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 2y3p_1_B DATA FIRST_RESID 13 DATA SEQUENCE IEEELKSSYL DYAMSVIVGR ALPDVRDGLK PVHRRVLYAM NVLGNDWNKA DATA SEQUENCE YKKSARVVGD VIGKYHPHGD SAVYDTIVRM AQPFSLRYML VDGQGNFGSI DATA SEQUENCE DGDSAAAMRY TEIRLAKIAH ELMADLEKET VDFVDNYDGT EKIPDVMPTK DATA SEQUENCE IPNLLVNGSS GIAVGMATNI PPHNLTEVIN GCLAYIDDED ISIEGLMEHI DATA SEQUENCE PGPDFPTAAI INGRRGIEEA YRTGRGKVYI RARAEVEVDA KTGRETIIVH DATA SEQUENCE EIPYQVNKAR LIEKIAELVK EKRVEGISAL RDESDKDGMR IVIEVKRDAV DATA SEQUENCE GEVVLNNLYS QTQLQVSFGI NMVALHHGQP KIMNLKDIIA AFVRHRREVV DATA SEQUENCE TRRTIFELRK ARDRAHILEA LAVALANIDP IIELIRHAPT PAEAKTALVA DATA SEQUENCE NPWQLGNVAA MLEXXXXDAA RPEWLEPEFG VRDGLYYLTE QQAQAILDLR DATA SEQUENCE LQKLTGLEHE KLLDEYKELL DQIAELLRIL GSADRLMEVI REELELVREQ DATA SEQUENCE FGDKRRTEIT 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.094 176.117 -0.038 0.000 1.063 13 I CA 0.000 61.242 61.300 -0.096 0.000 1.566 13 I CB 0.000 37.731 38.000 -0.448 0.000 1.214 14 E N 1.275 121.433 120.200 -0.070 0.000 2.012 14 E HA -0.119 4.199 4.350 -0.053 0.000 0.197 14 E C 2.279 178.869 176.600 -0.017 0.000 1.007 14 E CA 3.622 60.000 56.400 -0.037 0.000 0.816 14 E CB -1.532 28.140 29.700 -0.047 0.000 0.762 14 E HN 2.125 nan 8.360 nan 0.000 0.451 15 E N 0.038 120.227 120.200 -0.019 0.000 2.063 15 E HA -0.269 4.049 4.350 -0.053 0.000 0.221 15 E C 2.380 178.978 176.600 -0.004 0.000 1.052 15 E CA 3.564 59.957 56.400 -0.012 0.000 0.891 15 E CB -1.665 28.028 29.700 -0.012 0.000 0.792 15 E HN 1.077 nan 8.360 nan 0.000 0.482 16 E N -0.161 120.042 120.200 0.004 0.000 2.396 16 E HA 0.151 4.469 4.350 -0.053 0.000 0.200 16 E C 1.976 178.588 176.600 0.020 0.000 1.023 16 E CA 1.310 57.718 56.400 0.014 0.000 0.857 16 E CB -0.522 29.191 29.700 0.023 0.000 0.775 16 E HN 0.549 nan 8.360 nan 0.000 0.525 17 L N -1.334 119.902 121.223 0.023 0.000 2.640 17 L HA 0.194 4.503 4.340 -0.053 0.000 0.230 17 L C 2.651 179.519 176.870 -0.003 0.000 1.123 17 L CA 0.633 55.488 54.840 0.026 0.000 0.900 17 L CB 0.487 42.582 42.059 0.060 0.000 1.146 17 L HN 0.307 nan 8.230 nan 0.000 0.484 18 K N 0.263 120.654 120.400 -0.016 0.000 2.699 18 K HA 0.031 4.319 4.320 -0.053 0.000 0.205 18 K C 1.237 177.797 176.600 -0.066 0.000 1.008 18 K CA 1.027 57.291 56.287 -0.037 0.000 1.100 18 K CB -0.848 31.634 32.500 -0.029 0.000 0.878 18 K HN 0.510 nan 8.250 nan 0.000 0.496 19 S N -3.284 112.373 115.700 -0.072 0.000 2.800 19 S HA 0.286 4.724 4.470 -0.053 0.000 0.266 19 S C 0.333 174.862 174.600 -0.118 0.000 1.029 19 S CA 0.006 58.144 58.200 -0.102 0.000 1.302 19 S CB 0.036 63.204 63.200 -0.055 0.000 1.212 19 S HN 0.183 nan 8.310 nan 0.000 0.683 20 S N 0.703 116.354 115.700 -0.082 0.000 2.646 20 S HA 0.562 5.001 4.470 -0.053 0.000 0.276 20 S C 0.056 174.559 174.600 -0.161 0.000 1.222 20 S CA -0.485 57.691 58.200 -0.040 0.000 1.014 20 S CB 0.309 63.535 63.200 0.042 0.000 0.991 20 S HN 0.377 nan 8.310 nan 0.000 0.533 21 Y N 0.815 121.124 120.300 0.016 0.000 2.680 21 Y HA 0.168 4.686 4.550 -0.054 0.000 0.303 21 Y C 0.559 176.468 175.900 0.014 0.000 1.166 21 Y CA 0.271 58.379 58.100 0.014 0.000 1.344 21 Y CB -0.280 38.187 38.460 0.010 0.000 1.002 21 Y HN 0.225 nan 8.280 nan 0.000 0.537 22 L N 1.857 123.140 121.223 0.100 0.000 2.275 22 L HA 0.214 4.522 4.340 -0.053 0.000 0.288 22 L C -0.101 176.798 176.870 0.048 0.000 1.046 22 L CA -0.727 54.155 54.840 0.069 0.000 0.805 22 L CB 0.933 43.026 42.059 0.057 0.000 1.193 22 L HN 0.203 nan 8.230 nan 0.000 0.426 23 D N 1.361 121.790 120.400 0.048 0.000 2.539 23 D HA -0.012 4.596 4.640 -0.053 0.000 0.276 23 D C 0.774 177.125 176.300 0.085 0.000 1.206 23 D CA -0.336 53.704 54.000 0.067 0.000 1.081 23 D CB 0.406 41.244 40.800 0.064 0.000 1.142 23 D HN 0.404 nan 8.370 nan 0.000 0.595 24 Y N 0.118 120.422 120.300 0.007 0.000 2.163 24 Y HA -0.006 4.512 4.550 -0.053 0.000 0.288 24 Y C 2.380 178.285 175.900 0.008 0.000 1.136 24 Y CA 2.436 60.540 58.100 0.007 0.000 1.147 24 Y CB -0.813 37.651 38.460 0.006 0.000 0.987 24 Y HN 0.428 nan 8.280 nan 0.000 0.509 25 A N 0.409 123.131 122.820 -0.163 0.000 1.902 25 A HA -0.225 4.063 4.320 -0.053 0.000 0.217 25 A C 2.364 179.824 177.584 -0.208 0.000 1.181 25 A CA 2.061 53.955 52.037 -0.237 0.000 0.623 25 A CB -0.902 18.054 19.000 -0.075 0.000 0.818 25 A HN 0.596 nan 8.150 nan 0.000 0.443 26 M N 0.377 119.912 119.600 -0.108 0.000 2.106 26 M HA -0.196 4.252 4.480 -0.053 0.000 0.259 26 M C 2.468 178.710 176.300 -0.097 0.000 1.068 26 M CA 2.041 57.297 55.300 -0.073 0.000 1.100 26 M CB -0.273 32.316 32.600 -0.018 0.000 1.351 26 M HN 0.670 nan 8.290 nan 0.000 0.404 27 S N -0.828 114.796 115.700 -0.128 0.000 2.436 27 S HA -0.041 4.397 4.470 -0.053 0.000 0.228 27 S C 1.740 176.243 174.600 -0.162 0.000 1.014 27 S CA 0.816 58.953 58.200 -0.105 0.000 0.950 27 S CB -0.744 62.431 63.200 -0.042 0.000 0.784 27 S HN 0.280 nan 8.310 nan 0.000 0.504 28 V N 2.672 122.401 119.914 -0.309 0.000 2.261 28 V HA -0.148 3.940 4.120 -0.053 0.000 0.246 28 V C 2.592 178.593 176.094 -0.154 0.000 1.047 28 V CA 1.659 63.798 62.300 -0.269 0.000 1.015 28 V CB -0.743 30.857 31.823 -0.373 0.000 0.642 28 V HN 0.453 nan 8.190 nan 0.000 0.446 29 I N 0.084 120.570 120.570 -0.140 0.000 2.163 29 I HA -0.204 3.934 4.170 -0.053 0.000 0.243 29 I C 2.517 178.593 176.117 -0.068 0.000 1.085 29 I CA 1.546 62.791 61.300 -0.091 0.000 1.347 29 I CB -1.437 36.519 38.000 -0.074 0.000 1.044 29 I HN 0.168 nan 8.210 nan 0.000 0.408 30 V N 1.451 121.328 119.914 -0.061 0.000 2.287 30 V HA -0.236 3.852 4.120 -0.053 0.000 0.248 30 V C 2.696 178.767 176.094 -0.038 0.000 1.053 30 V CA 2.200 64.477 62.300 -0.038 0.000 1.027 30 V CB -1.591 30.218 31.823 -0.024 0.000 0.646 30 V HN 0.541 nan 8.190 nan 0.000 0.447 31 G N 0.413 109.186 108.800 -0.046 0.000 2.422 31 G HA2 -0.254 3.674 3.960 -0.053 0.000 0.218 31 G HA3 -0.254 3.674 3.960 -0.053 0.000 0.218 31 G C 1.645 176.519 174.900 -0.043 0.000 1.140 31 G CA 0.904 45.982 45.100 -0.036 0.000 0.775 31 G HN 0.641 nan 8.290 nan 0.000 0.545 32 R N -0.462 120.006 120.500 -0.054 0.000 2.173 32 R HA 0.506 4.814 4.340 -0.053 0.000 0.208 32 R C 2.228 178.487 176.300 -0.068 0.000 1.035 32 R CA 1.207 57.272 56.100 -0.058 0.000 1.004 32 R CB -0.161 30.105 30.300 -0.056 0.000 0.917 32 R HN 0.130 nan 8.270 nan 0.000 0.462 33 A N 0.999 123.787 122.820 -0.054 0.000 2.197 33 A HA 0.374 4.662 4.320 -0.053 0.000 0.210 33 A C 0.613 178.181 177.584 -0.027 0.000 1.180 33 A CA -0.218 51.792 52.037 -0.044 0.000 0.846 33 A CB 0.315 19.293 19.000 -0.036 0.000 0.884 33 A HN 0.173 nan 8.150 nan 0.000 0.487 34 L N 1.564 122.773 121.223 -0.023 0.000 2.325 34 L HA 0.407 4.715 4.340 -0.053 0.000 0.278 34 L C -2.452 174.417 176.870 -0.002 0.000 1.023 34 L CA -2.371 52.466 54.840 -0.004 0.000 0.811 34 L CB 1.990 44.047 42.059 -0.002 0.000 1.249 34 L HN 0.043 nan 8.230 nan 0.000 0.431 35 P HA 0.049 nan 4.420 nan 0.000 0.278 35 P C -1.111 176.191 177.300 0.003 0.000 1.238 35 P CA -0.445 62.671 63.100 0.027 0.000 0.794 35 P CB 1.107 32.841 31.700 0.056 0.000 0.955 36 D N 1.615 122.008 120.400 -0.012 0.000 2.425 36 D HA -0.051 4.557 4.640 -0.053 0.000 0.247 36 D C 1.213 177.488 176.300 -0.042 0.000 1.147 36 D CA -0.040 53.938 54.000 -0.037 0.000 0.879 36 D CB 1.408 42.168 40.800 -0.067 0.000 1.179 36 D HN -0.017 nan 8.370 nan 0.000 0.456 37 V N 5.998 125.888 119.914 -0.039 0.000 2.594 37 V HA -0.232 3.856 4.120 -0.053 0.000 0.253 37 V C 2.292 178.354 176.094 -0.053 0.000 1.069 37 V CA 1.866 64.143 62.300 -0.038 0.000 1.082 37 V CB -0.325 31.484 31.823 -0.023 0.000 0.680 37 V HN 0.606 nan 8.190 nan 0.000 0.469 38 R N 0.851 121.285 120.500 -0.111 0.000 2.127 38 R HA 0.006 4.314 4.340 -0.053 0.000 0.217 38 R C 1.429 177.663 176.300 -0.110 0.000 1.074 38 R CA 1.401 57.408 56.100 -0.155 0.000 0.991 38 R CB -0.511 29.523 30.300 -0.443 0.000 0.895 38 R HN 0.693 nan 8.270 nan 0.000 0.450 39 D N -0.814 119.511 120.400 -0.125 0.000 2.469 39 D HA 0.090 4.698 4.640 -0.053 0.000 0.213 39 D C 1.081 177.359 176.300 -0.036 0.000 1.135 39 D CA 0.397 54.363 54.000 -0.057 0.000 0.834 39 D CB 0.300 41.058 40.800 -0.070 0.000 1.009 39 D HN 0.287 nan 8.370 nan 0.000 0.507 40 G N 0.891 109.672 108.800 -0.032 0.000 2.187 40 G HA2 -0.277 3.651 3.960 -0.053 0.000 0.261 40 G HA3 -0.277 3.651 3.960 -0.053 0.000 0.261 40 G C 0.024 174.955 174.900 0.051 0.000 1.000 40 G CA 0.822 45.920 45.100 -0.002 0.000 0.718 40 G HN 0.432 nan 8.290 nan 0.000 0.519 41 L N -0.982 120.281 121.223 0.066 0.000 2.352 41 L HA 0.653 4.961 4.340 -0.053 0.000 0.269 41 L C 0.704 177.656 176.870 0.135 0.000 1.034 41 L CA -1.030 53.934 54.840 0.207 0.000 0.806 41 L CB 1.276 43.415 42.059 0.133 0.000 1.244 41 L HN 0.017 nan 8.230 nan 0.000 0.447 42 K N 1.179 121.619 120.400 0.067 0.000 2.185 42 K HA 0.386 4.674 4.320 -0.053 0.000 0.240 42 K C -1.967 174.503 176.600 -0.216 0.000 0.983 42 K CA -1.673 54.493 56.287 -0.202 0.000 0.873 42 K CB 1.378 33.621 32.500 -0.429 0.000 1.118 42 K HN 0.133 nan 8.250 nan 0.000 0.441 43 P HA -0.206 nan 4.420 nan 0.000 0.215 43 P C 1.519 178.780 177.300 -0.065 0.000 1.157 43 P CA 0.730 63.794 63.100 -0.060 0.000 0.868 43 P CB 0.197 31.898 31.700 0.001 0.000 0.788 44 V N -0.277 119.558 119.914 -0.131 0.000 2.250 44 V HA -0.368 3.720 4.120 -0.053 0.000 0.250 44 V C 2.123 178.172 176.094 -0.075 0.000 1.060 44 V CA 2.292 64.488 62.300 -0.174 0.000 1.030 44 V CB -1.225 30.444 31.823 -0.257 0.000 0.643 44 V HN 0.239 nan 8.190 nan 0.000 0.445 45 H N -0.645 118.402 119.070 -0.039 0.000 2.267 45 H HA -0.295 4.230 4.556 -0.052 0.000 0.291 45 H C 2.540 177.855 175.328 -0.021 0.000 1.094 45 H CA 2.180 58.211 56.048 -0.028 0.000 1.227 45 H CB -0.225 29.522 29.762 -0.024 0.000 1.351 45 H HN 0.280 nan 8.280 nan 0.000 0.483 46 R N 0.795 121.355 120.500 0.101 0.000 2.105 46 R HA -0.086 4.222 4.340 -0.053 0.000 0.239 46 R C 2.432 178.745 176.300 0.023 0.000 1.135 46 R CA 1.293 57.412 56.100 0.031 0.000 0.967 46 R CB 0.082 30.361 30.300 -0.034 0.000 0.861 46 R HN 0.319 nan 8.270 nan 0.000 0.442 47 R N -0.729 119.780 120.500 0.016 0.000 2.090 47 R HA -0.053 4.255 4.340 -0.053 0.000 0.228 47 R C 2.218 178.560 176.300 0.070 0.000 1.110 47 R CA 1.356 57.461 56.100 0.008 0.000 0.973 47 R CB -0.312 30.045 30.300 0.095 0.000 0.869 47 R HN 0.108 nan 8.270 nan 0.000 0.440 48 V N 1.856 121.819 119.914 0.082 0.000 2.270 48 V HA -0.216 3.873 4.120 -0.053 0.000 0.245 48 V C 2.396 178.541 176.094 0.086 0.000 1.043 48 V CA 1.633 63.994 62.300 0.101 0.000 1.014 48 V CB -0.409 31.466 31.823 0.086 0.000 0.645 48 V HN 0.243 nan 8.190 nan 0.000 0.447 49 L N -1.327 119.939 121.223 0.071 0.000 2.046 49 L HA -0.225 4.083 4.340 -0.053 0.000 0.208 49 L C 2.503 179.416 176.870 0.072 0.000 1.077 49 L CA 2.008 56.878 54.840 0.050 0.000 0.747 49 L CB -0.713 41.365 42.059 0.032 0.000 0.896 49 L HN 0.413 nan 8.230 nan 0.000 0.432 50 Y N 0.800 121.066 120.300 -0.056 0.000 2.163 50 Y HA -0.237 4.280 4.550 -0.055 0.000 0.288 50 Y C 2.490 178.380 175.900 -0.016 0.000 1.136 50 Y CA 1.066 59.120 58.100 -0.076 0.000 1.147 50 Y CB -0.426 37.918 38.460 -0.192 0.000 0.987 50 Y HN 0.095 nan 8.280 nan 0.000 0.509 51 A N 0.092 122.881 122.820 -0.052 0.000 1.978 51 A HA -0.235 4.053 4.320 -0.053 0.000 0.220 51 A C 2.330 179.917 177.584 0.005 0.000 1.170 51 A CA 2.075 54.157 52.037 0.075 0.000 0.636 51 A CB -0.789 18.402 19.000 0.319 0.000 0.810 51 A HN 0.607 nan 8.150 nan 0.000 0.448 52 M N -0.857 118.746 119.600 0.006 0.000 2.156 52 M HA -0.113 4.336 4.480 -0.053 0.000 0.264 52 M C 2.261 178.549 176.300 -0.020 0.000 1.067 52 M CA 1.438 56.745 55.300 0.012 0.000 1.131 52 M CB -0.341 32.273 32.600 0.024 0.000 1.368 52 M HN 0.610 nan 8.290 nan 0.000 0.416 53 N N 0.567 119.232 118.700 -0.059 0.000 2.084 53 N HA -0.141 4.567 4.740 -0.053 0.000 0.190 53 N C 1.474 176.929 175.510 -0.091 0.000 1.030 53 N CA 1.573 54.598 53.050 -0.041 0.000 0.849 53 N CB -0.048 38.431 38.487 -0.013 0.000 1.012 53 N HN 0.137 nan 8.380 nan 0.000 0.423 54 V N 1.604 121.369 119.914 -0.247 0.000 2.469 54 V HA -0.184 3.904 4.120 -0.053 0.000 0.251 54 V C 2.405 178.463 176.094 -0.061 0.000 1.064 54 V CA 1.127 63.313 62.300 -0.190 0.000 1.066 54 V CB -0.402 31.253 31.823 -0.279 0.000 0.667 54 V HN 0.301 nan 8.190 nan 0.000 0.461 55 L N 0.135 121.339 121.223 -0.031 0.000 2.478 55 L HA 0.194 4.502 4.340 -0.053 0.000 0.223 55 L C 1.764 178.641 176.870 0.011 0.000 1.140 55 L CA 0.941 55.782 54.840 0.003 0.000 0.842 55 L CB -0.401 41.671 42.059 0.022 0.000 0.953 55 L HN 0.555 nan 8.230 nan 0.000 0.452 56 G N 0.263 109.074 108.800 0.018 0.000 2.160 56 G HA2 -0.371 3.557 3.960 -0.053 0.000 0.251 56 G HA3 -0.371 3.557 3.960 -0.053 0.000 0.251 56 G C 0.335 175.261 174.900 0.044 0.000 1.008 56 G CA 0.347 45.469 45.100 0.037 0.000 0.724 56 G HN 0.562 nan 8.290 nan 0.000 0.514 57 N N 0.946 119.676 118.700 0.050 0.000 3.059 57 N HA 0.101 4.809 4.740 -0.053 0.000 0.321 57 N C -0.319 175.241 175.510 0.083 0.000 1.224 57 N CA -0.198 52.882 53.050 0.049 0.000 1.197 57 N CB 0.003 38.522 38.487 0.054 0.000 1.453 57 N HN 0.358 nan 8.380 nan 0.000 0.544 58 D N 0.299 120.753 120.400 0.090 0.000 2.348 58 D HA -0.022 4.586 4.640 -0.053 0.000 0.249 58 D C 1.489 177.858 176.300 0.116 0.000 1.110 58 D CA -0.540 53.605 54.000 0.242 0.000 0.967 58 D CB 0.373 41.232 40.800 0.098 0.000 1.139 58 D HN 0.442 nan 8.370 nan 0.000 0.466 59 W N 1.666 123.158 121.300 0.319 0.000 2.374 59 W HA -0.139 4.498 4.660 -0.040 0.000 0.288 59 W C 0.494 177.006 176.519 -0.011 0.000 1.218 59 W CA 0.730 58.154 57.345 0.133 0.000 1.245 59 W CB -0.713 28.876 29.460 0.215 0.000 1.126 59 W HN 0.241 nan 8.180 nan 0.000 0.545 60 N N 0.701 118.625 118.700 -1.294 0.000 2.321 60 N HA 0.175 4.883 4.740 -0.053 0.000 0.242 60 N C -0.718 174.387 175.510 -0.675 0.000 1.141 60 N CA -0.077 52.138 53.050 -1.393 0.000 0.864 60 N CB 0.061 37.222 38.487 -2.210 0.000 1.100 60 N HN 0.065 nan 8.380 nan 0.000 0.510 61 K N -0.049 120.085 120.400 -0.443 0.000 2.395 61 K HA 0.751 5.040 4.320 -0.053 0.000 0.245 61 K C -0.784 175.677 176.600 -0.232 0.000 1.017 61 K CA -0.785 55.340 56.287 -0.271 0.000 0.852 61 K CB 2.186 34.572 32.500 -0.189 0.000 1.311 61 K HN 0.140 nan 8.250 nan 0.000 0.452 62 A N 1.237 123.971 122.820 -0.143 0.000 2.520 62 A HA 0.134 4.422 4.320 -0.053 0.000 0.235 62 A C -0.792 176.750 177.584 -0.070 0.000 1.065 62 A CA 0.287 52.267 52.037 -0.095 0.000 0.764 62 A CB -0.348 18.647 19.000 -0.008 0.000 1.002 62 A HN 0.567 nan 8.150 nan 0.000 0.502 63 Y N 1.249 121.567 120.300 0.030 0.000 2.702 63 Y HA 0.129 4.647 4.550 -0.054 0.000 0.336 63 Y C 1.036 176.969 175.900 0.055 0.000 1.235 63 Y CA 1.258 59.392 58.100 0.056 0.000 1.492 63 Y CB 0.500 39.007 38.460 0.078 0.000 1.308 63 Y HN 0.589 nan 8.280 nan 0.000 0.589 64 K N 2.481 123.018 120.400 0.228 0.000 2.166 64 K HA 0.331 4.619 4.320 -0.053 0.000 0.245 64 K C -0.498 176.203 176.600 0.168 0.000 0.967 64 K CA -1.291 55.088 56.287 0.154 0.000 0.863 64 K CB 0.951 33.517 32.500 0.109 0.000 1.107 64 K HN 0.304 nan 8.250 nan 0.000 0.436 65 K N 1.149 121.616 120.400 0.113 0.000 2.451 65 K HA 0.025 4.313 4.320 -0.053 0.000 0.280 65 K C 0.706 177.361 176.600 0.091 0.000 1.020 65 K CA 0.413 56.752 56.287 0.086 0.000 1.008 65 K CB 0.912 33.430 32.500 0.031 0.000 0.917 65 K HN 0.610 nan 8.250 nan 0.000 0.478 66 S N 2.405 118.172 115.700 0.113 0.000 2.365 66 S HA -0.271 4.167 4.470 -0.053 0.000 0.225 66 S C 1.933 176.554 174.600 0.034 0.000 1.039 66 S CA 1.632 59.918 58.200 0.144 0.000 1.033 66 S CB -0.213 63.136 63.200 0.248 0.000 0.887 66 S HN 0.759 nan 8.310 nan 0.000 0.447 67 A N 1.980 124.756 122.820 -0.074 0.000 1.915 67 A HA -0.296 3.992 4.320 -0.053 0.000 0.220 67 A C 2.085 179.654 177.584 -0.025 0.000 1.198 67 A CA 2.397 54.375 52.037 -0.098 0.000 0.647 67 A CB -0.743 18.176 19.000 -0.135 0.000 0.825 67 A HN 0.386 nan 8.150 nan 0.000 0.456 68 R N -0.471 120.031 120.500 0.004 0.000 2.096 68 R HA -0.114 4.194 4.340 -0.053 0.000 0.240 68 R C 1.881 178.210 176.300 0.048 0.000 1.139 68 R CA 2.133 58.248 56.100 0.025 0.000 0.952 68 R CB -0.930 29.390 30.300 0.034 0.000 0.854 68 R HN 0.314 nan 8.270 nan 0.000 0.436 69 V N -0.554 119.405 119.914 0.075 0.000 2.358 69 V HA -0.182 3.906 4.120 -0.053 0.000 0.246 69 V C 2.290 178.447 176.094 0.104 0.000 1.047 69 V CA 1.603 63.963 62.300 0.100 0.000 1.035 69 V CB -0.343 31.556 31.823 0.126 0.000 0.658 69 V HN 0.170 nan 8.190 nan 0.000 0.452 70 V N 1.189 121.155 119.914 0.087 0.000 2.287 70 V HA -0.232 3.856 4.120 -0.053 0.000 0.248 70 V C 2.648 178.783 176.094 0.068 0.000 1.053 70 V CA 2.362 64.712 62.300 0.082 0.000 1.027 70 V CB -1.409 30.432 31.823 0.030 0.000 0.646 70 V HN 0.617 nan 8.190 nan 0.000 0.447 71 G N -0.943 107.878 108.800 0.036 0.000 2.432 71 G HA2 -0.256 3.672 3.960 -0.053 0.000 0.219 71 G HA3 -0.256 3.672 3.960 -0.053 0.000 0.219 71 G C 1.237 176.158 174.900 0.035 0.000 1.135 71 G CA 1.019 46.135 45.100 0.026 0.000 0.767 71 G HN 0.506 nan 8.290 nan 0.000 0.550 72 D N -0.146 120.283 120.400 0.049 0.000 2.117 72 D HA -0.064 4.545 4.640 -0.053 0.000 0.198 72 D C 2.754 179.097 176.300 0.072 0.000 0.982 72 D CA 0.494 54.519 54.000 0.041 0.000 0.828 72 D CB -0.174 40.673 40.800 0.078 0.000 0.967 72 D HN 0.149 nan 8.370 nan 0.000 0.464 73 V N 0.611 120.622 119.914 0.163 0.000 2.295 73 V HA -0.193 3.895 4.120 -0.053 0.000 0.246 73 V C 2.425 178.653 176.094 0.223 0.000 1.049 73 V CA 1.139 63.604 62.300 0.276 0.000 1.024 73 V CB -0.297 31.672 31.823 0.243 0.000 0.648 73 V HN 0.245 nan 8.190 nan 0.000 0.447 74 I N 0.390 121.050 120.570 0.150 0.000 2.361 74 I HA -0.154 3.984 4.170 -0.053 0.000 0.251 74 I C 2.355 178.509 176.117 0.062 0.000 1.133 74 I CA 1.554 62.921 61.300 0.112 0.000 1.413 74 I CB -0.531 37.513 