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 1zhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.813 174.900 -0.144 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 S N 0.266 115.742 115.700 -0.374 0.000 2.677 2 S HA 0.828 5.312 4.470 0.024 0.000 0.283 2 S C -1.303 172.896 174.600 -0.668 0.000 1.159 2 S CA -0.744 57.246 58.200 -0.349 0.000 1.001 2 S CB 2.104 65.163 63.200 -0.235 0.000 1.032 2 S HN 0.239 nan 8.310 nan 0.000 0.487 3 H N 0.929 120.013 119.070 0.023 0.000 3.012 3 H HA 0.777 5.348 4.556 0.025 0.000 0.367 3 H C -0.753 174.613 175.328 0.062 0.000 1.211 3 H CA -0.577 55.496 56.048 0.042 0.000 1.139 3 H CB 2.115 31.898 29.762 0.035 0.000 1.838 3 H HN 0.919 nan 8.280 nan 0.000 0.550 4 S N 1.283 117.120 115.700 0.228 0.000 2.607 4 S HA 0.671 5.155 4.470 0.024 0.000 0.273 4 S C -0.816 173.915 174.600 0.218 0.000 1.148 4 S CA -0.965 57.345 58.200 0.184 0.000 0.833 4 S CB 2.924 66.200 63.200 0.127 0.000 1.130 4 S HN 0.586 nan 8.310 nan 0.000 0.470 5 M N 1.672 121.402 119.600 0.217 0.000 2.395 5 M HA 0.682 5.176 4.480 0.024 0.000 0.307 5 M C -1.636 174.772 176.300 0.180 0.000 1.091 5 M CA -0.350 55.111 55.300 0.269 0.000 0.919 5 M CB 1.652 34.462 32.600 0.350 0.000 1.662 5 M HN 0.787 nan 8.290 nan 0.000 0.440 6 R N 3.195 123.756 120.500 0.103 0.000 2.651 6 R HA 0.446 4.800 4.340 0.024 0.000 0.278 6 R C -2.169 173.890 176.300 -0.401 0.000 1.010 6 R CA -0.581 55.408 56.100 -0.185 0.000 0.896 6 R CB 1.991 32.112 30.300 -0.299 0.000 1.211 6 R HN 0.739 nan 8.270 nan 0.000 0.456 7 Y N 1.286 121.194 120.300 -0.654 0.000 2.429 7 Y HA 0.528 5.092 4.550 0.023 0.000 0.342 7 Y C -0.310 175.133 175.900 -0.761 0.000 1.004 7 Y CA -0.571 57.224 58.100 -0.507 0.000 1.075 7 Y CB 1.669 39.769 38.460 -0.599 0.000 1.214 7 Y HN 0.363 nan 8.280 nan 0.000 0.455 8 F N 2.944 122.930 119.950 0.061 0.000 2.499 8 F HA 0.428 4.969 4.527 0.023 0.000 0.333 8 F C -1.182 174.731 175.800 0.189 0.000 1.138 8 F CA -1.215 56.814 58.000 0.048 0.000 0.945 8 F CB 0.858 39.873 39.000 0.025 0.000 1.181 8 F HN 0.272 nan 8.300 nan 0.000 0.435 9 Y N 1.190 121.542 120.300 0.087 0.000 2.341 9 Y HA 0.597 5.161 4.550 0.024 0.000 0.337 9 Y C 0.186 175.958 175.900 -0.213 0.000 1.014 9 Y CA -1.876 56.119 58.100 -0.175 0.000 1.111 9 Y CB 2.031 40.449 38.460 -0.072 0.000 1.194 9 Y HN 0.389 nan 8.280 nan 0.000 0.462 10 T N 2.689 117.095 114.554 -0.247 0.000 2.881 10 T HA 0.733 5.097 4.350 0.024 0.000 0.291 10 T C -0.694 173.867 174.700 -0.230 0.000 0.990 10 T CA -0.679 61.328 62.100 -0.156 0.000 0.976 10 T CB 1.137 69.946 68.868 -0.099 0.000 0.970 10 T HN 0.672 nan 8.240 nan 0.000 0.438 11 A N 4.331 127.107 122.820 -0.074 0.000 2.304 11 A HA 0.851 5.185 4.320 0.024 0.000 0.314 11 A C -0.553 177.092 177.584 0.101 0.000 1.187 11 A CA -0.793 51.285 52.037 0.067 0.000 0.810 11 A CB 0.499 19.614 19.000 0.193 0.000 1.183 11 A HN 0.818 nan 8.150 nan 0.000 0.487 12 M N 2.680 122.333 119.600 0.089 0.000 2.197 12 M HA 0.365 4.859 4.480 0.024 0.000 0.301 12 M C 0.301 176.652 176.300 0.085 0.000 0.987 12 M CA -0.314 55.029 55.300 0.071 0.000 0.921 12 M CB 2.288 34.901 32.600 0.023 0.000 1.569 12 M HN 0.731 nan 8.290 nan 0.000 0.431 13 S N 2.718 118.478 115.700 0.100 0.000 2.617 13 S HA 0.767 5.251 4.470 0.024 0.000 0.269 13 S C -0.151 174.478 174.600 0.048 0.000 1.292 13 S CA -0.854 57.403 58.200 0.095 0.000 1.010 13 S CB 0.825 64.109 63.200 0.140 0.000 0.944 13 S HN 0.862 nan 8.310 nan 0.000 0.536 14 R N -0.638 119.887 120.500 0.041 0.000 3.033 14 R HA 0.337 4.691 4.340 0.024 0.000 0.236 14 R C -3.481 172.832 176.300 0.020 0.000 1.774 14 R CA -1.414 54.696 56.100 0.016 0.000 1.401 14 R CB -0.312 29.994 30.300 0.010 0.000 1.539 14 R HN 0.342 nan 8.270 nan 0.000 0.618 15 P HA 0.006 nan 4.420 nan 0.000 0.260 15 P C 0.961 178.270 177.300 0.015 0.000 1.172 15 P CA 1.893 65.008 63.100 0.026 0.000 0.760 15 P CB 0.829 32.547 31.700 0.031 0.000 0.773 16 G N 3.278 112.088 108.800 0.016 0.000 2.176 16 G HA2 -0.301 3.673 3.960 0.024 0.000 0.253 16 G HA3 -0.301 3.673 3.960 0.024 0.000 0.253 16 G C 0.619 175.524 174.900 0.008 0.000 0.979 16 G CA -0.222 44.884 45.100 0.010 0.000 0.641 16 G HN 0.581 nan 8.290 nan 0.000 0.530 17 R N 0.039 120.544 120.500 0.010 0.000 2.690 17 R HA 0.504 4.858 4.340 0.024 0.000 0.419 17 R C 0.968 177.275 176.300 0.012 0.000 1.090 17 R CA 0.352 56.456 56.100 0.007 0.000 1.064 17 R CB 0.701 31.002 30.300 0.002 0.000 1.391 17 R HN 1.494 nan 8.270 nan 0.000 0.586 18 G N 1.024 109.833 108.800 0.017 0.000 2.631 18 G HA2 -0.193 3.781 3.960 0.024 0.000 0.504 18 G HA3 -0.193 3.781 3.960 0.024 0.000 0.504 18 G C -0.814 174.105 174.900 0.032 0.000 1.306 18 G CA -0.954 44.159 45.100 0.022 0.000 0.897 18 G HN 0.095 nan 8.290 nan 0.000 0.520 19 E N 0.707 120.929 120.200 0.038 0.000 2.374 19 E HA 0.405 4.769 4.350 0.024 0.000 0.260 19 E C -1.988 174.651 176.600 0.065 0.000 1.101 19 E CA -1.299 55.132 56.400 0.051 0.000 0.907 19 E CB 0.195 29.925 29.700 0.052 0.000 1.014 19 E HN 0.264 nan 8.360 nan 0.000 0.427 20 P HA -0.006 nan 4.420 nan 0.000 0.264 20 P C -0.158 177.217 177.300 0.125 0.000 1.183 20 P CA 0.399 63.562 63.100 0.106 0.000 0.763 20 P CB 0.425 32.208 31.700 0.137 0.000 0.807 21 R N 3.312 123.876 120.500 0.107 0.000 2.357 21 R HA 0.430 4.785 4.340 0.024 0.000 0.296 21 R C -1.167 175.233 176.300 0.166 0.000 1.052 21 R CA -0.440 55.726 56.100 0.110 0.000 0.988 21 R CB 0.176 30.504 30.300 0.045 0.000 1.025 21 R HN 0.375 nan 8.270 nan 0.000 0.469 22 F N 5.916 125.895 119.950 0.047 0.000 2.493 22 F HA 0.519 5.060 4.527 0.023 0.000 0.329 22 F C -1.235 174.592 175.800 0.046 0.000 1.126 22 F CA -0.722 57.295 58.000 0.029 0.000 0.937 22 F CB 0.973 40.008 39.000 0.059 0.000 1.146 22 F HN 0.345 nan 8.300 nan 0.000 0.442 23 I N 5.348 125.508 120.570 -0.684 0.000 2.545 23 I HA 0.744 4.929 4.170 0.024 0.000 0.292 23 I C -0.850 174.805 176.117 -0.770 0.000 1.040 23 I CA -0.968 60.040 61.300 -0.486 0.000 1.068 23 I CB 2.046 39.894 38.000 -0.252 0.000 1.251 23 I HN 0.758 nan 8.210 nan 0.000 0.424 24 A N 5.727 128.243 122.820 -0.506 0.000 2.393 24 A HA 0.879 5.213 4.320 0.024 0.000 0.306 24 A C -1.013 176.465 177.584 -0.177 0.000 1.050 24 A CA -0.569 51.227 52.037 -0.402 0.000 0.724 24 A CB 1.797 20.289 19.000 -0.846 0.000 1.248 24 A HN 0.581 nan 8.150 nan 0.000 0.424 25 V N -0.606 119.342 119.914 0.057 0.000 2.876 25 V HA 1.002 5.137 4.120 0.024 0.000 0.312 25 V C 0.055 176.221 176.094 0.120 0.000 1.085 25 V CA -0.143 62.185 62.300 0.046 0.000 0.945 25 V CB 1.522 33.394 31.823 0.082 0.000 1.017 25 V HN 1.578 nan 8.190 nan 0.000 0.428 26 G N 1.576 110.228 108.800 -0.246 0.000 2.495 26 G HA2 0.727 4.701 3.960 0.024 0.000 0.318 26 G HA3 0.727 4.701 3.960 0.024 0.000 0.318 26 G C -2.054 172.607 174.900 -0.399 0.000 1.257 26 G CA -0.660 44.044 45.100 -0.660 0.000 0.962 26 G HN 0.674 nan 8.290 nan 0.000 0.483 27 Y N 0.087 120.407 120.300 0.034 0.000 2.512 27 Y HA 0.552 5.117 4.550 0.025 0.000 0.348 27 Y C -0.219 175.989 175.900 0.513 0.000 0.990 27 Y CA -0.827 57.509 58.100 0.394 0.000 1.033 27 Y CB 2.934 41.600 38.460 0.344 0.000 1.259 27 Y HN 0.380 nan 8.280 nan 0.000 0.461 28 V N 4.198 124.504 119.914 0.654 0.000 2.378 28 V HA 0.307 4.441 4.120 0.024 0.000 0.288 28 V C -0.312 176.048 176.094 0.443 0.000 1.016 28 V CA -0.753 61.797 62.300 0.417 0.000 0.840 28 V CB 0.916 32.863 31.823 0.208 0.000 0.994 28 V HN 0.979 nan 8.190 nan 0.000 0.431 29 D N 3.336 123.957 120.400 0.368 0.000 3.608 29 D HA -0.233 4.422 4.640 0.024 0.000 0.152 29 D C 0.471 177.005 176.300 0.390 0.000 0.971 29 D CA 1.713 55.906 54.000 0.322 0.000 1.072 29 D CB -0.247 40.761 40.800 0.347 0.000 0.507 29 D HN 0.692 nan 8.370 nan 0.000 0.520 30 D N 0.723 121.381 120.400 0.430 0.000 2.395 30 D HA 0.141 4.795 4.640 0.024 0.000 0.226 30 D C -0.278 176.491 176.300 0.782 0.000 1.146 30 D CA 0.443 54.765 54.000 0.536 0.000 0.830 30 D CB 0.113 41.117 40.800 0.340 0.000 0.958 30 D HN 0.044 nan 8.370 nan 0.000 0.501 31 T N 0.904 115.880 114.554 0.703 0.000 2.791 31 T HA 0.165 4.529 4.350 0.024 0.000 0.288 31 T C -0.004 174.848 174.700 0.253 0.000 0.999 31 T CA -0.556 61.834 62.100 0.484 0.000 0.952 31 T CB 2.449 71.600 68.868 0.472 0.000 0.938 31 T HN -0.035 nan 8.240 nan 0.000 0.444 32 Q N 2.501 122.163 119.800 -0.230 0.000 2.327 32 Q HA 0.326 4.680 4.340 0.024 0.000 0.254 32 Q C -0.242 175.640 176.000 -0.196 0.000 0.952 32 Q CA -0.182 55.181 55.803 -0.734 0.000 0.884 32 Q CB 0.380 28.562 28.738 -0.927 0.000 1.224 32 Q HN 0.825 nan 8.270 nan 0.000 0.422 33 F N 1.864 121.616 119.950 -0.329 0.000 2.880 33 F HA 0.322 4.862 4.527 0.022 0.000 0.346 33 F C -0.624 175.062 175.800 -0.190 0.000 1.054 33 F CA -0.468 57.310 58.000 -0.370 0.000 1.151 33 F CB 0.307 38.951 39.000 -0.594 0.000 1.066 33 F HN 0.177 nan 8.300 nan 0.000 0.566 34 V N 0.204 119.746 119.914 -0.619 0.000 3.147 34 V HA 0.839 4.973 4.120 0.024 0.000 0.306 34 V C -0.916 175.075 176.094 -0.172 0.000 1.209 34 V CA -1.191 60.958 62.300 -0.252 0.000 1.023 34 V CB 2.000 33.733 31.823 -0.150 0.000 1.059 34 V HN 0.598 nan 8.190 nan 0.000 0.435 35 R N 1.797 122.291 120.500 -0.010 0.000 2.710 35 R HA 0.875 5.229 4.340 0.024 0.000 0.270 35 R C -2.308 174.033 176.300 0.068 0.000 1.021 35 R CA -0.688 55.390 56.100 -0.037 0.000 0.889 35 R CB 2.283 32.536 30.300 -0.078 0.000 1.243 35 R HN 1.096 nan 8.270 nan 0.000 0.464 36 F N 1.310 121.147 119.950 -0.189 0.000 2.604 36 F HA 0.424 4.965 4.527 0.022 0.000 0.316 36 F C -2.042 173.676 175.800 -0.136 0.000 