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 1pv1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVVKEFSVC GGRLIKLSHN SNSTKTSMNV NIYLPKHYYA QDFPRNKRIP DATA SEQUENCE TVFYLSGLTC TPDNASEKAF WQFQADKYGF AIVFPDTSPR GDEVANDPEG DATA SEQUENCE SWDFGQGAGF YLNATQEPYA QHYQMYDYIH KELPQTLDSH FNXXXXXKLD DATA SEQUENCE FLDNVAITGH SMGGYGAICG YLKGYSGKRY KSCSAFAPIV NPSNVPWGQK DATA SEQUENCE AFKGYLGEXX XXWEAYDPCL LIKNIRHVGD DRILIHVGDS DPFLEEHLKP DATA SEQUENCE ELLLEAVKAT SWQDYVEIKK VHGFDHSYYF VSTFVPEHAE FHARNLGLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.343 32.600 -0.429 0.000 1.302 2 K N 2.851 123.196 120.400 -0.091 0.000 2.375 2 K HA 0.790 5.106 4.320 -0.008 0.000 0.249 2 K C -1.731 174.840 176.600 -0.048 0.000 0.942 2 K CA -0.749 55.518 56.287 -0.035 0.000 0.806 2 K CB 2.182 34.687 32.500 0.008 0.000 1.227 2 K HN 0.520 nan 8.250 nan 0.000 0.430 3 V N 4.649 124.564 119.914 0.001 0.000 2.432 3 V HA 0.059 4.174 4.120 -0.008 0.000 0.271 3 V C 0.948 177.060 176.094 0.030 0.000 1.046 3 V CA -0.289 62.026 62.300 0.026 0.000 0.945 3 V CB 1.148 33.011 31.823 0.066 0.000 0.992 3 V HN 0.739 nan 8.190 nan 0.000 0.471 4 V N 3.794 123.732 119.914 0.041 0.000 2.492 4 V HA 0.242 4.357 4.120 -0.008 0.000 0.241 4 V C 0.749 176.853 176.094 0.017 0.000 1.041 4 V CA 1.183 63.506 62.300 0.038 0.000 1.057 4 V CB -0.003 31.856 31.823 0.061 0.000 0.711 4 V HN 0.779 nan 8.190 nan 0.000 0.468 5 K N -0.032 120.384 120.400 0.027 0.000 2.587 5 K HA 0.441 4.756 4.320 -0.008 0.000 0.276 5 K C -1.566 174.990 176.600 -0.073 0.000 0.956 5 K CA -0.372 55.858 56.287 -0.096 0.000 0.857 5 K CB 2.821 35.227 32.500 -0.158 0.000 1.431 5 K HN 0.204 nan 8.250 nan 0.000 0.420 6 E N 1.734 121.782 120.200 -0.253 0.000 2.266 6 E HA 0.510 4.855 4.350 -0.008 0.000 0.268 6 E C -1.221 175.193 176.600 -0.310 0.000 0.879 6 E CA -0.742 55.610 56.400 -0.080 0.000 0.762 6 E CB 1.707 31.413 29.700 0.009 0.000 1.199 6 E HN 0.228 nan 8.360 nan 0.000 0.422 7 F N 0.683 120.678 119.950 0.075 0.000 2.562 7 F HA 0.190 4.712 4.527 -0.008 0.000 0.319 7 F C 0.258 176.105 175.800 0.077 0.000 1.154 7 F CA -1.037 56.999 58.000 0.060 0.000 0.931 7 F CB 1.801 40.834 39.000 0.055 0.000 1.198 7 F HN 0.191 nan 8.300 nan 0.000 0.444 8 S N 1.884 117.704 115.700 0.200 0.000 2.505 8 S HA 0.741 5.206 4.470 -0.008 0.000 0.276 8 S C -0.623 174.082 174.600 0.174 0.000 1.274 8 S CA -0.597 57.690 58.200 0.145 0.000 1.053 8 S CB 0.977 64.205 63.200 0.046 0.000 0.919 8 S HN 0.400 nan 8.310 nan 0.000 0.490 9 V N 2.826 122.876 119.914 0.227 0.000 2.638 9 V HA 0.451 4.566 4.120 -0.008 0.000 0.306 9 V C 0.766 176.969 176.094 0.181 0.000 1.052 9 V CA -0.843 61.560 62.300 0.172 0.000 0.885 9 V CB 0.223 32.124 31.823 0.129 0.000 0.999 9 V HN 1.327 nan 8.190 nan 0.000 0.424 10 C N 3.546 122.894 119.300 0.079 0.000 0.168 10 C HA -0.214 4.241 4.460 -0.008 0.000 0.017 10 C C 2.184 177.214 174.990 0.067 0.000 0.171 10 C CA 1.293 60.332 59.018 0.036 0.000 0.499 10 C CB -1.401 26.314 27.740 -0.041 0.000 3.212 10 C HN 1.322 nan 8.230 nan 0.000 1.118 11 G N 0.639 109.488 108.800 0.081 0.000 3.088 11 G HA2 0.511 4.467 3.960 -0.008 0.000 0.217 11 G HA3 0.511 4.467 3.960 -0.008 0.000 0.217 11 G C 0.441 175.426 174.900 0.141 0.000 1.159 11 G CA 1.492 46.635 45.100 0.073 0.000 0.760 11 G HN 1.337 nan 8.290 nan 0.000 0.550 12 G N -0.469 108.490 108.800 0.265 0.000 3.234 12 G HA2 0.663 4.618 3.960 -0.008 0.000 0.159 12 G HA3 0.663 4.618 3.960 -0.008 0.000 0.159 12 G C -0.761 174.246 174.900 0.178 0.000 1.175 12 G CA -0.815 44.404 45.100 0.198 0.000 0.900 12 G HN 0.144 nan 8.290 nan 0.000 0.621 13 R N -0.954 119.614 120.500 0.113 0.000 2.698 13 R HA 0.431 4.766 4.340 -0.008 0.000 0.275 13 R C -1.871 174.615 176.300 0.310 0.000 1.001 13 R CA -0.722 55.512 56.100 0.223 0.000 0.896 13 R CB 2.399 32.808 30.300 0.182 0.000 1.218 13 R HN 0.361 nan 8.270 nan 0.000 0.462 14 L N 3.781 125.254 121.223 0.417 0.000 2.272 14 L HA 0.535 4.870 4.340 -0.008 0.000 0.289 14 L C -0.999 176.107 176.870 0.393 0.000 1.032 14 L CA -0.081 55.013 54.840 0.423 0.000 0.810 14 L CB 0.922 43.172 42.059 0.319 0.000 1.205 14 L HN 0.515 nan 8.230 nan 0.000 0.422 15 I N 5.452 126.219 120.570 0.328 0.000 2.382 15 I HA 0.350 4.516 4.170 -0.008 0.000 0.286 15 I C -0.323 175.960 176.117 0.276 0.000 1.002 15 I CA -0.708 60.773 61.300 0.302 0.000 1.135 15 I CB 1.259 39.439 38.000 0.300 0.000 1.288 15 I HN 0.514 nan 8.210 nan 0.000 0.448 16 K N 7.331 127.896 120.400 0.274 0.000 2.248 16 K HA 0.637 4.953 4.320 -0.008 0.000 0.281 16 K C -0.839 175.852 176.600 0.152 0.000 1.054 16 K CA -0.368 56.052 56.287 0.221 0.000 0.903 16 K CB 1.350 34.006 32.500 0.260 0.000 1.077 16 K HN 0.452 nan 8.250 nan 0.000 0.474 17 L N 0.871 122.169 121.223 0.125 0.000 2.256 17 L HA 0.536 4.872 4.340 -0.008 0.000 0.261 17 L C -0.143 176.778 176.870 0.086 0.000 1.022 17 L CA -0.819 54.059 54.840 0.064 0.000 0.828 17 L CB 2.036 44.091 42.059 -0.007 0.000 1.374 17 L HN 0.689 nan 8.230 nan 0.000 0.436 18 S N -0.916 114.828 115.700 0.074 0.000 2.550 18 S HA 0.775 5.240 4.470 -0.008 0.000 0.270 18 S C -1.489 173.211 174.600 0.167 0.000 1.145 18 S CA -0.752 57.518 58.200 0.118 0.000 0.852 18 S CB 1.967 65.200 63.200 0.056 0.000 1.119 18 S HN 0.912 nan 8.310 nan 0.000 0.465 19 H N 0.017 119.087 119.070 -0.001 0.000 3.037 19 H HA 0.461 5.013 4.556 -0.007 0.000 0.336 19 H C -2.039 173.301 175.328 0.019 0.000 1.323 19 H CA -0.799 55.248 56.048 -0.002 0.000 1.159 19 H CB 0.493 30.250 29.762 -0.008 0.000 1.882 19 H HN 0.609 nan 8.280 nan 0.000 0.535 20 N N 1.420 120.057 118.700 -0.105 0.000 2.401 20 N HA 0.082 4.817 4.740 -0.008 0.000 0.255 20 N C -0.222 175.178 175.510 -0.182 0.000 1.110 20 N CA -0.071 52.886 53.050 -0.156 0.000 0.949 20 N CB 1.403 39.864 38.487 -0.043 0.000 1.110 20 N HN 0.544 nan 8.380 nan 0.000 0.490 21 S N 1.925 117.457 115.700 -0.280 0.000 2.513 21 S HA 0.200 4.665 4.470 -0.008 0.000 0.276 21 S C 1.087 175.694 174.600 0.011 0.000 1.254 21 S CA -0.625 57.516 58.200 -0.098 0.000 1.053 21 S CB 0.459 63.614 63.200 -0.074 0.000 0.958 21 S HN 0.382 nan 8.310 nan 0.000 0.491 22 N N 3.004 121.750 118.700 0.077 0.000 2.416 22 N HA -0.009 4.727 4.740 -0.008 0.000 0.177 22 N C 1.176 176.738 175.510 0.086 0.000 1.036 22 N CA 0.611 53.703 53.050 0.070 0.000 0.901 22 N CB 0.058 38.587 38.487 0.070 0.000 0.976 22 N HN 0.543 nan 8.380 nan 0.000 0.444 23 S N -0.412 115.365 115.700 0.129 0.000 2.470 23 S HA 0.030 4.495 4.470 -0.008 0.000 0.225 23 S C 1.681 176.337 174.600 0.094 0.000 1.006 23 S CA 0.765 59.048 58.200 0.138 0.000 0.934 23 S CB 0.295 63.625 63.200 0.217 0.000 0.778 23 S HN 0.314 nan 8.310 nan 0.000 0.517 24 T N 0.755 115.338 114.554 0.048 0.000 2.990 24 T HA 0.141 4.487 4.350 -0.008 0.000 0.249 24 T C 0.129 174.867 174.700 0.063 0.000 1.039 24 T CA -0.115 61.975 62.100 -0.016 0.000 1.036 24 T CB 0.168 68.917 68.868 -0.199 0.000 0.994 24 T HN 0.093 nan 8.240 nan 0.000 0.489 25 K N 1.810 122.238 120.400 0.046 0.000 3.069 25 K HA -0.125 4.191 4.320 -0.008 0.000 0.267 25 K C -0.454 176.161 176.600 0.025 0.000 1.082 25 K CA 0.700 57.028 56.287 0.067 0.000 0.782 25 K CB -2.778 29.803 32.500 0.136 0.000 1.230 25 K HN 0.453 nan 8.250 nan 0.000 0.488 26 T N -0.433 114.077 114.554 -0.073 0.000 2.894 26 T HA 0.224 4.570 4.350 -0.008 0.000 0.309 26 T C -0.684 173.909 174.700 -0.179 0.000 1.208 26 T CA -0.505 61.509 62.100 -0.143 0.000 1.016 26 T CB 2.276 71.003 68.868 -0.234 0.000 1.192 26 T HN 0.112 nan 8.240 nan 0.000 0.491 27 S N 2.936 118.543 115.700 -0.155 0.000 2.498 27 S HA 0.389 4.855 4.470 -0.008 0.000 0.281 27 S C -0.054 174.437 174.600 -0.182 0.000 1.265 27 S CA -0.420 57.685 58.200 -0.158 0.000 1.071 27 S CB -0.356 62.789 63.200 -0.092 0.000 0.894 27 S HN 0.445 nan 8.310 nan 0.000 0.491 28 M N 4.435 123.895 119.600 -0.233 0.000 2.578 28 M HA 0.429 4.905 4.480 -0.008 0.000 0.321 28 M C -0.410 175.912 176.300 0.037 0.000 1.182 28 M CA -0.699 54.506 55.300 -0.158 0.000 0.965 28 M CB 1.649 34.092 32.600 -0.261 0.000 1.694 28 M HN 0.576 nan 8.290 nan 0.000 0.461 29 N N 1.256 119.987 118.700 0.051 0.000 2.399 29 N HA 0.685 5.420 4.740 -0.008 0.000 0.295 29 N C -1.271 174.342 175.510 0.172 0.000 1.048 29 N CA -0.276 52.839 53.050 0.108 0.000 0.886 29 N CB 2.290 40.813 38.487 0.060 0.000 1.185 29 N HN 0.330 nan 8.380 nan 0.000 0.487 30 V N 1.885 121.915 119.914 0.194 0.000 2.851 30 V HA 0.365 4.480 4.120 -0.008 0.000 0.307 30 V C -0.773 175.449 176.094 0.214 0.000 1.129 30 V CA -0.964 61.472 62.300 0.226 0.000 0.932 30 V CB 2.375 34.340 31.823 0.236 0.000 1.024 30 V HN 0.540 nan 8.190 nan 0.000 0.426 31 N N 2.867 121.729 118.700 0.270 0.000 2.361 31 N HA 0.764 5.499 4.740 -0.008 0.000 0.302 31 N C -1.091 174.645 175.510 0.377 0.000 1.074 31 N CA -0.368 52.863 53.050 0.300 0.000 0.850 31 N CB 2.457 41.099 38.487 0.258 0.000 1.228 31 N HN 0.818 nan 8.380 nan 0.000 0.491 32 I N 1.256 122.020 120.570 0.323 0.000 2.656 32 I HA 0.320 4.485 4.170 -0.008 0.000 0.292 32 I C -1.748 174.522 176.117 0.254 0.000 1.144 32 I CA -0.918 60.525 61.300 0.238 0.000 1.038 32 I CB 1.546 39.622 38.000 0.126 0.000 1.244 32 I HN 0.442 nan 8.210 nan 0.000 0.420 33 Y N 7.794 128.161 120.300 0.112 0.000 2.335 33 Y HA 0.590 5.136 4.550 -0.007 0.000 0.339 33 Y C -1.401 174.494 175.900 -0.009 0.000 0.987 33 Y CA -0.688 57.479 58.100 0.113 0.000 1.140 33 Y CB 1.063 39.630 38.460 0.179 0.000 1.173 33 Y HN 0.392 nan 8.280 nan 0.000 0.486 34 L N 9.702 130.493 121.223 -0.719 0.000 2.272 34 L HA 0.470 4.806 4.340 -0.008 0.000 0.289 34 L C -2.151 174.203 176.870 -0.861 0.000 1.032 34 L CA -2.038 52.397 54.840 -0.675 0.000 0.810 34 L CB 1.508 43.225 42.059 -0.570 0.000 1.205 34 L HN 0.520 nan 8.230 nan 0.000 0.422 35 P HA 0.093 nan 4.420 nan 0.000 0.277 35 P C 0.108 177.485 177.300 0.128 0.000 1.271 35 P CA -0.661 62.342 63.100 -0.162 0.000 0.795 35 P CB 0.796 32.528 31.700 0.053 0.000 1.101 36 K N 0.790 121.320 120.400 0.217 0.000 2.127 36 K HA -0.223 4.092 4.320 -0.008 0.000 0.208 