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 1fmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYXXXX LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTS KDTENGGEAT FGGIDESKFK GDITWLPVRR KAYWEVKFEG DATA SEQUENCE IGLGDEYAEL ESHGAAIDTG TSLITLPSGL AEMINAEIGA KKGWTGQYTL DATA SEQUENCE DcNTRDNLPD LIFNFNGYNF TIGPYDYTLE VSGScISAIT PMDFPEPVGP DATA SEQUENCE LAIVGDAFLR KYYSIYDLGN NAVGLAKAI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 G N -0.590 108.170 108.800 -0.066 0.000 3.234 2 G HA2 0.557 4.517 3.960 -0.000 0.000 0.159 2 G HA3 0.557 4.517 3.960 -0.000 0.000 0.159 2 G C -1.046 173.654 174.900 -0.334 0.000 1.175 2 G CA -0.643 44.342 45.100 -0.191 0.000 0.900 2 G HN 0.196 nan 8.290 nan 0.000 0.621 3 H N 1.386 120.556 119.070 0.166 0.000 2.638 3 H HA 0.346 4.902 4.556 -0.000 0.000 0.303 3 H C -0.801 174.640 175.328 0.189 0.000 1.034 3 H CA -0.531 55.612 56.048 0.159 0.000 1.225 3 H CB 1.107 30.971 29.762 0.170 0.000 1.394 3 H HN 0.310 nan 8.280 nan 0.000 0.477 4 D N 1.711 122.221 120.400 0.185 0.000 2.348 4 D HA 0.356 4.995 4.640 -0.000 0.000 0.249 4 D C -0.052 176.337 176.300 0.148 0.000 1.110 4 D CA -0.435 53.648 54.000 0.137 0.000 0.967 4 D CB 2.736 43.581 40.800 0.075 0.000 1.139 4 D HN 0.171 nan 8.370 nan 0.000 0.466 5 V N 1.678 121.657 119.914 0.109 0.000 2.950 5 V HA 0.293 4.412 4.120 -0.000 0.000 0.295 5 V C -2.594 173.534 176.094 0.056 0.000 1.297 5 V CA -1.441 60.915 62.300 0.094 0.000 0.962 5 V CB 2.805 34.712 31.823 0.139 0.000 1.081 5 V HN 0.422 nan 8.190 nan 0.000 0.432 6 P HA 0.432 nan 4.420 nan 0.000 0.279 6 P C -1.300 176.027 177.300 0.044 0.000 1.252 6 P CA -0.418 62.714 63.100 0.054 0.000 0.811 6 P CB 1.537 33.267 31.700 0.050 0.000 1.035 7 L N 1.041 122.295 121.223 0.052 0.000 2.329 7 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 7 L C 0.522 177.364 176.870 -0.046 0.000 1.014 7 L CA -0.531 54.332 54.840 0.037 0.000 0.814 7 L CB 1.905 44.047 42.059 0.139 0.000 1.257 7 L HN 0.274 nan 8.230 nan 0.000 0.424 8 T N 1.811 116.215 114.554 -0.251 0.000 2.738 8 T HA 0.155 4.504 4.350 -0.000 0.000 0.298 8 T C -0.055 174.302 174.700 -0.571 0.000 0.962 8 T CA -0.331 61.514 62.100 -0.424 0.000 0.972 8 T CB 0.244 68.718 68.868 -0.657 0.000 0.928 8 T HN 0.358 nan 8.240 nan 0.000 0.474 9 N N 3.163 121.649 118.700 -0.358 0.000 2.420 9 N HA 0.091 4.831 4.740 -0.000 0.000 0.249 9 N C -1.347 173.995 175.510 -0.280 0.000 1.033 9 N CA -0.592 52.145 53.050 -0.521 0.000 0.944 9 N CB 0.262 38.498 38.487 -0.420 0.000 1.113 9 N HN 0.565 nan 8.380 nan 0.000 0.502 10 Y N 6.052 126.135 120.300 -0.362 0.000 2.434 10 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 10 Y C 0.695 176.534 175.900 -0.102 0.000 0.965 10 Y CA -0.886 57.141 58.100 -0.122 0.000 1.205 10 Y CB 0.074 38.569 38.460 0.058 0.000 1.121 10 Y HN 0.580 nan 8.280 nan 0.000 0.507 11 L N 4.913 125.866 121.223 -0.451 0.000 4.001 11 L HA -0.460 3.880 4.340 -0.000 0.000 0.413 11 L C 0.419 177.136 176.870 -0.254 0.000 1.185 11 L CA 0.972 55.561 54.840 -0.418 0.000 0.963 11 L CB -1.244 40.410 42.059 -0.675 0.000 1.976 11 L HN 0.872 nan 8.230 nan 0.000 0.939 12 N N -2.376 116.182 118.700 -0.238 0.000 2.681 12 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 12 N C 0.812 176.319 175.510 -0.004 0.000 1.133 12 N CA 1.484 54.483 53.050 -0.086 0.000 0.732 12 N CB -0.674 37.822 38.487 0.016 0.000 1.107 12 N HN 0.738 nan 8.380 nan 0.000 0.559 13 A N -1.260 121.488 122.820 -0.119 0.000 2.141 13 A HA 0.240 4.559 4.320 -0.000 0.000 0.201 13 A C 0.334 177.985 177.584 0.112 0.000 1.344 13 A CA 0.330 52.380 52.037 0.022 0.000 0.971 13 A CB 0.635 19.620 19.000 -0.024 0.000 1.035 13 A HN 0.225 nan 8.150 nan 0.000 0.480 14 Q N -0.458 119.365 119.800 0.039 0.000 2.263 14 Q HA 0.474 4.814 4.340 -0.000 0.000 0.266 14 Q C -2.173 173.847 176.000 0.034 0.000 1.002 14 Q CA -0.383 55.543 55.803 0.205 0.000 0.790 14 Q CB 2.000 31.002 28.738 0.439 0.000 1.272 14 Q HN 0.429 nan 8.270 nan 0.000 0.435 15 Y N 2.367 122.743 120.300 0.126 0.000 2.334 15 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 15 Y C -0.504 175.456 175.900 0.100 0.000 0.960 15 Y CA -0.764 57.352 58.100 0.025 0.000 1.164 15 Y CB 0.771 39.253 38.460 0.036 0.000 1.155 15 Y HN 0.510 nan 8.280 nan 0.000 0.478 16 Y N -0.564 119.836 120.300 0.168 0.000 2.698 16 Y HA 0.930 5.480 4.550 -0.000 0.000 0.332 16 Y C -0.432 175.530 175.900 0.103 0.000 1.119 16 Y CA -1.387 56.782 58.100 0.114 0.000 1.109 16 Y CB 1.833 40.348 38.460 0.091 0.000 1.308 16 Y HN 0.405 nan 8.280 nan 0.000 0.499 17 T N -0.252 114.500 114.554 0.330 0.000 2.802 17 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 17 T C -2.096 172.715 174.700 0.185 0.000 1.405 17 T CA -0.844 61.378 62.100 0.203 0.000 1.016 17 T CB 1.269 70.203 68.868 0.111 0.000 1.352 17 T HN 0.725 nan 8.240 nan 0.000 0.498 18 D N 2.513 122.990 120.400 0.128 0.000 2.256 18 D HA 0.552 5.192 4.640 -0.000 0.000 0.250 18 D C 0.235 176.560 176.300 0.042 0.000 1.093 18 D CA 0.012 54.062 54.000 0.083 0.000 0.882 18 D CB 1.172 42.007 40.800 0.058 0.000 1.185 18 D HN 0.660 nan 8.370 nan 0.000 0.437 19 I N -2.235 118.353 120.570 0.031 0.000 3.264 19 I HA 0.653 4.822 4.170 -0.000 0.000 0.315 19 I C -0.391 175.733 176.117 0.012 0.000 1.154 19 I CA -0.904 60.391 61.300 -0.008 0.000 0.962 19 I CB 2.441 40.409 38.000 -0.053 0.000 1.265 19 I HN 0.265 nan 8.210 nan 0.000 0.463 20 T N 0.227 114.772 114.554 -0.014 0.000 2.901 20 T HA 0.804 5.154 4.350 -0.000 0.000 0.293 20 T C -0.921 173.774 174.700 -0.007 0.000 1.084 20 T CA -0.855 61.252 62.100 0.011 0.000 1.008 20 T CB 1.993 70.856 68.868 -0.009 0.000 1.170 20 T HN 0.669 nan 8.240 nan 0.000 0.509 21 L N 0.822 122.075 121.223 0.049 0.000 2.516 21 L HA 0.676 5.015 4.340 -0.000 0.000 0.267 21 L C 0.275 177.246 176.870 0.169 0.000 0.957 21 L CA -0.303 54.535 54.840 -0.004 0.000 0.860 21 L CB 1.577 43.481 42.059 -0.258 0.000 1.265 21 L HN 1.441 nan 8.230 nan 0.000 0.403 22 G N 1.719 110.620 108.800 0.168 0.000 2.555 22 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.686 22 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.686 22 G C -0.889 174.092 174.900 0.134 0.000 1.275 22 G CA -0.797 44.438 45.100 0.226 0.000 0.871 22 G HN 0.434 nan 8.290 nan 0.000 0.603 23 T N 3.505 118.139 114.554 0.133 0.000 2.906 23 T HA 0.667 5.017 4.350 -0.000 0.000 0.302 23 T C -2.337 172.404 174.700 0.069 0.000 1.002 23 T CA -0.601 61.550 62.100 0.084 0.000 0.988 23 T CB 2.597 71.512 68.868 0.078 0.000 0.972 23 T HN 0.638 nan 8.240 nan 0.000 0.447 24 P HA 0.278 nan 4.420 nan 0.000 0.274 24 P C -2.711 174.617 177.300 0.048 0.000 1.246 24 P CA -1.742 61.380 63.100 0.037 0.000 0.795 24 P CB -0.338 31.373 31.700 0.017 0.000 1.006 25 P HA 0.039 nan 4.420 nan 0.000 0.265 25 P C -0.475 176.831 177.300 0.010 0.000 1.193 25 P CA 0.582 63.703 63.100 0.035 0.000 0.765 25 P CB 0.597 32.303 31.700 0.011 0.000 0.823 26 Q N 2.334 122.151 119.800 0.030 0.000 2.274 26 Q HA 0.317 4.657 4.340 -0.000 0.000 0.260 26 Q C -0.423 175.436 176.000 -0.235 0.000 0.974 26 Q CA -0.746 55.011 55.803 -0.078 0.000 0.876 26 Q CB 1.388 30.157 28.738 0.052 0.000 1.297 26 Q HN 0.455 nan 8.270 nan 0.000 0.446 27 N N 1.155 119.594 118.700 -0.435 0.000 2.473 27 N HA 0.578 5.318 4.740 -0.000 0.000 0.291 27 N C -1.397 173.622 175.510 -0.819 0.000 1.083 27 N CA -0.081 52.715 53.050 -0.422 0.000 0.951 27 N CB 0.977 39.326 38.487 -0.230 0.000 1.164 27 N HN 0.312 nan 8.380 nan 0.000 0.480 28 F N -0.133 119.785 119.950 -0.053 0.000 2.596 28 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 28 F C -0.084 175.677 175.800 -0.064 0.000 1.116 28 F CA -1.008 56.947 58.000 -0.074 0.000 0.957 28 F CB 1.950 40.872 39.000 -0.130 0.000 1.250 28 F HN 0.042 nan 8.300 nan 0.000 0.444 29 K N 3.400 123.875 120.400 0.124 0.000 2.253 29 K HA 0.635 4.955 4.320 -0.000 0.000 0.277 29 K C -0.968 175.645 176.600 0.022 0.000 1.053 29 K CA -0.628 55.691 56.287 0.053 0.000 0.892 29 K CB 1.665 34.086 32.500 -0.130 0.000 1.102 29 K HN 0.465 nan 8.250 nan 0.000 0.469 30 V N 0.848 120.802 119.914 0.066 0.000 2.876 30 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 30 V C -0.198 175.922 176.094 0.043 0.000 1.085 30 V CA -1.212 61.070 62.300 -0.031 0.000 0.945 30 V CB 1.515 33.242 31.823 -0.159 0.000 1.017 30 V HN 0.563 nan 8.190 nan 0.000 0.428 31 I N 3.501 124.010 120.570 -0.101 0.000 2.496 31 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 31 I C -0.002 176.100 176.117 -0.024 0.000 1.080 31 I CA -0.122 61.146 61.300 -0.052 0.000 1.404 31 I CB 1.033 38.870 38.000 -0.272 0.000 1.403 31 I HN 0.496 nan 8.210 nan 0.000 0.539 32 L N 6.136 127.419 121.223 0.100 0.000 2.328 32 L HA 0.195 4.534 4.340 -0.000 0.000 0.280 32 L C -0.198 176.673 176.870 0.000 0.000 1.111 32 L CA -0.294 54.625 54.840 0.131 0.000 0.909 32 L CB -0.025 42.274 42.059 0.400 0.000 1.277 32 L HN 0.533 nan 8.230 nan 0.000 0.433 33 D N 1.812 122.181 120.400 -0.051 0.000 2.422 33 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 33 D C 1.421 177.684 176.300 -0.061 0.000 1.190 33 D CA -0.266 53.694 54.000 -0.067 0.000 0.905 33 D CB 1.170 41.968 40.800 -0.004 0.000 1.034 33 D HN 0.517 nan 8.370 nan 0.000 0.507 34 T N -0.062 114.390 114.554 -0.170 0.000 3.163 34 T HA 0.067 4.417 4.350 -0.000 0.000 0.260 34 T C 1.547 176.346 174.700 0.165 0.000 1.156 34 T CA 0.322 62.381 62.100 -0.069 0.000 1.072 34 T CB 0.084 68.702 68.868 -0.417 0.000 0.937 34 T HN 0.282 nan 8.240 nan 0.000 0.528 35 G N 0.677 109.538 108.800 0.102 0.000 3.088 35 G HA2 0.423 4.383 3.960 -0.000 0.000 0.217 35 G HA3 0.423 4.383 3.960 -0.000 0.000 0.217 35 G C 0.334 175.371 174.900 0.229 0.000 1.159 35 G CA 0.159 45.360 45.100 0.169 0.000 0.760 35 G HN 0.795 nan 8.290 nan 0.000 0.550 36 S N -1.898 113.919 115.700 0.195 0.000 2.625 36 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 36 S C -0.243 174.463 174.600 0.177 0.000 1.161 36 S CA -0.404 57.913 58.200 0.195 0.000 0.820 36 S CB 1.705 65.033 63.200 0.212 0.000 1.137 36 S HN -0.065 nan 8.310 nan 0.000 0.470 37 S N 0.600 116.401 115.700 0.168 0.000 2.651 37 S HA 0.413 4.883 4.470 -0.000 0.000 0.246 37 S C -0.639 174.061 174.600 0.168 0.000 1.039 37 S CA -0.529 57.764 58.200 0.155 0.000 1.013 37 S CB -0.703 62.562 63.200 0.110 0.000 0.861 37 S HN 0.665 nan 8.310 nan 0.000 0.485 38 N N 1.157 119.989 118.700 0.219 0.000 2.265 38 N HA 0.614 5.354 4.740 -0.000 0.000 0.300 38 N C -1.493 174.116 175.510 0.165 0.000 1.148 38 N CA -0.756 52.440 53.050 0.244 0.000 0.772 38 N CB 1.440 40.188 38.487 0.435 0.000 1.434 38 N HN 0.069 nan 8.380 nan 0.000 0.481 39 L N 2.943 124.219 121.223 0.087 0.000 2.282 39 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 39 L C -1.430 175.444 176.870 0.006 0.000 1.033 39 L CA -0.560 54.249 54.840 -0.051 0.000 0.807 39 L CB 0.084 42.093 42.059 -0.084 0.000 1.209 39 L HN 0.646 nan 8.230 nan 0.000 0.423 40 W N 6.386 127.600 121.300 -0.145 0.000 3.274 40 W HA 0.687 5.347 4.660 -0.000 0.000 0.327 40 W C -1.811 174.539 176.519 -0.282 0.000 1.172 40 W CA -1.056 56.159 57.345 -0.217 0.000 1.217 40 W CB 0.640 29.969 29.460 -0.217 0.000 1.376 40 W HN 0.594 nan 8.180 nan 0.000 0.507 41 V N -0.439 119.421 119.914 -0.090 0.000 3.126 41 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 41 V C -2.785 173.308 176.094 -0.003 0.000 1.138 41 V CA -3.128 58.957 62.300 -0.359 0.000 1.034 41 V CB 1.689 32.752 31.823 -1.267 0.000 1.075 41 V HN 0.342 nan 8.190 nan 