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 1vme_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXPKIWT ERIFDDPEIY VLRIDDDRIR YFEAVWEIPE GISYNAYLVK DATA SEQUENCE LNGANVLIDG WKGNYAKEFI DALSKIVDPK EITHIIVNHT EPDHSGSLPA DATA SEQUENCE TLKTIGHDVE IIASNFGKRL LEGFYGIKDV TVVKDGEERE IGGKKFKFVX DATA SEQUENCE TPWLHWPDTX VTYLDGILFS CDVGGGYLLP EILDDSNESV VERYLPHVTK DATA SEQUENCE YIVTVIGHYK NYILEGAEKL SSLKIKALLP GHGLIWKKDP QRLLNHYVSV DATA SEQUENCE AKGDPKKGKV TVIYDSXYGF VENVXKKAID SLKEKGFTPV VYKFSDEERP DATA SEQUENCE AISEILKDIP DSEALIFGVS TYEAEIHPLX RFTLLEIIDK ANYEKPVLVF DATA SEQUENCE GVHGWAPSAE RTAGELLKET KFRILSFTEI KGSNXDERKI EEAISLLKKE DATA SEQUENCE LE 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.057 175.328 -0.451 0.000 0.993 -3 H CA 0.000 55.875 56.048 -0.289 0.000 1.023 -3 H CB 0.000 29.618 29.762 -0.239 0.000 1.292 -2 H N 1.597 120.571 119.070 -0.159 0.000 2.604 -2 H HA 0.432 4.988 4.556 -0.000 0.000 0.306 -2 H C 0.532 175.710 175.328 -0.249 0.000 1.075 -2 H CA 0.003 55.979 56.048 -0.120 0.000 1.357 -2 H CB 0.806 30.552 29.762 -0.027 0.000 1.426 -2 H HN 0.703 nan 8.280 nan 0.000 0.470 -1 H N 2.519 121.505 119.070 -0.140 0.000 2.544 -1 H HA 0.059 4.615 4.556 -0.000 0.000 0.269 -1 H C 0.177 175.173 175.328 -0.553 0.000 0.970 -1 H CA 0.608 56.419 56.048 -0.394 0.000 1.219 -1 H CB 0.701 30.102 29.762 -0.601 0.000 1.421 -1 H HN 0.629 nan 8.280 nan 0.000 0.555 3 K N 2.109 122.440 120.400 -0.115 0.000 2.412 3 K HA 0.422 4.742 4.320 -0.000 0.000 0.281 3 K C -0.647 175.874 176.600 -0.131 0.000 1.027 3 K CA -0.020 56.176 56.287 -0.151 0.000 0.989 3 K CB 0.245 32.643 32.500 -0.170 0.000 0.935 3 K HN 0.368 nan 8.250 nan 0.000 0.475 4 I N 4.681 125.175 120.570 -0.126 0.000 2.433 4 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 4 I C -1.116 175.028 176.117 0.044 0.000 1.001 4 I CA -0.907 60.412 61.300 0.032 0.000 1.119 4 I CB 1.258 39.330 38.000 0.120 0.000 1.289 4 I HN 0.597 nan 8.210 nan 0.000 0.438 5 W N 4.035 125.359 121.300 0.041 0.000 2.529 5 W HA 0.592 5.252 4.660 -0.000 0.000 0.321 5 W C -0.331 176.252 176.519 0.107 0.000 1.047 5 W CA -0.725 56.647 57.345 0.046 0.000 1.216 5 W CB 1.866 31.334 29.460 0.012 0.000 1.357 5 W HN 0.324 nan 8.180 nan 0.000 0.489 6 T N -0.090 114.646 114.554 0.304 0.000 2.965 6 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 6 T C -1.045 173.802 174.700 0.245 0.000 0.991 6 T CA -0.803 61.447 62.100 0.250 0.000 1.001 6 T CB 1.872 70.838 68.868 0.163 0.000 0.984 6 T HN 0.500 nan 8.240 nan 0.000 0.446 7 E N 1.950 122.313 120.200 0.272 0.000 2.352 7 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 7 E C -0.933 175.755 176.600 0.147 0.000 0.930 7 E CA -0.888 55.637 56.400 0.208 0.000 0.765 7 E CB 2.146 31.943 29.700 0.162 0.000 1.219 7 E HN 0.669 nan 8.360 nan 0.000 0.434 8 R N 4.218 124.702 120.500 -0.027 0.000 2.370 8 R HA 0.192 4.532 4.340 -0.000 0.000 0.309 8 R C 0.910 177.084 176.300 -0.210 0.000 1.059 8 R CA 0.316 56.178 56.100 -0.397 0.000 0.981 8 R CB 0.203 30.216 30.300 -0.479 0.000 0.972 8 R HN 0.620 nan 8.270 nan 0.000 0.437 9 I N 0.570 121.029 120.570 -0.186 0.000 4.070 9 I HA 0.357 4.527 4.170 -0.000 0.000 0.328 9 I C -0.707 175.049 176.117 -0.602 0.000 1.298 9 I CA -0.280 60.848 61.300 -0.288 0.000 1.173 9 I CB 0.426 38.314 38.000 -0.186 0.000 1.051 9 I HN 0.241 nan 8.210 nan 0.000 0.409 10 F N 0.812 120.698 119.950 -0.107 0.000 2.601 10 F HA 0.432 4.958 4.527 -0.000 0.000 0.309 10 F C 0.361 176.093 175.800 -0.112 0.000 1.089 10 F CA -0.798 57.145 58.000 -0.094 0.000 0.940 10 F CB 1.598 40.551 39.000 -0.079 0.000 1.273 10 F HN -0.272 nan 8.300 nan 0.000 0.450 11 D N -0.270 120.200 120.400 0.117 0.000 2.323 11 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 11 D C -0.306 176.026 176.300 0.053 0.000 0.973 11 D CA 1.277 55.303 54.000 0.043 0.000 0.890 11 D CB 0.351 41.163 40.800 0.020 0.000 1.011 11 D HN 0.381 nan 8.370 nan 0.000 0.499 12 D N 0.456 120.894 120.400 0.064 0.000 2.476 12 D HA 0.266 4.906 4.640 -0.000 0.000 0.251 12 D C -2.628 173.646 176.300 -0.044 0.000 1.291 12 D CA -1.775 52.233 54.000 0.013 0.000 0.939 12 D CB 1.687 42.488 40.800 0.001 0.000 1.221 12 D HN -0.212 nan 8.370 nan 0.000 0.567 13 P HA 0.177 nan 4.420 nan 0.000 0.272 13 P C -0.402 176.925 177.300 0.045 0.000 1.230 13 P CA -0.292 62.789 63.100 -0.033 0.000 0.788 13 P CB 0.527 32.178 31.700 -0.082 0.000 0.949 14 E N 1.715 121.957 120.200 0.071 0.000 2.104 14 E HA 0.205 4.555 4.350 -0.000 0.000 0.278 14 E C -0.775 175.904 176.600 0.132 0.000 1.127 14 E CA -0.094 56.354 56.400 0.080 0.000 0.897 14 E CB -0.294 29.476 29.700 0.117 0.000 1.043 14 E HN 0.314 nan 8.360 nan 0.000 0.410 15 I N 4.957 125.586 120.570 0.099 0.000 2.465 15 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 15 I C -1.024 175.140 176.117 0.079 0.000 1.014 15 I CA -0.919 60.525 61.300 0.240 0.000 1.093 15 I CB 1.177 39.408 38.000 0.385 0.000 1.267 15 I HN 0.459 nan 8.210 nan 0.000 0.431 16 Y N 4.685 125.149 120.300 0.272 0.000 2.387 16 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 16 Y C 0.050 176.129 175.900 0.298 0.000 1.067 16 Y CA -0.801 57.434 58.100 0.226 0.000 1.114 16 Y CB 1.894 40.439 38.460 0.141 0.000 1.208 16 Y HN 0.237 nan 8.280 nan 0.000 0.458 17 V N 4.995 125.122 119.914 0.356 0.000 2.539 17 V HA 0.527 4.647 4.120 -0.000 0.000 0.292 17 V C -1.045 175.153 176.094 0.173 0.000 1.045 17 V CA -0.778 61.623 62.300 0.169 0.000 0.945 17 V CB 1.100 32.987 31.823 0.106 0.000 0.993 17 V HN 0.640 nan 8.190 nan 0.000 0.464 18 L N 7.554 128.855 121.223 0.130 0.000 2.318 18 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 18 L C -0.013 177.193 176.870 0.560 0.000 1.008 18 L CA -0.071 54.968 54.840 0.332 0.000 0.846 18 L CB 1.256 43.437 42.059 0.203 0.000 1.220 18 L HN 0.621 nan 8.230 nan 0.000 0.423 19 R N 3.979 124.751 120.500 0.453 0.000 2.494 19 R HA 0.716 5.056 4.340 -0.000 0.000 0.305 19 R C -1.389 174.940 176.300 0.047 0.000 0.959 19 R CA -0.571 55.650 56.100 0.202 0.000 0.864 19 R CB 1.692 31.946 30.300 -0.077 0.000 1.159 19 R HN 0.645 nan 8.270 nan 0.000 0.446 20 I N 2.935 123.194 120.570 -0.518 0.000 2.474 20 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 20 I C -1.204 174.615 176.117 -0.497 0.000 1.005 20 I CA -0.879 59.980 61.300 -0.735 0.000 1.113 20 I CB 1.902 38.949 38.000 -1.588 0.000 1.289 20 I HN 0.664 nan 8.210 nan 0.000 0.436 21 D N 6.057 126.267 120.400 -0.317 0.000 2.443 21 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 21 D C -0.834 175.302 176.300 -0.273 0.000 1.097 21 D CA 0.043 53.911 54.000 -0.219 0.000 0.865 21 D CB 0.939 41.729 40.800 -0.017 0.000 1.034 21 D HN 0.341 nan 8.370 nan 0.000 0.511 22 D N 1.789 122.001 120.400 -0.314 0.000 2.402 22 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 22 D C 0.268 176.529 176.300 -0.065 0.000 1.226 22 D CA -0.340 53.569 54.000 -0.152 0.000 0.918 22 D CB 0.548 41.321 40.800 -0.045 0.000 1.043 22 D HN 0.247 nan 8.370 nan 0.000 0.506 23 D N 2.015 122.380 120.400 -0.058 0.000 2.363 23 D HA 0.023 4.663 4.640 -0.000 0.000 0.214 23 D C 1.338 177.614 176.300 -0.041 0.000 1.093 23 D CA -0.112 53.882 54.000 -0.010 0.000 0.837 23 D CB 0.313 41.134 40.800 0.035 0.000 0.948 23 D HN 0.088 nan 8.370 nan 0.000 0.507 24 R N 0.416 120.857 120.500 -0.099 0.000 2.090 24 R HA 0.358 4.698 4.340 -0.000 0.000 0.219 24 R C 0.896 177.223 176.300 0.045 0.000 1.100 24 R CA -0.115 55.914 56.100 -0.119 0.000 0.991 24 R CB -0.400 29.867 30.300 -0.054 0.000 0.893 24 R HN 0.260 nan 8.270 nan 0.000 0.443 25 I N 1.401 122.024 120.570 0.089 0.000 2.775 25 I HA -0.177 3.993 4.170 -0.000 0.000 0.290 25 I C 0.710 176.829 176.117 0.002 0.000 1.203 25 I CA 0.663 62.022 61.300 0.098 0.000 1.433 25 I CB 0.542 38.673 38.000 0.217 0.000 1.354 25 I HN 0.250 nan 8.210 nan 0.000 0.579 26 R N 4.942 125.371 120.500 -0.119 0.000 2.257 26 R HA 0.153 4.493 4.340 -0.000 0.000 0.195 26 R C -0.849 175.110 176.300 -0.568 0.000 0.921 26 R CA 0.201 56.035 56.100 -0.444 0.000 1.069 26 R CB 0.408 30.250 30.300 -0.763 0.000 1.115 26 R HN 0.502 nan 8.270 nan 0.000 0.571 27 Y N -0.119 120.246 120.300 0.107 0.000 2.349 27 Y HA 0.285 4.835 4.550 -0.000 0.000 0.324 27 Y C -0.648 175.354 175.900 0.170 0.000 1.005 27 Y CA -1.593 56.568 58.100 0.103 0.000 1.240 27 Y CB 0.764 39.236 38.460 0.019 0.000 1.117 27 Y HN -0.134 nan 8.280 nan 0.000 0.463 28 F N 3.766 123.854 119.950 0.230 0.000 2.484 28 F HA 0.195 4.722 4.527 -0.000 0.000 0.360 28 F C 1.099 177.058 175.800 0.265 0.000 1.101 28 F CA -0.021 58.156 58.000 0.295 0.000 1.251 28 F CB 0.517 39.771 39.000 0.424 0.000 1.132 28 F HN 0.767 nan 8.300 nan 0.000 0.570 29 E N 3.203 123.182 120.200 -0.369 0.000 2.883 29 E HA -0.304 4.046 4.350 -0.000 0.000 0.271 29 E C 0.598 177.124 176.600 -0.123 0.000 1.049 29 E CA 0.467 56.741 56.400 -0.209 0.000 0.817 29 E CB -1.604 28.087 29.700 -0.015 0.000 1.407 29 E HN 1.066 nan 8.360 nan 0.000 0.434 30 A N -1.661 121.127 122.820 -0.053 0.000 2.847 30 A HA -0.280 4.040 4.320 -0.000 0.000 0.263 30 A C 1.114 178.602 177.584 -0.160 0.000 1.391 30 A CA 1.667 53.684 52.037 -0.034 0.000 0.866 30 A CB -1.811 17.157 19.000 -0.054 0.000 1.057 30 A HN 0.862 nan 8.150 nan 0.000 0.673 31 V N -3.215 116.544 119.914 -0.258 0.000 3.161 31 V HA 0.331 4.451 4.120 -0.000 0.000 0.228 31 V C 0.177 176.064 176.094 -0.344 0.000 1.415 31 V CA 0.820 62.812 62.300 -0.513 0.000 1.285 31 V CB 0.161 31.421 31.823 -0.938 0.000 1.100 31 V HN 0.692 nan 8.190 nan 0.000 0.478 32 W N 2.578 124.046 121.300 0.279 0.000 2.358 32 W HA 0.593 5.253 4.660 -0.000 0.000 0.307 32 W C -0.075 176.577 176.519 0.222 0.000 1.203 32 W CA -0.546 56.951 57.345 0.253 0.000 1.279 32 W CB 0.365 29.989 29.460 0.274 0.000 1.264 32 W HN 0.164 nan 8.180 nan 0.000 0.474 33 E N 3.990 124.445 120.200 0.425 0.000 2.328 33 E HA 0.130 4.480 4.350 -0.000 0.000 0.265 33 E C 0.101 176.743 176.600 0.069 0.000 1.057 33 E CA 0.088 56.644 56.400 0.260 0.000 0.916 33 E CB 0.075 29.927 29.700 0.252 0.000 0.993 33 E HN 0.444 nan 8.360 nan 0.000 0.446 34 I N 0.413 120.949 120.570 -0.056 0.000 2.862 34 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 34 I C -2.124 173.934 176.117 -0.098 0.000 1.339 34 I CA -2.207 58.997 61.300 -0.159 0.000 1.002 34 I CB 1.401 39.153 38.000 -0.413 0.000 1.618 34 I HN 0.250 nan 8.210 nan 0.000 0.593 35 P HA -0.213 nan 4.420 nan 0.000 0.221 35 P C 1.175 178.466 177.300 -0.015 0.000 1.145 35 P CA 1.414 64.497 63.100 -0.028 0.000 0.795 35 P CB 0.137 31.840 31.700 0.004 0.000 0.775 36 E N 0.270 120.457 120.200 -0.021 0.000 2.427 36 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 36 E C 1.062 177.630 176.600 -0.053 0.000 1.028 36 E CA 0.900 57.273 56.400 -0.044 0.000 0.864 36 E CB -0.765 28.878 29.700 -0.094 0.000 0.813 36 E HN 0.181 nan 8.360 nan 0.000 0.514 37 G N 1.141 109.908 108.800 -0.055 0.000 2.760 37 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 37 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 37 G C -0.786 174.084 174.900 -0.050 0.000 1.359 37 G CA -0.130 44.940 45.100 -0.049 0.000 0.861 37 G HN 0.404 nan 8.290 nan 0.000 0.541 38 I N -0.124 120.394 120.570 -0.086 0.000 2.775 38 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 38 I C 0.405 176.330 176.117 -0.319 0.000 1.287 38 I CA -0.204 61.020 61.300 -0.127 0.000 1.029 38 I CB 2.103 40.028 38.000 -0.126 0.000 1.282 38 I HN 1.360 nan 8.210 nan 0.000 0.426 39 S N 4.966 120.509 115.700 -0.261 0.000 2.654 39 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 39 S C -1.382 172.982 174.600 -0.393 0.000 1.180 39 S CA -0.343 57.630 58.200 -0.379 0.000 1.021 39 S CB 1.336 64.404 63.200 -0.220 0.000 1.018 39 S HN 0.406 nan 8.310 nan 0.000 0.532 40 Y N 0.798 121.076 120.300 -0.038 0.000 2.341 40 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 40 Y C -0.223 175.676 175.900 -0.001 0.000 0.965 40 Y CA -1.393 56.702 58.100 -0.008 0.000 1.108 40 Y CB 1.212 39.629 38.460 -0.071 0.000 1.180 40 Y HN 0.615 nan 8.280 nan 0.000 0.458 41 N N 2.166 121.015 118.700 0.249 0.000 2.407 41 N HA 0.726 5.466 4.740 -0.000 0.000 0.277 41 N C -0.906 174.688 175.510 0.141 0.000 0.995 41 N CA -0.570 52.562 53.050 0.137 0.000 0.903 41 N CB 2.118 40.622 38.487 0.028 0.000 1.218 41 N HN 0.734 nan 8.380 nan 0.000 0.487 42 A N 1.769 124.647 122.820 0.096 0.000 2.350 42 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 42 A C -1.504 175.913 177.584 -0.278 0.000 1.132 42 A CA -0.470 51.603 52.037 0.060 0.000 0.811 42 A CB 1.063 20.194 19.000 0.218 0.000 1.313 42 A HN 0.554 nan 8.150 nan 0.000 0.454 43 Y N -0.979 119.486 120.300 0.275 0.000 2.553 43 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 43 Y C -0.638 175.371 175.900 0.182 0.000 1.019 43 Y CA -0.745 57.518 58.100 0.273 0.000 1.032 43 Y CB 2.221 40.905 38.460 0.373 0.000 1.284 43 Y HN 0.630 nan 8.280 nan 0.000 0.466 44 L N 2.600 124.044 121.223 0.367 0.000 2.356 44 L HA 0.813 5.153 4.340 -0.000 0.000 0.277 44 L C -1.591 175.475 176.870 0.326 0.000 0.996 44 L CA -0.652 54.343 54.840 0.259 0.000 0.822 44 L CB 1.636 43.788 42.059 0.154 0.000 1.256 44 L HN 0.450 nan 8.230 nan 0.000 0.413 45 V N 4.847 124.899 119.914 0.230 0.000 2.328 45 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 45 V C -0.168 176.049 176.094 0.204 0.000 1.021 45 V CA -0.760 61.681 62.300 0.235 0.000 0.838 45 V CB 1.074 33.022 31.823 0.209 0.000 0.999 45 V HN 0.637 nan 8.190 nan 0.000 0.447 46 K N 6.125 126.661 120.400 0.226 0.000 2.264 46 K HA 0.665 4.985 4.320 -0.000 0.000 0.277 46 K C -0.870 175.815 176.600 0.142 0.000 1.067 46 K CA -0.257 56.137 56.287 0.179 0.000 0.900 46 K CB 1.252 33.881 32.500 0.215 0.000 1.124 46 K HN 0.514 nan 8.250 nan 0.000 0.469 47 L N 1.309 122.603 