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 3lkr_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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.707 174.900 -0.322 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 2 S N 1.528 116.989 115.700 -0.399 0.000 2.537 2 S HA 0.724 5.190 4.470 -0.007 0.000 0.275 2 S C -0.627 173.647 174.600 -0.543 0.000 1.272 2 S CA -0.295 57.712 58.200 -0.322 0.000 1.050 2 S CB 0.878 63.982 63.200 -0.160 0.000 0.961 2 S HN 0.369 nan 8.310 nan 0.000 0.496 3 H N 0.543 119.631 119.070 0.031 0.000 2.961 3 H HA 0.610 5.162 4.556 -0.007 0.000 0.371 3 H C -0.636 174.730 175.328 0.064 0.000 1.190 3 H CA -0.651 55.427 56.048 0.049 0.000 1.138 3 H CB 1.989 31.774 29.762 0.040 0.000 1.816 3 H HN 0.690 nan 8.280 nan 0.000 0.551 4 S N 1.220 117.058 115.700 0.231 0.000 2.588 4 S HA 0.606 5.072 4.470 -0.007 0.000 0.275 4 S C -0.654 174.071 174.600 0.207 0.000 1.130 4 S CA -0.982 57.326 58.200 0.181 0.000 0.855 4 S CB 2.750 66.029 63.200 0.131 0.000 1.116 4 S HN 0.574 nan 8.310 nan 0.000 0.472 5 M N 2.263 121.984 119.600 0.201 0.000 2.294 5 M HA 0.625 5.101 4.480 -0.007 0.000 0.335 5 M C -1.196 175.192 176.300 0.147 0.000 1.079 5 M CA -0.372 55.073 55.300 0.243 0.000 0.982 5 M CB 1.249 34.038 32.600 0.315 0.000 1.651 5 M HN 0.718 nan 8.290 nan 0.000 0.437 6 R N 3.406 123.938 120.500 0.055 0.000 2.744 6 R HA 0.470 4.806 4.340 -0.007 0.000 0.279 6 R C -2.009 174.011 176.300 -0.468 0.000 0.977 6 R CA -0.586 55.361 56.100 -0.255 0.000 0.906 6 R CB 1.940 31.969 30.300 -0.452 0.000 1.197 6 R HN 0.717 nan 8.270 nan 0.000 0.463 7 Y N 0.984 120.860 120.300 -0.708 0.000 2.377 7 Y HA 0.466 5.012 4.550 -0.007 0.000 0.339 7 Y C -0.281 175.128 175.900 -0.819 0.000 1.011 7 Y CA -0.547 57.194 58.100 -0.599 0.000 1.093 7 Y CB 1.549 39.593 38.460 -0.694 0.000 1.201 7 Y HN 0.356 nan 8.280 nan 0.000 0.455 8 F N 3.198 123.155 119.950 0.012 0.000 2.427 8 F HA 0.425 4.949 4.527 -0.005 0.000 0.348 8 F C -1.039 174.864 175.800 0.172 0.000 1.125 8 F CA -1.123 56.886 58.000 0.016 0.000 0.989 8 F CB 0.759 39.760 39.000 0.002 0.000 1.165 8 F HN 0.295 nan 8.300 nan 0.000 0.442 9 Y N 1.119 121.491 120.300 0.120 0.000 2.360 9 Y HA 0.571 5.116 4.550 -0.007 0.000 0.337 9 Y C 0.157 175.985 175.900 -0.120 0.000 1.039 9 Y CA -1.940 56.106 58.100 -0.091 0.000 1.109 9 Y CB 1.952 40.436 38.460 0.040 0.000 1.201 9 Y HN 0.378 nan 8.280 nan 0.000 0.458 10 T N 2.628 117.105 114.554 -0.127 0.000 2.890 10 T HA 0.726 5.072 4.350 -0.007 0.000 0.295 10 T C -0.656 173.977 174.700 -0.113 0.000 0.993 10 T CA -0.686 61.369 62.100 -0.074 0.000 0.979 10 T CB 1.015 69.849 68.868 -0.056 0.000 0.967 10 T HN 0.681 nan 8.240 nan 0.000 0.441 11 A N 4.307 127.139 122.820 0.021 0.000 2.304 11 A HA 0.837 5.153 4.320 -0.007 0.000 0.314 11 A C -0.361 177.300 177.584 0.129 0.000 1.187 11 A CA -0.799 51.324 52.037 0.143 0.000 0.810 11 A CB 0.811 19.972 19.000 0.268 0.000 1.183 11 A HN 0.896 nan 8.150 nan 0.000 0.487 12 M N 3.835 123.497 119.600 0.104 0.000 2.197 12 M HA 0.490 4.966 4.480 -0.007 0.000 0.301 12 M C -0.138 176.212 176.300 0.083 0.000 0.987 12 M CA -0.330 55.012 55.300 0.070 0.000 0.921 12 M CB 1.665 34.279 32.600 0.023 0.000 1.569 12 M HN 0.771 nan 8.290 nan 0.000 0.431 13 S N 4.710 120.466 115.700 0.093 0.000 2.632 13 S HA 0.701 5.167 4.470 -0.007 0.000 0.267 13 S C -0.365 174.261 174.600 0.044 0.000 1.276 13 S CA -0.727 57.525 58.200 0.087 0.000 0.998 13 S CB 0.902 64.177 63.200 0.126 0.000 0.953 13 S HN 0.924 nan 8.310 nan 0.000 0.547 14 R N -0.945 119.579 120.500 0.039 0.000 3.107 14 R HA 0.344 4.680 4.340 -0.007 0.000 0.224 14 R C -3.516 172.796 176.300 0.020 0.000 1.734 14 R CA -1.317 54.793 56.100 0.016 0.000 1.303 14 R CB -0.316 29.990 30.300 0.009 0.000 1.570 14 R HN 0.343 nan 8.270 nan 0.000 0.606 15 P HA 0.077 nan 4.420 nan 0.000 0.266 15 P C 0.962 178.271 177.300 0.015 0.000 1.195 15 P CA 1.595 64.710 63.100 0.026 0.000 0.768 15 P CB 1.018 32.738 31.700 0.033 0.000 0.838 16 G N 2.811 111.620 108.800 0.015 0.000 2.234 16 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.260 16 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.260 16 G C 0.645 175.549 174.900 0.007 0.000 0.987 16 G CA -0.170 44.936 45.100 0.009 0.000 0.625 16 G HN 0.577 nan 8.290 nan 0.000 0.532 17 R N 0.219 120.724 120.500 0.009 0.000 2.727 17 R HA 0.492 4.828 4.340 -0.007 0.000 0.410 17 R C 1.089 177.395 176.300 0.010 0.000 1.101 17 R CA 0.406 56.509 56.100 0.006 0.000 1.045 17 R CB 0.569 30.869 30.300 0.001 0.000 1.380 17 R HN 1.461 nan 8.270 nan 0.000 0.587 18 G N 1.185 109.993 108.800 0.014 0.000 2.660 18 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.215 18 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.215 18 G C -0.708 174.209 174.900 0.028 0.000 1.345 18 G CA -0.806 44.305 45.100 0.019 0.000 0.877 18 G HN 0.168 nan 8.290 nan 0.000 0.549 19 E N 1.100 121.320 120.200 0.034 0.000 2.349 19 E HA 0.439 4.785 4.350 -0.007 0.000 0.265 19 E C -2.054 174.583 176.600 0.062 0.000 1.064 19 E CA -1.457 54.971 56.400 0.047 0.000 0.886 19 E CB 0.445 30.173 29.700 0.047 0.000 1.036 19 E HN 0.257 nan 8.360 nan 0.000 0.413 20 P HA -0.026 nan 4.420 nan 0.000 0.264 20 P C -0.124 177.248 177.300 0.120 0.000 1.183 20 P CA 0.360 63.521 63.100 0.101 0.000 0.763 20 P CB 0.378 32.157 31.700 0.132 0.000 0.807 21 R N 3.517 124.077 120.500 0.100 0.000 2.389 21 R HA 0.320 4.656 4.340 -0.007 0.000 0.295 21 R C -1.057 175.346 176.300 0.172 0.000 1.075 21 R CA -0.273 55.889 56.100 0.103 0.000 1.005 21 R CB -0.006 30.316 30.300 0.037 0.000 0.987 21 R HN 0.351 nan 8.270 nan 0.000 0.452 22 F N 6.844 126.826 119.950 0.053 0.000 2.449 22 F HA 0.470 4.994 4.527 -0.006 0.000 0.342 22 F C -1.032 174.803 175.800 0.058 0.000 1.127 22 F CA -0.950 57.076 58.000 0.044 0.000 0.975 22 F CB 0.913 39.956 39.000 0.072 0.000 1.146 22 F HN 0.287 nan 8.300 nan 0.000 0.444 23 I N 5.686 125.848 120.570 -0.681 0.000 2.474 23 I HA 0.626 4.792 4.170 -0.007 0.000 0.294 23 I C -0.483 175.133 176.117 -0.835 0.000 1.005 23 I CA -0.782 60.181 61.300 -0.561 0.000 1.113 23 I CB 1.333 39.166 38.000 -0.278 0.000 1.289 23 I HN 0.747 nan 8.210 nan 0.000 0.436 24 A N 6.450 128.917 122.820 -0.587 0.000 2.356 24 A HA 0.807 5.123 4.320 -0.007 0.000 0.310 24 A C -0.716 176.756 177.584 -0.188 0.000 1.075 24 A CA -0.537 51.261 52.037 -0.397 0.000 0.746 24 A CB 1.845 20.357 19.000 -0.814 0.000 1.221 24 A HN 0.575 nan 8.150 nan 0.000 0.443 25 V N -0.172 119.774 119.914 0.053 0.000 2.735 25 V HA 0.992 5.108 4.120 -0.007 0.000 0.310 25 V C 0.100 176.265 176.094 0.119 0.000 1.061 25 V CA -0.134 62.199 62.300 0.054 0.000 0.913 25 V CB 1.522 33.414 31.823 0.115 0.000 1.005 25 V HN 1.453 nan 8.190 nan 0.000 0.428 26 G N 2.150 110.801 108.800 -0.249 0.000 2.461 26 G HA2 0.704 4.660 3.960 -0.007 0.000 0.323 26 G HA3 0.704 4.660 3.960 -0.007 0.000 0.323 26 G C -1.850 172.800 174.900 -0.417 0.000 1.229 26 G CA -0.673 44.009 45.100 -0.697 0.000 0.941 26 G HN 0.721 nan 8.290 nan 0.000 0.477 27 Y N 0.356 120.667 120.300 0.019 0.000 2.499 27 Y HA 0.530 5.076 4.550 -0.006 0.000 0.347 27 Y C -0.133 176.088 175.900 0.536 0.000 0.987 27 Y CA -0.925 57.411 58.100 0.394 0.000 1.044 27 Y CB 3.052 41.723 38.460 0.352 0.000 1.245 27 Y HN 0.359 nan 8.280 nan 0.000 0.461 28 V N 3.963 124.266 119.914 0.648 0.000 2.378 28 V HA 0.262 4.378 4.120 -0.007 0.000 0.288 28 V C -0.291 176.062 176.094 0.432 0.000 1.016 28 V CA -0.818 61.731 62.300 0.415 0.000 0.840 28 V CB 0.758 32.704 31.823 0.205 0.000 0.994 28 V HN 0.991 nan 8.190 nan 0.000 0.431 29 D N 3.242 123.863 120.400 0.367 0.000 3.608 29 D HA -0.242 4.395 4.640 -0.007 0.000 0.152 29 D C 0.478 177.001 176.300 0.372 0.000 0.971 29 D CA 1.667 55.857 54.000 0.317 0.000 1.072 29 D CB -0.301 40.704 40.800 0.342 0.000 0.507 29 D HN 0.692 nan 8.370 nan 0.000 0.520 30 D N 0.947 121.554 120.400 0.346 0.000 2.370 30 D HA 0.118 4.754 4.640 -0.007 0.000 0.230 30 D C -0.206 176.507 176.300 0.689 0.000 1.143 30 D CA 0.484 54.748 54.000 0.440 0.000 0.834 30 D CB 0.019 40.904 40.800 0.141 0.000 0.944 30 D HN 0.054 nan 8.370 nan 0.000 0.504 31 T N 0.966 115.907 114.554 0.645 0.000 2.791 31 T HA 0.144 4.490 4.350 -0.007 0.000 0.288 31 T C 0.045 174.850 174.700 0.175 0.000 0.999 31 T CA -0.540 61.832 62.100 0.453 0.000 0.952 31 T CB 2.342 71.498 68.868 0.480 0.000 0.938 31 T HN -0.008 nan 8.240 nan 0.000 0.444 32 Q N 2.684 122.327 119.800 -0.260 0.000 2.332 32 Q HA 0.258 4.594 4.340 -0.007 0.000 0.263 32 Q C -0.088 175.806 176.000 -0.177 0.000 0.979 32 Q CA -0.001 55.411 55.803 -0.652 0.000 0.885 32 Q CB 0.324 28.632 28.738 -0.717 0.000 1.218 32 Q HN 0.851 nan 8.270 nan 0.000 0.405 33 F N 2.401 122.172 119.950 -0.298 0.000 2.834 33 F HA 0.331 4.854 4.527 -0.006 0.000 0.332 33 F C -0.535 175.155 175.800 -0.184 0.000 1.056 33 F CA -0.447 57.349 58.000 -0.339 0.000 1.178 33 F CB 0.538 39.220 39.000 -0.530 0.000 1.037 33 F HN 0.206 nan 8.300 nan 0.000 0.580 34 V N 0.292 119.856 119.914 -0.583 0.000 3.147 34 V HA 0.809 4.925 4.120 -0.007 0.000 0.306 34 V C -1.001 174.982 176.094 -0.184 0.000 1.209 34 V CA -1.238 60.928 62.300 -0.223 0.000 1.023 34 V CB 1.968 33.757 31.823 -0.057 0.000 1.059 34 V HN 0.548 nan 8.190 nan 0.000 0.435 35 R N 1.718 122.188 120.500 -0.050 0.000 2.739 35 R HA 0.864 5.200 4.340 -0.007 0.000 0.271 35 R C -2.186 174.121 176.300 0.011 0.000 1.010 35 R CA -0.699 55.357 56.100 -0.072 0.000 0.897 35 R CB 2.325 32.566 30.300 -0.098 0.000 1.236 35 R HN 0.972 nan 8.270 nan 0.000 0.466 36 F N 1.376 121.172 119.950 -0.257 0.000 2.588 36 F HA 0.412 