0.000 0.442 42 P HA 0.332 nan 4.420 nan 0.000 0.277 42 P C -0.585 176.749 177.300 0.056 0.000 1.240 42 P CA 0.014 63.151 63.100 0.062 0.000 0.798 42 P CB 0.939 32.696 31.700 0.096 0.000 0.979 43 S N 0.952 116.660 115.700 0.014 0.000 2.554 43 S HA 0.138 4.608 4.470 -0.000 0.000 0.278 43 S C 1.267 175.902 174.600 0.058 0.000 1.242 43 S CA -0.494 57.730 58.200 0.040 0.000 1.051 43 S CB -0.252 62.906 63.200 -0.070 0.000 0.986 43 S HN 0.431 nan 8.310 nan 0.000 0.502 44 N N 3.054 121.806 118.700 0.086 0.000 2.651 44 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 44 N C 0.764 176.295 175.510 0.034 0.000 1.149 44 N CA 1.407 54.494 53.050 0.060 0.000 0.933 44 N CB 0.033 38.544 38.487 0.041 0.000 0.974 44 N HN 0.761 nan 8.380 nan 0.000 0.448 45 E N -1.202 119.020 120.200 0.036 0.000 2.526 45 E HA 0.115 4.465 4.350 -0.000 0.000 0.208 45 E C -0.270 176.318 176.600 -0.019 0.000 0.997 45 E CA -0.353 56.065 56.400 0.031 0.000 0.961 45 E CB 0.143 29.903 29.700 0.100 0.000 1.030 45 E HN 0.298 nan 8.360 nan 0.000 0.483 46 c N 1.412 119.978 118.600 -0.057 0.000 2.627 46 c HA 0.378 4.948 4.570 -0.000 0.000 0.404 46 c C 1.683 175.639 174.090 -0.223 0.000 1.340 46 c CA -0.134 56.132 56.329 -0.106 0.000 1.758 46 c CB -0.489 41.958 42.510 -0.105 0.000 2.501 46 c HN 0.520 nan 8.230 nan 0.000 0.588 47 G N 5.214 113.892 108.800 -0.203 0.000 3.383 47 G HA2 0.238 4.198 3.960 -0.000 0.000 0.251 47 G HA3 0.238 4.198 3.960 -0.000 0.000 0.251 47 G C 0.541 175.256 174.900 -0.309 0.000 1.203 47 G CA 0.001 44.911 45.100 -0.316 0.000 0.852 47 G HN 0.734 nan 8.290 nan 0.000 0.531 48 S N -0.090 115.460 115.700 -0.249 0.000 2.614 48 S HA 0.283 4.752 4.470 -0.000 0.000 0.265 48 S C 1.818 176.379 174.600 -0.065 0.000 1.303 48 S CA -0.720 57.413 58.200 -0.112 0.000 1.000 48 S CB 1.204 64.368 63.200 -0.059 0.000 0.935 48 S HN 0.266 nan 8.310 nan 0.000 0.551 49 L N 1.394 122.670 121.223 0.089 0.000 1.970 49 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 49 L C 2.603 179.583 176.870 0.183 0.000 1.071 49 L CA 1.739 56.700 54.840 0.201 0.000 0.751 49 L CB -1.442 40.709 42.059 0.153 0.000 0.889 49 L HN 0.737 nan 8.230 nan 0.000 0.432 50 A N -0.375 122.535 122.820 0.149 0.000 1.978 50 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 50 A C 2.409 180.131 177.584 0.230 0.000 1.170 50 A CA 2.019 54.176 52.037 0.200 0.000 0.636 50 A CB -1.239 17.887 19.000 0.211 0.000 0.810 50 A HN 0.636 nan 8.150 nan 0.000 0.448 51 c N -2.090 116.565 118.600 0.091 0.000 2.453 51 c HA -0.049 4.520 4.570 -0.000 0.000 0.277 51 c C 2.380 176.515 174.090 0.074 0.000 1.262 51 c CA 0.823 57.178 56.329 0.042 0.000 1.718 51 c CB -1.693 40.751 42.510 -0.110 0.000 2.031 51 c HN 0.681 nan 8.230 nan 0.000 0.480 52 F N 0.998 120.967 119.950 0.032 0.000 2.115 52 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 52 F C 2.080 177.850 175.800 -0.049 0.000 1.092 52 F CA 1.288 59.288 58.000 -0.000 0.000 1.245 52 F CB -0.340 38.657 39.000 -0.005 0.000 0.995 52 F HN 0.204 nan 8.300 nan 0.000 0.481 53 L N -1.669 119.616 121.223 0.102 0.000 2.465 53 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 53 L C 0.528 177.118 176.870 -0.467 0.000 1.145 53 L CA 0.487 55.210 54.840 -0.195 0.000 0.834 53 L CB -0.556 41.323 42.059 -0.301 0.000 0.944 53 L HN 0.156 nan 8.230 nan 0.000 0.451 54 H N -1.684 117.404 119.070 0.030 0.000 2.812 54 H HA 0.346 4.902 4.556 -0.000 0.000 0.355 54 H C -0.204 175.158 175.328 0.057 0.000 1.207 54 H CA -0.942 55.112 56.048 0.009 0.000 1.217 54 H CB 1.417 31.168 29.762 -0.019 0.000 1.874 54 H HN -0.177 nan 8.280 nan 0.000 0.581 55 S N 1.289 117.121 115.700 0.220 0.000 2.498 55 S HA 0.101 4.571 4.470 -0.000 0.000 0.281 55 S C 0.313 175.177 174.600 0.439 0.000 1.265 55 S CA -0.054 58.242 58.200 0.160 0.000 1.071 55 S CB 0.073 63.240 63.200 -0.055 0.000 0.894 55 S HN 0.267 nan 8.310 nan 0.000 0.491 56 K N 1.754 122.340 120.400 0.311 0.000 2.123 56 K HA 0.391 4.710 4.320 -0.000 0.000 0.248 56 K C -0.881 176.048 176.600 0.549 0.000 0.969 56 K CA -0.710 55.806 56.287 0.382 0.000 0.882 56 K CB 0.921 33.530 32.500 0.182 0.000 1.080 56 K HN 0.578 nan 8.250 nan 0.000 0.441 57 Y N 1.163 121.682 120.300 0.365 0.000 2.342 57 Y HA 0.215 4.765 4.550 -0.000 0.000 0.334 57 Y C -0.890 175.117 175.900 0.178 0.000 1.067 57 Y CA -0.847 57.463 58.100 0.349 0.000 1.128 57 Y CB 1.248 39.832 38.460 0.207 0.000 1.200 57 Y HN 0.484 nan 8.280 nan 0.000 0.464 58 D N 5.107 125.210 120.400 -0.495 0.000 2.446 58 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 58 D C 0.525 176.393 176.300 -0.720 0.000 1.137 58 D CA -0.254 53.486 54.000 -0.433 0.000 0.890 58 D CB 0.366 41.060 40.800 -0.177 0.000 1.071 58 D HN 0.895 nan 8.370 nan 0.000 0.528 59 H N 2.358 120.777 119.070 -1.085 0.000 2.491 59 H HA -0.017 4.539 4.556 -0.000 0.000 0.290 59 H C 0.888 175.890 175.328 -0.543 0.000 1.050 59 H CA 0.660 56.106 56.048 -1.003 0.000 1.309 59 H CB -0.083 28.698 29.762 -1.634 0.000 1.392 59 H HN 0.324 nan 8.280 nan 0.000 0.554 60 E N 1.112 121.018 120.200 -0.490 0.000 2.268 60 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 60 E C 2.029 178.537 176.600 -0.154 0.000 0.995 60 E CA 1.103 57.314 56.400 -0.315 0.000 0.836 60 E CB -0.105 29.427 29.700 -0.280 0.000 0.763 60 E HN 0.637 nan 8.360 nan 0.000 0.491 61 A N -0.019 122.711 122.820 -0.150 0.000 2.251 61 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 61 A C 0.890 178.465 177.584 -0.014 0.000 1.187 61 A CA 0.000 51.993 52.037 -0.074 0.000 0.823 61 A CB 0.277 19.230 19.000 -0.077 0.000 0.846 61 A HN 0.076 nan 8.150 nan 0.000 0.486 62 S N -0.349 115.362 115.700 0.018 0.000 2.478 62 S HA 0.379 4.849 4.470 -0.000 0.000 0.312 62 S C 1.201 175.896 174.600 0.159 0.000 1.094 62 S CA 0.096 58.372 58.200 0.127 0.000 1.081 62 S CB 1.250 64.603 63.200 0.255 0.000 1.007 62 S HN 0.560 nan 8.310 nan 0.000 0.475 63 S N 3.371 119.144 115.700 0.122 0.000 2.461 63 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 63 S C 1.656 176.333 174.600 0.128 0.000 1.005 63 S CA 1.020 59.283 58.200 0.105 0.000 0.942 63 S CB -0.456 62.785 63.200 0.069 0.000 0.776 63 S HN 0.806 nan 8.310 nan 0.000 0.514 64 S N -0.055 115.741 115.700 0.161 0.000 2.458 64 S HA 0.138 4.608 4.470 -0.000 0.000 0.223 64 S C 0.649 175.377 174.600 0.213 0.000 1.019 64 S CA -0.446 57.848 58.200 0.157 0.000 0.937 64 S CB -0.972 62.317 63.200 0.147 0.000 0.788 64 S HN 0.576 nan 8.310 nan 0.000 0.511 65 Y N 3.553 123.959 120.300 0.177 0.000 2.914 65 Y HA 0.204 4.754 4.550 -0.000 0.000 0.348 65 Y C -0.099 175.896 175.900 0.157 0.000 1.278 65 Y CA 0.228 58.466 58.100 0.231 0.000 1.491 65 Y CB 0.383 39.014 38.460 0.285 0.000 1.334 65 Y HN 0.005 nan 8.280 nan 0.000 0.650 66 K N 4.145 123.956 120.400 -0.982 0.000 2.588 66 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 66 K C -0.922 174.975 176.600 -1.171 0.000 0.972 66 K CA -0.351 55.440 56.287 -0.828 0.000 0.821 66 K CB 1.579 33.891 32.500 -0.312 0.000 1.249 66 K HN 0.804 nan 8.250 nan 0.000 0.442 67 A N 1.861 124.157 122.820 -0.873 0.000 2.386 67 A HA 0.240 4.560 4.320 -0.000 0.000 0.246 67 A C 0.838 178.364 177.584 -0.097 0.000 1.089 67 A CA 0.329 52.232 52.037 -0.223 0.000 0.790 67 A CB 0.277 19.342 19.000 0.109 0.000 1.042 67 A HN 0.896 nan 8.150 nan 0.000 0.497 68 N N -1.089 117.630 118.700 0.031 0.000 2.357 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 68 N C 1.160 176.695 175.510 0.042 0.000 1.035 68 N CA 1.473 54.528 53.050 0.008 0.000 0.839 68 N CB 0.159 38.634 38.487 -0.019 0.000 1.723 68 N HN 1.483 nan 8.380 nan 0.000 0.617 69 G N 0.718 109.578 108.800 0.101 0.000 2.284 69 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.261 69 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.261 69 G C 0.109 175.060 174.900 0.085 0.000 0.997 69 G CA 1.077 46.201 45.100 0.039 0.000 0.621 69 G HN 0.458 nan 8.290 nan 0.000 0.534 70 T N 1.710 116.319 114.554 0.092 0.000 2.849 70 T HA 0.286 4.636 4.350 -0.000 0.000 0.289 70 T C 0.550 175.346 174.700 0.159 0.000 1.010 70 T CA 0.780 62.937 62.100 0.096 0.000 1.161 70 T CB 0.959 69.873 68.868 0.077 0.000 0.989 70 T HN 0.520 nan 8.240 nan 0.000 0.523 71 E N 2.119 122.398 120.200 0.131 0.000 2.452 71 E HA 0.253 4.603 4.350 -0.000 0.000 0.261 71 E C -0.745 175.978 176.600 0.205 0.000 0.987 71 E CA -0.041 56.452 56.400 0.155 0.000 0.926 71 E CB 0.360 30.111 29.700 0.085 0.000 0.934 71 E HN 0.566 nan 8.360 nan 0.000 0.452 72 F N 2.690 122.658 119.950 0.029 0.000 2.608 72 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 72 F C -1.579 174.209 175.800 -0.021 0.000 1.103 72 F CA -0.307 57.692 58.000 -0.001 0.000 0.954 72 F CB 1.679 40.668 39.000 -0.019 0.000 1.267 72 F HN 0.532 nan 8.300 nan 0.000 0.444 73 A N 5.695 128.094 122.820 -0.701 0.000 2.605 73 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 73 A C -2.149 175.088 177.584 -0.578 0.000 1.062 73 A CA -0.632 51.139 52.037 -0.443 0.000 0.682 73 A CB 1.426 20.335 19.000 -0.153 0.000 1.278 73 A HN 0.705 nan 8.150 nan 0.000 0.410 74 I N 2.043 122.463 120.570 -0.249 0.000 2.512 74 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 74 I C -0.815 175.379 176.117 0.129 0.000 1.069 74 I CA -0.814 60.441 61.300 -0.076 0.000 1.056 74 I CB 2.149 40.207 38.000 0.098 0.000 1.229 74 I HN 0.682 nan 8.210 nan 0.000 0.429 75 Q N 4.730 124.557 119.800 0.044 0.000 2.368 75 Q HA 0.515 4.854 4.340 -0.000 0.000 0.237 75 Q C -1.189 174.847 176.000 0.061 0.000 0.987 75 Q CA -0.011 55.845 55.803 0.088 0.000 0.896 75 Q CB 1.318 30.059 28.738 0.005 0.000 1.241 75 Q HN 0.433 nan 8.270 nan 0.000 0.485 82 E N 1.008 121.157 120.200 -0.086 0.000 2.380 82 E HA 0.754 5.104 4.350 -0.000 0.000 0.281 82 E C -0.622 175.988 176.600 0.016 0.000 0.999 82 E CA 0.090 56.498 56.400 0.014 0.000 0.800 82 E CB 2.524 32.233 29.700 0.015 0.000 1.228 82 E HN 1.041 nan 8.360 nan 0.000 0.436 83 G N 0.708 109.575 108.800 0.110 0.000 2.435 83 G HA2 0.394 4.354 3.960 -0.000 0.000 0.228 83 G HA3 0.394 4.354 3.960 -0.000 0.000 0.228 83 G C -2.044 172.941 174.900 0.142 0.000 1.198 83 G CA -0.068 45.042 45.100 0.017 0.000 0.948 83 G HN 0.544 nan 8.290 nan 0.000 0.487 84 Y N -1.353 118.931 120.300 -0.027 0.000 2.638 84 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 84 Y C -0.521 175.280 175.900 -0.166 0.000 1.155 84 Y CA -1.820 56.262 58.100 -0.029 0.000 1.046 84 Y CB 0.726 39.175 38.460 -0.019 0.000 1.303 84 Y HN 0.515 nan 8.280 nan 0.000 0.460 85 I N 2.028 122.593 120.570 -0.009 0.000 2.764 85 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 85 I C 0.002 176.003 176.117 -0.194 0.000 1.045 85 I CA -0.177 61.000 61.300 -0.205 0.000 1.340 85 I CB 1.161 39.103 38.000 -0.097 0.000 1.436 85 I HN 0.799 nan 8.210 nan 0.000 0.567 86 S N 3.374 118.779 115.700 -0.492 0.000 2.547 86 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 86 S C -0.850 173.451 174.600 -0.497 0.000 1.150 86 S CA -0.802 57.172 58.200 -0.377 0.000 0.850 86 S CB 2.612 65.618 63.200 -0.323 0.000 1.118 86 S HN 0.607 nan 8.310 nan 0.000 0.461 87 Q N 0.719 120.411 119.800 -0.180 0.000 2.297 87 Q HA 0.699 5.039 4.340 -0.000 0.000 0.268 87 Q C -1.730 174.391 176.000 0.200 0.000 1.045 87 Q CA -0.426 55.366 55.803 -0.019 0.000 0.861 87 Q CB 1.539 30.243 28.738 -0.056 0.000 1.344 87 Q HN 0.735 nan 8.270 nan 0.000 0.452 88 D N -0.362 120.201 120.400 0.271 0.000 2.940 88 D HA 0.107 4.747 4.640 -0.000 0.000 0.304 88 D C -1.567 174.829 176.300 0.161 0.000 1.255 88 D CA -0.301 