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 3o0k_1_A DATA FIRST_RESID 17 DATA SEQUENCE SMIMTVPTVK LNDGNHIPQL GYGVWQISND EAVSAVSEAL KAGYRHIDTA DATA SEQUENCE TIYGNEEGVG KAINGSGIAR ADIFLTTKLW NSDQGYESTL KAFDTSLKKL DATA SEQUENCE GTDYVDLYLI HWPMPSKDLF METWRAFIKL KEEGRVKSIG VSNFRTADLE DATA SEQUENCE RLIKESGVTP VLNQIELHPQ FQQDELRLFH GKHDIATEAW SPLGQGXLLE DATA SEQUENCE DPTLKSIAEK HAKSVAQIIL RWHIETGNIV IPKSITPARI KENFDIFDFT DATA SEQUENCE LNGTDHDAIT KLD 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.620 174.600 0.033 0.000 1.055 17 S CA 0.000 58.217 58.200 0.029 0.000 1.107 17 S CB 0.000 63.214 63.200 0.023 0.000 0.593 18 M N 2.237 121.859 119.600 0.037 0.000 2.233 18 M HA 0.430 4.910 4.480 -0.000 0.000 0.350 18 M C -0.603 175.727 176.300 0.050 0.000 1.176 18 M CA 0.614 55.938 55.300 0.039 0.000 1.150 18 M CB 0.597 33.221 32.600 0.041 0.000 1.530 18 M HN 0.146 nan 8.290 nan 0.000 0.459 19 I N 4.002 124.601 120.570 0.047 0.000 2.410 19 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 19 I C -0.591 175.554 176.117 0.047 0.000 1.009 19 I CA -0.780 60.557 61.300 0.061 0.000 1.111 19 I CB 1.639 39.673 38.000 0.058 0.000 1.262 19 I HN 0.576 nan 8.210 nan 0.000 0.443 20 M N 4.498 124.134 119.600 0.060 0.000 2.217 20 M HA 0.163 4.643 4.480 -0.000 0.000 0.352 20 M C 0.275 176.544 176.300 -0.051 0.000 1.376 20 M CA 0.137 55.453 55.300 0.027 0.000 1.107 20 M CB 0.129 32.783 32.600 0.091 0.000 1.723 20 M HN 0.439 nan 8.290 nan 0.000 0.461 21 T N 3.555 118.049 114.554 -0.100 0.000 2.779 21 T HA 0.277 4.626 4.350 -0.000 0.000 0.296 21 T C 0.388 174.854 174.700 -0.391 0.000 0.938 21 T CA -0.433 61.568 62.100 -0.166 0.000 1.119 21 T CB 0.263 69.063 68.868 -0.113 0.000 0.891 21 T HN 0.394 nan 8.240 nan 0.000 0.526 22 V N 8.379 128.020 119.914 -0.455 0.000 2.479 22 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 22 V C -1.591 174.187 176.094 -0.527 0.000 1.031 22 V CA -1.430 60.389 62.300 -0.802 0.000 1.038 22 V CB 0.040 31.587 31.823 -0.461 0.000 0.981 22 V HN 0.735 nan 8.190 nan 0.000 0.478 23 P HA 0.247 nan 4.420 nan 0.000 0.272 23 P C -0.202 177.007 177.300 -0.151 0.000 1.223 23 P CA -0.105 62.835 63.100 -0.267 0.000 0.784 23 P CB 0.483 32.067 31.700 -0.193 0.000 0.923 24 T N -1.582 112.931 114.554 -0.067 0.000 2.918 24 T HA 0.530 4.880 4.350 -0.000 0.000 0.286 24 T C -0.357 174.354 174.700 0.018 0.000 1.026 24 T CA -0.784 61.312 62.100 -0.007 0.000 1.031 24 T CB 0.878 69.784 68.868 0.064 0.000 1.046 24 T HN 0.072 nan 8.240 nan 0.000 0.479 25 V N 2.739 122.646 119.914 -0.012 0.000 2.370 25 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 25 V C 0.440 176.477 176.094 -0.095 0.000 1.023 25 V CA -0.928 61.349 62.300 -0.039 0.000 0.857 25 V CB 1.295 33.085 31.823 -0.054 0.000 0.985 25 V HN 0.981 nan 8.190 nan 0.000 0.443 26 K N 5.447 125.758 120.400 -0.149 0.000 2.349 26 K HA 0.460 4.780 4.320 -0.000 0.000 0.288 26 K C -0.671 175.795 176.600 -0.223 0.000 1.058 26 K CA -0.357 55.696 56.287 -0.389 0.000 0.953 26 K CB 0.454 32.738 32.500 -0.360 0.000 0.997 26 K HN 0.579 nan 8.250 nan 0.000 0.477 27 L N 3.208 124.305 121.223 -0.211 0.000 2.416 27 L HA 0.176 4.516 4.340 -0.000 0.000 0.262 27 L C 1.491 178.315 176.870 -0.076 0.000 1.093 27 L CA -0.798 53.983 54.840 -0.099 0.000 0.801 27 L CB 0.827 42.858 42.059 -0.045 0.000 1.191 27 L HN 0.794 nan 8.230 nan 0.000 0.459 28 N N -0.164 118.517 118.700 -0.031 0.000 2.585 28 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 28 N C 0.557 176.065 175.510 -0.003 0.000 1.102 28 N CA 1.040 54.083 53.050 -0.012 0.000 0.920 28 N CB -0.379 38.115 38.487 0.012 0.000 0.963 28 N HN 0.670 nan 8.380 nan 0.000 0.447 29 D N -2.526 117.872 120.400 -0.003 0.000 2.402 29 D HA 0.222 4.862 4.640 -0.000 0.000 0.216 29 D C 1.214 177.509 176.300 -0.009 0.000 1.128 29 D CA 0.008 54.010 54.000 0.004 0.000 0.833 29 D CB -0.352 40.459 40.800 0.019 0.000 0.971 29 D HN 0.266 nan 8.370 nan 0.000 0.503 30 G N 0.600 109.376 108.800 -0.039 0.000 2.205 30 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 30 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 30 G C 0.196 175.064 174.900 -0.053 0.000 0.980 30 G CA 0.192 45.263 45.100 -0.049 0.000 0.632 30 G HN 0.618 nan 8.290 nan 0.000 0.533 31 N N -0.040 118.645 118.700 -0.024 0.000 2.467 31 N HA 0.433 5.173 4.740 -0.000 0.000 0.262 31 N C -0.486 174.990 175.510 -0.056 0.000 1.234 31 N CA -0.352 52.735 53.050 0.063 0.000 0.952 31 N CB 0.334 38.893 38.487 0.121 0.000 1.158 31 N HN 0.376 nan 8.380 nan 0.000 0.463 32 H N 1.069 120.190 119.070 0.084 0.000 2.495 32 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 32 H C -0.686 174.639 175.328 -0.004 0.000 1.113 32 H CA -0.480 55.584 56.048 0.027 0.000 1.195 32 H CB 1.491 31.261 29.762 0.013 0.000 1.521 32 H HN 0.376 nan 8.280 nan 0.000 0.509 33 I N 3.987 124.498 120.570 -0.100 0.000 2.433 33 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 33 I C -2.660 173.263 176.117 -0.323 0.000 1.001 33 I CA -2.787 58.173 61.300 -0.568 0.000 1.119 33 I CB 2.023 39.543 38.000 -0.801 0.000 1.289 33 I HN 0.390 nan 8.210 nan 0.000 0.438 34 P HA 0.013 nan 4.420 nan 0.000 0.264 34 P C -0.206 177.137 177.300 0.073 0.000 1.193 34 P CA 0.233 63.311 63.100 -0.037 0.000 0.763 34 P CB 0.579 32.338 31.700 0.098 0.000 0.810 35 Q N 2.386 122.209 119.800 0.040 0.000 2.291 35 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 35 Q C 0.178 176.275 176.000 0.161 0.000 0.970 35 Q CA 0.804 56.655 55.803 0.081 0.000 0.876 35 Q CB -0.018 28.755 28.738 0.058 0.000 0.935 35 Q HN 0.293 nan 8.270 nan 0.000 0.455 36 L N -0.157 121.197 121.223 0.218 0.000 2.329 36 L HA 0.701 5.041 4.340 -0.000 0.000 0.279 36 L C -0.402 176.589 176.870 0.202 0.000 1.014 36 L CA -0.133 54.844 54.840 0.227 0.000 0.814 36 L CB 1.873 44.121 42.059 0.316 0.000 1.257 36 L HN -0.008 nan 8.230 nan 0.000 0.424 37 G N 2.363 111.158 108.800 -0.009 0.000 2.725 37 G HA2 0.391 4.351 3.960 -0.000 0.000 0.288 37 G HA3 0.391 4.351 3.960 -0.000 0.000 0.288 37 G C -2.294 172.664 174.900 0.097 0.000 1.399 37 G CA -0.491 44.459 45.100 -0.251 0.000 0.859 37 G HN 0.494 nan 8.290 nan 0.000 0.479 38 Y N 0.784 121.029 120.300 -0.091 0.000 2.331 38 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 38 Y C 0.454 176.280 175.900 -0.123 0.000 0.976 38 Y CA -1.079 56.886 58.100 -0.224 0.000 1.137 38 Y CB 1.440 39.586 38.460 -0.523 0.000 1.172 38 Y HN 0.636 nan 8.280 nan 0.000 0.478 39 G N 5.465 113.830 108.800 -0.725 0.000 2.333 39 G HA2 0.469 4.429 3.960 -0.000 0.000 0.290 39 G HA3 0.469 4.429 3.960 -0.000 0.000 0.290 39 G C -1.264 173.198 174.900 -0.729 0.000 1.150 39 G CA -0.487 44.290 45.100 -0.539 0.000 0.895 39 G HN 0.561 nan 8.290 nan 0.000 0.444 40 V N 3.833 123.538 119.914 -0.349 0.000 2.432 40 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 40 V C 0.023 176.112 176.094 -0.007 0.000 1.043 40 V CA -0.801 61.416 62.300 -0.137 0.000 0.925 40 V CB 1.045 32.891 31.823 0.039 0.000 0.985 40 V HN 0.793 nan 8.190 nan 0.000 0.466 41 W N 2.535 123.628 121.300 -0.344 0.000 2.312 41 W HA 0.356 5.016 4.660 -0.000 0.000 0.618 41 W C 1.006 177.078 176.519 -0.744 0.000 1.381 41 W CA -0.942 55.978 57.345 -0.709 0.000 1.158 41 W CB 0.637 29.811 29.460 -0.477 0.000 3.296 41 W HN 0.498 nan 8.180 nan 0.000 0.749 42 Q N 2.234 121.527 119.800 -0.844 0.000 2.380 42 Q HA 0.096 4.436 4.340 -0.000 0.000 0.254 42 Q C 0.322 176.133 176.000 -0.316 0.000 0.927 42 Q CA 0.092 55.514 55.803 -0.634 0.000 0.950 42 Q CB -1.188 27.072 28.738 -0.797 0.000 1.206 42 Q HN 0.301 nan 8.270 nan 0.000 0.414 43 I N -2.776 117.689 120.570 -0.176 0.000 2.934 43 I HA 0.383 4.553 4.170 -0.000 0.000 0.315 43 I C 0.649 176.737 176.117 -0.048 0.000 0.997 43 I CA -0.999 60.245 61.300 -0.094 0.000 1.184 43 I CB 1.089 39.068 38.000 -0.036 0.000 1.400 43 I HN -0.058 nan 8.210 nan 0.000 0.549 44 S N 2.090 117.769 115.700 -0.035 0.000 2.624 44 S HA 0.200 4.670 4.470 -0.000 0.000 0.263 44 S C 0.776 175.377 174.600 0.001 0.000 1.287 44 S CA -0.539 57.649 58.200 -0.020 0.000 0.990 44 S CB 0.933 64.119 63.200 -0.024 0.000 0.950 44 S HN 0.779 nan 8.310 nan 0.000 0.561 45 N N 1.415 120.117 118.700 0.004 0.000 2.069 45 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 45 N C 1.097 176.613 175.510 0.009 0.000 1.031 45 N CA 1.705 54.761 53.050 0.010 0.000 0.852 45 N CB -0.718 37.772 38.487 0.005 0.000 1.018 45 N HN 0.662 nan 8.380 nan 0.000 0.423 46 D N 1.022 121.423 120.400 0.002 0.000 