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_H 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 0.000 176.301 176.117 0.306 0.000 1.063 7 I CA 0.000 61.440 61.300 0.234 0.000 1.566 7 I CB 0.000 38.170 38.000 0.284 0.000 1.214 8 c N 6.453 125.265 118.600 0.354 0.000 2.408 8 c HA 0.685 5.254 4.570 -0.001 0.000 0.321 8 c C -0.153 174.509 174.090 0.954 0.000 1.245 8 c CA -0.524 56.149 56.329 0.573 0.000 1.523 8 c CB 1.617 44.451 42.510 0.539 0.000 2.178 8 c HN 0.411 nan 8.230 nan 0.000 0.488 9 V N 3.717 124.120 119.914 0.815 0.000 2.439 9 V HA 0.894 5.014 4.120 -0.001 0.000 0.282 9 V C 0.681 176.749 176.094 -0.045 0.000 1.039 9 V CA 0.477 63.109 62.300 0.554 0.000 0.913 9 V CB 1.219 33.289 31.823 0.411 0.000 0.983 9 V HN 1.167 nan 8.190 nan 0.000 0.460 10 G N 3.490 111.686 108.800 -1.007 0.000 2.550 10 G HA2 0.664 4.623 3.960 -0.001 0.000 0.293 10 G HA3 0.664 4.623 3.960 -0.001 0.000 0.293 10 G C -1.919 172.249 174.900 -1.221 0.000 1.402 10 G CA -0.591 43.221 45.100 -2.148 0.000 0.784 10 G HN 0.739 nan 8.290 nan 0.000 0.482 11 Y N -1.664 118.116 120.300 -0.867 0.000 2.545 11 Y HA 0.773 5.322 4.550 -0.001 0.000 0.348 11 Y C -0.080 175.746 175.900 -0.124 0.000 1.002 11 Y CA -1.728 56.202 58.100 -0.284 0.000 1.039 11 Y CB 0.821 39.176 38.460 -0.175 0.000 1.271 11 Y HN 0.797 nan 8.280 nan 0.000 0.467 12 H N 1.499 120.663 119.070 0.157 0.000 3.016 12 H HA 0.511 5.066 4.556 -0.001 0.000 0.345 12 H C -0.447 174.965 175.328 0.140 0.000 1.066 12 H CA 0.913 57.040 56.048 0.133 0.000 1.390 12 H CB 0.373 30.250 29.762 0.191 0.000 1.344 12 H HN 1.116 nan 8.280 nan 0.000 0.605 13 S N 2.711 118.178 115.700 -0.388 0.000 2.627 13 S HA 0.691 5.160 4.470 -0.001 0.000 0.283 13 S C -0.518 173.705 174.600 -0.630 0.000 1.127 13 S CA -0.365 57.589 58.200 -0.411 0.000 0.863 13 S CB 1.476 64.593 63.200 -0.138 0.000 1.121 13 S HN 1.058 nan 8.310 nan 0.000 0.479 14 N N -0.383 118.084 118.700 -0.388 0.000 3.339 14 N HA 0.236 4.976 4.740 -0.001 0.000 0.275 14 N C -1.754 173.686 175.510 -0.117 0.000 1.514 14 N CA -0.779 52.148 53.050 -0.205 0.000 0.879 14 N CB 0.052 38.459 38.487 -0.133 0.000 1.557 14 N HN 0.278 nan 8.380 nan 0.000 0.524 15 N N -0.393 118.278 118.700 -0.048 0.000 2.878 15 N HA 0.052 4.791 4.740 -0.001 0.000 0.282 15 N C -0.708 174.776 175.510 -0.044 0.000 1.284 15 N CA 0.161 53.190 53.050 -0.036 0.000 1.053 15 N CB -0.328 38.155 38.487 -0.006 0.000 1.382 15 N HN 0.491 nan 8.380 nan 0.000 0.529 16 S N -0.170 115.477 115.700 -0.088 0.000 2.525 16 S HA 0.294 4.764 4.470 -0.001 0.000 0.278 16 S C 1.178 175.732 174.600 -0.077 0.000 1.234 16 S CA -0.530 57.614 58.200 -0.094 0.000 1.058 16 S CB 0.679 63.769 63.200 -0.183 0.000 0.983 16 S HN 0.427 nan 8.310 nan 0.000 0.495 17 T N 0.996 115.519 114.554 -0.052 0.000 3.044 17 T HA 0.326 4.676 4.350 -0.001 0.000 0.260 17 T C 0.152 174.829 174.700 -0.039 0.000 1.019 17 T CA -0.350 61.724 62.100 -0.042 0.000 0.921 17 T CB -0.075 68.777 68.868 -0.027 0.000 1.053 17 T HN 0.610 nan 8.240 nan 0.000 0.533 18 E N 1.768 121.942 120.200 -0.042 0.000 2.360 18 E HA 0.379 4.728 4.350 -0.001 0.000 0.269 18 E C -0.716 175.862 176.600 -0.037 0.000 1.022 18 E CA -0.205 56.177 56.400 -0.030 0.000 0.887 18 E CB 0.778 30.468 29.700 -0.016 0.000 0.990 18 E HN 0.127 nan 8.360 nan 0.000 0.426 19 K N 1.209 121.592 120.400 -0.028 0.000 2.207 19 K HA 0.371 4.691 4.320 -0.001 0.000 0.255 19 K C -0.727 175.857 176.600 -0.026 0.000 0.941 19 K CA -0.621 55.647 56.287 -0.032 0.000 0.825 19 K CB 1.803 34.285 32.500 -0.030 0.000 1.119 19 K HN 0.350 nan 8.250 nan 0.000 0.430 20 V N -1.731 118.165 119.914 -0.030 0.000 3.074 20 V HA 0.671 4.791 4.120 -0.001 0.000 0.314 20 V C -1.015 175.059 176.094 -0.033 0.000 1.117 20 V CA -0.882 61.402 62.300 -0.026 0.000 1.014 20 V CB 2.235 34.045 31.823 -0.020 0.000 1.057 20 V HN 0.568 nan 8.190 nan 0.000 0.438 21 D N 1.443 121.822 120.400 -0.035 0.000 2.198 21 D HA 0.764 5.403 4.640 -0.001 0.000 0.247 21 D C 0.235 176.511 176.300 -0.039 0.000 1.010 21 D CA 0.108 54.084 54.000 -0.039 0.000 0.880 21 D CB 2.074 42.847 40.800 -0.045 0.000 1.209 21 D HN 1.128 nan 8.370 nan 0.000 0.451 22 T N -2.055 112.475 114.554 -0.039 0.000 2.807 22 T HA 0.422 4.771 4.350 -0.001 0.000 0.277 22 T C 0.994 175.669 174.700 -0.042 0.000 1.006 22 T CA -0.714 61.363 62.100 -0.037 0.000 1.006 22 T CB 0.680 69.529 68.868 -0.031 0.000 1.274 22 T HN 0.249 nan 8.240 nan 0.000 0.569 23 I N -0.284 120.262 120.570 -0.040 0.000 2.500 23 I HA 0.158 4.327 4.170 -0.001 0.000 0.252 23 I C 1.759 177.853 176.117 -0.039 0.000 1.142 23 I CA 0.936 62.209 61.300 -0.044 0.000 1.451 23 I CB -0.066 37.908 38.000 -0.043 0.000 1.093 23 I HN 0.555 nan 8.210 nan 0.000 0.430 24 L N -0.505 120.696 121.223 -0.035 0.000 2.529 24 L HA 0.207 4.547 4.340 -0.001 0.000 0.223 24 L C 0.527 177.377 176.870 -0.034 0.000 1.113 24 L CA 0.153 54.972 54.840 -0.034 0.000 0.861 24 L CB 0.045 42.084 42.059 -0.034 0.000 1.012 24 L HN 0.172 nan 8.230 nan 0.000 0.461 25 E N 0.244 120.423 120.200 -0.035 0.000 2.381 25 E HA 0.314 4.664 4.350 -0.001 0.000 0.286 25 E C -1.019 175.559 176.600 -0.037 0.000 0.960 25 E CA -0.729 55.650 56.400 -0.036 0.000 0.793 25 E CB 1.710 31.387 29.700 -0.038 0.000 1.225 25 E HN -0.050 nan 8.360 nan 0.000 0.420 26 R N 2.333 122.812 120.500 -0.035 0.000 2.691 26 R HA 0.408 4.748 4.340 -0.001 0.000 0.259 26 R C 0.033 176.312 176.300 -0.035 0.000 1.048 26 R CA -0.910 55.169 56.100 -0.035 0.000 1.086 26 R CB 0.207 30.487 30.300 -0.033 0.000 1.166 26 R HN 0.678 nan 8.270 nan 0.000 0.526 27 N N -0.413 118.266 118.700 -0.034 0.000 2.707 27 N HA -0.156 4.583 4.740 -0.001 0.000 0.253 27 N C -0.707 174.780 175.510 -0.038 0.000 0.998 27 N CA 0.519 53.549 53.050 -0.034 0.000 0.751 27 N CB -1.121 37.348 38.487 -0.030 0.000 0.920 27 N HN 0.268 nan 8.380 nan 0.000 0.539 28 V N 1.027 120.915 119.914 -0.042 0.000 2.470 28 V HA 0.036 4.156 4.120 -0.001 0.000 0.276 28 V C 1.074 177.134 176.094 -0.057 0.000 1.040 28 V CA 0.000 62.270 62.300 -0.051 0.000 1.008 28 V CB 1.129 32.920 31.823 -0.054 0.000 0.990 28 V HN 0.219 nan 8.190 nan 0.000 0.477 29 T N 5.926 120.442 114.554 -0.064 0.000 2.870 29 T HA 0.429 4.778 4.350 -0.001 0.000 0.300 29 T C -0.071 174.570 174.700 -0.098 0.000 0.989 29 T CA -0.119 61.937 62.100 -0.074 0.000 1.139 29 T CB 0.931 69.755 68.868 -0.072 0.000 0.920 29 T HN 0.749 nan 8.240 nan 0.000 0.537 30 V N 0.597 120.447 119.914 -0.106 0.000 2.962 30 V HA 0.600 4.720 4.120 -0.001 0.000 0.313 30 V C 1.195 177.174 176.094 -0.192 0.000 1.099 30 V CA -0.586 61.632 62.300 -0.136 0.000 0.971 30 V CB 1.336 33.101 31.823 -0.097 0.000 1.028 30 V HN 0.850 nan 8.190 nan 0.000 0.430 31 T N -0.345 114.052 114.554 -0.261 0.000 2.788 31 T HA -0.006 4.343 4.350 -0.001 0.000 0.268 31 T C 0.489 174.624 174.700 -0.942 0.000 1.044 31 T CA 1.897 63.671 62.100 -0.544 0.000 1.139 31 T CB -0.625 68.022 68.868 -0.367 0.000 0.867 31 T HN 1.030 nan 8.240 nan 0.000 0.454 32 H N -0.484 118.624 119.070 0.064 0.000 3.086 32 H HA 0.738 5.294 4.556 -0.001 0.000 0.353 32 H C -0.332 175.042 175.328 0.076 0.000 1.134 32 H CA -0.465 55.636 56.048 0.089 0.000 1.248 32 H CB 1.442 31.294 29.762 0.150 0.000 1.878 32 H HN 0.435 nan 8.280 nan 0.000 0.527 33 A N 1.843 124.760 122.820 0.161 0.000 2.548 33 A HA 0.838 5.158 4.320 -0.001 0.000 0.262 33 A C -1.242 176.404 177.584 0.102 0.000 1.271 33 A CA -0.748 51.353 52.037 0.106 0.000 0.839 33 A CB 2.126 21.157 19.000 0.052 0.000 1.381 33 A HN 0.615 nan 8.150 nan 0.000 0.468 34 Q N -0.047 119.798 119.800 0.075 0.000 2.364 34 Q HA 0.353 4.692 4.340 -0.001 0.000 0.257 34 Q C -2.339 173.694 176.000 0.055 0.000 0.956 34 Q CA -0.523 55.321 55.803 0.068 0.000 0.924 34 Q CB 1.853 30.637 28.738 0.077 0.000 1.413 34 Q HN 0.676 nan 8.270 nan 0.000 0.418 35 D N 3.888 124.318 120.400 0.050 0.000 2.316 35 D HA 0.219 4.858 4.640 -0.001 0.000 0.245 35 D C 0.774 177.112 176.300 0.063 0.000 1.171 35 D CA -0.271 53.757 54.000 0.046 0.000 0.856 35 D CB 0.921 41.744 40.800 0.038 0.000 1.090 35 D HN 0.637 nan 8.370 nan 0.000 0.476 36 I N 1.096 121.715 120.570 0.081 0.000 3.956 36 I HA 0.277 4.447 4.170 -0.001 0.000 0.333 36 I C -0.057 176.164 176.117 0.173 0.000 1.302 36 I CA -0.303 61.076 61.300 0.131 0.000 1.122 36 I CB 0.238 38.350 38.000 0.187 0.000 1.013 36 I HN 0.121 nan 8.210 nan 0.000 0.405 37 L N 2.467 123.761 121.223 0.119 0.000 2.277 37 L HA 0.482 4.821 4.340 -0.001 0.000 0.284 37 L C 0.003 176.934 176.870 0.102 0.000 1.028 37 L CA -0.335 54.579 54.840 0.124 0.000 0.835 37 L CB 0.949 43.034 42.059 0.044 0.000 1.215 37 L HN 0.097 nan 8.230 nan 0.000 0.425 38 E N 3.758 124.036 120.200 0.130 0.000 2.376 38 E HA 0.103 4.452 4.350 -0.001 0.000 0.266 38 E C -0.048 176.629 176.600 0.129 0.000 1.009 38 E CA 0.748 57.217 56.400 0.115 0.000 0.902 38 E CB 0.858 30.632 29.700 0.123 0.000 0.972 38 E HN 0.606 nan 8.360 nan 0.000 0.439 39 K N 1.826 122.279 120.400 0.087 0.000 2.477 39 K HA 0.137 4.456 4.320 -0.001 0.000 0.208 39 K C -0.537 176.097 176.600 0.058 0.000 1.117 39 K CA 0.033 56.369 56.287 0.081 0.000 1.039 39 K CB 1.120 33.646 32.500 0.044 0.000 0.937 39 K HN 0.469 nan 8.250 nan 0.000 0.570 40 T N 0.644 115.218 114.554 0.033 0.000 2.876 40 T HA 0.344 4.693 4.350 -0.001 0.000 0.289 40 T C -1.569 173.122 174.700 -0.015 0.000 1.014 40 T CA -0.741 61.327 62.100 -0.053 0.000 0.986 40 T CB 0.795 69.621 68.868 -0.069 0.000 1.021 40 T HN 0.314 nan 8.240 nan 0.000 0.458 41 H N 2.372 121.445 119.070 0.004 0.000 2.679 41 H HA 0.574 5.129 4.556 -0.001 0.000 0.367 41 H C 1.158 176.475 175.328 -0.018 0.000 1.162 41 H CA -1.012 55.026 56.048 -0.017 0.000 1.181 41 H CB 0.695 30.442 29.762 -0.025 0.000 1.693 41 H HN 0.383 nan 8.280 nan 0.000 0.538 42 N N 1.457 120.251 118.700 0.156 0.000 2.089 42 N HA -0.245 4.494 4.740 -0.001 0.000 0.198 42 N C 1.486 177.075 175.510 0.132 0.000 1.017 42 N CA 3.011 56.117 53.050 0.093 0.000 0.880 42 N CB -0.513 38.004 38.487 0.050 0.000 1.042 42 N HN 1.101 nan 8.380 nan 0.000 0.446 43 G N -0.447 108.510 108.800 0.262 0.000 2.213 43 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.236 43 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.236 43 G C -0.122 174.819 174.900 0.068 0.000 0.991 43 G CA 0.718 45.943 45.100 0.209 0.000 0.629 43 G HN 0.694 nan 8.290 nan 0.000 0.517 44 K N -0.065 120.356 120.400 0.035 0.000 2.395 44 K HA 0.829 5.149 4.320 -0.001 0.000 0.247 44 K C -0.833 175.761 176.600 -0.009 0.000 0.973 44 K CA -1.259 55.032 56.287 0.006 0.000 0.828 44 K CB 2.127 34.633 32.500 0.011 0.000 1.272 44 K HN 0.073 nan 8.250 nan 0.000 0.439 45 L N 1.418 122.638 121.223 -0.005 0.000 2.292 45 L HA 0.412 4.752 4.340 -0.001 0.000 0.284 45 L C -0.495 176.407 176.870 0.053 0.000 1.065 45 L CA -0.087 54.766 54.840 0.022 0.000 0.806 45 L CB 1.093 43.174 42.059 0.037 0.000 1.175 45 L HN 0.770 nan 8.230 nan 0.000 0.431 46 c N 0.291 118.947 118.600 0.093 0.000 3.318 46 c HA 0.500 5.069 4.570 -0.001 0.000 0.329 46 c C -0.074 174.105 174.090 0.149 0.000 1.449 46 c CA -1.623 54.755 56.329 0.081 0.000 1.397 46 c CB 1.935 44.469 42.510 0.040 0.000 1.810 46 c HN 0.722 nan 8.230 nan 0.000 0.449 47 K N 0.320 120.779 120.400 0.097 0.000 2.336 47 K HA 0.384 4.703 4.320 -0.001 0.000 0.262 47 K C -0.917 175.767 176.600 0.141 0.000 0.992 47 K CA -0.074 56.283 56.287 0.117 0.000 0.927 47 K CB 0.247 32.784 32.500 0.061 0.000 0.956 47 K HN 0.462 nan 8.250 nan 0.000 0.495 48 L N 3.177 124.504 121.223 0.173 0.000 2.366 48 L HA 0.251 4.591 4.340 -0.001 0.000 0.266 48 L C -1.187 175.740 176.870 0.094 0.000 1.010 48 L CA -0.049 54.866 54.840 0.124 0.000 0.879 48 L CB 0.203 42.361 42.059 0.166 0.000 1.228 48 L HN 0.646 nan 8.230 nan 0.000 0.439 49 N N 3.389 122.125 118.700 0.059 0.000 2.815 49 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 49 N C 0.909 176.444 175.510 0.042 0.000 1.110 49 N CA 1.330 54.408 53.050 0.047 0.000 0.699 49 N CB -1.509 37.010 38.487 0.052 0.000 1.040 49 N HN 1.075 nan 8.380 nan 0.000 0.555 50 G N -1.033 107.792 108.800 0.042 0.000 2.550 50 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.233 50 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.233 50 G C 0.190 175.114 174.900 0.040 0.000 1.170 50 G CA 0.341 45.461 45.100 0.034 0.000 0.693 50 G HN 0.425 nan 8.290 nan 0.000 0.512 51 I N 3.682 124.281 120.570 0.049 0.000 2.662 51 I HA 0.212 4.381 4.170 -0.001 0.000 0.285 51 I C -1.603 174.551 176.117 0.063 0.000 1.161 51 I CA -1.704 59.627 61.300 0.052 0.000 1.415 51 I CB -0.036 37.998 38.000 0.056 0.000 1.385 51 I HN 0.052 nan 8.210 nan 0.000 0.552 52 P HA 0.339 nan 4.420 nan 0.000 0.275 52 P C -2.543 174.694 177.300 -0.104 0.000 1.266 52 P CA -1.135 61.951 63.100 -0.022 0.000 0.793 52 P CB 0.004 31.684 31.700 -0.032 0.000 1.074 53 P HA 0.306 nan 4.420 nan 0.000 0.301 53 P C -1.180 175.851 177.300 -0.448 0.000 1.309 53 P CA -0.419 62.272 63.100 -0.682 0.000 0.782 53 P CB 0.377 31.233 31.700 -1.407 0.000 1.282 54 L N 0.176 121.019 121.223 -0.633 0.000 2.277 54 L HA 0.331 4.670 4.340 -0.001 0.000 0.284 54 L C -0.114 176.373 176.870 -0.639 0.000 1.028 54 L CA -0.158 54.241 54.840 -0.735 0.000 0.835 54 L CB -0.364 40.874 42.059 -1.368 0.000 1.215 54 L HN 0.211 nan 8.230 nan 0.000 0.425 55 E N 5.041 124.958 120.200 -0.472 0.000 2.257 55 E HA 0.104 4.453 4.350 -0.001 0.000 0.278 55 E C 0.338 176.695 176.600 -0.406 0.000 1.049 55 E CA 0.023 56.200 56.400 -0.372 0.000 0.876 55 E CB 1.073 30.619 29.700 -0.257 0.000 1.035 55 E HN 0.747 nan 8.360 nan 0.000 0.419 56 L N 2.763 123.763 121.223 -0.372 0.000 2.616 56 L HA 0.145 4.484 4.340 -0.001 0.000 0.229 56 L C 1.352 178.092 176.870 -0.217 0.000 1.110 56 L CA 0.265 54.895 54.840 -0.350 0.000 0.884 56 L CB -0.222 41.624 42.059 -0.356 0.000 1.115 56 L HN 0.836 nan 8.230 nan 0.000 0.481 57 G N 2.351 111.042 108.800 -0.180 0.000 2.634 57 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.309 57 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.309 57 G C 0.182 175.022 174.900 -0.101 0.000 1.265 57 G CA 0.634 45.660 45.100 -0.123 0.000 0.998 57 G HN 0.538 nan 8.290 nan 0.000 0.551 58 D N 0.221 120.576 120.400 -0.075 0.000 2.434 58 D HA 0.357 4.996 4.640 -0.001 0.000 0.232 58 D C 0.698 176.969 176.300 -0.049 0.000 1.166 58 D CA -0.018 53.949 54.000 -0.056 0.000 0.830 58 D CB -0.546 40.230 40.800 -0.040 0.000 0.960 58 D HN 0.518 nan 8.370 nan 0.000 0.497 59 c N 0.371 118.931 118.600 -0.067 0.000 2.335 59 c HA 0.773 5.342 4.570 -0.001 0.000 0.363 59 c C 0.608 174.667 174.090 -0.051 0.000 1.198 59 c CA -0.561 55.740 56.329 -0.047 0.000 2.279 59 c CB 1.253 43.734 42.510 -0.047 0.000 2.334 59 c HN 0.507 nan 8.230 nan 0.000 0.559 60 S N 1.053 116.746 115.700 -0.011 0.000 2.607 60 S HA 0.520 4.990 4.470 -0.001 0.000 0.303 60 S C 0.878 175.502 174.600 0.041 0.000 1.086 60 S CA -0.636 57.565 58.200 0.002 0.000 0.995 60 S CB 0.623 63.841 63.200 0.030 0.000 1.084 60 S HN 0.615 nan 8.310 nan 0.000 0.507 61 I N 1.265 121.865 120.570 0.050 0.000 2.194 61 I HA -0.231 3.938 4.170 -0.001 0.000 0.246 61 I C 2.842 178.983 176.117 0.040 0.000 1.093 61 I CA 1.902 63.261 61.300 0.098 0.000 1.355 61 I CB -1.192 36.797 38.000 -0.019 0.000 1.046 61 I HN 0.891 nan 8.210 nan 0.000 0.413 62 A N 1.053 123.851 122.820 -0.037 0.000 1.877 62 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 62 A C 2.482 179.968 177.584 -0.164 0.000 1.186 62 A CA 1.937 53.827 52.037 -0.244 0.000 0.620 62 A CB -1.426 17.303 19.000 -0.452 0.000 0.822 62 A HN 0.445 nan 8.150 nan 0.000 0.443 63 G N -1.323 107.442 108.800 -0.059 0.000 2.469 63 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 63 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 63 G C 1.378 176.317 174.900 0.064 0.000 1.150 63 G CA 1.325 46.433 45.100 0.013 0.000 0.763 63 G HN 0.722 nan 8.290 nan 0.000 0.561 64 W N 1.335 122.564 121.300 -0.119 0.000 2.353 64 W HA 0.023 4.682 4.660 -0.001 0.000 0.319 64 W C 2.293 178.763 176.519 -0.081 0.000 1.207 64 W CA 1.369 58.647 57.345 -0.111 0.000 1.291 64 W CB -0.726 28.628 29.460 -0.177 0.000 1.159 64 W HN 0.133 nan 8.180 nan 0.000 0.478 65 L N 0.260 121.190 121.223 -0.488 0.000 2.141 65 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 65 L C 2.554 179.259 176.870 -0.275 0.000 1.094 65 L CA 0.983 55.408 54.840 -0.692 0.000 0.763 65 L CB -0.859 40.748 42.059 -0.753 0.000 0.908 65 L HN 0.070 nan 8.230 nan 0.000 0.437 66 L N -0.484 120.557 121.223 -0.304 0.000 2.179 66 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 66 L C 1.429 178.226 176.870 -0.120 0.000 1.096 66 L CA 0.935 55.530 54.840 -0.408 0.000 0.779 66 L CB -0.514 40.907 42.059 -1.063 0.000 0.922 66 L HN 0.528 nan 8.230 nan 0.000 0.443 67 G N 0.525 109.321 108.800 -0.007 0.000 2.141 67 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.195 67 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.195 67 G C 0.100 175.100 174.900 0.167 0.000 1.012 67 G CA 0.008 45.160 45.100 0.087 0.000 0.696 67 G HN 0.361 nan 8.290 nan 0.000 0.508 68 N N 0.741 119.601 118.700 0.267 0.000 2.131 68 N HA 0.022 4.761 4.740 -0.001 0.000 0.276 68 N C -0.454 175.083 175.510 