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 2x54_1_Z 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 DTETIVDRSA YNFAVVFVKN DATA SEQUENCE KATDDYTDPP KMYIAKNNGD VIDYSTYHGD GTDLPDVRTA KTLFYDRDDH DATA SEQUENCE GNPPELSTIK VEISPSTIVT RLIFNQNELL PLYVNDLVDI WYEGKLYSGY DATA SEQUENCE IADRVKTEFN DRLIFVESGD KP 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 L N 1.816 122.980 121.223 -0.099 0.000 2.334 2 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 2 L C -0.106 176.619 176.870 -0.241 0.000 1.013 2 L CA 0.100 54.760 54.840 -0.300 0.000 0.816 2 L CB 1.673 43.364 42.059 -0.614 0.000 1.278 2 L HN 0.590 nan 8.230 nan 0.000 0.431 3 E N 1.845 121.898 120.200 -0.245 0.000 2.283 3 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 3 E C -0.824 175.680 176.600 -0.160 0.000 1.027 3 E CA -0.300 56.002 56.400 -0.163 0.000 0.843 3 E CB 1.676 31.303 29.700 -0.122 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.604 126.358 122.820 -0.111 0.000 2.393 4 A HA 0.528 4.848 4.320 -0.000 0.000 0.306 4 A C -0.688 176.846 177.584 -0.084 0.000 1.050 4 A CA -0.889 51.098 52.037 -0.082 0.000 0.724 4 A CB 0.850 19.807 19.000 -0.072 0.000 1.248 4 A HN 0.439 nan 8.150 nan 0.000 0.424 5 N N 0.893 119.547 118.700 -0.077 0.000 2.444 5 N HA 0.498 5.238 4.740 -0.000 0.000 0.262 5 N C -1.015 174.325 175.510 -0.283 0.000 0.974 5 N CA -0.217 52.707 53.050 -0.210 0.000 0.933 5 N CB 1.782 40.161 38.487 -0.180 0.000 1.137 5 N HN 0.310 nan 8.380 nan 0.000 0.498 6 V N 3.910 123.620 119.914 -0.341 0.000 2.347 6 V HA 0.415 4.535 4.120 -0.000 0.000 0.280 6 V C -0.693 175.212 176.094 -0.315 0.000 1.021 6 V CA -0.587 61.580 62.300 -0.223 0.000 0.847 6 V CB -0.283 31.478 31.823 -0.104 0.000 0.990 6 V HN 0.483 nan 8.190 nan 0.000 0.444 7 Y N 1.294 121.583 120.300 -0.019 0.000 2.549 7 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 7 Y C 0.578 176.438 175.900 -0.067 0.000 1.053 7 Y CA -1.021 57.081 58.100 0.004 0.000 1.105 7 Y CB 1.119 39.626 38.460 0.078 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.971 121.470 120.400 0.165 0.000 2.344 8 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 8 D C -0.128 176.190 176.300 0.029 0.000 1.134 8 D CA -0.127 53.921 54.000 0.080 0.000 0.930 8 D CB 0.680 41.540 40.800 0.100 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.522 120.223 118.700 0.002 0.000 2.131 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.276 9 N C -0.456 175.149 175.510 0.158 0.000 1.295 9 N CA 0.189 53.234 53.050 -0.008 0.000 0.818 9 N CB 0.179 38.683 38.487 0.028 0.000 1.049 9 N HN 0.181 nan 8.380 nan 0.000 0.484 10 F N 2.709 122.718 119.950 0.098 0.000 2.678 10 F HA 0.080 4.607 4.527 -0.000 0.000 0.358 10 F C 0.914 176.802 175.800 0.146 0.000 1.256 10 F CA -1.000 57.029 58.000 0.048 0.000 1.278 10 F CB -1.521 37.476 39.000 -0.005 0.000 1.681 10 F HN 0.390 nan 8.300 nan 0.000 0.661 11 N N 3.862 122.813 118.700 0.418 0.000 2.434 11 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 11 N C -1.777 173.932 175.510 0.331 0.000 1.256 11 N CA -1.424 51.807 53.050 0.302 0.000 0.914 11 N CB 0.892 39.526 38.487 0.244 0.000 1.088 11 N HN 0.030 nan 8.380 nan 0.000 0.478 12 P HA 0.031 nan 4.420 nan 0.000 0.233 12 P C 0.166 177.528 177.300 0.104 0.000 1.167 12 P CA 0.590 63.765 63.100 0.125 0.000 0.770 12 P CB 0.308 32.031 31.700 0.039 0.000 0.837 13 N N -1.604 117.166 118.700 0.115 0.000 2.459 13 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 13 N C 1.248 176.825 175.510 0.111 0.000 1.046 13 N CA 0.854 53.958 53.050 0.089 0.000 0.904 13 N CB -0.512 38.024 38.487 0.083 0.000 0.964 13 N HN 0.309 nan 8.380 nan 0.000 0.444 14 Y N -0.911 119.383 120.300 -0.010 0.000 2.569 14 Y HA 0.125 4.675 4.550 -0.000 0.000 0.278 14 Y C 1.353 177.140 175.900 -0.189 0.000 1.130 14 Y CA 0.388 58.407 58.100 -0.134 0.000 1.280 14 Y CB -0.224 38.096 38.460 -0.234 0.000 1.379 14 Y HN -0.152 nan 8.280 nan 0.000 0.508 15 Y N 0.042 120.440 120.300 0.164 0.000 2.509 15 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 15 Y C 1.014 176.905 175.900 -0.015 0.000 1.133 15 Y CA 1.073 59.216 58.100 0.072 0.000 1.283 15 Y CB -0.323 38.211 38.460 0.124 0.000 1.001 15 Y HN 0.107 nan 8.280 nan 0.000 0.555 16 N N 1.069 119.808 118.700 0.066 0.000 3.250 16 N HA 0.205 4.945 4.740 -0.000 0.000 0.307 16 N C -1.295 174.210 175.510 -0.008 0.000 1.355 16 N CA 0.144 53.200 53.050 0.009 0.000 1.192 16 N CB -0.656 37.822 38.487 -0.015 0.000 1.478 16 N HN 0.141 nan 8.380 nan 0.000 0.543 17 I N -0.016 120.543 120.570 -0.018 0.000 2.468 17 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 17 I C -0.115 176.006 176.117 0.007 0.000 1.039 17 I CA -0.610 60.666 61.300 -0.039 0.000 1.074 17 I CB 1.958 39.886 38.000 -0.121 0.000 1.228 17 I HN 0.001 nan 8.210 nan 0.000 0.436 18 S N 4.045 119.762 115.700 0.028 0.000 3.983 18 S HA 0.036 4.506 4.470 -0.000 0.000 0.194 18 S C 0.686 175.320 174.600 0.056 0.000 1.464 18 S CA -0.372 57.865 58.200 0.062 0.000 1.021 18 S CB -0.593 62.643 63.200 0.060 0.000 1.424 18 S HN 0.723 nan 8.310 nan 0.000 0.473 19 D N 0.118 120.552 120.400 0.057 0.000 2.433 19 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 19 D C 0.166 176.511 176.300 0.075 0.000 1.114 19 D CA -0.540 53.482 54.000 0.038 0.000 0.837 19 D CB -0.146 40.649 40.800 -0.007 0.000 0.984 19 D HN 0.411 nan 8.370 nan 0.000 0.505 20 F N 2.496 122.438 119.950 -0.014 0.000 2.502 20 F HA 0.262 4.789 4.527 -0.000 0.000 0.371 20 F C 0.333 176.134 175.800 0.002 0.000 1.083 20 F CA -0.469 57.529 58.000 -0.003 0.000 1.174 20 F CB 1.042 40.048 39.000 0.009 0.000 1.096 20 F HN -0.243 nan 8.300 nan 0.000 0.545 21 S N 8.503 123.867 115.700 -0.560 0.000 2.405 21 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 21 S C 0.254 174.403 174.600 -0.751 0.000 1.137 21 S CA -0.931 56.985 58.200 -0.473 0.000 1.061 21 S CB -0.272 62.756 63.200 -0.288 0.000 1.001 21 S HN 0.615 nan 8.310 nan 0.000 0.507 22 M N 5.949 125.288 119.600 -0.434 0.000 2.240 22 M HA 0.199 4.679 4.480 -0.000 0.000 0.333 22 M C -1.330 174.879 176.300 -0.151 0.000 1.110 22 M CA -1.805 53.355 55.300 -0.234 0.000 1.173 22 M CB 0.016 32.617 32.600 0.001 0.000 1.458 22 M HN 0.381 nan 8.290 nan 0.000 0.458 23 P HA -0.150 nan 4.420 nan 0.000 0.219 23 P C 0.935 178.218 177.300 -0.029 0.000 1.146 23 P CA 1.253 64.329 63.100 -0.040 0.000 0.808 23 P CB -0.147 31.556 31.700 0.006 0.000 0.779 24 N N -1.108 117.583 118.700 -0.015 0.000 2.270 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 24 N C 1.494 176.992 175.510 -0.021 0.000 1.016 24 N CA 2.116 55.160 53.050 -0.010 0.000 0.870 24 N CB -0.590 37.899 38.487 0.003 0.000 0.979 24 N HN 0.265 nan 8.380 nan 0.000 0.431 25 G N 0.390 109.169 108.800 -0.035 0.000 3.288 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.195 25 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.195 25 G C -0.038 174.838 174.900 -0.040 0.000 1.093 25 G CA 0.136 45.211 45.100 -0.041 0.000 0.852 25 G HN 0.729 nan 8.290 nan 0.000 0.453 26 K N 1.891 122.279 120.400 -0.019 0.000 2.336 26 K HA 0.528 4.848 4.320 -0.000 0.000 0.262 26 K C -0.167 176.431 176.600 -0.003 0.000 0.992 26 K CA 0.047 56.332 56.287 -0.004 0.000 0.927 26 K CB 0.575 33.083 32.500 0.013 0.000 0.956 26 K HN 0.038 nan 8.250 nan 0.000 0.495 27 K N 2.475 122.884 120.400 0.015 0.000 2.183 27 K HA 0.261 4.581 4.320 -0.000 0.000 0.274 27 K C -0.472 176.183 176.600 0.092 0.000 1.009 27 K CA -0.485 55.824 56.287 0.037 0.000 0.888 27 K CB 1.419 33.934 32.500 0.024 0.000 1.078 27 K HN 0.653 nan 8.250 nan 0.000 0.459 28 E N 1.622 121.928 120.200 0.176 0.000 2.393 28 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 28 E C -0.491 176.237 176.600 0.212 0.000 0.941 28 E CA -0.890 55.630 56.400 0.201 0.000 0.801 28 E CB 2.000 31.846 29.700 0.242 0.000 1.313 28 E HN 0.270 nan 8.360 nan 0.000 0.435 29 K N 0.991 121.483 120.400 0.154 0.000 2.380 29 K HA 0.126 4.446 4.320 -0.000 0.000 0.267 29 K C 0.167 176.828 176.600 0.101 0.000 0.990 29 K CA 0.095 56.473 56.287 0.152 0.000 0.946 29 K CB 0.450 33.086 32.500 0.227 0.000 0.937 29 K HN 0.137 nan 8.250 nan 0.000 0.491 30 R N 0.983 121.559 120.500 0.127 0.000 2.421 30 R HA 0.026 4.366 4.340 -0.000 0.000 0.305 30 R C 0.575 176.929 176.300 0.090 0.000 1.039 30 R CA -0.202 55.950 56.100 0.086 0.000 1.003 30 R CB 0.351 30.692 30.300 0.069 0.000 0.959 30 R HN 0.697 nan 8.270 nan 0.000 0.427 31 G N 3.084 111.735 108.800 -0.247 0.000 2.569 31 G HA2 0.163 4.123 3.960 -0.000 0.000 0.249 31 G HA3 0.163 4.123 3.960 -0.000 0.000 0.249 31 G C 0.154 174.938 174.900 -0.194 0.000 1.216 31 G CA -0.751 44.109 45.100 -0.400 0.000 0.845 31 G HN 0.424 nan 8.290 nan 0.000 0.568 32 L N 2.296 123.253 121.223 -0.443 0.000 2.483 32 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 32 L C -1.123 175.630 176.870 -0.195 0.000 1.213 32 L CA -1.223 53.291 54.840 -0.543 0.000 0.843 32 L CB 0.472 42.053 42.059 -0.796 0.000 1.107 32 L HN 0.423 nan 8.230 nan 0.000 0.487 33 P HA 0.226 nan 4.420 nan 0.000 0.279 33 P C -0.759 176.709 177.300 0.280 0.000 1.282 33 P CA -0.550 62.668 63.100 0.197 0.000 0.788 33 P CB 0.645 32.539 31.700 0.323 0.000 1.139 34 I N -3.245 117.477 120.570 0.252 0.000 2.581 34 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 34 I C -2.477 173.745 176.117 0.176 0.000 1.047 34 I CA -2.883 58.551 61.300 0.223 0.000 1.374 34 I CB -0.902 37.166 38.000 0.114 0.000 1.423 34 I HN 0.068 nan 8.210 nan 0.000 0.549 35 P HA 0.083 nan 4.420 nan 0.000 0.267 35 P C -0.065 177.144 177.300 -0.152 0.000 1.205 35 P CA -0.319 62.526 63.100 -0.425 0.000 0.765 35 P CB 0.492 31.847 31.700 -0.576 0.000 0.828 36 K N 2.603 122.944 120.400 -0.099 0.000 2.280 36 K HA 0.112 4.431 4.320 -0.000 0.000 0.202 36 K C 0.386 176.952 176.600 -0.055 0.000 1.047 36 K CA 0.764 57.029 56.287 -0.036 0.000 0.942 36 K CB 0.064 32.563 32.500 -0.003 0.000 0.739 36 K HN 0.400 nan 8.250 nan 0.000 0.457 37 A N 1.221 123.982 122.820 -0.098 0.000 2.540 37 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 37 A C -1.666 175.850 177.584 -0.113 0.000 1.056 37 A CA -1.017 50.970 52.037 -0.083 0.000 0.700 37 A CB 1.524 20.489 19.000 -0.059 0.000 1.280 37 A HN 0.226 nan 8.150 nan 0.000 0.398 38 R N 1.150 121.597 120.500 -0.089 0.000 2.229 38 R HA 0.642 4.982 4.340 -0.000 0.000 0.328 38 R C -0.296 175.963 176.300 -0.068 0.000 1.009 38 R CA 0.231 56.278 56.100 -0.088 0.000 0.864 38 R CB 0.092 30.351 30.300 -0.070 0.000 1.085 38 R HN 1.460 nan 8.270 nan 0.000 0.453 39 C N 3.684 122.942 119.300 -0.071 0.000 3.161 39 C HA 0.722 5.182 4.460 -0.000 0.000 0.330 39 C C -1.442 173.512 174.990 -0.060 0.000 1.396 39 C CA -0.814 58.170 59.018 -0.056 0.000 1.536 39 C CB 2.208 29.919 27.740 -0.049 0.000 1.978 39 C HN 0.839 nan 8.230 nan 0.000 0.454 40 Q N 1.700 121.471 119.800 -0.050 0.000 2.325 40 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 40 Q C -0.728 175.247 176.000 -0.041 0.000 1.020 40 Q CA -0.468 55.302 55.803 -0.055 0.000 0.785 40 Q CB 1.408 30.120 28.738 -0.043 0.000 1.259 40 Q HN 1.080 nan 8.270 nan 0.000 0.452 41 V N 4.988 124.862 119.914 -0.067 0.000 2.455 41 V HA 0.402 4.522 4.120 -0.000 0.000 0.273 41 V C -0.509 175.646 176.094 0.103 0.000 1.045 41 V CA -0.297 61.981 62.300 -0.036 0.000 0.976 41 V CB -0.201 31.540 31.823 -0.138 0.000 0.993 41 V HN 0.708 nan 8.190 nan 0.000 0.475 42 I N 3.293 123.949 120.570 0.143 0.000 2.740 42 I HA 0.565 4.735 4.170 -0.000 0.000 0.303 42 I C 0.192 176.370 176.117 0.101 0.000 1.044 42 I CA -0.789 60.597 61.300 0.143 0.000 1.064 42 I CB 1.629 39.650 38.000 0.036 0.000 1.249 42 I HN 0.751 nan 8.210 nan 0.000 0.433 43 N N 3.022 121.684 118.700 -0.063 0.000 2.608 43 N HA -0.230 4.510 4.740 -0.000 0.000 0.273 43 N C -1.667 173.815 175.510 -0.047 0.000 1.133 43 N CA 0.813 53.790 53.050 -0.120 0.000 0.726 43 N CB -0.416 38.046 38.487 -0.042 0.000 0.890 43 N HN 0.796 nan 8.380 nan 0.000 0.548 44 Y N -0.465 119.791 120.300 -0.072 0.000 2.549 44 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 44 Y C -0.030 175.819 175.900 -0.085 0.000 1.053 44 Y CA -1.321 56.734 58.100 -0.074 0.000 1.105 44 Y CB 1.203 39.615 38.460 -0.080 0.000 1.258 44 Y HN 0.173 nan 8.280 nan 0.000 0.478 45 E N 3.217 123.483 120.200 0.109 0.000 2.580 45 E HA 0.382 4.732 4.350 -0.000 0.000 0.248 45 E C -2.153 174.395 176.600 -0.088 0.000 1.018 45 E CA -0.406 55.969 56.400 -0.041 0.000 0.775 45 E CB 0.653 30.350 29.700 -0.006 0.000 1.378 45 E HN 0.870 nan 8.360 nan 0.000 0.401 46 L N 4.272 125.430 121.223 -0.108 0.000 2.294 46 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 46 L C -0.781 176.047 176.870 -0.071 0.000 1.015 46 L CA -0.858 53.970 54.840 -0.021 0.000 0.831 46 L CB 0.708 42.840 42.059 0.122 0.000 1.217 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 W N 2.409 123.874 121.300 0.275 0.000 2.322 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.307 47 W C 1.372 178.073 176.519 0.303 0.000 1.220 47 W CA -0.327 57.177 57.345 0.265 0.000 1.210 47 W CB 0.918 30.527 29.460 0.249 0.000 1.223 47 W HN 0.577 nan 8.180 nan 0.000 0.511 48 E N 0.721 121.137 120.200 0.360 0.000 2.110 48 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 48 E C 1.813 178.537 176.600 0.206 