121.223 0.118 0.000 2.267 47 L HA 0.368 4.708 4.340 -0.000 0.000 0.264 47 L C 0.180 177.097 176.870 0.079 0.000 1.021 47 L CA -1.280 53.618 54.840 0.097 0.000 0.861 47 L CB 0.811 42.937 42.059 0.111 0.000 1.443 47 L HN 0.471 nan 8.230 nan 0.000 0.475 48 N N 0.547 119.286 118.700 0.065 0.000 2.415 48 N HA 0.271 5.011 4.740 -0.000 0.000 0.250 48 N C 0.501 176.045 175.510 0.056 0.000 1.127 48 N CA 0.962 54.044 53.050 0.054 0.000 0.945 48 N CB 0.396 38.908 38.487 0.043 0.000 1.196 48 N HN 0.761 nan 8.380 nan 0.000 0.499 49 G N 1.623 110.458 108.800 0.058 0.000 2.157 49 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.248 49 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.248 49 G C -0.046 174.905 174.900 0.085 0.000 0.979 49 G CA 0.189 45.326 45.100 0.061 0.000 0.650 49 G HN 1.006 nan 8.290 nan 0.000 0.529 50 A N -0.629 122.247 122.820 0.094 0.000 2.574 50 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 50 A C -0.999 176.655 177.584 0.117 0.000 1.062 50 A CA -0.593 51.520 52.037 0.127 0.000 0.686 50 A CB 1.272 20.324 19.000 0.086 0.000 1.285 50 A HN 0.374 nan 8.150 nan 0.000 0.403 51 N N 0.790 119.574 118.700 0.139 0.000 2.461 51 N HA 0.477 5.217 4.740 -0.000 0.000 0.284 51 N C -1.511 174.074 175.510 0.126 0.000 1.049 51 N CA -0.221 52.898 53.050 0.115 0.000 0.889 51 N CB 2.162 40.699 38.487 0.083 0.000 1.365 51 N HN 0.346 nan 8.380 nan 0.000 0.499 52 V N 2.830 122.805 119.914 0.103 0.000 2.357 52 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 52 V C 0.042 176.178 176.094 0.070 0.000 1.018 52 V CA -0.827 61.513 62.300 0.067 0.000 0.841 52 V CB 1.527 33.338 31.823 -0.019 0.000 0.991 52 V HN 0.462 nan 8.190 nan 0.000 0.437 53 L N 7.043 128.308 121.223 0.070 0.000 2.305 53 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 53 L C -0.392 176.519 176.870 0.069 0.000 1.085 53 L CA 0.400 55.291 54.840 0.086 0.000 0.813 53 L CB 0.790 42.908 42.059 0.098 0.000 1.157 53 L HN 0.527 nan 8.230 nan 0.000 0.436 54 I N 5.403 126.029 120.570 0.094 0.000 2.411 54 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 54 I C -0.575 175.654 176.117 0.187 0.000 1.012 54 I CA -0.687 60.661 61.300 0.080 0.000 1.119 54 I CB 1.005 38.940 38.000 -0.108 0.000 1.261 54 I HN 0.686 nan 8.210 nan 0.000 0.448 55 D N 3.937 124.422 120.400 0.142 0.000 3.856 55 D HA -0.125 4.515 4.640 -0.000 0.000 0.276 55 D C -0.044 176.282 176.300 0.044 0.000 2.073 55 D CA 1.267 55.354 54.000 0.144 0.000 1.163 55 D CB -0.555 40.383 40.800 0.230 0.000 0.937 55 D HN 0.829 nan 8.370 nan 0.000 1.140 56 G N -2.434 106.364 108.800 -0.003 0.000 2.570 56 G HA2 0.516 4.476 3.960 -0.000 0.000 0.310 56 G HA3 0.516 4.476 3.960 -0.000 0.000 0.310 56 G C -1.850 172.978 174.900 -0.121 0.000 1.266 56 G CA -0.386 44.451 45.100 -0.439 0.000 0.825 56 G HN 0.279 nan 8.290 nan 0.000 0.483 57 W N 0.329 121.300 121.300 -0.550 0.000 2.850 57 W HA 0.693 5.353 4.660 -0.000 0.000 0.349 57 W C 0.347 176.694 176.519 -0.287 0.000 1.133 57 W CA -1.578 55.617 57.345 -0.251 0.000 1.117 57 W CB 1.370 30.817 29.460 -0.020 0.000 1.442 57 W HN 0.580 nan 8.180 nan 0.000 0.575 58 K N 0.354 120.669 120.400 -0.142 0.000 2.469 58 K HA 0.161 4.481 4.320 -0.000 0.000 0.274 58 K C 1.370 177.956 176.600 -0.024 0.000 0.983 58 K CA 0.849 57.005 56.287 -0.219 0.000 0.974 58 K CB 0.547 32.806 32.500 -0.402 0.000 0.913 58 K HN 0.674 nan 8.250 nan 0.000 0.493 59 G N 2.896 111.650 108.800 -0.076 0.000 2.448 59 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 59 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 59 G C 1.064 175.934 174.900 -0.050 0.000 1.127 59 G CA 0.755 45.829 45.100 -0.044 0.000 0.766 59 G HN 0.886 nan 8.290 nan 0.000 0.552 60 N N -0.007 118.599 118.700 -0.158 0.000 2.520 60 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 60 N C 0.500 175.836 175.510 -0.290 0.000 1.068 60 N CA 0.680 53.563 53.050 -0.279 0.000 0.911 60 N CB -0.396 37.835 38.487 -0.427 0.000 0.961 60 N HN 0.399 nan 8.380 nan 0.000 0.446 61 Y N 0.016 120.402 120.300 0.144 0.000 2.681 61 Y HA 0.577 5.127 4.550 -0.000 0.000 0.267 61 Y C 1.918 178.016 175.900 0.331 0.000 1.166 61 Y CA -0.832 57.423 58.100 0.259 0.000 1.209 61 Y CB -0.015 38.642 38.460 0.329 0.000 1.161 61 Y HN 0.118 nan 8.280 nan 0.000 0.534 62 A N 0.076 123.067 122.820 0.286 0.000 1.902 62 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 62 A C 2.403 180.131 177.584 0.241 0.000 1.181 62 A CA 2.073 54.245 52.037 0.225 0.000 0.623 62 A CB -0.428 18.629 19.000 0.094 0.000 0.818 62 A HN 0.219 nan 8.150 nan 0.000 0.443 63 K N -0.315 120.207 120.400 0.203 0.000 2.025 63 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 63 K C 1.953 178.664 176.600 0.185 0.000 1.049 63 K CA 1.864 58.244 56.287 0.154 0.000 0.933 63 K CB -0.597 31.976 32.500 0.122 0.000 0.714 63 K HN 0.670 nan 8.250 nan 0.000 0.438 64 E N -0.301 120.077 120.200 0.297 0.000 2.085 64 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 64 E C 1.707 178.503 176.600 0.325 0.000 0.994 64 E CA 1.785 58.400 56.400 0.358 0.000 0.801 64 E CB -0.430 29.577 29.700 0.512 0.000 0.743 64 E HN 0.538 nan 8.360 nan 0.000 0.453 65 F N 0.553 120.575 119.950 0.121 0.000 2.102 65 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 65 F C 1.872 177.478 175.800 -0.323 0.000 1.105 65 F CA 1.328 59.028 58.000 -0.500 0.000 1.239 65 F CB -0.141 38.555 39.000 -0.506 0.000 0.991 65 F HN -0.041 nan 8.300 nan 0.000 0.474 66 I N 0.050 120.523 120.570 -0.163 0.000 2.353 66 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 66 I C 1.889 177.868 176.117 -0.231 0.000 1.119 66 I CA 1.199 62.355 61.300 -0.241 0.000 1.417 66 I CB -0.489 37.477 38.000 -0.056 0.000 1.078 66 I HN 0.062 nan 8.210 nan 0.000 0.421 67 D N 0.999 121.326 120.400 -0.122 0.000 2.097 67 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 67 D C 2.291 178.512 176.300 -0.132 0.000 0.989 67 D CA 1.578 55.527 54.000 -0.085 0.000 0.827 67 D CB -0.264 40.533 40.800 -0.005 0.000 0.966 67 D HN 0.330 nan 8.370 nan 0.000 0.456 68 A N 0.701 123.421 122.820 -0.166 0.000 1.902 68 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 68 A C 2.152 179.555 177.584 -0.301 0.000 1.181 68 A CA 1.012 52.949 52.037 -0.168 0.000 0.623 68 A CB -0.770 18.173 19.000 -0.096 0.000 0.818 68 A HN 0.236 nan 8.150 nan 0.000 0.443 69 L N 0.999 121.898 121.223 -0.540 0.000 2.046 69 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 69 L C 2.690 179.370 176.870 -0.318 0.000 1.077 69 L CA 2.790 57.313 54.840 -0.528 0.000 0.747 69 L CB -0.680 40.920 42.059 -0.765 0.000 0.896 69 L HN 0.507 nan 8.230 nan 0.000 0.432 70 S N -1.618 113.926 115.700 -0.259 0.000 2.500 70 S HA -0.199 4.271 4.470 -0.000 0.000 0.239 70 S C 1.881 176.398 174.600 -0.139 0.000 0.989 70 S CA 1.113 59.211 58.200 -0.170 0.000 0.951 70 S CB -0.569 62.553 63.200 -0.129 0.000 0.759 70 S HN 0.566 nan 8.310 nan 0.000 0.523 71 K N 0.853 121.166 120.400 -0.146 0.000 2.305 71 K HA 0.264 4.584 4.320 -0.000 0.000 0.199 71 K C 1.856 178.371 176.600 -0.140 0.000 1.047 71 K CA 1.181 57.402 56.287 -0.110 0.000 0.976 71 K CB -0.139 32.314 32.500 -0.078 0.000 0.765 71 K HN 0.739 nan 8.250 nan 0.000 0.474 72 I N -3.704 116.736 120.570 -0.216 0.000 4.035 72 I HA 0.193 4.363 4.170 -0.000 0.000 0.321 72 I C 0.198 176.133 176.117 -0.303 0.000 1.289 72 I CA -0.373 60.726 61.300 -0.335 0.000 1.236 72 I CB 0.995 38.643 38.000 -0.587 0.000 1.076 72 I HN -0.229 nan 8.210 nan 0.000 0.418 73 V N 1.258 121.044 119.914 -0.214 0.000 3.077 73 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 73 V C -1.626 174.402 176.094 -0.110 0.000 1.276 73 V CA -0.636 61.576 62.300 -0.146 0.000 0.993 73 V CB 2.340 34.082 31.823 -0.135 0.000 1.076 73 V HN 0.218 nan 8.190 nan 0.000 0.434 74 D N 6.280 126.638 120.400 -0.070 0.000 2.382 74 D HA 0.241 4.881 4.640 -0.000 0.000 0.259 74 D C -1.714 174.556 176.300 -0.049 0.000 1.224 74 D CA -1.437 52.532 54.000 -0.052 0.000 0.894 74 D CB 2.016 42.802 40.800 -0.024 0.000 1.127 74 D HN 0.315 nan 8.370 nan 0.000 0.487 75 P HA -0.139 nan 4.420 nan 0.000 0.219 75 P C 1.135 178.407 177.300 -0.047 0.000 1.146 75 P CA 1.820 64.874 63.100 -0.076 0.000 0.808 75 P CB 0.104 31.744 31.700 -0.099 0.000 0.779 76 K N 0.492 120.887 120.400 -0.007 0.000 2.281 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 76 K C 1.677 178.405 176.600 0.213 0.000 1.046 76 K CA 1.534 57.876 56.287 0.092 0.000 0.938 76 K CB -1.447 31.111 32.500 0.096 0.000 0.737 76 K HN 0.377 nan 8.250 nan 0.000 0.458 77 E N -0.641 119.618 120.200 0.097 0.000 2.479 77 E HA 0.209 4.559 4.350 -0.000 0.000 0.193 77 E C -0.327 176.329 176.600 0.093 0.000 1.049 77 E CA -0.459 55.995 56.400 0.090 0.000 0.870 77 E CB -0.001 29.724 29.700 0.042 0.000 0.944 77 E HN 0.583 nan 8.360 nan 0.000 0.492 78 I N 1.579 122.197 120.570 0.081 0.000 2.556 78 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 78 I C 1.544 177.734 176.117 0.122 0.000 1.114 78 I CA 0.402 61.743 61.300 0.069 0.000 1.418 78 I CB 1.166 39.170 38.000 0.008 0.000 1.394 78 I HN 0.072 nan 8.210 nan 0.000 0.552 79 T N 0.661 115.286 114.554 0.117 0.000 2.964 79 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 79 T C 0.284 174.859 174.700 -0.209 0.000 1.000 79 T CA 0.009 62.132 62.100 0.038 0.000 0.992 79 T CB 0.116 69.066 68.868 0.136 0.000 1.087 79 T HN 0.562 nan 8.240 nan 0.000 0.489 80 H N -0.311 118.756 119.070 -0.005 0.000 2.930 80 H HA 0.737 5.293 4.556 -0.000 0.000 0.371 80 H C -1.273 174.033 175.328 -0.037 0.000 1.169 80 H CA -0.930 55.093 56.048 -0.041 0.000 1.157 80 H CB 1.808 31.512 29.762 -0.097 0.000 1.789 80 H HN 0.166 nan 8.280 nan 0.000 0.547 81 I N 3.134 123.748 120.570 0.073 0.000 2.478 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 81 I C -0.677 175.459 176.117 0.032 0.000 1.042 81 I CA -0.471 60.855 61.300 0.043 0.000 1.067 81 I CB 1.791 39.803 38.000 0.021 0.000 1.233 81 I HN 0.352 nan 8.210 nan 0.000 0.431 82 I N 6.606 127.198 120.570 0.035 0.000 2.321 82 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 82 I C -0.448 175.713 176.117 0.073 0.000 0.998 82 I CA -0.778 60.552 61.300 0.050 0.000 1.227 82 I CB 1.773 39.826 38.000 0.089 0.000 1.368 82 I HN 0.197 nan 8.210 nan 0.000 0.466 83 V N 6.860 126.816 119.914 0.071 0.000 2.275 83 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 83 V C 0.856 177.023 176.094 0.121 0.000 1.028 83 V CA -0.553 61.805 62.300 0.097 0.000 0.810 83 V CB 0.751 32.628 31.823 0.091 0.000 1.043 83 V HN 0.690 nan 8.190 nan 0.000 0.453 84 N N 2.271 121.059 118.700 0.148 0.000 2.331 84 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 84 N C 0.359 175.989 175.510 0.201 0.000 1.019 84 N CA 0.914 54.064 53.050 0.166 0.000 0.881 84 N CB 0.096 38.682 38.487 0.164 0.000 0.972 84 N HN 0.805 nan 8.380 nan 0.000 0.435 85 H N -1.538 117.569 119.070 0.061 0.000 3.087 85 H HA 0.166 4.722 4.556 -0.000 0.000 0.348 85 H C 0.163 175.580 175.328 0.148 0.000 1.092 85 H CA -0.616 55.469 56.048 0.062 0.000 1.285 85 H CB 0.753 30.484 29.762 -0.051 0.000 1.875 85 H HN -0.063 nan 8.280 nan 0.000 0.512 86 T N 0.511 115.074 114.554 0.014 0.000 3.107 86 T HA 0.123 4.473 4.350 -0.000 0.000 0.249 86 T C 0.633 175.425 174.700 0.154 0.000 1.096 86 T CA -0.168 62.047 62.100 0.191 0.000 1.012 86 T CB -0.070 69.030 68.868 0.387 0.000 0.977 86 T HN 0.581 nan 8.240 nan 0.000 0.527 87 E N 2.229 122.138 120.200 -0.486 0.000 2.413 87 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 87 E C -1.745 174.763 176.600 -0.154 0.000 1.015 87 E CA -1.905 54.210 56.400 -0.476 0.000 0.916 87 E CB 0.929 30.029 29.700 -1.001 0.000 0.947 87 E HN 0.081 nan 8.360 nan 0.000 0.440 88 P HA -0.147 nan 4.420 nan 0.000 0.228 88 P C 0.216 177.417 177.300 -0.166 0.000 1.151 88 P CA 0.875 63.903 63.100 -0.121 0.000 0.770 88 P CB 0.084 31.666 31.700 -0.196 0.000 0.786 89 D N -1.999 118.266 120.400 -0.225 0.000 2.310 89 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 89 D C 1.282 177.196 176.300 -0.644 0.000 0.965 89 D CA 1.400 55.134 54.000 -0.442 0.000 0.879 89 D CB -0.792 39.885 40.800 -0.206 0.000 0.921 89 D HN 0.330 nan 8.370 nan 0.000 0.510 90 H N -0.129 118.917 119.070 -0.040 0.000 2.695 90 H HA 0.157 4.713 4.556 -0.000 0.000 0.267 90 H C 1.743 177.044 175.328 -0.045 0.000 0.973 90 H CA 1.112 57.161 56.048 0.001 0.000 1.223 90 H CB 0.549 30.344 29.762 0.055 0.000 1.442 90 H HN 0.258 nan 8.280 nan 0.000 0.478 91 S N 0.233 115.968 115.700 0.057 0.000 2.540 91 S HA 0.112 4.582 4.470 -0.000 0.000 0.218 91 S C 2.078 176.630 174.600 -0.080 0.000 0.977 91 S CA 0.339 58.564 58.200 0.041 0.000 0.918 91 S CB 0.111 63.459 63.200 0.248 0.000 0.806 91 S HN 0.299 nan 8.310 nan 0.000 0.496 92 G N 2.513 111.271 108.800 -0.070 0.000 2.448 92 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 92 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 92 G C 1.542 176.334 174.900 -0.179 0.000 1.127 92 G CA 1.023 46.069 45.100 -0.090 0.000 0.766 92 G HN 0.777 nan 8.290 nan 0.000 0.552 93 S N -0.086 115.488 115.700 -0.210 0.000 2.603 93 S HA 0.125 4.595 4.470 -0.000 0.000 0.220 93 S C 2.020 176.479 174.600 -0.235 0.000 0.967 93 S CA 0.549 58.617 58.200 -0.218 0.000 0.920 93 S CB 0.053 63.001 63.200 -0.420 0.000 0.773 93 S HN 0.168 nan 8.310 nan 0.000 0.529 94 L N 2.849 123.884 121.223 -0.314 0.000 2.027 94 L HA 0.158 4.498 4.340 -0.000 0.000 0.206 94 L C -1.122 175.601 176.870 -0.246 0.000 1.074 94 L CA 1.599 56.275 54.840 -0.273 0.000 0.745 94 L CB -1.430 40.447 42.059 -0.302 0.000 0.898 94 L HN 0.109 nan 8.230 nan 0.000 0.433 95 P HA -0.180 nan 4.420 nan 0.000 0.216 95 P C 1.551 178.788 177.300 -0.105 0.000 1.153 95 P CA 2.172 65.153 63.100 -0.199 0.000 0.858 95 P CB -0.219 31.366 31.700 -0.192 0.000 0.789 96 A