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 3a45_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEGPEVALTA DILEKYFKGK TLEYIDFISG RYSKSEPEGY DDFIANLPLK DATA SEQUENCE VSNVDTKGKF LWFELFDPND KSNKWYIWNT FGLTGMWSLF EAKYTRAVLS DATA SEQUENCE FDNELMAYFS DMRNFGTFKF SNSEKELKRK LNELGPDFLK NDDIDISKIK DATA SEQUENCE KYKQPIVALL MDQKKIGSGL GNYLVAEILY RAKIDPHKLG SNLTDQEIEN DATA SEQUENCE LWYWIKYETK LAYDSNHIGY MVNLENESSK IGRKNYHPNI HPTEKEFDFL DATA SEQUENCE VYRKKKDPNG NKVIADKIIG SGKNKRTTYW APAIQKLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.163 63.100 0.105 0.000 0.800 2 P CB 0.000 31.923 31.700 0.371 0.000 0.726 3 E N -0.441 119.769 120.200 0.015 0.000 2.396 3 E HA 0.528 4.879 4.350 0.002 0.000 0.251 3 E C 1.227 177.787 176.600 -0.066 0.000 0.949 3 E CA -0.622 55.723 56.400 -0.092 0.000 0.834 3 E CB 0.924 30.464 29.700 -0.267 0.000 1.309 3 E HN 0.530 nan 8.360 nan 0.000 0.405 4 G N 1.183 109.932 108.800 -0.085 0.000 2.624 4 G HA2 -0.257 3.704 3.960 0.002 0.000 0.221 4 G HA3 -0.257 3.704 3.960 0.002 0.000 0.221 4 G C -1.078 173.812 174.900 -0.017 0.000 1.169 4 G CA 1.279 46.341 45.100 -0.063 0.000 0.771 4 G HN 0.368 nan 8.290 nan 0.000 0.598 5 P HA -0.051 nan 4.420 nan 0.000 0.215 5 P C 1.613 179.047 177.300 0.223 0.000 1.157 5 P CA 1.633 64.833 63.100 0.166 0.000 0.874 5 P CB -0.030 31.771 31.700 0.168 0.000 0.790 6 E N -0.880 119.438 120.200 0.196 0.000 2.077 6 E HA -0.117 4.234 4.350 0.002 0.000 0.193 6 E C 1.997 178.744 176.600 0.245 0.000 0.989 6 E CA 0.933 57.485 56.400 0.253 0.000 0.800 6 E CB -1.157 28.737 29.700 0.324 0.000 0.746 6 E HN -0.017 nan 8.360 nan 0.000 0.452 7 V N 0.865 120.815 119.914 0.059 0.000 2.343 7 V HA -0.275 3.846 4.120 0.002 0.000 0.247 7 V C 2.180 178.284 176.094 0.018 0.000 1.051 7 V CA 1.834 64.059 62.300 -0.125 0.000 1.036 7 V CB -0.806 30.756 31.823 -0.434 0.000 0.654 7 V HN 0.355 nan 8.190 nan 0.000 0.451 8 A N -0.312 122.535 122.820 0.044 0.000 1.898 8 A HA -0.136 4.185 4.320 0.002 0.000 0.216 8 A C 2.133 179.852 177.584 0.225 0.000 1.181 8 A CA 1.794 53.873 52.037 0.070 0.000 0.620 8 A CB -0.497 18.504 19.000 0.001 0.000 0.819 8 A HN 0.435 nan 8.150 nan 0.000 0.442 9 L N -0.202 121.214 121.223 0.322 0.000 2.056 9 L HA -0.077 4.264 4.340 0.002 0.000 0.207 9 L C 2.407 179.391 176.870 0.190 0.000 1.078 9 L CA 2.698 57.697 54.840 0.264 0.000 0.749 9 L CB -1.074 41.078 42.059 0.156 0.000 0.901 9 L HN 0.353 nan 8.230 nan 0.000 0.433 10 T N -0.127 114.569 114.554 0.238 0.000 2.746 10 T HA -0.158 4.193 4.350 0.002 0.000 0.267 10 T C 1.902 176.670 174.700 0.114 0.000 1.039 10 T CA 1.326 63.579 62.100 0.255 0.000 1.142 10 T CB -0.476 68.684 68.868 0.487 0.000 0.866 10 T HN 0.521 nan 8.240 nan 0.000 0.444 11 A N 2.036 124.885 122.820 0.047 0.000 1.898 11 A HA -0.143 4.178 4.320 0.002 0.000 0.216 11 A C 2.107 179.640 177.584 -0.086 0.000 1.181 11 A CA 1.663 53.627 52.037 -0.121 0.000 0.620 11 A CB -0.613 18.270 19.000 -0.193 0.000 0.819 11 A HN 0.361 nan 8.150 nan 0.000 0.442 12 D N 0.043 120.446 120.400 0.005 0.000 2.123 12 D HA -0.145 4.496 4.640 0.002 0.000 0.196 12 D C 1.720 178.024 176.300 0.006 0.000 0.992 12 D CA 1.240 55.246 54.000 0.010 0.000 0.833 12 D CB -0.393 40.451 40.800 0.074 0.000 0.954 12 D HN 0.362 nan 8.370 nan 0.000 0.455 13 I N 0.841 121.448 120.570 0.061 0.000 2.226 13 I HA -0.184 3.987 4.170 0.002 0.000 0.245 13 I C 2.512 178.723 176.117 0.157 0.000 1.100 13 I CA 0.671 62.046 61.300 0.126 0.000 1.374 13 I CB -0.593 37.522 38.000 0.191 0.000 1.057 13 I HN 0.004 nan 8.210 nan 0.000 0.413 14 L N -0.313 120.973 121.223 0.106 0.000 2.083 14 L HA -0.195 4.146 4.340 0.002 0.000 0.209 14 L C 2.474 179.400 176.870 0.093 0.000 1.083 14 L CA 1.270 56.212 54.840 0.169 0.000 0.752 14 L CB -0.519 41.490 42.059 -0.083 0.000 0.899 14 L HN 0.322 nan 8.230 nan 0.000 0.433 15 E N 0.104 120.277 120.200 -0.046 0.000 2.072 15 E HA -0.255 4.096 4.350 0.002 0.000 0.190 15 E C 2.123 178.655 176.600 -0.113 0.000 0.982 15 E CA 0.896 57.252 56.400 -0.072 0.000 0.803 15 E CB 0.035 29.676 29.700 -0.097 0.000 0.755 15 E HN 0.334 nan 8.360 nan 0.000 0.453 16 K N 0.202 120.506 120.400 -0.160 0.000 2.074 16 K HA -0.207 4.114 4.320 0.002 0.000 0.209 16 K C 1.564 177.854 176.600 -0.517 0.000 1.048 16 K CA 1.535 57.627 56.287 -0.324 0.000 0.926 16 K CB -0.065 32.200 32.500 -0.392 0.000 0.713 16 K HN 0.127 nan 8.250 nan 0.000 0.444 17 Y N -1.673 118.386 120.300 -0.402 0.000 2.503 17 Y HA 0.095 4.646 4.550 0.002 0.000 0.277 17 Y C 1.097 176.380 175.900 -1.029 0.000 1.102 17 Y CA 0.360 57.997 58.100 -0.772 0.000 1.261 17 Y CB 0.521 38.304 38.460 -1.128 0.000 1.096 17 Y HN 0.005 nan 8.280 nan 0.000 0.546 18 F N -0.759 119.147 119.950 -0.072 0.000 2.784 18 F HA 0.254 4.782 4.527 0.002 0.000 0.323 18 F C 0.836 176.591 175.800 -0.074 0.000 1.085 18 F CA -0.848 57.016 58.000 -0.228 0.000 1.196 18 F CB 0.007 38.809 39.000 -0.331 0.000 1.053 18 F HN -0.388 nan 8.300 nan 0.000 0.578 19 K N 0.924 121.369 120.400 0.075 0.000 2.451 19 K HA 0.336 4.657 4.320 0.002 0.000 0.280 19 K C 1.299 177.954 176.600 0.091 0.000 1.020 19 K CA 1.151 57.491 56.287 0.089 0.000 1.008 19 K CB 0.173 32.686 32.500 0.022 0.000 0.917 19 K HN 0.409 nan 8.250 nan 0.000 0.478 20 G N 2.850 111.744 108.800 0.157 0.000 2.199 20 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 20 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 20 G C -0.243 174.743 174.900 0.144 0.000 0.982 20 G CA 0.123 45.315 45.100 0.154 0.000 0.632 20 G HN 0.542 nan 8.290 nan 0.000 0.529 21 K N 0.943 121.442 120.400 0.165 0.000 2.098 21 K HA 0.570 4.891 4.320 0.002 0.000 0.257 21 K C 0.103 176.878 176.600 0.292 0.000 0.999 21 K CA -0.224 56.182 56.287 0.197 0.000 0.924 21 K CB 0.863 33.449 32.500 0.143 0.000 1.028 21 K HN 0.097 nan 8.250 nan 0.000 0.466 22 T N 2.427 117.141 114.554 0.265 0.000 2.728 22 T HA 0.182 4.533 4.350 0.002 0.000 0.296 22 T C -0.066 174.754 174.700 0.201 0.000 0.940 22 T CA -0.564 61.635 62.100 0.164 0.000 1.013 22 T CB 0.182 69.083 68.868 0.055 0.000 0.912 22 T HN 0.224 nan 8.240 nan 0.000 0.484 23 L N 4.053 125.282 121.223 0.011 0.000 2.319 23 L HA 0.317 4.658 4.340 0.002 0.000 0.280 23 L C 0.962 177.632 176.870 -0.334 0.000 1.099 23 L CA 0.504 55.090 54.840 -0.422 0.000 0.828 23 L CB 0.349 42.134 42.059 -0.457 0.000 1.150 23 L HN 0.646 nan 8.230 nan 0.000 0.442 24 E N 3.908 123.917 120.200 -0.318 0.000 2.372 24 E HA 0.086 4.437 4.350 0.002 0.000 0.201 24 E C -0.908 175.614 176.600 -0.129 0.000 0.938 24 E CA 0.212 56.495 56.400 -0.194 0.000 0.944 24 E CB 0.696 30.336 29.700 -0.100 0.000 0.937 24 E HN 0.570 nan 8.360 nan 0.000 0.495 25 Y N -0.424 119.660 120.300 -0.360 0.000 2.641 25 Y HA 0.379 4.930 4.550 0.002 0.000 0.333 25 Y C -1.804 173.921 175.900 -0.292 0.000 1.174 25 Y CA -0.898 57.016 58.100 -0.309 0.000 1.057 25 Y CB 1.417 39.742 38.460 -0.223 0.000 1.322 25 Y HN -0.231 nan 8.280 nan 0.000 0.457 26 I N 4.002 124.264 120.570 -0.514 0.000 2.499 26 I HA 0.334 4.505 4.170 0.002 0.000 0.288 26 I C -1.532 174.458 176.117 -0.211 0.000 1.048 26 I CA -0.721 60.380 61.300 -0.330 0.000 1.062 26 I CB 1.904 39.750 38.000 -0.256 0.000 1.238 26 I HN 0.469 nan 8.210 nan 0.000 0.426 27 D N 6.092 126.377 120.400 -0.192 0.000 2.375 27 D HA 0.375 5.016 4.640 0.002 0.000 0.247 27 D C -1.031 175.069 176.300 -0.334 0.000 1.061 27 D CA -0.195 53.765 54.000 -0.066 0.000 0.834 27 D CB 2.432 43.268 40.800 0.060 0.000 1.247 27 D HN 0.191 nan 8.370 nan 0.000 0.489 28 F N 2.343 122.255 119.950 -0.064 0.000 2.291 28 F HA 0.217 4.746 4.527 0.003 0.000 0.368 28 F C 1.848 177.638 175.800 -0.017 0.000 1.085 28 F CA -0.665 57.290 58.000 -0.076 0.000 1.165 28 F CB 0.439 39.350 39.000 -0.150 0.000 1.429 28 F HN 0.347 nan 8.300 nan 0.000 0.503 29 I N -0.659 119.965 120.570 0.090 0.000 2.761 29 I HA 0.085 4.256 4.170 0.002 0.000 0.261 29 I C 0.634 176.803 176.117 0.087 0.000 1.198 29 I CA 0.402 61.750 61.300 0.080 0.000 1.482 29 I CB -0.167 37.865 38.000 0.054 0.000 1.100 29 I HN 0.409 nan 8.210 nan 0.000 0.445 30 S N -0.613 115.155 115.700 0.113 0.000 2.727 30 S HA 0.775 5.246 4.470 0.002 0.000 0.278 30 S C -0.056 174.608 174.600 0.106 0.000 1.186 30 S CA -0.228 58.027 58.200 0.092 0.000 0.836 30 S CB 1.127 64.372 63.200 0.076 0.000 1.186 30 S HN 1.123 nan 8.310 nan 0.000 0.499 31 G N 1.683 110.517 108.800 0.056 0.000 2.632 31 G HA2 -0.193 3.768 3.960 0.002 0.000 0.224 31 G HA3 -0.193 3.768 3.960 0.002 0.000 0.224 31 G C 0.360 175.231 174.900 -0.047 0.000 1.341 31 G CA 0.874 45.982 45.100 0.014 0.000 0.880 31 G HN 1.632 nan 8.290 nan 0.000 0.566 32 R N -1.503 118.901 120.500 -0.159 0.000 2.120 32 R HA 0.021 4.362 4.340 0.002 0.000 0.234 32 R C 1.960 178.044 176.300 -0.359 0.000 1.123 32 R CA 2.660 58.574 56.100 -0.310 0.000 0.975 32 R CB -0.361 29.651 30.300 -0.480 0.000 0.866 32 R HN 0.577 nan 8.270 nan 0.000 0.446 33 Y N 1.379 121.633 120.300 -0.077 0.000 2.457 33 Y HA 0.218 4.769 4.550 0.002 0.000 0.263 33 Y C 2.279 178.061 175.900 -0.195 0.000 1.164 33 Y CA 0.087 58.031 58.100 -0.260 0.000 1.274 33 Y CB 0.310 38.347 38.460 -0.706 0.000 1.097 33 Y HN 0.243 nan 8.280 nan 0.000 0.523 34 S N -0.338 115.404 115.700 0.070 0.000 2.382 34 S HA -0.164 4.307 4.470 0.002 0.000 0.228 34 S C 1.845 176.458 174.600 0.021 0.000 1.027 34 S CA 1.070 59.315 58.200 0.075 0.000 0.991 34 S CB -0.019 63.226 63.200 0.075 0.000 0.823 34 S HN 0.202 nan 8.310 nan 0.000 0.469 35 K N 1.261 121.661 120.400 0.000 0.000 2.141 35 K HA 0.308 4.629 4.320 0.002 0.000 0.202 35 K C 0.380 176.972 176.600 -0.013 0.000 1.045 35 K CA 0.487 56.772 56.287 -0.002 0.000 0.971 35 K CB -0.338 32.160 32.500 -0.003 0.000 0.795 35 K HN 0.292 nan 8.250 nan 0.000 0.459 36 S N 2.393 118.082 115.700 -0.019 0.000 2.528 36 S HA 0.234 4.705 4.470 0.002 0.000 0.303 36 S C -0.560 174.022 174.600 -0.030 0.000 1.123 36 S CA -0.482 57.711 58.200 -0.011 0.000 1.138 36 S CB 1.187 64.393 63.200 0.009 0.000 0.984 36 S HN 0.086 nan 8.310 nan 0.000 0.474 37 E N 3.057 123.170 120.200 -0.145 0.000 2.428 37 E HA 0.180 4.531 4.350 0.002 0.000 0.257 37 E