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 2x53_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 1.817 122.980 121.223 -0.099 0.000 2.334 2 L HA 0.631 4.970 4.340 -0.001 0.000 0.273 2 L C -0.107 176.619 176.870 -0.241 0.000 1.013 2 L CA 0.099 54.759 54.840 -0.299 0.000 0.816 2 L CB 1.674 43.365 42.059 -0.614 0.000 1.278 2 L HN 0.590 nan 8.230 nan 0.000 0.431 3 E N 1.844 121.897 120.200 -0.245 0.000 2.283 3 E HA 0.625 4.974 4.350 -0.001 0.000 0.278 3 E C -0.823 175.681 176.600 -0.160 0.000 1.027 3 E CA -0.300 56.002 56.400 -0.163 0.000 0.843 3 E CB 1.674 31.301 29.700 -0.122 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.603 126.356 122.820 -0.111 0.000 2.393 4 A HA 0.528 4.847 4.320 -0.001 0.000 0.306 4 A C -0.688 176.846 177.584 -0.084 0.000 1.050 4 A CA -0.890 51.098 52.037 -0.082 0.000 0.724 4 A CB 0.849 19.806 19.000 -0.072 0.000 1.248 4 A HN 0.438 nan 8.150 nan 0.000 0.424 5 N N 0.897 119.551 118.700 -0.078 0.000 2.444 5 N HA 0.497 5.237 4.740 -0.001 0.000 0.262 5 N C -1.014 174.326 175.510 -0.283 0.000 0.974 5 N CA -0.217 52.707 53.050 -0.210 0.000 0.933 5 N CB 1.781 40.160 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 -0.001 0.000 0.280 6 V C -0.693 175.212 176.094 -0.315 0.000 1.021 6 V CA -0.586 61.580 62.300 -0.223 0.000 0.847 6 V CB -0.281 31.480 31.823 -0.104 0.000 0.990 6 V HN 0.483 nan 8.190 nan 0.000 0.444 7 Y N 1.295 121.583 120.300 -0.019 0.000 2.549 7 Y HA 0.465 5.015 4.550 -0.001 0.000 0.339 7 Y C 0.577 176.438 175.900 -0.066 0.000 1.053 7 Y CA -1.022 57.081 58.100 0.004 0.000 1.105 7 Y CB 1.118 39.626 38.460 0.079 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.968 121.467 120.400 0.165 0.000 2.344 8 D HA -0.066 4.573 4.640 -0.001 0.000 0.244 8 D C -0.128 176.189 176.300 0.029 0.000 1.134 8 D CA -0.128 53.920 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 1.523 120.224 118.700 0.001 0.000 2.131 9 N HA -0.174 4.566 4.740 -0.001 0.000 0.276 9 N C -0.457 175.147 175.510 0.157 0.000 1.295 9 N CA 0.191 53.236 53.050 -0.009 0.000 0.818 9 N CB 0.179 38.683 38.487 0.028 0.000 1.049 9 N HN 0.182 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 4.606 4.527 -0.001 0.000 0.358 10 F C 0.914 176.801 175.800 0.145 0.000 1.256 10 F CA -1.001 57.027 58.000 0.047 0.000 1.278 10 F CB -1.519 37.478 39.000 -0.005 0.000 1.681 10 F HN 0.389 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 4.783 4.740 -0.001 0.000 0.268 11 N C -1.777 173.932 175.510 0.331 0.000 1.256 11 N CA -1.427 51.804 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 0.591 63.766 63.100 0.125 0.000 0.770 12 P CB 0.307 32.031 31.700 0.039 0.000 0.837 13 N N -1.608 117.162 118.700 0.116 0.000 2.459 13 N HA -0.127 4.612 4.740 -0.001 0.000 0.181 13 N C 1.247 176.824 175.510 0.111 0.000 1.046 13 N CA 0.852 53.956 53.050 0.089 0.000 0.904 13 N CB -0.511 38.025 38.487 0.083 0.000 0.964 13 N HN 0.309 nan 8.380 nan 0.000 0.444 14 Y N -0.908 119.386 120.300 -0.010 0.000 2.569 14 Y HA 0.125 4.674 4.550 -0.001 0.000 0.278 14 Y C 1.354 177.142 175.900 -0.188 0.000 1.130 14 Y CA 0.388 58.408 58.100 -0.134 0.000 1.280 14 Y CB -0.226 38.093 38.460 -0.234 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.046 120.445 120.300 0.164 0.000 2.509 15 Y HA -0.059 4.490 4.550 -0.001 0.000 0.293 15 Y C 1.014 176.906 175.900 -0.015 0.000 1.133 15 Y CA 1.078 59.222 58.100 0.072 0.000 1.283 15 Y CB -0.327 38.208 38.460 0.124 0.000 1.001 15 Y HN 0.107 nan 8.280 nan 0.000 0.555 16 N N 1.067 119.806 118.700 0.066 0.000 3.250 16 N HA 0.206 4.945 4.740 -0.001 0.000 0.307 16 N C -1.296 174.210 175.510 -0.008 0.000 1.355 16 N CA 0.144 53.199 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 4.324 4.170 -0.001 0.000 0.285 17 I C -0.115 176.006 176.117 0.007 0.000 1.039 17 I CA -0.610 60.667 61.300 -0.039 0.000 1.074 17 I CB 1.959 39.887 38.000 -0.121 0.000 1.228 17 I HN 0.001 nan 8.210 nan 0.000 0.436 18 S N 4.040 119.757 115.700 0.028 0.000 3.983 18 S HA 0.036 4.505 4.470 -0.001 0.000 0.194 18 S C 0.686 175.319 174.600 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 0.117 120.551 120.400 0.057 0.000 2.433 19 D HA -0.005 4.634 4.640 -0.001 0.000 0.211 19 D C 0.164 176.509 176.300 0.075 0.000 1.114 19 D CA -0.541 53.482 54.000 0.038 0.000 0.837 19 D CB -0.146 40.650 40.800 -0.007 0.000 0.984 19 D HN 0.410 nan 8.370 nan 0.000 0.505 20 F N 2.491 122.432 119.950 -0.014 0.000 2.502 20 F HA 0.263 4.789 4.527 -0.001 0.000 0.371 20 F C 0.332 176.133 175.800 0.002 0.000 1.083 20 F CA -0.473 57.525 58.000 -0.003 0.000 1.174 20 F CB 1.049 40.054 39.000 0.009 0.000 1.096 20 F HN -0.243 nan 8.300 nan 0.000 0.545 21 S N 8.502 123.866 115.700 -0.560 0.000 2.405 21 S HA 0.288 4.757 4.470 -0.001 0.000 0.291 21 S C 0.253 174.403 174.600 -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 62.755 63.200 -0.288 0.000 1.001 21 S HN 0.615 nan 8.310 nan 0.000 0.507 22 M N 5.948 125.287 119.600 -0.434 0.000 2.240 22 M HA 0.198 4.678 4.480 -0.001 0.000 0.333 22 M C -1.331 174.878 176.300 -0.151 0.000 1.110 22 M CA -1.803 53.357 55.300 -0.234 0.000 1.173 22 M CB 0.016 32.617 32.600 0.002 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 0.936 178.219 177.300 -0.029 0.000 1.146 23 P CA 1.251 64.327 63.100 -0.040 0.000 0.808 23 P CB -0.146 31.557 31.700 0.006 0.000 0.779 24 N N -1.103 117.587 118.700 -0.015 0.000 2.270 24 N HA -0.065 4.675 4.740 -0.001 0.000 0.181 24 N C 1.494 176.992 175.510 -0.021 0.000 1.016 24 N CA 2.120 55.164 53.050 -0.010 0.000 0.870 24 N CB -0.592 37.896 38.487 0.003 0.000 0.979 24 N HN 0.265 nan 8.380 nan 0.000 0.431 25 G N 0.387 109.166 108.800 -0.035 0.000 3.288 25 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.195 25 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.195 25 G C -0.037 174.838 174.900 -0.040 0.000 1.093 25 G CA 0.136 45.212 45.100 -0.041 0.000 0.852 25 G HN 0.729 nan 8.290 nan 0.000 0.453 26 K N 1.887 122.275 120.400 -0.019 0.000 2.336 26 K HA 0.529 4.848 4.320 -0.001 0.000 0.262 26 K C -0.167 176.431 176.600 -0.003 0.000 0.992 26 K CA 0.046 56.330 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 0.037 nan 8.250 nan 0.000 0.495 27 K N 2.470 122.879 120.400 0.015 0.000 2.183 27 K HA 0.261 4.580 4.320 -0.001 0.000 0.274 27 K C -0.473 176.182 176.600 0.092 0.000 1.009 27 K CA -0.486 55.824 56.287 0.037 0.000 0.888 27 K CB 1.420 33.935 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 4.655 4.350 -0.001 0.000 0.265 28 E C -0.490 176.237 176.600 0.212 0.000 0.941 28 E CA -0.890 55.630 56.400 0.201 0.000 0.801 28 E CB 2.003 31.848 29.700 0.242 0.000 1.313 28 E HN 0.270 nan 8.360 nan 0.000 0.435 29 K N 0.990 121.483 120.400 0.154 0.000 2.336 29 K HA 0.126 4.445 4.320 -0.001 0.000 0.262 29 K C 0.166 176.827 176.600 0.101 0.000 0.992 29 K CA 0.095 56.473 56.287 0.152 0.000 0.927 29 K CB 0.450 33.086 32.500 0.227 0.000 0.956 29 K HN 0.137 nan 8.250 nan 0.000 0.495 30 R N 0.981 121.557 120.500 0.127 0.000 2.421 30 R HA 0.026 4.365 4.340 -0.001 0.000 0.305 30 R C 0.574 176.929 176.300 0.090 0.000 1.039 30 R CA -0.202 55.949 56.100 0.086 0.000 1.003 30 R CB 0.350 30.692 30.300 0.069 0.000 0.959 30 R HN 0.696 nan 8.270 nan 0.000 0.427 31 G N 3.086 111.738 108.800 -0.247 0.000 2.569 31 G HA2 0.163 4.122 3.960 -0.001 0.000 0.249 31 G HA3 0.163 4.122 3.960 -0.001 0.000 0.249 31 G C 0.156 174.939 174.900 -0.195 0.000 1.216 31 G CA -0.751 44.109 45.100 -0.399 0.000 0.845 31 G HN 0.424 nan 8.290 nan 0.000 0.568 32 L N 2.299 123.256 121.223 -0.443 0.000 2.483 32 L HA 0.164 4.503 4.340 -0.001 0.000 0.276 32 L C -1.122 175.631 176.870 -0.195 0.000 1.213 32 L CA -1.221 53.293 54.840 -0.543 0.000 0.843 32 L CB 0.467 42.049 42.059 -0.796 0.000 1.107 32 L HN 0.423 nan 8.230 nan 0.000 0.487 33 P HA 0.225 nan 4.420 nan 0.000 0.279 33 P C -0.760 176.708 177.300 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 32.538 31.700 0.323 0.000 1.139 34 I N -3.246 117.475 120.570 0.253 0.000 2.581 34 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 34 I C -2.478 173.744 176.117 0.176 0.000 1.047 34 I CA -2.885 58.549 61.300 0.223 0.000 1.374 34 I CB -0.896 37.172 38.000 0.114 0.000 1.423 34 I HN 0.068 nan 8.210 nan 0.000 0.549 35 P HA 0.084 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 -0.321 62.524 63.100 -0.425 0.000 0.765 35 P CB 0.494 31.848 31.700 -0.576 0.000 0.828 36 K N 2.600 122.941 120.400 -0.099 0.000 2.280 36 K HA 0.111 4.431 4.320 -0.001 0.000 0.202 36 K C 0.385 176.952 176.600 -0.055 0.000 1.047 36 K CA 0.764 57.030 56.287 -0.036 0.000 0.942 36 K CB 0.064 32.562 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 4.826 4.320 -0.001 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 20.488 19.000 -0.059 0.000 1.280 37 A HN 0.226 nan 8.150 nan 0.000 0.398 38 R N 1.148 121.594 120.500 -0.089 0.000 2.229 38 R HA 0.643 4.982 4.340 -0.001 0.000 0.328 38 R C -0.296 175.963 176.300 -0.068 0.000 1.009 38 R CA 0.233 56.280 56.100 -0.088 0.000 0.864 38 R CB 0.095 30.353 30.300 -0.070 0.000 1.085 38 R HN 1.461 nan 8.270 nan 0.000 0.453 39 C N 3.687 122.945 119.300 -0.071 0.000 3.161 39 C HA 0.722 5.181 4.460 -0.001 0.000 0.330 39 C C -1.444 173.510 174.990 -0.060 0.000 1.396 39 C CA -0.815 58.169 59.018 -0.056 0.000 1.536 39 C CB 2.209 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 1.703 121.473 119.800 -0.050 0.000 2.325 40 Q HA 0.514 4.854 4.340 -0.001 0.000 0.270 40 Q C -0.728 175.247 176.000 -0.041 0.000 1.020 40 Q CA -0.469 55.301 55.803 -0.055 0.000 0.785 40 Q CB 1.409 30.121 28.738 -0.043 0.000 1.259 40 Q HN 1.080 nan 8.270 nan 0.000 0.452 41 V N 4.990 124.864 119.914 -0.067 0.000 2.455 41 V HA 0.402 4.521 4.120 -0.001 0.000 0.273 41 V C -0.510 175.646 176.094 0.103 0.000 1.045 41 V CA -0.299 61.979 62.300 -0.036 0.000 0.976 41 V CB -0.200 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 3.294 123.950 120.570 0.143 0.000 2.740 42 I HA 0.565 4.735 4.170 -0.001 0.000 0.303 42 I C 0.194 176.372 176.117 0.101 0.000 1.044 42 I CA -0.788 60.598 61.300 0.143 0.000 1.064 42 I CB 1.628 39.649 38.000 0.036 0.000 1.249 42 I HN 0.751 nan 8.210 nan 0.000 0.433 43 N N 3.020 121.682 118.700 -0.063 0.000 2.608 43 N HA -0.229 4.510 4.740 -0.001 0.000 0.273 43 N C -1.668 173.814 175.510 -0.046 0.000 1.133 43 N CA 0.813 53.791 53.050 -0.120 0.000 0.726 43 N CB -0.418 38.044 38.487 -0.042 0.000 0.890 43 N HN 0.796 nan 8.380 nan 0.000 0.548 44 Y N -0.470 119.787 120.300 -0.072 0.000 2.549 44 Y HA 0.735 5.284 4.550 -0.001 0.000 0.339 44 Y C -0.031 175.818 175.900 -0.084 0.000 1.053 44 Y CA -1.321 56.734 58.100 -0.074 0.000 1.105 44 Y CB 1.202 39.614 38.460 -0.080 0.000 1.258 44 Y HN 0.173 nan 8.280 nan 0.000 0.478 45 E N 3.215 123.481 120.200 0.109 0.000 2.580 45 E HA 0.383 4.733 4.350 -0.001 0.000 0.248 45 E C -2.152 174.395 176.600 -0.088 0.000 1.018 45 E CA -0.408 55.967 56.400 -0.041 0.000 0.775 45 E CB 0.656 30.353 29.700 -0.006 0.000 1.378 45 E HN 0.870 nan 8.360 nan 0.000 0.401 46 L N 4.283 125.442 121.223 -0.108 0.000 2.294 46 L HA 0.482 4.821 4.340 -0.001 0.000 0.283 46 L C -0.782 176.046 176.870 -0.071 0.000 1.015 46 L CA -0.858 53.969 54.840 -0.021 0.000 0.831 46 L CB 0.707 42.839 42.059 0.122 0.000 1.217 46 L HN 0.432 nan 8.230 nan 0.000 0.420 47 W N 2.411 123.876 121.300 0.275 0.000 2.322 47 W HA 0.241 4.900 4.660 -0.001 0.000 0.307 47 W C 1.373 178.074 176.519 0.303 0.000 1.220 47 W CA -0.326 57.178 57.345 0.265 0.000 1.210 47 W CB 0.916 30.525 29.460 0.249 0.000 1.223 47 W HN 0.577 nan 8.180 nan 0.000 0.511 48 E N 0.723 121.139 120.200 0.360 0.000 2.110 48 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 48 E C 1.815 178.538 176.600 0.206 0.000 0.988 48 E CA 2.245 58.767 56.400 0.204 0.000 0.804 48 E CB 0.394 30.153 29.700 0.097 0.000 0.745 48 E HN 0.606 nan 8.360 nan 0.000 0.458 49 T N -5.364 109.366 114.554 0.294 0.000 2.989 49 T HA 0.287 4.636 4.350 -0.001 0.000 0.250 49 T C 1.240 176.213 174.700 0.455 0.000 0.981 49 T CA 0.354 62.637 62.100 0.304 0.000 0.980 49 T CB 0.889 69.891 68.868 0.224 0.000 1.133 49 T HN 0.245 nan 8.240 nan 0.000 0.489 50 G N 1.045 110.073 108.800 0.380 0.000 2.248 50 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.252 50 G HA3 -0.293 3.666 3.960 -0.001 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 -0.552 119.653 120.300 -0.158 0.000 2.200 51 Y HA 0.272 4.821 4.550 -0.001 0.000 0.290 51 Y C 2.346 178.015 175.900 -0.386 0.000 1.137 51 Y CA 2.580 60.535 58.100 -0.241 0.000 1.163 51 Y CB 0.031 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 -2.572 118.402 121.223 -0.415 0.000 2.641 52 L HA 0.276 4.615 4.340 -0.001 0.000 0.207 52 L C -0.864 175.502 176.870 -0.839 0.000 1.049 52 L CA 0.165 54.597 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 -0.058 nan 8.230 nan 0.000 0.483 53 Y N -0.395 119.429 120.300 -0.793 0.000 2.528 53 Y HA 0.533 5.082 4.550 -0.001 0.000 0.335 53 Y C 0.399 175.912 175.900 -0.645 0.000 1.093 53 Y CA -1.049 56.605 58.100 -0.745 0.000 1.134 53 Y CB 1.112 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 -1.463 113.036 114.554 -0.093 0.000 2.875 54 T HA 0.488 4.837 4.350 -0.001 0.000 0.284 54 T C 0.001 174.836 174.700 0.226 0.000 0.995 54 T CA -0.999 61.130 62.100 0.049 0.000 1.060 54 T CB 1.040 69.929 68.868 0.035 0.000 0.967 54 T HN 0.536 nan 8.240 nan 0.000 0.476 55 S N 2.132 118.005 115.700 0.289 0.000 2.593 55 S HA 0.552 5.022 4.470 -0.001 0.000 0.269 55 S C 0.369 174.991 174.600 0.036 0.000 1.334 55 S CA -0.813 57.513 58.200 0.210 0.000 1.015 55 S CB 0.451 63.558 63.200 -0.155 0.000 0.912 55 S HN 1.103 nan 8.310 nan 0.000 0.541 56 S N -0.199 115.514 115.700 0.021 0.000 2.546 56 S HA 0.842 5.311 4.470 -0.001 0.000 0.272 56 S C -0.994 173.611 174.600 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 1.755 124.576 122.820 0.002 0.000 2.577 57 A HA 0.745 5.064 4.320 -0.001 0.000 0.297 57 A C -0.538 177.059 177.584 0.023 0.000 1.060 57 A CA -0.812 51.246 52.037 0.036 0.000 0.697 57 A CB 1.291 20.300 19.000 0.015 0.000 1.281 57 A HN 0.842 nan 8.150 nan 0.000 0.402 58 T N 2.672 117.248 114.554 0.036 0.000 2.743 58 T HA 0.554 4.903 4.350 -0.001 0.000 0.293 58 T C -0.183 174.528 174.700 0.018 0.000 0.945 58 T CA 0.102 62.213 62.100 0.020 0.000 1.030 58 T CB -0.036 68.841 68.868 0.015 0.000 0.912 58 T HN 0.426 nan 8.240 nan 0.000 0.483 59 L N 2.778 124.004 121.223 0.004 0.000 2.325 59 L HA 0.389 4.728 4.340 -0.001 0.000 0.278 59 L C 2.079 178.944 176.870 -0.008 0.000 1.023 59 L CA -0.824 54.013 54.840 -0.005 0.000 0.811 59 L CB 1.439 43.491 42.059 -0.013 0.000 1.249 59 L HN 0.769 nan 8.230 nan 0.000 0.431 60 T N -1.105 113.441 114.554 -0.013 0.000 2.746 60 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 60 T C 0.821 175.511 174.700 -0.016 0.000 1.039 60 T CA 0.637 62.728 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 2.918 122.820 119.914 -0.021 0.000 2.834 61 V HA 0.436 4.555 4.120 -0.001 0.000 0.301 61 V C 0.575 176.659 176.094 -0.016 0.000 1.066 61 V CA -0.453 61.834 62.300 -0.021 0.000 1.052 61 V CB 1.315 33.120 31.823 -0.029 0.000 1.021 61 V HN 0.728 nan 8.190 nan 0.000 0.480 62 S N 6.161 121.854 115.700 -0.013 0.000 3.919 62 S HA 0.259 4.728 4.470 -0.001 0.000 0.245 62 S C -0.214 174.380 174.600 -0.010 0.000 1.344 62 S CA -0.276 57.918 58.200 -0.010 0.000 0.896 62 S CB -0.318 62.878 63.200 -0.007 0.000 1.557 62 S HN 1.244 nan 8.310 nan 0.000 0.468 63 V N 0.875 120.783 119.914 -0.010 0.000 2.963 63 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 63 V C -0.006 176.085 176.094 -0.005 0.000 1.077 63 V CA -0.689 61.606 62.300 -0.009 0.000 1.124 63 V CB 0.371 32.189 31.823 -0.008 0.000 0.987 63 V HN 0.895 nan 8.190 nan 0.000 0.487 64 E N 2.169 122.367 120.200 -0.004 0.000 2.359 64 E HA 0.660 5.009 4.350 -0.001 0.000 0.266 64 E C -1.099 175.500 176.600 -0.002 0.000 0.920 64 E CA -1.219 55.179 56.400 -0.002 0.000 0.788 64 E CB 2.017 31.715 29.700 -0.002 0.000 1.279 64 E HN 0.543 nan 8.360 nan 0.000 0.438 65 V N 1.729 121.642 119.914 -0.002 0.000 2.557 65 V HA 0.256 4.375 4.120 -0.001 0.000 0.301 65 V C 1.313 177.404 176.094 -0.005 0.000 1.026 65 V CA 1.779 64.077 62.300 -0.003 0.000 1.137 65 V CB -0.176 31.644 31.823 -0.004 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.839 112.634 108.800 -0.009 0.000 2.339 66 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.209 66 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.209 66 G C -0.076 174.807 174.900 -0.029 0.000 1.015 66 G CA -0.112 44.978 45.100 -0.017 0.000 0.635 66 G HN 0.663 nan 8.290 nan 0.000 0.499 67 D N 1.882 122.270 120.400 -0.021 0.000 2.449 67 D HA 0.389 5.028 4.640 -0.001 0.000 0.236 67 D C 0.889 177.162 176.300 -0.044 0.000 1.149 67 D CA 0.280 54.261 54.000 -0.032 0.000 0.878 67 D CB 0.691 41.486 40.800 -0.009 0.000 1.198 67 D HN 0.262 nan 8.370 nan 0.000 0.446 68 I N 1.752 122.256 120.570 -0.110 0.000 2.331 68 I HA 0.173 4.342 4.170 -0.001 0.000 0.292 68 I C 0.074 176.236 176.117 0.075 0.000 0.998 68 I CA -0.736 60.501 61.300 -0.105 0.000 1.267 68 I CB 0.967 38.615 38.000 -0.586 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.667 126.668 119.914 0.145 0.000 2.347 69 V HA 0.299 4.418 4.120 -0.001 0.000 0.280 69 V C 0.217 176.444 176.094 0.222 0.000 1.021 69 V CA -0.666 61.737 62.300 0.171 0.000 0.847 69 V CB 1.491 33.402 31.823 0.148 0.000 0.990 69 V HN 0.738 nan 8.190 nan 0.000 0.444 70 Q N 4.928 124.855 119.800 0.213 0.000 2.400 70 Q HA 0.508 4.848 4.340 -0.001 0.000 0.255 70 Q C -1.106 174.966 176.000 0.120 0.000 1.008 70 Q CA -0.595 55.328 55.803 0.199 0.000 0.841 70 Q CB 1.111 30.045 28.738 0.327 0.000 1.220 70 Q HN 0.725 nan 8.270 nan 0.000 0.474 71 I N 5.055 125.695 120.570 0.116 0.000 2.352 71 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 71 I C -0.369 175.746 176.117 -0.004 0.000 1.036 71 I CA -0.125 61.179 61.300 0.007 0.000 1.336 71 I CB 0.810 38.816 38.000 0.011 0.000 1.407 71 I HN 0.476 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 -0.001 0.000 0.279 72 L C -0.877 175.835 176.870 -0.264 0.000 1.054 72 L CA -0.430 54.372 54.840 -0.064 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 1.768 121.716 119.950 -0.004 0.000 2.529 73 F HA 0.383 4.909 4.527 -0.001 0.000 0.320 73 F C -1.693 174.108 175.800 0.001 0.000 1.118 73 F CA -1.607 56.389 58.000 -0.006 0.000 0.915 73 F CB 1.736 40.733 39.000 -0.005 0.000 1.161 73 F HN 0.344 nan 8.300 nan 0.000 0.445 74 P HA 0.033 nan 4.420 nan 0.000 0.246 74 P C -1.017 176.337 177.300 0.090 0.000 1.686 74 P CA 0.340 63.496 63.100 0.094 0.000 0.867 74 P CB -0.292 31.443 31.700 0.058 0.000 1.733 75 E N -0.743 119.520 120.200 0.106 0.000 2.393 75 E HA 0.532 4.882 4.350 -0.001 0.000 0.273 75 E C -0.980 175.641 176.600 0.034 0.000 0.918 75 E CA -1.342 55.091 56.400 0.054 0.000 0.773 75 E CB 2.244 31.964 29.700 0.034 0.000 1.275 75 E HN -0.134 nan 8.360 nan 0.000 0.451 76 V N -0.963 118.954 119.914 0.004 0.000 2.555 76 V HA 0.647 4.766 4.120 -0.001 0.000 0.302 76 V C -0.455 175.619 176.094 -0.034 0.000 1.038 76 V CA -0.915 61.383 62.300 -0.002 0.000 0.887 76 V CB 1.453 33.280 31.823 0.007 0.000 0.991 76 V HN 0.542 nan 8.190 nan 0.000 0.434 77 V N 6.151 126.047 119.914 -0.028 0.000 2.370 77 V HA 0.516 4.636 4.120 -0.001 0.000 0.283 77 V C -2.295 173.789 176.094 -0.017 0.000 1.023 77 V CA -1.460 60.813 62.300 -0.045 0.000 0.857 77 V CB 1.951 33.744 31.823 -0.051 0.000 0.985 77 V HN 0.929 nan 8.190 nan 0.000 0.443 78 P HA 0.467 nan 4.420 nan 0.000 0.300 78 P C -0.884 176.428 177.300 0.019 0.000 1.356 78 P CA -0.484 62.611 63.100 -0.008 0.000 0.823 78 P CB 1.094 32.786 31.700 -0.014 0.000 0.934 79 I N -0.811 119.779 120.570 0.033 0.000 2.392 79 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 79 I C -0.002 176.157 176.117 0.071 0.000 0.985 79 I CA -0.835 60.517 61.300 0.085 0.000 1.221 79 I CB 1.553 39.642 38.000 0.148 0.000 1.366 79 I HN 0.160 nan 8.210 nan 0.000 0.467 80 E N 4.467 124.752 120.200 0.141 0.000 2.001 80 E HA 0.117 4.466 4.350 -0.001 0.000 0.279 80 E C 0.474 177.241 176.600 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 30.599 29.700 0.241 0.000 1.077 80 E HN 0.864 nan 8.360 nan 0.000 0.397 81 E N 2.959 123.225 120.200 0.110 0.000 2.299 81 E HA 0.097 4.446 4.350 -0.001 0.000 0.193 81 E C 0.276 176.900 176.600 0.040 0.000 0.998 81 E CA 0.088 56.557 56.400 0.115 0.000 0.851 81 E CB 0.470 30.108 29.700 -0.103 0.000 0.795 81 E HN 0.242 nan 8.360 nan 0.000 0.492 82 A N 0.833 123.502 122.820 -0.253 0.000 2.532 82 A HA 0.347 4.667 4.320 -0.001 0.000 0.290 82 A C 0.433 177.443 177.584 -0.957 0.000 1.143 82 A CA -0.738 50.870 52.037 -0.714 0.000 0.728 82 A CB 1.228 19.972 19.000 -0.427 0.000 1.317 82 A HN 0.126 nan 8.150 nan 0.000 0.414 83 L N 0.334 120.823 121.223 -1.223 0.000 2.021 83 L HA -0.157 4.182 4.340 -0.001 0.000 0.215 83 L C 1.606 178.222 176.870 -0.423 0.000 1.074 83 L CA 3.308 57.565 54.840 -0.971 0.000 0.760 83 L CB -0.911 40.750 42.059 -0.663 0.000 0.889 83 L HN 0.941 nan 8.230 nan 0.000 0.433 84 G N -1.342 107.262 108.800 -0.325 0.000 2.784 84 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.208 84 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.208 84 G C 0.786 175.594 174.900 -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 1.394 121.680 120.400 -0.190 0.000 2.339 85 K HA 0.308 4.628 4.320 -0.001 0.000 0.286 85 K C -0.628 175.901 176.600 -0.119 0.000 1.050 85 K CA 0.130 56.326 56.287 -0.152 0.000 0.956 85 K CB 0.565 32.960 32.500 -0.175 0.000 0.990 85 K HN 0.024 nan 8.250 nan 0.000 0.475 86 K N 3.348 123.691 120.400 -0.095 0.000 2.316 86 K HA 0.264 4.584 4.320 -0.001 0.000 0.251 86 K C -0.861 175.678 176.600 -0.103 0.000 0.934 86 K CA -0.696 55.547 56.287 -0.074 0.000 0.802 86 K CB 2.111 34.587 32.500 -0.041 0.000 1.171 86 K HN 0.365 nan 8.250 nan 0.000 0.426 87 K N 2.478 122.803 120.400 -0.125 0.000 2.292 87 K HA 0.213 4.532 4.320 -0.001 0.000 0.257 87 K C -0.653 175.890 176.600 -0.095 0.000 0.940 87 K CA -0.718 55.477 56.287 -0.153 0.000 0.811 87 K CB 1.010 33.335 32.500 -0.293 0.000 1.120 87 K HN 0.277 nan 8.250 nan 0.000 0.428 88 K N 4.673 125.035 120.400 -0.064 0.000 2.166 88 K HA 0.060 4.379 4.320 -0.001 0.000 0.273 88 K C -0.344 176.252 176.600 -0.007 0.000 1.095 88 K CA -0.071 56.200 56.287 -0.027 0.000 0.985 88 K CB -0.007 32.485 32.500 -0.014 0.000 1.172 88 K HN 0.460 nan 8.250 nan 0.000 0.401 89 L N 4.230 125.457 121.223 0.006 0.000 2.264 89 L HA 0.247 4.587 4.340 -0.001 0.000 0.289 89 L C -0.238 176.664 176.870 0.054 0.000 1.044 89 L CA -0.280 54.590 54.840 0.050 0.000 0.807 89 L CB 0.872 42.976 42.059 0.075 0.000 1.192 89 L HN 0.451 nan 8.230 nan 0.000 0.425 90 N N 4.042 122.787 118.700 0.075 0.000 2.513 90 N HA 0.083 4.823 4.740 -0.001 0.000 0.268 90 N C -0.214 175.344 175.510 0.080 0.000 1.180 90 N CA -0.422 52.672 53.050 0.074 0.000 0.948 90 N CB 1.505 40.044 38.487 0.087 0.000 1.083 90 N HN 0.476 nan 8.380 nan 0.000 0.455 91 L N 2.617 123.882 121.223 0.070 0.000 2.477 91 L HA 0.098 4.437 4.340 -0.001 0.000 0.272 91 L C -0.287 176.680 176.870 0.160 0.000 1.157 91 L CA 0.767 55.638 54.840 0.052 0.000 0.889 91 L CB -0.155 41.873 42.059 -0.051 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.829 125.300 120.400 0.118 0.000 2.732 92 D HA 0.509 5.148 4.640 -0.001 0.000 0.229 92 D C -0.932 175.433 176.300 0.108 0.000 1.152 92 D CA -0.151 53.945 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 2.089 121.776 119.600 0.144 0.000 1.999 93 M HA 0.312 4.791 4.480 -0.001 0.000 0.299 93 M C -1.190 175.006 176.300 -0.173 0.000 0.900 93 M CA -0.782 54.512 55.300 -0.009 0.000 0.904 93 M CB 1.795 34.538 32.600 0.238 0.000 1.477 93 M