53.874 54.000 0.291 0.000 0.734 88 D CB 1.524 42.617 40.800 0.488 0.000 1.261 88 D HN 0.496 nan 8.370 nan 0.000 0.436 89 T N 1.288 115.908 114.554 0.111 0.000 2.771 89 T HA 0.490 4.839 4.350 -0.000 0.000 0.291 89 T C -0.060 174.626 174.700 -0.024 0.000 0.954 89 T CA -0.329 61.793 62.100 0.037 0.000 1.045 89 T CB 0.457 69.346 68.868 0.035 0.000 0.917 89 T HN 0.232 nan 8.240 nan 0.000 0.484 90 L N 3.674 124.857 121.223 -0.066 0.000 2.289 90 L HA 0.636 4.975 4.340 -0.000 0.000 0.285 90 L C -0.282 176.525 176.870 -0.106 0.000 1.049 90 L CA 0.258 55.024 54.840 -0.123 0.000 0.804 90 L CB 1.319 43.285 42.059 -0.157 0.000 1.195 90 L HN 0.509 nan 8.230 nan 0.000 0.428 91 S N 6.293 121.932 115.700 -0.102 0.000 2.532 91 S HA 0.708 5.177 4.470 -0.000 0.000 0.299 91 S C -0.923 173.611 174.600 -0.109 0.000 1.105 91 S CA -0.496 57.647 58.200 -0.095 0.000 1.018 91 S CB 1.325 64.491 63.200 -0.057 0.000 1.021 91 S HN 0.684 nan 8.310 nan 0.000 0.483 92 I N 2.189 122.676 120.570 -0.138 0.000 2.571 92 I HA 0.607 4.776 4.170 -0.000 0.000 0.286 92 I C 0.135 176.185 176.117 -0.111 0.000 1.134 92 I CA 0.250 61.464 61.300 -0.143 0.000 1.052 92 I CB 0.423 38.264 38.000 -0.265 0.000 1.237 92 I HN 0.879 nan 8.210 nan 0.000 0.435 93 G N 6.590 115.369 108.800 -0.035 0.000 2.601 93 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 93 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 93 G C 0.311 175.207 174.900 -0.006 0.000 1.289 93 G CA 0.478 45.586 45.100 0.014 0.000 0.920 93 G HN 1.091 nan 8.290 nan 0.000 0.571 94 D N -0.289 120.129 120.400 0.031 0.000 2.371 94 D HA 0.160 4.800 4.640 -0.000 0.000 0.234 94 D C 0.934 177.193 176.300 -0.068 0.000 1.049 94 D CA 0.165 54.175 54.000 0.016 0.000 0.907 94 D CB 0.018 40.870 40.800 0.087 0.000 0.891 94 D HN 0.355 nan 8.370 nan 0.000 0.531 95 L N 0.971 122.110 121.223 -0.140 0.000 2.290 95 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 95 L C -0.318 176.447 176.870 -0.174 0.000 1.078 95 L CA 0.195 54.885 54.840 -0.250 0.000 0.815 95 L CB 1.562 43.420 42.059 -0.336 0.000 1.162 95 L HN -0.163 nan 8.230 nan 0.000 0.435 96 T N 5.990 120.455 114.554 -0.148 0.000 2.864 96 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 96 T C -0.341 174.302 174.700 -0.096 0.000 1.011 96 T CA -0.150 61.889 62.100 -0.102 0.000 0.975 96 T CB 0.495 69.325 68.868 -0.063 0.000 0.962 96 T HN 0.170 nan 8.240 nan 0.000 0.448 97 I N 5.742 126.255 120.570 -0.095 0.000 2.313 97 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 97 I C -2.249 173.844 176.117 -0.040 0.000 1.091 97 I CA -2.414 58.841 61.300 -0.075 0.000 1.216 97 I CB 0.447 38.395 38.000 -0.087 0.000 1.434 97 I HN 0.292 nan 8.210 nan 0.000 0.487 98 P HA 0.047 nan 4.420 nan 0.000 0.270 98 P C -0.290 177.016 177.300 0.010 0.000 1.227 98 P CA -0.363 62.735 63.100 -0.002 0.000 0.788 98 P CB 0.306 32.005 31.700 -0.003 0.000 0.926 99 K N -1.331 119.084 120.400 0.026 0.000 3.311 99 K HA -0.260 4.060 4.320 -0.000 0.000 0.270 99 K C 0.028 176.652 176.600 0.040 0.000 0.927 99 K CA 0.480 56.785 56.287 0.030 0.000 0.706 99 K CB -1.336 31.172 32.500 0.013 0.000 1.418 99 K HN 0.412 nan 8.250 nan 0.000 0.459 100 Q N 1.522 121.363 119.800 0.067 0.000 2.256 100 Q HA 0.209 4.549 4.340 -0.000 0.000 0.254 100 Q C -0.935 175.162 176.000 0.162 0.000 0.916 100 Q CA -0.373 55.481 55.803 0.085 0.000 0.932 100 Q CB 1.147 29.914 28.738 0.048 0.000 1.207 100 Q HN 0.140 nan 8.270 nan 0.000 0.426 101 D N 3.760 124.222 120.400 0.104 0.000 2.264 101 D HA 0.448 5.088 4.640 -0.000 0.000 0.250 101 D C -0.841 175.535 176.300 0.127 0.000 1.113 101 D CA 0.176 54.207 54.000 0.052 0.000 0.871 101 D CB 0.401 41.198 40.800 -0.004 0.000 1.167 101 D HN 0.488 nan 8.370 nan 0.000 0.447 102 F N 0.175 120.037 119.950 -0.146 0.000 2.950 102 F HA 0.869 5.396 4.527 -0.000 0.000 0.327 102 F C -1.471 174.141 175.800 -0.313 0.000 1.197 102 F CA -1.450 56.417 58.000 -0.221 0.000 0.954 102 F CB 0.885 39.724 39.000 -0.268 0.000 1.442 102 F HN 0.276 nan 8.300 nan 0.000 0.509 103 A N 0.441 123.071 122.820 -0.316 0.000 2.386 103 A HA 0.668 4.988 4.320 -0.000 0.000 0.311 103 A C -1.358 176.001 177.584 -0.376 0.000 1.068 103 A CA -0.700 50.953 52.037 -0.640 0.000 0.743 103 A CB 1.250 19.446 19.000 -1.341 0.000 1.258 103 A HN 0.825 nan 8.150 nan 0.000 0.429 104 E N 1.534 121.404 120.200 -0.550 0.000 2.166 104 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 104 E C -0.288 176.066 176.600 -0.409 0.000 0.941 104 E CA -0.798 55.376 56.400 -0.377 0.000 0.784 104 E CB 1.852 31.326 29.700 -0.377 0.000 1.115 104 E HN 0.683 nan 8.360 nan 0.000 0.399 105 A N 2.583 125.273 122.820 -0.217 0.000 2.309 105 A HA 0.259 4.579 4.320 -0.000 0.000 0.290 105 A C 0.941 178.435 177.584 -0.149 0.000 1.206 105 A CA -0.250 51.662 52.037 -0.208 0.000 0.850 105 A CB 0.399 19.239 19.000 -0.266 0.000 1.118 105 A HN 0.807 nan 8.150 nan 0.000 0.523 106 T N -0.942 113.554 114.554 -0.098 0.000 3.044 106 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 106 T C 0.463 175.131 174.700 -0.053 0.000 1.081 106 T CA 0.612 62.695 62.100 -0.028 0.000 1.040 106 T CB -0.056 68.859 68.868 0.078 0.000 0.962 106 T HN 0.440 nan 8.240 nan 0.000 0.506 107 S N 0.736 116.385 115.700 -0.085 0.000 2.572 107 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 107 S C -1.268 173.243 174.600 -0.148 0.000 1.150 107 S CA -0.845 57.304 58.200 -0.085 0.000 0.944 107 S CB 2.249 65.427 63.200 -0.038 0.000 1.071 107 S HN 0.393 nan 8.310 nan 0.000 0.479 108 E N 2.450 122.575 120.200 -0.126 0.000 2.914 108 E HA 0.260 4.610 4.350 -0.000 0.000 0.246 108 E C -2.151 174.486 176.600 0.062 0.000 1.146 108 E CA -1.942 54.367 56.400 -0.151 0.000 0.803 108 E CB 1.210 30.742 29.700 -0.280 0.000 1.409 108 E HN 0.213 nan 8.360 nan 0.000 0.392 109 P HA -0.316 nan 4.420 nan 0.000 0.252 109 P C 0.883 178.261 177.300 0.130 0.000 0.792 109 P CA 2.751 65.927 63.100 0.127 0.000 1.111 109 P CB 0.174 31.966 31.700 0.153 0.000 0.786 110 G N -4.519 104.372 108.800 0.152 0.000 4.073 110 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.183 110 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.183 110 G C 0.869 175.834 174.900 0.107 0.000 0.873 110 G CA 0.316 45.495 45.100 0.132 0.000 0.937 110 G HN 0.460 nan 8.290 nan 0.000 0.344 111 L N 1.459 122.713 121.223 0.051 0.000 2.085 111 L HA -0.214 4.125 4.340 -0.000 0.000 0.247 111 L C 3.007 179.895 176.870 0.029 0.000 1.096 111 L CA 3.550 58.401 54.840 0.018 0.000 0.845 111 L CB -0.573 41.470 42.059 -0.026 0.000 0.930 111 L HN 0.457 nan 8.230 nan 0.000 0.436 112 T N -3.350 111.163 114.554 -0.068 0.000 3.055 112 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 112 T C 1.486 176.197 174.700 0.018 0.000 1.111 112 T CA 0.592 62.678 62.100 -0.024 0.000 1.118 112 T CB -0.400 68.396 68.868 -0.120 0.000 0.909 112 T HN 0.290 nan 8.240 nan 0.000 0.501 113 F N 2.065 122.045 119.950 0.050 0.000 2.335 113 F HA 0.466 4.993 4.527 -0.000 0.000 0.296 113 F C 2.756 178.549 175.800 -0.012 0.000 1.091 113 F CA -0.434 57.541 58.000 -0.042 0.000 1.399 113 F CB -1.106 37.861 39.000 -0.055 0.000 1.067 113 F HN 0.249 nan 8.300 nan 0.000 0.520 114 A N -0.075 122.905 122.820 0.266 0.000 1.865 114 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 114 A C 2.083 179.820 177.584 0.256 0.000 1.191 114 A CA 1.666 53.847 52.037 0.240 0.000 0.623 114 A CB -1.462 17.653 19.000 0.192 0.000 0.826 114 A HN 0.362 nan 8.150 nan 0.000 0.444 115 F N 1.479 121.483 119.950 0.091 0.000 2.604 115 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 115 F C 1.423 177.255 175.800 0.052 0.000 1.131 115 F CA -0.069 57.974 58.000 0.072 0.000 1.457 115 F CB -0.741 38.309 39.000 0.083 0.000 1.095 115 F HN 0.197 nan 8.300 nan 0.000 0.574 116 G N 1.378 110.097 108.800 -0.135 0.000 2.568 116 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.231 116 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.231 116 G C 0.502 175.120 174.900 -0.470 0.000 1.261 116 G CA -0.337 44.480 45.100 -0.471 0.000 0.855 116 G HN 0.409 nan 8.290 nan 0.000 0.576 117 K N 0.707 120.879 120.400 -0.379 0.000 2.498 117 K HA 0.235 4.555 4.320 -0.000 0.000 0.207 117 K C -0.520 175.828 176.600 -0.421 0.000 1.033 117 K CA -0.252 55.816 56.287 -0.365 0.000 1.138 117 K CB 0.064 32.263 32.500 -0.503 0.000 0.860 117 K HN 0.490 nan 8.250 nan 0.000 0.490 118 F N -2.594 117.113 119.950 -0.406 0.000 2.576 118 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 118 F C 0.382 175.902 175.800 -0.466 0.000 1.078 118 F CA -1.138 56.563 58.000 -0.498 0.000 0.921 118 F CB 1.013 39.804 39.000 -0.347 0.000 1.232 118 F HN -0.226 nan 8.300 nan 0.000 0.459 119 D N 1.230 121.527 120.400 -0.171 0.000 2.162 119 D HA 0.239 4.879 4.640 -0.000 0.000 0.205 119 D C 0.838 177.007 176.300 -0.218 0.000 0.964 119 D CA 1.339 55.215 54.000 -0.207 0.000 0.847 119 D CB 0.231 41.118 40.800 0.144 0.000 0.988 119 D HN 0.781 nan 8.370 nan 0.000 0.480 120 G N -0.277 108.368 108.800 -0.259 0.000 2.749 120 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 120 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 120 G C -1.525 172.816 174.900 -0.932 0.000 1.352 120 G CA -0.501 43.973 45.100 -1.043 0.000 0.789 120 G HN -0.082 nan 8.290 nan 0.000 0.509 121 I N 0.993 120.623 120.570 -1.566 0.000 2.389 121 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 121 I C -0.539 175.255 176.117 -0.539 0.000 0.999 121 I CA -0.680 60.150 61.300 -0.784 0.000 1.129 121 I CB 1.192 39.000 38.000 -0.321 0.000 1.288 121 I HN 0.332 nan 8.210 nan 0.000 0.444 122 L N 6.092 127.139 121.223 -0.292 0.000 2.287 122 L HA 0.550 4.890 4.340 -0.000 0.000 0.280 122 L C 0.734 177.566 176.870 -0.063 0.000 1.055 122 L CA -0.324 54.414 54.840 -0.170 0.000 0.863 122 L CB 0.663 42.637 42.059 -0.142 0.000 1.245 122 L HN 0.759 nan 8.230 nan 0.000 0.432 123 G N 4.325 113.128 108.800 0.005 0.000 2.406 123 G HA2 0.328 4.288 3.960 -0.000 0.000 0.251 123 G HA3 0.328 4.288 3.960 -0.000 0.000 0.251 123 G C 0.173 175.117 174.900 0.072 0.000 1.271 123 G CA -0.367 44.775 45.100 0.069 0.000 0.859 123 G HN 0.731 nan 8.290 nan 0.000 0.540 124 L N 2.435 123.698 121.223 0.068 0.000 3.122 124 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 124 L C 1.600 178.659 176.870 0.315 0.000 1.222 124 L CA -0.315 54.560 54.840 0.060 0.000 1.028 124 L CB 0.388 42.276 42.059 -0.284 0.000 1.386 124 L HN 0.661 nan 8.230 nan 0.000 0.578 125 G N -1.183 107.804 108.800 0.313 0.000 2.621 125 G HA2 0.173 4.133 3.960 -0.000 0.000 0.271 125 G HA3 0.173 4.133 3.960 -0.000 0.000 0.271 125 G C -0.835 174.245 174.900 0.300 0.000 1.236 125 G CA -0.286 45.031 45.100 0.362 0.000 0.958 125 G HN -0.094 nan 8.290 nan 0.000 0.512 126 Y N 0.128 120.429 120.300 0.003 0.000 2.550 126 Y HA 0.026 4.575 4.550 -0.000 0.000 0.343 126 Y C 2.072 177.947 175.900 -0.040 0.000 1.245 126 Y CA 0.559 58.685 58.100 0.044 0.000 1.462 126 Y CB 0.802 39.165 38.460 -0.162 0.000 1.340 126 Y HN 0.676 nan 8.280 nan 0.000 0.604 127 D N -1.478 118.883 120.400 -0.065 0.000 2.218 127 D HA -0.214 4.426 4.640 -0.000 0.000 0.204 127 D C 1.795 178.025 176.300 -0.118 0.000 0.976 127 D CA 1.578 55.413 54.000 -0.276 0.000 0.853 127 D CB -1.262 39.138 40.800 -0.666 0.000 0.939 127 D HN 0.681 nan 8.370 nan 0.000 0.481 128 T N -0.164 114.351 114.554 -0.064 0.000 2.802 128 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 128 T C 1.796 176.430 174.700 -0.110 0.000 1.062 128 T CA 1.549 63.593 62.100 -0.092 