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 6cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 R N -0.377 120.167 120.500 0.074 0.000 2.413 2 R HA 0.372 4.712 4.340 0.001 0.000 0.245 2 R C -0.923 175.396 176.300 0.032 0.000 0.978 2 R CA 0.995 57.118 56.100 0.038 0.000 1.112 2 R CB -0.043 30.273 30.300 0.027 0.000 1.342 2 R HN 0.748 nan 8.270 nan 0.000 0.704 3 S N -1.069 114.661 115.700 0.050 0.000 2.744 3 S HA -0.034 4.437 4.470 0.001 0.000 0.310 3 S C 0.424 175.082 174.600 0.097 0.000 0.896 3 S CA 0.062 58.291 58.200 0.047 0.000 0.807 3 S CB 0.714 63.947 63.200 0.054 0.000 1.007 3 S HN 0.318 nan 8.310 nan 0.000 0.483 4 T N 1.476 116.077 114.554 0.078 0.000 3.160 4 T HA 0.097 4.447 4.350 0.001 0.000 0.257 4 T C 1.112 175.993 174.700 0.302 0.000 1.147 4 T CA 0.692 62.897 62.100 0.175 0.000 1.064 4 T CB -0.412 68.500 68.868 0.073 0.000 0.949 4 T HN 0.515 nan 8.240 nan 0.000 0.526 5 N N 1.145 119.969 118.700 0.206 0.000 2.457 5 N HA 0.009 4.749 4.740 0.001 0.000 0.180 5 N C 1.332 176.973 175.510 0.219 0.000 1.050 5 N CA 0.948 54.124 53.050 0.212 0.000 0.906 5 N CB -0.041 38.520 38.487 0.123 0.000 0.968 5 N HN 0.447 nan 8.380 nan 0.000 0.445 6 T N -0.059 114.611 114.554 0.193 0.000 3.044 6 T HA 0.123 4.474 4.350 0.001 0.000 0.250 6 T C 0.371 175.161 174.700 0.150 0.000 1.081 6 T CA -0.411 61.776 62.100 0.145 0.000 1.040 6 T CB 0.087 69.016 68.868 0.103 0.000 0.962 6 T HN 0.081 nan 8.240 nan 0.000 0.506 7 F N 3.461 123.403 119.950 -0.012 0.000 2.563 7 F HA 0.211 4.738 4.527 0.001 0.000 0.363 7 F C 0.579 176.217 175.800 -0.269 0.000 1.123 7 F CA -0.610 57.266 58.000 -0.207 0.000 1.307 7 F CB 0.437 39.198 39.000 -0.399 0.000 1.115 7 F HN -0.080 nan 8.300 nan 0.000 0.592 8 N N 5.218 123.544 118.700 -0.622 0.000 2.437 8 N HA 0.056 4.797 4.740 0.001 0.000 0.243 8 N C -0.228 175.125 175.510 -0.261 0.000 1.041 8 N CA -0.081 52.794 53.050 -0.292 0.000 0.940 8 N CB 0.094 38.440 38.487 -0.234 0.000 1.133 8 N HN 0.585 nan 8.380 nan 0.000 0.506 9 Y N 1.566 121.951 120.300 0.140 0.000 2.544 9 Y HA 0.191 4.742 4.550 0.001 0.000 0.286 9 Y C 1.767 177.700 175.900 0.054 0.000 1.141 9 Y CA 0.383 58.619 58.100 0.226 0.000 1.299 9 Y CB 0.359 39.026 38.460 0.344 0.000 1.030 9 Y HN 0.673 nan 8.280 nan 0.000 0.543 10 A N -0.673 122.197 122.820 0.084 0.000 2.462 10 A HA 0.296 4.617 4.320 0.001 0.000 0.261 10 A C 0.637 178.098 177.584 -0.205 0.000 1.323 10 A CA 0.345 52.348 52.037 -0.057 0.000 0.913 10 A CB -0.254 18.728 19.000 -0.031 0.000 1.028 10 A HN 0.153 nan 8.150 nan 0.000 0.511 11 T N -1.634 112.745 114.554 -0.293 0.000 2.883 11 T HA 0.550 4.900 4.350 0.001 0.000 0.296 11 T C -1.570 172.794 174.700 -0.560 0.000 1.117 11 T CA -0.400 61.438 62.100 -0.437 0.000 1.006 11 T CB 0.628 69.253 68.868 -0.406 0.000 1.191 11 T HN 0.128 nan 8.240 nan 0.000 0.508 12 Y N 3.170 123.316 120.300 -0.256 0.000 2.335 12 Y HA 0.404 4.955 4.550 0.001 0.000 0.331 12 Y C 1.322 177.000 175.900 -0.370 0.000 1.094 12 Y CA -0.316 57.654 58.100 -0.216 0.000 1.253 12 Y CB 0.469 38.892 38.460 -0.062 0.000 1.203 12 Y HN 0.500 nan 8.280 nan 0.000 0.508 13 H N 0.167 119.279 119.070 0.070 0.000 2.693 13 H HA 0.399 4.956 4.556 0.001 0.000 0.348 13 H C 0.027 175.308 175.328 -0.078 0.000 1.222 13 H CA -0.533 55.505 56.048 -0.017 0.000 1.270 13 H CB 1.733 31.492 29.762 -0.005 0.000 1.798 13 H HN 0.609 nan 8.280 nan 0.000 0.592 14 T N -1.507 112.998 114.554 -0.081 0.000 2.881 14 T HA 0.136 4.486 4.350 0.001 0.000 0.278 14 T C 1.557 176.201 174.700 -0.092 0.000 0.982 14 T CA -0.889 60.935 62.100 -0.460 0.000 0.989 14 T CB 0.836 69.450 68.868 -0.423 0.000 1.058 14 T HN 0.358 nan 8.240 nan 0.000 0.529 15 L N 0.478 121.626 121.223 -0.125 0.000 2.012 15 L HA -0.146 4.194 4.340 0.001 0.000 0.210 15 L C 2.066 178.818 176.870 -0.197 0.000 1.073 15 L CA 2.416 57.219 54.840 -0.062 0.000 0.748 15 L CB -1.161 40.812 42.059 -0.144 0.000 0.891 15 L HN 0.801 nan 8.230 nan 0.000 0.431 16 D N -0.389 119.926 120.400 -0.142 0.000 2.133 16 D HA -0.246 4.395 4.640 0.001 0.000 0.195 16 D C 2.014 178.347 176.300 0.054 0.000 0.997 16 D CA 1.528 55.505 54.000 -0.037 0.000 0.840 16 D CB -0.007 40.781 40.800 -0.020 0.000 0.947 16 D HN 0.465 nan 8.370 nan 0.000 0.452 17 E N 0.108 120.339 120.200 0.052 0.000 2.077 17 E HA -0.128 4.223 4.350 0.001 0.000 0.193 17 E C 2.229 178.929 176.600 0.167 0.000 0.989 17 E CA 0.588 57.052 56.400 0.107 0.000 0.800 17 E CB -0.055 29.700 29.700 0.092 0.000 0.746 17 E HN 0.364 nan 8.360 nan 0.000 0.452 18 I N 0.365 121.029 120.570 0.156 0.000 2.226 18 I HA -0.261 3.910 4.170 0.001 0.000 0.245 18 I C 2.057 178.388 176.117 0.358 0.000 1.100 18 I CA 0.960 62.384 61.300 0.206 0.000 1.374 18 I CB -0.220 37.880 38.000 0.166 0.000 1.057 18 I HN 0.142 nan 8.210 nan 0.000 0.413 19 Y N 0.918 121.308 120.300 0.149 0.000 2.314 19 Y HA -0.179 4.371 4.550 0.001 0.000 0.293 19 Y C 2.380 178.315 175.900 0.058 0.000 1.129 19 Y CA 0.458 58.637 58.100 0.133 0.000 1.201 19 Y CB -1.007 37.575 38.460 0.203 0.000 0.999 19 Y HN 0.239 nan 8.280 nan 0.000 0.541 20 D N -0.442 120.094 120.400 0.226 0.000 2.117 20 D HA -0.200 4.440 4.640 0.001 0.000 0.197 20 D C 2.130 178.475 176.300 0.074 0.000 0.987 20 D CA 1.011 55.082 54.000 0.119 0.000 0.829 20 D CB -0.765 40.104 40.800 0.116 0.000 0.961 20 D HN 0.328 nan 8.370 nan 0.000 0.460 21 F N 1.210 121.115 119.950 -0.075 0.000 2.126 21 F HA -0.202 4.326 4.527 0.001 0.000 0.299 21 F C 2.304 177.986 175.800 -0.197 0.000 1.096 21 F CA 1.289 59.135 58.000 -0.256 0.000 1.255 21 F CB -0.247 38.397 39.000 -0.592 0.000 0.997 21 F HN -0.162 nan 8.300 nan 0.000 0.479 22 M N 0.248 119.768 119.600 -0.133 0.000 2.080 22 M HA -0.255 4.226 4.480 0.001 0.000 0.260 22 M C 1.811 177.919 176.300 -0.320 0.000 1.068 22 M CA 2.034 57.180 55.300 -0.257 0.000 1.109 22 M CB -0.696 31.822 32.600 -0.138 0.000 1.342 22 M HN 0.087 nan 8.290 nan 0.000 0.405 23 D N 0.574 120.833 120.400 -0.234 0.000 2.123 23 D HA -0.113 4.527 4.640 0.001 0.000 0.196 23 D C 2.064 178.236 176.300 -0.214 0.000 0.992 23 D CA 1.246 55.121 54.000 -0.209 0.000 0.833 23 D CB -0.367 40.353 40.800 -0.133 0.000 0.954 23 D HN 0.331 nan 8.370 nan 0.000 0.455 24 L N 0.016 121.099 121.223 -0.234 0.000 2.046 24 L HA -0.165 4.176 4.340 0.001 0.000 0.208 24 L C 2.414 179.113 176.870 -0.286 0.000 1.077 24 L CA 0.467 55.170 54.840 -0.228 0.000 0.747 24 L CB -0.260 41.678 42.059 -0.201 0.000 0.896 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 L N -0.834 120.111 121.223 -0.464 0.000 2.046 25 L HA -0.181 4.160 4.340 0.001 0.000 0.208 25 L C 2.362 179.116 176.870 -0.193 0.000 1.077 25 L CA 1.527 56.148 54.840 -0.365 0.000 0.747 25 L CB -0.292 41.404 42.059 -0.605 0.000 0.896 25 L HN -0.071 nan 8.230 nan 0.000 0.432 26 V N -0.210 119.557 119.914 -0.244 0.000 2.295 26 V HA -0.313 3.807 4.120 0.001 0.000 0.246 26 V C 2.741 178.741 176.094 -0.157 0.000 1.049 26 V CA 1.697 63.878 62.300 -0.198 0.000 1.024 26 V CB -1.249 30.440 31.823 -0.223 0.000 0.648 26 V HN 0.593 nan 8.190 nan 0.000 0.447 27 A N -0.962 121.761 122.820 -0.162 0.000 1.978 27 A HA -0.297 4.023 4.320 0.001 0.000 0.220 27 A C 2.144 179.626 177.584 -0.170 0.000 1.170 27 A CA 2.016 53.968 52.037 -0.142 0.000 0.636 27 A CB -0.437 18.487 19.000 -0.126 0.000 0.810 27 A HN 0.674 nan 8.150 nan 0.000 0.448 28 Q N -1.410 118.259 119.800 -0.218 0.000 2.245 28 Q HA -0.020 4.321 4.340 0.001 0.000 0.201 28 Q C -0.020 175.579 176.000 -0.669 0.000 0.955 28 Q CA 0.843 56.408 55.803 -0.396 0.000 0.870 28 Q CB 0.145 28.647 28.738 -0.393 0.000 0.945 28 Q HN 0.800 nan 8.270 nan 0.000 0.461 29 H N -0.986 118.021 119.070 -0.105 0.000 2.439 29 H HA 0.182 4.739 4.556 0.001 0.000 0.230 29 H C -2.068 173.193 175.328 -0.112 0.000 1.420 29 H CA -1.644 54.352 56.048 -0.087 0.000 1.305 29 H CB 0.968 30.688 29.762 -0.070 0.000 1.667 29 H HN 0.152 nan 8.280 nan 0.000 0.515 30 P HA -0.081 nan 4.420 nan 0.000 0.226 30 P C 1.324 178.588 177.300 -0.061 0.000 1.153 30 P CA 0.918 63.974 63.100 -0.072 0.000 0.777 30 P CB 0.583 32.238 31.700 -0.076 0.000 0.794 31 E N -1.191 118.987 120.200 -0.037 0.000 2.385 31 E HA 0.030 4.380 4.350 0.001 0.000 0.194 31 E C 1.528 178.086 176.600 -0.070 0.000 1.013 31 E CA 0.428 56.803 56.400 -0.043 0.000 0.866 31 E CB -0.188 29.500 29.700 -0.020 0.000 0.832 31 E HN 0.259 nan 8.360 nan 0.000 0.500 32 L N -0.218 120.964 121.223 -0.069 0.000 2.467 32 L HA 0.207 4.548 4.340 0.001 0.000 0.213 32 L C 0.396 177.152 176.870 -0.190 0.000 1.053 32 L CA 0.372 55.140 54.840 -0.120 0.000 0.847 32 L CB 1.088 43.103 42.059 -0.073 0.000 1.075 32 L HN -0.152 nan 8.230 nan 0.000 0.479 33 V N -0.014 119.756 119.914 -0.239 0.000 2.823 33 V HA 0.802 4.923 4.120 0.001 0.000 0.312 33 V C -0.831 175.068 176.094 -0.324 0.000 1.072 33 V CA 0.201 62.226 62.300 -0.458 0.000 0.937 33 V CB 2.118 33.484 31.823 -0.761 0.000 1.013 33 V HN 0.397 nan 8.190 nan 0.000 0.430 34 S N 4.776 120.282 115.700 -0.324 0.000 2.632 34 S HA 0.668 5.139 4.470 0.001 0.000 0.289 34 S C -1.022 173.454 174.600 -0.205 0.000 1.115 34 S CA -0.887 57.187 58.200 -0.209 0.000 0.889 34 S CB 1.978 65.106 63.200 -0.119 0.000 1.116 34 S HN 0.977 nan 8.310 nan 0.000 0.486 35 K N 1.489 121.786 120.400 -0.172 0.000 2.307 35 K HA 0.594 4.915 4.320 0.001 0.000 0.263 35 K C -1.490 175.068 176.600 -0.068 0.000 0.973 35 K CA -0.719 55.461 56.287 -0.178 0.000 0.846 35 K CB 0.661 32.962 32.500 -0.332 0.000 1.100 35 K HN 0.727 nan 8.250 nan 0.000 0.438 36 L N 3.410 124.649 121.223 0.026 0.000 2.325 36 L HA 0.396 4.736 4.340 0.001 0.000 0.278 36 L C -0.162 176.815 176.870 0.179 0.000 1.023 36 L CA -0.862 54.042 54.840 0.107 0.000 0.811 36 L CB 1.841 43.986 42.059 0.143 0.000 1.249 36 L HN 0.617 nan 8.230 nan 0.000 0.431 37 Q N 3.130 123.041 119.800 0.185 0.000 2.314 37 Q HA 0.343 4.684 4.340 0.001 0.000 0.259 37 Q C 0.346 176.386 176.000 0.066 0.000 0.951 37 Q CA -0.330 55.562 55.803 0.148 0.000 0.909 37 Q CB 1.430 30.255 28.738 0.145 0.000 1.236 37 Q HN 0.781 nan 8.270 nan 0.000 0.444 38 I N 0.263 120.841 120.570 0.013 0.000 4.018 38 I HA 0.579 4.750 4.170 0.001 0.000 0.337 38 I C 0.459 176.603 176.117 0.044 0.000 1.327 38 I CA -0.105 61.211 61.300 0.027 0.000 1.100 38 I CB 0.735 38.683 38.000 -0.087 0.000 1.025 38 I HN 0.575 nan 8.210 nan 0.000 0.396 39 G N 1.044 109.847 108.800 0.005 0.000 2.323 39 G HA2 0.425 4.386 3.960 0.001 0.000 0.291 39 G HA3 0.425 4.386 3.960 0.001 0.000 0.291 39 G C -1.679 173.202 174.900 -0.032 0.000 1.278 39 G CA -1.060 44.041 45.100 0.003 0.000 0.860 39 G HN 0.118 nan 8.290 nan 0.000 0.504 40 R N -0.022 120.469 120.500 -0.014 0.000 2.686 40 R HA 0.654 4.994 4.340 0.001 0.000 0.283 40 R C 0.592 176.902 176.300 0.016 0.000 0.978 40 