2.117 46 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 46 D C 1.765 178.068 176.300 0.005 0.000 0.987 46 D CA 0.853 54.853 54.000 0.001 0.000 0.829 46 D CB -0.163 40.635 40.800 -0.004 0.000 0.961 46 D HN 0.445 nan 8.370 nan 0.000 0.460 47 E N 0.641 120.844 120.200 0.006 0.000 2.077 47 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 47 E C 2.130 178.750 176.600 0.033 0.000 0.989 47 E CA 0.935 57.343 56.400 0.014 0.000 0.800 47 E CB -0.045 29.659 29.700 0.007 0.000 0.746 47 E HN 0.174 nan 8.360 nan 0.000 0.452 48 A N 0.987 123.831 122.820 0.039 0.000 1.908 48 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 48 A C 2.508 180.123 177.584 0.052 0.000 1.181 48 A CA 1.339 53.414 52.037 0.064 0.000 0.627 48 A CB -0.754 18.284 19.000 0.064 0.000 0.818 48 A HN 0.121 nan 8.150 nan 0.000 0.445 49 V N -0.277 119.654 119.914 0.028 0.000 2.255 49 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 49 V C 2.811 178.907 176.094 0.003 0.000 1.051 49 V CA 2.451 64.759 62.300 0.014 0.000 1.018 49 V CB -0.931 30.895 31.823 0.005 0.000 0.641 49 V HN 0.566 nan 8.190 nan 0.000 0.445 50 S N -0.099 115.602 115.700 0.002 0.000 2.356 50 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 50 S C 2.195 176.777 174.600 -0.030 0.000 1.032 50 S CA 1.424 59.617 58.200 -0.012 0.000 1.005 50 S CB -0.479 62.717 63.200 -0.006 0.000 0.867 50 S HN 0.650 nan 8.310 nan 0.000 0.449 51 A N 1.008 123.826 122.820 -0.004 0.000 1.873 51 A HA -0.021 4.298 4.320 -0.000 0.000 0.215 51 A C 2.324 179.808 177.584 -0.166 0.000 1.186 51 A CA 1.432 53.449 52.037 -0.033 0.000 0.616 51 A CB -0.848 18.245 19.000 0.155 0.000 0.823 51 A HN 0.342 nan 8.150 nan 0.000 0.442 52 V N -0.078 119.818 119.914 -0.030 0.000 2.427 52 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 52 V C 2.755 178.789 176.094 -0.100 0.000 1.051 52 V CA 2.186 64.456 62.300 -0.050 0.000 1.048 52 V CB -0.788 31.070 31.823 0.059 0.000 0.666 52 V HN 0.543 nan 8.190 nan 0.000 0.456 53 S N -0.303 115.357 115.700 -0.068 0.000 2.370 53 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 53 S C 2.033 176.574 174.600 -0.099 0.000 1.033 53 S CA 1.849 60.011 58.200 -0.063 0.000 1.011 53 S CB -0.270 62.906 63.200 -0.040 0.000 0.852 53 S HN 0.662 nan 8.310 nan 0.000 0.457 54 E N 1.634 121.751 120.200 -0.139 0.000 2.077 54 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 54 E C 2.046 178.519 176.600 -0.212 0.000 0.989 54 E CA 1.242 57.549 56.400 -0.155 0.000 0.800 54 E CB -0.500 29.102 29.700 -0.163 0.000 0.746 54 E HN 0.397 nan 8.360 nan 0.000 0.452 55 A N 0.433 123.012 122.820 -0.401 0.000 1.883 55 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 55 A C 2.309 179.838 177.584 -0.093 0.000 1.186 55 A CA 1.568 53.326 52.037 -0.466 0.000 0.624 55 A CB -0.844 17.514 19.000 -1.071 0.000 0.822 55 A HN 0.336 nan 8.150 nan 0.000 0.444 56 L N -0.845 120.325 121.223 -0.090 0.000 2.083 56 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 56 L C 2.580 179.421 176.870 -0.047 0.000 1.083 56 L CA 1.558 56.389 54.840 -0.015 0.000 0.752 56 L CB -0.400 41.656 42.059 -0.005 0.000 0.899 56 L HN 0.367 nan 8.230 nan 0.000 0.433 57 K N 0.058 120.416 120.400 -0.069 0.000 2.097 57 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 57 K C 2.113 178.646 176.600 -0.112 0.000 1.050 57 K CA 1.297 57.541 56.287 -0.072 0.000 0.938 57 K CB -0.179 32.284 32.500 -0.061 0.000 0.718 57 K HN 0.272 nan 8.250 nan 0.000 0.442 58 A N 0.168 122.904 122.820 -0.140 0.000 2.168 58 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 58 A C 1.471 178.650 177.584 -0.674 0.000 1.152 58 A CA 1.367 53.251 52.037 -0.255 0.000 0.716 58 A CB -0.217 18.717 19.000 -0.109 0.000 0.794 58 A HN 0.465 nan 8.150 nan 0.000 0.465 59 G N -3.136 105.351 108.800 -0.522 0.000 2.192 59 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 59 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 59 G C -0.041 174.615 174.900 -0.407 0.000 0.999 59 G CA -0.133 44.624 45.100 -0.570 0.000 0.659 59 G HN 0.331 nan 8.290 nan 0.000 0.503 60 Y N 0.775 120.868 120.300 -0.345 0.000 2.610 60 Y HA 0.476 5.025 4.550 -0.000 0.000 0.332 60 Y C 1.667 177.641 175.900 0.123 0.000 1.201 60 Y CA 0.261 58.415 58.100 0.091 0.000 1.465 60 Y CB 0.593 39.108 38.460 0.092 0.000 1.283 60 Y HN -0.002 nan 8.280 nan 0.000 0.563 61 R N 2.046 122.767 120.500 0.369 0.000 2.629 61 R HA 0.104 4.444 4.340 -0.000 0.000 0.408 61 R C -1.037 175.490 176.300 0.378 0.000 1.057 61 R CA -0.189 56.085 56.100 0.291 0.000 1.119 61 R CB -0.029 30.401 30.300 0.216 0.000 1.403 61 R HN 0.826 nan 8.270 nan 0.000 0.576 62 H N 0.053 119.306 119.070 0.306 0.000 3.096 62 H HA 0.363 4.919 4.556 -0.000 0.000 0.335 62 H C -1.131 174.380 175.328 0.305 0.000 0.990 62 H CA -0.601 55.631 56.048 0.307 0.000 1.393 62 H CB 1.133 31.016 29.762 0.202 0.000 1.742 62 H HN -0.145 nan 8.280 nan 0.000 0.501 63 I N 4.580 125.477 120.570 0.544 0.000 2.465 63 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 63 I C -0.374 175.944 176.117 0.335 0.000 1.014 63 I CA -0.460 61.047 61.300 0.344 0.000 1.093 63 I CB 1.658 39.806 38.000 0.246 0.000 1.267 63 I HN 0.731 nan 8.210 nan 0.000 0.431 64 D N 4.477 124.992 120.400 0.191 0.000 2.471 64 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 64 D C -0.776 175.588 176.300 0.106 0.000 1.116 64 D CA 0.109 54.206 54.000 0.162 0.000 0.853 64 D CB 2.184 43.042 40.800 0.096 0.000 1.123 64 D HN 0.581 nan 8.370 nan 0.000 0.540 65 T N 1.214 115.847 114.554 0.131 0.000 2.676 65 T HA 0.837 5.187 4.350 -0.000 0.000 0.269 65 T C -1.581 173.161 174.700 0.070 0.000 0.952 65 T CA -0.376 61.824 62.100 0.167 0.000 1.040 65 T CB 1.441 70.415 68.868 0.177 0.000 1.352 65 T HN 0.456 nan 8.240 nan 0.000 0.554 66 A N 0.178 122.982 122.820 -0.027 0.000 2.520 66 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 66 A C 0.905 178.396 177.584 -0.155 0.000 1.051 66 A CA -0.229 51.675 52.037 -0.222 0.000 0.690 66 A CB 0.867 19.472 19.000 -0.657 0.000 1.281 66 A HN 0.757 nan 8.150 nan 0.000 0.402 67 T N 1.819 116.391 114.554 0.030 0.000 2.737 67 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 67 T C 1.732 176.406 174.700 -0.044 0.000 1.040 67 T CA 2.291 64.430 62.100 0.066 0.000 1.142 67 T CB -0.349 68.635 68.868 0.193 0.000 0.861 67 T HN 0.615 nan 8.240 nan 0.000 0.456 68 I N 0.614 121.078 120.570 -0.177 0.000 2.700 68 I HA -0.108 4.062 4.170 -0.000 0.000 0.261 68 I C 1.231 177.224 176.117 -0.207 0.000 1.219 68 I CA 0.910 61.938 61.300 -0.453 0.000 1.463 68 I CB -0.453 36.876 38.000 -1.118 0.000 1.092 68 I HN 0.223 nan 8.210 nan 0.000 0.452 69 Y N 1.039 121.308 120.300 -0.051 0.000 2.561 69 Y HA 0.302 4.852 4.550 -0.000 0.000 0.291 69 Y C 2.124 177.991 175.900 -0.055 0.000 1.141 69 Y CA -0.057 58.017 58.100 -0.043 0.000 1.303 69 Y CB -1.204 37.281 38.460 0.043 0.000 1.015 69 Y HN 0.255 nan 8.280 nan 0.000 0.547 70 G N 1.391 110.239 108.800 0.080 0.000 2.198 70 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 70 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 70 G C 0.293 175.221 174.900 0.045 0.000 1.025 70 G CA 0.634 45.754 45.100 0.033 0.000 0.769 70 G HN 0.583 nan 8.290 nan 0.000 0.507 71 N N -1.192 117.554 118.700 0.077 0.000 2.241 71 N HA 0.223 4.963 4.740 -0.000 0.000 0.238 71 N C 0.931 176.474 175.510 0.056 0.000 1.244 71 N CA 0.392 53.480 53.050 0.064 0.000 0.880 71 N CB 0.292 38.827 38.487 0.080 0.000 1.179 71 N HN 0.380 nan 8.380 nan 0.000 0.513 72 E N 1.042 121.269 120.200 0.045 0.000 2.110 72 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 72 E C 0.958 177.562 176.600 0.005 0.000 0.988 72 E CA 1.227 57.643 56.400 0.026 0.000 0.804 72 E CB 0.064 29.771 29.700 0.012 0.000 0.745 72 E HN 0.549 nan 8.360 nan 0.000 0.458 73 E N -0.281 119.920 120.200 0.001 0.000 2.077 73 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 73 E C 2.175 178.774 176.600 -0.003 0.000 0.989 73 E CA 1.015 57.410 56.400 -0.009 0.000 0.800 73 E CB -0.188 29.507 29.700 -0.009 0.000 0.746 73 E HN 0.321 nan 8.360 nan 0.000 0.452 74 G N 0.741 109.546 108.800 0.009 0.000 2.403 74 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 74 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 74 G C 1.751 176.663 174.900 0.021 0.000 1.154 74 G CA 0.463 45.572 45.100 0.014 0.000 0.784 74 G HN 0.103 nan 8.290 nan 0.000 0.538 75 V N 1.583 121.516 119.914 0.032 0.000 2.295 75 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 75 V C 3.123 179.228 176.094 