4.935 4.527 -0.007 0.000 0.314 36 F C -1.884 173.796 175.800 -0.200 0.000 1.134 36 F CA -0.555 57.327 58.000 -0.196 0.000 0.961 36 F CB 2.410 41.219 39.000 -0.317 0.000 1.239 36 F HN 0.716 nan 8.300 nan 0.000 0.448 37 D N 2.899 122.891 120.400 -0.681 0.000 2.686 37 D HA 0.190 4.826 4.640 -0.007 0.000 0.249 37 D C 0.418 176.393 176.300 -0.542 0.000 1.260 37 D CA -0.040 53.704 54.000 -0.426 0.000 0.910 37 D CB 2.086 42.723 40.800 -0.271 0.000 1.323 37 D HN 0.516 nan 8.370 nan 0.000 0.561 38 S N 2.350 117.924 115.700 -0.210 0.000 2.507 38 S HA -0.119 4.347 4.470 -0.007 0.000 0.235 38 S C 0.973 175.528 174.600 -0.075 0.000 0.988 38 S CA 0.647 58.814 58.200 -0.054 0.000 0.944 38 S CB 0.144 63.497 63.200 0.255 0.000 0.762 38 S HN 0.356 nan 8.310 nan 0.000 0.526 39 D N 1.941 122.282 120.400 -0.098 0.000 2.348 39 D HA 0.391 5.027 4.640 -0.007 0.000 0.211 39 D C 0.970 177.209 176.300 -0.103 0.000 0.998 39 D CA 0.493 54.448 54.000 -0.075 0.000 0.873 39 D CB -0.061 40.704 40.800 -0.058 0.000 0.925 39 D HN 0.594 nan 8.370 nan 0.000 0.524 40 A N 0.480 123.203 122.820 -0.163 0.000 2.507 40 A HA 0.347 4.663 4.320 -0.007 0.000 0.235 40 A C 1.693 179.211 177.584 -0.109 0.000 1.070 40 A CA 0.534 52.482 52.037 -0.149 0.000 0.768 40 A CB 0.365 19.244 19.000 -0.202 0.000 1.011 40 A HN 0.164 nan 8.150 nan 0.000 0.502 41 A N 1.170 123.940 122.820 -0.084 0.000 1.908 41 A HA 0.095 4.411 4.320 -0.007 0.000 0.218 41 A C 1.305 178.857 177.584 -0.052 0.000 1.181 41 A CA 1.953 53.955 52.037 -0.058 0.000 0.627 41 A CB -0.312 18.659 19.000 -0.049 0.000 0.818 41 A HN 0.854 nan 8.150 nan 0.000 0.445 42 S N 0.807 116.470 115.700 -0.062 0.000 2.542 42 S HA 0.459 4.925 4.470 -0.007 0.000 0.245 42 S C -2.895 171.661 174.600 -0.073 0.000 1.325 42 S CA -0.956 57.216 58.200 -0.047 0.000 1.176 42 S CB 1.091 64.273 63.200 -0.030 0.000 1.045 42 S HN 0.128 nan 8.310 nan 0.000 0.481 43 P HA 0.139 nan 4.420 nan 0.000 0.264 43 P C -0.233 177.036 177.300 -0.052 0.000 1.229 43 P CA 0.130 63.095 63.100 -0.224 0.000 0.780 43 P CB 0.173 31.745 31.700 -0.212 0.000 0.808 44 R N 0.560 121.020 120.500 -0.067 0.000 2.764 44 R HA 0.577 4.913 4.340 -0.007 0.000 0.270 44 R C -1.147 175.338 176.300 0.309 0.000 1.014 44 R CA -0.864 55.365 56.100 0.214 0.000 0.904 44 R CB 0.275 30.650 30.300 0.125 0.000 1.236 44 R HN 0.059 nan 8.270 nan 0.000 0.466 45 T N 1.730 116.601 114.554 0.528 0.000 2.853 45 T HA 0.135 4.481 4.350 -0.007 0.000 0.298 45 T C -0.410 174.463 174.700 0.289 0.000 0.978 45 T CA -0.036 62.393 62.100 0.548 0.000 1.152 45 T CB 0.447 69.757 68.868 0.737 0.000 0.914 45 T HN 0.417 nan 8.240 nan 0.000 0.539 46 E N 3.746 124.039 120.200 0.156 0.000 2.238 46 E HA 0.351 4.697 4.350 -0.007 0.000 0.267 46 E C -2.478 174.104 176.600 -0.030 0.000 0.887 46 E CA -2.531 53.816 56.400 -0.089 0.000 0.769 46 E CB 1.751 31.388 29.700 -0.105 0.000 1.187 46 E HN 0.362 nan 8.360 nan 0.000 0.416 47 P HA 0.133 nan 4.420 nan 0.000 0.275 47 P C -0.233 177.018 177.300 -0.081 0.000 1.228 47 P CA -0.278 62.818 63.100 -0.008 0.000 0.786 47 P CB 0.990 32.618 31.700 -0.120 0.000 0.927 48 R N 0.249 120.689 120.500 -0.100 0.000 2.539 48 R HA 0.478 4.814 4.340 -0.007 0.000 0.342 48 R C -0.020 176.165 176.300 -0.191 0.000 0.941 48 R CA -0.224 55.789 56.100 -0.145 0.000 1.146 48 R CB 0.674 30.879 30.300 -0.159 0.000 1.541 48 R HN 0.551 nan 8.270 nan 0.000 0.525 49 A N 1.134 123.773 122.820 -0.301 0.000 2.449 49 A HA 0.640 4.956 4.320 -0.007 0.000 0.302 49 A C -2.246 175.043 177.584 -0.492 0.000 1.048 49 A CA -1.261 50.487 52.037 -0.481 0.000 0.708 49 A CB 2.000 20.445 19.000 -0.926 0.000 1.274 49 A HN -0.208 nan 8.150 nan 0.000 0.410 50 P HA -0.137 nan 4.420 nan 0.000 0.216 50 P C 1.449 178.698 177.300 -0.086 0.000 1.150 50 P CA 1.590 64.612 63.100 -0.131 0.000 0.837 50 P CB -0.112 31.581 31.700 -0.011 0.000 0.786 51 W N -0.884 120.434 121.300 0.030 0.000 2.538 51 W HA 0.008 4.664 4.660 -0.007 0.000 0.254 51 W C 1.173 177.710 176.519 0.031 0.000 1.249 51 W CA 0.011 57.367 57.345 0.019 0.000 1.253 51 W CB -1.355 28.098 29.460 -0.012 0.000 1.130 51 W HN -0.071 nan 8.180 nan 0.000 0.618 52 I N 1.560 121.994 120.570 -0.226 0.000 3.578 52 I HA -0.045 4.121 4.170 -0.007 0.000 0.295 52 I C 2.157 178.406 176.117 0.219 0.000 1.280 52 I CA 0.850 62.124 61.300 -0.042 0.000 1.347 52 I CB -0.235 37.670 38.000 -0.157 0.000 1.051 52 I HN -0.127 nan 8.210 nan 0.000 0.460 53 E N 0.312 120.609 120.200 0.162 0.000 2.150 53 E HA -0.285 4.062 4.350 -0.007 0.000 0.193 53 E C 1.932 178.684 176.600 0.255 0.000 0.985 53 E CA 1.329 57.858 56.400 0.214 0.000 0.814 53 E CB -0.183 29.560 29.700 0.071 0.000 0.752 53 E HN 0.695 nan 8.360 nan 0.000 0.466 54 Q N 1.189 121.102 119.800 0.188 0.000 2.291 54 Q HA -0.103 4.233 4.340 -0.007 0.000 0.206 54 Q C 0.227 176.334 176.000 0.180 0.000 0.976 54 Q CA 0.689 56.590 55.803 0.164 0.000 0.875 54 Q CB -0.193 28.621 28.738 0.128 0.000 0.927 54 Q HN 0.045 nan 8.270 nan 0.000 0.450 55 E N 1.813 122.108 120.200 0.158 0.000 2.481 55 E HA 0.059 4.405 4.350 -0.007 0.000 0.263 55 E C 0.306 177.056 176.600 0.249 0.000 0.992 55 E CA 0.882 57.295 56.400 0.022 0.000 0.938 55 E CB 0.343 29.681 29.700 -0.604 0.000 0.933 55 E HN 0.393 nan 8.360 nan 0.000 0.453 56 G N 2.561 111.485 108.800 0.207 0.000 2.580 56 G HA2 0.218 4.174 3.960 -0.007 0.000 0.278 56 G HA3 0.218 4.174 3.960 -0.007 0.000 0.278 56 G C -1.633 173.501 174.900 0.390 0.000 1.212 56 G CA -1.019 44.246 45.100 0.276 0.000 0.939 56 G HN 0.289 nan 8.290 nan 0.000 0.513 57 P HA -0.062 nan 4.420 nan 0.000 0.218 57 P C 1.533 179.004 177.300 0.285 0.000 1.148 57 P CA 1.028 64.344 63.100 0.360 0.000 0.822 57 P CB 0.270 32.103 31.700 0.222 0.000 0.784 58 E N -1.433 118.895 120.200 0.212 0.000 2.085 58 E HA -0.243 4.103 4.350 -0.007 0.000 0.194 58 E C 1.974 178.650 176.600 0.127 0.000 0.994 58 E CA 1.216 57.708 56.400 0.154 0.000 0.801 58 E CB -0.660 29.125 29.700 0.143 0.000 0.743 58 E HN 0.355 nan 8.360 nan 0.000 0.453 59 Y N -0.065 120.225 120.300 -0.016 0.000 2.145 59 Y HA -0.251 4.295 4.550 -0.007 0.000 0.286 59 Y C 1.816 177.552 175.900 -0.273 0.000 1.145 59 Y CA 1.778 59.755 58.100 -0.204 0.000 1.148 59 Y CB -0.457 37.818 38.460 -0.308 0.000 0.981 59 Y HN 0.051 nan 8.280 nan 0.000 0.507 60 W N 0.822 122.265 121.300 0.237 0.000 2.402 60 W HA -0.153 4.503 4.660 -0.007 0.000 0.286 60 W C 2.404 178.942 176.519 0.033 0.000 1.221 60 W CA 1.097 58.524 57.345 0.136 0.000 1.257 60 W CB -0.373 29.205 29.460 0.196 0.000 1.120 60 W HN 0.118 nan 8.180 nan 0.000 0.551 61 D N 0.327 120.851 120.400 0.206 0.000 2.078 61 D HA -0.179 4.457 4.640 -0.007 0.000 0.193 61 D C 2.147 178.433 176.300 -0.024 0.000 0.990 61 D CA 1.340 55.402 54.000 0.103 0.000 0.827 61 D CB -0.009 40.846 40.800 0.090 0.000 0.975 61 D HN -0.049 nan 8.370 nan 0.000 0.451 62 R N 1.291 121.723 120.500 -0.113 0.000 2.112 62 R HA -0.133 4.203 4.340 -0.007 0.000 0.242 62 R C 2.035 178.124 176.300 -0.353 0.000 1.137 62 R CA 1.524 57.486 56.100 -0.230 0.000 0.944 62 R CB -0.682 29.448 30.300 -0.283 0.000 0.857 62 R HN 0.230 nan 8.270 nan 0.000 0.435 63 N N -0.918 117.519 118.700 -0.438 0.000 2.061 63 N HA -0.163 4.573 4.740 -0.007 0.000 0.193 63 N C 1.554 176.834 175.510 -0.384 0.000 1.030 63 N CA 2.237 54.985 53.050 -0.504 0.000 0.856 63 N CB -0.331 37.995 38.487 -0.269 0.000 1.023 63 N HN 0.335 nan 8.380 nan 0.000 0.424 64 T N 1.664 116.186 114.554 -0.054 0.000 2.821 64 T HA -0.057 4.289 4.350 -0.007 0.000 0.267 64 T C 1.840 176.487 174.700 -0.089 0.000 1.046 64 T CA 0.812 62.957 62.100 0.076 0.000 1.139 64 T CB -0.020 68.981 68.868 0.222 0.000 0.871 64 T HN 0.185 nan 8.240 nan 0.000 0.454 65 Q N 0.551 120.268 119.800 -0.138 0.000 2.167 65 Q HA 0.086 4.422 4.340 -0.007 0.000 0.202 65 Q C 2.325 178.170 176.000 -0.258 0.000 0.970 65 Q CA 1.032 56.743 55.803 -0.154 0.000 0.855 65 Q CB -0.466 28.199 28.738 -0.122 0.000 0.911 65 Q HN 0.550 nan 8.270 nan 0.000 0.438 66 I N -0.423 119.897 120.570 -0.416 0.000 2.286 66 I HA -0.212 3.954 4.170 -0.007 0.000 0.245 66 I C 1.671 177.488 176.117 -0.501 0.000 1.104 66 I CA 0.817 61.818 61.300 -0.499 0.000 1.397 66 I CB -0.237 37.357 38.000 -0.677 0.000 1.072 66 I HN 0.019 nan 8.210 nan 0.000 0.417 67 F N 1.219 120.881 119.950 -0.479 0.000 2.259 67 F HA -0.094 4.430 4.527 -0.005 0.000 0.298 67 F C 2.371 177.672 175.800 -0.830 0.000 1.088 67 F CA 1.028 58.553 58.000 -0.790 0.000 1.358 67 F CB -0.857 37.361 39.000 -1.303 0.000 1.040 67 F HN -0.090 nan 8.300 nan 0.000 0.505 68 K N -0.344 119.825 120.400 -0.385 0.000 2.057 68 K HA -0.096 4.220 4.320 -0.007 0.000 0.206 68 K C 2.033 178.540 176.600 -0.155 0.000 1.050 68 K CA 1.788 58.005 56.287 -0.117 0.000 0.935 68 K CB -0.567 31.943 32.500 0.016 0.000 0.715 68 K HN 0.126 nan 8.250 nan 0.000 0.439 69 T N 1.584 116.022 114.554 -0.193 0.000 2.684 69 T HA -0.130 4.216 4.350 -0.007 0.000 0.267 69 T C 1.587 176.143 174.700 -0.239 0.000 1.036 69 T CA 1.326 63.316 62.100 -0.183 0.000 1.148 69 T CB -0.287 68.471 68.868 -0.183 0.000 0.863 69 T HN 0.217 nan 8.240 nan 0.000 0.436 70 N N 0.681 119.171 118.700 -0.350 0.000 2.166 70 N HA -0.086 4.650 4.740 -0.007 0.000 0.186 70 N C 2.046 177.173 175.510 -0.639 0.000 1.019 70 N CA 1.317 54.084 53.050 -0.472 0.000 0.856 70 N CB -0.550 37.528 38.487 -0.683 0.000 0.993 70 N HN 0.368 nan 8.380 nan 0.000 0.426 71 T N 2.026 116.168 114.554 -0.687 0.000 2.665 71 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 71 T C 1.880 176.513 174.700 -0.112 0.000 1.035 71 T CA 1.179 63.071 62.100 -0.346 0.000 1.151 71 T CB -0.065 68.818 68.868 0.025 