36 K C 1.618 178.300 176.600 0.136 0.000 1.047 36 K CA 1.698 58.087 56.287 0.171 0.000 0.927 36 K CB -1.078 31.434 32.500 0.019 0.000 0.716 36 K HN 0.469 nan 8.250 nan 0.000 0.450 37 H N -0.774 118.355 119.070 0.099 0.000 2.426 37 H HA -0.143 4.410 4.556 -0.006 0.000 0.298 37 H C 0.546 175.921 175.328 0.079 0.000 1.107 37 H CA 1.048 57.184 56.048 0.146 0.000 1.298 37 H CB -0.361 29.497 29.762 0.160 0.000 1.377 37 H HN 0.196 nan 8.280 nan 0.000 0.519 38 Y N 0.283 120.530 120.300 -0.087 0.000 2.326 38 Y HA 0.006 4.556 4.550 -0.001 0.000 0.333 38 Y C 0.439 176.089 175.900 -0.416 0.000 1.240 38 Y CA -0.374 57.462 58.100 -0.439 0.000 1.365 38 Y CB 0.127 38.104 38.460 -0.805 0.000 1.289 38 Y HN 0.179 nan 8.280 nan 0.000 0.548 39 Y N 0.199 120.334 120.300 -0.274 0.000 4.167 39 Y HA -0.461 4.082 4.550 -0.012 0.000 0.343 39 Y C 1.893 177.719 175.900 -0.124 0.000 1.160 39 Y CA 0.762 58.758 58.100 -0.173 0.000 1.963 39 Y CB -1.949 36.483 38.460 -0.046 0.000 0.922 39 Y HN 0.620 nan 8.280 nan 0.000 0.443 40 A N -0.328 122.501 122.820 0.016 0.000 1.885 40 A HA -0.148 4.168 4.320 -0.008 0.000 0.215 40 A C 1.787 179.350 177.584 -0.036 0.000 1.255 40 A CA 3.797 55.837 52.037 0.006 0.000 0.692 40 A CB -0.551 18.479 19.000 0.050 0.000 0.842 40 A HN 0.656 nan 8.150 nan 0.000 0.465 41 Q N -4.339 115.391 119.800 -0.116 0.000 2.789 41 Q HA 0.051 4.386 4.340 -0.008 0.000 0.182 41 Q C -0.344 175.544 176.000 -0.187 0.000 0.648 41 Q CA 0.803 56.539 55.803 -0.112 0.000 0.889 41 Q CB -0.011 28.706 28.738 -0.035 0.000 0.995 41 Q HN 0.607 nan 8.270 nan 0.000 0.350 42 D N -0.384 119.901 120.400 -0.192 0.000 2.574 42 D HA 0.394 5.029 4.640 -0.008 0.000 0.210 42 D C -0.369 175.612 176.300 -0.532 0.000 1.277 42 D CA 0.418 54.291 54.000 -0.211 0.000 1.121 42 D CB -0.084 40.727 40.800 0.018 0.000 1.192 42 D HN 0.286 nan 8.370 nan 0.000 0.602 43 F N -2.065 117.880 119.950 -0.009 0.000 2.127 43 F HA -0.162 4.359 4.527 -0.008 0.000 0.329 43 F C -2.285 173.513 175.800 -0.003 0.000 1.097 43 F CA -1.008 56.991 58.000 -0.002 0.000 1.135 43 F CB -2.093 36.912 39.000 0.008 0.000 1.669 43 F HN 0.145 nan 8.300 nan 0.000 0.758 44 P HA -0.272 nan 4.420 nan 0.000 0.222 44 P C 0.911 178.246 177.300 0.059 0.000 1.159 44 P CA 2.046 65.169 63.100 0.038 0.000 0.920 44 P CB 0.069 31.798 31.700 0.048 0.000 0.793 45 R N 0.836 121.413 120.500 0.127 0.000 2.630 45 R HA 0.016 4.351 4.340 -0.008 0.000 0.286 45 R C 1.014 177.408 176.300 0.157 0.000 1.391 45 R CA 0.366 56.540 56.100 0.124 0.000 1.027 45 R CB -1.065 29.310 30.300 0.125 0.000 1.099 45 R HN 0.346 nan 8.270 nan 0.000 0.525 46 N N 1.873 120.613 118.700 0.066 0.000 2.182 46 N HA -0.139 4.597 4.740 -0.008 0.000 0.186 46 N C 1.554 177.096 175.510 0.053 0.000 1.036 46 N CA 0.808 53.877 53.050 0.032 0.000 0.850 46 N CB -0.036 38.434 38.487 -0.028 0.000 1.010 46 N HN 0.386 nan 8.380 nan 0.000 0.432 47 K N 1.443 121.864 120.400 0.036 0.000 2.242 47 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 47 K C 1.715 178.318 176.600 0.005 0.000 1.045 47 K CA 1.045 57.343 56.287 0.018 0.000 0.930 47 K CB 0.149 32.662 32.500 0.022 0.000 0.726 47 K HN -0.060 nan 8.250 nan 0.000 0.462 48 R N 1.020 121.545 120.500 0.041 0.000 2.159 48 R HA -0.154 4.181 4.340 -0.008 0.000 0.252 48 R C 0.754 177.055 176.300 0.002 0.000 1.144 48 R CA 1.327 57.450 56.100 0.039 0.000 0.961 48 R CB -1.201 29.155 30.300 0.092 0.000 0.877 48 R HN 0.381 nan 8.270 nan 0.000 0.444 49 I N 3.504 124.075 120.570 0.002 0.000 2.907 49 I HA -0.091 4.075 4.170 -0.008 0.000 0.285 49 I C -1.863 174.167 176.117 -0.146 0.000 1.189 49 I CA -1.028 60.233 61.300 -0.064 0.000 1.376 49 I CB -0.205 37.742 38.000 -0.088 0.000 1.420 49 I HN -0.025 nan 8.210 nan 0.000 0.544 50 P HA 0.295 nan 4.420 nan 0.000 0.279 50 P C -0.516 176.646 177.300 -0.230 0.000 1.282 50 P CA -0.343 62.672 63.100 -0.141 0.000 0.788 50 P CB 0.726 32.380 31.700 -0.076 0.000 1.139 51 T N -0.567 113.822 114.554 -0.275 0.000 2.912 51 T HA 0.454 4.799 4.350 -0.008 0.000 0.299 51 T C -0.931 173.494 174.700 -0.458 0.000 1.052 51 T CA -0.408 61.437 62.100 -0.426 0.000 0.996 51 T CB 1.085 69.601 68.868 -0.586 0.000 1.070 51 T HN -0.006 nan 8.240 nan 0.000 0.465 52 V N 3.046 122.582 119.914 -0.630 0.000 2.459 52 V HA 0.554 4.670 4.120 -0.008 0.000 0.295 52 V C -1.042 174.616 176.094 -0.727 0.000 1.029 52 V CA -0.808 61.087 62.300 -0.675 0.000 0.874 52 V CB 1.172 32.423 31.823 -0.953 0.000 0.985 52 V HN 0.807 nan 8.190 nan 0.000 0.438 53 F N 4.141 123.890 119.950 -0.335 0.000 2.388 53 F HA 0.444 4.966 4.527 -0.007 0.000 0.358 53 F C -0.352 175.270 175.800 -0.295 0.000 1.122 53 F CA -0.460 57.376 58.000 -0.273 0.000 1.056 53 F CB 1.159 40.061 39.000 -0.163 0.000 1.155 53 F HN 0.503 nan 8.300 nan 0.000 0.461 54 Y N 5.429 125.548 120.300 -0.301 0.000 2.385 54 Y HA 0.560 5.106 4.550 -0.008 0.000 0.341 54 Y C -1.018 174.897 175.900 0.026 0.000 0.965 54 Y CA -0.929 57.062 58.100 -0.181 0.000 1.180 54 Y CB 0.574 38.846 38.460 -0.314 0.000 1.139 54 Y HN 0.394 nan 8.280 nan 0.000 0.502 55 L N 6.094 127.088 121.223 -0.382 0.000 2.276 55 L HA 0.423 4.758 4.340 -0.008 0.000 0.286 55 L C 0.306 177.039 176.870 -0.229 0.000 1.061 55 L CA -0.460 54.218 54.840 -0.271 0.000 0.807 55 L CB 1.128 42.828 42.059 -0.599 0.000 1.177 55 L HN 0.608 nan 8.230 nan 0.000 0.429 56 S N 1.131 116.895 115.700 0.107 0.000 2.669 56 S HA 0.555 5.020 4.470 -0.008 0.000 0.270 56 S C 0.452 175.175 174.600 0.205 0.000 1.225 56 S CA -0.504 57.822 58.200 0.210 0.000 0.991 56 S CB 1.651 65.034 63.200 0.304 0.000 0.987 56 S HN 0.752 nan 8.310 nan 0.000 0.552 57 G N -0.196 108.732 108.800 0.213 0.000 2.535 57 G HA2 0.540 4.495 3.960 -0.008 0.000 0.303 57 G HA3 0.540 4.495 3.960 -0.008 0.000 0.303 57 G C -0.417 174.483 174.900 -0.000 0.000 1.237 57 G CA -1.029 44.122 45.100 0.084 0.000 0.986 57 G HN 0.637 nan 8.290 nan 0.000 0.494 58 L N -0.131 121.005 121.223 -0.144 0.000 2.628 58 L HA -0.047 4.288 4.340 -0.008 0.000 0.292 58 L C 1.707 178.526 176.870 -0.084 0.000 1.250 58 L CA 1.262 55.997 54.840 -0.174 0.000 0.892 58 L CB 0.101 41.968 42.059 -0.321 0.000 1.138 58 L HN 0.869 nan 8.230 nan 0.000 0.502 59 T N -0.414 114.113 114.554 -0.046 0.000 8.650 59 T HA -0.217 4.129 4.350 -0.008 0.000 0.321 59 T C 0.498 175.195 174.700 -0.006 0.000 2.013 59 T CA 1.130 63.215 62.100 -0.024 0.000 3.192 59 T CB -0.921 67.899 68.868 -0.081 0.000 2.061 59 T HN 0.714 nan 8.240 nan 0.000 1.035 60 C N 1.889 121.202 119.300 0.021 0.000 2.580 60 C HA 0.687 5.142 4.460 -0.008 0.000 0.371 60 C C 1.196 176.205 174.990 0.032 0.000 1.308 60 C CA -0.089 58.956 59.018 0.046 0.000 2.428 60 C CB 1.133 28.946 27.740 0.123 0.000 2.529 60 C HN 0.655 nan 8.230 nan 0.000 0.657 61 T N 0.074 114.640 114.554 0.021 0.000 2.916 61 T HA 0.403 4.748 4.350 -0.008 0.000 0.292 61 T C -2.055 172.660 174.700 0.026 0.000 1.064 61 T CA -1.334 60.775 62.100 0.015 0.000 1.011 61 T CB 1.476 70.336 68.868 -0.012 0.000 1.152 61 T HN 0.379 nan 8.240 nan 0.000 0.510 62 P HA -0.037 nan 4.420 nan 0.000 0.219 62 P C 0.728 177.956 177.300 -0.120 0.000 1.146 62 P CA 0.871 64.007 63.100 0.059 0.000 0.808 62 P CB 0.166 31.941 31.700 0.125 0.000 0.779 63 D N -1.354 118.969 120.400 -0.128 0.000 2.144 63 D HA -0.123 4.513 4.640 -0.008 0.000 0.200 63 D C 1.689 177.808 176.300 -0.302 0.000 0.978 63 D CA 0.733 54.603 54.000 -0.216 0.000 0.833 63 D CB -0.739 39.971 40.800 -0.151 0.000 0.961 63 D HN 0.224 nan 8.370 nan 0.000 0.470 64 N N 1.188 119.732 118.700 -0.260 0.000 2.020 64 N HA -0.228 4.507 4.740 -0.008 0.000 0.200 64 N C 1.899 177.031 175.510 -0.631 0.000 1.054 64 N CA 1.844 54.669 53.050 -0.374 0.000 0.874 64 N CB -0.293 38.041 38.487 -0.255 0.000 1.075 64 N HN 0.104 nan 8.380 nan 0.000 0.446 65 A N 0.890 123.354 122.820 -0.594 0.000 1.940 65 A HA -0.123 4.192 4.320 -0.008 0.000 0.219 65 A C 2.532 179.684 177.584 -0.721 0.000 1.176 65 A CA 1.828 53.477 52.037 -0.646 0.000 0.631 65 A CB -0.616 18.293 19.000 -0.151 0.000 0.814 65 A HN 0.332 nan 8.150 nan 0.000 0.446 66 S N -0.354 114.786 115.700 -0.933 0.000 2.368 66 S HA -0.166 4.299 4.470 -0.008 0.000 0.225 66 S C 1.801 176.139 174.600 -0.436 0.000 1.030 66 S CA 1.633 59.313 58.200 -0.867 0.000 0.999 66 S CB -0.253 62.496 63.200 -0.753 0.000 0.844 66 S HN 0.745 nan 8.310 nan 0.000 0.459 67 E N 0.526 120.484 120.200 -0.404 0.000 2.216 67 E HA 0.031 4.377 4.350 -0.008 0.000 0.192 67 E C 1.503 177.989 176.600 -0.190 0.000 0.988 67 E CA 0.660 56.890 56.400 -0.284 0.000 0.834 67 E CB 0.147 29.680 29.700 -0.278 0.000 0.772 67 E HN 0.383 nan 8.360 nan 0.000 0.479 68 K N -0.772 119.444 120.400 -0.307 0.000 2.402 68 K HA 0.287 4.602 4.320 -0.008 0.000 0.204 68 K C 1.277 177.703 176.600 -0.289 0.000 1.056 68 K CA 0.285 56.447 56.287 -0.208 0.000 1.069 68 K CB 1.332 33.565 32.500 -0.444 0.000 0.888 68 K HN -0.056 nan 8.250 nan 0.000 0.546 69 A N 0.905 123.564 122.820 -0.269 0.000 2.147 69 A HA 0.102 4.418 4.320 -0.008 0.000 0.211 69 A C 0.238 177.602 177.584 -0.368 0.000 1.160 69 A CA 0.222 52.022 52.037 -0.395 0.000 0.781 69 A CB -0.318 18.555 19.000 -0.211 0.000 0.842 69 A HN 0.310 nan 8.150 nan 0.000 0.475 70 F N -4.054 115.779 119.950 -0.196 0.000 2.988 70 F HA -0.261 4.262 4.527 -0.008 0.000 0.287 70 F C 0.724 176.490 175.800 -0.057 0.000 0.781 70 F CA 0.270 58.184 58.000 -0.144 0.000 1.221 70 F CB -2.801 36.085 39.000 -0.190 0.000 1.392 70 F HN 0.562 nan 8.300 nan 0.000 0.425 71 W N 0.141 121.516 121.300 0.125 0.000 2.374 71 W HA -0.195 4.460 4.660 -0.009 0.000 0.288 71 W C 2.288 178.843 176.519 0.061 0.000 1.218 71 W CA 1.728 59.168 57.345 0.159 0.000 1.245 71 W CB -0.343 29.253 29.460 0.227 0.000 1.126 71 W HN 0.133 nan 8.180 nan 0.000 0.545 72 Q N -0.706 119.128 119.800 0.058 0.000 2.096 72 Q HA -0.262 4.073 4.340 -0.008 0.000 0.208 72 Q C 1.879 177.774 176.000 -0.175 0.000 0.993 72 Q CA 2.130 57.625 55.803 -0.515 0.000 0.862 72 Q CB -1.271 26.974 28.738 -0.823 0.000 0.915 72 Q HN 0.346 nan 8.270 nan 0.000 0.416 73 F N 0.754 120.646 