0.017 0.000 1.049 75 V CA 2.129 64.455 62.300 0.042 0.000 1.024 75 V CB -0.988 30.871 31.823 0.059 0.000 0.648 75 V HN 0.427 nan 8.190 nan 0.000 0.447 76 G N -0.701 108.097 108.800 -0.003 0.000 2.418 76 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 76 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 76 G C 1.645 176.532 174.900 -0.021 0.000 1.158 76 G CA 1.021 46.105 45.100 -0.026 0.000 0.771 76 G HN 0.481 nan 8.290 nan 0.000 0.545 77 K N 0.558 120.950 120.400 -0.013 0.000 2.032 77 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 77 K C 2.792 179.388 176.600 -0.007 0.000 1.048 77 K CA 1.335 57.615 56.287 -0.012 0.000 0.927 77 K CB -0.326 32.169 32.500 -0.009 0.000 0.712 77 K HN 0.205 nan 8.250 nan 0.000 0.441 78 A N 1.317 124.137 122.820 -0.001 0.000 1.902 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 78 A C 2.099 179.683 177.584 0.000 0.000 1.181 78 A CA 1.483 53.520 52.037 -0.000 0.000 0.623 78 A CB -0.550 18.453 19.000 0.005 0.000 0.818 78 A HN 0.354 nan 8.150 nan 0.000 0.443 79 I N 0.073 120.645 120.570 0.003 0.000 2.179 79 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 79 I C 1.917 178.029 176.117 -0.007 0.000 1.088 79 I CA 1.319 62.620 61.300 0.002 0.000 1.357 79 I CB -0.404 37.593 38.000 -0.007 0.000 1.051 79 I HN 0.311 nan 8.210 nan 0.000 0.409 80 N N 0.722 119.412 118.700 -0.016 0.000 2.331 80 N HA -0.049 4.690 4.740 -0.000 0.000 0.180 80 N C 1.531 177.035 175.510 -0.010 0.000 1.019 80 N CA 1.225 54.265 53.050 -0.018 0.000 0.881 80 N CB -0.214 38.258 38.487 -0.026 0.000 0.972 80 N HN 0.361 nan 8.380 nan 0.000 0.435 81 G N -0.202 108.593 108.800 -0.008 0.000 3.523 81 G HA2 0.034 3.994 3.960 -0.000 0.000 0.270 81 G HA3 0.034 3.994 3.960 -0.000 0.000 0.270 81 G C 1.043 175.940 174.900 -0.005 0.000 1.134 81 G CA 0.037 45.133 45.100 -0.007 0.000 0.825 81 G HN 0.316 nan 8.290 nan 0.000 0.534 82 S N -0.927 114.772 115.700 -0.002 0.000 2.496 82 S HA 0.288 4.758 4.470 -0.000 0.000 0.224 82 S C 2.009 176.609 174.600 0.001 0.000 0.996 82 S CA 0.918 59.117 58.200 -0.001 0.000 0.927 82 S CB -0.005 63.198 63.200 0.005 0.000 0.774 82 S HN 1.327 nan 8.310 nan 0.000 0.524 83 G N 0.934 109.735 108.800 0.003 0.000 2.168 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 83 G C -0.049 174.857 174.900 0.010 0.000 0.977 83 G CA 0.492 45.595 45.100 0.005 0.000 0.659 83 G HN 0.602 nan 8.290 nan 0.000 0.533 84 I N 1.132 121.711 120.570 0.015 0.000 2.412 84 I HA 0.636 4.806 4.170 -0.000 0.000 0.296 84 I C 0.922 177.056 176.117 0.027 0.000 0.987 84 I CA -0.598 60.716 61.300 0.024 0.000 1.180 84 I CB 1.834 39.854 38.000 0.033 0.000 1.340 84 I HN 0.251 nan 8.210 nan 0.000 0.455 85 A N 4.694 127.533 122.820 0.032 0.000 2.498 85 A HA 0.146 4.466 4.320 -0.000 0.000 0.239 85 A C 1.399 179.012 177.584 0.048 0.000 1.068 85 A CA -0.171 51.888 52.037 0.036 0.000 0.766 85 A CB 0.267 19.290 19.000 0.038 0.000 1.003 85 A HN 0.876 nan 8.150 nan 0.000 0.497 86 R N 2.376 122.904 120.500 0.047 0.000 2.119 86 R HA -0.206 4.133 4.340 -0.000 0.000 0.246 86 R C 1.976 178.340 176.300 0.107 0.000 1.146 86 R CA 2.696 58.825 56.100 0.049 0.000 0.962 86 R CB -0.872 29.457 30.300 0.048 0.000 0.863 86 R HN 0.855 nan 8.270 nan 0.000 0.442 87 A N 0.054 122.953 122.820 0.133 0.000 2.070 87 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 87 A C 1.212 178.865 177.584 0.114 0.000 1.159 87 A CA 1.831 53.953 52.037 0.142 0.000 0.656 87 A CB -0.339 18.711 19.000 0.083 0.000 0.800 87 A HN 0.416 nan 8.150 nan 0.000 0.453 88 D N -0.842 119.615 120.400 0.094 0.000 2.339 88 D HA 0.222 4.862 4.640 -0.000 0.000 0.217 88 D C 0.068 176.442 176.300 0.123 0.000 1.050 88 D CA 0.310 54.368 54.000 0.095 0.000 0.856 88 D CB 0.247 41.089 40.800 0.071 0.000 0.922 88 D HN 0.425 nan 8.370 nan 0.000 0.518 89 I N 0.574 121.219 120.570 0.124 0.000 2.404 89 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 89 I C -0.657 175.563 176.117 0.171 0.000 0.992 89 I CA -1.041 60.350 61.300 0.152 0.000 1.149 89 I CB 1.849 39.911 38.000 0.103 0.000 1.315 89 I HN -0.272 nan 8.210 nan 0.000 0.446 90 F N 7.804 127.803 119.950 0.082 0.000 2.391 90 F HA 0.536 5.063 4.527 -0.000 0.000 0.359 90 F C -0.844 174.989 175.800 0.055 0.000 1.122 90 F CA -0.658 57.361 58.000 0.031 0.000 1.120 90 F CB 1.039 39.998 39.000 -0.070 0.000 1.142 90 F HN 0.245 nan 8.300 nan 0.000 0.483 91 L N 6.311 127.497 121.223 -0.063 0.000 2.356 91 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 91 L C -0.881 175.990 176.870 0.002 0.000 0.996 91 L CA 0.075 54.936 54.840 0.036 0.000 0.822 91 L CB 1.826 43.833 42.059 -0.087 0.000 1.256 91 L HN 0.559 nan 8.230 nan 0.000 0.413 92 T N 3.353 118.018 114.554 0.185 0.000 2.829 92 T HA 0.682 5.032 4.350 -0.000 0.000 0.280 92 T C -0.411 174.385 174.700 0.160 0.000 0.999 92 T CA -0.354 61.864 62.100 0.198 0.000 0.983 92 T CB 1.595 70.652 68.868 0.314 0.000 0.968 92 T HN 0.766 nan 8.240 nan 0.000 0.446 93 T N 1.842 116.509 114.554 0.188 0.000 2.804 93 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 93 T C -1.766 173.105 174.700 0.284 0.000 1.099 93 T CA -0.808 61.413 62.100 0.202 0.000 1.011 93 T CB 1.200 70.179 68.868 0.184 0.000 1.291 93 T HN 0.559 nan 8.240 nan 0.000 0.523 94 K N 1.677 122.214 120.400 0.228 0.000 2.501 94 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 94 K C -1.423 175.302 176.600 0.208 0.000 0.934 94 K CA -0.974 55.374 56.287 0.102 0.000 0.797 94 K CB 2.072 34.510 32.500 -0.102 0.000 1.270 94 K HN 0.359 nan 8.250 nan 0.000 0.431 95 L N 3.886 125.144 121.223 0.058 0.000 2.313 95 L HA 0.245 4.585 4.340 -0.000 0.000 0.282 95 L C -0.234 176.836 176.870 0.332 0.000 1.092 95 L CA -0.084 54.873 54.840 0.196 0.000 0.831 95 L CB 0.174 42.288 42.059 0.091 0.000 1.159 95 L HN 0.797 nan 8.230 nan 0.000 0.442 96 W N 6.140 127.554 121.300 0.190 0.000 2.202 96 W HA 0.036 4.696 4.660 -0.000 0.000 0.332 96 W C 0.745 177.355 176.519 0.153 0.000 1.263 96 W CA -0.693 56.755 57.345 0.171 0.000 1.223 96 W CB 0.920 30.450 29.460 0.116 0.000 1.128 96 W HN 0.680 nan 8.180 nan 0.000 0.573 97 N N 1.756 119.575 118.700 -1.469 0.000 2.069 97 N HA -0.282 4.457 4.740 -0.000 0.000 0.196 97 N C 1.992 177.192 175.510 -0.516 0.000 1.024 97 N CA 2.657 55.129 53.050 -0.963 0.000 0.869 97 N CB -0.773 37.005 38.487 -1.181 0.000 1.035 97 N HN 0.469 nan 8.380 nan 0.000 0.434 98 S N -0.573 114.855 115.700 -0.453 0.000 2.515 98 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 98 S C 0.870 175.499 174.600 0.048 0.000 0.987 98 S CA 0.725 58.901 58.200 -0.040 0.000 0.936 98 S CB 0.056 63.358 63.200 0.169 0.000 0.766 98 S HN 0.146 nan 8.310 nan 0.000 0.528 99 D N 1.295 121.736 120.400 0.067 0.000 2.349 99 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 99 D C 0.295 176.655 176.300 0.100 0.000 1.063 99 D CA 0.088 54.162 54.000 0.124 0.000 0.847 99 D CB 0.070 40.996 40.800 0.209 0.000 0.933 99 D HN 0.593 nan 8.370 nan 0.000 0.513 100 Q N 0.413 120.239 119.800 0.044 0.000 2.392 100 Q HA 0.422 4.761 4.340 -0.000 0.000 0.262 100 Q C 0.632 176.678 176.000 0.076 0.000 1.003 100 Q CA 0.310 56.149 55.803 0.060 0.000 0.888 100 Q CB 1.236 29.992 28.738 0.029 0.000 1.260 100 Q HN 0.195 nan 8.270 nan 0.000 0.435 101 G N 0.219 109.081 108.800 0.103 0.000 2.375 101 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.663 101 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.663 101 G C -0.829 174.178 174.900 0.178 0.000 1.391 101 G CA -0.422 44.754 45.100 0.127 0.000 0.949 101 G HN 0.668 nan 8.290 nan 0.000 0.646 102 Y N 0.457 120.804 120.300 0.077 0.000 2.084 102 Y HA -0.032 4.518 4.550 -0.000 0.000 0.279 102 Y C 2.812 178.771 175.900 0.099 0.000 1.119 102 Y CA 2.670 60.822 58.100 0.087 0.000 1.101 102 Y CB 0.075 38.574 38.460 0.063 0.000 0.989 102 Y HN 0.563 nan 8.280 nan 0.000 0.484 103 E N 0.118 120.419 120.200 0.168 0.000 2.077 103 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 103 E C 2.365 178.988 176.600 0.039 0.000 0.989 103 E CA 1.513 57.945 56.400 0.053 0.000 0.800 103 E CB -0.657 29.125 29.700 0.136 0.000 0.746 103 E HN 0.615 nan 8.360 nan 0.000 0.452 104 S N 0.122 115.872 115.700 0.083 0.000 2.402 104 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 104 S C 2.116 176.791 174.600 0.124 0.000 1.021 104 S CA 1.480 59.738 58.200 0.097 0.000 0.974 104 S CB -0.519 62.741 63.200 0.100 0.000 0.800 104 S HN 0.097 nan 8.310 nan 0.000 0.484 105 T N 3.058 117.689 114.554 0.128 0.000 2.777 105 