HN -0.020 nan 8.290 nan 0.000 0.403 94 V N 4.045 123.781 119.914 -0.295 0.000 2.407 94 V HA 0.492 4.611 4.120 -0.001 0.000 0.278 94 V C -0.912 175.013 176.094 -0.282 0.000 1.037 94 V CA -0.289 61.907 62.300 -0.174 0.000 0.900 94 V CB 0.849 32.606 31.823 -0.110 0.000 0.983 94 V HN 0.608 nan 8.190 nan 0.000 0.459 95 Y N 3.666 124.089 120.300 0.205 0.000 2.609 95 Y HA 0.697 5.246 4.550 -0.001 0.000 0.342 95 Y C -0.372 175.636 175.900 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 1.469 122.873 121.223 0.301 0.000 2.317 96 L HA 0.742 5.082 4.340 -0.001 0.000 0.281 96 L C -1.208 175.725 176.870 0.105 0.000 1.024 96 L CA -0.656 54.263 54.840 0.131 0.000 0.810 96 L CB 1.307 43.373 42.059 0.012 0.000 1.240 96 L HN 0.459 nan 8.230 nan 0.000 0.427 97 V N 4.729 124.677 119.914 0.057 0.000 2.439 97 V HA 0.142 4.261 4.120 -0.001 0.000 0.271 97 V C 1.273 177.378 176.094 0.018 0.000 1.040 97 V CA 0.645 62.966 62.300 0.034 0.000 1.002 97 V CB 0.494 32.328 31.823 0.019 0.000 1.000 97 V HN 1.044 nan 8.190 nan 0.000 0.477 98 T N 0.529 115.094 114.554 0.018 0.000 3.010 98 T HA 0.143 4.493 4.350 -0.001 0.000 0.252 98 T C 0.305 175.006 174.700 0.002 0.000 1.047 98 T CA 0.451 62.556 62.100 0.007 0.000 1.140 98 T CB 0.280 69.154 68.868 0.010 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.453 119.949 120.400 0.003 0.000 2.836 99 D HA 0.468 5.107 4.640 -0.001 0.000 0.215 99 D C -1.852 174.449 176.300 0.002 0.000 1.255 99 D CA -0.523 53.478 54.000 0.001 0.000 0.822 99 D CB 2.205 43.005 40.800 -0.000 0.000 1.656 99 D HN 0.053 nan 8.370 nan 0.000 0.511 100 V N 3.514 123.428 119.914 0.001 0.000 2.495 100 V HA 0.452 4.571 4.120 -0.001 0.000 0.298 100 V C 0.026 176.120 176.094 0.000 0.000 1.031 100 V CA -0.759 61.541 62.300 0.000 0.000 0.871 100 V CB 1.581 33.404 31.823 -0.001 0.000 0.988 100 V HN 0.672 nan 8.190 nan 0.000 0.432 101 D N 3.131 123.532 120.400 0.001 0.000 2.511 101 D HA 0.193 4.832 4.640 -0.001 0.000 0.276 101 D C 0.841 177.141 176.300 0.000 0.000 1.220 101 D CA -0.516 53.484 54.000 0.001 0.000 1.077 101 D CB 0.809 41.610 40.800 0.002 0.000 1.126 101 D HN 0.400 nan 8.370 nan 0.000 0.583 102 E N -0.544 119.656 120.200 0.000 0.000 2.077 102 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 102 E C 1.655 178.255 176.600 -0.000 0.000 0.989 102 E CA 1.782 58.182 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 0.133 115.833 115.700 0.001 0.000 2.754 103 S HA 0.071 4.540 4.470 -0.001 0.000 0.223 103 S C 0.466 175.066 174.600 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 1.259 119.959 118.700 0.000 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 104 N C -0.301 175.210 175.510 0.001 0.000 1.123 104 N CA 0.964 54.013 53.050 -0.000 0.000 0.739 104 N CB -1.228 37.258 38.487 -0.002 0.000 1.113 104 N HN 0.703 nan 8.380 nan 0.000 0.561 105 K N 0.474 120.876 120.400 0.003 0.000 2.310 105 K HA 0.471 4.790 4.320 -0.001 0.000 0.290 105 K C -0.436 176.166 176.600 0.003 0.000 1.077 105 K CA 0.119 56.410 56.287 0.005 0.000 0.922 105 K CB 0.335 32.840 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 -0.001 0.000 0.298 106 A C -0.328 177.251 177.584 -0.008 0.000 1.185 106 A CA -0.507 51.528 52.037 -0.003 0.000 0.830 106 A CB 0.658 19.654 19.000 -0.005 0.000 1.112 106 A HN 0.712 nan 8.150 nan 0.000 0.508 107 T N 3.977 118.530 114.554 -0.002 0.000 2.723 107 T HA 0.430 4.780 4.350 -0.001 0.000 0.297 107 T C -0.104 174.595 174.700 -0.002 0.000 0.925 107 T CA 0.202 62.303 62.100 0.002 0.000 1.030 107 T CB -0.307 68.567 68.868 0.011 0.000 0.905 107 T HN 0.420 nan 8.240 nan 0.000 0.502 108 L N 3.689 124.890 121.223 -0.037 0.000 2.282 108 L HA 0.519 4.858 4.340 -0.001 0.000 0.288 108 L C 0.396 177.306 176.870 0.068 0.000 1.033 108 L CA -0.703 54.108 54.840 -0.048 0.000 0.807 108 L CB 1.271 43.120 42.059 -0.351 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.721 123.239 120.400 0.197 0.000 2.274 109 K HA 0.322 4.641 4.320 -0.001 0.000 0.262 109 K C -0.552 176.313 176.600 0.442 0.000 0.961 109 K CA -0.818 55.627 56.287 0.264 0.000 0.833 109 K CB 1.019 33.608 32.500 0.148 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.450 122.474 118.700 0.540 0.000 2.359 110 N HA -0.099 4.640 4.740 -0.001 0.000 0.261 110 N C 0.395 176.132 175.510 0.380 0.000 1.267 110 N CA 0.360 53.701 53.050 0.486 0.000 0.864 110 N CB 0.123 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 2.551 122.943 120.300 0.154 0.000 2.096 111 Y HA -0.395 4.155 4.550 -0.001 0.000 0.278 111 Y C 1.859 177.814 175.900 0.092 0.000 1.192 111 Y CA 1.750 59.911 58.100 0.102 0.000 1.143 111 Y CB -0.260 38.232 38.460 0.054 0.000 0.963 111 Y HN 0.713 nan 8.280 nan 0.000 0.505 112 F N -0.847 119.159 119.950 0.093 0.000 2.075 112 F HA -0.261 4.265 4.527 -0.001 0.000 0.297 112 F C 1.675 177.366 175.800 -0.182 0.000 1.113 112 F CA 2.058 59.983 58.000 -0.125 0.000 1.218 112 F CB -0.920 37.871 39.000 -0.348 0.000 0.984 112 F HN 0.073 nan 8.300 nan 0.000 0.472 113 W N 0.165 121.508 121.300 0.071 0.000 2.465 113 W HA 0.015 4.674 4.660 -0.001 0.000 0.268 113 W C 2.432 178.878 176.519 -0.121 0.000 1.242 113 W CA 1.085 58.420 57.345 -0.017 0.000 1.248 113 W CB -0.880 28.680 29.460 0.166 0.000 1.118 113 W HN 0.118 nan 8.180 nan 0.000 0.587 114 A N -0.415 122.424 122.820 0.032 0.000 2.072 114 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 114 A C 1.893 179.342 177.584 -0.225 0.000 1.156 114 A CA 1.074 53.059 52.037 -0.086 0.000 0.701 114 A CB -0.525 18.411 19.000 -0.107 0.000 0.816 114 A HN 0.340 nan 8.150 nan 0.000 0.458 115 M N 0.152 119.554 119.600 -0.331 0.000 2.216 115 M HA 0.054 4.534 4.480 -0.001 0.000 0.264 115 M C 1.679 177.793 176.300 -0.310 0.000 1.080 115 M CA 1.583 56.675 55.300 -0.348 0.000 1.153 115 M CB -0.193 32.207 32.600 -0.333 0.000 1.356 115 M HN 0.495 nan 8.290 nan 0.000 0.432 116 I N -1.278 119.042 120.570 -0.417 0.000 3.680 116 I HA 0.147 4.317 4.170 -0.001 0.000 0.306 116 I C -0.148 175.871 176.117 -0.164 0.000 1.260 116 I CA -0.080 61.013 61.300 -0.344 0.000 1.201 116 I CB -0.670 37.019 38.000 -0.517 0.000 1.009 116 I HN 0.122 nan 8.210 nan 0.000 0.467 117 E N 1.515 121.636 120.200 -0.131 0.000 2.414 117 E HA 0.070 4.419 4.350 -0.001 0.000 0.263 117 E C 0.732 177.293 176.600 -0.065 0.000 1.000 117 E CA 0.518 56.874 56.400 -0.072 0.000 0.914 117 E CB 0.592 30.245 29.700 -0.077 0.000 0.948 117 E HN 0.491 nan 8.360 nan 0.000 0.444 118 S N 0.239 115.916 115.700 -0.038 0.000 3.146 118 S HA -0.237 4.233 4.470 -0.001 0.000 0.285 118 S C 0.013 174.601 174.600 -0.021 0.000 1.293 118 S CA 0.496 58.679 58.200 -0.028 0.000 1.137 118 S CB -1.101 62.079 63.200 -0.034 0.000 1.357 118 S HN 0.481 nan 8.310 nan 0.000 0.678 119 L N 3.215 124.422 121.223 -0.026 0.000 2.319 119 L HA 0.450 4.789 4.340 -0.001 0.000 0.280 119 L C -0.187 176.704 176.870 0.034 0.000 1.099 119 L CA 0.410 55.239 54.840 -0.018 0.000 0.828 119 L CB 0.595 42.609 42.059 -0.075 0.000 1.150 119 L HN 0.039 nan 8.230 nan 0.000 0.442 120 D N 3.891 124.326 120.400 0.059 0.000 2.248 120 D HA 0.386 5.025 4.640 -0.001 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 3.429 123.377 119.914 0.056 0.000 2.447 121 V HA 0.357 4.476 4.120 -0.001 0.000 0.292 121 V C -2.543 173.505 176.094 -0.077 0.000 1.021 121 V CA -1.914 60.371 62.300 -0.025 0.000 0.850 121 V CB 2.165 33.977 31.823 -0.019 0.000 1.005 121 V HN 0.364 nan 8.190 nan 0.000 0.426 122 P HA 0.178 nan 4.420 nan 0.000 0.275 122 P C 0.436 177.675 177.300 -0.101 0.000 1.266 122 P CA -0.059 62.990 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 -0.211 118.445 118.700 -0.073 0.000 2.289 123 N HA -0.158 4.581 4.740 -0.001 0.000 0.184 123 N C 1.782 177.242 175.510 -0.082 0.000 1.016 123 N CA 1.520 54.529 53.050 -0.068 0.000 0.872 123 N CB -0.633 37.826 38.487 -0.046 0.000 0.973 123 N HN 0.400 nan 8.380 nan 0.000 0.433 124 A N 0.346 123.110 122.820 -0.093 0.000 1.902 124 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 124 A C 2.098 179.605 177.584 -0.129 0.000 1.181 124 A CA 1.213 53.192 52.037 -0.097 0.000 0.623 124 A CB -0.631 18.314 19.000 -0.093 0.000 0.818 124 A HN 0.411 nan 8.150 nan 0.000 0.443 125 I N 0.102 120.558 120.570 -0.191 0.000 2.500 125 I HA -0.148 4.022 4.170 -0.001 0.000 0.252 125 I C 2.592 178.596 176.117 -0.188 0.000 1.142 125 I CA 1.523 62.674 61.300 -0.249 0.000 1.451 125 I CB -0.523 37.196 38.000 -0.467 0.000 1.093 125 I HN 0.479 nan 8.210 nan 0.000 0.430 126 T N -1.622 112.840 114.554 -0.153 0.000 3.035 126 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 126 T C 1.718 176.369 174.700 -0.083 0.000 1.109 126 T CA 0.689 62.721 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 1.525 121.879 120.400 -0.076 0.000 2.147 127 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 127 K C 1.553 178.128 176.600 -0.040 0.000 1.049 127 K CA 1.418 57.674 56.287 -0.051 0.000 0.936 127 K CB -0.411 32.060 32.500 -0.048 0.000 0.722 127 K HN 0.695 nan 8.250 nan 0.000 0.446 128 T N -0.883 113.641 114.554 -0.049 0.000 2.865 128 T HA 0.103 4.453 4.350 -0.001 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 0.686 69.536 68.868 -0.029 0.000 1.387 128 T HN 0.175 nan 8.240 nan 0.000 0.557 129 T N -0.409 114.156 114.554 0.019 0.000 2.766 129 T HA 0.175 4.525 4.350 -0.001 0.000 0.295 129 T C 1.205 175.907 174.700 0.003 0.000 1.024 129 T CA -0.738 61.388 62.100 0.043 0.000 1.018 129 T CB 0.061 68.995 68.868 0.111 0.000 1.002 129 T HN 0.525 nan 8.240 nan 0.000 0.532 130 N N -0.195 118.512 118.700 0.012 0.000 2.289 130 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 130 N C 1.307 176.677 175.510 -0.235 0.000 1.016 130 N CA 0.766 53.762 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 2.025 121.839 119.950 -0.226 0.000 2.134 131 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 131 F C 2.234 177.894 175.800 -0.232 0.000 1.097 131 F CA 1.184 59.017 58.000 -0.278 0.000 1.264 131 F CB -0.407 38.603 39.000 0.017 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 -0.093 4.226 4.320 -0.001 0.000 0.217 132 A C 2.237 179.625 177.584 -0.327 0.000 1.175 132 A CA 1.879 53.680 52.037 -0.393 0.000 0.627 132 A CB -1.204 17.694 19.000 -0.171 0.000 0.815 132 A HN 0.519 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 -0.001 0.000 0.245 133 I C 2.057 177.994 176.117 -0.301 0.000 1.104 133 I CA 0.667 61.822 61.300 -0.243 0.000 1.397 133 I CB -0.270 37.588 38.000 -0.238 0.000 1.072 133 I HN 0.194 nan 8.210 nan 0.000 0.417 134 I N 0.813 121.057 120.570 -0.543 0.000 2.252 134 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 134 I C 2.195 177.921 176.117 -0.652 0.000 1.102 134 I CA 1.698 62.554 61.300 -0.739 0.000 1.385 134 I CB -1.165 36.074 38.000 -1.269 0.000 1.064 134 I HN 0.273 nan 8.210 nan 0.000 0.414 135 D N -0.157 119.884 120.400 -0.598 0.000 2.219 135 D HA -0.249 4.390 4.640 -0.001 0.000 0.205 135 D C 2.141 178.321 176.300 -0.200 0.000 0.970 135 D CA 0.981 54.743 54.000 -0.396 0.000 0.851 135 D CB -0.019 40.484 40.800 -0.495 0.000 0.943 135 D HN 0.371 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 -0.003 4.547 4.550 -0.001 0.000 0.291 136 Y C 1.844 177.641 175.900 -0.172 0.000 1.122 136 Y CA 0.965 58.948 58.100 -0.195 0.000 1.128 136 Y CB -0.498 37.853 38.460 -0.181 0.000 1.005 136 Y HN -0.071 nan 8.280 nan 0.000 0.509 137 L N 0.439 121.519 121.223 -0.239 0.000 2.079 137 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 137 L C 0.350 177.067 176.870 -0.255 0.000 1.081 137 L CA 1.393 56.067 54.840 -0.278 0.000 0.752 137 L CB -0.552 41.429 42.059 -0.130 0.000 0.896 137 L HN 0.181 nan 8.230 nan 0.000 0.433 138 I N 0.019 120.460 120.570 -0.214 0.000 2.282 138 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 138 I C -0.771 175.296 176.117 -0.084 0.000 1.090 138 I CA 0.098 61.327 61.300 -0.118 0.000 1.231 138 I CB 0.539 