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 2wrf_1_E DATA FIRST_RESID 7 DATA SEQUENCE IcVGYHSNNS TEKVDTILER NVTVTHAQDI LEKTHNGKLc KLNGIPPLEL DATA SEQUENCE GDcSIAGWLL GNPEcDRLLT VPEWSYIMEK ENPRNGLcYP GSFNDYEELK DATA SEQUENCE HLISSVTHFE KVKILPKDRW TQHTTTGGSQ GcAVFDNPSF FRNMVWLTKK DATA SEQUENCE GSNYPVAKGS YNNTSGEQML IIWGVHHPND ETEQRTLYQN VGAYVSVGTS DATA SEQUENCE TLNKRSLPEI ATRPEVNGQG GRMEFSWTIL DIWDTINFES TGNLIAPEYG DATA SEQUENCE FKISKRGSSG IMKTEGTLEN cETKcQTPLG AINTTLPFHN IHPLTIGEcP DATA SEQUENCE KYVKSERLVL ATGLRNVPQX XXXGLFGAIA GFIEGGWQGM VDGWYGYHHS DATA SEQUENCE NDQGSGYAAD KESTQKAFDG ITNKVNSVIE KMNTQFEAVG KEFSNLEKRL DATA SEQUENCE ENLNKKMEDG FLDVWTYNAE LLVLMENEMT LDFHDSNVKN LYDKVRMQLR DATA SEQUENCE DNVKELGNGc FEFYHKcDDE cMNSVKNGTY DYSKYEEESK 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.434 176.117 0.528 0.000 1.063 7 I CA 0.000 61.520 61.300 0.366 0.000 1.566 7 I CB 0.000 38.123 38.000 0.205 0.000 1.214 8 c N 6.470 125.390 118.600 0.533 0.000 2.379 8 c HA 0.678 5.244 4.570 -0.007 0.000 0.323 8 c C -0.034 174.460 174.090 0.672 0.000 1.262 8 c CA -0.621 56.073 56.329 0.608 0.000 1.581 8 c CB 1.437 44.306 42.510 0.599 0.000 2.221 8 c HN 0.402 nan 8.230 nan 0.000 0.497 9 V N 3.413 123.701 119.914 0.624 0.000 2.439 9 V HA 0.878 4.994 4.120 -0.007 0.000 0.282 9 V C 0.693 176.846 176.094 0.098 0.000 1.039 9 V CA 0.535 63.109 62.300 0.457 0.000 0.913 9 V CB 1.170 33.459 31.823 0.776 0.000 0.983 9 V HN 1.183 nan 8.190 nan 0.000 0.460 10 G N 3.509 112.168 108.800 -0.235 0.000 2.550 10 G HA2 0.674 4.630 3.960 -0.007 0.000 0.293 10 G HA3 0.674 4.630 3.960 -0.007 0.000 0.293 10 G C -1.898 172.625 174.900 -0.627 0.000 1.402 10 G CA -0.605 44.032 45.100 -0.771 0.000 0.784 10 G HN 0.725 nan 8.290 nan 0.000 0.482 11 Y N -1.650 118.327 120.300 -0.537 0.000 2.545 11 Y HA 0.769 5.315 4.550 -0.006 0.000 0.348 11 Y C -0.068 175.720 175.900 -0.187 0.000 1.002 11 Y CA -1.724 56.254 58.100 -0.204 0.000 1.039 11 Y CB 0.855 39.246 38.460 -0.116 0.000 1.271 11 Y HN 0.786 nan 8.280 nan 0.000 0.467 12 H N 1.527 120.662 119.070 0.108 0.000 2.972 12 H HA 0.513 5.065 4.556 -0.007 0.000 0.343 12 H C -0.470 174.915 175.328 0.095 0.000 1.054 12 H CA 0.889 56.993 56.048 0.093 0.000 1.412 12 H CB 0.357 30.271 29.762 0.253 0.000 1.385 12 H HN 1.116 nan 8.280 nan 0.000 0.600 13 S N 2.773 118.222 115.700 -0.418 0.000 2.627 13 S HA 0.685 5.151 4.470 -0.007 0.000 0.283 13 S C -0.547 173.679 174.600 -0.623 0.000 1.127 13 S CA -0.370 57.569 58.200 -0.435 0.000 0.863 13 S CB 1.498 64.597 63.200 -0.168 0.000 1.121 13 S HN 1.063 nan 8.310 nan 0.000 0.479 14 N N -0.363 118.105 118.700 -0.388 0.000 3.339 14 N HA 0.241 4.977 4.740 -0.007 0.000 0.275 14 N C -1.764 173.675 175.510 -0.118 0.000 1.514 14 N CA -0.774 52.153 53.050 -0.205 0.000 0.879 14 N CB 0.058 38.468 38.487 -0.128 0.000 1.557 14 N HN 0.276 nan 8.380 nan 0.000 0.524 15 N N -0.397 118.273 118.700 -0.050 0.000 2.878 15 N HA 0.057 4.793 4.740 -0.007 0.000 0.282 15 N C -0.722 174.761 175.510 -0.044 0.000 1.284 15 N CA 0.155 53.183 53.050 -0.036 0.000 1.053 15 N CB -0.329 38.154 38.487 -0.007 0.000 1.382 15 N HN 0.497 nan 8.380 nan 0.000 0.529 16 S N -0.209 115.440 115.700 -0.086 0.000 2.508 16 S HA 0.318 4.783 4.470 -0.007 0.000 0.284 16 S C 1.150 175.705 174.600 -0.075 0.000 1.192 16 S CA -0.533 57.612 58.200 -0.090 0.000 1.070 16 S CB 0.718 63.813 63.200 -0.175 0.000 1.004 16 S HN 0.418 nan 8.310 nan 0.000 0.493 17 T N 0.915 115.439 114.554 -0.050 0.000 3.040 17 T HA 0.332 4.677 4.350 -0.007 0.000 0.266 17 T C 0.139 174.816 174.700 -0.037 0.000 1.005 17 T CA -0.355 61.720 62.100 -0.041 0.000 0.906 17 T CB -0.087 68.765 68.868 -0.027 0.000 1.082 17 T HN 0.614 nan 8.240 nan 0.000 0.531 18 E N 1.778 121.955 120.200 -0.039 0.000 2.360 18 E HA 0.374 4.720 4.350 -0.007 0.000 0.269 18 E C -0.709 175.870 176.600 -0.034 0.000 1.022 18 E CA -0.215 56.169 56.400 -0.027 0.000 0.887 18 E CB 0.764 30.457 29.700 -0.011 0.000 0.990 18 E HN 0.121 nan 8.360 nan 0.000 0.426 19 K N 1.211 121.596 120.400 -0.026 0.000 2.164 19 K HA 0.367 4.683 4.320 -0.007 0.000 0.258 19 K C -0.710 175.876 176.600 -0.024 0.000 0.951 19 K CA -0.612 55.657 56.287 -0.030 0.000 0.844 19 K CB 1.776 34.259 32.500 -0.028 0.000 1.099 19 K HN 0.350 nan 8.250 nan 0.000 0.435 20 V N -1.720 118.177 119.914 -0.028 0.000 3.074 20 V HA 0.668 4.784 4.120 -0.007 0.000 0.314 20 V C -1.014 175.061 176.094 -0.031 0.000 1.117 20 V CA -0.886 61.400 62.300 -0.025 0.000 1.014 20 V CB 2.242 34.054 31.823 -0.019 0.000 1.057 20 V HN 0.567 nan 8.190 nan 0.000 0.438 21 D N 1.469 121.848 120.400 -0.034 0.000 2.198 21 D HA 0.765 5.401 4.640 -0.007 0.000 0.247 21 D C 0.228 176.504 176.300 -0.040 0.000 1.010 21 D CA 0.113 54.089 54.000 -0.039 0.000 0.880 21 D CB 2.071 42.845 40.800 -0.044 0.000 1.209 21 D HN 1.126 nan 8.370 nan 0.000 0.451 22 T N -2.045 112.484 114.554 -0.040 0.000 2.807 22 T HA 0.419 4.765 4.350 -0.007 0.000 0.277 22 T C 0.998 175.672 174.700 -0.044 0.000 1.006 22 T CA -0.720 61.356 62.100 -0.040 0.000 1.006 22 T CB 0.688 69.536 68.868 -0.035 0.000 1.274 22 T HN 0.249 nan 8.240 nan 0.000 0.569 23 I N -0.266 120.278 120.570 -0.044 0.000 2.500 23 I HA 0.152 4.318 4.170 -0.007 0.000 0.252 23 I C 1.699 177.793 176.117 -0.038 0.000 1.142 23 I CA 0.939 62.212 61.300 -0.045 0.000 1.451 23 I CB -0.070 37.903 38.000 -0.045 0.000 1.093 23 I HN 0.550 nan 8.210 nan 0.000 0.430 24 L N -0.545 120.657 121.223 -0.036 0.000 2.554 24 L HA 0.227 4.563 4.340 -0.007 0.000 0.225 24 L C 0.524 177.374 176.870 -0.033 0.000 1.104 24 L CA 0.117 54.937 54.840 -0.033 0.000 0.866 24 L CB 0.055 42.094 42.059 -0.034 0.000 1.047 24 L HN 0.161 nan 8.230 nan 0.000 0.468 25 E N 0.254 120.433 120.200 -0.035 0.000 2.378 25 E HA 0.323 4.669 4.350 -0.007 0.000 0.283 25 E C -1.033 175.545 176.600 -0.036 0.000 0.979 25 E CA -0.735 55.644 56.400 -0.035 0.000 0.795 25 E CB 1.748 31.426 29.700 -0.037 0.000 1.221 25 E HN -0.052 nan 8.360 nan 0.000 0.428 26 R N 2.293 122.773 120.500 -0.033 0.000 2.691 26 R HA 0.407 4.743 4.340 -0.007 0.000 0.259 26 R C -0.000 176.280 176.300 -0.033 0.000 1.048 26 R CA -0.900 55.180 56.100 -0.033 0.000 1.086 26 R CB 0.230 30.512 30.300 -0.030 0.000 1.166 26 R HN 0.682 nan 8.270 nan 0.000 0.526 27 N N -0.459 118.221 118.700 -0.033 0.000 2.708 27 N HA -0.156 4.580 4.740 -0.007 0.000 0.251 27 N C -0.687 174.801 175.510 -0.037 0.000 1.017 27 N CA 0.526 53.556 53.050 -0.032 0.000 0.742 27 N CB -1.161 37.309 38.487 -0.029 0.000 0.943 27 N HN 0.271 nan 8.380 nan 0.000 0.539 28 V N 0.963 120.853 119.914 -0.041 0.000 2.470 28 V HA 0.044 4.160 4.120 -0.007 0.000 0.276 28 V C 1.075 177.135 176.094 -0.055 0.000 1.040 28 V CA 0.008 62.279 62.300 -0.049 0.000 1.008 28 V CB 1.183 32.975 31.823 -0.051 0.000 0.990 28 V HN 0.217 nan 8.190 nan 0.000 0.477 29 T N 5.865 120.381 114.554 -0.063 0.000 2.851 29 T HA 0.443 4.789 4.350 -0.007 0.000 0.298 29 T C -0.077 174.564 174.700 -0.099 0.000 0.977 29 T CA -0.161 61.895 62.100 -0.074 0.000 1.126 29 T CB 0.984 69.808 68.868 -0.073 0.000 0.916 29 T HN 0.737 nan 8.240 nan 0.000 0.529 30 V N 0.637 120.486 119.914 -0.108 0.000 2.962 30 V HA 0.603 4.719 4.120 -0.007 0.000 0.313 30 V C 1.265 177.235 176.094 -0.206 0.000 1.099 30 V CA -0.568 61.644 62.300 -0.145 0.000 0.971 30 V CB 1.285 33.047 31.823 -0.101 0.000 1.028 30 V HN 0.861 nan 8.190 nan 0.000 0.430 31 T N -0.229 114.145 114.554 -0.300 0.000 2.720 31 T HA -0.041 4.305 4.350 -0.007 0.000 0.268 31 T C 0.507 174.673 174.700 -0.890 0.000 1.037 31 T CA 1.927 63.693 62.100 -0.557 0.000 1.144 31 T CB -0.643 67.963 68.868 -0.437 0.000 0.864 31 T HN 1.018 nan 8.240 nan 0.000 0.444 32 H N -0.431 118.681 119.070 0.070 0.000 3.086 32 H HA 0.748 5.300 4.556 -0.007 0.000 0.353 32 H C -0.303 175.082 175.328 0.095 0.000 1.134 32 H CA -0.454 55.670 56.048 0.127 0.000 1.248 32 H CB 1.546 31.466 29.762 0.262 0.000 1.878 32 H HN 0.457 nan 8.280 nan 0.000 0.527 33 A N 1.828 124.755 122.820 0.179 0.000 2.548 33 A HA 0.832 5.148 4.320 -0.007 0.000 0.262 33 A C -1.283 176.371 177.584 0.116 0.000 1.271 33 A CA -0.750 51.358 52.037 0.118 0.000 0.839 33 A CB 2.138 21.174 19.000 0.060 0.000 1.381 33 A HN 0.611 nan 8.150 nan 0.000 0.468 34 Q N -0.012 119.838 119.800 0.083 0.000 2.364 34 Q HA 0.352 4.688 4.340 -0.007 0.000 0.257 34 Q C -2.322 173.713 176.000 0.059 0.000 0.956 34 Q CA -0.526 55.322 55.803 0.075 0.000 0.924 34 Q CB 1.854 30.641 28.738 0.083 0.000 1.413 34 Q HN 0.677 nan 8.270 nan 0.000 0.418 35 D N 3.890 124.322 120.400 0.053 0.000 2.316 35 D HA 0.206 4.842 4.640 -0.007 0.000 0.245 35 D C 0.792 177.130 176.300 0.064 0.000 1.171 35 D CA -0.245 53.784 54.000 0.049 0.000 0.856 35 D CB 0.892 41.716 40.800 0.040 0.000 1.090 35 D HN 0.635 nan 8.370 nan 0.000 0.476 36 I N 1.119 121.738 120.570 0.082 0.000 3.956 36 I HA 0.272 4.438 4.170 -0.007 0.000 0.333 36 I C -0.073 176.147 176.117 0.172 0.000 1.302 36 I CA -0.306 61.072 61.300 0.129 0.000 1.122 36 I CB 0.228 38.339 38.000 0.184 0.000 1.013 36 I HN 0.121 nan 8.210 nan 0.000 0.405 37 L N 2.498 123.792 121.223 0.119 0.000 2.277 37 L HA 0.472 4.807 4.340 -0.007 0.000 0.284 37 L C 0.023 176.952 176.870 0.099 0.000 1.028 37 L CA -0.326 54.587 54.840 0.122 0.000 0.835 37 L CB 0.896 42.982 42.059 0.045 0.000 1.215 37 L HN 0.108 nan 8.230 nan 0.000 0.425 38 E N 3.731 124.007 120.200 0.126 0.000 2.376 38 E HA 0.099 4.445 4.350 -0.007 0.000 0.266 38 E C -0.031 176.645 176.600 0.126 0.000 1.009 38 E CA 0.739 57.205 56.400 0.111 0.000 0.902 38 E CB 0.853 30.621 29.700 0.114 0.000 0.972 38 E HN 0.602 nan 8.360 nan 0.000 0.439 39 K N 1.892 122.345 120.400 0.087 0.000 2.477 39 K HA 0.138 4.454 4.320 -0.007 0.000 0.208 39 K C -0.475 176.166 176.600 0.068 0.000 1.117 39 K CA 0.037 56.375 56.287 0.085 0.000 1.039 39 K CB 1.103 33.632 32.500 0.048 0.000 0.937 39 K HN 0.465 nan 8.250 nan 0.000 0.570 40 T N 0.637 115.216 114.554 0.042 0.000 2.876 40 T HA 0.338 4.684 4.350 -0.007 0.000 0.289 40 T C -1.555 173.140 174.700 -0.007 0.000 1.014 40 T CA -0.757 61.319 62.100 -0.039 0.000 0.986 40 T CB 0.798 69.626 68.868 -0.066 0.000 1.021 40 T HN 0.312 nan 8.240 nan 0.000 0.458 41 H N 2.319 121.389 119.070 0.000 0.000 2.679 41 H HA 0.575 5.128 4.556 -0.006 0.000 0.367 41 H C 1.176 176.491 175.328 -0.021 0.000 1.162 41 H CA -1.003 55.032 56.048 -0.021 0.000 1.181 41 H CB 0.721 30.465 29.762 -0.030 0.000 1.693 41 H HN 0.380 nan 8.280 nan 0.000 0.538 42 N N 1.422 120.200 118.700 0.130 0.000 2.069 42 N HA -0.238 4.498 4.740 -0.007 0.000 0.196 42 N C 1.487 177.064 175.510 0.113 0.000 1.024 42 N CA 2.954 56.052 53.050 0.079 0.000 0.869 42 N CB -0.519 37.997 38.487 0.049 0.000 1.035 42 N HN 1.099 nan 8.380 nan 0.000 0.434 43 G N -0.424 108.525 108.800 0.249 0.000 2.213 43 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.236 43 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.236 43 G C -0.133 174.815 174.900 0.080 0.000 0.991 43 G CA 0.700 45.929 45.100 0.215 0.000 0.629 43 G HN 0.689 nan 8.290 nan 0.000 0.517 44 K N -0.056 120.371 120.400 0.045 0.000 2.395 44 K HA 0.831 5.147 4.320 -0.007 0.000 0.247 44 K C -0.828 175.772 176.600 -0.000 0.000 0.973 44 K CA -1.257 55.038 56.287 0.013 0.000 0.828 44 K CB 2.137 34.645 32.500 0.014 0.000 1.272 44 K HN 0.069 nan 8.250 nan 0.000 0.439 45 L N 1.460 122.684 121.223 0.001 0.000 2.292 45 L HA 0.411 4.747 4.340 -0.007 0.000 0.284 45 L C -0.506 176.398 176.870 0.056 0.000 1.065 45 L CA -0.094 54.763 54.840 0.028 0.000 0.806 45 L CB 1.093 43.177 42.059 0.041 0.000 1.175 45 L HN 0.771 nan 8.230 nan 0.000 0.431 46 c N 0.310 118.968 118.600 0.097 0.000 3.318 46 c HA 0.504 5.070 4.570 -0.007 0.000 0.329 46 c C -0.053 174.128 174.090 0.152 0.000 1.449 46 c CA -1.636 54.744 56.329 0.085 0.000 1.397 46 c CB 1.914 44.451 42.510 0.045 0.000 1.810 46 c HN 0.722 nan 8.230 nan 0.000 0.449 47 K N 0.310 120.771 120.400 0.101 0.000 2.336 47 K HA 0.360 4.676 4.320 -0.007 0.000 0.262 47 K C -0.904 175.789 176.600 0.155 0.000 0.992 47 K CA -0.064 56.297 56.287 0.123 0.000 0.927 47 K CB 0.232 32.772 32.500 0.066 0.000 0.956 47 K HN 0.461 nan 8.250 nan 0.000 0.495 48 L N 3.255 124.596 121.223 0.196 0.000 2.366 48 L HA 0.245 4.581 4.340 -0.007 0.000 0.266 48 L C -1.176 175.768 176.870 0.124 0.000 1.010 48 L CA -0.046 54.891 54.840 0.161 0.000 0.879 48 L CB 0.157 42.354 42.059 0.231 0.000 1.228 48 L HN 0.641 nan 8.230 nan 0.000 0.439 49 N N 3.416 122.164 118.700 0.080 0.000 2.815 49 N HA -0.169 4.567 4.740 -0.007 0.000 0.248 49 N C 0.916 176.453 175.510 0.044 0.000 1.110 49 N CA 1.318 54.402 53.050 0.056 0.000 0.699 49 N CB -1.500 37.020 38.487 0.055 0.000 1.040 49 N HN 1.066 nan 8.380 nan 0.000 0.555 50 G N -1.100 107.728 108.800 0.046 0.000 2.550 50 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.233 50 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.233 50 G C 0.198 175.122 174.900 0.041 0.000 1.170 50 G CA 0.341 45.462 45.100 0.035 0.000 0.693 50 G HN 0.429 nan 8.290 nan 0.000 0.512 51 I N 3.628 124.227 120.570 0.048 0.000 2.668 51 I HA 0.224 4.390 4.170 -0.007 0.000 0.285 51 I C -1.644 174.512 176.117 0.065 0.000 1.168 51 I CA -1.726 59.605 61.300 0.051 0.000 1.424 51 I CB 0.006 38.036 38.000 0.050 0.000 1.377 51 I HN 0.052 nan 8.210 nan 0.000 0.560 52 P HA 0.360 nan 4.420 nan 0.000 0.277 52 P C -2.552 174.689 177.300 -0.098 0.000 1.271 52 P CA -1.222 61.867 63.100 -0.019 0.000 0.795 52 P CB 0.052 31.734 31.700 -0.030 0.000 1.101 53 P HA 0.287 nan 4.420 nan 0.000 0.297 53 P C -1.136 175.896 177.300 -0.446 0.000 1.307 53 P CA -0.398 62.304 63.100 -0.663 0.000 0.773 53 P CB 0.352 31.233 31.700 -1.364 0.000 1.265 54 L N 0.249 121.089 121.223 -0.638 0.000 2.264 54 L HA 0.320 4.656 4.340 -0.007 0.000 0.287 54 L C -0.089 176.394 176.870 -0.646 0.000 1.039 54 L CA -0.152 54.238 54.840 -0.750 0.000 0.829 54 L CB -0.518 40.703 42.059 -1.395 0.000 1.211 54 L HN 0.216 nan 8.230 nan 0.000 0.427 55 E N 4.967 124.883 120.200 -0.475 0.000 2.257 55 E HA 0.103 4.449 4.350 -0.007 0.000 0.278 55 E C 0.328 176.682 176.600 -0.409 0.000 1.049 55 E CA 0.021 56.197 56.400 -0.373 0.000 0.876 55 E CB 1.104 30.650 29.700 -0.256 0.000 1.035 55 E HN 0.743 nan 8.360 nan 0.000 0.419 56 L N 2.726 123.726 121.223 -0.371 0.000 2.664 56 L HA 0.149 4.485 4.340 -0.007 0.000 0.233 56 L C 1.345 178.086 176.870 -0.215 0.000 1.113 56 L CA 0.266 54.897 54.840 -0.348 0.000 0.896 56 L CB -0.172 41.672 42.059 -0.359 0.000 1.163 56 L HN 0.841 nan 8.230 nan 0.000 0.497 57 G N 2.370 111.062 108.800 -0.179 0.000 2.634 57 G HA2 -0.414 3.542 3.960 -0.007 0.000 0.309 57 G HA3 -0.414 3.542 3.960 -0.007 0.000 0.309 57 G C 0.186 175.026 174.900 -0.101 0.000 1.265 57 G CA 0.658 45.685 45.100 -0.122 0.000 0.998 57 G HN 0.537 nan 8.290 nan 0.000 0.551 58 D N 0.208 120.563 120.400 -0.075 0.000 2.434 58 D HA 0.359 4.995 4.640 -0.007 0.000 0.232 58 D C 0.698 176.969 176.300 -0.049 0.000 1.166 58 D CA -0.026 53.940 54.000 -0.056 0.000 0.830 58 D CB -0.530 40.246 40.800 -0.039 0.000 0.960 58 D HN 0.516 nan 8.370 nan 0.000 0.497 59 c N 0.380 118.940 118.600 -0.067 0.000 2.335 59 c HA 0.774 5.340 4.570 -0.007 0.000 0.363 59 c C 0.617 174.676 174.090 -0.052 0.000 1.198 59 c CA -0.539 55.762 56.329 -0.047 0.000 2.279 59 c CB 1.241 43.723 42.510 -0.046 0.000 2.334 59 c HN 0.509 nan 8.230 nan 0.000 0.559 60 S N 0.960 116.653 115.700 -0.012 0.000 2.648 60 S HA 0.526 4.992 4.470 -0.007 0.000 0.305 60 S C 0.826 175.450 174.600 0.040 0.000 1.094 60 S CA -0.634 57.566 58.200 0.001 0.000 0.983 60 S CB 0.636 63.854 63.200 0.029 0.000 1.101 60 S HN 0.614 nan 8.310 nan 0.000 0.514 61 I N 1.141 121.742 120.570 0.052 0.000 2.264 61 I HA -0.198 3.968 4.170 -0.007 0.000 0.248 61 I C 2.796 178.945 176.117 0.053 0.000 1.111 61 I CA 1.783 63.142 61.300 0.099 0.000 1.382 61 I CB -1.098 36.889 38.000 -0.021 0.000 1.060 61 I HN 0.882 nan 8.210 nan 0.000 0.418 62 A N 1.005 123.815 122.820 -0.017 0.000 1.873 62 A HA -0.100 4.216 4.320 -0.007 0.000 0.215 62 A C 2.474 179.970 177.584 -0.146 0.000 1.186 62 A CA 1.779 53.690 52.037 -0.209 0.000 0.616 62 A CB -1.346 17.408 19.000 -0.410 0.000 0.823 62 A HN 0.433 nan 8.150 nan 0.000 0.442 63 G N -1.251 107.519 108.800 -0.049 0.000 2.440 63 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.218 63 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.218 63 G C 1.369 176.307 174.900 0.065 0.000 1.154 63 G CA 1.279 46.388 45.100 0.016 0.000 0.767 63 G HN 0.706 nan 8.290 nan 0.000 0.552 64 W N 1.341 122.572 121.300 -0.116 0.000 2.353 64 W HA 0.009 4.664 4.660 -0.008 0.000 0.319 64 W C 2.287 178.755 176.519 -0.085 0.000 1.207 64 W CA 1.406 58.685 57.345 -0.111 0.000 1.291 64 W CB -0.750 28.604 29.460 -0.176 0.000 1.159 64 W HN 0.123 nan 8.180 nan 0.000 0.478 65 L N 0.325 121.251 121.223 -0.496 0.000 2.141 65 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 65 L C 2.529 179.226 176.870 -0.288 0.000 1.094 65 L CA 0.899 55.317 54.840 -0.705 0.000 0.763 65 L CB -0.794 40.812 42.059 -0.755 0.000 0.908 65 L HN 0.097 nan 8.230 nan 0.000 0.437 66 L N -0.537 120.505 121.223 -0.302 0.000 2.179 66 L HA 0.040 4.376 