0.000 0.988 48 E CA 2.245 58.768 56.400 0.204 0.000 0.804 48 E CB 0.394 30.152 29.700 0.097 0.000 0.745 48 E HN 0.605 nan 8.360 nan 0.000 0.458 49 T N -5.367 109.363 114.554 0.294 0.000 2.989 49 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 49 T C 1.237 176.210 174.700 0.455 0.000 0.981 49 T CA 0.353 62.635 62.100 0.304 0.000 0.980 49 T CB 0.892 69.894 68.868 0.224 0.000 1.133 49 T HN 0.245 nan 8.240 nan 0.000 0.489 50 G N 1.049 110.077 108.800 0.380 0.000 2.248 50 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 50 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 50 G C 0.104 174.937 174.900 -0.112 0.000 1.085 50 G CA 0.314 45.520 45.100 0.176 0.000 0.845 50 G HN 0.567 nan 8.290 nan 0.000 0.494 51 Y N -0.554 119.651 120.300 -0.158 0.000 2.200 51 Y HA 0.272 4.822 4.550 0.000 0.000 0.290 51 Y C 2.347 178.015 175.900 -0.386 0.000 1.137 51 Y CA 2.579 60.534 58.100 -0.242 0.000 1.163 51 Y CB 0.032 38.423 38.460 -0.114 0.000 0.988 51 Y HN 0.387 nan 8.280 nan 0.000 0.518 52 L N -2.573 118.401 121.223 -0.415 0.000 2.641 52 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 52 L C -0.865 175.501 176.870 -0.839 0.000 1.049 52 L CA 0.164 54.596 54.840 -0.679 0.000 0.866 52 L CB 0.021 41.676 42.059 -0.673 0.000 1.264 52 L HN -0.059 nan 8.230 nan 0.000 0.483 53 Y N -0.391 119.433 120.300 -0.793 0.000 2.528 53 Y HA 0.532 5.082 4.550 -0.000 0.000 0.335 53 Y C 0.401 175.914 175.900 -0.645 0.000 1.093 53 Y CA -1.048 56.605 58.100 -0.744 0.000 1.134 53 Y CB 1.111 39.050 38.460 -0.870 0.000 1.253 53 Y HN -0.043 nan 8.280 nan 0.000 0.478 54 T N -1.461 113.038 114.554 -0.092 0.000 2.875 54 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 54 T C 0.002 174.837 174.700 0.227 0.000 0.995 54 T CA -0.999 61.130 62.100 0.049 0.000 1.060 54 T CB 1.038 69.927 68.868 0.035 0.000 0.967 54 T HN 0.537 nan 8.240 nan 0.000 0.476 55 S N 2.134 118.007 115.700 0.289 0.000 2.593 55 S HA 0.552 5.022 4.470 -0.000 0.000 0.269 55 S C 0.370 174.992 174.600 0.036 0.000 1.334 55 S CA -0.812 57.514 58.200 0.210 0.000 1.015 55 S CB 0.450 63.556 63.200 -0.155 0.000 0.912 55 S HN 1.103 nan 8.310 nan 0.000 0.541 56 S N -0.198 115.515 115.700 0.021 0.000 2.546 56 S HA 0.842 5.312 4.470 -0.000 0.000 0.272 56 S C -0.994 173.612 174.600 0.009 0.000 1.140 56 S CA -0.828 57.377 58.200 0.009 0.000 0.920 56 S CB 1.725 64.952 63.200 0.046 0.000 1.083 56 S HN 1.136 nan 8.310 nan 0.000 0.476 57 A N 1.753 124.574 122.820 0.002 0.000 2.577 57 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 57 A C -0.540 177.058 177.584 0.023 0.000 1.060 57 A CA -0.812 51.246 52.037 0.036 0.000 0.697 57 A CB 1.292 20.301 19.000 0.015 0.000 1.281 57 A HN 0.842 nan 8.150 nan 0.000 0.402 58 T N 2.668 117.244 114.554 0.036 0.000 2.743 58 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 58 T C -0.183 174.528 174.700 0.018 0.000 0.945 58 T CA 0.101 62.213 62.100 0.020 0.000 1.030 58 T CB -0.036 68.842 68.868 0.015 0.000 0.912 58 T HN 0.426 nan 8.240 nan 0.000 0.483 59 L N 2.775 124.000 121.223 0.004 0.000 2.325 59 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 59 L C 2.080 178.945 176.870 -0.008 0.000 1.023 59 L CA -0.824 54.013 54.840 -0.005 0.000 0.811 59 L CB 1.437 43.488 42.059 -0.013 0.000 1.249 59 L HN 0.769 nan 8.230 nan 0.000 0.431 60 T N -1.107 113.439 114.554 -0.013 0.000 2.746 60 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 60 T C 0.819 175.510 174.700 -0.016 0.000 1.039 60 T CA 0.639 62.730 62.100 -0.014 0.000 1.142 60 T CB -0.042 68.816 68.868 -0.017 0.000 0.866 60 T HN 0.227 nan 8.240 nan 0.000 0.444 61 V N 2.911 122.813 119.914 -0.021 0.000 2.834 61 V HA 0.438 4.558 4.120 -0.000 0.000 0.301 61 V C 0.571 176.655 176.094 -0.016 0.000 1.066 61 V CA -0.457 61.831 62.300 -0.021 0.000 1.052 61 V CB 1.320 33.126 31.823 -0.029 0.000 1.021 61 V HN 0.728 nan 8.190 nan 0.000 0.480 62 S N 6.159 121.851 115.700 -0.013 0.000 3.919 62 S HA 0.259 4.729 4.470 -0.000 0.000 0.245 62 S C -0.215 174.379 174.600 -0.010 0.000 1.344 62 S CA -0.277 57.918 58.200 -0.010 0.000 0.896 62 S CB -0.315 62.880 63.200 -0.007 0.000 1.557 62 S HN 1.245 nan 8.310 nan 0.000 0.468 63 V N 0.879 120.787 119.914 -0.010 0.000 2.963 63 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 63 V C -0.006 176.085 176.094 -0.005 0.000 1.077 63 V CA -0.688 61.606 62.300 -0.009 0.000 1.124 63 V CB 0.370 32.188 31.823 -0.008 0.000 0.987 63 V HN 0.896 nan 8.190 nan 0.000 0.487 64 E N 2.176 122.373 120.200 -0.004 0.000 2.359 64 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 64 E C -1.098 175.501 176.600 -0.002 0.000 0.920 64 E CA -1.219 55.179 56.400 -0.002 0.000 0.788 64 E CB 2.018 31.716 29.700 -0.002 0.000 1.279 64 E HN 0.543 nan 8.360 nan 0.000 0.438 65 V N 1.735 121.648 119.914 -0.002 0.000 2.557 65 V HA 0.256 4.375 4.120 -0.000 0.000 0.301 65 V C 1.314 177.405 176.094 -0.005 0.000 1.026 65 V CA 1.780 64.078 62.300 -0.003 0.000 1.137 65 V CB -0.176 31.645 31.823 -0.004 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.836 112.631 108.800 -0.009 0.000 2.339 66 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G C -0.076 174.807 174.900 -0.029 0.000 1.015 66 G CA -0.111 44.979 45.100 -0.017 0.000 0.635 66 G HN 0.663 nan 8.290 nan 0.000 0.499 67 D N 1.881 122.268 120.400 -0.021 0.000 2.449 67 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 67 D C 0.890 177.163 176.300 -0.044 0.000 1.149 67 D CA 0.278 54.259 54.000 -0.032 0.000 0.878 67 D CB 0.693 41.487 40.800 -0.009 0.000 1.198 67 D HN 0.262 nan 8.370 nan 0.000 0.446 68 I N 1.747 122.251 120.570 -0.110 0.000 2.331 68 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 68 I C 0.074 176.235 176.117 0.074 0.000 0.998 68 I CA -0.737 60.500 61.300 -0.105 0.000 1.267 68 I CB 0.968 38.616 38.000 -0.586 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.666 126.666 119.914 0.145 0.000 2.347 69 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 69 V C 0.218 176.446 176.094 0.222 0.000 1.021 69 V CA -0.665 61.738 62.300 0.171 0.000 0.847 69 V CB 1.487 33.398 31.823 0.148 0.000 0.990 69 V HN 0.739 nan 8.190 nan 0.000 0.444 70 Q N 4.934 124.861 119.800 0.213 0.000 2.400 70 Q HA 0.507 4.847 4.340 -0.000 0.000 0.255 70 Q C -1.103 174.969 176.000 0.120 0.000 1.008 70 Q CA -0.594 55.328 55.803 0.199 0.000 0.841 70 Q CB 1.106 30.041 28.738 0.327 0.000 1.220 70 Q HN 0.726 nan 8.270 nan 0.000 0.474 71 I N 5.049 125.689 120.570 0.116 0.000 2.352 71 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 71 I C -0.366 175.749 176.117 -0.005 0.000 1.036 71 I CA -0.124 61.181 61.300 0.007 0.000 1.336 71 I CB 0.808 38.814 38.000 0.010 0.000 1.407 71 I HN 0.475 nan 8.210 nan 0.000 0.497 72 L N 6.702 127.844 121.223 -0.134 0.000 2.325 72 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 72 L C -0.876 175.835 176.870 -0.264 0.000 1.054 72 L CA -0.429 54.372 54.840 -0.065 0.000 0.804 72 L CB 0.740 42.781 42.059 -0.030 0.000 1.200 72 L HN 0.368 nan 8.230 nan 0.000 0.436 73 F N 1.767 121.715 119.950 -0.004 0.000 2.529 73 F HA 0.383 4.910 4.527 -0.000 0.000 0.320 73 F C -1.695 174.106 175.800 0.001 0.000 1.118 73 F CA -1.606 56.391 58.000 -0.006 0.000 0.915 73 F CB 1.739 40.736 39.000 -0.005 0.000 1.161 73 F HN 0.344 nan 8.300 nan 0.000 0.445 74 P HA 0.034 nan 4.420 nan 0.000 0.246 74 P C -1.018 176.336 177.300 0.090 0.000 1.686 74 P CA 0.338 63.494 63.100 0.094 0.000 0.867 74 P CB -0.291 31.444 31.700 0.058 0.000 1.733 75 E N -0.740 119.523 120.200 0.106 0.000 2.393 75 E HA 0.533 4.883 4.350 -0.000 0.000 0.273 75 E C -0.980 175.640 176.600 0.034 0.000 0.918 75 E CA -1.341 55.092 56.400 0.054 0.000 0.773 75 E CB 2.245 31.965 29.700 0.034 0.000 1.275 75 E HN -0.134 nan 8.360 nan 0.000 0.451 76 V N -0.966 118.951 119.914 0.004 0.000 2.555 76 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 76 V C -0.455 175.618 176.094 -0.034 0.000 1.038 76 V CA -0.917 61.382 62.300 -0.002 0.000 0.887 76 V CB 1.456 33.282 31.823 0.007 0.000 0.991 76 V HN 0.542 nan 8.190 nan 0.000 0.434 77 V N 6.131 126.028 119.914 -0.028 0.000 2.370 77 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 77 V C -2.295 173.789 176.094 -0.017 0.000 1.023 77 V CA -1.461 60.812 62.300 -0.045 0.000 0.857 77 V CB 1.953 33.745 31.823 -0.051 0.000 0.985 77 V HN 0.929 nan 8.190 nan 0.000 0.443 78 P HA 0.466 nan 4.420 nan 0.000 0.300 78 P C -0.885 176.427 177.300 0.019 0.000 1.356 78 P CA -0.483 62.613 63.100 -0.008 0.000 0.823 78 P CB 1.093 32.784 31.700 -0.014 0.000 0.934 79 I N -0.809 119.781 120.570 0.033 0.000 2.392 79 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 79 I C -0.002 176.157 176.117 0.071 0.000 0.985 79 I CA -0.837 60.514 61.300 0.085 0.000 1.221 79 I CB 1.554 39.643 38.000 0.148 0.000 1.366 79 I HN 0.160 nan 8.210 nan 0.000 0.467 80 E N 4.468 124.753 120.200 0.141 0.000 2.001 80 E HA 0.117 4.467 4.350 -0.000 0.000 0.279 80 E C 0.474 177.242 176.600 0.279 0.000 1.045 80 E CA -0.105 56.398 56.400 0.172 0.000 0.833 80 E CB 0.754 30.598 29.700 0.241 0.000 1.077 80 E HN 0.864 nan 8.360 nan 0.000 0.397 81 E N 2.960 123.226 120.200 0.110 0.000 2.299 81 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 81 E C 0.275 176.900 176.600 0.041 0.000 0.998 81 E CA 0.087 56.556 56.400 0.115 0.000 0.851 81 E CB 0.471 30.109 29.700 -0.103 0.000 0.795 81 E HN 0.242 nan 8.360 nan 0.000 0.492 82 A N 0.835 123.504 122.820 -0.253 0.000 2.532 82 A HA 0.347 4.667 4.320 -0.000 0.000 0.290 82 A C 0.433 177.444 177.584 -0.956 0.000 1.143 82 A CA -0.739 50.870 52.037 -0.714 0.000 0.728 82 A CB 1.230 19.974 19.000 -0.427 0.000 1.317 82 A HN 0.126 nan 8.150 nan 0.000 0.414 83 L N 0.339 120.828 121.223 -1.223 0.000 2.021 83 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 83 L C 1.605 178.221 176.870 -0.424 0.000 1.074 83 L CA 3.307 57.565 54.840 -0.971 0.000 0.760 83 L CB -0.910 40.751 42.059 -0.663 0.000 0.889 83 L HN 0.941 nan 8.230 nan 0.000 0.433 84 G N -1.342 107.263 108.800 -0.325 0.000 2.784 84 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.208 84 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.208 84 G C 0.786 175.595 174.900 -0.152 0.000 1.120 84 G CA -0.313 44.676 45.100 -0.185 0.000 0.774 84 G HN 0.119 nan 8.290 nan 0.000 0.528 85 K N 1.390 121.677 120.400 -0.190 0.000 2.339 85 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 85 K C -0.628 175.901 176.600 -0.119 0.000 1.050 85 K CA 0.127 56.323 56.287 -0.152 0.000 0.956 85 K CB 0.569 32.964 32.500 -0.175 0.000 0.990 85 K HN 0.023 nan 8.250 nan 0.000 0.475 86 K N 3.342 123.685 120.400 -0.095 0.000 2.316 86 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 86 K C -0.864 175.675 176.600 -0.103 0.000 0.934 86 K CA -0.697 55.546 56.287 -0.074 0.000 0.802 86 K CB 2.112 34.588 32.500 -0.041 0.000 1.171 86 K HN 0.366 nan 8.250 nan 0.000 0.426 87 K N 2.474 122.799 120.400 -0.125 0.000 2.292 87 K HA 0.213 4.533 4.320 -0.000 0.000 0.257 87 K C -0.655 175.888 176.600 -0.095 0.000 0.940 87 K CA -0.719 55.476 56.287 -0.153 0.000 0.811 87 K CB 1.013 33.337 32.500 -0.293 0.000 1.120 87 K HN 0.277 nan 8.250 nan 0.000 0.428 88 K N 4.670 125.032 120.400 -0.064 0.000 2.166 88 K HA 0.060 4.380 4.320 -0.000 0.000 0.273 88 K C -0.346 176.250 176.600 -0.007 0.000 1.095 88 K CA -0.072 56.199 56.287 -0.027 0.000 0.985 88 K CB -0.006 32.486 32.500 -0.014 0.000 1.172 88 K HN 0.460 nan 8.250 nan 0.000 0.401 89 L N 4.238 125.465 121.223 0.006 0.000 2.264 89 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 89 L C -0.240 176.663 176.870 0.054 0.000 1.044 89 L CA -0.280 54.590 54.840 0.050 0.000 0.807 89 L CB 0.868 42.972 42.059 0.075 0.000 1.192 89 L HN 0.451 nan 8.230 nan 0.000 0.425 90 N N 4.045 122.791 118.700 0.075 0.000 2.513 90 N HA 0.082 4.822 4.740 -0.000 0.000 0.268 90 N C -0.213 175.345 175.510 0.080 0.000 1.180 90 N CA -0.420 52.675 53.050 0.074 0.000 0.948 90 N CB 1.501 40.040 38.487 0.087 0.000 1.083 90 N HN 0.477 nan 8.380 nan 0.000 0.455 91 L N 2.621 123.886 121.223 0.070 0.000 2.477 91 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 91 L C -0.286 176.680 176.870 0.160 0.000 1.157 91 L CA 0.767 55.638 54.840 0.052 0.000 0.889 91 L CB -0.154 41.874 42.059 -0.051 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.830 125.301 120.400 0.118 0.000 2.732 92 D HA 0.508 5.148 4.640 -0.000 0.000 0.229 92 D C -0.931 175.434 176.300 0.108 0.000 1.152 92 D CA -0.150 53.946 54.000 0.160 0.000 0.854 92 D CB 1.888 42.748 40.800 0.101 0.000 1.590 92 D HN 0.477 nan 8.370 nan 0.000 0.468 93 M N 2.090 121.776 119.600 0.144 0.000 1.999 93 M HA 0.312 4.792 4.480 -0.000 0.000 0.299 93 M C -1.188 175.008 176.300 -0.173 0.000 0.900 93 M CA -0.783 54.511 55.300 -0.009 0.000 0.904 93 M CB 1.794 34.537 32.600 0.237 0.000 1.477 93 M HN -0.021 nan 8.290 nan 0.000 0.403 94 V N 4.046 123.783 119.914 -0.295 0.000 2.407 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.278 94 V C -0.911 175.014 176.094 -0.281 0.000 1.037 94 V CA -0.290 61.906 62.300 -0.174 0.000 0.900 94 V CB 0.847 32.604 31.823 -0.110 0.000 0.983 94 V HN 0.608 nan 8.190 nan 0.000 0.459 95 Y N 3.671 124.094 120.300 0.205 0.000 2.609 95 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 95 