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 1yu6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 Q N 1.092 120.879 119.800 -0.021 0.000 2.243 2 Q HA 0.599 4.939 4.340 0.000 0.000 0.252 2 Q C -0.850 175.137 176.000 -0.021 0.000 0.909 2 Q CA 0.061 55.845 55.803 -0.031 0.000 0.922 2 Q CB 0.944 29.670 28.738 -0.020 0.000 1.215 2 Q HN 0.285 nan 8.270 nan 0.000 0.427 3 T N 2.715 117.255 114.554 -0.022 0.000 2.824 3 T HA 0.384 4.734 4.350 0.000 0.000 0.280 3 T C -0.836 173.881 174.700 0.028 0.000 0.995 3 T CA -0.567 61.544 62.100 0.019 0.000 1.009 3 T CB 1.281 70.195 68.868 0.076 0.000 0.955 3 T HN 0.412 nan 8.240 nan 0.000 0.452 4 V N 6.088 126.025 119.914 0.039 0.000 2.334 4 V HA 0.276 4.397 4.120 0.000 0.000 0.267 4 V C -1.993 174.147 176.094 0.077 0.000 1.040 4 V CA -1.809 60.514 62.300 0.039 0.000 0.866 4 V CB 0.485 32.327 31.823 0.031 0.000 1.019 4 V HN 0.742 nan 8.190 nan 0.000 0.468 5 P HA 0.024 nan 4.420 nan 0.000 0.267 5 P C 0.541 177.891 177.300 0.083 0.000 1.200 5 P CA -0.119 63.051 63.100 0.118 0.000 0.772 5 P CB 0.291 32.032 31.700 0.069 0.000 0.855 6 Y N 0.771 121.140 120.300 0.115 0.000 2.315 6 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 6 Y C 2.058 178.033 175.900 0.125 0.000 1.154 6 Y CA 1.545 59.703 58.100 0.096 0.000 1.229 6 Y CB -1.519 36.988 38.460 0.078 0.000 0.980 6 Y HN 0.365 nan 8.280 nan 0.000 0.540 7 G N 0.872 109.391 108.800 -0.468 0.000 2.443 7 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 7 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 7 G C 1.360 176.282 174.900 0.035 0.000 1.131 7 G CA 1.187 46.185 45.100 -0.170 0.000 0.775 7 G HN 0.418 nan 8.290 nan 0.000 0.547 8 I N 1.935 122.494 120.570 -0.019 0.000 2.113 8 I HA -0.050 4.120 4.170 0.000 0.000 0.238 8 I C 0.116 176.258 176.117 0.042 0.000 1.070 8 I CA 1.007 62.304 61.300 -0.006 0.000 1.332 8 I CB -0.912 37.073 38.000 -0.026 0.000 1.044 8 I HN 0.109 nan 8.210 nan 0.000 0.402 9 P HA -0.131 nan 4.420 nan 0.000 0.221 9 P C 2.070 179.426 177.300 0.093 0.000 1.150 9 P CA 1.081 64.225 63.100 0.074 0.000 0.800 9 P CB 0.023 31.770 31.700 0.078 0.000 0.787 10 L N 1.054 122.353 121.223 0.127 0.000 2.083 10 L HA -0.072 4.268 4.340 0.000 0.000 0.209 10 L C 2.217 179.151 176.870 0.108 0.000 1.083 10 L CA 1.603 56.528 54.840 0.141 0.000 0.752 10 L CB -1.291 40.903 42.059 0.226 0.000 0.899 10 L HN -0.071 nan 8.230 nan 0.000 0.433 11 I N -3.848 116.786 120.570 0.107 0.000 3.684 11 I HA 0.045 4.215 4.170 0.000 0.000 0.304 11 I C 0.598 176.759 176.117 0.073 0.000 1.278 11 I CA 0.211 61.567 61.300 0.094 0.000 1.272 11 I CB -0.338 37.733 38.000 0.117 0.000 1.029 11 I HN 0.219 nan 8.210 nan 0.000 0.458 12 K N 0.247 120.688 120.400 0.067 0.000 3.291 12 K HA -0.206 4.114 4.320 0.000 0.000 0.290 12 K C 1.189 177.819 176.600 0.051 0.000 1.235 12 K CA 0.519 56.840 56.287 0.056 0.000 0.848 12 K CB -2.056 30.477 32.500 0.054 0.000 1.295 12 K HN 0.604 nan 8.250 nan 0.000 0.497 13 A N 1.760 124.608 122.820 0.047 0.000 1.972 13 A HA -0.226 4.094 4.320 0.000 0.000 0.219 13 A C 1.961 179.566 177.584 0.035 0.000 1.169 13 A CA 1.996 54.055 52.037 0.038 0.000 0.635 13 A CB -0.289 18.722 19.000 0.019 0.000 0.810 13 A HN 0.586 nan 8.150 nan 0.000 0.446 14 D N 0.343 120.762 120.400 0.032 0.000 2.149 14 D HA -0.205 4.435 4.640 0.000 0.000 0.198 14 D C 1.522 177.841 176.300 0.032 0.000 0.990 14 D CA 1.460 55.476 54.000 0.027 0.000 0.839 14 D CB -0.429 40.387 40.800 0.027 0.000 0.948 14 D HN 0.362 nan 8.370 nan 0.000 0.460 15 K N 0.421 120.845 120.400 0.040 0.000 2.057 15 K HA -0.013 4.307 4.320 0.000 0.000 0.206 15 K C 2.435 179.069 176.600 0.058 0.000 1.050 15 K CA 0.669 56.983 56.287 0.044 0.000 0.935 15 K CB -0.391 32.137 32.500 0.047 0.000 0.715 15 K HN 0.175 nan 8.250 nan 0.000 0.439 16 V N 1.978 121.934 119.914 0.070 0.000 2.358 16 V HA -0.223 3.897 4.120 0.000 0.000 0.246 16 V C 2.377 178.537 176.094 0.109 0.000 1.047 16 V CA 1.561 63.928 62.300 0.111 0.000 1.035 16 V CB -0.526 31.357 31.823 0.100 0.000 0.658 16 V HN 0.346 nan 8.190 nan 0.000 0.452 17 Q N -0.090 119.746 119.800 0.060 0.000 2.170 17 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 17 Q C 2.371 178.364 176.000 -0.011 0.000 0.976 17 Q CA 1.694 57.512 55.803 0.024 0.000 0.858 17 Q CB -0.372 28.374 28.738 0.013 0.000 0.907 17 Q HN 0.688 nan 8.270 nan 0.000 0.433 18 A N 0.820 123.640 122.820 0.001 0.000 2.015 18 A HA -0.190 4.130 4.320 0.000 0.000 0.219 18 A C 1.805 179.366 177.584 -0.039 0.000 1.163 18 A CA 1.002 53.030 52.037 -0.015 0.000 0.646 18 A CB -0.235 18.767 19.000 0.003 0.000 0.806 18 A HN 0.337 nan 8.150 nan 0.000 0.448 19 Q N -1.595 118.195 119.800 -0.018 0.000 2.437 19 Q HA 0.162 4.502 4.340 0.000 0.000 0.210 19 Q C 1.322 177.099 176.000 -0.372 0.000 0.972 19 Q CA 0.628 56.394 55.803 -0.061 0.000 0.903 19 Q CB -0.062 28.775 28.738 0.166 0.000 0.967 19 Q HN 0.877 nan 8.270 nan 0.000 0.486 20 G N -0.164 108.432 108.800 -0.340 0.000 2.201 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 20 G C -0.258 174.363 174.900 -0.465 0.000 0.994 20 G CA -0.518 44.313 45.100 -0.447 0.000 0.644 20 G HN 0.227 nan 8.290 nan 0.000 0.508 21 F N 1.520 121.455 119.950 -0.025 0.000 2.413 21 F HA 0.618 5.145 4.527 0.000 0.000 0.359 21 F C 1.257 177.044 175.800 -0.022 0.000 1.122 21 F CA -0.289 57.692 58.000 -0.032 0.000 1.160 21 F CB 1.507 40.473 39.000 -0.057 0.000 1.146 21 F HN -0.036 nan 8.300 nan 0.000 0.514 22 K N 1.314 121.787 120.400 0.122 0.000 2.520 22 K HA 0.330 4.650 4.320 0.000 0.000 0.206 22 K C 1.040 177.677 176.600 0.062 0.000 1.122 22 K CA 0.195 56.520 56.287 0.063 0.000 1.045 22 K CB 1.228 33.740 32.500 0.020 0.000 0.932 22 K HN 0.855 nan 8.250 nan 0.000 0.571 23 G N 1.504 110.356 108.800 0.085 0.000 2.157 23 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 23 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 23 G C 0.268 175.209 174.900 0.068 0.000 0.982 23 G CA -0.096 45.046 45.100 0.070 0.000 0.650 23 G HN 0.426 nan 8.290 nan 0.000 0.527 24 A N 0.259 123.121 122.820 0.069 0.000 2.565 24 A HA 0.449 4.769 4.320 0.000 0.000 0.237 24 A C 1.451 179.075 177.584 0.066 0.000 1.053 24 A CA 1.317 53.390 52.037 0.060 0.000 0.755 24 A CB -0.079 18.952 19.000 0.051 0.000 0.980 24 A HN 1.393 nan 8.150 nan 0.000 0.506 25 N N -0.797 117.941 118.700 0.064 0.000 2.713 25 N HA -0.155 4.585 4.740 0.000 0.000 0.251 25 N C -0.330 175.224 175.510 0.073 0.000 1.117 25 N CA 1.327 54.418 53.050 0.069 0.000 0.770 25 N CB -1.709 36.811 38.487 0.056 0.000 1.137 25 N HN 0.505 nan 8.380 nan 0.000 0.566 26 V N 0.516 120.478 119.914 0.079 0.000 2.407 26 V HA 0.259 4.379 4.120 0.000 0.000 0.278 26 V C 0.559 176.722 176.094 0.116 0.000 1.037 26 V CA -0.517 61.830 62.300 0.078 0.000 0.900 26 V CB 1.761 33.624 31.823 0.067 0.000 0.983 26 V HN -0.022 nan 8.190 nan 0.000 0.459 27 K N 3.896 124.364 120.400 0.114 0.000 2.264 27 K HA 0.563 4.883 4.320 0.000 0.000 0.277 27 K C -0.844 175.842 176.600 0.144 0.000 1.067 27 K CA -0.138 56.254 56.287 0.175 0.000 0.900 27 K CB 1.475 33.989 32.500 0.024 0.000 1.124 27 K HN 0.479 nan 8.250 nan 0.000 0.469 28 V N 2.447 122.500 119.914 0.233 0.000 2.384 28 V HA 0.613 4.733 4.120 0.000 0.000 0.287 28 V C -0.302 175.947 176.094 0.258 0.000 1.020 28 V CA -1.194 61.218 62.300 0.186 0.000 0.850 28 V CB 1.549 33.458 31.823 0.143 0.000 0.987 28 V HN 0.799 nan 8.190 nan 0.000 0.436 29 A N 4.741 127.686 122.820 0.209 0.000 2.274 29 A HA 0.729 5.049 4.320 0.000 0.000 0.309 29 A C -0.426 177.264 177.584 0.178 0.000 1.226 29 A CA -0.441 51.742 52.037 0.243 0.000 0.853 29 A CB 1.001 20.155 19.000 0.256 0.000 1.146 29 A HN 0.681 nan 8.150 nan 0.000 0.518 30 V N 4.576 124.587 119.914 0.162 0.000 2.320 30 V HA 0.155 4.275 4.120 0.000 0.000 0.265 30 V C -0.490 175.678 176.094 0.123 0.000 1.048 30 V CA -0.193 62.183 62.300 0.126 0.000 0.865 30 V CB 0.522 32.405 31.823 0.100 0.000 1.043 30 V HN 0.699 nan 8.190 nan 0.000 0.474 31 L N 5.988 127.287 121.223 0.126 0.000 2.312 31 L HA 0.518 4.858 4.340 0.000 0.000 0.287 31 L C 0.292 177.235 176.870 0.121 0.000 1.091 31 L CA 1.006 55.919 54.840 0.122 0.000 0.846 31 L CB -0.064 42.069 42.059 0.123 0.000 1.219 31 L HN 0.687 nan 8.230 nan 0.000 0.439 32 D N -0.244 120.225 120.400 0.114 0.000 3.734 32 D HA 0.094 4.734 4.640 0.000 0.000 0.350 32 D C 0.351 176.708 176.300 0.096 0.000 1.511 32 D CA 0.294 54.370 54.000 0.128 0.000 0.956 32 D CB 1.423 42.327 40.800 0.173 0.000 1.470 32 D HN 0.284 nan 8.370 nan 0.000 0.598 33 T N -0.552 114.063 114.554 0.102 0.000 3.317 33 T HA 0.496 4.846 4.350 0.000 0.000 0.250 33 T C 0.961 175.682 174.700 0.035 0.000 1.106 33 T CA 0.905 63.040 62.100 0.058 0.000 0.986 33 T CB -0.458 68.444 68.868 0.058 0.000 1.010 33 T HN 0.848 nan 8.240 nan 0.000 0.560 34 G N 0.843 109.669 108.800 0.044 0.000 2.685 34 G HA2 0.011 3.971 3.960 0.000 0.000 0.387 34 G HA3 0.011 3.971 3.960 0.000 0.000 0.387 34 G C -1.005 173.906 174.900 0.018 0.000 1.324 34 G CA -0.569 44.547 45.100 0.026 0.000 0.878 34 G HN 0.633 nan 8.290 nan 0.000 0.527 35 I N -0.154 120.416 120.570 -0.000 0.000 2.619 35 I HA 0.323 4.493 4.170 0.000 0.000 0.292 35 I C 0.363 176.450 176.117 -0.051 0.000 1.100 35 I CA -0.678 60.610 61.300 -0.020 0.000 1.043 35 I CB 2.231 40.231 38.000 0.000 0.000 1.239 35 I HN 0.634 nan 8.210 nan 0.000 0.420 36 Q N 4.567 124.331 119.800 -0.060 0.000 2.513 36 Q HA 0.192 4.532 4.340 0.000 0.000 0.227 36 Q C 0.844 176.825 176.000 -0.032 0.000 1.257 36 Q CA -0.053 