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 3it8_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITLKYNYTVT LKDDGLYDGV FYDHYNDQLV TKISYNHETR HGNVNFRADW DATA SEQUENCE FNISRSPHTP GNDYNFNFWY SLMKETLEEI NKNDSTKTTS LSLITGCYET DATA SEQUENCE GLLFGSYGYV ETANGPLARY HTGDKRFTKM THKGFPKVGM LTVKNTLWKD DATA SEQUENCE VKAYLGGFEY MGCSLAILDY QKMAKGKIPK DTTPTVKVTG NELEDGNMTL DATA SEQUENCE EcTVNSFYPP DVITKWIESE HFKGEYKYVN GRYYPEWGRK SNYEPGEPGF DATA SEQUENCE PWNIKKDKDA NTYSLTDLVR TTSKMSSQPV cVVFHDTLEA QVYTcSEGc 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.045 176.117 -0.119 0.000 1.063 1 I CA 0.000 61.201 61.300 -0.166 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 2 T N 3.559 117.968 114.554 -0.240 0.000 2.933 2 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 2 T C -1.755 172.895 174.700 -0.084 0.000 1.092 2 T CA -0.461 61.582 62.100 -0.096 0.000 1.008 2 T CB 2.099 70.914 68.868 -0.089 0.000 1.102 2 T HN 0.605 nan 8.240 nan 0.000 0.469 3 L N 3.626 124.863 121.223 0.023 0.000 2.404 3 L HA 0.694 5.034 4.340 -0.000 0.000 0.272 3 L C -0.897 176.007 176.870 0.057 0.000 0.980 3 L CA -0.361 54.484 54.840 0.009 0.000 0.836 3 L CB 1.261 43.245 42.059 -0.126 0.000 1.238 3 L HN 0.533 nan 8.230 nan 0.000 0.408 4 K N 4.000 124.509 120.400 0.182 0.000 2.397 4 K HA 0.528 4.848 4.320 -0.000 0.000 0.253 4 K C -1.875 174.987 176.600 0.436 0.000 0.932 4 K CA -0.644 55.812 56.287 0.282 0.000 0.795 4 K CB 1.358 34.026 32.500 0.281 0.000 1.159 4 K HN 0.416 nan 8.250 nan 0.000 0.424 5 Y N 2.063 122.473 120.300 0.182 0.000 2.335 5 Y HA 0.351 4.901 4.550 -0.000 0.000 0.338 5 Y C -0.137 175.776 175.900 0.022 0.000 0.977 5 Y CA -1.518 56.623 58.100 0.068 0.000 1.114 5 Y CB 1.711 40.349 38.460 0.297 0.000 1.182 5 Y HN 0.565 nan 8.280 nan 0.000 0.463 6 N N 3.348 121.988 118.700 -0.101 0.000 2.491 6 N HA 0.241 4.981 4.740 -0.000 0.000 0.274 6 N C -2.085 173.404 175.510 -0.036 0.000 1.023 6 N CA -0.514 52.548 53.050 0.020 0.000 0.902 6 N CB 0.477 39.017 38.487 0.088 0.000 1.267 6 N HN 0.366 nan 8.380 nan 0.000 0.503 7 Y N 1.309 121.704 120.300 0.158 0.000 2.331 7 Y HA 0.466 5.015 4.550 -0.000 0.000 0.338 7 Y C 0.266 176.250 175.900 0.139 0.000 0.992 7 Y CA -0.445 57.781 58.100 0.210 0.000 1.121 7 Y CB 2.019 40.535 38.460 0.094 0.000 1.184 7 Y HN 0.255 nan 8.280 nan 0.000 0.469 8 T N 3.491 118.237 114.554 0.320 0.000 2.928 8 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 8 T C -0.951 173.900 174.700 0.252 0.000 1.000 8 T CA -0.800 61.446 62.100 0.243 0.000 0.989 8 T CB 0.925 69.925 68.868 0.220 0.000 1.005 8 T HN 0.481 nan 8.240 nan 0.000 0.442 9 V N 1.190 121.221 119.914 0.195 0.000 2.513 9 V HA 0.952 5.072 4.120 -0.000 0.000 0.299 9 V C -0.408 175.814 176.094 0.212 0.000 1.035 9 V CA -0.461 61.967 62.300 0.213 0.000 0.889 9 V CB 1.577 33.440 31.823 0.067 0.000 0.988 9 V HN 0.863 nan 8.190 nan 0.000 0.440 10 T N 4.674 119.374 114.554 0.242 0.000 2.907 10 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 10 T C 0.621 175.386 174.700 0.108 0.000 1.043 10 T CA -0.544 61.658 62.100 0.171 0.000 1.003 10 T CB 2.127 71.079 68.868 0.140 0.000 1.084 10 T HN 0.674 nan 8.240 nan 0.000 0.483 11 L N 0.772 121.985 121.223 -0.017 0.000 2.554 11 L HA 0.089 4.429 4.340 -0.000 0.000 0.226 11 L C 1.031 177.800 176.870 -0.168 0.000 1.137 11 L CA 0.567 55.246 54.840 -0.270 0.000 0.863 11 L CB -0.149 41.767 42.059 -0.238 0.000 0.985 11 L HN 0.654 nan 8.230 nan 0.000 0.451 12 K N 0.503 120.877 120.400 -0.042 0.000 2.104 12 K HA -0.281 4.039 4.320 -0.000 0.000 0.393 12 K C 0.629 177.204 176.600 -0.042 0.000 1.666 12 K CA 1.532 57.810 56.287 -0.015 0.000 0.850 12 K CB -0.896 31.604 32.500 0.001 0.000 1.151 12 K HN 0.486 nan 8.250 nan 0.000 0.823 13 D N 0.620 121.002 120.400 -0.030 0.000 1.409 13 D HA -0.053 4.587 4.640 -0.000 0.000 0.332 13 D C -0.064 176.203 176.300 -0.055 0.000 1.243 13 D CA 1.045 55.026 54.000 -0.032 0.000 1.026 13 D CB -0.173 40.614 40.800 -0.021 0.000 1.894 13 D HN 0.471 nan 8.370 nan 0.000 0.621 14 D N -1.198 119.171 120.400 -0.050 0.000 2.303 14 D HA 0.590 5.230 4.640 -0.000 0.000 0.236 14 D C 0.490 176.749 176.300 -0.068 0.000 1.068 14 D CA 0.285 54.250 54.000 -0.059 0.000 0.830 14 D CB 1.573 42.351 40.800 -0.036 0.000 1.109 14 D HN 0.636 nan 8.370 nan 0.000 0.496 15 G N 1.235 109.979 108.800 -0.095 0.000 1.894 15 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.076 15 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.076 15 G C -0.634 174.201 174.900 -0.110 0.000 0.954 15 G CA -0.765 44.288 45.100 -0.079 0.000 1.214 15 G HN 0.430 nan 8.290 nan 0.000 0.409 16 L N 0.396 121.574 121.223 -0.074 0.000 2.476 16 L HA 0.558 4.898 4.340 -0.000 0.000 0.255 16 L C -0.151 176.719 176.870 -0.001 0.000 1.218 16 L CA -0.481 54.380 54.840 0.036 0.000 0.819 16 L CB 0.123 42.129 42.059 -0.088 0.000 1.119 16 L HN 0.426 nan 8.230 nan 0.000 0.485 17 Y N -0.602 119.851 120.300 0.256 0.000 2.331 17 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 17 Y C 0.050 176.214 175.900 0.440 0.000 0.976 17 Y CA -0.722 57.523 58.100 0.242 0.000 1.137 17 Y CB 0.980 39.502 38.460 0.105 0.000 1.172 17 Y HN 0.431 nan 8.280 nan 0.000 0.478 18 D N 1.677 122.366 120.400 0.481 0.000 2.283 18 D HA 0.507 5.147 4.640 -0.000 0.000 0.248 18 D C -0.012 176.591 176.300 0.505 0.000 1.072 18 D CA 0.043 54.348 54.000 0.508 0.000 0.929 18 D CB 1.908 42.918 40.800 0.351 0.000 1.182 18 D HN 0.794 nan 8.370 nan 0.000 0.433 19 G N -0.437 108.656 108.800 0.488 0.000 2.687 19 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 19 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 19 G C -0.848 174.352 174.900 0.500 0.000 1.416 19 G CA -0.582 44.857 45.100 0.564 0.000 1.005 19 G HN 0.332 nan 8.290 nan 0.000 0.509 20 V N -0.425 119.739 119.914 0.417 0.000 3.078 20 V HA 0.904 5.023 4.120 -0.000 0.000 0.311 20 V C -1.331 174.890 176.094 0.212 0.000 1.138 20 V CA -1.377 61.026 62.300 0.172 0.000 1.007 20 V CB 1.907 33.685 31.823 -0.076 0.000 1.045 20 V HN 0.898 nan 8.190 nan 0.000 0.432 21 F N 2.351 122.114 119.950 -0.313 0.000 2.581 21 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 21 F C -1.846 173.506 175.800 -0.747 0.000 1.113 21 F CA -0.891 56.849 58.000 -0.432 0.000 0.935 21 F CB 1.937 40.733 39.000 -0.338 0.000 1.232 21 F HN 0.595 nan 8.300 nan 0.000 0.445 22 Y N 3.721 123.158 120.300 -1.439 0.000 2.425 22 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 22 Y C -0.858 174.174 175.900 -1.446 0.000 0.969 22 Y CA -0.957 56.453 58.100 -1.149 0.000 1.052 22 Y CB 1.743 39.874 38.460 -0.548 0.000 1.215 22 Y HN 0.493 nan 8.280 nan 0.000 0.451 23 D N 2.559 122.424 120.400 -0.893 0.000 2.440 23 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 23 D C -1.212 174.938 176.300 -0.250 0.000 1.084 23 D CA -0.310 53.423 54.000 -0.446 0.000 0.843 23 D CB 0.506 41.127 40.800 -0.298 0.000 1.097 23 D HN 0.611 nan 8.370 nan 0.000 0.531 24 H N 3.405 122.535 119.070 0.100 0.000 2.547 24 H HA 0.150 4.706 4.556 -0.000 0.000 0.342 24 H C -1.085 174.362 175.328 0.198 0.000 1.048 24 H CA -0.503 55.623 56.048 0.131 0.000 1.204 24 H CB 1.438 31.231 29.762 0.052 0.000 1.493 24 H HN 0.414 nan 8.280 nan 0.000 0.511 25 Y N 5.341 125.819 120.300 0.296 0.000 2.369 25 Y HA 0.119 4.669 4.550 -0.000 0.000 0.337 25 Y C 0.360 176.410 175.900 0.250 0.000 0.961 25 Y CA -0.543 57.710 58.100 0.254 0.000 1.186 25 Y CB -0.016 38.732 38.460 0.481 0.000 1.139 25 Y HN 0.780 nan 8.280 nan 0.000 0.494 26 N N 2.131 120.612 118.700 -0.365 0.000 1.191 26 N HA -0.304 4.436 4.740 -0.000 0.000 0.120 26 N C 0.133 175.607 175.510 -0.060 0.000 0.826 26 N CA 1.886 54.760 53.050 -0.293 0.000 0.876 26 N CB -0.876 37.430 38.487 -0.301 0.000 1.050 26 N HN 0.842 nan 8.380 nan 0.000 0.603 27 D N 0.677 121.093 120.400 0.026 0.000 2.342 27 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 27 D C -0.305 176.127 176.300 0.220 0.000 1.101 27 D CA 0.385 54.425 54.000 0.067 0.000 0.837 27 D CB -0.175 40.697 40.800 0.119 0.000 0.938 27 D HN 0.269 nan 8.370 nan 0.000 0.508 28 Q N 0.998 121.009 119.800 0.351 0.000 2.296 28 Q HA 0.261 4.601 4.340 -0.000 0.000 0.257 28 Q C -0.232 176.071 176.000 0.505 0.000 0.942 28 Q CA -0.916 55.169 55.803 0.470 0.000 0.939 28 Q CB 2.094 31.220 28.738 0.648 0.000 1.198 28 Q HN 0.254 nan 8.270 nan 0.000 0.429 29 L N 3.547 124.980 121.223 0.349 0.000 2.462 29 L HA 0.003 4.342 4.340 -0.000 0.000 0.272 29 L C 0.354 177.315 176.870 0.151 0.000 1.166 29 L CA 0.638 55.504 54.840 0.043 0.000 0.880 29 L CB 0.688 42.620 42.059 -0.211 0.000 1.142 29 L HN 0.496 nan 8.230 nan 0.000 0.473 30 V N 2.880 122.809 119.914 0.024 0.000 2.908 30 V HA 0.264 4.384 4.120 -0.000 0.000 0.240 30 V C 0.571 176.676 176.094 0.018 0.000 1.117 30 V CA 0.885 63.155 62.300 -0.049 0.000 1.133 30 V CB 0.424 32.132 31.823 -0.193 0.000 0.857 30 V HN 0.882 nan 8.190 nan 0.000 0.478 31 T N 0.730 115.269 114.554 -0.025 0.000 2.956 31 T HA 0.436 4.786 4.350 -0.000 0.000 0.312 31 T C -1.081 173.550 174.700 -0.116 0.000 1.151 31 T CA -0.559 61.538 62.100 -0.005 0.000 1.024 31 T CB 2.721 71.547 68.868 -0.070 0.000 1.140 31 T HN 0.210 nan 8.240 nan 0.000 0.473 32 K N 3.114 123.497 120.400 -0.028 0.000 2.397 32 K HA 0.771 5.091 4.320 -0.000 0.000 0.253 32 K C -1.573 174.908 176.600 -0.198 0.000 0.932 32 K CA -0.728 55.446 56.287 -0.189 0.000 0.795 32 K CB 1.270 33.734 32.500 -0.060 0.000 1.159 32 K HN 0.563 nan 8.250 nan 0.000 0.424 33 I N 2.625 123.004 120.570 -0.318 0.000 2.582 33 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 33 I C -0.855 174.957 176.117 -0.509 0.000 1.066 33 I CA -0.675 60.371 61.300 -0.422 0.000 1.053 33 I CB 2.433 40.096 38.000 -0.563 0.000 1.241 33 I HN 0.753 nan 8.210 nan 0.000 0.421 34 S N 3.928 119.348 115.700 -0.466 0.000 2.569 34 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 34 S C -1.098 173.369 174.600 -0.221 0.000 1.111 34 S CA -0.776 57.272 58.200 -0.255 0.000 0.887 34 S CB 1.658 64.797 63.200 -0.101 0.000 1.095 34 S HN 0.486 nan 8.310 nan 0.000 0.476 35 Y N 3.081 123.304 120.300 -0.128 0.000 2.436 35 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 35 Y C 0.385 176.123 175.900 -0.270 0.000 1.049 35 Y CA -0.336 57.634 58.100 -0.217 0.000 1.294 35 Y CB 0.451 38.589 38.460 -0.538 0.000 1.179 35 Y HN 0.836 nan 8.280 nan 0.000 0.520 36 N N 5.492 123.768 118.700 -0.707 0.000 2.406 36 N HA -0.007 4.733 4.740 -0.000 0.000 0.251 36 N C 0.723 175.767 175.510 -0.777 0.000 1.069 36 N CA 0.144 52.880 53.050 -0.523 0.000 0.947 36 N CB 0.229 38.525 38.487 -0.319 0.000 1.111 36 N HN 0.835 nan 8.380 nan 0.000 0.497 37 H N 2.182 121.070 119.070 -0.304 0.000 2.457 37 H HA -0.093 4.463 4.556 -0.000 0.000 0.294 37 H C 1.132 176.385 175.328 -0.124 0.000 1.064 37 H CA 0.996 56.960 56.048 -0.140 0.000 1.330 37 H CB 0.629 30.417 29.762 0.044 0.000 1.395 37 H HN 0.712 nan 8.280 nan 0.000 0.541 38 E N 0.274 120.447 120.200 -0.046 0.000 2.028 38 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 38 E C 1.741 178.258 176.600 -0.139 0.000 0.984 38 E CA 1.338 57.703 56.400 -0.059 0.000 0.800 38 E CB 0.315 29.980 29.700 -0.058 0.000 0.758 38 E HN 0.222 nan 8.360 nan 0.000 0.448 39 T N 0.154 114.552 114.554 -0.260 0.000 2.942 39 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 39 T C 0.345 174.787 174.700 -0.430 0.000 1.062 39 T CA 0.531 62.390 62.100 -0.402 0.000 1.139 39 T CB 0.108 68.592 68.868 -0.640 0.000 0.883 39 T HN 0.127 nan 8.240 nan 0.000 0.468 40 R N 1.396 121.626 120.500 -0.450 0.000 3.644 40 R HA -0.110 4.230 4.340 -0.000 0.000 0.308 40 R C -0.116 176.096 176.300 -0.147 0.000 1.161 40 R CA 0.871 56.795 56.100 -0.293 0.000 0.819 40 R CB -2.969 27.329 30.300 -0.004 0.000 1.363 40 R HN 0.917 nan 8.270 nan 0.000 0.479 41 H N -4.398 114.434 119.070 -0.396 0.000 2.981 41 H HA 0.618 5.174 4.556 -0.000 0.000 0.327 41 H C 0.124 175.349 175.328 -0.171 0.000 1.342 41 H CA -0.700 55.301 56.048 -0.079 0.000 1.123 41 H CB 1.197 30.961 29.762 0.002 0.000 1.851 41 H HN 0.104 nan 8.280 nan 0.000 0.531 42 G N 0.331 109.257 108.800 0.210 0.000 2.572 42 G HA2 0.307 4.267 3.960 -0.000 0.000 0.261 42 G HA3 0.307 4.267 3.960 -0.000 0.000 0.261 42 G C -0.765 174.003 174.900 -0.220 0.000 1.197 42 G CA -0.640 44.390 45.100 -0.117 0.000 0.870 42 G HN 0.655 nan 8.290 nan 0.000 0.548 43 N N -0.823 117.709 118.700 -0.281 0.000 2.235 43 N HA 0.282 5.021 4.740 -0.000 0.000 0.293 43 N C -0.863 174.518 175.510 -0.216 0.000 1.083 43 N CA -0.500 52.436 53.050 -0.191 0.000 0.801 43 N CB 2.458 40.884 38.487 -0.103 0.000 1.559 43 N HN 0.196 nan 8.380 nan 0.000 0.472 44 V N 2.988 122.808 119.914 -0.156 0.000 2.427 44 V HA 0.136 4.256 4.120 -0.000 0.000 0.268 44 V C 1.122 177.167 176.094 -0.082 0.000 1.046 44 V CA -0.200 62.027 62.300 -0.122 0.000 0.970 44 V CB 0.325 32.100 31.823 -0.080 0.000 1.001 44 V HN 0.553 nan 8.190 nan 0.000 0.476 45 N N 3.517 122.182 118.700 -0.058 0.000 2.402 45 N HA 0.118 4.858 4.740 -0.000 0.000 0.174 45 N C -0.089 175.474 175.510 0.088 0.000 1.027 45 N CA 0.653 53.705 53.050 0.003 0.000 0.891 45 N CB 0.584 39.077 38.487 0.009 0.000 1.016 45 N HN 0.601 nan 8.380 nan 0.000 0.439 46 F N 0.484 120.391 119.950 -0.072 0.000 2.591 46 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 46 F C -1.153 174.610 175.800 -0.061 0.000 1.098 46 F CA -1.103 56.867 58.000 -0.051 0.000 0.937 46 F CB 1.826 40.806 39.000 -0.034 0.000 1.250 46 F HN -0.319 nan 8.300 nan 0.000 0.447 47 R N 4.025 123.979 120.500 -0.910 0.000 2.512 47 R HA 0.697 5.037 4.340 -0.000 0.000 0.291 47 R C -1.556 174.278 176.300 -0.777 0.000 1.097 47 R CA -0.353 55.431 56.100 -0.526 0.000 0.940 47 R CB 1.374 31.515 30.300 -0.265 0.000 1.198 47 R HN 0.859 nan 8.270 nan 0.000 0.429 48 A N 3.106 125.657 122.820 -0.449 0.000 2.540 48 A HA 0.060 4.380 4.320 -0.000 0.000 0.239 48 A C 0.816 178.173 177.584 -0.379 0.000 1.061 48 A CA 0.487 52.297 52.037 -0.380 0.000 0.758 48 A CB 0.156 18.802 19.000 -0.589 0.000 0.991 48 A HN 0.945 nan 8.150 nan 0.000 0.502 49 D N 2.563 122.851 120.400 -0.187 0.000 2.218 49 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 49 D C 1.345 177.667 176.300 0.037 0.000 0.976 49 D CA 1.651 55.617 54.000 -0.058 0.000 0.853 49 D CB -0.312 40.517 40.800 0.048 0.000 0.939 49 D HN 0.925 nan 8.370 nan 0.000 0.481 50 W N -0.011 121.347 121.300 0.096 0.000 3.047 50 W HA 0.264 4.923 4.660 -0.000 0.000 0.250 50 W C -0.182 176.411 176.519 0.125 0.000 1.314 50 W CA -0.904 56.499 57.345 0.098 0.000 1.540 50 W CB -0.823 28.708 29.460 0.117 0.000 1.127 50 W HN -0.272 nan 8.180 nan 0.000 0.679 51 F N 4.471 124.180 119.950 -0.400 0.000 2.350 51 F HA 0.327 4.854 4.527 -0.000 0.000 0.365 51 F C 0.092 175.752 175.800 -0.232 0.000 1.122 51 F CA -1.323 56.441 58.000 -0.395 0.000 1.139 51 F CB 0.283 38.835 39.000 -0.747 0.000 1.220 51 F HN -0.236 nan 8.300 nan 0.000 0.499 52 N N 7.415 125.767 118.700 -0.580 0.000 2.558 52 N HA 0.042 4.782 4.740 -0.000 0.000 0.233 52 N C 1.217 176.238 175.510 -0.815 0.000 1.038 52 N CA 0.015 52.770 53.050 -0.492 0.000 0.934 52 N CB 0.585 38.905 38.487 -0.279 0.000 1.175 52 N HN 0.960 nan 8.380 nan 0.000 0.512 53 I N 2.626 122.736 120.570 -0.766 0.000 2.657 53 I HA -0.252 3.917 4.170 -0.000 0.000 0.261 53 I C 1.387 177.266 176.117 -0.397 0.000 1.212 53 I CA 0.933 61.838 61.300 -0.657 0.000 1.453 53 I CB 0.242 38.119 38.000 -0.205 0.000 1.092 53 I HN 0.444 nan 8.210 nan 0.000 0.452 54 S N 0.213 115.725 115.700 -0.314 0.000 2.461 54 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 54 S C 1.681 176.158 174.600 -0.205 0.000 1.005 54 S CA 0.553 58.626 58.200 -0.210 0.000 0.942 54 S CB -0.121 62.983 63.200 -0.160 0.000 0.776 54 S HN 0.456 nan 8.310 nan 0.000 0.514 55 R N 0.740 121.079 120.500 -0.268 0.000 2.334 55 R HA 0.219 4.559 4.340 -0.000 0.000 0.220 55 R C 0.293 176.482 176.300 -0.186 0.000 0.917 55 R CA 0.094 56.073 56.100 -0.202 0.000 1.073 55 R CB 0.226 30.412 30.300 -0.189 0.000 1.056 55 R HN 0.073 nan 8.270 nan 0.000 0.506 56 S N 0.963 116.529 115.700 -0.223 0.000 2.060 56 S HA 0.274 4.744 4.470 -0.000 0.000 0.156 56 S C -2.036 172.543 174.600 -0.035 0.000 1.690 56 S CA -1.692 56.457 58.200 -0.085 0.000 1.238 56 S CB 0.805 63.950 63.200 -0.092 0.000 1.150 56 S HN -0.068 nan 8.310 nan 0.000 0.437 57 P HA -0.142 nan 4.420 nan 0.000 0.218 57 P C 0.653 177.787 177.300 -0.276 0.000 1.146 57 P CA 1.253 64.214 63.100 -0.232 0.000 0.820 57 P CB 0.006 31.496 31.700 -0.349 0.000 0.778 58 H N -2.819 116.333 119.070 0.137 0.000 2.529 58 H HA 0.212 4.767 4.556 -0.000 0.000 0.277 58 H C 0.156 175.673 175.328 0.315 0.000 1.004 58 H CA 0.423 56.595 56.048 0.206 0.000 1.167 58 H CB -0.185 29.699 29.762 0.203 0.000 1.445 58 H HN 0.059 nan 8.280 nan 0.000 0.554 59 T N 3.921 118.675 114.554 0.333 0.000 2.780 59 T HA 0.194 4.544 4.350 -0.000 0.000 0.294 59 T C -2.184 172.538 174.700 0.037 0.000 0.949 59 T CA -1.248 61.051 62.100 0.332 0.000 1.074 59 T CB 1.434 70.490 68.868 0.313 0.000 0.910 59 T HN 0.076 nan 8.240 nan 0.000 0.501 60 P HA 0.127 nan 4.420 nan 0.000 0.264 60 P C 0.517 177.649 177.300 -0.279 0.000 1.179 60 P CA 0.098 63.112 63.100 -0.144 0.000 0.763 60 P CB 0.359 31.969 31.700 -0.150 0.000 0.806 61 G N 1.702 110.390 108.800 -0.187 0.000 2.543 61 G HA2 0.242 4.202 3.960 -0.000 0.000 0.290 61 G HA3 0.242 4.202 3.960 -0.000 0.000 0.290 61 G C -0.312 174.487 174.900 -0.168 0.000 1.310 61 G CA -0.644 44.352 45.100 -0.175 0.000 1.025 61 G HN 0.609 nan 8.290 nan 0.000 0.502 62 N N 0.296 118.926 118.700 -0.118 0.000 2.738 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 62 N C -0.604 174.881 175.510 -0.041 0.000 1.047 62 N CA 1.062 54.065 53.050 -0.079 0.000 0.707 62 N CB -1.269 37.167 38.487 -0.085 0.000 0.937 62 N HN 0.690 nan 8.380 nan 0.000 0.545 63 D N -0.638 119.737 120.400 -0.041 0.000 2.802 63 D HA -0.259 4.381 4.640 -0.000 0.000 0.229 63 D C -0.196 176.215 176.300 0.185 0.000 1.203 63 D CA 1.116 55.166 54.000 0.084 0.000 0.712 63 D CB -1.269 39.550 40.800 0.031 0.000 0.973 63 D HN 0.638 nan 8.370 nan 0.000 0.407 64 Y N -1.474 118.703 120.300 -0.205 0.000 3.491 64 Y HA -0.377 4.173 4.550 0.000 0.000 0.215 64 Y C 0.950 176.806 175.900 -0.073 0.000 1.219 64 Y CA 0.862 58.798 58.100 -0.272 0.000 1.485 64 Y CB -2.851 35.114 38.460 -0.826 0.000 1.450 64 Y HN 0.513 nan 8.280 nan 0.000 0.603 65 N N -2.636 116.058 118.700 -0.010 0.000 2.721 65 N HA -0.305 4.435 4.740 -0.000 0.000 0.249 65 N C 0.918 176.556 175.510 0.213 0.000 1.072 65 N CA 0.612 53.611 53.050 -0.085 0.000 0.710 65 N CB -1.148 37.026 38.487 -0.522 0.000 0.993 65 N HN 0.574 nan 8.380 nan 0.000 0.547 66 F N 1.344 121.380 119.950 0.144 0.000 2.075 66 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 66 F C 2.025 177.979 175.800 0.256 0.000 1.113 66 F CA 1.693 59.838 58.000 0.242 0.000 1.218 66 F CB -0.072 38.985 39.000 0.094 0.000 0.984 66 F HN 0.160 nan 8.300 nan 0.000 0.472 67 N N 0.323 119.193 118.700 0.284 0.000 2.104 67 N HA -0.261 4.478 4.740 -0.000 0.000 0.190 67 N C 1.881 177.426 175.510 0.058 0.000 1.024 67 N CA 1.746 54.918 53.050 0.203 0.000 0.853 67 N CB -1.172 37.452 38.487 0.228 0.000 1.008 67 N HN 0.445 nan 8.380 nan 0.000 0.424 68 F N 0.480 120.359 119.950 -0.119 0.000 2.046 68 F HA -0.193 4.335 4.527 0.000 0.000 0.297 68 F C 2.114 177.717 175.800 -0.328 0.000 1.123 68 F CA 1.591 59.434 58.000 -0.263 0.000 1.199 68 F CB -0.675 38.066 39.000 -0.432 0.000 0.972 68 F HN 0.020 nan 8.300 nan 0.000 0.474 69 W N -1.068 120.101 121.300 -0.219 0.000 2.355 69 W HA -0.214 4.445 4.660 -0.000 0.000 0.309 69 W C 2.528 178.768 176.519 -0.466 0.000 1.206 69 W CA 1.460 58.549 57.345 -0.427 0.000 1.284 69 W CB -1.165 28.001 29.460 -0.491 0.000 1.145 69 W HN 0.233 nan 8.180 nan 0.000 0.502 70 Y N 1.084 121.148 120.300 -0.394 0.000 2.081 70 Y HA -0.388 4.162 4.550 -0.000 0.000 0.280 70 Y C 2.736 178.415 175.900 -0.368 0.000 1.163 70 Y CA 2.391 60.206 58.100 -0.475 0.000 1.135 70 Y CB -1.148 36.891 38.460 -0.702 0.000 0.970 70 Y HN -0.103 nan 8.280 nan 0.000 0.498 71 S N -0.347 115.111 115.700 -0.403 0.000 2.356 71 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 71 S C 2.023 176.339 174.600 -0.473 0.000 1.032 71 S CA 1.502 59.440 58.200 -0.436 0.000 1.005 71 S CB -0.856 62.210 63.200 -0.223 0.000 0.867 71 S HN 0.477 nan 8.310 nan 0.000 0.449 72 L N 1.202 122.117 121.223 -0.513 0.000 2.141 72 L HA 0.171 4.511 4.340 -0.000 0.000 0.209 72 L C 2.249 178.944 176.870 -0.292 0.000 1.094 72 L CA 1.753 56.328 54.840 -0.442 0.000 0.763 72 L CB -0.623 41.031 42.059 -0.674 0.000 0.908 72 L HN 0.407 nan 8.230 nan 0.000 0.437 73 M N -1.103 118.330 119.600 -0.279 0.000 2.288 73 M HA -0.155 4.325 4.480 -0.000 0.000 0.266 73 M C 2.232 178.345 176.300 -0.311 0.000 1.072 73 M CA 1.309 56.487 55.300 -0.203 0.000 1.132 73 M CB -0.286 32.233 32.600 -0.135 0.000 1.386 73 M HN 0.201 nan 8.290 nan 0.000 0.432 74 K N 0.944 121.029 120.400 -0.525 0.000 2.026 74 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 74 K C 1.876 178.165 176.600 -0.518 0.000 1.048 74 K CA 1.619 57.504 56.287 -0.670 0.000 0.929 74 K CB -0.082 31.864 32.500 -0.922 0.000 0.713 74 K HN 0.309 nan 8.250 nan 0.000 0.439 75 E N -0.255 119.712 120.200 -0.389 0.000 2.058 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 75 E C 1.616 178.103 176.600 -0.190 0.000 0.997 75 E