Y C -0.371 175.637 175.900 0.180 0.000 1.058 95 Y CA -1.076 57.150 58.100 0.210 0.000 1.055 95 Y CB 1.997 40.552 38.460 0.158 0.000 1.292 95 Y HN 0.552 nan 8.280 nan 0.000 0.476 96 L N 1.471 122.875 121.223 0.301 0.000 2.307 96 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 96 L C -1.207 175.726 176.870 0.105 0.000 1.023 96 L CA -0.656 54.263 54.840 0.131 0.000 0.810 96 L CB 1.305 43.372 42.059 0.013 0.000 1.231 96 L HN 0.460 nan 8.230 nan 0.000 0.423 97 V N 4.733 124.681 119.914 0.057 0.000 2.439 97 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 97 V C 1.273 177.378 176.094 0.018 0.000 1.040 97 V CA 0.646 62.967 62.300 0.034 0.000 1.002 97 V CB 0.493 32.328 31.823 0.019 0.000 1.000 97 V HN 1.045 nan 8.190 nan 0.000 0.477 98 T N 0.530 115.095 114.554 0.018 0.000 3.010 98 T HA 0.144 4.493 4.350 -0.000 0.000 0.252 98 T C 0.305 175.006 174.700 0.002 0.000 1.047 98 T CA 0.449 62.554 62.100 0.008 0.000 1.140 98 T CB 0.281 69.155 68.868 0.011 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.450 119.952 120.400 0.004 0.000 2.836 99 D HA 0.467 5.107 4.640 -0.000 0.000 0.215 99 D C -1.851 174.450 176.300 0.002 0.000 1.255 99 D CA -0.522 53.478 54.000 0.001 0.000 0.822 99 D CB 2.204 43.004 40.800 -0.000 0.000 1.656 99 D HN 0.052 nan 8.370 nan 0.000 0.511 100 V N 3.515 123.429 119.914 0.001 0.000 2.495 100 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 100 V C 0.028 176.122 176.094 0.000 0.000 1.031 100 V CA -0.759 61.542 62.300 0.000 0.000 0.871 100 V CB 1.580 33.402 31.823 -0.001 0.000 0.988 100 V HN 0.672 nan 8.190 nan 0.000 0.432 101 D N 3.132 123.532 120.400 0.001 0.000 2.511 101 D HA 0.193 4.833 4.640 -0.000 0.000 0.276 101 D C 0.841 177.141 176.300 0.000 0.000 1.220 101 D CA -0.517 53.483 54.000 0.001 0.000 1.077 101 D CB 0.811 41.612 40.800 0.002 0.000 1.126 101 D HN 0.400 nan 8.370 nan 0.000 0.583 102 E N -0.545 119.655 120.200 0.000 0.000 2.077 102 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 102 E C 1.655 178.254 176.600 -0.000 0.000 0.989 102 E CA 1.780 58.180 56.400 -0.000 0.000 0.800 102 E CB -0.425 29.275 29.700 -0.000 0.000 0.746 102 E HN 0.495 nan 8.360 nan 0.000 0.452 103 S N 0.136 115.836 115.700 0.001 0.000 2.754 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 103 S C 0.467 175.068 174.600 0.001 0.000 0.951 103 S CA 0.263 58.463 58.200 0.001 0.000 0.954 103 S CB -0.521 62.680 63.200 0.002 0.000 0.780 103 S HN 0.315 nan 8.310 nan 0.000 0.509 104 N N 1.260 119.961 118.700 0.000 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -0.302 175.209 175.510 0.001 0.000 1.123 104 N CA 0.963 54.013 53.050 -0.000 0.000 0.739 104 N CB -1.229 37.257 38.487 -0.002 0.000 1.113 104 N HN 0.704 nan 8.380 nan 0.000 0.561 105 K N 0.473 120.875 120.400 0.003 0.000 2.310 105 K HA 0.471 4.791 4.320 -0.000 0.000 0.290 105 K C -0.435 176.167 176.600 0.003 0.000 1.077 105 K CA 0.117 56.407 56.287 0.005 0.000 0.922 105 K CB 0.337 32.842 32.500 0.008 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.732 126.552 122.820 -0.000 0.000 2.301 106 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 106 A C -0.327 177.252 177.584 -0.008 0.000 1.185 106 A CA -0.505 51.530 52.037 -0.003 0.000 0.830 106 A CB 0.654 19.651 19.000 -0.005 0.000 1.112 106 A HN 0.712 nan 8.150 nan 0.000 0.508 107 T N 3.981 118.534 114.554 -0.002 0.000 2.723 107 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 107 T C -0.104 174.595 174.700 -0.002 0.000 0.925 107 T CA 0.200 62.301 62.100 0.002 0.000 1.030 107 T CB -0.306 68.569 68.868 0.011 0.000 0.905 107 T HN 0.420 nan 8.240 nan 0.000 0.502 108 L N 3.689 124.889 121.223 -0.037 0.000 2.282 108 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 108 L C 0.396 177.307 176.870 0.068 0.000 1.033 108 L CA -0.703 54.108 54.840 -0.048 0.000 0.807 108 L CB 1.269 43.117 42.059 -0.352 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.722 123.240 120.400 0.197 0.000 2.274 109 K HA 0.321 4.641 4.320 -0.000 0.000 0.262 109 K C -0.552 176.314 176.600 0.442 0.000 0.961 109 K CA -0.818 55.627 56.287 0.264 0.000 0.833 109 K CB 1.017 33.606 32.500 0.148 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.448 122.472 118.700 0.540 0.000 2.359 110 N HA -0.099 4.641 4.740 -0.000 0.000 0.261 110 N C 0.394 176.131 175.510 0.380 0.000 1.267 110 N CA 0.359 53.700 53.050 0.485 0.000 0.864 110 N CB 0.124 38.936 38.487 0.543 0.000 1.063 110 N HN 0.536 nan 8.380 nan 0.000 0.474 111 Y N 2.543 122.935 120.300 0.154 0.000 2.096 111 Y HA -0.394 4.156 4.550 -0.000 0.000 0.278 111 Y C 1.858 177.813 175.900 0.092 0.000 1.192 111 Y CA 1.748 59.910 58.100 0.103 0.000 1.143 111 Y CB -0.259 38.234 38.460 0.054 0.000 0.963 111 Y HN 0.713 nan 8.280 nan 0.000 0.505 112 F N -0.853 119.153 119.950 0.093 0.000 2.075 112 F HA -0.260 4.267 4.527 0.000 0.000 0.297 112 F C 1.674 177.365 175.800 -0.181 0.000 1.113 112 F CA 2.052 59.977 58.000 -0.124 0.000 1.218 112 F CB -0.918 37.874 39.000 -0.348 0.000 0.984 112 F HN 0.072 nan 8.300 nan 0.000 0.472 113 W N 0.165 121.509 121.300 0.072 0.000 2.465 113 W HA 0.016 4.676 4.660 -0.000 0.000 0.268 113 W C 2.431 178.878 176.519 -0.121 0.000 1.242 113 W CA 1.081 58.416 57.345 -0.017 0.000 1.248 113 W CB -0.874 28.686 29.460 0.166 0.000 1.118 113 W HN 0.118 nan 8.180 nan 0.000 0.587 114 A N -0.416 122.424 122.820 0.033 0.000 2.072 114 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 114 A C 1.893 179.342 177.584 -0.224 0.000 1.156 114 A CA 1.076 53.061 52.037 -0.086 0.000 0.701 114 A CB -0.524 18.412 19.000 -0.107 0.000 0.816 114 A HN 0.340 nan 8.150 nan 0.000 0.458 115 M N 0.150 119.551 119.600 -0.331 0.000 2.216 115 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 115 M C 1.678 177.791 176.300 -0.310 0.000 1.080 115 M CA 1.576 56.668 55.300 -0.347 0.000 1.153 115 M CB -0.192 32.209 32.600 -0.333 0.000 1.356 115 M HN 0.495 nan 8.290 nan 0.000 0.432 116 I N -1.276 119.044 120.570 -0.417 0.000 3.680 116 I HA 0.148 4.318 4.170 -0.000 0.000 0.306 116 I C -0.150 175.869 176.117 -0.164 0.000 1.260 116 I CA -0.081 61.012 61.300 -0.344 0.000 1.201 116 I CB -0.671 37.019 38.000 -0.517 0.000 1.009 116 I HN 0.121 nan 8.210 nan 0.000 0.467 117 E N 1.517 121.639 120.200 -0.131 0.000 2.414 117 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 117 E C 0.731 177.293 176.600 -0.064 0.000 1.000 117 E CA 0.519 56.875 56.400 -0.072 0.000 0.914 117 E CB 0.590 30.244 29.700 -0.077 0.000 0.948 117 E HN 0.492 nan 8.360 nan 0.000 0.444 118 S N 0.244 115.921 115.700 -0.038 0.000 3.146 118 S HA -0.237 4.233 4.470 -0.000 0.000 0.285 118 S C 0.012 174.600 174.600 -0.021 0.000 1.293 118 S CA 0.495 58.678 58.200 -0.028 0.000 1.137 118 S CB -1.101 62.078 63.200 -0.034 0.000 1.357 118 S HN 0.481 nan 8.310 nan 0.000 0.678 119 L N 3.211 124.418 121.223 -0.026 0.000 2.319 119 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 119 L C -0.188 176.702 176.870 0.034 0.000 1.099 119 L CA 0.408 55.237 54.840 -0.018 0.000 0.828 119 L CB 0.596 42.610 42.059 -0.075 0.000 1.150 119 L HN 0.039 nan 8.230 nan 0.000 0.442 120 D N 3.892 124.327 120.400 0.059 0.000 2.248 120 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 120 D C -1.161 175.203 176.300 0.106 0.000 1.027 120 D CA -0.152 53.887 54.000 0.065 0.000 0.853 120 D CB 2.720 43.542 40.800 0.037 0.000 1.243 120 D HN 0.341 nan 8.370 nan 0.000 0.462 121 V N 3.427 123.374 119.914 0.056 0.000 2.447 121 V HA 0.357 4.477 4.120 -0.000 0.000 0.292 121 V C -2.543 173.504 176.094 -0.077 0.000 1.021 121 V CA -1.914 60.371 62.300 -0.025 0.000 0.850 121 V CB 2.168 33.979 31.823 -0.019 0.000 1.005 121 V HN 0.364 nan 8.190 nan 0.000 0.426 122 P HA 0.179 nan 4.420 nan 0.000 0.275 122 P C 0.433 177.673 177.300 -0.101 0.000 1.266 122 P CA -0.060 62.989 63.100 -0.086 0.000 0.793 122 P CB 0.891 32.543 31.700 -0.081 0.000 1.074 123 N N -0.216 118.440 118.700 -0.073 0.000 2.289 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 123 N C 1.780 177.241 175.510 -0.082 0.000 1.016 123 N CA 1.514 54.523 53.050 -0.068 0.000 0.872 123 N CB -0.631 37.828 38.487 -0.046 0.000 0.973 123 N HN 0.399 nan 8.380 nan 0.000 0.433 124 A N 0.345 123.109 122.820 -0.093 0.000 1.902 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 124 A C 2.097 179.603 177.584 -0.129 0.000 1.181 124 A CA 1.209 53.188 52.037 -0.097 0.000 0.623 124 A CB -0.629 18.315 19.000 -0.093 0.000 0.818 124 A HN 0.411 nan 8.150 nan 0.000 0.443 125 I N 0.105 120.560 120.570 -0.191 0.000 2.500 125 I HA -0.148 4.022 4.170 -0.000 0.000 0.252 125 I C 2.591 178.595 176.117 -0.188 0.000 1.142 125 I CA 1.524 62.675 61.300 -0.249 0.000 1.451 125 I CB -0.525 37.195 38.000 -0.467 0.000 1.093 125 I HN 0.478 nan 8.210 nan 0.000 0.430 126 T N -1.626 112.836 114.554 -0.153 0.000 3.035 126 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 126 T C 1.718 176.368 174.700 -0.083 0.000 1.109 126 T CA 0.686 62.717 62.100 -0.114 0.000 1.119 126 T CB -0.280 68.531 68.868 -0.095 0.000 0.900 126 T HN 0.285 nan 8.240 nan 0.000 0.503 127 K N 1.526 121.880 120.400 -0.076 0.000 2.147 127 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 127 K C 1.553 178.129 176.600 -0.040 0.000 1.049 127 K CA 1.420 57.676 56.287 -0.051 0.000 0.936 127 K CB -0.412 32.060 32.500 -0.048 0.000 0.722 127 K HN 0.696 nan 8.250 nan 0.000 0.446 128 T N -0.888 113.637 114.554 -0.049 0.000 2.865 128 T HA 0.104 4.454 4.350 -0.000 0.000 0.302 128 T C 0.801 175.490 174.700 -0.017 0.000 1.078 128 T CA -0.727 61.357 62.100 -0.026 0.000 0.942 128 T CB 0.687 69.537 68.868 -0.029 0.000 1.387 128 T HN 0.175 nan 8.240 nan 0.000 0.557 129 T N -0.411 114.154 114.554 0.019 0.000 2.766 129 T HA 0.176 4.526 4.350 -0.000 0.000 0.295 129 T C 1.205 175.906 174.700 0.003 0.000 1.024 129 T CA -0.739 61.387 62.100 0.043 0.000 1.018 129 T CB 0.061 68.996 68.868 0.111 0.000 1.002 129 T HN 0.525 nan 8.240 nan 0.000 0.532 130 N N -0.199 118.508 118.700 0.012 0.000 2.289 130 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 130 N C 1.307 176.676 175.510 -0.235 0.000 1.016 130 N CA 0.762 53.758 53.050 -0.089 0.000 0.872 130 N CB -0.564 37.949 38.487 0.043 0.000 0.973 130 N HN 0.707 nan 8.380 nan 0.000 0.433 131 F N 2.028 121.842 119.950 -0.226 0.000 2.134 131 F HA -0.046 4.481 4.527 0.000 0.000 0.299 131 F C 2.234 177.895 175.800 -0.233 0.000 1.097 131 F CA 1.189 59.022 58.000 -0.278 0.000 1.264 131 F CB -0.409 38.601 39.000 0.016 0.000 1.001 131 F HN 0.001 nan 8.300 nan 0.000 0.479 132 A N 0.764 123.372 122.820 -0.353 0.000 1.930 132 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 132 A C 2.237 179.625 177.584 -0.327 0.000 1.175 132 A CA 1.882 53.683 52.037 -0.393 0.000 0.627 132 A CB -1.206 17.692 19.000 -0.171 0.000 0.815 132 A HN 0.520 nan 8.150 nan 0.000 0.443 133 I N -0.216 120.177 120.570 -0.295 0.000 2.286 133 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 133 I C 2.058 177.994 176.117 -0.301 0.000 1.104 133 I CA 0.667 61.821 61.300 -0.243 0.000 1.397 133 I CB -0.271 37.587 38.000 -0.238 0.000 1.072 133 I HN 0.194 nan 8.210 nan 0.000 0.417 134 I N 0.815 121.059 120.570 -0.543 0.000 2.252 134 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 134 I C 2.196 177.922 176.117 -0.653 0.000 1.102 134 I CA 1.699 62.556 61.300 -0.740 0.000 1.385 134 I CB -1.165 36.074 38.000 -1.268 0.000 1.064 134 I HN 0.273 nan 8.210 nan 0.000 0.414 135 D N -0.161 119.880 120.400 -0.599 0.000 2.219 135 D HA -0.249 4.391 4.640 -0.000 0.000 0.205 135 D C 2.141 178.320 176.300 -0.201 0.000 0.970 135 D CA 0.980 54.742 54.000 -0.397 0.000 0.851 135 D CB -0.018 40.485 40.800 -0.496 0.000 0.943 135 D HN 0.372 nan 8.370 nan 0.000 0.488 136 Y N 0.007 120.133 120.300 -0.291 0.000 2.176 136 Y HA -0.002 4.547 4.550 -0.000 0.000 0.291 136 Y C 1.844 177.641 175.900 -0.172 0.000 1.122 136 Y CA 0.964 58.947 58.100 -0.195 0.000 1.128 136 Y CB -0.500 37.851 38.460 -0.181 0.000 1.005 136 Y HN -0.072 nan 8.280 nan 0.000 0.509 137 L N 0.443 121.522 121.223 -0.239 0.000 2.079 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 137 L C 0.352 177.069 176.870 -0.255 0.000 1.081 137 L CA 1.397 56.071 54.840 -0.278 0.000 0.752 137 L CB -0.556 41.425 42.059 -0.131 0.000 0.896 137 L HN 0.181 nan 8.230 nan 0.000 0.433 138 I N 0.018 120.460 120.570 -0.214 0.000 2.282 138 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 138 I C -0.770 175.296 176.117 -0.085 0.000 1.090 138 I CA 0.099 61.328 61.300 -0.119 0.000 1.231 138 I CB 0.540 38.485 38.000 -0.092 0.000 1.434 138 I HN -0.004 nan 8.210 nan 0.000 0.487 139 D N 7.494 127.833 120.400 -0.102 0.000 2.738 139 D HA 0.299 4.939 4.640 -0.000 0.000 0.218 139 D C -2.224 174.022 176.300 -0.089 0.000 1.345 139 D CA -1.314 52.637 54.000 -0.081 0.000 0.943 139 D CB 2.486 43.206 40.800 -0.133 0.000 1.514 139 D HN 0.061 nan 8.370 nan 0.000 0.585 140 P HA -0.004 nan 4.420 nan 0.000 0.237 140 P C 0.291 177.551 177.300 -0.066 0.000 1.178 140 P CA 0.365 63.414 63.100 -0.085 0.000 0.766 140 P CB 0.338 31.961 31.700 -0.129 0.000 0.876 141 N N 0.055 118.719 118.700 -0.060 0.000 2.461 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 141 N C 1.268 176.741 175.510 -0.062 0.000 1.134 141 N CA 0.608 53.630 