0.000 1.133 128 T CB -0.942 67.845 68.868 -0.134 0.000 0.852 128 T HN 0.621 nan 8.240 nan 0.000 0.485 129 I N -1.207 119.300 120.570 -0.105 0.000 3.877 129 I HA 0.475 4.645 4.170 -0.000 0.000 0.332 129 I C 0.442 176.543 176.117 -0.028 0.000 1.525 129 I CA -0.833 60.408 61.300 -0.097 0.000 1.146 129 I CB 0.293 38.193 38.000 -0.166 0.000 1.137 129 I HN 0.008 nan 8.210 nan 0.000 0.424 130 S N 1.963 117.651 115.700 -0.021 0.000 2.488 130 S HA 0.313 4.782 4.470 -0.000 0.000 0.278 130 S C 0.325 174.949 174.600 0.040 0.000 1.259 130 S CA -0.326 57.891 58.200 0.027 0.000 1.061 130 S CB 0.548 63.745 63.200 -0.005 0.000 0.910 130 S HN 0.238 nan 8.310 nan 0.000 0.491 131 V N 6.059 126.025 119.914 0.086 0.000 2.673 131 V HA 0.072 4.191 4.120 -0.000 0.000 0.303 131 V C 0.693 176.848 176.094 0.102 0.000 1.046 131 V CA 0.366 62.683 62.300 0.029 0.000 1.126 131 V CB 0.277 32.035 31.823 -0.108 0.000 0.934 131 V HN 1.061 nan 8.190 nan 0.000 0.487 132 D N 2.080 122.503 120.400 0.040 0.000 3.059 132 D HA -0.225 4.415 4.640 -0.000 0.000 0.220 132 D C 0.730 177.059 176.300 0.049 0.000 1.169 132 D CA 1.281 55.320 54.000 0.065 0.000 0.902 132 D CB -1.141 39.748 40.800 0.148 0.000 1.116 132 D HN 0.950 nan 8.370 nan 0.000 0.417 133 K N -1.600 118.816 120.400 0.027 0.000 3.071 133 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 133 K C -0.360 176.242 176.600 0.003 0.000 0.977 133 K CA 0.653 56.939 56.287 -0.002 0.000 0.721 133 K CB -1.123 31.367 32.500 -0.016 0.000 1.293 133 K HN 0.235 nan 8.250 nan 0.000 0.475 134 V N 1.434 121.369 119.914 0.036 0.000 2.470 134 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 134 V C 1.024 177.118 176.094 0.001 0.000 1.040 134 V CA -0.630 61.690 62.300 0.033 0.000 1.008 134 V CB 1.360 33.227 31.823 0.072 0.000 0.990 134 V HN 0.101 nan 8.190 nan 0.000 0.477 135 V N 9.002 128.909 119.914 -0.012 0.000 2.509 135 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 135 V C -1.868 174.245 176.094 0.031 0.000 1.014 135 V CA -0.684 61.599 62.300 -0.029 0.000 1.127 135 V CB 0.253 32.087 31.823 0.019 0.000 0.925 135 V HN 0.797 nan 8.190 nan 0.000 0.480 136 P HA 0.211 nan 4.420 nan 0.000 0.275 136 P C -2.037 175.397 177.300 0.224 0.000 1.228 136 P CA -1.550 61.644 63.100 0.157 0.000 0.786 136 P CB 0.276 32.114 31.700 0.230 0.000 0.927 137 P HA -0.235 nan 4.420 nan 0.000 0.217 137 P C 1.261 178.646 177.300 0.143 0.000 1.158 137 P CA 1.431 64.583 63.100 0.087 0.000 0.887 137 P CB -0.376 31.325 31.700 0.002 0.000 0.792 138 F N -1.971 118.019 119.950 0.066 0.000 2.269 138 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 138 F C 2.006 177.836 175.800 0.051 0.000 1.082 138 F CA 1.271 59.307 58.000 0.061 0.000 1.360 138 F CB -0.712 38.348 39.000 0.099 0.000 1.041 138 F HN -0.096 nan 8.300 nan 0.000 0.512 139 Y N 0.201 120.555 120.300 0.091 0.000 2.220 139 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 139 Y C 2.308 178.168 175.900 -0.067 0.000 1.129 139 Y CA 2.007 60.107 58.100 0.000 0.000 1.161 139 Y CB -1.059 37.438 38.460 0.063 0.000 0.997 139 Y HN 0.094 nan 8.280 nan 0.000 0.522 140 N N -0.427 118.335 118.700 0.102 0.000 2.223 140 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 140 N C 1.957 177.430 175.510 -0.062 0.000 1.016 140 N CA 0.662 53.725 53.050 0.022 0.000 0.863 140 N CB -0.210 38.290 38.487 0.022 0.000 0.983 140 N HN 0.323 nan 8.380 nan 0.000 0.429 141 A N 1.266 124.008 122.820 -0.132 0.000 1.902 141 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 141 A C 2.071 179.521 177.584 -0.225 0.000 1.181 141 A CA 1.042 52.962 52.037 -0.195 0.000 0.623 141 A CB -0.515 18.332 19.000 -0.255 0.000 0.818 141 A HN 0.192 nan 8.150 nan 0.000 0.443 142 I N -0.286 120.089 120.570 -0.325 0.000 2.439 142 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 142 I C 2.722 178.766 176.117 -0.123 0.000 1.139 142 I CA 1.539 62.684 61.300 -0.260 0.000 1.438 142 I CB -0.289 37.502 38.000 -0.349 0.000 1.085 142 I HN 0.590 nan 8.210 nan 0.000 0.427 143 Q N 1.664 121.415 119.800 -0.082 0.000 2.079 143 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 143 Q C 1.722 177.705 176.000 -0.029 0.000 0.974 143 Q CA 1.622 57.409 55.803 -0.027 0.000 0.840 143 Q CB -0.381 28.364 28.738 0.011 0.000 0.898 143 Q HN 0.480 nan 8.270 nan 0.000 0.430 144 Q N 0.719 120.495 119.800 -0.040 0.000 2.291 144 Q HA 0.019 4.359 4.340 -0.000 0.000 0.211 144 Q C -0.580 175.400 176.000 -0.035 0.000 0.925 144 Q CA 0.320 56.103 55.803 -0.033 0.000 0.949 144 Q CB 0.188 28.905 28.738 -0.036 0.000 1.015 144 Q HN 0.419 nan 8.270 nan 0.000 0.477 145 D N -0.021 120.356 120.400 -0.038 0.000 2.792 145 D HA -0.226 4.413 4.640 -0.000 0.000 0.231 145 D C 0.364 176.651 176.300 -0.021 0.000 1.160 145 D CA 0.696 54.679 54.000 -0.028 0.000 0.697 145 D CB -0.991 39.802 40.800 -0.012 0.000 1.070 145 D HN 0.438 nan 8.370 nan 0.000 0.426 146 L N -1.115 120.082 121.223 -0.043 0.000 2.554 146 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 146 L C 1.134 178.021 176.870 0.029 0.000 1.137 146 L CA 0.675 55.494 54.840 -0.035 0.000 0.863 146 L CB 0.022 42.026 42.059 -0.093 0.000 0.985 146 L HN 0.054 nan 8.230 nan 0.000 0.451 147 L N -1.645 119.600 121.223 0.036 0.000 2.354 147 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 147 L C 0.082 177.004 176.870 0.087 0.000 1.008 147 L CA -0.745 54.170 54.840 0.124 0.000 0.819 147 L CB 1.665 43.786 42.059 0.105 0.000 1.339 147 L HN -0.168 nan 8.230 nan 0.000 0.420 148 D N -0.219 120.244 120.400 0.105 0.000 2.354 148 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 148 D C -0.111 176.228 176.300 0.065 0.000 1.015 148 D CA 0.689 54.729 54.000 0.066 0.000 0.867 148 D CB 0.751 41.584 40.800 0.054 0.000 0.933 148 D HN 0.528 nan 8.370 nan 0.000 0.520 149 E N 0.411 120.669 120.200 0.096 0.000 2.292 149 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 149 E C -0.572 176.118 176.600 0.150 0.000 0.881 149 E CA -0.564 55.899 56.400 0.104 0.000 0.754 149 E CB 2.241 32.009 29.700 0.115 0.000 1.201 149 E HN -0.187 nan 8.360 nan 0.000 0.425 150 K N 3.401 123.877 120.400 0.128 0.000 2.751 150 K HA 0.164 4.484 4.320 -0.000 0.000 0.252 150 K C -0.213 176.604 176.600 0.361 0.000 1.277 150 K CA -0.034 56.361 56.287 0.180 0.000 1.226 150 K CB -0.294 32.257 32.500 0.085 0.000 1.658 150 K HN 0.415 nan 8.250 nan 0.000 0.303 151 R N 0.203 120.999 120.500 0.495 0.000 2.664 151 R HA 0.367 4.707 4.340 -0.000 0.000 0.260 151 R C -1.332 175.094 176.300 0.208 0.000 1.062 151 R CA -0.960 55.275 56.100 0.225 0.000 0.902 151 R CB 0.655 30.990 30.300 0.058 0.000 1.258 151 R HN 0.083 nan 8.270 nan 0.000 0.465 152 F N -0.085 119.774 119.950 -0.151 0.000 2.631 152 F HA 0.999 5.526 4.527 -0.000 0.000 0.328 152 F C -1.036 174.634 175.800 -0.216 0.000 1.067 152 F CA -1.001 56.819 58.000 -0.300 0.000 0.969 152 F CB 1.965 40.532 39.000 -0.722 0.000 1.332 152 F HN 0.878 nan 8.300 nan 0.000 0.490 153 A N 0.935 123.724 122.820 -0.051 0.000 2.587 153 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 153 A C -2.265 175.249 177.584 -0.117 0.000 1.087 153 A CA -0.638 51.338 52.037 -0.101 0.000 0.692 153 A CB 1.323 20.215 19.000 -0.181 0.000 1.291 153 A HN 0.686 nan 8.150 nan 0.000 0.407 154 F N 0.173 119.865 119.950 -0.431 0.000 2.556 154 F HA 0.573 5.100 4.527 -0.000 0.000 0.314 154 F C -0.840 174.775 175.800 -0.309 0.000 1.106 154 F CA -0.295 57.538 58.000 -0.278 0.000 0.911 154 F CB 2.253 41.127 39.000 -0.211 0.000 1.190 154 F HN 0.590 nan 8.300 nan 0.000 0.448 155 Y N 4.891 125.285 120.300 0.157 0.000 2.326 155 Y HA 0.699 5.249 4.550 -0.000 0.000 0.331 155 Y C -1.810 174.179 175.900 0.148 0.000 0.962 155 Y CA -1.191 57.102 58.100 0.322 0.000 1.167 155 Y CB 0.892 39.589 38.460 0.395 0.000 1.148 155 Y HN 0.458 nan 8.280 nan 0.000 0.463 156 L N 6.388 127.165 121.223 -0.743 0.000 2.309 156 L HA 0.642 4.982 4.340 -0.000 0.000 0.282 156 L C 0.851 177.280 176.870 -0.736 0.000 1.036 156 L CA -1.048 53.398 54.840 -0.655 0.000 0.806 156 L CB 1.568 43.254 42.059 -0.622 0.000 1.220 156 L HN 0.904 nan 8.230 nan 0.000 0.429 157 G N 0.646 109.312 108.800 -0.223 0.000 2.572 157 G HA2 0.196 4.156 3.960 -0.000 0.000 0.261 157 G HA3 0.196 4.156 3.960 -0.000 0.000 0.261 157 G C -1.018 173.926 174.900 0.073 0.000 1.197 157 G CA -0.144 44.935 45.100 -0.036 0.000 0.870 157 G HN 0.608 nan 8.290 nan 0.000 0.548 158 D N -0.251 120.180 120.400 0.051 0.000 2.505 158 D HA 0.223 4.863 4.640 -0.000 0.000 0.250 158 D C 1.678 177.993 176.300 0.025 0.000 1.164 158 D CA -0.287 53.739 54.000 0.044 0.000 0.870 158 D CB 1.330 42.145 40.800 0.024 0.000 1.160 158 D HN 0.326 nan 8.370 nan 0.000 0.549 159 T N -0.236 114.322 114.554 0.005 0.000 2.977 159 T HA -0.155 4.194 4.350 -0.000 0.000 0.271 159 T C 1.393 176.087 174.700 -0.010 0.000 1.105 159 T CA 1.227 63.319 62.100 -0.012 0.000 1.116 159 T CB -0.155 68.691 68.868 -0.037 0.000 0.878 159 T HN 0.240 nan 8.240 nan 0.000 0.509 160 S N 0.017 115.709 115.700 -0.013 0.000 2.660 160 S HA 0.316 4.786 4.470 -0.000 0.000 0.227 160 S C 1.211 175.791 174.600 -0.034 0.000 0.948 160 S CA -0.611 57.571 58.200 -0.030 0.000 0.948 160 S CB -0.161 63.011 63.200 -0.046 0.000 0.779 160 S HN 0.577 nan 8.310 nan 0.000 0.487 161 K N 0.247 120.639 120.400 -0.013 0.000 2.440 161 K HA 0.199 4.519 4.320 -0.000 0.000 0.207 161 K C -0.505 176.097 176.600 0.003 0.000 1.112 161 K CA 0.319 56.602 56.287 -0.007 0.000 1.036 161 K CB 0.367 32.874 32.500 0.011 0.000 0.935 161 K HN 0.193 nan 8.250 nan 0.000 0.564 162 D N 1.266 121.670 120.400 0.006 0.000 3.059 162 D HA -0.144 4.496 4.640 -0.000 0.000 0.213 162 D C -0.516 175.797 176.300 0.022 0.000 1.144 162 D CA 1.662 55.668 54.000 0.010 0.000 0.975 162 D CB -1.040 39.761 40.800 0.003 0.000 1.125 162 D HN 0.412 nan 8.370 nan 0.000 0.412 163 T N -1.716 112.860 114.554 0.037 0.000 2.891 163 T HA 0.001 4.351 4.350 -0.000 0.000 0.296 163 T C 1.237 175.974 174.700 0.061 0.000 1.025 163 T CA 0.603 62.739 62.100 0.060 0.000 1.149 163 T CB 1.477 70.411 68.868 0.110 0.000 1.007 163 T HN 0.308 nan 8.240 nan 0.000 0.528 164 E N 3.536 123.766 120.200 0.051 0.000 2.239 164 E HA -0.355 3.995 4.350 -0.000 0.000 0.240 164 E C 0.875 177.508 176.600 0.055 0.000 1.079 164 E CA 2.523 58.949 56.400 0.043 0.000 0.991 164 E CB -0.074 29.647 29.700 0.034 0.000 0.863 164 E HN 0.995 nan 8.360 nan 0.000 0.491 165 N N -3.842 114.912 118.700 0.090 0.000 3.167 165 N HA 0.378 5.118 4.740 -0.000 0.000 0.323 165 N C 0.781 176.353 175.510 0.105 0.000 1.478 165 N CA -0.397 52.704 53.050 0.085 0.000 0.753 165 N CB 0.937 39.471 38.487 0.079 0.000 1.721 165 N HN 0.025 nan 8.380 nan 0.000 0.618 166 G N -1.978 106.864 108.800 0.069 0.000 2.813 166 G HA2 0.448 4.407 3.960 -0.000 0.000 0.209 166 G HA3 0.448 4.407 3.960 -0.000 0.000 0.209 166 G C 0.575 175.578 174.900 0.171 0.000 1.150 166 G CA 0.389 45.531 45.100 0.070 0.000 0.785 166 G HN 0.979 nan 8.290 nan 0.000 0.535 167 G N -1.189 107.718 108.800 0.178 0.000 2.359 167 G HA2 0.319 4.279 3.960 -0.000 0.000 0.303 167 G HA3 0.319 4.279 3.960 -0.000 0.000 0.303 167 G C -1.579 173.460 174.900 0.232 0.000 1.293 167 G CA -0.243 44.980 45.100 0.205 0.000 0.964 167 G HN 0.439 nan 8.290 nan 0.000 0.531 168 E N -1.045 119.304 120.200 0.248 0.000 2.372 168 E HA 0.670 5.020 4.350 -0.000 0.000 0.279 168 E C -0.707 175.856 176.600 -0.061 0.000 0.946 168 E CA -0.507 55.967 56.400 0.123 0.000 0.769 168 E CB 1.991 31.799 29.700 0.181 0.000 1.230 168 E HN 1.584 nan 