CA 1.882 58.124 56.400 -0.263 0.000 0.801 75 E CB -0.014 29.562 29.700 -0.208 0.000 0.746 75 E HN 0.328 nan 8.360 nan 0.000 0.450 76 T N 1.661 116.117 114.554 -0.164 0.000 2.788 76 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 76 T C 1.739 176.391 174.700 -0.081 0.000 1.044 76 T CA 1.108 63.150 62.100 -0.097 0.000 1.139 76 T CB -0.244 68.579 68.868 -0.075 0.000 0.867 76 T HN 0.113 nan 8.240 nan 0.000 0.454 77 L N 1.397 122.555 121.223 -0.108 0.000 2.093 77 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 77 L C 2.223 179.089 176.870 -0.007 0.000 1.085 77 L CA 1.683 56.503 54.840 -0.033 0.000 0.755 77 L CB -0.744 41.320 42.059 0.007 0.000 0.904 77 L HN 0.257 nan 8.230 nan 0.000 0.435 78 E N -0.670 119.475 120.200 -0.093 0.000 2.051 78 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 78 E C 1.968 178.561 176.600 -0.011 0.000 0.991 78 E CA 1.307 57.686 56.400 -0.035 0.000 0.799 78 E CB -0.081 29.548 29.700 -0.118 0.000 0.748 78 E HN 0.514 nan 8.360 nan 0.000 0.449 79 E N 0.749 120.928 120.200 -0.035 0.000 2.077 79 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 79 E C 2.210 178.809 176.600 -0.001 0.000 0.989 79 E CA 0.787 57.176 56.400 -0.019 0.000 0.800 79 E CB -0.271 29.413 29.700 -0.026 0.000 0.746 79 E HN 0.369 nan 8.360 nan 0.000 0.452 80 I N 1.787 122.359 120.570 0.003 0.000 2.335 80 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 80 I C 1.587 177.718 176.117 0.025 0.000 1.129 80 I CA 0.833 62.143 61.300 0.017 0.000 1.402 80 I CB -0.257 37.757 38.000 0.022 0.000 1.069 80 I HN 0.016 nan 8.210 nan 0.000 0.424 81 N N 0.747 119.468 118.700 0.035 0.000 2.467 81 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 81 N C 1.518 177.046 175.510 0.030 0.000 1.106 81 N CA 0.585 53.660 53.050 0.041 0.000 0.892 81 N CB 0.055 38.583 38.487 0.068 0.000 0.969 81 N HN 0.407 nan 8.380 nan 0.000 0.454 82 K N 0.510 120.923 120.400 0.021 0.000 2.057 82 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 82 K C 0.637 177.243 176.600 0.010 0.000 1.050 82 K CA 0.475 56.770 56.287 0.014 0.000 0.935 82 K CB -0.066 32.439 32.500 0.008 0.000 0.715 82 K HN 0.018 nan 8.250 nan 0.000 0.439 83 N N 2.353 121.057 118.700 0.007 0.000 2.402 83 N HA -0.081 4.659 4.740 -0.000 0.000 0.259 83 N C 0.054 175.568 175.510 0.007 0.000 1.167 83 N CA 0.344 53.396 53.050 0.003 0.000 0.949 83 N CB 0.616 39.102 38.487 -0.002 0.000 1.212 83 N HN 0.068 nan 8.380 nan 0.000 0.493 84 D N 1.632 122.037 120.400 0.007 0.000 2.393 84 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 84 D C 0.667 176.972 176.300 0.008 0.000 0.974 84 D CA 0.781 54.787 54.000 0.009 0.000 0.931 84 D CB 0.333 41.137 40.800 0.008 0.000 0.889 84 D HN 0.628 nan 8.370 nan 0.000 0.512 85 S N -1.963 113.740 115.700 0.005 0.000 2.575 85 S HA 0.060 4.530 4.470 -0.000 0.000 0.215 85 S C 1.339 175.942 174.600 0.005 0.000 0.966 85 S CA 0.040 58.242 58.200 0.003 0.000 0.911 85 S CB 0.684 63.883 63.200 -0.002 0.000 0.780 85 S HN 0.031 nan 8.310 nan 0.000 0.514 86 T N 0.513 115.072 114.554 0.010 0.000 2.964 86 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 86 T C 0.311 175.025 174.700 0.023 0.000 0.982 86 T CA -0.494 61.614 62.100 0.015 0.000 0.959 86 T CB -0.028 68.850 68.868 0.016 0.000 1.141 86 T HN 0.434 nan 8.240 nan 0.000 0.494 87 K N 2.934 123.348 120.400 0.023 0.000 2.454 87 K HA -0.092 4.228 4.320 -0.000 0.000 0.261 87 K C -0.971 175.648 176.600 0.033 0.000 1.053 87 K CA 0.855 57.159 56.287 0.029 0.000 1.159 87 K CB -0.008 32.506 32.500 0.024 0.000 0.786 87 K HN 0.156 nan 8.250 nan 0.000 0.485 88 T N 3.398 117.978 114.554 0.043 0.000 2.906 88 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 88 T C 0.882 175.613 174.700 0.052 0.000 1.061 88 T CA -0.795 61.333 62.100 0.047 0.000 1.000 88 T CB 1.849 70.748 68.868 0.053 0.000 1.103 88 T HN 0.585 nan 8.240 nan 0.000 0.486 89 T N 1.663 116.246 114.554 0.048 0.000 2.777 89 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 89 T C 1.063 175.804 174.700 0.069 0.000 1.040 89 T CA 1.051 63.177 62.100 0.044 0.000 1.141 89 T CB -0.067 68.826 68.868 0.042 0.000 0.868 89 T HN 0.785 nan 8.240 nan 0.000 0.444 90 S N -0.446 115.304 115.700 0.083 0.000 2.671 90 S HA 0.736 5.206 4.470 -0.000 0.000 0.277 90 S C -1.784 172.874 174.600 0.097 0.000 1.165 90 S CA -1.106 57.157 58.200 0.106 0.000 0.822 90 S CB 2.061 65.328 63.200 0.112 0.000 1.150 90 S HN 0.113 nan 8.310 nan 0.000 0.479 91 L N 0.827 122.110 121.223 0.101 0.000 2.431 91 L HA 0.839 5.179 4.340 -0.000 0.000 0.266 91 L C -1.100 175.827 176.870 0.096 0.000 0.978 91 L CA 0.068 54.956 54.840 0.080 0.000 0.822 91 L CB 2.175 44.261 42.059 0.045 0.000 1.310 91 L HN 0.925 nan 8.230 nan 0.000 0.409 92 S N 3.927 119.685 115.700 0.097 0.000 2.536 92 S HA 0.708 5.178 4.470 -0.000 0.000 0.287 92 S C -1.447 173.195 174.600 0.071 0.000 1.101 92 S CA -0.444 57.823 58.200 0.111 0.000 0.950 92 S CB 1.858 65.137 63.200 0.131 0.000 1.056 92 S HN 0.568 nan 8.310 nan 0.000 0.481 93 L N 4.384 125.648 121.223 0.068 0.000 2.295 93 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 93 L C -1.429 175.463 176.870 0.036 0.000 1.018 93 L CA -0.356 54.472 54.840 -0.020 0.000 0.841 93 L CB 0.337 42.257 42.059 -0.232 0.000 1.218 93 L HN 0.487 nan 8.230 nan 0.000 0.424 94 I N 4.363 124.846 120.570 -0.145 0.000 2.312 94 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 94 I C 0.293 176.388 176.117 -0.036 0.000 1.008 94 I CA -0.130 61.062 61.300 -0.180 0.000 1.226 94 I CB 0.958 38.566 38.000 -0.653 0.000 1.371 94 I HN 0.594 nan 8.210 nan 0.000 0.468 95 T N 3.726 118.417 114.554 0.228 0.000 2.923 95 T HA 0.862 5.212 4.350 -0.000 0.000 0.311 95 T C -0.394 174.313 174.700 0.011 0.000 1.183 95 T CA -0.170 62.032 62.100 0.171 0.000 1.020 95 T CB 1.980 70.978 68.868 0.217 0.000 1.165 95 T HN 1.027 nan 8.240 nan 0.000 0.482 96 G N 0.743 109.130 108.800 -0.688 0.000 2.323 96 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 96 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 96 G C -0.763 173.550 174.900 -0.978 0.000 1.278 96 G CA 0.082 44.785 45.100 -0.662 0.000 0.860 96 G HN 1.680 nan 8.290 nan 0.000 0.504 97 C N -1.883 117.162 119.300 -0.425 0.000 3.340 97 C HA 1.043 5.503 4.460 -0.000 0.000 0.333 97 C C -1.299 173.760 174.990 0.115 0.000 1.464 97 C CA -0.828 58.062 59.018 -0.212 0.000 1.337 97 C CB 0.864 28.404 27.740 -0.333 0.000 1.740 97 C HN 2.155 nan 8.230 nan 0.000 0.450 98 Y N -1.791 118.520 120.300 0.019 0.000 2.624 98 Y HA 0.781 5.331 4.550 0.000 0.000 0.334 98 Y C -0.979 174.949 175.900 0.047 0.000 1.155 98 Y CA -0.902 57.217 58.100 0.031 0.000 1.046 98 Y CB 1.145 39.641 38.460 0.059 0.000 1.316 98 Y HN 0.812 nan 8.280 nan 0.000 0.457 99 E N 1.710 121.997 120.200 0.146 0.000 3.132 99 E HA 0.266 4.615 4.350 -0.000 0.000 0.241 99 E C -1.324 175.341 176.600 0.109 0.000 1.196 99 E CA -0.561 55.898 56.400 0.099 0.000 0.869 99 E CB 1.290 31.001 29.700 0.018 0.000 1.387 99 E HN 0.718 nan 8.360 nan 0.000 0.393 100 T N 1.696 116.370 114.554 0.201 0.000 2.891 100 T HA 0.403 4.753 4.350 -0.000 0.000 0.315 100 T C 0.740 175.481 174.700 0.068 0.000 1.054 100 T CA 0.297 62.426 62.100 0.049 0.000 0.958 100 T CB 0.975 69.844 68.868 0.001 0.000 1.008 100 T HN 0.715 nan 8.240 nan 0.000 0.521 101 G N 3.068 111.879 108.800 0.018 0.000 2.583 101 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 101 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 101 G C 0.873 175.868 174.900 0.159 0.000 1.203 101 G CA 0.302 45.456 45.100 0.091 0.000 0.987 101 G HN 0.605 nan 8.290 nan 0.000 0.554 102 L N 0.835 122.221 121.223 0.271 0.000 2.240 102 L HA 0.231 4.571 4.340 -0.000 0.000 0.211 102 L C 1.591 178.624 176.870 0.271 0.000 1.106 102 L CA 0.191 55.197 54.840 0.277 0.000 0.793 102 L CB -0.485 41.802 42.059 0.381 0.000 0.927 102 L HN 0.300 nan 8.230 nan 0.000 0.446 103 L N 0.571 121.864 121.223 0.117 0.000 2.452 103 L HA 0.196 4.536 4.340 -0.000 0.000 0.267 103 L C -0.549 176.474 176.870 0.256 0.000 1.188 103 L CA 0.005 54.864 54.840 0.032 0.000 0.821 103 L CB 0.353 42.289 42.059 -0.205 0.000 1.102 103 L HN -0.017 nan 8.230 nan 0.000 0.470 104 F N -0.329 119.577 119.950 -0.073 0.000 2.672 104 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 104 F C -0.398 175.002 175.800 -0.667 0.000 1.113 104 F CA -0.562 57.176 58.000 -0.437 0.000 0.996 104 F CB 1.310 40.148 39.000 -0.270 0.000 1.286 104 F HN 0.588 nan 8.300 nan 0.000 0.441 105 G N 0.691 108.739 108.800 -1.253 0.000 2.430 105 G HA2 0.649 4.609 3.960 -0.000 0.000 0.300 105 G HA3 0.649 4.609 3.960 -0.000 0.000 0.300 105 G C -1.928 172.667 174.900 -0.508 0.000 1.330 105 G CA -0.393 44.289 45.100 -0.697 0.000 0.813 105 G HN 1.520 nan 8.290 nan 0.000 0.487 106 S N -1.388 114.237 115.700 -0.125 0.000 2.627 106 S HA 0.918 5.388 4.470 -0.000 0.000 0.283 106 S C -1.070 173.589 174.600 0.099 0.000 1.127 106 S CA -0.693 57.432 58.200 -0.125 0.000 0.863 106 S CB 2.007 65.068 63.200 -0.232 0.000 1.121 106 S HN 2.020 nan 8.310 nan 0.000 0.479 107 Y N -2.276 118.116 120.300 0.153 0.000 2.625 107 Y HA 0.896 5.446 4.550 0.000 0.000 0.338 107 Y C -0.416 175.614 175.900 0.216 0.000 1.123 107 Y CA -0.934 57.305 58.100 0.232 0.000 1.046 107 Y CB 1.086 39.750 38.460 0.340 0.000 1.299 107 Y HN 1.179 nan 8.280 nan 0.000 0.464 108 G N 1.516 110.591 108.800 0.459 0.000 2.152 108 G HA2 0.492 4.452 3.960 -0.000 0.000 0.290 108 G HA3 0.492 4.452 3.960 -0.000 0.000 0.290 108 G C -2.189 172.955 174.900 0.407 0.000 1.307 108 G CA -0.674 44.611 45.100 0.308 0.000 1.289 108 G HN 1.078 nan 8.290 nan 0.000 0.612 109 Y N -0.305 120.192 120.300 0.327 0.000 2.615 109 Y HA 0.827 5.377 4.550 -0.000 0.000 0.341 109 Y C -1.240 174.805 175.900 0.242 0.000 1.089 109 Y CA -1.883 56.396 58.100 0.299 0.000 1.049 109 Y CB 1.632 40.231 38.460 0.232 0.000 1.296 109 Y HN 0.290 nan 8.280 nan 0.000 0.470 110 V N 2.548 122.688 119.914 0.377 0.000 2.384 110 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 110 V C -0.586 175.647 176.094 0.230 0.000 1.020 110 V CA -0.661 61.742 62.300 0.172 0.000 0.850 110 V CB 1.080 32.882 31.823 -0.036 0.000 0.987 110 V HN 0.875 nan 8.190 nan 0.000 0.436 111 E N 2.869 123.214 120.200 0.243 0.000 2.281 111 E HA 0.757 5.107 4.350 -0.000 0.000 0.262 111 E C -0.915 175.771 176.600 0.143 0.000 0.933 111 E CA -0.772 55.767 56.400 0.232 0.000 0.809 111 E CB 2.357 32.273 29.700 0.360 0.000 1.242 111 E HN 0.400 nan 8.360 nan 0.000 0.418 112 T N -0.113 114.512 114.554 0.118 0.000 2.940 112 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 112 T C 0.858 175.614 174.700 0.093 0.000 1.045 112 T CA 0.018 62.172 62.100 0.090 0.000 1.018 112 T CB 1.480 