0.045 0.000 1.295 68 N CA -0.265 52.887 53.050 0.169 0.000 0.818 68 N CB 0.844 39.432 38.487 0.169 0.000 1.049 68 N HN 0.149 nan 8.380 nan 0.000 0.484 69 P HA -0.100 nan 4.420 nan 0.000 0.222 69 P C 0.518 177.787 177.300 -0.053 0.000 1.142 69 P CA 1.086 64.161 63.100 -0.042 0.000 0.788 69 P CB 0.305 31.958 31.700 -0.078 0.000 0.767 70 E N -2.050 118.127 120.200 -0.038 0.000 2.435 70 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 70 E C 0.882 177.473 176.600 -0.016 0.000 1.029 70 E CA 0.443 56.818 56.400 -0.041 0.000 0.865 70 E CB -0.631 29.048 29.700 -0.034 0.000 0.833 70 E HN 0.174 nan 8.360 nan 0.000 0.510 71 c N 0.767 119.375 118.600 0.014 0.000 2.906 71 c HA 0.159 4.729 4.570 -0.001 0.000 0.274 71 c C 1.432 175.552 174.090 0.051 0.000 1.257 71 c CA -0.739 55.613 56.329 0.039 0.000 1.695 71 c CB -0.420 42.145 42.510 0.091 0.000 1.958 71 c HN 0.363 nan 8.230 nan 0.000 0.619 72 D N 2.349 122.766 120.400 0.028 0.000 2.126 72 D HA -0.134 4.506 4.640 -0.001 0.000 0.190 72 D C 1.544 177.863 176.300 0.032 0.000 1.001 72 D CA 1.166 55.185 54.000 0.031 0.000 0.841 72 D CB -0.279 40.525 40.800 0.007 0.000 0.949 72 D HN 0.530 nan 8.370 nan 0.000 0.446 73 R N 1.200 121.706 120.500 0.011 0.000 4.559 73 R HA 0.177 4.516 4.340 -0.001 0.000 0.177 73 R C -0.106 176.188 176.300 -0.010 0.000 1.875 73 R CA 0.110 56.212 56.100 0.004 0.000 1.509 73 R CB -0.850 29.447 30.300 -0.004 0.000 1.395 73 R HN 0.238 nan 8.270 nan 0.000 0.830 74 L N 1.091 122.318 121.223 0.006 0.000 2.362 74 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 74 L C -0.212 176.654 176.870 -0.006 0.000 1.002 74 L CA -0.885 53.937 54.840 -0.030 0.000 0.818 74 L CB 2.086 44.124 42.059 -0.035 0.000 1.298 74 L HN 0.262 nan 8.230 nan 0.000 0.420 75 L N 1.243 122.437 121.223 -0.048 0.000 2.280 75 L HA 0.681 5.020 4.340 -0.001 0.000 0.287 75 L C 0.469 177.324 176.870 -0.024 0.000 1.023 75 L CA -0.542 54.290 54.840 -0.014 0.000 0.819 75 L CB 0.917 42.962 42.059 -0.022 0.000 1.212 75 L HN 0.684 nan 8.230 nan 0.000 0.420 76 T N 0.990 115.590 114.554 0.077 0.000 3.254 76 T HA 0.456 4.806 4.350 -0.001 0.000 0.385 76 T C 0.079 174.924 174.700 0.241 0.000 1.528 76 T CA -0.320 61.874 62.100 0.157 0.000 1.212 76 T CB 0.274 69.359 68.868 0.360 0.000 1.145 76 T HN 1.521 nan 8.240 nan 0.000 0.631 77 V N 4.986 125.010 119.914 0.184 0.000 2.539 77 V HA 0.100 4.219 4.120 -0.001 0.000 0.294 77 V C -1.234 175.051 176.094 0.318 0.000 0.994 77 V CA -1.099 61.322 62.300 0.203 0.000 1.169 77 V CB 0.617 32.526 31.823 0.144 0.000 0.898 77 V HN 0.496 nan 8.190 nan 0.000 0.471 78 P HA -0.134 nan 4.420 nan 0.000 0.221 78 P C 0.149 177.508 177.300 0.100 0.000 1.141 78 P CA 1.253 64.520 63.100 0.279 0.000 0.794 78 P CB 0.201 32.090 31.700 0.316 0.000 0.764 79 E N -0.438 119.796 120.200 0.057 0.000 2.246 79 E HA 0.352 4.702 4.350 -0.001 0.000 0.266 79 E C -1.364 175.226 176.600 -0.016 0.000 0.880 79 E CA -1.051 55.269 56.400 -0.133 0.000 0.762 79 E CB 1.067 30.739 29.700 -0.047 0.000 1.180 79 E HN -0.044 nan 8.360 nan 0.000 0.416 80 W N 2.676 123.957 121.300 -0.033 0.000 2.975 80 W HA 0.515 5.174 4.660 -0.001 0.000 0.342 80 W C 0.399 176.883 176.519 -0.059 0.000 1.168 80 W CA -0.451 56.837 57.345 -0.094 0.000 1.141 80 W CB 0.426 29.771 29.460 -0.192 0.000 1.445 80 W HN 0.319 nan 8.180 nan 0.000 0.560 81 S N -0.110 115.721 115.700 0.219 0.000 2.506 81 S HA 0.265 4.735 4.470 -0.001 0.000 0.230 81 S C -0.003 174.809 174.600 0.354 0.000 1.066 81 S CA 0.742 59.077 58.200 0.224 0.000 0.940 81 S CB -0.599 62.747 63.200 0.243 0.000 0.818 81 S HN 0.794 nan 8.310 nan 0.000 0.518 82 Y N -0.696 119.699 120.300 0.158 0.000 2.644 82 Y HA 0.820 5.370 4.550 -0.001 0.000 0.338 82 Y C -1.320 174.532 175.900 -0.079 0.000 1.119 82 Y CA -1.851 56.287 58.100 0.064 0.000 1.060 82 Y CB 0.981 39.435 38.460 -0.011 0.000 1.294 82 Y HN -0.004 nan 8.280 nan 0.000 0.472 83 I N 2.962 123.455 120.570 -0.128 0.000 2.433 83 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 83 I C -0.850 175.122 176.117 -0.241 0.000 1.001 83 I CA -1.027 60.029 61.300 -0.405 0.000 1.119 83 I CB 1.998 39.716 38.000 -0.470 0.000 1.289 83 I HN 0.583 nan 8.210 nan 0.000 0.438 84 M N 6.095 125.500 119.600 -0.324 0.000 2.055 84 M HA 0.364 4.844 4.480 -0.001 0.000 0.347 84 M C -0.441 175.731 176.300 -0.214 0.000 1.123 84 M CA -0.089 55.096 55.300 -0.191 0.000 1.035 84 M CB 1.002 33.496 32.600 -0.178 0.000 1.484 84 M HN 0.478 nan 8.290 nan 0.000 0.428 85 E N 2.616 122.718 120.200 -0.163 0.000 2.222 85 E HA 0.367 4.717 4.350 -0.001 0.000 0.267 85 E C -0.986 175.551 176.600 -0.105 0.000 0.884 85 E CA -0.776 55.532 56.400 -0.153 0.000 0.764 85 E CB 1.846 31.454 29.700 -0.154 0.000 1.169 85 E HN 0.411 nan 8.360 nan 0.000 0.413 86 K N 1.703 122.048 120.400 -0.091 0.000 2.344 86 K HA -0.089 4.230 4.320 -0.001 0.000 0.260 86 K C 0.860 177.431 176.600 -0.048 0.000 0.988 86 K CA 0.295 56.544 56.287 -0.063 0.000 0.909 86 K CB 0.482 32.950 32.500 -0.053 0.000 0.968 86 K HN 0.448 nan 8.250 nan 0.000 0.505 87 E N 1.122 121.302 120.200 -0.034 0.000 2.031 87 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 87 E C -0.495 176.098 176.600 -0.012 0.000 0.994 87 E CA 1.627 58.015 56.400 -0.021 0.000 0.800 87 E CB 0.103 29.796 29.700 -0.012 0.000 0.752 87 E HN 0.509 nan 8.360 nan 0.000 0.447 88 N N 0.839 119.533 118.700 -0.010 0.000 2.746 88 N HA 0.293 5.032 4.740 -0.001 0.000 0.250 88 N C -2.715 172.791 175.510 -0.006 0.000 1.146 88 N CA -1.218 51.832 53.050 -0.001 0.000 0.828 88 N CB 1.641 40.131 38.487 0.005 0.000 1.158 88 N HN 0.011 nan 8.380 nan 0.000 0.519 89 P HA 0.129 nan 4.420 nan 0.000 0.267 89 P C 0.596 177.893 177.300 -0.005 0.000 1.200 89 P CA -0.157 62.934 63.100 -0.015 0.000 0.772 89 P CB 1.299 32.989 31.700 -0.016 0.000 0.855 90 R N 1.121 121.616 120.500 -0.008 0.000 2.075 90 R HA 0.001 4.341 4.340 -0.001 0.000 0.226 90 R C 0.181 176.483 176.300 0.004 0.000 1.114 90 R CA 0.989 57.087 56.100 -0.003 0.000 0.972 90 R CB -0.318 29.978 30.300 -0.007 0.000 0.869 90 R HN 0.550 nan 8.270 nan 0.000 0.437 91 N N 0.858 119.559 118.700 0.002 0.000 2.918 91 N HA 0.140 4.880 4.740 -0.001 0.000 0.247 91 N C -0.210 175.316 175.510 0.027 0.000 1.117 91 N CA -0.592 52.466 53.050 0.013 0.000 1.005 91 N CB 1.536 40.026 38.487 0.005 0.000 1.297 91 N HN 0.190 nan 8.380 nan 0.000 0.513 92 G N 0.649 109.470 108.800 0.035 0.000 3.365 92 G HA2 0.282 4.241 3.960 -0.001 0.000 0.185 92 G HA3 0.282 4.241 3.960 -0.001 0.000 0.185 92 G C -0.010 174.939 174.900 0.081 0.000 1.565 92 G CA -0.596 44.524 45.100 0.033 0.000 0.984 92 G HN 0.291 nan 8.290 nan 0.000 0.604 93 L N 2.264 123.535 121.223 0.081 0.000 2.600 93 L HA 0.086 4.425 4.340 -0.001 0.000 0.278 93 L C 1.959 178.981 176.870 0.253 0.000 1.139 93 L CA -0.776 54.197 54.840 0.221 0.000 0.933 93 L CB 0.326 42.499 42.059 0.190 0.000 1.266 93 L HN 0.677 nan 8.230 nan 0.000 0.471 94 c N 1.796 120.557 118.600 0.269 0.000 2.453 94 c HA -0.141 4.428 4.570 -0.001 0.000 0.277 94 c C 1.260 175.401 174.090 0.085 0.000 1.262 94 c CA -0.210 56.163 56.329 0.074 0.000 1.718 94 c CB -0.858 41.609 42.510 -0.072 0.000 2.031 94 c HN 0.640 nan 8.230 nan 0.000 0.480 95 Y N 3.963 124.279 120.300 0.027 0.000 2.359 95 Y HA 0.438 4.987 4.550 -0.001 0.000 0.334 95 Y C -2.221 173.815 175.900 0.227 0.000 1.058 95 Y CA -2.298 55.879 58.100 0.129 0.000 1.244 95 Y CB 0.346 38.891 38.460 0.142 0.000 1.187 95 Y HN 0.164 nan 8.280 nan 0.000 0.510 96 P HA 0.295 nan 4.420 nan 0.000 0.268 96 P C -0.124 177.337 177.300 0.268 0.000 1.208 96 P CA 0.607 63.767 63.100 0.100 0.000 0.777 96 P CB 0.918 32.586 31.700 -0.054 0.000 0.875 97 G N -0.075 108.845 108.800 0.200 0.000 2.441 97 G HA2 0.437 4.396 3.960 -0.001 0.000 0.222 97 G HA3 0.437 4.396 3.960 -0.001 0.000 0.222 97 G C -1.355 173.632 174.900 0.145 0.000 1.254 97 G CA 0.063 45.276 45.100 0.188 0.000 0.959 97 G HN 0.719 nan 8.290 nan 0.000 0.474 98 S N -1.358 114.426 115.700 0.140 0.000 2.618 98 S HA 0.820 5.290 4.470 -0.001 0.000 0.277 98 S C -1.814 172.881 174.600 0.158 0.000 1.138 98 S CA -0.699 57.576 58.200 0.124 0.000 0.844 98 S CB 2.538 65.790 63.200 0.087 0.000 1.127 98 S HN 1.476 nan 8.310 nan 0.000 0.474 99 F N 1.857 121.797 119.950 -0.017 0.000 2.507 99 F HA 0.539 5.066 4.527 -0.001 0.000 0.328 99 F C -0.621 175.218 175.800 0.066 0.000 1.136 99 F CA -0.957 57.023 58.000 -0.033 0.000 0.930 99 F CB 1.654 40.447 39.000 -0.346 0.000 1.166 99 F HN 0.627 nan 8.300 nan 0.000 0.436 100 N N 4.712 123.628 118.700 0.360 0.000 2.514 100 N HA 0.131 4.870 4.740 -0.001 0.000 0.277 100 N C -0.561 175.264 175.510 0.524 0.000 1.126 100 N CA 0.276 53.510 53.050 0.307 0.000 0.978 100 N CB 0.651 39.184 38.487 0.077 0.000 1.106 100 N HN 0.590 nan 8.380 nan 0.000 0.461 101 D N 1.077 121.711 120.400 0.391 0.000 2.689 101 D HA -0.254 4.385 4.640 -0.001 0.000 0.237 101 D C 0.711 177.361 176.300 0.584 0.000 1.148 101 D CA 0.483 54.750 54.000 0.444 0.000 0.656 101 D CB -0.859 40.184 40.800 0.405 0.000 1.050 101 D HN 0.579 nan 8.370 nan 0.000 0.426 102 Y N 0.761 121.204 120.300 0.238 0.000 2.181 102 Y HA -0.172 4.378 4.550 -0.001 0.000 0.288 102 Y C 2.017 177.836 175.900 -0.136 0.000 1.146 102 Y CA 2.154 60.216 58.100 -0.063 0.000 1.164 102 Y CB 0.066 38.456 38.460 -0.117 0.000 0.982 102 Y HN 0.032 nan 8.280 nan 0.000 0.515 103 E N 0.174 120.309 120.200 -0.108 0.000 2.051 103 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 103 E C 2.117 178.633 176.600 -0.140 0.000 0.991 103 E CA 1.464 57.721 56.400 -0.238 0.000 0.799 103 E CB -0.309 29.298 29.700 -0.155 0.000 0.748 103 E HN 0.374 nan 8.360 nan 0.000 0.449 104 E N 0.069 120.286 120.200 0.028 0.000 2.209 104 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 104 E C 1.998 178.664 176.600 0.109 0.000 0.993 104 E CA 0.619 57.101 56.400 0.137 0.000 0.819 104 E CB -0.103 29.767 29.700 0.284 0.000 0.745 104 E HN 0.172 nan 8.360 nan 0.000 0.477 105 L N 1.037 122.198 121.223 -0.103 0.000 2.127 105 L HA -0.050 4.289 4.340 -0.001 0.000 0.203 105 L C 2.065 178.676 176.870 -0.431 0.000 1.080 105 L CA 1.610 56.093 54.840 -0.596 0.000 0.768 105 L CB -0.199 41.192 42.059 -1.114 0.000 0.924 105 L HN -0.154 nan 8.230 nan 0.000 0.444 106 K N -1.099 119.040 120.400 -0.435 0.000 2.020 106 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 106 K C 2.307 178.779 176.600 -0.214 0.000 1.050 106 K CA 1.851 57.902 56.287 -0.392 0.000 0.929 106 K CB -0.466 31.733 32.500 -0.501 0.000 0.714 106 K HN 0.496 nan 8.250 nan 0.000 0.443 107 H N 0.630 119.562 119.070 -0.229 0.000 2.290 107 H HA -0.169 4.387 4.556 -0.001 0.000 0.298 107 H C 2.202 177.478 175.328 -0.087 0.000 1.087 107 H CA 1.921 57.885 56.048 -0.140 0.000 1.291 107 H CB -0.150 29.541 29.762 -0.118 0.000 1.369 107 H HN 0.110 nan 8.280 nan 0.000 0.492 108 L N 2.327 123.527 121.223 -0.039 0.000 2.021 108 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 108 L C 2.165 178.967 176.870 -0.114 0.000 1.074 108 L CA 2.052 56.859 54.840 -0.055 0.000 0.760 108 L CB -0.842 41.218 42.059 0.002 0.000 0.889 108 L HN 0.491 nan 8.230 nan 0.000 0.433 109 I N -3.311 117.176 120.570 -0.138 0.000 3.780 109 I HA 0.134 4.303 4.170 -0.001 0.000 0.312 109 I C 1.674 177.789 176.117 -0.004 0.000 1.377 109 I CA 0.054 61.312 61.300 -0.071 0.000 1.224 109 I CB -0.537 37.400 38.000 -0.105 0.000 1.110 109 I HN 0.062 nan 8.210 nan 0.000 0.418 110 S N 1.603 117.252 115.700 -0.084 0.000 2.351 110 S HA -0.109 4.361 4.470 -0.001 0.000 0.220 110 S C 1.076 175.746 174.600 0.116 0.000 1.035 110 S CA 1.778 59.953 58.200 -0.041 0.000 1.031 110 S CB -0.088 63.012 63.200 -0.167 0.000 0.928 110 S HN 0.846 nan 8.310 nan 0.000 0.433 111 S N 0.149 115.863 115.700 0.022 0.000 2.536 111 S HA 0.741 5.211 4.470 -0.001 0.000 0.287 111 S C -0.646 173.819 174.600 -0.225 0.000 1.101 111 S CA -0.805 57.366 58.200 -0.048 0.000 0.950 111 S CB 2.064 65.242 63.200 -0.037 0.000 1.056 111 S HN 0.430 nan 8.310 nan 0.000 0.481 112 V N -1.920 117.662 119.914 -0.554 0.000 3.130 112 V HA 0.986 5.106 4.120 -0.001 0.000 0.310 112 V C -0.426 175.418 176.094 -0.417 0.000 1.158 112 V CA -0.231 61.756 62.300 -0.521 0.000 1.029 112 V CB 1.508 32.843 31.823 -0.812 0.000 1.057 112 V HN 1.361 nan 8.190 nan 0.000 0.436 113 T N 1.767 116.202 114.554 -0.198 0.000 3.834 113 T HA 0.286 4.635 4.350 -0.001 0.000 0.201 113 T C -0.704 174.038 174.700 0.070 0.000 0.626 113 T CA -0.023 62.033 62.100 -0.073 0.000 1.298 113 T CB -0.840 67.977 68.868 -0.086 0.000 1.064 113 T HN 1.672 nan 8.240 nan 0.000 0.564 114 H N 1.066 120.097 119.070 -0.064 0.000 3.247 114 H HA 0.845 5.400 4.556 -0.001 0.000 0.262 114 H C -1.619 173.722 175.328 0.021 0.000 1.646 114 H CA -1.824 54.184 56.048 -0.068 0.000 1.600 114 H CB 0.777 30.524 29.762 -0.025 0.000 1.635 114 H HN 0.330 nan 8.280 nan 0.000 0.915 115 F N 0.519 120.135 119.950 -0.556 0.000 2.941 115 F HA 0.301 4.828 4.527 -0.001 0.000 0.359 115 F C -1.128 174.530 175.800 -0.236 0.000 1.231 115 F CA -0.372 57.392 58.000 -0.394 0.000 1.089 115 F CB 1.188 40.061 39.000 -0.212 0.000 1.407 115 F HN 0.767 nan 8.300 nan 0.000 0.538 116 E N 5.861 125.695 120.200 -0.610 0.000 2.256 116 E HA 0.286 4.636 4.350 -0.001 0.000 0.268 116 E C -1.565 174.856 176.600 -0.299 0.000 0.877 116 E CA -0.943 55.291 56.400 -0.275 0.000 0.757 116 E CB 1.812 31.441 29.700 -0.118 0.000 1.183 116 E HN 0.615 nan 8.360 nan 0.000 0.418 117 K N 3.279 123.557 120.400 -0.202 0.000 2.276 117 K HA 0.328 4.647 4.320 -0.001 0.000 0.283 117 K C -0.688 175.811 176.600 -0.168 0.000 1.044 117 K CA -0.552 55.526 56.287 -0.348 0.000 0.944 117 K CB 1.091 33.359 32.500 -0.388 0.000 1.012 117 K HN 0.353 nan 8.250 nan 0.000 0.472 118 V N 0.955 120.768 119.914 -0.167 0.000 2.789 118 V HA 0.449 4.569 4.120 -0.001 0.000 0.311 118 V C -0.862 175.199 176.094 -0.055 0.000 1.073 118 V CA -1.094 61.178 62.300 -0.047 0.000 0.921 118 V CB 1.661 33.445 31.823 -0.064 0.000 1.009 118 V HN 0.800 nan 8.190 nan 0.000 0.426 119 K N 3.354 123.703 120.400 -0.085 0.000 2.383 119 K HA 0.399 4.718 4.320 -0.001 0.000 0.286 119 K C 0.719 177.170 176.600 -0.247 0.000 1.051 119 K CA 0.253 56.306 56.287 -0.390 0.000 0.974 119 K CB 0.807 33.082 32.500 -0.375 0.000 0.968 119 K HN 0.902 nan 8.250 nan 0.000 0.475 120 I N 1.760 122.147 120.570 -0.304 0.000 4.032 120 I HA 0.141 4.311 4.170 -0.001 0.000 0.313 120 I C -0.061 176.030 176.117 -0.044 0.000 1.272 120 I CA -0.121 61.044 61.300 -0.225 0.000 1.307 120 I CB 0.458 38.049 38.000 -0.682 0.000 1.155 120 I HN 0.325 nan 8.210 nan 0.000 0.431 121 L N 3.436 124.595 121.223 -0.105 0.000 2.502 121 L HA 0.549 4.889 4.340 -0.001 0.000 0.249 121 L C -2.559 174.236 176.870 -0.124 0.000 1.446 121 L CA -1.606 53.190 54.840 -0.072 0.000 0.887 121 L CB 0.778 42.877 42.059 0.068 0.000 1.126 121 L HN -0.121 nan 8.230 nan 0.000 0.509 122 P HA -0.117 nan 4.420 nan 0.000 0.261 122 P C 0.729 177.978 177.300 -0.084 0.000 1.158 122 P CA 0.488 63.498 63.100 -0.149 0.000 0.758 122 P CB 0.786 32.408 31.700 -0.130 0.000 0.763 123 K N 2.975 123.383 120.400 0.012 0.000 2.103 123 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 123 K C 0.835 177.539 176.600 0.172 0.000 1.048 123 K CA 2.086 58.468 56.287 0.158 0.000 0.930 123 K CB -0.159 32.426 32.500 0.142 0.000 0.716 123 K HN 0.545 nan 8.250 nan 0.000 0.444 124 D N -1.046 119.390 120.400 0.060 0.000 2.328 124 D HA -0.068 4.571 4.640 -0.001 0.000 0.226 124 D C 1.261 177.557 176.300 -0.007 0.000 1.066 124 D CA 0.163 54.193 54.000 0.051 0.000 0.861 124 D CB 0.037 40.854 40.800 0.029 0.000 0.912 124 D HN 0.068 nan 8.370 nan 0.000 0.521 125 R N -0.402 120.026 120.500 -0.120 0.000 2.334 125 R HA 0.167 4.506 4.340 -0.001 0.000 0.220 125 R C -0.307 175.815 176.300 -0.297 0.000 0.917 125 R CA -0.283 55.674 56.100 -0.238 0.000 1.073 125 R CB -0.013 30.077 30.300 -0.350 0.000 1.056 125 R HN 0.173 nan 8.270 nan 0.000 0.506 126 W N 0.717 122.025 121.300 0.014 0.000 1.919 126 W HA 0.135 4.794 4.660 -0.001 0.000 0.347 126 W C 1.357 177.902 176.519 0.043 0.000 0.698 126 W CA -0.460 56.910 57.345 0.042 0.000 2.240 126 W CB 0.611 30.085 29.460 0.023 0.000 2.021 126 W HN 0.064 nan 8.180 nan 0.000 0.527 127 T N -3.085 111.564 114.554 0.159 0.000 2.803 127 T HA -0.281 4.068 4.350 -0.001 0.000 0.269 127 T C 1.378 176.096 174.700 0.029 0.000 1.052 127 T CA 1.251 63.395 62.100 0.073 0.000 1.136 127 T CB 0.030 68.910 68.868 0.020 0.000 0.864 127 T HN 0.354 nan 8.240 nan 0.000 0.467 128 Q N 0.362 120.173 119.800 0.017 0.000 2.444 128 Q HA 0.137 4.476 4.340 -0.001 0.000 0.206 128 Q C -0.255 175.434 176.000 -0.518 0.000 0.948 128 Q CA 0.403 56.075 55.803 -0.217 0.000 0.946 128 Q CB 0.080 28.658 28.738 -0.265 0.000 1.027 128 Q HN 0.767 nan 8.270 nan 0.000 0.513 129 H N -1.819 117.211 119.070 -0.066 0.000 2.946 129 H HA 0.281 4.837 4.556 -0.001 0.000 0.365 129 H C -0.763 174.499 175.328 -0.110 0.000 1.197 129 H CA -0.742 55.197 56.048 -0.181 0.000 1.131 129 H CB 1.517 31.075 29.762 -0.340 0.000 1.849 129 H HN -0.187 nan 8.280 nan 0.000 0.555 130 T N 1.537 116.081 114.554 -0.017 0.000 2.794 130 T HA 0.263 4.612 4.350 -0.001 0.000 0.296 130 T C 