119.950 -0.096 0.000 2.126 73 F HA -0.238 4.285 4.527 -0.005 0.000 0.299 73 F C 2.176 177.976 175.800 0.000 0.000 1.096 73 F CA 1.380 59.358 58.000 -0.038 0.000 1.255 73 F CB 0.113 39.095 39.000 -0.029 0.000 0.997 73 F HN 0.084 nan 8.300 nan 0.000 0.479 74 Q N -0.186 119.777 119.800 0.271 0.000 2.172 74 Q HA -0.048 4.288 4.340 -0.008 0.000 0.200 74 Q C 2.488 178.455 176.000 -0.054 0.000 0.964 74 Q CA 1.148 57.125 55.803 0.290 0.000 0.855 74 Q CB -0.993 28.070 28.738 0.542 0.000 0.918 74 Q HN 0.476 nan 8.270 nan 0.000 0.444 75 A N 1.450 124.104 122.820 -0.276 0.000 1.877 75 A HA -0.208 4.108 4.320 -0.008 0.000 0.216 75 A C 1.729 179.105 177.584 -0.348 0.000 1.186 75 A CA 1.927 53.497 52.037 -0.779 0.000 0.620 75 A CB -0.487 18.496 19.000 -0.028 0.000 0.822 75 A HN 0.211 nan 8.150 nan 0.000 0.443 76 D N -0.949 119.405 120.400 -0.077 0.000 2.149 76 D HA -0.086 4.550 4.640 -0.008 0.000 0.201 76 D C 1.922 178.201 176.300 -0.035 0.000 0.972 76 D CA 1.295 55.301 54.000 0.010 0.000 0.835 76 D CB -0.145 40.589 40.800 -0.110 0.000 0.966 76 D HN 0.544 nan 8.370 nan 0.000 0.476 77 K N -0.901 119.388 120.400 -0.186 0.000 2.211 77 K HA -0.131 4.185 4.320 -0.008 0.000 0.203 77 K C 0.980 177.343 176.600 -0.394 0.000 1.050 77 K CA 1.131 57.231 56.287 -0.313 0.000 0.945 77 K CB 0.079 32.316 32.500 -0.439 0.000 0.732 77 K HN 0.274 nan 8.250 nan 0.000 0.451 78 Y N -1.827 118.435 120.300 -0.063 0.000 2.467 78 Y HA 0.251 4.797 4.550 -0.008 0.000 0.259 78 Y C 0.891 176.658 175.900 -0.222 0.000 1.084 78 Y CA 0.044 58.122 58.100 -0.037 0.000 1.275 78 Y CB 1.692 40.229 38.460 0.129 0.000 1.208 78 Y HN 0.149 nan 8.280 nan 0.000 0.511 79 G N 1.287 109.862 108.800 -0.376 0.000 2.356 79 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.233 79 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.233 79 G C -0.536 174.178 174.900 -0.310 0.000 1.105 79 G CA -0.076 44.475 45.100 -0.915 0.000 0.861 79 G HN 0.292 nan 8.290 nan 0.000 0.493 80 F N -1.049 118.825 119.950 -0.126 0.000 2.577 80 F HA 0.942 5.465 4.527 -0.007 0.000 0.318 80 F C -0.041 175.682 175.800 -0.128 0.000 1.065 80 F CA -2.204 55.718 58.000 -0.131 0.000 0.929 80 F CB 1.223 40.172 39.000 -0.086 0.000 1.237 80 F HN 0.638 nan 8.300 nan 0.000 0.468 81 A N 2.829 125.689 122.820 0.068 0.000 2.303 81 A HA 0.764 5.079 4.320 -0.008 0.000 0.317 81 A C -1.128 176.402 177.584 -0.090 0.000 1.149 81 A CA -0.743 51.236 52.037 -0.098 0.000 0.822 81 A CB 0.894 19.663 19.000 -0.385 0.000 1.131 81 A HN 1.032 nan 8.150 nan 0.000 0.493 82 I N 2.245 122.755 120.570 -0.100 0.000 2.498 82 I HA 0.588 4.754 4.170 -0.008 0.000 0.290 82 I C -1.332 174.451 176.117 -0.557 0.000 1.032 82 I CA -0.664 60.394 61.300 -0.403 0.000 1.073 82 I CB 1.863 39.626 38.000 -0.396 0.000 1.251 82 I HN 0.352 nan 8.210 nan 0.000 0.426 83 V N 7.907 127.387 119.914 -0.724 0.000 2.435 83 V HA 0.417 4.532 4.120 -0.008 0.000 0.290 83 V C -0.796 175.052 176.094 -0.411 0.000 1.030 83 V CA -0.301 61.728 62.300 -0.452 0.000 0.881 83 V CB 1.438 33.045 31.823 -0.359 0.000 0.983 83 V HN 0.505 nan 8.190 nan 0.000 0.445 84 F N 6.837 126.853 119.950 0.109 0.000 2.359 84 F HA 0.441 4.963 4.527 -0.008 0.000 0.370 84 F C -1.948 173.967 175.800 0.192 0.000 1.077 84 F CA -2.284 55.817 58.000 0.167 0.000 1.136 84 F CB 1.155 40.236 39.000 0.135 0.000 1.387 84 F HN 0.330 nan 8.300 nan 0.000 0.468 85 P HA 0.077 nan 4.420 nan 0.000 0.277 85 P C -0.418 177.058 177.300 0.293 0.000 1.271 85 P CA -0.312 62.996 63.100 0.347 0.000 0.795 85 P CB 1.346 33.271 31.700 0.376 0.000 1.101 86 D N -0.779 119.754 120.400 0.222 0.000 2.411 86 D HA 0.087 4.722 4.640 -0.008 0.000 0.251 86 D C 1.074 177.423 176.300 0.082 0.000 1.201 86 D CA 0.181 54.245 54.000 0.108 0.000 0.996 86 D CB 0.681 41.483 40.800 0.004 0.000 1.101 86 D HN 0.304 nan 8.370 nan 0.000 0.504 87 T N -2.506 112.048 114.554 0.000 0.000 3.107 87 T HA 0.252 4.598 4.350 -0.008 0.000 0.249 87 T C 0.573 175.135 174.700 -0.229 0.000 1.096 87 T CA 0.336 62.382 62.100 -0.090 0.000 1.012 87 T CB -0.241 68.589 68.868 -0.064 0.000 0.977 87 T HN 0.402 nan 8.240 nan 0.000 0.527 88 S N -0.708 114.853 115.700 -0.231 0.000 2.690 88 S HA 0.457 4.922 4.470 -0.008 0.000 0.264 88 S C -3.521 170.836 174.600 -0.405 0.000 1.040 88 S CA -1.324 56.679 58.200 -0.328 0.000 0.869 88 S CB 0.386 63.444 63.200 -0.236 0.000 1.132 88 S HN 0.014 nan 8.310 nan 0.000 0.474 89 P HA 0.681 nan 4.420 nan 0.000 0.274 89 P C -0.882 176.182 177.300 -0.393 0.000 1.231 89 P CA -0.300 62.470 63.100 -0.550 0.000 0.790 89 P CB 0.408 31.650 31.700 -0.763 0.000 0.951 90 R N 0.757 121.073 120.500 -0.307 0.000 2.725 90 R HA 0.801 5.137 4.340 -0.008 0.000 0.277 90 R C -0.629 175.557 176.300 -0.190 0.000 0.987 90 R CA -0.235 55.743 56.100 -0.203 0.000 0.901 90 R CB 2.092 32.302 30.300 -0.151 0.000 1.207 90 R HN 0.786 nan 8.270 nan 0.000 0.463 91 G N 1.140 109.862 108.800 -0.130 0.000 2.340 91 G HA2 -0.082 3.874 3.960 -0.008 0.000 0.527 91 G HA3 -0.082 3.874 3.960 -0.008 0.000 0.527 91 G C -0.738 174.117 174.900 -0.075 0.000 1.381 91 G CA -0.648 44.386 45.100 -0.111 0.000 1.001 91 G HN 0.546 nan 8.290 nan 0.000 0.626 92 D N 0.010 120.380 120.400 -0.050 0.000 2.277 92 D HA -0.006 4.629 4.640 -0.008 0.000 0.208 92 D C 2.165 178.457 176.300 -0.014 0.000 0.962 92 D CA 1.538 55.527 54.000 -0.019 0.000 0.865 92 D CB 0.240 41.035 40.800 -0.009 0.000 0.939 92 D HN 0.739 nan 8.370 nan 0.000 0.510 93 E N 0.496 120.670 120.200 -0.045 0.000 2.204 93 E HA -0.025 4.321 4.350 -0.008 0.000 0.194 93 E C 0.725 177.311 176.600 -0.024 0.000 0.989 93 E CA 0.389 56.776 56.400 -0.022 0.000 0.824 93 E CB 0.040 29.709 29.700 -0.051 0.000 0.756 93 E HN -0.042 nan 8.360 nan 0.000 0.477 94 V N 1.817 121.642 119.914 -0.147 0.000 2.498 94 V HA 0.396 4.511 4.120 -0.008 0.000 0.279 94 V C 0.549 176.724 176.094 0.136 0.000 1.048 94 V CA -0.557 61.678 62.300 -0.109 0.000 0.967 94 V CB 1.012 32.663 31.823 -0.286 0.000 0.988 94 V HN 0.359 nan 8.190 nan 0.000 0.473 95 A N 4.935 127.941 122.820 0.310 0.000 2.492 95 A HA 0.388 4.703 4.320 -0.008 0.000 0.236 95 A C 0.243 178.036 177.584 0.350 0.000 1.078 95 A CA 0.205 52.406 52.037 0.274 0.000 0.773 95 A CB 0.072 19.166 19.000 0.157 0.000 1.023 95 A HN 0.817 nan 8.150 nan 0.000 0.504 96 N N -0.641 118.230 118.700 0.285 0.000 2.647 96 N HA 0.182 4.918 4.740 -0.008 0.000 0.266 96 N C -1.575 174.091 175.510 0.260 0.000 1.373 96 N CA -0.599 52.583 53.050 0.220 0.000 0.807 96 N CB 1.715 40.284 38.487 0.136 0.000 1.513 96 N HN 0.768 nan 8.380 nan 0.000 0.505 97 D N 0.879 121.392 120.400 0.189 0.000 2.493 97 D HA 0.037 4.672 4.640 -0.008 0.000 0.240 97 D C -1.482 174.925 176.300 0.178 0.000 1.142 97 D CA -0.660 53.510 54.000 0.284 0.000 0.872 97 D CB 1.134 42.080 40.800 0.243 0.000 1.173 97 D HN 0.273 nan 8.370 nan 0.000 0.467 98 P HA -0.052 nan 4.420 nan 0.000 0.225 98 P C 0.212 177.538 177.300 0.043 0.000 1.148 98 P CA 0.982 64.133 63.100 0.085 0.000 0.779 98 P CB 0.284 32.022 31.700 0.063 0.000 0.780 99 E N -2.058 118.157 120.200 0.025 0.000 2.526 99 E HA 0.294 4.639 4.350 -0.008 0.000 0.208 99 E C 0.982 177.585 176.600 0.004 0.000 0.997 99 E CA 0.318 56.718 56.400 0.000 0.000 0.961 99 E CB 0.069 29.748 29.700 -0.034 0.000 1.030 99 E HN 0.095 nan 8.360 nan 0.000 0.483 100 G N 1.753 110.567 108.800 0.025 0.000 2.136 100 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.242 100 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.242 100 G C 0.238 175.142 174.900 0.007 0.000 0.989 100 G CA 0.283 45.402 45.100 0.032 0.000 0.682 100 G HN 0.237 nan 8.290 nan 0.000 0.522 101 S N 0.235 115.902 115.700 -0.056 0.000 2.576 101 S HA 0.404 4.869 4.470 -0.008 0.000 0.276 101 S C 1.336 175.865 174.600 -0.118 0.000 1.339 101 S CA 0.137 58.205 58.200 -0.221 0.000 1.039 101 S CB 0.440 63.449 63.200 -0.318 0.000 0.902 101 S HN 0.589 nan 8.310 nan 0.000 0.516 102 W N 0.976 122.263 121.300 -0.021 0.000 3.003 102 W HA 0.102 4.757 4.660 -0.008 0.000 0.257 102 W C 0.737 177.180 176.519 -0.127 0.000 1.308 102 W CA 0.333 57.639 57.345 -0.064 0.000 1.529 102 W CB -0.793 28.621 29.460 -0.076 0.000 1.115 102 W HN 0.672 nan 8.180 nan 0.000 0.659 103 D N 0.923 121.109 120.400 -0.357 0.000 2.149 103 D HA -0.155 4.480 4.640 -0.008 0.000 0.198 103 D C 0.091 176.347 176.300 -0.073 0.000 0.990 103 D CA 1.218 54.947 54.000 -0.452 0.000 0.839 103 D CB -0.034 40.362 40.800 -0.672 0.000 0.948 103 D HN 0.072 nan 8.370 nan 0.000 0.460 104 F N -1.971 117.862 119.950 -0.195 0.000 2.645 104 F HA 0.517 5.040 4.527 -0.007 0.000 0.310 104 F C 0.412 176.157 175.800 -0.093 0.000 1.102 104 F CA 0.475 58.382 58.000 -0.156 0.000 0.952 104 F CB 1.129 39.940 39.000 -0.314 0.000 1.326 104 F HN 0.129 nan 8.300 nan 0.000 0.456 105 G N 2.944 111.163 108.800 -0.969 0.000 2.516 105 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.220 105 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.220 105 G C -1.109 173.759 174.900 -0.054 0.000 1.165 105 G CA -0.443 44.296 45.100 -0.603 0.000 1.013 105 G HN 0.865 nan 8.290 nan 0.000 0.590 106 Q N 1.148 120.983 119.800 0.059 0.000 2.311 106 Q HA 0.404 4.740 4.340 -0.008 0.000 0.272 106 Q C 1.261 177.265 176.000 0.006 0.000 1.012 106 Q CA 1.241 57.075 55.803 0.052 0.000 0.891 106 Q CB 0.752 29.509 28.738 0.033 0.000 1.201 106 Q HN 2.357 nan 8.270 nan 0.000 0.391 107 G N 1.647 110.428 108.800 -0.032 0.000 2.176 107 G HA2 -0.244 3.712 3.960 -0.008 0.000 0.253 107 G HA3 -0.244 3.712 3.960 -0.008 0.000 0.253 107 G C 0.220 175.085 174.900 -0.058 0.000 0.979 107 G CA 0.005 45.081 45.100 -0.040 0.000 0.641 107 G HN 0.827 nan 8.290 nan 0.000 0.530 108 A N -0.235 122.560 122.820 -0.042 0.000 3.292 108 A HA 0.737 5.052 4.320 -0.008 0.000 0.231 108 A C 1.449 179.076 177.584 0.072 0.000 0.952 108 A CA 1.025 53.051 52.037 -0.017 0.000 1.044 108 A CB -0.040 18.991 19.000 0.052 0.000 1.236 108 A HN 1.479 nan 8.150 nan 0.000 0.525 109 G N -1.100 107.645 108.800 -0.092 0.000 2.534 109 G HA2 0.150 4.105 3.960 -0.008 0.000 0.217 109 