C -2.214 174.220 176.600 -0.276 0.000 1.197 37 E CA -0.995 55.162 56.400 -0.405 0.000 0.974 37 E CB -0.075 29.222 29.700 -0.671 0.000 0.976 37 E HN 0.275 nan 8.360 nan 0.000 0.463 38 P HA -0.000 nan 4.420 nan 0.000 0.272 38 P C -0.834 176.461 177.300 -0.009 0.000 1.240 38 P CA -0.259 62.607 63.100 -0.390 0.000 0.791 38 P CB 0.437 31.723 31.700 -0.689 0.000 0.978 39 E N 0.977 121.175 120.200 -0.004 0.000 2.529 39 E HA 0.200 4.551 4.350 0.002 0.000 0.259 39 E C 1.236 177.937 176.600 0.169 0.000 0.966 39 E CA 1.546 57.978 56.400 0.053 0.000 0.937 39 E CB -0.913 28.779 29.700 -0.014 0.000 0.923 39 E HN 0.690 nan 8.360 nan 0.000 0.468 40 G N 3.625 112.540 108.800 0.192 0.000 2.184 40 G HA2 -0.418 3.543 3.960 0.002 0.000 0.264 40 G HA3 -0.418 3.543 3.960 0.002 0.000 0.264 40 G C 0.701 175.752 174.900 0.252 0.000 0.975 40 G CA 0.598 45.867 45.100 0.281 0.000 0.642 40 G HN 0.684 nan 8.290 nan 0.000 0.536 41 Y N 1.628 121.988 120.300 0.099 0.000 2.114 41 Y HA -0.149 4.402 4.550 0.002 0.000 0.282 41 Y C 2.415 178.189 175.900 -0.211 0.000 1.165 41 Y CA 2.568 60.565 58.100 -0.172 0.000 1.148 41 Y CB -0.149 38.269 38.460 -0.069 0.000 0.972 41 Y HN 0.317 nan 8.280 nan 0.000 0.504 42 D N 0.048 120.389 120.400 -0.097 0.000 2.104 42 D HA -0.188 4.453 4.640 0.002 0.000 0.194 42 D C 1.815 177.978 176.300 -0.230 0.000 0.994 42 D CA 1.740 55.629 54.000 -0.185 0.000 0.830 42 D CB -0.455 40.338 40.800 -0.012 0.000 0.959 42 D HN 0.462 nan 8.370 nan 0.000 0.452 43 D N -0.356 119.992 120.400 -0.087 0.000 2.144 43 D HA -0.121 4.520 4.640 0.002 0.000 0.200 43 D C 1.926 178.012 176.300 -0.358 0.000 0.978 43 D CA 0.290 54.272 54.000 -0.030 0.000 0.833 43 D CB -0.359 40.619 40.800 0.296 0.000 0.961 43 D HN 0.217 nan 8.370 nan 0.000 0.470 44 F N 1.545 120.994 119.950 -0.835 0.000 2.075 44 F HA -0.212 4.316 4.527 0.002 0.000 0.297 44 F C 2.203 177.360 175.800 -1.072 0.000 1.113 44 F CA 1.061 58.197 58.000 -1.440 0.000 1.218 44 F CB 0.009 38.172 39.000 -1.396 0.000 0.984 44 F HN -0.185 nan 8.300 nan 0.000 0.472 45 I N 1.083 121.061 120.570 -0.986 0.000 2.194 45 I HA -0.319 3.852 4.170 0.002 0.000 0.246 45 I C 2.749 178.477 176.117 -0.648 0.000 1.093 45 I CA 1.587 62.327 61.300 -0.932 0.000 1.355 45 I CB -2.116 35.337 38.000 -0.910 0.000 1.046 45 I HN 0.290 nan 8.210 nan 0.000 0.413 46 A N 0.517 123.040 122.820 -0.495 0.000 2.019 46 A HA -0.203 4.118 4.320 0.002 0.000 0.219 46 A C 2.004 179.387 177.584 -0.335 0.000 1.164 46 A CA 1.902 53.750 52.037 -0.316 0.000 0.644 46 A CB -0.820 18.063 19.000 -0.194 0.000 0.805 46 A HN 0.474 nan 8.150 nan 0.000 0.449 47 N N -0.869 117.523 118.700 -0.513 0.000 2.422 47 N HA 0.220 4.961 4.740 0.002 0.000 0.181 47 N C 0.116 175.294 175.510 -0.554 0.000 1.080 47 N CA -0.045 52.725 53.050 -0.467 0.000 0.893 47 N CB -0.044 38.131 38.487 -0.520 0.000 0.973 47 N HN 0.423 nan 8.380 nan 0.000 0.456 48 L N 1.811 122.611 121.223 -0.705 0.000 2.452 48 L HA 0.253 4.594 4.340 0.002 0.000 0.267 48 L C -1.702 174.957 176.870 -0.351 0.000 1.188 48 L CA -1.527 52.948 54.840 -0.608 0.000 0.821 48 L CB 0.152 41.797 42.059 -0.690 0.000 1.102 48 L HN 0.046 nan 8.230 nan 0.000 0.470 49 P HA 0.411 nan 4.420 nan 0.000 0.277 49 P C -1.221 175.910 177.300 -0.281 0.000 1.240 49 P CA -0.334 62.599 63.100 -0.278 0.000 0.798 49 P CB 1.543 33.136 31.700 -0.179 0.000 0.979 50 L N 0.624 121.675 121.223 -0.288 0.000 2.415 50 L HA 0.512 4.853 4.340 0.002 0.000 0.256 50 L C 0.232 176.962 176.870 -0.235 0.000 1.010 50 L CA -1.065 53.609 54.840 -0.276 0.000 0.826 50 L CB 2.349 44.258 42.059 -0.250 0.000 1.405 50 L HN 0.239 nan 8.230 nan 0.000 0.410 51 K N 0.643 120.796 120.400 -0.411 0.000 2.130 51 K HA 0.542 4.863 4.320 0.002 0.000 0.268 51 K C -1.033 175.523 176.600 -0.072 0.000 0.983 51 K CA -0.798 55.316 56.287 -0.288 0.000 0.893 51 K CB 2.304 34.495 32.500 -0.513 0.000 1.066 51 K HN 0.176 nan 8.250 nan 0.000 0.450 52 V N 2.812 122.844 119.914 0.197 0.000 2.455 52 V HA -0.021 4.100 4.120 0.002 0.000 0.273 52 V C 0.823 177.134 176.094 0.362 0.000 1.045 52 V CA 0.270 62.769 62.300 0.331 0.000 0.976 52 V CB 1.143 33.219 31.823 0.421 0.000 0.993 52 V HN 0.866 nan 8.190 nan 0.000 0.475 53 S N 4.072 120.016 115.700 0.406 0.000 2.356 53 S HA 0.101 4.572 4.470 0.002 0.000 0.219 53 S C 0.449 175.160 174.600 0.186 0.000 1.036 53 S CA 0.684 59.084 58.200 0.335 0.000 0.965 53 S CB 0.032 63.409 63.200 0.295 0.000 0.864 53 S HN 0.924 nan 8.310 nan 0.000 0.471 54 N N -1.195 117.599 118.700 0.156 0.000 2.825 54 N HA 0.533 5.274 4.740 0.002 0.000 0.253 54 N C -1.941 173.501 175.510 -0.114 0.000 1.426 54 N CA -0.696 52.366 53.050 0.020 0.000 0.851 54 N CB 1.904 40.391 38.487 0.001 0.000 1.470 54 N HN -0.144 nan 8.380 nan 0.000 0.517 55 V N 0.499 120.233 119.914 -0.301 0.000 2.398 55 V HA 0.438 4.559 4.120 0.002 0.000 0.282 55 V C -1.011 174.725 176.094 -0.597 0.000 1.014 55 V CA -0.478 61.468 62.300 -0.590 0.000 0.838 55 V CB 0.989 32.411 31.823 -0.667 0.000 1.018 55 V HN 0.652 nan 8.190 nan 0.000 0.432 56 D N 2.413 122.250 120.400 -0.939 0.000 2.414 56 D HA 0.842 5.483 4.640 0.002 0.000 0.241 56 D C -0.176 175.419 176.300 -1.175 0.000 1.008 56 D CA 0.101 53.457 54.000 -1.073 0.000 1.001 56 D CB 2.846 42.833 40.800 -1.354 0.000 1.277 56 D HN 0.658 nan 8.370 nan 0.000 0.538 57 T N -1.940 112.160 114.554 -0.756 0.000 2.843 57 T HA 0.617 4.968 4.350 0.002 0.000 0.302 57 T C -1.104 173.567 174.700 -0.049 0.000 1.232 57 T CA -0.942 60.946 62.100 -0.354 0.000 1.009 57 T CB 2.002 70.728 68.868 -0.237 0.000 1.254 57 T HN 0.295 nan 8.240 nan 0.000 0.504 58 K N 0.881 121.368 120.400 0.144 0.000 2.656 58 K HA 0.508 4.829 4.320 0.002 0.000 0.253 58 K C 0.697 177.338 176.600 0.068 0.000 1.002 58 K CA 0.268 56.632 56.287 0.128 0.000 0.880 58 K CB 0.725 33.371 32.500 0.243 0.000 1.232 58 K HN 1.428 nan 8.250 nan 0.000 0.456 59 G N 3.906 112.689 108.800 -0.028 0.000 2.561 59 G HA2 -0.365 3.596 3.960 0.002 0.000 0.289 59 G HA3 -0.365 3.596 3.960 0.002 0.000 0.289 59 G C 0.193 175.067 174.900 -0.043 0.000 1.169 59 G CA 0.398 45.478 45.100 -0.034 0.000 0.980 59 G HN 0.640 nan 8.290 nan 0.000 0.550 60 K N -0.147 120.238 120.400 -0.025 0.000 2.387 60 K HA 0.345 4.666 4.320 0.002 0.000 0.198 60 K C 0.241 176.816 176.600 -0.043 0.000 1.022 60 K CA -0.160 56.074 56.287 -0.088 0.000 1.128 60 K CB 0.484 32.941 32.500 -0.071 0.000 0.853 60 K HN 0.234 nan 8.250 nan 0.000 0.523 61 F N 2.304 122.197 119.950 -0.096 0.000 2.411 61 F HA 0.356 4.885 4.527 0.002 0.000 0.350 61 F C -0.538 175.291 175.800 0.049 0.000 1.114 61 F CA -1.372 56.615 58.000 -0.022 0.000 1.135 61 F CB 0.606 39.593 39.000 -0.021 0.000 1.120 61 F HN -0.168 nan 8.300 nan 0.000 0.495 62 L N 7.800 128.691 121.223 -0.554 0.000 2.365 62 L HA 0.644 4.985 4.340 0.002 0.000 0.273 62 L C -1.785 174.839 176.870 -0.410 0.000 1.000 62 L CA -0.566 54.036 54.840 -0.398 0.000 0.819 62 L CB 1.322 43.313 42.059 -0.113 0.000 1.284 62 L HN 0.854 nan 8.230 nan 0.000 0.418 63 W N 3.251 124.332 121.300 -0.364 0.000 3.083 63 W HA 0.683 5.344 4.660 0.002 0.000 0.333 63 W C -2.373 174.209 176.519 0.105 0.000 1.217 63 W CA -1.152 56.150 57.345 -0.071 0.000 1.170 63 W CB 0.556 29.991 29.460 -0.042 0.000 1.437 63 W HN 0.185 nan 8.180 nan 0.000 0.557 64 F N 2.283 122.433 119.950 0.334 0.000 2.443 64 F HA 0.390 4.918 4.527 0.001 0.000 0.335 64 F C 0.247 176.336 175.800 0.482 0.000 1.104 64 F CA -1.000 57.153 58.000 0.254 0.000 1.013 64 F CB 2.058 41.203 39.000 0.242 0.000 1.136 64 F HN 0.493 nan 8.300 nan 0.000 0.470 65 E N 3.976 124.493 120.200 0.528 0.000 2.158 65 E HA 0.644 4.995 4.350 0.002 0.000 0.271 65 E C -1.758 175.038 176.600 0.328 0.000 0.911 65 E CA -0.587 56.055 56.400 0.404 0.000 0.767 65 E CB 1.087 31.052 29.700 0.441 0.000 1.120 65 E HN 0.532 nan 8.360 nan 0.000 0.405 66 L N 4.023 125.397 121.223 0.251 0.000 2.309 66 L HA 0.647 4.988 4.340 0.002 0.000 0.261 66 L C -0.653 176.407 176.870 0.317 0.000 1.021 66 L CA -0.825 54.194 54.840 0.298 0.000 0.823 66 L CB 1.274 43.499 42.059 0.277 0.000 1.366 66 L HN 0.550 nan 8.230 nan 0.000 0.423 67 F N -2.347 117.677 119.950 0.123 0.000 2.643 67 F HA 0.632 5.159 4.527 0.001 0.000 0.314 67 F C -0.965 174.893 175.800 0.097 0.000 1.096 67 F CA -1.100 56.965 58.000 0.108 0.000 0.953 67 F CB 1.190 40.240 39.000 0.084 0.000 1.345 67 F HN 0.372 nan 8.300 nan 0.000 0.468 68 D N 2.184 122.683 120.400 0.164 0.000 2.280 68 D HA 0.358 4.999 4.640 0.002 0.000 0.243 68 D C -1.992 174.378 176.300 0.116 0.000 1.129 68 D CA -2.241 51.780 54.000 0.034 0.000 0.848 68 D CB 2.116 42.978 40.800 0.103 0.000 1.107 68 D HN 0.252 nan 8.370 nan 0.000 0.471 69 P HA -0.096 nan 4.420 nan 0.000 0.220 69 P C 0.244 177.628 177.300 0.140 0.000 1.144 69 P CA 1.265 64.427 63.100 0.104 0.000 0.800 69 P CB 0.438 32.136 31.700 -0.003 0.000 0.772 70 N N -1.587 117.168 118.700 0.093 0.000 2.349 70 N HA -0.029 4.712 4.740 0.002 0.000 0.202 70 N C 0.409 175.978 175.510 0.099 0.000 1.041 70 N CA -0.001 53.097 53.050 0.080 0.000 0.970 70 N CB -0.464 38.051 38.487 0.046 0.000 1.173 70 N HN -0.097 nan 8.380 nan 0.000 0.493 71 D N 1.091 121.548 120.400 0.095 0.000 2.383 71 D HA 0.069 4.710 4.640 0.002 0.000 0.245 71 D C -0.061 176.322 176.300 0.139 0.000 1.263 71 D CA 0.127 54.187 54.000 0.099 0.000 0.936 71 D CB 0.630 41.482 40.800 0.087 0.000 1.053 71 D HN -0.082 nan 8.370 nan 0.000 0.507 72 K N 0.743 121.221 120.400 0.130 0.000 2.555 72 K HA -0.033 4.288 4.320 0.002 0.000 0.193 72 K C 1.682 178.348 176.600 0.111 0.000 1.032 72 K CA 0.332 56.703 56.287 0.139 0.000 1.004 72 K CB 0.026 32.576 32.500 0.083 0.000 0.804 72 K HN 0.335 nan 8.250 nan 0.000 0.496 73 S N -1.266 114.492 115.700 0.096 0.000 2.503 73 S HA 0.018 4.489 4.470 0.002 0.000 0.215 73 S C 0.729 175.378 174.600 0.083 0.000 1.003 73 S CA -0.378 57.868 58.200 0.077 0.000 0.910 73 S CB -0.281 62.951 63.200 0.054 0.000 0.790 73 S HN 0.281 nan 8.310 nan 0.000 0.514 74 N N 1.959 120.724 118.700 0.108 0.000 2.508 74 N HA 0.117 4.858 4.740 0.002 0.000 0.253 74 N C -1.158 174.443 175.510 0.152 0.000 1.145 74 N CA -0.176 52.942 53.050 0.112 0.000 0.973 74 N CB 0.079 38.665 38.487 0.166 0.000 1.305 74 N HN 0.354 nan 8.380 nan 0.000 0.506 75 K N 2.727 123.166 120.400 0.066 0.000 2.185 75 K HA 0.259 4.580 4.320 0.002 0.000 0.269 75 K C -1.194 175.360 176.600 -0.076 0.000 0.987 75 K CA -0.427 55.894 56.287 0.056 0.000 0.865 75 K CB 1.446 34.012 32.500 0.111 0.000 1.090 75 K HN 0.322 nan 8.250 nan 0.000 0.450 76 W N 1.738 122.977 121.300 -0.102 0.000 2.781 76 W HA 0.411 5.072 4.660 0.001 0.000 0.345 76 W C -0.839 175.577 176.519 -0.171 0.000 1.085 76 W CA -0.338 57.047 57.345 0.066 0.000 1.198 76 W CB 1.269 30.913 29.460 0.307 0.000 1.423 76 W HN 0.424 nan 8.180 nan 0.000 0.532 77 Y N 2.204 122.887 120.300 0.638 0.000 2.492 77 Y HA 0.574 5.125 4.550 0.002 0.000 0.346 77 Y C -0.298 175.911 175.900 0.514 0.000 0.997 77 Y CA -1.383 57.084 58.100 0.611 0.000 1.025 77 Y CB 1.333 40.164 38.460 0.617 0.000 1.263 77 Y HN 0.062 nan 8.280 nan 0.000 0.454 78 I N 2.743 123.719 120.570 0.676 0.000 2.354 78 I HA 0.216 4.387 4.170 0.002 0.000 0.286 78 I C -1.241 175.226 176.117 0.584 0.000 1.007 78 I CA -0.608 60.910 61.300 0.363 0.000 1.167 78 I CB 0.623 38.742 38.000 0.199 0.000 1.320 78 I HN 0.440 nan 8.210 nan 0.000 0.458 79 W N 6.169 127.530 121.300 0.102 0.000 2.322 79 W HA 0.364 5.024 4.660 0.001 0.000 0.307 79 W C 0.314 176.776 176.519 -0.095 0.000 1.220 79 W CA -0.779 56.628 57.345 0.104 0.000 1.210 79 W CB 0.270 29.907 29.460 0.294 0.000 1.223 79 W HN 0.430 nan 8.180 nan 0.000 0.511 80 N N 1.743 120.419 118.700 -0.040 0.000 2.287 80 N HA 0.424 5.165 4.740 0.002 0.000 0.289 80 N C -1.439 174.039 175.510 -0.053 0.000 1.066 80 N CA -0.295 52.616 53.050 -0.232 0.000 0.841 80 N CB 1.952 40.311 38.487 -0.213 0.000 1.599 80 N HN 0.294 nan 8.380 nan 0.000 0.476 81 T N 0.571 115.136 114.554 0.018 0.000 2.861 81 T HA 0.413 4.764 4.350 0.002 0.000 0.287 81 T C 0.705 175.643 174.700 0.397 0.000 1.003 81 T CA -0.610 61.614 62.100 0.206 0.000 0.977 81 T CB 0.778 69.772 68.868 0.209 0.000 0.996 81 T HN 0.252 nan 8.240 nan 0.000 0.448 82 F N 2.253 122.323 119.950 0.201 0.000 2.128 82 F HA 0.353 4.881 4.527 0.001 0.000 0.295 82 F C 2.142 178.141 175.800 0.333 0.000 1.100 82 F CA 0.870 59.087 58.000 0.361 0.000 1.260 82 F CB -1.328 37.872 39.000 0.334 0.000 1.009 82 F HN 1.246 nan 8.300 nan 0.000 0.476 83 G N 0.290 109.354 108.800 0.439 0.000 2.782 83 G HA2 -0.249 3.712 3.960 0.002 0.000 0.228 83 G HA3 -0.249 3.712 3.960 0.002 0.000 0.228 83 G C 0.482 175.583 174.900 0.336 0.000 1.372 83 G CA -0.194 45.116 45.100 0.350 0.000 0.862 83 G HN 0.388 nan 8.290 nan 0.000 0.547 84 L N 0.251 121.683 121.223 0.348 0.000 2.021 84 L HA 0.005 4.346 4.340 0.002 0.000 0.215 84 L C 2.832 179.870 176.870 0.280 0.000 1.074 84 L CA 4.066 59.090 54.840 0.307 0.000 0.760 84 L CB -0.494 41.815 42.059 0.417 0.000 0.889 84 L HN 1.508 nan 8.230 nan 0.000 0.433 85 T N -3.809 110.903 114.554 0.263 0.000 3.145 85 T HA 0.415 4.766 4.350 0.002 0.000 0.281 85 T C 0.776 175.492 174.700 0.028 0.000 1.003 85 T CA -0.012 62.166 62.100 0.129 0.000 0.901 85 T CB -0.497 68.388 68.868 0.029 0.000 1.112 85 T HN 0.342 nan 8.240 nan 0.000 0.535 86 G N 1.834 110.697 108.800 0.104 0.000 2.378 86 G HA2 0.575 4.536 3.960 0.002 0.000 0.255 86 G HA3 0.575 4.536 3.960 0.002 0.000 0.255 86 G C -0.630 174.113 174.900 -0.261 0.000 1.270 86 G CA -0.427 44.595 45.100 -0.130 0.000 0.876 86 G HN 0.487 nan 8.290 nan 0.000 0.521 87 M N 1.192 120.381 119.600 -0.685 0.000 2.371 87 M HA 0.317 4.798 4.480 0.002 0.000 0.287 87 M C -1.507 174.517 176.300 -0.460 0.000 1.149 87 M CA -0.482 54.578 55.300 -0.401 0.000 0.929 87 M CB 2.789 35.280 32.600 -0.181 0.000 1.683 87 M HN 0.569 nan 8.290 nan 0.000 0.470 88 W N 1.199 122.401 121.300 -0.164 0.000 2.436 88 W HA 0.728 5.389 4.660 0.002 0.000 0.347 88 W C 0.121 176.636 176.519 -0.005 0.000 1.136 88 W CA 0.289 57.651 57.345 0.028 0.000 1.286 88 W CB 1.739 31.280 29.460 0.135 0.000 1.253 88 W HN 0.699 nan 8.180 nan 0.000 0.617 89 S N -0.063 115.820 115.700 0.305 0.000 2.611 89 S HA 0.444 4.915 4.470 0.002 0.000 0.268 89 S C -0.644 174.101 174.600 0.242 0.000 1.156 89 S CA -0.926 57.319 58.200 0.075 0.000 0.817 89 S CB 0.983 63.897 63.200 -0.478 0.000 1.122 89 S HN 0.451 nan 8.310 nan 0.000 0.466 90 L N 0.234 121.560 121.223 0.173 0.000 2.585 90 L HA 0.415 4.756 4.340 0.002 0.000 0.226 90 L C -0.258 176.845 176.870 0.389 0.000 1.113 90 L CA 0.138 55.164 54.840 0.311 0.000 0.876 90 L CB -0.264 41.856 42.059 0.101 0.000 1.072 90 L HN 0.690 nan 8.230 nan 0.000 0.468 91 F N -2.059 117.946 119.950 0.092 0.000 2.577 91 F HA 0.482 5.010 4.527 0.002 0.000 0.318 91 F C 0.239 175.619 175.800 -0.700 0.000 1.065 91 F CA -1.533 56.350 58.000 -0.196 0.000 0.929 91 F CB 0.801 39.731 39.000 -0.116 0.000 1.237 91 F HN -0.200 nan 8.300 nan 0.000 0.468 92 E N 2.356 121.980 120.200 -0.960 0.000 1.795 92 E HA 0.437 4.788 4.350 0.002 0.000 0.261 92 E C -0.152 176.238 176.600 -0.351 0.000 1.238 92 E CA -0.283 55.495 56.400 -1.035 0.000 1.001 92 E CB -0.023 29.266 29.700 -0.685 0.000 1.065 92 E HN 0.857 nan 8.360 nan 0.000 0.418 93 A N 4.502 127.081 122.820 -0.401 0.000 2.280 93 A HA 0.215 4.536 4.320 0.002 0.000 0.268 93 A C 0.158 177.645 177.584 -0.161 0.000 1.111 93 A CA -0.525 51.425 52.037 -0.145 0.000 0.814 93 A CB 0.444 19.298 19.000 -0.243 0.000 1.093 93 A HN 0.682 nan 8.150 nan 0.000 0.498 94 K N -0.572 119.735 120.400 -0.154 0.000 2.485 94 K HA 0.129 4.450 4.320 0.002 0.000 0.277 94 K C -0.999 175.408 176.600 -0.322 0.000 0.990 94 K CA 0.572 56.635 56.287 -0.373 0.000 0.994 94 K CB -0.240 31.969 32.500 -0.485 0.000 0.906 94 K HN 0.645 nan 8.250 nan 0.000 0.488 95 Y N -0.369 119.890 120.300 -0.068 0.000 3.929 95 Y HA -0.274 4.277 4.550 0.002 0.000 0.225 95 Y C 0.067 175.901 175.900 -0.110 0.000 1.200 95 Y CA 0.343 58.394 58.100 -0.083 0.000 1.791 95 Y CB -2.365 36.037 38.460 -0.097 0.000 1.561 95 Y HN 0.533 nan 8.280 nan 0.000 0.657 96 T N 1.540 116.078 114.554 -0.026 0.000 2.853 96 T HA 0.139 4.490 4.350 0.002 0.000 0.298 96 T C 1.272 175.990 174.700 0.031 0.000 0.978 96 T CA -0.367 61.713 62.100 -0.033 0.000 1.152 96 T CB 0.904 69.762 68.868 -0.015 0.000 0.914 96 T HN 0.240 nan 8.240 nan 0.000 0.539 97 R N 1.715 122.245 120.500 0.051 0.000 2.142 97 R HA 0.369 4.710 4.340 0.002 0.000 0.204 97 R C 0.711 177.052 176.300 0.069 0.000 1.059 97 R CA 0.226 56.410 56.100 0.141 0.000 1.055 97 R CB -0.145 30.323 30.300 0.279 0.000 0.976 97 R HN 0.608 nan 8.270 nan 0.000 0.483 98 A N 1.241 124.032 122.820 -0.049 0.000 2.342 98 A HA 0.653 4.974 4.320 0.002 0.000 0.323 98 A C -0.807 176.621 177.584 -0.261 0.000 1.125 98 A CA -0.494 51.280 52.037 -0.439 0.000 0.785 98 A CB 1.866 20.374 19.000 -0.819 0.000 1.221 98 A HN -0.052 nan 8.150 nan 0.000 0.463 99 V N 3.122 122.846 119.914 -0.317 0.000 2.444 99 V HA 0.386 4.506 4.120 0.002 0.000 0.294 99 V C -1.009 174.897 176.094 -0.313 0.000 1.022 99 V CA -0.354 61.792 62.300 -0.256 0.000 0.850 99 V CB 1.225 32.983 31.823 -0.108 0.000 0.992 99 V HN 0.727 nan 8.190 nan 0.000 0.426 100 L N 4.059 125.081 121.223 -0.335 0.000 2.272 100 L HA 0.541 4.882 4.340 0.002 0.000 0.289 100 L C 0.398 177.069 176.870 -0.332 0.000 1.032 100 L CA 0.453 55.084 54.840 -0.348 0.000 0.810 100 L CB 1.856 43.739 42.059 -0.294 0.000 1.205 100 L HN 0.614 nan 8.230 nan 0.000 0.422 101 S N 3.835 119.331 115.700 -0.340 0.000 2.438 101 S HA 0.666 5.137 4.470 0.002 0.000 0.316 101 S C -0.515 173.914 174.600 -0.286 0.000 1.084 101 S CA -0.401 57.688 58.200 -0.184 0.000 1.107 101 S CB 0.276 63.429 63.200 -0.077 0.000 0.981 101 S HN 0.207 nan 8.310 nan 0.000 0.466 102 F N 1.068 121.013 119.950 -0.008 0.000 2.509 102 F HA 0.404 4.932 4.527 0.002 0.000 0.334 102 F C 0.909 176.734 175.800 0.042 0.000 1.060 102 F CA -1.218 56.803 58.000 0.035 0.000 0.997 102 F CB 0.580 39.656 39.000 0.125 0.000 1.271 102 F HN 0.334 nan 8.300 nan 0.000 0.488 103 D N 0.625 121.173 120.400 0.246 0.000 2.378 103 D HA 0.030 4.671 4.640 0.002 0.000 0.238 103 D C 0.032 176.424 176.300 0.153 0.000 1.180 103 D CA 0.618 54.703 54.000 0.141 0.000 0.895 103 D CB 0.237 41.099 40.800 0.103 0.000 1.192 103 D HN 0.544 nan 8.370 nan 0.000 0.438 104 N N 2.394 121.155 118.700 0.102 0.000 2.758 104 N HA -0.222 4.519 4.740 0.002 0.000 0.248 104 N C -0.368 175.207 175.510 0.109 0.000 1.076 104 N CA 1.041 54.146 53.050 0.092 0.000 0.696 104 N CB -1.074 37.464 38.487 0.085 0.000 0.979 104 N HN 0.711 nan 8.380 nan 0.000 0.550 105 E N -1.774 118.493 120.200 0.112 0.000 3.146 105 E HA -0.250 4.101 4.350 0.002 0.000 0.277 105 E C -0.156 176.544 176.600 0.167 0.000 1.003 105 E CA 0.991 57.463 56.400 0.121 0.000 0.861 105 E CB -0.845 28.911 29.700 0.094 0.000 1.436 105 E HN 0.554 nan 8.360 nan 0.000 0.455 106 L N 0.928 122.280 121.223 0.215 0.000 2.416 106 L HA 0.268 4.609 4.340 0.002 0.000 0.272 106 L C 0.553 177.656 176.870 0.387 0.000 1.161 106 L CA 0.308 55.315 54.840 0.278 0.000 0.845 106 L CB 0.266 42.477 42.059 0.253 0.000 1.119 106 L HN -0.010 nan 8.230 nan 0.000 0.464 107 M N 2.667 122.488 119.600 0.369 0.000 2.501 107 M HA 0.689 5.170 4.480 0.002 0.000 0.293 107 M C -0.696 175.690 176.300 0.143 0.000 1.192 107 M CA -0.519 54.893 55.300 0.188 0.000 0.886 107 M CB 2.096 34.691 32.600 -0.009 0.000 1.710 107 M HN 0.623 nan 8.290 nan 0.000 0.457 108 A N 2.037 124.745 122.820 -0.188 0.000 2.414 108 A HA 0.905 5.226 4.320 0.002 0.000 0.306 108 A C -2.056 175.412 177.584 -0.193 0.000 1.054 108 A CA -0.477 51.525 52.037 -0.058 0.000 0.724 108 A CB 1.405 20.210 19.000 -0.324 0.000 1.267 108 A HN 0.729 nan 8.150 nan 0.000 0.418 109 Y N -0.154 120.305 120.300 0.265 0.000 2.512 109 Y HA 0.654 5.205 4.550 0.001 0.000 0.348 109 Y C -0.848 175.008 175.900 -0.074 0.000 0.990 109 Y CA -1.055 57.082 58.100 0.062 0.000 1.033 109 Y CB 2.077 40.501 38.460 -0.060 0.000 1.259 109 Y HN 0.642 nan 8.280 nan 0.000 0.461 110 F N 2.907 122.654 119.950 -0.340 0.000 2.460 110 F HA 0.658 5.186 4.527 0.001 0.000 0.341 110 F C -0.488 175.136 175.800 -0.294 0.000 1.130 110 F CA -0.797 