0.423 175.084 174.700 -0.064 0.000 0.949 130 T CA -0.423 61.644 62.100 -0.055 0.000 1.101 130 T CB 0.187 68.987 68.868 -0.113 0.000 0.905 130 T HN 0.737 nan 8.240 nan 0.000 0.516 131 T N -1.075 113.463 114.554 -0.027 0.000 3.416 131 T HA 0.354 4.703 4.350 -0.001 0.000 0.245 131 T C 0.987 175.681 174.700 -0.010 0.000 1.081 131 T CA -0.522 61.573 62.100 -0.009 0.000 1.190 131 T CB -0.287 68.635 68.868 0.090 0.000 1.068 131 T HN 0.656 nan 8.240 nan 0.000 0.580 132 T N -3.417 111.087 114.554 -0.082 0.000 3.080 132 T HA 0.380 4.730 4.350 -0.001 0.000 0.280 132 T C 1.215 175.833 174.700 -0.137 0.000 0.926 132 T CA 0.195 62.255 62.100 -0.067 0.000 0.883 132 T CB -0.238 68.596 68.868 -0.057 0.000 1.194 132 T HN 0.574 nan 8.240 nan 0.000 0.541 133 G N 0.644 109.262 108.800 -0.304 0.000 2.272 133 G HA2 0.480 4.439 3.960 -0.001 0.000 0.247 133 G HA3 0.480 4.439 3.960 -0.001 0.000 0.247 133 G C 0.392 175.132 174.900 -0.267 0.000 1.272 133 G CA 0.133 44.923 45.100 -0.517 0.000 0.921 133 G HN 0.636 nan 8.290 nan 0.000 0.495 134 G N -0.176 108.561 108.800 -0.105 0.000 3.212 134 G HA2 0.739 4.699 3.960 -0.001 0.000 0.188 134 G HA3 0.739 4.699 3.960 -0.001 0.000 0.188 134 G C -0.627 174.447 174.900 0.290 0.000 1.254 134 G CA 0.122 45.330 45.100 0.181 0.000 0.957 134 G HN 1.229 nan 8.290 nan 0.000 0.596 135 S N -2.741 113.140 115.700 0.302 0.000 2.597 135 S HA 0.273 4.742 4.470 -0.001 0.000 0.274 135 S C 0.220 174.930 174.600 0.185 0.000 1.132 135 S CA -0.348 58.032 58.200 0.301 0.000 0.835 135 S CB 1.508 65.047 63.200 0.564 0.000 1.092 135 S HN 0.377 nan 8.310 nan 0.000 0.457 136 Q N 1.540 121.420 119.800 0.133 0.000 2.170 136 Q HA 0.087 4.427 4.340 -0.001 0.000 0.203 136 Q C 2.053 178.088 176.000 0.058 0.000 0.976 136 Q CA 2.211 58.060 55.803 0.076 0.000 0.858 136 Q CB -0.717 28.052 28.738 0.053 0.000 0.907 136 Q HN 0.860 nan 8.270 nan 0.000 0.433 137 G N -0.739 108.103 108.800 0.071 0.000 2.469 137 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 137 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 137 G C 0.735 175.642 174.900 0.012 0.000 1.150 137 G CA 1.161 46.273 45.100 0.019 0.000 0.763 137 G HN 0.450 nan 8.290 nan 0.000 0.561 138 c N 1.790 120.412 118.600 0.037 0.000 2.361 138 c HA 0.759 5.329 4.570 -0.001 0.000 0.336 138 c C 1.273 175.356 174.090 -0.011 0.000 1.406 138 c CA -1.175 55.126 56.329 -0.048 0.000 1.763 138 c CB -1.496 40.922 42.510 -0.154 0.000 2.761 138 c HN 0.604 nan 8.230 nan 0.000 0.566 139 A N 0.688 123.508 122.820 0.001 0.000 2.477 139 A HA 0.457 4.777 4.320 -0.001 0.000 0.246 139 A C 0.943 178.502 177.584 -0.042 0.000 1.078 139 A CA 0.337 52.377 52.037 0.005 0.000 0.770 139 A CB 0.464 19.474 19.000 0.016 0.000 1.011 139 A HN 0.367 nan 8.150 nan 0.000 0.494 140 V N 1.332 121.222 119.914 -0.041 0.000 2.693 140 V HA 0.134 4.254 4.120 -0.001 0.000 0.223 140 V C 0.628 176.612 176.094 -0.183 0.000 1.131 140 V CA 0.873 63.081 62.300 -0.153 0.000 1.177 140 V CB -0.467 31.293 31.823 -0.106 0.000 0.852 140 V HN 0.802 nan 8.190 nan 0.000 0.507 141 F N 0.802 120.767 119.950 0.025 0.000 2.850 141 F HA 0.406 4.932 4.527 -0.001 0.000 0.329 141 F C -0.621 175.189 175.800 0.018 0.000 1.182 141 F CA -1.294 56.718 58.000 0.020 0.000 1.270 141 F CB -0.001 39.011 39.000 0.020 0.000 0.979 141 F HN 0.237 nan 8.300 nan 0.000 0.506 142 D N 0.146 120.661 120.400 0.191 0.000 2.432 142 D HA 0.226 4.866 4.640 -0.001 0.000 0.265 142 D C -0.431 175.919 176.300 0.085 0.000 1.160 142 D CA -0.208 53.861 54.000 0.115 0.000 0.911 142 D CB 0.289 41.135 40.800 0.077 0.000 1.052 142 D HN 0.174 nan 8.370 nan 0.000 0.508 143 N N 1.442 120.195 118.700 0.088 0.000 2.472 143 N HA 0.418 5.157 4.740 -0.001 0.000 0.289 143 N C -2.577 172.971 175.510 0.064 0.000 1.156 143 N CA -1.982 51.110 53.050 0.071 0.000 0.940 143 N CB 1.318 39.850 38.487 0.075 0.000 1.200 143 N HN -0.060 nan 8.380 nan 0.000 0.511 144 P HA -0.032 nan 4.420 nan 0.000 0.258 144 P C -0.689 176.668 177.300 0.095 0.000 1.172 144 P CA 0.744 63.891 63.100 0.078 0.000 0.762 144 P CB 0.612 32.346 31.700 0.056 0.000 0.764 145 S N 2.780 118.556 115.700 0.126 0.000 2.911 145 S HA 0.832 5.301 4.470 -0.001 0.000 0.319 145 S C -1.620 173.140 174.600 0.267 0.000 1.154 145 S CA -0.414 57.877 58.200 0.151 0.000 0.857 145 S CB 0.613 63.861 63.200 0.081 0.000 1.279 145 S HN 0.218 nan 8.310 nan 0.000 0.593 146 F N 0.051 119.996 119.950 -0.009 0.000 2.779 146 F HA 0.590 5.117 4.527 -0.001 0.000 0.316 146 F C -1.689 174.049 175.800 -0.103 0.000 1.164 146 F CA -1.497 56.456 58.000 -0.078 0.000 0.924 146 F CB 0.688 39.752 39.000 0.107 0.000 1.348 146 F HN 0.553 nan 8.300 nan 0.000 0.467 147 F N 4.350 123.968 119.950 -0.554 0.000 2.571 147 F HA 0.167 4.693 4.527 -0.001 0.000 0.390 147 F C 1.647 177.414 175.800 -0.056 0.000 1.043 147 F CA -0.020 57.774 58.000 -0.343 0.000 1.164 147 F CB 0.105 38.784 39.000 -0.535 0.000 1.049 147 F HN 0.253 nan 8.300 nan 0.000 0.552 148 R N 1.944 122.533 120.500 0.148 0.000 2.154 148 R HA -0.199 4.141 4.340 -0.001 0.000 0.248 148 R C 1.069 177.475 176.300 0.176 0.000 1.155 148 R CA 1.165 57.351 56.100 0.142 0.000 0.979 148 R CB -0.409 29.933 30.300 0.071 0.000 0.869 148 R HN 0.555 nan 8.270 nan 0.000 0.452 149 N N -0.463 118.330 118.700 0.155 0.000 2.336 149 N HA 0.065 4.805 4.740 -0.001 0.000 0.189 149 N C 0.145 175.819 175.510 0.273 0.000 1.113 149 N CA 0.434 53.606 53.050 0.203 0.000 0.858 149 N CB 0.354 38.895 38.487 0.089 0.000 0.970 149 N HN 0.080 nan 8.380 nan 0.000 0.471 150 M N 0.220 119.985 119.600 0.275 0.000 2.664 150 M HA 0.428 4.907 4.480 -0.001 0.000 0.314 150 M C -0.453 176.116 176.300 0.448 0.000 1.200 150 M CA -0.942 54.553 55.300 0.326 0.000 0.916 150 M CB 2.045 34.835 32.600 0.316 0.000 1.717 150 M HN -0.429 nan 8.290 nan 0.000 0.470 151 V N 1.526 121.648 119.914 0.347 0.000 2.409 151 V HA 0.265 4.385 4.120 -0.001 0.000 0.290 151 V C -1.231 174.944 176.094 0.134 0.000 1.017 151 V CA -0.667 61.779 62.300 0.245 0.000 0.841 151 V CB 1.925 33.847 31.823 0.166 0.000 1.003 151 V HN 0.849 nan 8.190 nan 0.000 0.426 152 W N 7.159 128.340 121.300 -0.199 0.000 2.497 152 W HA 0.437 5.096 4.660 -0.001 0.000 0.354 152 W C -0.408 175.938 176.519 -0.287 0.000 1.111 152 W CA -1.409 55.695 57.345 -0.401 0.000 1.510 152 W CB 0.410 29.337 29.460 -0.887 0.000 1.466 152 W HN 0.430 nan 8.180 nan 0.000 0.409 153 L N 7.307 128.603 121.223 0.122 0.000 2.361 153 L HA 0.181 4.521 4.340 -0.001 0.000 0.278 153 L C 0.981 177.991 176.870 0.233 0.000 1.113 153 L CA 0.267 55.079 54.840 -0.046 0.000 0.849 153 L CB 0.051 41.887 42.059 -0.373 0.000 1.155 153 L HN 0.259 nan 8.230 nan 0.000 0.452 154 T N -0.014 114.562 114.554 0.037 0.000 2.926 154 T HA 0.392 4.742 4.350 -0.001 0.000 0.289 154 T C -0.333 174.428 174.700 0.102 0.000 1.054 154 T CA -1.231 60.904 62.100 0.059 0.000 1.015 154 T CB 1.886 70.563 68.868 -0.319 0.000 1.167 154 T HN 0.555 nan 8.240 nan 0.000 0.526 155 K N 0.696 121.217 120.400 0.202 0.000 2.436 155 K HA 0.177 4.496 4.320 -0.001 0.000 0.275 155 K C -0.284 176.294 176.600 -0.036 0.000 0.999 155 K CA -0.575 55.798 56.287 0.144 0.000 0.980 155 K CB 0.551 33.153 32.500 0.170 0.000 0.919 155 K HN 0.705 nan 8.250 nan 0.000 0.484 156 K N 2.649 122.992 120.400 -0.096 0.000 2.253 156 K HA 0.213 4.533 4.320 -0.001 0.000 0.277 156 K C 0.663 177.216 176.600 -0.078 0.000 1.053 156 K CA 0.361 56.585 56.287 -0.105 0.000 0.892 156 K CB 0.706 33.117 32.500 -0.150 0.000 1.102 156 K HN 0.876 nan 8.250 nan 0.000 0.469 157 G N 2.888 111.648 108.800 -0.066 0.000 3.729 157 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.327 157 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.327 157 G C 0.337 175.212 174.900 -0.042 0.000 1.293 157 G CA 0.530 45.599 45.100 -0.052 0.000 1.011 157 G HN 0.613 nan 8.290 nan 0.000 0.673 158 S N 1.114 116.795 115.700 -0.031 0.000 2.828 158 S HA 0.399 4.868 4.470 -0.001 0.000 0.240 158 S C -0.485 174.118 174.600 0.005 0.000 0.912 158 S CA -0.057 58.136 58.200 -0.013 0.000 1.100 158 S CB -0.095 63.097 63.200 -0.013 0.000 1.271 158 S HN 0.703 nan 8.310 nan 0.000 0.476 159 N N 0.700 119.400 118.700 -0.002 0.000 2.480 159 N HA 0.258 4.998 4.740 -0.001 0.000 0.289 159 N C -1.909 173.614 175.510 0.022 0.000 1.073 159 N CA -0.200 52.857 53.050 0.012 0.000 0.885 159 N CB 1.262 39.732 38.487 -0.029 0.000 1.421 159 N HN 0.298 nan 8.380 nan 0.000 0.503 160 Y N 5.078 125.385 120.300 0.011 0.000 2.804 160 Y HA 0.372 4.922 4.550 -0.001 0.000 0.330 160 Y C -2.138 173.816 175.900 0.090 0.000 1.092 160 Y CA -1.600 56.552 58.100 0.087 0.000 1.315 160 Y CB 0.576 39.121 38.460 0.143 0.000 1.188 160 Y HN 0.464 nan 8.280 nan 0.000 0.512 161 P HA -0.021 nan 4.420 nan 0.000 0.272 161 P C -0.533 176.954 177.300 0.311 0.000 1.240 161 P CA -0.278 62.874 63.100 0.088 0.000 0.791 161 P CB 0.773 32.405 31.700 -0.112 0.000 0.978 162 V N 1.084 121.135 119.914 0.229 0.000 2.539 162 V HA 0.053 4.172 4.120 -0.001 0.000 0.300 162 V C 0.844 177.107 176.094 0.282 0.000 1.019 162 V CA 0.583 63.019 62.300 0.226 0.000 1.160 162 V CB -0.800 31.127 31.823 0.173 0.000 0.901 162 V HN 0.664 nan 8.190 nan 0.000 0.481 163 A N 7.447 130.394 122.820 0.211 0.000 2.320 163 A HA 0.594 4.914 4.320 -0.001 0.000 0.287 163 A C 0.140 177.878 177.584 0.256 0.000 1.181 163 A CA -0.431 51.682 52.037 0.127 0.000 0.831 163 A CB 0.295 19.103 19.000 -0.320 0.000 1.102 163 A HN 0.816 nan 8.150 nan 0.000 0.513 164 K N 1.659 122.315 120.400 0.426 0.000 2.507 164 K HA 0.602 4.922 4.320 -0.001 0.000 0.251 164 K C -0.365 176.437 176.600 0.337 0.000 0.943 164 K CA -0.417 56.071 56.287 0.336 0.000 0.794 164 K CB 2.614 35.234 32.500 0.200 0.000 1.188 164 K HN 0.891 nan 8.250 nan 0.000 0.428 165 G N 0.422 109.439 108.800 0.361 0.000 2.660 165 G HA2 0.653 4.612 3.960 -0.001 0.000 0.294 165 G HA3 0.653 4.612 3.960 -0.001 0.000 0.294 165 G C -1.264 173.779 174.900 0.240 0.000 1.369 165 G CA -0.620 44.615 45.100 0.225 0.000 0.912 165 G HN 0.526 nan 8.290 nan 0.000 0.479 166 S N -0.806 114.987 115.700 0.155 0.000 2.552 166 S HA 0.720 5.189 4.470 -0.001 0.000 0.272 166 S C -1.786 172.919 174.600 0.174 0.000 1.150 166 S CA -0.879 57.406 58.200 0.142 0.000 0.849 166 S CB 1.819 65.054 63.200 0.059 0.000 1.113 166 S HN 1.630 nan 8.310 nan 0.000 0.458 167 Y N 1.843 122.161 120.300 0.029 0.000 2.433 167 Y HA 0.621 5.170 4.550 -0.001 0.000 0.337 167 Y C -1.363 174.549 175.900 0.020 0.000 1.026 167 Y CA -0.595 57.521 58.100 0.026 0.000 1.037 167 Y CB 1.690 40.181 38.460 0.051 0.000 1.245 167 Y HN 0.902 nan 8.280 nan 0.000 0.443 168 N N 4.285 122.608 118.700 -0.628 0.000 2.419 168 N HA 0.119 4.859 4.740 -0.001 0.000 0.277 168 N C -1.175 173.911 175.510 -0.706 0.000 1.006 168 N CA -0.302 52.495 53.050 -0.422 0.000 0.923 168 N CB 0.964 39.322 38.487 -0.214 0.000 1.140 168 N HN 0.817 nan 8.380 nan 0.000 0.488 169 N N 1.997 120.575 118.700 -0.204 0.000 2.605 169 N HA -0.011 4.729 4.740 -0.001 0.000 0.282 169 N C 0.351 175.780 175.510 -0.136 0.000 1.206 169 N CA 0.058 53.099 53.050 -0.014 0.000 1.074 169 N CB -0.044 38.494 38.487 0.086 0.000 1.434 169 N HN 0.486 nan 8.380 nan 0.000 0.506 170 T N -1.908 112.577 114.554 -0.115 0.000 3.206 170 T HA 0.031 4.380 4.350 -0.001 0.000 0.253 170 T C 1.373 176.027 174.700 -0.078 0.000 1.042 170 T CA 0.046 62.161 62.100 0.026 0.000 0.931 170 T CB -0.341 68.630 68.868 0.170 0.000 1.029 170 T HN 0.280 nan 8.240 nan 0.000 0.564 171 S N 0.253 115.879 115.700 -0.124 0.000 2.527 171 S HA 0.404 4.873 4.470 -0.001 0.000 0.222 171 S C 2.107 176.628 174.600 -0.130 0.000 0.985 171 S CA 0.418 58.587 58.200 -0.051 0.000 0.921 171 S CB -0.569 62.648 63.200 0.028 0.000 0.772 171 S HN 1.116 nan 8.310 nan 0.000 0.529 172 G N 0.005 108.596 108.800 -0.349 0.000 2.241 172 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 172 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 172 G C -0.091 174.674 174.900 -0.224 0.000 0.998 172 G CA 0.307 45.224 45.100 -0.305 0.000 0.621 172 G HN 0.709 nan 8.290 nan 0.000 0.519 173 E N 0.176 120.276 120.200 -0.165 0.000 2.367 173 E HA 0.623 4.972 4.350 -0.001 0.000 0.273 173 E C 0.177 176.725 176.600 -0.087 0.000 0.903 173 E CA -0.642 55.700 56.400 -0.096 0.000 0.764 173 E CB 0.923 30.613 29.700 -0.016 0.000 1.252 173 E HN 0.358 nan 8.360 nan 0.000 0.446 174 Q N 1.479 121.250 119.800 -0.049 0.000 2.354 174 Q HA 0.081 4.421 4.340 -0.001 0.000 0.310 174 Q C -0.393 175.618 176.000 0.018 0.000 1.104 174 Q CA 0.848 56.647 55.803 -0.006 0.000 0.968 174 Q CB 0.539 29.297 28.738 0.033 0.000 1.251 174 Q HN 0.486 nan 8.270 nan 0.000 0.411 175 M N 2.807 122.440 119.600 0.055 0.000 2.326 175 M HA 0.358 4.837 4.480 -0.001 0.000 0.306 175 M C -1.776 174.613 176.300 0.149 0.000 1.054 175 M CA -1.083 54.256 55.300 0.066 0.000 0.922 175 M CB 1.241 33.863 32.600 0.037 0.000 1.632 175 M HN 0.581 nan 8.290 nan 0.000 0.436 176 L N 6.713 128.048 121.223 0.186 0.000 2.281 176 L HA 0.604 4.944 4.340 -0.001 0.000 0.285 176 L C -1.572 175.501 176.870 0.339 0.000 1.074 176 L CA 0.246 55.257 54.840 0.284 0.000 0.817 176 L CB 0.500 42.707 42.059 0.247 0.000 1.168 176 L HN 0.665 nan 8.230 nan 0.000 0.434 177 I N 6.372 127.175 120.570 0.389 0.000 2.498 177 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 177 I C -0.663 175.770 176.117 0.526 0.000 1.032 177 I CA -0.535 61.016 61.300 0.419 0.000 1.073 177 I CB 1.888 40.117 38.000 0.382 0.000 1.251 177 I HN 0.507 nan 8.210 nan 0.000 0.426 178 I N 4.932 125.776 120.570 0.455 0.000 2.530 178 I HA 0.494 4.664 4.170 -0.001 0.000 0.297 178 I C -1.063 175.309 176.117 0.425 0.000 1.011 178 I CA -0.542 60.957 61.300 0.332 0.000 1.107 178 I CB 1.754 39.849 38.000 0.157 0.000 1.285 178 I HN 0.666 nan 8.210 nan 0.000 0.436 179 W N 3.912 125.326 121.300 0.190 0.000 3.029 179 W HA 0.886 5.545 4.660 -0.001 0.000 0.339 179 W C -0.816 175.722 176.519 0.031 0.000 1.198 179 W CA -1.009 56.397 57.345 0.102 0.000 1.148 179 W CB 0.835 30.381 29.460 0.144 0.000 1.451 179 W HN 0.548 nan 8.180 nan 0.000 0.564 180 G N 0.275 109.129 108.800 0.089 0.000 2.537 180 G HA2 0.698 4.657 3.960 -0.001 0.000 0.308 180 G HA3 0.698 4.657 3.960 -0.001 0.000 0.308 180 G C -2.212 172.530 174.900 -0.265 0.000 1.237 180 G CA -1.164 43.691 45.100 -0.408 0.000 0.968 180 G HN 0.689 nan 8.290 nan 0.000 0.481 181 V N 0.781 120.423 119.914 -0.454 0.000 2.569 181 V HA 0.280 4.399 4.120 -0.001 0.000 0.301 181 V C -0.868 174.848 176.094 -0.629 0.000 1.044 181 V CA -0.788 61.261 62.300 -0.418 0.000 0.874 181 V CB 1.459 33.096 31.823 -0.311 0.000 1.002 181 V HN 0.977 nan 8.190 nan 0.000 0.424 182 H N 4.607 123.309 119.070 -0.613 0.000 2.580 182 H HA 0.472 5.027 4.556 -0.001 0.000 0.322 182 H C -0.498 174.553 175.328 -0.462 0.000 1.082 182 H CA -0.162 55.593 56.048 -0.488 0.000 1.383 182 H CB 0.679 30.281 29.762 -0.268 0.000 1.450 182 H HN 0.675 nan 8.280 nan 0.000 0.505 183 H N 6.702 125.410 119.070 -0.604 0.000 2.673 183 H HA 0.231 4.786 4.556 -0.001 0.000 0.293 183 H C -2.463 172.603 175.328 -0.436 0.000 1.065 183 H CA -2.135 53.690 56.048 -0.373 0.000 1.236 183 H CB 0.984 30.631 29.762 -0.191 0.000 1.389 183 H HN 0.647 nan 8.280 nan 0.000 0.481 184 P HA 0.132 nan 4.420 nan 0.000 0.276 184 P C 0.542 177.904 177.300 0.105 0.000 1.261 184 P CA -0.421 62.745 63.100 0.109 0.000 0.800 184 P CB 1.363 33.250 31.700 0.311 0.000 1.066 185 N N -0.318 118.461 118.700 0.131 0.000 2.216 185 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 185 N C -0.048 175.505 175.510 0.071 0.000 1.017 185 N CA 1.257 54.360 53.050 0.090 0.000 0.861 185 N CB -0.205 38.336 38.487 0.091 0.000 0.986 185 N HN 0.615 nan 8.380 nan 0.000 0.428 186 D N -2.132 118.317 120.400 0.081 0.000 2.664 186 D HA 0.216 4.855 4.640 -0.001 0.000 0.292 186 D C 0.103 176.445 176.300 0.069 0.000 1.214 186 D CA -0.668 53.370 54.000 0.062 0.000 0.932 186 D CB 0.620 41.450 40.800 0.050 0.000 1.420 186 D HN -0.301 nan 8.370 nan 0.000 0.471 187 E N -0.384 119.848 120.200 0.053 0.000 2.153 187 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 187 E C 1.852 178.483 176.600 0.052 0.000 0.988 187 E CA 2.043 58.474 56.400 0.053 0.000 0.811 187 E CB -0.383 29.341 29.700 0.039 0.000 0.746 187 E HN 0.717 nan 8.360 nan 0.000 0.466 188 T N -0.950 113.630 114.554 0.043 0.000 2.851 188 T HA -0.110 4.239 4.350 -0.001 0.000 0.262 188 T C 1.876 176.594 174.700 0.028 0.000 1.043 188 T CA 1.309 63.426 62.100 0.030 0.000 1.140 188 T CB -0.005 68.876 68.868 0.021 0.000 0.872 188 T HN 0.144 nan 8.240 nan 0.000 0.446 189 E N 0.332 120.561 120.200 0.048 0.000 2.130 189 E HA -0.306 4.043 4.350 -0.001 0.000 0.196 189 E C 2.343 178.974 176.600 0.052 0.000 0.998 189 E CA 1.603 58.035 56.400 0.053 0.000 0.806 189 E CB -0.212 29.558 29.700 0.116 0.000 0.738 189 E HN 0.626 nan 8.360 nan 0.000 0.459 190 Q N 0.857 120.720 119.800 0.106 0.000 2.061 190 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 190 Q C 2.046 178.099 176.000 0.089 0.000 0.984 190 Q CA 1.989 57.891 55.803 0.165 0.000 0.846 190 Q CB -0.063 28.765 28.738 0.150 0.000 0.902 190 Q HN 0.211 nan 8.270 nan 0.000 0.421 191 R N -0.926 119.598 120.500 