G HA3 0.150 4.105 3.960 -0.008 0.000 0.217 109 G C 0.640 175.449 174.900 -0.152 0.000 1.128 109 G CA 0.679 45.689 45.100 -0.151 0.000 0.784 109 G HN 0.796 nan 8.290 nan 0.000 0.542 110 F N -1.873 117.893 119.950 -0.308 0.000 3.084 110 F HA -0.275 4.248 4.527 -0.007 0.000 0.286 110 F C 0.374 176.228 175.800 0.090 0.000 0.855 110 F CA 0.497 58.449 58.000 -0.081 0.000 1.091 110 F CB -2.358 36.649 39.000 0.013 0.000 1.177 110 F HN 0.338 nan 8.300 nan 0.000 0.542 111 Y N -2.108 118.313 120.300 0.202 0.000 3.108 111 Y HA -0.221 4.325 4.550 -0.008 0.000 0.208 111 Y C 0.520 176.634 175.900 0.358 0.000 1.245 111 Y CA 0.563 58.804 58.100 0.234 0.000 1.171 111 Y CB -1.657 36.929 38.460 0.211 0.000 1.331 111 Y HN 0.233 nan 8.280 nan 0.000 0.534 112 L N 0.081 121.422 121.223 0.197 0.000 2.301 112 L HA 0.579 4.915 4.340 -0.008 0.000 0.264 112 L C 0.106 177.042 176.870 0.110 0.000 1.016 112 L CA -1.247 53.621 54.840 0.046 0.000 0.821 112 L CB 1.467 43.430 42.059 -0.160 0.000 1.346 112 L HN 0.023 nan 8.230 nan 0.000 0.429 113 N N 1.534 120.333 118.700 0.165 0.000 2.501 113 N HA 0.465 5.200 4.740 -0.008 0.000 0.245 113 N C -0.437 175.161 175.510 0.148 0.000 0.974 113 N CA -0.237 52.944 53.050 0.217 0.000 0.941 113 N CB 1.781 40.452 38.487 0.306 0.000 1.122 113 N HN 0.674 nan 8.380 nan 0.000 0.507 114 A N 1.118 124.018 122.820 0.132 0.000 2.351 114 A HA 0.411 4.726 4.320 -0.008 0.000 0.257 114 A C 1.212 178.914 177.584 0.197 0.000 1.087 114 A CA -0.018 52.128 52.037 0.183 0.000 0.798 114 A CB 0.267 19.414 19.000 0.246 0.000 1.033 114 A HN 0.683 nan 8.150 nan 0.000 0.488 115 T N -1.937 112.741 114.554 0.206 0.000 2.964 115 T HA 0.117 4.462 4.350 -0.008 0.000 0.250 115 T C 0.347 175.142 174.700 0.160 0.000 0.982 115 T CA -0.142 62.057 62.100 0.165 0.000 0.959 115 T CB -0.042 68.915 68.868 0.148 0.000 1.141 115 T HN 0.543 nan 8.240 nan 0.000 0.494 116 Q N 2.371 122.293 119.800 0.202 0.000 2.262 116 Q HA 0.156 4.491 4.340 -0.008 0.000 0.272 116 Q C 0.881 176.974 176.000 0.156 0.000 1.076 116 Q CA 0.024 55.936 55.803 0.182 0.000 0.905 116 Q CB 0.949 29.827 28.738 0.232 0.000 1.182 116 Q HN 0.418 nan 8.270 nan 0.000 0.390 117 E N 2.871 123.116 120.200 0.076 0.000 2.324 117 E HA -0.215 4.131 4.350 -0.008 0.000 0.205 117 E C -0.917 175.654 176.600 -0.048 0.000 1.031 117 E CA 1.506 57.918 56.400 0.021 0.000 0.836 117 E CB -0.633 29.070 29.700 0.004 0.000 0.742 117 E HN 0.564 nan 8.360 nan 0.000 0.491 118 P HA -0.056 nan 4.420 nan 0.000 0.217 118 P C 0.975 178.064 177.300 -0.352 0.000 1.153 118 P CA 1.009 63.892 63.100 -0.360 0.000 0.843 118 P CB -0.103 31.192 31.700 -0.676 0.000 0.794 119 Y N -0.799 119.556 120.300 0.092 0.000 2.503 119 Y HA 0.329 4.874 4.550 -0.008 0.000 0.278 119 Y C 2.429 178.464 175.900 0.225 0.000 1.111 119 Y CA 0.282 58.464 58.100 0.137 0.000 1.270 119 Y CB -1.368 37.012 38.460 -0.133 0.000 1.063 119 Y HN -0.164 nan 8.280 nan 0.000 0.548 120 A N 0.775 123.753 122.820 0.264 0.000 2.042 120 A HA -0.264 4.051 4.320 -0.008 0.000 0.222 120 A C 2.037 179.688 177.584 0.111 0.000 1.167 120 A CA 1.723 53.875 52.037 0.192 0.000 0.649 120 A CB -0.438 18.642 19.000 0.132 0.000 0.809 120 A HN 0.424 nan 8.150 nan 0.000 0.457 121 Q N -0.969 118.840 119.800 0.014 0.000 2.167 121 Q HA -0.143 4.192 4.340 -0.008 0.000 0.202 121 Q C 1.267 177.080 176.000 -0.312 0.000 0.970 121 Q CA 1.606 57.286 55.803 -0.205 0.000 0.855 121 Q CB -0.293 28.209 28.738 -0.394 0.000 0.911 121 Q HN 0.910 nan 8.270 nan 0.000 0.438 122 H N -2.218 116.947 119.070 0.158 0.000 2.926 122 H HA 0.115 4.667 4.556 -0.008 0.000 0.249 122 H C 0.168 175.461 175.328 -0.058 0.000 0.963 122 H CA -0.110 55.951 56.048 0.021 0.000 1.158 122 H CB 0.077 29.798 29.762 -0.069 0.000 1.445 122 H HN 0.155 nan 8.280 nan 0.000 0.452 123 Y N 3.223 123.592 120.300 0.114 0.000 2.937 123 Y HA 0.079 4.624 4.550 -0.007 0.000 0.364 123 Y C 0.527 176.416 175.900 -0.018 0.000 1.164 123 Y CA 0.020 58.108 58.100 -0.019 0.000 2.025 123 Y CB -0.097 38.295 38.460 -0.114 0.000 2.155 123 Y HN -0.030 nan 8.280 nan 0.000 0.409 124 Q N 1.126 120.991 119.800 0.108 0.000 2.819 124 Q HA 0.195 4.530 4.340 -0.008 0.000 0.392 124 Q C 1.062 177.164 176.000 0.170 0.000 1.088 124 Q CA -0.077 55.820 55.803 0.155 0.000 1.062 124 Q CB 0.475 29.306 28.738 0.156 0.000 1.369 124 Q HN 0.633 nan 8.270 nan 0.000 0.434 125 M N -0.949 118.726 119.600 0.126 0.000 2.319 125 M HA -0.105 4.370 4.480 -0.008 0.000 0.265 125 M C 1.563 178.022 176.300 0.265 0.000 1.068 125 M CA 0.987 56.372 55.300 0.142 0.000 1.118 125 M CB -0.622 31.959 32.600 -0.031 0.000 1.395 125 M HN 0.404 nan 8.290 nan 0.000 0.435 126 Y N 2.034 122.475 120.300 0.235 0.000 2.114 126 Y HA -0.266 4.279 4.550 -0.007 0.000 0.284 126 Y C 1.975 178.038 175.900 0.271 0.000 1.143 126 Y CA 1.977 60.281 58.100 0.340 0.000 1.135 126 Y CB -0.255 38.489 38.460 0.473 0.000 0.980 126 Y HN 0.257 nan 8.280 nan 0.000 0.499 127 D N -1.060 119.538 120.400 0.331 0.000 2.144 127 D HA -0.239 4.396 4.640 -0.008 0.000 0.199 127 D C 1.947 178.288 176.300 0.068 0.000 0.984 127 D CA 1.561 55.680 54.000 0.197 0.000 0.834 127 D CB -0.833 40.101 40.800 0.223 0.000 0.955 127 D HN 0.490 nan 8.370 nan 0.000 0.465 128 Y N 0.888 121.197 120.300 0.016 0.000 2.165 128 Y HA -0.206 4.340 4.550 -0.008 0.000 0.286 128 Y C 2.077 177.924 175.900 -0.089 0.000 1.155 128 Y CA 1.266 59.360 58.100 -0.010 0.000 1.164 128 Y CB -0.189 38.273 38.460 0.004 0.000 0.978 128 Y HN -0.127 nan 8.280 nan 0.000 0.513 129 I N -0.952 119.460 120.570 -0.264 0.000 2.400 129 I HA -0.203 3.963 4.170 -0.008 0.000 0.248 129 I C 2.053 177.796 176.117 -0.624 0.000 1.109 129 I CA 1.184 62.187 61.300 -0.495 0.000 1.425 129 I CB -0.416 37.273 38.000 -0.518 0.000 1.094 129 I HN 0.233 nan 8.210 nan 0.000 0.425 130 H N -0.036 118.847 119.070 -0.311 0.000 2.547 130 H HA 0.201 4.752 4.556 -0.008 0.000 0.272 130 H C 1.572 176.769 175.328 -0.218 0.000 0.971 130 H CA 0.700 56.581 56.048 -0.278 0.000 1.245 130 H CB 0.363 29.914 29.762 -0.351 0.000 1.440 130 H HN 0.338 nan 8.280 nan 0.000 0.540 131 K N 0.127 120.472 120.400 -0.092 0.000 2.354 131 K HA 0.064 4.379 4.320 -0.008 0.000 0.210 131 K C 1.892 178.433 176.600 -0.099 0.000 1.184 131 K CA -0.041 56.210 56.287 -0.059 0.000 0.880 131 K CB 0.934 33.444 32.500 0.016 0.000 1.328 131 K HN -0.003 nan 8.250 nan 0.000 0.466 132 E N 1.423 121.549 120.200 -0.123 0.000 2.016 132 E HA -0.150 4.195 4.350 -0.008 0.000 0.190 132 E C 2.081 178.548 176.600 -0.222 0.000 0.985 132 E CA 0.787 57.113 56.400 -0.123 0.000 0.802 132 E CB 0.072 29.745 29.700 -0.045 0.000 0.762 132 E HN 0.045 nan 8.360 nan 0.000 0.448 133 L N 1.286 122.243 121.223 -0.444 0.000 2.013 133 L HA -0.142 4.193 4.340 -0.008 0.000 0.212 133 L C -1.133 175.572 176.870 -0.276 0.000 1.073 133 L CA 2.038 56.610 54.840 -0.446 0.000 0.753 133 L CB -1.102 40.585 42.059 -0.621 0.000 0.890 133 L HN 0.101 nan 8.230 nan 0.000 0.432 134 P HA -0.197 nan 4.420 nan 0.000 0.213 134 P C 1.500 178.736 177.300 -0.108 0.000 1.170 134 P CA 1.517 64.559 63.100 -0.097 0.000 0.902 134 P CB -0.145 31.489 31.700 -0.110 0.000 0.789 135 Q N -0.947 118.796 119.800 -0.096 0.000 2.096 135 Q HA -0.137 4.198 4.340 -0.008 0.000 0.204 135 Q C 2.141 178.077 176.000 -0.106 0.000 0.982 135 Q CA 1.891 57.653 55.803 -0.068 0.000 0.850 135 Q CB -1.769 26.941 28.738 -0.046 0.000 0.901 135 Q HN 0.307 nan 8.270 nan 0.000 0.422 136 T N 1.848 116.312 114.554 -0.150 0.000 2.684 136 T HA -0.105 4.240 4.350 -0.008 0.000 0.267 136 T C 2.121 176.678 174.700 -0.238 0.000 1.036 136 T CA 0.983 62.973 62.100 -0.183 0.000 1.148 136 T CB -0.260 68.442 68.868 -0.277 0.000 0.863 136 T HN 0.160 nan 8.240 nan 0.000 0.436 137 L N 0.760 121.779 121.223 -0.339 0.000 2.027 137 L HA -0.088 4.247 4.340 -0.008 0.000 0.206 137 L C 2.590 179.187 176.870 -0.456 0.000 1.074 137 L CA 1.522 56.078 54.840 -0.473 0.000 0.745 137 L CB -0.534 40.988 42.059 -0.896 0.000 0.898 137 L HN 0.254 nan 8.230 nan 0.000 0.433 138 D N -0.570 119.575 120.400 -0.426 0.000 2.182 138 D HA -0.173 4.463 4.640 -0.008 0.000 0.201 138 D C 2.092 178.412 176.300 0.033 0.000 0.986 138 D CA 1.386 55.362 54.000 -0.040 0.000 0.847 138 D CB 0.199 41.052 40.800 0.089 0.000 0.942 138 D HN 0.112 nan 8.370 nan 0.000 0.467 139 S N -1.682 113.999 115.700 -0.032 0.000 2.414 139 S HA -0.082 4.384 4.470 -0.008 0.000 0.227 139 S C 1.560 176.136 174.600 -0.039 0.000 1.022 139 S CA 0.734 58.923 58.200 -0.017 0.000 0.958 139 S CB -0.329 62.856 63.200 -0.025 0.000 0.797 139 S HN 0.481 nan 8.310 nan 0.000 0.493 140 H N 0.468 119.418 119.070 -0.200 0.000 2.333 140 H HA 0.102 4.654 4.556 -0.007 0.000 0.302 140 H C 1.439 176.556 175.328 -0.352 0.000 1.075 140 H CA 1.602 57.441 56.048 -0.348 0.000 1.348 140 H CB -0.180 29.221 29.762 -0.602 0.000 1.393 140 H HN 0.400 nan 8.280 nan 0.000 0.509 141 F N -0.233 119.731 119.950 0.023 0.000 2.317 141 F HA 0.101 4.622 4.527 -0.009 0.000 0.293 141 F C 1.037 176.887 175.800 0.083 0.000 1.085 141 F CA 0.016 58.058 58.000 0.071 0.000 1.390 141 F CB 0.056 39.189 39.000 0.223 0.000 1.077 141 F HN 0.089 nan 8.300 nan 0.000 0.517 149 L N 2.348 123.568 121.223 -0.005 0.000 2.322 149 L HA 0.462 4.798 4.340 -0.008 0.000 0.281 149 L C -1.231 175.472 176.870 -0.279 0.000 1.014 149 L CA -0.903 53.784 54.840 -0.255 0.000 0.815 149 L CB 1.771 43.553 42.059 -0.461 0.000 1.247 149 L HN 0.192 nan 8.230 nan 0.000 0.421 150 D N 2.196 122.365 120.400 -0.385 0.000 2.373 150 D HA 0.260 4.895 4.640 -0.008 0.000 0.227 150 D C -0.087 176.022 176.300 -0.318 0.000 1.091 150 D CA -0.137 53.734 54.000 -0.215 0.000 0.840 150 D CB 0.831 41.566 40.800 -0.108 0.000 1.060 150 D HN 0.240 nan 8.370 nan 0.000 0.502 151 F N 2.254 122.231 119.950 0.046 0.000 2.704 151 F HA 0.231 4.753 4.527 -0.008 0.000 0.304 151 F C 1.535 177.425 175.800 0.150 0.000 1.094 151 F CA -0.125 57.958 58.000 0.138 0.000 1.275 151 F CB 0.381 39.490 39.000 0.182 0.000 1.073 151 F HN 0.266 nan 8.300 nan 0.000 0.586 152 L N -1.872 119.481 121.223 