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 1aog_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKIFDLVVIG AGSGGLEAAW NAATLYKKRV AVIDVQMVHG PPFFSALGGT DATA SEQUENCE cVNVGcVPKK LMVTGAQYME HLRESAGFGW EFDRTTLRAE WKNLIAVKDE DATA SEQUENCE AVLNINKSYD EMFRDTEGLE FFLGWGSLES KNVVNVRESA DPASAVKERL DATA SEQUENCE ETEHILLASG SWPHMPNIPG IEHCISSNEA FYLPEPPRRV LTVGGGFISV DATA SEQUENCE EFAGIFNAYK PKDGQVTLCY RGEMILRGFD HTLREELTKQ LTANGIQILT DATA SEQUENCE KENPAKVELN ADGSKSVTFE SGKKMDFDLV MMAIGRSPRT KDLQLQNAGV DATA SEQUENCE MIKNGGVQVD EYSRTNVSNI YAIGDVTNRV MLTPVAINEA AALVDTVFGT DATA SEQUENCE TPRKTDHTRV ASAVFSIPPI GTCGLIEEVA SKRYEVVAVY LSSFTPLMHK DATA SEQUENCE VSGSKYKTFV AKIITNHSDG TVLGVHLLGD NAPEIIQGIG ICLKLNAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPSYYYVKGE KMEKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.596 174.600 -0.007 0.000 1.055 3 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 K N 1.088 121.478 120.400 -0.016 0.000 6.595 4 K HA -0.039 4.287 4.320 0.010 0.000 0.817 4 K C 0.307 176.898 176.600 -0.014 0.000 2.257 4 K CA 0.560 56.836 56.287 -0.018 0.000 1.680 4 K CB -1.273 31.224 32.500 -0.005 0.000 2.220 4 K HN 0.307 nan 8.250 nan 0.000 0.275 5 I N 1.793 122.321 120.570 -0.069 0.000 3.622 5 I HA -0.378 3.798 4.170 0.010 0.000 0.171 5 I C 1.290 177.270 176.117 -0.227 0.000 0.765 5 I CA 2.097 63.283 61.300 -0.190 0.000 1.020 5 I CB -0.405 37.449 38.000 -0.244 0.000 0.803 5 I HN 0.554 nan 8.210 nan 0.000 0.300 6 F N 0.742 120.720 119.950 0.048 0.000 2.377 6 F HA 0.164 4.695 4.527 0.007 0.000 0.328 6 F C 1.697 177.559 175.800 0.103 0.000 1.094 6 F CA -0.222 57.823 58.000 0.075 0.000 1.093 6 F CB 0.382 39.433 39.000 0.085 0.000 1.214 6 F HN 0.041 nan 8.300 nan 0.000 0.518 7 D N 0.818 121.419 120.400 0.335 0.000 2.213 7 D HA 0.040 4.686 4.640 0.010 0.000 0.205 7 D C -0.142 176.440 176.300 0.471 0.000 0.961 7 D CA 1.128 55.320 54.000 0.320 0.000 0.853 7 D CB 0.547 41.413 40.800 0.109 0.000 0.967 7 D HN 0.140 nan 8.370 nan 0.000 0.496 8 L N 0.509 121.960 121.223 0.381 0.000 2.482 8 L HA 0.342 4.688 4.340 0.010 0.000 0.263 8 L C -1.588 175.405 176.870 0.204 0.000 0.957 8 L CA -0.704 54.354 54.840 0.363 0.000 0.836 8 L CB 2.414 44.699 42.059 0.376 0.000 1.324 8 L HN -0.364 nan 8.230 nan 0.000 0.406 9 V N 4.968 124.969 119.914 0.144 0.000 2.495 9 V HA 0.650 4.776 4.120 0.010 0.000 0.298 9 V C -0.712 175.422 176.094 0.067 0.000 1.031 9 V CA -0.675 61.630 62.300 0.009 0.000 0.871 9 V CB 2.062 33.852 31.823 -0.056 0.000 0.988 9 V HN 0.521 nan 8.190 nan 0.000 0.432 10 V N 6.247 126.194 119.914 0.055 0.000 2.378 10 V HA 0.484 4.611 4.120 0.010 0.000 0.288 10 V C -0.153 175.966 176.094 0.042 0.000 1.016 10 V CA -0.398 61.952 62.300 0.083 0.000 0.840 10 V CB 1.670 33.567 31.823 0.124 0.000 0.994 10 V HN 0.673 nan 8.190 nan 0.000 0.431 11 I N 4.726 125.315 120.570 0.032 0.000 2.297 11 I HA 0.677 4.853 4.170 0.010 0.000 0.291 11 I C 0.751 176.875 176.117 0.012 0.000 1.033 11 I CA 0.037 61.336 61.300 -0.002 0.000 1.253 11 I CB 1.124 39.120 38.000 -0.006 0.000 1.396 11 I HN 0.875 nan 8.210 nan 0.000 0.476 12 G N 4.650 113.451 108.800 0.001 0.000 3.435 12 G HA2 0.110 4.077 3.960 0.010 0.000 0.683 12 G HA3 0.110 4.077 3.960 0.010 0.000 0.683 12 G C -0.392 174.543 174.900 0.058 0.000 1.189 12 G CA -0.417 44.694 45.100 0.017 0.000 1.069 12 G HN 0.899 nan 8.290 nan 0.000 0.508 13 A N 1.760 124.621 122.820 0.068 0.000 3.293 13 A HA 0.797 5.123 4.320 0.010 0.000 0.282 13 A C 1.251 178.829 177.584 -0.010 0.000 1.394 13 A CA 1.075 53.162 52.037 0.083 0.000 1.118 13 A CB -0.184 18.910 19.000 0.157 0.000 1.133 13 A HN 2.003 nan 8.150 nan 0.000 0.627 14 G N -0.724 108.077 108.800 0.002 0.000 3.008 14 G HA2 0.409 4.375 3.960 0.010 0.000 0.181 14 G HA3 0.409 4.375 3.960 0.010 0.000 0.181 14 G C 1.043 175.928 174.900 -0.026 0.000 1.309 14 G CA 0.490 45.580 45.100 -0.016 0.000 1.009 14 G HN 0.255 nan 8.290 nan 0.000 0.584 15 S N -0.232 115.473 115.700 0.008 0.000 2.365 15 S HA -0.138 4.338 4.470 0.010 0.000 0.225 15 S C 2.364 176.983 174.600 0.032 0.000 1.039 15 S CA 1.880 60.091 58.200 0.019 0.000 1.033 15 S CB -0.625 62.601 63.200 0.043 0.000 0.887 15 S HN 0.780 nan 8.310 nan 0.000 0.447 16 G N 0.763 109.594 108.800 0.051 0.000 2.411 16 G HA2 0.152 4.118 3.960 0.010 0.000 0.213 16 G HA3 0.152 4.118 3.960 0.010 0.000 0.213 16 G C 1.438 176.384 174.900 0.076 0.000 1.166 16 G CA 0.671 45.810 45.100 0.065 0.000 0.802 16 G HN 0.555 nan 8.290 nan 0.000 0.533 17 G N 1.165 110.009 108.800 0.073 0.000 2.446 17 G HA2 -0.192 3.774 3.960 0.010 0.000 0.217 17 G HA3 -0.192 3.774 3.960 0.010 0.000 0.217 17 G C 1.786 176.751 174.900 0.108 0.000 1.168 17 G CA 0.773 45.929 45.100 0.094 0.000 0.771 17 G HN 0.395 nan 8.290 nan 0.000 0.551 18 L N -0.030 121.230 121.223 0.062 0.000 2.141 18 L HA -0.004 4.342 4.340 0.010 0.000 0.209 18 L C 2.775 179.712 176.870 0.112 0.000 1.094 18 L CA 1.228 56.102 54.840 0.056 0.000 0.763 18 L CB -0.243 41.744 42.059 -0.120 0.000 0.908 18 L HN 0.258 nan 8.230 nan 0.000 0.437 19 E N 0.623 120.881 120.200 0.098 0.000 2.051 19 E HA -0.212 4.144 4.350 0.010 0.000 0.192 19 E C 2.136 178.852 176.600 0.194 0.000 0.991 19 E CA 1.652 58.136 56.400 0.140 0.000 0.799 19 E CB -0.105 29.654 29.700 0.097 0.000 0.748 19 E HN 0.358 nan 8.360 nan 0.000 0.449 20 A N 0.793 123.708 122.820 0.158 0.000 1.877 20 A HA -0.035 4.291 4.320 0.010 0.000 0.216 20 A C 2.455 180.153 177.584 0.190 0.000 1.186 20 A CA 2.183 54.319 52.037 0.164 0.000 0.620 20 A CB -1.121 17.961 19.000 0.137 0.000 0.822 20 A HN 0.393 nan 8.150 nan 0.000 0.443 21 A N -1.067 121.869 122.820 0.192 0.000 1.858 21 A HA -0.204 4.122 4.320 0.010 0.000 0.216 21 A C 2.153 179.841 177.584 0.172 0.000 1.190 21 A CA 1.469 53.621 52.037 0.190 0.000 0.617 21 A CB -1.053 18.081 19.000 0.224 0.000 0.827 21 A HN 0.859 nan 8.150 nan 0.000 0.443 22 W N 1.179 122.487 121.300 0.012 0.000 2.333 22 W HA -0.212 4.451 4.660 0.005 0.000 0.316 22 W C 1.932 178.461 176.519 0.016 0.000 1.215 22 W CA 1.990 59.324 57.345 -0.019 0.000 1.278 22 W CB -0.640 28.804 29.460 -0.027 0.000 1.154 22 W HN 0.527 nan 8.180 nan 0.000 0.486 23 N N 0.380 119.161 118.700 0.135 0.000 2.120 23 N HA -0.175 4.571 4.740 0.010 0.000 0.188 23 N C 1.952 177.493 175.510 0.051 0.000 1.024 23 N CA 1.455 54.541 53.050 0.060 0.000 0.852 23 N CB -0.484 38.127 38.487 0.206 0.000 1.003 23 N HN 0.106 nan 8.380 nan 0.000 0.424 24 A N 1.205 124.099 122.820 0.123 0.000 1.930 24 A HA 0.039 4.365 4.320 0.010 0.000 0.217 24 A C 2.316 179.855 177.584 -0.074 0.000 1.175 24 A CA 1.582 53.678 52.037 0.099 0.000 0.627 24 A CB -0.528 18.503 19.000 0.050 0.000 0.815 24 A HN 0.354 nan 8.150 nan 0.000 0.443 25 A N -0.559 122.175 122.820 -0.143 0.000 1.929 25 A HA 0.005 4.331 4.320 0.010 0.000 0.216 25 A C 2.409 179.809 177.584 -0.307 0.000 1.176 25 A CA 2.311 54.228 52.037 -0.199 0.000 0.628 25 A CB -0.944 17.938 19.000 -0.197 0.000 0.816 25 A HN 0.675 nan 8.150 nan 0.000 0.444 26 T N -2.148 112.115 114.554 -0.486 0.000 2.925 26 T HA 0.124 4.480 4.350 0.010 0.000 0.245 26 T C 1.876 176.361 174.700 -0.358 0.000 1.025 26 T CA 0.939 62.731 62.100 -0.512 0.000 1.149 26 T CB -0.583 67.760 68.868 -0.874 0.000 0.866 26 T HN 0.212 nan 8.240 nan 0.000 0.437 27 L N -1.060 119.943 121.223 -0.366 0.000 2.093 27 L HA 0.090 4.436 4.340 0.010 0.000 0.208 27 L C 2.082 178.581 176.870 -0.617 0.000 1.085 27 L CA 1.407 55.953 54.840 -0.491 0.000 0.755 27 L CB -0.508 41.149 42.059 -0.669 0.000 0.904 27 L HN 0.252 nan 8.230 nan 0.000 0.435 28 Y N -0.838 119.384 120.300 -0.129 0.000 2.481 28 Y HA 0.159 4.715 4.550 0.010 0.000 0.247 28 Y C 0.679 176.476 175.900 -0.171 0.000 1.151 28 Y CA -0.872 57.150 58.100 -0.129 0.000 1.238 28 Y CB 0.194 38.571 38.460 -0.139 0.000 1.179 28 Y HN 0.001 nan 8.280 nan 0.000 0.524 29 K N 0.219 120.566 120.400 -0.088 0.000 3.069 29 K HA -0.189 4.137 4.320 0.010 0.000 0.267 29 K C -0.571 175.967 176.600 -0.103 0.000 1.082 29 K CA 0.446 56.674 56.287 -0.098 0.000 0.782 29 K CB -1.017 31.441 32.500 -0.071 0.000 1.230 29 K HN 0.056 nan 8.250 nan 0.000 0.488 30 K N 1.262 121.569 120.400 -0.156 0.000 2.098 30 K HA 0.271 4.597 4.320 0.010 0.000 0.261 30 K C 0.194 176.752 176.600 -0.071 0.000 0.987 30 K CA -0.627 55.540 56.287 -0.199 0.000 0.916 30 K CB 1.177 33.378 32.500 -0.499 0.000 1.039 30 K HN 0.158 nan 8.250 nan 0.000 0.455 31 R N 1.549 122.059 120.500 0.018 0.000 2.234 31 R HA 0.268 4.614 4.340 0.010 0.000 0.324 31 R C -0.897 175.603 176.300 0.334 0.000 1.054 31 R CA -0.323 55.873 56.100 0.160 0.000 0.912 31 R CB 0.500 30.863 30.300 0.105 0.000 1.030 31 R HN 0.232 nan 8.270 nan 0.000 0.455 32 V N 3.450 123.554 119.914 0.317 0.000 2.604 32 V HA 0.619 4.745 4.120 0.010 0.000 0.305 32 V C -0.339 175.838 176.094 0.139 0.000 1.043 32 V CA -0.891 61.548 62.300 0.231 0.000 0.888 32 V CB 1.728 33.643 31.823 0.153 0.000 0.995 32 V HN 0.918 nan 8.190 nan 0.000 0.429 33 A N 4.168 126.874 122.820 -0.190 0.000 2.337 33 A HA 0.927 5.253 4.320 0.010 0.000 0.329 33 A C -0.890 176.688 177.584 -0.010 0.000 1.146 33 A CA -0.559 51.325 52.037 -0.255 0.000 0.800 33 A CB 1.606 20.101 19.000 -0.843 0.000 1.220 33 A HN 0.706 nan 8.150 nan 0.000 0.472 34 V N 2.738 122.713 119.914 0.102 0.000 2.735 34 V HA 0.517 4.643 4.120 0.010 0.000 0.310 34 V C -0.587 175.473 176.094 -0.056 0.000 1.061 34 V CA -0.258 62.113 62.300 0.119 0.000 0.913 34 V CB 1.700 33.737 31.823 0.356 0.000 1.005 34 V HN 0.775 nan 8.190 nan 0.000 0.428 35 I N 3.337 123.853 120.570 -0.090 0.000 2.509 35 I HA 0.650 4.826 4.170 0.010 0.000 0.293 35 I C -0.724 175.292 176.117 -0.168 0.000 1.020 35 I CA -0.173 60.977 61.300 -0.249 0.000 1.088 35 I CB 2.061 39.954 38.000 -0.179 0.000 1.267 35 I HN 0.588 nan 8.210 nan 0.000 0.430 36 D N 2.383 122.644 120.400 -0.231 0.000 2.599 36 D HA 0.233 4.879 4.640 0.010 0.000 0.252 36 D C 0.295 176.468 176.300 -0.212 0.000 1.232 36 D CA -0.358 53.579 54.000 -0.105 0.000 0.819 36 D CB 2.801 43.703 40.800 0.170 0.000 1.401 36 D HN 0.328 nan 8.370 nan 0.000 0.429 37 V N -0.954 118.737 119.914 -0.372 0.000 3.052 37 V HA 0.275 4.401 4.120 0.010 0.000 0.254 37 V C 0.495 176.530 176.094 -0.097 0.000 1.100 37 V CA 0.968 62.942 62.300 -0.543 0.000 1.112 37 V CB -0.061 31.016 31.823 -1.243 0.000 0.738 37 V HN 0.372 nan 8.190 nan 0.000 0.469 38 Q N -1.163 118.663 119.800 0.042 0.000 2.416 38 Q HA 0.527 4.873 4.340 0.010 0.000 0.281 38 Q C 0.138 176.202 176.000 0.106 0.000 1.067 38 Q CA -0.844 55.032 55.803 0.121 0.000 0.809 38 Q CB 2.260 31.078 28.738 0.134 0.000 1.418 38 Q HN 0.049 nan 8.270 nan 0.000 0.411 39 M N 0.173 119.817 119.600 0.073 0.000 2.248 39 M HA 0.076 4.562 4.480 0.010 0.000 0.265 39 M C 0.801 177.100 176.300 -0.002 0.000 1.079 39 M CA 1.064 56.362 55.300 -0.004 0.000 1.150 39 M CB 0.125 32.727 32.600 0.003 0.000 1.366 39 M HN 0.516 nan 8.290 nan 0.000 0.433 40 V N -1.200 118.723 119.914 0.016 0.000 2.914 40 V HA 0.450 4.576 4.120 0.010 0.000 0.314 40 V C -0.325 175.783 176.094 0.023 0.000 1.084 40 V CA -1.369 60.954 62.300 0.038 0.000 0.963 40 V CB 0.918 32.736 31.823 -0.008 0.000 1.025 40 V HN 0.648 nan 8.190 nan 0.000 0.432 41 H N 1.664 120.770 119.070 0.060 0.000 2.983 41 H HA 0.600 5.161 4.556 0.009 0.000 0.361 41 H C 0.435 175.790 175.328 0.044 0.000 1.145 41 H CA 0.717 56.825 56.048 0.100 0.000 1.404 41 H CB 0.191 30.048 29.762 0.159 0.000 1.356 41 H HN 2.084 nan 8.280 nan 0.000 0.612 42 G N 0.720 109.519 108.800 -0.002 0.000 2.423 42 G HA2 -0.050 3.916 3.960 0.010 0.000 0.684 42 G HA3 -0.050 3.916 3.960 0.010 0.000 0.684 42 G C -3.060 171.375 174.900 -0.775 0.000 1.309 42 G CA -0.855 43.954 45.100 -0.486 0.000 0.950 42 G HN 0.762 nan 8.290 nan 0.000 0.587 43 P HA 0.154 nan 4.420 nan 0.000 0.265 43 P C -1.410 175.468 177.300 -0.705 0.000 1.187 43 P CA -0.420 62.028 63.100 -1.086 0.000 0.766 43 P CB 0.555 31.841 31.700 -0.690 0.000 0.820 44 P HA 0.024 nan 4.420 nan 0.000 0.226 44 P C 0.581 177.485 177.300 -0.661 0.000 1.161 44 P CA 1.211 63.832 63.100 -0.799 0.000 0.804 44 P CB 0.151 31.341 31.700 -0.850 0.000 0.829 45 F N -1.961 117.894 119.950 -0.159 0.000 2.727 45 F HA 0.259 4.791 4.527 0.008 0.000 0.302 45 F C 1.327 177.329 175.800 0.336 0.000 1.097 45 F CA -0.629 57.456 58.000 0.142 0.000 1.330 45 F CB -0.831 38.236 39.000 0.112 0.000 1.084 45 F HN -0.271 nan 8.300 nan 0.000 0.578 46 F N -1.572 118.564 119.950 0.311 0.000 2.560 46 F HA -0.382 4.152 4.527 0.012 0.000 0.695 46 F C 1.485 177.451 175.800 0.277 0.000 0.486 46 F CA 1.204 59.365 58.000 0.269 0.000 0.722 46 F CB -1.778 37.419 39.000 0.329 0.000 1.608 46 F HN -0.073 nan 8.300 nan 0.000 0.266 47 S N 0.428 116.437 115.700 0.516 0.000 2.632 47 S HA 0.781 5.258 4.470 0.010 0.000 0.267 47 S C 0.057 174.790 174.600 0.223 0.000 1.276 47 S CA 0.193 58.593 58.200 0.333 0.000 0.998 47 S CB 1.228 64.631 63.200 0.339 0.000 0.953 47 S HN 0.965 nan 8.310 nan 0.000 0.547 48 A N 1.389 124.299 122.820 0.150 0.000 2.573 48 A HA 0.561 4.887 4.320 0.010 0.000 0.310 48 A C -1.358 176.258 177.584 0.054 0.000 1.142 48 A CA -0.838 51.258 52.037 0.098 0.000 0.620 48 A CB -0.130 18.936 19.000 0.110 0.000 1.382 48 A HN 0.817 nan 8.150 nan 0.000 0.545 49 L N 1.176 122.401 121.223 0.003 0.000 2.667 49 L HA 0.404 4.751 4.340 0.010 0.000 0.278 49 L C 1.283 178.126 176.870 -0.045 0.000 1.217 49 L CA 2.716 57.504 54.840 -0.086 0.000 0.935 49 L CB -0.304 41.614 42.059 -0.234 0.000 1.193 49 L HN 2.105 nan 8.230 nan 0.000 0.493 50 G N 2.055 110.737 108.800 -0.196 0.000 2.352 50 G HA2 0.177 4.143 3.960 0.010 0.000 0.204 50 G HA3 0.177 4.143 3.960 0.010 0.000 0.204 50 G C 1.033 175.881 174.900 -0.087 0.000 1.004 50 G CA 0.125 45.078 45.100 -0.244 0.000 0.648 50 G HN 2.049 nan 8.290 nan 0.000 0.491 51 G N -1.464 107.333 108.800 -0.005 0.000 2.660 51 G HA2 0.176 4.142 3.960 0.010 0.000 0.247 51 G HA3 0.176 4.142 3.960 0.010 0.000 0.247 51 G C 0.709 175.658 174.900 0.081 0.000 1.328 51 G CA 0.691 45.818 45.100 0.045 0.000 0.884 51 G HN 1.249 nan 8.290 nan 0.000 0.531 52 T N -0.506 114.111 114.554 0.106 0.000 2.777 52 T HA -0.167 4.189 4.350 0.010 0.000 0.266 52 T C 2.488 177.227 174.700 0.066 0.000 1.040 52 T CA 2.471 64.641 62.100 0.116 0.000 1.141 52 T CB -0.563 68.396 68.868 0.152 0.000 0.868 52 T HN 1.122 nan 8.240 nan 0.000 0.444 53 c N 1.247 119.885 118.600 0.064 0.000 2.436 53 c HA -0.055 4.521 4.570 0.010 0.000 0.277 53 c C 2.760 176.848 174.090 -0.004 0.000 1.241 53 c CA 0.597 56.950 56.329 0.041 0.000 1.721 53 c CB -1.239 41.303 42.510 0.053 0.000 2.043 53 c HN 0.370 nan 8.230 nan 0.000 0.472 54 V N 1.936 121.861 119.914 0.018 0.000 2.295 54 V HA -0.174 3.952 4.120 0.010 0.000 0.246 54 V C 2.352 178.413 176.094 -0.056 0.000 1.049 54 V CA 2.441 64.746 62.300 0.007 0.000 1.024 54 V CB -0.684 31.200 31.823 0.101 0.000 0.648 54 V HN 0.599 nan 8.190 nan 0.000 0.447 55 N N 0.180 118.867 118.700 -0.021 0.000 2.305 55 N HA -0.007 4.739 4.740 0.010 0.000 0.179 55 N C 0.900 176.308 175.510 -0.171 0.000 1.019 55 N CA 1.721 54.755 53.050 -0.026 0.000 0.869 55 N CB 0.708 39.275 38.487 0.133 0.000 1.000 55 N HN 0.531 nan 8.380 nan 0.000 0.431 56 V N -2.765 117.025 119.914 -0.206 0.000 2.793 56 V HA 0.706 4.832 4.120 0.010 0.000 0.361 56 V C 0.244 176.160 176.094 -0.298 0.000 1.298 56 V CA -0.471 61.527 62.300 -0.503 0.000 1.343 56 V CB 0.591 32.397 31.823 -0.029 0.000 1.410 56 V HN 0.175 nan 8.190 nan 0.000 0.656 57 G N -0.214 108.443 108.800 -0.239 0.000 3.321 57 G HA2 0.261 4.227 3.960 0.010 0.000 0.169 57 G HA3 0.261 4.227 3.960 0.010 0.000 0.169 57 G C 0.847 175.761 174.900 0.023 0.000 1.153 57 G CA 0.620 45.737 45.100 0.029 0.000 1.007 57 G HN 0.302 nan 8.290 nan 0.000 0.668 58 c N 0.127 118.752 118.600 0.042 0.000 2.376 58 c HA -0.033 4.543 4.570 0.010 0.000 0.275 58 c C 2.842 176.878 174.090 -0.090 0.000 1.200 58 c CA 1.093 57.422 56.329 0.000 0.000 1.756 58 c CB -1.491 41.024 42.510 0.008 0.000 2.050 58 c HN 0.268 nan 8.230 nan 0.000 0.460 59 V N 2.808 122.663 119.914 -0.100 0.000 2.244 59 V HA -0.113 4.014 4.120 0.010 0.000 0.244 59 V C 0.338 176.335 176.094 -0.162 0.000 1.042 59 V CA 2.560 64.781 62.300 -0.131 0.000 1.006 59 V CB -1.959 29.799 31.823 -0.108 0.000 0.641 59 V HN 0.361 nan 8.190 nan 0.000 0.446 60 P HA -0.213 nan 4.420 nan 0.000 0.216 60 P C 1.412 178.687 177.300 -0.042 0.000 1.150 60 P CA 1.948 64.930 63.100 -0.196 0.000 0.837 60 P CB -0.071 31.367 31.700 -0.437 0.000 0.786 61 K N 0.608 121.028 120.400 0.033 0.000 2.155 61 K HA -0.123 4.203 4.320 0.010 0.000 0.203 61 K C 2.175 178.660 176.600 -0.191 0.000 1.052 61 K CA 1.472 57.746 56.287 -0.021 0.000 0.948 61 K CB -0.744 31.776 32.500 0.033 0.000 0.728 61 K HN -0.141 nan 8.250 nan 0.000 0.448 62 K N 1.242 121.490 120.400 -0.253 0.000 2.097 62 K HA 0.041 4.367 4.320 0.010 0.000 0.205 62 K C 1.842 178.296 176.600 -0.243 0.000 1.050 62 K CA 1.378 57.437 56.287 -0.380 0.000 0.938 62 K CB -0.383 31.834 32.500 -0.471 0.000 0.718 62 K