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 2wzp_1_R DATA FIRST_RESID 1 DATA SEQUENCE MLEANVYDNF NPNYYNISDF SMPNGKKEKR GLPIPKARCQ VINYELWETG DATA SEQUENCE YLYTSSATLT VSVEVGDIVQ ILFPEVVPIE EALGKKKKLN LDMVYLVTDV DATA SEQUENCE DESNKATLKN YFWAMIESLD VPNAITKTTN FAIIDYLIDP NKNNLMSYGY DATA SEQUENCE FFNSSIFAGK ATINRKAETS SAHDVAKRIF SKVQFQPTTT IQHAPSETDP DATA SEQUENCE RNLLFINFAS RNWNRKRITT RVDIKQSVTM DTETIVERSA YNFAVVFVKN DATA SEQUENCE KATDDYTDPP KMYIAKNNGD VIDYSTYHGD GTDLPDVRTA KTLFYDRDDH DATA SEQUENCE GNPPELSTIK VEISPSTIVT RLIFNQNELL PLYVNDLVDI WYEGKLYSGY DATA SEQUENCE IADRVKTEFN DRLIFVESGD KPNVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 2.491 123.632 121.223 -0.137 0.000 2.352 2 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 2 L C 0.239 176.972 176.870 -0.228 0.000 1.034 2 L CA 0.104 54.761 54.840 -0.304 0.000 0.806 2 L CB 1.541 43.209 42.059 -0.652 0.000 1.244 2 L HN 0.690 nan 8.230 nan 0.000 0.447 3 E N 1.041 121.107 120.200 -0.223 0.000 2.277 3 E HA 0.705 5.055 4.350 -0.000 0.000 0.274 3 E C -0.940 175.559 176.600 -0.169 0.000 1.022 3 E CA -0.460 55.848 56.400 -0.152 0.000 0.853 3 E CB 1.918 31.552 29.700 -0.110 0.000 1.086 3 E HN 0.592 nan 8.360 nan 0.000 0.397 4 A N 3.073 125.821 122.820 -0.120 0.000 2.486 4 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 4 A C -0.923 176.609 177.584 -0.087 0.000 1.048 4 A CA -0.921 51.061 52.037 -0.092 0.000 0.696 4 A CB 1.047 19.998 19.000 -0.081 0.000 1.278 4 A HN 0.476 nan 8.150 nan 0.000 0.405 5 N N 0.969 119.622 118.700 -0.078 0.000 2.425 5 N HA 0.478 5.218 4.740 -0.000 0.000 0.268 5 N C -0.843 174.521 175.510 -0.244 0.000 0.991 5 N CA -0.181 52.748 53.050 -0.202 0.000 0.931 5 N CB 1.806 40.173 38.487 -0.200 0.000 1.130 5 N HN 0.342 nan 8.380 nan 0.000 0.493 6 V N 3.320 123.054 119.914 -0.300 0.000 2.472 6 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 6 V C -0.656 175.248 176.094 -0.317 0.000 1.037 6 V CA -0.476 61.713 62.300 -0.184 0.000 0.908 6 V CB 0.301 32.068 31.823 -0.094 0.000 0.985 6 V HN 0.494 nan 8.190 nan 0.000 0.454 7 Y N 0.687 120.967 120.300 -0.033 0.000 2.576 7 Y HA 0.472 5.022 4.550 -0.000 0.000 0.346 7 Y C 0.222 176.100 175.900 -0.037 0.000 1.018 7 Y CA -1.261 56.836 58.100 -0.005 0.000 1.050 7 Y CB 1.243 39.699 38.460 -0.007 0.000 1.280 7 Y HN 0.507 nan 8.280 nan 0.000 0.474 8 D N 0.908 121.440 120.400 0.218 0.000 2.357 8 D HA -0.060 4.580 4.640 -0.000 0.000 0.242 8 D C -0.007 176.368 176.300 0.124 0.000 1.153 8 D CA -0.050 54.033 54.000 0.138 0.000 0.918 8 D CB 0.553 41.438 40.800 0.142 0.000 1.181 8 D HN 0.528 nan 8.370 nan 0.000 0.435 9 N N 1.066 119.814 118.700 0.080 0.000 2.225 9 N HA -0.156 4.584 4.740 -0.000 0.000 0.257 9 N C -0.512 175.177 175.510 0.297 0.000 1.252 9 N CA 0.169 53.264 53.050 0.076 0.000 0.833 9 N CB 0.208 38.743 38.487 0.079 0.000 1.068 9 N HN 0.145 nan 8.380 nan 0.000 0.468 10 F N 2.642 122.701 119.950 0.181 0.000 2.661 10 F HA 0.095 4.622 4.527 -0.000 0.000 0.356 10 F C 0.842 176.809 175.800 0.278 0.000 1.244 10 F CA -1.074 57.047 58.000 0.201 0.000 1.290 10 F CB -1.534 37.530 39.000 0.106 0.000 1.677 10 F HN 0.386 nan 8.300 nan 0.000 0.649 11 N N 4.669 123.681 118.700 0.520 0.000 2.416 11 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 11 N C -1.512 174.201 175.510 0.337 0.000 1.195 11 N CA -1.784 51.458 53.050 0.320 0.000 0.943 11 N CB 0.979 39.592 38.487 0.210 0.000 1.115 11 N HN 0.034 nan 8.380 nan 0.000 0.481 12 P HA -0.099 nan 4.420 nan 0.000 0.220 12 P C 0.480 177.832 177.300 0.087 0.000 1.148 12 P CA 0.932 64.113 63.100 0.134 0.000 0.803 12 P CB 0.344 32.077 31.700 0.055 0.000 0.782 13 N N -0.983 117.766 118.700 0.081 0.000 2.205 13 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 13 N C 1.702 177.231 175.510 0.031 0.000 1.015 13 N CA 1.114 54.193 53.050 0.048 0.000 0.862 13 N CB -0.986 37.535 38.487 0.056 0.000 0.986 13 N HN 0.291 nan 8.380 nan 0.000 0.429 14 Y N -0.504 119.735 120.300 -0.102 0.000 2.266 14 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 14 Y C 1.566 177.268 175.900 -0.330 0.000 1.127 14 Y CA 1.052 58.991 58.100 -0.269 0.000 1.140 14 Y CB -0.322 37.866 38.460 -0.453 0.000 1.071 14 Y HN -0.017 nan 8.280 nan 0.000 0.525 15 Y N -0.788 119.567 120.300 0.092 0.000 2.475 15 Y HA -0.029 4.521 4.550 -0.000 0.000 0.289 15 Y C 1.273 177.143 175.900 -0.050 0.000 1.121 15 Y CA 0.803 58.917 58.100 0.023 0.000 1.257 15 Y CB -0.294 38.231 38.460 0.108 0.000 1.026 15 Y HN 0.053 nan 8.280 nan 0.000 0.555 16 N N 1.160 119.883 118.700 0.038 0.000 2.652 16 N HA 0.131 4.871 4.740 -0.000 0.000 0.259 16 N C -1.088 174.408 175.510 -0.024 0.000 1.240 16 N CA 0.178 53.222 53.050 -0.010 0.000 0.951 16 N CB -0.649 37.825 38.487 -0.023 0.000 1.281 16 N HN 0.177 nan 8.380 nan 0.000 0.507 17 I N -0.152 120.398 120.570 -0.032 0.000 2.418 17 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 17 I C -0.052 176.072 176.117 0.011 0.000 1.008 17 I CA -0.678 60.596 61.300 -0.044 0.000 1.104 17 I CB 1.905 39.828 38.000 -0.128 0.000 1.264 17 I HN -0.041 nan 8.210 nan 0.000 0.438 18 S N 3.925 119.641 115.700 0.027 0.000 3.812 18 S HA 0.059 4.529 4.470 -0.000 0.000 0.195 18 S C 0.476 175.111 174.600 0.059 0.000 1.460 18 S CA -0.477 57.761 58.200 0.064 0.000 1.052 18 S CB -0.553 62.679 63.200 0.054 0.000 1.385 18 S HN 0.714 nan 8.310 nan 0.000 0.490 19 D N -0.047 120.395 120.400 0.070 0.000 2.469 19 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 19 D C -0.001 176.362 176.300 0.104 0.000 1.135 19 D CA -0.550 53.483 54.000 0.055 0.000 0.834 19 D CB -0.190 40.620 40.800 0.017 0.000 1.009 19 D HN 0.375 nan 8.370 nan 0.000 0.507 20 F N 2.009 121.962 119.950 0.006 0.000 2.444 20 F HA 0.406 4.933 4.527 -0.000 0.000 0.360 20 F C 0.125 175.934 175.800 0.016 0.000 1.106 20 F CA -0.757 57.253 58.000 0.016 0.000 1.170 20 F CB 1.171 40.190 39.000 0.031 0.000 1.113 20 F HN -0.287 nan 8.300 nan 0.000 0.521 21 S N 8.068 123.393 115.700 -0.624 0.000 2.430 21 S HA 0.271 4.741 4.470 -0.000 0.000 0.282 21 S C 0.386 174.423 174.600 -0.939 0.000 1.186 21 S CA -0.758 57.103 58.200 -0.564 0.000 1.060 21 S CB -0.169 62.838 63.200 -0.322 0.000 0.966 21 S HN 0.514 nan 8.310 nan 0.000 0.501 22 M N 4.979 124.237 119.600 -0.570 0.000 2.198 22 M HA 0.191 4.671 4.480 -0.000 0.000 0.315 22 M C -1.297 174.881 176.300 -0.202 0.000 1.134 22 M CA -2.008 53.091 55.300 -0.334 0.000 1.171 22 M CB -0.753 31.805 32.600 -0.071 0.000 1.413 22 M HN 0.268 nan 8.290 nan 0.000 0.467 23 P HA -0.165 nan 4.420 nan 0.000 0.217 23 P C 0.746 178.017 177.300 -0.048 0.000 1.148 23 P CA 1.379 64.449 63.100 -0.050 0.000 0.828 23 P CB -0.110 31.588 31.700 -0.002 0.000 0.783 24 N N -1.474 117.200 118.700 -0.042 0.000 2.467 24 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 24 N C 1.381 176.863 175.510 -0.046 0.000 1.106 24 N CA 1.184 54.214 53.050 -0.033 0.000 0.892 24 N CB -0.693 37.784 38.487 -0.017 0.000 0.969 24 N HN 0.226 nan 8.380 nan 0.000 0.454 25 G N 0.340 109.095 108.800 -0.075 0.000 2.284 25 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.230 25 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.230 25 G C 0.094 174.946 174.900 -0.079 0.000 1.021 25 G CA 0.372 45.422 45.100 -0.082 0.000 0.619 25 G HN 0.812 nan 8.290 nan 0.000 0.510 26 K N 1.817 122.184 120.400 -0.055 0.000 2.440 26 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 26 K C 0.137 176.712 176.600 -0.041 0.000 0.980 26 K CA 0.191 56.458 56.287 -0.033 0.000 0.953 26 K CB 0.508 33.002 32.500 -0.010 0.000 0.925 26 K HN 0.087 nan 8.250 nan 0.000 0.497 27 K N 3.348 123.740 120.400 -0.013 0.000 2.211 27 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 27 K C -0.439 176.200 176.600 0.065 0.000 1.024 27 K CA -0.468 55.823 56.287 0.007 0.000 0.887 27 K CB 1.362 33.867 32.500 0.009 0.000 1.084 27 K HN 0.670 nan 8.250 nan 0.000 0.463 28 E N 1.685 121.967 120.200 0.138 0.000 2.393 28 E HA 0.305 4.655 4.350 -0.000 0.000 0.265 28 E C -0.492 176.248 176.600 0.233 0.000 0.941 28 E CA -0.913 55.603 56.400 0.194 0.000 0.801 28 E CB 1.976 31.821 29.700 0.241 0.000 1.313 28 E HN 0.258 nan 8.360 nan 0.000 0.435 29 K N 1.153 121.676 120.400 0.204 0.000 2.355 29 K HA 0.145 4.465 4.320 -0.000 0.000 0.270 29 K C 0.146 176.871 176.600 0.208 0.000 1.003 29 K CA 0.027 56.434 56.287 0.198 0.000 0.957 29 K CB 0.490 33.111 32.500 0.203 0.000 0.939 29 K HN 0.160 nan 8.250 nan 0.000 0.482 30 R N 0.906 121.511 120.500 0.174 0.000 2.522 30 R HA 0.003 4.343 4.340 -0.000 0.000 0.284 30 R C 0.689 177.037 176.300 0.080 0.000 1.032 30 R CA -0.093 56.063 56.100 0.094 0.000 1.049 30 R CB 0.233 30.620 30.300 0.146 0.000 0.956 30 R HN 0.711 nan 8.270 nan 0.000 0.422 31 G N 2.612 111.243 108.800 -0.281 0.000 2.562 31 G HA2 0.338 4.298 3.960 -0.000 0.000 0.275 31 G HA3 0.338 4.298 3.960 -0.000 0.000 0.275 31 G C -0.044 174.620 174.900 -0.392 0.000 1.196 31 G CA -0.846 43.966 45.100 -0.480 0.000 0.908 31 G HN 0.354 nan 8.290 nan 0.000 0.524 32 L N 1.389 122.221 121.223 -0.651 0.000 2.453 32 L HA 0.310 4.650 4.340 -0.000 0.000 0.261 32 L C -1.321 175.370 176.870 -0.297 0.000 1.179 32 L CA -1.495 52.922 54.840 -0.706 0.000 0.813 32 L CB 0.945 42.368 42.059 -1.061 0.000 1.110 32 L HN 0.397 nan 8.230 nan 0.000 0.466 33 P HA 0.292 nan 4.420 nan 0.000 0.306 33 P C -0.677 176.718 177.300 0.159 0.000 1.309 33 P CA -0.566 62.590 63.100 0.092 0.000 0.759 33 P CB 0.595 32.411 31.700 0.194 0.000 1.314 34 I N -3.584 117.078 120.570 0.153 0.000 2.764 34 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 34 I C -2.351 173.827 176.117 0.102 0.000 1.045 34 I CA -2.642 58.743 61.300 0.141 0.000 1.340 34 I CB -1.067 36.978 38.000 0.074 0.000 1.436 34 I HN 0.084 nan 8.210 nan 0.000 0.567 35 P HA 0.005 nan 4.420 nan 0.000 0.267 35 P C -0.246 176.940 177.300 -0.191 0.000 1.201 35 P CA -0.155 62.637 63.100 -0.513 0.000 0.775 35 P CB 0.400 31.752 31.700 -0.579 0.000 0.854 36 K N 1.085 121.393 120.400 -0.154 0.000 2.365 36 K HA 0.323 4.643 4.320 -0.000 0.000 0.197 36 K C 0.345 176.899 176.600 -0.077 0.000 1.042 36 K CA 0.354 56.606 56.287 -0.058 0.000 0.987 36 K CB 0.268 32.764 32.500 -0.007 0.000 0.779 36 K HN 0.406 nan 8.250 nan 0.000 0.484 37 A N 1.087 123.832 122.820 -0.125 0.000 2.612 37 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 37 A C -1.748 175.757 177.584 -0.131 0.000 1.075 37 A CA -1.015 50.962 52.037 -0.100 0.000 0.680 37 A CB 1.622 20.578 19.000 -0.074 0.000 1.279 37 A HN 0.197 nan 8.150 nan 0.000 0.411 38 R N 0.514 120.957 120.500 -0.095 0.000 2.360 38 R HA 0.660 5.000 4.340 -0.000 0.000 0.318 38 R C -0.499 175.758 176.300 -0.071 0.000 0.950 38 R CA 0.053 56.098 56.100 -0.092 0.000 0.837 38 R CB 0.103 30.357 30.300 -0.075 0.000 1.165 38 R HN 1.453 nan 8.270 nan 0.000 0.458 39 C N 2.407 121.663 119.300 -0.072 0.000 3.119 39 C HA 0.757 5.217 4.460 -0.000 0.000 0.359 39 C C -0.956 173.995 174.990 -0.065 0.000 1.486 39 C CA -0.863 58.120 59.018 -0.059 0.000 1.556 39 C CB 2.044 29.753 27.740 -0.051 0.000 2.063 39 C HN 0.789 nan 8.230 nan 0.000 0.454 40 Q N 0.939 120.706 119.800 -0.056 0.000 2.297 40 Q HA 0.699 5.039 4.340 -0.000 0.000 0.268 40 Q C -0.773 175.191 176.000 -0.061 0.000 1.045 40 Q CA -0.615 55.150 55.803 -0.063 0.000 0.861 40 Q CB 1.547 30.258 28.738 -0.045 0.000 1.344 40 Q HN 1.385 nan 8.270 nan 0.000 0.452 41 V N 1.482 121.348 119.914 -0.080 0.000 2.483 41 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 41 V C -0.751 175.389 176.094 0.077 0.000 1.027 41 V CA -0.604 61.659 62.300 -0.061 0.000 0.855 41 V CB 0.933 32.656 31.823 -0.167 0.000 0.995 41 V HN 0.807 nan 8.190 nan 0.000 0.424 42 I N 2.188 122.841 120.570 0.138 0.000 3.108 42 I HA 0.580 4.750 4.170 -0.000 0.000 0.312 42 I C 0.473 176.662 176.117 0.121 0.000 1.095 42 I CA -1.007 60.389 61.300 0.159 0.000 1.000 42 I CB 1.993 40.016 38.000 0.038 0.000 1.229 42 I HN 0.859 nan 8.210 nan 0.000 0.454 43 N N 1.876 120.537 118.700 -0.064 0.000 2.686 43 N HA -0.250 4.490 4.740 -0.000 0.000 0.261 43 N C -1.364 174.093 175.510 -0.089 0.000 1.001 43 N CA 0.589 53.548 53.050 -0.152 0.000 0.764 43 N CB -0.618 37.817 38.487 -0.088 0.000 0.898 43 N HN 0.667 nan 8.380 nan 0.000 0.544 44 Y N -0.838 119.400 120.300 -0.105 0.000 2.528 44 Y HA 0.707 5.257 4.550 -0.000 0.000 0.335 44 Y C -0.120 175.723 175.900 -0.095 0.000 1.093 44 Y CA -1.324 56.724 58.100 -0.087 0.000 1.134 44 Y CB 1.187 39.603 38.460 -0.073 0.000 1.253 44 Y HN 0.090 nan 8.280 nan 0.000 0.478 45 E N 3.054 123.326 120.200 0.120 0.000 2.502 45 E HA 0.411 4.761 4.350 -0.000 0.000 0.261 45 E C -2.186 174.426 176.600 0.020 0.000 0.974 45 E CA -0.432 55.971 56.400 0.005 0.000 0.795 45 E CB 0.770 30.457 29.700 -0.021 0.000 1.385 45 E HN 0.848 nan 8.360 nan 0.000 0.400 46 L N 4.008 125.241 121.223 0.017 0.000 2.305 46 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 46 L C -0.904 175.965 176.870 -0.002 0.000 1.013 46 L CA -0.847 54.066 54.840 0.122 0.000 0.819 46 L CB 0.960 43.194 42.059 0.292 0.000 1.227 46 L HN 0.424 nan 8.230 nan 0.000 0.417 47 W N 2.017 123.517 121.300 0.334 0.000 2.433 47 W HA 0.343 5.003 4.660 -0.000 0.000 0.315 47 W C 1.299 177.995 176.519 0.295 0.000 1.087 47 W CA -0.413 57.098 57.345 0.277 0.000 1.205 47 W CB 1.321 30.949 29.460 0.281 0.000 1.288 47 W HN 0.593 nan 8.180 nan 0.000 0.504 48 E N 0.559 120.978 120.200 0.364 0.000 2.085 48 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 