4.340 -0.007 0.000 0.208 66 L C 1.391 178.184 176.870 -0.129 0.000 1.096 66 L CA 0.913 55.508 54.840 -0.408 0.000 0.779 66 L CB -0.427 41.014 42.059 -1.031 0.000 0.922 66 L HN 0.513 nan 8.230 nan 0.000 0.443 67 G N 0.615 109.405 108.800 -0.016 0.000 2.141 67 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.195 67 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.195 67 G C 0.070 175.066 174.900 0.160 0.000 1.012 67 G CA -0.016 45.131 45.100 0.078 0.000 0.696 67 G HN 0.352 nan 8.290 nan 0.000 0.508 68 N N 0.714 119.568 118.700 0.255 0.000 2.131 68 N HA 0.039 4.775 4.740 -0.007 0.000 0.276 68 N C -0.465 175.071 175.510 0.043 0.000 1.295 68 N CA -0.378 52.773 53.050 0.168 0.000 0.818 68 N CB 0.870 39.459 38.487 0.169 0.000 1.049 68 N HN 0.145 nan 8.380 nan 0.000 0.484 69 P HA -0.095 nan 4.420 nan 0.000 0.222 69 P C 0.510 177.778 177.300 -0.054 0.000 1.142 69 P CA 1.065 64.139 63.100 -0.044 0.000 0.788 69 P CB 0.313 31.965 31.700 -0.079 0.000 0.767 70 E N -2.012 118.165 120.200 -0.038 0.000 2.435 70 E HA -0.018 4.328 4.350 -0.007 0.000 0.195 70 E C 0.869 177.460 176.600 -0.015 0.000 1.029 70 E CA 0.453 56.829 56.400 -0.040 0.000 0.865 70 E CB -0.630 29.051 29.700 -0.032 0.000 0.833 70 E HN 0.174 nan 8.360 nan 0.000 0.510 71 c N 0.853 119.462 118.600 0.015 0.000 2.855 71 c HA 0.162 4.728 4.570 -0.007 0.000 0.279 71 c C 1.428 175.549 174.090 0.052 0.000 1.270 71 c CA -0.750 55.604 56.329 0.040 0.000 1.702 71 c CB -0.492 42.073 42.510 0.092 0.000 1.949 71 c HN 0.356 nan 8.230 nan 0.000 0.618 72 D N 2.315 122.731 120.400 0.028 0.000 2.133 72 D HA -0.124 4.512 4.640 -0.007 0.000 0.192 72 D C 1.581 177.901 176.300 0.033 0.000 1.001 72 D CA 1.133 55.151 54.000 0.030 0.000 0.844 72 D CB -0.249 40.555 40.800 0.006 0.000 0.944 72 D HN 0.530 nan 8.370 nan 0.000 0.447 73 R N 1.199 121.707 120.500 0.013 0.000 4.559 73 R HA 0.180 4.516 4.340 -0.007 0.000 0.177 73 R C -0.123 176.173 176.300 -0.007 0.000 1.875 73 R CA 0.104 56.208 56.100 0.006 0.000 1.509 73 R CB -0.825 29.473 30.300 -0.003 0.000 1.395 73 R HN 0.229 nan 8.270 nan 0.000 0.830 74 L N 1.064 122.294 121.223 0.010 0.000 2.381 74 L HA 0.607 4.942 4.340 -0.007 0.000 0.268 74 L C -0.251 176.620 176.870 0.000 0.000 0.997 74 L CA -0.904 53.922 54.840 -0.023 0.000 0.818 74 L CB 2.105 44.151 42.059 -0.022 0.000 1.310 74 L HN 0.257 nan 8.230 nan 0.000 0.416 75 L N 1.144 122.342 121.223 -0.043 0.000 2.280 75 L HA 0.700 5.036 4.340 -0.007 0.000 0.287 75 L C 0.442 177.301 176.870 -0.018 0.000 1.023 75 L CA -0.546 54.289 54.840 -0.008 0.000 0.819 75 L CB 0.978 43.026 42.059 -0.019 0.000 1.212 75 L HN 0.680 nan 8.230 nan 0.000 0.420 76 T N 1.016 115.620 114.554 0.083 0.000 3.253 76 T HA 0.465 4.811 4.350 -0.007 0.000 0.391 76 T C 0.059 174.906 174.700 0.244 0.000 1.527 76 T CA -0.331 61.866 62.100 0.162 0.000 1.268 76 T CB 0.304 69.396 68.868 0.374 0.000 1.126 76 T HN 1.528 nan 8.240 nan 0.000 0.620 77 V N 4.992 125.018 119.914 0.187 0.000 2.506 77 V HA 0.113 4.229 4.120 -0.007 0.000 0.296 77 V C -1.270 175.019 176.094 0.325 0.000 1.004 77 V CA -1.134 61.290 62.300 0.206 0.000 1.150 77 V CB 0.708 32.617 31.823 0.144 0.000 0.911 77 V HN 0.497 nan 8.190 nan 0.000 0.476 78 P HA -0.116 nan 4.420 nan 0.000 0.221 78 P C 0.111 177.475 177.300 0.107 0.000 1.141 78 P CA 1.210 64.478 63.100 0.280 0.000 0.794 78 P CB 0.196 32.084 31.700 0.313 0.000 0.764 79 E N -0.368 119.872 120.200 0.067 0.000 2.246 79 E HA 0.355 4.701 4.350 -0.007 0.000 0.266 79 E C -1.421 175.174 176.600 -0.008 0.000 0.880 79 E CA -1.049 55.276 56.400 -0.126 0.000 0.762 79 E CB 1.096 30.767 29.700 -0.049 0.000 1.180 79 E HN -0.048 nan 8.360 nan 0.000 0.416 80 W N 2.704 123.980 121.300 -0.039 0.000 2.975 80 W HA 0.513 5.168 4.660 -0.008 0.000 0.342 80 W C 0.387 176.865 176.519 -0.068 0.000 1.168 80 W CA -0.437 56.850 57.345 -0.097 0.000 1.141 80 W CB 0.462 29.809 29.460 -0.189 0.000 1.445 80 W HN 0.323 nan 8.180 nan 0.000 0.560 81 S N 0.004 115.841 115.700 0.228 0.000 2.460 81 S HA 0.255 4.721 4.470 -0.007 0.000 0.226 81 S C 0.048 174.876 174.600 0.380 0.000 1.057 81 S CA 0.767 59.106 58.200 0.231 0.000 0.948 81 S CB -0.627 62.730 63.200 0.261 0.000 0.822 81 S HN 0.781 nan 8.310 nan 0.000 0.512 82 Y N -0.639 119.768 120.300 0.180 0.000 2.638 82 Y HA 0.826 5.371 4.550 -0.007 0.000 0.339 82 Y C -1.226 174.632 175.900 -0.071 0.000 1.084 82 Y CA -1.873 56.280 58.100 0.087 0.000 1.068 82 Y CB 0.996 39.471 38.460 0.025 0.000 1.294 82 Y HN -0.006 nan 8.280 nan 0.000 0.480 83 I N 2.932 123.432 120.570 -0.117 0.000 2.433 83 I HA 0.371 4.537 4.170 -0.007 0.000 0.292 83 I C -0.831 175.142 176.117 -0.240 0.000 1.001 83 I CA -0.991 60.072 61.300 -0.396 0.000 1.119 83 I CB 1.948 39.671 38.000 -0.462 0.000 1.289 83 I HN 0.572 nan 8.210 nan 0.000 0.438 84 M N 6.138 125.542 119.600 -0.326 0.000 2.055 84 M HA 0.361 4.837 4.480 -0.007 0.000 0.347 84 M C -0.421 175.746 176.300 -0.220 0.000 1.123 84 M CA -0.071 55.111 55.300 -0.197 0.000 1.035 84 M CB 0.942 33.430 32.600 -0.187 0.000 1.484 84 M HN 0.484 nan 8.290 nan 0.000 0.428 85 E N 2.666 122.766 120.200 -0.167 0.000 2.210 85 E HA 0.359 4.705 4.350 -0.007 0.000 0.266 85 E C -0.980 175.556 176.600 -0.107 0.000 0.883 85 E CA -0.756 55.551 56.400 -0.156 0.000 0.761 85 E CB 1.863 31.469 29.700 -0.156 0.000 1.156 85 E HN 0.413 nan 8.360 nan 0.000 0.412 86 K N 1.677 122.021 120.400 -0.093 0.000 2.344 86 K HA -0.091 4.225 4.320 -0.007 0.000 0.260 86 K C 0.878 177.447 176.600 -0.051 0.000 0.988 86 K CA 0.302 56.550 56.287 -0.066 0.000 0.909 86 K CB 0.454 32.921 32.500 -0.055 0.000 0.968 86 K HN 0.445 nan 8.250 nan 0.000 0.505 87 E N 0.967 121.145 120.200 -0.037 0.000 2.031 87 E HA -0.131 4.215 4.350 -0.007 0.000 0.193 87 E C -0.482 176.110 176.600 -0.013 0.000 0.994 87 E CA 1.641 58.027 56.400 -0.023 0.000 0.800 87 E CB 0.091 29.784 29.700 -0.013 0.000 0.752 87 E HN 0.504 nan 8.360 nan 0.000 0.447 88 N N 0.860 119.554 118.700 -0.011 0.000 2.746 88 N HA 0.289 5.025 4.740 -0.007 0.000 0.250 88 N C -2.708 172.797 175.510 -0.007 0.000 1.146 88 N CA -1.208 51.841 53.050 -0.002 0.000 0.828 88 N CB 1.593 40.083 38.487 0.004 0.000 1.158 88 N HN 0.015 nan 8.380 nan 0.000 0.519 89 P HA 0.096 nan 4.420 nan 0.000 0.267 89 P C 0.599 177.895 177.300 -0.005 0.000 1.200 89 P CA -0.110 62.980 63.100 -0.016 0.000 0.772 89 P CB 1.272 32.961 31.700 -0.018 0.000 0.855 90 R N 1.032 121.527 120.500 -0.009 0.000 2.093 90 R HA 0.008 4.344 4.340 -0.007 0.000 0.224 90 R C 0.172 176.474 176.300 0.004 0.000 1.101 90 R CA 0.948 57.047 56.100 -0.002 0.000 0.979 90 R CB -0.309 29.987 30.300 -0.007 0.000 0.877 90 R HN 0.550 nan 8.270 nan 0.000 0.441 91 N N 0.815 119.516 118.700 0.002 0.000 2.767 91 N HA 0.152 4.888 4.740 -0.007 0.000 0.238 91 N C -0.260 175.267 175.510 0.027 0.000 1.083 91 N CA -0.586 52.472 53.050 0.014 0.000 0.964 91 N CB 1.598 40.089 38.487 0.006 0.000 1.252 91 N HN 0.184 nan 8.380 nan 0.000 0.512 92 G N 0.808 109.630 108.800 0.037 0.000 3.441 92 G HA2 0.297 4.253 3.960 -0.007 0.000 0.195 92 G HA3 0.297 4.253 3.960 -0.007 0.000 0.195 92 G C -0.082 174.866 174.900 0.080 0.000 1.633 92 G CA -0.584 44.536 45.100 0.033 0.000 0.895 92 G HN 0.292 nan 8.290 nan 0.000 0.654 93 L N 2.338 123.610 121.223 0.082 0.000 2.515 93 L HA 0.097 4.433 4.340 -0.007 0.000 0.281 93 L C 1.931 178.960 176.870 0.266 0.000 1.131 93 L CA -0.796 54.178 54.840 0.223 0.000 0.905 93 L CB 0.409 42.584 42.059 0.194 0.000 1.246 93 L HN 0.678 nan 8.230 nan 0.000 0.463 94 c N 1.739 120.511 118.600 0.286 0.000 2.446 94 c HA -0.138 4.428 4.570 -0.007 0.000 0.277 94 c C 1.239 175.386 174.090 0.095 0.000 1.275 94 c CA -0.222 56.156 56.329 0.081 0.000 1.727 94 c CB -0.877 41.591 42.510 -0.070 0.000 2.010 94 c HN 0.639 nan 8.230 nan 0.000 0.486 95 Y N 3.987 124.310 120.300 0.039 0.000 2.359 95 Y HA 0.448 4.993 4.550 -0.007 0.000 0.334 95 Y C -2.221 173.819 175.900 0.234 0.000 1.058 95 Y CA -2.347 55.836 58.100 0.138 0.000 1.244 95 Y CB 0.376 38.931 38.460 0.159 0.000 1.187 95 Y HN 0.155 nan 8.280 nan 0.000 0.510 96 P HA 0.309 nan 4.420 nan 0.000 0.269 96 P C -0.129 177.336 177.300 0.274 0.000 1.217 96 P CA 0.564 63.726 63.100 0.104 0.000 0.783 96 P CB 0.911 32.580 31.700 -0.051 0.000 0.898 97 G N -0.282 108.638 108.800 0.200 0.000 2.441 97 G HA2 0.439 4.395 3.960 -0.007 0.000 0.222 97 G HA3 0.439 4.395 3.960 -0.007 0.000 0.222 97 G C -1.365 173.621 174.900 0.142 0.000 1.254 97 G CA 0.072 45.284 45.100 0.186 0.000 0.959 97 G HN 0.736 nan 8.290 nan 0.000 0.474 98 S N -1.352 114.429 115.700 0.135 0.000 2.618 98 S HA 0.819 5.285 4.470 -0.007 0.000 0.277 98 S C -1.823 172.871 174.600 0.157 0.000 1.138 98 S CA -0.695 57.578 58.200 0.122 0.000 0.844 98 S CB 2.540 65.793 63.200 0.087 0.000 1.127 98 S HN 1.499 nan 8.310 nan 0.000 0.474 99 F N 1.883 121.825 119.950 -0.012 0.000 2.507 99 F HA 0.542 5.064 4.527 -0.008 0.000 0.328 99 F C -0.648 175.199 175.800 0.078 0.000 1.136 99 F CA -1.010 56.978 58.000 -0.020 0.000 0.930 99 F CB 1.659 40.469 39.000 -0.317 0.000 1.166 99 F HN 0.635 nan 8.300 nan 0.000 0.436 100 N N 4.761 123.701 118.700 0.401 0.000 2.514 100 N HA 0.139 4.875 4.740 -0.007 0.000 0.277 100 N C -0.565 175.262 175.510 0.528 0.000 1.126 100 N CA 0.273 53.516 53.050 0.322 0.000 0.978 100 N CB 0.682 39.221 38.487 0.086 0.000 1.106 100 N HN 0.595 nan 8.380 nan 0.000 0.461 101 D N 1.084 121.719 120.400 0.392 0.000 2.689 101 D HA -0.254 4.382 4.640 -0.007 0.000 0.237 101 D C 0.683 177.333 176.300 0.585 0.000 1.148 101 D CA 0.476 54.741 54.000 0.441 0.000 0.656 101 D CB -0.880 40.156 40.800 0.392 0.000 1.050 101 D HN 0.586 nan 8.370 nan 0.000 0.426 102 Y N 0.770 121.210 120.300 0.233 0.000 2.200 102 Y HA -0.163 4.383 4.550 -0.007 0.000 0.290 102 Y C 2.023 177.840 175.900 -0.138 0.000 1.137 102 Y CA 2.142 60.196 58.100 -0.077 0.000 1.163 102 Y CB 0.093 38.472 38.460 -0.134 0.000 0.988 102 Y HN 0.022 nan 8.280 nan 0.000 0.518 103 E N 0.173 120.307 120.200 -0.111 0.000 2.047 103 E HA -0.156 4.190 4.350 -0.007 0.000 0.191 103 E C 2.117 178.640 176.600 -0.127 0.000 0.987 103 E CA 1.443 57.702 56.400 -0.236 0.000 0.799 103 E CB -0.302 29.309 29.700 -0.149 0.000 0.752 103 E HN 0.372 nan 8.360 nan 0.000 0.449 104 E N 0.077 120.305 120.200 0.046 0.000 2.209 104 E HA -0.183 4.163 4.350 -0.007 0.000 0.196 104 E C 2.001 178.674 176.600 0.122 0.000 0.993 104 E CA 0.593 57.084 56.400 0.153 0.000 0.819 104 E CB -0.097 29.782 29.700 0.298 0.000 0.745 104 E HN 0.174 nan 8.360 nan 0.000 0.477 105 L N 1.052 122.221 121.223 -0.090 0.000 2.068 105 L HA -0.055 4.281 4.340 -0.007 0.000 0.204 105 L C 2.075 178.681 176.870 -0.439 0.000 1.076 105 L CA 1.631 56.113 54.840 -0.597 0.000 0.753 105 L CB -0.197 41.165 42.059 -1.160 0.000 0.910 105 L HN -0.155 nan 8.230 nan 0.000 0.439 106 K N -1.124 119.007 120.400 -0.450 0.000 2.044 106 K HA -0.263 4.053 4.320 -0.007 0.000 0.210 106 K C 2.311 178.779 176.600 -0.219 0.000 1.049 106 K CA 1.804 57.849 56.287 -0.404 0.000 0.927 106 K CB -0.434 31.754 32.500 -0.521 0.000 0.713 106 K HN 0.506 nan 8.250 nan 0.000 0.443 107 H N 0.593 119.528 119.070 -0.225 0.000 2.293 107 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 107 H C 2.186 177.463 175.328 -0.085 0.000 1.082 107 H CA 1.748 57.716 56.048 -0.133 0.000 1.308 107 H CB -0.101 29.599 29.762 -0.103 0.000 1.375 107 H HN 0.103 nan 8.280 nan 0.000 0.495 108 L N 2.388 123.587 121.223 -0.040 0.000 1.997 108 L HA -0.197 4.139 4.340 -0.007 0.000 0.216 108 L C 2.190 178.984 176.870 -0.127 0.000 1.074 108 L CA 2.099 56.903 54.840 -0.061 0.000 0.763 108 L CB -0.894 41.159 42.059 -0.010 0.000 0.890 108 L HN 0.490 nan 8.230 nan 0.000 0.434 109 I N -3.158 117.322 120.570 -0.150 0.000 3.780 109 I HA 0.113 4.279 4.170 -0.007 0.000 0.312 109 I C 1.706 177.818 176.117 -0.008 0.000 1.377 109 I CA 0.109 61.359 61.300 -0.083 0.000 1.224 109 I CB -0.559 37.373 38.000 -0.113 0.000 1.110 109 I HN 0.083 nan 8.210 nan 0.000 0.418 110 S N 1.593 117.239 115.700 -0.091 0.000 2.351 110 S HA -0.112 4.354 4.470 -0.007 0.000 0.220 110 S C 1.086 175.755 174.600 0.116 0.000 1.035 110 S CA 1.772 59.946 58.200 -0.044 0.000 1.031 110 S CB -0.094 63.002 63.200 -0.172 0.000 0.928 110 S HN 0.849 nan 8.310 nan 0.000 0.433 111 S N 0.176 115.880 115.700 0.007 0.000 2.526 111 S HA 0.742 5.208 4.470 -0.007 0.000 0.293 111 S C -0.647 173.796 174.600 -0.262 0.000 1.092 111 S CA -0.788 57.364 58.200 -0.078 0.000 0.980 111 S CB 2.060 65.208 63.200 -0.087 0.000 1.048 111 S HN 0.436 nan 8.310 nan 0.000 0.483 112 V N -1.890 117.668 119.914 -0.594 0.000 3.130 112 V HA 0.984 5.100 4.120 -0.007 0.000 0.310 112 V C -0.445 175.385 176.094 -0.440 0.000 1.158 112 V CA -0.219 61.748 62.300 -0.554 0.000 1.029 112 V CB 1.497 32.810 31.823 -0.850 0.000 1.057 112 V HN 1.361 nan 8.190 nan 0.000 0.436 113 T N 1.818 116.243 114.554 -0.216 0.000 3.795 113 T HA 0.292 4.638 4.350 -0.007 0.000 0.215 113 T C -0.709 174.027 174.700 0.059 0.000 0.588 113 T CA -0.035 62.012 62.100 -0.089 0.000 1.174 113 T CB -0.805 68.001 68.868 -0.104 0.000 1.136 113 T HN 1.683 nan 8.240 nan 0.000 0.538 114 H N 1.170 120.197 119.070 -0.072 0.000 3.247 114 H HA 0.843 5.395 4.556 -0.007 0.000 0.262 114 H C -1.626 173.708 175.328 0.011 0.000 1.646 114 H CA -1.835 54.168 56.048 -0.075 0.000 1.600 114 H CB 0.797 30.540 29.762 -0.031 0.000 1.635 114 H HN 0.332 nan 8.280 nan 0.000 0.915 115 F N 0.572 120.167 119.950 -0.592 0.000 2.941 115 F HA 0.300 4.823 4.527 -0.007 0.000 0.359 115 F C -1.092 174.553 175.800 -0.258 0.000 1.231 115 F CA -0.387 57.362 58.000 -0.419 0.000 1.089 115 F CB 1.145 40.003 39.000 -0.237 0.000 1.407 115 F HN 0.766 nan 8.300 nan 0.000 0.538 116 E N 5.783 125.585 120.200 -0.663 0.000 2.256 116 E HA 0.288 4.634 4.350 -0.007 0.000 0.268 116 E C -1.520 174.888 176.600 -0.320 0.000 0.877 116 E CA -0.953 55.266 56.400 -0.302 0.000 0.757 116 E CB 1.792 31.420 29.700 -0.121 0.000 1.183 116 E HN 0.611 nan 8.360 nan 0.000 0.418 117 K N 3.248 123.518 120.400 -0.216 0.000 2.276 117 K HA 0.304 4.620 4.320 -0.007 0.000 0.283 117 K C -0.680 175.811 176.600 -0.183 0.000 1.044 117 K CA -0.532 55.538 56.287 -0.361 0.000 0.944 117 K CB 1.058 33.321 32.500 -0.396 0.000 1.012 117 K HN 0.354 nan 8.250 nan 0.000 0.472 118 V N 1.110 120.913 119.914 -0.185 0.000 2.789 118 V HA 0.445 4.561 4.120 -0.007 0.000 0.311 118 V C -0.849 175.209 176.094 -0.060 0.000 1.073 118 V CA -1.076 61.190 62.300 -0.056 0.000 0.921 118 V CB 1.655 33.437 31.823 -0.069 0.000 1.009 118 V HN 0.800 nan 8.190 nan 0.000 0.426 119 K N 3.531 123.884 120.400 -0.077 0.000 2.383 119 K HA 0.397 4.713 4.320 -0.007 0.000 0.286 119 K C 0.714 177.166 176.600 -0.246 0.000 1.051 119 K CA 0.245 56.302 56.287 -0.383 0.000 0.974 119 K CB 0.821 33.102 32.500 -0.364 0.000 0.968 119 K HN 0.909 nan 8.250 nan 0.000 0.475 120 I N 1.763 122.152 120.570 -0.302 0.000 4.032 120 I HA 0.146 4.312 4.170 -0.007 0.000 0.313 120 I C -0.094 175.998 176.117 -0.041 0.000 1.272 120 I CA -0.141 61.028 61.300 -0.219 0.000 1.307 120 I CB 0.470 38.076 38.000 -0.655 0.000 1.155 120 I HN 0.327 nan 8.210 nan 0.000 0.431 121 L N 3.408 124.565 121.223 -0.109 0.000 2.502 121 L HA 0.546 4.882 4.340 -0.007 0.000 0.249 121 L C -2.567 174.218 176.870 -0.142 0.000 1.446 121 L CA -1.594 53.194 54.840 -0.086 0.000 0.887 121 L CB 0.805 42.892 42.059 0.047 0.000 1.126 121 L HN -0.125 nan 8.230 nan 0.000 0.509 122 P HA -0.126 nan 4.420 nan 0.000 0.261 122 P C 0.738 177.977 177.300 -0.101 0.000 1.158 122 P CA 0.508 63.512 63.100 -0.161 0.000 0.758 122 P CB 0.780 32.398 31.700 -0.138 0.000 0.763 123 K N 2.986 123.385 120.400 -0.002 0.000 2.113 123 K HA -0.220 4.096 4.320 -0.007 0.000 0.208 123 K C 0.847 177.541 176.600 0.157 0.000 1.047 123 K CA 2.110 58.484 56.287 0.145 0.000 0.928 123 K CB -0.164 32.418 32.500 0.137 0.000 0.716 123 K HN 0.548 nan 8.250 nan 0.000 0.446 124 D N -1.063 119.366 120.400 0.049 0.000 2.328 124 D HA -0.066 4.570 4.640 -0.007 0.000 0.226 124 D C 1.256 177.547 176.300 -0.015 0.000 1.066 124 D CA 0.156 54.182 54.000 0.043 0.000 0.861 124 D CB 0.037 40.852 40.800 0.024 0.000 0.912 124 D HN 0.068 nan 8.370 nan 0.000 0.521 125 R N -0.396 120.024 120.500 -0.133 0.000 2.334 125 R HA 0.166 4.501 4.340 -0.007 0.000 0.220 125 R C -0.305 175.814 176.300 -0.302 0.000 0.917 125 R CA -0.275 55.677 56.100 -0.246 0.000 1.073 125 R CB -0.020 30.066 30.300 -0.356 0.000 1.056 125 R HN 0.177 nan 8.270 nan 0.000 0.506 126 W N 0.708 122.016 121.300 0.013 0.000 1.919 126 W HA 0.133 4.788 4.660 -0.007 0.000 0.347 126 W C 1.359 177.902 176.519 0.041 0.000 0.698 126 W CA -0.468 56.901 57.345 0.040 0.000 2.240 126 W CB 0.603 30.076 29.460 0.022 0.000 2.021 126 W HN 0.067 nan 8.180 nan 0.000 0.527 127 T N -3.068 111.581 114.554 0.158 0.000 2.803 127 T HA -0.279 4.067 4.350 -0.007 0.000 0.269 127 T C 1.374 176.090 174.700 0.027 0.000 1.052 127 T CA 1.247 63.390 62.100 0.072 0.000 1.136 127 T CB 0.031 68.911 68.868 0.020 0.000 0.864 127 T HN 0.353 nan 8.240 nan 0.000 0.467 128 Q N 0.359 120.167 119.800 0.014 0.000 2.444 128 Q HA 0.145 4.481 4.340 -0.007 0.000 0.206 128 Q C -0.289 175.390 176.000 -0.535 