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 1i8b_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDFHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.001 0.000 1.182 2 V CA 0.000 62.300 62.300 0.001 0.000 1.235 2 V CB 0.000 31.823 31.823 0.000 0.000 1.184 3 S N 3.599 119.300 115.700 0.002 0.000 2.416 3 S HA 0.382 4.852 4.470 0.000 0.000 0.287 3 S C 1.038 175.640 174.600 0.003 0.000 1.139 3 S CA -0.227 57.974 58.200 0.003 0.000 1.058 3 S CB 1.406 64.608 63.200 0.003 0.000 0.967 3 S HN 0.567 nan 8.310 nan 0.000 0.495 4 V N 5.357 125.274 119.914 0.004 0.000 2.490 4 V HA -0.137 3.983 4.120 0.000 0.000 0.250 4 V C 2.706 178.803 176.094 0.005 0.000 1.061 4 V CA 2.231 64.534 62.300 0.005 0.000 1.064 4 V CB -1.012 30.814 31.823 0.005 0.000 0.670 4 V HN 1.018 nan 8.190 nan 0.000 0.461 5 S N -0.331 115.372 115.700 0.005 0.000 2.423 5 S HA -0.183 4.287 4.470 0.000 0.000 0.231 5 S C 1.735 176.338 174.600 0.006 0.000 1.014 5 S CA 1.405 59.608 58.200 0.005 0.000 0.965 5 S CB -0.339 62.864 63.200 0.005 0.000 0.785 5 S HN 0.727 nan 8.310 nan 0.000 0.495 6 E N 1.004 121.207 120.200 0.005 0.000 2.072 6 E HA 0.044 4.394 4.350 0.000 0.000 0.190 6 E C 1.999 178.603 176.600 0.006 0.000 0.982 6 E CA 1.156 57.559 56.400 0.005 0.000 0.803 6 E CB -0.293 29.410 29.700 0.004 0.000 0.755 6 E HN 0.562 nan 8.360 nan 0.000 0.453 7 I N 0.877 121.450 120.570 0.006 0.000 2.179 7 I HA -0.277 3.893 4.170 0.000 0.000 0.242 7 I C 2.671 178.794 176.117 0.010 0.000 1.088 7 I CA 1.008 62.312 61.300 0.007 0.000 1.357 7 I CB -0.141 37.863 38.000 0.007 0.000 1.051 7 I HN -0.005 nan 8.210 nan 0.000 0.409 8 R N 1.696 122.202 120.500 0.009 0.000 2.073 8 R HA -0.235 4.105 4.340 0.000 0.000 0.234 8 R C 2.201 178.507 176.300 0.010 0.000 1.134 8 R CA 1.933 58.039 56.100 0.010 0.000 0.952 8 R CB -0.330 29.976 30.300 0.009 0.000 0.850 8 R HN 0.153 nan 8.270 nan 0.000 0.433 9 K N -0.163 120.242 120.400 0.009 0.000 2.063 9 K HA -0.044 4.276 4.320 0.000 0.000 0.208 9 K C 1.750 178.356 176.600 0.011 0.000 1.048 9 K CA 1.865 58.158 56.287 0.009 0.000 0.928 9 K CB -0.465 32.040 32.500 0.008 0.000 0.713 9 K HN 0.238 nan 8.250 nan 0.000 0.442 10 A N 0.228 123.055 122.820 0.011 0.000 2.066 10 A HA -0.096 4.224 4.320 0.000 0.000 0.218 10 A C 2.092 179.686 177.584 0.016 0.000 1.157 10 A CA 1.285 53.329 52.037 0.012 0.000 0.670 10 A CB -0.426 18.581 19.000 0.011 0.000 0.804 10 A HN 0.566 nan 8.150 nan 0.000 0.453 11 Q N 0.059 119.869 119.800 0.017 0.000 2.187 11 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 11 Q C 0.992 177.007 176.000 0.024 0.000 0.957 11 Q CA 0.379 56.196 55.803 0.023 0.000 0.857 11 Q CB 0.013 28.765 28.738 0.024 0.000 0.929 11 Q HN 0.803 nan 8.270 nan 0.000 0.453 12 R N -0.310 120.200 120.500 0.018 0.000 2.531 12 R HA 0.576 4.916 4.340 0.000 0.000 0.273 12 R C -0.448 175.859 176.300 0.011 0.000 1.070 12 R CA -0.037 56.071 56.100 0.013 0.000 1.112 12 R CB 0.777 31.081 30.300 0.007 0.000 1.049 12 R HN -0.046 nan 8.270 nan 0.000 0.508 13 A N 0.988 123.811 122.820 0.005 0.000 2.249 13 A HA 0.123 4.443 4.320 0.000 0.000 0.281 13 A C 0.615 178.202 177.584 0.006 0.000 1.127 13 A CA -0.170 51.871 52.037 0.006 0.000 0.833 13 A CB 0.658 19.657 19.000 -0.002 0.000 1.140 13 A HN 0.961 nan 8.150 nan 0.000 0.502 14 E N -1.194 119.011 120.200 0.008 0.000 2.228 14 E HA 0.266 4.617 4.350 0.000 0.000 0.197 14 E C 0.952 177.558 176.600 0.010 0.000 0.909 14 E CA 0.998 57.404 56.400 0.010 0.000 0.911 14 E CB -0.052 29.656 29.700 0.013 0.000 0.887 14 E HN 0.810 nan 8.360 nan 0.000 0.481 15 G N 0.647 109.453 108.800 0.010 0.000 2.613 15 G HA2 0.478 4.438 3.960 0.000 0.000 0.303 15 G HA3 0.478 4.438 3.960 0.000 0.000 0.303 15 G C -2.458 172.448 174.900 0.011 0.000 1.312 15 G CA -1.410 43.698 45.100 0.014 0.000 1.036 15 G HN 0.076 nan 8.290 nan 0.000 0.513 16 P HA 0.279 nan 4.420 nan 0.000 0.271 16 P C -0.142 177.161 177.300 0.005 0.000 1.216 16 P CA 0.058 63.169 63.100 0.019 0.000 0.776 16 P CB 0.999 32.722 31.700 0.039 0.000 0.881 17 A N 3.500 126.315 122.820 -0.008 0.000 2.520 17 A HA 0.363 4.683 4.320 0.000 0.000 0.245 17 A C 0.368 177.949 177.584 -0.006 0.000 1.072 17 A CA 0.512 52.533 52.037 -0.026 0.000 0.761 17 A CB -0.573 18.393 19.000 -0.056 0.000 1.004 17 A HN 0.532 nan 8.150 nan 0.000 0.499 18 T N 3.143 117.689 114.554 -0.013 0.000 2.841 18 T HA 0.474 4.824 4.350 0.000 0.000 0.283 18 T C -0.038 174.658 174.700 -0.006 0.000 1.000 18 T CA -0.184 61.921 62.100 0.008 0.000 0.977 18 T CB 0.952 69.824 68.868 0.006 0.000 0.979 18 T HN 0.467 nan 8.240 nan 0.000 0.446 19 I N 3.595 124.188 120.570 0.037 0.000 2.452 19 I HA 0.165 4.335 4.170 0.000 0.000 0.287 19 I C 0.777 176.895 176.117 0.002 0.000 1.079 19 I CA 0.012 61.327 61.300 0.025 0.000 1.387 19 I CB 0.676 38.744 38.000 0.114 0.000 1.404 19 I HN 0.563 nan 8.210 nan 0.000 0.522 20 L N 6.667 127.859 121.223 -0.052 0.000 2.731 20 L HA 0.531 4.871 4.340 0.000 0.000 0.240 20 L C 0.452 177.323 176.870 0.002 0.000 1.120 20 L CA -0.017 54.810 54.840 -0.021 0.000 0.913 20 L CB 0.192 42.230 42.059 -0.035 0.000 1.213 20 L HN 0.733 nan 8.230 nan 0.000 0.515 21 A N 0.693 123.490 122.820 -0.038 0.000 2.590 21 A HA 0.729 5.049 4.320 0.000 0.000 0.296 21 A C -1.533 176.028 177.584 -0.039 0.000 1.050 21 A CA -0.349 51.682 52.037 -0.010 0.000 0.697 21 A CB 1.089 20.107 19.000 0.031 0.000 1.277 21 A HN 0.036 nan 8.150 nan 0.000 0.411 22 I N 0.936 121.486 120.570 -0.033 0.000 2.607 22 I HA 0.659 4.829 4.170 0.000 0.000 0.290 22 I C 0.305 176.365 176.117 -0.096 0.000 1.129 22 I CA -0.543 60.717 61.300 -0.066 0.000 1.042 22 I CB 2.679 40.652 38.000 -0.045 0.000 1.242 22 I HN 0.922 nan 8.210 nan 0.000 0.421 23 G N 2.781 111.499 108.800 -0.137 0.000 2.662 23 G HA2 0.722 4.682 3.960 0.000 0.000 0.302 23 G HA3 0.722 4.682 3.960 0.000 0.000 0.302 23 G C -0.846 173.897 174.900 -0.262 0.000 1.389 23 G CA -0.469 44.537 45.100 -0.156 0.000 0.998 23 G HN 0.587 nan 8.290 nan 0.000 0.502 24 T N -1.597 112.752 114.554 -0.342 0.000 2.907 24 T HA 0.918 5.268 4.350 0.000 0.000 0.290 24 T C -0.298 174.246 174.700 -0.260 0.000 1.066 24 T CA -0.425 61.357 62.100 -0.530 0.000 1.012 24 T CB 2.211 70.300 68.868 -1.299 0.000 1.184 24 T HN 2.024 nan 8.240 nan 0.000 0.522 25 A N 1.227 123.966 122.820 -0.136 0.000 2.594 25 A HA 0.752 5.072 4.320 0.000 0.000 0.296 25 A C -1.586 176.045 177.584 0.079 0.000 1.061 25 A CA -1.101 50.925 52.037 -0.017 0.000 0.689 25 A CB 1.121 20.110 19.000 -0.018 0.000 1.280 25 A HN 0.908 nan 8.150 nan 0.000 0.406 26 N N 0.846 119.554 118.700 0.014 0.000 2.262 26 N HA 0.750 5.490 4.740 0.000 0.000 0.295 26 N C -3.098 172.438 175.510 0.042 0.000 1.161 26 N CA -1.352 51.697 53.050 -0.002 0.000 0.767 26 N CB 1.640 39.981 38.487 -0.244 0.000 1.499 26 N HN 0.400 nan 8.380 nan 0.000 0.476 27 P HA 0.075 nan 4.420 nan 0.000 0.269 27 P C -0.045 177.376 177.300 0.202 0.000 1.217 27 P CA -0.180 63.026 63.100 0.177 0.000 0.783 27 P CB 0.535 32.373 31.700 0.230 0.000 0.898 28 A N 1.736 124.649 122.820 0.156 0.000 2.066 28 A HA -0.097 4.223 4.320 0.000 0.000 0.218 28 A C 1.111 178.809 177.584 0.189 0.000 1.157 28 A CA 0.836 52.969 52.037 0.160 0.000 0.670 28 A CB -1.019 18.036 19.000 0.092 0.000 0.804 28 A HN 0.642 nan 8.150 nan 0.000 0.453 29 N N 0.037 118.823 118.700 0.144 0.000 2.405 29 N HA 0.188 4.928 4.740 0.000 0.000 0.260 29 N C -0.774 174.735 175.510 -0.001 0.000 1.152 29 N CA -0.163 52.920 53.050 0.054 0.000 0.948 29 N CB 0.310 38.795 38.487 -0.004 0.000 1.111 29 N HN 0.248 nan 8.380 nan 0.000 0.485 30 C N 4.858 124.097 119.300 -0.102 0.000 2.307 30 C HA 0.629 5.089 4.460 0.000 0.000 0.340 30 C C -0.487 174.316 174.990 -0.312 0.000 1.275 30 C CA -0.535 58.249 59.018 -0.389 0.000 1.811 30 C CB -0.722 26.811 27.740 -0.346 0.000 2.372 30 C HN 0.503 nan 8.230 nan 0.000 0.531 31 V N 7.634 127.331 119.914 -0.361 0.000 2.334 31 V HA 0.368 4.488 4.120 0.000 0.000 0.281 31 V C -0.038 175.902 176.094 -0.258 0.000 1.016 31 V CA -0.357 61.773 62.300 -0.284 0.000 0.832 31 V CB 1.147 32.794 31.823 -0.292 0.000 0.999 31 V HN 0.805 nan 8.190 nan 0.000 0.439 32 E N 2.986 123.086 120.200 -0.167 0.000 2.360 32 E HA 0.076 4.426 4.350 0.000 0.000 0.269 32 E C 0.628 177.190 176.600 -0.063 0.000 1.022 32 E CA -0.078 56.250 56.400 -0.120 0.000 0.887 32 E CB 1.751 31.409 29.700 -0.070 0.000 0.990 32 E HN 0.676 nan 8.360 nan 0.000 0.426 33 Q N 2.272 122.022 119.800 -0.082 0.000 2.137 33 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 33 Q C 1.831 177.842 176.000 0.018 0.000 0.960 33 Q CA 1.762 57.537 55.803 -0.047 0.000 0.847 33 Q CB -0.034 28.640 28.738 -0.107 0.000 0.915 33 Q HN 0.601 nan 8.270 nan 0.000 0.448 34 S N -0.948 114.750 115.700 -0.003 0.000 2.387 34 S HA -0.185 4.285 4.470 0.000 0.000 0.230 34 S C 1.792 176.426 174.600 0.056 0.000 1.035 34 S CA 1.625 59.831 58.200 0.010 0.000 1.014 34 S CB -0.978 62.221 63.200 -0.003 0.000 0.836 34 S HN 0.555 nan 8.310 nan 0.000 0.466 35 T N -3.349 111.260 114.554 0.092 0.000 3.092 35 T HA 0.284 4.634 4.350 0.000 0.000 0.258 35 T C 1.105 175.954 174.700 0.249 0.000 1.031 35 T CA -0.297 61.886 62.100 0.137 0.000 0.925 35 T CB -0.432 68.502 68.868 0.110 0.000 1.036 35 T HN 0.333 nan 8.240 nan 0.000 0.544 36 Y N 3.388 123.765 120.300 0.129 0.000 2.200 36 Y HA 0.119 4.670 4.550 0.000 0.000 0.290 36 Y C -1.077 175.106 175.900 0.472 0.000 1.137 36 Y CA 0.711 58.967 58.100 0.261 0.000 1.163 36 Y CB -1.090 37.470 38.460 0.166 0.000 0.988 36 Y HN 0.208 nan 8.280 nan 0.000 0.518 37 P HA -0.146 nan 4.420 nan 0.000 0.216 37 P C 1.239 178.780 177.300 0.403 0.000 1.153 37 P CA 2.227 65.630 63.100 0.505 0.000 0.858 37 P CB 0.066 31.935 31.700 0.282 0.000 0.789 38 D N -1.681 118.875 120.400 0.260 0.000 2.097 38 D HA -0.142 4.498 4.640 0.000 0.000 0.197 38 D C 1.735 178.168 176.300 0.223 0.000 0.984 38 D CA 0.957 55.079 54.000 0.203 0.000 0.826 38 D CB -0.912 39.982 40.800 0.156 0.000 0.973 38 D HN 0.120 nan 8.370 nan 0.000 0.460 39 F N 0.363 120.376 119.950 0.106 0.000 2.102 39 F HA -0.256 4.271 4.527 0.000 0.000 0.298 39 F C 2.352 178.175 175.800 0.038 0.000 1.105 39 F CA 1.206 59.252 58.000 0.077 0.000 1.239 39 F CB -0.447 38.622 39.000 0.115 0.000 0.991 39 F HN -0.051 nan 8.300 nan 0.000 0.474 40 Y N -0.271 119.990 120.300 -0.064 0.000 2.145 40 Y HA -0.227 4.324 4.550 0.000 0.000 0.286 40 Y C 1.969 177.732 175.900 -0.228 0.000 1.145 40 Y CA 1.897 59.848 58.100 -0.248 0.000 1.148 40 Y CB -0.970 37.205 38.460 -0.475 0.000 0.981 40 Y HN 0.088 nan 8.280 nan 0.000 0.507 41 F N 0.524 120.354 119.950 -0.200 0.000 2.293 41 F HA -0.075 4.452 4.527 0.000 0.000 0.300 41 F C 2.247 177.890 175.800 -0.262 0.000 1.086 41 F CA 1.496 59.327 58.000 -0.283 0.000 1.375 41 F CB -0.267 38.666 39.000 -0.111 0.000 1.045 41 F HN -0.029 nan 8.300 nan 0.000 0.516 42 K N -0.184 120.169 120.400 -0.080 0.000 2.007 42 K HA -0.126 4.194 4.320 0.000 0.000 0.206 42 K C 1.926 178.383 176.600 -0.239 0.000 1.047 42 K CA 1.244 57.455 56.287 -0.127 0.000 0.937 42 K CB -0.458 31.975 32.500 -0.111 0.000 0.718 42 K HN 0.066 nan 8.250 nan 0.000 0.438 43 I N 1.443 121.769 120.570 -0.407 0.000 2.700 43 I HA -0.193 3.978 4.170 0.000 0.000 0.261 43 I C 1.648 177.611 176.117 -0.257 0.000 1.219 43 I CA 1.431 62.505 61.300 -0.378 0.000 1.463 43 I CB -0.152 37.511 38.000 -0.562 0.000 1.092 43 I HN 0.249 nan 8.210 nan 0.000 0.452 44 T N -3.597 110.742 114.554 -0.358 0.000 3.105 44 T HA 0.209 4.559 4.350 0.000 0.000 0.253 44 T C 0.793 175.344 174.700 -0.248 0.000 1.047 44 T CA 0.122 62.017 62.100 -0.342 0.000 0.944 44 T CB -0.566 67.889 68.868 -0.689 0.000 1.016 44 T HN 0.300 nan 8.240 nan 0.000 0.544 45 N N 0.496 119.090 118.700 -0.178 0.000 2.754 45 N HA -0.146 4.594 4.740 0.000 0.000 0.248 45 N C 0.056 175.561 175.510 -0.010 0.000 1.093 45 N CA 0.944 53.957 53.050 -0.061 0.000 0.699 45 N CB -1.538 36.934 38.487 -0.026 0.000 1.016 45 N HN 0.510 nan 8.380 nan 0.000 0.552 46 S N -1.110 114.525 115.700 -0.109 0.000 2.754 46 S HA 0.150 4.620 4.470 0.000 0.000 0.247 46 S C 1.081 175.654 174.600 -0.044 0.000 1.031 46 S CA -0.680 57.414 58.200 -0.177 0.000 1.014 46 S CB 0.656 63.663 63.200 -0.323 0.000 0.918 46 S HN 0.228 nan 8.310 nan 0.000 0.519 47 E N 2.097 122.333 120.200 0.060 0.000 2.267 47 E HA -0.183 4.167 4.350 0.000 0.000 0.197 47 E C 1.711 178.342 176.600 0.052 0.000 0.998 47 E CA 0.975 57.423 56.400 0.080 0.000 0.830 47 E CB -0.236 29.510 29.700 0.076 0.000 0.751 47 E HN 0.809 nan 8.360 nan 0.000 0.491 48 H N 0.272 119.370 119.070 0.048 0.000 2.495 48 H HA 0.068 4.624 4.556 0.000 0.000 0.287 48 H C 0.375 175.725 175.328 0.035 0.000 1.033 48 H CA 0.502 56.568 56.048 0.029 0.000 1.307 48 H CB -0.303 29.470 29.762 0.018 0.000 1.401 48 H HN -0.087 nan 8.280 nan 0.000 0.555 49 K N 2.142 122.352 120.400 -0.317 0.000 2.278 49 K HA 0.102 4.422 4.320 0.000 0.000 0.237 49 K C 0.666 177.202 176.600 -0.106 0.000 1.229 49 K CA -0.098 56.095 56.287 -0.156 0.000 1.155 49 K CB 0.548 32.970 32.500 -0.129 0.000 1.590 49 K HN 0.127 nan 8.250 nan 0.000 0.290 50 T N 0.917 115.423 114.554 -0.079 0.000 2.708 50 T HA -0.162 4.188 4.350 0.000 0.000 0.266 50 T C 1.482 176.117 174.700 -0.109 0.000 1.037 50 T CA 1.184 63.224 62.100 -0.100 0.000 1.146 50 T CB 0.032 68.872 68.868 -0.048 0.000 0.865 50 T HN 0.511 nan 8.240 nan 0.000 0.435 51 E N 0.322 120.485 120.200 -0.062 0.000 2.077 51 E HA -0.111 4.239 4.350 0.000 0.000 0.193 51 