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 3hfs_1_B DATA FIRST_RESID 9 DATA SEQUENCE KKTACVVGGT GFVASLLVKL LLQKGYAVNT TVRDPDNQKK VSHLLELQEL DATA SEQUENCE GDLKIFRADL TDELSFEAPI AGCDFVFHVA TPVHFASEDX XXXMIKPAIQ DATA SEQUENCE GVVNVMKACT RAKSVKRVIL TSSAAAVTIN QLDGTGLVVD EKNWXXXXXX DATA SEQUENCE XXXXPPTWGY PASKTLAEKA AWKFAEENNI DLITVIPTLM AGSSLTSDVP DATA SEQUENCE SSIGLAMSLI TGNEFLINGM KGMQMLSGSV SIAHVEDVCR AHIFVAEKES DATA SEQUENCE ASGRYICCAA NTSVPELAKF LSKRYPQYKV PTDFGDFPPK SKLIISSEKL DATA SEQUENCE VKEGFSFKYG IEEIYDESVE YFKAKGLLQ 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.510 176.600 -0.150 0.000 0.988 9 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 9 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 10 K N 1.928 122.209 120.400 -0.199 0.000 2.613 10 K HA 0.556 4.873 4.320 -0.005 0.000 0.248 10 K C -1.208 175.327 176.600 -0.109 0.000 0.959 10 K CA -0.652 55.473 56.287 -0.270 0.000 0.855 10 K CB 1.799 33.938 32.500 -0.602 0.000 1.143 10 K HN 0.082 nan 8.250 nan 0.000 0.437 11 T N 1.086 115.616 114.554 -0.040 0.000 2.824 11 T HA 0.674 5.021 4.350 -0.005 0.000 0.280 11 T C -0.541 174.227 174.700 0.113 0.000 0.995 11 T CA -0.758 61.379 62.100 0.062 0.000 1.009 11 T CB 1.615 70.495 68.868 0.020 0.000 0.955 11 T HN 0.704 nan 8.240 nan 0.000 0.452 12 A N 1.195 124.148 122.820 0.222 0.000 2.449 12 A HA 0.696 5.013 4.320 -0.005 0.000 0.302 12 A C -0.663 177.057 177.584 0.227 0.000 1.048 12 A CA -0.757 51.447 52.037 0.279 0.000 0.708 12 A CB 1.353 20.614 19.000 0.435 0.000 1.274 12 A HN 0.963 nan 8.150 nan 0.000 0.410 13 C N 2.198 121.632 119.300 0.222 0.000 2.351 13 C HA 0.753 5.211 4.460 -0.005 0.000 0.326 13 C C -0.565 174.597 174.990 0.286 0.000 1.272 13 C CA -0.174 58.951 59.018 0.178 0.000 1.650 13 C CB 0.128 27.913 27.740 0.075 0.000 2.257 13 C HN 0.701 nan 8.230 nan 0.000 0.505 14 V N 7.459 127.507 119.914 0.223 0.000 2.378 14 V HA 0.384 4.501 4.120 -0.005 0.000 0.288 14 V C 0.120 176.319 176.094 0.174 0.000 1.016 14 V CA -0.467 61.959 62.300 0.211 0.000 0.840 14 V CB 1.169 33.044 31.823 0.086 0.000 0.994 14 V HN 0.748 nan 8.190 nan 0.000 0.431 15 V N 3.020 123.046 119.914 0.187 0.000 2.953 15 V HA 0.629 4.746 4.120 -0.005 0.000 0.304 15 V C 1.235 177.458 176.094 0.215 0.000 1.073 15 V CA 0.427 62.840 62.300 0.189 0.000 1.064 15 V CB 1.196 33.066 31.823 0.079 0.000 1.047 15 V HN 1.291 nan 8.190 nan 0.000 0.478 16 G N 2.919 111.857 108.800 0.229 0.000 2.296 16 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.263 16 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.263 16 G C 0.844 175.850 174.900 0.178 0.000 0.887 16 G CA 0.215 45.441 45.100 0.210 0.000 1.318 16 G HN 1.506 nan 8.290 nan 0.000 0.403 17 G N 0.200 109.104 108.800 0.173 0.000 2.744 17 G HA2 0.164 4.121 3.960 -0.005 0.000 0.211 17 G HA3 0.164 4.121 3.960 -0.005 0.000 0.211 17 G C 1.524 176.568 174.900 0.240 0.000 1.143 17 G CA 1.609 46.810 45.100 0.168 0.000 0.788 17 G HN 1.231 nan 8.290 nan 0.000 0.534 18 T N -1.270 113.439 114.554 0.258 0.000 3.129 18 T HA 0.316 4.664 4.350 -0.005 0.000 0.251 18 T C 1.454 176.309 174.700 0.259 0.000 1.117 18 T CA 0.074 62.377 62.100 0.338 0.000 1.034 18 T CB 0.532 69.571 68.868 0.286 0.000 0.968 18 T HN 0.234 nan 8.240 nan 0.000 0.526 19 G N 0.815 109.748 108.800 0.223 0.000 2.484 19 G HA2 0.307 4.265 3.960 -0.005 0.000 0.235 19 G HA3 0.307 4.265 3.960 -0.005 0.000 0.235 19 G C 0.342 175.370 174.900 0.213 0.000 1.282 19 G CA -0.587 44.648 45.100 0.225 0.000 0.857 19 G HN 0.126 nan 8.290 nan 0.000 0.571 20 F N 2.324 122.351 119.950 0.128 0.000 2.069 20 F HA -0.179 4.345 4.527 -0.006 0.000 0.298 20 F C 2.444 178.231 175.800 -0.021 0.000 1.113 20 F CA 2.055 60.096 58.000 0.069 0.000 1.214 20 F CB -0.556 38.504 39.000 0.099 0.000 0.978 20 F HN 0.154 nan 8.300 nan 0.000 0.474 21 V N 0.901 120.642 119.914 -0.289 0.000 2.237 21 V HA -0.268 3.850 4.120 -0.005 0.000 0.245 21 V C 2.847 178.767 176.094 -0.290 0.000 1.046 21 V CA 2.080 64.122 62.300 -0.430 0.000 1.007 21 V CB -1.816 29.807 31.823 -0.333 0.000 0.638 21 V HN 0.503 nan 8.190 nan 0.000 0.445 22 A N 1.081 123.807 122.820 -0.157 0.000 1.883 22 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 22 A C 2.547 180.079 177.584 -0.087 0.000 1.186 22 A CA 2.784 54.753 52.037 -0.114 0.000 0.624 22 A CB -1.044 17.956 19.000 -0.001 0.000 0.822 22 A HN 0.716 nan 8.150 nan 0.000 0.444 23 S N -0.381 115.299 115.700 -0.033 0.000 2.374 23 S HA -0.199 4.268 4.470 -0.005 0.000 0.227 23 S C 1.737 176.298 174.600 -0.065 0.000 1.037 23 S CA 1.689 59.887 58.200 -0.002 0.000 1.024 23 S CB -0.608 62.561 63.200 -0.052 0.000 0.861 23 S HN 0.347 nan 8.310 nan 0.000 0.456 24 L N 0.983 122.119 121.223 -0.146 0.000 2.240 24 L HA 0.292 4.629 4.340 -0.005 0.000 0.211 24 L C 2.232 178.986 176.870 -0.192 0.000 1.106 24 L CA 1.007 55.748 54.840 -0.167 0.000 0.793 24 L CB -0.609 41.309 42.059 -0.234 0.000 0.927 24 L HN 0.336 nan 8.230 nan 0.000 0.446 25 L N -2.223 118.846 121.223 -0.257 0.000 2.017 25 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 25 L C 2.416 179.136 176.870 -0.250 0.000 1.073 25 L CA 1.038 55.671 54.840 -0.346 0.000 0.745 25 L CB -0.597 41.150 42.059 -0.520 0.000 0.894 25 L HN 0.051 nan 8.230 nan 0.000 0.432 26 V N 0.537 120.358 119.914 -0.157 0.000 2.220 26 V HA -0.422 3.695 4.120 -0.005 0.000 0.250 26 V C 2.594 178.663 176.094 -0.043 0.000 1.056 26 V CA 2.544 64.805 62.300 -0.065 0.000 1.016 26 V CB -0.631 31.194 31.823 0.004 0.000 0.639 26 V HN 0.499 nan 8.190 nan 0.000 0.446 27 K N -0.408 119.972 120.400 -0.034 0.000 2.001 27 K HA -0.247 4.070 4.320 -0.005 0.000 0.214 27 K C 2.075 178.661 176.600 -0.023 0.000 1.050 27 K CA 2.112 58.392 56.287 -0.012 0.000 0.934 27 K CB -0.474 32.019 32.500 -0.011 0.000 0.718 27 K HN 0.262 nan 8.250 nan 0.000 0.443 28 L N 1.118 122.303 121.223 -0.063 0.000 2.081 28 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 28 L C 2.231 179.075 176.870 -0.042 0.000 1.080 28 L CA 1.464 56.269 54.840 -0.059 0.000 0.754 28 L CB -0.332 41.664 42.059 -0.104 0.000 0.893 28 L HN 0.291 nan 8.230 nan 0.000 0.433 29 L N -1.840 119.331 121.223 -0.087 0.000 2.023 29 L HA -0.217 4.120 4.340 -0.005 0.000 0.205 29 L C 2.376 179.329 176.870 0.138 0.000 1.073 29 L CA 1.023 55.816 54.840 -0.078 0.000 0.745 29 L CB -0.453 41.479 42.059 -0.212 0.000 0.900 29 L HN 0.201 nan 8.230 nan 0.000 0.435 30 L N -0.537 120.745 121.223 0.098 0.000 2.051 30 L HA -0.313 4.024 4.340 -0.005 0.000 0.214 30 L C 2.648 179.583 176.870 0.109 0.000 1.076 30 L CA 1.520 56.430 54.840 0.116 0.000 0.758 30 L CB -0.609 41.494 42.059 0.074 0.000 0.890 30 L HN 0.421 nan 8.230 nan 0.000 0.433 31 Q N 0.046 119.895 119.800 0.083 0.000 2.291 31 Q HA -0.162 4.175 4.340 -0.005 0.000 0.205 31 Q C 2.176 178.234 176.000 0.096 0.000 0.970 31 Q CA 1.558 57.403 55.803 0.070 0.000 0.876 31 Q CB -0.181 28.584 28.738 0.046 0.000 0.935 31 Q HN 0.562 nan 8.270 nan 0.000 0.455 32 K N 0.496 120.994 120.400 0.165 0.000 2.476 32 K HA 0.212 4.529 4.320 -0.005 0.000 0.196 32 K C 1.012 177.715 176.600 0.171 0.000 1.025 32 K CA 0.593 57.013 56.287 0.223 0.000 1.138 32 K CB -0.735 32.000 32.500 0.392 0.000 0.860 32 K HN 0.421 nan 8.250 nan 0.000 0.515 33 G N -0.037 108.835 108.800 0.119 0.000 2.198 33 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.260 33 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.260 33 G C 0.100 174.997 174.900 -0.006 0.000 1.025 33 G CA 0.317 45.438 45.100 0.035 0.000 0.769 33 G HN 0.594 nan 8.290 nan 0.000 0.507 34 Y N 0.312 120.637 120.300 0.041 0.000 2.326 34 Y HA 0.485 5.028 4.550 -0.011 0.000 0.333 34 Y C 0.967 176.895 175.900 0.046 0.000 1.240 34 Y CA 0.333 58.464 58.100 0.052 0.000 1.365 34 Y CB 1.103 39.615 38.460 0.086 0.000 1.289 34 Y HN 0.463 nan 8.280 nan 0.000 0.548 35 A N 2.958 125.879 122.820 0.169 0.000 2.289 35 A HA 0.654 4.971 4.320 -0.005 0.000 0.298 35 A C -1.118 176.583 177.584 0.194 0.000 1.208 35 A CA -0.456 51.664 52.037 0.138 0.000 0.845 35 A CB 0.123 19.170 19.000 0.079 0.000 1.125 35 A HN 0.504 nan 8.150 nan 0.000 0.517 36 V N 3.486 123.500 119.914 0.166 0.000 2.760 36 V HA 0.444 4.561 4.120 -0.005 0.000 0.309 36 V C -1.038 175.152 176.094 0.159 0.000 1.077 36 V CA -0.883 61.517 62.300 0.166 0.000 0.910 36 V CB 2.217 34.123 31.823 0.139 0.000 1.008 36 V HN 0.987 nan 8.190 nan 0.000 0.424 37 N N 1.318 120.119 118.700 0.169 0.000 2.229 37 N HA 0.754 5.491 4.740 -0.005 0.000 0.298 37 N C -0.817 174.796 175.510 0.172 0.000 1.114 37 N CA -0.590 52.586 53.050 0.209 0.000 0.776 37 N CB 2.240 40.897 38.487 0.284 0.000 1.501 37 N HN 0.668 nan 8.380 nan 0.000 0.474 38 T N -0.923 113.745 114.554 0.190 0.000 2.909 38 T HA 0.629 4.976 4.350 -0.005 0.000 0.299 38 T C -0.588 174.226 174.700 0.190 0.000 1.073 38 T CA -0.556 61.644 62.100 0.167 0.000 0.999 38 T CB 0.798 69.749 68.868 0.139 0.000 1.098 38 T HN 0.600 nan 8.240 nan 0.000 0.477 39 T N 0.508 115.175 114.554 0.189 0.000 2.881 39 T HA 0.780 5.127 4.350 -0.005 0.000 0.278 39 T C 0.036 174.831 174.700 0.159 0.000 0.982 39 T CA -0.211 62.000 62.100 0.185 0.000 0.989 39 T CB 1.016 70.016 68.868 0.219 0.000 1.058 39 T HN 1.231 nan 8.240 nan 0.000 0.529 40 V N -1.075 118.911 119.914 0.120 0.000 3.077 40 V HA 0.634 4.752 4.120 -0.005 0.000 0.299 40 V C 1.033 177.169 176.094 0.070 0.000 1.276 40 V CA -0.748 61.615 62.300 0.104 0.000 0.993 40 V CB 1.249 33.120 31.823 0.081 0.000 1.076 40 V HN 0.913 nan 8.190 nan 0.000 0.434 41 R N 1.674 122.220 120.500 0.078 0.000 2.070 41 R HA 0.136 4.473 4.340 -0.005 0.000 0.233 41 R C 0.803 177.121 176.300 0.030 0.000 1.137 41 R CA 2.567 58.700 56.100 0.055 0.000 0.945 41 R CB -1.019 29.325 30.300 0.073 0.000 0.845 41 R HN 1.819 nan 8.270 nan 0.000 0.430 42 D N -0.968 119.451 120.400 0.032 0.000 2.336 42 D HA 0.446 5.083 4.640 -0.005 0.000 0.248 42 D C -1.980 174.326 176.300 0.010 0.000 1.326 42 D CA -1.022 52.987 54.000 0.016 0.000 0.973 42 D CB 1.256 42.066 40.800 0.015 0.000 1.255 42 D HN 0.242 nan 8.370 nan 0.000 0.558 43 P HA -0.021 nan 4.420 nan 0.000 0.223 43 P C 1.619 178.908 177.300 -0.017 0.000 1.144 43 P CA 1.744 64.838 63.100 -0.010 0.000 0.783 43 P CB 0.003 31.694 31.700 -0.016 0.000 0.771 44 D N -0.420 119.973 120.400 -0.012 0.000 2.133 44 D HA -0.213 4.424 4.640 -0.005 0.000 0.195 44 D C 1.140 177.431 176.300 -0.015 0.000 0.997 44 D CA 1.031 55.023 54.000 -0.013 0.000 0.840 44 D CB -1.104 39.691 40.800 -0.009 0.000 0.947 44 D HN 0.179 nan 8.370 nan 0.000 0.452 45 N N 0.574 119.267 118.700 -0.011 0.000 2.406 45 N HA 0.304 5.041 4.740 -0.005 0.000 0.265 45 N C 1.379 176.874 175.510 -0.024 0.000 1.203 45 N CA 0.913 53.955 53.050 -0.013 0.000 0.945 45 N CB 0.884 39.368 38.487 -0.005 0.000 1.165 45 N HN 0.520 nan 8.380 nan 0.000 0.485 46 Q N 3.590 123.375 119.800 -0.024 0.000 2.119 46 Q HA -0.179 4.158 4.340 -0.005 0.000 0.201 46 Q C 2.264 178.244 176.000 -0.032 0.000 0.972 46 Q CA 2.314 58.099 55.803 -0.030 0.000 0.847 46 Q CB -1.101 