1.136 36 F CA -0.599 57.322 58.000 -0.132 0.000 0.989 36 F CB 2.428 41.293 39.000 -0.226 0.000 1.258 36 F HN 0.728 nan 8.300 nan 0.000 0.451 37 D N 2.705 122.694 120.400 -0.685 0.000 2.686 37 D HA 0.212 4.867 4.640 0.024 0.000 0.249 37 D C 0.442 176.429 176.300 -0.522 0.000 1.260 37 D CA 0.086 53.851 54.000 -0.393 0.000 0.910 37 D CB 2.130 42.781 40.800 -0.248 0.000 1.323 37 D HN 0.512 nan 8.370 nan 0.000 0.561 38 S N 2.361 117.969 115.700 -0.154 0.000 2.469 38 S HA -0.142 4.343 4.470 0.024 0.000 0.238 38 S C 0.983 175.550 174.600 -0.054 0.000 0.998 38 S CA 0.741 58.935 58.200 -0.011 0.000 0.957 38 S CB 0.105 63.463 63.200 0.263 0.000 0.764 38 S HN 0.368 nan 8.310 nan 0.000 0.514 39 D N 1.970 122.324 120.400 -0.077 0.000 2.349 39 D HA 0.404 5.059 4.640 0.024 0.000 0.215 39 D C 0.899 177.145 176.300 -0.088 0.000 1.016 39 D CA 0.470 54.434 54.000 -0.060 0.000 0.870 39 D CB -0.034 40.738 40.800 -0.047 0.000 0.917 39 D HN 0.606 nan 8.370 nan 0.000 0.524 40 A N 0.435 123.167 122.820 -0.146 0.000 2.507 40 A HA 0.376 4.711 4.320 0.024 0.000 0.235 40 A C 1.733 179.259 177.584 -0.098 0.000 1.070 40 A CA 0.469 52.422 52.037 -0.140 0.000 0.768 40 A CB 0.387 19.264 19.000 -0.205 0.000 1.011 40 A HN 0.163 nan 8.150 nan 0.000 0.502 41 A N 1.216 123.990 122.820 -0.077 0.000 1.917 41 A HA 0.051 4.385 4.320 0.024 0.000 0.219 41 A C 1.274 178.829 177.584 -0.049 0.000 1.182 41 A CA 2.063 54.068 52.037 -0.053 0.000 0.633 41 A CB -0.326 18.646 19.000 -0.047 0.000 0.819 41 A HN 0.968 nan 8.150 nan 0.000 0.448 42 S N 0.614 116.276 115.700 -0.062 0.000 2.259 42 S HA 0.423 4.907 4.470 0.024 0.000 0.181 42 S C -2.915 171.641 174.600 -0.073 0.000 1.589 42 S CA -1.015 57.158 58.200 -0.046 0.000 1.234 42 S CB 1.009 64.191 63.200 -0.030 0.000 1.119 42 S HN 0.135 nan 8.310 nan 0.000 0.458 43 P HA 0.004 nan 4.420 nan 0.000 0.251 43 P C -0.172 177.101 177.300 -0.045 0.000 1.154 43 P CA 0.632 63.590 63.100 -0.237 0.000 0.805 43 P CB -0.026 31.585 31.700 -0.147 0.000 0.759 44 R N 0.426 120.876 120.500 -0.083 0.000 2.680 44 R HA 0.550 4.904 4.340 0.024 0.000 0.269 44 R C -1.156 175.325 176.300 0.301 0.000 1.026 44 R CA -0.902 55.326 56.100 0.214 0.000 0.889 44 R CB 0.270 30.641 30.300 0.118 0.000 1.241 44 R HN 0.020 nan 8.270 nan 0.000 0.463 45 T N 2.032 116.910 114.554 0.540 0.000 2.870 45 T HA 0.139 4.503 4.350 0.024 0.000 0.300 45 T C -0.458 174.450 174.700 0.347 0.000 0.989 45 T CA -0.012 62.442 62.100 0.589 0.000 1.139 45 T CB 0.490 69.795 68.868 0.729 0.000 0.920 45 T HN 0.436 nan 8.240 nan 0.000 0.537 46 E N 3.776 124.101 120.200 0.209 0.000 2.256 46 E HA 0.365 4.730 4.350 0.024 0.000 0.267 46 E C -2.495 174.124 176.600 0.032 0.000 0.892 46 E CA -2.480 53.895 56.400 -0.042 0.000 0.775 46 E CB 1.827 31.476 29.700 -0.085 0.000 1.207 46 E HN 0.358 nan 8.360 nan 0.000 0.420 47 P HA 0.172 nan 4.420 nan 0.000 0.279 47 P C -0.286 176.980 177.300 -0.057 0.000 1.239 47 P CA -0.359 62.770 63.100 0.048 0.000 0.789 47 P CB 1.081 32.753 31.700 -0.046 0.000 0.933 48 R N 0.700 121.149 120.500 -0.086 0.000 2.549 48 R HA 0.502 4.856 4.340 0.024 0.000 0.361 48 R C -0.019 176.164 176.300 -0.196 0.000 0.969 48 R CA -0.274 55.740 56.100 -0.143 0.000 1.158 48 R CB 0.748 30.951 30.300 -0.162 0.000 1.456 48 R HN 0.569 nan 8.270 nan 0.000 0.540 49 A N 0.806 123.449 122.820 -0.296 0.000 2.486 49 A HA 0.615 4.950 4.320 0.024 0.000 0.300 49 A C -2.312 174.978 177.584 -0.489 0.000 1.048 49 A CA -1.218 50.532 52.037 -0.479 0.000 0.696 49 A CB 2.010 20.454 19.000 -0.928 0.000 1.278 49 A HN -0.189 nan 8.150 nan 0.000 0.405 50 P HA -0.145 nan 4.420 nan 0.000 0.215 50 P C 1.352 178.609 177.300 -0.071 0.000 1.153 50 P CA 1.690 64.710 63.100 -0.132 0.000 0.853 50 P CB -0.043 31.647 31.700 -0.016 0.000 0.788 51 W N -1.284 120.041 121.300 0.042 0.000 2.611 51 W HA 0.059 4.732 4.660 0.023 0.000 0.251 51 W C 1.114 177.669 176.519 0.059 0.000 1.265 51 W CA -0.001 57.367 57.345 0.038 0.000 1.295 51 W CB -1.211 28.254 29.460 0.008 0.000 1.129 51 W HN -0.044 nan 8.180 nan 0.000 0.630 52 I N 1.458 121.939 120.570 -0.149 0.000 3.603 52 I HA -0.008 4.177 4.170 0.024 0.000 0.297 52 I C 2.145 178.410 176.117 0.247 0.000 1.269 52 I CA 0.751 62.061 61.300 0.016 0.000 1.361 52 I CB -0.241 37.678 38.000 -0.135 0.000 1.063 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N 0.418 120.729 120.200 0.186 0.000 2.209 53 E HA -0.291 4.074 4.350 0.024 0.000 0.196 53 E C 1.835 178.598 176.600 0.272 0.000 0.993 53 E CA 1.346 57.888 56.400 0.235 0.000 0.819 53 E CB -0.161 29.588 29.700 0.083 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.967 120.894 119.800 0.212 0.000 2.437 54 Q HA -0.056 4.299 4.340 0.024 0.000 0.210 54 Q C 0.115 176.234 176.000 0.199 0.000 0.972 54 Q CA 0.569 56.481 55.803 0.182 0.000 0.903 54 Q CB -0.009 28.816 28.738 0.145 0.000 0.967 54 Q HN 0.048 nan 8.270 nan 0.000 0.486 55 E N 1.858 122.182 120.200 0.208 0.000 2.392 55 E HA 0.174 4.538 4.350 0.024 0.000 0.264 55 E C 0.245 177.034 176.600 0.315 0.000 1.024 55 E CA 0.497 56.940 56.400 0.071 0.000 0.903 55 E CB 0.733 30.106 29.700 -0.545 0.000 0.963 55 E HN 0.362 nan 8.360 nan 0.000 0.432 56 G N 2.742 111.690 108.800 0.246 0.000 2.616 56 G HA2 0.183 4.157 3.960 0.024 0.000 0.268 56 G HA3 0.183 4.157 3.960 0.024 0.000 0.268 56 G C -1.576 173.581 174.900 0.428 0.000 1.213 56 G CA -1.050 44.237 45.100 0.312 0.000 0.926 56 G HN 0.283 nan 8.290 nan 0.000 0.523 57 P HA -0.142 nan 4.420 nan 0.000 0.216 57 P C 1.430 178.908 177.300 0.298 0.000 1.154 57 P CA 1.443 64.759 63.100 0.360 0.000 0.865 57 P CB 0.237 32.067 31.700 0.217 0.000 0.789 58 E N -2.132 118.198 120.200 0.217 0.000 2.110 58 E HA -0.212 4.152 4.350 0.024 0.000 0.193 58 E C 1.928 178.597 176.600 0.114 0.000 0.988 58 E CA 0.937 57.427 56.400 0.149 0.000 0.804 58 E CB -0.936 28.843 29.700 0.132 0.000 0.745 58 E HN 0.372 nan 8.360 nan 0.000 0.458 59 Y N -0.651 119.638 120.300 -0.019 0.000 2.145 59 Y HA -0.248 4.315 4.550 0.022 0.000 0.286 59 Y C 1.570 177.303 175.900 -0.278 0.000 1.145 59 Y CA 1.673 59.645 58.100 -0.214 0.000 1.148 59 Y CB -0.361 37.899 38.460 -0.333 0.000 0.981 59 Y HN 0.068 nan 8.280 nan 0.000 0.507 60 W N 0.955 122.371 121.300 0.193 0.000 2.358 60 W HA -0.170 4.500 4.660 0.018 0.000 0.303 60 W C 2.149 178.664 176.519 -0.008 0.000 1.208 60 W CA 1.172 58.573 57.345 0.094 0.000 1.274 60 W CB -0.383 29.185 29.460 0.180 0.000 1.138 60 W HN 0.060 nan 8.180 nan 0.000 0.515 61 D N -0.363 120.156 120.400 0.198 0.000 2.178 61 D HA -0.137 4.517 4.640 0.024 0.000 0.202 61 D C 2.015 178.292 176.300 -0.038 0.000 0.974 61 D CA 1.068 55.125 54.000 0.094 0.000 0.841 61 D CB -0.490 40.365 40.800 0.092 0.000 0.953 61 D HN 0.190 nan 8.370 nan 0.000 0.478 62 R N 0.800 121.226 120.500 -0.123 0.000 2.075 62 R HA -0.070 4.284 4.340 0.024 0.000 0.232 62 R C 1.912 177.993 176.300 -0.366 0.000 1.126 62 R CA 0.994 56.957 56.100 -0.228 0.000 0.963 62 R CB 0.025 30.166 30.300 -0.264 0.000 0.858 62 R HN 0.103 nan 8.270 nan 0.000 0.435 63 N N -0.459 117.967 118.700 -0.457 0.000 2.084 63 N HA -0.130 4.624 4.740 0.024 0.000 0.190 63 N C 1.537 176.738 175.510 -0.516 0.000 1.030 63 N CA 2.074 54.763 53.050 -0.601 0.000 0.849 63 N CB -0.222 38.013 38.487 -0.420 0.000 1.012 63 N HN 0.268 nan 8.380 nan 0.000 0.423 64 T N 1.323 115.803 114.554 -0.123 0.000 2.788 64 T HA -0.178 4.187 4.350 0.024 0.000 0.268 64 T C 1.908 176.527 174.700 -0.135 0.000 1.044 64 T CA 1.063 63.179 62.100 0.026 0.000 1.139 64 T CB -0.156 68.831 68.868 0.199 0.000 0.867 64 T HN 0.363 nan 8.240 nan 0.000 0.454 65 Q N 0.319 120.016 119.800 -0.172 0.000 2.084 65 Q HA -0.074 4.281 4.340 0.024 0.000 0.202 65 Q C 2.307 178.137 176.000 -0.285 0.000 0.978 65 Q CA 1.288 56.986 55.803 -0.175 0.000 0.844 65 Q CB -0.276 28.374 28.738 -0.147 0.000 0.898 65 Q HN 0.524 nan 8.270 nan 0.000 0.426 66 I N 0.178 120.489 120.570 -0.433 0.000 2.163 66 I HA -0.278 3.906 4.170 0.024 0.000 0.243 66 I C 1.810 177.611 176.117 -0.527 0.000 1.085 66 I CA 1.129 62.118 61.300 -0.518 0.000 1.347 66 I CB -0.258 37.312 38.000 -0.717 0.000 1.044 66 I HN 0.209 nan 8.210 nan 0.000 0.408 67 F N 1.021 120.658 119.950 -0.522 0.000 2.259 67 F HA -0.092 4.449 4.527 0.023 0.000 0.298 67 F C 2.406 177.652 175.800 -0.923 0.000 1.088 67 F CA 0.966 58.439 58.000 -0.878 0.000 1.358 67 F CB -0.887 37.266 39.000 -1.411 0.000 1.040 67 F HN -0.076 nan 8.300 nan 0.000 0.505 68 K N -0.361 119.776 120.400 -0.438 0.000 2.057 68 K HA -0.104 4.230 4.320 0.024 0.000 0.206 68 K C 2.001 178.481 176.600 -0.199 0.000 1.050 68 K CA 1.791 57.975 56.287 -0.172 0.000 0.935 68 K CB -0.505 31.987 32.500 -0.014 0.000 0.715 68 K HN 0.174 nan 8.250 nan 0.000 0.439 69 T N 1.347 115.764 114.554 -0.229 0.000 2.777 69 T HA -0.087 4.277 4.350 0.024 0.000 0.266 69 T C 1.603 176.154 174.700 -0.247 0.000 1.040 69 T CA 0.978 62.960 62.100 -0.197 0.000 1.141 69 T CB -0.197 68.561 68.868 -0.183 0.000 0.868 69 T HN 0.220 nan 8.240 nan 0.000 0.444 70 N N 0.702 119.184 118.700 -0.363 0.000 2.166 70 N HA -0.091 4.664 4.740 0.024 0.000 0.186 70 N C 1.982 177.158 175.510 -0.556 0.000 1.019 70 N CA 1.333 54.133 53.050 -0.417 0.000 0.856 70 N CB -0.320 37.815 38.487 -0.587 0.000 0.993 70 N HN 0.353 nan 8.380 nan 0.000 0.426 71 T N 1.872 115.982 114.554 -0.740 0.000 2.684 71 T HA -0.129 4.235 4.350 0.024 0.000 0.267 71 T C 1.870 176.510 174.700 -0.100 0.000 1.036 71 T CA 1.104 62.954 62.100 -0.416 0.000 1.148 71 T CB -0.103 68.709 68.868 -0.094 0.000 0.863 71 T HN 0.260 nan 8.240 nan 