E C 2.189 178.760 176.600 -0.048 0.000 0.989 51 E CA 0.856 57.229 56.400 -0.045 0.000 0.800 51 E CB -0.232 29.456 29.700 -0.020 0.000 0.746 51 E HN 0.210 nan 8.360 nan 0.000 0.452 52 L N 1.660 122.861 121.223 -0.037 0.000 2.093 52 L HA -0.165 4.175 4.340 0.000 0.000 0.208 52 L C 2.267 179.083 176.870 -0.090 0.000 1.085 52 L CA 1.760 56.616 54.840 0.028 0.000 0.755 52 L CB -0.315 41.826 42.059 0.138 0.000 0.904 52 L HN -0.079 nan 8.230 nan 0.000 0.435 53 K N -0.557 119.538 120.400 -0.509 0.000 2.057 53 K HA -0.197 4.123 4.320 0.000 0.000 0.207 53 K C 1.931 178.328 176.600 -0.339 0.000 1.049 53 K CA 1.677 57.338 56.287 -1.044 0.000 0.931 53 K CB -0.073 31.752 32.500 -1.125 0.000 0.714 53 K HN 0.448 nan 8.250 nan 0.000 0.440 54 E N 0.494 120.580 120.200 -0.190 0.000 2.051 54 E HA -0.191 4.159 4.350 0.000 0.000 0.192 54 E C 1.989 178.579 176.600 -0.018 0.000 0.991 54 E CA 1.357 57.707 56.400 -0.083 0.000 0.799 54 E CB 0.072 29.733 29.700 -0.064 0.000 0.748 54 E HN 0.271 nan 8.360 nan 0.000 0.449 55 K N 0.105 120.513 120.400 0.014 0.000 2.063 55 K HA -0.180 4.140 4.320 0.000 0.000 0.208 55 K C 2.043 178.732 176.600 0.149 0.000 1.048 55 K CA 1.202 57.531 56.287 0.070 0.000 0.928 55 K CB -0.259 32.293 32.500 0.087 0.000 0.713 55 K HN 0.080 nan 8.250 nan 0.000 0.442 56 F N 2.381 122.346 119.950 0.025 0.000 2.146 56 F HA -0.190 4.338 4.527 0.000 0.000 0.298 56 F C 2.559 178.393 175.800 0.056 0.000 1.096 56 F CA 1.485 59.546 58.000 0.101 0.000 1.275 56 F CB -0.429 38.745 39.000 0.290 0.000 1.008 56 F HN -0.023 nan 8.300 nan 0.000 0.480 57 Q N 0.746 120.569 119.800 0.039 0.000 2.135 57 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 57 Q C 2.432 178.374 176.000 -0.096 0.000 0.981 57 Q CA 2.033 57.792 55.803 -0.074 0.000 0.856 57 Q CB -0.468 28.248 28.738 -0.038 0.000 0.902 57 Q HN 0.458 nan 8.270 nan 0.000 0.425 58 R N -1.012 119.458 120.500 -0.051 0.000 2.115 58 R HA -0.026 4.314 4.340 0.000 0.000 0.226 58 R C 2.112 178.372 176.300 -0.068 0.000 1.100 58 R CA 1.221 57.292 56.100 -0.048 0.000 0.980 58 R CB -0.094 30.194 30.300 -0.020 0.000 0.875 58 R HN 0.363 nan 8.270 nan 0.000 0.445 59 M N -0.296 119.259 119.600 -0.075 0.000 2.086 59 M HA -0.228 4.252 4.480 0.000 0.000 0.261 59 M C 2.479 178.670 176.300 -0.183 0.000 1.067 59 M CA 1.574 56.817 55.300 -0.095 0.000 1.116 59 M CB -0.230 32.346 32.600 -0.041 0.000 1.348 59 M HN 0.302 nan 8.290 nan 0.000 0.407 60 C N 0.388 119.495 119.300 -0.322 0.000 2.446 60 C HA -0.130 4.330 4.460 0.000 0.000 0.277 60 C C 2.224 177.115 174.990 -0.165 0.000 1.275 60 C CA 0.731 59.570 59.018 -0.298 0.000 1.727 60 C CB -1.051 26.470 27.740 -0.366 0.000 2.010 60 C HN 0.534 nan 8.230 nan 0.000 0.486 61 D N 0.743 121.064 120.400 -0.132 0.000 2.144 61 D HA -0.100 4.540 4.640 0.000 0.000 0.199 61 D C 2.107 178.363 176.300 -0.073 0.000 0.984 61 D CA 1.155 55.104 54.000 -0.085 0.000 0.834 61 D CB -0.357 40.403 40.800 -0.065 0.000 0.955 61 D HN 0.492 nan 8.370 nan 0.000 0.465 62 K N 0.389 120.745 120.400 -0.073 0.000 2.432 62 K HA -0.006 4.314 4.320 0.000 0.000 0.196 62 K C 2.008 178.570 176.600 -0.063 0.000 1.038 62 K CA 0.457 56.709 56.287 -0.058 0.000 0.986 62 K CB 0.183 32.655 32.500 -0.047 0.000 0.782 62 K HN 0.076 nan 8.250 nan 0.000 0.485 63 S N 0.616 116.267 115.700 -0.082 0.000 2.419 63 S HA -0.139 4.331 4.470 0.000 0.000 0.233 63 S C 1.118 175.675 174.600 -0.072 0.000 1.016 63 S CA 0.724 58.872 58.200 -0.087 0.000 0.974 63 S CB -0.146 62.985 63.200 -0.116 0.000 0.786 63 S HN 0.250 nan 8.310 nan 0.000 0.492 64 M N -0.510 119.051 119.600 -0.065 0.000 2.818 64 M HA -0.102 4.379 4.480 0.000 0.000 0.204 64 M C -0.685 175.579 176.300 -0.060 0.000 0.552 64 M CA 0.536 55.803 55.300 -0.054 0.000 0.687 64 M CB -2.486 30.089 32.600 -0.040 0.000 2.512 64 M HN 0.495 nan 8.290 nan 0.000 0.563 65 I N -0.297 120.226 120.570 -0.078 0.000 2.362 65 I HA 0.161 4.331 4.170 0.000 0.000 0.289 65 I C 1.277 177.334 176.117 -0.100 0.000 0.994 65 I CA -0.408 60.839 61.300 -0.090 0.000 1.158 65 I CB 1.676 39.611 38.000 -0.108 0.000 1.315 65 I HN 0.133 nan 8.210 nan 0.000 0.451 66 K N 5.362 125.701 120.400 -0.101 0.000 2.166 66 K HA 0.130 4.450 4.320 0.000 0.000 0.201 66 K C 0.330 176.846 176.600 -0.140 0.000 1.052 66 K CA 0.731 56.955 56.287 -0.105 0.000 0.969 66 K CB 0.323 32.766 32.500 -0.095 0.000 0.761 66 K HN 0.581 nan 8.250 nan 0.000 0.459 67 R N -0.253 120.139 120.500 -0.180 0.000 2.716 67 R HA 0.472 4.812 4.340 0.000 0.000 0.271 67 R C -1.383 174.748 176.300 -0.282 0.000 1.028 67 R CA -0.979 54.967 56.100 -0.256 0.000 0.883 67 R CB 1.504 31.615 30.300 -0.314 0.000 1.250 67 R HN -0.159 nan 8.270 nan 0.000 0.465 68 R N 0.519 120.803 120.500 -0.359 0.000 2.808 68 R HA 0.415 4.755 4.340 0.000 0.000 0.272 68 R C -1.479 174.566 176.300 -0.425 0.000 0.995 68 R CA -0.883 55.064 56.100 -0.255 0.000 0.917 68 R CB 2.043 32.252 30.300 -0.152 0.000 1.217 68 R HN 0.498 nan 8.270 nan 0.000 0.471 69 Y N 1.261 121.568 120.300 0.012 0.000 2.341 69 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 69 Y C 0.207 176.137 175.900 0.051 0.000 1.014 69 Y CA -0.430 57.695 58.100 0.041 0.000 1.111 69 Y CB 1.576 40.098 38.460 0.103 0.000 1.194 69 Y HN 0.197 nan 8.280 nan 0.000 0.462 70 M N 2.831 122.519 119.600 0.147 0.000 2.326 70 M HA 0.166 4.647 4.480 0.000 0.000 0.292 70 M C 0.000 176.399 176.300 0.164 0.000 1.081 70 M CA -0.826 54.562 55.300 0.148 0.000 0.919 70 M CB 1.927 34.581 32.600 0.091 0.000 1.634 70 M HN 0.866 nan 8.290 nan 0.000 0.451 71 Y N 3.473 123.816 120.300 0.072 0.000 2.224 71 Y HA 0.079 4.629 4.550 0.000 0.000 0.289 71 Y C 0.154 176.071 175.900 0.029 0.000 1.146 71 Y CA 1.272 59.403 58.100 0.052 0.000 1.182 71 Y CB 0.249 38.736 38.460 0.045 0.000 0.983 71 Y HN 0.533 nan 8.280 nan 0.000 0.524 72 L N 2.641 123.918 121.223 0.091 0.000 2.455 72 L HA 0.118 4.458 4.340 0.000 0.000 0.272 72 L C 0.588 177.401 176.870 -0.095 0.000 1.174 72 L CA 0.337 55.135 54.840 -0.069 0.000 0.869 72 L CB 0.381 42.400 42.059 -0.067 0.000 1.130 72 L HN 0.293 nan 8.230 nan 0.000 0.474 73 T N -1.883 112.591 114.554 -0.134 0.000 2.940 73 T HA 0.202 4.552 4.350 0.000 0.000 0.288 73 T C 0.723 175.455 174.700 0.053 0.000 1.045 73 T CA -0.824 61.251 62.100 -0.041 0.000 1.018 73 T CB 1.811 70.628 68.868 -0.085 0.000 1.151 73 T HN 0.675 nan 8.240 nan 0.000 0.529 74 E N 0.104 120.406 120.200 0.171 0.000 2.118 74 E HA -0.241 4.110 4.350 0.000 0.000 0.195 74 E C 1.752 178.382 176.600 0.049 0.000 0.992 74 E CA 1.515 58.027 56.400 0.188 0.000 0.804 74 E CB -0.015 29.854 29.700 0.280 0.000 0.741 74 E HN 0.840 nan 8.360 nan 0.000 0.458 75 E N 0.323 120.537 120.200 0.022 0.000 2.072 75 E HA -0.174 4.176 4.350 0.000 0.000 0.191 75 E C 2.187 178.772 176.600 -0.025 0.000 0.985 75 E CA 1.032 57.429 56.400 -0.005 0.000 0.801 75 E CB -0.089 29.603 29.700 -0.012 0.000 0.750 75 E HN 0.355 nan 8.360 nan 0.000 0.452 76 I N 0.960 121.499 120.570 -0.052 0.000 2.226 76 I HA -0.290 3.880 4.170 0.000 0.000 0.245 76 I C 2.434 178.525 176.117 -0.044 0.000 1.100 76 I CA 0.895 62.160 61.300 -0.058 0.000 1.374 76 I CB -0.149 37.782 38.000 -0.115 0.000 1.057 76 I HN 0.202 nan 8.210 nan 0.000 0.413 77 L N 0.895 122.080 121.223 -0.064 0.000 2.083 77 L HA -0.214 4.126 4.340 0.000 0.000 0.209 77 L C 2.659 179.505 176.870 -0.040 0.000 1.083 77 L CA 1.136 55.930 54.840 -0.077 0.000 0.752 77 L CB -0.669 41.314 42.059 -0.127 0.000 0.899 77 L HN 0.296 nan 8.230 nan 0.000 0.433 78 K N 1.097 121.478 120.400 -0.032 0.000 2.283 78 K HA -0.168 4.152 4.320 0.000 0.000 0.202 78 K C 1.297 177.889 176.600 -0.013 0.000 1.048 78 K CA 1.473 57.746 56.287 -0.024 0.000 0.948 78 K CB 0.010 32.498 32.500 -0.020 0.000 0.742 78 K HN 0.436 nan 8.250 nan 0.000 0.458 79 E N 0.404 120.598 120.200 -0.010 0.000 2.478 79 E HA 0.051 4.401 4.350 0.000 0.000 0.194 79 E C -0.160 176.443 176.600 0.004 0.000 1.045 79 E CA 0.016 56.415 56.400 -0.001 0.000 0.868 79 E CB 0.219 29.920 29.700 0.002 0.000 0.885 79 E HN 0.268 nan 8.360 nan 0.000 0.505 80 N N 1.257 119.959 118.700 0.004 0.000 2.791 80 N HA 0.093 4.833 4.740 0.000 0.000 0.265 80 N C -2.208 173.313 175.510 0.020 0.000 1.580 80 N CA -0.922 52.138 53.050 0.015 0.000 0.809 80 N CB 1.395 39.896 38.487 0.024 0.000 1.178 80 N HN 0.031 nan 8.380 nan 0.000 0.499 81 P HA -0.112 nan 4.420 nan 0.000 0.220 81 P C 0.705 178.021 177.300 0.027 0.000 1.148 81 P CA 1.144 64.253 63.100 0.014 0.000 0.803 81 P CB 0.501 32.204 31.700 0.005 0.000 0.782 82 N N -0.399 118.317 118.700 0.028 0.000 2.244 82 N HA -0.066 4.674 4.740 0.000 0.000 0.183 82 N C 1.686 177.227 175.510 0.052 0.000 1.016 82 N CA 0.405 53.473 53.050 0.030 0.000 0.866 82 N CB -0.262 38.237 38.487 0.021 0.000 0.980 82 N HN -0.050 nan 8.380 nan 0.000 0.430 83 V N 0.507 120.467 119.914 0.077 0.000 2.515 83 V HA -0.229 3.891 4.120 0.000 0.000 0.250 83 V C 2.047 178.284 176.094 0.238 0.000 1.058 83 V CA 1.195 63.583 62.300 0.147 0.000 1.064 83 V CB -0.391 31.515 31.823 0.137 0.000 0.675 83 V HN 0.507 nan 8.190 nan 0.000 0.461 84 C N -0.782 118.626 119.300 0.180 0.000 2.514 84 C HA 0.093 4.553 4.460 0.000 0.000 0.271 84 C C 1.301 176.318 174.990 0.045 0.000 1.399 84 C CA -0.542 58.587 59.018 0.185 0.000 1.765 84 C CB -0.978 26.809 27.740 0.078 0.000 1.893 84 C HN 0.558 nan 8.230 nan 0.000 0.531 85 E N -0.365 119.858 120.200 0.038 0.000 2.371 85 E HA 0.016 4.367 4.350 0.000 0.000 0.257 85 E C 0.374 176.993 176.600 0.031 0.000 1.134 85 E CA -0.259 56.154 56.400 0.023 0.000 0.919 85 E CB 0.400 30.116 29.700 0.026 0.000 1.025 85 E HN 0.443 nan 8.360 nan 0.000 0.438 86 Y N 1.350 121.615 120.300 -0.058 0.000 2.314 86 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 86 Y C 0.720 176.597 175.900 -0.039 0.000 1.129 86 Y CA 1.115 59.178 58.100 -0.061 0.000 1.201 86 Y CB 0.424 38.850 38.460 -0.057 0.000 0.999 86 Y HN 0.379 nan 8.280 nan 0.000 0.541 87 M N 0.796 120.287 119.600 -0.182 0.000 2.152 87 M HA 0.569 5.049 4.480 0.000 0.000 0.215 87 M C -1.631 174.619 176.300 -0.083 0.000 0.987 87 M CA -0.367 54.783 55.300 -0.250 0.000 0.933 87 M CB 1.013 33.447 32.600 -0.277 0.000 2.430 87 M HN 0.152 nan 8.290 nan 0.000 0.373 88 A N 3.618 126.403 122.820 -0.058 0.000 2.401 88 A HA 1.049 5.370 4.320 0.000 0.000 0.310 88 A C -2.878 174.696 177.584 -0.017 0.000 1.075 88 A CA -1.565 50.460 52.037 -0.019 0.000 0.746 88 A CB 1.061 20.061 19.000 0.001 0.000 1.277 88 A HN 0.469 nan 8.150 nan 0.000 0.425 89 P HA 0.053 nan 4.420 nan 0.000 0.258 89 P C 0.388 177.689 177.300 0.002 0.000 1.187 89 P CA 0.834 63.931 63.100 -0.005 0.000 0.767 89 P CB 0.562 32.261 31.700 -0.002 0.000 0.770 90 S N 1.124 116.826 115.700 0.004 0.000 2.752 90 S HA 0.001 4.471 4.470 0.000 0.000 0.242 90 S C 1.035 175.644 174.600 0.014 0.000 0.914 90 S CA -0.328 57.880 58.200 0.014 0.000 1.427 90 S CB -0.936 62.280 63.200 0.026 0.000 1.244 90 S HN 0.225 nan 8.310 nan 0.000 0.655 91 L N 2.882 124.108 121.223 0.004 0.000 2.079 91 L HA -0.003 4.337 4.340 0.000 0.000 0.210 91 L C 1.570 178.438 176.870 -0.004 0.000 1.081 91 L CA 2.287 57.127 54.840 -0.001 0.000 0.752 91 L CB -0.605 41.449 42.059 -0.008 0.000 0.896 91 L HN 0.172 nan 8.230 nan 0.000 0.433 92 D N -0.243 120.156 120.400 -0.002 0.000 2.144 92 D HA -0.112 4.528 4.640 0.000 0.000 0.200 92 D C 2.204 178.506 176.300 0.004 0.000 0.978 92 D CA 1.418 55.416 54.000 -0.004 0.000 0.833 92 D CB -0.203 40.596 40.800 -0.002 0.000 0.961 92 D HN 0.518 nan 8.370 nan 0.000 0.470 93 A N 1.027 123.855 122.820 0.013 0.000 1.873 93 A HA -0.159 4.161 4.320 0.000 0.000 0.215 93 A C 2.176 179.775 177.584 0.026 0.000 1.186 93 A CA 1.221 53.272 52.037 0.024 0.000 0.616 93 A CB -0.412 18.607 19.000 0.031 0.000 0.823 93 A HN 0.104 nan 8.150 nan 0.000 0.442 94 R N -0.566 119.949 120.500 0.024 0.000 2.083 94 R HA -0.141 4.199 4.340 0.000 0.000 0.237 94 R C 2.470 178.763 176.300 -0.012 0.000 1.137 94 R CA 1.530 57.642 56.100 0.020 0.000 0.951 94 R CB -0.378 29.938 30.300 0.027 0.000 0.851 94 R HN 0.536 nan 8.270 nan 0.000 0.434 95 Q N 0.759 120.546 119.800 -0.020 0.000 2.096 95 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 95 Q C 1.597 177.578 176.000 -0.033 0.000 0.982 95 Q CA 1.515 57.296 55.803 -0.037 0.000 0.850 95 Q CB -0.256 28.459 28.738 -0.039 0.000 0.901 95 Q HN 0.398 nan 8.270 nan 0.000 0.422 96 D N 0.038 120.430 120.400 -0.014 0.000 2.178 96 D HA -0.124 4.516 4.640 0.000 0.000 0.201 96 D C 1.966 178.260 176.300 -0.010 0.000 0.980 96 D CA 1.030 55.028 54.000 -0.003 0.000 0.842 96 D CB -0.159 40.649 40.800 0.014 0.000 0.948 96 D HN 0.293 nan 8.370 nan 0.000 0.472 97 M N 0.215 119.803 119.600 -0.020 0.000 2.077 97 M HA -0.117 4.363 4.480 0.000 0.000 0.261 97 M C 2.426 178.586 176.300 -0.233 0.000 1.070 97 M CA 1.124 56.370 55.300 -0.089 0.000 1.125 97 M CB -0.308 32.253 32.600 -0.066 0.000 1.339 97 M HN -0.017 nan 8.290 nan 0.000 0.409 98 V N -3.266 116.532 119.914 -0.193 0.000 2.871 98 V HA -0.027 4.093 4.120 0.000 0.000 0.256 98 V C 2.038 178.072 176.094 -0.099 0.000 1.082 98 V CA 0.827 63.016 62.300 -0.185 0.000 1.105 98 V CB -0.982 30.760 31.823 -0.134 0.000 0.713 98 V HN 0.287 nan 8.190 nan 0.000 0.473 99 V N 0.266 120.144 119.914 -0.060 0.000 2.626 99 V HA -0.145 3.975 4.120 0.000 0.000 0.252 99 V C 2.525 178.614 176.094 -0.009 0.000 1.067 99 V CA 2.032 64.323 62.300 -0.016 0.000 1.081 99 V CB 0.033 31.852 31.823 -0.008 0.000 0.686 99 V HN 0.504 nan 8.190 nan 0.000 0.468 