N -1.183 121.587 122.820 -0.085 0.000 1.930 96 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 96 A C 2.220 179.792 177.584 -0.019 0.000 1.175 96 A CA 2.256 54.274 52.037 -0.031 0.000 0.627 96 A CB -1.834 17.167 19.000 0.002 0.000 0.815 96 A HN 0.160 nan 8.150 nan 0.000 0.443 97 T N 0.610 115.157 114.554 -0.011 0.000 2.708 97 T HA -0.088 4.261 4.350 -0.000 0.000 0.266 97 T C 1.817 176.489 174.700 -0.047 0.000 1.037 97 T CA 1.470 63.577 62.100 0.012 0.000 1.146 97 T CB -0.410 68.501 68.868 0.071 0.000 0.865 97 T HN 0.377 nan 8.240 nan 0.000 0.435 98 L N 0.962 122.144 121.223 -0.068 0.000 2.042 98 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 98 L C 2.898 179.715 176.870 -0.088 0.000 1.076 98 L CA 1.312 56.101 54.840 -0.085 0.000 0.749 98 L CB -0.614 41.399 42.059 -0.076 0.000 0.893 98 L HN 0.164 nan 8.230 nan 0.000 0.432 99 K N -0.386 119.975 120.400 -0.065 0.000 2.097 99 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 99 K C 2.051 178.614 176.600 -0.061 0.000 1.049 99 K CA 1.900 58.155 56.287 -0.053 0.000 0.933 99 K CB -0.669 31.810 32.500 -0.036 0.000 0.717 99 K HN 0.471 nan 8.250 nan 0.000 0.442 100 T N 0.894 115.411 114.554 -0.062 0.000 2.904 100 T HA 0.132 4.482 4.350 -0.000 0.000 0.267 100 T C 1.809 176.450 174.700 -0.097 0.000 1.059 100 T CA 1.429 63.490 62.100 -0.065 0.000 1.137 100 T CB -0.236 68.599 68.868 -0.057 0.000 0.879 100 T HN 0.331 nan 8.240 nan 0.000 0.467 101 I N 0.912 121.395 120.570 -0.144 0.000 2.226 101 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 101 I C 2.338 178.274 176.117 -0.302 0.000 1.100 101 I CA 1.265 62.413 61.300 -0.254 0.000 1.374 101 I CB -0.635 37.160 38.000 -0.341 0.000 1.057 101 I HN 0.475 nan 8.210 nan 0.000 0.413 102 G N 0.662 109.333 108.800 -0.214 0.000 2.179 102 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 102 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 102 G C 0.214 175.085 174.900 -0.049 0.000 0.977 102 G CA 0.727 45.764 45.100 -0.106 0.000 0.641 102 G HN 0.728 nan 8.290 nan 0.000 0.533 103 H N -1.515 117.540 119.070 -0.026 0.000 2.977 103 H HA 0.736 5.292 4.556 -0.000 0.000 0.350 103 H C -0.756 174.550 175.328 -0.036 0.000 1.238 103 H CA -0.924 55.107 56.048 -0.029 0.000 1.124 103 H CB 0.451 30.195 29.762 -0.029 0.000 1.866 103 H HN -0.035 nan 8.280 nan 0.000 0.550 104 D N 0.562 121.062 120.400 0.168 0.000 2.443 104 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 104 D C 0.282 176.661 176.300 0.132 0.000 1.136 104 D CA 0.179 54.227 54.000 0.081 0.000 0.879 104 D CB 1.299 42.122 40.800 0.038 0.000 1.195 104 D HN 0.562 nan 8.370 nan 0.000 0.443 105 V N -1.246 118.673 119.914 0.008 0.000 3.102 105 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 105 V C -0.248 175.786 176.094 -0.100 0.000 1.135 105 V CA -1.144 61.130 62.300 -0.043 0.000 1.022 105 V CB 2.051 33.838 31.823 -0.059 0.000 1.056 105 V HN 0.444 nan 8.190 nan 0.000 0.436 106 E N 1.344 121.424 120.200 -0.200 0.000 2.194 106 E HA 0.517 4.867 4.350 -0.000 0.000 0.284 106 E C -1.063 175.488 176.600 -0.082 0.000 1.035 106 E CA -0.527 55.780 56.400 -0.155 0.000 0.836 106 E CB 0.965 30.537 29.700 -0.213 0.000 1.070 106 E HN 0.682 nan 8.360 nan 0.000 0.401 107 I N 6.142 126.681 120.570 -0.052 0.000 2.354 107 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 107 I C -0.206 175.883 176.117 -0.048 0.000 0.989 107 I CA -0.654 60.627 61.300 -0.032 0.000 1.188 107 I CB 1.249 39.236 38.000 -0.021 0.000 1.342 107 I HN 0.468 nan 8.210 nan 0.000 0.457 108 I N 5.970 126.504 120.570 -0.059 0.000 2.362 108 I HA 0.714 4.884 4.170 -0.000 0.000 0.289 108 I C 0.047 176.091 176.117 -0.121 0.000 0.994 108 I CA -0.100 61.116 61.300 -0.140 0.000 1.158 108 I CB 1.645 39.508 38.000 -0.229 0.000 1.315 108 I HN 0.702 nan 8.210 nan 0.000 0.451 109 A N 4.099 126.842 122.820 -0.129 0.000 2.583 109 A HA 0.781 5.101 4.320 -0.000 0.000 0.289 109 A C -0.353 177.183 177.584 -0.079 0.000 1.151 109 A CA -0.552 51.446 52.037 -0.065 0.000 0.695 109 A CB 1.437 20.434 19.000 -0.004 0.000 1.290 109 A HN 0.645 nan 8.150 nan 0.000 0.419 110 S N -0.025 115.666 115.700 -0.015 0.000 2.617 110 S HA 0.126 4.596 4.470 -0.000 0.000 0.259 110 S C 1.076 175.681 174.600 0.008 0.000 1.301 110 S CA 0.273 58.474 58.200 0.001 0.000 0.984 110 S CB 0.438 63.663 63.200 0.040 0.000 0.954 110 S HN 0.826 nan 8.310 nan 0.000 0.572 111 N N 0.215 118.927 118.700 0.019 0.000 2.043 111 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 111 N C 1.510 177.028 175.510 0.013 0.000 1.037 111 N CA 1.561 54.618 53.050 0.011 0.000 0.851 111 N CB -0.377 38.127 38.487 0.029 0.000 1.027 111 N HN 0.693 nan 8.380 nan 0.000 0.422 112 F N 1.398 121.297 119.950 -0.085 0.000 2.186 112 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 112 F C 2.419 178.162 175.800 -0.096 0.000 1.090 112 F CA 1.425 59.358 58.000 -0.112 0.000 1.307 112 F CB -0.637 38.271 39.000 -0.154 0.000 1.019 112 F HN 0.070 nan 8.300 nan 0.000 0.489 113 G N -0.162 108.716 108.800 0.129 0.000 2.476 113 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.218 113 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.218 113 G C 1.704 176.596 174.900 -0.014 0.000 1.164 113 G CA 1.128 46.280 45.100 0.087 0.000 0.768 113 G HN 0.362 nan 8.290 nan 0.000 0.560 114 K N 0.360 120.731 120.400 -0.048 0.000 2.032 114 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 114 K C 2.693 179.202 176.600 -0.152 0.000 1.048 114 K CA 1.288 57.527 56.287 -0.080 0.000 0.927 114 K CB -0.187 32.267 32.500 -0.077 0.000 0.712 114 K HN 0.242 nan 8.250 nan 0.000 0.441 115 R N 0.341 120.691 120.500 -0.251 0.000 2.096 115 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 115 R C 2.417 178.466 176.300 -0.418 0.000 1.127 115 R CA 1.554 57.436 56.100 -0.364 0.000 0.968 115 R CB -0.310 29.649 30.300 -0.568 0.000 0.861 115 R HN 0.240 nan 8.270 nan 0.000 0.440 116 L N 0.281 121.236 121.223 -0.446 0.000 2.109 116 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 116 L C 2.217 178.759 176.870 -0.546 0.000 1.086 116 L CA 0.893 55.350 54.840 -0.638 0.000 0.760 116 L CB -0.291 41.476 42.059 -0.486 0.000 0.910 116 L HN 0.183 nan 8.230 nan 0.000 0.437 117 L N -0.467 120.647 121.223 -0.182 0.000 2.141 117 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 117 L C 2.861 179.727 176.870 -0.007 0.000 1.094 117 L CA 1.261 56.122 54.840 0.036 0.000 0.763 117 L CB -0.515 41.618 42.059 0.123 0.000 0.908 117 L HN 0.224 nan 8.230 nan 0.000 0.437 118 E N 0.290 120.428 120.200 -0.103 0.000 2.072 118 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 118 E C 2.115 178.635 176.600 -0.133 0.000 0.985 118 E CA 1.092 57.438 56.400 -0.090 0.000 0.801 118 E CB -0.551 29.081 29.700 -0.114 0.000 0.750 118 E HN 0.624 nan 8.360 nan 0.000 0.452 119 G N -0.778 107.862 108.800 -0.267 0.000 2.421 119 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 119 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 119 G C 1.354 176.138 174.900 -0.192 0.000 1.171 119 G CA 0.952 45.880 45.100 -0.287 0.000 0.775 119 G HN 0.464 nan 8.290 nan 0.000 0.543 120 F N -0.547 119.213 119.950 -0.315 0.000 2.163 120 F HA 0.196 4.723 4.527 -0.000 0.000 0.297 120 F C 1.841 177.319 175.800 -0.536 0.000 1.094 120 F CA 0.235 57.878 58.000 -0.596 0.000 1.290 120 F CB -0.475 37.817 39.000 -1.181 0.000 1.017 120 F HN 0.176 nan 8.300 nan 0.000 0.483 121 Y N -1.734 118.673 120.300 0.179 0.000 2.563 121 Y HA 0.437 4.987 4.550 -0.000 0.000 0.250 121 Y C 1.783 177.709 175.900 0.043 0.000 1.126 121 Y CA -0.393 57.766 58.100 0.097 0.000 1.231 121 Y CB -0.095 38.420 38.460 0.093 0.000 1.288 121 Y HN 0.070 nan 8.280 nan 0.000 0.537 122 G N 1.480 110.356 108.800 0.126 0.000 2.179 122 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 122 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 122 G C 0.072 175.011 174.900 0.064 0.000 1.010 122 G CA 0.233 45.372 45.100 0.066 0.000 0.736 122 G HN 0.352 nan 8.290 nan 0.000 0.513 123 I N 0.219 120.847 120.570 0.097 0.000 2.452 123 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 123 I C 1.432 177.563 176.117 0.023 0.000 1.079 123 I CA 0.036 61.375 61.300 0.065 0.000 1.387 123 I CB 1.146 39.205 38.000 0.100 0.000 1.404 123 I HN 0.004 nan 8.210 nan 0.000 0.522 124 K N 2.375 122.778 120.400 0.004 0.000 2.367 124 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 124 K C 0.015 176.602 176.600 -0.020 0.000 1.132 124 K CA 0.255 56.534 56.287 -0.014 0.000 0.941 124 K CB 0.237 32.728 32.500 -0.015 0.000 1.052 124 K HN 0.587 nan 8.250 nan 0.000 0.507 125 D N 1.552 121.942 120.400 -0.017 0.000 2.479 125 D HA 0.286 4.925 4.640 -0.000 0.000 0.218 125 D C -1.116 175.168 176.300 -0.027 0.000 1.131 125 D CA 0.113 54.099 54.000 -0.023 0.000 0.916 125 D CB 1.272 42.060 40.800 -0.021 0.000 1.022 125 D HN -0.065 nan 8.370 nan 0.000 0.515 126 V N 1.875 121.770 119.914 -0.032 0.000 2.588 126 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 126 V C 0.409 176.474 176.094 -0.048 0.000 1.042 126 V CA -0.673 61.605 62.300 -0.037 0.000 0.877 126 V CB 2.379 34.182 31.823 -0.033 0.000 0.996 126 V HN 0.327 nan 8.190 nan 0.000 0.425 127 T N 4.268 118.787 114.554 -0.059 0.000 2.749 127 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 127 T C -0.072 174.570 174.700 -0.096 0.000 0.936 127 T CA -0.121 61.937 62.100 -0.070 0.000 1.060 127 T CB 1.050 69.874 68.868 -0.074 0.000 0.904 127 T HN 0.368 nan 8.240 nan 0.000 0.500 128 V N 5.217 125.082 119.914 -0.082 0.000 2.465 128 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 128 V C 0.404 176.431 176.094 -0.111 0.000 1.045 128 V CA -0.666 61.581 62.300 -0.089 0.000 0.938 128 V CB 1.225 33.015 31.823 -0.055 0.000 0.986 128 V HN 0.771 nan 8.190 nan 0.000 0.467 129 V N 2.732 122.549 119.914 -0.162 0.000 2.547 129 V HA 0.673 4.793 4.120 -0.000 0.000 0.299 129 V C -0.273 175.788 176.094 -0.055 0.000 1.040 129 V CA -1.032 61.171 62.300 -0.162 0.000 0.913 129 V CB 1.340 32.905 31.823 -0.431 0.000 0.992 129 V HN 0.811 nan 8.190 nan 0.000 0.449 130 K N 1.428 121.832 120.400 0.007 0.000 2.168 130 K HA 0.413 4.733 4.320 -0.000 0.000 0.239 130 K C -0.656 175.992 176.600 0.079 0.000 0.999 130 K CA -0.853 55.456 56.287 0.037 0.000 0.900 130 K CB 0.900 33.421 32.500 0.034 0.000 1.111 130 K HN 0.837 nan 8.250 nan 0.000 0.452 131 D N 0.256 120.698 120.400 0.069 0.000 2.434 131 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 131 D C 0.879 177.228 176.300 0.081 0.000 1.185 131 D CA 1.709 55.757 54.000 0.079 0.000 0.886 131 D CB 0.250 41.085 40.800 0.057 0.000 1.148 131 D HN 0.685 nan 8.370 nan 0.000 0.483 132 G N 3.305 112.164 108.800 0.098 0.000 2.179 132 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 132 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 132 G C 0.405 175.369 174.900 0.108 0.000 0.977 132 G CA 0.398 45.542 45.100 0.075 0.000 0.641 132 G HN 0.661 nan 8.290 nan 0.000 0.533 133 E N 0.858 121.158 120.200 0.166 0.000 2.414 133 E HA 0.401 4.751 4.350 -0.000 0.000 0.263 133 E C 0.191 176.949 176.600 0.262 0.000 1.000 133 E CA 0.085 56.600 56.400 0.192 0.000 0.914 133 E CB 0.258 30.070 29.700 0.187 0.000 0.948 133 E HN 0.526 nan 8.360 nan 0.000 0.444 134 E N 3.104 123.419 120.200 0.191 0.000 2.191 134 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 134 E C -0.753 175.976 176.600 0.215 0.000 0.948 134 E CA -0.904 55.605 56.400 0.181 0.000 0.802 134 E CB 1.420 31.185 29.700 0.109 0.000 1.137 134 E HN 0.272 nan 8.360 nan 0.000 0.397 135 R N 0.954 121.607 120.500 0.256 0.000 2.575 135 R HA 0.201 4.541 4.340 -0.000 0.000 0.293 135 R C -1.155 175.266 176.300 0.202 0.000 0.983 135 R CA -0.719 55.515 56.100 0.224 0.000 0.887 135 R CB 1.973 32.441 30.300 0.280 0.000 1.184 135 R HN 0.423 nan 8.270 nan 0.000 0.445 136 E N 4.143 124.427 120.200 0.140 0.000 2.152 136 E HA 0.405 4.755 4.350 -0.000 0.000 0.285 136 E C -0.406 176.255 176.600 0.102 0.000 1.043 136 E CA -0.159 56.318 56.400 0.129 0.000 0.839 136 E CB 0.362 30.114 29.700 0.087 0.000 1.069 136 E HN 0.457 nan 8.360 nan 0.000 0.399 137 I N 3.195 123.843 120.570 0.130 0.000 2.512 137 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 137 I C 1.105 177.273 176.117 0.085 0.000 1.069 137 I CA -0.484 60.806 61.300 -0.016 0.000 1.056 137 I CB 2.147 39.920 38.000 -0.379 0.000 1.229 137 I HN 0.866 nan 8.210 nan 0.000 0.429 138 G N 4.142 112.970 108.800 0.047 0.000 2.283 138 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.280 138 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.280 138 G C 0.980 175.924 174.900 0.074 0.000 1.029 138 G CA 0.656 45.798 45.100 0.071 0.000 0.840 138 G HN 1.620 nan 8.290 nan 0.000 0.505 139 G N -1.887 106.953 108.800 0.067 0.000 2.159 139 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 139 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 139 G C 0.258 175.180 174.900 0.037 0.000 0.977 139 G CA 1.153 46.281 45.100 0.047 0.000 0.652 139 G HN 1.026 nan 8.290 nan 0.000 0.531 140 K N -0.249 120.187 120.400 0.061 0.000 2.385 140 K HA 0.484 4.804 4.320 -0.000 0.000 0.248 140 K C -0.538 176.094 176.600 0.053 0.000 0.955 140 K CA -0.959 55.327 56.287 -0.002 0.000 0.816 140 K CB 2.286 34.725 32.500 -0.101 0.000 1.250 140 K HN 0.101 nan 8.250 nan 0.000 0.434 141 K N 2.539 122.920 120.400 -0.033 0.000 2.262 141 K HA 0.250 4.570 4.320 -0.000 0.000 0.282 141 K C -1.199 175.358 176.600 -0.071 0.000 1.066 141 K CA -0.340 55.964 56.287 0.028 0.000 0.901 141 K CB 0.332 32.840 32.500 0.013 0.000 1.089 141 K HN 0.282 nan 8.250 nan 0.000 0.476 142 F N 3.225 123.117 119.950 -0.097 0.000 2.399 142 F HA 0.367 4.894 4.527 -0.000 0.000 0.334 142 F C 0.452 176.056 175.800 -0.327 0.000 1.097 142 F CA -0.387 57.465 58.000 -0.246 0.000 