0.217 0.000 2.653 152 L HA 0.227 4.562 4.340 -0.008 0.000 0.230 152 L C 1.261 178.133 176.870 0.003 0.000 1.055 152 L CA 0.104 54.996 54.840 0.087 0.000 0.880 152 L CB -0.123 41.974 42.059 0.065 0.000 1.195 152 L HN -0.103 nan 8.230 nan 0.000 0.492 153 D N 1.181 121.587 120.400 0.010 0.000 2.296 153 D HA -0.021 4.614 4.640 -0.008 0.000 0.248 153 D C 0.717 177.000 176.300 -0.029 0.000 1.162 153 D CA 0.739 54.726 54.000 -0.023 0.000 0.956 153 D CB -0.128 40.664 40.800 -0.013 0.000 1.011 153 D HN 0.165 nan 8.370 nan 0.000 0.404 154 N N 1.219 119.910 118.700 -0.016 0.000 2.462 154 N HA 0.214 4.949 4.740 -0.008 0.000 0.242 154 N C -0.638 174.878 175.510 0.010 0.000 1.010 154 N CA -0.252 52.795 53.050 -0.005 0.000 0.939 154 N CB 1.484 39.963 38.487 -0.013 0.000 1.127 154 N HN 0.007 nan 8.380 nan 0.000 0.509 155 V N -0.907 119.047 119.914 0.067 0.000 3.114 155 V HA 0.968 5.083 4.120 -0.008 0.000 0.308 155 V C -0.329 175.896 176.094 0.218 0.000 1.168 155 V CA -1.257 61.115 62.300 0.120 0.000 1.015 155 V CB 1.049 33.030 31.823 0.264 0.000 1.050 155 V HN 0.826 nan 8.190 nan 0.000 0.433 156 A N 2.346 125.218 122.820 0.088 0.000 2.330 156 A HA 0.978 5.293 4.320 -0.008 0.000 0.329 156 A C -0.859 176.698 177.584 -0.046 0.000 1.135 156 A CA -0.842 51.207 52.037 0.019 0.000 0.817 156 A CB 1.594 20.432 19.000 -0.270 0.000 1.269 156 A HN 1.399 nan 8.150 nan 0.000 0.469 157 I N 0.533 121.012 120.570 -0.151 0.000 2.619 157 I HA 0.659 4.824 4.170 -0.008 0.000 0.292 157 I C -0.501 175.510 176.117 -0.176 0.000 1.100 157 I CA 0.003 61.147 61.300 -0.260 0.000 1.043 157 I CB 2.339 39.936 38.000 -0.671 0.000 1.239 157 I HN 0.846 nan 8.210 nan 0.000 0.420 158 T N 3.109 117.577 114.554 -0.143 0.000 2.696 158 T HA 0.948 5.294 4.350 -0.008 0.000 0.291 158 T C -0.435 174.184 174.700 -0.134 0.000 1.095 158 T CA -0.788 61.313 62.100 0.003 0.000 1.026 158 T CB 1.743 70.781 68.868 0.283 0.000 1.390 158 T HN 0.958 nan 8.240 nan 0.000 0.513 159 G N -0.519 108.242 108.800 -0.064 0.000 2.368 159 G HA2 0.489 4.444 3.960 -0.008 0.000 0.293 159 G HA3 0.489 4.444 3.960 -0.008 0.000 0.293 159 G C -2.341 172.608 174.900 0.082 0.000 1.467 159 G CA -0.808 44.123 45.100 -0.281 0.000 0.804 159 G HN 1.055 nan 8.290 nan 0.000 0.535 160 H N -0.098 118.920 119.070 -0.087 0.000 2.609 160 H HA 0.710 5.261 4.556 -0.008 0.000 0.344 160 H C 0.855 176.255 175.328 0.119 0.000 1.040 160 H CA 1.152 57.259 56.048 0.098 0.000 1.216 160 H CB 1.647 31.423 29.762 0.024 0.000 1.529 160 H HN 1.322 nan 8.280 nan 0.000 0.519 161 S N 3.271 118.830 115.700 -0.236 0.000 4.155 161 S HA -0.422 4.043 4.470 -0.008 0.000 0.552 161 S C 1.797 176.438 174.600 0.068 0.000 1.869 161 S CA 2.178 60.339 58.200 -0.064 0.000 4.246 161 S CB -1.452 61.661 63.200 -0.146 0.000 0.245 161 S HN 0.881 nan 8.310 nan 0.000 0.461 162 M N 1.331 120.929 119.600 -0.004 0.000 2.213 162 M HA 0.024 4.499 4.480 -0.008 0.000 0.263 162 M C 1.892 178.292 176.300 0.167 0.000 1.062 162 M CA 2.378 57.644 55.300 -0.058 0.000 1.105 162 M CB -0.755 31.607 32.600 -0.396 0.000 1.385 162 M HN 0.620 nan 8.290 nan 0.000 0.417 163 G N -1.107 107.752 108.800 0.099 0.000 2.448 163 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.218 163 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.218 163 G C 1.332 176.176 174.900 -0.094 0.000 1.135 163 G CA 0.620 45.695 45.100 -0.042 0.000 0.784 163 G HN 0.603 nan 8.290 nan 0.000 0.543 164 G N 0.099 108.921 108.800 0.037 0.000 2.394 164 G HA2 -0.179 3.777 3.960 -0.008 0.000 0.215 164 G HA3 -0.179 3.777 3.960 -0.008 0.000 0.215 164 G C 1.577 176.517 174.900 0.067 0.000 1.165 164 G CA 1.016 46.154 45.100 0.063 0.000 0.784 164 G HN 0.415 nan 8.290 nan 0.000 0.535 165 Y N 2.038 122.374 120.300 0.060 0.000 2.128 165 Y HA -0.063 4.482 4.550 -0.007 0.000 0.284 165 Y C 2.656 178.626 175.900 0.116 0.000 1.154 165 Y CA 1.712 59.882 58.100 0.117 0.000 1.149 165 Y CB -0.700 37.867 38.460 0.180 0.000 0.976 165 Y HN 0.091 nan 8.280 nan 0.000 0.505 166 G N 0.165 108.804 108.800 -0.268 0.000 2.440 166 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.218 166 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.218 166 G C 1.823 176.518 174.900 -0.341 0.000 1.154 166 G CA 1.343 46.186 45.100 -0.429 0.000 0.767 166 G HN 0.691 nan 8.290 nan 0.000 0.552 167 A N 0.739 123.387 122.820 -0.287 0.000 1.877 167 A HA 0.063 4.378 4.320 -0.008 0.000 0.216 167 A C 2.415 179.924 177.584 -0.126 0.000 1.186 167 A CA 1.366 53.271 52.037 -0.220 0.000 0.620 167 A CB -0.375 18.523 19.000 -0.171 0.000 0.822 167 A HN 0.367 nan 8.150 nan 0.000 0.443 168 I N -1.005 119.511 120.570 -0.090 0.000 2.315 168 I HA -0.272 3.893 4.170 -0.008 0.000 0.248 168 I C 2.648 178.772 176.117 0.012 0.000 1.117 168 I CA 1.060 62.350 61.300 -0.017 0.000 1.404 168 I CB -0.371 37.623 38.000 -0.010 0.000 1.071 168 I HN 0.536 nan 8.210 nan 0.000 0.419 169 C N 1.083 120.332 119.300 -0.086 0.000 2.446 169 C HA -0.068 4.388 4.460 -0.008 0.000 0.277 169 C C 2.974 178.008 174.990 0.072 0.000 1.275 169 C CA 1.268 60.273 59.018 -0.022 0.000 1.727 169 C CB -1.512 26.136 27.740 -0.153 0.000 2.010 169 C HN 0.636 nan 8.230 nan 0.000 0.486 170 G N -1.888 106.936 108.800 0.041 0.000 2.408 170 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.217 170 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.217 170 G C 1.429 176.382 174.900 0.088 0.000 1.150 170 G CA 0.994 46.038 45.100 -0.094 0.000 0.776 170 G HN 0.655 nan 8.290 nan 0.000 0.542 171 Y N 1.045 121.348 120.300 0.005 0.000 2.200 171 Y HA 0.045 4.590 4.550 -0.008 0.000 0.290 171 Y C 2.475 178.492 175.900 0.195 0.000 1.137 171 Y CA 1.195 59.392 58.100 0.162 0.000 1.163 171 Y CB -0.187 38.327 38.460 0.090 0.000 0.988 171 Y HN 0.099 nan 8.280 nan 0.000 0.518 172 L N -0.070 121.196 121.223 0.072 0.000 2.027 172 L HA -0.196 4.139 4.340 -0.008 0.000 0.206 172 L C 2.417 179.291 176.870 0.007 0.000 1.074 172 L CA 1.613 56.416 54.840 -0.062 0.000 0.745 172 L CB -0.482 41.525 42.059 -0.087 0.000 0.898 172 L HN 0.098 nan 8.230 nan 0.000 0.433 173 K N -0.172 120.246 120.400 0.031 0.000 2.097 173 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 173 K C 1.736 178.357 176.600 0.035 0.000 1.049 173 K CA 1.264 57.567 56.287 0.026 0.000 0.933 173 K CB -0.284 32.235 32.500 0.032 0.000 0.717 173 K HN 0.356 nan 8.250 nan 0.000 0.442 174 G N -0.673 108.151 108.800 0.040 0.000 3.284 174 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.236 174 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.236 174 G C 0.835 175.725 174.900 -0.016 0.000 1.158 174 G CA -0.310 44.792 45.100 0.003 0.000 0.774 174 G HN 0.191 nan 8.290 nan 0.000 0.545 175 Y N 2.696 122.911 120.300 -0.142 0.000 2.128 175 Y HA -0.260 4.285 4.550 -0.008 0.000 0.284 175 Y C 2.986 178.823 175.900 -0.105 0.000 1.154 175 Y CA 2.146 60.129 58.100 -0.194 0.000 1.149 175 Y CB -0.166 38.180 38.460 -0.190 0.000 0.976 175 Y HN 0.305 nan 8.280 nan 0.000 0.505 176 S N -1.133 114.567 115.700 -0.000 0.000 2.440 176 S HA -0.095 4.370 4.470 -0.008 0.000 0.238 176 S C 1.958 176.473 174.600 -0.141 0.000 1.010 176 S CA 1.102 59.260 58.200 -0.070 0.000 0.972 176 S CB -0.945 62.267 63.200 0.019 0.000 0.774 176 S HN 0.510 nan 8.310 nan 0.000 0.501 177 G N 0.306 109.027 108.800 -0.131 0.000 3.233 177 G HA2 0.313 4.268 3.960 -0.008 0.000 0.234 177 G HA3 0.313 4.268 3.960 -0.008 0.000 0.234 177 G C 0.119 174.919 174.900 -0.166 0.000 1.137 177 G CA -0.637 44.386 45.100 -0.127 0.000 0.763 177 G HN 0.470 nan 8.290 nan 0.000 0.549 178 K N -0.604 119.653 120.400 -0.238 0.000 3.148 178 K HA -0.239 4.077 4.320 -0.008 0.000 0.267 178 K C 1.614 178.111 176.600 -0.171 0.000 0.996 178 K CA 0.378 56.528 56.287 -0.230 0.000 0.737 178 K CB -0.541 31.842 32.500 -0.196 0.000 1.308 178 K HN 0.285 nan 8.250 nan 0.000 0.470 179 R N 0.489 120.879 120.500 -0.185 0.000 2.096 179 R HA -0.029 4.306 4.340 -0.008 0.000 0.235 179 R C 0.058 176.044 176.300 -0.522 0.000 1.127 179 R CA 1.854 57.751 56.100 -0.338 0.000 0.968 179 R CB 0.174 30.273 30.300 -0.336 0.000 0.861 179 R HN 0.396 nan 8.270 nan 0.000 0.440 180 Y N -0.785 119.561 120.300 0.076 0.000 2.425 180 Y HA 0.307 4.852 4.550 -0.008 0.000 0.344 180 Y C 0.776 176.820 175.900 0.239 0.000 0.969 180 Y CA -0.980 57.231 58.100 0.185 0.000 1.052 180 Y CB 2.107 40.753 38.460 0.311 0.000 1.215 180 Y HN -0.202 nan 8.280 nan 0.000 0.451 181 K N 1.089 121.668 120.400 0.299 0.000 2.155 181 K HA 0.012 4.328 4.320 -0.008 0.000 0.203 181 K C -0.106 176.659 176.600 0.275 0.000 1.052 181 K CA 1.034 57.447 56.287 0.210 0.000 0.948 181 K CB 0.262 32.818 32.500 0.092 0.000 0.728 181 K HN 0.686 nan 8.250 nan 0.000 0.448 182 S N -1.686 114.195 115.700 0.301 0.000 2.570 182 S HA 0.472 4.937 4.470 -0.008 0.000 0.270 182 S C -1.241 173.452 174.600 0.155 0.000 1.149 182 S CA -1.214 57.104 58.200 0.195 0.000 0.837 182 S CB 1.783 65.013 63.200 0.049 0.000 1.124 182 S HN 0.188 nan 8.310 nan 0.000 0.465 183 C N 1.885 121.188 119.300 0.005 0.000 2.880 183 C HA 0.954 5.409 4.460 -0.008 0.000 0.320 183 C C -0.638 174.382 174.990 0.050 0.000 1.176 183 C CA 0.593 59.564 59.018 -0.078 0.000 1.390 183 C CB 0.715 28.016 27.740 -0.731 0.000 1.846 183 C HN 1.838 nan 8.230 nan 0.000 0.478 184 S N 3.361 119.117 115.700 0.093 0.000 2.625 184 S HA 0.960 5.426 4.470 -0.008 0.000 0.271 184 S C -0.882 173.722 174.600 0.007 0.000 1.161 184 S CA 0.004 58.171 58.200 -0.056 0.000 0.820 184 S CB 1.472 64.575 63.200 -0.162 0.000 1.137 184 S HN 2.453 nan 8.310 nan 0.000 0.470 185 A N 0.542 123.327 122.820 -0.058 0.000 2.587 185 A HA 0.818 5.134 4.320 -0.008 0.000 0.293 185 A C -1.896 175.609 177.584 -0.132 0.000 1.087 185 A CA -0.775 51.242 52.037 -0.033 0.000 0.692 185 A CB 0.933 19.956 19.000 0.039 0.000 1.291 185 A HN 0.770 nan 8.150 nan 0.000 0.407 186 F N 1.123 121.174 119.950 0.167 0.000 2.402 186 F HA 0.581 5.103 4.527 -0.008 0.000 0.355 186 F C 1.050 177.057 175.800 0.346 0.000 1.123 186 F CA 0.287 58.441 58.000 0.257 0.000 1.021 186 F CB 1.849 