55.715 55.803 -0.058 0.000 0.915 36 Q CB 0.956 29.663 28.738 -0.052 0.000 1.507 36 Q HN 0.915 nan 8.270 nan 0.000 0.543 37 A N 2.613 125.397 122.820 -0.059 0.000 2.019 37 A HA -0.174 4.146 4.320 0.000 0.000 0.219 37 A C 1.952 179.521 177.584 -0.026 0.000 1.164 37 A CA 1.752 53.762 52.037 -0.046 0.000 0.644 37 A CB -0.229 18.724 19.000 -0.078 0.000 0.805 37 A HN 0.774 nan 8.150 nan 0.000 0.449 38 S N -0.980 114.698 115.700 -0.037 0.000 2.607 38 S HA -0.053 4.417 4.470 0.000 0.000 0.224 38 S C 0.832 175.424 174.600 -0.012 0.000 0.969 38 S CA -0.061 58.119 58.200 -0.034 0.000 0.927 38 S CB -0.629 62.535 63.200 -0.060 0.000 0.772 38 S HN 0.610 nan 8.310 nan 0.000 0.533 39 H N 3.869 122.886 119.070 -0.088 0.000 3.034 39 H HA 0.137 4.693 4.556 0.000 0.000 0.324 39 H C -1.832 173.458 175.328 -0.062 0.000 1.015 39 H CA -1.244 54.745 56.048 -0.098 0.000 1.429 39 H CB 1.123 30.807 29.762 -0.130 0.000 1.429 39 H HN 0.074 nan 8.280 nan 0.000 0.585 40 P HA -0.098 nan 4.420 nan 0.000 0.221 40 P C 0.637 178.053 177.300 0.193 0.000 1.145 40 P CA 1.143 64.326 63.100 0.137 0.000 0.795 40 P CB 0.389 32.136 31.700 0.078 0.000 0.775 41 D N -1.272 119.332 120.400 0.339 0.000 2.342 41 D HA 0.195 4.835 4.640 0.000 0.000 0.221 41 D C -0.066 176.208 176.300 -0.044 0.000 1.101 41 D CA 0.160 54.225 54.000 0.108 0.000 0.837 41 D CB -0.134 40.749 40.800 0.138 0.000 0.938 41 D HN 0.093 nan 8.370 nan 0.000 0.508 42 L N 0.254 121.459 121.223 -0.029 0.000 2.422 42 L HA 0.426 4.766 4.340 0.000 0.000 0.264 42 L C -0.549 176.307 176.870 -0.023 0.000 0.984 42 L CA -1.033 53.770 54.840 -0.061 0.000 0.819 42 L CB 2.075 44.069 42.059 -0.108 0.000 1.330 42 L HN -0.301 nan 8.230 nan 0.000 0.410 43 N N 1.919 120.600 118.700 -0.031 0.000 2.626 43 N HA 0.365 5.105 4.740 0.000 0.000 0.249 43 N C -1.331 174.147 175.510 -0.054 0.000 1.021 43 N CA -0.305 52.726 53.050 -0.032 0.000 0.886 43 N CB 1.410 39.880 38.487 -0.027 0.000 1.149 43 N HN 0.249 nan 8.380 nan 0.000 0.517 44 V N 3.636 123.520 119.914 -0.049 0.000 2.406 44 V HA 0.174 4.294 4.120 0.000 0.000 0.272 44 V C 1.141 177.183 176.094 -0.087 0.000 1.043 44 V CA -0.433 61.829 62.300 -0.064 0.000 0.915 44 V CB 1.298 33.121 31.823 -0.001 0.000 0.988 44 V HN 0.471 nan 8.190 nan 0.000 0.466 45 V N 3.996 123.770 119.914 -0.232 0.000 3.471 45 V HA 0.477 4.597 4.120 0.000 0.000 0.258 45 V C 1.084 177.054 176.094 -0.206 0.000 1.192 45 V CA 1.368 63.522 62.300 -0.242 0.000 1.116 45 V CB 0.048 31.673 31.823 -0.331 0.000 0.792 45 V HN 1.046 nan 8.190 nan 0.000 0.459 46 G N -1.812 106.840 108.800 -0.246 0.000 2.348 46 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 46 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 46 G C -0.432 174.402 174.900 -0.110 0.000 1.258 46 G CA 0.391 45.480 45.100 -0.018 0.000 0.868 46 G HN 0.832 nan 8.290 nan 0.000 0.488 47 G N -1.904 106.700 108.800 -0.328 0.000 2.340 47 G HA2 0.681 4.641 3.960 0.000 0.000 0.282 47 G HA3 0.681 4.641 3.960 0.000 0.000 0.282 47 G C -0.756 173.305 174.900 -1.399 0.000 1.312 47 G CA 0.987 45.575 45.100 -0.853 0.000 0.942 47 G HN 2.553 nan 8.290 nan 0.000 0.495 48 A N -1.370 120.680 122.820 -1.283 0.000 2.605 48 A HA 0.949 5.269 4.320 0.000 0.000 0.294 48 A C -0.526 176.631 177.584 -0.713 0.000 1.062 48 A CA 0.656 52.059 52.037 -1.057 0.000 0.682 48 A CB 1.336 19.406 19.000 -1.550 0.000 1.278 48 A HN 2.192 nan 8.150 nan 0.000 0.410 49 S N -0.146 115.171 115.700 -0.637 0.000 2.473 49 S HA 0.744 5.214 4.470 0.000 0.000 0.307 49 S C -1.064 173.086 174.600 -0.751 0.000 1.094 49 S CA -0.351 57.576 58.200 -0.455 0.000 1.070 49 S CB 0.195 63.290 63.200 -0.175 0.000 1.019 49 S HN 0.658 nan 8.310 nan 0.000 0.480 50 F N 3.332 123.250 119.950 -0.054 0.000 2.735 50 F HA 0.384 4.911 4.527 -0.000 0.000 0.304 50 F C -0.132 175.661 175.800 -0.012 0.000 1.119 50 F CA -0.342 57.642 58.000 -0.025 0.000 1.280 50 F CB 0.896 39.886 39.000 -0.018 0.000 0.994 50 F HN 0.256 nan 8.300 nan 0.000 0.520 51 V N 1.198 121.151 119.914 0.065 0.000 2.357 51 V HA 0.673 4.793 4.120 0.000 0.000 0.284 51 V C 0.386 176.484 176.094 0.007 0.000 1.018 51 V CA -1.370 60.955 62.300 0.040 0.000 0.841 51 V CB 1.046 32.884 31.823 0.024 0.000 0.991 51 V HN 0.233 nan 8.190 nan 0.000 0.437 52 A N 3.742 126.571 122.820 0.015 0.000 2.477 52 A HA 0.542 4.863 4.320 0.000 0.000 0.246 52 A C 1.488 179.067 177.584 -0.009 0.000 1.078 52 A CA 0.674 52.713 52.037 0.003 0.000 0.770 52 A CB -0.190 18.817 19.000 0.011 0.000 1.011 52 A HN 2.206 nan 8.150 nan 0.000 0.494 53 G N 1.206 109.997 108.800 -0.016 0.000 2.162 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 53 G C -0.066 174.816 174.900 -0.030 0.000 0.976 53 G CA 0.690 45.777 45.100 -0.021 0.000 0.655 53 G HN 0.892 nan 8.290 nan 0.000 0.533 54 E N -0.109 120.070 120.200 -0.035 0.000 2.256 54 E HA 0.636 4.986 4.350 0.000 0.000 0.268 54 E C 0.401 176.965 176.600 -0.059 0.000 0.877 54 E CA -0.203 56.170 56.400 -0.045 0.000 0.757 54 E CB 1.895 31.573 29.700 -0.035 0.000 1.183 54 E HN 0.513 nan 8.360 nan 0.000 0.418 58 N N 2.456 120.761 118.700 -0.658 0.000 2.276 58 N HA 0.190 4.930 4.740 0.000 0.000 0.212 58 N C -0.142 175.214 175.510 -0.256 0.000 1.127 58 N CA 0.849 53.607 53.050 -0.486 0.000 0.834 58 N CB 0.159 38.209 38.487 -0.729 0.000 1.014 58 N HN 0.557 nan 8.380 nan 0.000 0.491 59 T N -3.173 111.267 114.554 -0.191 0.000 2.924 59 T HA 0.477 4.827 4.350 0.000 0.000 0.291 59 T C -1.432 173.213 174.700 -0.092 0.000 1.045 59 T CA -0.807 61.215 62.100 -0.129 0.000 1.015 59 T CB 2.398 71.193 68.868 -0.122 0.000 1.103 59 T HN -0.057 nan 8.240 nan 0.000 0.496 60 D N -0.096 120.250 120.400 -0.089 0.000 2.336 60 D HA 0.409 5.049 4.640 0.000 0.000 0.248 60 D C 1.037 177.279 176.300 -0.097 0.000 1.326 60 D CA -0.469 53.482 54.000 -0.081 0.000 0.973 60 D CB 0.825 41.572 40.800 -0.089 0.000 1.255 60 D HN 0.783 nan 8.370 nan 0.000 0.558 61 G N 2.858 111.614 108.800 -0.072 0.000 2.744 61 G HA2 -0.183 3.777 3.960 0.000 0.000 0.211 61 G HA3 -0.183 3.777 3.960 0.000 0.000 0.211 61 G C 1.122 175.986 174.900 -0.060 0.000 1.143 61 G CA 0.002 45.062 45.100 -0.066 0.000 0.788 61 G HN 0.469 nan 8.290 nan 0.000 0.534 62 N N 0.077 118.742 118.700 -0.058 0.000 2.420 62 N HA 0.117 4.857 4.740 0.000 0.000 0.185 62 N C 1.828 177.287 175.510 -0.085 0.000 1.033 62 N CA 1.633 54.667 53.050 -0.027 0.000 0.879 62 N CB 0.408 38.907 38.487 0.020 0.000 1.071 62 N HN 0.301 nan 8.380 nan 0.000 0.437 63 G N 0.259 108.952 108.800 -0.177 0.000 2.307 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.210 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.210 63 G C 0.942 175.812 174.900 -0.050 0.000 1.005 63 G CA 0.467 45.278 45.100 -0.481 0.000 0.634 63 G HN 0.555 nan 8.290 nan 0.000 0.496 64 H N 1.320 120.420 119.070 0.050 0.000 2.290 64 H HA -0.102 4.454 4.556 0.000 0.000 0.298 64 H C 2.739 178.119 175.328 0.088 0.000 1.087 64 H CA 2.836 58.948 56.048 0.106 0.000 1.291 64 H CB -0.611 29.182 29.762 0.052 0.000 1.369 64 H HN 0.446 nan 8.280 nan 0.000 0.492 65 G N -0.787 108.091 108.800 0.130 0.000 2.432 65 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 65 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 65 G C 1.772 176.676 174.900 0.007 0.000 1.135 65 G CA 1.149 46.293 45.100 0.072 0.000 0.767 65 G HN 0.418 nan 8.290 nan 0.000 0.550 66 T N -0.274 114.269 114.554 -0.019 0.000 2.821 66 T HA -0.093 4.257 4.350 0.000 0.000 0.267 66 T C 2.059 176.745 174.700 -0.024 0.000 1.046 66 T CA 1.185 63.253 62.100 -0.054 0.000 1.139 66 T CB -0.311 68.489 68.868 -0.112 0.000 0.871 66 T HN 0.342 nan 8.240 nan 0.000 0.454 67 H N 1.001 120.039 119.070 -0.054 0.000 2.293 67 H HA -0.004 4.552 4.556 0.000 0.000 0.300 67 H C 2.302 177.577 175.328 -0.088 0.000 1.082 67 H CA 1.305 57.337 56.048 -0.026 0.000 1.308 67 H CB -0.585 29.201 29.762 0.040 0.000 1.375 67 H HN 0.136 nan 8.280 nan 0.000 0.495 68 V N 1.334 121.283 119.914 0.059 0.000 2.287 68 V HA -0.297 3.823 4.120 0.000 0.000 0.248 68 V C 3.023 179.127 176.094 0.017 0.000 1.053 68 V CA 1.872 64.172 62.300 -0.000 0.000 1.027 68 V CB -1.293 30.478 31.823 -0.087 0.000 0.646 68 V HN 0.594 nan 8.190 nan 0.000 0.447 69 A N 0.278 123.097 122.820 -0.001 0.000 1.933 69 A HA -0.098 4.222 4.320 0.000 0.000 0.218 69 A C 2.380 179.936 177.584 -0.048 0.000 1.175 69 A CA 1.935 53.964 52.037 -0.014 0.000 0.628 69 A CB -1.109 17.878 19.000 -0.022 0.000 0.814 69 A HN 0.558 nan 8.150 nan 0.000 0.444 70 G N -1.578 107.173 108.800 -0.081 0.000 2.448 70 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 70 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 70 G C 1.491 176.329 174.900 -0.103 0.000 1.135 70 G CA 1.472 46.498 45.100 -0.124 0.000 0.784 70 G HN 0.422 nan 8.290 nan 0.000 0.543 71 T N 0.840 115.351 114.554 -0.071 0.000 2.821 71 T HA -0.090 4.260 4.350 0.000 0.000 0.267 71 T C 2.588 177.205 174.700 -0.138 0.000 1.046 71 T CA 1.202 63.229 62.100 -0.122 0.000 1.139 71 T CB -0.124 68.708 68.868 -0.060 0.000 0.871 71 T HN 0.082 nan 8.240 nan 0.000 0.454 72 V N 0.794 120.668 119.914 -0.067 0.000 2.307 72 V HA 0.067 4.187 4.120 0.000 0.000 0.245 72 V C 2.076 178.145 176.094 -0.042 0.000 1.045 72 V CA 1.693 63.969 62.300 -0.040 0.000 1.024 72 V CB -0.508 31.319 31.823 0.006 0.000 0.651 72 V HN 0.539 nan 8.190 nan 0.000 0.449 73 A N -1.321 121.471 122.820 -0.046 0.000 2.596 73 A HA 0.700 5.020 4.320 0.000 0.000 0.276 73 A C 0.731 178.284 177.584 -0.051 0.000 0.962 73 A CA 0.388 52.404 52.037 -0.035 