0.000 0.862 71 T HN 0.265 nan 8.240 nan 0.000 0.438 72 Q N 0.596 120.331 119.800 -0.107 0.000 2.020 72 Q HA -0.029 4.308 4.340 -0.007 0.000 0.198 72 Q C 2.726 178.682 176.000 -0.072 0.000 0.974 72 Q CA 1.425 57.192 55.803 -0.059 0.000 0.829 72 Q CB -1.290 27.413 28.738 -0.059 0.000 0.894 72 Q HN 0.475 nan 8.270 nan 0.000 0.433 73 T N 1.038 115.516 114.554 -0.127 0.000 2.665 73 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 73 T C 1.802 176.380 174.700 -0.204 0.000 1.035 73 T CA 1.630 63.626 62.100 -0.173 0.000 1.151 73 T CB -0.526 68.207 68.868 -0.225 0.000 0.862 73 T HN 0.271 nan 8.240 nan 0.000 0.438 74 Y N 1.331 121.573 120.300 -0.096 0.000 2.224 74 Y HA -0.077 4.469 4.550 -0.006 0.000 0.289 74 Y C 2.670 178.588 175.900 0.030 0.000 1.146 74 Y CA 1.010 59.114 58.100 0.007 0.000 1.182 74 Y CB -0.198 38.301 38.460 0.066 0.000 0.983 74 Y HN 0.094 nan 8.280 nan 0.000 0.524 75 R N 0.312 120.889 120.500 0.128 0.000 2.105 75 R HA -0.178 4.158 4.340 -0.007 0.000 0.239 75 R C 1.952 178.269 176.300 0.028 0.000 1.135 75 R CA 1.790 57.942 56.100 0.086 0.000 0.967 75 R CB -0.347 29.991 30.300 0.063 0.000 0.861 75 R HN 0.557 nan 8.270 nan 0.000 0.442 76 E N 0.236 120.425 120.200 -0.018 0.000 2.107 76 E HA -0.072 4.274 4.350 -0.007 0.000 0.191 76 E C 1.974 178.524 176.600 -0.083 0.000 0.982 76 E CA 1.011 57.380 56.400 -0.051 0.000 0.809 76 E CB -0.084 29.578 29.700 -0.064 0.000 0.756 76 E HN 0.160 nan 8.360 nan 0.000 0.459 77 S N 1.630 117.276 115.700 -0.092 0.000 2.368 77 S HA -0.110 4.356 4.470 -0.007 0.000 0.225 77 S C 2.117 176.649 174.600 -0.113 0.000 1.030 77 S CA 0.817 58.944 58.200 -0.122 0.000 0.999 77 S CB -0.274 62.844 63.200 -0.138 0.000 0.844 77 S HN 0.160 nan 8.310 nan 0.000 0.459 78 L N 1.007 122.237 121.223 0.012 0.000 2.012 78 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 78 L C 2.779 179.623 176.870 -0.044 0.000 1.073 78 L CA 1.401 56.274 54.840 0.055 0.000 0.748 78 L CB -0.409 41.734 42.059 0.140 0.000 0.891 78 L HN 0.246 nan 8.230 nan 0.000 0.431 79 R N -0.391 120.072 120.500 -0.061 0.000 2.073 79 R HA -0.149 4.187 4.340 -0.007 0.000 0.234 79 R C 2.137 178.313 176.300 -0.206 0.000 1.134 79 R CA 1.571 57.616 56.100 -0.091 0.000 0.952 79 R CB -0.515 29.747 30.300 -0.064 0.000 0.850 79 R HN 0.411 nan 8.270 nan 0.000 0.433 80 N N 0.866 119.385 118.700 -0.302 0.000 2.043 80 N HA -0.164 4.572 4.740 -0.007 0.000 0.193 80 N C 1.753 176.646 175.510 -1.027 0.000 1.037 80 N CA 1.286 53.982 53.050 -0.590 0.000 0.851 80 N CB -0.364 37.793 38.487 -0.550 0.000 1.027 80 N HN 0.054 nan 8.380 nan 0.000 0.422 81 L N 0.995 121.721 121.223 -0.827 0.000 2.141 81 L HA 0.002 4.338 4.340 -0.007 0.000 0.209 81 L C 2.415 179.036 176.870 -0.415 0.000 1.094 81 L CA 1.016 55.389 54.840 -0.778 0.000 0.763 81 L CB -0.492 41.044 42.059 -0.872 0.000 0.908 81 L HN 0.150 nan 8.230 nan 0.000 0.437 82 R N -0.329 120.008 120.500 -0.271 0.000 2.083 82 R HA -0.175 4.161 4.340 -0.007 0.000 0.237 82 R C 2.243 178.493 176.300 -0.082 0.000 1.137 82 R CA 1.614 57.637 56.100 -0.129 0.000 0.951 82 R CB -0.707 29.544 30.300 -0.082 0.000 0.851 82 R HN 0.419 nan 8.270 nan 0.000 0.434 83 G N -0.297 108.409 108.800 -0.155 0.000 2.440 83 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.218 83 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.218 83 G C 0.938 175.836 174.900 -0.003 0.000 1.154 83 G CA 0.762 45.811 45.100 -0.084 0.000 0.767 83 G HN 0.333 nan 8.290 nan 0.000 0.552 84 Y N -0.354 119.845 120.300 -0.170 0.000 2.274 84 Y HA 0.000 4.546 4.550 -0.007 0.000 0.290 84 Y C 1.850 177.505 175.900 -0.409 0.000 1.145 84 Y CA -0.120 57.790 58.100 -0.317 0.000 1.203 84 Y CB -0.726 37.455 38.460 -0.466 0.000 0.984 84 Y HN 0.333 nan 8.280 nan 0.000 0.533 85 Y N -0.076 120.261 120.300 0.062 0.000 2.493 85 Y HA 0.139 4.687 4.550 -0.003 0.000 0.275 85 Y C 0.325 176.249 175.900 0.039 0.000 1.183 85 Y CA -0.644 57.488 58.100 0.054 0.000 1.258 85 Y CB -0.992 37.509 38.460 0.068 0.000 1.108 85 Y HN 0.143 nan 8.280 nan 0.000 0.521 86 N N 0.236 119.002 118.700 0.110 0.000 2.710 86 N HA -0.259 4.477 4.740 -0.007 0.000 0.249 86 N C -0.569 174.996 175.510 0.091 0.000 1.059 86 N CA 0.503 53.601 53.050 0.080 0.000 0.720 86 N CB -1.115 37.412 38.487 0.067 0.000 0.983 86 N HN 0.511 nan 8.380 nan 0.000 0.544 87 Q N 0.208 120.066 119.800 0.096 0.000 2.354 87 Q HA 0.350 4.686 4.340 -0.007 0.000 0.244 87 Q C 0.526 176.576 176.000 0.083 0.000 0.969 87 Q CA -0.362 55.499 55.803 0.097 0.000 0.885 87 Q CB 1.053 29.828 28.738 0.061 0.000 1.241 87 Q HN 0.346 nan 8.270 nan 0.000 0.461 88 S N 0.998 116.761 115.700 0.104 0.000 2.584 88 S HA -0.031 4.435 4.470 -0.007 0.000 0.270 88 S C 0.569 175.227 174.600 0.098 0.000 1.346 88 S CA -0.141 58.111 58.200 0.086 0.000 1.018 88 S CB 0.629 63.878 63.200 0.082 0.000 0.899 88 S HN 0.652 nan 8.310 nan 0.000 0.542 89 E N 1.824 122.066 120.200 0.070 0.000 2.481 89 E HA 0.051 4.398 4.350 -0.007 0.000 0.195 89 E C 1.879 178.522 176.600 0.073 0.000 1.047 89 E CA 0.559 57.001 56.400 0.069 0.000 0.867 89 E CB -0.148 29.578 29.700 0.044 0.000 0.858 89 E HN 0.746 nan 8.360 nan 0.000 0.513 90 A N 1.480 124.340 122.820 0.067 0.000 2.014 90 A HA 0.060 4.376 4.320 -0.007 0.000 0.218 90 A C 1.470 179.077 177.584 0.038 0.000 1.163 90 A CA 0.880 52.944 52.037 0.046 0.000 0.652 90 A CB -0.232 18.787 19.000 0.033 0.000 0.808 90 A HN 0.211 nan 8.150 nan 0.000 0.449 91 G N -0.445 108.396 108.800 0.068 0.000 2.420 91 G HA2 0.417 4.373 3.960 -0.007 0.000 0.284 91 G HA3 0.417 4.373 3.960 -0.007 0.000 0.284 91 G C -0.041 174.796 174.900 -0.104 0.000 1.177 91 G CA 0.412 45.491 45.100 -0.036 0.000 0.841 91 G HN 0.323 nan 8.290 nan 0.000 0.527 92 S N 0.775 116.322 115.700 -0.255 0.000 2.513 92 S HA 0.458 4.925 4.470 -0.007 0.000 0.276 92 S C -0.285 174.008 174.600 -0.512 0.000 1.254 92 S CA -0.680 57.386 58.200 -0.222 0.000 1.053 92 S CB 0.201 63.317 63.200 -0.140 0.000 0.958 92 S HN 0.598 nan 8.310 nan 0.000 0.491 93 H N 2.853 121.899 119.070 -0.040 0.000 2.894 93 H HA 0.550 5.103 4.556 -0.005 0.000 0.368 93 H C -0.787 174.480 175.328 -0.102 0.000 1.181 93 H CA -0.703 55.269 56.048 -0.127 0.000 1.146 93 H CB 1.599 31.306 29.762 -0.091 0.000 1.839 93 H HN 0.542 nan 8.280 nan 0.000 0.557 94 I N 2.476 122.994 120.570 -0.087 0.000 2.466 94 I HA 0.271 4.437 4.170 -0.007 0.000 0.289 94 I C -0.309 175.826 176.117 0.030 0.000 1.026 94 I CA -0.481 60.805 61.300 -0.023 0.000 1.078 94 I CB 2.051 40.021 38.000 -0.050 0.000 1.249 94 I HN 0.212 nan 8.210 nan 0.000 0.429 95 I N 5.943 126.623 120.570 0.184 0.000 2.359 95 I HA 0.358 4.524 4.170 -0.007 0.000 0.294 95 I C -0.316 175.920 176.117 0.198 0.000 0.987 95 I CA -0.389 61.070 61.300 0.266 0.000 1.225 95 I CB 1.408 39.650 38.000 0.403 0.000 1.366 95 I HN 0.525 nan 8.210 nan 0.000 0.466 96 Q N 5.511 125.436 119.800 0.209 0.000 2.377 96 Q HA 0.665 5.001 4.340 -0.007 0.000 0.271 96 Q C -0.837 175.326 176.000 0.271 0.000 1.077 96 Q CA -0.938 54.983 55.803 0.196 0.000 0.820 96 Q CB 3.234 32.068 28.738 0.159 0.000 1.347 96 Q HN 0.482 nan 8.270 nan 0.000 0.444 97 R N 2.205 122.869 120.500 0.273 0.000 2.673 97 R HA 0.661 4.997 4.340 -0.007 0.000 0.281 97 R C -1.663 174.730 176.300 0.156 0.000 0.991 97 R CA -0.500 55.774 56.100 0.291 0.000 0.896 97 R CB 1.401 31.939 30.300 0.397 0.000 1.201 97 R HN 0.763 nan 8.270 nan 0.000 0.457 98 M N 3.065 122.742 119.600 0.128 0.000 2.267 98 M HA 0.498 4.974 4.480 -0.007 0.000 0.289 98 M C -1.819 174.494 176.300 0.020 0.000 1.043 98 M CA -0.916 54.311 55.300 -0.122 0.000 0.928 98 M CB 2.060 34.568 32.600 -0.153 0.000 1.613 98 M HN 0.657 nan 8.290 nan 0.000 0.450 99 Y N 0.190 120.401 120.300 -0.149 0.000 2.597 99 Y HA 1.002 5.548 4.550 -0.007 0.000 0.340 99 Y C -0.496 175.463 175.900 0.098 0.000 1.097 99 Y CA -0.268 57.854 58.100 0.037 0.000 1.037 99 Y CB 1.441 39.948 38.460 0.079 0.000 1.305 99 Y HN 1.197 nan 8.280 nan 0.000 0.463 100 G N -0.502 108.517 108.800 0.365 0.000 2.345 100 G HA2 0.428 4.384 3.960 -0.007 0.000 0.285 100 G HA3 0.428 4.384 3.960 -0.007 0.000 0.285 100 G C -1.730 173.351 174.900 0.302 0.000 1.297 100 G CA -0.480 44.811 45.100 0.319 0.000 0.875 100 G HN 1.568 nan 8.290 nan 0.000 0.506 101 c N -0.648 118.089 118.600 0.228 0.000 2.563 101 c HA 0.855 5.421 4.570 -0.007 0.000 0.314 101 c C -1.201 172.992 174.090 0.171 0.000 1.199 101 c CA -1.321 55.113 56.329 0.176 0.000 1.564 101 c CB 1.507 44.068 42.510 0.084 0.000 2.173 101 c HN 0.648 nan 8.230 nan 0.000 0.485 102 D N 2.182 122.680 120.400 0.163 0.000 2.256 102 D HA 0.600 5.236 4.640 -0.007 0.000 0.240 102 D C -0.392 175.960 176.300 0.087 0.000 1.062 102 D CA 0.010 54.093 54.000 0.138 0.000 0.832 102 D CB 1.633 42.532 40.800 0.165 0.000 1.135 102 D HN 0.574 nan 8.370 nan 0.000 0.484 103 L N 1.431 122.705 121.223 0.085 0.000 2.322 103 L HA 0.550 4.886 4.340 -0.007 0.000 0.279 103 L C 1.268 178.160 176.870 0.038 0.000 1.036 103 L CA -0.908 53.969 54.840 0.062 0.000 0.807 103 L CB 1.679 43.789 42.059 0.085 0.000 1.226 103 L HN 0.325 nan 8.230 nan 0.000 0.433 104 G N 1.674 110.485 108.800 0.019 0.000 2.616 104 G HA2 0.252 4.208 3.960 -0.007 0.000 0.268 104 G HA3 0.252 4.208 3.960 -0.007 0.000 0.268 104 G C -1.568 173.330 174.900 -0.003 0.000 1.213 104 G CA -0.893 44.206 45.100 -0.001 0.000 0.926 104 G HN 0.489 nan 8.290 nan 0.000 0.523 105 P HA -0.169 nan 4.420 nan 0.000 0.217 105 P C 0.881 178.184 177.300 0.005 0.000 1.148 105 P CA 1.770 64.859 63.100 -0.019 0.000 0.828 105 P CB 0.011 31.695 31.700 -0.027 0.000 0.783 106 D N -1.107 119.295 120.400 0.002 0.000 2.264 106 D HA 