0.000 0.436 72 Q N 0.596 120.338 119.800 -0.097 0.000 2.079 72 Q HA -0.034 4.321 4.340 0.024 0.000 0.200 72 Q C 2.621 178.597 176.000 -0.040 0.000 0.974 72 Q CA 1.362 57.141 55.803 -0.040 0.000 0.840 72 Q CB -1.060 27.650 28.738 -0.047 0.000 0.898 72 Q HN 0.492 nan 8.270 nan 0.000 0.430 73 T N 0.431 114.932 114.554 -0.087 0.000 2.821 73 T HA -0.117 4.247 4.350 0.024 0.000 0.267 73 T C 1.474 176.104 174.700 -0.118 0.000 1.046 73 T CA 0.954 62.983 62.100 -0.118 0.000 1.139 73 T CB -0.353 68.404 68.868 -0.186 0.000 0.871 73 T HN 0.273 nan 8.240 nan 0.000 0.454 74 Y N 1.259 121.544 120.300 -0.026 0.000 2.616 74 Y HA 0.059 4.623 4.550 0.024 0.000 0.296 74 Y C 2.461 178.404 175.900 0.071 0.000 1.154 74 Y CA 0.439 58.584 58.100 0.074 0.000 1.325 74 Y CB -0.153 38.420 38.460 0.189 0.000 1.007 74 Y HN 0.086 nan 8.280 nan 0.000 0.542 75 R N -0.481 120.104 120.500 0.140 0.000 2.112 75 R HA -0.090 4.264 4.340 0.024 0.000 0.216 75 R C 2.063 178.388 176.300 0.043 0.000 1.080 75 R CA 0.977 57.139 56.100 0.103 0.000 0.996 75 R CB -0.087 30.258 30.300 0.075 0.000 0.902 75 R HN 0.367 nan 8.270 nan 0.000 0.449 76 E N 0.620 120.822 120.200 0.003 0.000 2.072 76 E HA -0.123 4.241 4.350 0.024 0.000 0.191 76 E C 1.578 178.137 176.600 -0.067 0.000 0.985 76 E CA 1.220 57.599 56.400 -0.036 0.000 0.801 76 E CB 0.182 29.854 29.700 -0.047 0.000 0.750 76 E HN 0.133 nan 8.360 nan 0.000 0.452 77 S N 0.836 116.497 115.700 -0.065 0.000 2.382 77 S HA -0.137 4.348 4.470 0.024 0.000 0.228 77 S C 1.969 176.505 174.600 -0.107 0.000 1.027 77 S CA 0.849 58.989 58.200 -0.099 0.000 0.991 77 S CB -0.198 62.945 63.200 -0.095 0.000 0.823 77 S HN 0.254 nan 8.310 nan 0.000 0.469 78 L N 0.921 122.150 121.223 0.010 0.000 2.046 78 L HA -0.089 4.265 4.340 0.024 0.000 0.208 78 L C 2.743 179.578 176.870 -0.060 0.000 1.077 78 L CA 1.193 56.055 54.840 0.037 0.000 0.747 78 L CB -0.370 41.775 42.059 0.143 0.000 0.896 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 R N -0.025 120.434 120.500 -0.068 0.000 2.073 79 R HA -0.146 4.209 4.340 0.024 0.000 0.234 79 R C 2.037 178.203 176.300 -0.223 0.000 1.134 79 R CA 1.833 57.874 56.100 -0.098 0.000 0.952 79 R CB -0.590 29.670 30.300 -0.066 0.000 0.850 79 R HN 0.544 nan 8.270 nan 0.000 0.433 80 N N 0.412 118.918 118.700 -0.323 0.000 2.043 80 N HA -0.180 4.575 4.740 0.024 0.000 0.193 80 N C 1.673 176.523 175.510 -1.100 0.000 1.037 80 N CA 0.901 53.570 53.050 -0.634 0.000 0.851 80 N CB -0.122 38.014 38.487 -0.584 0.000 1.027 80 N HN -0.003 nan 8.380 nan 0.000 0.422 81 L N 1.351 122.057 121.223 -0.863 0.000 2.083 81 L HA -0.083 4.272 4.340 0.024 0.000 0.209 81 L C 2.393 179.007 176.870 -0.426 0.000 1.083 81 L CA 1.265 55.622 54.840 -0.806 0.000 0.752 81 L CB -0.532 40.971 42.059 -0.927 0.000 0.899 81 L HN 0.128 nan 8.230 nan 0.000 0.433 82 R N -0.527 119.800 120.500 -0.289 0.000 2.091 82 R HA -0.169 4.186 4.340 0.024 0.000 0.238 82 R C 2.176 178.421 176.300 -0.090 0.000 1.136 82 R CA 1.531 57.553 56.100 -0.129 0.000 0.959 82 R CB -0.608 29.640 30.300 -0.087 0.000 0.856 82 R HN 0.468 nan 8.270 nan 0.000 0.437 83 G N -0.415 108.276 108.800 -0.183 0.000 2.402 83 G HA2 -0.245 3.730 3.960 0.024 0.000 0.216 83 G HA3 -0.245 3.730 3.960 0.024 0.000 0.216 83 G C 0.945 175.833 174.900 -0.019 0.000 1.162 83 G CA 0.470 45.509 45.100 -0.101 0.000 0.777 83 G HN 0.308 nan 8.290 nan 0.000 0.539 84 Y N -0.343 119.840 120.300 -0.195 0.000 2.315 84 Y HA -0.016 4.548 4.550 0.024 0.000 0.288 84 Y C 1.731 177.390 175.900 -0.402 0.000 1.154 84 Y CA -0.099 57.795 58.100 -0.343 0.000 1.229 84 Y CB -0.644 37.498 38.460 -0.529 0.000 0.980 84 Y HN 0.316 nan 8.280 nan 0.000 0.540 85 Y N -0.158 120.193 120.300 0.085 0.000 2.555 85 Y HA 0.193 4.758 4.550 0.024 0.000 0.259 85 Y C 0.360 176.289 175.900 0.049 0.000 1.179 85 Y CA -0.905 57.237 58.100 0.071 0.000 1.230 85 Y CB -0.497 38.015 38.460 0.087 0.000 1.146 85 Y HN 0.072 nan 8.280 nan 0.000 0.526 86 N N 1.242 120.023 118.700 0.134 0.000 2.727 86 N HA -0.236 4.518 4.740 0.024 0.000 0.249 86 N C -0.619 174.950 175.510 0.099 0.000 1.048 86 N CA 0.809 53.914 53.050 0.092 0.000 0.714 86 N CB -1.267 37.270 38.487 0.083 0.000 0.959 86 N HN 0.556 nan 8.380 nan 0.000 0.544 87 Q N 0.061 119.921 119.800 0.100 0.000 2.227 87 Q HA 0.445 4.799 4.340 0.024 0.000 0.245 87 Q C 0.665 176.716 176.000 0.083 0.000 0.926 87 Q CA -0.606 55.256 55.803 0.097 0.000 0.895 87 Q CB 1.084 29.863 28.738 0.069 0.000 1.230 87 Q HN 0.396 nan 8.270 nan 0.000 0.450 88 S N 0.331 116.092 115.700 0.102 0.000 2.600 88 S HA 0.043 4.527 4.470 0.024 0.000 0.265 88 S C 0.440 175.102 174.600 0.103 0.000 1.325 88 S CA -0.504 57.747 58.200 0.086 0.000 1.002 88 S CB 0.632 63.878 63.200 0.076 0.000 0.921 88 S HN 0.654 nan 8.310 nan 0.000 0.554 89 E N 0.450 120.695 120.200 0.075 0.000 2.502 89 E HA 0.095 4.460 4.350 0.024 0.000 0.194 89 E C 1.570 178.216 176.600 0.076 0.000 1.062 89 E CA 0.482 56.927 56.400 0.075 0.000 0.867 89 E CB -0.186 29.543 29.700 0.048 0.000 0.888 89 E HN 0.771 nan 8.360 nan 0.000 0.510 90 A N 1.482 124.346 122.820 0.072 0.000 2.132 90 A HA 0.183 4.517 4.320 0.024 0.000 0.213 90 A C 1.333 178.936 177.584 0.033 0.000 1.154 90 A CA 0.487 52.552 52.037 0.047 0.000 0.753 90 A CB 0.107 19.127 19.000 0.033 0.000 0.826 90 A HN 0.207 nan 8.150 nan 0.000 0.469 91 G N -0.670 108.168 108.800 0.063 0.000 2.451 91 G HA2 0.468 4.443 3.960 0.024 0.000 0.303 91 G HA3 0.468 4.443 3.960 0.024 0.000 0.303 91 G C -0.407 174.398 174.900 -0.158 0.000 1.166 91 G CA -0.172 44.887 45.100 -0.067 0.000 0.884 91 G HN 0.131 nan 8.290 nan 0.000 0.514 92 S N 0.019 115.530 115.700 -0.315 0.000 2.508 92 S HA 0.539 5.023 4.470 0.024 0.000 0.284 92 S C -0.681 173.599 174.600 -0.533 0.000 1.192 92 S CA -0.333 57.720 58.200 -0.246 0.000 1.070 92 S CB 0.882 63.992 63.200 -0.150 0.000 1.004 92 S HN 0.646 nan 8.310 nan 0.000 0.493 93 H N 0.411 119.468 119.070 -0.023 0.000 2.894 93 H HA 0.648 5.218 4.556 0.024 0.000 0.368 93 H C -0.779 174.521 175.328 -0.046 0.000 1.181 93 H CA -0.660 55.332 56.048 -0.093 0.000 1.146 93 H CB 1.237 30.972 29.762 -0.045 0.000 1.839 93 H HN 0.414 nan 8.280 nan 0.000 0.557 94 I N 2.168 122.740 120.570 0.003 0.000 2.582 94 I HA 0.340 4.524 4.170 0.024 0.000 0.292 94 I C -0.831 175.368 176.117 0.137 0.000 1.066 94 I CA -0.487 60.846 61.300 0.055 0.000 1.053 94 I CB 1.981 39.978 38.000 -0.005 0.000 1.241 94 I HN 0.289 nan 8.210 nan 0.000 0.421 95 I N 5.389 126.094 120.570 0.226 0.000 2.404 95 I HA 0.396 4.581 4.170 0.024 0.000 0.293 95 I C -0.595 175.646 176.117 0.206 0.000 0.992 95 I CA -0.494 60.983 61.300 0.295 0.000 1.149 95 I CB 1.893 40.134 38.000 0.402 0.000 1.315 95 I HN 0.515 nan 8.210 nan 0.000 0.446 96 Q N 5.412 125.344 119.800 0.220 0.000 2.365 96 Q HA 0.618 4.972 4.340 0.024 0.000 0.269 96 Q C -0.925 175.233 176.000 0.264 0.000 1.061 96 Q CA -0.905 55.012 55.803 0.191 0.000 0.816 96 Q CB 3.396 32.230 28.738 0.160 0.000 1.325 96 Q HN 0.460 nan 8.270 nan 0.000 0.446 97 R N 2.767 123.420 120.500 0.255 0.000 2.621 97 R HA 0.629 4.983 4.340 0.024 0.000 0.284 97 R C -1.644 174.733 176.300 0.129 0.000 0.998 97 R CA -0.472 55.791 56.100 0.271 0.000 0.895 97 R CB 1.385 31.912 30.300 0.379 0.000 1.195 97 R HN 0.791 nan 8.270 nan 0.000 0.450 98 M N 3.039 122.701 119.600 0.104 0.000 2.326 98 M HA 0.526 5.021 4.480 0.024 0.000 0.292 98 M C -1.767 174.533 176.300 0.000 0.000 1.081 98 M CA -0.941 54.267 55.300 -0.154 0.000 0.919 98 M CB 2.161 34.635 32.600 -0.209 0.000 1.634 98 M HN 0.619 nan 8.290 nan 0.000 0.451 99 Y N -0.117 120.079 120.300 -0.172 0.000 2.638 99 Y HA 1.007 5.571 4.550 0.023 0.000 0.335 99 Y C -0.565 175.390 175.900 0.091 0.000 1.155 99 Y CA -0.376 57.737 58.100 0.021 0.000 1.046 99 Y CB 1.385 39.885 38.460 0.065 0.000 1.303 99 Y HN 1.191 nan 8.280 nan 0.000 0.460 100 G N -0.595 108.426 108.800 0.369 0.000 2.327 100 G HA2 0.444 4.418 3.960 0.024 0.000 0.291 100 G HA3 0.444 4.418 3.960 0.024 0.000 0.291 100 G C -1.702 173.391 174.900 0.323 0.000 1.290 100 G CA -0.481 44.807 45.100 0.313 0.000 0.857 100 G HN 1.521 nan 8.290 nan 0.000 0.520 101 c N -0.616 118.134 118.600 0.250 0.000 2.561 101 c HA 0.898 5.482 4.570 0.024 0.000 0.319 101 c C -1.107 173.099 174.090 0.194 0.000 1.198 101 c CA -1.289 55.160 56.329 0.201 0.000 1.665 101 c CB 1.646 44.218 42.510 0.103 0.000 2.258 101 c HN 0.664 nan 8.230 nan 0.000 0.493 102 D N 1.698 122.205 120.400 0.179 0.000 2.256 102 D HA 0.685 5.340 4.640 0.024 0.000 0.246 102 D C -0.528 175.830 176.300 0.096 0.000 1.042 102 D CA -0.027 54.061 54.000 0.147 0.000 0.841 102 D CB 1.820 42.723 40.800 0.172 0.000 1.223 102 D HN 0.583 nan 8.370 nan 0.000 0.470 103 L N 0.926 122.204 121.223 0.093 0.000 2.342 103 L HA 0.674 5.028 4.340 0.024 0.000 0.271 103 L C 1.128 178.029 176.870 0.051 0.000 1.008 103 L CA -0.911 53.971 54.840 0.071 0.000 0.818 103 L CB 1.988 44.100 42.059 0.090 0.000 1.296 103 L HN 0.342 nan 8.230 nan 0.000 0.427 104 G N 0.608 109.427 108.800 0.031 0.000 2.531 104 G HA2 0.418 4.392 3.960 0.024 0.000 0.281 104 G HA3 0.418 4.392 3.960 0.024 0.000 0.281 104 G C -1.909 173.001 174.900 0.017 0.000 1.382 104 G CA -0.724 44.382 45.100 0.011 0.000 1.045 104 G HN 0.494 nan 8.290 nan 0.000 0.533 105 P HA 0.076 nan 4.420 nan 0.000 0.236 105 P C -0.366 176.946 177.300 0.020 0.000 1.177 105 P CA 0.640 63.749 63.100 0.016 0.000 0.773 105 P CB 0.230 31.928 31.700 -0.003 0.000 0.878 106 D N -0.051 120.354 120.400 0.010 0.000 2.514 106 D HA 0.318 4.973 4.640 0.024 0.000 0.267 106 D C 