27.623 28.738 -0.023 0.000 0.903 46 Q HN 0.830 nan 8.270 nan 0.000 0.433 47 K N 0.521 120.907 120.400 -0.024 0.000 1.985 47 K HA -0.040 4.277 4.320 -0.005 0.000 0.210 47 K C 2.602 179.193 176.600 -0.014 0.000 1.047 47 K CA 2.610 58.886 56.287 -0.019 0.000 0.932 47 K CB -1.520 30.968 32.500 -0.021 0.000 0.716 47 K HN 0.847 nan 8.250 nan 0.000 0.439 48 K N 0.419 120.809 120.400 -0.016 0.000 2.283 48 K HA 0.401 4.718 4.320 -0.005 0.000 0.202 48 K C 2.514 179.080 176.600 -0.057 0.000 1.048 48 K CA 1.642 57.934 56.287 0.008 0.000 0.948 48 K CB -1.229 31.278 32.500 0.013 0.000 0.742 48 K HN 0.853 nan 8.250 nan 0.000 0.458 49 V N -0.252 119.584 119.914 -0.130 0.000 2.878 49 V HA 0.216 4.333 4.120 -0.005 0.000 0.250 49 V C 2.755 178.639 176.094 -0.350 0.000 1.075 49 V CA 1.988 64.134 62.300 -0.258 0.000 1.096 49 V CB -1.008 30.735 31.823 -0.134 0.000 0.724 49 V HN 0.566 nan 8.190 nan 0.000 0.467 50 S N 1.532 117.125 115.700 -0.178 0.000 2.414 50 S HA -0.400 4.067 4.470 -0.005 0.000 0.241 50 S C 1.934 176.490 174.600 -0.074 0.000 1.079 50 S CA 2.436 60.579 58.200 -0.095 0.000 1.087 50 S CB -1.081 62.110 63.200 -0.014 0.000 0.927 50 S HN 0.991 nan 8.310 nan 0.000 0.456 51 H N -0.123 118.949 119.070 0.002 0.000 2.423 51 H HA 0.116 4.673 4.556 0.001 0.000 0.297 51 H C 2.065 177.401 175.328 0.014 0.000 1.075 51 H CA 1.063 57.117 56.048 0.010 0.000 1.342 51 H CB -0.513 29.256 29.762 0.012 0.000 1.395 51 H HN 0.528 nan 8.280 nan 0.000 0.530 52 L N 0.757 121.780 121.223 -0.334 0.000 2.093 52 L HA -0.148 4.189 4.340 -0.005 0.000 0.208 52 L C 3.108 179.947 176.870 -0.051 0.000 1.085 52 L CA 0.522 55.286 54.840 -0.127 0.000 0.755 52 L CB -0.358 41.588 42.059 -0.188 0.000 0.904 52 L HN 0.112 nan 8.230 nan 0.000 0.435 53 L N 0.130 121.310 121.223 -0.071 0.000 1.956 53 L HA -0.267 4.070 4.340 -0.005 0.000 0.216 53 L C 3.238 180.106 176.870 -0.004 0.000 1.073 53 L CA 2.373 57.193 54.840 -0.033 0.000 0.762 53 L CB -2.101 39.937 42.059 -0.035 0.000 0.889 53 L HN 0.630 nan 8.230 nan 0.000 0.433 54 E N -0.814 119.391 120.200 0.008 0.000 2.233 54 E HA -0.279 4.069 4.350 -0.005 0.000 0.199 54 E C 2.013 178.632 176.600 0.030 0.000 1.004 54 E CA 1.962 58.376 56.400 0.024 0.000 0.819 54 E CB -0.841 28.883 29.700 0.039 0.000 0.738 54 E HN 0.670 nan 8.360 nan 0.000 0.478 55 L N -0.769 120.476 121.223 0.035 0.000 2.313 55 L HA -0.121 4.216 4.340 -0.005 0.000 0.214 55 L C 2.891 179.782 176.870 0.034 0.000 1.119 55 L CA 1.111 55.975 54.840 0.040 0.000 0.809 55 L CB -0.113 41.978 42.059 0.054 0.000 0.933 55 L HN 0.367 nan 8.230 nan 0.000 0.449 56 Q N 0.232 120.047 119.800 0.025 0.000 2.181 56 Q HA -0.238 4.099 4.340 -0.005 0.000 0.205 56 Q C 2.404 178.418 176.000 0.023 0.000 0.980 56 Q CA 2.123 57.940 55.803 0.023 0.000 0.862 56 Q CB -0.215 28.531 28.738 0.013 0.000 0.905 56 Q HN 0.623 nan 8.270 nan 0.000 0.429 57 E N -0.090 120.123 120.200 0.021 0.000 2.219 57 E HA -0.172 4.175 4.350 -0.005 0.000 0.198 57 E C 1.827 178.441 176.600 0.024 0.000 0.998 57 E CA 1.592 58.004 56.400 0.020 0.000 0.818 57 E CB -1.011 28.701 29.700 0.020 0.000 0.741 57 E HN 0.237 nan 8.360 nan 0.000 0.477 58 L N -1.495 119.746 121.223 0.030 0.000 2.418 58 L HA 0.524 4.861 4.340 -0.005 0.000 0.218 58 L C 1.586 178.479 176.870 0.039 0.000 1.125 58 L CA 0.761 55.622 54.840 0.034 0.000 0.835 58 L CB -0.857 41.224 42.059 0.037 0.000 0.953 58 L HN 0.989 nan 8.230 nan 0.000 0.454 59 G N -2.475 106.348 108.800 0.039 0.000 2.344 59 G HA2 0.348 4.305 3.960 -0.005 0.000 0.282 59 G HA3 0.348 4.305 3.960 -0.005 0.000 0.282 59 G C -1.079 173.848 174.900 0.044 0.000 1.281 59 G CA -0.137 44.989 45.100 0.043 0.000 0.877 59 G HN 0.134 nan 8.290 nan 0.000 0.494 60 D N -0.155 120.276 120.400 0.052 0.000 2.517 60 D HA 0.543 5.180 4.640 -0.005 0.000 0.220 60 D C 0.021 176.364 176.300 0.071 0.000 1.158 60 D CA 0.074 54.106 54.000 0.053 0.000 0.992 60 D CB 0.854 41.683 40.800 0.049 0.000 1.058 60 D HN 0.862 nan 8.370 nan 0.000 0.516 61 L N 0.597 121.859 121.223 0.064 0.000 2.265 61 L HA 0.465 4.802 4.340 -0.005 0.000 0.289 61 L C -0.115 176.798 176.870 0.071 0.000 1.033 61 L CA -0.735 54.152 54.840 0.078 0.000 0.814 61 L CB 1.363 43.462 42.059 0.066 0.000 1.203 61 L HN 0.159 nan 8.230 nan 0.000 0.423 62 K N 4.555 125.021 120.400 0.110 0.000 2.211 62 K HA 0.522 4.839 4.320 -0.005 0.000 0.275 62 K C -0.921 175.761 176.600 0.136 0.000 1.024 62 K CA -0.470 55.867 56.287 0.084 0.000 0.887 62 K CB 1.568 34.137 32.500 0.116 0.000 1.084 62 K HN 0.433 nan 8.250 nan 0.000 0.463 63 I N 4.794 125.385 120.570 0.034 0.000 2.307 63 I HA 0.295 4.462 4.170 -0.005 0.000 0.289 63 I C -0.364 175.766 176.117 0.022 0.000 1.021 63 I CA -0.750 60.595 61.300 0.075 0.000 1.224 63 I CB -0.458 37.555 38.000 0.021 0.000 1.376 63 I HN 0.502 nan 8.210 nan 0.000 0.470 64 F N 3.277 123.233 119.950 0.010 0.000 2.399 64 F HA 0.587 5.117 4.527 0.005 0.000 0.328 64 F C 0.865 176.651 175.800 -0.024 0.000 1.084 64 F CA -0.405 57.590 58.000 -0.009 0.000 1.053 64 F CB 1.230 40.226 39.000 -0.006 0.000 1.209 64 F HN 0.408 nan 8.300 nan 0.000 0.502 65 R N 1.663 122.243 120.500 0.133 0.000 2.346 65 R HA 0.896 5.233 4.340 -0.005 0.000 0.311 65 R C -1.241 175.042 176.300 -0.028 0.000 0.983 65 R CA -0.295 55.830 56.100 0.041 0.000 0.880 65 R CB 0.548 30.849 30.300 0.002 0.000 1.100 65 R HN 1.001 nan 8.270 nan 0.000 0.453 66 A N 2.922 125.676 122.820 -0.111 0.000 2.594 66 A HA 0.465 4.782 4.320 -0.005 0.000 0.296 66 A C -1.766 175.631 177.584 -0.312 0.000 1.056 66 A CA -0.731 51.082 52.037 -0.373 0.000 0.693 66 A CB 1.911 20.458 19.000 -0.755 0.000 1.278 66 A HN 0.821 nan 8.150 nan 0.000 0.408 67 D N 1.551 121.750 120.400 -0.336 0.000 2.350 67 D HA 0.428 5.065 4.640 -0.005 0.000 0.245 67 D C 0.596 177.012 176.300 0.195 0.000 1.036 67 D CA -0.535 53.449 54.000 -0.027 0.000 0.848 67 D CB 1.772 42.565 40.800 -0.011 0.000 1.307 67 D HN 0.427 nan 8.370 nan 0.000 0.469 68 L N 2.212 123.643 121.223 0.347 0.000 2.450 68 L HA -0.114 4.223 4.340 -0.005 0.000 0.224 68 L C 1.977 178.986 176.870 0.232 0.000 1.149 68 L CA 0.813 55.867 54.840 0.357 0.000 0.816 68 L CB -0.158 42.010 42.059 0.182 0.000 0.932 68 L HN 0.458 nan 8.230 nan 0.000 0.449 69 T N -1.956 112.699 114.554 0.167 0.000 2.851 69 T HA -0.093 4.254 4.350 -0.005 0.000 0.262 69 T C 0.649 175.416 174.700 0.112 0.000 1.043 69 T CA 0.738 62.902 62.100 0.106 0.000 1.140 69 T CB -0.050 68.858 68.868 0.067 0.000 0.872 69 T HN 0.150 nan 8.240 nan 0.000 0.446 70 D N 0.787 121.255 120.400 0.113 0.000 2.381 70 D HA 0.453 5.090 4.640 -0.005 0.000 0.235 70 D C 0.818 177.192 176.300 0.122 0.000 1.068 70 D CA -0.125 53.914 54.000 0.066 0.000 0.832 70 D CB 1.285 42.079 40.800 -0.010 0.000 1.101 70 D HN 0.252 nan 8.370 nan 0.000 0.515 71 E N 2.944 123.234 120.200 0.150 0.000 2.274 71 E HA -0.007 4.340 4.350 -0.005 0.000 0.194 71 E C 2.183 178.873 176.600 0.149 0.000 0.996 71 E CA 1.299 57.829 56.400 0.216 0.000 0.840 71 E CB -1.006 28.761 29.700 0.112 0.000 0.772 71 E HN 0.558 nan 8.360 nan 0.000 0.491 72 L N 0.543 121.799 121.223 0.055 0.000 2.240 72 L HA 0.028 4.365 4.340 -0.005 0.000 0.211 72 L C 2.830 179.675 176.870 -0.042 0.000 1.106 72 L CA 2.325 57.175 54.840 0.017 0.000 0.793 72 L CB -1.363 40.700 42.059 0.008 0.000 0.927 72 L HN 0.486 nan 8.230 nan 0.000 0.446 73 S N -0.151 115.461 115.700 -0.146 0.000 2.383 73 S HA -0.185 4.282 4.470 -0.005 0.000 0.229 73 S C 1.871 176.243 174.600 -0.381 0.000 1.030 73 S CA 1.616 59.625 58.200 -0.318 0.000 1.002 73 S CB -0.704 62.152 63.200 -0.574 0.000 0.829 73 S HN 0.731 nan 8.310 nan 0.000 0.467 74 F N 2.061 121.975 119.950 -0.060 0.000 2.512 74 F HA 0.216 4.740 4.527 -0.006 0.000 0.296 74 F C 2.851 178.576 175.800 -0.126 0.000 1.110 74 F CA 0.453 58.388 58.000 -0.108 0.000 1.446 74 F CB -1.169 37.759 39.000 -0.120 0.000 1.092 74 F HN 0.295 nan 8.300 nan 0.000 0.554 75 E N 1.087 121.320 120.200 0.054 0.000 2.118 75 E HA -0.156 4.191 4.350 -0.005 0.000 0.195 75 E C 2.294 178.862 176.600 -0.054 0.000 0.992 75 E CA 1.407 57.811 56.400 0.007 0.000 0.804 75 E CB -1.114 28.596 29.700 0.017 0.000 0.741 75 E HN 0.399 nan 8.360 nan 0.000 0.458 76 A N 1.269 124.039 122.820 -0.084 0.000 1.834 76 A HA -0.046 4.271 4.320 -0.005 0.000 0.216 76 A C 0.670 177.944 177.584 -0.517 0.000 1.203 76 A CA 2.064 54.027 52.037 -0.123 0.000 0.621 76 A CB -1.362 17.681 19.000 0.071 0.000 0.841 76 A HN 0.485 nan 8.150 nan 0.000 0.446 77 P HA -0.071 nan 4.420 nan 0.000 0.216 77 P C 1.453 178.501 177.300 -0.419 0.000 1.153 77 P CA 2.072 64.490 63.100 -1.137 0.000 0.848 77 P CB -0.321 30.941 31.700 -0.730 0.000 0.787 78 I N -1.676 118.768 120.570 -0.210 0.000 3.334 78 I HA 0.348 4.515 4.170 -0.005 0.000 0.282 78 I C 1.272 177.345 176.117 -0.074 0.000 1.313 78 I CA 0.597 61.841 61.300 -0.093 0.000 1.396 78 I CB -1.860 36.114 38.000 -0.043 0.000 1.054 78 I HN 0.019 nan 8.210 nan 0.000 0.495 79 A N -0.191 122.572 122.820 -0.095 0.000 2.292 79 A HA 0.673 4.990 4.320 -0.005 0.000 0.319 79 A C 1.452 179.018 177.584 -0.031 0.000 1.206 79 A CA 0.275 52.283 52.037 -0.048 0.000 0.835 79 A CB 0.405 19.385 19.000 -0.033 0.000 1.164 79 A HN 2.101 nan 8.150 nan 0.000 0.505 80 G N 0.539 109.327 108.800 -0.019 0.000 2.258 80 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.233 80 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.233 80 G C 0.406 175.290 174.900 -0.026 0.000 1.006 80 G CA 0.113 45.206 45.100 -0.013 0.000 0.620 80 G HN 1.125 nan 8.290 nan 0.000 0.511 81 C N 1.787 121.070 119.300 -0.029 0.000 2.452 81 C HA 0.541 4.999 4.460 -0.005 0.000 0.379 81 C C 1.593 176.537 174.990 -0.077 0.000 1.275 81 C CA 0.335 59.334 59.018 -0.031 0.000 2.056 81 C CB 0.884 28.626 27.740 0.003 0.000 2.506 81 C HN 0.509 nan 8.230 nan 0.000 0.560 82 D N 0.613 120.907 120.400 -0.177 0.000 2.149 82 D HA 0.030 4.667 4.640 -0.005 0.000 0.201 82 D C -0.156 175.997 176.300 -0.245 0.000 0.972 82 D CA 1.408 55.205 54.000 -0.339 0.000 0.835 82 D CB 0.033 40.418 40.800 -0.692 0.000 0.966 82 D HN 0.414 nan 8.370 nan 0.000 0.476 83 F N -0.354 119.578 119.950 -0.030 0.000 2.529 83 F HA 0.586 5.109 4.527 -0.006 0.000 0.320 83 F C 0.377 176.048 175.800 -0.215 0.000 1.118 83 F CA -2.133 55.755 58.000 -0.187 0.000 0.915 83 F CB 1.003 39.839 39.000 -0.273 0.000 1.161 83 F HN -0.263 nan 8.300 nan 0.000 0.445 84 V N 3.451 123.308 119.914 -0.095 0.000 2.370 84 V HA 0.673 4.790 4.120 -0.005 0.000 0.283 84 V C -1.358 174.580 176.094 -0.259 0.000 1.023 84 V CA -0.884 61.350 62.300 -0.109 0.000 0.857 84 V CB 0.901 32.672 31.823 -0.087 0.000 0.985 84 V HN 0.545 nan 8.190 nan 0.000 0.443 85 F N 4.197 124.171 119.950 0.040 0.000 2.444 85 F HA 0.595 5.119 4.527 -0.006 0.000 0.342 85 F C 0.184 176.029 175.800 0.075 0.000 1.121 85 F CA -0.308 57.714 58.000 0.036 0.000 0.997 85 F CB 1.440 40.451 39.000 0.019 0.000 1.130 85 F HN 0.704 nan 8.300 nan 0.000 0.454 86 H N 2.559 121.689 119.070 0.100 0.000 2.600 86 H HA 0.588 5.140 4.556 -0.006 0.000 0.357 86 