38.484 38.000 -0.092 0.000 1.434 138 I HN -0.005 nan 8.210 nan 0.000 0.487 139 D N 7.489 127.828 120.400 -0.102 0.000 2.738 139 D HA 0.299 4.939 4.640 -0.001 0.000 0.218 139 D C -2.225 174.021 176.300 -0.089 0.000 1.345 139 D CA -1.315 52.636 54.000 -0.081 0.000 0.943 139 D CB 2.487 43.207 40.800 -0.133 0.000 1.514 139 D HN 0.060 nan 8.370 nan 0.000 0.585 140 P HA -0.003 nan 4.420 nan 0.000 0.237 140 P C 0.289 177.550 177.300 -0.066 0.000 1.178 140 P CA 0.363 63.412 63.100 -0.085 0.000 0.766 140 P CB 0.338 31.960 31.700 -0.129 0.000 0.876 141 N N 0.057 118.721 118.700 -0.060 0.000 2.461 141 N HA 0.021 4.761 4.740 -0.001 0.000 0.188 141 N C 1.267 176.740 175.510 -0.062 0.000 1.134 141 N CA 0.607 53.629 53.050 -0.047 0.000 0.878 141 N CB 0.398 38.866 38.487 -0.033 0.000 0.972 141 N HN 0.373 nan 8.380 nan 0.000 0.456 142 K N -0.216 120.126 120.400 -0.095 0.000 2.485 142 K HA 0.144 4.464 4.320 -0.001 0.000 0.200 142 K C 0.033 176.562 176.600 -0.117 0.000 1.344 142 K CA -0.401 55.816 56.287 -0.117 0.000 0.948 142 K CB 0.318 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 4.694 4.740 -0.001 0.000 0.237 143 N C 0.481 175.934 175.510 -0.095 0.000 1.258 143 N CA 0.347 53.317 53.050 -0.133 0.000 0.866 143 N CB 0.285 38.690 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 4.690 4.740 -0.001 0.000 0.182 144 N C 0.158 175.627 175.510 -0.067 0.000 1.018 144 N CA 0.791 53.792 53.050 -0.081 0.000 0.876 144 N CB 0.340 38.769 38.487 -0.096 0.000 0.972 144 N HN 0.383 nan 8.380 nan 0.000 0.434 145 L N 0.531 121.695 121.223 -0.098 0.000 2.333 145 L HA 0.381 4.720 4.340 -0.001 0.000 0.269 145 L C -0.199 176.697 176.870 0.043 0.000 1.010 145 L CA -0.935 53.876 54.840 -0.047 0.000 0.818 145 L CB 2.045 43.923 42.059 -0.302 0.000 1.306 145 L HN -0.078 nan 8.230 nan 0.000 0.430 146 M N 2.130 121.817 119.600 0.145 0.000 2.238 146 M HA 0.297 4.776 4.480 -0.001 0.000 0.347 146 M C -0.410 175.854 176.300 -0.061 0.000 1.173 146 M CA 0.248 55.534 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 3.415 118.949 115.700 -0.276 0.000 2.546 147 S HA 0.487 4.956 4.470 -0.001 0.000 0.272 147 S C -0.510 173.860 174.600 -0.384 0.000 1.140 147 S CA -0.811 57.257 58.200 -0.219 0.000 0.920 147 S CB 0.632 63.839 63.200 0.011 0.000 1.083 147 S HN 0.693 nan 8.310 nan 0.000 0.476 148 Y N 2.349 122.577 120.300 -0.120 0.000 2.396 148 Y HA 0.576 5.125 4.550 -0.001 0.000 0.292 148 Y C 1.593 177.549 175.900 0.092 0.000 1.128 148 Y CA 0.700 58.747 58.100 -0.089 0.000 1.194 148 Y CB 0.256 38.548 38.460 -0.280 0.000 1.124 148 Y HN 1.050 nan 8.280 nan 0.000 0.543 149 G N -1.265 107.750 108.800 0.357 0.000 2.600 149 G HA2 0.501 4.460 3.960 -0.001 0.000 0.293 149 G HA3 0.501 4.460 3.960 -0.001 0.000 0.293 149 G C -2.225 172.907 174.900 0.388 0.000 1.408 149 G CA -0.729 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 -1.526 118.890 120.300 0.192 0.000 2.479 150 Y HA 0.762 5.311 4.550 -0.001 0.000 0.338 150 Y C -1.768 174.282 175.900 0.250 0.000 1.055 150 Y CA -2.214 55.958 58.100 0.119 0.000 1.023 150 Y CB 1.276 39.939 38.460 0.338 0.000 1.287 150 Y HN 0.416 nan 8.280 nan 0.000 0.447 151 F N 5.037 125.252 119.950 0.441 0.000 2.427 151 F HA 0.766 5.292 4.527 -0.001 0.000 0.346 151 F C -0.573 175.566 175.800 0.566 0.000 1.120 151 F CA -1.822 56.369 58.000 0.319 0.000 1.033 151 F CB 1.125 40.199 39.000 0.124 0.000 1.126 151 F HN 0.589 nan 8.300 nan 0.000 0.462 152 F N 0.411 120.669 119.950 0.513 0.000 2.645 152 F HA 0.562 5.088 4.527 -0.001 0.000 0.310 152 F C -1.100 174.845 175.800 0.243 0.000 1.102 152 F CA -1.297 56.956 58.000 0.422 0.000 0.952 152 F CB 1.480 40.785 39.000 0.508 0.000 1.326 152 F HN 0.346 nan 8.300 nan 0.000 0.456 153 N N 1.663 120.404 118.700 0.069 0.000 2.411 153 N HA 0.180 4.919 4.740 -0.001 0.000 0.259 153 N C 0.450 175.769 175.510 -0.319 0.000 1.103 153 N CA 0.229 52.937 53.050 -0.571 0.000 0.954 153 N CB 1.548 39.578 38.487 -0.762 0.000 1.085 153 N HN 0.747 nan 8.380 nan 0.000 0.485 154 S N 1.813 117.294 115.700 -0.364 0.000 2.383 154 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 154 S C 1.935 176.516 174.600 -0.032 0.000 1.030 154 S CA 1.615 59.807 58.200 -0.014 0.000 1.002 154 S CB -0.206 63.086 63.200 0.153 0.000 0.829 154 S HN 0.832 nan 8.310 nan 0.000 0.467 155 S N 2.835 118.371 115.700 -0.273 0.000 2.368 155 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 155 S C 2.013 176.481 174.600 -0.219 0.000 1.029 155 S CA 1.247 59.316 58.200 -0.218 0.000 0.988 155 S CB -0.957 62.062 63.200 -0.303 0.000 0.838 155 S HN 0.720 nan 8.310 nan 0.000 0.462 156 I N -2.591 117.758 120.570 -0.368 0.000 2.394 156 I HA 0.128 4.298 4.170 -0.001 0.000 0.251 156 I C 1.410 177.267 176.117 -0.433 0.000 1.136 156 I CA 1.238 62.262 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 0.121 nan 8.210 nan 0.000 0.425 157 F N 1.412 121.335 119.950 -0.046 0.000 2.664 157 F HA 0.514 5.041 4.527 -0.001 0.000 0.303 157 F C 2.381 178.196 175.800 0.025 0.000 1.092 157 F CA 0.037 58.017 58.000 -0.034 0.000 1.305 157 F CB -0.320 38.613 39.000 -0.113 0.000 1.054 157 F HN 0.028 nan 8.300 nan 0.000 0.565 158 A N 0.483 123.387 122.820 0.140 0.000 1.930 158 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 158 A C 1.980 179.610 177.584 0.078 0.000 1.175 158 A CA 1.051 53.150 52.037 0.103 0.000 0.627 158 A CB -1.206 17.824 19.000 0.050 0.000 0.815 158 A HN 0.305 nan 8.150 nan 0.000 0.443 159 G N -0.288 108.543 108.800 0.052 0.000 2.614 159 G HA2 0.329 4.288 3.960 -0.001 0.000 0.239 159 G HA3 0.329 4.288 3.960 -0.001 0.000 0.239 159 G C 0.091 175.017 174.900 0.044 0.000 1.240 159 G CA -0.468 44.654 45.100 0.037 0.000 0.842 159 G HN 0.290 nan 8.290 nan 0.000 0.584 160 K N 0.648 121.065 120.400 0.029 0.000 2.401 160 K HA 0.330 4.649 4.320 -0.001 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 33.243 32.500 0.014 0.000 0.933 160 K HN 0.552 nan 8.250 nan 0.000 0.477 161 A N 2.997 125.817 122.820 0.000 0.000 2.448 161 A HA 0.091 4.411 4.320 -0.001 0.000 0.239 161 A C 0.223 177.798 177.584 -0.015 0.000 1.080 161 A CA 0.109 52.136 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 0.156 114.699 114.554 -0.018 0.000 2.930 162 T HA 0.421 4.770 4.350 -0.001 0.000 0.306 162 T C 0.355 175.044 174.700 -0.019 0.000 1.045 162 T CA -0.055 62.037 62.100 -0.013 0.000 1.134 162 T CB -0.168 68.694 68.868 -0.009 0.000 0.961 162 T HN 0.868 nan 8.240 nan 0.000 0.545 163 I N 0.122 120.685 120.570 -0.013 0.000 2.533 163 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 163 I C 0.068 176.176 176.117 -0.015 0.000 1.109 163 I CA -0.776 60.515 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 4.901 123.589 118.700 -0.020 0.000 2.508 164 N HA 0.183 4.923 4.740 -0.001 0.000 0.264 164 N C -0.476 175.027 175.510 -0.011 0.000 1.216 164 N CA -0.357 52.681 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 1.195 121.691 120.500 -0.007 0.000 2.347 165 R HA 0.262 4.601 4.340 -0.001 0.000 0.304 165 R C -0.020 176.280 176.300 -0.001 0.000 1.072 165 R CA -0.437 55.662 56.100 -0.001 0.000 0.980 165 R CB 0.338 30.639 30.300 0.002 0.000 0.986 165 R HN 0.574 nan 8.270 nan 0.000 0.448 166 K N 2.106 122.507 120.400 0.002 0.000 3.495 166 K HA -0.322 3.998 4.320 -0.001 0.000 0.315 166 K C 0.276 176.874 176.600 -0.003 0.000 1.301 166 K CA 1.069 57.357 56.287 0.003 0.000 0.985 166 K CB -1.523 30.981 32.500 0.006 0.000 1.244 166 K HN 1.076 nan 8.250 nan 0.000 0.433 167 A N 0.016 122.831 122.820 -0.008 0.000 2.783 167 A HA -0.300 4.020 4.320 -0.001 0.000 0.292 167 A C 0.333 177.908 177.584 -0.016 0.000 1.495 167 A CA 2.030 54.058 52.037 -0.015 0.000 0.787 167 A CB -1.422 17.569 19.000 -0.014 0.000 1.017 167 A HN 0.549 nan 8.150 nan 0.000 0.516 168 E N -0.564 119.628 120.200 -0.014 0.000 2.849 168 E HA 0.461 4.810 4.350 -0.001 0.000 0.257 168 E C 0.251 176.840 176.600 -0.018 0.000 1.306 168 E CA -0.253 56.139 56.400 -0.012 0.000 1.058 168 E CB 0.386 30.082 29.700 -0.006 0.000 1.249 168 E HN 0.332 nan 8.360 nan 0.000 0.638 169 T N 1.269 115.815 114.554 -0.014 0.000 2.729 169 T HA 0.253 4.602 4.350 -0.001 0.000 0.296 169 T C -0.567 174.130 174.700 -0.006 0.000 0.928 169 T CA -0.298 61.793 62.100 -0.015 0.000 1.045 169 T CB 0.522 69.384 68.868 -0.010 0.000 0.902 169 T HN 0.208 nan 8.240 nan 0.000 0.500 170 S N 2.333 118.028 115.700 -0.007 0.000 2.593 170 S HA 0.587 5.056 4.470 -0.001 0.000 0.297 170 S C 0.465 175.077 174.600 0.021 0.000 1.112 170 S CA -1.053 57.150 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 1.268 116.994 115.700 0.042 0.000 2.603 171 S HA 0.495 4.964 4.470 -0.001 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 0.734 63.988 63.200 0.090 0.000 0.926 171 S HN 0.849 nan 8.310 nan 0.000 0.539 172 A N 0.547 123.419 122.820 0.087 0.000 1.972 172 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 172 A C 2.007 179.678 177.584 0.144 0.000 1.169 172 A CA 2.024 54.108 52.037 0.079 0.000 0.635 172 A CB -1.445 17.569 19.000 0.022 0.000 0.810 172 A HN 1.117 nan 8.150 nan 0.000 0.446 173 H N 0.169 119.312 119.070 0.122 0.000 2.299 173 H HA -0.096 4.460 4.556 -0.001 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 -0.092 120.316 120.400 0.012 0.000 2.117 174 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 174 D C 2.470 178.740 176.300 -0.051 0.000 0.987 174 D CA 1.853 55.815 54.000 -0.064 0.000 0.829 174 D CB -0.385 40.428 40.800 0.022 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.952 118.949 119.914 -0.021 0.000 2.379 175 V HA -0.068 4.052 4.120 -0.001 0.000 0.245 175 V C 2.266 178.299 176.094 -0.102 0.000 1.044 175 V CA 1.525 63.792 62.300 -0.054 0.000 1.036 175 V CB -1.107 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 0.313 123.088 122.820 -0.075 0.000 1.883 176 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 176 A C 2.383 179.933 177.584 -0.058 0.000 1.186 176 A CA 2.251 54.161 52.037 -0.212 0.000 0.624 176 A CB -0.704 18.392 19.000 0.159 0.000 0.822 176 A HN 0.542 nan 8.150 nan 0.000 0.444 177 K N -0.933 119.572 120.400 0.174 0.000 2.063 177 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 177 K C 2.381 179.052 176.600 0.118 0.000 1.048 177 K CA 1.601 57.993 56.287 0.176 0.000 0.928 177 K CB -0.201 32.228 32.500 -0.118 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.625 121.136 120.500 0.018 0.000 2.075 178 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 178 R C 2.307 178.617 176.300 0.017 0.000 1.126 178 R CA 1.030 57.138 56.100 0.014 0.000 0.963 178 R CB -0.101 30.188 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 -0.060 0.000 2.193 179 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 179 I C 1.583 177.737 176.117 0.062 0.000 1.084 179 I CA 1.015 62.265 61.300 -0.082 0.000 1.365 179 I CB -0.216 37.632 38.000 -0.253 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.820 120.897 119.950 0.212 0.000 2.307 180 F HA -0.173 4.353 4.527 -0.001 0.000 0.301 180 F C 2.667 178.561 175.800 0.158 0.000 1.076 180 F CA 0.881 59.030 58.000 0.249 0.000 1.383 180 F CB -1.209 38.022 39.000 0.385 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.597 115.289 115.700 0.310 0.000 2.377 181 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 181 S C 2.007 176.673 174.600 0.109 0.000 1.030 181 S CA 0.958 59.299 58.200 0.235 0.000 0.970 181 S CB -0.071 63.249 63.200 0.200 0.000 0.830 181 S HN 0.170 nan 8.310 nan 0.000 0.473 182 K N 1.658 122.106 120.400 0.080 0.000 2.044 182 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 182 K C 1.939 178.539 176.600 -0.001 0.000 1.049 182 K CA 1.155 57.463 56.287 0.036 0.000 0.945 182 K CB -0.432 32.087 32.500 0.032 0.000 0.724 182 K HN 0.307 nan 8.250 nan 0.000 0.440 183 V N -1.229 118.694 119.914 0.015 0.000 2.970 183 V HA -0.037 4.082 4.120 -0.001 0.000 0.260 183 V C 0.138 176.156 176.094 -0.126 