R CA -0.247 55.843 56.100 -0.016 0.000 0.897 40 R CB 2.056 32.345 30.300 -0.019 0.000 1.192 40 R HN 0.931 nan 8.270 nan 0.000 0.457 41 S N 1.093 116.817 115.700 0.040 0.000 2.612 41 S HA -0.086 4.385 4.470 0.001 0.000 0.253 41 S C 1.186 175.842 174.600 0.093 0.000 1.346 41 S CA -0.202 58.051 58.200 0.088 0.000 0.976 41 S CB 0.274 63.544 63.200 0.118 0.000 0.949 41 S HN 0.710 nan 8.310 nan 0.000 0.584 42 Y N 1.032 121.349 120.300 0.027 0.000 2.128 42 Y HA -0.096 4.454 4.550 0.001 0.000 0.284 42 Y C 2.219 178.128 175.900 0.015 0.000 1.154 42 Y CA 2.295 60.405 58.100 0.017 0.000 1.149 42 Y CB -0.425 38.046 38.460 0.018 0.000 0.976 42 Y HN 0.830 nan 8.280 nan 0.000 0.505 43 E N -1.020 119.203 120.200 0.038 0.000 2.502 43 E HA 0.145 4.496 4.350 0.001 0.000 0.194 43 E C 1.243 177.811 176.600 -0.054 0.000 1.062 43 E CA 0.534 56.905 56.400 -0.049 0.000 0.867 43 E CB 0.051 29.792 29.700 0.068 0.000 0.888 43 E HN 0.675 nan 8.360 nan 0.000 0.510 44 G N 1.744 110.523 108.800 -0.035 0.000 2.205 44 G HA2 -0.213 3.748 3.960 0.001 0.000 0.180 44 G HA3 -0.213 3.748 3.960 0.001 0.000 0.180 44 G C 0.074 174.980 174.900 0.009 0.000 1.004 44 G CA -0.634 44.449 45.100 -0.028 0.000 0.670 44 G HN 0.074 nan 8.290 nan 0.000 0.496 45 R N 1.756 122.279 120.500 0.039 0.000 2.490 45 R HA 0.410 4.751 4.340 0.001 0.000 0.280 45 R C -2.060 174.252 176.300 0.019 0.000 1.077 45 R CA -1.287 54.854 56.100 0.068 0.000 1.065 45 R CB 0.668 31.039 30.300 0.118 0.000 1.003 45 R HN 0.165 nan 8.270 nan 0.000 0.470 46 P HA -0.030 nan 4.420 nan 0.000 0.266 46 P C -0.527 176.545 177.300 -0.379 0.000 1.195 46 P CA 0.521 63.441 63.100 -0.301 0.000 0.768 46 P CB 0.653 32.044 31.700 -0.514 0.000 0.838 47 I N 3.597 123.952 120.570 -0.358 0.000 2.330 47 I HA 0.252 4.423 4.170 0.001 0.000 0.289 47 I C -0.205 175.724 176.117 -0.313 0.000 1.001 47 I CA -0.756 60.421 61.300 -0.205 0.000 1.193 47 I CB 0.604 38.587 38.000 -0.029 0.000 1.345 47 I HN 0.251 nan 8.210 nan 0.000 0.461 48 Y N 5.261 125.505 120.300 -0.094 0.000 2.377 48 Y HA 0.586 5.137 4.550 0.001 0.000 0.339 48 Y C -0.020 175.843 175.900 -0.062 0.000 1.011 48 Y CA -0.985 57.027 58.100 -0.147 0.000 1.093 48 Y CB 1.905 40.173 38.460 -0.320 0.000 1.201 48 Y HN 0.147 nan 8.280 nan 0.000 0.455 49 V N 4.954 124.956 119.914 0.146 0.000 2.604 49 V HA 0.447 4.568 4.120 0.001 0.000 0.305 49 V C -0.558 175.582 176.094 0.076 0.000 1.043 49 V CA -1.000 61.357 62.300 0.095 0.000 0.888 49 V CB 2.000 33.864 31.823 0.068 0.000 0.995 49 V HN 0.568 nan 8.190 nan 0.000 0.429 50 L N 4.875 126.139 121.223 0.070 0.000 2.289 50 L HA 0.570 4.911 4.340 0.001 0.000 0.285 50 L C 0.028 176.867 176.870 -0.052 0.000 1.049 50 L CA -0.370 54.446 54.840 -0.040 0.000 0.804 50 L CB 1.288 43.314 42.059 -0.055 0.000 1.195 50 L HN 0.529 nan 8.230 nan 0.000 0.428 51 K N 3.165 123.423 120.400 -0.238 0.000 2.235 51 K HA 0.487 4.808 4.320 0.001 0.000 0.266 51 K C -1.522 174.827 176.600 -0.418 0.000 0.980 51 K CA -0.489 55.561 56.287 -0.395 0.000 0.849 51 K CB 0.881 33.201 32.500 -0.300 0.000 1.098 51 K HN 0.236 nan 8.250 nan 0.000 0.445 52 F N 1.975 121.743 119.950 -0.303 0.000 2.426 52 F HA 0.380 4.908 4.527 0.001 0.000 0.348 52 F C 0.270 175.915 175.800 -0.258 0.000 1.124 52 F CA -0.486 57.389 58.000 -0.209 0.000 1.008 52 F CB 2.075 40.992 39.000 -0.138 0.000 1.139 52 F HN 0.391 nan 8.300 nan 0.000 0.452 53 S N 1.495 117.130 115.700 -0.109 0.000 2.543 53 S HA 0.340 4.811 4.470 0.001 0.000 0.271 53 S C 0.033 174.533 174.600 -0.167 0.000 1.148 53 S CA -0.408 57.714 58.200 -0.131 0.000 0.914 53 S CB 1.746 64.889 63.200 -0.096 0.000 1.096 53 S HN 0.608 nan 8.310 nan 0.000 0.471 54 T N 3.204 117.651 114.554 -0.177 0.000 3.107 54 T HA 0.535 4.886 4.350 0.001 0.000 0.249 54 T C 0.738 175.385 174.700 -0.087 0.000 1.096 54 T CA 0.976 62.971 62.100 -0.175 0.000 1.012 54 T CB -0.526 68.222 68.868 -0.201 0.000 0.977 54 T HN 1.350 nan 8.240 nan 0.000 0.527 55 G N -0.486 108.278 108.800 -0.061 0.000 2.250 55 G HA2 0.426 4.387 3.960 0.001 0.000 0.252 55 G HA3 0.426 4.387 3.960 0.001 0.000 0.252 55 G C 0.050 174.941 174.900 -0.015 0.000 1.325 55 G CA -0.355 44.726 45.100 -0.032 0.000 1.091 55 G HN 0.958 nan 8.290 nan 0.000 0.476 56 G N -1.733 107.061 108.800 -0.010 0.000 2.796 56 G HA2 0.258 4.218 3.960 0.001 0.000 0.571 56 G HA3 0.258 4.218 3.960 0.001 0.000 0.571 56 G C 0.855 175.755 174.900 -0.001 0.000 1.370 56 G CA 0.679 45.775 45.100 -0.006 0.000 0.856 56 G HN 1.875 nan 8.290 nan 0.000 0.538 57 S N -0.065 115.631 115.700 -0.007 0.000 2.356 57 S HA 0.197 4.668 4.470 0.001 0.000 0.179 57 S C 1.108 175.690 174.600 -0.029 0.000 0.940 57 S CA 0.704 58.895 58.200 -0.015 0.000 0.955 57 S CB 0.027 63.214 63.200 -0.022 0.000 0.861 57 S HN 0.625 nan 8.310 nan 0.000 0.527 58 N N 1.792 120.463 118.700 -0.048 0.000 2.886 58 N HA 0.318 5.059 4.740 0.001 0.000 0.285 58 N C -1.103 174.380 175.510 -0.046 0.000 1.706 58 N CA -0.139 52.850 53.050 -0.102 0.000 0.904 58 N CB 0.814 39.211 38.487 -0.150 0.000 1.224 58 N HN 0.046 nan 8.380 nan 0.000 0.488 59 R N 1.993 122.501 120.500 0.013 0.000 2.638 59 R HA 0.066 4.407 4.340 0.001 0.000 0.268 59 R C -2.061 174.286 176.300 0.079 0.000 1.006 59 R CA -0.601 55.525 56.100 0.043 0.000 1.088 59 R CB 0.148 30.481 30.300 0.055 0.000 0.950 59 R HN 0.255 nan 8.270 nan 0.000 0.419 60 P HA -0.021 nan 4.420 nan 0.000 0.263 60 P C -1.270 176.078 177.300 0.079 0.000 1.175 60 P CA 0.360 63.505 63.100 0.076 0.000 0.761 60 P CB 0.832 32.573 31.700 0.068 0.000 0.794 61 A N 3.783 126.613 122.820 0.017 0.000 2.430 61 A HA 0.767 5.088 4.320 0.001 0.000 0.300 61 A C -0.832 176.909 177.584 0.261 0.000 1.124 61 A CA -0.698 51.350 52.037 0.017 0.000 0.766 61 A CB 1.283 20.028 19.000 -0.425 0.000 1.328 61 A HN 0.375 nan 8.150 nan 0.000 0.424 62 I N 1.046 121.885 120.570 0.448 0.000 2.406 62 I HA 0.261 4.432 4.170 0.001 0.000 0.290 62 I C -0.691 175.891 176.117 0.775 0.000 0.999 62 I CA -0.345 61.281 61.300 0.542 0.000 1.124 62 I CB 1.318 39.509 38.000 0.318 0.000 1.289 62 I HN 0.835 nan 8.210 nan 0.000 0.441 63 W N 8.406 130.049 121.300 0.573 0.000 2.390 63 W HA 0.624 5.285 4.660 0.001 0.000 0.312 63 W C -1.650 174.949 176.519 0.132 0.000 1.123 63 W CA -0.544 56.981 57.345 0.301 0.000 1.202 63 W CB 1.504 30.845 29.460 -0.199 0.000 1.251 63 W HN 0.356 nan 8.180 nan 0.000 0.511 64 I N 5.778 126.018 120.570 -0.551 0.000 2.478 64 I HA 0.129 4.299 4.170 0.001 0.000 0.287 64 I C -0.985 174.805 176.117 -0.546 0.000 1.042 64 I CA -0.582 60.530 61.300 -0.313 0.000 1.067 64 I CB 2.090 40.128 38.000 0.064 0.000 1.233 64 I HN 0.346 nan 8.210 nan 0.000 0.431 65 D N 6.475 126.705 120.400 -0.282 0.000 2.433 65 D HA 0.806 5.446 4.640 0.001 0.000 0.236 65 D C -1.090 175.246 176.300 0.059 0.000 1.026 65 D CA -0.530 53.422 54.000 -0.079 0.000 0.884 65 D CB 2.069 43.006 40.800 0.228 0.000 1.384 65 D HN 0.234 nan 8.370 nan 0.000 0.477 66 L N 0.241 121.494 121.223 0.049 0.000 2.393 66 L HA 0.738 5.079 4.340 0.001 0.000 0.260 66 L C 1.002 177.883 176.870 0.019 0.000 1.002 66 L CA -0.609 54.252 54.840 0.035 0.000 0.818 66 L CB 2.250 44.305 42.059 -0.007 0.000 1.369 66 L HN 0.854 nan 8.230 nan 0.000 0.412 67 G N 1.004 109.805 108.800 0.002 0.000 2.147 67 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 67 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 67 G C 0.674 175.596 174.900 0.037 0.000 1.005 67 G CA 0.647 45.756 45.100 0.016 0.000 0.713 67 G HN 0.710 nan 8.290 nan 0.000 0.515 68 I N -0.572 119.968 120.570 -0.051 0.000 2.676 68 I HA 0.111 4.281 4.170 0.001 0.000 0.259 68 I C 1.049 177.132 176.117 -0.056 0.000 1.194 68 I CA 0.586 61.867 61.300 -0.032 0.000 1.473 68 I CB 0.129 38.087 38.000 -0.070 0.000 1.096 68 I HN 0.418 nan 8.210 nan 0.000 0.443 69 H N -0.388 118.690 119.070 0.014 0.000 2.581 69 H HA 0.173 4.730 4.556 0.001 0.000 0.308 69 H C 1.411 176.804 175.328 0.109 0.000 1.040 69 H CA -0.093 55.978 56.048 0.039 0.000 1.231 69 H CB 1.110 30.870 29.762 -0.004 0.000 1.396 69 H HN 0.159 nan 8.280 nan 0.000 0.467 70 S N 3.439 119.323 115.700 0.308 0.000 2.423 70 S HA -0.202 4.269 4.470 0.001 0.000 0.231 70 S C 1.903 176.777 174.600 0.457 0.000 1.014 70 S CA 0.618 59.081 58.200 0.438 0.000 0.965 70 S CB -0.063 63.468 63.200 0.552 0.000 0.785 70 S HN 0.719 nan 8.310 nan 0.000 0.495 71 R N 1.704 122.306 120.500 0.170 0.000 2.316 71 R HA 0.116 4.456 4.340 0.001 0.000 0.202 71 R C 0.175 176.492 176.300 0.027 0.000 1.029 71 R CA 0.802 56.860 56.100 -0.070 0.000 1.018 71 R CB -0.633 29.433 30.300 -0.391 0.000 0.888 71 R HN 0.434 nan 8.270 nan 0.000 0.471 72 E N 1.056 121.403 120.200 0.245 0.000 2.346 72 E HA -0.035 4.315 4.350 0.001 0.000 0.317 72 E C -0.245 176.622 176.600 0.445 0.000 1.404 72 E CA -0.490 56.133 56.400 0.372 0.000 1.534 72 E CB -0.030 29.878 29.700 0.347 0.000 1.309 72 E HN 0.363 nan 8.360 nan 0.000 0.499 73 W N 0.465 121.852 121.300 0.145 0.000 2.364 73 W HA -0.154 4.506 4.660 0.001 0.000 0.281 73 W C 1.790 178.441 176.519 0.220 0.000 1.219 73 W CA 0.044 57.451 57.345 0.104 0.000 1.220 73 W CB -0.461 28.860 29.460 -0.231 0.000 1.127 73 W HN 0.422 nan 8.180 nan 0.000 0.556 74 I N 1.196 122.042 120.570 0.460 0.000 2.423 74 I HA -0.287 3.884 4.170 0.001 0.000 0.254 74 I C 2.478 178.729 176.117 0.223 0.000 1.151 74 I CA 2.392 63.916 61.300 0.375 0.000 1.421 74 I CB -0.854 37.320 38.000 0.289 0.000 1.079 74 I HN 0.026 nan 8.210 nan 0.000 0.431 75 T N -2.596 112.079 114.554 0.201 0.000 2.851 75 T HA -0.120 4.231 4.350 0.001 0.000 0.262 75 T C 1.773 176.484 174.700 0.018 0.000 1.043 75 T CA 1.012 63.165 62.100 0.088 0.000 1.140 75 T CB -0.417 68.515 68.868 0.106 0.000 0.872 75 T HN 0.337 nan 8.240 nan 0.000 0.446 76 Q N 1.605 121.412 119.800 0.013 0.000 2.119 76 Q HA 0.352 4.692 4.340 0.001 0.000 0.201 76 Q C 2.643 178.633 176.000 -0.016 0.000 0.972 76 Q CA 1.469 57.218 55.803 -0.091 0.000 0.847 76 Q CB -0.767 27.769 28.738 -0.338 0.000 0.903 76 Q HN 0.716 nan 8.270 nan 0.000 0.433 77 A N 0.063 122.941 122.820 0.097 0.000 1.902 77 A HA -0.190 4.131 4.320 0.001 0.000 0.217 77 A C 2.215 179.825 177.584 0.044 0.000 1.181 77 A CA 1.897 54.008 52.037 0.123 0.000 0.623 77 A CB -0.947 18.171 19.000 0.196 0.000 0.818 77 A HN 0.367 nan 8.150 nan 0.000 0.443 78 T N -0.299 114.227 114.554 -0.047 0.000 2.788 78 T HA -0.032 4.318 4.350 0.001 0.000 0.268 78 T C 1.916 176.403 174.700 -0.355 0.000 1.044 78 T CA 1.379 63.343 62.100 -0.227 0.000 1.139 78 T CB -0.499 68.159 68.868 -0.349 0.000 0.867 78 T HN 0.587 nan 8.240 nan 0.000 0.454 79 G N 0.965 109.612 108.800 -0.255 0.000 2.408 79 G HA2 -0.137 3.823 3.960 0.001 0.000 0.217 79 G HA3 -0.137 3.823 3.960 0.001 0.000 0.217 79 G C 1.689 176.563 174.900 -0.043 0.000 