0.007 4.643 4.640 -0.007 0.000 0.208 106 D C 1.613 177.917 176.300 0.008 0.000 0.966 106 D CA 1.256 55.258 54.000 0.003 0.000 0.864 106 D CB -1.131 39.667 40.800 -0.003 0.000 0.933 106 D HN 0.323 nan 8.370 nan 0.000 0.499 107 G N 0.370 109.181 108.800 0.019 0.000 2.157 107 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.239 107 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.239 107 G C 0.242 175.144 174.900 0.004 0.000 0.982 107 G CA 0.031 45.143 45.100 0.019 0.000 0.650 107 G HN 0.732 nan 8.290 nan 0.000 0.527 108 R N -0.200 120.301 120.500 0.002 0.000 2.500 108 R HA 0.712 5.048 4.340 -0.007 0.000 0.275 108 R C 0.313 176.614 176.300 0.001 0.000 1.051 108 R CA -0.981 55.116 56.100 -0.005 0.000 1.088 108 R CB 1.144 31.438 30.300 -0.009 0.000 1.063 108 R HN 0.445 nan 8.270 nan 0.000 0.511 109 L N 3.332 124.553 121.223 -0.005 0.000 2.615 109 L HA -0.012 4.324 4.340 -0.007 0.000 0.271 109 L C 0.584 177.452 176.870 -0.002 0.000 1.183 109 L CA 0.547 55.386 54.840 -0.001 0.000 0.933 109 L CB 0.212 42.263 42.059 -0.013 0.000 1.199 109 L HN 0.852 nan 8.230 nan 0.000 0.487 110 L N 5.027 126.256 121.223 0.009 0.000 2.084 110 L HA 0.148 4.484 4.340 -0.007 0.000 0.202 110 L C 0.934 177.797 176.870 -0.012 0.000 1.074 110 L CA 0.837 55.679 54.840 0.004 0.000 0.757 110 L CB -0.060 42.011 42.059 0.019 0.000 0.918 110 L HN 0.845 nan 8.230 nan 0.000 0.444 111 R N -1.815 118.677 120.500 -0.013 0.000 2.712 111 R HA 0.519 4.855 4.340 -0.007 0.000 0.272 111 R C -0.950 175.301 176.300 -0.083 0.000 1.032 111 R CA -0.564 55.489 56.100 -0.080 0.000 0.874 111 R CB 0.667 30.875 30.300 -0.154 0.000 1.256 111 R HN -0.095 nan 8.270 nan 0.000 0.468 112 G N 0.245 108.961 108.800 -0.140 0.000 2.471 112 G HA2 0.618 4.574 3.960 -0.007 0.000 0.332 112 G HA3 0.618 4.574 3.960 -0.007 0.000 0.332 112 G C -1.152 173.609 174.900 -0.232 0.000 1.176 112 G CA -0.560 44.501 45.100 -0.066 0.000 0.949 112 G HN 0.550 nan 8.290 nan 0.000 0.488 113 H N -0.133 119.005 119.070 0.114 0.000 2.771 113 H HA 0.410 4.962 4.556 -0.006 0.000 0.361 113 H C -1.640 173.808 175.328 0.199 0.000 1.108 113 H CA -0.525 55.599 56.048 0.127 0.000 1.201 113 H CB 2.978 32.805 29.762 0.109 0.000 1.681 113 H HN 0.571 nan 8.280 nan 0.000 0.534 114 D N 2.446 123.037 120.400 0.318 0.000 2.365 114 D HA 0.185 4.821 4.640 -0.007 0.000 0.235 114 D C -1.117 175.426 176.300 0.404 0.000 1.368 114 D CA -0.304 53.913 54.000 0.362 0.000 1.001 114 D CB 1.105 42.087 40.800 0.303 0.000 1.364 114 D HN 0.417 nan 8.370 nan 0.000 0.577 115 Q N 1.079 121.099 119.800 0.366 0.000 2.387 115 Q HA 0.838 5.174 4.340 -0.007 0.000 0.273 115 Q C -0.951 175.272 176.000 0.373 0.000 1.089 115 Q CA -1.020 54.999 55.803 0.361 0.000 0.824 115 Q CB 2.502 31.407 28.738 0.278 0.000 1.367 115 Q HN 0.240 nan 8.270 nan 0.000 0.443 116 S N 0.131 116.067 115.700 0.392 0.000 2.549 116 S HA 0.892 5.358 4.470 -0.007 0.000 0.280 116 S C -1.477 173.348 174.600 0.374 0.000 1.109 116 S CA -0.727 57.713 58.200 0.400 0.000 0.905 116 S CB 1.831 65.317 63.200 0.476 0.000 1.081 116 S HN 0.669 nan 8.310 nan 0.000 0.477 117 A N 1.572 124.588 122.820 0.327 0.000 2.454 117 A HA 0.828 5.144 4.320 -0.007 0.000 0.302 117 A C -2.113 175.642 177.584 0.285 0.000 1.079 117 A CA -0.534 51.683 52.037 0.301 0.000 0.731 117 A CB 1.285 20.413 19.000 0.214 0.000 1.299 117 A HN 0.774 nan 8.150 nan 0.000 0.413 118 Y N 0.962 121.323 120.300 0.102 0.000 2.346 118 Y HA 0.435 4.983 4.550 -0.003 0.000 0.332 118 Y C -0.373 175.536 175.900 0.015 0.000 0.985 118 Y CA -0.817 57.284 58.100 0.000 0.000 1.112 118 Y CB 1.260 39.652 38.460 -0.114 0.000 1.170 118 Y HN 0.878 nan 8.280 nan 0.000 0.447 119 D N 4.458 124.564 120.400 -0.490 0.000 2.708 119 D HA -0.189 4.447 4.640 -0.007 0.000 0.236 119 D C 1.189 177.414 176.300 -0.126 0.000 1.146 119 D CA 1.991 55.783 54.000 -0.346 0.000 0.662 119 D CB -1.150 39.387 40.800 -0.438 0.000 1.059 119 D HN 1.279 nan 8.370 nan 0.000 0.428 120 G N -0.737 108.036 108.800 -0.045 0.000 2.155 120 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.257 120 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.257 120 G C 0.237 175.164 174.900 0.046 0.000 0.983 120 G CA 0.858 45.964 45.100 0.009 0.000 0.676 120 G HN 0.505 nan 8.290 nan 0.000 0.528 121 K N 0.515 120.961 120.400 0.077 0.000 2.207 121 K HA 0.430 4.746 4.320 -0.007 0.000 0.255 121 K C -0.586 176.126 176.600 0.186 0.000 0.941 121 K CA -0.977 55.379 56.287 0.115 0.000 0.825 121 K CB 1.395 33.963 32.500 0.113 0.000 1.119 121 K HN 0.160 nan 8.250 nan 0.000 0.430 122 D N 1.163 121.667 120.400 0.173 0.000 2.525 122 D HA -0.091 4.545 4.640 -0.007 0.000 0.235 122 D C -0.023 176.439 176.300 0.270 0.000 1.137 122 D CA 0.933 55.056 54.000 0.206 0.000 0.868 122 D CB 0.353 41.245 40.800 0.153 0.000 1.180 122 D HN 0.475 nan 8.370 nan 0.000 0.465 123 Y N 2.508 122.902 120.300 0.157 0.000 2.886 123 Y HA 0.428 4.973 4.550 -0.007 0.000 0.244 123 Y C -0.367 175.584 175.900 0.086 0.000 1.017 123 Y CA -0.206 57.982 58.100 0.147 0.000 1.389 123 Y CB 0.637 39.211 38.460 0.189 0.000 1.477 123 Y HN 0.415 nan 8.280 nan 0.000 0.466 124 I N 1.063 121.735 120.570 0.170 0.000 2.722 124 I HA 0.704 4.870 4.170 -0.007 0.000 0.295 124 I C -1.836 174.464 176.117 0.306 0.000 1.161 124 I CA -1.048 60.299 61.300 0.078 0.000 1.032 124 I CB 2.107 40.004 38.000 -0.170 0.000 1.244 124 I HN 0.212 nan 8.210 nan 0.000 0.421 125 A N 6.479 129.525 122.820 0.377 0.000 2.398 125 A HA 0.623 4.939 4.320 -0.007 0.000 0.301 125 A C -1.569 176.317 177.584 0.503 0.000 1.041 125 A CA -0.531 51.761 52.037 0.426 0.000 0.711 125 A CB 1.564 20.728 19.000 0.273 0.000 1.240 125 A HN 0.657 nan 8.150 nan 0.000 0.420 126 L N 2.351 123.824 121.223 0.417 0.000 2.462 126 L HA 0.205 4.541 4.340 -0.007 0.000 0.272 126 L C 0.381 177.218 176.870 -0.056 0.000 1.166 126 L CA 0.469 55.249 54.840 -0.099 0.000 0.880 126 L CB -0.267 41.634 42.059 -0.265 0.000 1.142 126 L HN 0.793 nan 8.230 nan 0.000 0.473 127 N N 3.068 121.690 118.700 -0.129 0.000 2.326 127 N HA -0.013 4.723 4.740 -0.007 0.000 0.239 127 N C 0.676 176.122 175.510 -0.106 0.000 1.301 127 N CA 0.044 53.050 53.050 -0.074 0.000 0.909 127 N CB 0.390 38.837 38.487 -0.067 0.000 1.156 127 N HN 0.754 nan 8.380 nan 0.000 0.462 128 E N 0.474 120.625 120.200 -0.082 0.000 2.204 128 E HA -0.237 4.109 4.350 -0.007 0.000 0.195 128 E C 0.608 177.147 176.600 -0.102 0.000 0.990 128 E CA 1.247 57.585 56.400 -0.103 0.000 0.821 128 E CB 0.022 29.672 29.700 -0.083 0.000 0.750 128 E HN 0.637 nan 8.360 nan 0.000 0.477 129 D N 0.412 120.755 120.400 -0.095 0.000 2.351 129 D HA -0.217 4.419 4.640 -0.007 0.000 0.216 129 D C 1.111 177.341 176.300 -0.117 0.000 0.968 129 D CA 0.673 54.617 54.000 -0.093 0.000 0.899 129 D CB -0.480 40.271 40.800 -0.081 0.000 0.907 129 D HN 0.398 nan 8.370 nan 0.000 0.514 130 L N -1.038 120.092 121.223 -0.155 0.000 4.001 130 L HA -0.257 4.080 4.340 -0.007 0.000 0.413 130 L C 0.589 177.326 176.870 -0.220 0.000 1.185 130 L CA 0.638 55.367 54.840 -0.186 0.000 0.963 130 L CB -2.417 39.572 42.059 -0.117 0.000 1.976 130 L HN 0.097 nan 8.230 nan 0.000 0.939 131 S N -2.321 113.235 115.700 -0.239 0.000 2.631 131 S HA 0.196 4.663 4.470 -0.007 0.000 0.246 131 S C 0.551 174.989 174.600 -0.270 0.000 1.068 131 S CA 0.371 58.447 58.200 -0.207 0.000 0.995 131 S CB 1.063 64.196 63.200 -0.112 0.000 0.944 131 S HN 0.630 nan 8.310 nan 0.000 0.529 132 S N -0.276 115.220 115.700 -0.340 0.000 2.697 132 S HA 0.807 5.273 4.470 -0.007 0.000 0.289 132 S C -1.834 172.528 174.600 -0.396 0.000 1.149 132 S CA -0.955 57.082 58.200 -0.273 0.000 0.850 132 S CB 1.172 64.322 63.200 -0.085 0.000 1.151 132 S HN 0.381 nan 8.310 nan 0.000 0.491 133 W N -0.061 121.271 121.300 0.053 0.000 2.864 133 W HA 0.616 5.272 4.660 -0.007 0.000 0.343 133 W C -0.727 175.809 176.519 0.027 0.000 1.109 133 W CA -0.566 56.817 57.345 0.063 0.000 1.192 133 W CB 2.357 31.862 29.460 0.075 0.000 1.426 133 W HN 0.584 nan 8.180 nan 0.000 0.529 134 T N 2.387 117.117 114.554 0.294 0.000 2.791 134 T HA 0.641 4.987 4.350 -0.007 0.000 0.288 134 T C -0.433 174.330 174.700 0.106 0.000 0.999 134 T CA -0.458 61.735 62.100 0.155 0.000 0.952 134 T CB 0.858 69.794 68.868 0.114 0.000 0.938 134 T HN 0.473 nan 8.240 nan 0.000 0.444 135 A N 2.047 124.872 122.820 0.009 0.000 2.292 135 A HA 0.774 5.090 4.320 -0.007 0.000 0.319 135 A C 1.256 178.773 177.584 -0.110 0.000 1.206 135 A CA -0.627 51.333 52.037 -0.130 0.000 0.835 135 A CB 0.677 19.551 19.000 -0.211 0.000 1.164 135 A HN 0.942 nan 8.150 nan 0.000 0.505 136 A N 1.949 124.687 122.820 -0.137 0.000 2.067 136 A HA 0.343 4.659 4.320 -0.007 0.000 0.217 136 A C 0.635 178.194 177.584 -0.041 0.000 1.156 136 A CA 1.722 53.733 52.037 -0.043 0.000 0.683 136 A CB -0.369 18.643 19.000 0.021 0.000 0.808 136 A HN 0.980 nan 8.150 nan 0.000 0.455 137 D N -5.574 114.760 120.400 -0.109 0.000 2.851 137 D HA 0.181 4.817 4.640 -0.007 0.000 0.339 137 D C 0.349 176.554 176.300 -0.157 0.000 1.347 137 D CA 0.195 54.152 54.000 -0.071 0.000 0.888 137 D CB -0.236 40.586 40.800 0.037 0.000 1.431 137 D HN -0.256 nan 8.370 nan 0.000 0.509 138 T N -0.887 113.582 114.554 -0.140 0.000 2.904 138 T HA 0.080 4.427 4.350 -0.007 0.000 0.267 138 T C 1.713 176.228 174.700 -0.309 0.000 1.059 138 T CA 1.789 63.774 62.100 -0.192 0.000 1.137 138 T CB -0.459 68.322 68.868 -0.145 0.000 0.879 138 T HN 0.522 nan 8.240 nan 0.000 0.467 139 A N 1.287 123.890 122.820 -0.362 0.000 1.873 139 A HA 0.224 4.540 4.320 -0.007 0.000 0.215 139 A C 2.586 179.875 177.584 -0.491 0.000 1.186 139 A CA 1.666 53.401 52.037 -0.503 0.000 