0.000 1.010 73 A CB -0.140 18.851 19.000 -0.016 0.000 1.220 73 A HN 0.476 nan 8.150 nan 0.000 0.549 74 A N 0.645 123.422 122.820 -0.072 0.000 2.540 74 A HA 0.477 4.797 4.320 0.000 0.000 0.239 74 A C 0.362 177.920 177.584 -0.043 0.000 1.061 74 A CA 0.215 52.207 52.037 -0.075 0.000 0.758 74 A CB -0.231 18.718 19.000 -0.084 0.000 0.991 74 A HN 0.583 nan 8.150 nan 0.000 0.502 75 L N 1.552 122.758 121.223 -0.028 0.000 2.439 75 L HA 0.120 4.460 4.340 0.000 0.000 0.269 75 L C 0.425 177.290 176.870 -0.007 0.000 1.179 75 L CA -0.319 54.514 54.840 -0.012 0.000 0.828 75 L CB 0.387 42.446 42.059 0.000 0.000 1.106 75 L HN 0.699 nan 8.230 nan 0.000 0.467 76 D N 2.655 123.050 120.400 -0.007 0.000 2.393 76 D HA 0.214 4.854 4.640 0.000 0.000 0.232 76 D C -0.529 175.770 176.300 -0.002 0.000 1.192 76 D CA -0.089 53.906 54.000 -0.007 0.000 0.882 76 D CB 0.170 40.964 40.800 -0.010 0.000 1.038 76 D HN 0.631 nan 8.370 nan 0.000 0.499 77 N N 0.345 119.046 118.700 0.001 0.000 3.588 77 N HA 0.158 4.898 4.740 0.000 0.000 0.340 77 N C -0.179 175.333 175.510 0.004 0.000 1.609 77 N CA -0.626 52.428 53.050 0.006 0.000 0.811 77 N CB 0.291 38.787 38.487 0.014 0.000 2.184 77 N HN -0.063 nan 8.380 nan 0.000 0.577 78 T N -1.197 113.362 114.554 0.008 0.000 3.244 78 T HA 0.319 4.669 4.350 0.000 0.000 0.254 78 T C -0.589 174.115 174.700 0.006 0.000 1.024 78 T CA 0.142 62.245 62.100 0.005 0.000 0.920 78 T CB -0.789 68.083 68.868 0.006 0.000 1.042 78 T HN 0.594 nan 8.240 nan 0.000 0.572 79 T N -1.117 113.443 114.554 0.011 0.000 2.864 79 T HA 0.600 4.950 4.350 0.000 0.000 0.299 79 T C 0.642 175.329 174.700 -0.021 0.000 1.166 79 T CA 0.519 62.627 62.100 0.014 0.000 1.007 79 T CB 1.090 69.999 68.868 0.067 0.000 1.219 79 T HN 0.480 nan 8.240 nan 0.000 0.506 80 G N 1.342 110.062 108.800 -0.134 0.000 2.611 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.301 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.301 80 G C 0.309 175.004 174.900 -0.341 0.000 1.233 80 G CA 0.977 45.801 45.100 -0.459 0.000 0.993 80 G HN 1.768 nan 8.290 nan 0.000 0.553 81 V N -2.682 117.110 119.914 -0.204 0.000 3.285 81 V HA 0.937 5.057 4.120 0.000 0.000 0.302 81 V C -0.178 175.881 176.094 -0.059 0.000 1.247 81 V CA -0.211 62.013 62.300 -0.126 0.000 1.035 81 V CB 1.635 33.355 31.823 -0.172 0.000 1.223 81 V HN 1.826 nan 8.190 nan 0.000 0.475 82 L N 0.940 122.132 121.223 -0.052 0.000 2.438 82 L HA 0.899 5.239 4.340 0.000 0.000 0.270 82 L C 0.235 177.067 176.870 -0.063 0.000 0.972 82 L CA 0.330 55.144 54.840 -0.044 0.000 0.831 82 L CB 1.223 43.266 42.059 -0.027 0.000 1.273 82 L HN 1.135 nan 8.230 nan 0.000 0.405 83 G N 2.807 111.569 108.800 -0.064 0.000 2.572 83 G HA2 0.398 4.358 3.960 0.000 0.000 0.261 83 G HA3 0.398 4.358 3.960 0.000 0.000 0.261 83 G C 0.781 175.636 174.900 -0.076 0.000 1.197 83 G CA -0.173 44.878 45.100 -0.082 0.000 0.870 83 G HN 0.578 nan 8.290 nan 0.000 0.548 84 V N 0.968 120.820 119.914 -0.103 0.000 2.407 84 V HA 0.003 4.123 4.120 0.000 0.000 0.248 84 V C 1.954 178.033 176.094 -0.025 0.000 1.055 84 V CA 2.306 64.561 62.300 -0.075 0.000 1.049 84 V CB -0.451 31.312 31.823 -0.100 0.000 0.662 84 V HN 0.879 nan 8.190 nan 0.000 0.455 85 A N -0.102 122.708 122.820 -0.018 0.000 3.159 85 A HA 0.544 4.864 4.320 0.000 0.000 0.330 85 A C -1.582 176.004 177.584 0.005 0.000 1.032 85 A CA -0.847 51.195 52.037 0.008 0.000 0.841 85 A CB 0.462 19.476 19.000 0.023 0.000 1.093 85 A HN 0.295 nan 8.150 nan 0.000 0.478 86 P HA -0.044 nan 4.420 nan 0.000 0.230 86 P C 0.881 178.181 177.300 0.000 0.000 1.158 86 P CA 1.079 64.174 63.100 -0.008 0.000 0.769 86 P CB 0.352 32.044 31.700 -0.012 0.000 0.807 87 S N -0.766 114.941 115.700 0.011 0.000 2.577 87 S HA 0.108 4.578 4.470 0.000 0.000 0.219 87 S C 0.831 175.448 174.600 0.029 0.000 0.962 87 S CA -0.337 57.873 58.200 0.017 0.000 0.921 87 S CB -0.325 62.887 63.200 0.020 0.000 0.789 87 S HN -0.062 nan 8.310 nan 0.000 0.497 88 V N 2.864 122.798 119.914 0.034 0.000 2.901 88 V HA 0.013 4.133 4.120 0.000 0.000 0.307 88 V C 0.494 176.618 176.094 0.051 0.000 1.084 88 V CA 0.306 62.638 62.300 0.054 0.000 1.184 88 V CB 1.078 32.935 31.823 0.058 0.000 0.941 88 V HN 0.302 nan 8.190 nan 0.000 0.493 89 S N 5.665 121.419 115.700 0.090 0.000 2.405 89 S HA 0.330 4.800 4.470 0.000 0.000 0.291 89 S C -0.393 174.270 174.600 0.105 0.000 1.137 89 S CA -0.294 57.957 58.200 0.084 0.000 1.061 89 S CB 0.301 63.624 63.200 0.204 0.000 1.001 89 S HN 0.482 nan 8.310 nan 0.000 0.507 90 L N 5.362 126.538 121.223 -0.078 0.000 2.282 90 L HA 0.561 4.901 4.340 0.000 0.000 0.288 90 L C -1.568 175.181 176.870 -0.201 0.000 1.033 90 L CA -0.358 54.471 54.840 -0.018 0.000 0.807 90 L CB 0.309 42.354 42.059 -0.023 0.000 1.209 90 L HN 0.514 nan 8.230 nan 0.000 0.423 91 Y N 3.830 124.187 120.300 0.096 0.000 2.350 91 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 91 Y C 0.243 176.182 175.900 0.065 0.000 0.961 91 Y CA -0.799 57.363 58.100 0.102 0.000 1.100 91 Y CB 1.954 40.530 38.460 0.193 0.000 1.179 91 Y HN 0.725 nan 8.280 nan 0.000 0.454 92 A N 3.426 126.336 122.820 0.150 0.000 2.260 92 A HA 0.629 4.949 4.320 0.000 0.000 0.312 92 A C -0.980 176.603 177.584 -0.002 0.000 1.321 92 A CA -0.548 51.560 52.037 0.118 0.000 0.928 92 A CB -0.160 18.954 19.000 0.191 0.000 1.158 92 A HN 0.537 nan 8.150 nan 0.000 0.542 93 V N 4.092 124.001 119.914 -0.008 0.000 2.294 93 V HA 0.224 4.344 4.120 0.000 0.000 0.272 93 V C 0.419 176.531 176.094 0.030 0.000 1.027 93 V CA -0.558 61.688 62.300 -0.089 0.000 0.823 93 V CB 0.940 32.755 31.823 -0.013 0.000 1.030 93 V HN 0.872 nan 8.190 nan 0.000 0.457 94 K N 4.014 124.421 120.400 0.010 0.000 2.262 94 K HA 0.310 4.630 4.320 0.000 0.000 0.288 94 K C 0.637 177.310 176.600 0.122 0.000 1.090 94 K CA -0.186 56.133 56.287 0.053 0.000 0.918 94 K CB 0.939 33.450 32.500 0.019 0.000 1.139 94 K HN 0.641 nan 8.250 nan 0.000 0.462 95 V N 2.462 122.451 119.914 0.125 0.000 3.605 95 V HA 0.305 4.425 4.120 0.000 0.000 0.284 95 V C 0.005 176.146 176.094 0.078 0.000 1.386 95 V CA -0.316 62.063 62.300 0.133 0.000 1.053 95 V CB -0.262 31.632 31.823 0.119 0.000 0.857 95 V HN 0.464 nan 8.190 nan 0.000 0.436 96 L N 2.486 123.742 121.223 0.056 0.000 2.354 96 L HA 0.593 4.933 4.340 0.000 0.000 0.269 96 L C -0.051 176.829 176.870 0.016 0.000 1.005 96 L CA -0.757 54.097 54.840 0.023 0.000 0.819 96 L CB 1.981 44.043 42.059 0.005 0.000 1.311 96 L HN 0.352 nan 8.230 nan 0.000 0.423 97 N N -0.286 118.415 118.700 0.001 0.000 2.374 97 N HA 0.048 4.788 4.740 0.000 0.000 0.284 97 N C 0.850 176.354 175.510 -0.010 0.000 1.280 97 N CA -0.123 52.925 53.050 -0.004 0.000 0.963 97 N CB 0.213 38.695 38.487 -0.008 0.000 1.141 97 N HN 0.591 nan 8.380 nan 0.000 0.565 98 S N -1.912 113.780 115.700 -0.014 0.000 2.474 98 S HA -0.072 4.398 4.470 0.000 0.000 0.235 98 S C 1.159 175.752 174.600 -0.012 0.000 0.997 98 S CA 0.578 58.769 58.200 -0.015 0.000 0.949 98 S CB -0.718 62.469 63.200 -0.021 0.000 0.766 98 S HN 0.507 nan 8.310 nan 0.000 0.517 99 S N 0.817 116.508 115.700 -0.016 0.000 2.603 99 S HA 0.406 4.876 4.470 0.000 0.000 0.220 99 S C 1.334 175.915 174.600 -0.031 0.000 0.967 99 S CA 0.352 58.541 58.200 -0.018 0.000 0.920 99 S CB -0.330 62.858 63.200 -0.020 0.000 0.773 99 S HN 1.083 nan 8.310 nan 0.000 0.529 100 G N 2.224 111.002 108.800 -0.037 0.000 2.198 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 100 G C 0.050 174.903 174.900 -0.079 0.000 1.042 100 G CA 0.356 45.413 45.100 -0.072 0.000 0.791 100 G HN 0.860 nan 8.290 nan 0.000 0.502 101 S N -1.436 114.232 115.700 -0.054 0.000 2.599 101 S HA 1.001 5.471 4.470 0.000 0.000 0.287 101 S C -0.039 174.534 174.600 -0.045 0.000 1.105 101 S CA 0.182 58.348 58.200 -0.057 0.000 0.899 101 S CB 2.994 66.161 63.200 -0.054 0.000 1.100 101 S HN 1.974 nan 8.310 nan 0.000 0.482 102 G N 0.462 109.226 108.800 -0.060 0.000 2.601 102 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 102 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 102 G C -0.912 173.931 174.900 -0.096 0.000 1.456 102 G CA -0.305 44.767 45.100 -0.047 0.000 0.804 102 G HN 1.388 nan 8.290 nan 0.000 0.499 103 S N -0.557 115.104 115.700 -0.065 0.000 2.616 103 S HA 0.431 4.901 4.470 0.000 0.000 0.277 103 S C 0.722 175.306 174.600 -0.027 0.000 1.234 103 S CA -0.563 57.579 58.200 -0.097 0.000 1.028 103 S CB 1.178 64.359 63.200 -0.033 0.000 0.988 103 S HN 0.467 nan 8.310 nan 0.000 0.522 104 Y N 1.772 122.074 120.300 0.003 0.000 2.256 104 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 104 Y C 3.098 178.991 175.900 -0.012 0.000 1.155 104 Y CA 1.167 59.269 58.100 0.003 0.000 1.203 104 Y CB -1.288 37.173 38.460 0.002 0.000 0.980 104 Y HN 0.908 nan 8.280 nan 0.000 0.530 105 S N -1.021 114.756 115.700 0.129 0.000 2.383 105 S HA -0.103 4.367 4.470 0.000 0.000 0.227 105 S C 2.432 177.031 174.600 -0.002 0.000 1.026 105 S CA 1.029 59.258 58.200 0.049 0.000 0.981 105 S CB -1.133 62.088 63.200 0.035 0.000 0.818 105 S HN 0.410 nan 8.310 nan 0.000 0.472 106 G N 1.802 110.613 108.800 0.018 0.000 2.408 106 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 106 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 106 G C 1.401 176.281 174.900 -0.032 0.000 1.150 106 G CA 0.857 45.958 45.100 0.002 0.000 0.776 106 G HN 0.572 nan 8.290 nan 0.000 0.542 107 I N 0.374 120.965 120.570 0.036 0.000 2.252 107 I HA -0.138 4.032 4.170 0.000 0.000 0.245 107 I C 2.746 178.860 176.117 -0.006 0.000 1.102 107 I CA 0.402 61.733 61.300 0.052 0.000 1.385 107 I