56.787 58.000 -0.694 0.000 0.962 110 F CB 1.064 39.468 39.000 -0.995 0.000 1.171 110 F HN 0.443 nan 8.300 nan 0.000 0.436 111 S N 3.456 118.657 115.700 -0.832 0.000 2.537 111 S HA 0.676 5.147 4.470 0.002 0.000 0.301 111 S C -1.273 172.890 174.600 -0.729 0.000 1.092 111 S CA -0.595 57.288 58.200 -0.529 0.000 1.048 111 S CB 2.007 65.033 63.200 -0.290 0.000 1.053 111 S HN 0.630 nan 8.310 nan 0.000 0.501 112 D N 1.719 121.902 120.400 -0.361 0.000 2.634 112 D HA 0.113 4.754 4.640 0.002 0.000 0.236 112 D C 0.466 176.648 176.300 -0.197 0.000 1.323 112 D CA -0.393 53.434 54.000 -0.287 0.000 0.884 112 D CB 0.524 41.200 40.800 -0.207 0.000 1.496 112 D HN 0.579 nan 8.370 nan 0.000 0.525 113 M N 1.827 121.273 119.600 -0.257 0.000 2.106 113 M HA -0.173 4.308 4.480 0.002 0.000 0.259 113 M C 1.103 177.142 176.300 -0.434 0.000 1.068 113 M CA 1.559 56.553 55.300 -0.511 0.000 1.100 113 M CB 0.270 32.415 32.600 -0.757 0.000 1.351 113 M HN 0.132 nan 8.290 nan 0.000 0.404 114 R N 0.637 120.888 120.500 -0.416 0.000 2.275 114 R HA 0.083 4.424 4.340 0.002 0.000 0.199 114 R C 0.315 176.120 176.300 -0.824 0.000 0.989 114 R CA 0.316 56.022 56.100 -0.656 0.000 1.016 114 R CB -0.898 28.903 30.300 -0.832 0.000 0.918 114 R HN 0.552 nan 8.270 nan 0.000 0.473 115 N N 0.017 118.444 118.700 -0.454 0.000 2.747 115 N HA -0.180 4.561 4.740 0.002 0.000 0.249 115 N C -0.092 175.314 175.510 -0.173 0.000 1.107 115 N CA 0.789 53.681 53.050 -0.264 0.000 0.707 115 N CB -1.374 36.965 38.487 -0.247 0.000 1.054 115 N HN 0.165 nan 8.380 nan 0.000 0.555 116 F N 0.267 120.264 119.950 0.078 0.000 2.569 116 F HA 0.232 4.759 4.527 0.001 0.000 0.295 116 F C 2.280 178.174 175.800 0.157 0.000 1.115 116 F CA 0.287 58.342 58.000 0.093 0.000 1.450 116 F CB -0.351 38.700 39.000 0.086 0.000 1.107 116 F HN 0.035 nan 8.300 nan 0.000 0.563 117 G N 0.279 109.318 108.800 0.398 0.000 2.614 117 G HA2 0.385 4.346 3.960 0.002 0.000 0.239 117 G HA3 0.385 4.346 3.960 0.002 0.000 0.239 117 G C -0.039 175.057 174.900 0.327 0.000 1.240 117 G CA 0.213 45.556 45.100 0.406 0.000 0.842 117 G HN 0.225 nan 8.290 nan 0.000 0.584 118 T N -2.167 112.498 114.554 0.186 0.000 2.901 118 T HA 0.757 5.108 4.350 0.002 0.000 0.293 118 T C -0.970 173.681 174.700 -0.082 0.000 1.084 118 T CA -0.866 61.385 62.100 0.253 0.000 1.008 118 T CB 1.849 70.860 68.868 0.238 0.000 1.170 118 T HN 0.324 nan 8.240 nan 0.000 0.509 119 F N 0.061 120.001 119.950 -0.017 0.000 2.613 119 F HA 0.798 5.326 4.527 0.001 0.000 0.310 119 F C -0.231 175.315 175.800 -0.423 0.000 1.085 119 F CA -0.818 56.993 58.000 -0.315 0.000 0.945 119 F CB 2.662 41.342 39.000 -0.534 0.000 1.298 119 F HN 0.912 nan 8.300 nan 0.000 0.455 120 K N 2.003 122.211 120.400 -0.319 0.000 2.572 120 K HA 0.549 4.870 4.320 0.002 0.000 0.263 120 K C -2.366 173.834 176.600 -0.666 0.000 0.932 120 K CA -0.526 55.522 56.287 -0.399 0.000 0.838 120 K CB 1.395 33.761 32.500 -0.223 0.000 1.366 120 K HN 0.449 nan 8.250 nan 0.000 0.425 121 F N 1.459 121.295 119.950 -0.190 0.000 2.467 121 F HA 0.501 5.029 4.527 0.002 0.000 0.336 121 F C 0.141 175.912 175.800 -0.048 0.000 1.123 121 F CA -0.605 57.317 58.000 -0.130 0.000 0.964 121 F CB 2.311 41.212 39.000 -0.166 0.000 1.136 121 F HN 0.403 nan 8.300 nan 0.000 0.447 122 S N 1.888 117.667 115.700 0.132 0.000 2.557 122 S HA 0.323 4.794 4.470 0.002 0.000 0.291 122 S C -0.341 174.219 174.600 -0.067 0.000 1.116 122 S CA -0.673 57.482 58.200 -0.074 0.000 0.992 122 S CB 1.036 63.978 63.200 -0.431 0.000 1.028 122 S HN 0.625 nan 8.310 nan 0.000 0.484 123 N N 2.625 120.931 118.700 -0.657 0.000 2.327 123 N HA 0.210 4.951 4.740 0.002 0.000 0.231 123 N C -0.763 174.527 175.510 -0.367 0.000 1.130 123 N CA -0.009 52.369 53.050 -1.120 0.000 0.845 123 N CB 0.395 37.845 38.487 -1.728 0.000 1.073 123 N HN 0.384 nan 8.380 nan 0.000 0.496 124 S N -0.579 115.068 115.700 -0.088 0.000 2.756 124 S HA 0.175 4.646 4.470 0.002 0.000 0.303 124 S C 0.804 175.385 174.600 -0.032 0.000 1.135 124 S CA -0.704 57.478 58.200 -0.029 0.000 1.066 124 S CB 1.017 64.176 63.200 -0.068 0.000 1.008 124 S HN 0.353 nan 8.310 nan 0.000 0.482 125 E N 4.239 124.458 120.200 0.033 0.000 2.106 125 E HA -0.153 4.198 4.350 0.002 0.000 0.192 125 E C 1.563 178.073 176.600 -0.151 0.000 0.984 125 E CA 1.215 57.550 56.400 -0.108 0.000 0.806 125 E CB 0.020 29.785 29.700 0.108 0.000 0.750 125 E HN 0.677 nan 8.360 nan 0.000 0.458 126 K N 0.894 121.250 120.400 -0.073 0.000 2.103 126 K HA -0.221 4.100 4.320 0.002 0.000 0.207 126 K C 1.900 178.448 176.600 -0.086 0.000 1.048 126 K CA 1.641 57.885 56.287 -0.072 0.000 0.930 126 K CB -0.492 31.982 32.500 -0.043 0.000 0.716 126 K HN 0.320 nan 8.250 nan 0.000 0.444 127 E N 0.864 121.029 120.200 -0.058 0.000 2.208 127 E HA -0.114 4.237 4.350 0.002 0.000 0.193 127 E C 1.989 178.579 176.600 -0.016 0.000 0.988 127 E CA 0.210 56.618 56.400 0.013 0.000 0.828 127 E CB 0.024 29.782 29.700 0.096 0.000 0.763 127 E HN 0.201 nan 8.360 nan 0.000 0.478 128 L N 1.488 122.610 121.223 -0.168 0.000 2.056 128 L HA -0.156 4.185 4.340 0.002 0.000 0.207 128 L C 1.966 178.555 176.870 -0.468 0.000 1.078 128 L CA 1.783 56.352 54.840 -0.450 0.000 0.749 128 L CB -0.193 41.410 42.059 -0.759 0.000 0.901 128 L HN -0.048 nan 8.230 nan 0.000 0.433 129 K N -0.635 119.574 120.400 -0.318 0.000 2.057 129 K HA -0.236 4.085 4.320 0.002 0.000 0.207 129 K C 2.286 178.742 176.600 -0.240 0.000 1.049 129 K CA 1.742 57.877 56.287 -0.254 0.000 0.931 129 K CB -0.312 32.090 32.500 -0.163 0.000 0.714 129 K HN 0.341 nan 8.250 nan 0.000 0.440 130 R N 1.694 122.074 120.500 -0.200 0.000 2.073 130 R HA -0.183 4.158 4.340 0.002 0.000 0.234 130 R C 2.232 178.379 176.300 -0.256 0.000 1.134 130 R CA 1.757 57.752 56.100 -0.175 0.000 0.952 130 R CB -0.061 30.174 30.300 -0.107 0.000 0.850 130 R HN -0.119 nan 8.270 nan 0.000 0.433 131 K N 0.785 120.964 120.400 -0.368 0.000 2.063 131 K HA -0.089 4.232 4.320 0.002 0.000 0.208 131 K C 1.939 178.160 176.600 -0.631 0.000 1.048 131 K CA 1.572 57.502 56.287 -0.595 0.000 0.928 131 K CB -0.296 31.543 32.500 -1.102 0.000 0.713 131 K HN 0.290 nan 8.250 nan 0.000 0.442 132 L N 0.073 120.960 121.223 -0.560 0.000 2.109 132 L HA -0.072 4.269 4.340 0.002 0.000 0.207 132 L C 1.682 178.377 176.870 -0.290 0.000 1.086 132 L CA 1.341 55.920 54.840 -0.435 0.000 0.760 132 L CB -0.440 41.391 42.059 -0.381 0.000 0.910 132 L HN 0.286 nan 8.230 nan 0.000 0.437 133 N N -0.112 118.439 118.700 -0.248 0.000 2.609 133 N HA -0.145 4.596 4.740 0.002 0.000 0.190 133 N C 0.909 176.314 175.510 -0.174 0.000 1.157 133 N CA 0.253 53.194 53.050 -0.181 0.000 0.918 133 N CB 0.131 38.529 38.487 -0.148 0.000 0.978 133 N HN 0.330 nan 8.380 nan 0.000 0.448 134 E N 0.220 120.290 120.200 -0.216 0.000 2.437 134 E HA 0.192 4.543 4.350 0.002 0.000 0.189 134 E C -0.600 175.886 176.600 -0.189 0.000 1.054 134 E CA 0.077 56.363 56.400 -0.191 0.000 0.874 134 E CB 0.439 30.015 29.700 -0.207 0.000 1.011 134 E HN 0.242 nan 8.360 nan 0.000 0.474 135 L N -0.207 120.899 121.223 -0.195 0.000 2.381 135 L HA 0.508 4.849 4.340 0.002 0.000 0.268 135 L C 0.657 177.427 176.870 -0.166 0.000 0.997 135 L CA -1.206 53.529 54.840 -0.174 0.000 0.818 135 L CB 1.896 43.850 42.059 -0.175 0.000 1.310 135 L HN 0.007 nan 8.230 nan 0.000 0.416 136 G N 1.842 110.534 108.800 -0.181 0.000 2.616 136 G HA2 0.409 4.370 3.960 0.002 0.000 0.268 136 G HA3 0.409 4.370 3.960 0.002 0.000 0.268 136 G C -2.657 172.088 174.900 -0.259 0.000 1.213 136 G CA -1.129 43.841 45.100 -0.218 0.000 0.926 136 G HN 0.313 nan 8.290 nan 0.000 0.523 137 P HA 0.018 nan 4.420 nan 0.000 0.266 137 P C -0.244 176.846 177.300 -0.349 0.000 1.195 137 P CA -0.055 62.888 63.100 -0.262 0.000 0.768 137 P CB 0.545 32.104 31.700 -0.235 0.000 0.838 138 D N 2.773 123.044 120.400 -0.216 0.000 2.363 138 D HA -0.014 4.627 4.640 0.002 0.000 0.263 138 D C 0.813 177.054 176.300 -0.099 0.000 1.258 138 D CA 0.308 54.199 54.000 -0.181 0.000 0.907 138 D CB 0.083 40.783 40.800 -0.166 0.000 1.107 138 D HN 0.308 nan 8.370 nan 0.000 0.495 139 F N 2.690 122.649 119.950 0.015 0.000 2.202 139 F HA -0.222 4.306 4.527 0.001 0.000 0.301 139 F C 2.045 177.936 175.800 0.152 0.000 1.082 139 F CA 0.338 58.422 58.000 0.140 0.000 1.313 139 F CB 0.099 39.172 39.000 0.122 0.000 1.024 139 F HN 0.398 nan 8.300 nan 0.000 0.495 140 L N 0.338 121.614 121.223 0.087 0.000 2.145 140 L HA -0.034 4.307 4.340 0.002 0.000 0.201 140 L C 1.895 178.350 176.870 -0.692 0.000 1.075 140 L CA 1.767 56.479 54.840 -0.214 0.000 0.773 140 L CB -0.572 41.284 42.059 -0.338 0.000 0.936 140 L HN -0.130 nan 8.230 nan 0.000 0.451 141 K N -0.370 119.619 120.400 -0.686 0.000 2.365 141 K HA 0.018 4.339 4.320 0.002 0.000 0.197 141 K C 0.329 176.745 176.600 -0.308 0.000 1.042 141 K CA 0.276 56.084 56.287 -0.797 0.000 0.987 141 K CB -0.233 31.828 32.500 -0.731 0.000 0.779 141 K HN 0.389 nan 8.250 nan 0.000 0.484 142 N N 1.735 120.360 118.700 -0.125 0.000 2.439 142 N HA -0.018 4.723 4.740 0.002 0.000 0.249 142 N C -0.292 175.371 175.510 0.255 0.000 1.003 142 N CA -0.140 52.934 53.050 0.040 0.000 0.942 142 N CB 1.006 39.508 38.487 0.026 0.000 1.115 142 N HN -0.086 nan 8.380 nan 0.000 0.505 143 D N 2.293 122.833 120.400 0.234 0.000 2.363 143 D HA -0.054 4.587 4.640 0.002 0.000 0.226 143 D C -0.919 175.687 176.300 0.510 0.000 1.020 143 D CA 0.585 54.829 54.000 0.406 0.000 0.892 143 D CB 0.132 41.081 40.800 0.248 0.000 0.900 143 D HN 0.704 nan 8.370 nan 0.000 0.531 144 D N -0.502 120.135 120.400 0.395 0.000 2.586 144 D HA 0.204 4.845 4.640 0.002 0.000 0.254 144 D C -0.591 175.728 176.300 0.031 0.000 1.248 144 D CA -0.342 53.828 54.000 0.283 0.000 0.843 144 D CB -0.237 40.663 40.800 0.168 0.000 1.332 144 D HN 0.057 nan 8.370 nan 0.000 0.523 145 I N 1.272 121.723 120.570 -0.197 0.000 2.353 145 I HA 0.201 4.372 4.170 0.002 0.000 0.293 145 I C -0.039 175.752 176.117 -0.543 0.000 0.992 145 I CA -1.122 59.958 61.300 -0.366 0.000 1.268 145 I CB 1.292 39.065 38.000 -0.378 0.000 1.387 145 I HN 0.217 nan 8.210 nan 0.000 0.478 146 D N 7.365 127.578 120.400 -0.312 0.000 2.489 146 D HA -0.000 