48 E C 1.875 178.619 176.600 0.240 0.000 0.994 48 E CA 2.291 58.824 56.400 0.222 0.000 0.801 48 E CB 0.347 30.121 29.700 0.123 0.000 0.743 48 E HN 0.589 nan 8.360 nan 0.000 0.453 49 T N -4.772 109.980 114.554 0.330 0.000 2.978 49 T HA 0.269 4.619 4.350 -0.000 0.000 0.248 49 T C 1.253 176.271 174.700 0.530 0.000 1.018 49 T CA 0.606 62.926 62.100 0.365 0.000 1.026 49 T CB 0.920 69.974 68.868 0.309 0.000 1.032 49 T HN 0.284 nan 8.240 nan 0.000 0.485 50 G N 0.881 109.950 108.800 0.448 0.000 2.171 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.238 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.238 50 G C 0.213 175.122 174.900 0.014 0.000 1.039 50 G CA 0.368 45.632 45.100 0.274 0.000 0.759 50 G HN 0.544 nan 8.290 nan 0.000 0.501 51 Y N -0.525 119.752 120.300 -0.039 0.000 2.165 51 Y HA 0.089 4.639 4.550 -0.000 0.000 0.286 51 Y C 2.242 177.911 175.900 -0.384 0.000 1.155 51 Y CA 2.696 60.706 58.100 -0.150 0.000 1.164 51 Y CB 0.015 38.433 38.460 -0.071 0.000 0.978 51 Y HN 0.349 nan 8.280 nan 0.000 0.513 52 L N -3.023 117.818 121.223 -0.636 0.000 2.713 52 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 52 L C -1.027 175.190 176.870 -1.088 0.000 1.040 52 L CA 0.328 54.542 54.840 -1.044 0.000 0.894 52 L CB -0.038 41.208 42.059 -1.356 0.000 1.361 52 L HN -0.057 nan 8.230 nan 0.000 0.490 53 Y N -0.979 118.928 120.300 -0.656 0.000 2.576 53 Y HA 0.556 5.106 4.550 -0.000 0.000 0.346 53 Y C 0.612 176.307 175.900 -0.341 0.000 1.018 53 Y CA -1.496 56.274 58.100 -0.549 0.000 1.050 53 Y CB 0.911 38.928 38.460 -0.738 0.000 1.280 53 Y HN -0.100 nan 8.280 nan 0.000 0.474 54 T N -1.693 112.905 114.554 0.073 0.000 2.874 54 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 54 T C -0.006 174.863 174.700 0.281 0.000 0.994 54 T CA -0.758 61.435 62.100 0.156 0.000 1.015 54 T CB 1.043 69.976 68.868 0.109 0.000 1.028 54 T HN 0.525 nan 8.240 nan 0.000 0.523 55 S N 0.887 116.747 115.700 0.266 0.000 2.722 55 S HA 0.800 5.270 4.470 -0.000 0.000 0.292 55 S C -0.232 174.382 174.600 0.024 0.000 1.135 55 S CA -0.909 57.414 58.200 0.205 0.000 1.003 55 S CB 1.278 64.496 63.200 0.030 0.000 1.067 55 S HN 1.173 nan 8.310 nan 0.000 0.546 56 S N -0.671 115.032 115.700 0.005 0.000 2.550 56 S HA 0.891 5.361 4.470 -0.000 0.000 0.270 56 S C -1.076 173.525 174.600 0.001 0.000 1.145 56 S CA -0.818 57.374 58.200 -0.013 0.000 0.852 56 S CB 1.545 64.756 63.200 0.019 0.000 1.119 56 S HN 1.347 nan 8.310 nan 0.000 0.465 57 A N 1.075 123.891 122.820 -0.007 0.000 2.605 57 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 57 A C -0.655 176.935 177.584 0.009 0.000 1.062 57 A CA -0.778 51.278 52.037 0.032 0.000 0.682 57 A CB 1.249 20.253 19.000 0.007 0.000 1.278 57 A HN 0.855 nan 8.150 nan 0.000 0.410 58 T N 2.227 116.793 114.554 0.021 0.000 2.767 58 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 58 T C -0.164 174.537 174.700 0.001 0.000 0.963 58 T CA 0.016 62.119 62.100 0.005 0.000 1.019 58 T CB 0.018 68.886 68.868 0.001 0.000 0.923 58 T HN 0.437 nan 8.240 nan 0.000 0.468 59 L N 2.620 123.837 121.223 -0.010 0.000 2.334 59 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 59 L C 1.827 178.686 176.870 -0.018 0.000 1.020 59 L CA -0.978 53.850 54.840 -0.019 0.000 0.812 59 L CB 1.323 43.367 42.059 -0.024 0.000 1.264 59 L HN 0.710 nan 8.230 nan 0.000 0.439 60 T N -1.957 112.583 114.554 -0.023 0.000 3.148 60 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 60 T C 0.275 174.963 174.700 -0.021 0.000 1.134 60 T CA 0.012 62.100 62.100 -0.020 0.000 1.051 60 T CB 0.077 68.932 68.868 -0.021 0.000 0.959 60 T HN 0.236 nan 8.240 nan 0.000 0.525 61 V N 2.256 122.156 119.914 -0.023 0.000 2.735 61 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 61 V C -0.292 175.791 176.094 -0.018 0.000 1.061 61 V CA -0.991 61.295 62.300 -0.022 0.000 0.913 61 V CB 2.257 34.062 31.823 -0.029 0.000 1.005 61 V HN 0.601 nan 8.190 nan 0.000 0.428 62 S N 5.870 121.561 115.700 -0.015 0.000 2.510 62 S HA 0.541 5.011 4.470 -0.000 0.000 0.279 62 S C -0.254 174.340 174.600 -0.010 0.000 1.284 62 S CA -0.091 58.102 58.200 -0.011 0.000 1.059 62 S CB 0.897 64.092 63.200 -0.009 0.000 0.901 62 S HN 1.453 nan 8.310 nan 0.000 0.491 63 V N 0.637 120.546 119.914 -0.008 0.000 3.177 63 V HA 0.895 5.015 4.120 -0.000 0.000 0.319 63 V C -0.454 175.639 176.094 -0.001 0.000 1.125 63 V CA -1.038 61.259 62.300 -0.004 0.000 1.029 63 V CB 1.432 33.254 31.823 -0.003 0.000 1.119 63 V HN 1.111 nan 8.190 nan 0.000 0.452 64 E N 0.097 120.298 120.200 0.002 0.000 2.416 64 E HA 0.613 4.963 4.350 -0.000 0.000 0.273 64 E C -1.422 175.181 176.600 0.005 0.000 0.935 64 E CA -1.081 55.321 56.400 0.003 0.000 0.784 64 E CB 2.221 31.922 29.700 0.002 0.000 1.301 64 E HN 0.518 nan 8.360 nan 0.000 0.454 65 V N 1.797 121.714 119.914 0.005 0.000 2.509 65 V HA 0.252 4.372 4.120 -0.000 0.000 0.297 65 V C 1.328 177.425 176.094 0.005 0.000 1.014 65 V CA 2.026 64.329 62.300 0.006 0.000 1.127 65 V CB -0.140 31.685 31.823 0.004 0.000 0.925 65 V HN 1.059 nan 8.190 nan 0.000 0.480 66 G N 3.922 112.724 108.800 0.004 0.000 2.278 66 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.210 66 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.210 66 G C -0.023 174.874 174.900 -0.005 0.000 1.000 66 G CA -0.081 45.019 45.100 0.000 0.000 0.635 66 G HN 0.640 nan 8.290 nan 0.000 0.495 67 D N 1.088 121.488 120.400 0.001 0.000 2.368 67 D HA 0.456 5.096 4.640 -0.000 0.000 0.240 67 D C 0.809 177.098 176.300 -0.019 0.000 1.169 67 D CA 0.223 54.221 54.000 -0.003 0.000 0.906 67 D CB 0.715 41.523 40.800 0.012 0.000 1.187 67 D HN 0.190 nan 8.370 nan 0.000 0.435 68 I N 1.409 121.942 120.570 -0.062 0.000 2.378 68 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 68 I C -0.195 175.976 176.117 0.091 0.000 0.992 68 I CA -0.725 60.522 61.300 -0.089 0.000 1.154 68 I CB 1.281 38.930 38.000 -0.584 0.000 1.315 68 I HN -0.042 nan 8.210 nan 0.000 0.448 69 V N 6.561 126.567 119.914 0.153 0.000 2.350 69 V HA 0.296 4.416 4.120 -0.000 0.000 0.285 69 V C 0.150 176.389 176.094 0.241 0.000 1.014 69 V CA -0.656 61.755 62.300 0.185 0.000 0.831 69 V CB 1.533 33.446 31.823 0.150 0.000 1.000 69 V HN 0.742 nan 8.190 nan 0.000 0.433 70 Q N 5.454 125.389 119.800 0.225 0.000 2.368 70 Q HA 0.532 4.872 4.340 -0.000 0.000 0.256 70 Q C -1.067 174.998 176.000 0.110 0.000 0.980 70 Q CA -0.437 55.479 55.803 0.188 0.000 0.887 70 Q CB 1.075 29.973 28.738 0.268 0.000 1.221 70 Q HN 0.735 nan 8.270 nan 0.000 0.458 71 I N 5.746 126.380 120.570 0.107 0.000 2.331 71 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 71 I C -0.333 175.724 176.117 -0.100 0.000 0.998 71 I CA -0.664 60.615 61.300 -0.035 0.000 1.267 71 I CB 0.947 38.933 38.000 -0.023 0.000 1.386 71 I HN 0.489 nan 8.210 nan 0.000 0.476 72 L N 5.954 127.037 121.223 -0.234 0.000 2.322 72 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 72 L C -0.953 175.671 176.870 -0.410 0.000 1.036 72 L CA -0.555 54.185 54.840 -0.167 0.000 0.807 72 L CB 1.037 43.053 42.059 -0.072 0.000 1.226 72 L HN 0.362 nan 8.230 nan 0.000 0.433 73 F N 1.662 121.607 119.950 -0.009 0.000 2.482 73 F HA 0.402 4.929 4.527 -0.000 0.000 0.331 73 F C -1.766 174.039 175.800 0.009 0.000 1.115 73 F CA -1.910 56.088 58.000 -0.003 0.000 0.955 73 F CB 1.560 40.564 39.000 0.008 0.000 1.136 73 F HN 0.319 nan 8.300 nan 0.000 0.452 74 P HA 0.065 nan 4.420 nan 0.000 0.225 74 P C -1.063 176.308 177.300 0.118 0.000 1.768 74 P CA 0.269 63.431 63.100 0.102 0.000 0.943 74 P CB -0.238 31.503 31.700 0.067 0.000 1.936 75 E N -0.356 119.927 120.200 0.138 0.000 2.430 75 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 75 E C -1.260 175.388 176.600 0.080 0.000 1.003 75 E CA -1.159 55.305 56.400 0.106 0.000 0.801 75 E CB 1.923 31.692 29.700 0.114 0.000 1.313 75 E HN -0.084 nan 8.360 nan 0.000 0.459 76 V N -1.318 118.624 119.914 0.047 0.000 3.103 76 V HA 0.859 4.979 4.120 -0.000 0.000 0.318 76 V C -0.852 175.208 176.094 -0.057 0.000 1.114 76 V CA -0.778 61.522 62.300 -0.000 0.000 1.020 76 V CB 1.736 33.552 31.823 -0.012 0.000 1.085 76 V HN 0.545 nan 8.190 nan 0.000 0.446 77 V N 2.464 122.291 119.914 -0.146 0.000 2.686 77 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 77 V C -2.588 173.293 176.094 -0.355 0.000 1.065 77 V CA -1.851 60.226 62.300 -0.372 0.000 0.894 77 V CB 3.023 34.722 31.823 -0.208 0.000 1.004 77 V HN 1.035 nan 8.190 nan 0.000 0.424 78 P HA 0.389 nan 4.420 nan 0.000 0.282 78 P C -1.037 176.177 177.300 -0.144 0.000 1.262 78 P CA -0.027 62.927 63.100 -0.244 0.000 0.773 78 P CB 1.001 32.572 31.700 -0.215 0.000 0.879 79 I N -0.838 119.695 120.570 -0.061 0.000 2.686 79 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 79 I C -0.969 175.172 176.117 0.039 0.000 1.114 79 I CA -1.086 60.219 61.300 0.008 0.000 1.038 79 I CB 3.013 41.026 38.000 0.023 0.000 1.238 79 I HN 0.176 nan 8.210 nan 0.000 0.420 80 E N 4.991 125.256 120.200 0.108 0.000 2.141 80 E HA 0.271 4.621 4.350 -0.000 0.000 0.259 80 E C -0.207 176.520 176.600 0.211 0.000 0.883 80 E CA -0.319 56.153 56.400 0.120 0.000 0.744 80 E CB 1.089 30.886 29.700 0.161 0.000 1.150 80 E HN 0.863 nan 8.360 nan 0.000 0.420 81 E N 3.019 123.263 120.200 0.074 0.000 2.474 81 E HA 0.356 4.706 4.350 -0.000 0.000 0.195 81 E C -0.033 176.406 176.600 -0.267 0.000 1.039 81 E CA -0.300 56.151 56.400 0.086 0.000 0.881 81 E CB 0.881 30.582 29.700 0.001 0.000 0.970 81 E HN 0.265 nan 8.360 nan 0.000 0.486 82 A N 0.654 123.086 122.820 -0.647 0.000 2.601 82 A HA 0.241 4.561 4.320 -0.000 0.000 0.291 82 A C 0.199 177.055 177.584 -1.213 0.000 1.075 82 A CA -0.733 50.506 52.037 -1.330 0.000 0.671 82 A CB 0.742 19.343 19.000 -0.665 0.000 1.277 82 A HN 0.104 nan 8.150 nan 0.000 0.417 83 L N 0.701 121.103 121.223 -1.369 0.000 2.034 83 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 83 L C 1.781 178.492 176.870 -0.265 0.000 1.077 83 L CA 3.386 57.837 54.840 -0.648 0.000 0.769 83 L CB -0.829 41.069 42.059 -0.268 0.000 0.890 83 L HN 1.032 nan 8.230 nan 0.000 0.435 84 G N -1.299 107.354 108.800 -0.245 0.000 2.510 84 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 84 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 84 G C 0.834 175.665 174.900 -0.115 0.000 1.151 84 G CA -0.304 44.718 45.100 -0.130 0.000 0.817 84 G HN 0.083 nan 8.290 nan 0.000 0.534 85 K N 1.944 122.247 120.400 -0.162 0.000 2.237 85 K HA 0.156 4.476 4.320 -0.000 0.000 0.283 85 K C -0.318 176.232 176.600 -0.082 0.000 1.080 85 K CA 0.232 56.446 56.287 -0.122 0.000 0.965 85 K CB 0.185 32.600 32.500 -0.141 0.000 1.098 85 K HN 0.194 nan 8.250 nan 0.000 0.434 86 K N 3.556 123.928 120.400 -0.046 0.000 2.183 86 K HA 0.181 4.501 4.320 -0.000 0.000 0.274 86 K C -0.028 176.554 176.600 -0.030 0.000 1.009 86 K CA -0.388 55.886 56.287 -0.022 0.000 0.888 86 K CB 1.119 33.614 32.500 -0.007 0.000 1.078 86 K HN 0.487 nan 8.250 nan 0.000 0.459 87 K N 1.092 121.474 120.400 -0.030 0.000 2.480 87 K HA 0.438 4.758 4.320 -0.000 0.000 0.258 87 K C -0.939 175.636 176.600 -0.042 0.000 0.990 87 K CA -1.221 55.044 56.287 -0.036 0.000 0.857 87 K CB 1.505 33.979 32.500 -0.043 0.000 1.384 87 K HN 0.048 nan 8.250 nan 0.000 0.446 88 K N 2.273 122.648 120.400 -0.042 0.000 2.404 88 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 88 K C -0.894 175.681 176.600 -0.042 0.000 1.026 88 K CA -0.533 55.723 56.287 -0.052 0.000 0.951 88 K CB 0.986 33.465 32.500 -0.035 0.000 1.203 88 K HN 0.610 nan 8.250 nan 0.000 0.446 89 L N 3.491 124.683 121.223 -0.053 0.000 2.305 89 L HA 0.236 4.576 4.340 -0.000 0.000 0.281 89 L C -0.178 176.681 176.870 -0.018 0.000 1.085 89 L CA -0.367 54.453 54.840 -0.034 0.000 0.813 89 L CB 0.745 42.782 42.059 -0.038 0.000 1.157 89 L HN 0.476 nan 8.230 nan 0.000 0.436 90 N N 4.028 122.732 118.700 0.007 0.000 2.454 90 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 90 N C -0.293 175.249 175.510 0.053 0.000 1.218 90 N CA -0.097 52.974 53.050 0.036 0.000 0.904 90 N CB 0.759 39.273 38.487 0.045 0.000 1.065 90 N HN 0.430 nan 8.380 nan 0.000 0.462 91 L N 3.267 124.540 121.223 0.084 0.000 2.315 91 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 91 L C -0.551 176.458 176.870 0.233 0.000 1.089 91 L CA 0.111 55.010 54.840 0.099 0.000 0.833 91 L CB 0.106 42.180 42.059 0.025 0.000 1.170 91 L HN 0.374 nan 8.230 nan 0.000 0.442 92 D N 5.373 125.881 120.400 0.180 0.000 2.433 92 D HA 0.578 5.218 4.640 -0.000 0.000 0.236 92 D C -0.709 175.691 176.300 0.167 0.000 1.026 92 D CA -0.070 54.052 54.000 0.204 0.000 0.884 92 D CB 1.965 42.824 40.800 0.099 0.000 1.384 92 D HN 0.479 nan 8.370 nan 0.000 0.477 93 M N 1.223 120.930 119.600 0.180 0.000 2.106 93 M HA 0.321 4.801 4.480 -0.000 0.000 0.288 93 M C -1.199 174.985 176.300 -0.193 0.000 0.941 93 M CA -0.851 54.451 55.300 0.003 0.000 0.934 93 M CB 2.260 34.982 32.600 0.204 0.000 1.551 93 M HN -0.052 nan 8.290 nan 0.000 0.437 94 V N 4.172 123.902 119.914 -0.306 0.000 2.383 94 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 94 V C -0.931 174.987 176.094 -0.294 0.000 1.036 94 V CA -0.338 61.850 62.300 -0.187 0.000 0.889 94 V CB 0.557 32.319 31.823 -0.101 0.000 0.985 94 V HN 0.631 nan 8.190 nan 0.000 0.459 95 Y N 3.725 124.150 120.300 0.209 0.000 2.602 95 Y HA 0.708 5.258 4.550 -0.000 0.000 0.342 95 Y C -0.287 175.708 175.900 0.159 0.000 1.029 95 Y CA -1.170 57.054 58.100 0.206 0.000 1.080 95 Y CB 1.870 40.426 38.460 