1.150 79 G CA 0.658 45.654 45.100 -0.174 0.000 0.776 79 G HN 0.428 nan 8.290 nan 0.000 0.542 80 V N -0.477 119.407 119.914 -0.050 0.000 2.332 80 V HA -0.192 3.928 4.120 0.001 0.000 0.248 80 V C 2.246 178.323 176.094 -0.029 0.000 1.055 80 V CA 1.944 64.142 62.300 -0.170 0.000 1.038 80 V CB -0.554 31.059 31.823 -0.349 0.000 0.651 80 V HN 0.641 nan 8.190 nan 0.000 0.450 81 W N -0.242 121.006 121.300 -0.086 0.000 2.381 81 W HA -0.122 4.538 4.660 0.001 0.000 0.301 81 W C 2.229 178.639 176.519 -0.182 0.000 1.205 81 W CA 1.112 58.386 57.345 -0.118 0.000 1.285 81 W CB -0.273 29.128 29.460 -0.098 0.000 1.133 81 W HN 0.195 nan 8.180 nan 0.000 0.521 82 F N 0.929 120.757 119.950 -0.204 0.000 2.091 82 F HA -0.253 4.275 4.527 0.001 0.000 0.299 82 F C 2.538 177.569 175.800 -1.282 0.000 1.103 82 F CA 1.637 59.179 58.000 -0.763 0.000 1.228 82 F CB -1.732 36.928 39.000 -0.566 0.000 0.984 82 F HN 0.011 nan 8.300 nan 0.000 0.477 83 A N -0.499 122.049 122.820 -0.454 0.000 1.902 83 A HA -0.247 4.074 4.320 0.001 0.000 0.217 83 A C 2.236 179.719 177.584 -0.168 0.000 1.181 83 A CA 2.066 53.984 52.037 -0.198 0.000 0.623 83 A CB -0.659 18.533 19.000 0.320 0.000 0.818 83 A HN 0.263 nan 8.150 nan 0.000 0.443 84 K N 0.356 120.659 120.400 -0.163 0.000 2.025 84 K HA -0.131 4.189 4.320 0.001 0.000 0.207 84 K C 2.018 178.282 176.600 -0.560 0.000 1.049 84 K CA 2.062 58.206 56.287 -0.238 0.000 0.933 84 K CB -0.307 32.029 32.500 -0.273 0.000 0.714 84 K HN 0.388 nan 8.250 nan 0.000 0.438 85 K N -0.793 119.030 120.400 -0.961 0.000 2.152 85 K HA -0.133 4.187 4.320 0.001 0.000 0.206 85 K C 1.641 177.753 176.600 -0.815 0.000 1.048 85 K CA 1.508 57.128 56.287 -1.112 0.000 0.933 85 K CB -0.198 31.320 32.500 -1.636 0.000 0.721 85 K HN 0.081 nan 8.250 nan 0.000 0.447 86 F N 0.693 120.190 119.950 -0.754 0.000 2.206 86 F HA -0.079 4.449 4.527 0.001 0.000 0.298 86 F C 2.584 178.291 175.800 -0.154 0.000 1.090 86 F CA 1.474 59.108 58.000 -0.611 0.000 1.323 86 F CB -1.371 37.233 39.000 -0.660 0.000 1.028 86 F HN 0.208 nan 8.300 nan 0.000 0.492 87 T N -2.717 111.827 114.554 -0.017 0.000 3.055 87 T HA -0.056 4.295 4.350 0.001 0.000 0.265 87 T C 1.561 176.175 174.700 -0.144 0.000 1.111 87 T CA 1.013 63.024 62.100 -0.149 0.000 1.118 87 T CB -0.285 68.207 68.868 -0.625 0.000 0.909 87 T HN 0.333 nan 8.240 nan 0.000 0.501 88 E N 1.081 121.170 120.200 -0.185 0.000 2.076 88 E HA 0.013 4.364 4.350 0.001 0.000 0.190 88 E C 1.789 178.344 176.600 -0.076 0.000 0.979 88 E CA 0.724 57.035 56.400 -0.148 0.000 0.807 88 E CB -0.043 29.505 29.700 -0.253 0.000 0.761 88 E HN 0.395 nan 8.360 nan 0.000 0.454 89 N N -0.132 118.520 118.700 -0.080 0.000 2.424 89 N HA -0.055 4.685 4.740 0.001 0.000 0.178 89 N C -0.281 175.370 175.510 0.236 0.000 1.060 89 N CA 0.171 53.242 53.050 0.037 0.000 0.901 89 N CB 0.040 38.503 38.487 -0.040 0.000 0.979 89 N HN 0.113 nan 8.380 nan 0.000 0.451 90 Y N 0.711 121.181 120.300 0.283 0.000 2.496 90 Y HA 0.350 4.901 4.550 0.001 0.000 0.334 90 Y C 1.430 177.386 175.900 0.094 0.000 1.080 90 Y CA 0.509 58.750 58.100 0.235 0.000 1.355 90 Y CB 0.041 38.611 38.460 0.184 0.000 1.193 90 Y HN 0.266 nan 8.280 nan 0.000 0.523 91 G N 4.304 112.589 108.800 -0.858 0.000 2.195 91 G HA2 -0.242 3.719 3.960 0.001 0.000 0.246 91 G HA3 -0.242 3.719 3.960 0.001 0.000 0.246 91 G C 0.733 175.508 174.900 -0.208 0.000 0.984 91 G CA 0.519 45.317 45.100 -0.504 0.000 0.633 91 G HN 0.537 nan 8.290 nan 0.000 0.525 92 Q N -0.409 119.317 119.800 -0.124 0.000 2.586 92 Q HA 0.162 4.503 4.340 0.001 0.000 0.243 92 Q C 0.837 176.825 176.000 -0.019 0.000 0.846 92 Q CA 0.030 55.802 55.803 -0.051 0.000 0.959 92 Q CB -0.092 28.633 28.738 -0.021 0.000 1.227 92 Q HN 0.518 nan 8.270 nan 0.000 0.611 93 N N 2.385 121.103 118.700 0.030 0.000 2.458 93 N HA 0.066 4.806 4.740 0.001 0.000 0.270 93 N C -2.048 173.483 175.510 0.034 0.000 1.102 93 N CA -1.455 51.639 53.050 0.072 0.000 0.967 93 N CB 2.048 40.645 38.487 0.183 0.000 1.078 93 N HN -0.185 nan 8.380 nan 0.000 0.471 94 P HA -0.087 nan 4.420 nan 0.000 0.214 94 P C 1.165 178.461 177.300 -0.007 0.000 1.163 94 P CA 1.189 64.279 63.100 -0.017 0.000 0.883 94 P CB 0.281 31.972 31.700 -0.014 0.000 0.788 95 S N -0.814 114.904 115.700 0.030 0.000 2.354 95 S HA -0.198 4.272 4.470 0.001 0.000 0.219 95 S C 1.749 176.392 174.600 0.072 0.000 1.035 95 S CA 1.321 59.543 58.200 0.037 0.000 1.037 95 S CB -1.531 61.695 63.200 0.044 0.000 0.956 95 S HN 0.124 nan 8.310 nan 0.000 0.428 96 F N 2.350 122.315 119.950 0.025 0.000 2.091 96 F HA -0.229 4.299 4.527 0.001 0.000 0.299 96 F C 2.564 178.399 175.800 0.059 0.000 1.103 96 F CA 1.715 59.756 58.000 0.068 0.000 1.228 96 F CB -0.708 38.397 39.000 0.175 0.000 0.984 96 F HN 0.152 nan 8.300 nan 0.000 0.477 97 T N 0.351 114.807 114.554 -0.163 0.000 2.737 97 T HA -0.253 4.098 4.350 0.001 0.000 0.269 97 T C 2.048 176.663 174.700 -0.141 0.000 1.040 97 T CA 1.327 63.271 62.100 -0.261 0.000 1.142 97 T CB -0.721 67.954 68.868 -0.322 0.000 0.861 97 T HN 0.417 nan 8.240 nan 0.000 0.456 98 A N 0.649 123.399 122.820 -0.117 0.000 1.968 98 A HA 0.092 4.413 4.320 0.001 0.000 0.217 98 A C 2.260 179.782 177.584 -0.104 0.000 1.169 98 A CA 0.789 52.776 52.037 -0.084 0.000 0.638 98 A CB -0.595 18.369 19.000 -0.060 0.000 0.812 98 A HN 0.518 nan 8.150 nan 0.000 0.446 99 I N -0.564 119.912 120.570 -0.157 0.000 2.163 99 I HA -0.222 3.949 4.170 0.001 0.000 0.240 99 I C 2.282 178.274 176.117 -0.208 0.000 1.081 99 I CA 1.153 62.352 61.300 -0.168 0.000 1.353 99 I CB -0.291 37.608 38.000 -0.167 0.000 1.054 99 I HN 0.250 nan 8.210 nan 0.000 0.407 100 L N 0.384 121.397 121.223 -0.350 0.000 2.362 100 L HA -0.198 4.143 4.340 0.001 0.000 0.219 100 L C 1.591 178.378 176.870 -0.138 0.000 1.134 100 L CA 0.911 55.576 54.840 -0.291 0.000 0.807 100 L CB -0.480 41.321 42.059 -0.431 0.000 0.927 100 L HN 0.278 nan 8.230 nan 0.000 0.447 101 D N -1.060 119.311 120.400 -0.049 0.000 2.312 101 D HA -0.073 4.568 4.640 0.001 0.000 0.211 101 D C 1.880 178.159 176.300 -0.035 0.000 0.964 101 D CA 0.825 54.818 54.000 -0.012 0.000 0.877 101 D CB 0.386 41.197 40.800 0.018 0.000 0.924 101 D HN 0.169 nan 8.370 nan 0.000 0.515 102 S N -1.285 114.386 115.700 -0.048 0.000 2.559 102 S HA 0.293 4.763 4.470 0.001 0.000 0.226 102 S C 0.700 175.285 174.600 -0.025 0.000 1.030 102 S CA -0.213 57.968 58.200 -0.031 0.000 0.956 102 S CB 1.302 64.486 63.200 -0.027 0.000 0.900 102 S HN 0.058 nan 8.310 nan 0.000 0.510 103 M N 1.364 120.939 119.600 -0.042 0.000 2.619 103 M HA 0.467 4.948 4.480 0.001 0.000 0.297 103 M C -1.746 174.536 176.300 -0.031 0.000 1.229 103 M CA -0.739 54.553 55.300 -0.013 0.000 0.860 103 M CB 1.936 34.536 32.600 -0.000 0.000 1.741 103 M HN -0.132 nan 8.290 nan 0.000 0.462 104 D N 1.406 121.823 120.400 0.027 0.000 2.268 104 D HA 0.662 5.303 4.640 0.001 0.000 0.249 104 D C -0.918 175.392 176.300 0.017 0.000 1.008 104 D CA -0.142 53.854 54.000 -0.007 0.000 0.939 104 D CB 1.825 42.656 40.800 0.051 0.000 1.170 104 D HN 0.389 nan 8.370 nan 0.000 0.468 105 I N 1.153 121.665 120.570 -0.095 0.000 2.436 105 I HA 0.289 4.460 4.170 0.001 0.000 0.289 105 I C -0.882 175.181 176.117 -0.090 0.000 1.010 105 I CA -0.750 60.549 61.300 -0.002 0.000 1.098 105 I CB 1.139 39.026 38.000 -0.189 0.000 1.266 105 I HN 0.048 nan 8.210 nan 0.000 0.434 106 F N 6.680 126.823 119.950 0.322 0.000 2.427 106 F HA 0.536 5.064 4.527 0.001 0.000 0.346 106 F C -0.302 175.495 175.800 -0.005 0.000 1.120 106 F CA -0.748 57.416 58.000 0.273 0.000 1.033 106 F CB 1.550 40.856 39.000 0.510 0.000 1.126 106 F HN 0.211 nan 8.300 nan 0.000 0.462 107 L N 3.529 124.835 121.223 0.139 0.000 2.372 107 L HA 0.442 4.783 4.340 0.001 0.000 0.274 107 L C -0.757 176.097 176.870 -0.027 0.000 0.988 107 L CA -0.290 54.591 54.840 0.068 0.000 0.833 107 L CB 1.592 43.862 42.059 0.351 0.000 1.236 107 L HN 0.651 nan 8.230 nan 0.000 0.410 108 E N 4.725 124.810 120.200 -0.192 0.000 2.101 108 E HA 0.273 4.624 4.350 0.001 0.000 0.260 108 E C 0.511 177.119 176.600 0.014 0.000 0.897 108 E CA -0.179 56.183 56.400 -0.064 0.000 0.744 108 E CB 0.787 30.445 29.700 -0.069 0.000 1.140 108 E HN 0.785 nan 8.360 nan 0.000 0.419 109 I N 2.854 123.464 120.570 0.066 0.000 2.286 109 I HA -0.098 4.073 4.170 0.001 0.000 0.245 109 I C 0.410 176.530 176.117 0.005 0.000 1.104 109 I CA 0.652 61.978 61.300 0.044 0.000 1.397 109 I CB 0.341 38.389 38.000 0.079 0.000 1.072 109 I HN 0.281 nan 8.210 nan 0.000 0.417 110 V N 1.013 120.964 119.914 0.062 0.000 2.289 110 V HA 0.140 4.260 4.120 0.001 0.000 0.272 110 V C 0.770 176.934 176.094 0.117 0.000 1.026 110 V CA -0.213 62.095 62.300 0.013 0.000 0.807 110 V CB 0.697 32.548 31.823 0.046 0.000 1.044 110 V HN 0.162 nan 8.190 nan 0.000 0.443 111 T N 1.429 116.054 114.554 0.118 0.000 3.023 111 T HA -0.054 4.297 4.350 0.001 0.000 0.266 111 T C 0.951 175.757 174.700 0.177 0.000 1.093 111 T CA 1.145 63.350 62.100 0.175 0.000 1.129 111 T CB -0.161 68.830 68.868 0.205 0.000 0.899 111 T HN 0.677 nan 8.240 nan 0.000 0.491 112 N N 1.272 120.079 118.700 0.179 0.000 2.841 112 N HA 0.147 4.887 4.740 0.001 0.000 0.257 112 N C -2.190 173.476 175.510 0.259 0.000 1.396 112 N CA -1.961 51.217 53.050 0.213 0.000 0.823 112 N CB 1.503 40.127 38.487 0.228 0.000 1.162 112 N HN -0.032 nan 8.380 nan 0.000 0.503 113 P HA -0.110 nan 4.420 nan 0.000 0.218 113 P C 0.325 177.787 177.300 0.271 0.000 1.149 113 P CA 1.265 64.526 63.100 0.268 0.000 0.817 113 P CB 0.259 32.101 31.700 0.236 0.000 0.785 114 N N -0.165 118.673 118.700 0.231 0.000 2.216 114 N HA -0.063 4.678 4.740 0.001 0.000 0.183 114 N C 2.182 177.836 175.510 0.240 0.000 1.017 114 N CA 0.914 54.083 53.050 0.197 0.000 0.861 114 N CB -0.587 37.998 38.487 0.163 0.000 0.986 114 N HN 0.154 nan 8.380 nan 0.000 0.428 115 G N 0.566 109.563 108.800 0.329 0.000 2.408 115 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 115 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 115 G C 1.239 176.455 174.900 0.526 0.000 1.150 115 G CA 0.130 45.518 45.100 0.480 0.000 0.776 115 G HN 0.278 nan 8.290 nan 0.000 0.542 116 F N 2.061 122.208 119.950 0.327 0.000 2.146 116 F HA 0.071 4.598 4.527 0.001 0.000 0.298 116 F C 2.883 178.905 175.800 0.369 0.000 1.096 116 F CA 1.258 59.462 58.000 0.341 0.000 1.275 116 F CB 0.041 39.180 39.000 0.230 0.000 1.008 116 F HN 0.238 nan 8.300 nan 0.000 0.480 117 A N 0.256 123.173 122.820 0.162 0.000 1.892 117 A HA -0.311 4.010 4.320 0.001 0.000 0.218 117 A C 2.124 179.779 177.584 0.118 0.000 1.188 117 A CA 1.948 54.025 52.037 0.066 0.000 0.631 117 A CB -1.702 17.350 19.000 0.088 0.000 0.822 117 A HN 0.575 nan 8.150 nan 0.000 0.447 118 F N 1.470 121.421 119.950 0.002 0.000 2.216 118 F HA -0.192 4.336 4.527 0.001 0.000 0.300 