700 -0.087 0.000 0.936 212 E HN 0.409 nan 8.360 nan 0.000 0.466 213 I N 2.706 123.284 120.570 0.015 0.000 2.882 213 I HA 0.293 4.384 4.170 -0.131 0.000 0.298 213 I C -1.334 174.737 176.117 -0.078 0.000 1.462 213 I CA -0.340 60.926 61.300 -0.057 0.000 1.000 213 I CB 2.246 40.020 38.000 -0.377 0.000 1.340 213 I HN 0.426 nan 8.210 nan 0.000 0.462 214 T N 6.494 120.999 114.554 -0.081 0.000 2.812 214 T HA 0.623 4.894 4.350 -0.131 0.000 0.282 214 T C -0.918 173.737 174.700 -0.074 0.000 0.990 214 T CA -0.396 61.667 62.100 -0.061 0.000 0.960 214 T CB 1.139 69.983 68.868 -0.039 0.000 0.948 214 T HN 0.268 nan 8.240 nan 0.000 0.438 215 L N 3.561 124.745 121.223 -0.066 0.000 2.381 215 L HA 0.708 4.969 4.340 -0.131 0.000 0.274 215 L C -0.173 176.670 176.870 -0.045 0.000 0.988 215 L CA -0.750 54.040 54.840 -0.083 0.000 0.824 215 L CB 2.161 44.166 42.059 -0.090 0.000 1.263 215 L HN 0.684 nan 8.230 nan 0.000 0.410 216 T N -1.383 113.138 114.554 -0.055 0.000 2.900 216 T HA 0.473 4.744 4.350 -0.131 0.000 0.303 216 T C -1.357 173.346 174.700 0.006 0.000 1.142 216 T CA -0.751 61.372 62.100 0.039 0.000 1.007 216 T CB 1.708 70.629 68.868 0.088 0.000 1.156 216 T HN 0.363 nan 8.240 nan 0.000 0.490 217 W N 1.071 122.459 121.300 0.148 0.000 2.632 217 W HA 0.591 5.172 4.660 -0.132 0.000 0.328 217 W C -0.120 176.522 176.519 0.205 0.000 1.044 217 W CA -0.533 56.918 57.345 0.176 0.000 1.225 217 W CB 1.778 31.334 29.460 0.158 0.000 1.396 217 W HN 0.498 nan 8.180 nan 0.000 0.499 218 Q N 2.735 122.863 119.800 0.548 0.000 2.356 218 Q HA 0.423 4.684 4.340 -0.131 0.000 0.270 218 Q C -0.806 175.305 176.000 0.185 0.000 1.058 218 Q CA -1.236 54.768 55.803 0.335 0.000 0.802 218 Q CB 3.021 31.962 28.738 0.338 0.000 1.303 218 Q HN 0.362 nan 8.270 nan 0.000 0.444 219 R N 2.309 122.770 120.500 -0.066 0.000 2.265 219 R HA 0.131 4.392 4.340 -0.131 0.000 0.328 219 R C -0.911 175.284 176.300 -0.174 0.000 0.969 219 R CA -0.105 55.749 56.100 -0.411 0.000 0.832 219 R CB 0.533 30.415 30.300 -0.697 0.000 1.139 219 R HN 0.648 nan 8.270 nan 0.000 0.457 220 D N 3.817 124.149 120.400 -0.114 0.000 2.708 220 D HA -0.193 4.368 4.640 -0.131 0.000 0.236 220 D C 0.623 176.923 176.300 -0.000 0.000 1.146 220 D CA 1.814 55.792 54.000 -0.037 0.000 0.662 220 D CB -0.973 39.795 40.800 -0.052 0.000 1.059 220 D HN 1.089 nan 8.370 nan 0.000 0.428 221 G N -0.168 108.657 108.800 0.041 0.000 2.143 221 G HA2 -0.335 3.546 3.960 -0.131 0.000 0.249 221 G HA3 -0.335 3.546 3.960 -0.131 0.000 0.249 221 G C 0.063 174.973 174.900 0.017 