40.941 39.000 0.154 0.000 1.160 186 F HN 1.237 nan 8.300 nan 0.000 0.451 187 A N 3.150 126.265 122.820 0.493 0.000 2.415 187 A HA -0.173 4.143 4.320 -0.008 0.000 0.292 187 A C -2.538 175.201 177.584 0.259 0.000 1.452 187 A CA -0.195 52.042 52.037 0.334 0.000 0.750 187 A CB -1.928 17.302 19.000 0.383 0.000 1.099 187 A HN 0.361 nan 8.150 nan 0.000 0.391 188 P HA 0.533 nan 4.420 nan 0.000 0.278 188 P C -0.068 177.355 177.300 0.206 0.000 1.258 188 P CA -0.503 62.713 63.100 0.194 0.000 0.811 188 P CB 0.943 32.740 31.700 0.162 0.000 1.063 189 I N 1.558 122.276 120.570 0.247 0.000 2.325 189 I HA 0.077 4.243 4.170 -0.008 0.000 0.291 189 I C 1.387 177.665 176.117 0.268 0.000 1.019 189 I CA -0.337 61.102 61.300 0.231 0.000 1.302 189 I CB 1.319 39.469 38.000 0.250 0.000 1.401 189 I HN 0.095 nan 8.210 nan 0.000 0.485 190 V N 4.508 124.539 119.914 0.196 0.000 3.379 190 V HA 0.101 4.216 4.120 -0.008 0.000 0.249 190 V C 0.662 176.877 176.094 0.202 0.000 1.184 190 V CA 0.528 62.956 62.300 0.214 0.000 1.106 190 V CB -0.148 31.753 31.823 0.131 0.000 0.826 190 V HN 0.710 nan 8.190 nan 0.000 0.465 191 N N 1.128 119.907 118.700 0.132 0.000 3.012 191 N HA 0.245 4.980 4.740 -0.008 0.000 0.270 191 N C -1.544 174.000 175.510 0.056 0.000 1.469 191 N CA -2.161 50.959 53.050 0.117 0.000 0.928 191 N CB 1.392 39.929 38.487 0.083 0.000 1.219 191 N HN 0.104 nan 8.380 nan 0.000 0.492 192 P HA -0.142 nan 4.420 nan 0.000 0.216 192 P C -0.003 177.182 177.300 -0.192 0.000 1.154 192 P CA 0.998 63.927 63.100 -0.284 0.000 0.865 192 P CB 0.198 31.523 31.700 -0.626 0.000 0.789 193 S N 0.717 116.500 115.700 0.138 0.000 2.593 193 S HA 0.144 4.609 4.470 -0.008 0.000 0.269 193 S C 0.870 175.542 174.600 0.120 0.000 1.334 193 S CA -0.244 58.114 58.200 0.263 0.000 1.015 193 S CB -0.287 63.184 63.200 0.450 0.000 0.912 193 S HN 0.223 nan 8.310 nan 0.000 0.541 194 N N -1.418 117.347 118.700 0.108 0.000 2.782 194 N HA -0.147 4.588 4.740 -0.008 0.000 0.251 194 N C -1.079 174.414 175.510 -0.028 0.000 1.101 194 N CA 0.656 53.731 53.050 0.042 0.000 0.764 194 N CB -1.517 37.000 38.487 0.049 0.000 1.122 194 N HN 0.339 nan 8.380 nan 0.000 0.561 195 V N -0.212 119.660 119.914 -0.069 0.000 2.711 195 V HA 0.216 4.331 4.120 -0.008 0.000 0.304 195 V C -1.611 174.389 176.094 -0.156 0.000 1.097 195 V CA -1.206 61.017 62.300 -0.128 0.000 0.906 195 V CB 2.635 34.395 31.823 -0.105 0.000 1.015 195 V HN -0.247 nan 8.190 nan 0.000 0.427 196 P HA -0.177 nan 4.420 nan 0.000 0.217 196 P C 1.186 178.449 177.300 -0.061 0.000 1.162 196 P CA 1.911 64.931 63.100 -0.132 0.000 0.901 196 P CB 0.073 31.691 31.700 -0.137 0.000 0.793 197 W N -0.674 120.581 121.300 -0.075 0.000 2.402 197 W HA 0.096 4.752 4.660 -0.008 0.000 0.286 197 W C 2.540 178.715 176.519 -0.573 0.000 1.221 197 W CA 1.285 58.520 57.345 -0.183 0.000 1.257 197 W CB -2.120 27.383 29.460 0.071 0.000 1.120 197 W HN 0.015 nan 8.180 nan 0.000 0.551 198 G N 0.262 108.849 108.800 -0.356 0.000 2.414 198 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.215 198 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.215 198 G C 1.464 175.762 174.900 -1.004 0.000 1.188 198 G CA 0.795 45.370 45.100 -0.875 0.000 0.783 198 G HN 0.258 nan 8.290 nan 0.000 0.537 199 Q N -0.063 119.391 119.800 -0.576 0.000 2.096 199 Q HA -0.112 4.224 4.340 -0.008 0.000 0.204 199 Q C 2.506 178.203 176.000 -0.505 0.000 0.982 199 Q CA 1.319 56.833 55.803 -0.481 0.000 0.850 199 Q CB -0.194 28.424 28.738 -0.201 0.000 0.901 199 Q HN 0.391 nan 8.270 nan 0.000 0.422 200 K N 0.304 120.436 120.400 -0.447 0.000 2.097 200 K HA -0.112 4.204 4.320 -0.008 0.000 0.205 200 K C 1.941 178.169 176.600 -0.621 0.000 1.050 200 K CA 1.074 57.073 56.287 -0.481 0.000 0.938 200 K CB -0.030 32.237 32.500 -0.389 0.000 0.718 200 K HN 0.166 nan 8.250 nan 0.000 0.442 201 A N 0.423 122.851 122.820 -0.654 0.000 1.929 201 A HA -0.044 4.271 4.320 -0.008 0.000 0.216 201 A C 1.973 179.379 177.584 -0.297 0.000 1.176 201 A CA 0.798 52.531 52.037 -0.507 0.000 0.628 201 A CB -0.588 17.819 19.000 -0.987 0.000 0.816 201 A HN 0.313 nan 8.150 nan 0.000 0.444 202 F N 0.220 119.761 119.950 -0.682 0.000 2.060 202 F HA -0.172 4.350 4.527 -0.008 0.000 0.295 202 F C 2.494 177.948 175.800 -0.578 0.000 1.120 202 F CA 1.292 58.755 58.000 -0.895 0.000 1.205 202 F CB -0.145 37.697 39.000 -1.930 0.000 0.986 202 F HN 0.142 nan 8.300 nan 0.000 0.470 203 K N 0.219 120.440 120.400 -0.298 0.000 2.063 203 K HA -0.156 4.159 4.320 -0.008 0.000 0.208 203 K C 2.220 178.743 176.600 -0.127 0.000 1.048 203 K CA 1.352 57.607 56.287 -0.054 0.000 0.928 203 K CB -0.754 31.695 32.500 -0.085 0.000 0.713 203 K HN 0.317 nan 8.250 nan 0.000 0.442 204 G N -0.200 108.380 108.800 -0.367 0.000 2.403 204 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.216 204 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.216 204 G C 1.194 175.962 174.900 -0.220 0.000 1.154 204 G CA 0.575 45.398 45.100 -0.462 0.000 0.784 204 G HN 0.289 nan 8.290 nan 0.000 0.538 205 Y N -0.141 120.177 120.300 0.030 0.000 2.389 205 Y HA 0.389 4.935 4.550 -0.007 0.000 0.292 205 Y C 1.304 177.257 175.900 0.089 0.000 1.117 205 Y CA -0.371 57.757 58.100 0.047 0.000 1.195 205 Y CB 0.235 38.691 38.460 -0.008 0.000 1.076 205 Y HN -0.039 nan 8.280 nan 0.000 0.548 206 L N -1.592 119.765 121.223 0.224 0.000 2.298 206 L HA 0.581 4.916 4.340 -0.008 0.000 0.268 206 L C 1.080 178.093 176.870 0.238 0.000 1.010 206 L CA -0.932 54.036 54.840 0.215 0.000 0.812 206 L CB 0.445 42.624 42.059 0.199 0.000 1.331 206 L HN 0.020 nan 8.230 nan 0.000 0.450 207 G N -0.559 108.379 108.800 0.230 0.000 2.421 207 G HA2 0.189 4.144 3.960 -0.008 0.000 0.238 207 G HA3 0.189 4.144 3.960 -0.008 0.000 0.238 207 G C -0.253 174.799 174.900 0.253 0.000 1.544 207 G CA -0.140 45.075 45.100 0.190 0.000 1.044 207 G HN 0.820 nan 8.290 nan 0.000 0.537 214 E N 2.305 122.548 120.200 0.071 0.000 2.049 214 E HA 0.028 4.374 4.350 -0.008 0.000 0.198 214 E C 1.707 178.370 176.600 0.104 0.000 1.007 214 E CA 1.930 58.376 56.400 0.078 0.000 0.809 214 E CB -0.153 29.559 29.700 0.019 0.000 0.749 214 E HN 0.127 nan 8.360 nan 0.000 0.450 215 A N -1.269 121.582 122.820 0.052 0.000 2.429 215 A HA 0.184 4.500 4.320 -0.008 0.000 0.242 215 A C -0.318 177.360 177.584 0.156 0.000 1.088 215 A CA 0.637 52.651 52.037 -0.037 0.000 0.784 215 A CB -0.297 18.561 19.000 -0.237 0.000 1.038 215 A HN 0.571 nan 8.150 nan 0.000 0.501 216 Y N -2.030 118.343 120.300 0.122 0.000 4.936 216 Y HA -0.189 4.356 4.550 -0.008 0.000 0.260 216 Y C 0.432 176.637 175.900 0.508 0.000 0.928 216 Y CA 1.112 59.391 58.100 0.298 0.000 1.869 216 Y CB -1.032 37.640 38.460 0.354 0.000 1.344 216 Y HN 0.739 nan 8.280 nan 0.000 0.521 217 D N 0.123 120.819 120.400 0.493 0.000 2.462 217 D HA 0.249 4.884 4.640 -0.008 0.000 0.245 217 D C -2.003 174.470 176.300 0.288 0.000 1.122 217 D CA -1.976 52.307 54.000 0.472 0.000 0.864 217 D CB 1.687 42.739 40.800 0.420 0.000 1.098 217 D HN -0.135 nan 8.370 nan 0.000 0.541 218 P HA -0.141 nan 4.420 nan 0.000 0.216 218 P C 1.295 178.636 177.300 0.068 0.000 1.154 218 P CA 1.064 64.241 63.100 0.128 0.000 0.865 218 P CB 0.333 32.118 31.700 0.142 0.000 0.789 219 C N -2.283 117.084 119.300 0.111 0.000 2.472 219 C HA 0.054 4.509 4.460 -0.008 0.000 0.278 219 C C 2.414 177.445 174.990 0.068 0.000 1.447 219 C CA 0.581 59.643 59.018 0.074 0.000 1.773 219 C CB -1.754 26.041 27.740 0.090 0.000 1.793 219 C HN 0.212 nan 8.230 nan 0.000 0.544 220 L N -1.218 120.059 121.223 0.089 0.000 2.500 220 L HA 0.159 4.495 4.340 -0.008 0.000 0.219 220 L C 2.235 179.135 176.870 0.050 0.000 1.057 220 L CA 0.483 55.368 54.840 0.075 0.000 0.854 220 L CB -0.358 41.761 42.059 0.101 0.000 1.078 220 L HN 0.221 nan 8.230 nan 0.000 0.480 221 L N -0.034 121.217 121.223 0.047 0.000 2.044 221 L HA -0.168 4.168 4.340 -0.008 0.000 0.205 221 L C 2.423 179.282 176.870 -0.019 0.000 1.075 221 L CA 1.363 56.213 54.840 0.016 0.000 0.747 221 L CB -0.238 41.829 42.059 0.014 0.000 0.903 221 L HN 0.182 nan 8.230 nan 0.000 0.435 222 I N -0.001 120.522 120.570 -0.078 0.000 2.657 222 I HA -0.309 3.856 4.170 -0.008 0.000 0.261 222 I C 2.157 178.256 176.117 -0.030 0.000 1.212 222 I CA 1.269 62.462 61.300 -0.178 0.000 1.453 222 I CB -0.038 37.761 38.000 -0.335 0.000 1.092 222 I HN 0.243 nan 8.210 nan 0.000 0.452 223 K N 0.210 120.622 120.400 0.019 0.000 2.366 223 K HA -0.005 4.310 4.320 -0.008 0.000 0.198 223 K C 0.625 177.274 176.600 0.081 0.000 1.044 223 K CA 0.556 56.880 56.287 0.063 0.000 0.973 223 K CB 0.033 32.562 32.500 0.049 0.000 0.767 223 K HN 0.343 nan 8.250 nan 0.000 0.475 224 N N 0.671 119.413 118.700 0.070 0.000 2.338 224 N HA 0.188 4.923 4.740 -0.008 0.000 0.251 224 N C -0.804 174.768 175.510 0.102 0.000 1.199 224 N CA 0.143 53.239 53.050 0.076 0.000 0.879 224 N CB 0.933 39.449 38.487 0.049 0.000 1.159 224 N HN 0.062 nan 8.380 nan 0.000 0.514 225 I N 1.169 121.833 120.570 0.158 0.000 2.448 225 I HA 0.251 4.416 4.170 -0.008 0.000 0.281 225 I C 0.054 176.373 176.117 0.336 0.000 1.027 225 I CA -0.752 60.684 61.300 0.227 0.000 1.111 225 I CB 1.628 39.742 38.000 0.191 0.000 1.236 225 I HN -0.334 nan 8.210 nan 0.000 0.452 226 R N 3.851 124.487 120.500 0.226 0.000 2.446 226 R HA 0.007 4.343 4.340 -0.008 0.000 0.314 226 R C -0.018 176.355 176.300 0.122 0.000 1.003 226 R CA 0.101 56.293 56.100 0.154 0.000 1.018 226 R CB -0.206 30.151 30.300 0.095 0.000 0.945 226 R HN 0.418 nan 8.270 nan 0.000 0.419 227 H N 1.780 120.720 119.070 -0.216 0.000 2.707 227 H HA 0.307 4.859 4.556 -0.008 0.000 0.359 227 H C -0.596 174.537 175.328 -0.326 0.000 1.113 227 H CA -0.053 55.613 56.048 -0.638 0.000 1.422 227 H CB 0.651 29.675 29.762 -1.231 0.000 1.443 227 H HN 0.208 nan 8.280 nan 0.000 0.591 228 V N 4.253 123.536 119.914 -1.052 0.000 2.914 228 V HA 0.481 4.597 4.120 -0.008 0.000 0.314 228 V C 1.269 176.884 176.094 -0.797 0.000 1.084 228 V CA -0.318 61.593 62.300 -0.648 0.000 0.963 228 V CB 1.254 32.893 31.823 -0.306 0.000 1.025 228 V HN 1.245 nan 8.190 nan 0.000 0.432 