CB -0.255 37.828 38.000 0.138 0.000 1.064 107 I HN 0.007 nan 8.210 nan 0.000 0.414 108 V N 0.150 120.054 119.914 -0.018 0.000 2.332 108 V HA -0.289 3.832 4.120 0.000 0.000 0.248 108 V C 2.552 178.559 176.094 -0.145 0.000 1.055 108 V CA 2.198 64.465 62.300 -0.056 0.000 1.038 108 V CB -0.592 31.207 31.823 -0.040 0.000 0.651 108 V HN 0.382 nan 8.190 nan 0.000 0.450 109 S N 0.426 115.955 115.700 -0.284 0.000 2.370 109 S HA -0.144 4.326 4.470 0.000 0.000 0.226 109 S C 2.044 176.208 174.600 -0.725 0.000 1.033 109 S CA 1.429 59.263 58.200 -0.610 0.000 1.011 109 S CB -0.653 61.939 63.200 -1.013 0.000 0.852 109 S HN 0.711 nan 8.310 nan 0.000 0.457 110 G N 1.324 109.828 108.800 -0.493 0.000 2.402 110 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 110 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 110 G C 1.335 176.299 174.900 0.106 0.000 1.162 110 G CA 0.517 45.574 45.100 -0.071 0.000 0.777 110 G HN 0.488 nan 8.290 nan 0.000 0.539 111 I N 0.473 121.065 120.570 0.036 0.000 2.252 111 I HA -0.116 4.054 4.170 0.000 0.000 0.245 111 I C 2.730 178.883 176.117 0.060 0.000 1.102 111 I CA 1.142 62.482 61.300 0.065 0.000 1.385 111 I CB -0.200 37.821 38.000 0.034 0.000 1.064 111 I HN 0.219 nan 8.210 nan 0.000 0.414 112 E N -0.166 120.045 120.200 0.018 0.000 2.072 112 E HA -0.271 4.079 4.350 0.000 0.000 0.191 112 E C 1.905 178.542 176.600 0.061 0.000 0.985 112 E CA 1.438 57.845 56.400 0.011 0.000 0.801 112 E CB -0.228 29.458 29.700 -0.023 0.000 0.750 112 E HN 0.539 nan 8.360 nan 0.000 0.452 113 W N 1.544 122.824 121.300 -0.033 0.000 2.335 113 W HA -0.246 4.414 4.660 0.000 0.000 0.311 113 W C 2.370 178.894 176.519 0.009 0.000 1.213 113 W CA 2.221 59.598 57.345 0.054 0.000 1.274 113 W CB -0.217 29.386 29.460 0.238 0.000 1.148 113 W HN 0.032 nan 8.180 nan 0.000 0.498 114 A N -0.412 122.591 122.820 0.304 0.000 1.902 114 A HA -0.178 4.142 4.320 0.000 0.000 0.217 114 A C 1.887 179.401 177.584 -0.117 0.000 1.181 114 A CA 2.386 54.499 52.037 0.128 0.000 0.623 114 A CB -1.370 17.761 19.000 0.218 0.000 0.818 114 A HN 0.317 nan 8.150 nan 0.000 0.443 115 T N -0.261 114.252 114.554 -0.068 0.000 2.674 115 T HA -0.123 4.227 4.350 0.000 0.000 0.265 115 T C 2.030 176.628 174.700 -0.171 0.000 1.039 115 T CA 2.006 64.050 62.100 -0.093 0.000 1.150 115 T CB -0.630 68.208 68.868 -0.050 0.000 0.864 115 T HN 0.524 nan 8.240 nan 0.000 0.427 116 T N 2.338 116.767 114.554 -0.208 0.000 2.788 116 T HA -0.063 4.287 4.350 0.000 0.000 0.268 116 T C 1.658 176.145 174.700 -0.356 0.000 1.044 116 T CA 0.831 62.784 62.100 -0.245 0.000 1.139 116 T CB -0.257 68.476 68.868 -0.224 0.000 0.867 116 T HN 0.381 nan 8.240 nan 0.000 0.454 117 N N 0.384 118.735 118.700 -0.583 0.000 2.383 117 N HA 0.128 4.868 4.740 0.000 0.000 0.192 117 N C 1.148 176.369 175.510 -0.481 0.000 1.141 117 N CA 0.511 53.146 53.050 -0.691 0.000 0.851 117 N CB 0.499 38.142 38.487 -1.407 0.000 0.976 117 N HN 0.526 nan 8.380 nan 0.000 0.465 118 G N 1.249 109.849 108.800 -0.333 0.000 2.149 118 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 118 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 118 G C 0.217 174.992 174.900 -0.209 0.000 1.018 118 G CA -0.278 44.688 45.100 -0.223 0.000 0.728 118 G HN 0.106 nan 8.290 nan 0.000 0.508 119 M N 0.695 120.157 119.600 -0.231 0.000 2.249 119 M HA 0.184 4.664 4.480 0.000 0.000 0.340 119 M C 1.108 177.370 176.300 -0.063 0.000 1.166 119 M CA 0.244 55.455 55.300 -0.149 0.000 1.115 119 M CB 0.236 32.785 32.600 -0.085 0.000 1.606 119 M HN 0.141 nan 8.290 nan 0.000 0.448 120 D N 1.320 121.708 120.400 -0.020 0.000 2.301 120 D HA 0.109 4.749 4.640 0.000 0.000 0.206 120 D C 0.064 176.387 176.300 0.039 0.000 0.979 120 D CA 0.895 54.901 54.000 0.010 0.000 0.874 120 D CB 0.722 41.535 40.800 0.023 0.000 0.968 120 D HN 0.307 nan 8.370 nan 0.000 0.510 121 V N 1.462 121.409 119.914 0.055 0.000 2.760 121 V HA 0.379 4.499 4.120 0.000 0.000 0.309 121 V C -0.421 175.726 176.094 0.088 0.000 1.077 121 V CA -0.752 61.593 62.300 0.075 0.000 0.910 121 V CB 2.947 34.817 31.823 0.079 0.000 1.008 121 V HN -0.118 nan 8.190 nan 0.000 0.424 122 I N 3.363 123.989 120.570 0.093 0.000 2.404 122 I HA 0.452 4.622 4.170 0.000 0.000 0.293 122 I C -0.389 175.788 176.117 0.099 0.000 0.992 122 I CA -0.383 60.980 61.300 0.104 0.000 1.149 122 I CB 1.923 39.985 38.000 0.102 0.000 1.315 122 I HN 0.705 nan 8.210 nan 0.000 0.446 123 N N 6.751 125.514 118.700 0.106 0.000 2.392 123 N HA 0.554 5.294 4.740 0.000 0.000 0.283 123 N C -1.222 174.352 175.510 0.107 0.000 1.003 123 N CA -0.475 52.634 53.050 0.099 0.000 0.892 123 N CB 1.256 39.800 38.487 0.096 0.000 1.193 123 N HN 0.500 nan 8.380 nan 0.000 0.487 124 M N 2.443 122.104 119.600 0.102 0.000 1.998 124 M HA 0.208 4.688 4.480 0.000 0.000 0.289 124 M C -0.631 175.734 176.300 0.109 0.000 0.886 124 M CA -0.389 54.976 55.300 0.108 0.000 0.853 124 M CB 1.318 33.980 32.600 0.103 0.000 1.462 124 M HN 0.434 nan 8.290 nan 0.000 0.375 125 S N 4.307 120.091 115.700 0.141 0.000 3.983 125 S HA 0.447 4.917 4.470 0.000 0.000 0.194 125 S C -0.522 174.168 174.600 0.150 0.000 1.464 125 S CA -0.447 57.859 58.200 0.175 0.000 1.021 125 S CB -0.900 62.454 63.200 0.256 0.000 1.424 125 S HN 0.567 nan 8.310 nan 0.000 0.473 126 L N -2.081 119.193 121.223 0.085 0.000 2.710 126 L HA 1.028 5.368 4.340 0.000 0.000 0.260 126 L C -0.562 176.345 176.870 0.061 0.000 0.993 126 L CA -0.695 54.172 54.840 0.044 0.000 0.877 126 L CB 1.009 43.097 42.059 0.048 0.000 1.461 126 L HN 0.147 nan 8.230 nan 0.000 0.413 127 G N -1.283 107.552 108.800 0.059 0.000 2.623 127 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 127 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 127 G C -1.413 173.561 174.900 0.123 0.000 1.437 127 G CA -0.280 44.874 45.100 0.091 0.000 0.798 127 G HN 1.163 nan 8.290 nan 0.000 0.488 128 G N -1.755 107.165 108.800 0.200 0.000 2.690 128 G HA2 0.698 4.658 3.960 0.000 0.000 0.293 128 G HA3 0.698 4.658 3.960 0.000 0.000 0.293 128 G C 0.619 175.672 174.900 0.255 0.000 1.399 128 G CA 0.484 45.727 45.100 0.239 0.000 0.890 128 G HN 1.451 nan 8.290 nan 0.000 0.485 129 A N -0.002 122.939 122.820 0.201 0.000 1.929 129 A HA 0.358 4.678 4.320 0.000 0.000 0.216 129 A C 1.760 179.491 177.584 0.245 0.000 1.176 129 A CA 1.991 54.135 52.037 0.178 0.000 0.628 129 A CB -0.567 18.495 19.000 0.103 0.000 0.816 129 A HN 1.738 nan 8.150 nan 0.000 0.444 130 S N -1.857 113.944 115.700 0.168 0.000 2.664 130 S HA 0.665 5.135 4.470 0.000 0.000 0.304 130 S C 0.499 174.791 174.600 -0.513 0.000 1.099 130 S CA -0.221 57.916 58.200 -0.105 0.000 1.003 130 S CB 1.248 64.427 63.200 -0.035 0.000 1.092 130 S HN 0.711 nan 8.310 nan 0.000 0.525 131 G N 0.484 108.619 108.800 -1.109 0.000 2.553 131 G HA2 0.523 4.483 3.960 0.000 0.000 0.278 131 G HA3 0.523 4.483 3.960 0.000 0.000 0.278 131 G C -0.195 174.332 174.900 -0.622 0.000 1.349 131 G CA -0.103 44.401 45.100 -0.994 0.000 1.037 131 G HN 1.566 nan 8.290 nan 0.000 0.508 132 S N -2.956 112.451 115.700 -0.488 0.000 2.569 132 S HA 0.474 4.944 4.470 0.000 0.000 0.280 132 S C 1.085 175.581 174.600 -0.174 0.000 1.111 132 S CA 0.438 58.460 58.200 -0.297 0.000 0.887 132 S CB 1.452 64.469 63.200 -0.306 0.000 1.095 132 S HN 1.121 nan 8.310 nan 0.000 0.476 133 T N -0.250 114.232 114.554 -0.120 0.000 2.746 133 T HA -0.073 4.277 4.350 0.000 0.000 0.267 133 T C 2.032 176.656 174.700 -0.127 0.000 1.039 133 T CA 1.415 63.450 62.100 -0.108 0.000 1.142 133 T CB -1.072 67.754 68.868 -0.070 0.000 0.866 133 T HN 1.078 nan 8.240 nan 0.000 0.444 134 A N 1.238 123.996 122.820 -0.103 0.000 1.972 134 A HA 0.153 4.474 4.320 0.000 0.000 0.219 134 A C 2.470 179.983 177.584 -0.118 0.000 1.169 134 A CA 1.650 53.633 52.037 -0.091 0.000 0.635 134 A CB -0.784 18.184 19.000 -0.053 0.000 0.810 134 A HN 0.609 nan 8.150 nan 0.000 0.446 135 M N -0.700 118.813 119.600 -0.146 0.000 2.156 135 M HA -0.112 4.369 4.480 0.000 0.000 0.264 135 M C 2.183 178.322 176.300 -0.269 0.000 1.067 135 M CA 2.187 57.408 55.300 -0.132 0.000 1.131 135 M CB -0.191 32.344 32.600 -0.108 0.000 1.368 135 M HN 0.427 nan 8.290 nan 0.000 0.416 136 K N -0.014 120.080 120.400 -0.511 0.000 2.032 136 K HA -0.264 4.056 4.320 0.000 0.000 0.209 136 K C 1.892 178.222 176.600 -0.451 0.000 1.048 136 K CA 2.104 57.834 56.287 -0.927 0.000 0.927 136 K CB -0.117 31.922 32.500 -0.769 0.000 0.712 136 K HN 0.406 nan 8.250 nan 0.000 0.441 137 Q N -0.365 119.277 119.800 -0.263 0.000 2.119 137 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 137 Q C 1.914 177.844 176.000 -0.117 0.000 0.972 137 Q CA 1.654 57.364 55.803 -0.155 0.000 0.847 137 Q CB -0.069 28.604 28.738 -0.108 0.000 0.903 137 Q HN 0.471 nan 8.270 nan 0.000 0.433 138 A N -0.097 122.654 122.820 -0.115 0.000 1.873 138 A HA -0.144 4.176 4.320 0.000 0.000 0.215 138 A C 2.212 179.769 177.584 -0.045 0.000 1.186 138 A CA 1.641 53.639 52.037 -0.066 0.000 0.616 138 A CB -0.934 18.034 19.000 -0.053 0.000 0.823 138 A HN 0.345 nan 8.150 nan 0.000 0.442 139 V N -1.845 118.028 119.914 -0.068 0.000 2.453 139 V HA -0.154 3.966 4.120 0.000 0.000 0.247 139 V C 1.759 177.855 176.094 0.004 0.000 1.048 139 V CA 2.259 64.549 62.300 -0.017 0.000 1.049 139 V CB -1.005 30.823 31.823 0.009 0.000 0.672 139 V HN 0.348 nan 8.190 nan 0.000 0.457 140 D N 1.200 121.569 120.400 -0.053 0.000 2.117 140 D HA -0.142 4.498 4.640 0.000 0.000 0.197 140 D C 2.142 178.472 176.300 0.051 0.000 0.987 140 D CA 2.022 56.028 54.000 0.010 0.000 0.829 140 D CB -0.506 