8.360 nan 0.000 0.442 169 A N 2.050 124.724 122.820 -0.244 0.000 2.355 169 A HA 0.677 4.997 4.320 -0.000 0.000 0.317 169 A C -0.941 176.440 177.584 -0.339 0.000 1.094 169 A CA -0.561 51.095 52.037 -0.634 0.000 0.764 169 A CB 1.878 20.267 19.000 -1.020 0.000 1.230 169 A HN 0.447 nan 8.150 nan 0.000 0.448 170 T N 2.006 116.347 114.554 -0.356 0.000 2.786 170 T HA 0.562 4.911 4.350 -0.000 0.000 0.283 170 T C -1.097 173.474 174.700 -0.215 0.000 0.992 170 T CA 0.127 62.156 62.100 -0.117 0.000 0.954 170 T CB 0.154 69.048 68.868 0.043 0.000 0.934 170 T HN 0.332 nan 8.240 nan 0.000 0.440 171 F N 2.132 122.192 119.950 0.182 0.000 2.347 171 F HA 0.582 5.109 4.527 -0.000 0.000 0.366 171 F C 1.226 177.269 175.800 0.405 0.000 1.107 171 F CA -0.311 57.878 58.000 0.315 0.000 1.058 171 F CB 1.403 40.569 39.000 0.276 0.000 1.236 171 F HN 0.881 nan 8.300 nan 0.000 0.456 172 G N 1.430 110.550 108.800 0.534 0.000 2.184 172 G HA2 0.156 4.116 3.960 -0.000 0.000 0.206 172 G HA3 0.156 4.116 3.960 -0.000 0.000 0.206 172 G C 0.175 175.205 174.900 0.216 0.000 0.995 172 G CA -0.263 45.073 45.100 0.393 0.000 0.651 172 G HN 1.287 nan 8.290 nan 0.000 0.511 173 G N -0.617 108.297 108.800 0.189 0.000 2.562 173 G HA2 0.772 4.732 3.960 -0.000 0.000 0.190 173 G HA3 0.772 4.732 3.960 -0.000 0.000 0.190 173 G C -1.093 173.893 174.900 0.145 0.000 1.196 173 G CA 0.239 45.419 45.100 0.134 0.000 0.986 173 G HN 1.587 nan 8.290 nan 0.000 0.512 174 I N -2.451 118.218 120.570 0.165 0.000 2.918 174 I HA 0.673 4.843 4.170 -0.000 0.000 0.301 174 I C -2.274 173.981 176.117 0.229 0.000 1.312 174 I CA -1.003 60.453 61.300 0.260 0.000 1.007 174 I CB 2.771 40.988 38.000 0.363 0.000 1.281 174 I HN 0.375 nan 8.210 nan 0.000 0.440 175 D N 3.800 124.356 120.400 0.260 0.000 2.392 175 D HA 0.221 4.861 4.640 -0.000 0.000 0.228 175 D C 0.698 176.946 176.300 -0.088 0.000 1.074 175 D CA -0.112 53.927 54.000 0.064 0.000 0.838 175 D CB 1.436 42.257 40.800 0.035 0.000 1.067 175 D HN 0.580 nan 8.370 nan 0.000 0.511 176 E N 1.714 121.815 120.200 -0.166 0.000 2.209 176 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 176 E C 1.591 177.797 176.600 -0.658 0.000 0.993 176 E CA 0.869 56.957 56.400 -0.519 0.000 0.819 176 E CB 0.072 29.548 29.700 -0.373 0.000 0.745 176 E HN 0.584 nan 8.360 nan 0.000 0.477 177 S N 0.685 116.141 115.700 -0.407 0.000 2.481 177 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 177 S C 1.504 175.854 174.600 -0.417 0.000 0.996 177 S CA 0.492 58.472 58.200 -0.366 0.000 0.942 177 S CB 0.055 63.099 63.200 -0.259 0.000 0.768 177 S HN 0.033 nan 8.310 nan 0.000 0.520 178 K N 1.294 121.400 120.400 -0.491 0.000 2.444 178 K HA 0.294 4.614 4.320 -0.000 0.000 0.193 178 K C -0.049 176.342 176.600 -0.348 0.000 1.024 178 K CA -0.033 55.918 56.287 -0.560 0.000 1.077 178 K CB -0.518 31.623 32.500 -0.599 0.000 0.833 178 K HN 0.728 nan 8.250 nan 0.000 0.517 179 F N -0.404 119.261 119.950 -0.475 0.000 2.619 179 F HA 0.508 5.035 4.527 -0.000 0.000 0.308 179 F C -0.815 174.877 175.800 -0.181 0.000 1.097 179 F CA -1.638 56.187 58.000 -0.292 0.000 0.953 179 F CB 1.307 40.125 39.000 -0.304 0.000 1.287 179 F HN -0.194 nan 8.300 nan 0.000 0.446 180 K N 2.414 122.865 120.400 0.085 0.000 2.295 180 K HA 0.913 5.233 4.320 -0.000 0.000 0.239 180 K C 0.238 176.925 176.600 0.145 0.000 0.991 180 K CA -0.355 55.934 56.287 0.004 0.000 0.845 180 K CB 1.692 34.176 32.500 -0.026 0.000 1.197 180 K HN 1.816 nan 8.250 nan 0.000 0.441 181 G N 1.060 109.907 108.800 0.079 0.000 2.642 181 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 181 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 181 G C -1.261 173.750 174.900 0.184 0.000 1.338 181 G CA 0.207 45.369 45.100 0.105 0.000 0.883 181 G HN 1.043 nan 8.290 nan 0.000 0.570 182 D N -0.759 119.726 120.400 0.142 0.000 2.414 182 D HA 0.663 5.303 4.640 -0.000 0.000 0.241 182 D C 0.240 176.556 176.300 0.028 0.000 1.008 182 D CA -0.969 53.115 54.000 0.140 0.000 1.001 182 D CB 1.089 41.946 40.800 0.095 0.000 1.277 182 D HN 0.685 nan 8.370 nan 0.000 0.538 183 I N 0.028 120.561 120.570 -0.061 0.000 2.396 183 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 183 I C 0.107 175.992 176.117 -0.387 0.000 0.999 183 I CA -0.323 60.776 61.300 -0.334 0.000 1.310 183 I CB 1.420 39.067 38.000 -0.589 0.000 1.404 183 I HN 0.131 nan 8.210 nan 0.000 0.496 184 T N 4.661 118.963 114.554 -0.419 0.000 2.758 184 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 184 T C -0.826 173.592 174.700 -0.470 0.000 0.981 184 T CA -0.374 61.493 62.100 -0.389 0.000 0.965 184 T CB 0.276 68.962 68.868 -0.302 0.000 0.927 184 T HN 0.291 nan 8.240 nan 0.000 0.448 185 W N 3.501 124.751 121.300 -0.083 0.000 2.316 185 W HA 0.558 5.217 4.660 -0.000 0.000 0.311 185 W C -0.323 176.225 176.519 0.049 0.000 1.217 185 W CA -0.887 56.441 57.345 -0.028 0.000 1.199 185 W CB 0.559 30.017 29.460 -0.004 0.000 1.202 185 W HN 0.353 nan 8.180 nan 0.000 0.528 186 L N 6.576 127.935 121.223 0.227 0.000 2.342 186 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 186 L C -2.217 174.777 176.870 0.207 0.000 0.997 186 L CA -2.333 52.629 54.840 0.203 0.000 0.838 186 L CB 1.241 43.344 42.059 0.074 0.000 1.224 186 L HN 0.077 nan 8.230 nan 0.000 0.416 187 P HA 0.072 nan 4.420 nan 0.000 0.276 187 P C -0.093 177.285 177.300 0.129 0.000 1.235 187 P CA -0.271 62.932 63.100 0.172 0.000 0.772 187 P CB 0.981 32.767 31.700 0.142 0.000 0.871 188 V N 5.225 125.217 119.914 0.131 0.000 2.506 188 V HA -0.087 4.033 4.120 -0.000 0.000 0.296 188 V C 2.190 178.271 176.094 -0.022 0.000 1.004 188 V CA 0.593 62.924 62.300 0.052 0.000 1.150 188 V CB -0.558 31.273 31.823 0.012 0.000 0.911 188 V HN 0.644 nan 8.190 nan 0.000 0.476 189 R N 4.460 124.944 120.500 -0.026 0.000 2.148 189 R HA 0.068 4.408 4.340 -0.000 0.000 0.223 189 R C 0.976 177.224 176.300 -0.087 0.000 1.088 189 R CA 0.944 57.027 56.100 -0.029 0.000 0.985 189 R CB 0.234 30.538 30.300 0.006 0.000 0.880 189 R HN 0.665 nan 8.270 nan 0.000 0.451 190 R N 0.422 120.823 120.500 -0.165 0.000 2.560 190 R HA 0.143 4.483 4.340 -0.000 0.000 0.267 190 R C -1.550 174.485 176.300 -0.443 0.000 1.150 190 R CA -0.566 55.394 56.100 -0.234 0.000 0.997 190 R CB 1.408 31.615 30.300 -0.155 0.000 1.250 190 R HN 0.005 nan 8.270 nan 0.000 0.433 191 K N 2.798 122.822 120.400 -0.628 0.000 2.262 191 K HA 0.399 4.719 4.320 -0.000 0.000 0.288 191 K C 0.103 176.181 176.600 -0.870 0.000 1.090 191 K CA 0.260 55.804 56.287 -1.238 0.000 0.918 191 K CB 1.409 33.151 32.500 -1.263 0.000 1.139 191 K HN 0.691 nan 8.250 nan 0.000 0.462 192 A N 2.963 125.322 122.820 -0.769 0.000 1.547 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.206 192 A C -0.853 176.398 177.584 -0.555 0.000 1.773 192 A CA -0.227 51.454 52.037 -0.592 0.000 1.530 192 A CB 0.071 18.597 19.000 -0.790 0.000 1.435 192 A HN 0.446 nan 8.150 nan 0.000 0.420 193 Y N -1.465 118.744 120.300 -0.151 0.000 2.534 193 Y HA 0.559 5.109 4.550 -0.000 0.000 0.329 193 Y C -0.489 175.355 175.900 -0.093 0.000 1.154 193 Y CA -1.423 56.645 58.100 -0.053 0.000 1.192 193 Y CB 0.457 38.870 38.460 -0.078 0.000 1.275 193 Y HN 0.353 nan 8.280 nan 0.000 0.491 194 W N 1.985 123.449 121.300 0.274 0.000 2.081 194 W HA 0.274 4.934 4.660 -0.000 0.000 0.433 194 W C 0.101 176.665 176.519 0.075 0.000 0.876 194 W CA -0.172 57.321 57.345 0.247 0.000 1.631 194 W CB 0.016 29.663 29.460 0.311 0.000 1.757 194 W HN 0.350 nan 8.180 nan 0.000 0.298 195 E N 2.694 122.946 120.200 0.088 0.000 2.146 195 E HA 0.320 4.669 4.350 -0.000 0.000 0.282 195 E C -0.118 176.469 176.600 -0.022 0.000 0.989 195 E CA -0.456 55.952 56.400 0.013 0.000 0.799 195 E CB 1.032 30.743 29.700 0.018 0.000 1.088 195 E HN 0.257 nan 8.360 nan 0.000 0.397 196 V N 1.323 121.179 119.914 -0.097 0.000 3.211 196 V HA 0.508 4.628 4.120 -0.000 0.000 0.319 196 V C -0.200 175.905 176.094 0.018 0.000 1.096 196 V CA -0.988 61.272 62.300 -0.067 0.000 1.029 196 V CB 1.349 33.050 31.823 -0.204 0.000 1.137 196 V HN 0.535 nan 8.190 nan 0.000 0.453 197 K N 1.740 122.213 120.400 0.122 0.000 2.349 197 K HA 0.328 4.648 4.320 -0.000 0.000 0.288 197 K C -1.119 175.724 176.600 0.406 0.000 1.058 197 K CA -0.217 56.200 56.287 0.216 0.000 0.953 197 K CB 0.561 33.178 32.500 0.194 0.000 0.997 197 K HN 0.620 nan 8.250 nan 0.000 0.477 198 F N 4.095 124.192 119.950 0.246 0.000 2.335 198 F HA 0.170 4.697 4.527 -0.000 0.000 0.365 198 F C 0.120 176.066 175.800 0.243 0.000 1.122 198 F CA -1.109 57.125 58.000 0.389 0.000 1.151 198 F CB 0.409 39.630 39.000 0.369 0.000 1.282 198 F HN 0.565 nan 8.300 nan 0.000 0.513 199 E N 3.361 123.802 120.200 0.402 0.000 2.538 199 E HA 0.403 4.753 4.350 -0.000 0.000 0.207 199 E C 0.442 177.006 176.600 -0.059 0.000 1.002 199 E CA -0.210 56.237 56.400 0.078 0.000 0.952 199 E CB 0.807 30.588 29.700 0.134 0.000 1.031 199 E HN 0.684 nan 8.360 nan 0.000 0.476 200 G N 1.319 110.058 108.800 -0.102 0.000 2.473 200 G HA2 0.449 4.408 3.960 -0.000 0.000 0.298 200 G HA3 0.449 4.408 3.960 -0.000 0.000 0.298 200 G C -2.039 172.737 174.900 -0.206 0.000 1.575 200 G CA -0.753 44.180 45.100 -0.279 0.000 0.846 200 G HN 0.057 nan 8.290 nan 0.000 0.585 201 I N 0.868 121.124 120.570 -0.524 0.000 2.607 201 I HA 0.843 5.013 4.170 -0.000 0.000 0.290 201 I C -0.060 175.742 176.117 -0.524 0.000 1.129 201 I CA -0.170 60.908 61.300 -0.369 0.000 1.042 201 I CB 2.189 40.076 38.000 -0.188 0.000 1.242 201 I HN 1.048 nan 8.210 nan 0.000 0.421 202 G N 6.321 114.943 108.800 -0.297 0.000 2.706 202 G HA2 0.615 4.574 3.960 -0.000 0.000 0.297 202 G HA3 0.615 4.574 3.960 -0.000 0.000 0.297 202 G C -2.448 172.382 174.900 -0.118 0.000 1.403 202 G CA -0.639 44.391 45.100 -0.117 0.000 0.954 202 G HN 0.610 nan 8.290 nan 0.000 0.500 203 L N 2.298 123.464 121.223 -0.097 0.000 2.343 203 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 203 L C 1.018 177.869 176.870 -0.032 0.000 0.996 203 L CA 1.222 56.000 54.840 -0.103 0.000 0.831 203 L CB 0.912 42.879 42.059 -0.153 0.000 1.232 203 L HN 1.712 nan 8.230 nan 0.000 0.413 204 G N 4.206 113.007 108.800 0.002 0.000 2.634 204 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.318 204 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.318 204 G C 0.766 175.678 174.900 0.018 0.000 1.207 204 G CA 0.657 45.768 45.100 0.020 0.000 0.987 204 G HN 0.610 nan 8.290 nan 0.000 0.547 205 D N 1.875 122.282 120.400 0.012 0.000 2.183 205 D HA 0.116 4.756 4.640 -0.000 0.000 0.203 205 D C 1.488 177.802 176.300 0.023 0.000 0.969 205 D CA 1.218 55.225 54.000 0.010 0.000 0.842 205 D CB -0.064 40.738 40.800 0.004 0.000 0.957 205 D HN 0.655 nan 8.370 nan 0.000 0.484 206 E N -0.979 119.234 120.200 0.021 0.000 2.371 206 E HA 0.372 4.722 4.350 -0.000 0.000 0.257 206 E C -0.742 175.921 176.600 0.105 0.000 1.134 206 E CA -0.173 56.247 56.400 0.032 0.000 0.919 206 E CB 1.151 30.844 29.700 -0.012 0.000 1.025 206 E HN 0.050 nan 8.360 nan 0.000 0.438 207 Y N -0.735 119.520 120.300 -0.075 0.000 2.638 207 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 207 Y C -1.969 173.877 175.900 -0.090 0.000 1.182 207 Y CA -0.596 57.451 58.100 -0.088 0.000 1.102 207 Y CB 1.001 39.415 38.460 -0.077 0.000 1.343 207 Y HN 0.635 nan 8.280 nan 0.000 0.463 208 A N 3.146 125.511 122.820 -0.758 0.000 2.612 208 A HA 0.749 5.068 4.320 -0.000 0.000 0.293 208 A C -1.795 175.423 177.584 -0.611 0.000 1.075 208 A CA -0.884 50.901 52.037 -0.421 0.000 0.680 208 A CB 1.767 20.575 19.000 -0.320 0.000 1.279 208 A HN 