38.000 0.074 0.000 1.073 74 I HN 0.423 nan 8.210 nan 0.000 0.424 75 G N 0.315 109.142 108.800 0.045 0.000 2.426 75 G HA2 -0.106 3.822 3.960 -0.053 0.000 0.214 75 G HA3 -0.106 3.822 3.960 -0.053 0.000 0.214 75 G C 1.690 176.635 174.900 0.076 0.000 1.156 75 G CA 0.213 45.340 45.100 0.045 0.000 0.802 75 G HN 0.302 nan 8.290 nan 0.000 0.534 76 K N -1.294 119.035 120.400 -0.118 0.000 2.365 76 K HA 0.239 4.527 4.320 -0.053 0.000 0.195 76 K C 1.342 177.820 176.600 -0.203 0.000 1.079 76 K CA 0.321 56.388 56.287 -0.368 0.000 0.979 76 K CB 0.366 32.279 32.500 -0.979 0.000 0.929 76 K HN 0.367 nan 8.250 nan 0.000 0.523 77 Y N -1.446 119.061 120.300 0.346 0.000 2.512 77 Y HA 0.229 4.748 4.550 -0.051 0.000 0.268 77 Y C 0.248 176.376 175.900 0.380 0.000 1.102 77 Y CA -0.255 58.057 58.100 0.353 0.000 1.261 77 Y CB 0.545 39.181 38.460 0.293 0.000 1.250 77 Y HN -0.005 nan 8.280 nan 0.000 0.506 78 H N 1.550 120.785 119.070 0.276 0.000 2.562 78 H HA 0.310 4.834 4.556 -0.052 0.000 0.230 78 H C -2.713 172.590 175.328 -0.041 0.000 1.415 78 H CA -1.989 54.162 56.048 0.172 0.000 1.454 78 H CB 1.173 31.076 29.762 0.235 0.000 1.716 78 H HN -0.187 nan 8.280 nan 0.000 0.538 79 P HA 0.064 nan 4.420 nan 0.000 0.237 79 P C -0.798 176.050 177.300 -0.752 0.000 1.723 79 P CA 0.222 62.927 63.100 -0.658 0.000 0.882 79 P CB -0.324 30.661 31.700 -1.191 0.000 1.810 80 H N -1.333 117.631 119.070 -0.178 0.000 2.622 80 H HA 0.267 4.792 4.556 -0.053 0.000 0.363 80 H C 1.434 176.763 175.328 0.002 0.000 1.151 80 H CA -0.817 55.164 56.048 -0.111 0.000 1.184 80 H CB 1.572 31.240 29.762 -0.156 0.000 1.643 80 H HN 0.008 nan 8.280 nan 0.000 0.531 81 G N 1.452 110.310 108.800 0.096 0.000 2.653 81 G HA2 -0.183 3.746 3.960 -0.053 0.000 0.212 81 G HA3 -0.183 3.746 3.960 -0.053 0.000 0.212 81 G C 0.225 175.193 174.900 0.112 0.000 1.138 81 G CA 0.053 45.201 45.100 0.080 0.000 0.782 81 G HN 0.719 nan 8.290 nan 0.000 0.535 82 D N 1.059 121.554 120.400 0.158 0.000 2.472 82 D HA 0.019 4.627 4.640 -0.053 0.000 0.248 82 D C 1.584 177.970 176.300 0.144 0.000 1.174 82 D CA 0.471 54.554 54.000 0.139 0.000 0.883 82 D CB 0.740 41.619 40.800 0.133 0.000 1.149 82 D HN 0.160 nan 8.370 nan 0.000 0.488 83 S N 2.046 117.815 115.700 0.115 0.000 2.478 83 S HA -0.299 4.139 4.470 -0.053 0.000 0.256 83 S C 1.854 176.527 174.600 0.122 0.000 1.003 83 S CA 0.821 59.098 58.200 0.129 0.000 0.976 83 S CB -0.561 62.702 63.200 0.105 0.000 0.751 83 S HN 0.693 nan 8.310 nan 0.000 0.513 84 A N 1.195 124.076 122.820 0.102 0.000 2.019 84 A HA 0.069 4.357 4.320 -0.053 0.000 0.219 84 A C 2.321 179.932 177.584 0.045 0.000 1.164 84 A CA 1.493 53.567 52.037 0.062 0.000 0.644 84 A CB -0.889 18.139 19.000 0.046 0.000 0.805 84 A HN 0.485 nan 8.150 nan 0.000 0.449 85 V N -1.536 118.419 119.914 0.068 0.000 2.244 85 V HA -0.257 3.831 4.120 -0.053 0.000 0.244 85 V C 2.333 178.522 176.094 0.159 0.000 1.042 85 V CA 2.131 64.469 62.300 0.064 0.000 1.006 85 V CB -1.002 30.885 31.823 0.107 0.000 0.641 85 V HN 0.699 nan 8.190 nan 0.000 0.446 86 Y N 1.539 121.869 120.300 0.051 0.000 2.200 86 Y HA -0.191 4.327 4.550 -0.052 0.000 0.290 86 Y C 2.396 178.340 175.900 0.073 0.000 1.137 86 Y CA 1.590 59.727 58.100 0.061 0.000 1.163 86 Y CB -0.633 37.854 38.460 0.045 0.000 0.988 86 Y HN 0.365 nan 8.280 nan 0.000 0.518 87 D N -0.911 119.472 120.400 -0.030 0.000 2.182 87 D HA -0.170 4.439 4.640 -0.053 0.000 0.201 87 D C 2.047 178.308 176.300 -0.065 0.000 0.986 87 D CA 1.923 55.861 54.000 -0.103 0.000 0.847 87 D CB -0.435 40.357 40.800 -0.013 0.000 0.942 87 D HN 0.368 nan 8.370 nan 0.000 0.467 88 T N 1.091 115.646 114.554 0.002 0.000 2.737 88 T HA -0.040 4.278 4.350 -0.053 0.000 0.265 88 T C 2.267 176.973 174.700 0.009 0.000 1.038 88 T CA 0.401 62.521 62.100 0.034 0.000 1.144 88 T CB -0.172 68.752 68.868 0.092 0.000 0.866 88 T HN 0.145 nan 8.240 nan 0.000 0.434 89 I N 0.902 121.491 120.570 0.032 0.000 2.151 89 I HA -0.206 3.932 4.170 -0.053 0.000 0.243 89 I C 2.461 178.590 176.117 0.021 0.000 1.080 89 I CA 1.152 62.487 61.300 0.059 0.000 1.339 89 I CB -0.551 37.554 38.000 0.175 0.000 1.039 89 I HN 0.095 nan 8.210 nan 0.000 0.409 90 V N 0.569 120.445 119.914 -0.064 0.000 2.307 90 V HA -0.234 3.854 4.120 -0.053 0.000 0.245 90 V C 2.559 178.642 176.094 -0.018 0.000 1.045 90 V CA 1.774 64.094 62.300 0.035 0.000 1.024 90 V CB -0.687 31.040 31.823 -0.161 0.000 0.651 90 V HN 0.350 nan 8.190 nan 0.000 0.449 91 R N -0.549 119.915 120.500 -0.059 0.000 2.096 91 R HA -0.113 4.195 4.340 -0.053 0.000 0.235 91 R C 2.221 178.446 176.300 -0.124 0.000 1.127 91 R CA 1.575 57.624 56.100 -0.084 0.000 0.968 91 R CB -0.349 29.922 30.300 -0.048 0.000 0.861 91 R HN 0.439 nan 8.270 nan 0.000 0.440 92 M N -0.348 119.188 119.600 -0.106 0.000 2.557 92 M HA -0.030 4.419 4.480 -0.053 0.000 0.259 92 M C 1.995 178.200 176.300 -0.157 0.000 1.086 92 M CA 0.926 56.153 55.300 -0.122 0.000 1.096 92 M CB 0.172 32.715 32.600 -0.096 0.000 1.424 92 M HN 0.206 nan 8.290 nan 0.000 0.488 93 A N -0.561 122.137 122.820 -0.204 0.000 2.095 93 A HA 0.071 4.359 4.320 -0.053 0.000 0.212 93 A C 0.880 178.265 177.584 -0.332 0.000 1.162 93 A CA 0.077 51.915 52.037 -0.331 0.000 0.753 93 A CB 0.002 18.616 19.000 -0.643 0.000 0.840 93 A HN 0.393 nan 8.150 nan 0.000 0.468 94 Q N 0.351 119.940 119.800 -0.353 0.000 2.296 94 Q HA 0.208 4.516 4.340 -0.053 0.000 0.262 94 Q C -1.820 173.847 176.000 -0.556 0.000 0.981 94 Q CA -1.836 53.605 55.803 -0.603 0.000 0.905 94 Q CB 1.046 29.126 28.738 -1.098 0.000 1.186 94 Q HN 0.224 nan 8.270 nan 0.000 0.399 95 P HA -0.117 nan 4.420 nan 0.000 0.229 95 P C 0.272 177.520 177.300 -0.086 0.000 1.160 95 P CA 0.794 63.783 63.100 -0.184 0.000 0.777 95 P CB 0.074 31.742 31.700 -0.053 0.000 0.814 96 F N -2.022 117.952 119.950 0.040 0.000 2.780 96 F HA 0.253 4.748 4.527 -0.052 0.000 0.299 96 F C 1.646 177.528 175.800 0.136 0.000 1.146 96 F CA 0.254 58.300 58.000 0.077 0.000 1.428 96 F CB -1.258 37.777 39.000 0.058 0.000 1.115 96 F HN -0.230 nan 8.300 nan 0.000 0.583 97 S N 0.481 116.095 115.700 -0.144 0.000 2.444 97 S HA 0.343 4.781 4.470 -0.053 0.000 0.223 97 S C 0.664 175.317 174.600 0.088 0.000 1.054 97 S CA -0.072 58.146 58.200 0.030 0.000 0.947 97 S CB 0.035 63.160 63.200 -0.126 0.000 0.850 97 S HN 0.100 nan 8.310 nan 0.000 0.527 98 L N 2.532 123.729 121.223 -0.044 0.000 2.282 98 L HA 0.478 4.786 4.340 -0.053 0.000 0.288 98 L C 1.185 178.001 176.870 -0.090 0.000 1.033 98 L CA -0.553 54.268 54.840 -0.033 0.000 0.807 98 L CB 1.216 43.239 42.059 -0.060 0.000 1.209 98 L HN 0.087 nan 8.230 nan 0.000 0.423 99 R N 2.744 123.174 120.500 -0.117 0.000 2.139 99 R HA -0.157 4.151 4.340 -0.053 0.000 0.243 99 R C -0.472 175.459 176.300 -0.614 0.000 1.145 99 R CA 1.721 57.623 56.100 -0.330 0.000 0.976 99 R CB -0.221 29.917 30.300 -0.270 0.000 0.866 99 R HN 0.497 nan 8.270 nan 0.000 0.449 100 Y N -0.699 119.558 120.300 -0.072 0.000 2.594 100 Y HA 0.334 4.867 4.550 -0.027 0.000 0.338 100 Y C -0.548 175.295 175.900 -0.095 0.000 1.019 100 Y CA -1.031 57.021 58.100 -0.080 0.000 1.306 100 Y CB 0.752 39.152 38.460 -0.100 0.000 1.094 100 Y HN -0.168 nan 8.280 nan 0.000 0.534 101 M N 3.124 122.715 119.600 -0.015 0.000 2.248 101 M HA -0.015 4.433 4.480 -0.053 0.000 0.343 101 M C 0.739 177.012 176.300 -0.044 0.000 1.243 101 M CA 0.996 56.262 55.300 -0.056 0.000 1.025 101 M CB 0.427 32.976 32.600 -0.085 0.000 1.759 101 M HN 0.673 nan 8.290 nan 0.000 0.452 102 L N 2.303 123.484 121.223 -0.071 0.000 2.554 102 L HA 0.233 4.541 4.340 -0.053 0.000 0.225 102 L C -0.168 176.661 176.870 -0.068 0.000 1.104 102 L CA -0.182 54.612 54.840 -0.077 0.000 0.866 102 L CB 0.146 42.151 42.059 -0.090 0.000 1.047 102 L HN 0.417 nan 8.230 nan 0.000 0.468 103 V N 0.026 119.896 119.914 -0.074 0.000 2.604 103 V HA 0.228 4.316 4.120 -0.053 0.000 0.305 103 V C -0.983 175.066 176.094 -0.075 0.000 1.043 103 V CA -0.754 61.508 62.300 -0.062 0.000 0.888 103 V CB 2.237 34.012 31.823 -0.080 0.000 0.995 103 V HN 0.026 nan 8.190 nan 0.000 0.429 104 D N 3.604 124.008 120.400 0.008 0.000 2.359 104 D HA 0.515 5.123 4.640 -0.053 0.000 0.230 104 D C 0.235 176.581 176.300 0.077 0.000 1.118 104 D CA 0.065 54.099 54.000 0.057 0.000 0.844 104 D CB 1.331 42.229 40.800 0.163 0.000 1.059 104 D HN 0.671 nan 8.370 nan 0.000 0.493 105 G N 2.718 111.370 108.800 -0.248 0.000 2.400 105 G HA2 0.482 4.410 3.960 -0.053 0.000 0.333 105 G HA3 0.482 4.410 3.960 -0.053 0.000 0.333 105 G C -1.096 173.653 174.900 -0.251 0.000 1.143 105 G CA -0.758 44.001 45.100 -0.567 0.000 0.914 105 G HN 0.532 nan 8.290 nan 0.000 0.480 106 Q N 0.774 120.560 119.800 -0.024 0.000 2.321 106 Q HA 0.575 4.883 4.340 -0.053 0.000 0.270 106 Q C 0.080 176.207 176.000 0.213 0.000 1.032 106 Q CA 0.064 55.804 55.803 -0.104 0.000 0.784 106 Q CB 1.615 29.892 28.738 -0.769 0.000 1.264 106 Q HN 1.488 nan 8.270 nan 0.000 0.448 107 G N 2.870 111.785 108.800 0.191 0.000 2.362 107 G HA2 -0.212 3.717 3.960 -0.053 0.000 0.517 107 G HA3 -0.212 3.717 3.960 -0.053 0.000 0.517 107 G C -1.203 173.788 174.900 0.151 0.000 1.256 107 G CA -0.692 44.478 45.100 0.117 0.000 1.027 107 G HN 0.658 nan 8.290 nan 0.000 0.491 108 N N 0.470 119.166 118.700 -0.006 0.000 2.406 108 N HA 0.392 5.100 4.740 -0.053 0.000 0.269 108 N C 0.110 175.532 175.510 -0.146 0.000 1.210 108 N CA -0.275 52.771 53.050 -0.008 0.000 0.966 108 N CB -0.489 37.983 38.487 -0.024 0.000 1.293 108 N HN 0.383 nan 8.380 nan 0.000 0.491 109 F N 2.010 122.000 119.950 0.067 0.000 2.730 109 F HA 0.363 4.860 4.527 -0.050 0.000 0.295 109 F C 1.621 177.479 175.800 0.096 0.000 1.143 109 F CA 0.346 58.379 58.000 0.054 0.000 1.367 109 F CB -0.127 38.880 39.000 0.012 0.000 0.970 109 F HN 0.598 nan 8.300 nan 0.000 0.514 110 G N 0.791 109.715 108.800 0.206 0.000 2.828 110 G HA2 0.033 3.961 3.960 -0.053 0.000 0.463 110 G HA3 0.033 3.961 3.960 -0.053 0.000 0.463 110 G C -0.335 174.755 174.900 0.316 0.000 1.394 110 G CA -0.463 44.770 45.100 0.220 0.000 0.862 110 G HN 0.719 nan 8.290 nan 0.000 0.540 111 S N -1.661 114.138 115.700 0.165 0.000 2.697 111 S HA 0.662 5.100 4.470 -0.053 0.000 0.289 111 S C 1.051 175.205 174.600 -0.743 0.000 1.149 111 S CA 0.210 58.370 58.200 -0.067 0.000 0.850 111 S CB 1.703 64.870 63.200 -0.055 0.000 1.151 111 S HN 1.903 nan 8.310 nan 0.000 0.491 112 I N 1.054 121.003 120.570 -1.036 0.000 2.657 112 I HA -0.084 4.054 4.170 -0.053 0.000 0.261 112 I C 0.757 176.603 176.117 -0.450 0.000 1.212 112 I CA 1.572 62.303 61.300 -0.949 0.000 1.453 112 I CB -0.460 37.218 38.000 -0.537 0.000 1.092 112 I HN 0.646 nan 8.210 nan 0.000 0.452 113 D N 0.626 120.849 120.400 -0.296 0.000 2.349 113 D HA 0.181 4.789 4.640 -0.053 0.000 0.224 113 D C 1.778 177.999 176.300 -0.131 0.000 1.029 113 D CA 0.957 54.856 54.000 -0.168 0.000 0.879 113 D CB -0.114 40.620 40.800 -0.109 0.000 0.906 113 D HN 0.448 nan 8.370 nan 0.000 0.528 114 G N 1.654 110.362 108.800 -0.154 0.000 2.179 114 G HA2 -0.286 3.642 3.960 -0.053 0.000 0.260 114 G HA3 -0.286 3.642 3.960 -0.053 0.000 0.260 114 G C -0.104 174.780 174.900 -0.027 0.000 0.977 114 G CA 0.316 45.372 45.100 -0.074 0.000 0.641 114 G HN 0.459 nan 8.290 nan 0.000 0.533 115 D N 0.781 121.166 120.400 -0.024 0.000 2.341 115 D HA 0.561 5.169 4.640 -0.053 0.000 0.245 115 D C 0.630 176.949 176.300 0.033 0.000 1.106 115 D CA -0.030 53.972 54.000 0.003 0.000 0.905 115 D CB 0.928 41.727 40.800 -0.002 0.000 1.202 115 D HN 0.099 nan 8.370 nan 0.000 0.426 116 S N -0.009 115.709 115.700 0.032 0.000 2.593 116 S HA 0.485 4.923 4.470 -0.053 0.000 0.269 116 S C 0.280 174.903 174.600 0.038 0.000 1.334 116 S CA -0.581 57.644 58.200 0.041 0.000 1.015 116 S CB 0.676 63.900 63.200 0.041 0.000 0.912 116 S HN 0.720 nan 8.310 nan 0.000 0.541 117 A N 1.626 124.460 122.820 0.024 0.000 2.425 117 A HA 0.600 4.888 4.320 -0.053 0.000 0.242 117 A C 0.705 178.293 177.584 0.008 0.000 1.077 117 A CA -0.207 51.809 52.037 -0.035 0.000 0.781 117 A CB -0.292 18.626 19.000 -0.136 0.000 1.020 117 A HN 1.056 nan 8.150 nan 0.000 0.494 118 A N 0.950 123.755 122.820 -0.025 0.000 2.475 118 A HA 0.505 4.793 4.320 -0.053 0.000 0.239 118 A C 1.047 178.719 177.584 0.147 0.000 1.087 118 A CA 0.265 52.346 52.037 0.073 0.000 0.779 118 A CB -0.497 18.544 19.000 0.069 0.000 1.036 118 A HN 2.295 nan 8.150 nan 0.000 0.506 119 A N 0.823 123.747 122.820 0.173 0.000 2.448 119 A HA 0.371 4.659 4.320 -0.053 0.000 0.239 119 A C 1.421 178.883 177.584 -0.204 0.000 1.080 119 A CA 0.428 52.459 52.037 -0.009 0.000 0.779 119 A CB -0.324 18.624 19.000 -0.088 0.000 1.026 119 A HN 1.440 nan 8.150 nan 0.000 0.499 120 M N 1.045 120.296 119.600 -0.583 0.000 2.346 120 M HA -0.144 4.304 4.480 -0.053 0.000 0.263 120 M C 1.679 177.758 176.300 -0.368 0.000 1.064 120 M CA 2.222 57.091 55.300 -0.719 0.000 1.083 120 M CB -0.499 31.500 32.600 -1.002 0.000 1.399 120 M HN 0.804 nan 8.290 nan 0.000 0.435 121 R N -0.256 119.979 120.500 -0.442 0.000 2.280 121 R HA -0.090 4.218 4.340 -0.053 0.000 0.207 121 R C 0.483 176.552 176.300 -0.385 0.000 1.043 121 R CA 1.095 56.925 56.100 -0.450 0.000 1.006 121 R CB -0.262 29.700 30.300 -0.565 0.000 0.885 121 R HN 0.454 nan 8.270 nan 0.000 0.467 122 Y N 0.836 121.090 120.300 -0.076 0.000 2.462 122 Y HA 0.185 4.703 4.550 -0.054 0.000 0.253 122 Y C 0.884 176.746 175.900 -0.063 0.000 1.095 122 Y CA 0.184 58.249 58.100 -0.060 0.000 1.283 122 Y CB 0.446 38.868 38.460 -0.064 0.000 1.138 122 Y HN 0.073 nan 8.280 nan 0.000 0.522 123 T N -1.548 113.036 114.554 0.051 0.000 2.944 123 T HA 0.687 5.005 4.350 -0.053 0.000 0.284 123 T C -0.479 174.304 174.700 0.138 0.000 1.010 123 T CA -0.778 61.335 62.100 0.021 0.000 1.025 123 T CB 2.589 71.309 68.868 -0.248 0.000 1.079 123 T HN -0.077 nan 8.240 nan 0.000 0.516 124 E N 0.295 120.629 120.200 0.224 0.000 2.317 124 E HA 0.733 5.051 4.350 -0.053 0.000 0.270 124 E C -0.524 176.273 176.600 0.328 0.000 0.885 124 E CA -0.878 55.650 56.400 0.214 0.000 0.760 124 E CB 2.155 31.906 29.700 0.086 0.000 1.227 124 E HN 0.839 nan 8.360 nan 0.000 0.434 125 I N -1.697 119.107 120.570 0.391 0.000 3.095 125 I HA 0.729 4.867 4.170 -0.053 0.000 0.310 125 I C -0.883 175.464 176.117 0.383 0.000 1.196 125 I CA -1.213 60.328 61.300 0.401 0.000 0.985 125 I CB 2.276 40.442 38.000 0.277 0.000 1.250 125 I HN 0.540 nan 8.210 nan 0.000 0.446 126 R N 3.127 123.785 120.500 0.262 0.000 2.795 126 R HA 0.598 4.907 4.340 -0.053 0.000 0.268 126 R C -1.779 174.571 176.300 0.083 0.000 1.041 126 R CA -1.007 55.154 56.100 0.102 0.000 0.927 126 R CB 1.505 31.772 30.300 -0.055 0.000 1.235 126 R HN 0.732 nan 8.270 nan 0.000 0.463 127 L N 1.765 123.024 121.223 0.060 0.000 2.490 127 L HA 0.240 4.548 4.340 -0.053 0.000 0.274 127 L C 0.821 177.746 176.870 0.092 0.000 1.201 127 L CA -0.185 54.654 54.840 -0.001 0.000 0.869 127 L CB 0.900 42.842 42.059 -0.195 0.000 1.123 127 L HN 0.827 nan 8.230 nan 0.000 0.484 128 A N 3.045 125.888 122.820 0.038 0.000 2.483 128 A HA 0.059 4.347 4.320 -0.053 0.000 0.238 128 A C 1.330 178.990 177.584 0.125 0.000 1.070 128 A CA -0.127 51.963 52.037 0.088 0.000 0.770 128 A CB 0.665 19.673 19.000 0.014 0.000 1.008 128 A HN 0.743 nan 8.150 nan 0.000 0.497 129 K N 1.300 121.783 120.400 0.139 0.000 2.052 129 K HA -0.201 4.087 4.320 -0.053 0.000 0.215 129 K C 1.883 178.458 176.600 -0.042 0.000 1.053 129 K CA 2.152 58.379 56.287 -0.101 0.000 0.934 129 K CB -0.900 31.376 32.500 -0.373 0.000 0.717 129 K HN 0.694 nan 8.250 nan 0.000 0.450 130 I N -0.279 120.172 120.570 -0.197 0.000 2.493 130 I HA -0.167 3.971 4.170 -0.053 0.000 0.254 130 I C 2.202 178.104 176.117 -0.359 0.000 1.160 130 I CA 1.398 62.304 61.300 -0.657 0.000 1.445 130 I CB -0.320 37.272 38.000 -0.681 0.000 1.086 130 I HN 0.372 nan 8.210 nan 0.000 0.433 131 A N 0.052 122.744 122.820 -0.213 0.000 1.972 131 A HA -0.249 4.039 4.320 -0.053 0.000 0.219 131 A C 2.055 179.522 177.584 -0.194 0.000 1.169 131 A CA 1.495 53.410 52.037 -0.204 0.000 0.635 131 A CB -0.945 17.929 19.000 -0.210 0.000 0.810 131 A HN 0.569 nan 8.150 nan 0.000 0.446 132 H N -0.298 118.753 119.070 -0.032 0.000 2.456 132 H HA -0.075 4.447 4.556 -0.056 0.000 0.296 132 H C 1.702 177.015 175.328 -0.025 0.000 1.079 132 H CA 1.448 57.506 56.048 0.017 0.000 1.322 132 H CB 0.016 29.834 29.762 0.094 0.000 1.388 132 H HN 0.468 nan 8.280 nan 0.000 0.538 133 E N 0.846 121.035 120.200 -0.018 0.000 2.150 133 E HA -0.092 4.226 4.350 -0.053 0.000 0.193 133 E C 2.378 178.956 176.600 -0.038 0.000 0.985 133 E CA 0.191 56.559 56.400 -0.054 0.000 0.814 133 E CB -0.369 29.200 29.700 -0.218 0.000 0.752 133 E HN 0.312 nan 8.360 nan 0.000 0.466 134 L N -0.333 120.849 121.223 -0.068 0.000 2.217 134 L HA 0.006 4.314 4.340 -0.053 0.000 0.211 134 L C 1.759 178.631 176.870 0.003 0.000 1.107 134 L CA 1.130 55.946 54.840 -0.039 0.000 0.783 134 L CB 0.031 42.047 42.059 -0.073 0.000 0.919 134 L HN 0.029 nan 8.230 nan 0.000 0.442 135 M N -0.502 119.109 119.600 0.018 0.000 2.673 135 M HA 0.320 4.768 4.480 -0.053 0.000 0.334 135 M C 0.369 176.710 176.300 0.069 0.000 1.211 135 M CA -0.346 54.984 55.300 0.050 0.000 0.962 135 M CB 0.324 32.968 32.600 0.073 0.000 1.343 135 M HN 0.114 nan 8.290 nan 0.000 0.511 136 A N 0.943 123.796 122.820 0.055 0.000 2.477 136 A HA 0.177 4.465 4.320 -0.053 0.000 0.246 136 A C 0.617 178.218 177.584 0.027 0.000 1.078 136 A CA 0.158 52.229 52.037 0.056 0.000 0.770 136 A CB 0.023 19.051 19.000 0.047 0.000 1.011 136 A HN 0.740 nan 8.150 nan 0.000 0.494 137 D N 0.026 120.440 120.400 0.025 0.000 3.076 137 D HA -0.186 4.422 4.640 -0.053 0.000 0.218 137 D C 0.646 176.923 176.300 -0.039 0.000 1.156 137 D CA 0.982 54.969 54.000 -0.022 0.000 0.921 137 D CB -1.384 39.390 40.800 -0.043 0.000 1.113 137 D HN 0.507 nan 8.370 nan 0.000 0.418 138 L N 1.082 122.320 121.223 0.025 0.000 2.127 138 L HA -0.180 