0.000 0.981 221 G CA 0.660 45.788 45.100 0.046 0.000 0.665 221 G HN 0.566 nan 8.290 nan 0.000 0.528 222 E N 0.379 120.588 120.200 0.016 0.000 2.195 222 E HA 0.525 4.796 4.350 -0.131 0.000 0.271 222 E C -0.761 175.865 176.600 0.044 0.000 0.923 222 E CA -0.870 55.537 56.400 0.012 0.000 0.790 222 E CB 0.824 30.522 29.700 -0.003 0.000 1.155 222 E HN 0.060 nan 8.360 nan 0.000 0.402 223 D N 3.124 123.550 120.400 0.043 0.000 2.371 223 D HA 0.055 4.616 4.640 -0.131 0.000 0.256 223 D C -0.271 176.084 176.300 0.093 0.000 1.193 223 D CA 0.105 54.150 54.000 0.076 0.000 0.881 223 D CB 0.956 41.784 40.800 0.047 0.000 1.143 223 D HN 0.290 nan 8.370 nan 0.000 0.473 224 Q N 2.050 121.941 119.800 0.151 0.000 2.620 224 Q HA 0.067 4.328 4.340 -0.131 0.000 0.333 224 Q C 1.078 177.155 176.000 0.129 0.000 1.017 224 Q CA -0.087 55.807 55.803 0.152 0.000 0.962 224 Q CB -0.216 28.663 28.738 0.234 0.000 1.297 224 Q HN 0.446 nan 8.270 nan 0.000 0.419 225 T N 0.707 115.317 114.554 0.094 0.000 2.516 225 T HA -0.203 4.068 4.350 -0.131 0.000 0.261 225 T C 1.368 176.104 174.700 0.061 0.000 1.130 225 T CA 1.287 63.430 62.100 0.072 0.000 1.193 225 T CB 0.037 68.934 68.868 0.048 0.000 0.864 225 T HN 0.348 nan 8.240 nan 0.000 0.410 226 Q N 1.234 121.062 119.800 0.046 0.000 2.515 226 Q HA 0.049 4.310 4.340 -0.131 0.000 0.214 226 Q C 0.652 176.674 176.000 0.036 0.000 0.971 226 Q CA 0.662 56.485 55.803 0.035 0.000 0.952 226 Q CB -0.068 28.685 28.738 0.025 0.000 0.999 226 Q HN 0.649 nan 8.270 nan 0.000 0.524 227 D N -0.273 120.157 120.400 0.050 0.000 2.500 227 D HA 0.060 4.621 4.640 -0.131 0.000 0.217 227 D C -0.203 176.121 176.300 0.040 0.000 1.159 227 D CA 0.140 54.162 54.000 0.038 0.000 0.828 227 D CB 0.978 41.804 40.800 0.043 0.000 1.039 227 D HN 0.003 nan 8.370 nan 0.000 0.512 228 T N 1.221 115.823 114.554 0.081 0.000 2.806 228 T HA 0.171 4.442 4.350 -0.131 0.000 0.290 228 T C 0.097 174.855 174.700 0.098 0.000 0.966 228 T CA -0.365 61.806 62.100 0.119 0.000 1.060 228 T CB 2.333 71.330 68.868 0.215 0.000 0.927 228 T HN -0.040 nan 8.240 nan 0.000 0.485 229 E N 2.933 123.203 120.200 0.117 0.000 2.130 229 E HA 0.370 4.641 4.350 -0.131 0.000 0.284 229 E C -1.257 175.411 176.600 0.115 0.000 1.018 229 E CA -0.710 55.755 56.400 0.109 0.000 0.817 229 E CB 0.509 30.307 29.700 0.163 0.000 1.078 229 E HN 0.344 nan 8.360 nan 0.000 0.396 230 L N 7.006 128.220 121.223 -0.016 0.000 2.318 230 L HA 0.280 4.541 4.340 -0.131 0.000 0.277 230 L C -0.698 176.006 176.870 -0.276 0.000 1.008 230 L CA -0.782 54.002 