0.593 nan 8.150 nan 0.000 0.411 209 E N 0.005 120.043 120.200 -0.271 0.000 2.248 209 E HA 0.724 5.074 4.350 -0.000 0.000 0.272 209 E C -1.038 175.381 176.600 -0.302 0.000 1.008 209 E CA -0.208 56.066 56.400 -0.211 0.000 0.856 209 E CB 1.456 31.129 29.700 -0.045 0.000 1.120 209 E HN 0.488 nan 8.360 nan 0.000 0.397 210 L N 1.598 122.616 121.223 -0.341 0.000 2.385 210 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 210 L C -0.263 176.465 176.870 -0.237 0.000 0.990 210 L CA -0.622 53.929 54.840 -0.483 0.000 0.821 210 L CB 1.753 43.217 42.059 -0.992 0.000 1.279 210 L HN 0.438 nan 8.230 nan 0.000 0.412 211 E N 0.709 120.840 120.200 -0.115 0.000 2.277 211 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 211 E C 0.016 176.695 176.600 0.131 0.000 0.901 211 E CA -0.710 55.695 56.400 0.008 0.000 0.782 211 E CB 1.919 31.618 29.700 -0.001 0.000 1.228 211 E HN 0.570 nan 8.360 nan 0.000 0.424 212 S N 0.422 116.191 115.700 0.114 0.000 3.380 212 S HA -0.186 4.284 4.470 -0.000 0.000 0.300 212 S C -0.543 174.124 174.600 0.111 0.000 1.255 212 S CA 0.931 59.194 58.200 0.105 0.000 0.963 212 S CB -1.296 61.943 63.200 0.064 0.000 1.106 212 S HN 0.569 nan 8.310 nan 0.000 0.629 213 H N -0.069 119.000 119.070 -0.002 0.000 2.502 213 H HA 0.703 5.259 4.556 -0.000 0.000 0.338 213 H C 0.679 176.100 175.328 0.156 0.000 1.155 213 H CA 0.588 56.662 56.048 0.043 0.000 1.237 213 H CB 1.535 31.224 29.762 -0.121 0.000 1.534 213 H HN 0.360 nan 8.280 nan 0.000 0.523 214 G N -0.408 108.543 108.800 0.251 0.000 2.519 214 G HA2 0.638 4.597 3.960 -0.000 0.000 0.307 214 G HA3 0.638 4.597 3.960 -0.000 0.000 0.307 214 G C -1.456 173.578 174.900 0.223 0.000 1.266 214 G CA -0.641 44.572 45.100 0.188 0.000 0.970 214 G HN 0.731 nan 8.290 nan 0.000 0.481 215 A N 0.182 123.019 122.820 0.030 0.000 2.411 215 A HA 0.791 5.111 4.320 -0.000 0.000 0.285 215 A C -0.001 177.394 177.584 -0.314 0.000 1.129 215 A CA -0.104 51.797 52.037 -0.227 0.000 0.736 215 A CB 1.082 19.753 19.000 -0.548 0.000 1.186 215 A HN 1.905 nan 8.150 nan 0.000 0.445 216 A N 3.604 126.273 122.820 -0.251 0.000 2.309 216 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 216 A C 0.024 177.488 177.584 -0.200 0.000 1.206 216 A CA -0.361 51.580 52.037 -0.160 0.000 0.850 216 A CB -0.114 18.776 19.000 -0.183 0.000 1.118 216 A HN 0.683 nan 8.150 nan 0.000 0.523 217 I N 3.275 123.776 120.570 -0.115 0.000 2.347 217 I HA 0.153 4.323 4.170 -0.000 0.000 0.294 217 I C -0.268 175.857 176.117 0.014 0.000 1.090 217 I CA 0.185 61.412 61.300 -0.122 0.000 1.314 217 I CB 0.172 38.100 38.000 -0.121 0.000 1.423 217 I HN 0.525 nan 8.210 nan 0.000 0.503 218 D N 4.711 125.060 120.400 -0.085 0.000 2.471 218 D HA 0.185 4.824 4.640 -0.000 0.000 0.245 218 D C 1.235 177.434 176.300 -0.168 0.000 1.116 218 D CA -0.326 53.617 54.000 -0.095 0.000 0.853 218 D CB 1.530 42.285 40.800 -0.075 0.000 1.123 218 D HN 0.607 nan 8.370 nan 0.000 0.540 219 T N -0.036 114.329 114.554 -0.316 0.000 2.951 219 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 219 T C 1.828 176.388 174.700 -0.234 0.000 1.073 219 T CA 0.798 62.633 62.100 -0.442 0.000 1.134 219 T CB -0.099 68.165 68.868 -1.007 0.000 0.884 219 T HN 0.316 nan 8.240 nan 0.000 0.479 220 G N 0.535 109.243 108.800 -0.154 0.000 2.679 220 G HA2 0.194 4.154 3.960 -0.000 0.000 0.212 220 G HA3 0.194 4.154 3.960 -0.000 0.000 0.212 220 G C 0.564 175.469 174.900 0.008 0.000 1.137 220 G CA 0.684 45.752 45.100 -0.054 0.000 0.787 220 G HN 0.660 nan 8.290 nan 0.000 0.534 221 T N -1.480 113.077 114.554 0.006 0.000 2.916 221 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 221 T C 1.352 176.094 174.700 0.070 0.000 1.055 221 T CA 0.237 62.369 62.100 0.052 0.000 1.009 221 T CB 1.801 70.694 68.868 0.042 0.000 1.118 221 T HN 0.069 nan 8.240 nan 0.000 0.497 222 S N 2.705 118.469 115.700 0.107 0.000 2.535 222 S HA 0.376 4.846 4.470 -0.000 0.000 0.214 222 S C 0.610 175.274 174.600 0.107 0.000 0.980 222 S CA -0.339 57.936 58.200 0.125 0.000 0.907 222 S CB -0.333 62.955 63.200 0.147 0.000 0.790 222 S HN 0.563 nan 8.310 nan 0.000 0.510 223 L N -0.125 121.151 121.223 0.088 0.000 2.242 223 L HA 0.670 5.010 4.340 -0.000 0.000 0.261 223 L C -0.757 176.148 176.870 0.058 0.000 1.052 223 L CA -1.415 53.479 54.840 0.090 0.000 0.972 223 L CB 1.005 43.123 42.059 0.099 0.000 1.562 223 L HN 0.053 nan 8.230 nan 0.000 0.509 224 I N 0.471 121.080 120.570 0.065 0.000 2.448 224 I HA 0.223 4.393 4.170 -0.000 0.000 0.281 224 I C -0.205 175.943 176.117 0.051 0.000 1.027 224 I CA -0.225 61.088 61.300 0.022 0.000 1.111 224 I CB 1.861 39.884 38.000 0.039 0.000 1.236 224 I HN 0.567 nan 8.210 nan 0.000 0.452 225 T N 5.302 119.881 114.554 0.042 0.000 2.907 225 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 225 T C -0.449 174.315 174.700 0.107 0.000 1.004 225 T CA -0.522 61.621 62.100 0.072 0.000 1.063 225 T CB 1.406 70.327 68.868 0.089 0.000 0.992 225 T HN 0.363 nan 8.240 nan 0.000 0.483 226 L N 1.926 123.221 121.223 0.120 0.000 2.376 226 L HA 0.541 4.881 4.340 -0.000 0.000 0.258 226 L C -2.599 174.357 176.870 0.143 0.000 1.013 226 L CA -3.124 51.830 54.840 0.189 0.000 0.822 226 L CB 2.642 44.818 42.059 0.196 0.000 1.388 226 L HN 0.423 nan 8.230 nan 0.000 0.413 227 P HA -0.019 nan 4.420 nan 0.000 0.264 227 P C 0.547 177.879 177.300 0.053 0.000 1.183 227 P CA 0.410 63.573 63.100 0.105 0.000 0.763 227 P CB 0.910 32.694 31.700 0.140 0.000 0.807 228 S N 3.593 119.297 115.700 0.007 0.000 2.393 228 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 228 S C 2.176 176.776 174.600 0.000 0.000 1.064 228 S CA 2.374 60.572 58.200 -0.004 0.000 1.088 228 S CB -1.267 61.925 63.200 -0.013 0.000 0.939 228 S HN 0.672 nan 8.310 nan 0.000 0.448 229 G N 1.619 110.424 108.800 0.008 0.000 2.491 229 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 229 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 229 G C 1.331 176.223 174.900 -0.014 0.000 1.180 229 G CA 1.222 46.321 45.100 -0.000 0.000 0.774 229 G HN 0.458 nan 8.290 nan 0.000 0.562 230 L N 1.436 122.659 121.223 0.000 0.000 1.994 230 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 230 L C 3.377 180.222 176.870 -0.042 0.000 1.071 230 L CA 1.693 56.521 54.840 -0.019 0.000 0.745 230 L CB -1.463 40.615 42.059 0.031 0.000 0.892 230 L HN 0.331 nan 8.230 nan 0.000 0.431 231 A N -0.711 122.088 122.820 -0.034 0.000 1.873 231 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 231 A C 2.254 179.738 177.584 -0.167 0.000 1.193 231 A CA 2.041 54.016 52.037 -0.103 0.000 0.629 231 A CB -0.722 18.213 19.000 -0.108 0.000 0.826 231 A HN 0.495 nan 8.150 nan 0.000 0.447 232 E N -1.046 119.087 120.200 -0.112 0.000 2.065 232 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 232 E C 2.147 178.706 176.600 -0.068 0.000 1.016 232 E CA 1.954 58.311 56.400 -0.072 0.000 0.818 232 E CB -0.254 29.439 29.700 -0.011 0.000 0.749 232 E HN 0.690 nan 8.360 nan 0.000 0.453 233 M N 0.052 119.612 119.600 -0.067 0.000 2.059 233 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 233 M C 2.348 178.595 176.300 -0.089 0.000 1.072 233 M CA 1.446 56.706 55.300 -0.066 0.000 1.117 233 M CB -0.286 32.271 32.600 -0.071 0.000 1.320 233 M HN 0.151 nan 8.290 nan 0.000 0.408 234 I N 0.261 120.758 120.570 -0.122 0.000 2.151 234 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 234 I C 1.821 177.852 176.117 -0.143 0.000 1.080 234 I CA 1.809 63.015 61.300 -0.157 0.000 1.339 234 I CB -0.784 37.100 38.000 -0.195 0.000 1.039 234 I HN 0.449 nan 8.210 nan 0.000 0.409 235 N N 0.429 119.031 118.700 -0.162 0.000 2.166 235 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 235 N C 1.936 177.434 175.510 -0.021 0.000 1.019 235 N CA 1.090 54.059 53.050 -0.134 0.000 0.856 235 N CB -0.117 38.157 38.487 -0.354 0.000 0.993 235 N HN 0.349 nan 8.380 nan 0.000 0.426 236 A N 1.481 124.292 122.820 -0.015 0.000 1.898 236 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 236 A C 1.862 179.450 177.584 0.007 0.000 1.181 236 A CA 1.244 53.294 52.037 0.021 0.000 0.620 236 A CB -0.381 18.629 19.000 0.016 0.000 0.819 236 A HN 0.286 nan 8.150 nan 0.000 0.442 237 E N -0.117 120.071 120.200 -0.020 0.000 2.268 237 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 237 E C 1.625 178.222 176.600 -0.005 0.000 0.995 237 E CA 1.255 57.644 56.400 -0.020 0.000 0.836 237 E CB -0.338 29.336 29.700 -0.043 0.000 0.763 237 E HN 0.931 nan 8.360 nan 0.000 0.491 238 I N -4.176 116.394 120.570 -0.001 0.000 3.956 238 I HA 0.404 4.574 4.170 -0.000 0.000 0.333 238 I C 1.211 177.365 176.117 0.061 0.000 1.302 238 I CA 0.369 61.693 61.300 0.039 0.000 1.122 238 I CB 0.530 38.570 38.000 0.066 0.000 1.013 238 I HN 0.085 nan 8.210 nan 0.000 0.405 239 G N 1.631 110.464 108.800 0.054 0.000 2.157 239 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.239 239 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.239 239 G C 0.434 175.388 174.900 0.090 0.000 0.982 239 G CA -0.040 45.098 45.100 0.064 0.000 0.650 239 G HN 0.911 nan 8.290 nan 0.000 0.527 240 A N 0.080 122.973 122.820 0.123 0.000 2.425 240 A HA 0.618 4.938 4.320 -0.000 0.000 0.249 240 A C 0.494 178.209 177.584 0.218 0.000 1.084 240 A CA 0.374 52.523 52.037 0.186 0.000 0.781 240 A CB 0.510 19.660 19.000 0.250 0.000 1.019 240 A HN 0.207 nan 8.150 nan 0.000 0.490 241 K N 1.589 122.075 120.400 0.143 0.000 2.270 241 K HA 0.273 4.593 4.320 -0.000 0.000 0.255 241 K C -0.641 175.883 176.600 -0.127 0.000 0.936 241 K CA -0.699 55.618 56.287 0.050 0.000 0.809 241 K CB 2.083 34.593 32.500 0.016 0.000 1.131 241 K HN 0.734 nan 8.250 nan 0.000 0.427 242 K N 1.617 121.841 120.400 -0.292 0.000 2.349 242 K HA 0.190 4.510 4.320 -0.000 0.000 0.289 242 K C 0.095 176.537 176.600 -0.263 0.000 1.064 242 K CA -0.056 55.886 56.287 -0.575 0.000 0.947 242 K CB 0.510 32.696 32.500 -0.522 0.000 1.007 242 K HN 0.788 nan 8.250 nan 0.000 0.478 243 G N 1.817 110.485 108.800 -0.220 0.000 2.531 243 G HA2 0.311 4.271 3.960 -0.000 0.000 0.313 243 G HA3 0.311 4.271 3.960 -0.000 0.000 0.313 243 G C -0.494 174.343 174.900 -0.105 0.000 1.238 243 G CA -0.661 44.369 45.100 -0.117 0.000 0.994 243 G HN 0.831 nan 8.290 nan 0.000 0.493 244 W N 0.009 121.270 121.300 -0.066 0.000 1.564 244 W HA 0.497 5.157 4.660 -0.000 0.000 0.448 244 W C 0.990 177.482 176.519 -0.046 0.000 0.601 244 W CA 0.025 57.339 57.345 -0.053 0.000 2.326 244 W CB -0.466 28.972 29.460 -0.036 0.000 1.355 244 W HN 0.851 nan 8.180 nan 0.000 0.382 245 T N -3.086 111.434 114.554 -0.058 0.000 3.254 245 T HA 0.370 4.720 4.350 -0.000 0.000 0.267 245 T C 1.755 176.433 174.700 -0.036 0.000 0.946 245 T CA 1.946 64.021 62.100 -0.041 0.000 0.991 245 T CB -0.176 68.672 68.868 -0.034 0.000 1.205 245 T HN 1.604 nan 8.240 nan 0.000 0.494 246 G N 1.485 110.251 108.800 -0.057 0.000 3.134 246 G HA2 0.017 3.977 3.960 -0.000 0.000 0.195 246 G HA3 0.017 3.977 3.960 -0.000 0.000 0.195 246 G C -0.093 174.795 174.900 -0.020 0.000 1.054 246 G CA 0.299 45.380 45.100 -0.031 0.000 0.828 246 G HN 0.886 nan 8.290 nan 0.000 0.462 247 Q N 0.738 120.528 119.800 -0.016 0.000 2.248 247 Q HA 0.679 5.019 4.340 -0.000 0.000 0.263 247 Q C -1.334 174.654 176.000 -0.020 0.000 1.007 247 Q CA -1.102 54.737 55.803 0.059 0.000 0.877 247 Q CB 1.296 30.093 28.738 0.098 0.000 1.315 247 Q HN 0.313 nan 8.270 nan 0.000 0.454 248 Y N 0.829 121.151 120.300 0.037 0.000 2.304 248 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 248 Y C 0.645 176.571 175.900 0.045 0.000 1.123 248 Y CA 