0.000 0.948 128 Q CA 0.367 56.034 55.803 -0.226 0.000 0.946 128 Q CB 0.096 28.671 28.738 -0.273 0.000 1.027 128 Q HN 0.765 nan 8.270 nan 0.000 0.513 129 H N -1.797 117.233 119.070 -0.067 0.000 2.928 129 H HA 0.280 4.832 4.556 -0.006 0.000 0.371 129 H C -0.771 174.492 175.328 -0.109 0.000 1.186 129 H CA -0.737 55.203 56.048 -0.180 0.000 1.134 129 H CB 1.544 31.101 29.762 -0.342 0.000 1.824 129 H HN -0.181 nan 8.280 nan 0.000 0.554 130 T N 1.574 116.117 114.554 -0.018 0.000 2.794 130 T HA 0.267 4.613 4.350 -0.007 0.000 0.296 130 T C 0.416 175.078 174.700 -0.063 0.000 0.949 130 T CA -0.432 61.636 62.100 -0.054 0.000 1.101 130 T CB 0.193 68.994 68.868 -0.112 0.000 0.905 130 T HN 0.739 nan 8.240 nan 0.000 0.516 131 T N -1.091 113.448 114.554 -0.024 0.000 3.532 131 T HA 0.357 4.703 4.350 -0.007 0.000 0.241 131 T C 0.968 175.665 174.700 -0.006 0.000 1.238 131 T CA -0.538 61.559 62.100 -0.004 0.000 1.405 131 T CB -0.279 68.647 68.868 0.097 0.000 0.971 131 T HN 0.655 nan 8.240 nan 0.000 0.640 132 T N -3.356 111.151 114.554 -0.079 0.000 3.080 132 T HA 0.383 4.729 4.350 -0.007 0.000 0.280 132 T C 1.210 175.829 174.700 -0.135 0.000 0.926 132 T CA 0.186 62.248 62.100 -0.064 0.000 0.883 132 T CB -0.220 68.615 68.868 -0.055 0.000 1.194 132 T HN 0.582 nan 8.240 nan 0.000 0.541 133 G N 0.603 109.222 108.800 -0.302 0.000 2.272 133 G HA2 0.480 4.436 3.960 -0.007 0.000 0.247 133 G HA3 0.480 4.436 3.960 -0.007 0.000 0.247 133 G C 0.390 175.127 174.900 -0.272 0.000 1.272 133 G CA 0.136 44.925 45.100 -0.519 0.000 0.921 133 G HN 0.636 nan 8.290 nan 0.000 0.495 134 G N -0.196 108.535 108.800 -0.115 0.000 3.212 134 G HA2 0.742 4.698 3.960 -0.007 0.000 0.188 134 G HA3 0.742 4.698 3.960 -0.007 0.000 0.188 134 G C -0.618 174.447 174.900 0.274 0.000 1.254 134 G CA 0.156 45.358 45.100 0.169 0.000 0.957 134 G HN 1.256 nan 8.290 nan 0.000 0.596 135 S N -2.757 113.117 115.700 0.291 0.000 2.597 135 S HA 0.266 4.732 4.470 -0.007 0.000 0.274 135 S C 0.184 174.895 174.600 0.185 0.000 1.132 135 S CA -0.340 58.038 58.200 0.295 0.000 0.835 135 S CB 1.461 64.996 63.200 0.560 0.000 1.092 135 S HN 0.373 nan 8.310 nan 0.000 0.457 136 Q N 1.511 121.391 119.800 0.134 0.000 2.170 136 Q HA 0.093 4.429 4.340 -0.007 0.000 0.203 136 Q C 2.044 178.081 176.000 0.061 0.000 0.976 136 Q CA 2.186 58.035 55.803 0.078 0.000 0.858 136 Q CB -0.703 28.068 28.738 0.054 0.000 0.907 136 Q HN 0.853 nan 8.270 nan 0.000 0.433 137 G N -0.733 108.113 108.800 0.077 0.000 2.469 137 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.219 137 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.219 137 G C 0.720 175.630 174.900 0.016 0.000 1.150 137 G CA 1.142 46.258 45.100 0.026 0.000 0.763 137 G HN 0.448 nan 8.290 nan 0.000 0.561 138 c N 1.826 120.450 118.600 0.040 0.000 2.361 138 c HA 0.759 5.325 4.570 -0.007 0.000 0.336 138 c C 1.251 175.335 174.090 -0.010 0.000 1.406 138 c CA -1.184 55.117 56.329 -0.046 0.000 1.763 138 c CB -1.491 40.926 42.510 -0.156 0.000 2.761 138 c HN 0.598 nan 8.230 nan 0.000 0.566 139 A N 0.711 123.532 122.820 0.002 0.000 2.477 139 A HA 0.467 4.783 4.320 -0.007 0.000 0.246 139 A C 0.934 178.493 177.584 -0.042 0.000 1.078 139 A CA 0.300 52.340 52.037 0.005 0.000 0.770 139 A CB 0.465 19.475 19.000 0.016 0.000 1.011 139 A HN 0.370 nan 8.150 nan 0.000 0.494 140 V N 1.467 121.356 119.914 -0.041 0.000 2.693 140 V HA 0.125 4.241 4.120 -0.007 0.000 0.223 140 V C 0.642 176.627 176.094 -0.182 0.000 1.131 140 V CA 0.908 63.116 62.300 -0.153 0.000 1.177 140 V CB -0.478 31.282 31.823 -0.105 0.000 0.852 140 V HN 0.804 nan 8.190 nan 0.000 0.507 141 F N 0.786 120.751 119.950 0.025 0.000 2.850 141 F HA 0.403 4.926 4.527 -0.006 0.000 0.329 141 F C -0.610 175.200 175.800 0.018 0.000 1.182 141 F CA -1.306 56.706 58.000 0.020 0.000 1.270 141 F CB -0.023 38.989 39.000 0.020 0.000 0.979 141 F HN 0.239 nan 8.300 nan 0.000 0.506 142 D N 0.143 120.658 120.400 0.191 0.000 2.432 142 D HA 0.222 4.858 4.640 -0.007 0.000 0.265 142 D C -0.423 175.928 176.300 0.085 0.000 1.160 142 D CA -0.210 53.859 54.000 0.116 0.000 0.911 142 D CB 0.272 41.118 40.800 0.077 0.000 1.052 142 D HN 0.178 nan 8.370 nan 0.000 0.508 143 N N 1.462 120.215 118.700 0.089 0.000 2.472 143 N HA 0.409 5.145 4.740 -0.007 0.000 0.289 143 N C -2.571 172.977 175.510 0.063 0.000 1.156 143 N CA -1.966 51.126 53.050 0.071 0.000 0.940 143 N CB 1.272 39.804 38.487 0.075 0.000 1.200 143 N HN -0.059 nan 8.380 nan 0.000 0.511 144 P HA -0.035 nan 4.420 nan 0.000 0.258 144 P C -0.682 176.674 177.300 0.093 0.000 1.172 144 P CA 0.750 63.896 63.100 0.077 0.000 0.762 144 P CB 0.602 32.335 31.700 0.055 0.000 0.764 145 S N 2.795 118.569 115.700 0.122 0.000 2.911 145 S HA 0.834 5.300 4.470 -0.007 0.000 0.319 145 S C -1.592 173.165 174.600 0.262 0.000 1.154 145 S CA -0.413 57.876 58.200 0.148 0.000 0.857 145 S CB 0.616 63.863 63.200 0.079 0.000 1.279 145 S HN 0.219 nan 8.310 nan 0.000 0.593 146 F N 0.038 119.979 119.950 -0.015 0.000 2.779 146 F HA 0.585 5.108 4.527 -0.007 0.000 0.316 146 F C -1.724 174.012 175.800 -0.108 0.000 1.164 146 F CA -1.524 56.424 58.000 -0.086 0.000 0.924 146 F CB 0.679 39.740 39.000 0.102 0.000 1.348 146 F HN 0.550 nan 8.300 nan 0.000 0.467 147 F N 4.345 123.927 119.950 -0.614 0.000 2.571 147 F HA 0.186 4.709 4.527 -0.006 0.000 0.390 147 F C 1.646 177.400 175.800 -0.076 0.000 1.043 147 F CA -0.052 57.722 58.000 -0.376 0.000 1.164 147 F CB 0.135 38.791 39.000 -0.573 0.000 1.049 147 F HN 0.251 nan 8.300 nan 0.000 0.552 148 R N 1.910 122.492 120.500 0.137 0.000 2.139 148 R HA -0.194 4.142 4.340 -0.007 0.000 0.243 148 R C 1.069 177.475 176.300 0.176 0.000 1.145 148 R CA 1.130 57.312 56.100 0.138 0.000 0.976 148 R CB -0.406 29.935 30.300 0.068 0.000 0.866 148 R HN 0.555 nan 8.270 nan 0.000 0.449 149 N N -0.420 118.372 118.700 0.154 0.000 2.336 149 N HA 0.063 4.799 4.740 -0.007 0.000 0.189 149 N C 0.147 175.822 175.510 0.275 0.000 1.113 149 N CA 0.459 53.636 53.050 0.212 0.000 0.858 149 N CB 0.348 38.897 38.487 0.103 0.000 0.970 149 N HN 0.085 nan 8.380 nan 0.000 0.471 150 M N 0.225 119.987 119.600 0.271 0.000 2.664 150 M HA 0.421 4.897 4.480 -0.007 0.000 0.314 150 M C -0.494 176.076 176.300 0.450 0.000 1.200 150 M CA -0.921 54.571 55.300 0.321 0.000 0.916 150 M CB 2.110 34.893 32.600 0.306 0.000 1.717 150 M HN -0.431 nan 8.290 nan 0.000 0.470 151 V N 1.602 121.728 119.914 0.352 0.000 2.376 151 V HA 0.260 4.376 4.120 -0.007 0.000 0.287 151 V C -1.187 175.003 176.094 0.160 0.000 1.015 151 V CA -0.653 61.803 62.300 0.260 0.000 0.834 151 V CB 1.874 33.809 31.823 0.186 0.000 1.001 151 V HN 0.848 nan 8.190 nan 0.000 0.428 152 W N 7.177 128.373 121.300 -0.173 0.000 2.497 152 W HA 0.422 5.079 4.660 -0.005 0.000 0.354 152 W C -0.347 176.008 176.519 -0.273 0.000 1.111 152 W CA -1.391 55.729 57.345 -0.376 0.000 1.510 152 W CB 0.316 29.264 29.460 -0.853 0.000 1.466 152 W HN 0.429 nan 8.180 nan 0.000 0.409 153 L N 7.141 128.431 121.223 0.112 0.000 2.418 153 L HA 0.179 4.515 4.340 -0.007 0.000 0.274 153 L C 0.976 177.970 176.870 0.207 0.000 1.135 153 L CA 0.317 55.123 54.840 -0.057 0.000 0.870 153 L CB 0.058 41.892 42.059 -0.373 0.000 1.154 153 L HN 0.252 nan 8.230 nan 0.000 0.462 154 T N -0.020 114.550 114.554 0.026 0.000 2.926 154 T HA 0.388 4.734 4.350 -0.007 0.000 0.289 154 T C -0.367 174.396 174.700 0.106 0.000 1.054 154 T CA -1.237 60.895 62.100 0.053 0.000 1.015 154 T CB 1.894 70.571 68.868 -0.318 0.000 1.167 154 T HN 0.559 nan 8.240 nan 0.000 0.526 155 K N 0.713 121.237 120.400 0.207 0.000 2.448 155 K HA 0.176 4.492 4.320 -0.007 0.000 0.278 155 K C -0.285 176.296 176.600 -0.033 0.000 1.009 155 K CA -0.565 55.812 56.287 0.151 0.000 0.995 155 K CB 0.559 33.162 32.500 0.171 0.000 0.917 155 K HN 0.702 nan 8.250 nan 0.000 0.481 156 K N 2.729 123.073 120.400 -0.092 0.000 2.253 156 K HA 0.210 4.526 4.320 -0.007 0.000 0.277 156 K C 0.672 177.226 176.600 -0.078 0.000 1.053 156 K CA 0.373 56.597 56.287 -0.104 0.000 0.892 156 K CB 0.689 33.099 32.500 -0.151 0.000 1.102 156 K HN 0.877 nan 8.250 nan 0.000 0.469 157 G N 2.905 111.666 108.800 -0.065 0.000 3.581 157 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.336 157 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.336 157 G C 0.319 175.194 174.900 -0.042 0.000 1.259 157 G CA 0.525 45.594 45.100 -0.052 0.000 1.001 157 G HN 0.616 nan 8.290 nan 0.000 0.662 158 S N 1.119 116.800 115.700 -0.031 0.000 2.828 158 S HA 0.405 4.871 4.470 -0.007 0.000 0.240 158 S C -0.506 174.097 174.600 0.005 0.000 0.912 158 S CA -0.057 58.135 58.200 -0.013 0.000 1.100 158 S CB -0.098 63.094 63.200 -0.013 0.000 1.271 158 S HN 0.710 nan 8.310 nan 0.000 0.476 159 N N 0.719 119.418 118.700 -0.001 0.000 2.500 159 N HA 0.252 4.988 4.740 -0.007 0.000 0.291 159 N C -1.918 173.608 175.510 0.026 0.000 1.092 159 N CA -0.196 52.862 53.050 0.014 0.000 0.890 159 N CB 1.260 39.730 38.487 -0.028 0.000 1.466 159 N HN 0.305 nan 8.380 nan 0.000 0.507 160 Y N 5.089 125.396 120.300 0.012 0.000 2.700 160 Y HA 0.377 4.923 4.550 -0.007 0.000 0.333 160 Y C -2.148 173.809 175.900 0.095 0.000 1.036 160 Y CA -1.583 56.571 58.100 0.090 0.000 1.287 160 Y CB 0.623 39.168 38.460 0.142 0.000 1.132 160 Y HN 0.458 nan 8.280 nan 0.000 0.510 161 P HA -0.005 nan 4.420 nan 0.000 0.272 161 P C -0.554 176.937 177.300 0.319 0.000 1.240 161 P CA -0.307 62.851 63.100 0.096 0.000 0.791 161 P CB 0.806 32.444 31.700 -0.104 0.000 0.978 162 V N 1.146 121.198 119.914 0.231 0.000 2.555 162 V HA 0.034 4.150 4.120 -0.007 0.000 0.299 162 V C 0.857 177.116 176.094 0.274 0.000 1.012 162 V CA 0.606 63.039 62.300 0.222 0.000 1.180 162 V CB -0.869 31.057 31.823 0.171 0.000 0.887 162 V HN 0.667 nan 8.190 nan 0.000 0.476 163 A N 7.529 130.463 122.820 0.191 0.000 2.362 163 A HA 0.566 4.882 4.320 -0.007 0.000 0.276 163 A C 0.172 177.902 177.584 0.243 0.000 1.153 163 A CA -0.401 51.692 52.037 0.093 0.000 0.813 163 A CB 0.251 19.030 19.000 -0.369 0.000 1.081 163 A HN 0.812 nan 8.150 nan 0.000 0.507 164 K N 1.761 122.416 120.400 0.424 0.000 2.471 164 K HA 0.601 4.917 4.320 -0.007 0.000 0.252 164 K C -0.328 176.487 176.600 0.357 0.000 0.938 164 K CA -0.407 56.085 56.287 0.341 0.000 0.796 164 K CB 2.586 35.209 32.500 0.204 0.000 1.161 164 K HN 0.879 nan 8.250 nan 0.000 0.425 165 G N 0.410 109.437 108.800 0.377 0.000 2.660 165 G HA2 0.654 4.610 3.960 -0.007 0.000 0.294 165 G HA3 0.654 4.610 3.960 -0.007 0.000 0.294 165 G C -1.257 173.793 174.900 0.251 0.000 1.369 165 G CA -0.625 44.620 45.100 0.242 0.000 0.912 165 G HN 0.526 nan 8.290 nan 0.000 0.479 166 S N -0.828 114.972 115.700 0.166 0.000 2.552 166 S HA 0.703 5.169 4.470 -0.007 0.000 0.272 166 S C -1.802 172.905 174.600 0.179 0.000 1.150 166 S CA -0.871 57.417 58.200 0.148 0.000 0.849 166 S CB 1.752 64.990 63.200 0.064 0.000 1.113 166 S HN 1.645 nan 8.310 nan 0.000 0.458 167 Y N 1.934 122.255 120.300 0.034 0.000 2.433 167 Y HA 0.624 5.170 4.550 -0.007 0.000 0.337 167 Y C -1.342 174.572 175.900 0.024 0.000 1.026 167 Y CA -0.588 57.530 58.100 0.030 0.000 1.037 167 Y CB 1.684 40.176 38.460 0.054 0.000 1.245 167 Y HN 0.906 nan 8.280 nan 0.000 0.443 168 N N 4.220 122.541 118.700 -0.630 0.000 2.419 168 N HA 0.123 4.859 4.740 -0.007 0.000 0.277 168 N C -1.192 173.891 175.510 -0.712 0.000 1.006 168 N CA -0.304 52.493 53.050 -0.421 0.000 0.923 168 N CB 1.001 39.360 38.487 -0.213 0.000 1.140 168 N HN 0.816 nan 8.380 nan 0.000 0.488 169 N N 1.902 120.490 118.700 -0.188 0.000 2.671 169 N HA 0.000 4.736 4.740 -0.007 0.000 0.274 169 N C 0.355 175.794 175.510 -0.118 0.000 1.188 169 N CA 0.037 53.089 53.050 0.004 0.000 1.065 169 N CB -0.024 38.521 38.487 0.097 0.000 1.415 169 N HN 0.491 nan 8.380 nan 0.000 0.511 170 T N -1.888 112.607 114.554 -0.098 0.000 3.186 170 T HA 0.028 4.374 4.350 -0.007 0.000 0.257 170 T C 1.401 176.060 174.700 -0.068 0.000 1.029 170 T CA 0.061 62.190 62.100 0.048 0.000 0.916 170 T CB -0.326 68.652 68.868 0.183 0.000 1.041 170 T HN 0.282 nan 8.240 nan 0.000 0.562 171 S N 0.402 116.035 115.700 -0.112 0.000 2.527 171 S HA 0.383 4.848 4.470 -0.007 0.000 0.222 171 S C 2.133 176.656 174.600 -0.128 0.000 0.985 171 S CA 0.452 58.625 58.200 -0.045 0.000 0.921 171 S CB -0.621 62.598 63.200 0.032 0.000 0.772 171 S HN 1.123 nan 8.310 nan 0.000 0.529 172 G N 0.003 108.594 108.800 -0.348 0.000 2.241 172 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.244 172 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.244 172 G C -0.093 174.672 174.900 -0.225 0.000 0.998 172 G CA 0.306 45.222 45.100 -0.307 0.000 0.621 172 G HN 0.711 nan 8.290 nan 0.000 0.519 173 E N 0.209 120.310 120.200 -0.165 0.000 2.367 173 E HA 0.617 4.963 4.350 -0.007 0.000 0.273 173 E C 0.213 176.762 176.600 -0.085 0.000 0.903 173 E CA -0.637 55.706 56.400 -0.096 0.000 0.764 173 E CB 0.938 30.628 29.700 -0.016 0.000 1.252 173 E HN 0.364 nan 8.360 nan 0.000 0.446 174 Q N 1.512 121.283 119.800 -0.049 0.000 2.394 174 Q HA 0.055 4.391 4.340 -0.007 0.000 0.303 174 Q C -0.388 175.623 176.000 0.019 0.000 1.117 174 Q CA 0.914 56.714 55.803 -0.005 0.000 0.966 174 Q CB 0.497 29.255 28.738 0.034 0.000 1.275 174 Q HN 0.495 nan 8.270 nan 0.000 0.429 175 M N 2.655 122.290 119.600 0.058 0.000 2.327 175 M HA 0.347 4.823 4.480 -0.007 0.000 0.298 175 M C -1.791 174.602 176.300 0.155 0.000 1.065 175 M CA -1.079 54.264 55.300 0.071 0.000 0.916 175 M CB 1.255 33.878 32.600 0.039 0.000 1.630 175 M HN 0.576 nan 8.290 nan 0.000 0.442 176 L N 6.744 128.084 121.223 0.195 0.000 2.281 176 L HA 0.590 4.926 4.340 -0.007 0.000 0.285 176 L C -1.560 175.515 176.870 0.342 0.000 1.074 176 L CA 0.294 55.308 54.840 0.290 0.000 0.817 176 L CB 0.447 42.657 42.059 0.251 0.000 1.168 176 L HN 0.654 nan 8.230 nan 0.000 0.434 177 I N 6.457 127.261 120.570 0.391 0.000 2.498 177 I HA 0.418 4.584 4.170 -0.007 0.000 0.290 177 I C -0.645 175.793 176.117 0.535 0.000 1.032 177 I CA -0.531 61.025 61.300 0.425 0.000 1.073 177 I CB 1.838 40.073 38.000 0.392 0.000 1.251 177 I HN 0.508 nan 8.210 nan 0.000 0.426 178 I N 5.092 125.938 120.570 0.459 0.000 2.441 178 I HA 0.482 4.647 4.170 -0.007 0.000 0.295 178 I C -1.018 175.349 176.117 0.418 0.000 0.994 178 I CA -0.537 60.961 61.300 0.330 0.000 1.144 178 I CB 1.668 39.761 38.000 0.154 0.000 1.314 178 I HN 0.659 nan 8.210 nan 0.000 0.445 179 W N 4.044 125.460 121.300 0.194 0.000 3.029 179 W HA 0.891 5.547 4.660 -0.006 0.000 0.339 179 W C -0.781 175.764 176.519 0.043 0.000 1.198 179 W CA -1.012 56.399 57.345 0.110 0.000 1.148 179 W CB 0.859 30.413 29.460 0.156 0.000 1.451 179 W HN 0.545 nan 8.180 nan 0.000 0.564 180 G N 0.277 109.136 108.800 0.099 0.000 2.537 180 G HA2 0.696 4.652 3.960 -0.007 0.000 0.308 180 G HA3 0.696 4.652 3.960 -0.007 0.000 0.308 180 G C -2.215 172.535 174.900 -0.250 0.000 1.237 180 G CA -1.161 43.707 45.100 -0.387 0.000 0.968 180 G HN 0.684 nan 8.290 nan 0.000 0.481 181 V N 0.812 120.460 119.914 -0.442 0.000 2.569 181 V HA 0.280 4.396 4.120 -0.007 0.000 0.301 181 V C -0.839 174.875 176.094 -0.634 0.000 1.044 181 V CA -0.789 61.264 62.300 -0.412 0.000 0.874 181 V CB 1.444 33.085 31.823 -0.303 0.000 1.002 181 V HN 0.978 nan 8.190 nan 0.000 0.424 182 H N 4.591 123.292 119.070 -0.616 0.000 2.548 182 H HA 0.478 5.030 4.556 -0.006 0.000 0.331 182 H C -0.520 174.521 175.328 -0.478 0.000 1.093 182 H CA -0.142 55.609 56.048 -0.495 0.000 1.367 182 H CB 0.696 30.292 29.762 -0.276 0.000 1.455 182 H HN 0.673 nan 8.280 nan 0.000 0.519 183 H N 6.573 125.287 119.070 -0.594 0.000 2.718 183 H HA 0.235 4.787 4.556 -0.006 0.000 0.295 183 H C -2.478 172.592 175.328 -0.429 0.000 1.051 183 H CA -2.147 53.681 56.048 -0.367 0.000 1.260 183 H CB 1.005 30.653 29.762 -0.189 0.000 1.403 183 H HN 0.644 nan 8.280 nan 0.000 0.488 184 P HA 0.145 nan 4.420 nan 0.000 0.276 184 P C 0.544 177.900 177.300 0.094 0.000 1.261 184 P CA -0.450 62.701 63.100 0.085 0.000 0.800 184 P CB 1.392 33.269 31.700 0.295 0.000 1.066 185 N N -0.349 118.424 118.700 0.123 0.000 2.216 185 N HA -0.078 4.658 4.740 -0.007 0.000 0.183 185 N C -0.051 175.500 175.510 0.068 0.000 1.017 185 N CA 1.267 54.368 53.050 0.085 0.000 0.861 185 N CB -0.210 38.330 38.487 0.088 0.000 0.986 185 N HN 0.616 nan 8.380 nan 0.000 0.428 186 D N -2.147 118.300 120.400 0.078 0.000 2.664 186 D HA 0.221 4.857 4.640 -0.007 0.000 0.292 186 D C 0.101 176.441 176.300 0.066 0.000 1.214 186 D CA -0.671 53.365 54.000 0.060 0.000 0.932 186 D CB 0.633 41.463 40.800 0.049 0.000 1.420 186 D HN -0.306 nan 8.370 nan 0.000 0.471 187 E N -0.379 119.852 120.200 0.052 0.000 2.153 187 E HA -0.165 4.181 4.350 -0.007 0.000 0.194 187 E C 1.868 178.498 176.600 0.051 0.000 0.988 187 E CA 2.034 58.465 56.400 0.051 0.000 0.811 187 E CB -0.395 29.328 29.700 0.038 0.000 0.746 187 E HN 0.716 nan 8.360 nan 0.000 0.466 188 T N -0.955 113.624 114.554 0.042 0.000 2.851 188 T HA -0.110 4.236 4.350 -0.007 0.000 0.262 188 T C 1.876 176.593 174.700 0.028 0.000 1.043 188 T CA 1.317 63.434 62.100 0.029 0.000 1.140 188 T CB -0.013 68.867 68.868 0.020 0.000 0.872 188 T HN 0.145 nan 8.240 nan 0.000 0.446 189 E N 0.336 120.565 120.200 0.047 0.000 2.130 189 E HA -0.307 4.039 4.350 -0.007 0.000 