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 105 T C 1.710 176.532 174.700 0.204 0.000 1.040 105 T CA 1.265 63.494 62.100 0.214 0.000 1.141 105 T CB -0.498 68.521 68.868 0.252 0.000 0.868 105 T HN 0.313 nan 8.240 nan 0.000 0.444 106 L N 0.750 122.001 121.223 0.048 0.000 2.042 106 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 106 L C 2.681 179.623 176.870 0.120 0.000 1.076 106 L CA 1.487 56.352 54.840 0.041 0.000 0.749 106 L CB -0.518 41.475 42.059 -0.109 0.000 0.893 106 L HN 0.226 nan 8.230 nan 0.000 0.432 107 K N 0.401 120.855 120.400 0.091 0.000 2.002 107 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 107 K C 2.191 178.859 176.600 0.113 0.000 1.048 107 K CA 1.434 57.773 56.287 0.087 0.000 0.930 107 K CB -0.143 32.402 32.500 0.074 0.000 0.714 107 K HN 0.248 nan 8.250 nan 0.000 0.438 108 A N 0.665 123.585 122.820 0.167 0.000 1.908 108 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 108 A C 2.019 179.728 177.584 0.208 0.000 1.181 108 A CA 1.540 53.698 52.037 0.201 0.000 0.627 108 A CB -0.834 18.331 19.000 0.275 0.000 0.818 108 A HN 0.551 nan 8.150 nan 0.000 0.445 109 F N 1.325 121.327 119.950 0.086 0.000 2.113 109 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 109 F C 1.738 177.476 175.800 -0.103 0.000 1.103 109 F CA 1.942 59.900 58.000 -0.070 0.000 1.248 109 F CB -0.407 38.488 39.000 -0.175 0.000 0.999 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 D N -0.120 120.197 120.400 -0.139 0.000 2.133 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 110 D C 2.310 178.482 176.300 -0.213 0.000 1.001 110 D CA 2.265 56.137 54.000 -0.214 0.000 0.844 110 D CB -0.867 39.904 40.800 -0.048 0.000 0.944 110 D HN 0.299 nan 8.370 nan 0.000 0.447 111 T N -0.108 114.382 114.554 -0.106 0.000 2.746 111 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 111 T C 2.175 176.807 174.700 -0.113 0.000 1.039 111 T CA 1.387 63.443 62.100 -0.073 0.000 1.142 111 T CB -0.272 68.594 68.868 -0.004 0.000 0.866 111 T HN 0.032 nan 8.240 nan 0.000 0.444 112 S N 1.144 116.760 115.700 -0.139 0.000 2.368 112 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 112 S C 2.028 176.465 174.600 -0.271 0.000 1.030 112 S CA 0.764 58.869 58.200 -0.158 0.000 0.999 112 S CB -0.441 62.703 63.200 -0.093 0.000 0.844 112 S HN 0.347 nan 8.310 nan 0.000 0.459 113 L N 1.391 122.329 121.223 -0.474 0.000 2.046 113 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 113 L C 3.060 179.778 176.870 -0.255 0.000 1.077 113 L CA 1.805 56.377 54.840 -0.447 0.000 0.747 113 L CB -0.905 40.789 42.059 -0.609 0.000 0.896 113 L HN 0.405 nan 8.230 nan 0.000 0.432 114 K N 0.645 120.921 120.400 -0.207 0.000 2.063 114 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 114 K C 2.032 178.572 176.600 -0.101 0.000 1.048 114 K CA 1.726 57.935 56.287 -0.129 0.000 0.928 114 K CB -0.662 31.780 32.500 -0.097 0.000 0.713 114 K HN 0.354 nan 8.250 nan 0.000 0.442 115 K N -0.102 120.240 120.400 -0.096 0.000 2.026 115 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 115 K C 2.264 178.822 176.600 -0.069 0.000 1.048 115 K CA 1.523 57.770 56.287 -0.066 0.000 0.929 115 K CB -0.326 32.145 32.500 -0.048 0.000 0.713 115 K HN 0.304 nan 8.250 nan 0.000 0.439 116 L N 0.007 121.172 121.223 -0.096 0.000 2.275 116 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 116 L C 1.108 177.919 176.870 -0.098 0.000 1.119 116 L CA 0.720 55.503 54.840 -0.096 0.000 0.790 116 L CB -0.483 41.497 42.059 -0.132 0.000 0.919 116 L HN 0.498 nan 8.230 nan 0.000 0.443 117 G N 0.366 109.104 108.800 -0.104 0.000 2.246 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 117 G C 0.192 175.033 174.900 -0.098 0.000 1.055 117 G CA 0.567 45.615 45.100 -0.087 0.000 0.851 117 G HN 0.335 nan 8.290 nan 0.000 0.500 118 T N -1.422 113.049 114.554 -0.137 0.000 2.865 118 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 118 T C 0.381 174.997 174.700 -0.140 0.000 1.119 118 T CA 0.425 62.438 62.100 -0.146 0.000 1.007 118 T CB 1.316 70.043 68.868 -0.235 0.000 1.225 118 T HN 0.239 nan 8.240 nan 0.000 0.515 119 D N 0.185 120.552 120.400 -0.056 0.000 2.395 119 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 119 D C -0.036 176.345 176.300 0.136 0.000 1.110 119 D CA 0.002 54.010 54.000 0.014 0.000 0.835 119 D CB -0.259 40.572 40.800 0.053 0.000 0.965 119 D HN 0.548 nan 8.370 nan 0.000 0.505 120 Y N -1.258 119.001 120.300 -0.069 0.000 2.624 120 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 120 Y C -1.308 174.556 175.900 -0.059 0.000 1.155 120 Y CA -2.003 56.081 58.100 -0.026 0.000 1.046 120 Y CB 0.880 39.313 38.460 -0.044 0.000 1.316 120 Y HN -0.073 nan 8.280 nan 0.000 0.457 121 V N -1.139 118.777 119.914 0.003 0.000 2.815 121 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 121 V C -0.369 175.681 176.094 -0.074 0.000 1.064 121 V CA -0.486 61.719 62.300 -0.159 0.000 0.952 121 V CB 1.951 33.717 31.823 -0.095 0.000 1.020 121 V HN 0.935 nan 8.190 nan 0.000 0.439 122 D N 1.830 122.058 120.400 -0.288 0.000 2.183 122 D HA 0.146 4.786 4.640 -0.000 0.000 0.203 122 D C 0.090 176.157 176.300 -0.389 0.000 0.969 122 D CA 1.435 55.128 54.000 -0.511 0.000 0.842 122 D CB 0.164 40.106 40.800 -1.430 0.000 0.957 122 D HN 0.452 nan 8.370 nan 0.000 0.484 123 L N -0.290 120.804 121.223 -0.215 0.000 2.505 123 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 123 L C -2.154 174.792 176.870 0.127 0.000 0.954 123 L CA -1.066 53.801 54.840 0.045 0.000 0.852 123 L CB 1.640 43.869 42.059 0.284 0.000 1.282 123 L HN -0.175 nan 8.230 nan 0.000 0.403 124 Y N 5.257 125.493 120.300 -0.107 0.000 2.341 124 Y HA 0.742 5.292 4.550 -0.000 0.000 0.338 124 Y C -1.303 174.611 175.900 0.023 0.000 0.965 124 Y CA -1.341 56.644 58.100 -0.192 0.000 1.108 124 Y CB 1.535 39.609 38.460 -0.644 0.000 1.180 124 Y HN 0.553 nan 8.280 nan 0.000 0.458 125 L N 6.523 127.805 121.223 0.099 0.000 2.346 125 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 125 L C -0.488 176.504 176.870 0.203 0.000 1.007 125 L CA -1.046 53.915 54.840 0.202 0.000 0.818 125 L CB 2.296 44.386 42.059 0.053 0.000 1.284 125 L HN 0.483 nan 8.230 nan 0.000 0.424 126 I N 1.698 122.358 120.570 0.150 0.000 2.452 126 I HA -0.026 4.144 4.170 -0.000 0.000 0.287 126 I C 1.262 177.436 176.117 0.095 0.000 1.079 126 I CA 0.092 61.404 61.300 0.020 0.000 1.387 126 I CB 0.736 38.654 38.000 -0.137 0.000 1.404 126 I HN 0.720 nan 8.210 nan 0.000 0.522 127 H N 5.661 124.764 119.070 0.055 0.000 2.353 127 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 127 H C -0.389 174.829 175.328 -0.184 0.000 1.090 127 H CA 1.409 57.448 56.048 -0.014 0.000 1.327 127 H CB 0.417 30.300 29.762 0.201 0.000 1.383 127 H HN 0.545 nan 8.280 nan 0.000 0.508 128 W N -1.252 120.174 121.300 0.211 0.000 3.118 128 W HA 0.278 4.938 4.660 -0.000 0.000 0.328 128 W C -2.165 174.312 176.519 -0.070 0.000 1.239 128 W CA -2.221 55.173 57.345 0.082 0.000 1.176 128 W CB 1.305 30.724 29.460 -0.069 0.000 1.433 128 W HN -0.150 nan 8.180 nan 0.000 0.562 129 P HA 0.085 nan 4.420 nan 0.000 0.235 129 P C -0.450 176.836 177.300 -0.024 0.000 1.725 129 P CA 0.684 63.436 63.100 -0.579 0.000 0.894 129 P CB 0.020 31.011 31.700 -1.181 0.000 1.704 130 M N 1.517 121.147 119.600 0.050 0.000 2.530 130 M HA 0.349 4.829 4.480 -0.000 0.000 0.307 130 M C -2.133 174.132 176.300 -0.058 0.000 1.161 130 M CA -2.516 52.766 55.300 -0.030 0.000 0.903 130 M CB 2.706 35.207 32.600 -0.164 0.000 1.711 130 M HN -0.255 nan 8.290 nan 0.000 0.451 131 P HA 0.093 nan 4.420 nan 0.000 0.267 131 P C -0.379 176.893 177.300 -0.047 0.000 1.289 131 P CA 0.392 63.449 63.100 -0.072 0.000 0.866 131 P CB 0.474 32.122 31.700 -0.086 0.000 1.309 132 S N -3.219 112.461 115.700 -0.033 0.000 2.565 132 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 132 S C 1.163 175.607 174.600 -0.259 0.000 1.153 132 S CA -0.144 57.997 58.200 -0.097 0.000 0.835 132 S CB 1.353 64.485 63.200 -0.113 0.000 1.122 132 S HN -0.061 nan 8.310 nan 0.000 0.462 133 K N 1.018 121.141 120.400 -0.461 0.000 2.063 133 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 133 K C 1.386 177.421 176.600 -0.941 0.000 1.048 133 K CA 2.347 57.935 56.287 -1.165 0.000 0.928 133 K CB -1.781 30.344 32.500 -0.626 0.000 0.713 133 K HN 0.804 nan 8.250 nan 0.000 0.442 134 D N 0.561 120.698 120.400 -0.438 0.000 2.123 134 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 134 D C 2.080 178.264 176.300 -0.194 0.000 0.992 134 D CA 1.423 55.267 54.000 -0.261 0.000 0.833 134 D