118 F C 2.744 178.542 175.800 -0.002 0.000 1.085 118 F CA 2.073 60.028 58.000 -0.076 0.000 1.326 118 F CB -0.085 38.748 39.000 -0.277 0.000 1.027 118 F HN 0.392 nan 8.300 nan 0.000 0.497 119 T N -3.589 111.050 114.554 0.142 0.000 2.995 119 T HA -0.158 4.193 4.350 0.001 0.000 0.269 119 T C 1.771 176.425 174.700 -0.076 0.000 1.091 119 T CA 1.320 63.457 62.100 0.062 0.000 1.128 119 T CB -0.587 68.431 68.868 0.250 0.000 0.891 119 T HN 0.407 nan 8.240 nan 0.000 0.492 120 H N 1.358 120.416 119.070 -0.019 0.000 2.431 120 H HA 0.128 4.685 4.556 0.001 0.000 0.295 120 H C 2.819 178.078 175.328 -0.115 0.000 1.038 120 H CA 1.639 57.662 56.048 -0.042 0.000 1.360 120 H CB 0.093 29.751 29.762 -0.174 0.000 1.433 120 H HN 0.621 nan 8.280 nan 0.000 0.536 121 S N -0.576 115.070 115.700 -0.091 0.000 2.478 121 S HA 0.047 4.518 4.470 0.001 0.000 0.222 121 S C 1.447 175.875 174.600 -0.287 0.000 1.008 121 S CA 0.472 58.581 58.200 -0.153 0.000 0.928 121 S CB 0.608 63.734 63.200 -0.124 0.000 0.781 121 S HN 0.370 nan 8.310 nan 0.000 0.518 122 E N -0.280 119.611 120.200 -0.514 0.000 2.756 122 E HA 0.180 4.530 4.350 0.001 0.000 0.218 122 E C -0.891 175.393 176.600 -0.526 0.000 1.042 122 E CA -0.025 56.008 56.400 -0.611 0.000 1.713 122 E CB 0.495 29.591 29.700 -1.007 0.000 2.443 122 E HN 0.363 nan 8.360 nan 0.000 1.080 123 N N 0.788 119.152 118.700 -0.559 0.000 2.571 123 N HA 0.104 4.845 4.740 0.001 0.000 0.286 123 N C 0.008 175.477 175.510 -0.070 0.000 1.138 123 N CA -0.020 52.919 53.050 -0.185 0.000 0.859 123 N CB 1.459 39.984 38.487 0.063 0.000 1.414 123 N HN -0.126 nan 8.380 nan 0.000 0.529 124 R N 3.162 123.575 120.500 -0.146 0.000 2.200 124 R HA 0.137 4.478 4.340 0.001 0.000 0.234 124 R C 0.476 176.630 176.300 -0.243 0.000 1.127 124 R CA 1.548 57.486 56.100 -0.270 0.000 0.989 124 R CB -0.157 29.934 30.300 -0.349 0.000 0.869 124 R HN 0.676 nan 8.270 nan 0.000 0.459 125 L N -0.099 121.062 121.223 -0.103 0.000 2.965 125 L HA 0.246 4.587 4.340 0.001 0.000 0.254 125 L C -0.040 176.794 176.870 -0.060 0.000 1.220 125 L CA -0.727 54.026 54.840 -0.145 0.000 1.023 125 L CB 0.010 42.003 42.059 -0.109 0.000 1.355 125 L HN 0.203 nan 8.230 nan 0.000 0.545 126 W N 2.160 123.439 121.300 -0.036 0.000 2.251 126 W HA 0.036 4.697 4.660 0.001 0.000 0.327 126 W C 0.947 177.477 176.519 0.019 0.000 1.361 126 W CA 0.249 57.635 57.345 0.069 0.000 1.234 126 W CB 0.882 30.527 29.460 0.308 0.000 1.212 126 W HN 0.262 nan 8.180 nan 0.000 0.557 127 R N 3.606 123.708 120.500 -0.663 0.000 2.191 127 R HA 0.080 4.420 4.340 0.001 0.000 0.196 127 R C 0.491 176.633 176.300 -0.264 0.000 0.991 127 R CA 0.378 56.238 56.100 -0.400 0.000 1.075 127 R CB 0.238 30.263 30.300 -0.459 0.000 1.040 127 R HN 0.330 nan 8.270 nan 0.000 0.526 128 K N 0.659 120.700 120.400 -0.598 0.000 2.362 128 K HA 0.134 4.454 4.320 0.001 0.000 0.245 128 K C 0.375 177.130 176.600 0.258 0.000 1.040 128 K CA 0.022 56.233 56.287 -0.127 0.000 0.961 128 K CB 0.799 33.179 32.500 -0.200 0.000 1.252 128 K HN 0.100 nan 8.250 nan 0.000 0.503 129 T N -1.292 113.408 114.554 0.244 0.000 2.715 129 T HA 0.127 4.478 4.350 0.001 0.000 0.320 129 T C 0.839 175.717 174.700 0.297 0.000 1.046 129 T CA -0.149 62.102 62.100 0.251 0.000 0.983 129 T CB 0.457 69.393 68.868 0.113 0.000 1.183 129 T HN 0.408 nan 8.240 nan 0.000 0.522 130 R N -0.244 120.319 120.500 0.106 0.000 2.577 130 R HA 0.360 4.701 4.340 0.001 0.000 0.344 130 R C 0.054 176.195 176.300 -0.264 0.000 1.037 130 R CA -0.233 55.839 56.100 -0.048 0.000 1.102 130 R CB -0.102 30.168 30.300 -0.051 0.000 1.313 130 R HN 0.723 nan 8.270 nan 0.000 0.561 131 S N -0.629 114.782 115.700 -0.480 0.000 2.576 131 S HA 0.312 4.782 4.470 0.001 0.000 0.276 131 S C 0.027 174.310 174.600 -0.529 0.000 1.339 131 S CA -0.647 56.886 58.200 -1.112 0.000 1.039 131 S CB 1.964 64.601 63.200 -0.937 0.000 0.902 131 S HN -0.085 nan 8.310 nan 0.000 0.516 132 V N 2.360 121.967 119.914 -0.512 0.000 2.581 132 V HA 0.721 4.842 4.120 0.001 0.000 0.303 132 V C 0.130 176.187 176.094 -0.062 0.000 1.041 132 V CA -0.434 61.778 62.300 -0.146 0.000 0.907 132 V CB 1.834 33.649 31.823 -0.014 0.000 0.994 132 V HN 1.084 nan 8.190 nan 0.000 0.442 133 T N 1.171 115.714 114.554 -0.017 0.000 2.816 133 T HA 0.581 4.931 4.350 0.001 0.000 0.299 133 T C 0.332 175.046 174.700 0.024 0.000 1.230 133 T CA 0.163 62.278 62.100 0.025 0.000 1.007 133 T CB 1.762 70.649 68.868 0.031 0.000 1.289 133 T HN 1.233 nan 8.240 nan 0.000 0.508 134 S N 1.601 117.323 115.700 0.036 0.000 4.150 134 S HA -0.303 4.168 4.470 0.001 0.000 0.551 134 S C 1.551 176.162 174.600 0.018 0.000 1.874 134 S CA 1.703 59.922 58.200 0.033 0.000 4.241 134 S CB -2.255 60.972 63.200 0.045 0.000 0.292 134 S HN 1.451 nan 8.310 nan 0.000 0.469 135 S N 1.274 116.983 115.700 0.015 0.000 2.603 135 S HA 0.578 5.049 4.470 0.001 0.000 0.220 135 S C 0.530 175.117 174.600 -0.022 0.000 0.967 135 S CA 0.428 58.630 58.200 0.002 0.000 0.920 135 S CB 0.093 63.300 63.200 0.011 0.000 0.773 135 S HN 1.175 nan 8.310 nan 0.000 0.529 136 S N 0.155 115.838 115.700 -0.029 0.000 2.537 136 S HA 0.534 5.005 4.470 0.001 0.000 0.270 136 S C -0.751 173.828 174.600 -0.035 0.000 1.142 136 S CA -0.777 57.393 58.200 -0.050 0.000 0.870 136 S CB 0.775 63.915 63.200 -0.099 0.000 1.112 136 S HN 0.112 nan 8.310 nan 0.000 0.466 137 L N 2.147 123.352 121.223 -0.031 0.000 2.672 137 L HA 0.400 4.741 4.340 0.001 0.000 0.236 137 L C 0.020 176.879 176.870 -0.018 0.000 1.186 137 L CA 0.151 54.980 54.840 -0.020 0.000 0.977 137 L CB -0.558 41.494 42.059 -0.012 0.000 1.203 137 L HN 0.434 nan 8.230 nan 0.000 0.448 138 c N -0.263 118.318 118.600 -0.032 0.000 2.329 138 c HA 0.626 5.197 4.570 0.001 0.000 0.329 138 c C 0.642 174.737 174.090 0.008 0.000 1.275 138 c CA -0.998 55.325 56.329 -0.009 0.000 1.726 138 c CB 1.520 44.000 42.510 -0.051 0.000 2.291 138 c HN 0.111 nan 8.230 nan 0.000 0.514 139 V N 3.442 123.401 119.914 0.075 0.000 2.686 139 V HA 0.831 4.951 4.120 0.001 0.000 0.295 139 V C 0.670 176.892 176.094 0.213 0.000 1.057 139 V CA 0.657 63.002 62.300 0.074 0.000 1.012 139 V CB 0.821 32.611 31.823 -0.056 0.000 1.006 139 V HN 1.385 nan 8.190 nan 0.000 0.477 140 G N 2.552 111.434 108.800 0.136 0.000 2.788 140 G HA2 0.058 4.018 3.960 0.001 0.000 0.686 140 G HA3 0.058 4.018 3.960 0.001 0.000 0.686 140 G C -1.244 173.761 174.900 0.175 0.000 1.147 140 G CA -0.508 44.716 45.100 0.207 0.000 0.755 140 G HN 0.846 nan 8.290 nan 0.000 0.634 141 V N 2.337 122.320 119.914 0.115 0.000 2.628 141 V HA 0.516 4.637 4.120 0.001 0.000 0.306 141 V C 0.190 176.323 176.094 0.065 0.000 1.045 141 V CA -0.646 61.700 62.300 0.077 0.000 0.905 141 V CB 1.925 33.718 31.823 -0.050 0.000 0.997 141 V HN 0.923 nan 8.190 nan 0.000 0.436 142 D N 3.264 123.702 120.400 0.063 0.000 2.346 142 D HA 0.142 4.783 4.640 0.001 0.000 0.267 142 D C 0.986 177.405 176.300 0.199 0.000 1.320 142 D CA 0.430 54.512 54.000 0.136 0.000 0.951 142 D CB 1.544 42.419 40.800 0.125 0.000 1.079 142 D HN 0.677 nan 8.370 nan 0.000 0.509 143 A N 4.386 127.343 122.820 0.227 0.000 2.172 143 A HA -0.163 4.158 4.320 0.001 0.000 0.216 143 A C 1.683 179.492 177.584 0.374 0.000 1.154 143 A CA 0.442 52.605 52.037 0.209 0.000 0.701 143 A CB -0.150 18.954 19.000 0.174 0.000 0.789 143 A HN 0.496 nan 8.150 nan 0.000 0.465 144 N N -0.705 118.232 118.700 0.395 0.000 2.346 144 N HA 0.146 4.886 4.740 0.001 0.000 0.225 144 N C 0.662 176.418 175.510 0.410 0.000 1.144 144 N CA 0.152 53.464 53.050 0.436 0.000 0.837 144 N CB -0.149 38.582 38.487 0.408 0.000 1.069 144 N HN 0.307 nan 8.380 nan 0.000 0.487 145 R N -1.122 119.601 120.500 0.371 0.000 2.566 145 R HA 0.323 4.664 4.340 0.001 0.000 0.388 145 R C 0.618 177.104 176.300 0.310 0.000 0.989 145 R CA -0.016 56.250 56.100 0.277 0.000 1.164 145 R CB 0.036 30.435 30.300 0.164 0.000 1.459 145 R HN 0.118 nan 8.270 nan 0.000 0.553 146 N N -0.500 118.423 118.700 0.372 0.000 2.236 146 N HA 0.034 4.775 4.740 0.001 0.000 0.196 146 N C -0.723 174.842 175.510 0.092 0.000 1.114 146 N CA -0.066 53.130 53.050 0.244 0.000 0.859 146 N CB 0.444 38.916 38.487 -0.025 0.000 0.982 146 N HN 0.006 nan 8.380 nan 0.000 0.493 147 W N 0.818 122.171 121.300 0.088 0.000 2.359 147 W HA 0.233 4.894 4.660 0.002 0.000 0.344 147 W C 0.442 176.980 176.519 0.032 0.000 1.170 147 W CA -0.549 56.758 57.345 -0.062 0.000 1.296 147 W CB 0.392 29.828 29.460 -0.041 0.000 1.197 147 W HN -0.064 nan 8.180 nan 0.000 0.618 148 D N 1.517 122.022 120.400 0.175 0.000 2.713 148 D HA 0.419 5.060 4.640 0.001 0.000 0.229 148 D C -0.984 175.497 176.300 0.302 0.000 1.136 148 D CA 0.088 54.198 54.000 0.183 0.000 1.010 148 D CB -0.551 40.308 40.800 0.098 0.000 1.084 148 D HN 0.341 nan 8.370 nan 0.000 0.495 149 A N 0.748 123.683 122.820 0.192 0.000 2.499 149 A HA 0.598 4.918 4.320 0.001 0.000 0.280 149 A C 0.987 178.270 177.584 -0.502 0.000 1.135 149 A CA -0.318 51.676 52.037 -0.072 0.000 0.744 149 A CB 0.916 20.008 19.000 0.152 0.000 1.213 149 A HN 0.475 nan 8.150 nan 0.000 0.434 150 G N 1.202 109.506 108.800 -0.826 0.000 2.233 150 G HA2 -0.249 3.711 3.960 0.001 0.000 0.270 150 G HA3 -0.249 3.711 3.960 0.001 0.000 0.270 150 G C 0.169 174.921 174.900 -0.246 0.000 1.011 150 G CA 0.546 45.194 45.100 -0.753 0.000 0.762 150 G HN 1.676 nan 8.290 nan 0.000 0.511 151 F N 0.811 120.628 119.950 -0.222 0.000 2.612 151 F HA 0.349 4.876 4.527 0.001 0.000 0.389 151 F C 1.604 177.271 175.800 -0.220 0.000 1.055 151 F CA 1.719 59.617 58.000 -0.170 0.000 1.232 151 F CB 0.367 39.284 39.000 -0.138 0.000 1.044 151 F HN 1.048 nan 8.300 nan 0.000 0.560 152 G N 3.886 112.050 108.800 -1.060 0.000 2.217 152 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 152 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 152 G C 0.650 175.342 174.900 -0.347 0.000 0.990 152 G CA 0.189 44.721 45.100 -0.947 0.000 0.627 152 G HN 0.692 nan 8.290 nan 0.000 0.522 153 K N 0.803 121.077 120.400 -0.210 0.000 2.132 153 K HA 0.620 4.941 4.320 0.001 0.000 0.240 153 K C 1.227 177.809 176.600 -0.030 0.000 1.036 153 K CA -0.045 56.197 56.287 -0.075 0.000 0.888 153 K CB 0.404 32.890 32.500 -0.024 0.000 1.071 153 K HN 0.616 nan 8.250 nan 0.000 0.502 154 A N -0.002 122.822 122.820 0.007 0.000 2.565 154 A HA 0.322 4.642 4.320 0.001 0.000 0.237 154 A C 0.920 178.521 177.584 0.029 0.000 1.053 154 A CA 1.049 53.096 52.037 0.017 0.000 0.755 154 A CB -0.604 18.408 19.000 0.021 0.000 0.980 154 A HN 0.876 nan 8.150 nan 0.000 0.506 155 G N -0.274 108.535 108.800 0.014 0.000 2.154 155 G HA2 0.394 4.355 3.960 0.001 0.000 0.186 155 G HA3 0.394 4.355 3.960 0.001 0.000 0.186 155 G C 0.089 174.998 174.900 0.014 0.000 1.000 155 G CA 0.354 45.466 45.100 0.020 0.000 0.664 155 G HN 2.468 nan 8.290 nan 0.000 0.513 156 