0.160 0.000 1.284 95 Y HN 0.524 nan 8.280 nan 0.000 0.485 96 L N 1.331 122.728 121.223 0.289 0.000 2.309 96 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 96 L C -1.111 175.833 176.870 0.124 0.000 1.036 96 L CA -0.627 54.290 54.840 0.127 0.000 0.806 96 L CB 1.322 43.394 42.059 0.023 0.000 1.220 96 L HN 0.442 nan 8.230 nan 0.000 0.429 97 V N 4.651 124.607 119.914 0.071 0.000 2.427 97 V HA 0.167 4.287 4.120 -0.000 0.000 0.268 97 V C 1.288 177.401 176.094 0.032 0.000 1.046 97 V CA 0.586 62.914 62.300 0.046 0.000 0.970 97 V CB 0.475 32.315 31.823 0.028 0.000 1.001 97 V HN 1.026 nan 8.190 nan 0.000 0.476 98 T N 0.336 114.910 114.554 0.033 0.000 3.037 98 T HA 0.156 4.506 4.350 -0.000 0.000 0.252 98 T C 0.280 174.988 174.700 0.013 0.000 1.073 98 T CA 0.431 62.545 62.100 0.023 0.000 1.091 98 T CB 0.225 69.112 68.868 0.032 0.000 0.935 98 T HN 0.624 nan 8.240 nan 0.000 0.488 99 D N -0.483 119.923 120.400 0.011 0.000 2.717 99 D HA 0.511 5.151 4.640 -0.000 0.000 0.223 99 D C -1.890 174.411 176.300 0.003 0.000 1.240 99 D CA -0.634 53.369 54.000 0.005 0.000 0.801 99 D CB 2.325 43.127 40.800 0.004 0.000 1.556 99 D HN 0.036 nan 8.370 nan 0.000 0.462 100 V N 2.800 122.715 119.914 0.000 0.000 2.569 100 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 100 V C -0.531 175.561 176.094 -0.003 0.000 1.044 100 V CA -0.891 61.408 62.300 -0.002 0.000 0.874 100 V CB 1.459 33.281 31.823 -0.002 0.000 1.002 100 V HN 0.695 nan 8.190 nan 0.000 0.424 101 D N 2.763 123.161 120.400 -0.003 0.000 2.432 101 D HA 0.253 4.893 4.640 -0.000 0.000 0.258 101 D C 0.953 177.251 176.300 -0.004 0.000 1.146 101 D CA -0.590 53.408 54.000 -0.004 0.000 1.015 101 D CB 1.008 41.805 40.800 -0.004 0.000 1.107 101 D HN 0.413 nan 8.370 nan 0.000 0.529 102 E N -0.316 119.881 120.200 -0.004 0.000 2.187 102 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 102 E C 1.555 178.152 176.600 -0.005 0.000 1.004 102 E CA 1.927 58.324 56.400 -0.005 0.000 0.813 102 E CB -0.708 28.989 29.700 -0.004 0.000 0.736 102 E HN 0.498 nan 8.360 nan 0.000 0.468 103 S N -0.389 115.308 115.700 -0.006 0.000 2.634 103 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 103 S C 0.517 175.112 174.600 -0.007 0.000 0.952 103 S CA 0.148 58.344 58.200 -0.007 0.000 0.930 103 S CB -0.261 62.935 63.200 -0.008 0.000 0.780 103 S HN 0.214 nan 8.310 nan 0.000 0.498 104 N N 1.254 119.950 118.700 -0.007 0.000 2.776 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 104 N C -0.442 175.063 175.510 -0.008 0.000 1.112 104 N CA 0.822 53.868 53.050 -0.008 0.000 0.733 104 N CB -1.498 36.983 38.487 -0.009 0.000 1.097 104 N HN 0.746 nan 8.380 nan 0.000 0.558 105 K N 0.355 120.751 120.400 -0.007 0.000 2.285 105 K HA 0.553 4.873 4.320 -0.000 0.000 0.286 105 K C -0.258 176.338 176.600 -0.008 0.000 1.072 105 K CA 0.098 56.381 56.287 -0.007 0.000 0.913 105 K CB 0.367 32.863 32.500 -0.007 0.000 1.067 105 K HN 0.262 nan 8.250 nan 0.000 0.479 106 A N 3.473 126.285 122.820 -0.012 0.000 2.303 106 A HA 0.414 4.734 4.320 -0.000 0.000 0.317 106 A C -0.497 177.076 177.584 -0.020 0.000 1.149 106 A CA -0.540 51.488 52.037 -0.015 0.000 0.822 106 A CB 1.107 20.096 19.000 -0.019 0.000 1.131 106 A HN 0.698 nan 8.150 nan 0.000 0.493 107 T N 2.336 116.884 114.554 -0.010 0.000 2.795 107 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 107 T C -0.497 174.199 174.700 -0.006 0.000 0.980 107 T CA 0.045 62.144 62.100 -0.003 0.000 1.012 107 T CB 0.232 69.108 68.868 0.013 0.000 0.936 107 T HN 0.424 nan 8.240 nan 0.000 0.457 108 L N 3.071 124.274 121.223 -0.034 0.000 2.356 108 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 108 L C -0.037 176.921 176.870 0.146 0.000 0.996 108 L CA -0.871 53.949 54.840 -0.033 0.000 0.822 108 L CB 1.913 43.705 42.059 -0.445 0.000 1.256 108 L HN 0.395 nan 8.230 nan 0.000 0.413 109 K N 2.260 122.829 120.400 0.281 0.000 2.235 109 K HA 0.379 4.699 4.320 -0.000 0.000 0.266 109 K C -0.481 176.420 176.600 0.502 0.000 0.980 109 K CA -0.716 55.778 56.287 0.344 0.000 0.849 109 K CB 0.962 33.590 32.500 0.214 0.000 1.098 109 K HN 0.493 nan 8.250 nan 0.000 0.445 110 N N 3.269 122.303 118.700 0.557 0.000 2.412 110 N HA -0.083 4.657 4.740 -0.000 0.000 0.258 110 N C 0.400 176.136 175.510 0.377 0.000 1.236 110 N CA 0.296 53.607 53.050 0.435 0.000 0.882 110 N CB 0.193 38.981 38.487 0.501 0.000 1.066 110 N HN 0.539 nan 8.380 nan 0.000 0.465 111 Y N 2.498 122.880 120.300 0.137 0.000 2.062 111 Y HA -0.418 4.132 4.550 -0.000 0.000 0.273 111 Y C 1.912 177.863 175.900 0.086 0.000 1.206 111 Y CA 1.839 60.000 58.100 0.101 0.000 1.125 111 Y CB -0.308 38.186 38.460 0.057 0.000 0.951 111 Y HN 0.719 nan 8.280 nan 0.000 0.501 112 F N -0.781 119.263 119.950 0.156 0.000 2.095 112 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 112 F C 1.694 177.370 175.800 -0.207 0.000 1.104 112 F CA 2.076 60.024 58.000 -0.086 0.000 1.232 112 F CB -0.857 37.965 39.000 -0.297 0.000 0.987 112 F HN 0.114 nan 8.300 nan 0.000 0.475 113 W N 0.174 121.578 121.300 0.174 0.000 2.392 113 W HA -0.024 4.636 4.660 -0.000 0.000 0.279 113 W C 2.522 179.019 176.519 -0.038 0.000 1.225 113 W CA 1.259 58.660 57.345 0.094 0.000 1.233 113 W CB -0.904 28.718 29.460 0.270 0.000 1.122 113 W HN 0.112 nan 8.180 nan 0.000 0.561 114 A N -0.202 122.664 122.820 0.076 0.000 1.930 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 114 A C 1.938 179.408 177.584 -0.191 0.000 1.176 114 A CA 1.332 53.343 52.037 -0.043 0.000 0.632 114 A CB -0.798 18.151 19.000 -0.085 0.000 0.819 114 A HN 0.299 nan 8.150 nan 0.000 0.445 115 M N 0.347 119.746 119.600 -0.335 0.000 2.082 115 M HA -0.151 4.329 4.480 -0.000 0.000 0.258 115 M C 1.787 177.920 176.300 -0.278 0.000 1.069 115 M CA 2.268 57.360 55.300 -0.346 0.000 1.102 115 M CB -0.324 32.070 32.600 -0.344 0.000 1.336 115 M HN 0.590 nan 8.290 nan 0.000 0.404 116 I N -1.923 118.439 120.570 -0.346 0.000 3.749 116 I HA 0.185 4.355 4.170 -0.000 0.000 0.314 116 I C -0.248 175.810 176.117 -0.098 0.000 1.267 116 I CA -0.294 60.851 61.300 -0.259 0.000 1.169 116 I CB -0.506 37.265 38.000 -0.382 0.000 1.009 116 I HN 0.108 nan 8.210 nan 0.000 0.444 117 E N 1.489 121.650 120.200 -0.066 0.000 2.413 117 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 117 E C 0.755 177.339 176.600 -0.027 0.000 1.015 117 E CA 0.663 57.055 56.400 -0.014 0.000 0.916 117 E CB 0.549 30.236 29.700 -0.023 0.000 0.947 117 E HN 0.485 nan 8.360 nan 0.000 0.440 118 S N -0.160 115.534 115.700 -0.009 0.000 2.981 118 S HA -0.237 4.233 4.470 -0.000 0.000 0.274 118 S C 0.059 174.655 174.600 -0.006 0.000 1.297 118 S CA 0.654 58.847 58.200 -0.011 0.000 1.266 118 S CB -1.050 62.139 63.200 -0.019 0.000 1.542 118 S HN 0.482 nan 8.310 nan 0.000 0.674 119 L N 3.304 124.520 121.223 -0.012 0.000 2.331 119 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 119 L C -0.223 176.675 176.870 0.046 0.000 1.106 119 L CA 0.391 55.228 54.840 -0.006 0.000 0.824 119 L CB 0.590 42.606 42.059 -0.071 0.000 1.142 119 L HN 0.004 nan 8.230 nan 0.000 0.443 120 D N 3.066 123.513 120.400 0.079 0.000 2.269 120 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 120 D C -1.026 175.358 176.300 0.139 0.000 0.992 120 D CA -0.128 53.922 54.000 0.083 0.000 0.894 120 D CB 2.443 43.270 40.800 0.044 0.000 1.248 120 D HN 0.340 nan 8.370 nan 0.000 0.468 121 V N 1.799 121.758 119.914 0.075 0.000 2.349 121 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 121 V C -2.692 173.362 176.094 -0.067 0.000 1.014 121 V CA -2.105 60.197 62.300 0.002 0.000 0.826 121 V CB 1.774 33.612 31.823 0.025 0.000 1.009 121 V HN 0.327 nan 8.190 nan 0.000 0.431 122 P HA 0.136 nan 4.420 nan 0.000 0.269 122 P C 0.416 177.654 177.300 -0.104 0.000 1.215 122 P CA 0.180 63.224 63.100 -0.093 0.000 0.780 122 P CB 0.809 32.450 31.700 -0.098 0.000 0.898 123 N N 1.962 120.618 118.700 -0.074 0.000 2.149 123 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 123 N C 1.809 177.276 175.510 -0.072 0.000 1.019 123 N CA 1.799 54.808 53.050 -0.067 0.000 0.857 123 N CB -0.919 37.539 38.487 -0.047 0.000 0.997 123 N HN 0.450 nan 8.380 nan 0.000 0.426 124 A N 0.305 123.080 122.820 -0.074 0.000 2.084 124 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 124 A C 2.112 179.633 177.584 -0.103 0.000 1.161 124 A CA 1.043 53.037 52.037 -0.072 0.000 0.653 124 A CB -0.787 18.172 19.000 -0.069 0.000 0.802 124 A HN 0.441 nan 8.150 nan 0.000 0.457 125 I N 0.044 120.516 120.570 -0.163 0.000 2.830 125 I HA -0.135 4.035 4.170 -0.000 0.000 0.263 125 I C 2.324 178.358 176.117 -0.137 0.000 1.230 125 I CA 1.473 62.645 61.300 -0.214 0.000 1.480 125 I CB -0.234 37.515 38.000 -0.418 0.000 1.095 125 I HN 0.517 nan 8.210 nan 0.000 0.455 126 T N -2.844 111.653 114.554 -0.095 0.000 3.129 126 T HA 0.057 4.407 4.350 -0.000 0.000 0.251 126 T C 1.539 176.226 174.700 -0.022 0.000 1.117 126 T CA 0.056 62.121 62.100 -0.058 0.000 1.034 126 T CB -0.138 68.699 68.868 -0.051 0.000 0.968 126 T HN 0.241 nan 8.240 nan 0.000 0.526 127 K N 1.357 121.745 120.400 -0.020 0.000 2.209 127 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 127 K C 1.600 178.210 176.600 0.016 0.000 1.048 127 K CA 1.524 57.815 56.287 0.007 0.000 0.940 127 K CB -0.115 32.386 32.500 0.002 0.000 0.729 127 K HN 0.710 nan 8.250 nan 0.000 0.451 128 T N -2.302 112.258 114.554 0.010 0.000 2.664 128 T HA 0.121 4.471 4.350 -0.000 0.000 0.232 128 T C 0.591 175.310 174.700 0.031 0.000 0.958 128 T CA -0.581 61.535 62.100 0.027 0.000 1.095 128 T CB 0.391 69.282 68.868 0.038 0.000 1.938 128 T HN 0.105 nan 8.240 nan 0.000 0.536 129 T N 0.213 114.801 114.554 0.057 0.000 2.856 129 T HA 0.184 4.534 4.350 -0.000 0.000 0.306 129 T C 1.070 175.799 174.700 0.048 0.000 1.062 129 T CA -0.480 61.666 62.100 0.076 0.000 1.083 129 T CB -0.002 68.949 68.868 0.137 0.000 0.984 129 T HN 0.473 nan 8.240 nan 0.000 0.542 130 N N 0.276 119.007 118.700 0.053 0.000 2.149 130 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 130 N C 1.343 176.747 175.510 -0.175 0.000 1.019 130 N CA 1.074 54.111 53.050 -0.023 0.000 0.857 130 N CB -0.681 37.872 38.487 0.111 0.000 0.997 130 N HN 0.767 nan 8.380 nan 0.000 0.426 131 F N 1.919 121.773 119.950 -0.160 0.000 2.120 131 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 131 F C 2.200 177.904 175.800 -0.160 0.000 1.095 131 F CA 1.520 59.396 58.000 -0.207 0.000 1.249 131 F CB -0.393 38.630 39.000 0.039 0.000 0.995 131 F HN 0.033 nan 8.300 nan 0.000 0.480 132 A N 0.755 123.477 122.820 -0.163 0.000 1.940 132 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 132 A C 2.250 179.685 177.584 -0.248 0.000 1.176 132 A CA 2.117 54.040 52.037 -0.189 0.000 0.631 132 A CB -1.220 17.769 19.000 -0.019 0.000 0.814 132 A HN 0.556 nan 8.150 nan 0.000 0.446 133 I N -0.168 120.254 120.570 -0.248 0.000 2.193 133 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 133 I C 2.167 178.109 176.117 -0.293 0.000 1.084 133 I CA 0.724 61.902 61.300 -0.203 0.000 1.365 133 I CB -0.341 37.550 38.000 -0.180 0.000 1.064 133 I HN 0.205 nan 8.210 nan 0.000 0.410 134 I N 1.018 121.245 120.570 -0.570 0.000 2.151 134 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 134 I C 2.299 178.018 176.117 -0.663 0.000 1.080 134 I CA 2.010 62.866 61.300 -0.741 0.000 1.339 134 I CB -1.371 35.843 38.000 -1.310 0.000 1.039 134 I HN 0.339 nan 8.210 nan 0.000 0.409 135 D N -0.333 119.642 120.400 -0.710 0.000 2.219 135 D HA -0.255 4.385 4.640 -0.000 0.000 0.205 135 D C 2.197 178.395 176.300 -0.171 0.000 0.970 135 D CA 0.920 54.664 54.000 -0.425 0.000 0.851 135 D CB -0.104 40.352 40.800 -0.572 0.000 0.943 135 D HN 0.388 nan 8.370 nan 0.000 0.488 136 Y N 0.048 120.196 120.300 -0.254 0.000 2.184 136 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 136 Y C 1.751 177.578 175.900 -0.122 0.000 1.129 136 Y CA 0.912 58.922 58.100 -0.150 0.000 1.144 136 Y CB -0.432 37.943 38.460 -0.141 0.000 0.995 136 Y HN -0.051 nan 8.280 nan 0.000 0.513 137 L N 0.778 121.839 121.223 -0.270 0.000 2.017 137 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 137 L C 0.613 177.352 176.870 -0.219 0.000 1.073 137 L CA 1.443 56.125 54.840 -0.265 0.000 0.745 137 L CB -0.793 41.202 42.059 -0.105 0.000 0.894 137 L HN 0.172 nan 8.230 nan 0.000 0.432 138 I N 0.161 120.648 120.570 -0.138 0.000 2.307 138 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 138 I C -0.798 175.344 176.117 0.041 0.000 1.054 138 I CA -0.278 61.026 61.300 0.005 0.000 1.218 138 I CB 0.739 38.818 38.000 0.132 0.000 1.398 138 I HN 0.008 nan 8.210 nan 0.000 0.475 139 D N 8.540 128.928 120.400 -0.019 0.000 2.548 139 D HA 0.175 4.815 4.640 -0.000 0.000 0.214 139 D C -2.176 174.094 176.300 -0.051 0.000 1.345 139 D CA -1.335 52.646 54.000 -0.030 0.000 0.945 139 D CB 2.458 43.201 40.800 -0.095 0.000 1.499 139 D HN 0.080 nan 8.370 nan 0.000 0.579 140 P HA -0.044 nan 4.420 nan 0.000 0.230 140 P C 0.568 177.839 177.300 -0.048 0.000 1.158 140 P CA 0.435 63.499 63.100 -0.061 0.000 0.769 140 P CB 0.435 32.067 31.700 -0.113 0.000 0.807 141 N N 0.035 118.709 118.700 -0.044 0.000 2.463 141 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 141 N C 1.391 176.875 175.510 -0.044 0.000 1.078 141 N CA 0.772 53.801 53.050 -0.034 0.000 0.902 141 N CB 0.265 38.738 38.487 -0.023 0.000 0.970 141 N HN 0.377 nan 8.380 nan 0.000 0.451 142 K N -0.256 120.102 120.400 -0.070 0.000 2.443 142 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 