70.387 68.868 0.066 0.000 1.151 112 T HN 0.626 nan 8.240 nan 0.000 0.529 113 A N 1.325 124.193 122.820 0.080 0.000 2.070 113 A HA -0.071 4.248 4.320 -0.000 0.000 0.220 113 A C 1.802 179.425 177.584 0.064 0.000 1.159 113 A CA 1.319 53.400 52.037 0.073 0.000 0.656 113 A CB -0.393 18.644 19.000 0.062 0.000 0.800 113 A HN 0.726 nan 8.150 nan 0.000 0.453 114 N N -0.409 118.326 118.700 0.058 0.000 2.412 114 N HA 0.255 4.995 4.740 -0.000 0.000 0.184 114 N C 0.828 176.369 175.510 0.053 0.000 1.101 114 N CA 1.094 54.173 53.050 0.048 0.000 0.881 114 N CB 0.448 38.957 38.487 0.036 0.000 0.969 114 N HN 0.613 nan 8.380 nan 0.000 0.459 115 G N 1.031 109.875 108.800 0.073 0.000 2.347 115 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.477 115 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.477 115 G C -3.118 171.827 174.900 0.075 0.000 1.349 115 G CA -1.110 44.041 45.100 0.085 0.000 1.000 115 G HN -0.135 nan 8.290 nan 0.000 0.605 116 P HA 0.159 nan 4.420 nan 0.000 0.263 116 P C 0.323 177.605 177.300 -0.030 0.000 1.175 116 P CA 0.161 63.228 63.100 -0.055 0.000 0.761 116 P CB 1.415 32.831 31.700 -0.473 0.000 0.794 117 L N 3.768 125.001 121.223 0.018 0.000 2.783 117 L HA 0.563 4.903 4.340 -0.000 0.000 0.174 117 L C 0.416 177.268 176.870 -0.031 0.000 1.235 117 L CA 1.060 55.908 54.840 0.013 0.000 0.862 117 L CB -0.580 41.483 42.059 0.007 0.000 1.249 117 L HN 0.506 nan 8.230 nan 0.000 0.518 118 A N -0.164 122.590 122.820 -0.109 0.000 2.449 118 A HA 0.700 5.020 4.320 -0.000 0.000 0.302 118 A C -0.969 176.718 177.584 0.172 0.000 1.048 118 A CA -0.559 51.365 52.037 -0.188 0.000 0.708 118 A CB 1.252 19.670 19.000 -0.970 0.000 1.274 118 A HN 0.230 nan 8.150 nan 0.000 0.410 119 R N 1.371 121.985 120.500 0.190 0.000 2.514 119 R HA 0.496 4.836 4.340 -0.000 0.000 0.301 119 R C -1.752 174.568 176.300 0.032 0.000 0.962 119 R CA -0.453 55.753 56.100 0.177 0.000 0.882 119 R CB 0.984 31.268 30.300 -0.028 0.000 1.143 119 R HN 0.776 nan 8.270 nan 0.000 0.452 120 Y N 4.278 124.469 120.300 -0.182 0.000 2.350 120 Y HA 0.233 4.783 4.550 -0.000 0.000 0.340 120 Y C -0.767 174.934 175.900 -0.332 0.000 1.006 120 Y CA -0.240 57.550 58.100 -0.517 0.000 1.166 120 Y CB 0.586 38.657 38.460 -0.649 0.000 1.168 120 Y HN 0.549 nan 8.280 nan 0.000 0.502 121 H N 5.043 123.748 119.070 -0.609 0.000 2.556 121 H HA 0.135 4.691 4.556 -0.000 0.000 0.310 121 H C 1.047 176.077 175.328 -0.495 0.000 1.057 121 H CA -0.058 55.776 56.048 -0.356 0.000 1.264 121 H CB 1.870 31.527 29.762 -0.175 0.000 1.404 121 H HN 0.820 nan 8.280 nan 0.000 0.462 122 T N 2.847 117.387 114.554 -0.022 0.000 2.737 122 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 122 T C 2.075 176.804 174.700 0.049 0.000 1.040 122 T CA 1.706 63.867 62.100 0.101 0.000 1.142 122 T CB -0.076 68.963 68.868 0.284 0.000 0.861 122 T HN 0.825 nan 8.240 nan 0.000 0.456 123 G N 1.438 110.267 108.800 0.049 0.000 2.464 123 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 123 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 123 G C 1.246 176.142 174.900 -0.007 0.000 1.218 123 G CA 0.890 46.005 45.100 0.025 0.000 0.794 123 G HN 0.449 nan 8.290 nan 0.000 0.542 124 D N 0.820 121.207 120.400 -0.022 0.000 2.310 124 D HA -0.026 4.614 4.640 -0.000 0.000 0.212 124 D C 0.493 176.793 176.300 -0.001 0.000 0.965 124 D CA 0.606 54.603 54.000 -0.006 0.000 0.879 124 D CB -0.019 40.788 40.800 0.011 0.000 0.921 124 D HN 0.326 nan 8.370 nan 0.000 0.510 125 K N 0.392 120.737 120.400 -0.092 0.000 3.150 125 K HA -0.231 4.089 4.320 -0.000 0.000 0.267 125 K C 0.071 176.762 176.600 0.151 0.000 1.028 125 K CA 0.504 56.772 56.287 -0.032 0.000 0.753 125 K CB -1.193 31.375 32.500 0.113 0.000 1.288 125 K HN 0.457 nan 8.250 nan 0.000 0.473 126 R N -1.640 118.804 120.500 -0.093 0.000 2.741 126 R HA 0.452 4.792 4.340 -0.000 0.000 0.276 126 R C -1.268 175.046 176.300 0.024 0.000 1.028 126 R CA -1.115 55.133 56.100 0.246 0.000 0.865 126 R CB 0.621 31.059 30.300 0.231 0.000 1.268 126 R HN -0.100 nan 8.270 nan 0.000 0.475 127 F N 0.461 120.599 119.950 0.313 0.000 2.371 127 F HA 0.508 5.035 4.527 0.000 0.000 0.329 127 F C 0.280 176.206 175.800 0.210 0.000 1.107 127 F CA 0.272 58.370 58.000 0.164 0.000 1.137 127 F CB 2.236 41.207 39.000 -0.048 0.000 1.214 127 F HN 0.417 nan 8.300 nan 0.000 0.536 128 T N 1.226 115.985 114.554 0.341 0.000 2.916 128 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 128 T C -1.065 173.855 174.700 0.368 0.000 1.031 128 T CA -1.349 61.003 62.100 0.420 0.000 0.993 128 T CB 1.582 70.692 68.868 0.403 0.000 1.045 128 T HN 0.447 nan 8.240 nan 0.000 0.454 129 K N 2.305 123.016 120.400 0.519 0.000 2.561 129 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 129 K C 0.543 177.257 176.600 0.190 0.000 0.975 129 K CA 0.325 56.858 56.287 0.410 0.000 1.024 129 K CB 0.413 33.090 32.500 0.296 0.000 0.883 129 K HN 0.554 nan 8.250 nan 0.000 0.496 130 M N 0.984 120.643 119.600 0.098 0.000 2.337 130 M HA 0.053 4.533 4.480 -0.000 0.000 0.256 130 M C -0.379 175.905 176.300 -0.026 0.000 1.075 130 M CA 0.183 55.474 55.300 -0.015 0.000 1.024 130 M CB 0.793 33.307 32.600 -0.143 0.000 1.429 130 M HN 0.767 nan 8.290 nan 0.000 0.497 131 T N -1.165 113.403 114.554 0.024 0.000 2.896 131 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 131 T C 0.730 175.455 174.700 0.042 0.000 1.108 131 T CA -0.710 61.411 62.100 0.036 0.000 1.004 131 T CB 1.374 70.213 68.868 -0.047 0.000 1.159 131 T HN 0.275 nan 8.240 nan 0.000 0.499 132 H N 1.217 120.294 119.070 0.011 0.000 2.387 132 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 132 H C 1.675 177.012 175.328 0.014 0.000 1.099 132 H CA 1.315 57.371 56.048 0.013 0.000 1.315 132 H CB -0.172 29.592 29.762 0.002 0.000 1.380 132 H HN 0.316 nan 8.280 nan 0.000 0.513 133 K N 1.332 121.296 120.400 -0.726 0.000 2.173 133 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 133 K C 0.968 177.465 176.600 -0.171 0.000 1.046 133 K CA 1.189 57.204 56.287 -0.454 0.000 0.929 133 K CB -0.552 31.694 32.500 -0.424 0.000 0.720 133 K HN 0.810 nan 8.250 nan 0.000 0.453 134 G N -1.170 107.580 108.800 -0.084 0.000 2.728 134 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.294 134 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.294 134 G C -0.634 174.303 174.900 0.062 0.000 1.342 134 G CA -0.333 44.748 45.100 -0.032 0.000 0.866 134 G HN 0.479 nan 8.290 nan 0.000 0.534 135 F N -1.353 118.578 119.950 -0.032 0.000 2.591 135 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 135 F C -2.275 173.503 175.800 -0.036 0.000 1.098 135 F CA -2.341 55.638 58.000 -0.035 0.000 0.937 135 F CB 1.412 40.395 39.000 -0.028 0.000 1.250 135 F HN 0.543 nan 8.300 nan 0.000 0.447 136 P HA 0.116 nan 4.420 nan 0.000 0.266 136 P C -1.101 176.255 177.300 0.093 0.000 1.215 136 P CA -0.223 62.889 63.100 0.021 0.000 0.763 136 P CB 1.070 32.793 31.700 0.038 0.000 0.806 137 K N 2.689 123.070 120.400 -0.032 0.000 2.155 137 K HA 0.272 4.592 4.320 -0.000 0.000 0.240 137 K C 0.402 177.014 176.600 0.020 0.000 1.193 137 K CA -0.318 55.985 56.287 0.026 0.000 1.104 137 K CB -0.055 32.403 32.500 -0.070 0.000 1.558 137 K HN 0.391 nan 8.250 nan 0.000 0.313 138 V N -2.082 117.859 119.914 0.046 0.000 3.160 138 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 138 V C 0.697 176.801 176.094 0.015 0.000 1.181 138 V CA -0.223 62.086 62.300 0.015 0.000 1.047 138 V CB 1.227 33.052 31.823 0.004 0.000 1.068 138 V HN 0.698 nan 8.190 nan 0.000 0.441 139 G N 2.246 111.047 108.800 0.001 0.000 2.652 139 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.318 139 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.318 139 G C 0.856 175.793 174.900 0.062 0.000 1.295 139 G CA 1.841 46.941 45.100 0.000 0.000 0.999 139 G HN 2.271 nan 8.290 nan 0.000 0.548 140 M N -0.057 119.590 119.600 0.078 0.000 2.686 140 M HA 0.437 4.917 4.480 -0.000 0.000 0.246 140 M C 1.830 178.302 176.300 0.287 0.000 1.096 140 M CA 1.432 56.871 55.300 0.232 0.000 1.076 140 M CB -0.170 32.576 32.600 0.244 0.000 1.504 140 M HN 0.295 nan 8.290 nan 0.000 0.524 141 L N 0.410 121.674 121.223 0.068 0.000 2.592 141 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 141 L C -0.016 176.912 176.870 0.097 0.000 1.127 141 L CA -0.105 54.710 54.840 -0.043 0.000 0.884 141 L CB -0.114 41.868 42.059 -0.129 0.000 1.065 141 L HN 0.279 nan 8.230 nan 0.000 0.457 142 T N -1.686 112.859 114.554 -0.015 0.000 2.908 142 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 142 T C 1.040 175.401 174.700 -0.566 0.000 1.034 142 T CA -0.557 61.414 62.100 -0.214 0.000 1.010 142 T CB 2.881 71.688 68.868 -0.101 0.000 1.068 142 T HN -0.340 nan 8.240 nan 0.000 0.481 143 V N 1.801 121.228 119.914 -0.812 0.000 2.913 143 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 143 V C 2.393 178.278 176.094 -0.349 0.000 1.098 143 V CA 1.171 62.851 62.300 -1.033 0.000 1.121 143 V CB -0.657 30.756 31.823 -0.683 0.000 0.714 143 V HN 0.736 nan 8.190 nan 0.000 0.487 144 K N 0.353 120.628 120.400 -0.209 0.000 2.152 144 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 144 K C 1.147 177.740 176.600 -0.012 0.000 1.048 144 K CA 0.311 56.551 56.287 -0.079 0.000 0.933 144 K CB -0.612 31.850 32.500 -0.063 0.000 0.721 144 K HN 0.484 nan 8.250 nan 0.000 0.447 145 N N 1.683 120.392 118.700 0.016 0.000 2.458 145 N HA -0.090 4.650 4.740 -0.000 0.000 0.258 145 N C 0.990 176.584 175.510 0.140 0.000 1.219 145 N CA 0.531 53.635 53.050 0.090 0.000 0.902 145 N CB 1.205 39.780 38.487 0.147 0.000 1.076 145 N HN 0.053 nan 8.380 nan 0.000 0.455 146 T N 3.154 117.764 114.554 0.094 0.000 2.849 146 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 146 T C 1.586 176.357 174.700 0.119 0.000 1.066 146 T CA 1.097 63.251 62.100 0.090 0.000 1.130 146 T CB -0.063 68.835 68.868 0.050 0.000 0.864 146 T HN 0.549 nan 8.240 nan 0.000 0.481 147 L N -0.187 121.122 121.223 0.143 0.000 2.628 147 L HA 0.279 4.619 4.340 -0.000 0.000 0.229 147 L C 2.012 179.007 176.870 0.209 0.000 1.137 147 L CA -0.393 54.539 54.840 0.153 0.000 0.909 147 L CB -0.344 41.798 42.059 0.138 0.000 1.137 147 L HN 0.468 nan 8.230 nan 0.000 0.470 148 W N 1.917 123.255 121.300 0.064 0.000 2.305 148 W HA -0.276 4.384 4.660 -0.000 0.000 0.308 148 W C 1.817 178.364 176.519 0.045 0.000 1.226 148 W CA 1.289 58.690 57.345 0.092 0.000 1.253 148 W CB 0.158 29.678 29.460 0.100 0.000 1.146 148 W HN 0.120 nan 8.180 nan 0.000 0.507 149 K N 0.393 120.778 120.400 -0.025 0.000 2.103 149 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 149 K C 1.363 177.747 176.600 -0.361 0.000 1.048 149 K CA 1.736 57.905 56.287 -0.197 0.000 0.930 149 K CB -1.025 31.425 32.500 -0.085 0.000 0.716 149 