HN 0.308 nan 8.250 nan 0.000 0.442 63 L N -0.166 120.950 121.223 -0.179 0.000 2.046 63 L HA -0.152 4.194 4.340 0.010 0.000 0.208 63 L C 2.505 179.305 176.870 -0.118 0.000 1.077 63 L CA 1.475 56.237 54.840 -0.131 0.000 0.747 63 L CB -0.375 41.607 42.059 -0.128 0.000 0.896 63 L HN 0.245 nan 8.230 nan 0.000 0.432 64 M N -1.238 118.269 119.600 -0.156 0.000 2.200 64 M HA -0.135 4.351 4.480 0.010 0.000 0.265 64 M C 2.240 178.478 176.300 -0.103 0.000 1.066 64 M CA 1.083 56.277 55.300 -0.176 0.000 1.127 64 M CB -0.198 32.238 32.600 -0.274 0.000 1.379 64 M HN 0.047 nan 8.290 nan 0.000 0.420 65 V N -0.119 119.708 119.914 -0.145 0.000 2.427 65 V HA -0.206 3.920 4.120 0.010 0.000 0.248 65 V C 2.272 178.322 176.094 -0.073 0.000 1.051 65 V CA 2.045 64.285 62.300 -0.101 0.000 1.048 65 V CB -0.926 30.827 31.823 -0.116 0.000 0.666 65 V HN 0.478 nan 8.190 nan 0.000 0.456 66 T N 0.359 114.856 114.554 -0.095 0.000 2.788 66 T HA -0.102 4.254 4.350 0.010 0.000 0.268 66 T C 1.925 176.580 174.700 -0.075 0.000 1.044 66 T CA 1.503 63.532 62.100 -0.119 0.000 1.139 66 T CB -0.568 68.249 68.868 -0.086 0.000 0.867 66 T HN 0.617 nan 8.240 nan 0.000 0.454 67 G N 1.159 110.023 108.800 0.106 0.000 2.421 67 G HA2 -0.069 3.897 3.960 0.010 0.000 0.216 67 G HA3 -0.069 3.897 3.960 0.010 0.000 0.216 67 G C 1.835 176.913 174.900 0.297 0.000 1.171 67 G CA 0.879 46.184 45.100 0.340 0.000 0.775 67 G HN 0.572 nan 8.290 nan 0.000 0.543 68 A N 0.172 123.129 122.820 0.227 0.000 1.933 68 A HA -0.094 4.232 4.320 0.010 0.000 0.218 68 A C 2.298 179.863 177.584 -0.033 0.000 1.175 68 A CA 2.243 54.347 52.037 0.112 0.000 0.628 68 A CB -0.430 18.643 19.000 0.121 0.000 0.814 68 A HN 0.412 nan 8.150 nan 0.000 0.444 69 Q N -1.045 118.682 119.800 -0.122 0.000 2.234 69 Q HA -0.183 4.163 4.340 0.010 0.000 0.206 69 Q C 1.399 177.172 176.000 -0.378 0.000 0.980 69 Q CA 1.773 57.405 55.803 -0.284 0.000 0.869 69 Q CB -0.709 27.824 28.738 -0.342 0.000 0.912 69 Q HN 0.723 nan 8.270 nan 0.000 0.436 70 Y N -0.546 119.725 120.300 -0.050 0.000 2.403 70 Y HA -0.148 4.408 4.550 0.010 0.000 0.291 70 Y C 2.120 178.008 175.900 -0.021 0.000 1.143 70 Y CA 1.338 59.450 58.100 0.020 0.000 1.257 70 Y CB -0.427 38.056 38.460 0.038 0.000 0.984 70 Y HN 0.251 nan 8.280 nan 0.000 0.550 71 M N -0.290 119.340 119.600 0.050 0.000 2.229 71 M HA -0.199 4.287 4.480 0.010 0.000 0.264 71 M C 1.729 178.052 176.300 0.038 0.000 1.063 71 M CA 1.626 56.945 55.300 0.033 0.000 1.114 71 M CB 0.123 32.709 32.600 -0.024 0.000 1.387 71 M HN 0.100 nan 8.290 nan 0.000 0.420 72 E N -0.148 120.021 120.200 -0.051 0.000 2.028 72 E HA -0.201 4.155 4.350 0.010 0.000 0.191 72 E C 1.942 178.559 176.600 0.028 0.000 0.988 72 E CA 1.340 57.705 56.400 -0.058 0.000 0.799 72 E CB -0.907 28.676 29.700 -0.195 0.000 0.755 72 E HN 0.627 nan 8.360 nan 0.000 0.447 73 H N 0.843 119.961 119.070 0.079 0.000 2.319 73 H HA -0.055 4.507 4.556 0.010 0.000 0.299 73 H C 2.454 177.856 175.328 0.125 0.000 1.092 73 H CA 0.990 57.090 56.048 0.086 0.000 1.302 73 H CB -0.557 29.265 29.762 0.100 0.000 1.373 73 H HN 0.091 nan 8.280 nan 0.000 0.497 74 L N 0.049 121.444 121.223 0.287 0.000 2.083 74 L HA -0.152 4.195 4.340 0.010 0.000 0.209 74 L C 2.861 179.915 176.870 0.306 0.000 1.083 74 L CA 1.177 56.197 54.840 0.299 0.000 0.752 74 L CB -0.268 41.962 42.059 0.286 0.000 0.899 74 L HN 0.152 nan 8.230 nan 0.000 0.433 75 R N 0.514 121.144 120.500 0.217 0.000 2.062 75 R HA -0.148 4.199 4.340 0.010 0.000 0.229 75 R C 2.055 178.474 176.300 0.198 0.000 1.128 75 R CA 1.462 57.666 56.100 0.173 0.000 0.960 75 R CB -0.051 30.328 30.300 0.132 0.000 0.855 75 R HN 0.358 nan 8.270 nan 0.000 0.432 76 E N 0.308 120.641 120.200 0.222 0.000 2.268 76 E HA -0.124 4.232 4.350 0.010 0.000 0.195 76 E C 1.865 178.679 176.600 0.358 0.000 0.995 76 E CA 1.184 57.748 56.400 0.274 0.000 0.836 76 E CB 0.100 29.971 29.700 0.284 0.000 0.763 76 E HN 0.465 nan 8.360 nan 0.000 0.491 77 S N 1.112 117.009 115.700 0.328 0.000 2.400 77 S HA -0.191 4.285 4.470 0.010 0.000 0.232 77 S C 2.249 177.155 174.600 0.510 0.000 1.025 77 S CA 0.904 59.339 58.200 0.392 0.000 0.993 77 S CB -0.276 63.089 63.200 0.275 0.000 0.808 77 S HN 0.298 nan 8.310 nan 0.000 0.478 78 A N 1.819 124.853 122.820 0.356 0.000 1.978 78 A HA 0.156 4.482 4.320 0.010 0.000 0.220 78 A C 2.306 180.004 177.584 0.190 0.000 1.170 78 A CA 1.504 53.690 52.037 0.248 0.000 0.636 78 A CB -1.590 17.490 19.000 0.133 0.000 0.810 78 A HN 0.696 nan 8.150 nan 0.000 0.448 79 G N -2.528 106.381 108.800 0.181 0.000 2.744 79 G HA2 0.105 4.071 3.960 0.010 0.000 0.211 79 G HA3 0.105 4.071 3.960 0.010 0.000 0.211 79 G C 0.755 175.485 174.900 -0.284 0.000 1.143 79 G CA 0.490 45.554 45.100 -0.059 0.000 0.788 79 G HN 0.459 nan 8.290 nan 0.000 0.534 80 F N -0.195 119.842 119.950 0.144 0.000 2.654 80 F HA 0.386 4.920 4.527 0.011 0.000 0.303 80 F C 1.718 177.552 175.800 0.057 0.000 1.099 80 F CA 0.115 58.195 58.000 0.133 0.000 1.270 80 F CB 0.981 40.119 39.000 0.230 0.000 1.024 80 F HN 0.165 nan 8.300 nan 0.000 0.548 81 G N -0.853 108.028 108.800 0.135 0.000 2.159 81 G HA2 -0.287 3.679 3.960 0.010 0.000 0.227 81 G HA3 -0.287 3.679 3.960 0.010 0.000 0.227 81 G C -0.254 174.581 174.900 -0.109 0.000 0.986 81 G CA -0.718 44.362 45.100 -0.033 0.000 0.651 81 G HN 0.244 nan 8.290 nan 0.000 0.523 82 W N 1.398 122.790 121.300 0.153 0.000 2.322 82 W HA 0.686 5.353 4.660 0.011 0.000 0.307 82 W C 0.250 176.877 176.519 0.182 0.000 1.220 82 W CA -0.434 57.013 57.345 0.169 0.000 1.210 82 W CB 0.931 30.511 29.460 0.200 0.000 1.223 82 W HN -0.042 nan 8.180 nan 0.000 0.511 83 E N 3.728 124.140 120.200 0.353 0.000 2.266 83 E HA 0.521 4.877 4.350 0.010 0.000 0.268 83 E C -0.882 175.940 176.600 0.369 0.000 0.879 83 E CA -0.952 55.588 56.400 0.235 0.000 0.762 83 E CB 2.169 31.925 29.700 0.093 0.000 1.199 83 E HN 0.330 nan 8.360 nan 0.000 0.422 84 F N -1.658 118.362 119.950 0.116 0.000 2.745 84 F HA 0.442 4.975 4.527 0.011 0.000 0.316 84 F C -0.440 175.400 175.800 0.067 0.000 1.155 84 F CA -1.420 56.636 58.000 0.092 0.000 0.937 84 F CB 0.636 39.694 39.000 0.097 0.000 1.361 84 F HN 0.069 nan 8.300 nan 0.000 0.472 85 D N 1.197 121.722 120.400 0.209 0.000 2.416 85 D HA 0.198 4.844 4.640 0.010 0.000 0.240 85 D C 0.893 177.206 176.300 0.021 0.000 1.250 85 D CA 0.182 54.222 54.000 0.067 0.000 0.967 85 D CB 0.453 41.315 40.800 0.102 0.000 1.059 85 D HN 0.577 nan 8.370 nan 0.000 0.512 86 R N 1.150 121.508 120.500 -0.236 0.000 2.328 86 R HA -0.061 4.285 4.340 0.010 0.000 0.207 86 R C 1.610 177.891 176.300 -0.031 0.000 1.056 86 R CA 1.111 57.055 56.100 -0.260 0.000 1.016 86 R CB 0.007 30.070 30.300 -0.395 0.000 0.872 86 R HN 0.446 nan 8.270 nan 0.000 0.471 87 T N -2.899 111.654 114.554 -0.001 0.000 3.113 87 T HA -0.040 4.316 4.350 0.010 0.000 0.256 87 T C 1.655 176.391 174.700 0.060 0.000 1.131 87 T CA 1.033 63.148 62.100 0.026 0.000 1.074 87 T CB 0.086 68.964 68.868 0.016 0.000 0.944 87 T HN 0.194 nan 8.240 nan 0.000 0.516 88 T N -0.532 114.080 114.554 0.098 0.000 3.086 88 T HA 0.354 4.710 4.350 0.010 0.000 0.250 88 T C 0.417 175.193 174.700 0.125 0.000 1.074 88 T CA -0.619 61.545 62.100 0.106 0.000 0.988 88 T CB -0.355 68.582 68.868 0.115 0.000 0.988 88 T HN 0.260 nan 8.240 nan 0.000 0.530 89 L N 3.868 125.186 121.223 0.160 0.000 2.418 89 L HA 0.429 4.775 4.340 0.010 0.000 0.274 89 L C 0.179 177.113 176.870 0.107 0.000 1.135 89 L CA -0.161 54.783 54.840 0.173 0.000 0.870 89 L CB -0.022 42.184 42.059 0.245 0.000 1.154 89 L HN 0.473 nan 8.230 nan 0.000 0.462 90 R N 4.432 124.983 120.500 0.086 0.000 2.740 90 R HA 0.915 5.261 4.340 0.010 0.000 0.273 90 R C -1.567 174.778 176.300 0.075 0.000 0.998 90 R CA -0.762 55.384 56.100 0.077 0.000 0.900 90 R CB 1.247 31.595 30.300 0.080 0.000 1.223 90 R HN 0.611 nan 8.270 nan 0.000 0.466 91 A N 1.561 124.434 122.820 0.088 0.000 2.274 91 A HA 0.383 4.709 4.320 0.010 0.000 0.309 91 A C -0.777 176.979 177.584 0.286 0.000 1.226 91 A CA -0.545 51.566 52.037 0.125 0.000 0.853 91 A CB 1.121 20.094 19.000 -0.045 0.000 1.146 91 A HN 0.754 nan 8.150 nan 0.000 0.518 92 E N 2.900 123.287 120.200 0.311 0.000 2.103 92 E HA 0.125 4.481 4.350 0.010 0.000 0.254 92 E C 0.688 177.480 176.600 0.321 0.000 0.940 92 E CA -0.679 55.885 56.400 0.274 0.000 0.771 92 E CB 0.083 29.878 29.700 0.158 0.000 1.153 92 E HN 0.783 nan 8.360 nan 0.000 0.428 93 W N 4.781 126.189 121.300 0.180 0.000 2.304 93 W HA -0.292 4.375 4.660 0.012 0.000 0.315 93 W C 0.699 177.205 176.519 -0.022 0.000 1.233 93 W CA 1.744 59.092 57.345 0.005 0.000 1.261 93 W CB 0.178 29.665 29.460 0.045 0.000 1.150 93 W HN 0.489 nan 8.180 nan 0.000 0.494 94 K N -0.026 120.475 120.400 0.168 0.000 2.152 94 K HA -0.261 4.065 4.320 0.010 0.000 0.206 94 K C 1.739 178.312 176.600 -0.045 0.000 1.048 94 K CA 1.933 58.252 56.287 0.054 0.000 0.933 94 K CB -0.462 32.117 32.500 0.132 0.000 0.721 94 K HN 0.095 nan 8.250 nan 0.000 0.447 95 N N 0.511 119.198 118.700 -0.021 0.000 2.171 95 N HA -0.130 4.616 4.740 0.010 0.000 0.184 95 N C 1.594 177.034 175.510 -0.115 0.000 1.021 95 N CA 0.554 53.580 53.050 -0.040 0.000 0.854 95 N CB -0.020 38.469 38.487 0.003 0.000 0.994 95 N HN 0.030 nan 8.380 nan 0.000 0.426 96 L N 0.374 121.477 121.223 -0.200 0.000 2.017 96 L HA -0.059 4.287 4.340 0.010 0.000 0.208 96 L C 1.753 178.388 176.870 -0.392 0.000 1.073 96 L CA 1.467 56.115 54.840 -0.320 0.000 0.745 96 L CB -0.529 41.188 42.059 -0.571 0.000 0.894 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 I N -0.018 120.252 120.570 -0.499 0.000 2.315 97 I HA -0.197 3.979 4.170 0.010 0.000 0.248 97 I C 2.686 178.692 176.117 -0.185 0.000 1.117 97 I CA 1.359 62.428 61.300 -0.386 0.000 1.404 97 I CB -1.994 35.780 38.000 -0.376 0.000 1.071 97 I HN 0.361 nan 8.210 nan 0.000 0.419 98 A N 1.117 123.861 122.820 -0.127 0.000 1.877 98 A HA -0.167 4.159 4.320 0.010 0.000 0.216 98 A C 2.416 179.964 177.584 -0.061 0.000 1.186 98 A CA 2.447 54.451 52.037 -0.055 0.000 0.620 98 A CB -1.060 17.920 19.000 -0.032 0.000 0.822 98 A HN 0.348 nan 8.150 nan 0.000 0.443 99 V N -2.147 117.715 119.914 -0.087 0.000 2.667 99 V HA -0.118 4.008 4.120 0.010 0.000 0.252 99 V C 2.166 178.199 176.094 -0.102 0.000 1.065 99 V CA 2.198 64.451 62.300 -0.079 0.000 1.083 99 V CB -0.727 31.051 31.823 -0.074 0.000 0.692 99 V HN 0.471 nan 8.190 nan 0.000 0.468 100 K N 0.829 121.144 120.400 -0.142 0.000 2.057 100 K HA -0.236 4.090 4.320 0.010 0.000 0.207 100 K C 1.808 178.303 176.600 -0.174 0.000 1.049 100 K CA 2.217 58.402 56.287 -0.169 0.000 0.931 100 K CB -0.626 31.749 32.500 -0.209 0.000 0.714 100 K HN 0.524 nan 8.250 nan 0.000 0.440 101 D N 0.936 121.267 120.400 -0.115 0.000 2.117 101 D HA -0.167 4.479 4.640 0.010 0.000 0.197 101 D C 1.872 178.167 176.300 -0.008 0.000 0.987 101 D CA 1.093 55.076 54.000 -0.028 0.000 0.829 101 D CB -0.043 40.841 40.800 0.140 0.000 0.961 101 D HN 0.481 nan 8.370 nan 0.000 0.460 102 E N 0.288 120.479 120.200 -0.016 0.000 2.047 102 E HA -0.141 4.215 4.350 0.010 0.000 0.191 102 E C 2.006 178.576 176.600 -0.049 0.000 0.987 102 E CA 0.997 57.390 56.400 -0.012 0.000 0.799 102 E CB -0.001 29.686 29.700 -0.021 0.000 0.752 102 E HN 0.158 nan 8.360 nan 0.000 0.449 103 A N 0.536 123.305 122.820 -0.085 0.000 1.883 103 A HA -0.168 4.158 4.320 0.010 0.000 0.217 103 A C 2.402 179.913 177.584 -0.123 0.000 1.186 103 A CA 1.693 53.669 52.037 -0.101 0.000 0.624 103 A CB -0.736 18.195 19.000 -0.115 0.000 0.822 103 A HN 0.243 nan 8.150 nan 0.000 0.444 104 V N -0.401 119.400 119.914 -0.188 0.000 2.379 104 V HA -0.187 3.939 4.120 0.010 0.000 0.245 104 V C 2.460 178.485 176.094 -0.115 0.000 1.044 104 V CA 1.735 63.895 62.300 -0.233 0.000 1.036 104 V CB -0.755 30.763 31.823 -0.510 0.000 0.664 104 V HN 0.587 nan 8.190 nan 0.000 0.453 105 L N 1.018 122.220 121.223 -0.034 0.000 2.079 105 L HA -0.201 4.145 4.340 0.010 0.000 0.210 105 L C 1.960 178.848 176.870 0.031 0.000 1.081 105 L CA 2.143 57.049 54.840 0.110 0.000 0.752 105 L CB -1.077 41.071 42.059 0.148 0.000 0.896 105 L HN 0.405 nan 8.230 nan 0.000 0.433 106 N N -0.806 117.882 118.700 -0.021 0.000 2.244 106 N HA -0.131 4.615 4.740 0.010 0.000 0.183 106 N C 1.837 177.295 175.510 -0.085 0.000 1.016 106 N CA 1.388 54.408 53.050 -0.049 0.000 0.866 106 N CB -0.128 38.321 38.487 -0.063 0.000 0.980 106 N HN 0.406 nan 8.380 nan 0.000 0.430 107 I N 0.871 121.383 120.570 -0.096 0.000 2.406 107 I HA -0.172 4.004 4.170 0.010 0.000 0.249 107 I C 1.547 177.618 176.117 -0.077 0.000 1.122 107 I CA 0.952 62.154 61.300 -0.163 0.000 1.431 107 I CB -0.310 37.621 38.000 -0.115 0.000 1.087 107 I HN 0.148 nan 8.210 nan 0.000 0.424 108 N N 1.096 119.825 118.700 0.047 0.000 2.061 108 N HA -0.215 4.531 4.740 0.010 0.000 0.193 108 N C 1.780 177.323 175.510 0.055 0.000 1.030 108 N CA 1.289 54.407 53.050 0.114 0.000 0.856 108 N CB -0.062 38.495 38.487 0.118 0.000 1.023 108 N HN 0.290 nan 8.380 nan 0.000 0.424 109 K N 0.362 120.766 120.400 0.006 0.000 2.097 109 K HA -0.086 4.241 4.320 0.010 0.000 0.206 109 K C 2.333 178.908 176.600 -0.041 0.000 1.049 109 K CA 1.486 57.765 56.287 -0.013 0.000 0.933 109 K CB -0.080 32.409 32.500 -0.019 0.000 0.717 109 K HN 0.274 nan 8.250 nan 0.000 0.442 110 S N -0.106 115.523 115.700 -0.118 0.000 2.406 110 S HA -0.116 4.360 4.470 0.010 0.000 0.228 110 S C 1.862 176.369 174.600 -0.154 0.000 1.020 110 S CA 0.561 58.657 58.200 -0.174 0.000 0.965 110 S CB -0.437 62.594 63.200 -0.282 0.000 0.798 110 S HN 0.203 nan 8.310 nan 0.000 0.488 111 Y N 2.385 122.662 120.300 -0.038 0.000 2.242 111 Y HA 0.002 4.557 4.550 0.008 0.000 0.291 111 Y C 2.450 178.413 175.900 0.105 0.000 1.137 111 Y CA 0.730 58.827 58.100 -0.005 0.000 1.181 111 Y CB -0.918 37.552 38.460 0.016 0.000 0.989 111 Y HN 0.349 nan 8.280 nan 0.000 0.527 112 D N 0.069 120.583 120.400 0.190 0.000 2.084 112 D HA -0.210 4.436 4.640 0.010 0.000 0.194 112 D C 2.177 178.568 176.300 0.152 0.000 0.990 112 D CA 1.597 55.673 54.000 0.126 0.000 0.826 112 D CB -0.227 40.580 40.800 0.012 0.000 0.971 112 D HN 0.427 nan 8.370 nan 0.000 0.453 113 E N -0.122 120.124 120.200 0.077 0.000 2.085 113 E HA -0.253 4.103 4.350 0.010 0.000 0.194 113 E C 2.205 178.846 176.600 0.068 0.000 0.994 113 E CA 1.019 57.451 56.400 0.053 0.000 0.801 113 E CB -0.375 29.326 29.700 0.003 0.000 0.743 113 E HN 0.412 nan 8.360 nan 0.000 0.453 114 M N -0.211 119.416 119.600 0.045 0.000 2.106 114 M HA -0.207 4.279 4.480 0.010 0.000 0.259 114 M C 1.811 178.116 176.300 0.009 0.000 1.068 114 M CA 1.675 56.980 55.300 0.009 0.000 1.100 114 M CB -0.214 32.343 32.600 -0.071 0.000 1.351 114 M HN 0.115 nan 8.290 nan 0.000 0.404 115 F N 0.409 120.423 119.950 0.106 0.000 2.146 115 F HA -0.120 4.409 4.527 0.003 0.000 0.298 115 F C 2.498 178.345 175.800 0.078 0.000 1.096 115 F CA 1.610 59.672 58.000 0.103 0.000 1.275 115 F CB -0.493 38.546 39.000 0.065 0.000 1.008 115 F HN 0.124 nan 8.300 nan 0.000 0.480 116 R N 0.011 120.643 120.500 0.220 0.000 2.105 116 R HA -0.159 4.187 4.340 0.010 0.000 0.239 116 R C 1.316 177.676 176.300 0.099 0.000 1.135 116 R CA 1.622 57.803 56.100 0.134 0.000 0.967 116 R CB -0.481 29.875 30.300 0.092 0.000 0.861 116 R HN 0.247 nan 8.270 nan 0.000 0.442 117 D N -0.522 119.933 120.400 0.092 0.000 2.333 117 D HA -0.003 4.643 4.640 0.010 0.000 0.208 117 D C 0.051 176.393 176.300 0.071 0.000 0.984 117 D CA 0.841 54.885 54.000 0.073 0.000 0.873 117 D CB 0.333 41.175 40.800 0.069 0.000 0.935 117 D HN 0.030 nan 8.370 nan 0.000 0.521 118 T N 2.189 116.789 114.554 0.076 0.000 2.749 118 T HA 0.190 4.546 4.350 0.010 0.000 0.287 118 T C 0.105 174.821 174.700 0.028 0.000 0.970 118 T CA -0.733 61.384 62.100 0.028 0.000 0.980 118 T CB 1.821 70.692 68.868 0.006 0.000 0.924 118 T HN -0.139 nan 8.240 nan 0.000 0.456 119 E N 1.709 121.910 120.200 0.002 0.000 2.376 119 E HA 0.331 4.687 4.350 0.010 0.000 0.266 119 E C 1.312 177.919 176.600 0.012 0.000 1.009 119 E CA 0.445 56.854 56.400 0.014 0.000 0.902 119 E CB 0.829 30.526 29.700 -0.004 0.000 0.972 119 E HN 1.047 nan 8.360 nan 0.000 0.439 120 G N 2.243 111.079 108.800 0.059 0.000 2.141 120 G HA2 -0.268 3.698 3.960 0.010 0.000 0.242 120 G HA3 -0.268 3.698 3.960 0.010 0.000 0.242 120 G C -0.253 174.731 174.900 0.141 0.000 0.982 120 G CA 0.206 45.357 45.100 0.085 0.000 0.662 120 G HN 0.359 nan 8.290 nan 0.000 0.527 121 L N 1.070 122.390 121.223 0.163 0.000 2.342 121 L HA 0.735 5.081 4.340 0.010 0.000 0.276 121 L C -0.368 176.725 176.870 0.371 0.000 0.997 121 L CA -0.938 54.043 54.840 0.235 0.000 0.838 121 L CB 1.323 43.447 42.059 0.109 0.000 1.224 121 L HN 0.217 nan 8.230 nan 0.000 0.416 122 E N 3.871 124.279 120.200 0.346 0.000 2.199 122 E HA 0.320 4.676 4.350 0.010 0.000 0.269 122 E C -1.641 174.911 176.600 -0.080 0.000 0.899 122 E CA -0.706 55.777 56.400 0.139 0.000 0.772 122 E CB 2.365 32.120 29.700 0.091 0.000 1.155 122 E HN 0.432 nan 8.360 nan 0.000 0.408 123 F N 3.172 122.784 119.950 -0.564 0.000 2.421 123 F HA 0.486 5.018 4.527 0.008 0.000 0.337 123 F C -1.364 173.950 175.800 -0.810 0.000 1.105 123 F CA -0.743 56.768 58.000 -0.815 0.000 1.049 123 F CB 0.486 38.726 39.000 -1.267 0.000 1.139 123 F HN 0.311 nan 8.300 nan 0.000 0.479 124 F N 6.759 126.009 119.950 -1.167 0.000 2.518 124 F HA 0.378 4.916 4.527 0.018 0.000 0.323 124 F C -0.731 174.412 175.800 -1.096 0.000 1.129 124 F CA -0.965 56.553 58.000 -0.802 0.000 0.920 124 F CB 1.616 40.341 39.000 -0.459 0.000 1.160 124 F HN 0.251 nan 8.300 nan 0.000 0.440 125 L N 4.039 124.952 121.223 -0.518 0.000 2.265 125 L HA 0.826 5.172 4.340 0.010 0.000 0.288 125 L C 0.036 176.815 176.870 -0.152 0.000 1.058 125 L CA 0.561 55.218 54.840 -0.306 0.000 0.809 125 L CB 0.194 42.243 42.059 -0.017 0.000 1.179 125 L HN 0.834 nan 8.230 nan 0.000 0.429 126 G N 4.375 113.061 108.800 -0.191 0.000 2.343 126 G HA2 0.063 4.029 3.960 0.010 0.000 0.289 126 G HA3 0.063 4.029 3.960 0.010 0.000 0.289 126 G C -2.416 172.328 174.900 -0.261 0.000 1.295 126 G CA -0.845 44.192 45.100 -0.104 0.000 0.869 126 G HN 0.491 nan 8.290 nan 0.000 0.522 127 W N 0.901 122.114 121.300 -0.146 0.000 2.335 127 W HA 0.596 5.263 4.660 0.012 0.000 0.307 127 W C 0.706 177.145 176.519 -0.134 0.000 1.117 127 W CA 0.360 57.607 57.345 -0.164 0.000 1.228 127 W CB 1.832 31.179 29.460 -0.188 0.000 1.240 127 W HN 0.823 nan 8.180 nan 0.000 0.468 128 G N 1.932 110.745 108.800 0.023 0.000 2.400 128 G HA2 0.602 4.569 3.960 0.010 0.000 0.301 128 G HA3 0.602 4.569 3.960 0.010 0.000 0.301 128 G C -0.678 174.235 174.900 0.021 0.000 1.154 128 G CA -0.491 44.601 45.100 -0.014 0.000 0.852 128 G HN 0.480 nan 8.290 nan 0.000 0.511 129 S N 0.367 116.065 115.700 -0.004 0.000 2.565 129 S HA 0.538 5.014 4.470 0.010 0.000 0.269 129 S C -1.323 173.264 174.600 -0.021 0.000 1.153 129 S CA -0.901 57.297 58.200 -0.004 0.000 0.835 129 S CB 1.400 64.600 63.200 -0.000 0.000 1.122 129 S HN 0.404 nan 8.310 nan 0.000 0.462 130 L N 2.317 123.528 121.223 -0.020 0.000 2.331 130 L HA 0.499 4.846 4.340 0.010 0.000 0.278 130 L C 1.638 178.492 176.870 -0.026 0.000 1.106 130 L CA 0.406 55.231 54.840 -0.025 0.000 0.824 130 L CB 0.552 42.597 42.059 -0.023 0.000 1.142 130 L HN 1.060 nan 8.230 nan 0.000 0.443 131 E N 1.107 121.289 120.200 -0.029 0.000 2.166 131 E HA 0.035 4.391 4.350 0.010 0.000 0.192 131 E C 0.175 176.760 176.600 -0.026 0.000 0.967 131 E CA 0.694 57.078 56.400 -0.027 0.000 0.840 131 E CB 0.576 30.259 29.700 -0.028 0.000 0.795 131 E HN 0.771 nan 8.360 nan 0.000 0.470 132 S N -1.205 114.479 115.700 -0.026 0.000 2.790 132 S HA 0.173 4.649 4.470 0.010 0.000 0.292 132 S C 0.201 174.782 174.600 -0.031 0.000 1.197 132 S CA -0.648 57.535 58.200 -0.027 0.000 0.851 132 S CB 0.790 63.975 63.200 -0.025 0.000 1.217 132 S HN 0.167 nan 8.310 nan 0.000 0.526 133 K N 0.334 120.712 120.400 -0.036 0.000 2.555 133 K HA 0.057 4.383 4.320 0.010 0.000 0.193 133 K C 0.382 176.955 176.600 -0.044 0.000 1.032 133 K CA 1.212 57.472 56.287 -0.046 0.000 1.004 133 K CB -0.711 31.755 32.500 -0.056 0.000 0.804 133 K HN 0.590 nan 8.250 nan 0.000 0.496 134 N N -0.070 118.610 118.700 -0.033 0.000 2.232 134 N HA 0.081 4.827 4.740 0.010 0.000 0.240 134 N C -1.144 174.361 175.510 -0.009 0.000 1.307 134 N CA -0.472 52.564 53.050 -0.023 0.000 0.859 134 N CB 0.879 39.349 38.487 -0.029 0.000 1.260 134 N HN -0.021 nan 8.380 nan 0.000 0.501 135 V N 0.518 120.422 119.914 -0.016 0.000 2.686 135 V HA 0.513 4.639 4.120 0.010 0.000 0.306 135 V C -0.820 175.257 176.094 -0.029 0.000 1.065 135 V CA -0.840 61.449 62.300 -0.018 0.000 0.894 135 V CB 2.285 34.095 31.823 -0.021 0.000 1.004 135 V HN -0.053 nan 8.190 nan 0.000 0.424 136 V N 4.444 124.332 119.914 -0.044 0.000 2.495 136 V HA 0.464 4.590 4.120 0.010 0.000 0.298 136 V C -0.129 175.914 176.094 -0.085 0.000 1.031 136 V CA -0.736 61.526 62.300 -0.062 0.000 0.871 136 V CB 2.023 33.799 31.823 -0.078 0.000 0.988 136 V HN 0.957 nan 8.190 nan 0.000 0.432 137 N N 2.446 121.103 118.700 -0.071 0.000 2.473 137 N HA 0.628 5.374 4.740 0.010 0.000 0.291 137 N C -1.092 174.369 175.510 -0.081 0.000 1.083 137 N CA -0.557 52.448 53.050 -0.075 0.000 0.951 137 N CB 2.227 40.685 38.487 -0.047 0.000 1.164 137 N HN 0.420 nan 8.380 nan 0.000 0.480 138 V N 2.411 122.266 119.914 -0.099 0.000 2.357 138 V HA 0.427 4.553 4.120 0.010 0.000 0.284 138 V C 0.113 176.193 176.094 -0.023 0.000 1.018 138 V CA -0.480 61.773 62.300 -0.078 0.000 0.841 138 V CB 0.842 32.581 31.823 -0.140 0.000 0.991 138 V HN 0.648 nan 8.190 nan 0.000 0.437 139 R N 2.430 122.949 120.500 0.031 0.000 2.902 139 R HA 0.473 4.819 4.340 0.010 0.000 0.258 139 R C 0.686 177.049 176.300 0.104 0.000 1.071 139 R CA -0.803 55.322 56.100 0.042 0.000 1.024 139 R CB 1.946 32.255 30.300 0.014 0.000 1.184 139 R HN 0.676 nan 8.270 nan 0.000 0.492 140 E N 0.294 120.537 120.200 0.071 0.000 2.204 140 E HA -0.112 4.245 4.350 0.010 0.000 0.194 140 E C 0.375 177.055 176.600 0.134 0.000 0.989 140 E CA 1.183 57.647 56.400 0.107 0.000 0.824 140 E CB 0.237 29.973 29.700 0.059 0.000 0.756 140 E HN 0.520 nan 8.360 nan 0.000 0.477 141 S N -2.014 113.654 115.700 -0.054 0.000 2.705 141 S HA 0.575 5.051 4.470 0.010 0.000 0.280 141 S C 0.571 174.632 174.600 -0.899 0.000 1.174 141 S CA -0.382 57.541 58.200 -0.462 0.000 0.823 141 S CB 1.290 64.328 63.200 -0.269 0.000 1.162 141 S HN -0.031 nan 8.310 nan 0.000 0.487 142 A N 0.263 122.201 122.820 -1.470 0.000 2.121 142 A HA 0.104 4.430 4.320 0.010 0.000 0.218 142 A C 0.859 178.140 177.584 -0.505 0.000 1.154 142 A CA 1.172 52.524 52.037 -1.141 0.000 0.679 142 A CB -0.919 17.314 19.000 -1.278 0.000 0.795 142 A HN 0.797 nan 8.150 nan 0.000 0.458 143 D N -0.026 120.141 120.400 -0.389 0.000 2.401 143 D HA 0.140 4.786 4.640 0.010 0.000 0.254 143 D C -1.827 174.376 176.300 -0.162 0.000 1.192 143 D CA -1.641 52.225 54.000 -0.223 0.000 0.885 143 D CB 1.102 41.800 40.800 -0.169 0.000 1.147 143 D HN 0.046 nan 8.370 nan 0.000 0.478 144 P HA -0.025 nan 4.420 nan 0.000 0.231 144 P C 0.227 177.488 177.300 -0.065 0.000 1.158 144 P CA 0.614 63.663 63.100 -0.084 0.000 0.763 144 P CB 0.337 31.996 31.700 -0.068 0.000 0.805 145 A N -1.203 121.577 122.820 -0.067 0.000 2.430 145 A HA 0.276 4.602 4.320 0.010 0.000 0.243 145 A C 1.019 178.574 177.584 -0.048 0.000 1.254 145 A CA -0.034 51.973 52.037 -0.050 0.000 0.914 145 A CB -0.484 18.489 19.000 -0.045 0.000 0.998 145 A HN 0.244 nan 8.150 nan 0.000 0.515 146 S N -0.038 115.626 115.700 -0.060 0.000 2.634 146 S HA 0.629 5.105 4.470 0.010 0.000 0.261 146 S C 0.574 175.156 174.600 -0.030 0.000 1.271 146 S CA -0.028 58.144 58.200 -0.047 0.000 0.985 146 S CB 0.856 64.018 63.200 -0.064 0.000 0.968 146 S HN 1.149 nan 8.310 nan 0.000 0.568 147 A N 1.065 123.875 122.820 -0.016 0.000 2.520 147 A HA 0.427 4.753 4.320 0.010 0.000 0.245 147 A C 0.165 177.747 177.584 -0.005 0.000 1.072 147 A CA -0.564 51.468 52.037 -0.008 0.000 0.761 147 A CB -0.500 18.501 19.000 0.001 0.000 1.004 147 A HN 0.838 nan 8.150 nan 0.000 0.499 148 V N 3.898 123.806 119.914 -0.010 0.000 2.521 148 V HA 0.045 4.171 4.120 0.010 0.000 0.286 148 V C 1.386 177.476 176.094 -0.007 0.000 1.034 148 V CA 0.622 62.913 62.300 -0.014 0.000 1.045 148 V CB 0.908 32.718 31.823 -0.022 0.000 0.974 148 V HN 1.126 nan 8.190 nan 0.000 0.480 149 K N 2.913 123.309 120.400 -0.007 0.000 2.287 149 K HA 0.201 4.527 4.320 0.010 0.000 0.199 149 K C 0.369 176.963 176.600 -0.011 0.000 1.061 149 K CA 0.523 56.813 56.287 0.006 0.000 0.976 149 K CB 0.533 33.045 32.500 0.021 0.000 0.898 149 K HN 0.688 nan 8.250 nan 0.000 0.492 150 E N 0.168 120.333 120.200 -0.059 0.000 2.366 150 E HA 0.219 4.575 4.350 0.010 0.000 0.278 150 E C -1.585 174.934 176.600 -0.135 0.000 0.923 150 E CA -0.650 55.680 56.400 -0.117 0.000 0.761 150 E CB 2.218 31.757 29.700 -0.269 0.000 1.231 150 E HN 0.059 nan 8.360 nan 0.000 0.443 151 R N 2.612 123.043 120.500 -0.116 0.000 2.439 151 R HA 0.508 4.855 4.340 0.010 0.000 0.310 151 R C -1.068 175.176 176.300 -0.094 0.000 0.955 151 R CA -0.452 55.593 56.100 -0.091 0.000 0.853 151 R CB 0.641 30.911 30.300 -0.049 0.000 1.171 151 R HN 0.397 nan 8.270 nan 0.000 0.449 152 L N 4.117 125.277 121.223 -0.104 0.000 2.319 152 L HA 0.430 4.776 4.340 0.010 0.000 0.281 152 L C -0.125 176.762 176.870 0.030 0.000 1.005 152 L CA -0.637 54.176 54.840 -0.045 0.000 0.828 152 L CB 1.905 43.847 42.059 -0.195 0.000 1.227 152 L HN 0.533 nan 8.230 nan 0.000 0.415 153 E N 1.872 122.125 120.200 0.087 0.000 2.283 153 E HA 0.471 4.827 4.350 0.010 0.000 0.278 153 E C -0.432 176.251 176.600 0.139 0.000 1.027 153 E CA -0.125 56.319 56.400 0.072 0.000 0.843 153 E CB 2.074 31.797 29.700 0.038 0.000 1.062 153 E HN 0.442 nan 8.360 nan 0.000 0.401 154 T N 1.088 115.703 114.554 0.101 0.000 2.840 154 T HA 0.127 4.483 4.350 0.010 0.000 0.317 154 T C -0.152 174.587 174.700 0.065 0.000 1.401 154 T CA -0.564 61.621 62.100 0.142 0.000 1.028 154 T CB 1.373 70.340 68.868 0.165 0.000 1.317 154 T HN 0.491 nan 8.240 nan 0.000 0.495 155 E N 0.730 120.973 120.200 0.072 0.000 2.340 155 E HA 0.119 4.475 4.350 0.010 0.000 0.194 155 E C -0.349 176.079 176.600 -0.287 0.000 0.996 155 E CA 0.388 56.726 56.400 -0.102 0.000 0.869 155 E CB 0.371 30.011 29.700 -0.099 0.000 0.835 155 E HN 0.581 nan 8.360 nan 0.000 0.493 156 H N -0.947 118.230 119.070 0.178 0.000 2.930 156 H HA 0.481 5.043 4.556 0.010 0.000 0.371 156 H C -0.989 174.442 175.328 0.172 0.000 1.169 156 H CA -0.533 55.635 56.048 0.200 0.000 1.157 156 H CB 1.910 31.891 29.762 0.365 0.000 1.789 156 H HN -0.134 nan 8.280 nan 0.000 0.547 157 I N 2.305 123.011 120.570 0.227 0.000 2.582 157 I HA 0.259 4.436 4.170 0.010 0.000 0.292 157 I C -1.341 174.898 176.117 0.204 0.000 1.066 157 I CA -0.912 60.478 61.300 0.151 0.000 1.053 157 I CB 2.274 40.297 38.000 0.039 0.000 1.241 157 I HN 0.221 nan 8.210 nan 0.000 0.421 158 L N 7.272 128.616 121.223 0.201 0.000 2.356 158 L HA 0.568 4.914 4.340 0.010 0.000 0.277 158 L C -1.286 175.658 176.870 0.123 0.000 0.996 158 L CA -0.263 54.702 54.840 0.209 0.000 0.822 158 L CB 1.539 43.724 42.059 0.210 0.000 1.256 158 L HN 0.427 nan 8.230 nan 0.000 0.413 159 L N 6.039 127.326 121.223 0.107 0.000 2.255 159 L HA 0.680 5.026 4.340 0.010 0.000 0.289 159 L C 0.402 177.320 176.870 0.081 0.000 1.046 159 L CA -0.250 54.634 54.840 0.073 0.000 0.816 159 L CB 1.318 43.411 42.059 0.056 0.000 1.197 159 L HN 0.856 nan 8.230 nan 0.000 0.427 160 A N 1.151 124.014 122.820 0.071 0.000 2.806 160 A HA 0.226 4.552 4.320 0.010 0.000 0.266 160 A C 1.088 178.710 177.584 0.064 0.000 0.926 160 A CA -0.223 51.859 52.037 0.075 0.000 1.068 160 A CB 0.121 19.169 19.000 0.081 0.000 1.189 160 A HN 0.676 nan 8.150 nan 0.000 0.481 161 S N -0.750 114.984 115.700 0.057 0.000 2.555 161 S HA 0.395 4.871 4.470 0.010 0.000 0.230 161 S C 1.357 176.007 174.600 0.083 0.000 0.978 161 S CA 0.691 58.920 58.200 0.049 0.000 0.934 161 S CB -0.500 62.722 63.200 0.036 0.000 0.766 161 S HN 2.148 nan 8.310 nan 0.000 0.533 162 G N 1.407 110.268 108.800 0.101 0.000 2.598 162 G HA2 -0.131 3.835 3.960 0.010 0.000 0.244 162 G HA3 -0.131 3.835 3.960 0.010 0.000 0.244 162 G C -0.165 174.834 174.900 0.165 0.000 1.302 162 G CA -0.189 44.993 45.100 0.136 0.000 0.903 162 G HN 1.490 nan 8.290 nan 0.000 0.575 163 S N -1.421 114.409 115.700 0.216 0.000 2.745 163 S HA 0.846 5.322 4.470 0.010 0.000 0.306 163 S C -0.743 174.104 174.600 0.411 0.000 1.137 163 S CA 0.006 58.358 58.200 0.253 0.000 0.900 163 S CB 2.675 65.992 63.200 0.195 0.000 1.176 163 S HN 1.630 nan 8.310 nan 0.000 0.520 164 W N 0.627 121.992 121.300 0.108 0.000 3.167 164 W HA 0.418 5.083 4.660 0.009 0.000 0.324 164 W C -3.290 173.294 176.519 0.108 0.000 1.230 164 W CA -2.386 55.028 57.345 0.116 0.000 1.184 164 W CB 1.743 31.279 29.460 0.128 0.000 1.414 164 W HN 0.475 nan 8.180 nan 0.000 0.551 165 P HA -0.089 nan 4.420 nan 0.000 0.262 165 P C -0.673 176.657 177.300 0.049 0.000 1.182 165 P CA 1.001 63.994 63.100 -0.179 0.000 0.761 165 P CB 0.059 31.541 31.700 -0.364 0.000 0.795 166 H N 5.065 124.137 119.070 0.003 0.000 2.652 166 H HA 0.250 4.812 4.556 0.010 0.000 0.298 166 H C -0.658 174.680 175.328 0.017 0.000 1.076 166 H CA -0.777 55.301 56.048 0.049 0.000 1.360 166 H CB 0.514 30.308 29.762 0.054 0.000 1.421 166 H HN 0.207 nan 8.280 nan 0.000 0.464 167 M N 7.393 126.908 119.600 -0.142 0.000 2.188 167 M HA 0.254 4.740 4.480 0.010 0.000 0.357 167 M C -2.252 173.853 176.300 -0.326 0.000 1.204 167 M CA -2.604 52.571 55.300 -0.209 0.000 1.095 167 M CB 0.888 33.450 32.600 -0.063 0.000 1.604 167 M HN 0.580 nan 8.290 nan 0.000 0.464 168 P HA 0.165 nan 4.420 nan 0.000 0.277 168 P C -0.662 176.589 177.300 -0.081 0.000 1.240 168 P CA -0.367 62.607 63.100 -0.210 0.000 0.798 168 P CB 0.627 32.236 31.700 -0.151 0.000 0.979 169 N N 1.896 120.583 118.700 -0.020 0.000 2.719 169 N HA 0.253 4.999 4.740 0.010 0.000 0.243 169 N C -0.392 175.111 175.510 -0.012 0.000 1.104 169 N CA -0.451 52.595 53.050 -0.007 0.000 0.981 169 N CB -1.004 37.494 38.487 0.018 0.000 1.290 169 N HN 0.343 nan 8.380 nan 0.000 0.513 170 I N -0.725 119.829 120.570 -0.027 0.000 2.530 170 I HA 0.710 4.887 4.170 0.010 0.000 0.297 170 I C -2.366 173.736 176.117 -0.025 0.000 1.011 170 I CA -2.641 58.644 61.300 -0.025 0.000 1.107 170 I CB 2.162 40.141 38.000 -0.036 0.000 1.285 170 I HN 0.129 nan 8.210 nan 0.000 0.436 171 P HA 0.113 nan 4.420 nan 0.000 0.264 171 P C 0.735 178.035 177.300 -0.001 0.000 1.193 171 P CA 0.904 63.998 63.100 -0.009 0.000 0.763 171 P CB 0.840 32.539 31.700 -0.002 0.000 0.810 172 G N 3.172 111.969 108.800 -0.005 0.000 2.176 172 G HA2 -0.306 3.660 3.960 0.010 0.000 0.232 172 G HA3 -0.306 3.660 3.960 0.010 0.000 0.232 172 G C 0.684 175.555 174.900 -0.049 0.000 0.986 172 G CA 0.098 45.222 45.100 0.041 0.000 0.643 172 G HN 0.514 nan 8.290 nan 0.000 0.522 173 I N 1.984 122.509 120.570 -0.075 0.000 2.502 173 I HA -0.099 4.077 4.170 0.010 0.000 0.258 173 I C 2.413 178.459 176.117 -0.118 0.000 1.172 173 I CA 2.298 63.550 61.300 -0.081 0.000 1.430 173 I CB -0.004 37.956 38.000 -0.067 0.000 1.086 173 I HN 0.506 nan 8.210 nan 0.000 0.440 174 E N -0.984 119.081 120.200 -0.225 0.000 2.511 174 E HA -0.176 4.180 4.350 0.010 0.000 0.196 174 E C 0.821 177.252 176.600 -0.281 0.000 1.066 174 E CA 0.776 57.031 56.400 -0.243 0.000 0.871 174 E CB -0.669 28.871 29.700 -0.267 0.000 0.863 174 E HN 0.597 nan 8.360 nan 0.000 0.520 175 H N -0.269 118.788 119.070 -0.022 0.000 2.586 175 H HA 0.249 4.811 4.556 0.010 0.000 0.273 175 H C 0.199 175.502 175.328 -0.041 0.000 0.997 175 H CA -0.332 55.701 56.048 -0.025 0.000 1.177 175 H CB 0.180 29.926 29.762 -0.027 0.000 1.471 175 H HN 0.137 nan 8.280 nan 0.000 0.538 176 C N 1.831 121.141 119.300 0.017 0.000 2.399 176 C HA 0.594 5.060 4.460 0.010 0.000 0.348 176 C C 1.114 176.073 174.990 -0.052 0.000 1.183 176 C CA -0.932 58.066 59.018 -0.033 0.000 2.023 176 C CB 1.245 28.948 27.740 -0.062 0.000 2.361 176 C HN 0.396 nan 8.230 nan 0.000 0.521 177 I N 0.382 120.902 120.570 -0.082 0.000 3.100 177 I HA 0.859 5.035 4.170 0.010 0.000 0.312 177 I C 0.161 176.184 176.117 -0.158 0.000 1.063 177 I CA -0.175 61.065 61.300 -0.100 0.000 1.031 177 I CB 1.770 39.717 38.000 -0.089 0.000 1.243 177 I HN 0.702 nan 8.210 nan 0.000 0.483 178 S N 0.365 115.939 115.700 -0.211 0.000 2.776 178 S HA 0.369 4.845 4.470 0.010 0.000 0.306 178 S C 0.945 175.335 174.600 -0.351 0.000 1.114 178 S CA 0.019 58.055 58.200 -0.273 0.000 0.973 178 S CB 1.025 64.037 63.200 -0.313 0.000 1.250 178 S HN 0.854 nan 8.310 nan 0.000 0.549 179 S N 0.543 116.011 115.700 -0.387 0.000 2.423 179 S HA -0.154 4.322 4.470 0.010 0.000 0.231 179 S C 1.352 175.788 174.600 -0.274 0.000 1.014 179 S CA 1.243 59.143 58.200 -0.500 0.000 0.965 179 S CB -1.286 61.746 63.200 -0.279 0.000 0.785 179 S HN 0.746 nan 8.310 nan 0.000 0.495 180 N N 1.764 120.299 118.700 -0.275 0.000 2.061 180 N HA -0.157 4.589 4.740 0.010 0.000 0.193 180 N C 1.640 177.018 175.510 -0.220 0.000 1.030 180 N CA 1.724 54.560 53.050 -0.356 0.000 0.856 180 N CB -0.194 37.621 38.487 -1.121 0.000 1.023 180 N HN 0.482 nan 8.380 nan 0.000 0.424 181 E N 0.446 120.488 120.200 -0.264 0.000 2.170 181 E HA 0.073 4.430 4.350 0.010 0.000 0.191 181 E C 1.876 178.569 176.600 0.157 0.000 0.981 181 E CA 0.543 56.989 56.400 0.077 0.000 0.830 181 E CB -0.124 29.596 29.700 0.033 0.000 0.775 181 E HN 0.337 nan 8.360 nan 0.000 0.470 182 A N 0.286 123.056 122.820 -0.083 0.000 2.032 182 A HA -0.182 4.144 4.320 0.010 0.000 0.221 182 A C 1.581 179.157 177.584 -0.013 0.000 1.165 182 A CA 1.109 53.068 52.037 -0.130 0.000 0.645 182 A CB -0.779 17.800 19.000 -0.703 0.000 0.807 182 A HN 0.244 nan 8.150 nan 0.000 0.453 183 F N -2.423 117.591 119.950 0.106 0.000 2.604 183 F HA 0.001 4.535 4.527 0.012 0.000 0.298 183 F C 1.018 176.583 175.800 -0.393 0.000 1.131 183 F CA 0.844 58.777 58.000 -0.112 0.000 1.457 183 F CB -0.211 38.637 39.000 -0.254 0.000 1.095 183 F HN 0.319 nan 8.300 nan 0.000 0.574 184 Y N -0.713 119.819 120.300 0.387 0.000 2.682 184 Y HA 0.328 4.884 4.550 0.009 