142 K C -0.014 176.531 176.600 -0.091 0.000 1.278 142 K CA -0.319 55.915 56.287 -0.089 0.000 0.925 142 K CB 0.425 32.830 32.500 -0.157 0.000 1.225 142 K HN -0.004 nan 8.250 nan 0.000 0.514 143 N N 2.163 120.804 118.700 -0.099 0.000 2.415 143 N HA -0.008 4.732 4.740 -0.000 0.000 0.248 143 N C 0.516 175.986 175.510 -0.068 0.000 1.271 143 N CA 0.187 53.177 53.050 -0.100 0.000 0.913 143 N CB 0.410 38.833 38.487 -0.106 0.000 1.129 143 N HN 0.032 nan 8.380 nan 0.000 0.444 144 N N 0.160 118.812 118.700 -0.079 0.000 2.331 144 N HA 0.068 4.808 4.740 -0.000 0.000 0.180 144 N C -0.070 175.413 175.510 -0.046 0.000 1.019 144 N CA 0.698 53.713 53.050 -0.059 0.000 0.881 144 N CB 0.128 38.570 38.487 -0.076 0.000 0.972 144 N HN 0.445 nan 8.380 nan 0.000 0.435 145 L N 0.124 121.301 121.223 -0.077 0.000 2.342 145 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 145 L C -0.107 176.820 176.870 0.095 0.000 1.008 145 L CA -1.058 53.766 54.840 -0.027 0.000 0.818 145 L CB 1.760 43.618 42.059 -0.335 0.000 1.296 145 L HN -0.054 nan 8.230 nan 0.000 0.427 146 M N 2.318 122.048 119.600 0.216 0.000 2.248 146 M HA 0.336 4.816 4.480 -0.000 0.000 0.337 146 M C -0.085 176.259 176.300 0.073 0.000 1.121 146 M CA 0.321 55.670 55.300 0.081 0.000 1.155 146 M CB 0.746 33.376 32.600 0.049 0.000 1.514 146 M HN 0.672 nan 8.290 nan 0.000 0.452 147 S N 2.914 118.505 115.700 -0.182 0.000 2.547 147 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 147 S C -1.115 173.285 174.600 -0.333 0.000 1.150 147 S CA -0.802 57.340 58.200 -0.097 0.000 0.850 147 S CB 0.628 63.910 63.200 0.137 0.000 1.118 147 S HN 0.656 nan 8.310 nan 0.000 0.461 148 Y N 0.963 121.281 120.300 0.031 0.000 2.706 148 Y HA 0.635 5.185 4.550 -0.000 0.000 0.255 148 Y C 1.165 177.273 175.900 0.346 0.000 1.163 148 Y CA 0.212 58.365 58.100 0.089 0.000 1.174 148 Y CB 0.993 39.391 38.460 -0.103 0.000 1.200 148 Y HN 1.375 nan 8.280 nan 0.000 0.544 149 G N 0.318 109.367 108.800 0.416 0.000 2.334 149 G HA2 0.140 4.100 3.960 -0.000 0.000 0.566 149 G HA3 0.140 4.100 3.960 -0.000 0.000 0.566 149 G C -1.826 173.265 174.900 0.319 0.000 1.413 149 G CA -1.154 44.070 45.100 0.206 0.000 0.993 149 G HN 0.131 nan 8.290 nan 0.000 0.642 150 Y N -1.452 118.859 120.300 0.018 0.000 2.477 150 Y HA 0.863 5.413 4.550 -0.000 0.000 0.347 150 Y C -0.902 174.855 175.900 -0.237 0.000 0.981 150 Y CA -2.402 55.800 58.100 0.170 0.000 1.033 150 Y CB 1.439 40.132 38.460 0.388 0.000 1.245 150 Y HN 0.518 nan 8.280 nan 0.000 0.455 151 F N 4.280 124.466 119.950 0.393 0.000 2.520 151 F HA 0.808 5.335 4.527 -0.000 0.000 0.322 151 F C -0.700 175.366 175.800 0.443 0.000 1.103 151 F CA -1.036 57.080 58.000 0.193 0.000 0.926 151 F CB 1.924 40.941 39.000 0.027 0.000 1.154 151 F HN 0.642 nan 8.300 nan 0.000 0.453 152 F N -0.025 120.163 119.950 0.396 0.000 2.890 152 F HA 0.295 4.822 4.527 -0.000 0.000 0.326 152 F C -1.755 174.081 175.800 0.060 0.000 1.143 152 F CA -1.431 56.689 58.000 0.200 0.000 0.906 152 F CB 0.674 39.769 39.000 0.158 0.000 1.303 152 F HN 0.317 nan 8.300 nan 0.000 0.447 153 N N 1.276 119.858 118.700 -0.197 0.000 2.430 153 N HA 0.197 4.937 4.740 -0.000 0.000 0.265 153 N C 0.643 176.143 175.510 -0.017 0.000 1.100 153 N CA 0.622 53.281 53.050 -0.651 0.000 0.961 153 N CB 1.675 39.362 38.487 -1.333 0.000 1.075 153 N HN 0.732 nan 8.380 nan 0.000 0.478 154 S N 2.093 117.824 115.700 0.052 0.000 2.392 154 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 154 S C 1.937 176.608 174.600 0.118 0.000 1.041 154 S CA 1.884 60.212 58.200 0.213 0.000 1.026 154 S CB -0.333 62.897 63.200 0.051 0.000 0.845 154 S HN 0.852 nan 8.310 nan 0.000 0.465 155 S N 2.710 118.388 115.700 -0.037 0.000 2.383 155 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 155 S C 1.971 176.498 174.600 -0.121 0.000 1.030 155 S CA 1.292 59.447 58.200 -0.075 0.000 1.002 155 S CB -1.070 62.064 63.200 -0.110 0.000 0.829 155 S HN 0.755 nan 8.310 nan 0.000 0.467 156 I N -2.272 118.147 120.570 -0.252 0.000 2.264 156 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 156 I C 1.383 177.199 176.117 -0.502 0.000 1.111 156 I CA 1.609 62.626 61.300 -0.472 0.000 1.382 156 I CB -0.458 37.044 38.000 -0.829 0.000 1.060 156 I HN 0.178 nan 8.210 nan 0.000 0.418 157 F N 1.082 120.917 119.950 -0.190 0.000 2.654 157 F HA 0.527 5.054 4.527 -0.000 0.000 0.303 157 F C 2.171 177.962 175.800 -0.016 0.000 1.099 157 F CA -0.158 57.739 58.000 -0.171 0.000 1.270 157 F CB -0.114 38.678 39.000 -0.348 0.000 1.024 157 F HN 0.053 nan 8.300 nan 0.000 0.548 158 A N 0.033 122.930 122.820 0.128 0.000 2.167 158 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 158 A C 1.720 179.344 177.584 0.066 0.000 1.151 158 A CA 0.701 52.791 52.037 0.088 0.000 0.735 158 A CB -0.889 18.133 19.000 0.036 0.000 0.802 158 A HN 0.268 nan 8.150 nan 0.000 0.467 159 G N -0.587 108.248 108.800 0.058 0.000 2.562 159 G HA2 0.388 4.348 3.960 -0.000 0.000 0.275 159 G HA3 0.388 4.348 3.960 -0.000 0.000 0.275 159 G C -0.079 174.851 174.900 0.050 0.000 1.196 159 G CA -0.652 44.472 45.100 0.041 0.000 0.908 159 G HN 0.142 nan 8.290 nan 0.000 0.524 160 K N 0.194 120.614 120.400 0.034 0.000 2.484 160 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 160 K C 0.649 177.268 176.600 0.031 0.000 1.013 160 K CA 0.044 56.349 56.287 0.031 0.000 1.029 160 K CB 0.646 33.159 32.500 0.020 0.000 0.902 160 K HN 0.527 nan 8.250 nan 0.000 0.481 161 A N 3.163 125.998 122.820 0.026 0.000 2.322 161 A HA 0.270 4.590 4.320 -0.000 0.000 0.269 161 A C 0.304 177.898 177.584 0.017 0.000 1.094 161 A CA -0.379 51.666 52.037 0.012 0.000 0.807 161 A CB 0.195 19.187 19.000 -0.013 0.000 1.047 161 A HN 0.770 nan 8.150 nan 0.000 0.487 162 T N -0.088 114.472 114.554 0.009 0.000 2.899 162 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 162 T C 0.445 175.137 174.700 -0.014 0.000 1.004 162 T CA -0.248 61.858 62.100 0.010 0.000 1.043 162 T CB 0.384 69.259 68.868 0.012 0.000 1.013 162 T HN 0.860 nan 8.240 nan 0.000 0.518 163 I N -0.452 120.097 120.570 -0.035 0.000 3.021 163 I HA 0.493 4.663 4.170 -0.000 0.000 0.303 163 I C -0.020 176.052 176.117 -0.075 0.000 1.044 163 I CA -1.179 60.078 61.300 -0.073 0.000 1.266 163 I CB 0.469 38.377 38.000 -0.154 0.000 1.447 163 I HN 0.414 nan 8.210 nan 0.000 0.593 164 N N 2.321 120.977 118.700 -0.073 0.000 2.513 164 N HA 0.258 4.998 4.740 -0.000 0.000 0.274 164 N C -0.614 174.860 175.510 -0.061 0.000 1.189 164 N CA -0.400 52.614 53.050 -0.059 0.000 0.975 164 N CB 0.569 39.024 38.487 -0.053 0.000 1.157 164 N HN 0.515 nan 8.380 nan 0.000 0.465 165 R N 1.519 121.991 120.500 -0.047 0.000 2.583 165 R HA -0.051 4.289 4.340 -0.000 0.000 0.274 165 R C 0.494 176.762 176.300 -0.054 0.000 0.998 165 R CA 0.406 56.483 56.100 -0.039 0.000 1.081 165 R CB 0.160 30.442 30.300 -0.030 0.000 0.940 165 R HN 0.614 nan 8.270 nan 0.000 0.413 166 K N 1.025 121.405 120.400 -0.034 0.000 3.274 166 K HA -0.296 4.024 4.320 -0.000 0.000 0.300 166 K C 0.197 176.665 176.600 -0.221 0.000 1.230 166 K CA 0.809 56.955 56.287 -0.236 0.000 0.884 166 K CB -1.590 30.727 32.500 -0.306 0.000 1.242 166 K HN 0.971 nan 8.250 nan 0.000 0.467 167 A N -0.074 122.698 122.820 -0.081 0.000 2.745 167 A HA -0.285 4.035 4.320 -0.000 0.000 0.296 167 A C 0.200 177.748 177.584 -0.061 0.000 1.500 167 A CA 2.119 54.123 52.037 -0.055 0.000 0.766 167 A CB -1.244 17.766 19.000 0.017 0.000 1.030 167 A HN 0.589 nan 8.150 nan 0.000 0.489 168 E N -0.850 119.305 120.200 -0.075 0.000 2.303 168 E HA 0.563 4.913 4.350 -0.000 0.000 0.254 168 E C 0.102 176.670 176.600 -0.053 0.000 0.979 168 E CA -0.615 55.745 56.400 -0.067 0.000 0.843 168 E CB 0.855 30.507 29.700 -0.081 0.000 1.245 168 E HN 0.316 nan 8.360 nan 0.000 0.413 169 T N 1.061 115.588 114.554 -0.045 0.000 2.851 169 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 169 T C -0.335 174.348 174.700 -0.027 0.000 0.977 169 T CA -0.056 62.023 62.100 -0.037 0.000 1.126 169 T CB 0.659 69.509 68.868 -0.030 0.000 0.916 169 T HN 0.194 nan 8.240 nan 0.000 0.529 170 S N 1.484 117.174 115.700 -0.018 0.000 2.677 170 S HA 0.642 5.112 4.470 -0.000 0.000 0.304 170 S C 0.124 174.736 174.600 0.021 0.000 1.108 170 S CA -0.999 57.199 58.200 -0.002 0.000 0.944 170 S CB 1.553 64.750 63.200 -0.006 0.000 1.127 170 S HN 0.851 nan 8.310 nan 0.000 0.511 171 S N 0.904 116.629 115.700 0.042 0.000 2.580 171 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 171 S C 1.248 175.904 174.600 0.092 0.000 1.329 171 S CA -0.237 58.005 58.200 0.070 0.000 1.036 171 S CB 0.980 64.231 63.200 0.086 0.000 0.919 171 S HN 0.858 nan 8.310 nan 0.000 0.515 172 A N 1.274 124.152 122.820 0.097 0.000 1.978 172 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 172 A C 1.997 179.661 177.584 0.133 0.000 1.170 172 A CA 2.170 54.258 52.037 0.085 0.000 0.636 172 A CB -1.601 17.422 19.000 0.038 0.000 0.810 172 A HN 1.139 nan 8.150 nan 0.000 0.448 173 H N 0.005 119.150 119.070 0.125 0.000 2.290 173 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 173 H C 1.498 176.939 175.328 0.187 0.000 1.087 173 H CA 2.187 58.386 56.048 0.253 0.000 1.291 173 H CB -0.044 29.818 29.762 0.168 0.000 1.369 173 H HN 0.402 nan 8.280 nan 0.000 0.492 174 D N -0.325 120.180 120.400 0.174 0.000 2.144 174 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 174 D C 2.413 178.710 176.300 -0.005 0.000 0.978 174 D CA 1.283 55.325 54.000 0.070 0.000 0.833 174 D CB -0.532 40.320 40.800 0.086 0.000 0.961 174 D HN 0.409 nan 8.370 nan 0.000 0.470 175 V N 0.357 120.265 119.914 -0.011 0.000 2.453 175 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 175 V C 2.056 178.044 176.094 -0.177 0.000 1.048 175 V CA 1.907 64.167 62.300 -0.067 0.000 1.049 175 V CB -0.371 31.420 31.823 -0.053 0.000 0.672 175 V HN 0.114 nan 8.190 nan 0.000 0.457 176 A N 0.186 122.870 122.820 -0.226 0.000 1.877 176 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 176 A C 2.310 179.467 177.584 -0.711 0.000 1.186 176 A CA 1.964 53.611 52.037 -0.649 0.000 0.620 176 A CB -0.687 18.120 19.000 -0.322 0.000 0.822 176 A HN 0.562 nan 8.150 nan 0.000 0.443 177 K N -0.703 119.626 120.400 -0.118 0.000 2.044 177 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 177 K C 2.373 178.987 176.600 0.024 0.000 1.049 177 K CA 1.847 58.153 56.287 0.030 0.000 0.927 177 K CB -0.277 32.162 32.500 -0.103 0.000 0.713 177 K HN 0.532 nan 8.250 nan 0.000 0.443 178 R N 1.037 121.514 120.500 -0.038 0.000 2.070 178 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 178 R C 2.370 178.678 176.300 0.013 0.000 1.137 178 R CA 1.430 57.534 56.100 0.008 0.000 0.945 178 R CB -0.283 30.014 30.300 -0.005 0.000 0.845 178 R HN 0.127 nan 8.270 nan 0.000 0.430 179 I N 0.429 120.951 120.570 -0.079 0.000 2.179 179 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 179 I C 1.864 178.091 176.117 0.183 0.000 1.088 179 I CA 1.074 62.368 61.300 -0.011 0.000 1.357 179 I CB -0.288 37.632 38.000 -0.133 0.000 1.051 179 I HN 0.147 nan 8.210 nan 0.000 0.409 180 F N 0.907 120.951 119.950 0.157 0.000 2.171 180 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 180 F C 2.811 178.678 175.800 0.111 0.000 1.090 180 F CA 0.897 59.011 58.000 0.189 0.000 1.293 180 F CB -1.608 37.588 39.000 0.326 0.000 1.013 180 F HN 0.008 nan 8.300 nan 0.000 0.486 181 S N -0.276 115.603 115.700 0.298 0.000 2.368 181 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 181 S C 2.016 176.657 174.600 0.069 0.000 1.029 181 S CA 1.260 59.574 58.200 0.190 0.000 0.988 181 S CB -0.204 63.111 63.200 0.192 0.000 0.838 181 S HN 0.158 nan 8.310 nan 0.000 0.462 182 K N 1.723 122.172 120.400 0.081 0.000 2.025 182 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 182 K C 1.955 178.553 176.600 -0.002 0.000 1.049 182 K CA 1.491 57.804 56.287 0.044 0.000 0.933 182 K CB -0.564 31.971 32.500 0.058 0.000 0.714 182 K HN 0.357 nan 8.250 nan 0.000 0.438 183 V N -1.797 118.125 119.914 0.013 0.000 3.306 183 V HA 0.054 4.174 4.120 -0.000 0.000 0.264 183 V C 0.049 176.087 176.094 -0.093 0.000 1.149 183 V CA 0.572 62.849 62.300 -0.038 0.000 1.143 183 V CB -0.795 30.956 31.823 -0.120 0.000 0.767 183 V HN 0.477 nan 8.190 nan 0.000 0.476 184 Q N -0.554 119.071 119.800 -0.292 0.000 2.464 184 Q HA -0.177 4.163 4.340 -0.000 0.000 0.304 184 Q C -0.874 174.584 176.000 -0.904 0.000 1.401 184 Q CA 0.717 55.931 55.803 -0.981 0.000 0.806 184 Q CB -1.707 26.502 28.738 -0.881 0.000 1.134 184 Q HN 0.744 nan 8.270 nan 0.000 0.411 185 F N -0.612 119.079 119.950 -0.431 0.000 2.601 185 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 185 F C 0.032 175.856 175.800 0.039 0.000 1.089 185 F CA -0.880 57.067 58.000 -0.089 0.000 0.940 185 F CB 1.877 40.848 39.000 -0.048 0.000 1.273 185 F HN -0.127 nan 8.300 nan 0.000 0.450 186 Q N 3.446 123.412 119.800 0.276 0.000 2.345 186 Q HA 0.483 4.823 4.340 -0.000 0.000 0.268 186 Q C -2.633 173.250 176.000 -0.195 0.000 1.054 186 Q CA -2.191 53.655 55.803 0.072 0.000 0.835 186 Q CB 2.407 31.271 28.738 0.210 0.000 1.339 186 Q HN 0.186 nan 8.270 nan 0.000 0.447 187 P HA 0.196 nan 4.420 nan 0.000 0.277 187 P C -0.697 176.347 177.300 -0.426 0.000 1.240 187 P CA -0.182 62.332 63.100 -0.977 0.000 0.798 187 P CB 0.929 31.688 31.700 -1.568 0.000 0.979 188 T N -2.147 112.195 114.554 -0.352 0.000 2.887 188 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 188 T C -0.326 174.322 174.700 -0.087 0.000 1.021 188 T CA -0.616 61.410 62.100 -0.123 0.000 1.000 188 T CB 0.796 69.633 68.868 -0.052 0.000 1.034 188 T HN 0.218 nan 8.240 nan 0.000 0.467 189 T N 2.284 116.826 114.554 -0.019 0.000 2.794 189 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 189 T C -0.311 174.368 174.700 -0.035 0.000 0.987 189 T CA -0.424 61.669 62.100 -0.011 0.000 0.993 189 T CB 1.455 70.320 68.868 -0.006 0.000 0.939 189 T HN 0.761 nan 8.240 nan 0.000 0.449 190 T N 3.135 117.675 114.554 -0.023 0.000 2.876 190 T HA 0.648 4.998 4.350 -0.000 0.000 0.289 190 T C -0.629 174.006 174.700 -0.108 0.000 1.014 190 T CA -0.536 61.552 62.100 -0.019 0.000 0.986 190 T CB 0.567 69.470 68.868 0.059 0.000 1.021 190 T HN 0.425 nan 8.240 nan 0.000 0.458 191 I N 3.356 123.852 120.570 -0.124 0.000 2.418 191 I HA 0.537 4.707 4.170 -0.000 0.000 0.287 191 I C -0.149 175.868 176.117 -0.168 0.000 1.008 191 I CA -0.625 60.544 61.300 -0.220 0.000 1.104 191 I CB 1.766 39.644 38.000 -0.203 0.000 1.264 191 I HN 0.413 nan 8.210 nan 0.000 0.438 192 Q N 3.858 123.506 119.800 -0.254 0.000 2.462 192 Q HA 0.429 4.769 4.340 -0.000 0.000 0.285 192 Q C -1.531 174.307 176.000 -0.270 0.000 1.035 192 Q CA -0.952 54.764 55.803 -0.144 0.000 0.799 192 Q CB 2.605 31.343 28.738 -0.001 0.000 1.452 192 Q HN 0.607 nan 8.270 nan 0.000 0.404 193 H N 0.073 119.095 119.070 -0.081 0.000 2.548 193 H HA 0.416 4.972 4.556 -0.000 0.000 0.331 193 H C -0.300 175.006 175.328 -0.037 0.000 1.093 193 H CA 0.496 56.493 56.048 -0.085 0.000 1.367 193 H CB 1.492 31.218 29.762 -0.060 0.000 1.455 193 H HN 0.640 nan 8.280 nan 0.000 0.519 194 A N 5.871 128.723 122.820 0.053 0.000 2.553 194 A HA -0.006 4.314 4.320 -0.000 0.000 0.258 194 A C -1.054 176.576 177.584 0.077 0.000 1.069 194 A CA -0.890 51.197 52.037 0.083 0.000 0.767 194 A CB -0.116 18.923 19.000 0.066 0.000 0.997 194 A HN 0.697 nan 8.150 nan 0.000 0.512 195 P HA -0.120 nan 4.420 nan 0.000 0.217 195 P C 0.666 177.977 177.300 0.019 0.000 1.148 195 P CA 1.478 64.592 63.100 0.022 0.000 0.828 195 P CB -0.407 31.286 31.700 -0.012 0.000 0.783 196 S N -0.027 115.689 115.700 0.026 0.000 2.562 196 S HA 0.108 4.578 4.470 -0.000 0.000 0.281 196 S C 1.013 175.630 174.600 0.028 0.000 1.333 196 S CA -0.469 57.744 58.200 0.023 0.000 1.052 196 S CB 0.930 64.146 63.200 0.027 0.000 0.884 196 S HN 0.061 nan 8.310 nan 0.000 0.506 197 E N 1.095 121.306 120.200 0.018 0.000 2.418 197 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 197 E C 1.788 178.404 176.600 0.027 0.000 1.026 197 E CA 1.130 57.540 56.400 0.018 0.000 0.862 197 E CB -0.228 29.476 29.700 0.007 0.000 0.799 197 E HN 0.975 nan 8.360 nan 0.000 0.518 198 T N -1.540 113.033 114.554 0.031 0.000 3.023 198 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 198 T C 0.774 175.512 174.700 0.063 0.000 1.093 198 T CA 0.439 62.561 62.100 0.037 0.000 1.129 198 T CB 0.193 69.079 68.868 0.031 0.000 0.899 198 T HN -0.145 nan 8.240 nan 0.000 0.491 199 D N 2.350 122.795 120.400 0.075 0.000 2.453 199 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 199 D C -1.953 174.409 176.300 0.104 0.000 1.088 199 D CA -2.498 51.565 54.000 0.106 0.000 0.854 199 D CB 2.227 43.084 40.800 0.093 0.000 1.076 199 D HN 0.040 nan 8.370 nan 0.000 0.533 200 P HA 0.082 nan 4.420 nan 0.000 0.255 200 P C 0.206 177.570 177.300 0.106 0.000 1.248 200 P CA -0.081 63.092 63.100 0.122 0.000 0.807 200 P CB 0.576 32.368 31.700 0.154 0.000 1.150 201 R N 0.853 121.349 120.500 -0.006 0.000 2.694 201 R HA 0.170 4.510 4.340 -0.000 0.000 0.268 201 R C 0.461 176.598 176.300 -0.272 0.000 1.061 201 R CA -0.147 55.828 56.100 -0.208 0.000 1.133 201 R CB -0.129 29.958 30.300 -0.355 0.000 1.020 201 R HN -0.017 nan 8.270 nan 0.000 0.475 202 N N 2.274 120.669 118.700 -0.507 0.000 2.437 202 N HA 0.255 4.995 4.740 -0.000 0.000 0.259 202 N C -1.351 173.653 175.510 -0.843 0.000 0.983 202 N CA -0.223 52.334 53.050 -0.823 0.000 0.937 202 N CB 0.605 38.656 38.487 -0.727 0.000 1.122 202 N HN 0.373 nan 8.380 nan 0.000 0.499 203 L N 1.996 122.702 121.223 -0.861 0.000 2.303 203 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 203 L C -0.639 175.628 176.870 -1.006 0.000 1.011 203 L CA -1.202 52.968 54.840 -1.118 0.000 0.818 203 L CB 1.929 43.322 42.059 -1.110 0.000 1.326 203 L HN 0.360 nan 8.230 nan 0.000 0.435 204 L N 1.007 121.701 121.223 -0.883 0.000 2.381 204 L HA 0.648 4.988 4.340 -0.000 0.000 0.274 204 L C -1.621 174.965 176.870 -0.473 0.000 0.988 204 L CA -0.085 54.403 54.840 -0.586 0.000 0.824 204 L CB 1.414 43.234 42.059 -0.398 0.000 1.263 204 L HN 0.308 nan 8.230 nan 0.000 0.410 205 F N 4.747 124.723 119.950 0.043 0.000 2.577 205 F HA 0.580 5.107 4.527 -0.000 0.000 0.318 205 F C -0.216 175.673 175.800 0.149 0.000 1.065 205 F CA -0.965 57.148 58.000 0.189 0.000 0.929 205 F CB 1.614 40.763 39.000 0.247 0.000 1.237 205 F HN 0.077 nan 8.300 nan 0.000 0.468 206 I N 2.532 123.376 120.570 0.457 0.000 2.385 206 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 206 I C -0.485 175.769 176.117 0.230 0.000 0.988 206 I CA -0.720 60.731 61.300 0.252 0.000 1.265 206 I CB 1.033 39.214 38.000 0.301 0.000 1.388 206 I HN 0.563 nan 8.210 nan 0.000 0.480 207 N N 5.447 124.084 118.700 -0.105 0.000 2.242 207 N HA 0.453 5.193 4.740 -0.000 0.000 0.292 207 N C -1.472 173.774 175.510 -0.441 0.000 1.125 207 N CA -0.333 52.703 53.050 -0.023 0.000 0.783 207 N CB 2.576 41.102 38.487 0.065 0.000 1.558 207 N HN 0.269 nan 8.380 nan 0.000 0.472 208 F N 1.012 121.051 119.950 0.149 0.000 2.550 208 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 208 F C 0.256 176.066 175.800 0.017 0.000 1.219 208 F CA -0.584 57.385 58.000 -0.051 0.000 1.203 208 F CB 0.980 39.757 39.000 -0.371 0.000 1.436 208 F HN 0.394 nan 8.300 nan 0.000 0.541 209 A N 1.099 124.121 122.820 0.337 0.000 2.423 209 A HA 0.941 5.261 4.320 -0.000 0.000 0.304 209 A C -0.362 177.449 177.584 0.378 0.000 1.104 209 A CA -0.400 51.857 52.037 0.367 0.000 0.757 209 A CB 1.651 20.797 19.000 0.243 0.000 1.313 209 A HN 0.497 nan 8.150 nan 0.000 0.423 210 S N -0.230 115.656 115.700 0.311 0.000 2.776 210 S HA 0.470 4.940 4.470 -0.000 0.000 0.292 210 S C 0.729 175.418 174.600 0.150 0.000 1.187 210 S CA -0.143 58.170 58.200 0.188 0.000 0.834 210 S CB 0.920 64.193 63.200 0.122 0.000 1.199 210 S HN 1.149 nan 8.310 nan 0.000 0.514 211 R N 0.554 121.117 120.500 0.106 0.000 2.193 211 R HA 0.069 4.409 4.340 -0.000 0.000 0.229 211 R C -0.269 176.099 176.300 0.113 0.000 1.110 211 R CA 1.082 57.231 56.100 0.080 0.000 0.988 211 R CB -0.622 29.722 30.300 0.073 0.000 0.871 211 R HN 0.528 nan 8.270 nan 0.000 0.458 212 N N 0.028 118.815 118.700 0.145 0.000 2.296 212 N HA -0.015 4.725 4.740 -0.000 0.000 0.294 212 N C -0.543 175.116 175.510 0.249 0.000 1.033 212 N CA -0.589 52.566 53.050 0.176 0.000 0.839 212 N CB 1.114 39.679 38.487 0.131 0.000 1.395 212 N HN 0.194 nan 8.380 nan 0.000 0.479 213 W N 3.061 124.409 121.300 0.080 0.000 2.338 213 W HA -0.050 4.610 4.660 -0.000 0.000 0.304 213 W C -0.757 175.822 176.519 0.101 0.000 1.212 213 W CA 1.051 58.449 57.345 0.087 0.000 1.264 213 W CB 0.269 29.762 29.460 0.056 0.000 1.142 213 W HN 0.375 nan 8.180 nan 0.000 0.512 214 N N 1.626 120.375 118.700 0.083 0.000 2.626 214 N HA 0.178 4.918 4.740 -0.000 0.000 0.242 214 N C -0.732 174.806 175.510 0.047 0.000 1.005 214 N CA -0.239 52.801 53.050 -0.017 0.000 0.905 214 N CB 0.805 39.312 38.487 0.033 0.000 1.128 214 N HN 0.019 nan 8.380 nan 0.000 0.512 215 R N 1.322 121.845 120.500 0.039 0.000 2.566 215 R HA -0.016 4.324 4.340 -0.000 0.000 0.273 215 R C -0.100 176.223 176.300 0.038 0.000 0.981 215 R CA 0.570 56.694 56.100 0.041 0.000 1.091 215 R CB 0.443 30.742 30.300 -0.002 0.000 0.924 215 R HN 0.233 nan 8.270 nan 0.000 0.411 216 K N 2.666 123.095 120.400 0.048 0.000 2.394 216 K HA 0.190 4.510 4.320 -0.000 0.000 0.260 216 K C -0.286 176.344 176.600 0.048 0.000 0.967 216 K CA -0.680 55.637 56.287 0.049 0.000 0.855 216 K CB 1.868 34.403 32.500 0.059 0.000 1.101 216 K HN 0.356 nan 8.250 nan 0.000 0.433 217 R N 3.345 123.871 120.500 0.044 0.000 2.538 217 R HA 0.066 4.406 4.340 -0.000 0.000 0.282 217 R C -0.567 175.769 176.300 0.060 0.000 1.009 217 R CA 0.209 56.340 56.100 0.052 0.000 1.063 217 R CB 0.240 30.571 30.300 0.051 0.000 0.945 217 R HN 0.560 nan 8.270 nan 0.000 0.414 218 I N 3.415 124.023 120.570 0.064 0.000 2.331 218 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 218 I C 0.571 176.725 176.117 0.062 0.000 0.998 218 I CA -0.339 61.000 61.300 0.064 0.000 1.267 218 I CB 1.826 39.865 38.000 0.066 0.000 1.386 218 I HN 0.604 nan 8.210 nan 0.000 0.476 219 T N 3.384 117.982 114.554 0.073 0.000 2.799 219 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 219 T C -0.364 174.392 174.700 0.093 0.000 0.973 219 T CA -0.235 61.924 62.100 0.098 0.000 1.035 219 T CB 1.398 70.357 68.868 0.151 0.000 0.932 219 T HN 0.729 nan 8.240 nan 0.000 0.469 220 T N 2.577 117.183 114.554 0.086 0.000 2.654 220 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 220 T C -1.608 173.142 174.700 0.084 0.000 1.062 220 T CA -0.957 61.174 62.100 0.051 0.000 1.041 220 T CB 1.586 70.448 68.868 -0.010 0.000 1.417 220 T HN 0.809 nan 8.240 nan 0.000 0.510 221 R N 1.427 121.936 120.500 0.017 0.000 2.533 221 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 221 R C -1.924 174.327 176.300 -0.081 0.000 1.039 221 R CA -0.506 55.615 56.100 0.035 0.000 0.909 221 R CB 1.684 32.017 30.300 0.055 0.000 1.195 221 R HN 0.463 nan 8.270 nan 0.000 0.438 222 V N 3.950 123.783 119.914 -0.136 0.000 2.472 222 V HA 0.272 4.392 4.120 -0.000 0.000 0.290 222 V C -0.005 176.107 176.094 0.030 0.000 1.037 222 V CA -0.417 61.725 62.300 -0.264 0.000 0.908 222 V CB 1.575 32.960 31.823 -0.730 0.000 0.985 222 V HN 0.729 nan 8.190 nan 0.000 0.454 223 D N 2.428 122.840 120.400 0.020 0.000 2.228 223 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 223 D C 0.906 177.296 176.300 0.149 0.000 0.995 223 D CA -0.634 53.420 54.000 0.090 0.000 0.903 223 D CB 2.398 43.219 40.800 0.035 0.000 1.205 223 D HN 0.380 nan 8.370 nan 0.000 0.459 224 I N 2.913 123.583 120.570 0.165 0.000 2.399 224 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 224 I C 2.387 178.564 176.117 0.101 0.000 1.146 224 I CA 1.610 63.009 61.300 0.165 0.000 1.412 224 I CB -0.159 37.898 38.000 0.094 0.000 1.076 224 I HN 0.494 nan 8.210 nan 0.000 0.432 225 K N -0.059 120.382 120.400 0.067 0.000 2.362 225 K HA -0.171 4.149 4.320 -0.000 0.000 0.200 225 K C 1.489 178.120 176.600 0.053 0.000 1.046 225 K CA 1.308 57.624 56.287 0.048 0.000 0.952 225 K CB -0.403 32.115 32.500 0.032 0.000 0.753 225 K HN 0.421 nan 8.250 nan 0.000 0.466 226 Q N 1.121 120.961 119.800 0.067 0.000 2.291 226 Q HA 0.130 4.470 4.340 -0.000 0.000 0.211 226 Q C -0.682 175.373 176.000 0.092 0.000 0.925 226 Q CA -0.106 55.747 55.803 0.083 0.000 0.949 226 Q CB 0.257 29.055 28.738 0.100 0.000 1.015 226 Q HN 0.267 nan 8.270 nan 0.000 0.477 227 S N 0.267 116.011 115.700 0.073 0.000 3.484 227 S HA -0.122 4.348 4.470 -0.000 0.000 0.384 227 S C 0.043 174.684 174.600 0.069 0.000 0.932 227 S CA 0.031 58.270 58.200 0.064 0.000 1.293 227 S CB -1.238 61.991 63.200 0.048 0.000 0.919 227 S HN 0.291 nan 8.310 nan 0.000 0.540 228 V N 1.775 121.728 119.914 0.065 0.000 2.555 228 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 228 V C 0.966 177.072 176.094 0.021 0.000 1.044 228 V CA -0.030 62.273 62.300 0.006 0.000 1.026 228 V CB 1.478 33.182 31.823 -0.198 0.000 0.981 228 V HN 0.531 nan 8.190 nan 0.000 0.480 229 T N 7.102 121.667 114.554 0.018 0.000 2.758 229 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 229 T C -0.368 174.342 174.700 0.018 0.000 0.981 229 T CA -0.218 61.906 62.100 0.039 0.000 0.965 229 T CB 0.654 69.560 68.868 0.062 0.000 0.927 229 T HN 0.686 nan 8.240 nan 0.000 0.448 230 M N 5.317 124.938 119.600 0.034 0.000 2.181 230 M HA 0.496 4.976 4.480 -0.000 0.000 0.323 230 M C -1.544 174.794 176.300 0.064 0.000 1.004 230 M CA -0.573 54.749 55.300 0.037 0.000 0.941 230 M CB 1.030 33.677 32.600 0.078 0.000 1.579 230 M HN 0.635 nan 8.290 nan 0.000 0.427 231 D N 3.037 123.474 120.400 0.061 0.000 2.579 231 D HA 0.586 5.226 4.640 -0.000 0.000 0.257 231 D C -1.532 174.801 176.300 0.055 0.000 1.176 231 D CA -0.255 53.780 54.000 0.058 0.000 0.914 231 D CB 2.006 42.839 40.800 0.055 0.000 1.431 231 D HN 0.588 nan 8.370 nan 0.000 0.454 232 T N -2.338 112.241 114.554 0.042 0.000 2.908 232 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 232 T C -0.001 174.702 174.700 0.005 0.000 1.034 232 T CA -0.871 61.247 62.100 0.030 0.000 1.010 232 T CB 1.483 70.371 68.868 0.034 0.000 1.068 232 T HN 0.380 nan 8.240 nan 0.000 0.481 233 E N 1.884 122.077 120.200 -0.012 0.000 2.413 233 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 233 E C 0.658 177.238 176.600 -0.032 0.000 1.015 233 E CA -0.271 56.108 56.400 -0.035 0.000 0.916 233 E CB 0.513 30.182 29.700 -0.052 0.000 0.947 233 E HN 0.809 nan 8.360 nan 0.000 0.440 234 T N -0.055 114.478 114.554 -0.036 0.000 2.860 234 T HA 0.052 4.402 4.350 -0.000 0.000 0.299 234 T C 1.148 175.832 174.700 -0.027 0.000 1.045 234 T CA -0.717 61.367 62.100 -0.026 0.000 1.071 234 T CB 0.744 69.596 68.868 -0.028 0.000 0.985 234 T HN 0.430 nan 8.240 nan 0.000 0.537 235 I N 1.930 122.492 120.570 -0.012 0.000 2.423 235 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 235 I C 2.127 178.254 176.117 0.017 0.000 1.151 235 I CA 1.254 