229 G N 1.704 110.262 108.800 -0.404 0.000 2.660 229 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.338 229 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.338 229 G C 0.291 175.042 174.900 -0.248 0.000 1.336 229 G CA 0.926 45.873 45.100 -0.254 0.000 0.990 229 G HN 0.853 nan 8.290 nan 0.000 0.537 230 D N 1.340 121.675 120.400 -0.108 0.000 3.008 230 D HA 0.257 4.893 4.640 -0.008 0.000 0.312 230 D C -0.475 175.872 176.300 0.078 0.000 1.361 230 D CA -0.259 53.773 54.000 0.053 0.000 0.858 230 D CB -0.356 40.537 40.800 0.156 0.000 1.098 230 D HN 0.247 nan 8.370 nan 0.000 0.482 231 D N 1.416 121.791 120.400 -0.042 0.000 2.382 231 D HA 0.187 4.822 4.640 -0.008 0.000 0.245 231 D C 0.864 177.393 176.300 0.382 0.000 1.120 231 D CA 0.317 54.419 54.000 0.171 0.000 0.890 231 D CB 1.129 42.047 40.800 0.197 0.000 1.201 231 D HN 0.357 nan 8.370 nan 0.000 0.433 232 R N 0.635 121.413 120.500 0.463 0.000 2.739 232 R HA 0.641 4.976 4.340 -0.008 0.000 0.271 232 R C -1.245 175.330 176.300 0.457 0.000 1.010 232 R CA -0.858 55.554 56.100 0.520 0.000 0.897 232 R CB 0.933 31.494 30.300 0.436 0.000 1.236 232 R HN 0.262 nan 8.270 nan 0.000 0.466 233 I N 2.218 122.968 120.570 0.300 0.000 2.362 233 I HA 0.270 4.436 4.170 -0.008 0.000 0.289 233 I C -0.813 175.203 176.117 -0.169 0.000 0.994 233 I CA -1.261 60.064 61.300 0.042 0.000 1.158 233 I CB 1.874 39.881 38.000 0.013 0.000 1.315 233 I HN 0.419 nan 8.210 nan 0.000 0.451 234 L N 8.655 129.563 121.223 -0.524 0.000 2.275 234 L HA 0.597 4.933 4.340 -0.008 0.000 0.288 234 L C -0.777 175.822 176.870 -0.452 0.000 1.046 234 L CA 0.071 54.482 54.840 -0.716 0.000 0.805 234 L CB 0.772 41.929 42.059 -1.502 0.000 1.193 234 L HN 0.406 nan 8.230 nan 0.000 0.426 235 I N 5.021 125.385 120.570 -0.343 0.000 2.499 235 I HA 0.369 4.534 4.170 -0.008 0.000 0.288 235 I C -0.689 175.286 176.117 -0.237 0.000 1.048 235 I CA -0.623 60.566 61.300 -0.186 0.000 1.062 235 I CB 1.519 39.454 38.000 -0.108 0.000 1.238 235 I HN 0.548 nan 8.210 nan 0.000 0.426 236 H N 4.542 123.596 119.070 -0.026 0.000 2.616 236 H HA 0.779 5.331 4.556 -0.008 0.000 0.353 236 H C -1.110 174.322 175.328 0.172 0.000 1.170 236 H CA -0.709 55.337 56.048 -0.003 0.000 1.212 236 H CB 3.042 32.767 29.762 -0.062 0.000 1.653 236 H HN 0.331 nan 8.280 nan 0.000 0.537 237 V N 0.974 121.006 119.914 0.196 0.000 2.881 237 V HA 0.338 4.453 4.120 -0.008 0.000 0.275 237 V C -0.617 175.335 176.094 -0.237 0.000 1.518 237 V CA -0.478 61.803 62.300 -0.033 0.000 0.936 237 V CB 1.624 33.467 31.823 0.033 0.000 1.165 237 V HN 0.969 nan 8.190 nan 0.000 0.447 238 G N 3.557 112.008 108.800 -0.581 0.000 2.442 238 G HA2 0.403 4.359 3.960 -0.008 0.000 0.249 238 G HA3 0.403 4.359 3.960 -0.008 0.000 0.249 238 G C 0.521 175.370 174.900 -0.085 0.000 1.263 238 G CA 0.389 45.350 45.100 -0.232 0.000 0.846 238 G HN 1.157 nan 8.290 nan 0.000 0.555 239 D N -0.312 120.094 120.400 0.010 0.000 2.363 239 D HA -0.031 4.604 4.640 -0.008 0.000 0.226 239 D C 1.342 177.635 176.300 -0.012 0.000 1.020 239 D CA 0.337 54.351 54.000 0.022 0.000 0.892 239 D CB 0.301 41.163 40.800 0.103 0.000 0.900 239 D HN 0.137 nan 8.370 nan 0.000 0.531 240 S N -0.126 115.544 115.700 -0.050 0.000 2.588 240 S HA 0.036 4.501 4.470 -0.008 0.000 0.245 240 S C -0.107 174.448 174.600 -0.075 0.000 1.021 240 S CA -0.678 57.479 58.200 -0.071 0.000 1.006 240 S CB 0.113 63.247 63.200 -0.110 0.000 0.830 240 S HN 0.237 nan 8.310 nan 0.000 0.468 241 D N 2.728 123.088 120.400 -0.068 0.000 2.343 241 D HA 0.150 4.786 4.640 -0.008 0.000 0.255 241 D C -1.880 174.331 176.300 -0.149 0.000 1.187 241 D CA -1.737 52.226 54.000 -0.062 0.000 0.875 241 D CB 1.519 42.330 40.800 0.018 0.000 1.136 241 D HN 0.019 nan 8.370 nan 0.000 0.469 242 P HA -0.044 nan 4.420 nan 0.000 0.223 242 P C 0.498 177.508 177.300 -0.484 0.000 1.144 242 P CA 0.961 63.764 63.100 -0.494 0.000 0.783 242 P CB 0.033 31.278 31.700 -0.758 0.000 0.771 243 F N -2.953 117.003 119.950 0.011 0.000 2.720 243 F HA 0.155 4.677 4.527 -0.008 0.000 0.301 243 F C 1.955 177.748 175.800 -0.012 0.000 1.103 243 F CA -0.648 57.374 58.000 0.036 0.000 1.291 243 F CB -0.544 38.441 39.000 -0.025 0.000 1.086 243 F HN -0.212 nan 8.300 nan 0.000 0.592 244 L N 1.188 122.475 121.223 0.106 0.000 1.987 244 L HA -0.296 4.040 4.340 -0.008 0.000 0.230 244 L C 2.284 179.158 176.870 0.007 0.000 1.089 244 L CA 2.158 57.032 54.840 0.057 0.000 0.802 244 L CB -0.707 41.363 42.059 0.019 0.000 0.905 244 L HN 0.011 nan 8.230 nan 0.000 0.441 245 E N -0.709 119.475 120.200 -0.026 0.000 2.106 245 E HA -0.200 4.145 4.350 -0.008 0.000 0.192 245 E C 2.202 178.724 176.600 -0.129 0.000 0.984 245 E CA 1.455 57.819 56.400 -0.061 0.000 0.806 245 E CB -0.059 29.608 29.700 -0.055 0.000 0.750 245 E HN 0.702 nan 8.360 nan 0.000 0.458 246 E N -1.148 118.928 120.200 -0.207 0.000 2.042 246 E HA -0.101 4.244 4.350 -0.008 0.000 0.189 246 E C 1.589 177.795 176.600 -0.658 0.000 0.974 246 E CA 0.676 56.800 56.400 -0.460 0.000 0.806 246 E CB 0.080 29.391 29.700 -0.648 0.000 0.769 246 E HN 0.379 nan 8.360 nan 0.000 0.451 247 H N -0.699 118.204 119.070 -0.279 0.000 2.604 247 H HA 0.141 4.693 4.556 -0.008 0.000 0.273 247 H C 0.227 175.436 175.328 -0.199 0.000 0.971 247 H CA 0.396 56.171 56.048 -0.454 0.000 1.249 247 H CB 0.659 29.761 29.762 -1.099 0.000 1.449 247 H HN 0.094 nan 8.280 nan 0.000 0.512 248 L N -0.425 120.812 121.223 0.022 0.000 2.454 248 L HA 0.453 4.789 4.340 -0.008 0.000 0.258 248 L C -0.745 176.154 176.870 0.047 0.000 1.025 248 L CA -0.746 54.140 54.840 0.077 0.000 0.901 248 L CB 1.558 43.716 42.059 0.165 0.000 1.210 248 L HN -0.254 nan 8.230 nan 0.000 0.457 249 K N 3.425 123.838 120.400 0.022 0.000 2.244 249 K HA 0.375 4.690 4.320 -0.008 0.000 0.263 249 K C -1.912 174.707 176.600 0.031 0.000 1.103 249 K CA -1.449 54.846 56.287 0.013 0.000 0.966 249 K CB 1.090 33.585 32.500 -0.008 0.000 1.429 249 K HN 0.294 nan 8.250 nan 0.000 0.434 250 P HA -0.157 nan 4.420 nan 0.000 0.221 250 P C 0.261 177.574 177.300 0.021 0.000 1.150 250 P CA 0.964 64.085 63.100 0.036 0.000 0.800 250 P CB 0.329 32.048 31.700 0.032 0.000 0.787 251 E N -0.091 120.117 120.200 0.013 0.000 2.171 251 E HA -0.166 4.180 4.350 -0.008 0.000 0.197 251 E C 1.880 178.488 176.600 0.013 0.000 0.997 251 E CA 0.906 57.311 56.400 0.008 0.000 0.810 251 E CB -1.304 28.399 29.700 0.004 0.000 0.738 251 E HN 0.264 nan 8.360 nan 0.000 0.467 252 L N 0.249 121.484 121.223 0.020 0.000 2.042 252 L HA -0.173 4.163 4.340 -0.008 0.000 0.210 252 L C 2.461 179.349 176.870 0.029 0.000 1.076 252 L CA 0.997 55.853 54.840 0.026 0.000 0.749 252 L CB -0.485 41.595 42.059 0.035 0.000 0.893 252 L HN 0.233 nan 8.230 nan 0.000 0.432 253 L N -0.397 120.844 121.223 0.029 0.000 2.046 253 L HA -0.225 4.110 4.340 -0.008 0.000 0.208 253 L C 2.594 179.472 176.870 0.014 0.000 1.077 253 L CA 1.123 55.975 54.840 0.020 0.000 0.747 253 L CB -0.142 41.926 42.059 0.015 0.000 0.896 253 L HN 0.306 nan 8.230 nan 0.000 0.432 254 L N 0.265 121.496 121.223 0.014 0.000 2.017 254 L HA -0.259 4.076 4.340 -0.008 0.000 0.208 254 L C 2.344 179.226 176.870 0.019 0.000 1.073 254 L CA 1.959 56.807 54.840 0.014 0.000 0.745 254 L CB -0.828 41.233 42.059 0.004 0.000 0.894 254 L HN 0.367 nan 8.230 nan 0.000 0.432 255 E N -0.654 119.557 120.200 0.018 0.000 2.153 255 E HA -0.171 4.175 4.350 -0.008 0.000 0.194 255 E C 2.134 178.750 176.600 0.027 0.000 0.988 255 E CA 1.082 57.494 56.400 0.020 0.000 0.811 255 E CB -0.015 29.696 29.700 0.018 0.000 0.746 255 E HN 0.588 nan 8.360 nan 0.000 0.466 256 A N 0.634 123.471 122.820 0.029 0.000 1.854 256 A HA -0.109 4.206 4.320 -0.008 0.000 0.214 256 A C 2.406 180.015 177.584 0.042 0.000 1.192 256 A CA 0.879 52.936 52.037 0.032 0.000 0.611 256 A CB -0.586 18.430 19.000 0.026 0.000 0.832 256 A HN 0.128 nan 8.150 nan 0.000 0.442 257 V N 0.465 120.407 119.914 0.046 0.000 2.828 257 V HA -0.143 3.972 4.120 -0.008 0.000 0.260 257 V C 1.360 177.511 176.094 0.095 0.000 1.101 257 V CA 1.587 63.940 62.300 0.089 0.000 1.123 257 V CB -0.956 30.928 31.823 0.101 0.000 0.704 257 V HN 0.499 nan 8.190 nan 0.000 0.493 258 K N -0.025 120.411 120.400 0.060 0.000 2.350 258 K HA 0.410 4.725 4.320 -0.008 0.000 0.279 258 K C 0.859 177.491 176.600 0.053 0.000 1.027 258 K CA 0.678 56.993 56.287 0.047 0.000 0.969 258 K CB 0.419 32.937 32.500 0.030 0.000 0.954 258 K HN 0.301 nan 8.250 nan 0.000 0.474 259 A N 2.012 124.862 122.820 0.050 0.000 2.945 259 A HA -0.143 4.173 4.320 -0.008 0.000 0.251 259 A C -0.107 177.519 177.584 0.070 0.000 1.355 259 A CA 1.521 53.587 52.037 0.050 0.000 0.905 259 A CB -2.274 16.750 19.000 0.040 0.000 1.104 259 A HN 0.642 nan 8.150 nan 0.000 0.733 260 T N -0.380 114.231 114.554 0.096 0.000 2.906 260 T HA 0.537 4.882 4.350 -0.008 0.000 0.295 260 T C 1.308 176.101 174.700 0.154 0.000 1.061 260 T CA 0.150 62.334 62.100 0.140 0.000 1.000 260 T CB 1.721 70.699 68.868 0.184 0.000 1.103 260 T HN 1.194 nan 8.240 nan 0.000 0.486 261 S N 0.060 115.854 115.700 0.156 0.000 2.500 261 S HA -0.103 4.363 4.470 -0.008 0.000 0.239 261 S C 1.192 175.804 174.600 0.021 0.000 0.989 261 S CA 0.564 58.817 58.200 0.088 0.000 0.951 261 S CB -0.486 62.751 63.200 0.061 0.000 0.759 261 S HN 0.792 nan 8.310 nan 0.000 0.523 262 W N 1.963 123.279 121.300 0.026 0.000 3.047 262 W HA 0.336 4.991 4.660 -0.008 0.000 0.250 262 W C 1.145 177.673 176.519 0.015 0.000 1.314 262 W CA -0.500 56.828 57.345 -0.028 0.000 1.540 262 W CB -0.254 29.202 29.460 -0.006 0.000 1.127 262 W HN 0.367 nan 8.180 nan 0.000 0.679 263 Q N 1.311 121.217 119.800 0.177 0.000 2.283 263 Q HA -0.097 4.238 4.340 -0.008 0.000 0.301 263 Q C 0.410 176.367 176.000 -0.073 0.000 1.063 263 Q CA 1.429 57.272 55.803 0.066 0.000 0.952 263 Q CB 0.217 28.975 28.738 0.033 0.000 1.166 263 Q HN 0.180 nan 8.270 nan 0.000 0.381 264 D N 2.007 122.333 120.400 -0.122 0.000 2.911 264 D HA -0.247 4.388 4.640 -0.008 0.000 0.199 264 D C -0.723 175.294 176.300 -0.472 0.000 1.041 264 D CA 1.498 55.315 54.000 -0.306 0.000 1.013 264 D CB -1.456 39.085 40.800 -0.431 0.000 1.093 264 D HN 0.736 nan 8.370 nan 0.000 0.431 265 Y N -0.663 119.622 120.300 -0.025 0.000 2.660 265 Y HA 0.454 5.000 4.550 -0.008 0.000 0.254 265 Y C 0.296 176.301 175.900 0.174 0.000 1.176 265 Y CA -0.211 57.898 58.100 0.014 0.000 1.195 265 Y CB 1.284 39.586 38.460 -0.263 0.000 1.190 265 Y HN -0.146 nan 8.280 nan 0.000 0.535 266 V N 2.014 122.045 119.914 0.196 0.000 2.445 266 V HA 0.191 4.307 4.120 -0.008 0.000 0.283 266 V C -0.750 175.354 176.094 0.017 0.000 1.014 266 V CA -0.941 61.435 62.300 0.127 0.000 0.852 266 V CB 1.344 33.234 31.823 0.113 0.000 1.021 266 V HN 0.265 nan 8.190 nan 0.000 0.435 267 E N 5.734 125.912 120.200 -0.036 0.000 2.151 267 E HA 0.715 5.060 4.350 -0.008 0.000 0.275 267 E C -1.114 175.397 176.600 -0.148 0.000 0.936 267 E CA -0.753 55.592 56.400 -0.091 0.000 0.777 267 E CB 2.234 31.872 29.700 -0.105 0.000 1.108 267 E HN 0.566 nan 8.360 nan 0.000 0.401 268 I N 3.541 124.035 120.570 -0.128 0.000 2.328 268 I HA 0.215 4.380 4.170 -0.008 0.000 0.287 268 I C -0.162 175.848 176.117 -0.177 0.000 1.012 268 I CA -0.854 60.358 61.300 -0.146 0.000 1.195 268 I CB 1.181 39.135 38.000 -0.076 0.000 1.350 268 I HN 0.376 nan 8.210 nan 0.000 0.464 269 K N 6.158 126.375 120.400 -0.305 0.000 2.285 269 K HA 0.240 4.556 4.320 -0.008 0.000 0.286 269 K C 0.703 177.209 176.600 -0.157 0.000 1.072 269 K CA -0.740 55.378 56.287 -0.282 0.000 0.913 269 K CB 1.621 33.805 32.500 -0.527 0.000 1.067 269 K HN 0.377 nan 8.250 nan 0.000 0.479 270 K N 1.096 121.458 120.400 -0.063 0.000 1.973 270 K HA -0.070 4.245 4.320 -0.008 0.000 0.212 270 K C 0.132 176.755 176.600 0.038 0.000 1.047 270 K CA 0.798 57.083 56.287 -0.004 0.000 0.937 270 K CB -0.220 32.295 32.500 0.025 0.000 0.721 270 K HN 0.488 nan 8.250 nan 0.000 0.440 271 V N 1.978 121.947 119.914 0.092 0.000 4.190 271 V HA -0.223 3.892 4.120 -0.008 0.000 0.437 271 V C -0.217 176.083 176.094 0.343 0.000 0.680 271 V CA 0.542 62.959 62.300 0.196 0.000 1.799 271 V CB -1.596 30.217 31.823 -0.016 0.000 2.188 271 V HN 0.549 nan 8.190 nan 0.000 0.488 272 H N 4.191 123.408 119.070 0.246 0.000 2.848 272 H HA 0.476 5.027 4.556 -0.008 0.000 0.341 272 H C 1.228 176.662 175.328 0.176 0.000 1.060 272 H CA 1.963 58.119 56.048 0.181 0.000 1.444 272 H CB 1.181 31.010 29.762 0.111 0.000 1.446 272 H HN 1.433 nan 8.280 nan 0.000 0.583 273 G N 3.437 111.901 108.800 -0.559 0.000 2.225 273 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.254 273 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.254 273 G C 0.088 174.764 174.900 -0.374 0.000 0.988 273 G CA 0.148 44.908 45.100 -0.568 0.000 0.625 273 G HN 0.520 nan 8.290 nan 0.000 0.527 274 F N 1.768 121.676 119.950 -0.069 0.000 2.418 274 F HA 0.535 5.058 4.527 -0.008 0.000 0.341 274 F C 1.148 176.875 175.800 -0.121 0.000 1.120 274 F CA -0.264 57.729 58.000 -0.011 0.000 1.232 274 F CB 0.651 39.738 39.000 0.145 0.000 1.175 274 F HN 0.022 nan 8.300 nan 0.000 0.569 275 D N 0.051 120.538 120.400 0.145 0.000 2.376 275 D HA -0.013 4.623 4.640 -0.008 0.000 0.281 275 D C 0.413 176.743 176.300 0.050 0.000 1.215 275 D CA 0.198 54.255 54.000 0.095 0.000 1.062 275 D CB 0.411 41.327 40.800 0.193 0.000 1.124 275 D HN 0.701 nan 8.370 nan 0.000 0.550 276 H N -1.524 117.603 119.070 0.096 0.000 2.986 276 H HA 0.234 4.786 4.556 -0.007 0.000 0.267 276 H C 0.425 175.950 175.328 0.328 0.000 1.072 276 H CA 0.304 56.495 56.048 0.239 0.000 1.202 276 H CB 0.171 30.110 29.762 0.295 0.000 1.535 276 H HN 0.163 nan 8.280 nan 0.000 0.522 277 S N -1.050 114.806 115.700 0.261 0.000 2.626 277 S HA -0.056 4.409 4.470 -0.008 0.000 0.257 277 S C 0.749 175.276 174.600 -0.121 0.000 1.288 277 S CA -0.429 57.843 58.200 0.120 0.000 0.980 277 S CB 0.145 63.474 63.200 0.215 0.000 0.975 277 S HN 0.346 nan 8.310 nan 0.000 0.577 278 Y N -0.379 119.812 120.300 -0.182 0.000 2.578 278 Y HA 0.152 4.697 4.550 -0.008 0.000 0.297 278 Y C 1.302 177.001 175.900 -0.334 0.000 1.176 278 Y CA 0.447 58.331 58.100 -0.360 0.000 1.315 278 Y CB -0.508 37.696 38.460 -0.426 0.000 1.031 278 Y HN 0.691 nan 8.280 nan 0.000 0.524 279 Y N -2.377 117.943 120.300 0.032 0.000 2.420 279 Y HA -0.184 4.361 4.550 -0.008 0.000 0.292 279 Y C 2.108 178.078 175.900 0.117 0.000 1.119 279 Y CA 0.772 58.899 58.100 0.046 0.000 1.229 279 Y CB -0.132 38.388 38.460 0.099 0.000 1.026 279 Y HN 0.257 nan 8.280 nan 0.000 0.554 280 F N -0.725 119.331 119.950 0.177 0.000 2.147 280 F HA -0.104 4.419 4.527 -0.007 0.000 0.291 280 F C 1.900 177.689 175.800 -0.018 0.000 1.093 280 F CA 0.898 59.044 58.000 0.244 0.000 1.263 280 F CB -0.678 38.483 39.000 0.268 0.000 1.036 280 F HN -0.258 nan 8.300 nan 0.000 0.481 281 V N 1.382 120.810 119.914 -0.810 0.000 2.233 281 V HA -0.347 3.768 4.120 -0.008 0.000 0.247 281 V C 2.788 178.345 176.094 -0.896 0.000 1.050 281 V CA 2.395 63.982 62.300 -1.188 0.000 1.010 281 V CB -1.330 29.714 31.823 -1.299 0.000 0.637 281 V HN 0.644 nan 8.190 nan 0.000 0.444 282 S N -0.687 114.558 115.700 -0.757 0.000 2.440 282 S HA -0.244 4.221 4.470 -0.008 0.000 0.240 282 S C 1.784 175.955 174.600 -0.715 0.000 1.014 282 S CA 1.993 59.627 58.200 -0.944 0.000 0.980 282 S CB -0.799 61.509 63.200 -1.487 0.000 0.775 282 S HN 0.629 nan 8.310 nan 0.000 0.499 283 T N 1.077 115.280 114.554 -0.585 0.000 2.851 283 T HA 0.178 4.524 4.350 -0.008 0.000 0.262 283 T C 0.739 174.880 174.700 -0.930 0.000 1.043 283 T CA 1.002 62.699 62.100 -0.672 0.000 1.140 283 T CB -0.373 68.045 68.868 -0.750 0.000 0.872 283 T HN 0.563 nan 8.240 nan 0.000 0.446 284 F N 0.381 120.043 119.950 -0.480 0.000 2.660 284 F HA 0.321 4.843 4.527 -0.008 0.000 0.302 284 F C 1.793 177.490 175.800 -0.172 0.000 1.103 284 F CA -0.384 57.383 58.000 -0.390 0.000 1.340 284 F CB -0.253 38.356 39.000 -0.652 0.000 1.048 284 F HN -0.081 nan 8.300 nan 0.000 0.551 285 V N 1.454 121.203 119.914 -0.275 0.000 2.358 285 V HA -0.168 3.948 4.120 -0.008 0.000 0.246 285 V C -0.343 175.617 176.094 -0.224 0.000 1.047 285 V CA 1.967 63.999 62.300 -0.446 0.000 1.035 285 V CB -1.007 30.227 31.823 -0.982 0.000 0.658 285 V HN 0.171 nan 8.190 nan 0.000 0.452 286 P HA -0.188 nan 4.420 nan 0.000 0.216 286 P C 1.621 179.018 177.300 0.162 0.000 1.150 286 P CA 1.566 64.702 63.100 0.060 0.000 0.837 286 P CB 0.082 31.793 31.700 0.017 0.000 0.786 287 E N -1.389 118.892 120.200 0.134 0.000 2.152 287 E HA -0.206 4.140 4.350 -0.008 0.000 0.192 287 E C 1.831 178.542 176.600 0.184 0.000 0.983 287 E CA 0.918 57.420 56.400 0.171 0.000 0.818 287 E CB -0.351 29.460 29.700 0.184 0.000 0.758 287 E HN 0.379 nan 8.360 nan 0.000 0.467 288 H N -0.622 118.525 119.070 0.128 0.000 2.395 288 H HA 0.036 4.587 4.556 -0.008 0.000 0.299 288 H C 1.999 177.562 175.328 0.391 0.000 1.070 288 H CA 0.992 57.158 56.048 0.197 0.000 1.356 288 H CB 0.197 30.128 29.762 0.282 0.000 1.401 288 H HN 0.329 nan 8.280 nan 0.000 0.524 289 A N 1.027 124.169 122.820 0.537 0.000 2.019 289 A HA -0.184 4.131 4.320 -0.008 0.000 0.219 289 A C 2.209 179.893 177.584 0.168 0.000 1.164 289 A CA 1.695 54.109 52.037 0.627 0.000 0.644 289 A CB -0.258 19.197 19.000 0.758 0.000 0.805 289 A HN 0.513 nan 8.150 nan 0.000 0.449 290 E N -1.582 118.654 120.200 0.059 0.000 2.190 290 E HA -0.070 4.275 4.350 -0.008 0.000 0.191 290 E C 1.623 178.173 176.600 -0.082 0.000 0.978 290 E CA 0.544 56.837 56.400 -0.179 0.000 0.839 290 E CB -0.241 29.505 29.700 0.076 0.000 0.787 290 E HN 0.551 nan 8.360 nan 0.000 0.473 291 F N 1.613 121.468 119.950 -0.159 0.000 2.095 291 F HA -0.241 4.281 4.527 -0.007 0.000 0.298 291 F C 2.129 177.773 175.800 -0.260 0.000 1.104 291 F CA 1.950 59.803 58.000 -0.244 0.000 1.232 291 F CB -0.271 38.485 39.000 -0.407 0.000 0.987 291 F HN 0.134 nan 8.300 nan 0.000 0.475 292 H N 0.031 119.068 119.070 -0.055 0.000 2.389 292 H HA 0.029 4.580 4.556 -0.008 0.000 0.299 292 H C 2.423 177.610 175.328 -0.235 0.000 1.081 292 H CA 1.200 57.133 56.048 -0.193 0.000 1.345 292 H CB -0.982 28.707 29.762 -0.122 0.000 1.393 292 H HN 0.417 nan 8.280 nan 0.000 0.520 293 A N 1.377 124.119 122.820 -0.130 0.000 1.883 293 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 293 A C 2.525 180.035 177.584 -0.124 0.000 1.186 293 A CA 1.862 53.800 52.037 -0.165 0.000 0.624 293 A CB -0.598 18.078 19.000 -0.540 0.000 0.822 293 A HN 0.319 nan 8.150 nan 0.000 0.444 294 R N -0.403 119.999 120.500 -0.164 0.000 2.073 294 R HA -0.143 4.192 4.340 -0.008 0.000 0.234 294 R C 1.625 177.836 176.300 -0.149 0.000 1.134 294 R CA 1.718 57.741 56.100 -0.129 0.000 0.952 294 R CB -0.288 29.931 30.300 -0.133 0.000 0.850 294 R HN 0.550 nan 8.270 nan 0.000 0.433 295 N N 0.390 118.942 118.700 -0.245 0.000 2.453 295 N HA -0.109 4.626 4.740 -0.008 0.000 0.183 295 N C 1.327 176.778 175.510 -0.099 0.000 1.041 295 N CA 0.871 53.800 53.050 -0.202 0.000 0.900 295 N CB 0.108 38.405 38.487 -0.317 0.000 0.961 295 N HN 0.311 nan 8.380 nan 0.000 0.443 296 L N -0.610 120.566 121.223 -0.079 0.000 2.607 296 L HA 0.225 4.560 4.340 -0.008 0.000 0.228 296 L C 0.898 177.751 176.870 -0.028 0.000 1.123 296 L CA -0.038 54.778 54.840 -0.041 0.000 0.890 296 L CB 0.040 42.076 42.059 -0.039 0.000 1.103 296 L HN 0.112 nan 8.230 nan 0.000 0.468 297 G N 0.413 109.193 108.800 -0.032 0.000 2.198 297 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.257 297 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.257 297 G C 0.607 175.509 174.900 0.004 0.000 1.042 297 G CA 0.277 45.367 45.100 -0.016 0.000 0.791 297 G HN 0.329 nan 8.290 nan 0.000 0.502 298 L N -0.817 120.419 121.223 0.022 0.000 2.416 298 L HA 0.410 4.746 4.340 -0.008 0.000 0.216 298 L C 1.673 178.603 176.870 0.099 0.000 1.098 298 L CA 0.929 55.808 54.840 0.065 0.000 0.840 298 L CB -0.150 41.982 42.059 0.122 0.000 0.981 298 L HN 0.625 nan 8.230 nan 0.000 0.462 299 I N 0.000 120.619 120.570 0.081 0.000 2.984 299 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 299 I CA 0.000 61.362 61.300 0.103 0.000 1.566 299 I CB 0.000 38.103 38.000 0.172 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494