CB -0.112 40.597 40.800 -0.152 0.000 0.954 134 D HN 0.396 nan 8.370 nan 0.000 0.455 135 L N 0.571 121.697 121.223 -0.161 0.000 2.056 135 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 135 L C 2.619 179.511 176.870 0.036 0.000 1.078 135 L CA 1.014 55.828 54.840 -0.044 0.000 0.749 135 L CB -0.484 41.563 42.059 -0.020 0.000 0.901 135 L HN 0.066 nan 8.230 nan 0.000 0.433 136 F N -1.832 118.121 119.950 0.005 0.000 2.293 136 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 136 F C 2.258 178.105 175.800 0.079 0.000 1.086 136 F CA 0.770 58.792 58.000 0.038 0.000 1.375 136 F CB -0.819 38.223 39.000 0.070 0.000 1.045 136 F HN -0.064 nan 8.300 nan 0.000 0.516 137 M N 0.739 120.368 119.600 0.049 0.000 2.229 137 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 137 M C 2.054 178.473 176.300 0.198 0.000 1.063 137 M CA 1.241 56.636 55.300 0.159 0.000 1.114 137 M CB -1.104 31.485 32.600 -0.019 0.000 1.387 137 M HN 0.266 nan 8.290 nan 0.000 0.420 138 E N -0.197 120.080 120.200 0.129 0.000 2.072 138 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 138 E C 2.017 178.758 176.600 0.235 0.000 0.982 138 E CA 1.342 57.843 56.400 0.168 0.000 0.803 138 E CB -0.305 29.471 29.700 0.126 0.000 0.755 138 E HN 0.443 nan 8.360 nan 0.000 0.453 139 T N 1.043 115.704 114.554 0.178 0.000 2.684 139 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 139 T C 1.416 176.125 174.700 0.015 0.000 1.036 139 T CA 1.096 63.253 62.100 0.095 0.000 1.148 139 T CB -0.405 68.466 68.868 0.005 0.000 0.863 139 T HN 0.410 nan 8.240 nan 0.000 0.436 140 W N 2.307 123.514 121.300 -0.156 0.000 2.338 140 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 140 W C 2.617 179.183 176.519 0.078 0.000 1.212 140 W CA 1.252 58.517 57.345 -0.132 0.000 1.264 140 W CB -0.271 29.179 29.460 -0.016 0.000 1.142 140 W HN 0.173 nan 8.180 nan 0.000 0.512 141 R N 0.643 121.275 120.500 0.220 0.000 2.103 141 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 141 R C 2.345 178.811 176.300 0.276 0.000 1.142 141 R CA 2.242 58.455 56.100 0.188 0.000 0.960 141 R CB -0.690 29.726 30.300 0.192 0.000 0.858 141 R HN 0.118 nan 8.270 nan 0.000 0.439 142 A N 0.110 123.131 122.820 0.335 0.000 1.898 142 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 142 A C 1.891 179.556 177.584 0.134 0.000 1.181 142 A CA 1.050 53.167 52.037 0.132 0.000 0.620 142 A CB -0.619 18.358 19.000 -0.039 0.000 0.819 142 A HN 0.347 nan 8.150 nan 0.000 0.442 143 F N 0.223 120.085 119.950 -0.146 0.000 2.126 143 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 143 F C 2.187 177.771 175.800 -0.361 0.000 1.096 143 F CA 0.699 58.537 58.000 -0.270 0.000 1.255 143 F CB -0.823 37.928 39.000 -0.416 0.000 0.997 143 F HN 0.131 nan 8.300 nan 0.000 0.479 144 I N -0.287 120.152 120.570 -0.219 0.000 2.163 144 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 144 I C 2.496 178.547 176.117 -0.109 0.000 1.085 144 I CA 1.569 62.731 61.300 -0.231 0.000 1.347 144 I CB -0.411 37.461 38.000 -0.213 0.000 1.044 144 I HN 0.015 nan 8.210 nan 0.000 0.408 145 K N 1.479 121.860 120.400 -0.032 0.000 2.057 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 145 K C 1.935 178.485 176.600 -0.083 0.000 1.049 145 K CA 1.637 57.919 56.287 -0.008 0.000 0.931 145 K CB -0.430 32.122 32.500 0.086 0.000 0.714 145 K HN 0.234 nan 8.250 nan 0.000 0.440 146 L N 0.373 121.498 121.223 -0.163 0.000 2.141 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 146 L C 2.550 179.283 176.870 -0.229 0.000 1.094 146 L CA 1.436 56.112 54.840 -0.273 0.000 0.763 146 L CB -0.382 41.339 42.059 -0.563 0.000 0.908 146 L HN 0.237 nan 8.230 nan 0.000 0.437 147 K N 0.594 120.874 120.400 -0.200 0.000 2.031 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 147 K C 1.921 178.457 176.600 -0.106 0.000 1.049 147 K CA 1.221 57.413 56.287 -0.157 0.000 0.939 147 K CB 0.048 32.452 32.500 -0.159 0.000 0.717 147 K HN 0.235 nan 8.250 nan 0.000 0.438 148 E N 0.615 120.763 120.200 -0.087 0.000 2.097 148 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 148 E C 1.743 178.313 176.600 -0.050 0.000 1.000 148 E CA 1.639 58.006 56.400 -0.056 0.000 0.804 148 E CB 0.003 29.681 29.700 -0.036 0.000 0.740 148 E HN 0.424 nan 8.360 nan 0.000 0.454 149 E N -0.765 119.401 120.200 -0.056 0.000 2.418 149 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 149 E C 1.075 177.647 176.600 -0.047 0.000 1.026 149 E CA 0.348 56.723 56.400 -0.042 0.000 0.862 149 E CB 0.137 29.816 29.700 -0.035 0.000 0.799 149 E HN 0.417 nan 8.360 nan 0.000 0.518 150 G N 1.437 110.196 108.800 -0.067 0.000 2.148 150 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 150 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 150 G C 0.847 175.712 174.900 -0.058 0.000 0.981 150 G CA 0.564 45.619 45.100 -0.075 0.000 0.670 150 G HN 0.265 nan 8.290 nan 0.000 0.528 151 R N -1.058 119.420 120.500 -0.037 0.000 2.210 151 R HA 0.350 4.690 4.340 -0.000 0.000 0.203 151 R C 0.532 176.859 176.300 0.045 0.000 1.010 151 R CA 0.826 56.963 56.100 0.062 0.000 1.008 151 R CB 0.670 31.058 30.300 0.147 0.000 0.923 151 R HN 0.337 nan 8.270 nan 0.000 0.469 152 V N 1.624 121.454 119.914 -0.139 0.000 2.487 152 V HA 0.151 4.271 4.120 -0.000 0.000 0.298 152 V C 0.303 176.331 176.094 -0.110 0.000 1.028 152 V CA -0.673 61.524 62.300 -0.172 0.000 0.860 152 V CB 2.018 33.606 31.823 -0.391 0.000 0.991 152 V HN -0.004 nan 8.190 nan 0.000 0.427 153 K N 1.690 122.054 120.400 -0.060 0.000 2.076 153 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 153 K C 0.545 177.121 176.600 -0.040 0.000 1.051 153 K CA 0.717 56.968 56.287 -0.060 0.000 0.949 153 K CB 0.164 32.629 32.500 -0.057 0.000 0.726 153 K HN 0.584 nan 8.250 nan 0.000 0.443 154 S N 0.575 116.262 115.700 -0.023 0.000 2.536 154 S HA 0.581 5.051 4.470 -0.000 0.000 0.287 154 S C -0.199 174.423 174.600 0.036 0.000 1.101 154 S CA -0.943 57.276 58.200 0.031 0.000 0.950 154 S CB 2.005 65.273 63.200 0.114 0.000 1.056 154 S HN 0.249 nan 8.310 nan 0.000 0.481 155 I N -0.466 120.142 120.570 0.064 0.000 2.530 155 I HA 1.027 5.196 4.170 -0.000 0.000 0.297 155 I C 0.124 176.467 176.117 0.378 0.000 1.011 155 I CA -0.663 60.725 61.300 0.147 0.000 1.107 155 I CB 1.718 39.678 38.000 -0.067 0.000 1.285 155 I HN 0.734 nan 8.210 nan 0.000 0.436 156 G N 3.966 113.057 108.800 0.485 0.000 2.682 156 G HA2 0.705 4.664 3.960 -0.000 0.000 0.303 156 G HA3 0.705 4.664 3.960 -0.000 0.000 0.303 156 G C -1.143 173.839 174.900 0.135 0.000 1.341 156 G CA -0.237 45.047 45.100 0.305 0.000 0.784 156 G HN 1.081 nan 8.290 nan 0.000 0.497 157 V N -3.116 116.673 119.914 -0.209 0.000 3.160 157 V HA 0.957 5.077 4.120 -0.000 0.000 0.310 157 V C -0.474 175.464 176.094 -0.260 0.000 1.181 157 V CA -0.575 61.435 62.300 -0.482 0.000 1.047 157 V CB 1.425 32.368 31.823 -1.466 0.000 1.068 157 V HN 1.440 nan 8.190 nan 0.000 0.441 158 S N 1.222 116.828 115.700 -0.157 0.000 2.548 158 S HA 0.552 5.021 4.470 -0.000 0.000 0.276 158 S C -0.097 174.550 174.600 0.078 0.000 1.129 158 S CA -0.022 58.155 58.200 -0.038 0.000 0.931 158 S CB 0.956 64.067 63.200 -0.148 0.000 1.068 158 S HN 1.334 nan 8.310 nan 0.000 0.480 159 N N 1.109 119.858 118.700 0.082 0.000 2.714 159 N HA -0.155 4.584 4.740 -0.000 0.000 0.250 159 N C -1.015 174.612 175.510 0.195 0.000 1.117 159 N CA 0.895 53.996 53.050 0.085 0.000 0.719 159 N CB -1.517 36.775 38.487 -0.325 0.000 1.081 159 N HN 0.475 nan 8.380 nan 0.000 0.557 160 F N 1.262 121.164 119.950 -0.080 0.000 2.384 160 F HA 0.337 4.864 4.527 -0.000 0.000 0.338 160 F C 1.638 177.383 175.800 -0.093 0.000 1.103 160 F CA -0.335 57.577 58.000 -0.147 0.000 1.157 160 F CB 0.749 39.590 39.000 -0.266 0.000 1.167 160 F HN -0.183 nan 8.300 nan 0.000 0.529 161 R N -0.105 120.365 120.500 -0.050 0.000 2.607 161 R HA 0.313 4.653 4.340 -0.000 0.000 0.261 161 R C 1.402 177.582 176.300 -0.200 0.000 1.051 161 R CA 0.045 56.091 56.100 -0.090 0.000 1.110 161 R CB 0.595 30.843 30.300 -0.088 0.000 1.158 161 R HN 0.760 nan 8.270 nan 0.000 0.543 162 T N -1.744 112.617 114.554 -0.320 0.000 2.720 162 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 162 T C 1.923 176.336 174.700 -0.478 0.000 1.037 162 T CA 1.369 63.056 62.100 -0.687 0.000 1.144 162 T CB -0.347 68.129 68.868 -0.653 0.000 0.864 162 T HN 0.600 nan 8.240 nan 0.000 0.444 163 A N 2.080 124.762 122.820 -0.230 0.000 1.972 163 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 163 A C 2.203 179.756 177.584 -0.051 0.000 1.169 163 A CA 1.712 