53.050 -0.047 0.000 0.878 141 N CB 0.398 38.865 38.487 -0.033 0.000 0.972 141 N HN 0.373 nan 8.380 nan 0.000 0.456 142 K N -0.215 120.128 120.400 -0.095 0.000 2.485 142 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 142 K C 0.033 176.563 176.600 -0.117 0.000 1.344 142 K CA -0.400 55.817 56.287 -0.117 0.000 0.948 142 K CB 0.319 32.703 32.500 -0.193 0.000 1.454 142 K HN -0.043 nan 8.250 nan 0.000 0.502 143 N N 2.699 121.318 118.700 -0.135 0.000 2.329 143 N HA -0.045 4.695 4.740 -0.000 0.000 0.237 143 N C 0.479 175.932 175.510 -0.095 0.000 1.258 143 N CA 0.347 53.317 53.050 -0.132 0.000 0.866 143 N CB 0.286 38.691 38.487 -0.137 0.000 1.102 143 N HN 0.188 nan 8.380 nan 0.000 0.440 144 N N 0.552 119.190 118.700 -0.104 0.000 2.309 144 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 144 N C 0.157 175.627 175.510 -0.067 0.000 1.018 144 N CA 0.789 53.791 53.050 -0.081 0.000 0.876 144 N CB 0.342 38.771 38.487 -0.096 0.000 0.972 144 N HN 0.383 nan 8.380 nan 0.000 0.434 145 L N 0.533 121.697 121.223 -0.097 0.000 2.333 145 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 145 L C -0.200 176.695 176.870 0.042 0.000 1.010 145 L CA -0.935 53.877 54.840 -0.047 0.000 0.818 145 L CB 2.047 43.925 42.059 -0.302 0.000 1.306 145 L HN -0.078 nan 8.230 nan 0.000 0.430 146 M N 2.130 121.818 119.600 0.146 0.000 2.238 146 M HA 0.297 4.777 4.480 -0.000 0.000 0.347 146 M C -0.411 175.852 176.300 -0.061 0.000 1.173 146 M CA 0.246 55.533 55.300 -0.022 0.000 1.147 146 M CB 0.706 33.246 32.600 -0.101 0.000 1.547 146 M HN 0.558 nan 8.290 nan 0.000 0.455 147 S N 3.415 118.950 115.700 -0.275 0.000 2.546 147 S HA 0.488 4.957 4.470 -0.000 0.000 0.272 147 S C -0.509 173.860 174.600 -0.384 0.000 1.140 147 S CA -0.811 57.258 58.200 -0.218 0.000 0.920 147 S CB 0.635 63.842 63.200 0.012 0.000 1.083 147 S HN 0.693 nan 8.310 nan 0.000 0.476 148 Y N 2.339 122.567 120.300 -0.120 0.000 2.441 148 Y HA 0.576 5.126 4.550 -0.000 0.000 0.288 148 Y C 1.592 177.548 175.900 0.092 0.000 1.118 148 Y CA 0.698 58.745 58.100 -0.089 0.000 1.215 148 Y CB 0.258 38.550 38.460 -0.280 0.000 1.118 148 Y HN 1.050 nan 8.280 nan 0.000 0.547 149 G N -1.262 107.752 108.800 0.357 0.000 2.600 149 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 149 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 149 G C -2.226 172.907 174.900 0.388 0.000 1.408 149 G CA -0.730 44.611 45.100 0.401 0.000 0.782 149 G HN 0.043 nan 8.290 nan 0.000 0.482 150 Y N -1.526 118.889 120.300 0.192 0.000 2.479 150 Y HA 0.762 5.312 4.550 -0.000 0.000 0.338 150 Y C -1.767 174.283 175.900 0.250 0.000 1.055 150 Y CA -2.214 55.958 58.100 0.119 0.000 1.023 150 Y CB 1.278 39.940 38.460 0.337 0.000 1.287 150 Y HN 0.416 nan 8.280 nan 0.000 0.447 151 F N 5.034 125.248 119.950 0.441 0.000 2.427 151 F HA 0.765 5.292 4.527 0.000 0.000 0.346 151 F C -0.572 175.567 175.800 0.566 0.000 1.120 151 F CA -1.822 56.370 58.000 0.319 0.000 1.033 151 F CB 1.125 40.200 39.000 0.124 0.000 1.126 151 F HN 0.589 nan 8.300 nan 0.000 0.462 152 F N 0.412 120.670 119.950 0.513 0.000 2.645 152 F HA 0.562 5.089 4.527 -0.000 0.000 0.310 152 F C -1.098 174.847 175.800 0.242 0.000 1.102 152 F CA -1.296 56.957 58.000 0.421 0.000 0.952 152 F CB 1.481 40.786 39.000 0.508 0.000 1.326 152 F HN 0.346 nan 8.300 nan 0.000 0.456 153 N N 1.661 120.402 118.700 0.068 0.000 2.411 153 N HA 0.180 4.920 4.740 -0.000 0.000 0.259 153 N C 0.449 175.767 175.510 -0.319 0.000 1.103 153 N CA 0.229 52.936 53.050 -0.571 0.000 0.954 153 N CB 1.547 39.577 38.487 -0.762 0.000 1.085 153 N HN 0.747 nan 8.380 nan 0.000 0.485 154 S N 1.810 117.291 115.700 -0.365 0.000 2.383 154 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 154 S C 1.934 176.515 174.600 -0.031 0.000 1.030 154 S CA 1.613 59.805 58.200 -0.014 0.000 1.002 154 S CB -0.204 63.088 63.200 0.153 0.000 0.829 154 S HN 0.832 nan 8.310 nan 0.000 0.467 155 S N 2.831 118.368 115.700 -0.272 0.000 2.368 155 S HA -0.101 4.368 4.470 -0.000 0.000 0.224 155 S C 2.012 176.481 174.600 -0.219 0.000 1.029 155 S CA 1.244 59.313 58.200 -0.217 0.000 0.988 155 S CB -0.956 62.063 63.200 -0.302 0.000 0.838 155 S HN 0.720 nan 8.310 nan 0.000 0.462 156 I N -2.595 117.754 120.570 -0.368 0.000 2.394 156 I HA 0.129 4.299 4.170 -0.000 0.000 0.251 156 I C 1.408 177.265 176.117 -0.433 0.000 1.136 156 I CA 1.235 62.259 61.300 -0.459 0.000 1.425 156 I CB -0.538 37.059 38.000 -0.672 0.000 1.079 156 I HN 0.120 nan 8.210 nan 0.000 0.425 157 F N 1.415 121.337 119.950 -0.046 0.000 2.664 157 F HA 0.514 5.041 4.527 0.000 0.000 0.303 157 F C 2.381 178.196 175.800 0.025 0.000 1.092 157 F CA 0.035 58.015 58.000 -0.034 0.000 1.305 157 F CB -0.320 38.612 39.000 -0.113 0.000 1.054 157 F HN 0.028 nan 8.300 nan 0.000 0.565 158 A N 0.482 123.387 122.820 0.141 0.000 1.930 158 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 158 A C 1.980 179.611 177.584 0.078 0.000 1.175 158 A CA 1.051 53.150 52.037 0.103 0.000 0.627 158 A CB -1.207 17.824 19.000 0.050 0.000 0.815 158 A HN 0.306 nan 8.150 nan 0.000 0.443 159 G N -0.287 108.544 108.800 0.053 0.000 2.614 159 G HA2 0.328 4.288 3.960 -0.000 0.000 0.239 159 G HA3 0.328 4.288 3.960 -0.000 0.000 0.239 159 G C 0.091 175.018 174.900 0.044 0.000 1.240 159 G CA -0.467 44.655 45.100 0.037 0.000 0.842 159 G HN 0.290 nan 8.290 nan 0.000 0.584 160 K N 0.650 121.067 120.400 0.029 0.000 2.401 160 K HA 0.330 4.650 4.320 -0.000 0.000 0.278 160 K C 0.796 177.403 176.600 0.012 0.000 1.018 160 K CA -0.126 56.174 56.287 0.021 0.000 0.981 160 K CB 0.734 33.242 32.500 0.014 0.000 0.933 160 K HN 0.553 nan 8.250 nan 0.000 0.477 161 A N 3.000 125.820 122.820 0.000 0.000 2.448 161 A HA 0.091 4.411 4.320 -0.000 0.000 0.239 161 A C 0.224 177.799 177.584 -0.015 0.000 1.080 161 A CA 0.109 52.137 52.037 -0.016 0.000 0.779 161 A CB -0.260 18.715 19.000 -0.041 0.000 1.026 161 A HN 0.796 nan 8.150 nan 0.000 0.499 162 T N 0.157 114.700 114.554 -0.018 0.000 2.930 162 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 162 T C 0.355 175.044 174.700 -0.019 0.000 1.045 162 T CA -0.053 62.039 62.100 -0.013 0.000 1.134 162 T CB -0.171 68.692 68.868 -0.009 0.000 0.961 162 T HN 0.869 nan 8.240 nan 0.000 0.545 163 I N 0.123 120.685 120.570 -0.013 0.000 2.533 163 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 163 I C 0.067 176.175 176.117 -0.015 0.000 1.109 163 I CA -0.777 60.514 61.300 -0.015 0.000 1.412 163 I CB 0.031 38.025 38.000 -0.010 0.000 1.396 163 I HN 0.384 nan 8.210 nan 0.000 0.543 164 N N 4.906 123.594 118.700 -0.020 0.000 2.508 164 N HA 0.183 4.923 4.740 -0.000 0.000 0.264 164 N C -0.476 175.028 175.510 -0.011 0.000 1.216 164 N CA -0.357 52.682 53.050 -0.019 0.000 0.943 164 N CB 0.648 39.119 38.487 -0.026 0.000 1.113 164 N HN 0.656 nan 8.380 nan 0.000 0.447 165 R N 1.195 121.690 120.500 -0.007 0.000 2.347 165 R HA 0.262 4.602 4.340 -0.000 0.000 0.304 165 R C -0.019 176.280 176.300 -0.001 0.000 1.072 165 R CA -0.437 55.662 56.100 -0.001 0.000 0.980 165 R CB 0.337 30.638 30.300 0.002 0.000 0.986 165 R HN 0.573 nan 8.270 nan 0.000 0.448 166 K N 2.105 122.506 120.400 0.002 0.000 3.495 166 K HA -0.322 3.998 4.320 -0.000 0.000 0.315 166 K C 0.275 176.873 176.600 -0.003 0.000 1.301 166 K CA 1.068 57.356 56.287 0.003 0.000 0.985 166 K CB -1.523 30.980 32.500 0.006 0.000 1.244 166 K HN 1.076 nan 8.250 nan 0.000 0.433 167 A N 0.020 122.835 122.820 -0.008 0.000 2.783 167 A HA -0.300 4.020 4.320 -0.000 0.000 0.292 167 A C 0.333 177.907 177.584 -0.016 0.000 1.495 167 A CA 2.030 54.058 52.037 -0.015 0.000 0.787 167 A CB -1.420 17.572 19.000 -0.014 0.000 1.017 167 A HN 0.548 nan 8.150 nan 0.000 0.516 168 E N -0.565 119.627 120.200 -0.014 0.000 2.849 168 E HA 0.462 4.812 4.350 -0.000 0.000 0.257 168 E C 0.249 176.839 176.600 -0.018 0.000 1.306 168 E CA -0.255 56.138 56.400 -0.012 0.000 1.058 168 E CB 0.388 30.085 29.700 -0.006 0.000 1.249 168 E HN 0.333 nan 8.360 nan 0.000 0.638 169 T N 1.266 115.812 114.554 -0.014 0.000 2.729 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 169 T C -0.567 174.129 174.700 -0.006 0.000 0.928 169 T CA -0.300 61.792 62.100 -0.015 0.000 1.045 169 T CB 0.527 69.388 68.868 -0.010 0.000 0.902 169 T HN 0.208 nan 8.240 nan 0.000 0.500 170 S N 2.329 118.025 115.700 -0.008 0.000 2.593 170 S HA 0.588 5.057 4.470 -0.000 0.000 0.297 170 S C 0.464 175.076 174.600 0.021 0.000 1.112 170 S CA -1.052 57.151 58.200 0.005 0.000 1.043 170 S CB 1.401 64.598 63.200 -0.005 0.000 1.054 170 S HN 0.823 nan 8.310 nan 0.000 0.516 171 S N 1.266 116.992 115.700 0.042 0.000 2.603 171 S HA 0.495 4.965 4.470 -0.000 0.000 0.268 171 S C 1.300 175.948 174.600 0.080 0.000 1.317 171 S CA -0.315 57.925 58.200 0.066 0.000 1.012 171 S CB 0.735 63.989 63.200 0.090 0.000 0.926 171 S HN 0.849 nan 8.310 nan 0.000 0.539 172 A N 0.549 123.422 122.820 0.087 0.000 1.972 172 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 172 A C 2.008 179.678 177.584 0.144 0.000 1.169 172 A CA 2.025 54.109 52.037 0.078 0.000 0.635 172 A CB -1.446 17.567 19.000 0.022 0.000 0.810 172 A HN 1.117 nan 8.150 nan 0.000 0.446 173 H N 0.167 119.310 119.070 0.122 0.000 2.299 173 H HA -0.096 4.460 4.556 -0.000 0.000 0.302 173 H C 1.474 176.924 175.328 0.204 0.000 1.078 173 H CA 2.065 58.259 56.048 0.243 0.000 1.323 173 H CB -0.204 29.655 29.762 0.162 0.000 1.381 173 H HN 0.400 nan 8.280 nan 0.000 0.498 174 D N -0.091 120.316 120.400 0.013 0.000 2.117 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 174 D C 2.470 178.739 176.300 -0.051 0.000 0.987 174 D CA 1.852 55.814 54.000 -0.063 0.000 0.829 174 D CB -0.385 40.429 40.800 0.022 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.952 118.950 119.914 -0.021 0.000 2.379 175 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 175 V C 2.267 178.299 176.094 -0.102 0.000 1.044 175 V CA 1.523 63.790 62.300 -0.054 0.000 1.036 175 V CB -1.106 30.682 31.823 -0.058 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.318 123.093 122.820 -0.076 0.000 1.883 176 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 176 A C 2.383 179.932 177.584 -0.059 0.000 1.186 176 A CA 2.255 54.165 52.037 -0.212 0.000 0.624 176 A CB -0.705 18.390 19.000 0.159 0.000 0.822 176 A HN 0.542 nan 8.150 nan 0.000 0.444 177 K N -0.934 119.571 120.400 0.174 0.000 2.063 177 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 177 K C 2.382 179.053 176.600 0.118 0.000 1.048 177 K CA 1.606 57.998 56.287 0.176 0.000 0.928 177 K CB -0.202 32.227 32.500 -0.117 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.626 121.137 120.500 0.018 0.000 2.075 178 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 178 R C 2.309 178.619 176.300 0.017 0.000 1.126 178 R CA 1.036 57.144 56.100 0.014 0.000 0.963 178 R CB -0.103 30.186 30.300 -0.018 0.000 0.858 178 R HN 0.128 nan 8.270 nan 0.000 0.435 179 I N -0.162 120.372 120.570 -0.059 0.000 2.193 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 1.584 177.739 176.117 0.063 0.000 1.084 179 I CA 1.017 62.267 61.300 -0.082 0.000 1.365 179 I CB -0.217 37.631 38.000 -0.253 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.818 120.895 119.950 0.212 0.000 2.333 180 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 180 F C 2.666 178.561 175.800 0.158 0.000 1.083 180 F CA 0.877 59.026 58.000 0.249 0.000 1.395 180 F CB -1.208 38.023 39.000 0.385 0.000 1.056 180 F HN -0.005 nan 8.300 nan 0.000 0.529 181 S N -0.595 115.291 115.700 0.310 0.000 2.377 181 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 181 S C 2.008 176.673 174.600 0.109 0.000 1.030 181 S CA 0.959 59.300 58.200 0.235 0.000 0.970 181 S CB -0.070 63.250 63.200 0.200 0.000 0.830 181 S HN 0.169 nan 8.310 nan 0.000 0.473 182 K N 1.655 122.103 120.400 0.081 0.000 2.076 182 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 182 K C 1.937 178.536 176.600 -0.001 0.000 1.051 182 K CA 1.148 57.457 56.287 0.036 0.000 0.949 182 K CB -0.427 32.092 32.500 0.032 0.000 0.726 182 K HN 0.307 nan 8.250 nan 0.000 0.443 183 V N -1.234 118.689 119.914 0.015 0.000 2.970 183 V HA -0.036 4.084 4.120 -0.000 0.000 0.260 183 V C 0.138 176.156 176.094 -0.126 0.000 1.100 183 V CA 0.805 63.076 62.300 -0.049 0.000 1.122 183 V CB -0.881 30.910 31.823 -0.055 0.000 0.721 183 V HN 0.491 nan 8.190 nan 0.000 0.483 184 Q N -0.776 118.875 119.800 -0.249 0.000 2.463 184 Q HA -0.207 4.133 4.340 -0.000 0.000 0.299 184 Q C -0.620 174.939 176.000 -0.735 0.000 1.353 184 Q CA 0.874 56.195 55.803 -0.804 0.000 0.828 184 Q CB -1.596 26.837 28.738 -0.508 0.000 1.157 184 Q HN 0.777 nan 8.270 nan 0.000 0.436 185 F N -0.509 119.142 119.950 -0.498 0.000 2.626 185 F HA 0.541 5.068 4.527 -0.000 0.000 0.311 185 F C -0.811 174.938 175.800 -0.085 0.000 1.088 185 F CA -0.687 57.197 58.000 -0.194 0.000 0.949 185 F CB 1.858 40.797 39.000 -0.101 0.000 1.322 185 F HN -0.135 nan 8.300 nan 0.000 0.461 186 Q N 3.722 123.308 119.800 -0.357 0.000 2.359 186 Q HA 0.423 4.763 4.340 -0.000 0.000 0.274 186 Q C -2.777 172.977 176.000 -0.411 0.000 1.074 186 Q CA -2.016 53.578 55.803 -0.348 0.000 0.810 186 Q CB 2.698 31.398 28.738 -0.064 0.000 1.342 186 Q HN 0.244 nan 8.270 nan 0.000 0.427 187 P HA 0.257 nan 4.420 nan 0.000 0.286 187 P C -0.793 176.261 