4.641 4.640 0.002 0.000 0.237 146 D C 1.081 177.227 176.300 -0.257 0.000 1.212 146 D CA -0.254 53.588 54.000 -0.262 0.000 1.058 146 D CB 0.538 41.250 40.800 -0.146 0.000 1.098 146 D HN 0.303 nan 8.370 nan 0.000 0.509 147 I N 1.464 121.805 120.570 -0.383 0.000 2.567 147 I HA -0.254 3.917 4.170 0.002 0.000 0.257 147 I C 2.163 178.228 176.117 -0.086 0.000 1.184 147 I CA 0.830 61.995 61.300 -0.225 0.000 1.451 147 I CB -1.189 36.664 38.000 -0.245 0.000 1.089 147 I HN 0.312 nan 8.210 nan 0.000 0.441 148 S N 0.514 116.159 115.700 -0.093 0.000 2.493 148 S HA -0.232 4.239 4.470 0.002 0.000 0.243 148 S C 1.890 176.477 174.600 -0.022 0.000 0.991 148 S CA 0.979 59.154 58.200 -0.042 0.000 0.957 148 S CB -0.574 62.597 63.200 -0.047 0.000 0.756 148 S HN 0.504 nan 8.310 nan 0.000 0.521 149 K N 0.748 121.139 120.400 -0.016 0.000 2.211 149 K HA -0.021 4.300 4.320 0.002 0.000 0.203 149 K C 1.607 178.263 176.600 0.094 0.000 1.050 149 K CA 0.981 57.280 56.287 0.019 0.000 0.945 149 K CB -0.313 32.213 32.500 0.044 0.000 0.732 149 K HN 0.323 nan 8.250 nan 0.000 0.451 150 I N 2.622 123.258 120.570 0.110 0.000 2.185 150 I HA -0.336 3.835 4.170 0.002 0.000 0.246 150 I C 1.850 178.046 176.117 0.132 0.000 1.088 150 I CA 1.721 63.116 61.300 0.158 0.000 1.347 150 I CB -0.373 37.685 38.000 0.097 0.000 1.041 150 I HN 0.209 nan 8.210 nan 0.000 0.415 151 K N 0.606 121.039 120.400 0.055 0.000 2.574 151 K HA -0.105 4.216 4.320 0.002 0.000 0.193 151 K C 1.448 178.034 176.600 -0.023 0.000 1.035 151 K CA 1.006 57.306 56.287 0.022 0.000 0.982 151 K CB -0.310 32.194 32.500 0.006 0.000 0.795 151 K HN 0.292 nan 8.250 nan 0.000 0.491 152 K N 0.082 120.436 120.400 -0.078 0.000 2.393 152 K HA 0.070 4.391 4.320 0.002 0.000 0.193 152 K C -0.654 175.727 176.600 -0.365 0.000 1.026 152 K CA 0.091 56.233 56.287 -0.242 0.000 1.064 152 K CB 0.258 32.542 32.500 -0.359 0.000 0.833 152 K HN 0.100 nan 8.250 nan 0.000 0.521 153 Y N 1.351 121.642 120.300 -0.015 0.000 2.334 153 Y HA 0.206 4.757 4.550 0.001 0.000 0.336 153 Y C 0.002 175.893 175.900 -0.014 0.000 0.960 153 Y CA -0.944 57.147 58.100 -0.015 0.000 1.164 153 Y CB 1.207 39.658 38.460 -0.015 0.000 1.155 153 Y HN -0.258 nan 8.280 nan 0.000 0.478 154 K N 4.500 124.967 120.400 0.112 0.000 3.006 154 K HA 0.153 4.474 4.320 0.002 0.000 0.265 154 K C -0.540 176.100 176.600 0.067 0.000 1.279 154 K CA 0.025 56.350 56.287 0.065 0.000 1.229 154 K CB -0.181 32.338 32.500 0.033 0.000 1.555 154 K HN 0.690 nan 8.250 nan 0.000 0.300 155 Q N 0.060 119.909 119.800 0.080 0.000 2.456 155 Q HA 0.350 4.691 4.340 0.002 0.000 0.283 155 Q C -2.752 173.251 176.000 0.005 0.000 1.084 155 Q CA -2.666 53.158 55.803 0.035 0.000 0.801 155 Q CB 1.719 30.473 28.738 0.027 0.000 1.434 155 Q HN 0.002 nan 8.270 nan 0.000 0.419 156 P HA -0.091 nan 4.420 nan 0.000 0.266 156 P C 0.162 177.423 177.300 -0.066 0.000 1.193 156 P CA 0.210 63.272 63.100 -0.064 0.000 0.770 156 P CB 0.476 32.108 31.700 -0.114 0.000 0.836 157 I N 4.485 125.014 120.570 -0.068 0.000 2.546 157 I HA -0.140 4.031 4.170 0.002 0.000 0.255 157 I C 1.817 177.890 176.117 -0.074 0.000 1.163 157 I CA 1.336 62.605 61.300 -0.051 0.000 1.457 157 I CB -0.423 37.557 38.000 -0.033 0.000 1.092 157 I HN 0.135 nan 8.210 nan 0.000 0.434 158 V N 0.465 120.310 119.914 -0.114 0.000 2.626 158 V HA -0.155 3.966 4.120 0.002 0.000 0.252 158 V C 2.442 178.478 176.094 -0.098 0.000 1.067 158 V CA 1.766 63.998 62.300 -0.114 0.000 1.081 158 V CB -0.529 31.192 31.823 -0.170 0.000 0.686 158 V HN 0.503 nan 8.190 nan 0.000 0.468 159 A N -0.517 122.240 122.820 -0.105 0.000 1.898 159 A HA 0.040 4.361 4.320 0.002 0.000 0.214 159 A C 2.078 179.600 177.584 -0.103 0.000 1.183 159 A CA 1.397 53.374 52.037 -0.099 0.000 0.622 159 A CB -0.433 18.508 19.000 -0.100 0.000 0.824 159 A HN 0.529 nan 8.150 nan 0.000 0.444 160 L N -0.474 120.685 121.223 -0.105 0.000 2.141 160 L HA -0.118 4.223 4.340 0.002 0.000 0.209 160 L C 2.321 179.163 176.870 -0.047 0.000 1.094 160 L CA 0.821 55.587 54.840 -0.123 0.000 0.763 160 L CB -0.357 41.646 42.059 -0.093 0.000 0.908 160 L HN 0.363 nan 8.230 nan 0.000 0.437 161 L N -1.472 119.731 121.223 -0.033 0.000 2.270 161 L HA -0.075 4.266 4.340 0.002 0.000 0.210 161 L C 2.424 179.293 176.870 -0.000 0.000 1.104 161 L CA 0.367 55.198 54.840 -0.015 0.000 0.804 161 L CB -0.202 41.812 42.059 -0.076 0.000 0.937 161 L HN 0.302 nan 8.230 nan 0.000 0.450 162 M N -0.832 118.749 119.600 -0.032 0.000 2.419 162 M HA -0.022 4.459 4.480 0.002 0.000 0.264 162 M C 0.729 177.013 176.300 -0.027 0.000 1.082 162 M CA 0.762 56.041 55.300 -0.034 0.000 1.119 162 M CB -0.780 31.789 32.600 -0.051 0.000 1.398 162 M HN 0.138 nan 8.290 nan 0.000 0.453 163 D N 1.181 121.558 120.400 -0.037 0.000 2.389 163 D HA -0.021 4.620 4.640 0.002 0.000 0.247 163 D C 0.437 176.723 176.300 -0.023 0.000 1.128 163 D CA 0.158 54.123 54.000 -0.057 0.000 0.884 163 D CB 1.216 41.947 40.800 -0.114 0.000 1.194 163 D HN 0.133 nan 8.370 nan 0.000 0.441 164 Q N 2.734 122.506 119.800 -0.047 0.000 2.403 164 Q HA -0.038 4.303 4.340 0.002 0.000 0.203 164 Q C 0.824 176.763 176.000 -0.101 0.000 0.932 164 Q CA 0.579 56.349 55.803 -0.054 0.000 0.945 164 Q CB 0.535 29.236 28.738 -0.061 0.000 1.045 164 Q HN 0.364 nan 8.270 nan 0.000 0.511 165 K N 0.034 120.370 120.400 -0.106 0.000 2.485 165 K HA 0.107 4.428 4.320 0.002 0.000 0.200 165 K C 1.558 178.089 176.600 -0.116 0.000 1.352 165 K CA 0.364 56.579 56.287 -0.121 0.000 0.953 165 K CB 0.345 32.781 32.500 -0.107 0.000 1.387 165 K HN -0.254 nan 8.250 nan 0.000 0.512 166 K N 0.731 121.050 120.400 -0.136 0.000 2.030 166 K HA -0.186 4.135 4.320 0.002 0.000 0.222 166 K C 1.867 178.426 176.600 -0.068 0.000 1.056 166 K CA 2.280 58.459 56.287 -0.179 0.000 0.957 166 K CB -0.411 31.833 32.500 -0.426 0.000 0.727 166 K HN 0.200 nan 8.250 nan 0.000 0.452 167 I N -1.738 118.802 120.570 -0.049 0.000 3.194 167 I HA 0.136 4.307 4.170 0.002 0.000 0.271 167 I C 1.193 177.184 176.117 -0.212 0.000 1.150 167 I CA 0.676 61.979 61.300 0.006 0.000 1.440 167 I CB 0.398 38.514 38.000 0.193 0.000 1.276 167 I HN 0.239 nan 8.210 nan 0.000 0.457 168 G N -0.456 108.102 108.800 -0.403 0.000 2.600 168 G HA2 0.597 4.558 3.960 0.002 0.000 0.293 168 G HA3 0.597 4.558 3.960 0.002 0.000 0.293 168 G C -1.516 172.974 174.900 -0.683 0.000 1.408 168 G CA -0.032 44.370 45.100 -1.163 0.000 0.782 168 G HN 0.140 nan 8.290 nan 0.000 0.482 169 S N -1.979 113.368 115.700 -0.589 0.000 2.600 169 S HA 0.827 5.298 4.470 0.002 0.000 0.300 169 S C 0.707 175.337 174.600 0.049 0.000 1.087 169 S CA 0.262 58.378 58.200 -0.139 0.000 0.965 169 S CB 1.932 65.051 63.200 -0.135 0.000 1.089 169 S HN 2.704 nan 8.310 nan 0.000 0.496 170 G N 0.232 109.084 108.800 0.087 0.000 2.253 170 G HA2 -0.138 3.823 3.960 0.002 0.000 0.209 170 G HA3 -0.138 3.823 3.960 0.002 0.000 0.209 170 G C -0.251 174.675 174.900 0.044 0.000 0.997 170 G CA -0.254 44.886 45.100 0.066 0.000 0.640 170 G HN 0.758 nan 8.290 nan 0.000 0.496 171 L N 1.342 122.628 121.223 0.104 0.000 2.312 171 L HA 0.683 5.024 4.340 0.002 0.000 0.281 171 L C 1.122 177.929 176.870 -0.106 0.000 1.070 171 L CA -0.007 54.802 54.840 -0.051 0.000 0.805 171 L CB 1.314 43.326 42.059 -0.078 0.000 1.174 171 L HN 0.276 nan 8.230 nan 0.000 0.434 172 G N 1.044 109.710 108.800 -0.223 0.000 3.251 172 G HA2 0.189 4.150 3.960 0.002 0.000 0.248 172 G HA3 0.189 4.150 3.960 0.002 0.000 0.248 172 G C 0.402 175.195 174.900 -0.177 0.000 1.320 172 G CA -0.429 44.554 45.100 -0.195 0.000 0.982 172 G HN 0.552 nan 8.290 nan 0.000 0.575 173 N N -0.554 118.086 118.700 -0.100 0.000 2.043 173 N HA -0.180 4.561 4.740 0.002 0.000 0.193 173 N C 2.114 177.639 175.510 0.026 0.000 1.037 173 N CA 2.211 55.282 53.050 0.036 0.000 0.851 173 N CB -0.504 38.097 38.487 0.190 0.000 1.027 173 N HN 0.660 nan 8.380 nan 0.000 0.422 174 Y N 0.360 120.466 120.300 -0.323 0.000 2.263 174 Y HA 0.100 4.651 4.550 0.001 0.000 0.292 174 Y C 2.324 178.211 175.900 -0.021 0.000 1.130 174 Y CA 0.614 58.404 58.100 -0.518 0.000 1.179 174 Y CB -0.768 37.094 38.460 -0.997 0.000 0.998 174 Y HN -0.104 nan 8.280 nan 0.000 0.532 175 L N 0.115 121.060 121.223 -0.464 0.000 2.027 175 L HA -0.171 4.170 4.340 0.002 0.000 0.206 175 L C 2.543 179.416 176.870 0.005 0.000 1.074 175 L CA 1.126 55.842 54.840 -0.207 0.000 0.745 175 L CB -0.576 41.247 42.059 -0.393 0.000 0.898 175 L HN 0.218 nan 8.230 nan 0.000 0.433 176 V N 0.024 119.913 119.914 -0.041 0.000 2.261 176 V HA -0.314 3.807 4.120 0.002 0.000 0.246 176 V C 2.749 178.910 176.094 0.113 0.000 1.047 176 V CA 1.827 64.133 62.300 0.010 0.000 1.015 176 V CB -1.018 30.795 31.823 -0.018 0.000 0.642 176 V HN 0.491 nan 8.190 nan 0.000 0.446 177 A N -0.148 122.788 122.820 0.193 0.000 1.859 177 A HA -0.262 4.059 4.320 0.002 0.000 0.217 177 A C 2.202 179.977 177.584 0.318 0.000 1.198 177 A CA 2.029 54.248 52.037 0.303 0.000 0.629 177 A CB -0.626 18.658 19.000 0.473 0.000 0.830 177 A HN 0.530 nan 8.150 nan 0.000 0.446 178 E N -0.144 120.279 120.200 0.371 0.000 2.058 178 E HA -0.190 4.161 4.350 0.002 0.000 0.194 178 E C 2.031 178.793 176.600 0.269 0.000 0.997 178 E CA 1.333 57.959 56.400 0.378 0.000 0.801 178 E CB -0.524 29.519 29.700 0.571 0.000 0.746 178 E HN 0.739 nan 8.360 nan 0.000 0.450 179 I N 0.849 121.554 120.570 0.225 0.000 2.179 179 I HA -0.282 3.889 4.170 0.002 0.000 0.242 179 I C 2.484 178.649 176.117 0.081 0.000 1.088 179 I CA 0.952 62.344 61.300 0.153 0.000 1.357 179 I CB -0.284 37.792 38.000 0.126 0.000 1.051 179 I HN 0.050 nan 8.210 nan 0.000 0.409 180 L N -0.677 120.609 121.223 0.104 0.000 2.131 180 L HA -0.246 4.095 4.340 0.002 0.000 0.210 180 L C 2.649 179.568 176.870 0.082 0.000 1.092 180 L CA 1.246 56.133 54.840 0.079 0.000 0.759 180 L CB -0.739 41.368 42.059 0.079 0.000 0.903 180 L HN 0.298 nan 8.230 nan 0.000 0.435 181 Y N 0.975 121.281 120.300 0.010 0.000 2.133 181 Y HA -0.187 4.364 4.550 0.002 0.000 0.287 181 Y C 2.821 178.608 175.900 -0.189 0.000 1.134 181 Y CA 1.343 59.436 58.100 -0.012 0.000 1.133 181 Y CB -0.136 38.344 38.460 0.035 0.000 0.987 181 Y HN -0.046 nan 8.280 