H C -1.570 173.780 175.328 0.037 0.000 1.106 86 H CA -0.858 55.199 56.048 0.015 0.000 1.193 86 H CB 2.221 31.922 29.762 -0.102 0.000 1.594 86 H HN 0.414 nan 8.280 nan 0.000 0.526 87 V N 5.355 125.109 119.914 -0.267 0.000 2.277 87 V HA 0.140 4.257 4.120 -0.005 0.000 0.269 87 V C 1.136 176.902 176.094 -0.546 0.000 1.036 87 V CA 0.370 62.501 62.300 -0.281 0.000 0.821 87 V CB 0.302 32.054 31.823 -0.119 0.000 1.052 87 V HN 0.960 nan 8.190 nan 0.000 0.462 88 A N 4.087 126.590 122.820 -0.528 0.000 2.019 88 A HA -0.058 4.259 4.320 -0.005 0.000 0.219 88 A C 1.393 178.858 177.584 -0.198 0.000 1.164 88 A CA 1.770 53.549 52.037 -0.431 0.000 0.644 88 A CB -0.193 18.674 19.000 -0.222 0.000 0.805 88 A HN 0.841 nan 8.150 nan 0.000 0.449 89 T N -1.695 112.777 114.554 -0.136 0.000 3.317 89 T HA 0.535 4.882 4.350 -0.005 0.000 0.361 89 T C -3.148 171.523 174.700 -0.048 0.000 1.499 89 T CA -1.798 60.261 62.100 -0.068 0.000 1.529 89 T CB 0.989 69.832 68.868 -0.041 0.000 0.997 89 T HN 0.010 nan 8.240 nan 0.000 0.624 90 P HA 0.281 nan 4.420 nan 0.000 0.271 90 P C 0.419 177.688 177.300 -0.052 0.000 1.220 90 P CA -0.487 62.595 63.100 -0.030 0.000 0.768 90 P CB 0.742 32.437 31.700 -0.009 0.000 0.848 91 V N 3.541 123.435 119.914 -0.034 0.000 2.901 91 V HA -0.011 4.106 4.120 -0.005 0.000 0.307 91 V C 0.466 176.320 176.094 -0.402 0.000 1.084 91 V CA 0.745 62.989 62.300 -0.094 0.000 1.184 91 V CB -0.211 31.630 31.823 0.029 0.000 0.941 91 V HN 0.704 nan 8.190 nan 0.000 0.493 92 H N 4.020 122.746 119.070 -0.574 0.000 2.768 92 H HA 0.736 5.290 4.556 -0.004 0.000 0.371 92 H C -1.169 173.784 175.328 -0.624 0.000 1.151 92 H CA -1.026 54.589 56.048 -0.723 0.000 1.165 92 H CB 1.741 31.331 29.762 -0.286 0.000 1.722 92 H HN 0.447 nan 8.280 nan 0.000 0.543 93 F N 1.806 121.325 119.950 -0.718 0.000 2.623 93 F HA 0.553 5.078 4.527 -0.004 0.000 0.323 93 F C 0.072 175.635 175.800 -0.395 0.000 1.158 93 F CA -1.056 56.683 58.000 -0.435 0.000 1.030 93 F CB 1.162 40.047 39.000 -0.193 0.000 1.280 93 F HN 0.867 nan 8.300 nan 0.000 0.474 94 A N 1.330 124.143 122.820 -0.012 0.000 2.364 94 A HA 0.191 4.508 4.320 -0.005 0.000 0.288 94 A C 0.228 177.821 177.584 0.016 0.000 1.433 94 A CA 1.423 53.469 52.037 0.015 0.000 0.757 94 A CB -1.950 17.057 19.000 0.012 0.000 1.098 94 A HN 2.183 nan 8.150 nan 0.000 0.380 95 S N -1.575 114.148 115.700 0.039 0.000 2.651 95 S HA 0.922 5.389 4.470 -0.005 0.000 0.279 95 S C 0.757 175.474 174.600 0.195 0.000 1.148 95 S CA 0.785 59.053 58.200 0.113 0.000 0.837 95 S CB 0.411 63.685 63.200 0.123 0.000 1.138 95 S HN 1.778 nan 8.310 nan 0.000 0.478 96 E N -0.202 120.082 120.200 0.139 0.000 2.047 96 E HA 0.295 4.642 4.350 -0.005 0.000 0.191 96 E C 0.638 177.290 176.600 0.086 0.000 0.987 96 E CA 1.686 58.145 56.400 0.098 0.000 0.799 96 E CB -0.540 29.197 29.700 0.062 0.000 0.752 96 E HN 1.227 nan 8.360 nan 0.000 0.449 103 I N 0.124 120.690 120.570 -0.007 0.000 3.883 103 I HA 0.649 4.816 4.170 -0.005 0.000 0.305 103 I C 2.303 178.425 176.117 0.008 0.000 1.247 103 I CA 2.271 63.569 61.300 -0.003 0.000 1.350 103 I CB -1.143 36.852 38.000 -0.007 0.000 1.194 103 I HN 0.985 nan 8.210 nan 0.000 0.441 104 K N 1.629 122.035 120.400 0.011 0.000 2.044 104 K HA -0.141 4.176 4.320 -0.005 0.000 0.210 104 K C 0.474 177.087 176.600 0.022 0.000 1.049 104 K CA 2.131 58.428 56.287 0.017 0.000 0.927 104 K CB -2.552 29.958 32.500 0.017 0.000 0.713 104 K HN 0.700 nan 8.250 nan 0.000 0.443 105 P HA -0.130 nan 4.420 nan 0.000 0.215 105 P C 1.720 179.045 177.300 0.042 0.000 1.157 105 P CA 1.886 65.008 63.100 0.038 0.000 0.868 105 P CB -0.144 31.582 31.700 0.043 0.000 0.788 106 A N 0.116 122.958 122.820 0.036 0.000 1.851 106 A HA -0.211 4.106 4.320 -0.005 0.000 0.216 106 A C 2.256 179.859 177.584 0.032 0.000 1.195 106 A CA 1.860 53.920 52.037 0.039 0.000 0.622 106 A CB -1.686 17.321 19.000 0.011 0.000 0.831 106 A HN 0.049 nan 8.150 nan 0.000 0.444 107 I N -0.397 120.183 120.570 0.018 0.000 2.194 107 I HA -0.307 3.860 4.170 -0.005 0.000 0.246 107 I C 2.745 178.862 176.117 0.001 0.000 1.093 107 I CA 1.993 63.300 61.300 0.010 0.000 1.355 107 I CB -1.209 36.802 38.000 0.018 0.000 1.046 107 I HN 0.560 nan 8.210 nan 0.000 0.413 108 Q N 0.676 120.482 119.800 0.010 0.000 2.050 108 Q HA -0.169 4.168 4.340 -0.005 0.000 0.202 108 Q C 2.278 178.262 176.000 -0.027 0.000 0.980 108 Q CA 2.006 57.812 55.803 0.005 0.000 0.840 108 Q CB -0.274 28.478 28.738 0.024 0.000 0.898 108 Q HN 0.580 nan 8.270 nan 0.000 0.424 109 G N 0.472 109.265 108.800 -0.011 0.000 2.514 109 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.217 109 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.217 109 G C 1.404 176.182 174.900 -0.203 0.000 1.198 109 G CA 1.470 46.528 45.100 -0.069 0.000 0.780 109 G HN 0.444 nan 8.290 nan 0.000 0.565 110 V N 0.987 120.856 119.914 -0.074 0.000 2.720 110 V HA -0.153 3.964 4.120 -0.005 0.000 0.256 110 V C 2.763 178.665 176.094 -0.320 0.000 1.082 110 V CA 2.450 64.671 62.300 -0.133 0.000 1.101 110 V CB -0.626 31.183 31.823 -0.022 0.000 0.693 110 V HN 0.410 nan 8.190 nan 0.000 0.479 111 V N -0.420 119.330 119.914 -0.274 0.000 2.273 111 V HA -0.101 4.017 4.120 -0.005 0.000 0.242 111 V C 2.477 178.337 176.094 -0.391 0.000 1.035 111 V CA 1.954 64.025 62.300 -0.381 0.000 1.013 111 V CB -1.610 30.143 31.823 -0.117 0.000 0.652 111 V HN 0.525 nan 8.190 nan 0.000 0.452 112 N N 1.384 119.953 118.700 -0.218 0.000 2.021 112 N HA -0.193 4.544 4.740 -0.005 0.000 0.198 112 N C 1.989 177.345 175.510 -0.257 0.000 1.041 112 N CA 2.237 55.202 53.050 -0.142 0.000 0.862 112 N CB -0.869 37.600 38.487 -0.030 0.000 1.048 112 N HN 0.467 nan 8.380 nan 0.000 0.427 113 V N 2.213 121.834 119.914 -0.488 0.000 2.252 113 V HA -0.246 3.872 4.120 -0.005 0.000 0.249 113 V C 2.529 178.361 176.094 -0.437 0.000 1.056 113 V CA 1.659 63.581 62.300 -0.630 0.000 1.022 113 V CB -0.451 30.831 31.823 -0.901 0.000 0.641 113 V HN 0.315 nan 8.190 nan 0.000 0.445 114 M N -0.430 118.843 119.600 -0.546 0.000 2.213 114 M HA -0.186 4.291 4.480 -0.005 0.000 0.263 114 M C 2.501 178.531 176.300 -0.451 0.000 1.062 114 M CA 2.267 57.204 55.300 -0.605 0.000 1.105 114 M CB -0.575 31.402 32.600 -1.038 0.000 1.385 114 M HN 0.520 nan 8.290 nan 0.000 0.417 115 K N 0.687 120.840 120.400 -0.413 0.000 1.973 115 K HA -0.019 4.298 4.320 -0.005 0.000 0.212 115 K C 2.072 178.709 176.600 0.062 0.000 1.047 115 K CA 1.755 58.105 56.287 0.105 0.000 0.937 115 K CB -1.659 30.908 32.500 0.112 0.000 0.721 115 K HN 0.474 nan 8.250 nan 0.000 0.440 116 A N 0.431 123.245 122.820 -0.010 0.000 2.054 116 A HA -0.190 4.127 4.320 -0.005 0.000 0.223 116 A C 2.508 180.095 177.584 0.005 0.000 1.169 116 A CA 1.982 54.028 52.037 0.015 0.000 0.655 116 A CB -1.284 17.738 19.000 0.036 0.000 0.812 116 A HN 0.737 nan 8.150 nan 0.000 0.462 117 C N -0.803 118.487 119.300 -0.017 0.000 2.594 117 C HA 0.054 4.511 4.460 -0.005 0.000 0.265 117 C C 2.952 177.967 174.990 0.041 0.000 1.351 117 C CA 0.832 59.848 59.018 -0.005 0.000 1.744 117 C CB -1.516 26.201 27.740 -0.038 0.000 1.890 117 C HN 0.828 nan 8.230 nan 0.000 0.551 118 T N -0.290 114.316 114.554 0.086 0.000 2.812 118 T HA -0.082 4.265 4.350 -0.005 0.000 0.264 118 T C 1.790 176.521 174.700 0.050 0.000 1.042 118 T CA 1.795 63.949 62.100 0.090 0.000 1.140 118 T CB -0.334 68.609 68.868 0.126 0.000 0.870 118 T HN 0.502 nan 8.240 nan 0.000 0.445 119 R N 1.018 121.545 120.500 0.046 0.000 3.081 119 R HA 0.801 5.139 4.340 -0.005 0.000 0.280 119 R C 0.584 176.895 176.300 0.018 0.000 1.372 119 R CA 0.220 56.338 56.100 0.030 0.000 1.242 119 R CB -1.210 29.110 30.300 0.032 0.000 1.316 119 R HN 0.850 nan 8.270 nan 0.000 0.585 120 A N -0.232 122.597 122.820 0.015 0.000 2.411 120 A HA 0.594 4.911 4.320 -0.005 0.000 0.285 120 A C 1.077 178.663 177.584 0.004 0.000 1.129 120 A CA -0.003 52.036 52.037 0.004 0.000 0.736 120 A CB 1.085 20.081 19.000 -0.006 0.000 1.186 120 A HN 0.549 nan 8.150 nan 0.000 0.445 121 K N 0.856 121.258 120.400 0.002 0.000 2.288 121 K HA -0.029 4.288 4.320 -0.005 0.000 0.201 121 K C 2.003 178.600 176.600 -0.005 0.000 1.048 121 K CA 2.090 58.378 56.287 0.002 0.000 0.956 121 K CB -0.831 31.669 32.500 0.001 0.000 0.746 121 K HN 1.414 nan 8.250 nan 0.000 0.461 122 S N 0.454 116.146 115.700 -0.013 0.000 2.353 122 S HA -0.080 4.388 4.470 -0.005 0.000 0.222 122 S C 1.281 175.863 174.600 -0.030 0.000 1.035 122 S CA 0.871 59.055 58.200 -0.028 0.000 1.025 122 S CB -0.910 62.269 63.200 -0.035 0.000 0.902 122 S HN 0.277 nan 8.310 nan 0.000 0.440 123 V N 3.201 123.104 119.914 -0.018 0.000 2.486 123 V HA 0.234 4.351 4.120 -0.005 0.000 0.290 123 V C 1.889 177.996 176.094 0.023 0.000 0.991 123 V CA 0.970 63.267 62.300 -0.005 0.000 1.142 123 V CB -0.554 31.270 31.823 0.002 0.000 0.926 123 V HN 0.755 nan 8.190 nan 0.000 0.472 124 K N 5.265 125.691 120.400 0.042 0.000 2.116 124 K HA 0.128 4.445 4.320 -0.005 0.000 0.203 124 K C 1.186 177.872 176.600 0.143 0.000 1.052 124 K CA 1.279 57.622 56.287 0.094 0.000 0.952 124 K CB 0.138 32.705 32.500 0.112 0.000 0.729 124 K HN 0.679 nan 8.250 nan 0.000 0.446 125 R N -1.280 119.339 120.500 0.200 0.000 2.680 125 R HA 0.515 4.852 4.340 -0.005 0.000 0.269 125 R C -2.003 174.279 176.300 -0.029 0.000 1.026 125 R CA -0.534 55.612 56.100 0.078 0.000 0.889 125 R CB 2.449 32.755 30.300 0.010 0.000 1.241 125 R HN 0.023 nan 8.270 nan 0.000 0.463 126 V N 3.745 123.591 119.914 -0.112 0.000 2.417 126 V HA 0.509 4.626 4.120 -0.005 0.000 0.291 126 V C -0.493 175.454 176.094 -0.245 0.000 1.024 126 V CA -0.735 61.452 62.300 -0.189 0.000 0.861 126 V CB 1.481 33.211 31.823 -0.155 0.000 0.985 126 V HN 0.593 nan 8.190 nan 0.000 0.436 127 I N 7.084 127.459 120.570 -0.326 0.000 2.411 127 I HA 0.762 4.929 4.170 -0.005 0.000 0.284 127 I C -1.244 174.867 176.117 -0.011 0.000 1.012 127 I CA -0.643 60.532 61.300 -0.207 0.000 1.119 127 I CB 1.016 38.865 38.000 -0.252 0.000 1.261 127 I HN 0.712 nan 8.210 nan 0.000 0.448 128 L N 6.492 127.692 121.223 -0.038 0.000 2.334 128 L HA 0.827 5.164 4.340 -0.005 0.000 0.276 128 L C 0.298 177.186 176.870 0.030 0.000 1.014 128 L CA 0.341 55.171 54.840 -0.016 0.000 0.815 128 L CB 2.417 44.396 42.059 -0.133 0.000 1.268 128 L HN 0.838 nan 8.230 nan 0.000 0.428 129 T N 2.890 117.480 114.554 0.060 0.000 2.758 129 T HA 0.643 4.990 4.350 -0.005 0.000 0.285 129 T C -0.513 174.187 174.700 -0.000 0.000 0.981 129 T CA -0.529 61.634 62.100 0.105 0.000 0.965 129 T CB 0.929 69.922 68.868 0.207 0.000 0.927 129 T HN 0.722 nan 8.240 nan 0.000 0.448 130 S N 1.737 117.447 115.700 0.017 0.000 2.540 130 S HA 0.800 5.267 4.470 -0.005 0.000 0.275 130 S C -0.722 173.894 174.600 0.027 0.000 1.123 130 S CA -0.821 57.382 58.200 0.005 0.000 0.907 130 S CB 1.943 65.145 63.200 0.004 0.000 1.081 130 S HN 0.816 nan 8.310 nan 0.000 0.476 131 S N 1.928 117.641 115.700 0.022 0.000 2.571 131 S HA 0.727 5.194 4.470 -0.005 0.000 0.284 131 S C 0.872 175.489 174.600 0.027 0.000 1.128 131 S CA -0.327 57.891 58.200 0.031 0.000 