0.041 0.000 2.062 191 R HA -0.029 4.311 4.340 -0.001 0.000 0.229 191 R C 2.399 178.676 176.300 -0.037 0.000 1.128 191 R CA 1.641 57.749 56.100 0.014 0.000 0.960 191 R CB -0.617 29.693 30.300 0.016 0.000 0.855 191 R HN 0.308 nan 8.270 nan 0.000 0.432 192 T N 1.747 116.267 114.554 -0.057 0.000 2.714 192 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 192 T C 1.824 176.412 174.700 -0.187 0.000 1.036 192 T CA 1.340 63.381 62.100 -0.098 0.000 1.148 192 T CB -0.100 68.714 68.868 -0.090 0.000 0.856 192 T HN 0.156 nan 8.240 nan 0.000 0.462 193 L N -1.710 119.325 121.223 -0.313 0.000 2.269 193 L HA 0.163 4.502 4.340 -0.001 0.000 0.200 193 L C 1.341 177.840 176.870 -0.617 0.000 1.069 193 L CA 0.832 55.281 54.840 -0.652 0.000 0.804 193 L CB 0.099 41.474 42.059 -1.140 0.000 0.987 193 L HN 0.263 nan 8.230 nan 0.000 0.468 194 Y N -1.493 118.788 120.300 -0.032 0.000 2.641 194 Y HA 0.251 4.801 4.550 -0.001 0.000 0.248 194 Y C 1.285 177.148 175.900 -0.062 0.000 1.170 194 Y CA -0.342 57.689 58.100 -0.116 0.000 1.201 194 Y CB 0.304 38.528 38.460 -0.394 0.000 1.232 194 Y HN 0.077 nan 8.280 nan 0.000 0.537 195 Q N 1.314 121.154 119.800 0.067 0.000 1.914 195 Q HA -0.309 4.030 4.340 -0.001 0.000 0.217 195 Q C -0.485 175.547 176.000 0.053 0.000 2.819 195 Q CA 2.223 58.062 55.803 0.061 0.000 0.438 195 Q CB -1.483 27.312 28.738 0.096 0.000 0.787 195 Q HN 0.633 nan 8.270 nan 0.000 0.466 196 N N 1.281 120.011 118.700 0.050 0.000 2.488 196 N HA 0.434 5.173 4.740 -0.001 0.000 0.274 196 N C -0.249 175.275 175.510 0.024 0.000 1.111 196 N CA 0.236 53.307 53.050 0.035 0.000 0.974 196 N CB 1.086 39.595 38.487 0.037 0.000 1.089 196 N HN 0.301 nan 8.380 nan 0.000 0.465 197 V N 0.598 120.532 119.914 0.034 0.000 3.264 197 V HA 0.477 4.597 4.120 -0.001 0.000 0.304 197 V C 1.555 177.667 176.094 0.031 0.000 1.086 197 V CA 0.269 62.590 62.300 0.035 0.000 1.090 197 V CB 0.517 32.364 31.823 0.040 0.000 1.112 197 V HN 1.030 nan 8.190 nan 0.000 0.472 198 G N 1.453 110.273 108.800 0.033 0.000 2.198 198 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.260 198 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.260 198 G C 0.319 175.255 174.900 0.060 0.000 1.025 198 G CA 0.251 45.380 45.100 0.049 0.000 0.769 198 G HN 1.458 nan 8.290 nan 0.000 0.507 199 A N -0.498 122.318 122.820 -0.007 0.000 2.366 199 A HA 0.796 5.115 4.320 -0.001 0.000 0.250 199 A C 0.037 177.611 177.584 -0.016 0.000 1.099 199 A CA 0.610 52.587 52.037 -0.099 0.000 0.794 199 A CB 0.444 19.283 19.000 -0.269 0.000 1.056 199 A HN 1.899 nan 8.150 nan 0.000 0.499 200 Y N -2.837 117.404 120.300 -0.099 0.000 2.597 200 Y HA 0.672 5.221 4.550 -0.001 0.000 0.340 200 Y C -1.181 174.670 175.900 -0.081 0.000 1.097 200 Y CA -1.446 56.612 58.100 -0.070 0.000 1.037 200 Y CB 1.109 39.550 38.460 -0.032 0.000 1.305 200 Y HN 0.388 nan 8.280 nan 0.000 0.463 201 V N 2.830 122.825 119.914 0.135 0.000 2.444 201 V HA 0.611 4.730 4.120 -0.001 0.000 0.294 201 V C -0.804 175.410 176.094 0.201 0.000 1.022 201 V CA -0.421 61.934 62.300 0.092 0.000 0.850 201 V CB 1.515 33.347 31.823 0.014 0.000 0.992 201 V HN 0.911 nan 8.190 nan 0.000 0.426 202 S N 4.402 120.226 115.700 0.206 0.000 2.659 202 S HA 0.805 5.274 4.470 -0.001 0.000 0.312 202 S C -0.906 173.655 174.600 -0.065 0.000 1.114 202 S CA -0.635 57.619 58.200 0.090 0.000 1.063 202 S CB 1.560 64.824 63.200 0.108 0.000 0.996 202 S HN 0.374 nan 8.310 nan 0.000 0.478 203 V N 2.364 122.135 119.914 -0.237 0.000 2.732 203 V HA 0.950 5.069 4.120 -0.001 0.000 0.310 203 V C 0.730 176.608 176.094 -0.360 0.000 1.053 203 V CA -0.291 61.689 62.300 -0.534 0.000 0.957 203 V CB 1.751 32.917 31.823 -1.094 0.000 1.018 203 V HN 1.195 nan 8.190 nan 0.000 0.452 204 G N 1.083 109.652 108.800 -0.385 0.000 2.753 204 G HA2 0.680 4.640 3.960 -0.001 0.000 0.295 204 G HA3 0.680 4.640 3.960 -0.001 0.000 0.295 204 G C -0.691 174.092 174.900 -0.194 0.000 1.437 204 G CA 0.196 45.164 45.100 -0.219 0.000 1.094 204 G HN 0.956 nan 8.290 nan 0.000 0.540 205 T N -2.035 112.448 114.554 -0.119 0.000 2.591 205 T HA 0.561 4.910 4.350 -0.001 0.000 0.274 205 T C 1.381 176.061 174.700 -0.034 0.000 0.945 205 T CA 0.282 62.341 62.100 -0.069 0.000 1.087 205 T CB 1.105 69.947 68.868 -0.043 0.000 1.416 205 T HN 0.322 nan 8.240 nan 0.000 0.514 206 S N 0.500 116.194 115.700 -0.009 0.000 2.481 206 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 206 S C 1.835 176.436 174.600 0.002 0.000 0.996 206 S CA 1.382 59.584 58.200 0.002 0.000 0.942 206 S CB -0.606 62.605 63.200 0.019 0.000 0.768 206 S HN 0.982 nan 8.310 nan 0.000 0.520 207 T N -1.680 112.876 114.554 0.002 0.000 2.964 207 T HA 0.355 4.704 4.350 -0.001 0.000 0.250 207 T C 0.184 174.883 174.700 -0.002 0.000 0.982 207 T CA -0.370 61.733 62.100 0.005 0.000 0.959 207 T CB -0.253 68.625 68.868 0.017 0.000 1.141 207 T HN 0.158 nan 8.240 nan 0.000 0.494 208 L N 2.749 123.967 121.223 -0.010 0.000 2.312 208 L HA 0.763 5.102 4.340 -0.001 0.000 0.281 208 L C -1.007 175.843 176.870 -0.033 0.000 1.070 208 L CA -0.430 54.403 54.840 -0.011 0.000 0.805 208 L CB 1.288 43.346 42.059 -0.002 0.000 1.174 208 L HN 0.358 nan 8.230 nan 0.000 0.434 209 N N 3.585 122.274 118.700 -0.018 0.000 2.519 209 N HA 0.476 5.215 4.740 -0.001 0.000 0.291 209 N C -1.776 173.731 175.510 -0.005 0.000 1.107 209 N CA -0.616 52.417 53.050 -0.029 0.000 0.904 209 N CB 0.934 39.406 38.487 -0.025 0.000 1.500 209 N HN 0.653 nan 8.380 nan 0.000 0.510 210 K N 2.517 122.912 120.400 -0.008 0.000 2.550 210 K HA 0.443 4.762 4.320 -0.001 0.000 0.252 210 K C -1.701 174.918 176.600 0.031 0.000 0.943 210 K CA -0.701 55.608 56.287 0.038 0.000 0.806 210 K CB 1.477 34.050 32.500 0.120 0.000 1.289 210 K HN 0.543 nan 8.250 nan 0.000 0.435 211 R N 2.174 122.697 120.500 0.038 0.000 2.480 211 R HA 0.428 4.767 4.340 -0.001 0.000 0.306 211 R C -1.357 174.991 176.300 0.081 0.000 0.958 211 R CA -0.379 55.749 56.100 0.047 0.000 0.861 211 R CB 1.932 32.219 30.300 -0.022 0.000 1.171 211 R HN 0.559 nan 8.270 nan 0.000 0.445 212 S N 4.300 120.072 115.700 0.120 0.000 2.501 212 S HA 0.546 5.015 4.470 -0.001 0.000 0.301 212 S C -0.861 173.803 174.600 0.106 0.000 1.096 212 S CA -0.663 57.605 58.200 0.113 0.000 1.063 212 S CB 1.138 64.416 63.200 0.129 0.000 1.042 212 S HN 0.431 nan 8.310 nan 0.000 0.494 213 L N 3.393 124.672 121.223 0.093 0.000 2.329 213 L HA 0.489 4.829 4.340 -0.001 0.000 0.279 213 L C -2.470 174.460 176.870 0.099 0.000 1.014 213 L CA -2.438 52.450 54.840 0.080 0.000 0.814 213 L CB 1.290 43.391 42.059 0.070 0.000 1.257 213 L HN 0.351 nan 8.230 nan 0.000 0.424 214 P HA 0.054 nan 4.420 nan 0.000 0.263 214 P C -1.021 176.401 177.300 0.203 0.000 1.195 214 P CA 0.067 63.264 63.100 0.161 0.000 0.762 214 P CB 0.367 32.086 31.700 0.032 0.000 0.799 215 E N 3.178 123.532 120.200 0.256 0.000 2.115 215 E HA 0.342 4.691 4.350 -0.001 0.000 0.282 215 E C -0.129 176.448 176.600 -0.040 0.000 0.987 215 E CA -0.386 55.996 56.400 -0.031 0.000 0.797 215 E CB 0.766 30.330 29.700 -0.226 0.000 1.086 215 E HN 0.397 nan 8.360 nan 0.000 0.397 216 I N 2.369 122.943 120.570 0.007 0.000 2.460 216 I HA 0.689 4.858 4.170 -0.001 0.000 0.298 216 I C -0.122 175.994 176.117 -0.001 0.000 0.989 216 I CA -0.603 60.710 61.300 0.022 0.000 1.173 216 I CB 1.692 39.722 38.000 0.050 0.000 1.338 216 I HN 0.530 nan 8.210 nan 0.000 0.456 217 A N 2.908 125.730 122.820 0.003 0.000 2.599 217 A HA 0.571 4.890 4.320 -0.001 0.000 0.294 217 A C -0.755 176.836 177.584 0.011 0.000 1.055 217 A CA -0.612 51.425 52.037 -0.000 0.000 0.683 217 A CB 1.225 20.213 19.000 -0.019 0.000 1.278 217 A HN 0.557 nan 8.150 nan 0.000 0.412 218 T N 2.684 117.245 114.554 0.012 0.000 2.738 218 T HA 0.464 4.813 4.350 -0.001 0.000 0.293 218 T C 0.197 174.904 174.700 0.012 0.000 0.913 218 T CA 0.126 62.236 62.100 0.017 0.000 1.103 218 T CB -0.322 68.556 68.868 0.016 0.000 0.880 218 T HN 0.590 nan 8.240 nan 0.000 0.526 219 R N 2.952 123.462 120.500 0.016 0.000 2.854 219 R HA 0.620 4.960 4.340 -0.001 0.000 0.271 219 R C -2.585 173.722 176.300 0.013 0.000 0.996 219 R CA -2.131 53.976 56.100 0.012 0.000 0.961 219 R CB 0.213 30.520 30.300 0.013 0.000 1.182 219 R HN 0.335 nan 8.270 nan 0.000 0.479 220 P HA 0.062 nan 4.420 nan 0.000 0.275 220 P C -0.930 176.372 177.300 0.004 0.000 1.270 220 P CA -0.468 62.636 63.100 0.007 0.000 0.791 220 P CB 0.467 32.170 31.700 0.005 0.000 1.089 221 E N -0.438 119.762 120.200 0.000 0.000 2.146 221 E HA 0.367 4.717 4.350 -0.001 0.000 0.282 221 E C -1.078 175.512 176.600 -0.016 0.000 0.989 221 E CA -0.598 55.797 56.400 -0.008 0.000 0.799 221 E CB 1.050 30.748 29.700 -0.004 0.000 1.088 221 E HN 0.033 nan 8.360 nan 0.000 0.397 222 V N 4.409 124.304 119.914 -0.033 0.000 2.350 222 V HA 0.120 4.240 4.120 -0.001 0.000 0.285 222 V C -0.279 175.778 176.094 -0.062 0.000 1.014 222 V CA -0.893 61.386 62.300 -0.035 0.000 0.831 222 V CB 1.021 32.827 31.823 -0.028 0.000 1.000 222 V HN 0.782 nan 8.190 nan 0.000 0.433 223 N N 3.765 122.441 118.700 -0.041 0.000 2.740 223 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 223 N C 1.152 176.631 175.510 -0.051 0.000 1.062 223 N CA 1.503 54.526 53.050 -0.045 0.000 0.704 223 N CB -1.202 37.248 38.487 -0.061 0.000 0.968 223 N HN 1.486 nan 8.380 nan 0.000 0.547 224 G N -1.831 106.949 108.800 -0.033 0.000 2.212 224 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 224 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 224 G C -0.262 174.619 174.900 -0.031 0.000 1.002 224 G CA 0.760 45.847 45.100 -0.020 0.000 0.729 224 G HN 0.464 nan 8.290 nan 0.000 0.517 225 Q N -1.092 118.662 119.800 -0.076 0.000 2.342 225 Q HA 0.633 4.972 4.340 -0.001 0.000 0.267 225 Q C 1.029 176.995 176.000 -0.056 0.000 1.038 225 Q CA -0.006 55.735 55.803 -0.103 0.000 0.832 225 Q CB 1.587 30.113 28.738 -0.353 0.000 1.323 225 Q HN 0.344 nan 8.270 nan 0.000 0.448 226 G N 0.891 109.700 108.800 0.014 0.000 2.850 226 G HA2 0.171 4.130 3.960 -0.001 0.000 0.211 226 G HA3 0.171 4.130 3.960 -0.001 0.000 0.211 226 G C 0.606 175.551 174.900 0.075 0.000 1.124 226 G CA 0.352 45.474 45.100 0.038 0.000 0.769 226 G HN 0.590 nan 8.290 nan 0.000 0.535 227 G N -0.051 108.840 108.800 0.152 0.000 2.651 227 G HA2 0.508 4.467 3.960 -0.001 0.000 0.260 227 G HA3 0.508 4.467 3.960 -0.001 0.000 0.260 227 G C -0.489 174.558 174.900 0.245 0.000 1.216 227 G CA -0.429 44.823 45.100 0.252 0.000 0.913 227 G HN 0.149 nan 8.290 nan 0.000 0.535 228 R N -0.335 120.301 120.500 0.227 0.000 2.584 228 R HA 0.303 4.643 4.340 -0.001 0.000 0.276 228 R C -0.851 175.545 176.300 0.159 0.000 1.046 228 R CA -0.636 55.617 56.100 0.254 0.000 0.906 228 R CB 1.999 32.388 30.300 0.149 0.000 1.215 228 R HN 0.517 nan 8.270 nan 0.000 0.449 229 M N 1.941 121.640 119.600 0.165 0.000 2.072 229 M HA 0.300 4.780 4.480 -0.001 0.000 0.331 229 M C 0.050 176.129 176.300 -0.368 0.000 1.004 229 M CA -0.440 54.707 55.300 -0.255 0.000 0.952 229 M CB 1.981 34.344 32.600 -0.393 0.000 1.511 229 M HN 0.421 nan 8.290 nan 0.000 0.422 230 E N 4.321 124.288 120.200 -0.388 0.000 2.044 230 E HA 0.364 4.713 4.350 -0.001 0.000 0.282 230 E C -1.560 174.725 176.600 -0.524 0.000 1.031 230 E CA -0.351 55.894 56.400 -0.257 0.000 0.824 230 E CB 0.693 30.407 29.700 0.023 0.000 1.076 230 E HN 0.425 nan 8.360 nan 0.000 0.395 231 F N 2.175 121.885 119.950 -0.400 0.000 2.379 231 F HA 0.375 4.902 4.527 -0.001 0.000 0.332 231 F C 0.591 175.913 175.800 -0.798 0.000 1.096 231 F CA -0.332 57.250 58.000 -0.697 0.000 1.105 231 F CB 1.859 40.254 39.000 -1.008 0.000 1.189 231 F HN 0.291 nan 8.300 nan 0.000 0.515 232 S N 1.537 116.778 115.700 -0.764 0.000 2.661 232 S HA 0.610 5.080 4.470 -0.001 0.000 0.285 232 S C -1.631 172.460 174.600 -0.848 0.000 1.138 232 S CA -0.811 56.906 58.200 -0.805 0.000 0.855 232 S CB 2.350 64.954 63.200 -0.995 0.000 1.136 232 S HN 0.716 nan 8.310 nan 0.000 0.484 233 W N -0.155 120.756 121.300 -0.648 0.000 3.075 233 W HA 0.785 5.444 4.660 -0.001 0.000 0.334 233 W C -1.390 175.137 176.519 0.014 0.000 1.243 233 W CA -0.660 56.536 57.345 -0.249 0.000 1.170 233 W CB 0.847 30.340 29.460 0.057 0.000 1.452 233 W HN 0.698 nan 8.180 nan 0.000 0.572 234 T N 1.085 115.882 114.554 0.405 0.000 2.792 234 T HA 0.531 4.881 4.350 -0.001 0.000 0.303 234 T C -1.723 173.225 174.700 0.414 0.000 1.310 234 T CA -0.574 61.675 62.100 0.248 0.000 1.007 234 T CB 1.641 70.688 68.868 0.298 0.000 1.335 234 T HN 0.345 nan 8.240 nan 0.000 0.504 235 I N 3.486 124.232 120.570 0.293 0.000 2.336 235 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 235 I C -0.450 175.772 176.117 0.176 0.000 0.991 235 I CA -0.785 60.674 61.300 0.264 0.000 1.227 235 I CB 1.300 39.445 38.000 0.242 0.000 1.366 235 I HN 0.488 nan 8.210 nan 0.000 0.466 236 L N 6.986 128.304 121.223 0.160 0.000 2.268 236 L HA 0.343 4.682 4.340 -0.001 0.000 0.289 236 L C 0.183 177.101 176.870 0.080 0.000 1.064 236 L CA 0.047 54.959 54.840 0.120 0.000 0.824 236 L CB 0.136 42.280 42.059 0.143 0.000 1.202 236 L HN 0.430 nan 8.230 nan 0.000 0.433 237 D N 3.568 124.005 120.400 0.062 0.000 2.362 237 D HA 0.097 4.737 4.640 -0.001 0.000 0.238 237 D C 0.284 176.570 176.300 -0.024 0.000 1.212 237 D CA 0.020 54.037 54.000 0.029 0.000 0.902 237 D CB 0.805 41.632 40.800 0.044 0.000 1.180 237 D HN 0.467 nan 8.370 nan 0.000 0.445 238 I N 1.907 122.409 120.570 -0.113 0.000 2.618 238 I HA -0.104 4.066 4.170 -0.001 0.000 0.284 238 I C 0.526 176.512 176.117 -0.220 0.000 1.146 238 I CA 0.102 61.179 61.300 -0.371 0.000 1.425 238 I CB -0.008 37.630 38.000 -0.603 0.000 1.383 238 I HN 0.748 nan 8.210 nan 0.000 0.562 239 W N 2.324 123.637 121.300 0.021 0.000 2.589 239 W HA -0.252 4.408 4.660 -0.001 0.000 0.272 239 W C 0.328 176.842 176.519 -0.008 0.000 1.060 239 W CA 0.121 57.462 57.345 -0.006 0.000 0.533 239 W CB -1.387 28.070 29.460 -0.005 0.000 2.084 239 W HN 0.520 nan 8.180 nan 0.000 1.371 240 D N 0.602 121.089 120.400 0.145 0.000 2.277 240 D HA 0.512 5.152 4.640 -0.001 0.000 0.250 240 D C 0.352 176.694 176.300 0.070 0.000 1.032 240 D CA 0.537 54.595 54.000 0.097 0.000 0.947 240 D CB 1.271 42.114 40.800 0.072 0.000 1.159 240 D HN -0.071 nan 8.370 nan 0.000 0.460 241 T N 0.335 114.915 114.554 0.042 0.000 2.887 241 T HA 0.566 4.916 4.350 -0.001 0.000 0.288 241 T C -0.386 174.314 174.700 0.001 0.000 1.021 241 T CA -0.906 61.210 62.100 0.026 0.000 1.000 241 T CB 0.717 69.583 68.868 -0.004 0.000 1.034 241 T HN 0.362 nan 8.240 nan 0.000 0.467 242 I N 2.679 123.252 120.570 0.005 0.000 2.404 242 I HA 0.511 4.680 4.170 -0.001 0.000 0.293 242 I C -1.098 174.899 176.117 -0.200 0.000 0.992 242 I CA -1.007 60.207 61.300 -0.142 0.000 1.149 242 I CB 1.248 39.138 38.000 -0.183 0.000 1.315 242 I HN 0.829 nan 8.210 nan 0.000 0.446 243 N N 6.985 125.508 118.700 -0.295 0.000 2.443 243 N HA 0.415 5.154 4.740 -0.001 0.000 0.269 243 N C -1.516 173.802 175.510 -0.321 0.000 0.985 243 N CA -0.499 52.432 53.050 -0.198 0.000 0.921 243 N CB 1.232 39.664 38.487 -0.092 0.000 1.195 243 N HN 0.303 nan 8.380 nan 0.000 0.492 244 F N 1.203 121.144 119.950 -0.014 0.000 2.385 244 F HA 0.370 4.896 4.527 -0.001 0.000 0.336 244 F C 0.689 176.513 175.800 0.040 0.000 1.100 244 F CA -0.474 57.505 58.000 -0.036 0.000 1.116 244 F CB 1.236 40.238 39.000 0.003 0.000 1.166 244 F HN 0.376 nan 8.300 nan 0.000 0.511 245 E N 1.414 121.748 120.200 0.224 0.000 2.307 245 E HA 0.451 4.801 4.350 -0.001 0.000 0.280 245 E C -1.737 174.931 176.600 0.113 0.000 0.900 245 E CA -0.413 56.107 56.400 0.200 0.000 0.790 245 E CB 1.576 31.415 29.700 0.232 0.000 1.261 245 E HN 0.511 nan 8.360 nan 0.000 0.405 246 S N 2.369 118.033 115.700 -0.059 0.000 2.575 246 S HA 0.302 4.772 4.470 -0.001 0.000 0.278 246 S C -0.209 174.181 174.600 -0.350 0.000 1.139 246 S CA -0.317 57.677 58.200 -0.342 0.000 0.954 246 S CB 1.411 64.472 63.200 -0.231 0.000 1.054 246 S HN 0.542 nan 8.310 nan 0.000 0.483 247 T N 1.055 115.158 114.554 -0.752 0.000 3.284 247 T HA 0.603 4.952 4.350 -0.001 0.000 0.249 247 T C 0.798 175.146 174.700 -0.586 0.000 0.944 247 T CA 0.125 61.987 62.100 -0.397 0.000 0.919 247 T CB -0.759 67.897 68.868 -0.354 0.000 1.089 247 T HN 1.643 nan 8.240 nan 0.000 0.576 248 G N 1.359 109.630 108.800 -0.882 0.000 2.576 248 G HA2 0.116 4.075 3.960 -0.001 0.000 0.686 248 G HA3 0.116 4.075 3.960 -0.001 0.000 0.686 248 G C -0.074 174.241 174.900 -0.975 0.000 1.242 248 G CA -0.435 43.823 45.100 -1.404 0.000 0.819 248 G HN 0.289 nan 8.290 nan 0.000 0.655 249 N N -2.602 115.258 118.700 -1.400 0.000 2.994 249 N HA -0.176 4.564 4.740 -0.001 0.000 0.221 249 N C 0.527 175.700 175.510 -0.563 0.000 0.900 249 N CA 1.261 53.603 53.050 -1.181 0.000 1.008 249 N CB -0.847 37.193 38.487 -0.745 0.000 1.053 249 N HN 1.475 nan 8.380 nan 0.000 0.580 250 L N 2.291 123.270 121.223 -0.407 0.000 2.371 250 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 250 L C 0.201 176.938 176.870 -0.221 0.000 1.124 250 L CA -0.044 54.638 54.840 -0.262 0.000 0.816 250 L CB 0.504 42.415 42.059 -0.246 0.000 1.129 250 L HN 0.015 nan 8.230 nan 0.000 0.448 251 I N 5.999 126.451 120.570 -0.196 0.000 2.479 251 I HA 0.361 4.531 4.170 -0.001 0.000 0.279 251 I C 0.642 176.716 176.117 -0.072 0.000 1.102 251 I CA -0.373 60.850 61.300 -0.129 0.000 1.196 251 I CB -0.191 37.735 38.000 -0.124 0.000 1.427 251 I HN 0.795 nan 8.210 nan 0.000 0.503 252 A N 8.004 130.704 122.820 -0.200 0.000 2.406 252 A HA 0.560 4.879 4.320 -0.001 0.000 0.243 252 A C -2.291 175.253 177.584 -0.067 0.000 1.082 252 A CA -0.600 51.255 52.037 -0.302 0.000 0.786 252 A CB -0.376 18.384 19.000 -0.400 0.000 1.029 252 A HN 0.353 nan 8.150 nan 0.000 0.495 253 P HA 0.266 nan 4.420 nan 0.000 0.281 253 P C 0.124 177.479 177.300 0.090 0.000 1.249 253 P CA -0.233 62.919 63.100 0.087 0.000 0.810 253 P CB 1.082 32.866 31.700 0.139 0.000 1.008 254 E N 0.540 120.803 120.200 0.105 0.000 2.290 254 E HA 0.037 4.387 4.350 -0.001 0.000 0.197 254 E C -0.428 175.964 176.600 -0.345 0.000 0.948 254 E CA 0.259 56.620 56.400 -0.065 0.000 0.895 254 E CB 0.219 29.895 29.700 -0.040 0.000 0.865 254 E HN 0.439 nan 8.360 nan 0.000 0.486 255 Y N -0.745 119.503 120.300 -0.087 0.000 2.468 255 Y HA 0.593 5.142 4.550 -0.001 0.000 0.342 255 Y C 0.589 176.304 175.900 -0.309 0.000 1.021 255 Y CA -0.742 57.212 58.100 -0.245 0.000 1.079 255 Y CB 2.087 40.331 38.460 -0.361 0.000 1.226 255 Y HN -0.070 nan 8.280 nan 0.000 0.460 256 G N 0.677 109.319 108.800 -0.263 0.000 2.597 256 G HA2 0.645 4.605 3.960 -0.001 0.000 0.317 256 G HA3 0.645 4.605 3.960 -0.001 0.000 0.317 256 G C -1.956 172.637 174.900 -0.513 0.000 1.230 256 G CA -0.660 44.281 45.100 -0.265 0.000 0.996 256 G HN 0.391 nan 8.290 nan 0.000 0.490 257 F N 0.606 120.446 119.950 -0.184 0.000 2.500 257 F HA 0.388 4.914 4.527 -0.001 0.000 0.349 257 F C 0.690 176.226 175.800 -0.440 0.000 1.127 257 F CA -0.739 57.008 58.000 -0.421 0.000 0.998 257 F CB 2.004 40.710 39.000 -0.491 0.000 1.237 257 F HN 0.093 nan 8.300 nan 0.000 0.439 258 K N 3.550 123.757 120.400 -0.322 0.000 2.448 258 K HA 0.239 4.559 4.320 -0.001 0.000 0.278 258 K C 0.176 176.566 176.600 -0.351 0.000 1.009 258 K CA 0.189 56.323 56.287 -0.256 0.000 0.995 258 K CB 1.243 33.615 32.500 -0.213 0.000 0.917 258 K HN 0.664 nan 8.250 nan 0.000 0.481 259 I N 0.083 120.572 120.570 -0.135 0.000 5.119 259 I HA 0.152 4.321 4.170 -0.001 0.000 0.164 259 I C -0.475 175.644 176.117 0.002 0.000 1.062 259 I CA -0.330 60.971 61.300 0.002 0.000 1.870 259 I CB 1.247 39.308 38.000 0.101 0.000 1.333 259 I HN 0.630 nan 8.210 nan 0.000 0.466 260 S N 1.335 117.058 115.700 0.038 0.000 3.586 260 S HA -0.012 4.457 4.470 -0.001 0.000 0.677 260 S C -0.700 173.901 174.600 0.002 0.000 0.442 260 S CA -0.480 57.741 58.200 0.035 0.000 1.246 260 S CB -0.669 62.586 63.200 0.093 0.000 0.664 260 S HN 0.444 nan 8.310 nan 0.000 0.996 261 K N 1.736 122.133 120.400 -0.004 0.000 2.318 261 K HA 0.560 4.879 4.320 -0.001 0.000 0.243 261 K C 1.325 177.900 176.600 -0.042 0.000 1.047 261 K CA -0.341 55.925 56.287 -0.035 0.000 0.937 261 K CB 0.438 32.924 32.500 -0.023 0.000 1.225 261 K HN 0.716 nan 8.250 nan 0.000 0.506 262 R N -1.650 118.811 120.500 -0.064 0.000 2.320 262 R HA 0.149 4.489 4.340 -0.001 0.000 0.218 262 R C 0.107 176.342 176.300 -0.109 0.000 0.694 262 R CA 0.096 56.153 56.100 -0.072 0.000 0.936 262 R CB 0.120 30.377 30.300 -0.071 0.000 1.574 262 R HN 0.684 nan 8.270 nan 0.000 0.463 263 G N -0.011 108.721 108.800 -0.114 0.000 2.664 263 G HA2 0.413 4.372 3.960 -0.001 0.000 0.303 263 G HA3 0.413 4.372 3.960 -0.001 0.000 0.303 263 G C -1.568 173.274 174.900 -0.097 0.000 1.243 263 G CA -0.044 44.962 45.100 -0.157 0.000 0.826 263 G HN 0.077 nan 8.290 nan 0.000 0.498 264 S N -0.391 115.272 115.700 -0.063 0.000 2.381 264 S HA 0.582 5.051 4.470 -0.001 0.000 0.193 264 S C 0.101 174.770 174.600 0.116 0.000 1.287 264 S CA 0.323 58.515 58.200 -0.013 0.000 1.199 264 S CB 0.587 63.796 63.200 0.015 0.000 1.214 264 S HN 0.950 nan 8.310 nan 0.000 0.444 265 S N 3.211 118.961 115.700 0.084 0.000 2.206 265 S HA 0.933 5.403 4.470 -0.001 0.000 0.233 265 S C 0.758 175.386 174.600 0.047 0.000 1.255 265 S CA 0.361 58.649 58.200 0.146 0.000 1.010 265 S CB 0.458 63.755 63.200 0.163 0.000 0.970 265 S HN 1.186 nan 8.310 nan 0.000 0.437 266 G N -0.671 108.158 108.800 0.048 0.000 2.600 266 G HA2 0.576 4.535 3.960 -0.001 0.000 0.293 266 G HA3 0.576 4.535 3.960 -0.001 0.000 0.293 266 G C -1.878 173.029 174.900 0.012 0.000 1.408 266 G CA -0.807 44.294 45.100 0.002 0.000 0.782 266 G HN 0.651 nan 8.290 nan 0.000 0.482 267 I N 1.144 121.693 120.570 -0.034 0.000 2.330 267 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 267 I C 0.232 176.326 176.117 -0.040 0.000 1.001 267 I CA -0.400 60.867 61.300 -0.054 0.000 1.193 267 I CB 1.779 39.707 38.000 -0.119 0.000 1.345 267 I HN 0.438 nan 8.210 nan 0.000 0.461 268 M N 7.298 126.899 119.600 0.002 0.000 2.144 268 M HA 0.307 4.787 4.480 -0.001 0.000 0.356 268 M C -0.730 175.541 176.300 -0.049 0.000 1.217 268 M CA -0.184 55.101 55.300 -0.024 0.000 1.087 268 M CB 0.358 32.964 32.600 0.011 0.000 1.609 268 M HN 0.363 nan 8.290 nan 0.000 0.467 269 K N 4.341 124.703 120.400 -0.064 0.000 2.266 269 K HA 0.281 4.601 4.320 -0.001 0.000 0.274 269 K C -0.522 176.035 176.600 -0.072 0.000 1.090 269 K CA -0.179 56.070 56.287 -0.064 0.000 0.925 269 K CB 0.968 33.441 32.500 -0.046 0.000 1.225 269 K HN 0.751 nan 8.250 nan 0.000 0.458 270 T N 0.509 115.019 114.554 -0.072 0.000 2.804 270 T HA 0.254 4.603 4.350 -0.001 0.000 0.290 270 T C -0.337 174.324 174.700 -0.064 0.000 1.099 270 T CA -0.536 61.520 62.100 -0.075 0.000 1.011 270 T CB 1.289 70.108 68.868 -0.083 0.000 1.291 270 T HN 0.444 nan 8.240 nan 0.000 0.523 271 E N 0.350 120.516 120.200 -0.057 0.000 2.624 271 E HA 0.263 4.612 4.350 -0.001 0.000 0.210 271 E C 0.761 177.331 176.600 -0.050 0.000 0.997 271 E CA -0.270 56.100 56.400 -0.050 0.000 0.999 271 E CB 0.838 30.515 29.700 -0.038 0.000 1.040 271 E HN 0.668 nan 8.360 nan 0.000 0.469 272 G N 1.290 110.057 108.800 -0.054 0.000 2.543 272 G HA2 0.481 4.441 3.960 -0.001 0.000 0.267 272 G HA3 0.481 4.441 3.960 -0.001 0.000 0.267 272 G C -0.314 174.553 174.900 -0.054 0.000 1.406 272 G CA -0.234 44.837 45.100 -0.048 0.000 1.048 272 G HN 0.069 nan 8.290 nan 0.000 0.548 273 T N -1.334 113.192 114.554 -0.047 0.000 3.578 273 T HA 0.404 4.754 4.350 -0.001 0.000 0.329 273 T C -0.103 174.570 174.700 -0.044 0.000 0.913 273 T CA -0.632 61.434 62.100 -0.056 0.000 1.029 273 T CB 0.383 69.220 68.868 -0.053 0.000 1.045 273 T HN 1.055 nan 8.240 nan 0.000 0.460 274 L N 1.441 122.634 121.223 -0.050 0.000 2.554 274 L HA 0.285 4.624 4.340 -0.001 0.000 0.293 274 L C 0.540 177.395 176.870 -0.027 0.000 1.252 274 L CA 0.158 54.980 54.840 -0.030 0.000 0.862 274 L CB 0.393 42.426 42.059 -0.042 0.000 1.113 274 L HN 0.883 nan 8.230 nan 0.000 0.510 275 E N 1.515 121.708 120.200 -0.012 0.000 2.968 275 E HA 0.094 4.444 4.350 -0.001 0.000 0.202 275 E C -0.510 176.088 176.600 -0.004 0.000 0.979 275 E CA -0.460 55.934 56.400 -0.010 0.000 1.192 275 E CB -0.104 29.591 29.700 -0.008 0.000 1.059 275 E HN 0.842 nan 8.360 nan 0.000 0.470 276 N N 0.926 119.625 118.700 -0.002 0.000 2.469 276 N HA -0.155 4.584 4.740 -0.001 0.000 0.283 276 N C -0.599 174.916 175.510 0.008 0.000 1.326 276 N CA 0.825 53.877 53.050 0.003 0.000 0.646 276 N CB -1.516 36.970 38.487 -0.001 0.000 0.894 276 N HN 0.526 nan 8.380 nan 0.000 0.533 277 c N 0.774 119.383 118.600 0.014 0.000 3.805 277 c HA 0.924 5.494 4.570 -0.001 0.000 0.111 277 c C 0.446 174.546 174.090 0.017 0.000 2.736 277 c CA 0.175 56.512 56.329 0.013 0.000 1.638 277 c CB 0.384 42.901 42.510 0.012 0.000 3.111 277 c HN 0.855 nan 8.230 nan 0.000 0.434 278 E N -0.844 119.366 120.200 0.017 0.000 2.421 278 E HA 0.530 4.879 4.350 -0.001 0.000 0.276 278 E C -1.253 175.351 176.600 0.008 0.000 1.154 278 E CA 0.683 57.094 56.400 0.018 0.000 0.883 278 E CB 1.218 30.927 29.700 0.014 0.000 1.429 278 E HN 1.266 nan 8.360 nan 0.000 0.436 279 T N 0.409 114.966 114.554 0.005 0.000 3.163 279 T HA 0.172 4.521 4.350 -0.001 0.000 0.378 279 T C -0.930 173.761 174.700 -0.015 0.000 1.794 279 T CA -0.082 62.010 62.100 -0.013 0.000 1.055 279 T CB 0.572 69.420 68.868 -0.033 0.000 1.792 279 T HN 0.466 nan 8.240 nan 0.000 0.504 280 K N 1.050 121.437 120.400 -0.021 0.000 2.487 280 K HA 0.440 4.760 4.320 -0.001 0.000 0.192 280 K C 0.043 176.613 176.600 -0.050 0.000 1.027 280 K CA 0.373 56.648 56.287 -0.019 0.000 1.054 280 K CB -0.180 32.310 32.500 -0.015 0.000 0.824 280 K HN 0.572 nan 8.250 nan 0.000 0.510 281 c N 0.321 118.876 118.600 -0.076 0.000 2.817 281 c HA 0.438 5.008 4.570 -0.001 0.000 0.385 281 c C -1.789 172.207 174.090 -0.157 0.000 1.050 281 c CA -0.839 55.416 56.329 -0.123 0.000 1.245 281 c CB 0.552 42.989 42.510 -0.121 0.000 1.706 281 c HN 0.411 nan 8.230 nan 0.000 0.488 282 Q N 2.903 122.567 119.800 -0.226 0.000 2.345 282 Q HA 0.840 5.179 4.340 -0.001 0.000 0.268 282 Q C -0.643 175.177 176.000 -0.299 0.000 1.054 282 Q CA 0.066 55.705 55.803 -0.274 0.000 0.835 282 Q CB 2.081 30.574 28.738 -0.408 0.000 1.339 282 Q HN 0.752 nan 8.270 nan 0.000 0.447 283 T N 4.335 118.720 114.554 -0.282 0.000 2.893 283 T HA 0.384 4.733 4.350 -0.001 0.000 0.293 283 T C -2.230 172.256 174.700 -0.358 0.000 1.027 283 T CA -1.558 60.360 62.100 -0.303 0.000 0.988 283 T CB 1.590 70.294 68.868 -0.274 0.000 1.043 283 T HN 0.480 nan 8.240 nan 0.000 0.461 284 P HA 0.023 nan 4.420 nan 0.000 0.222 284 P C 0.919 177.992 177.300 -0.380 0.000 1.142 284 P CA 0.964 63.795 63.100 -0.448 0.000 0.788 284 P CB 0.175 31.464 31.700 -0.685 0.000 0.767 285 L N -3.799 117.163 121.223 -0.435 0.000 2.575 285 L HA 0.421 4.760 4.340 -0.001 0.000 0.228 285 L C 1.133 177.691 176.870 -0.521 0.000 1.075 285 L CA 0.201 54.776 54.840 -0.442 0.000 0.867 285 L CB -0.020 41.734 42.059 -0.510 0.000 1.097 285 L HN 0.020 nan 8.230 nan 0.000 0.485 286 G N -0.260 108.282 108.800 -0.430 0.000 2.336 286 G HA2 0.432 4.391 3.960 -0.001 0.000 0.300 286 G HA3 0.432 4.391 3.960 -0.001 0.000 0.300 286 G C -1.733 173.078 174.900 -0.149 0.000 1.375 286 G CA -0.230 44.742 45.100 -0.213 0.000 0.885 286 G HN 0.036 nan 8.290 nan 0.000 0.599 287 A N -0.484 122.305 122.820 -0.052 0.000 2.322 287 A HA 0.805 5.124 4.320 -0.001 0.000 0.269 287 A C 0.115 177.682 177.584 -0.029 0.000 1.094 287 A CA -0.376 51.624 52.037 -0.062 0.000 0.807 287 A CB 0.364 19.340 19.000 -0.040 0.000 1.047 287 A HN 0.833 nan 8.150 nan 0.000 0.487 288 I N 1.783 122.311 120.570 -0.069 0.000 2.354 288 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 288 I C -0.364 175.728 176.117 -0.041 0.000 0.989 288 I CA -0.542 60.722 61.300 -0.059 0.000 1.188 288 I CB 1.669 39.583 38.000 -0.144 0.000 1.342 288 I HN 0.604 nan 8.210 nan 0.000 0.457 289 N N 4.548 123.238 118.700 -0.017 0.000 2.626 289 N HA 0.428 5.167 4.740 -0.001 0.000 0.242 289 N C -0.931 174.576 175.510 -0.005 0.000 1.005 289 N CA 0.053 53.096 53.050 -0.012 0.000 0.905 289 N CB 1.165 39.649 38.487 -0.005 0.000 1.128 289 N HN 0.710 nan 8.380 nan 0.000 0.512 290 T N -0.226 114.323 114.554 -0.008 0.000 2.665 290 T HA 0.481 4.830 4.350 -0.001 0.000 0.303 290 T C 0.034 174.731 174.700 -0.005 0.000 1.334 290 T CA -0.148 61.953 62.100 0.002 0.000 1.011 290 T CB 0.590 69.469 68.868 0.017 0.000 1.573 290 T HN 0.380 nan 8.240 nan 0.000 0.492 291 T N -0.227 114.326 114.554 -0.001 0.000 3.130 291 T HA 0.395 4.744 4.350 -0.001 0.000 0.288 291 T C 0.387 175.075 174.700 -0.021 0.000 0.936 291 T CA -0.274 61.818 62.100 -0.014 0.000 0.897 291 T CB -0.360 68.502 68.868 -0.009 0.000 1.178 291 T HN 0.441 nan 8.240 nan 0.000 0.543 292 L N 1.544 122.766 121.223 -0.002 0.000 2.395 292 L HA 0.398 4.738 4.340 -0.001 0.000 0.269 292 L C -1.682 175.146 176.870 -0.070 0.000 1.133 292 L CA -2.386 52.456 54.840 0.004 0.000 0.812 292 L CB 0.323 42.420 42.059 0.063 0.000 1.125 292 L HN -0.177 nan 8.230 nan 0.000 0.452 293 P HA -0.063 nan 4.420 nan 0.000 0.229 293 P C -0.677 176.024 177.300 -0.997 0.000 1.150 293 P CA 1.286 64.015 63.100 -0.619 0.000 0.765 293 P CB 0.063 31.300 31.700 -0.771 0.000 0.783 294 F N -1.609 118.327 119.950 -0.024 0.000 2.619 294 F HA 0.394 4.920 4.527 -0.001 0.000 0.308 294 F C 0.615 176.430 175.800 0.024 0.000 1.097 294 F CA -1.052 56.916 58.000 -0.054 0.000 0.953 294 F CB 1.324 40.271 39.000 -0.088 0.000 1.287 294 F HN -0.140 nan 8.300 nan 0.000 0.446 295 H N 0.146 119.308 119.070 0.153 0.000 2.908 295 H HA 0.538 5.093 4.556 -0.001 0.000 0.350 295 H C -1.262 174.082 175.328 0.027 0.000 1.217 295 H CA -0.971 55.143 56.048 0.109 0.000 1.168 295 H CB 2.195 32.032 29.762 0.125 0.000 1.891 295 H HN 0.604 nan 8.280 nan 0.000 0.566 296 N N 0.561 119.354 118.700 0.155 0.000 2.307 296 N HA 0.110 4.849 4.740 -0.001 0.000 0.248 296 N C 0.382 176.121 175.510 0.381 0.000 1.322 296 N CA -0.299 52.720 53.050 -0.051 0.000 0.861 296 N CB -0.224 38.196 38.487 -0.113 0.000 1.303 296 N HN 0.613 nan 8.380 nan 0.000 0.498 297 I N -0.329 120.671 120.570 0.717 0.000 2.110 297 I HA -0.061 4.108 4.170 -0.001 0.000 0.236 297 I C 0.442 176.865 176.117 0.509 0.000 1.068 297 I CA 1.119 62.733 61.300 0.524 0.000 1.333 297 I CB -0.134 38.077 38.000 0.352 0.000 1.054 297 I HN 0.290 nan 8.210 nan 0.000 0.402 298 H N -0.745 118.553 119.070 0.380 0.000 3.086 298 H HA 0.154 4.709 4.556 -0.001 0.000 0.353 298 H C -2.316 172.752 175.328 -0.434 0.000 1.134 298 H CA -1.158 54.871 56.048 -0.032 0.000 1.248 298 H CB 2.518 32.237 29.762 -0.071 0.000 1.878 298 H HN -0.232 nan 8.280 nan 0.000 0.527 299 P HA -0.039 nan 4.420 nan 0.000 0.215 299 P C 0.705 177.838 177.300 -0.278 0.000 1.157 299 P CA 0.933 63.446 63.100 -0.979 0.000 0.863 299 P CB 0.325 31.578 31.700 -0.745 0.000 0.787 300 L N 0.688 121.906 121.223 -0.009 0.000 2.416 300 L HA 0.140 4.479 4.340 -0.001 0.000 0.243 300 L C 0.906 177.799 176.870 0.040 0.000 1.373 300 L CA -0.458 54.428 54.840 0.078 0.000 1.227 300 L CB -1.602 40.550 42.059 0.155 0.000 1.428 300 L HN 0.056 nan 8.230 nan 0.000 0.425 301 T N -1.847 112.695 114.554 -0.021 0.000 2.874 301 T HA 0.655 5.004 4.350 -0.001 0.000 0.281 301 T C -0.087 174.519 174.700 -0.155 0.000 0.994 301 T CA -0.559 61.486 62.100 -0.090 0.000 1.015 301 T CB 2.118 70.957 68.868 -0.047 0.000 1.028 301 T HN 0.197 nan 8.240 nan 0.000 0.523 302 I N 1.672 122.108 120.570 -0.224 0.000 2.468 302 I HA 0.601 4.770 4.170 -0.001 0.000 0.284 302 I C 0.655 176.625 176.117 -0.246 0.000 1.038 302 I CA -0.235 60.912 61.300 -0.255 0.000 1.083 302 I CB 1.054 38.857 38.000 -0.328 0.000 1.223 302 I HN 1.198 nan 8.210 nan 0.000 0.443 303 G N 5.627 114.272 108.800 -0.260 0.000 2.292 303 G HA2 0.008 3.968 3.960 -0.001 0.000 0.194 303 G HA3 0.008 3.968 3.960 -0.001 0.000 0.194 303 G C -1.429 173.322 174.900 -0.248 0.000 1.329 303 G CA -0.782 44.198 45.100 -0.199 0.000 1.100 303 G HN 0.455 nan 8.290 nan 0.000 0.470 304 E N 0.060 120.181 120.200 -0.132 0.000 2.073 304 E HA 0.511 4.861 4.350 -0.001 0.000 0.269 304 E C -1.027 175.520 176.600 -0.089 0.000 0.917 304 E CA -0.365 55.969 56.400 -0.110 0.000 0.757 304 E CB 1.420 31.096 29.700 -0.040 0.000 1.111 304 E HN 0.496 nan 8.360 nan 0.000 0.410 305 c N 3.769 122.317 118.600 -0.088 0.000 2.417 305 c HA 0.360 4.929 4.570 -0.001 0.000 0.324 305 c C -2.173 171.919 174.090 0.005 0.000 1.240 305 c CA -1.880 54.439 56.329 -0.016 0.000 1.632 305 c CB 0.781 43.315 42.510 0.041 0.000 2.241 305 c HN 0.586 nan 8.230 nan 0.000 0.499 306 P HA -0.008 nan 4.420 nan 0.000 0.253 306 P C -0.173 177.096 177.300 -0.052 0.000 1.170 306 P CA 0.245 63.340 63.100 -0.008 0.000 0.806 306 P CB 0.190 31.965 31.700 0.125 0.000 0.775 307 K N 4.422 124.680 120.400 -0.236 0.000 2.149 307 K HA -0.205 4.114 4.320 -0.001 0.000 0.244 307 K C -0.507 176.050 176.600 -0.071 0.000 1.369 307 K CA 0.365 56.523 56.287 -0.215 0.000 1.368 307 K CB -1.675 30.576 32.500 -0.414 0.000 0.757 307 K HN 0.363 nan 8.250 nan 0.000 0.494 308 Y N 4.163 124.292 120.300 -0.285 0.000 2.865 308 Y HA 0.075 4.625 4.550 -0.001 0.000 0.338 308 Y C -0.041 175.773 175.900 -0.144 0.000 1.269 308 Y CA 0.095 57.887 58.100 -0.512 0.000 1.585 308 Y CB 0.259 38.434 38.460 -0.475 0.000 1.224 308 Y HN 0.272 nan 8.280 nan 0.000 0.554 309 V N 4.025 123.570 119.914 -0.614 0.000 3.019 309 V HA 0.434 4.554 4.120 -0.001 0.000 0.317 309 V C 0.193 175.873 176.094 -0.689 0.000 1.094 309 V CA -1.413 60.627 62.300 -0.434 0.000 1.000 309 V CB 1.951 33.645 31.823 -0.214 0.000 1.060 309 V HN 0.751 nan 8.190 nan 0.000 0.443 310 K N 1.079 121.270 120.400 -0.348 0.000 2.596 310 K HA 0.282 4.602 4.320 -0.001 0.000 0.211 310 K C 0.265 176.773 176.600 -0.153 0.000 1.046 310 K CA 0.099 56.247 56.287 -0.232 0.000 1.202 310 K CB -0.117 32.351 32.500 -0.054 0.000 0.925 310 K HN 0.979 nan 8.250 nan 0.000 0.486 311 S N -1.117 114.470 115.700 -0.189 0.000 2.537 311 S HA 0.238 4.707 4.470 -0.001 0.000 0.301 311 S C 0.550 175.090 174.600 -0.101 0.000 1.092 311 S CA -0.915 57.207 58.200 -0.131 0.000 1.048 311 S CB 1.929 65.035 63.200 -0.157 0.000 1.053 311 S HN 0.152 nan 8.310 nan 0.000 0.501 312 E N 0.880 121.040 120.200 -0.067 0.000 2.216 312 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 312 E C 0.633 177.209 176.600 -0.039 0.000 0.988 312 E CA 0.618 56.994 56.400 -0.041 0.000 0.834 312 E CB 0.203 29.886 29.700 -0.029 0.000 