0.000 1.100 183 V CA 0.815 63.085 62.300 -0.049 0.000 1.122 183 V CB -0.882 30.909 31.823 -0.055 0.000 0.721 183 V HN 0.492 nan 8.190 nan 0.000 0.483 184 Q N -0.782 118.869 119.800 -0.249 0.000 2.463 184 Q HA -0.207 4.132 4.340 -0.001 0.000 0.299 184 Q C -0.619 174.940 176.000 -0.735 0.000 1.353 184 Q CA 0.876 56.196 55.803 -0.804 0.000 0.828 184 Q CB -1.598 26.835 28.738 -0.509 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 -0.499 0.000 2.626 185 F HA 0.542 5.068 4.527 -0.001 0.000 0.311 185 F C -0.814 174.935 175.800 -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 -0.102 0.000 1.322 185 F HN -0.136 nan 8.300 nan 0.000 0.461 186 Q N 3.729 123.316 119.800 -0.355 0.000 2.359 186 Q HA 0.423 4.763 4.340 -0.001 0.000 0.274 186 Q C -2.777 172.977 176.000 -0.410 0.000 1.074 186 Q CA -2.017 53.578 55.803 -0.347 0.000 0.810 186 Q CB 2.699 31.399 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 -0.792 176.263 177.300 -0.409 0.000 1.261 187 P CA -0.272 62.399 63.100 -0.715 0.000 0.821 187 P CB 0.973 31.800 31.700 -1.454 0.000 1.013 188 T N -1.603 112.750 114.554 -0.335 0.000 2.841 188 T HA 0.474 4.823 4.350 -0.001 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 0.332 69.147 68.868 -0.089 0.000 0.962 188 T HN 0.180 nan 8.240 nan 0.000 0.438 189 T N 2.971 117.480 114.554 -0.076 0.000 2.806 189 T HA 0.627 4.976 4.350 -0.001 0.000 0.290 189 T C -0.069 174.595 174.700 -0.060 0.000 0.966 189 T CA -0.455 61.611 62.100 -0.057 0.000 1.060 189 T CB 1.332 70.210 68.868 0.017 0.000 0.927 189 T HN 0.865 nan 8.240 nan 0.000 0.485 190 T N 2.938 117.469 114.554 -0.037 0.000 2.952 190 T HA 0.597 4.946 4.350 -0.001 0.000 0.305 190 T C -0.892 173.817 174.700 0.015 0.000 1.064 190 T CA -0.674 61.436 62.100 0.017 0.000 1.008 190 T CB 0.534 69.455 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 0.467 4.636 4.170 -0.001 0.000 0.291 191 I C 0.110 176.262 176.117 0.057 0.000 1.006 191 I CA -0.422 60.847 61.300 -0.051 0.000 1.265 191 I CB 1.168 39.111 38.000 -0.096 0.000 1.387 191 I HN 0.422 nan 8.210 nan 0.000 0.475 192 Q N 4.196 124.049 119.800 0.089 0.000 2.377 192 Q HA 0.226 4.566 4.340 -0.001 0.000 0.279 192 Q C -1.100 175.009 176.000 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 0.639 nan 8.270 nan 0.000 0.404 193 H N 0.818 119.937 119.070 0.081 0.000 2.928 193 H HA 0.377 4.932 4.556 -0.001 0.000 0.338 193 H C -0.269 175.123 175.328 0.107 0.000 1.047 193 H CA 0.663 56.736 56.048 0.041 0.000 1.435 193 H CB 0.748 30.526 29.762 0.025 0.000 1.428 193 H HN 0.692 nan 8.280 nan 0.000 0.590 194 A N 6.644 129.146 122.820 -0.530 0.000 2.587 194 A HA 0.033 4.352 4.320 -0.001 0.000 0.235 194 A C -1.104 176.223 177.584 -0.429 0.000 1.044 194 A CA -0.364 51.466 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 1.543 64.559 63.100 -0.140 0.000 0.868 195 P CB -0.486 31.135 31.700 -0.132 0.000 0.788 196 S N 0.085 115.736 115.700 -0.082 0.000 2.531 196 S HA 0.103 4.572 4.470 -0.001 0.000 0.279 196 S C 1.107 175.716 174.600 0.016 0.000 1.305 196 S CA -0.481 57.703 58.200 -0.026 0.000 1.058 196 S CB 0.877 64.072 63.200 -0.009 0.000 0.899 196 S HN 0.105 nan 8.310 nan 0.000 0.493 197 E N 1.727 121.964 120.200 0.063 0.000 2.204 197 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 197 E C 2.038 178.707 176.600 0.115 0.000 0.989 197 E CA 1.500 57.973 56.400 0.122 0.000 0.824 197 E CB -0.324 29.425 29.700 0.082 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.497 114.104 114.554 0.078 0.000 2.777 198 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 198 T C 1.081 175.848 174.700 0.110 0.000 1.040 198 T CA 0.791 62.937 62.100 0.076 0.000 1.141 198 T CB -0.204 68.695 68.868 0.051 0.000 0.868 198 T HN -0.115 nan 8.240 nan 0.000 0.444 199 D N 3.768 124.232 120.400 0.107 0.000 2.346 199 D HA 0.180 4.819 4.640 -0.001 0.000 0.260 199 D C -1.687 174.721 176.300 0.181 0.000 1.252 199 D CA -2.356 51.723 54.000 0.132 0.000 0.895 199 D CB 1.560 42.390 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 0.091 177.488 177.300 0.163 0.000 1.268 200 P CA -0.098 63.148 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 0.762 121.253 120.500 -0.016 0.000 2.734 201 R HA 0.173 4.512 4.340 -0.001 0.000 0.266 201 R C 0.369 176.597 176.300 -0.121 0.000 1.044 201 R CA -0.007 55.959 56.100 -0.223 0.000 1.128 201 R CB -0.085 29.937 30.300 -0.464 0.000 1.010 201 R HN -0.005 nan 8.270 nan 0.000 0.461 202 N N 2.134 120.705 118.700 -0.214 0.000 2.424 202 N HA 0.311 5.050 4.740 -0.001 0.000 0.271 202 N C -1.407 173.814 175.510 -0.482 0.000 0.985 202 N CA -0.313 52.614 53.050 -0.204 0.000 0.921 202 N CB 0.728 39.131 38.487 -0.140 0.000 1.149 202 N HN 0.367 nan 8.380 nan 0.000 0.492 203 L N 1.782 122.693 121.223 -0.520 0.000 2.323 203 L HA 0.601 4.940 4.340 -0.001 0.000 0.265 203 L C -0.572 175.788 176.870 -0.850 0.000 1.012 203 L CA -1.179 53.116 54.840 -0.909 0.000 0.820 203 L CB 2.068 43.477 42.059 -1.082 0.000 1.334 203 L HN 0.326 nan 8.230 nan 0.000 0.427 204 L N 1.398 122.182 121.223 -0.732 0.000 2.296 204 L HA 0.627 4.966 4.340 -0.001 0.000 0.286 204 L C -1.563 174.938 176.870 -0.616 0.000 1.023 204 L CA -0.012 54.500 54.840 -0.546 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 5.209 125.085 119.950 -0.124 0.000 2.556 205 F HA 0.513 5.040 4.527 -0.001 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 1.500 40.154 39.000 -0.576 0.000 1.190 205 F HN 0.090 nan 8.300 nan 0.000 0.448 206 I N 2.553 123.128 120.570 0.009 0.000 2.395 206 I HA 0.213 4.383 4.170 -0.001 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 -0.104 0.000 1.350 206 I CB 0.744 38.745 38.000 0.001 0.000 1.409 206 I HN 0.550 nan 8.210 nan 0.000 0.507 207 N N 5.593 124.090 118.700 -0.340 0.000 2.419 207 N HA 0.375 5.114 4.740 -0.001 0.000 0.277 207 N C -0.713 174.648 175.510 -0.248 0.000 1.006 207 N CA -0.240 52.724 53.050 -0.144 0.000 0.923 207 N CB 1.340 39.859 38.487 0.053 0.000 1.140 207 N HN 0.326 nan 8.380 nan 0.000 0.488 208 F N 0.637 120.786 119.950 0.332 0.000 2.835 208 F HA 0.448 4.975 4.527 -0.001 0.000 0.342 208 F C 0.557 176.398 175.800 0.067 0.000 1.202 208 F CA -0.525 57.650 58.000 0.292 0.000 1.240 208 F CB 0.503 39.735 39.000 0.386 0.000 1.005 208 F HN 0.302 nan 8.300 nan 0.000 0.507 209 A N 0.272 123.346 122.820 0.424 0.000 2.354 209 A HA 0.885 5.205 4.320 -0.001 0.000 0.321 209 A C -0.103 177.736 177.584 0.425 0.000 1.125 209 A CA -0.413 51.822 52.037 0.329 0.000 0.799 209 A CB 1.160 20.370 19.000 0.349 0.000 1.293 209 A HN 0.188 nan 8.150 nan 0.000 0.452 210 S N -0.302 115.576 115.700 0.296 0.000 2.667 210 S HA 0.498 4.968 4.470 -0.001 0.000 0.292 210 S C 0.785 175.490 174.600 0.174 0.000 1.126 210 S CA -0.376 57.981 58.200 0.262 0.000 0.881 210 S CB 1.452 64.829 63.200 0.294 0.000 1.132 210 S HN 0.944 nan 8.310 nan 0.000 0.492 211 R N 0.488 121.065 120.500 0.129 0.000 2.152 211 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 211 R C -0.447 175.920 176.300 0.111 0.000 1.117 211 R CA 0.959 57.115 56.100 0.094 0.000 0.981 211 R CB -0.630 29.706 30.300 0.059 0.000 0.870 211 R HN 0.459 nan 8.270 nan 0.000 0.451 212 N N -0.022 118.757 118.700 0.130 0.000 2.354 212 N HA 0.012 4.751 4.740 -0.001 0.000 0.287 212 N C -0.562 175.050 175.510 0.170 0.000 1.016 212 N CA -0.638 52.498 53.050 0.142 0.000 0.871 212 N CB 1.167 39.721 38.487 0.112 0.000 1.299 212 N HN 0.195 nan 8.380 nan 0.000 0.482 213 W N 3.106 124.421 121.300 0.025 0.000 2.379 213 W HA 0.032 4.692 4.660 -0.001 0.000 0.307 213 W C -0.702 175.823 176.519 0.010 0.000 1.200 213 W CA 0.997 58.348 57.345 0.010 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 0.148 4.887 4.740 -0.001 0.000 0.235 214 N C -0.533 175.001 175.510 0.039 0.000 1.069 214 N CA -0.056 53.024 53.050 0.050 0.000 0.946 214 N CB 0.369 38.934 38.487 0.131 0.000 1.212 214 N HN 0.009 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 0.003 4.342 4.340 -0.001 0.000 0.281 215 R C 0.060 176.386 176.300 0.042 0.000 0.988 215 R CA 0.616 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 2.238 122.674 120.400 0.061 0.000 2.203 216 K HA 0.312 4.631 4.320 -0.001 0.000 0.251 216 K C -0.224 176.417 176.600 0.069 0.000 0.944 216 K CA -0.829 55.494 56.287 0.061 0.000 0.829 216 K CB 1.975 34.513 32.500 0.063 0.000 1.125 216 K HN 0.328 nan 8.250 nan 0.000 0.430 217 R N 2.782 123.321 120.500 0.065 0.000 2.254 217 R HA 0.331 4.671 4.340 -0.001 0.000 0.318 217 R C -0.814 175.530 176.300 0.072 0.000 1.031 217 R CA -0.322 55.823 56.100 0.074 0.000 0.905 217 R CB 0.331 30.672 30.300 0.068 0.000 1.050 217 R HN 0.542 nan 8.270 nan 0.000 0.456 218 I N 2.003 122.621 120.570 0.079 0.000 2.498 218 I HA 0.250 4.419 4.170 -0.001 0.000 0.301 218 I C 0.298 176.454 176.117 0.064 0.000 0.984 218 I CA -0.611 60.731 61.300 0.069 0.000 1.204 218 I CB 2.128 40.168 38.000 0.068 0.000 1.362 218 I HN 0.453 nan 8.210 nan 0.000 0.471 219 T N 3.691 118.285 114.554 0.066 0.000 2.809 219 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 219 T C -0.566 174.188 174.700 0.091 0.000 1.015 219 T CA -0.233 61.916 62.100 0.081 0.000 0.954 219 T CB 0.618 69.554 68.868 0.113 0.000 0.950 219 T HN 0.790 nan 8.240 nan 0.000 0.450 220 T N 3.512 118.106 114.554 0.067 0.000 2.864 220 T HA 0.663 5.013 4.350 -0.001 0.000 0.289 220 T C -1.206 173.543 174.700 0.082 0.000 1.082 220 T CA -0.860 61.269 62.100 0.048 0.000 1.009 220 T CB 1.557 70.415 68.868 -0.016 0.000 1.234 220 T HN 0.621 nan 8.240 nan 0.000 0.526 221 R N 1.557 122.081 120.500 0.039 0.000 2.599 221 R HA 0.722 5.061 4.340 -0.001 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 1.557 31.892 30.300 0.058 0.000 1.171 221 R HN 0.449 nan 8.270 nan 0.000 0.450 222 V N 4.363 124.220 119.914 -0.095 0.000 2.378 222 V HA 0.186 4.305 4.120 -0.001 0.000 0.288 222 V C -0.058 176.061 176.094 0.042 0.000 1.016 222 V CA -0.700 61.467 62.300 -0.221 0.000 0.840 222 V CB 1.428 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 2.545 122.964 120.400 0.031 0.000 2.312 223 D HA 0.164 4.803 4.640 -0.001 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 2.524 123.200 120.570 0.176 0.000 2.454 224 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 224 I C 2.280 178.466 176.117 0.115 0.000 1.156 224 I CA 1.461 62.876 61.300 0.191 0.000 1.433 224 I CB -0.207 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 -0.151 4.168 4.320 -0.001 0.000 0.200 225 K C 1.630 178.264 176.600 0.057 0.000 1.046 225 K CA 1.322 57.641 56.287 0.054 0.000 0.952 225 K CB -0.443 32.079 32.500 0.037 0.000 0.753 225 K HN 0.430 nan 8.250 nan 0.000 0.466 226 Q N 0.887 120.728 119.800 0.070 0.000 2.415 226 Q HA 0.111 4.451 4.340 -0.001 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 0.259 29.052 28.738 0.091 0.000 1.026 226 Q HN 0.309 nan 8.270 nan 0.000 0.510 227 S N -0.003 115.744 115.700 0.077 0.000 3.697 227 S HA -0.110 4.359 4.470 -0.001 0.000 0.388 227 S C -0.045 174.596 174.600 0.068 0.000 0.941 227 S CA 0.034 58.275 58.200 0.067 0.000 1.247 227 S CB -1.555 61.672 63.200 0.046 0.000 0.904 227 S HN 0.268 nan 8.310 nan 0.000 0.518 228 V N 1.681 121.630 119.914 0.058 0.000 2.521 228 V HA 0.242 4.361 4.120 -0.001 0.000 0.286 228 V C 0.996 177.101 176.094 0.018 0.000 1.034 228 V CA 0.029 62.321 62.300 -0.014 0.000 1.045 228 V CB 1.152 32.788 31.823 -0.311 0.000 0.974 228 V HN 0.560 nan 8.190 nan 0.000 0.480 229 T N 7.114 121.681 114.554 0.022 0.000 2.853 229 T HA 0.396 4.745 4.350 -0.001 0.000 0.317 229 T C -0.183 174.530 174.700 0.023 0.000 1.059 229 T CA -0.150 61.976 62.100 0.043 0.000 0.954 229 T CB 0.365 69.272 68.868 0.065 0.000 0.994 229 T HN 0.670 nan 8.240 nan 0.000 0.479 230 M N 5.756 125.372 119.600 0.027 0.000 2.108 230 M HA 0.331 4.810 4.480 -0.001 0.000 0.354 230 M C -0.852 175.466 176.300 0.029 0.000 1.229 230 M CA -0.251 55.056 55.300 