62.555 61.300 0.003 0.000 1.421 235 I CB -0.398 37.611 38.000 0.015 0.000 1.079 235 I HN 0.673 nan 8.210 nan 0.000 0.431 236 V N 0.032 119.947 119.914 0.002 0.000 2.358 236 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 236 V C 2.261 178.350 176.094 -0.007 0.000 1.047 236 V CA 2.000 64.300 62.300 0.001 0.000 1.035 236 V CB -0.903 30.910 31.823 -0.016 0.000 0.658 236 V HN 0.436 nan 8.190 nan 0.000 0.452 237 E N -0.154 120.025 120.200 -0.036 0.000 2.358 237 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 237 E C 1.218 177.788 176.600 -0.051 0.000 1.010 237 E CA -0.303 56.059 56.400 -0.065 0.000 0.856 237 E CB 0.004 29.645 29.700 -0.099 0.000 0.795 237 E HN 0.416 nan 8.360 nan 0.000 0.504 238 R N 1.570 122.041 120.500 -0.048 0.000 2.730 238 R HA -0.102 4.238 4.340 -0.000 0.000 0.327 238 R C 0.679 176.886 176.300 -0.154 0.000 0.825 238 R CA 0.651 56.668 56.100 -0.139 0.000 1.130 238 R CB 0.179 30.371 30.300 -0.179 0.000 0.883 238 R HN 0.042 nan 8.270 nan 0.000 0.407 239 S N 2.256 117.857 115.700 -0.165 0.000 2.559 239 S HA 0.307 4.777 4.470 -0.000 0.000 0.226 239 S C 0.092 174.635 174.600 -0.094 0.000 1.000 239 S CA -0.038 58.134 58.200 -0.048 0.000 0.948 239 S CB 0.989 64.218 63.200 0.048 0.000 0.870 239 S HN 0.598 nan 8.310 nan 0.000 0.497 240 A N 0.738 123.366 122.820 -0.320 0.000 2.414 240 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 240 A C -1.714 175.575 177.584 -0.492 0.000 1.054 240 A CA -0.675 51.227 52.037 -0.224 0.000 0.724 240 A CB 1.082 20.019 19.000 -0.104 0.000 1.267 240 A HN 0.373 nan 8.150 nan 0.000 0.418 241 Y N 0.985 121.304 120.300 0.033 0.000 2.457 241 Y HA 0.379 4.929 4.550 -0.000 0.000 0.343 241 Y C 0.686 176.614 175.900 0.047 0.000 0.994 241 Y CA -0.820 57.305 58.100 0.041 0.000 1.031 241 Y CB 2.256 40.744 38.460 0.046 0.000 1.246 241 Y HN 0.801 nan 8.280 nan 0.000 0.449 242 N N 0.561 119.383 118.700 0.203 0.000 2.184 242 N HA 0.176 4.916 4.740 -0.000 0.000 0.206 242 N C -0.926 174.706 175.510 0.203 0.000 1.151 242 N CA 0.069 53.208 53.050 0.148 0.000 0.878 242 N CB 0.843 39.382 38.487 0.087 0.000 1.014 242 N HN 0.401 nan 8.380 nan 0.000 0.512 243 F N 0.388 120.359 119.950 0.035 0.000 2.628 243 F HA 0.727 5.254 4.527 -0.000 0.000 0.309 243 F C -1.773 174.028 175.800 0.002 0.000 1.108 243 F CA -0.997 56.990 58.000 -0.022 0.000 0.971 243 F CB 1.726 40.660 39.000 -0.109 0.000 1.279 243 F HN 0.085 nan 8.300 nan 0.000 0.441 244 A N 3.894 126.614 122.820 -0.167 0.000 2.414 244 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 244 A C -1.996 175.532 177.584 -0.094 0.000 1.054 244 A CA -0.721 51.286 52.037 -0.050 0.000 0.724 244 A CB 1.714 20.698 19.000 -0.027 0.000 1.267 244 A HN 0.580 nan 8.150 nan 0.000 0.418 245 V N 2.731 122.638 119.914 -0.011 0.000 2.328 245 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 245 V C -0.444 175.572 176.094 -0.130 0.000 1.021 245 V CA -0.386 61.881 62.300 -0.056 0.000 0.838 245 V CB 1.213 33.043 31.823 0.011 0.000 0.999 245 V HN 0.626 nan 8.190 nan 0.000 0.447 246 V N 6.090 125.925 119.914 -0.132 0.000 2.370 246 V HA 0.494 4.614 4.120 -0.000 0.000 0.283 246 V C -0.472 175.484 176.094 -0.231 0.000 1.023 246 V CA -0.482 61.778 62.300 -0.067 0.000 0.857 246 V CB 1.287 33.198 31.823 0.146 0.000 0.985 246 V HN 0.620 nan 8.190 nan 0.000 0.443 247 F N 3.565 123.411 119.950 -0.173 0.000 2.420 247 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 247 F C 0.130 176.062 175.800 0.220 0.000 1.113 247 F CA -0.588 57.383 58.000 -0.049 0.000 1.059 247 F CB 1.974 40.803 39.000 -0.285 0.000 1.128 247 F HN 0.179 nan 8.300 nan 0.000 0.475 248 V N 3.731 123.927 119.914 0.469 0.000 2.444 248 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 248 V C -0.106 176.226 176.094 0.397 0.000 1.022 248 V CA -1.475 61.071 62.300 0.410 0.000 0.850 248 V CB 1.637 33.590 31.823 0.216 0.000 0.992 248 V HN 0.596 nan 8.190 nan 0.000 0.426 249 K N 4.566 125.145 120.400 0.297 0.000 2.453 249 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 249 K C 0.500 177.106 176.600 0.010 0.000 1.045 249 K CA 0.062 56.318 56.287 -0.053 0.000 1.059 249 K CB 0.226 32.581 32.500 -0.242 0.000 0.901 249 K HN 0.796 nan 8.250 nan 0.000 0.475 250 N N 4.365 123.066 118.700 0.003 0.000 2.497 250 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 250 N C 0.443 175.944 175.510 -0.016 0.000 1.171 250 N CA 0.017 53.078 53.050 0.019 0.000 0.948 250 N CB 0.866 39.374 38.487 0.035 0.000 1.069 250 N HN 0.518 nan 8.380 nan 0.000 0.460 251 K N 3.323 123.722 120.400 -0.002 0.000 2.026 251 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 251 K C 1.683 178.273 176.600 -0.016 0.000 1.048 251 K CA 1.283 57.563 56.287 -0.012 0.000 0.929 251 K CB -0.634 31.865 32.500 -0.003 0.000 0.713 251 K HN 0.697 nan 8.250 nan 0.000 0.439 252 A N 1.230 124.046 122.820 -0.006 0.000 1.902 252 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 252 A C 2.275 179.852 177.584 -0.012 0.000 1.181 252 A CA 2.624 54.657 52.037 -0.006 0.000 0.623 252 A CB -0.898 18.103 19.000 0.003 0.000 0.818 252 A HN 0.525 nan 8.150 nan 0.000 0.443 253 T N -4.454 110.092 114.554 -0.014 0.000 3.067 253 T HA 0.135 4.485 4.350 -0.000 0.000 0.257 253 T C 0.648 175.322 174.700 -0.044 0.000 1.105 253 T CA 1.039 63.127 62.100 -0.019 0.000 1.104 253 T CB -0.185 68.680 68.868 -0.006 0.000 0.925 253 T HN 0.465 nan 8.240 nan 0.000 0.498 254 D N 0.890 121.252 120.400 -0.063 0.000 2.772 254 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 254 D C -0.656 175.543 176.300 -0.167 0.000 1.143 254 D CA 1.077 55.017 54.000 -0.100 0.000 0.700 254 D CB -1.227 39.529 40.800 -0.074 0.000 1.076 254 D HN 0.626 nan 8.370 nan 0.000 0.430 255 D N -1.823 118.464 120.400 -0.188 0.000 2.599 255 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 255 D C -0.855 175.315 176.300 -0.216 0.000 1.232 255 D CA -0.598 53.255 54.000 -0.245 0.000 0.819 255 D CB 0.509 41.261 40.800 -0.081 0.000 1.401 255 D HN -0.009 nan 8.370 nan 0.000 0.429 256 Y N 0.884 121.234 120.300 0.083 0.000 2.724 256 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 256 Y C 1.703 177.708 175.900 0.174 0.000 1.270 256 Y CA -0.056 58.147 58.100 0.171 0.000 1.902 256 Y CB -0.181 38.376 38.460 0.162 0.000 1.981 256 Y HN 0.205 nan 8.280 nan 0.000 0.428 257 T N -4.179 110.507 114.554 0.220 0.000 3.107 257 T HA 0.111 4.461 4.350 -0.000 0.000 0.249 257 T C 0.159 174.966 174.700 0.179 0.000 1.096 257 T CA -0.207 61.995 62.100 0.170 0.000 1.012 257 T CB 0.084 69.008 68.868 0.094 0.000 0.977 257 T HN 0.125 nan 8.240 nan 0.000 0.527 258 D N 2.635 123.168 120.400 0.221 0.000 2.217 258 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 258 D C -2.546 173.863 176.300 0.182 0.000 1.008 258 D CA -1.883 52.217 54.000 0.167 0.000 0.914 258 D CB 1.481 42.360 40.800 0.132 0.000 1.182 258 D HN 0.104 nan 8.370 nan 0.000 0.451 259 P HA 0.210 nan 4.420 nan 0.000 0.272 259 P C -2.365 174.819 177.300 -0.193 0.000 1.223 259 P CA -0.913 62.186 63.100 -0.002 0.000 0.784 259 P CB -0.233 31.461 31.700 -0.009 0.000 0.923 260 P HA 0.215 nan 4.420 nan 0.000 0.274 260 P C -0.786 176.319 177.300 -0.325 0.000 1.246 260 P CA -0.124 62.545 63.100 -0.718 0.000 0.795 260 P CB 0.989 31.995 31.700 -1.157 0.000 1.006 261 K N 0.950 121.208 120.400 -0.237 0.000 2.259 261 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 261 K C -0.447 175.987 176.600 -0.277 0.000 0.936 261 K CA -0.860 55.296 56.287 -0.218 0.000 0.810 261 K CB 1.373 33.778 32.500 -0.158 0.000 1.143 261 K HN 0.320 nan 8.250 nan 0.000 0.427 262 M N 2.227 121.576 119.600 -0.419 0.000 2.336 262 M HA 0.382 4.862 4.480 -0.000 0.000 0.342 262 M C -1.301 174.515 176.300 -0.805 0.000 1.128 262 M CA -0.324 54.704 55.300 -0.453 0.000 1.016 262 M CB 0.985 33.475 32.600 -0.184 0.000 1.665 262 M HN 0.393 nan 8.290 nan 0.000 0.445 263 Y N 2.596 122.568 120.300 -0.548 0.000 2.462 263 Y HA 0.751 5.301 4.550 -0.000 0.000 0.346 263 Y C -0.667 174.862 175.900 -0.618 0.000 0.976 263 Y CA -0.828 57.027 58.100 -0.409 0.000 1.044 263 Y CB 1.702 40.020 38.460 -0.236 0.000 1.230 263 Y HN 0.617 nan 8.280 nan 0.000 0.455 264 I N 1.868 122.324 120.570 -0.190 0.000 2.646 264 I HA 0.821 4.991 4.170 -0.000 0.000 0.299 264 I C -0.971 175.146 176.117 -0.000 0.000 1.036 264 I CA -0.909 60.314 61.300 -0.128 0.000 1.074 264 I CB 1.446 39.440 38.000 -0.010 0.000 1.258 264 I HN 0.776 nan 8.210 nan 0.000 0.430 265 A N 7.443 130.278 122.820 0.025 0.000 2.249 265 A HA 0.504 4.824 4.320 -0.000 0.000 0.314 265 A C -0.412 177.187 177.584 0.026 0.000 1.290 265 A CA -0.630 51.426 52.037 0.033 0.000 0.893 265 A CB 0.361 19.385 19.000 0.041 0.000 1.165 265 A HN 0.709 nan 8.150 nan 0.000 0.530 266 K N 1.668 122.084 120.400 0.027 0.000 2.138 266 K HA 0.110 4.430 4.320 -0.000 0.000 0.251 266 K C 0.624 177.239 176.600 0.025 0.000 1.015 266 K CA -0.321 55.980 56.287 0.024 0.000 0.917 266 K CB 0.669 33.198 32.500 0.049 0.000 1.021 266 K HN 0.800 nan 8.250 nan 0.000 0.485 267 N N 1.237 119.952 118.700 0.025 0.000 2.192 267 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 267 N C 1.128 176.653 175.510 0.025 0.000 1.013 267 N CA 1.356 54.419 53.050 0.022 0.000 0.863 267 N CB -0.148 38.352 38.487 0.022 0.000 0.990 267 N HN 0.528 nan 8.380 nan 0.000 0.430 268 N N -0.074 118.644 118.700 0.030 0.000 2.521 268 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 268 N C 1.130 176.657 175.510 0.027 0.000 1.146 268 N CA 1.150 54.217 53.050 0.030 0.000 0.893 268 N CB 0.137 38.644 38.487 0.034 0.000 0.975 268 N HN 0.294 nan 8.380 nan 0.000 0.451 269 G N -0.630 108.186 108.800 0.027 0.000 2.259 269 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 269 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 269 G C -0.632 174.284 174.900 0.027 0.000 1.001 269 G CA 0.008 45.124 45.100 0.025 0.000 0.627 269 G HN 0.430 nan 8.290 nan 0.000 0.501 270 D N 0.927 121.347 120.400 0.033 0.000 2.488 270 D HA 0.403 5.043 4.640 -0.000 0.000 0.238 270 D C 0.404 176.729 176.300 0.042 0.000 1.138 270 D CA 0.462 54.485 54.000 0.038 0.000 0.873 270 D CB 1.762 42.589 40.800 0.046 0.000 1.183 270 D HN 0.245 nan 8.370 nan 0.000 0.458 271 V N 3.793 123.732 119.914 0.041 0.000 2.417 271 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 271 V C 0.437 176.583 176.094 0.086 0.000 1.024 271 V CA -0.681 61.650 62.300 0.051 0.000 0.861 271 V CB 1.162 32.999 31.823 0.023 0.000 0.985 271 V HN 0.399 nan 8.190 nan 0.000 0.436 272 I N 0.167 120.811 120.570 0.123 0.000 3.174 272 I HA 0.654 4.824 4.170 -0.000 0.000 0.313 272 I C -0.551 175.668 176.117 0.170 0.000 1.155 272 I CA -0.918 60.471 61.300 0.149 0.000 0.977 272 I CB 2.041 40.107 38.000 0.111 0.000 1.248 272 I HN 0.438 nan 8.210 nan 0.000 0.453 273 D N 1.932 122.382 120.400 0.083 0.000 2.382 273 D HA -0.048 4.592 4.640 -0.000 0.000 0.259 273 D C 0.527 176.746 176.300 -0.134 0.000 1.224 273 D CA 0.317 54.159 54.000 -0.264 0.000 0.894 273 D CB 0.630 41.304 40.800 -0.211 0.000 1.127 273 D HN 0.685 nan 8.370 nan 0.000 0.487 274 Y N 3.640 123.748 120.300 -0.320 0.000 2.298 274 Y HA -0.259 4.290 4.550 -0.000 0.000 0.287 274 Y C 2.303 178.180 175.900 -0.038 0.000 1.164 274 Y CA 2.052 60.060 58.100 -0.153 0.000 1.229 274 Y CB -0.302 38.034 38.460 -0.205 0.000 0.977 274 Y HN 0.462 nan 8.280 nan 0.000 0.538 275 S N -1.800 113.774 115.700 -0.211 0.000 2.515 275 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 275 S C 1.701 176.220 174.600 -0.135 0.000 0.987 275 S CA 1.110 59.183 58.200 -0.212 0.000 0.936 275 S CB -1.065 62.052 63.200 -0.138 0.000 0.766 275 S HN 0.603 nan 8.310 nan 0.000 0.528 276 T N -2.805 111.706 114.554 -0.071 0.000 3.086 276 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 276 T C 0.296 175.039 174.700 0.073 0.000 1.074 276 T CA -0.609 61.498 62.100 0.012 0.000 0.988 276 T CB -0.691 68.200 68.868 0.039 0.000 0.988 276 T HN 0.367 nan 8.240 nan 0.000 0.530 277 Y N 4.579 124.804 120.300 -0.125 0.000 2.721 277 Y HA 0.111 4.661 4.550 -0.000 0.000 0.329 277 Y C 1.237 177.077 175.900 -0.101 0.000 1.211 277 Y CA -0.576 57.433 58.100 -0.152 0.000 1.512 277 Y CB 0.238 38.610 38.460 -0.147 0.000 1.249 277 Y HN 0.461 nan 8.280 nan 0.000 0.549 278 H N 3.440 122.108 119.070 -0.669 0.000 2.885 278 H HA 0.384 4.940 4.556 -0.000 0.000 0.254 278 H C 0.452 175.409 175.328 -0.620 0.000 1.185 278 H CA 0.102 55.848 56.048 -0.504 0.000 1.029 278 H CB -0.293 29.321 29.762 -0.247 0.000 1.743 278 H HN 0.743 nan 8.280 nan 0.000 0.632 279 G N 1.133 109.104 108.800 -1.382 0.000 2.532 279 G HA2 0.145 4.105 3.960 -0.000 0.000 0.291 279 G HA3 0.145 4.105 3.960 -0.000 0.000 0.291 279 G C 0.367 175.109 174.900 -0.263 0.000 1.349 279 G CA 0.005 44.694 45.100 -0.686 0.000 1.038 279 G HN 0.293 nan 8.290 nan 0.000 0.518 280 D N -2.980 117.420 120.400 -0.001 0.000 2.349 280 D HA 0.235 4.875 4.640 -0.000 0.000 0.214 280 D C 1.541 177.935 176.300 0.156 0.000 1.063 280 D CA 0.734 54.777 54.000 0.071 0.000 0.847 280 D CB 0.141 40.967 40.800 0.044 0.000 0.933 280 D HN 1.100 nan 8.370 nan 0.000 0.513 281 G N 0.112 109.084 108.800 0.287 0.000 2.175 281 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 281 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 281 G C 1.195 176.168 174.900 0.122 0.000 0.982 281 G CA 0.815 46.047 45.100 0.220 0.000 0.641 281 G HN 0.601 nan 8.290 nan 0.000 0.527 282 T N -1.168 113.453 114.554 0.113 