40.264 40.800 -0.050 0.000 0.961 140 D HN 0.681 nan 8.370 nan 0.000 0.460 141 N N 0.231 118.934 118.700 0.005 0.000 2.171 141 N HA -0.061 4.679 4.740 0.000 0.000 0.184 141 N C 1.827 177.347 175.510 0.016 0.000 1.021 141 N CA 0.825 53.876 53.050 0.000 0.000 0.854 141 N CB 0.057 38.531 38.487 -0.022 0.000 0.994 141 N HN 0.060 nan 8.380 nan 0.000 0.426 142 A N 0.896 123.737 122.820 0.035 0.000 1.883 142 A HA -0.221 4.099 4.320 0.000 0.000 0.217 142 A C 2.034 179.673 177.584 0.092 0.000 1.186 142 A CA 1.241 53.306 52.037 0.048 0.000 0.624 142 A CB -0.994 18.042 19.000 0.059 0.000 0.822 142 A HN 0.454 nan 8.150 nan 0.000 0.444 143 Y N 0.647 120.939 120.300 -0.013 0.000 2.181 143 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 143 Y C 2.662 178.555 175.900 -0.012 0.000 1.146 143 Y CA 1.076 59.172 58.100 -0.006 0.000 1.164 143 Y CB -0.692 37.768 38.460 0.001 0.000 0.982 143 Y HN 0.300 nan 8.280 nan 0.000 0.515 144 A N -0.023 122.767 122.820 -0.050 0.000 1.972 144 A HA -0.163 4.157 4.320 0.000 0.000 0.219 144 A C 2.033 179.539 177.584 -0.131 0.000 1.169 144 A CA 1.477 53.433 52.037 -0.135 0.000 0.635 144 A CB -0.441 18.532 19.000 -0.044 0.000 0.810 144 A HN 0.275 nan 8.150 nan 0.000 0.446 145 R N -0.854 119.596 120.500 -0.084 0.000 2.426 145 R HA 0.191 4.531 4.340 0.000 0.000 0.263 145 R C 0.997 177.250 176.300 -0.079 0.000 0.961 145 R CA 0.392 56.447 56.100 -0.075 0.000 1.086 145 R CB -0.898 29.370 30.300 -0.054 0.000 1.186 145 R HN 0.838 nan 8.270 nan 0.000 0.537 146 G N -0.211 108.524 108.800 -0.109 0.000 2.159 146 G HA2 -0.239 3.722 3.960 0.000 0.000 0.227 146 G HA3 -0.239 3.722 3.960 0.000 0.000 0.227 146 G C -0.075 174.804 174.900 -0.036 0.000 0.986 146 G CA 0.118 45.161 45.100 -0.095 0.000 0.651 146 G HN 0.145 nan 8.290 nan 0.000 0.523 147 V N 1.522 121.439 119.914 0.006 0.000 2.461 147 V HA 0.453 4.573 4.120 0.000 0.000 0.275 147 V C 1.130 177.315 176.094 0.152 0.000 1.047 147 V CA -0.667 61.670 62.300 0.061 0.000 0.955 147 V CB 1.708 33.566 31.823 0.058 0.000 0.988 147 V HN 0.240 nan 8.190 nan 0.000 0.471 148 V N 6.468 126.462 119.914 0.133 0.000 2.415 148 V HA 0.124 4.244 4.120 0.000 0.000 0.267 148 V C 0.194 176.365 176.094 0.128 0.000 1.042 148 V CA -0.026 62.373 62.300 0.165 0.000 1.000 148 V CB 1.055 32.949 31.823 0.117 0.000 1.015 148 V HN 0.638 nan 8.190 nan 0.000 0.478 149 V N 6.557 126.542 119.914 0.120 0.000 2.370 149 V HA 0.488 4.608 4.120 0.000 0.000 0.283 149 V C -0.078 176.038 176.094 0.038 0.000 1.023 149 V CA -0.477 61.867 62.300 0.073 0.000 0.857 149 V CB 1.607 33.467 31.823 0.062 0.000 0.985 149 V HN 0.583 nan 8.190 nan 0.000 0.443 150 V N 3.547 123.493 119.914 0.053 0.000 2.604 150 V HA 0.952 5.073 4.120 0.000 0.000 0.305 150 V C 0.092 176.218 176.094 0.053 0.000 1.043 150 V CA -0.454 61.874 62.300 0.046 0.000 0.888 150 V CB 1.703 33.562 31.823 0.060 0.000 0.995 150 V HN 1.045 nan 8.190 nan 0.000 0.429 151 A N 2.954 125.797 122.820 0.038 0.000 2.515 151 A HA 0.927 5.247 4.320 0.000 0.000 0.298 151 A C -0.148 177.454 177.584 0.031 0.000 1.059 151 A CA -0.291 51.773 52.037 0.044 0.000 0.698 151 A CB 1.598 20.622 19.000 0.040 0.000 1.289 151 A HN 1.611 nan 8.150 nan 0.000 0.404 152 A N 0.724 123.571 122.820 0.045 0.000 2.520 152 A HA 0.486 4.806 4.320 0.000 0.000 0.245 152 A C 1.402 178.989 177.584 0.004 0.000 1.072 152 A CA 0.494 52.554 52.037 0.038 0.000 0.761 152 A CB -0.130 18.907 19.000 0.061 0.000 1.004 152 A HN 2.186 nan 8.150 nan 0.000 0.499 153 A N 2.441 125.253 122.820 -0.012 0.000 1.969 153 A HA 0.448 4.768 4.320 0.000 0.000 0.218 153 A C 1.420 178.967 177.584 -0.061 0.000 1.169 153 A CA 1.659 53.661 52.037 -0.059 0.000 0.635 153 A CB -0.636 18.319 19.000 -0.077 0.000 0.810 153 A HN 2.755 nan 8.150 nan 0.000 0.445 154 G N -1.954 106.839 108.800 -0.013 0.000 2.335 154 G HA2 0.177 4.137 3.960 0.000 0.000 0.592 154 G HA3 0.177 4.137 3.960 0.000 0.000 0.592 154 G C -1.011 173.923 174.900 0.057 0.000 1.442 154 G CA -0.320 44.779 45.100 -0.001 0.000 0.976 154 G HN 0.121 nan 8.290 nan 0.000 0.652 155 N N 0.220 118.959 118.700 0.066 0.000 2.458 155 N HA 0.270 5.010 4.740 0.000 0.000 0.274 155 N C 1.006 176.579 175.510 0.106 0.000 1.242 155 N CA 0.158 53.296 53.050 0.146 0.000 0.904 155 N CB 1.252 39.750 38.487 0.017 0.000 1.206 155 N HN 0.335 nan 8.380 nan 0.000 0.510 156 S N -0.499 115.234 115.700 0.055 0.000 2.556 156 S HA 0.326 4.797 4.470 0.000 0.000 0.216 156 S C 1.236 175.853 174.600 0.029 0.000 0.970 156 S CA 0.107 58.325 58.200 0.030 0.000 0.912 156 S CB 0.356 63.557 63.200 0.002 0.000 0.790 156 S HN 0.666 nan 8.310 nan 0.000 0.504 157 G N 2.862 111.684 108.800 0.036 0.000 2.598 157 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 157 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 157 G C -0.596 174.303 174.900 -0.001 0.000 1.302 157 G CA -0.127 44.988 45.100 0.025 0.000 0.903 157 G HN 0.604 nan 8.290 nan 0.000 0.575 158 N N -1.115 117.611 118.700 0.043 0.000 2.262 158 N HA 0.649 5.389 4.740 0.000 0.000 0.295 158 N C -1.146 174.422 175.510 0.097 0.000 1.161 158 N CA 0.069 53.171 53.050 0.087 0.000 0.767 158 N CB 2.221 40.837 38.487 0.215 0.000 1.499 158 N HN 1.351 nan 8.380 nan 0.000 0.476 159 S N 0.323 116.089 115.700 0.110 0.000 2.387 159 S HA 0.505 4.975 4.470 0.000 0.000 0.211 159 S C 0.421 175.074 174.600 0.089 0.000 1.055 159 S CA 0.418 58.669 58.200 0.085 0.000 1.133 159 S CB -0.677 62.557 63.200 0.057 0.000 1.235 159 S HN 1.326 nan 8.310 nan 0.000 0.425 160 G N 3.866 112.722 108.800 0.092 0.000 2.611 160 G HA2 -0.270 3.690 3.960 0.000 0.000 0.301 160 G HA3 -0.270 3.690 3.960 0.000 0.000 0.301 160 G C 0.692 175.619 174.900 0.045 0.000 1.233 160 G CA 0.381 45.515 45.100 0.057 0.000 0.993 160 G HN 1.381 nan 8.290 nan 0.000 0.553 161 S N 1.148 116.835 115.700 -0.022 0.000 2.660 161 S HA 0.368 4.838 4.470 0.000 0.000 0.227 161 S C 0.719 175.368 174.600 0.083 0.000 0.948 161 S CA 0.801 58.939 58.200 -0.104 0.000 0.948 161 S CB 0.257 63.354 63.200 -0.172 0.000 0.779 161 S HN 0.788 nan 8.310 nan 0.000 0.487 162 T N 3.975 118.610 114.554 0.136 0.000 2.834 162 T HA 0.073 4.423 4.350 0.000 0.000 0.298 162 T C 0.300 175.086 174.700 0.143 0.000 0.966 162 T CA -0.272 61.893 62.100 0.109 0.000 1.141 162 T CB 0.198 69.106 68.868 0.066 0.000 0.905 162 T HN 0.207 nan 8.240 nan 0.000 0.535 163 N N 2.611 121.363 118.700 0.087 0.000 2.452 163 N HA 0.010 4.750 4.740 0.000 0.000 0.266 163 N C 0.824 176.300 175.510 -0.056 0.000 1.175 163 N CA 0.049 53.099 53.050 -0.000 0.000 0.945 163 N CB 0.887 39.373 38.487 -0.002 0.000 1.063 163 N HN 0.749 nan 8.380 nan 0.000 0.472 164 T N 1.160 115.643 114.554 -0.119 0.000 3.182 164 T HA 0.252 4.602 4.350 0.000 0.000 0.277 164 T C 0.830 175.450 174.700 -0.132 0.000 1.013 164 T CA -0.489 61.551 62.100 -0.099 0.000 0.900 164 T CB -0.081 68.741 68.868 -0.076 0.000 1.098 164 T HN 0.258 nan 8.240 nan 0.000 0.543 165 I N 2.896 123.355 120.570 -0.186 0.000 2.556 165 I HA 0.432 4.602 4.170 0.000 0.000 0.284 165 I C 1.257 177.208 176.117 -0.277 0.000 1.114 165 I CA -0.225 60.939 61.300 -0.227 0.000 1.418 165 I CB 0.182 38.021 38.000 -0.269 0.000 1.394 165 I HN 0.341 nan 8.210 nan 0.000 0.552 166 G N 5.805 114.460 108.800 -0.242 0.000 2.642 166 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 166 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 166 G C -1.408 173.237 174.900 -0.424 0.000 1.345 166 G CA -0.371 44.591 45.100 -0.231 0.000 1.043 166 G HN 0.431 nan 8.290 nan 0.000 0.528 167 Y N -0.364 119.849 120.300 -0.146 0.000 2.420 167 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 167 Y C -1.248 174.609 175.900 -0.071 0.000 1.094 167 Y CA -1.965 55.987 58.100 -0.248 0.000 1.126 167 Y CB 2.701 40.956 38.460 -0.342 0.000 1.217 167 Y HN 0.306 nan 8.280 nan 0.000 0.462 168 P HA 0.033 nan 4.420 nan 0.000 0.249 168 P C 0.762 178.041 177.300 -0.035 0.000 1.229 168 P CA 0.736 63.905 63.100 0.115 0.000 0.788 168 P CB 0.158 32.021 31.700 0.273 0.000 1.072 169 A N 1.245 123.995 122.820 -0.116 0.000 1.978 169 A HA -0.191 4.129 4.320 0.000 0.000 0.220 169 A C 2.318 179.768 177.584 -0.223 0.000 1.170 169 A CA 1.573 53.530 52.037 -0.133 0.000 0.636 169 A CB -1.080 17.846 19.000 -0.124 0.000 0.810 169 A HN 0.148 nan 8.150 nan 0.000 0.448 170 K N -1.602 118.521 120.400 -0.462 0.000 2.365 170 K HA -0.062 4.258 4.320 0.000 0.000 0.199 170 K C -0.548 175.869 176.600 -0.304 0.000 1.045 170 K CA 0.035 56.009 56.287 -0.521 0.000 0.962 170 K CB -0.154 31.741 32.500 -1.007 0.000 0.759 170 K HN 0.470 nan 8.250 nan 0.000 0.469 171 Y N 2.295 122.543 120.300 -0.087 0.000 2.511 171 Y HA -0.106 4.445 4.550 0.000 0.000 0.332 171 Y C 1.368 177.224 175.900 -0.073 0.000 1.177 171 Y CA -0.591 57.497 58.100 -0.020 0.000 1.422 171 Y CB 0.410 38.882 38.460 0.020 0.000 1.271 171 Y HN 0.218 nan 8.280 nan 0.000 0.550 172 D N -0.467 120.005 120.400 0.120 0.000 2.265 172 D HA -0.186 4.455 4.640 0.000 0.000 0.208 172 D C 1.301 177.533 176.300 -0.114 0.000 0.977 172 D CA 1.555 55.559 54.000 0.006 0.000 0.871 172 D CB -0.428 40.390 40.800 0.030 0.000 0.925 172 D HN 0.483 nan 8.370 nan 0.000 0.485 173 S N -0.590 115.032 115.700 -0.131 0.000 2.603 173 S HA 0.186 4.656 4.470 0.000 0.000 0.220 173 S C 0.780 175.096 174.600 -0.474 0.000 0.967 173 S CA -0.476 57.476 58.200 -0.414 0.000 0.920 173 S CB 0.133 63.256 63.200 -0.129 0.000 0.773 173 S HN 0.108 nan 8.310 nan 0.000 0.529 174 V N 2.014 121.803 119.914 -0.208 0.000 2.555 174 V HA 0.447 