1.076 142 F CB 1.451 40.267 39.000 -0.307 0.000 1.162 142 F HN 0.360 nan 8.300 nan 0.000 0.495 143 K N 3.024 123.287 120.400 -0.228 0.000 2.378 143 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 143 K C -1.941 174.429 176.600 -0.384 0.000 0.931 143 K CA -0.548 55.630 56.287 -0.183 0.000 0.794 143 K CB 1.118 33.629 32.500 0.018 0.000 1.181 143 K HN 0.434 nan 8.250 nan 0.000 0.425 144 F N 3.129 123.161 119.950 0.137 0.000 2.449 144 F HA 0.413 4.939 4.527 -0.000 0.000 0.342 144 F C -0.070 175.771 175.800 0.069 0.000 1.127 144 F CA -0.693 57.375 58.000 0.113 0.000 0.975 144 F CB 1.710 40.766 39.000 0.094 0.000 1.146 144 F HN 0.090 nan 8.300 nan 0.000 0.444 148 P HA 0.156 nan 4.420 nan 0.000 0.269 148 P C -0.019 177.118 177.300 -0.271 0.000 1.215 148 P CA 0.533 63.473 63.100 -0.267 0.000 0.780 148 P CB 0.173 31.713 31.700 -0.267 0.000 0.898 149 W N -0.311 120.719 121.300 -0.450 0.000 3.382 149 W HA -0.158 4.502 4.660 -0.000 0.000 0.323 149 W C -0.210 176.058 176.519 -0.419 0.000 1.237 149 W CA -0.176 56.737 57.345 -0.719 0.000 0.652 149 W CB -2.410 26.241 29.460 -1.348 0.000 2.310 149 W HN 0.237 nan 8.180 nan 0.000 1.304 150 L N 1.397 122.572 121.223 -0.080 0.000 2.892 150 L HA 0.284 4.624 4.340 -0.000 0.000 0.251 150 L C 1.070 177.940 176.870 -0.001 0.000 1.339 150 L CA -0.274 54.610 54.840 0.073 0.000 0.900 150 L CB -0.501 41.617 42.059 0.099 0.000 1.246 150 L HN 0.266 nan 8.230 nan 0.000 0.524 151 H N -4.071 114.919 119.070 -0.134 0.000 2.785 151 H HA 0.269 4.824 4.556 -0.000 0.000 0.268 151 H C -0.448 174.934 175.328 0.090 0.000 1.153 151 H CA -0.711 55.347 56.048 0.017 0.000 1.111 151 H CB 0.202 30.109 29.762 0.242 0.000 1.633 151 H HN 0.135 nan 8.280 nan 0.000 0.576 152 W N 1.436 122.357 121.300 -0.631 0.000 2.736 152 W HA 0.371 5.031 4.660 -0.000 0.000 0.355 152 W C -1.938 173.931 176.519 -1.083 0.000 1.102 152 W CA -3.135 53.800 57.345 -0.683 0.000 1.164 152 W CB 1.250 30.517 29.460 -0.321 0.000 1.422 152 W HN -0.151 nan 8.180 nan 0.000 0.572 153 P HA -0.114 nan 4.420 nan 0.000 0.234 153 P C 0.718 177.567 177.300 -0.751 0.000 1.167 153 P CA 1.431 63.570 63.100 -1.603 0.000 0.763 153 P CB 0.128 30.628 31.700 -2.000 0.000 0.835 154 D N -0.703 119.519 120.400 -0.298 0.000 2.349 154 D HA -0.044 4.596 4.640 -0.000 0.000 0.215 154 D C 0.722 177.043 176.300 0.035 0.000 1.016 154 D CA 0.358 54.382 54.000 0.040 0.000 0.870 154 D CB -1.086 39.898 40.800 0.307 0.000 0.917 154 D HN 0.135 nan 8.370 nan 0.000 0.524 158 T N 4.182 118.887 114.554 0.251 0.000 2.771 158 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 158 T C -1.194 173.639 174.700 0.223 0.000 0.982 158 T CA -0.147 62.079 62.100 0.209 0.000 0.978 158 T CB 1.122 70.167 68.868 0.294 0.000 0.930 158 T HN 0.977 nan 8.240 nan 0.000 0.447 159 Y N 3.967 124.218 120.300 -0.081 0.000 2.335 159 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 159 Y C -1.324 174.450 175.900 -0.211 0.000 0.977 159 Y CA -1.524 56.504 58.100 -0.119 0.000 1.114 159 Y CB 0.976 39.356 38.460 -0.133 0.000 1.182 159 Y HN 0.493 nan 8.280 nan 0.000 0.463 160 L N 6.847 127.650 121.223 -0.700 0.000 2.457 160 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 160 L C -0.838 175.549 176.870 -0.804 0.000 0.979 160 L CA -0.336 54.058 54.840 -0.744 0.000 0.857 160 L CB 1.014 42.694 42.059 -0.631 0.000 1.213 160 L HN 0.823 nan 8.230 nan 0.000 0.418 161 D N 4.352 124.320 120.400 -0.719 0.000 2.751 161 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 161 D C 1.182 177.150 176.300 -0.554 0.000 1.149 161 D CA 1.860 55.555 54.000 -0.508 0.000 0.682 161 D CB -1.107 39.461 40.800 -0.386 0.000 1.068 161 D HN 1.256 nan 8.370 nan 0.000 0.429 162 G N -1.282 107.011 108.800 -0.846 0.000 2.199 162 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 162 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 162 G C 0.373 174.975 174.900 -0.496 0.000 0.982 162 G CA 0.159 44.976 45.100 -0.473 0.000 0.632 162 G HN 0.531 nan 8.290 nan 0.000 0.529 163 I N 1.523 121.669 120.570 -0.707 0.000 2.315 163 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 163 I C 0.452 176.193 176.117 -0.628 0.000 1.006 163 I CA -0.656 60.236 61.300 -0.680 0.000 1.265 163 I CB 1.336 38.816 38.000 -0.868 0.000 1.387 163 I HN -0.057 nan 8.210 nan 0.000 0.475 164 L N 7.006 127.961 121.223 -0.447 0.000 2.265 164 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 164 L C -0.874 175.773 176.870 -0.371 0.000 1.033 164 L CA -0.443 54.252 54.840 -0.241 0.000 0.814 164 L CB 0.634 42.655 42.059 -0.064 0.000 1.203 164 L HN 0.441 nan 8.230 nan 0.000 0.423 165 F N 1.712 121.601 119.950 -0.103 0.000 2.375 165 F HA 0.143 4.670 4.527 -0.000 0.000 0.362 165 F C 1.240 177.037 175.800 -0.005 0.000 1.129 165 F CA -0.271 57.666 58.000 -0.104 0.000 1.154 165 F CB 1.181 40.137 39.000 -0.074 0.000 1.205 165 F HN 0.501 nan 8.300 nan 0.000 0.513 166 S N 0.565 116.342 115.700 0.128 0.000 2.603 166 S HA 0.131 4.601 4.470 -0.000 0.000 0.232 166 S C 1.015 175.664 174.600 0.081 0.000 1.016 166 S CA 0.007 58.258 58.200 0.084 0.000 0.976 166 S CB -0.458 62.748 63.200 0.010 0.000 0.921 166 S HN 0.898 nan 8.310 nan 0.000 0.516 167 C N 1.815 121.180 119.300 0.108 0.000 0.181 167 C HA -0.333 4.127 4.460 -0.000 0.000 0.017 167 C C 1.664 176.680 174.990 0.044 0.000 0.173 167 C CA 1.902 60.922 59.018 0.003 0.000 0.500 167 C CB -1.573 26.125 27.740 -0.069 0.000 3.212 167 C HN 0.669 nan 8.230 nan 0.000 1.118 168 D N 0.452 120.900 120.400 0.080 0.000 2.263 168 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 168 D C 0.670 177.167 176.300 0.328 0.000 0.971 168 D CA 1.088 55.303 54.000 0.360 0.000 0.867 168 D CB -0.214 40.842 40.800 0.426 0.000 0.929 168 D HN 0.509 nan 8.370 nan 0.000 0.492 169 V N 0.143 120.142 119.914 0.142 0.000 2.415 169 V HA 0.411 4.531 4.120 -0.000 0.000 0.267 169 V C 1.473 177.490 176.094 -0.129 0.000 1.042 169 V CA 0.671 62.988 62.300 0.029 0.000 1.000 169 V CB 0.580 32.386 31.823 -0.029 0.000 1.015 169 V HN 0.425 nan 8.190 nan 0.000 0.478 170 G N 3.879 112.458 108.800 -0.370 0.000 2.176 170 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.232 170 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.232 170 G C 0.550 175.512 174.900 0.104 0.000 0.986 170 G CA -0.190 44.711 45.100 -0.331 0.000 0.643 170 G HN 1.240 nan 8.290 nan 0.000 0.522 171 G N -0.374 108.518 108.800 0.153 0.000 2.634 171 G HA2 0.705 4.665 3.960 -0.000 0.000 0.255 171 G HA3 0.705 4.665 3.960 -0.000 0.000 0.255 171 G C 0.429 175.077 174.900 -0.420 0.000 1.205 171 G CA 0.259 45.286 45.100 -0.122 0.000 0.884 171 G HN 1.475 nan 8.290 nan 0.000 0.549 172 G N -1.653 106.837 108.800 -0.517 0.000 2.677 172 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 172 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 172 G C -1.372 173.329 174.900 -0.332 0.000 1.435 172 G CA -0.773 44.037 45.100 -0.483 0.000 0.826 172 G HN 0.395 nan 8.290 nan 0.000 0.491 173 Y N -0.571 119.689 120.300 -0.067 0.000 2.226 173 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 173 Y C 0.873 176.802 175.900 0.049 0.000 1.335 173 Y CA -0.304 57.781 58.100 -0.026 0.000 1.629 173 Y CB 0.518 39.009 38.460 0.051 0.000 1.484 173 Y HN 0.841 nan 8.280 nan 0.000 0.593 174 L N -0.640 120.660 121.223 0.129 0.000 0.585 174 L HA -0.161 4.179 4.340 -0.000 0.000 0.356 174 L C -1.864 174.998 176.870 -0.013 0.000 1.005 174 L CA -0.060 54.750 54.840 -0.050 0.000 1.223 174 L CB -0.088 41.888 42.059 -0.138 0.000 0.030 174 L HN 0.533 nan 8.230 nan 0.000 0.093 175 L N 5.347 126.536 121.223 -0.058 0.000 2.360 175 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 175 L C -1.982 174.854 176.870 -0.057 0.000 1.066 175 L CA -1.705 53.103 54.840 -0.054 0.000 0.929 175 L CB 0.599 42.647 42.059 -0.018 0.000 1.306 175 L HN 0.464 nan 8.230 nan 0.000 0.434 176 P HA 0.015 nan 4.420 nan 0.000 0.269 176 P C 0.616 177.874 177.300 -0.069 0.000 1.215 176 P CA -0.386 62.611 63.100 -0.173 0.000 0.780 176 P CB 0.618 32.083 31.700 -0.391 0.000 0.898 177 E N 1.912 122.100 120.200 -0.021 0.000 2.427 177 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 177 E C 0.664 177.368 176.600 0.173 0.000 1.028 177 E CA 0.537 56.995 56.400 0.097 0.000 0.864 177 E CB -0.359 29.366 29.700 0.043 0.000 0.813 177 E HN 0.520 nan 8.360 nan 0.000 0.514 178 I N -3.865 116.683 120.570 -0.037 0.000 3.264 178 I HA 0.259 4.429 4.170 -0.000 0.000 0.315 178 I C 0.762 176.592 176.117 -0.477 0.000 1.154 178 I CA -1.158 60.078 61.300 -0.107 0.000 0.962 178 I CB 1.455 39.396 38.000 -0.098 0.000 1.265 178 I HN -0.237 nan 8.210 nan 0.000 0.463 179 L N 0.393 121.317 121.223 -0.498 0.000 2.179 179 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 179 L C 0.413 177.015 176.870 -0.446 0.000 1.096 179 L CA 1.057 55.553 54.840 -0.574 0.000 0.779 179 L CB -0.448 41.373 42.059 -0.396 0.000 0.922 179 L HN 0.825 nan 8.230 nan 0.000 0.443 180 D N -2.210 117.959 120.400 -0.386 0.000 2.614 180 D HA 0.045 4.685 4.640 -0.000 0.000 0.264 180 D C -0.487 175.528 176.300 -0.475 0.000 1.092 180 D CA -0.576 53.182 54.000 -0.404 0.000 1.071 180 D CB 0.568 41.196 40.800 -0.287 0.000 1.443 180 D HN -0.052 nan 8.370 nan 0.000 0.528 181 D N -0.937 119.139 120.400 -0.541 0.000 2.676 181 D HA -0.009 4.631 4.640 -0.000 0.000 0.239 181 D C 0.767 176.894 176.300 -0.289 0.000 1.213 181 D CA -0.206 53.447 54.000 -0.580 0.000 0.835 181 D CB -0.403 39.910 40.800 -0.812 0.000 1.009 181 D HN 0.254 nan 8.370 nan 0.000 0.479 182 S N -0.856 114.707 115.700 -0.229 0.000 2.470 182 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 182 S C 0.893 175.429 174.600 -0.107 0.000 1.006 182 S CA -0.339 57.778 58.200 -0.139 0.000 0.934 182 S CB -0.142 62.983 63.200 -0.126 0.000 0.778 182 S HN 0.326 nan 8.310 nan 0.000 0.517 183 N N 1.026 119.652 118.700 -0.124 0.000 2.417 183 N HA 0.179 4.919 4.740 -0.000 0.000 0.274 183 N C 0.340 175.807 175.510 -0.071 0.000 0.987 183 N CA -0.006 52.994 53.050 -0.083 0.000 0.912 183 N CB 2.072 40.512 38.487 -0.078 0.000 1.177 183 N HN 0.111 nan 8.380 nan 0.000 0.490 184 E N 2.370 122.548 120.200 -0.036 0.000 2.110 184 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 184 E C 1.451 178.050 176.600 -0.002 0.000 0.988 184 E CA 1.354 57.748 56.400 -0.012 0.000 0.804 184 E CB -0.064 29.639 29.700 0.005 0.000 0.745 184 E HN 0.569 nan 8.360 nan 0.000 0.458 185 S N -1.141 114.554 115.700 -0.007 0.000 2.368 185 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 185 S C 1.952 176.558 174.600 0.009 0.000 1.029 185 S CA 1.200 59.403 58.200 0.005 0.000 0.988 185 S CB -0.354 62.846 63.200 0.002 0.000 0.838 185 S HN 0.206 nan 8.310 nan 0.000 0.462 186 V N 1.520 121.422 119.914 -0.020 0.000 2.332 186 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 186 V C 2.466 178.560 176.094 0.000 0.000 1.055 186 V CA 1.834 64.114 62.300 -0.033 0.000 1.038 186 V CB -0.731 31.030 31.823 -0.104 0.000 0.651 186 V HN 0.415 nan 8.190 nan 0.000 0.450 187 V N -0.189 119.711 119.914 -0.023 0.000 2.295 187 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 187 V C 2.422 178.600 176.094 0.141 0.000 1.049 187 V CA 2.100 64.427 62.300 0.044 0.000 1.024 187 V CB -0.631 31.191 31.823 -0.002 0.000 0.648 187 V HN 0.621 nan 8.190 nan 0.000 0.447 188 E N -0.168 120.087 120.200 0.091 0.000 2.110 188 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 188 E C 2.427 179.085 176.600 0.097 0.000 0.988 188 E CA 1.074 57.524 56.400 0.083 0.000 0.804 188 E CB -0.174 29.561 29.700 0.059 0.000 0.745 188 E HN 0.534 nan 8.360 nan 0.000 0.458 189 R N -0.408 120.161 120.500 0.116 0.000 2.189 189 R HA -0.110 4.230 4.340 -0.000 0.000 0.218 189 R C 2.077 178.536 176.300 0.266 0.000 1.074 189 R CA 0.852 57.045 56.100 0.155 0.000 0.991 189 R CB -0.125 30.251 30.300 0.127 0.000 0.883 189 R HN 0.256 nan 8.270 nan 0.000 0.457 190 Y N 1.072 121.435 120.300 0.106 0.000 2.314 190 Y HA 0.018 4.568 4.550 -0.000 0.000 0.294 190 Y C 1.761 177.755 175.900 0.157 0.000 1.119 190 Y CA 0.823 59.009 58.100 0.142 0.000 1.179 190 Y CB -0.114 38.372 38.460 0.043 0.000 1.025 190 Y HN -0.116 nan 8.280 nan 0.000 0.541 191 L N 0.580 121.782 121.223 -0.035 0.000 2.079 191 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 191 L C -0.577 176.157 176.870 -0.227 0.000 1.081 191 L CA 1.264 55.929 54.840 -0.292 0.000 0.752 191 L CB -1.684 40.171 42.059 -0.340 0.000 0.896 191 L HN 0.198 nan 8.230 nan 0.000 0.433 192 P HA -0.154 nan 4.420 nan 0.000 0.220 192 P C 1.276 178.445 177.300 -0.218 0.000 1.148 192 P CA 1.345 64.365 63.100 -0.133 0.000 0.803 192 P CB -0.127 31.465 31.700 -0.181 0.000 0.782 193 H N -1.477 117.550 119.070 -0.072 0.000 2.502 193 H HA 0.041 4.597 4.556 -0.000 0.000 0.283 193 H C 1.844 177.090 175.328 -0.138 0.000 1.015 193 H CA 0.765 56.796 56.048 -0.029 0.000 1.298 193 H CB -0.493 29.285 29.762 0.027 0.000 1.411 193 H HN 0.012 nan 8.280 nan 0.000 0.556 194 V N 0.802 120.567 119.914 -0.249 0.000 2.358 194 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 194 V C 2.413 178.482 176.094 -0.042 0.000 1.047 194 V CA 1.976 64.158 62.300 -0.196 0.000 1.035 194 V CB -0.691 30.980 31.823 -0.254 0.000 0.658 194 V HN 0.424 nan 8.190 nan 0.000 0.452 195 T N -0.323 114.253 114.554 0.036 0.000 2.720 195 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 195 T C 1.956 176.631 174.700 -0.040 0.000 1.037 195 T CA 1.948 64.054 62.100 0.010 0.000 1.144 195 T CB -0.216 68.680 68.868 0.045 0.000 0.864 195 T HN 0.453 nan 8.240 nan 0.000 0.444 196 K N -0.214 120.191 120.400 0.008 0.000 2.057 196 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 196 K C 2.207 178.832 176.600 0.042 0.000 1.049 196 K CA 1.231 57.561 56.287 0.072 0.000 0.931 196 K CB -0.304 32.318 