0.000 3.088 282 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 282 T C 1.569 176.308 174.700 0.066 0.000 1.122 282 T CA 1.556 63.698 62.100 0.070 0.000 1.095 282 T CB -0.044 68.858 68.868 0.056 0.000 0.930 282 T HN 0.457 nan 8.240 nan 0.000 0.508 283 D N 0.791 121.249 120.400 0.097 0.000 2.349 283 D HA 0.151 4.791 4.640 -0.000 0.000 0.214 283 D C 0.501 176.834 176.300 0.054 0.000 1.063 283 D CA -0.253 53.796 54.000 0.082 0.000 0.847 283 D CB -0.199 40.667 40.800 0.111 0.000 0.933 283 D HN 0.401 nan 8.370 nan 0.000 0.513 284 L N 0.316 121.553 121.223 0.024 0.000 2.344 284 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 284 L C -2.246 174.614 176.870 -0.017 0.000 1.035 284 L CA -2.373 52.447 54.840 -0.032 0.000 0.807 284 L CB 1.318 43.303 42.059 -0.124 0.000 1.237 284 L HN -0.348 nan 8.230 nan 0.000 0.442 285 P HA -0.064 nan 4.420 nan 0.000 0.266 285 P C -0.297 176.988 177.300 -0.025 0.000 1.193 285 P CA -0.038 63.052 63.100 -0.016 0.000 0.770 285 P CB 0.381 32.075 31.700 -0.010 0.000 0.836 286 D N 1.148 121.534 120.400 -0.023 0.000 2.363 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.226 286 D C 0.269 176.550 176.300 -0.032 0.000 1.020 286 D CA 0.438 54.424 54.000 -0.023 0.000 0.892 286 D CB -0.404 40.385 40.800 -0.019 0.000 0.900 286 D HN 0.173 nan 8.370 nan 0.000 0.531 287 V N -4.041 115.849 119.914 -0.040 0.000 3.147 287 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 287 V C -0.889 175.162 176.094 -0.071 0.000 1.209 287 V CA -1.471 60.797 62.300 -0.052 0.000 1.023 287 V CB 2.149 33.947 31.823 -0.042 0.000 1.059 287 V HN 0.006 nan 8.190 nan 0.000 0.435 288 R N 1.479 121.913 120.500 -0.109 0.000 2.393 288 R HA 0.745 5.085 4.340 -0.000 0.000 0.310 288 R C -0.519 175.723 176.300 -0.097 0.000 0.968 288 R CA 0.310 56.317 56.100 -0.155 0.000 0.867 288 R CB 1.810 31.904 30.300 -0.342 0.000 1.124 288 R HN 1.095 nan 8.270 nan 0.000 0.450 289 T N 1.436 115.980 114.554 -0.016 0.000 3.241 289 T HA 0.512 4.862 4.350 -0.000 0.000 0.387 289 T C -0.138 174.712 174.700 0.251 0.000 1.451 289 T CA -0.747 61.392 62.100 0.065 0.000 1.363 289 T CB 1.213 70.074 68.868 -0.012 0.000 1.074 289 T HN 0.579 nan 8.240 nan 0.000 0.598 290 A N 3.180 126.112 122.820 0.186 0.000 2.322 290 A HA 0.733 5.053 4.320 -0.000 0.000 0.269 290 A C 0.320 178.021 177.584 0.195 0.000 1.094 290 A CA -0.802 51.382 52.037 0.244 0.000 0.807 290 A CB 0.587 19.668 19.000 0.135 0.000 1.047 290 A HN 0.946 nan 8.150 nan 0.000 0.487 291 K N 0.465 120.876 120.400 0.019 0.000 2.469 291 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 291 K C -1.325 175.197 176.600 -0.130 0.000 0.939 291 K CA -0.534 55.598 56.287 -0.259 0.000 0.812 291 K CB 1.693 33.693 32.500 -0.833 0.000 1.301 291 K HN 0.418 nan 8.250 nan 0.000 0.433 292 T N 3.128 117.607 114.554 -0.124 0.000 2.837 292 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 292 T C -0.209 174.354 174.700 -0.228 0.000 0.984 292 T CA -0.653 61.368 62.100 -0.131 0.000 1.049 292 T CB 0.471 69.319 68.868 -0.034 0.000 0.947 292 T HN 0.397 nan 8.240 nan 0.000 0.472 293 L N 2.875 123.882 121.223 -0.359 0.000 2.362 293 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 293 L C -1.144 175.334 176.870 -0.654 0.000 1.002 293 L CA -0.993 53.622 54.840 -0.375 0.000 0.818 293 L CB 1.587 43.539 42.059 -0.178 0.000 1.298 293 L HN 0.577 nan 8.230 nan 0.000 0.420 294 F N 1.293 121.043 119.950 -0.333 0.000 2.518 294 F HA 0.597 5.124 4.527 -0.000 0.000 0.323 294 F C -0.617 175.027 175.800 -0.261 0.000 1.129 294 F CA -0.576 57.272 58.000 -0.254 0.000 0.920 294 F CB 1.464 40.181 39.000 -0.472 0.000 1.160 294 F HN 0.175 nan 8.300 nan 0.000 0.440 295 Y N 0.510 121.012 120.300 0.337 0.000 2.576 295 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 295 Y C -0.483 175.585 175.900 0.281 0.000 1.018 295 Y CA -1.193 57.053 58.100 0.243 0.000 1.050 295 Y CB 1.601 40.136 38.460 0.124 0.000 1.280 295 Y HN 0.402 nan 8.280 nan 0.000 0.474 296 D N 0.354 120.957 120.400 0.338 0.000 2.385 296 D HA 0.464 5.104 4.640 -0.000 0.000 0.254 296 D C -0.527 175.862 176.300 0.149 0.000 1.053 296 D CA -0.687 53.425 54.000 0.187 0.000 0.992 296 D CB 0.960 41.826 40.800 0.109 0.000 1.145 296 D HN 0.348 nan 8.370 nan 0.000 0.523 297 R N 0.711 121.264 120.500 0.087 0.000 2.500 297 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 297 R C 0.018 176.344 176.300 0.043 0.000 1.026 297 R CA -0.786 55.350 56.100 0.060 0.000 1.058 297 R CB 0.580 30.908 30.300 0.047 0.000 1.078 297 R HN 0.500 nan 8.270 nan 0.000 0.509 298 D N 0.053 120.477 120.400 0.040 0.000 2.414 298 D HA -0.041 4.599 4.640 -0.000 0.000 0.259 298 D C 0.187 176.480 176.300 -0.011 0.000 1.269 298 D CA -0.412 53.606 54.000 0.028 0.000 1.028 298 D CB 0.345 41.178 40.800 0.055 0.000 1.093 298 D HN 0.330 nan 8.370 nan 0.000 0.545 299 D N -1.577 118.778 120.400 -0.075 0.000 2.354 299 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 299 D C 0.828 176.930 176.300 -0.330 0.000 0.970 299 D CA 1.117 54.998 54.000 -0.198 0.000 0.905 299 D CB -0.252 40.401 40.800 -0.247 0.000 0.903 299 D HN 0.517 nan 8.370 nan 0.000 0.508 300 H N -1.417 117.654 119.070 0.002 0.000 2.652 300 H HA 0.314 4.870 4.556 -0.000 0.000 0.274 300 H C 1.392 176.721 175.328 0.002 0.000 1.021 300 H CA 0.339 56.388 56.048 0.001 0.000 1.187 300 H CB 0.897 30.659 29.762 -0.000 0.000 1.505 300 H HN 0.103 nan 8.280 nan 0.000 0.530 301 G N 0.956 109.803 108.800 0.078 0.000 2.143 301 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 301 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 301 G C -0.402 174.534 174.900 0.059 0.000 0.991 301 G CA -0.188 44.946 45.100 0.056 0.000 0.689 301 G HN 0.319 nan 8.290 nan 0.000 0.522 302 N N 1.775 120.518 118.700 0.071 0.000 2.514 302 N HA 0.420 5.160 4.740 -0.000 0.000 0.277 302 N C -1.955 173.568 175.510 0.020 0.000 1.126 302 N CA -0.851 52.225 53.050 0.042 0.000 0.978 302 N CB 1.675 40.186 38.487 0.041 0.000 1.106 302 N HN 0.273 nan 8.380 nan 0.000 0.461 303 P HA 0.307 nan 4.420 nan 0.000 0.282 303 P C -2.513 174.725 177.300 -0.103 0.000 1.287 303 P CA -1.047 62.037 63.100 -0.027 0.000 0.792 303 P CB -0.447 31.243 31.700 -0.016 0.000 1.163 304 P HA 0.077 nan 4.420 nan 0.000 0.269 304 P C 0.032 177.172 177.300 -0.266 0.000 1.215 304 P CA 0.278 63.171 63.100 -0.345 0.000 0.780 304 P CB 0.441 31.632 31.700 -0.848 0.000 0.898 305 E N 1.077 121.153 120.200 -0.207 0.000 2.383 305 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 305 E C 1.321 177.794 176.600 -0.211 0.000 1.050 305 E CA -0.389 55.917 56.400 -0.156 0.000 0.896 305 E CB 0.712 30.350 29.700 -0.104 0.000 0.982 305 E HN 0.457 nan 8.360 nan 0.000 0.424 306 L N 2.128 123.246 121.223 -0.175 0.000 2.079 306 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 306 L C 2.267 179.031 176.870 -0.178 0.000 1.081 306 L CA 1.898 56.609 54.840 -0.214 0.000 0.752 306 L CB -0.315 41.678 42.059 -0.111 0.000 0.896 306 L HN 0.526 nan 8.230 nan 0.000 0.433 307 S N -2.291 113.341 115.700 -0.114 0.000 2.419 307 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 307 S C 1.744 176.297 174.600 -0.078 0.000 1.016 307 S CA 1.657 59.811 58.200 -0.077 0.000 0.974 307 S CB -0.606 62.565 63.200 -0.049 0.000 0.786 307 S HN 0.410 nan 8.310 nan 0.000 0.492 308 T N 2.440 116.928 114.554 -0.110 0.000 2.809 308 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 308 T C 1.732 176.380 174.700 -0.086 0.000 1.039 308 T CA 1.212 63.262 62.100 -0.083 0.000 1.141 308 T CB -0.395 68.404 68.868 -0.115 0.000 0.869 308 T HN 0.379 nan 8.240 nan 0.000 0.437 309 I N 0.983 121.426 120.570 -0.213 0.000 2.179 309 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 309 I C 2.717 178.750 176.117 -0.140 0.000 1.088 309 I CA 1.082 62.248 61.300 -0.223 0.000 1.357 309 I CB -0.308 37.362 38.000 -0.550 0.000 1.051 309 I HN 0.082 nan 8.210 nan 0.000 0.409 310 K N 0.975 121.290 120.400 -0.140 0.000 2.107 310 K HA -0.224 4.096 4.320 -0.000 0.000 0.211 310 K C 2.019 178.603 176.600 -0.027 0.000 1.049 310 K CA 2.226 58.468 56.287 -0.074 0.000 0.927 310 K CB -0.360 32.104 32.500 -0.059 0.000 0.714 310 K HN 0.426 nan 8.250 nan 0.000 0.452 311 V N -1.443 118.462 119.914 -0.015 0.000 3.141 311 V HA -0.024 4.096 4.120 -0.000 0.000 0.265 311 V C 1.640 177.749 176.094 0.026 0.000 1.126 311 V CA 1.148 63.453 62.300 0.009 0.000 1.141 311 V CB -0.134 31.697 31.823 0.013 0.000 0.743 311 V HN 0.117 nan 8.190 nan 0.000 0.492 312 E N 1.720 121.935 120.200 0.025 0.000 2.230 312 E HA 0.244 4.594 4.350 -0.000 0.000 0.192 312 E C 0.926 177.568 176.600 0.070 0.000 0.987 312 E CA 1.056 57.479 56.400 0.037 0.000 0.841 312 E CB 0.329 30.039 29.700 0.017 0.000 0.783 312 E HN 0.920 nan 8.360 nan 0.000 0.481 313 I N -1.965 118.641 120.570 0.060 0.000 2.846 313 I HA 0.539 4.709 4.170 -0.000 0.000 0.307 313 I C -0.281 175.876 176.117 0.066 0.000 1.053 313 I CA -0.952 60.402 61.300 0.091 0.000 1.050 313 I CB 2.429 40.477 38.000 0.080 0.000 1.239 313 I HN -0.210 nan 8.210 nan 0.000 0.439 314 S N 1.778 117.521 115.700 0.072 0.000 2.596 314 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 314 S C -3.147 171.478 174.600 0.042 0.000 1.155 314 S CA -1.325 56.903 58.200 0.047 0.000 0.827 314 S CB 1.612 64.836 63.200 0.040 0.000 1.130 314 S HN 0.627 nan 8.310 nan 0.000 0.467 315 P HA 0.313 nan 4.420 nan 0.000 0.273 315 P C -0.536 176.774 177.300 0.017 0.000 1.319 315 P CA 0.215 63.329 63.100 0.023 0.000 0.885 315 P CB -0.132 31.580 31.700 0.019 0.000 1.015 316 S N 1.560 117.269 115.700 0.014 0.000 2.588 316 S HA 0.740 5.210 4.470 -0.000 0.000 0.269 316 S C -0.061 174.535 174.600 -0.007 0.000 1.157 316 S CA -0.611 57.591 58.200 0.003 0.000 0.824 316 S CB 1.510 64.710 63.200 0.001 0.000 1.126 316 S HN 0.440 nan 8.310 nan 0.000 0.464 317 T N -1.293 113.251 114.554 -0.016 0.000 2.675 317 T HA 0.678 5.028 4.350 -0.000 0.000 0.241 317 T C 0.037 174.715 174.700 -0.037 0.000 0.949 317 T CA -0.994 61.092 62.100 -0.025 0.000 1.077 317 T CB -0.307 68.549 68.868 -0.021 0.000 1.797 317 T HN 0.645 nan 8.240 nan 0.000 0.551 318 I N 2.002 122.556 120.570 -0.027 0.000 2.517 318 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 318 I C -0.202 175.913 176.117 -0.002 0.000 1.106 318 I CA -0.529 60.754 61.300 -0.028 0.000 1.402 318 I CB 0.987 38.980 38.000 -0.011 0.000 1.399 318 I HN 0.312 nan 8.210 nan 0.000 0.535 319 V N 6.576 126.477 119.914 -0.023 0.000 2.439 319 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 319 V C 0.565 176.675 176.094 0.026 0.000 1.040 319 V CA -0.033 62.264 62.300 -0.005 0.000 1.002 319 V CB 0.445 32.246 31.823 -0.038 0.000 1.000 319 V HN 0.723 nan 8.190 nan 0.000 0.477 320 T N 7.040 121.647 114.554 0.088 0.000 2.845 320 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 320 T C 0.069 174.804 174.700 0.057 0.000 0.980 320 T CA -0.490 61.684 62.100 0.124 0.000 1.071 320 T CB 0.667 69.707 68.868 0.287 0.000 0.941 320 T HN 0.602 nan 8.240 nan 0.000 0.487 321 R N 2.152 122.675 120.500 0.039 0.000 2.562 321 R HA 0.614 4.954 4.340 -0.000 0.000 0.298 321 R C -0.965 175.374 176.300 0.065 0.000 0.961 321 R CA -0.764 55.349 56.100 0.021 0.000 0.881 321 R CB 1.480 31.787 30.300 0.012 0.000 1.159 321 R HN 0.462 nan 8.270 nan 0.000 0.450 322 L N 4.588 125.901 121.223 0.151 0.000 2.325 322 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 322 L C -0.474 176.510 176.870 0.190 0.000 1.004 322 L CA -0.623 54.282 54.840 0.108 0.000 0.823 322 L CB 1.562 43.614 42.059 -0.012 0.000 1.236 322 L HN 0.472 nan 8.230 nan 0.000 0.415 323 I N 4.311 124.944 120.570 0.105 0.000 2.362 323 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 323 I C -0.702 175.436 176.117 0.036 0.000 0.994 323 I CA -0.521 60.781 61.300 0.003 0.000 1.158 323 I CB 1.097 39.142 38.000 0.074 0.000 1.315 323 I HN 0.428 nan 8.210 nan 0.000 0.451 324 F N 3.342 123.263 119.950 -0.049 0.000 2.645 324 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 324 F C -0.752 175.017 175.800 -0.052 0.000 1.102 324 F CA -1.338 56.618 58.000 -0.075 0.000 0.952 324 F CB 0.580 39.498 39.000 -0.137 0.000 1.326 324 F HN 0.184 nan 8.300 nan 0.000 0.456 325 N N 1.530 120.307 118.700 0.128 0.000 2.492 325 N HA 0.115 4.855 4.740 -0.000 0.000 0.260 325 N C -0.464 175.113 175.510 0.112 0.000 1.215 325 N CA -0.208 52.873 53.050 0.053 0.000 0.923 325 N CB 0.739 39.263 38.487 0.061 0.000 1.092 325 N HN 0.761 nan 8.380 nan 0.000 0.448 326 Q N 1.337 121.140 119.800 0.004 0.000 2.304 326 Q HA -0.014 4.326 4.340 -0.000 0.000 0.301 326 Q C -0.689 175.337 176.000 0.043 0.000 1.063 326 Q CA 0.665 56.471 55.803 0.005 0.000 0.947 326 Q CB 0.243 28.945 28.738 -0.060 0.000 1.201 326 Q HN 0.417 nan 8.270 nan 0.000 0.389 327 N N 1.942 120.668 118.700 0.043 0.000 2.399 327 N HA 0.064 4.804 4.740 -0.000 0.000 0.280 327 N C -0.120 175.395 175.510 0.008 0.000 1.008 327 N CA -0.152 52.916 53.050 0.031 0.000 0.894 327 N CB 1.103 39.610 38.487 0.034 0.000 1.273 327 N HN 0.854 nan 8.380 nan 0.000 0.486 328 E N 3.583 123.791 120.200 0.012 0.000 2.265 328 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 328 E C 0.845 177.454 176.600 0.016 0.000 0.996 328 E CA 0.855 57.264 56.400 0.015 0.000 0.832 328 E CB -0.080 29.634 29.700 0.022 0.000 0.756 328 E HN 0.588 nan 8.360 nan 0.000 0.491 329 L N 0.063 121.294 121.223 0.012 0.000 2.201 329 L HA 0.043 4.383 4.340 -0.000 0.000 0.212 329 L