0.757 177.059 176.300 0.002 0.000 1.165 106 D CA -0.985 53.017 54.000 0.003 0.000 0.958 106 D CB -0.431 40.368 40.800 -0.003 0.000 0.992 106 D HN -0.040 nan 8.370 nan 0.000 0.506 107 G N 2.067 110.870 108.800 0.006 0.000 3.227 107 G HA2 0.056 4.031 3.960 0.024 0.000 0.235 107 G HA3 0.056 4.031 3.960 0.024 0.000 0.235 107 G C 0.106 175.003 174.900 -0.006 0.000 0.739 107 G CA 0.112 45.212 45.100 -0.000 0.000 1.073 107 G HN 0.710 nan 8.290 nan 0.000 0.352 108 R N -1.629 118.867 120.500 -0.007 0.000 7.771 108 R HA -0.102 4.253 4.340 0.024 0.000 0.230 108 R C -0.425 175.872 176.300 -0.004 0.000 0.850 108 R CA -0.732 55.361 56.100 -0.011 0.000 1.840 108 R CB -1.164 29.127 30.300 -0.014 0.000 1.212 108 R HN 1.276 nan 8.270 nan 0.000 0.912 109 L N 3.809 125.026 121.223 -0.009 0.000 2.700 109 L HA -0.072 4.282 4.340 0.024 0.000 0.276 109 L C 1.373 178.241 176.870 -0.004 0.000 1.200 109 L CA 0.638 55.475 54.840 -0.005 0.000 0.951 109 L CB 0.134 42.183 42.059 -0.018 0.000 1.226 109 L HN 0.629 nan 8.230 nan 0.000 0.489 110 L N 5.220 126.449 121.223 0.009 0.000 2.168 110 L HA 0.280 4.634 4.340 0.024 0.000 0.203 110 L C 0.820 177.685 176.870 -0.009 0.000 1.078 110 L CA 0.988 55.832 54.840 0.007 0.000 0.780 110 L CB -0.201 41.872 42.059 0.024 0.000 0.939 110 L HN 0.836 nan 8.230 nan 0.000 0.451 111 R N -1.490 119.004 120.500 -0.009 0.000 2.664 111 R HA 0.504 4.858 4.340 0.024 0.000 0.260 111 R C -1.174 175.059 176.300 -0.112 0.000 1.062 111 R CA -0.142 55.907 56.100 -0.085 0.000 0.902 111 R CB 0.742 30.979 30.300 -0.105 0.000 1.258 111 R HN 0.148 nan 8.270 nan 0.000 0.465 112 G N 1.961 110.639 108.800 -0.203 0.000 2.454 112 G HA2 0.597 4.571 3.960 0.024 0.000 0.329 112 G HA3 0.597 4.571 3.960 0.024 0.000 0.329 112 G C -1.291 173.415 174.900 -0.323 0.000 1.177 112 G CA -0.287 44.741 45.100 -0.121 0.000 0.951 112 G HN 0.554 nan 8.290 nan 0.000 0.485 113 H N -0.117 119.014 119.070 0.103 0.000 2.806 113 H HA 0.481 5.052 4.556 0.024 0.000 0.367 113 H C -1.686 173.749 175.328 0.178 0.000 1.136 113 H CA -0.537 55.578 56.048 0.113 0.000 1.178 113 H CB 3.039 32.859 29.762 0.097 0.000 1.718 113 H HN 0.611 nan 8.280 nan 0.000 0.540 114 D N 1.835 122.412 120.400 0.295 0.000 2.591 114 D HA 0.196 4.850 4.640 0.024 0.000 0.222 114 D C -1.325 175.176 176.300 0.336 0.000 1.360 114 D CA -0.257 53.933 54.000 0.317 0.000 0.967 114 D CB 1.391 42.353 40.800 0.270 0.000 1.456 114 D HN 0.427 nan 8.370 nan 0.000 0.588 115 Q N 1.441 121.436 119.800 0.325 0.000 2.389 115 Q HA 0.757 5.112 4.340 0.024 0.000 0.277 115 Q C -1.263 174.941 176.000 0.340 0.000 1.082 115 Q CA -1.050 54.946 55.803 0.322 0.000 0.810 115 Q CB 2.507 31.395 28.738 0.249 0.000 1.374 115 Q HN 0.324 nan 8.270 nan 0.000 0.422 116 S N 0.404 116.331 115.700 0.378 0.000 2.548 116 S HA 0.904 5.388 4.470 0.024 0.000 0.286 116 S C -1.387 173.438 174.600 0.376 0.000 1.098 116 S CA -0.702 57.737 58.200 0.398 0.000 0.930 116 S CB 1.858 65.359 63.200 0.500 0.000 1.070 116 S HN 0.665 nan 8.310 nan 0.000 0.480 117 A N 1.556 124.575 122.820 0.331 0.000 2.454 117 A HA 0.806 5.140 4.320 0.024 0.000 0.302 117 A C -2.091 175.671 177.584 0.298 0.000 1.079 117 A CA -0.539 51.682 52.037 0.307 0.000 0.731 117 A CB 1.230 20.361 19.000 0.218 0.000 1.299 117 A HN 0.756 nan 8.150 nan 0.000 0.413 118 Y N 1.085 121.451 120.300 0.108 0.000 2.331 118 Y HA 0.433 4.997 4.550 0.024 0.000 0.334 118 Y C -0.244 175.675 175.900 0.031 0.000 0.960 118 Y CA -0.948 57.159 58.100 0.013 0.000 1.130 118 Y CB 1.129 39.530 38.460 -0.098 0.000 1.164 118 Y HN 0.882 nan 8.280 nan 0.000 0.458 119 D N 4.508 124.692 120.400 -0.359 0.000 2.751 119 D HA -0.196 4.459 4.640 0.024 0.000 0.233 119 D C 1.199 177.433 176.300 -0.110 0.000 1.149 119 D CA 1.963 55.784 54.000 -0.299 0.000 0.682 119 D CB -1.147 39.388 40.800 -0.441 0.000 1.068 119 D HN 1.263 nan 8.370 nan 0.000 0.429 120 G N -0.858 107.928 108.800 -0.024 0.000 2.179 120 G HA2 -0.356 3.618 3.960 0.024 0.000 0.260 120 G HA3 -0.356 3.618 3.960 0.024 0.000 0.260 120 G C 0.266 175.197 174.900 0.052 0.000 0.977 120 G CA 0.696 45.807 45.100 0.018 0.000 0.641 120 G HN 0.480 nan 8.290 nan 0.000 0.533 121 K N 1.084 121.531 120.400 0.079 0.000 2.221 121 K HA 0.362 4.697 4.320 0.024 0.000 0.258 121 K C -0.525 176.190 176.600 0.191 0.000 0.944 121 K CA -0.954 55.401 56.287 0.114 0.000 0.823 121 K CB 1.283 33.841 32.500 0.098 0.000 1.113 121 K HN 0.141 nan 8.250 nan 0.000 0.431 122 D N 2.008 122.514 120.400 0.176 0.000 2.533 122 D HA -0.128 4.527 4.640 0.024 0.000 0.236 122 D C 0.023 176.492 176.300 0.283 0.000 1.137 122 D CA 1.019 55.147 54.000 0.213 0.000 0.867 122 D CB 0.569 41.463 40.800 0.158 0.000 1.170 122 D HN 0.551 nan 8.370 nan 0.000 0.474 123 Y N 3.014 123.416 120.300 0.169 0.000 2.569 123 Y HA 0.347 4.911 4.550 0.024 0.000 0.278 123 Y C 0.179 176.140 175.900 0.103 0.000 1.130 123 Y CA 0.079 58.274 58.100 0.158 0.000 1.280 123 Y CB 0.790 39.365 38.460 0.193 0.000 1.379 123 Y HN 0.413 nan 8.280 nan 0.000 0.508 124 I N 0.750 121.423 120.570 0.171 0.000 2.775 124 I HA 0.658 4.843 4.170 0.024 0.000 0.295 124 I C -1.849 174.458 176.117 0.316 0.000 1.287 124 I CA -0.937 60.408 61.300 0.076 0.000 1.029 124 I CB 1.996 39.889 38.000 -0.178 0.000 1.282 124 I HN 0.161 nan 8.210 nan 0.000 0.426 125 A N 6.053 129.100 122.820 0.379 0.000 2.515 125 A HA 0.699 5.033 4.320 0.024 0.000 0.298 125 A C -1.865 176.012 177.584 0.488 0.000 1.059 125 A CA -0.549 51.746 52.037 0.430 0.000 0.698 125 A CB 1.760 20.921 19.000 0.270 0.000 1.289 125 A HN 0.652 nan 8.150 nan 0.000 0.404 126 L N 1.797 123.217 121.223 0.329 0.000 2.331 126 L HA 0.345 4.700 4.340 0.024 0.000 0.278 126 L C 0.054 176.877 176.870 -0.078 0.000 1.106 126 L CA -0.160 54.600 54.840 -0.135 0.000 0.824 126 L CB 0.281 42.167 42.059 -0.288 0.000 1.142 126 L HN 0.708 nan 8.230 nan 0.000 0.443 127 N N 2.878 121.488 118.700 -0.151 0.000 2.399 127 N HA -0.022 4.733 4.740 0.024 0.000 0.250 127 N C 0.692 176.135 175.510 -0.112 0.000 1.272 127 N CA -0.054 52.945 53.050 -0.085 0.000 0.928 127 N CB 0.506 38.947 38.487 -0.078 0.000 1.158 127 N HN 0.737 nan 8.380 nan 0.000 0.463 128 E N 0.180 120.330 120.200 -0.083 0.000 2.267 128 E HA -0.222 4.143 4.350 0.024 0.000 0.197 128 E C 0.251 176.788 176.600 -0.105 0.000 0.998 128 E CA 1.197 57.535 56.400 -0.103 0.000 0.830 128 E CB 0.074 29.728 29.700 -0.077 0.000 0.751 128 E HN 0.553 nan 8.360 nan 0.000 0.491 129 D N 0.124 120.463 120.400 -0.101 0.000 2.371 129 D HA -0.165 4.489 4.640 0.024 0.000 0.221 129 D C 1.034 177.262 176.300 -0.121 0.000 0.986 129 D CA 0.352 54.294 54.000 -0.096 0.000 0.899 129 D CB -0.409 40.342 40.800 -0.083 0.000 0.902 129 D HN 0.378 nan 8.370 nan 0.000 0.530 130 L N -0.260 120.867 121.223 -0.161 0.000 4.001 130 L HA -0.282 4.072 4.340 0.024 0.000 0.413 130 L C 0.824 177.562 176.870 -0.220 0.000 1.185 130 L CA 0.710 55.435 54.840 -0.191 0.000 0.963 130 L CB -2.605 39.380 42.059 -0.123 0.000 1.976 130 L HN 0.386 nan 8.230 nan 0.000 0.939 131 S N -3.650 111.904 115.700 -0.243 0.000 2.648 131 S HA 0.233 4.718 4.470 0.024 0.000 0.270 131 S C 0.474 174.911 174.600 -0.272 0.000 1.082 131 S CA 0.283 58.357 58.200 -0.211 0.000 1.116 131 S CB 0.921 64.052 63.200 -0.114 0.000 1.040 131 S HN 0.474 nan 8.310 nan 0.000 0.572 132 S N -0.212 115.295 115.700 -0.322 0.000 2.638 132 S HA 0.822 5.307 4.470 0.024 0.000 0.302 132 S C -1.428 172.937 174.600 -0.391 0.000 1.096 132 S CA -0.913 57.127 58.200 -0.266 0.000 0.953 132 S CB 0.822 63.971 63.200 -0.086 0.000 1.107 132 S HN 0.476 nan 8.310 nan 0.000 0.503 133 W N 0.118 121.448 121.300 0.049 0.000 2.647 133 W HA 0.615 5.289 4.660 0.023 0.000 0.353 133 W C -0.383 176.147 176.519 0.019 0.000 1.080 133 W CA -0.630 56.749 57.345 0.056 0.000 1.208 133 W CB 1.964 31.466 29.460 0.071 0.000 1.396 133 W HN 0.556 nan 8.180 nan 0.000 0.573 134 T N 2.295 117.024 114.554 0.292 0.000 2.833 134 T HA 0.601 4.965 4.350 0.024 0.000 0.297 134 T C -0.421 174.338 174.700 0.098 0.000 1.015 134 T CA -0.458 61.730 62.100 0.147 0.000 0.963 134 T CB 0.540 69.474 68.868 0.111 0.000 0.955 134 T HN 0.488 nan 8.240 nan 0.000 0.449 135 A N 2.183 125.006 122.820 0.006 0.000 2.301 135 A HA 0.777 5.112 4.320 0.024 0.000 0.312 135 A C 1.378 178.900 177.584 -0.103 0.000 1.182 135 A CA -0.456 51.502 52.037 -0.132 0.000 0.826 135 A CB 0.539 19.411 19.000 -0.213 0.000 1.134 135 A HN 0.930 nan 8.150 nan 0.000 0.501 136 A N 2.047 124.789 122.820 -0.130 0.000 1.929 136 A HA 0.262 4.596 4.320 0.024 0.000 0.216 136 A C 0.710 178.278 177.584 -0.026 0.000 1.176 136 A CA 1.902 53.918 52.037 -0.035 0.000 0.628 136 A CB -0.393 18.625 19.000 0.031 0.000 0.816 136 A HN 0.962 nan 8.150 nan 0.000 0.444 137 D N -4.895 115.457 120.400 -0.079 0.000 2.825 137 D HA 0.255 4.910 4.640 0.024 0.000 0.327 137 D C 0.654 176.879 176.300 -0.125 0.000 1.277 137 D CA 0.280 54.255 54.000 -0.041 0.000 0.950 137 D CB -0.188 40.657 40.800 0.074 0.000 1.438 137 D HN -0.018 nan 8.370 nan 0.000 0.526 138 T N -3.151 111.341 114.554 -0.104 0.000 2.929 138 T HA 0.004 4.368 4.350 0.024 0.000 0.271 138 T C 1.788 176.319 174.700 -0.280 0.000 1.085 138 T CA 1.332 63.333 62.100 -0.166 0.000 1.125 138 T CB -0.595 68.201 68.868 -0.121 0.000 0.874 138 T HN 0.557 nan 8.240 nan 0.000 0.494 139 A N 1.935 124.573 122.820 -0.304 0.000 1.854 139 A HA 0.466 4.800 4.320 0.024 0.000 0.214 139 A C 2.833 180.125 177.584 -0.486 0.000 1.192 139 A CA 1.473 53.225 52.037 -0.474 0.000 0.611 139 A CB -1.401 17.197 19.000 -0.671 0.000 0.832 