100 V N -0.361 119.534 119.914 -0.030 0.000 2.426 100 V HA -0.082 4.038 4.120 0.000 0.000 0.242 100 V C 2.408 178.477 176.094 -0.042 0.000 1.036 100 V CA 1.651 63.940 62.300 -0.018 0.000 1.044 100 V CB -0.317 31.507 31.823 0.001 0.000 0.688 100 V HN 0.559 nan 8.190 nan 0.000 0.462 101 E N 0.581 120.710 120.200 -0.118 0.000 2.150 101 E HA -0.136 4.214 4.350 0.000 0.000 0.193 101 E C 1.965 178.514 176.600 -0.084 0.000 0.985 101 E CA 1.259 57.575 56.400 -0.141 0.000 0.814 101 E CB -0.279 29.164 29.700 -0.429 0.000 0.752 101 E HN 0.305 nan 8.360 nan 0.000 0.466 102 V N 1.542 121.409 119.914 -0.078 0.000 2.220 102 V HA -0.189 3.931 4.120 0.000 0.000 0.246 102 V C -0.752 175.329 176.094 -0.020 0.000 1.049 102 V CA 2.464 64.741 62.300 -0.039 0.000 1.003 102 V CB -1.472 30.340 31.823 -0.019 0.000 0.634 102 V HN 0.318 nan 8.190 nan 0.000 0.444 103 P HA -0.168 nan 4.420 nan 0.000 0.216 103 P C 1.685 178.978 177.300 -0.012 0.000 1.150 103 P CA 1.486 64.579 63.100 -0.012 0.000 0.837 103 P CB -0.151 31.547 31.700 -0.004 0.000 0.786 104 R N -0.482 120.015 120.500 -0.005 0.000 2.080 104 R HA -0.164 4.176 4.340 0.000 0.000 0.236 104 R C 2.199 178.505 176.300 0.010 0.000 1.137 104 R CA 1.476 57.580 56.100 0.007 0.000 0.943 104 R CB -1.118 29.197 30.300 0.025 0.000 0.846 104 R HN 0.068 nan 8.270 nan 0.000 0.431 105 L N 0.423 121.654 121.223 0.013 0.000 2.017 105 L HA -0.030 4.310 4.340 0.000 0.000 0.208 105 L C 2.237 179.110 176.870 0.004 0.000 1.073 105 L CA 2.327 57.179 54.840 0.020 0.000 0.745 105 L CB -1.068 41.010 42.059 0.032 0.000 0.894 105 L HN 0.352 nan 8.230 nan 0.000 0.432 106 G N -0.823 107.973 108.800 -0.007 0.000 2.440 106 G HA2 -0.380 3.581 3.960 0.000 0.000 0.218 106 G HA3 -0.380 3.581 3.960 0.000 0.000 0.218 106 G C 1.709 176.594 174.900 -0.026 0.000 1.154 106 G CA 1.017 46.105 45.100 -0.020 0.000 0.767 106 G HN 0.477 nan 8.290 nan 0.000 0.552 107 K N 0.603 120.990 120.400 -0.022 0.000 2.057 107 K HA -0.111 4.209 4.320 0.000 0.000 0.207 107 K C 2.361 178.949 176.600 -0.020 0.000 1.049 107 K CA 1.608 57.882 56.287 -0.023 0.000 0.931 107 K CB -0.212 32.276 32.500 -0.020 0.000 0.714 107 K HN 0.439 nan 8.250 nan 0.000 0.440 108 E N 0.087 120.278 120.200 -0.014 0.000 2.077 108 E HA -0.185 4.165 4.350 0.000 0.000 0.193 108 E C 2.043 178.623 176.600 -0.032 0.000 0.989 108 E CA 1.107 57.497 56.400 -0.016 0.000 0.800 108 E CB -0.148 29.549 29.700 -0.006 0.000 0.746 108 E HN 0.463 nan 8.360 nan 0.000 0.452 109 A N 1.578 124.372 122.820 -0.043 0.000 1.898 109 A HA -0.063 4.257 4.320 0.000 0.000 0.216 109 A C 2.413 179.957 177.584 -0.066 0.000 1.181 109 A CA 1.563 53.555 52.037 -0.076 0.000 0.620 109 A CB -0.607 18.334 19.000 -0.097 0.000 0.819 109 A HN 0.282 nan 8.150 nan 0.000 0.442 110 A N -0.513 122.277 122.820 -0.049 0.000 1.902 110 A HA -0.015 4.305 4.320 0.000 0.000 0.217 110 A C 2.207 179.780 177.584 -0.018 0.000 1.181 110 A CA 1.769 53.782 52.037 -0.040 0.000 0.623 110 A CB -0.940 18.038 19.000 -0.037 0.000 0.818 110 A HN 0.388 nan 8.150 nan 0.000 0.443 111 V N 0.160 120.065 119.914 -0.015 0.000 2.392 111 V HA -0.290 3.830 4.120 0.000 0.000 0.249 111 V C 2.467 178.563 176.094 0.004 0.000 1.059 111 V CA 2.387 64.687 62.300 -0.000 0.000 1.051 111 V CB -0.640 31.180 31.823 -0.006 0.000 0.658 111 V HN 0.552 nan 8.190 nan 0.000 0.455 112 K N 0.067 120.458 120.400 -0.015 0.000 2.057 112 K HA -0.097 4.223 4.320 0.000 0.000 0.206 112 K C 2.315 178.913 176.600 -0.004 0.000 1.050 112 K CA 1.435 57.712 56.287 -0.018 0.000 0.935 112 K CB -0.389 32.084 32.500 -0.044 0.000 0.715 112 K HN 0.473 nan 8.250 nan 0.000 0.439 113 A N 1.340 124.152 122.820 -0.015 0.000 1.930 113 A HA -0.119 4.201 4.320 0.000 0.000 0.217 113 A C 2.075 179.708 177.584 0.081 0.000 1.175 113 A CA 1.204 53.241 52.037 -0.000 0.000 0.627 113 A CB -0.504 18.467 19.000 -0.048 0.000 0.815 113 A HN 0.172 nan 8.150 nan 0.000 0.443 114 I N -0.704 119.926 120.570 0.100 0.000 2.315 114 I HA -0.219 3.951 4.170 0.000 0.000 0.248 114 I C 2.475 178.703 176.117 0.186 0.000 1.117 114 I CA 1.626 63.063 61.300 0.229 0.000 1.404 114 I CB -0.173 37.933 38.000 0.176 0.000 1.071 114 I HN 0.382 nan 8.210 nan 0.000 0.419 115 K N 1.319 121.773 120.400 0.091 0.000 2.026 115 K HA -0.273 4.047 4.320 0.000 0.000 0.208 115 K C 2.107 178.739 176.600 0.054 0.000 1.048 115 K CA 1.849 58.165 56.287 0.048 0.000 0.929 115 K CB -0.125 32.388 32.500 0.020 0.000 0.713 115 K HN 0.262 nan 8.250 nan 0.000 0.439 116 E N -0.399 119.843 120.200 0.071 0.000 2.038 116 E HA -0.250 4.100 4.350 0.000 0.000 0.195 116 E C 1.809 178.491 176.600 0.136 0.000 1.000 116 E CA 1.595 58.039 56.400 0.074 0.000 0.803 116 E CB -0.323 29.412 29.700 0.057 0.000 0.750 116 E HN 0.526 nan 8.360 nan 0.000 0.448 117 W N 0.613 121.895 121.300 -0.030 0.000 2.338 117 W HA -0.096 4.565 4.660 0.000 0.000 0.304 117 W C 1.540 178.045 176.519 -0.023 0.000 1.212 117 W CA 2.705 60.034 57.345 -0.026 0.000 1.264 117 W CB -0.532 28.914 29.460 -0.023 0.000 1.142 117 W HN 0.370 nan 8.180 nan 0.000 0.512 118 G N -0.347 108.409 108.800 -0.073 0.000 2.179 118 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 118 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 118 G C 0.310 174.946 174.900 -0.441 0.000 0.977 118 G CA 0.475 45.445 45.100 -0.218 0.000 0.641 118 G HN 0.383 nan 8.290 nan 0.000 0.533 119 Q N 0.220 119.474 119.800 -0.911 0.000 2.204 119 Q HA 0.566 4.906 4.340 0.000 0.000 0.254 119 Q C -2.442 173.165 176.000 -0.655 0.000 0.981 119 Q CA -2.144 53.053 55.803 -1.009 0.000 0.897 119 Q CB 0.580 28.212 28.738 -1.844 0.000 1.273 119 Q HN 0.186 nan 8.270 nan 0.000 0.464 120 P HA -0.022 nan 4.420 nan 0.000 0.265 120 P C 0.432 177.710 177.300 -0.036 0.000 1.193 120 P CA 0.153 63.158 63.100 -0.157 0.000 0.765 120 P CB 0.479 32.121 31.700 -0.098 0.000 0.823 121 K N 1.119 121.542 120.400 0.038 0.000 2.209 121 K HA -0.118 4.202 4.320 0.000 0.000 0.204 121 K C 1.454 178.115 176.600 0.101 0.000 1.048 121 K CA 1.739 58.103 56.287 0.128 0.000 0.940 121 K CB -0.652 31.892 32.500 0.074 0.000 0.729 121 K HN 0.392 nan 8.250 nan 0.000 0.451 122 S N 0.806 116.533 115.700 0.045 0.000 2.537 122 S HA -0.013 4.458 4.470 0.000 0.000 0.240 122 S C 1.393 176.046 174.600 0.089 0.000 0.981 122 S CA 0.416 58.635 58.200 0.032 0.000 0.948 122 S CB -0.074 63.138 63.200 0.020 0.000 0.759 122 S HN 0.239 nan 8.310 nan 0.000 0.531 123 K N 0.711 121.204 120.400 0.155 0.000 2.444 123 K HA 0.319 4.639 4.320 0.000 0.000 0.193 123 K C 0.160 176.926 176.600 0.277 0.000 1.024 123 K CA -0.032 56.391 56.287 0.227 0.000 1.077 123 K CB -0.075 32.579 32.500 0.256 0.000 0.833 123 K HN 0.512 nan 8.250 nan 0.000 0.517 124 I N 2.589 123.290 120.570 0.219 0.000 2.421 124 I HA -0.065 4.105 4.170 0.000 0.000 0.291 124 I C 1.538 177.700 176.117 0.076 0.000 1.089 124 I CA 0.143 61.513 61.300 0.116 0.000 1.354 124 I CB 0.975 39.012 38.000 0.062 0.000 1.413 124 I HN 0.091 nan 8.210 nan 0.000 0.513 125 T N 0.999 115.620 114.554 0.111 0.000 3.014 125 T HA 0.171 4.521 4.350 0.000 0.000 0.250 125 T C 0.349 174.991 174.700 -0.097 0.000 1.060 125 T CA 0.261 62.407 62.100 0.075 0.000 1.040 125 T CB -0.017 68.965 68.868 0.189 0.000 0.971 125 T HN 0.530 nan 8.240 nan 0.000 0.497 126 H N -0.224 118.879 119.070 0.054 0.000 2.894 126 H HA 0.726 5.282 4.556 0.000 0.000 0.367 126 H C -1.688 173.669 175.328 0.049 0.000 1.144 126 H CA -0.935 55.174 56.048 0.101 0.000 1.180 126 H CB 1.991 31.802 29.762 0.082 0.000 1.758 126 H HN 0.169 nan 8.280 nan 0.000 0.541 127 L N 3.152 124.499 121.223 0.207 0.000 2.409 127 L HA 0.623 4.963 4.340 0.000 0.000 0.272 127 L C -1.696 175.271 176.870 0.161 0.000 0.980 127 L CA -0.315 54.588 54.840 0.105 0.000 0.826 127 L CB 1.126 43.205 42.059 0.032 0.000 1.268 127 L HN 0.657 nan 8.230 nan 0.000 0.407 128 I N 5.613 126.226 120.570 0.071 0.000 2.406 128 I HA 0.564 4.734 4.170 0.000 0.000 0.290 128 I C -0.899 175.206 176.117 -0.019 0.000 0.999 128 I CA -0.835 60.497 61.300 0.053 0.000 1.124 128 I CB 1.985 39.971 38.000 -0.023 0.000 1.289 128 I HN 0.288 nan 8.210 nan 0.000 0.441 129 V N 5.328 125.214 119.914 -0.046 0.000 2.604 129 V HA 0.443 4.563 4.120 0.000 0.000 0.305 129 V C -0.734 175.274 176.094 -0.142 0.000 1.043 129 V CA -0.600 61.642 62.300 -0.097 0.000 0.888 129 V CB 2.027 33.778 31.823 -0.121 0.000 0.995 129 V HN 0.889 nan 8.190 nan 0.000 0.429 130 C N 4.007 123.231 119.300 -0.126 0.000 2.446 130 C HA 0.856 5.316 4.460 0.000 0.000 0.329 130 C C -0.231 174.689 174.990 -0.118 0.000 1.166 130 C CA 0.055 58.991 59.018 -0.136 0.000 1.341 130 C CB 0.684 28.357 27.740 -0.111 0.000 1.970 130 C HN 1.068 nan 8.230 nan 0.000 0.452 131 T N 2.763 117.250 114.554 -0.112 0.000 2.894 131 T HA 0.511 4.861 4.350 0.000 0.000 0.309 131 T C 0.435 175.102 174.700 -0.056 0.000 1.208 131 T CA -0.106 61.957 62.100 -0.063 0.000 1.016 131 T CB 1.782 70.648 68.868 -0.003 0.000 1.192 131 T HN 0.648 nan 8.240 nan 0.000 0.491 132 T N 2.197 116.673 114.554 -0.130 0.000 3.105 132 T HA 0.238 4.589 4.350 0.000 0.000 0.253 132 T C 0.089 174.695 174.700 -0.157 0.000 1.047 132 T CA -0.087 61.894 62.100 -0.197 0.000 0.944 132 T CB 0.124 68.759 68.868 -0.389 0.000 1.016 132 T HN 0.479 nan 8.240 nan 0.000 0.544 133 S N 2.151 117.799 115.700 -0.085 0.000 2.528 133 S HA 0.627 5.097 4.470 0.000 0.000 0.303 133 S C 0.623 175.192 174.600 -0.051 0.000 1.123 133 S CA -0.752 57.398 58.200 -0.083 0.000 1.138 133 S CB 0.815 63.967 63.200 -0.080 0.000 0.984 133 S HN 0.705 nan 8.310 nan 0.000 0.474 134 G N 1.357 110.105 108.800 -0.087 0.000 2.758 134 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 134 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 134 G C -0.703 174.048 174.900 -0.249 0.000 1.389 134 G CA -0.490 44.538 45.100 -0.120 0.000 0.845 134 G HN 1.783 nan 8.290 nan 0.000 0.572 135 V N -2.685 117.003 119.914 -0.377 0.000 3.120 135 V HA 0.971 5.091 4.120 0.000 0.000 0.303 135 V C -0.714 175.152 176.094 -0.380 0.000 1.238 135 V CA -0.036 61.758 62.300 -0.843 0.000 1.008 135 V CB 2.040 33.318 31.823 -0.909 0.000 1.064 135 V HN 1.719 nan 8.190 nan 0.000 0.434 136 D N 1.554 121.797 120.400 -0.262 0.000 2.694 136 D HA 0.658 5.298 4.640 0.000 0.000 0.260 136 D C -1.370 174.938 176.300 0.013 0.000 1.250 136 D CA -0.410 53.548 54.000 -0.071 0.000 0.763 136 D CB 2.075 42.876 40.800 0.002 0.000 1.311 136 D HN 0.850 nan 8.370 nan 0.000 0.420 137 M N 2.057 121.651 119.600 -0.010 0.000 2.204 137 M HA 0.468 4.948 4.480 0.000 0.000 0.293 137 M C -2.259 174.001 176.300 -0.066 0.000 0.994 137 M CA -1.613 53.677 55.300 -0.016 0.000 0.925 137 M CB 1.710 34.295 32.600 -0.025 0.000 1.577 137 M HN 0.154 nan 8.290 nan 0.000 0.439 138 P HA 0.190 nan 4.420 nan 0.000 0.267 138 P C 0.293 177.617 177.300 0.039 0.000 1.200 138 P CA -0.124 62.898 63.100 -0.130 0.000 0.772 138 P CB 0.395 31.811 31.700 -0.473 0.000 0.855 139 G N 0.437 109.313 108.800 0.126 0.000 2.553 139 G HA2 0.337 4.298 3.960 0.000 0.000 0.278 139 G HA3 0.337 4.298 3.960 0.000 0.000 0.278 139 G C 1.025 176.034 174.900 0.182 0.000 1.349 139 G CA -0.078 45.156 45.100 0.223 0.000 1.037 139 G HN 0.522 nan 8.290 nan 0.000 0.508 140 A N -0.460 122.442 122.820 0.136 0.000 2.070 140 A HA -0.056 4.264 4.320 0.000 0.000 0.220 140 A C 1.997 179.586 177.584 0.007 0.000 1.159 140 A CA 2.147 54.219 52.037 0.058 0.000 0.656 140 A CB -0.482 18.527 19.000 0.014 0.000 0.800 140 A HN 0.698 nan 8.150 nan 0.000 0.453 141 D N -1.203 119.186 120.400 -0.018 0.000 2.117 141 D HA -0.245 4.395 4.640 0.000 0.000 0.198 141 D C 1.815 178.131 176.300 0.026 0.000 0.982 141 D CA 1.586 55.574 54.000 -0.020 0.000 0.828 141 D CB -0.864 39.911 40.800 -0.042 0.000 0.967 141 D HN 0.565 nan 8.370 nan 0.000 0.464 142 Y N 1.452 121.728 120.300 -0.040 0.000 2.200 142 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 142 Y C 2.435 178.321 175.900 -0.023 0.000 1.137 142 Y CA 1.769 59.851 58.100 -0.030 0.000 1.163 142 Y CB -0.167 38.283 38.460 -0.017 0.000 0.988 142 Y HN -0.183 nan 8.280 nan 0.000 0.518 143 Q N 0.524 120.342 119.800 0.031 0.000 2.084 143 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 143 Q C 2.440 178.356 176.000 -0.140 0.000 0.978 143 Q CA 1.859 57.613 55.803 -0.081 0.000 0.844 143 Q CB -0.727 28.034 28.738 0.038 0.000 0.898 143 Q HN 0.573 nan 8.270 nan 0.000 0.426 144 L N 0.139 121.306 121.223 -0.092 0.000 2.141 144 L HA -0.139 4.201 4.340 0.000 0.000 0.209 144 L C 2.340 179.138 176.870 -0.121 0.000 1.094 144 L CA 1.071 55.858 54.840 -0.089 0.000 0.763 144 L CB -0.429 41.593 42.059 -0.061 0.000 0.908 144 L HN 0.196 nan 8.230 nan 0.000 0.437 145 T N -0.576 113.882 114.554 -0.160 0.000 2.708 145 T HA -0.244 4.106 4.350 0.000 0.000 0.266 145 T C 1.923 176.494 174.700 -0.215 0.000 1.037 145 T CA 1.566 63.561 62.100 -0.175 0.000 1.146 145 T CB -0.044 68.715 68.868 -0.183 0.000 0.865 145 T HN 0.266 nan 8.240 nan 0.000 0.435 146 K N 0.623 120.827 120.400 -0.326 0.000 2.025 146 K HA 0.019 4.339 4.320 0.000 0.000 0.207 146 K C 2.274 178.773 176.600 -0.167 0.000 1.049 146 K CA 1.063 57.178 56.287 -0.288 0.000 0.933 146 K CB -0.275 31.974 32.500 -0.418 0.000 0.714 146 K HN 0.263 nan 8.250 nan 0.000 0.438 147 L N 0.847 121.986 121.223 -0.140 0.000 2.056 147 L HA -0.140 4.200 4.340 0.000 0.000 0.207 147 L C 2.220 179.049 176.870 -0.067 0.000 1.078 147 L CA 0.951 55.740 54.840 -0.085 0.000 0.749 147 L CB -0.160 41.861 42.059 -0.064 0.000 0.901 