0.970 131 S CB 1.291 64.517 63.200 0.043 0.000 1.039 131 S HN 1.650 nan 8.310 nan 0.000 0.485 132 A N 3.594 126.434 122.820 0.033 0.000 1.933 132 A HA 0.252 4.569 4.320 -0.005 0.000 0.218 132 A C 2.281 179.892 177.584 0.047 0.000 1.175 132 A CA 1.794 53.854 52.037 0.038 0.000 0.628 132 A CB -1.373 17.660 19.000 0.056 0.000 0.814 132 A HN 1.516 nan 8.150 nan 0.000 0.444 133 A N 0.004 122.873 122.820 0.081 0.000 1.877 133 A HA 0.168 4.486 4.320 -0.005 0.000 0.216 133 A C 2.533 180.164 177.584 0.079 0.000 1.186 133 A CA 2.100 54.221 52.037 0.141 0.000 0.620 133 A CB -1.144 17.956 19.000 0.168 0.000 0.822 133 A HN 1.060 nan 8.150 nan 0.000 0.443 134 A N -0.224 122.627 122.820 0.051 0.000 1.859 134 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 134 A C 2.241 179.808 177.584 -0.028 0.000 1.198 134 A CA 2.344 54.396 52.037 0.025 0.000 0.629 134 A CB -1.341 17.672 19.000 0.021 0.000 0.830 134 A HN 0.574 nan 8.150 nan 0.000 0.446 135 V N -0.576 119.313 119.914 -0.042 0.000 2.250 135 V HA -0.303 3.814 4.120 -0.005 0.000 0.250 135 V C 2.677 178.685 176.094 -0.143 0.000 1.060 135 V CA 2.698 64.948 62.300 -0.082 0.000 1.030 135 V CB -1.604 30.181 31.823 -0.064 0.000 0.643 135 V HN 0.625 nan 8.190 nan 0.000 0.445 136 T N -0.052 114.393 114.554 -0.182 0.000 2.643 136 T HA -0.186 4.161 4.350 -0.005 0.000 0.264 136 T C 2.030 176.493 174.700 -0.395 0.000 1.045 136 T CA 2.023 63.889 62.100 -0.389 0.000 1.155 136 T CB -0.373 68.101 68.868 -0.657 0.000 0.863 136 T HN 0.281 nan 8.240 nan 0.000 0.420 137 I N 2.438 122.869 120.570 -0.232 0.000 2.181 137 I HA -0.238 3.929 4.170 -0.005 0.000 0.247 137 I C 2.441 178.510 176.117 -0.080 0.000 1.081 137 I CA 1.187 62.448 61.300 -0.065 0.000 1.340 137 I CB -1.267 36.779 38.000 0.077 0.000 1.036 137 I HN 0.489 nan 8.210 nan 0.000 0.417 138 N N -0.150 118.480 118.700 -0.116 0.000 2.149 138 N HA -0.191 4.546 4.740 -0.005 0.000 0.188 138 N C 1.872 177.262 175.510 -0.199 0.000 1.019 138 N CA 1.534 54.481 53.050 -0.171 0.000 0.857 138 N CB -0.388 37.955 38.487 -0.239 0.000 0.997 138 N HN 0.561 nan 8.380 nan 0.000 0.426 139 Q N 0.483 120.173 119.800 -0.184 0.000 2.224 139 Q HA 0.016 4.353 4.340 -0.005 0.000 0.203 139 Q C 2.659 178.627 176.000 -0.054 0.000 0.970 139 Q CA 0.398 56.114 55.803 -0.146 0.000 0.865 139 Q CB -0.882 27.753 28.738 -0.171 0.000 0.922 139 Q HN 0.390 nan 8.270 nan 0.000 0.445 140 L N 0.980 122.191 121.223 -0.020 0.000 2.189 140 L HA -0.168 4.169 4.340 -0.005 0.000 0.214 140 L C 2.089 179.095 176.870 0.227 0.000 1.097 140 L CA 1.859 56.792 54.840 0.155 0.000 0.764 140 L CB -1.131 40.986 42.059 0.095 0.000 0.900 140 L HN 0.533 nan 8.230 nan 0.000 0.436 141 D N -0.722 119.746 120.400 0.112 0.000 2.363 141 D HA 0.056 4.693 4.640 -0.005 0.000 0.220 141 D C 1.387 177.728 176.300 0.069 0.000 0.994 141 D CA 0.726 54.801 54.000 0.125 0.000 0.890 141 D CB 0.028 40.931 40.800 0.170 0.000 0.906 141 D HN 0.507 nan 8.370 nan 0.000 0.530 142 G N -0.375 108.436 108.800 0.019 0.000 2.647 142 G HA2 0.135 4.092 3.960 -0.005 0.000 0.271 142 G HA3 0.135 4.092 3.960 -0.005 0.000 0.271 142 G C -0.167 174.731 174.900 -0.003 0.000 1.300 142 G CA 0.029 45.125 45.100 -0.007 0.000 0.997 142 G HN 0.026 nan 8.290 nan 0.000 0.533 143 T N -0.496 114.050 114.554 -0.013 0.000 2.847 143 T HA 0.539 4.886 4.350 -0.005 0.000 0.291 143 T C 0.563 175.248 174.700 -0.026 0.000 0.998 143 T CA 0.951 63.038 62.100 -0.021 0.000 0.967 143 T CB 0.921 69.783 68.868 -0.009 0.000 0.954 143 T HN 1.850 nan 8.240 nan 0.000 0.441 144 G N 3.415 112.191 108.800 -0.039 0.000 2.141 144 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.195 144 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.195 144 G C -0.083 174.800 174.900 -0.028 0.000 1.012 144 G CA -0.586 44.494 45.100 -0.033 0.000 0.696 144 G HN 0.712 nan 8.290 nan 0.000 0.508 145 L N 0.222 121.423 121.223 -0.037 0.000 2.426 145 L HA 0.514 4.852 4.340 -0.005 0.000 0.271 145 L C 0.998 177.864 176.870 -0.007 0.000 1.169 145 L CA -0.885 53.950 54.840 -0.009 0.000 0.836 145 L CB 1.080 43.152 42.059 0.023 0.000 1.112 145 L HN -0.044 nan 8.230 nan 0.000 0.465 146 V N 3.770 123.696 119.914 0.020 0.000 2.465 146 V HA 0.402 4.519 4.120 -0.005 0.000 0.279 146 V C 0.186 176.313 176.094 0.056 0.000 1.045 146 V CA -0.413 61.903 62.300 0.026 0.000 0.938 146 V CB 1.782 33.621 31.823 0.026 0.000 0.986 146 V HN 0.476 nan 8.190 nan 0.000 0.467 147 V N 4.362 124.306 119.914 0.051 0.000 2.925 147 V HA 0.746 4.863 4.120 -0.005 0.000 0.311 147 V C -0.830 175.305 176.094 0.068 0.000 1.104 147 V CA -0.278 62.072 62.300 0.083 0.000 0.954 147 V CB 2.345 34.216 31.823 0.080 0.000 1.022 147 V HN 1.188 nan 8.190 nan 0.000 0.427 148 D N 2.557 123.006 120.400 0.082 0.000 3.376 148 D HA 0.262 4.899 4.640 -0.005 0.000 0.344 148 D C -0.762 175.583 176.300 0.075 0.000 1.428 148 D CA -0.701 53.339 54.000 0.067 0.000 0.949 148 D CB 0.653 41.486 40.800 0.055 0.000 1.451 148 D HN 0.368 nan 8.370 nan 0.000 0.578 149 E N -0.525 119.713 120.200 0.064 0.000 2.384 149 E HA 0.474 4.821 4.350 -0.005 0.000 0.266 149 E C -0.001 176.646 176.600 0.079 0.000 1.012 149 E CA 0.232 56.672 56.400 0.066 0.000 0.901 149 E CB 0.399 30.131 29.700 0.052 0.000 0.967 149 E HN 0.524 nan 8.360 nan 0.000 0.435 150 K N 1.069 121.523 120.400 0.090 0.000 3.016 150 K HA 0.283 4.600 4.320 -0.005 0.000 0.226 150 K C 0.209 176.886 176.600 0.128 0.000 1.245 150 K CA 0.250 56.606 56.287 0.115 0.000 1.174 150 K CB -1.020 31.554 32.500 0.123 0.000 1.572 150 K HN 0.669 nan 8.250 nan 0.000 0.462 151 N N 0.058 118.816 118.700 0.097 0.000 2.411 151 N HA 0.378 5.115 4.740 -0.005 0.000 0.265 151 N C 0.699 176.252 175.510 0.071 0.000 1.266 151 N CA 0.229 53.325 53.050 0.077 0.000 0.889 151 N CB -0.663 37.853 38.487 0.050 0.000 1.069 151 N HN 1.043 nan 8.380 nan 0.000 0.476 164 P HA 0.212 nan 4.420 nan 0.000 0.218 164 P C -0.139 177.129 177.300 -0.053 0.000 1.793 164 P CA 0.588 63.688 63.100 -0.001 0.000 0.941 164 P CB -0.579 31.238 31.700 0.195 0.000 1.919 165 T N -3.872 110.540 114.554 -0.237 0.000 3.332 165 T HA 0.099 4.446 4.350 -0.005 0.000 0.246 165 T C 0.120 174.735 174.700 -0.141 0.000 0.943 165 T CA -0.782 61.237 62.100 -0.134 0.000 0.922 165 T CB -0.819 67.970 68.868 -0.131 0.000 1.086 165 T HN 0.065 nan 8.240 nan 0.000 0.590 166 W N 1.091 122.406 121.300 0.026 0.000 2.231 166 W HA 0.454 5.111 4.660 -0.005 0.000 0.341 166 W C 1.115 177.658 176.519 0.040 0.000 1.298 166 W CA 0.152 57.514 57.345 0.028 0.000 1.266 166 W CB 0.363 29.840 29.460 0.028 0.000 1.172 166 W HN 0.503 nan 8.180 nan 0.000 0.568 167 G N 0.675 109.654 108.800 0.299 0.000 3.042 167 G HA2 0.352 4.309 3.960 -0.005 0.000 0.278 167 G HA3 0.352 4.309 3.960 -0.005 0.000 0.278 167 G C -2.025 173.031 174.900 0.260 0.000 1.371 167 G CA -1.118 44.112 45.100 0.217 0.000 1.009 167 G HN 0.312 nan 8.290 nan 0.000 0.523 168 Y N 2.347 122.692 120.300 0.075 0.000 2.729 168 Y HA 0.184 4.732 4.550 -0.004 0.000 0.331 168 Y C -0.839 175.100 175.900 0.064 0.000 1.208 168 Y CA -1.978 56.155 58.100 0.054 0.000 1.521 168 Y CB 1.213 39.693 38.460 0.032 0.000 1.233 168 Y HN 0.224 nan 8.280 nan 0.000 0.539 169 P HA -0.156 nan 4.420 nan 0.000 0.219 169 P C 0.412 177.597 177.300 -0.192 0.000 1.146 169 P CA 1.968 65.014 63.100 -0.090 0.000 0.808 169 P CB 0.168 31.806 31.700 -0.103 0.000 0.779 170 A N -0.292 122.230 122.820 -0.498 0.000 2.348 170 A HA 0.232 4.549 4.320 -0.005 0.000 0.224 170 A C 1.247 178.720 177.584 -0.184 0.000 1.227 170 A CA 0.072 51.868 52.037 -0.401 0.000 0.885 170 A CB -0.703 17.960 19.000 -0.562 0.000 0.933 170 A HN 0.328 nan 8.150 nan 0.000 0.506 171 S N 0.217 115.914 115.700 -0.004 0.000 2.598 171 S HA 0.252 4.719 4.470 -0.005 0.000 0.256 171 S C -0.052 174.598 174.600 0.085 0.000 1.350 171 S CA -0.063 58.238 58.200 0.168 0.000 0.984 171 S CB 0.328 63.663 63.200 0.225 0.000 0.930 171 S HN 0.354 nan 8.310 nan 0.000 0.577 172 K N 1.692 122.146 120.400 0.091 0.000 2.211 172 K HA 0.304 4.621 4.320 -0.005 0.000 0.275 172 K C 0.239 176.889 176.600 0.083 0.000 1.024 172 K CA -0.419 55.923 56.287 0.092 0.000 0.887 172 K CB 1.147 33.709 32.500 0.103 0.000 1.084 172 K HN 0.846 nan 8.250 nan 0.000 0.463 173 T N -1.315 113.284 114.554 0.075 0.000 2.900 173 T HA 0.106 4.453 4.350 -0.005 0.000 0.307 173 T C 1.970 176.708 174.700 0.062 0.000 1.065 173 T CA -0.381 61.751 62.100 0.054 0.000 1.105 173 T CB 0.522 69.410 68.868 0.034 0.000 0.979 173 T HN 0.420 nan 8.240 nan 0.000 0.544 174 L N 1.704 122.955 121.223 0.047 0.000 1.990 174 L HA 0.133 4.470 4.340 -0.005 0.000 0.213 174 L C 3.316 180.218 176.870 0.052 0.000 1.072 174 L CA 2.758 57.628 54.840 0.050 0.000 0.755 174 L CB -2.407 39.673 42.059 0.035 0.000 0.889 174 L HN 1.200 nan 8.230 nan 0.000 0.432 175 A N -0.636 122.202 122.820 0.031 0.000 1.881 175 A HA -0.383 3.935 4.320 -0.005 0.000 0.219 175 A C 2.306 179.900 177.584 0.018 0.000 1.215 175 A CA 2.492 54.537 52.037 0.014 0.000 0.648 175 A CB -1.034 17.962 19.000 -0.008 0.000 0.832 175 A HN 0.854 nan 8.150 nan 0.000 0.455 176 E N -0.248 119.975 120.200 0.037 0.000 2.070 176 E HA -0.276 4.071 4.350 -0.005 0.000 0.197 176 E C 2.273 178.980 176.600 0.179 0.000 1.004 176 E CA 2.493 58.934 56.400 0.070 0.000 0.805 176 E CB -0.348 29.436 29.700 0.140 0.000 0.744 176 E HN 0.547 nan 8.360 nan 0.000 0.451 177 K N 0.667 121.189 120.400 0.203 0.000 2.074 177 K HA -0.122 4.195 4.320 -0.005 0.000 0.209 177 K C 2.235 178.969 176.600 0.223 0.000 1.048 177 K CA 1.869 58.307 56.287 0.253 0.000 0.926 177 K CB -1.439 31.149 32.500 0.146 0.000 0.713 177 K HN 0.413 nan 8.250 nan 0.000 0.444 178 A N 1.079 123.974 122.820 0.125 0.000 1.873 178 A HA 0.104 4.421 4.320 -0.005 0.000 0.218 178 A C 2.828 180.470 177.584 0.097 0.000 1.193 178 A CA 2.786 54.883 52.037 0.101 0.000 0.629 178 A CB -1.132 17.900 19.000 0.055 0.000 0.826 178 A HN 1.152 nan 8.150 nan 0.000 0.447 179 A N -1.493 121.311 122.820 -0.027 0.000 1.948 179 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 179 A C 1.977 179.455 177.584 -0.176 0.000 1.177 179 A CA 1.575 53.502 52.037 -0.184 0.000 0.636 179 A CB -0.921 17.835 19.000 -0.407 0.000 0.815 179 A HN 0.794 nan 8.150 nan 0.000 0.449 180 W N -0.310 121.038 121.300 0.079 0.000 2.443 180 W HA 0.063 4.722 4.660 -0.003 0.000 0.296 180 W C 2.780 179.345 176.519 0.078 0.000 1.202 180 W CA 1.565 58.952 57.345 0.069 0.000 1.312 180 W CB -0.209 29.273 29.460 0.037 0.000 1.120 180 W HN 0.335 nan 8.180 nan 0.000 0.536 181 K N 0.635 121.217 120.400 0.303 0.000 2.044 181 K HA -0.222 4.095 4.320 -0.005 0.000 0.210 181 K C 1.688 178.378 176.600 0.149 0.000 1.049 181 K CA 1.762 58.162 56.287 0.188 0.000 0.927 181 K CB -1.658 30.935 32.500 0.155 0.000 0.713 181 K HN 0.326 nan 8.250 nan 0.000 0.443 182 F N 1.005 120.976 119.950 0.036 0.000 2.102 182 F HA -0.018 4.507 4.527 -0.004 0.000 0.298 182 F C 2.763 178.566 175.800 0.006 0.000 1.105 182 F CA 1.578 59.580 58.000 0.003 0.000 1.239 182 F CB -0.276 