0.196 189 E C 2.336 178.969 176.600 0.055 0.000 0.998 189 E CA 1.596 58.029 56.400 0.054 0.000 0.806 189 E CB -0.208 29.561 29.700 0.115 0.000 0.738 189 E HN 0.634 nan 8.360 nan 0.000 0.459 190 Q N 0.850 120.714 119.800 0.107 0.000 2.050 190 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 190 Q C 2.049 178.104 176.000 0.092 0.000 0.980 190 Q CA 1.950 57.854 55.803 0.168 0.000 0.840 190 Q CB -0.061 28.767 28.738 0.150 0.000 0.898 190 Q HN 0.209 nan 8.270 nan 0.000 0.424 191 R N -0.872 119.653 120.500 0.041 0.000 2.062 191 R HA -0.036 4.300 4.340 -0.007 0.000 0.229 191 R C 2.392 178.669 176.300 -0.038 0.000 1.128 191 R CA 1.677 57.785 56.100 0.014 0.000 0.960 191 R CB -0.643 29.666 30.300 0.016 0.000 0.855 191 R HN 0.310 nan 8.270 nan 0.000 0.432 192 T N 1.682 116.202 114.554 -0.057 0.000 2.721 192 T HA -0.169 4.177 4.350 -0.007 0.000 0.268 192 T C 1.814 176.400 174.700 -0.191 0.000 1.038 192 T CA 1.302 63.343 62.100 -0.099 0.000 1.145 192 T CB -0.080 68.735 68.868 -0.088 0.000 0.858 192 T HN 0.159 nan 8.240 nan 0.000 0.459 193 L N -1.745 119.288 121.223 -0.317 0.000 2.269 193 L HA 0.178 4.514 4.340 -0.007 0.000 0.200 193 L C 1.250 177.730 176.870 -0.650 0.000 1.069 193 L CA 0.756 55.198 54.840 -0.663 0.000 0.804 193 L CB 0.152 41.519 42.059 -1.153 0.000 0.987 193 L HN 0.254 nan 8.230 nan 0.000 0.468 194 Y N -1.430 118.845 120.300 -0.042 0.000 2.641 194 Y HA 0.258 4.804 4.550 -0.006 0.000 0.248 194 Y C 1.270 177.124 175.900 -0.076 0.000 1.170 194 Y CA -0.361 57.657 58.100 -0.136 0.000 1.201 194 Y CB 0.304 38.517 38.460 -0.412 0.000 1.232 194 Y HN 0.073 nan 8.280 nan 0.000 0.537 195 Q N 1.337 121.172 119.800 0.058 0.000 1.914 195 Q HA -0.313 4.023 4.340 -0.007 0.000 0.217 195 Q C -0.483 175.547 176.000 0.049 0.000 2.819 195 Q CA 2.244 58.081 55.803 0.056 0.000 0.438 195 Q CB -1.475 27.318 28.738 0.092 0.000 0.787 195 Q HN 0.641 nan 8.270 nan 0.000 0.466 196 N N 1.290 120.018 118.700 0.047 0.000 2.488 196 N HA 0.428 5.164 4.740 -0.007 0.000 0.274 196 N C -0.262 175.261 175.510 0.022 0.000 1.111 196 N CA 0.250 53.320 53.050 0.033 0.000 0.974 196 N CB 1.051 39.559 38.487 0.035 0.000 1.089 196 N HN 0.302 nan 8.380 nan 0.000 0.465 197 V N 0.606 120.540 119.914 0.032 0.000 3.264 197 V HA 0.480 4.596 4.120 -0.007 0.000 0.304 197 V C 1.547 177.659 176.094 0.029 0.000 1.086 197 V CA 0.265 62.585 62.300 0.033 0.000 1.090 197 V CB 0.523 32.369 31.823 0.038 0.000 1.112 197 V HN 1.031 nan 8.190 nan 0.000 0.472 198 G N 1.508 110.327 108.800 0.031 0.000 2.198 198 G HA2 -0.060 3.896 3.960 -0.007 0.000 0.260 198 G HA3 -0.060 3.896 3.960 -0.007 0.000 0.260 198 G C 0.306 175.242 174.900 0.059 0.000 1.025 198 G CA 0.226 45.355 45.100 0.048 0.000 0.769 198 G HN 1.459 nan 8.290 nan 0.000 0.507 199 A N -0.482 122.332 122.820 -0.009 0.000 2.346 199 A HA 0.800 5.116 4.320 -0.007 0.000 0.252 199 A C 0.032 177.604 177.584 -0.021 0.000 1.089 199 A CA 0.581 52.556 52.037 -0.103 0.000 0.797 199 A CB 0.453 19.292 19.000 -0.268 0.000 1.047 199 A HN 1.891 nan 8.150 nan 0.000 0.494 200 Y N -2.654 117.588 120.300 -0.096 0.000 2.588 200 Y HA 0.683 5.229 4.550 -0.007 0.000 0.343 200 Y C -1.164 174.689 175.900 -0.078 0.000 1.065 200 Y CA -1.449 56.611 58.100 -0.067 0.000 1.038 200 Y CB 1.130 39.572 38.460 -0.030 0.000 1.297 200 Y HN 0.391 nan 8.280 nan 0.000 0.467 201 V N 2.765 122.761 119.914 0.136 0.000 2.483 201 V HA 0.609 4.725 4.120 -0.007 0.000 0.297 201 V C -0.827 175.391 176.094 0.206 0.000 1.027 201 V CA -0.439 61.916 62.300 0.092 0.000 0.855 201 V CB 1.591 33.424 31.823 0.017 0.000 0.995 201 V HN 0.916 nan 8.190 nan 0.000 0.424 202 S N 4.371 120.198 115.700 0.212 0.000 2.659 202 S HA 0.796 5.262 4.470 -0.007 0.000 0.312 202 S C -0.882 173.679 174.600 -0.065 0.000 1.114 202 S CA -0.634 57.621 58.200 0.093 0.000 1.063 202 S CB 1.524 64.789 63.200 0.107 0.000 0.996 202 S HN 0.382 nan 8.310 nan 0.000 0.478 203 V N 2.390 122.164 119.914 -0.234 0.000 2.713 203 V HA 0.943 5.059 4.120 -0.007 0.000 0.307 203 V C 0.771 176.654 176.094 -0.352 0.000 1.052 203 V CA -0.276 61.706 62.300 -0.529 0.000 0.967 203 V CB 1.688 32.856 31.823 -1.092 0.000 1.019 203 V HN 1.191 nan 8.190 nan 0.000 0.459 204 G N 1.038 109.610 108.800 -0.379 0.000 2.753 204 G HA2 0.672 4.628 3.960 -0.007 0.000 0.295 204 G HA3 0.672 4.628 3.960 -0.007 0.000 0.295 204 G C -0.692 174.094 174.900 -0.190 0.000 1.437 204 G CA 0.211 45.182 45.100 -0.215 0.000 1.094 204 G HN 0.973 nan 8.290 nan 0.000 0.540 205 T N -2.014 112.471 114.554 -0.115 0.000 2.591 205 T HA 0.567 4.913 4.350 -0.007 0.000 0.274 205 T C 1.343 176.024 174.700 -0.031 0.000 0.945 205 T CA 0.297 62.358 62.100 -0.065 0.000 1.087 205 T CB 1.127 69.971 68.868 -0.040 0.000 1.416 205 T HN 0.310 nan 8.240 nan 0.000 0.514 206 S N 0.453 116.150 115.700 -0.006 0.000 2.453 206 S HA 0.042 4.508 4.470 -0.007 0.000 0.231 206 S C 1.836 176.439 174.600 0.004 0.000 1.005 206 S CA 1.340 59.543 58.200 0.004 0.000 0.949 206 S CB -0.552 62.661 63.200 0.021 0.000 0.774 206 S HN 0.982 nan 8.310 nan 0.000 0.510 207 T N -1.692 112.864 114.554 0.005 0.000 2.964 207 T HA 0.356 4.702 4.350 -0.007 0.000 0.250 207 T C 0.162 174.862 174.700 0.001 0.000 0.982 207 T CA -0.357 61.748 62.100 0.008 0.000 0.959 207 T CB -0.216 68.663 68.868 0.019 0.000 1.141 207 T HN 0.147 nan 8.240 nan 0.000 0.494 208 L N 2.785 124.004 121.223 -0.007 0.000 2.307 208 L HA 0.765 5.101 4.340 -0.007 0.000 0.282 208 L C -1.022 175.830 176.870 -0.031 0.000 1.051 208 L CA -0.455 54.380 54.840 -0.009 0.000 0.804 208 L CB 1.300 43.358 42.059 -0.002 0.000 1.197 208 L HN 0.355 nan 8.230 nan 0.000 0.431 209 N N 3.672 122.363 118.700 -0.016 0.000 2.519 209 N HA 0.484 5.220 4.740 -0.007 0.000 0.291 209 N C -1.775 173.732 175.510 -0.004 0.000 1.107 209 N CA -0.613 52.421 53.050 -0.027 0.000 0.904 209 N CB 0.941 39.414 38.487 -0.024 0.000 1.500 209 N HN 0.641 nan 8.380 nan 0.000 0.510 210 K N 2.542 122.938 120.400 -0.007 0.000 2.561 210 K HA 0.422 4.738 4.320 -0.007 0.000 0.254 210 K C -1.732 174.887 176.600 0.033 0.000 0.942 210 K CA -0.684 55.626 56.287 0.038 0.000 0.818 210 K CB 1.416 33.988 32.500 0.120 0.000 1.306 210 K HN 0.546 nan 8.250 nan 0.000 0.435 211 R N 2.238 122.761 120.500 0.039 0.000 2.480 211 R HA 0.433 4.769 4.340 -0.007 0.000 0.306 211 R C -1.348 175.000 176.300 0.081 0.000 0.958 211 R CA -0.385 55.744 56.100 0.048 0.000 0.861 211 R CB 1.924 32.211 30.300 -0.021 0.000 1.171 211 R HN 0.558 nan 8.270 nan 0.000 0.445 212 S N 4.394 120.167 115.700 0.122 0.000 2.472 212 S HA 0.538 5.004 4.470 -0.007 0.000 0.303 212 S C -0.848 173.817 174.600 0.108 0.000 1.099 212 S CA -0.669 57.601 58.200 0.116 0.000 1.077 212 S CB 1.132 64.412 63.200 0.134 0.000 1.031 212 S HN 0.431 nan 8.310 nan 0.000 0.487 213 L N 3.450 124.730 121.223 0.095 0.000 2.329 213 L HA 0.490 4.826 4.340 -0.007 0.000 0.279 213 L C -2.478 174.452 176.870 0.101 0.000 1.014 213 L CA -2.442 52.447 54.840 0.081 0.000 0.814 213 L CB 1.209 43.310 42.059 0.069 0.000 1.257 213 L HN 0.345 nan 8.230 nan 0.000 0.424 214 P HA 0.050 nan 4.420 nan 0.000 0.263 214 P C -1.005 176.414 177.300 0.198 0.000 1.195 214 P CA 0.079 63.280 63.100 0.168 0.000 0.762 214 P CB 0.366 32.087 31.700 0.035 0.000 0.799 215 E N 3.207 123.549 120.200 0.237 0.000 2.115 215 E HA 0.333 4.679 4.350 -0.007 0.000 0.282 215 E C -0.113 176.461 176.600 -0.044 0.000 0.987 215 E CA -0.394 55.980 56.400 -0.043 0.000 0.797 215 E CB 0.771 30.327 29.700 -0.241 0.000 1.086 215 E HN 0.398 nan 8.360 nan 0.000 0.397 216 I N 2.393 122.966 120.570 0.004 0.000 2.437 216 I HA 0.667 4.833 4.170 -0.007 0.000 0.298 216 I C -0.096 176.019 176.117 -0.003 0.000 0.984 216 I CA -0.582 60.730 61.300 0.019 0.000 1.214 216 I CB 1.643 39.670 38.000 0.046 0.000 1.365 216 I HN 0.526 nan 8.210 nan 0.000 0.469 217 A N 2.995 125.816 122.820 0.001 0.000 2.605 217 A HA 0.568 4.884 4.320 -0.007 0.000 0.294 217 A C -0.718 176.871 177.584 0.010 0.000 1.062 217 A CA -0.611 51.425 52.037 -0.002 0.000 0.682 217 A CB 1.235 20.223 19.000 -0.020 0.000 1.278 217 A HN 0.563 nan 8.150 nan 0.000 0.410 218 T N 2.750 117.310 114.554 0.011 0.000 2.738 218 T HA 0.451 4.797 4.350 -0.007 0.000 0.293 218 T C 0.220 174.927 174.700 0.012 0.000 0.913 218 T CA 0.155 62.264 62.100 0.016 0.000 1.103 218 T CB -0.358 68.518 68.868 0.015 0.000 0.880 218 T HN 0.592 nan 8.240 nan 0.000 0.526 219 R N 2.950 123.459 120.500 0.015 0.000 2.873 219 R HA 0.624 4.960 4.340 -0.007 0.000 0.264 219 R C -2.593 173.715 176.300 0.012 0.000 1.026 219 R CA -2.143 53.964 56.100 0.011 0.000 1.002 219 R CB 0.185 30.492 30.300 0.012 0.000 1.174 219 R HN 0.331 nan 8.270 nan 0.000 0.488 220 P HA 0.063 nan 4.420 nan 0.000 0.275 220 P C -0.944 176.357 177.300 0.003 0.000 1.270 220 P CA -0.472 62.632 63.100 0.006 0.000 0.791 220 P CB 0.473 32.176 31.700 0.005 0.000 1.089 221 E N -0.358 119.842 120.200 -0.000 0.000 2.146 221 E HA 0.349 4.695 4.350 -0.007 0.000 0.282 221 E C -1.043 175.547 176.600 -0.017 0.000 0.989 221 E CA -0.578 55.817 56.400 -0.009 0.000 0.799 221 E CB 0.969 30.666 29.700 -0.005 0.000 1.088 221 E HN 0.044 nan 8.360 nan 0.000 0.397 222 V N 4.440 124.334 119.914 -0.034 0.000 2.378 222 V HA 0.115 4.231 4.120 -0.007 0.000 0.288 222 V C -0.240 175.816 176.094 -0.064 0.000 1.016 222 V CA -0.903 61.375 62.300 -0.037 0.000 0.840 222 V CB 0.999 32.805 31.823 -0.029 0.000 0.994 222 V HN 0.779 nan 8.190 nan 0.000 0.431 223 N N 3.808 122.482 118.700 -0.042 0.000 2.740 223 N HA -0.190 4.546 4.740 -0.007 0.000 0.248 223 N C 1.161 176.640 175.510 -0.052 0.000 1.062 223 N CA 1.507 54.529 53.050 -0.046 0.000 0.704 223 N CB -1.205 37.246 38.487 -0.060 0.000 0.968 223 N HN 1.483 nan 8.380 nan 0.000 0.547 224 G N -1.872 106.908 108.800 -0.034 0.000 2.187 224 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.261 224 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.261 224 G C -0.269 174.612 174.900 -0.031 0.000 1.000 224 G CA 0.737 45.825 45.100 -0.021 0.000 0.718 224 G HN 0.461 nan 8.290 nan 0.000 0.519 225 Q N -0.979 118.774 119.800 -0.079 0.000 2.337 225 Q HA 0.625 4.961 4.340 -0.007 0.000 0.266 225 Q C 1.061 177.025 176.000 -0.061 0.000 1.023 225 Q CA 0.017 55.755 55.803 -0.109 0.000 0.829 225 Q CB 1.546 30.064 28.738 -0.366 0.000 1.306 225 Q HN 0.330 nan 8.270 nan 0.000 0.449 226 G N 1.113 109.919 108.800 0.011 0.000 2.833 226 G HA2 0.152 4.108 3.960 -0.007 0.000 0.210 226 G HA3 0.152 4.108 3.960 -0.007 0.000 0.210 226 G C 0.628 175.570 174.900 0.070 0.000 1.139 226 G CA 0.384 45.505 45.100 0.035 0.000 0.771 226 G HN 0.594 nan 8.290 nan 0.000 0.535 227 G N -0.130 108.757 108.800 0.146 0.000 2.653 227 G HA2 0.508 4.464 3.960 -0.007 0.000 0.265 227 G HA3 0.508 4.464 3.960 -0.007 0.000 0.265 227 G C -0.460 174.577 174.900 0.228 0.000 1.237 227 G CA -0.451 44.790 45.100 0.235 0.000 0.946 227 G HN 0.164 nan 8.290 nan 0.000 0.522 228 R N -0.550 120.080 120.500 0.218 0.000 2.626 228 R HA 0.303 4.639 4.340 -0.007 0.000 0.274 228 R C -0.906 175.489 176.300 0.157 0.000 1.031 228 R CA -0.636 55.614 56.100 0.250 0.000 0.898 228 R CB 1.988 32.377 30.300 0.149 0.000 1.222 228 R HN 0.504 nan 8.270 nan 0.000 0.455 229 M N 1.930 121.628 119.600 0.164 0.000 2.114 229 M HA 0.298 4.774 4.480 -0.007 0.000 0.332 229 M C 0.006 176.069 176.300 -0.395 0.000 1.014 229 M CA -0.431 54.715 55.300 -0.256 0.000 0.956 229 M CB 2.011 34.388 32.600 -0.371 0.000 1.551 229 M HN 0.430 nan 8.290 nan 0.000 0.427 230 E N 4.381 124.322 120.200 -0.432 0.000 2.046 230 E HA 0.376 4.722 4.350 -0.007 0.000 0.279 230 E C -1.585 174.686 176.600 -0.549 0.000 0.989 230 E CA -0.379 55.852 56.400 -0.282 0.000 0.798 230 E CB 0.718 30.429 29.700 0.020 0.000 1.086 230 E HN 0.422 nan 8.360 nan 0.000 0.399 231 F N 2.166 121.875 119.950 -0.401 0.000 2.379 231 F HA 0.368 4.890 4.527 -0.008 0.000 0.332 231 F C 0.579 175.900 175.800 -0.800 0.000 1.096 231 F CA -0.315 57.263 58.000 -0.704 0.000 1.105 231 F CB 1.834 40.218 39.000 -1.028 0.000 1.189 231 F HN 0.285 nan 8.300 nan 0.000 0.515 232 S N 1.761 117.005 115.700 -0.760 0.000 2.661 232 S HA 0.617 5.082 4.470 -0.007 0.000 0.285 232 S C -1.603 172.509 174.600 -0.813 0.000 1.138 232 S CA -0.822 56.909 58.200 -0.781 0.000 0.855 232 S CB 2.365 64.974 63.200 -0.984 0.000 1.136 232 S HN 0.718 nan 8.310 nan 0.000 0.484 233 W N -0.175 120.748 121.300 -0.629 0.000 3.075 233 W HA 0.777 5.432 4.660 -0.009 0.000 0.334 233 W C -1.436 175.094 176.519 0.018 0.000 1.243 233 W CA -0.653 56.546 57.345 -0.243 0.000 1.170 233 W CB 0.870 30.375 29.460 0.074 0.000 1.452 233 W HN 0.687 nan 8.180 nan 0.000 0.572 234 T N 1.293 116.105 114.554 0.430 0.000 2.821 234 T HA 0.528 4.874 4.350 -0.007 0.000 0.306 234 T C -1.629 173.328 174.700 0.428 0.000 1.313 234 T CA -0.581 61.690 62.100 0.284 0.000 1.012 234 T CB 1.634 70.689 68.868 0.312 0.000 1.298 234 T HN 0.343 nan 8.240 nan 0.000 0.502 235 I N 3.669 124.424 120.570 0.309 0.000 2.321 235 I HA 0.383 4.549 4.170 -0.007 0.000 0.291 235 I C -0.368 175.858 176.117 0.182 0.000 0.998 235 I CA -0.749 60.714 61.300 0.273 0.000 1.227 235 I CB 1.205 39.355 38.000 0.250 0.000 1.368 235 I HN 0.486 nan 8.210 nan 0.000 0.466 236 L N 7.170 128.493 121.223 0.167 0.000 2.268 236 L HA 0.325 4.661 4.340 -0.007 0.000 0.289 236 L C 0.219 177.140 176.870 0.085 0.000 1.064 236 L CA 0.067 54.982 54.840 0.125 0.000 0.824 236 L CB 0.047 42.195 42.059 0.148 0.000 1.202 236 L HN 0.427 nan 8.230 nan 0.000 0.433 237 D N 3.570 124.009 120.400 0.066 0.000 2.362 237 D HA 0.087 4.723 4.640 -0.007 0.000 0.238 237 D C 0.293 176.581 176.300 -0.020 0.000 1.212 237 D CA 0.038 54.057 54.000 0.032 0.000 0.902 237 D CB 0.792 41.620 40.800 0.046 0.000 1.180 237 D HN 0.467 nan 8.370 nan 0.000 0.445 238 I N 1.881 122.384 120.570 -0.112 0.000 2.648 238 I HA -0.097 4.069 4.170 -0.007 0.000 0.284 238 I C 0.534 176.514 176.117 -0.228 0.000 1.153 238 I CA 0.076 61.154 61.300 -0.370 0.000 1.426 238 I CB 0.033 37.667 38.000 -0.610 0.000 1.381 238 I HN 0.747 nan 8.210 nan 0.000 0.571 239 W N 2.288 123.603 121.300 0.025 0.000 2.589 239 W HA -0.254 4.402 4.660 -0.007 0.000 0.272 239 W C 0.315 176.831 176.519 -0.005 0.000 1.060 239 W CA 0.124 57.467 57.345 -0.003 0.000 0.533 239 W CB -1.385 28.074 29.460 -0.003 0.000 2.084 239 W HN 0.520 nan 8.180 nan 0.000 1.371 240 D N 0.580 121.069 120.400 0.148 0.000 2.277 240 D HA 0.508 5.144 4.640 -0.007 0.000 0.250 240 D C 0.338 176.684 176.300 0.075 0.000 1.032 240 D CA 0.485 54.546 54.000 0.101 0.000 0.947 240 D CB 1.291 42.136 40.800 0.076 0.000 1.159 240 D HN -0.074 nan 8.370 nan 0.000 0.460 241 T N 0.386 114.968 114.554 0.047 0.000 2.885 241 T HA 0.564 4.910 4.350 -0.007 0.000 0.285 241 T C -0.347 174.357 174.700 0.007 0.000 1.019 241 T CA -0.906 61.213 62.100 0.031 0.000 1.010 241 T CB 0.714 69.582 68.868 0.000 0.000 1.022 241 T HN 0.363 nan 8.240 nan 0.000 0.466 242 I N 2.720 123.297 120.570 0.012 0.000 2.404 242 I HA 0.503 4.669 4.170 -0.007 0.000 0.293 242 I C -1.098 174.900 176.117 -0.198 0.000 0.992 242 I CA -0.996 60.222 61.300 -0.136 0.000 1.149 242 I CB 1.190 39.085 38.000 -0.176 0.000 1.315 242 I HN 0.824 nan 8.210 nan 0.000 0.446 243 N N 7.046 125.573 118.700 -0.289 0.000 2.443 243 N HA 0.413 5.149 4.740 -0.007 0.000 0.269 243 N C -1.505 173.822 175.510 -0.305 0.000 0.985 243 N CA -0.493 52.442 53.050 -0.192 0.000 0.921 243 N CB 1.210 39.645 38.487 -0.086 0.000 1.195 243 N HN 0.307 nan 8.380 nan 0.000 0.492 244 F N 1.213 121.156 119.950 -0.012 0.000 2.385 244 F HA 0.372 4.894 4.527 -0.007 0.000 0.336 244 F C 0.687 176.510 175.800 0.039 0.000 1.100 244 F CA -0.475 57.504 58.000 -0.036 0.000 1.116 244 F CB 1.246 40.250 39.000 0.005 0.000 1.166 244 F HN 0.375 nan 8.300 nan 0.000 0.511 245 E N 1.412 121.746 120.200 0.223 0.000 2.307 245 E HA 0.455 4.801 4.350 -0.007 0.000 0.280 245 E C -1.743 174.928 176.600 0.119 0.000 0.900 245 E CA -0.426 56.094 56.400 0.200 0.000 0.790 245 E CB 1.600 31.440 29.700 0.234 0.000 1.261 245 E HN 0.509 nan 8.360 nan 0.000 0.405 246 S N 2.374 118.040 115.700 -0.056 0.000 2.575 246 S HA 0.293 4.759 4.470 -0.007 0.000 0.278 246 S C -0.205 174.185 174.600 -0.350 0.000 1.139 246 S CA -0.311 57.686 58.200 -0.339 0.000 0.954 246 S CB 1.393 64.456 63.200 -0.228 0.000 1.054 246 S HN 0.544 nan 8.310 nan 0.000 0.483 247 T N 1.068 115.172 114.554 -0.750 0.000 3.284 247 T HA 0.601 4.947 4.350 -0.007 0.000 0.249 247 T C 0.799 175.159 174.700 -0.566 0.000 0.944 247 T CA 0.121 61.990 62.100 -0.384 0.000 0.919 247 T CB -0.753 67.910 68.868 -0.341 0.000 1.089 247 T HN 1.641 nan 8.240 nan 0.000 0.576 248 G N 1.317 109.602 108.800 -0.859 0.000 2.592 248 G HA2 0.129 4.085 3.960 -0.007 0.000 0.685 248 G HA3 0.129 4.085 3.960 -0.007 0.000 0.685 248 G C -0.079 174.244 174.900 -0.962 0.000 1.278 248 G CA -0.429 43.845 45.100 -1.376 0.000 0.822 248 G HN 0.267 nan 8.290 nan 0.000 0.652 249 N N -2.586 115.283 118.700 -1.385 0.000 2.994 249 N HA -0.177 4.559 4.740 -0.007 0.000 0.221 249 N C 0.560 175.739 175.510 -0.552 0.000 0.900 249 N CA 1.261 53.606 53.050 -1.176 0.000 1.008 249 N CB -0.835 37.204 38.487 -0.747 0.000 1.053 249 N HN 1.475 nan 8.380 