147 L HN 0.226 nan 8.230 nan 0.000 0.433 148 L N -0.738 120.441 121.223 -0.073 0.000 2.509 148 L HA 0.137 4.477 4.340 0.000 0.000 0.222 148 L C 1.321 178.158 176.870 -0.054 0.000 1.123 148 L CA 0.469 55.277 54.840 -0.052 0.000 0.856 148 L CB -0.388 41.644 42.059 -0.046 0.000 0.985 148 L HN 0.454 nan 8.230 nan 0.000 0.456 149 G N 1.017 109.772 108.800 -0.076 0.000 2.221 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 149 G C 0.224 175.074 174.900 -0.082 0.000 1.041 149 G CA -0.143 44.912 45.100 -0.075 0.000 0.807 149 G HN 0.211 nan 8.290 nan 0.000 0.502 150 L N -0.261 120.904 121.223 -0.097 0.000 2.476 150 L HA 0.330 4.670 4.340 0.000 0.000 0.264 150 L C 1.504 178.266 176.870 -0.179 0.000 1.224 150 L CA -0.789 53.983 54.840 -0.114 0.000 0.821 150 L CB 0.222 42.216 42.059 -0.108 0.000 1.101 150 L HN 0.138 nan 8.230 nan 0.000 0.488 151 R N 2.110 122.447 120.500 -0.272 0.000 2.640 151 R HA 0.031 4.372 4.340 0.000 0.000 0.270 151 R C -1.510 174.516 176.300 -0.455 0.000 1.024 151 R CA -1.280 54.523 56.100 -0.495 0.000 1.085 151 R CB -0.038 29.619 30.300 -1.072 0.000 0.963 151 R HN 0.400 nan 8.270 nan 0.000 0.426 152 P HA -0.094 nan 4.420 nan 0.000 0.226 152 P C 0.375 177.634 177.300 -0.068 0.000 1.153 152 P CA 1.228 64.246 63.100 -0.138 0.000 0.777 152 P CB -0.081 31.610 31.700 -0.015 0.000 0.794 153 Y N -2.087 118.201 120.300 -0.020 0.000 2.583 153 Y HA 0.413 4.963 4.550 0.000 0.000 0.294 153 Y C 0.722 176.588 175.900 -0.056 0.000 1.170 153 Y CA -1.456 56.624 58.100 -0.034 0.000 1.265 153 Y CB -1.143 37.299 38.460 -0.029 0.000 1.119 153 Y HN -0.314 nan 8.280 nan 0.000 0.522 154 V N 2.585 122.420 119.914 -0.133 0.000 2.763 154 V HA 0.046 4.166 4.120 0.000 0.000 0.306 154 V C 0.112 176.163 176.094 -0.071 0.000 1.059 154 V CA -0.625 61.616 62.300 -0.099 0.000 1.138 154 V CB 0.643 32.398 31.823 -0.113 0.000 0.940 154 V HN 0.457 nan 8.190 nan 0.000 0.489 155 K N 6.911 127.239 120.400 -0.120 0.000 2.284 155 K HA 0.417 4.737 4.320 0.000 0.000 0.287 155 K C -0.322 176.241 176.600 -0.061 0.000 1.081 155 K CA -0.087 56.119 56.287 -0.135 0.000 0.910 155 K CB 0.741 33.105 32.500 -0.226 0.000 1.088 155 K HN 0.637 nan 8.250 nan 0.000 0.478 156 R N 2.151 122.524 120.500 -0.211 0.000 2.540 156 R HA 0.356 4.696 4.340 0.000 0.000 0.287 156 R C -0.974 175.038 176.300 -0.481 0.000 0.980 156 R CA -0.708 55.285 56.100 -0.179 0.000 0.966 156 R CB 0.961 31.202 30.300 -0.099 0.000 1.106 156 R HN 0.442 nan 8.270 nan 0.000 0.480 157 Y N 1.701 121.985 120.300 -0.026 0.000 2.445 157 Y HA 0.263 4.813 4.550 0.000 0.000 0.332 157 Y C -0.447 175.399 175.900 -0.090 0.000 1.037 157 Y CA -0.818 57.259 58.100 -0.038 0.000 1.296 157 Y CB 1.569 40.015 38.460 -0.022 0.000 1.099 157 Y HN 0.373 nan 8.280 nan 0.000 0.496 158 M N 5.244 124.808 119.600 -0.060 0.000 2.206 158 M HA 0.451 4.931 4.480 0.000 0.000 0.353 158 M C -1.525 174.633 176.300 -0.237 0.000 1.242 158 M CA -0.498 54.679 55.300 -0.206 0.000 1.179 158 M CB 0.243 32.701 32.600 -0.237 0.000 1.374 158 M HN 0.342 nan 8.290 nan 0.000 0.427 159 M N 5.607 125.068 119.600 -0.233 0.000 2.111 159 M HA 0.290 4.770 4.480 0.000 0.000 0.351 159 M C -1.348 174.841 176.300 -0.185 0.000 1.214 159 M CA -0.193 55.021 55.300 -0.143 0.000 1.120 159 M CB -0.637 31.913 32.600 -0.082 0.000 1.443 159 M HN 0.447 nan 8.290 nan 0.000 0.429 160 Y N 1.175 121.447 120.300 -0.047 0.000 2.453 160 Y HA 0.306 4.856 4.550 0.000 0.000 0.326 160 Y C 1.079 176.921 175.900 -0.097 0.000 1.186 160 Y CA -0.372 57.685 58.100 -0.071 0.000 1.200 160 Y CB 1.048 39.479 38.460 -0.050 0.000 1.247 160 Y HN 0.656 nan 8.280 nan 0.000 0.482 161 Q N 0.677 120.525 119.800 0.081 0.000 2.453 161 Q HA -0.241 4.099 4.340 0.000 0.000 0.294 161 Q C 0.585 176.504 176.000 -0.135 0.000 1.295 161 Q CA 0.651 56.416 55.803 -0.062 0.000 0.853 161 Q CB -0.645 28.078 28.738 -0.026 0.000 1.193 161 Q HN 0.733 nan 8.270 nan 0.000 0.461 162 Q N -1.165 118.500 119.800 -0.226 0.000 2.134 162 Q HA 0.288 4.628 4.340 0.000 0.000 0.195 162 Q C 1.260 176.858 176.000 -0.669 0.000 0.958 162 Q CA 1.278 56.844 55.803 -0.394 0.000 0.840 162 Q CB 0.223 28.735 28.738 -0.377 0.000 0.918 162 Q HN 0.647 nan 8.270 nan 0.000 0.467 166 A N 1.258 123.901 122.820 -0.296 0.000 2.251 166 A HA 0.552 4.872 4.320 0.000 0.000 0.209 166 A C 2.118 179.659 177.584 -0.071 0.000 1.187 166 A CA 0.835 52.778 52.037 -0.156 0.000 0.823 166 A CB -1.260 17.549 19.000 -0.319 0.000 0.846 166 A HN 0.607 nan 8.150 nan 0.000 0.486 167 G N 0.151 108.915 108.800 -0.061 0.000 2.408 167 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 167 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 167 G C 1.437 176.323 174.900 -0.024 0.000 1.150 167 G CA 1.101 46.183 45.100 -0.030 0.000 0.776 167 G HN 0.572 nan 8.290 nan 0.000 0.542 168 G N 0.567 109.366 108.800 -0.001 0.000 2.433 168 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 168 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 168 G C 1.864 176.760 174.900 -0.006 0.000 1.186 168 G CA 1.790 46.883 45.100 -0.012 0.000 0.779 168 G HN 0.366 nan 8.290 nan 0.000 0.543 169 T N 1.274 115.863 114.554 0.058 0.000 2.720 169 T HA -0.189 4.161 4.350 0.000 0.000 0.268 169 T C 2.651 177.335 174.700 -0.027 0.000 1.037 169 T CA 2.071 64.199 62.100 0.046 0.000 1.144 169 T CB -0.593 68.356 68.868 0.135 0.000 0.864 169 T HN 0.377 nan 8.240 nan 0.000 0.444 170 V N 0.073 119.961 119.914 -0.043 0.000 2.626 170 V HA 0.011 4.131 4.120 0.000 0.000 0.252 170 V C 2.253 178.290 176.094 -0.094 0.000 1.067 170 V CA 1.259 63.514 62.300 -0.074 0.000 1.081 170 V CB -1.132 30.647 31.823 -0.074 0.000 0.686 170 V HN 0.415 nan 8.190 nan 0.000 0.468 171 L N 0.140 121.313 121.223 -0.084 0.000 2.072 171 L HA -0.040 4.300 4.340 0.000 0.000 0.205 171 L C 2.988 179.791 176.870 -0.112 0.000 1.079 171 L CA 2.124 56.906 54.840 -0.095 0.000 0.752 171 L CB -0.589 41.418 42.059 -0.087 0.000 0.906 171 L HN 0.325 nan 8.230 nan 0.000 0.436 172 R N 0.394 120.828 120.500 -0.110 0.000 2.096 172 R HA -0.214 4.126 4.340 0.000 0.000 0.235 172 R C 2.298 178.512 176.300 -0.142 0.000 1.127 172 R CA 1.508 57.528 56.100 -0.133 0.000 0.968 172 R CB -0.259 29.963 30.300 -0.131 0.000 0.861 172 R HN 0.207 nan 8.270 nan 0.000 0.440 173 L N 0.627 121.766 121.223 -0.140 0.000 2.027 173 L HA 0.057 4.397 4.340 0.000 0.000 0.206 173 L C 2.303 179.031 176.870 -0.236 0.000 1.074 173 L CA 2.184 56.913 54.840 -0.184 0.000 0.745 173 L CB -0.792 41.158 42.059 -0.182 0.000 0.898 173 L HN 0.248 nan 8.230 nan 0.000 0.433 174 A N -0.488 122.204 122.820 -0.213 0.000 1.972 174 A HA -0.241 4.079 4.320 0.000 0.000 0.219 174 A C 2.401 179.863 177.584 -0.202 0.000 1.169 174 A CA 1.789 53.688 52.037 -0.230 0.000 0.635 174 A CB -0.643 18.253 19.000 -0.175 0.000 0.810 174 A HN 0.550 nan 8.150 nan 0.000 0.446 175 K N -0.179 120.125 120.400 -0.159 0.000 2.001 175 K HA -0.262 4.058 4.320 0.000 0.000 0.214 175 K C 1.412 177.924 176.600 -0.146 0.000 1.050 175 K CA 2.085 58.294 56.287 -0.130 0.000 0.934 175 K CB -0.320 32.114 32.500 -0.110 0.000 0.718 175 K HN 0.365 nan 8.250 nan 0.000 0.443 176 D N 0.720 121.024 120.400 -0.160 0.000 2.144 176 D HA -0.142 4.498 4.640 0.000 0.000 0.199 176 D C 2.060 178.251 176.300 -0.183 0.000 0.984 176 D CA 1.043 54.954 54.000 -0.148 0.000 0.834 176 D CB -0.145 40.574 40.800 -0.135 0.000 0.955 176 D HN 0.284 nan 8.370 nan 0.000 0.465 177 L N 0.592 121.650 121.223 -0.276 0.000 2.017 177 L HA -0.161 4.179 4.340 0.000 0.000 0.208 177 L C 2.565 179.210 176.870 -0.374 0.000 1.073 177 L CA 1.343 55.938 54.840 -0.408 0.000 0.745 177 L CB -0.537 41.153 42.059 -0.615 0.000 0.894 177 L HN -0.017 nan 8.230 nan 0.000 0.432 178 A N -0.215 122.438 122.820 -0.277 0.000 1.929 178 A HA -0.165 4.155 4.320 0.000 0.000 0.216 178 A C 2.158 179.673 177.584 -0.115 0.000 1.176 178 A CA 1.329 53.252 52.037 -0.189 0.000 0.628 178 A CB -0.334 18.580 19.000 -0.144 0.000 0.816 178 A HN 0.431 nan 8.150 nan 0.000 0.444 179 E N -0.693 119.446 120.200 -0.103 0.000 2.152 179 E HA -0.133 4.217 4.350 0.000 0.000 0.192 179 E C 1.512 178.084 176.600 -0.048 0.000 0.983 179 E CA 0.963 57.327 56.400 -0.061 0.000 0.818 179 E CB -0.095 29.573 29.700 -0.053 0.000 0.758 179 E HN 0.589 nan 8.360 nan 0.000 0.467 180 N N 0.426 119.089 118.700 -0.062 0.000 2.422 180 N HA -0.013 4.727 4.740 0.000 0.000 0.181 180 N C -0.734 174.768 175.510 -0.014 0.000 1.080 180 N CA 0.288 53.316 53.050 -0.035 0.000 0.893 180 N CB 0.474 38.940 38.487 -0.035 0.000 0.973 180 N HN -0.031 nan 8.380 nan 0.000 0.456 181 N N 0.840 119.526 118.700 -0.022 0.000 2.540 181 N HA 0.031 4.771 4.740 0.000 0.000 0.275 181 N C -1.318 174.210 175.510 0.029 0.000 1.053 181 N CA -0.409 52.654 53.050 0.022 0.000 0.876 181 N CB 1.756 40.284 38.487 0.068 0.000 1.284 181 N HN 0.129 nan 8.380 nan 0.000 0.518 182 K N 0.606 121.027 120.400 0.034 0.000 2.504 182 K HA 0.007 4.327 4.320 0.000 0.000 0.278 182 K C 1.097 177.732 176.600 0.057 0.000 1.025 182 K CA 1.426 57.736 56.287 0.037 0.000 1.093 182 K CB 0.066 32.586 32.500 0.033 0.000 0.873 182 K HN 0.768 nan 8.250 nan 0.000 0.483 183 G N 2.029 110.864 108.800 0.058 0.000 2.205 183 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 183 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 183 G C 0.187 175.149 174.900 0.103 0.000 0.980 183 G CA 0.205 45.354 45.100 0.082 0.000 0.632 183 G HN 0.973 nan 8.290 nan 0.000 0.533 184 A N 0.346 123.219 122.820 0.088 0.000 2.462 184 A HA 0.637 4.957 4.320 0.000 0.000 0.243 184 A C 0.651 178.275 177.584 0.067 0.000 1.076 184 A CA 0.417 52.527 52.037 0.121 0.000 0.773 184 A CB 0.293 19.317 19.000 0.039 0.000 1.010 184 A HN 0.397 nan 8.150 nan 0.000 0.493 185 R N 1.863 122.417 120.500 0.090 0.000 2.483 185 R HA 0.418 4.758 4.340 0.000 0.000 0.303 185 R C -1.606 174.655 176.300 -0.065 0.000 0.987 185 R CA -0.532 55.542 56.100 -0.044 0.000 0.881 185 R CB 1.499 31.769 30.300 -0.049 0.000 1.177 185 R HN 0.451 nan 8.270 nan 0.000 0.451 186 V N 4.574 124.402 119.914 -0.143 0.000 2.370 186 V HA 0.294 4.414 4.120 0.000 0.000 0.279 186 V C 0.075 176.068 176.094 -0.169 0.000 1.029 186 V CA -0.930 61.309 62.300 -0.101 0.000 0.870 186 V CB 1.481 33.215 31.823 -0.148 0.000 0.984 186 V HN 0.465 nan 8.190 nan 0.000 0.451 187 L N 7.105 128.257 121.223 -0.118 0.000 2.292 187 L HA 0.599 4.939 4.340 0.000 0.000 0.284 187 L C -0.283 176.532 176.870 -0.092 0.000 1.065 187 L CA 0.341 55.099 54.840 -0.136 0.000 0.806 187 L CB 1.469 43.471 42.059 -0.095 0.000 1.175 187 L HN 0.445 nan 8.230 nan 0.000 0.431 188 V N 5.981 125.832 119.914 -0.105 0.000 2.448 188 V HA 0.545 4.665 4.120 0.000 0.000 0.295 188 V C -0.589 175.458 176.094 -0.078 0.000 1.025 188 V CA -0.624 61.624 62.300 -0.087 0.000 0.859 188 V CB 1.779 33.544 31.823 -0.097 0.000 0.988 188 V HN 0.524 nan 8.190 nan 0.000 0.431 189 V N 4.016 123.890 119.914 -0.066 0.000 2.419 189 V HA 0.312 4.432 4.120 0.000 0.000 0.287 189 V C -0.291 175.768 176.094 -0.057 0.000 1.017 189 V CA -0.439 61.824 62.300 -0.061 0.000 0.844 189 V CB 1.611 33.400 31.823 -0.056 0.000 1.011 189 V HN 0.957 nan 8.190 nan 0.000 0.429 190 C N 3.569 122.843 119.300 -0.044 0.000 2.307 190 C HA 0.739 5.199 4.460 0.000 0.000 0.340 190 C C 0.711 175.696 174.990 -0.008 0.000 1.275 190 C CA -0.186 58.811 59.018 -0.034 0.000 1.811 190 C CB 0.615 28.345 27.740 -0.018 0.000 2.372 190 C HN 0.865 nan 8.230 nan 0.000 0.531 191 S N 3.094 118.781 115.700 -0.022 0.000 2.736 191 S HA 0.507 4.977 4.470 0.000 0.000 0.285 191 S C -1.362 173.226 174.600 -0.020 0.000 1.163 191 S CA -0.358 57.839 58.200 -0.005 0.000 1.025 191 S CB 0.504 63.696 63.200 -0.013 0.000 1.030 191 S HN 0.759 nan 8.310 nan 0.000 0.486 192 E N 2.944 123.138 120.200 -0.010 0.000 2.246 192 E HA 0.495 4.845 4.350 0.000 0.000 0.266 192 E C -1.312 175.279 176.600 -0.015 0.000 0.880 192 E CA -0.594 55.785 56.400 -0.036 0.000 0.762 192 E CB 2.065 31.741 29.700 -0.040 0.000 1.180 192 E HN 0.421 nan 8.360 nan 0.000 0.416 193 V N 2.132 122.023 119.914 -0.037 0.000 2.525 193 V HA 0.185 4.305 4.120 0.000 0.000 0.299 193 V C 1.083 177.172 176.094 -0.008 0.000 1.034 193 V CA -0.655 61.636 62.300 -0.015 0.000 0.863 193 V CB 1.725 33.501 31.823 -0.080 0.000 0.999 193 V HN 0.818 nan 8.190 nan 0.000 0.423 194 T N 0.412 115.001 114.554 0.058 0.000 3.215 194 T HA 0.046 4.396 4.350 0.000 0.000 0.254 194 T C 1.686 176.475 174.700 0.149 0.000 1.149 194 T CA 0.735 62.887 62.100 0.088 0.000 1.042 194 T CB 0.169 69.140 68.868 0.171 0.000 0.966 194 T HN 0.764 nan 8.240 nan 0.000 0.534 195 A N 1.319 124.210 122.820 0.119 0.000 2.024 195 A HA 0.034 4.354 4.320 0.000 0.000 0.220 195 A C 2.321 179.971 177.584 0.110 0.000 1.164 195 A CA 1.417 53.536 52.037 0.136 0.000 0.643 195 A CB -0.816 18.237 19.000 0.089 0.000 0.806 195 A HN 0.503 nan 8.150 nan 0.000 0.451 196 V N -0.076 119.868 119.914 0.050 0.000 3.306 196 V HA -0.078 4.042 4.120 0.000 0.000 0.264 196 V C 2.327 178.461 176.094 0.067 0.000 1.149 196 V CA 1.885 64.207 62.300 0.037 0.000 1.143 196 V CB -0.751 31.062 31.823 -0.017 0.000 0.767 196 V HN 0.809 nan 8.190 nan 0.000 0.476 197 T N -3.464 111.146 114.554 0.093 0.000 3.001 197 T HA 0.209 4.559 4.350 0.000 0.000 0.251 197 T C 0.459 175.262 174.700 0.172 0.000 1.040 197 T CA -0.297 61.866 62.100 0.105 0.000 0.985 197 T CB -0.255 68.638 68.868 0.042 0.000 1.011 197 T HN 0.185 nan 8.240 nan 0.000 0.509 198 F N 4.743 124.759 119.950 0.110 