0.132 58.254 58.100 0.038 0.000 1.218 248 Y CB 1.662 40.147 38.460 0.041 0.000 1.207 248 Y HN 0.737 nan 8.280 nan 0.000 0.495 249 T N 3.051 117.692 114.554 0.146 0.000 2.906 249 T HA 0.858 5.208 4.350 -0.000 0.000 0.295 249 T C -1.172 173.592 174.700 0.106 0.000 1.075 249 T CA -0.863 61.303 62.100 0.110 0.000 1.005 249 T CB 1.816 70.721 68.868 0.060 0.000 1.136 249 T HN 0.529 nan 8.240 nan 0.000 0.498 250 L N -1.013 120.266 121.223 0.092 0.000 2.479 250 L HA 0.713 5.053 4.340 -0.000 0.000 0.255 250 L C -1.038 175.869 176.870 0.061 0.000 1.026 250 L CA -0.944 53.944 54.840 0.079 0.000 0.842 250 L CB 0.677 42.792 42.059 0.093 0.000 1.444 250 L HN 0.789 nan 8.230 nan 0.000 0.409 251 D N 0.787 121.217 120.400 0.049 0.000 2.402 251 D HA 0.029 4.669 4.640 -0.000 0.000 0.268 251 D C 1.218 177.543 176.300 0.041 0.000 1.294 251 D CA 0.249 54.273 54.000 0.041 0.000 0.945 251 D CB 0.817 41.637 40.800 0.033 0.000 1.112 251 D HN 0.614 nan 8.370 nan 0.000 0.517 252 c N 3.818 122.446 118.600 0.046 0.000 2.403 252 c HA -0.166 4.404 4.570 -0.000 0.000 0.277 252 c C 2.136 176.260 174.090 0.056 0.000 1.248 252 c CA 0.838 57.200 56.329 0.055 0.000 1.762 252 c CB -1.138 41.407 42.510 0.057 0.000 2.014 252 c HN 0.729 nan 8.230 nan 0.000 0.486 253 N N -0.404 118.323 118.700 0.046 0.000 2.459 253 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 253 N C 1.256 176.787 175.510 0.035 0.000 1.046 253 N CA 1.587 54.665 53.050 0.045 0.000 0.904 253 N CB -0.061 38.448 38.487 0.037 0.000 0.964 253 N HN 0.731 nan 8.380 nan 0.000 0.444 254 T N -2.851 111.715 114.554 0.019 0.000 3.091 254 T HA 0.262 4.612 4.350 -0.000 0.000 0.277 254 T C 1.297 175.975 174.700 -0.037 0.000 0.996 254 T CA -0.524 61.577 62.100 0.001 0.000 0.897 254 T CB 0.272 69.145 68.868 0.010 0.000 1.109 254 T HN -0.017 nan 8.240 nan 0.000 0.534 255 R N 2.363 122.824 120.500 -0.065 0.000 2.133 255 R HA -0.140 4.199 4.340 -0.000 0.000 0.247 255 R C 1.920 178.039 176.300 -0.300 0.000 1.151 255 R CA 2.098 58.099 56.100 -0.165 0.000 0.971 255 R CB -0.519 29.648 30.300 -0.223 0.000 0.866 255 R HN 0.647 nan 8.270 nan 0.000 0.447 256 D N 0.034 120.242 120.400 -0.320 0.000 2.219 256 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 256 D C 1.010 177.226 176.300 -0.141 0.000 0.970 256 D CA 0.790 54.601 54.000 -0.315 0.000 0.851 256 D CB -0.639 40.096 40.800 -0.109 0.000 0.943 256 D HN 0.076 nan 8.370 nan 0.000 0.488 257 N N -0.054 118.598 118.700 -0.080 0.000 2.466 257 N HA 0.070 4.810 4.740 -0.000 0.000 0.211 257 N C -0.661 174.838 175.510 -0.019 0.000 1.256 257 N CA 0.048 53.079 53.050 -0.032 0.000 0.840 257 N CB -0.326 38.155 38.487 -0.011 0.000 1.079 257 N HN 0.227 nan 8.380 nan 0.000 0.466 258 L N 0.761 121.963 121.223 -0.036 0.000 2.342 258 L HA 0.582 4.921 4.340 -0.000 0.000 0.271 258 L C -1.956 174.952 176.870 0.064 0.000 1.008 258 L CA -2.000 52.860 54.840 0.032 0.000 0.818 258 L CB 2.063 44.173 42.059 0.085 0.000 1.296 258 L HN 0.018 nan 8.230 nan 0.000 0.427 259 P HA 0.090 nan 4.420 nan 0.000 0.273 259 P C -1.134 176.290 177.300 0.206 0.000 1.250 259 P CA -0.432 62.733 63.100 0.109 0.000 0.793 259 P CB 0.886 32.625 31.700 0.065 0.000 1.011 260 D N 0.057 120.553 120.400 0.160 0.000 2.344 260 D HA 0.264 4.904 4.640 -0.000 0.000 0.244 260 D C -0.172 176.224 176.300 0.160 0.000 1.134 260 D CA 0.082 54.215 54.000 0.222 0.000 0.930 260 D CB 0.934 41.824 40.800 0.151 0.000 1.175 260 D HN 0.148 nan 8.370 nan 0.000 0.437 261 L N 1.823 123.156 121.223 0.184 0.000 2.307 261 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 261 L C -0.773 176.072 176.870 -0.043 0.000 1.023 261 L CA -0.407 54.393 54.840 -0.066 0.000 0.810 261 L CB 1.146 43.102 42.059 -0.172 0.000 1.231 261 L HN 0.251 nan 8.230 nan 0.000 0.423 262 I N 4.461 124.922 120.570 -0.181 0.000 2.441 262 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 262 I C -1.113 174.815 176.117 -0.316 0.000 0.994 262 I CA -0.408 60.845 61.300 -0.078 0.000 1.144 262 I CB 1.379 39.423 38.000 0.074 0.000 1.314 262 I HN 0.419 nan 8.210 nan 0.000 0.445 263 F N 4.212 124.161 119.950 -0.001 0.000 2.449 263 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 263 F C 0.347 175.942 175.800 -0.341 0.000 1.127 263 F CA -0.641 57.189 58.000 -0.284 0.000 0.975 263 F CB 1.335 39.930 39.000 -0.674 0.000 1.146 263 F HN 0.422 nan 8.300 nan 0.000 0.444 264 N N 4.087 122.764 118.700 -0.039 0.000 2.437 264 N HA 0.310 5.050 4.740 -0.000 0.000 0.259 264 N C -1.812 173.805 175.510 0.179 0.000 0.983 264 N CA -0.140 52.967 53.050 0.095 0.000 0.937 264 N CB 0.567 39.188 38.487 0.223 0.000 1.122 264 N HN 0.253 nan 8.380 nan 0.000 0.499 265 F N 2.539 122.796 119.950 0.511 0.000 2.477 265 F HA 0.379 4.906 4.527 -0.000 0.000 0.335 265 F C 1.233 177.293 175.800 0.434 0.000 1.130 265 F CA -1.293 56.951 58.000 0.407 0.000 0.948 265 F CB 0.611 39.756 39.000 0.243 0.000 1.154 265 F HN 0.491 nan 8.300 nan 0.000 0.439 266 N N 2.444 121.444 118.700 0.501 0.000 2.716 266 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 266 N C 0.887 176.511 175.510 0.191 0.000 1.033 266 N CA 1.185 54.444 53.050 0.348 0.000 0.727 266 N CB -0.607 38.118 38.487 0.396 0.000 0.950 266 N HN 1.224 nan 8.380 nan 0.000 0.541 267 G N -1.011 107.841 108.800 0.086 0.000 2.149 267 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 267 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 267 G C -0.501 174.137 174.900 -0.435 0.000 1.018 267 G CA 0.592 45.571 45.100 -0.203 0.000 0.728 267 G HN 0.576 nan 8.290 nan 0.000 0.508 268 Y N -0.844 119.501 120.300 0.075 0.000 2.534 268 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 268 Y C -0.013 175.743 175.900 -0.240 0.000 1.031 268 Y CA -1.377 56.653 58.100 -0.117 0.000 1.022 268 Y CB 1.501 39.846 38.460 -0.192 0.000 1.292 268 Y HN 0.046 nan 8.280 nan 0.000 0.459 269 N N 1.648 120.235 118.700 -0.189 0.000 2.473 269 N HA 0.489 5.229 4.740 -0.000 0.000 0.291 269 N C -1.582 173.630 175.510 -0.496 0.000 1.083 269 N CA -0.354 52.585 53.050 -0.184 0.000 0.951 269 N CB 0.856 39.298 38.487 -0.076 0.000 1.164 269 N HN 0.401 nan 8.380 nan 0.000 0.480 270 F N -0.266 119.707 119.950 0.039 0.000 2.540 270 F HA 0.387 4.913 4.527 -0.000 0.000 0.317 270 F C 0.596 176.537 175.800 0.234 0.000 1.104 270 F CA -0.573 57.456 58.000 0.048 0.000 0.913 270 F CB 2.009 40.905 39.000 -0.172 0.000 1.170 270 F HN 0.088 nan 8.300 nan 0.000 0.450 271 T N 4.959 119.833 114.554 0.533 0.000 2.855 271 T HA 0.797 5.147 4.350 -0.000 0.000 0.281 271 T C -0.771 174.239 174.700 0.515 0.000 1.007 271 T CA -0.529 61.841 62.100 0.451 0.000 1.009 271 T CB 1.212 70.242 68.868 0.270 0.000 0.983 271 T HN 0.557 nan 8.240 nan 0.000 0.455 272 I N -0.579 120.263 120.570 0.453 0.000 2.692 272 I HA 0.864 5.034 4.170 -0.000 0.000 0.293 272 I C -0.189 176.153 176.117 0.375 0.000 1.200 272 I CA -0.997 60.544 61.300 0.402 0.000 1.036 272 I CB 1.871 40.187 38.000 0.525 0.000 1.258 272 I HN 0.720 nan 8.210 nan 0.000 0.421 273 G N 4.037 112.956 108.800 0.198 0.000 2.601 273 G HA2 0.623 4.583 3.960 -0.000 0.000 0.317 273 G HA3 0.623 4.583 3.960 -0.000 0.000 0.317 273 G C -1.842 172.788 174.900 -0.451 0.000 1.246 273 G CA -1.625 43.505 45.100 0.051 0.000 1.012 273 G HN 0.518 nan 8.290 nan 0.000 0.494 274 P HA -0.255 nan 4.420 nan 0.000 0.219 274 P C 0.803 177.685 177.300 -0.697 0.000 1.158 274 P CA 1.612 63.919 63.100 -1.321 0.000 0.895 274 P CB -0.017 31.233 31.700 -0.751 0.000 0.792 275 Y N 0.005 120.130 120.300 -0.291 0.000 2.680 275 Y HA -0.061 4.489 4.550 -0.000 0.000 0.303 275 Y C 1.987 177.822 175.900 -0.108 0.000 1.166 275 Y CA 0.799 58.807 58.100 -0.153 0.000 1.344 275 Y CB -0.759 37.650 38.460 -0.086 0.000 1.002 275 Y HN 0.069 nan 8.280 nan 0.000 0.537 276 D N -2.342 118.049 120.400 -0.014 0.000 2.470 276 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 276 D C 1.188 177.580 176.300 0.153 0.000 1.054 276 D CA 0.474 54.522 54.000 0.079 0.000 0.896 276 D CB -0.178 40.695 40.800 0.121 0.000 1.118 276 D HN 0.501 nan 8.370 nan 0.000 0.497 277 Y N 1.384 121.775 120.300 0.151 0.000 2.468 277 Y HA 0.347 4.897 4.550 -0.000 0.000 0.268 277 Y C 0.506 176.472 175.900 0.110 0.000 1.177 277 Y CA -0.562 57.628 58.100 0.150 0.000 1.265 277 Y CB -0.559 38.001 38.460 0.167 0.000 1.103 277 Y HN -0.261 nan 8.280 nan 0.000 0.522 278 T N -1.346 113.285 114.554 0.129 0.000 2.907 278 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 278 T C -1.231 173.534 174.700 0.109 0.000 1.066 278 T CA -0.818 61.359 62.100 0.128 0.000 1.012 278 T CB 2.308 71.216 68.868 0.066 0.000 1.184 278 T HN 0.214 nan 8.240 nan 0.000 0.522 279 L N 0.721 122.008 121.223 0.107 0.000 2.464 279 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 279 L C -0.802 176.116 176.870 0.080 0.000 0.965 279 L CA -0.629 54.266 54.840 0.092 0.000 0.833 279 L CB 2.245 44.358 42.059 0.090 0.000 1.296 279 L HN 0.915 nan 8.230 nan 0.000 0.405 280 E N 3.225 123.466 120.200 0.069 0.000 2.175 280 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 280 E C -1.432 175.193 176.600 0.041 0.000 0.969 280 E CA -0.656 55.780 56.400 0.059 0.000 0.796 280 E CB 1.766 31.503 29.700 0.062 0.000 1.104 280 E HN 0.370 nan 8.360 nan 0.000 0.395 281 V N 1.905 121.844 119.914 0.040 0.000 2.419 281 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 281 V C 0.053 176.167 176.094 0.034 0.000 1.017 281 V CA -0.869 61.450 62.300 0.032 0.000 0.844 281 V CB 0.971 32.813 31.823 0.032 0.000 1.011 281 V HN 0.764 nan 8.190 nan 0.000 0.429 282 S N 3.801 119.520 115.700 0.032 0.000 3.711 282 S HA -0.101 4.369 4.470 -0.000 0.000 0.374 282 S C 1.604 176.222 174.600 0.031 0.000 0.969 282 S CA 1.197 59.416 58.200 0.032 0.000 1.198 282 S CB -1.253 61.968 63.200 0.035 0.000 0.903 282 S HN 3.013 nan 8.310 nan 0.000 0.493 283 G N -0.681 108.138 108.800 0.032 0.000 2.184 283 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 283 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 283 G C 0.038 174.960 174.900 0.036 0.000 0.975 283 G CA 0.491 45.610 45.100 0.033 0.000 0.642 283 G HN 1.461 nan 8.290 nan 0.000 0.536 284 S N -0.839 114.884 115.700 0.038 0.000 2.513 284 S HA 0.652 5.122 4.470 -0.000 0.000 0.299 284 S C 0.011 174.642 174.600 0.051 0.000 1.087 284 S CA -0.396 57.829 58.200 0.041 0.000 1.012 284 S CB 2.189 65.410 63.200 0.035 0.000 1.044 284 S HN 0.538 nan 8.310 nan 0.000 0.485 285 c N 2.943 121.578 118.600 0.057 0.000 2.376 285 c HA 0.704 5.274 4.570 -0.000 0.000 0.335 285 c C -0.088 174.051 174.090 0.082 0.000 1.229 285 c CA -0.627 55.745 56.329 0.071 0.000 1.867 285 c CB -0.146 42.407 42.510 0.073 0.000 2.319 285 c HN 0.739 nan 8.230 nan 0.000 0.515 286 I N 1.844 122.471 120.570 0.096 0.000 2.569 286 I HA 0.392 4.561 4.170 -0.000 0.000 0.296 286 I C 0.393 176.595 176.117 0.142 0.000 1.028 286 I CA 0.393 61.764 61.300 0.117 0.000 1.082 286 I CB 1.956 40.018 38.000 0.104 0.000 1.264 286 I HN 0.691 nan 8.210 nan 0.000 0.429 287 S N 4.012 119.815 115.700 0.171 0.000 2.592 287 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 287 S C 0.873 175.570 174.600 0.162 0.000 1.326 287 S CA 0.108 58.413 58.200 0.176 0.000 1.024 287 S CB 1.059 64.347 63.200 0.147 0.000 0.921 287 S HN 0.713 nan 8.310 nan 0.000 0.527 288 A N 4.249 127.178 122.820 0.182 0.000 2.345 288 A HA 0.358 4.678 4.320 -0.000 0.000 0.225 288 A C 0.231 177.895 177.584 0.133 0.000 1.243 288 A CA -0.217 51.919 52.037 0.164 0.000 0.875 288 A CB -0.144 18.975 19.000 