0.616 139 A CB -1.031 17.562 19.000 -0.677 0.000 0.823 139 A HN 0.486 nan 8.150 nan 0.000 0.442 140 A N -0.787 121.678 122.820 -0.592 0.000 2.019 140 A HA -0.175 4.141 4.320 -0.007 0.000 0.219 140 A C 2.044 179.277 177.584 -0.585 0.000 1.164 140 A CA 1.544 53.005 52.037 -0.960 0.000 0.644 140 A CB -0.506 17.712 19.000 -1.303 0.000 0.805 140 A HN 0.671 nan 8.150 nan 0.000 0.449 141 Q N -0.529 119.013 119.800 -0.429 0.000 2.170 141 Q HA -0.134 4.202 4.340 -0.007 0.000 0.203 141 Q C 1.860 177.649 176.000 -0.352 0.000 0.976 141 Q CA 1.184 56.794 55.803 -0.322 0.000 0.858 141 Q CB -0.248 28.348 28.738 -0.236 0.000 0.907 141 Q HN 0.631 nan 8.270 nan 0.000 0.433 142 I N 0.449 120.745 120.570 -0.457 0.000 2.142 142 I HA -0.236 3.930 4.170 -0.007 0.000 0.240 142 I C 2.187 178.052 176.117 -0.420 0.000 1.078 142 I CA 1.546 62.552 61.300 -0.491 0.000 1.343 142 I CB -1.730 35.774 38.000 -0.827 0.000 1.046 142 I HN 0.188 nan 8.210 nan 0.000 0.405 143 T N 0.764 115.045 114.554 -0.454 0.000 2.665 143 T HA -0.304 4.042 4.350 -0.007 0.000 0.268 143 T C 1.873 176.153 174.700 -0.700 0.000 1.035 143 T CA 1.988 63.762 62.100 -0.543 0.000 1.151 143 T CB -0.369 68.157 68.868 -0.569 0.000 0.862 143 T HN 0.415 nan 8.240 nan 0.000 0.438 144 Q N 0.772 120.211 119.800 -0.601 0.000 2.030 144 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 144 Q C 2.530 178.378 176.000 -0.254 0.000 0.986 144 Q CA 1.467 56.973 55.803 -0.495 0.000 0.843 144 Q CB -0.079 28.470 28.738 -0.315 0.000 0.904 144 Q HN 0.464 nan 8.270 nan 0.000 0.420 145 R N 0.163 120.547 120.500 -0.193 0.000 2.091 145 R HA -0.163 4.173 4.340 -0.007 0.000 0.238 145 R C 2.337 178.606 176.300 -0.051 0.000 1.136 145 R CA 1.775 57.818 56.100 -0.095 0.000 0.959 145 R CB -0.171 30.067 30.300 -0.103 0.000 0.856 145 R HN 0.236 nan 8.270 nan 0.000 0.437 146 K N -0.586 119.765 120.400 -0.082 0.000 2.057 146 K HA -0.136 4.181 4.320 -0.007 0.000 0.206 146 K C 1.835 178.538 176.600 0.172 0.000 1.050 146 K CA 1.203 57.505 56.287 0.025 0.000 0.935 146 K CB -0.065 32.450 32.500 0.026 0.000 0.715 146 K HN 0.173 nan 8.250 nan 0.000 0.439 147 W N 1.777 122.969 121.300 -0.180 0.000 2.402 147 W HA -0.042 4.614 4.660 -0.007 0.000 0.286 147 W C 1.670 178.190 176.519 0.001 0.000 1.221 147 W CA 0.564 57.805 57.345 -0.175 0.000 1.257 147 W CB -0.629 28.525 29.460 -0.510 0.000 1.120 147 W HN 0.190 nan 8.180 nan 0.000 0.551 148 E N -0.068 120.262 120.200 0.217 0.000 2.110 148 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 148 E C 2.338 179.022 176.600 0.141 0.000 0.988 148 E CA 1.577 58.110 56.400 0.222 0.000 0.804 148 E CB -0.391 29.414 29.700 0.175 0.000 0.745 148 E HN 0.114 nan 8.360 nan 0.000 0.458 149 A N 0.934 123.814 122.820 0.099 0.000 1.969 149 A HA -0.013 4.303 4.320 -0.007 0.000 0.218 149 A C 2.157 179.777 177.584 0.061 0.000 1.169 149 A CA 1.459 53.535 52.037 0.065 0.000 0.635 149 A CB -0.256 18.770 19.000 0.043 0.000 0.810 149 A HN 0.257 nan 8.150 nan 0.000 0.445 150 A N -1.051 121.814 122.820 0.075 0.000 2.337 150 A HA 0.373 4.689 4.320 -0.007 0.000 0.227 150 A C 0.901 178.506 177.584 0.035 0.000 1.259 150 A CA 0.179 52.239 52.037 0.038 0.000 0.870 150 A CB -0.401 18.608 19.000 0.014 0.000 0.927 150 A HN 0.495 nan 8.150 nan 0.000 0.497 151 R N -1.545 119.000 120.500 0.076 0.000 3.405 151 R HA -0.170 4.166 4.340 -0.007 0.000 0.258 151 R C 0.633 176.981 176.300 0.080 0.000 1.030 151 R CA 0.469 56.619 56.100 0.084 0.000 0.691 151 R CB -2.598 27.728 30.300 0.043 0.000 1.093 151 R HN 0.302 nan 8.270 nan 0.000 0.448 152 V N -0.284 119.702 119.914 0.119 0.000 2.407 152 V HA -0.305 3.811 4.120 -0.007 0.000 0.248 152 V C 2.685 178.869 176.094 0.151 0.000 1.055 152 V CA 2.295 64.628 62.300 0.054 0.000 1.049 152 V CB -0.497 31.242 31.823 -0.140 0.000 0.662 152 V HN 0.717 nan 8.190 nan 0.000 0.455 153 A N -0.009 122.978 122.820 0.278 0.000 1.902 153 A HA -0.249 4.068 4.320 -0.007 0.000 0.217 153 A C 2.124 179.690 177.584 -0.031 0.000 1.181 153 A CA 1.990 54.027 52.037 -0.001 0.000 0.623 153 A CB -0.502 18.369 19.000 -0.216 0.000 0.818 153 A HN 0.547 nan 8.150 nan 0.000 0.443 154 E N 0.208 120.413 120.200 0.009 0.000 2.085 154 E HA -0.225 4.121 4.350 -0.007 0.000 0.194 154 E C 2.297 178.896 176.600 -0.003 0.000 0.994 154 E CA 1.850 58.248 56.400 -0.004 0.000 0.801 154 E CB -0.273 29.432 29.700 0.009 0.000 0.743 154 E HN 0.796 nan 8.360 nan 0.000 0.453 155 Q N -0.039 119.758 119.800 -0.004 0.000 2.079 155 Q HA -0.081 4.255 4.340 -0.007 0.000 0.200 155 Q C 2.365 178.369 176.000 0.007 0.000 0.974 155 Q CA 0.956 56.752 55.803 -0.013 0.000 0.840 155 Q CB -0.189 28.518 28.738 -0.051 0.000 0.898 155 Q HN 0.293 nan 8.270 nan 0.000 0.430 156 L N 0.563 121.782 121.223 -0.008 0.000 2.046 156 L HA -0.178 4.158 4.340 -0.007 0.000 0.208 156 L C 2.775 179.687 176.870 0.070 0.000 1.077 156 L CA 1.152 56.012 54.840 0.033 0.000 0.747 156 L CB -0.426 41.628 42.059 -0.009 0.000 0.896 156 L HN 0.220 nan 8.230 nan 0.000 0.432 157 R N 0.367 120.869 120.500 0.004 0.000 2.096 157 R HA -0.234 4.102 4.340 -0.007 0.000 0.240 157 R C 2.325 178.636 176.300 0.020 0.000 1.139 157 R CA 1.735 57.832 56.100 -0.005 0.000 0.952 157 R CB -0.310 29.968 30.300 -0.037 0.000 0.854 157 R HN 0.352 nan 8.270 nan 0.000 0.436 158 A N 0.136 122.975 122.820 0.033 0.000 1.908 158 A HA -0.249 4.067 4.320 -0.007 0.000 0.218 158 A C 2.057 179.687 177.584 0.076 0.000 1.181 158 A CA 1.614 53.676 52.037 0.042 0.000 0.627 158 A CB -0.964 18.060 19.000 0.041 0.000 0.818 158 A HN 0.690 nan 8.150 nan 0.000 0.445 159 Y N 0.327 120.626 120.300 -0.001 0.000 2.163 159 Y HA -0.114 4.432 4.550 -0.007 0.000 0.288 159 Y C 1.923 177.861 175.900 0.063 0.000 1.136 159 Y CA 1.845 59.960 58.100 0.026 0.000 1.147 159 Y CB -0.394 38.063 38.460 -0.006 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.338 121.516 121.223 -0.076 0.000 2.046 160 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 160 L C 2.323 179.118 176.870 -0.125 0.000 1.077 160 L CA 1.919 56.675 54.840 -0.141 0.000 0.747 160 L CB -0.528 41.555 42.059 0.041 0.000 0.896 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.549 119.611 120.200 -0.067 0.000 2.285 161 E HA -0.050 4.296 4.350 -0.007 0.000 0.194 161 E C 1.720 178.287 176.600 -0.056 0.000 0.997 161 E CA 0.693 57.063 56.400 -0.051 0.000 0.845 161 E CB 0.078 29.760 29.700 -0.031 0.000 0.782 161 E HN 0.578 nan 8.360 nan 0.000 0.491 162 G N 0.903 109.663 108.800 -0.066 0.000 2.508 162 G HA2 0.046 4.002 3.960 -0.007 0.000 0.217 162 G HA3 0.046 4.002 3.960 -0.007 0.000 0.217 162 G C 1.290 176.169 174.900 -0.034 0.000 2.004 162 G CA -0.347 44.733 45.100 -0.034 0.000 0.750 162 G HN -0.027 nan 8.290 nan 0.000 0.730 163 L N 0.321 121.548 121.223 0.006 0.000 2.042 163 L HA -0.158 4.178 4.340 -0.007 0.000 0.210 163 L C 2.998 179.917 176.870 0.082 0.000 1.076 163 L CA 1.258 56.188 54.840 0.150 0.000 0.749 163 L CB -0.512 41.724 42.059 0.296 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.432 164 c N -0.633 117.745 118.600 -0.371 0.000 2.413 164 c HA -0.158 4.408 4.570 -0.007 0.000 0.276 164 c C 2.794 176.863 174.090 -0.035 0.000 1.236 164 c CA 1.076 57.220 56.329 -0.308 0.000 1.735 164 c CB -0.472 41.680 42.510 -0.597 0.000 2.031 164 c HN 0.371 nan 8.230 nan 0.000 0.474 165 V N 0.869 120.740 119.914 -0.072 0.000 2.358 165 V HA -0.166 3.950 4.120 -0.007 0.000 0.246 165 V C 2.397 178.454 176.094 -0.063 0.000 1.047 165 V CA 2.387 64.662 62.300 -0.042 0.000 1.035 165 V CB -0.753 31.042 31.823 -0.046 0.000 0.658 165 V HN 0.619 nan 8.190 nan 0.000 0.452 166 E N -0.979 119.177 120.200 -0.074 0.000 2.051 166 E HA -0.265 4.081 4.350 -0.007 0.000 0.192 166 E C 2.055 178.469 176.600 -0.311 0.000 0.991 166 E CA 1.851 58.144 56.400 -0.179 0.000 0.799 166 E CB -0.281 29.303 29.700 -0.193 0.000 0.748 166 E HN 0.695 nan 8.360 nan 0.000 0.449 167 W N 1.035 122.196 121.300 -0.231 0.000 2.355 167 W HA -0.121 4.535 4.660 -0.006 0.000 0.309 167 W C 2.282 178.333 176.519 -0.779 0.000 1.206 167 W CA 0.454 57.503 57.345 -0.494 0.000 1.284 167 W CB -0.657 28.594 29.460 -0.348 0.000 1.145 167 W HN 0.107 nan 8.180 nan 0.000 0.502 168 L N 1.248 122.358 121.223 -0.188 0.000 2.013 168 L HA -0.206 4.130 4.340 -0.007 0.000 0.212 168 L C 2.302 179.068 176.870 -0.174 0.000 1.073 168 L CA 1.983 56.756 54.840 -0.110 0.000 0.753 168 L CB -0.877 41.206 42.059 0.041 0.000 0.890 168 L HN -0.043 nan 8.230 nan 0.000 0.432 169 R N -0.860 119.534 120.500 -0.175 0.000 2.105 169 R HA -0.183 4.153 4.340 -0.007 0.000 0.239 169 R C 2.494 178.659 176.300 -0.225 0.000 1.135 169 R CA 1.643 57.636 56.100 -0.177 0.000 0.967 169 R CB -0.425 29.786 30.300 -0.148 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.442 170 R N -0.082 120.226 120.500 -0.319 0.000 2.081 170 R HA -0.170 4.166 4.340 -0.007 0.000 0.235 170 R C 1.782 177.996 176.300 -0.142 0.000 1.131 170 R CA 1.557 57.477 56.100 -0.300 0.000 0.960 170 R CB -0.137 29.863 30.300 -0.500 0.000 0.856 170 R HN 0.194 nan 8.270 nan 0.000 0.436 171 Y N 0.712 120.911 120.300 -0.170 0.000 2.200 171 Y HA -0.131 4.415 4.550 -0.006 0.000 0.290 171 Y C 2.148 177.671 175.900 -0.628 0.000 1.137 171 Y CA 0.733 58.614 58.100 -0.364 0.000 1.163 171 Y CB -0.786 37.441 38.460 -0.388 0.000 0.988 171 Y HN 0.030 nan 8.280 nan 0.000 0.518 172 L N -0.243 120.785 121.223 -0.325 0.000 2.079 172 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 172 L C 2.471 179.151 176.870 -0.317 0.000 1.081 172 L CA 1.845 56.447 54.840 -0.397 0.000 0.752 172 L CB -0.463 41.385 42.059 -0.352 0.000 0.896 172 L HN 0.157 nan 8.230 nan 0.000 0.433 