0.000 0.251 184 Y C 0.328 176.418 175.900 0.316 0.000 1.172 184 Y CA -0.835 57.461 58.100 0.326 0.000 1.186 184 Y CB -0.213 38.445 38.460 0.330 0.000 1.216 184 Y HN -0.243 nan 8.280 nan 0.000 0.540 185 L N 2.564 124.063 121.223 0.460 0.000 2.490 185 L HA 0.046 4.392 4.340 0.010 0.000 0.274 185 L C -1.303 175.851 176.870 0.473 0.000 1.201 185 L CA -1.186 53.898 54.840 0.407 0.000 0.869 185 L CB 0.685 42.946 42.059 0.337 0.000 1.123 185 L HN 0.030 nan 8.230 nan 0.000 0.484 186 P HA -0.101 nan 4.420 nan 0.000 0.219 186 P C -0.514 176.974 177.300 0.313 0.000 1.150 186 P CA 1.002 64.265 63.100 0.272 0.000 0.814 186 P CB 0.261 32.061 31.700 0.167 0.000 0.787 187 E N -2.211 118.077 120.200 0.147 0.000 2.423 187 E HA 0.414 4.770 4.350 0.010 0.000 0.280 187 E C -3.137 173.150 176.600 -0.522 0.000 1.030 187 E CA -2.499 53.878 56.400 -0.039 0.000 0.812 187 E CB 1.303 31.017 29.700 0.024 0.000 1.313 187 E HN -0.209 nan 8.360 nan 0.000 0.456 188 P HA 0.300 nan 4.420 nan 0.000 0.284 188 P C -2.519 174.549 177.300 -0.386 0.000 1.253 188 P CA -1.510 61.113 63.100 -0.795 0.000 0.800 188 P CB 0.265 31.597 31.700 -0.614 0.000 0.961 189 P HA 0.185 nan 4.420 nan 0.000 0.268 189 P C 1.019 178.199 177.300 -0.200 0.000 1.205 189 P CA -0.157 62.758 63.100 -0.308 0.000 0.771 189 P CB 0.692 32.114 31.700 -0.464 0.000 0.858 190 R N 2.409 122.835 120.500 -0.123 0.000 2.055 190 R HA 0.031 4.377 4.340 0.010 0.000 0.226 190 R C 0.101 176.373 176.300 -0.047 0.000 1.135 190 R CA 0.987 57.046 56.100 -0.069 0.000 0.959 190 R CB 0.186 30.456 30.300 -0.050 0.000 0.854 190 R HN 0.342 nan 8.270 nan 0.000 0.431 191 R N 0.146 120.629 120.500 -0.028 0.000 2.393 191 R HA 0.349 4.695 4.340 0.010 0.000 0.315 191 R C -1.551 174.803 176.300 0.090 0.000 0.952 191 R CA -0.302 55.839 56.100 0.069 0.000 0.842 191 R CB 2.376 32.717 30.300 0.068 0.000 1.163 191 R HN 0.018 nan 8.270 nan 0.000 0.450 192 V N 4.987 124.917 119.914 0.028 0.000 2.735 192 V HA 0.619 4.746 4.120 0.010 0.000 0.310 192 V C -1.691 174.250 176.094 -0.255 0.000 1.061 192 V CA -1.027 61.155 62.300 -0.196 0.000 0.913 192 V CB 1.985 33.481 31.823 -0.545 0.000 1.005 192 V HN 0.622 nan 8.190 nan 0.000 0.428 193 L N 6.031 126.929 121.223 -0.542 0.000 2.333 193 L HA 0.848 5.194 4.340 0.010 0.000 0.280 193 L C 0.022 176.683 176.870 -0.349 0.000 1.004 193 L CA 0.291 54.726 54.840 -0.675 0.000 0.820 193 L CB 2.105 43.352 42.059 -1.353 0.000 1.247 193 L HN 0.894 nan 8.230 nan 0.000 0.416 194 T N 2.164 116.610 114.554 -0.180 0.000 2.779 194 T HA 0.679 5.035 4.350 0.010 0.000 0.280 194 T C -0.429 174.228 174.700 -0.072 0.000 0.987 194 T CA -0.732 61.312 62.100 -0.093 0.000 0.966 194 T CB 1.294 70.174 68.868 0.021 0.000 0.933 194 T HN 0.335 nan 8.240 nan 0.000 0.442 195 V N 2.978 122.850 119.914 -0.070 0.000 2.350 195 V HA 0.844 4.970 4.120 0.010 0.000 0.276 195 V C 0.778 176.875 176.094 0.005 0.000 1.028 195 V CA 0.185 62.475 62.300 -0.016 0.000 0.860 195 V CB 0.380 32.181 31.823 -0.037 0.000 0.990 195 V HN 1.492 nan 8.190 nan 0.000 0.453 196 G N 3.405 112.242 108.800 0.063 0.000 2.316 196 G HA2 0.366 4.332 3.960 0.010 0.000 0.468 196 G HA3 0.366 4.332 3.960 0.010 0.000 0.468 196 G C 0.089 174.963 174.900 -0.042 0.000 1.523 196 G CA -0.284 44.846 45.100 0.050 0.000 0.972 196 G HN 0.994 nan 8.290 nan 0.000 0.667 197 G N -0.515 108.111 108.800 -0.290 0.000 3.324 197 G HA2 0.613 4.579 3.960 0.010 0.000 0.251 197 G HA3 0.613 4.579 3.960 0.010 0.000 0.251 197 G C 0.872 175.563 174.900 -0.348 0.000 1.072 197 G CA 1.147 45.930 45.100 -0.528 0.000 0.787 197 G HN 1.288 nan 8.290 nan 0.000 0.537 198 G N 0.086 108.767 108.800 -0.199 0.000 2.563 198 G HA2 0.382 4.348 3.960 0.010 0.000 0.283 198 G HA3 0.382 4.348 3.960 0.010 0.000 0.283 198 G C 0.872 175.738 174.900 -0.056 0.000 1.309 198 G CA -0.287 44.769 45.100 -0.073 0.000 1.022 198 G HN 0.254 nan 8.290 nan 0.000 0.501 199 F N -0.906 119.025 119.950 -0.032 0.000 2.171 199 F HA -0.016 4.517 4.527 0.010 0.000 0.300 199 F C 2.138 177.950 175.800 0.020 0.000 1.090 199 F CA 1.136 59.107 58.000 -0.047 0.000 1.293 199 F CB -0.470 38.530 39.000 0.001 0.000 1.013 199 F HN 0.185 nan 8.300 nan 0.000 0.486 200 I N 0.206 120.340 120.570 -0.726 0.000 2.286 200 I HA -0.254 3.922 4.170 0.010 0.000 0.248 200 I C 2.841 178.931 176.117 -0.046 0.000 1.115 200 I CA 1.504 62.573 61.300 -0.384 0.000 1.392 200 I CB -0.703 37.025 38.000 -0.454 0.000 1.065 200 I HN 0.393 nan 8.210 nan 0.000 0.418 201 S N 0.384 116.029 115.700 -0.090 0.000 2.368 201 S HA -0.116 4.360 4.470 0.010 0.000 0.224 201 S C 2.101 176.721 174.600 0.034 0.000 1.029 201 S CA 1.212 59.404 58.200 -0.013 0.000 0.988 201 S CB -0.173 62.995 63.200 -0.054 0.000 0.838 201 S HN 0.215 nan 8.310 nan 0.000 0.462 202 V N 1.762 121.671 119.914 -0.007 0.000 2.358 202 V HA -0.124 4.002 4.120 0.010 0.000 0.246 202 V C 2.428 178.532 176.094 0.018 0.000 1.047 202 V CA 2.023 64.320 62.300 -0.005 0.000 1.035 202 V CB -0.724 31.068 31.823 -0.052 0.000 0.658 202 V HN 0.526 nan 8.190 nan 0.000 0.452 203 E N -0.572 119.645 120.200 0.028 0.000 2.047 203 E HA -0.195 4.161 4.350 0.010 0.000 0.191 203 E C 2.062 178.585 176.600 -0.128 0.000 0.987 203 E CA 1.430 57.816 56.400 -0.024 0.000 0.799 203 E CB -0.205 29.492 29.700 -0.005 0.000 0.752 203 E HN 0.572 nan 8.360 nan 0.000 0.449 204 F N 0.755 120.630 119.950 -0.125 0.000 2.293 204 F HA -0.085 4.447 4.527 0.009 0.000 0.300 204 F C 2.263 177.982 175.800 -0.136 0.000 1.086 204 F CA 0.853 58.690 58.000 -0.273 0.000 1.375 204 F CB -0.229 38.582 39.000 -0.315 0.000 1.045 204 F HN 0.007 nan 8.300 nan 0.000 0.516 205 A N 0.110 123.041 122.820 0.186 0.000 1.902 205 A HA -0.089 4.237 4.320 0.010 0.000 0.217 205 A C 2.587 180.260 177.584 0.148 0.000 1.181 205 A CA 1.787 53.950 52.037 0.209 0.000 0.623 205 A CB -1.559 17.512 19.000 0.118 0.000 0.818 205 A HN 0.389 nan 8.150 nan 0.000 0.443 206 G N -0.014 108.823 108.800 0.062 0.000 2.418 206 G HA2 -0.185 3.782 3.960 0.010 0.000 0.217 206 G HA3 -0.185 3.782 3.960 0.010 0.000 0.217 206 G C 1.537 176.471 174.900 0.057 0.000 1.158 206 G CA 1.120 46.244 45.100 0.041 0.000 0.771 206 G HN 0.478 nan 8.290 nan 0.000 0.545 207 I N -0.140 120.419 120.570 -0.019 0.000 2.113 207 I HA -0.136 4.040 4.170 0.010 0.000 0.238 207 I C 2.478 178.734 176.117 0.233 0.000 1.070 207 I CA 1.015 62.330 61.300 0.026 0.000 1.332 207 I CB -0.356 37.472 38.000 -0.288 0.000 1.044 207 I HN 0.038 nan 8.210 nan 0.000 0.402 208 F N 1.176 121.265 119.950 0.232 0.000 2.161 208 F HA -0.242 4.291 4.527 0.010 0.000 0.300 208 F C 2.346 178.225 175.800 0.131 0.000 1.089 208 F CA 1.599 59.694 58.000 0.159 0.000 1.282 208 F CB -1.266 37.778 39.000 0.074 0.000 1.010 208 F HN 0.181 nan 8.300 nan 0.000 0.485 209 N N 0.315 119.187 118.700 0.286 0.000 2.223 209 N HA -0.128 4.618 4.740 0.010 0.000 0.185 209 N C 1.738 177.325 175.510 0.127 0.000 1.016 209 N CA 1.327 54.478 53.050 0.167 0.000 0.863 209 N CB -0.245 38.311 38.487 0.116 0.000 0.983 209 N HN 0.174 nan 8.380 nan 0.000 0.429 210 A N -1.479 121.420 122.820 0.133 0.000 2.021 210 A HA 0.045 4.371 4.320 0.010 0.000 0.216 210 A C 1.113 178.621 177.584 -0.126 0.000 1.163 210 A CA 0.670 52.701 52.037 -0.011 0.000 0.676 210 A CB -0.457 18.502 19.000 -0.067 0.000 0.818 210 A HN 0.443 nan 8.150 nan 0.000 0.453 211 Y N 0.789 121.206 120.300 0.195 0.000 2.458 211 Y HA 0.144 4.701 4.550 0.011 0.000 0.256 211 Y C 0.952 176.933 175.900 0.134 0.000 1.159 211 Y CA -0.265 57.972 58.100 0.228 0.000 1.261 211 Y CB 0.196 38.923 38.460 0.446 0.000 1.119 211 Y HN 0.300 nan 8.280 nan 0.000 0.524 212 K N 0.980 121.495 120.400 0.192 0.000 2.380 212 K HA 0.167 4.493 4.320 0.010 0.000 0.267 212 K C -2.697 173.945 176.600 0.071 0.000 0.990 212 K CA -1.340 55.005 56.287 0.096 0.000 0.946 212 K CB 0.092 32.635 32.500 0.072 0.000 0.937 212 K HN -0.074 nan 8.250 nan 0.000 0.491 213 P HA 0.072 nan 4.420 nan 0.000 0.286 213 P C -0.040 177.276 177.300 0.027 0.000 1.293 213 P CA -0.575 62.545 63.100 0.034 0.000 0.770 213 P CB 0.464 32.172 31.700 0.013 0.000 1.206 214 K N -0.041 120.373 120.400 0.024 0.000 1.990 214 K HA -0.146 4.180 4.320 0.010 0.000 0.225 214 K C 0.414 177.021 176.600 0.011 0.000 1.053 214 K CA 1.908 58.206 56.287 0.019 0.000 0.982 214 K CB -0.822 31.687 32.500 0.016 0.000 0.734 214 K HN 0.424 nan 8.250 nan 0.000 0.448 215 D N 0.747 121.149 120.400 0.004 0.000 2.736 215 D HA 0.195 4.841 4.640 0.010 0.000 0.293 215 D C -0.158 176.140 176.300 -0.004 0.000 1.241 215 D CA -0.056 53.944 54.000 -0.000 0.000 0.965 215 D CB 0.523 41.321 40.800 -0.004 0.000 0.992 215 D HN 0.289 nan 8.370 nan 0.000 0.510 216 G N 0.815 109.617 108.800 0.004 0.000 2.503 216 G HA2 0.331 4.297 3.960 0.010 0.000 0.257 216 G HA3 0.331 4.297 3.960 0.010 0.000 0.257 216 G C -0.191 174.718 174.900 0.016 0.000 1.214 216 G CA -0.030 45.074 45.100 0.006 0.000 0.839 216 G HN 0.146 nan 8.290 nan 0.000 0.559 217 Q N -0.016 119.798 119.800 0.024 0.000 2.320 217 Q HA 0.494 4.840 4.340 0.010 0.000 0.272 217 Q C -1.363 174.675 176.000 0.063 0.000 1.023 217 Q CA -0.537 55.292 55.803 0.043 0.000 0.855 217 Q CB 2.268 31.032 28.738 0.043 0.000 1.367 217 Q HN 0.450 nan 8.270 nan 0.000 0.406 218 V N 3.048 123.002 119.914 0.067 0.000 2.459 218 V HA 0.765 4.891 4.120 0.010 0.000 0.295 218 V C -0.501 175.638 176.094 0.075 0.000 1.029 218 V CA -0.422 61.920 62.300 0.069 0.000 0.874 218 V CB 2.008 33.892 31.823 0.101 0.000 0.985 218 V HN 0.884 nan 8.190 nan 0.000 0.438 219 T N 6.089 120.680 114.554 0.063 0.000 2.861 219 T HA 0.533 4.889 4.350 0.010 0.000 0.287 219 T C -1.105 173.590 174.700 -0.008 0.000 1.003 219 T CA -0.409 61.726 62.100 0.059 0.000 0.977 219 T CB 1.629 70.597 68.868 0.167 0.000 0.996 219 T HN 0.394 nan 8.240 nan 0.000 0.448 220 L N 4.151 125.380 121.223 0.011 0.000 2.341 220 L HA 0.810 5.156 4.340 0.010 0.000 0.278 220 L C -0.553 176.332 176.870 0.025 0.000 1.005 220 L CA -0.741 54.105 54.840 0.010 0.000 0.818 220 L CB 0.569 42.641 42.059 0.021 0.000 1.259 220 L HN 1.029 nan 8.230 nan 0.000 0.418 221 C N 3.563 122.891 119.300 0.047 0.000 2.563 221 C HA 0.766 5.232 4.460 0.010 0.000 0.314 221 C C -0.910 174.181 174.990 0.169 0.000 1.199 221 C CA -0.973 58.094 59.018 0.081 0.000 1.564 221 C CB 1.067 28.874 27.740 0.111 0.000 2.173 221 C HN 0.830 nan 8.230 nan 0.000 0.485 222 Y N 3.108 123.408 120.300 0.001 0.000 2.457 222 Y HA 0.557 5.113 4.550 0.010 0.000 0.343 222 Y C 1.221 177.131 175.900 0.016 0.000 0.994 222 Y CA -1.335 56.773 58.100 0.012 0.000 1.031 222 Y CB 1.528 39.992 38.460 0.006 0.000 1.246 222 Y HN 0.926 nan 8.280 nan 0.000 0.449 223 R N 2.239 122.485 120.500 -0.424 0.000 2.189 223 R HA 0.207 4.553 4.340 0.010 0.000 0.218 223 R C 0.702 176.616 176.300 -0.643 0.000 1.074 223 R CA 0.904 56.761 56.100 -0.406 0.000 0.991 223 R CB -0.237 29.939 30.300 -0.207 0.000 0.883 223 R HN 0.688 nan 8.270 nan 0.000 0.457 224 G N 0.645 108.579 108.800 -1.444 0.000 2.510 224 G HA2 0.063 4.029 3.960 0.010 0.000 0.280 224 G HA3 0.063 4.029 3.960 0.010 0.000 0.280 224 G C 0.197 174.881 174.900 -0.359 0.000 1.386 224 G CA -0.504 44.111 45.100 -0.808 0.000 1.047 224 G HN 0.070 nan 8.290 nan 0.000 0.527 225 E N -1.120 119.052 120.200 -0.046 0.000 2.107 225 E HA 0.035 4.391 4.350 0.010 0.000 0.191 225 E C 0.793 177.467 176.600 0.123 0.000 0.982 225 E CA 0.757 57.183 56.400 0.044 0.000 0.809 225 E CB 0.160 29.908 29.700 0.079 0.000 0.756 225 E HN 0.357 nan 8.360 nan 0.000 0.459 226 M N 0.119 119.867 119.600 0.247 0.000 2.465 226 M HA 0.264 4.750 4.480 0.010 0.000 0.284 226 M C -1.027 175.394 176.300 0.202 0.000 1.212 226 M CA -0.679 54.729 55.300 0.179 0.000 0.910 226 M CB 2.245 34.878 32.600 0.055 0.000 1.725 226 M HN -0.063 nan 8.290 nan 0.000 0.477 227 I N 0.796 121.395 120.570 0.048 0.000 3.112 227 I HA 0.166 4.342 4.170 0.010 0.000 0.284 227 I C 0.022 176.055 176.117 -0.141 0.000 1.227 227 I CA -0.565 60.648 61.300 -0.144 0.000 1.369 227 I CB 0.174 38.103 38.000 -0.118 0.000 1.376 227 I HN 0.873 nan 8.210 nan 0.000 0.608 228 L N 1.175 122.278 121.223 -0.200 0.000 3.713 228 L HA -0.198 4.148 4.340 0.010 0.000 0.499 228 L C 0.698 177.659 176.870 0.152 0.000 1.281 228 L CA 0.373 55.176 54.840 -0.063 0.000 0.796 228 L CB -1.275 40.637 42.059 -0.245 0.000 1.535 228 L HN 0.807 nan 8.230 nan 0.000 0.851 229 R N 0.953 121.498 120.500 0.075 0.000 2.538 229 R HA 0.263 4.609 4.340 0.010 0.000 0.282 229 R C 1.372 177.789 176.300 0.195 0.000 1.009 229 R CA 1.332 57.519 56.100 0.145 0.000 1.063 229 R CB 0.388 30.773 30.300 0.141 0.000 0.945 229 R HN 0.542 nan 8.270 nan 0.000 0.414 230 G N 3.154 112.032 108.800 0.130 0.000 2.238 230 G HA2 -0.254 3.712 3.960 0.010 0.000 0.217 230 G HA3 -0.254 3.712 3.960 0.010 0.000 0.217 230 G C -0.224 174.571 174.900 -0.174 0.000 0.996 230 G CA -0.202 44.889 45.100 -0.014 0.000 0.632 230 G HN 0.504 nan 8.290 nan 0.000 0.503 231 F N 1.644 121.585 119.950 -0.014 0.000 2.410 231 F HA 0.527 5.060 4.527 0.010 0.000 0.324 231 F C 0.876 176.629 175.800 -0.077 0.000 1.093 231 F CA -0.601 57.370 58.000 -0.047 0.000 1.028 231 F CB 0.528 39.504 39.000 -0.040 0.000 1.309 231 F HN 0.026 nan 8.300 nan 0.000 0.499 232 D N 0.281 120.692 120.400 0.017 0.000 2.488 232 D HA -0.101 4.545 4.640 0.010 0.000 0.238 232 D C 0.865 177.206 176.300 0.069 0.000 1.138 232 D CA 0.283 54.239 54.000 -0.073 0.000 0.873 232 D CB 0.537 41.208 40.800 -0.214 0.000 1.183 232 D HN 0.649 nan 8.370 nan 0.000 0.458 233 H N 2.319 121.394 119.070 0.008 0.000 2.387 233 H HA -0.102 4.460 4.556 0.010 0.000 0.299 233 H C 1.606 176.957 175.328 0.038 0.000 1.090 233 H CA 2.326 58.396 56.048 0.037 0.000 1.332 233 H CB 0.350 30.140 29.762 0.046 0.000 1.386 233 H HN 0.399 nan 8.280 nan 0.000 0.516 234 T N 0.173 114.795 114.554 0.112 0.000 2.821 234 T HA -0.099 4.257 4.350 0.010 0.000 0.267 234 T C 1.898 176.590 174.700 -0.013 0.000 1.046 234 T CA 1.071 63.206 62.100 0.058 0.000 1.139 234 T CB -0.201 68.723 68.868 0.093 0.000 0.871 234 T HN 0.096 nan 8.240 nan 0.000 0.454 235 L N 1.016 122.234 121.223 -0.009 0.000 2.056 235 L HA 0.037 4.383 4.340 0.010 0.000 0.207 235 L C 2.581 179.404 176.870 -0.077 0.000 1.078 235 L CA 1.533 56.348 54.840 -0.042 0.000 0.749 235 L CB -0.685 41.371 42.059 -0.005 0.000 0.901 235 L HN 0.147 nan 8.230 nan 0.000 0.433 236 R N -0.450 119.997 120.500 -0.087 0.000 2.083 236 R HA -0.173 4.173 4.340 0.010 0.000 0.237 236 R C 2.164 178.375 176.300 -0.148 0.000 1.137 236 R CA 1.627 57.650 56.100 -0.129 0.000 0.951 236 R CB -0.433 29.773 30.300 -0.156 0.000 0.851 236 R HN 0.472 nan 8.270 nan 0.000 0.434 237 E N 0.334 120.423 120.200 -0.185 0.000 2.051 237 E HA -0.186 4.170 4.350 0.010 0.000 0.192 237 E C 2.064 178.619 176.600 -0.075 0.000 0.991 237 E CA 0.836 57.158 56.400 -0.130 0.000 0.799 237 E CB 0.000 29.636 29.700 -0.107 0.000 0.748 237 E HN 0.234 nan 8.360 nan 0.000 0.449 238 E N 0.767 120.928 120.200 -0.065 0.000 2.051 238 E HA -0.180 4.176 4.350 0.010 0.000 0.192 238 E C 2.152 178.718 176.600 -0.056 0.000 0.991 238 E CA 0.638 57.007 56.400 -0.051 0.000 0.799 238 E CB -0.256 29.410 29.700 -0.057 0.000 0.748 238 E HN 0.132 nan 8.360 nan 0.000 0.449 239 L N 1.022 122.199 121.223 -0.077 0.000 2.046 239 L HA -0.130 4.216 4.340 0.010 0.000 0.208 239 L C 2.168 179.000 176.870 -0.063 0.000 1.077 239 L CA 1.837 56.629 54.840 -0.079 0.000 0.747 239 L CB -0.907 41.085 42.059 -0.111 0.000 0.896 239 L HN 0.048 nan 8.230 nan 0.000 0.432 240 T N -0.491 114.024 114.554 -0.065 0.000 2.684 240 T HA -0.231 4.125 4.350 0.010 0.000 0.267 240 T C 1.909 176.581 174.700 -0.046 0.000 1.036 240 T CA 1.839 63.908 62.100 -0.051 0.000 1.148 240 T CB -0.176 68.663 68.868 -0.049 0.000 0.863 240 T HN 0.315 nan 8.240 nan 0.000 0.436 241 K N 0.789 121.164 120.400 -0.042 0.000 2.032 241 K HA -0.133 4.193 4.320 0.010 0.000 0.209 241 K C 2.660 179.231 176.600 -0.048 0.000 1.048 241 K CA 1.481 57.744 56.287 -0.040 0.000 0.927 241 K CB -0.127 32.361 32.500 -0.020 0.000 0.712 241 K HN 0.416 nan 8.250 nan 0.000 0.441 242 Q N 0.250 120.043 119.800 -0.012 0.000 2.172 242 Q HA -0.045 4.301 4.340 0.010 0.000 0.200 242 Q C 2.147 178.139 176.000 -0.013 0.000 0.964 242 Q CA 0.823 56.651 55.803 0.041 0.000 0.855 242 Q CB 0.074 28.868 28.738 0.092 0.000 0.918 242 Q HN 0.293 nan 8.270 nan 0.000 0.444 243 L N -0.165 121.041 121.223 -0.029 0.000 2.056 243 L HA -0.160 4.186 4.340 0.010 0.000 0.207 243 L C 2.361 179.197 176.870 -0.057 0.000 1.078 243 L CA 1.176 55.997 54.840 -0.030 0.000 0.749 243 L CB -0.577 41.466 42.059 -0.026 0.000 0.901 243 L HN 0.223 nan 8.230 nan 0.000 0.433 244 T N 0.050 114.561 114.554 -0.072 0.000 2.708 244 T HA -0.181 4.175 4.350 0.010 0.000 0.266 244 T C 1.974 176.587 174.700 -0.145 0.000 1.037 244 T CA 1.367 63.416 62.100 -0.084 0.000 1.146 244 T CB -0.274 68.550 68.868 -0.073 0.000 0.865 244 T HN 0.438 nan 8.240 nan 0.000 0.435 245 A N 1.422 124.098 122.820 -0.241 0.000 2.076 245 A HA -0.097 4.229 4.320 0.010 0.000 0.220 