177.300 -0.410 0.000 1.261 187 P CA -0.272 62.399 63.100 -0.716 0.000 0.821 187 P CB 0.972 31.799 31.700 -1.455 0.000 1.013 188 T N -1.603 112.750 114.554 -0.335 0.000 2.841 188 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 188 T C -0.295 174.318 174.700 -0.145 0.000 0.991 188 T CA -0.578 61.427 62.100 -0.159 0.000 0.966 188 T CB 0.333 69.148 68.868 -0.089 0.000 0.962 188 T HN 0.180 nan 8.240 nan 0.000 0.438 189 T N 2.971 117.479 114.554 -0.076 0.000 2.806 189 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 189 T C -0.068 174.596 174.700 -0.060 0.000 0.966 189 T CA -0.454 61.612 62.100 -0.057 0.000 1.060 189 T CB 1.331 70.209 68.868 0.017 0.000 0.927 189 T HN 0.865 nan 8.240 nan 0.000 0.485 190 T N 2.933 117.465 114.554 -0.037 0.000 2.952 190 T HA 0.597 4.947 4.350 -0.000 0.000 0.305 190 T C -0.894 173.816 174.700 0.015 0.000 1.064 190 T CA -0.674 61.436 62.100 0.017 0.000 1.008 190 T CB 0.535 69.456 68.868 0.088 0.000 1.078 190 T HN 0.471 nan 8.240 nan 0.000 0.459 191 I N 4.586 125.155 120.570 -0.002 0.000 2.315 191 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 191 I C 0.110 176.261 176.117 0.058 0.000 1.006 191 I CA -0.422 60.848 61.300 -0.050 0.000 1.265 191 I CB 1.167 39.109 38.000 -0.096 0.000 1.387 191 I HN 0.421 nan 8.210 nan 0.000 0.475 192 Q N 4.199 124.052 119.800 0.089 0.000 2.377 192 Q HA 0.226 4.566 4.340 -0.000 0.000 0.279 192 Q C -1.099 175.010 176.000 0.182 0.000 1.049 192 Q CA -1.007 54.916 55.803 0.200 0.000 0.825 192 Q CB 2.668 31.610 28.738 0.340 0.000 1.401 192 Q HN 0.638 nan 8.270 nan 0.000 0.404 193 H N 0.822 119.940 119.070 0.081 0.000 2.928 193 H HA 0.376 4.932 4.556 -0.000 0.000 0.338 193 H C -0.268 175.124 175.328 0.107 0.000 1.047 193 H CA 0.662 56.735 56.048 0.041 0.000 1.435 193 H CB 0.748 30.525 29.762 0.025 0.000 1.428 193 H HN 0.693 nan 8.280 nan 0.000 0.590 194 A N 6.650 129.151 122.820 -0.530 0.000 2.587 194 A HA 0.032 4.352 4.320 -0.000 0.000 0.235 194 A C -1.102 176.225 177.584 -0.428 0.000 1.044 194 A CA -0.362 51.468 52.037 -0.346 0.000 0.754 194 A CB -0.243 18.590 19.000 -0.278 0.000 0.968 194 A HN 0.896 nan 8.150 nan 0.000 0.509 195 P HA -0.109 nan 4.420 nan 0.000 0.215 195 P C 0.668 177.906 177.300 -0.103 0.000 1.157 195 P CA 1.544 64.560 63.100 -0.140 0.000 0.868 195 P CB -0.485 31.136 31.700 -0.132 0.000 0.788 196 S N 0.082 115.733 115.700 -0.081 0.000 2.531 196 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 196 S C 1.107 175.716 174.600 0.016 0.000 1.305 196 S CA -0.483 57.702 58.200 -0.025 0.000 1.058 196 S CB 0.880 64.075 63.200 -0.008 0.000 0.899 196 S HN 0.105 nan 8.310 nan 0.000 0.493 197 E N 1.725 121.963 120.200 0.063 0.000 2.204 197 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 197 E C 2.040 178.709 176.600 0.115 0.000 0.989 197 E CA 1.502 57.975 56.400 0.122 0.000 0.824 197 E CB -0.325 29.424 29.700 0.082 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.493 114.107 114.554 0.078 0.000 2.777 198 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 198 T C 1.081 175.848 174.700 0.110 0.000 1.040 198 T CA 0.794 62.940 62.100 0.076 0.000 1.141 198 T CB -0.205 68.694 68.868 0.051 0.000 0.868 198 T HN -0.115 nan 8.240 nan 0.000 0.444 199 D N 3.765 124.229 120.400 0.107 0.000 2.346 199 D HA 0.180 4.820 4.640 -0.000 0.000 0.260 199 D C -1.687 174.721 176.300 0.181 0.000 1.252 199 D CA -2.356 51.722 54.000 0.132 0.000 0.895 199 D CB 1.561 42.391 40.800 0.050 0.000 1.097 199 D HN 0.176 nan 8.370 nan 0.000 0.489 200 P HA 0.092 nan 4.420 nan 0.000 0.261 200 P C 0.090 177.488 177.300 0.162 0.000 1.268 200 P CA -0.098 63.149 63.100 0.245 0.000 0.833 200 P CB 0.381 32.206 31.700 0.209 0.000 1.231 201 R N 0.763 121.254 120.500 -0.016 0.000 2.734 201 R HA 0.173 4.513 4.340 -0.000 0.000 0.266 201 R C 0.370 176.597 176.300 -0.121 0.000 1.044 201 R CA -0.008 55.958 56.100 -0.224 0.000 1.128 201 R CB -0.085 29.936 30.300 -0.464 0.000 1.010 201 R HN -0.005 nan 8.270 nan 0.000 0.461 202 N N 2.140 120.712 118.700 -0.214 0.000 2.424 202 N HA 0.310 5.050 4.740 -0.000 0.000 0.271 202 N C -1.405 173.816 175.510 -0.482 0.000 0.985 202 N CA -0.312 52.615 53.050 -0.204 0.000 0.921 202 N CB 0.727 39.130 38.487 -0.140 0.000 1.149 202 N HN 0.367 nan 8.380 nan 0.000 0.492 203 L N 1.783 122.694 121.223 -0.520 0.000 2.323 203 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 203 L C -0.572 175.789 176.870 -0.849 0.000 1.012 203 L CA -1.179 53.116 54.840 -0.909 0.000 0.820 203 L CB 2.067 43.476 42.059 -1.083 0.000 1.334 203 L HN 0.326 nan 8.230 nan 0.000 0.427 204 L N 1.396 122.180 121.223 -0.731 0.000 2.296 204 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 204 L C -1.562 174.938 176.870 -0.616 0.000 1.023 204 L CA -0.012 54.501 54.840 -0.545 0.000 0.812 204 L CB 0.932 42.748 42.059 -0.406 0.000 1.223 204 L HN 0.332 nan 8.230 nan 0.000 0.421 205 F N 5.205 125.081 119.950 -0.124 0.000 2.556 205 F HA 0.514 5.041 4.527 0.000 0.000 0.314 205 F C -0.231 175.420 175.800 -0.248 0.000 1.106 205 F CA -0.972 56.887 58.000 -0.236 0.000 0.911 205 F CB 1.499 40.153 39.000 -0.576 0.000 1.190 205 F HN 0.090 nan 8.300 nan 0.000 0.448 206 I N 2.548 123.124 120.570 0.009 0.000 2.395 206 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 206 I C -0.253 175.720 176.117 -0.240 0.000 1.023 206 I CA -0.360 60.878 61.300 -0.103 0.000 1.350 206 I CB 0.746 38.747 38.000 0.002 0.000 1.409 206 I HN 0.550 nan 8.210 nan 0.000 0.507 207 N N 5.592 124.088 118.700 -0.339 0.000 2.419 207 N HA 0.375 5.115 4.740 -0.000 0.000 0.277 207 N C -0.716 174.646 175.510 -0.247 0.000 1.006 207 N CA -0.240 52.724 53.050 -0.144 0.000 0.923 207 N CB 1.339 39.858 38.487 0.053 0.000 1.140 207 N HN 0.326 nan 8.380 nan 0.000 0.488 208 F N 0.643 120.792 119.950 0.332 0.000 2.835 208 F HA 0.448 4.975 4.527 -0.000 0.000 0.342 208 F C 0.556 176.397 175.800 0.067 0.000 1.202 208 F CA -0.525 57.651 58.000 0.292 0.000 1.240 208 F CB 0.505 39.737 39.000 0.386 0.000 1.005 208 F HN 0.302 nan 8.300 nan 0.000 0.507 209 A N 0.270 123.345 122.820 0.424 0.000 2.354 209 A HA 0.886 5.206 4.320 -0.000 0.000 0.321 209 A C -0.107 177.732 177.584 0.425 0.000 1.125 209 A CA -0.415 51.820 52.037 0.329 0.000 0.799 209 A CB 1.164 20.373 19.000 0.349 0.000 1.293 209 A HN 0.188 nan 8.150 nan 0.000 0.452 210 S N -0.311 115.566 115.700 0.296 0.000 2.667 210 S HA 0.498 4.968 4.470 -0.000 0.000 0.292 210 S C 0.783 175.487 174.600 0.174 0.000 1.126 210 S CA -0.377 57.980 58.200 0.262 0.000 0.881 210 S CB 1.455 64.831 63.200 0.294 0.000 1.132 210 S HN 0.945 nan 8.310 nan 0.000 0.492 211 R N 0.488 121.066 120.500 0.129 0.000 2.152 211 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 211 R C -0.448 175.919 176.300 0.111 0.000 1.117 211 R CA 0.956 57.112 56.100 0.094 0.000 0.981 211 R CB -0.629 29.706 30.300 0.059 0.000 0.870 211 R HN 0.458 nan 8.270 nan 0.000 0.451 212 N N -0.017 118.761 118.700 0.130 0.000 2.354 212 N HA 0.011 4.751 4.740 -0.000 0.000 0.287 212 N C -0.561 175.050 175.510 0.170 0.000 1.016 212 N CA -0.637 52.498 53.050 0.142 0.000 0.871 212 N CB 1.166 39.720 38.487 0.112 0.000 1.299 212 N HN 0.195 nan 8.380 nan 0.000 0.482 213 W N 3.107 124.422 121.300 0.025 0.000 2.379 213 W HA 0.032 4.692 4.660 -0.000 0.000 0.307 213 W C -0.703 175.822 176.519 0.010 0.000 1.200 213 W CA 0.997 58.348 57.345 0.009 0.000 1.297 213 W CB 0.279 29.732 29.460 -0.012 0.000 1.140 213 W HN 0.359 nan 8.180 nan 0.000 0.507 214 N N 2.209 121.000 118.700 0.152 0.000 2.801 214 N HA 0.147 4.887 4.740 -0.000 0.000 0.235 214 N C -0.532 175.002 175.510 0.039 0.000 1.069 214 N CA -0.056 53.024 53.050 0.050 0.000 0.946 214 N CB 0.368 38.933 38.487 0.131 0.000 1.212 214 N HN 0.008 nan 8.380 nan 0.000 0.509 215 R N 1.365 121.863 120.500 -0.004 0.000 2.537 215 R HA 0.002 4.342 4.340 -0.000 0.000 0.281 215 R C 0.061 176.386 176.300 0.042 0.000 0.988 215 R CA 0.617 56.735 56.100 0.031 0.000 1.077 215 R CB 0.569 30.884 30.300 0.026 0.000 0.932 215 R HN 0.262 nan 8.270 nan 0.000 0.409 216 K N 2.237 122.673 120.400 0.061 0.000 2.203 216 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 216 K C -0.224 176.418 176.600 0.069 0.000 0.944 216 K CA -0.829 55.494 56.287 0.061 0.000 0.829 216 K CB 1.973 34.511 32.500 0.063 0.000 1.125 216 K HN 0.328 nan 8.250 nan 0.000 0.430 217 R N 2.777 123.316 120.500 0.065 0.000 2.254 217 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 217 R C -0.815 175.529 176.300 0.072 0.000 1.031 217 R CA -0.322 55.823 56.100 0.074 0.000 0.905 217 R CB 0.332 30.673 30.300 0.068 0.000 1.050 217 R HN 0.543 nan 8.270 nan 0.000 0.456 218 I N 1.996 122.613 120.570 0.079 0.000 2.498 218 I HA 0.251 4.420 4.170 -0.000 0.000 0.301 218 I C 0.296 176.451 176.117 0.064 0.000 0.984 218 I CA -0.614 60.728 61.300 0.069 0.000 1.204 218 I CB 2.130 40.171 38.000 0.068 0.000 1.362 218 I HN 0.454 nan 8.210 nan 0.000 0.471 219 T N 3.677 118.271 114.554 0.066 0.000 2.809 219 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 219 T C -0.568 174.187 174.700 0.091 0.000 1.015 219 T CA -0.234 61.915 62.100 0.081 0.000 0.954 219 T CB 0.618 69.553 68.868 0.113 0.000 0.950 219 T HN 0.789 nan 8.240 nan 0.000 0.450 220 T N 3.511 118.105 114.554 0.067 0.000 2.864 220 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 220 T C -1.203 173.546 174.700 0.082 0.000 1.082 220 T CA -0.860 61.269 62.100 0.048 0.000 1.009 220 T CB 1.556 70.414 68.868 -0.016 0.000 1.234 220 T HN 0.621 nan 8.240 nan 0.000 0.526 221 R N 1.557 122.080 120.500 0.039 0.000 2.599 221 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 221 R C -1.812 174.446 176.300 -0.069 0.000 0.963 221 R CA -0.575 55.559 56.100 0.056 0.000 0.883 221 R CB 1.558 31.892 30.300 0.058 0.000 1.171 221 R HN 0.450 nan 8.270 nan 0.000 0.450 222 V N 4.363 124.221 119.914 -0.095 0.000 2.378 222 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 222 V C -0.058 176.061 176.094 0.042 0.000 1.016 222 V CA -0.700 61.468 62.300 -0.221 0.000 0.840 222 V CB 1.427 32.842 31.823 -0.681 0.000 0.994 222 V HN 0.779 nan 8.190 nan 0.000 0.431 223 D N 2.547 122.966 120.400 0.031 0.000 2.312 223 D HA 0.164 4.804 4.640 -0.000 0.000 0.248 223 D C 0.986 177.386 176.300 0.166 0.000 1.086 223 D CA -0.475 53.583 54.000 0.097 0.000 0.948 223 D CB 2.060 42.886 40.800 0.043 0.000 1.162 223 D HN 0.445 nan 8.370 nan 0.000 0.446 224 I N 2.531 123.207 120.570 0.176 0.000 2.454 224 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 224 I C 2.280 178.466 176.117 0.115 0.000 1.156 224 I CA 1.462 62.877 61.300 0.191 0.000 1.433 224 I CB -0.206 37.862 38.000 0.114 0.000 1.082 224 I HN 0.458 nan 8.210 nan 0.000 0.432 225 K N -0.188 120.258 120.400 0.077 0.000 2.362 225 K HA -0.152 4.168 4.320 -0.000 0.000 0.200 225 K C 1.630 178.264 176.600 0.057 0.000 1.046 225 K CA 1.323 57.643 56.287 0.054 0.000 0.952 225 K CB -0.445 32.078 32.500 0.037 0.000 0.753 225 K HN 0.430 nan 8.250 nan 0.000 0.466 226 Q N 0.889 120.731 119.800 0.070 0.000 2.415 226 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 226 Q C -0.606 175.448 176.000 0.091 0.000 0.946 226 Q CA 0.106 55.958 55.803 0.082 0.000 0.951 226 Q CB 0.257 29.050 28.738 0.091 0.000 1.026 226 Q HN 0.309 nan 8.270 nan 0.000 0.510 227 S N 0.001 115.747 115.700 0.077 0.000 3.697 227 S HA -0.110 4.360 4.470 -0.000 0.000 0.388 227 S C -0.045 174.596 174.600 0.068 0.000 0.941 227 S CA 0.034 58.274 58.200 0.067 0.000 1.247 227 S CB -1.552 61.675 63.200 0.046 0.000 0.904 227 S HN 0.268 nan 8.310 nan 0.000 0.518 228 V N 1.684 121.633 119.914 0.058 0.000 2.521 228 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 228 V C 0.997 177.102 176.094 0.018 0.000 1.034 228 V CA 0.029 62.320 62.300 -0.014 0.000 1.045 228 V CB 1.152 32.789 31.823 -0.311 0.000 0.974 228 V HN 0.560 nan 8.190 nan 0.000 0.480 229 T N 7.116 121.683 114.554 0.022 0.000 2.853 229 T HA 0.396 4.746 4.350 -0.000 0.000 0.317 229 T C -0.184 174.530 174.700 0.023 0.000 1.059 229 T CA -0.149 61.977 62.100 0.043 0.000 0.954 229 T CB 0.364 69.271 68.868 0.065 0.000 0.994 229 T HN 0.670 nan 8.240 nan 0.000 0.479 230 M N 5.754 125.370 119.600 0.027 0.000 2.108 230 M HA 0.331 4.811 4.480 -0.000 0.000 0.354 230 M C -0.855 175.462 176.300 0.029 0.000 1.229 230 M CA -0.253 55.054 55.300 0.012 0.000 1.081 230 M CB 0.302 32.941 32.600 0.065 0.000 1.606 230 M HN 0.629 nan 8.290 nan 0.000 0.467 231 D N 3.077 123.485 120.400 0.014 0.000 2.610 231 D HA 0.476 5.116 4.640 -0.000 0.000 0.271 231 D C -1.470 174.834 176.300 0.006 0.000 1.174 231 D CA -0.464 53.547 54.000 0.018 0.000 0.949 231 D CB 1.719 42.532 40.800 0.023 0.000 1.430 231 D HN 0.526 nan 8.370 nan 0.000 0.467 232 T N -2.705 111.853 114.554 0.007 0.000 2.807 232 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 232 T C -0.389 174.308 174.700 -0.004 0.000 0.993 232 T CA -0.786 61.318 62.100 0.006 0.000 0.970 232 T CB 2.334 71.212 68.868 0.016 0.000 0.950 232 T HN 0.538 nan 8.240 nan 0.000 0.441 233 E N 1.721 121.919 120.200 -0.003 0.000 2.244 233 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 233 E C -0.891 175.710 176.600 0.003 0.000 0.914 233 E CA -0.956 55.440 56.400 -0.006 0.000 0.794 233 E CB 1.707 31.411 29.700 