A N -0.998 121.829 122.820 0.012 0.000 2.604 156 A HA 0.933 5.254 4.320 0.001 0.000 0.295 156 A C -0.214 177.382 177.584 0.021 0.000 1.067 156 A CA 0.546 52.600 52.037 0.028 0.000 0.683 156 A CB 1.252 20.297 19.000 0.075 0.000 1.281 156 A HN 1.711 nan 8.150 nan 0.000 0.407 157 S N -0.320 115.359 115.700 -0.036 0.000 2.608 157 S HA 0.556 5.027 4.470 0.001 0.000 0.291 157 S C 1.061 175.530 174.600 -0.219 0.000 1.146 157 S CA 0.282 58.438 58.200 -0.074 0.000 1.043 157 S CB 1.098 64.263 63.200 -0.059 0.000 1.037 157 S HN 1.687 nan 8.310 nan 0.000 0.520 158 S N 1.719 117.326 115.700 -0.154 0.000 2.524 158 S HA 0.171 4.641 4.470 0.001 0.000 0.215 158 S C 0.453 174.991 174.600 -0.105 0.000 0.986 158 S CA -0.142 57.967 58.200 -0.152 0.000 0.911 158 S CB -0.432 62.773 63.200 0.008 0.000 0.805 158 S HN 0.799 nan 8.310 nan 0.000 0.501 159 S N 2.088 117.680 115.700 -0.180 0.000 2.513 159 S HA 0.435 4.906 4.470 0.001 0.000 0.276 159 S C -2.247 171.947 174.600 -0.678 0.000 1.254 159 S CA -1.205 56.800 58.200 -0.324 0.000 1.053 159 S CB 1.105 64.185 63.200 -0.200 0.000 0.958 159 S HN -0.029 nan 8.310 nan 0.000 0.491 160 P HA 0.015 nan 4.420 nan 0.000 0.221 160 P C 0.540 177.510 177.300 -0.549 0.000 1.145 160 P CA 0.736 63.093 63.100 -1.239 0.000 0.795 160 P CB -0.066 31.217 31.700 -0.695 0.000 0.775 161 c N -2.148 116.250 118.600 -0.338 0.000 2.618 161 c HA 0.190 4.761 4.570 0.001 0.000 0.264 161 c C 1.497 175.500 174.090 -0.145 0.000 1.334 161 c CA -0.120 56.104 56.329 -0.175 0.000 1.731 161 c CB -1.462 40.975 42.510 -0.122 0.000 1.852 161 c HN 0.207 nan 8.230 nan 0.000 0.566 162 S N 0.878 116.479 115.700 -0.165 0.000 2.576 162 S HA 0.045 4.515 4.470 0.001 0.000 0.276 162 S C 1.104 175.646 174.600 -0.097 0.000 1.339 162 S CA -0.200 57.934 58.200 -0.111 0.000 1.039 162 S CB 0.530 63.676 63.200 -0.089 0.000 0.902 162 S HN 0.618 nan 8.310 nan 0.000 0.516 163 E N 2.134 122.260 120.200 -0.124 0.000 2.418 163 E HA -0.067 4.284 4.350 0.001 0.000 0.197 163 E C 0.657 177.184 176.600 -0.122 0.000 1.026 163 E CA 0.770 57.065 56.400 -0.174 0.000 0.862 163 E CB 0.102 29.690 29.700 -0.186 0.000 0.799 163 E HN 0.646 nan 8.360 nan 0.000 0.518 164 T N 0.105 114.621 114.554 -0.063 0.000 3.174 164 T HA 0.024 4.374 4.350 0.001 0.000 0.269 164 T C -0.782 173.932 174.700 0.023 0.000 1.017 164 T CA -0.456 61.627 62.100 -0.028 0.000 0.899 164 T CB -0.175 68.649 68.868 -0.073 0.000 1.077 164 T HN 0.176 nan 8.240 nan 0.000 0.552 165 Y N 3.330 123.555 120.300 -0.126 0.000 2.620 165 Y HA 0.110 4.660 4.550 0.001 0.000 0.330 165 Y C 1.276 177.112 175.900 -0.105 0.000 1.186 165 Y CA -0.667 57.324 58.100 -0.183 0.000 1.467 165 Y CB 0.468 38.831 38.460 -0.161 0.000 1.262 165 Y HN 0.384 nan 8.280 nan 0.000 0.550 166 H N 3.115 121.889 119.070 -0.494 0.000 2.551 166 H HA 0.458 5.014 4.556 0.001 0.000 0.266 166 H C 0.940 175.966 175.328 -0.504 0.000 0.964 166 H CA -0.337 55.439 56.048 -0.453 0.000 1.180 166 H CB -0.336 29.097 29.762 -0.549 0.000 1.408 166 H HN 0.899 nan 8.280 nan 0.000 0.563 167 G N 0.346 108.528 108.800 -1.030 0.000 2.663 167 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 167 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 167 G C 0.260 175.148 174.900 -0.020 0.000 1.288 167 G CA -0.237 44.546 45.100 -0.528 0.000 0.836 167 G HN 0.282 nan 8.290 nan 0.000 0.584 168 K N -0.595 119.768 120.400 -0.063 0.000 2.217 168 K HA 0.146 4.467 4.320 0.001 0.000 0.202 168 K C 0.692 177.410 176.600 0.198 0.000 1.051 168 K CA 2.052 58.398 56.287 0.099 0.000 0.952 168 K CB -0.045 32.479 32.500 0.041 0.000 0.736 168 K HN 0.757 nan 8.250 nan 0.000 0.453 169 Y N -3.778 116.536 120.300 0.024 0.000 2.702 169 Y HA 0.512 5.063 4.550 0.001 0.000 0.336 169 Y C -1.250 174.124 175.900 -0.877 0.000 1.203 169 Y CA -2.107 55.767 58.100 -0.376 0.000 1.072 169 Y CB 0.461 38.785 38.460 -0.228 0.000 1.327 169 Y HN -0.186 nan 8.280 nan 0.000 0.456 170 A N 1.552 123.586 122.820 -1.311 0.000 2.498 170 A HA 0.330 4.650 4.320 0.001 0.000 0.239 170 A C 0.436 177.757 177.584 -0.438 0.000 1.068 170 A CA 0.485 51.913 52.037 -1.016 0.000 0.766 170 A CB -1.057 17.468 19.000 -0.792 0.000 1.003 170 A HN 1.113 nan 8.150 nan 0.000 0.497 171 N N 0.071 118.518 118.700 -0.422 0.000 2.800 171 N HA -0.264 4.477 4.740 0.001 0.000 0.250 171 N C 1.069 176.418 175.510 -0.268 0.000 1.078 171 N CA 0.771 53.592 53.050 -0.382 0.000 0.804 171 N CB -1.403 36.895 38.487 -0.314 0.000 1.135 171 N HN 0.932 nan 8.380 nan 0.000 0.565 172 S N -0.757 114.718 115.700 -0.376 0.000 2.423 172 S HA -0.111 4.360 4.470 0.001 0.000 0.231 172 S C 0.653 175.106 174.600 -0.244 0.000 1.014 172 S CA 0.742 58.666 58.200 -0.460 0.000 0.965 172 S CB 0.214 62.910 63.200 -0.840 0.000 0.785 172 S HN 0.202 nan 8.310 nan 0.000 0.495 173 E N 1.497 121.562 120.200 -0.226 0.000 2.259 173 E HA 0.208 4.559 4.350 0.001 0.000 0.281 173 E C 0.892 177.425 176.600 -0.112 0.000 1.037 173 E CA -0.154 56.165 56.400 -0.136 0.000 0.854 173 E CB 1.631 31.255 29.700 -0.126 0.000 1.051 173 E HN 0.111 nan 8.360 nan 0.000 0.409 174 V N 3.829 123.728 119.914 -0.025 0.000 2.626 174 V HA -0.266 3.854 4.120 0.001 0.000 0.252 174 V C 1.341 177.414 176.094 -0.036 0.000 1.067 174 V CA 1.923 64.210 62.300 -0.022 0.000 1.081 174 V CB -0.016 31.830 31.823 0.037 0.000 0.686 174 V HN 0.536 nan 8.190 nan 0.000 0.468 175 E N -0.099 120.096 120.200 -0.009 0.000 2.110 175 E HA -0.158 4.192 4.350 0.001 0.000 0.193 175 E C 2.110 178.673 176.600 -0.062 0.000 0.988 175 E CA 1.655 58.063 56.400 0.013 0.000 0.804 175 E CB -0.387 29.356 29.700 0.071 0.000 0.745 175 E HN 0.541 nan 8.360 nan 0.000 0.458 176 V N 0.909 120.694 119.914 -0.215 0.000 2.283 176 V HA -0.221 3.899 4.120 0.001 0.000 0.243 176 V C 2.288 178.042 176.094 -0.568 0.000 1.039 176 V CA 1.711 63.674 62.300 -0.561 0.000 1.016 176 V CB -0.398 30.919 31.823 -0.843 0.000 0.650 176 V HN 0.192 nan 8.190 nan 0.000 0.449 177 K N 0.101 120.267 120.400 -0.390 0.000 2.103 177 K HA -0.179 4.142 4.320 0.001 0.000 0.207 177 K C 2.335 178.827 176.600 -0.180 0.000 1.048 177 K CA 1.703 57.810 56.287 -0.300 0.000 0.930 177 K CB -0.173 32.217 32.500 -0.183 0.000 0.716 177 K HN 0.451 nan 8.250 nan 0.000 0.444 178 S N 1.129 116.768 115.700 -0.101 0.000 2.370 178 S HA -0.147 4.323 4.470 0.001 0.000 0.226 178 S C 1.860 176.479 174.600 0.032 0.000 1.033 178 S CA 1.419 59.616 58.200 -0.006 0.000 1.011 178 S CB -0.209 63.005 63.200 0.024 0.000 0.852 178 S HN 0.293 nan 8.310 nan 0.000 0.457 179 I N 0.796 121.349 120.570 -0.028 0.000 2.286 179 I HA -0.107 4.063 4.170 0.001 0.000 0.245 179 I C 2.186 178.243 176.117 -0.100 0.000 1.104 179 I CA 0.691 61.964 61.300 -0.045 0.000 1.397 179 I CB -0.468 37.557 38.000 0.042 0.000 1.072 179 I HN 0.129 nan 8.210 nan 0.000 0.417 180 V N 1.043 120.809 119.914 -0.246 0.000 2.287 180 V HA -0.323 3.798 4.120 0.001 0.000 0.248 180 V C 2.115 178.190 176.094 -0.032 0.000 1.053 180 V CA 2.138 64.271 62.300 -0.277 0.000 1.027 180 V CB -0.661 30.841 31.823 -0.535 0.000 0.646 180 V HN 0.404 nan 8.190 nan 0.000 0.447 181 D N -0.724 119.664 120.400 -0.022 0.000 2.097 181 D HA -0.187 4.454 4.640 0.001 0.000 0.195 181 D C 1.884 178.231 176.300 0.078 0.000 0.989 181 D CA 1.407 55.432 54.000 0.041 0.000 0.827 181 D CB -0.364 40.465 40.800 0.048 0.000 0.966 181 D HN 0.469 nan 8.370 nan 0.000 0.456 182 F N 1.131 121.080 119.950 -0.002 0.000 2.102 182 F HA -0.201 4.326 4.527 0.001 0.000 0.298 182 F C 2.226 178.060 175.800 0.057 0.000 1.105 182 F CA 1.016 59.038 58.000 0.036 0.000 1.239 182 F CB -0.061 38.954 39.000 0.026 0.000 0.991 182 F HN -0.219 nan 8.300 nan 0.000 0.474 183 V N 0.540 120.398 119.914 -0.094 0.000 2.427 183 V HA -0.276 3.845 4.120 0.001 0.000 0.248 183 V C 2.279 178.427 176.094 0.091 0.000 1.051 183 V CA 1.992 64.225 62.300 -0.113 0.000 1.048 183 V CB -0.586 31.150 31.823 -0.145 0.000 0.666 183 V HN 0.284 nan 8.190 nan 0.000 0.456 184 K N 0.134 120.591 120.400 0.095 0.000 2.031 184 K HA -0.163 4.157 4.320 0.001 0.000 0.205 184 K C 2.083 178.712 176.600 0.048 0.000 1.049 184 K CA 1.600 57.946 56.287 0.099 0.000 0.939 184 K CB -0.289 32.279 32.500 0.113 0.000 0.717 184 K HN 0.408 nan 8.250 nan 0.000 0.438 185 N N 0.762 119.461 118.700 -0.002 0.000 2.166 185 N HA -0.205 4.535 4.740 0.001 0.000 0.186 185 N C 1.720 177.201 175.510 -0.049 0.000 1.019 185 N CA 1.447 54.478 53.050 -0.031 0.000 0.856 185 N CB -0.067 38.393 38.487 -0.045 0.000 0.993 185 N HN 0.265 nan 8.380 nan 0.000 0.426 186 H N -1.115 117.832 119.070 -0.205 0.000 2.293 186 H HA 0.035 4.592 4.556 0.001 0.000 0.300 186 H C 1.413 176.696 175.328 -0.075 0.000 1.082 186 H CA 2.229 58.167 56.048 -0.185 0.000 1.308 186 H CB -0.426 29.213 29.762 -0.205 0.000 1.375 186 H HN 0.314 nan 8.280 nan 0.000 0.495 187 G N -0.130 108.795 108.800 0.208 0.000 2.189 187 G HA2 -0.358 3.603 3.960 0.001 0.000 0.267 187 G HA3 -0.358 3.603 3.960 0.001 0.000 0.267 187 G C 0.579 175.583 174.900 0.173 0.000 0.975 187 G CA 0.754 45.939 45.100 0.141 0.000 0.644 187 G HN 0.602 nan 8.290 nan 0.000 0.537 188 N N -0.580 118.334 118.700 0.357 0.000 2.571 188 N HA 0.379 5.120 4.740 0.001 0.000 0.298 188 N C -0.329 175.253 175.510 0.120 0.000 1.671 188 N CA -0.614 52.559 53.050 0.205 0.000 0.900 188 N CB 0.024 38.555 38.487 0.073 0.000 1.365 188 N HN 0.155 nan 8.380 nan 0.000 0.493 189 F N 0.789 120.851 119.950 0.187 0.000 2.443 189 F HA 0.279 4.806 4.527 0.001 0.000 0.353 189 F C 1.704 177.618 175.800 0.191 0.000 1.101 189 F CA -0.064 58.034 58.000 0.163 0.000 1.226 189 F CB 1.223 40.318 39.000 0.159 0.000 1.140 189 F HN -0.109 nan 8.300 nan 0.000 0.557 190 K N 2.062 122.690 120.400 0.381 0.000 2.391 190 K HA 0.425 4.745 4.320 0.001 0.000 0.197 190 K C -0.043 176.844 176.600 0.479 0.000 1.087 190 K CA 0.249 56.750 56.287 0.357 0.000 1.012 190 K CB 0.743 33.432 32.500 0.314 0.000 0.925 190 K HN 0.520 nan 8.250 nan 0.000 0.547 191 A N 0.765 123.902 122.820 0.529 0.000 2.515 191 A HA 0.725 5.046 4.320 0.001 0.000 0.298 191 A C -1.849 176.123 177.584 0.647 0.000 1.059 191 A CA -0.592 51.789 52.037 0.574 0.000 0.698 191 A CB 1.244 20.542 19.000 0.497 0.000 1.289 191 A HN 0.102 nan 8.150 nan 0.000 0.404 192 F N 1.999 122.217 119.950 0.448 0.000 2.612 192 F HA 0.656 5.184 4.527 0.001 0.000 0.332 192 F C -1.829 174.256 175.800 0.474 0.000 1.167 192 F CA -0.614 57.664 58.000 0.464 0.000 0.970 192 F CB 1.357 40.533 39.000 0.294 0.000 1.234 192 F HN 0.377 nan 8.300 nan 0.000 0.453 193 L N 4.522 125.955 121.223 0.350 0.000 2.333 193 L HA 0.578 4.919 4.340 0.001 0.000 0.280 193 L C -0.350 176.689 176.870 0.282 0.000 1.004 193 L CA -0.466 54.624 54.840 0.417 0.000 0.820 193 L CB 1.918 44.245 42.059 0.446 0.000 1.247 193 L HN 