245 A C 1.949 179.267 177.584 -0.443 0.000 1.160 245 A CA 1.356 53.115 52.037 -0.462 0.000 0.653 245 A CB -0.663 17.802 19.000 -0.892 0.000 0.801 245 A HN 0.603 nan 8.150 nan 0.000 0.455 246 N N -1.517 117.037 118.700 -0.242 0.000 2.268 246 N HA 0.233 4.979 4.740 0.010 0.000 0.204 246 N C 0.896 176.374 175.510 -0.053 0.000 1.124 246 N CA 0.593 53.581 53.050 -0.104 0.000 0.838 246 N CB 0.097 38.588 38.487 0.007 0.000 0.994 246 N HN 0.493 nan 8.380 nan 0.000 0.489 247 G N 0.846 109.607 108.800 -0.065 0.000 2.201 247 G HA2 -0.193 3.773 3.960 0.010 0.000 0.212 247 G HA3 -0.193 3.773 3.960 0.010 0.000 0.212 247 G C 0.033 174.929 174.900 -0.006 0.000 0.994 247 G CA -0.413 44.670 45.100 -0.029 0.000 0.644 247 G HN 0.226 nan 8.290 nan 0.000 0.508 248 I N 1.615 122.182 120.570 -0.005 0.000 2.441 248 I HA 0.303 4.479 4.170 0.010 0.000 0.287 248 I C 0.731 176.850 176.117 0.004 0.000 1.049 248 I CA -0.269 61.040 61.300 0.015 0.000 1.381 248 I CB 1.500 39.512 38.000 0.020 0.000 1.409 248 I HN 0.220 nan 8.210 nan 0.000 0.523 249 Q N 6.929 126.740 119.800 0.019 0.000 2.278 249 Q HA 0.494 4.840 4.340 0.010 0.000 0.257 249 Q C -1.162 174.846 176.000 0.013 0.000 0.928 249 Q CA -0.537 55.274 55.803 0.013 0.000 0.932 249 Q CB 1.160 29.916 28.738 0.030 0.000 1.221 249 Q HN 0.586 nan 8.270 nan 0.000 0.434 250 I N 5.460 126.030 120.570 -0.001 0.000 2.339 250 I HA 0.235 4.411 4.170 0.010 0.000 0.290 250 I C -0.636 175.473 176.117 -0.012 0.000 0.994 250 I CA -0.608 60.693 61.300 0.001 0.000 1.191 250 I CB 1.241 39.241 38.000 -0.001 0.000 1.343 250 I HN 0.530 nan 8.210 nan 0.000 0.458 251 L N 6.344 127.554 121.223 -0.022 0.000 2.297 251 L HA 0.322 4.668 4.340 0.010 0.000 0.277 251 L C 0.413 177.253 176.870 -0.049 0.000 1.040 251 L CA -0.143 54.652 54.840 -0.076 0.000 0.867 251 L CB 1.156 43.116 42.059 -0.165 0.000 1.244 251 L HN 0.569 nan 8.230 nan 0.000 0.433 252 T N 1.797 116.333 114.554 -0.030 0.000 2.874 252 T HA 0.201 4.557 4.350 0.010 0.000 0.281 252 T C 0.735 175.388 174.700 -0.077 0.000 0.994 252 T CA -0.133 61.963 62.100 -0.008 0.000 1.015 252 T CB 0.574 69.459 68.868 0.029 0.000 1.028 252 T HN 0.663 nan 8.240 nan 0.000 0.523 253 K N 0.973 121.300 120.400 -0.121 0.000 3.016 253 K HA -0.133 4.193 4.320 0.010 0.000 0.262 253 K C -0.545 175.988 176.600 -0.113 0.000 1.043 253 K CA 0.731 56.941 56.287 -0.128 0.000 0.761 253 K CB -0.577 31.871 32.500 -0.088 0.000 1.230 253 K HN 0.508 nan 8.250 nan 0.000 0.485 254 E N 0.471 120.598 120.200 -0.122 0.000 2.212 254 E HA 0.335 4.691 4.350 0.010 0.000 0.268 254 E C -0.978 175.649 176.600 0.045 0.000 0.902 254 E CA -0.795 55.532 56.400 -0.121 0.000 0.779 254 E CB 1.734 31.198 29.700 -0.393 0.000 1.172 254 E HN 0.135 nan 8.360 nan 0.000 0.409 255 N N 2.524 121.342 118.700 0.195 0.000 2.430 255 N HA 0.355 5.101 4.740 0.010 0.000 0.290 255 N C -2.946 172.724 175.510 0.267 0.000 1.063 255 N CA -2.024 51.138 53.050 0.188 0.000 0.883 255 N CB 1.754 40.282 38.487 0.069 0.000 1.465 255 N HN -0.021 nan 8.380 nan 0.000 0.493 256 P HA 0.153 nan 4.420 nan 0.000 0.267 256 P C -0.343 176.925 177.300 -0.053 0.000 1.205 256 P CA -0.020 63.029 63.100 -0.086 0.000 0.765 256 P CB 0.960 32.568 31.700 -0.153 0.000 0.828 257 A N 4.466 127.236 122.820 -0.082 0.000 1.942 257 A HA 0.136 4.462 4.320 0.010 0.000 0.209 257 A C 0.546 178.098 177.584 -0.053 0.000 1.214 257 A CA 1.144 53.157 52.037 -0.039 0.000 0.686 257 A CB -0.185 18.806 19.000 -0.016 0.000 0.871 257 A HN 0.606 nan 8.150 nan 0.000 0.460 258 K N -1.960 118.389 120.400 -0.086 0.000 2.597 258 K HA 0.629 4.955 4.320 0.010 0.000 0.282 258 K C -1.906 174.646 176.600 -0.080 0.000 0.975 258 K CA -0.776 55.476 56.287 -0.060 0.000 0.867 258 K CB 1.673 34.154 32.500 -0.032 0.000 1.465 258 K HN -0.103 nan 8.250 nan 0.000 0.417 259 V N 1.769 121.666 119.914 -0.028 0.000 2.487 259 V HA 0.402 4.528 4.120 0.010 0.000 0.298 259 V C -0.849 175.273 176.094 0.047 0.000 1.028 259 V CA -0.467 61.829 62.300 -0.007 0.000 0.860 259 V CB 1.337 33.176 31.823 0.028 0.000 0.991 259 V HN 0.904 nan 8.190 nan 0.000 0.427 260 E N 4.409 124.588 120.200 -0.034 0.000 2.317 260 E HA 0.623 4.979 4.350 0.010 0.000 0.270 260 E C -1.411 175.049 176.600 -0.233 0.000 0.885 260 E CA -1.169 55.173 56.400 -0.097 0.000 0.760 260 E CB 2.884 32.552 29.700 -0.052 0.000 1.227 260 E HN 0.401 nan 8.360 nan 0.000 0.434 261 L N 2.732 123.700 121.223 -0.426 0.000 2.278 261 L HA 0.294 4.640 4.340 0.010 0.000 0.287 261 L C -0.743 176.010 176.870 -0.195 0.000 1.072 261 L CA -0.263 54.334 54.840 -0.406 0.000 0.819 261 L CB 0.076 41.758 42.059 -0.628 0.000 1.176 261 L HN 0.452 nan 8.230 nan 0.000 0.435 262 N N 3.490 122.107 118.700 -0.139 0.000 2.503 262 N HA 0.217 4.963 4.740 0.010 0.000 0.267 262 N C 1.056 176.520 175.510 -0.075 0.000 1.214 262 N CA 0.478 53.473 53.050 -0.091 0.000 0.959 262 N CB 1.343 39.783 38.487 -0.079 0.000 1.142 262 N HN 0.769 nan 8.380 nan 0.000 0.455 263 A N 1.222 124.009 122.820 -0.055 0.000 1.958 263 A HA -0.233 4.093 4.320 0.010 0.000 0.221 263 A C 1.448 179.010 177.584 -0.037 0.000 1.178 263 A CA 2.071 54.083 52.037 -0.041 0.000 0.642 263 A CB -0.483 18.498 19.000 -0.032 0.000 0.816 263 A HN 0.833 nan 8.150 nan 0.000 0.453 264 D N -2.557 117.819 120.400 -0.040 0.000 2.317 264 D HA 0.196 4.842 4.640 0.010 0.000 0.211 264 D C 1.289 177.568 176.300 -0.036 0.000 0.966 264 D CA 1.403 55.383 54.000 -0.034 0.000 0.876 264 D CB -0.319 40.460 40.800 -0.036 0.000 0.927 264 D HN 0.867 nan 8.370 nan 0.000 0.519 265 G N 0.358 109.130 108.800 -0.047 0.000 2.284 265 G HA2 -0.238 3.728 3.960 0.010 0.000 0.201 265 G HA3 -0.238 3.728 3.960 0.010 0.000 0.201 265 G C 0.410 175.276 174.900 -0.056 0.000 0.998 265 G CA 0.224 45.296 45.100 -0.046 0.000 0.651 265 G HN 0.679 nan 8.290 nan 0.000 0.489 266 S N 0.265 115.930 115.700 -0.058 0.000 2.584 266 S HA 0.661 5.137 4.470 0.010 0.000 0.270 266 S C -0.066 174.492 174.600 -0.071 0.000 1.346 266 S CA 0.155 58.321 58.200 -0.056 0.000 1.018 266 S CB 1.854 65.016 63.200 -0.064 0.000 0.899 266 S HN 0.346 nan 8.310 nan 0.000 0.542 267 K N 0.776 121.153 120.400 -0.039 0.000 2.164 267 K HA 0.591 4.917 4.320 0.010 0.000 0.258 267 K C -0.500 176.093 176.600 -0.011 0.000 0.951 267 K CA -0.275 55.987 56.287 -0.042 0.000 0.844 267 K CB 1.884 34.387 32.500 0.005 0.000 1.099 267 K HN 0.600 nan 8.250 nan 0.000 0.435 268 S N 1.656 117.330 115.700 -0.043 0.000 2.456 268 S HA 0.530 5.006 4.470 0.010 0.000 0.316 268 S C -1.137 173.441 174.600 -0.038 0.000 1.089 268 S CA -0.694 57.478 58.200 -0.046 0.000 1.101 268 S CB 0.515 63.675 63.200 -0.067 0.000 0.995 268 S HN 0.253 nan 8.310 nan 0.000 0.468 269 V N 5.203 125.099 119.914 -0.031 0.000 2.384 269 V HA 0.459 4.585 4.120 0.010 0.000 0.287 269 V C 0.100 176.018 176.094 -0.294 0.000 1.020 269 V CA -0.614 61.575 62.300 -0.184 0.000 0.850 269 V CB 1.735 33.407 31.823 -0.251 0.000 0.987 269 V HN 0.886 nan 8.190 nan 0.000 0.436 270 T N 5.800 120.192 114.554 -0.270 0.000 2.795 270 T HA 0.633 4.990 4.350 0.010 0.000 0.282 270 T C -0.429 174.110 174.700 -0.268 0.000 0.980 270 T CA -0.048 61.951 62.100 -0.168 0.000 1.012 270 T CB 0.546 69.379 68.868 -0.059 0.000 0.936 270 T HN 0.274 nan 8.240 nan 0.000 0.457 271 F N 1.213 121.181 119.950 0.029 0.000 2.378 271 F HA 0.315 4.848 4.527 0.010 0.000 0.325 271 F C 1.860 177.666 175.800 0.009 0.000 1.097 271 F CA -0.915 57.097 58.000 0.020 0.000 1.079 271 F CB 0.719 39.732 39.000 0.023 0.000 1.240 271 F HN 0.482 nan 8.300 nan 0.000 0.519 272 E N 0.176 120.487 120.200 0.184 0.000 2.393 272 E HA -0.147 4.209 4.350 0.010 0.000 0.201 272 E C 1.744 178.397 176.600 0.089 0.000 1.025 272 E CA 1.306 57.767 56.400 0.102 0.000 0.856 272 E CB -0.321 29.424 29.700 0.075 0.000 0.771 272 E HN 0.571 nan 8.360 nan 0.000 0.526 273 S N -1.657 114.112 115.700 0.116 0.000 2.575 273 S HA 0.280 4.756 4.470 0.010 0.000 0.215 273 S C 1.553 176.194 174.600 0.069 0.000 0.966 273 S CA 0.445 58.684 58.200 0.066 0.000 0.911 273 S CB 0.623 63.844 63.200 0.035 0.000 0.780 273 S HN 0.273 nan 8.310 nan 0.000 0.514 274 G N 1.423 110.280 108.800 0.095 0.000 2.217 274 G HA2 -0.322 3.644 3.960 0.010 0.000 0.246 274 G HA3 -0.322 3.644 3.960 0.010 0.000 0.246 274 G C 0.065 175.029 174.900 0.106 0.000 0.990 274 G CA 0.232 45.378 45.100 0.078 0.000 0.627 274 G HN 0.701 nan 8.290 nan 0.000 0.522 275 K N 0.969 121.461 120.400 0.152 0.000 2.436 275 K HA 0.452 4.778 4.320 0.010 0.000 0.275 275 K C 0.140 176.935 176.600 0.325 0.000 0.999 275 K CA 0.282 56.681 56.287 0.186 0.000 0.980 275 K CB 0.325 32.890 32.500 0.108 0.000 0.919 275 K HN 0.298 nan 8.250 nan 0.000 0.484 276 K N 4.389 124.927 120.400 0.231 0.000 2.468 276 K HA 0.382 4.708 4.320 0.010 0.000 0.252 276 K C -1.434 175.248 176.600 0.136 0.000 0.932 276 K CA -0.625 55.761 56.287 0.164 0.000 0.794 276 K CB 1.204 33.738 32.500 0.057 0.000 1.241 276 K HN 0.586 nan 8.250 nan 0.000 0.428 277 M N 1.993 121.655 119.600 0.103 0.000 2.520 277 M HA 0.325 4.812 4.480 0.010 0.000 0.283 277 M C -1.633 174.471 176.300 -0.326 0.000 1.237 277 M CA -0.917 54.329 55.300 -0.090 0.000 0.885 277 M CB 2.419 35.014 32.600 -0.007 0.000 1.727 277 M HN 0.509 nan 8.290 nan 0.000 0.468 278 D N 1.277 121.347 120.400 -0.549 0.000 2.185 278 D HA 0.701 5.347 4.640 0.010 0.000 0.247 278 D C -1.383 174.395 176.300 -0.869 0.000 1.027 278 D CA 0.187 53.897 54.000 -0.484 0.000 0.861 278 D CB 1.742 42.385 40.800 -0.263 0.000 1.202 278 D HN 0.217 nan 8.370 nan 0.000 0.453 279 F N -0.205 119.711 119.950 -0.056 0.000 2.613 279 F HA 0.243 4.777 4.527 0.010 0.000 0.314 279 F C 1.280 177.026 175.800 -0.089 0.000 1.075 279 F CA -0.833 57.124 58.000 -0.072 0.000 0.945 279 F CB 1.632 40.586 39.000 -0.077 0.000 1.310 279 F HN 0.101 nan 8.300 nan 0.000 0.467 280 D N 0.587 121.035 120.400 0.081 0.000 2.327 280 D HA 0.125 4.771 4.640 0.010 0.000 0.205 280 D C -0.283 175.999 176.300 -0.029 0.000 0.989 280 D CA 0.975 54.972 54.000 -0.005 0.000 0.873 280 D CB 1.101 41.873 40.800 -0.047 0.000 0.955 280 D HN 0.153 nan 8.370 nan 0.000 0.515 281 L N 0.619 121.815 121.223 -0.045 0.000 2.445 281 L HA 0.343 4.689 4.340 0.010 0.000 0.262 281 L C -1.655 175.120 176.870 -0.158 0.000 0.974 281 L CA -0.659 54.106 54.840 -0.126 0.000 0.822 281 L CB 2.683 44.594 42.059 -0.248 0.000 1.339 281 L HN -0.369 nan 8.230 nan 0.000 0.409 282 V N 5.200 125.024 119.914 -0.150 0.000 2.483 282 V HA 0.524 4.650 4.120 0.010 0.000 0.297 282 V C -0.302 175.685 176.094 -0.178 0.000 1.027 282 V CA -0.370 61.810 62.300 -0.200 0.000 0.855 282 V CB 1.639 33.379 31.823 -0.139 0.000 0.995 282 V HN 0.848 nan 8.190 nan 0.000 0.424 283 M N 6.013 125.493 119.600 -0.200 0.000 2.227 283 M HA 0.584 5.070 4.480 0.010 0.000 0.335 283 M C -1.049 175.156 176.300 -0.159 0.000 1.053 283 M CA -0.518 54.676 55.300 -0.177 0.000 0.973 283 M CB 1.446 33.943 32.600 -0.172 0.000 1.623 283 M HN 0.476 nan 8.290 nan 0.000 0.434 284 M N 4.077 123.585 119.600 -0.153 0.000 2.144 284 M HA 0.399 4.885 4.480 0.010 0.000 0.356 284 M C -0.270 175.942 176.300 -0.147 0.000 1.217 284 M CA -0.051 55.168 55.300 -0.135 0.000 1.087 284 M CB 0.880 33.400 32.600 -0.132 0.000 1.609 284 M HN 0.815 nan 8.290 nan 0.000 0.467 285 A N 4.281 127.030 122.820 -0.118 0.000 3.365 285 A HA 0.438 4.764 4.320 0.010 0.000 0.258 285 A C 0.584 178.121 177.584 -0.078 0.000 0.964 285 A CA -0.448 51.515 52.037 -0.123 0.000 0.988 285 A CB -0.506 18.411 19.000 -0.138 0.000 1.193 285 A HN 0.883 nan 8.150 nan 0.000 0.508 286 I N -3.513 117.027 120.570 -0.051 0.000 3.728 286 I HA 0.614 4.790 4.170 0.010 0.000 0.307 286 I C 0.807 176.962 176.117 0.064 0.000 1.276 286 I CA 0.435 61.741 61.300 0.010 0.000 1.285 286 I CB 0.364 38.363 38.000 -0.001 0.000 1.038 286 I HN 0.469 nan 8.210 nan 0.000 0.445 287 G N 0.524 109.359 108.800 0.058 0.000 2.336 287 G HA2 0.406 4.372 3.960 0.010 0.000 0.300 287 G HA3 0.406 4.372 3.960 0.010 0.000 0.300 287 G C -1.581 173.393 174.900 0.123 0.000 1.375 287 G CA -1.177 43.991 45.100 0.112 0.000 0.885 287 G HN 0.121 nan 8.290 nan 0.000 0.599 288 R N -0.390 120.183 120.500 0.122 0.000 2.686 288 R HA 0.750 5.096 4.340 0.010 0.000 0.283 288 R C -0.857 175.520 176.300 0.128 0.000 0.978 288 R CA -0.756 55.420 56.100 0.127 0.000 0.897 288 R CB 2.326 32.693 30.300 0.113 0.000 1.192 288 R HN 0.530 nan 8.270 nan 0.000 0.457 289 S N 2.573 118.363 115.700 0.151 0.000 2.503 289 S HA 0.447 4.923 4.470 0.010 0.000 0.301 289 S C -2.598 172.085 174.600 0.137 0.000 1.087 289 S CA -1.579 56.684 58.200 0.105 0.000 1.042 289 S CB 2.064 65.305 63.200 0.069 0.000 1.043 289 S HN 0.353 nan 8.310 nan 0.000 0.489 290 P HA 0.041 nan 4.420 nan 0.000 0.263 290 P C -0.646 176.719 177.300 0.108 0.000 1.175 290 P CA 0.194 63.355 63.100 0.101 0.000 0.761 290 P CB 0.259 31.999 31.700 0.068 0.000 0.794 291 R N 2.134 122.702 120.500 0.113 0.000 2.593 291 R HA 0.146 4.492 4.340 0.010 0.000 0.282 291 R C 1.055 177.387 176.300 0.052 0.000 1.300 291 R CA 0.112 56.262 56.100 0.085 0.000 1.221 291 R CB -0.222 30.123 30.300 0.076 0.000 1.157 291 R HN 0.558 nan 8.270 nan 0.000 0.555 292 T N -2.404 112.174 114.554 0.041 0.000 2.990 292 T HA -0.005 4.351 4.350 0.010 0.000 0.249 292 T C 1.679 176.388 174.700 0.014 0.000 1.039 292 T CA -0.251 61.866 62.100 0.028 0.000 1.036 292 T CB 0.237 69.120 68.868 0.026 0.000 0.994 292 T HN 0.321 nan 8.240 nan 0.000 0.489 293 K N 1.713 122.118 120.400 0.007 0.000 2.015 293 K HA -0.232 4.095 4.320 0.010 0.000 0.216 293 K C 1.336 177.924 176.600 -0.021 0.000 1.052 293 K CA 2.352 58.633 56.287 -0.009 0.000 0.937 293 K CB -0.449 32.041 32.500 -0.016 0.000 0.719 293 K HN 0.271 nan 8.250 nan 0.000 0.446 294 D N 0.733 121.121 120.400 -0.020 0.000 2.348 294 D HA -0.095 4.551 4.640 0.010 0.000 0.216 294 D C 1.862 178.166 176.300 0.006 0.000 0.970 294 D CA 0.614 54.601 54.000 -0.022 0.000 0.889 294 D CB 0.020 40.825 40.800 0.009 0.000 0.912 294 D HN 0.339 nan 8.370 nan 0.000 0.524 295 L N 0.176 121.406 121.223 0.012 0.000 2.376 295 L HA -0.085 4.261 4.340 0.010 0.000 0.219 295 L C 0.277 177.145 176.870 -0.003 0.000 1.133 295 L CA 0.339 55.185 54.840 0.011 0.000 0.816 295 L CB -0.269 41.798 42.059 0.013 0.000 0.933 295 L HN -0.084 nan 8.230 nan 0.000 0.449 296 Q N -0.191 119.603 119.800 -0.011 0.000 2.460 296 Q HA -0.212 4.135 4.340 0.010 0.000 0.311 296 Q C 0.998 176.989 176.000 -0.016 0.000 1.396 296 Q CA 0.573 56.365 55.803 -0.017 0.000 0.838 296 Q CB -2.105 26.620 28.738 -0.022 0.000 1.140 296 Q HN 0.516 nan 8.270 nan 0.000 0.415 297 L N -0.015 121.201 121.223 -0.012 0.000 2.191 297 L HA -0.226 4.120 4.340 0.010 0.000 0.212 297 L C 2.563 179.423 176.870 -0.016 0.000 1.103 297 L CA 1.834 56.667 54.840 -0.013 0.000 0.769 297 L CB -0.402 41.652 42.059 -0.008 0.000 0.908 297 L HN 0.463 nan 8.230 nan 0.000 0.438 298 Q N -0.339 119.452 119.800 -0.016 0.000 2.291 298 Q HA -0.176 4.170 4.340 0.010 0.000 0.205 298 Q C 1.221 177.209 176.000 -0.019 0.000 0.970 298 Q CA 1.272 57.065 55.803 -0.016 0.000 0.876 298 Q CB -0.765 27.964 28.738 -0.015 0.000 0.935 298 Q HN 0.443 nan 8.270 nan 0.000 0.455 299 N N 1.203 119.891 118.700 -0.020 0.000 2.520 299 N HA 0.002 4.748 4.740 0.010 0.000 0.185 299 N C 1.010 176.505 175.510 -0.025 0.000 1.068 299 N CA 1.333 54.369 53.050 -0.022 0.000 0.911 299 N CB 0.138 38.611 38.487 -0.023 0.000 0.961 299 N HN 0.513 nan 8.380 nan 0.000 0.446 300 A N -1.339 121.465 122.820 -0.027 0.000 2.456 300 A HA 0.537 4.863 4.320 0.010 0.000 0.237 300 A C 1.246 178.811 177.584 -0.032 0.000 1.217 300 A CA 0.471 52.489 52.037 -0.033 0.000 0.962 300 A CB 0.217 19.194 19.000 -0.038 0.000 1.079 300 A HN 0.159 nan 8.150 nan 0.000 0.536 301 G N -0.455 108.329 108.800 -0.026 0.000 2.149 301 G HA2 -0.151 3.815 3.960 0.010 0.000 0.235 301 G HA3 -0.151 3.815 3.960 0.010 0.000 0.235 301 G C 0.048 174.934 174.900 -0.023 0.000 1.018 301 G CA 0.077 45.163 45.100 -0.023 0.000 0.728 301 G HN 0.848 nan 8.290 nan 0.000 0.508 302 V N 1.703 121.603 119.914 -0.023 0.000 2.488 302 V HA 0.439 4.565 4.120 0.010 0.000 0.277 302 V C 1.197 177.284 176.094 -0.012 0.000 1.046 302 V CA 0.032 62.319 62.300 -0.021 0.000 0.986 302 V CB 1.348 33.158 31.823 -0.022 0.000 0.989 302 V HN 0.434 nan 8.190 nan 0.000 0.475 303 M N 5.478 125.073 119.600 -0.009 0.000 2.233 303 M HA 0.443 4.929 4.480 0.010 0.000 0.350 303 M C -0.539 175.761 176.300 0.001 0.000 1.176 303 M CA 0.209 55.507 55.300 -0.004 0.000 1.150 303 M CB 0.857 33.456 32.600 -0.002 0.000 1.530 303 M HN 0.450 nan 8.290 nan 0.000 0.459 304 I N 3.476 124.047 120.570 0.002 0.000 2.404 304 I HA 0.370 4.546 4.170 0.010 0.000 0.293 304 I C -0.508 175.611 176.117 0.004 0.000 0.992 304 I CA -0.690 60.613 61.300 0.005 0.000 1.149 304 I CB 1.583 39.586 38.000 0.005 0.000 1.315 304 I HN 0.603 nan 8.210 nan 0.000 0.446 305 K N 5.792 126.196 120.400 0.005 0.000 2.443 305 K HA 0.375 4.701 4.320 0.010 0.000 0.252 305 K C -0.277 176.325 176.600 0.004 0.000 0.933 305 K CA -0.755 55.534 56.287 