53.683 52.037 -0.109 0.000 0.635 163 A CB -0.649 18.316 19.000 -0.059 0.000 0.810 163 A HN 0.604 nan 8.150 nan 0.000 0.446 164 D N 0.101 120.456 120.400 -0.075 0.000 2.123 164 D HA -0.058 4.581 4.640 -0.000 0.000 0.200 164 D C 1.986 178.338 176.300 0.087 0.000 0.976 164 D CA 0.952 54.950 54.000 -0.003 0.000 0.831 164 D CB -0.304 40.211 40.800 -0.475 0.000 0.974 164 D HN 0.461 nan 8.370 nan 0.000 0.469 165 L N 1.006 122.227 121.223 -0.003 0.000 2.046 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 165 L C 2.408 179.290 176.870 0.020 0.000 1.077 165 L CA 1.117 55.945 54.840 -0.021 0.000 0.747 165 L CB -0.403 41.613 42.059 -0.071 0.000 0.896 165 L HN -0.039 nan 8.230 nan 0.000 0.432 166 E N 0.127 120.328 120.200 0.001 0.000 2.058 166 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 166 E C 2.622 179.257 176.600 0.057 0.000 0.997 166 E CA 1.692 58.137 56.400 0.076 0.000 0.801 166 E CB -0.169 29.574 29.700 0.072 0.000 0.746 166 E HN 0.503 nan 8.360 nan 0.000 0.450 167 R N 0.775 121.318 120.500 0.071 0.000 2.092 167 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 167 R C 2.100 178.460 176.300 0.100 0.000 1.119 167 R CA 1.391 57.542 56.100 0.084 0.000 0.970 167 R CB -1.322 29.037 30.300 0.099 0.000 0.864 167 R HN 0.110 nan 8.270 nan 0.000 0.440 168 L N 0.345 121.635 121.223 0.112 0.000 2.056 168 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 168 L C 2.424 179.293 176.870 -0.002 0.000 1.078 168 L CA 1.607 56.451 54.840 0.007 0.000 0.749 168 L CB -0.160 41.767 42.059 -0.221 0.000 0.901 168 L HN 0.430 nan 8.230 nan 0.000 0.433 169 I N -0.452 120.121 120.570 0.005 0.000 2.252 169 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 169 I C 2.827 178.980 176.117 0.060 0.000 1.102 169 I CA 1.440 62.764 61.300 0.038 0.000 1.385 169 I CB -0.697 37.303 38.000 0.001 0.000 1.064 169 I HN 0.263 nan 8.210 nan 0.000 0.414 170 K N 0.889 121.319 120.400 0.050 0.000 2.001 170 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 170 K C 1.859 178.495 176.600 0.060 0.000 1.048 170 K CA 1.656 57.972 56.287 0.049 0.000 0.932 170 K CB -1.022 31.503 32.500 0.041 0.000 0.715 170 K HN 0.461 nan 8.250 nan 0.000 0.437 171 E N 0.556 120.797 120.200 0.067 0.000 2.152 171 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 171 E C 2.240 178.903 176.600 0.104 0.000 0.983 171 E CA 1.542 57.984 56.400 0.071 0.000 0.818 171 E CB 0.118 29.853 29.700 0.058 0.000 0.758 171 E HN 0.717 nan 8.360 nan 0.000 0.467 172 S N -1.248 114.545 115.700 0.156 0.000 2.505 172 S HA 0.211 4.681 4.470 -0.000 0.000 0.216 172 S C 1.692 176.395 174.600 0.172 0.000 1.018 172 S CA 0.413 58.739 58.200 0.211 0.000 0.911 172 S CB 0.792 64.246 63.200 0.424 0.000 0.818 172 S HN 0.309 nan 8.310 nan 0.000 0.497 173 G N 0.671 109.558 108.800 0.144 0.000 2.175 173 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.265 173 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.265 173 G C 0.018 175.007 174.900 0.148 0.000 0.979 173 G CA 0.402 45.572 45.100 0.117 0.000 0.663 173 G HN 0.940 nan 8.290 nan 0.000 0.533 174 V N 1.235 121.296 119.914 0.245 0.000 2.407 174 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 174 V C 0.365 176.699 176.094 0.401 0.000 1.018 174 V CA -0.313 62.171 62.300 0.306 0.000 0.842 174 V CB 1.743 33.750 31.823 0.306 0.000 0.996 174 V HN 0.251 nan 8.190 nan 0.000 0.426 175 T N 8.063 122.770 114.554 0.254 0.000 2.780 175 T HA 0.342 4.691 4.350 -0.000 0.000 0.294 175 T C -2.339 172.503 174.700 0.237 0.000 0.949 175 T CA -0.949 61.255 62.100 0.173 0.000 1.074 175 T CB 1.259 70.190 68.868 0.105 0.000 0.910 175 T HN 0.482 nan 8.240 nan 0.000 0.501 176 P HA 0.006 nan 4.420 nan 0.000 0.266 176 P C 1.376 178.735 177.300 0.099 0.000 1.195 176 P CA -0.216 62.985 63.100 0.168 0.000 0.768 176 P CB 0.558 32.128 31.700 -0.217 0.000 0.838 177 V N 1.313 121.306 119.914 0.130 0.000 2.490 177 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 177 V C 0.913 177.000 176.094 -0.012 0.000 1.061 177 V CA 1.596 63.930 62.300 0.057 0.000 1.064 177 V CB -1.442 30.425 31.823 0.073 0.000 0.670 177 V HN 0.539 nan 8.190 nan 0.000 0.461 178 L N -2.463 118.737 121.223 -0.038 0.000 2.671 178 L HA 0.773 5.113 4.340 -0.000 0.000 0.259 178 L C -1.262 175.501 176.870 -0.178 0.000 1.021 178 L CA -1.130 53.639 54.840 -0.118 0.000 0.871 178 L CB 1.501 43.526 42.059 -0.056 0.000 1.472 178 L HN 0.045 nan 8.230 nan 0.000 0.410 179 N N 0.851 119.393 118.700 -0.264 0.000 2.448 179 N HA 0.355 5.095 4.740 -0.000 0.000 0.279 179 N C -1.509 173.972 175.510 -0.048 0.000 1.025 179 N CA -0.274 52.658 53.050 -0.195 0.000 0.898 179 N CB 1.851 40.203 38.487 -0.224 0.000 1.303 179 N HN 0.862 nan 8.380 nan 0.000 0.495 180 Q N 4.431 124.240 119.800 0.015 0.000 2.314 180 Q HA 0.442 4.782 4.340 -0.000 0.000 0.257 180 Q C -0.535 175.599 176.000 0.223 0.000 0.975 180 Q CA -0.453 55.419 55.803 0.114 0.000 0.933 180 Q CB 0.400 29.206 28.738 0.113 0.000 1.195 180 Q HN 0.743 nan 8.270 nan 0.000 0.426 181 I N -0.160 120.507 120.570 0.160 0.000 2.969 181 I HA 0.514 4.684 4.170 -0.000 0.000 0.307 181 I C -0.620 175.199 176.117 -0.495 0.000 1.149 181 I CA -1.240 60.072 61.300 0.019 0.000 1.008 181 I CB 2.020 40.058 38.000 0.063 0.000 1.232 181 I HN 0.510 nan 8.210 nan 0.000 0.435 182 E N 4.131 123.735 120.200 -0.993 0.000 2.415 182 E HA 0.332 4.682 4.350 -0.000 0.000 0.260 182 E C -1.570 174.816 176.600 -0.357 0.000 1.016 182 E CA -0.063 55.564 56.400 -1.290 0.000 0.924 182 E CB 0.839 29.850 29.700 -1.148 0.000 0.961 182 E HN 0.632 nan 8.360 nan 0.000 0.459 183 L N 5.714 126.814 121.223 -0.206 0.000 2.614 183 L HA 0.384 4.723 4.340 -0.000 0.000 0.264 183 L C -1.562 175.473 176.870 0.273 0.000 0.940 183 L CA -0.478 54.371 54.840 0.015 0.000 0.903 183 L CB 1.415 43.511 42.059 0.062 0.000 1.306 183 L HN 0.867 nan 8.230 nan 0.000 0.410 184 H N 1.640 120.907 119.070 0.328 0.000 2.918 184 H HA 0.509 5.065 4.556 -0.000 0.000 0.303 184 H C -2.832 172.587 175.328 0.152 0.000 1.380 184 H CA -1.641 54.610 56.048 0.339 0.000 1.134 184 H CB 0.541 30.423 29.762 0.201 0.000 1.842 184 H HN 0.047 nan 8.280 nan 0.000 0.533 185 P HA -0.116 nan 4.420 nan 0.000 0.219 185 P C 0.735 177.986 177.300 -0.082 0.000 1.146 185 P CA 1.509 64.412 63.100 -0.328 0.000 0.808 185 P CB 0.226 31.650 31.700 -0.461 0.000 0.779 186 Q N -2.803 117.100 119.800 0.172 0.000 2.360 186 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 186 Q C -0.265 175.823 176.000 0.146 0.000 0.915 186 Q CA 0.030 55.926 55.803 0.156 0.000 0.943 186 Q CB 0.125 28.998 28.738 0.225 0.000 1.064 186 Q HN 0.180 nan 8.270 nan 0.000 0.511 187 F N 0.473 120.242 119.950 -0.302 0.000 3.065 187 F HA 0.221 4.748 4.527 -0.000 0.000 0.383 187 F C 0.164 175.811 175.800 -0.255 0.000 1.259 187 F CA -0.334 57.447 58.000 -0.366 0.000 1.217 187 F CB 0.660 39.267 39.000 -0.654 0.000 2.042 187 F HN -0.151 nan 8.300 nan 0.000 0.641 188 Q N 1.458 121.133 119.800 -0.209 0.000 2.451 188 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 188 Q C 0.221 176.119 176.000 -0.170 0.000 0.947 188 Q CA 0.268 56.038 55.803 -0.054 0.000 0.937 188 Q CB 0.146 28.933 28.738 0.082 0.000 1.025 188 Q HN 0.505 nan 8.270 nan 0.000 0.511 189 Q N 0.713 120.267 119.800 -0.409 0.000 2.451 189 Q HA -0.241 4.099 4.340 -0.000 0.000 0.305 189 Q C -0.244 175.622 176.000 -0.225 0.000 1.345 189 Q CA 0.744 56.318 55.803 -0.381 0.000 0.854 189 Q CB -1.162 27.396 28.738 -0.300 0.000 1.162 189 Q HN 0.483 nan 8.270 nan 0.000 0.440 190 D N 0.797 121.090 120.400 -0.179 0.000 2.116 190 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 190 D C 1.702 177.936 176.300 -0.110 0.000 0.998 190 D CA 1.663 55.597 54.000 -0.110 0.000 0.836 190 D CB 0.048 40.801 40.800 -0.078 0.000 0.951 190 D HN 0.641 nan 8.370 nan 0.000 0.449 191 E N 0.356 120.484 120.200 -0.119 0.000 2.023 191 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 191 E C 2.409 178.945 176.600 -0.106 0.000 1.003 191 E CA 0.716 57.063 56.400 -0.088 0.000 0.809 191 E CB -0.234 29.414 29.700 -0.086 0.000 0.755 191 E HN 0.186 nan 8.360 nan 0.000 0.449 192 L N 0.348 121.454 121.223 -0.196 0.000 2.042 192 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 192 L C 2.859 179.401 176.870 -0.546 0.000 1.076 192 L CA 1.275 55.903 54.840 -0.354 0.000 0.749 192 L CB -0.277 41.553 42.059 -0.381 0.000 0.893 192 L HN 0.164 nan 8.230 nan 0.000 0.432 193 R N -0.404 119.891 120.500 -0.341 0.000 2.096 193 