0.012 0.000 1.081 230 M CB 0.299 32.938 32.600 0.065 0.000 1.606 230 M HN 0.629 nan 8.290 nan 0.000 0.467 231 D N 3.079 123.487 120.400 0.014 0.000 2.610 231 D HA 0.476 5.115 4.640 -0.001 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 1.720 42.534 40.800 0.023 0.000 1.430 231 D HN 0.526 nan 8.370 nan 0.000 0.467 232 T N -2.706 111.853 114.554 0.007 0.000 2.807 232 T HA 0.604 4.953 4.350 -0.001 0.000 0.279 232 T C -0.390 174.307 174.700 -0.004 0.000 0.993 232 T CA -0.786 61.318 62.100 0.005 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 1.722 121.920 120.200 -0.003 0.000 2.244 233 E HA 0.580 4.929 4.350 -0.001 0.000 0.266 233 E C -0.891 175.710 176.600 0.002 0.000 0.914 233 E CA -0.957 55.440 56.400 -0.006 0.000 0.794 233 E CB 1.709 31.412 29.700 0.006 0.000 1.210 233 E HN 0.851 nan 8.360 nan 0.000 0.414 234 T N 1.455 116.007 114.554 -0.003 0.000 2.791 234 T HA 0.390 4.740 4.350 -0.001 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 0.613 69.479 68.868 -0.003 0.000 0.938 234 T HN 0.459 nan 8.240 nan 0.000 0.444 235 I N 2.122 122.707 120.570 0.025 0.000 2.162 235 I HA 0.011 4.180 4.170 -0.001 0.000 0.238 235 I C 0.700 176.831 176.117 0.022 0.000 1.076 235 I CA 0.561 61.883 61.300 0.036 0.000 1.353 235 I CB -0.030 38.003 38.000 0.054 0.000 1.063 235 I HN 0.425 nan 8.210 nan 0.000 0.408 236 V N 1.319 121.245 119.914 0.019 0.000 2.617 236 V HA 0.190 4.309 4.120 -0.001 0.000 0.298 236 V C -0.709 175.391 176.094 0.010 0.000 1.048 236 V CA -0.790 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 4.541 124.947 120.400 0.009 0.000 2.313 237 D HA 0.465 5.104 4.640 -0.001 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 0.972 41.778 40.800 0.010 0.000 1.082 237 D HN 0.456 nan 8.370 nan 0.000 0.480 238 R N 1.159 121.668 120.500 0.015 0.000 2.698 238 R HA 0.361 4.700 4.340 -0.001 0.000 0.275 238 R C -0.485 175.830 176.300 0.025 0.000 1.001 238 R CA -0.863 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 0.937 116.663 115.700 0.044 0.000 2.560 239 S HA 0.099 4.569 4.470 -0.001 0.000 0.284 239 S C 1.039 175.662 174.600 0.038 0.000 1.327 239 S CA 0.013 58.258 58.200 0.075 0.000 1.055 239 S CB 1.157 64.431 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 -0.001 0.000 0.217 240 A C -0.307 177.034 177.584 -0.406 0.000 1.216 240 A CA 0.011 51.900 52.037 -0.245 0.000 0.864 240 A CB -0.083 18.699 19.000 -0.363 0.000 0.902 240 A HN 0.770 nan 8.150 nan 0.000 0.499 241 Y N 1.213 121.525 120.300 0.020 0.000 2.593 241 Y HA 0.211 4.761 4.550 -0.001 0.000 0.331 241 Y C 1.082 177.012 175.900 0.050 0.000 0.986 241 Y CA -1.020 57.100 58.100 0.033 0.000 1.262 241 Y CB 0.418 38.893 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 -0.136 4.603 4.740 -0.001 0.000 0.187 242 N C -0.559 175.051 175.510 0.165 0.000 1.107 242 N CA 0.539 53.661 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 -0.001 0.000 0.331 243 F C -0.823 174.996 175.800 0.032 0.000 1.115 243 F CA -1.186 56.825 58.000 0.019 0.000 0.955 243 F CB 1.774 40.751 39.000 -0.038 0.000 1.136 243 F HN 0.074 nan 8.300 nan 0.000 0.452 244 A N 5.224 127.898 122.820 -0.244 0.000 2.319 244 A HA 0.651 4.971 4.320 -0.001 0.000 0.310 244 A C -1.530 176.017 177.584 -0.062 0.000 1.152 244 A CA -0.621 51.379 52.037 -0.062 0.000 0.783 244 A CB 0.998 19.993 19.000 -0.009 0.000 1.184 244 A HN 0.519 nan 8.150 nan 0.000 0.474 245 V N 4.336 124.262 119.914 0.021 0.000 2.299 245 V HA 0.171 4.290 4.120 -0.001 0.000 0.255 245 V C -0.008 176.061 176.094 -0.042 0.000 1.100 245 V CA -0.228 62.068 62.300 -0.007 0.000 0.938 245 V CB 0.535 32.382 31.823 0.041 0.000 1.139 245 V HN 0.591 nan 8.190 nan 0.000 0.490 246 V N 5.772 125.686 119.914 0.001 0.000 2.432 246 V HA 0.435 4.554 4.120 -0.001 0.000 0.275 246 V C -0.214 175.903 176.094 0.039 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 3.497 123.497 119.950 0.083 0.000 2.443 247 F HA 0.648 5.174 4.527 -0.001 0.000 0.335 247 F C 0.059 176.103 175.800 0.407 0.000 1.104 247 F CA -0.553 57.580 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 3.781 124.037 119.914 0.570 0.000 2.487 248 V HA 0.298 4.418 4.120 -0.001 0.000 0.298 248 V C -0.084 176.245 176.094 0.392 0.000 1.028 248 V CA -1.402 61.168 62.300 0.451 0.000 0.860 248 V CB 1.655 33.636 31.823 0.262 0.000 0.991 248 V HN 0.608 nan 8.190 nan 0.000 0.427 249 K N 3.630 124.136 120.400 0.177 0.000 2.355 249 K HA 0.105 4.425 4.320 -0.001 0.000 0.270 249 K C 0.226 176.808 176.600 -0.029 0.000 1.003 249 K CA -0.110 56.069 56.287 -0.179 0.000 0.957 249 K CB 0.425 32.682 32.500 -0.405 0.000 0.939 249 K HN 0.807 nan 8.250 nan 0.000 0.482 250 N N 3.253 121.929 118.700 -0.039 0.000 2.455 250 N HA 0.029 4.768 4.740 -0.001 0.000 0.280 250 N C 0.359 175.854 175.510 -0.026 0.000 1.055 250 N CA -0.247 52.803 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 -0.091 4.228 4.320 -0.001 0.000 0.207 251 K C 1.611 178.203 176.600 -0.013 0.000 1.049 251 K CA 1.176 57.456 56.287 -0.012 0.000 0.931 251 K CB -0.465 32.035 32.500 0.000 0.000 0.714 251 K HN 0.684 nan 8.250 nan 0.000 0.440 252 A N 1.084 123.902 122.820 -0.005 0.000 1.930 252 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 252 A C 2.213 179.792 177.584 -0.008 0.000 1.175 252 A CA 2.391 54.426 52.037 -0.003 0.000 0.627 252 A CB -0.733 18.270 19.000 0.004 0.000 0.815 252 A HN 0.504 nan 8.150 nan 0.000 0.443 253 T N -4.563 109.985 114.554 -0.010 0.000 3.057 253 T HA 0.147 4.497 4.350 -0.001 0.000 0.254 253 T C 0.638 175.317 174.700 -0.034 0.000 1.094 253 T CA 1.018 63.110 62.100 -0.014 0.000 1.088 253 T CB -0.144 68.724 68.868 -0.001 0.000 0.934 253 T HN 0.443 nan 8.240 nan 0.000 0.497 254 D N 0.797 121.165 120.400 -0.052 0.000 2.837 254 D HA -0.151 4.489 4.640 -0.001 0.000 0.230 254 D C -0.543 175.678 176.300 -0.132 0.000 1.152 254 D CA 1.150 55.100 54.000 -0.083 0.000 0.736 254 D CB -1.237 39.527 40.800 -0.059 0.000 1.084 254 D HN 0.648 nan 8.370 nan 0.000 0.429 255 D N -2.357 117.962 120.400 -0.136 0.000 2.592 255 D HA 0.316 4.955 4.640 -0.001 0.000 0.263 255 D C -0.364 175.843 176.300 -0.154 0.000 1.132 255 D CA -0.615 53.297 54.000 -0.146 0.000 0.996 255 D CB 0.528 41.309 40.800 -0.030 0.000 1.442 255 D HN -0.005 nan 8.370 nan 0.000 0.486 256 Y N 0.259 120.584 120.300 0.041 0.000 2.596 256 Y HA 0.086 4.635 4.550 -0.001 0.000 0.316 256 Y C 2.075 178.078 175.900 0.171 0.000 1.156 256 Y CA 0.289 58.464 58.100 0.126 0.000 1.300 256 Y CB -0.434 38.072 38.460 0.077 0.000 1.130 256 Y HN 0.374 nan 8.280 nan 0.000 0.518 257 T N -3.466 111.208 114.554 0.200 0.000 2.737 257 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 257 T C 0.581 175.391 174.700 0.183 0.000 1.040 257 T CA 1.056 63.253 62.100 0.161 0.000 1.142 257 T CB -0.236 68.687 68.868 0.091 0.000 0.861 257 T HN 0.162 nan 8.240 nan 0.000 0.456 258 D N 3.562 124.076 120.400 0.190 0.000 2.414 258 D HA 0.246 4.885 4.640 -0.001 0.000 0.242 258 D C -2.272 174.140 176.300 0.188 0.000 1.129 258 D CA -1.179 52.918 54.000 0.162 0.000 0.885 258 D CB 0.834 41.715 40.800 0.135 0.000 1.198 258 D HN 0.255 nan 8.370 nan 0.000 0.437 259 P HA 0.166 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 -0.946 62.161 63.100 0.012 0.000 0.788 259 P CB -0.129 31.573 31.700 0.003 0.000 0.949 260 P HA 0.249 nan 4.420 nan 0.000 0.276 260 P C -0.883 176.222 177.300 -0.325 0.000 1.244 260 P CA -0.224 62.465 63.100 -0.684 0.000 0.801 260 P CB 0.996 31.928 31.700 -1.280 0.000 1.006 261 K N 1.687 121.935 120.400 -0.254 0.000 2.307 261 K HA 0.420 4.739 4.320 -0.001 0.000 0.263 261 K C -0.453 175.878 176.600 -0.450 0.000 0.973 261 K CA -0.810 55.299 56.287 -0.296 0.000 0.846 261 K CB 0.974 33.337 32.500 -0.228 0.000 1.100 261 K HN 0.357 nan 8.250 nan 0.000 0.438 262 M N 3.274 122.613 119.600 -0.435 0.000 2.146 262 M HA 0.255 4.734 4.480 -0.001 0.000 0.357 262 M C -1.068 174.826 176.300 -0.676 0.000 1.261 262 M CA -0.085 54.979 55.300 -0.392 0.000 1.106 262 M CB 0.323 32.892 32.600 -0.052 0.000 1.612 262 M HN 0.306 nan 8.290 nan 0.000 0.470 263 Y N 3.639 123.691 120.300 -0.414 0.000 2.341 263 Y HA 0.652 5.201 4.550 -0.001 0.000 0.338 263 Y C -0.367 175.168 175.900 -0.607 0.000 0.965 263 Y CA -0.759 57.133 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 2.704 123.136 120.570 -0.231 0.000 2.441 264 I HA 0.778 4.948 4.170 -0.001 0.000 0.295 264 I C -0.659 175.448 176.117 -0.016 0.000 0.994 264 I CA -0.759 60.441 61.300 -0.166 0.000 1.144 264 I CB 1.078 39.145 38.000 0.113 0.000 1.314 264 I HN 0.761 nan 8.210 nan 0.000 0.445 265 A N 7.853 130.676 122.820 0.004 0.000 2.252 265 A HA 0.464 4.783 4.320 -0.001 0.000 0.309 265 A C -0.215 177.390 177.584 0.034 0.000 1.285 265 A CA -0.623 51.428 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 1.524 121.945 120.400 0.034 0.000 2.149 266 K HA 0.059 4.378 4.320 -0.001 0.000 0.245 266 K C 0.710 177.332 176.600 0.035 0.000 1.024 266 K CA -0.049 56.260 56.287 0.037 0.000 0.899 266 K CB 0.485 33.017 32.500 0.055 0.000 1.038 266 K HN 0.810 nan 8.250 nan 0.000 0.496 267 N N 0.929 119.651 118.700 0.036 0.000 2.205 267 N HA -0.208 4.531 4.740 -0.001 0.000 0.186 267 N C 1.214 176.742 175.510 0.030 0.000 1.015 267 N CA 1.434 54.503 53.050 0.032 0.000 0.862 267 N CB -0.118 38.389 38.487 0.033 0.000 0.986 267 N HN 0.508 nan 8.380 nan 0.000 0.429 268 N N -0.387 118.332 118.700 0.032 0.000 2.331 268 N HA 0.007 4.746 4.740 -0.001 0.000 0.180 268 N C 1.240 176.764 175.510 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 -1.316 107.499 108.800 0.026 0.000 2.260 269 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.179 269 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.179 269 G C -0.991 173.922 174.900 0.021 0.000 1.002 269 G CA -0.088 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 1.259 121.675 120.400 0.027 0.000 2.417 270 D HA 0.381 5.021 4.640 -0.001 0.000 0.250 270 D C 0.454 176.774 176.300 0.033 0.000 1.166 270 D CA 0.302 54.319 54.000 0.029 0.000 0.881 270 D CB 2.021 42.843 40.800 0.036 0.000 1.164 270 D HN 0.122 nan 8.370 nan 0.000 0.467 271 V N 4.541 124.470 119.914 0.025 0.000 2.364 271 V HA 0.320 4.439 4.120 -0.001 0.000 0.272 271 V C 0.580 176.710 176.094 0.061 0.000 1.036 271 V CA -0.554 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 0.704 121.336 120.570 0.103 0.000 2.957 272 I HA 0.679 4.848 4.170 -0.001 0.000 0.310 272 I C -0.248 175.995 176.117 0.211 0.000 1.063 272 I CA -0.847 60.539 61.300 0.145 0.000 1.033 272 I CB 1.764 39.834 38.000 0.118 0.000 1.230 272 I HN 0.361 nan 8.210 nan 0.000 0.447 273 D N 1.518 122.037 120.400 0.199 0.000 2.382 273 D HA -0.001 4.638 4.640 -0.001 0.000 0.245 273 D C 0.311 176.624 176.300 0.021 0.000 1.120 273 D CA 0.270 54.272 54.000 0.003 0.000 0.890 273 D CB 0.895 41.675 40.800 -0.032 0.000 1.201 273 D HN 0.715 nan 8.370 nan 0.000 0.433 274 Y N 2.609 122.816 120.300 -0.154 0.000 2.224 274 Y HA -0.255 4.294 4.550 -0.001 0.000 0.289 274 Y C 2.488 178.421 175.900 0.056 0.000 1.146 274 Y CA 2.176 60.268 58.100 -0.015 0.000 1.182 274 Y CB -0.093 38.405 38.460 0.064 0.000 0.983 274 Y HN 0.476 nan 8.280 nan 0.000 0.524 275 S N -1.562 114.168 115.700 0.051 0.000 2.382 275 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 275 S C 1.973 176.580 174.600 0.012 0.000 1.027 275 S CA 1.520 59.731 58.200 0.018 0.000 0.991 275 S CB -1.469 61.742 63.200 0.017 0.000 0.823 275 S HN 0.616 nan 8.310 nan 0.000 0.469 276 T N -2.193 112.383 114.554 0.036 0.000 3.035 276 T HA 0.005 4.354 4.350 -0.001 0.000 0.268 276 T C 0.579 175.353 174.700 0.122 0.000 1.109 276 T CA 0.061 62.210 62.100 0.081 0.000 1.119 276 T CB -0.918 68.004 68.868 0.091 0.000 0.900 276 T HN 0.440 nan 8.240 nan 0.000 0.503 277 Y N 4.262 124.497 120.300 -0.109 0.000 2.620 277 Y HA 0.117 4.666 4.550 -0.001 0.000 0.330 277 Y C 1.311 177.122 175.900 -0.149 