0.000 2.608 198 F HA 0.400 4.927 4.527 0.000 0.000 0.380 198 F C 0.545 176.433 175.800 0.146 0.000 1.083 198 F CA -0.591 57.510 58.000 0.169 0.000 1.266 198 F CB 0.434 39.552 39.000 0.196 0.000 1.076 198 F HN 0.341 nan 8.300 nan 0.000 0.574 199 R N 4.176 124.384 120.500 -0.486 0.000 2.690 199 R HA 0.578 4.918 4.340 0.000 0.000 0.269 199 R C -0.620 175.527 176.300 -0.256 0.000 1.037 199 R CA -0.815 55.157 56.100 -0.213 0.000 0.877 199 R CB 0.341 30.587 30.300 -0.089 0.000 1.255 199 R HN 0.848 nan 8.270 nan 0.000 0.467 200 G N 1.227 109.948 108.800 -0.132 0.000 2.664 200 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 200 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 200 G C -2.252 172.628 174.900 -0.032 0.000 1.225 200 G CA -0.910 44.068 45.100 -0.203 0.000 0.849 200 G HN 0.509 nan 8.290 nan 0.000 0.581 201 P HA 0.391 nan 4.420 nan 0.000 0.284 201 P C -0.783 176.406 177.300 -0.186 0.000 1.258 201 P CA -0.523 62.465 63.100 -0.185 0.000 0.824 201 P CB 1.993 33.430 31.700 -0.437 0.000 1.038 202 S N 0.462 116.033 115.700 -0.214 0.000 2.603 202 S HA 0.300 4.770 4.470 0.000 0.000 0.274 202 S C 0.366 174.876 174.600 -0.150 0.000 1.168 202 S CA -0.606 57.426 58.200 -0.280 0.000 0.963 202 S CB 0.497 63.251 63.200 -0.743 0.000 1.078 202 S HN 0.451 nan 8.310 nan 0.000 0.477 203 D N 3.004 123.346 120.400 -0.097 0.000 2.348 203 D HA -0.071 4.570 4.640 0.000 0.000 0.216 203 D C 1.455 177.674 176.300 -0.134 0.000 0.970 203 D CA 1.364 55.323 54.000 -0.068 0.000 0.889 203 D CB -0.514 40.267 40.800 -0.031 0.000 0.912 203 D HN 0.563 nan 8.370 nan 0.000 0.524 204 T N -3.701 110.711 114.554 -0.238 0.000 3.107 204 T HA 0.082 4.432 4.350 0.000 0.000 0.249 204 T C 0.055 174.249 174.700 -0.844 0.000 1.096 204 T CA -0.110 61.724 62.100 -0.445 0.000 1.012 204 T CB -0.504 68.110 68.868 -0.423 0.000 0.977 204 T HN 0.229 nan 8.240 nan 0.000 0.527 205 H N 0.488 119.483 119.070 -0.125 0.000 2.379 205 H HA 0.481 5.037 4.556 0.000 0.000 0.229 205 H C 0.845 176.159 175.328 -0.023 0.000 1.423 205 H CA -0.482 55.525 56.048 -0.069 0.000 1.375 205 H CB 0.270 29.961 29.762 -0.118 0.000 1.592 205 H HN 0.068 nan 8.280 nan 0.000 0.507 206 L N 0.369 121.605 121.223 0.022 0.000 2.201 206 L HA -0.136 4.204 4.340 0.000 0.000 0.212 206 L C 1.779 178.702 176.870 0.090 0.000 1.105 206 L CA 1.032 55.906 54.840 0.057 0.000 0.775 206 L CB -0.084 41.993 42.059 0.029 0.000 0.913 206 L HN 0.595 nan 8.230 nan 0.000 0.440 207 D N -1.046 119.395 120.400 0.068 0.000 2.097 207 D HA -0.220 4.420 4.640 0.000 0.000 0.195 207 D C 2.162 178.527 176.300 0.108 0.000 0.989 207 D CA 1.502 55.521 54.000 0.033 0.000 0.827 207 D CB -0.511 40.232 40.800 -0.096 0.000 0.966 207 D HN 0.112 nan 8.370 nan 0.000 0.456 208 S N -0.433 115.349 115.700 0.137 0.000 2.370 208 S HA -0.151 4.319 4.470 0.000 0.000 0.226 208 S C 1.883 176.648 174.600 0.275 0.000 1.033 208 S CA 0.852 59.201 58.200 0.250 0.000 1.011 208 S CB -0.514 62.861 63.200 0.292 0.000 0.852 208 S HN 0.231 nan 8.310 nan 0.000 0.457 209 L N 1.595 122.936 121.223 0.196 0.000 2.083 209 L HA 0.010 4.350 4.340 0.000 0.000 0.209 209 L C 2.370 179.382 176.870 0.236 0.000 1.083 209 L CA 1.484 56.415 54.840 0.151 0.000 0.752 209 L CB -0.821 41.326 42.059 0.146 0.000 0.899 209 L HN 0.221 nan 8.230 nan 0.000 0.433 210 V N -0.073 119.987 119.914 0.243 0.000 2.324 210 V HA -0.284 3.836 4.120 0.000 0.000 0.250 210 V C 2.559 178.732 176.094 0.132 0.000 1.060 210 V CA 1.907 64.331 62.300 0.207 0.000 1.042 210 V CB -1.438 30.507 31.823 0.203 0.000 0.650 210 V HN 0.655 nan 8.190 nan 0.000 0.450 211 G N -1.107 107.817 108.800 0.206 0.000 2.432 211 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 211 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 211 G C 1.422 176.361 174.900 0.066 0.000 1.135 211 G CA 0.519 45.578 45.100 -0.068 0.000 0.767 211 G HN 0.494 nan 8.290 nan 0.000 0.550 212 Q N 0.459 120.332 119.800 0.123 0.000 2.224 212 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 212 Q C 2.763 178.905 176.000 0.238 0.000 0.970 212 Q CA 1.233 57.086 55.803 0.084 0.000 0.865 212 Q CB -0.513 28.049 28.738 -0.294 0.000 0.922 212 Q HN 0.493 nan 8.270 nan 0.000 0.445 213 A N -0.062 122.916 122.820 0.263 0.000 2.067 213 A HA 0.045 4.365 4.320 0.000 0.000 0.217 213 A C 2.003 179.533 177.584 -0.090 0.000 1.156 213 A CA 0.565 52.638 52.037 0.061 0.000 0.683 213 A CB -0.119 18.842 19.000 -0.064 0.000 0.808 213 A HN 0.273 nan 8.150 nan 0.000 0.455 214 L N -2.507 118.618 121.223 -0.163 0.000 2.362 214 L HA 0.281 4.621 4.340 0.000 0.000 0.204 214 L C 0.107 176.837 176.870 -0.234 0.000 1.060 214 L CA -0.182 54.487 54.840 -0.284 0.000 0.827 214 L CB -0.123 41.632 42.059 -0.507 0.000 1.027 214 L HN 0.242 nan 8.230 nan 0.000 0.474 215 F N 0.590 120.512 119.950 -0.047 0.000 2.456 215 F HA 0.456 4.983 4.527 0.000 0.000 0.358 215 F C 0.930 176.722 175.800 -0.013 0.000 1.095 215 F CA -0.363 57.618 58.000 -0.031 0.000 1.216 215 F CB 0.970 39.948 39.000 -0.037 0.000 1.125 215 F HN -0.130 nan 8.300 nan 0.000 0.549 216 G N 1.859 110.791 108.800 0.220 0.000 2.733 216 G HA2 0.480 4.440 3.960 0.000 0.000 0.288 216 G HA3 0.480 4.440 3.960 0.000 0.000 0.288 216 G C -1.969 173.006 174.900 0.124 0.000 1.373 216 G CA -0.810 44.371 45.100 0.135 0.000 0.895 216 G HN 0.376 nan 8.290 nan 0.000 0.479 217 D N -0.821 119.659 120.400 0.133 0.000 2.193 217 D HA 0.705 5.345 4.640 0.000 0.000 0.249 217 D C 0.488 176.833 176.300 0.075 0.000 1.034 217 D CA 0.415 54.481 54.000 0.111 0.000 0.902 217 D CB 1.763 42.653 40.800 0.151 0.000 1.182 217 D HN 0.836 nan 8.370 nan 0.000 0.436 218 G N -1.138 107.689 108.800 0.044 0.000 2.338 218 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 218 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 218 G C -1.975 173.010 174.900 0.141 0.000 1.461 218 G CA -0.398 44.741 45.100 0.066 0.000 0.817 218 G HN 0.575 nan 8.290 nan 0.000 0.556 219 A N -0.862 122.101 122.820 0.238 0.000 2.449 219 A HA 1.066 5.386 4.320 0.000 0.000 0.302 219 A C -0.138 177.501 177.584 0.092 0.000 1.048 219 A CA 0.165 52.289 52.037 0.144 0.000 0.708 219 A CB 1.656 20.683 19.000 0.045 0.000 1.274 219 A HN 2.467 nan 8.150 nan 0.000 0.410 220 A N 0.670 123.505 122.820 0.024 0.000 2.414 220 A HA 0.951 5.271 4.320 0.000 0.000 0.306 220 A C -0.308 177.213 177.584 -0.105 0.000 1.054 220 A CA 0.009 51.955 52.037 -0.152 0.000 0.724 220 A CB 1.522 20.447 19.000 -0.125 0.000 1.267 220 A HN 2.473 nan 8.150 nan 0.000 0.418 221 A N 1.525 124.265 122.820 -0.134 0.000 2.414 221 A HA 0.816 5.136 4.320 0.000 0.000 0.306 221 A C -1.017 176.502 177.584 -0.109 0.000 1.054 221 A CA -0.413 51.561 52.037 -0.104 0.000 0.724 221 A CB 0.932 19.878 19.000 -0.091 0.000 1.267 221 A HN 0.899 nan 8.150 nan 0.000 0.418 222 L N 1.816 122.973 121.223 -0.110 0.000 2.309 222 L HA 0.644 4.984 4.340 0.000 0.000 0.261 222 L C -0.940 175.821 176.870 -0.181 0.000 1.021 222 L CA -0.954 53.813 54.840 -0.121 0.000 0.823 222 L CB 1.834 43.829 42.059 -0.107 0.000 1.366 222 L HN 0.450 nan 8.230 nan 0.000 0.423 223 I N 2.221 122.646 120.570 -0.241 0.000 2.389 223 I HA 0.442 4.612 4.170 0.000 0.000 0.288 223 I C -0.388 175.532 176.117 -0.328 0.000 0.999 223 I CA -0.471 60.574 61.300 -0.426 0.000 1.129 223 I CB 1.845 39.356 38.000 -0.815 0.000 1.288 223 I HN 0.180 nan 8.210 nan 0.000 0.444 224 V N 5.093 124.837 119.914 -0.284 0.000 2.555 224 V HA 0.959 5.079 4.120 0.000 0.000 0.302 224 V C 0.306 176.289 176.094 -0.186 0.000 1.038 224 V CA -0.410 61.775 62.300 -0.191 0.000 0.887 224 V CB 1.971 33.704 31.823 -0.150 0.000 0.991 224 V HN 0.962 nan 8.190 nan 0.000 0.434 225 G N 2.003 110.729 108.800 -0.123 0.000 2.673 225 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 225 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 225 G C -1.268 173.609 174.900 -0.037 0.000 1.450 225 G CA -0.440 44.612 45.100 -0.079 0.000 0.837 225 G HN 0.568 nan 8.290 nan 0.000 0.505 226 S N 0.182 115.867 115.700 -0.024 0.000 2.654 226 S HA 0.557 5.027 4.470 0.000 0.000 0.283 226 S C -0.511 174.098 174.600 0.015 0.000 1.180 226 S CA -0.311 57.885 58.200 -0.008 0.000 1.021 226 S CB 1.046 64.238 63.200 -0.015 0.000 1.018 226 S HN 0.703 nan 8.310 nan 0.000 0.532 227 D N 1.276 121.687 120.400 0.018 0.000 2.812 227 D HA -0.094 4.546 4.640 0.000 0.000 0.237 227 D C -2.487 173.836 176.300 0.039 0.000 1.162 227 D CA 0.125 54.140 54.000 0.025 0.000 0.740 227 D CB -1.467 39.348 40.800 0.024 0.000 1.000 227 D HN 0.261 nan 8.370 nan 0.000 0.416 228 P HA 0.051 nan 4.420 nan 0.000 0.267 228 P C 0.259 177.589 177.300 0.049 0.000 1.200 228 P CA -0.390 62.746 63.100 0.060 0.000 0.772 228 P CB 0.718 32.449 31.700 0.051 0.000 0.855 229 V N 5.418 125.367 119.914 0.058 0.000 2.415 229 V HA 0.118 4.239 4.120 0.000 0.000 0.267 229 V C -1.727 174.378 176.094 0.019 0.000 1.042 229 V CA -1.436 60.883 62.300 0.032 0.000 1.000 229 V CB 0.119 31.958 31.823 0.026 0.000 1.015 229 V HN 0.585 nan 8.190 nan 0.000 0.478 230 P HA 0.024 nan 4.420 nan 0.000 0.261 230 P C 0.373 177.671 177.300 -0.005 0.000 1.183 230 P CA 0.378 63.479 63.100 0.002 0.000 0.761 230 P CB 0.239 31.939 31.700 -0.001 0.000 0.785 231 E N 0.937 121.132 120.200 -0.008 0.000 3.065 231 E HA -0.221 4.129 4.350 0.000 0.000 0.277 231 E C 0.587 177.176 176.600 -0.019 0.000 1.008 231 E CA 0.394 56.786 56.400 -0.014 0.000 0.864 231 E CB -1.001 28.690 29.700 -0.016 0.000 1.439 231 E HN 0.400 nan 8.360 nan 0.000 0.445 232 I N -0.264 120.295 120.570 -0.018 0.000 3.739 232 I HA 0.149 4.319 4.170 0.000 0.000 0.272 232 I C 0.983 177.083 176.117 -0.027 0.000 1.167 232 I CA 0.710 61.989 61.300 -0.036 0.000 1.386 232 I CB -0.209 37.765 38.000 -0.043 0.000 1.490 232 I HN 0.011 nan 8.210 nan 0.000 0.452 233 E N 1.675 121.885 120.200 0.016 0.000 2.250 233 E HA 0.282 4.632 4.350 0.000 0.000 0.269 233 E C -0.062 176.575 176.600 0.061 0.000 1.018 233 E CA -0.445 56.004 56.400 0.082 0.000 0.873 233 E CB 1.812 31.608 29.700 0.161 0.000 1.134 233 E HN -0.051 nan 8.360 nan 0.000 0.403 234 K N 3.092 123.541 120.400 0.082 0.000 2.575 234 K HA 0.302 4.622 4.320 0.000 0.000 0.236 234 K C -2.690 173.916 176.600 0.010 0.000 0.976 234 K CA -2.133 54.171 56.287 0.027 0.000 0.985 234 K CB 1.124 33.632 32.500 0.013 0.000 1.198 234 K HN 0.188 nan 8.250 nan 0.000 0.464 235 P HA 0.008 nan 4.420 nan 0.000 0.265 235 P C 0.122 177.362 177.300 -0.099 0.000 1.187 235 P CA 0.223 63.302 63.100 -0.035 0.000 0.766 235 P CB 0.723 32.401 31.700 -0.036 0.000 0.820 236 I N 0.422 120.915 120.570 -0.129 0.000 3.673 236 I HA 0.184 4.354 4.170 0.000 0.000 0.281 236 I C 0.236 175.981 176.117 -0.620 0.000 1.182 236 I CA 0.574 61.683 61.300 -0.319 0.000 1.391 236 I CB 0.166 38.050 38.000 -0.194 0.000 1.383 236 I HN 0.160 nan 8.210 nan 0.000 0.456 237 F N 0.451 120.383 119.950 -0.029 0.000 2.613 237 F HA 0.451 4.978 4.527 0.000 0.000 0.310 237 F C -0.420 175.381 175.800 0.001 0.000 1.085 237 F CA -0.842 57.157 58.000 -0.001 0.000 0.945 237 F CB 1.617 40.643 39.000 0.043 0.000 1.298 237 F HN -0.218 nan 8.300 nan 0.000 0.455 238 E N 1.917 122.251 120.200 0.223 0.000 2.195 238 E HA 0.520 4.870 4.350 0.000 0.000 0.271 238 E C -1.035 175.645 176.600 0.133 0.000 0.923 238 E CA -0.843 55.628 56.400 0.119 0.000 0.790 238 E CB 2.258 31.992 29.700 0.057 0.000 1.155 238 E HN 0.468 nan 8.360 nan 0.000 0.402 239 M N 2.546 122.198 119.600 0.086 0.000 2.188 239 M HA 0.172 4.652 4.480 0.000 0.000 0.357 239 M C 0.261 176.616 176.300 0.093 0.000 1.204 239 M CA -0.199 55.142 55.300 0.069 0.000 1.095 239 M CB 1.421 34.029 32.600 0.012 0.000 1.604 239 M HN 0.404 nan 8.290 nan 0.000 0.464 240 V N 2.546 122.545 119.914 0.141 0.000 3.151 240 V HA 0.218 4.338 4.120 0.000 0.000 0.241 240 V C -0.457 175.760 176.094 0.206 0.000 1.173 240 V CA 0.317 62.730 62.300 0.189 0.000 1.154 240 V CB 0.522 32.534 31.823 0.316 0.000 0.898 240 V HN 0.906 nan 8.190 nan 0.000 0.473 241 W N -0.028 121.226 121.300 -0.076 0.000 3.275 241 W HA 0.537 5.197 4.660 0.000 0.000 0.306 241 W C -0.953 175.477 176.519 -0.149 0.000 1.259 241 W CA 0.075 57.347 57.345 -0.121 0.000 1.194 241 W CB 1.431 30.784 29.460 -0.178 0.000 1.375 241 W HN 0.029 nan 8.180 nan 0.000 0.564 242 T N 1.275 115.435 114.554 -0.656 0.000 2.864 242 T HA 0.936 5.286 4.350 0.000 0.000 0.299 242 T C -0.987 172.987 174.700 -1.210 0.000 1.166 242 T CA -0.348 61.369 62.100 -0.639 0.000 1.007 242 T CB 1.634 70.275 68.868 -0.377 0.000 1.219 242 T HN 1.474 nan 8.240 nan 0.000 0.506 243 A N 0.728 123.119 122.820 -0.714 0.000 2.608 243 A HA 0.784 5.104 4.320 0.000 0.000 0.292 243 A C -1.514 175.932 177.584 -0.230 0.000 1.066 243 A CA -0.809 50.910 52.037 -0.529 0.000 0.676 243 A CB 1.929 20.681 19.000 -0.414 0.000 1.277 243 A HN 1.003 nan 8.150 nan 0.000 0.413 244 Q N 0.625 120.320 119.800 -0.176 0.000 2.305 244 Q HA 0.668 5.008 4.340 0.000 0.000 0.271 244 Q C -1.344 174.596 176.000 -0.099 0.000 1.046 244 Q CA -0.271 55.451 55.803 -0.135 0.000 0.798 244 Q CB 2.307 30.948 28.738 -0.160 0.000 1.286 244 Q HN 0.914 nan 8.270 nan 0.000 0.435 245 T N 2.799 117.307 114.554 -0.077 0.000 2.841 245 T HA 0.642 4.992 4.350 0.000 0.000 0.296 245 T C -1.301 173.362 174.700 -0.061 0.000 1.166 245 T CA -0.473 61.598 62.100 -0.049 0.000 1.007 245 T CB 1.115 69.984 68.868 0.001 0.000 1.253 245 T HN 0.547 nan 8.240 nan 0.000 0.511 246 I N 2.610 123.157 120.570 -0.039 0.000 2.355 246 I HA 0.551 4.721 4.170 0.000 