0.772 312 E HN 0.722 nan 8.360 nan 0.000 0.479 313 R N -1.285 119.181 120.500 -0.056 0.000 2.687 313 R HA 0.379 4.718 4.340 -0.001 0.000 0.265 313 R C -1.768 174.488 176.300 -0.074 0.000 1.048 313 R CA -0.716 55.355 56.100 -0.048 0.000 0.884 313 R CB 0.389 30.670 30.300 -0.032 0.000 1.258 313 R HN -0.051 nan 8.270 nan 0.000 0.469 314 L N 2.765 123.951 121.223 -0.061 0.000 2.504 314 L HA 0.480 4.820 4.340 -0.001 0.000 0.265 314 L C -0.836 176.018 176.870 -0.026 0.000 0.975 314 L CA -1.065 53.728 54.840 -0.077 0.000 0.864 314 L CB 2.142 44.120 42.059 -0.135 0.000 1.212 314 L HN 0.583 nan 8.230 nan 0.000 0.416 315 V N 1.310 121.211 119.914 -0.022 0.000 2.487 315 V HA 0.574 4.693 4.120 -0.001 0.000 0.298 315 V C -0.286 175.812 176.094 0.007 0.000 1.028 315 V CA -0.697 61.604 62.300 0.003 0.000 0.860 315 V CB 1.988 33.812 31.823 0.002 0.000 0.991 315 V HN 0.541 nan 8.190 nan 0.000 0.427 316 L N 4.370 125.610 121.223 0.028 0.000 2.292 316 L HA 0.729 5.069 4.340 -0.001 0.000 0.284 316 L C 0.988 177.887 176.870 0.049 0.000 1.065 316 L CA -0.426 54.435 54.840 0.036 0.000 0.806 316 L CB 1.610 43.701 42.059 0.053 0.000 1.175 316 L HN 0.948 nan 8.230 nan 0.000 0.431 317 A N 2.028 124.873 122.820 0.042 0.000 2.454 317 A HA 0.370 4.690 4.320 -0.001 0.000 0.260 317 A C 0.930 178.577 177.584 0.105 0.000 1.106 317 A CA 0.152 52.222 52.037 0.055 0.000 0.780 317 A CB 0.205 19.223 19.000 0.029 0.000 1.044 317 A HN 0.895 nan 8.150 nan 0.000 0.498 318 T N 0.753 115.397 114.554 0.151 0.000 3.056 318 T HA 0.364 4.713 4.350 -0.001 0.000 0.243 318 T C 1.141 176.021 174.700 0.301 0.000 0.995 318 T CA 0.637 62.885 62.100 0.248 0.000 1.091 318 T CB -0.368 68.661 68.868 0.269 0.000 0.990 318 T HN 0.891 nan 8.240 nan 0.000 0.464 319 G N 2.009 110.942 108.800 0.223 0.000 2.543 319 G HA2 0.669 4.628 3.960 -0.001 0.000 0.267 319 G HA3 0.669 4.628 3.960 -0.001 0.000 0.267 319 G C -0.384 174.206 174.900 -0.518 0.000 1.406 319 G CA -0.885 44.246 45.100 0.052 0.000 1.048 319 G HN 0.715 nan 8.290 nan 0.000 0.548 320 L N -2.591 118.227 121.223 -0.674 0.000 2.304 320 L HA 0.791 5.130 4.340 -0.001 0.000 0.268 320 L C 0.516 177.154 176.870 -0.387 0.000 1.010 320 L CA -1.319 53.074 54.840 -0.745 0.000 0.813 320 L CB 1.369 42.891 42.059 -0.895 0.000 1.315 320 L HN 0.480 nan 8.230 nan 0.000 0.445 321 R N 1.424 121.723 120.500 -0.334 0.000 2.522 321 R HA -0.005 4.334 4.340 -0.001 0.000 0.284 321 R C -0.359 175.803 176.300 -0.229 0.000 1.032 321 R CA 0.120 56.078 56.100 -0.237 0.000 1.049 321 R CB 0.141 30.318 30.300 -0.205 0.000 0.956 321 R HN 0.799 nan 8.270 nan 0.000 0.422 322 N N 4.510 123.106 118.700 -0.174 0.000 2.602 322 N HA 0.111 4.851 4.740 -0.001 0.000 0.238 322 N C -1.304 174.147 175.510 -0.098 0.000 1.084 322 N CA -0.587 52.372 53.050 -0.152 0.000 0.952 322 N CB 0.869 39.255 38.487 -0.169 0.000 1.244 322 N HN 0.373 nan 8.380 nan 0.000 0.512 323 V N 2.630 122.513 119.914 -0.052 0.000 2.383 323 V HA 0.601 4.720 4.120 -0.001 0.000 0.275 323 V C -1.886 174.205 176.094 -0.005 0.000 1.036 323 V CA -1.733 60.559 62.300 -0.015 0.000 0.889 323 V CB 0.648 32.486 31.823 0.026 0.000 0.985 323 V HN 0.438 nan 8.190 nan 0.000 0.459 324 P HA 0.153 nan 4.420 nan 0.000 0.317 324 P C 0.077 177.374 177.300 -0.005 0.000 1.316 324 P CA -0.177 62.910 63.100 -0.021 0.000 0.744 324 P CB 0.165 31.852 31.700 -0.021 0.000 1.521 331 L N -0.058 121.139 121.223 -0.043 0.000 2.270 331 L HA 0.395 4.734 4.340 -0.001 0.000 0.210 331 L C 2.000 178.621 176.870 -0.415 0.000 1.104 331 L CA 1.360 56.059 54.840 -0.234 0.000 0.804 331 L CB -0.536 41.338 42.059 -0.308 0.000 0.937 331 L HN 0.401 nan 8.230 nan 0.000 0.450 332 F N -1.163 118.763 119.950 -0.040 0.000 2.678 332 F HA 0.310 4.836 4.527 -0.001 0.000 0.305 332 F C 1.781 177.581 175.800 0.001 0.000 1.090 332 F CA 0.630 58.615 58.000 -0.024 0.000 1.272 332 F CB 0.516 39.489 39.000 -0.045 0.000 1.060 332 F HN 0.158 nan 8.300 nan 0.000 0.576 333 G N 0.441 109.300 108.800 0.099 0.000 2.336 333 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.233 333 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.233 333 G C 1.397 176.274 174.900 -0.038 0.000 1.053 333 G CA 0.399 45.557 45.100 0.097 0.000 0.625 333 G HN 0.505 nan 8.290 nan 0.000 0.511 334 A N 1.031 123.764 122.820 -0.146 0.000 1.821 334 A HA 0.431 4.750 4.320 -0.001 0.000 0.215 334 A C 1.416 178.724 177.584 -0.461 0.000 1.216 334 A CA 1.356 53.049 52.037 -0.573 0.000 0.615 334 A CB -0.496 18.293 19.000 -0.353 0.000 0.862 334 A HN 0.935 nan 8.150 nan 0.000 0.450 335 I N -0.430 119.943 120.570 -0.328 0.000 2.648 335 I HA 0.218 4.388 4.170 -0.001 0.000 0.284 335 I C 1.332 177.306 176.117 -0.240 0.000 1.153 335 I CA 0.513 61.579 61.300 -0.390 0.000 1.426 335 I CB 0.337 38.008 38.000 -0.549 0.000 1.381 335 I HN 0.658 nan 8.210 nan 0.000 0.571 336 A N 4.386 127.118 122.820 -0.147 0.000 2.715 336 A HA -0.157 4.163 4.320 -0.001 0.000 0.301 336 A C 0.784 178.318 177.584 -0.083 0.000 1.515 336 A CA 1.148 53.138 52.037 -0.079 0.000 0.816 336 A CB -1.992 16.951 19.000 -0.095 0.000 1.004 336 A HN 1.135 nan 8.150 nan 0.000 0.483 337 G N -1.478 107.251 108.800 -0.119 0.000 3.366 337 G HA2 0.524 4.484 3.960 -0.001 0.000 0.179 337 G HA3 0.524 4.484 3.960 -0.001 0.000 0.179 337 G C 0.600 175.449 174.900 -0.084 0.000 1.143 337 G CA 0.144 45.190 45.100 -0.091 0.000 0.810 337 G HN 1.159 nan 8.290 nan 0.000 0.697 338 F N 1.007 120.914 119.950 -0.073 0.000 2.161 338 F HA 0.268 4.794 4.527 -0.001 0.000 0.300 338 F C 1.224 176.968 175.800 -0.094 0.000 1.089 338 F CA 0.451 58.391 58.000 -0.099 0.000 1.282 338 F CB -0.505 38.401 39.000 -0.156 0.000 1.010 338 F HN -0.032 nan 8.300 nan 0.000 0.485 339 I N 2.186 122.291 120.570 -0.776 0.000 2.270 339 I HA 0.015 4.185 4.170 -0.001 0.000 0.300 339 I C 1.455 177.473 176.117 -0.164 0.000 1.186 339 I CA 0.174 61.238 61.300 -0.394 0.000 1.431 339 I CB -0.096 37.604 38.000 -0.501 0.000 1.485 339 I HN 0.314 nan 8.210 nan 0.000 0.650 340 E N 3.585 123.747 120.200 -0.063 0.000 2.169 340 E HA -0.180 4.170 4.350 -0.001 0.000 0.202 340 E C 1.028 177.624 176.600 -0.006 0.000 1.016 340 E CA 1.293 57.681 56.400 -0.020 0.000 0.817 340 E CB 0.280 29.987 29.700 0.011 0.000 0.736 340 E HN 0.834 nan 8.360 nan 0.000 0.462 341 G N -2.166 106.604 108.800 -0.051 0.000 2.721 341 G HA2 0.548 4.507 3.960 -0.001 0.000 0.296 341 G HA3 0.548 4.507 3.960 -0.001 0.000 0.296 341 G C -0.761 173.860 174.900 -0.464 0.000 1.383 341 G CA -0.435 44.625 45.100 -0.066 0.000 0.788 341 G HN 0.221 nan 8.290 nan 0.000 0.500 342 G N -1.741 106.853 108.800 -0.344 0.000 2.509 342 G HA2 0.526 4.486 3.960 -0.001 0.000 0.328 342 G HA3 0.526 4.486 3.960 -0.001 0.000 0.328 342 G C -1.288 173.451 174.900 -0.268 0.000 1.194 342 G CA -0.614 44.057 45.100 -0.715 0.000 0.967 342 G HN 0.389 nan 8.290 nan 0.000 0.488 343 W N 1.004 122.109 121.300 -0.325 0.000 2.298 343 W HA 0.379 5.039 4.660 -0.001 0.000 0.327 343 W C 0.932 177.312 176.519 -0.232 0.000 0.988 343 W CA -1.339 55.810 57.345 -0.326 0.000 1.448 343 W CB 0.967 30.102 29.460 -0.541 0.000 1.243 343 W HN 0.729 nan 8.180 nan 0.000 0.388 344 Q N 2.098 121.923 119.800 0.041 0.000 2.242 344 Q HA -0.188 4.152 4.340 -0.001 0.000 0.211 344 Q C 2.214 178.227 176.000 0.021 0.000 0.992 344 Q CA 2.661 58.489 55.803 0.041 0.000 0.889 344 Q CB -0.178 28.571 28.738 0.018 0.000 0.913 344 Q HN 0.655 nan 8.270 nan 0.000 0.422 345 G N -0.194 108.506 108.800 -0.167 0.000 2.422 345 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 345 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 345 G C 0.574 175.278 174.900 -0.328 0.000 1.146 345 G CA 0.396 45.307 45.100 -0.315 0.000 0.769 345 G HN 0.406 nan 8.290 nan 0.000 0.547 346 M N 1.716 121.081 119.600 -0.392 0.000 2.146 346 M HA 0.379 4.859 4.480 -0.001 0.000 0.352 346 M C -0.034 176.257 176.300 -0.015 0.000 1.343 346 M CA -0.192 55.055 55.300 -0.089 0.000 1.115 346 M CB 1.176 33.839 32.600 0.106 0.000 1.657 346 M HN 0.029 nan 8.290 nan 0.000 0.471 347 V N 1.714 121.590 119.914 -0.063 0.000 2.947 347 V HA 0.344 4.463 4.120 -0.001 0.000 0.381 347 V C -0.541 175.449 176.094 -0.173 0.000 1.376 347 V CA -0.406 61.768 62.300 -0.210 0.000 1.292 347 V CB -0.233 31.507 31.823 -0.138 0.000 1.295 347 V HN 0.902 nan 8.190 nan 0.000 0.617 348 D N -0.408 119.922 120.400 -0.116 0.000 2.556 348 D HA 0.522 5.161 4.640 -0.001 0.000 0.237 348 D C 0.603 176.827 176.300 -0.127 0.000 1.296 348 D CA 0.667 54.606 54.000 -0.101 0.000 0.807 348 D CB 1.710 42.495 40.800 -0.024 0.000 1.084 348 D HN 0.794 nan 8.370 nan 0.000 0.510 349 G N -0.600 108.099 108.800 -0.168 0.000 2.342 349 G HA2 0.178 4.138 3.960 -0.001 0.000 0.297 349 G HA3 0.178 4.138 3.960 -0.001 0.000 0.297 349 G C -1.065 173.749 174.900 -0.144 0.000 1.313 349 G CA -0.721 44.257 45.100 -0.203 0.000 0.830 349 G HN -0.068 nan 8.290 nan 0.000 0.506 350 W N -0.447 120.663 121.300 -0.316 0.000 2.539 350 W HA 0.337 4.996 4.660 -0.001 0.000 0.281 350 W C -0.048 176.246 176.519 -0.376 0.000 1.220 350 W CA 0.474 57.541 57.345 -0.464 0.000 1.332 350 W CB -0.170 28.732 29.460 -0.930 0.000 1.095 350 W HN 0.364 nan 8.180 nan 0.000 0.571 351 Y N -0.532 119.909 120.300 0.234 0.000 2.462 351 Y HA 0.721 5.270 4.550 -0.001 0.000 0.346 351 Y C 0.638 176.537 175.900 -0.001 0.000 0.976 351 Y CA -1.513 56.633 58.100 0.076 0.000 1.044 351 Y CB 1.227 39.701 38.460 0.022 0.000 1.230 351 Y HN -0.120 nan 8.280 nan 0.000 0.455 352 G N 0.360 109.205 108.800 0.074 0.000 2.554 352 G HA2 0.529 4.488 3.960 -0.001 0.000 0.306 352 G HA3 0.529 4.488 3.960 -0.001 0.000 0.306 352 G C -2.215 172.706 174.900 0.035 0.000 1.320 352 G CA -0.894 44.205 45.100 -0.003 0.000 0.800 352 G HN 0.400 nan 8.290 nan 0.000 0.481 353 Y N -0.785 119.831 120.300 0.527 0.000 2.631 353 Y HA 0.786 5.335 4.550 -0.001 0.000 0.328 353 Y C 0.293 176.579 175.900 0.643 0.000 1.118 353 Y CA -0.768 57.669 58.100 0.562 0.000 1.206 353 Y CB 2.029 40.679 38.460 0.315 0.000 1.337 353 Y HN 0.641 nan 8.280 nan 0.000 0.515 354 H N 0.997 120.377 119.070 0.517 0.000 3.287 354 H HA 0.242 4.797 4.556 -0.001 0.000 0.329 354 H C -1.846 173.565 175.328 0.138 0.000 1.130 354 H CA -0.657 55.461 56.048 0.117 0.000 1.593 354 H CB 0.463 29.943 29.762 -0.470 0.000 1.916 354 H HN 1.036 nan 8.280 nan 0.000 0.503 355 H N 1.802 120.683 119.070 -0.314 0.000 2.463 355 H HA 0.548 5.104 4.556 -0.001 0.000 0.332 355 H C -0.745 174.349 175.328 -0.389 0.000 1.127 355 H CA -1.060 54.823 56.048 -0.275 0.000 1.238 355 H CB 1.651 31.347 29.762 -0.111 0.000 1.478 355 H HN 0.177 nan 8.280 nan 0.000 0.499 356 S N 2.907 118.435 115.700 -0.287 0.000 2.466 356 S HA 0.143 4.612 4.470 -0.001 0.000 0.313 356 S C -0.261 174.260 174.600 -0.132 0.000 1.078 356 S CA -0.646 57.402 58.200 -0.253 0.000 1.115 356 S CB -0.181 62.909 63.200 -0.182 0.000 1.006 356 S HN 0.660 nan 8.310 nan 0.000 0.487 357 N N 1.171 119.787 118.700 -0.140 0.000 2.741 357 N HA 0.333 5.072 4.740 -0.001 0.000 0.310 357 N C 0.407 175.878 175.510 -0.065 0.000 1.295 357 N CA -0.880 52.127 53.050 -0.071 0.000 0.893 357 N CB 0.790 39.278 38.487 0.001 0.000 1.247 357 N HN 0.161 nan 8.380 nan 0.000 0.596 358 D N -0.013 120.361 120.400 -0.044 0.000 2.351 358 D HA -0.080 4.560 4.640 -0.001 0.000 0.216 358 D C -0.333 175.946 176.300 -0.034 0.000 0.968 358 D CA 1.308 55.288 54.000 -0.032 0.000 0.899 358 D CB 0.117 40.905 40.800 -0.019 0.000 0.907 358 D HN 0.435 nan 8.370 nan 0.000 0.514 359 Q N -0.642 119.133 119.800 -0.043 0.000 2.616 359 Q HA 0.478 4.818 4.340 -0.001 0.000 0.250 359 Q C 0.914 176.862 176.000 -0.086 0.000 0.991 359 Q CA -0.338 55.438 55.803 -0.044 0.000 0.707 359 Q CB 1.788 30.515 28.738 -0.019 0.000 1.247 359 Q HN 0.016 nan 8.270 nan 0.000 0.491 360 G N 2.146 110.888 108.800 -0.097 0.000 2.685 360 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.357 360 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.357 360 G C -0.136 174.618 174.900 -0.244 0.000 1.272 360 G CA 0.107 45.126 45.100 -0.134 0.000 0.972 360 G HN 0.987 nan 8.290 nan 0.000 0.550 361 S N -1.922 113.623 115.700 -0.258 0.000 3.294 361 S HA 0.465 4.935 4.470 -0.001 0.000 0.853 361 S C 0.505 174.885 174.600 -0.366 0.000 1.111 361 S CA 1.277 59.227 58.200 -0.415 0.000 1.104 361 S CB -1.130 61.463 63.200 -1.011 0.000 0.765 361 S HN 3.049 nan 8.310 nan 0.000 0.265 362 G N 1.274 109.878 108.800 -0.327 0.000 2.760 362 G HA2 0.337 4.296 3.960 -0.001 0.000 0.540 362 G HA3 0.337 4.296 3.960 -0.001 0.000 0.540 362 G C -1.570 173.237 174.900 -0.154 0.000 1.476 362 G CA -0.987 43.957 45.100 -0.258 0.000 0.949 362 G HN 0.799 nan 8.290 nan 0.000 0.633 363 Y N 0.236 120.600 120.300 0.105 0.000 2.420 363 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 363 Y C 0.677 176.703 175.900 0.211 0.000 1.094 363 Y CA -0.047 58.138 58.100 0.141 0.000 1.126 363 Y CB 2.537 41.018 38.460 0.035 0.000 1.217 363 Y HN 1.248 nan 8.280 nan 0.000 0.462 364 A N 1.630 124.734 122.820 0.473 0.000 2.466 364 A HA 0.763 5.083 4.320 -0.001 0.000 0.284 364 A C -1.016 176.793 177.584 0.374 0.000 1.049 364 A CA -0.552 51.702 52.037 0.362 0.000 0.760 364 A CB 0.247 19.442 19.000 0.325 0.000 1.274 364 A HN 0.883 nan 8.150 nan 0.000 0.412 365 A N 1.770 124.742 122.820 0.255 0.000 2.388 365 A HA 0.520 4.839 4.320 -0.001 0.000 0.257 365 A C 0.070 177.771 177.584 0.195 0.000 1.095 365 A CA -0.076 52.076 52.037 0.192 0.000 0.791 365 A CB 0.169 19.227 19.000 0.096 0.000 1.029 365 A HN 0.787 nan 8.150 nan 0.000 0.489 366 D N 1.814 122.308 120.400 0.157 0.000 2.470 366 D HA 0.119 4.759 4.640 -0.001 0.000 0.226 366 D C 1.031 177.419 176.300 0.148 0.000 1.196 366 D CA 0.129 54.249 54.000 0.201 0.000 0.979 366 D CB 0.184 41.064 40.800 0.134 0.000 1.059 366 D HN 0.505 nan 8.370 nan 0.000 0.515 367 K N 1.999 122.469 120.400 0.117 0.000 2.152 367 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 367 K C 1.585 178.231 176.600 0.078 0.000 1.048 367 K CA 1.064 57.390 56.287 0.065 0.000 0.933 367 K CB 0.198 32.722 32.500 0.041 0.000 0.721 367 K HN 0.552 nan 8.250 nan 0.000 0.447 368 E N 1.026 121.288 120.200 0.102 0.000 2.038 368 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 368 E C 1.899 178.571 176.600 0.120 0.000 1.000 368 E CA 2.083 58.542 56.400 0.099 0.000 0.803 368 E CB -0.028 29.732 29.700 0.100 0.000 0.750 368 E HN 0.269 nan 8.360 nan 0.000 0.448 369 S N -0.993 114.802 115.700 0.158 0.000 2.461 369 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 369 S C 1.966 176.762 174.600 0.326 0.000 1.005 369 S CA 1.137 59.461 58.200 0.205 0.000 0.942 369 S CB -0.231 63.083 63.200 0.189 0.000 0.776 369 S HN 0.234 nan 8.310 nan 0.000 0.514 370 T N 1.866 116.564 114.554 0.241 0.000 2.951 370 T HA 0.027 4.377 4.350 -0.001 0.000 0.268 370 T C 1.946 176.708 174.700 0.105 0.000 1.073 370 T CA 1.021 63.191 62.100 0.115 0.000 1.134 370 T CB -0.202 68.626 68.868 -0.066 0.000 0.884 370 T HN 0.333 nan 8.240 nan 0.000 0.479 371 Q N 1.194 121.047 119.800 0.089 0.000 2.020 371 Q HA 0.011 4.350 4.340 -0.001 0.000 0.198 371 Q C 2.321 178.399 176.000 0.131 0.000 0.974 371 Q CA 1.174 57.018 55.803 0.069 0.000 0.829 371 Q CB -0.350 28.416 28.738 0.047 0.000 0.894 371 Q HN 0.467 nan 8.270 nan 0.000 0.433 372 K N 0.184 120.675 120.400 0.152 0.000 2.286 372 K HA -0.144 4.175 4.320 -0.001 0.000 0.203 372 K C 1.749 178.506 176.600 0.261 0.000 1.045 372 K CA 1.156 57.545 56.287 0.171 0.000 0.935 372 K CB 0.054 32.641 32.500 0.145 0.000 0.737 372 K HN 0.138 nan 8.250 nan 0.000 0.460 373 A N 0.296 123.315 122.820 0.332 0.000 1.861 373 A HA 0.026 4.346 4.320 -0.001 0.000 0.212 373 A C 2.523 180.421 177.584 0.522 0.000 1.199 373 A CA 1.210 53.537 52.037 0.483 0.000 0.613 373 A CB -1.165 18.183 19.000 0.579 0.000 0.846 373 A HN 0.363 nan 8.150 nan 0.000 0.446 374 F N 0.419 120.621 119.950 0.420 0.000 2.202 374 F HA -0.175 4.352 4.527 -0.001 0.000 0.301 374 F C 2.040 177.942 175.800 0.170 0.000 1.082 374 F CA 2.155 60.297 58.000 0.237 0.000 1.313 374 F CB -1.101 37.865 39.000 -0.058 0.000 1.024 374 F HN 0.341 nan 8.300 nan 0.000 0.495 375 D N 0.060 120.549 120.400 0.149 0.000 2.084 375 D HA -0.022 4.617 4.640 -0.001 0.000 0.196 375 D C 2.588 178.949 176.300 0.102 0.000 0.985 375 D CA 1.733 55.795 54.000 0.103 0.000 0.826 375 D CB -1.170 39.684 40.800 0.091 0.000 0.978 375 D HN 0.377 nan 8.370 nan 0.000 0.456 376 G N 1.291 110.171 108.800 0.134 0.000 2.434 376 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.214 376 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.214 376 G C 1.593 176.499 174.900 0.009 0.000 1.202 376 G CA 0.244 45.374 45.100 0.050 0.000 0.788 376 G HN 0.161 nan 8.290 nan 0.000 0.539 377 I N 1.631 122.253 120.570 0.088 0.000 2.315 377 I HA -0.159 4.010 4.170 -0.001 0.000 0.251 377 I C 2.817 178.986 176.117 0.086 0.000 1.125 377 I CA 1.466 62.816 61.300 0.084 0.000 1.392 377 I CB -1.392 36.751 38.000 0.238 0.000 1.065 377 I HN 0.117 nan 8.210 nan 0.000 0.424 378 T N 1.072 115.684 114.554 0.097 0.000 2.674 378 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 378 T C 1.657 176.378 174.700 0.036 0.000 1.039 378 T CA 1.835 63.975 