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 193 R C 2.255 178.504 176.300 -0.084 0.000 1.127 193 R CA 1.168 57.149 56.100 -0.199 0.000 0.968 193 R CB -0.387 29.855 30.300 -0.097 0.000 0.861 193 R HN 0.361 nan 8.270 nan 0.000 0.440 194 L N -0.462 120.723 121.223 -0.063 0.000 2.046 194 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 194 L C 2.298 179.185 176.870 0.029 0.000 1.077 194 L CA 1.210 56.038 54.840 -0.019 0.000 0.747 194 L CB -0.355 41.695 42.059 -0.015 0.000 0.896 194 L HN 0.121 nan 8.230 nan 0.000 0.432 195 F N 0.201 120.109 119.950 -0.069 0.000 2.102 195 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 195 F C 2.492 178.396 175.800 0.174 0.000 1.105 195 F CA 1.747 59.782 58.000 0.058 0.000 1.239 195 F CB -0.336 38.699 39.000 0.058 0.000 0.991 195 F HN 0.113 nan 8.300 nan 0.000 0.474 196 H N -1.149 118.097 119.070 0.293 0.000 2.289 196 H HA -0.159 4.397 4.556 -0.000 0.000 0.296 196 H C 2.484 177.827 175.328 0.025 0.000 1.091 196 H CA 0.702 56.853 56.048 0.172 0.000 1.274 196 H CB -0.880 28.948 29.762 0.111 0.000 1.364 196 H HN 0.442 nan 8.280 nan 0.000 0.490 197 G N 0.784 109.651 108.800 0.112 0.000 2.440 197 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 197 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 197 G C 1.564 176.400 174.900 -0.107 0.000 1.154 197 G CA 0.813 45.910 45.100 -0.006 0.000 0.767 197 G HN 0.303 nan 8.290 nan 0.000 0.552 198 K N -0.369 119.900 120.400 -0.219 0.000 2.147 198 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 198 K C 1.158 177.368 176.600 -0.650 0.000 1.049 198 K CA 1.171 57.174 56.287 -0.473 0.000 0.936 198 K CB -0.080 32.021 32.500 -0.665 0.000 0.722 198 K HN 0.538 nan 8.250 nan 0.000 0.446 199 H N -1.154 117.784 119.070 -0.219 0.000 2.567 199 H HA 0.104 4.660 4.556 -0.000 0.000 0.267 199 H C -0.861 174.424 175.328 -0.072 0.000 1.148 199 H CA -0.036 55.905 56.048 -0.178 0.000 1.031 199 H CB 0.819 30.409 29.762 -0.287 0.000 1.691 199 H HN 0.179 nan 8.280 nan 0.000 0.588 200 D N 1.056 121.466 120.400 0.016 0.000 2.746 200 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 200 D C -0.807 175.507 176.300 0.024 0.000 1.129 200 D CA 0.461 54.469 54.000 0.012 0.000 0.691 200 D CB -1.246 39.558 40.800 0.006 0.000 1.077 200 D HN 0.501 nan 8.370 nan 0.000 0.432 201 I N 0.197 120.788 120.570 0.035 0.000 2.378 201 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 201 I C 1.018 177.086 176.117 -0.082 0.000 0.992 201 I CA -0.900 60.376 61.300 -0.040 0.000 1.154 201 I CB 1.674 39.631 38.000 -0.072 0.000 1.315 201 I HN 0.172 nan 8.210 nan 0.000 0.448 202 A N 4.524 127.283 122.820 -0.102 0.000 2.371 202 A HA 0.530 4.850 4.320 -0.000 0.000 0.257 202 A C 0.093 177.600 177.584 -0.129 0.000 1.089 202 A CA -0.097 51.894 52.037 -0.077 0.000 0.794 202 A CB 0.225 19.192 19.000 -0.056 0.000 1.029 202 A HN 0.678 nan 8.150 nan 0.000 0.488 203 T N 1.929 116.476 114.554 -0.011 0.000 2.767 203 T HA 0.431 4.780 4.350 -0.000 0.000 0.288 203 T C -0.279 174.434 174.700 0.022 0.000 0.963 203 T CA -0.143 61.991 62.100 0.058 0.000 1.019 203 T CB 0.711 69.693 68.868 0.190 0.000 0.923 203 T HN 0.685 nan 8.240 nan 0.000 0.468 204 E N 1.739 121.954 120.200 0.024 0.000 2.199 204 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 204 E C -1.087 175.533 176.600 0.033 0.000 0.882 204 E CA -0.917 55.499 56.400 0.027 0.000 0.759 204 E CB 1.166 30.894 29.700 0.047 0.000 1.148 204 E HN 0.704 nan 8.360 nan 0.000 0.412 205 A N 6.279 129.085 122.820 -0.023 0.000 2.252 205 A HA 0.337 4.656 4.320 -0.000 0.000 0.309 205 A C -0.592 176.992 177.584 -0.000 0.000 1.285 205 A CA -0.800 51.196 52.037 -0.069 0.000 0.900 205 A CB 0.140 18.994 19.000 -0.243 0.000 1.157 205 A HN 0.650 nan 8.150 nan 0.000 0.536 206 W N 1.321 122.591 121.300 -0.050 0.000 2.448 206 W HA 0.530 5.190 4.660 -0.000 0.000 0.339 206 W C 0.256 176.741 176.519 -0.056 0.000 1.124 206 W CA -0.272 57.015 57.345 -0.098 0.000 1.262 206 W CB 0.700 30.078 29.460 -0.137 0.000 1.251 206 W HN 0.973 nan 8.180 nan 0.000 0.597 207 S N 2.798 118.666 115.700 0.280 0.000 3.550 207 S HA -0.171 4.299 4.470 -0.000 0.000 0.372 207 S C -0.739 173.919 174.600 0.096 0.000 0.966 207 S CA 0.775 59.052 58.200 0.129 0.000 1.229 207 S CB -0.759 62.540 63.200 0.166 0.000 0.917 207 S HN 0.574 nan 8.310 nan 0.000 0.496 208 P HA -0.072 nan 4.420 nan 0.000 0.222 208 P C 1.301 178.794 177.300 0.322 0.000 1.147 208 P CA 0.809 63.978 63.100 0.116 0.000 0.790 208 P CB -0.020 31.529 31.700 -0.253 0.000 0.780 209 L N -1.932 119.384 121.223 0.154 0.000 2.509 209 L HA 0.153 4.493 4.340 -0.000 0.000 0.222 209 L C 1.785 178.659 176.870 0.006 0.000 1.123 209 L CA 0.572 55.482 54.840 0.117 0.000 0.856 209 L CB -1.079 41.026 42.059 0.078 0.000 0.985 209 L HN 0.113 nan 8.230 nan 0.000 0.456 210 G N 0.267 108.990 108.800 -0.128 0.000 2.556 210 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.283 210 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.283 210 G C 0.230 174.946 174.900 -0.308 0.000 1.177 210 G CA 0.346 45.088 45.100 -0.596 0.000 0.978 210 G HN 0.413 nan 8.290 nan 0.000 0.554 211 Q N 0.093 119.741 119.800 -0.253 0.000 2.916 211 Q HA 0.689 5.028 4.340 -0.000 0.000 0.314 211 Q C 1.757 177.726 176.000 -0.051 0.000 1.194 211 Q CA 0.945 56.676 55.803 -0.119 0.000 1.079 211 Q CB 0.071 28.749 28.738 -0.100 0.000 1.322 211 Q HN 2.784 nan 8.270 nan 0.000 0.500 215 L N 0.069 121.284 121.223 -0.013 0.000 2.376 215 L HA 0.546 4.886 4.340 -0.000 0.000 0.219 215 L C 1.921 178.786 176.870 -0.008 0.000 1.133 215 L CA 2.970 57.807 54.840 -0.006 0.000 0.816 215 L CB -1.125 40.935 42.059 0.002 0.000 0.933 215 L HN 1.706 nan 8.230 nan 0.000 0.449 216 E N -0.374 119.820 120.200 -0.010 0.000 2.501 216 E HA 0.278 4.628 4.350 -0.000 0.000 0.200 216 E C 0.415 177.006 176.600 -0.014 0.000 1.016 216 E CA 0.153 56.547 56.400 -0.010 0.000 0.921 216 E CB -0.408 29.288 29.700 -0.007 0.000 1.034 216 E HN 0.853 nan 8.360 nan 0.000 0.468 217 D N 0.678 121.066 120.400 -0.021 0.000 2.351 217 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 217 D C -0.943 175.341 176.300 -0.027 0.000 1.137 217 D CA -1.585 52.399 54.000 -0.027 0.000 0.879 217 D CB 1.801 42.577 40.800 -0.041 0.000 1.181 217 D HN -0.008 nan 8.370 nan 0.000 0.448 218 P HA -0.139 nan 4.420 nan 0.000 0.217 218 P C 1.127 178.412 177.300 -0.025 0.000 1.151 218 P CA 1.035 64.123 63.100 -0.021 0.000 0.828 218 P CB 0.086 31.775 31.700 -0.017 0.000 0.788 219 T N 1.370 115.904 114.554 -0.034 0.000 2.622 219 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 219 T C 2.027 176.703 174.700 -0.040 0.000 1.047 219 T CA 1.363 63.439 62.100 -0.040 0.000 1.159 219 T CB -0.969 67.862 68.868 -0.062 0.000 0.863 219 T HN 0.062 nan 8.240 nan 0.000 0.422 220 L N 0.297 121.488 121.223 -0.053 0.000 2.083 220 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 220 L C 2.758 179.617 176.870 -0.018 0.000 1.083 220 L CA 1.318 56.130 54.840 -0.047 0.000 0.752 220 L CB -0.465 41.556 42.059 -0.064 0.000 0.899 220 L HN 0.213 nan 8.230 nan 0.000 0.433 221 K N -0.564 119.825 120.400 -0.017 0.000 2.057 221 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 221 K C 2.457 179.054 176.600 -0.005 0.000 1.049 221 K CA 1.630 57.911 56.287 -0.010 0.000 0.931 221 K CB -0.146 32.347 32.500 -0.012 0.000 0.714 221 K HN 0.128 nan 8.250 nan 0.000 0.440 222 S N 0.926 116.622 115.700 -0.006 0.000 2.368 222 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 222 S C 1.904 176.511 174.600 0.011 0.000 1.030 222 S CA 0.969 59.167 58.200 -0.004 0.000 0.999 222 S CB -0.157 63.039 63.200 -0.008 0.000 0.844 222 S HN 0.205 nan 8.310 nan 0.000 0.459 223 I N 1.619 122.210 120.570 0.035 0.000 2.315 223 I HA -0.105 4.064 4.170 -0.000 0.000 0.248 223 I C 2.813 179.026 176.117 0.159 0.000 1.117 223 I CA 0.973 62.341 61.300 0.113 0.000 1.404 223 I CB -0.550 37.516 38.000 0.109 0.000 1.071 223 I HN 0.366 nan 8.210 nan 0.000 0.419 224 A N 0.508 123.373 122.820 0.076 0.000 1.883 224 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 224 A C 2.384 179.976 177.584 0.013 0.000 1.186 224 A CA 1.946 54.007 52.037 0.040 0.000 0.624 224 A CB -0.605 18.399 19.000 0.006 0.000 0.822 224 A HN 0.437 nan 8.150 nan 0.000 0.444 225 E N 0.316 120.515 120.200 -0.002 0.000 2.051 225 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 225 E C 2.377 178.946 176.600 -0.052 0.000 0.991 225 E CA 2.234 58.619 56.400 -0.026 0.000 0.799 225 E CB -0.385 29.299 29.700 -0.026 