0.515 nan 8.230 nan 0.000 0.416 194 S N 4.188 120.123 115.700 0.391 0.000 2.552 194 S HA 0.728 5.199 4.470 0.001 0.000 0.314 194 S C -0.668 174.221 174.600 0.481 0.000 1.099 194 S CA -0.480 57.944 58.200 0.373 0.000 1.070 194 S CB 0.442 63.890 63.200 0.413 0.000 0.998 194 S HN 0.430 nan 8.310 nan 0.000 0.474 195 I N 5.936 126.751 120.570 0.409 0.000 2.336 195 I HA 0.448 4.619 4.170 0.001 0.000 0.292 195 I C 0.460 176.820 176.117 0.405 0.000 0.991 195 I CA -0.558 60.995 61.300 0.422 0.000 1.227 195 I CB 1.056 39.201 38.000 0.243 0.000 1.366 195 I HN 0.635 nan 8.210 nan 0.000 0.466 196 H N 3.171 122.402 119.070 0.269 0.000 2.824 196 H HA 0.636 5.193 4.556 0.001 0.000 0.345 196 H C -0.515 174.980 175.328 0.278 0.000 1.252 196 H CA -0.849 55.364 56.048 0.274 0.000 1.246 196 H CB 2.411 32.342 29.762 0.282 0.000 1.908 196 H HN 0.583 nan 8.280 nan 0.000 0.601 197 S N 0.164 116.120 115.700 0.426 0.000 2.595 197 S HA 0.542 5.013 4.470 0.001 0.000 0.281 197 S C -1.386 173.420 174.600 0.344 0.000 1.117 197 S CA -0.788 57.637 58.200 0.375 0.000 0.873 197 S CB 1.731 65.161 63.200 0.384 0.000 1.108 197 S HN 0.625 nan 8.310 nan 0.000 0.477 198 Y N -1.208 119.146 120.300 0.090 0.000 2.633 198 Y HA 0.909 5.459 4.550 0.001 0.000 0.339 198 Y C 0.588 176.462 175.900 -0.043 0.000 1.045 198 Y CA -0.976 57.123 58.100 -0.001 0.000 1.098 198 Y CB 1.523 39.917 38.460 -0.109 0.000 1.296 198 Y HN 0.695 nan 8.280 nan 0.000 0.494 199 S N -1.044 114.690 115.700 0.058 0.000 4.575 199 S HA -0.116 4.355 4.470 0.001 0.000 0.051 199 S C -0.493 174.008 174.600 -0.165 0.000 0.854 199 S CA 0.060 58.228 58.200 -0.053 0.000 1.004 199 S CB -0.854 62.251 63.200 -0.158 0.000 0.457 199 S HN 0.811 nan 8.310 nan 0.000 0.794 200 Q N 0.554 120.184 119.800 -0.283 0.000 2.457 200 Q HA -0.168 4.172 4.340 0.001 0.000 0.333 200 Q C -1.040 174.435 176.000 -0.876 0.000 1.448 200 Q CA 0.913 56.173 55.803 -0.904 0.000 0.891 200 Q CB -1.241 27.072 28.738 -0.708 0.000 1.142 200 Q HN 0.610 nan 8.270 nan 0.000 0.375 201 L N 0.533 121.498 121.223 -0.430 0.000 2.388 201 L HA 0.674 5.014 4.340 0.001 0.000 0.264 201 L C -0.352 176.612 176.870 0.157 0.000 0.998 201 L CA -0.872 53.922 54.840 -0.078 0.000 0.817 201 L CB 1.802 43.805 42.059 -0.093 0.000 1.338 201 L HN 0.205 nan 8.230 nan 0.000 0.414 202 L N 3.588 124.918 121.223 0.177 0.000 2.298 202 L HA 0.497 4.837 4.340 0.001 0.000 0.284 202 L C -1.367 175.524 176.870 0.034 0.000 1.013 202 L CA -0.726 54.108 54.840 -0.009 0.000 0.824 202 L CB 1.481 43.459 42.059 -0.136 0.000 1.221 202 L HN 0.394 nan 8.230 nan 0.000 0.418 203 L N 5.391 126.621 121.223 0.011 0.000 2.334 203 L HA 0.539 4.880 4.340 0.001 0.000 0.276 203 L C -0.362 176.527 176.870 0.032 0.000 1.014 203 L CA -0.406 54.391 54.840 -0.073 0.000 0.815 203 L CB 1.504 43.497 42.059 -0.110 0.000 1.268 203 L HN 0.408 nan 8.230 nan 0.000 0.428 204 Y N 0.970 121.262 120.300 -0.014 0.000 2.686 204 Y HA 0.824 5.375 4.550 0.001 0.000 0.330 204 Y C -2.595 173.147 175.900 -0.264 0.000 1.082 204 Y CA -3.403 54.573 58.100 -0.207 0.000 1.158 204 Y CB -0.084 38.171 38.460 -0.343 0.000 1.333 204 Y HN 0.413 nan 8.280 nan 0.000 0.519 205 P HA 0.051 nan 4.420 nan 0.000 0.269 205 P C -1.353 175.699 177.300 -0.414 0.000 1.217 205 P CA 0.438 63.325 63.100 -0.355 0.000 0.783 205 P CB 0.251 31.507 31.700 -0.741 0.000 0.898 206 Y N -0.750 119.417 120.300 -0.223 0.000 2.453 206 Y HA 0.440 4.991 4.550 0.001 0.000 0.326 206 Y C 1.842 177.634 175.900 -0.180 0.000 1.186 206 Y CA -0.486 57.460 58.100 -0.258 0.000 1.200 206 Y CB 1.158 39.316 38.460 -0.504 0.000 1.247 206 Y HN 0.408 nan 8.280 nan 0.000 0.482 207 G N 0.000 108.869 108.800 0.115 0.000 2.656 207 G HA2 -0.144 3.817 3.960 0.001 0.000 0.211 207 G HA3 -0.144 3.817 3.960 0.001 0.000 0.211 207 G C 0.863 175.831 174.900 0.113 0.000 1.137 207 G CA 0.136 45.296 45.100 0.100 0.000 0.802 207 G HN 0.816 nan 8.290 nan 0.000 0.527 208 Y N -0.179 120.157 120.300 0.060 0.000 2.500 208 Y HA 0.492 5.043 4.550 0.001 0.000 0.270 208 Y C 0.695 176.583 175.900 -0.021 0.000 1.134 208 Y CA 0.199 58.304 58.100 0.008 0.000 1.293 208 Y CB -0.030 38.417 38.460 -0.022 0.000 1.063 208 Y HN 0.007 nan 8.280 nan 0.000 0.534 209 T N -0.133 114.199 114.554 -0.370 0.000 2.883 209 T HA 0.283 4.634 4.350 0.001 0.000 0.301 209 T C 0.727 175.356 174.700 -0.118 0.000 1.158 209 T CA -0.018 61.939 62.100 -0.238 0.000 1.007 209 T CB 1.548 70.171 68.868 -0.407 0.000 1.186 209 T HN 0.250 nan 8.240 nan 0.000 0.499 210 T N 0.393 114.917 114.554 -0.050 0.000 3.113 210 T HA 0.131 4.481 4.350 0.001 0.000 0.256 210 T C 0.825 175.523 174.700 -0.003 0.000 1.131 210 T CA 0.149 62.236 62.100 -0.021 0.000 1.074 210 T CB -0.106 68.754 68.868 -0.012 0.000 0.944 210 T HN 0.507 nan 8.240 nan 0.000 0.516 211 Q N 2.690 122.494 119.800 0.006 0.000 2.289 211 Q HA 0.255 4.596 4.340 0.001 0.000 0.273 211 Q C -0.506 175.543 176.000 0.082 0.000 1.029 211 Q CA -0.014 55.815 55.803 0.044 0.000 0.896 211 Q CB 0.352 29.117 28.738 0.045 0.000 1.182 211 Q HN 0.330 nan 8.270 nan 0.000 0.385 212 S N 4.607 120.324 115.700 0.028 0.000 2.562 212 S HA 0.260 4.731 4.470 0.001 0.000 0.281 212 S C 0.387 174.943 174.600 -0.073 0.000 1.333 212 S CA -0.481 57.704 58.200 -0.026 0.000 1.052 212 S CB -0.072 63.116 63.200 -0.019 0.000 0.884 212 S HN 0.688 nan 8.310 nan 0.000 0.506 213 I N 0.368 120.774 120.570 -0.273 0.000 2.836 213 I HA 0.211 4.381 4.170 0.001 0.000 0.285 213 I C -1.980 174.058 176.117 -0.132 0.000 1.174 213 I CA -1.737 59.350 61.300 -0.355 0.000 1.405 213 I CB -0.039 37.458 38.000 -0.838 0.000 1.385 213 I HN 0.343 nan 8.210 nan 0.000 0.594 214 P HA -0.121 nan 4.420 nan 0.000 0.219 214 P C 0.382 177.673 177.300 -0.015 0.000 1.146 214 P CA 1.313 64.422 63.100 0.015 0.000 0.808 214 P CB 0.016 31.750 31.700 0.057 0.000 0.779 215 D N -1.032 119.353 120.400 -0.025 0.000 2.370 215 D HA -0.007 4.634 4.640 0.001 0.000 0.230 215 D C 1.536 177.733 176.300 -0.172 0.000 1.143 215 D CA 0.115 54.076 54.000 -0.066 0.000 0.834 215 D CB 0.050 40.841 40.800 -0.015 0.000 0.944 215 D HN 0.287 nan 8.370 nan 0.000 0.504 216 K N 0.689 120.976 120.400 -0.187 0.000 2.097 216 K HA -0.109 4.212 4.320 0.001 0.000 0.205 216 K C 1.595 178.068 176.600 -0.211 0.000 1.050 216 K CA 1.061 57.195 56.287 -0.255 0.000 0.938 216 K CB 0.218 32.638 32.500 -0.134 0.000 0.718 216 K HN -0.139 nan 8.250 nan 0.000 0.442 217 T N 1.028 115.517 114.554 -0.109 0.000 2.708 217 T HA -0.176 4.174 4.350 0.001 0.000 0.266 217 T C 1.635 176.292 174.700 -0.072 0.000 1.037 217 T CA 1.664 63.724 62.100 -0.066 0.000 1.146 217 T CB -0.160 68.691 68.868 -0.028 0.000 0.865 217 T HN 0.431 nan 8.240 nan 0.000 0.435 218 E N 0.102 120.266 120.200 -0.059 0.000 2.072 218 E HA -0.109 4.242 4.350 0.001 0.000 0.191 218 E C 2.033 178.595 176.600 -0.064 0.000 0.985 218 E CA 0.796 57.186 56.400 -0.017 0.000 0.801 218 E CB -0.052 29.687 29.700 0.065 0.000 0.750 218 E HN 0.215 nan 8.360 nan 0.000 0.452 219 L N 1.696 122.819 121.223 -0.168 0.000 2.093 219 L HA -0.131 4.210 4.340 0.001 0.000 0.208 219 L C 2.170 178.877 176.870 -0.271 0.000 1.085 219 L CA 1.339 56.063 54.840 -0.193 0.000 0.755 219 L CB -0.860 40.864 42.059 -0.558 0.000 0.904 219 L HN 0.243 nan 8.230 nan 0.000 0.435 220 N N -0.511 117.959 118.700 -0.384 0.000 2.223 220 N HA -0.252 4.489 4.740 0.001 0.000 0.185 220 N C 1.877 177.368 175.510 -0.031 0.000 1.016 220 N CA 1.060 54.064 53.050 -0.076 0.000 0.863 220 N CB 0.255 38.770 38.487 0.047 0.000 0.983 220 N HN 0.341 nan 8.380 nan 0.000 0.429 221 Q N 0.917 120.671 119.800 -0.077 0.000 2.083 221 Q HA -0.011 4.329 4.340 0.001 0.000 0.198 221 Q C 1.980 177.870 176.000 -0.183 0.000 0.969 221 Q CA 1.234 56.977 55.803 -0.101 0.000 0.838 221 Q CB -0.405 28.297 28.738 -0.061 0.000 0.900 221 Q HN 0.136 nan 8.270 nan 0.000 0.436 222 V N 1.114 120.903 119.914 -0.208 0.000 2.343 222 V HA -0.267 3.854 4.120 0.001 0.000 0.247 222 V C 2.355 178.249 176.094 -0.334 0.000 1.051 222 V CA 1.834 63.951 62.300 -0.305 0.000 1.036 222 V CB -1.379 30.268 31.823 -0.294 0.000 0.654 222 V HN 0.516 nan 8.190 nan 0.000 0.451 223 A N -0.399 122.259 122.820 -0.270 0.000 1.902 223 A HA -0.266 4.055 4.320 0.001 0.000 0.217 223 A C 2.352 179.544 177.584 -0.654 0.000 1.181 223 A CA 2.164 53.982 52.037 -0.364 0.000 0.623 223 A CB -0.491 18.501 19.000 -0.013 0.000 0.818 223 A HN 0.524 nan 8.150 nan 0.000 0.443 224 K N -0.076 119.879 120.400 -0.743 0.000 2.009 224 K HA -0.149 4.172 4.320 0.001 0.000 0.210 224 K C 2.271 178.644 176.600 -0.379 0.000 1.049 224 K CA 1.788 57.638 56.287 -0.728 0.000 0.929 224 K CB -0.240 32.055 32.500 -0.341 0.000 0.714 224 K HN 0.450 nan 8.250 nan 0.000 0.440 225 S N 0.627 116.162 115.700 -0.275 0.000 2.359 225 S HA -0.173 4.297 4.470 0.001 0.000 0.224 225 S C 2.070 176.549 174.600 -0.202 0.000 1.035 225 S CA 1.327 59.409 58.200 -0.197 0.000 1.018 225 S CB -0.353 62.747 63.200 -0.167 0.000 0.876 225 S HN 0.537 nan 8.310 nan 0.000 0.448 226 A N 0.807 123.477 122.820 -0.251 0.000 1.933 226 A HA -0.021 4.299 4.320 0.001 0.000 0.218 226 A C 2.323 179.803 177.584 -0.173 0.000 1.175 226 A CA 1.291 53.204 52.037 -0.207 0.000 0.628 226 A CB -0.793 18.061 19.000 -0.244 0.000 0.814 226 A HN 0.345 nan 8.150 nan 0.000 0.444 227 V N -0.498 119.294 119.914 -0.203 0.000 2.515 227 V HA -0.170 3.951 4.120 0.001 0.000 0.250 227 V C 2.932 178.974 176.094 -0.086 0.000 1.058 227 V CA 1.755 63.974 62.300 -0.134 0.000 1.064 227 V CB -0.636 31.137 31.823 -0.084 0.000 0.675 227 V HN 0.613 nan 8.190 nan 0.000 0.461 228 A N -0.401 122.361 122.820 -0.096 0.000 1.929 228 A HA 0.030 4.350 4.320 0.001 0.000 0.216 228 A C 2.393 179.934 177.584 -0.073 0.000 1.176 228 A CA 1.583 53.584 52.037 -0.061 0.000 0.628 228 A CB -0.593 18.371 19.000 -0.059 0.000 0.816 228 A HN 0.540 nan 8.150 nan 0.000 0.444 229 A N -0.063 122.698 122.820 -0.098 0.000 1.902 229 A HA -0.101 4.220 4.320 0.001 0.000 0.217 229 A C 2.200 179.722 177.584 -0.104 0.000 1.181 229 A CA 1.542 53.518 52.037 -0.103 0.000 0.623 229 A CB -0.657 18.266 19.000 -0.128 0.000 0.818 229 A HN 0.615 nan 8.150 nan 0.000 0.443 230 L N -0.556 120.596 121.223 -0.118 0.000 2.017 230 L HA -0.182 4.158 4.340 0.001 0.000 0.208 230 L C 2.494 179.317 176.870 -0.078 0.000 1.073 230 L CA 2.322 57.087 54.840 -0.124 0.000 0.745 230 L CB -0.274 41.648 42.059 -0.228 0.000 0.894 230 L HN 0.462 nan 8.230 nan 0.000 0.432 231 K N -0.421 119.949 120.400 -0.050 0.000 2.283 231 K HA -0.162 4.159 4.320 0.001 0.000 0.202 231 K C 2.132 178.722 176.600 -0.016 0.000 1.048 231 K CA 1.226 57.516 56.287 0.005 0.000 0.948 231 K CB -0.042 32.478 32.500 0.033 0.000 0.742 231 K HN 0.566 nan 8.250 nan 0.000 0.458 232 S N 0.492 116.161 115.700 -0.052 0.000 2.419 232 S HA -0.153 4.317 4.470 0.001 0.000 0.233 232 S C 1.896 176.427 174.600 -0.115 0.000 1.016 232 S CA 0.710 58.870 58.200 -0.066 0.000 0.974 232 S CB -0.295 62.862 63.200 -0.072 0.000 0.786 232 S HN 0.352 nan 8.310 nan 0.000 0.492 233 L N -0.954 120.156 121.223 -0.189 0.000 2.034 233 L HA 0.127 4.468 4.340 0.001 0.000 0.203 233 L C 1.524 178.074 176.870 -0.533 0.000 1.074 233 L CA 1.519 56.101 54.840 -0.430 0.000 0.748 233 L CB -0.117 41.595 42.059 -0.579 0.000 0.905 233 L HN 0.409 nan 8.230 nan 0.000 0.439 234 Y N -1.724 118.587 120.300 0.018 0.000 2.588 234 Y HA 0.290 4.840 4.550 0.001 0.000 0.247 234 Y C 1.318 177.238 175.900 0.033 0.000 1.157 234 Y CA 0.228 58.342 58.100 0.023 0.000 1.215 234 Y CB 1.016 39.489 38.460 0.022 0.000 1.245 234 Y HN 0.326 nan 8.280 nan 0.000 0.534 235 G N 0.642 109.516 108.800 0.123 0.000 2.179 235 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 235 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 235 G C 0.150 175.127 174.900 0.129 0.000 0.977 235 G CA 0.341 45.506 45.100 0.107 0.000 0.641 235 G HN 0.236 nan 8.290 nan 0.000 0.533 236 T N 2.017 116.672 114.554 0.168 0.000 2.817 236 T HA 0.452 4.802 4.350 0.001 0.000 0.295 236 T C 0.604 175.452 174.700 0.246 0.000 0.958 236 T CA 0.751 62.977 62.100 0.210 0.000 1.157 236 T CB 1.159 70.187 68.868 0.268 0.000 0.898 236 T HN 0.313 nan 8.240 nan 0.000 0.536 237 S N 3.191 119.030 115.700 0.231 0.000 2.452 237 S HA 0.424 4.894 4.470 0.001 0.000 0.284 237 S C -0.720 174.082 174.600 0.337 0.000 1.171 237 S CA -0.650 57.688 58.200 0.229 0.000 1.064 237 S CB 0.176 63.457 63.200 0.135 0.000 0.967 237 S HN 0.493 nan 8.310 nan 0.000 0.484 238 Y N 1.817 122.178 120.300 0.102 0.000 2.457 238 Y HA 0.511 5.061 4.550 0.001 0.000 0.333 238 Y C 0.474 176.447 175.900 0.122 0.000 1.119 238 Y CA -1.191 56.977 58.100 0.113 0.000 1.143 238 Y CB 1.137 39.677 38.460 0.134 0.000 1.230 238 Y HN 0.457 nan 8.280 nan 0.000 0.469 239 K N 1.668 122.165 120.400 0.162 0.000 2.168 239 K HA 0.577 4.898 4.320 0.001 0.000 0.239 239 K C -1.596 175.108 176.600 0.173 0.000 0.999 239 K CA -0.597 55.741 56.287 0.085 0.000 0.900 239 K CB 1.263 33.725 32.500 -0.063 0.000 1.111 239 K HN 0.553 nan 8.250 nan 0.000 0.452 240 Y N -2.732 117.578 120.300 0.016 0.000 2.571 240 Y HA 0.821 5.372 4.550 0.001 0.000 0.341 240 Y C -0.150 175.715 175.900 -0.058 0.000 1.076 240 Y CA -1.157 56.942 58.100 -0.000 0.000 1.029 240 Y CB 1.728 40.226 38.460 0.064 0.000 1.308 240 Y HN 0.690 nan 8.280 nan 0.000 0.461 241 G N 0.354 109.089 108.800 -0.108 0.000 2.343 241 G HA2 0.419 4.379 3.960 0.001 0.000 0.289 241 G HA3 0.419 4.379 3.960 0.001 0.000 0.289 241 G C -1.367 172.944 174.900 -0.982 0.000 1.295 241 G CA -0.600 44.255 45.100 -0.408 0.000 0.869 241 G HN 1.287 nan 8.290 nan 0.000 0.522 242 S N -0.691 114.480 115.700 -0.882 0.000 2.585 242 S HA 0.411 4.882 4.470 0.001 0.000 0.273 242 S C 1.744 176.104 174.600 -0.400 0.000 1.339 242 S CA 0.104 57.864 58.200 -0.733 0.000 1.028 242 S CB 0.912 63.900 63.200 -0.352 0.000 0.906 242 S HN 0.714 nan 8.310 nan 0.000 0.528 243 I N 1.450 121.847 120.570 -0.288 0.000 2.113 243 I HA -0.243 3.928 4.170 0.001 0.000 0.242 243 I C 2.366 178.392 176.117 -0.152 0.000 1.064 243 I CA 1.937 63.123 61.300 -0.191 0.000 1.320 243 I CB -0.413 37.528 38.000 -0.098 0.000 1.028 243 I HN 0.748 nan 8.210 nan 0.000 0.406 244 I N -0.388 120.124 120.570 -0.098 0.000 2.676 244 I HA -0.232 3.939 4.170 0.001 0.000 0.259 244 I C 2.251 178.331 176.117 -0.062 0.000 1.194 244 I CA 1.346 62.621 61.300 -0.041 0.000 1.473 244 I CB 0.013 38.003 38.000 -0.016 0.000 1.096 244 I HN 0.184 nan 8.210 nan 0.000 0.443 245 T N -0.605 113.884 114.554 -0.108 0.000 3.035 245 T HA 0.002 4.353 4.350 0.001 0.000 0.259 245 T C 1.475 176.098 174.700 -0.128 0.000 1.078 245 T CA 1.655 63.691 62.100 -0.106 0.000 1.132 245 T CB 0.143 68.939 68.868 -0.120 0.000 0.900 245 T HN 0.360 nan 8.240 nan 0.000 0.480 246 T N 0.453 114.905 114.554 -0.171 0.000 2.959 246 T HA 0.268 4.619 4.350 0.001 0.000 0.254 246 T C 1.182 175.761 174.700 -0.202 0.000 1.003 246 T CA 0.128 62.118 62.100 -0.182 0.000 0.950 246 T CB 0.363 69.104 68.868 -0.213 0.000 1.090 246 T HN 0.354 nan 8.240 nan 0.000 0.503 247 I N -1.634 118.779 120.570 -0.262 0.000 3.990 247 I HA 0.442 4.613 4.170 0.001 0.000 0.275 247 I C -0.342 175.582 176.117 -0.323 0.000 1.157 247 I CA -0.525 60.555 61.300 -0.366 0.000 1.338 247 I CB 0.316 37.932 38.000 -0.640 0.000 1.588 247 I HN 0.161 nan 8.210 nan 0.000 0.441 248 Y N -0.559 119.713 120.300 -0.047 0.000 2.814 248 Y HA 0.524 5.075 4.550 0.001 0.000 0.348 248 Y C -0.637 175.252 175.900 -0.018 0.000 1.245 248 Y CA -2.163 55.918 58.100 -0.032 0.000 1.086 248 Y CB -0.046 38.398 38.460 -0.025 0.000 1.373 248 Y HN 0.175 nan 8.280 nan 0.000 0.451 249 Q N 1.473 121.447 119.800 0.290 0.000 2.337 249 Q HA 0.617 4.957 4.340 0.001 0.000 0.270 249 Q C -1.011 175.134 176.000 0.242 0.000 1.002 249 Q CA 0.409 56.327 55.803 0.192 0.000 0.888 249 Q CB 0.587 29.385 28.738 0.100 0.000 1.222 249 Q HN 0.992 nan 8.270 nan 0.000 0.400 250 A N 3.126 126.076 122.820 0.216 0.000 2.429 250 A HA 0.533 4.853 4.320 0.001 0.000 0.289 250 A C -0.998 176.704 177.584 0.196 0.000 1.043 250 A CA -0.528 51.635 52.037 0.211 0.000 0.722 250 A CB 1.494 20.663 19.000 0.283 0.000 1.243 250 A HN 0.769 nan 8.150 nan 0.000 0.415 251 S N 1.081 116.869 115.700 0.146 0.000 2.593 251 S HA 0.753 5.223 4.470 0.001 0.000 0.297 251 S C 0.855 175.526 174.600 0.118 0.000 1.112 251 S CA 0.198 58.481 58.200 0.137 0.000 1.043 251 S CB 1.475 64.698 63.200 0.039 0.000 1.054 251 S HN 2.654 nan 8.310 nan 0.000 0.516 252 G N 0.535 109.413 108.800 0.131 0.000 2.143 252 G HA2 -0.059 3.901 3.960 0.001 0.000 0.248 252 G HA3 -0.059 3.901 3.960 0.001 0.000 0.248 252 G C 0.477 175.571 174.900 0.324 0.000 0.991 252 G CA -0.142 45.105 45.100 0.245 0.000 0.689 252 G HN 1.368 nan 8.290 nan 0.000 0.522 253 G N -0.275 108.667 108.800 0.237 0.000 2.476 253 G HA2 0.600 4.561 3.960 0.001 0.000 0.269 253 G HA3 0.600 4.561 3.960 0.001 0.000 0.269 253 G C 1.224 176.068 174.900 -0.093 0.000 1.195 253 G CA 0.826 46.001 45.100 0.125 0.000 0.843 253 G HN 1.228 nan 8.290 nan 0.000 0.545 254 S N 1.332 116.710 115.700 -0.537 0.000 2.402 254 S HA -0.139 4.332 4.470 0.001 0.000 0.229 254 S C 2.151 176.535 174.600 -0.360 0.000 1.021 254 S CA 0.939 58.481 58.200 -1.098 0.000 0.974 254 S CB -0.199 62.187 63.200 -1.357 0.000 0.800 254 S HN 0.335 nan 8.310 nan 0.000 0.484 255 I N 2.550 123.074 120.570 -0.076 0.000 2.546 255 I HA -0.041 4.129 4.170 0.001 0.000 0.255 255 I C 1.586 177.751 176.117 0.080 0.000 1.163 255 I CA 0.924 62.251 61.300 0.044 0.000 1.457 255 I CB -0.293 37.785 38.000 0.129 0.000 1.092 255 I HN 0.129 nan 8.210 nan 0.000 0.434 256 D N -0.824 119.680 120.400 0.174 0.000 2.097 256 D HA -0.249 4.392 4.640 0.001 0.000 0.197 256 D C 1.699 178.193 176.300 0.324 0.000 0.984 256 D CA 1.027 55.249 54.000 0.371 0.000 0.826 256 D CB -0.451 40.655 40.800 0.510 0.000 0.973 256 D HN 0.440 nan 8.370 nan 0.000 0.460 257 W N 2.199 123.540 121.300 0.068 0.000 2.333 257 W HA -0.263 4.398 4.660 0.001 0.000 0.316 257 W C 2.622 179.083 176.519 -0.096 0.000 1.215 257 W CA 3.006 60.365 57.345 0.023 0.000 1.278 257 W CB -0.542 28.962 29.460 0.075 0.000 1.154 257 W HN 0.021 nan 8.180 nan 0.000 0.486 258 S N -1.025 114.407 115.700 -0.448 0.000 2.368 258 S HA -0.337 4.134 4.470 0.001 0.000 0.225 258 S C 1.837 176.145 174.600 -0.487 0.000 1.030 258 S CA 1.374 59.078 58.200 -0.827 0.000 0.999 258 S CB -1.594 61.026 63.200 -0.967 0.000 0.844 258 S HN 0.498 nan 8.310 nan 0.000 0.459 259 Y N 3.179 123.298 120.300 -0.302 0.000 2.224 259 Y HA -0.045 4.505 4.550 0.001 0.000 0.289 259 Y C 1.972 177.763 175.900 -0.183 0.000 1.146 259 Y CA 1.658 59.637 58.100 -0.202 0.000 1.182 259 Y CB -0.500 37.878 38.460 -0.137 0.000 0.983 259 Y HN 0.202 nan 8.280 nan 0.000 0.524 260 N N -0.095 118.534 118.700 -0.118 0.000 2.459 260 N HA -0.103 4.638 4.740 0.001 0.000 0.181 260 N C 1.203 176.513 175.510 -0.333 0.000 1.046 260 N CA 0.746 53.711 53.050 -0.142 0.000 0.904 260 N CB -0.211 38.288 38.487 0.019 0.000 0.964 260 N HN 0.369 nan 8.380 nan 0.000 0.444 261 Q N -0.430 119.035 119.800 -0.557 0.000 2.482 261 Q HA 0.203 4.544 4.340 0.001 0.000 0.209 261 Q C 1.059 176.835 176.000 -0.373 0.000 0.961 261 Q CA 0.383 55.872 55.803 -0.524 0.000 0.945 261 Q CB -0.338 27.896 28.738 -0.840 0.000 1.012 261 Q HN 0.419 nan 8.270 nan 0.000 0.515 262 G N -0.141 108.414 108.800 -0.408 0.000 2.175 262 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 262 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 262 G C 0.138 174.851 174.900 -0.311 0.000 0.982 262 G CA -0.048 44.837 45.100 -0.358 0.000 0.641 262 G HN 0.359 nan 8.290 nan 0.000 0.527 263 I N 1.695 122.096 120.570 -0.282 0.000 2.389 263 I HA 0.125 4.295 4.170 0.001 0.000 0.295 263 I C 1.648 177.664 176.117 -0.168 0.000 1.117 263 I CA 0.136 61.366 61.300 -0.117 0.000 1.317 263 I CB 1.074 39.069 38.000 -0.009 0.000 1.431 263 I HN 0.145 nan 8.210 nan 0.000 0.521 264 K N 5.939 126.193 120.400 -0.243 0.000 2.103 264 K HA -0.095 4.225 4.320 0.001 0.000 0.204 264 K C 0.297 176.752 176.600 -0.241 0.000 1.052 264 K CA 1.106 57.175 56.287 -0.365 0.000 0.945 264 K CB 0.130 32.268 32.500 -0.605 0.000 0.722 264 K HN 0.494 nan 8.250 nan 0.000 0.443 265 Y N 1.645 122.034 120.300 0.150 0.000 2.636 265 Y HA 0.119 4.670 4.550 0.001 0.000 0.334 265 Y C -0.397 175.614 175.900 0.186 0.000 1.286 265 Y CA -0.674 57.545 58.100 0.200 0.000 1.688 265 Y CB 0.564 39.234 38.460 0.349 0.000 1.662 265 Y HN -0.140 nan 8.280 nan 0.000 0.465 266 S N 3.046 118.747 115.700 0.002 0.000 2.474 266 S HA 0.623 5.093 4.470 0.001 0.000 0.321 266 S C -0.904 173.612 174.600 -0.141 0.000 1.080 266 S CA -0.554 57.720 58.200 0.124 0.000 1.106 266 S CB 0.398 63.679 63.200 0.135 0.000 0.984 266 S HN 0.328 nan 8.310 nan 0.000 0.464 267 F N 0.632 120.774 119.950 0.321 0.000 2.601 267 F HA 0.494 5.022 4.527 0.001 0.000 0.309 267 F C 0.385 176.333 175.800 0.248 0.000 1.089 267 F CA -0.674 57.457 58.000 0.218 0.000 0.940 267 F CB 2.226 41.309 39.000 0.138 0.000 1.273 267 F HN 0.229 nan 8.300 nan 0.000 0.450 268 T N 2.363 117.117 114.554 0.333 0.000 2.829 268 T HA 0.554 4.904 4.350 0.001 0.000 0.280 268 T C -1.058 173.796 174.700 0.257 0.000 0.999 268 T CA -0.463 61.820 62.100 0.305 0.000 0.983 268 T CB 0.678 69.622 68.868 0.126 0.000 0.968 268 T HN 0.221 nan 8.240 nan 0.000 0.446 269 F N 2.075 122.191 119.950 0.277 0.000 2.421 269 F HA 0.393 4.921 4.527 0.001 0.000 0.337 269 F C 0.924 176.883 175.800 0.265 0.000 1.105 269 F CA -0.852 57.321 58.000 0.289 0.000 