0.007 0.000 1.210 233 E HN 0.851 nan 8.360 nan 0.000 0.414 234 T N 1.457 116.009 114.554 -0.003 0.000 2.791 234 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 234 T C 1.109 175.815 174.700 0.010 0.000 0.999 234 T CA -0.648 61.455 62.100 0.004 0.000 0.952 234 T CB 0.612 69.478 68.868 -0.003 0.000 0.938 234 T HN 0.459 nan 8.240 nan 0.000 0.444 235 I N 2.124 122.709 120.570 0.025 0.000 2.162 235 I HA 0.011 4.181 4.170 -0.000 0.000 0.238 235 I C 0.701 176.831 176.117 0.022 0.000 1.076 235 I CA 0.562 61.883 61.300 0.036 0.000 1.353 235 I CB -0.032 38.001 38.000 0.054 0.000 1.063 235 I HN 0.425 nan 8.210 nan 0.000 0.408 236 V N 1.322 121.248 119.914 0.019 0.000 2.617 236 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 236 V C -0.709 175.391 176.094 0.010 0.000 1.048 236 V CA -0.791 61.518 62.300 0.014 0.000 0.964 236 V CB 1.409 33.242 31.823 0.016 0.000 1.004 236 V HN 0.126 nan 8.190 nan 0.000 0.466 237 D N 4.543 124.948 120.400 0.009 0.000 2.313 237 D HA 0.466 5.105 4.640 -0.000 0.000 0.239 237 D C -0.091 176.218 176.300 0.014 0.000 1.142 237 D CA -0.116 53.890 54.000 0.010 0.000 0.847 237 D CB 0.974 41.780 40.800 0.010 0.000 1.082 237 D HN 0.456 nan 8.370 nan 0.000 0.480 238 R N 1.158 121.667 120.500 0.015 0.000 2.698 238 R HA 0.361 4.701 4.340 -0.000 0.000 0.275 238 R C -0.486 175.829 176.300 0.025 0.000 1.001 238 R CA -0.864 55.249 56.100 0.020 0.000 0.896 238 R CB 1.562 31.872 30.300 0.016 0.000 1.218 238 R HN 0.180 nan 8.270 nan 0.000 0.462 239 S N 0.934 116.661 115.700 0.044 0.000 2.560 239 S HA 0.100 4.570 4.470 -0.000 0.000 0.284 239 S C 1.038 175.661 174.600 0.038 0.000 1.327 239 S CA 0.012 58.257 58.200 0.075 0.000 1.055 239 S CB 1.159 64.432 63.200 0.122 0.000 0.868 239 S HN 0.741 nan 8.310 nan 0.000 0.506 240 A N 2.432 125.237 122.820 -0.025 0.000 2.308 240 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 240 A C -0.307 177.033 177.584 -0.406 0.000 1.216 240 A CA 0.011 51.900 52.037 -0.245 0.000 0.864 240 A CB -0.084 18.699 19.000 -0.362 0.000 0.902 240 A HN 0.770 nan 8.150 nan 0.000 0.499 241 Y N 1.212 121.523 120.300 0.020 0.000 2.593 241 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 241 Y C 1.083 177.013 175.900 0.050 0.000 0.986 241 Y CA -1.019 57.100 58.100 0.033 0.000 1.262 241 Y CB 0.420 38.895 38.460 0.025 0.000 1.098 241 Y HN 0.395 nan 8.280 nan 0.000 0.506 242 N N 1.511 120.294 118.700 0.138 0.000 2.573 242 N HA -0.137 4.603 4.740 -0.000 0.000 0.187 242 N C -0.556 175.053 175.510 0.165 0.000 1.107 242 N CA 0.543 53.665 53.050 0.121 0.000 0.918 242 N CB 0.004 38.539 38.487 0.081 0.000 0.966 242 N HN 0.447 nan 8.380 nan 0.000 0.448 243 F N 0.576 120.555 119.950 0.048 0.000 2.482 243 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 243 F C -0.822 174.997 175.800 0.032 0.000 1.115 243 F CA -1.187 56.824 58.000 0.019 0.000 0.955 243 F CB 1.772 40.749 39.000 -0.038 0.000 1.136 243 F HN 0.074 nan 8.300 nan 0.000 0.452 244 A N 5.229 127.903 122.820 -0.243 0.000 2.319 244 A HA 0.650 4.970 4.320 -0.000 0.000 0.310 244 A C -1.527 176.020 177.584 -0.062 0.000 1.152 244 A CA -0.621 51.379 52.037 -0.061 0.000 0.783 244 A CB 0.994 19.989 19.000 -0.008 0.000 1.184 244 A HN 0.519 nan 8.150 nan 0.000 0.474 245 V N 4.335 124.261 119.914 0.021 0.000 2.299 245 V HA 0.170 4.290 4.120 -0.000 0.000 0.255 245 V C -0.006 176.063 176.094 -0.042 0.000 1.100 245 V CA -0.226 62.070 62.300 -0.007 0.000 0.938 245 V CB 0.527 32.374 31.823 0.041 0.000 1.139 245 V HN 0.591 nan 8.190 nan 0.000 0.490 246 V N 5.769 125.683 119.914 0.000 0.000 2.432 246 V HA 0.435 4.555 4.120 -0.000 0.000 0.275 246 V C -0.214 175.903 176.094 0.038 0.000 1.043 246 V CA -0.287 62.077 62.300 0.108 0.000 0.925 246 V CB 1.104 33.128 31.823 0.335 0.000 0.985 246 V HN 0.570 nan 8.190 nan 0.000 0.466 247 F N 3.500 123.501 119.950 0.084 0.000 2.443 247 F HA 0.648 5.175 4.527 0.000 0.000 0.335 247 F C 0.060 176.104 175.800 0.407 0.000 1.104 247 F CA -0.552 57.581 58.000 0.221 0.000 1.013 247 F CB 2.064 41.191 39.000 0.211 0.000 1.136 247 F HN 0.180 nan 8.300 nan 0.000 0.470 248 V N 3.776 124.032 119.914 0.570 0.000 2.487 248 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 248 V C -0.086 176.244 176.094 0.392 0.000 1.028 248 V CA -1.402 61.168 62.300 0.451 0.000 0.860 248 V CB 1.656 33.637 31.823 0.262 0.000 0.991 248 V HN 0.608 nan 8.190 nan 0.000 0.427 249 K N 3.625 124.131 120.400 0.177 0.000 2.355 249 K HA 0.106 4.426 4.320 -0.000 0.000 0.270 249 K C 0.224 176.806 176.600 -0.029 0.000 1.003 249 K CA -0.112 56.068 56.287 -0.179 0.000 0.957 249 K CB 0.426 32.683 32.500 -0.405 0.000 0.939 249 K HN 0.807 nan 8.250 nan 0.000 0.482 250 N N 3.248 121.925 118.700 -0.039 0.000 2.455 250 N HA 0.029 4.769 4.740 -0.000 0.000 0.280 250 N C 0.359 175.854 175.510 -0.026 0.000 1.055 250 N CA -0.249 52.801 53.050 0.000 0.000 0.961 250 N CB 1.036 39.537 38.487 0.023 0.000 1.121 250 N HN 0.482 nan 8.380 nan 0.000 0.476 251 K N 2.774 123.169 120.400 -0.008 0.000 2.057 251 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 251 K C 1.612 178.204 176.600 -0.013 0.000 1.049 251 K CA 1.177 57.457 56.287 -0.012 0.000 0.931 251 K CB -0.466 32.034 32.500 0.000 0.000 0.714 251 K HN 0.684 nan 8.250 nan 0.000 0.440 252 A N 1.084 123.901 122.820 -0.005 0.000 1.930 252 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 252 A C 2.214 179.794 177.584 -0.008 0.000 1.175 252 A CA 2.395 54.430 52.037 -0.003 0.000 0.627 252 A CB -0.736 18.267 19.000 0.004 0.000 0.815 252 A HN 0.504 nan 8.150 nan 0.000 0.443 253 T N -4.561 109.987 114.554 -0.010 0.000 3.057 253 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 253 T C 0.639 175.318 174.700 -0.034 0.000 1.094 253 T CA 1.021 63.112 62.100 -0.014 0.000 1.088 253 T CB -0.144 68.723 68.868 -0.001 0.000 0.934 253 T HN 0.444 nan 8.240 nan 0.000 0.497 254 D N 0.790 121.158 120.400 -0.052 0.000 2.911 254 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 254 D C -0.544 175.677 176.300 -0.132 0.000 1.164 254 D CA 1.151 55.101 54.000 -0.083 0.000 0.782 254 D CB -1.238 39.527 40.800 -0.059 0.000 1.094 254 D HN 0.648 nan 8.370 nan 0.000 0.425 255 D N -2.356 117.963 120.400 -0.136 0.000 2.592 255 D HA 0.317 4.957 4.640 -0.000 0.000 0.263 255 D C -0.367 175.840 176.300 -0.154 0.000 1.132 255 D CA -0.615 53.297 54.000 -0.146 0.000 0.996 255 D CB 0.529 41.311 40.800 -0.030 0.000 1.442 255 D HN -0.005 nan 8.370 nan 0.000 0.486 256 Y N 0.262 120.587 120.300 0.041 0.000 2.596 256 Y HA 0.086 4.636 4.550 -0.000 0.000 0.316 256 Y C 2.073 178.076 175.900 0.171 0.000 1.156 256 Y CA 0.283 58.459 58.100 0.126 0.000 1.300 256 Y CB -0.433 38.074 38.460 0.077 0.000 1.130 256 Y HN 0.374 nan 8.280 nan 0.000 0.518 257 T N -3.472 111.202 114.554 0.200 0.000 2.737 257 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 257 T C 0.580 175.390 174.700 0.183 0.000 1.040 257 T CA 1.052 63.249 62.100 0.161 0.000 1.142 257 T CB -0.235 68.688 68.868 0.091 0.000 0.861 257 T HN 0.162 nan 8.240 nan 0.000 0.456 258 D N 3.562 124.077 120.400 0.190 0.000 2.414 258 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 258 D C -2.271 174.142 176.300 0.188 0.000 1.129 258 D CA -1.177 52.920 54.000 0.162 0.000 0.885 258 D CB 0.833 41.714 40.800 0.135 0.000 1.198 258 D HN 0.255 nan 8.370 nan 0.000 0.437 259 P HA 0.167 nan 4.420 nan 0.000 0.272 259 P C -2.333 174.865 177.300 -0.169 0.000 1.230 259 P CA -0.947 62.160 63.100 0.012 0.000 0.788 259 P CB -0.129 31.573 31.700 0.004 0.000 0.949 260 P HA 0.250 nan 4.420 nan 0.000 0.276 260 P C -0.884 176.221 177.300 -0.325 0.000 1.244 260 P CA -0.225 62.464 63.100 -0.685 0.000 0.801 260 P CB 0.997 31.929 31.700 -1.280 0.000 1.006 261 K N 1.684 121.932 120.400 -0.254 0.000 2.307 261 K HA 0.420 4.740 4.320 -0.000 0.000 0.263 261 K C -0.453 175.877 176.600 -0.450 0.000 0.973 261 K CA -0.811 55.298 56.287 -0.297 0.000 0.846 261 K CB 0.976 33.339 32.500 -0.228 0.000 1.100 261 K HN 0.357 nan 8.250 nan 0.000 0.438 262 M N 3.277 122.616 119.600 -0.435 0.000 2.146 262 M HA 0.255 4.735 4.480 -0.000 0.000 0.357 262 M C -1.068 174.826 176.300 -0.676 0.000 1.261 262 M CA -0.082 54.982 55.300 -0.393 0.000 1.106 262 M CB 0.320 32.888 32.600 -0.053 0.000 1.612 262 M HN 0.306 nan 8.290 nan 0.000 0.470 263 Y N 3.639 123.690 120.300 -0.414 0.000 2.341 263 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 263 Y C -0.367 175.169 175.900 -0.607 0.000 0.965 263 Y CA -0.759 57.132 58.100 -0.347 0.000 1.108 263 Y CB 1.270 39.615 38.460 -0.191 0.000 1.180 263 Y HN 0.607 nan 8.280 nan 0.000 0.458 264 I N 2.703 123.135 120.570 -0.231 0.000 2.441 264 I HA 0.779 4.949 4.170 -0.000 0.000 0.295 264 I C -0.659 175.448 176.117 -0.016 0.000 0.994 264 I CA -0.760 60.441 61.300 -0.166 0.000 1.144 264 I CB 1.078 39.146 38.000 0.113 0.000 1.314 264 I HN 0.761 nan 8.210 nan 0.000 0.445 265 A N 7.854 130.676 122.820 0.004 0.000 2.252 265 A HA 0.464 4.784 4.320 -0.000 0.000 0.309 265 A C -0.214 177.390 177.584 0.034 0.000 1.285 265 A CA -0.624 51.427 52.037 0.023 0.000 0.900 265 A CB 0.302 19.316 19.000 0.023 0.000 1.157 265 A HN 0.758 nan 8.150 nan 0.000 0.536 266 K N 1.523 121.944 120.400 0.034 0.000 2.149 266 K HA 0.058 4.378 4.320 -0.000 0.000 0.245 266 K C 0.710 177.331 176.600 0.035 0.000 1.024 266 K CA -0.046 56.263 56.287 0.037 0.000 0.899 266 K CB 0.483 33.016 32.500 0.054 0.000 1.038 266 K HN 0.810 nan 8.250 nan 0.000 0.496 267 N N 0.927 119.649 118.700 0.036 0.000 2.205 267 N HA -0.207 4.532 4.740 -0.000 0.000 0.186 267 N C 1.215 176.743 175.510 0.030 0.000 1.015 267 N CA 1.430 54.499 53.050 0.032 0.000 0.862 267 N CB -0.117 38.390 38.487 0.033 0.000 0.986 267 N HN 0.508 nan 8.380 nan 0.000 0.429 268 N N -0.386 118.333 118.700 0.032 0.000 2.331 268 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 268 N C 1.239 176.764 175.510 0.025 0.000 1.019 268 N CA 1.482 54.549 53.050 0.028 0.000 0.881 268 N CB -0.243 38.262 38.487 0.029 0.000 0.972 268 N HN 0.239 nan 8.380 nan 0.000 0.435 269 G N -1.316 107.500 108.800 0.026 0.000 2.260 269 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G C -0.992 173.921 174.900 0.021 0.000 1.002 269 G CA -0.089 45.025 45.100 0.022 0.000 0.677 269 G HN 0.343 nan 8.290 nan 0.000 0.486 270 D N 1.263 121.679 120.400 0.027 0.000 2.417 270 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 270 D C 0.455 176.775 176.300 0.033 0.000 1.166 270 D CA 0.303 54.320 54.000 0.028 0.000 0.881 270 D CB 2.019 42.840 40.800 0.036 0.000 1.164 270 D HN 0.122 nan 8.370 nan 0.000 0.467 271 V N 4.543 124.472 119.914 0.025 0.000 2.364 271 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 271 V C 0.580 176.711 176.094 0.061 0.000 1.036 271 V CA -0.555 61.763 62.300 0.029 0.000 0.880 271 V CB 0.431 32.251 31.823 -0.005 0.000 0.991 271 V HN 0.338 nan 8.190 nan 0.000 0.460 272 I N 0.702 121.334 120.570 0.103 0.000 2.957 272 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 272 I C -0.248 175.995 176.117 0.211 0.000 1.063 272 I CA -0.848 60.539 61.300 0.145 0.000 1.033 272 I CB 1.765 39.835 38.000 0.117 0.000 1.230 272 I HN 0.361 nan 8.210 nan 0.000 0.447 273 D N 1.528 122.048 120.400 0.199 0.000 2.382 273 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 273 D C 0.314 176.626 176.300 0.021 0.000 1.120 273 D CA 0.273 54.275 54.000 0.003 0.000 0.890 273 D CB 0.892 41.672 40.800 -0.032 0.000 1.201 273 D HN 0.715 nan 8.370 nan 0.000 0.433 274 Y N 2.621 122.829 120.300 -0.155 0.000 2.224 274 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 274 Y C 2.488 178.422 175.900 0.056 0.000 1.146 274 Y CA 2.178 60.270 58.100 -0.015 0.000 1.182 274 Y CB -0.094 38.404 38.460 0.063 0.000 0.983 274 Y HN 0.477 nan 8.280 nan 0.000 0.524 275 S N -1.559 114.172 115.700 0.051 0.000 2.382 275 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 275 S C 1.972 176.579 174.600 0.012 0.000 1.027 275 S CA 1.525 59.736 58.200 0.018 0.000 0.991 275 S CB -1.470 61.740 63.200 0.017 0.000 0.823 275 S HN 0.617 nan 8.310 nan 0.000 0.469 276 T N -2.201 112.375 114.554 0.036 0.000 3.035 276 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 276 T C 0.577 175.351 174.700 0.123 0.000 1.109 276 T CA 0.058 62.206 62.100 0.081 0.000 1.119 276 T CB -0.917 68.005 68.868 0.091 0.000 0.900 276 T HN 0.441 nan 8.240 nan 0.000 0.503 277 Y N 4.260 124.494 120.300 -0.109 0.000 2.620 277 Y HA 0.118 4.668 4.550 -0.000 0.000 0.330 277 Y C 1.312 177.122 175.900 -0.149 0.000 1.186 277 Y CA -0.588 57.379 58.100 -0.222 0.000 1.467 277 Y CB 0.308 38.563 38.460 -0.340 0.000 1.262 277 Y HN 0.405 nan 8.280 nan 0.000 0.550 278 H N 3.153 121.798 119.070 -0.709 0.000 2.885 278 H HA 0.366 4.922 4.556 -0.000 0.000 0.254 278 H C 0.513 175.459 175.328 -0.636 0.000 1.185 278 H CA 0.127 55.869 56.048 -0.510 0.000 1.029 278 H CB -0.380 29.221 29.762 -0.269 0.000 1.743 278 H HN 0.740 nan 8.280 nan 0.000 0.632 279 G N 1.135 109.077 108.800 -1.430 0.000 2.510 279 G HA2 0.123 4.083 3.960 -0.000 0.000 0.280 279 G HA3 0.123 4.083 3.960 -0.000 0.000 0.280 279 G C 0.479 175.262 174.900 -0.195 0.000 1.386 279 G CA 0.056 44.709 45.100 -0.745 0.000 1.047 279 G HN 0.301 nan 8.290 nan 0.000 0.527 280 D N -2.475 117.937 120.400 0.020 