nan 0.000 0.502 182 R N 0.434 120.694 120.500 -0.399 0.000 2.083 182 R HA -0.142 4.199 4.340 0.002 0.000 0.237 182 R C 2.334 177.997 176.300 -1.062 0.000 1.137 182 R CA 1.363 56.850 56.100 -1.022 0.000 0.951 182 R CB -1.333 28.142 30.300 -1.374 0.000 0.851 182 R HN 0.472 nan 8.270 nan 0.000 0.434 183 A N 1.080 123.551 122.820 -0.582 0.000 2.209 183 A HA -0.049 4.272 4.320 0.002 0.000 0.212 183 A C 0.359 177.883 177.584 -0.101 0.000 1.158 183 A CA 0.349 52.289 52.037 -0.161 0.000 0.742 183 A CB -0.180 18.878 19.000 0.097 0.000 0.790 183 A HN 0.351 nan 8.150 nan 0.000 0.472 184 K N -0.920 119.364 120.400 -0.192 0.000 3.150 184 K HA -0.138 4.183 4.320 0.002 0.000 0.267 184 K C -0.752 175.843 176.600 -0.008 0.000 1.028 184 K CA 0.690 56.908 56.287 -0.116 0.000 0.753 184 K CB -1.575 30.856 32.500 -0.114 0.000 1.288 184 K HN 0.394 nan 8.250 nan 0.000 0.473 185 I N 0.746 121.326 120.570 0.018 0.000 2.530 185 I HA 0.145 4.316 4.170 0.002 0.000 0.297 185 I C 0.340 176.468 176.117 0.019 0.000 1.011 185 I CA -0.841 60.475 61.300 0.026 0.000 1.107 185 I CB 1.701 39.715 38.000 0.022 0.000 1.285 185 I HN 0.055 nan 8.210 nan 0.000 0.436 186 D N 8.162 128.550 120.400 -0.020 0.000 2.343 186 D HA 0.203 4.844 4.640 0.002 0.000 0.255 186 D C -1.405 174.742 176.300 -0.255 0.000 1.187 186 D CA -1.598 52.301 54.000 -0.168 0.000 0.875 186 D CB 1.372 42.088 40.800 -0.141 0.000 1.136 186 D HN 0.232 nan 8.370 nan 0.000 0.469 187 P HA -0.204 nan 4.420 nan 0.000 0.220 187 P C 0.434 177.496 177.300 -0.397 0.000 1.144 187 P CA 1.350 64.211 63.100 -0.398 0.000 0.800 187 P CB 0.132 31.510 31.700 -0.537 0.000 0.772 188 H N -0.885 117.945 119.070 -0.400 0.000 2.448 188 H HA 0.115 4.672 4.556 0.001 0.000 0.292 188 H C 1.152 176.392 175.328 -0.147 0.000 1.035 188 H CA 0.338 56.240 56.048 -0.244 0.000 1.349 188 H CB -0.443 29.179 29.762 -0.234 0.000 1.425 188 H HN 0.082 nan 8.280 nan 0.000 0.539 189 K N 1.384 121.770 120.400 -0.023 0.000 2.530 189 K HA -0.073 4.248 4.320 0.002 0.000 0.280 189 K C -0.730 175.862 176.600 -0.012 0.000 1.004 189 K CA -0.167 56.114 56.287 -0.012 0.000 1.071 189 K CB 0.170 32.660 32.500 -0.016 0.000 0.876 189 K HN 0.025 nan 8.250 nan 0.000 0.487 190 L N 4.208 125.434 121.223 0.005 0.000 2.416 190 L HA 0.081 4.421 4.340 0.002 0.000 0.272 190 L C 1.730 178.612 176.870 0.021 0.000 1.161 190 L CA 0.770 55.617 54.840 0.012 0.000 0.845 190 L CB 0.946 43.017 42.059 0.020 0.000 1.119 190 L HN 0.928 nan 8.230 nan 0.000 0.464 191 G N 1.180 110.001 108.800 0.034 0.000 2.469 191 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 191 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 191 G C 1.470 176.400 174.900 0.050 0.000 1.150 191 G CA 1.107 46.238 45.100 0.052 0.000 0.763 191 G HN 0.752 nan 8.290 nan 0.000 0.561 192 S N 0.429 116.157 115.700 0.048 0.000 2.465 192 S HA -0.115 4.356 4.470 0.002 0.000 0.241 192 S C 1.719 176.330 174.600 0.019 0.000 1.000 192 S CA 1.432 59.648 58.200 0.027 0.000 0.964 192 S CB -0.458 62.752 63.200 0.018 0.000 0.763 192 S HN 0.642 nan 8.310 nan 0.000 0.512 193 N N 0.508 119.221 118.700 0.021 0.000 2.353 193 N HA 0.274 5.015 4.740 0.002 0.000 0.185 193 N C -0.440 175.082 175.510 0.020 0.000 1.098 193 N CA -0.185 52.875 53.050 0.017 0.000 0.872 193 N CB 0.014 38.510 38.487 0.016 0.000 0.970 193 N HN 0.350 nan 8.380 nan 0.000 0.467 194 L N 2.471 123.709 121.223 0.026 0.000 2.513 194 L HA 0.012 4.353 4.340 0.002 0.000 0.272 194 L C 1.243 178.131 176.870 0.030 0.000 1.187 194 L CA -0.152 54.706 54.840 0.031 0.000 0.895 194 L CB 0.092 42.175 42.059 0.040 0.000 1.147 194 L HN 0.217 nan 8.230 nan 0.000 0.483 195 T N -1.426 113.146 114.554 0.031 0.000 2.791 195 T HA -0.101 4.250 4.350 0.002 0.000 0.323 195 T C 0.894 175.613 174.700 0.031 0.000 1.082 195 T CA -0.231 61.886 62.100 0.028 0.000 1.084 195 T CB 0.752 69.637 68.868 0.028 0.000 0.992 195 T HN 0.680 nan 8.240 nan 0.000 0.547 196 D N -0.346 120.069 120.400 0.025 0.000 2.178 196 D HA -0.135 4.506 4.640 0.002 0.000 0.201 196 D C 2.003 178.325 176.300 0.037 0.000 0.980 196 D CA 1.007 55.022 54.000 0.026 0.000 0.842 196 D CB -0.037 40.774 40.800 0.018 0.000 0.948 196 D HN 0.600 nan 8.370 nan 0.000 0.472 197 Q N 0.255 120.078 119.800 0.038 0.000 2.212 197 Q HA -0.073 4.268 4.340 0.002 0.000 0.199 197 Q C 1.750 177.789 176.000 0.064 0.000 0.950 197 Q CA 0.853 56.683 55.803 0.045 0.000 0.863 197 Q CB 0.109 28.867 28.738 0.033 0.000 0.944 197 Q HN 0.468 nan 8.270 nan 0.000 0.465 198 E N 0.413 120.651 120.200 0.064 0.000 2.051 198 E HA -0.194 4.157 4.350 0.002 0.000 0.192 198 E C 2.082 178.747 176.600 0.109 0.000 0.991 198 E CA 1.518 57.968 56.400 0.083 0.000 0.799 198 E CB -0.346 29.393 29.700 0.066 0.000 0.748 198 E HN 0.457 nan 8.360 nan 0.000 0.449 199 I N -0.076 120.550 120.570 0.093 0.000 2.264 199 I HA -0.251 3.920 4.170 0.002 0.000 0.248 199 I C 2.224 178.436 176.117 0.158 0.000 1.111 199 I CA 1.728 63.093 61.300 0.108 0.000 1.382 199 I CB -0.437 37.603 38.000 0.066 0.000 1.060 199 I HN 0.004 nan 8.210 nan 0.000 0.418 200 E N 0.968 121.251 120.200 0.138 0.000 2.110 200 E HA -0.309 4.042 4.350 0.002 0.000 0.193 200 E C 2.016 178.738 176.600 0.204 0.000 0.988 200 E CA 1.503 58.007 56.400 0.173 0.000 0.804 200 E CB -0.183 29.583 29.700 0.109 0.000 0.745 200 E HN 0.669 nan 8.360 nan 0.000 0.458 201 N N 0.033 118.833 118.700 0.166 0.000 2.171 201 N HA -0.159 4.582 4.740 0.002 0.000 0.184 201 N C 1.851 177.538 175.510 0.295 0.000 1.021 201 N CA 0.840 53.999 53.050 0.182 0.000 0.854 201 N CB -0.212 38.382 38.487 0.177 0.000 0.994 201 N HN 0.174 nan 8.380 nan 0.000 0.426 202 L N 0.186 121.582 121.223 0.288 0.000 2.042 202 L HA -0.082 4.259 4.340 0.002 0.000 0.210 202 L C 2.037 179.109 176.870 0.337 0.000 1.076 202 L CA 1.568 56.593 54.840 0.309 0.000 0.749 202 L CB -0.907 41.279 42.059 0.212 0.000 0.893 202 L HN 0.451 nan 8.230 nan 0.000 0.432 203 W N -1.211 120.139 121.300 0.084 0.000 2.342 203 W HA -0.347 4.314 4.660 0.002 0.000 0.297 203 W C 2.364 178.873 176.519 -0.016 0.000 1.213 203 W CA 1.241 58.607 57.345 0.035 0.000 1.251 203 W CB -0.243 29.242 29.460 0.042 0.000 1.136 203 W HN 0.385 nan 8.180 nan 0.000 0.526 204 Y N -0.394 119.818 120.300 -0.147 0.000 2.145 204 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 204 Y C 2.018 177.651 175.900 -0.445 0.000 1.145 204 Y CA 2.399 60.226 58.100 -0.455 0.000 1.148 204 Y CB -1.267 36.874 38.460 -0.532 0.000 0.981 204 Y HN -0.090 nan 8.280 nan 0.000 0.507 205 W N -0.236 121.025 121.300 -0.064 0.000 2.467 205 W HA -0.125 4.536 4.660 0.002 0.000 0.275 205 W C 2.097 178.557 176.519 -0.098 0.000 1.239 205 W CA 0.180 57.463 57.345 -0.104 0.000 1.266 205 W CB -0.083 29.381 29.460 0.007 0.000 1.112 205 W HN 0.045 nan 8.180 nan 0.000 0.576 206 I N 0.914 121.522 120.570 0.063 0.000 2.252 206 I HA -0.246 3.925 4.170 0.002 0.000 0.245 206 I C 2.043 178.063 176.117 -0.162 0.000 1.102 206 I CA 1.644 62.935 61.300 -0.015 0.000 1.385 206 I CB -1.298 36.733 38.000 0.051 0.000 1.064 206 I HN 0.077 nan 8.210 nan 0.000 0.414 207 K N -0.249 119.819 120.400 -0.552 0.000 2.057 207 K HA -0.213 4.108 4.320 0.002 0.000 0.206 207 K C 2.260 178.620 176.600 -0.399 0.000 1.050 207 K CA 1.348 57.086 56.287 -0.916 0.000 0.935 207 K CB -0.399 31.163 32.500 -1.564 0.000 0.715 207 K HN 0.197 nan 8.250 nan 0.000 0.439 208 Y N 2.373 122.352 120.300 -0.534 0.000 2.070 208 Y HA -0.271 4.280 4.550 0.001 0.000 0.280 208 Y C 2.269 178.175 175.900 0.011 0.000 1.148 208 Y CA 1.604 59.505 58.100 -0.333 0.000 1.125 208 Y CB 0.159 38.345 38.460 -0.457 0.000 0.975 208 Y HN 0.045 nan 8.280 nan 0.000 0.492 209 E N -0.549 119.904 120.200 0.421 0.000 2.106 209 E HA -0.166 4.185 4.350 0.002 0.000 0.192 209 E C 2.226 179.035 176.600 0.348 0.000 0.984 209 E CA 1.829 58.521 56.400 0.486 0.000 0.806 209 E CB -0.685 29.306 29.700 0.485 0.000 0.750 209 E HN 0.696 nan 8.360 nan 0.000 0.458 210 T N -0.417 114.260 114.554 0.204 0.000 2.821 210 T HA -0.110 4.241 4.350 0.002 0.000 0.267 210 T C 1.972 176.794 174.700 0.203 0.000 1.046 210 T CA 1.348 63.548 62.100 0.167 0.000 1.139 210 T CB -0.042 68.922 68.868 0.161 0.000 0.871 210 T HN 0.048 nan 8.240 nan 0.000 0.454 211 K N 0.640 121.158 120.400 0.197 0.000 2.057 211 K HA 0.098 4.419 4.320 0.002 0.000 0.206 211 K C 2.388 179.099 176.600 0.185 0.000 1.050 211 K CA 0.761 57.167 56.287 0.199 0.000 0.935 211 K CB -0.341 32.215 32.500 0.093 0.000 0.715 211 K HN 0.341 nan 8.250 nan 0.000 0.439 212 L N 0.596 121.902 121.223 0.138 0.000 2.017 212 L HA -0.190 4.151 4.340 0.002 0.000 0.208 212 L C 2.436 179.466 176.870 0.267 0.000 1.073 212 L CA 1.634 56.577 54.840 0.171 0.000 0.745 212 L CB -0.529 41.671 42.059 0.235 0.000 0.894 212 L HN 0.336 nan 8.230 nan 0.000 0.432 213 A N -0.866 122.141 122.820 0.311 0.000 1.883 213 A HA -0.333 3.988 4.320 0.002 0.000 0.217 213 A C 2.122 179.790 177.584 0.139 0.000 1.186 213 A CA 1.938 54.040 52.037 0.108 0.000 0.624 213 A CB -1.126 17.854 19.000 -0.033 0.000 0.822 213 A HN 0.607 nan 8.150 nan 0.000 0.444 214 Y N 1.226 121.571 120.300 0.074 0.000 2.165 214 Y HA -0.201 4.349 4.550 0.002 0.000 0.286 214 Y C 1.533 177.469 175.900 0.061 0.000 1.155 214 Y CA 2.071 60.219 58.100 0.080 0.000 1.164 214 Y CB -0.202 38.328 38.460 0.118 0.000 0.978 214 Y HN 0.355 nan 8.280 nan 0.000 0.513 215 D N -0.356 120.007 120.400 -0.062 0.000 2.347 215 D HA -0.018 4.623 4.640 0.002 0.000 0.215 215 D C 0.885 177.102 176.300 -0.138 0.000 0.976 215 D CA 0.559 54.458 54.000 -0.169 0.000 0.884 215 D CB -0.106 40.668 40.800 -0.043 0.000 0.915 215 D HN 0.170 nan 8.370 nan 0.000 0.526 216 S N 0.496 116.147 115.700 -0.081 0.000 2.596 216 S HA 0.118 4.589 4.470 0.002 0.000 0.260 216 S C 1.285 175.779 174.600 -0.176 0.000 1.336 216 S CA -0.340 57.793 58.200 -0.111 0.000 0.993 216 S CB 1.040 64.212 63.200 -0.045 0.000 0.923 216 S HN 0.175 nan 8.310 nan 0.000 0.567 217 N N 0.384 118.899 118.700 -0.308 0.000 2.516 217 N HA 0.040 4.781 4.740 0.002 0.000 0.197 217 N C -0.341 175.044 175.510 -0.208 0.000 1.064 217 N CA 0.556 53.437 53.050 -0.280 