K HN 0.286 nan 8.250 nan 0.000 0.444 150 D N 0.348 120.536 120.400 -0.353 0.000 2.149 150 D HA -0.073 4.566 4.640 -0.000 0.000 0.201 150 D C 2.047 177.932 176.300 -0.692 0.000 0.972 150 D CA 0.592 54.173 54.000 -0.698 0.000 0.835 150 D CB 0.048 40.450 40.800 -0.664 0.000 0.966 150 D HN -0.107 nan 8.370 nan 0.000 0.476 151 V N 1.528 121.235 119.914 -0.345 0.000 2.261 151 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 151 V C 2.427 178.261 176.094 -0.434 0.000 1.047 151 V CA 1.589 63.766 62.300 -0.206 0.000 1.015 151 V CB -0.379 31.371 31.823 -0.122 0.000 0.642 151 V HN 0.135 nan 8.190 nan 0.000 0.446 152 K N 0.032 120.005 120.400 -0.712 0.000 2.044 152 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 152 K C 2.281 178.682 176.600 -0.332 0.000 1.049 152 K CA 1.738 57.693 56.287 -0.553 0.000 0.927 152 K CB -0.454 31.748 32.500 -0.496 0.000 0.713 152 K HN 0.501 nan 8.250 nan 0.000 0.443 153 A N 0.462 123.056 122.820 -0.377 0.000 1.855 153 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 153 A C 1.993 179.496 177.584 -0.136 0.000 1.191 153 A CA 1.174 53.029 52.037 -0.305 0.000 0.613 153 A CB -0.799 17.913 19.000 -0.479 0.000 0.829 153 A HN 0.327 nan 8.150 nan 0.000 0.442 154 Y N -1.413 118.801 120.300 -0.143 0.000 2.153 154 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 154 Y C 2.398 178.401 175.900 0.171 0.000 1.127 154 Y CA 0.864 58.966 58.100 0.004 0.000 1.131 154 Y CB -0.162 38.248 38.460 -0.084 0.000 0.995 154 Y HN 0.372 nan 8.280 nan 0.000 0.505 155 L N 0.081 121.498 121.223 0.323 0.000 2.049 155 L HA 0.091 4.431 4.340 -0.000 0.000 0.203 155 L C 2.354 179.189 176.870 -0.058 0.000 1.074 155 L CA 2.115 57.025 54.840 0.117 0.000 0.749 155 L CB -1.224 40.802 42.059 -0.055 0.000 0.907 155 L HN 0.134 nan 8.230 nan 0.000 0.439 156 G N -0.767 107.855 108.800 -0.297 0.000 2.446 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 156 G C 1.497 176.483 174.900 0.143 0.000 1.168 156 G CA 0.649 45.699 45.100 -0.083 0.000 0.771 156 G HN 0.613 nan 8.290 nan 0.000 0.551 157 G N 0.312 109.186 108.800 0.123 0.000 2.446 157 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 157 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 157 G C 1.644 176.709 174.900 0.276 0.000 1.168 157 G CA 0.956 46.174 45.100 0.198 0.000 0.771 157 G HN 0.319 nan 8.290 nan 0.000 0.551 158 F N 1.355 121.380 119.950 0.125 0.000 2.126 158 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 158 F C 2.528 178.354 175.800 0.043 0.000 1.096 158 F CA 2.000 60.060 58.000 0.100 0.000 1.255 158 F CB -0.203 38.871 39.000 0.124 0.000 0.997 158 F HN 0.293 nan 8.300 nan 0.000 0.479 159 E N -1.593 118.670 120.200 0.105 0.000 2.152 159 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 159 E C 2.140 178.753 176.600 0.021 0.000 0.983 159 E CA 0.945 57.342 56.400 -0.005 0.000 0.818 159 E CB -0.424 29.357 29.700 0.135 0.000 0.758 159 E HN 0.567 nan 8.360 nan 0.000 0.467 160 Y N -0.241 120.064 120.300 0.009 0.000 2.242 160 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 160 Y C 1.976 177.851 175.900 -0.042 0.000 1.137 160 Y CA 1.936 60.042 58.100 0.010 0.000 1.181 160 Y CB 0.322 38.808 38.460 0.044 0.000 0.989 160 Y HN 0.042 nan 8.280 nan 0.000 0.527 161 M N -3.408 116.138 119.600 -0.091 0.000 1.676 161 M HA 0.155 4.635 4.480 -0.000 0.000 0.298 161 M C 1.804 177.987 176.300 -0.195 0.000 0.889 161 M CA 0.879 56.058 55.300 -0.202 0.000 1.064 161 M CB -0.281 32.240 32.600 -0.131 0.000 2.082 161 M HN 0.078 nan 8.290 nan 0.000 0.762 162 G N 1.045 109.794 108.800 -0.085 0.000 2.599 162 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 162 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 162 G C 1.386 176.138 174.900 -0.246 0.000 1.193 162 G CA 1.496 46.578 45.100 -0.030 0.000 0.778 162 G HN 0.583 nan 8.290 nan 0.000 0.589 163 C N 1.139 119.950 119.300 -0.814 0.000 2.413 163 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 163 C C 3.593 178.323 174.990 -0.433 0.000 1.228 163 C CA 2.578 60.975 59.018 -1.034 0.000 1.731 163 C CB -1.107 25.686 27.740 -1.578 0.000 2.042 163 C HN 0.611 nan 8.230 nan 0.000 0.468 164 S N 0.480 115.957 115.700 -0.372 0.000 2.420 164 S HA -0.162 4.307 4.470 -0.000 0.000 0.237 164 S C 1.691 176.191 174.600 -0.166 0.000 1.023 164 S CA 2.030 60.087 58.200 -0.239 0.000 0.991 164 S CB -0.766 62.298 63.200 -0.228 0.000 0.792 164 S HN 0.710 nan 8.310 nan 0.000 0.488 165 L N 0.833 121.938 121.223 -0.196 0.000 2.127 165 L HA 0.146 4.486 4.340 -0.000 0.000 0.203 165 L C 3.200 180.088 176.870 0.029 0.000 1.080 165 L CA 0.908 55.644 54.840 -0.175 0.000 0.768 165 L CB -0.833 40.915 42.059 -0.519 0.000 0.924 165 L HN 0.441 nan 8.230 nan 0.000 0.444 166 A N 0.403 123.296 122.820 0.121 0.000 1.877 166 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 166 A C 2.278 180.114 177.584 0.420 0.000 1.186 166 A CA 1.639 53.906 52.037 0.382 0.000 0.620 166 A CB -0.815 18.498 19.000 0.521 0.000 0.822 166 A HN 0.388 nan 8.150 nan 0.000 0.443 167 I N -0.229 120.462 120.570 0.201 0.000 2.300 167 I HA -0.291 3.879 4.170 -0.000 0.000 0.252 167 I C 2.037 178.325 176.117 0.285 0.000 1.119 167 I CA 1.378 62.797 61.300 0.199 0.000 1.384 167 I CB -0.042 38.004 38.000 0.076 0.000 1.062 167 I HN 0.368 nan 8.210 nan 0.000 0.426 168 L N -0.026 121.320 121.223 0.205 0.000 2.156 168 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 168 L C 2.032 179.021 176.870 0.199 0.000 1.095 168 L CA 0.968 55.909 54.840 0.168 0.000 0.770 168 L CB -0.754 41.362 42.059 0.095 0.000 0.914 168 L HN 0.261 nan 8.230 nan 0.000 0.439 169 D N -0.632 119.928 120.400 0.267 0.000 2.149 169 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 169 D C 2.097 178.548 176.300 0.251 0.000 0.972 169 D CA 1.281 55.413 54.000 0.221 0.000 0.835 169 D CB -0.066 40.860 40.800 0.209 0.000 0.966 169 D HN 0.267 nan 8.370 nan 0.000 0.476 170 Y N 1.496 121.914 120.300 0.197 0.000 2.145 170 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 170 Y C 2.699 178.484 175.900 -0.193 0.000 1.145 170 Y CA 1.209 59.376 58.100 0.112 0.000 1.148 170 Y CB -0.579 37.809 38.460 -0.120 0.000 0.981 170 Y HN -0.009 nan 8.280 nan 0.000 0.507 171 Q N 0.701 120.491 119.800 -0.017 0.000 2.077 171 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 171 Q C 2.063 178.088 176.000 0.042 0.000 0.989 171 Q CA 2.089 57.906 55.803 0.023 0.000 0.853 171 Q CB -0.096 28.758 28.738 0.192 0.000 0.907 171 Q HN 0.425 nan 8.270 nan 0.000 0.418 172 K N -0.178 120.269 120.400 0.079 0.000 2.009 172 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 172 K C 2.066 178.703 176.600 0.062 0.000 1.049 172 K CA 1.950 58.276 56.287 0.065 0.000 0.929 172 K CB -0.158 32.382 32.500 0.066 0.000 0.714 172 K HN 0.351 nan 8.250 nan 0.000 0.440 173 M N -0.202 119.468 119.600 0.116 0.000 2.557 173 M HA -0.043 4.437 4.480 -0.000 0.000 0.259 173 M C 1.985 178.374 176.300 0.148 0.000 1.086 173 M CA 0.753 56.171 55.300 0.197 0.000 1.096 173 M CB 0.119 32.911 32.600 0.319 0.000 1.424 173 M HN 0.177 nan 8.290 nan 0.000 0.488 174 A N 0.040 122.791 122.820 -0.115 0.000 2.044 174 A HA -0.027 4.292 4.320 -0.000 0.000 0.213 174 A C 1.974 179.379 177.584 -0.299 0.000 1.169 174 A CA 0.615 52.285 52.037 -0.610 0.000 0.724 174 A CB -0.268 18.282 19.000 -0.751 0.000 0.840 174 A HN 0.365 nan 8.150 nan 0.000 0.463 175 K N -0.525 119.813 120.400 -0.103 0.000 2.054 175 K HA -0.300 4.020 4.320 -0.000 0.000 0.227 175 K C 1.740 178.305 176.600 -0.057 0.000 1.019 175 K CA 2.443 58.708 56.287 -0.036 0.000 0.978 175 K CB -0.714 31.785 32.500 -0.001 0.000 0.782 175 K HN 0.424 nan 8.250 nan 0.000 0.454 176 G N -0.466 108.296 108.800 -0.063 0.000 2.603 176 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.214 176 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.214 176 G C 0.808 175.654 174.900 -0.089 0.000 1.140 176 G CA 0.116 45.184 45.100 -0.054 0.000 0.800 176 G HN 0.292 nan 8.290 nan 0.000 0.533 177 K N 0.356 120.654 120.400 -0.170 0.000 2.504 177 K HA 0.283 4.602 4.320 -0.000 0.000 0.199 177 K C 0.298 176.749 176.600 -0.248 0.000 1.028 177 K CA -0.003 56.167 56.287 -0.195 0.000 1.164 177 K CB -0.084 32.300 32.500 -0.193 0.000 0.877 177 K HN 0.587 nan 8.250 nan 0.000 0.508 178 I N -3.693 116.748 120.570 -0.215 0.000 3.174 178 I HA 0.487 4.657 4.170 -0.000 0.000 0.313 178 I C -2.850 173.159 176.117 -0.181 0.000 1.155 178 I CA -3.211 57.997 61.300 -0.152 0.000 0.977 178 I CB 1.296 39.239 38.000 -0.095 0.000 1.248 178 I HN -0.291 nan 8.210 nan 0.000 0.453 179 P HA 0.016 nan 4.420 nan 0.000 0.263 179 P C -1.202 175.791 177.300 -0.512 0.000 1.175 179 P CA 0.087 62.821 63.100 -0.610 0.000 0.761 179 P CB 0.270 31.202 31.700 -1.280 0.000 0.794 180 K N 1.658 121.905 120.400 -0.255 0.000 2.219 180 K HA 0.235 4.554 4.320 -0.000 0.000 0.258 180 K C -0.378 176.275 176.600 0.089 0.000 1.008 180 K CA -0.622 55.633 56.287 -0.052 0.000 0.928 180 K CB 0.309 32.796 32.500 -0.021 0.000 0.983 180 K HN 0.227 nan 8.250 nan 0.000 0.484 181 D N 0.963 121.486 120.400 0.204 0.000 2.443 181 D HA 0.094 4.734 4.640 -0.000 0.000 0.239 181 D C -0.825 175.623 176.300 0.246 0.000 1.136 181 D CA 0.660 54.842 54.000 0.302 0.000 0.879 181 D CB 0.837 41.760 40.800 0.205 0.000 1.195 181 D HN 0.474 nan 8.370 nan 0.000 0.443 182 T N 1.654 116.398 114.554 0.315 0.000 2.937 182 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 182 T C -0.521 174.299 174.700 0.200 0.000 0.991 182 T CA -0.735 61.495 62.100 0.217 0.000 0.990 182 T CB 1.164 70.149 68.868 0.195 0.000 0.991 182 T HN 0.150 nan 8.240 nan 0.000 0.440 183 T N 6.707 121.340 114.554 0.130 0.000 2.851 183 T HA 0.353 4.703 4.350 -0.000 0.000 0.298 183 T C -1.854 172.868 174.700 0.036 0.000 0.977 183 T CA -0.841 61.308 62.100 0.082 0.000 1.126 183 T CB 0.603 69.514 68.868 0.072 0.000 0.916 183 T HN 0.377 nan 8.240 nan 0.000 0.529 184 P HA 0.328 nan 4.420 nan 0.000 0.282 184 P C -0.725 176.551 177.300 -0.040 0.000 1.287 184 P CA -0.528 62.570 63.100 -0.003 0.000 0.792 184 P CB 0.752 32.448 31.700 -0.006 0.000 1.163 185 T N 0.009 114.530 114.554 -0.054 0.000 2.807 185 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 185 T C -0.298 174.295 174.700 -0.178 0.000 0.993 185 T CA -0.358 61.691 62.100 -0.085 0.000 0.970 185 T CB 0.793 69.629 68.868 -0.053 0.000 0.950 185 T HN 0.106 nan 8.240 nan 0.000 0.441 186 V N 3.664 123.391 119.914 -0.310 0.000 2.769 186 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 186 V C -0.491 175.388 176.094 -0.360 0.000 1.061 186 V CA -0.988 60.997 62.300 -0.525 0.000 0.931 186 V CB 2.081 33.093 31.823 -1.351 0.000 1.010 186 V HN 0.775 nan 8.190 nan 0.000 0.433 187 K N 1.941 122.184 