0.000 2.369 280 D HA 0.204 4.844 4.640 -0.000 0.000 0.211 280 D C 1.492 177.881 176.300 0.148 0.000 1.077 280 D CA 0.782 54.833 54.000 0.085 0.000 0.842 280 D CB 0.272 41.096 40.800 0.042 0.000 0.947 280 D HN 1.102 nan 8.370 nan 0.000 0.509 281 G N 0.828 109.780 108.800 0.253 0.000 2.234 281 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.235 281 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.235 281 G C 1.304 176.268 174.900 0.105 0.000 0.997 281 G CA 0.883 46.079 45.100 0.160 0.000 0.623 281 G HN 0.513 nan 8.290 nan 0.000 0.514 282 T N -0.275 114.340 114.554 0.101 0.000 2.833 282 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 282 T C 1.726 176.468 174.700 0.069 0.000 1.054 282 T CA 1.993 64.135 62.100 0.069 0.000 1.135 282 T CB -0.338 68.563 68.868 0.054 0.000 0.869 282 T HN 0.638 nan 8.240 nan 0.000 0.466 283 D N 0.443 120.902 120.400 0.099 0.000 2.339 283 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 283 D C 0.658 177.000 176.300 0.070 0.000 1.050 283 D CA -0.127 53.927 54.000 0.089 0.000 0.856 283 D CB 0.025 40.891 40.800 0.109 0.000 0.922 283 D HN 0.395 nan 8.370 nan 0.000 0.518 284 L N 0.596 121.844 121.223 0.043 0.000 2.352 284 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 284 L C -2.283 174.596 176.870 0.014 0.000 1.034 284 L CA -2.227 52.607 54.840 -0.010 0.000 0.806 284 L CB 1.501 43.491 42.059 -0.115 0.000 1.244 284 L HN -0.316 nan 8.230 nan 0.000 0.447 285 P HA 0.030 nan 4.420 nan 0.000 0.269 285 P C -0.564 176.746 177.300 0.016 0.000 1.215 285 P CA -0.232 62.882 63.100 0.024 0.000 0.780 285 P CB 0.407 32.127 31.700 0.034 0.000 0.898 286 D N -0.129 120.279 120.400 0.014 0.000 2.312 286 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 286 D C 0.413 176.713 176.300 0.001 0.000 0.964 286 D CA 0.604 54.610 54.000 0.009 0.000 0.877 286 D CB -0.375 40.432 40.800 0.011 0.000 0.924 286 D HN 0.188 nan 8.370 nan 0.000 0.515 287 V N -3.025 116.889 119.914 -0.001 0.000 2.789 287 V HA 0.510 4.629 4.120 -0.000 0.000 0.311 287 V C -0.756 175.331 176.094 -0.012 0.000 1.073 287 V CA -1.356 60.937 62.300 -0.012 0.000 0.921 287 V CB 2.235 34.051 31.823 -0.012 0.000 1.009 287 V HN 0.006 nan 8.190 nan 0.000 0.426 288 R N 2.750 123.227 120.500 -0.038 0.000 2.239 288 R HA 0.555 4.895 4.340 -0.000 0.000 0.332 288 R C -0.298 175.985 176.300 -0.028 0.000 0.988 288 R CA 0.031 56.102 56.100 -0.049 0.000 0.859 288 R CB 1.243 31.435 30.300 -0.180 0.000 1.148 288 R HN 1.045 nan 8.270 nan 0.000 0.482 289 T N 1.474 116.049 114.554 0.035 0.000 2.753 289 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 289 T C 0.087 174.891 174.700 0.174 0.000 0.981 289 T CA -0.737 61.403 62.100 0.066 0.000 0.956 289 T CB 1.600 70.467 68.868 -0.002 0.000 0.936 289 T HN 0.523 nan 8.240 nan 0.000 0.463 290 A N 3.693 126.617 122.820 0.173 0.000 2.281 290 A HA 0.901 5.221 4.320 -0.000 0.000 0.329 290 A C -0.059 177.641 177.584 0.194 0.000 1.122 290 A CA -1.106 51.060 52.037 0.215 0.000 0.850 290 A CB 1.071 20.124 19.000 0.088 0.000 1.207 290 A HN 1.055 nan 8.150 nan 0.000 0.495 291 K N -0.257 120.207 120.400 0.107 0.000 2.542 291 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 291 K C -1.547 174.998 176.600 -0.092 0.000 0.932 291 K CA -0.549 55.685 56.287 -0.089 0.000 0.820 291 K CB 1.572 33.938 32.500 -0.223 0.000 1.345 291 K HN 0.367 nan 8.250 nan 0.000 0.432 292 T N 3.276 117.720 114.554 -0.183 0.000 2.749 292 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 292 T C -0.349 174.055 174.700 -0.493 0.000 0.970 292 T CA -0.646 61.297 62.100 -0.262 0.000 0.980 292 T CB 0.329 69.072 68.868 -0.208 0.000 0.924 292 T HN 0.364 nan 8.240 nan 0.000 0.456 293 L N 3.576 124.502 121.223 -0.496 0.000 2.329 293 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 293 L C -0.960 175.471 176.870 -0.731 0.000 1.014 293 L CA -0.954 53.545 54.840 -0.569 0.000 0.814 293 L CB 1.232 43.069 42.059 -0.370 0.000 1.257 293 L HN 0.537 nan 8.230 nan 0.000 0.424 294 F N 1.862 121.637 119.950 -0.291 0.000 2.458 294 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 294 F C -0.419 175.262 175.800 -0.198 0.000 1.114 294 F CA -0.653 57.222 58.000 -0.208 0.000 0.987 294 F CB 1.170 39.983 39.000 -0.312 0.000 1.130 294 F HN 0.153 nan 8.300 nan 0.000 0.458 295 Y N 0.888 121.449 120.300 0.435 0.000 2.499 295 Y HA 0.434 4.984 4.550 -0.000 0.000 0.347 295 Y C -0.514 175.574 175.900 0.314 0.000 0.987 295 Y CA -1.328 56.954 58.100 0.303 0.000 1.044 295 Y CB 1.637 40.216 38.460 0.198 0.000 1.245 295 Y HN 0.426 nan 8.280 nan 0.000 0.461 296 D N 2.125 122.756 120.400 0.385 0.000 2.217 296 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 296 D C -0.296 176.093 176.300 0.148 0.000 1.054 296 D CA -0.626 53.494 54.000 0.200 0.000 0.838 296 D CB 1.193 42.078 40.800 0.141 0.000 1.162 296 D HN 0.361 nan 8.370 nan 0.000 0.472 297 R N 1.601 122.154 120.500 0.089 0.000 2.623 297 R HA 0.096 4.436 4.340 -0.000 0.000 0.271 297 R C 0.298 176.631 176.300 0.056 0.000 1.043 297 R CA -0.306 55.832 56.100 0.063 0.000 1.083 297 R CB 0.269 30.594 30.300 0.042 0.000 0.974 297 R HN 0.491 nan 8.270 nan 0.000 0.436 298 D N 1.003 121.438 120.400 0.059 0.000 2.369 298 D HA -0.051 4.589 4.640 -0.000 0.000 0.241 298 D C 0.181 176.519 176.300 0.064 0.000 1.271 298 D CA -0.357 53.688 54.000 0.075 0.000 0.942 298 D CB 0.508 41.376 40.800 0.113 0.000 1.129 298 D HN 0.322 nan 8.370 nan 0.000 0.476 299 D N -1.359 119.064 120.400 0.037 0.000 2.178 299 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 299 D C 1.737 177.982 176.300 -0.092 0.000 0.980 299 D CA 1.199 55.165 54.000 -0.057 0.000 0.842 299 D CB -0.336 40.385 40.800 -0.132 0.000 0.948 299 D HN 0.493 nan 8.370 nan 0.000 0.472 300 H N -0.554 118.514 119.070 -0.003 0.000 2.428 300 H HA 0.082 4.638 4.556 -0.000 0.000 0.296 300 H C 1.775 177.102 175.328 -0.002 0.000 1.062 300 H CA 1.290 57.336 56.048 -0.003 0.000 1.350 300 H CB 0.509 30.268 29.762 -0.006 0.000 1.403 300 H HN 0.333 nan 8.280 nan 0.000 0.533 301 G N 0.637 109.512 108.800 0.124 0.000 2.218 301 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 301 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 301 G C 0.036 174.971 174.900 0.059 0.000 0.994 301 G CA -0.070 45.072 45.100 0.069 0.000 0.637 301 G HN 0.287 nan 8.290 nan 0.000 0.505 302 N N 2.887 121.625 118.700 0.063 0.000 2.454 302 N HA 0.432 5.172 4.740 -0.000 0.000 0.254 302 N C -1.900 173.615 175.510 0.009 0.000 1.228 302 N CA -0.704 52.359 53.050 0.022 0.000 0.900 302 N CB 0.703 39.182 38.487 -0.014 0.000 1.089 302 N HN 0.279 nan 8.380 nan 0.000 0.449 303 P HA 0.123 nan 4.420 nan 0.000 0.270 303 P C -2.451 174.807 177.300 -0.069 0.000 1.223 303 P CA -0.828 62.268 63.100 -0.006 0.000 0.785 303 P CB -0.448 31.263 31.700 0.018 0.000 0.923 304 P HA 0.095 nan 4.420 nan 0.000 0.268 304 P C 0.176 177.329 177.300 -0.245 0.000 1.205 304 P CA 0.157 63.096 63.100 -0.269 0.000 0.771 304 P CB 0.479 31.816 31.700 -0.605 0.000 0.858 305 E N 1.837 121.913 120.200 -0.206 0.000 2.459 305 E HA -0.072 4.278 4.350 -0.000 0.000 0.264 305 E C 1.012 177.483 176.600 -0.214 0.000 1.055 305 E CA -0.484 55.814 56.400 -0.169 0.000 0.957 305 E CB 0.424 30.046 29.700 -0.130 0.000 0.952 305 E HN 0.377 nan 8.360 nan 0.000 0.448 306 L N 3.724 124.835 121.223 -0.187 0.000 2.017 306 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 306 L C 2.164 178.925 176.870 -0.182 0.000 1.073 306 L CA 2.645 57.347 54.840 -0.230 0.000 0.745 306 L CB -1.253 40.713 42.059 -0.155 0.000 0.894 306 L HN 0.744 nan 8.230 nan 0.000 0.432 307 S N -0.712 114.916 115.700 -0.120 0.000 2.383 307 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 307 S C 1.985 176.536 174.600 -0.081 0.000 1.030 307 S CA 1.816 59.965 58.200 -0.084 0.000 1.002 307 S CB -1.290 61.874 63.200 -0.061 0.000 0.829 307 S HN 0.700 nan 8.310 nan 0.000 0.467 308 T N 0.459 114.951 114.554 -0.104 0.000 2.821 308 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 308 T C 1.829 176.494 174.700 -0.058 0.000 1.046 308 T CA 1.033 63.083 62.100 -0.084 0.000 1.139 308 T CB -0.751 68.046 68.868 -0.119 0.000 0.871 308 T HN 0.443 nan 8.240 nan 0.000 0.454 309 I N 1.211 121.710 120.570 -0.118 0.000 2.252 309 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 309 I C 2.850 178.939 176.117 -0.047 0.000 1.102 309 I CA 1.322 62.581 61.300 -0.069 0.000 1.385 309 I CB -0.337 37.520 38.000 -0.238 0.000 1.064 309 I HN 0.247 nan 8.210 nan 0.000 0.414 310 K N 1.010 121.363 120.400 -0.078 0.000 2.059 310 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 310 K C 2.018 178.612 176.600 -0.010 0.000 1.050 310 K CA 1.973 58.233 56.287 -0.044 0.000 0.927 310 K CB -0.111 32.361 32.500 -0.047 0.000 0.714 310 K HN 0.126 nan 8.250 nan 0.000 0.447 311 V N 1.026 120.938 119.914 -0.003 0.000 2.332 311 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 311 V C 2.082 178.193 176.094 0.028 0.000 1.055 311 V CA 2.198 64.505 62.300 0.013 0.000 1.038 311 V CB -0.538 31.294 31.823 0.014 0.000 0.651 311 V HN 0.405 nan 8.190 nan 0.000 0.450 312 E N -0.872 119.352 120.200 0.040 0.000 2.482 312 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 312 E C 1.230 177.862 176.600 0.054 0.000 1.047 312 E CA 0.388 56.819 56.400 0.051 0.000 0.869 312 E CB 0.191 29.930 29.700 0.064 0.000 0.836 312 E HN 0.609 nan 8.360 nan 0.000 0.520 313 I N 0.041 120.636 120.570 0.042 0.000 3.376 313 I HA 0.207 4.377 4.170 -0.000 0.000 0.326 313 I C -0.830 175.308 176.117 0.035 0.000 1.538 313 I CA -0.027 61.301 61.300 0.046 0.000 0.989 313 I CB 0.394 38.410 38.000 0.027 0.000 1.413 313 I HN -0.126 nan 8.210 nan 0.000 0.547 314 S N 3.381 119.100 115.700 0.031 0.000 2.541 314 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 314 S C -2.429 172.184 174.600 0.021 0.000 1.196 314 S CA -0.946 57.268 58.200 0.023 0.000 1.062 314 S CB 1.303 64.514 63.200 0.018 0.000 1.009 314 S HN 0.234 nan 8.310 nan 0.000 0.502 315 P HA 0.195 nan 4.420 nan 0.000 0.275 315 P C -0.614 176.693 177.300 0.011 0.000 1.228 315 P CA -0.454 62.653 63.100 0.012 0.000 0.786 315 P CB 0.696 32.404 31.700 0.014 0.000 0.927 316 S N 0.449 116.153 115.700 0.006 0.000 2.646 316 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 316 S C 0.234 174.840 174.600 0.010 0.000 1.222 316 S CA -0.554 57.650 58.200 0.007 0.000 1.014 316 S CB -0.181 63.019 63.200 0.001 0.000 0.991 316 S HN 0.538 nan 8.310 nan 0.000 0.533 317 T N 0.328 114.891 114.554 0.014 0.000 2.825 317 T HA 0.285 4.635 4.350 -0.000 0.000 0.270 317 T C 0.052 174.764 174.700 0.020 0.000 0.919 317 T CA -0.489 61.623 62.100 0.020 0.000 1.159 317 T CB -1.409 67.473 68.868 0.024 0.000 0.889 317 T HN 0.480 nan 8.240 nan 0.000 0.565 318 I N 3.642 124.226 120.570 0.023 0.000 2.421 318 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 318 I C 0.093 176.232 176.117 0.037 0.000 1.089 318 I CA -0.227 61.089 61.300 0.027 0.000 1.354 318 I CB 0.449 38.467 38.000 0.030 0.000 1.413 318 I HN 0.358 nan 8.210 nan 0.000 0.513 319 V N 5.511 125.443 119.914 0.030 0.000 2.487 319 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 319 V C 0.021 176.124 176.094 0.015 0.000 1.028 319 V CA -0.582 61.734 62.300 0.026 0.000 0.860 319 V CB 2.266 34.096 31.823 0.013 0.000 0.991 319 V HN 0.763 nan 8.190 nan 0.000 0.427 320 T N 5.385 119.953 114.554 0.024 0.000 2.780 320 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 320 T C -0.038 174.620 174.700 -0.071 0.000 0.949 320 T CA -0.478 61.615 62.100 -0.013 0.000 1.074 320 T CB 0.582 69.440 68.868 -0.017 0.000 0.910 320 T HN 0.461 nan 8.240 nan 0.000 0.501 321 R N 2.735 123.201 120.500 -0.057 0.000 2.265 321 R HA 0.452 4.792 4.340 -0.000 0.000 0.328 321 R C -0.887 175.408 176.300 -0.008 0.000 0.969 321 R CA -0.591 55.477 56.100 -0.052 0.000 0.832 321 R CB 0.779 31.060 30.300 -0.032 0.000 1.139 321 R HN 0.565 nan 8.270 nan 0.000 0.457 322 L N 6.034 127.302 121.223 0.075 0.000 2.294 322 L HA 0.471 4.811 4.340 -0.000 0.000 0.283 322 L C -0.587 176.397 176.870 0.189 0.000 1.015 322 L CA -0.756 54.142 54.840 0.096 0.000 0.831 322 L CB 1.427 43.513 42.059 0.046 0.000 1.217 322 L HN 0.457 nan 8.230 nan 0.000 0.420 323 I N 4.567 125.199 120.570 0.104 0.000 2.312 323 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 323 I C -0.242 175.918 176.117 0.070 0.000 1.008 323 I CA -0.173 61.150 61.300 0.038 0.000 1.226 323 I CB 0.441 38.500 38.000 0.098 0.000 1.371 323 I HN 0.322 nan 8.210 nan 0.000 0.468 324 F N 3.301 123.231 119.950 -0.033 0.000 2.643 324 F HA 0.631 5.158 4.527 0.000 0.000 0.314 324 F C -0.421 175.357 175.800 -0.037 0.000 1.096 324 F CA -1.287 56.677 58.000 -0.060 0.000 0.953 324 F CB 0.823 39.752 39.000 -0.119 0.000 1.345 324 F HN 0.173 nan 8.300 nan 0.000 0.468 325 N N 1.232 120.035 118.700 0.173 0.000 2.508 325 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 325 N C -0.679 174.925 175.510 0.157 0.000 1.216 325 N CA -0.239 52.866 53.050 0.091 0.000 0.943 325 N CB 0.889 39.423 38.487 0.079 0.000 1.113 325 N HN 0.734 nan 8.380 nan 0.000 0.447 326 Q N 1.273 121.107 119.800 0.057 0.000 2.289 326 Q HA 0.043 4.383 4.340 -0.000 0.000 0.273 326 Q C -0.673 175.366 176.000 0.065 0.000 1.029 326 Q CA 0.136 55.971 55.803 