nan 0.000 0.580 250 L N 2.408 123.395 121.223 -0.393 0.000 2.349 250 L HA 0.424 4.760 4.340 -0.007 0.000 0.275 250 L C 0.217 176.963 176.870 -0.206 0.000 1.115 250 L CA -0.015 54.675 54.840 -0.249 0.000 0.820 250 L CB 0.476 42.394 42.059 -0.236 0.000 1.135 250 L HN 0.016 nan 8.230 nan 0.000 0.445 251 I N 6.072 126.534 120.570 -0.181 0.000 2.479 251 I HA 0.357 4.523 4.170 -0.007 0.000 0.279 251 I C 0.646 176.730 176.117 -0.055 0.000 1.102 251 I CA -0.368 60.865 61.300 -0.112 0.000 1.196 251 I CB -0.222 37.715 38.000 -0.105 0.000 1.427 251 I HN 0.793 nan 8.210 nan 0.000 0.503 252 A N 8.113 130.823 122.820 -0.183 0.000 2.406 252 A HA 0.568 4.884 4.320 -0.007 0.000 0.243 252 A C -2.284 175.265 177.584 -0.058 0.000 1.082 252 A CA -0.630 51.235 52.037 -0.286 0.000 0.786 252 A CB -0.353 18.415 19.000 -0.387 0.000 1.029 252 A HN 0.355 nan 8.150 nan 0.000 0.495 253 P HA 0.261 nan 4.420 nan 0.000 0.279 253 P C 0.134 177.486 177.300 0.087 0.000 1.252 253 P CA -0.223 62.928 63.100 0.086 0.000 0.811 253 P CB 1.068 32.852 31.700 0.139 0.000 1.035 254 E N 0.434 120.691 120.200 0.095 0.000 2.330 254 E HA 0.040 4.386 4.350 -0.007 0.000 0.200 254 E C -0.423 175.958 176.600 -0.365 0.000 0.922 254 E CA 0.248 56.599 56.400 -0.081 0.000 0.935 254 E CB 0.223 29.886 29.700 -0.062 0.000 0.917 254 E HN 0.436 nan 8.360 nan 0.000 0.491 255 Y N -0.665 119.579 120.300 -0.092 0.000 2.468 255 Y HA 0.587 5.133 4.550 -0.007 0.000 0.342 255 Y C 0.595 176.300 175.900 -0.325 0.000 1.021 255 Y CA -0.730 57.215 58.100 -0.257 0.000 1.079 255 Y CB 2.073 40.304 38.460 -0.380 0.000 1.226 255 Y HN -0.068 nan 8.280 nan 0.000 0.460 256 G N 0.826 109.458 108.800 -0.280 0.000 2.552 256 G HA2 0.648 4.604 3.960 -0.007 0.000 0.324 256 G HA3 0.648 4.604 3.960 -0.007 0.000 0.324 256 G C -1.931 172.653 174.900 -0.528 0.000 1.217 256 G CA -0.638 44.294 45.100 -0.280 0.000 0.989 256 G HN 0.395 nan 8.290 nan 0.000 0.490 257 F N 0.447 120.287 119.950 -0.184 0.000 2.500 257 F HA 0.388 4.911 4.527 -0.006 0.000 0.349 257 F C 0.641 176.187 175.800 -0.424 0.000 1.127 257 F CA -0.752 56.998 58.000 -0.417 0.000 0.998 257 F CB 2.135 40.847 39.000 -0.479 0.000 1.237 257 F HN 0.100 nan 8.300 nan 0.000 0.439 258 K N 3.693 123.903 120.400 -0.317 0.000 2.401 258 K HA 0.280 4.596 4.320 -0.007 0.000 0.278 258 K C 0.123 176.521 176.600 -0.336 0.000 1.018 258 K CA 0.135 56.273 56.287 -0.248 0.000 0.981 258 K CB 1.300 33.676 32.500 -0.206 0.000 0.933 258 K HN 0.663 nan 8.250 nan 0.000 0.477 259 I N 0.091 120.589 120.570 -0.121 0.000 5.119 259 I HA 0.157 4.323 4.170 -0.007 0.000 0.164 259 I C -0.480 175.639 176.117 0.002 0.000 1.062 259 I CA -0.335 60.971 61.300 0.010 0.000 1.870 259 I CB 1.242 39.304 38.000 0.104 0.000 1.333 259 I HN 0.625 nan 8.210 nan 0.000 0.466 260 S N 1.307 117.027 115.700 0.033 0.000 3.586 260 S HA -0.012 4.454 4.470 -0.007 0.000 0.677 260 S C -0.703 173.893 174.600 -0.007 0.000 0.442 260 S CA -0.475 57.742 58.200 0.029 0.000 1.246 260 S CB -0.657 62.594 63.200 0.086 0.000 0.664 260 S HN 0.443 nan 8.310 nan 0.000 0.996 261 K N 1.707 122.099 120.400 -0.012 0.000 2.318 261 K HA 0.576 4.892 4.320 -0.007 0.000 0.243 261 K C 1.316 177.887 176.600 -0.048 0.000 1.047 261 K CA -0.383 55.878 56.287 -0.044 0.000 0.937 261 K CB 0.461 32.943 32.500 -0.030 0.000 1.225 261 K HN 0.708 nan 8.250 nan 0.000 0.506 262 R N -1.654 118.805 120.500 -0.068 0.000 2.289 262 R HA 0.144 4.480 4.340 -0.007 0.000 0.176 262 R C 0.099 176.345 176.300 -0.089 0.000 0.625 262 R CA 0.108 56.168 56.100 -0.066 0.000 0.896 262 R CB 0.091 30.348 30.300 -0.071 0.000 1.430 262 R HN 0.686 nan 8.270 nan 0.000 0.473 263 G N -0.012 108.727 108.800 -0.102 0.000 2.664 263 G HA2 0.419 4.375 3.960 -0.007 0.000 0.303 263 G HA3 0.419 4.375 3.960 -0.007 0.000 0.303 263 G C -1.562 173.279 174.900 -0.098 0.000 1.243 263 G CA -0.041 44.986 45.100 -0.123 0.000 0.826 263 G HN 0.079 nan 8.290 nan 0.000 0.498 264 S N -0.407 115.239 115.700 -0.090 0.000 2.381 264 S HA 0.582 5.048 4.470 -0.007 0.000 0.193 264 S C 0.084 174.712 174.600 0.047 0.000 1.287 264 S CA 0.306 58.471 58.200 -0.058 0.000 1.199 264 S CB 0.601 63.797 63.200 -0.007 0.000 1.214 264 S HN 0.933 nan 8.310 nan 0.000 0.444 265 S N 3.204 118.934 115.700 0.050 0.000 2.206 265 S HA 0.937 5.403 4.470 -0.007 0.000 0.233 265 S C 0.754 175.420 174.600 0.110 0.000 1.255 265 S CA 0.358 58.693 58.200 0.224 0.000 1.010 265 S CB 0.470 63.807 63.200 0.228 0.000 0.970 265 S HN 1.188 nan 8.310 nan 0.000 0.437 266 G N -0.644 108.218 108.800 0.103 0.000 2.600 266 G HA2 0.572 4.528 3.960 -0.007 0.000 0.293 266 G HA3 0.572 4.528 3.960 -0.007 0.000 0.293 266 G C -1.889 173.026 174.900 0.027 0.000 1.408 266 G CA -0.806 44.312 45.100 0.029 0.000 0.782 266 G HN 0.645 nan 8.290 nan 0.000 0.482 267 I N 1.148 121.700 120.570 -0.029 0.000 2.330 267 I HA 0.365 4.531 4.170 -0.007 0.000 0.289 267 I C 0.251 176.343 176.117 -0.041 0.000 1.001 267 I CA -0.386 60.881 61.300 -0.055 0.000 1.193 267 I CB 1.748 39.674 38.000 -0.123 0.000 1.345 267 I HN 0.438 nan 8.210 nan 0.000 0.461 268 M N 7.340 126.942 119.600 0.003 0.000 2.146 268 M HA 0.295 4.771 4.480 -0.007 0.000 0.357 268 M C -0.690 175.579 176.300 -0.051 0.000 1.261 268 M CA -0.142 55.143 55.300 -0.025 0.000 1.106 268 M CB 0.313 32.923 32.600 0.016 0.000 1.612 268 M HN 0.355 nan 8.290 nan 0.000 0.470 269 K N 4.320 124.679 120.400 -0.068 0.000 2.266 269 K HA 0.285 4.601 4.320 -0.007 0.000 0.274 269 K C -0.533 176.022 176.600 -0.075 0.000 1.090 269 K CA -0.190 56.056 56.287 -0.068 0.000 0.925 269 K CB 0.960 33.429 32.500 -0.051 0.000 1.225 269 K HN 0.744 nan 8.250 nan 0.000 0.458 270 T N 0.512 115.021 114.554 -0.075 0.000 2.804 270 T HA 0.250 4.596 4.350 -0.007 0.000 0.290 270 T C -0.327 174.334 174.700 -0.065 0.000 1.099 270 T CA -0.535 61.520 62.100 -0.076 0.000 1.011 270 T CB 1.312 70.130 68.868 -0.083 0.000 1.291 270 T HN 0.441 nan 8.240 nan 0.000 0.523 271 E N 0.362 120.527 120.200 -0.058 0.000 2.603 271 E HA 0.260 4.606 4.350 -0.007 0.000 0.211 271 E C 0.788 177.359 176.600 -0.050 0.000 0.995 271 E CA -0.248 56.122 56.400 -0.051 0.000 0.990 271 E CB 0.831 30.508 29.700 -0.038 0.000 1.036 271 E HN 0.673 nan 8.360 nan 0.000 0.475 272 G N 1.283 110.051 108.800 -0.054 0.000 2.543 272 G HA2 0.476 4.432 3.960 -0.007 0.000 0.267 272 G HA3 0.476 4.432 3.960 -0.007 0.000 0.267 272 G C -0.318 174.550 174.900 -0.054 0.000 1.406 272 G CA -0.230 44.841 45.100 -0.047 0.000 1.048 272 G HN 0.064 nan 8.290 nan 0.000 0.548 273 T N -1.361 113.165 114.554 -0.047 0.000 3.548 273 T HA 0.416 4.762 4.350 -0.007 0.000 0.329 273 T C -0.115 174.559 174.700 -0.044 0.000 0.960 273 T CA -0.645 61.421 62.100 -0.056 0.000 1.041 273 T CB 0.530 69.367 68.868 -0.052 0.000 1.065 273 T HN 1.018 nan 8.240 nan 0.000 0.459 274 L N 1.507 122.700 121.223 -0.050 0.000 2.529 274 L HA 0.326 4.662 4.340 -0.007 0.000 0.287 274 L C 0.554 177.408 176.870 -0.026 0.000 1.241 274 L CA 0.103 54.925 54.840 -0.030 0.000 0.857 274 L CB 0.394 42.428 42.059 -0.043 0.000 1.113 274 L HN 0.884 nan 8.230 nan 0.000 0.504 275 E N 1.606 121.799 120.200 -0.012 0.000 2.968 275 E HA 0.093 4.439 4.350 -0.007 0.000 0.202 275 E C -0.516 176.082 176.600 -0.004 0.000 0.979 275 E CA -0.448 55.946 56.400 -0.010 0.000 1.192 275 E CB -0.085 29.611 29.700 -0.007 0.000 1.059 275 E HN 0.845 nan 8.360 nan 0.000 0.470 276 N N 0.927 119.626 118.700 -0.001 0.000 2.469 276 N HA -0.153 4.583 4.740 -0.007 0.000 0.283 276 N C -0.607 174.908 175.510 0.009 0.000 1.326 276 N CA 0.816 53.869 53.050 0.004 0.000 0.646 276 N CB -1.527 36.960 38.487 -0.000 0.000 0.894 276 N HN 0.517 nan 8.380 nan 0.000 0.533 277 c N 0.753 119.362 118.600 0.016 0.000 3.805 277 c HA 0.931 5.497 4.570 -0.007 0.000 0.111 277 c C 0.409 174.511 174.090 0.020 0.000 2.736 277 c CA 0.191 56.529 56.329 0.015 0.000 1.638 277 c CB 0.407 42.925 42.510 0.014 0.000 3.111 277 c HN 0.861 nan 8.230 nan 0.000 0.434 278 E N -0.842 119.370 120.200 0.021 0.000 2.421 278 E HA 0.530 4.876 4.350 -0.007 0.000 0.278 278 E C -1.238 175.371 176.600 0.014 0.000 1.141 278 E CA 0.685 57.099 56.400 0.024 0.000 0.880 278 E CB 1.208 30.919 29.700 0.018 0.000 1.381 278 E HN 1.272 nan 8.360 nan 0.000 0.436 279 T N 0.527 115.090 114.554 0.014 0.000 3.157 279 T HA 0.187 4.533 4.350 -0.007 0.000 0.379 279 T C -0.945 173.755 174.700 0.000 0.000 1.810 279 T CA -0.105 61.992 62.100 -0.004 0.000 1.071 279 T CB 0.633 69.486 68.868 -0.026 0.000 1.760 279 T HN 0.463 nan 8.240 nan 0.000 0.500 280 K N 1.007 121.402 120.400 -0.009 0.000 2.487 280 K HA 0.450 4.766 4.320 -0.007 0.000 0.192 280 K C 0.023 176.603 176.600 -0.034 0.000 1.027 280 K CA 0.341 56.630 56.287 0.002 0.000 1.054 280 K CB -0.148 32.352 32.500 0.000 0.000 0.824 280 K HN 0.573 nan 8.250 nan 0.000 0.510 281 c N 0.325 118.882 118.600 -0.072 0.000 2.817 281 c HA 0.447 5.013 4.570 -0.007 0.000 0.385 281 c C -1.829 172.159 174.090 -0.170 0.000 1.050 281 c CA -0.836 55.410 56.329 -0.138 0.000 1.245 281 c CB 0.554 42.980 42.510 -0.140 0.000 1.706 281 c HN 0.399 nan 8.230 nan 0.000 0.488 282 Q N 2.932 122.586 119.800 -0.244 0.000 2.306 282 Q HA 0.842 5.178 4.340 -0.007 0.000 0.265 282 Q C -0.619 175.193 176.000 -0.313 0.000 1.022 282 Q CA 0.079 55.711 55.803 -0.284 0.000 0.853 282 Q CB 2.091 30.580 28.738 -0.415 0.000 1.327 282 Q HN 0.770 nan 8.270 nan 0.000 0.449 283 T N 4.305 118.686 114.554 -0.288 0.000 2.900 283 T HA 0.388 4.734 4.350 -0.007 0.000 0.295 283 T C -2.225 172.258 174.700 -0.362 0.000 1.044 283 T CA -1.569 60.343 62.100 -0.313 0.000 0.995 283 T CB 1.586 70.282 68.868 -0.287 0.000 1.072 283 T HN 0.473 nan 8.240 nan 0.000 0.473 284 P HA 0.032 nan 4.420 nan 0.000 0.222 284 P C 0.915 177.986 177.300 -0.381 0.000 1.142 284 P CA 0.961 63.787 63.100 -0.456 0.000 0.788 284 P CB 0.180 31.455 31.700 -0.708 0.000 0.767 285 L N -3.798 117.163 121.223 -0.437 0.000 2.575 285 L HA 0.420 4.756 4.340 -0.007 0.000 0.228 285 L C 1.110 177.698 176.870 -0.470 0.000 1.075 285 L CA 0.164 54.743 54.840 -0.434 0.000 0.867 285 L CB 0.023 41.759 42.059 -0.537 0.000 1.097 285 L HN 0.011 nan 8.230 nan 0.000 0.485 286 G N -0.258 108.310 108.800 -0.387 0.000 2.328 286 G HA2 0.437 4.393 3.960 -0.007 0.000 0.299 286 G HA3 0.437 4.393 3.960 -0.007 0.000 0.299 286 G C -1.707 173.119 174.900 -0.124 0.000 1.435 286 G CA -0.225 44.778 45.100 -0.161 0.000 0.865 286 G HN 0.028 nan 8.290 nan 0.000 0.601 287 A N -0.384 122.413 122.820 -0.039 0.000 2.322 287 A HA 0.794 5.110 4.320 -0.007 0.000 0.269 287 A C 0.155 177.722 177.584 -0.028 0.000 1.094 287 A CA -0.350 51.653 52.037 -0.057 0.000 0.807 287 A CB 0.329 19.308 19.000 -0.035 0.000 1.047 287 A HN 0.823 nan 8.150 nan 0.000 0.487 288 I N 1.815 122.341 120.570 -0.072 0.000 2.354 288 I HA 0.225 4.391 4.170 -0.007 0.000 0.292 288 I C -0.335 175.755 176.117 -0.044 0.000 0.989 288 I CA -0.535 60.727 61.300 -0.063 0.000 1.188 288 I CB 1.639 39.552 38.000 -0.146 0.000 1.342 288 I HN 0.606 nan 8.210 nan 0.000 0.457 289 N N 4.535 123.223 118.700 -0.021 0.000 2.626 289 N HA 0.423 5.159 4.740 -0.007 0.000 0.242 289 N C -0.957 174.548 175.510 -0.009 0.000 1.005 289 N CA 0.047 53.088 53.050 -0.015 0.000 0.905 289 N CB 1.171 39.653 38.487 -0.007 0.000 1.128 289 N HN 0.705 nan 8.380 nan 0.000 0.512 290 T N -0.254 114.292 114.554 -0.013 0.000 2.711 290 T HA 0.477 4.823 4.350 -0.007 0.000 0.302 290 T C 0.078 174.771 174.700 -0.011 0.000 1.373 290 T CA -0.162 61.935 62.100 -0.004 0.000 1.000 290 T CB 0.635 69.508 68.868 0.009 0.000 1.483 290 T HN 0.382 nan 8.240 nan 0.000 0.499 291 T N -0.258 114.291 114.554 -0.009 0.000 3.130 291 T HA 0.397 4.743 4.350 -0.007 0.000 0.288 291 T C 0.384 175.065 174.700 -0.031 0.000 0.936 291 T CA -0.267 61.821 62.100 -0.021 0.000 0.897 291 T CB -0.333 68.527 68.868 -0.014 0.000 1.178 291 T HN 0.433 nan 8.240 nan 0.000 0.543 292 L N 1.664 122.879 121.223 -0.013 0.000 2.371 292 L HA 0.396 4.732 4.340 -0.007 0.000 0.272 292 L C -1.684 175.135 176.870 -0.087 0.000 1.124 292 L CA -2.406 52.429 54.840 -0.009 0.000 0.816 292 L CB 0.422 42.512 42.059 0.051 0.000 1.129 292 L HN -0.171 nan 8.230 nan 0.000 0.448 293 P HA -0.071 nan 4.420 nan 0.000 0.229 293 P C -0.665 176.032 177.300 -1.004 0.000 1.150 293 P CA 1.304 64.025 63.100 -0.632 0.000 0.765 293 P CB 0.062 31.291 31.700 -0.785 0.000 0.783 294 F N -1.629 118.291 119.950 -0.050 0.000 2.619 294 F HA 0.391 4.914 4.527 -0.008 0.000 0.308 294 F C 0.596 176.397 175.800 0.002 0.000 1.097 294 F CA -1.048 56.903 58.000 -0.080 0.000 0.953 294 F CB 1.306 40.244 39.000 -0.103 0.000 1.287 294 F HN -0.136 nan 8.300 nan 0.000 0.446 295 H N 0.128 119.279 119.070 0.136 0.000 2.908 295 H HA 0.549 5.101 4.556 -0.007 0.000 0.350 295 H C -1.298 174.036 175.328 0.010 0.000 1.217 295 H CA -0.985 55.118 56.048 0.093 0.000 1.168 295 H CB 2.206 32.035 29.762 0.112 0.000 1.891 295 H HN 0.597 nan 8.280 nan 0.000 0.566 296 N N 0.497 119.282 118.700 0.142 0.000 2.307 296 N HA 0.117 4.853 4.740 -0.007 0.000 0.248 296 N C 0.245 175.984 175.510 0.382 0.000 1.322 296 N CA -0.310 52.704 53.050 -0.060 0.000 0.861 296 N CB -0.272 38.142 38.487 -0.122 0.000 1.303 296 N HN 0.612 nan 8.380 nan 0.000 0.498 297 I N -0.398 120.604 120.570 0.720 0.000 2.162 297 I HA -0.034 4.132 4.170 -0.007 0.000 0.238 297 I C 0.435 176.846 176.117 0.490 0.000 1.076 297 I CA 1.050 62.651 61.300 0.502 0.000 1.353 297 I CB -0.117 38.074 38.000 0.318 0.000 1.063 297 I HN 0.295 nan 8.210 nan 0.000 0.408 298 H N -0.724 118.565 119.070 0.365 0.000 3.123 298 H HA 0.155 4.707 4.556 -0.007 0.000 0.346 298 H C -2.341 172.726 175.328 -0.436 0.000 1.138 298 H CA -1.147 54.878 56.048 -0.038 0.000 1.273 298 H CB 2.518 32.229 29.762 -0.086 0.000 1.926 298 H HN -0.235 nan 8.280 nan 0.000 0.524 299 P HA -0.023 nan 4.420 nan 0.000 0.215 299 P C 0.683 177.816 177.300 -0.278 0.000 1.157 299 P CA 0.891 63.421 63.100 -0.950 0.000 0.859 299 P CB 0.348 31.606 31.700 -0.735 0.000 0.786 300 L N 0.755 121.970 121.223 -0.013 0.000 2.416 300 L HA 0.149 4.485 4.340 -0.007 0.000 0.243 300 L C 0.891 177.767 176.870 0.010 0.000 1.373 300 L CA -0.470 54.405 54.840 0.059 0.000 1.227 300 L CB -1.539 40.605 42.059 0.142 0.000 1.428 300 L HN 0.047 nan 8.230 nan 0.000 0.425 301 T N -1.718 112.802 114.554 -0.056 0.000 2.874 301 T HA 0.643 4.989 4.350 -0.007 0.000 0.281 301 T C -0.085 174.478 174.700 -0.229 0.000 0.994 301 T CA -0.546 61.471 62.100 -0.140 0.000 1.015 301 T CB 2.070 70.877 68.868 -0.101 0.000 1.028 301 T HN 0.206 nan 8.240 nan 0.000 0.523 302 I N 1.793 122.172 120.570 -0.318 0.000 2.468 302 I HA 0.609 4.775 4.170 -0.007 0.000 0.284 302 I C 0.663 176.499 176.117 -0.469 0.000 1.038 302 I CA -0.272 60.778 61.300 -0.418 0.000 1.083 302 I CB 1.057 38.816 38.000 -0.402 0.000 1.223 302 I HN 1.184 nan 8.210 nan 0.000 0.443 303 G N 5.614 113.977 108.800 -0.728 0.000 2.347 303 G HA2 0.037 3.993 3.960 -0.007 0.000 0.224 303 G HA3 0.037 3.993 3.960 -0.007 0.000 0.224 303 G C -1.494 173.117 174.900 -0.483 0.000 1.318 303 G CA -0.770 43.999 45.100 -0.552 0.000 1.016 303 G HN 0.449 nan 8.290 nan 0.000 0.469 304 E N 0.045 120.148 120.200 -0.161 0.000 2.073 304 E HA 0.510 4.856 4.350 -0.007 0.000 0.269 304 E C -1.001 175.537 176.600 -0.103 0.000 0.917 304 E CA -0.350 55.992 56.400 -0.097 0.000 0.757 304 E CB 1.400 31.097 29.700 -0.004 0.000 1.111 304 E HN 0.486 nan 8.360 nan 0.000 0.410 305 c N 3.731 122.265 118.600 -0.111 0.000 2.456 305 c HA 0.382 4.948 4.570 -0.007 0.000 0.325 305 c C -2.233 171.840 174.090 -0.029 0.000 1.217 305 c CA -1.894 54.403 56.329 -0.053 0.000 1.687 305 c CB 0.983 43.483 42.510 -0.016 0.000 2.270 305 c HN 0.568 nan 8.230 nan 0.000 0.499 306 P HA 0.024 nan 4.420 nan 0.000 0.257 306 P C -0.270 176.984 177.300 -0.076 0.000 1.189 306 P CA 0.171 63.250 63.100 -0.037 0.000 0.780 306 P CB 0.228 31.991 31.700 0.105 0.000 0.772 307 K N 4.501 124.712 120.400 -0.315 0.000 2.149 307 K HA -0.202 4.114 4.320 -0.007 0.000 0.244 307 K C -0.570 175.939 176.600 -0.152 0.000 1.369 307 K CA 0.379 56.450 56.287 -0.361 0.000 1.368 307 K CB -1.695 30.329 32.500 -0.793 0.000 0.757 307 K HN 0.364 nan 8.250 nan 0.000 0.494 308 Y N 4.361 124.467 120.300 -0.324 0.000 2.802 308 Y HA 0.105 4.651 4.550 -0.007 0.000 0.333 308 Y C -0.051 175.749 175.900 -0.168 0.000 1.244 308 Y CA 0.008 57.779 58.100 -0.549 0.000 1.558 308 Y CB 0.257 38.405 38.460 -0.519 0.000 1.233 308 Y HN 0.275 nan 8.280 nan 0.000 0.547 309 V N 3.937 123.450 119.914 -0.669 0.000 3.019 309 V HA 0.446 4.562 4.120 -0.007 0.000 0.317 309 V C 0.153 175.825 176.094 -0.704 0.000 1.094 309 V CA -1.397 60.636 62.300 -0.445 0.000 1.000 309 V CB 1.970 33.661 31.823 -0.221 0.000 1.060 309 V HN 0.744 nan 8.190 nan 0.000 0.443 310 K N 1.018 121.209 120.400 -0.350 0.000 2.577 310 K HA 0.298 4.614 4.320 -0.007 0.000 0.210 310 K C 0.268 176.773 176.600 -0.158 0.000 1.048 310 K CA 0.093 56.237 56.287 -0.239 0.000 1.188 310 K CB -0.073 32.392 32.500 -0.059 0.000 0.910 310 K HN 0.982 nan 8.250 nan 0.000 0.483 311 S N -1.121 114.464 115.700 -0.192 0.000 2.578 311 S HA 0.244 4.710 4.470 -0.007 0.000 0.301 311 S C 0.566 175.104 174.600 -0.103 