173 E N 0.675 120.739 120.200 -0.227 0.000 2.028 173 E HA -0.183 4.163 4.350 -0.007 0.000 0.190 173 E C 1.930 178.440 176.600 -0.151 0.000 0.984 173 E CA 1.407 57.710 56.400 -0.163 0.000 0.800 173 E CB -0.063 29.562 29.700 -0.126 0.000 0.758 173 E HN 0.285 nan 8.360 nan 0.000 0.448 174 N N -0.222 118.401 118.700 -0.130 0.000 2.223 174 N HA -0.059 4.677 4.740 -0.007 0.000 0.185 174 N C 1.162 176.609 175.510 -0.106 0.000 1.016 174 N CA 1.413 54.438 53.050 -0.042 0.000 0.863 174 N CB -0.361 38.189 38.487 0.106 0.000 0.983 174 N HN 0.277 nan 8.380 nan 0.000 0.429 175 G N 0.667 109.197 108.800 -0.450 0.000 3.609 175 G HA2 0.013 3.969 3.960 -0.007 0.000 0.280 175 G HA3 0.013 3.969 3.960 -0.007 0.000 0.280 175 G C 1.137 175.799 174.900 -0.396 0.000 1.155 175 G CA -0.284 44.423 45.100 -0.655 0.000 0.876 175 G HN 0.373 nan 8.290 nan 0.000 0.535 176 K N 0.439 120.694 120.400 -0.242 0.000 2.211 176 K HA -0.105 4.211 4.320 -0.007 0.000 0.204 176 K C 1.493 178.028 176.600 -0.109 0.000 1.047 176 K CA 1.407 57.590 56.287 -0.174 0.000 0.935 176 K CB -0.111 32.318 32.500 -0.118 0.000 0.728 176 K HN 0.368 nan 8.250 nan 0.000 0.452 177 E N 0.721 120.874 120.200 -0.077 0.000 2.204 177 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 177 E C 1.679 178.255 176.600 -0.039 0.000 0.989 177 E CA 1.713 58.092 56.400 -0.036 0.000 0.824 177 E CB 0.016 29.710 29.700 -0.009 0.000 0.756 177 E HN 0.708 nan 8.360 nan 0.000 0.477 178 T N -1.473 113.038 114.554 -0.072 0.000 3.085 178 T HA 0.125 4.471 4.350 -0.007 0.000 0.241 178 T C 2.014 176.624 174.700 -0.150 0.000 0.988 178 T CA -0.280 61.759 62.100 -0.102 0.000 1.117 178 T CB -0.407 68.422 68.868 -0.065 0.000 0.978 178 T HN -0.017 nan 8.240 nan 0.000 0.454 179 L N 0.795 121.907 121.223 -0.184 0.000 2.141 179 L HA 0.079 4.415 4.340 -0.007 0.000 0.209 179 L C 2.351 179.206 176.870 -0.025 0.000 1.094 179 L CA 1.207 55.959 54.840 -0.147 0.000 0.763 179 L CB -0.625 41.223 42.059 -0.351 0.000 0.908 179 L HN 0.314 nan 8.230 nan 0.000 0.437 180 Q N 0.014 119.784 119.800 -0.050 0.000 2.201 180 Q HA 0.149 4.485 4.340 -0.007 0.000 0.217 180 Q C 0.139 176.201 176.000 0.104 0.000 0.860 180 Q CA -0.101 55.739 55.803 0.061 0.000 0.984 180 Q CB 0.586 29.319 28.738 -0.009 0.000 1.095 180 Q HN 0.250 nan 8.270 nan 0.000 0.477 181 R N 0.780 121.342 120.500 0.103 0.000 2.409 181 R HA 0.575 4.911 4.340 -0.007 0.000 0.313 181 R C -1.442 174.985 176.300 0.211 0.000 0.953 181 R CA -0.249 55.919 56.100 0.113 0.000 0.849 181 R CB 1.197 31.528 30.300 0.051 0.000 1.171 181 R HN 0.044 nan 8.270 nan 0.000 0.458 182 A N 4.159 127.124 122.820 0.242 0.000 2.274 182 A HA 0.326 4.642 4.320 -0.007 0.000 0.309 182 A C -0.991 176.777 177.584 0.307 0.000 1.226 182 A CA -0.691 51.554 52.037 0.347 0.000 0.853 182 A CB 0.728 19.897 19.000 0.281 0.000 1.146 182 A HN 0.741 nan 8.150 nan 0.000 0.518 183 D N 4.797 125.417 120.400 0.366 0.000 2.329 183 D HA 0.384 5.021 4.640 -0.007 0.000 0.232 183 D C -2.442 173.952 176.300 0.158 0.000 1.088 183 D CA -1.062 53.081 54.000 0.239 0.000 0.835 183 D CB 1.611 42.549 40.800 0.231 0.000 1.078 183 D HN 0.319 nan 8.370 nan 0.000 0.495 184 P HA 0.182 nan 4.420 nan 0.000 0.272 184 P C -2.602 174.677 177.300 -0.035 0.000 1.230 184 P CA -1.288 61.798 63.100 -0.023 0.000 0.788 184 P CB 0.022 31.754 31.700 0.053 0.000 0.949 185 P HA 0.201 nan 4.420 nan 0.000 0.275 185 P C -0.560 176.795 177.300 0.092 0.000 1.228 185 P CA -0.019 63.111 63.100 0.050 0.000 0.786 185 P CB 0.612 32.245 31.700 -0.112 0.000 0.927 186 K N 1.122 121.618 120.400 0.160 0.000 2.227 186 K HA 0.445 4.761 4.320 -0.007 0.000 0.280 186 K C 0.370 177.094 176.600 0.207 0.000 1.041 186 K CA -0.365 56.008 56.287 0.144 0.000 0.905 186 K CB 0.757 33.334 32.500 0.128 0.000 1.068 186 K HN 0.496 nan 8.250 nan 0.000 0.470 187 T N 0.074 114.740 114.554 0.187 0.000 2.887 187 T HA 0.516 4.862 4.350 -0.007 0.000 0.288 187 T C -0.537 174.361 174.700 0.330 0.000 1.021 187 T CA -0.921 61.323 62.100 0.240 0.000 1.000 187 T CB 1.422 70.360 68.868 0.118 0.000 1.034 187 T HN 0.782 nan 8.240 nan 0.000 0.467 188 H N -0.763 118.427 119.070 0.200 0.000 2.960 188 H HA 0.722 5.274 4.556 -0.006 0.000 0.323 188 H C -2.053 173.456 175.328 0.301 0.000 1.326 188 H CA -1.186 54.977 56.048 0.192 0.000 1.124 188 H CB 1.104 30.942 29.762 0.126 0.000 1.853 188 H HN 0.579 nan 8.280 nan 0.000 0.536 189 V N 1.736 121.826 119.914 0.294 0.000 2.531 189 V HA 0.429 4.545 4.120 -0.007 0.000 0.301 189 V C 0.092 176.384 176.094 0.330 0.000 1.034 189 V CA -0.303 62.187 62.300 0.316 0.000 0.865 189 V CB 1.582 33.655 31.823 0.418 0.000 0.995 189 V HN 1.080 nan 8.190 nan 0.000 0.424 190 T N 0.479 115.164 114.554 0.218 0.000 2.940 190 T HA 0.588 4.934 4.350 -0.007 0.000 0.288 190 T C -0.734 173.835 174.700 -0.218 0.000 1.033 190 T CA -0.636 61.503 62.100 0.064 0.000 1.033 190 T CB 1.912 70.828 68.868 0.079 0.000 1.079 190 T HN 0.727 nan 8.240 nan 0.000 0.496 191 H N 1.426 120.114 119.070 -0.636 0.000 2.727 191 H HA 0.313 4.865 4.556 -0.005 0.000 0.330 191 H C -1.282 173.566 175.328 -0.801 0.000 0.986 191 H CA -0.546 54.965 56.048 -0.895 0.000 1.251 191 H CB 0.896 29.619 29.762 -1.731 0.000 1.493 191 H HN 0.760 nan 8.280 nan 0.000 0.515 192 H N 5.384 124.147 119.070 -0.512 0.000 2.658 192 H HA 0.239 4.792 4.556 -0.005 0.000 0.337 192 H C -2.598 172.484 175.328 -0.409 0.000 1.009 192 H CA -1.852 54.012 56.048 -0.306 0.000 1.231 192 H CB 2.061 31.702 29.762 -0.202 0.000 1.508 192 H HN 0.450 nan 8.280 nan 0.000 0.517 193 P HA -0.083 nan 4.420 nan 0.000 0.264 193 P C 1.094 178.331 177.300 -0.104 0.000 1.193 193 P CA 0.094 63.114 63.100 -0.133 0.000 0.763 193 P CB 0.901 32.590 31.700 -0.018 0.000 0.810 194 V N 0.389 120.223 119.914 -0.132 0.000 3.528 194 V HA 0.336 4.452 4.120 -0.007 0.000 0.294 194 V C 0.459 176.513 176.094 -0.066 0.000 1.404 194 V CA 0.599 62.839 62.300 -0.101 0.000 1.065 194 V CB -0.325 31.424 31.823 -0.124 0.000 0.904 194 V HN 0.649 nan 8.190 nan 0.000 0.435 195 S N -1.003 114.664 115.700 -0.055 0.000 2.656 195 S HA 0.309 4.775 4.470 -0.007 0.000 0.265 195 S C -0.697 173.904 174.600 0.003 0.000 1.132 195 S CA 0.119 58.309 58.200 -0.016 0.000 0.819 195 S CB 1.161 64.359 63.200 -0.004 0.000 1.119 195 S HN 0.075 nan 8.310 nan 0.000 0.476 196 D N 0.074 120.497 120.400 0.038 0.000 2.348 196 D HA 0.088 4.724 4.640 -0.007 0.000 0.211 196 D C 1.171 177.526 176.300 0.092 0.000 0.998 196 D CA 0.766 54.797 54.000 0.053 0.000 0.873 196 D CB -0.199 40.631 40.800 0.050 0.000 0.925 196 D HN 0.694 nan 8.370 nan 0.000 0.524 197 H N 0.400 119.460 119.070 -0.016 0.000 2.553 197 H HA 0.075 4.627 4.556 -0.007 0.000 0.276 197 H C 0.143 175.454 175.328 -0.029 0.000 0.979 197 H CA 0.333 56.372 56.048 -0.014 0.000 1.268 197 H CB 1.038 30.791 29.762 -0.015 0.000 1.450 197 H HN 0.149 nan 8.280 nan 0.000 0.527 198 E N 0.135 120.210 120.200 -0.208 0.000 2.456 198 E HA 0.692 5.038 4.350 -0.007 0.000 0.276 198 E C -1.612 174.841 176.600 -0.246 0.000 0.981 198 E CA -1.343 54.876 56.400 -0.301 0.000 0.814 198 E CB 2.405 31.856 29.700 -0.415 0.000 1.382 198 E HN 0.166 nan 8.360 nan 0.000 0.459 199 A N 0.594 123.213 122.820 -0.335 0.000 2.574 199 A HA 0.580 4.896 4.320 -0.007 0.000 0.297 199 A C -0.928 176.331 177.584 -0.543 0.000 1.062 199 A CA -0.746 51.007 52.037 -0.473 0.000 0.686 199 A CB 1.950 20.519 19.000 -0.719 0.000 1.285 199 A HN 0.460 nan 8.150 nan 0.000 0.403 200 T N 2.206 116.449 114.554 -0.519 0.000 2.817 200 T HA 0.551 4.897 4.350 -0.007 0.000 0.293 200 T C -0.255 174.106 174.700 -0.565 0.000 0.964 200 T CA 0.068 61.890 62.100 -0.463 0.000 1.085 200 T CB 0.164 68.858 68.868 -0.290 0.000 0.921 200 T HN 0.414 nan 8.240 nan 0.000 0.502 201 L N 3.568 124.439 121.223 -0.587 0.000 2.313 201 L HA 0.615 4.951 4.340 -0.007 0.000 0.283 201 L C 0.271 176.990 176.870 -0.252 0.000 1.013 201 L CA -0.804 53.740 54.840 -0.493 0.000 0.816 201 L CB 1.566 43.172 42.059 -0.755 0.000 1.236 201 L HN 0.452 nan 8.230 nan 0.000 0.419 202 R N 2.749 123.247 120.500 -0.004 0.000 2.476 202 R HA 0.458 4.794 4.340 -0.007 0.000 0.305 202 R C -1.416 175.011 176.300 0.211 0.000 0.965 202 R CA -0.430 55.697 56.100 0.044 0.000 0.867 202 R CB 1.751 31.894 30.300 -0.262 0.000 1.176 202 R HN 0.723 nan 8.270 nan 0.000 0.447 203 c N 6.475 125.258 118.600 0.305 0.000 2.273 203 c HA 0.561 5.127 4.570 -0.007 0.000 0.328 203 c C -0.976 173.123 174.090 0.013 0.000 1.275 203 c CA -0.604 55.812 56.329 0.146 0.000 1.704 203 c CB -0.523 41.912 42.510 -0.125 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.516 125.800 121.300 -0.026 0.000 2.433 204 W HA 0.612 5.268 4.660 -0.006 0.000 0.315 204 W C 0.039 176.626 176.519 0.113 0.000 1.087 204 W CA -0.325 57.052 57.345 0.053 0.000 1.205 204 W CB 1.400 30.776 29.460 -0.140 0.000 1.288 204 W HN 0.930 nan 8.180 nan 0.000 0.504 205 A N 4.687 127.755 122.820 0.414 0.000 2.330 205 A HA 0.913 5.229 4.320 -0.007 0.000 0.313 205 A C -1.386 176.552 177.584 0.590 0.000 1.124 205 A CA -0.600 51.651 52.037 0.356 0.000 0.774 205 A CB 0.687 19.745 19.000 0.098 0.000 1.198 205 A HN 0.701 nan 8.150 nan 0.000 0.465 206 L N 1.245 122.778 121.223 0.516 0.000 2.409 206 L HA 0.708 5.044 4.340 -0.007 0.000 0.262 206 L C 1.033 178.101 176.870 0.330 0.000 0.992 206 L CA -0.141 54.949 54.840 0.415 0.000 0.817 206 L CB 2.304 44.547 42.059 0.307 0.000 1.350 206 L HN 1.304 nan 8.230 nan 0.000 0.411 207 G N 1.575 110.471 108.800 0.161 0.000 2.147 207 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.244 207 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.244 207 G