62.100 0.067 0.000 1.150 378 T CB -0.282 68.620 68.868 0.058 0.000 0.864 378 T HN 0.332 nan 8.240 nan 0.000 0.427 379 N N 0.766 119.479 118.700 0.021 0.000 2.205 379 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 379 N C 1.695 177.201 175.510 -0.007 0.000 1.015 379 N CA 0.945 53.997 53.050 0.004 0.000 0.862 379 N CB -0.140 38.344 38.487 -0.005 0.000 0.986 379 N HN 0.424 nan 8.380 nan 0.000 0.429 380 K N 0.762 121.148 120.400 -0.023 0.000 2.009 380 K HA -0.104 4.215 4.320 -0.001 0.000 0.210 380 K C 1.628 178.231 176.600 0.006 0.000 1.049 380 K CA 1.189 57.459 56.287 -0.028 0.000 0.929 380 K CB -0.226 32.238 32.500 -0.060 0.000 0.714 380 K HN -0.049 nan 8.250 nan 0.000 0.440 381 V N 2.176 122.105 119.914 0.024 0.000 2.343 381 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 381 V C 1.998 178.112 176.094 0.033 0.000 1.051 381 V CA 2.044 64.368 62.300 0.040 0.000 1.036 381 V CB -0.713 31.143 31.823 0.054 0.000 0.654 381 V HN 0.430 nan 8.190 nan 0.000 0.451 382 N N 0.029 118.743 118.700 0.024 0.000 2.106 382 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 382 N C 2.140 177.658 175.510 0.014 0.000 1.029 382 N CA 1.701 54.760 53.050 0.016 0.000 0.848 382 N CB -0.596 37.898 38.487 0.012 0.000 1.007 382 N HN 0.342 nan 8.380 nan 0.000 0.423 383 S N 0.462 116.170 115.700 0.013 0.000 2.365 383 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 383 S C 2.200 176.818 174.600 0.029 0.000 1.039 383 S CA 0.896 59.105 58.200 0.015 0.000 1.033 383 S CB -0.445 62.761 63.200 0.009 0.000 0.887 383 S HN 0.088 nan 8.310 nan 0.000 0.447 384 V N 1.734 121.672 119.914 0.039 0.000 2.380 384 V HA -0.216 3.903 4.120 -0.001 0.000 0.251 384 V C 1.848 177.983 176.094 0.069 0.000 1.063 384 V CA 1.691 64.033 62.300 0.069 0.000 1.055 384 V CB -0.623 31.248 31.823 0.080 0.000 0.657 384 V HN 0.433 nan 8.190 nan 0.000 0.455 385 I N -0.771 119.819 120.570 0.033 0.000 2.490 385 I HA -0.093 4.076 4.170 -0.001 0.000 0.234 385 I C 2.352 178.446 176.117 -0.039 0.000 1.066 385 I CA 0.904 62.194 61.300 -0.017 0.000 1.405 385 I CB -0.667 37.321 38.000 -0.019 0.000 1.191 385 I HN 0.168 nan 8.210 nan 0.000 0.433 386 E N 1.293 121.479 120.200 -0.023 0.000 2.284 386 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 386 E C 1.728 178.315 176.600 -0.022 0.000 1.008 386 E CA 1.078 57.462 56.400 -0.025 0.000 0.829 386 E CB -0.094 29.599 29.700 -0.012 0.000 0.744 386 E HN 0.395 nan 8.360 nan 0.000 0.491 387 K N -0.005 120.391 120.400 -0.008 0.000 2.379 387 K HA 0.065 4.385 4.320 -0.001 0.000 0.194 387 K C 0.614 177.214 176.600 -0.000 0.000 1.031 387 K CA -0.206 56.085 56.287 0.007 0.000 1.037 387 K CB 0.099 32.617 32.500 0.030 0.000 0.824 387 K HN 0.071 nan 8.250 nan 0.000 0.516 388 M N 2.225 121.801 119.600 -0.040 0.000 2.260 388 M HA -0.052 4.428 4.480 -0.001 0.000 0.348 388 M C -0.163 176.070 176.300 -0.111 0.000 1.342 388 M CA 0.585 55.821 55.300 -0.107 0.000 1.040 388 M CB -0.080 32.388 32.600 -0.221 0.000 1.810 388 M HN -0.004 nan 8.290 nan 0.000 0.453 389 N N 2.136 120.772 118.700 -0.106 0.000 2.499 389 N HA 0.343 5.082 4.740 -0.001 0.000 0.281 389 N C -1.357 174.072 175.510 -0.135 0.000 1.098 389 N CA -0.236 52.765 53.050 -0.082 0.000 0.979 389 N CB 0.700 39.173 38.487 -0.024 0.000 1.121 389 N HN 0.725 nan 8.380 nan 0.000 0.466 390 T N 1.831 116.326 114.554 -0.098 0.000 3.031 390 T HA 0.266 4.616 4.350 -0.001 0.000 0.305 390 T C -1.191 173.479 174.700 -0.050 0.000 0.985 390 T CA -0.531 61.506 62.100 -0.104 0.000 1.008 390 T CB 0.933 69.730 68.868 -0.117 0.000 1.005 390 T HN 0.555 nan 8.240 nan 0.000 0.444 391 Q N 2.420 122.196 119.800 -0.040 0.000 2.572 391 Q HA 0.579 4.919 4.340 -0.001 0.000 0.284 391 Q C -1.088 174.940 176.000 0.047 0.000 1.091 391 Q CA -1.064 54.751 55.803 0.021 0.000 0.840 391 Q CB 1.985 30.741 28.738 0.030 0.000 1.433 391 Q HN 0.710 nan 8.270 nan 0.000 0.471 392 F N 0.651 120.583 119.950 -0.030 0.000 2.412 392 F HA 0.485 5.011 4.527 -0.001 0.000 0.348 392 F C -0.219 175.569 175.800 -0.020 0.000 1.102 392 F CA 0.381 58.366 58.000 -0.026 0.000 1.196 392 F CB 0.483 39.472 39.000 -0.019 0.000 1.144 392 F HN 0.628 nan 8.300 nan 0.000 0.541 393 E N 3.722 123.603 120.200 -0.531 0.000 2.378 393 E HA 0.670 5.019 4.350 -0.001 0.000 0.283 393 E C -1.997 174.366 176.600 -0.396 0.000 0.979 393 E CA -0.568 55.679 56.400 -0.254 0.000 0.795 393 E CB 0.953 30.582 29.700 -0.118 0.000 1.221 393 E HN 1.098 nan 8.360 nan 0.000 0.428 394 A N 1.231 123.960 122.820 -0.151 0.000 2.276 394 A HA 0.664 4.984 4.320 -0.001 0.000 0.316 394 A C 0.926 178.487 177.584 -0.039 0.000 1.229 394 A CA -0.074 51.899 52.037 -0.106 0.000 0.851 394 A CB 0.993 19.991 19.000 -0.004 0.000 1.165 394 A HN 1.100 nan 8.150 nan 0.000 0.513 395 V N 2.649 122.533 119.914 -0.050 0.000 2.599 395 V HA 0.097 4.217 4.120 -0.001 0.000 0.245 395 V C 1.573 177.678 176.094 0.019 0.000 1.046 395 V CA 1.431 63.724 62.300 -0.011 0.000 1.065 395 V CB -0.626 31.181 31.823 -0.026 0.000 0.703 395 V HN 0.925 nan 8.190 nan 0.000 0.464 396 G N 2.417 111.220 108.800 0.005 0.000 2.325 396 G HA2 0.508 4.468 3.960 -0.001 0.000 0.298 396 G HA3 0.508 4.468 3.960 -0.001 0.000 0.298 396 G C -0.287 174.615 174.900 0.002 0.000 1.134 396 G CA -0.342 44.767 45.100 0.016 0.000 0.876 396 G HN 0.353 nan 8.290 nan 0.000 0.452 397 K N 1.606 121.995 120.400 -0.019 0.000 2.331 397 K HA 0.640 4.960 4.320 -0.001 0.000 0.238 397 K C -0.959 175.464 176.600 -0.295 0.000 1.058 397 K CA -0.928 55.269 56.287 -0.150 0.000 0.871 397 K CB 2.011 34.360 32.500 -0.253 0.000 1.292 397 K HN 0.344 nan 8.250 nan 0.000 0.470 398 E N 0.661 120.570 120.200 -0.486 0.000 2.195 398 E HA 0.490 4.839 4.350 -0.001 0.000 0.271 398 E C -1.070 175.098 176.600 -0.720 0.000 0.923 398 E CA -0.616 55.527 56.400 -0.427 0.000 0.790 398 E CB 1.271 30.789 29.700 -0.303 0.000 1.155 398 E HN 0.390 nan 8.360 nan 0.000 0.402 399 F N 0.214 120.143 119.950 -0.034 0.000 2.565 399 F HA 0.214 4.741 4.527 -0.001 0.000 0.313 399 F C 0.882 176.684 175.800 0.004 0.000 1.091 399 F CA -0.947 57.045 58.000 -0.013 0.000 0.915 399 F CB 1.726 40.723 39.000 -0.005 0.000 1.208 399 F HN 0.304 nan 8.300 nan 0.000 0.453 400 S N 0.566 116.389 115.700 0.205 0.000 2.617 400 S HA 0.094 4.564 4.470 -0.001 0.000 0.259 400 S C 0.852 175.535 174.600 0.138 0.000 1.301 400 S CA -0.306 57.986 58.200 0.154 0.000 0.984 400 S CB 0.683 63.972 63.200 0.148 0.000 0.954 400 S HN 0.707 nan 8.310 nan 0.000 0.572 401 N N -0.401 118.365 118.700 0.110 0.000 2.453 401 N HA 0.055 4.795 4.740 -0.001 0.000 0.183 401 N C 0.705 176.254 175.510 0.064 0.000 1.041 401 N CA 0.663 53.761 53.050 0.080 0.000 0.900 401 N CB -0.373 38.156 38.487 0.070 0.000 0.961 401 N HN 0.551 nan 8.380 nan 0.000 0.443 402 L N 0.418 121.685 121.223 0.073 0.000 2.872 402 L HA 0.264 4.604 4.340 -0.001 0.000 0.245 402 L C 0.004 176.908 176.870 0.057 0.000 1.211 402 L CA 0.507 55.380 54.840 0.056 0.000 1.013 402 L CB -0.191 41.901 42.059 0.055 0.000 1.326 402 L HN 0.179 nan 8.230 nan 0.000 0.525 403 E N -0.946 119.296 120.200 0.071 0.000 2.869 403 E HA 0.036 4.385 4.350 -0.001 0.000 0.207 403 E C 0.913 177.498 176.600 -0.026 0.000 0.986 403 E CA -0.264 56.176 56.400 0.067 0.000 1.131 403 E CB 0.803 30.616 29.700 0.189 0.000 1.098 403 E HN -0.059 nan 8.360 nan 0.000 0.459 404 K N 1.255 121.636 120.400 -0.031 0.000 2.044 404 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 404 K C 1.837 178.355 176.600 -0.136 0.000 1.049 404 K CA 1.369 57.611 56.287 -0.075 0.000 0.927 404 K CB -0.084 32.394 32.500 -0.038 0.000 0.713 404 K HN 0.104 nan 8.250 nan 0.000 0.443 405 R N -0.145 120.295 120.500 -0.100 0.000 2.080 405 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 405 R C 2.247 178.444 176.300 -0.171 0.000 1.137 405 R CA 1.504 57.539 56.100 -0.108 0.000 0.943 405 R CB -0.695 29.567 30.300 -0.063 0.000 0.846 405 R HN 0.110 nan 8.270 nan 0.000 0.431 406 L N 1.642 122.760 121.223 -0.176 0.000 2.013 406 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 406 L C 2.230 178.719 176.870 -0.636 0.000 1.073 406 L CA 2.001 56.699 54.840 -0.237 0.000 0.753 406 L CB -0.635 41.381 42.059 -0.071 0.000 0.890 406 L HN 0.243 nan 8.230 nan 0.000 0.432 407 E N -0.905 118.678 120.200 -1.028 0.000 2.118 407 E HA -0.307 4.042 4.350 -0.001 0.000 0.195 407 E C 1.965 178.195 176.600 -0.617 0.000 0.992 407 E CA 1.533 57.038 56.400 -1.492 0.000 0.804 407 E CB -0.183 29.001 29.700 -0.859 0.000 0.741 407 E HN 0.664 nan 8.360 nan 0.000 0.458 408 N N 0.059 118.544 118.700 -0.358 0.000 2.171 408 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 408 N C 1.920 177.335 175.510 -0.158 0.000 1.021 408 N CA 0.790 53.723 53.050 -0.196 0.000 0.854 408 N CB -0.199 38.207 38.487 -0.135 0.000 0.994 408 N HN 0.175 nan 8.380 nan 0.000 0.426 409 L N 1.060 122.183 121.223 -0.166 0.000 2.043 409 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 409 L C 1.855 178.679 176.870 -0.076 0.000 1.075 409 L CA 1.942 56.719 54.840 -0.105 0.000 0.752 409 L CB -0.950 41.057 42.059 -0.086 0.000 0.891 409 L HN 0.386 nan 8.230 nan 0.000 0.432 410 N N -0.699 117.938 118.700 -0.105 0.000 2.188 410 N HA -0.267 4.473 4.740 -0.001 0.000 0.184 410 N C 1.966 177.487 175.510 0.017 0.000 1.018 410 N CA 1.568 54.620 53.050 0.004 0.000 0.858 410 N CB -0.263 38.283 38.487 0.099 0.000 0.989 410 N HN 0.450 nan 8.380 nan 0.000 0.426 411 K N 0.914 121.290 120.400 -0.039 0.000 2.001 411 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 411 K C 2.065 178.658 176.600 -0.012 0.000 1.048 411 K CA 1.295 57.575 56.287 -0.012 0.000 0.932 411 K CB -0.243 32.236 32.500 -0.036 0.000 0.715 411 K HN 0.128 nan 8.250 nan 0.000 0.437 412 K N 0.577 120.953 120.400 -0.040 0.000 2.211 412 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 412 K C 2.192 178.756 176.600 -0.059 0.000 1.047 412 K CA 1.403 57.660 56.287 -0.050 0.000 0.935 412 K CB -0.086 32.375 32.500 -0.064 0.000 0.728 412 K HN 0.241 nan 8.250 nan 0.000 0.452 413 M N 0.494 120.074 119.600 -0.034 0.000 2.132 413 M HA -0.151 4.328 4.480 -0.001 0.000 0.263 413 M C 1.412 177.744 176.300 0.054 0.000 1.065 413 M CA 1.629 56.910 55.300 -0.032 0.000 1.122 413 M CB -0.074 32.559 32.600 0.054 0.000 1.365 413 M HN 0.175 nan 8.290 nan 0.000 0.411 414 E N 0.711 120.981 120.200 0.117 0.000 2.047 414 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 414 E C 1.638 178.328 176.600 0.150 0.000 0.987 414 E CA 1.389 57.898 56.400 0.182 0.000 0.799 414 E CB -0.582 29.191 29.700 0.121 0.000 0.752 414 E HN 0.553 nan 8.360 nan 0.000 0.449 415 D N 0.361 120.801 120.400 0.067 0.000 2.104 415 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 415 D C 1.993 178.304 176.300 0.019 0.000 0.994 415 D CA 1.503 55.532 54.000 0.048 0.000 0.830 415 D CB -0.739 40.066 40.800 0.008 0.000 0.959 415 D HN 0.303 nan 8.370 nan 0.000 0.452 416 G N 0.033 108.790 108.800 -0.072 0.000 2.476 416 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 416 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 416 G C 1.391 176.189 174.900 -0.169 0.000 1.164 416 G CA 0.501 45.484 45.100 -0.194 0.000 0.768 416 G HN 0.200 nan 8.290 nan 0.000 0.560 417 F N -0.075 119.906 119.950 0.052 0.000 2.325 417 F HA 0.177 4.704 4.527 -0.001 0.000 0.299 417 F C 2.330 178.246 175.800 0.194 0.000 1.090 417 F CA 0.285 58.346 58.000 0.102 0.000 1.392 417 F CB -0.425 38.694 39.000 0.199 0.000 1.053 417 F HN 0.114 nan 8.300 nan 0.000 0.521 418 L N 0.107 121.530 121.223 0.335 0.000 2.044 418 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 418 L C 1.876 178.865 176.870 0.199 0.000 1.075 418 L CA 1.810 56.829 54.840 0.297 0.000 0.747 418 L CB -0.727 41.476 42.059 0.241 0.000 0.903 418 L HN -0.099 nan 8.230 nan 0.000 0.435 419 D N -0.892 119.571 120.400 0.105 0.000 2.144 419 D HA -0.167 4.472 4.640 -0.001 0.000 0.199 419 D C 2.314 178.639 176.300 0.042 0.000 0.984 419 D CA 1.458 55.487 54.000 0.049 0.000 0.834 419 D CB -0.277 40.511 40.800 -0.021 0.000 0.955 419 D HN 0.262 nan 8.370 nan 0.000 0.465 420 V N -0.348 119.567 119.914 0.002 0.000 2.255 420 V HA -0.183 3.937 4.120 -0.001 0.000 0.243 420 V C 2.053 178.104 176.094 -0.072 0.000 1.038 420 V CA 1.314 63.552 62.300 -0.102 0.000 1.008 420 V CB -0.641 31.038 31.823 -0.239 0.000 0.645 420 V HN 0.278 nan 8.190 nan 0.000 0.449 421 W N 0.148 121.540 121.300 0.153 0.000 2.392 421 W HA -0.159 4.500 4.660 -0.001 0.000 0.279 421 W C 2.575 179.133 176.519 0.064 0.000 1.225 421 W CA 1.365 58.789 57.345 0.131 0.000 1.233 421 W CB -0.601 28.950 29.460 0.152 0.000 1.122 421 W HN 0.149 nan 8.180 nan 0.000 0.561 422 T N -0.465 114.235 114.554 0.244 0.000 2.639 422 T HA -0.277 4.072 4.350 -0.001 0.000 0.261 422 T C 1.326 176.080 174.700 0.090 0.000 1.053 422 T CA 1.538 63.697 62.100 0.099 0.000 1.158 422 T CB -0.929 67.976 68.868 0.062 0.000 0.863 422 T HN 0.055 nan 8.240 nan 0.000 0.413 423 Y N 2.825 123.113 120.300 -0.020 0.000 1.967 423 Y HA -0.339 4.210 4.550 -0.001 0.000 0.260 423 Y C 2.402 178.281 175.900 -0.034 0.000 1.181 423 Y CA 2.061 60.138 58.100 -0.039 0.000 1.097 423 Y CB -0.806 37.623 38.460 -0.052 0.000 0.934 423 Y HN 0.172 nan 8.280 nan 0.000 0.492 424 N N -0.082 118.711 118.700 0.154 0.000 2.036 424 N HA -0.292 4.448 4.740 -0.001 0.000 0.199 424 N C 1.900 177.425 175.510 0.024 0.000 1.036 424 N CA 2.123 55.215 53.050 0.070 0.000 0.870 424 N CB -1.083 37.445 38.487 0.069 0.000 1.055 424 N HN 0.555 nan 8.380 nan 0.000 0.436 425 A N 0.269 123.114 122.820 0.042 0.000 1.930 425 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 425 A C 2.203 179.673 177.584 -0.190 0.000 1.175 425 A CA 1.581 53.552 52.037 -0.111 0.000 0.627 425 A CB -0.547 18.210 19.000 -0.405 0.000 0.815 425 A HN 0.352 nan 8.150 nan 0.000 0.443 426 E N -0.145 119.943 120.200 -0.187 0.000 2.110 426 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 426 E C 1.898 178.374 176.600 -0.207 0.000 0.988 426 E CA 1.057 57.339 56.400 -0.197 0.000 0.804 426 E CB -0.150 29.443 29.700 -0.178 0.000 0.745 426 E HN 0.589 nan 8.360 nan 0.000 0.458 427 L N -0.153 120.913 121.223 -0.262 0.000 2.095 427 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 427 L C 2.431 179.217 176.870 -0.141 0.000 1.080 427 L CA 0.537 55.230 54.840 -0.245 0.000 0.759 427 L CB -0.431 41.418 42.059 -0.350 0.000 0.914 427 L HN 0.270 nan 8.230 nan 0.000 0.439 428 L N -0.404 120.758 121.223 -0.102 0.000 2.189 428 L HA -0.192 4.148 4.340 -0.001 0.000 0.214 428 L C 2.240 179.082 176.870 -0.046 0.000 1.097 428 L CA 1.229 56.042 54.840 -0.046 0.000 0.764 428 L CB -0.148 41.914 42.059 0.006 0.000 0.900 428 L HN -0.078 nan 8.230 nan 0.000 0.436 429 V N -0.823 119.047 119.914 -0.073 0.000 2.302 429 V HA -0.240 3.880 4.120 -0.001 0.000 0.243 429 V C 2.336 178.394 176.094 -0.060 0.000 1.036 429 V CA 1.630 63.893 62.300 -0.063 0.000 1.020 429 V CB -0.252 31.521 31.823 -0.085 0.000 0.657 429 V HN 0.354 nan 8.190 nan 0.000 0.453 430 L N -0.832 120.343 121.223 -0.080 0.000 1.933 430 L HA -0.180 4.160 4.340 -0.001 0.000 0.220 430 L C 1.481 178.318 176.870 -0.055 0.000 1.078 430 L CA 1.486 56.283 54.840 -0.072 0.000 0.773 430 L CB -0.651 41.352 42.059 -0.092 0.000 0.890 430 L HN 0.303 nan 8.230 nan 0.000 0.434 431 M N -0.025 119.539 119.600 -0.060 0.000 2.243 431 M HA -0.111 4.368 4.480 -0.001 0.000 0.309 431 M C 0.993 177.273 176.300 -0.034 0.000 1.050 431 M CA 0.617 55.892 55.300 -0.043 0.000 1.139 431 M CB 0.205 32.778 32.600 -0.044 0.000 1.457 431 M HN 0.241 nan 8.290 nan 0.000 0.440 432 E N -0.870 119.315 120.200 -0.025 0.000 4.289 432 E HA -0.209 4.140 4.350 -0.001 0.000 0.351 432 E C 0.606 177.198 176.600 -0.013 0.000 0.606 432 E CA 1.644 58.030 56.400 -0.023 0.000 1.464 432 E CB -1.217 28.471 29.700 -0.021 0.000 1.831 432 E HN 0.841 nan 8.360 nan 0.000 0.400 433 N N 0.453 119.146 118.700 -0.013 0.000 2.349 433 N HA -0.030 4.709 4.740 -0.001 0.000 0.180 433 N C 1.601 177.113 175.510 0.003 0.000 1.024 433 N CA 1.318 54.366 53.050 -0.003 0.000 0.869 433 N CB -0.201 38.278 38.487 -0.014 0.000 1.022 433 N HN 0.100 nan 8.380 nan 0.000 0.433 434 E N 0.468 120.663 120.200 -0.007 0.000 2.267 434 E HA -0.043 4.307 4.350 -0.001 0.000 0.197 434 E C 1.470 178.083 176.600 0.021 0.000 0.998 434 E CA 1.116 57.515 56.400 -0.002 0.000 0.830 434 E CB -0.001 29.691 29.700 -0.014 0.000 0.751 434 E HN 0.370 nan 8.360 nan 0.000 0.491 435 M N -1.894 117.717 119.600 0.019 0.000 2.545 435 M HA 0.049 4.529 4.480 -0.001 0.000 0.264 435 M C 1.887 178.217 176.300 0.050 0.000 1.155 435 M CA 0.782 56.101 55.300 0.032 0.000 1.162 435 M CB 0.151 32.748 32.600 -0.005 0.000 1.330 435 M HN -0.035 nan 8.290 nan 0.000 0.479 436 T N 1.742 116.319 114.554 0.038 0.000 2.737 436 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 436 T C 1.817 176.622 174.700 0.175 0.000 1.038 436 T CA 1.091 63.234 62.100 0.071 0.000 1.144 436 T CB -0.050 68.860 68.868 0.069 0.000 0.866 436 T HN 0.055 nan 8.240 nan 0.000 0.434 437 L N 1.764 123.065 121.223 0.131 0.000 1.976 437 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 437 L C 2.168 179.107 176.870 0.114 0.000 1.071 437 L CA 1.777 56.686 54.840 0.115 