0.198 0.000 0.929 288 A HN 0.680 nan 8.150 nan 0.000 0.502 289 I N 1.568 122.188 120.570 0.085 0.000 2.307 289 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 289 I C -0.375 175.706 176.117 -0.060 0.000 1.021 289 I CA 0.380 61.690 61.300 0.016 0.000 1.224 289 I CB 0.418 38.389 38.000 -0.048 0.000 1.376 289 I HN -0.085 nan 8.210 nan 0.000 0.470 290 T N 8.375 122.926 114.554 -0.005 0.000 2.863 290 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 290 T C -2.552 172.148 174.700 -0.001 0.000 1.009 290 T CA -1.324 60.781 62.100 0.008 0.000 0.989 290 T CB 2.432 71.341 68.868 0.068 0.000 1.004 290 T HN 0.345 nan 8.240 nan 0.000 0.455 291 P HA 0.516 nan 4.420 nan 0.000 0.285 291 P C -1.083 176.194 177.300 -0.038 0.000 1.259 291 P CA -0.667 62.427 63.100 -0.010 0.000 0.794 291 P CB 0.931 32.638 31.700 0.011 0.000 0.940 292 M N 2.948 122.496 119.600 -0.086 0.000 2.255 292 M HA 0.347 4.827 4.480 -0.000 0.000 0.275 292 M C -2.018 174.068 176.300 -0.357 0.000 1.050 292 M CA -0.199 54.947 55.300 -0.257 0.000 0.978 292 M CB 1.437 33.887 32.600 -0.249 0.000 1.761 292 M HN 0.072 nan 8.290 nan 0.000 0.479 293 D N 3.676 123.820 120.400 -0.428 0.000 2.181 293 D HA 0.616 5.256 4.640 -0.000 0.000 0.248 293 D C -1.331 174.646 176.300 -0.539 0.000 1.020 293 D CA 0.402 54.213 54.000 -0.315 0.000 0.891 293 D CB 1.183 41.891 40.800 -0.152 0.000 1.187 293 D HN 0.434 nan 8.370 nan 0.000 0.443 294 F N 1.584 121.513 119.950 -0.034 0.000 2.529 294 F HA 0.330 4.856 4.527 -0.000 0.000 0.320 294 F C -1.842 173.939 175.800 -0.032 0.000 1.118 294 F CA -1.861 56.118 58.000 -0.036 0.000 0.915 294 F CB 2.006 40.977 39.000 -0.047 0.000 1.161 294 F HN 0.002 nan 8.300 nan 0.000 0.445 295 P HA 0.103 nan 4.420 nan 0.000 0.272 295 P C -0.597 176.745 177.300 0.071 0.000 1.223 295 P CA -0.293 62.852 63.100 0.074 0.000 0.784 295 P CB 0.951 32.680 31.700 0.050 0.000 0.923 296 E N 2.545 122.766 120.200 0.035 0.000 2.415 296 E HA 0.024 4.373 4.350 -0.000 0.000 0.262 296 E C -0.928 175.683 176.600 0.019 0.000 1.038 296 E CA -0.921 55.490 56.400 0.019 0.000 0.921 296 E CB -0.242 29.461 29.700 0.005 0.000 0.950 296 E HN 0.413 nan 8.360 nan 0.000 0.438 297 P HA -0.095 nan 4.420 nan 0.000 0.220 297 P C 0.968 178.269 177.300 0.001 0.000 1.152 297 P CA 0.677 63.777 63.100 0.000 0.000 0.812 297 P CB 0.232 31.926 31.700 -0.010 0.000 0.792 298 V N 0.256 120.179 119.914 0.014 0.000 2.250 298 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 298 V C 1.803 177.884 176.094 -0.021 0.000 1.065 298 V CA 2.058 64.358 62.300 -0.001 0.000 1.039 298 V CB -1.990 29.829 31.823 -0.006 0.000 0.647 298 V HN 0.266 nan 8.190 nan 0.000 0.446 299 G N 0.070 108.897 108.800 0.046 0.000 2.552 299 G HA2 0.563 4.523 3.960 -0.000 0.000 0.318 299 G HA3 0.563 4.523 3.960 -0.000 0.000 0.318 299 G C -2.858 172.023 174.900 -0.030 0.000 1.240 299 G CA -1.462 43.670 45.100 0.054 0.000 1.002 299 G HN 0.293 nan 8.290 nan 0.000 0.493 300 P HA 0.169 nan 4.420 nan 0.000 0.263 300 P C -0.926 176.294 177.300 -0.133 0.000 1.195 300 P CA 0.203 63.176 63.100 -0.213 0.000 0.762 300 P CB 1.169 32.463 31.700 -0.676 0.000 0.799 301 L N 3.284 124.547 121.223 0.066 0.000 2.516 301 L HA 0.686 5.026 4.340 -0.000 0.000 0.267 301 L C -1.083 175.877 176.870 0.149 0.000 0.957 301 L CA -0.836 54.039 54.840 0.058 0.000 0.860 301 L CB 1.880 43.849 42.059 -0.150 0.000 1.265 301 L HN 0.422 nan 8.230 nan 0.000 0.403 302 A N 5.256 128.174 122.820 0.164 0.000 2.302 302 A HA 0.813 5.132 4.320 -0.000 0.000 0.285 302 A C -0.652 176.879 177.584 -0.088 0.000 1.105 302 A CA -0.489 51.606 52.037 0.096 0.000 0.816 302 A CB 0.511 19.548 19.000 0.061 0.000 1.067 302 A HN 0.569 nan 8.150 nan 0.000 0.489 303 I N 2.759 123.285 120.570 -0.074 0.000 2.437 303 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 303 I C -0.430 175.584 176.117 -0.172 0.000 1.028 303 I CA -0.563 60.653 61.300 -0.141 0.000 1.142 303 I CB 0.694 38.651 38.000 -0.072 0.000 1.266 303 I HN 0.205 nan 8.210 nan 0.000 0.461 304 V N 6.434 126.173 119.914 -0.291 0.000 2.322 304 V HA 0.475 4.595 4.120 -0.000 0.000 0.258 304 V C 1.133 177.093 176.094 -0.223 0.000 1.074 304 V CA -0.265 61.797 62.300 -0.397 0.000 0.909 304 V CB 0.561 31.926 31.823 -0.764 0.000 1.090 304 V HN 0.880 nan 8.190 nan 0.000 0.486 305 G N 2.662 111.400 108.800 -0.102 0.000 2.509 305 G HA2 0.200 4.160 3.960 -0.000 0.000 0.269 305 G HA3 0.200 4.160 3.960 -0.000 0.000 0.269 305 G C 0.582 175.502 174.900 0.034 0.000 1.416 305 G CA -0.234 44.850 45.100 -0.027 0.000 1.052 305 G HN 0.553 nan 8.290 nan 0.000 0.542 306 D N 0.001 120.408 120.400 0.011 0.000 2.158 306 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 306 D C 2.676 179.008 176.300 0.052 0.000 0.995 306 D CA 1.560 55.550 54.000 -0.017 0.000 0.846 306 D CB -0.579 40.248 40.800 0.044 0.000 0.941 306 D HN 0.351 nan 8.370 nan 0.000 0.456 307 A N 0.540 123.428 122.820 0.113 0.000 1.958 307 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 307 A C 2.063 179.743 177.584 0.160 0.000 1.178 307 A CA 1.583 53.704 52.037 0.141 0.000 0.642 307 A CB -0.903 18.199 19.000 0.171 0.000 0.816 307 A HN 0.347 nan 8.150 nan 0.000 0.453 308 F N -0.460 119.506 119.950 0.027 0.000 2.317 308 F HA 0.209 4.736 4.527 -0.000 0.000 0.293 308 F C 1.561 177.398 175.800 0.061 0.000 1.085 308 F CA 0.696 58.727 58.000 0.052 0.000 1.390 308 F CB -0.105 38.838 39.000 -0.096 0.000 1.077 308 F HN 0.065 nan 8.300 nan 0.000 0.517 309 L N 0.312 121.570 121.223 0.058 0.000 2.551 309 L HA -0.015 4.325 4.340 -0.000 0.000 0.228 309 L C 2.274 179.032 176.870 -0.186 0.000 1.153 309 L CA 0.571 55.362 54.840 -0.082 0.000 0.851 309 L CB -0.443 41.580 42.059 -0.060 0.000 0.959 309 L HN 0.124 nan 8.230 nan 0.000 0.451 310 R N 0.031 120.431 120.500 -0.167 0.000 2.119 310 R HA -0.116 4.224 4.340 -0.000 0.000 0.222 310 R C 2.085 178.279 176.300 -0.176 0.000 1.088 310 R CA 0.727 56.724 56.100 -0.171 0.000 0.984 310 R CB 0.072 30.321 30.300 -0.085 0.000 0.884 310 R HN 0.175 nan 8.270 nan 0.000 0.447 311 K N -0.473 119.776 120.400 -0.253 0.000 2.426 311 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 311 K C -0.725 175.477 176.600 -0.663 0.000 1.028 311 K CA 0.509 56.555 56.287 -0.402 0.000 1.047 311 K CB 0.489 32.721 32.500 -0.445 0.000 0.821 311 K HN -0.012 nan 8.250 nan 0.000 0.513 312 Y N 0.233 120.343 120.300 -0.316 0.000 2.373 312 Y HA 0.161 4.710 4.550 -0.000 0.000 0.327 312 Y C -1.057 174.746 175.900 -0.161 0.000 1.036 312 Y CA -1.435 56.501 58.100 -0.273 0.000 1.265 312 Y CB 0.645 38.777 38.460 -0.547 0.000 1.108 312 Y HN -0.043 nan 8.280 nan 0.000 0.471 313 Y N 3.342 123.623 120.300 -0.033 0.000 2.721 313 Y HA 0.252 4.802 4.550 -0.000 0.000 0.329 313 Y C 0.164 175.968 175.900 -0.159 0.000 1.211 313 Y CA -0.081 58.004 58.100 -0.026 0.000 1.512 313 Y CB 0.511 38.981 38.460 0.017 0.000 1.249 313 Y HN 0.547 nan 8.280 nan 0.000 0.549 314 S N 6.670 122.009 115.700 -0.602 0.000 2.501 314 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 314 S C -0.805 173.323 174.600 -0.787 0.000 1.096 314 S CA -0.927 56.894 58.200 -0.631 0.000 1.063 314 S CB 1.724 64.660 63.200 -0.439 0.000 1.042 314 S HN 0.586 nan 8.310 nan 0.000 0.494 315 I N 2.354 122.370 120.570 -0.924 0.000 2.447 315 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 315 I C -1.627 173.871 176.117 -1.031 0.000 1.023 315 I CA -0.772 60.082 61.300 -0.744 0.000 1.083 315 I CB 1.496 39.211 38.000 -0.475 0.000 1.245 315 I HN 0.645 nan 8.210 nan 0.000 0.434 316 Y N 3.691 123.417 120.300 -0.957 0.000 2.721 316 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 316 Y C 0.007 175.301 175.900 -1.010 0.000 1.003 316 Y CA -1.225 55.995 58.100 -1.466 0.000 1.275 316 Y CB 0.355 37.173 38.460 -2.737 0.000 1.097 316 Y HN 0.414 nan 8.280 nan 0.000 0.514 317 D N 3.286 123.553 120.400 -0.221 0.000 2.380 317 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 317 D C 0.557 177.004 176.300 0.245 0.000 1.154 317 D CA -0.193 53.818 54.000 0.019 0.000 0.859 317 D CB 1.358 42.185 40.800 0.045 0.000 1.045 317 D HN 0.501 nan 8.370 nan 0.000 0.495 318 L N 4.429 125.824 121.223 0.288 0.000 2.395 318 L HA 0.236 4.576 4.340 -0.000 0.000 0.218 318 L C 1.943 178.920 176.870 0.180 0.000 1.130 318 L CA 1.508 56.539 54.840 0.318 0.000 0.826 318 L CB -0.425 41.803 42.059 0.281 0.000 0.941 318 L HN 0.545 nan 8.230 nan 0.000 0.451 319 G N -0.570 108.306 108.800 0.127 0.000 2.402 319 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 319 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 319 G C 1.359 176.284 174.900 0.042 0.000 1.162 319 G CA 0.515 45.652 45.100 0.062 0.000 0.777 319 G HN 0.438 nan 8.290 nan 0.000 0.539 320 N N 0.769 119.483 118.700 0.024 0.000 2.280 320 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 320 N C 0.185 175.755 175.510 0.100 0.000 1.109 320 N CA -0.071 52.978 53.050 -0.002 0.000 0.855 320 N CB 0.083 38.483 38.487 -0.146 0.000 0.974 320 N HN 0.150 nan 8.380 nan 0.000 0.482 321 N N 0.581 119.400 118.700 0.198 0.000 2.725 321 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 321 N C -0.702 175.005 175.510 0.328 0.000 1.031 321 N CA 0.833 54.060 53.050 0.295 0.000 0.720 321 N CB -0.919 37.688 38.487 0.200 0.000 0.930 321 N HN 0.310 nan 8.380 nan 0.000 0.543 322 A N -0.963 122.093 122.820 0.393 0.000 2.527 322 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 322 A C -0.320 177.482 177.584 0.363 0.000 1.117 322 A CA -0.497 51.766 52.037 0.376 0.000 0.723 322 A CB 2.102 21.310 19.000 0.346 0.000 1.313 322 A HN -0.005 nan 8.150 nan 0.000 0.411 323 V N 0.797 120.822 119.914 0.186 0.000 2.435 323 V HA 0.655 4.775 4.120 -0.000 0.000 0.290 323 V C 0.712 176.640 176.094 -0.276 0.000 1.030 323 V CA 0.173 62.346 62.300 -0.212 0.000 0.881 323 V CB 1.620 33.270 31.823 -0.288 0.000 0.983 323 V HN 1.219 nan 8.190 nan 0.000 0.445 324 G N 5.325 113.741 108.800 -0.639 0.000 2.416 324 G HA2 0.704 4.664 3.960 -0.000 0.000 0.324 324 G HA3 0.704 4.664 3.960 -0.000 0.000 0.324 324 G C -1.137 173.244 174.900 -0.866 0.000 1.194 324 G CA -0.496 43.879 45.100 -1.208 0.000 0.922 324 G HN 0.572 nan 8.290 nan 0.000 0.467 325 L N 1.166 121.981 121.223 -0.681 0.000 2.362 325 L HA 0.856 5.196 4.340 -0.000 0.000 0.271 325 L C 0.141 176.861 176.870 -0.250 0.000 1.002 325 L CA -0.955 53.633 54.840 -0.419 0.000 0.818 325 L CB 2.217 44.031 42.059 -0.407 0.000 1.298 325 L HN 0.684 nan 8.230 nan 0.000 0.420 326 A N 1.882 124.644 122.820 -0.097 0.000 2.594 326 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 326 A C -1.240 176.433 177.584 0.147 0.000 1.071 326 A CA -0.736 51.293 52.037 -0.013 0.000 0.685 326 A CB 1.846 20.643 19.000 -0.337 0.000 1.285 326 A HN 0.544 nan 8.150 nan 0.000 0.405 327 K N 0.995 121.478 120.400 0.138 0.000 2.489 327 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 327 K C 0.276 176.915 176.600 0.066 0.000 1.000 327 K CA 0.984 57.272 56.287 0.001 0.000 1.012 327 K CB 0.379 32.883 32.500 0.007 0.000 0.903 327 K HN 1.118 nan 8.250 nan 0.000 0.485 328 A N 4.914 127.734 122.820 0.001 0.000 2.279 328 A HA 0.510 4.830 4.320 -0.000 0.000 0.303 328 A C 0.309 177.944 177.584 0.085 0.000 1.108 328 A CA -0.742 51.377 52.037 0.137 0.000 0.830 328 A CB -0.057 19.050 19.000 0.179 0.000 1.106 328 A HN 0.863 nan 8.150 nan 0.000 0.493 329 I N 0.000 120.619 120.570 0.082 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 329 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494