C -0.287 174.705 174.900 0.154 0.000 1.005 207 G CA 0.445 45.608 45.100 0.105 0.000 0.713 207 G HN 0.549 nan 8.290 nan 0.000 0.515 208 F N -1.135 118.885 119.950 0.116 0.000 2.399 208 F HA 0.841 5.363 4.527 -0.008 0.000 0.328 208 F C -0.168 175.821 175.800 0.315 0.000 1.084 208 F CA -2.432 55.600 58.000 0.054 0.000 1.053 208 F CB 1.165 40.010 39.000 -0.258 0.000 1.209 208 F HN 0.150 nan 8.300 nan 0.000 0.502 209 Y N 3.809 124.361 120.300 0.419 0.000 2.401 209 Y HA 0.511 5.057 4.550 -0.006 0.000 0.330 209 Y C -2.961 173.260 175.900 0.535 0.000 1.071 209 Y CA -2.236 56.142 58.100 0.465 0.000 1.049 209 Y CB 2.389 41.037 38.460 0.315 0.000 1.239 209 Y HN 0.519 nan 8.280 nan 0.000 0.437 210 P HA 0.334 nan 4.420 nan 0.000 0.310 210 P C -0.190 177.051 177.300 -0.099 0.000 1.309 210 P CA 0.040 62.758 63.100 -0.637 0.000 0.769 210 P CB 1.309 32.644 31.700 -0.609 0.000 1.327 211 A N -1.011 121.490 122.820 -0.531 0.000 1.969 211 A HA -0.108 4.208 4.320 -0.007 0.000 0.218 211 A C 1.128 178.705 177.584 -0.012 0.000 1.169 211 A CA 1.162 52.851 52.037 -0.581 0.000 0.635 211 A CB -1.335 16.947 19.000 -1.198 0.000 0.810 211 A HN 0.606 nan 8.150 nan 0.000 0.445 212 E N -0.002 120.126 120.200 -0.121 0.000 2.585 212 E HA 0.304 4.650 4.350 -0.007 0.000 0.252 212 E C -0.480 176.074 176.600 -0.076 0.000 0.981 212 E CA 0.517 56.852 56.400 -0.109 0.000 0.943 212 E CB -0.127 29.473 29.700 -0.167 0.000 0.923 212 E HN 0.433 nan 8.360 nan 0.000 0.486 213 I N 3.078 123.605 120.570 -0.071 0.000 2.984 213 I HA 0.426 4.592 4.170 -0.007 0.000 0.303 213 I C -1.410 174.642 176.117 -0.109 0.000 1.381 213 I CA -0.396 60.831 61.300 -0.122 0.000 0.988 213 I CB 2.145 39.936 38.000 -0.349 0.000 1.307 213 I HN 0.672 nan 8.210 nan 0.000 0.460 214 T N 4.489 118.980 114.554 -0.104 0.000 2.848 214 T HA 0.643 4.989 4.350 -0.007 0.000 0.285 214 T C -1.025 173.625 174.700 -0.083 0.000 0.995 214 T CA -0.682 61.371 62.100 -0.079 0.000 0.970 214 T CB 1.459 70.292 68.868 -0.058 0.000 0.976 214 T HN 0.426 nan 8.240 nan 0.000 0.441 215 L N 2.866 124.043 121.223 -0.076 0.000 2.372 215 L HA 0.619 4.955 4.340 -0.007 0.000 0.274 215 L C -0.486 176.350 176.870 -0.057 0.000 0.988 215 L CA -0.569 54.218 54.840 -0.088 0.000 0.833 215 L CB 2.213 44.218 42.059 -0.090 0.000 1.236 215 L HN 0.855 nan 8.230 nan 0.000 0.410 216 T N 0.904 115.418 114.554 -0.065 0.000 2.912 216 T HA 0.414 4.760 4.350 -0.007 0.000 0.299 216 T C -1.210 173.491 174.700 0.002 0.000 1.052 216 T CA -0.467 61.641 62.100 0.013 0.000 0.996 216 T CB 1.483 70.365 68.868 0.023 0.000 1.070 216 T HN 0.305 nan 8.240 nan 0.000 0.465 217 W N 1.832 123.214 121.300 0.137 0.000 2.512 217 W HA 0.581 5.236 4.660 -0.008 0.000 0.335 217 W C 0.339 176.971 176.519 0.189 0.000 1.088 217 W CA -0.513 56.949 57.345 0.195 0.000 1.236 217 W CB 1.121 30.689 29.460 0.179 0.000 1.307 217 W HN 0.410 nan 8.180 nan 0.000 0.567 218 Q N 2.433 122.558 119.800 0.542 0.000 2.375 218 Q HA 0.461 4.797 4.340 -0.007 0.000 0.271 218 Q C -0.822 175.304 176.000 0.210 0.000 1.074 218 Q CA -1.263 54.716 55.803 0.293 0.000 0.808 218 Q CB 3.021 31.869 28.738 0.183 0.000 1.327 218 Q HN 0.361 nan 8.270 nan 0.000 0.441 219 R N 1.948 122.432 120.500 -0.028 0.000 2.393 219 R HA 0.154 4.490 4.340 -0.007 0.000 0.315 219 R C -0.980 175.204 176.300 -0.193 0.000 0.952 219 R CA -0.130 55.736 56.100 -0.390 0.000 0.842 219 R CB 0.668 30.644 30.300 -0.539 0.000 1.163 219 R HN 0.690 nan 8.270 nan 0.000 0.450 220 D N 3.399 123.697 120.400 -0.170 0.000 2.811 220 D HA -0.195 4.441 4.640 -0.007 0.000 0.231 220 D C 0.635 176.919 176.300 -0.026 0.000 1.157 220 D CA 1.869 55.825 54.000 -0.073 0.000 0.716 220 D CB -1.022 39.734 40.800 -0.072 0.000 1.077 220 D HN 1.077 nan 8.370 nan 0.000 0.428 221 G N -0.073 108.729 108.800 0.003 0.000 2.141 221 G HA2 -0.267 3.690 3.960 -0.007 0.000 0.242 221 G HA3 -0.267 3.690 3.960 -0.007 0.000 0.242 221 G C -0.060 174.830 174.900 -0.017 0.000 0.982 221 G CA 0.583 45.691 45.100 0.013 0.000 0.662 221 G HN 0.729 nan 8.290 nan 0.000 0.527 222 E N 0.460 120.653 120.200 -0.012 0.000 2.272 222 E HA 0.578 4.924 4.350 -0.007 0.000 0.269 222 E C -1.031 175.578 176.600 0.015 0.000 0.877 222 E CA -1.229 55.163 56.400 -0.014 0.000 0.755 222 E CB 1.559 31.251 29.700 -0.012 0.000 1.192 222 E HN -0.030 nan 8.360 nan 0.000 0.422 223 D N 2.865 123.271 120.400 0.009 0.000 2.583 223 D HA -0.042 4.594 4.640 -0.007 0.000 0.232 223 D C -0.118 176.230 176.300 0.079 0.000 1.128 223 D CA 0.487 54.514 54.000 0.045 0.000 0.859 223 D CB 0.620 41.431 40.800 0.018 0.000 1.169 223 D HN 0.380 nan 8.370 nan 0.000 0.481 224 Q N 1.805 121.689 119.800 0.140 0.000 2.819 224 Q HA 0.112 4.448 4.340 -0.007 0.000 0.392 224 Q C 0.967 177.038 176.000 0.119 0.000 1.088 224 Q CA -0.178 55.710 55.803 0.142 0.000 1.062 224 Q CB 0.276 29.144 28.738 0.217 0.000 1.369 224 Q HN 0.382 nan 8.270 nan 0.000 0.434 225 T N 0.130 114.732 114.554 0.081 0.000 2.684 225 T HA -0.203 4.143 4.350 -0.007 0.000 0.267 225 T C 1.502 176.233 174.700 0.052 0.000 1.036 225 T CA 1.514 63.652 62.100 0.063 0.000 1.148 225 T CB 0.191 69.082 68.868 0.038 0.000 0.863 225 T HN 0.261 nan 8.240 nan 0.000 0.436 226 Q N 0.920 120.745 119.800 0.043 0.000 2.403 226 Q HA 0.046 4.382 4.340 -0.007 0.000 0.203 226 Q C 0.521 176.540 176.000 0.032 0.000 0.932 226 Q CA 0.817 56.639 55.803 0.031 0.000 0.945 226 Q CB -0.125 28.627 28.738 0.023 0.000 1.045 226 Q HN 0.484 nan 8.270 nan 0.000 0.511 227 D N -1.515 118.912 120.400 0.045 0.000 2.417 227 D HA 0.079 4.715 4.640 -0.007 0.000 0.207 227 D C -0.512 175.807 176.300 0.032 0.000 1.075 227 D CA 0.227 54.246 54.000 0.031 0.000 0.851 227 D CB 0.705 41.528 40.800 0.038 0.000 0.976 227 D HN 0.017 nan 8.370 nan 0.000 0.505 228 T N 1.008 115.605 114.554 0.072 0.000 2.794 228 T HA 0.110 4.456 4.350 -0.007 0.000 0.296 228 T C -0.063 174.687 174.700 0.083 0.000 0.949 228 T CA -0.313 61.852 62.100 0.108 0.000 1.101 228 T CB 1.353 70.335 68.868 0.191 0.000 0.905 228 T HN 0.006 nan 8.240 nan 0.000 0.516 229 E N 3.114 123.373 120.200 0.100 0.000 2.152 229 E HA 0.266 4.613 4.350 -0.007 0.000 0.285 229 E C -1.164 175.482 176.600 0.076 0.000 1.043 229 E CA -0.692 55.767 56.400 0.098 0.000 0.839 229 E CB 0.411 30.205 29.700 0.157 0.000 1.069 229 E HN 0.254 nan 8.360 nan 0.000 0.399 230 L N 6.260 127.453 121.223 -0.051 0.000 2.294 230 L HA 0.302 4.638 4.340 -0.007 0.000 0.283 230 L C -0.649 176.025 176.870 -0.327 0.000 1.015 230 L CA -0.584 54.166 54.840 -0.150 0.000 0.831 230 L CB 1.484 43.500 42.059 -0.072 0.000 1.217 230 L HN 0.383 nan 8.230 nan 0.000 0.420 231 V N 4.288 123.807 119.914 -0.658 0.000 2.785 231 V HA 0.244 4.360 4.120 -0.007 0.000 0.300 231 V C 0.451 176.306 176.094 -0.399 0.000 1.062 231 V CA -0.569 61.314 62.300 -0.696 0.000 1.029 231 V CB 1.697 32.681 31.823 -1.398 0.000 1.024 231 V HN 0.855 nan 8.190 nan 0.000 0.477 232 E N 2.549 122.593 120.200 -0.260 0.000 2.384 232 E HA 0.061 4.407 4.350 -0.007 0.000 0.266 232 E C -0.333 176.207 176.600 -0.099 0.000 1.012 232 E CA -0.459 55.856 56.400 -0.142 0.000 0.901 232 E CB 0.657 30.300 29.700 -0.095 0.000 0.967 232 E HN 0.762 nan 8.360 nan 0.000 0.435 233 T N 5.355 119.895 114.554 -0.024 0.000 2.866 233 T HA 0.025 4.371 4.350 -0.007 0.000 0.293 233 T C 0.037 174.807 174.700 0.116 0.000 1.005 233 T CA 0.321 62.472 62.100 0.085 0.000 1.162 233 T CB -0.028 68.907 68.868 0.112 0.000 0.968 233 T HN 0.455 nan 8.240 nan 0.000 0.530 234 R N 3.193 123.789 120.500 0.160 0.000 2.686 234 R HA 0.602 4.938 4.340 -0.007 0.000 0.286 234 R C -3.248 173.125 176.300 0.121 0.000 0.969 234 R CA -2.508 53.669 56.100 0.128 0.000 0.898 234 R CB 1.452 31.788 30.300 0.061 0.000 1.183 234 R HN 0.263 nan 8.270 nan 0.000 0.456 235 P HA 0.105 nan 4.420 nan 0.000 0.279 235 P C -0.150 177.010 177.300 -0.233 0.000 1.239 235 P CA -0.272 62.616 63.100 -0.352 0.000 0.789 235 P CB 1.709 33.237 31.700 -0.286 0.000 0.933 236 A N 2.737 125.370 122.820 -0.310 0.000 1.975 236 A HA 0.321 4.637 4.320 -0.007 0.000 0.215 236 A C 1.632 179.137 177.584 -0.132 0.000 1.170 236 A CA 1.392 53.331 52.037 -0.163 0.000 0.656 236 A CB -1.257 17.655 19.000 -0.146 0.000 0.821 236 A HN 0.695 nan 8.150 nan 0.000 0.449 237 G N -0.089 108.605 108.800 -0.176 0.000 2.179 237 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.220 237 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.220 237 G C 0.086 174.926 174.900 -0.100 0.000 0.990 237 G CA 0.732 45.760 45.100 -0.119 0.000 0.646 237 G HN 0.855 nan 8.290 nan 0.000 0.517 238 D N -0.521 119.811 120.400 -0.114 0.000 2.593 238 D HA 0.348 4.984 4.640 -0.007 0.000 0.241 238 D C 1.207 177.461 176.300 -0.075 0.000 1.257 238 D CA 0.293 54.247 54.000 -0.076 0.000 0.828 238 D CB -0.151 40.616 40.800 -0.055 0.000 1.049 238 D HN 1.090 nan 8.370 nan 0.000 0.490 239 R N -1.322 119.112 120.500 -0.110 0.000 3.405 239 R HA -0.228 4.108 4.340 -0.007 0.000 0.458 239 R C -0.485 175.767 176.300 -0.080 0.000 0.589 239 R CA 1.742 57.814 56.100 -0.046 0.000 1.480 239 R CB -2.872 27.437 30.300 0.015 0.000 2.107 239 R HN 0.341 nan 8.270 nan 0.000 0.379 240 T N -1.569 112.870 114.554 -0.193 0.000 2.897 240 T HA 0.722 5.068 4.350 -0.007 0.000 0.278 240 T C 0.032 174.334 174.700 -0.663 0.000 0.981 240 T CA -0.482 61.500 62.100 -0.197 0.000 0.973 240 T CB 1.061 69.885 68.868 -0.073 0.000 1.092 240 T HN 0.206 nan 8.240 nan 0.000 0.543 241 F N -0.394 119.254 119.950 -0.503 0.000 2.611 241 F HA 0.608 5.130 4.527 -0.008 0.000 0.324 241 F C 0.416 175.660 175.800 -0.927 0.000 1.061 241 F CA -1.048 56.536 58.000 -0.692 0.000 0.954 241 F