0.052 0.000 0.896 326 Q CB 0.237 28.973 28.738 -0.004 0.000 1.182 326 Q HN 0.326 nan 8.270 nan 0.000 0.385 327 N N 2.596 121.335 118.700 0.065 0.000 2.426 327 N HA 0.016 4.756 4.740 -0.000 0.000 0.257 327 N C 0.027 175.544 175.510 0.012 0.000 1.002 327 N CA -0.074 52.997 53.050 0.036 0.000 0.942 327 N CB 0.896 39.397 38.487 0.023 0.000 1.112 327 N HN 0.826 nan 8.380 nan 0.000 0.499 328 E N 3.281 123.492 120.200 0.019 0.000 2.347 328 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 328 E C 1.015 177.627 176.600 0.019 0.000 1.008 328 E CA 0.654 57.066 56.400 0.021 0.000 0.852 328 E CB -0.011 29.707 29.700 0.031 0.000 0.783 328 E HN 0.536 nan 8.360 nan 0.000 0.505 329 L N 0.202 121.433 121.223 0.013 0.000 2.109 329 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 329 L C 1.332 178.206 176.870 0.008 0.000 1.086 329 L CA 0.728 55.575 54.840 0.011 0.000 0.760 329 L CB 0.233 42.297 42.059 0.007 0.000 0.910 329 L HN 0.165 nan 8.230 nan 0.000 0.437 330 L N 0.543 121.764 121.223 -0.004 0.000 2.514 330 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 330 L C -2.555 174.282 176.870 -0.054 0.000 1.101 330 L CA -1.657 53.175 54.840 -0.015 0.000 0.911 330 L CB 1.462 43.515 42.059 -0.011 0.000 1.162 330 L HN -0.195 nan 8.230 nan 0.000 0.477 331 P HA 0.283 nan 4.420 nan 0.000 0.275 331 P C -1.132 175.874 177.300 -0.491 0.000 1.227 331 P CA 0.071 63.010 63.100 -0.268 0.000 0.781 331 P CB 0.847 32.404 31.700 -0.238 0.000 0.906 332 L N 3.720 124.630 121.223 -0.522 0.000 2.341 332 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 332 L C -0.432 176.103 176.870 -0.558 0.000 1.005 332 L CA -0.817 53.773 54.840 -0.416 0.000 0.818 332 L CB 1.015 43.039 42.059 -0.058 0.000 1.259 332 L HN 0.366 nan 8.230 nan 0.000 0.418 333 Y N 0.594 120.911 120.300 0.028 0.000 2.630 333 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 333 Y C 0.213 176.103 175.900 -0.016 0.000 1.051 333 Y CA -1.263 56.833 58.100 -0.007 0.000 1.121 333 Y CB 1.091 39.544 38.460 -0.012 0.000 1.299 333 Y HN 0.095 nan 8.280 nan 0.000 0.498 334 V N 2.650 122.638 119.914 0.123 0.000 2.694 334 V HA -0.086 4.034 4.120 -0.000 0.000 0.306 334 V C 0.059 176.132 176.094 -0.035 0.000 1.054 334 V CA 0.382 62.689 62.300 0.011 0.000 1.161 334 V CB -0.279 31.529 31.823 -0.025 0.000 0.916 334 V HN 0.953 nan 8.190 nan 0.000 0.490 335 N N 2.154 120.804 118.700 -0.084 0.000 2.818 335 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 335 N C -0.420 175.104 175.510 0.024 0.000 1.108 335 N CA 0.806 53.754 53.050 -0.169 0.000 0.745 335 N CB -0.894 37.188 38.487 -0.674 0.000 1.104 335 N HN 0.752 nan 8.380 nan 0.000 0.557 336 D N 0.983 121.446 120.400 0.104 0.000 2.233 336 D HA 0.353 4.993 4.640 -0.000 0.000 0.240 336 D C 0.757 177.161 176.300 0.174 0.000 1.074 336 D CA -0.310 53.772 54.000 0.136 0.000 0.838 336 D CB 1.004 41.886 40.800 0.137 0.000 1.124 336 D HN 0.119 nan 8.370 nan 0.000 0.475 337 L N 2.669 123.984 121.223 0.154 0.000 2.369 337 L HA 0.243 4.583 4.340 -0.000 0.000 0.279 337 L C 0.196 177.166 176.870 0.166 0.000 1.108 337 L CA -0.383 54.557 54.840 0.166 0.000 0.852 337 L CB 0.245 42.373 42.059 0.115 0.000 1.169 337 L HN 0.125 nan 8.230 nan 0.000 0.452 338 V N -0.651 119.399 119.914 0.227 0.000 3.040 338 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 338 V C -1.114 175.101 176.094 0.201 0.000 1.115 338 V CA -0.893 61.521 62.300 0.191 0.000 0.998 338 V CB 2.606 34.527 31.823 0.164 0.000 1.042 338 V HN 0.442 nan 8.190 nan 0.000 0.433 339 D N 2.275 122.711 120.400 0.060 0.000 2.440 339 D HA 0.622 5.262 4.640 -0.000 0.000 0.252 339 D C -0.787 175.414 176.300 -0.164 0.000 1.180 339 D CA 0.166 54.154 54.000 -0.020 0.000 0.894 339 D CB 1.670 42.454 40.800 -0.026 0.000 1.111 339 D HN 0.581 nan 8.370 nan 0.000 0.544 340 I N 1.467 121.844 120.570 -0.322 0.000 2.353 340 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 340 I C -0.351 175.635 176.117 -0.218 0.000 0.992 340 I CA -0.489 60.587 61.300 -0.374 0.000 1.268 340 I CB 1.074 38.585 38.000 -0.815 0.000 1.387 340 I HN 0.192 nan 8.210 nan 0.000 0.478 341 W N 7.277 128.548 121.300 -0.048 0.000 2.291 341 W HA 0.362 5.022 4.660 0.000 0.000 0.312 341 W C -0.901 175.688 176.519 0.118 0.000 1.061 341 W CA -0.453 56.906 57.345 0.022 0.000 1.296 341 W CB 0.871 30.318 29.460 -0.022 0.000 1.223 341 W HN 0.296 nan 8.180 nan 0.000 0.421 342 Y N 4.256 124.741 120.300 0.308 0.000 2.322 342 Y HA 0.191 4.741 4.550 -0.000 0.000 0.324 342 Y C 0.221 176.282 175.900 0.268 0.000 1.027 342 Y CA -1.227 57.017 58.100 0.241 0.000 1.179 342 Y CB 0.818 39.374 38.460 0.159 0.000 1.136 342 Y HN 0.518 nan 8.280 nan 0.000 0.449 343 E N 4.194 124.232 120.200 -0.271 0.000 2.476 343 E HA -0.237 4.113 4.350 -0.000 0.000 0.251 343 E C 1.059 177.630 176.600 -0.049 0.000 1.130 343 E CA 1.422 57.661 56.400 -0.267 0.000 0.736 343 E CB -1.498 27.904 29.700 -0.496 0.000 1.298 343 E HN 1.367 nan 8.360 nan 0.000 0.400 344 G N -0.668 108.178 108.800 0.076 0.000 2.175 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 344 G C 0.182 175.260 174.900 0.297 0.000 0.982 344 G CA 0.635 45.816 45.100 0.135 0.000 0.641 344 G HN 0.277 nan 8.290 nan 0.000 0.527 345 K N -0.197 120.325 120.400 0.203 0.000 2.221 345 K HA 0.705 5.025 4.320 -0.000 0.000 0.258 345 K C -0.772 175.549 176.600 -0.464 0.000 0.944 345 K CA -1.013 55.208 56.287 -0.110 0.000 0.823 345 K CB 2.511 34.834 32.500 -0.296 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.453 124.139 121.223 -0.894 0.000 2.275 346 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 346 L C -1.615 174.776 176.870 -0.799 0.000 1.046 346 L CA -0.107 54.019 54.840 -1.191 0.000 0.805 346 L CB 0.255 41.351 42.059 -1.605 0.000 1.193 346 L HN 0.450 nan 8.230 nan 0.000 0.426 347 Y N 2.717 122.869 120.300 -0.245 0.000 2.376 347 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 347 Y C 0.153 176.155 175.900 0.170 0.000 0.965 347 Y CA -0.707 57.414 58.100 0.035 0.000 1.078 347 Y CB 2.099 40.698 38.460 0.231 0.000 1.193 347 Y HN 0.497 nan 8.280 nan 0.000 0.452 348 S N 1.633 117.536 115.700 0.339 0.000 2.473 348 S HA 0.884 5.354 4.470 -0.000 0.000 0.307 348 S C 0.100 174.856 174.600 0.259 0.000 1.094 348 S CA -0.395 57.996 58.200 0.318 0.000 1.070 348 S CB 1.605 64.876 63.200 0.118 0.000 1.019 348 S HN 1.056 nan 8.310 nan 0.000 0.480 349 G N 1.616 110.594 108.800 0.296 0.000 2.474 349 G HA2 0.497 4.457 3.960 -0.000 0.000 0.234 349 G HA3 0.497 4.457 3.960 -0.000 0.000 0.234 349 G C -1.955 173.050 174.900 0.176 0.000 1.204 349 G CA -0.590 44.503 45.100 -0.012 0.000 0.939 349 G HN 0.748 nan 8.290 nan 0.000 0.491 350 Y N -0.786 119.399 120.300 -0.191 0.000 2.576 350 Y HA 0.794 5.344 4.550 -0.000 0.000 0.346 350 Y C -0.413 175.475 175.900 -0.021 0.000 1.018 350 Y CA -1.751 56.336 58.100 -0.022 0.000 1.050 350 Y CB 1.597 40.029 38.460 -0.046 0.000 1.280 350 Y HN 0.360 nan 8.280 nan 0.000 0.474 351 I N 3.364 123.952 120.570 0.031 0.000 2.311 351 I HA 0.168 4.338 4.170 -0.000 0.000 0.297 351 I C 1.056 177.044 176.117 -0.214 0.000 1.131 351 I CA 0.266 61.522 61.300 -0.074 0.000 1.289 351 I CB -0.126 37.897 38.000 0.038 0.000 1.446 351 I HN 1.027 nan 8.210 nan 0.000 0.524 352 A N 4.855 127.345 122.820 -0.550 0.000 1.929 352 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 352 A C 0.911 178.386 177.584 -0.182 0.000 1.176 352 A CA 1.166 52.886 52.037 -0.528 0.000 0.628 352 A CB 0.081 18.365 19.000 -1.192 0.000 0.816 352 A HN 0.626 nan 8.150 nan 0.000 0.444 353 D N -2.585 117.755 120.400 -0.100 0.000 2.610 353 D HA 0.554 5.194 4.640 -0.000 0.000 0.271 353 D C -1.044 175.322 176.300 0.111 0.000 1.174 353 D CA -0.530 53.540 54.000 0.117 0.000 0.949 353 D CB 1.472 42.459 40.800 0.311 0.000 1.430 353 D HN 0.146 nan 8.370 nan 0.000 0.467 354 R N 0.949 121.555 120.500 0.176 0.000 2.510 354 R HA 0.501 4.841 4.340 -0.000 0.000 0.287 354 R C -2.006 174.246 176.300 -0.079 0.000 1.084 354 R CA -0.679 55.436 56.100 0.025 0.000 0.934 354 R CB 1.542 31.842 30.300 -0.000 0.000 1.201 354 R HN 0.172 nan 8.270 nan 0.000 0.431 355 V N 5.508 125.220 119.914 -0.336 0.000 2.350 355 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 355 V C -0.714 175.188 176.094 -0.321 0.000 1.028 355 V CA -0.561 61.330 62.300 -0.681 0.000 0.860 355 V CB 1.311 32.193 31.823 -1.568 0.000 0.990 355 V HN 0.643 nan 8.190 nan 0.000 0.453 356 K N 5.472 125.773 120.400 -0.165 0.000 2.267 356 K HA 0.399 4.719 4.320 -0.000 0.000 0.282 356 K C 0.106 176.800 176.600 0.157 0.000 1.078 356 K CA -0.131 56.190 56.287 0.058 0.000 0.903 356 K CB 1.299 33.923 32.500 0.207 0.000 1.111 356 K HN 0.895 nan 8.250 nan 0.000 0.475 357 T N -1.357 113.239 114.554 0.070 0.000 2.926 357 T HA 0.294 4.644 4.350 -0.000 0.000 0.289 357 T C 1.032 175.585 174.700 -0.245 0.000 1.054 357 T CA -0.855 61.188 62.100 -0.095 0.000 1.015 357 T CB 1.578 70.378 68.868 -0.113 0.000 1.167 357 T HN 0.427 nan 8.240 nan 0.000 0.526 358 E N -0.228 119.545 120.200 -0.713 0.000 2.204 358 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 358 E C 0.777 176.986 176.600 -0.651 0.000 0.990 358 E CA 1.272 57.197 56.400 -0.791 0.000 0.821 358 E CB -0.233 28.802 29.700 -1.108 0.000 0.750 358 E HN 0.652 nan 8.360 nan 0.000 0.477 359 F N -0.127 119.738 119.950 -0.142 0.000 2.390 359 F HA 0.210 4.737 4.527 -0.000 0.000 0.281 359 F C 1.081 176.849 175.800 -0.053 0.000 1.016 359 F CA 0.145 58.095 58.000 -0.084 0.000 1.286 359 F CB 0.013 38.962 39.000 -0.085 0.000 1.134 359 F HN -0.209 nan 8.300 nan 0.000 0.597 360 N N -1.321 117.450 118.700 0.117 0.000 2.577 360 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 360 N C -1.826 173.689 175.510 0.007 0.000 1.309 360 N CA -0.687 52.395 53.050 0.054 0.000 0.798 360 N CB 1.575 40.088 38.487 0.043 0.000 1.463 360 N HN -0.140 nan 8.380 nan 0.000 0.518 361 D N 0.696 121.094 120.400 -0.004 0.000 2.549 361 D HA 0.374 5.014 4.640 -0.000 0.000 0.251 361 D C -1.042 175.216 176.300 -0.070 0.000 1.153 361 D CA -0.207 53.773 54.000 -0.033 0.000 0.861 361 D CB 1.155 41.956 40.800 0.001 0.000 1.207 361 D HN 0.355 nan 8.370 nan 0.000 0.543 362 R N 1.978 122.399 120.500 -0.132 0.000 2.873 362 R HA 0.651 4.991 4.340 -0.000 0.000 0.264 362 R C -0.753 175.400 176.300 -0.246 0.000 1.026 362 R CA -0.915 55.075 56.100 -0.182 0.000 1.002 362 R CB 1.841 32.050 30.300 -0.151 0.000 1.174 362 R HN 0.263 nan 8.270 nan 0.000 0.488 363 L N 2.323 123.276 121.223 -0.450 0.000 2.388 363 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 363 L C -0.420 176.140 176.870 -0.516 0.000 0.998 363 L CA -0.565 53.971 54.840 -0.506 0.000 0.817 363 L CB 1.875 43.501 42.059 -0.722 0.000 1.338 363 L HN 0.585 nan 8.230 nan 0.000 0.414 364 I N 2.591 123.025 120.570 -0.226 0.000 2.339 364 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 364 I C -0.766 175.256 176.117 -0.157 0.000 0.994 364 I CA -0.493 60.725 61.300 -0.136 0.000 1.191 364 I CB 1.557 39.533 38.000 -0.040 0.000 1.343 364 I HN 0.361 nan 8.210 nan 0.000 0.458 365 F N 8.170 128.012 119.950 -0.180 0.000 2.404 365 F HA 0.575 5.102 4.527 0.000 0.000 0.354 365 F C -0.715 174.950 175.800 -0.226 0.000 1.122 365 F CA -0.595 57.323 58.000 -0.136 0.000 1.080 365 F CB 1.076 40.160 39.000 0.139 0.000 1.131 365 F HN 0.055 nan 8.300 nan 0.000 0.471 366 V N 6.384 125.692 119.914 -1.010 0.000 2.378 366 V HA 0.213 4.332 4.120 -0.000 0.000 0.288 366 V C -0.143 175.421 176.094 -0.883 0.000 1.016 366 V CA -0.966 60.831 62.300 -0.840 0.000 0.840 366 V CB 1.266 32.618 31.823 -0.785 0.000 0.994 366 V HN 0.773 nan 8.190 nan 0.000 0.431 367 E N 2.687 122.490 120.200 -0.662 0.000 2.366 367 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 367 E C 0.936 177.469 176.600 -0.112 0.000 1.015 367 E CA 0.008 56.197 56.400 -0.353 0.000 0.906 367 E CB 1.011 30.658 29.700 -0.088 0.000 0.979 367 E HN 0.671 nan 8.360 nan 0.000 0.443 368 S N 2.894 118.584 115.700 -0.016 0.000 2.522 368 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 368 S C 0.850 175.476 174.600 0.042 0.000 0.986 368 S CA 0.799 59.031 58.200 0.054 0.000 0.929 368 S CB -0.480 62.765 63.200 0.075 0.000 0.769 368 S HN 0.925 nan 8.310 nan 0.000 0.529 369 G N 1.153 109.974 108.800 0.036 0.000 2.512 369 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.254 369 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.254 369 G C -0.047 174.873 174.900 0.034 0.000 1.199 369 G CA 0.157 45.279 45.100 0.038 0.000 0.941 369 G HN 0.507 nan 8.290 nan 0.000 0.569 370 D N -0.758 119.659 120.400 0.029 0.000 2.708 370 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 370 D C 1.306 177.619 176.300 0.021 0.000 1.146 370 D CA 1.890 55.904 54.000 0.024 0.000 0.662 370 D CB -0.528 40.286 40.800 0.023 0.000 1.059 370 D HN 0.771 nan 8.370 nan 0.000 0.428 371 K N -0.454 119.958 120.400 0.020 0.000 2.007 371 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 371 K C -0.842 175.764 176.600 0.010 0.000 1.047 371 K CA 0.754 57.049 56.287 0.012 0.000 0.937 371 K CB -0.186 32.319 32.500 0.008 0.000 0.718 371 K HN 0.336 nan 8.250 nan 0.000 0.438 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.107 63.100 0.012 0.000 0.800 372 P CB 0.000 31.708 31.700 0.013 0.000 0.726