54.840 -0.093 0.000 0.846 230 L CB 1.320 43.363 42.059 -0.027 0.000 1.220 230 L HN 0.437 nan 8.230 nan 0.000 0.423 231 V N 1.505 121.069 119.914 -0.584 0.000 3.133 231 V HA 0.412 4.453 4.120 -0.131 0.000 0.305 231 V C 0.409 176.309 176.094 -0.324 0.000 1.084 231 V CA -0.742 61.209 62.300 -0.582 0.000 1.089 231 V CB 0.989 32.201 31.823 -1.018 0.000 1.073 231 V HN 0.901 nan 8.190 nan 0.000 0.477 232 E N 1.227 121.291 120.200 -0.227 0.000 2.360 232 E HA 0.136 4.407 4.350 -0.131 0.000 0.269 232 E C -0.174 176.372 176.600 -0.091 0.000 1.022 232 E CA -0.432 55.891 56.400 -0.128 0.000 0.887 232 E CB 0.678 30.320 29.700 -0.096 0.000 0.990 232 E HN 0.880 nan 8.360 nan 0.000 0.426 233 T N 5.296 119.833 114.554 -0.029 0.000 2.934 233 T HA 0.068 4.339 4.350 -0.131 0.000 0.306 233 T C 0.085 174.837 174.700 0.087 0.000 1.042 233 T CA 0.217 62.353 62.100 0.060 0.000 1.145 233 T CB 0.070 68.970 68.868 0.054 0.000 0.982 233 T HN 0.474 nan 8.240 nan 0.000 0.544 234 R N 2.721 123.316 120.500 0.159 0.000 2.686 234 R HA 0.535 4.796 4.340 -0.131 0.000 0.283 234 R C -3.284 173.128 176.300 0.186 0.000 0.978 234 R CA -2.526 53.663 56.100 0.149 0.000 0.897 234 R CB 1.359 31.695 30.300 0.061 0.000 1.192 234 R HN 0.267 nan 8.270 nan 0.000 0.457 235 P HA 0.021 nan 4.420 nan 0.000 0.271 235 P C 0.148 177.355 177.300 -0.155 0.000 1.226 235 P CA 0.061 63.047 63.100 -0.189 0.000 0.765 235 P CB 1.488 33.106 31.700 -0.138 0.000 0.835 236 A N 3.700 126.382 122.820 -0.231 0.000 2.066 236 A HA 0.209 4.450 4.320 -0.131 0.000 0.218 236 A C 1.698 179.216 177.584 -0.111 0.000 1.157 236 A CA 1.331 53.294 52.037 -0.123 0.000 0.670 236 A CB -1.217 17.709 19.000 -0.123 0.000 0.804 236 A HN 0.697 nan 8.150 nan 0.000 0.453 237 G N -0.321 108.384 108.800 -0.159 0.000 2.159 237 G HA2 -0.217 3.664 3.960 -0.131 0.000 0.227 237 G HA3 -0.217 3.664 3.960 -0.131 0.000 0.227 237 G C 0.040 174.873 174.900 -0.112 0.000 0.986 237 G CA 0.720 45.751 45.100 -0.114 0.000 0.651 237 G HN 0.876 nan 8.290 nan 0.000 0.523 238 D N -0.955 119.362 120.400 -0.137 0.000 2.571 238 D HA 0.341 4.902 4.640 -0.131 0.000 0.239 238 D C 1.192 177.417 176.300 -0.125 0.000 1.267 238 D CA -0.243 53.694 54.000 -0.106 0.000 0.823 238 D CB -0.159 40.594 40.800 -0.079 0.000 1.056 238 D HN 0.487 nan 8.370 nan 0.000 0.494 239 R N -1.220 119.172 120.500 -0.181 0.000 3.728 239 R HA -0.136 4.125 4.340 -0.131 0.000 0.478 239 R C 0.089 176.232 176.300 -0.262 0.000 0.932 239 R CA 1.432 57.417 56.100 -0.192 0.000 1.317 239 R CB -2.719 27.515 30.300 -0.109 0.000 1.987 239 R HN 0.541 nan 8.270 nan 0.000 0.509 240 T N -2.289 112.078 114.554 -0.311 0.000 2.922 240 T HA 0.778 5.049 4.350 -0.131 0.000 0.281 240 T C 0.063 174.335 174.700 -0.715 0.000 1.005 240 T CA -0.731 61.206 62.100 -0.270 0.000 0.982 240 T CB 1.429 70.255 68.868 -0.071 0.000 1.158 240 T HN 0.067 nan 8.240 nan 0.000 0.566 241 F N -0.347 119.346 119.950 -0.429 0.000 2.639 241 F HA 0.656 5.063 4.527 -0.201 0.000 0.339 241 F C 0.413 175.709 175.800 -0.839 0.000 1.071 241 F CA -1.017 56.607 58.000 -0.627 0.000 0.994 241 F CB 2.182 40.726 39.000 -0.760 0.000 1.341 241 F HN 0.537 nan 8.300 nan 0.000 0.498 242 Q N 0.819 120.501 119.800 -0.196 0.000 2.379 242 Q HA 0.564 4.825 4.340 -0.131 0.000 0.278 242 Q C -1.489 174.720 176.000 0.349 0.000 1.068 242 Q CA -1.237 54.669 55.803 0.170 0.000 0.816 242 Q CB 3.707 32.575 28.738 0.217 0.000 1.387 242 Q HN 0.485 nan 8.270 nan 0.000 0.413 243 K N 1.767 122.459 120.400 0.486 0.000 2.546 243 K HA 0.499 4.740 4.320 -0.131 0.000 0.264 243 K C -1.930 174.806 176.600 0.228 0.000 0.937 243 K CA -0.588 55.854 56.287 0.259 0.000 0.833 243 K CB 1.877 34.538 32.500 0.269 0.000 1.378 243 K HN 0.726 nan 8.250 nan 0.000 0.432 244 W N 1.227 122.489 121.300 -0.063 0.000 3.031 244 W HA 0.818 5.407 4.660 -0.118 0.000 0.337 244 W C -1.729 174.685 176.519 -0.175 0.000 1.187 244 W CA -1.134 56.057 57.345 -0.257 0.000 1.166 244 W CB 1.291 30.282 29.460 -0.782 0.000 1.437 244 W HN 0.654 nan 8.180 nan 0.000 0.551 245 A N 1.323 124.356 122.820 0.355 0.000 2.386 245 A HA 0.932 5.173 4.320 -0.131 0.000 0.311 245 A C -1.242 176.685 177.584 0.572 0.000 1.068 245 A CA -0.562 51.719 52.037 0.407 0.000 0.743 245 A CB 1.449 20.583 19.000 0.222 0.000 1.258 245 A HN 1.270 nan 8.150 nan 0.000 0.429 246 A N 0.511 123.618 122.820 0.477 0.000 2.515 246 A HA 0.868 5.109 4.320 -0.131 0.000 0.296 246 A C -1.239 176.286 177.584 -0.098 0.000 1.094 246 A CA -0.587 51.542 52.037 0.154 0.000 0.718 246 A CB 1.673 20.637 19.000 -0.060 0.000 1.307 246 A HN 2.114 nan 8.150 nan 0.000 0.408 247 V N 1.097 120.724 119.914 -0.478 0.000 2.888 247 V HA 0.601 4.642 4.120 -0.131 0.000 0.309 247 V C -1.208 174.585 176.094 -0.502 0.000 1.114 247 V CA -0.480 61.525 62.300 -0.490 0.000 0.940 247 V CB 2.199 33.594 31.823 -0.713 0.000 1.021 247 V HN 0.885 nan 8.190 nan 0.000 0.426 248 V N 6.587 126.295 119.914 -0.345 0.000 2.432 248 V HA 0.616 4.657 4.120 -0.131 0.000 0.275 248 V C 0.034 175.927 176.094 -0.335 0.000 1.043 248 V CA 0.068 62.181 62.300 -0.312 0.000 