0.000 0.288 246 I C 0.618 176.732 176.117 -0.005 0.000 0.999 246 I CA -0.918 60.365 61.300 -0.028 0.000 1.163 246 I CB 1.464 39.451 38.000 -0.021 0.000 1.316 246 I HN 0.763 nan 8.210 nan 0.000 0.454 247 A N 9.234 132.056 122.820 0.003 0.000 2.462 247 A HA 0.453 4.773 4.320 0.000 0.000 0.243 247 A C -2.262 175.326 177.584 0.007 0.000 1.076 247 A CA -0.896 51.144 52.037 0.006 0.000 0.773 247 A CB -0.454 18.548 19.000 0.003 0.000 1.010 247 A HN 0.429 nan 8.150 nan 0.000 0.493 248 P HA 0.163 nan 4.420 nan 0.000 0.274 248 P C -0.617 176.687 177.300 0.006 0.000 1.237 248 P CA 0.024 63.128 63.100 0.007 0.000 0.793 248 P CB 0.392 32.096 31.700 0.007 0.000 0.977 249 D N -0.579 119.826 120.400 0.008 0.000 2.837 249 D HA -0.125 4.515 4.640 0.000 0.000 0.230 249 D C 0.344 176.649 176.300 0.009 0.000 1.152 249 D CA 1.582 55.586 54.000 0.007 0.000 0.736 249 D CB -1.735 39.067 40.800 0.003 0.000 1.084 249 D HN 0.563 nan 8.370 nan 0.000 0.429 250 S N -1.552 114.157 115.700 0.014 0.000 2.819 250 S HA 0.126 4.596 4.470 0.000 0.000 0.249 250 S C 0.323 174.941 174.600 0.029 0.000 1.030 250 S CA -0.545 57.667 58.200 0.020 0.000 1.052 250 S CB 1.072 64.285 63.200 0.023 0.000 1.017 250 S HN 0.256 nan 8.310 nan 0.000 0.576 251 E N 1.282 121.498 120.200 0.026 0.000 2.465 251 E HA 0.359 4.709 4.350 0.000 0.000 0.260 251 E C 1.223 177.844 176.600 0.035 0.000 0.980 251 E CA 1.081 57.501 56.400 0.034 0.000 0.927 251 E CB -0.087 29.630 29.700 0.028 0.000 0.934 251 E HN 0.639 nan 8.360 nan 0.000 0.459 252 G N 2.910 111.739 108.800 0.049 0.000 2.162 252 G HA2 -0.401 3.559 3.960 0.000 0.000 0.260 252 G HA3 -0.401 3.559 3.960 0.000 0.000 0.260 252 G C 0.924 175.845 174.900 0.034 0.000 0.976 252 G CA 0.727 45.853 45.100 0.044 0.000 0.655 252 G HN 0.763 nan 8.290 nan 0.000 0.533 253 A N -0.601 122.245 122.820 0.043 0.000 1.883 253 A HA 0.371 4.691 4.320 0.000 0.000 0.217 253 A C 1.206 178.809 177.584 0.032 0.000 1.186 253 A CA 1.656 53.715 52.037 0.037 0.000 0.624 253 A CB -0.067 18.964 19.000 0.052 0.000 0.822 253 A HN 1.030 nan 8.150 nan 0.000 0.444 254 I N 0.315 120.929 120.570 0.075 0.000 2.447 254 I HA 0.345 4.515 4.170 0.000 0.000 0.287 254 I C -1.674 174.497 176.117 0.089 0.000 1.023 254 I CA -0.623 60.722 61.300 0.075 0.000 1.083 254 I CB 2.084 40.235 38.000 0.251 0.000 1.245 254 I HN 0.125 nan 8.210 nan 0.000 0.434 255 D N 6.128 126.495 120.400 -0.056 0.000 2.671 255 D HA 0.564 5.204 4.640 0.000 0.000 0.232 255 D C -1.190 175.020 176.300 -0.151 0.000 1.114 255 D CA -0.285 53.701 54.000 -0.023 0.000 0.858 255 D CB 2.948 43.698 40.800 -0.083 0.000 1.544 255 D HN 0.089 nan 8.370 nan 0.000 0.471 256 F N 0.750 120.608 119.950 -0.154 0.000 2.547 256 F HA 0.284 4.811 4.527 0.000 0.000 0.316 256 F C 0.156 175.811 175.800 -0.242 0.000 1.121 256 F CA -0.664 57.255 58.000 -0.134 0.000 0.911 256 F CB 1.793 40.796 39.000 0.005 0.000 1.179 256 F HN 0.129 nan 8.300 nan 0.000 0.443 257 H N 3.059 122.307 119.070 0.296 0.000 2.495 257 H HA 0.420 4.976 4.556 0.000 0.000 0.348 257 H C -1.112 174.291 175.328 0.125 0.000 1.113 257 H CA -0.971 55.190 56.048 0.187 0.000 1.195 257 H CB 2.721 32.581 29.762 0.164 0.000 1.521 257 H HN 0.483 nan 8.280 nan 0.000 0.509 258 L N 4.428 125.769 121.223 0.197 0.000 2.261 258 L HA 0.281 4.621 4.340 0.000 0.000 0.289 258 L C -0.179 176.737 176.870 0.076 0.000 1.059 258 L CA -0.089 54.809 54.840 0.096 0.000 0.816 258 L CB -0.260 41.819 42.059 0.034 0.000 1.191 258 L HN 0.455 nan 8.230 nan 0.000 0.431 259 R N 2.904 123.440 120.500 0.061 0.000 3.076 259 R HA 0.358 4.698 4.340 0.000 0.000 0.239 259 R C 0.673 176.980 176.300 0.012 0.000 1.392 259 R CA -0.725 55.397 56.100 0.037 0.000 1.044 259 R CB 0.398 30.724 30.300 0.044 0.000 1.389 259 R HN 0.532 nan 8.270 nan 0.000 0.498 260 E N 0.690 120.892 120.200 0.002 0.000 2.268 260 E HA -0.038 4.312 4.350 0.000 0.000 0.195 260 E C 0.848 177.443 176.600 -0.008 0.000 0.995 260 E CA 1.262 57.659 56.400 -0.005 0.000 0.836 260 E CB 0.136 29.832 29.700 -0.006 0.000 0.763 260 E HN 0.544 nan 8.360 nan 0.000 0.491 261 A N 0.806 123.616 122.820 -0.016 0.000 2.370 261 A HA 0.441 4.761 4.320 0.000 0.000 0.238 261 A C 0.880 178.451 177.584 -0.022 0.000 1.289 261 A CA 0.591 52.608 52.037 -0.032 0.000 0.885 261 A CB -0.244 18.710 19.000 -0.076 0.000 0.961 261 A HN 0.255 nan 8.150 nan 0.000 0.499 262 G N -1.087 107.713 108.800 -0.000 0.000 2.582 262 G HA2 0.050 4.011 3.960 0.000 0.000 0.222 262 G HA3 0.050 4.011 3.960 0.000 0.000 0.222 262 G C -0.586 174.331 174.900 0.029 0.000 1.311 262 G CA -0.278 44.830 45.100 0.014 0.000 0.915 262 G HN 1.076 nan 8.290 nan 0.000 0.528 263 L N 1.890 123.138 121.223 0.043 0.000 2.268 263 L HA 0.621 4.961 4.340 0.000 0.000 0.289 263 L C 1.453 178.387 176.870 0.106 0.000 1.064 263 L CA 0.540 55.431 54.840 0.086 0.000 0.824 263 L CB 0.353 42.450 42.059 0.064 0.000 1.202 263 L HN 1.168 nan 8.230 nan 0.000 0.433 264 T N 1.820 116.426 114.554 0.087 0.000 2.904 264 T HA 0.449 4.799 4.350 0.000 0.000 0.290 264 T C -0.406 174.218 174.700 -0.126 0.000 1.018 264 T CA -0.465 61.611 62.100 -0.040 0.000 1.075 264 T CB 0.950 69.793 68.868 -0.042 0.000 0.986 264 T HN 0.390 nan 8.240 nan 0.000 0.523 265 F N 2.221 121.835 119.950 -0.561 0.000 2.529 265 F HA 0.526 5.053 4.527 0.000 0.000 0.320 265 F C -0.888 174.431 175.800 -0.802 0.000 1.118 265 F CA -0.970 56.589 58.000 -0.735 0.000 0.915 265 F CB 1.459 40.203 39.000 -0.427 0.000 1.161 265 F HN 0.726 nan 8.300 nan 0.000 0.445 266 H N 6.681 125.144 119.070 -1.013 0.000 2.717 266 H HA 0.515 5.071 4.556 0.000 0.000 0.366 266 H C -1.300 173.549 175.328 -0.799 0.000 1.132 266 H CA -0.893 54.719 56.048 -0.726 0.000 1.180 266 H CB 2.621 32.196 29.762 -0.311 0.000 1.678 266 H HN 0.603 nan 8.280 nan 0.000 0.537 267 L N 3.625 124.583 121.223 -0.441 0.000 2.342 267 L HA 0.271 4.611 4.340 0.000 0.000 0.276 267 L C 0.707 177.515 176.870 -0.103 0.000 0.997 267 L CA -0.230 54.453 54.840 -0.261 0.000 0.838 267 L CB 1.392 43.324 42.059 -0.212 0.000 1.224 267 L HN 0.468 nan 8.230 nan 0.000 0.416 268 L N 1.946 123.134 121.223 -0.058 0.000 2.638 268 L HA 0.302 4.642 4.340 0.000 0.000 0.232 268 L C 0.535 177.396 176.870 -0.015 0.000 1.099 268 L CA 0.277 55.100 54.840 -0.028 0.000 0.883 268 L CB 0.116 42.163 42.059 -0.019 0.000 1.136 268 L HN 0.527 nan 8.230 nan 0.000 0.492 269 K N -0.396 119.998 120.400 -0.010 0.000 2.372 269 K HA 0.271 4.591 4.320 0.000 0.000 0.251 269 K C -1.127 175.472 176.600 -0.001 0.000 1.055 269 K CA -0.954 55.331 56.287 -0.003 0.000 0.879 269 K CB 1.712 34.214 32.500 0.004 0.000 1.384 269 K HN -0.307 nan 8.250 nan 0.000 0.465 270 D N 1.583 121.981 120.400 -0.004 0.000 2.402 270 D HA 0.072 4.712 4.640 0.000 0.000 0.235 270 D C 0.715 177.009 176.300 -0.010 0.000 1.226 270 D CA -0.035 53.961 54.000 -0.007 0.000 0.918 270 D CB 0.640 41.433 40.800 -0.013 0.000 1.043 270 D HN 0.253 nan 8.370 nan 0.000 0.506 271 V N 5.800 125.715 119.914 0.001 0.000 2.255 271 V HA -0.151 3.969 4.120 0.000 0.000 0.247 271 V C -0.663 175.398 176.094 -0.055 0.000 1.051 271 V CA 1.560 63.858 62.300 -0.004 0.000 1.018 271 V CB -1.242 30.610 31.823 0.048 0.000 0.641 271 V HN 0.535 nan 8.190 nan 0.000 0.445 272 P HA -0.154 nan 4.420 nan 0.000 0.216 272 P C 1.659 178.904 177.300 -0.093 0.000 1.153 272 P CA 2.011 65.058 63.100 -0.088 0.000 0.858 272 P CB -0.320 31.347 31.700 -0.055 0.000 0.789 273 G N -0.830 107.933 108.800 -0.062 0.000 2.403 273 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 273 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 273 G C 1.508 176.372 174.900 -0.061 0.000 1.154 273 G CA 0.393 45.461 45.100 -0.054 0.000 0.784 273 G HN 0.227 nan 8.290 nan 0.000 0.538 274 I N 0.398 120.932 120.570 -0.059 0.000 2.202 274 I HA -0.135 4.035 4.170 0.000 0.000 0.242 274 I C 2.749 178.807 176.117 -0.098 0.000 1.091 274 I CA 0.464 61.730 61.300 -0.057 0.000 1.368 274 I CB -0.208 37.772 38.000 -0.035 0.000 1.058 274 I HN 0.011 nan 8.210 nan 0.000 0.410 275 V N 0.816 120.631 119.914 -0.166 0.000 2.295 275 V HA -0.265 3.855 4.120 0.000 0.000 0.246 275 V C 2.647 178.601 176.094 -0.233 0.000 1.049 275 V CA 2.266 64.391 62.300 -0.291 0.000 1.024 275 V CB -0.802 30.668 31.823 -0.588 0.000 0.648 275 V HN 0.610 nan 8.190 nan 0.000 0.447 276 S N -0.367 115.227 115.700 -0.177 0.000 2.423 276 S HA -0.179 4.291 4.470 0.000 0.000 0.231 276 S C 1.922 176.477 174.600 -0.074 0.000 1.014 276 S CA 1.138 59.266 58.200 -0.120 0.000 0.965 276 S CB -0.401 62.741 63.200 -0.097 0.000 0.785 276 S HN 0.588 nan 8.310 nan 0.000 0.495 277 K N 1.159 121.521 120.400 -0.063 0.000 2.211 277 K HA 0.119 4.439 4.320 0.000 0.000 0.203 277 K C 0.983 177.567 176.600 -0.028 0.000 1.050 277 K CA 0.939 57.204 56.287 -0.036 0.000 0.945 277 K CB -0.135 32.348 32.500 -0.029 0.000 0.732 277 K HN 0.422 nan 8.250 nan 0.000 0.451 278 N N 0.363 119.035 118.700 -0.046 0.000 2.187 278 N HA 0.010 4.750 4.740 0.000 0.000 0.212 278 N C 1.144 176.629 175.510 -0.041 0.000 1.152 278 N CA 0.168 53.200 53.050 -0.031 0.000 0.872 278 N CB 0.589 39.059 38.487 -0.029 0.000 1.025 278 N HN 0.067 nan 8.380 nan 0.000 0.514 279 I N 0.883 121.408 120.570 -0.075 0.000 2.617 279 I HA -0.067 4.103 4.170 0.000 0.000 0.256 279 I C 1.863 177.961 176.117 -0.032 0.000 1.167 279 I CA 1.314 62.542 61.300 -0.120 0.000 1.469 279 I CB -0.096 37.808 38.000 -0.161 0.000 1.098 279 I HN -0.079 nan 8.210 nan 0.000 0.436 280 T N 0.463 115.023 114.554 0.010 0.000 2.777 280 T HA -0.192 4.158 4.350 0.000 0.000 0.266 280 T C 1.964 176.699 174.700 0.059 0.000 1.040 280 T CA 1.427 63.556 62.100 0.049 0.000 1.141 280 T CB -0.175 68.746 68.868 0.090 0.000 0.868 280 T HN 0.298 nan 8.240 nan 0.000 0.444 281 K N 1.007 121.438 120.400 0.052 0.000 2.063 281 K HA -0.094 4.226 4.320 0.000 0.000 0.208 281 K C 2.481 179.128 176.600 0.078 0.000 1.048 281 K CA 1.355 57.678 56.287 0.060 0.000 0.928 281 K CB -0.310 32.218 32.500 0.047 0.000 0.713 281 K HN 0.285 nan 8.250 nan 0.000 0.442 282 A N 1.254 124.131 122.820 0.095 0.000 1.902 282 A HA -0.125 4.195 4.320 0.000 0.000 0.217 282 A C 2.133 179.825 177.584 0.180 0.000 1.181 282 A CA 1.225 53.368 52.037 0.177 0.000 0.623 282 A CB -0.543 18.610 19.000 0.255 0.000 0.818 282 A HN 0.317 nan 8.150 nan 0.000 0.443 283 L N -0.161 121.143 121.223 0.134 0.000 2.046 283 L HA -0.163 4.177 4.340 0.000 0.000 0.208 283 L C 2.757 179.686 176.870 0.099 0.000 1.077 283 L CA 1.526 56.401 54.840 0.058 0.000 0.747 283 L CB -0.576 41.227 42.059 -0.426 0.000 0.896 283 L HN 0.469 nan 8.230 nan 0.000 0.432 284 V N -1.727 118.245 119.914 0.097 0.000 2.358 284 V HA -0.269 3.851 4.120 0.000 0.000 0.246 284 V C 2.209 178.292 176.094 -0.017 0.000 1.047 284 V CA 2.078 64.444 62.300 0.110 0.000 1.035 284 V CB -0.540 31.349 31.823 0.110 0.000 0.658 284 V HN 0.568 nan 8.190 nan 0.000 0.452 285 E N 0.764 120.941 120.200 -0.037 0.000 2.085 285 E HA -0.202 4.148 4.350 0.000 0.000 0.194 285 E C 2.135 178.420 176.600 -0.524 0.000 0.994 285 E CA 1.861 58.188 56.400 -0.122 0.000 0.801 285 E CB -0.453 29.291 29.700 0.073 0.000 0.743 285 E HN 0.763 nan 8.360 nan 0.000 0.453 286 A N -0.347 122.080 122.820 -0.655 0.000 1.874 286 A HA -0.041 4.280 4.320 0.000 0.000 0.214 286 A C 1.721 178.592 177.584 -1.189 0.000 1.189 286 A CA 0.970 52.201 52.037 -1.344 0.000 0.615 286 A CB -0.439 17.961 19.000 -1.001 0.000 0.830 286 A HN 0.346 nan 8.150 nan 0.000 0.443 287 F N -0.830 118.884 119.950 -0.394 0.000 2.656 287 F HA 0.181 4.708 4.527 0.000 0.000 0.291 287 F C 2.073 177.725 175.800 -0.245 0.000 1.122 287 F CA 0.804 58.626 58.000 -0.297 0.000 1.427 287 F CB 0.005 38.950 39.000 -0.092 0.000 1.125 287 F HN 0.256 nan 8.300 nan 0.000 0.583 288 E N 1.221 121.380 120.200 -0.069 0.000 2.110 288 E HA -0.132 4.218 4.350 0.000 0.000 0.193 288 E C -0.799 175.720 176.600 -0.134 0.000 0.988 288 E CA 1.300 57.660 56.400 -0.066 0.000 0.804 288 E CB -1.079 28.601 29.700 -0.035 0.000 0.745 288 E HN 0.139 nan 8.360 nan 0.000 0.458 289 P HA -0.055 nan 4.420 nan 0.000 0.230 289 P C 0.509 177.663 177.300 -0.242 0.000 1.158 289 P CA 0.930 63.892 63.100 -0.230 0.000 0.769 289 P CB 0.112 31.632 31.700 -0.300 0.000 0.807 290 L N -2.593 118.456 121.223 -0.289 0.000 2.607 290 L HA 0.319 4.659 4.340 0.000 0.000 0.228 290 L C 1.339 178.084 176.870 -0.208 0.000 1.123 290 L CA 0.479 55.123 54.840 -0.327 0.000 0.890 290 L CB -0.720 41.010 42.059 -0.550 0.000 1.103 290 L HN 0.076 nan 8.230 nan 0.000 0.468 291 G N 2.116 110.838 108.800 -0.131 0.000 2.147 291 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 291 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 291 G C -0.011 174.847 174.900 -0.070 0.000 1.005 291 G CA 0.532 45.583 45.100 -0.082 0.000 0.713 291 G HN 0.414 nan 8.290 nan 0.000 0.515 292 I N -1.002 119.537 120.570 -0.053 0.000 2.406 292 I HA 0.798 4.968 4.170 0.000 0.000 0.290 292 I C 0.650 176.742 176.117 -0.040 0.000 0.999 292 I CA 0.102 61.369 61.300 -0.056 0.000 1.124 292 I CB 2.130 40.076 38.000 -0.091 0.000 1.289 292 I HN 0.309 nan 8.210 nan 0.000 0.441 293 S N 2.212 117.810 115.700 -0.170 0.000 2.649 293 S HA 0.226 4.696 4.470 0.000 0.000 0.246 293 S C 0.211 174.383 174.600 -0.714 0.000 1.057 293 S CA -0.156 57.830 58.200 -0.356 0.000 1.051 293 S CB -0.273 62.804 63.200 -0.205 0.000 1.018 293 S HN 0.738 nan 8.310 nan 0.000 0.569 294 D N 1.398 121.531 120.400 -0.445 0.000 2.393 294 D HA 0.222 4.862 4.640 0.000 