4.128 4.340 -0.053 0.000 0.211 138 L C 1.965 178.892 176.870 0.096 0.000 1.089 138 L CA 2.295 57.181 54.840 0.076 0.000 0.757 138 L CB -0.235 41.922 42.059 0.162 0.000 0.899 138 L HN 0.085 nan 8.230 nan 0.000 0.434 139 E N -1.465 118.742 120.200 0.011 0.000 2.489 139 E HA 0.003 4.321 4.350 -0.053 0.000 0.193 139 E C 0.795 177.146 176.600 -0.415 0.000 1.057 139 E CA 0.308 56.665 56.400 -0.071 0.000 0.866 139 E CB -0.262 29.434 29.700 -0.006 0.000 0.916 139 E HN 0.211 nan 8.360 nan 0.000 0.500 140 K N 1.160 121.238 120.400 -0.537 0.000 2.684 140 K HA 0.122 4.410 4.320 -0.053 0.000 0.215 140 K C -0.476 175.539 176.600 -0.974 0.000 1.073 140 K CA -0.159 55.383 56.287 -1.241 0.000 1.197 140 K CB -0.140 32.028 32.500 -0.554 0.000 0.955 140 K HN 0.186 nan 8.250 nan 0.000 0.473 141 E N 0.245 120.131 120.200 -0.524 0.000 2.360 141 E HA -0.210 4.108 4.350 -0.053 0.000 0.238 141 E C 0.463 177.033 176.600 -0.050 0.000 1.186 141 E CA 0.964 57.292 56.400 -0.120 0.000 0.719 141 E CB -1.381 28.352 29.700 0.055 0.000 1.236 141 E HN 0.561 nan 8.360 nan 0.000 0.386 142 T N -3.983 110.526 114.554 -0.076 0.000 3.037 142 T HA 0.254 4.572 4.350 -0.053 0.000 0.251 142 T C 0.791 175.453 174.700 -0.063 0.000 1.079 142 T CA 0.406 62.462 62.100 -0.074 0.000 1.067 142 T CB 0.379 69.183 68.868 -0.106 0.000 0.948 142 T HN 0.276 nan 8.240 nan 0.000 0.496 143 V N -1.520 118.359 119.914 -0.058 0.000 3.007 143 V HA 0.610 4.698 4.120 -0.053 0.000 0.311 143 V C -1.577 174.450 176.094 -0.112 0.000 1.120 143 V CA -1.500 60.738 62.300 -0.104 0.000 0.980 143 V CB 1.936 33.645 31.823 -0.190 0.000 1.033 143 V HN -0.018 nan 8.190 nan 0.000 0.429 144 D N 2.210 122.559 120.400 -0.086 0.000 2.414 144 D HA 0.393 5.001 4.640 -0.053 0.000 0.242 144 D C -0.642 175.568 176.300 -0.152 0.000 1.129 144 D CA 0.787 54.769 54.000 -0.031 0.000 0.885 144 D CB 0.712 41.506 40.800 -0.010 0.000 1.198 144 D HN 0.492 nan 8.370 nan 0.000 0.437 145 F N 0.379 120.300 119.950 -0.048 0.000 2.425 145 F HA 0.342 4.838 4.527 -0.052 0.000 0.331 145 F C 0.641 176.418 175.800 -0.039 0.000 1.085 145 F CA -0.879 57.079 58.000 -0.070 0.000 1.028 145 F CB 1.431 40.390 39.000 -0.068 0.000 1.177 145 F HN 0.048 nan 8.300 nan 0.000 0.487 146 V N -1.292 118.695 119.914 0.121 0.000 3.019 146 V HA 0.585 4.673 4.120 -0.053 0.000 0.317 146 V C -0.601 175.562 176.094 0.116 0.000 1.094 146 V CA -1.051 61.305 62.300 0.093 0.000 1.000 146 V CB 1.679 33.533 31.823 0.052 0.000 1.060 146 V HN 0.517 nan 8.190 nan 0.000 0.443 147 D N 2.993 123.449 120.400 0.093 0.000 2.382 147 D HA 0.175 4.784 4.640 -0.053 0.000 0.245 147 D C 0.374 176.741 176.300 0.110 0.000 1.120 147 D CA 0.283 54.334 54.000 0.086 0.000 0.890 147 D CB 0.695 41.527 40.800 0.053 0.000 1.201 147 D HN 0.911 nan 8.370 nan 0.000 0.433 148 N N 1.139 119.907 118.700 0.114 0.000 2.317 148 N HA -0.109 4.599 4.740 -0.053 0.000 0.245 148 N C 1.217 176.760 175.510 0.055 0.000 1.294 148 N CA -0.299 52.836 53.050 0.142 0.000 0.924 148 N CB -0.032 38.532 38.487 0.127 0.000 1.186 148 N HN 0.544 nan 8.380 nan 0.000 0.495 149 Y N -1.554 118.803 120.300 0.095 0.000 2.425 149 Y HA -0.160 4.358 4.550 -0.054 0.000 0.285 149 Y C 0.404 176.323 175.900 0.032 0.000 1.170 149 Y CA 1.595 59.728 58.100 0.054 0.000 1.304 149 Y CB -0.605 37.867 38.460 0.021 0.000 0.972 149 Y HN 0.618 nan 8.280 nan 0.000 0.558 150 D N -1.791 118.308 120.400 -0.501 0.000 2.540 150 D HA 0.206 4.814 4.640 -0.053 0.000 0.229 150 D C 1.438 177.624 176.300 -0.190 0.000 1.250 150 D CA -0.007 53.795 54.000 -0.330 0.000 0.817 150 D CB 0.001 40.519 40.800 -0.469 0.000 1.060 150 D HN 0.429 nan 8.370 nan 0.000 0.508 151 G N -0.300 108.416 108.800 -0.140 0.000 2.176 151 G HA2 -0.301 3.628 3.960 -0.053 0.000 0.252 151 G HA3 -0.301 3.628 3.960 -0.053 0.000 0.252 151 G C 0.826 175.683 174.900 -0.073 0.000 1.024 151 G CA 0.787 45.845 45.100 -0.070 0.000 0.755 151 G HN 0.387 nan 8.290 nan 0.000 0.507 152 T N -0.732 113.758 114.554 -0.106 0.000 2.959 152 T HA 0.268 4.586 4.350 -0.053 0.000 0.254 152 T C 0.555 175.230 174.700 -0.041 0.000 1.003 152 T CA 0.870 62.919 62.100 -0.086 0.000 0.950 152 T CB 0.637 69.424 68.868 -0.135 0.000 1.090 152 T HN 0.456 nan 8.240 nan 0.000 0.503 153 E N 0.994 121.190 120.200 -0.006 0.000 2.393 153 E HA 0.478 4.796 4.350 -0.053 0.000 0.273 153 E C -0.991 175.701 176.600 0.155 0.000 0.918 153 E CA -0.818 55.641 56.400 0.099 0.000 0.773 153 E CB 1.755 31.558 29.700 0.171 0.000 1.275 153 E HN -0.086 nan 8.360 nan 0.000 0.451 154 K N 1.267 121.784 120.400 0.196 0.000 2.138 154 K HA 0.615 4.903 4.320 -0.053 0.000 0.263 154 K C -0.068 176.726 176.600 0.324 0.000 0.965 154 K CA -0.570 55.840 56.287 0.203 0.000 0.868 154 K CB 1.245 33.744 32.500 -0.001 0.000 1.083 154 K HN 0.461 nan 8.250 nan 0.000 0.443 155 I N 3.213 123.926 120.570 0.237 0.000 2.545 155 I HA 0.265 4.403 4.170 -0.053 0.000 0.292 155 I C -2.363 173.583 176.117 -0.286 0.000 1.040 155 I CA -2.649 58.590 61.300 -0.101 0.000 1.068 155 I CB 2.373 40.332 38.000 -0.069 0.000 1.251 155 I HN 0.203 nan 8.210 nan 0.000 0.424 156 P HA -0.003 nan 4.420 nan 0.000 0.266 156 P C -0.186 176.827 177.300 -0.479 0.000 1.195 156 P CA 0.243 62.771 63.100 -0.954 0.000 0.768 156 P CB 0.860 32.059 31.700 -0.835 0.000 0.838 157 D N 1.771 121.937 120.400 -0.389 0.000 2.213 157 D HA 0.019 4.628 4.640 -0.053 0.000 0.205 157 D C -0.030 176.164 176.300 -0.177 0.000 0.961 157 D CA 0.878 54.755 54.000 -0.204 0.000 0.853 157 D CB 0.386 41.103 40.800 -0.139 0.000 0.967 157 D HN 0.097 nan 8.370 nan 0.000 0.496 158 V N 0.264 120.051 119.914 -0.210 0.000 3.120 158 V HA 0.346 4.434 4.120 -0.053 0.000 0.303 158 V C -1.459 174.546 176.094 -0.150 0.000 1.238 158 V CA -0.990 61.217 62.300 -0.156 0.000 1.008 158 V CB 1.944 33.681 31.823 -0.142 0.000 1.064 158 V HN -0.097 nan 8.190 nan 0.000 0.434 159 M N 6.113 125.660 119.600 -0.087 0.000 2.277 159 M HA 0.422 4.870 4.480 -0.053 0.000 0.350 159 M C -2.272 174.093 176.300 0.109 0.000 1.180 159 M CA -2.557 52.723 55.300 -0.034 0.000 1.103 159 M CB 1.089 33.677 32.600 -0.019 0.000 1.577 159 M HN 0.399 nan 8.290 nan 0.000 0.459 160 P HA 0.009 nan 4.420 nan 0.000 0.238 160 P C 0.125 177.469 177.300 0.073 0.000 1.714 160 P CA 0.057 63.194 63.100 0.061 0.000 0.908 160 P CB -0.836 30.841 31.700 -0.038 0.000 1.893 161 T N 0.516 115.171 114.554 0.167 0.000 2.853 161 T HA 0.074 4.392 4.350 -0.053 0.000 0.298 161 T C 1.252 176.059 174.700 0.178 0.000 0.978 161 T CA 0.055 62.239 62.100 0.141 0.000 1.152 161 T CB 0.289 69.245 68.868 0.148 0.000 0.914 161 T HN 0.127 nan 8.240 nan 0.000 0.539 162 K N 3.568 124.033 120.400 0.109 0.000 2.432 162 K HA 0.143 4.431 4.320 -0.053 0.000 0.196 162 K C 0.287 177.023 176.600 0.228 0.000 1.038 162 K CA 0.318 56.690 56.287 0.141 0.000 0.986 162 K CB 0.218 32.754 32.500 0.060 0.000 0.782 162 K HN 0.468 nan 8.250 nan 0.000 0.485 163 I N 2.016 122.656 120.570 0.115 0.000 2.392 163 I HA 0.161 4.299 4.170 -0.053 0.000 0.295 163 I C -2.384 173.602 176.117 -0.219 0.000 0.985 163 I CA -3.599 57.641 61.300 -0.100 0.000 1.221 163 I CB 1.129 39.002 38.000 -0.211 0.000 1.366 163 I HN -0.212 nan 8.210 nan 0.000 0.467 164 P HA 0.151 nan 4.420 nan 0.000 0.237 164 P C 0.494 177.509 177.300 -0.475 0.000 1.788 164 P CA 0.059 62.529 63.100 -1.049 0.000 1.061 164 P CB -0.006 30.959 31.700 -1.225 0.000 1.967 165 N N 1.841 120.376 118.700 -0.274 0.000 2.166 165 N HA -0.170 4.538 4.740 -0.053 0.000 0.186 165 N C 1.479 176.921 175.510 -0.113 0.000 1.019 165 N CA 0.927 53.878 53.050 -0.165 0.000 0.856 165 N CB -0.648 37.776 38.487 -0.105 0.000 0.993 165 N HN 0.108 nan 8.380 nan 0.000 0.426 166 L N 0.171 121.330 121.223 -0.107 0.000 2.083 166 L HA -0.002 4.306 4.340 -0.053 0.000 0.209 166 L C 1.865 178.709 176.870 -0.044 0.000 1.083 166 L CA 1.475 56.282 54.840 -0.055 0.000 0.752 166 L CB -0.461 41.565 42.059 -0.054 0.000 0.899 166 L HN 0.281 nan 8.230 nan 0.000 0.433 167 L N -2.220 118.928 121.223 -0.125 0.000 2.068 167 L HA -0.110 4.198 4.340 -0.053 0.000 0.204 167 L C 2.451 179.356 176.870 0.059 0.000 1.076 167 L CA 0.769 55.531 54.840 -0.130 0.000 0.753 167 L CB -0.355 41.486 42.059 -0.364 0.000 0.910 167 L HN 0.100 nan 8.230 nan 0.000 0.439 168 V N 0.104 120.000 119.914 -0.030 0.000 2.323 168 V HA -0.206 3.882 4.120 -0.053 0.000 0.244 168 V C 1.906 178.085 176.094 0.141 0.000 1.041 168 V CA 1.777 64.115 62.300 0.063 0.000 1.025 168 V CB -0.251 31.495 31.823 -0.128 0.000 0.656 168 V HN 0.482 nan 8.190 nan 0.000 0.451 169 N N -0.722 118.025 118.700 0.078 0.000 2.325 169 N HA 0.207 4.916 4.740 -0.053 0.000 0.182 169 N C 0.899 176.460 175.510 0.085 0.000 1.088 169 N CA 0.927 54.021 53.050 0.075 0.000 0.879 169 N CB 0.807 39.312 38.487 0.030 0.000 0.983 169 N HN 0.582 nan 8.380 nan 0.000 0.471 170 G N 0.363 109.225 108.800 0.103 0.000 2.645 170 G HA2 -0.188 3.740 3.960 -0.053 0.000 0.239 170 G HA3 -0.188 3.740 3.960 -0.053 0.000 0.239 170 G C -0.531 174.453 174.900 0.140 0.000 1.331 170 G CA 0.053 45.246 45.100 0.156 0.000 0.890 170 G HN 0.421 nan 8.290 nan 0.000 0.572 171 S N -1.745 114.067 115.700 0.187 0.000 2.578 171 S HA 0.838 5.276 4.470 -0.053 0.000 0.272 171 S C -0.425 174.261 174.600 0.143 0.000 1.145 171 S CA 0.977 59.265 58.200 0.147 0.000 0.835 171 S CB 1.205 64.473 63.200 0.113 0.000 1.104 171 S HN 2.475 nan 8.310 nan 0.000 0.458 172 S N 0.858 116.623 115.700 0.108 0.000 2.596 172 S HA 1.004 5.442 4.470 -0.053 0.000 0.270 172 S C -0.207 174.423 174.600 0.050 0.000 1.155 172 S CA -0.196 58.044 58.200 0.067 0.000 0.827 172 S CB 1.104 64.337 63.200 0.054 0.000 1.130 172 S HN 2.082 nan 8.310 nan 0.000 0.467 173 G N -0.092 108.720 108.800 0.019 0.000 2.345 173 G HA2 0.425 4.353 3.960 -0.053 0.000 0.310 173 G HA3 0.425 4.353 3.960 -0.053 0.000 0.310 173 G C -2.072 172.824 174.900 -0.006 0.000 1.476 173 G CA -0.435 44.670 45.100 0.009 0.000 0.978 173 G HN 1.334 nan 8.290 nan 0.000 0.656 174 I N 0.141 120.703 120.570 -0.014 0.000 2.692 174 I HA 0.743 4.881 4.170 -0.053 0.000 0.293 174 I C -0.691 175.413 176.117 -0.022 0.000 1.200 174 I CA -0.860 60.429 61.300 -0.019 0.000 1.036 174 I CB 1.925 39.910 38.000 -0.024 0.000 1.258 174 I HN 1.587 nan 8.210 nan 0.000 0.421 175 A N 5.218 128.026 122.820 -0.020 0.000 2.488 175 A HA 0.592 4.881 4.320 -0.053 0.000 0.298 175 A C -0.021 177.552 177.584 -0.018 0.000 1.044 175 A CA -0.317 51.706 52.037 -0.023 0.000 0.693 175 A CB 1.424 20.409 19.000 -0.026 0.000 1.272 175 A HN 1.268 nan 8.150 nan 0.000 0.402 176 V N 0.818 120.721 119.914 -0.019 0.000 5.043 176 V HA -0.231 3.857 4.120 -0.053 0.000 0.267 176 V C 1.760 177.846 176.094 -0.013 0.000 0.597 176 V CA 1.689 63.981 62.300 -0.013 0.000 0.703 176 V CB -2.362 29.457 31.823 -0.005 0.000 0.558 176 V HN 2.951 nan 8.190 nan 0.000 1.038 177 G N -0.891 107.899 108.800 -0.017 0.000 2.184 177 G HA2 -0.373 3.556 3.960 -0.053 0.000 0.264 177 G HA3 -0.373 3.556 3.960 -0.053 0.000 0.264 177 G C 0.071 174.960 174.900 -0.020 0.000 0.975 177 G CA 0.580 45.668 45.100 -0.019 0.000 0.642 177 G HN 1.135 nan 8.290 nan 0.000 0.536 178 M N 1.594 121.184 119.600 -0.016 0.000 2.069 178 M HA 0.682 5.130 4.480 -0.053 0.000 0.349 178 M C 0.526 176.816 176.300 -0.016 0.000 1.194 178 M CA 0.062 55.353 55.300 -0.014 0.000 1.081 178 M CB 0.591 33.187 32.600 -0.008 0.000 1.500 178 M HN 0.524 nan 8.290 nan 0.000 0.438 179 A N 3.269 126.076 122.820 -0.022 0.000 2.286 179 A HA 0.637 4.925 4.320 -0.053 0.000 0.286 179 A C -0.235 177.339 177.584 -0.017 0.000 1.097 179 A CA -0.462 51.559 52.037 -0.025 0.000 0.821 179 A CB 1.057 20.031 19.000 -0.042 0.000 1.076 179 A HN 0.689 nan 8.150 nan 0.000 0.490 180 T N 1.025 115.573 114.554 -0.009 0.000 2.809 180 T HA 0.481 4.800 4.350 -0.053 0.000 0.284 180 T C -1.007 173.700 174.700 0.012 0.000 0.992 180 T CA -0.538 61.568 62.100 0.010 0.000 0.957 180 T CB -0.039 68.846 68.868 0.027 0.000 0.942 180 T HN 0.588 nan 8.240 nan 0.000 0.439 181 N N 4.913 123.622 118.700 0.016 0.000 2.623 181 N HA 0.471 5.179 4.740 -0.053 0.000 0.256 181 N C -1.158 174.477 175.510 0.209 0.000 1.045 181 N CA -0.401 52.668 53.050 0.031 0.000 0.863 181 N CB 0.507 38.884 38.487 -0.182 0.000 1.182 181 N HN 0.597 nan 8.380 nan 0.000 0.523 182 I N 3.916 124.653 120.570 0.279 0.000 2.378 182 I HA 0.465 4.604 4.170 -0.053 0.000 0.291 182 I C -2.044 174.322 176.117 0.414 0.000 0.992 182 I CA -2.075 59.419 61.300 0.324 0.000 1.154 182 I CB 2.267 40.393 38.000 0.210 0.000 1.315 182 I HN 0.252 nan 8.210 nan 0.000 0.448 183 P HA 0.375 nan 4.420 nan 0.000 0.278 183 P C -2.760 174.509 177.300 -0.050 0.000 1.258 183 P CA -2.072 61.076 63.100 0.080 0.000 0.811 183 P CB 0.321 31.793 31.700 -0.381 0.000 1.063 184 P HA 0.286 nan 4.420 nan 0.000 0.274 184 P C -0.720 176.271 177.300 -0.516 0.000 1.246 184 P CA 0.304 63.291 63.100 -0.188 0.000 0.795 184 P CB 0.288 31.843 31.700 -0.243 0.000 1.006 185 H N -1.677 117.310 119.070 -0.137 0.000 2.977 185 H HA 0.353 4.875 4.556 -0.057 0.000 0.350 185 H C -0.159 175.168 175.328 -0.003 0.000 1.238 185 H CA -0.740 55.236 56.048 -0.122 0.000 1.124 185 H CB 1.142 30.843 29.762 -0.102 0.000 1.866 185 H HN 0.314 nan 8.280 nan 0.000 0.550 186 N N 1.859 120.627 118.700 0.113 0.000 2.444 186 N HA -0.024 4.685 4.740 -0.053 0.000 0.271 186 N C 0.765 176.337 175.510 0.104 0.000 1.069 186 N CA -0.158 52.978 53.050 0.144 0.000 0.965 186 N CB 1.066 39.588 38.487 0.058 0.000 1.092 186 N HN 0.514 nan 8.380 nan 0.000 0.476 187 L N 4.680 125.958 121.223 0.092 0.000 2.079 187 L HA -0.144 4.164 4.340 -0.053 0.000 0.210 187 L C 1.961 178.769 176.870 -0.103 0.000 1.081 187 L CA 1.984 56.704 54.840 -0.200 0.000 0.752 187 L CB -0.879 40.848 42.059 -0.553 0.000 0.896 187 L HN 0.635 nan 8.230 nan 0.000 0.433 188 T N -0.594 113.951 114.554 -0.015 0.000 2.701 188 T HA -0.171 4.147 4.350 -0.053 0.000 0.263 188 T C 1.663 176.351 174.700 -0.019 0.000 1.040 188 T CA 1.664 63.758 62.100 -0.011 0.000 1.147 188 T CB -0.250 68.630 68.868 0.020 0.000 0.865 188 T HN 0.467 nan 8.240 nan 0.000 0.426 189 E N 0.472 120.673 120.200 0.003 0.000 2.097 189 E HA -0.120 4.199 4.350 -0.053 0.000 0.196 189 E C 2.317 178.893 176.600 -0.039 0.000 1.000 189 E CA 1.081 57.487 56.400 0.010 0.000 0.804 189 E CB -0.272 29.446 29.700 0.030 0.000 0.740 189 E HN 0.253 nan 8.360 nan 0.000 0.454 190 V N 1.524 121.388 119.914 -0.084 0.000 2.323 190 V HA -0.211 3.877 4.120 -0.053 0.000 0.244 190 V C 2.258 178.257 176.094 -0.159 0.000 1.041 190 V CA 1.166 63.369 62.300 -0.162 0.000 1.025 190 V CB -0.322 31.363 31.823 -0.229 0.000 0.656 190 V HN 0.291 nan 8.190 nan 0.000 0.451 191 I N 0.836 121.323 120.570 -0.137 0.000 2.264 191 I HA -0.256 3.882 4.170 -0.053 0.000 0.248 191 I C 2.347 178.405 176.117 -0.098 0.000 1.111 191 I CA 1.552 62.794 61.300 -0.096 0.000 1.382 191 I CB -0.716 37.243 38.000 -0.068 0.000 1.060 191 I HN 0.426 nan 8.210 nan 0.000 0.418 192 N N 1.370 119.999 118.700 -0.119 0.000 2.058 192 N HA -0.119 4.589 4.740 -0.053 0.000 0.191 192 N C 1.982 177.249 175.510 -0.406 0.000 1.037 192 N CA 1.557 54.469 53.050 -0.230 0.000 0.848 192 N CB -0.973 37.417 38.487 -0.162 0.000 1.021 192 N HN 0.385 nan 8.380 nan 0.000 0.422 193 G N 1.134 109.782 108.800 -0.255 0.000 2.679 193 G HA2 -0.355 3.573 3.960 -0.053 0.000 0.222 193 G HA3 -0.355 3.573 3.960 -0.053 0.000 0.222 193 G C 1.904 176.750 174.900 -0.091 0.000 1.164 193 G CA 1.452 46.464 45.100 -0.147 0.000 0.769 193 G HN 0.407 nan 8.290 nan 0.000 0.610 194 C N 0.105 119.368 119.300 -0.061 0.000 2.432 194 C HA 0.079 4.507 4.460 -0.053 0.000 0.277 194 C C 3.003 178.038 174.990 0.075 0.000 1.249 194 C CA 0.839 59.892 59.018 0.057 0.000 1.725 194 C CB -1.185 26.623 27.740 0.113 0.000 2.028 194 C HN 0.469 nan 8.230 nan 0.000 0.477 195 L N 1.209 122.422 121.223 -0.017 0.000 2.083 195 L HA -0.147 4.161 4.340 -0.053 0.000 0.209 195 L C 2.889 179.728 176.870 -0.052 0.000 1.083 195 L CA 1.552 56.372 54.840 -0.034 0.000 0.752 195 L CB -0.864 41.154 42.059 -0.068 0.000 0.899 195 L HN 0.334 nan 8.230 nan 0.000 0.433 196 A N -0.350 122.394 122.820 -0.126 0.000 1.908 196 A HA -0.306 3.982 4.320 -0.053 0.000 0.218 196 A C 2.243 179.847 177.584 0.033 0.000 1.181 196 A CA 1.933 53.929 52.037 -0.067 0.000 0.627 196 A CB -0.960 17.977 19.000 -0.105 0.000 0.818 196 A HN 0.505 nan 8.150 nan 0.000 0.445 197 Y N 0.267 120.542 120.300 -0.042 0.000 2.242 197 Y HA -0.108 4.403 4.550 -0.064 0.000 0.291 197 Y C 1.916 177.809 175.900 -0.012 0.000 1.137 197 Y CA 1.520 59.610 58.100 -0.016 0.000 1.181 197 Y CB -0.267 38.186 38.460 -0.012 0.000 0.989 197 Y HN 0.255 nan 8.280 nan 0.000 0.527 198 I N 0.223 120.770 120.570 -0.039 0.000 2.454 198 I HA -0.265 3.873 4.170 -0.053 0.000 0.254 198 I C 1.116 177.136 176.117 -0.161 0.000 1.156 198 I CA 1.589 62.811 61.300 -0.130 0.000 1.433 198 I CB -0.253 37.736 38.000 -0.018 0.000 1.082 198 I HN 0.179 nan 8.210 nan 0.000 0.432 199 D N -0.394 119.940 120.400 -0.111 0.000 2.349 199 D HA 0.026 4.634 4.640 -0.053 0.000 0.214 199 D C -0.046 176.198 176.300 -0.093 0.000 1.063 199 D CA 0.667 54.617 54.000 -0.083 0.000 0.847 199 D CB 0.208 40.982 40.800 -0.042 0.000 0.933 199 D HN 0.133 nan 8.370 nan 0.000 0.513 200 D N 0.148 120.464 120.400 -0.139 0.000 2.474 200 D HA 0.023 4.631 4.640 -0.053 0.000 0.234 200 D C 0.768 176.947 176.300 -0.202 0.000 1.323 200 D CA -0.169 53.761 54.000 -0.117 0.000 0.915 200 D CB 0.745 41.523 40.800 -0.037 0.000 1.487 200 D HN -0.337 nan 8.370 nan 0.000 0.524 201 E N 0.873 120.890 120.200 -0.305 0.000 2.273 201 E HA -0.151 4.167 4.350 -0.053 0.000 0.198 201 E C 0.477 177.030 176.600 -0.077 0.000 1.002 201 E CA 0.990 57.164 56.400 -0.377 0.000 0.828 201 E CB 0.269 29.815 29.700 -0.257 0.000 0.747 201 E HN 0.541 nan 8.360 nan 0.000 0.491 202 D N 0.252 120.630 