0.925 248 V CB 1.440 33.149 31.823 -0.190 0.000 0.985 248 V HN 0.929 nan 8.190 nan 0.000 0.466 249 V N 3.708 123.396 119.914 -0.376 0.000 3.001 249 V HA 0.769 4.810 4.120 -0.131 0.000 0.314 249 V C -2.907 173.091 176.094 -0.159 0.000 1.099 249 V CA -2.992 59.108 62.300 -0.334 0.000 0.989 249 V CB 2.172 33.605 31.823 -0.650 0.000 1.040 249 V HN 0.638 nan 8.190 nan 0.000 0.434 250 P HA 0.216 nan 4.420 nan 0.000 0.271 250 P C -0.112 177.195 177.300 0.011 0.000 1.216 250 P CA 0.301 63.403 63.100 0.004 0.000 0.771 250 P CB 0.779 32.506 31.700 0.044 0.000 0.864 251 S N 2.532 118.243 115.700 0.018 0.000 2.537 251 S HA 0.328 4.719 4.470 -0.131 0.000 0.286 251 S C 1.503 176.136 174.600 0.055 0.000 1.299 251 S CA 1.236 59.454 58.200 0.029 0.000 1.067 251 S CB -1.174 62.029 63.200 0.005 0.000 0.864 251 S HN 0.856 nan 8.310 nan 0.000 0.494 252 G N 4.077 112.921 108.800 0.073 0.000 2.234 252 G HA2 -0.197 3.685 3.960 -0.131 0.000 0.235 252 G HA3 -0.197 3.685 3.960 -0.131 0.000 0.235 252 G C 0.493 175.455 174.900 0.103 0.000 0.997 252 G CA 0.407 45.556 45.100 0.082 0.000 0.623 252 G HN 0.677 nan 8.290 nan 0.000 0.514 253 E N 0.232 120.502 120.200 0.117 0.000 2.474 253 E HA 0.202 4.473 4.350 -0.131 0.000 0.195 253 E C 1.833 178.590 176.600 0.263 0.000 1.039 253 E CA 0.240 56.744 56.400 0.174 0.000 0.881 253 E CB 0.109 29.931 29.700 0.204 0.000 0.970 253 E HN 0.554 nan 8.360 nan 0.000 0.486 254 E N 1.049 121.369 120.200 0.199 0.000 2.114 254 E HA -0.214 4.057 4.350 -0.131 0.000 0.199 254 E C 1.594 178.397 176.600 0.337 0.000 1.008 254 E CA 1.104 57.634 56.400 0.217 0.000 0.810 254 E CB 0.046 29.885 29.700 0.232 0.000 0.739 254 E HN 0.121 nan 8.360 nan 0.000 0.456 255 Q N -0.080 119.887 119.800 0.278 0.000 2.482 255 Q HA 0.017 4.278 4.340 -0.131 0.000 0.209 255 Q C 1.153 177.273 176.000 0.200 0.000 0.961 255 Q CA 0.453 56.396 55.803 0.234 0.000 0.945 255 Q CB 0.241 29.074 28.738 0.157 0.000 1.012 255 Q HN 0.332 nan 8.270 nan 0.000 0.515 256 R N -0.904 119.725 120.500 0.215 0.000 2.300 256 R HA 0.097 4.358 4.340 -0.131 0.000 0.199 256 R C -0.099 176.215 176.300 0.023 0.000 0.920 256 R CA 0.103 56.244 56.100 0.068 0.000 1.046 256 R CB 0.396 30.666 30.300 -0.051 0.000 0.984 256 R HN 0.125 nan 8.270 nan 0.000 0.493 257 Y N 0.932 121.330 120.300 0.163 0.000 2.342 257 Y HA 0.194 4.665 4.550 -0.132 0.000 0.334 257 Y C 0.616 176.760 175.900 0.407 0.000 1.067 257 Y CA -0.399 57.856 58.100 0.258 0.000 1.128 257 Y CB 1.841 40.361 38.460 0.101 0.000 1.200 257 Y HN -0.111 nan 8.280 nan 