0.000 0.866 217 N CB 0.173 38.480 38.487 -0.299 0.000 1.255 217 N HN 0.747 nan 8.380 nan 0.000 0.447 218 H N -0.576 118.499 119.070 0.009 0.000 2.439 218 H HA 0.393 4.950 4.556 0.002 0.000 0.230 218 H C 0.868 176.179 175.328 -0.029 0.000 1.420 218 H CA -0.496 55.554 56.048 0.004 0.000 1.305 218 H CB -0.121 29.646 29.762 0.007 0.000 1.667 218 H HN -0.120 nan 8.280 nan 0.000 0.515 219 I N 0.917 121.496 120.570 0.016 0.000 2.361 219 I HA -0.015 4.156 4.170 0.002 0.000 0.251 219 I C 1.859 177.889 176.117 -0.146 0.000 1.133 219 I CA 1.845 63.098 61.300 -0.078 0.000 1.413 219 I CB -0.941 36.985 38.000 -0.123 0.000 1.073 219 I HN 0.903 nan 8.210 nan 0.000 0.424 220 G N -0.776 107.955 108.800 -0.115 0.000 2.192 220 G HA2 -0.259 3.702 3.960 0.002 0.000 0.193 220 G HA3 -0.259 3.702 3.960 0.002 0.000 0.193 220 G C 0.382 175.122 174.900 -0.267 0.000 0.999 220 G CA -0.204 44.771 45.100 -0.209 0.000 0.659 220 G HN 0.289 nan 8.290 nan 0.000 0.503 221 Y N 0.169 120.559 120.300 0.150 0.000 2.531 221 Y HA 0.542 5.093 4.550 0.002 0.000 0.249 221 Y C 1.629 177.651 175.900 0.203 0.000 1.168 221 Y CA 0.240 58.449 58.100 0.182 0.000 1.226 221 Y CB 0.400 38.989 38.460 0.214 0.000 1.177 221 Y HN 0.483 nan 8.280 nan 0.000 0.527 222 M N -2.044 117.724 119.600 0.279 0.000 4.590 222 M HA 0.298 4.779 4.480 0.002 0.000 0.545 222 M C -0.039 176.373 176.300 0.186 0.000 2.120 222 M CA -0.126 55.323 55.300 0.248 0.000 0.513 222 M CB -0.290 32.483 32.600 0.288 0.000 1.450 222 M HN -0.085 nan 8.290 nan 0.000 0.599 223 V N -1.598 118.411 119.914 0.159 0.000 2.392 223 V HA -0.209 3.912 4.120 0.002 0.000 0.249 223 V C 1.524 177.720 176.094 0.170 0.000 1.059 223 V CA 2.441 64.827 62.300 0.143 0.000 1.051 223 V CB -1.273 30.620 31.823 0.116 0.000 0.658 223 V HN 0.848 nan 8.190 nan 0.000 0.455 224 N N 0.268 119.066 118.700 0.165 0.000 2.609 224 N HA 0.156 4.897 4.740 0.002 0.000 0.190 224 N C 1.005 176.651 175.510 0.228 0.000 1.157 224 N CA 0.710 53.881 53.050 0.202 0.000 0.918 224 N CB -0.056 38.427 38.487 -0.007 0.000 0.978 224 N HN 0.500 nan 8.380 nan 0.000 0.448 225 L N -0.724 120.621 121.223 0.202 0.000 3.386 225 L HA 0.156 4.497 4.340 0.002 0.000 0.307 225 L C 1.126 178.097 176.870 0.168 0.000 1.235 225 L CA 0.042 55.000 54.840 0.197 0.000 1.056 225 L CB 0.440 42.617 42.059 0.198 0.000 1.453 225 L HN 0.053 nan 8.230 nan 0.000 0.615 226 E N 0.961 121.258 120.200 0.162 0.000 2.118 226 E HA -0.221 4.130 4.350 0.002 0.000 0.195 226 E C 1.169 177.845 176.600 0.125 0.000 0.992 226 E CA 1.637 58.123 56.400 0.143 0.000 0.804 226 E CB -0.099 29.698 29.700 0.161 0.000 0.741 226 E HN 0.621 nan 8.360 nan 0.000 0.458 227 N N 0.442 119.217 118.700 0.124 0.000 2.188 227 N HA -0.159 4.582 4.740 0.002 0.000 0.184 227 N C 1.807 177.377 175.510 0.101 0.000 1.018 227 N CA 0.565 53.674 53.050 0.099 0.000 0.858 227 N CB 0.019 38.555 38.487 0.082 0.000 0.989 227 N HN 0.006 nan 8.380 nan 0.000 0.426 228 E N 0.741 121.016 120.200 0.125 0.000 2.158 228 E HA -0.010 4.341 4.350 0.002 0.000 0.191 228 E C 1.881 178.548 176.600 0.112 0.000 0.982 228 E CA 0.427 56.911 56.400 0.140 0.000 0.823 228 E CB -0.180 29.622 29.700 0.170 0.000 0.766 228 E HN 0.066 nan 8.360 nan 0.000 0.468 229 S N -0.555 115.200 115.700 0.092 0.000 2.419 229 S HA -0.124 4.347 4.470 0.002 0.000 0.233 229 S C 1.794 176.398 174.600 0.007 0.000 1.016 229 S CA 1.505 59.731 58.200 0.043 0.000 0.974 229 S CB -0.300 62.919 63.200 0.032 0.000 0.786 229 S HN 0.376 nan 8.310 nan 0.000 0.492 230 S N -0.482 115.235 115.700 0.027 0.000 2.593 230 S HA 0.268 4.739 4.470 0.002 0.000 0.217 230 S C 1.050 175.660 174.600 0.016 0.000 0.966 230 S CA -0.211 57.997 58.200 0.013 0.000 0.914 230 S CB -0.125 63.095 63.200 0.034 0.000 0.776 230 S HN 0.480 nan 8.310 nan 0.000 0.523 231 K N 0.651 121.071 120.400 0.033 0.000 2.440 231 K HA 0.499 4.820 4.320 0.002 0.000 0.206 231 K C -0.381 176.226 176.600 0.013 0.000 1.025 231 K CA -0.073 56.234 56.287 0.032 0.000 1.135 231 K CB 0.486 33.026 32.500 0.066 0.000 0.856 231 K HN 0.438 nan 8.250 nan 0.000 0.502 232 I N -0.918 119.649 120.570 -0.004 0.000 2.994 232 I HA 0.383 4.554 4.170 0.002 0.000 0.306 232 I C -0.238 175.848 176.117 -0.051 0.000 1.195 232 I CA -0.926 60.356 61.300 -0.030 0.000 1.001 232 I CB 1.869 39.858 38.000 -0.019 0.000 1.244 232 I HN 0.081 nan 8.210 nan 0.000 0.437 233 G N 3.971 112.735 108.800 -0.060 0.000 2.510 233 G HA2 0.550 4.511 3.960 0.002 0.000 0.280 233 G HA3 0.550 4.511 3.960 0.002 0.000 0.280 233 G C -0.820 174.024 174.900 -0.093 0.000 1.386 233 G CA -0.523 44.535 45.100 -0.070 0.000 1.047 233 G HN 0.519 nan 8.290 nan 0.000 0.527 234 R N -0.649 119.800 120.500 -0.085 0.000 2.686 234 R HA 0.390 4.731 4.340 0.002 0.000 0.283 234 R C -0.865 175.436 176.300 0.000 0.000 0.978 234 R CA -1.027 55.033 56.100 -0.065 0.000 0.897 234 R CB 2.008 32.216 30.300 -0.153 0.000 1.192 234 R HN 0.316 nan 8.270 nan 0.000 0.457 235 K N 1.041 121.458 120.400 0.028 0.000 2.219 235 K HA 0.070 4.391 4.320 0.002 0.000 0.258 235 K C 0.650 177.018 176.600 -0.387 0.000 1.008 235 K CA -0.056 56.013 56.287 -0.363 0.000 0.928 235 K CB 0.267 32.189 32.500 -0.963 0.000 0.983 235 K HN 0.345 nan 8.250 nan 0.000 0.484 236 N N 2.033 120.517 118.700 -0.361 0.000 3.250 236 N HA 0.041 4.782 4.740 0.002 0.000 0.307 236 N C -1.224 174.164 175.510 -0.203 0.000 1.355 236 N CA -0.078 52.852 53.050 -0.202 0.000 1.192 236 N CB -0.391 38.032 38.487 -0.106 0.000 1.478 236 N HN 0.318 nan 8.380 nan 0.000 0.543 237 Y N 0.679 120.906 120.300 -0.123 0.000 2.457 237 Y HA 0.097 4.648 4.550 0.002 0.000 0.341 237 Y C 0.960 176.743 175.900 -0.196 0.000 1.240 237 Y CA -0.036 57.901 58.100 -0.272 0.000 1.437 237 Y CB 0.265 38.442 38.460 -0.473 0.000 1.328 237 Y HN 0.324 nan 8.280 nan 0.000 0.588 238 H N 1.193 120.294 119.070 0.053 0.000 2.496 238 H HA -0.120 4.436 4.556 0.001 0.000 0.323 238 H C -1.816 173.431 175.328 -0.135 0.000 1.054 238 H CA 0.561 56.558 56.048 -0.085 0.000 1.095 238 H CB -0.916 28.739 29.762 -0.178 0.000 1.595 238 H HN 0.580 nan 8.280 nan 0.000 0.388 239 P HA -0.155 nan 4.420 nan 0.000 0.221 239 P C 0.638 177.862 177.300 -0.127 0.000 1.145 239 P CA 1.380 64.455 63.100 -0.042 0.000 0.795 239 P CB 0.202 31.907 31.700 0.008 0.000 0.775 240 N N -0.878 117.743 118.700 -0.132 0.000 2.322 240 N HA 0.100 4.841 4.740 0.002 0.000 0.194 240 N C 0.060 175.365 175.510 -0.343 0.000 1.126 240 N CA -0.199 52.773 53.050 -0.130 0.000 0.845 240 N CB 0.139 38.624 38.487 -0.004 0.000 0.976 240 N HN 0.092 nan 8.380 nan 0.000 0.475 241 I N 1.097 121.331 120.570 -0.559 0.000 2.404 241 I HA 0.191 4.362 4.170 0.002 0.000 0.293 241 I C -0.298 175.383 176.117 -0.728 0.000 0.992 241 I CA -0.620 60.382 61.300 -0.496 0.000 1.149 241 I CB 1.169 38.896 38.000 -0.455 0.000 1.315 241 I HN 0.151 nan 8.210 nan 0.000 0.446 242 H N 5.139 124.169 119.070 -0.066 0.000 2.423 242 H HA 0.324 4.881 4.556 0.002 0.000 0.237 242 H C -2.329 172.929 175.328 -0.117 0.000 1.391 242 H CA -1.598 54.404 56.048 -0.076 0.000 1.453 242 H CB 0.649 30.406 29.762 -0.009 0.000 1.484 242 H HN 0.252 nan 8.280 nan 0.000 0.505 243 P HA -0.069 nan 4.420 nan 0.000 0.265 243 P C 1.271 178.548 177.300 -0.038 0.000 1.187 243 P CA 0.401 63.208 63.100 -0.487 0.000 0.766 243 P CB 0.962 32.217 31.700 -0.742 0.000 0.820 244 T N -1.747 112.886 114.554 0.132 0.000 3.057 244 T HA 0.077 4.428 4.350 0.002 0.000 0.254 244 T C 0.395 175.145 174.700 0.084 0.000 1.094 244 T CA 0.109 62.282 62.100 0.121 0.000 1.088 244 T CB -0.224 68.741 68.868 0.161 0.000 0.934 244 T HN 0.283 nan 8.240 nan 0.000 0.497 245 E N 1.873 122.124 120.200 0.084 0.000 2.373 245 E HA 0.393 4.744 4.350 0.002 0.000 0.263 245 E C 0.807 177.419 176.600 0.021 0.000 1.073 245 E CA -0.475 55.956 56.400 0.051 0.000 0.894 245 E CB 0.842 30.570 29.700 0.046 0.000 1.008 245 E HN 0.337 nan 8.360 nan 0.000 0.420 246 K N 0.111 120.521 120.400 0.017 0.000 2.361 246 K HA 0.215 4.536 4.320 0.002 0.000 0.194 246 K C -0.063 176.534 176.600 -0.006 0.000 1.032 246 K CA 0.253 56.543 56.287 0.005 0.000 1.048 246 K CB 0.487 32.993 32.500 0.011 0.000 0.842 246 K HN 0.272 nan 8.250 nan 0.000 0.526 247 E N -0.067 120.135 120.200 0.003 0.000 2.335 247 E HA 0.320 4.671 4.350 0.002 0.000 0.280 247 E C -1.578 175.037 176.600 0.025 0.000 0.918 247 E CA -0.878 55.522 56.400 0.000 0.000 0.765 247 E CB 0.748 30.450 29.700 0.003 0.000 1.218 247 E HN 0.054 nan 8.360 nan 0.000 0.425 248 F N 2.634 122.524 119.950 -0.100 0.000 2.602 248 F HA 0.252 4.780 4.527 0.002 0.000 0.367 248 F C -0.266 175.400 175.800 -0.223 0.000 1.126 248 F CA 0.927 58.851 58.000 -0.127 0.000 1.321 248 F CB 0.580 39.484 39.000 -0.159 0.000 1.094 248 F HN 0.348 nan 8.300 nan 0.000 0.594 249 D N 5.670 125.703 120.400 -0.612 0.000 2.788 249 D HA 0.187 4.828 4.640 0.002 0.000 0.247 249 D C -1.004 175.057 176.300 -0.398 0.000 1.236 249 D CA -0.208 53.564 54.000 -0.380 0.000 0.898 249 D CB 0.899 41.589 40.800 -0.183 0.000 1.401 249 D HN 0.136 nan 8.370 nan 0.000 0.549 250 F N 2.179 122.165 119.950 0.061 0.000 2.533 250 F HA 0.089 4.617 4.527 0.002 0.000 0.378 250 F C 1.738 177.529 175.800 -0.015 0.000 1.070 250 F CA -0.141 57.933 58.000 0.124 0.000 1.172 250 F CB 0.316 39.446 39.000 0.216 0.000 1.085 250 F HN 0.331 nan 8.300 nan 0.000 0.552 251 L N 3.163 124.440 121.223 0.089 0.000 2.416 251 L HA 0.002 4.343 4.340 0.002 0.000 0.216 251 L C 1.550 178.261 176.870 -0.267 0.000 1.098 251 L CA 0.472 55.242 54.840 -0.116 0.000 0.840 251 L CB -0.210 41.747 42.059 -0.170 0.000 0.981 251 L HN 0.668 nan 8.230 nan 0.000 0.462 252 V N -6.135 113.694 119.914 -0.140 0.000 3.151 252 V HA 0.128 4.249 4.120 0.002 0.000 0.235 252 V C 0.658 176.692 176.094 -0.100 0.000 1.501 252 V CA -0.518 61.682 62.300 -0.167 0.000 1.211 252 V CB -0.560 31.136 31.823 -0.212 0.000 1.049 252 V HN 0.120 nan 8.190 nan 0.000 0.455 253 Y N 4.858 125.132 120.300 -0.044 0.000 2.852 253 Y HA 0.248 4.798 4.550 0.001 0.000 0.343 253 Y C 1.135 176.671 175.900 -0.608 0.000 1.280 253 Y CA 0.581 58.562 58.100 -0.198 0.000 1.604 253 Y CB 0.136 38.622 