4.567 4.120 0.000 0.000 0.302 174 V C -0.256 175.772 176.094 -0.110 0.000 1.038 174 V CA -1.032 61.198 62.300 -0.116 0.000 0.887 174 V CB 1.727 33.556 31.823 0.010 0.000 0.991 174 V HN 0.350 nan 8.190 nan 0.000 0.434 175 I N 3.883 124.405 120.570 -0.080 0.000 2.379 175 I HA 0.403 4.573 4.170 0.000 0.000 0.290 175 I C 0.795 176.891 176.117 -0.034 0.000 1.063 175 I CA 0.077 61.347 61.300 -0.050 0.000 1.351 175 I CB 1.053 39.043 38.000 -0.017 0.000 1.410 175 I HN 0.723 nan 8.210 nan 0.000 0.505 176 A N 7.394 130.185 122.820 -0.049 0.000 2.302 176 A HA 0.545 4.865 4.320 0.000 0.000 0.295 176 A C -0.264 177.297 177.584 -0.039 0.000 1.235 176 A CA -0.343 51.659 52.037 -0.057 0.000 0.876 176 A CB 0.259 19.202 19.000 -0.095 0.000 1.133 176 A HN 0.496 nan 8.150 nan 0.000 0.533 177 V N 3.595 123.497 119.914 -0.020 0.000 2.357 177 V HA 0.584 4.704 4.120 0.000 0.000 0.284 177 V C 1.021 177.108 176.094 -0.012 0.000 1.018 177 V CA -0.082 62.214 62.300 -0.006 0.000 0.841 177 V CB 1.164 32.999 31.823 0.020 0.000 0.991 177 V HN 1.058 nan 8.190 nan 0.000 0.437 178 G N 3.095 111.877 108.800 -0.029 0.000 2.557 178 G HA2 0.683 4.643 3.960 0.000 0.000 0.292 178 G HA3 0.683 4.643 3.960 0.000 0.000 0.292 178 G C -0.420 174.462 174.900 -0.030 0.000 1.237 178 G CA -0.227 44.846 45.100 -0.044 0.000 0.978 178 G HN 1.064 nan 8.290 nan 0.000 0.498 179 A N -0.566 122.219 122.820 -0.058 0.000 2.303 179 A HA 0.693 5.013 4.320 0.000 0.000 0.320 179 A C 0.060 177.582 177.584 -0.104 0.000 1.192 179 A CA -0.431 51.576 52.037 -0.051 0.000 0.821 179 A CB 1.155 20.168 19.000 0.021 0.000 1.188 179 A HN 1.749 nan 8.150 nan 0.000 0.492 180 V N 0.240 120.136 119.914 -0.030 0.000 3.177 180 V HA 0.867 4.987 4.120 0.000 0.000 0.319 180 V C -0.276 175.848 176.094 0.050 0.000 1.125 180 V CA -0.651 61.652 62.300 0.004 0.000 1.029 180 V CB 1.649 33.512 31.823 0.068 0.000 1.119 180 V HN 0.919 nan 8.190 nan 0.000 0.452 181 D N 0.130 120.556 120.400 0.043 0.000 2.588 181 D HA 0.354 4.994 4.640 0.000 0.000 0.268 181 D C 1.192 177.491 176.300 -0.002 0.000 1.176 181 D CA 0.092 54.120 54.000 0.046 0.000 1.080 181 D CB 0.831 41.617 40.800 -0.024 0.000 1.186 181 D HN 0.718 nan 8.370 nan 0.000 0.619 182 S N -1.263 114.260 115.700 -0.295 0.000 2.515 182 S HA -0.098 4.373 4.470 0.000 0.000 0.231 182 S C 0.742 175.246 174.600 -0.160 0.000 0.987 182 S CA 0.153 58.077 58.200 -0.459 0.000 0.936 182 S CB -0.619 62.024 63.200 -0.928 0.000 0.766 182 S HN 0.457 nan 8.310 nan 0.000 0.528 183 N N 1.373 120.010 118.700 -0.105 0.000 2.322 183 N HA 0.154 4.894 4.740 0.000 0.000 0.194 183 N C -0.185 175.313 175.510 -0.020 0.000 1.126 183 N CA 0.583 53.601 53.050 -0.054 0.000 0.845 183 N CB 0.221 38.675 38.487 -0.054 0.000 0.976 183 N HN 0.368 nan 8.380 nan 0.000 0.475 184 S N 0.309 116.012 115.700 0.006 0.000 3.476 184 S HA -0.142 4.328 4.470 0.000 0.000 0.309 184 S C -0.096 174.524 174.600 0.033 0.000 1.222 184 S CA 0.377 58.592 58.200 0.024 0.000 0.922 184 S CB -1.378 61.824 63.200 0.003 0.000 1.023 184 S HN 0.469 nan 8.310 nan 0.000 0.591 185 N N 1.533 120.255 118.700 0.035 0.000 2.498 185 N HA 0.252 4.992 4.740 0.000 0.000 0.287 185 N C 0.295 175.846 175.510 0.069 0.000 1.097 185 N CA -0.569 52.525 53.050 0.074 0.000 0.973 185 N CB 0.723 39.218 38.487 0.014 0.000 1.153 185 N HN 0.453 nan 8.380 nan 0.000 0.472 186 R N 0.980 121.541 120.500 0.102 0.000 2.538 186 R HA 0.170 4.510 4.340 0.000 0.000 0.282 186 R C -0.253 175.913 176.300 -0.224 0.000 1.009 186 R CA -0.297 55.715 56.100 -0.145 0.000 1.063 186 R CB 0.248 30.272 30.300 -0.460 0.000 0.945 186 R HN 0.609 nan 8.270 nan 0.000 0.414 187 A N 3.661 126.268 122.820 -0.356 0.000 2.440 187 A HA 0.139 4.459 4.320 0.000 0.000 0.251 187 A C 1.019 178.234 177.584 -0.615 0.000 1.089 187 A CA -0.228 51.466 52.037 -0.571 0.000 0.779 187 A CB 0.854 19.222 19.000 -1.053 0.000 1.022 187 A HN 0.978 nan 8.150 nan 0.000 0.492 188 S N 1.135 116.595 115.700 -0.399 0.000 2.399 188 S HA -0.157 4.313 4.470 0.000 0.000 0.231 188 S C 1.372 175.882 174.600 -0.151 0.000 1.022 188 S CA 2.030 60.107 58.200 -0.205 0.000 0.983 188 S CB -0.562 62.596 63.200 -0.071 0.000 0.803 188 S HN 0.928 nan 8.310 nan 0.000 0.480 189 F N 1.893 121.829 119.950 -0.023 0.000 2.502 189 F HA 0.301 4.829 4.527 0.000 0.000 0.298 189 F C 1.040 176.815 175.800 -0.041 0.000 1.111 189 F CA -0.282 57.703 58.000 -0.025 0.000 1.445 189 F CB -1.027 37.962 39.000 -0.017 0.000 1.081 189 F HN -0.042 nan 8.300 nan 0.000 0.558 190 S N 1.094 116.626 115.700 -0.280 0.000 2.533 190 S HA 0.208 4.678 4.470 0.000 0.000 0.282 190 S C 0.483 175.024 174.600 -0.098 0.000 1.304 190 S CA -0.537 57.583 58.200 -0.133 0.000 1.063 190 S CB 0.113 63.137 63.200 -0.294 0.000 0.881 190 S HN 0.368 nan 8.310 nan 0.000 0.493 191 S N 2.375 118.034 115.700 -0.069 0.000 2.584 191 S HA 0.459 4.929 4.470 0.000 0.000 0.270 191 S C -0.092 174.352 174.600 -0.261 0.000 1.346 191 S CA -0.350 57.769 58.200 -0.135 0.000 1.018 191 S CB 0.841 63.973 63.200 -0.114 0.000 0.899 191 S HN 0.902 nan 8.310 nan 0.000 0.542 192 V N -1.323 118.357 119.914 -0.390 0.000 3.078 192 V HA 1.089 5.209 4.120 0.000 0.000 0.311 192 V C 0.024 175.633 176.094 -0.808 0.000 1.138 192 V CA -0.107 61.739 62.300 -0.756 0.000 1.007 192 V CB 1.210 32.340 31.823 -1.155 0.000 1.045 192 V HN 1.260 nan 8.190 nan 0.000 0.432 193 G N 0.613 108.827 108.800 -0.978 0.000 2.359 193 G HA2 0.565 4.525 3.960 0.000 0.000 0.314 193 G HA3 0.565 4.525 3.960 0.000 0.000 0.314 193 G C 0.336 175.124 174.900 -0.188 0.000 1.364 193 G CA -0.177 44.660 45.100 -0.437 0.000 0.978 193 G HN 1.814 nan 8.290 nan 0.000 0.615 194 A N -0.614 122.191 122.820 -0.025 0.000 1.978 194 A HA 0.079 4.399 4.320 0.000 0.000 0.220 194 A C 1.911 179.469 177.584 -0.042 0.000 1.170 194 A CA 2.561 54.600 52.037 0.004 0.000 0.636 194 A CB -0.390 18.624 19.000 0.024 0.000 0.810 194 A HN 0.743 nan 8.150 nan 0.000 0.448 195 E N -0.901 119.247 120.200 -0.086 0.000 2.358 195 E HA 0.087 4.437 4.350 0.000 0.000 0.195 195 E C 0.410 176.949 176.600 -0.102 0.000 1.010 195 E CA -0.243 56.100 56.400 -0.095 0.000 0.856 195 E CB -0.212 29.405 29.700 -0.137 0.000 0.795 195 E HN 0.490 nan 8.360 nan 0.000 0.504 196 L N 1.248 122.394 121.223 -0.128 0.000 2.601 196 L HA -0.071 4.269 4.340 0.000 0.000 0.277 196 L C 0.991 177.824 176.870 -0.061 0.000 1.219 196 L CA 0.945 55.714 54.840 -0.117 0.000 0.915 196 L CB 0.648 42.605 42.059 -0.169 0.000 1.160 196 L HN 0.010 nan 8.230 nan 0.000 0.494 197 E N 3.455 123.630 120.200 -0.042 0.000 2.279 197 E HA 0.229 4.579 4.350 0.000 0.000 0.199 197 E C -0.386 176.220 176.600 0.010 0.000 0.893 197 E CA 0.636 57.028 56.400 -0.013 0.000 0.978 197 E CB 0.668 30.357 29.700 -0.019 0.000 0.964 197 E HN 0.547 nan 8.360 nan 0.000 0.486 198 V N -1.428 118.491 119.914 0.009 0.000 3.181 198 V HA 0.587 4.707 4.120 0.000 0.000 0.308 198 V C -0.772 175.335 176.094 0.022 0.000 1.214 198 V CA -1.197 61.119 62.300 0.027 0.000 1.053 198 V CB 1.903 33.746 31.823 0.035 0.000 1.069 198 V HN -0.001 nan 8.190 nan 0.000 0.441 199 M N 1.386 121.009 119.600 0.037 0.000 2.664 199 M HA 0.964 5.444 4.480 0.000 0.000 0.314 199 M C -0.179 176.133 176.300 0.020 0.000 1.200 199 M CA -0.386 54.932 55.300 0.030 0.000 0.916 199 M CB 1.733 34.377 32.600 0.072 0.000 1.717 199 M HN 1.341 nan 8.290 nan 0.000 0.470 200 A N 1.732 124.542 122.820 -0.016 0.000 2.602 200 A HA 0.891 5.211 4.320 0.000 0.000 0.290 200 A C -2.870 174.603 177.584 -0.186 0.000 1.114 200 A CA -1.428 50.562 52.037 -0.077 0.000 0.683 200 A CB 1.199 20.163 19.000 -0.060 0.000 1.281 200 A HN 0.511 nan 8.150 nan 0.000 0.416 201 P HA 0.243 nan 4.420 nan 0.000 0.261 201 P C 0.638 177.743 177.300 -0.325 0.000 1.203 201 P CA 1.005 63.906 63.100 -0.331 0.000 0.767 201 P CB 0.636 32.020 31.700 -0.526 0.000 0.785 202 G N 2.245 111.036 108.800 -0.015 0.000 3.443 202 G HA2 0.399 4.359 3.960 0.000 0.000 0.252 202 G HA3 0.399 4.359 3.960 0.000 0.000 0.252 202 G C 0.025 175.082 174.900 0.262 0.000 1.015 202 G CA 0.109 45.274 45.100 0.108 0.000 0.891 202 G HN 0.648 nan 8.290 nan 0.000 0.510 203 A N 0.187 123.170 122.820 0.270 0.000 2.288 203 A HA 0.649 4.969 4.320 0.000 0.000 0.320 203 A C 1.158 178.925 177.584 0.306 0.000 1.217 203 A CA 0.214 52.424 52.037 0.289 0.000 0.840 203 A CB 0.394 19.509 19.000 0.192 0.000 1.179 203 A HN 1.623 nan 8.150 nan 0.000 0.504 204 G N 1.480 110.433 108.800 0.255 0.000 2.314 204 G HA2 -0.093 3.867 3.960 0.000 0.000 0.292 204 G HA3 -0.093 3.867 3.960 0.000 0.000 0.292 204 G C -0.029 175.099 174.900 0.381 0.000 1.059 204 G CA 0.228 45.484 45.100 0.260 0.000 0.982 204 G HN 1.314 nan 8.290 nan 0.000 0.505 205 V N 0.882 121.001 119.914 0.341 0.000 2.406 205 V HA 0.433 4.553 4.120 0.000 0.000 0.272 205 V C 0.275 176.627 176.094 0.430 0.000 1.043 205 V CA -0.904 61.604 62.300 0.347 0.000 0.915 205 V CB 1.205 33.206 31.823 0.296 0.000 0.988 205 V HN 0.362 nan 8.190 nan 0.000 0.466 206 Y N 4.411 124.813 120.300 0.170 0.000 2.326 206 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 206 Y C 0.309 176.185 175.900 -0.039 0.000 1.023 206 Y CA 0.151 58.293 58.100 0.071 0.000 1.143 206 Y CB 1.469 39.972 38.460 0.072 0.000 1.183 206 Y HN 0.705 nan 8.280 nan 0.000 0.485 207 S N 2.311 117.680 115.700 -0.552 0.000 2.672 207 S HA 0.475 4.945 4.470 0.000 0.000 0.271 207 S C -1.072 173.261 174.600 -0.446 0.000 1.171 207 S CA -0.394 57.482 58.200 -0.541 0.000 0.817 207 S CB 0.518 63.369 63.200 -0.581 0.000 1.150 