0.000 0.464 258 T N -0.441 114.448 114.554 0.559 0.000 2.886 258 T HA 0.433 4.705 4.350 -0.131 0.000 0.292 258 T C -1.038 173.533 174.700 -0.215 0.000 1.012 258 T CA -0.843 61.349 62.100 0.155 0.000 0.982 258 T CB 0.939 69.782 68.868 -0.042 0.000 1.018 258 T HN 0.749 nan 8.240 nan 0.000 0.451 259 c N 4.473 122.651 118.600 -0.702 0.000 2.319 259 c HA 0.634 5.125 4.570 -0.131 0.000 0.335 259 c C -0.557 173.097 174.090 -0.726 0.000 1.274 259 c CA -0.306 55.430 56.329 -0.988 0.000 1.806 259 c CB -0.729 41.089 42.510 -1.154 0.000 2.329 259 c HN 0.999 nan 8.230 nan 0.000 0.524 260 H N 4.513 123.429 119.070 -0.256 0.000 2.658 260 H HA 0.476 4.953 4.556 -0.132 0.000 0.337 260 H C -0.896 174.351 175.328 -0.135 0.000 1.009 260 H CA -0.240 55.727 56.048 -0.136 0.000 1.231 260 H CB 1.759 31.474 29.762 -0.077 0.000 1.508 260 H HN 0.502 nan 8.280 nan 0.000 0.517 261 V N 4.218 124.121 119.914 -0.019 0.000 2.448 261 V HA 0.255 4.297 4.120 -0.131 0.000 0.295 261 V C -0.067 176.012 176.094 -0.025 0.000 1.025 261 V CA -0.761 61.505 62.300 -0.057 0.000 0.859 261 V CB 1.986 33.754 31.823 -0.091 0.000 0.988 261 V HN 0.686 nan 8.190 nan 0.000 0.431 262 Q N 2.913 122.694 119.800 -0.032 0.000 2.337 262 Q HA 0.704 4.965 4.340 -0.131 0.000 0.266 262 Q C -1.286 174.723 176.000 0.015 0.000 1.023 262 Q CA -0.740 55.057 55.803 -0.010 0.000 0.829 262 Q CB 2.737 31.463 28.738 -0.020 0.000 1.306 262 Q HN 0.849 nan 8.270 nan 0.000 0.449 263 H N -0.098 118.916 119.070 -0.094 0.000 3.112 263 H HA 0.033 4.507 4.556 -0.136 0.000 0.347 263 H C -0.069 175.228 175.328 -0.051 0.000 1.188 263 H CA -0.405 55.581 56.048 -0.103 0.000 1.240 263 H CB 1.278 30.957 29.762 -0.138 0.000 1.920 263 H HN 0.765 nan 8.280 nan 0.000 0.535 264 E N 1.983 121.933 120.200 -0.416 0.000 2.333 264 E HA -0.069 4.202 4.350 -0.131 0.000 0.198 264 E C 1.252 177.768 176.600 -0.140 0.000 1.007 264 E CA 1.050 57.300 56.400 -0.250 0.000 0.845 264 E CB -0.043 29.497 29.700 -0.268 0.000 0.766 264 E HN 0.661 nan 8.360 nan 0.000 0.507 265 G N 1.146 109.894 108.800 -0.086 0.000 2.776 265 G HA2 0.058 3.939 3.960 -0.131 0.000 0.209 265 G HA3 0.058 3.939 3.960 -0.131 0.000 0.209 265 G C 0.499 175.483 174.900 0.139 0.000 1.145 265 G CA -0.078 45.116 45.100 0.155 0.000 0.791 265 G HN 0.094 nan 8.290 nan 0.000 0.530 266 L N 0.758 122.041 121.223 0.100 0.000 2.317 266 L HA 0.312 4.573 4.340 -0.131 0.000 0.281 266 L C -0.962 175.931 176.870 0.038 0.000 1.024 266 L CA -2.029 52.854 54.840 0.072 0.000 0.810 266 L CB 2.257 44.355 42.059 0.065 