38.703 39.000 -0.035 0.000 0.991 182 F HN 0.278 nan 8.300 nan 0.000 0.474 183 A N 0.168 123.139 122.820 0.251 0.000 1.877 183 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 183 A C 2.103 179.745 177.584 0.097 0.000 1.186 183 A CA 2.293 54.432 52.037 0.169 0.000 0.620 183 A CB -1.598 17.475 19.000 0.121 0.000 0.822 183 A HN 0.466 nan 8.150 nan 0.000 0.443 184 E N 0.162 120.433 120.200 0.119 0.000 2.047 184 E HA -0.224 4.123 4.350 -0.005 0.000 0.191 184 E C 1.762 178.365 176.600 0.005 0.000 0.987 184 E CA 1.468 57.914 56.400 0.077 0.000 0.799 184 E CB -0.855 28.903 29.700 0.097 0.000 0.752 184 E HN 0.828 nan 8.360 nan 0.000 0.449 185 E N 0.203 120.379 120.200 -0.041 0.000 2.160 185 E HA -0.128 4.220 4.350 -0.005 0.000 0.195 185 E C 0.814 177.323 176.600 -0.153 0.000 0.991 185 E CA 1.280 57.615 56.400 -0.109 0.000 0.810 185 E CB 0.008 29.605 29.700 -0.171 0.000 0.742 185 E HN 0.419 nan 8.360 nan 0.000 0.466 186 N N -0.756 117.838 118.700 -0.177 0.000 2.338 186 N HA 0.088 4.825 4.740 -0.005 0.000 0.251 186 N C -0.297 175.189 175.510 -0.040 0.000 1.199 186 N CA 0.699 53.655 53.050 -0.156 0.000 0.879 186 N CB 0.180 38.491 38.487 -0.294 0.000 1.159 186 N HN 0.262 nan 8.380 nan 0.000 0.514 187 N N 0.513 119.206 118.700 -0.013 0.000 2.696 187 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 187 N C -0.062 175.472 175.510 0.039 0.000 1.090 187 N CA 0.999 54.060 53.050 0.018 0.000 0.716 187 N CB -2.399 36.093 38.487 0.008 0.000 1.020 187 N HN 0.372 nan 8.380 nan 0.000 0.548 188 I N 0.333 120.937 120.570 0.057 0.000 2.342 188 I HA 0.168 4.336 4.170 -0.005 0.000 0.291 188 I C 0.241 176.397 176.117 0.065 0.000 1.010 188 I CA -0.627 60.714 61.300 0.067 0.000 1.308 188 I CB 1.399 39.461 38.000 0.103 0.000 1.400 188 I HN 0.321 nan 8.210 nan 0.000 0.488 189 D N 7.645 128.077 120.400 0.054 0.000 2.348 189 D HA 0.116 4.753 4.640 -0.005 0.000 0.259 189 D C -0.816 175.496 176.300 0.021 0.000 1.296 189 D CA -0.119 53.917 54.000 0.060 0.000 0.931 189 D CB 0.428 41.263 40.800 0.058 0.000 1.067 189 D HN 0.162 nan 8.370 nan 0.000 0.503 190 L N 4.865 126.100 121.223 0.021 0.000 2.322 190 L HA 0.608 4.945 4.340 -0.005 0.000 0.279 190 L C -0.906 175.943 176.870 -0.035 0.000 1.036 190 L CA -0.586 54.175 54.840 -0.131 0.000 0.807 190 L CB 1.323 43.146 42.059 -0.393 0.000 1.226 190 L HN 0.368 nan 8.230 nan 0.000 0.433 191 I N 2.841 123.352 120.570 -0.097 0.000 2.656 191 I HA 0.422 4.590 4.170 -0.005 0.000 0.292 191 I C -0.845 175.266 176.117 -0.010 0.000 1.144 191 I CA -0.503 60.848 61.300 0.085 0.000 1.038 191 I CB 2.607 40.670 38.000 0.105 0.000 1.244 191 I HN 0.728 nan 8.210 nan 0.000 0.420 192 T N 2.458 117.099 114.554 0.145 0.000 2.863 192 T HA 0.746 5.093 4.350 -0.005 0.000 0.285 192 T C -0.757 173.996 174.700 0.089 0.000 1.009 192 T CA -0.748 61.397 62.100 0.076 0.000 0.989 192 T CB 2.082 71.058 68.868 0.180 0.000 1.004 192 T HN 0.171 nan 8.240 nan 0.000 0.455 193 V N 3.678 123.570 119.914 -0.037 0.000 2.448 193 V HA 0.445 4.562 4.120 -0.005 0.000 0.295 193 V C -0.395 175.682 176.094 -0.029 0.000 1.025 193 V CA -0.992 61.233 62.300 -0.126 0.000 0.859 193 V CB 1.458 32.923 31.823 -0.597 0.000 0.988 193 V HN 0.830 nan 8.190 nan 0.000 0.431 194 I N 6.813 127.384 120.570 0.002 0.000 2.442 194 I HA 0.345 4.512 4.170 -0.005 0.000 0.279 194 I C -2.199 173.935 176.117 0.028 0.000 1.081 194 I CA -2.353 58.960 61.300 0.022 0.000 1.197 194 I CB 0.694 38.701 38.000 0.011 0.000 1.394 194 I HN 0.375 nan 8.210 nan 0.000 0.488 195 P HA 0.212 nan 4.420 nan 0.000 0.272 195 P C 0.620 177.956 177.300 0.059 0.000 1.240 195 P CA 0.102 63.245 63.100 0.073 0.000 0.791 195 P CB 1.293 33.054 31.700 0.101 0.000 0.978 196 T N -0.721 113.871 114.554 0.063 0.000 3.395 196 T HA 0.244 4.591 4.350 -0.005 0.000 0.230 196 T C 0.345 175.090 174.700 0.076 0.000 0.958 196 T CA 0.199 62.330 62.100 0.053 0.000 1.377 196 T CB -0.461 68.424 68.868 0.029 0.000 1.124 196 T HN 0.276 nan 8.240 nan 0.000 0.425 197 L N 1.115 122.381 121.223 0.073 0.000 2.406 197 L HA 0.668 5.005 4.340 -0.005 0.000 0.272 197 L C -1.360 175.565 176.870 0.090 0.000 0.980 197 L CA -0.797 54.093 54.840 0.083 0.000 0.831 197 L CB 1.763 43.858 42.059 0.059 0.000 1.253 197 L HN 0.382 nan 8.230 nan 0.000 0.406 198 M N 4.369 124.049 119.600 0.135 0.000 2.363 198 M HA 0.831 5.308 4.480 -0.005 0.000 0.343 198 M C -0.114 176.288 176.300 0.170 0.000 1.165 198 M CA -0.150 55.260 55.300 0.183 0.000 1.046 198 M CB 1.886 34.650 32.600 0.272 0.000 1.648 198 M HN 0.745 nan 8.290 nan 0.000 0.452 199 A N 1.319 124.191 122.820 0.088 0.000 2.524 199 A HA 1.047 5.364 4.320 -0.005 0.000 0.289 199 A C -0.079 177.440 177.584 -0.108 0.000 1.248 199 A CA -0.031 51.985 52.037 -0.035 0.000 0.712 199 A CB 1.173 20.018 19.000 -0.258 0.000 1.312 199 A HN 1.052 nan 8.150 nan 0.000 0.441 200 G N -1.171 107.476 108.800 -0.254 0.000 2.130 200 G HA2 0.444 4.401 3.960 -0.005 0.000 0.151 200 G HA3 0.444 4.401 3.960 -0.005 0.000 0.151 200 G C -0.303 174.480 174.900 -0.194 0.000 1.173 200 G CA 0.355 45.218 45.100 -0.395 0.000 1.278 200 G HN 2.062 nan 8.290 nan 0.000 0.479 201 S N -0.703 114.911 115.700 -0.144 0.000 2.542 201 S HA 0.779 5.246 4.470 -0.005 0.000 0.293 201 S C -0.541 173.906 174.600 -0.256 0.000 1.089 201 S CA 0.245 58.170 58.200 -0.459 0.000 0.961 201 S CB 1.925 64.958 63.200 -0.279 0.000 1.062 201 S HN 1.487 nan 8.310 nan 0.000 0.483 202 S N 1.030 116.377 115.700 -0.590 0.000 2.472 202 S HA 0.473 4.940 4.470 -0.005 0.000 0.303 202 S C 0.662 175.213 174.600 -0.082 0.000 1.099 202 S CA -0.786 57.404 58.200 -0.016 0.000 1.077 202 S CB 0.459 63.661 63.200 0.005 0.000 1.031 202 S HN 0.563 nan 8.310 nan 0.000 0.487 203 L N 3.936 125.143 121.223 -0.027 0.000 2.083 203 L HA 0.021 4.358 4.340 -0.005 0.000 0.209 203 L C 1.843 178.629 176.870 -0.139 0.000 1.083 203 L CA 1.476 56.268 54.840 -0.080 0.000 0.752 203 L CB -1.406 40.583 42.059 -0.116 0.000 0.899 203 L HN 0.876 nan 8.230 nan 0.000 0.433 204 T N -3.657 110.765 114.554 -0.220 0.000 2.855 204 T HA 0.023 4.370 4.350 -0.005 0.000 0.314 204 T C 1.438 176.085 174.700 -0.088 0.000 1.077 204 T CA 0.182 62.125 62.100 -0.261 0.000 1.095 204 T CB 0.565 69.238 68.868 -0.325 0.000 0.987 204 T HN 0.204 nan 8.240 nan 0.000 0.546 205 S N 0.138 115.782 115.700 -0.092 0.000 2.402 205 S HA 0.007 4.474 4.470 -0.005 0.000 0.229 205 S C 0.538 175.079 174.600 -0.097 0.000 1.021 205 S CA 0.618 58.784 58.200 -0.056 0.000 0.974 205 S CB -0.324 62.843 63.200 -0.056 0.000 0.800 205 S HN 0.872 nan 8.310 nan 0.000 0.484 206 D N 0.668 120.942 120.400 -0.210 0.000 2.248 206 D HA 0.441 5.078 4.640 -0.005 0.000 0.246 206 D C -0.674 175.566 176.300 -0.100 0.000 1.027 206 D CA -0.586 53.294 54.000 -0.200 0.000 0.853 206 D CB 1.663 42.290 40.800 -0.288 0.000 1.243 206 D HN -0.143 nan 8.370 nan 0.000 0.462 207 V N 4.946 124.848 119.914 -0.020 0.000 2.585 207 V HA 0.250 4.367 4.120 -0.005 0.000 0.296 207 V C -1.769 174.439 176.094 0.191 0.000 1.035 207 V CA -0.823 61.531 62.300 0.090 0.000 1.084 207 V CB 0.801 32.589 31.823 -0.058 0.000 0.953 207 V HN 0.538 nan 8.190 nan 0.000 0.483 208 P HA 0.289 nan 4.420 nan 0.000 0.288 208 P C 0.507 177.787 177.300 -0.034 0.000 1.267 208 P CA -0.494 62.647 63.100 0.068 0.000 0.815 208 P CB 1.574 33.070 31.700 -0.339 0.000 0.989 209 S N 1.997 117.688 115.700 -0.015 0.000 2.374 209 S HA -0.203 4.265 4.470 -0.005 0.000 0.227 209 S C 1.974 176.584 174.600 0.016 0.000 1.037 209 S CA 2.109 60.332 58.200 0.039 0.000 1.024 209 S CB -1.431 61.807 63.200 0.064 0.000 0.861 209 S HN 0.712 nan 8.310 nan 0.000 0.456 210 S N 2.566 118.247 115.700 -0.032 0.000 2.380 210 S HA -0.133 4.334 4.470 -0.005 0.000 0.229 210 S C 1.796 176.380 174.600 -0.027 0.000 1.043 210 S CA 1.448 59.647 58.200 -0.002 0.000 1.038 210 S CB -0.887 62.331 63.200 0.030 0.000 0.872 210 S HN 0.512 nan 8.310 nan 0.000 0.456 211 I N 2.301 122.823 120.570 -0.081 0.000 2.202 211 I HA -0.065 4.103 4.170 -0.005 0.000 0.242 211 I C 2.985 179.094 176.117 -0.014 0.000 1.091 211 I CA 1.120 62.373 61.300 -0.079 0.000 1.368 211 I CB -1.405 36.589 38.000 -0.010 0.000 1.058 211 I HN 0.461 nan 8.210 nan 0.000 0.410 212 G N 1.663 110.543 108.800 0.132 0.000 2.553 212 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.218 212 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.218 212 G C 1.663 176.618 174.900 0.092 0.000 1.195 212 G CA 1.189 46.416 45.100 0.211 0.000 0.779 212 G HN 0.297 nan 8.290 nan 0.000 0.577 213 L N 1.496 122.753 121.223 0.056 0.000 2.012 213 L HA 0.028 4.365 4.340 -0.005 0.000 0.210 213 L C 3.108 179.982 176.870 0.007 0.000 1.073 213 L CA 2.493 57.348 54.840 0.026 0.000 0.748 213 L CB -0.873 41.211 42.059 0.042 0.000 0.891 213 L HN 0.278 nan 8.230 nan 0.000 0.431 214 A N -0.744 122.070 122.820 -0.011 0.000 1.892 214 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 214 A C 2.199 179.803 177.584 0.032 0.000 1.188 214 A CA 2.341 54.373 52.037 -0.008 0.000 0.631 214 A CB -0.599 18.320 19.000 -0.135 0.000 0.822 214 A HN 0.528 nan 8.150 nan 0.000 0.447 215 M N 0.744 120.281 119.600 -0.105 0.000 2.562 215 M HA -0.059 4.418 4.480 -0.005 0.000 0.257 215 M C 2.299 178.563 176.300 -0.059 0.000 1.099 215 M CA 1.349 56.554 55.300 -0.159 0.000 1.099 215 M CB -1.166 31.082 32.600 -0.586 0.000 1.427 215 M HN 0.728 nan 8.290 nan 0.000 0.489 216 S N 0.863 116.560 115.700 -0.006 0.000 2.392 216 S HA -0.203 4.264 4.470 -0.005 0.000 0.232 216 S C 1.951 176.545 174.600 -0.010 0.000 1.041 216 S CA 1.205 59.410 58.200 0.010 0.000 1.026 216 S CB -0.861 62.339 63.200 0.000 0.000 0.845 216 S HN 0.532 nan 8.310 nan 0.000 0.465 217 L N 0.463 121.674 121.223 -0.020 0.000 2.017 217 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 217 L C 2.937 179.774 176.870 -0.055 0.000 1.073 217 L CA 1.734 56.559 54.840 -0.026 0.000 0.745 217 L CB -0.535 41.502 42.059 -0.036 0.000 0.894 217 L HN 0.356 nan 8.230 nan 0.000 0.432 218 I N -0.851 119.651 120.570 -0.113 0.000 2.202 218 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 218 I C 2.568 178.592 176.117 -0.155 0.000 1.091 218 I CA 1.766 62.953 61.300 -0.188 0.000 1.368 218 I CB -1.470 36.318 38.000 -0.353 0.000 1.058 218 I HN 0.454 nan 8.210 nan 0.000 0.410 219 T N -0.251 114.242 114.554 -0.101 0.000 2.929 219 T HA -0.014 4.333 4.350 -0.005 0.000 0.271 219 T C 1.772 176.467 174.700 -0.009 0.000 1.085 219 T CA 1.089 63.169 62.100 -0.033 0.000 1.125 219 T CB -0.711 68.187 68.868 0.050 0.000 0.874 219 T HN 0.937 nan 8.240 nan 0.000 0.494 220 G N 2.350 111.146 108.800 -0.007 0.000 2.168 220 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.257 220 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.257 220 G C 0.114 175.031 174.900 0.028 0.000 0.997 220 G CA 0.146 45.250 45.100 0.008 0.000 0.708 220 G HN 0.629 nan 8.290 nan 0.000 0.520 221 N N 0.830 119.555 118.700 0.042 0.000 2.402 221 N HA 0.445 5.182 4.740 -0.005 0.000 0.259 221 N C 1.359 176.915 175.510 0.078 0.000 1.167 221 