0.000 1.091 311 S CA -0.908 57.212 58.200 -0.132 0.000 1.032 311 S CB 1.922 65.029 63.200 -0.155 0.000 1.064 311 S HN 0.148 nan 8.310 nan 0.000 0.508 312 E N 0.816 120.975 120.200 -0.067 0.000 2.216 312 E HA 0.041 4.387 4.350 -0.007 0.000 0.192 312 E C 0.629 177.206 176.600 -0.038 0.000 0.988 312 E CA 0.605 56.981 56.400 -0.041 0.000 0.834 312 E CB 0.213 29.896 29.700 -0.027 0.000 0.772 312 E HN 0.718 nan 8.360 nan 0.000 0.479 313 R N -1.220 119.247 120.500 -0.055 0.000 2.664 313 R HA 0.381 4.717 4.340 -0.007 0.000 0.266 313 R C -1.754 174.504 176.300 -0.070 0.000 1.046 313 R CA -0.711 55.362 56.100 -0.046 0.000 0.885 313 R CB 0.409 30.692 30.300 -0.029 0.000 1.254 313 R HN -0.053 nan 8.270 nan 0.000 0.465 314 L N 2.849 124.038 121.223 -0.056 0.000 2.518 314 L HA 0.464 4.800 4.340 -0.007 0.000 0.262 314 L C -0.805 176.053 176.870 -0.019 0.000 0.982 314 L CA -1.066 53.732 54.840 -0.069 0.000 0.873 314 L CB 2.098 44.084 42.059 -0.121 0.000 1.198 314 L HN 0.578 nan 8.230 nan 0.000 0.427 315 V N 1.268 121.172 119.914 -0.017 0.000 2.444 315 V HA 0.567 4.683 4.120 -0.007 0.000 0.294 315 V C -0.242 175.858 176.094 0.009 0.000 1.022 315 V CA -0.688 61.615 62.300 0.006 0.000 0.850 315 V CB 1.944 33.770 31.823 0.005 0.000 0.992 315 V HN 0.536 nan 8.190 nan 0.000 0.426 316 L N 4.438 125.679 121.223 0.030 0.000 2.292 316 L HA 0.716 5.052 4.340 -0.007 0.000 0.284 316 L C 1.006 177.904 176.870 0.047 0.000 1.065 316 L CA -0.387 54.473 54.840 0.034 0.000 0.806 316 L CB 1.580 43.668 42.059 0.048 0.000 1.175 316 L HN 0.943 nan 8.230 nan 0.000 0.431 317 A N 2.034 124.877 122.820 0.038 0.000 2.454 317 A HA 0.368 4.684 4.320 -0.007 0.000 0.260 317 A C 0.929 178.570 177.584 0.095 0.000 1.106 317 A CA 0.133 52.202 52.037 0.053 0.000 0.780 317 A CB 0.192 19.211 19.000 0.032 0.000 1.044 317 A HN 0.895 nan 8.150 nan 0.000 0.498 318 T N 0.764 115.405 114.554 0.145 0.000 3.026 318 T HA 0.362 4.708 4.350 -0.007 0.000 0.245 318 T C 1.120 176.004 174.700 0.306 0.000 1.004 318 T CA 0.621 62.855 62.100 0.222 0.000 1.069 318 T CB -0.342 68.686 68.868 0.267 0.000 1.005 318 T HN 0.892 nan 8.240 nan 0.000 0.472 319 G N 1.982 110.893 108.800 0.185 0.000 2.543 319 G HA2 0.666 4.622 3.960 -0.007 0.000 0.267 319 G HA3 0.666 4.622 3.960 -0.007 0.000 0.267 319 G C -0.390 174.119 174.900 -0.651 0.000 1.406 319 G CA -0.959 43.985 45.100 -0.259 0.000 1.048 319 G HN 0.712 nan 8.290 nan 0.000 0.548 320 L N -2.508 118.045 121.223 -1.116 0.000 2.331 320 L HA 0.788 5.124 4.340 -0.007 0.000 0.268 320 L C 0.572 177.209 176.870 -0.388 0.000 1.015 320 L CA -1.316 53.103 54.840 -0.702 0.000 0.807 320 L CB 1.277 42.862 42.059 -0.789 0.000 1.293 320 L HN 0.488 nan 8.230 nan 0.000 0.451 321 R N 1.518 121.846 120.500 -0.286 0.000 2.538 321 R HA -0.035 4.301 4.340 -0.007 0.000 0.282 321 R C -0.317 175.842 176.300 -0.235 0.000 1.009 321 R CA 0.193 56.160 56.100 -0.222 0.000 1.063 321 R CB 0.092 30.281 30.300 -0.185 0.000 0.945 321 R HN 0.810 nan 8.270 nan 0.000 0.414 322 N N 4.526 123.114 118.700 -0.186 0.000 2.602 322 N HA 0.118 4.854 4.740 -0.007 0.000 0.238 322 N C -1.310 174.135 175.510 -0.109 0.000 1.084 322 N CA -0.588 52.361 53.050 -0.169 0.000 0.952 322 N CB 0.845 39.223 38.487 -0.182 0.000 1.244 322 N HN 0.371 nan 8.380 nan 0.000 0.512 323 V N 2.238 122.114 119.914 -0.063 0.000 2.383 323 V HA 0.660 4.776 4.120 -0.007 0.000 0.275 323 V C -2.258 173.826 176.094 -0.016 0.000 1.036 323 V CA -2.154 60.132 62.300 -0.023 0.000 0.889 323 V CB 0.928 32.762 31.823 0.018 0.000 0.985 323 V HN 0.451 nan 8.190 nan 0.000 0.459 324 P HA 0.547 nan 4.420 nan 0.000 0.286 324 P C -0.593 176.701 177.300 -0.009 0.000 1.269 324 P CA -0.121 62.964 63.100 -0.025 0.000 0.787 324 P CB 1.109 32.794 31.700 -0.026 0.000 0.920 331 L N -0.083 121.109 121.223 -0.051 0.000 2.341 331 L HA 0.400 4.736 4.340 -0.007 0.000 0.214 331 L C 1.895 178.520 176.870 -0.409 0.000 1.115 331 L CA 1.322 56.021 54.840 -0.234 0.000 0.820 331 L CB -0.494 41.380 42.059 -0.309 0.000 0.944 331 L HN 0.404 nan 8.230 nan 0.000 0.452 332 F N -1.213 118.709 119.950 -0.048 0.000 2.682 332 F HA 0.314 4.837 4.527 -0.007 0.000 0.308 332 F C 1.767 177.565 175.800 -0.003 0.000 1.093 332 F CA 0.609 58.592 58.000 -0.028 0.000 1.244 332 F CB 0.535 39.506 39.000 -0.049 0.000 1.052 332 F HN 0.150 nan 8.300 nan 0.000 0.573 333 G N 0.545 109.400 108.800 0.091 0.000 2.363 333 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.238 333 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.238 333 G C 1.420 176.291 174.900 -0.049 0.000 1.062 333 G CA 0.449 45.601 45.100 0.086 0.000 0.629 333 G HN 0.512 nan 8.290 nan 0.000 0.514 334 A N 1.049 123.782 122.820 -0.145 0.000 1.821 334 A HA 0.404 4.720 4.320 -0.007 0.000 0.215 334 A C 1.439 178.810 177.584 -0.356 0.000 1.216 334 A CA 1.377 53.096 52.037 -0.530 0.000 0.615 334 A CB -0.526 18.299 19.000 -0.292 0.000 0.862 334 A HN 0.981 nan 8.150 nan 0.000 0.450 335 I N -0.534 119.831 120.570 -0.342 0.000 2.710 335 I HA 0.203 4.369 4.170 -0.007 0.000 0.286 335 I C 1.379 177.325 176.117 -0.285 0.000 1.181 335 I CA 0.505 61.396 61.300 -0.682 0.000 1.430 335 I CB 0.275 37.566 38.000 -1.181 0.000 1.367 335 I HN 0.661 nan 8.210 nan 0.000 0.577 336 A N 4.302 127.095 122.820 -0.044 0.000 2.744 336 A HA -0.172 4.144 4.320 -0.007 0.000 0.300 336 A C 0.835 178.389 177.584 -0.050 0.000 1.512 336 A CA 1.217 53.243 52.037 -0.018 0.000 0.851 336 A CB -2.025 16.928 19.000 -0.077 0.000 0.987 336 A HN 1.127 nan 8.150 nan 0.000 0.507 337 G N -1.487 107.268 108.800 -0.075 0.000 3.377 337 G HA2 0.517 4.473 3.960 -0.007 0.000 0.182 337 G HA3 0.517 4.473 3.960 -0.007 0.000 0.182 337 G C 0.631 175.490 174.900 -0.067 0.000 1.166 337 G CA 0.146 45.203 45.100 -0.072 0.000 0.771 337 G HN 1.111 nan 8.290 nan 0.000 0.701 338 F N 0.886 120.805 119.950 -0.052 0.000 2.202 338 F HA 0.252 4.775 4.527 -0.007 0.000 0.301 338 F C 1.219 176.967 175.800 -0.086 0.000 1.082 338 F CA 0.415 58.363 58.000 -0.086 0.000 1.313 338 F CB -0.532 38.380 39.000 -0.146 0.000 1.024 338 F HN -0.042 nan 8.300 nan 0.000 0.495 339 I N 2.082 122.236 120.570 -0.693 0.000 2.227 339 I HA 0.028 4.194 4.170 -0.007 0.000 0.297 339 I C 1.446 177.443 176.117 -0.201 0.000 1.173 339 I CA 0.120 61.181 61.300 -0.397 0.000 1.356 339 I CB -0.114 37.544 38.000 -0.569 0.000 1.485 339 I HN 0.288 nan 8.210 nan 0.000 0.604 340 E N 3.468 123.620 120.200 -0.080 0.000 2.197 340 E HA -0.193 4.153 4.350 -0.007 0.000 0.205 340 E C 1.020 177.601 176.600 -0.031 0.000 1.029 340 E CA 1.368 57.750 56.400 -0.029 0.000 0.828 340 E CB 0.264 29.968 29.700 0.007 0.000 0.737 340 E HN 0.838 nan 8.360 nan 0.000 0.464 341 G N -2.311 106.422 108.800 -0.113 0.000 2.663 341 G HA2 0.536 4.492 3.960 -0.007 0.000 0.299 341 G HA3 0.536 4.492 3.960 -0.007 0.000 0.299 341 G C -0.781 173.874 174.900 -0.408 0.000 1.372 341 G CA -0.454 44.569 45.100 -0.127 0.000 0.781 341 G HN 0.223 nan 8.290 nan 0.000 0.491 342 G N -1.704 106.931 108.800 -0.275 0.000 2.509 342 G HA2 0.530 4.486 3.960 -0.007 0.000 0.328 342 G HA3 0.530 4.486 3.960 -0.007 0.000 0.328 342 G C -1.266 173.551 174.900 -0.137 0.000 1.194 342 G CA -0.604 44.244 45.100 -0.420 0.000 0.967 342 G HN 0.395 nan 8.290 nan 0.000 0.488 343 W N 1.008 122.181 121.300 -0.212 0.000 2.322 343 W HA 0.379 5.035 4.660 -0.006 0.000 0.321 343 W C 0.917 177.290 176.519 -0.243 0.000 0.991 343 W CA -1.340 55.836 57.345 -0.281 0.000 1.448 343 W CB 0.981 30.140 29.460 -0.501 0.000 1.239 343 W HN 0.728 nan 8.180 nan 0.000 0.399 344 Q N 2.126 121.946 119.800 0.033 0.000 2.242 344 Q HA -0.184 4.152 4.340 -0.007 0.000 0.211 344 Q C 2.227 178.209 176.000 -0.029 0.000 0.992 344 Q CA 2.683 58.490 55.803 0.007 0.000 0.889 344 Q CB -0.193 28.549 28.738 0.007 0.000 0.913 344 Q HN 0.658 nan 8.270 nan 0.000 0.422 345 G N -0.116 108.578 108.800 -0.178 0.000 2.418 345 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.217 345 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.217 345 G C 0.594 175.309 174.900 -0.309 0.000 1.158 345 G CA 0.453 45.374 45.100 -0.299 0.000 0.771 345 G HN 0.411 nan 8.290 nan 0.000 0.545 346 M N 1.665 121.034 119.600 -0.386 0.000 2.146 346 M HA 0.384 4.860 4.480 -0.007 0.000 0.352 346 M C -0.040 176.279 176.300 0.033 0.000 1.343 346 M CA -0.198 55.057 55.300 -0.076 0.000 1.115 346 M CB 1.195 33.861 32.600 0.110 0.000 1.657 346 M HN 0.042 nan 8.290 nan 0.000 0.471 347 V N 1.724 121.638 119.914 -0.001 0.000 2.947 347 V HA 0.339 4.455 4.120 -0.007 0.000 0.381 347 V C -0.545 175.487 176.094 -0.104 0.000 1.376 347 V CA -0.400 61.866 62.300 -0.056 0.000 1.292 347 V CB -0.219 31.616 31.823 0.020 0.000 1.295 347 V HN 0.901 nan 8.190 nan 0.000 0.617 348 D N -0.392 119.938 120.400 -0.116 0.000 2.556 348 D HA 0.527 5.163 4.640 -0.007 0.000 0.237 348 D C 0.624 176.816 176.300 -0.180 0.000 1.296 348 D CA 0.679 54.609 54.000 -0.115 0.000 0.807 348 D CB 1.742 42.524 40.800 -0.030 0.000 1.084 348 D HN 0.808 nan 8.370 nan 0.000 0.510 349 G N -0.609 108.019 108.800 -0.286 0.000 2.342 349 G HA2 0.178 4.134 3.960 -0.007 0.000 0.297 349 G HA3 0.178 4.134 3.960 -0.007 0.000 0.297 349 G C -1.099 173.573 174.900 -0.381 0.000 1.313 349 G CA -0.709 44.188 45.100 -0.339 0.000 0.830 349 G HN -0.062 nan 8.290 nan 0.000 0.506 350 W N -0.476 120.561 121.300 -0.440 0.000 2.588 350 W HA 0.349 5.005 4.660 -0.007 0.000 0.277 350 W C -0.072 176.207 176.519 -0.399 0.000 1.221 350 W CA 0.435 57.476 57.345 -0.508 0.000 1.355 350 W CB -0.136 28.774 29.460 -0.917 0.000 1.083 350 W HN 0.367 nan 8.180 nan 0.000 0.581 351 Y N -0.487 119.945 120.300 0.221 0.000 2.462 351 Y HA 0.729 5.275 4.550 -0.007 0.000 0.346 351 Y C 0.639 176.524 175.900 -0.025 0.000 0.976 351 Y CA -1.472 56.663 58.100 0.059 0.000 1.044 351 Y CB 1.222 39.694 38.460 0.021 0.000 1.230 351 Y HN -0.115 nan 8.280 nan 0.000 0.455 352 G N 0.296 109.123 108.800 0.045 0.000 2.489 352 G HA2 0.519 4.475 3.960 -0.007 0.000 0.305 352 G HA3 0.519 4.475 3.960 -0.007 0.000 0.305 352 G C -2.245 172.672 174.900 0.028 0.000 1.311 352 G CA -0.902 44.178 45.100 -0.034 0.000 0.813 352 G HN 0.400 nan 8.290 nan 0.000 0.480 353 Y N -0.742 119.878 120.300 0.535 0.000 2.631 353 Y HA 0.794 5.340 4.550 -0.007 0.000 0.328 353 Y C 0.269 176.540 175.900 0.619 0.000 1.118 353 Y CA -0.781 57.657 58.100 0.564 0.000 1.206 353 Y CB 2.073 40.721 38.460 0.314 0.000 1.337 353 Y HN 0.649 nan 8.280 nan 0.000 0.515 354 H N 1.018 120.382 119.070 0.490 0.000 3.287 354 H HA 0.248 4.800 4.556 -0.007 0.000 0.330 354 H C -1.863 173.546 175.328 0.135 0.000 1.064 354 H CA -0.668 55.441 56.048 0.101 0.000 1.544 354 H CB 0.554 30.028 29.762 -0.481 0.000 1.918 354 H HN 1.037 nan 8.280 nan 0.000 0.477 355 H N 1.849 120.728 119.070 -0.319 0.000 2.457 355 H HA 0.545 5.097 4.556 -0.007 0.000 0.335 355 H C -0.783 174.309 175.328 -0.393 0.000 1.115 355 H CA -1.056 54.826 56.048 -0.277 0.000 1.219 355 H CB 1.663 31.355 29.762 -0.118 0.000 1.471 355 H HN 0.184 nan 8.280 nan 0.000 0.491 356 S N 2.985 118.509 115.700 -0.293 0.000 2.466 356 S HA 0.139 4.605 4.470 -0.007 0.000 0.313 356 S C -0.240 174.277 174.600 -0.138 0.000 1.078 356 S CA -0.639 57.406 58.200 -0.258 0.000 1.115 356 S CB -0.228 62.861 63.200 -0.185 0.000 1.006 356 S HN 0.661 nan 8.310 nan 0.000 0.487 357 N N 1.184 119.797 118.700 -0.145 0.000 2.741 357 N HA 0.328 5.064 4.740 -0.007 0.000 0.310 357 N C 0.421 175.890 175.510 -0.069 0.000 1.295 357 N CA -0.878 52.126 53.050 -0.077 0.000 0.893 357 N CB 0.774 39.259 38.487 -0.004 0.000 1.247 357 N HN 0.156 nan 8.380 nan 0.000 0.596 358 D N -0.010 120.361 120.400 -0.047 0.000 2.351 358 D HA -0.080 4.556 4.640 -0.007 0.000 0.216 358 D C -0.329 175.949 176.300 -0.037 0.000 0.968 358 D CA 1.303 55.282 54.000 -0.034 0.000 0.899 358 D CB 0.112 40.900 40.800 -0.021 0.000 0.907 358 D HN 0.436 nan 8.370 nan 0.000 0.514 359 Q N -0.631 119.142 119.800 -0.045 0.000 2.616 359 Q HA 0.476 4.812 4.340 -0.007 0.000 0.250 359 Q C 0.912 176.859 176.000 -0.088 0.000 0.991 359 Q CA -0.335 55.440 55.803 -0.046 0.000 0.707 359 Q CB 1.772 30.497 28.738 -0.021 0.000 1.247 359 Q HN 0.021 nan 8.270 nan 0.000 0.491 360 G N 2.094 110.835 108.800 -0.099 0.000 2.685 360 G HA2 -0.409 3.547 3.960 -0.007 0.000 0.357 360 G HA3 -0.409 3.547 3.960 -0.007 0.000 0.357 360 G C -0.137 174.616 174.900 -0.244 0.000 1.272 360 G CA 0.087 45.106 45.100 -0.135 0.000 0.972 360 G HN 0.978 nan 8.290 nan 0.000 0.550 361 S N -1.903 113.642 115.700 -0.259 0.000 3.294 361 S HA 0.465 4.931 4.470 -0.007 0.000 0.853 361 S C 0.510 174.886 174.600 -0.372 0.000 1.111 361 S CA 1.287 59.237 58.200 -0.417 0.000 1.104 361 S CB -1.127 61.472 63.200 -1.002 0.000 0.765 361 S HN 3.049 nan 8.310 nan 0.000 0.265 362 G N 1.296 109.898 108.800 -0.331 0.000 2.542 362 G HA2 0.337 4.293 3.960 -0.007 0.000 0.391 362 G HA3 0.337 4.293 3.960 -0.007 0.000 0.391 362 G C -1.583 173.227 174.900 -0.150 0.000 1.551 362 G CA -0.994 43.949 45.100 -0.262 0.000 0.946 362 G HN 0.791 nan 8.290 nan 0.000 0.662 363 Y N 0.262 120.625 120.300 0.105 0.000 2.387 363 Y HA 0.781 5.327 4.550 -0.007 0.000 0.336 363 Y C 0.679 176.703 175.900 0.207 0.000 1.067 363 Y CA -0.078 58.104 58.100 0.138 0.000 1.114 363 Y CB 2.522 41.004 38.460 0.036 0.000 1.208 363 Y HN 1.235 nan 8.280 nan 0.000 0.458 364 A N 1.715 124.815 122.820 0.467 0.000 2.466 364 A HA 0.762 5.078 4.320 -0.007 0.000 0.284 364 A C -0.976 176.828 177.584 0.365 0.000 1.049 364 A CA -0.568 51.684 52.037 0.358 0.000 0.760 364 A CB 0.231 19.425 19.000 0.323 0.000 1.274 364 A HN 0.879 nan 8.150 nan 0.000 0.412 365 A N 1.838 124.802 122.820 0.241 0.000 2.425 365 A HA 0.506 4.822 4.320 -0.007 0.000 0.249 365 A C 0.077 177.766 177.584 0.175 0.000 1.084 365 A CA -0.064 52.073 52.037 0.168 0.000 0.781 365 A CB 0.139 19.173 19.000 0.057 0.000 1.019 365 A HN 0.774 nan 8.150 nan 0.000 0.490 366 D N 1.943 122.427 120.400 0.139 0.000 2.470 366 D HA 0.119 4.755 4.640 -0.007 0.000 0.226 366 D C 1.045 177.426 176.300 0.136 0.000 1.196 366 D CA 0.146 54.260 54.000 0.189 0.000 0.979 366 D CB 0.195 41.072 40.800 0.128 0.000 1.059 366 D HN 0.512 nan 8.370 nan 0.000 0.515 367 K N 2.014 122.477 120.400 0.104 0.000 2.152 367 K HA -0.219 4.097 4.320 -0.007 0.000 0.206 367 K C 1.591 178.231 176.600 0.068 0.000 1.048 367 K CA 1.032 57.350 56.287 0.051 0.000 0.933 367 K CB 0.201 32.718 32.500 0.028 0.000 0.721 367 K HN 0.547 nan 8.250 nan 0.000 0.447 368 E N 1.051 121.308 120.200 0.095 0.000 2.038 368 E HA -0.212 4.134 4.350 -0.007 0.000 0.195 368 E C 1.905 178.575 176.600 0.116 0.000 1.000 368 E CA 2.103 58.559 56.400 0.094 0.000 0.803 368 E CB -0.034 29.724 29.700 0.097 0.000 0.750 368 E HN 0.266 nan 8.360 nan 0.000 0.448 369 S N -1.025 114.768 115.700 0.155 0.000 2.461 369 S HA -0.044 4.422 4.470 -0.007 0.000 0.228 369 S C 1.968 176.765 174.600 0.328 0.000 1.005 369 S CA 1.148 59.471 58.200 0.205 0.000 0.942 369 S CB -0.229 63.084 63.200 0.188 0.000 0.776 369 S HN 0.238 nan 8.310 nan 0.000 0.514 370 T N 1.826 116.523 114.554 0.237 0.000 2.951 370 T HA 0.042 4.388 4.350 -0.007 0.000 0.268 370 T C 1.938 176.697 174.700 0.098 0.000 1.073 370 T CA 0.964 63.131 62.100 0.112 0.000 1.134 370 T CB -0.189 68.629 68.868 -0.084 0.000 0.884 370 T HN 0.333 nan 8.240 nan 0.000 0.479 371 Q N 1.231 121.081 119.800 0.083 0.000 2.020 371 Q HA 0.013 4.349 4.340 -0.007 0.000 0.198 371 Q C 2.325 178.401 176.000 0.128 0.000 0.974 371 Q CA 1.172 57.013 55.803 0.063 0.000 0.829 371 Q CB -0.358 28.404 28.738 0.041 0.000 0.894 371 Q HN 0.463 nan 8.270 nan 0.000 0.433 372 K N 0.211 120.701 120.400 0.150 0.000 2.218 372 K HA -0.153 4.163 4.320 -0.007 0.000 0.205 372 K C 1.764 178.520 176.600 0.260 0.000 1.046 372 K CA 1.191 57.580 56.287 0.170 0.000 0.933 372 K CB 0.045 32.631 32.500 0.143 0.000 0.728 372 K HN 0.140 nan 8.250 nan 0.000 0.454 373 A N 0.304 123.324 122.820 0.333 0.000 1.861 373 A HA 0.021 4.337 4.320 -0.007 0.000 0.212 373 A C 2.533 180.436 177.584 0.531 0.000 1.199 373 A CA 1.253 53.580 52.037 0.483 0.000 0.613 373 A CB -1.192 18.159 19.000 0.585 0.000 0.846 373 A HN 0.367 nan 8.150 nan 0.000 0.446 374 F N 0.430 120.640 119.950 0.434 0.000 2.161 374 F HA -0.185 4.338 4.527 -0.007 0.000 0.300 374 F C 2.051 177.953 175.800 0.170 0.000 1.089 374 F CA 2.194 60.340 58.000 0.242 0.000 1.282 374 F CB -1.133 37.828 39.000 -0.065 0.000 1.010 374 F HN 0.344 nan 8.300 nan 0.000 0.485 375 D N 0.043 120.531 120.400 0.146 0.000 2.084 375 D HA -0.023 4.613 4.640 -0.007 0.000 0.194 375 D C 2.588 178.948 176.300 0.101 0.000 0.990 375 D CA 1.719 55.779 54.000 0.101 0.000 0.826 375 D CB -1.190 39.663 40.800 0.088 0.000 0.971 375 D HN 0.378 nan 8.370 nan 0.000 0.453 376 G N 1.409 110.290 108.800 0.136 0.000 2.484 376 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.215 376 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.215 376 G C 1.586 176.494 174.900 0.014 0.000 1.219 376 G CA 0.323 45.456 45.100 0.054 0.000 0.791 376 G HN 0.168 nan 8.290 nan 0.000 0.550 377 I N 1.581 122.205 120.570 0.091 0.000 2.399 377 I HA -0.160 4.006 4.170 -0.007 0.000 0.254 377 I C 2.815 178.985 176.117 0.088 0.000 