1.049 269 F CB 1.242 40.424 39.000 0.304 0.000 1.139 269 F HN 0.288 nan 8.300 nan 0.000 0.479 270 E N 4.195 124.622 120.200 0.378 0.000 2.063 270 E HA 0.244 4.595 4.350 0.001 0.000 0.265 270 E C -0.382 176.365 176.600 0.244 0.000 0.919 270 E CA -0.570 55.978 56.400 0.248 0.000 0.756 270 E CB 1.321 31.056 29.700 0.058 0.000 1.120 270 E HN 0.342 nan 8.360 nan 0.000 0.414 271 L N 1.608 123.022 121.223 0.319 0.000 2.475 271 L HA 0.187 4.528 4.340 0.001 0.000 0.212 271 L C 1.295 178.290 176.870 0.209 0.000 1.204 271 L CA 0.094 55.124 54.840 0.317 0.000 0.843 271 L CB -0.015 42.210 42.059 0.277 0.000 1.360 271 L HN 0.384 nan 8.230 nan 0.000 0.527 272 R N -0.069 120.556 120.500 0.209 0.000 2.784 272 R HA 0.073 4.414 4.340 0.001 0.000 0.266 272 R C -0.352 176.028 176.300 0.133 0.000 1.044 272 R CA -0.146 56.043 56.100 0.148 0.000 1.151 272 R CB 0.217 30.603 30.300 0.144 0.000 1.037 272 R HN 0.723 nan 8.270 nan 0.000 0.478 273 D N -1.059 119.374 120.400 0.054 0.000 2.509 273 D HA 0.037 4.678 4.640 0.001 0.000 0.275 273 D C 0.279 176.601 176.300 0.036 0.000 1.189 273 D CA -0.389 53.628 54.000 0.028 0.000 1.098 273 D CB -0.148 40.655 40.800 0.005 0.000 1.177 273 D HN 0.504 nan 8.370 nan 0.000 0.599 274 T N -4.900 109.653 114.554 -0.001 0.000 3.258 274 T HA 0.573 4.924 4.350 0.001 0.000 0.259 274 T C 1.002 175.708 174.700 0.010 0.000 0.963 274 T CA 0.043 62.168 62.100 0.043 0.000 0.919 274 T CB -0.471 68.397 68.868 -0.001 0.000 1.110 274 T HN 0.862 nan 8.240 nan 0.000 0.550 275 G N 1.852 110.558 108.800 -0.157 0.000 2.617 275 G HA2 -0.232 3.729 3.960 0.001 0.000 0.197 275 G HA3 -0.232 3.729 3.960 0.001 0.000 0.197 275 G C 0.973 175.671 174.900 -0.337 0.000 1.017 275 G CA 0.128 45.103 45.100 -0.207 0.000 0.713 275 G HN 0.483 nan 8.290 nan 0.000 0.481 276 R N -0.377 119.912 120.500 -0.352 0.000 2.080 276 R HA -0.043 4.298 4.340 0.001 0.000 0.236 276 R C 2.106 177.982 176.300 -0.707 0.000 1.137 276 R CA 2.408 58.200 56.100 -0.514 0.000 0.943 276 R CB -0.267 29.662 30.300 -0.619 0.000 0.846 276 R HN 0.495 nan 8.270 nan 0.000 0.431 277 Y N -1.057 119.095 120.300 -0.246 0.000 2.524 277 Y HA 0.290 4.840 4.550 0.001 0.000 0.270 277 Y C 1.590 177.230 175.900 -0.433 0.000 1.094 277 Y CA 0.499 58.449 58.100 -0.250 0.000 1.276 277 Y CB 0.025 38.383 38.460 -0.169 0.000 1.130 277 Y HN 0.455 nan 8.280 nan 0.000 0.536 278 G N 0.821 109.184 108.800 -0.730 0.000 2.556 278 G HA2 -0.367 3.593 3.960 0.001 0.000 0.283 278 G HA3 -0.367 3.593 3.960 0.001 0.000 0.283 278 G C 0.647 175.059 174.900 -0.813 0.000 1.177 278 G CA 0.525 44.664 45.100 -1.601 0.000 0.978 278 G HN 0.190 nan 8.290 nan 0.000 0.554 279 F N 0.900 120.786 119.950 -0.107 0.000 2.502 279 F HA 0.305 4.832 4.527 0.001 0.000 0.298 279 F C 2.088 177.835 175.800 -0.089 0.000 1.111 279 F CA 0.853 58.869 58.000 0.027 0.000 1.445 279 F CB -0.091 38.919 39.000 0.017 0.000 1.081 279 F HN 0.140 nan 8.300 nan 0.000 0.558 280 L N 1.125 122.363 121.223 0.025 0.000 3.035 280 L HA 0.195 4.535 4.340 0.001 0.000 0.232 280 L C 0.173 177.047 176.870 0.007 0.000 1.341 280 L CA -0.276 54.548 54.840 -0.026 0.000 1.177 280 L CB -0.348 41.695 42.059 -0.025 0.000 1.555 280 L HN 0.058 nan 8.230 nan 0.000 0.473 281 L N 2.080 123.329 121.223 0.043 0.000 2.540 281 L HA 0.110 4.451 4.340 0.001 0.000 0.276 281 L C -1.732 175.140 176.870 0.005 0.000 1.212 281 L CA -1.272 53.582 54.840 0.023 0.000 0.893 281 L CB 0.849 42.987 42.059 0.132 0.000 1.138 281 L HN 0.055 nan 8.230 nan 0.000 0.491 282 P HA -0.034 nan 4.420 nan 0.000 0.267 282 P C 0.047 177.334 177.300 -0.022 0.000 1.200 282 P CA 0.055 63.053 63.100 -0.170 0.000 0.772 282 P CB 0.781 32.259 31.700 -0.369 0.000 0.855 283 A N 2.640 125.456 122.820 -0.007 0.000 2.019 283 A HA -0.170 4.151 4.320 0.001 0.000 0.219 283 A C 2.015 179.475 177.584 -0.207 0.000 1.164 283 A CA 1.997 53.898 52.037 -0.227 0.000 0.644 283 A CB -1.473 17.391 19.000 -0.227 0.000 0.805 283 A HN 0.605 nan 8.150 nan 0.000 0.449 284 S N -0.571 115.042 115.700 -0.145 0.000 2.507 284 S HA -0.139 4.332 4.470 0.001 0.000 0.235 284 S C 1.477 175.994 174.600 -0.140 0.000 0.988 284 S CA 1.083 59.203 58.200 -0.132 0.000 0.944 284 S CB -0.337 62.795 63.200 -0.114 0.000 0.762 284 S HN 0.719 nan 8.310 nan 0.000 0.526 285 Q N 0.085 119.806 119.800 -0.133 0.000 2.360 285 Q HA 0.321 4.662 4.340 0.001 0.000 0.202 285 Q C 1.548 177.479 176.000 -0.114 0.000 0.915 285 Q CA 0.005 55.739 55.803 -0.115 0.000 0.943 285 Q CB -0.177 28.518 28.738 -0.071 0.000 1.064 285 Q HN 0.604 nan 8.270 nan 0.000 0.511 286 I N 0.669 121.151 120.570 -0.148 0.000 2.113 286 I HA -0.316 3.855 4.170 0.001 0.000 0.238 286 I C 2.159 178.141 176.117 -0.224 0.000 1.070 286 I CA 1.500 62.705 61.300 -0.159 0.000 1.332 286 I CB -0.192 37.669 38.000 -0.232 0.000 1.044 286 I HN 0.187 nan 8.210 nan 0.000 0.402 287 I N 0.340 120.758 120.570 -0.252 0.000 2.252 287 I HA -0.161 4.010 4.170 0.001 0.000 0.245 287 I C -0.473 175.432 176.117 -0.353 0.000 1.102 287 I CA 1.281 62.339 61.300 -0.404 0.000 1.385 287 I CB -1.580 36.287 38.000 -0.221 0.000 1.064 287 I HN 0.148 nan 8.210 nan 0.000 0.414 288 P HA -0.154 nan 4.420 nan 0.000 0.216 288 P C 1.652 178.922 177.300 -0.050 0.000 1.153 288 P CA 1.668 64.675 63.100 -0.155 0.000 0.858 288 P CB -0.123 31.354 31.700 -0.371 0.000 0.789 289 T N -0.624 113.873 114.554 -0.095 0.000 2.708 289 T HA -0.134 4.216 4.350 0.001 0.000 0.266 289 T C 1.908 176.551 174.700 -0.096 0.000 1.037 289 T CA 1.695 63.778 62.100 -0.028 0.000 1.146 289 T CB -1.024 67.841 68.868 -0.005 0.000 0.865 289 T HN 0.042 nan 8.240 nan 0.000 0.435 290 A N 1.447 124.094 122.820 -0.287 0.000 1.883 290 A HA -0.207 4.114 4.320 0.001 0.000 0.217 290 A C 2.290 179.623 177.584 -0.419 0.000 1.186 290 A CA 1.760 53.542 52.037 -0.426 0.000 0.624 290 A CB -0.731 17.775 19.000 -0.823 0.000 0.822 290 A HN 0.574 nan 8.150 nan 0.000 0.444 291 Q N -0.411 119.035 119.800 -0.590 0.000 2.084 291 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 291 Q C 2.117 178.155 176.000 0.063 0.000 0.978 291 Q CA 1.715 57.364 55.803 -0.257 0.000 0.844 291 Q CB -0.260 28.413 28.738 -0.108 0.000 0.898 291 Q HN 0.968 nan 8.270 nan 0.000 0.426 292 E N -0.089 120.149 120.200 0.063 0.000 2.107 292 E HA -0.141 4.210 4.350 0.001 0.000 0.191 292 E C 1.925 178.543 176.600 0.030 0.000 0.982 292 E CA 1.503 57.929 56.400 0.044 0.000 0.809 292 E CB -0.355 29.395 29.700 0.082 0.000 0.756 292 E HN 0.096 nan 8.360 nan 0.000 0.459 293 T N 0.216 114.807 114.554 0.061 0.000 2.915 293 T HA -0.189 4.162 4.350 0.001 0.000 0.269 293 T C 1.244 176.008 174.700 0.107 0.000 1.071 293 T CA 1.136 63.246 62.100 0.016 0.000 1.132 293 T CB -0.629 68.242 68.868 0.005 0.000 0.878 293 T HN 0.528 nan 8.240 nan 0.000 0.479 294 W N 1.400 122.772 121.300 0.121 0.000 2.317 294 W HA -0.205 4.456 4.660 0.001 0.000 0.318 294 W C 1.620 178.093 176.519 -0.076 0.000 1.227 294 W CA 1.169 58.508 57.345 -0.011 0.000 1.269 294 W CB -0.504 29.027 29.460 0.119 0.000 1.155 294 W HN 0.304 nan 8.180 nan 0.000 0.484 295 L N 0.675 121.759 121.223 -0.231 0.000 2.042 295 L HA -0.166 4.175 4.340 0.001 0.000 0.210 295 L C 2.795 179.478 176.870 -0.312 0.000 1.076 295 L CA 1.674 56.315 54.840 -0.333 0.000 0.749 295 L CB -1.708 40.263 42.059 -0.148 0.000 0.893 295 L HN 0.111 nan 8.230 nan 0.000 0.432 296 G N -0.496 108.186 108.800 -0.198 0.000 2.403 296 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 296 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 296 G C 1.603 176.459 174.900 -0.073 0.000 1.154 296 G CA 0.680 45.731 45.100 -0.082 0.000 0.784 296 G HN 0.178 nan 8.290 nan 0.000 0.538 297 V N 0.754 120.530 119.914 -0.230 0.000 2.379 297 V HA -0.037 4.084 4.120 0.001 0.000 0.245 297 V C 2.722 178.603 176.094 -0.356 0.000 1.044 297 V CA 1.008 63.179 62.300 -0.215 0.000 1.036 297 V CB -0.354 31.323 31.823 -0.244 0.000 0.664 297 V HN 0.323 nan 8.190 nan 0.000 0.453 298 L N -0.042 120.751 121.223 -0.718 0.000 2.043 298 L HA -0.242 4.099 4.340 0.001 0.000 0.212 298 L C 2.571 179.252 176.870 -0.316 0.000 1.075 298 L CA 2.253 56.709 54.840 -0.640 0.000 0.752 298 L CB -0.564 41.000 42.059 -0.826 0.000 0.891 298 L HN 0.419 nan 8.230 nan 0.000 0.432 299 T N -0.060 114.333 114.554 -0.268 0.000 2.746 299 T HA -0.163 4.187 4.350 0.001 0.000 0.267 299 T C 1.857 176.473 174.700 -0.141 0.000 1.039 299 T CA 1.328 63.322 62.100 -0.177 0.000 1.142 299 T CB -0.134 68.630 68.868 -0.173 0.000 0.866 299 T HN 0.253 nan 8.240 nan 0.000 0.444 300 I N 0.810 121.292 120.570 -0.147 0.000 2.202 300 I HA -0.162 4.009 4.170 0.001 0.000 0.242 300 I C 2.489 178.570 176.117 -0.060 0.000 1.091 300 I CA 1.336 62.565 61.300 -0.118 0.000 1.368 300 I CB -0.357 37.585 38.000 -0.097 0.000 1.058 300 I HN 0.257 nan 8.210 nan 0.000 0.410 301 M N -0.050 119.517 119.600 -0.055 0.000 2.159 301 M HA -0.220 4.261 4.480 0.001 0.000 0.263 301 M C 2.044 178.309 176.300 -0.058 0.000 1.063 301 M CA 1.759 57.038 55.300 -0.034 0.000 1.110 301 M CB -0.536 32.049 32.600 -0.025 0.000 1.374 301 M HN 0.190 nan 8.290 nan 0.000 0.411 302 E N -0.711 119.448 120.200 -0.068 0.000 2.110 302 E HA -0.233 4.117 4.350 0.001 0.000 0.193 302 E C 1.829 178.387 176.600 -0.069 0.000 0.988 302 E CA 1.212 57.575 56.400 -0.063 0.000 0.804 302 E CB -0.192 29.472 29.700 -0.060 0.000 0.745 302 E HN 0.574 nan 8.360 nan 0.000 0.458 303 H N -0.159 118.811 119.070 -0.166 0.000 2.428 303 H HA -0.001 4.556 4.556 0.001 0.000 0.296 303 H C 1.864 177.003 175.328 -0.315 0.000 1.062 303 H CA 1.715 57.642 56.048 -0.203 0.000 1.350 303 H CB 0.192 29.826 29.762 -0.214 0.000 1.403 303 H HN -0.028 nan 8.280 nan 0.000 0.533 304 T N -0.047 114.332 114.554 -0.292 0.000 2.867 304 T HA -0.110 4.240 4.350 0.001 0.000 0.268 304 T C 2.092 176.706 174.700 -0.144 0.000 1.057 304 T CA 1.165 63.060 62.100 -0.341 0.000 1.136 304 T CB -0.270 68.499 68.868 -0.165 0.000 0.874 304 T HN 0.179 nan 8.240 nan 0.000 0.466 305 V N 2.423 122.270 119.914 -0.112 0.000 2.261 305 V HA -0.147 3.974 4.120 0.001 0.000 0.246 305 V C 2.111 178.151 176.094 -0.090 0.000 1.047 305 V CA 1.479 63.735 62.300 -0.074 0.000 1.015 305 V CB -0.737 31.045 31.823 -0.068 0.000 0.642 305 V HN 0.381 nan 8.190 nan 0.000 0.446 306 N N 0.271 118.884 118.700 -0.145 0.000 2.550 306 N HA 0.001 4.742 4.740 0.001 0.000 0.186 306 N C 0.547 175.963 175.510 -0.156 0.000 1.110 306 N CA 0.441 53.402 53.050 -0.148 0.000 0.912 306 N CB -0.272 38.109 38.487 -0.176 0.000 0.968 306 N HN 0.638 nan 8.380 nan 0.000 0.448 307 N N 0.000 118.602 118.700 -0.163 0.000 1.763 307 N HA 0.000 4.741 4.740 0.001 0.000 0.220 307 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 307 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667