139 A HN 0.715 nan 8.150 nan 0.000 0.442 140 A N -0.634 121.869 122.820 -0.528 0.000 2.019 140 A HA -0.202 4.133 4.320 0.024 0.000 0.219 140 A C 2.033 179.249 177.584 -0.614 0.000 1.164 140 A CA 1.609 53.083 52.037 -0.939 0.000 0.644 140 A CB -0.557 17.763 19.000 -1.134 0.000 0.805 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 Q N -0.626 118.908 119.800 -0.443 0.000 2.226 141 Q HA -0.121 4.233 4.340 0.024 0.000 0.204 141 Q C 1.788 177.557 176.000 -0.385 0.000 0.975 141 Q CA 1.048 56.645 55.803 -0.344 0.000 0.866 141 Q CB -0.222 28.368 28.738 -0.246 0.000 0.915 141 Q HN 0.627 nan 8.270 nan 0.000 0.440 142 I N 0.274 120.543 120.570 -0.502 0.000 2.202 142 I HA -0.195 3.989 4.170 0.024 0.000 0.242 142 I C 2.136 177.965 176.117 -0.480 0.000 1.091 142 I CA 1.445 62.425 61.300 -0.533 0.000 1.368 142 I CB -1.556 35.893 38.000 -0.919 0.000 1.058 142 I HN 0.158 nan 8.210 nan 0.000 0.410 143 T N 0.667 114.892 114.554 -0.549 0.000 2.720 143 T HA -0.265 4.099 4.350 0.024 0.000 0.268 143 T C 1.872 176.046 174.700 -0.877 0.000 1.037 143 T CA 1.668 63.351 62.100 -0.694 0.000 1.144 143 T CB -0.278 68.137 68.868 -0.754 0.000 0.864 143 T HN 0.387 nan 8.240 nan 0.000 0.444 144 Q N 0.789 120.166 119.800 -0.704 0.000 2.061 144 Q HA -0.171 4.184 4.340 0.024 0.000 0.204 144 Q C 2.497 178.316 176.000 -0.302 0.000 0.984 144 Q CA 1.457 56.921 55.803 -0.564 0.000 0.846 144 Q CB -0.053 28.483 28.738 -0.337 0.000 0.902 144 Q HN 0.456 nan 8.270 nan 0.000 0.421 145 R N 0.079 120.438 120.500 -0.234 0.000 2.096 145 R HA -0.115 4.240 4.340 0.024 0.000 0.235 145 R C 2.401 178.658 176.300 -0.071 0.000 1.127 145 R CA 1.509 57.538 56.100 -0.118 0.000 0.968 145 R CB -0.122 30.103 30.300 -0.126 0.000 0.861 145 R HN 0.230 nan 8.270 nan 0.000 0.440 146 K N -0.455 119.876 120.400 -0.116 0.000 2.057 146 K HA -0.158 4.177 4.320 0.024 0.000 0.207 146 K C 1.841 178.543 176.600 0.170 0.000 1.049 146 K CA 1.247 57.535 56.287 0.002 0.000 0.931 146 K CB -0.057 32.435 32.500 -0.012 0.000 0.714 146 K HN 0.209 nan 8.250 nan 0.000 0.440 147 W N 1.763 122.953 121.300 -0.184 0.000 2.436 147 W HA -0.048 4.627 4.660 0.025 0.000 0.284 147 W C 1.686 178.200 176.519 -0.009 0.000 1.225 147 W CA 0.540 57.782 57.345 -0.173 0.000 1.271 147 W CB -0.567 28.603 29.460 -0.484 0.000 1.114 147 W HN 0.207 nan 8.180 nan 0.000 0.559 148 E N -0.130 120.205 120.200 0.225 0.000 2.107 148 E HA -0.087 4.277 4.350 0.024 0.000 0.191 148 E C 2.300 178.983 176.600 0.139 0.000 0.982 148 E CA 1.270 57.804 56.400 0.224 0.000 0.809 148 E CB -0.379 29.427 29.700 0.176 0.000 0.756 148 E HN 0.108 nan 8.360 nan 0.000 0.459 149 A N 1.114 123.993 122.820 0.098 0.000 2.066 149 A HA 0.059 4.393 4.320 0.024 0.000 0.218 149 A C 2.131 179.752 177.584 0.062 0.000 1.157 149 A CA 1.293 53.369 52.037 0.064 0.000 0.670 149 A CB -0.125 18.900 19.000 0.041 0.000 0.804 149 A HN 0.234 nan 8.150 nan 0.000 0.453 150 A N -1.302 121.565 122.820 0.080 0.000 2.423 150 A HA 0.418 4.752 4.320 0.024 0.000 0.246 150 A C 0.944 178.550 177.584 0.036 0.000 1.278 150 A CA 0.093 52.157 52.037 0.045 0.000 0.903 150 A CB -0.286 18.732 19.000 0.031 0.000 0.997 150 A HN 0.440 nan 8.150 nan 0.000 0.510 151 R N -1.518 119.027 120.500 0.076 0.000 3.516 151 R HA -0.173 4.181 4.340 0.024 0.000 0.271 151 R C 0.758 177.099 176.300 0.068 0.000 1.098 151 R CA 0.499 56.645 56.100 0.076 0.000 0.732 151 R CB -2.489 27.833 30.300 0.037 0.000 1.152 151 R HN 0.339 nan 8.270 nan 0.000 0.455 152 V N -0.272 119.699 119.914 0.096 0.000 2.343 152 V HA -0.319 3.815 4.120 0.024 0.000 0.247 152 V C 2.643 178.831 176.094 0.157 0.000 1.051 152 V CA 2.402 64.719 62.300 0.028 0.000 1.036 152 V CB -0.504 31.214 31.823 -0.176 0.000 0.654 152 V HN 0.687 nan 8.190 nan 0.000 0.451 153 A N -0.143 122.876 122.820 0.332 0.000 1.902 153 A HA -0.235 4.099 4.320 0.024 0.000 0.217 153 A C 2.103 179.679 177.584 -0.014 0.000 1.181 153 A CA 1.952 54.030 52.037 0.069 0.000 0.623 153 A CB -0.483 18.439 19.000 -0.130 0.000 0.818 153 A HN 0.571 nan 8.150 nan 0.000 0.443 154 E N 0.086 120.299 120.200 0.022 0.000 2.110 154 E HA -0.194 4.171 4.350 0.024 0.000 0.193 154 E C 2.234 178.835 176.600 0.002 0.000 0.988 154 E CA 1.616 58.017 56.400 0.002 0.000 0.804 154 E CB -0.246 29.463 29.700 0.014 0.000 0.745 154 E HN 0.767 nan 8.360 nan 0.000 0.458 155 Q N -0.275 119.525 119.800 0.001 0.000 2.083 155 Q HA -0.094 4.260 4.340 0.024 0.000 0.198 155 Q C 2.106 178.112 176.000 0.010 0.000 0.969 155 Q CA 0.734 56.533 55.803 -0.008 0.000 0.838 155 Q CB -0.113 28.597 28.738 -0.046 0.000 0.900 155 Q HN 0.190 nan 8.270 nan 0.000 0.436 156 L N 1.273 122.492 121.223 -0.007 0.000 2.046 156 L HA -0.164 4.190 4.340 0.024 0.000 0.208 156 L C 2.393 179.308 176.870 0.074 0.000 1.077 156 L CA 1.761 56.615 54.840 0.023 0.000 0.747 156 L CB -0.509 41.539 42.059 -0.019 0.000 0.896 156 L HN 0.073 nan 8.230 nan 0.000 0.432 157 R N -0.585 119.920 120.500 0.009 0.000 2.083 157 R HA -0.174 4.180 4.340 0.024 0.000 0.237 157 R C 2.141 178.455 176.300 0.024 0.000 1.137 157 R CA 1.514 57.612 56.100 -0.003 0.000 0.951 157 R CB -0.405 29.872 30.300 -0.038 0.000 0.851 157 R HN 0.455 nan 8.270 nan 0.000 0.434 158 A N 0.189 123.033 122.820 0.039 0.000 1.908 158 A HA -0.236 4.098 4.320 0.024 0.000 0.218 158 A C 2.032 179.668 177.584 0.086 0.000 1.181 158 A CA 1.500 53.565 52.037 0.048 0.000 0.627 158 A CB -0.892 18.136 19.000 0.046 0.000 0.818 158 A HN 0.673 nan 8.150 nan 0.000 0.445 159 Y N 0.450 120.750 120.300 -0.000 0.000 2.133 159 Y HA -0.106 4.457 4.550 0.023 0.000 0.287 159 Y C 1.915 177.853 175.900 0.065 0.000 1.134 159 Y CA 1.774 59.890 58.100 0.027 0.000 1.133 159 Y CB -0.433 38.024 38.460 -0.006 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.239 121.414 121.223 -0.081 0.000 2.042 160 L HA -0.215 4.140 4.340 0.024 0.000 0.210 160 L C 2.219 179.014 176.870 -0.125 0.000 1.076 160 L CA 1.969 56.719 54.840 -0.150 0.000 0.749 160 L CB -0.533 41.541 42.059 0.025 0.000 0.893 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.602 119.558 120.200 -0.067 0.000 2.371 161 E HA -0.015 4.349 4.350 0.024 0.000 0.194 161 E C 1.676 178.246 176.600 -0.050 0.000 1.012 161 E CA 0.536 56.907 56.400 -0.049 0.000 0.860 161 E CB 0.159 29.841 29.700 -0.029 0.000 0.811 161 E HN 0.556 nan 8.360 nan 0.000 0.502 162 G N 0.834 109.599 108.800 -0.059 0.000 2.583 162 G HA2 0.045 4.019 3.960 0.024 0.000 0.214 162 G HA3 0.045 4.019 3.960 0.024 0.000 0.214 162 G C 1.224 176.109 174.900 -0.025 0.000 2.072 162 G CA -0.372 44.711 45.100 -0.027 0.000 0.745 162 G HN -0.025 nan 8.290 nan 0.000 0.762 163 L N 0.272 121.513 121.223 0.030 0.000 2.043 163 L HA -0.180 4.174 4.340 0.024 0.000 0.212 163 L C 3.007 179.936 176.870 0.098 0.000 1.075 163 L CA 1.192 56.139 54.840 0.178 0.000 0.752 163 L CB -0.515 41.737 42.059 0.321 0.000 0.891 163 L HN 0.473 nan 8.230 nan 0.000 0.432 164 c N -0.495 117.896 118.600 -0.349 0.000 2.393 164 c HA -0.169 4.415 4.570 0.024 0.000 0.276 164 c C 2.810 176.889 174.090 -0.019 0.000 1.215 164 c CA 1.127 57.274 56.329 -0.303 0.000 1.743 164 c CB -0.492 41.662 42.510 -0.593 0.000 2.044 164 c HN 0.370 nan 8.230 nan 0.000 0.464 165 V N 0.698 120.578 119.914 -0.057 0.000 2.358 165 V HA -0.188 3.947 4.120 0.024 0.000 0.246 165 V C 2.399 178.467 176.094 -0.043 0.000 1.047 165 V CA 2.362 64.648 62.300 -0.025 0.000 1.035 165 V CB -0.797 31.005 31.823 -0.036 0.000 0.658 165 V HN 0.609 nan 8.190 nan 0.000 0.452 166 E N -1.074 119.095 120.200 -0.053 0.000 2.058 166 E HA -0.272 4.093 4.350 0.024 0.000 0.194 166 E C 2.052 178.484 176.600 -0.280 0.000 0.997 166 E CA 1.947 58.254 56.400 -0.155 0.000 0.801 166 E CB -0.245 29.361 29.700 -0.157 0.000 0.746 166 E HN 0.713 nan 8.360 nan 0.000 0.450 167 W N 0.709 121.885 121.300 -0.206 0.000 2.418 167 W HA -0.075 4.597 4.660 0.020 0.000 0.292 167 W C 2.188 178.298 176.519 -0.682 0.000 1.213 167 W CA 0.210 57.288 57.345 -0.445 0.000 1.283 167 W CB -0.425 28.864 29.460 -0.285 0.000 1.119 167 W HN 0.122 nan 8.180 nan 0.000 0.542 168 L N 1.236 122.404 121.223 -0.093 0.000 2.017 168 L HA -0.154 4.200 4.340 0.024 0.000 0.208 168 L C 2.258 179.044 176.870 -0.140 0.000 1.073 168 L CA 1.933 56.757 54.840 -0.026 0.000 0.745 168 L CB -0.843 41.267 42.059 0.085 0.000 0.894 168 L HN -0.061 nan 8.230 nan 0.000 0.432 169 R N -0.712 119.692 120.500 -0.161 0.000 2.096 169 R HA -0.174 4.181 4.340 0.024 0.000 0.235 169 R C 2.435 178.597 176.300 -0.231 0.000 1.127 169 R CA 1.521 57.516 56.100 -0.175 0.000 0.968 169 R CB -0.495 29.715 30.300 -0.150 0.000 0.861 169 R HN 0.444 nan 8.270 nan 0.000 0.440 170 R N 0.316 120.620 120.500 -0.326 0.000 2.073 170 R HA -0.171 4.183 4.340 0.024 0.000 0.234 170 R C 1.739 177.922 176.300 -0.196 0.000 1.134 170 R CA 1.555 57.456 56.100 -0.332 0.000 0.952 170 R CB -0.228 29.747 30.300 -0.542 0.000 0.850 170 R HN 0.168 nan 8.270 nan 0.000 0.433 171 Y N 1.042 121.245 120.300 -0.162 0.000 2.181 171 Y HA -0.144 4.419 4.550 0.022 0.000 0.288 171 Y C 2.196 177.745 175.900 -0.585 0.000 1.146 171 Y CA 0.812 58.705 58.100 -0.345 0.000 1.164 171 Y CB -0.698 37.529 38.460 -0.390 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.348 120.695 121.223 -0.299 0.000 2.083 172 L HA -0.215 4.140 4.340 0.024 0.000 0.209 172 L C 2.492 179.175 176.870 -0.310 0.000 1.083 172 L CA 1.767 56.377 54.840 -0.383 0.000 0.752 172 L CB -0.384 41.453 42.059 -0.369 0.000 0.899 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 E N 0.708 120.772 120.200 -0.226 0.000 2.046 173 E HA -0.172 