N CA 1.200 54.296 53.050 0.076 0.000 0.949 221 N CB 0.440 38.987 38.487 0.100 0.000 1.212 221 N HN 0.679 nan 8.380 nan 0.000 0.493 222 E N 4.318 124.570 120.200 0.087 0.000 2.058 222 E HA -0.226 4.121 4.350 -0.005 0.000 0.194 222 E C 1.434 178.102 176.600 0.113 0.000 0.997 222 E CA 1.301 57.749 56.400 0.080 0.000 0.801 222 E CB -0.895 28.851 29.700 0.076 0.000 0.746 222 E HN 0.684 nan 8.360 nan 0.000 0.450 223 F N 1.203 121.173 119.950 0.033 0.000 2.063 223 F HA -0.179 4.345 4.527 -0.005 0.000 0.298 223 F C 2.234 178.069 175.800 0.058 0.000 1.109 223 F CA 2.159 60.185 58.000 0.045 0.000 1.212 223 F CB -0.499 38.526 39.000 0.042 0.000 0.973 223 F HN 0.173 nan 8.300 nan 0.000 0.480 224 L N 0.061 121.113 121.223 -0.285 0.000 2.046 224 L HA -0.234 4.103 4.340 -0.005 0.000 0.208 224 L C 2.609 179.350 176.870 -0.215 0.000 1.077 224 L CA 1.292 55.908 54.840 -0.373 0.000 0.747 224 L CB -0.711 41.283 42.059 -0.107 0.000 0.896 224 L HN 0.229 nan 8.230 nan 0.000 0.432 225 I N 0.265 120.772 120.570 -0.105 0.000 2.236 225 I HA -0.343 3.824 4.170 -0.005 0.000 0.249 225 I C 1.961 178.002 176.117 -0.126 0.000 1.102 225 I CA 1.364 62.614 61.300 -0.083 0.000 1.365 225 I CB -0.558 37.431 38.000 -0.018 0.000 1.051 225 I HN 0.436 nan 8.210 nan 0.000 0.420 226 N N 1.020 119.649 118.700 -0.118 0.000 2.333 226 N HA -0.041 4.696 4.740 -0.005 0.000 0.178 226 N C 1.928 177.387 175.510 -0.084 0.000 1.018 226 N CA 1.214 54.212 53.050 -0.086 0.000 0.882 226 N CB -0.507 37.981 38.487 0.002 0.000 0.984 226 N HN 0.370 nan 8.380 nan 0.000 0.434 227 G N 1.353 110.054 108.800 -0.164 0.000 2.446 227 G HA2 -0.279 3.679 3.960 -0.005 0.000 0.217 227 G HA3 -0.279 3.679 3.960 -0.005 0.000 0.217 227 G C 1.592 176.457 174.900 -0.058 0.000 1.168 227 G CA 0.807 45.901 45.100 -0.010 0.000 0.771 227 G HN 0.241 nan 8.290 nan 0.000 0.551 228 M N 0.054 119.562 119.600 -0.154 0.000 2.080 228 M HA -0.052 4.426 4.480 -0.005 0.000 0.260 228 M C 2.571 178.689 176.300 -0.303 0.000 1.068 228 M CA 1.845 56.998 55.300 -0.244 0.000 1.109 228 M CB -0.099 32.395 32.600 -0.177 0.000 1.342 228 M HN 0.148 nan 8.290 nan 0.000 0.405 229 K N -0.488 119.768 120.400 -0.240 0.000 2.057 229 K HA -0.078 4.239 4.320 -0.005 0.000 0.207 229 K C 1.946 178.519 176.600 -0.044 0.000 1.049 229 K CA 1.375 57.557 56.287 -0.175 0.000 0.931 229 K CB -0.639 31.671 32.500 -0.317 0.000 0.714 229 K HN 0.572 nan 8.250 nan 0.000 0.440 230 G N 1.233 109.972 108.800 -0.103 0.000 2.440 230 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.218 230 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.218 230 G C 1.430 175.904 174.900 -0.710 0.000 1.154 230 G CA 0.745 45.762 45.100 -0.139 0.000 0.767 230 G HN 0.174 nan 8.290 nan 0.000 0.552 231 M N 0.047 118.884 119.600 -1.272 0.000 2.106 231 M HA -0.173 4.304 4.480 -0.005 0.000 0.259 231 M C 2.663 178.542 176.300 -0.702 0.000 1.068 231 M CA 2.154 56.429 55.300 -1.708 0.000 1.100 231 M CB -0.178 31.545 32.600 -1.462 0.000 1.351 231 M HN 0.468 nan 8.290 nan 0.000 0.404 232 Q N -0.410 119.160 119.800 -0.385 0.000 2.123 232 Q HA -0.175 4.163 4.340 -0.005 0.000 0.199 232 Q C 1.910 177.836 176.000 -0.123 0.000 0.966 232 Q CA 1.290 56.990 55.803 -0.171 0.000 0.845 232 Q CB 0.115 28.843 28.738 -0.017 0.000 0.907 232 Q HN 0.441 nan 8.270 nan 0.000 0.439 233 M N -0.074 119.463 119.600 -0.105 0.000 2.098 233 M HA -0.071 4.406 4.480 -0.005 0.000 0.262 233 M C 2.103 178.374 176.300 -0.049 0.000 1.072 233 M CA 1.320 56.574 55.300 -0.077 0.000 1.133 233 M CB -0.645 31.933 32.600 -0.038 0.000 1.344 233 M HN 0.304 nan 8.290 nan 0.000 0.414 234 L N -1.620 119.575 121.223 -0.047 0.000 2.298 234 L HA 0.018 4.355 4.340 -0.005 0.000 0.209 234 L C 2.325 179.264 176.870 0.115 0.000 1.084 234 L CA 0.399 55.286 54.840 0.078 0.000 0.816 234 L CB -0.235 41.966 42.059 0.238 0.000 0.967 234 L HN 0.205 nan 8.230 nan 0.000 0.460 235 S N -0.684 115.037 115.700 0.035 0.000 2.425 235 S HA 0.110 4.577 4.470 -0.005 0.000 0.225 235 S C 1.478 176.101 174.600 0.038 0.000 1.024 235 S CA 1.010 59.263 58.200 0.088 0.000 0.951 235 S CB 0.468 63.703 63.200 0.058 0.000 0.796 235 S HN 0.620 nan 8.310 nan 0.000 0.498 236 G N 1.055 109.834 108.800 -0.036 0.000 2.184 236 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.206 236 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.206 236 G C 0.064 174.940 174.900 -0.040 0.000 0.995 236 G CA 0.164 45.253 45.100 -0.019 0.000 0.651 236 G HN 1.222 nan 8.290 nan 0.000 0.511 237 S N -1.684 113.975 115.700 -0.068 0.000 2.552 237 S HA 0.583 5.050 4.470 -0.005 0.000 0.272 237 S C -0.812 173.727 174.600 -0.102 0.000 1.150 237 S CA -0.185 57.971 58.200 -0.073 0.000 0.849 237 S CB 2.020 65.188 63.200 -0.053 0.000 1.113 237 S HN 1.238 nan 8.310 nan 0.000 0.458 238 V N 3.346 123.204 119.914 -0.094 0.000 2.356 238 V HA 0.491 4.608 4.120 -0.005 0.000 0.258 238 V C 0.366 176.424 176.094 -0.061 0.000 1.065 238 V CA -0.082 62.163 62.300 -0.092 0.000 0.935 238 V CB -0.187 31.586 31.823 -0.084 0.000 1.061 238 V HN 0.937 nan 8.190 nan 0.000 0.484 239 S N 5.954 121.623 115.700 -0.051 0.000 2.472 239 S HA 0.871 5.338 4.470 -0.005 0.000 0.303 239 S C -0.655 173.938 174.600 -0.012 0.000 1.099 239 S CA -0.699 57.478 58.200 -0.038 0.000 1.077 239 S CB 2.355 65.531 63.200 -0.041 0.000 1.031 239 S HN 0.583 nan 8.310 nan 0.000 0.487 240 I N 1.128 121.695 120.570 -0.007 0.000 2.894 240 I HA 0.811 4.978 4.170 -0.005 0.000 0.302 240 I C -1.127 175.010 176.117 0.032 0.000 1.188 240 I CA -0.747 60.566 61.300 0.022 0.000 1.014 240 I CB 1.977 39.999 38.000 0.037 0.000 1.242 240 I HN 1.026 nan 8.210 nan 0.000 0.430 241 A N 3.840 126.707 122.820 0.079 0.000 2.583 241 A HA 0.581 4.898 4.320 -0.005 0.000 0.289 241 A C -1.921 175.784 177.584 0.203 0.000 1.151 241 A CA -0.460 51.671 52.037 0.158 0.000 0.695 241 A CB 1.388 20.515 19.000 0.212 0.000 1.290 241 A HN 0.757 nan 8.150 nan 0.000 0.419 242 H N 0.800 119.982 119.070 0.188 0.000 2.519 242 H HA 0.336 4.889 4.556 -0.005 0.000 0.316 242 H C 1.162 176.568 175.328 0.130 0.000 1.065 242 H CA 0.456 56.606 56.048 0.170 0.000 1.264 242 H CB 1.697 31.635 29.762 0.293 0.000 1.413 242 H HN 0.453 nan 8.280 nan 0.000 0.465 243 V N 4.844 124.988 119.914 0.383 0.000 2.370 243 V HA -0.235 3.882 4.120 -0.005 0.000 0.252 243 V C 2.092 178.185 176.094 -0.002 0.000 1.068 243 V CA 2.603 64.920 62.300 0.028 0.000 1.061 243 V CB -0.220 31.343 31.823 -0.434 0.000 0.656 243 V HN 0.824 nan 8.190 nan 0.000 0.455 244 E N -0.753 119.504 120.200 0.095 0.000 2.051 244 E HA -0.252 4.095 4.350 -0.005 0.000 0.192 244 E C 1.990 178.594 176.600 0.007 0.000 0.991 244 E CA 1.695 58.075 56.400 -0.034 0.000 0.799 244 E CB -0.146 29.495 29.700 -0.099 0.000 0.748 244 E HN 0.671 nan 8.360 nan 0.000 0.449 245 D N -0.089 120.361 120.400 0.084 0.000 2.117 245 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 245 D C 2.059 178.411 176.300 0.085 0.000 0.987 245 D CA 0.649 54.719 54.000 0.117 0.000 0.829 245 D CB -0.204 40.775 40.800 0.299 0.000 0.961 245 D HN 0.038 nan 8.370 nan 0.000 0.460 246 V N 0.686 120.662 119.914 0.103 0.000 2.287 246 V HA -0.311 3.807 4.120 -0.005 0.000 0.248 246 V C 2.713 178.868 176.094 0.102 0.000 1.053 246 V CA 1.476 63.825 62.300 0.081 0.000 1.027 246 V CB -0.447 31.429 31.823 0.089 0.000 0.646 246 V HN 0.308 nan 8.190 nan 0.000 0.447 247 C N -0.668 118.600 119.300 -0.053 0.000 2.436 247 C HA -0.129 4.328 4.460 -0.005 0.000 0.277 247 C C 2.848 177.827 174.990 -0.019 0.000 1.241 247 C CA 0.569 59.498 59.018 -0.149 0.000 1.721 247 C CB -1.264 26.337 27.740 -0.231 0.000 2.043 247 C HN 0.469 nan 8.230 nan 0.000 0.472 248 R N 1.132 121.644 120.500 0.021 0.000 2.119 248 R HA -0.168 4.169 4.340 -0.005 0.000 0.246 248 R C 2.313 178.750 176.300 0.228 0.000 1.146 248 R CA 1.921 58.081 56.100 0.100 0.000 0.962 248 R CB -1.175 29.176 30.300 0.085 0.000 0.863 248 R HN 0.612 nan 8.270 nan 0.000 0.442 249 A N 0.249 123.148 122.820 0.131 0.000 1.902 249 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 249 A C 1.868 179.415 177.584 -0.062 0.000 1.181 249 A CA 1.637 53.544 52.037 -0.217 0.000 0.623 249 A CB -0.675 17.806 19.000 -0.866 0.000 0.818 249 A HN 0.371 nan 8.150 nan 0.000 0.443 250 H N -0.193 118.815 119.070 -0.104 0.000 2.289 250 H HA -0.131 4.423 4.556 -0.003 0.000 0.296 250 H C 1.883 177.252 175.328 0.068 0.000 1.091 250 H CA 2.097 58.133 56.048 -0.020 0.000 1.274 250 H CB -0.401 29.310 29.762 -0.085 0.000 1.364 250 H HN 0.479 nan 8.280 nan 0.000 0.490 251 I N -0.340 120.304 120.570 0.122 0.000 2.099 251 I HA -0.301 3.866 4.170 -0.005 0.000 0.239 251 I C 2.249 178.429 176.117 0.104 0.000 1.066 251 I CA 1.584 62.932 61.300 0.081 0.000 1.324 251 I CB -0.460 37.543 38.000 0.005 0.000 1.037 251 I HN 0.193 nan 8.210 nan 0.000 0.401 252 F N 1.317 121.265 119.950 -0.004 0.000 2.087 252 F HA -0.295 4.228 4.527 -0.006 0.000 0.299 252 F C 2.446 178.192 175.800 -0.090 0.000 1.100 252 F CA 2.181 60.180 58.000 -0.002 0.000 1.226 252 F CB -0.307 38.759 39.000 0.110 0.000 0.983 252 F HN 0.014 nan 8.300 nan 0.000 0.479 253 V N -0.717 119.356 119.914 0.266 0.000 2.719 253 V HA 0.029 4.146 4.120 -0.005 0.000 0.252 253 V C 2.369 178.372 176.094 -0.153 0.000 1.065 253 V CA 1.185 63.490 62.300 0.007 0.000 1.086 253 V CB -1.584 30.088 31.823 -0.252 0.000 0.700 253 V HN 0.423 nan 8.190 nan 0.000 0.467 254 A N 1.286 123.985 122.820 -0.201 0.000 1.865 254 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 254 A C 2.150 179.421 177.584 -0.521 0.000 1.191 254 A CA 2.323 54.024 52.037 -0.559 0.000 0.623 254 A CB -0.629 18.013 19.000 -0.596 0.000 0.826 254 A HN 0.739 nan 8.150 nan 0.000 0.444 255 E N -0.271 119.790 120.200 -0.232 0.000 2.014 255 E HA -0.029 4.318 4.350 -0.005 0.000 0.190 255 E C 0.981 177.510 176.600 -0.119 0.000 0.980 255 E CA 0.605 56.986 56.400 -0.031 0.000 0.807 255 E CB -0.365 29.349 29.700 0.023 0.000 0.770 255 E HN 0.258 nan 8.360 nan 0.000 0.451 256 K N 1.307 121.514 120.400 -0.322 0.000 2.511 256 K HA -0.123 4.194 4.320 -0.005 0.000 0.277 256 K C 0.919 177.457 176.600 -0.102 0.000 1.025 256 K CA 1.067 57.180 56.287 -0.290 0.000 1.112 256 K CB 0.496 32.725 32.500 -0.451 0.000 0.859 256 K HN 0.399 nan 8.250 nan 0.000 0.485 257 E N 2.020 122.194 120.200 -0.043 0.000 2.072 257 E HA -0.117 4.231 4.350 -0.005 0.000 0.190 257 E C 1.906 178.526 176.600 0.032 0.000 0.982 257 E CA 1.697 58.104 56.400 0.011 0.000 0.803 257 E CB -0.637 29.074 29.700 0.019 0.000 0.755 257 E HN 1.031 nan 8.360 nan 0.000 0.453 258 S N -0.361 115.362 115.700 0.038 0.000 2.631 258 S HA 0.594 5.061 4.470 -0.005 0.000 0.217 258 S C 1.139 175.808 174.600 0.116 0.000 0.958 258 S CA 0.208 58.449 58.200 0.069 0.000 0.920 258 S CB -0.228 63.011 63.200 0.066 0.000 0.776 258 S HN 0.811 nan 8.310 nan 0.000 0.517 259 A N 1.127 124.026 122.820 0.131 0.000 2.407 259 A HA 0.672 4.989 4.320 -0.005 0.000 0.248 259 A C 0.341 178.073 177.584 0.247 0.000 1.082 259 A CA -0.293 51.891 52.037 0.246 0.000 