32.500 0.203 0.000 0.714 196 K HN 0.423 nan 8.250 nan 0.000 0.440 197 Y N 1.381 121.513 120.300 -0.280 0.000 2.145 197 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 197 Y C 1.818 177.505 175.900 -0.356 0.000 1.145 197 Y CA 1.790 59.484 58.100 -0.677 0.000 1.148 197 Y CB -0.150 37.805 38.460 -0.842 0.000 0.981 197 Y HN 0.012 nan 8.280 nan 0.000 0.507 198 I N -0.979 119.469 120.570 -0.202 0.000 2.163 198 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 198 I C 2.217 178.186 176.117 -0.246 0.000 1.085 198 I CA 1.518 62.659 61.300 -0.266 0.000 1.347 198 I CB -0.578 37.208 38.000 -0.357 0.000 1.044 198 I HN 0.109 nan 8.210 nan 0.000 0.408 199 V N 0.676 120.467 119.914 -0.205 0.000 2.307 199 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 199 V C 2.666 178.570 176.094 -0.318 0.000 1.045 199 V CA 2.463 64.658 62.300 -0.176 0.000 1.024 199 V CB -1.241 30.517 31.823 -0.108 0.000 0.651 199 V HN 0.637 nan 8.190 nan 0.000 0.449 200 T N -1.966 112.299 114.554 -0.481 0.000 2.812 200 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 200 T C 1.748 176.061 174.700 -0.644 0.000 1.042 200 T CA 1.607 63.145 62.100 -0.937 0.000 1.140 200 T CB -0.271 67.851 68.868 -1.243 0.000 0.870 200 T HN 0.246 nan 8.240 nan 0.000 0.445 201 V N 0.777 120.395 119.914 -0.494 0.000 2.575 201 V HA 0.302 4.422 4.120 -0.000 0.000 0.242 201 V C 2.250 178.215 176.094 -0.215 0.000 1.045 201 V CA 0.877 62.946 62.300 -0.385 0.000 1.065 201 V CB -0.271 31.116 31.823 -0.726 0.000 0.717 201 V HN 0.480 nan 8.190 nan 0.000 0.467 202 I N 0.225 120.703 120.570 -0.154 0.000 4.082 202 I HA 0.240 4.410 4.170 -0.000 0.000 0.337 202 I C 2.296 178.494 176.117 0.136 0.000 1.352 202 I CA 0.728 62.100 61.300 0.122 0.000 1.097 202 I CB -0.187 37.891 38.000 0.131 0.000 1.048 202 I HN 0.281 nan 8.210 nan 0.000 0.393 203 G N 0.988 109.784 108.800 -0.007 0.000 2.469 203 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 203 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 203 G C 1.478 176.352 174.900 -0.044 0.000 1.136 203 G CA 1.157 46.237 45.100 -0.034 0.000 0.759 203 G HN 0.403 nan 8.290 nan 0.000 0.562 204 H N -0.471 118.480 119.070 -0.198 0.000 2.456 204 H HA -0.006 4.550 4.556 -0.000 0.000 0.296 204 H C 0.815 175.888 175.328 -0.424 0.000 1.079 204 H CA 0.823 56.632 56.048 -0.399 0.000 1.322 204 H CB -0.063 29.315 29.762 -0.639 0.000 1.388 204 H HN 0.453 nan 8.280 nan 0.000 0.538 205 Y N 0.545 120.901 120.300 0.094 0.000 2.708 205 Y HA 0.154 4.704 4.550 0.000 0.000 0.287 205 Y C 1.707 177.708 175.900 0.168 0.000 1.145 205 Y CA -0.363 57.841 58.100 0.173 0.000 1.249 205 Y CB 0.021 38.662 38.460 0.302 0.000 1.152 205 Y HN 0.276 nan 8.280 nan 0.000 0.532 206 K N -0.705 119.755 120.400 0.101 0.000 2.209 206 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 206 K C 0.765 177.391 176.600 0.043 0.000 1.048 206 K CA 1.637 57.961 56.287 0.062 0.000 0.940 206 K CB -0.036 32.434 32.500 -0.049 0.000 0.729 206 K HN 0.153 nan 8.250 nan 0.000 0.451 207 N N 0.352 119.036 118.700 -0.027 0.000 2.459 207 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 207 N C 1.040 176.467 175.510 -0.138 0.000 1.046 207 N CA 0.866 53.846 53.050 -0.117 0.000 0.904 207 N CB -0.200 38.155 38.487 -0.219 0.000 0.964 207 N HN 0.346 nan 8.380 nan 0.000 0.444 208 Y N 0.974 121.328 120.300 0.090 0.000 2.516 208 Y HA 0.139 4.689 4.550 -0.000 0.000 0.291 208 Y C 2.115 178.088 175.900 0.122 0.000 1.131 208 Y CA 0.194 58.368 58.100 0.125 0.000 1.281 208 Y CB -0.209 38.371 38.460 0.200 0.000 1.013 208 Y HN -0.001 nan 8.280 nan 0.000 0.554 209 I N -0.465 120.258 120.570 0.254 0.000 2.179 209 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 209 I C 2.022 178.218 176.117 0.131 0.000 1.088 209 I CA 1.433 62.858 61.300 0.209 0.000 1.357 209 I CB -0.518 37.613 38.000 0.219 0.000 1.051 209 I HN 0.199 nan 8.210 nan 0.000 0.409 210 L N 0.260 121.530 121.223 0.078 0.000 2.046 210 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 210 L C 2.797 179.684 176.870 0.028 0.000 1.077 210 L CA 1.411 56.272 54.840 0.036 0.000 0.747 210 L CB -0.890 41.166 42.059 -0.004 0.000 0.896 210 L HN 0.164 nan 8.230 nan 0.000 0.432 211 E N 0.202 120.418 120.200 0.027 0.000 2.072 211 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 211 E C 2.199 178.838 176.600 0.065 0.000 0.985 211 E CA 0.919 57.339 56.400 0.033 0.000 0.801 211 E CB -1.017 28.704 29.700 0.034 0.000 0.750 211 E HN 0.727 nan 8.360 nan 0.000 0.452 212 G N 0.686 109.548 108.800 0.103 0.000 2.418 212 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 212 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 212 G C 1.776 176.700 174.900 0.040 0.000 1.158 212 G CA 0.990 46.141 45.100 0.084 0.000 0.771 212 G HN 0.580 nan 8.290 nan 0.000 0.545 213 A N 0.922 123.765 122.820 0.038 0.000 1.908 213 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 213 A C 2.159 179.743 177.584 -0.000 0.000 1.181 213 A CA 2.141 54.184 52.037 0.010 0.000 0.627 213 A CB -0.502 18.511 19.000 0.022 0.000 0.818 213 A HN 0.515 nan 8.150 nan 0.000 0.445 214 E N -0.260 119.944 120.200 0.007 0.000 2.077 214 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 214 E C 2.055 178.650 176.600 -0.008 0.000 0.989 214 E CA 1.543 57.941 56.400 -0.002 0.000 0.800 214 E CB -0.141 29.558 29.700 -0.000 0.000 0.746 214 E HN 0.617 nan 8.360 nan 0.000 0.452 215 K N 0.130 120.530 120.400 0.000 0.000 2.097 215 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 215 K C 2.110 178.692 176.600 -0.030 0.000 1.050 215 K CA 1.055 57.338 56.287 -0.007 0.000 0.938 215 K CB 0.004 32.512 32.500 0.013 0.000 0.718 215 K HN 0.207 nan 8.250 nan 0.000 0.442 216 L N 0.852 122.057 121.223 -0.029 0.000 2.291 216 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 216 L C 2.432 179.266 176.870 -0.061 0.000 1.120 216 L CA 0.939 55.749 54.840 -0.051 0.000 0.799 216 L CB -0.428 41.606 42.059 -0.042 0.000 0.925 216 L HN 0.302 nan 8.230 nan 0.000 0.446 217 S N -0.223 115.451 115.700 -0.045 0.000 2.400 217 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 217 S C 2.156 176.727 174.600 -0.050 0.000 1.025 217 S CA 1.340 59.515 58.200 -0.040 0.000 0.993 217 S CB -0.521 62.663 63.200 -0.028 0.000 0.808 217 S HN 0.550 nan 8.310 nan 0.000 0.478 218 S N 1.424 117.087 115.700 -0.061 0.000 2.447 218 S HA 0.172 4.641 4.470 -0.000 0.000 0.233 218 S C 0.736 175.269 174.600 -0.110 0.000 1.006 218 S CA 0.065 58.221 58.200 -0.073 0.000 0.957 218 S CB -0.834 62.323 63.200 -0.072 0.000 0.773 218 S HN 0.547 nan 8.310 nan 0.000 0.507 219 L N 1.525 122.657 121.223 -0.152 0.000 2.375 219 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 219 L C 0.200 177.009 176.870 -0.101 0.000 1.107 219 L CA -0.920 53.769 54.840 -0.252 0.000 0.806 219 L CB 0.614 42.416 42.059 -0.429 0.000 1.146 219 L HN 0.002 nan 8.230 nan 0.000 0.447 220 K N 3.431 123.811 120.400 -0.034 0.000 2.363 220 K HA 0.307 4.626 4.320 -0.000 0.000 0.289 220 K C -0.881 175.803 176.600 0.140 0.000 1.063 220 K CA 0.477 56.799 56.287 0.059 0.000 0.967 220 K CB -0.094 32.456 32.500 0.084 0.000 0.987 220 K HN 0.421 nan 8.250 nan 0.000 0.473 221 I N 6.252 126.862 120.570 0.067 0.000 2.354 221 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 221 I C 0.704 176.826 176.117 0.008 0.000 1.007 221 I CA -0.434 60.899 61.300 0.055 0.000 1.167 221 I CB 1.556 39.568 38.000 0.020 0.000 1.320 221 I HN 0.683 nan 8.210 nan 0.000 0.458 222 K N 4.482 124.863 120.400 -0.032 0.000 2.284 222 K HA 0.433 4.753 4.320 -0.000 0.000 0.198 222 K C 0.416 177.009 176.600 -0.011 0.000 1.048 222 K CA 0.251 56.518 56.287 -0.034 0.000 0.987 222 K CB 0.639 33.092 32.500 -0.078 0.000 0.800 222 K HN 0.659 nan 8.250 nan 0.000 0.486 223 A N 1.015 123.800 122.820 -0.059 0.000 2.589 223 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 223 A C -2.064 175.470 177.584 -0.083 0.000 1.062 223 A CA -0.707 51.325 52.037 -0.008 0.000 0.686 223 A CB 1.262 20.302 19.000 0.066 0.000 1.282 223 A HN 0.128 nan 8.150 nan 0.000 0.404 224 L N 1.784 123.007 121.223 -0.000 0.000 2.349 224 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 224 L C -1.797 175.077 176.870 0.007 0.000 0.996 224 L CA -0.771 54.044 54.840 -0.043 0.000 0.825 224 L CB 1.390 43.427 42.059 -0.036 0.000 1.243 224 L HN 0.591 nan 8.230 nan 0.000 0.412 225 L N 7.959 129.090 121.223 -0.154 0.000 2.387 225 L HA 0.539 4.879 4.340 -0.000 0.000 0.259 225 L C -2.164 174.723 176.870 0.028 0.000 1.050 225 L CA -1.581 53.165 54.840 -0.156 0.000 0.922 225 L CB 0.823 42.453 42.059 -0.715 0.000 1.280 225 L HN 0.388 nan 8.230 nan 0.000 0.449 226 P HA 0.245 nan 4.420 nan 0.000 0.279 226 P C 0.711 178.205 177.300 0.324 0.000 1.276 226 P CA -0.477 62.756 63.100 0.221 0.000 0.801 226 P CB 1.216 33.031 31.700 0.191 0.000 1.127 227 G N -1.159 107.763 108.800 0.203 0.000 2.712 227 G HA2 0.012 3.972 3.960 -0.000 0.000 0.212 227 G HA3 0.012 3.972 3.960 -0.000 0.000 0.212 227 G C 0.318 175.202 174.900 -0.027 0.000 1.142 227 G CA 0.430 45.613 45.100 0.137 0.000 0.789 227 G HN 0.560 nan 8.290 nan 0.000 0.535 228 H N -1.109 118.112 119.070 0.252 0.000 2.894 228 H HA 0.487 5.043 4.556 -0.000 0.000 0.367 228 H C 0.718 176.064 175.328 0.030 0.000 1.144 228 H CA -0.248 55.859 56.048 0.097 0.000 1.180 228 H CB 1.530 31.277 29.762 -0.024 0.000 1.758 228 H HN 0.388 nan 8.280 nan 0.000 0.541 229 G N 1.111 109.970 108.800 0.098 0.000 2.542 229 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 229 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 229 G C -0.767 174.054 174.900 -0.131 0.000 1.286 229 G CA -0.356 44.760 45.100 0.027 0.000 0.904 229 G HN 0.510 nan 8.290 nan 0.000 0.577 230 L N 0.629 121.650 121.223 -0.336 0.000 2.461 230 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 230 L C 0.912 177.668 176.870 -0.191 0.000 1.197 230 L CA 0.107 54.643 54.840 -0.506 0.000 0.836 230 L CB 0.587 42.041 42.059 -1.008 0.000 1.105 230 L HN 0.471 nan 8.230 nan 0.000 0.477 231 I N 2.993 123.411 120.570 -0.252 0.000 2.440 231 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 231 I C -1.038 174.948 176.117 -0.219 0.000 0.995 231 I CA -0.155 61.108 61.300 -0.062 0.000 1.306 231 I CB 0.875 38.860 38.000 -0.025 0.000 1.407 231 I HN 0.555 nan 8.210 nan 0.000 0.501 232 W N 6.387 127.665 121.300 -0.037 0.000 2.363 232 W HA 0.435 5.095 4.660 -0.000 0.000 0.314 232 W C 0.811 177.319 176.519 -0.018 0.000 0.994 232 W CA -0.607 56.722 57.345 -0.027 0.000 1.449 232 W CB 0.751 30.206 29.460 -0.007 0.000 1.248 232 W HN 0.395 nan 8.180 nan 0.000 0.409 233 K N 1.424 121.881 120.400 0.094 0.000 2.308 233 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 233 K C 1.833 178.486 176.600 0.087 0.000 1.049 233 K CA 0.393 56.735 56.287 0.092 0.000 0.991 233 K CB 0.651 33.135 32.500 -0.026 0.000 0.836 233 K HN 0.284 nan 8.250 nan 0.000 0.500 234 K N 0.821 121.265 120.400 0.074 0.000 2.078 234 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 234 K C 0.119 176.788 176.600 0.115 0.000 1.043 234 K CA 1.219 57.546 56.287 0.066 0.000 0.960 234 K CB 0.432 32.948 32.500 0.026 0.000 0.761 234 K HN -0.153 nan 8.250 nan 0.000 0.448 235 D N 0.292 120.815 120.400 0.206 0.000 2.656 235 D HA 0.186 4.826 4.640 -0.000 0.000 0.303 235 D C -2.137 174.313 176.300 0.250 0.000 1.199 235 D CA -1.925 52.201 54.000 0.210 0.000 0.797 235 D CB 1.353 42.285 40.800 0.219 0.000 1.170 235 D HN 0.024 nan 8.370 nan 0.000 0.509 236 P HA -0.156 nan 4.420 nan 0.000 0.222 236 P C 1.366 178.601 177.300 -0.109 0.000 1.147 236 P CA 0.738 63.854 63.100 0.026 0.000 0.790 236 P CB 0.618 32.333 31.700 0.024 0.000 0.780 237 Q N 0.381 120.159 119.800 -0.036 0.000 2.167 237 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 237 Q C 2.458 178.418 176.000 -0.066 0.000 0.970 237 Q CA 1.307 57.080 55.803 -0.050 0.000 0.855 237 Q CB -0.696 28.036 28.738 -0.010 0.000 0.911 237 Q HN 0.064 nan 8.270 nan 0.000 0.438 238 R N -0.607 119.867 120.500 -0.044 0.000 2.091 238 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 238 R C 2.002 178.189 176.300 -0.188 0.000 1.136 238 R CA 1.487 57.565 56.100 -0.036 0.000 0.959 238 R CB -0.360 30.001 30.300 0.102 0.000 0.856 238 R HN 0.385 nan 8.270 nan 0.000 0.437 239 L N 0.844 121.737 121.223 -0.551 0.000 2.027 239 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 239 L C 1.974 178.708 176.870 -0.226 0.000 1.074 239 L CA 1.581 55.994 54.840 -0.712 0.000 0.745 239 L CB -0.340 40.831 42.059 -1.480 0.000 0.898 239 L HN 0.218 nan 8.230 nan 0.000 0.433 240 L N -0.233 120.853 121.223 -0.227 0.000 2.017 240 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 240 L C 2.338 179.217 176.870 0.015 0.000 1.073 240 L CA 1.304 56.083 54.840 -0.102 0.000 0.745 240 L CB -0.950 41.043 42.059 -0.111 0.000 0.894 240 L HN 0.354 nan 8.230 nan 0.000 0.432 241 N N -0.734 117.969 118.700 0.004 0.000 2.149 241 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 241 N C 1.810 177.357 175.510 0.061 0.000 1.019 241 N CA 1.331 54.399 53.050 0.031 0.000 0.857 241 N CB -0.436 38.066 38.487 0.026 0.000 0.997 241 N HN 0.423 nan 8.380 nan 0.000 0.426 242 H N -0.487 118.586 119.070 0.006 0.000 2.321 242 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 242 H C 1.593 176.942 175.328 0.036 0.000 1.087 242 H CA 1.649 57.705 56.048 0.013 0.000 1.319 242 H CB -0.297 29.465 29.762 -0.000 0.000 1.379 242 H HN 0.169 nan 8.280 nan 0.000 0.501 243 Y N -0.359 119.919 120.300 -0.036 0.000 2.114 243 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 243 Y C 2.783 178.642 175.900 -0.068 0.000 1.165 243 Y CA 1.696 59.768 58.100 -0.046 0.000 1.148 243 Y CB -0.660 37.799 38.460 -0.002 0.000 0.972 243 Y HN 0.104 nan 8.280 nan 0.000 0.504 244 V N -0.411 119.556 119.914 