0.000 1.186 277 Y CA -0.586 57.381 58.100 -0.222 0.000 1.467 277 Y CB 0.307 38.563 38.460 -0.341 0.000 1.262 277 Y HN 0.405 nan 8.280 nan 0.000 0.550 278 H N 3.155 121.800 119.070 -0.709 0.000 2.885 278 H HA 0.366 4.921 4.556 -0.001 0.000 0.254 278 H C 0.509 175.455 175.328 -0.636 0.000 1.185 278 H CA 0.126 55.868 56.048 -0.510 0.000 1.029 278 H CB -0.383 29.218 29.762 -0.269 0.000 1.743 278 H HN 0.739 nan 8.280 nan 0.000 0.632 279 G N 1.129 109.071 108.800 -1.429 0.000 2.510 279 G HA2 0.124 4.084 3.960 -0.001 0.000 0.280 279 G HA3 0.124 4.084 3.960 -0.001 0.000 0.280 279 G C 0.479 175.263 174.900 -0.195 0.000 1.386 279 G CA 0.054 44.708 45.100 -0.745 0.000 1.047 279 G HN 0.301 nan 8.290 nan 0.000 0.527 280 D N -2.477 117.935 120.400 0.020 0.000 2.369 280 D HA 0.204 4.843 4.640 -0.001 0.000 0.211 280 D C 1.492 177.882 176.300 0.148 0.000 1.077 280 D CA 0.783 54.835 54.000 0.085 0.000 0.842 280 D CB 0.272 41.097 40.800 0.042 0.000 0.947 280 D HN 1.103 nan 8.370 nan 0.000 0.509 281 G N 0.824 109.776 108.800 0.253 0.000 2.234 281 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.235 281 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.235 281 G C 1.304 176.267 174.900 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 -0.276 114.339 114.554 0.101 0.000 2.833 282 T HA -0.047 4.302 4.350 -0.001 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 -0.337 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 0.444 120.903 120.400 0.099 0.000 2.339 283 D HA 0.116 4.755 4.640 -0.001 0.000 0.217 283 D C 0.658 176.999 176.300 0.070 0.000 1.050 283 D CA -0.126 53.927 54.000 0.090 0.000 0.856 283 D CB 0.025 40.890 40.800 0.109 0.000 0.922 283 D HN 0.395 nan 8.370 nan 0.000 0.518 284 L N 0.597 121.845 121.223 0.043 0.000 2.352 284 L HA 0.410 4.750 4.340 -0.001 0.000 0.269 284 L C -2.282 174.596 176.870 0.014 0.000 1.034 284 L CA -2.227 52.607 54.840 -0.010 0.000 0.806 284 L CB 1.503 43.493 42.059 -0.115 0.000 1.244 284 L HN -0.316 nan 8.230 nan 0.000 0.447 285 P HA 0.029 nan 4.420 nan 0.000 0.269 285 P C -0.563 176.747 177.300 0.016 0.000 1.215 285 P CA -0.231 62.883 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 -0.135 120.274 120.400 0.014 0.000 2.312 286 D HA -0.035 4.604 4.640 -0.001 0.000 0.211 286 D C 0.412 176.713 176.300 0.001 0.000 0.964 286 D CA 0.606 54.612 54.000 0.009 0.000 0.877 286 D CB -0.375 40.431 40.800 0.011 0.000 0.924 286 D HN 0.188 nan 8.370 nan 0.000 0.515 287 V N -3.023 116.890 119.914 -0.001 0.000 2.789 287 V HA 0.509 4.629 4.120 -0.001 0.000 0.311 287 V C -0.755 175.332 176.094 -0.012 0.000 1.073 287 V CA -1.357 60.936 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 2.745 123.222 120.500 -0.038 0.000 2.239 288 R HA 0.555 4.894 4.340 -0.001 0.000 0.332 288 R C -0.297 175.986 176.300 -0.028 0.000 0.988 288 R CA 0.031 56.102 56.100 -0.049 0.000 0.859 288 R CB 1.242 31.434 30.300 -0.180 0.000 1.148 288 R HN 1.045 nan 8.270 nan 0.000 0.482 289 T N 1.478 116.052 114.554 0.035 0.000 2.753 289 T HA 0.618 4.967 4.350 -0.001 0.000 0.297 289 T C 0.088 174.893 174.700 0.174 0.000 0.981 289 T CA -0.736 61.403 62.100 0.066 0.000 0.956 289 T CB 1.597 70.464 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 0.902 5.221 4.320 -0.001 0.000 0.329 290 A C -0.058 177.643 177.584 0.194 0.000 1.122 290 A CA -1.106 51.061 52.037 0.215 0.000 0.850 290 A CB 1.070 20.123 19.000 0.088 0.000 1.207 290 A HN 1.055 nan 8.150 nan 0.000 0.495 291 K N -0.262 120.203 120.400 0.107 0.000 2.542 291 K HA 0.591 4.910 4.320 -0.001 0.000 0.259 291 K C -1.549 174.996 176.600 -0.092 0.000 0.932 291 K CA -0.548 55.685 56.287 -0.089 0.000 0.820 291 K CB 1.569 33.935 32.500 -0.223 0.000 1.345 291 K HN 0.367 nan 8.250 nan 0.000 0.432 292 T N 3.280 117.723 114.554 -0.183 0.000 2.749 292 T HA 0.399 4.748 4.350 -0.001 0.000 0.287 292 T C -0.351 174.053 174.700 -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 3.580 124.505 121.223 -0.496 0.000 2.329 293 L HA 0.629 4.968 4.340 -0.001 0.000 0.279 293 L C -0.960 175.471 176.870 -0.732 0.000 1.014 293 L CA -0.953 53.545 54.840 -0.569 0.000 0.814 293 L CB 1.231 43.067 42.059 -0.371 0.000 1.257 293 L HN 0.537 nan 8.230 nan 0.000 0.424 294 F N 1.867 121.643 119.950 -0.291 0.000 2.458 294 F HA 0.541 5.068 4.527 -0.001 0.000 0.336 294 F C -0.417 175.264 175.800 -0.198 0.000 1.114 294 F CA -0.653 57.222 58.000 -0.208 0.000 0.987 294 F CB 1.168 39.980 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 0.433 4.983 4.550 -0.001 0.000 0.347 295 Y C -0.512 175.576 175.900 0.313 0.000 0.987 295 Y CA -1.327 56.954 58.100 0.303 0.000 1.044 295 Y CB 1.635 40.213 38.460 0.198 0.000 1.245 295 Y HN 0.426 nan 8.280 nan 0.000 0.461 296 D N 2.128 122.759 120.400 0.385 0.000 2.217 296 D HA 0.330 4.969 4.640 -0.001 0.000 0.243 296 D C -0.296 176.093 176.300 0.148 0.000 1.054 296 D CA -0.625 53.495 54.000 0.201 0.000 0.838 296 D CB 1.191 42.076 40.800 0.141 0.000 1.162 296 D HN 0.361 nan 8.370 nan 0.000 0.472 297 R N 1.603 122.156 120.500 0.089 0.000 2.623 297 R HA 0.096 4.436 4.340 -0.001 0.000 0.271 297 R C 0.299 176.632 176.300 0.055 0.000 1.043 297 R CA -0.307 55.831 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 4.588 4.640 -0.001 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 0.507 41.375 40.800 0.113 0.000 1.129 298 D HN 0.322 nan 8.370 nan 0.000 0.476 299 D N -1.362 119.060 120.400 0.037 0.000 2.178 299 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 299 D C 1.740 177.985 176.300 -0.091 0.000 0.980 299 D CA 1.199 55.165 54.000 -0.057 0.000 0.842 299 D CB -0.337 40.384 40.800 -0.132 0.000 0.948 299 D HN 0.492 nan 8.370 nan 0.000 0.472 300 H N -0.548 118.520 119.070 -0.003 0.000 2.428 300 H HA 0.080 4.636 4.556 -0.000 0.000 0.296 300 H C 1.776 177.103 175.328 -0.002 0.000 1.062 300 H CA 1.294 57.340 56.048 -0.003 0.000 1.350 300 H CB 0.502 30.261 29.762 -0.006 0.000 1.403 300 H HN 0.334 nan 8.280 nan 0.000 0.533 301 G N 0.633 109.508 108.800 0.124 0.000 2.218 301 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 301 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 301 G C 0.035 174.970 174.900 0.059 0.000 0.994 301 G CA -0.069 45.073 45.100 0.069 0.000 0.637 301 G HN 0.287 nan 8.290 nan 0.000 0.505 302 N N 2.890 121.627 118.700 0.063 0.000 2.454 302 N HA 0.432 5.171 4.740 -0.001 0.000 0.254 302 N C -1.900 173.615 175.510 0.009 0.000 1.228 302 N CA -0.700 52.363 53.050 0.022 0.000 0.900 302 N CB 0.702 39.180 38.487 -0.015 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 -2.451 174.808 177.300 -0.070 0.000 1.223 303 P CA -0.828 62.268 63.100 -0.006 0.000 0.785 303 P CB -0.447 31.263 31.700 0.018 0.000 0.923 304 P HA 0.096 nan 4.420 nan 0.000 0.268 304 P C 0.174 177.328 177.300 -0.245 0.000 1.205 304 P CA 0.154 63.093 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 1.835 121.911 120.200 -0.206 0.000 2.459 305 E HA -0.072 4.277 4.350 -0.001 0.000 0.264 305 E C 1.012 177.484 176.600 -0.214 0.000 1.055 305 E CA -0.483 55.815 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 3.729 124.840 121.223 -0.187 0.000 2.017 306 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 306 L C 2.164 178.925 176.870 -0.182 0.000 1.073 306 L CA 2.646 57.348 54.840 -0.230 0.000 0.745 306 L CB -1.253 40.714 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 -0.001 0.000 0.229 307 S C 1.985 176.537 174.600 -0.081 0.000 1.030 307 S CA 1.817 59.967 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 0.460 114.952 114.554 -0.104 0.000 2.821 308 T HA 0.126 4.476 4.350 -0.001 0.000 0.267 308 T C 1.829 176.494 174.700 -0.058 0.000 1.046 308 T CA 1.037 63.087 62.100 -0.084 0.000 1.139 308 T CB -0.751 68.045 68.868 -0.119 0.000 0.871 308 T HN 0.444 nan 8.240 nan 0.000 0.454 309 I N 1.208 121.707 120.570 -0.118 0.000 2.252 309 I HA -0.075 4.095 4.170 -0.001 0.000 0.245 309 I C 2.850 178.939 176.117 -0.047 0.000 1.102 309 I CA 1.319 62.578 61.300 -0.069 0.000 1.385 309 I CB -0.336 37.521 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 4.090 4.320 -0.001 0.000 0.212 310 K C 2.018 178.612 176.600 -0.010 0.000 1.050 310 K CA 1.971 58.231 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 3.904 4.120 -0.001 0.000 0.248 311 V C 2.083 178.194 176.094 0.028 0.000 1.055 311 V CA 2.198 64.506 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 -0.001 0.000 0.196 312 E C 1.231 177.863 176.600 0.054 0.000 1.047 312 E CA 0.388 56.819 56.400 0.051 0.000 0.869 312 E CB 0.192 29.931 29.700 0.064 0.000 0.836 312 E HN 0.609 nan 8.360 nan 0.000 0.520 313 I N 0.046 120.641 120.570 0.042 0.000 3.376 313 I HA 0.208 4.377 4.170 -0.001 0.000 0.326 313 I C -0.830 175.307 176.117 0.035 0.000 1.538 313 I CA -0.028 61.300 61.300 0.046 0.000 0.989 313 I CB 0.393 38.409 38.000 0.027 0.000 1.413 313 I HN -0.126 nan 8.210 nan 0.000 0.547 314 S N 3.391 119.109 115.700 0.031 0.000 2.541 314 S HA 0.497 4.966 4.470 -0.001 0.000 0.283 314 S C -2.427 172.186 174.600 0.021 0.000 1.196 314 S CA -0.945 57.268 58.200 0.023 0.000 1.062 314 S CB 1.299 64.510 63.200 0.018 0.000 1.009 314 S HN 0.235 nan 8.310 nan 0.000 0.502 315 P HA 0.193 nan 4.420 nan 0.000 0.275 315 P C -0.612 176.695 177.300 0.011 0.000 1.228 315 P CA -0.452 62.656 63.100 0.012 0.000 0.786 315 P CB 0.693 32.401 31.700 0.014 0.000 0.927 316 S N 0.453 116.156 115.700 0.006 0.000 2.646 316 S HA 0.352 4.821 4.470 -0.001 0.000 0.276 316 S C 0.235 174.841 174.600 0.010 0.000 1.222 316 S CA -0.555 57.649 58.200 0.007 0.000 1.014 316 S CB -0.180 63.021 63.200 0.001 0.000 0.991 316 S HN 0.538 nan 8.310 nan 0.000 0.533 317 T N 0.332 114.895 114.554 0.014 0.000 2.825 317 T HA 0.284 4.634 4.350 -0.001 0.000 0.270 317 T C 0.051 174.763 174.700 0.020 0.000 0.919 317 T CA -0.487 61.624 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 0.481 nan 8.240 nan 0.000 0.565 318 I N 3.643 124.227 120.570 0.023 0.000 2.421 318 I HA 0.268 4.438 4.170 -0.001 0.000 0.291 318 I C 0.092 176.232 176.117 0.037 0.000 1.089 318 I CA -0.229 61.087 61.300 0.027 0.000 1.354 318 I CB 0.454 38.472 38.000 0.030 0.000 1.413 318 I HN 0.358 nan 8.210 nan 0.000 0.513 319 V N 5.512 125.444 119.914 0.030 0.000 2.487 319 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 319 V C 0.020 176.123 176.094 0.015 0.000 1.028 319 V CA -0.582 61.733 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 0.764 nan 8.190 nan 0.000 0.427 320 T N 5.386 119.955 114.554 0.024 0.000 2.780 320 T HA 0.455 4.805 4.350 -0.001 0.000 0.294 320 T C -0.037 174.620 174.700 -0.071 0.000 0.949 320 T CA -0.477 61.616 62.100 -0.013 0.000 1.074 320 T CB 0.580 69.438 68.868 -0.017 0.000 0.910 320 T HN 0.461 nan 8.240 nan 0.000 0.501 321 R N 2.733 123.199 120.500 -0.057 0.000 2.265 321 R HA 0.452 4.791 4.340 -0.001 0.000 0.328 321 R C -0.888 175.407 176.300 -0.008 0.000 0.969 321 R CA -0.592 55.477 56.100 -0.052 0.000 0.832 321 R CB 0.782 31.063 30.300 -0.032 0.000 1.139 321 R HN 0.565 nan 8.270 nan 0.000 0.457 322 L N 6.037 127.305 121.223 0.075 0.000 2.294 322 L HA 0.471 4.810 4.340 -0.001 0.000 0.283 322 L C -0.587 176.396 176.870 0.188 0.000 1.015 322 L CA -0.756 54.142 54.840 0.096 0.000 0.831 322 L CB 1.426 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 4.566 125.198 120.570 0.104 0.000 2.312 323 I HA 0.436 4.606 4.170 -0.001 0.000 0.290 323 I C -0.239 175.920 176.117 0.070 0.000 1.008 323 I CA -0.172 61.151 61.300 0.038 0.000 1.226 323 I CB 0.433 38.492 38.000 0.098 0.000 1.371 323 I HN 0.321 nan 8.210 nan 0.000 0.468 324 F N 3.301 123.232 119.950 -0.033 0.000 2.643 324 F HA 0.631 5.157 4.527 -0.001 0.000 0.314 324 F C -0.419 175.359 175.800 -0.037 0.000 1.096 324 F CA -1.287 56.677 58.000 -0.060 0.000 0.953 324 F CB 0.824 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 1.229 120.033 118.700 0.173 0.000 