0.785 259 A CB 0.535 19.639 19.000 0.172 0.000 1.020 259 A HN 0.420 nan 8.150 nan 0.000 0.489 260 S N -0.253 115.637 115.700 0.317 0.000 2.565 260 S HA 0.690 5.157 4.470 -0.005 0.000 0.269 260 S C 0.240 174.882 174.600 0.071 0.000 1.153 260 S CA 0.850 59.157 58.200 0.177 0.000 0.835 260 S CB 0.912 64.164 63.200 0.086 0.000 1.122 260 S HN 2.784 nan 8.310 nan 0.000 0.462 261 G N 3.483 112.339 108.800 0.093 0.000 2.527 261 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.268 261 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.268 261 G C -0.623 174.325 174.900 0.080 0.000 1.175 261 G CA 0.151 45.216 45.100 -0.059 0.000 0.962 261 G HN 0.892 nan 8.290 nan 0.000 0.560 262 R N -1.053 119.346 120.500 -0.168 0.000 2.787 262 R HA 0.682 5.019 4.340 -0.005 0.000 0.271 262 R C -1.404 174.676 176.300 -0.368 0.000 0.993 262 R CA -0.588 55.478 56.100 -0.057 0.000 0.993 262 R CB 1.473 31.758 30.300 -0.025 0.000 1.155 262 R HN 0.475 nan 8.270 nan 0.000 0.486 263 Y N 0.338 120.629 120.300 -0.016 0.000 2.333 263 Y HA 0.267 4.815 4.550 -0.004 0.000 0.324 263 Y C -0.279 175.566 175.900 -0.092 0.000 1.033 263 Y CA -0.660 57.393 58.100 -0.077 0.000 1.224 263 Y CB 1.517 39.897 38.460 -0.134 0.000 1.120 263 Y HN 0.284 nan 8.280 nan 0.000 0.457 264 I N 2.665 123.257 120.570 0.036 0.000 2.556 264 I HA 0.108 4.275 4.170 -0.005 0.000 0.284 264 I C 0.119 176.259 176.117 0.037 0.000 1.114 264 I CA -0.504 60.801 61.300 0.010 0.000 1.418 264 I CB 0.475 38.458 38.000 -0.029 0.000 1.394 264 I HN 0.886 nan 8.210 nan 0.000 0.552 265 C N 8.800 128.125 119.300 0.041 0.000 2.455 265 C HA 0.808 5.266 4.460 -0.005 0.000 0.321 265 C C -0.224 174.860 174.990 0.156 0.000 1.102 265 C CA -0.719 58.365 59.018 0.110 0.000 1.413 265 C CB -1.094 26.643 27.740 -0.004 0.000 1.952 265 C HN 1.166 nan 8.230 nan 0.000 0.428 266 C N 4.605 123.984 119.300 0.132 0.000 2.985 266 C HA 0.882 5.339 4.460 -0.005 0.000 0.314 266 C C 0.961 175.716 174.990 -0.391 0.000 1.215 266 C CA 0.278 59.286 59.018 -0.015 0.000 1.414 266 C CB 1.076 28.790 27.740 -0.044 0.000 1.842 266 C HN 1.138 nan 8.230 nan 0.000 0.477 267 A N 2.331 124.897 122.820 -0.423 0.000 1.871 267 A HA 0.713 5.030 4.320 -0.005 0.000 0.211 267 A C 1.171 178.539 177.584 -0.360 0.000 1.207 267 A CA 1.139 52.772 52.037 -0.673 0.000 0.620 267 A CB -0.602 18.218 19.000 -0.300 0.000 0.860 267 A HN 2.129 nan 8.150 nan 0.000 0.450 268 A N -0.150 122.557 122.820 -0.189 0.000 2.374 268 A HA 0.642 4.959 4.320 -0.005 0.000 0.317 268 A C -0.849 176.672 177.584 -0.104 0.000 1.094 268 A CA -0.730 51.226 52.037 -0.135 0.000 0.765 268 A CB 0.756 19.697 19.000 -0.098 0.000 1.268 268 A HN 0.384 nan 8.150 nan 0.000 0.438 269 N N 0.665 119.306 118.700 -0.098 0.000 2.372 269 N HA 0.573 5.310 4.740 -0.005 0.000 0.285 269 N C -0.874 174.590 175.510 -0.076 0.000 1.008 269 N CA -0.054 52.949 53.050 -0.078 0.000 0.880 269 N CB 2.129 40.572 38.487 -0.073 0.000 1.239 269 N HN 0.681 nan 8.380 nan 0.000 0.484 270 T N -0.414 114.099 114.554 -0.067 0.000 2.647 270 T HA 0.525 4.872 4.350 -0.005 0.000 0.295 270 T C -1.141 173.522 174.700 -0.063 0.000 1.126 270 T CA -0.396 61.663 62.100 -0.068 0.000 1.040 270 T CB 1.163 69.987 68.868 -0.072 0.000 1.472 270 T HN 0.510 nan 8.240 nan 0.000 0.500 271 S N -0.082 115.579 115.700 -0.064 0.000 2.599 271 S HA 0.578 5.045 4.470 -0.005 0.000 0.287 271 S C 1.047 175.580 174.600 -0.111 0.000 1.105 271 S CA -0.509 57.652 58.200 -0.065 0.000 0.899 271 S CB 1.246 64.420 63.200 -0.043 0.000 1.100 271 S HN 0.417 nan 8.310 nan 0.000 0.482 272 V N 2.066 121.882 119.914 -0.163 0.000 2.255 272 V HA -0.043 4.075 4.120 -0.005 0.000 0.247 272 V C -0.699 175.116 176.094 -0.465 0.000 1.051 272 V CA 1.908 64.004 62.300 -0.339 0.000 1.018 272 V CB -1.621 29.881 31.823 -0.535 0.000 0.641 272 V HN 0.787 nan 8.190 nan 0.000 0.445 273 P HA -0.111 nan 4.420 nan 0.000 0.217 273 P C 1.565 178.803 177.300 -0.103 0.000 1.150 273 P CA 2.335 65.192 63.100 -0.405 0.000 0.832 273 P CB -0.033 31.547 31.700 -0.200 0.000 0.787 274 E N 0.184 120.341 120.200 -0.072 0.000 2.106 274 E HA -0.158 4.190 4.350 -0.005 0.000 0.192 274 E C 1.960 178.578 176.600 0.030 0.000 0.984 274 E CA 1.189 57.583 56.400 -0.010 0.000 0.806 274 E CB -1.438 28.247 29.700 -0.025 0.000 0.750 274 E HN 0.108 nan 8.360 nan 0.000 0.458 275 L N 0.579 121.801 121.223 -0.003 0.000 2.023 275 L HA 0.230 4.567 4.340 -0.005 0.000 0.205 275 L C 2.839 179.754 176.870 0.074 0.000 1.073 275 L CA 2.287 57.160 54.840 0.056 0.000 0.745 275 L CB -1.001 41.044 42.059 -0.023 0.000 0.900 275 L HN 0.335 nan 8.230 nan 0.000 0.435 276 A N -0.117 122.712 122.820 0.015 0.000 1.903 276 A HA -0.322 3.995 4.320 -0.005 0.000 0.219 276 A C 2.571 180.208 177.584 0.089 0.000 1.191 276 A CA 3.351 55.433 52.037 0.076 0.000 0.638 276 A CB -1.232 17.917 19.000 0.248 0.000 0.823 276 A HN 0.492 nan 8.150 nan 0.000 0.451 277 K N -0.891 119.576 120.400 0.111 0.000 1.991 277 K HA -0.164 4.153 4.320 -0.005 0.000 0.212 277 K C 1.949 178.601 176.600 0.086 0.000 1.049 277 K CA 1.967 58.313 56.287 0.098 0.000 0.932 277 K CB -1.504 31.056 32.500 0.101 0.000 0.717 277 K HN 0.723 nan 8.250 nan 0.000 0.441 278 F N 1.438 121.381 119.950 -0.011 0.000 2.043 278 F HA -0.166 4.358 4.527 -0.005 0.000 0.297 278 F C 2.111 177.914 175.800 0.005 0.000 1.121 278 F CA 2.028 60.018 58.000 -0.017 0.000 1.199 278 F CB -0.547 38.428 39.000 -0.041 0.000 0.968 278 F HN 0.131 nan 8.300 nan 0.000 0.478 279 L N -0.352 120.608 121.223 -0.440 0.000 1.990 279 L HA -0.291 4.046 4.340 -0.005 0.000 0.213 279 L C 2.853 179.633 176.870 -0.150 0.000 1.072 279 L CA 1.879 56.459 54.840 -0.432 0.000 0.755 279 L CB -1.167 40.709 42.059 -0.304 0.000 0.889 279 L HN 0.330 nan 8.230 nan 0.000 0.432 280 S N -0.414 115.240 115.700 -0.076 0.000 2.368 280 S HA -0.219 4.248 4.470 -0.005 0.000 0.225 280 S C 2.315 176.893 174.600 -0.037 0.000 1.030 280 S CA 1.793 59.986 58.200 -0.013 0.000 0.999 280 S CB -0.117 63.089 63.200 0.010 0.000 0.844 280 S HN 0.425 nan 8.310 nan 0.000 0.459 281 K N 1.197 121.554 120.400 -0.070 0.000 2.211 281 K HA 0.102 4.419 4.320 -0.005 0.000 0.203 281 K C 2.090 178.600 176.600 -0.150 0.000 1.050 281 K CA 1.355 57.596 56.287 -0.076 0.000 0.945 281 K CB -0.606 31.874 32.500 -0.033 0.000 0.732 281 K HN 0.494 nan 8.250 nan 0.000 0.451 282 R N -1.520 118.812 120.500 -0.281 0.000 2.189 282 R HA 0.104 4.441 4.340 -0.005 0.000 0.203 282 R C -0.218 175.716 176.300 -0.609 0.000 1.012 282 R CA 0.450 56.259 56.100 -0.484 0.000 1.015 282 R CB 0.366 30.187 30.300 -0.798 0.000 0.938 282 R HN 0.550 nan 8.270 nan 0.000 0.472 283 Y N -0.399 119.815 120.300 -0.143 0.000 2.658 283 Y HA 0.335 4.882 4.550 -0.005 0.000 0.362 283 Y C -1.987 173.895 175.900 -0.030 0.000 1.017 283 Y CA -2.286 55.794 58.100 -0.032 0.000 1.134 283 Y CB 1.633 40.151 38.460 0.097 0.000 1.144 283 Y HN 0.049 nan 8.280 nan 0.000 0.655 284 P HA -0.226 nan 4.420 nan 0.000 0.216 284 P C 1.560 178.822 177.300 -0.064 0.000 1.153 284 P CA 1.587 64.673 63.100 -0.023 0.000 0.848 284 P CB 0.270 31.937 31.700 -0.056 0.000 0.787 285 Q N -1.229 118.469 119.800 -0.169 0.000 2.242 285 Q HA -0.212 4.125 4.340 -0.005 0.000 0.211 285 Q C -0.097 175.665 176.000 -0.397 0.000 0.992 285 Q CA 1.473 57.062 55.803 -0.356 0.000 0.889 285 Q CB -1.253 27.116 28.738 -0.615 0.000 0.913 285 Q HN 0.299 nan 8.270 nan 0.000 0.422 286 Y N 0.627 120.952 120.300 0.042 0.000 2.360 286 Y HA 0.490 5.037 4.550 -0.005 0.000 0.337 286 Y C 0.597 176.502 175.900 0.007 0.000 1.039 286 Y CA -0.806 57.307 58.100 0.022 0.000 1.109 286 Y CB 1.254 39.723 38.460 0.015 0.000 1.201 286 Y HN -0.011 nan 8.280 nan 0.000 0.458 287 K N 2.798 123.291 120.400 0.156 0.000 2.220 287 K HA 0.550 4.867 4.320 -0.005 0.000 0.283 287 K C -0.807 175.827 176.600 0.057 0.000 1.098 287 K CA -0.311 56.020 56.287 0.072 0.000 0.928 287 K CB -0.351 32.174 32.500 0.042 0.000 1.214 287 K HN 0.568 nan 8.250 nan 0.000 0.442 288 V N 5.971 125.912 119.914 0.047 0.000 2.370 288 V HA 0.362 4.479 4.120 -0.005 0.000 0.279 288 V C -1.935 174.156 176.094 -0.005 0.000 1.029 288 V CA -1.965 60.348 62.300 0.022 0.000 0.870 288 V CB 1.533 33.369 31.823 0.023 0.000 0.984 288 V HN 0.849 nan 8.190 nan 0.000 0.451 289 P HA 0.187 nan 4.420 nan 0.000 0.276 289 P C 0.369 177.584 177.300 -0.142 0.000 1.235 289 P CA -0.050 62.971 63.100 -0.133 0.000 0.772 289 P CB 1.015 32.580 31.700 -0.224 0.000 0.871 290 T N -2.205 112.270 114.554 -0.130 0.000 3.044 290 T HA 0.158 4.505 4.350 -0.005 0.000 0.260 290 T C 0.063 174.727 174.700 -0.060 0.000 1.019 290 T CA -0.098 61.996 62.100 -0.010 0.000 0.921 290 T CB -0.174 68.714 68.868 0.034 0.000 1.053 290 T HN 0.217 nan 8.240 nan 0.000 0.533 291 D N 0.346 120.558 120.400 -0.315 0.000 2.462 291 D HA 0.443 5.080 4.640 -0.005 0.000 0.245 291 D C -0.613 175.437 176.300 -0.418 0.000 1.122 291 D CA -1.093 52.783 54.000 -0.207 0.000 0.864 291 D CB 0.745 41.477 40.800 -0.114 0.000 1.098 291 D HN 0.189 nan 8.370 nan 0.000 0.541 292 F N 1.362 121.322 119.950 0.017 0.000 2.682 292 F HA 0.284 4.808 4.527 -0.005 0.000 0.308 292 F C 2.002 177.851 175.800 0.081 0.000 1.093 292 F CA -0.021 57.999 58.000 0.035 0.000 1.244 292 F CB 0.480 39.497 39.000 0.028 0.000 1.052 292 F HN 0.557 nan 8.300 nan 0.000 0.573 293 G N 1.728 110.649 108.800 0.201 0.000 2.672 293 G HA2 -0.560 3.397 3.960 -0.005 0.000 0.332 293 G HA3 -0.560 3.397 3.960 -0.005 0.000 0.332 293 G C 1.105 176.104 174.900 0.165 0.000 1.213 293 G CA 1.305 46.490 45.100 0.141 0.000 0.980 293 G HN 0.370 nan 8.290 nan 0.000 0.548 294 D N 0.180 120.666 120.400 0.144 0.000 2.263 294 D HA 0.308 4.945 4.640 -0.005 0.000 0.208 294 D C 1.349 177.718 176.300 0.115 0.000 0.971 294 D CA 1.164 55.226 54.000 0.104 0.000 0.867 294 D CB -0.113 40.733 40.800 0.076 0.000 0.929 294 D HN 0.631 nan 8.370 nan 0.000 0.492 295 F N 1.109 121.102 119.950 0.072 0.000 2.578 295 F HA 0.325 4.849 4.527 -0.005 0.000 0.376 295 F C -1.864 173.925 175.800 -0.018 0.000 1.085 295 F CA -2.310 55.707 58.000 0.029 0.000 1.260 295 F CB 1.003 40.027 39.000 0.040 0.000 1.095 295 F HN -0.057 nan 8.300 nan 0.000 0.573 296 P HA 0.024 nan 4.420 nan 0.000 0.263 296 P C -2.150 175.133 177.300 -0.027 0.000 1.195 296 P CA -0.971 61.997 63.100 -0.220 0.000 0.762 296 P CB 0.325 31.804 31.700 -0.368 0.000 0.799 297 P HA -0.036 nan 4.420 nan 0.000 0.224 297 P C 0.359 177.652 177.300 -0.012 0.000 1.157 297 P CA 1.566 64.675 63.100 0.014 0.000 0.799 297 P CB 0.236 31.946 31.700 0.017 0.000 0.809 298 K N 0.239 120.620 120.400 -0.031 0.000 2.207 298 K HA 0.582 4.900 4.320 -0.005 0.000 0.255 298 K C 0.101 176.670 176.600 -0.052 0.000 0.941 298 K CA -0.580 55.685 56.287 -0.038 0.000 0.825 298 K CB 0.792 33.271 32.500 -0.035 0.000 1.119 298 K HN -0.031 nan 8.250 nan 0.000 0.430 299 S N 0.763 116.435 115.700 -0.047 0.000 2.646 299 S HA 0.499 4.967 4.470 -0.005 0.000 0.276 299 S C 1.922 176.494 174.600 -0.047 0.000 1.222 299 S CA -0.073 58.096 58.200 -0.053 0.000 