120.400 -0.037 0.000 2.339 202 D HA 0.062 4.670 4.640 -0.053 0.000 0.217 202 D C 1.018 177.346 176.300 0.047 0.000 1.050 202 D CA -0.236 53.777 54.000 0.021 0.000 0.856 202 D CB 0.174 40.978 40.800 0.007 0.000 0.922 202 D HN 0.208 nan 8.370 nan 0.000 0.518 203 I N 2.146 122.751 120.570 0.059 0.000 2.906 203 I HA -0.136 4.002 4.170 -0.053 0.000 0.302 203 I C 0.850 177.017 176.117 0.083 0.000 1.220 203 I CA 0.152 61.499 61.300 0.077 0.000 1.441 203 I CB 0.520 38.584 38.000 0.107 0.000 1.336 203 I HN -0.072 nan 8.210 nan 0.000 0.565 204 S N 6.488 122.223 115.700 0.059 0.000 2.624 204 S HA 0.203 4.641 4.470 -0.053 0.000 0.263 204 S C 1.176 175.804 174.600 0.047 0.000 1.287 204 S CA -0.524 57.706 58.200 0.049 0.000 0.990 204 S CB 1.300 64.522 63.200 0.037 0.000 0.950 204 S HN 0.694 nan 8.310 nan 0.000 0.561 205 I N 0.855 121.449 120.570 0.040 0.000 2.208 205 I HA -0.169 3.969 4.170 -0.053 0.000 0.245 205 I C 2.865 179.007 176.117 0.042 0.000 1.097 205 I CA 1.728 63.050 61.300 0.037 0.000 1.363 205 I CB -0.344 37.688 38.000 0.053 0.000 1.051 205 I HN 0.876 nan 8.210 nan 0.000 0.413 206 E N 0.500 120.724 120.200 0.041 0.000 2.085 206 E HA -0.220 4.098 4.350 -0.053 0.000 0.194 206 E C 2.243 178.852 176.600 0.015 0.000 0.994 206 E CA 1.294 57.713 56.400 0.032 0.000 0.801 206 E CB -0.241 29.474 29.700 0.025 0.000 0.743 206 E HN 0.574 nan 8.360 nan 0.000 0.453 207 G N 0.717 109.530 108.800 0.022 0.000 2.422 207 G HA2 -0.227 3.701 3.960 -0.053 0.000 0.218 207 G HA3 -0.227 3.701 3.960 -0.053 0.000 0.218 207 G C 1.526 176.450 174.900 0.041 0.000 1.146 207 G CA 0.408 45.521 45.100 0.021 0.000 0.769 207 G HN 0.173 nan 8.290 nan 0.000 0.547 208 L N -0.156 121.101 121.223 0.057 0.000 2.109 208 L HA 0.100 4.408 4.340 -0.053 0.000 0.207 208 L C 2.925 179.812 176.870 0.028 0.000 1.086 208 L CA 0.626 55.511 54.840 0.076 0.000 0.760 208 L CB -0.172 41.883 42.059 -0.007 0.000 0.910 208 L HN 0.200 nan 8.230 nan 0.000 0.437 209 M N -0.937 118.664 119.600 0.001 0.000 2.630 209 M HA -0.160 4.288 4.480 -0.053 0.000 0.254 209 M C 1.737 178.022 176.300 -0.025 0.000 1.092 209 M CA 1.084 56.395 55.300 0.018 0.000 1.087 209 M CB -0.274 32.379 32.600 0.088 0.000 1.453 209 M HN 0.255 nan 8.290 nan 0.000 0.509 210 E N -0.369 119.762 120.200 -0.116 0.000 2.153 210 E HA -0.186 4.132 4.350 -0.053 0.000 0.194 210 E C 1.753 178.163 176.600 -0.317 0.000 0.988 210 E CA 0.918 57.166 56.400 -0.252 0.000 0.811 210 E CB 0.150 29.617 29.700 -0.389 0.000 0.746 210 E HN 0.605 nan 8.360 nan 0.000 0.466 211 H N -1.140 117.922 119.070 -0.013 0.000 2.476 211 H HA 0.183 4.724 4.556 -0.024 0.000 0.292 211 H C 0.556 175.868 175.328 -0.027 0.000 1.019 211 H CA 0.563 56.599 56.048 -0.021 0.000 1.330 211 H CB 0.674 30.419 29.762 -0.030 0.000 1.451 211 H HN 0.039 nan 8.280 nan 0.000 0.535 212 I N 4.050 124.660 120.570 0.067 0.000 2.503 212 I HA 0.122 4.260 4.170 -0.053 0.000 0.277 212 I C -1.696 174.469 176.117 0.080 0.000 1.078 212 I CA -1.574 59.739 61.300 0.023 0.000 1.184 212 I CB 2.143 40.071 38.000 -0.120 0.000 1.353 212 I HN -0.084 nan 8.210 nan 0.000 0.490 213 P HA 0.081 nan 4.420 nan 0.000 0.233 213 P C 0.600 178.003 177.300 0.173 0.000 1.167 213 P CA 0.704 63.866 63.100 0.103 0.000 0.770 213 P CB 0.668 32.393 31.700 0.041 0.000 0.837 214 G N -0.956 107.980 108.800 0.226 0.000 2.336 214 G HA2 0.241 4.169 3.960 -0.053 0.000 0.300 214 G HA3 0.241 4.169 3.960 -0.053 0.000 0.300 214 G C -3.512 171.392 174.900 0.007 0.000 1.375 214 G CA -0.916 44.283 45.100 0.166 0.000 0.885 214 G HN -0.290 nan 8.290 nan 0.000 0.599 215 P HA 0.322 nan 4.420 nan 0.000 0.270 215 P C -0.862 175.954 177.300 -0.807 0.000 1.227 215 P CA 0.269 62.831 63.100 -0.895 0.000 0.788 215 P CB 0.680 31.735 31.700 -1.075 0.000 0.926 216 D N 0.497 120.354 120.400 -0.904 0.000 2.386 216 D HA 0.313 4.921 4.640 -0.053 0.000 0.247 216 D C -1.309 174.598 176.300 -0.655 0.000 1.336 216 D CA -0.433 53.191 54.000 -0.627 0.000 0.976 216 D CB -0.021 40.604 40.800 -0.291 0.000 1.257 216 D HN -0.045 nan 8.370 nan 0.000 0.570 217 F N 3.451 123.186 119.950 -0.359 0.000 2.389 217 F HA 0.317 4.818 4.527 -0.043 0.000 0.337 217 F C -0.870 174.733 175.800 -0.328 0.000 1.112 217 F CA -1.999 55.711 58.000 -0.482 0.000 1.192 217 F CB 0.585 39.292 39.000 -0.489 0.000 1.185 217 F HN 0.247 nan 8.300 nan 0.000 0.552 218 P HA -0.128 nan 4.420 nan 0.000 0.220 218 P C 0.970 178.287 177.300 0.029 0.000 1.148 218 P CA 1.577 64.632 63.100 -0.075 0.000 0.803 218 P CB -0.365 31.313 31.700 -0.037 0.000 0.782 219 T N -4.139 110.477 114.554 0.105 0.000 3.272 219 T HA 0.565 4.883 4.350 -0.053 0.000 0.250 219 T C 1.081 175.840 174.700 0.099 0.000 1.082 219 T CA 0.233 62.408 62.100 0.125 0.000 0.968 219 T CB -0.637 68.332 68.868 0.168 0.000 1.015 219 T HN 0.261 nan 8.240 nan 0.000 0.563 220 A N 1.744 124.619 122.820 0.091 0.000 5.218 220 A HA 0.082 4.370 4.320 -0.053 0.000 0.318 220 A C 1.364 179.020 177.584 0.120 0.000 1.887 220 A CA 1.748 53.834 52.037 0.081 0.000 0.712 220 A CB -2.062 16.967 19.000 0.048 0.000 1.343 220 A HN 2.371 nan 8.150 nan 0.000 0.377 221 A N -2.217 120.658 122.820 0.091 0.000 6.219 221 A HA 0.086 4.374 4.320 -0.053 0.000 0.263 221 A C 0.163 177.803 177.584 0.093 0.000 2.100 221 A CA 1.402 53.495 52.037 0.094 0.000 0.709 221 A CB -1.675 17.376 19.000 0.085 0.000 1.081 221 A HN 2.316 nan 8.150 nan 0.000 0.372 222 I N -0.896 119.727 120.570 0.088 0.000 2.608 222 I HA 0.537 4.676 4.170 -0.053 0.000 0.295 222 I C -0.330 175.837 176.117 0.084 0.000 1.049 222 I CA -0.423 60.916 61.300 0.066 0.000 1.063 222 I CB 1.878 39.898 38.000 0.034 0.000 1.248 222 I HN 0.544 nan 8.210 nan 0.000 0.424 223 I N 4.871 125.485 120.570 0.073 0.000 2.312 223 I HA 0.223 4.361 4.170 -0.053 0.000 0.290 223 I C -0.345 175.801 176.117 0.049 0.000 1.008 223 I CA -0.286 61.062 61.300 0.080 0.000 1.226 223 I CB 0.740 38.772 38.000 0.053 0.000 1.371 223 I HN 0.540 nan 8.210 nan 0.000 0.468 224 N N 5.373 124.110 118.700 0.061 0.000 2.411 224 N HA 0.521 5.229 4.740 -0.053 0.000 0.259 224 N C -0.036 175.507 175.510 0.054 0.000 1.103 224 N CA 0.081 53.146 53.050 0.025 0.000 0.954 224 N CB 1.109 39.581 38.487 -0.025 0.000 1.085 224 N HN 0.873 nan 8.380 nan 0.000 0.485 225 G N 1.389 110.204 108.800 0.025 0.000 3.190 225 G HA2 -0.199 3.729 3.960 -0.053 0.000 0.686 225 G HA3 -0.199 3.729 3.960 -0.053 0.000 0.686 225 G C 0.249 175.168 174.900 0.032 0.000 1.033 225 G CA -0.803 44.313 45.100 0.028 0.000 0.797 225 G HN 0.651 nan 8.290 nan 0.000 0.567 226 R N 1.815 122.323 120.500 0.013 0.000 2.280 226 R HA 0.222 4.530 4.340 -0.053 0.000 0.195 226 R C 2.958 179.256 176.300 -0.003 0.000 0.935 226 R CA 1.098 57.198 56.100 -0.001 0.000 1.033 226 R CB -0.078 30.223 30.300 0.001 0.000 0.964 226 R HN 0.717 nan 8.270 nan 0.000 0.489 227 R N 1.219 121.727 120.500 0.014 0.000 2.083 227 R HA -0.043 4.265 4.340 -0.053 0.000 0.237 227 R C 2.309 178.613 176.300 0.006 0.000 1.137 227 R CA 1.800 57.909 56.100 0.015 0.000 0.951 227 R CB -2.012 28.303 30.300 0.025 0.000 0.851 227 R HN 0.445 nan 8.270 nan 0.000 0.434 228 G N 1.044 109.858 108.800 0.024 0.000 2.476 228 G HA2 -0.223 3.705 3.960 -0.053 0.000 0.218 228 G HA3 -0.223 3.705 3.960 -0.053 0.000 0.218 228 G C 1.736 176.585 174.900 -0.084 0.000 1.164 228 G CA 1.212 46.312 45.100 0.000 0.000 0.768 228 G HN 0.550 nan 8.290 nan 0.000 0.560 229 I N -0.003 120.489 120.570 -0.129 0.000 2.353 229 I HA -0.065 4.073 4.170 -0.053 0.000 0.248 229 I C 2.696 178.593 176.117 -0.367 0.000 1.119 229 I CA 0.908 62.014 61.300 -0.322 0.000 1.417 229 I CB -0.184 37.657 38.000 -0.265 0.000 1.078 229 I HN 0.151 nan 8.210 nan 0.000 0.421 230 E N 1.808 121.929 120.200 -0.132 0.000 2.047 230 E HA -0.250 4.068 4.350 -0.053 0.000 0.191 230 E C 1.954 178.544 176.600 -0.016 0.000 0.987 230 E CA 1.852 58.237 56.400 -0.026 0.000 0.799 230 E CB 0.070 29.778 29.700 0.012 0.000 0.752 230 E HN 0.709 nan 8.360 nan 0.000 0.449 231 E N -0.076 120.104 120.200 -0.033 0.000 2.158 231 E HA -0.011 4.307 4.350 -0.053 0.000 0.191 231 E C 2.075 178.669 176.600 -0.009 0.000 0.982 231 E CA 0.853 57.250 56.400 -0.005 0.000 0.823 231 E CB -0.258 29.443 29.700 0.002 0.000 0.766 231 E HN 0.171 nan 8.360 nan 0.000 0.468 232 A N 1.111 123.891 122.820 -0.068 0.000 1.883 232 A HA -0.173 4.116 4.320 -0.053 0.000 0.217 232 A C 1.726 179.331 177.584 0.035 0.000 1.186 232 A CA 1.340 53.340 52.037 -0.062 0.000 0.624 232 A CB -0.852 18.049 19.000 -0.164 0.000 0.822 232 A HN 0.357 nan 8.150 nan 0.000 0.444 233 Y N -0.843 119.470 120.300 0.022 0.000 2.457 233 Y HA 0.062 4.587 4.550 -0.042 0.000 0.292 233 Y C 2.396 178.295 175.900 -0.002 0.000 1.125 233 Y CA 0.771 58.874 58.100 0.005 0.000 1.254 233 Y CB -0.426 38.035 38.460 0.002 0.000 1.012 233 Y HN 0.352 nan 8.280 nan 0.000 0.555 234 R N -0.223 120.366 120.500 0.147 0.000 2.112 234 R HA -0.057 4.251 4.340 -0.053 0.000 0.216 234 R C 1.580 177.915 176.300 0.059 0.000 1.080 234 R CA 1.755 57.907 56.100 0.088 0.000 0.996 234 R CB 0.086 30.425 30.300 0.064 0.000 0.902 234 R HN 0.387 nan 8.270 nan 0.000 0.449 235 T N -5.302 109.284 114.554 0.053 0.000 2.975 235 T HA 0.279 4.597 4.350 -0.053 0.000 0.261 235 T C 1.188 175.909 174.700 0.035 0.000 0.984 235 T CA 0.469 62.590 62.100 0.035 0.000 0.911 235 T CB 1.225 70.108 68.868 0.025 0.000 1.127 235 T HN 0.322 nan 8.240 nan 0.000 0.514 236 G N 2.045 110.876 108.800 0.053 0.000 2.253 236 G HA2 -0.221 3.707 3.960 -0.053 0.000 0.251 236 G HA3 -0.221 3.707 3.960 -0.053 0.000 0.251 236 G C 0.098 175.026 174.900 0.046 0.000 0.998 236 G CA -0.039 45.094 45.100 0.055 0.000 0.621 236 G HN 0.750 nan 8.290 nan 0.000 0.524 237 R N -0.071 120.447 120.500 0.030 0.000 2.621 237 R HA 0.668 4.976 4.340 -0.053 0.000 0.292 237 R C -0.047 176.258 176.300 0.009 0.000 0.969 237 R CA -0.176 55.935 56.100 0.018 0.000 0.887 237 R CB 2.231 32.536 30.300 0.009 0.000 1.180 237 R HN 1.013 nan 8.270 nan 0.000 0.450 238 G N 1.591 110.394 108.800 0.004 0.000 2.404 238 G HA2 0.142 4.070 3.960 -0.053 0.000 0.298 238 G HA3 0.142 4.070 3.960 -0.053 0.000 0.298 238 G C -1.846 173.050 174.900 -0.007 0.000 1.577 238 G CA -0.784 44.311 45.100 -0.008 0.000 0.847 238 G HN 0.344 nan 8.290 nan 0.000 0.598 239 K N -0.058 120.326 120.400 -0.025 0.000 2.138 239 K HA 0.780 5.068 4.320 -0.053 0.000 0.263 239 K C -0.138 176.396 176.600 -0.110 0.000 0.965 239 K CA -0.675 55.561 56.287 -0.086 0.000 0.868 239 K CB 1.883 34.295 32.500 -0.146 0.000 1.083 239 K HN 0.994 nan 8.250 nan 0.000 0.443 240 V N 0.468 120.284 119.914 -0.163 0.000 3.007 240 V HA 0.534 4.622 4.120 -0.053 0.000 0.311 240 V C -1.713 174.232 176.094 -0.249 0.000 1.120 240 V CA -0.993 61.249 62.300 -0.096 0.000 0.980 240 V CB 1.253 33.085 31.823 0.015 0.000 1.033 240 V HN 0.651 nan 8.190 nan 0.000 0.429 241 Y N 3.156 123.490 120.300 0.057 0.000 2.331 241 Y HA 0.752 5.270 4.550 -0.054 0.000 0.338 241 Y C 0.295 176.220 175.900 0.043 0.000 0.992 241 Y CA -0.988 57.139 58.100 0.046 0.000 1.121 241 Y CB 1.507 39.973 38.460 0.010 0.000 1.184 241 Y HN 0.568 nan 8.280 nan 0.000 0.469 242 I N 4.153 124.813 120.570 0.150 0.000 2.359 242 I HA 0.521 4.659 4.170 -0.053 0.000 0.294 242 I C -0.146 176.018 176.117 0.077 0.000 0.987 242 I CA -0.819 60.538 61.300 0.093 0.000 1.225 242 I CB 1.588 39.579 38.000 -0.014 0.000 1.366 242 I HN 0.512 nan 8.210 nan 0.000 0.466 243 R N 4.607 125.139 120.500 0.054 0.000 2.599 243 R HA 0.726 5.034 4.340 -0.053 0.000 0.295 243 R C -0.423 175.930 176.300 0.088 0.000 0.963 243 R CA -0.578 55.536 56.100 0.024 0.000 0.883 243 R CB 1.833 32.060 30.300 -0.122 0.000 1.171 243 R HN 0.810 nan 8.270 nan 0.000 0.450 244 A N 3.171 126.101 122.820 0.183 0.000 2.577 244 A HA -0.015 4.274 4.320 -0.053 0.000 0.233 244 A C -0.084 177.619 177.584 0.198 0.000 1.076 244 A CA 0.212 52.365 52.037 0.193 0.000 0.767 244 A CB 0.164 19.293 19.000 0.216 0.000 1.017 244 A HN 0.839 nan 8.150 nan 0.000 0.511 245 R N 0.869 121.467 120.500 0.165 0.000 2.215 245 R HA 0.545 4.853 4.340 -0.053 0.000 0.336 245 R C -0.739 175.694 176.300 0.222 0.000 0.996 245 R CA 0.410 56.615 56.100 0.175 0.000 0.847 245 R CB 0.485 30.866 30.300 0.135 0.000 1.127 245 R HN 1.006 nan 8.270 nan 0.000 0.465 246 A N 4.464 127.418 122.820 0.223 0.000 2.442 246 A HA 0.363 4.651 4.320 -0.053 0.000 0.284 246 A C -1.389 176.291 177.584 0.160 0.000 1.058 246 A CA -1.006 51.131 52.037 0.166 0.000 0.738 246 A CB 1.186 20.220 19.000 0.056 0.000 1.242 246 A HN 0.812 nan 8.150 nan 0.000 0.421 247 E N 1.098 121.394 120.200 0.159 0.000 2.280 247 E HA 0.592 4.910 4.350 -0.053 0.000 0.264 247 E C -0.463 176.172 176.600 0.058 0.000 1.064 247 E CA -0.911 55.553 56.400 0.106 0.000 0.900 247 E CB 0.651 30.411 29.700 0.100 0.000 1.123 247 E HN 0.220 nan 8.360 nan 0.000 0.418 248 V N 2.106 122.045 119.914 0.042 0.000 2.432 248 V HA 0.138 4.227 4.120 -0.053 0.000 0.271 248 V C 0.194 176.303 176.094 0.025 0.000 1.046 248 V CA -0.427 61.884 62.300 0.018 0.000 0.945 248 V CB 0.104 31.935 31.823 0.012 0.000 0.992 248 V HN 0.699 nan 8.190 nan 0.000 0.471 249 E N 5.015 125.226 120.200 0.019 0.000 2.242 249 E HA 0.674 4.992 4.350 -0.053 0.000 0.275 249 E C -1.385 175.221 176.600 0.010 0.000 1.002 249 E CA -0.753 55.660 56.400 0.021 0.000 0.841 249 E CB 2.213 31.932 29.700 0.032 0.000 1.109 249 E HN 0.301 nan 8.360 nan 0.000 0.394 250 V N 2.060 121.980 119.914 0.011 0.000 2.495 250 V HA 0.130 4.219 4.120 -0.053 0.000 0.298 250 V C -0.246 175.852 176.094 0.006 0.000 1.031 250 V CA -0.890 61.414 62.300 0.007 0.000 0.871 250 V CB 1.653 33.480 31.823 0.007 0.000 0.988 250 V HN 0.772 nan 8.190 nan 0.000 0.432 251 D N 3.238 123.640 120.400 0.003 0.000 2.312 251 D HA 0.315 4.923 4.640 -0.053 0.000 0.252 251 D C 0.884 177.186 176.300 0.003 0.000 1.150 251 D CA 0.195 54.197 54.000 0.003 0.000 0.870 251 D CB 2.189 42.990 40.800 0.001 0.000 1.153 251 D HN 0.611 nan 8.370 nan 0.000 0.457 252 A N 3.903 126.726 122.820 0.004 0.000 2.067 252 A HA -0.034 4.254 4.320 -0.053 0.000 0.219 252 A C 2.035 179.620 177.584 0.002 0.000 1.158 252 A CA 1.973 54.012 52.037 0.004 0.000 0.661 252 A CB -0.299 18.704 19.000 0.004 0.000 0.801 252 A HN 0.644 nan 8.150 nan 0.000 0.452 253 K N -0.747 119.654 120.400 0.002 0.000 2.102 253 K HA 0.014 4.302 4.320 -0.053 0.000 0.206 253 K C 2.318 178.918 176.600 0.000 0.000 1.031 253 K CA 1.843 58.130 56.287 0.001 0.000 0.962 253 K CB -1.694 30.806 32.500 0.001 0.000 0.811 253 K HN 0.683 nan 8.250 nan 0.000 0.453 254 T N -3.505 111.049 114.554 -0.000 0.000 2.701 254 T HA 0.218 4.536 4.350 -0.053 0.000 0.263 254 T C 1.982 176.681 174.700 -0.001 0.000 1.040 254 T CA 2.119 64.218 62.100 -0.001 0.000 1.147 254 T CB -0.459 68.407 68.868 -0.002 0.000 0.865 254 T HN 1.625 nan 8.240 nan 0.000 0.426 255 G N 1.130 109.929 108.800 -0.001 0.000 2.176 255 G HA2 -0.261 3.667 3.960 -0.053 0.000 0.232 255 G HA3 -0.261 3.667 3.960 -0.053 0.000 0.232 255 G C 0.231 175.130 174.900 -0.002 0.000 0.986 255 G CA 0.154 45.253 45.100 -0.001 0.000 0.643 255 G HN 0.835 nan 8.290 nan 0.000 0.522 256 R N 1.657 122.155 120.500 -0.003 0.000 2.523 256 R HA 0.325 4.633 4.340 -0.053 0.000 0.281 256 R C 0.177 176.474 176.300 -0.005 0.000 0.969 256 R CA 0.759 56.856 56.100 -0.005 0.000 1.093 256 R CB 0.146 30.442 30.300 -0.006 0.000 0.917 256 R HN 0.469 nan 8.270 nan 0.000 0.408 257 E N 2.608 122.803 120.200 -0.007 0.000 2.156 257 E HA 0.236 4.554 4.350 -0.053 0.000 0.279 257 E C -0.899 175.692 176.600 -0.015 0.000 0.965 257 E CA -0.491 55.904 56.400 -0.009 0.000 0.789 257 E CB 1.888 31.583 29.700 -0.009 0.000 1.098 257 E HN 0.567 nan 8.360 nan 0.000 0.397 258 T N 3.280 117.825 114.554 -0.015 0.000 2.965 258 T HA 0.359 4.677 4.350 -0.053 0.000 0.306 258 T C 0.119 174.802 174.700 -0.028 0.000 0.991 258 T CA -0.579 61.507 62.100 -0.024 0.000 1.001 258 T CB 0.520 69.375 68.868 -0.021 0.000 0.984 258 T HN 0.305 nan 8.240 nan 0.000 0.446 259 I N 3.559 124.104 120.570 -0.043 0.000 2.496 259 I HA 0.315 4.453 4.170 -0.053 0.000 0.285 259 I C -0.153 175.917 176.117 -0.078 0.000 1.080 259 I CA -0.217 61.049 61.300 -0.056 0.000 1.404 259 I CB 0.593 38.545 38.000 -0.080 0.000 1.403 259 I HN 0.499 nan 8.210 nan 0.000 0.539 260 I N 6.766 127.282 120.570 -0.090 0.000 2.433 260 I HA 0.290 4.428 4.170 -0.053 0.000 0.292 260 I C -0.632 175.322 176.117 -0.271 0.000 1.001 260 I CA -0.667 60.517 61.300 -0.193 0.000 1.119 260 I CB 1.925 39.789 38.000 -0.227 0.000 1.289 260 I HN 0.149 nan 8.210 nan 0.000 0.438 261 V N 6.035 125.782 119.914 -0.278 0.000 2.347 261 V HA 0.253 4.341 4.120 -0.053 0.000 0.280 261 V C 0.636 176.578 176.094 -0.253 0.000 1.021 261 V CA -0.442 61.742 62.300 -0.194 0.000 0.847 261 V CB 0.730 32.494 31.823 -0.099 0.000 0.990 261 V HN 0.733 nan 8.190 nan 0.000 0.444 262 H N 2.566 121.646 119.070 0.016 0.000 2.553 262 H HA 0.335 4.860 4.556 -0.053 0.000 0.276 262 H C 0.076 175.418 175.328 0.022 0.000 0.979 262 H CA 0.347 56.406 56.048 0.018 0.000 1.268 262 H CB 1.287 31.062 29.762 0.021 0.000 1.450 262 H HN 0.617 nan 8.280 nan 0.000 0.527 263 E N 1.108 121.399 120.200 0.152 0.000 2.343 263 E HA 0.420 4.738 4.350 -0.053 0.000 0.278 263 E C -0.681 175.968 176.600 0.082 0.000 0.910 263 E CA -0.443 56.020 56.400 0.105 0.000 0.757 263 E CB 3.241 33.006 29.700 0.108 0.000 1.218 263 E HN 0.144 nan 8.360 nan 0.000 0.435 264 I N -2.139 118.465 120.570 0.058 0.000 3.067 264 I HA 0.715 4.853 4.170 -0.053 0.000 0.312 264 I C -2.689 173.445 176.117 0.028 0.000 1.073 264 I CA -3.086 58.240 61.300 0.045 0.000 1.016 264 I CB 1.659 39.670 38.000 0.018 0.000 1.227 264 I HN 0.201 nan 8.210 nan 0.000 0.456 265 P HA 0.044 nan 4.420 nan 0.000 0.272 265 P C -1.106 176.153 177.300 -0.068 0.000 1.230 265 P CA 0.118 63.183 63.100 -0.057 0.000 0.788 265 P CB 