38.460 0.044 0.000 1.216 253 Y HN 0.411 nan 8.280 nan 0.000 0.541 254 R N 2.299 121.692 120.500 -1.845 0.000 3.651 254 R HA -0.190 4.151 4.340 0.002 0.000 0.292 254 R C -1.042 174.810 176.300 -0.747 0.000 1.161 254 R CA 0.635 55.902 56.100 -1.389 0.000 0.787 254 R CB -1.781 27.892 30.300 -1.043 0.000 1.249 254 R HN 0.556 nan 8.270 nan 0.000 0.476 255 K N 0.258 120.259 120.400 -0.664 0.000 2.340 255 K HA 0.377 4.698 4.320 0.002 0.000 0.244 255 K C 1.101 177.574 176.600 -0.210 0.000 0.973 255 K CA -0.815 55.282 56.287 -0.317 0.000 0.828 255 K CB 1.306 33.681 32.500 -0.209 0.000 1.226 255 K HN -0.246 nan 8.250 nan 0.000 0.437 256 K N 1.412 121.731 120.400 -0.135 0.000 1.975 256 K HA -0.008 4.313 4.320 0.002 0.000 0.210 256 K C 0.238 176.790 176.600 -0.079 0.000 1.041 256 K CA 1.467 57.703 56.287 -0.086 0.000 0.942 256 K CB -0.018 32.442 32.500 -0.067 0.000 0.729 256 K HN 0.418 nan 8.250 nan 0.000 0.439 257 K N 0.590 120.943 120.400 -0.079 0.000 2.480 257 K HA 0.206 4.527 4.320 0.002 0.000 0.258 257 K C -1.260 175.289 176.600 -0.086 0.000 0.990 257 K CA -1.015 55.230 56.287 -0.071 0.000 0.857 257 K CB 1.489 33.961 32.500 -0.046 0.000 1.384 257 K HN 0.076 nan 8.250 nan 0.000 0.446 258 D N 0.027 120.378 120.400 -0.081 0.000 2.414 258 D HA 0.083 4.724 4.640 0.002 0.000 0.259 258 D C -1.830 174.451 176.300 -0.031 0.000 1.269 258 D CA -1.684 52.251 54.000 -0.108 0.000 1.028 258 D CB -0.253 40.518 40.800 -0.049 0.000 1.093 258 D HN 0.111 nan 8.370 nan 0.000 0.545 259 P HA -0.065 nan 4.420 nan 0.000 0.223 259 P C 0.619 177.937 177.300 0.031 0.000 1.144 259 P CA 0.961 64.074 63.100 0.022 0.000 0.783 259 P CB 0.116 31.844 31.700 0.047 0.000 0.771 260 N N -2.027 116.701 118.700 0.047 0.000 2.388 260 N HA 0.061 4.802 4.740 0.002 0.000 0.176 260 N C 1.383 176.905 175.510 0.020 0.000 1.062 260 N CA 1.317 54.389 53.050 0.037 0.000 0.895 260 N CB 0.368 38.886 38.487 0.051 0.000 1.018 260 N HN 0.152 nan 8.380 nan 0.000 0.456 261 G N 0.761 109.568 108.800 0.013 0.000 2.205 261 G HA2 -0.190 3.771 3.960 0.002 0.000 0.180 261 G HA3 -0.190 3.771 3.960 0.002 0.000 0.180 261 G C -0.402 174.494 174.900 -0.007 0.000 1.004 261 G CA -0.616 44.483 45.100 -0.002 0.000 0.670 261 G HN 0.291 nan 8.290 nan 0.000 0.496 262 N N 1.078 119.782 118.700 0.006 0.000 2.483 262 N HA 0.284 5.025 4.740 0.002 0.000 0.264 262 N C 0.299 175.788 175.510 -0.035 0.000 1.197 262 N CA -0.100 52.948 53.050 -0.002 0.000 0.927 262 N CB 0.800 39.308 38.487 0.036 0.000 1.065 262 N HN 0.266 nan 8.380 nan 0.000 0.461 263 K N 2.081 122.447 120.400 -0.057 0.000 2.447 263 K HA 0.049 4.370 4.320 0.002 0.000 0.281 263 K C -0.969 175.554 176.600 -0.128 0.000 1.031 263 K CA -0.073 56.163 56.287 -0.085 0.000 1.019 263 K CB 0.399 32.845 32.500 -0.090 0.000 0.918 263 K HN 0.234 nan 8.250 nan 0.000 0.476 264 V N 7.441 127.287 119.914 -0.113 0.000 2.370 264 V HA 0.282 4.403 4.120 0.002 0.000 0.283 264 V C 0.213 176.247 176.094 -0.099 0.000 1.023 264 V CA -0.798 61.429 62.300 -0.121 0.000 0.857 264 V CB 0.733 32.512 31.823 -0.072 0.000 0.985 264 V HN 0.663 nan 8.190 nan 0.000 0.443 265 I N 1.900 122.341 120.570 -0.217 0.000 2.498 265 I HA 0.877 5.048 4.170 0.002 0.000 0.301 265 I C 0.398 176.519 176.117 0.006 0.000 0.984 265 I CA -0.692 60.526 61.300 -0.137 0.000 1.204 265 I CB 1.813 39.661 38.000 -0.252 0.000 1.362 265 I HN 0.560 nan 8.210 nan 0.000 0.471 266 A N 4.368 127.203 122.820 0.025 0.000 2.798 266 A HA 0.213 4.534 4.320 0.002 0.000 0.316 266 A C -0.324 177.220 177.584 -0.068 0.000 1.506 266 A CA -0.383 51.567 52.037 -0.145 0.000 1.162 266 A CB -0.461 18.465 19.000 -0.123 0.000 1.138 266 A HN 0.782 nan 8.150 nan 0.000 0.532 267 D N 1.844 122.283 120.400 0.065 0.000 2.295 267 D HA 0.261 4.902 4.640 0.002 0.000 0.248 267 D C -0.422 175.892 176.300 0.023 0.000 1.154 267 D CA -0.134 53.966 54.000 0.166 0.000 0.857 267 D CB 0.887 41.992 40.800 0.508 0.000 1.117 267 D HN 0.129 nan 8.370 nan 0.000 0.468 268 K N 4.578 124.983 120.400 0.008 0.000 2.222 268 K HA 0.275 4.596 4.320 0.002 0.000 0.243 268 K C 0.906 177.490 176.600 -0.026 0.000 1.160 268 K CA -0.137 56.131 56.287 -0.031 0.000 1.090 268 K CB 0.349 32.834 32.500 -0.025 0.000 1.694 268 K HN 0.425 nan 8.250 nan 0.000 0.361 269 I N 0.254 120.781 120.570 -0.071 0.000 2.270 269 I HA 0.009 4.180 4.170 0.002 0.000 0.239 269 I C 1.082 177.145 176.117 -0.090 0.000 1.080 269 I CA 0.338 61.570 61.300 -0.112 0.000 1.383 269 I CB 0.113 37.949 38.000 -0.272 0.000 1.097 269 I HN 0.391 nan 8.210 nan 0.000 0.420 270 I N 1.018 121.531 120.570 -0.095 0.000 2.532 270 I HA 0.461 4.632 4.170 0.002 0.000 0.292 270 I C 0.018 176.101 176.117 -0.056 0.000 1.014 270 I CA 0.064 61.319 61.300 -0.075 0.000 1.340 270 I CB 0.927 38.879 38.000 -0.080 0.000 1.422 270 I HN 0.375 nan 8.210 nan 0.000 0.528 271 G N 4.814 113.585 108.800 -0.049 0.000 3.409 271 G HA2 -0.121 3.840 3.960 0.002 0.000 0.686 271 G HA3 -0.121 3.840 3.960 0.002 0.000 0.686 271 G C -0.822 174.059 174.900 -0.033 0.000 1.017 271 G CA -0.361 44.714 45.100 -0.042 0.000 0.854 271 G HN 0.748 nan 8.290 nan 0.000 0.508 272 S N 0.946 116.629 115.700 -0.029 0.000 2.638 272 S HA 0.895 5.366 4.470 0.002 0.000 0.298 272 S C 1.573 176.162 174.600 -0.019 0.000 1.111 272 S CA 0.690 58.877 58.200 -0.021 0.000 1.027 272 S CB 1.574 64.763 63.200 -0.018 0.000 1.064 272 S HN 2.562 nan 8.310 nan 0.000 0.525 273 G N 2.166 110.959 108.800 -0.013 0.000 4.862 273 G HA2 -0.337 3.624 3.960 0.002 0.000 0.344 273 G HA3 -0.337 3.624 3.960 0.002 0.000 0.344 273 G C -0.008 174.885 174.900 -0.012 0.000 1.365 273 G CA 1.353 46.447 45.100 -0.010 0.000 1.066 273 G HN 1.016 nan 8.290 nan 0.000 0.808 274 K N 0.397 120.787 120.400 -0.017 0.000 2.522 274 K HA 0.483 4.804 4.320 0.002 0.000 0.275 274 K C 0.695 177.275 176.600 -0.034 0.000 1.006 274 K CA 0.247 56.522 56.287 -0.020 0.000 0.890 274 K CB 1.412 33.904 32.500 -0.013 0.000 1.475 274 K HN 1.478 nan 8.250 nan 0.000 0.441 275 N N 0.477 119.150 118.700 -0.045 0.000 2.979 275 N HA -0.170 4.571 4.740 0.002 0.000 0.234 275 N C -1.157 174.322 175.510 -0.051 0.000 0.938 275 N CA 1.199 54.209 53.050 -0.066 0.000 0.961 275 N CB -1.237 37.208 38.487 -0.070 0.000 1.089 275 N HN 0.830 nan 8.380 nan 0.000 0.576 276 K N 1.703 122.080 120.400 -0.038 0.000 2.383 276 K HA 0.239 4.560 4.320 0.002 0.000 0.286 276 K C -0.096 176.482 176.600 -0.036 0.000 1.051 276 K CA -0.049 56.217 56.287 -0.035 0.000 0.974 276 K CB 0.809 33.292 32.500 -0.028 0.000 0.968 276 K HN 0.103 nan 8.250 nan 0.000 0.475 277 R N 1.508 121.984 120.500 -0.039 0.000 2.490 277 R HA 0.168 4.509 4.340 0.002 0.000 0.280 277 R C -0.276 175.991 176.300 -0.055 0.000 1.077 277 R CA 0.052 56.132 56.100 -0.033 0.000 1.065 277 R CB 0.723 31.004 30.300 -0.030 0.000 1.003 277 R HN 0.588 nan 8.270 nan 0.000 0.470 278 T N 2.722 117.236 114.554 -0.066 0.000 2.929 278 T HA 0.234 4.585 4.350 0.002 0.000 0.331 278 T C -0.281 174.245 174.700 -0.290 0.000 1.120 278 T CA -0.479 61.507 62.100 -0.189 0.000 0.973 278 T CB 0.644 69.379 68.868 -0.222 0.000 1.036 278 T HN 0.417 nan 8.240 nan 0.000 0.502 279 T N 3.397 117.825 114.554 -0.210 0.000 2.910 279 T HA 0.413 4.764 4.350 0.002 0.000 0.293 279 T C -0.706 173.903 174.700 -0.152 0.000 1.015 279 T CA -0.130 61.917 62.100 -0.089 0.000 1.094 279 T CB 0.346 69.201 68.868 -0.022 0.000 0.968 279 T HN 0.371 nan 8.240 nan 0.000 0.521 280 Y N 2.549 123.009 120.300 0.267 0.000 2.376 280 Y HA 0.611 5.162 4.550 0.002 0.000 0.340 280 Y C -0.261 175.877 175.900 0.398 0.000 0.965 280 Y CA -0.944 57.313 58.100 0.262 0.000 1.078 280 Y CB 1.491 40.029 38.460 0.131 0.000 1.193 280 Y HN 0.675 nan 8.280 nan 0.000 0.452 281 W N 1.038 122.466 121.300 0.214 0.000 3.275 281 W HA 0.806 5.467 4.660 0.001 0.000 0.306 281 W C -2.081 174.526 176.519 0.147 0.000 1.259 281 W CA -2.006 55.445 57.345 0.177 0.000 1.194 281 W CB 1.212 30.774 29.460 0.170 0.000 1.375 281 W HN 0.724 nan 8.180 nan 0.000 0.564 282 A N 3.899 126.802 122.820 0.138 0.000 2.280 282 A HA 0.613 4.934 4.320 0.002 0.000 0.320 282 A C -1.713 175.840 177.584 -0.051 0.000 1.366 282 A CA -1.509 50.489 52.037 -0.064 0.000 0.938 282 A CB 0.956 20.012 19.000 0.093 0.000 1.157 282 A HN 0.320 nan 8.150 nan 0.000 0.536 283 P HA -0.237 nan 4.420 nan 0.000 0.216 283 P C 1.734 179.057 177.300 0.038 0.000 1.150 283 P CA 2.202 65.172 63.100 -0.217 0.000 0.843 283 P CB 0.302 31.764 31.700 -0.396 0.000 0.787 284 A N -1.142 121.677 122.820 -0.001 0.000 1.902 284 A HA -0.190 4.131 4.320 0.002 0.000 0.217 284 A C 2.157 179.781 177.584 0.066 0.000 1.181 284 A CA 1.727 53.783 52.037 0.032 0.000 0.623 284 A CB -1.407 17.602 19.000 0.015 0.000 0.818 284 A HN 0.204 nan 8.150 nan 0.000 0.443 285 I N -1.168 119.463 120.570 0.101 0.000 2.867 285 I HA 0.031 4.202 4.170 0.002 0.000 0.265 285 I C 0.708 176.878 176.117 0.088 0.000 1.162 285 I CA 0.600 61.944 61.300 0.074 0.000 1.471 285 I CB -0.022 38.020 38.000 0.069 0.000 1.123 285 I HN 0.314 nan 8.210 nan 0.000 0.440 286 Q N 2.294 122.224 119.800 0.217 0.000 2.963 286 Q HA 0.160 4.501 4.340 0.002 0.000 0.262 286 Q C -0.336 175.827 176.000 0.271 0.000 1.318 286 Q CA -0.091 55.865 55.803 0.255 0.000 1.089 286 Q CB 0.245 29.240 28.738 0.428 0.000 1.424 286 Q HN 0.199 nan 8.270 nan 0.000 0.560 287 K N 1.877 122.373 120.400 0.160 0.000 2.205 287 K HA 0.184 4.505 4.320 0.002 0.000 0.279 287 K C 0.490 177.142 176.600 0.086 0.000 1.027 287 K CA -0.426 55.944 56.287 0.137 0.000 0.932 287 K CB 0.669 33.224 32.500 0.092 0.000 1.032 287 K HN 0.494 nan 8.250 nan 0.000 0.466 288 L N 1.763 123.028 121.223 0.069 0.000 2.912 288 L HA 0.231 4.572 4.340 0.002 0.000 0.246 288 L C -0.032 176.857 176.870 0.032 0.000 1.371 288 L CA -0.471 54.390 54.840 0.035 0.000 1.196 288 L CB -1.086 40.982 42.059 0.015 0.000 1.596 288 L HN 0.784 nan 8.230 nan 0.000 0.429 289 E N 0.000 120.222 120.200 0.036 0.000 2.725 289 E HA 0.000 4.351 4.350 0.002 0.000 0.291 289 E CA 0.000 56.418 56.400 0.029 0.000 0.976 289 E CB 0.000 29.715 29.700 0.025 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440