4.193 4.350 0.024 0.000 0.190 173 E C 1.786 178.301 176.600 -0.142 0.000 0.982 173 E CA 1.601 57.904 56.400 -0.162 0.000 0.800 173 E CB -0.173 29.448 29.700 -0.132 0.000 0.756 173 E HN 0.413 nan 8.360 nan 0.000 0.449 174 N N -0.830 117.796 118.700 -0.123 0.000 2.166 174 N HA -0.095 4.659 4.740 0.024 0.000 0.186 174 N C 1.076 176.537 175.510 -0.082 0.000 1.019 174 N CA 0.967 53.995 53.050 -0.037 0.000 0.856 174 N CB -0.118 38.427 38.487 0.097 0.000 0.993 174 N HN 0.231 nan 8.380 nan 0.000 0.426 175 G N 1.040 109.613 108.800 -0.378 0.000 3.707 175 G HA2 0.020 3.994 3.960 0.024 0.000 0.286 175 G HA3 0.020 3.994 3.960 0.024 0.000 0.286 175 G C 0.998 175.675 174.900 -0.372 0.000 1.112 175 G CA -0.412 44.360 45.100 -0.546 0.000 0.861 175 G HN 0.283 nan 8.290 nan 0.000 0.534 176 K N 0.426 120.688 120.400 -0.230 0.000 2.160 176 K HA -0.124 4.210 4.320 0.024 0.000 0.206 176 K C 1.478 178.030 176.600 -0.080 0.000 1.047 176 K CA 1.403 57.597 56.287 -0.154 0.000 0.930 176 K CB -0.119 32.317 32.500 -0.106 0.000 0.720 176 K HN 0.318 nan 8.250 nan 0.000 0.450 177 E N 0.504 120.673 120.200 -0.050 0.000 2.333 177 E HA -0.126 4.238 4.350 0.024 0.000 0.198 177 E C 1.521 178.121 176.600 0.001 0.000 1.007 177 E CA 1.701 58.097 56.400 -0.007 0.000 0.845 177 E CB 0.080 29.788 29.700 0.012 0.000 0.766 177 E HN 0.749 nan 8.360 nan 0.000 0.507 178 T N -2.555 111.983 114.554 -0.026 0.000 3.174 178 T HA 0.116 4.480 4.350 0.024 0.000 0.252 178 T C 1.915 176.594 174.700 -0.036 0.000 0.984 178 T CA -0.358 61.723 62.100 -0.032 0.000 1.113 178 T CB -0.408 68.455 68.868 -0.007 0.000 1.088 178 T HN -0.020 nan 8.240 nan 0.000 0.442 179 L N 0.917 122.087 121.223 -0.088 0.000 2.131 179 L HA 0.044 4.398 4.340 0.024 0.000 0.210 179 L C 2.218 179.159 176.870 0.118 0.000 1.092 179 L CA 1.325 56.158 54.840 -0.011 0.000 0.759 179 L CB -0.571 41.327 42.059 -0.269 0.000 0.903 179 L HN 0.368 nan 8.230 nan 0.000 0.435 180 Q N -0.236 119.588 119.800 0.041 0.000 2.201 180 Q HA 0.173 4.528 4.340 0.024 0.000 0.236 180 Q C 0.058 176.137 176.000 0.132 0.000 0.857 180 Q CA -0.098 55.771 55.803 0.109 0.000 1.025 180 Q CB 0.698 29.445 28.738 0.014 0.000 1.124 180 Q HN 0.229 nan 8.270 nan 0.000 0.473 181 R N 0.972 121.571 120.500 0.165 0.000 2.388 181 R HA 0.551 4.905 4.340 0.024 0.000 0.314 181 R C -1.332 175.133 176.300 0.274 0.000 0.959 181 R CA -0.235 55.964 56.100 0.165 0.000 0.851 181 R CB 1.144 31.510 30.300 0.110 0.000 1.168 181 R HN 0.078 nan 8.270 nan 0.000 0.472 182 A N 4.304 127.275 122.820 0.252 0.000 2.276 182 A HA 0.274 4.608 4.320 0.024 0.000 0.300 182 A C -0.862 176.918 177.584 0.326 0.000 1.235 182 A CA -0.621 51.611 52.037 0.326 0.000 0.867 182 A CB 0.547 19.672 19.000 0.210 0.000 1.137 182 A HN 0.705 nan 8.150 nan 0.000 0.527 183 D N 5.090 125.734 120.400 0.406 0.000 2.317 183 D HA 0.349 5.003 4.640 0.024 0.000 0.234 183 D C -2.375 174.089 176.300 0.273 0.000 1.112 183 D CA -1.063 53.115 54.000 0.297 0.000 0.840 183 D CB 1.489 42.449 40.800 0.266 0.000 1.078 183 D HN 0.339 nan 8.370 nan 0.000 0.486 184 P HA 0.157 nan 4.420 nan 0.000 0.272 184 P C -2.610 174.718 177.300 0.048 0.000 1.223 184 P CA -1.249 61.915 63.100 0.107 0.000 0.784 184 P CB 0.293 32.068 31.700 0.125 0.000 0.923 185 P HA 0.217 nan 4.420 nan 0.000 0.279 185 P C -0.492 176.876 177.300 0.113 0.000 1.239 185 P CA -0.176 62.977 63.100 0.088 0.000 0.789 185 P CB 0.933 32.566 31.700 -0.111 0.000 0.933 186 K N 1.564 122.068 120.400 0.174 0.000 2.234 186 K HA 0.404 4.738 4.320 0.024 0.000 0.282 186 K C 0.614 177.343 176.600 0.215 0.000 1.039 186 K CA -0.208 56.173 56.287 0.158 0.000 0.928 186 K CB 0.777 33.362 32.500 0.142 0.000 1.039 186 K HN 0.535 nan 8.250 nan 0.000 0.470 187 T N -0.256 114.417 114.554 0.199 0.000 2.916 187 T HA 0.541 4.906 4.350 0.024 0.000 0.292 187 T C -0.681 174.218 174.700 0.331 0.000 1.064 187 T CA -0.901 61.342 62.100 0.239 0.000 1.011 187 T CB 1.699 70.636 68.868 0.115 0.000 1.152 187 T HN 0.851 nan 8.240 nan 0.000 0.510 188 H N -1.598 117.589 119.070 0.195 0.000 3.005 188 H HA 0.493 5.063 4.556 0.024 0.000 0.311 188 H C -2.350 173.169 175.328 0.318 0.000 1.366 188 H CA -0.824 55.346 56.048 0.202 0.000 1.210 188 H CB 0.683 30.533 29.762 0.148 0.000 1.894 188 H HN 0.607 nan 8.280 nan 0.000 0.520 189 V N 2.416 122.519 119.914 0.316 0.000 2.459 189 V HA 0.446 4.580 4.120 0.024 0.000 0.295 189 V C 0.536 176.923 176.094 0.488 0.000 1.029 189 V CA -0.086 62.440 62.300 0.376 0.000 0.874 189 V CB 1.481 33.583 31.823 0.465 0.000 0.985 189 V HN 0.998 nan 8.190 nan 0.000 0.438 190 T N 0.659 115.473 114.554 0.433 0.000 2.945 190 T HA 0.551 4.915 4.350 0.024 0.000 0.286 190 T C -0.691 174.139 174.700 0.217 0.000 1.025 190 T CA -0.633 61.715 62.100 0.413 0.000 1.039 190 T CB 1.853 71.015 68.868 0.490 0.000 1.068 190 T HN 0.721 nan 8.240 nan 0.000 0.497 191 H N 0.919 119.961 119.070 -0.048 0.000 2.609 191 H HA 0.378 4.949 4.556 0.024 0.000 0.344 191 H C -1.521 173.656 175.328 -0.251 0.000 1.040 191 H CA -0.484 55.312 56.048 -0.420 0.000 1.216 191 H CB 1.099 30.118 29.762 -1.238 0.000 1.529 191 H HN 0.820 nan 8.280 nan 0.000 0.519 192 H N 5.408 124.168 119.070 -0.516 0.000 2.991 192 H HA 0.288 4.858 4.556 0.024 0.000 0.304 192 H C -2.435 172.667 175.328 -0.377 0.000 1.040 192 H CA -1.660 54.211 56.048 -0.295 0.000 1.410 192 H CB 1.523 31.158 29.762 -0.212 0.000 1.529 192 H HN 0.481 nan 8.280 nan 0.000 0.509 193 P HA -0.071 nan 4.420 nan 0.000 0.265 193 P C 0.736 177.972 177.300 -0.107 0.000 1.193 193 P CA 0.077 63.092 63.100 -0.143 0.000 0.765 193 P CB 1.093 32.770 31.700 -0.037 0.000 0.823 194 V N 0.100 119.941 119.914 -0.121 0.000 3.612 194 V HA 0.301 4.435 4.120 0.024 0.000 0.268 194 V C 0.403 176.455 176.094 -0.072 0.000 1.365 194 V CA 0.882 63.128 62.300 -0.090 0.000 1.044 194 V CB -0.254 31.506 31.823 -0.106 0.000 0.820 194 V HN 0.651 nan 8.190 nan 0.000 0.444 195 S N -1.419 114.232 115.700 -0.080 0.000 2.683 195 S HA 0.342 4.826 4.470 0.024 0.000 0.269 195 S C -0.214 174.311 174.600 -0.126 0.000 1.165 195 S CA 0.167 58.321 58.200 -0.078 0.000 0.840 195 S CB 0.990 64.160 63.200 -0.050 0.000 1.169 195 S HN 0.011 nan 8.310 nan 0.000 0.490 196 D N 0.401 120.685 120.400 -0.193 0.000 2.218 196 D HA 0.019 4.674 4.640 0.024 0.000 0.204 196 D C 0.710 176.627 176.300 -0.638 0.000 0.976 196 D CA 1.458 55.206 54.000 -0.421 0.000 0.853 196 D CB -0.183 40.283 40.800 -0.555 0.000 0.939 196 D HN 0.626 nan 8.370 nan 0.000 0.481 197 H N -0.706 118.354 119.070 -0.015 0.000 2.767 197 H HA 0.378 4.949 4.556 0.024 0.000 0.260 197 H C -0.125 175.182 175.328 -0.035 0.000 1.172 197 H CA -0.079 55.961 56.048 -0.014 0.000 1.048 197 H CB 1.178 30.936 29.762 -0.007 0.000 1.697 197 H HN 0.136 nan 8.280 nan 0.000 0.606 198 E N 0.763 120.959 120.200 -0.006 0.000 2.314 198 E HA 0.733 5.097 4.350 0.024 0.000 0.272 198 E C -1.044 175.468 176.600 -0.147 0.000 0.884 198 E CA -0.904 55.456 56.400 -0.067 0.000 0.753 198 E CB 3.200 32.861 29.700 -0.064 0.000 1.213 198 E HN 0.238 nan 8.360 nan 0.000 0.432 199 A N 1.406 124.079 122.820 -0.246 0.000 2.539 199 A HA 0.641 4.975 4.320 0.024 0.000 0.296 199 A C -0.830 176.457 177.584 -0.496 0.000 1.073 199 A CA -0.646 51.140 52.037 -0.418 0.000 0.700 199 A CB 1.945 20.564 19.000 -0.633 0.000 1.296 199 A HN 0.409 nan 8.150 nan 0.000 0.405 200 T N 2.136 116.388 114.554 -0.504 0.000 2.767 200 T HA 0.532 4.896 4.350 0.024 0.000 0.288 200 T C -0.370 174.018 174.700 -0.519 0.000 0.963 200 T CA 0.038 61.870 62.100 -0.445 0.000 1.019 200 T CB 0.138 68.815 68.868 -0.318 0.000 0.923 200 T HN 0.405 nan 8.240 nan 0.000 0.468 201 L N 3.928 124.822 121.223 -0.548 0.000 2.287 201 L HA 0.574 4.929 4.340 0.024 0.000 0.287 201 L C 0.347 177.093 176.870 -0.206 0.000 1.022 201 L CA -0.707 53.860 54.840 -0.455 0.000 0.814 201 L CB 1.360 42.950 42.059 -0.781 0.000 1.217 201 L HN 0.413 nan 8.230 nan 0.000 0.420 202 R N 2.859 123.382 120.500 0.039 0.000 2.480 202 R HA 0.419 4.774 4.340 0.024 0.000 0.306 202 R C -1.288 175.137 176.300 0.209 0.000 0.958 202 R CA -0.437 55.698 56.100 0.060 0.000 0.861 202 R CB 1.699 31.806 30.300 -0.321 0.000 1.171 202 R HN 0.673 nan 8.270 nan 0.000 0.445 203 c N 6.468 125.219 118.600 0.252 0.000 2.285 203 c HA 0.536 5.121 4.570 0.024 0.000 0.335 203 c C -0.949 173.080 174.090 -0.102 0.000 1.267 203 c CA -0.601 55.755 56.329 0.046 0.000 1.762 203 c CB -0.572 41.776 42.510 -0.269 0.000 2.365 203 c HN 0.868 nan 8.230 nan 0.000 0.527 204 W N 4.176 125.403 121.300 -0.122 0.000 2.551 204 W HA 0.620 5.294 4.660 0.024 0.000 0.330 204 W C -0.051 176.488 176.519 0.033 0.000 1.063 204 W CA -0.417 56.895 57.345 -0.055 0.000 1.222 204 W CB 1.412 30.694 29.460 -0.298 0.000 1.349 204 W HN 0.886 nan 8.180 nan 0.000 0.536 205 A N 4.398 127.455 122.820 0.397 0.000 2.357 205 A HA 0.849 5.183 4.320 0.024 0.000 0.295 205 A C -1.438 176.494 177.584 0.580 0.000 1.121 205 A CA -0.554 51.678 52.037 0.325 0.000 0.742 205 A CB 0.487 19.516 19.000 0.049 0.000 1.181 205 A HN 0.674 nan 8.150 nan 0.000 0.454 206 L N 1.170 122.692 121.223 0.498 0.000 2.333 206 L HA 0.763 5.118 4.340 0.024 0.000 0.263 206 L C 1.203 178.263 176.870 0.317 0.000 1.014 206 L CA -0.333 54.752 54.840 0.408 0.000 0.820 206 L CB 2.068 44.307 42.059 0.300 0.000 1.352 206 L HN 1.242 nan 8.230 nan 0.000 0.421 207 G N 1.355 110.241 108.800 0.143 0.000 2.198 207 G HA2 -0.299 3.675 3.960 0.024 0.000 0.260 207 G HA3 -0.299 3.675 3.960 0.024 0.000 0.260 207 G C -0.278 174.708 174.900 0.143 0.000 1.025 207 G