0.088 0.000 2.358 244 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 244 V C 2.407 178.486 176.094 -0.026 0.000 1.047 244 V CA 1.988 64.308 62.300 0.034 0.000 1.035 244 V CB -1.081 30.760 31.823 0.030 0.000 0.658 244 V HN 0.586 nan 8.190 nan 0.000 0.452 245 S N -0.167 115.487 115.700 -0.078 0.000 2.368 245 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 245 S C 1.958 176.463 174.600 -0.158 0.000 1.030 245 S CA 1.663 59.795 58.200 -0.113 0.000 0.999 245 S CB -0.590 62.531 63.200 -0.132 0.000 0.844 245 S HN 0.306 nan 8.310 nan 0.000 0.459 246 V N 2.732 122.495 119.914 -0.252 0.000 2.295 246 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 246 V C 3.200 179.281 176.094 -0.020 0.000 1.049 246 V CA 1.716 63.886 62.300 -0.218 0.000 1.024 246 V CB -1.552 30.075 31.823 -0.327 0.000 0.648 246 V HN 0.680 nan 8.190 nan 0.000 0.447 247 A N -0.436 122.384 122.820 -0.001 0.000 1.933 247 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 247 A C 2.248 179.922 177.584 0.149 0.000 1.175 247 A CA 1.866 53.951 52.037 0.080 0.000 0.628 247 A CB -0.388 18.641 19.000 0.048 0.000 0.814 247 A HN 0.562 nan 8.150 nan 0.000 0.444 248 K N -1.706 118.745 120.400 0.085 0.000 2.365 248 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 248 K C 0.997 177.657 176.600 0.100 0.000 1.042 248 K CA 0.475 56.811 56.287 0.082 0.000 0.987 248 K CB -0.074 32.434 32.500 0.014 0.000 0.779 248 K HN 0.666 nan 8.250 nan 0.000 0.484 249 G N 3.002 111.799 108.800 -0.005 0.000 2.198 249 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 249 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 249 G C -0.826 173.948 174.900 -0.210 0.000 1.042 249 G CA -0.038 44.854 45.100 -0.346 0.000 0.791 249 G HN 0.245 nan 8.290 nan 0.000 0.502 250 D N 1.399 121.722 120.400 -0.129 0.000 2.472 250 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 250 D C -1.344 174.898 176.300 -0.097 0.000 1.174 250 D CA -0.131 53.816 54.000 -0.089 0.000 0.883 250 D CB 1.096 41.856 40.800 -0.067 0.000 1.149 250 D HN 0.325 nan 8.370 nan 0.000 0.488 251 P HA 0.186 nan 4.420 nan 0.000 0.284 251 P C -0.523 176.759 177.300 -0.029 0.000 1.258 251 P CA -0.729 62.338 63.100 -0.055 0.000 0.824 251 P CB 1.223 32.905 31.700 -0.029 0.000 1.038 252 K N 1.405 121.793 120.400 -0.020 0.000 2.248 252 K HA 0.412 4.732 4.320 -0.000 0.000 0.281 252 K C 0.292 176.897 176.600 0.009 0.000 1.054 252 K CA -0.489 55.795 56.287 -0.005 0.000 0.903 252 K CB 0.018 32.517 32.500 -0.002 0.000 1.077 252 K HN 0.410 nan 8.250 nan 0.000 0.474 253 K N 2.339 122.740 120.400 0.000 0.000 2.511 253 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 253 K C 1.076 177.672 176.600 -0.007 0.000 1.008 253 K CA 0.561 56.844 56.287 -0.007 0.000 1.050 253 K CB -0.592 31.888 32.500 -0.033 0.000 0.889 253 K HN 0.986 nan 8.250 nan 0.000 0.484 254 G N 0.552 109.361 108.800 0.015 0.000 2.225 254 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 254 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 254 G C 0.406 175.441 174.900 0.225 0.000 0.988 254 G CA 0.604 45.724 45.100 0.033 0.000 0.625 254 G HN 0.980 nan 8.290 nan 0.000 0.527 255 K N 0.830 121.315 120.400 0.142 0.000 2.312 255 K HA 0.545 4.865 4.320 -0.000 0.000 0.287 255 K C -0.450 176.209 176.600 0.099 0.000 1.062 255 K CA -0.345 56.003 56.287 0.102 0.000 0.934 255 K CB 0.825 33.353 32.500 0.046 0.000 1.027 255 K HN 0.066 nan 8.250 nan 0.000 0.478 256 V N 3.965 123.919 119.914 0.066 0.000 2.531 256 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 256 V C -0.435 175.642 176.094 -0.028 0.000 1.034 256 V CA -0.852 61.438 62.300 -0.017 0.000 0.865 256 V CB 1.970 33.727 31.823 -0.110 0.000 0.995 256 V HN 0.806 nan 8.190 nan 0.000 0.424 257 T N 4.607 119.136 114.554 -0.041 0.000 2.767 257 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 257 T C -0.271 174.380 174.700 -0.082 0.000 0.963 257 T CA -0.262 61.827 62.100 -0.017 0.000 1.019 257 T CB 1.333 70.222 68.868 0.034 0.000 0.923 257 T HN 0.364 nan 8.240 nan 0.000 0.468 258 V N 5.561 125.460 119.914 -0.024 0.000 2.384 258 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 258 V C -0.293 175.870 176.094 0.116 0.000 1.020 258 V CA -0.735 61.557 62.300 -0.014 0.000 0.850 258 V CB 1.261 33.091 31.823 0.012 0.000 0.987 258 V HN 0.789 nan 8.190 nan 0.000 0.436 259 I N 6.781 127.416 120.570 0.109 0.000 2.478 259 I HA 0.608 4.778 4.170 -0.000 0.000 0.287 259 I C -1.004 175.369 176.117 0.427 0.000 1.042 259 I CA -0.563 60.888 61.300 0.252 0.000 1.067 259 I CB 1.663 39.788 38.000 0.208 0.000 1.233 259 I HN 0.769 nan 8.210 nan 0.000 0.431 260 Y N 3.744 124.197 120.300 0.255 0.000 2.609 260 Y HA 0.743 5.293 4.550 -0.000 0.000 0.336 260 Y C -1.825 174.262 175.900 0.312 0.000 1.129 260 Y CA -1.498 56.750 58.100 0.246 0.000 1.040 260 Y CB 1.094 39.632 38.460 0.129 0.000 1.310 260 Y HN 0.507 nan 8.280 nan 0.000 0.460 261 D N 0.819 121.436 120.400 0.362 0.000 2.350 261 D HA 0.651 5.290 4.640 -0.000 0.000 0.245 261 D C -0.841 175.580 176.300 0.203 0.000 1.036 261 D CA -0.552 53.557 54.000 0.183 0.000 0.848 261 D CB 2.097 42.814 40.800 -0.139 0.000 1.307 261 D HN 0.664 nan 8.370 nan 0.000 0.469 265 G N -0.357 108.536 108.800 0.154 0.000 2.231 265 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.206 265 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.206 265 G C 0.759 175.613 174.900 -0.076 0.000 0.996 265 G CA 0.222 45.315 45.100 -0.012 0.000 0.645 265 G HN 0.179 nan 8.290 nan 0.000 0.498 266 F N 1.098 121.162 119.950 0.190 0.000 2.163 266 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 266 F C 2.816 178.679 175.800 0.104 0.000 1.094 266 F CA 1.844 59.942 58.000 0.163 0.000 1.290 266 F CB -0.620 38.529 39.000 0.247 0.000 1.017 266 F HN 0.132 nan 8.300 nan 0.000 0.483 267 V N 0.024 120.112 119.914 0.289 0.000 2.295 267 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 267 V C 2.375 178.451 176.094 -0.029 0.000 1.049 267 V CA 2.103 64.480 62.300 0.128 0.000 1.024 267 V CB -0.651 31.279 31.823 0.177 0.000 0.648 267 V HN 0.254 nan 8.190 nan 0.000 0.447 268 E N 1.297 121.535 120.200 0.064 0.000 2.097 268 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 268 E C 1.923 178.476 176.600 -0.079 0.000 1.000 268 E CA 2.009 58.424 56.400 0.026 0.000 0.804 268 E CB -0.435 29.339 29.700 0.123 0.000 0.740 268 E HN 0.589 nan 8.360 nan 0.000 0.454 269 N N 0.070 118.743 118.700 -0.045 0.000 2.084 269 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 269 N C 0.533 175.992 175.510 -0.085 0.000 1.030 269 N CA 1.017 54.035 53.050 -0.054 0.000 0.849 269 N CB -0.489 37.980 38.487 -0.031 0.000 1.012 269 N HN 0.062 nan 8.380 nan 0.000 0.423 273 K N 1.022 121.343 120.400 -0.132 0.000 2.057 273 K HA 0.190 4.510 4.320 -0.000 0.000 0.206 273 K C 2.265 178.792 176.600 -0.122 0.000 1.050 273 K CA 1.486 57.711 56.287 -0.102 0.000 0.935 273 K CB -0.276 32.176 32.500 -0.081 0.000 0.715 273 K HN 0.406 nan 8.250 nan 0.000 0.439 274 A N 1.446 124.138 122.820 -0.214 0.000 1.902 274 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 274 A C 2.135 179.627 177.584 -0.152 0.000 1.181 274 A CA 1.320 53.221 52.037 -0.227 0.000 0.623 274 A CB -0.585 18.141 19.000 -0.457 0.000 0.818 274 A HN 0.165 nan 8.150 nan 0.000 0.443 275 I N -0.085 120.393 120.570 -0.153 0.000 2.179 275 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 275 I C 1.842 177.929 176.117 -0.050 0.000 1.088 275 I CA 1.488 62.732 61.300 -0.093 0.000 1.357 275 I CB -0.435 37.517 38.000 -0.081 0.000 1.051 275 I HN 0.235 nan 8.210 nan 0.000 0.409 276 D N 0.079 120.450 120.400 -0.049 0.000 2.144 276 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 276 D C 2.295 178.592 176.300 -0.005 0.000 0.984 276 D CA 1.416 55.403 54.000 -0.022 0.000 0.834 276 D CB -0.260 40.525 40.800 -0.025 0.000 0.955 276 D HN 0.165 nan 8.370 nan 0.000 0.465 277 S N -0.253 115.438 115.700 -0.014 0.000 2.368 277 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 277 S C 2.109 176.734 174.600 0.042 0.000 1.030 277 S CA 0.592 58.798 58.200 0.010 0.000 0.999 277 S CB -0.257 62.942 63.200 -0.000 0.000 0.844 277 S HN 0.173 nan 8.310 nan 0.000 0.459 278 L N 0.763 121.998 121.223 0.020 0.000 2.046 278 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 278 L C 2.686 179.664 176.870 0.181 0.000 1.077 278 L CA 1.553 56.437 54.840 0.073 0.000 0.747 278 L CB -0.407 41.633 42.059 -0.031 0.000 0.896 278 L HN 0.282 nan 8.230 nan 0.000 0.432 279 K N -0.102 120.353 120.400 0.092 0.000 2.057 279 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 279 K C 2.361 179.002 176.600 0.067 0.000 1.050 279 K CA 1.562 57.895 56.287 0.077 0.000 0.935 279 K CB -0.309 32.212 32.500 0.034 0.000 0.715 279 K HN 0.388 nan 8.250 nan 0.000 0.439 280 E N 1.987 122.221 120.200 0.058 0.000 2.209 280 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 280 E C 1.498 178.133 176.600 0.059 0.000 0.993 280 E CA 1.610 58.037 56.400 0.045 0.000 0.819 280 E CB -0.549 29.174 29.700 0.037 0.000 0.745 280 E HN 0.376 nan 8.360 nan 0.000 0.477 281 K N -1.754 118.715 120.400 0.115 0.000 2.387 281 K HA 0.344 4.664 4.320 -0.000 0.000 0.198 281 K C 1.163 177.776 176.600 0.022 0.000 1.022 281 K CA 0.345 56.710 56.287 0.130 0.000 1.128 281 K CB 0.691 33.352 32.500 0.269 0.000 0.853 281 K HN 0.443 nan 8.250 nan 0.000 0.523 282 G N 0.964 109.763 108.800 -0.002 0.000 2.176 282 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 282 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 282 G C -0.018 174.750 174.900 -0.219 0.000 0.986 282 G CA -0.465 44.554 45.100 -0.135 0.000 0.643 282 G HN 0.158 nan 8.290 nan 0.000 0.522 283 F N 1.047 120.990 119.950 -0.012 0.000 2.378 283 F HA 0.595 5.122 4.527 -0.000 0.000 0.319 283 F C 1.105 176.893 175.800 -0.019 0.000 1.155 283 F CA 0.433 58.424 58.000 -0.015 0.000 1.157 283 F CB 1.337 40.328 39.000 -0.015 0.000 1.252 283 F HN -0.086 nan 8.300 nan 0.000 0.550 284 T N 2.988 117.654 114.554 0.186 0.000 3.060 284 T HA 0.318 4.668 4.350 -0.000 0.000 0.367 284 T C -2.639 172.103 174.700 0.070 0.000 1.229 284 T CA -1.421 60.730 62.100 0.086 0.000 1.104 284 T CB 0.727 69.619 68.868 0.039 0.000 1.083 284 T HN 0.113 nan 8.240 nan 0.000 0.524 285 P HA 0.333 nan 4.420 nan 0.000 0.275 285 P C -0.763 176.515 177.300 -0.036 0.000 1.228 285 P CA -0.487 62.613 63.100 -0.000 0.000 0.786 285 P CB 0.737 32.425 31.700 -0.019 0.000 0.927 286 V N 3.911 123.791 119.914 -0.056 0.000 2.384 286 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 286 V C 0.003 175.966 176.094 -0.219 0.000 1.020 286 V CA -0.547 61.673 62.300 -0.134 0.000 0.850 286 V CB 1.854 33.634 31.823 -0.072 0.000 0.987 286 V HN 0.226 nan 8.190 nan 0.000 0.436 287 V N 5.563 125.261 119.914 -0.360 0.000 2.495 287 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 287 V C -1.216 174.531 176.094 -0.579 0.000 1.031 287 V CA -0.734 61.395 62.300 -0.284 0.000 0.871 287 V CB 1.732 33.492 31.823 -0.106 0.000 0.988 287 V HN 0.752 nan 8.190 nan 0.000 0.432 288 Y N 3.331 123.573 120.300 -0.096 0.000 2.332 288 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 288 Y C 0.074 175.733 175.900 -0.401 0.000 0.978 288 Y CA -0.727 57.243 58.100 -0.217 0.000 1.205 288 Y CB 1.760 40.125 38.460 -0.158 0.000 1.131 288 Y HN 0.531 nan 8.280 nan 0.000 0.462 289 K N 4.085 124.228 120.400 -0.428 0.000 2.323 289 K HA 0.551 4.871 4.320 -0.000 0.000 0.259 289 K C -1.755 174.546 176.600 -0.498 0.000 0.947 289 K CA -0.565 55.297 56.287 -0.708 0.000 0.819 289 K CB 0.809 32.895 32.500 -0.690 0.000 1.109 289 K HN 0.471 nan 8.250 nan 0.000 0.429 290 F N 2.994 122.824 119.950 -0.200 0.000 2.371 290 F HA 0.229 4.756 4.527 -0.000 0.000 0.363 290 F C 0.729 176.490 175.800 -0.066 0.000 1.122 290 F CA -0.043 57.925 58.000 -0.053 0.000 1.129 290 F CB 1.456 40.489 39.000 0.056 0.000 1.173 290 F HN 0.582 nan 8.300 nan 0.000 0.489 291 S N 0.235 115.991 115.700 0.093 0.000 2.811 291 S HA 0.345 4.815 4.470 -0.000 0.000 0.311 291 S C 0.334 174.971 174.600 0.061 0.000 1.152 291 S CA -0.597 57.635 58.200 0.054 0.000 0.864 291 S CB 1.314 64.522 63.200 0.014 0.000 1.226 291 S HN 0.510 nan 8.310 nan 0.000 0.541 292 D N -0.695 119.727 120.400 0.037 0.000 2.371 292 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 292 D C 0.890 177.210 176.300 0.034 0.000 0.986 292 D CA 0.765 54.787 54.000 0.037 0.000 0.899 292 D CB -0.153 40.666 40.800 0.032 0.000 0.902 292 D HN 0.697 nan 8.370 nan 0.000 0.530 293 E N -0.931 119.285 120.200 0.027 0.000 2.508 293 E HA 0.202 4.552 4.350 -0.000 0.000 0.217 293 E C 0.384 176.992 176.600 0.012 0.000 0.896 293 E CA 0.548 56.959 56.400 0.019 0.000 1.118 293 E CB 0.775 30.482 29.700 0.012 0.000 1.133 293 E HN 0.405 nan 8.360 nan 0.000 0.526 294 E N 1.543 121.747 120.200 0.006 0.000 2.293 294 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 294 E C -1.093 175.495 176.600 -0.019 0.000 0.879 294 E CA -0.884 55.504 56.400 -0.020 0.000 0.756 294 E CB 2.006 31.669 29.700 -0.061 0.000 1.208 294 E HN 0.052 nan 8.360 nan 0.000 0.428 295 R N 2.870 123.351 120.500 -0.032 0.000 2.518 295 R HA 0.482 4.822 4.340 -0.000 0.000 0.296 295 R C -2.605 173.625 176.300 -0.116 0.000 1.080 295 R CA -1.317 54.761 56.100 -0.036 0.000 0.922 295 R CB 1.715 32.072 30.300 0.095 0.000 1.184 295 R HN 0.571 nan 8.270 nan 0.000 0.445 296 P HA 0.183 nan 4.420 nan 0.000 0.274 296 P C -0.882 176.402 177.300 -0.027 0.000 1.246 296 P CA -0.500 62.507 63.100 -0.156 0.000 0.795 296 P CB 0.983 32.549 31.700 -0.224 0.000 1.006 297 A N 1.390 124.236 122.820 0.044 0.000 2.409 297 A HA 0.140 4.460 4.320 -0.000 0.000 0.262 297 A C 1.225 178.878 177.584 0.114 0.000 1.113 297 A CA -0.486 51.618 52.037 0.112 0.000 0.790 297 A CB -0.349 18.730 