0.004 0.000 0.792 305 K CB 1.364 33.866 32.500 0.003 0.000 1.185 305 K HN 0.739 nan 8.250 nan 0.000 0.425 306 N N 2.060 120.761 118.700 0.002 0.000 2.696 306 N HA -0.327 4.420 4.740 0.010 0.000 0.271 306 N C 0.608 176.119 175.510 0.001 0.000 0.997 306 N CA 1.012 54.062 53.050 0.001 0.000 0.801 306 N CB -1.534 36.954 38.487 0.002 0.000 0.913 306 N HN 1.257 nan 8.380 nan 0.000 0.557 307 G N -1.357 107.443 108.800 0.001 0.000 2.383 307 G HA2 -0.223 3.743 3.960 0.010 0.000 0.229 307 G HA3 -0.223 3.743 3.960 0.010 0.000 0.229 307 G C 0.407 175.315 174.900 0.015 0.000 1.089 307 G CA 0.629 45.731 45.100 0.003 0.000 0.640 307 G HN 1.235 nan 8.290 nan 0.000 0.510 308 G N -0.649 108.161 108.800 0.017 0.000 2.509 308 G HA2 0.653 4.619 3.960 0.010 0.000 0.328 308 G HA3 0.653 4.619 3.960 0.010 0.000 0.328 308 G C -0.088 174.824 174.900 0.021 0.000 1.194 308 G CA 0.107 45.222 45.100 0.025 0.000 0.967 308 G HN 0.946 nan 8.290 nan 0.000 0.488 309 V N 0.979 120.909 119.914 0.026 0.000 2.529 309 V HA 0.073 4.199 4.120 0.010 0.000 0.292 309 V C 0.787 176.894 176.094 0.022 0.000 1.028 309 V CA 0.007 62.321 62.300 0.023 0.000 1.074 309 V CB 1.132 32.974 31.823 0.030 0.000 0.958 309 V HN 0.754 nan 8.190 nan 0.000 0.481 310 Q N 4.290 124.100 119.800 0.016 0.000 2.296 310 Q HA 0.460 4.806 4.340 0.010 0.000 0.262 310 Q C -0.735 175.280 176.000 0.025 0.000 0.981 310 Q CA -0.289 55.523 55.803 0.015 0.000 0.905 310 Q CB 1.316 30.060 28.738 0.011 0.000 1.186 310 Q HN 0.765 nan 8.270 nan 0.000 0.399 311 V N 0.864 120.797 119.914 0.031 0.000 3.040 311 V HA 0.520 4.646 4.120 0.010 0.000 0.312 311 V C -0.572 175.553 176.094 0.053 0.000 1.115 311 V CA -1.112 61.220 62.300 0.053 0.000 0.998 311 V CB 1.822 33.687 31.823 0.069 0.000 1.042 311 V HN 0.911 nan 8.190 nan 0.000 0.433 312 D N 0.329 120.780 120.400 0.086 0.000 2.478 312 D HA 0.235 4.882 4.640 0.010 0.000 0.274 312 D C 0.776 177.132 176.300 0.093 0.000 1.234 312 D CA -0.261 53.798 54.000 0.098 0.000 1.069 312 D CB 0.528 41.416 40.800 0.146 0.000 1.113 312 D HN 0.679 nan 8.370 nan 0.000 0.571 313 E N -1.542 118.709 120.200 0.084 0.000 2.267 313 E HA -0.187 4.170 4.350 0.010 0.000 0.197 313 E C 0.676 177.162 176.600 -0.189 0.000 0.998 313 E CA 0.973 57.342 56.400 -0.051 0.000 0.830 313 E CB -0.307 29.313 29.700 -0.133 0.000 0.751 313 E HN 0.439 nan 8.360 nan 0.000 0.491 314 Y N -0.227 120.103 120.300 0.050 0.000 2.493 314 Y HA 0.145 4.701 4.550 0.010 0.000 0.275 314 Y C 0.667 176.596 175.900 0.047 0.000 1.183 314 Y CA -0.081 58.040 58.100 0.036 0.000 1.258 314 Y CB 0.369 38.839 38.460 0.016 0.000 1.108 314 Y HN -0.169 nan 8.280 nan 0.000 0.521 315 S N -0.118 115.676 115.700 0.157 0.000 3.476 315 S HA -0.236 4.240 4.470 0.010 0.000 0.309 315 S C 0.249 174.991 174.600 0.236 0.000 1.222 315 S CA 0.427 58.719 58.200 0.154 0.000 0.922 315 S CB -1.323 61.949 63.200 0.120 0.000 1.023 315 S HN 0.506 nan 8.310 nan 0.000 0.591 316 R N 2.056 122.709 120.500 0.256 0.000 2.308 316 R HA 0.435 4.781 4.340 0.010 0.000 0.305 316 R C 1.166 177.539 176.300 0.122 0.000 1.053 316 R CA 0.237 56.502 56.100 0.275 0.000 0.957 316 R CB 0.601 31.040 30.300 0.232 0.000 1.022 316 R HN 0.483 nan 8.270 nan 0.000 0.461 317 T N -1.105 113.470 114.554 0.035 0.000 2.793 317 T HA -0.015 4.341 4.350 0.010 0.000 0.299 317 T C 1.349 176.044 174.700 -0.008 0.000 1.038 317 T CA -0.587 61.516 62.100 0.004 0.000 0.948 317 T CB 0.457 69.305 68.868 -0.033 0.000 1.231 317 T HN 0.693 nan 8.240 nan 0.000 0.538 318 N N -0.467 118.226 118.700 -0.012 0.000 2.512 318 N HA -0.045 4.701 4.740 0.010 0.000 0.183 318 N C 0.055 175.545 175.510 -0.032 0.000 1.073 318 N CA 0.206 53.248 53.050 -0.013 0.000 0.911 318 N CB -0.470 38.011 38.487 -0.010 0.000 0.964 318 N HN 0.384 nan 8.380 nan 0.000 0.447 319 V N 2.123 122.003 119.914 -0.058 0.000 2.398 319 V HA 0.199 4.326 4.120 0.010 0.000 0.286 319 V C 0.324 176.345 176.094 -0.121 0.000 1.026 319 V CA -1.044 61.210 62.300 -0.077 0.000 0.868 319 V CB 1.330 33.107 31.823 -0.078 0.000 0.982 319 V HN 0.355 nan 8.190 nan 0.000 0.443 320 S N 4.488 120.130 115.700 -0.097 0.000 2.560 320 S HA 0.134 4.610 4.470 0.010 0.000 0.284 320 S C 0.738 175.229 174.600 -0.181 0.000 1.327 320 S CA -0.126 58.009 58.200 -0.109 0.000 1.055 320 S CB 0.125 63.291 63.200 -0.056 0.000 0.868 320 S HN 0.874 nan 8.310 nan 0.000 0.506 321 N N -0.467 118.088 118.700 -0.242 0.000 2.800 321 N HA -0.144 4.602 4.740 0.010 0.000 0.250 321 N C -0.917 174.230 175.510 -0.604 0.000 1.078 321 N CA 1.330 54.208 53.050 -0.287 0.000 0.804 321 N CB -1.659 36.725 38.487 -0.172 0.000 1.135 321 N HN 0.800 nan 8.380 nan 0.000 0.565 322 I N 0.500 120.596 120.570 -0.789 0.000 2.498 322 I HA 0.390 4.566 4.170 0.010 0.000 0.290 322 I C -0.583 175.072 176.117 -0.771 0.000 1.032 322 I CA -0.771 60.170 61.300 -0.598 0.000 1.073 322 I CB 1.286 39.135 38.000 -0.253 0.000 1.251 322 I HN -0.137 nan 8.210 nan 0.000 0.426 323 Y N 3.798 124.122 120.300 0.041 0.000 2.605 323 Y HA 0.850 5.406 4.550 0.010 0.000 0.343 323 Y C -0.060 175.864 175.900 0.039 0.000 1.036 323 Y CA -1.159 56.962 58.100 0.036 0.000 1.065 323 Y CB 1.954 40.429 38.460 0.025 0.000 1.288 323 Y HN 0.546 nan 8.280 nan 0.000 0.481 324 A N 1.485 124.428 122.820 0.206 0.000 2.488 324 A HA 0.871 5.197 4.320 0.010 0.000 0.298 324 A C -1.577 176.082 177.584 0.124 0.000 1.044 324 A CA -0.582 51.535 52.037 0.133 0.000 0.693 324 A CB 0.990 20.043 19.000 0.087 0.000 1.272 324 A HN 0.746 nan 8.150 nan 0.000 0.402 325 I N -1.118 119.517 120.570 0.108 0.000 3.174 325 I HA 0.999 5.175 4.170 0.010 0.000 0.313 325 I C 0.581 176.754 176.117 0.092 0.000 1.155 325 I CA 0.006 61.366 61.300 0.099 0.000 0.977 325 I CB 1.430 39.486 38.000 0.093 0.000 1.248 325 I HN 2.192 nan 8.210 nan 0.000 0.453 326 G N 1.782 110.639 108.800 0.096 0.000 2.584 326 G HA2 -0.214 3.752 3.960 0.010 0.000 0.229 326 G HA3 -0.214 3.752 3.960 0.010 0.000 0.229 326 G C 0.059 175.015 174.900 0.094 0.000 1.320 326 G CA 0.464 45.621 45.100 0.095 0.000 0.891 326 G HN 0.835 nan 8.290 nan 0.000 0.573 327 D N -0.720 119.740 120.400 0.100 0.000 2.221 327 D HA -0.048 4.598 4.640 0.010 0.000 0.204 327 D C 2.448 178.803 176.300 0.093 0.000 0.982 327 D CA 1.349 55.412 54.000 0.105 0.000 0.857 327 D CB -0.182 40.694 40.800 0.126 0.000 0.934 327 D HN 0.501 nan 8.370 nan 0.000 0.475 328 V N 0.820 120.787 119.914 0.087 0.000 2.913 328 V HA -0.162 3.965 4.120 0.010 0.000 0.260 328 V C 2.029 178.158 176.094 0.060 0.000 1.098 328 V CA 2.158 64.503 62.300 0.075 0.000 1.121 328 V CB -0.526 31.340 31.823 0.072 0.000 0.714 328 V HN 0.392 nan 8.190 nan 0.000 0.487 329 T N -3.554 111.034 114.554 0.057 0.000 3.107 329 T HA 0.049 4.405 4.350 0.010 0.000 0.249 329 T C 1.067 175.780 174.700 0.022 0.000 1.096 329 T CA 0.605 62.728 62.100 0.038 0.000 1.012 329 T CB -0.818 68.073 68.868 0.037 0.000 0.977 329 T HN 0.596 nan 8.240 nan 0.000 0.527 330 N N 0.340 119.061 118.700 0.035 0.000 2.708 330 N HA -0.245 4.501 4.740 0.010 0.000 0.249 330 N C 0.876 176.389 175.510 0.004 0.000 1.097 330 N CA 0.493 53.562 53.050 0.031 0.000 0.710 330 N CB -0.442 38.060 38.487 0.026 0.000 1.032 330 N HN 0.540 nan 8.380 nan 0.000 0.551 331 R N -0.958 119.531 120.500 -0.019 0.000 1.963 331 R HA 0.331 4.677 4.340 0.010 0.000 0.193 331 R C 0.107 176.396 176.300 -0.018 0.000 1.437 331 R CA 0.981 57.029 56.100 -0.086 0.000 1.176 331 R CB 0.234 30.388 30.300 -0.243 0.000 0.864 331 R HN 0.025 nan 8.270 nan 0.000 0.495 332 V N 1.969 121.912 119.914 0.048 0.000 2.378 332 V HA 0.276 4.402 4.120 0.010 0.000 0.288 332 V C -0.315 175.839 176.094 0.100 0.000 1.016 332 V CA -0.329 62.024 62.300 0.089 0.000 0.840 332 V CB 1.656 33.565 31.823 0.143 0.000 0.994 332 V HN 0.380 nan 8.190 nan 0.000 0.431 333 M N 6.840 126.500 119.600 0.101 0.000 3.422 333 M HA 0.418 4.904 4.480 0.010 0.000 0.248 333 M C -1.038 175.332 176.300 0.117 0.000 1.433 333 M CA 0.446 55.819 55.300 0.123 0.000 1.592 333 M CB -0.403 32.291 32.600 0.156 0.000 1.078 333 M HN 0.432 nan 8.290 nan 0.000 0.578 334 L N -0.254 121.024 121.223 0.091 0.000 2.431 334 L HA 0.357 4.703 4.340 0.010 0.000 0.266 334 L C 1.176 178.087 176.870 0.069 0.000 0.978 334 L CA -0.486 54.393 54.840 0.064 0.000 0.822 334 L CB 2.343 44.421 42.059 0.031 0.000 1.310 334 L HN 0.277 nan 8.230 nan 0.000 0.409 335 T N 1.483 116.078 114.554 0.068 0.000 2.665 335 T HA -0.108 4.248 4.350 0.010 0.000 0.268 335 T C -1.092 173.636 174.700 0.046 0.000 1.035 335 T CA 1.893 64.029 62.100 0.061 0.000 1.151 335 T CB -0.534 68.368 68.868 0.057 0.000 0.862 335 T HN 0.478 nan 8.240 nan 0.000 0.438 336 P HA 0.018 nan 4.420 nan 0.000 0.218 336 P C 1.580 178.889 177.300 0.014 0.000 1.149 336 P CA 0.473 63.586 63.100 0.021 0.000 0.817 336 P CB -0.143 31.566 31.700 0.014 0.000 0.785 337 V N 0.269 120.196 119.914 0.022 0.000 2.343 337 V HA -0.247 3.879 4.120 0.010 0.000 0.247 337 V C 2.456 178.575 176.094 0.042 0.000 1.051 337 V CA 2.273 64.584 62.300 0.018 0.000 1.036 337 V CB -1.672 30.189 31.823 0.063 0.000 0.654 337 V HN 0.103 nan 8.190 nan 0.000 0.451 338 A N -0.228 122.629 122.820 0.062 0.000 1.902 338 A HA -0.155 4.171 4.320 0.010 0.000 0.217 338 A C 2.184 179.801 177.584 0.056 0.000 1.181 338 A CA 1.782 53.861 52.037 0.070 0.000 0.623 338 A CB -0.512 18.533 19.000 0.075 0.000 0.818 338 A HN 0.502 nan 8.150 nan 0.000 0.443 339 I N -0.115 120.482 120.570 0.045 0.000 2.179 339 I HA -0.265 3.911 4.170 0.010 0.000 0.242 339 I C 2.563 178.701 176.117 0.035 0.000 1.088 339 I CA 1.455 62.781 61.300 0.042 0.000 1.357 339 I CB -0.424 37.597 38.000 0.034 0.000 1.051 339 I HN 0.451 nan 8.210 nan 0.000 0.409 340 N N 1.117 119.826 118.700 0.014 0.000 2.084 340 N HA -0.218 4.528 4.740 0.010 0.000 0.190 340 N C 1.734 177.241 175.510 -0.006 0.000 1.030 340 N CA 1.674 54.720 53.050 -0.007 0.000 0.849 340 N CB -0.003 38.456 38.487 -0.048 0.000 1.012 340 N HN 0.416 nan 8.380 nan 0.000 0.423 341 E N 0.387 120.588 120.200 0.001 0.000 2.085 341 E HA -0.152 4.204 4.350 0.010 0.000 0.194 341 E C 2.026 178.646 176.600 0.033 0.000 0.994 341 E CA 1.186 57.599 56.400 0.022 0.000 0.801 341 E CB -0.164 29.577 29.700 0.068 0.000 0.743 341 E HN 0.443 nan 8.360 nan 0.000 0.453 342 A N 1.491 124.340 122.820 0.048 0.000 1.883 342 A HA -0.146 4.180 4.320 0.010 0.000 0.217 342 A C 2.388 180.009 177.584 0.061 0.000 1.186 342 A CA 1.842 53.915 52.037 0.059 0.000 0.624 342 A CB -0.642 18.404 19.000 0.078 0.000 0.822 342 A HN 0.303 nan 8.150 nan 0.000 0.444 343 A N -0.392 122.467 122.820 0.066 0.000 1.929 343 A HA 0.263 4.589 4.320 0.010 0.000 0.216 343 A C 2.492 180.113 177.584 0.062 0.000 1.176 343 A CA 1.810 53.897 52.037 0.083 0.000 0.628 343 A CB -0.957 18.091 19.000 0.079 0.000 0.816 343 A HN 1.022 nan 8.150 nan 0.000 0.444 344 A N -0.142 122.696 122.820 0.030 0.000 1.902 344 A HA -0.078 4.248 4.320 0.010 0.000 0.217 344 A C 2.161 179.742 177.584 -0.005 0.000 1.181 344 A CA 1.585 53.631 52.037 0.015 0.000 0.623 344 A CB -0.584 18.409 19.000 -0.012 0.000 0.818 344 A HN 0.506 nan 8.150 nan 0.000 0.443 345 L N 0.188 121.391 121.223 -0.032 0.000 2.017 345 L HA -0.116 4.230 4.340 0.010 0.000 0.208 345 L C 2.415 179.151 176.870 -0.223 0.000 1.073 345 L CA 2.160 56.924 54.840 -0.127 0.000 0.745 345 L CB -0.867 41.123 42.059 -0.115 0.000 0.894 345 L HN 0.258 nan 8.230 nan 0.000 0.432 346 V N 0.440 120.287 119.914 -0.112 0.000 2.490 346 V HA -0.257 3.870 4.120 0.010 0.000 0.250 346 V C 2.310 178.312 176.094 -0.152 0.000 1.061 346 V CA 1.774 64.020 62.300 -0.091 0.000 1.064 346 V CB -0.586 31.329 31.823 0.152 0.000 0.670 346 V HN 0.433 nan 8.190 nan 0.000 0.461 347 D N -0.171 120.213 120.400 -0.026 0.000 2.097 347 D HA -0.124 4.522 4.640 0.010 0.000 0.197 347 D C 2.314 178.541 176.300 -0.122 0.000 0.984 347 D CA 1.814 55.812 54.000 -0.003 0.000 0.826 347 D CB -0.448 40.411 40.800 0.099 0.000 0.973 347 D HN 0.356 nan 8.370 nan 0.000 0.460 348 T N 0.544 115.025 114.554 -0.121 0.000 2.684 348 T HA -0.105 4.251 4.350 0.010 0.000 0.267 348 T C 2.178 176.706 174.700 -0.286 0.000 1.036 348 T CA 0.964 62.981 62.100 -0.139 0.000 1.148 348 T CB -0.245 68.590 68.868 -0.056 0.000 0.863 348 T HN -0.032 nan 8.240 nan 0.000 0.436 349 V N -0.010 119.599 119.914 -0.509 0.000 2.331 349 V HA 0.033 4.159 4.120 0.010 0.000 0.242 349 V C 1.894 177.501 176.094 -0.812 0.000 1.034 349 V CA 1.432 63.268 62.300 -0.773 0.000 1.027 349 V CB -0.465 30.587 31.823 -1.286 0.000 0.667 349 V HN 0.384 nan 8.190 nan 0.000 0.457 350 F N 0.421 120.062 119.950 -0.515 0.000 2.714 350 F HA 0.445 4.978 4.527 0.011 0.000 0.294 350 F C 1.518 176.896 175.800 -0.703 0.000 1.120 350 F CA -0.068 57.553 58.000 -0.630 0.000 1.398 350 F CB -0.786 37.703 39.000 -0.851 0.000 1.120 350 F HN 0.150 nan 8.300 nan 0.000 0.589 351 G N -0.374 108.125 108.800 -0.503 0.000 2.535 351 G HA2 0.373 4.339 3.960 0.010 0.000 0.303 351 G HA3 0.373 4.339 3.960 0.010 0.000 0.303 351 G C 0.849 175.727 174.900 -0.037 0.000 1.237 351 G CA 0.188 45.206 45.100 -0.137 0.000 0.986 351 G HN 0.152 nan 8.290 nan 0.000 0.494 352 T N -2.632 111.953 114.554 0.052 0.000 3.043 352 T HA 0.113 4.469 4.350 0.010 0.000 0.263 352 T C 0.844 175.554 174.700 0.018 0.000 1.094 352 T CA 0.802 62.922 62.100 0.033 0.000 1.127 352 T CB 0.027 68.929 68.868 0.056 0.000 0.905 352 T HN 0.348 nan 8.240 nan 0.000 0.490 353 T N 3.702 118.274 114.554 0.031 0.000 2.786 353 T HA 0.505 4.861 4.350 0.010 0.000 0.283 353 T C -2.926 171.792 174.700 0.030 0.000 0.992 353 T CA -1.475 60.643 62.100 0.030 0.000 0.954 353 T CB 1.693 70.590 68.868 0.047 0.000 0.934 353 T HN -0.002 nan 8.240 nan 0.000 0.440 354 P HA 0.294 nan 4.420 nan 0.000 0.267 354 P C -0.321 177.094 177.300 0.192 0.000 1.205 354 P CA -0.292 62.850 63.100 0.071 0.000 0.765 354 P CB 0.608 32.283 31.700 -0.042 0.000 0.828 355 R N 2.518 123.150 120.500 0.220 0.000 2.686 355 R HA 0.492 4.838 4.340 0.010 0.000 0.283 355 R C -0.602 175.724 176.300 0.043 0.000 0.978 355 R CA -0.872 55.304 56.100 0.126 0.000 0.897 355 R CB 1.425 31.764 30.300 0.066 0.000 1.192 355 R HN 0.444 nan 8.270 nan 0.000 0.457 356 K N 0.864 121.182 120.400 -0.135 0.000 2.435 356 K HA 0.466 4.792 4.320 0.010 0.000 0.251 356 K C -1.076 175.414 176.600 -0.183 0.000 0.954 356 K CA -0.939 55.161 56.287 -0.312 0.000 0.820 356 K CB 2.080 34.156 32.500 -0.707 0.000 1.292 356 K HN 0.236 nan 8.250 nan 0.000 0.436 357 T N 1.346 115.796 114.554 -0.173 0.000 2.869 357 T HA 0.047 4.403 4.350 0.010 0.000 0.295 357 T C -0.719 173.821 174.700 -0.267 0.000 0.987 357 T CA -0.097 61.862 62.100 -0.235 0.000 1.109 357 T CB 0.696 69.365 68.868 -0.331 0.000 0.932 357 T HN 0.548 nan 8.240 nan 0.000 0.518 358 D N 0.730 120.990 120.400 -0.233 0.000 2.313 358 D HA 0.173 4.819 4.640 0.010 0.000 0.239 358 D C 0.351 176.503 176.300 -0.246 0.000 1.142 358 D CA -0.344 53.567 54.000 -0.147 0.000 0.847 358 D CB 0.656 41.409 40.800 -0.078 0.000 1.082 358 D HN 0.551 nan 8.370 nan 0.000 0.480 359 H N 0.706 119.760 119.070 -0.026 0.000 2.551 359 H HA 0.156 4.718 4.556 0.010 0.000 0.271 359 H C 0.575 175.896 175.328 -0.011 0.000 0.984 359 H CA 0.220 56.258 56.048 -0.017 0.000 1.164 359 H CB 0.361 30.114 29.762 -0.016 0.000 1.437 359 H HN 0.336 nan 8.280 nan 0.000 0.550 360 T N -1.422 113.173 114.554 0.069 0.000 2.874 360 T HA 0.291 4.647 4.350 0.010 0.000 0.281 360 T C 0.593 175.306 174.700 0.020 0.000 0.994 360 T CA -0.960 61.168 62.100 0.047 0.000 1.015 360 T CB 1.349 70.243 68.868 0.045 0.000 1.028 360 T HN 0.281 nan 8.240 nan 0.000 0.523 361 R N -1.040 119.471 120.500 0.018 0.000 3.627 361 R HA -0.099 4.247 4.340 0.010 0.000 0.281 361 R C -0.409 175.889 176.300 -0.004 0.000 1.140 361 R CA 0.506 56.610 56.100 0.006 0.000 0.761 361 R CB -2.643 27.660 30.300 0.005 0.000 1.181 361 R HN 0.551 nan 8.270 nan 0.000 0.472 362 V N 0.728 120.640 119.914 -0.003 0.000 2.488 362 V HA 0.525 4.651 4.120 0.010 0.000 0.277 362 V C 1.112 177.198 176.094 -0.012 0.000 1.046 362 V CA -0.034 62.260 62.300 -0.010 0.000 0.986 362 V CB 1.403 33.225 31.823 -0.003 0.000 0.989 362 V HN 0.397 nan 8.190 nan 0.000 0.475 363 A N 4.870 127.682 122.820 -0.013 0.000 2.316 363 A HA 0.827 5.153 4.320 0.010 0.000 0.284 363 A C 0.339 177.914 177.584 -0.015 0.000 1.115 363 A CA 0.091 52.120 52.037 -0.014 0.000 0.812 363 A CB 0.766 19.759 19.000 -0.012 0.000 1.064 363 A HN 1.177 nan 8.150 nan 0.000 0.489 364 S N -0.192 115.497 115.700 -0.018 0.000 2.656 364 S HA 0.882 5.358 4.470 0.010 0.000 0.273 364 S C -0.628 173.938 174.600 -0.057 0.000 1.168 364 S CA -0.129 58.052 58.200 -0.032 0.000 0.817 364 S CB 1.356 64.535 63.200 -0.035 0.000 1.146 364 S HN 2.284 nan 8.310 nan 0.000 0.475 365 A N 0.284 123.024 122.820 -0.133 0.000 2.515 365 A HA 0.837 5.163 4.320 0.010 0.000 0.296 365 A C -1.359 176.024 177.584 -0.335 0.000 1.094 365 A CA -0.826 51.033 52.037 -0.297 0.000 0.718 365 A CB 1.752 20.388 19.000 -0.607 0.000 1.307 365 A HN 1.236 nan 8.150 nan 0.000 0.408 366 V N 1.180 120.872 