1.014 299 S CB 1.599 64.770 63.200 -0.049 0.000 0.991 299 S HN 0.886 nan 8.310 nan 0.000 0.533 300 K N 0.449 120.822 120.400 -0.045 0.000 2.103 300 K HA 0.142 4.459 4.320 -0.005 0.000 0.204 300 K C 0.431 177.022 176.600 -0.016 0.000 1.052 300 K CA 1.167 57.435 56.287 -0.032 0.000 0.945 300 K CB -0.567 31.916 32.500 -0.029 0.000 0.722 300 K HN 0.410 nan 8.250 nan 0.000 0.443 301 L N -0.549 120.668 121.223 -0.011 0.000 2.333 301 L HA 0.607 4.944 4.340 -0.005 0.000 0.269 301 L C -0.489 176.373 176.870 -0.015 0.000 1.010 301 L CA -1.123 53.719 54.840 0.004 0.000 0.818 301 L CB 2.155 44.235 42.059 0.035 0.000 1.306 301 L HN 0.255 nan 8.230 nan 0.000 0.430 302 I N 3.397 123.959 120.570 -0.013 0.000 2.418 302 I HA 0.363 4.530 4.170 -0.005 0.000 0.287 302 I C -0.890 175.207 176.117 -0.033 0.000 1.008 302 I CA -0.516 60.766 61.300 -0.030 0.000 1.104 302 I CB 1.709 39.690 38.000 -0.031 0.000 1.264 302 I HN 0.231 nan 8.210 nan 0.000 0.438 303 I N 4.934 125.474 120.570 -0.051 0.000 2.297 303 I HA 0.211 4.378 4.170 -0.005 0.000 0.291 303 I C 0.440 176.520 176.117 -0.061 0.000 1.033 303 I CA -0.011 61.251 61.300 -0.064 0.000 1.253 303 I CB 0.918 38.870 38.000 -0.079 0.000 1.396 303 I HN 0.457 nan 8.210 nan 0.000 0.476 304 S N 4.163 119.834 115.700 -0.048 0.000 2.437 304 S HA 0.365 4.832 4.470 -0.005 0.000 0.305 304 S C 0.662 175.253 174.600 -0.014 0.000 1.109 304 S CA -0.422 57.756 58.200 -0.037 0.000 1.099 304 S CB 0.894 64.080 63.200 -0.024 0.000 1.004 304 S HN 0.540 nan 8.310 nan 0.000 0.475 305 S N 3.635 119.338 115.700 0.005 0.000 2.622 305 S HA 0.183 4.650 4.470 -0.005 0.000 0.236 305 S C 1.803 176.464 174.600 0.100 0.000 0.956 305 S CA 0.284 58.531 58.200 0.077 0.000 0.971 305 S CB 0.084 63.398 63.200 0.189 0.000 0.782 305 S HN 0.909 nan 8.310 nan 0.000 0.468 306 E N 2.409 122.644 120.200 0.057 0.000 2.204 306 E HA -0.198 4.149 4.350 -0.005 0.000 0.195 306 E C 1.709 178.351 176.600 0.069 0.000 0.990 306 E CA 1.614 58.051 56.400 0.061 0.000 0.821 306 E CB -0.606 29.113 29.700 0.033 0.000 0.750 306 E HN 0.681 nan 8.360 nan 0.000 0.477 307 K N -0.351 120.086 120.400 0.062 0.000 1.991 307 K HA -0.103 4.214 4.320 -0.005 0.000 0.212 307 K C 2.257 178.960 176.600 0.171 0.000 1.049 307 K CA 1.669 58.004 56.287 0.081 0.000 0.932 307 K CB -0.432 32.074 32.500 0.010 0.000 0.717 307 K HN 0.329 nan 8.250 nan 0.000 0.441 308 L N 0.806 122.149 121.223 0.200 0.000 2.012 308 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 308 L C 2.165 179.023 176.870 -0.019 0.000 1.073 308 L CA 1.391 56.267 54.840 0.061 0.000 0.748 308 L CB -0.332 41.648 42.059 -0.131 0.000 0.891 308 L HN 0.132 nan 8.230 nan 0.000 0.431 309 V N 0.254 120.222 119.914 0.090 0.000 2.255 309 V HA -0.360 3.757 4.120 -0.005 0.000 0.247 309 V C 3.098 179.242 176.094 0.083 0.000 1.051 309 V CA 2.693 65.071 62.300 0.131 0.000 1.018 309 V CB -1.089 30.836 31.823 0.170 0.000 0.641 309 V HN 0.652 nan 8.190 nan 0.000 0.445 310 K N -0.016 120.435 120.400 0.085 0.000 2.057 310 K HA -0.235 4.083 4.320 -0.005 0.000 0.206 310 K C 1.975 178.636 176.600 0.100 0.000 1.050 310 K CA 1.926 58.261 56.287 0.080 0.000 0.935 310 K CB -0.806 31.737 32.500 0.072 0.000 0.715 310 K HN 0.660 nan 8.250 nan 0.000 0.439 311 E N -1.103 119.173 120.200 0.127 0.000 2.171 311 E HA -0.078 4.269 4.350 -0.005 0.000 0.197 311 E C 1.434 178.167 176.600 0.222 0.000 0.997 311 E CA 2.310 58.819 56.400 0.183 0.000 0.810 311 E CB -0.140 29.706 29.700 0.242 0.000 0.738 311 E HN 0.618 nan 8.360 nan 0.000 0.467 312 G N -1.126 107.764 108.800 0.149 0.000 3.768 312 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.214 312 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.214 312 G C 0.134 175.061 174.900 0.044 0.000 1.058 312 G CA -0.253 44.971 45.100 0.206 0.000 0.890 312 G HN 0.300 nan 8.290 nan 0.000 0.393 313 F N 2.764 122.321 119.950 -0.654 0.000 2.633 313 F HA 0.488 5.012 4.527 -0.006 0.000 0.338 313 F C 0.577 176.151 175.800 -0.375 0.000 1.206 313 F CA 1.210 58.682 58.000 -0.880 0.000 1.378 313 F CB 1.053 39.222 39.000 -1.385 0.000 1.116 313 F HN 0.417 nan 8.300 nan 0.000 0.615 314 S N 4.278 119.322 115.700 -1.095 0.000 2.572 314 S HA 0.483 4.950 4.470 -0.005 0.000 0.274 314 S C -1.025 173.059 174.600 -0.860 0.000 1.150 314 S CA -0.821 57.032 58.200 -0.577 0.000 0.944 314 S CB 0.242 63.277 63.200 -0.276 0.000 1.071 314 S HN 0.508 nan 8.310 nan 0.000 0.479 315 F N 3.506 123.334 119.950 -0.204 0.000 2.506 315 F HA 0.366 4.890 4.527 -0.004 0.000 0.351 315 F C 1.694 177.340 175.800 -0.257 0.000 1.136 315 F CA 0.223 58.169 58.000 -0.090 0.000 1.298 315 F CB 0.774 39.827 39.000 0.089 0.000 1.145 315 F HN 0.707 nan 8.300 nan 0.000 0.593 316 K N 1.179 121.435 120.400 -0.240 0.000 2.262 316 K HA 0.091 4.408 4.320 -0.005 0.000 0.200 316 K C -0.671 175.774 176.600 -0.259 0.000 1.058 316 K CA 0.421 56.442 56.287 -0.444 0.000 0.974 316 K CB 0.214 32.146 32.500 -0.947 0.000 0.910 316 K HN 0.363 nan 8.250 nan 0.000 0.484 317 Y N 0.311 120.694 120.300 0.139 0.000 2.342 317 Y HA 0.446 4.992 4.550 -0.006 0.000 0.334 317 Y C 0.783 176.790 175.900 0.179 0.000 1.067 317 Y CA -1.330 56.874 58.100 0.173 0.000 1.128 317 Y CB 1.268 39.884 38.460 0.259 0.000 1.200 317 Y HN 0.005 nan 8.280 nan 0.000 0.464 318 G N 0.656 109.631 108.800 0.292 0.000 2.583 318 G HA2 0.294 4.251 3.960 -0.005 0.000 0.280 318 G HA3 0.294 4.251 3.960 -0.005 0.000 0.280 318 G C 0.689 175.683 174.900 0.157 0.000 1.376 318 G CA -0.385 44.808 45.100 0.155 0.000 1.043 318 G HN 0.603 nan 8.290 nan 0.000 0.538 319 I N -0.380 120.228 120.570 0.062 0.000 2.493 319 I HA -0.038 4.130 4.170 -0.005 0.000 0.254 319 I C 2.585 178.863 176.117 0.269 0.000 1.160 319 I CA 1.982 63.334 61.300 0.087 0.000 1.445 319 I CB -0.955 36.945 38.000 -0.167 0.000 1.086 319 I HN 0.690 nan 8.210 nan 0.000 0.433 320 E N 0.453 120.799 120.200 0.244 0.000 2.016 320 E HA -0.180 4.168 4.350 -0.005 0.000 0.190 320 E C 2.071 178.859 176.600 0.312 0.000 0.985 320 E CA 1.637 58.266 56.400 0.382 0.000 0.802 320 E CB -0.494 29.368 29.700 0.270 0.000 0.762 320 E HN 0.656 nan 8.360 nan 0.000 0.448 321 E N 0.674 121.017 120.200 0.239 0.000 2.085 321 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 321 E C 2.034 178.706 176.600 0.120 0.000 0.994 321 E CA 0.951 57.465 56.400 0.190 0.000 0.801 321 E CB -0.238 29.614 29.700 0.253 0.000 0.743 321 E HN 0.246 nan 8.360 nan 0.000 0.453 322 I N -0.356 120.290 120.570 0.126 0.000 2.127 322 I HA -0.313 3.854 4.170 -0.005 0.000 0.241 322 I C 1.925 177.928 176.117 -0.189 0.000 1.075 322 I CA 1.435 62.658 61.300 -0.130 0.000 1.334 322 I CB -0.308 37.645 38.000 -0.078 0.000 1.040 322 I HN 0.154 nan 8.210 nan 0.000 0.405 323 Y N 1.022 121.367 120.300 0.074 0.000 2.242 323 Y HA -0.241 4.307 4.550 -0.003 0.000 0.291 323 Y C 2.392 178.334 175.900 0.071 0.000 1.137 323 Y CA 1.397 59.532 58.100 0.057 0.000 1.181 323 Y CB -0.299 38.272 38.460 0.185 0.000 0.989 323 Y HN 0.197 nan 8.280 nan 0.000 0.527 324 D N 0.164 120.750 120.400 0.310 0.000 2.116 324 D HA -0.194 4.443 4.640 -0.005 0.000 0.193 324 D C 1.956 178.328 176.300 0.121 0.000 0.998 324 D CA 1.487 55.644 54.000 0.261 0.000 0.836 324 D CB -0.116 40.805 40.800 0.202 0.000 0.951 324 D HN 0.461 nan 8.370 nan 0.000 0.449 325 E N 0.384 120.597 120.200 0.021 0.000 2.017 325 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 325 E C 2.265 178.865 176.600 0.001 0.000 0.997 325 E CA 0.892 57.285 56.400 -0.012 0.000 0.804 325 E CB -0.141 29.489 29.700 -0.116 0.000 0.757 325 E HN 0.129 nan 8.360 nan 0.000 0.448 326 S N 0.797 116.418 115.700 -0.132 0.000 2.382 326 S HA -0.113 4.354 4.470 -0.005 0.000 0.228 326 S C 2.290 176.774 174.600 -0.193 0.000 1.027 326 S CA 0.834 58.920 58.200 -0.190 0.000 0.991 326 S CB -0.223 62.693 63.200 -0.475 0.000 0.823 326 S HN 0.038 nan 8.310 nan 0.000 0.469 327 V N 1.554 121.385 119.914 -0.139 0.000 2.261 327 V HA -0.185 3.932 4.120 -0.005 0.000 0.246 327 V C 2.692 178.838 176.094 0.087 0.000 1.047 327 V CA 2.172 64.426 62.300 -0.077 0.000 1.015 327 V CB -0.812 30.997 31.823 -0.023 0.000 0.642 327 V HN 0.598 nan 8.190 nan 0.000 0.446 328 E N -0.861 119.418 120.200 0.132 0.000 2.077 328 E HA -0.295 4.053 4.350 -0.005 0.000 0.193 328 E C 2.132 178.855 176.600 0.205 0.000 0.989 328 E CA 1.714 58.210 56.400 0.160 0.000 0.800 328 E CB -0.680 29.105 29.700 0.141 0.000 0.746 328 E HN 0.774 nan 8.360 nan 0.000 0.452 329 Y N -0.012 120.345 120.300 0.096 0.000 2.165 329 Y HA -0.119 4.428 4.550 -0.005 0.000 0.286 329 Y C 1.908 177.954 175.900 0.245 0.000 1.155 329 Y CA 1.911 60.097 58.100 0.145 0.000 1.164 329 Y CB -0.753 37.794 38.460 0.145 0.000 0.978 329 Y HN 0.268 nan 8.280 nan 0.000 0.513 330 F N 0.640 120.480 119.950 -0.184 0.000 2.325 330 F HA -0.062 4.461 4.527 -0.006 0.000 0.299 330 F C 2.151 177.846 175.800 -0.176 0.000 1.090 330 F CA 0.981 58.804 58.000 -0.296 0.000 1.392 330 F CB -0.564 38.313 39.000 -0.205 0.000 1.053 330 F HN 0.040 nan 8.300 nan 0.000 0.521 331 K N 0.112 120.578 120.400 0.110 0.000 1.978 331 K HA -0.172 4.145 4.320 -0.005 0.000 0.214 331 K C 2.347 178.953 176.600 0.010 0.000 1.049 331 K CA 1.457 57.788 56.287 0.074 0.000 0.939 331 K CB -0.776 31.790 32.500 0.111 0.000 0.721 331 K HN 0.163 nan 8.250 nan 0.000 0.441 332 A N 2.377 125.209 122.820 0.019 0.000 1.940 332 A HA -0.250 4.067 4.320 -0.005 0.000 0.221 332 A C 1.923 179.462 177.584 -0.075 0.000 1.190 332 A CA 1.895 53.932 52.037 -0.001 0.000 0.647 332 A CB -0.431 18.601 19.000 0.053 0.000 0.821 332 A HN 0.188 nan 8.150 nan 0.000 0.457 333 K N -1.449 118.839 120.400 -0.186 0.000 2.362 333 K HA 0.010 4.327 4.320 -0.005 0.000 0.200 333 K C 1.248 177.730 176.600 -0.195 0.000 1.046 333 K CA 0.795 56.923 56.287 -0.265 0.000 0.952 333 K CB -0.670 31.515 32.500 -0.525 0.000 0.753 333 K HN 0.972 nan 8.250 nan 0.000 0.466 334 G N 1.752 110.474 108.800 -0.130 0.000 2.221 334 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.265 334 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.265 334 G C 0.495 175.323 174.900 -0.119 0.000 1.041 334 G CA 0.128 45.176 45.100 -0.086 0.000 0.807 334 G HN 0.165 nan 8.290 nan 0.000 0.502 335 L N -1.099 120.014 121.223 -0.185 0.000 2.307 335 L HA 0.429 4.766 4.340 -0.005 0.000 0.211 335 L C 1.641 178.475 176.870 -0.061 0.000 1.099 335 L CA 0.941 55.660 54.840 -0.202 0.000 0.816 335 L CB 0.036 41.802 42.059 -0.489 0.000 0.952 335 L HN 0.379 nan 8.230 nan 0.000 0.455 336 L N -0.752 120.470 121.223 -0.001 0.000 2.365 336 L HA 0.621 4.958 4.340 -0.005 0.000 0.273 336 L C -0.186 176.755 176.870 0.118 0.000 1.000 336 L CA -0.278 54.587 54.840 0.041 0.000 0.819 336 L CB 1.226 43.258 42.059 -0.046 0.000 1.284 336 L HN 0.350 nan 8.230 nan 0.000 0.418 337 Q N 0.000 119.902 119.800 0.170 0.000 2.315 337 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 337 Q CA 0.000 55.886 55.803 0.138 0.000 1.022 337 Q CB 0.000 28.828 28.738 0.150 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481