19.000 0.132 0.000 1.046 297 A HN 0.578 nan 8.150 nan 0.000 0.496 298 I N 3.242 123.959 120.570 0.244 0.000 2.361 298 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 298 I C 2.498 178.763 176.117 0.248 0.000 1.133 298 I CA 2.512 63.995 61.300 0.306 0.000 1.413 298 I CB -0.271 38.063 38.000 0.557 0.000 1.073 298 I HN 0.740 nan 8.210 nan 0.000 0.424 299 S N -0.122 115.769 115.700 0.319 0.000 2.383 299 S HA -0.179 4.290 4.470 -0.000 0.000 0.229 299 S C 1.852 176.496 174.600 0.072 0.000 1.030 299 S CA 1.213 59.550 58.200 0.228 0.000 1.002 299 S CB -0.620 62.763 63.200 0.305 0.000 0.829 299 S HN 0.526 nan 8.310 nan 0.000 0.467 300 E N 1.409 121.629 120.200 0.033 0.000 2.107 300 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 300 E C 2.143 178.600 176.600 -0.238 0.000 0.982 300 E CA 0.768 57.153 56.400 -0.025 0.000 0.809 300 E CB -0.431 29.307 29.700 0.062 0.000 0.756 300 E HN 0.609 nan 8.360 nan 0.000 0.459 301 I N 1.058 121.329 120.570 -0.498 0.000 2.163 301 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 301 I C 2.500 178.499 176.117 -0.195 0.000 1.085 301 I CA 1.018 61.933 61.300 -0.642 0.000 1.347 301 I CB -0.318 37.425 38.000 -0.429 0.000 1.044 301 I HN 0.055 nan 8.210 nan 0.000 0.408 302 L N 0.745 121.919 121.223 -0.083 0.000 2.046 302 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 302 L C 2.675 179.532 176.870 -0.022 0.000 1.077 302 L CA 1.488 56.312 54.840 -0.028 0.000 0.747 302 L CB -0.687 41.330 42.059 -0.070 0.000 0.896 302 L HN 0.287 nan 8.230 nan 0.000 0.432 303 K N 0.028 120.410 120.400 -0.030 0.000 2.113 303 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 303 K C 1.264 177.862 176.600 -0.003 0.000 1.047 303 K CA 1.997 58.275 56.287 -0.014 0.000 0.928 303 K CB -0.068 32.433 32.500 0.001 0.000 0.716 303 K HN 0.303 nan 8.250 nan 0.000 0.446 304 D N 0.332 120.744 120.400 0.020 0.000 2.349 304 D HA -0.000 4.639 4.640 -0.000 0.000 0.215 304 D C 1.770 178.082 176.300 0.021 0.000 1.016 304 D CA 0.205 54.233 54.000 0.048 0.000 0.870 304 D CB 0.276 41.171 40.800 0.158 0.000 0.917 304 D HN 0.218 nan 8.370 nan 0.000 0.524 305 I N 1.347 121.928 120.570 0.018 0.000 2.193 305 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 305 I C -0.618 175.425 176.117 -0.123 0.000 1.084 305 I CA 0.953 62.269 61.300 0.026 0.000 1.365 305 I CB -2.358 35.735 38.000 0.156 0.000 1.064 305 I HN -0.073 nan 8.210 nan 0.000 0.410 306 P HA -0.163 nan 4.420 nan 0.000 0.216 306 P C 0.807 177.862 177.300 -0.408 0.000 1.150 306 P CA 1.690 64.443 63.100 -0.579 0.000 0.843 306 P CB -0.215 31.285 31.700 -0.334 0.000 0.787 307 D N -2.178 118.099 120.400 -0.206 0.000 2.340 307 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 307 D C -0.056 176.198 176.300 -0.076 0.000 1.081 307 D CA 0.046 53.966 54.000 -0.132 0.000 0.842 307 D CB -0.532 40.218 40.800 -0.084 0.000 0.934 307 D HN -0.065 nan 8.370 nan 0.000 0.511 308 S N 0.751 116.407 115.700 -0.073 0.000 2.548 308 S HA 0.056 4.526 4.470 -0.000 0.000 0.277 308 S C 1.115 175.707 174.600 -0.014 0.000 1.315 308 S CA -0.463 57.724 58.200 -0.022 0.000 1.050 308 S CB 1.750 64.945 63.200 -0.009 0.000 0.918 308 S HN 0.158 nan 8.310 nan 0.000 0.497 309 E N 1.158 121.372 120.200 0.024 0.000 2.150 309 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 309 E C 0.546 177.169 176.600 0.040 0.000 0.985 309 E CA 0.675 57.102 56.400 0.044 0.000 0.814 309 E CB 0.175 29.939 29.700 0.106 0.000 0.752 309 E HN 0.661 nan 8.360 nan 0.000 0.466 310 A N 0.074 122.905 122.820 0.018 0.000 2.610 310 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 310 A C -1.581 175.970 177.584 -0.054 0.000 1.086 310 A CA -0.738 51.297 52.037 -0.002 0.000 0.677 310 A CB 1.044 20.014 19.000 -0.050 0.000 1.278 310 A HN 0.045 nan 8.150 nan 0.000 0.414 311 L N 0.613 121.775 121.223 -0.102 0.000 2.354 311 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 311 L C -0.940 175.740 176.870 -0.315 0.000 1.005 311 L CA -0.597 54.074 54.840 -0.281 0.000 0.819 311 L CB 1.953 43.725 42.059 -0.478 0.000 1.311 311 L HN 0.603 nan 8.230 nan 0.000 0.423 312 I N 1.428 121.768 120.570 -0.384 0.000 2.466 312 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 312 I C -1.174 174.751 176.117 -0.321 0.000 1.026 312 I CA -0.285 60.887 61.300 -0.213 0.000 1.078 312 I CB 1.983 39.952 38.000 -0.052 0.000 1.249 312 I HN 0.296 nan 8.210 nan 0.000 0.429 313 F N 3.092 123.097 119.950 0.093 0.000 2.469 313 F HA 0.692 5.219 4.527 -0.000 0.000 0.332 313 F C 0.756 176.665 175.800 0.182 0.000 1.103 313 F CA -0.737 57.336 58.000 0.121 0.000 0.979 313 F CB 2.109 41.142 39.000 0.056 0.000 1.137 313 F HN 0.365 nan 8.300 nan 0.000 0.463 314 G N 1.818 110.843 108.800 0.376 0.000 2.557 314 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 314 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 314 G C -1.872 173.191 174.900 0.272 0.000 1.328 314 G CA -0.656 44.605 45.100 0.269 0.000 0.945 314 G HN 0.478 nan 8.290 nan 0.000 0.494 315 V N 1.918 121.948 119.914 0.193 0.000 2.407 315 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 315 V C 0.298 176.414 176.094 0.036 0.000 1.018 315 V CA -0.845 61.524 62.300 0.115 0.000 0.842 315 V CB 1.431 33.309 31.823 0.093 0.000 0.996 315 V HN 0.711 nan 8.190 nan 0.000 0.426 316 S N 3.222 118.919 115.700 -0.004 0.000 2.548 316 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 316 S C 0.992 175.541 174.600 -0.085 0.000 1.315 316 S CA 0.174 58.356 58.200 -0.029 0.000 1.050 316 S CB 1.463 64.676 63.200 0.022 0.000 0.918 316 S HN 1.027 nan 8.310 nan 0.000 0.497 317 T N 0.471 114.877 114.554 -0.247 0.000 3.426 317 T HA 0.301 4.651 4.350 -0.000 0.000 0.195 317 T C 0.511 175.065 174.700 -0.244 0.000 0.963 317 T CA 0.249 62.209 62.100 -0.234 0.000 1.154 317 T CB -0.622 68.091 68.868 -0.258 0.000 1.377 317 T HN 0.525 nan 8.240 nan 0.000 0.342 318 Y N 2.656 122.741 120.300 -0.358 0.000 2.800 318 Y HA -0.357 4.193 4.550 -0.000 0.000 0.472 318 Y C 2.143 177.148 175.900 -1.491 0.000 1.131 318 Y CA 1.891 59.487 58.100 -0.840 0.000 2.768 318 Y CB -1.705 36.533 38.460 -0.370 0.000 1.151 318 Y HN 0.549 nan 8.280 nan 0.000 0.615 319 E N 2.632 122.368 120.200 -0.773 0.000 2.152 319 E HA 0.284 4.634 4.350 -0.000 0.000 0.192 319 E C 0.886 177.280 176.600 -0.343 0.000 0.983 319 E CA 1.329 57.389 56.400 -0.566 0.000 0.818 319 E CB -0.184 29.520 29.700 0.007 0.000 0.758 319 E HN 0.548 nan 8.360 nan 0.000 0.467 320 A N 0.421 123.104 122.820 -0.228 0.000 2.485 320 A HA 0.419 4.739 4.320 -0.000 0.000 0.292 320 A C 0.522 178.037 177.584 -0.115 0.000 1.147 320 A CA -0.607 51.360 52.037 -0.117 0.000 0.750 320 A CB 1.569 20.548 19.000 -0.035 0.000 1.331 320 A HN -0.105 nan 8.150 nan 0.000 0.419 321 E N -0.322 119.835 120.200 -0.072 0.000 2.086 321 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 321 E C -0.173 176.408 176.600 -0.031 0.000 0.975 321 E CA 1.279 57.641 56.400 -0.063 0.000 0.813 321 E CB 0.078 29.746 29.700 -0.054 0.000 0.768 321 E HN 0.574 nan 8.360 nan 0.000 0.457 322 I N 1.243 121.810 120.570 -0.005 0.000 2.468 322 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 322 I C 0.052 176.215 176.117 0.076 0.000 1.039 322 I CA -0.834 60.485 61.300 0.033 0.000 1.074 322 I CB 1.622 39.623 38.000 0.002 0.000 1.228 322 I HN 0.036 nan 8.210 nan 0.000 0.436 323 H N 6.225 125.267 119.070 -0.048 0.000 2.544 323 H HA 0.381 4.937 4.556 -0.000 0.000 0.365 323 H C -2.220 173.064 175.328 -0.072 0.000 1.268 323 H CA -1.526 54.491 56.048 -0.052 0.000 1.400 323 H CB 0.862 30.596 29.762 -0.047 0.000 1.538 323 H HN 0.248 nan 8.280 nan 0.000 0.597 324 P HA -0.151 nan 4.420 nan 0.000 0.215 324 P C 0.239 177.193 177.300 -0.576 0.000 1.157 324 P CA 1.232 64.062 63.100 -0.450 0.000 0.868 324 P CB 0.187 31.683 31.700 -0.339 0.000 0.788 328 F N 2.586 122.458 119.950 -0.129 0.000 2.102 328 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 328 F C 1.850 177.642 175.800 -0.014 0.000 1.105 328 F CA 2.555 60.508 58.000 -0.078 0.000 1.239 328 F CB -0.139 38.798 39.000 -0.106 0.000 0.991 328 F HN 0.020 nan 8.300 nan 0.000 0.474 329 T N 1.579 116.223 114.554 0.150 0.000 2.684 329 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 329 T C 2.142 176.860 174.700 0.030 0.000 1.036 329 T CA 1.879 64.065 62.100 0.143 0.000 1.148 329 T CB -0.592 68.433 68.868 0.262 0.000 0.863 329 T HN 0.242 nan 8.240 nan 0.000 0.436 330 L N 0.344 121.555 121.223 -0.020 0.000 2.046 330 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 330 L C 2.529 179.349 176.870 -0.082 0.000 1.077 330 L CA 1.115 55.903 54.840 -0.087 0.000 0.747 330 L CB -0.593 41.367 42.059 -0.163 0.000 0.896 330 L HN 0.258 nan 8.230 nan 0.000 0.432 331 L N -0.692 120.462 121.223 -0.115 0.000 2.083 331 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 331 L C 2.700 179.486 176.870 -0.139 0.000 1.083 331 L CA 0.993 55.756 54.840 -0.128 0.000 0.752 331 L CB -0.510 41.453 42.059 -0.160 0.000 0.899 331 L HN 0.290 nan 8.230 nan 0.000 0.433 332 E N 0.181 120.257 120.200 -0.207 0.000 2.107 332 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 332 E C 2.279 178.876 176.600 -0.004 0.000 0.982 332 E CA 0.984 57.310 56.400 -0.123 0.000 0.809 332 E CB -0.111 29.494 29.700 -0.159 0.000 0.756 332 E HN 0.517 nan 8.360 nan 0.000 0.459 333 I N 0.872 121.460 120.570 0.030 0.000 2.226 333 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 333 I C 2.375 178.576 176.117 0.140 0.000 1.100 333 I CA 0.960 62.330 61.300 0.117 0.000 1.374 333 I CB -0.257 37.833 38.000 0.151 0.000 1.057 333 I HN 0.029 nan 8.210 nan 0.000 0.413 334 I N 0.577 121.200 120.570 0.088 0.000 2.226 334 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 334 I C 2.168 178.317 176.117 0.054 0.000 1.100 334 I CA 1.666 63.019 61.300 0.089 0.000 1.374 334 I CB -0.386 37.640 38.000 0.043 0.000 1.057 334 I HN 0.250 nan 8.210 nan 0.000 0.413 335 D N 0.506 120.922 120.400 0.026 0.000 2.149 335 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 335 D C 2.057 178.411 176.300 0.089 0.000 0.972 335 D CA 1.231 55.253 54.000 0.037 0.000 0.835 335 D CB 0.283 41.043 40.800 -0.067 0.000 0.966 335 D HN 0.033 nan 8.370 nan 0.000 0.476 336 K N -0.909 119.506 120.400 0.025 0.000 2.399 336 K HA 0.382 4.702 4.320 -0.000 0.000 0.196 336 K C 0.097 176.674 176.600 -0.039 0.000 1.103 336 K CA 0.356 56.632 56.287 -0.018 0.000 0.986 336 K CB 1.519 33.976 32.500 -0.071 0.000 0.952 336 K HN 0.043 nan 8.250 nan 0.000 0.541 337 A N 2.025 124.851 122.820 0.010 0.000 3.234 337 A HA 0.178 4.498 4.320 -0.000 0.000 0.247 337 A C -0.598 177.029 177.584 0.072 0.000 0.938 337 A CA -0.512 51.580 52.037 0.091 0.000 1.039 337 A CB -0.331 18.859 19.000 0.317 0.000 1.197 337 A HN 0.016 nan 8.150 nan 0.000 0.498 338 N N 0.965 119.502 118.700 -0.272 0.000 2.555 338 N HA 0.408 5.148 4.740 -0.000 0.000 0.244 338 N C -1.445 173.666 175.510 -0.665 0.000 1.114 338 N CA 0.310 53.179 53.050 -0.302 0.000 0.963 338 N CB -0.250 38.113 38.487 -0.206 0.000 1.276 338 N HN 0.394 nan 8.380 nan 0.000 0.510 339 Y N 0.093 119.966 120.300 -0.712 0.000 2.485 339 Y HA 0.262 4.812 4.550 -0.000 0.000 0.345 339 Y C 0.592 176.042 175.900 -0.751 0.000 0.998 339 Y CA -1.054 56.706 58.100 -0.567 0.000 1.059 339 Y CB 1.405 39.683 38.460 -0.304 0.000 1.234 339 Y HN 0.356 nan 8.280 nan 0.000 0.461 340 E N 3.572 123.651 120.200 -0.201 0.000 1.802 340 E HA 0.178 4.528 4.350 -0.000 0.000 0.265 340 E C -1.172 175.394 176.600 -0.055 0.000 1.168 340 E CA 0.002 56.307 56.400 -0.158 0.000 1.033 340 E CB -0.183 29.468 29.700 -0.081 0.000 1.095 340 E HN 0.523 nan 8.360 nan 0.000 0.436 341 K N 3.479 123.873 120.400 -0.010 0.000 2.435 341 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 341 K C -2.612 174.126 176.600 0.231 0.000 0.954 341 K CA -2.285 54.086 56.287 0.140 0.000 0.820 341 K CB 2.075 34.716 32.500 0.236 0.000 1.292 341 K HN 0.249 nan 8.250 nan 0.000 0.436 342 P HA 0.172 nan 4.420 nan 0.000 0.278 342 P C -0.875 176.484 177.300 0.099 0.000 1.238 342 P CA -0.376 62.784 63.100 0.101 0.000 0.794 342 P CB 1.006 32.731 31.700 0.043 0.000 0.955 343 V N 3.382 123.330 119.914 0.056 0.000 2.841 343 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 343 V C 0.115 176.164 176.094 -0.075 0.000 1.090 343 V CA -0.762 61.542 62.300 0.008 0.000 0.930 343 V CB 2.171 34.038 31.823 0.074 0.000 1.014 343 V HN 0.367 nan 8.190 nan 0.000 0.425 344 L N 3.815 124.990 121.223 -0.081 0.000 2.334 344 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 344 L C -0.857 175.954 176.870 -0.099 0.000 1.014 344 L CA -0.918 53.829 54.840 -0.155 0.000 0.815 344 L CB 2.048 44.056 42.059 -0.084 0.000 1.268 344 L HN 0.331 nan 8.230 nan 0.000 0.428 345 V N 2.411 122.139 119.914 -0.309 0.000 2.495 345 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 345 V C -0.777 175.196 176.094 -0.201 0.000 1.031 345 V CA -0.445 61.769 62.300 -0.142 0.000 0.871 345 V CB 1.686 33.342 31.823 -0.280 0.000 0.988 345 V HN 0.374 nan 8.190 nan 0.000 0.432 346 F N 2.269 122.245 119.950 0.043 0.000 2.482 346 F HA 0.848 5.375 4.527 -0.000 0.000 0.331 346 F C 0.669 176.508 175.800 0.065 0.000 1.115 346 F CA -0.435 57.592 58.000 0.044 0.000 0.955 346 F CB 2.398 41.401 39.000 0.004 0.000 1.136 346 F HN 0.615 nan 8.300 nan 0.000 0.452 347 G N 1.648 110.569 108.800 0.202 0.000 2.706 347 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 347 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 347 G C -1.694 173.234 174.900 0.046 0.000 1.403 347 G CA -0.790 44.377 45.100 0.111 0.000 0.954 347 G HN 0.439 nan 8.290 nan 0.000 0.500 348 V N 1.390 121.280 119.914 -0.039 0.000 2.637 348 V HA 0.108 4.228 4.120 -0.000 0.000 0.296 348 V C 0.610 176.651 176.094 -0.089 0.000 1.046 348 V CA -0.155 