120.400 -0.261 0.000 2.561 187 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 187 K C -1.794 174.767 176.600 -0.066 0.000 0.942 187 K CA -0.530 55.687 56.287 -0.116 0.000 0.818 187 K CB 2.622 35.083 32.500 -0.064 0.000 1.306 187 K HN 0.400 nan 8.250 nan 0.000 0.435 188 V N 2.303 122.213 119.914 -0.005 0.000 2.398 188 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 188 V C -0.353 175.789 176.094 0.079 0.000 1.026 188 V CA -0.495 61.850 62.300 0.075 0.000 0.868 188 V CB 1.694 33.589 31.823 0.120 0.000 0.982 188 V HN 0.778 nan 8.190 nan 0.000 0.443 189 T N 3.192 117.802 114.554 0.092 0.000 2.855 189 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 189 T C 0.550 175.288 174.700 0.064 0.000 1.007 189 T CA -0.282 61.855 62.100 0.061 0.000 1.009 189 T CB 1.689 70.581 68.868 0.041 0.000 0.983 189 T HN 0.875 nan 8.240 nan 0.000 0.455 190 G N 3.036 111.862 108.800 0.043 0.000 4.232 190 G HA2 0.235 4.194 3.960 -0.000 0.000 0.304 190 G HA3 0.235 4.194 3.960 -0.000 0.000 0.304 190 G C 0.326 175.235 174.900 0.015 0.000 1.295 190 G CA -0.562 44.557 45.100 0.032 0.000 1.398 190 G HN 0.510 nan 8.290 nan 0.000 0.571 191 N N 0.749 119.454 118.700 0.009 0.000 2.294 191 N HA 0.231 4.971 4.740 -0.000 0.000 0.275 191 N C -0.193 175.313 175.510 -0.008 0.000 1.291 191 N CA 0.266 53.316 53.050 0.001 0.000 0.933 191 N CB 0.625 39.111 38.487 -0.001 0.000 1.096 191 N HN 0.348 nan 8.380 nan 0.000 0.525 192 E N 0.163 120.356 120.200 -0.012 0.000 2.454 192 E HA 0.152 4.502 4.350 -0.000 0.000 0.315 192 E C -0.485 176.103 176.600 -0.019 0.000 0.907 192 E CA -0.142 56.247 56.400 -0.017 0.000 0.797 192 E CB 0.865 30.558 29.700 -0.012 0.000 1.396 192 E HN 0.307 nan 8.360 nan 0.000 0.389 193 L N 3.742 124.949 121.223 -0.027 0.000 2.933 193 L HA -0.020 4.320 4.340 -0.000 0.000 0.258 193 L C 0.831 177.687 176.870 -0.024 0.000 1.253 193 L CA 0.732 55.556 54.840 -0.027 0.000 1.096 193 L CB -1.308 40.730 42.059 -0.035 0.000 1.432 193 L HN 0.739 nan 8.230 nan 0.000 0.418 194 E N -0.456 119.733 120.200 -0.020 0.000 4.072 194 E HA -0.408 3.942 4.350 -0.000 0.000 0.199 194 E C 1.254 177.843 176.600 -0.018 0.000 1.247 194 E CA 1.942 58.332 56.400 -0.017 0.000 2.229 194 E CB -1.177 28.513 29.700 -0.015 0.000 1.859 194 E HN 0.782 nan 8.360 nan 0.000 0.321 195 D N 2.724 123.112 120.400 -0.021 0.000 2.123 195 D HA -0.069 4.570 4.640 -0.000 0.000 0.196 195 D C 1.063 177.349 176.300 -0.024 0.000 0.992 195 D CA 1.941 55.928 54.000 -0.022 0.000 0.833 195 D CB -0.445 40.340 40.800 -0.024 0.000 0.954 195 D HN 0.280 nan 8.370 nan 0.000 0.455 196 G N 0.541 109.323 108.800 -0.030 0.000 2.504 196 G HA2 0.202 4.162 3.960 -0.000 0.000 0.288 196 G HA3 0.202 4.162 3.960 -0.000 0.000 0.288 196 G C 0.998 175.882 174.900 -0.028 0.000 1.182 196 G CA -0.123 44.956 45.100 -0.034 0.000 0.894 196 G HN 0.258 nan 8.290 nan 0.000 0.521 197 N N 0.661 119.347 118.700 -0.025 0.000 2.025 197 N HA -0.103 4.637 4.740 -0.000 0.000 0.194 197 N C 0.911 176.410 175.510 -0.018 0.000 1.069 197 N CA 0.979 54.020 53.050 -0.016 0.000 0.855 197 N CB -0.233 38.250 38.487 -0.008 0.000 1.054 197 N HN 0.510 nan 8.380 nan 0.000 0.427 198 M N -0.642 118.945 119.600 -0.022 0.000 2.602 198 M HA 0.331 4.811 4.480 -0.000 0.000 0.312 198 M C -1.421 174.850 176.300 -0.049 0.000 1.181 198 M CA -0.417 54.869 55.300 -0.024 0.000 0.910 198 M CB 2.534 35.130 32.600 -0.006 0.000 1.723 198 M HN 0.114 nan 8.290 nan 0.000 0.459 199 T N 3.586 118.110 114.554 -0.050 0.000 2.881 199 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 199 T C -1.466 173.189 174.700 -0.075 0.000 1.000 199 T CA -0.578 61.473 62.100 -0.082 0.000 0.978 199 T CB 1.028 69.855 68.868 -0.068 0.000 0.997 199 T HN 0.613 nan 8.240 nan 0.000 0.443 200 L N 3.773 124.908 121.223 -0.148 0.000 2.317 200 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 200 L C 0.059 176.892 176.870 -0.061 0.000 1.024 200 L CA -0.654 54.123 54.840 -0.105 0.000 0.810 200 L CB 1.735 43.673 42.059 -0.201 0.000 1.240 200 L HN 0.606 nan 8.230 nan 0.000 0.427 201 E N 2.816 123.087 120.200 0.118 0.000 2.220 201 E HA 0.223 4.573 4.350 -0.000 0.000 0.256 201 E C -1.674 175.091 176.600 0.275 0.000 0.881 201 E CA -0.576 55.932 56.400 0.180 0.000 0.766 201 E CB 1.829 31.583 29.700 0.091 0.000 1.187 201 E HN 0.600 nan 8.360 nan 0.000 0.419 202 c N 4.407 123.252 118.600 0.408 0.000 2.285 202 c HA 0.582 5.152 4.570 -0.000 0.000 0.335 202 c C 0.115 174.264 174.090 0.099 0.000 1.267 202 c CA -0.069 56.389 56.329 0.214 0.000 1.762 202 c CB -0.264 42.322 42.510 0.125 0.000 2.365 202 c HN 0.724 nan 8.230 nan 0.000 0.527 203 T N 4.379 118.935 114.554 0.003 0.000 2.812 203 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 203 T C -0.941 173.714 174.700 -0.074 0.000 0.990 203 T CA -0.510 61.588 62.100 -0.003 0.000 0.960 203 T CB 1.071 69.946 68.868 0.010 0.000 0.948 203 T HN 0.486 nan 8.240 nan 0.000 0.438 204 V N 5.280 125.176 119.914 -0.031 0.000 2.370 204 V HA 0.492 4.611 4.120 -0.000 0.000 0.283 204 V C -0.212 175.952 176.094 0.117 0.000 1.023 204 V CA -1.048 61.233 62.300 -0.032 0.000 0.857 204 V CB 1.232 32.990 31.823 -0.108 0.000 0.985 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 N N 3.075 121.802 118.700 0.045 0.000 2.419 205 N HA 0.271 5.010 4.740 -0.000 0.000 0.277 205 N C 0.170 175.677 175.510 -0.004 0.000 1.006 205 N CA 0.027 53.084 53.050 0.012 0.000 0.923 205 N CB 1.699 40.169 38.487 -0.029 0.000 1.140 205 N HN 0.966 nan 8.380 nan 0.000 0.488 206 S N 0.951 116.569 115.700 -0.137 0.000 3.371 206 S HA -0.218 4.252 4.470 -0.000 0.000 0.353 206 S C -0.261 174.277 174.600 -0.102 0.000 0.849 206 S CA 0.308 58.380 58.200 -0.213 0.000 1.356 206 S CB -2.232 60.897 63.200 -0.119 0.000 1.217 206 S HN 0.449 nan 8.310 nan 0.000 0.559 207 F N 1.445 121.375 119.950 -0.032 0.000 2.546 207 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 207 F C 0.836 176.708 175.800 0.121 0.000 1.076 207 F CA -1.780 56.159 58.000 -0.102 0.000 0.928 207 F CB 0.293 38.997 39.000 -0.492 0.000 1.189 207 F HN 0.253 nan 8.300 nan 0.000 0.465 208 Y N 3.176 123.660 120.300 0.306 0.000 2.228 208 Y HA 0.304 4.854 4.550 -0.000 0.000 0.267 208 Y C -1.779 174.321 175.900 0.332 0.000 1.072 208 Y CA -0.123 58.143 58.100 0.278 0.000 1.068 208 Y CB -1.234 37.337 38.460 0.185 0.000 1.015 208 Y HN 0.371 nan 8.280 nan 0.000 0.474 209 P HA -0.071 nan 4.420 nan 0.000 0.253 209 P C -2.251 174.872 177.300 -0.295 0.000 1.159 209 P CA -0.250 62.326 63.100 -0.874 0.000 0.779 209 P CB 0.424 31.840 31.700 -0.473 0.000 0.745 210 P HA -0.166 nan 4.420 nan 0.000 0.222 210 P C 0.175 177.371 177.300 -0.172 0.000 1.142 210 P CA 1.176 64.024 63.100 -0.420 0.000 0.788 210 P CB 0.023 31.080 31.700 -1.071 0.000 0.767 211 D N 0.539 120.802 120.400 -0.228 0.000 2.343 211 D HA 0.208 4.847 4.640 -0.000 0.000 0.255 211 D C -0.260 175.868 176.300 -0.286 0.000 1.187 211 D CA -0.452 53.402 54.000 -0.243 0.000 0.875 211 D CB 1.664 42.336 40.800 -0.214 0.000 1.136 211 D HN -0.093 nan 8.370 nan 0.000 0.469 212 V N 3.109 122.753 119.914 -0.449 0.000 2.808 212 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 212 V C -0.204 175.416 176.094 -0.790 0.000 1.099 212 V CA -0.809 61.142 62.300 -0.582 0.000 0.920 212 V CB 2.232 33.528 31.823 -0.879 0.000 1.014 212 V HN 0.548 nan 8.190 nan 0.000 0.425 213 I N 2.335 122.568 120.570 -0.561 0.000 2.647 213 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 213 I C -0.463 175.489 176.117 -0.275 0.000 1.078 213 I CA -0.432 60.534 61.300 -0.556 0.000 1.048 213 I CB 2.633 40.470 38.000 -0.272 0.000 1.239 213 I HN 0.531 nan 8.210 nan 0.000 0.421 214 T N 5.023 119.460 114.554 -0.194 0.000 2.861 214 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 214 T C -0.946 173.850 174.700 0.160 0.000 1.003 214 T CA -0.618 61.468 62.100 -0.023 0.000 0.977 214 T CB 1.163 69.998 68.868 -0.055 0.000 0.996 214 T HN 0.445 nan 8.240 nan 0.000 0.448 215 K N 3.038 123.464 120.400 0.044 0.000 2.397 215 K HA 0.374 4.693 4.320 -0.000 0.000 0.253 215 K C -1.462 175.114 176.600 -0.039 0.000 0.932 215 K CA -0.641 55.724 56.287 0.130 0.000 0.795 215 K CB 1.894 34.539 32.500 0.241 0.000 1.159 215 K HN 0.498 nan 8.250 nan 0.000 0.424 216 W N 4.557 126.014 121.300 0.261 0.000 2.314 216 W HA 0.449 5.109 4.660 -0.000 0.000 0.310 216 W C -0.208 176.486 176.519 0.292 0.000 1.075 216 W CA -0.379 57.135 57.345 0.282 0.000 1.253 216 W CB 0.662 30.326 29.460 0.339 0.000 1.238 216 W HN 0.249 nan 8.180 nan 0.000 0.440 217 I N 2.677 123.509 120.570 0.437 0.000 2.498 217 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 217 I C 0.074 176.427 176.117 0.395 0.000 1.032 217 I CA -1.313 60.212 61.300 0.375 0.000 1.073 217 I CB 1.846 40.090 38.000 0.407 0.000 1.251 217 I HN 0.277 nan 8.210 nan 0.000 0.426 218 E N 3.001 123.356 120.200 0.258 0.000 2.465 218 E HA -0.030 4.320 4.350 -0.000 0.000 0.260 218 E C 1.046 177.818 176.600 0.286 0.000 0.980 218 E CA 0.058 56.566 56.400 0.181 0.000 0.927 218 E CB 0.713 30.386 29.700 -0.045 0.000 0.934 218 E HN 0.744 nan 8.360 nan 0.000 0.459 219 S N 3.094 118.966 115.700 0.286 0.000 2.440 219 S HA -0.285 4.185 4.470 -0.000 0.000 0.238 219 S C 1.581 176.336 174.600 0.258 0.000 1.010 219 S CA 1.510 59.938 58.200 0.379 0.000 0.972 219 S CB -0.351 63.058 63.200 0.348 0.000 0.774 219 S HN 0.706 nan 8.310 nan 0.000 0.501 220 E N 1.304 121.531 120.200 0.045 0.000 2.118 220 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 220 E C 1.617 178.165 176.600 -0.086 0.000 0.992 220 E CA 1.542 57.892 56.400 -0.083 0.000 0.804 220 E CB -0.872 28.687 29.700 -0.234 0.000 0.741 220 E HN 0.649 nan 8.360 nan 0.000 0.458 221 H N -0.737 118.372 119.070 0.065 0.000 2.560 221 H HA -0.038 4.518 4.556 -0.000 0.000 0.283 221 H C 0.624 175.828 175.328 -0.207 0.000 1.028 221 H CA 0.772 56.779 56.048 -0.067 0.000 1.221 221 H CB -0.154 29.564 29.762 -0.075 0.000 1.363 221 H HN 0.296 nan 8.280 nan 0.000 0.594 222 F N 0.425 120.396 119.950 0.035 0.000 2.660 222 F HA 0.148 4.675 4.527 -0.000 0.000 0.302 222 F C 0.784 176.462 175.800 -0.203 0.000 1.103 222 F CA -0.425 57.511 58.000 -0.108 0.000 1.340 222 F CB 0.295 39.072 39.000 -0.371 0.000 1.048 222 F HN -0.243 nan 8.300 nan 0.000 0.551 223 K N 1.122 121.509 120.400 -0.021 0.000 3.491 223 K HA -0.215 4.105 4.320 -0.000 0.000 0.271 223 K C 1.257 177.817 176.600 -0.067 0.000 0.852 223 K CA 0.888 57.150 56.287 -0.042 0.000 0.651 223 K CB -1.596 30.881 32.500 -0.038 0.000 1.568 223 K HN 0.626 nan 8.250 nan 0.000 0.452 224 G N -0.936 107.787 108.800 -0.128 0.000 2.363 224 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.238 224 