207 S HN 0.820 nan 8.310 nan 0.000 0.478 208 T N 0.692 115.069 114.554 -0.296 0.000 2.906 208 T HA 0.421 4.771 4.350 0.000 0.000 0.320 208 T C -0.812 173.790 174.700 -0.163 0.000 1.088 208 T CA 0.265 62.151 62.100 -0.356 0.000 1.120 208 T CB 0.153 68.646 68.868 -0.625 0.000 1.000 208 T HN 0.589 nan 8.240 nan 0.000 0.550 209 Y N 1.715 121.871 120.300 -0.240 0.000 2.521 209 Y HA 0.429 4.979 4.550 -0.000 0.000 0.332 209 Y C -2.819 173.050 175.900 -0.052 0.000 1.121 209 Y CA -2.363 55.676 58.100 -0.102 0.000 1.037 209 Y CB 2.048 40.463 38.460 -0.074 0.000 1.330 209 Y HN 0.528 nan 8.280 nan 0.000 0.452 210 P HA 0.069 nan 4.420 nan 0.000 0.267 210 P C -0.641 176.572 177.300 -0.146 0.000 1.201 210 P CA 1.283 64.246 63.100 -0.227 0.000 0.775 210 P CB 0.326 31.842 31.700 -0.307 0.000 0.854 211 T N 1.615 116.076 114.554 -0.155 0.000 3.357 211 T HA -0.198 4.152 4.350 0.000 0.000 0.422 211 T C 0.128 174.684 174.700 -0.241 0.000 0.768 211 T CA 0.529 62.530 62.100 -0.165 0.000 2.153 211 T CB -2.352 66.453 68.868 -0.106 0.000 1.688 211 T HN 0.757 nan 8.240 nan 0.000 0.659 212 N N -2.025 116.392 118.700 -0.472 0.000 2.776 212 N HA -0.156 4.585 4.740 0.000 0.000 0.249 212 N C 0.199 175.330 175.510 -0.632 0.000 1.111 212 N CA 1.749 54.328 53.050 -0.785 0.000 0.711 212 N CB -1.404 36.839 38.487 -0.407 0.000 1.065 212 N HN 0.904 nan 8.380 nan 0.000 0.556 213 T N -1.741 112.501 114.554 -0.520 0.000 2.604 213 T HA 0.775 5.125 4.350 0.000 0.000 0.267 213 T C -1.560 172.695 174.700 -0.742 0.000 0.923 213 T CA -0.331 61.540 62.100 -0.381 0.000 1.077 213 T CB 0.969 69.814 68.868 -0.038 0.000 1.392 213 T HN 0.074 nan 8.240 nan 0.000 0.531 214 Y N -0.703 119.662 120.300 0.108 0.000 2.571 214 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 214 Y C -0.077 175.818 175.900 -0.008 0.000 1.076 214 Y CA -0.941 57.122 58.100 -0.063 0.000 1.029 214 Y CB 2.209 40.489 38.460 -0.299 0.000 1.308 214 Y HN 0.883 nan 8.280 nan 0.000 0.461 215 A N 0.300 123.118 122.820 -0.003 0.000 2.606 215 A HA 0.819 5.139 4.320 0.000 0.000 0.293 215 A C -1.413 176.266 177.584 0.160 0.000 1.082 215 A CA -0.859 51.174 52.037 -0.007 0.000 0.685 215 A CB 1.421 20.130 19.000 -0.485 0.000 1.284 215 A HN 0.547 nan 8.150 nan 0.000 0.408 216 T N 1.711 116.403 114.554 0.231 0.000 2.770 216 T HA 0.601 4.951 4.350 0.000 0.000 0.283 216 T C -0.845 173.985 174.700 0.217 0.000 0.988 216 T CA -0.054 62.230 62.100 0.306 0.000 0.957 216 T CB 0.300 69.304 68.868 0.227 0.000 0.930 216 T HN 0.389 nan 8.240 nan 0.000 0.443 217 L N 3.664 125.052 121.223 0.274 0.000 2.333 217 L HA 0.609 4.949 4.340 0.000 0.000 0.263 217 L C -0.151 176.736 176.870 0.027 0.000 1.014 217 L CA -0.827 54.042 54.840 0.048 0.000 0.820 217 L CB 1.915 43.855 42.059 -0.198 0.000 1.352 217 L HN 0.485 nan 8.230 nan 0.000 0.421 218 N N 0.542 119.221 118.700 -0.035 0.000 2.319 218 N HA 0.869 5.609 4.740 0.000 0.000 0.305 218 N C -0.409 174.972 175.510 -0.216 0.000 1.103 218 N CA -0.366 52.659 53.050 -0.042 0.000 0.815 218 N CB 2.326 40.772 38.487 -0.069 0.000 1.288 218 N HN 0.773 nan 8.380 nan 0.000 0.493 219 G N -1.060 107.645 108.800 -0.158 0.000 2.352 219 G HA2 -0.001 3.959 3.960 0.000 0.000 0.305 219 G HA3 -0.001 3.959 3.960 0.000 0.000 0.305 219 G C 0.487 175.473 174.900 0.143 0.000 1.537 219 G CA -0.109 44.847 45.100 -0.240 0.000 0.959 219 G HN 0.428 nan 8.290 nan 0.000 0.668 220 T N -1.602 113.079 114.554 0.211 0.000 2.929 220 T HA -0.048 4.303 4.350 0.000 0.000 0.271 220 T C 2.376 177.134 174.700 0.098 0.000 1.085 220 T CA 2.272 64.471 62.100 0.166 0.000 1.125 220 T CB -0.165 68.784 68.868 0.134 0.000 0.874 220 T HN 0.574 nan 8.240 nan 0.000 0.494 221 S N 1.436 117.191 115.700 0.091 0.000 2.387 221 S HA -0.095 4.375 4.470 0.000 0.000 0.230 221 S C 1.827 176.456 174.600 0.048 0.000 1.035 221 S CA 1.684 59.953 58.200 0.115 0.000 1.014 221 S CB -0.441 62.920 63.200 0.269 0.000 0.836 221 S HN 0.402 nan 8.310 nan 0.000 0.466 222 M N 0.634 120.249 119.600 0.025 0.000 2.349 222 M HA 0.206 4.686 4.480 0.000 0.000 0.266 222 M C 2.125 178.493 176.300 0.114 0.000 1.076 222 M CA 0.858 56.187 55.300 0.048 0.000 1.126 222 M CB -0.736 31.883 32.600 0.032 0.000 1.392 222 M HN 0.299 nan 8.290 nan 0.000 0.440 223 A N -1.272 121.574 122.820 0.043 0.000 1.872 223 A HA -0.097 4.223 4.320 0.000 0.000 0.214 223 A C 2.345 179.977 177.584 0.080 0.000 1.187 223 A CA 1.795 53.811 52.037 -0.034 0.000 0.614 223 A CB -1.122 17.864 19.000 -0.024 0.000 0.826 223 A HN 0.410 nan 8.150 nan 0.000 0.442 224 S N 0.195 115.949 115.700 0.090 0.000 2.368 224 S HA -0.128 4.342 4.470 0.000 0.000 0.226 224 S C -0.116 174.558 174.600 0.122 0.000 1.044 224 S CA 1.950 60.206 58.200 0.095 0.000 1.062 224 S CB -0.866 62.384 63.200 0.084 0.000 0.931 224 S HN 0.493 nan 8.310 nan 0.000 0.440 225 P HA -0.066 nan 4.420 nan 0.000 0.222 225 P C 0.538 177.902 177.300 0.108 0.000 1.147 225 P CA 1.314 64.480 63.100 0.110 0.000 0.790 225 P CB -0.312 31.438 31.700 0.083 0.000 0.780 226 H N -0.296 118.787 119.070 0.022 0.000 2.352 226 H HA -0.077 4.479 4.556 0.000 0.000 0.299 226 H C 2.001 177.344 175.328 0.025 0.000 1.097 226 H CA 1.366 57.423 56.048 0.015 0.000 1.311 226 H CB -1.231 28.534 29.762 0.005 0.000 1.377 226 H HN -0.078 nan 8.280 nan 0.000 0.504 227 V N 0.351 120.363 119.914 0.163 0.000 2.453 227 V HA -0.168 3.952 4.120 0.000 0.000 0.247 227 V C 2.540 178.683 176.094 0.081 0.000 1.048 227 V CA 1.376 63.737 62.300 0.103 0.000 1.049 227 V CB -0.965 30.907 31.823 0.081 0.000 0.672 227 V HN 0.554 nan 8.190 nan 0.000 0.457 228 A N 0.815 123.683 122.820 0.081 0.000 1.902 228 A HA -0.085 4.235 4.320 0.000 0.000 0.217 228 A C 2.416 180.036 177.584 0.060 0.000 1.181 228 A CA 1.950 54.030 52.037 0.072 0.000 0.623 228 A CB -1.200 17.846 19.000 0.076 0.000 0.818 228 A HN 0.511 nan 8.150 nan 0.000 0.443 229 G N -0.590 108.238 108.800 0.046 0.000 2.418 229 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 229 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 229 G C 1.728 176.650 174.900 0.035 0.000 1.158 229 G CA 1.393 46.509 45.100 0.027 0.000 0.771 229 G HN 0.787 nan 8.290 nan 0.000 0.545 230 A N 1.224 124.072 122.820 0.046 0.000 1.902 230 A HA 0.265 4.585 4.320 0.000 0.000 0.217 230 A C 2.817 180.430 177.584 0.048 0.000 1.181 230 A CA 2.207 54.274 52.037 0.049 0.000 0.623 230 A CB -0.784 18.253 19.000 0.062 0.000 0.818 230 A HN 0.776 nan 8.150 nan 0.000 0.443 231 A N -0.126 122.726 122.820 0.054 0.000 1.902 231 A HA 0.132 4.452 4.320 0.000 0.000 0.217 231 A C 2.485 180.097 177.584 0.047 0.000 1.181 231 A CA 2.133 54.203 52.037 0.055 0.000 0.623 231 A CB -0.956 18.083 19.000 0.064 0.000 0.818 231 A HN 1.057 nan 8.150 nan 0.000 0.443 232 A N -0.312 122.537 122.820 0.048 0.000 1.930 232 A HA 0.008 4.329 4.320 0.000 0.000 0.217 232 A C 2.156 179.762 177.584 0.037 0.000 1.175 232 A CA 1.376 53.441 52.037 0.047 0.000 0.627 232 A CB -0.553 18.479 19.000 0.054 0.000 0.815 232 A HN 0.473 nan 8.150 nan 0.000 0.443 233 L N -0.636 120.608 121.223 0.035 0.000 2.046 233 L HA -0.194 4.146 4.340 0.000 0.000 0.208 233 L C 2.487 179.341 176.870 -0.028 0.000 1.077 233 L CA 1.370 56.230 54.840 0.032 0.000 0.747 233 L CB -0.573 41.510 42.059 0.041 0.000 0.896 233 L HN 0.372 nan 8.230 nan 0.000 0.432 234 I N -0.320 120.236 120.570 -0.024 0.000 2.226 234 I HA -0.316 3.854 4.170 0.000 0.000 0.245 234 I C 2.398 178.468 176.117 -0.079 0.000 1.100 234 I CA 1.387 62.655 61.300 -0.053 0.000 1.374 234 I CB -0.191 37.827 38.000 0.031 0.000 1.057 234 I HN 0.210 nan 8.210 nan 0.000 0.413 235 L N 0.221 121.433 121.223 -0.019 0.000 2.156 235 L HA -0.150 4.190 4.340 0.000 0.000 0.208 235 L C 2.740 179.591 176.870 -0.031 0.000 1.095 235 L CA 1.364 56.202 54.840 -0.003 0.000 0.770 235 L CB -0.504 41.569 42.059 0.024 0.000 0.914 235 L HN 0.359 nan 8.230 nan 0.000 0.439 236 S N -0.529 115.153 115.700 -0.030 0.000 2.428 236 S HA -0.220 4.250 4.470 0.000 0.000 0.230 236 S C 1.973 176.518 174.600 -0.091 0.000 1.014 236 S CA 1.002 59.212 58.200 0.018 0.000 0.957 236 S CB -0.158 63.107 63.200 0.109 0.000 0.784 236 S HN 0.370 nan 8.310 nan 0.000 0.499 237 K N 0.400 120.520 120.400 -0.466 0.000 2.137 237 K HA 0.005 4.325 4.320 0.000 0.000 0.202 237 K C 0.016 176.188 176.600 -0.713 0.000 1.052 237 K CA 0.804 56.409 56.287 -1.137 0.000 0.961 237 K CB 0.111 31.626 32.500 -1.641 0.000 0.741 237 K HN 0.422 nan 8.250 nan 0.000 0.452 238 H N 0.093 119.037 119.070 -0.210 0.000 2.380 238 H HA 0.188 4.744 4.556 0.000 0.000 0.231 238 H C -2.211 173.076 175.328 -0.068 0.000 1.415 238 H CA -2.291 53.684 56.048 -0.122 0.000 1.433 238 H CB 1.365 31.062 29.762 -0.107 0.000 1.544 238 H HN 0.185 nan 8.280 nan 0.000 0.503 239 P HA -0.079 nan 4.420 nan 0.000 0.225 239 P C 0.335 177.651 177.300 0.027 0.000 1.148 239 P CA 0.918 64.035 63.100 0.029 0.000 0.779 239 P CB 0.362 32.077 31.700 0.026 0.000 0.780 240 N N -1.120 117.597 118.700 0.028 0.000 2.268 240 N HA 0.085 4.825 4.740 0.000 0.000 0.204 240 N C -0.158 175.350 175.510 -0.003 0.000 1.124 240 N CA -0.402 52.653 53.050 0.008 0.000 0.838 240 N CB -0.151 38.338 38.487 0.003 0.000 0.994 240 N HN -0.007 nan 8.380 nan 0.000 0.489 241 L N 1.443 122.672 121.223 0.009 0.000 2.456 241 L HA 0.104 4.444 4.340 0.000 0.000 0.272 241 L C 1.025 177.888 176.870 -0.011 0.000 1.189 241 L CA -0.184 54.654 54.840 -0.003 0.000 0.846 241 L CB 0.453 42.524 42.059 0.019 0.000 1.111 241 L HN 0.171 nan 8.230 nan 0.000 0.475 242 S N 2.073 117.756 