62.065 62.300 -0.134 0.000 1.066 348 V CB 0.970 32.536 31.823 -0.427 0.000 0.968 348 V HN 0.796 nan 8.190 nan 0.000 0.483 349 H N 3.605 122.591 119.070 -0.140 0.000 2.934 349 H HA 0.449 5.005 4.556 0.000 0.000 0.273 349 H C 0.599 175.852 175.328 -0.124 0.000 1.121 349 H CA -0.114 55.872 56.048 -0.103 0.000 1.451 349 H CB 0.424 30.161 29.762 -0.042 0.000 1.469 349 H HN 0.830 nan 8.280 nan 0.000 0.476 350 G N 3.009 111.839 108.800 0.050 0.000 2.543 350 G HA2 0.111 4.071 3.960 -0.000 0.000 0.267 350 G HA3 0.111 4.071 3.960 -0.000 0.000 0.267 350 G C -0.436 174.495 174.900 0.051 0.000 1.406 350 G CA -0.735 44.273 45.100 -0.152 0.000 1.048 350 G HN 0.914 nan 8.290 nan 0.000 0.548 351 W N -1.077 120.245 121.300 0.036 0.000 2.506 351 W HA 0.739 5.400 4.660 0.000 0.000 0.394 351 W C 0.433 176.977 176.519 0.041 0.000 0.920 351 W CA -0.940 56.419 57.345 0.022 0.000 2.221 351 W CB -0.574 28.889 29.460 0.004 0.000 1.197 351 W HN 0.491 nan 8.180 nan 0.000 0.627 352 A N 2.515 125.261 122.820 -0.123 0.000 2.531 352 A HA 0.356 4.676 4.320 -0.000 0.000 0.236 352 A C -1.844 175.764 177.584 0.039 0.000 1.062 352 A CA -0.877 51.120 52.037 -0.067 0.000 0.760 352 A CB -0.380 18.557 19.000 -0.104 0.000 0.995 352 A HN 0.160 nan 8.150 nan 0.000 0.501 353 P HA -0.022 nan 4.420 nan 0.000 0.261 353 P C 1.010 178.325 177.300 0.025 0.000 1.173 353 P CA 0.815 63.944 63.100 0.049 0.000 0.760 353 P CB 0.509 32.233 31.700 0.040 0.000 0.783 354 S N 3.034 118.750 115.700 0.026 0.000 2.419 354 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 354 S C 1.877 176.475 174.600 -0.004 0.000 1.019 354 S CA 1.046 59.252 58.200 0.009 0.000 0.982 354 S CB -1.067 62.139 63.200 0.011 0.000 0.789 354 S HN 0.519 nan 8.310 nan 0.000 0.490 355 A N 1.758 124.579 122.820 0.001 0.000 2.024 355 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 355 A C 1.175 178.752 177.584 -0.010 0.000 1.164 355 A CA 0.805 52.840 52.037 -0.004 0.000 0.643 355 A CB -0.511 18.490 19.000 0.002 0.000 0.806 355 A HN 0.654 nan 8.150 nan 0.000 0.451 356 E N 0.327 120.520 120.200 -0.011 0.000 2.366 356 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 356 E C 0.566 177.148 176.600 -0.030 0.000 1.015 356 E CA -0.063 56.326 56.400 -0.019 0.000 0.906 356 E CB 0.248 29.935 29.700 -0.022 0.000 0.979 356 E HN 0.481 nan 8.360 nan 0.000 0.443 357 R N 2.215 122.697 120.500 -0.029 0.000 2.449 357 R HA 0.077 4.417 4.340 -0.000 0.000 0.296 357 R C 0.551 176.826 176.300 -0.041 0.000 1.047 357 R CA 0.026 56.105 56.100 -0.035 0.000 1.018 357 R CB -0.654 29.629 30.300 -0.029 0.000 0.962 357 R HN 0.660 nan 8.270 nan 0.000 0.428 358 T N -0.676 113.847 114.554 -0.052 0.000 2.904 358 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 358 T C 1.788 176.467 174.700 -0.035 0.000 1.018 358 T CA -0.102 61.967 62.100 -0.052 0.000 1.075 358 T CB 1.645 70.463 68.868 -0.083 0.000 0.986 358 T HN 1.011 nan 8.240 nan 0.000 0.523 359 A N 2.358 125.161 122.820 -0.029 0.000 1.940 359 A HA -0.020 4.300 4.320 -0.000 0.000 0.221 359 A C 2.479 180.057 177.584 -0.010 0.000 1.190 359 A CA 2.360 54.368 52.037 -0.049 0.000 0.647 359 A CB -1.820 17.149 19.000 -0.053 0.000 0.821 359 A HN 1.168 nan 8.150 nan 0.000 0.457 360 G N 0.285 109.151 108.800 0.110 0.000 2.446 360 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 360 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 360 G C 1.423 176.405 174.900 0.138 0.000 1.168 360 G CA 1.164 46.439 45.100 0.291 0.000 0.771 360 G HN 0.835 nan 8.290 nan 0.000 0.551 361 E N 0.011 120.226 120.200 0.025 0.000 2.208 361 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 361 E C 2.362 178.966 176.600 0.006 0.000 0.988 361 E CA 0.542 56.945 56.400 0.006 0.000 0.828 361 E CB -0.288 29.393 29.700 -0.030 0.000 0.763 361 E HN 0.351 nan 8.360 nan 0.000 0.478 362 L N 1.436 122.652 121.223 -0.010 0.000 2.005 362 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 362 L C 2.291 179.155 176.870 -0.010 0.000 1.072 362 L CA 1.523 56.349 54.840 -0.023 0.000 0.744 362 L CB -0.542 41.486 42.059 -0.052 0.000 0.895 362 L HN 0.167 nan 8.230 nan 0.000 0.433 363 L N -0.714 120.495 121.223 -0.023 0.000 2.191 363 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 363 L C 2.413 179.332 176.870 0.081 0.000 1.103 363 L CA 1.163 56.007 54.840 0.007 0.000 0.769 363 L CB -0.493 41.529 42.059 -0.061 0.000 0.908 363 L HN 0.262 nan 8.230 nan 0.000 0.438 364 K N -0.016 120.431 120.400 0.079 0.000 2.362 364 K HA -0.146 4.174 4.320 -0.000 0.000 0.200 364 K C 1.512 178.147 176.600 0.059 0.000 1.046 364 K CA 0.896 57.233 56.287 0.084 0.000 0.952 364 K CB 0.032 32.580 32.500 0.080 0.000 0.753 364 K HN 0.394 nan 8.250 nan 0.000 0.466 365 E N 0.380 120.607 120.200 0.046 0.000 2.489 365 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 365 E C 0.602 177.221 176.600 0.032 0.000 1.057 365 E CA 0.300 56.717 56.400 0.029 0.000 0.866 365 E CB 0.401 30.109 29.700 0.014 0.000 0.916 365 E HN 0.300 nan 8.360 nan 0.000 0.500 366 T N -2.156 112.440 114.554 0.071 0.000 2.880 366 T HA 0.236 4.586 4.350 -0.000 0.000 0.279 366 T C 0.910 175.624 174.700 0.023 0.000 0.990 366 T CA -0.738 61.410 62.100 0.080 0.000 0.938 366 T CB 1.344 70.361 68.868 0.249 0.000 1.206 366 T HN -0.202 nan 8.240 nan 0.000 0.573 367 K N -0.713 119.632 120.400 -0.093 0.000 2.432 367 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 367 K C -0.143 176.364 176.600 -0.156 0.000 1.038 367 K CA 0.147 56.336 56.287 -0.164 0.000 0.986 367 K CB -0.260 32.077 32.500 -0.272 0.000 0.782 367 K HN 0.443 nan 8.250 nan 0.000 0.485 368 F N 1.898 121.873 119.950 0.043 0.000 2.553 368 F HA 0.019 4.546 4.527 0.000 0.000 0.356 368 F C 0.802 176.623 175.800 0.034 0.000 1.142 368 F CA 0.014 58.050 58.000 0.059 0.000 1.322 368 F CB 0.404 39.460 39.000 0.094 0.000 1.126 368 F HN -0.239 nan 8.300 nan 0.000 0.599 369 R N 3.970 124.600 120.500 0.216 0.000 2.275 369 R HA 0.428 4.768 4.340 -0.000 0.000 0.326 369 R C -0.991 175.354 176.300 0.075 0.000 0.973 369 R CA -0.520 55.646 56.100 0.109 0.000 0.854 369 R CB 0.779 31.118 30.300 0.065 0.000 1.156 369 R HN 0.561 nan 8.270 nan 0.000 0.487 370 I N 4.756 125.344 120.570 0.031 0.000 2.436 370 I HA -0.051 4.118 4.170 -0.000 0.000 0.289 370 I C 1.550 177.602 176.117 -0.108 0.000 1.083 370 I CA 0.017 61.257 61.300 -0.100 0.000 1.372 370 I CB 0.725 38.586 38.000 -0.231 0.000 1.408 370 I HN 0.589 nan 8.210 nan 0.000 0.516 371 L N 4.960 126.109 121.223 -0.123 0.000 2.131 371 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 371 L C 0.837 177.641 176.870 -0.109 0.000 1.087 371 L CA 0.656 55.443 54.840 -0.088 0.000 0.767 371 L CB -0.421 41.594 42.059 -0.074 0.000 0.917 371 L HN 0.803 nan 8.230 nan 0.000 0.441 372 S N -1.968 113.599 115.700 -0.221 0.000 2.578 372 S HA 0.529 4.999 4.470 -0.000 0.000 0.272 372 S C -1.152 173.208 174.600 -0.400 0.000 1.145 372 S CA -0.885 57.204 58.200 -0.186 0.000 0.835 372 S CB 1.212 64.326 63.200 -0.143 0.000 1.104 372 S HN -0.062 nan 8.310 nan 0.000 0.458 373 F N 0.901 120.752 119.950 -0.166 0.000 2.469 373 F HA 0.707 5.234 4.527 -0.000 0.000 0.332 373 F C 0.572 176.224 175.800 -0.248 0.000 1.103 373 F CA -0.282 57.596 58.000 -0.202 0.000 0.979 373 F CB 2.558 41.477 39.000 -0.134 0.000 1.137 373 F HN 0.644 nan 8.300 nan 0.000 0.463 374 T N 1.932 116.372 114.554 -0.190 0.000 2.848 374 T HA 0.198 4.548 4.350 -0.000 0.000 0.285 374 T C -0.808 173.890 174.700 -0.005 0.000 0.995 374 T CA -0.800 61.190 62.100 -0.183 0.000 0.970 374 T CB 1.551 70.132 68.868 -0.479 0.000 0.976 374 T HN 0.548 nan 8.240 nan 0.000 0.441 375 E N 3.155 123.382 120.200 0.045 0.000 2.259 375 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 375 E C -0.633 176.043 176.600 0.126 0.000 1.037 375 E CA -0.384 56.061 56.400 0.076 0.000 0.854 375 E CB 0.548 30.283 29.700 0.059 0.000 1.051 375 E HN 0.514 nan 8.360 nan 0.000 0.409 376 I N 5.382 126.030 120.570 0.131 0.000 2.312 376 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 376 I C 0.120 176.292 176.117 0.092 0.000 1.031 376 I CA -0.088 61.294 61.300 0.136 0.000 1.293 376 I CB 0.750 38.832 38.000 0.136 0.000 1.403 376 I HN 0.300 nan 8.210 nan 0.000 0.484 377 K N 3.892 124.354 120.400 0.102 0.000 2.328 377 K HA 0.532 4.852 4.320 -0.000 0.000 0.246 377 K C 0.641 177.303 176.600 0.104 0.000 0.955 377 K CA -0.751 55.578 56.287 0.069 0.000 0.817 377 K CB 2.179 34.721 32.500 0.070 0.000 1.208 377 K HN 0.622 nan 8.250 nan 0.000 0.432 378 G N 0.920 109.735 108.800 0.025 0.000 2.587 378 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.197 378 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.197 378 G C 0.369 175.391 174.900 0.202 0.000 1.540 378 G CA 0.265 45.447 45.100 0.137 0.000 0.910 378 G HN 0.670 nan 8.290 nan 0.000 0.437 379 S N 0.886 116.674 115.700 0.146 0.000 2.592 379 S HA 0.199 4.669 4.470 -0.000 0.000 0.256 379 S C 0.747 175.394 174.600 0.079 0.000 1.369 379 S CA 0.540 58.804 58.200 0.107 0.000 0.984 379 S CB 0.134 63.381 63.200 0.078 0.000 0.919 379 S HN 1.752 nan 8.310 nan 0.000 0.576 383 E N 2.341 122.573 120.200 0.053 0.000 2.333 383 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 383 E C 1.655 178.286 176.600 0.052 0.000 1.007 383 E CA 1.275 57.706 56.400 0.053 0.000 0.845 383 E CB -0.434 29.289 29.700 0.038 0.000 0.766 383 E HN 0.540 nan 8.360 nan 0.000 0.507 384 R N -0.119 120.408 120.500 0.046 0.000 2.152 384 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 384 R C 2.457 178.788 176.300 0.051 0.000 1.117 384 R CA 1.382 57.507 56.100 0.042 0.000 0.981 384 R CB -0.107 30.213 30.300 0.034 0.000 0.870 384 R HN 0.347 nan 8.270 nan 0.000 0.451 385 K N 0.441 120.877 120.400 0.061 0.000 2.211 385 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 385 K C 1.934 178.601 176.600 0.111 0.000 1.050 385 K CA 1.026 57.354 56.287 0.068 0.000 0.945 385 K CB -0.027 32.513 32.500 0.066 0.000 0.732 385 K HN 0.215 nan 8.250 nan 0.000 0.451 386 I N 0.714 121.371 120.570 0.145 0.000 2.233 386 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 386 I C 2.496 178.698 176.117 0.142 0.000 1.093 386 I CA 1.040 62.471 61.300 0.218 0.000 1.380 386 I CB -0.159 37.911 38.000 0.117 0.000 1.067 386 I HN 0.093 nan 8.210 nan 0.000 0.413 387 E N 1.494 121.742 120.200 0.080 0.000 2.110 387 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 387 E C 1.954 178.584 176.600 0.051 0.000 0.988 387 E CA 1.653 58.085 56.400 0.055 0.000 0.804 387 E CB -0.159 29.565 29.700 0.040 0.000 0.745 387 E HN 0.479 nan 8.360 nan 0.000 0.458 388 E N -0.436 119.793 120.200 0.048 0.000 2.077 388 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 388 E C 1.944 178.555 176.600 0.019 0.000 0.989 388 E CA 1.240 57.658 56.400 0.030 0.000 0.800 388 E CB -0.307 29.407 29.700 0.023 0.000 0.746 388 E HN 0.327 nan 8.360 nan 0.000 0.452 389 A N 1.251 124.087 122.820 0.027 0.000 1.877 389 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 389 A C 2.138 179.732 177.584 0.017 0.000 1.186 389 A CA 1.461 53.495 52.037 -0.006 0.000 0.620 389 A CB -0.507 18.472 19.000 -0.035 0.000 0.822 389 A HN 0.357 nan 8.150 nan 0.000 0.443 390 I N 0.173 120.775 120.570 0.054 0.000 2.315 390 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 390 I C 2.504 178.617 176.117 -0.006 0.000 1.117 390 I CA 1.497 62.798 61.300 0.002 0.000 1.404 390 I CB -1.619 36.380 38.000 -0.000 0.000 1.071 390 I HN 0.205 nan 8.210 nan 0.000 0.419 391 S N 1.190 116.903 115.700 0.023 0.000 2.368 391 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 391 S C 2.023 176.637 174.600 0.024 0.000 1.030 391 S CA 1.008 59.228 58.200 0.034 0.000 0.999 391 S CB -0.478 62.742 63.200 0.034 0.000 0.844 391 S HN 0.325 nan 8.310 nan 0.000 0.459 392 L N 1.540 122.767 121.223 0.007 0.000 2.042 392 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 392 L C 2.097 178.963 176.870 -0.007 0.000 1.076 392 L CA 1.454 56.292 54.840 -0.003 0.000 0.749 392 L CB -0.640 41.406 42.059 -0.021 0.000 0.893 392 L HN 0.283 nan 8.230 nan 0.000 0.432 393 L N -0.277 120.928 121.223 -0.030 0.000 2.046 393 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 393 L C 2.561 179.429 176.870 -0.003 0.000 1.077 393 L CA 2.047 56.857 54.840 -0.051 0.000 0.747 393 L CB -0.848 41.133 42.059 -0.129 0.000 0.896 393 L HN 0.358 nan 8.230 nan 0.000 0.432 394 K N -0.351 120.071 120.400 0.037 0.000 2.032 394 K HA -0.279 4.040 4.320 -0.000 0.000 0.209 394 K C 2.350 179.028 176.600 0.131 0.000 1.048 394 K CA 1.955 58.353 56.287 0.185 0.000 0.927 394 K CB -0.187 32.451 32.500 0.231 0.000 0.712 394 K HN 0.314 nan 8.250 nan 0.000 0.441 395 K N 0.568 121.013 120.400 0.075 0.000 2.097 395 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 395 K C 1.973 178.601 176.600 0.046 0.000 1.049 395 K CA 1.786 58.105 56.287 0.053 0.000 0.933 395 K CB -0.011 32.510 32.500 0.035 0.000 0.717 395 K HN 0.073 nan 8.250 nan 0.000 0.442 396 E N 0.715 120.939 120.200 0.040 0.000 2.110 396 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 396 E C 1.735 178.363 176.600 0.048 0.000 0.988 396 E CA 1.173 57.593 56.400 0.033 0.000 0.804 396 E CB -0.031 29.680 29.700 0.020 0.000 0.745 396 E HN 0.342 nan 8.360 nan 0.000 0.458 397 L N 0.221 121.490 121.223 0.077 0.000 2.341 397 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 397 L C 1.072 177.989 176.870 0.078 0.000 1.115 397 L CA 0.247 55.145 54.840 0.096 0.000 0.820 397 L CB -0.191 41.975 42.059 0.178 0.000 0.944 397 L HN 0.086 nan 8.230 nan 0.000 0.452 398 E N 0.000 120.243 120.200 0.072 0.000 2.725 398 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 398 E CA 0.000 56.426 56.400 0.044 0.000 0.976 398 E CB 0.000 29.725 29.700 0.041 0.000 0.812 398 E HN 0.000 nan 8.360 nan 0.000 0.440