CB 2.368 40.917 39.000 -0.751 0.000 1.301 241 F HN 0.567 nan 8.300 nan 0.000 0.482 242 Q N 0.914 120.598 119.800 -0.192 0.000 2.456 242 Q HA 0.645 4.981 4.340 -0.007 0.000 0.283 242 Q C -1.480 174.750 176.000 0.382 0.000 1.084 242 Q CA -1.335 54.589 55.803 0.202 0.000 0.801 242 Q CB 3.810 32.694 28.738 0.242 0.000 1.434 242 Q HN 0.495 nan 8.270 nan 0.000 0.419 243 K N 1.182 121.849 120.400 0.444 0.000 2.578 243 K HA 0.446 4.762 4.320 -0.007 0.000 0.269 243 K C -1.888 174.756 176.600 0.073 0.000 0.941 243 K CA -0.584 55.799 56.287 0.161 0.000 0.847 243 K CB 1.950 34.566 32.500 0.193 0.000 1.397 243 K HN 0.734 nan 8.250 nan 0.000 0.422 244 W N 0.568 121.749 121.300 -0.199 0.000 2.992 244 W HA 0.842 5.497 4.660 -0.009 0.000 0.342 244 W C -1.733 174.667 176.519 -0.198 0.000 1.176 244 W CA -1.170 55.954 57.345 -0.369 0.000 1.118 244 W CB 1.313 30.189 29.460 -0.974 0.000 1.457 244 W HN 0.655 nan 8.180 nan 0.000 0.573 245 A N 1.038 124.067 122.820 0.349 0.000 2.381 245 A HA 0.799 5.115 4.320 -0.007 0.000 0.299 245 A C -1.372 176.562 177.584 0.584 0.000 1.049 245 A CA -0.530 51.742 52.037 0.392 0.000 0.715 245 A CB 1.164 20.314 19.000 0.250 0.000 1.222 245 A HN 1.181 nan 8.150 nan 0.000 0.428 246 A N 1.389 124.480 122.820 0.452 0.000 2.374 246 A HA 0.875 5.191 4.320 -0.007 0.000 0.317 246 A C -0.352 177.165 177.584 -0.112 0.000 1.094 246 A CA -0.285 51.828 52.037 0.126 0.000 0.765 246 A CB 1.351 20.364 19.000 0.022 0.000 1.268 246 A HN 2.130 nan 8.150 nan 0.000 0.438 247 V N -0.529 119.088 119.914 -0.494 0.000 2.925 247 V HA 0.775 4.891 4.120 -0.007 0.000 0.311 247 V C -0.594 175.167 176.094 -0.555 0.000 1.104 247 V CA -0.858 61.124 62.300 -0.530 0.000 0.954 247 V CB 1.349 32.736 31.823 -0.727 0.000 1.022 247 V HN 0.635 nan 8.190 nan 0.000 0.427 248 V N 4.211 123.884 119.914 -0.402 0.000 2.350 248 V HA 0.634 4.750 4.120 -0.007 0.000 0.276 248 V C 0.216 176.065 176.094 -0.407 0.000 1.028 248 V CA -0.149 61.925 62.300 -0.377 0.000 0.860 248 V CB 1.288 32.964 31.823 -0.244 0.000 0.990 248 V HN 1.054 nan 8.190 nan 0.000 0.453 249 V N 3.977 123.601 119.914 -0.484 0.000 2.864 249 V HA 0.761 4.877 4.120 -0.007 0.000 0.314 249 V C -2.798 173.125 176.094 -0.285 0.000 1.073 249 V CA -3.047 58.983 62.300 -0.450 0.000 0.956 249 V CB 1.983 33.329 31.823 -0.794 0.000 1.023 249 V HN 0.633 nan 8.190 nan 0.000 0.435 250 P HA 0.183 nan 4.420 nan 0.000 0.268 250 P C -0.113 177.142 177.300 -0.075 0.000 1.204 250 P CA 0.399 63.401 63.100 -0.163 0.000 0.768 250 P CB 0.629 32.311 31.700 -0.030 0.000 0.842 251 S N 2.556 118.210 115.700 -0.076 0.000 2.565 251 S HA 0.433 4.899 4.470 -0.007 0.000 0.276 251 S C 0.569 175.210 174.600 0.068 0.000 1.326 251 S CA -0.385 57.825 58.200 0.016 0.000 1.045 251 S CB -0.149 63.061 63.200 0.016 0.000 0.918 251 S HN 0.506 nan 8.310 nan 0.000 0.505 252 G N 2.884 111.742 108.800 0.096 0.000 2.857 252 G HA2 0.348 4.304 3.960 -0.007 0.000 0.326 252 G HA3 0.348 4.304 3.960 -0.007 0.000 0.326 252 G C 0.022 175.006 174.900 0.139 0.000 0.950 252 G CA -0.594 44.586 45.100 0.132 0.000 1.400 252 G HN 0.869 nan 8.290 nan 0.000 0.473 253 E N 1.562 121.850 120.200 0.146 0.000 2.437 253 E HA 0.054 4.400 4.350 -0.007 0.000 0.195 253 E C 1.048 177.823 176.600 0.292 0.000 1.029 253 E CA -0.096 56.418 56.400 0.190 0.000 0.948 253 E CB 0.647 30.462 29.700 0.193 0.000 1.082 253 E HN 0.523 nan 8.360 nan 0.000 0.456 254 E N 0.662 121.025 120.200 0.272 0.000 2.153 254 E HA -0.188 4.159 4.350 -0.007 0.000 0.194 254 E C 1.582 178.418 176.600 0.393 0.000 0.988 254 E CA 0.878 57.477 56.400 0.331 0.000 0.811 254 E CB 0.120 30.083 29.700 0.438 0.000 0.746 254 E HN 0.113 nan 8.360 nan 0.000 0.466 255 Q N -0.033 119.944 119.800 0.295 0.000 2.436 255 Q HA -0.013 4.323 4.340 -0.007 0.000 0.209 255 Q C 1.340 177.459 176.000 0.199 0.000 0.965 255 Q CA 0.743 56.683 55.803 0.229 0.000 0.910 255 Q CB 0.057 28.881 28.738 0.143 0.000 0.980 255 Q HN 0.284 nan 8.270 nan 0.000 0.491 256 R N -0.900 119.714 120.500 0.190 0.000 2.310 256 R HA 0.076 4.412 4.340 -0.007 0.000 0.202 256 R C -0.183 176.078 176.300 -0.066 0.000 0.933 256 R CA 0.077 56.188 56.100 0.019 0.000 1.054 256 R CB 0.364 30.610 30.300 -0.089 0.000 0.985 256 R HN 0.141 nan 8.270 nan 0.000 0.489 257 Y N 0.305 120.725 120.300 0.201 0.000 2.341 257 Y HA 0.230 4.776 4.550 -0.006 0.000 0.337 257 Y C 0.455 176.653 175.900 0.497 0.000 1.014 257 Y CA -0.759 57.539 58.100 0.330 0.000 1.111 257 Y CB 1.935 40.509 38.460 0.190 0.000 1.194 257 Y HN -0.127 nan 8.280 nan 0.000 0.462 258 T N -0.523 114.401 114.554 0.616 0.000 2.861 258 T HA 0.401 4.747 4.350 -0.007 0.000 0.287 258 T C -0.856 173.808 174.700 -0.060 0.000 1.003 258 T CA -0.832 61.421 62.100 0.256 0.000 0.977 258 T CB 1.009 69.923 68.868 0.077 0.000 0.996 258 T HN 0.762 nan 8.240 nan 0.000 0.448 259 c N 3.889 122.086 118.600 -0.673 0.000 2.369 259 c HA 0.633 5.199 4.570 -0.007 0.000 0.358 259 c C -0.475 173.217 174.090 -0.662 0.000 1.274 259 c CA -0.178 55.542 56.329 -1.016 0.000 1.935 259 c CB -1.433 40.312 42.510 -1.275 0.000 2.431 259 c HN 1.022 nan 8.230 nan 0.000 0.545 260 H N 2.842 121.719 119.070 -0.322 0.000 2.505 260 H HA 0.598 5.150 4.556 -0.007 0.000 0.338 260 H C -0.517 174.714 175.328 -0.161 0.000 1.057 260 H CA -0.316 55.628 56.048 -0.173 0.000 1.202 260 H CB 1.537 31.236 29.762 -0.105 0.000 1.466 260 H HN 0.486 nan 8.280 nan 0.000 0.499 261 V N 4.016 123.900 119.914 -0.049 0.000 2.444 261 V HA 0.314 4.430 4.120 -0.007 0.000 0.294 261 V C -0.402 175.674 176.094 -0.030 0.000 1.022 261 V CA -0.773 61.487 62.300 -0.067 0.000 0.850 261 V CB 1.461 33.230 31.823 -0.090 0.000 0.992 261 V HN 0.758 nan 8.190 nan 0.000 0.426 262 Q N 3.721 123.500 119.800 -0.035 0.000 2.337 262 Q HA 0.601 4.937 4.340 -0.007 0.000 0.266 262 Q C -1.177 174.824 176.000 0.001 0.000 1.023 262 Q CA -0.609 55.184 55.803 -0.016 0.000 0.829 262 Q CB 2.619 31.341 28.738 -0.027 0.000 1.306 262 Q HN 0.815 nan 8.270 nan 0.000 0.449 263 H N 1.422 120.437 119.070 -0.090 0.000 3.038 263 H HA 0.048 4.600 4.556 -0.007 0.000 0.362 263 H C -0.153 175.155 175.328 -0.033 0.000 1.167 263 H CA -0.207 55.786 56.048 -0.091 0.000 1.197 263 H CB 2.036 31.717 29.762 -0.135 0.000 1.840 263 H HN 0.908 nan 8.280 nan 0.000 0.540 264 E N 2.444 122.411 120.200 -0.387 0.000 2.209 264 E HA -0.106 4.240 4.350 -0.007 0.000 0.196 264 E C 1.211 177.846 176.600 0.060 0.000 0.993 264 E CA 1.346 57.651 56.400 -0.159 0.000 0.819 264 E CB -0.159 29.404 29.700 -0.228 0.000 0.745 264 E HN 0.777 nan 8.360 nan 0.000 0.477 265 G N 0.576 109.575 108.800 0.331 0.000 2.920 265 G HA2 0.087 4.043 3.960 -0.007 0.000 0.208 265 G HA3 0.087 4.043 3.960 -0.007 0.000 0.208 265 G C 0.507 175.525 174.900 0.196 0.000 1.159 265 G CA -0.300 44.988 45.100 0.313 0.000 0.784 265 G HN 0.050 nan 8.290 nan 0.000 0.535 266 L N 1.046 122.365 121.223 0.161 0.000 2.334 266 L HA 0.263 4.599 4.340 -0.007 0.000 0.277 266 L C -0.465 176.443 176.870 0.063 0.000 1.075 266 L CA -1.819 53.077 54.840 0.093 0.000 0.804 266 L CB 1.732 43.835 42.059 0.073 0.000 1.174 266 L HN -0.028 nan 8.230 nan 0.000 0.438 267 P HA -0.142 nan 4.420 nan 0.000 0.215 267 P C -0.183 177.134 177.300 0.028 0.000 1.163 267 P CA 1.500 64.621 63.100 0.036 0.000 0.894 267 P CB 0.286 32.004 31.700 0.030 0.000 0.791 268 K N -1.441 118.974 120.400 0.026 0.000 2.477 268 K HA 0.468 4.784 4.320 -0.007 0.000 0.255 268 K C -2.801 173.811 176.600 0.020 0.000 0.952 268 K CA -2.381 53.918 56.287 0.020 0.000 0.826 268 K CB 1.902 34.412 32.500 0.017 0.000 1.331 268 K HN -0.199 nan 8.250 nan 0.000 0.437 269 P HA 0.030 nan 4.420 nan 0.000 0.266 269 P C -0.990 176.317 177.300 0.011 0.000 1.195 269 P CA 0.092 63.203 63.100 0.019 0.000 0.768 269 P CB 0.416 32.132 31.700 0.027 0.000 0.838 270 L N 2.003 123.220 121.223 -0.009 0.000 2.334 270 L HA 0.511 4.847 4.340 -0.007 0.000 0.275 270 L C 0.492 177.296 176.870 -0.109 0.000 1.036 270 L CA -0.319 54.495 54.840 -0.042 0.000 0.807 270 L CB 1.451 43.484 42.059 -0.045 0.000 1.231 270 L HN 0.248 nan 8.230 nan 0.000 0.438 271 T N 3.208 117.676 114.554 -0.143 0.000 2.809 271 T HA 0.660 5.006 4.350 -0.007 0.000 0.284 271 T C -0.597 173.986 174.700 -0.196 0.000 0.992 271 T CA -0.373 61.551 62.100 -0.292 0.000 0.957 271 T CB 1.222 69.958 68.868 -0.220 0.000 0.942 271 T HN 0.134 nan 8.240 nan 0.000 0.439 272 L N 3.754 124.833 121.223 -0.240 0.000 2.341 272 L HA 0.754 5.090 4.340 -0.007 0.000 0.267 272 L C 0.247 177.094 176.870 -0.039 0.000 1.009 272 L CA -0.743 54.032 54.840 -0.108 0.000 0.819 272 L CB 1.823 43.825 42.059 -0.096 0.000 1.323 272 L HN 0.611 nan 8.230 nan 0.000 0.425 273 R N 0.123 120.678 120.500 0.091 0.000 2.888 273 R HA 0.457 4.793 4.340 -0.007 0.000 0.264 273 R C -1.506 174.993 176.300 0.332 0.000 1.045 273 R CA -0.911 55.340 56.100 0.252 0.000 0.962 273 R CB 0.806 31.238 30.300 0.220 0.000 1.210 273 R HN 0.480 nan 8.270 nan 0.000 0.479 274 W N 2.264 123.700 121.300 0.227 0.000 2.264 274 W HA 0.102 4.760 4.660 -0.004 0.000 0.331 274 W C -0.839 175.736 176.519 0.094 0.000 1.364 274 W CA 0.017 57.460 57.345 0.163 0.000 1.253 274 W CB 0.511 30.068 29.460 0.161 0.000 1.215 274 W HN 0.590 nan 8.180 nan 0.000 0.561 275 E N 7.509 127.562 120.200 -0.246 0.000 2.121 275 E HA 0.217 4.563 4.350 -0.007 0.000 0.255 275 E C -1.749 174.393 176.600 -0.764 0.000 0.906 275 E CA -1.662 54.493 56.400 -0.409 0.000 0.745 275 E CB 0.457 30.065 29.700 -0.154 0.000 1.155 275 E HN 0.251 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.374 63.100 -1.209 0.000 0.800 276 P CB 0.000 31.000 31.700 -1.167 0.000 0.726