0.178 31.854 31.700 -0.041 0.000 0.949 266 Y N 2.216 122.267 120.300 -0.414 0.000 2.712 266 Y HA -0.073 4.449 4.550 -0.047 0.000 0.333 266 Y C 1.409 177.213 175.900 -0.160 0.000 1.225 266 Y CA 0.923 58.805 58.100 -0.364 0.000 1.499 266 Y CB -0.297 37.651 38.460 -0.854 0.000 1.288 266 Y HN 0.592 nan 8.280 nan 0.000 0.575 267 Q N 0.832 120.423 119.800 -0.349 0.000 2.342 267 Q HA -0.170 4.138 4.340 -0.053 0.000 0.196 267 Q C -0.734 175.167 176.000 -0.165 0.000 0.629 267 Q CA 0.785 56.373 55.803 -0.358 0.000 1.365 267 Q CB -1.778 26.691 28.738 -0.449 0.000 1.406 267 Q HN 0.392 nan 8.270 nan 0.000 0.840 268 V N 2.112 121.962 119.914 -0.107 0.000 2.461 268 V HA 0.184 4.272 4.120 -0.053 0.000 0.275 268 V C 0.585 176.626 176.094 -0.088 0.000 1.047 268 V CA -0.492 61.761 62.300 -0.078 0.000 0.955 268 V CB 1.454 33.247 31.823 -0.050 0.000 0.988 268 V HN 0.200 nan 8.190 nan 0.000 0.471 269 N N 4.086 122.732 118.700 -0.089 0.000 2.452 269 N HA 0.038 4.746 4.740 -0.053 0.000 0.266 269 N C 0.995 176.451 175.510 -0.091 0.000 1.175 269 N CA 0.110 53.097 53.050 -0.105 0.000 0.945 269 N CB 1.014 39.449 38.487 -0.087 0.000 1.063 269 N HN 0.781 nan 8.380 nan 0.000 0.472 270 K N 4.047 124.382 120.400 -0.110 0.000 2.057 270 K HA -0.082 4.206 4.320 -0.053 0.000 0.206 270 K C 1.576 178.132 176.600 -0.073 0.000 1.050 270 K CA 1.460 57.695 56.287 -0.086 0.000 0.935 270 K CB -0.091 32.352 32.500 -0.094 0.000 0.715 270 K HN 0.557 nan 8.250 nan 0.000 0.439 271 A N 1.166 123.939 122.820 -0.079 0.000 1.930 271 A HA -0.091 4.197 4.320 -0.053 0.000 0.217 271 A C 2.135 179.688 177.584 -0.052 0.000 1.175 271 A CA 1.298 53.298 52.037 -0.062 0.000 0.627 271 A CB -0.424 18.539 19.000 -0.060 0.000 0.815 271 A HN 0.320 nan 8.150 nan 0.000 0.443 272 R N -1.220 119.248 120.500 -0.054 0.000 2.090 272 R HA -0.046 4.262 4.340 -0.053 0.000 0.228 272 R C 2.103 178.379 176.300 -0.040 0.000 1.110 272 R CA 1.219 57.293 56.100 -0.044 0.000 0.973 272 R CB -0.409 29.865 30.300 -0.043 0.000 0.869 272 R HN 0.515 nan 8.270 nan 0.000 0.440 273 L N 1.163 122.360 121.223 -0.043 0.000 2.046 273 L HA -0.155 4.153 4.340 -0.053 0.000 0.208 273 L C 1.876 178.722 176.870 -0.039 0.000 1.077 273 L CA 1.720 56.537 54.840 -0.038 0.000 0.747 273 L CB -0.278 41.758 42.059 -0.039 0.000 0.896 273 L HN 0.123 nan 8.230 nan 0.000 0.432 274 I N -0.519 120.025 120.570 -0.043 0.000 2.179 274 I HA -0.288 3.850 4.170 -0.053 0.000 0.242 274 I C 2.448 178.544 176.117 -0.037 0.000 1.088 274 I CA 1.497 62.772 61.300 -0.042 0.000 1.357 274 I CB -0.445 37.529 38.000 -0.044 0.000 1.051 274 I HN 0.368 nan 8.210 nan 0.000 0.409 275 E N 0.691 120.871 120.200 -0.034 0.000 2.097 275 E HA -0.281 4.038 4.350 -0.053 0.000 0.196 275 E C 2.202 178.785 176.600 -0.027 0.000 1.000 275 E CA 1.196 57.578 56.400 -0.029 0.000 0.804 275 E CB -0.077 29.606 29.700 -0.028 0.000 0.740 275 E HN 0.243 nan 8.360 nan 0.000 0.454 276 K N 0.888 121.271 120.400 -0.028 0.000 2.026 276 K HA -0.134 4.154 4.320 -0.053 0.000 0.208 276 K C 2.080 178.664 176.600 -0.026 0.000 1.048 276 K CA 1.015 57.288 56.287 -0.025 0.000 0.929 276 K CB -0.309 32.178 32.500 -0.023 0.000 0.713 276 K HN 0.169 nan 8.250 nan 0.000 0.439 277 I N 0.799 121.351 120.570 -0.031 0.000 2.163 277 I HA -0.284 3.854 4.170 -0.053 0.000 0.243 277 I C 2.444 178.543 176.117 -0.031 0.000 1.085 277 I CA 1.328 62.607 61.300 -0.035 0.000 1.347 277 I CB -0.477 37.497 38.000 -0.044 0.000 1.044 277 I HN 0.065 nan 8.210 nan 0.000 0.408 278 A N 0.170 122.972 122.820 -0.030 0.000 1.948 278 A HA -0.286 4.002 4.320 -0.053 0.000 0.220 278 A C 2.361 179.932 177.584 -0.023 0.000 1.177 278 A CA 2.173 54.194 52.037 -0.026 0.000 0.636 278 A CB -0.642 18.343 19.000 -0.026 0.000 0.815 278 A HN 0.565 nan 8.150 nan 0.000 0.449 279 E N -0.361 119.826 120.200 -0.022 0.000 2.122 279 E HA -0.052 4.266 4.350 -0.053 0.000 0.190 279 E C 1.892 178.482 176.600 -0.017 0.000 0.977 279 E CA 0.561 56.950 56.400 -0.018 0.000 0.820 279 E CB -0.143 29.547 29.700 -0.018 0.000 0.770 279 E HN 0.623 nan 8.360 nan 0.000 0.462 280 L N 0.524 121.736 121.223 -0.019 0.000 2.131 280 L HA -0.162 4.146 4.340 -0.053 0.000 0.210 280 L C 2.438 179.297 176.870 -0.018 0.000 1.092 280 L CA 0.562 55.391 54.840 -0.017 0.000 0.759 280 L CB -0.226 41.822 42.059 -0.019 0.000 0.903 280 L HN 0.081 nan 8.230 nan 0.000 0.435 281 V N -0.766 119.136 119.914 -0.020 0.000 2.323 281 V HA -0.217 3.871 4.120 -0.053 0.000 0.244 281 V C 2.576 178.660 176.094 -0.017 0.000 1.041 281 V CA 1.351 63.639 62.300 -0.020 0.000 1.025 281 V CB -0.475 31.334 31.823 -0.023 0.000 0.656 281 V HN 0.337 nan 8.190 nan 0.000 0.451 282 K N 0.620 121.011 120.400 -0.016 0.000 2.032 282 K HA -0.252 4.036 4.320 -0.053 0.000 0.218 282 K C 1.792 178.385 176.600 -0.012 0.000 1.054 282 K CA 2.060 58.339 56.287 -0.014 0.000 0.941 282 K CB -0.524 31.968 32.500 -0.014 0.000 0.720 282 K HN 0.589 nan 8.250 nan 0.000 0.449 283 E N 0.550 120.742 120.200 -0.012 0.000 2.485 283 E HA -0.047 4.271 4.350 -0.053 0.000 0.194 283 E C 0.018 176.612 176.600 -0.010 0.000 1.098 283 E CA -0.052 56.342 56.400 -0.010 0.000 0.878 283 E CB 0.095 29.789 29.700 -0.010 0.000 0.939 283 E HN 0.050 nan 8.360 nan 0.000 0.503 284 K N -0.568 119.825 120.400 -0.011 0.000 3.013 284 K HA -0.307 3.981 4.320 -0.053 0.000 0.275 284 K C 0.999 177.593 176.600 -0.010 0.000 1.086 284 K CA 1.411 57.691 56.287 -0.011 0.000 0.814 284 K CB -1.692 30.803 32.500 -0.009 0.000 1.212 284 K HN 0.414 nan 8.250 nan 0.000 0.468 285 R N -0.542 119.952 120.500 -0.010 0.000 2.189 285 R HA 0.033 4.341 4.340 -0.053 0.000 0.223 285 R C 0.545 176.839 176.300 -0.010 0.000 1.092 285 R CA 1.281 57.376 56.100 -0.009 0.000 0.989 285 R CB 0.398 30.693 30.300 -0.008 0.000 0.876 285 R HN 0.265 nan 8.270 nan 0.000 0.457 286 V N 0.714 120.620 119.914 -0.014 0.000 2.577 286 V HA 0.255 4.344 4.120 -0.053 0.000 0.303 286 V C -0.554 175.528 176.094 -0.019 0.000 1.042 286 V CA -0.866 61.423 62.300 -0.017 0.000 0.872 286 V CB 1.956 33.765 31.823 -0.024 0.000 0.998 286 V HN 0.076 nan 8.190 nan 0.000 0.423 287 E N 1.942 122.132 120.200 -0.017 0.000 2.239 287 E HA 0.694 5.012 4.350 -0.053 0.000 0.261 287 E C 0.818 177.406 176.600 -0.020 0.000 1.016 287 E CA 0.152 56.542 56.400 -0.017 0.000 0.882 287 E CB 1.708 31.400 29.700 -0.013 0.000 1.190 287 E HN 1.060 nan 8.360 nan 0.000 0.415 288 G N 1.062 109.851 108.800 -0.019 0.000 2.134 288 G HA2 -0.217 3.711 3.960 -0.053 0.000 0.209 288 G HA3 -0.217 3.711 3.960 -0.053 0.000 0.209 288 G C -0.211 174.675 174.900 -0.023 0.000 0.993 288 G CA -0.360 44.728 45.100 -0.020 0.000 0.669 288 G HN 0.349 nan 8.290 nan 0.000 0.519 289 I N 1.967 122.522 120.570 -0.024 0.000 2.382 289 I HA 0.274 4.412 4.170 -0.053 0.000 0.285 289 I C 1.529 177.631 176.117 -0.024 0.000 1.007 289 I CA -0.134 61.150 61.300 -0.028 0.000 1.142 289 I CB 1.725 39.705 38.000 -0.033 0.000 1.289 289 I HN 0.144 nan 8.210 nan 0.000 0.453 290 S N 4.402 120.088 115.700 -0.023 0.000 2.395 290 S HA 0.295 4.733 4.470 -0.053 0.000 0.225 290 S C 0.752 175.339 174.600 -0.021 0.000 1.027 290 S CA 0.173 58.361 58.200 -0.020 0.000 0.965 290 S CB 0.207 63.396 63.200 -0.018 0.000 0.812 290 S HN 0.664 nan 8.310 nan 0.000 0.482 291 A N 0.407 123.212 122.820 -0.025 0.000 2.574 291 A HA 0.731 5.020 4.320 -0.053 0.000 0.297 291 A C -1.865 175.700 177.584 -0.032 0.000 1.062 291 A CA -0.653 51.369 52.037 -0.026 0.000 0.686 291 A CB 1.510 20.496 19.000 -0.023 0.000 1.285 291 A HN 0.371 nan 8.150 nan 0.000 0.403 292 L N 1.518 122.721 121.223 -0.032 0.000 2.446 292 L HA 0.731 5.039 4.340 -0.053 0.000 0.268 292 L C -0.585 176.264 176.870 -0.036 0.000 0.975 292 L CA 0.029 54.847 54.840 -0.037 0.000 0.848 292 L CB 1.149 43.186 42.059 -0.037 0.000 1.225 292 L HN 0.761 nan 8.230 nan 0.000 0.410 293 R N 2.736 123.213 120.500 -0.039 0.000 2.574 293 R HA 0.359 4.667 4.340 -0.053 0.000 0.288 293 R C -1.526 174.749 176.300 -0.042 0.000 1.004 293 R CA -0.938 55.140 56.100 -0.036 0.000 0.895 293 R CB 2.088 32.368 30.300 -0.032 0.000 1.191 293 R HN 0.542 nan 8.270 nan 0.000 0.444 294 D N 2.303 122.680 120.400 -0.038 0.000 2.339 294 D HA 0.058 4.666 4.640 -0.053 0.000 0.241 294 D C -0.127 176.153 176.300 -0.034 0.000 1.183 294 D CA 0.145 54.121 54.000 -0.041 0.000 0.859 294 D CB 0.958 41.734 40.800 -0.039 0.000 1.067 294 D HN 0.496 nan 8.370 nan 0.000 0.484 295 E N 1.584 121.762 120.200 -0.036 0.000 2.496 295 E HA 0.120 4.438 4.350 -0.053 0.000 0.200 295 E C -0.075 176.513 176.600 -0.020 0.000 1.016 295 E CA -0.311 56.074 56.400 -0.026 0.000 0.962 295 E CB 0.565 30.250 29.700 -0.026 0.000 1.071 295 E HN 0.271 nan 8.360 nan 0.000 0.457 296 S N 2.181 117.868 115.700 -0.022 0.000 2.572 296 S HA 0.092 4.530 4.470 -0.053 0.000 0.279 296 S C 0.027 174.626 174.600 -0.003 0.000 1.341 296 S CA -0.051 58.142 58.200 -0.012 0.000 1.043 296 S CB 0.512 63.701 63.200 -0.018 0.000 0.887 296 S HN 0.326 nan 8.310 nan 0.000 0.516 297 D N 0.389 120.794 120.400 0.009 0.000 2.781 297 D HA 0.534 5.142 4.640 -0.053 0.000 0.295 297 D C 0.882 177.197 176.300 0.025 0.000 1.143 297 D CA -0.595 53.413 54.000 0.014 0.000 1.076 297 D CB -0.244 40.566 40.800 0.015 0.000 1.444 297 D HN 0.292 nan 8.370 nan 0.000 0.567 298 K N -0.532 119.886 120.400 0.029 0.000 2.286 298 K HA -0.098 4.190 4.320 -0.053 0.000 0.203 298 K C 0.685 177.310 176.600 0.042 0.000 1.045 298 K CA 2.053 58.364 56.287 0.040 0.000 0.935 298 K CB -1.095 31.428 32.500 0.039 0.000 0.737 298 K HN 0.587 nan 8.250 nan 0.000 0.460 299 D N -0.501 119.921 120.400 0.036 0.000 2.615 299 D HA 0.368 4.976 4.640 -0.053 0.000 0.236 299 D C 0.443 176.768 176.300 0.042 0.000 1.233 299 D CA 0.627 54.649 54.000 0.038 0.000 0.829 299 D CB -0.003 40.817 40.800 0.033 0.000 1.024 299 D HN 0.593 nan 8.370 nan 0.000 0.490 300 G N 0.986 109.812 108.800 0.044 0.000 2.465 300 G HA2 -0.082 3.846 3.960 -0.053 0.000 0.681 300 G HA3 -0.082 3.846 3.960 -0.053 0.000 0.681 300 G C -0.902 174.024 174.900 0.043 0.000 1.340 300 G CA -1.064 44.067 45.100 0.052 0.000 0.884 300 G HN 0.118 nan 8.290 nan 0.000 0.650 301 M N 1.175 120.804 119.600 0.048 0.000 2.217 301 M HA 0.648 5.096 4.480 -0.053 0.000 0.354 301 M C 0.486 176.785 176.300 -0.002 0.000 1.225 301 M CA -0.193 55.119 55.300 0.021 0.000 1.137 301 M CB 0.496 33.111 32.600 0.025 0.000 1.576 301 M HN 0.626 nan 8.290 nan 0.000 0.461 302 R N 6.118 126.593 120.500 -0.042 0.000 2.985 302 R HA 0.376 4.684 4.340 -0.053 0.000 0.259 302 R C -2.084 174.160 176.300 -0.093 0.000 1.815 302 R CA -0.365 55.678 56.100 -0.094 0.000 1.278 302 R CB 0.529 30.794 30.300 -0.057 0.000 1.403 302 R HN 0.769 nan 8.270 nan 0.000 0.534 303 I N 3.917 124.420 120.570 -0.111 0.000 2.325 303 I HA 0.224 4.362 4.170 -0.053 0.000 0.291 303 I C 0.089 176.145 176.117 -0.103 0.000 1.019 303 I CA -0.818 60.428 61.300 -0.091 0.000 1.302 303 I CB 1.766 39.716 38.000 -0.083 0.000 1.401 303 I HN 0.122 nan 8.210 nan 0.000 0.485 304 V N 8.049 127.916 119.914 -0.079 0.000 2.383 304 V HA 0.368 4.456 4.120 -0.053 0.000 0.275 304 V C 0.175 176.231 176.094 -0.064 0.000 1.036 304 V CA -0.297 61.960 62.300 -0.072 0.000 0.889 304 V CB 1.165 32.955 31.823 -0.055 0.000 0.985 304 V HN 0.487 nan 8.190 nan 0.000 0.459 305 I N 4.337 124.866 120.570 -0.067 0.000 2.537 305 I HA 0.346 4.484 4.170 -0.053 0.000 0.276 305 I C 0.149 176.235 176.117 -0.051 0.000 1.063 305 I CA -0.266 60.997 61.300 -0.061 0.000 1.144 305 I CB 1.394 39.349 38.000 -0.075 0.000 1.252 305 I HN 0.649 nan 8.210 nan 0.000 0.480 306 E N 5.445 125.620 120.200 -0.041 0.000 2.259 306 E HA 0.306 4.624 4.350 -0.053 0.000 0.281 306 E C -0.899 175.682 176.600 -0.031 0.000 1.037 306 E CA -0.510 55.870 56.400 -0.033 0.000 0.854 306 E CB 1.275 30.958 29.700 -0.027 0.000 1.051 306 E HN 0.315 nan 8.360 nan 0.000 0.409 307 V N 5.776 125.673 119.914 -0.028 0.000 2.461 307 V HA 0.095 4.183 4.120 -0.053 0.000 0.275 307 V C 0.428 176.511 176.094 -0.019 0.000 1.047 307 V CA -0.480 61.805 62.300 -0.025 0.000 0.955 307 V CB 1.009 32.818 31.823 -0.023 0.000 0.988 307 V HN 0.745 nan 8.190 nan 0.000 0.471 308 K N 4.098 124.487 120.400 -0.018 0.000 2.559 308 K HA 0.016 4.304 4.320 -0.053 0.000 0.279 308 K C 1.078 177.671 176.600 -0.012 0.000 0.967 308 K CA -0.163 56.115 56.287 -0.015 0.000 1.000 308 K CB 0.453 32.945 32.500 -0.014 0.000 0.890 308 K HN 0.470 nan 8.250 nan 0.000 0.501 309 R N 1.905 122.399 120.500 -0.010 0.000 2.235 309 R HA -0.099 4.209 4.340 -0.053 0.000 0.213 309 R C 0.797 177.093 176.300 -0.007 0.000 1.059 309 R CA 1.157 57.252 56.100 -0.008 0.000 0.997 309 R CB -0.243 30.053 30.300 -0.007 0.000 0.884 309 R HN 0.725 nan 8.270 nan 0.000 0.462 310 D N -0.642 119.754 120.400 -0.007 0.000 2.363 310 D HA 0.138 4.746 4.640 -0.053 0.000 0.214 310 D C 0.106 176.402 176.300 -0.007 0.000 1.093 310 D CA -0.158 53.838 54.000 -0.006 0.000 0.837 310 D CB 0.229 41.026 40.800 -0.006 0.000 0.948 310 D HN 0.007 nan 8.370 nan 0.000 0.507 311 A N 0.100 122.915 122.820 -0.008 0.000 2.354 311 A HA 0.628 4.916 4.320 -0.053 0.000 0.321 311 A C -0.468 177.111 177.584 -0.009 0.000 1.125 311 A CA -0.763 51.269 52.037 -0.009 0.000 0.799 311 A CB 1.826 20.818 19.000 -0.012 0.000 1.293 311 A HN 0.023 nan 8.150 nan 0.000 0.452 312 V N 1.871 121.780 119.914 -0.008 0.000 2.432 312 V HA 0.400 4.489 4.120 -0.053 0.000 0.275 312 V C 1.645 177.734 176.094 -0.009 0.000 1.043 312 V CA 0.369 62.666 62.300 -0.006 0.000 0.925 312 V CB 0.609 32.431 31.823 -0.002 0.000 0.985 312 V HN 1.172 nan 8.190 nan 0.000 0.466 313 G N 2.766 111.561 108.800 -0.009 0.000 2.514 313 G HA2 -0.251 3.677 3.960 -0.053 0.000 0.217 313 G HA3 -0.251 3.677 3.960 -0.053 0.000 0.217 313 G C 1.291 176.184 174.900 -0.011 0.000 1.198 313 G CA 0.978 46.070 45.100 -0.013 0.000 0.780 313 G HN 0.714 nan 8.290 nan 0.000 0.565 314 E N 0.006 120.208 120.200 0.003 0.000 2.114 314 E HA -0.117 4.201 4.350 -0.053 0.000 0.199 314 E C 2.733 179.342 176.600 0.014 0.000 1.008 314 E CA 0.921 57.331 56.400 0.016 0.000 0.810 314 E CB -0.516 29.198 29.700 0.022 0.000 0.739 314 E HN 0.251 nan 8.360 nan 0.000 0.456 315 V N -0.703 119.214 119.914 0.005 0.000 2.548 315 V HA -0.159 3.930 4.120 -0.053 0.000 0.249 315 V C 2.281 178.370 176.094 -0.008 0.000 1.055 315 V CA 1.239 63.542 62.300 0.004 0.000 1.065 315 V CB -0.144 31.681 31.823 0.002 0.000 0.681 315 V HN 0.128 nan 8.190 nan 0.000 0.462 316 V N -0.355 119.545 119.914 -0.023 0.000 2.453 316 V HA -0.160 3.928 4.120 -0.053 0.000 0.247 316 V C 2.294 178.344 176.094 -0.074 0.000 1.048 316 V CA 1.552 63.827 62.300 -0.041 0.000 1.049 316 V CB -0.325 31.472 31.823 -0.043 0.000 0.672 316 V HN 0.471 nan 8.190 nan 0.000 0.457 317 L N 0.736 121.906 121.223 -0.088 0.000 2.005 317 L HA -0.089 4.219 4.340 -0.053 0.000 0.207 317 L C 2.184 178.943 176.870 -0.185 0.000 1.072 317 L CA 1.902 56.628 54.840 -0.190 0.000 0.744 317 L CB -1.168 40.800 42.059 -0.151 0.000 0.895 317 L HN 0.269 nan 8.230 nan 0.000 0.433 318 N N 0.104 118.808 118.700 0.007 0.000 2.205 318 N HA -0.209 4.499 4.740 -0.053 0.000 0.186 318 N C 1.708 177.268 175.510 0.083 0.000 1.015 318 N CA 1.113 54.248 53.050 0.141 0.000 0.862 318 N CB -0.493 38.061 38.487 0.112 0.000 0.986 318 N HN 0.450 nan 8.380 nan 0.000 0.429 319 N N 1.031 119.739 118.700 0.013 0.000 2.166 319 N HA -0.047 4.661 4.740 -0.053 0.000 0.186 319 N C 1.806 177.313 175.510 -0.005 0.000 1.019 319 N CA 0.560 53.614 53.050 0.006 0.000 0.856 319 N CB -0.048 38.432 38.487 -0.012 0.000 0.993 319 N HN 0.260 nan 8.380 nan 0.000 0.426 320 L N -0.383 120.800 121.223 -0.067 0.000 2.072 320 L HA -0.145 4.164 4.340 -0.053 0.000 0.205 320 L C 2.068 178.913 176.870 -0.042 0.000 1.079 320 L CA 0.751 55.534 54.840 -0.096 0.000 0.752 320 L CB -0.589 41.357 42.059 -0.188 0.000 0.906 320 L HN 0.116 nan 8.230 nan 0.000 0.436 321 Y N 0.509 120.811 120.300 0.002 0.000 2.139 321 Y HA -0.318 4.200 4.550 -0.053 0.000 0.282 321 Y C 3.063 178.969 175.900 0.010 0.000 1.179 321 Y CA 1.568 59.672 58.100 0.008 0.000 1.161 321 Y CB -0.945 37.519 38.460 0.007 0.000 0.970 321 Y HN 0.327 nan 8.280 nan 0.000 0.511 322 S N -1.322 114.474 115.700 0.159 0.000 2.478 322 S HA -0.049 4.389 4.470 -0.053 0.000 0.222 322 S C 1.388 176.027 174.600 0.064 0.000 1.008 322 S CA 0.455 58.712 58.200 0.096 0.000 0.928 322 S CB -0.144 63.096 63.200 0.066 0.000 0.781 322 S HN 0.547 nan 8.310 nan 0.000 0.518 323 Q N 1.293 121.121 119.800 0.047 0.000 2.247 323 Q HA 0.220 4.529 4.340 -0.053 0.000 0.211 323 Q C 0.456 176.469 176.000 0.022 0.000 0.861 323 Q CA 0.519 56.338 55.803 0.026 0.000 0.949 323 Q CB 0.952 29.696 28.738 0.010 0.000 1.115 323 Q HN 0.779 nan 8.270 nan 0.000 0.507 324 T N -4.110 110.464 114.554 0.034 0.000 2.778 324 T HA 0.200 4.518 4.350 -0.053 0.000 0.293 324 T C 0.126 174.852 174.700 0.044 0.000 1.144 324 T CA -0.729 61.384 62.100 0.022 0.000 1.010 324 T CB 1.392 70.260 68.868 -0.000 0.000 1.325 324 T HN -0.096 nan 8.240 nan 0.000 0.515 325 Q N 0.084 119.901 119.800 0.028 0.000 2.373 325 Q HA 0.290 4.598 4.340 -0.053 0.000 0.206 325 Q C 1.580 177.613 176.000 0.055 0.000 0.942 325 Q CA -0.097 55.727 55.803 0.035 0.000 0.953 325 Q CB -0.423 28.318 28.738 0.006 0.000 1.022 325 Q HN 0.541 nan 8.270 nan 0.000 0.502 326 L N 0.223 121.492 121.223 0.076 0.000 2.353 326 L HA -0.151 4.157 4.340 -0.053 0.000 0.220 326 L C 0.772 177.789 176.870 0.245 0.000 1.133 326 L CA 1.045 55.966 54.840 0.136 0.000 0.798 326 L CB 0.044 42.153 42.059 0.083 0.000 0.922 326 L HN 0.283 nan 8.230 nan 0.000 0.445 327 Q N 0.175 120.092 119.800 0.194 0.000 2.268 327 Q HA 0.513 4.821 4.340 -0.053 0.000 0.266 327 Q C -1.246 174.826 176.000 0.120 0.000 1.006 327 Q CA -0.540 55.355 55.803 0.154 0.000 0.824 327 Q CB 2.138 30.965 28.738 0.148 0.000 1.306 327 Q HN -0.036 nan 8.270 