1.146 377 I CA 1.485 62.837 61.300 0.087 0.000 1.412 377 I CB -1.392 36.752 38.000 0.241 0.000 1.076 377 I HN 0.123 nan 8.210 nan 0.000 0.432 378 T N 1.044 115.657 114.554 0.097 0.000 2.701 378 T HA -0.153 4.193 4.350 -0.007 0.000 0.263 378 T C 1.653 176.374 174.700 0.035 0.000 1.040 378 T CA 1.808 63.948 62.100 0.066 0.000 1.147 378 T CB -0.270 68.632 68.868 0.056 0.000 0.865 378 T HN 0.328 nan 8.240 nan 0.000 0.426 379 N N 0.768 119.481 118.700 0.020 0.000 2.205 379 N HA -0.071 4.665 4.740 -0.007 0.000 0.186 379 N C 1.694 177.199 175.510 -0.007 0.000 1.015 379 N CA 0.897 53.949 53.050 0.003 0.000 0.862 379 N CB -0.127 38.357 38.487 -0.005 0.000 0.986 379 N HN 0.424 nan 8.380 nan 0.000 0.429 380 K N 0.753 121.139 120.400 -0.022 0.000 2.002 380 K HA -0.087 4.229 4.320 -0.007 0.000 0.209 380 K C 1.626 178.230 176.600 0.006 0.000 1.048 380 K CA 1.118 57.388 56.287 -0.028 0.000 0.930 380 K CB -0.208 32.256 32.500 -0.060 0.000 0.714 380 K HN -0.052 nan 8.250 nan 0.000 0.438 381 V N 2.263 122.192 119.914 0.025 0.000 2.332 381 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 381 V C 1.992 178.105 176.094 0.031 0.000 1.055 381 V CA 2.065 64.389 62.300 0.040 0.000 1.038 381 V CB -0.711 31.145 31.823 0.054 0.000 0.651 381 V HN 0.431 nan 8.190 nan 0.000 0.450 382 N N 0.024 118.737 118.700 0.022 0.000 2.106 382 N HA -0.111 4.625 4.740 -0.007 0.000 0.188 382 N C 2.131 177.647 175.510 0.009 0.000 1.029 382 N CA 1.679 54.737 53.050 0.013 0.000 0.848 382 N CB -0.608 37.885 38.487 0.010 0.000 1.007 382 N HN 0.349 nan 8.380 nan 0.000 0.423 383 S N 0.520 116.226 115.700 0.009 0.000 2.359 383 S HA -0.110 4.356 4.470 -0.007 0.000 0.223 383 S C 2.208 176.821 174.600 0.022 0.000 1.039 383 S CA 1.013 59.219 58.200 0.011 0.000 1.042 383 S CB -0.518 62.686 63.200 0.007 0.000 0.915 383 S HN 0.093 nan 8.310 nan 0.000 0.439 384 V N 1.608 121.542 119.914 0.034 0.000 2.370 384 V HA -0.223 3.893 4.120 -0.007 0.000 0.252 384 V C 1.851 177.972 176.094 0.045 0.000 1.068 384 V CA 1.742 64.081 62.300 0.065 0.000 1.061 384 V CB -0.605 31.267 31.823 0.082 0.000 0.656 384 V HN 0.432 nan 8.190 nan 0.000 0.455 385 I N -0.912 119.665 120.570 0.012 0.000 2.731 385 I HA -0.075 4.091 4.170 -0.007 0.000 0.235 385 I C 2.349 178.430 176.117 -0.060 0.000 1.064 385 I CA 0.795 62.072 61.300 -0.038 0.000 1.439 385 I CB -0.588 37.398 38.000 -0.023 0.000 1.255 385 I HN 0.166 nan 8.210 nan 0.000 0.446 386 E N 1.318 121.497 120.200 -0.034 0.000 2.284 386 E HA -0.239 4.107 4.350 -0.007 0.000 0.200 386 E C 1.729 178.308 176.600 -0.034 0.000 1.008 386 E CA 1.042 57.421 56.400 -0.034 0.000 0.829 386 E CB -0.065 29.625 29.700 -0.017 0.000 0.744 386 E HN 0.386 nan 8.360 nan 0.000 0.491 387 K N 0.020 120.405 120.400 -0.025 0.000 2.400 387 K HA 0.057 4.373 4.320 -0.007 0.000 0.194 387 K C 0.643 177.228 176.600 -0.025 0.000 1.033 387 K CA -0.189 56.092 56.287 -0.010 0.000 1.021 387 K CB 0.078 32.588 32.500 0.017 0.000 0.808 387 K HN 0.073 nan 8.250 nan 0.000 0.505 388 M N 2.222 121.772 119.600 -0.083 0.000 2.260 388 M HA -0.057 4.419 4.480 -0.007 0.000 0.348 388 M C -0.159 176.054 176.300 -0.145 0.000 1.342 388 M CA 0.573 55.772 55.300 -0.169 0.000 1.040 388 M CB -0.086 32.313 32.600 -0.334 0.000 1.810 388 M HN -0.001 nan 8.290 nan 0.000 0.453 389 N N 2.090 120.711 118.700 -0.131 0.000 2.499 389 N HA 0.353 5.089 4.740 -0.007 0.000 0.281 389 N C -1.367 174.056 175.510 -0.146 0.000 1.098 389 N CA -0.246 52.747 53.050 -0.095 0.000 0.979 389 N CB 0.705 39.173 38.487 -0.031 0.000 1.121 389 N HN 0.727 nan 8.380 nan 0.000 0.466 390 T N 1.802 116.294 114.554 -0.104 0.000 3.031 390 T HA 0.269 4.615 4.350 -0.007 0.000 0.305 390 T C -1.206 173.464 174.700 -0.050 0.000 0.985 390 T CA -0.523 61.513 62.100 -0.105 0.000 1.008 390 T CB 0.955 69.754 68.868 -0.115 0.000 1.005 390 T HN 0.557 nan 8.240 nan 0.000 0.444 391 Q N 2.398 122.174 119.800 -0.039 0.000 2.572 391 Q HA 0.578 4.914 4.340 -0.007 0.000 0.284 391 Q C -1.115 174.913 176.000 0.047 0.000 1.091 391 Q CA -1.063 54.752 55.803 0.021 0.000 0.840 391 Q CB 2.005 30.761 28.738 0.029 0.000 1.433 391 Q HN 0.709 nan 8.270 nan 0.000 0.471 392 F N 0.656 120.585 119.950 -0.034 0.000 2.412 392 F HA 0.489 5.012 4.527 -0.008 0.000 0.348 392 F C -0.220 175.564 175.800 -0.027 0.000 1.102 392 F CA 0.383 58.364 58.000 -0.032 0.000 1.196 392 F CB 0.492 39.477 39.000 -0.026 0.000 1.144 392 F HN 0.629 nan 8.300 nan 0.000 0.541 393 E N 3.690 123.565 120.200 -0.540 0.000 2.378 393 E HA 0.676 5.022 4.350 -0.007 0.000 0.283 393 E C -2.021 174.329 176.600 -0.417 0.000 0.979 393 E CA -0.566 55.674 56.400 -0.267 0.000 0.795 393 E CB 0.956 30.581 29.700 -0.126 0.000 1.221 393 E HN 1.102 nan 8.360 nan 0.000 0.428 394 A N 1.155 123.870 122.820 -0.176 0.000 2.304 394 A HA 0.685 5.000 4.320 -0.007 0.000 0.323 394 A C 0.858 178.405 177.584 -0.062 0.000 1.195 394 A CA -0.078 51.878 52.037 -0.134 0.000 0.826 394 A CB 1.110 20.092 19.000 -0.030 0.000 1.184 394 A HN 1.096 nan 8.150 nan 0.000 0.496 395 V N 2.528 122.401 119.914 -0.068 0.000 2.575 395 V HA 0.116 4.232 4.120 -0.007 0.000 0.242 395 V C 1.571 177.667 176.094 0.004 0.000 1.045 395 V CA 1.355 63.639 62.300 -0.028 0.000 1.065 395 V CB -0.571 31.225 31.823 -0.045 0.000 0.717 395 V HN 0.932 nan 8.190 nan 0.000 0.467 396 G N 2.612 111.407 108.800 -0.008 0.000 2.339 396 G HA2 0.489 4.445 3.960 -0.007 0.000 0.287 396 G HA3 0.489 4.445 3.960 -0.007 0.000 0.287 396 G C -0.248 174.641 174.900 -0.018 0.000 1.163 396 G CA -0.320 44.784 45.100 0.006 0.000 0.872 396 G HN 0.351 nan 8.290 nan 0.000 0.464 397 K N 1.699 122.080 120.400 -0.032 0.000 2.316 397 K HA 0.632 4.948 4.320 -0.007 0.000 0.234 397 K C -0.901 175.512 176.600 -0.312 0.000 1.054 397 K CA -0.918 55.262 56.287 -0.179 0.000 0.879 397 K CB 1.975 34.316 32.500 -0.265 0.000 1.252 397 K HN 0.346 nan 8.250 nan 0.000 0.471 398 E N 0.654 120.549 120.200 -0.510 0.000 2.195 398 E HA 0.498 4.844 4.350 -0.007 0.000 0.271 398 E C -1.039 175.128 176.600 -0.722 0.000 0.923 398 E CA -0.619 55.523 56.400 -0.430 0.000 0.790 398 E CB 1.230 30.756 29.700 -0.289 0.000 1.155 398 E HN 0.389 nan 8.360 nan 0.000 0.402 399 F N 0.136 120.073 119.950 -0.021 0.000 2.578 399 F HA 0.210 4.736 4.527 -0.001 0.000 0.311 399 F C 0.825 176.631 175.800 0.009 0.000 1.094 399 F CA -0.939 57.058 58.000 -0.006 0.000 0.923 399 F CB 1.716 40.715 39.000 -0.002 0.000 1.230 399 F HN 0.308 nan 8.300 nan 0.000 0.450 400 S N 0.516 116.336 115.700 0.201 0.000 2.617 400 S HA 0.114 4.580 4.470 -0.007 0.000 0.259 400 S C 0.871 175.546 174.600 0.126 0.000 1.301 400 S CA -0.314 57.972 58.200 0.143 0.000 0.984 400 S CB 0.715 63.993 63.200 0.131 0.000 0.954 400 S HN 0.703 nan 8.310 nan 0.000 0.572 401 N N -0.348 118.409 118.700 0.095 0.000 2.364 401 N HA 0.027 4.763 4.740 -0.007 0.000 0.183 401 N C 0.751 176.295 175.510 0.056 0.000 1.022 401 N CA 0.770 53.862 53.050 0.070 0.000 0.883 401 N CB -0.409 38.112 38.487 0.058 0.000 0.965 401 N HN 0.556 nan 8.380 nan 0.000 0.438 402 L N 0.612 121.873 121.223 0.064 0.000 2.791 402 L HA 0.244 4.580 4.340 -0.007 0.000 0.239 402 L C -0.006 176.896 176.870 0.052 0.000 1.203 402 L CA 0.563 55.432 54.840 0.050 0.000 1.002 402 L CB -0.356 41.732 42.059 0.049 0.000 1.295 402 L HN 0.194 nan 8.230 nan 0.000 0.504 403 E N -1.066 119.172 120.200 0.064 0.000 2.887 403 E HA 0.037 4.383 4.350 -0.007 0.000 0.206 403 E C 0.912 177.492 176.600 -0.032 0.000 0.983 403 E CA -0.257 56.178 56.400 0.058 0.000 1.141 403 E CB 0.805 30.611 29.700 0.177 0.000 1.061 403 E HN -0.058 nan 8.360 nan 0.000 0.468 404 K N 1.271 121.651 120.400 -0.035 0.000 2.044 404 K HA -0.117 4.199 4.320 -0.007 0.000 0.210 404 K C 1.849 178.368 176.600 -0.136 0.000 1.049 404 K CA 1.365 57.606 56.287 -0.077 0.000 0.927 404 K CB -0.097 32.379 32.500 -0.040 0.000 0.713 404 K HN 0.100 nan 8.250 nan 0.000 0.443 405 R N -0.136 120.304 120.500 -0.101 0.000 2.080 405 R HA -0.134 4.202 4.340 -0.007 0.000 0.236 405 R C 2.250 178.448 176.300 -0.169 0.000 1.137 405 R CA 1.491 57.527 56.100 -0.107 0.000 0.943 405 R CB -0.665 29.596 30.300 -0.064 0.000 0.846 405 R HN 0.112 nan 8.270 nan 0.000 0.431 406 L N 1.600 122.715 121.223 -0.181 0.000 2.013 406 L HA -0.223 4.113 4.340 -0.007 0.000 0.212 406 L C 2.211 178.700 176.870 -0.635 0.000 1.073 406 L CA 1.973 56.666 54.840 -0.245 0.000 0.753 406 L CB -0.583 41.423 42.059 -0.088 0.000 0.890 406 L HN 0.234 nan 8.230 nan 0.000 0.432 407 E N -0.918 118.692 120.200 -0.983 0.000 2.110 407 E HA -0.295 4.051 4.350 -0.007 0.000 0.193 407 E C 1.949 178.195 176.600 -0.590 0.000 0.988 407 E CA 1.434 56.988 56.400 -1.411 0.000 0.804 407 E CB -0.167 29.037 29.700 -0.828 0.000 0.745 407 E HN 0.656 nan 8.360 nan 0.000 0.458 408 N N 0.101 118.595 118.700 -0.342 0.000 2.171 408 N HA -0.142 4.594 4.740 -0.007 0.000 0.184 408 N C 1.900 177.320 175.510 -0.151 0.000 1.021 408 N CA 0.733 53.671 53.050 -0.186 0.000 0.854 408 N CB -0.191 38.218 38.487 -0.129 0.000 0.994 408 N HN 0.174 nan 8.380 nan 0.000 0.426 409 L N 0.955 122.082 121.223 -0.161 0.000 2.081 409 L HA -0.163 4.173 4.340 -0.007 0.000 0.212 409 L C 1.794 178.620 176.870 -0.073 0.000 1.080 409 L CA 1.841 56.620 54.840 -0.101 0.000 0.754 409 L CB -0.888 41.120 42.059 -0.085 0.000 0.893 409 L HN 0.388 nan 8.230 nan 0.000 0.433 410 N N -0.739 117.897 118.700 -0.106 0.000 2.216 410 N HA -0.241 4.495 4.740 -0.007 0.000 0.183 410 N C 1.966 177.488 175.510 0.019 0.000 1.017 410 N CA 1.366 54.416 53.050 0.001 0.000 0.861 410 N CB -0.255 38.287 38.487 0.092 0.000 0.986 410 N HN 0.420 nan 8.380 nan 0.000 0.428 411 K N 0.952 121.332 120.400 -0.034 0.000 2.001 411 K HA -0.202 4.114 4.320 -0.007 0.000 0.208 411 K C 2.056 178.652 176.600 -0.007 0.000 1.048 411 K CA 1.323 57.605 56.287 -0.008 0.000 0.932 411 K CB -0.230 32.250 32.500 -0.033 0.000 0.715 411 K HN 0.123 nan 8.250 nan 0.000 0.437 412 K N 0.549 120.929 120.400 -0.034 0.000 2.152 412 K HA -0.146 4.170 4.320 -0.007 0.000 0.206 412 K C 2.207 178.777 176.600 -0.049 0.000 1.048 412 K CA 1.463 57.724 56.287 -0.044 0.000 0.933 412 K CB -0.090 32.374 32.500 -0.060 0.000 0.721 412 K HN 0.234 nan 8.250 nan 0.000 0.447 413 M N 0.490 120.076 119.600 -0.023 0.000 2.132 413 M HA -0.155 4.321 4.480 -0.007 0.000 0.263 413 M C 1.437 177.783 176.300 0.077 0.000 1.065 413 M CA 1.640 56.932 55.300 -0.013 0.000 1.122 413 M CB -0.085 32.558 32.600 0.071 0.000 1.365 413 M HN 0.177 nan 8.290 nan 0.000 0.411 414 E N 0.665 120.941 120.200 0.127 0.000 2.047 414 E HA -0.191 4.155 4.350 -0.007 0.000 0.191 414 E C 1.635 178.332 176.600 0.162 0.000 0.987 414 E CA 1.361 57.875 56.400 0.189 0.000 0.799 414 E CB -0.549 29.224 29.700 0.121 0.000 0.752 414 E HN 0.549 nan 8.360 nan 0.000 0.449 415 D N 0.319 120.765 120.400 0.077 0.000 2.104 415 D HA -0.123 4.513 4.640 -0.007 0.000 0.194 415 D C 1.983 178.298 176.300 0.026 0.000 0.994 415 D CA 1.481 55.514 54.000 0.055 0.000 0.830 415 D CB -0.737 40.071 40.800 0.013 0.000 0.959 415 D HN 0.294 nan 8.370 nan 0.000 0.452 416 G N 0.097 108.861 108.800 -0.060 0.000 2.529 416 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.219 416 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.219 416 G C 1.390 176.192 174.900 -0.164 0.000 1.177 416 G CA 0.560 45.549 45.100 -0.184 0.000 0.773 416 G HN 0.209 nan 8.290 nan 0.000 0.573 417 F N -0.071 119.915 119.950 0.059 0.000 2.407 417 F HA 0.180 4.704 4.527 -0.006 0.000 0.299 417 F C 2.320 178.240 175.800 0.199 0.000 1.097 417 F CA 0.287 58.353 58.000 0.110 0.000 1.422 417 F CB -0.360 38.765 39.000 0.209 0.000 1.067 417 F HN 0.115 nan 8.300 nan 0.000 0.539 418 L N 0.024 121.446 121.223 0.331 0.000 2.072 418 L HA -0.147 4.189 4.340 -0.007 0.000 0.205 418 L C 1.855 178.838 176.870 0.188 0.000 1.079 418 L CA 1.802 56.817 54.840 0.291 0.000 0.752 418 L CB -0.683 41.518 42.059 0.238 0.000 0.906 418 L HN -0.107 nan 8.230 nan 0.000 0.436 419 D N -0.952 119.507 120.400 0.099 0.000 2.144 419 D HA -0.149 4.487 4.640 -0.007 0.000 0.199 419 D C 2.325 178.650 176.300 0.040 0.000 0.984 419 D CA 1.430 55.455 54.000 0.042 0.000 0.834 419 D CB -0.235 40.549 40.800 -0.026 0.000 0.955 419 D HN 0.246 nan 8.370 nan 0.000 0.465 420 V N -0.288 119.627 119.914 0.003 0.000 2.270 420 V HA -0.190 3.926 4.120 -0.007 0.000 0.245 420 V C 2.042 178.110 176.094 -0.042 0.000 1.043 420 V CA 1.325 63.573 62.300 -0.086 0.000 1.014 420 V CB -0.645 31.043 31.823 -0.225 0.000 0.645 420 V HN 0.284 nan 8.190 nan 0.000 0.447 421 W N 0.106 121.501 121.300 0.159 0.000 2.421 421 W HA -0.147 4.509 4.660 -0.008 0.000 0.270 421 W C 2.553 179.096 176.519 0.042 0.000 1.233 421 W CA 1.288 58.722 57.345 0.149 0.000 1.226 421 W CB -0.487 29.089 29.460 0.192 0.000 1.121 421 W HN 0.153 nan 8.180 nan 0.000 0.579 422 T N -0.577 114.105 114.554 0.213 0.000 2.668 422 T HA -0.258 4.088 4.350 -0.007 0.000 0.258 422 T C 1.312 176.042 174.700 0.051 0.000 1.051 422 T CA 1.448 63.584 62.100 0.060 0.000 1.155 422 T CB -0.899 67.991 68.868 0.038 0.000 0.864 422 T HN 0.042 nan 8.240 nan 0.000 0.413 423 Y N 2.857 123.134 120.300 -0.038 0.000 1.967 423 Y HA -0.345 4.202 4.550 -0.005 0.000 0.260 423 Y C 2.405 178.277 175.900 -0.047 0.000 1.181 423 Y CA 2.099 60.168 58.100 -0.051 0.000 1.097 423 Y CB -0.814 37.612 38.460 -0.057 0.000 0.934 423 Y HN 0.169 nan 8.280 nan 0.000 0.492 424 N N -0.105 118.663 118.700 0.113 0.000 2.049 424 N HA -0.287 4.449 4.740 -0.007 0.000 0.198 424 N C 1.874 177.380 175.510 -0.007 0.000 1.030 424 N CA 2.057 55.134 53.050 0.044 0.000 0.870 424 N CB -1.019 37.512 38.487 0.073 0.000 1.045 424 N HN 0.565 nan 8.380 nan 0.000 0.434 425 A N 0.288 123.089 122.820 -0.032 0.000 1.929 425 A HA -0.082 4.233 4.320 -0.007 0.000 0.216 425 A C 2.198 179.639 177.584 -0.238 0.000 1.176 425 A CA 1.523 53.420 52.037 -0.233 0.000 0.628 425 A CB -0.550 17.946 19.000 -0.840 0.000 0.816 425 A HN 0.326 nan 8.150 nan 0.000 0.444 426 E N -0.146 119.919 120.200 -0.224 0.000 2.110 426 E HA -0.103 4.243 4.350 -0.007 0.000 0.193 426 E C 1.874 178.348 176.600 -0.210 0.000 0.988 426 E CA 1.029 57.304 56.400 -0.208 0.000 0.804 426 E CB -0.145 29.444 29.700 -0.185 0.000 0.745 426 E HN 0.597 nan 8.360 nan 0.000 0.458 427 L N -0.256 120.807 121.223 -0.266 0.000 2.127 427 L HA -0.038 4.298 4.340 -0.007 0.000 0.203 427 L C 2.384 179.171 176.870 -0.138 0.000 1.080 427 L CA 0.446 55.140 54.840 -0.242 0.000 0.768 427 L CB -0.412 41.438 42.059 -0.348 0.000 0.924 427 L HN 0.259 nan 8.230 nan 0.000 0.444 428 L N -0.345 120.819 121.223 -0.099 0.000 2.189 428 L HA -0.198 4.138 4.340 -0.007 0.000 0.214 428 L C 2.223 179.071 176.870 -0.036 0.000 1.097 428 L CA 1.278 56.096 54.840 -0.037 0.000 0.764 428 L CB -0.157 41.916 42.059 0.023 0.000 0.900 428 L HN -0.073 nan 8.230 nan 0.000 0.436 429 V N -0.930 118.946 119.914 -0.063 0.000 2.302 429 V HA -0.223 3.893 4.120 -0.007 0.000 0.243 429 V C 2.314 178.376 176.094 -0.052 0.000 1.036 429 V CA 1.530 63.800 62.300 -0.051 0.000 1.020 429 V CB -0.211 31.570 31.823 -0.070 0.000 0.657 429 V HN 0.344 nan 8.190 nan 0.000 0.453 430 L N -0.760 120.418 121.223 -0.074 0.000 1.924 430 L HA -0.172 4.164 4.340 -0.007 0.000 0.222 430 L C 1.474 178.313 176.870 -0.051 0.000 1.081 430 L CA 1.489 56.289 54.840 -0.067 0.000 0.780 430 L CB -0.662 41.345 42.059 -0.088 0.000 0.891 430 L HN 0.304 nan 8.230 nan 0.000 0.434 431 M N -0.011 119.555 119.600 -0.056 0.000 2.233 431 M HA -0.112 4.364 4.480 -0.007 0.000 0.307 431 M C 0.984 177.267 176.300 -0.029 0.000 1.026 431 M CA 0.597 55.873 55.300 -0.039 0.000 1.109 431 M CB 0.164 32.739 32.600 -0.041 0.000 1.463 431 M HN 0.244 nan 8.290 nan 0.000 0.436 432 E N -0.949 119.238 120.200 -0.021 0.000 4.289 432 E HA -0.213 4.133 4.350 -0.007 0.000 0.351 432 E C 0.607 177.202 176.600 -0.008 0.000 0.606 432 E CA 1.694 58.083 56.400 -0.018 0.000 1.464 432 E CB -1.238 28.454 29.700 -0.015 0.000 1.831 432 E HN 0.845 nan 8.360 nan 0.000 0.400 433 N N 0.418 119.113 118.700 -0.007 0.000 2.349 433 N HA -0.026 4.710 4.740 -0.007 0.000 0.180 433 N C 1.606 177.119 175.510 0.005 0.000 1.024 433 N CA 1.320 54.371 53.050 0.002 0.000 0.869 433 N CB -0.196 38.285 38.487 -0.010 0.000 1.022 433 N HN 0.107 nan 8.380 nan 0.000 0.433 434 E N 0.408 120.604 120.200 -0.006 0.000 2.267 434 E HA -0.035 4.311 4.350 -0.007 0.000 0.197 434 E C 1.459 178.072 176.600 0.021 0.000 0.998 434 E CA 1.115 57.514 56.400 -0.002 0.000 0.830 434 E CB 0.014 29.706 29.700 -0.014 0.000 0.751 434 E HN 0.365 nan 8.360 nan 0.000 0.491 435 M N -1.887 117.726 119.600 0.021 0.000 2.615 435 M HA 0.053 4.529 4.480 -0.007 0.000 0.262 435 M C 1.881 178.214 176.300 0.055 0.000 1.198 435 M CA 0.750 56.071 55.300 0.035 0.000 1.165 435 M CB 0.162 32.761 32.600 -0.001 0.000 1.310 435 M HN -0.032 nan 8.290 nan 0.000 0.494 436 T N 1.807 116.387 114.554 0.043 0.000 2.737 436 T HA -0.069 4.277 4.350 -0.007 0.000 0.265 436 T C 1.821 176.634 174.700 0.189 0.000 1.038 436 T CA 1.135 63.284 62.100 0.083 0.000 1.144 436 T CB -0.079 68.836 68.868 0.079 0.000 0.866 436 T HN 0.060 nan 8.240 nan 0.000 0.434 437 L N 1.743 123.047 121.223 0.134 0.000 1.970 437 L HA -0.078 4.258 4.340 -0.007 0.000 0.212 437 L C 2.174 179.104 176.870 0.101 0.000 1.071 437 L CA 1.779 56.684 54.840 0.108 0.000 0.751 437 L CB -0.998 41.068 42.059 0.012 0.000 0.889 437 L HN 0.190 nan 8.230 nan 0.000 0.432 438 D N -1.390 119.079 120.400 0.114 0.000 2.311 438 D HA -0.219 4.417 4.640 -0.007 0.000 0.212 438 D C 2.027 178.436 176.300 0.181 0.000 0.972 438 D CA 0.712 54.827 54.000 0.191 0.000 0.887 438 D CB -0.158 40.779 40.800 0.230 0.000 0.915 438 D HN 0.260 nan 8.370 nan 0.000 0.497 439 F N 1.479 121.392 119.950 -0.063 0.000 2.128 439 F HA -0.155 4.368 4.527 -0.006 0.000 0.295 439 F C 2.327 177.939 175.800 -0.315 0.000 1.100 439 F CA 1.457 59.330 58.000 -0.212 0.000 1.260 439 F CB -0.274 38.586 39.000 -0.234 0.000 1.009 439 F HN 0.023 nan 8.300 nan 0.000 0.476 440 H N -0.556 118.340 119.070 -0.290 0.000 2.290 440 H HA -0.186 4.366 4.556 -0.007 0.000 0.298 440 H C 1.907 176.957 175.328 -0.463 0.000 1.087 440 H CA 1.947 57.750 56.048 -0.408 0.000 1.291 440 H CB -0.837 28.755 29.762 -0.283 0.000 1.369 440 H HN 0.273 nan 8.280 nan 0.000 0.492 441 D N 0.341 120.621 120.400 -0.200 0.000 2.203 441 D HA -0.148 4.488 4.640 -0.007 0.000 0.199 441 D C 2.335 178.443 176.300 -0.319 0.000 0.997 441 D CA 1.492 55.359 54.000 -0.222 0.000 0.863 441 D CB -0.139 40.634 40.800 -0.045 0.000 0.928 441 D HN 0.224 nan 8.370 nan 0.000 0.458 442 S N -1.130 114.205 115.700 -0.609 0.000 2.470 442 S HA -0.007 4.459 4.470 -0.007 0.000 0.225 442 S C 1.694 175.854 174.600 -0.734 0.000 1.006 442 S CA 0.373 57.923 58.200 -1.084 0.000 0.934 442 S CB -0.223 61.920 63.200 -1.763 0.000 0.778 442 S HN 0.196 nan 8.310 nan 0.000 0.517 443 N N 1.327 119.565 118.700 -0.771 0.000 2.216 443 N HA 0.005 4.741 4.740 -0.007 0.000 0.183 443 N C 1.714 176.796 175.510 -0.714 0.000 1.017 443 N CA 1.164 53.718 53.050 -0.825 0.000 0.861 443 N CB -0.568 37.203 38.487 -1.193 0.000 0.986 443 N HN 0.262 nan 8.380 nan 0.000 0.428 444 V N 1.878 121.416 119.914 -0.627 0.000 2.221 444 V HA -0.227 3.888 4.120 -0.007 0.000 0.242 444 V C 2.320 178.340 176.094 -0.123 0.000 1.041 444 V CA 1.781 63.881 62.300 -0.333 0.000 0.995 444 V CB -0.585 31.140 31.823 -0.164 0.000 0.635 444 V HN 0.297 nan 8.190 nan 0.000 0.448 445 K N 0.825 121.176 120.400 -0.081 0.000 2.442 445 K HA -0.219 4.096 4.320 -0.007 0.000 0.200 445 K C 1.498 178.155 176.600 0.094 0.000 1.045 445 K CA 1.998 58.348 56.287 0.105 0.000 0.937 445 K CB -0.431 32.157 32.500 0.146 0.000 0.757 445 K HN 0.448 nan 8.250 nan 0.000 0.474 446 N N -0.407 118.250 118.700 -0.071 0.000 2.376 446 N HA -0.007 4.729 4.740 -0.007 0.000 0.177 446 N C 1.095 176.598 175.510 -0.013 0.000 1.024 446 N CA 0.574 53.585 53.050 -0.066 0.000 0.893 446 N CB -0.020 38.359 38.487 -0.181 0.000 0.980 446 N HN 0.151 nan 8.380 nan 0.000 0.439 447 L N -0.496 120.714 121.223 -0.022 0.000 2.095 447 L HA 0.017 4.353 4.340 -0.007 0.000 0.204 447 L C 1.692 178.648 176.870 0.143 0.000 1.080 447 L CA 1.305 56.164 54.840 0.032 0.000 0.759 447 L CB -0.884 41.154 42.059 -0.035 0.000 0.914 447 L HN 0.207 nan 8.230 nan 0.000 0.439 448 Y N 0.091 120.456 120.300 0.108 0.000 2.365 448 Y HA -0.269 4.277 4.550 -0.007 0.000 0.287 448 Y C 1.822 177.843 175.900 0.202 0.000 1.162 448 Y CA 1.940 60.184 58.100 0.241 0.000 1.260 448 Y CB -0.051 38.615 38.460 0.344 0.000 0.976 448 Y HN 0.330 nan 8.280 nan 0.000 0.548 449 D N -0.943 119.552 120.400 0.159 0.000 2.338 449 D HA -0.059 4.577 4.640 -0.007 0.000 0.208 449 D C 1.913 178.198 176.300 -0.026 0.000 0.997 449 D CA 0.506 54.539 54.000 0.054 0.000 0.880 449 D CB -0.174 40.683 40.800 0.095 0.000 0.980 449 D HN 0.284 nan 8.370 nan 0.000 0.509 450 K N 0.961 121.358 120.400 -0.005 0.000 2.280 450 K HA -0.073 4.243 4.320 -0.007 0.000 0.202 450 K C 1.510 178.059 176.600 -0.086 0.000 1.047 450 K CA 0.693 56.968 56.287 -0.020 0.000 0.942 450 K CB 0.301 32.819 32.500 0.029 0.000 0.739 450 K HN -0.059 nan 8.250 nan 0.000 0.457 451 V N 0.611 120.432 119.914 -0.155 0.000 2.398 451 V HA -0.092 4.024 4.120 -0.007 0.000 0.236 451 V C 2.402 178.147 176.094 -0.581 0.000 1.054 451 V CA 1.296 63.372 62.300 -0.372 0.000 1.060 451 V CB -0.466 31.096 31.823 -0.435 0.000 0.707 451 V HN 0.355 nan 8.190 nan 0.000 0.480 452 R N -0.131 119.997 120.500 -0.620 0.000 2.153 452 R HA -0.240 4.096 4.340 -0.007 0.000 0.252 452 R C 2.079 178.216 176.300 -0.271 0.000 1.158 452 R CA 2.160 58.010 56.100 -0.417 0.000 0.975 452 R CB -0.246 30.007 30.300 -0.077 0.000 0.871 452 R HN 0.417 nan 8.270 nan 0.000 0.450 453 M N -0.290 119.186 119.600 -0.208 0.000 2.558 453 M HA -0.064 4.412 4.480 -0.007 0.000 0.255 453 M C 1.780 177.975 176.300 -0.175 0.000 1.113 453 M CA 1.020 56.229 55.300 -0.152 0.000 1.097 453 M CB 0.255 32.802 32.600 -0.088 0.000 1.426 453 M HN 0.292 nan 8.290 nan 0.000 0.488 454 Q N -0.080 119.576 119.800 -0.241 0.000 2.134 454 Q HA -0.033 4.303 4.340 -0.007 0.000 0.195 454 Q C 1.829 177.624 176.000 -0.342 0.000 0.958 454 Q CA 0.872 56.537 55.803 -0.231 0.000 0.840 454 Q CB 0.293 28.874 28.738 -0.262 0.000 0.918 454 Q HN 0.309 nan 8.270 nan 0.000 0.467 455 L N 0.366 121.272 121.223 -0.528 0.000 2.023 455 L HA -0.084 4.252 4.340 -0.007 0.000 0.205 455 L C 1.171 177.927 176.870 -0.190 0.000 1.073 455 L CA 1.457 55.990 54.840 -0.512 0.000 0.745 455 L CB -0.768 40.863 42.059 -0.714 0.000 0.900 455 L HN 0.245 nan 8.230 nan 0.000 0.435 456 R N -0.260 120.115 120.500 -0.209 0.000 3.992 456 R HA -0.273 4.063 4.340 -0.007 0.000 0.330 456 R C 1.040 177.335 176.300 -0.009 0.000 0.242 456 R CA 1.511 57.532 56.100 -0.133 0.000 1.095 456 R CB -2.128 28.001 30.300 -0.286 0.000 1.002 456 R HN 0.464 nan 8.270 nan 0.000 0.559 457 D N 1.211 121.677 120.400 0.110 0.000 2.339 457 D HA 0.022 4.658 4.640 -0.007 0.000 0.217 457 D C 0.912 177.413 176.300 0.336 0.000 1.050 457 D CA 0.358 54.486 54.000 0.214 0.000 0.856 457 D CB -0.442 40.501 40.800 0.238 0.000 0.922 457 D HN 0.274 nan 8.370 nan 0.000 0.518 458 N N 0.225 119.157 118.700 0.387 0.000 2.519 458 N HA -0.020 4.716 4.740 -0.007 0.000 0.186 458 N C 0.479 176.110 175.510 0.202 0.000 1.062 458 N CA 0.833 54.158 53.050 0.458 0.000 0.910 458 N CB 0.359 39.227 38.487 0.635 0.000 0.958 458 N HN 0.430 nan 8.380 nan 0.000 0.445 459 V N -3.448 116.409 119.914 -0.096 0.000 3.216 459 V HA 0.479 4.595 4.120 -0.007 0.000 0.302 459 V C -0.926 174.874 176.094 -0.489 0.000 1.286 459 V CA -1.416 60.600 62.300 -0.473 0.000 1.048 459 V CB 2.319 33.737 31.823 -0.675 0.000 1.081 459 V HN 0.052 nan 8.190 nan 0.000 0.442 460 K N 0.608 120.601 120.400 -0.678 0.000 2.110 460 K HA 0.616 4.932 4.320 -0.007 0.000 0.263 460 K C -0.579 175.877 176.600 -0.240 0.000 0.975 460 K CA -0.453 55.586 56.287 -0.413 0.000 0.895 460 K CB 2.542 34.785 32.500 -0.428 0.000 1.060 460 K HN 0.869 nan 8.250 nan 0.000 0.448 461 E N 3.142 123.214 120.200 -0.212 0.000 1.993 461 E HA 0.059 4.405 4.350 -0.007 0.000 0.271 461 E C 0.174 176.614 176.600 -0.266 0.000 1.008 461 E CA -0.450 55.729 56.400 -0.368 0.000 0.814 461 E CB 0.434 29.960 29.700 -0.291 0.000 1.098 461 E HN 0.583 nan 8.360 nan 0.000 0.407 462 L N 3.281 124.353 121.223 -0.251 0.000 2.261 462 L HA -0.028 4.308 4.340 -0.007 0.000 0.216 462 L C 1.790 178.603 176.870 -0.095 0.000 1.114 462 L CA 1.754 56.521 54.840 -0.122 0.000 0.777 462 L CB -0.389 41.632 42.059 -0.064 0.000 0.910 462 L HN 0.897 nan 8.230 nan 0.000 0.440 463 G N -0.604 108.116 108.800 -0.133 0.000 2.159 463 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.256 463 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.256 463 G C 0.713 175.600 174.900 -0.022 0.000 0.977 463 G CA 0.578 45.600 45.100 -0.130 0.000 0.652 463 G HN 0.520 nan 8.290 nan 0.000 0.531 464 N N -0.087 118.644 118.700 0.052 0.000 2.187 464 N HA 0.424 5.160 4.740 -0.007 0.000 0.212 464 N C 1.534 177.176 175.510 0.220 0.000 1.152 464 N CA 0.881 54.015 53.050 0.139 0.000 0.872 464 N CB 0.278 38.825 38.487 0.100 0.000 1.025 464 N HN 1.547 nan 8.380 nan 0.000 0.514 465 G N -0.475 108.489 108.800 0.274 0.000 2.259 465 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.217 465 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.217 465 G C -0.098 175.068 174.900 0.443 0.000 1.001 465 G CA 0.013 45.373 45.100 0.433 0.000 0.627 465 G HN 0.440 nan 8.290 nan 0.000 0.501 466 c N 1.105 119.838 118.600 0.222 0.000 2.405 466 c HA 0.794 5.360 4.570 -0.007 0.000 0.365 466 c C 0.158 174.196 174.090 -0.086 0.000 1.233 466 c CA -0.552 55.890 56.329 0.188 0.000 2.230 466 c CB -0.106 42.506 42.510 0.169 0.000 2.443 466 c HN 0.283 nan 8.230 nan 0.000 0.556 467 F N 0.892 120.858 119.950 0.027 0.000 2.495 467 F HA 0.443 4.965 4.527 -0.007 0.000 0.327 467 F C 0.323 176.034 175.800 -0.148 0.000 1.103 467 F CA -0.459 57.456 58.000 -0.141 0.000 0.949 467 F CB 1.043 39.861 39.000 -0.302 0.000 1.142 467 F HN 0.570 nan 8.300 nan 0.000 0.457 468 E N 3.136 123.298 120.200 -0.064 0.000 2.133 468 E HA 0.332 4.678 4.350 -0.007 0.000 0.274 468 E C -1.326 175.156 176.600 -0.196 0.000 0.930 468 E CA -0.693 55.670 56.400 -0.061 0.000 0.770 468 E CB 0.862 30.525 29.700 -0.062 0.000 1.104 468 E HN 0.437 nan 8.360 nan 0.000 0.403 469 F N 3.357 123.217 119.950 -0.149 0.000 2.504 469 F HA 0.032 4.555 4.527 -0.007 0.000 0.369 469 F C 0.484 176.203 175.800 -0.135 0.000 1.082 469 F CA -0.017 57.833 58.000 -0.250 0.000 1.216 469 F CB 0.433 39.248 39.000 -0.307 0.000 1.108 469 F HN 0.615 nan 8.300 nan 0.000 0.554 470 Y N 3.336 123.637 120.300 0.001 0.000 2.581 470 Y HA 0.122 4.668 4.550 -0.007 0.000 0.346 470 Y C 0.185 176.232 175.900 0.245 0.000 1.147 470 Y CA -0.381 57.791 58.100 0.120 0.000 1.353 470 Y CB -1.773 36.783 38.460 0.161 0.000 1.187 470 Y HN 0.648 nan 8.280 nan 0.000 0.505 471 H N -3.771 115.544 119.070 0.407 0.000 2.886 471 H HA 0.426 4.978 4.556 -0.007 0.000 0.259 471 H C -1.234 174.229 175.328 0.225 0.000 1.492 471 H CA -1.446 54.785 56.048 0.307 0.000 1.163 471 H CB 0.574 30.547 29.762 0.351 0.000 1.872 471 H HN -0.353 nan 8.280 nan 0.000 0.631 472 K N 0.305 120.952 120.400 0.411 0.000 2.156 472 K HA 0.551 4.867 4.320 -0.007 0.000 0.271 472 K C -1.129 175.563 176.600 0.152 0.000 0.995 472 K CA -0.520 55.881 56.287 0.190 0.000 0.890 472 K CB 1.763 34.359 32.500 0.160 0.000 1.073 472 K HN 0.640 nan 8.250 nan 0.000 0.454 473 c N 4.765 123.274 118.600 -0.152 0.000 2.801 473 c HA 0.144 4.710 4.570 -0.007 0.000 0.296 473 c C -0.302 173.676 174.090 -0.188 0.000 1.054 473 c CA -0.945 55.198 56.329 -0.310 0.000 1.442 473 c CB -0.741 41.193 42.510 -0.959 0.000 1.860 473 c HN 0.875 nan 8.230 nan 0.000 0.459 474 D N 2.063 122.428 120.400 -0.059 0.000 2.352 474 D HA -0.008 4.628 4.640 -0.007 0.000 0.238 474 D C 0.532 176.800 176.300 -0.053 0.000 1.286 474 D CA -0.039 53.940 54.000 -0.035 0.000 0.923 474 D CB 0.695 41.497 40.800 0.003 0.000 1.146 474 D HN 0.366 nan 8.370 nan 0.000 0.471 475 D N -1.103 119.284 120.400 -0.023 0.000 2.390 475 D HA -0.063 4.573 4.640 -0.007 0.000 0.235 475 D C 1.054 177.329 176.300 -0.041 0.000 1.040 475 D CA 0.609 54.597 54.000 -0.020 0.000 0.923 475 D CB 0.078 40.890 40.800 0.019 0.000 0.886 475 D HN 0.438 nan 8.370 nan 0.000 0.532 476 E N -1.149 119.029 120.200 -0.036 0.000 2.434 476 E HA 0.055 4.401 4.350 -0.007 0.000 0.207 476 E C 1.606 178.185 176.600 -0.035 0.000 0.929 476 E CA 0.041 56.424 56.400 -0.027 0.000 1.001 476 E CB -0.163 29.535 29.700 -0.005 0.000 1.016 476 E HN 0.184 nan 8.360 nan 0.000 0.502 477 c N 0.255 118.825 118.600 -0.051 0.000 2.522 477 c HA 0.055 4.621 4.570 -0.007 0.000 0.280 477 c C 2.251 176.275 174.090 -0.110 0.000 1.303 477 c CA 0.367 56.646 56.329 -0.084 0.000 1.709 477 c CB -0.730 41.684 42.510 -0.159 0.000 2.071 477 c HN 0.363 nan 8.230 nan 0.000 0.492 478 M N 2.031 121.521 119.600 -0.182 0.000 2.115 478 M HA -0.154 4.322 4.480 -0.007 0.000 0.258 478 M C 1.910 178.068 176.300 -0.237 0.000 1.071 478 M CA 2.329 57.482 55.300 -0.246 0.000 1.100 478 M CB -2.393 29.987 32.600 -0.367 0.000 1.292 478 M HN 0.647 nan 8.290 nan 0.000 0.415 479 N N 0.460 119.038 118.700 -0.203 0.000 2.417 479 N HA -0.158 4.577 4.740 -0.007 0.000 0.187 479 N C 1.539 176.988 175.510 -0.103 0.000 1.027 479 N CA 1.938 54.896 53.050 -0.153 0.000 0.891 479 N CB -0.092 38.340 38.487 -0.092 0.000 0.956 479 N HN 0.451 nan 8.380 nan 0.000 0.442 480 S N -1.596 114.063 115.700 -0.068 0.000 2.446 480 S HA 0.038 4.504 4.470 -0.007 0.000 0.225 480 S C 1.852 176.461 174.600 0.014 0.000 1.016 480 S CA 0.572 58.766 58.200 -0.010 0.000 0.943 480 S CB -0.390 62.820 63.200 0.016 0.000 0.786 480 S HN 0.089 nan 8.310 nan 0.000 0.508 481 V N 2.685 122.586 119.914 -0.021 0.000 2.270 481 V HA -0.126 3.990 4.120 -0.007 0.000 0.245 481 V C 2.590 178.576 176.094 -0.180 0.000 1.043 481 V CA 2.099 64.355 62.300 -0.074 0.000 1.014 481 V CB -0.686 31.046 31.823 -0.151 0.000 0.645 481 V HN 0.528 nan 8.190 nan 0.000 0.447 482 K N 0.369 120.559 120.400 -0.350 0.000 2.103 482 K HA -0.206 4.110 4.320 -0.007 0.000 0.207 482 K C 2.006 178.567 176.600 -0.065 0.000 1.048 482 K CA 1.540 57.624 56.287 -0.339 0.000 0.930 482 K CB -0.437 31.800 32.500 -0.438 0.000 0.716 482 K HN 0.282 nan 8.250 nan 0.000 0.444 483 N N 0.363 119.028 118.700 -0.058 0.000 2.417 483 N HA -0.138 4.598 4.740 -0.007 0.000 0.187 483 N C 1.168 176.691 175.510 0.022 0.000 1.027 483 N CA 1.409 54.456 53.050 -0.004 0.000 0.891 483 N CB -0.106 38.379 38.487 -0.004 0.000 0.956 483 N HN 0.473 nan 8.380 nan 0.000 0.442 484 G N -1.487 107.326 108.800 0.021 0.000 2.205 484 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.261 484 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.261 484 G C 0.153 175.083 174.900 0.050 0.000 0.980 484 G CA 0.914 46.037 45.100 0.038 0.000 0.632 484 G HN 0.639 nan 8.290 nan 0.000 0.533 485 T N -1.790 112.799 114.554 0.058 0.000 2.977 485 T HA 0.633 4.979 4.350 -0.007 0.000 0.346 485 T C -0.107 174.666 174.700 0.121 0.000 1.140 485 T CA -0.631 61.515 62.100 0.077 0.000 1.040 485 T CB 1.752 70.649 68.868 0.048 0.000 1.046 485 T HN 0.502 nan 8.240 nan 0.000 0.494 486 Y N 2.437 122.742 120.300 0.009 0.000 2.780 486 Y HA 0.571 5.117 4.550 -0.007 0.000 0.449 486 Y C 0.062 176.006 175.900 0.073 0.000 1.395 486 Y CA -0.299 57.816 58.100 0.024 0.000 1.864 486 Y CB 0.827 39.299 38.460 0.021 0.000 1.728 486 Y HN 0.632 nan 8.280 nan 0.000 0.686 487 D N -0.780 119.345 120.400 -0.459 0.000 3.171 487 D HA -0.027 4.609 4.640 -0.007 0.000 0.240 487 D C -0.516 175.683 176.300 -0.168 0.000 1.432 487 D CA -0.235 53.631 54.000 -0.222 0.000 0.892 487 D CB -1.071 39.631 40.800 -0.164 0.000 1.499 487 D HN 0.458 nan 8.370 nan 0.000 0.597 488 Y N 1.724 122.062 120.300 0.064 0.000 2.352 488 Y HA -0.088 4.458 4.550 -0.007 0.000 0.292 488 Y C 1.841 177.800 175.900 0.099 0.000 1.136 488 Y CA 2.030 60.255 58.100 0.208 0.000 1.227 488 Y CB 0.240 38.851 38.460 0.251 0.000 0.991 488 Y HN 0.248 nan 8.280 nan 0.000 0.545 489 S N -0.805 114.920 115.700 0.040 0.000 2.851 489 S HA 0.082 4.548 4.470 -0.007 0.000 0.227 489 S C 1.167 175.692 174.600 -0.125 0.000 0.958 489 S CA 0.382 58.548 58.200 -0.056 0.000 0.990 489 S CB -0.123 63.096 63.200 0.032 0.000 0.790 489 S HN 0.601 nan 8.310 nan 0.000 0.509 490 K N 0.225 120.526 120.400 -0.164 0.000 2.641 490 K HA 0.258 4.574 4.320 -0.007 0.000 0.222 490 K C 0.466 176.879 176.600 -0.311 0.000 1.474 490 K CA -0.227 55.920 56.287 -0.232 0.000 0.873 490 K CB -0.279 32.066 32.500 -0.258 0.000 1.817 490 K HN 0.232 nan 8.250 nan 0.000 0.419 491 Y N 2.593 122.682 120.300 -0.353 0.000 2.751 491 Y HA -0.072 4.474 4.550 -0.007 0.000 0.310 491 Y C 1.942 177.595 175.900 -0.410 0.000 1.176 491 Y CA 0.972 58.774 58.100 -0.497 0.000 1.360 491 Y CB -0.129 37.821 38.460 -0.852 0.000 0.999 491 Y HN 0.435 nan 8.280 nan 0.000 0.532 492 E N 1.442 121.479 120.200 -0.270 0.000 2.017 492 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 492 E C 0.281 176.787 176.600 -0.157 0.000 0.997 492 E CA 0.689 56.886 56.400 -0.339 0.000 0.804 492 E CB -0.000 29.390 29.700 -0.515 0.000 0.757 492 E HN 0.446 nan 8.360 nan 0.000 0.448 493 E N 1.059 121.170 120.200 -0.149 0.000 1.858 493 E HA 0.019 4.365 4.350 -0.007 0.000 0.267 493 E C -0.873 175.681 176.600 -0.077 0.000 1.215 493 E CA 0.191 56.536 56.400 -0.092 0.000 0.952 493 E CB 0.350 29.995 29.700 -0.091 0.000 1.058 493 E HN 0.157 nan 8.360 nan 0.000 0.407 494 E N 1.806 121.993 120.200 -0.021 0.000 2.488 494 E HA 0.037 4.383 4.350 -0.007 0.000 0.275 494 E C -1.648 175.015 176.600 0.106 0.000 1.124 494 E CA -0.058 56.361 56.400 0.032 0.000 0.584 494 E CB -0.464 29.250 29.700 0.022 0.000 1.175 494 E HN 0.221 nan 8.360 nan 0.000 0.410 495 S N 1.830 117.560 115.700 0.050 0.000 2.767 495 S HA 0.714 5.180 4.470 -0.007 0.000 0.300 495 S C -0.341 174.237 174.600 -0.036 0.000 1.123 495 S CA -0.770 57.434 58.200 0.006 0.000 0.992 495 S CB 0.923 64.101 63.200 -0.036 0.000 1.138 495 S HN 0.498 nan 8.310 nan 0.000 0.550 496 K N 0.000 120.294 120.400 -0.176 0.000 2.780 496 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 496 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 496 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543