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.238 224 G C 0.018 174.815 174.900 -0.171 0.000 1.062 224 G CA 0.310 45.342 45.100 -0.113 0.000 0.629 224 G HN 0.517 nan 8.290 nan 0.000 0.514 225 E N 0.269 120.374 120.200 -0.159 0.000 2.109 225 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 225 E C -0.743 175.782 176.600 -0.125 0.000 0.954 225 E CA -0.926 55.429 56.400 -0.076 0.000 0.779 225 E CB 0.369 30.072 29.700 0.004 0.000 1.093 225 E HN 0.345 nan 8.360 nan 0.000 0.401 226 Y N 4.338 124.668 120.300 0.050 0.000 2.735 226 Y HA 0.222 4.772 4.550 -0.000 0.000 0.354 226 Y C -0.161 175.708 175.900 -0.052 0.000 1.288 226 Y CA -0.212 57.839 58.100 -0.082 0.000 1.836 226 Y CB 0.228 38.539 38.460 -0.247 0.000 1.920 226 Y HN 0.145 nan 8.280 nan 0.000 0.438 227 K N 0.781 121.311 120.400 0.216 0.000 2.427 227 K HA 0.233 4.553 4.320 -0.000 0.000 0.252 227 K C -1.627 175.185 176.600 0.354 0.000 0.931 227 K CA -1.197 55.202 56.287 0.187 0.000 0.793 227 K CB 2.186 34.757 32.500 0.118 0.000 1.211 227 K HN 0.195 nan 8.250 nan 0.000 0.426 228 Y N 2.838 123.232 120.300 0.157 0.000 2.452 228 Y HA 0.168 4.718 4.550 -0.000 0.000 0.348 228 Y C -0.433 175.572 175.900 0.175 0.000 0.985 228 Y CA -0.494 57.694 58.100 0.146 0.000 1.214 228 Y CB 0.628 39.072 38.460 -0.027 0.000 1.136 228 Y HN 0.222 nan 8.280 nan 0.000 0.523 229 V N 7.787 127.694 119.914 -0.012 0.000 2.455 229 V HA -0.034 4.086 4.120 -0.000 0.000 0.273 229 V C 1.273 177.338 176.094 -0.049 0.000 1.045 229 V CA -0.402 61.897 62.300 -0.002 0.000 0.976 229 V CB 0.753 32.556 31.823 -0.034 0.000 0.993 229 V HN 0.912 nan 8.190 nan 0.000 0.475 230 N N 5.556 124.314 118.700 0.096 0.000 2.048 230 N HA -0.207 4.533 4.740 -0.000 0.000 0.197 230 N C 1.860 177.431 175.510 0.102 0.000 1.048 230 N CA 2.510 55.661 53.050 0.167 0.000 0.887 230 N CB -0.417 38.161 38.487 0.152 0.000 1.081 230 N HN 0.811 nan 8.380 nan 0.000 0.512 231 G N 0.350 109.181 108.800 0.052 0.000 2.776 231 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 231 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 231 G C 0.909 175.786 174.900 -0.038 0.000 1.145 231 G CA -0.184 44.933 45.100 0.029 0.000 0.791 231 G HN 0.401 nan 8.290 nan 0.000 0.530 232 R N -0.571 119.850 120.500 -0.132 0.000 2.539 232 R HA 0.313 4.653 4.340 -0.000 0.000 0.275 232 R C -0.630 175.440 176.300 -0.383 0.000 1.077 232 R CA -0.787 55.127 56.100 -0.311 0.000 1.097 232 R CB 0.280 30.264 30.300 -0.526 0.000 1.018 232 R HN 0.158 nan 8.270 nan 0.000 0.483 233 Y N 3.381 123.381 120.300 -0.500 0.000 2.299 233 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 233 Y C -1.517 173.995 175.900 -0.648 0.000 1.164 233 Y CA -0.168 57.697 58.100 -0.391 0.000 1.234 233 Y CB 0.691 38.992 38.460 -0.264 0.000 1.219 233 Y HN 0.494 nan 8.280 nan 0.000 0.497 234 Y N 5.557 125.114 120.300 -1.239 0.000 2.362 234 Y HA 0.377 4.927 4.550 -0.000 0.000 0.326 234 Y C -2.408 172.882 175.900 -1.016 0.000 1.083 234 Y CA -2.335 55.171 58.100 -0.989 0.000 1.073 234 Y CB 1.564 39.744 38.460 -0.467 0.000 1.211 234 Y HN 0.582 nan 8.280 nan 0.000 0.433 235 P HA 0.120 nan 4.420 nan 0.000 0.271 235 P C -0.056 177.151 177.300 -0.155 0.000 1.218 235 P CA -0.144 62.745 63.100 -0.351 0.000 0.780 235 P CB 0.616 32.145 31.700 -0.286 0.000 0.901 236 E N 1.451 121.658 120.200 0.012 0.000 2.876 236 E HA 0.118 4.468 4.350 -0.000 0.000 0.208 236 E C -0.704 176.125 176.600 0.382 0.000 0.981 236 E CA -0.622 55.872 56.400 0.157 0.000 1.174 236 E CB -0.457 29.342 29.700 0.164 0.000 1.047 236 E HN 0.406 nan 8.360 nan 0.000 0.477 237 W N 1.189 122.592 121.300 0.171 0.000 5.566 237 W HA -0.171 4.489 4.660 -0.000 0.000 0.432 237 W C 0.711 177.330 176.519 0.167 0.000 1.749 237 W CA -0.315 57.131 57.345 0.169 0.000 0.922 237 W CB -0.579 29.009 29.460 0.214 0.000 2.934 237 W HN 0.430 nan 8.180 nan 0.000 1.206 238 G N 2.357 111.390 108.800 0.387 0.000 2.554 238 G HA2 0.366 4.326 3.960 -0.000 0.000 0.238 238 G HA3 0.366 4.326 3.960 -0.000 0.000 0.238 238 G C 0.395 175.400 174.900 0.176 0.000 1.259 238 G CA -0.630 44.618 45.100 0.246 0.000 0.843 238 G HN 0.227 nan 8.290 nan 0.000 0.582 239 R N 0.034 120.643 120.500 0.181 0.000 2.553 239 R HA 0.353 4.693 4.340 -0.000 0.000 0.263 239 R C -0.080 176.276 176.300 0.094 0.000 1.066 239 R CA -0.668 55.512 56.100 0.133 0.000 1.135 239 R CB 1.161 31.600 30.300 0.232 0.000 1.148 239 R HN 0.543 nan 8.270 nan 0.000 0.558 240 K N 0.925 121.331 120.400 0.011 0.000 2.339 240 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 240 K C -1.194 175.374 176.600 -0.053 0.000 0.986 240 K CA -0.070 56.212 56.287 -0.010 0.000 0.866 240 K CB 1.031 33.504 32.500 -0.045 0.000 1.103 240 K HN 0.551 nan 8.250 nan 0.000 0.441 241 S N 2.790 118.485 115.700 -0.008 0.000 2.567 241 S HA 0.236 4.706 4.470 -0.000 0.000 0.270 241 S C -0.212 174.384 174.600 -0.006 0.000 1.152 241 S CA -0.773 57.397 58.200 -0.051 0.000 0.835 241 S CB 1.118 64.207 63.200 -0.185 0.000 1.115 241 S HN 0.748 nan 8.310 nan 0.000 0.459 242 N N 0.475 119.128 118.700 -0.078 0.000 2.457 242 N HA 0.080 4.820 4.740 -0.000 0.000 0.180 242 N C -0.409 174.924 175.510 -0.294 0.000 1.050 242 N CA 0.902 53.831 53.050 -0.201 0.000 0.906 242 N CB -0.150 38.137 38.487 -0.333 0.000 0.968 242 N HN 0.548 nan 8.380 nan 0.000 0.445 243 Y N 1.191 121.467 120.300 -0.040 0.000 2.403 243 Y HA 0.272 4.822 4.550 -0.000 0.000 0.323 243 Y C 0.533 176.533 175.900 0.167 0.000 1.226 243 Y CA -0.796 57.294 58.100 -0.017 0.000 1.235 243 Y CB 1.012 39.449 38.460 -0.038 0.000 1.248 243 Y HN -0.175 nan 8.280 nan 0.000 0.489 244 E N 3.940 124.275 120.200 0.224 0.000 2.204 244 E HA 0.270 4.620 4.350 -0.000 0.000 0.276 244 E C -2.589 173.903 176.600 -0.179 0.000 0.974 244 E CA -2.455 53.980 56.400 0.059 0.000 0.815 244 E CB 0.838 30.570 29.700 0.054 0.000 1.119 244 E HN 0.273 nan 8.360 nan 0.000 0.393 245 P HA -0.115 nan 4.420 nan 0.000 0.262 245 P C 0.594 177.669 177.300 -0.375 0.000 1.182 245 P CA 0.944 63.502 63.100 -0.903 0.000 0.761 245 P CB 0.821 32.023 31.700 -0.830 0.000 0.795 246 G N 2.687 111.285 108.800 -0.335 0.000 2.436 246 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.204 246 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.204 246 G C -0.146 174.574 174.900 -0.299 0.000 1.026 246 G CA -0.419 44.337 45.100 -0.573 0.000 0.658 246 G HN 0.561 nan 8.290 nan 0.000 0.499 247 E N 2.612 122.690 120.200 -0.203 0.000 2.360 247 E HA 0.296 4.646 4.350 -0.000 0.000 0.269 247 E C -1.362 175.070 176.600 -0.280 0.000 1.022 247 E CA -1.233 54.937 56.400 -0.382 0.000 0.887 247 E CB 1.613 31.279 29.700 -0.057 0.000 0.990 247 E HN 0.204 nan 8.360 nan 0.000 0.426 248 P HA -0.173 nan 4.420 nan 0.000 0.223 248 P C 1.070 178.244 177.300 -0.211 0.000 1.144 248 P CA 1.014 64.017 63.100 -0.162 0.000 0.783 248 P CB 0.151 31.792 31.700 -0.098 0.000 0.771 249 G N -1.226 107.331 108.800 -0.406 0.000 2.679 249 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.212 249 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.212 249 G C 0.198 174.497 174.900 -1.002 0.000 1.137 249 G CA -0.362 44.054 45.100 -1.141 0.000 0.787 249 G HN 0.198 nan 8.290 nan 0.000 0.534 250 F N 2.055 121.672 119.950 -0.554 0.000 2.543 250 F HA 0.359 4.886 4.527 0.000 0.000 0.375 250 F C -1.852 173.671 175.800 -0.462 0.000 1.075 250 F CA -2.669 55.076 58.000 -0.424 0.000 1.225 250 F CB 1.100 39.864 39.000 -0.394 0.000 1.099 250 F HN -0.117 nan 8.300 nan 0.000 0.561 251 P HA 0.027 nan 4.420 nan 0.000 0.268 251 P C -1.503 175.482 177.300 -0.525 0.000 1.282 251 P CA 0.366 63.106 63.100 -0.601 0.000 0.880 251 P CB -0.189 31.167 31.700 -0.573 0.000 0.971 252 W N 2.285 123.556 121.300 -0.048 0.000 2.587 252 W HA 0.289 4.949 4.660 -0.000 0.000 0.324 252 W C 0.714 177.250 176.519 0.027 0.000 1.040 252 W CA -0.775 56.596 57.345 0.045 0.000 1.222 252 W CB 1.268 30.782 29.460 0.090 0.000 1.381 252 W HN 0.187 nan 8.180 nan 0.000 0.483 253 N N 4.931 123.822 118.700 0.318 0.000 2.971 253 N HA 0.145 4.885 4.740 -0.000 0.000 0.294 253 N C -0.870 174.759 175.510 0.197 0.000 1.210 253 N CA 0.339 53.504 53.050 0.190 0.000 1.157 253 N CB -0.214 38.361 38.487 0.147 0.000 1.450 253 N HN 0.401 nan 8.380 nan 0.000 0.527 254 I N 1.686 122.375 120.570 0.199 0.000 2.493 254 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 254 I C -0.019 176.188 176.117 0.150 0.000 0.998 254 I CA -0.689 60.729 61.300 0.197 0.000 1.137 254 I CB 1.673 39.810 38.000 0.228 0.000 1.310 254 I HN -0.056 nan 8.210 nan 0.000 0.445 255 K N 4.305 124.778 120.400 0.121 0.000 2.498 255 K HA 0.337 4.656 4.320 -0.000 0.000 0.254 255 K C -1.040 175.543 176.600 -0.028 0.000 0.933 255 K CA -1.035 55.284 56.287 0.054 0.000 0.806 255 K CB 2.899 35.402 32.500 0.005 0.000 1.301 255 K HN 0.411 nan 8.250 nan 0.000 0.432 256 K N 3.048 123.357 120.400 -0.151 0.000 2.338 256 K HA 0.015 4.335 4.320 -0.000 0.000 0.290 256 K C -0.541 175.854 176.600 -0.342 0.000 1.069 256 K CA -0.224 55.727 56.287 -0.560 0.000 0.941 256 K CB 0.134 32.242 32.500 -0.654 0.000 1.023 256 K HN 0.491 nan 8.250 nan 0.000 0.477 257 D N 4.265 124.471 120.400 -0.324 0.000 2.362 257 D HA -0.065 4.575 4.640 -0.000 0.000 0.238 257 D C -0.242 175.949 176.300 -0.183 0.000 1.212 257 D CA -0.374 53.502 54.000 -0.206 0.000 0.902 257 D CB 0.487 41.181 40.800 -0.177 0.000 1.180 257 D HN 0.390 nan 8.370 nan 0.000 0.445 258 K N 0.576 120.901 120.400 -0.125 0.000 2.608 258 K HA -0.233 4.087 4.320 -0.000 0.000 0.272 258 K C -0.435 176.101 176.600 -0.106 0.000 0.994 258 K CA 0.342 56.569 56.287 -0.100 0.000 1.047 258 K CB -0.202 32.253 32.500 -0.075 0.000 0.809 258 K HN 0.511 nan 8.250 nan 0.000 0.486 259 D N 1.080 121.429 120.400 -0.086 0.000 7.491 259 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 259 D C 0.014 176.263 176.300 -0.084 0.000 1.534 259 D CA 1.736 55.689 54.000 -0.078 0.000 0.959 259 D CB -0.613 40.154 40.800 -0.056 0.000 1.627 259 D HN 0.687 nan 8.370 nan 0.000 0.942 260 A N 2.423 125.178 122.820 -0.109 0.000 2.515 260 A HA 0.306 4.626 4.320 -0.000 0.000 0.292 260 A C 0.511 178.015 177.584 -0.134 0.000 1.065 260 A CA -0.738 51.235 52.037 -0.108 0.000 0.641 260 A CB 0.840 19.776 19.000 -0.107 0.000 1.306 260 A HN 0.202 nan 8.150 nan 0.000 0.441 261 N N -0.042 118.596 118.700 -0.102 0.000 2.373 261 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 261 N C 0.661 176.185 175.510 0.024 0.000 1.082 261 N CA 1.060 54.071 53.050 -0.066 0.000 0.885 261 N CB 0.469 38.889 38.487 -0.112 0.000 0.977 261 N HN 0.714 nan 8.380 nan 0.000 0.462 262 T N -0.236 114.290 114.554 -0.046 0.000 2.849 262 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 262 T C -0.877 173.639 174.700 -0.307 0.000 1.004 262 T CA -0.073 62.022 62.100 -0.008 0.000 1.021 262 T CB 0.435 69.272 68.868 -0.052 0.000 1.013 262 T HN -0.061 nan 8.240 nan 0.000 0.527 263 Y N 0.021 120.016 120.300 -0.509 0.000 2.602 263 Y HA 0.615 5.165 4.550 -0.000 0.000 0.342 263 Y C 0.358 175.597 175.900 -1.103 0.000 1.029 263 Y CA -0.899 56.782 58.100 -0.699 0.000 1.080 263 Y CB 2.384 40.453 38.460 -0.650 0.000 1.284 263 Y HN 0.585 nan 8.280 nan 0.000 0.485 264 S N 1.364 116.804 115.700 -0.435 0.000 2.570 264 S HA 0.760 5.230 4.470 -0.000 0.000 0.286 264 S C -1.880 172.777 174.600 0.096 0.000 1.099 264 S CA -0.620 57.456 58.200 -0.207 0.000 0.913 264 S CB 2.048 65.182 63.200 -0.110 0.000 1.085 264 S HN 0.514 nan 8.310 nan 0.000 0.480 265 L N 1.410 122.788 121.223 0.258 0.000 2.393 265 L HA 0.862 5.202 4.340 -0.000 0.000 0.260 265 L C -1.183 175.774 176.870 0.146 0.000 1.002 265 L CA 0.155 55.133 54.840 0.230 0.000 0.818 265 L CB 2.372 44.578 42.059 0.246 0.000 1.369 265 L HN 0.600 nan 8.230 nan 0.000 0.412 266 T N 2.518 117.165 114.554 0.154 0.000 2.965 266 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 266 T C -1.718 173.103 174.700 0.201 0.000 0.991 266 T CA -0.228 61.956 62.100 0.141 0.000 1.001 266 T CB 0.810 69.739 68.868 0.101 0.000 0.984 266 T HN 0.678 nan 8.240 nan 0.000 0.446 267 D N 2.759 123.312 120.400 0.254 0.000 2.344 267 D HA 0.594 5.234 4.640 -0.000 0.000 0.239 267 D C -0.884 175.617 176.300 0.334 0.000 1.064 267 D CA -0.508 53.711 54.000 0.365 0.000 0.829 267 D CB 1.013 42.136 40.800 0.538 0.000 1.129 267 D HN 0.187 nan 8.370 nan 0.000 0.506 268 L N 3.794 125.125 121.223 0.180 0.000 2.344 268 L HA 0.727 5.067 4.340 -0.000 0.000 0.272 268 L C -1.206 175.572 176.870 -0.153 0.000 1.035 268 L CA -0.631 54.224 54.840 0.025 0.000 0.807 268 L CB 1.902 43.958 42.059 -0.006 0.000 1.237 268 L HN 0.308 nan 8.230 nan 0.000 0.442 269 V N 3.814 123.517 119.914 -0.353 0.000 2.733 269 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 269 V C -0.423 175.450 176.094 -0.368 0.000 1.084 269 V CA -0.883 61.102 62.300 -0.525 0.000 0.905 269 V CB 1.971 33.109 31.823 -1.141 0.000 1.010 269 V HN 0.559 nan 8.190 nan 0.000 0.424 270 R N 2.184 122.500 120.500 -0.307 0.000 2.325 270 R HA 0.219 4.559 4.340 -0.000 0.000 0.323 270 R C 0.140 176.303 176.300 -0.229 0.000 1.177 270 R CA -0.098 55.865 56.100 -0.228 0.000 1.018 270 R CB 0.567 30.745 30.300 -0.204 0.000 1.070 270 R HN 0.781 nan 8.270 nan 0.000 0.495 271 T N 3.540 117.996 114.554 -0.163 0.000 4.647 271 T HA 0.014 4.364 4.350 -0.000 0.000 0.224 271 T C 0.502 175.172 174.700 -0.051 0.000 0.928 271 T CA 0.416 62.463 62.100 -0.087 0.000 0.969 271 T CB -0.312 68.533 68.868 -0.039 0.000 1.425 271 T HN 0.351 nan 8.240 nan 0.000 1.045 272 T N 1.359 115.859 114.554 -0.088 0.000 2.855 272 T HA 0.015 4.365 4.350 -0.000 0.000 0.314 272 T C 1.615 176.328 174.700 0.021 0.000 1.077 272 T CA -0.321 61.747 62.100 -0.054 0.000 1.095 272 T CB 0.843 69.650 68.868 -0.101 0.000 0.987 272 T HN 0.364 nan 8.240 nan 0.000 0.546 273 S N 0.251 115.969 115.700 0.029 0.000 2.603 273 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 273 S C 1.707 176.366 174.600 0.098 0.000 0.972 273 S CA 0.578 58.814 58.200 0.060 0.000 0.935 273 S CB -0.330 62.894 63.200 0.040 0.000 0.769 273 S HN 0.546 nan 8.310 nan 0.000 0.536 274 K N 1.158 121.626 120.400 0.114 0.000 2.063 274 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 274 K C 1.515 178.280 176.600 0.275 0.000 1.048 274 K CA 1.324 57.717 56.287 0.177 0.000 0.928 274 K CB -0.486 32.119 32.500 0.176 0.000 0.713 274 K HN 0.620 nan 8.250 nan 0.000 0.442 275 M N -0.224 119.606 119.600 0.384 0.000 1.675 275 M HA 0.005 4.485 4.480 -0.000 0.000 0.143 275 M C 0.584 176.983 176.300 0.165 0.000 1.189 275 M CA 0.942 56.457 55.300 0.358 0.000 0.675 275 M CB 0.180 33.071 32.600 0.486 0.000 0.986 275 M HN -0.013 nan 8.290 nan 0.000 0.353 276 S N -2.936 112.826 115.700 0.103 0.000 2.795 276 S HA 0.309 4.779 4.470 -0.000 0.000 0.230 276 S C -0.239 174.381 174.600 0.034 0.000 0.749 276 S CA -0.249 57.986 58.200 0.057 0.000 1.066 276 S CB -0.413 62.805 63.200 0.030 0.000 1.466 276 S HN 0.744 nan 8.310 nan 0.000 0.502 277 S N 1.109 116.845 115.700 0.060 0.000 2.506 277 S HA 0.282 4.752 4.470 -0.000 0.000 0.255 277 S C -0.385 174.283 174.600 0.114 0.000 0.976 277 S CA 0.184 58.420 58.200 0.060 0.000 1.493 277 S CB 0.489 63.694 63.200 0.008 0.000 1.241 277 S HN 0.740 nan 8.310 nan 0.000 0.655 278 Q N 1.678 121.567 119.800 0.148 0.000 2.867 278 Q HA -0.108 4.232 4.340 -0.000 0.000 0.141 278 Q C -2.881 173.263 176.000 0.240 0.000 1.519 278 Q CA 0.062 55.974 55.803 0.182 0.000 0.471 278 Q CB -0.134 28.686 28.738 0.137 0.000 0.652 278 Q HN 0.237 nan 8.270 nan 0.000 0.319 279 P HA 0.113 nan 4.420 nan 0.000 0.269 279 P C -0.659 176.913 177.300 0.453 0.000 1.217 279 P CA -0.261 63.117 63.100 0.464 0.000 0.783 279 P CB 1.073 33.190 31.700 0.696 0.000 0.898 280 V N 2.139 122.275 119.914 0.370 0.000 2.769 280 V HA 0.342 4.462 4.120 -0.000 0.000 0.312 280 V C -0.712 175.358 176.094 -0.040 0.000 1.061 280 V CA -0.847 61.538 62.300 0.142 0.000 0.931 280 V CB 1.932 33.740 31.823 -0.025 0.000 1.010 280 V HN 0.843 nan 8.190 nan 0.000 0.433 281 c N 6.544 124.963 118.600 -0.302 0.000 2.325 281 c HA 0.712 5.282 4.570 -0.000 0.000 0.347 281 c C -0.152 173.705 174.090 -0.389 0.000 1.263 281 c CA -0.376 55.520 56.329 -0.722 0.000 1.806 281 c CB -0.251 41.747 42.510 -0.853 0.000 2.405 281 c HN 0.728 nan 8.230 nan 0.000 0.537 282 V N 7.759 127.427 119.914 -0.410 0.000 2.347 282 V HA 0.369 4.489 4.120 -0.000 0.000 0.280 282 V C 0.031 175.841 176.094 -0.474 0.000 1.021 282 V CA -0.393 61.662 62.300 -0.410 0.000 0.847 282 V CB 1.305 32.880 31.823 -0.414 0.000 0.990 282 V HN 0.696 nan 8.190 nan 0.000 0.444 283 V N 5.947 125.604 119.914 -0.429 0.000 2.370 283 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 283 V C -0.502 175.287 176.094 -0.510 0.000 1.029 283 V CA -0.311 61.770 62.300 -0.365 0.000 0.870 283 V CB 1.170 32.872 31.823 -0.202 0.000 0.984 283 V HN 0.669 nan 8.190 nan 0.000 0.451 284 F N 4.738 124.542 119.950 -0.243 0.000 2.385 284 F HA 0.634 5.161 4.527 -0.000 0.000 0.360 284 F C 0.149 175.851 175.800 -0.162 0.000 1.122 284 F CA -0.205 57.677 58.000 -0.196 0.000 1.090 284 F CB 0.952 39.826 39.000 -0.210 0.000 1.150 284 F HN 0.608 nan 8.300 nan 0.000 0.472 285 H N 0.608 119.626 119.070 -0.086 0.000 3.037 285 H HA 0.284 4.840 4.556 -0.000 0.000 0.355 285 H C 0.220 175.510 175.328 -0.063 0.000 1.263 285 H CA -0.654 55.305 56.048 -0.149 0.000 1.129 285 H CB 1.470 31.079 29.762 -0.255 0.000 1.861 285 H HN 0.422 nan 8.280 nan 0.000 0.546 286 D N 0.572 120.521 120.400 -0.752 0.000 2.116 286 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 286 D C 0.466 176.717 176.300 -0.083 0.000 0.998 286 D CA 2.134 55.923 54.000 -0.352 0.000 0.836 286 D CB -0.227 40.337 40.800 -0.394 0.000 0.951 286 D HN 0.633 nan 8.370 nan 0.000 0.449 287 T N -0.142 114.478 114.554 0.110 0.000 2.910 287 T HA 0.361 4.711 4.350 -0.000 0.000 0.293 287 T C 0.722 175.510 174.700 0.146 0.000 1.015 287 T CA -0.885 61.323 62.100 0.180 0.000 1.094 287 T CB 1.252 70.276 68.868 0.260 0.000 0.968 287 T HN 0.414 nan 8.240 nan 0.000 0.521 288 L N -0.200 121.070 121.223 0.078 0.000 3.639 288 L HA -0.200 4.140 4.340 -0.000 0.000 0.648 288 L C 0.675 177.553 176.870 0.014 0.000 1.130 288 L CA 0.662 55.525 54.840 0.039 0.000 1.057 288 L CB -3.006 39.075 42.059 0.037 0.000 1.428 288 L HN 1.026 nan 8.230 nan 0.000 0.829 289 E N 1.664 121.877 120.200 0.021 0.000 2.217 289 E HA -0.074 4.276 4.350 -0.000 0.000 0.219 289 E C 1.012 177.610 176.600 -0.004 0.000 1.070 289 E CA 2.585 59.009 56.400 0.039 0.000 0.889 289 E CB 0.055 29.795 29.700 0.067 0.000 0.768 289 E HN 1.012 nan 8.360 nan 0.000 0.465 290 A N 0.606 123.355 122.820 -0.117 0.000 2.495 290 A HA 0.252 4.572 4.320 -0.000 0.000 0.297 290 A C -1.067 176.312 177.584 -0.341 0.000 1.036 290 A CA -0.603 51.183 52.037 -0.419 0.000 0.982 290 A CB 1.013 19.712 19.000 -0.501 0.000 1.476 290 A HN 0.017 nan 8.150 nan 0.000 0.393 291 Q N 0.818 120.403 119.800 -0.359 0.000 2.306 291 Q HA 0.689 5.029 4.340 -0.000 0.000 0.265 291 Q C -0.681 174.998 176.000 -0.534 0.000 1.022 291 Q CA -0.919 54.654 55.803 -0.383 0.000 0.853 291 Q CB 2.758 31.282 28.738 -0.357 0.000 1.327 291 Q HN 0.593 nan 8.270 nan 0.000 0.449 292 V N 2.129 121.667 119.914 -0.627 0.000 2.532 292 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 292 V C -1.107 174.475 176.094 -0.853 0.000 1.041 292 V CA -0.613 61.338 62.300 -0.582 0.000 0.926 292 V CB 0.697 32.244 31.823 -0.460 0.000 0.992 292 V HN 0.620 nan 8.190 nan 0.000 0.457 293 Y N 1.529 121.652 120.300 -0.295 0.000 2.457 293 Y HA 0.634 5.184 4.550 -0.000 0.000 0.343 293 Y C 0.603 176.357 175.900 -0.244 0.000 0.994 293 Y CA -0.679 57.271 58.100 -0.250 0.000 1.031 293 Y CB 2.441 40.771 38.460 -0.216 0.000 1.246 293 Y HN 0.808 nan 8.280 nan 0.000 0.449 294 T N -2.073 112.421 114.554 -0.100 0.000 2.708 294 T HA 0.651 5.001 4.350 -0.000 0.000 0.256 294 T C 0.027 174.710 174.700 -0.028 0.000 0.946 294 T CA -0.468 61.559 62.100 -0.121 0.000 1.039 294 T CB 0.900 69.580 68.868 -0.315 0.000 1.557 294 T HN 1.597 nan 8.240 nan 0.000 0.576 295 c N -0.630 117.948 118.600 -0.036 0.000 0.168 295 c HA 0.165 4.734 4.570 -0.000 0.000 0.017 295 c C 0.218 174.335 174.090 0.044 0.000 0.171 295 c CA -0.650 55.678 56.329 -0.001 0.000 0.499 295 c CB -2.667 39.833 42.510 -0.016 0.000 3.212 295 c HN 1.210 nan 8.230 nan 0.000 1.118 296 S N 0.745 116.469 115.700 0.040 0.000 3.137 296 S HA 0.841 5.311 4.470 -0.000 0.000 0.292 296 S C 0.644 175.261 174.600 0.029 0.000 1.041 296 S CA 0.405 58.633 58.200 0.047 0.000 0.956 296 S CB 1.002 64.235 63.200 0.055 0.000 1.360 296 S HN 1.416 nan 8.310 nan 0.000 0.690 297 E N -0.245 119.970 120.200 0.025 0.000 4.976 297 E HA -0.212 4.138 4.350 -0.000 0.000 0.222 297 E C 0.600 177.209 176.600 0.015 0.000 0.944 297 E CA 2.241 58.651 56.400 0.017 0.000 1.778 297 E CB -1.506 28.203 29.700 0.014 0.000 1.790 297 E HN 1.195 nan 8.360 nan 0.000 0.404 298 G N -1.917 106.894 108.800 0.018 0.000 2.456 298 G HA2 0.001 3.961 3.960 -0.000 0.000 0.208 298 G HA3 0.001 3.961 3.960 -0.000 0.000 0.208 298 G C 0.391 175.299 174.900 0.013 0.000 1.004 298 G CA 0.163 45.273 45.100 0.016 0.000 0.791 298 G HN 0.840 nan 8.290 nan 0.000 0.537 299 c N 0.000 118.608 118.600 0.014 0.000 2.653 299 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 299 c CA 0.000 56.333 56.329 0.007 0.000 1.963 299 c CB 0.000 42.514 42.510 0.007 0.000 2.134 299 c HN 0.000 nan 8.230 nan 0.000 0.568