nan 0.000 0.424 328 V N 0.550 120.526 119.914 0.104 0.000 3.102 328 V HA 0.947 5.035 4.120 -0.053 0.000 0.312 328 V C -0.521 175.622 176.094 0.083 0.000 1.135 328 V CA -0.286 62.062 62.300 0.081 0.000 1.022 328 V CB 1.853 33.698 31.823 0.038 0.000 1.056 328 V HN 0.909 nan 8.190 nan 0.000 0.436 329 S N 1.338 117.042 115.700 0.005 0.000 2.681 329 S HA 0.875 5.313 4.470 -0.053 0.000 0.299 329 S C -0.982 173.602 174.600 -0.027 0.000 1.113 329 S CA -0.495 57.604 58.200 -0.169 0.000 1.013 329 S CB 1.816 64.715 63.200 -0.502 0.000 1.076 329 S HN 1.483 nan 8.310 nan 0.000 0.534 330 F N 0.571 120.402 119.950 -0.199 0.000 2.562 330 F HA 0.635 5.132 4.527 -0.050 0.000 0.319 330 F C -0.056 175.683 175.800 -0.101 0.000 1.154 330 F CA -0.572 57.373 58.000 -0.091 0.000 0.931 330 F CB 1.333 40.330 39.000 -0.005 0.000 1.198 330 F HN 0.894 nan 8.300 nan 0.000 0.444 331 G N 7.243 115.926 108.800 -0.195 0.000 2.350 331 G HA2 0.486 4.414 3.960 -0.053 0.000 0.306 331 G HA3 0.486 4.414 3.960 -0.053 0.000 0.306 331 G C -0.538 174.322 174.900 -0.065 0.000 1.094 331 G CA -0.524 44.514 45.100 -0.102 0.000 0.953 331 G HN 0.697 nan 8.290 nan 0.000 0.420 332 I N 2.136 122.793 120.570 0.145 0.000 2.496 332 I HA 0.117 4.256 4.170 -0.053 0.000 0.285 332 I C 0.129 176.294 176.117 0.080 0.000 1.080 332 I CA -0.213 61.214 61.300 0.212 0.000 1.404 332 I CB 1.278 39.404 38.000 0.211 0.000 1.403 332 I HN 0.393 nan 8.210 nan 0.000 0.539 333 N N 7.181 125.924 118.700 0.072 0.000 2.640 333 N HA 0.311 5.019 4.740 -0.053 0.000 0.262 333 N C -1.051 174.490 175.510 0.052 0.000 1.174 333 N CA -0.387 52.684 53.050 0.035 0.000 0.791 333 N CB 0.807 39.288 38.487 -0.009 0.000 1.279 333 N HN 0.446 nan 8.380 nan 0.000 0.535 334 M N 2.855 122.491 119.600 0.061 0.000 2.497 334 M HA 0.271 4.719 4.480 -0.053 0.000 0.336 334 M C -0.744 175.574 176.300 0.030 0.000 1.378 334 M CA -0.399 54.939 55.300 0.063 0.000 1.375 334 M CB 0.268 32.914 32.600 0.077 0.000 1.337 334 M HN 0.071 nan 8.290 nan 0.000 0.461 335 V N 2.400 122.330 119.914 0.028 0.000 2.495 335 V HA 0.897 4.985 4.120 -0.053 0.000 0.298 335 V C -0.102 176.000 176.094 0.013 0.000 1.031 335 V CA -0.546 61.762 62.300 0.014 0.000 0.871 335 V CB 1.733 33.563 31.823 0.012 0.000 0.988 335 V HN 0.874 nan 8.190 nan 0.000 0.432 336 A N 4.438 127.261 122.820 0.004 0.000 2.583 336 A HA 0.913 5.201 4.320 -0.053 0.000 0.289 336 A C -1.366 176.228 177.584 0.017 0.000 1.151 336 A CA -0.767 51.273 52.037 0.005 0.000 0.695 336 A CB 1.375 20.370 19.000 -0.009 0.000 1.290 336 A HN 0.710 nan 8.150 nan 0.000 0.419 337 L N 1.248 122.481 121.223 0.016 0.000 2.292 337 L HA 0.517 4.825 4.340 -0.053 0.000 0.284 337 L C -0.282 176.618 176.870 0.050 0.000 1.065 337 L CA -0.345 54.512 54.840 0.029 0.000 0.806 337 L CB 0.951 43.013 42.059 0.006 0.000 1.175 337 L HN 0.826 nan 8.230 nan 0.000 0.431 338 H N 2.709 121.736 119.070 -0.072 0.000 2.744 338 H HA 0.296 4.820 4.556 -0.054 0.000 0.339 338 H C -0.254 175.017 175.328 -0.094 0.000 1.004 338 H CA -0.592 55.357 56.048 -0.165 0.000 1.257 338 H CB 0.530 30.208 29.762 -0.140 0.000 1.552 338 H HN 0.560 nan 8.280 nan 0.000 0.522 339 H N 3.881 122.772 119.070 -0.298 0.000 2.655 339 H HA -0.229 4.296 4.556 -0.052 0.000 0.313 339 H C 1.528 176.800 175.328 -0.093 0.000 1.141 339 H CA 1.688 57.598 56.048 -0.229 0.000 1.138 339 H CB -1.465 28.115 29.762 -0.303 0.000 1.446 339 H HN 1.118 nan 8.280 nan 0.000 0.415 340 G N -1.051 107.758 108.800 0.015 0.000 2.363 340 G HA2 -0.333 3.595 3.960 -0.053 0.000 0.238 340 G HA3 -0.333 3.595 3.960 -0.053 0.000 0.238 340 G C 0.321 175.244 174.900 0.038 0.000 1.062 340 G CA 0.521 45.638 45.100 0.027 0.000 0.629 340 G HN 0.453 nan 8.290 nan 0.000 0.514 341 Q N 1.665 121.501 119.800 0.059 0.000 2.259 341 Q HA 0.471 4.780 4.340 -0.053 0.000 0.249 341 Q C -2.323 173.717 176.000 0.066 0.000 0.914 341 Q CA -2.295 53.547 55.803 0.066 0.000 0.904 341 Q CB 1.253 30.041 28.738 0.083 0.000 1.213 341 Q HN 0.371 nan 8.270 nan 0.000 0.428 342 P HA 0.114 nan 4.420 nan 0.000 0.277 342 P C -0.695 176.631 177.300 0.043 0.000 1.354 342 P CA -0.247 62.876 63.100 0.039 0.000 0.891 342 P CB 0.451 32.166 31.700 0.025 0.000 1.058 343 K N 3.204 123.632 120.400 0.047 0.000 2.118 343 K HA 0.461 4.749 4.320 -0.053 0.000 0.254 343 K C 0.448 177.052 176.600 0.007 0.000 0.961 343 K CA -0.932 55.375 56.287 0.033 0.000 0.876 343 K CB 1.400 33.924 32.500 0.040 0.000 1.077 343 K HN 0.386 nan 8.250 nan 0.000 0.440 344 I N 2.340 122.913 120.570 0.004 0.000 2.496 344 I HA 0.230 4.368 4.170 -0.053 0.000 0.285 344 I C 0.402 176.507 176.117 -0.020 0.000 1.080 344 I CA 0.562 61.861 61.300 -0.002 0.000 1.404 344 I CB 0.395 38.397 38.000 0.004 0.000 1.403 344 I HN 0.388 nan 8.210 nan 0.000 0.539 345 M N 5.789 125.372 119.600 -0.028 0.000 2.530 345 M HA 0.377 4.825 4.480 -0.053 0.000 0.307 345 M C -0.464 175.819 176.300 -0.028 0.000 1.161 345 M CA -0.984 54.281 55.300 -0.058 0.000 0.903 345 M CB 2.065 34.597 32.600 -0.112 0.000 1.711 345 M HN 0.579 nan 8.290 nan 0.000 0.451 346 N N 1.210 119.891 118.700 -0.032 0.000 2.418 346 N HA 0.211 4.919 4.740 -0.053 0.000 0.283 346 N C 0.334 175.822 175.510 -0.036 0.000 1.267 346 N CA -0.663 52.388 53.050 0.001 0.000 0.975 346 N CB 0.413 38.906 38.487 0.011 0.000 1.167 346 N HN 0.692 nan 8.380 nan 0.000 0.581 347 L N -0.579 120.630 121.223 -0.023 0.000 2.046 347 L HA 0.007 4.315 4.340 -0.053 0.000 0.208 347 L C 2.072 178.828 176.870 -0.190 0.000 1.077 347 L CA 1.856 56.606 54.840 -0.151 0.000 0.747 347 L CB -0.932 40.952 42.059 -0.291 0.000 0.896 347 L HN 0.814 nan 8.230 nan 0.000 0.432 348 K N -0.868 119.448 120.400 -0.140 0.000 2.097 348 K HA -0.158 4.130 4.320 -0.053 0.000 0.205 348 K C 1.703 178.174 176.600 -0.216 0.000 1.050 348 K CA 1.373 57.556 56.287 -0.172 0.000 0.938 348 K CB -0.097 32.355 32.500 -0.081 0.000 0.718 348 K HN 0.384 nan 8.250 nan 0.000 0.442 349 D N 1.113 121.417 120.400 -0.160 0.000 2.106 349 D HA -0.213 4.395 4.640 -0.053 0.000 0.191 349 D C 1.933 178.103 176.300 -0.216 0.000 0.997 349 D CA 1.449 55.337 54.000 -0.188 0.000 0.834 349 D CB -0.251 40.436 40.800 -0.188 0.000 0.956 349 D HN 0.316 nan 8.370 nan 0.000 0.448 350 I N 1.003 121.456 120.570 -0.194 0.000 2.226 350 I HA -0.219 3.920 4.170 -0.053 0.000 0.245 350 I C 2.450 178.466 176.117 -0.169 0.000 1.100 350 I CA 0.621 61.816 61.300 -0.173 0.000 1.374 350 I CB -0.166 37.735 38.000 -0.166 0.000 1.057 350 I HN -0.007 nan 8.210 nan 0.000 0.413 351 I N 1.121 121.546 120.570 -0.241 0.000 2.202 351 I HA -0.250 3.888 4.170 -0.053 0.000 0.242 351 I C 2.933 178.877 176.117 -0.288 0.000 1.091 351 I CA 1.580 62.730 61.300 -0.249 0.000 1.368 351 I CB -1.198 36.601 38.000 -0.334 0.000 1.058 351 I HN 0.189 nan 8.210 nan 0.000 0.410 352 A N 1.286 123.801 122.820 -0.508 0.000 1.865 352 A HA -0.185 4.104 4.320 -0.053 0.000 0.217 352 A C 2.614 180.147 177.584 -0.086 0.000 1.191 352 A CA 2.238 54.012 52.037 -0.437 0.000 0.623 352 A CB -0.938 17.872 19.000 -0.316 0.000 0.826 352 A HN 0.433 nan 8.150 nan 0.000 0.444 353 A N -1.331 121.455 122.820 -0.056 0.000 1.958 353 A HA -0.151 4.137 4.320 -0.053 0.000 0.221 353 A C 2.053 179.687 177.584 0.084 0.000 1.178 353 A CA 1.932 53.989 52.037 0.035 0.000 0.642 353 A CB -0.717 18.282 19.000 -0.001 0.000 0.816 353 A HN 0.799 nan 8.150 nan 0.000 0.453 354 F N 0.173 120.085 119.950 -0.064 0.000 2.128 354 F HA -0.059 4.433 4.527 -0.058 0.000 0.295 354 F C 2.240 178.063 175.800 0.039 0.000 1.100 354 F CA 1.761 59.751 58.000 -0.018 0.000 1.260 354 F CB -0.413 38.544 39.000 -0.072 0.000 1.009 354 F HN 0.004 nan 8.300 nan 0.000 0.476 355 V N 0.942 120.830 119.914 -0.044 0.000 2.343 355 V HA -0.263 3.826 4.120 -0.053 0.000 0.247 355 V C 2.617 178.659 176.094 -0.087 0.000 1.051 355 V CA 2.179 64.420 62.300 -0.099 0.000 1.036 355 V CB -0.699 31.227 31.823 0.171 0.000 0.654 355 V HN 0.282 nan 8.190 nan 0.000 0.451 356 R N -0.889 119.619 120.500 0.013 0.000 2.091 356 R HA -0.238 4.070 4.340 -0.053 0.000 0.238 356 R C 2.391 178.683 176.300 -0.012 0.000 1.136 356 R CA 2.040 58.159 56.100 0.031 0.000 0.959 356 R CB -0.391 29.964 30.300 0.092 0.000 0.856 356 R HN 0.682 nan 8.270 nan 0.000 0.437 357 H N 0.375 119.360 119.070 -0.140 0.000 2.319 357 H HA -0.086 4.436 4.556 -0.058 0.000 0.299 357 H C 1.926 177.119 175.328 -0.225 0.000 1.092 357 H CA 1.905 57.852 56.048 -0.168 0.000 1.302 357 H CB 0.115 29.776 29.762 -0.168 0.000 1.373 357 H HN -0.012 nan 8.280 nan 0.000 0.497 358 R N 0.481 120.728 120.500 -0.421 0.000 2.091 358 R HA -0.112 4.196 4.340 -0.053 0.000 0.238 358 R C 2.564 178.705 176.300 -0.265 0.000 1.136 358 R CA 1.463 57.309 56.100 -0.424 0.000 0.959 358 R CB -0.766 29.246 30.300 -0.480 0.000 0.856 358 R HN 0.433 nan 8.270 nan 0.000 0.437 359 R N 0.983 121.375 120.500 -0.180 0.000 2.083 359 R HA -0.176 4.132 4.340 -0.053 0.000 0.237 359 R C 2.145 178.379 176.300 -0.109 0.000 1.137 359 R CA 2.011 58.045 56.100 -0.109 0.000 0.951 359 R CB -0.192 30.075 30.300 -0.055 0.000 0.851 359 R HN 0.373 nan 8.270 nan 0.000 0.434 360 E N -0.241 119.885 120.200 -0.124 0.000 2.058 360 E HA -0.174 4.145 4.350 -0.053 0.000 0.194 360 E C 1.907 178.413 176.600 -0.156 0.000 0.997 360 E CA 1.696 58.029 56.400 -0.111 0.000 0.801 360 E CB 0.024 29.670 29.700 -0.089 0.000 0.746 360 E HN 0.211 nan 8.360 nan 0.000 0.450 361 V N 0.614 120.359 119.914 -0.282 0.000 2.287 361 V HA -0.271 3.817 4.120 -0.053 0.000 0.248 361 V C 2.469 178.476 176.094 -0.146 0.000 1.053 361 V CA 1.667 63.807 62.300 -0.267 0.000 1.027 361 V CB -0.365 31.222 31.823 -0.394 0.000 0.646 361 V HN 0.245 nan 8.190 nan 0.000 0.447 362 V N -0.287 119.548 119.914 -0.132 0.000 2.343 362 V HA -0.259 3.829 4.120 -0.053 0.000 0.247 362 V C 2.522 178.593 176.094 -0.039 0.000 1.051 362 V CA 2.554 64.808 62.300 -0.076 0.000 1.036 362 V CB -0.930 30.847 31.823 -0.075 0.000 0.654 362 V HN 0.639 nan 8.190 nan 0.000 0.451 363 T N -0.176 114.353 114.554 -0.042 0.000 2.643 363 T HA -0.204 4.115 4.350 -0.053 0.000 0.264 363 T C 2.057 176.762 174.700 0.008 0.000 1.045 363 T CA 1.629 63.720 62.100 -0.015 0.000 1.155 363 T CB -0.277 68.580 68.868 -0.018 0.000 0.863 363 T HN 0.397 nan 8.240 nan 0.000 0.420 364 R N 0.611 121.110 120.500 -0.001 0.000 2.117 364 R HA -0.069 4.239 4.340 -0.053 0.000 0.243 364 R C 2.682 179.022 176.300 0.067 0.000 1.143 364 R CA 1.357 57.475 56.100 0.030 0.000 0.968 364 R CB -0.266 30.037 30.300 0.006 0.000 0.863 364 R HN 0.295 nan 8.270 nan 0.000 0.444 365 R N 0.226 120.743 120.500 0.029 0.000 2.081 365 R HA -0.123 4.185 4.340 -0.053 0.000 0.235 365 R C 1.757 178.140 176.300 0.139 0.000 1.131 365 R CA 1.989 58.125 56.100 0.061 0.000 0.960 365 R CB -0.181 30.124 30.300 0.008 0.000 0.856 365 R HN 0.163 nan 8.270 nan 0.000 0.436 366 T N 1.169 115.772 114.554 0.082 0.000 2.701 366 T HA -0.094 4.224 4.350 -0.053 0.000 0.263 366 T C 1.867 176.618 174.700 0.086 0.000 1.040 366 T CA 1.537 63.679 62.100 0.071 0.000 1.147 366 T CB -0.181 68.707 68.868 0.033 0.000 0.865 366 T HN 0.168 nan 8.240 nan 0.000 0.426 367 I N 0.607 121.229 120.570 0.086 0.000 2.145 367 I HA -0.225 3.913 4.170 -0.053 0.000 0.244 367 I C 2.094 178.277 176.117 0.109 0.000 1.075 367 I CA 1.628 62.978 61.300 0.083 0.000 1.332 367 I CB -0.412 37.637 38.000 0.083 0.000 1.033 367 I HN 0.170 nan 8.210 nan 0.000 0.410 368 F N 1.800 121.763 119.950 0.022 0.000 2.069 368 F HA -0.248 4.247 4.527 -0.052 0.000 0.298 368 F C 2.571 178.390 175.800 0.031 0.000 1.113 368 F CA 1.788 59.807 58.000 0.031 0.000 1.214 368 F CB -0.284 38.736 39.000 0.033 0.000 0.978 368 F HN 0.038 nan 8.300 nan 0.000 0.474 369 E N 0.348 120.647 120.200 0.165 0.000 2.085 369 E HA -0.246 4.072 4.350 -0.053 0.000 0.194 369 E C 2.187 178.741 176.600 -0.076 0.000 0.994 369 E CA 1.448 57.883 56.400 0.058 0.000 0.801 369 E CB -0.798 28.977 29.700 0.126 0.000 0.743 369 E HN 0.420 nan 8.360 nan 0.000 0.453 370 L N 1.720 122.917 121.223 -0.044 0.000 1.994 370 L HA -0.161 4.147 4.340 -0.053 0.000 0.208 370 L C 2.297 179.114 176.870 -0.087 0.000 1.071 370 L CA 1.748 56.556 54.840 -0.054 0.000 0.745 370 L CB -0.430 41.615 42.059 -0.024 0.000 0.892 370 L HN -0.070 nan 8.230 nan 0.000 0.431 371 R N -0.436 120.002 120.500 -0.104 0.000 2.127 371 R HA -0.204 4.104 4.340 -0.053 0.000 0.238 371 R C 2.329 178.538 176.300 -0.152 0.000 1.134 371 R CA 1.650 57.691 56.100 -0.098 0.000 0.975 371 R CB -0.438 29.812 30.300 -0.084 0.000 0.865 371 R HN 0.411 nan 8.270 nan 0.000 0.447 372 K N 0.608 120.828 120.400 -0.300 0.000 2.167 372 K HA -0.002 4.286 4.320 -0.053 0.000 0.203 372 K C 2.033 178.559 176.600 -0.124 0.000 1.052 372 K CA 0.927 57.045 56.287 -0.281 0.000 0.956 372 K CB 0.060 32.284 32.500 -0.461 0.000 0.735 372 K HN 0.135 nan 8.250 nan 0.000 0.451 373 A N 1.652 124.405 122.820 -0.112 0.000 1.873 373 A HA -0.135 4.153 4.320 -0.053 0.000 0.215 373 A C 2.113 179.655 177.584 -0.070 0.000 1.186 373 A CA 1.257 53.248 52.037 -0.077 0.000 0.616 373 A CB -0.396 18.559 19.000 -0.075 0.000 0.823 373 A HN 0.292 nan 8.150 nan 0.000 0.442 374 R N -0.439 120.019 120.500 -0.071 0.000 2.075 374 R HA -0.092 4.216 4.340 -0.053 0.000 0.232 374 R C 1.597 177.891 176.300 -0.009 0.000 1.126 374 R CA 1.401 57.458 56.100 -0.072 0.000 0.963 374 R CB -0.340 29.894 30.300 -0.111 0.000 0.858 374 R HN 0.453 nan 8.270 nan 0.000 0.435 375 D N -0.011 120.418 120.400 0.048 0.000 2.144 375 D HA -0.157 4.451 4.640 -0.053 0.000 0.199 375 D C 1.874 178.266 176.300 0.153 0.000 0.984 375 D CA 1.087 55.189 54.000 0.171 0.000 0.834 375 D CB -0.068 40.848 40.800 0.194 0.000 0.955 375 D HN -0.005 nan 8.370 nan 0.000 0.465 376 R N 1.073 121.616 120.500 0.070 0.000 2.073 376 R HA 0.088 4.396 4.340 -0.053 0.000 0.229 376 R C 1.932 178.276 176.300 0.074 0.000 1.120 376 R CA 1.561 57.697 56.100 0.060 0.000 0.967 376 R CB -0.778 29.534 30.300 0.021 0.000 0.862 376 R HN 0.050 nan 8.270 nan 0.000 0.436 377 A N 0.562 123.398 122.820 0.027 0.000 1.873 377 A HA -0.268 4.020 4.320 -0.053 0.000 0.218 377 A C 2.241 179.946 177.584 0.202 0.000 1.193 377 A CA 1.927 53.967 52.037 0.006 0.000 0.629 377 A CB -1.298 17.584 19.000 -0.197 0.000 0.826 377 A HN 0.681 nan 8.150 nan 0.000 0.447 378 H N -0.499 118.614 119.070 0.071 0.000 2.321 378 H HA -0.166 4.358 4.556 -0.053 0.000 0.295 378 H C 1.958 177.363 175.328 0.129 0.000 1.102 378 H CA 2.056 58.166 56.048 0.103 0.000 1.266 378 H CB -0.069 29.708 29.762 0.026 0.000 1.363 378 H HN 0.363 nan 8.280 nan 0.000 0.492 379 I N 1.142 121.760 120.570 0.080 0.000 2.226 379 I HA -0.259 3.879 4.170 -0.053 0.000 0.245 379 I C 2.871 178.974 176.117 -0.024 0.000 1.100 379 I CA 0.738 62.034 61.300 -0.008 0.000 1.374 379 I CB -1.046 36.987 38.000 0.054 0.000 1.057 379 I HN 0.345 nan 8.210 nan 0.000 0.413 380 L N 0.407 121.667 121.223 0.062 0.000 2.012 380 L HA -0.255 4.053 4.340 -0.053 0.000 0.210 380 L C 2.538 179.391 176.870 -0.027 0.000 1.073 380 L CA 1.573 56.458 54.840 0.075 0.000 0.748 380 L CB -0.572 41.638 42.059 0.252 0.000 0.891 380 L HN 0.299 nan 8.230 nan 0.000 0.431 381 E N 0.034 120.234 120.200 0.000 0.000 2.048 381 E HA -0.308 4.010 4.350 -0.053 0.000 0.202 381 E C 2.236 178.607 176.600 -0.381 0.000 1.021 381 E CA 1.461 57.756 56.400 -0.176 0.000 0.825 381 E CB -0.293 29.412 29.700 0.009 0.000 0.756 381 E HN 0.530 nan 8.360 nan 0.000 0.454 382 A N 1.122 123.722 122.820 -0.366 0.000 1.927 382 A HA -0.239 4.049 4.320 -0.053 0.000 0.220 382 A C 2.227 179.624 177.584 -0.312 0.000 1.185 382 A CA 1.665 53.475 52.037 -0.378 0.000 0.639 382 A CB -0.805 18.049 19.000 -0.243 0.000 0.820 382 A HN 0.171 nan 8.150 nan 0.000 0.451 383 L N -1.382 119.709 121.223 -0.219 0.000 2.095 383 L HA -0.065 4.243 4.340 -0.053 0.000 0.204 383 L C 3.088 179.852 176.870 -0.177 0.000 1.080 383 L CA 0.849 55.583 54.840 -0.176 0.000 0.759 383 L CB -0.717 41.273 42.059 -0.116 0.000 0.914 383 L HN 0.404 nan 8.230 nan 0.000 0.439 384 A N 0.197 122.906 122.820 -0.184 0.000 1.883 384 A HA -0.167 4.121 4.320 -0.053 0.000 0.217 384 A C 2.387 179.866 177.584 -0.176 0.000 1.186 384 A CA 1.986 53.927 52.037 -0.159 0.000 0.624 384 A CB -0.936 17.933 19.000 -0.218 0.000 0.822 384 A HN 0.167 nan 8.150 nan 0.000 0.444 385 V N -0.177 119.574 119.914 -0.271 0.000 2.287 385 V HA -0.279 3.809 4.120 -0.053 0.000 0.248 385 V C 3.084 179.015 176.094 -0.272 0.000 1.053 385 V CA 2.105 64.235 62.300 -0.285 0.000 1.027 385 V CB -1.288 30.256 31.823 -0.464 0.000 0.646 385 V HN 0.646 nan 8.190 nan 0.000 0.447 386 A N -0.118 122.513 122.820 -0.315 0.000 1.883 386 A HA -0.134 4.154 4.320 -0.053 0.000 0.217 386 A C 2.430 179.910 177.584 -0.174 0.000 1.186 386 A CA 2.741 54.596 52.037 -0.304 0.000 0.624 386 A CB -1.022 17.804 19.000 -0.290 0.000 0.822 386 A HN 0.696 nan 8.150 nan 0.000 0.444 387 L N -1.011 120.152 121.223 -0.099 0.000 2.012 387 L HA 0.121 4.429 4.340 -0.053 0.000 0.210 387 L C 2.941 179.824 176.870 0.021 0.000 1.073 387 L CA 2.902 57.754 54.840 0.020 0.000 0.748 387 L CB -2.175 39.981 42.059 0.160 0.000 0.891 387 L HN 0.745 nan 8.230 nan 0.000 0.431 388 A N -0.565 122.231 122.820 -0.039 0.000 2.070 388 A HA -0.116 4.172 4.320 -0.053 0.000 0.220 388 A C 1.604 179.164 177.584 -0.041 0.000 1.159 388 A CA 1.537 53.539 52.037 -0.058 0.000 0.656 388 A CB -0.585 18.370 19.000 -0.075 0.000 0.800 388 A HN 0.762 nan 8.150 nan 0.000 0.453 389 N N -1.070 117.589 118.700 -0.069 0.000 2.458 389 N HA 0.315 5.023 4.740 -0.053 0.000 0.274 389 N C 1.136 176.616 175.510 -0.049 0.000 1.242 389 N CA 0.614 53.643 53.050 -0.035 0.000 0.904 389 N CB -0.122 38.352 38.487 -0.022 0.000 1.206 389 N HN 0.316 nan 8.380 nan 0.000 0.510 390 I N -0.423 120.124 120.570 -0.038 0.000 2.121 390 I HA -0.335 3.803 4.170 -0.053 0.000 0.243 390 I C 1.987 178.095 176.117 -0.016 0.000 1.047 390 I CA 2.208 63.487 61.300 -0.035 0.000 1.308 390 I CB -0.686 37.308 38.000 -0.009 0.000 1.015 390 I HN 0.161 nan 8.210 nan 0.000 0.410 391 D N -0.122 120.286 120.400 0.013 0.000 2.103 391 D HA -0.060 4.548 4.640 -0.053 0.000 0.199 391 D C 0.416 176.756 176.300 0.067 0.000 0.978 391 D CA 1.891 55.912 54.000 0.035 0.000 0.829 391 D CB -1.640 39.183 40.800 0.039 0.000 0.981 391 D HN 0.484 nan 8.370 nan 0.000 0.464 392 P HA -0.060 nan 4.420 nan 0.000 0.215 392 P C 1.836 179.244 177.300 0.179 0.000 1.157 392 P CA 0.799 64.007 63.100 0.179 0.000 0.868 392 P CB -0.014 31.861 31.700 0.291 0.000 0.788 393 I N -0.917 119.696 120.570 0.070 0.000 2.127 393 I HA -0.271 3.867 4.170 -0.053 0.000 0.241 393 I C 2.921 179.040 176.117 0.004 0.000 1.075 393 I CA 1.867 63.146 61.300 -0.034 0.000 1.334 393 I CB -1.372 36.491 38.000 -0.228 0.000 1.040 393 I HN -0.130 nan 8.210 nan 0.000 0.405 394 I N 1.040 121.604 120.570 -0.010 0.000 2.179 394 I HA -0.250 3.888 4.170 -0.053 0.000 0.242 394 I C 2.884 179.001 176.117 -0.002 0.000 1.088 394 I CA 2.674 63.964 61.300 -0.016 0.000 1.357 394 I CB -1.907 36.078 38.000 -0.025 0.000 1.051 394 I HN 0.408 nan 8.210 nan 0.000 0.409 395 E N 0.431 120.659 120.200 0.048 0.000 2.118 395 E HA -0.194 4.124 4.350 -0.053 0.000 0.195 395 E C 2.186 178.896 176.600 0.183 0.000 0.992 395 E CA 1.681 58.147 56.400 0.110 0.000 0.804 395 E CB -0.907 28.907 29.700 0.190 0.000 0.741 395 E HN 0.934 nan 8.360 nan 0.000 0.458 396 L N 0.312 121.631 121.223 0.161 0.000 1.976 396 L HA -0.040 4.268 4.340 -0.053 0.000 0.209 396 L C 2.533 179.472 176.870 0.115 0.000 1.071 396 L CA 2.150 57.096 54.840 0.177 0.000 0.746 396 L CB -0.630 41.565 42.059 0.228 0.000 0.890 396 L HN 0.420 nan 8.230 nan 0.000 0.432 397 I N -0.484 120.121 120.570 0.058 0.000 2.208 397 I HA -0.301 3.837 4.170 -0.053 0.000 0.245 397 I C 2.708 178.815 176.117 -0.017 0.000 1.097 397 I CA 1.589 62.902 61.300 0.021 0.000 1.363 397 I CB -0.388 37.608 38.000 -0.007 0.000 1.051 397 I HN 0.325 nan 8.210 nan 0.000 0.413 398 R N 0.507 120.959 120.500 -0.080 0.000 2.120 398 R HA -0.183 4.125 4.340 -0.053 0.000 0.234 398 R C 1.992 178.148 176.300 -0.239 0.000 1.123 398 R CA 1.826 57.809 56.100 -0.195 0.000 0.975 398 R CB -0.327 29.787 30.300 -0.311 0.000 0.866 398 R HN 0.476 nan 8.270 nan 0.000 0.446 399 H N -0.961 118.126 119.070 0.028 0.000 2.547 399 H HA 0.390 4.914 4.556 -0.053 0.000 0.272 399 H C 0.351 175.696 175.328 0.028 0.000 0.971 399 H CA 0.118 56.181 56.048 0.026 0.000 1.245 399 H CB 0.329 30.108 29.762 0.028 0.000 1.440 399 H HN 0.271 nan 8.280 nan 0.000 0.540 400 A N 2.031 124.918 122.820 0.112 0.000 2.483 400 A HA 0.082 4.371 4.320 -0.053 0.000 0.238 400 A C -1.164 176.449 177.584 0.049 0.000 1.070 400 A CA -0.812 51.270 52.037 0.076 0.000 0.770 400 A CB 0.224 19.263 19.000 0.065 0.000 1.008 400 A HN 0.218 nan 8.150 nan 0.000 0.497 401 P HA 0.138 nan 4.420 nan 0.000 0.244 401 P C 0.201 177.513 177.300 0.021 0.000 1.191 401 P CA 0.659 63.777 63.100 0.030 0.000 0.829 401 P CB 0.630 32.349 31.700 0.032 0.000 1.008 402 T N 0.513 115.081 114.554 0.023 0.000 2.912 402 T HA 0.353 4.671 4.350 -0.053 0.000 0.299 402 T C -2.243 172.469 174.700 0.020 0.000 1.052 402 T CA -1.374 60.737 62.100 0.018 0.000 0.996 402 T CB 2.241 71.121 68.868 0.020 0.000 1.070 402 T HN -0.312 nan 8.240 nan 0.000 0.465 403 P HA -0.172 nan 4.420 nan 0.000 0.216 403 P C 1.401 178.715 177.300 0.022 0.000 1.157 403 P CA 1.410 64.518 63.100 0.014 0.000 0.880 403 P CB 0.049 31.753 31.700 0.007 0.000 0.791 404 A N -0.186 122.647 122.820 0.022 0.000 1.917 404 A HA -0.256 4.032 4.320 -0.053 0.000 0.219 404 A C 2.229 179.836 177.584 0.037 0.000 1.182 404 A CA 1.823 53.877 52.037 0.028 0.000 0.633 404 A CB -1.096 17.918 19.000 0.023 0.000 0.819 404 A HN 0.102 nan 8.150 nan 0.000 0.448 405 E N -0.153 120.069 120.200 0.037 0.000 2.031 405 E HA -0.119 4.199 4.350 -0.053 0.000 0.193 405 E C 2.428 179.063 176.600 0.057 0.000 0.994 405 E CA 1.311 57.739 56.400 0.046 0.000 0.800 405 E CB -0.941 28.785 29.700 0.043 0.000 0.752 405 E HN 0.543 nan 8.360 nan 0.000 0.447 406 A N 1.621 124.472 122.820 0.053 0.000 1.958 406 A HA -0.294 3.994 4.320 -0.053 0.000 0.221 406 A C 2.157 179.786 177.584 0.075 0.000 1.178 406 A CA 2.167 54.241 52.037 0.062 0.000 0.642 406 A CB -0.476 18.547 19.000 0.039 0.000 0.816 406 A HN 0.169 nan 8.150 nan 0.000 0.453 407 K N -0.912 119.526 120.400 0.063 0.000 1.973 407 K HA -0.140 4.149 4.320 -0.053 0.000 0.210 407 K C 2.243 178.901 176.600 0.097 0.000 1.045 407 K CA 1.974 58.303 56.287 0.070 0.000 0.937 407 K CB -0.423 32.109 32.500 0.052 0.000 0.721 407 K HN 0.646 nan 8.250 nan 0.000 0.438 408 T N -0.957 113.648 114.554 0.084 0.000 2.929 408 T HA -0.067 4.251 4.350 -0.053 0.000 0.271 408 T C 1.873 176.634 174.700 0.103 0.000 1.085 408 T CA 1.049 63.203 62.100 0.090 0.000 1.125 408 T CB -0.229 68.681 68.868 0.069 0.000 0.874 408 T HN 0.262 nan 8.240 nan 0.000 0.494 409 A N 1.606 124.492 122.820 0.110 0.000 1.874 409 A HA 0.270 4.558 4.320 -0.053 0.000 0.214 409 A C 2.372 180.078 177.584 0.204 0.000 1.189 409 A CA 0.834 52.948 52.037 0.127 0.000 0.615 409 A CB -0.804 18.269 19.000 0.122 0.000 0.830 409 A HN 0.488 nan 8.150 nan 0.000 0.443 410 L N -0.665 120.706 121.223 0.247 0.000 2.043 410 L HA -0.188 4.120 4.340 -0.053 0.000 0.212 410 L C 2.500 179.645 176.870 0.458 0.000 1.075 410 L CA 1.246 56.330 54.840 0.405 0.000 0.752 410 L CB -0.486 41.710 42.059 0.228 0.000 0.891 410 L HN 0.263 nan 8.230 nan 0.000 0.432 411 V N -0.450 119.635 119.914 0.285 0.000 2.548 411 V HA -0.214 3.874 4.120 -0.053 0.000 0.249 411 V C 2.650 178.853 176.094 0.181 0.000 1.055 411 V CA 1.364 63.821 62.300 0.262 0.000 1.065 411 V CB -0.274 31.678 31.823 0.215 0.000 0.681 411 V HN 0.471 nan 8.190 nan 0.000 0.462 412 A N 0.263 123.153 122.820 0.118 0.000 1.896 412 A HA -0.223 4.065 4.320 -0.053 0.000 0.220 412 A C 1.273 178.833 177.584 -0.041 0.000 1.206 412 A CA 2.057 54.116 52.037 0.037 0.000 0.647 412 A CB -0.539 18.473 19.000 0.020 0.000 0.828 412 A HN 0.586 nan 8.150 nan 0.000 0.455 413 N N 0.005 118.617 118.700 -0.146 0.000 2.424 413 N HA 0.468 5.176 4.740 -0.053 0.000 0.271 413 N C -2.913 172.272 175.510 -0.541 0.000 0.985 413 N CA -1.810 51.007 53.050 -0.388 0.000 0.921 413 N CB 1.093 39.207 38.487 -0.622 0.000 1.149 413 N HN 0.083 nan 8.380 nan 0.000 0.492 414 P HA 0.102 nan 4.420 nan 0.000 0.270 414 P C -0.754 176.302 177.300 -0.406 0.000 1.227 414 P CA 0.169 63.163 63.100 -0.177 0.000 0.788 414 P CB 0.445 32.121 31.700 -0.040 0.000 0.926 415 W N -1.792 119.575 121.300 0.112 0.000 2.739 415 W HA 0.526 5.154 4.660 -0.053 0.000 0.331 415 W C 0.159 176.719 176.519 0.068 0.000 1.049 415 W CA -0.463 56.926 57.345 0.074 0.000 1.234 415 W CB 0.083 29.573 29.460 0.050 0.000 1.404 415 W HN 0.203 nan 8.180 nan 0.000 0.477 416 Q N 2.041 121.983 119.800 0.236 0.000 2.317 416 Q HA 0.418 4.726 4.340 -0.053 0.000 0.286 416 Q C 0.189 176.282 176.000 0.154 0.000 1.198 416 Q CA 0.541 56.434 55.803 0.150 0.000 0.973 416 Q CB -0.903 27.897 28.738 0.103 0.000 1.207 416 Q HN 1.052 nan 8.270 nan 0.000 0.416 417 L N 3.783 125.092 121.223 0.142 0.000 2.742 417 L HA 0.509 4.817 4.340 -0.053 0.000 0.275 417 L C 1.298 178.195 176.870 0.045 0.000 1.141 417 L CA 0.510 55.405 54.840 0.093 0.000 0.987 417 L CB -0.952 41.177 42.059 0.118 0.000 1.319 417 L HN 1.058 nan 8.230 nan 0.000 0.478 418 G N 2.696 111.507 108.800 0.017 0.000 3.107 418 G HA2 -0.036 3.893 3.960 -0.053 0.000 0.155 418 G HA3 -0.036 3.893 3.960 -0.053 0.000 0.155 418 G C 1.110 175.997 174.900 -0.023 0.000 1.875 418 G CA 0.585 45.685 45.100 -0.001 0.000 1.004 418 G HN 1.123 nan 8.290 nan 0.000 0.480 419 N N -0.620 118.051 118.700 -0.049 0.000 2.364 419 N HA -0.097 4.612 4.740 -0.053 0.000 0.183 419 N C 1.755 177.224 175.510 -0.069 0.000 1.022 419 N CA 1.200 54.213 53.050 -0.063 0.000 0.883 419 N CB -0.145 38.286 38.487 -0.093 0.000 0.965 419 N HN 0.132 nan 8.380 nan 0.000 0.438 420 V N 0.665 120.532 119.914 -0.078 0.000 2.490 420 V HA -0.243 3.845 4.120 -0.053 0.000 0.250 420 V C 2.727 178.780 176.094 -0.069 0.000 1.061 420 V CA 1.619 63.860 62.300 -0.097 0.000 1.064 420 V CB -1.180 30.569 31.823 -0.123 0.000 0.670 420 V HN 0.594 nan 8.190 nan 0.000 0.461 421 A N 0.391 123.194 122.820 -0.029 0.000 1.896 421 A HA -0.323 3.965 4.320 -0.053 0.000 0.220 421 A C 2.498 180.080 177.584 -0.004 0.000 1.206 421 A CA 2.741 54.778 52.037 0.001 0.000 0.647 421 A CB -1.059 17.950 19.000 0.015 0.000 0.828 421 A HN 0.648 nan 8.150 nan 0.000 0.455 422 A N -0.953 121.858 122.820 -0.015 0.000 1.884 422 A HA -0.280 4.008 4.320 -0.053 0.000 0.219 422 A C 2.310 179.890 177.584 -0.006 0.000 1.197 422 A CA 2.360 54.392 52.037 -0.009 0.000 0.637 422 A CB -0.652 18.339 19.000 -0.015 0.000 0.827 422 A HN 0.658 nan 8.150 nan 0.000 0.450 423 M N -0.565 119.013 119.600 -0.037 0.000 2.144 423 M HA -0.207 4.241 4.480 -0.053 0.000 0.260 423 M C 1.861 178.165 176.300 0.007 0.000 1.067 423 M CA 1.905 57.175 55.300 -0.049 0.000 1.095 423 M CB -0.409 32.090 32.600 -0.168 0.000 1.365 423 M HN 0.486 nan 8.290 nan 0.000 0.406 424 L N 0.018 121.246 121.223 0.010 0.000 2.023 424 L HA 0.006 4.314 4.340 -0.053 0.000 0.205 424 L C 1.965 178.893 176.870 0.097 0.000 1.073 424 L CA 1.119 56.018 54.840 0.098 0.000 0.745 424 L CB -1.966 40.149 42.059 0.092 0.000 0.900 424 L HN 0.293 nan 8.230 nan 0.000 0.435 431 A N 0.032 122.837 122.820 -0.026 0.000 2.261 431 A HA 0.539 4.827 4.320 -0.053 0.000 0.208 431 A C 1.650 179.196 177.584 -0.065 0.000 1.223 431 A CA 0.649 52.660 52.037 -0.043 0.000 0.833 431 A CB -0.129 18.849 19.000 -0.037 0.000 0.830 431 A HN 0.663 nan 8.150 nan 0.000 0.483 432 A N -0.662 122.120 122.820 -0.064 0.000 2.465 432 A HA 0.336 4.624 4.320 -0.053 0.000 0.255 432 A C 0.891 178.423 177.584 -0.088 0.000 1.274 432 A CA -0.356 51.626 52.037 -0.092 0.000 0.920 432 A CB -0.056 18.873 19.000 -0.120 0.000 1.033 432 A HN 0.380 nan 8.150 nan 0.000 0.516 433 R N 1.316 121.753 120.500 -0.106 0.000 2.254 433 R HA 0.353 4.661 4.340 -0.053 0.000 0.318 433 R C -2.778 173.349 176.300 -0.289 0.000 1.031 433 R CA -2.052 53.942 56.100 -0.176 0.000 0.905 433 R CB 0.637 30.853 30.300 -0.140 0.000 1.050 433 R HN 0.061 nan 8.270 nan 0.000 0.456 434 P HA -0.010 nan 4.420 nan 0.000 0.262 434 P C 0.478 177.425 177.300 -0.588 0.000 1.182 434 P CA 0.548 63.214 63.100 -0.724 0.000 0.761 434 P CB 0.810 31.517 31.700 -1.655 0.000 0.795 435 E N 4.650 124.662 120.200 -0.313 0.000 2.147 435 E HA -0.210 4.109 4.350 -0.053 0.000 0.199 435 E C 1.398 177.942 176.600 -0.094 0.000 1.005 435 E CA 1.849 58.166 56.400 -0.138 0.000 0.810 435 E CB -1.407 28.281 29.700 -0.019 0.000 0.736 435 E HN 0.804 nan 8.360 nan 0.000 0.460 436 W N -0.927 120.338 121.300 -0.058 0.000 3.180 436 W HA 0.416 5.044 4.660 -0.054 0.000 0.254 436 W C 0.431 176.921 176.519 -0.047 0.000 1.318 436 W CA -0.441 56.875 57.345 -0.047 0.000 1.608 436 W CB -0.665 28.762 29.460 -0.054 0.000 1.124 436 W HN 0.195 nan 8.180 nan 0.000 0.694 437 L N 3.027 124.016 121.223 -0.389 0.000 2.281 437 L HA 0.307 4.615 4.340 -0.053 0.000 0.285 437 L C 0.143 176.994 176.870 -0.032 0.000 1.074 437 L CA -0.580 54.050 54.840 -0.350 0.000 0.817 437 L CB 0.702 42.295 42.059 -0.778 0.000 1.168 437 L HN -0.115 nan 8.230 nan 0.000 0.434 438 E N 6.144 126.457 120.200 0.187 0.000 2.390 438 E HA 0.122 4.440 4.350 -0.053 0.000 0.261 438 E C -1.674 174.995 176.600 0.116 0.000 1.076 438 E CA -1.082 55.425 56.400 0.179 0.000 0.905 438 E CB 0.511 30.355 29.700 0.241 0.000 0.984 438 E HN 0.527 nan 8.360 nan 0.000 0.427 439 P HA -0.191 nan 4.420 nan 0.000 0.222 439 P C 0.769 178.031 177.300 -0.064 0.000 1.147 439 P CA 1.010 64.096 63.100 -0.022 0.000 0.790 439 P CB 0.150 31.832 31.700 -0.030 0.000 0.780 440 E N -0.677 119.438 120.200 -0.141 0.000 2.502 440 E HA -0.054 4.265 4.350 -0.053 0.000 0.194 440 E C -0.176 176.216 176.600 -0.346 0.000 1.062 440 E CA 0.285 56.528 56.400 -0.262 0.000 0.867 440 E CB -0.406 29.080 29.700 -0.356 0.000 0.888 440 E HN 0.182 nan 8.360 nan 0.000 0.510 441 F N 0.629 120.558 119.950 -0.034 0.000 2.432 441 F HA 0.579 5.074 4.527 -0.053 0.000 0.329 441 F C 1.337 177.058 175.800 -0.132 0.000 1.076 441 F CA 0.620 58.596 58.000 -0.040 0.000 1.018 441 F CB 1.819 40.839 39.000 0.033 0.000 1.201 441 F HN 0.169 nan 8.300 nan 0.000 0.489 442 G N -0.054 108.713 108.800 -0.057 0.000 2.416 442 G HA2 0.129 4.057 3.960 -0.053 0.000 0.203 442 G HA3 0.129 4.057 3.960 -0.053 0.000 0.203 442 G C -1.088 173.431 174.900 -0.633 0.000 1.227 442 G CA -0.493 44.355 45.100 -0.419 0.000 1.041 442 G HN 1.279 nan 8.290 nan 0.000 0.546 443 V N 0.642 120.323 119.914 -0.387 0.000 2.224 443 V HA 0.800 4.888 4.120 -0.053 0.000 0.289 443 V C 1.246 177.287 176.094 -0.088 0.000 1.518 443 V CA 1.357 63.537 62.300 -0.200 0.000 1.533 443 V CB -1.031 30.778 31.823 -0.023 0.000 1.460 443 V HN 1.885 nan 8.190 nan 0.000 0.515 444 R N 1.822 122.265 120.500 -0.094 0.000 2.404 444 R HA 0.454 4.762 4.340 -0.053 0.000 0.315 444 R C 0.828 177.111 176.300 -0.029 0.000 1.032 444 R CA 0.762 56.828 56.100 -0.057 0.000 0.992 444 R CB -1.602 28.657 30.300 -0.068 0.000 0.959 444 R HN 2.144 nan 8.270 nan 0.000 0.428 445 D N 0.907 121.296 120.400 -0.019 0.000 2.859 445 D HA 0.194 4.802 4.640 -0.053 0.000 0.215 445 D C 1.634 177.936 176.300 0.004 0.000 1.253 445 D CA 2.082 56.078 54.000 -0.008 0.000 0.673 445 D CB -1.574 39.218 40.800 -0.013 0.000 0.941 445 D HN 2.381 nan 8.370 nan 0.000 0.394 446 G N -3.199 105.612 108.800 0.018 0.000 2.241 446 G HA2 0.322 4.250 3.960 -0.053 0.000 0.244 446 G HA3 0.322 4.250 3.960 -0.053 0.000 0.244 446 G C 0.935 175.869 174.900 0.057 0.000 0.998 446 G CA 1.333 46.453 45.100 0.034 0.000 0.621 446 G HN 2.280 nan 8.290 nan 0.000 0.519 447 L N -0.849 120.407 121.223 0.055 0.000 2.304 447 L HA 0.913 5.221 4.340 -0.053 0.000 0.268 447 L C -0.077 176.881 176.870 0.147 0.000 1.010 447 L CA -1.197 53.699 54.840 0.093 0.000 0.813 447 L CB 1.131 43.215 42.059 0.042 0.000 1.315 447 L HN 0.649 nan 8.230 nan 0.000 0.445 448 Y N 0.860 121.233 120.300 0.122 0.000 2.388 448 Y HA 0.623 5.140 4.550 -0.053 0.000 0.328 448 Y C 0.107 176.141 175.900 0.223 0.000 0.963 448 Y CA -1.014 57.185 58.100 0.166 0.000 1.240 448 Y CB 0.718 39.282 38.460 0.172 0.000 1.118 448 Y HN 0.942 nan 8.280 nan 0.000 0.484 449 Y N 5.817 126.202 120.300 0.141 0.000 2.336 449 Y HA 0.615 5.133 4.550 -0.053 0.000 0.335 449 Y C -0.731 175.421 175.900 0.420 0.000 1.046 449 Y CA -1.247 57.000 58.100 0.245 0.000 1.198 449 Y CB 0.425 38.939 38.460 0.090 0.000 1.182 449 Y HN 0.698 nan 8.280 nan 0.000 0.502 450 L N 4.214 125.756 121.223 0.531 0.000 2.312 450 L HA 0.568 4.876 4.340 -0.053 0.000 0.281 450 L C 1.173 178.248 176.870 0.342 0.000 1.070 450 L CA -0.562 54.562 54.840 0.474 0.000 0.805 450 L CB 1.525 43.812 42.059 0.380 0.000 1.174 450 L HN 1.029 nan 8.230 nan 0.000 0.434 451 T N 0.003 114.605 114.554 0.080 0.000 2.937 451 T HA -0.018 4.300 4.350 -0.053 0.000 0.316 451 T C 1.048 175.746 174.700 -0.003 0.000 1.079 451 T CA 0.084 62.047 62.100 -0.227 0.000 1.131 451 T CB 0.296 69.152 68.868 -0.019 0.000 1.000 451 T HN 0.828 nan 8.240 nan 0.000 0.549 452 E N 1.169 121.363 120.200 -0.010 0.000 2.153 452 E HA -0.242 4.076 4.350 -0.053 0.000 0.194 452 E C 2.073 178.694 176.600 0.035 0.000 0.988 452 E CA 1.597 58.031 56.400 0.057 0.000 0.811 452 E CB -0.051 29.691 29.700 0.070 0.000 0.746 452 E HN 0.876 nan 8.360 nan 0.000 0.466 453 Q N 0.300 120.112 119.800 0.020 0.000 2.123 453 Q HA -0.197 4.111 4.340 -0.053 0.000 0.199 453 Q C 2.088 178.107 176.000 0.032 0.000 0.966 453 Q CA 1.522 57.340 55.803 0.025 0.000 0.845 453 Q CB -0.172 28.581 28.738 0.025 0.000 0.907 453 Q HN 0.335 nan 8.270 nan 0.000 0.439 454 Q N 0.247 120.071 119.800 0.040 0.000 2.226 454 Q HA -0.127 4.181 4.340 -0.053 0.000 0.204 454 Q C 2.156 178.145 176.000 -0.019 0.000 0.975 454 Q CA 1.272 57.071 55.803 -0.006 0.000 0.866 454 Q CB -0.204 28.514 28.738 -0.034 0.000 0.915 454 Q HN 0.613 nan 8.270 nan 0.000 0.440 455 A N 0.679 123.508 122.820 0.015 0.000 1.873 455 A HA -0.229 4.059 4.320 -0.053 0.000 0.215 455 A C 2.046 179.623 177.584 -0.011 0.000 1.186 455 A CA 1.106 53.149 52.037 0.010 0.000 0.616 455 A CB -0.397 18.637 19.000 0.057 0.000 0.823 455 A HN 0.197 nan 8.150 nan 0.000 0.442 456 Q N -0.278 119.522 119.800 0.000 0.000 2.062 456 Q HA -0.257 4.051 4.340 -0.053 0.000 0.209 456 Q C 2.426 178.413 176.000 -0.022 0.000 0.996 456 Q CA 2.108 57.907 55.803 -0.007 0.000 0.859 456 Q CB -1.047 27.690 28.738 -0.002 0.000 0.920 456 Q HN 0.638 nan 8.270 nan 0.000 0.415 457 A N 0.035 122.840 122.820 -0.025 0.000 1.997 457 A HA -0.217 4.071 4.320 -0.053 0.000 0.221 457 A C 2.190 179.738 177.584 -0.059 0.000 1.172 457 A CA 1.705 53.719 52.037 -0.038 0.000 0.645 457 A CB -0.666 18.309 19.000 -0.041 0.000 0.813 457 A HN 0.394 nan 8.150 nan 0.000 0.454 458 I N -1.030 119.496 120.570 -0.074 0.000 2.270 458 I HA -0.133 4.005 4.170 -0.053 0.000 0.239 458 I C 2.237 178.309 176.117 -0.075 0.000 1.080 458 I CA 0.720 61.961 61.300 -0.099 0.000 1.383 458 I CB -0.302 37.615 38.000 -0.140 0.000 1.097 458 I HN 0.231 nan 8.210 nan 0.000 0.420 459 L N 0.540 121.730 121.223 -0.056 0.000 2.189 459 L HA -0.274 4.034 4.340 -0.053 0.000 0.214 459 L C 1.638 178.486 176.870 -0.035 0.000 1.097 459 L CA 1.149 55.965 54.840 -0.039 0.000 0.764 459 L CB -0.594 41.452 42.059 -0.021 0.000 0.900 459 L HN 0.321 nan 8.230 nan 0.000 0.436 460 D N -0.257 120.122 120.400 -0.035 0.000 2.323 460 D HA 0.067 4.675 4.640 -0.053 0.000 0.209 460 D C 0.896 177.175 176.300 -0.035 0.000 0.973 460 D CA 0.225 54.206 54.000 -0.030 0.000 0.874 460 D CB 0.121 40.907 40.800 -0.025 0.000 0.930 460 D HN 0.251 nan 8.370 nan 0.000 0.521 461 L N 0.206 121.402 121.223 -0.046 0.000 2.417 461 L HA 0.370 4.678 4.340 -0.053 0.000 0.268 461 L C -0.265 176.577 176.870 -0.048 0.000 1.158 461 L CA -0.621 54.189 54.840 -0.050 0.000 0.819 461 L CB 0.962 42.983 42.059 -0.064 0.000 1.112 461 L HN -0.295 nan 8.230 nan 0.000 0.458 462 R N 2.729 123.201 120.500 -0.045 0.000 2.457 462 R HA 0.271 4.579 4.340 -0.053 0.000 0.284 462 R C 0.878 177.150 176.300 -0.047 0.000 1.024 462 R CA -0.978 55.098 56.100 -0.041 0.000 1.025 462 R CB 1.101 31.380 30.300 -0.034 0.000 1.063 462 R HN 0.590 nan 8.270 nan 0.000 0.493 463 L N 2.285 123.483 121.223 -0.042 0.000 2.034 463 L HA -0.329 3.979 4.340 -0.053 0.000 0.217 463 L C 2.509 179.351 176.870 -0.046 0.000 1.077 463 L CA 1.836 56.651 54.840 -0.042 0.000 0.769 463 L CB -0.852 41.186 42.059 -0.034 0.000 0.890 463 L HN 0.746 nan 8.230 nan 0.000 0.435 464 Q N -0.531 119.244 119.800 -0.042 0.000 2.231 464 Q HA -0.371 3.937 4.340 -0.053 0.000 0.217 464 Q C 2.211 178.176 176.000 -0.059 0.000 1.013 464 Q CA 3.374 59.151 55.803 -0.044 0.000 0.917 464 Q CB -0.093 28.622 28.738 -0.038 0.000 0.968 464 Q HN 0.595 nan 8.270 nan 0.000 0.414 465 K N 0.117 120.476 120.400 -0.069 0.000 2.296 465 K HA 0.057 4.345 4.320 -0.053 0.000 0.200 465 K C 1.504 178.027 176.600 -0.130 0.000 1.048 465 K CA 1.024 57.255 56.287 -0.094 0.000 0.966 465 K CB -0.531 31.916 32.500 -0.089 0.000 0.754 465 K HN 0.372 nan 8.250 nan 0.000 0.466 466 L N 2.014 123.174 121.223 -0.105 0.000 2.786 466 L HA 0.005 4.313 4.340 -0.053 0.000 0.250 466 L C 1.140 177.950 176.870 -0.101 0.000 1.151 466 L CA -0.028 54.749 54.840 -0.105 0.000 0.910 466 L CB -1.185 40.838 42.059 -0.060 0.000 1.082 466 L HN 0.285 nan 8.230 nan 0.000 0.433 467 T N -0.640 113.842 114.554 -0.120 0.000 2.770 467 T HA 0.299 4.617 4.350 -0.053 0.000 0.281 467 T C 1.414 176.051 174.700 -0.105 0.000 0.981 467 T CA 0.290 62.337 62.100 -0.087 0.000 0.955 467 T CB 1.670 70.496 68.868 -0.070 0.000 1.060 467 T HN 0.347 nan 8.240 nan 0.000 0.531 468 G N -0.011 108.766 108.800 -0.039 0.000 2.434 468 G HA2 -0.044 3.884 3.960 -0.053 0.000 0.214 468 G HA3 -0.044 3.884 3.960 -0.053 0.000 0.214 468 G C 1.549 176.434 174.900 -0.025 0.000 1.202 468 G CA 1.016 46.122 45.100 0.009 0.000 0.788 468 G HN 0.886 nan 8.290 nan 0.000 0.539 469 L N 0.623 121.823 121.223 -0.038 0.000 2.821 469 L HA 0.587 4.895 4.340 -0.053 0.000 0.254 469 L C 2.287 179.111 176.870 -0.076 0.000 1.151 469 L CA 2.151 56.969 54.840 -0.037 0.000 0.937 469 L CB -2.069 39.974 42.059 -0.025 0.000 1.141 469 L HN 0.607 nan 8.230 nan 0.000 0.425 470 E N -1.986 118.115 120.200 -0.166 0.000 2.110 470 E HA -0.071 4.247 4.350 -0.053 0.000 0.193 470 E C 2.054 178.532 176.600 -0.204 0.000 0.950 470 E CA 0.710 56.972 56.400 -0.230 0.000 0.840 470 E CB -0.706 28.771 29.700 -0.371 0.000 0.809 470 E HN 0.838 nan 8.360 nan 0.000 0.465 471 H N 0.202 119.253 119.070 -0.032 0.000 2.319 471 H HA -0.059 4.465 4.556 -0.053 0.000 0.299 471 H C 2.610 177.923 175.328 -0.025 0.000 1.092 471 H CA 2.355 58.382 56.048 -0.036 0.000 1.302 471 H CB -0.759 28.981 29.762 -0.037 0.000 1.373 471 H HN 0.644 nan 8.280 nan 0.000 0.497 472 E N 1.709 121.967 120.200 0.096 0.000 2.033 472 E HA -0.271 4.047 4.350 -0.053 0.000 0.199 472 E C 2.464 179.082 176.600 0.030 0.000 1.011 472 E CA 2.618 59.047 56.400 0.049 0.000 0.815 472 E CB -1.104 28.615 29.700 0.032 0.000 0.755 472 E HN 0.679 nan 8.360 nan 0.000 0.451 473 K N -0.370 120.034 120.400 0.006 0.000 2.152 473 K HA 0.108 4.396 4.320 -0.053 0.000 0.206 473 K C 2.295 178.903 176.600 0.015 0.000 1.048 473 K CA 1.705 57.993 56.287 0.002 0.000 0.933 473 K CB -0.509 31.980 32.500 -0.019 0.000 0.721 473 K HN 0.287 nan 8.250 nan 0.000 0.447 474 L N -0.345 120.887 121.223 0.015 0.000 2.189 474 L HA 0.233 4.541 4.340 -0.053 0.000 0.199 474 L C 3.153 180.058 176.870 0.059 0.000 1.074 474 L CA 1.501 56.359 54.840 0.029 0.000 0.783 474 L CB -0.660 41.399 42.059 0.001 0.000 0.955 474 L HN 0.320 nan 8.230 nan 0.000 0.460 475 L N -1.302 119.945 121.223 0.040 0.000 2.137 475 L HA -0.288 4.021 4.340 -0.053 0.000 0.213 475 L C 2.176 179.099 176.870 0.088 0.000 1.085 475 L CA 2.832 57.697 54.840 0.042 0.000 0.760 475 L CB -1.773 40.298 42.059 0.020 0.000 0.893 475 L HN 0.310 nan 8.230 nan 0.000 0.434 476 D N -1.608 118.833 120.400 0.068 0.000 2.117 476 D HA -0.157 4.451 4.640 -0.053 0.000 0.198 476 D C 2.183 178.528 176.300 0.075 0.000 0.982 476 D CA 1.287 55.325 54.000 0.062 0.000 0.828 476 D CB 0.062 40.887 40.800 0.041 0.000 0.967 476 D HN 0.780 nan 8.370 nan 0.000 0.464 477 E N -1.031 119.220 120.200 0.084 0.000 2.046 477 E HA -0.196 4.122 4.350 -0.053 0.000 0.190 477 E C 1.815 178.477 176.600 0.105 0.000 0.982 477 E CA 0.517 56.964 56.400 0.078 0.000 0.800 477 E CB -0.100 29.640 29.700 0.066 0.000 0.756 477 E HN 0.349 nan 8.360 nan 0.000 0.449 478 Y N 1.079 121.383 120.300 0.006 0.000 2.081 478 Y HA -0.352 4.167 4.550 -0.052 0.000 0.280 478 Y C 2.609 178.515 175.900 0.010 0.000 1.163 478 Y CA 3.189 61.295 58.100 0.009 0.000 1.135 478 Y CB -0.563 37.902 38.460 0.009 0.000 0.970 478 Y HN 0.067 nan 8.280 nan 0.000 0.498 479 K N 0.500 121.027 120.400 0.212 0.000 2.034 479 K HA -0.289 3.999 4.320 -0.053 0.000 0.214 479 K C 1.815 178.438 176.600 0.038 0.000 1.051 479 K CA 2.276 58.630 56.287 0.112 0.000 0.931 479 K CB -1.275 31.279 32.500 0.090 0.000 0.715 479 K HN 0.699 nan 8.250 nan 0.000 0.446 480 E N 0.079 120.298 120.200 0.031 0.000 2.153 480 E HA -0.039 4.280 4.350 -0.053 0.000 0.194 480 E C 2.216 178.802 176.600 -0.024 0.000 0.988 480 E CA 1.090 57.495 56.400 0.007 0.000 0.811 480 E CB -0.181 29.528 29.700 0.015 0.000 0.746 480 E HN 0.486 nan 8.360 nan 0.000 0.466 481 L N 0.433 121.621 121.223 -0.058 0.000 2.044 481 L HA -0.165 4.143 4.340 -0.053 0.000 0.205 481 L C 2.378 179.169 176.870 -0.132 0.000 1.075 481 L CA 0.848 55.623 54.840 -0.109 0.000 0.747 481 L CB -0.321 41.633 42.059 -0.175 0.000 0.903 481 L HN 0.176 nan 8.230 nan 0.000 0.435 482 L N -0.450 120.672 121.223 -0.169 0.000 2.012 482 L HA -0.271 4.037 4.340 -0.053 0.000 0.210 482 L C 2.100 178.931 176.870 -0.065 0.000 1.073 482 L CA 1.497 56.258 54.840 -0.131 0.000 0.748 482 L CB -0.834 41.163 42.059 -0.103 0.000 0.891 482 L HN 0.229 nan 8.230 nan 0.000 0.431 483 D N -0.352 120.024 120.400 -0.040 0.000 2.149 483 D HA -0.238 4.370 4.640 -0.053 0.000 0.194 483 D C 2.363 178.649 176.300 -0.023 0.000 1.001 483 D CA 1.331 55.318 54.000 -0.021 0.000 0.849 483 D CB -0.073 40.722 40.800 -0.007 0.000 0.939 483 D HN 0.386 nan 8.370 nan 0.000 0.449 484 Q N -0.368 119.414 119.800 -0.030 0.000 2.049 484 Q HA -0.036 4.272 4.340 -0.053 0.000 0.198 484 Q C 2.403 178.385 176.000 -0.028 0.000 0.971 484 Q CA 0.690 56.479 55.803 -0.023 0.000 0.833 484 Q CB -0.020 28.704 28.738 -0.023 0.000 0.896 484 Q HN 0.352 nan 8.270 nan 0.000 0.434 485 I N 0.878 121.420 120.570 -0.047 0.000 2.151 485 I HA -0.357 3.782 4.170 -0.053 0.000 0.243 485 I C 2.445 178.541 176.117 -0.035 0.000 1.080 485 I CA 0.981 62.251 61.300 -0.049 0.000 1.339 485 I CB -0.569 37.386 38.000 -0.075 0.000 1.039 485 I HN 0.209 nan 8.210 nan 0.000 0.409 486 A N 0.754 123.555 122.820 -0.032 0.000 1.881 486 A HA -0.358 3.930 4.320 -0.053 0.000 0.219 486 A C 2.236 179.811 177.584 -0.015 0.000 1.215 486 A CA 2.644 54.668 52.037 -0.021 0.000 0.648 486 A CB -0.799 18.191 19.000 -0.017 0.000 0.832 486 A HN 0.473 nan 8.150 nan 0.000 0.455 487 E N -0.081 120.112 120.200 -0.012 0.000 2.106 487 E HA -0.071 4.247 4.350 -0.053 0.000 0.192 487 E C 1.844 178.441 176.600 -0.005 0.000 0.984 487 E CA 1.172 57.568 56.400 -0.007 0.000 0.806 487 E CB -0.460 29.238 29.700 -0.003 0.000 0.750 487 E HN 0.598 nan 8.360 nan 0.000 0.458 488 L N -0.074 121.145 121.223 -0.006 0.000 2.012 488 L HA -0.180 4.128 4.340 -0.053 0.000 0.210 488 L C 2.544 179.412 176.870 -0.005 0.000 1.073 488 L CA 1.178 56.017 54.840 -0.002 0.000 0.748 488 L CB -0.461 41.596 42.059 -0.003 0.000 0.891 488 L HN 0.200 nan 8.230 nan 0.000 0.431 489 L N -0.793 120.424 121.223 -0.011 0.000 2.191 489 L HA -0.179 4.129 4.340 -0.053 0.000 0.212 489 L C 2.732 179.596 176.870 -0.009 0.000 1.103 489 L CA 1.067 55.900 54.840 -0.011 0.000 0.769 489 L CB -0.389 41.660 42.059 -0.016 0.000 0.908 489 L HN 0.211 nan 8.230 nan 0.000 0.438 490 R N -0.306 120.190 120.500 -0.008 0.000 2.119 490 R HA -0.037 4.271 4.340 -0.053 0.000 0.222 490 R C 2.243 178.540 176.300 -0.006 0.000 1.088 490 R CA 0.920 57.016 56.100 -0.007 0.000 0.984 490 R CB -0.197 30.099 30.300 -0.006 0.000 0.884 490 R HN 0.304 nan 8.270 nan 0.000 0.447 491 I N 0.923 121.491 120.570 -0.005 0.000 2.179 491 I HA -0.295 3.843 4.170 -0.053 0.000 0.242 491 I C 2.109 178.223 176.117 -0.005 0.000 1.088 491 I CA 1.403 62.701 61.300 -0.004 0.000 1.357 491 I CB -0.156 37.843 38.000 -0.002 0.000 1.051 491 I HN 0.126 nan 8.210 nan 0.000 0.409 492 L N 0.102 121.323 121.223 -0.003 0.000 2.131 492 L HA -0.126 4.182 4.340 -0.053 0.000 0.210 492 L C 2.582 179.450 176.870 -0.005 0.000 1.092 492 L CA 1.367 56.205 54.840 -0.003 0.000 0.759 492 L CB -1.079 40.980 42.059 -0.000 0.000 0.903 492 L HN 0.336 nan 8.230 nan 0.000 0.435 493 G N -1.451 107.345 108.800 -0.006 0.000 2.443 493 G HA2 -0.180 3.748 3.960 -0.053 0.000 0.219 493 G HA3 -0.180 3.748 3.960 -0.053 0.000 0.219 493 G C 0.773 175.669 174.900 -0.007 0.000 1.131 493 G CA 0.638 45.734 45.100 -0.007 0.000 0.775 493 G HN 0.295 nan 8.290 nan 0.000 0.547 494 S N -0.815 114.880 115.700 -0.008 0.000 2.707 494 S HA 0.604 5.042 4.470 -0.053 0.000 0.303 494 S C 0.994 175.587 174.600 -0.011 0.000 1.132 494 S CA 0.210 58.405 58.200 -0.009 0.000 1.046 494 S CB 1.435 64.630 63.200 -0.009 0.000 1.004 494 S HN 0.393 nan 8.310 nan 0.000 0.483 495 A N 3.993 126.806 122.820 -0.012 0.000 1.969 495 A HA -0.012 4.276 4.320 -0.053 0.000 0.218 495 A C 1.678 179.251 177.584 -0.018 0.000 1.169 495 A CA 1.638 53.666 52.037 -0.015 0.000 0.635 495 A CB -0.553 18.438 19.000 -0.015 0.000 0.810 495 A HN 0.793 nan 8.150 nan 0.000 0.445 496 D N -0.473 119.917 120.400 -0.017 0.000 2.097 496 D HA -0.154 4.454 4.640 -0.053 0.000 0.195 496 D C 2.105 178.395 176.300 -0.017 0.000 0.989 496 D CA 1.626 55.615 54.000 -0.018 0.000 0.827 496 D CB -0.266 40.524 40.800 -0.016 0.000 0.966 496 D HN 0.521 nan 8.370 nan 0.000 0.456 497 R N 0.533 121.024 120.500 -0.014 0.000 2.148 497 R HA -0.017 4.291 4.340 -0.053 0.000 0.227 497 R C 2.174 178.466 176.300 -0.013 0.000 1.103 497 R CA 0.779 56.871 56.100 -0.012 0.000 0.983 497 R CB -0.460 29.835 30.300 -0.009 0.000 0.874 497 R HN 0.240 nan 8.270 nan 0.000 0.451 498 L N -0.776 120.437 121.223 -0.015 0.000 2.162 498 L HA 0.031 4.339 4.340 -0.053 0.000 0.205 498 L C 1.616 178.472 176.870 -0.024 0.000 1.086 498 L CA 0.722 55.551 54.840 -0.018 0.000 0.778 498 L CB -0.065 41.983 42.059 -0.018 0.000 0.928 498 L HN 0.226 nan 8.230 nan 0.000 0.446 499 M N -0.393 119.193 119.600 -0.024 0.000 2.279 499 M HA -0.168 4.280 4.480 -0.053 0.000 0.264 499 M C 2.040 178.326 176.300 -0.022 0.000 1.062 499 M CA 1.244 56.528 55.300 -0.027 0.000 1.099 499 M CB -1.083 31.499 32.600 -0.030 0.000 1.394 499 M HN 0.226 nan 8.290 nan 0.000 0.426 500 E N 0.356 120.545 120.200 -0.018 0.000 2.031 500 E HA -0.100 4.218 4.350 -0.053 0.000 0.193 500 E C 2.159 178.751 176.600 -0.012 0.000 0.994 500 E CA 1.041 57.432 56.400 -0.014 0.000 0.800 500 E CB -0.396 29.297 29.700 -0.011 0.000 0.752 500 E HN 0.232 nan 8.360 nan 0.000 0.447 501 V N 0.749 120.655 119.914 -0.013 0.000 2.380 501 V HA -0.280 3.808 4.120 -0.053 0.000 0.251 501 V C 2.280 178.365 176.094 -0.016 0.000 1.063 501 V CA 1.781 64.074 62.300 -0.012 0.000 1.055 501 V CB -0.452 31.363 31.823 -0.012 0.000 0.657 501 V HN 0.282 nan 8.190 nan 0.000 0.455 502 I N -0.808 119.747 120.570 -0.024 0.000 2.252 502 I HA -0.222 3.916 4.170 -0.053 0.000 0.245 502 I C 2.731 178.843 176.117 -0.009 0.000 1.102 502 I CA 1.512 62.794 61.300 -0.030 0.000 1.385 502 I CB -0.401 37.570 38.000 -0.049 0.000 1.064 502 I HN 0.179 nan 8.210 nan 0.000 0.414 503 R N 0.504 121.000 120.500 -0.007 0.000 2.081 503 R HA -0.189 4.120 4.340 -0.053 0.000 0.235 503 R C 2.206 178.509 176.300 0.004 0.000 1.131 503 R CA 1.557 57.657 56.100 0.000 0.000 0.960 503 R CB -0.249 30.047 30.300 -0.007 0.000 0.856 503 R HN 0.395 nan 8.270 nan 0.000 0.436 504 E N 0.299 120.500 120.200 0.001 0.000 2.106 504 E HA -0.167 4.151 4.350 -0.053 0.000 0.192 504 E C 1.813 178.419 176.600 0.011 0.000 0.984 504 E CA 1.029 57.431 56.400 0.004 0.000 0.806 504 E CB 0.133 29.834 29.700 0.001 0.000 0.750 504 E HN 0.344 nan 8.360 nan 0.000 0.458 505 E N 0.237 120.444 120.200 0.012 0.000 2.150 505 E HA -0.155 4.163 4.350 -0.053 0.000 0.193 505 E C 2.068 178.692 176.600 0.040 0.000 0.985 505 E CA 0.576 56.990 56.400 0.023 0.000 0.814 505 E CB 0.075 29.783 29.700 0.013 0.000 0.752 505 E HN 0.263 nan 8.360 nan 0.000 0.466 506 L N 0.624 121.871 121.223 0.041 0.000 2.023 506 L HA -0.164 4.144 4.340 -0.053 0.000 0.205 506 L C 2.350 179.241 176.870 0.036 0.000 1.073 506 L CA 1.170 56.044 54.840 0.058 0.000 0.745 506 L CB -0.326 41.775 42.059 0.069 0.000 0.900 506 L HN 0.120 nan 8.230 nan 0.000 0.435 507 E N -0.036 120.176 120.200 0.020 0.000 2.097 507 E HA -0.300 4.018 4.350 -0.053 0.000 0.196 507 E C 2.038 178.646 176.600 0.012 0.000 1.000 507 E CA 1.374 57.779 56.400 0.009 0.000 0.804 507 E CB -0.129 29.572 29.700 0.002 0.000 0.740 507 E HN 0.207 nan 8.360 nan 0.000 0.454 508 L N 0.138 121.373 121.223 0.020 0.000 2.141 508 L HA -0.117 4.191 4.340 -0.053 0.000 0.209 508 L C 2.066 178.961 176.870 0.042 0.000 1.094 508 L CA 1.228 56.079 54.840 0.019 0.000 0.763 508 L CB -0.094 41.980 42.059 0.025 0.000 0.908 508 L HN -0.036 nan 8.230 nan 0.000 0.437 509 V N -0.361 119.599 119.914 0.078 0.000 2.407 509 V HA -0.181 3.907 4.120 -0.053 0.000 0.245 509 V C 2.752 178.924 176.094 0.130 0.000 1.041 509 V CA 1.612 64.008 62.300 0.159 0.000 1.040 509 V CB -0.602 31.288 31.823 0.111 0.000 0.671 509 V HN 0.476 nan 8.190 nan 0.000 0.455 510 R N 0.009 120.537 120.500 0.048 0.000 2.119 510 R HA -0.247 4.061 4.340 -0.053 0.000 0.246 510 R C 2.213 178.519 176.300 0.010 0.000 1.146 510 R CA 2.148 58.259 56.100 0.019 0.000 0.962 510 R CB -0.208 30.092 30.300 -0.000 0.000 0.863 510 R HN 0.580 nan 8.270 nan 0.000 0.442 511 E N -0.435 119.760 120.200 -0.009 0.000 2.371 511 E HA -0.099 4.220 4.350 -0.053 0.000 0.194 511 E C 1.308 177.839 176.600 -0.114 0.000 1.012 511 E CA 0.439 56.812 56.400 -0.045 0.000 0.860 511 E CB 0.344 30.018 29.700 -0.043 0.000 0.811 511 E HN 0.447 nan 8.360 nan 0.000 0.502 512 Q N -1.548 118.146 119.800 -0.178 0.000 2.317 512 Q HA 0.086 4.394 4.340 -0.053 0.000 0.220 512 Q C 0.213 175.752 176.000 -0.769 0.000 0.873 512 Q CA 0.179 55.674 55.803 -0.514 0.000 0.936 512 Q CB 0.692 28.967 28.738 -0.771 0.000 1.105 512 Q HN 0.189 nan 8.270 nan 0.000 0.520 513 F N -1.706 118.206 119.950 -0.062 0.000 2.964 513 F HA 0.246 4.725 4.527 -0.080 0.000 0.371 513 F C 1.013 176.801 175.800 -0.021 0.000 1.026 513 F CA -0.494 57.474 58.000 -0.054 0.000 1.106 513 F CB 0.340 39.276 39.000 -0.106 0.000 1.135 513 F HN -0.132 nan 8.300 nan 0.000 0.557 514 G N 1.745 110.615 108.800 0.116 0.000 2.414 514 G HA2 0.367 4.295 3.960 -0.053 0.000 0.236 514 G HA3 0.367 4.295 3.960 -0.053 0.000 0.236 514 G C -0.651 174.314 174.900 0.109 0.000 1.293 514 G CA 0.251 45.403 45.100 0.086 0.000 0.869 514 G HN 0.237 nan 8.290 nan 0.000 0.556 515 D N -1.230 119.256 120.400 0.143 0.000 2.592 515 D HA 0.624 5.232 4.640 -0.053 0.000 0.263 515 D C 0.132 176.472 176.300 0.066 0.000 1.132 515 D CA -0.713 53.346 54.000 0.099 0.000 0.996 515 D CB 0.508 41.373 40.800 0.107 0.000 1.442 515 D HN 0.637 nan 8.370 nan 0.000 0.486 516 K N 0.430 120.850 120.400 0.033 0.000 2.451 516 K HA 0.219 4.507 4.320 -0.053 0.000 0.280 516 K C 0.625 177.229 176.600 0.005 0.000 1.020 516 K CA -0.179 56.117 56.287 0.015 0.000 1.008 516 K CB -0.145 32.357 32.500 0.005 0.000 0.917 516 K HN 0.671 nan 8.250 nan 0.000 0.478 517 R N 1.151 121.651 120.500 0.000 0.000 2.678 517 R HA -0.045 4.263 4.340 -0.053 0.000 0.264 517 R C 0.589 176.870 176.300 -0.032 0.000 0.995 517 R CA 0.919 57.006 56.100 -0.021 0.000 1.098 517 R CB 0.285 30.571 30.300 -0.022 0.000 0.949 517 R HN 0.845 nan 8.270 nan 0.000 0.422 518 R N 1.026 121.496 120.500 -0.052 0.000 2.276 518 R HA 0.114 4.422 4.340 -0.053 0.000 0.195 518 R C 0.028 176.315 176.300 -0.022 0.000 0.908 518 R CA 0.338 56.416 56.100 -0.037 0.000 1.083 518 R CB 0.557 30.829 30.300 -0.047 0.000 1.182 518 R HN 0.547 nan 8.270 nan 0.000 0.608 519 T N 1.599 116.127 114.554 -0.043 0.000 2.889 519 T HA 0.116 4.434 4.350 -0.053 0.000 0.291 519 T C -0.437 174.247 174.700 -0.026 0.000 0.995 519 T CA -0.240 61.853 62.100 -0.011 0.000 1.092 519 T CB 1.835 70.677 68.868 -0.044 0.000 0.954 519 T HN 0.065 nan 8.240 nan 0.000 0.506 520 E N 2.668 122.869 120.200 0.001 0.000 2.191 520 E HA 0.400 4.718 4.350 -0.053 0.000 0.278 520 E C -1.007 175.589 176.600 -0.006 0.000 0.972 520 E CA -0.606 55.790 56.400 -0.006 0.000 0.804 520 E CB 0.778 30.479 29.700 0.001 0.000 1.110 520 E HN 0.494 nan 8.360 nan 0.000 0.394 521 I N 3.713 124.275 120.570 -0.014 0.000 2.354 521 I HA 0.193 4.331 4.170 -0.053 0.000 0.292 521 I C 0.524 176.637 176.117 -0.006 0.000 0.989 521 I CA -0.274 61.020 61.300 -0.011 0.000 1.188 521 I CB 1.771 39.759 38.000 -0.019 0.000 1.342 521 I HN 0.557 nan 8.210 nan 0.000 0.457 522 T N 0.000 114.552 114.554 -0.004 0.000 3.816 522 T HA 0.000 4.318 4.350 -0.053 0.000 0.228 522 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 522 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 522 T HN 0.000 nan 8.240 nan 0.000 0.658