0.000 0.746 437 L CB -0.995 41.076 42.059 0.021 0.000 0.890 437 L HN 0.190 nan 8.230 nan 0.000 0.432 438 D N -1.352 119.122 120.400 0.125 0.000 2.311 438 D HA -0.218 4.421 4.640 -0.001 0.000 0.212 438 D C 2.026 178.438 176.300 0.187 0.000 0.972 438 D CA 0.700 54.821 54.000 0.203 0.000 0.887 438 D CB -0.145 40.801 40.800 0.244 0.000 0.915 438 D HN 0.254 nan 8.370 nan 0.000 0.497 439 F N 1.518 121.431 119.950 -0.063 0.000 2.128 439 F HA -0.155 4.371 4.527 -0.001 0.000 0.295 439 F C 2.327 177.944 175.800 -0.305 0.000 1.100 439 F CA 1.460 59.333 58.000 -0.212 0.000 1.260 439 F CB -0.293 38.562 39.000 -0.240 0.000 1.009 439 F HN 0.024 nan 8.300 nan 0.000 0.476 440 H N -0.578 118.319 119.070 -0.288 0.000 2.293 440 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 440 H C 1.907 176.956 175.328 -0.466 0.000 1.082 440 H CA 1.924 57.720 56.048 -0.420 0.000 1.308 440 H CB -0.811 28.768 29.762 -0.305 0.000 1.375 440 H HN 0.269 nan 8.280 nan 0.000 0.495 441 D N 0.325 120.617 120.400 -0.180 0.000 2.203 441 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 441 D C 2.344 178.456 176.300 -0.314 0.000 0.997 441 D CA 1.506 55.391 54.000 -0.191 0.000 0.863 441 D CB -0.138 40.661 40.800 -0.002 0.000 0.928 441 D HN 0.209 nan 8.370 nan 0.000 0.458 442 S N -1.125 114.216 115.700 -0.598 0.000 2.470 442 S HA -0.015 4.454 4.470 -0.001 0.000 0.225 442 S C 1.695 175.857 174.600 -0.730 0.000 1.006 442 S CA 0.421 57.981 58.200 -1.067 0.000 0.934 442 S CB -0.219 61.930 63.200 -1.751 0.000 0.778 442 S HN 0.203 nan 8.310 nan 0.000 0.517 443 N N 1.291 119.528 118.700 -0.772 0.000 2.216 443 N HA 0.000 4.740 4.740 -0.001 0.000 0.183 443 N C 1.711 176.785 175.510 -0.726 0.000 1.017 443 N CA 1.153 53.705 53.050 -0.830 0.000 0.861 443 N CB -0.578 37.198 38.487 -1.185 0.000 0.986 443 N HN 0.260 nan 8.380 nan 0.000 0.428 444 V N 1.802 121.323 119.914 -0.654 0.000 2.221 444 V HA -0.217 3.902 4.120 -0.001 0.000 0.242 444 V C 2.307 178.309 176.094 -0.153 0.000 1.041 444 V CA 1.722 63.792 62.300 -0.383 0.000 0.995 444 V CB -0.555 31.099 31.823 -0.282 0.000 0.635 444 V HN 0.294 nan 8.190 nan 0.000 0.448 445 K N 0.809 121.144 120.400 -0.108 0.000 2.442 445 K HA -0.215 4.105 4.320 -0.001 0.000 0.200 445 K C 1.487 178.137 176.600 0.084 0.000 1.045 445 K CA 1.967 58.307 56.287 0.088 0.000 0.937 445 K CB -0.418 32.163 32.500 0.134 0.000 0.757 445 K HN 0.443 nan 8.250 nan 0.000 0.474 446 N N -0.443 118.210 118.700 -0.079 0.000 2.376 446 N HA -0.002 4.738 4.740 -0.001 0.000 0.177 446 N C 1.059 176.558 175.510 -0.019 0.000 1.024 446 N CA 0.536 53.543 53.050 -0.071 0.000 0.893 446 N CB 0.013 38.390 38.487 -0.184 0.000 0.980 446 N HN 0.156 nan 8.380 nan 0.000 0.439 447 L N -0.598 120.609 121.223 -0.027 0.000 2.095 447 L HA 0.053 4.392 4.340 -0.001 0.000 0.204 447 L C 1.663 178.615 176.870 0.135 0.000 1.080 447 L CA 1.240 56.095 54.840 0.024 0.000 0.759 447 L CB -0.853 41.180 42.059 -0.044 0.000 0.914 447 L HN 0.192 nan 8.230 nan 0.000 0.439 448 Y N 0.094 120.454 120.300 0.099 0.000 2.365 448 Y HA -0.266 4.284 4.550 -0.001 0.000 0.287 448 Y C 1.794 177.812 175.900 0.197 0.000 1.162 448 Y CA 1.925 60.166 58.100 0.235 0.000 1.260 448 Y CB -0.038 38.627 38.460 0.341 0.000 0.976 448 Y HN 0.328 nan 8.280 nan 0.000 0.548 449 D N -0.949 119.541 120.400 0.149 0.000 2.338 449 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 449 D C 1.913 178.194 176.300 -0.032 0.000 0.997 449 D CA 0.488 54.517 54.000 0.048 0.000 0.880 449 D CB -0.171 40.682 40.800 0.089 0.000 0.980 449 D HN 0.284 nan 8.370 nan 0.000 0.509 450 K N 1.011 121.406 120.400 -0.010 0.000 2.280 450 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 450 K C 1.522 178.068 176.600 -0.090 0.000 1.047 450 K CA 0.709 56.982 56.287 -0.023 0.000 0.942 450 K CB 0.300 32.815 32.500 0.025 0.000 0.739 450 K HN -0.059 nan 8.250 nan 0.000 0.457 451 V N 0.607 120.426 119.914 -0.159 0.000 2.391 451 V HA -0.092 4.028 4.120 -0.001 0.000 0.237 451 V C 2.404 178.139 176.094 -0.598 0.000 1.046 451 V CA 1.283 63.355 62.300 -0.379 0.000 1.053 451 V CB -0.465 31.089 31.823 -0.448 0.000 0.704 451 V HN 0.357 nan 8.190 nan 0.000 0.475 452 R N -0.119 119.994 120.500 -0.646 0.000 2.153 452 R HA -0.249 4.090 4.340 -0.001 0.000 0.252 452 R C 2.078 178.211 176.300 -0.278 0.000 1.158 452 R CA 2.210 58.054 56.100 -0.426 0.000 0.975 452 R CB -0.254 30.000 30.300 -0.078 0.000 0.871 452 R HN 0.413 nan 8.270 nan 0.000 0.450 453 M N -0.270 119.203 119.600 -0.212 0.000 2.595 453 M HA -0.064 4.415 4.480 -0.001 0.000 0.248 453 M C 1.768 177.961 176.300 -0.178 0.000 1.119 453 M CA 1.006 56.213 55.300 -0.155 0.000 1.079 453 M CB 0.252 32.797 32.600 -0.091 0.000 1.472 453 M HN 0.302 nan 8.290 nan 0.000 0.501 454 Q N -0.076 119.576 119.800 -0.246 0.000 2.134 454 Q HA -0.032 4.308 4.340 -0.001 0.000 0.195 454 Q C 1.834 177.629 176.000 -0.342 0.000 0.958 454 Q CA 0.873 56.535 55.803 -0.236 0.000 0.840 454 Q CB 0.290 28.868 28.738 -0.266 0.000 0.918 454 Q HN 0.307 nan 8.270 nan 0.000 0.467 455 L N 0.380 121.288 121.223 -0.525 0.000 2.023 455 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 455 L C 1.169 177.923 176.870 -0.193 0.000 1.073 455 L CA 1.461 55.998 54.840 -0.506 0.000 0.745 455 L CB -0.753 40.884 42.059 -0.703 0.000 0.900 455 L HN 0.247 nan 8.230 nan 0.000 0.435 456 R N -0.279 120.093 120.500 -0.213 0.000 3.992 456 R HA -0.272 4.067 4.340 -0.001 0.000 0.330 456 R C 1.034 177.328 176.300 -0.011 0.000 0.242 456 R CA 1.512 57.529 56.100 -0.138 0.000 1.095 456 R CB -2.126 27.995 30.300 -0.298 0.000 1.002 456 R HN 0.464 nan 8.270 nan 0.000 0.559 457 D N 1.217 121.681 120.400 0.107 0.000 2.339 457 D HA 0.025 4.664 4.640 -0.001 0.000 0.217 457 D C 0.901 177.406 176.300 0.341 0.000 1.050 457 D CA 0.341 54.470 54.000 0.214 0.000 0.856 457 D CB -0.435 40.508 40.800 0.239 0.000 0.922 457 D HN 0.273 nan 8.370 nan 0.000 0.518 458 N N 0.250 119.187 118.700 0.396 0.000 2.519 458 N HA -0.021 4.719 4.740 -0.001 0.000 0.186 458 N C 0.517 176.159 175.510 0.219 0.000 1.062 458 N CA 0.834 54.168 53.050 0.473 0.000 0.910 458 N CB 0.362 39.242 38.487 0.655 0.000 0.958 458 N HN 0.433 nan 8.380 nan 0.000 0.445 459 V N -3.400 116.465 119.914 -0.082 0.000 3.216 459 V HA 0.491 4.611 4.120 -0.001 0.000 0.302 459 V C -0.918 174.885 176.094 -0.485 0.000 1.286 459 V CA -1.403 60.623 62.300 -0.456 0.000 1.048 459 V CB 2.349 33.781 31.823 -0.652 0.000 1.081 459 V HN 0.052 nan 8.190 nan 0.000 0.442 460 K N 0.574 120.572 120.400 -0.669 0.000 2.110 460 K HA 0.616 4.936 4.320 -0.001 0.000 0.263 460 K C -0.594 175.861 176.600 -0.242 0.000 0.975 460 K CA -0.462 55.576 56.287 -0.415 0.000 0.895 460 K CB 2.548 34.788 32.500 -0.433 0.000 1.060 460 K HN 0.864 nan 8.250 nan 0.000 0.448 461 E N 3.120 123.192 120.200 -0.213 0.000 1.993 461 E HA 0.059 4.409 4.350 -0.001 0.000 0.271 461 E C 0.179 176.624 176.600 -0.259 0.000 1.008 461 E CA -0.453 55.730 56.400 -0.363 0.000 0.814 461 E CB 0.445 29.974 29.700 -0.285 0.000 1.098 461 E HN 0.580 nan 8.360 nan 0.000 0.407 462 L N 3.280 124.356 121.223 -0.245 0.000 2.261 462 L HA -0.039 4.301 4.340 -0.001 0.000 0.216 462 L C 1.787 178.602 176.870 -0.092 0.000 1.114 462 L CA 1.753 56.521 54.840 -0.120 0.000 0.777 462 L CB -0.410 41.610 42.059 -0.065 0.000 0.910 462 L HN 0.897 nan 8.230 nan 0.000 0.440 463 G N -0.591 108.132 108.800 -0.128 0.000 2.159 463 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.256 463 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.256 463 G C 0.719 175.614 174.900 -0.009 0.000 0.977 463 G CA 0.589 45.617 45.100 -0.121 0.000 0.652 463 G HN 0.524 nan 8.290 nan 0.000 0.531 464 N N -0.151 118.586 118.700 0.062 0.000 2.187 464 N HA 0.424 5.164 4.740 -0.001 0.000 0.212 464 N C 1.528 177.172 175.510 0.224 0.000 1.152 464 N CA 0.898 54.036 53.050 0.146 0.000 0.872 464 N CB 0.293 38.842 38.487 0.103 0.000 1.025 464 N HN 1.540 nan 8.380 nan 0.000 0.514 465 G N -0.563 108.408 108.800 0.284 0.000 2.278 465 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.210 465 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.210 465 G C -0.157 175.008 174.900 0.442 0.000 1.000 465 G CA -0.012 45.350 45.100 0.437 0.000 0.635 465 G HN 0.424 nan 8.290 nan 0.000 0.495 466 c N 1.095 119.825 118.600 0.217 0.000 2.405 466 c HA 0.790 5.360 4.570 -0.001 0.000 0.365 466 c C 0.105 174.132 174.090 -0.105 0.000 1.233 466 c CA -0.444 55.993 56.329 0.181 0.000 2.230 466 c CB -0.055 42.556 42.510 0.169 0.000 2.443 466 c HN 0.293 nan 8.230 nan 0.000 0.556 467 F N 1.186 121.150 119.950 0.023 0.000 2.469 467 F HA 0.423 4.950 4.527 -0.001 0.000 0.332 467 F C 0.319 176.024 175.800 -0.158 0.000 1.103 467 F CA -0.437 57.475 58.000 -0.148 0.000 0.979 467 F CB 1.004 39.816 39.000 -0.314 0.000 1.137 467 F HN 0.539 nan 8.300 nan 0.000 0.463 468 E N 3.268 123.427 120.200 -0.068 0.000 2.113 468 E HA 0.319 4.668 4.350 -0.001 0.000 0.273 468 E C -1.284 175.198 176.600 -0.196 0.000 0.924 468 E CA -0.690 55.671 56.400 -0.064 0.000 0.764 468 E CB 0.806 30.469 29.700 -0.062 0.000 1.104 468 E HN 0.431 nan 8.360 nan 0.000 0.406 469 F N 3.359 123.221 119.950 -0.146 0.000 2.543 469 F HA 0.018 4.545 4.527 -0.001 0.000 0.375 469 F C 0.502 176.221 175.800 -0.136 0.000 1.075 469 F CA 0.028 57.878 58.000 -0.250 0.000 1.225 469 F CB 0.418 39.234 39.000 -0.307 0.000 1.099 469 F HN 0.614 nan 8.300 nan 0.000 0.561 470 Y N 3.441 123.746 120.300 0.008 0.000 2.581 470 Y HA 0.123 4.673 4.550 -0.001 0.000 0.346 470 Y C 0.201 176.248 175.900 0.245 0.000 1.147 470 Y CA -0.365 57.809 58.100 0.124 0.000 1.353 470 Y CB -1.784 36.777 38.460 0.169 0.000 1.187 470 Y HN 0.658 nan 8.280 nan 0.000 0.505 471 H N -3.763 115.552 119.070 0.408 0.000 2.963 471 H HA 0.421 4.977 4.556 -0.001 0.000 0.255 471 H C -1.259 174.199 175.328 0.216 0.000 1.516 471 H CA -1.433 54.797 56.048 0.302 0.000 1.181 471 H CB 0.576 30.546 29.762 0.347 0.000 1.900 471 H HN -0.350 nan 8.280 nan 0.000 0.686 472 K N 0.294 120.945 120.400 0.418 0.000 2.159 472 K HA 0.565 4.884 4.320 -0.001 0.000 0.266 472 K C -1.169 175.522 176.600 0.152 0.000 0.975 472 K CA -0.529 55.871 56.287 0.189 0.000 0.865 472 K CB 1.804 34.400 32.500 0.159 0.000 1.087 472 K HN 0.644 nan 8.250 nan 0.000 0.446 473 c N 4.754 123.264 118.600 -0.150 0.000 2.801 473 c HA 0.150 4.719 4.570 -0.001 0.000 0.296 473 c C -0.323 173.657 174.090 -0.183 0.000 1.054 473 c CA -0.943 55.202 56.329 -0.308 0.000 1.442 473 c CB -0.747 41.192 42.510 -0.952 0.000 1.860 473 c HN 0.871 nan 8.230 nan 0.000 0.459 474 D N 2.069 122.435 120.400 -0.056 0.000 2.352 474 D HA -0.003 4.636 4.640 -0.001 0.000 0.238 474 D C 0.559 176.829 176.300 -0.050 0.000 1.286 474 D CA -0.053 53.928 54.000 -0.032 0.000 0.923 474 D CB 0.696 41.499 40.800 0.005 0.000 1.146 474 D HN 0.365 nan 8.370 nan 0.000 0.471 475 D N -1.077 119.312 120.400 -0.019 0.000 2.390 475 D HA -0.073 4.566 4.640 -0.001 0.000 0.235 475 D C 1.084 177.360 176.300 -0.039 0.000 1.040 475 D CA 0.649 54.639 54.000 -0.016 0.000 0.923 475 D CB 0.073 40.886 40.800 0.023 0.000 0.886 475 D HN 0.444 nan 8.370 nan 0.000 0.532 476 E N -1.138 119.042 120.200 -0.034 0.000 2.434 476 E HA 0.054 4.404 4.350 -0.001 0.000 0.207 476 E C 1.607 178.187 176.600 -0.034 0.000 0.929 476 E CA 0.036 56.420 56.400 -0.026 0.000 1.001 476 E CB -0.149 29.549 29.700 -0.003 0.000 1.016 476 E HN 0.187 nan 8.360 nan 0.000 0.502 477 c N 0.207 118.776 118.600 -0.051 0.000 2.522 477 c HA 0.056 4.625 4.570 -0.001 0.000 0.280 477 c C 2.242 176.266 174.090 -0.109 0.000 1.303 477 c CA 0.347 56.624 56.329 -0.085 0.000 1.709 477 c CB -0.731 41.681 42.510 -0.162 0.000 2.071 477 c HN 0.360 nan 8.230 nan 0.000 0.492 478 M N 2.075 121.569 119.600 -0.177 0.000 2.163 478 M HA -0.160 4.320 4.480 -0.001 0.000 0.258 478 M C 1.907 178.069 176.300 -0.230 0.000 1.071 478 M CA 2.354 57.512 55.300 -0.237 0.000 1.093 478 M CB -2.421 29.967 32.600 -0.354 0.000 1.285 478 M HN 0.647 nan 8.290 nan 0.000 0.420 479 N N 0.430 119.010 118.700 -0.200 0.000 2.405 479 N HA -0.163 4.576 4.740 -0.001 0.000 0.189 479 N C 1.528 176.977 175.510 -0.102 0.000 1.021 479 N CA 1.976 54.935 53.050 -0.151 0.000 0.891 479 N CB -0.104 38.329 38.487 -0.090 0.000 0.955 479 N HN 0.462 nan 8.380 nan 0.000 0.443 480 S N -1.631 114.029 115.700 -0.067 0.000 2.446 480 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 480 S C 1.845 176.453 174.600 0.013 0.000 1.016 480 S CA 0.572 58.766 58.200 -0.010 0.000 0.943 480 S CB -0.366 62.844 63.200 0.016 0.000 0.786 480 S HN 0.093 nan 8.310 nan 0.000 0.508 481 V N 2.652 122.552 119.914 -0.024 0.000 2.323 481 V HA -0.110 4.009 4.120 -0.001 0.000 0.244 481 V C 2.571 178.558 176.094 -0.179 0.000 1.041 481 V CA 2.050 64.305 62.300 -0.074 0.000 1.025 481 V CB -0.661 31.073 31.823 -0.148 0.000 0.656 481 V HN 0.528 nan 8.190 nan 0.000 0.451 482 K N 0.391 120.579 120.400 -0.353 0.000 2.103 482 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 482 K C 1.990 178.553 176.600 -0.061 0.000 1.048 482 K CA 1.524 57.607 56.287 -0.339 0.000 0.930 482 K CB -0.431 31.792 32.500 -0.461 0.000 0.716 482 K HN 0.280 nan 8.250 nan 0.000 0.444 483 N N 0.389 119.056 118.700 -0.055 0.000 2.417 483 N HA -0.137 4.603 4.740 -0.001 0.000 0.187 483 N C 1.173 176.698 175.510 0.024 0.000 1.027 483 N CA 1.395 54.444 53.050 -0.002 0.000 0.891 483 N CB -0.092 38.394 38.487 -0.003 0.000 0.956 483 N HN 0.473 nan 8.380 nan 0.000 0.442 484 G N -1.475 107.339 108.800 0.023 0.000 2.205 484 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.261 484 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.261 484 G C 0.152 175.082 174.900 0.050 0.000 0.980 484 G CA 0.906 46.030 45.100 0.039 0.000 0.632 484 G HN 0.637 nan 8.290 nan 0.000 0.533 485 T N -1.775 112.814 114.554 0.058 0.000 2.977 485 T HA 0.637 4.987 4.350 -0.001 0.000 0.346 485 T C -0.126 174.647 174.700 0.121 0.000 1.140 485 T CA -0.616 61.530 62.100 0.077 0.000 1.040 485 T CB 1.810 70.708 68.868 0.049 0.000 1.046 485 T HN 0.509 nan 8.240 nan 0.000 0.494 486 Y N 2.456 122.762 120.300 0.010 0.000 2.780 486 Y HA 0.582 5.131 4.550 -0.001 0.000 0.449 486 Y C 0.023 175.966 175.900 0.073 0.000 1.395 486 Y CA -0.329 57.784 58.100 0.023 0.000 1.864 486 Y CB 0.852 39.324 38.460 0.020 0.000 1.728 486 Y HN 0.634 nan 8.280 nan 0.000 0.686 487 D N -0.798 119.338 120.400 -0.441 0.000 3.171 487 D HA -0.028 4.611 4.640 -0.001 0.000 0.240 487 D C -0.518 175.690 176.300 -0.154 0.000 1.432 487 D CA -0.236 53.638 54.000 -0.211 0.000 0.892 487 D CB -1.086 39.618 40.800 -0.159 0.000 1.499 487 D HN 0.455 nan 8.370 nan 0.000 0.597 488 Y N 1.745 122.089 120.300 0.073 0.000 2.352 488 Y HA -0.092 4.457 4.550 -0.001 0.000 0.292 488 Y C 1.847 177.807 175.900 0.101 0.000 1.136 488 Y CA 2.060 60.286 58.100 0.210 0.000 1.227 488 Y CB 0.221 38.831 38.460 0.250 0.000 0.991 488 Y HN 0.250 nan 8.280 nan 0.000 0.545 489 S N -0.784 114.935 115.700 0.032 0.000 2.851 489 S HA 0.079 4.549 4.470 -0.001 0.000 0.227 489 S C 1.167 175.691 174.600 -0.127 0.000 0.958 489 S CA 0.404 58.566 58.200 -0.063 0.000 0.990 489 S CB -0.134 63.083 63.200 0.028 0.000 0.790 489 S HN 0.607 nan 8.310 nan 0.000 0.509 490 K N 0.206 120.507 120.400 -0.165 0.000 2.641 490 K HA 0.256 4.575 4.320 -0.001 0.000 0.222 490 K C 0.485 176.900 176.600 -0.308 0.000 1.474 490 K CA -0.228 55.921 56.287 -0.230 0.000 0.873 490 K CB -0.289 32.059 32.500 -0.253 0.000 1.817 490 K HN 0.228 nan 8.250 nan 0.000 0.419 491 Y N 2.581 122.671 120.300 -0.350 0.000 2.751 491 Y HA -0.064 4.485 4.550 -0.001 0.000 0.310 491 Y C 1.942 177.601 175.900 -0.402 0.000 1.176 491 Y CA 0.996 58.801 58.100 -0.491 0.000 1.360 491 Y CB -0.106 37.852 38.460 -0.836 0.000 0.999 491 Y HN 0.436 nan 8.280 nan 0.000 0.532 492 E N 1.157 121.197 120.200 -0.267 0.000 2.031 492 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 492 E C 0.519 177.027 176.600 -0.153 0.000 0.994 492 E CA 0.455 56.654 56.400 -0.334 0.000 0.800 492 E CB 0.021 29.416 29.700 -0.508 0.000 0.752 492 E HN 0.422 nan 8.360 nan 0.000 0.447 493 E N 0.950 121.060 120.200 -0.150 0.000 2.442 493 E HA -0.115 4.234 4.350 -0.001 0.000 0.262 493 E C -0.619 175.943 176.600 -0.063 0.000 1.004 493 E CA 0.549 56.892 56.400 -0.095 0.000 0.928 493 E CB 0.466 30.102 29.700 -0.108 0.000 0.937 493 E HN 0.261 nan 8.360 nan 0.000 0.446 494 E N 1.296 121.483 120.200 -0.021 0.000 5.797 494 E HA -0.112 4.238 4.350 -0.001 0.000 0.179 494 E C -1.758 174.881 176.600 0.065 0.000 1.242 494 E CA -0.026 56.389 56.400 0.025 0.000 1.321 494 E CB -0.836 28.893 29.700 0.049 0.000 0.988 494 E HN 0.306 nan 8.360 nan 0.000 0.340 495 S N 3.327 119.041 115.700 0.023 0.000 2.519 495 S HA 0.606 5.075 4.470 -0.001 0.000 0.309 495 S C -0.630 173.913 174.600 -0.095 0.000 1.100 495 S CA -0.550 57.651 58.200 0.002 0.000 1.059 495 S CB 1.757 64.965 63.200 0.013 0.000 1.008 495 S HN 0.523 nan 8.310 nan 0.000 0.478 496 K N 0.000 120.238 120.400 -0.271 0.000 2.780 496 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 496 K CA 0.000 56.058 56.287 -0.381 0.000 0.838 496 K CB 0.000 32.329 32.500 -0.285 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543