C 1.315 178.193 176.870 0.013 0.000 1.105 329 L CA 0.711 55.558 54.840 0.012 0.000 0.775 329 L CB 0.104 42.167 42.059 0.007 0.000 0.913 329 L HN 0.231 nan 8.230 nan 0.000 0.440 330 L N -0.036 121.191 121.223 0.007 0.000 2.588 330 L HA 0.308 4.648 4.340 -0.000 0.000 0.256 330 L C -2.611 174.244 176.870 -0.026 0.000 1.083 330 L CA -1.366 53.477 54.840 0.006 0.000 0.909 330 L CB 1.488 43.553 42.059 0.009 0.000 1.121 330 L HN -0.204 nan 8.230 nan 0.000 0.470 331 P HA 0.251 nan 4.420 nan 0.000 0.271 331 P C -0.898 176.164 177.300 -0.398 0.000 1.216 331 P CA 0.179 63.148 63.100 -0.220 0.000 0.771 331 P CB 0.763 32.338 31.700 -0.208 0.000 0.864 332 L N 3.338 124.278 121.223 -0.472 0.000 2.330 332 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 332 L C -0.454 176.011 176.870 -0.674 0.000 1.013 332 L CA -0.814 53.793 54.840 -0.389 0.000 0.816 332 L CB 1.088 43.107 42.059 -0.067 0.000 1.287 332 L HN 0.382 nan 8.230 nan 0.000 0.435 333 Y N -0.353 119.962 120.300 0.024 0.000 2.605 333 Y HA 0.400 4.950 4.550 -0.000 0.000 0.343 333 Y C 0.033 175.933 175.900 -0.000 0.000 1.036 333 Y CA -1.029 57.073 58.100 0.003 0.000 1.065 333 Y CB 1.449 39.915 38.460 0.011 0.000 1.288 333 Y HN 0.071 nan 8.280 nan 0.000 0.481 334 V N 2.940 122.945 119.914 0.152 0.000 2.720 334 V HA -0.106 4.014 4.120 -0.000 0.000 0.307 334 V C 0.168 176.314 176.094 0.086 0.000 1.071 334 V CA 0.829 63.177 62.300 0.080 0.000 1.199 334 V CB -0.113 31.754 31.823 0.074 0.000 0.900 334 V HN 0.991 nan 8.190 nan 0.000 0.494 335 N N 1.427 120.156 118.700 0.048 0.000 2.948 335 N HA -0.142 4.598 4.740 -0.000 0.000 0.239 335 N C -0.022 175.432 175.510 -0.094 0.000 0.954 335 N CA 1.025 54.042 53.050 -0.055 0.000 0.941 335 N CB -1.055 37.372 38.487 -0.100 0.000 1.101 335 N HN 0.773 nan 8.380 nan 0.000 0.579 336 D N 1.135 121.553 120.400 0.030 0.000 2.389 336 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 336 D C 0.709 177.042 176.300 0.056 0.000 1.128 336 D CA 0.033 54.065 54.000 0.053 0.000 0.884 336 D CB 0.706 41.568 40.800 0.103 0.000 1.194 336 D HN 0.140 nan 8.370 nan 0.000 0.441 337 L N 3.088 124.330 121.223 0.031 0.000 2.265 337 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 337 L C -0.109 176.822 176.870 0.102 0.000 1.058 337 L CA -0.503 54.372 54.840 0.059 0.000 0.809 337 L CB 0.897 42.957 42.059 0.001 0.000 1.179 337 L HN 0.183 nan 8.230 nan 0.000 0.429 338 V N 0.394 120.406 119.914 0.164 0.000 3.040 338 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 338 V C -1.256 174.908 176.094 0.117 0.000 1.115 338 V CA -0.881 61.496 62.300 0.128 0.000 0.998 338 V CB 2.512 34.403 31.823 0.114 0.000 1.042 338 V HN 0.523 nan 8.190 nan 0.000 0.433 339 D N 2.029 122.446 120.400 0.028 0.000 2.454 339 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 339 D C -0.741 175.480 176.300 -0.132 0.000 1.129 339 D CA 0.107 54.084 54.000 -0.038 0.000 0.877 339 D CB 1.365 42.160 40.800 -0.008 0.000 1.082 339 D HN 0.665 nan 8.370 nan 0.000 0.537 340 I N 2.051 122.454 120.570 -0.279 0.000 2.336 340 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 340 I C -0.366 175.619 176.117 -0.220 0.000 0.991 340 I CA -0.818 60.294 61.300 -0.313 0.000 1.227 340 I CB 1.309 38.901 38.000 -0.680 0.000 1.366 340 I HN 0.179 nan 8.210 nan 0.000 0.466 341 W N 7.230 128.515 121.300 -0.025 0.000 2.308 341 W HA 0.305 4.965 4.660 -0.000 0.000 0.311 341 W C -0.635 175.933 176.519 0.082 0.000 1.088 341 W CA -0.332 57.040 57.345 0.045 0.000 1.309 341 W CB 0.638 30.097 29.460 -0.003 0.000 1.229 341 W HN 0.304 nan 8.180 nan 0.000 0.427 342 Y N 3.811 124.239 120.300 0.213 0.000 2.338 342 Y HA 0.215 4.765 4.550 -0.000 0.000 0.333 342 Y C 0.460 176.480 175.900 0.199 0.000 0.968 342 Y CA -1.394 56.768 58.100 0.102 0.000 1.123 342 Y CB 1.020 39.404 38.460 -0.127 0.000 1.165 342 Y HN 0.500 nan 8.280 nan 0.000 0.452 343 E N 4.382 124.287 120.200 -0.492 0.000 2.360 343 E HA -0.249 4.101 4.350 -0.000 0.000 0.238 343 E C 1.027 177.579 176.600 -0.080 0.000 1.186 343 E CA 1.396 57.559 56.400 -0.394 0.000 0.719 343 E CB -1.451 27.853 29.700 -0.661 0.000 1.236 343 E HN 1.335 nan 8.360 nan 0.000 0.386 344 G N -0.369 108.478 108.800 0.077 0.000 2.162 344 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 344 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 344 G C 0.201 175.295 174.900 0.324 0.000 0.976 344 G CA 0.983 46.196 45.100 0.189 0.000 0.655 344 G HN 0.292 nan 8.290 nan 0.000 0.533 345 K N -0.694 119.854 120.400 0.247 0.000 2.318 345 K HA 0.684 5.004 4.320 -0.000 0.000 0.249 345 K C -0.739 175.632 176.600 -0.381 0.000 0.942 345 K CA -1.112 55.149 56.287 -0.045 0.000 0.808 345 K CB 2.288 34.672 32.500 -0.194 0.000 1.189 345 K HN 0.104 nan 8.250 nan 0.000 0.428 346 L N 2.748 123.427 121.223 -0.907 0.000 2.289 346 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 346 L C -1.628 174.809 176.870 -0.722 0.000 1.049 346 L CA 0.007 54.157 54.840 -1.151 0.000 0.804 346 L CB 0.329 41.605 42.059 -1.305 0.000 1.195 346 L HN 0.459 nan 8.230 nan 0.000 0.428 347 Y N 2.937 123.019 120.300 -0.364 0.000 2.338 347 Y HA 0.513 5.063 4.550 -0.000 0.000 0.333 347 Y C 0.129 176.049 175.900 0.033 0.000 0.968 347 Y CA -0.682 57.380 58.100 -0.064 0.000 1.123 347 Y CB 2.037 40.521 38.460 0.041 0.000 1.165 347 Y HN 0.521 nan 8.280 nan 0.000 0.452 348 S N 2.023 117.877 115.700 0.256 0.000 2.462 348 S HA 0.866 5.336 4.470 -0.000 0.000 0.294 348 S C 0.254 175.059 174.600 0.341 0.000 1.144 348 S CA -0.264 58.079 58.200 0.239 0.000 1.088 348 S CB 1.433 64.687 63.200 0.090 0.000 1.009 348 S HN 1.030 nan 8.310 nan 0.000 0.484 349 G N 1.628 110.665 108.800 0.395 0.000 2.441 349 G HA2 0.470 4.430 3.960 -0.000 0.000 0.225 349 G HA3 0.470 4.430 3.960 -0.000 0.000 0.225 349 G C -1.889 173.198 174.900 0.312 0.000 1.200 349 G CA -0.555 44.661 45.100 0.194 0.000 0.947 349 G HN 0.784 nan 8.290 nan 0.000 0.484 350 Y N -1.339 118.890 120.300 -0.119 0.000 2.644 350 Y HA 0.797 5.347 4.550 -0.000 0.000 0.338 350 Y C -0.829 175.041 175.900 -0.050 0.000 1.119 350 Y CA -1.763 56.312 58.100 -0.042 0.000 1.060 350 Y CB 1.442 39.810 38.460 -0.152 0.000 1.294 350 Y HN 0.418 nan 8.280 nan 0.000 0.472 351 I N 2.833 123.305 120.570 -0.164 0.000 2.291 351 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 351 I C 0.858 176.719 176.117 -0.427 0.000 1.064 351 I CA -0.052 61.105 61.300 -0.237 0.000 1.269 351 I CB 0.149 38.129 38.000 -0.033 0.000 1.418 351 I HN 1.000 nan 8.210 nan 0.000 0.485 352 A N 4.544 126.915 122.820 -0.750 0.000 1.975 352 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 352 A C 0.748 178.163 177.584 -0.283 0.000 1.170 352 A CA 0.965 52.550 52.037 -0.754 0.000 0.656 352 A CB 0.140 18.226 19.000 -1.524 0.000 0.821 352 A HN 0.655 nan 8.150 nan 0.000 0.449 353 D N -2.632 117.682 120.400 -0.143 0.000 2.692 353 D HA 0.486 5.126 4.640 -0.000 0.000 0.303 353 D C -1.165 175.196 176.300 0.103 0.000 1.278 353 D CA -0.477 53.582 54.000 0.098 0.000 0.852 353 D CB 1.250 42.219 40.800 0.282 0.000 1.375 353 D HN 0.159 nan 8.370 nan 0.000 0.453 354 R N 0.663 121.272 120.500 0.181 0.000 2.566 354 R HA 0.626 4.966 4.340 -0.000 0.000 0.271 354 R C -2.112 174.170 176.300 -0.031 0.000 1.071 354 R CA -0.739 55.379 56.100 0.030 0.000 0.915 354 R CB 1.717 31.993 30.300 -0.040 0.000 1.228 354 R HN 0.199 nan 8.270 nan 0.000 0.449 355 V N 4.066 123.806 119.914 -0.290 0.000 2.604 355 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 355 V C -1.240 174.628 176.094 -0.376 0.000 1.043 355 V CA -0.653 61.257 62.300 -0.649 0.000 0.888 355 V CB 1.987 32.874 31.823 -1.560 0.000 0.995 355 V HN 0.678 nan 8.190 nan 0.000 0.429 356 K N 4.459 124.710 120.400 -0.247 0.000 2.323 356 K HA 0.595 4.915 4.320 -0.000 0.000 0.259 356 K C -0.329 176.351 176.600 0.133 0.000 0.947 356 K CA -0.379 55.904 56.287 -0.007 0.000 0.819 356 K CB 2.044 34.600 32.500 0.094 0.000 1.109 356 K HN 0.947 nan 8.250 nan 0.000 0.429 357 T N -1.936 112.639 114.554 0.036 0.000 2.883 357 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 357 T C 0.984 175.505 174.700 -0.298 0.000 1.041 357 T CA -0.783 61.186 62.100 -0.217 0.000 1.007 357 T CB 1.356 70.077 68.868 -0.245 0.000 1.220 357 T HN 0.427 nan 8.240 nan 0.000 0.552 358 E N -0.315 119.457 120.200 -0.715 0.000 2.204 358 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 358 E C 0.548 177.003 176.600 -0.241 0.000 0.989 358 E CA 1.103 57.161 56.400 -0.571 0.000 0.824 358 E CB -0.169 29.013 29.700 -0.863 0.000 0.756 358 E HN 0.562 nan 8.360 nan 0.000 0.477 359 F N 0.057 119.946 119.950 -0.101 0.000 2.682 359 F HA 0.308 4.835 4.527 -0.000 0.000 0.308 359 F C 0.191 175.965 175.800 -0.043 0.000 1.093 359 F CA -0.384 57.583 58.000 -0.056 0.000 1.244 359 F CB 0.174 39.136 39.000 -0.063 0.000 1.052 359 F HN -0.206 nan 8.300 nan 0.000 0.573 360 N N -0.924 117.830 118.700 0.091 0.000 2.525 360 N HA 0.389 5.129 4.740 -0.000 0.000 0.270 360 N C -1.899 173.606 175.510 -0.008 0.000 1.321 360 N CA -0.660 52.410 53.050 0.034 0.000 0.797 360 N CB 2.030 40.517 38.487 -0.000 0.000 1.529 360 N HN -0.200 nan 8.380 nan 0.000 0.491 361 D N 0.641 121.019 120.400 -0.037 0.000 2.478 361 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 361 D C -1.419 174.809 176.300 -0.119 0.000 1.364 361 D CA -0.316 53.635 54.000 -0.081 0.000 0.987 361 D CB 0.773 41.543 40.800 -0.049 0.000 1.328 361 D HN 0.384 nan 8.370 nan 0.000 0.584 362 R N 2.455 122.847 120.500 -0.180 0.000 2.750 362 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 362 R C -0.623 175.501 176.300 -0.294 0.000 0.972 362 R CA -0.992 54.968 56.100 -0.233 0.000 0.912 362 R CB 1.854 32.044 30.300 -0.182 0.000 1.187 362 R HN 0.253 nan 8.270 nan 0.000 0.464 363 L N 3.357 124.258 121.223 -0.536 0.000 2.334 363 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 363 L C 0.028 176.604 176.870 -0.490 0.000 1.036 363 L CA -0.488 54.032 54.840 -0.534 0.000 0.807 363 L CB 1.368 43.012 42.059 -0.692 0.000 1.231 363 L HN 0.598 nan 8.230 nan 0.000 0.438 364 I N 2.938 123.390 120.570 -0.197 0.000 2.328 364 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 364 I C -0.546 175.491 176.117 -0.133 0.000 1.012 364 I CA -0.490 60.754 61.300 -0.094 0.000 1.195 364 I CB 1.238 39.249 38.000 0.018 0.000 1.350 364 I HN 0.369 nan 8.210 nan 0.000 0.464 365 F N 8.109 127.964 119.950 -0.158 0.000 2.408 365 F HA 0.608 5.135 4.527 -0.000 0.000 0.344 365 F C -0.724 174.975 175.800 -0.168 0.000 1.112 365 F CA -0.566 57.353 58.000 -0.135 0.000 1.096 365 F CB 1.213 40.264 39.000 0.084 0.000 1.129 365 F HN 0.071 nan 8.300 nan 0.000 0.486 366 V N 6.232 125.440 119.914 -1.177 0.000 2.357 366 V HA 0.166 4.286 4.120 -0.000 0.000 0.284 366 V C 0.148 175.621 176.094 -1.035 0.000 1.018 366 V CA -0.841 60.944 62.300 -0.859 0.000 0.841 366 V CB 1.301 32.766 31.823 -0.596 0.000 0.991 366 V HN 0.814 nan 8.190 nan 0.000 0.437 367 E N 2.800 122.584 120.200 -0.694 0.000 2.323 367 E HA 0.056 4.406 4.350 -0.000 0.000 0.313 367 E C 0.803 177.354 176.600 -0.082 0.000 1.236 367 E CA -0.165 56.079 56.400 -0.260 0.000 1.333 367 E CB 0.140 29.939 29.700 0.165 0.000 1.138 367 E HN 0.758 nan 8.360 nan 0.000 0.492 368 S N 1.461 117.121 115.700 -0.065 0.000 2.515 368 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 368 S C 1.211 175.824 174.600 0.023 0.000 0.987 368 S CA 0.337 58.549 58.200 0.020 0.000 0.936 368 S CB -0.079 63.175 63.200 0.090 0.000 0.766 368 S HN 0.811 nan 8.310 nan 0.000 0.528 369 G N 2.200 111.024 108.800 0.040 0.000 2.611 369 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.301 369 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.301 369 G C 0.009 174.925 174.900 0.027 0.000 1.233 369 G CA 0.476 45.598 45.100 0.037 0.000 0.993 369 G HN 0.451 nan 8.290 nan 0.000 0.553 370 D N -0.669 119.742 120.400 0.019 0.000 2.751 370 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 370 D C 1.325 177.632 176.300 0.013 0.000 1.149 370 D CA 1.924 55.932 54.000 0.014 0.000 0.682 370 D CB -0.900 39.904 40.800 0.008 0.000 1.068 370 D HN 0.846 nan 8.370 nan 0.000 0.429 371 K N -0.340 120.071 120.400 0.018 0.000 2.074 371 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 371 K C -0.871 175.739 176.600 0.017 0.000 1.048 371 K CA 1.615 57.915 56.287 0.020 0.000 0.926 371 K CB -0.219 32.295 32.500 0.022 0.000 0.713 371 K HN 0.302 nan 8.250 nan 0.000 0.444 372 P HA -0.052 nan 4.420 nan 0.000 0.226 372 P C -0.021 177.287 177.300 0.012 0.000 1.153 372 P CA 1.021 64.131 63.100 0.016 0.000 0.777 372 P CB 0.195 31.907 31.700 0.018 0.000 0.794 373 N N -2.042 116.663 118.700 0.008 0.000 2.419 373 N HA 0.037 4.777 4.740 -0.000 0.000 0.216 373 N C 0.226 175.733 175.510 -0.005 0.000 1.118 373 N CA 0.023 53.075 53.050 0.003 0.000 0.850 373 N CB 0.163 38.652 38.487 0.004 0.000 1.292 373 N HN -0.036 nan 8.380 nan 0.000 0.467 374 V N 3.649 123.557 119.914 -0.010 0.000 2.673 374 V HA 0.126 4.246 4.120 -0.000 0.000 0.303 374 V C 0.323 176.404 176.094 -0.022 0.000 1.046 374 V CA -0.025 62.260 62.300 -0.025 0.000 1.126 374 V CB -0.036 31.761 31.823 -0.043 0.000 0.934 374 V HN 0.161 nan 8.190 nan 0.000 0.487 375 I N 0.000 120.554 120.570 -0.026 0.000 2.984 375 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 375 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 375 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 375 I HN 0.000 nan 8.210 nan 0.000 0.494