119.914 -0.370 0.000 2.409 366 V HA 0.335 4.461 4.120 0.010 0.000 0.291 366 V C -0.939 174.947 176.094 -0.346 0.000 1.020 366 V CA -0.075 62.067 62.300 -0.264 0.000 0.848 366 V CB 0.965 32.616 31.823 -0.285 0.000 0.990 366 V HN 0.737 nan 8.190 nan 0.000 0.430 367 F N 3.315 123.247 119.950 -0.029 0.000 2.733 367 F HA 0.211 4.745 4.527 0.011 0.000 0.344 367 F C 1.475 177.242 175.800 -0.055 0.000 1.179 367 F CA -0.212 57.762 58.000 -0.042 0.000 1.316 367 F CB -0.211 38.765 39.000 -0.040 0.000 1.577 367 F HN 0.544 nan 8.300 nan 0.000 0.591 368 S N -0.108 115.591 115.700 -0.002 0.000 2.641 368 S HA 0.575 5.052 4.470 0.010 0.000 0.261 368 S C -0.131 174.461 174.600 -0.013 0.000 1.257 368 S CA -0.729 57.461 58.200 -0.016 0.000 0.983 368 S CB 1.508 64.667 63.200 -0.068 0.000 0.990 368 S HN 0.252 nan 8.310 nan 0.000 0.572 369 I N 2.056 122.615 120.570 -0.018 0.000 2.405 369 I HA 0.336 4.512 4.170 0.010 0.000 0.280 369 I C -2.550 173.553 176.117 -0.023 0.000 1.027 369 I CA -2.166 59.120 61.300 -0.022 0.000 1.161 369 I CB 1.504 39.492 38.000 -0.020 0.000 1.300 369 I HN 0.412 nan 8.210 nan 0.000 0.463 370 P HA 0.302 nan 4.420 nan 0.000 0.276 370 P C -2.532 174.720 177.300 -0.080 0.000 1.244 370 P CA -1.309 61.756 63.100 -0.058 0.000 0.801 370 P CB 0.148 31.803 31.700 -0.076 0.000 1.006 371 P HA 0.338 nan 4.420 nan 0.000 0.278 371 P C -0.680 176.510 177.300 -0.184 0.000 1.266 371 P CA -0.136 62.876 63.100 -0.147 0.000 0.807 371 P CB 1.117 32.725 31.700 -0.154 0.000 1.094 372 I N -0.461 119.971 120.570 -0.229 0.000 2.569 372 I HA 0.534 4.710 4.170 0.010 0.000 0.296 372 I C 0.427 176.441 176.117 -0.171 0.000 1.028 372 I CA -0.638 60.552 61.300 -0.183 0.000 1.082 372 I CB 2.230 40.123 38.000 -0.179 0.000 1.264 372 I HN 0.386 nan 8.210 nan 0.000 0.429 373 G N 2.440 111.183 108.800 -0.094 0.000 2.590 373 G HA2 0.600 4.566 3.960 0.010 0.000 0.310 373 G HA3 0.600 4.566 3.960 0.010 0.000 0.310 373 G C -1.191 173.717 174.900 0.012 0.000 1.347 373 G CA -0.327 44.735 45.100 -0.063 0.000 0.963 373 G HN 0.456 nan 8.290 nan 0.000 0.494 374 T N -0.107 114.471 114.554 0.039 0.000 2.933 374 T HA 0.559 4.915 4.350 0.010 0.000 0.305 374 T C -1.355 173.346 174.700 0.001 0.000 1.092 374 T CA -0.455 61.689 62.100 0.073 0.000 1.008 374 T CB 1.435 70.448 68.868 0.242 0.000 1.102 374 T HN 0.924 nan 8.240 nan 0.000 0.469 375 C N 3.405 122.659 119.300 -0.077 0.000 2.783 375 C HA 0.915 5.381 4.460 0.010 0.000 0.312 375 C C 0.839 175.778 174.990 -0.085 0.000 1.182 375 C CA 1.137 60.120 59.018 -0.059 0.000 1.432 375 C CB 0.232 27.944 27.740 -0.047 0.000 1.933 375 C HN 1.643 nan 8.230 nan 0.000 0.473 376 G N 4.131 112.921 108.800 -0.016 0.000 2.642 376 G HA2 -0.061 3.906 3.960 0.010 0.000 0.231 376 G HA3 -0.061 3.906 3.960 0.010 0.000 0.231 376 G C -1.115 173.847 174.900 0.103 0.000 1.338 376 G CA -0.281 44.829 45.100 0.016 0.000 0.883 376 G HN 1.032 nan 8.290 nan 0.000 0.570 377 L N 0.834 122.120 121.223 0.104 0.000 2.426 377 L HA 0.506 4.852 4.340 0.010 0.000 0.271 377 L C 1.401 178.391 176.870 0.200 0.000 1.169 377 L CA 0.054 54.967 54.840 0.122 0.000 0.836 377 L CB 0.688 42.804 42.059 0.095 0.000 1.112 377 L HN 0.682 nan 8.230 nan 0.000 0.465 378 I N -0.289 120.305 120.570 0.040 0.000 2.612 378 I HA 0.270 4.446 4.170 0.010 0.000 0.295 378 I C 1.267 177.371 176.117 -0.021 0.000 1.011 378 I CA -0.582 60.656 61.300 -0.104 0.000 1.326 378 I CB 0.809 38.692 38.000 -0.194 0.000 1.427 378 I HN 0.855 nan 8.210 nan 0.000 0.537 379 E N 2.883 123.077 120.200 -0.011 0.000 2.118 379 E HA -0.269 4.087 4.350 0.010 0.000 0.195 379 E C 1.237 177.728 176.600 -0.181 0.000 0.992 379 E CA 1.816 58.200 56.400 -0.027 0.000 0.804 379 E CB -0.293 29.464 29.700 0.096 0.000 0.741 379 E HN 0.841 nan 8.360 nan 0.000 0.458 380 E N 0.934 121.037 120.200 -0.162 0.000 2.160 380 E HA -0.171 4.185 4.350 0.010 0.000 0.195 380 E C 2.239 178.766 176.600 -0.122 0.000 0.991 380 E CA 1.600 57.888 56.400 -0.186 0.000 0.810 380 E CB -0.129 29.506 29.700 -0.108 0.000 0.742 380 E HN 0.405 nan 8.360 nan 0.000 0.466 381 V N -1.344 118.534 119.914 -0.060 0.000 2.992 381 V HA 0.213 4.339 4.120 0.010 0.000 0.250 381 V C 1.913 178.023 176.094 0.027 0.000 1.090 381 V CA 1.103 63.391 62.300 -0.020 0.000 1.101 381 V CB 0.150 31.971 31.823 -0.003 0.000 0.743 381 V HN 0.201 nan 8.190 nan 0.000 0.468 382 A N 1.686 124.538 122.820 0.053 0.000 1.898 382 A HA -0.111 4.215 4.320 0.010 0.000 0.216 382 A C 2.514 180.217 177.584 0.198 0.000 1.181 382 A CA 2.188 54.336 52.037 0.185 0.000 0.620 382 A CB -1.022 18.052 19.000 0.123 0.000 0.819 382 A HN 0.994 nan 8.150 nan 0.000 0.442 383 S N -0.383 115.326 115.700 0.016 0.000 2.474 383 S HA -0.056 4.420 4.470 0.010 0.000 0.235 383 S C 1.551 176.159 174.600 0.012 0.000 0.997 383 S CA 1.261 59.456 58.200 -0.009 0.000 0.949 383 S CB -0.197 62.801 63.200 -0.337 0.000 0.766 383 S HN 0.591 nan 8.310 nan 0.000 0.517 384 K N 0.518 120.913 120.400 -0.008 0.000 2.356 384 K HA 0.229 4.555 4.320 0.010 0.000 0.195 384 K C 1.896 178.479 176.600 -0.028 0.000 1.037 384 K CA 0.123 56.400 56.287 -0.015 0.000 1.014 384 K CB 0.121 32.603 32.500 -0.030 0.000 0.815 384 K HN 0.371 nan 8.250 nan 0.000 0.507 385 R N -0.642 119.841 120.500 -0.029 0.000 2.282 385 R HA 0.129 4.475 4.340 0.010 0.000 0.195 385 R C -0.177 175.862 176.300 -0.435 0.000 0.909 385 R CA 0.253 56.223 56.100 -0.217 0.000 1.039 385 R CB 0.502 30.638 30.300 -0.274 0.000 1.015 385 R HN 0.007 nan 8.270 nan 0.000 0.513 386 Y N -0.237 120.082 120.300 0.031 0.000 2.462 386 Y HA 0.155 4.711 4.550 0.010 0.000 0.346 386 Y C 1.073 177.013 175.900 0.067 0.000 0.976 386 Y CA -0.969 57.162 58.100 0.051 0.000 1.044 386 Y CB 2.008 40.508 38.460 0.066 0.000 1.230 386 Y HN -0.176 nan 8.280 nan 0.000 0.455 387 E N 1.237 121.557 120.200 0.200 0.000 2.107 387 E HA -0.027 4.329 4.350 0.010 0.000 0.191 387 E C -0.493 176.224 176.600 0.194 0.000 0.982 387 E CA 0.736 57.229 56.400 0.155 0.000 0.809 387 E CB 0.491 30.256 29.700 0.109 0.000 0.756 387 E HN 0.312 nan 8.360 nan 0.000 0.459 388 V N 1.180 121.233 119.914 0.232 0.000 2.483 388 V HA 0.428 4.554 4.120 0.010 0.000 0.297 388 V C -1.215 175.051 176.094 0.286 0.000 1.027 388 V CA -0.733 61.720 62.300 0.255 0.000 0.855 388 V CB 1.764 33.729 31.823 0.236 0.000 0.995 388 V HN -0.065 nan 8.190 nan 0.000 0.424 389 V N 6.465 126.556 119.914 0.295 0.000 2.540 389 V HA 0.864 4.990 4.120 0.010 0.000 0.302 389 V C 0.327 176.509 176.094 0.147 0.000 1.035 389 V CA -0.094 62.344 62.300 0.231 0.000 0.873 389 V CB 1.838 33.824 31.823 0.272 0.000 0.992 389 V HN 1.117 nan 8.190 nan 0.000 0.428 390 A N 4.633 127.442 122.820 -0.017 0.000 2.317 390 A HA 0.854 5.180 4.320 0.010 0.000 0.327 390 A C -0.868 176.487 177.584 -0.381 0.000 1.178 390 A CA -0.511 51.280 52.037 -0.410 0.000 0.817 390 A CB 1.463 20.171 19.000 -0.487 0.000 1.189 390 A HN 0.659 nan 8.150 nan 0.000 0.489 391 V N 3.105 122.603 119.914 -0.694 0.000 2.409 391 V HA 0.353 4.479 4.120 0.010 0.000 0.291 391 V C -1.343 174.349 176.094 -0.670 0.000 1.020 391 V CA -0.342 61.622 62.300 -0.560 0.000 0.848 391 V CB 0.909 32.220 31.823 -0.853 0.000 0.990 391 V HN 0.757 nan 8.190 nan 0.000 0.430 392 Y N 5.402 125.529 120.300 -0.288 0.000 2.331 392 Y HA 0.733 5.289 4.550 0.010 0.000 0.338 392 Y C -0.181 175.657 175.900 -0.103 0.000 0.992 392 Y CA -0.841 57.148 58.100 -0.184 0.000 1.121 392 Y CB 1.698 40.096 38.460 -0.103 0.000 1.184 392 Y HN 0.537 nan 8.280 nan 0.000 0.469 393 L N 2.557 123.815 121.223 0.059 0.000 2.408 393 L HA 0.810 5.156 4.340 0.010 0.000 0.268 393 L C -0.839 176.116 176.870 0.141 0.000 0.986 393 L CA -0.325 54.572 54.840 0.094 0.000 0.820 393 L CB 2.298 44.396 42.059 0.065 0.000 1.303 393 L HN 0.498 nan 8.230 nan 0.000 0.411 394 S N 2.425 118.242 115.700 0.195 0.000 2.619 394 S HA 0.864 5.340 4.470 0.010 0.000 0.280 394 S C -1.329 173.467 174.600 0.327 0.000 1.150 394 S CA -0.080 58.276 58.200 0.260 0.000 0.978 394 S CB 0.969 64.340 63.200 0.286 0.000 1.041 394 S HN 0.988 nan 8.310 nan 0.000 0.485 395 S N 3.659 119.544 115.700 0.310 0.000 2.536 395 S HA 0.946 5.422 4.470 0.010 0.000 0.287 395 S C -0.913 173.886 174.600 0.331 0.000 1.101 395 S CA -0.778 57.558 58.200 0.228 0.000 0.950 395 S CB 1.161 64.421 63.200 0.099 0.000 1.056 395 S HN 1.058 nan 8.310 nan 0.000 0.481 396 F N -1.998 118.051 119.950 0.165 0.000 2.678 396 F HA 0.708 5.241 4.527 0.010 0.000 0.308 396 F C -0.905 174.982 175.800 0.146 0.000 1.118 396 F CA -1.029 57.050 58.000 0.133 0.000 0.959 396 F CB 0.745 39.814 39.000 0.115 0.000 1.305 396 F HN 0.442 nan 8.300 nan 0.000 0.443 397 T N 2.796 117.477 114.554 0.211 0.000 2.749 397 T HA 0.436 4.792 4.350 0.010 0.000 0.295 397 T C -2.655 172.201 174.700 0.259 0.000 0.936 397 T CA -1.097 61.086 62.100 0.138 0.000 1.060 397 T CB 0.812 69.753 68.868 0.121 0.000 0.904 397 T HN 0.325 nan 8.240 nan 0.000 0.500 398 P HA 0.038 nan 4.420 nan 0.000 0.266 398 P C 0.878 178.281 177.300 0.173 0.000 1.195 398 P CA -0.446 62.808 63.100 0.256 0.000 0.768 398 P CB 0.471 32.290 31.700 0.198 0.000 0.838 399 L N 4.108 125.410 121.223 0.131 0.000 2.079 399 L HA -0.160 4.186 4.340 0.010 0.000 0.210 399 L C 2.028 178.946 176.870 0.081 0.000 1.081 399 L CA 1.743 56.640 54.840 0.094 0.000 0.752 399 L CB -0.961 41.140 42.059 0.070 0.000 0.896 399 L HN 0.431 nan 8.230 nan 0.000 0.433 400 M N -1.586 118.048 119.600 0.057 0.000 2.144 400 M HA -0.280 4.206 4.480 0.010 0.000 0.260 400 M C 1.855 178.148 176.300 -0.011 0.000 1.067 400 M CA 1.882 57.220 55.300 0.063 0.000 1.095 400 M CB -0.416 32.112 32.600 -0.119 0.000 1.365 400 M HN 0.398 nan 8.290 nan 0.000 0.406 401 H N -0.130 119.007 119.070 0.113 0.000 2.544 401 H HA 0.083 4.645 4.556 0.010 0.000 0.269 401 H C 1.706 177.046 175.328 0.019 0.000 0.970 401 H CA 0.785 56.861 56.048 0.047 0.000 1.219 401 H CB 0.012 29.762 29.762 -0.020 0.000 1.421 401 H HN 0.486 nan 8.280 nan 0.000 0.555 402 K N 0.476 120.954 120.400 0.130 0.000 2.148 402 K HA -0.067 4.259 4.320 0.010 0.000 0.204 402 K C 2.011 178.627 176.600 0.026 0.000 1.050 402 K CA 1.313 57.645 56.287 0.074 0.000 0.942 402 K CB 0.273 32.812 32.500 0.065 0.000 0.724 402 K HN 0.136 nan 8.250 nan 0.000 0.446 403 V N -0.603 119.303 119.914 -0.013 0.000 3.431 403 V HA -0.013 4.113 4.120 0.010 0.000 0.253 403 V C 1.828 177.823 176.094 -0.165 0.000 1.184 403 V CA 1.220 63.432 62.300 -0.147 0.000 1.104 403 V CB 0.415 32.049 31.823 -0.316 0.000 0.799 403 V HN 0.250 nan 8.190 nan 0.000 0.462 404 S N 0.014 115.732 115.700 0.031 0.000 2.489 404 S HA 0.321 4.797 4.470 0.010 0.000 0.228 404 S C 1.850 176.531 174.600 0.134 0.000 0.995 404 S CA 1.160 59.463 58.200 0.171 0.000 0.934 404 S CB 0.253 63.681 63.200 0.381 0.000 0.771 404 S HN 1.755 nan 8.310 nan 0.000 0.522 405 G N 0.595 109.448 108.800 0.090 0.000 2.284 405 G HA2 -0.223 3.743 3.960 0.010 0.000 0.216 405 G HA3 -0.223 3.743 3.960 0.010 0.000 0.216 405 G C 0.421 175.357 174.900 0.061 0.000 1.009 405 G CA -0.020 45.127 45.100 0.078 0.000 0.625 405 G HN 0.656 nan 8.290 nan 0.000 0.501 406 S N 2.676 118.377 115.700 0.000 0.000 4.120 406 S HA 0.275 4.751 4.470 0.010 0.000 0.196 406 S C 1.584 175.934 174.600 -0.417 0.000 1.447 406 S CA 0.413 58.386 58.200 -0.378 0.000 0.939 406 S CB 0.460 63.326 63.200 -0.556 0.000 1.496 406 S HN 0.674 nan 8.310 nan 0.000 0.460 407 K N 1.200 121.523 120.400 -0.130 0.000 2.486 407 K HA -0.109 4.217 4.320 0.010 0.000 0.194 407 K C 0.985 177.569 176.600 -0.027 0.000 1.033 407 K CA 0.694 56.961 56.287 -0.034 0.000 1.004 407 K CB -0.626 31.905 32.500 0.052 0.000 0.798 407 K HN 0.744 nan 8.250 nan 0.000 0.495 408 Y N 1.011 121.299 120.300 -0.020 0.000 2.578 408 Y HA 0.247 4.803 4.550 0.010 0.000 0.297 408 Y C 0.342 176.197 175.900 -0.075 0.000 1.176 408 Y CA -0.496 57.581 58.100 -0.038 0.000 1.315 408 Y CB -0.156 38.280 38.460 -0.040 0.000 1.031 408 Y HN -0.193 nan 8.280 nan 0.000 0.524 409 K N 2.314 122.459 120.400 -0.424 0.000 2.307 409 K HA 0.155 4.481 4.320 0.010 0.000 0.240 409 K C -0.321 176.180 176.600 -0.166 0.000 1.214 409 K CA -0.079 55.989 56.287 -0.366 0.000 1.149 409 K CB -0.052 31.991 32.500 -0.762 0.000 1.668 409 K HN 0.163 nan 8.250 nan 0.000 0.314 410 T N 2.012 116.511 114.554 -0.092 0.000 2.888 410 T HA 0.034 4.390 4.350 0.010 0.000 0.301 410 T C -0.231 174.374 174.700 -0.159 0.000 1.001 410 T CA -0.025 62.020 62.100 -0.092 0.000 1.147 410 T CB 0.149 68.987 68.868 -0.049 0.000 0.931 410 T HN 0.205 nan 8.240 nan 0.000 0.541 411 F N 4.146 123.816 119.950 -0.466 0.000 2.404 411 F HA 0.519 5.051 4.527 0.010 0.000 0.345 411 F C -0.442 175.084 175.800 -0.456 0.000 1.110 411 F CA -0.608 57.059 58.000 -0.555 0.000 1.130 411 F CB 0.743 39.120 39.000 -1.039 0.000 1.129 411 F HN 0.218 nan 8.300 nan 0.000 0.500 412 V N 5.515 125.081 119.914 -0.579 0.000 2.487 412 V HA 0.760 4.886 4.120 0.010 0.000 0.298 412 V C -0.533 175.449 176.094 -0.187 0.000 1.028 412 V CA -0.746 61.421 62.300 -0.221 0.000 0.860 412 V CB 1.278 33.004 31.823 -0.160 0.000 0.991 412 V HN 0.955 nan 8.190 nan 0.000 0.427 413 A N 4.782 127.681 122.820 0.132 0.000 2.343 413 A HA 0.873 5.199 4.320 0.010 0.000 0.308 413 A C -0.675 177.017 177.584 0.180 0.000 1.092 413 A CA -0.719 51.448 52.037 0.217 0.000 0.751 413 A CB 1.384 20.653 19.000 0.449 0.000 1.203 413 A HN 0.754 nan 8.150 nan 0.000 0.452 414 K N 2.595 123.085 120.400 0.149 0.000 2.507 414 K HA 0.717 5.043 4.320 0.010 0.000 0.251 414 K C -1.718 174.954 176.600 0.120 0.000 0.943 414 K CA -0.355 56.023 56.287 0.151 0.000 0.794 414 K CB 1.330 33.937 32.500 0.178 0.000 1.188 414 K HN 0.681 nan 8.250 nan 0.000 0.428 415 I N 5.944 126.571 120.570 0.095 0.000 2.465 415 I HA 0.406 4.582 4.170 0.010 0.000 0.291 415 I C -0.524 175.634 176.117 0.069 0.000 1.014 415 I CA -1.224 60.070 61.300 -0.009 0.000 1.093 415 I CB 1.632 39.521 38.000 -0.185 0.000 1.267 415 I HN 0.567 nan 8.210 nan 0.000 0.431 416 I N 3.601 124.188 120.570 0.028 0.000 2.474 416 I HA 0.797 4.973 4.170 0.010 0.000 0.294 416 I C -0.083 176.025 176.117 -0.015 0.000 1.005 416 I CA 0.086 61.419 61.300 0.053 0.000 1.113 416 I CB 2.153 40.209 38.000 0.094 0.000 1.289 416 I HN 0.616 nan 8.210 nan 0.000 0.436 417 T N 1.322 115.885 114.554 0.016 0.000 2.916 417 T HA 0.458 4.815 4.350 0.010 0.000 0.292 417 T C -0.363 174.297 174.700 -0.065 0.000 1.064 417 T CA -0.859 61.215 62.100 -0.044 0.000 1.011 417 T CB 1.334 70.215 68.868 0.022 0.000 1.152 417 T HN 0.759 nan 8.240 nan 0.000 0.510 418 N N 0.377 118.975 118.700 -0.169 0.000 2.415 418 N HA 0.074 4.820 4.740 0.010 0.000 0.250 418 N C 0.630 176.172 175.510 0.054 0.000 1.127 418 N CA -0.059 52.884 53.050 -0.179 0.000 0.945 418 N CB 0.294 38.580 38.487 -0.334 0.000 1.196 418 N HN 0.843 nan 8.380 nan 0.000 0.499 419 H N 2.365 121.461 119.070 0.043 0.000 2.489 419 H HA 0.034 4.596 4.556 0.010 0.000 0.293 419 H C 1.147 176.527 175.328 0.086 0.000 1.066 419 H CA 1.547 57.657 56.048 0.103 0.000 1.305 419 H CB 0.392 30.265 29.762 0.184 0.000 1.386 419 H HN 0.521 nan 8.280 nan 0.000 0.551 420 S N -0.253 115.484 115.700 0.062 0.000 2.423 420 S HA -0.107 4.369 4.470 0.010 0.000 0.231 420 S C 1.044 175.628 174.600 -0.025 0.000 1.014 420 S CA 1.319 59.513 58.200 -0.010 0.000 0.965 420 S CB 0.050 63.282 63.200 0.053 0.000 0.785 420 S HN 0.820 nan 8.310 nan 0.000 0.495 421 D N -1.753 118.646 120.400 -0.001 0.000 2.525 421 D HA 0.257 4.903 4.640 0.010 0.000 0.231 421 D C 1.037 177.332 176.300 -0.010 0.000 1.216 421 D CA 0.572 54.568 54.000 -0.007 0.000 0.813 421 D CB -0.403 40.400 40.800 0.006 0.000 1.108 421 D HN 0.301 nan 8.370 nan 0.000 0.524 422 G N 0.441 109.246 108.800 0.008 0.000 2.179 422 G HA2 -0.285 3.681 3.960 0.010 0.000 0.260 422 G HA3 -0.285 3.681 3.960 0.010 0.000 0.260 422 G C 0.401 175.263 174.900 -0.064 0.000 0.977 422 G CA 0.439 45.543 45.100 0.006 0.000 0.641 422 G HN 0.430 nan 8.290 nan 0.000 0.533 423 T N 1.317 115.828 114.554 -0.071 0.000 2.867 423 T HA 0.380 4.736 4.350 0.010 0.000 0.297 423 T C 0.837 175.445 174.700 -0.153 0.000 0.989 423 T CA 0.044 62.083 62.100 -0.102 0.000 1.159 423 T CB 1.919 70.740 68.868 -0.079 0.000 0.928 423 T HN 0.434 nan 8.240 nan 0.000 0.538 424 V N 5.629 125.426 119.914 -0.196 0.000 2.470 424 V HA 0.055 4.181 4.120 0.010 0.000 0.276 424 V C 0.865 176.860 176.094 -0.165 0.000 1.040 424 V CA -0.095 62.054 62.300 -0.252 0.000 1.008 424 V CB 0.907 32.470 31.823 -0.433 0.000 0.990 424 V HN 0.713 nan 8.190 nan 0.000 0.477 425 L N 4.271 125.400 121.223 -0.157 0.000 2.470 425 L HA 0.524 4.871 4.340 0.010 0.000 0.219 425 L C 1.003 177.836 176.870 -0.062 0.000 1.071 425 L CA 1.007 55.778 54.840 -0.116 0.000 0.850 425 L CB -0.117 41.840 42.059 -0.171 0.000 1.040 425 L HN 0.806 nan 8.230 nan 0.000 0.475 426 G N -1.490 107.259 108.800 -0.085 0.000 2.732 426 G HA2 0.559 4.526 3.960 0.010 0.000 0.296 426 G HA3 0.559 4.526 3.960 0.010 0.000 0.296 426 G C -2.090 172.622 174.900 -0.313 0.000 1.448 426 G CA -0.343 44.670 