CA 0.677 45.828 45.100 0.085 0.000 0.769 207 G HN 0.538 nan 8.290 nan 0.000 0.507 208 F N -1.599 118.416 119.950 0.108 0.000 2.440 208 F HA 0.875 5.417 4.527 0.024 0.000 0.328 208 F C -0.215 175.789 175.800 0.340 0.000 1.070 208 F CA -2.744 55.287 58.000 0.052 0.000 1.011 208 F CB 1.209 40.010 39.000 -0.331 0.000 1.226 208 F HN 0.183 nan 8.300 nan 0.000 0.491 209 Y N 2.478 123.062 120.300 0.473 0.000 2.436 209 Y HA 0.448 5.013 4.550 0.025 0.000 0.327 209 Y C -2.950 173.285 175.900 0.558 0.000 1.138 209 Y CA -2.299 56.111 58.100 0.515 0.000 1.042 209 Y CB 2.215 40.881 38.460 0.343 0.000 1.302 209 Y HN 0.546 nan 8.280 nan 0.000 0.439 210 P HA 0.194 nan 4.420 nan 0.000 0.286 210 P C -0.058 177.216 177.300 -0.043 0.000 1.293 210 P CA 0.458 63.114 63.100 -0.740 0.000 0.770 210 P CB 1.007 32.307 31.700 -0.666 0.000 1.206 211 A N -0.805 121.755 122.820 -0.434 0.000 2.019 211 A HA -0.126 4.208 4.320 0.024 0.000 0.219 211 A C 1.161 178.728 177.584 -0.028 0.000 1.164 211 A CA 1.093 52.807 52.037 -0.538 0.000 0.644 211 A CB -1.167 17.056 19.000 -1.295 0.000 0.805 211 A HN 0.607 nan 8.150 nan 0.000 0.449 212 E N -0.036 120.110 120.200 -0.091 0.000 2.480 212 E HA 0.359 4.724 4.350 0.024 0.000 0.258 212 E C -0.500 176.097 176.600 -0.005 0.000 0.984 212 E CA 0.490 56.846 56.400 -0.074 0.000 0.930 212 E CB -0.060 29.556 29.700 -0.141 0.000 0.936 212 E HN 0.428 nan 8.360 nan 0.000 0.466 213 I N 2.828 123.375 120.570 -0.038 0.000 2.947 213 I HA 0.327 4.511 4.170 0.024 0.000 0.301 213 I C -1.397 174.659 176.117 -0.103 0.000 1.453 213 I CA -0.409 60.837 61.300 -0.089 0.000 0.984 213 I CB 2.283 40.090 38.000 -0.323 0.000 1.333 213 I HN 0.443 nan 8.210 nan 0.000 0.475 214 T N 6.369 120.859 114.554 -0.107 0.000 2.847 214 T HA 0.573 4.937 4.350 0.024 0.000 0.291 214 T C -1.089 173.552 174.700 -0.099 0.000 0.998 214 T CA -0.294 61.755 62.100 -0.086 0.000 0.967 214 T CB 1.165 69.995 68.868 -0.064 0.000 0.954 214 T HN 0.231 nan 8.240 nan 0.000 0.441 215 L N 4.442 125.605 121.223 -0.100 0.000 2.343 215 L HA 0.703 5.058 4.340 0.024 0.000 0.278 215 L C 0.121 176.932 176.870 -0.099 0.000 0.996 215 L CA -0.080 54.684 54.840 -0.127 0.000 0.831 215 L CB 1.546 43.524 42.059 -0.135 0.000 1.232 215 L HN 0.863 nan 8.230 nan 0.000 0.413 216 T N -0.727 113.759 114.554 -0.112 0.000 2.916 216 T HA 0.556 4.920 4.350 0.024 0.000 0.305 216 T C -1.098 173.568 174.700 -0.057 0.000 1.119 216 T CA -0.695 61.394 62.100 -0.018 0.000 1.008 216 T CB 0.913 69.817 68.868 0.061 0.000 1.129 216 T HN 0.360 nan 8.240 nan 0.000 0.480 217 W N 1.252 122.619 121.300 0.111 0.000 2.520 217 W HA 0.587 5.262 4.660 0.024 0.000 0.323 217 W C 0.263 176.885 176.519 0.172 0.000 1.062 217 W CA -0.542 56.885 57.345 0.137 0.000 1.215 217 W CB 1.807 31.353 29.460 0.142 0.000 1.340 217 W HN 0.623 nan 8.180 nan 0.000 0.516 218 Q N 2.607 122.710 119.800 0.505 0.000 2.365 218 Q HA 0.451 4.806 4.340 0.024 0.000 0.269 218 Q C -0.754 175.339 176.000 0.156 0.000 1.061 218 Q CA -1.244 54.748 55.803 0.315 0.000 0.816 218 Q CB 2.834 31.784 28.738 0.354 0.000 1.325 218 Q HN 0.382 nan 8.270 nan 0.000 0.446 219 R N 2.489 122.957 120.500 -0.053 0.000 2.337 219 R HA 0.151 4.506 4.340 0.024 0.000 0.319 219 R C -1.028 175.163 176.300 -0.182 0.000 0.954 219 R CA -0.068 55.799 56.100 -0.388 0.000 0.840 219 R CB 0.490 30.461 30.300 -0.549 0.000 1.164 219 R HN 0.688 nan 8.270 nan 0.000 0.472 220 D N 3.555 123.874 120.400 -0.135 0.000 2.945 220 D HA -0.178 4.476 4.640 0.024 0.000 0.225 220 D C 0.613 176.908 176.300 -0.009 0.000 1.158 220 D CA 1.643 55.610 54.000 -0.054 0.000 0.805 220 D CB -1.175 39.588 40.800 -0.062 0.000 1.098 220 D HN 1.072 nan 8.370 nan 0.000 0.426 221 G N 0.313 109.129 108.800 0.027 0.000 2.143 221 G HA2 -0.337 3.638 3.960 0.024 0.000 0.249 221 G HA3 -0.337 3.638 3.960 0.024 0.000 0.249 221 G C -0.023 174.889 174.900 0.020 0.000 0.981 221 G CA 0.577 45.701 45.100 0.040 0.000 0.665 221 G HN 0.621 nan 8.290 nan 0.000 0.528 222 E N 0.892 121.103 120.200 0.019 0.000 2.171 222 E HA 0.393 4.757 4.350 0.024 0.000 0.271 222 E C -0.696 175.934 176.600 0.050 0.000 0.916 222 E CA -0.917 55.493 56.400 0.017 0.000 0.774 222 E CB 0.710 30.410 29.700 0.000 0.000 1.128 222 E HN 0.164 nan 8.360 nan 0.000 0.403 223 D N 3.794 124.225 120.400 0.052 0.000 2.493 223 D HA -0.029 4.625 4.640 0.024 0.000 0.240 223 D C -0.001 176.356 176.300 0.094 0.000 1.142 223 D CA 0.416 54.466 54.000 0.084 0.000 0.872 223 D CB 0.930 41.762 40.800 0.053 0.000 1.173 223 D HN 0.417 nan 8.370 nan 0.000 0.467 224 Q N 1.722 121.611 119.800 0.148 0.000 2.375 224 Q HA 0.074 4.429 4.340 0.024 0.000 0.316 224 Q C 1.168 177.243 176.000 0.124 0.000 0.927 224 Q CA -0.130 55.760 55.803 0.146 0.000 1.029 224 Q CB 0.158 29.029 28.738 0.221 0.000 1.202 224 Q HN 0.411 nan 8.270 nan 0.000 0.431 225 T N 0.625 115.234 114.554 0.091 0.000 2.624 225 T HA -0.250 4.114 4.350 0.024 0.000 0.268 225 T C 1.645 176.375 174.700 0.050 0.000 1.041 225 T CA 1.827 63.967 62.100 0.065 0.000 1.159 225 T CB 0.120 69.012 68.868 0.040 0.000 0.863 225 T HN 0.257 nan 8.240 nan 0.000 0.434 226 Q N 0.743 120.568 119.800 0.041 0.000 2.436 226 Q HA -0.045 4.310 4.340 0.024 0.000 0.209 226 Q C 1.156 177.174 176.000 0.029 0.000 0.965 226 Q CA 1.000 56.820 55.803 0.028 0.000 0.910 226 Q CB -0.030 28.722 28.738 0.022 0.000 0.980 226 Q HN 0.455 nan 8.270 nan 0.000 0.491 227 D N -1.094 119.333 120.400 0.045 0.000 2.398 227 D HA 0.083 4.738 4.640 0.024 0.000 0.210 227 D C -0.469 175.852 176.300 0.034 0.000 1.094 227 D CA 0.177 54.197 54.000 0.034 0.000 0.839 227 D CB 0.683 41.509 40.800 0.043 0.000 0.963 227 D HN 0.032 nan 8.370 nan 0.000 0.506 228 T N 1.061 115.654 114.554 0.064 0.000 2.767 228 T HA 0.160 4.524 4.350 0.024 0.000 0.288 228 T C 0.061 174.792 174.700 0.052 0.000 0.963 228 T CA -0.386 61.770 62.100 0.094 0.000 1.019 228 T CB 2.267 71.239 68.868 0.173 0.000 0.923 228 T HN -0.061 nan 8.240 nan 0.000 0.468 229 E N 3.079 123.315 120.200 0.061 0.000 2.130 229 E HA 0.347 4.712 4.350 0.024 0.000 0.284 229 E C -1.214 175.320 176.600 -0.109 0.000 1.018 229 E CA -0.670 55.728 56.400 -0.003 0.000 0.817 229 E CB 0.474 30.223 29.700 0.081 0.000 1.078 229 E HN 0.306 nan 8.360 nan 0.000 0.396 230 L N 6.819 127.920 121.223 -0.203 0.000 2.316 230 L HA 0.287 4.642 4.340 0.024 0.000 0.280 230 L C -0.709 175.890 176.870 -0.451 0.000 1.006 230 L CA -0.811 53.849 54.840 -0.299 0.000 0.836 230 L CB 1.405 43.375 42.059 -0.148 0.000 1.221 230 L HN 0.380 nan 8.230 nan 0.000 0.418 231 V N 1.725 121.165 119.914 -0.791 0.000 2.953 231 V HA 0.458 4.592 4.120 0.024 0.000 0.304 231 V C 0.346 176.214 176.094 -0.375 0.000 1.073 231 V CA -0.782 61.112 62.300 -0.676 0.000 1.064 231 V CB 1.175 32.385 31.823 -1.023 0.000 1.047 231 V HN 0.916 nan 8.190 nan 0.000 0.478 232 E N 1.808 121.868 120.200 -0.235 0.000 2.414 232 E HA 0.104 4.468 4.350 0.024 0.000 0.263 232 E C -0.085 176.473 176.600 -0.070 0.000 1.000 232 E CA -0.330 55.996 56.400 -0.125 0.000 0.914 232 E CB 0.562 30.213 29.700 -0.081 0.000 0.948 232 E HN 0.888 nan 8.360 nan 0.000 0.444 233 T N 5.301 119.847 114.554 -0.013 0.000 2.908 233 T HA 0.060 4.424 4.350 0.024 0.000 0.301 233 T C 0.065 174.840 174.700 0.126 0.000 1.019 233 T CA 0.193 62.347 62.100 0.090 0.000 1.152 233 T CB 0.097 69.019 68.868 0.091 0.000 0.966 233 T HN 0.466 nan 8.240 nan 0.000 0.540 234 R N 3.406 124.020 120.500 0.190 0.000 2.750 234 R HA 0.604 4.959 4.340 0.024 0.000 0.281 234 R C -3.214 173.210 176.300 0.206 0.000 0.972 234 R CA -2.482 53.729 56.100 0.184 0.000 0.912 234 R CB 1.476 31.846 30.300 0.117 0.000 1.187 234 R HN 0.275 nan 8.270 nan 0.000 0.464 235 P HA 0.104 nan 4.420 nan 0.000 0.280 235 P C -0.164 177.042 177.300 -0.157 0.000 1.244 235 P CA -0.227 62.760 63.100 -0.188 0.000 0.784 235 P CB 1.777 33.396 31.700 -0.135 0.000 0.913 236 A N 2.947 125.617 122.820 -0.250 0.000 2.072 236 A HA 0.318 4.653 4.320 0.024 0.000 0.216 236 A C 1.650 179.164 177.584 -0.117 0.000 1.156 236 A CA 1.341 53.297 52.037 -0.134 0.000 0.701 236 A CB -1.157 17.762 19.000 -0.135 0.000 0.816 236 A HN 0.693 nan 8.150 nan 0.000 0.458 237 G N -0.030 108.673 108.800 -0.161 0.000 2.195 237 G HA2 -0.237 3.737 3.960 0.024 0.000 0.224 237 G HA3 -0.237 3.737 3.960 0.024 0.000 0.224 237 G C 0.217 175.050 174.900 -0.112 0.000 0.990 237 G CA 0.713 45.745 45.100 -0.114 0.000 0.639 237 G HN 0.838 nan 8.290 nan 0.000 0.514 238 D N -0.326 119.995 120.400 -0.132 0.000 2.538 238 D HA 0.323 4.977 4.640 0.024 0.000 0.231 238 D C 1.243 177.466 176.300 -0.128 0.000 1.229 238 D CA 0.428 54.365 54.000 -0.106 0.000 0.828 238 D CB -0.130 40.623 40.800 -0.078 0.000 1.035 238 D HN 1.068 nan 8.370 nan 0.000 0.495 239 R N -1.133 119.257 120.500 -0.183 0.000 3.218 239 R HA -0.216 4.138 4.340 0.024 0.000 0.397 239 R C -0.404 175.734 176.300 -0.270 0.000 0.440 239 R CA 1.544 57.530 56.100 -0.190 0.000 1.454 239 R CB -2.787 27.420 30.300 -0.156 0.000 1.907 239 R HN 0.311 nan 8.270 nan 0.000 0.306 240 T N -1.123 113.265 114.554 -0.277 0.000 2.824 240 T HA 0.675 5.039 4.350 0.024 0.000 0.277 240 T C 0.157 174.430 174.700 -0.712 0.000 0.975 240 T CA -0.317 61.624 62.100 -0.265 0.000 0.966 240 T CB 0.803 69.605 68.868 -0.109 0.000 1.054 240 T HN 0.200 nan 8.240 nan 0.000 0.533 241 F N -0.456 119.210 119.950 -0.474 0.000 2.631 241 F HA 0.612 5.154 4.527 0.024 0.000 0.328 241 F C 0.417 175.699 175.800 -0.865 0.000 1.067 241 F CA -1.033 56.568 58.000 -0.665 0.000 0.969 241 F CB 2.276 40.828 39.000 -0.748 0.000 