0.000 0.232 294 D C -0.198 175.931 176.300 -0.284 0.000 1.192 294 D CA -0.594 53.191 54.000 -0.359 0.000 0.882 294 D CB 0.215 40.923 40.800 -0.152 0.000 1.038 294 D HN 0.198 nan 8.370 nan 0.000 0.499 295 Y N 2.182 122.504 120.300 0.037 0.000 2.578 295 Y HA 0.096 4.646 4.550 0.000 0.000 0.297 295 Y C 1.663 177.703 175.900 0.233 0.000 1.176 295 Y CA -0.063 58.117 58.100 0.133 0.000 1.315 295 Y CB -0.322 38.309 38.460 0.285 0.000 1.031 295 Y HN 0.434 nan 8.280 nan 0.000 0.524 296 N N -0.802 118.009 118.700 0.185 0.000 2.373 296 N HA -0.058 4.682 4.740 0.000 0.000 0.181 296 N C 1.600 177.203 175.510 0.154 0.000 1.082 296 N CA 0.900 54.044 53.050 0.158 0.000 0.885 296 N CB 0.086 38.616 38.487 0.071 0.000 0.977 296 N HN 0.330 nan 8.380 nan 0.000 0.462 297 S N 0.301 116.069 115.700 0.113 0.000 2.593 297 S HA 0.130 4.600 4.470 0.000 0.000 0.217 297 S C 0.834 175.516 174.600 0.136 0.000 0.966 297 S CA -0.523 57.739 58.200 0.103 0.000 0.914 297 S CB -0.503 62.727 63.200 0.050 0.000 0.776 297 S HN 0.290 nan 8.310 nan 0.000 0.523 298 I N -1.444 119.209 120.570 0.138 0.000 2.797 298 I HA 0.794 4.964 4.170 0.000 0.000 0.307 298 I C -0.401 175.849 176.117 0.222 0.000 1.033 298 I CA -1.834 59.513 61.300 0.079 0.000 1.071 298 I CB 1.424 39.267 38.000 -0.261 0.000 1.255 298 I HN 0.070 nan 8.210 nan 0.000 0.445 299 F N 0.895 120.942 119.950 0.162 0.000 2.377 299 F HA 0.713 5.240 4.527 0.000 0.000 0.328 299 F C -1.228 174.675 175.800 0.171 0.000 1.094 299 F CA -0.858 57.273 58.000 0.220 0.000 1.093 299 F CB 0.462 39.575 39.000 0.189 0.000 1.214 299 F HN 0.439 nan 8.300 nan 0.000 0.518 300 W N 3.246 124.697 121.300 0.251 0.000 2.702 300 W HA 0.704 5.364 4.660 0.000 0.000 0.331 300 W C -1.551 175.072 176.519 0.174 0.000 1.049 300 W CA -0.661 56.775 57.345 0.150 0.000 1.230 300 W CB 2.060 31.616 29.460 0.161 0.000 1.408 300 W HN 0.308 nan 8.180 nan 0.000 0.492 301 I N 3.504 124.246 120.570 0.286 0.000 2.478 301 I HA 0.633 4.803 4.170 0.000 0.000 0.287 301 I C -0.314 175.969 176.117 0.277 0.000 1.042 301 I CA -0.617 60.821 61.300 0.230 0.000 1.067 301 I CB 1.626 39.675 38.000 0.081 0.000 1.233 301 I HN 0.415 nan 8.210 nan 0.000 0.431 302 A N 3.930 126.953 122.820 0.339 0.000 2.374 302 A HA 0.598 4.918 4.320 0.000 0.000 0.305 302 A C -1.018 176.719 177.584 0.256 0.000 1.053 302 A CA -0.669 51.592 52.037 0.373 0.000 0.726 302 A CB 0.573 19.937 19.000 0.607 0.000 1.229 302 A HN 0.755 nan 8.150 nan 0.000 0.431 303 H N 3.969 123.054 119.070 0.024 0.000 3.046 303 H HA 0.273 4.829 4.556 0.000 0.000 0.303 303 H C -2.004 173.504 175.328 0.300 0.000 1.002 303 H CA -0.772 55.340 56.048 0.107 0.000 1.460 303 H CB 0.770 30.543 29.762 0.018 0.000 1.493 303 H HN 0.318 nan 8.280 nan 0.000 0.559 304 P HA 0.106 nan 4.420 nan 0.000 0.219 304 P C 0.991 178.153 177.300 -0.230 0.000 1.832 304 P CA 0.061 63.074 63.100 -0.145 0.000 1.014 304 P CB 0.277 31.916 31.700 -0.103 0.000 1.939 305 G N 1.482 110.276 108.800 -0.009 0.000 2.469 305 G HA2 -0.032 3.929 3.960 0.000 0.000 0.219 305 G HA3 -0.032 3.929 3.960 0.000 0.000 0.219 305 G C 0.707 175.608 174.900 0.001 0.000 1.150 305 G CA 0.740 45.929 45.100 0.148 0.000 0.763 305 G HN 0.624 nan 8.290 nan 0.000 0.561 306 G N -1.945 106.855 108.800 0.000 0.000 2.646 306 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 306 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 306 G C -2.070 172.819 174.900 -0.020 0.000 1.445 306 G CA -0.053 45.024 45.100 -0.037 0.000 0.814 306 G HN -0.125 nan 8.290 nan 0.000 0.495 307 P HA -0.098 nan 4.420 nan 0.000 0.219 307 P C 1.794 179.083 177.300 -0.020 0.000 1.146 307 P CA 1.599 64.686 63.100 -0.022 0.000 0.808 307 P CB 0.282 31.963 31.700 -0.032 0.000 0.779 308 A N 0.009 122.815 122.820 -0.023 0.000 1.969 308 A HA -0.114 4.207 4.320 0.000 0.000 0.218 308 A C 2.350 179.912 177.584 -0.037 0.000 1.169 308 A CA 0.983 53.004 52.037 -0.028 0.000 0.635 308 A CB -1.423 17.563 19.000 -0.024 0.000 0.810 308 A HN 0.123 nan 8.150 nan 0.000 0.445 309 I N -0.210 120.339 120.570 -0.035 0.000 2.163 309 I HA -0.287 3.884 4.170 0.000 0.000 0.243 309 I C 2.370 178.456 176.117 -0.052 0.000 1.085 309 I CA 1.271 62.528 61.300 -0.072 0.000 1.347 309 I CB -0.367 37.600 38.000 -0.054 0.000 1.044 309 I HN 0.318 nan 8.210 nan 0.000 0.408 310 L N 0.115 121.337 121.223 -0.002 0.000 2.017 310 L HA -0.224 4.116 4.340 0.000 0.000 0.208 310 L C 2.227 179.075 176.870 -0.036 0.000 1.073 310 L CA 1.304 56.149 54.840 0.009 0.000 0.745 310 L CB -0.883 41.193 42.059 0.028 0.000 0.894 310 L HN 0.256 nan 8.230 nan 0.000 0.432 311 D N -0.089 120.289 120.400 -0.037 0.000 2.117 311 D HA -0.194 4.446 4.640 0.000 0.000 0.197 311 D C 2.312 178.578 176.300 -0.055 0.000 0.987 311 D CA 1.180 55.153 54.000 -0.046 0.000 0.829 311 D CB -0.168 40.610 40.800 -0.037 0.000 0.961 311 D HN 0.421 nan 8.370 nan 0.000 0.460 312 Q N 0.070 119.835 119.800 -0.058 0.000 2.123 312 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 312 Q C 2.374 178.331 176.000 -0.073 0.000 0.966 312 Q CA 0.476 56.242 55.803 -0.062 0.000 0.845 312 Q CB 0.203 28.903 28.738 -0.064 0.000 0.907 312 Q HN 0.123 nan 8.270 nan 0.000 0.439 313 V N 1.212 121.074 119.914 -0.087 0.000 2.295 313 V HA -0.282 3.839 4.120 0.000 0.000 0.246 313 V C 2.196 178.219 176.094 -0.120 0.000 1.049 313 V CA 2.099 64.344 62.300 -0.092 0.000 1.024 313 V CB -0.501 31.279 31.823 -0.072 0.000 0.648 313 V HN 0.421 nan 8.190 nan 0.000 0.447 314 E N -0.182 119.932 120.200 -0.142 0.000 2.049 314 E HA -0.321 4.029 4.350 0.000 0.000 0.198 314 E C 2.251 178.792 176.600 -0.098 0.000 1.007 314 E CA 1.991 58.295 56.400 -0.160 0.000 0.809 314 E CB -0.110 29.513 29.700 -0.128 0.000 0.749 314 E HN 0.702 nan 8.360 nan 0.000 0.450 315 Q N 0.260 120.019 119.800 -0.069 0.000 2.030 315 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 315 Q C 2.214 178.195 176.000 -0.031 0.000 0.986 315 Q CA 1.873 57.648 55.803 -0.045 0.000 0.843 315 Q CB -0.188 28.527 28.738 -0.038 0.000 0.904 315 Q HN 0.029 nan 8.270 nan 0.000 0.420 316 K N 1.073 121.455 120.400 -0.030 0.000 2.020 316 K HA -0.155 4.165 4.320 0.000 0.000 0.212 316 K C 1.585 178.196 176.600 0.019 0.000 1.050 316 K CA 1.491 57.773 56.287 -0.008 0.000 0.929 316 K CB -0.196 32.297 32.500 -0.011 0.000 0.714 316 K HN 0.170 nan 8.250 nan 0.000 0.443 317 L N -0.419 120.816 121.223 0.020 0.000 2.567 317 L HA 0.272 4.612 4.340 0.000 0.000 0.225 317 L C 0.520 177.420 176.870 0.049 0.000 1.119 317 L CA 0.232 55.120 54.840 0.080 0.000 0.871 317 L CB -0.190 41.944 42.059 0.126 0.000 1.036 317 L HN 0.362 nan 8.230 nan 0.000 0.459 318 A N 0.830 123.648 122.820 -0.003 0.000 2.800 318 A HA -0.192 4.128 4.320 0.000 0.000 0.292 318 A C 0.298 177.862 177.584 -0.033 0.000 1.474 318 A CA 0.243 52.270 52.037 -0.017 0.000 0.744 318 A CB -2.388 16.610 19.000 -0.003 0.000 1.044 318 A HN 0.297 nan 8.150 nan 0.000 0.489 319 L N 0.006 121.177 121.223 -0.087 0.000 2.456 319 L HA 0.129 4.469 4.340 0.000 0.000 0.272 319 L C 1.218 178.029 176.870 -0.098 0.000 1.189 319 L CA 0.132 54.886 54.840 -0.142 0.000 0.846 319 L CB 0.438 42.295 42.059 -0.337 0.000 1.111 319 L HN 0.433 nan 8.230 nan 0.000 0.475 320 K N 3.774 124.134 120.400 -0.067 0.000 2.436 320 K HA 0.020 4.340 4.320 0.000 0.000 0.275 320 K C -1.507 175.059 176.600 -0.056 0.000 0.999 320 K CA -1.205 55.057 56.287 -0.042 0.000 0.980 320 K CB 0.429 32.922 32.500 -0.013 0.000 0.919 320 K HN 0.319 nan 8.250 nan 0.000 0.484 321 P HA -0.197 nan 4.420 nan 0.000 0.217 321 P C 0.230 177.516 177.300 -0.023 0.000 1.148 321 P CA 1.327 64.405 63.100 -0.036 0.000 0.828 321 P CB 0.256 31.943 31.700 -0.022 0.000 0.783 322 E N -0.604 119.593 120.200 -0.005 0.000 2.268 322 E HA -0.148 4.202 4.350 0.000 0.000 0.195 322 E C 1.806 178.424 176.600 0.031 0.000 0.995 322 E CA 0.845 57.257 56.400 0.019 0.000 0.836 322 E CB -0.568 29.152 29.700 0.034 0.000 0.763 322 E HN 0.166 nan 8.360 nan 0.000 0.491 323 K N 0.043 120.440 120.400 -0.005 0.000 2.063 323 K HA -0.044 4.276 4.320 0.000 0.000 0.208 323 K C 1.489 178.117 176.600 0.047 0.000 1.048 323 K CA 1.000 57.290 56.287 0.006 0.000 0.928 323 K CB -0.155 32.225 32.500 -0.199 0.000 0.713 323 K HN 0.245 nan 8.250 nan 0.000 0.442 324 M N 1.356 120.948 119.600 -0.013 0.000 2.628 324 M HA 0.012 4.492 4.480 0.000 0.000 0.232 324 M C 0.740 177.086 176.300 0.076 0.000 1.128 324 M CA 0.292 55.620 55.300 0.046 0.000 1.040 324 M CB -0.835 31.762 32.600 -0.006 0.000 1.608 324 M HN 0.021 nan 8.290 nan 0.000 0.507 325 N N 1.967 120.711 118.700 0.074 0.000 2.018 325 N HA -0.149 4.591 4.740 0.000 0.000 0.196 325 N C 1.789 177.357 175.510 0.096 0.000 1.043 325 N CA 2.085 55.179 53.050 0.074 0.000 0.856 325 N CB -0.360 38.169 38.487 0.069 0.000 1.042 325 N HN 0.403 nan 8.380 nan 0.000 0.423 326 A N 0.117 123.012 122.820 0.124 0.000 1.902 326 A HA -0.134 4.186 4.320 0.000 0.000 0.217 326 A C 2.403 180.073 177.584 0.144 0.000 1.181 326 A CA 2.119 54.239 52.037 0.138 0.000 0.623 326 A CB -1.158 17.936 19.000 0.157 0.000 0.818 326 A HN 0.352 nan 8.150 nan 0.000 0.443 327 T N -0.208 114.436 114.554 0.151 0.000 2.622 327 T HA -0.167 4.183 4.350 0.000 0.000 0.266 327 T C 2.061 176.822 174.700 0.103 0.000 1.047 327 T CA 1.667 63.853 62.100 0.142 0.000 1.159 327 T CB -0.275 68.696 68.868 0.171 0.000 0.863 327 T HN 0.524 nan 8.240 nan 0.000 0.422 328 R N 0.647 121.197 120.500 0.083 0.000 2.105 328 R HA -0.108 4.232 4.340 0.000 0.000 0.239 328 R C 2.533 178.866 176.300 0.055 0.000 1.135 328 R CA 1.383 57.515 56.100 0.053 0.000 0.967 328 R CB -0.248 30.073 30.300 0.036 0.000 0.861 328 R HN 0.341 nan 8.270 nan 0.000 0.442 329 E N 0.797 121.042 120.200 0.076 0.000 2.077 329 E HA -0.126 4.224 4.350 0.000 0.000 0.193 329 E C 1.816 178.485 176.600 0.115 0.000 0.989 329 E CA 1.182 57.630 56.400 0.081 0.000 0.800 329 E CB -0.067 29.691 29.700 0.096 0.000 0.746 329 E HN 0.052 nan 8.360 nan 0.000 0.452 330 V N 0.591 120.606 119.914 0.167 0.000 2.358 330 V HA -0.182 3.938 4.120 0.000 0.000 0.246 330 V C 2.403 178.603 176.094 0.177 0.000 1.047 330 V CA 1.518 63.977 62.300 0.264 0.000 1.035 330 V CB -0.568 31.396 31.823 0.234 0.000 0.658 330 V HN 0.321 nan 8.190 nan 0.000 0.452 331 L N 0.365 121.637 121.223 0.081 0.000 2.042 331 L HA -0.147 4.193 4.340 0.000 0.000 0.210 331 L C 2.621 179.492 176.870 0.001 0.000 1.076 331 L CA 2.482 57.336 54.840 0.023 0.000 0.749 331 L CB -0.804 41.251 42.059 -0.007 0.000 0.893 331 L HN 0.355 nan 8.230 nan 0.000 0.432 332 S N -1.209 114.490 115.700 -0.002 0.000 2.383 332 S HA -0.141 4.329 4.470 0.000 0.000 0.227 332 S C 1.851 176.396 174.600 -0.092 0.000 1.026 332 S CA 1.261 59.436 58.200 -0.041 0.000 0.981 332 S CB -0.306 62.877 63.200 -0.028 0.000 0.818 332 S HN 0.579 nan 8.310 nan 0.000 0.472 333 E N -0.708 119.414 120.200 -0.129 0.000 2.318 333 E HA 0.107 4.457 4.350 0.000 0.000 0.193 333 E C 0.483 176.762 176.600 -0.535 0.000 0.998 333 E CA 0.656 56.840 56.400 -0.359 0.000 0.859 333 E CB 0.078 29.469 29.700 -0.516 0.000 0.812 333 E HN 0.755 nan 8.360 nan 0.000 0.492 334 Y N -1.062 119.252 120.300 0.022 0.000 2.476 334 Y HA 0.333 4.883 4.550 0.000 0.000 0.261 334 Y C 1.192 177.058 175.900 -0.058 0.000 1.077 334 Y CA 0.192 58.296 58.100 0.007 0.000 1.240 334 Y CB 0.778 39.140 38.460 -0.163 0.000 1.317 334 Y HN 0.026 nan 8.280 nan 0.000 0.540 335 G N 1.728 110.555 108.800 0.044 0.000 2.697 335 G HA2 -0.341 3.619 3.960 0.000 0.000 0.240 335 G HA3 -0.341 3.619 3.960 0.000 0.000 0.240 335 G C -0.434 174.464 174.900 -0.003 0.000 1.346 335 G CA -0.238 44.854 45.100 -0.013 0.000 0.887 335 G HN 0.325 nan 8.290 nan 0.000 0.569 336 N N 0.515 119.203 118.700 -0.019 0.000 2.415 336 N HA 0.376 5.116 4.740 0.000 0.000 0.250 336 N C 1.081 176.699 175.510 0.181 0.000 1.127 336 N CA -0.063 53.006 53.050 0.032 0.000 0.945 336 N CB -0.014 38.448 38.487 -0.043 0.000 1.196 336 N HN 0.474 nan 8.380 nan 0.000 0.499 337 M N 2.269 121.933 119.600 0.106 0.000 2.626 337 M HA 0.061 4.541 4.480 0.000 0.000 0.262 337 M C 0.981 177.362 176.300 0.135 0.000 1.256 337 M CA -0.236 55.107 55.300 0.071 0.000 0.981 337 M CB -0.468 32.047 32.600 -0.141 0.000 1.492 337 M HN 0.696 nan 8.290 nan 0.000 0.474 338 S N 0.877 116.757 115.700 0.301 0.000 3.938 338 S HA -0.319 4.151 4.470 0.000 0.000 0.624 338 S C 1.483 176.133 174.600 0.083 0.000 2.186 338 S CA 2.074 60.387 58.200 0.189 0.000 4.144 338 S CB -1.315 61.865 63.200 -0.034 0.000 0.230 338 S HN 0.727 nan 8.310 nan 0.000 0.755 339 S N 1.650 117.309 115.700 -0.068 0.000 2.419 339 S HA 0.043 4.513 4.470 0.000 0.000 0.235 339 S C 2.026 176.638 174.600 0.021 0.000 1.019 339 S CA 1.994 60.147 58.200 -0.079 0.000 0.982 339 S CB -1.076 62.046 63.200 -0.130 0.000 0.789 339 S HN 1.669 nan 8.310 nan 0.000 0.490 340 A N 0.327 123.184 122.820 0.063 0.000 2.014 340 A HA 0.052 4.373 4.320 0.000 0.000 0.218 340 A C 2.441 180.149 177.584 0.206 0.000 1.163 340 A CA 0.939 53.062 52.037 0.144 0.000 0.652 340 A CB -1.483 17.631 19.000 0.190 0.000 0.808 340 A HN 0.667 nan 8.150 nan 0.000 0.449 341 C N -1.497 117.895 119.300 0.153 0.000 2.398 341 C HA -0.138 4.322 4.460 0.000 0.000 0.276 341 C C 2.686 177.787 174.990 0.186 0.000 1.222 341 C CA 1.538 60.631 59.018 0.125 0.000 1.746 341 C CB -1.155 26.685 27.740 0.167 0.000 2.039 341 C HN 0.461 nan 8.230 nan 0.000 0.470 342 V N 0.696 120.728 119.914 0.196 0.000 2.490 342 V HA -0.178 3.942 4.120 0.000 0.000 0.250 342 V C 