2.508 325 N HA 0.086 4.825 4.740 -0.001 0.000 0.264 325 N C -0.681 174.924 175.510 0.158 0.000 1.216 325 N CA -0.242 52.863 53.050 0.091 0.000 0.943 325 N CB 0.893 39.428 38.487 0.079 0.000 1.113 325 N HN 0.734 nan 8.380 nan 0.000 0.447 326 Q N 1.272 121.106 119.800 0.057 0.000 2.289 326 Q HA 0.043 4.382 4.340 -0.001 0.000 0.273 326 Q C -0.672 175.367 176.000 0.065 0.000 1.029 326 Q CA 0.138 55.973 55.803 0.052 0.000 0.896 326 Q CB 0.236 28.972 28.738 -0.004 0.000 1.182 326 Q HN 0.326 nan 8.270 nan 0.000 0.385 327 N N 2.595 121.334 118.700 0.065 0.000 2.426 327 N HA 0.016 4.755 4.740 -0.001 0.000 0.257 327 N C 0.029 175.546 175.510 0.012 0.000 1.002 327 N CA -0.074 52.998 53.050 0.036 0.000 0.942 327 N CB 0.895 39.396 38.487 0.023 0.000 1.112 327 N HN 0.826 nan 8.380 nan 0.000 0.499 328 E N 3.283 123.495 120.200 0.019 0.000 2.347 328 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 328 E C 1.016 177.627 176.600 0.019 0.000 1.008 328 E CA 0.655 57.068 56.400 0.021 0.000 0.852 328 E CB -0.012 29.706 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 0.070 4.410 4.340 -0.001 0.000 0.207 329 L C 1.333 178.208 176.870 0.008 0.000 1.086 329 L CA 0.729 55.576 54.840 0.011 0.000 0.760 329 L CB 0.232 42.295 42.059 0.007 0.000 0.910 329 L HN 0.165 nan 8.230 nan 0.000 0.437 330 L N 0.542 121.763 121.223 -0.004 0.000 2.514 330 L HA 0.387 4.726 4.340 -0.001 0.000 0.257 330 L C -2.554 174.283 176.870 -0.054 0.000 1.101 330 L CA -1.658 53.173 54.840 -0.015 0.000 0.911 330 L CB 1.461 43.513 42.059 -0.011 0.000 1.162 330 L HN -0.195 nan 8.230 nan 0.000 0.477 331 P HA 0.282 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 0.072 63.011 63.100 -0.268 0.000 0.781 331 P CB 0.845 32.402 31.700 -0.237 0.000 0.906 332 L N 3.726 124.636 121.223 -0.522 0.000 2.341 332 L HA 0.527 4.866 4.340 -0.001 0.000 0.278 332 L C -0.431 176.104 176.870 -0.558 0.000 1.005 332 L CA -0.816 53.774 54.840 -0.416 0.000 0.818 332 L CB 1.012 43.035 42.059 -0.058 0.000 1.259 332 L HN 0.366 nan 8.230 nan 0.000 0.418 333 Y N 0.603 120.919 120.300 0.028 0.000 2.630 333 Y HA 0.490 5.039 4.550 -0.001 0.000 0.337 333 Y C 0.214 176.105 175.900 -0.016 0.000 1.051 333 Y CA -1.263 56.833 58.100 -0.007 0.000 1.121 333 Y CB 1.089 39.542 38.460 -0.012 0.000 1.299 333 Y HN 0.095 nan 8.280 nan 0.000 0.498 334 V N 2.645 122.633 119.914 0.123 0.000 2.694 334 V HA -0.086 4.034 4.120 -0.001 0.000 0.306 334 V C 0.059 176.132 176.094 -0.035 0.000 1.054 334 V CA 0.379 62.686 62.300 0.011 0.000 1.161 334 V CB -0.276 31.532 31.823 -0.025 0.000 0.916 334 V HN 0.953 nan 8.190 nan 0.000 0.490 335 N N 2.150 120.800 118.700 -0.084 0.000 2.818 335 N HA -0.138 4.601 4.740 -0.001 0.000 0.250 335 N C -0.420 175.105 175.510 0.024 0.000 1.108 335 N CA 0.806 53.755 53.050 -0.169 0.000 0.745 335 N CB -0.895 37.187 38.487 -0.675 0.000 1.104 335 N HN 0.752 nan 8.380 nan 0.000 0.557 336 D N 0.982 121.445 120.400 0.105 0.000 2.233 336 D HA 0.353 4.992 4.640 -0.001 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 0.137 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 2.669 123.985 121.223 0.154 0.000 2.369 337 L HA 0.243 4.582 4.340 -0.001 0.000 0.279 337 L C 0.197 177.166 176.870 0.166 0.000 1.108 337 L CA -0.382 54.558 54.840 0.166 0.000 0.852 337 L CB 0.244 42.372 42.059 0.115 0.000 1.169 337 L HN 0.125 nan 8.230 nan 0.000 0.452 338 V N -0.650 119.400 119.914 0.227 0.000 3.040 338 V HA 0.631 4.750 4.120 -0.001 0.000 0.312 338 V C -1.113 175.101 176.094 0.201 0.000 1.115 338 V CA -0.893 61.521 62.300 0.191 0.000 0.998 338 V CB 2.605 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 2.281 122.717 120.400 0.060 0.000 2.440 339 D HA 0.622 5.261 4.640 -0.001 0.000 0.252 339 D C -0.786 175.415 176.300 -0.164 0.000 1.180 339 D CA 0.166 54.154 54.000 -0.020 0.000 0.894 339 D CB 1.671 42.455 40.800 -0.026 0.000 1.111 339 D HN 0.581 nan 8.370 nan 0.000 0.544 340 I N 1.469 121.846 120.570 -0.322 0.000 2.353 340 I HA 0.313 4.482 4.170 -0.001 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 1.073 38.584 38.000 -0.815 0.000 1.387 340 I HN 0.192 nan 8.210 nan 0.000 0.478 341 W N 7.275 128.547 121.300 -0.048 0.000 2.291 341 W HA 0.362 5.021 4.660 -0.001 0.000 0.312 341 W C -0.901 175.689 176.519 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 4.255 124.740 120.300 0.308 0.000 2.322 342 Y HA 0.191 4.740 4.550 -0.001 0.000 0.324 342 Y C 0.220 176.280 175.900 0.268 0.000 1.027 342 Y CA -1.229 57.016 58.100 0.241 0.000 1.179 342 Y CB 0.818 39.373 38.460 0.160 0.000 1.136 342 Y HN 0.518 nan 8.280 nan 0.000 0.449 343 E N 4.196 124.233 120.200 -0.271 0.000 2.476 343 E HA -0.237 4.112 4.350 -0.001 0.000 0.251 343 E C 1.060 177.631 176.600 -0.049 0.000 1.130 343 E CA 1.421 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 -0.335 3.625 3.960 -0.001 0.000 0.244 344 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.244 344 G C 0.182 175.260 174.900 0.297 0.000 0.982 344 G CA 0.640 45.821 45.100 0.135 0.000 0.641 344 G HN 0.277 nan 8.290 nan 0.000 0.527 345 K N -0.196 120.326 120.400 0.203 0.000 2.221 345 K HA 0.705 5.024 4.320 -0.001 0.000 0.258 345 K C -0.772 175.550 176.600 -0.464 0.000 0.944 345 K CA -1.013 55.208 56.287 -0.111 0.000 0.823 345 K CB 2.510 34.832 32.500 -0.296 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.456 124.142 121.223 -0.894 0.000 2.275 346 L HA 0.368 4.707 4.340 -0.001 0.000 0.288 346 L C -1.615 174.776 176.870 -0.799 0.000 1.046 346 L CA -0.109 54.017 54.840 -1.191 0.000 0.805 346 L CB 0.256 41.353 42.059 -1.604 0.000 1.193 346 L HN 0.449 nan 8.230 nan 0.000 0.426 347 Y N 2.713 122.867 120.300 -0.245 0.000 2.376 347 Y HA 0.614 5.163 4.550 -0.001 0.000 0.340 347 Y C 0.153 176.156 175.900 0.171 0.000 0.965 347 Y CA -0.707 57.414 58.100 0.035 0.000 1.078 347 Y CB 2.099 40.699 38.460 0.232 0.000 1.193 347 Y HN 0.498 nan 8.280 nan 0.000 0.452 348 S N 1.635 117.538 115.700 0.339 0.000 2.478 348 S HA 0.884 5.353 4.470 -0.001 0.000 0.312 348 S C 0.101 174.857 174.600 0.259 0.000 1.094 348 S CA -0.395 57.996 58.200 0.318 0.000 1.081 348 S CB 1.602 64.873 63.200 0.118 0.000 1.007 348 S HN 1.056 nan 8.310 nan 0.000 0.475 349 G N 1.621 110.599 108.800 0.296 0.000 2.474 349 G HA2 0.497 4.456 3.960 -0.001 0.000 0.234 349 G HA3 0.497 4.456 3.960 -0.001 0.000 0.234 349 G C -1.954 173.051 174.900 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 5.343 4.550 -0.001 0.000 0.346 350 Y C -0.415 175.473 175.900 -0.020 0.000 1.018 350 Y CA -1.751 56.336 58.100 -0.022 0.000 1.050 350 Y CB 1.598 40.030 38.460 -0.046 0.000 1.280 350 Y HN 0.360 nan 8.280 nan 0.000 0.474 351 I N 3.363 123.952 120.570 0.031 0.000 2.311 351 I HA 0.169 4.339 4.170 -0.001 0.000 0.297 351 I C 1.055 177.043 176.117 -0.214 0.000 1.131 351 I CA 0.263 61.519 61.300 -0.074 0.000 1.289 351 I CB -0.122 37.901 38.000 0.039 0.000 1.446 351 I HN 1.027 nan 8.210 nan 0.000 0.524 352 A N 4.853 127.343 122.820 -0.550 0.000 1.929 352 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 352 A C 0.910 178.385 177.584 -0.182 0.000 1.176 352 A CA 1.167 52.887 52.037 -0.528 0.000 0.628 352 A CB 0.081 18.365 19.000 -1.193 0.000 0.816 352 A HN 0.626 nan 8.150 nan 0.000 0.444 353 D N -2.587 117.753 120.400 -0.100 0.000 2.610 353 D HA 0.554 5.193 4.640 -0.001 0.000 0.271 353 D C -1.045 175.322 176.300 0.111 0.000 1.174 353 D CA -0.530 53.541 54.000 0.117 0.000 0.949 353 D CB 1.472 42.458 40.800 0.311 0.000 1.430 353 D HN 0.146 nan 8.370 nan 0.000 0.467 354 R N 0.950 121.556 120.500 0.176 0.000 2.510 354 R HA 0.502 4.841 4.340 -0.001 0.000 0.287 354 R C -2.006 174.246 176.300 -0.080 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 4.526 4.120 -0.001 0.000 0.276 355 V C -0.714 175.187 176.094 -0.321 0.000 1.028 355 V CA -0.563 61.328 62.300 -0.682 0.000 0.860 355 V CB 1.312 32.193 31.823 -1.570 0.000 0.990 355 V HN 0.643 nan 8.190 nan 0.000 0.453 356 K N 5.476 125.777 120.400 -0.165 0.000 2.267 356 K HA 0.399 4.718 4.320 -0.001 0.000 0.282 356 K C 0.107 176.802 176.600 0.157 0.000 1.078 356 K CA -0.130 56.191 56.287 0.058 0.000 0.903 356 K CB 1.295 33.919 32.500 0.207 0.000 1.111 356 K HN 0.896 nan 8.250 nan 0.000 0.475 357 T N -1.358 113.238 114.554 0.070 0.000 2.926 357 T HA 0.294 4.643 4.350 -0.001 0.000 0.289 357 T C 1.032 175.584 174.700 -0.245 0.000 1.054 357 T CA -0.855 61.188 62.100 -0.095 0.000 1.015 357 T CB 1.577 70.377 68.868 -0.113 0.000 1.167 357 T HN 0.427 nan 8.240 nan 0.000 0.526 358 E N -0.231 119.542 120.200 -0.713 0.000 2.204 358 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 358 E C 0.776 176.985 176.600 -0.652 0.000 0.990 358 E CA 1.266 57.192 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 0.651 nan 8.360 nan 0.000 0.477 359 F N -0.123 119.741 119.950 -0.143 0.000 2.390 359 F HA 0.210 4.736 4.527 -0.001 0.000 0.281 359 F C 1.080 176.848 175.800 -0.053 0.000 1.016 359 F CA 0.146 58.096 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 -0.001 0.000 0.285 360 N C -1.826 173.688 175.510 0.007 0.000 1.309 360 N CA -0.688 52.395 53.050 0.054 0.000 0.798 360 N CB 1.578 40.091 38.487 0.043 0.000 1.463 360 N HN -0.140 nan 8.380 nan 0.000 0.518 361 D N 0.697 121.094 120.400 -0.004 0.000 2.549 361 D HA 0.375 5.014 4.640 -0.001 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 1.157 41.958 40.800 0.001 0.000 1.207 361 D HN 0.355 nan 8.370 nan 0.000 0.543 362 R N 1.979 122.400 120.500 -0.132 0.000 2.873 362 R HA 0.651 4.990 4.340 -0.001 0.000 0.264 362 R C -0.754 175.399 176.300 -0.245 0.000 1.026 362 R CA -0.916 55.076 56.100 -0.182 0.000 1.002 362 R CB 1.840 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 2.328 123.281 121.223 -0.449 0.000 2.388 363 L HA 0.548 4.887 4.340 -0.001 0.000 0.264 363 L C -0.419 176.141 176.870 -0.516 0.000 0.998 363 L CA -0.565 53.972 54.840 -0.506 0.000 0.817 363 L CB 1.873 43.499 42.059 -0.722 0.000 1.338 363 L HN 0.585 nan 8.230 nan 0.000 0.414 364 I N 2.598 123.032 120.570 -0.226 0.000 2.339 364 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 364 I C -0.765 175.257 176.117 -0.157 0.000 0.994 364 I CA -0.493 60.725 61.300 -0.136 0.000 1.191 364 I CB 1.559 39.535 38.000 -0.040 0.000 1.343 364 I HN 0.362 nan 8.210 nan 0.000 0.458 365 F N 8.169 128.010 119.950 -0.180 0.000 2.404 365 F HA 0.575 5.101 4.527 -0.001 0.000 0.354 365 F C -0.716 174.948 175.800 -0.226 0.000 1.122 365 F CA -0.595 57.323 58.000 -0.136 0.000 1.080 365 F CB 1.077 40.161 39.000 0.139 0.000 1.131 365 F HN 0.055 nan 8.300 nan 0.000 0.471 366 V N 6.385 125.693 119.914 -1.010 0.000 2.378 366 V HA 0.212 4.331 4.120 -0.001 0.000 0.288 366 V C -0.144 175.421 176.094 -0.883 0.000 1.016 366 V CA -0.966 60.830 62.300 -0.840 0.000 0.840 366 V CB 1.265 32.617 31.823 -0.785 0.000 0.994 366 V HN 0.773 nan 8.190 nan 0.000 0.431 367 E N 2.688 122.490 120.200 -0.663 0.000 2.366 367 E HA 0.084 4.434 4.350 -0.001 0.000 0.266 367 E C 0.938 177.470 176.600 -0.113 0.000 1.015 367 E CA 0.010 56.199 56.400 -0.353 0.000 0.906 367 E CB 1.008 30.655 29.700 -0.089 0.000 0.979 367 E HN 0.671 nan 8.360 nan 0.000 0.443 368 S N 2.897 118.587 115.700 -0.016 0.000 2.522 368 S HA 0.129 4.599 4.470 -0.001 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 -0.001 0.000 0.254 369 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 369 G C -0.048 174.873 174.900 0.034 0.000 1.199 369 G CA 0.156 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 4.488 4.640 -0.001 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 0.772 nan 8.370 nan 0.000 0.428 371 K N -0.455 119.957 120.400 0.020 0.000 2.007 371 K HA 0.021 4.340 4.320 -0.001 0.000 0.206 371 K C -0.842 175.764 176.600 0.010 0.000 1.047 371 K CA 0.750 57.044 56.287 0.012 0.000 0.937 371 K CB -0.184 32.321 32.500 0.009 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