1.332 241 F HN 0.569 nan 8.300 nan 0.000 0.490 242 Q N 0.865 120.579 119.800 -0.144 0.000 2.421 242 Q HA 0.637 4.991 4.340 0.024 0.000 0.280 242 Q C -1.481 174.757 176.000 0.398 0.000 1.085 242 Q CA -1.298 54.635 55.803 0.216 0.000 0.807 242 Q CB 3.838 32.735 28.738 0.264 0.000 1.405 242 Q HN 0.521 nan 8.270 nan 0.000 0.419 243 K N 1.346 122.043 120.400 0.496 0.000 2.610 243 K HA 0.453 4.787 4.320 0.024 0.000 0.278 243 K C -2.010 174.688 176.600 0.164 0.000 0.964 243 K CA -0.590 55.848 56.287 0.252 0.000 0.859 243 K CB 1.855 34.509 32.500 0.255 0.000 1.434 243 K HN 0.747 nan 8.250 nan 0.000 0.410 244 W N 0.759 121.949 121.300 -0.184 0.000 3.062 244 W HA 0.826 5.500 4.660 0.024 0.000 0.336 244 W C -1.939 174.435 176.519 -0.242 0.000 1.224 244 W CA -1.063 56.047 57.345 -0.393 0.000 1.159 244 W CB 1.295 30.165 29.460 -0.984 0.000 1.454 244 W HN 0.676 nan 8.180 nan 0.000 0.569 245 A N 1.245 124.212 122.820 0.246 0.000 2.398 245 A HA 0.865 5.200 4.320 0.024 0.000 0.301 245 A C -1.388 176.566 177.584 0.617 0.000 1.041 245 A CA -0.448 51.759 52.037 0.284 0.000 0.711 245 A CB 1.287 20.372 19.000 0.141 0.000 1.240 245 A HN 1.336 nan 8.150 nan 0.000 0.420 246 A N 0.887 124.029 122.820 0.538 0.000 2.413 246 A HA 0.897 5.232 4.320 0.024 0.000 0.307 246 A C -1.101 176.470 177.584 -0.022 0.000 1.087 246 A CA -0.621 51.574 52.037 0.264 0.000 0.750 246 A CB 1.756 20.875 19.000 0.198 0.000 1.296 246 A HN 2.163 nan 8.150 nan 0.000 0.423 247 V N 1.688 121.367 119.914 -0.391 0.000 2.888 247 V HA 0.583 4.717 4.120 0.024 0.000 0.309 247 V C -1.274 174.531 176.094 -0.483 0.000 1.114 247 V CA -0.472 61.565 62.300 -0.438 0.000 0.940 247 V CB 2.154 33.587 31.823 -0.650 0.000 1.021 247 V HN 0.849 nan 8.190 nan 0.000 0.426 248 V N 7.061 126.776 119.914 -0.330 0.000 2.406 248 V HA 0.534 4.668 4.120 0.024 0.000 0.272 248 V C 0.133 176.015 176.094 -0.353 0.000 1.043 248 V CA 0.076 62.188 62.300 -0.314 0.000 0.915 248 V CB 1.362 33.073 31.823 -0.187 0.000 0.988 248 V HN 0.915 nan 8.190 nan 0.000 0.466 249 V N 4.073 123.717 119.914 -0.449 0.000 2.919 249 V HA 0.757 4.891 4.120 0.024 0.000 0.316 249 V C -2.837 173.135 176.094 -0.204 0.000 1.077 249 V CA -3.056 58.982 62.300 -0.436 0.000 0.977 249 V CB 2.027 33.326 31.823 -0.873 0.000 1.039 249 V HN 0.632 nan 8.190 nan 0.000 0.441 250 P HA 0.212 nan 4.420 nan 0.000 0.276 250 P C -0.052 177.263 177.300 0.024 0.000 1.243 250 P CA 0.311 63.415 63.100 0.007 0.000 0.768 250 P CB 0.806 32.538 31.700 0.054 0.000 0.856 251 S N 3.310 119.036 115.700 0.044 0.000 2.563 251 S HA 0.259 4.744 4.470 0.024 0.000 0.294 251 S C 1.543 176.211 174.600 0.113 0.000 1.279 251 S CA 1.321 59.567 58.200 0.076 0.000 1.069 251 S CB -1.120 62.133 63.200 0.089 0.000 0.828 251 S HN 0.878 nan 8.310 nan 0.000 0.497 252 G N 3.982 112.860 108.800 0.131 0.000 2.213 252 G HA2 -0.191 3.783 3.960 0.024 0.000 0.236 252 G HA3 -0.191 3.783 3.960 0.024 0.000 0.236 252 G C 0.303 175.289 174.900 0.144 0.000 0.991 252 G CA 0.387 45.568 45.100 0.135 0.000 0.629 252 G HN 0.690 nan 8.290 nan 0.000 0.517 253 E N -0.001 120.292 120.200 0.155 0.000 2.548 253 E HA 0.264 4.629 4.350 0.024 0.000 0.206 253 E C 1.518 178.296 176.600 0.296 0.000 1.005 253 E CA 0.005 56.526 56.400 0.201 0.000 0.951 253 E CB 0.257 30.085 29.700 0.213 0.000 1.035 253 E HN 0.504 nan 8.360 nan 0.000 0.470 254 E N 0.886 121.237 120.200 0.251 0.000 2.171 254 E HA -0.210 4.155 4.350 0.024 0.000 0.197 254 E C 1.631 178.466 176.600 0.392 0.000 0.997 254 E CA 0.979 57.553 56.400 0.289 0.000 0.810 254 E CB 0.078 30.000 29.700 0.371 0.000 0.738 254 E HN 0.113 nan 8.360 nan 0.000 0.467 255 Q N -0.026 119.963 119.800 0.315 0.000 2.436 255 Q HA 0.002 4.356 4.340 0.024 0.000 0.209 255 Q C 1.352 177.484 176.000 0.220 0.000 0.965 255 Q CA 0.630 56.584 55.803 0.253 0.000 0.910 255 Q CB 0.128 28.968 28.738 0.170 0.000 0.980 255 Q HN 0.297 nan 8.270 nan 0.000 0.491 256 R N -0.390 120.247 120.500 0.228 0.000 2.313 256 R HA 0.055 4.409 4.340 0.024 0.000 0.199 256 R C -0.189 176.066 176.300 -0.076 0.000 0.958 256 R CA 0.178 56.310 56.100 0.052 0.000 1.047 256 R CB 0.230 30.511 30.300 -0.031 0.000 0.955 256 R HN 0.183 nan 8.270 nan 0.000 0.481 257 Y N 0.322 120.719 120.300 0.162 0.000 2.364 257 Y HA 0.226 4.790 4.550 0.024 0.000 0.340 257 Y C 0.491 176.624 175.900 0.388 0.000 0.975 257 Y CA -0.828 57.421 58.100 0.247 0.000 1.089 257 Y CB 2.002 40.525 38.460 0.104 0.000 1.192 257 Y HN -0.130 nan 8.280 nan 0.000 0.454 258 T N -0.825 114.029 114.554 0.499 0.000 2.886 258 T HA 0.459 4.824 4.350 0.024 0.000 0.292 258 T C -0.976 173.578 174.700 -0.242 0.000 1.012 258 T CA -0.811 61.374 62.100 0.142 0.000 0.982 258 T CB 1.107 69.937 68.868 -0.063 0.000 1.018 258 T HN 0.767 nan 8.240 nan 0.000 0.451 259 c N 4.485 122.664 118.600 -0.701 0.000 2.319 259 c HA 0.609 5.193 4.570 0.024 0.000 0.335 259 c C -0.428 173.173 174.090 -0.815 0.000 1.274 259 c CA -0.360 55.310 56.329 -1.099 0.000 1.806 259 c CB -0.798 40.907 42.510 -1.340 0.000 2.329 259 c HN 0.984 nan 8.230 nan 0.000 0.524 260 H N 4.323 123.221 119.070 -0.288 0.000 2.505 260 H HA 0.544 5.114 4.556 0.024 0.000 0.338 260 H C -0.751 174.479 175.328 -0.163 0.000 1.057 260 H CA -0.268 55.684 56.048 -0.160 0.000 1.202 260 H CB 1.767 31.471 29.762 -0.097 0.000 1.466 260 H HN 0.521 nan 8.280 nan 0.000 0.499 261 V N 4.094 123.990 119.914 -0.031 0.000 2.487 261 V HA 0.263 4.397 4.120 0.024 0.000 0.298 261 V C -0.271 175.806 176.094 -0.027 0.000 1.028 261 V CA -0.798 61.464 62.300 -0.064 0.000 0.860 261 V CB 1.940 33.709 31.823 -0.090 0.000 0.991 261 V HN 0.705 nan 8.190 nan 0.000 0.427 262 Q N 3.214 122.990 119.800 -0.039 0.000 2.330 262 Q HA 0.711 5.065 4.340 0.024 0.000 0.269 262 Q C -1.241 174.759 176.000 -0.001 0.000 1.022 262 Q CA -0.679 55.112 55.803 -0.020 0.000 0.796 262 Q CB 2.763 31.479 28.738 -0.037 0.000 1.271 262 Q HN 0.890 nan 8.270 nan 0.000 0.450 263 H N -0.069 118.946 119.070 -0.092 0.000 3.085 263 H HA 0.064 4.634 4.556 0.024 0.000 0.356 263 H C -0.042 175.262 175.328 -0.039 0.000 1.178 263 H CA -0.364 55.628 56.048 -0.095 0.000 1.214 263 H CB 1.670 31.350 29.762 -0.136 0.000 1.881 263 H HN 0.740 nan 8.280 nan 0.000 0.538 264 E N 2.343 122.213 120.200 -0.551 0.000 2.209 264 E HA -0.125 4.239 4.350 0.024 0.000 0.196 264 E C 1.412 178.004 176.600 -0.014 0.000 0.993 264 E CA 1.412 57.656 56.400 -0.260 0.000 0.819 264 E CB -0.235 29.276 29.700 -0.314 0.000 0.745 264 E HN 0.808 nan 8.360 nan 0.000 0.477 265 G N 0.370 109.317 108.800 0.246 0.000 2.813 265 G HA2 0.047 4.022 3.960 0.024 0.000 0.209 265 G HA3 0.047 4.022 3.960 0.024 0.000 0.209 265 G C 0.558 175.578 174.900 0.200 0.000 1.150 265 G CA -0.235 45.043 45.100 0.298 0.000 0.785 265 G HN 0.053 nan 8.290 nan 0.000 0.535 266 L N 0.448 121.774 121.223 0.171 0.000 2.312 266 L HA 0.270 4.624 4.340 0.024 0.000 0.281 266 L C -1.166 175.744 176.870 0.066 0.000 1.070 266 L CA -1.771 53.131 54.840 0.103 0.000 0.805 266 L CB 1.918 44.030 42.059 0.087 0.000 1.174 266 L HN -0.082 nan 8.230 nan 0.000 0.434 267 P HA -0.091 nan 4.420 nan 0.000 0.216 267 P C -0.298 177.020 177.300 0.030 0.000 1.150 267 P CA 1.255 64.379 63.100 0.040 0.000 0.837 267 P CB 0.227 31.949 31.700 0.037 0.000 0.786 268 K N -1.845 118.574 120.400 0.032 0.000 2.546 268 K HA 0.370 4.704 4.320 0.024 0.000 0.264 268 K C -2.954 173.662 176.600 0.027 0.000 0.937 268 K CA -2.304 53.997 56.287 0.024 0.000 0.833 268 K CB 1.426 33.939 32.500 0.022 0.000 1.378 268 K HN -0.349 nan 8.250 nan 0.000 0.432 269 P HA -0.006 nan 4.420 nan 0.000 0.266 269 P C -0.975 176.345 177.300 0.034 0.000 1.193 269 P CA 0.149 63.263 63.100 0.023 0.000 0.770 269 P CB 0.409 32.119 31.700 0.016 0.000 0.836 270 L N 1.814 123.055 121.223 0.030 0.000 2.331 270 L HA 0.482 4.836 4.340 0.024 0.000 0.275 270 L C 0.312 177.197 176.870 0.025 0.000 1.022 270 L CA -0.309 54.546 54.840 0.024 0.000 0.812 270 L CB 1.681 43.742 42.059 0.005 0.000 1.257 270 L HN 0.259 nan 8.230 nan 0.000 0.435 271 T N 3.771 118.334 114.554 0.015 0.000 2.847 271 T HA 0.609 4.973 4.350 0.024 0.000 0.291 271 T C -0.419 174.240 174.700 -0.068 0.000 0.998 271 T CA -0.381 61.696 62.100 -0.037 0.000 0.967 271 T CB 0.869 69.778 68.868 0.067 0.000 0.954 271 T HN 0.251 nan 8.240 nan 0.000 0.441 272 L N 3.193 124.326 121.223 -0.150 0.000 2.333 272 L HA 0.756 5.111 4.340 0.024 0.000 0.269 272 L C 0.185 177.054 176.870 -0.002 0.000 1.010 272 L CA -1.163 53.642 54.840 -0.058 0.000 0.818 272 L CB 2.085 44.110 42.059 -0.057 0.000 1.306 272 L HN 0.364 nan 8.230 nan 0.000 0.430 273 R N -0.083 120.491 120.500 0.123 0.000 2.808 273 R HA 0.285 4.640 4.340 0.024 0.000 0.272 273 R C -1.668 174.833 176.300 0.335 0.000 0.995 273 R CA -0.820 55.435 56.100 0.260 0.000 0.917 273 R CB 2.193 32.611 30.300 0.198 0.000 1.217 273 R HN 0.514 nan 8.270 nan 0.000 0.471 274 W N 2.627 124.068 121.300 0.235 0.000 2.251 274 W HA 0.075 4.750 4.660 0.024 0.000 0.327 274 W C -0.651 175.944 176.519 0.126 0.000 1.361 274 W CA -0.012 57.452 57.345 0.199 0.000 1.234 274 W CB 0.580 30.167 29.460 0.211 0.000 1.212 274 W HN 0.427 nan 8.180 nan 0.000 0.557 275 E N 7.252 127.243 120.200 -0.348 0.000 2.173 275 E HA 0.202 4.566 4.350 0.024 0.000 0.249 275 E C -1.750 174.381 176.600 -0.782 0.000 0.923 275 E CA -1.630 54.494 56.400 -0.460 0.000 0.754 275 E CB 0.478 30.082 29.700 -0.160 0.000 1.177 275 E HN 0.285 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.501 63.100 -0.998 0.000 0.800 276 P CB 0.000 31.150 31.700 -0.917 0.000 0.726