2.137 178.291 176.094 0.100 0.000 1.061 342 V CA 1.852 64.233 62.300 0.134 0.000 1.064 342 V CB -0.374 31.520 31.823 0.118 0.000 0.670 342 V HN 0.560 nan 8.190 nan 0.000 0.461 343 L N -2.026 119.263 121.223 0.110 0.000 2.072 343 L HA -0.108 4.232 4.340 0.000 0.000 0.205 343 L C 2.388 179.299 176.870 0.069 0.000 1.079 343 L CA 1.465 56.339 54.840 0.056 0.000 0.752 343 L CB -0.735 41.336 42.059 0.021 0.000 0.906 343 L HN 0.251 nan 8.230 nan 0.000 0.436 344 F N 0.655 120.574 119.950 -0.052 0.000 2.126 344 F HA -0.216 4.311 4.527 0.000 0.000 0.299 344 F C 2.388 178.186 175.800 -0.002 0.000 1.096 344 F CA 1.495 59.450 58.000 -0.076 0.000 1.255 344 F CB -0.473 38.417 39.000 -0.183 0.000 0.997 344 F HN -0.063 nan 8.300 nan 0.000 0.479 345 I N -0.621 120.077 120.570 0.213 0.000 2.226 345 I HA -0.305 3.865 4.170 0.000 0.000 0.245 345 I C 2.274 178.466 176.117 0.124 0.000 1.100 345 I CA 1.064 62.463 61.300 0.166 0.000 1.374 345 I CB -0.564 37.528 38.000 0.152 0.000 1.057 345 I HN 0.098 nan 8.210 nan 0.000 0.413 346 L N 0.255 121.520 121.223 0.070 0.000 2.012 346 L HA -0.268 4.072 4.340 0.000 0.000 0.210 346 L C 2.287 179.252 176.870 0.158 0.000 1.073 346 L CA 1.488 56.352 54.840 0.040 0.000 0.748 346 L CB -0.657 41.367 42.059 -0.058 0.000 0.891 346 L HN 0.259 nan 8.230 nan 0.000 0.431 347 D N -0.127 120.327 120.400 0.090 0.000 2.104 347 D HA -0.249 4.391 4.640 0.000 0.000 0.194 347 D C 2.037 178.387 176.300 0.084 0.000 0.994 347 D CA 1.339 55.374 54.000 0.058 0.000 0.830 347 D CB 0.117 40.884 40.800 -0.055 0.000 0.959 347 D HN 0.222 nan 8.370 nan 0.000 0.452 348 E N -0.042 120.225 120.200 0.111 0.000 2.058 348 E HA -0.191 4.159 4.350 0.000 0.000 0.194 348 E C 2.198 178.865 176.600 0.113 0.000 0.997 348 E CA 1.201 57.675 56.400 0.125 0.000 0.801 348 E CB -0.489 29.308 29.700 0.163 0.000 0.746 348 E HN 0.394 nan 8.360 nan 0.000 0.450 349 M N 0.210 119.891 119.600 0.135 0.000 2.086 349 M HA -0.213 4.267 4.480 0.000 0.000 0.261 349 M C 2.208 178.569 176.300 0.101 0.000 1.067 349 M CA 2.394 57.773 55.300 0.131 0.000 1.116 349 M CB -0.189 32.517 32.600 0.176 0.000 1.348 349 M HN 0.135 nan 8.290 nan 0.000 0.407 350 R N 0.266 120.850 120.500 0.140 0.000 2.092 350 R HA -0.078 4.262 4.340 0.000 0.000 0.231 350 R C 1.739 178.033 176.300 -0.010 0.000 1.119 350 R CA 1.792 57.904 56.100 0.019 0.000 0.970 350 R CB -0.896 29.384 30.300 -0.032 0.000 0.864 350 R HN 0.349 nan 8.270 nan 0.000 0.440 351 K N 0.689 121.104 120.400 0.024 0.000 2.057 351 K HA -0.008 4.312 4.320 0.000 0.000 0.206 351 K C 2.037 178.645 176.600 0.013 0.000 1.050 351 K CA 1.552 57.846 56.287 0.012 0.000 0.935 351 K CB -0.046 32.469 32.500 0.024 0.000 0.715 351 K HN 0.169 nan 8.250 nan 0.000 0.439 352 K N 0.544 120.962 120.400 0.030 0.000 2.057 352 K HA -0.042 4.278 4.320 0.000 0.000 0.206 352 K C 2.318 178.923 176.600 0.010 0.000 1.050 352 K CA 1.149 57.453 56.287 0.028 0.000 0.935 352 K CB -0.134 32.393 32.500 0.046 0.000 0.715 352 K HN -0.001 nan 8.250 nan 0.000 0.439 353 S N 0.879 116.577 115.700 -0.003 0.000 2.370 353 S HA -0.147 4.323 4.470 0.000 0.000 0.226 353 S C 2.250 176.826 174.600 -0.039 0.000 1.033 353 S CA 2.167 60.350 58.200 -0.028 0.000 1.011 353 S CB -0.444 62.716 63.200 -0.067 0.000 0.852 353 S HN 0.586 nan 8.310 nan 0.000 0.457 354 T N 0.561 115.087 114.554 -0.046 0.000 2.770 354 T HA -0.127 4.223 4.350 0.000 0.000 0.263 354 T C 1.889 176.572 174.700 -0.027 0.000 1.039 354 T CA 1.339 63.411 62.100 -0.047 0.000 1.142 354 T CB -0.570 68.264 68.868 -0.057 0.000 0.868 354 T HN 0.500 nan 8.240 nan 0.000 0.435 355 Q N 1.694 121.485 119.800 -0.015 0.000 2.084 355 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 355 Q C 1.874 177.871 176.000 -0.005 0.000 0.978 355 Q CA 1.775 57.574 55.803 -0.006 0.000 0.844 355 Q CB -0.501 28.239 28.738 0.004 0.000 0.898 355 Q HN 0.717 nan 8.270 nan 0.000 0.426 356 N N -0.613 118.085 118.700 -0.003 0.000 2.521 356 N HA 0.048 4.788 4.740 0.000 0.000 0.188 356 N C 0.270 175.776 175.510 -0.006 0.000 1.146 356 N CA 0.227 53.276 53.050 -0.001 0.000 0.893 356 N CB 0.161 38.651 38.487 0.006 0.000 0.975 356 N HN 0.504 nan 8.380 nan 0.000 0.451 357 G N 1.139 109.931 108.800 -0.014 0.000 2.221 357 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 357 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 357 G C 0.113 175.001 174.900 -0.019 0.000 1.041 357 G CA 0.033 45.123 45.100 -0.017 0.000 0.807 357 G HN 0.175 nan 8.290 nan 0.000 0.502 358 L N -1.341 119.868 121.223 -0.024 0.000 2.482 358 L HA 0.353 4.693 4.340 0.000 0.000 0.242 358 L C 1.985 178.833 176.870 -0.036 0.000 1.210 358 L CA -0.309 54.517 54.840 -0.024 0.000 0.819 358 L CB 0.227 42.273 42.059 -0.022 0.000 1.203 358 L HN 0.048 nan 8.230 nan 0.000 0.495 359 K N -0.671 119.708 120.400 -0.034 0.000 2.314 359 K HA 0.044 4.364 4.320 0.000 0.000 0.198 359 K C 0.411 176.969 176.600 -0.070 0.000 1.045 359 K CA 0.631 56.892 56.287 -0.043 0.000 0.988 359 K CB 0.210 32.693 32.500 -0.028 0.000 0.783 359 K HN 0.814 nan 8.250 nan 0.000 0.484 360 T N -2.798 111.702 114.554 -0.089 0.000 2.887 360 T HA 0.117 4.467 4.350 0.000 0.000 0.292 360 T C 1.091 175.670 174.700 -0.201 0.000 1.087 360 T CA -0.652 61.361 62.100 -0.144 0.000 1.009 360 T CB 1.668 70.452 68.868 -0.139 0.000 1.203 360 T HN 0.043 nan 8.240 nan 0.000 0.518 361 T N -2.176 112.188 114.554 -0.317 0.000 3.072 361 T HA 0.180 4.530 4.350 0.000 0.000 0.266 361 T C 1.420 175.869 174.700 -0.417 0.000 1.127 361 T CA 0.658 62.503 62.100 -0.425 0.000 1.107 361 T CB -0.620 67.786 68.868 -0.770 0.000 0.910 361 T HN 1.008 nan 8.240 nan 0.000 0.513 362 G N 1.156 109.646 108.800 -0.517 0.000 4.178 362 G HA2 0.430 4.391 3.960 0.000 0.000 0.287 362 G HA3 0.430 4.391 3.960 0.000 0.000 0.287 362 G C -0.188 174.519 174.900 -0.322 0.000 1.293 362 G CA -0.765 43.767 45.100 -0.947 0.000 1.393 362 G HN 0.521 nan 8.290 nan 0.000 0.623 363 E N -0.841 119.278 120.200 -0.136 0.000 2.440 363 E HA -0.275 4.075 4.350 0.000 0.000 0.246 363 E C 1.508 178.117 176.600 0.016 0.000 1.165 363 E CA 0.530 56.926 56.400 -0.007 0.000 0.726 363 E CB -1.438 28.311 29.700 0.081 0.000 1.271 363 E HN 1.273 nan 8.360 nan 0.000 0.397 364 G N -0.838 107.948 108.800 -0.024 0.000 2.179 364 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 364 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 364 G C 0.277 175.202 174.900 0.042 0.000 0.977 364 G CA 0.600 45.700 45.100 0.001 0.000 0.641 364 G HN 0.283 nan 8.290 nan 0.000 0.533 365 L N -0.340 120.937 121.223 0.090 0.000 2.358 365 L HA 0.578 4.918 4.340 0.000 0.000 0.268 365 L C 1.506 178.496 176.870 0.199 0.000 1.032 365 L CA -0.397 54.556 54.840 0.187 0.000 0.805 365 L CB 1.407 43.656 42.059 0.316 0.000 1.253 365 L HN 0.252 nan 8.230 nan 0.000 0.452 366 E N 1.034 121.341 120.200 0.178 0.000 2.030 366 E HA -0.036 4.314 4.350 0.000 0.000 0.189 366 E C -0.386 176.255 176.600 0.069 0.000 0.974 366 E CA 0.497 56.905 56.400 0.014 0.000 0.807 366 E CB 0.141 29.757 29.700 -0.140 0.000 0.771 366 E HN 0.483 nan 8.360 nan 0.000 0.451 367 W N -0.104 121.344 121.300 0.247 0.000 2.449 367 W HA 0.586 5.246 4.660 0.000 0.000 0.331 367 W C 0.297 176.617 176.519 -0.332 0.000 1.119 367 W CA -0.312 57.094 57.345 0.100 0.000 1.240 367 W CB 1.702 31.225 29.460 0.104 0.000 1.251 367 W HN 0.144 nan 8.180 nan 0.000 0.576 368 G N 0.139 108.646 108.800 -0.488 0.000 2.695 368 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 368 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 368 G C -2.219 172.335 174.900 -0.578 0.000 1.410 368 G CA -0.817 43.410 45.100 -1.454 0.000 0.844 368 G HN 0.493 nan 8.290 nan 0.000 0.478 369 V N 0.240 119.742 119.914 -0.686 0.000 2.760 369 V HA 0.809 4.929 4.120 0.000 0.000 0.309 369 V C -1.297 174.421 176.094 -0.626 0.000 1.077 369 V CA -0.866 61.080 62.300 -0.591 0.000 0.910 369 V CB 1.661 33.047 31.823 -0.729 0.000 1.008 369 V HN 0.882 nan 8.190 nan 0.000 0.424 370 L N 6.267 127.148 121.223 -0.571 0.000 2.362 370 L HA 0.766 5.106 4.340 0.000 0.000 0.275 370 L C -1.846 174.733 176.870 -0.485 0.000 0.998 370 L CA -0.278 54.328 54.840 -0.389 0.000 0.820 370 L CB 1.699 43.622 42.059 -0.227 0.000 1.270 370 L HN 0.633 nan 8.230 nan 0.000 0.415 371 F N 2.524 122.370 119.950 -0.174 0.000 2.540 371 F HA 0.738 5.265 4.527 0.000 0.000 0.317 371 F C 0.617 176.097 175.800 -0.533 0.000 1.104 371 F CA -0.732 57.078 58.000 -0.316 0.000 0.913 371 F CB 2.292 41.106 39.000 -0.310 0.000 1.170 371 F HN 0.456 nan 8.300 nan 0.000 0.450 372 G N 2.318 110.959 108.800 -0.264 0.000 2.461 372 G HA2 0.672 4.632 3.960 0.000 0.000 0.323 372 G HA3 0.672 4.632 3.960 0.000 0.000 0.323 372 G C -1.885 172.866 174.900 -0.249 0.000 1.229 372 G CA -0.414 44.541 45.100 -0.240 0.000 0.941 372 G HN 0.291 nan 8.290 nan 0.000 0.477 373 F N 0.674 120.771 119.950 0.245 0.000 2.556 373 F HA 0.871 5.398 4.527 0.000 0.000 0.314 373 F C 0.638 176.615 175.800 0.296 0.000 1.106 373 F CA -0.675 57.466 58.000 0.236 0.000 0.911 373 F CB 2.518 41.654 39.000 0.226 0.000 1.190 373 F HN 0.877 nan 8.300 nan 0.000 0.448 374 G N 1.042 110.165 108.800 0.539 0.000 2.428 374 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 374 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 374 G C -3.400 171.820 174.900 0.534 0.000 1.260 374 G CA -1.109 44.339 45.100 0.581 0.000 0.853 374 G HN 0.248 nan 8.290 nan 0.000 0.480 375 P HA 0.328 nan 4.420 nan 0.000 0.261 375 P C 0.813 178.305 177.300 0.321 0.000 1.173 375 P CA 1.940 65.296 63.100 0.427 0.000 0.760 375 P CB 0.999 32.961 31.700 0.436 0.000 0.783 376 G N 2.746 111.664 108.800 0.197 0.000 3.714 376 G HA2 -0.135 3.825 3.960 0.000 0.000 0.146 376 G HA3 -0.135 3.825 3.960 0.000 0.000 0.146 376 G C -0.610 174.337 174.900 0.079 0.000 2.286 376 G CA -0.431 44.731 45.100 0.104 0.000 1.218 376 G HN 0.604 nan 8.290 nan 0.000 0.362 377 L N 3.280 124.543 121.223 0.066 0.000 2.369 377 L HA 0.640 4.980 4.340 0.000 0.000 0.279 377 L C -0.115 176.779 176.870 0.039 0.000 1.108 377 L CA -0.042 54.850 54.840 0.087 0.000 0.852 377 L CB 1.045 43.151 42.059 0.078 0.000 1.169 377 L HN 0.337 nan 8.230 nan 0.000 0.452 378 T N 6.275 120.831 114.554 0.003 0.000 2.875 378 T HA 0.521 4.871 4.350 0.000 0.000 0.284 378 T C -0.086 174.582 174.700 -0.052 0.000 0.995 378 T CA -0.195 61.798 62.100 -0.179 0.000 1.060 378 T CB 1.107 69.543 68.868 -0.721 0.000 0.967 378 T HN 0.407 nan 8.240 nan 0.000 0.476 379 I N 2.746 123.302 120.570 -0.024 0.000 2.410 379 I HA 0.315 4.485 4.170 0.000 0.000 0.286 379 I C 0.123 176.257 176.117 0.029 0.000 1.009 379 I CA -0.778 60.602 61.300 0.133 0.000 1.111 379 I CB 1.507 39.626 38.000 0.198 0.000 1.262 379 I HN 0.410 nan 8.210 nan 0.000 0.443 380 E N 4.803 125.022 120.200 0.033 0.000 2.191 380 E HA 0.459 4.809 4.350 0.000 0.000 0.278 380 E C -0.800 175.851 176.600 0.084 0.000 0.972 380 E CA -0.385 56.017 56.400 0.002 0.000 0.804 380 E CB 2.411 32.110 29.700 -0.002 0.000 1.110 380 E HN 0.440 nan 8.360 nan 0.000 0.394 381 T N 1.371 115.939 114.554 0.023 0.000 2.841 381 T HA 0.463 4.813 4.350 0.000 0.000 0.283 381 T C -0.446 174.171 174.700 -0.139 0.000 1.000 381 T CA -0.589 61.485 62.100 -0.043 0.000 0.977 381 T CB 1.475 70.415 68.868 0.121 0.000 0.979 381 T HN 0.101 nan 8.240 nan 0.000 0.446 382 V N 3.221 123.001 119.914 -0.224 0.000 2.525 382 V HA 0.388 4.508 4.120 0.000 0.000 0.299 382 V C -0.233 175.757 176.094 -0.172 0.000 1.034 382 V CA -0.862 61.343 62.300 -0.158 0.000 0.863 382 V CB 1.905 33.640 31.823 -0.147 0.000 0.999 382 V HN 0.726 nan 8.190 nan 0.000 0.423 383 V N 6.789 126.668 119.914 -0.059 0.000 2.432 383 V HA 0.478 4.598 4.120 0.000 0.000 0.275 383 V C -0.040 176.084 176.094 0.049 0.000 1.043 383 V CA -0.105 62.144 62.300 -0.084 0.000 0.925 383 V CB 1.352 33.075 31.823 -0.167 0.000 0.985 383 V HN 0.633 nan 8.190 nan 0.000 0.466 384 L N 5.087 126.350 121.223 0.067 0.000 2.323 384 L HA 0.709 5.049 4.340 0.000 0.000 0.265 384 L C -0.138 176.890 176.870 0.264 0.000 1.012 384 L CA -0.772 54.160 54.840 0.152 0.000 0.820 384 L CB 2.200 44.337 42.059 0.131 0.000 1.334 384 L HN 0.532 nan 8.230 nan 0.000 0.427 385 R N 0.429 121.058 120.500 0.215 0.000 2.637 385 R HA 0.540 4.880 4.340 0.000 0.000 0.291 385 R C -0.271 176.173 176.300 0.240 0.000 0.963 385 R CA -0.405 55.693 56.100 -0.004 0.000 0.901 385 R CB 1.887 31.907 30.300 -0.466 0.000 1.160 385 R HN 0.834 nan 8.270 nan 0.000 0.457 386 S N 1.584 117.425 115.700 0.234 0.000 2.641 386 S HA 0.412 4.882 4.470 0.000 0.000 0.261 386 S C -0.150 174.366 174.600 -0.140 0.000 1.257 386 S CA -0.693 57.517 58.200 0.017 0.000 0.983 386 S CB 1.323 64.441 63.200 -0.136 0.000 0.990 386 S HN 0.288 nan 8.310 nan 0.000 0.572 387 V N 0.684 120.441 119.914 -0.261 0.000 2.680 387 V HA 0.694 4.814 4.120 0.000 0.000 0.309 387 V C 0.413 176.396 176.094 -0.184 0.000 1.052 387 V CA -0.792 61.387 62.300 -0.202 0.000 0.908 387 V CB 1.438 33.131 31.823 -0.216 0.000 1.001 387 V HN 1.218 nan 8.190 nan 0.000 0.431 388 A N 4.225 126.967 122.820 -0.130 0.000 2.520 388 A HA 0.583 4.903 4.320 0.000 0.000 0.245 388 A C -0.080 177.440 177.584 -0.106 0.000 1.072 388 A CA 0.433 52.407 52.037 -0.106 0.000 0.761 388 A CB -0.544 18.410 19.000 -0.075 0.000 1.004 388 A HN 1.079 nan 8.150 nan 0.000 0.499 389 I N 0.000 120.508 120.570 -0.103 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 389 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494