0.000 1.240 266 L HN -0.109 nan 8.230 nan 0.000 0.427 267 P HA -0.079 nan 4.420 nan 0.000 0.217 267 P C -0.257 177.052 177.300 0.015 0.000 1.150 267 P CA 1.279 64.392 63.100 0.022 0.000 0.832 267 P CB 0.439 32.153 31.700 0.024 0.000 0.787 268 K N -0.894 119.517 120.400 0.019 0.000 2.532 268 K HA 0.408 4.649 4.320 -0.131 0.000 0.265 268 K C -2.886 173.726 176.600 0.020 0.000 0.948 268 K CA -2.241 54.055 56.287 0.015 0.000 0.842 268 K CB 2.033 34.543 32.500 0.017 0.000 1.392 268 K HN -0.171 nan 8.250 nan 0.000 0.436 269 P HA 0.069 nan 4.420 nan 0.000 0.268 269 P C -0.557 176.766 177.300 0.039 0.000 1.204 269 P CA -0.034 63.081 63.100 0.025 0.000 0.768 269 P CB 0.539 32.253 31.700 0.022 0.000 0.842 270 L N 2.570 123.811 121.223 0.029 0.000 2.436 270 L HA 0.299 4.560 4.340 -0.131 0.000 0.265 270 L C 0.950 177.833 176.870 0.022 0.000 1.168 270 L CA 0.284 55.135 54.840 0.019 0.000 0.815 270 L CB 0.431 42.487 42.059 -0.005 0.000 1.109 270 L HN 0.369 nan 8.230 nan 0.000 0.462 271 T N 3.100 117.651 114.554 -0.004 0.000 2.861 271 T HA 0.719 4.990 4.350 -0.131 0.000 0.287 271 T C -0.735 173.909 174.700 -0.093 0.000 1.003 271 T CA -0.458 61.585 62.100 -0.094 0.000 0.977 271 T CB 1.654 70.521 68.868 -0.001 0.000 0.996 271 T HN 0.143 nan 8.240 nan 0.000 0.448 272 L N 2.201 123.329 121.223 -0.158 0.000 2.376 272 L HA 0.761 5.022 4.340 -0.131 0.000 0.258 272 L C -0.092 176.755 176.870 -0.039 0.000 1.013 272 L CA -0.920 53.880 54.840 -0.067 0.000 0.822 272 L CB 2.011 44.042 42.059 -0.047 0.000 1.388 272 L HN 0.452 nan 8.230 nan 0.000 0.413 273 R N -0.557 119.988 120.500 0.076 0.000 2.774 273 R HA 0.345 4.607 4.340 -0.131 0.000 0.272 273 R C -1.841 174.627 176.300 0.280 0.000 1.000 273 R CA -0.800 55.415 56.100 0.192 0.000 0.906 273 R CB 1.846 32.235 30.300 0.148 0.000 1.227 273 R HN 0.631 nan 8.270 nan 0.000 0.468 274 W N 2.987 124.389 121.300 0.169 0.000 2.381 274 W HA 0.061 4.642 4.660 -0.131 0.000 0.321 274 W C -0.658 175.905 176.519 0.073 0.000 1.407 274 W CA -0.048 57.377 57.345 0.133 0.000 1.274 274 W CB 0.440 29.976 29.460 0.125 0.000 1.310 274 W HN 0.424 nan 8.180 nan 0.000 0.551 275 E N 7.763 127.871 120.200 -0.152 0.000 2.103 275 E HA 0.183 4.454 4.350 -0.131 0.000 0.254 275 E C -1.654 174.596 176.600 -0.582 0.000 0.940 275 E CA -1.622 54.600 56.400 -0.297 0.000 0.771 275 E CB 0.292 29.927 29.700 -0.108 0.000 1.153 275 E HN 0.295 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.410 63.100 -1.150 0.000 0.800 276 P CB 0.000 30.870 31.700 -1.383 0.000 0.726