45.100 -0.145 0.000 0.911 426 G HN -0.282 nan 8.290 nan 0.000 0.528 427 V N 2.542 122.135 119.914 -0.535 0.000 2.638 427 V HA 0.608 4.734 4.120 0.010 0.000 0.306 427 V C -1.117 174.591 176.094 -0.644 0.000 1.052 427 V CA -0.903 61.159 62.300 -0.397 0.000 0.885 427 V CB 1.890 33.660 31.823 -0.088 0.000 0.999 427 V HN 0.813 nan 8.190 nan 0.000 0.424 428 H N 5.408 124.507 119.070 0.048 0.000 2.689 428 H HA 0.675 5.237 4.556 0.010 0.000 0.346 428 H C -1.170 174.159 175.328 0.002 0.000 1.037 428 H CA -0.496 55.573 56.048 0.035 0.000 1.234 428 H CB 2.265 32.055 29.762 0.046 0.000 1.572 428 H HN 0.438 nan 8.280 nan 0.000 0.524 429 L N 3.521 124.759 121.223 0.027 0.000 2.408 429 L HA 0.408 4.754 4.340 0.010 0.000 0.268 429 L C -0.865 175.855 176.870 -0.249 0.000 0.986 429 L CA -0.986 53.774 54.840 -0.134 0.000 0.820 429 L CB 2.658 44.673 42.059 -0.073 0.000 1.303 429 L HN 0.231 nan 8.230 nan 0.000 0.411 430 L N 2.247 123.188 121.223 -0.470 0.000 2.362 430 L HA 1.031 5.377 4.340 0.010 0.000 0.275 430 L C -0.142 176.320 176.870 -0.679 0.000 0.998 430 L CA 0.302 54.893 54.840 -0.416 0.000 0.820 430 L CB 1.697 43.585 42.059 -0.285 0.000 1.270 430 L HN 0.746 nan 8.230 nan 0.000 0.415 431 G N 2.702 111.274 108.800 -0.380 0.000 2.359 431 G HA2 0.080 4.046 3.960 0.010 0.000 0.314 431 G HA3 0.080 4.046 3.960 0.010 0.000 0.314 431 G C -1.793 173.158 174.900 0.086 0.000 1.364 431 G CA -0.964 44.039 45.100 -0.162 0.000 0.978 431 G HN 0.589 nan 8.290 nan 0.000 0.615 432 D N 1.178 121.701 120.400 0.205 0.000 2.533 432 D HA 0.192 4.839 4.640 0.010 0.000 0.236 432 D C 1.126 177.544 176.300 0.195 0.000 1.137 432 D CA 0.966 55.069 54.000 0.172 0.000 0.867 432 D CB 0.386 41.299 40.800 0.187 0.000 1.170 432 D HN 0.543 nan 8.370 nan 0.000 0.474 433 N N 0.851 119.623 118.700 0.120 0.000 2.863 433 N HA -0.265 4.481 4.740 0.010 0.000 0.245 433 N C 1.061 176.635 175.510 0.107 0.000 1.001 433 N CA 0.946 54.059 53.050 0.104 0.000 0.901 433 N CB -1.235 37.307 38.487 0.093 0.000 1.124 433 N HN 0.539 nan 8.380 nan 0.000 0.582 434 A N 0.511 123.395 122.820 0.107 0.000 1.986 434 A HA -0.080 4.246 4.320 0.010 0.000 0.220 434 A C -0.187 177.391 177.584 -0.011 0.000 1.171 434 A CA 1.954 54.033 52.037 0.069 0.000 0.640 434 A CB -1.091 17.886 19.000 -0.038 0.000 0.811 434 A HN 0.342 nan 8.150 nan 0.000 0.451 435 P HA -0.152 nan 4.420 nan 0.000 0.216 435 P C 1.240 178.538 177.300 -0.002 0.000 1.150 435 P CA 1.234 64.271 63.100 -0.105 0.000 0.837 435 P CB 0.017 31.587 31.700 -0.217 0.000 0.786 436 E N -0.752 119.469 120.200 0.034 0.000 2.112 436 E HA -0.043 4.313 4.350 0.010 0.000 0.190 436 E C 2.122 178.739 176.600 0.029 0.000 0.979 436 E CA 0.822 57.245 56.400 0.039 0.000 0.814 436 E CB -0.613 29.114 29.700 0.045 0.000 0.762 436 E HN 0.340 nan 8.360 nan 0.000 0.460 437 I N 0.600 121.197 120.570 0.044 0.000 2.252 437 I HA -0.214 3.962 4.170 0.010 0.000 0.245 437 I C 2.370 178.504 176.117 0.029 0.000 1.102 437 I CA 0.532 61.861 61.300 0.048 0.000 1.385 437 I CB -0.107 37.959 38.000 0.110 0.000 1.064 437 I HN 0.014 nan 8.210 nan 0.000 0.414 438 I N 0.785 121.369 120.570 0.024 0.000 2.756 438 I HA -0.258 3.918 4.170 0.010 0.000 0.262 438 I C 2.386 178.503 176.117 -0.001 0.000 1.225 438 I CA 1.249 62.555 61.300 0.010 0.000 1.472 438 I CB -0.280 37.718 38.000 -0.004 0.000 1.094 438 I HN 0.191 nan 8.210 nan 0.000 0.454 439 Q N 0.538 120.337 119.800 -0.001 0.000 2.084 439 Q HA -0.118 4.228 4.340 0.010 0.000 0.202 439 Q C 2.222 178.212 176.000 -0.016 0.000 0.978 439 Q CA 2.173 57.973 55.803 -0.005 0.000 0.844 439 Q CB -0.930 27.808 28.738 0.000 0.000 0.898 439 Q HN 0.476 nan 8.270 nan 0.000 0.426 440 G N 0.355 109.139 108.800 -0.026 0.000 2.422 440 G HA2 -0.153 3.813 3.960 0.010 0.000 0.218 440 G HA3 -0.153 3.813 3.960 0.010 0.000 0.218 440 G C 1.246 176.109 174.900 -0.061 0.000 1.140 440 G CA 0.760 45.831 45.100 -0.048 0.000 0.775 440 G HN 0.360 nan 8.290 nan 0.000 0.545 441 I N 2.002 122.544 120.570 -0.047 0.000 2.315 441 I HA -0.057 4.119 4.170 0.010 0.000 0.248 441 I C 2.990 179.115 176.117 0.013 0.000 1.117 441 I CA 1.096 62.385 61.300 -0.018 0.000 1.404 441 I CB -1.542 36.477 38.000 0.031 0.000 1.071 441 I HN 0.212 nan 8.210 nan 0.000 0.419 442 G N 1.441 110.241 108.800 -0.001 0.000 2.440 442 G HA2 -0.218 3.748 3.960 0.010 0.000 0.218 442 G HA3 -0.218 3.748 3.960 0.010 0.000 0.218 442 G C 1.793 176.691 174.900 -0.002 0.000 1.154 442 G CA 0.633 45.733 45.100 -0.001 0.000 0.767 442 G HN 0.385 nan 8.290 nan 0.000 0.552 443 I N 0.307 120.870 120.570 -0.013 0.000 2.315 443 I HA -0.172 4.004 4.170 0.010 0.000 0.248 443 I C 2.754 178.866 176.117 -0.008 0.000 1.117 443 I CA 0.487 61.777 61.300 -0.015 0.000 1.404 443 I CB -0.396 37.588 38.000 -0.026 0.000 1.071 443 I HN 0.175 nan 8.210 nan 0.000 0.419 444 C N 0.727 120.022 119.300 -0.008 0.000 2.429 444 C HA -0.111 4.355 4.460 0.010 0.000 0.277 444 C C 2.734 177.763 174.990 0.064 0.000 1.262 444 C CA 0.526 59.558 59.018 0.022 0.000 1.733 444 C CB -0.902 26.849 27.740 0.019 0.000 2.010 444 C HN 0.459 nan 8.230 nan 0.000 0.483 445 L N 0.417 121.677 121.223 0.061 0.000 2.093 445 L HA -0.103 4.243 4.340 0.010 0.000 0.208 445 L C 2.668 179.550 176.870 0.020 0.000 1.085 445 L CA 1.358 56.222 54.840 0.041 0.000 0.755 445 L CB -0.901 41.172 42.059 0.023 0.000 0.904 445 L HN 0.360 nan 8.230 nan 0.000 0.435 446 K N 0.546 120.953 120.400 0.012 0.000 2.209 446 K HA -0.078 4.248 4.320 0.010 0.000 0.204 446 K C 1.908 178.512 176.600 0.007 0.000 1.048 446 K CA 0.956 57.246 56.287 0.005 0.000 0.940 446 K CB -0.067 32.432 32.500 -0.003 0.000 0.729 446 K HN 0.357 nan 8.250 nan 0.000 0.451 447 L N 0.854 122.083 121.223 0.010 0.000 2.599 447 L HA 0.006 4.352 4.340 0.010 0.000 0.230 447 L C -0.197 176.681 176.870 0.013 0.000 1.141 447 L CA 0.009 54.855 54.840 0.009 0.000 0.877 447 L CB -0.334 41.728 42.059 0.005 0.000 1.009 447 L HN 0.228 nan 8.230 nan 0.000 0.447 448 N N 0.440 119.150 118.700 0.017 0.000 2.756 448 N HA -0.146 4.600 4.740 0.010 0.000 0.248 448 N C 0.206 175.722 175.510 0.011 0.000 1.062 448 N CA 0.766 53.822 53.050 0.011 0.000 0.696 448 N CB -0.924 37.568 38.487 0.008 0.000 0.946 448 N HN 0.361 nan 8.380 nan 0.000 0.548 449 A N 0.427 123.271 122.820 0.039 0.000 2.425 449 A HA 0.355 4.681 4.320 0.010 0.000 0.242 449 A C 0.774 178.354 177.584 -0.006 0.000 1.077 449 A CA 0.278 52.356 52.037 0.068 0.000 0.781 449 A CB 0.772 19.910 19.000 0.231 0.000 1.020 449 A HN 0.279 nan 8.150 nan 0.000 0.494 450 K N 0.792 121.170 120.400 -0.037 0.000 2.185 450 K HA 0.368 4.694 4.320 0.010 0.000 0.240 450 K C 0.751 177.205 176.600 -0.245 0.000 0.983 450 K CA -0.820 55.386 56.287 -0.133 0.000 0.873 450 K CB 1.463 33.899 32.500 -0.106 0.000 1.118 450 K HN 0.521 nan 8.250 nan 0.000 0.441 451 I N 1.750 122.101 120.570 -0.365 0.000 2.335 451 I HA -0.299 3.877 4.170 0.010 0.000 0.251 451 I C 1.951 177.644 176.117 -0.707 0.000 1.129 451 I CA 1.839 62.817 61.300 -0.536 0.000 1.402 451 I CB -0.199 37.523 38.000 -0.463 0.000 1.069 451 I HN 0.733 nan 8.210 nan 0.000 0.424 452 S N -0.570 114.707 115.700 -0.704 0.000 2.402 452 S HA -0.152 4.324 4.470 0.010 0.000 0.229 452 S C 1.719 175.971 174.600 -0.579 0.000 1.021 452 S CA 1.138 58.694 58.200 -1.073 0.000 0.974 452 S CB -0.666 62.276 63.200 -0.431 0.000 0.800 452 S HN 0.487 nan 8.310 nan 0.000 0.484 453 D N 0.727 120.983 120.400 -0.241 0.000 2.219 453 D HA 0.043 4.689 4.640 0.010 0.000 0.205 453 D C 1.325 177.638 176.300 0.021 0.000 0.970 453 D CA 0.733 54.693 54.000 -0.065 0.000 0.851 453 D CB -0.275 40.534 40.800 0.015 0.000 0.943 453 D HN 0.374 nan 8.370 nan 0.000 0.488 454 F N 0.800 120.591 119.950 -0.265 0.000 2.074 454 F HA -0.123 4.410 4.527 0.010 0.000 0.293 454 F C 2.235 177.973 175.800 -0.104 0.000 1.116 454 F CA 0.598 58.498 58.000 -0.167 0.000 1.212 454 F CB -1.322 37.579 39.000 -0.165 0.000 0.998 454 F HN 0.043 nan 8.300 nan 0.000 0.471 455 Y N -1.311 119.064 120.300 0.125 0.000 2.583 455 Y HA 0.138 4.695 4.550 0.010 0.000 0.293 455 Y C 1.251 177.165 175.900 0.024 0.000 1.157 455 Y CA 0.120 58.250 58.100 0.049 0.000 1.315 455 Y CB -1.745 36.727 38.460 0.020 0.000 1.021 455 Y HN -0.029 nan 8.280 nan 0.000 0.536 456 N N -0.015 118.769 118.700 0.138 0.000 2.398 456 N HA 0.020 4.766 4.740 0.010 0.000 0.188 456 N C -0.257 175.277 175.510 0.040 0.000 1.122 456 N CA 0.419 53.532 53.050 0.105 0.000 0.866 456 N CB 0.033 38.548 38.487 0.046 0.000 0.970 456 N HN 0.241 nan 8.380 nan 0.000 0.462 457 T N 1.197 115.760 114.554 0.016 0.000 2.856 457 T HA 0.371 4.727 4.350 0.010 0.000 0.292 457 T C 0.796 175.493 174.700 -0.006 0.000 0.980 457 T CA -0.342 61.746 62.100 -0.020 0.000 1.091 457 T CB 1.304 70.127 68.868 -0.074 0.000 0.936 457 T HN -0.055 nan 8.240 nan 0.000 0.503 458 I N 2.375 122.937 120.570 -0.013 0.000 2.474 458 I HA 0.336 4.512 4.170 0.010 0.000 0.287 458 I C 1.334 177.439 176.117 -0.020 0.000 1.048 458 I CA -0.215 61.078 61.300 -0.012 0.000 1.383 458 I CB 0.753 38.745 38.000 -0.012 0.000 1.412 458 I HN 0.649 nan 8.210 nan 0.000 0.531 459 G N 5.007 113.797 108.800 -0.016 0.000 2.572 459 G HA2 0.427 4.393 3.960 0.010 0.000 0.261 459 G HA3 0.427 4.393 3.960 0.010 0.000 0.261 459 G C -0.530 174.373 174.900 0.004 0.000 1.197 459 G CA -0.421 44.672 45.100 -0.013 0.000 0.870 459 G HN 0.380 nan 8.290 nan 0.000 0.548 460 V N 1.719 121.637 119.914 0.005 0.000 2.364 460 V HA 0.226 4.352 4.120 0.010 0.000 0.272 460 V C -0.177 175.950 176.094 0.055 0.000 1.036 460 V CA -0.510 61.799 62.300 0.014 0.000 0.880 460 V CB 0.624 32.438 31.823 -0.014 0.000 0.991 460 V HN 0.802 nan 8.190 nan 0.000 0.460 461 H N 6.378 125.422 119.070 -0.044 0.000 2.457 461 H HA 0.697 5.259 4.556 0.010 0.000 0.335 461 H C -2.437 172.868 175.328 -0.039 0.000 1.115 461 H CA -1.981 54.039 56.048 -0.047 0.000 1.219 461 H CB 1.885 31.621 29.762 -0.044 0.000 1.471 461 H HN 0.504 nan 8.280 nan 0.000 0.491 462 P HA 0.282 nan 4.420 nan 0.000 0.297 462 P C -1.217 175.970 177.300 -0.189 0.000 1.342 462 P CA -0.661 62.143 63.100 -0.493 0.000 0.801 462 P CB 1.209 32.564 31.700 -0.576 0.000 0.920 463 T N -1.904 112.587 114.554 -0.106 0.000 2.887 463 T HA 0.393 4.749 4.350 0.010 0.000 0.292 463 T C 0.859 175.493 174.700 -0.111 0.000 1.087 463 T CA -0.535 61.510 62.100 -0.091 0.000 1.009 463 T CB 1.288 70.115 68.868 -0.068 0.000 1.203 463 T HN -0.044 nan 8.240 nan 0.000 0.518 464 S N 0.127 115.731 115.700 -0.160 0.000 2.377 464 S HA 0.096 4.572 4.470 0.010 0.000 0.223 464 S C 2.450 176.904 174.600 -0.242 0.000 1.030 464 S CA 0.863 58.872 58.200 -0.320 0.000 0.970 464 S CB -0.844 61.921 63.200 -0.724 0.000 0.830 464 S HN 0.906 nan 8.310 nan 0.000 0.473 465 A N 2.206 124.954 122.820 -0.121 0.000 2.024 465 A HA -0.196 4.130 4.320 0.010 0.000 0.220 465 A C 1.938 179.511 177.584 -0.018 0.000 1.164 465 A CA 1.690 53.713 52.037 -0.022 0.000 0.643 465 A CB -0.660 18.333 19.000 -0.011 0.000 0.806 465 A HN 0.771 nan 8.150 nan 0.000 0.451 466 E N -0.350 119.825 120.200 -0.042 0.000 2.338 466 E HA -0.220 4.136 4.350 0.010 0.000 0.197 466 E C 1.548 178.132 176.600 -0.027 0.000 1.007 466 E CA 1.172 57.554 56.400 -0.029 0.000 0.849 466 E CB -0.228 29.462 29.700 -0.016 0.000 0.774 466 E HN 0.533 nan 8.360 nan 0.000 0.506 467 E N 1.444 121.616 120.200 -0.047 0.000 2.160 467 E HA -0.127 4.229 4.350 0.010 0.000 0.195 467 E C 1.868 178.520 176.600 0.088 0.000 0.991 467 E CA 0.956 57.340 56.400 -0.028 0.000 0.810 467 E CB -0.246 29.449 29.700 -0.008 0.000 0.742 467 E HN 0.423 nan 8.360 nan 0.000 0.466 468 L N -0.693 120.607 121.223 0.128 0.000 2.353 468 L HA -0.160 4.186 4.340 0.010 0.000 0.220 468 L C 1.611 178.599 176.870 0.196 0.000 1.133 468 L CA 0.525 55.481 54.840 0.194 0.000 0.798 468 L CB -0.112 42.060 42.059 0.189 0.000 0.922 468 L HN 0.280 nan 8.230 nan 0.000 0.445 469 C N -1.514 117.847 119.300 0.102 0.000 2.791 469 C HA 0.120 4.586 4.460 0.010 0.000 0.270 469 C C 2.097 177.155 174.990 0.114 0.000 1.257 469 C CA -0.083 58.999 59.018 0.105 0.000 1.699 469 C CB -0.635 27.123 27.740 0.029 0.000 1.904 469 C HN 0.376 nan 8.230 nan 0.000 0.603 470 S N 0.102 115.852 115.700 0.083 0.000 2.554 470 S HA 0.284 4.761 4.470 0.010 0.000 0.226 470 S C 0.397 175.032 174.600 0.058 0.000 0.980 470 S CA 0.044 58.270 58.200 0.043 0.000 0.939 470 S CB -0.083 63.109 63.200 -0.013 0.000 0.832 470 S HN 0.559 nan 8.310 nan 0.000 0.486 471 M N 2.082 121.747 119.600 0.108 0.000 2.206 471 M HA 0.345 4.831 4.480 0.010 0.000 0.353 471 M C 0.779 177.162 176.300 0.138 0.000 1.242 471 M CA -0.102 55.272 55.300 0.124 0.000 1.179 471 M CB 0.672 33.338 32.600 0.110 0.000 1.374 471 M HN 0.077 nan 8.290 nan 0.000 0.427 472 R N -0.076 120.460 120.500 0.061 0.000 2.254 472 R HA 0.162 4.508 4.340 0.010 0.000 0.193 472 R C 0.014 176.419 176.300 0.175 0.000 0.929 472 R CA 0.601 56.626 56.100 -0.125 0.000 1.038 472 R CB 0.695 30.736 30.300 -0.432 0.000 1.009 472 R HN 0.414 nan 8.270 nan 0.000 0.512 473 T N 2.471 117.150 114.554 0.210 0.000 2.812 473 T HA 0.342 4.698 4.350 0.010 0.000 0.282 473 T C -2.653 171.919 174.700 -0.212 0.000 0.990 473 T CA -1.656 60.481 62.100 0.062 0.000 0.960 473 T CB 2.311 71.180 68.868 0.001 0.000 0.948 473 T HN -0.173 nan 8.240 nan 0.000 0.438 474 P HA 0.171 nan 4.420 nan 0.000 0.267 474 P C 0.362 177.266 177.300 -0.661 0.000 1.200 474 P CA -0.020 62.379 63.100 -1.169 0.000 0.772 474 P CB 0.549 31.388 31.700 -1.436 0.000 0.855 475 S N 1.169 116.505 115.700 -0.606 0.000 2.388 475 S HA 0.039 4.515 4.470 0.010 0.000 0.223 475 S C 0.374 174.840 174.600 -0.223 0.000 1.034 475 S CA 1.002 59.023 58.200 -0.297 0.000 0.963 475 S CB -0.562 62.531 63.200 -0.177 0.000 0.827 475 S HN 0.697 nan 8.310 nan 0.000 0.481 476 Y N -2.106 117.900 120.300 -0.491 0.000 2.853 476 Y HA 0.744 5.300 4.550 0.010 0.000 0.326 476 Y C -1.548 173.931 175.900 -0.701 0.000 1.384 476 Y CA -2.193 55.654 58.100 -0.422 0.000 1.077 476 Y CB 0.547 38.844 38.460 -0.271 0.000 1.395 476 Y HN -0.073 nan 8.280 nan 0.000 0.451 477 Y N -1.173 119.075 120.300 -0.086 0.000 2.644 477 Y HA 0.641 5.197 4.550 0.010 0.000 0.338 477 Y C -1.693 174.039 175.900 -0.281 0.000 1.119 477 Y CA -1.597 56.391 58.100 -0.187 0.000 1.060 477 Y CB 1.902 40.269 38.460 -0.154 0.000 1.294 477 Y HN 0.548 nan 8.280 nan 0.000 0.472 478 Y N 0.605 121.062 120.300 0.262 0.000 2.332 478 Y HA 0.597 5.154 4.550 0.010 0.000 0.326 478 Y C -0.853 175.140 175.900 0.155 0.000 0.978 478 Y CA -1.115 57.095 58.100 0.184 0.000 1.205 478 Y CB 1.650 40.202 38.460 0.154 0.000 1.131 478 Y HN 0.239 nan 8.280 nan 0.000 0.462 479 V N 4.885 124.942 119.914 0.238 0.000 2.384 479 V HA 0.275 4.402 4.120 0.010 0.000 0.287 479 V C 0.028 176.214 176.094 0.153 0.000 1.020 479 V CA -1.520 60.880 62.300 0.166 0.000 0.850 479 V CB 1.446 33.322 31.823 0.089 0.000 0.987 479 V HN 0.671 nan 8.190 nan 0.000 0.436 480 K N 4.097 124.579 120.400 0.136 0.000 3.078 480 K HA -0.275 4.051 4.320 0.010 0.000 0.261 480 K C 1.215 177.880 176.600 0.109 0.000 0.947 480 K CA 0.934 57.282 56.287 0.101 0.000 0.702 480 K CB -1.514 31.027 32.500 0.069 0.000 1.318 480 K HN 1.636 nan 8.250 nan 0.000 0.473 481 G N -0.167 108.726 108.800 0.155 0.000 2.225 481 G HA2 -0.341 3.625 3.960 0.010 0.000 0.254 481 G HA3 -0.341 3.625 3.960 0.010 0.000 0.254 481 G C -0.149 174.900 174.900 0.249 0.000 0.988 481 G CA 0.674 45.859 45.100 0.142 0.000 0.625 481 G HN 0.606 nan 8.290 nan 0.000 0.527 482 E N 0.551 120.890 120.200 0.231 0.000 2.179 482 E HA 0.564 4.920 4.350 0.010 0.000 0.275 482 E C -0.171 176.526 176.600 0.162 0.000 0.945 482 E CA -1.030 55.484 56.400 0.191 0.000 0.792 482 E CB 1.833 31.589 29.700 0.094 0.000 1.125 482 E HN 0.244 nan 8.360 nan 0.000 0.397 483 K N 4.388 124.823 120.400 0.058 0.000 2.412 483 K HA 0.101 4.427 4.320 0.010 0.000 0.284 483 K C -0.538 176.007 176.600 -0.092 0.000 1.046 483 K CA 0.340 56.505 56.287 -0.203 0.000 0.999 483 K CB 0.423 32.739 32.500 -0.305 0.000 0.941 483 K HN 0.551 nan 8.250 nan 0.000 0.474 484 M N 3.139 122.716 119.600 -0.038 0.000 2.619 484 M HA 0.352 4.838 4.480 0.010 0.000 0.297 484 M C -0.869 175.498 176.300 0.112 0.000 1.229 484 M CA -0.803 54.506 55.300 0.015 0.000 0.860 484 M CB 2.430 35.031 32.600 0.001 0.000 1.741 484 M HN 0.557 nan 8.290 nan 0.000 0.462 485 E N 0.613 120.863 120.200 0.084 0.000 2.369 485 E HA 0.450 4.807 4.350 0.010 0.000 0.270 485 E C -1.473 175.172 176.600 0.075 0.000 0.909 485 E CA -1.054 55.435 56.400 0.148 0.000 0.775 485 E CB 3.057 32.806 29.700 0.081 0.000 1.270 485 E HN 0.364 nan 8.360 nan 0.000 0.445 486 K N 2.551 123.020 120.400 0.115 0.000 2.298 486 K HA 0.204 4.530 4.320 0.010 0.000 0.280 486 K C -1.844 174.776 176.600 0.032 0.000 1.032 486 K CA -1.078 55.235 56.287 0.043 0.000 0.958 486 K CB 0.377 32.930 32.500 0.090 0.000 0.978 486 K HN 0.310 nan 8.250 nan 0.000 0.472 487 P HA 0.000 nan 4.420 nan 0.000 0.216 487 P CA 0.000 63.105 63.100 0.009 0.000 0.800 487 P CB 0.000 31.700 31.700 0.000 0.000 0.726