115.700 -0.028 0.000 2.600 242 S HA 0.396 4.867 4.470 0.000 0.000 0.265 242 S C 1.297 175.877 174.600 -0.034 0.000 1.325 242 S CA -0.154 58.016 58.200 -0.050 0.000 1.002 242 S CB 0.803 63.958 63.200 -0.075 0.000 0.921 242 S HN 0.722 nan 8.310 nan 0.000 0.554 243 A N 1.687 124.466 122.820 -0.068 0.000 1.940 243 A HA -0.086 4.234 4.320 0.000 0.000 0.219 243 A C 2.483 180.124 177.584 0.095 0.000 1.176 243 A CA 2.176 54.215 52.037 0.003 0.000 0.631 243 A CB -1.723 17.241 19.000 -0.060 0.000 0.814 243 A HN 1.350 nan 8.150 nan 0.000 0.446 244 S N -0.686 115.012 115.700 -0.003 0.000 2.402 244 S HA -0.210 4.260 4.470 0.000 0.000 0.229 244 S C 1.942 176.590 174.600 0.080 0.000 1.021 244 S CA 1.284 59.552 58.200 0.114 0.000 0.974 244 S CB -0.486 62.740 63.200 0.043 0.000 0.800 244 S HN 0.683 nan 8.310 nan 0.000 0.484 245 Q N 0.640 120.458 119.800 0.030 0.000 2.079 245 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 245 Q C 2.380 178.404 176.000 0.039 0.000 0.974 245 Q CA 1.588 57.404 55.803 0.021 0.000 0.840 245 Q CB -0.437 28.295 28.738 -0.009 0.000 0.898 245 Q HN 0.500 nan 8.270 nan 0.000 0.430 246 V N 0.836 120.782 119.914 0.054 0.000 2.295 246 V HA -0.283 3.837 4.120 0.000 0.000 0.246 246 V C 2.314 178.454 176.094 0.076 0.000 1.049 246 V CA 2.037 64.377 62.300 0.066 0.000 1.024 246 V CB -0.588 31.277 31.823 0.070 0.000 0.648 246 V HN 0.319 nan 8.190 nan 0.000 0.447 247 R N 0.388 120.949 120.500 0.100 0.000 2.091 247 R HA -0.179 4.161 4.340 0.000 0.000 0.238 247 R C 2.160 178.504 176.300 0.073 0.000 1.136 247 R CA 1.987 58.145 56.100 0.097 0.000 0.959 247 R CB -0.282 30.104 30.300 0.144 0.000 0.856 247 R HN 0.536 nan 8.270 nan 0.000 0.437 248 N N 0.290 119.033 118.700 0.071 0.000 2.331 248 N HA -0.091 4.649 4.740 0.000 0.000 0.180 248 N C 1.665 177.202 175.510 0.045 0.000 1.019 248 N CA 0.833 53.916 53.050 0.054 0.000 0.881 248 N CB -0.022 38.494 38.487 0.049 0.000 0.972 248 N HN 0.284 nan 8.380 nan 0.000 0.435 249 R N 0.637 121.164 120.500 0.044 0.000 2.075 249 R HA 0.050 4.390 4.340 0.000 0.000 0.232 249 R C 2.289 178.618 176.300 0.048 0.000 1.126 249 R CA 0.737 56.862 56.100 0.042 0.000 0.963 249 R CB -0.256 30.072 30.300 0.046 0.000 0.858 249 R HN 0.145 nan 8.270 nan 0.000 0.435 250 L N 0.321 121.576 121.223 0.053 0.000 2.017 250 L HA -0.198 4.142 4.340 0.000 0.000 0.208 250 L C 2.596 179.497 176.870 0.051 0.000 1.073 250 L CA 1.702 56.574 54.840 0.053 0.000 0.745 250 L CB -0.469 41.623 42.059 0.055 0.000 0.894 250 L HN 0.309 nan 8.230 nan 0.000 0.432 251 S N -1.889 113.841 115.700 0.049 0.000 2.395 251 S HA -0.092 4.378 4.470 0.000 0.000 0.225 251 S C 1.980 176.612 174.600 0.053 0.000 1.027 251 S CA 0.999 59.229 58.200 0.050 0.000 0.965 251 S CB -0.319 62.907 63.200 0.045 0.000 0.812 251 S HN 0.292 nan 8.310 nan 0.000 0.482 252 S N 1.801 117.530 115.700 0.048 0.000 2.481 252 S HA 0.008 4.479 4.470 0.000 0.000 0.231 252 S C 1.765 176.392 174.600 0.045 0.000 0.996 252 S CA 1.224 59.451 58.200 0.045 0.000 0.942 252 S CB -0.380 62.841 63.200 0.035 0.000 0.768 252 S HN 0.919 nan 8.310 nan 0.000 0.520 253 T N -0.731 113.852 114.554 0.047 0.000 3.085 253 T HA 0.606 4.956 4.350 0.000 0.000 0.264 253 T C 0.445 175.177 174.700 0.053 0.000 1.019 253 T CA -0.008 62.120 62.100 0.047 0.000 0.910 253 T CB 0.085 68.979 68.868 0.044 0.000 1.059 253 T HN 0.239 nan 8.240 nan 0.000 0.542 254 A N 1.623 124.479 122.820 0.059 0.000 2.425 254 A HA 0.506 4.826 4.320 0.000 0.000 0.242 254 A C 0.569 178.195 177.584 0.069 0.000 1.077 254 A CA -0.236 51.837 52.037 0.061 0.000 0.781 254 A CB -0.130 18.906 19.000 0.061 0.000 1.020 254 A HN 0.384 nan 8.150 nan 0.000 0.494 255 T N 2.360 116.947 114.554 0.056 0.000 2.737 255 T HA 0.225 4.575 4.350 0.000 0.000 0.296 255 T C -0.177 174.554 174.700 0.052 0.000 0.922 255 T CA 0.473 62.607 62.100 0.057 0.000 1.079 255 T CB -0.383 68.504 68.868 0.032 0.000 0.892 255 T HN 0.411 nan 8.240 nan 0.000 0.514 256 Y N 4.203 124.484 120.300 -0.032 0.000 2.721 256 Y HA 0.090 4.640 4.550 0.000 0.000 0.329 256 Y C 0.659 176.480 175.900 -0.133 0.000 1.211 256 Y CA -0.004 58.062 58.100 -0.056 0.000 1.512 256 Y CB 0.190 38.628 38.460 -0.036 0.000 1.249 256 Y HN 0.630 nan 8.280 nan 0.000 0.549 257 L N 5.397 126.160 121.223 -0.767 0.000 2.817 257 L HA 0.457 4.797 4.340 0.000 0.000 0.248 257 L C 0.952 177.138 176.870 -1.140 0.000 1.133 257 L CA 0.431 54.744 54.840 -0.877 0.000 0.935 257 L CB 0.103 41.506 42.059 -1.094 0.000 1.266 257 L HN 0.925 nan 8.230 nan 0.000 0.535 258 G N -0.338 107.654 108.800 -1.347 0.000 2.350 258 G HA2 -0.064 3.896 3.960 0.000 0.000 0.282 258 G HA3 -0.064 3.896 3.960 0.000 0.000 0.282 258 G C -1.028 173.725 174.900 -0.245 0.000 1.314 258 G CA -0.196 44.541 45.100 -0.605 0.000 0.915 258 G HN -0.141 nan 8.290 nan 0.000 0.499 259 S N -0.246 115.589 115.700 0.225 0.000 2.563 259 S HA 0.309 4.779 4.470 0.000 0.000 0.294 259 S C 2.050 176.835 174.600 0.307 0.000 1.279 259 S CA 1.065 59.456 58.200 0.320 0.000 1.069 259 S CB 0.531 63.980 63.200 0.415 0.000 0.828 259 S HN 2.113 nan 8.310 nan 0.000 0.497 260 S N 5.270 121.111 115.700 0.235 0.000 2.419 260 S HA -0.156 4.314 4.470 0.000 0.000 0.233 260 S C 1.503 176.178 174.600 0.126 0.000 1.016 260 S CA 1.119 59.421 58.200 0.171 0.000 0.974 260 S CB -0.788 62.502 63.200 0.150 0.000 0.786 260 S HN 0.819 nan 8.310 nan 0.000 0.492 261 F N 1.931 121.851 119.950 -0.050 0.000 2.120 261 F HA -0.124 4.403 4.527 0.000 0.000 0.300 261 F C 1.831 177.416 175.800 -0.358 0.000 1.095 261 F CA 1.324 59.181 58.000 -0.240 0.000 1.249 261 F CB -0.449 38.322 39.000 -0.382 0.000 0.995 261 F HN 0.181 nan 8.300 nan 0.000 0.480 262 Y N -3.173 117.094 120.300 -0.054 0.000 2.476 262 Y HA 0.024 4.574 4.550 -0.000 0.000 0.283 262 Y C 1.111 176.699 175.900 -0.519 0.000 1.109 262 Y CA 0.820 58.706 58.100 -0.356 0.000 1.246 262 Y CB -0.297 37.935 38.460 -0.381 0.000 1.068 262 Y HN 0.044 nan 8.280 nan 0.000 0.552 263 Y N -1.304 119.010 120.300 0.023 0.000 2.499 263 Y HA 0.401 4.951 4.550 0.000 0.000 0.253 263 Y C 1.652 177.515 175.900 -0.060 0.000 1.105 263 Y CA -0.246 57.825 58.100 -0.048 0.000 1.240 263 Y CB 0.411 38.804 38.460 -0.111 0.000 1.289 263 Y HN 0.082 nan 8.280 nan 0.000 0.534 264 G N 1.272 110.116 108.800 0.073 0.000 2.614 264 G HA2 -0.364 3.596 3.960 0.000 0.000 0.303 264 G HA3 -0.364 3.596 3.960 0.000 0.000 0.303 264 G C 1.143 176.093 174.900 0.084 0.000 1.270 264 G CA 0.618 45.751 45.100 0.055 0.000 0.988 264 G HN 0.183 nan 8.290 nan 0.000 0.551 265 K N 2.448 122.894 120.400 0.077 0.000 2.486 265 K HA 0.326 4.646 4.320 0.000 0.000 0.194 265 K C 1.441 178.083 176.600 0.070 0.000 1.033 265 K CA 1.534 57.881 56.287 0.100 0.000 1.004 265 K CB -0.237 32.318 32.500 0.093 0.000 0.798 265 K HN 1.965 nan 8.250 nan 0.000 0.495 266 G N 1.045 109.870 108.800 0.042 0.000 2.384 266 G HA2 -0.193 3.767 3.960 0.000 0.000 0.204 266 G HA3 -0.193 3.767 3.960 0.000 0.000 0.204 266 G C -1.468 173.453 174.900 0.035 0.000 1.237 266 G CA -0.602 44.500 45.100 0.003 0.000 1.060 266 G HN 0.121 nan 8.290 nan 0.000 0.514 267 L N 1.701 122.935 121.223 0.019 0.000 2.360 267 L HA 0.629 4.969 4.340 0.000 0.000 0.276 267 L C 1.241 178.138 176.870 0.045 0.000 1.121 267 L CA -0.388 54.475 54.840 0.037 0.000 0.845 267 L CB 0.144 42.221 42.059 0.030 0.000 1.143 267 L HN 0.843 nan 8.230 nan 0.000 0.452 268 I N 2.111 122.713 120.570 0.053 0.000 2.752 268 I HA 0.209 4.379 4.170 0.000 0.000 0.287 268 I C 0.065 176.219 176.117 0.060 0.000 1.188 268 I CA 0.219 61.554 61.300 0.058 0.000 1.427 268 I CB 0.219 38.258 38.000 0.064 0.000 1.365 268 I HN 0.729 nan 8.210 nan 0.000 0.585 269 N N 5.445 124.180 118.700 0.057 0.000 2.623 269 N HA 0.155 4.895 4.740 0.000 0.000 0.256 269 N C 0.035 175.578 175.510 0.055 0.000 1.045 269 N CA -0.577 52.507 53.050 0.056 0.000 0.863 269 N CB 1.782 40.299 38.487 0.051 0.000 1.182 269 N HN 0.687 nan 8.380 nan 0.000 0.523 270 V N 3.235 123.183 119.914 0.057 0.000 2.667 270 V HA -0.068 4.052 4.120 0.000 0.000 0.252 270 V C 2.006 178.129 176.094 0.049 0.000 1.065 270 V CA 1.906 64.237 62.300 0.053 0.000 1.083 270 V CB -0.288 31.566 31.823 0.052 0.000 0.692 270 V HN 0.751 nan 8.190 nan 0.000 0.468 271 E N 0.119 120.350 120.200 0.051 0.000 2.051 271 E HA -0.211 4.139 4.350 0.000 0.000 0.192 271 E C 2.181 178.811 176.600 0.050 0.000 0.991 271 E CA 1.533 57.964 56.400 0.052 0.000 0.799 271 E CB -0.308 29.423 29.700 0.051 0.000 0.748 271 E HN 0.656 nan 8.360 nan 0.000 0.449 272 A N 1.112 123.962 122.820 0.049 0.000 1.898 272 A HA -0.059 4.261 4.320 0.000 0.000 0.216 272 A C 2.378 179.993 177.584 0.050 0.000 1.181 272 A CA 1.727 53.792 52.037 0.047 0.000 0.620 272 A CB -0.719 18.308 19.000 0.044 0.000 0.819 272 A HN 0.415 nan 8.150 nan 0.000 0.442 273 A N -0.539 122.312 122.820 0.052 0.000 2.019 273 A HA 0.262 4.582 4.320 0.000 0.000 0.219 273 A C 2.114 179.740 177.584 0.071 0.000 1.164 273 A CA 1.709 53.779 52.037 0.056 0.000 0.644 273 A CB -0.579 18.454 19.000 0.055 0.000 0.805 273 A HN 1.093 nan 8.150 nan 0.000 0.449 274 A N -1.035 121.823 122.820 0.064 0.000 2.345 274 A HA 0.280 4.600 4.320 0.000 0.000 0.225 274 A C 1.019 178.678 177.584 0.125 0.000 1.243 274 A CA -0.298 51.776 52.037 0.061 0.000 0.875 274 A CB -0.200 18.775 19.000 -0.041 0.000 0.929 274 A HN 0.626 nan 8.150 nan 0.000 0.502 275 Q N 0.000 119.868 119.800 0.114 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 275 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481