0.000 0.748 225 E HN 0.536 nan 8.360 nan 0.000 0.449 226 K N 1.144 121.500 120.400 -0.073 0.000 2.127 226 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 226 K C 1.985 178.393 176.600 -0.320 0.000 1.047 226 K CA 1.984 58.152 56.287 -0.199 0.000 0.927 226 K CB -1.155 31.195 32.500 -0.249 0.000 0.716 226 K HN 0.418 nan 8.250 nan 0.000 0.450 227 H N -1.590 117.466 119.070 -0.023 0.000 2.551 227 H HA 0.492 5.048 4.556 -0.000 0.000 0.271 227 H C 1.116 176.348 175.328 -0.159 0.000 0.984 227 H CA 0.426 56.437 56.048 -0.062 0.000 1.164 227 H CB 0.352 30.087 29.762 -0.045 0.000 1.437 227 H HN 0.651 nan 8.280 nan 0.000 0.550 228 A N 1.549 124.337 122.820 -0.052 0.000 2.739 228 A HA -0.205 4.115 4.320 -0.000 0.000 0.296 228 A C -0.049 177.447 177.584 -0.147 0.000 1.488 228 A CA 0.844 52.832 52.037 -0.082 0.000 0.746 228 A CB -1.454 17.506 19.000 -0.066 0.000 1.047 228 A HN 0.227 nan 8.150 nan 0.000 0.477 229 K N -0.213 120.083 120.400 -0.174 0.000 2.433 229 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 229 K C 0.412 176.939 176.600 -0.121 0.000 1.015 229 K CA 0.030 56.170 56.287 -0.245 0.000 0.860 229 K CB 1.753 33.922 32.500 -0.550 0.000 1.359 229 K HN 0.844 nan 8.250 nan 0.000 0.452 230 S N -0.944 114.702 115.700 -0.089 0.000 2.632 230 S HA 0.167 4.637 4.470 -0.000 0.000 0.267 230 S C 1.404 175.997 174.600 -0.011 0.000 1.276 230 S CA -0.683 57.496 58.200 -0.034 0.000 0.998 230 S CB 0.847 64.040 63.200 -0.012 0.000 0.953 230 S HN 0.244 nan 8.310 nan 0.000 0.547 231 V N 1.807 121.722 119.914 0.002 0.000 2.392 231 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 231 V C 2.964 179.077 176.094 0.032 0.000 1.059 231 V CA 2.339 64.646 62.300 0.012 0.000 1.051 231 V CB -1.826 29.999 31.823 0.004 0.000 0.658 231 V HN 1.015 nan 8.190 nan 0.000 0.455 232 A N -0.776 122.068 122.820 0.040 0.000 1.933 232 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 232 A C 2.186 179.821 177.584 0.084 0.000 1.175 232 A CA 1.882 53.959 52.037 0.066 0.000 0.628 232 A CB -0.438 18.603 19.000 0.068 0.000 0.814 232 A HN 0.633 nan 8.150 nan 0.000 0.444 233 Q N -0.713 119.126 119.800 0.064 0.000 2.119 233 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 233 Q C 1.911 178.025 176.000 0.190 0.000 0.972 233 Q CA 1.066 56.923 55.803 0.091 0.000 0.847 233 Q CB -0.196 28.550 28.738 0.013 0.000 0.903 233 Q HN 0.581 nan 8.270 nan 0.000 0.433 234 I N 0.637 121.297 120.570 0.150 0.000 2.202 234 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 234 I C 2.223 178.424 176.117 0.140 0.000 1.091 234 I CA 1.391 62.795 61.300 0.174 0.000 1.368 234 I CB -0.884 37.170 38.000 0.091 0.000 1.058 234 I HN 0.254 nan 8.210 nan 0.000 0.410 235 I N 0.479 121.121 120.570 0.120 0.000 2.163 235 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 235 I C 2.550 178.865 176.117 0.331 0.000 1.085 235 I CA 1.438 62.842 61.300 0.174 0.000 1.347 235 I CB -0.347 37.743 38.000 0.150 0.000 1.044 235 I HN 0.146 nan 8.210 nan 0.000 0.408 236 L N -0.031 121.348 121.223 0.260 0.000 2.141 236 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 236 L C 2.687 179.630 176.870 0.122 0.000 1.094 236 L CA 0.930 55.911 54.840 0.235 0.000 0.763 236 L CB -0.448 41.673 42.059 0.102 0.000 0.908 236 L HN 0.175 nan 8.230 nan 0.000 0.437 237 R N -0.242 120.292 120.500 0.058 0.000 2.092 237 R HA -0.222 4.118 4.340 -0.000 0.000 0.231 237 R C 2.033 178.318 176.300 -0.025 0.000 1.119 237 R CA 1.386 57.422 56.100 -0.107 0.000 0.970 237 R CB -0.750 29.366 30.300 -0.307 0.000 0.864 237 R HN 0.436 nan 8.270 nan 0.000 0.440 238 W N 0.701 121.908 121.300 -0.153 0.000 2.335 238 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 238 W C 1.777 178.251 176.519 -0.075 0.000 1.213 238 W CA 2.067 59.284 57.345 -0.213 0.000 1.274 238 W CB -0.501 28.785 29.460 -0.289 0.000 1.148 238 W HN 0.203 nan 8.180 nan 0.000 0.498 239 H N 0.022 118.992 119.070 -0.166 0.000 2.319 239 H HA -0.193 4.362 4.556 -0.000 0.000 0.299 239 H C 2.245 177.419 175.328 -0.257 0.000 1.092 239 H CA 2.239 58.060 56.048 -0.377 0.000 1.302 239 H CB -0.611 29.087 29.762 -0.106 0.000 1.373 239 H HN 0.129 nan 8.280 nan 0.000 0.497 240 I N 1.227 121.804 120.570 0.010 0.000 2.208 240 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 240 I C 2.094 178.189 176.117 -0.036 0.000 1.097 240 I CA 1.256 62.561 61.300 0.007 0.000 1.363 240 I CB -0.925 37.091 38.000 0.027 0.000 1.051 240 I HN 0.320 nan 8.210 nan 0.000 0.413 241 E N 0.168 120.336 120.200 -0.054 0.000 2.274 241 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 241 E C 1.805 178.354 176.600 -0.085 0.000 0.996 241 E CA 1.487 57.875 56.400 -0.020 0.000 0.840 241 E CB -0.037 29.749 29.700 0.144 0.000 0.772 241 E HN 0.580 nan 8.360 nan 0.000 0.491 242 T N -3.029 111.414 114.554 -0.185 0.000 3.129 242 T HA 0.226 4.575 4.350 -0.000 0.000 0.251 242 T C 1.467 176.065 174.700 -0.171 0.000 1.117 242 T CA 0.419 62.373 62.100 -0.244 0.000 1.034 242 T CB 0.593 69.171 68.868 -0.483 0.000 0.968 242 T HN 0.248 nan 8.240 nan 0.000 0.526 243 G N 1.304 110.033 108.800 -0.119 0.000 2.176 243 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 243 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 243 G C -0.180 174.691 174.900 -0.048 0.000 0.986 243 G CA -0.332 44.727 45.100 -0.070 0.000 0.643 243 G HN 0.650 nan 8.290 nan 0.000 0.522 244 N N 0.165 118.831 118.700 -0.056 0.000 2.513 244 N HA 0.469 5.209 4.740 -0.000 0.000 0.268 244 N C 0.349 175.853 175.510 -0.010 0.000 1.180 244 N CA -0.303 52.734 53.050 -0.022 0.000 0.948 244 N CB 0.913 39.408 38.487 0.013 0.000 1.083 244 N HN 0.288 nan 8.380 nan 0.000 0.455 245 I N 2.143 122.710 120.570 -0.005 0.000 2.474 245 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 245 I C 0.189 176.292 176.117 -0.023 0.000 1.048 245 I CA -0.576 60.733 61.300 0.016 0.000 1.383 245 I CB 0.687 38.709 38.000 0.037 0.000 1.412 245 I HN 0.219 nan 8.210 nan 0.000 0.531 246 V N 5.133 125.031 119.914 -0.026 0.000 2.680 246 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 246 V C -0.260 175.800 176.094 -0.056 0.000 1.052 246 V CA -0.738 61.503 62.300 -0.099 0.000 0.908 246 V CB 1.707 33.444 31.823 -0.142 0.000 1.001 246 V HN 0.678 nan 8.190 nan 0.000 0.431 247 I N 0.866 121.397 120.570 -0.066 0.000 2.954 247 I HA 0.530 4.700 4.170 -0.000 0.000 0.312 247 I C -2.515 173.566 176.117 -0.060 0.000 1.391 247 I CA -1.920 59.333 61.300 -0.078 0.000 0.906 247 I CB 1.182 39.119 38.000 -0.105 0.000 2.079 247 I HN 0.416 nan 8.210 nan 0.000 0.618 248 P HA -0.008 nan 4.420 nan 0.000 0.265 248 P C -0.331 176.941 177.300 -0.047 0.000 1.187 248 P CA 0.206 63.324 63.100 0.029 0.000 0.766 248 P CB 0.810 32.586 31.700 0.127 0.000 0.820 249 K N 0.338 120.702 120.400 -0.060 0.000 2.646 249 K HA 0.250 4.570 4.320 -0.000 0.000 0.206 249 K C -0.216 176.387 176.600 0.004 0.000 1.069 249 K CA -0.577 55.612 56.287 -0.163 0.000 1.067 249 K CB 0.030 32.425 32.500 -0.174 0.000 0.807 249 K HN 0.092 nan 8.250 nan 0.000 0.482 250 S N 1.722 117.491 115.700 0.114 0.000 2.558 250 S HA 0.023 4.493 4.470 -0.000 0.000 0.288 250 S C 1.293 176.016 174.600 0.205 0.000 1.318 250 S CA -0.338 57.955 58.200 0.154 0.000 1.056 250 S CB 0.423 63.718 63.200 0.158 0.000 0.853 250 S HN 0.575 nan 8.310 nan 0.000 0.505 251 I N -0.514 120.142 120.570 0.144 0.000 3.708 251 I HA 0.127 4.297 4.170 -0.000 0.000 0.302 251 I C 0.946 177.115 176.117 0.087 0.000 1.255 251 I CA -0.225 61.155 61.300 0.133 0.000 1.362 251 I CB -0.232 37.821 38.000 0.089 0.000 1.100 251 I HN 0.571 nan 8.210 nan 0.000 0.434 252 T N -0.620 113.978 114.554 0.074 0.000 2.817 252 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 252 T C -1.685 173.041 174.700 0.043 0.000 0.964 252 T CA -1.636 60.493 62.100 0.049 0.000 1.085 252 T CB 1.226 70.121 68.868 0.045 0.000 0.921 252 T HN -0.081 nan 8.240 nan 0.000 0.502 253 P HA -0.157 nan 4.420 nan 0.000 0.216 253 P C 1.734 179.053 177.300 0.032 0.000 1.157 253 P CA 1.750 64.855 63.100 0.008 0.000 0.880 253 P CB -0.228 31.472 31.700 -0.000 0.000 0.791 254 A N -0.311 122.532 122.820 0.037 0.000 1.908 254 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 254 A C 2.286 179.912 177.584 0.070 0.000 1.181 254 A CA 1.735 53.800 52.037 0.047 0.000 0.627 254 A CB -1.074 17.948 19.000 0.038 0.000 0.818 254 A HN 0.098 nan 8.150 nan 0.000 0.445 255 R N -0.783 119.763 120.500 0.077 0.000 2.115 255 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 255 R C 1.986 178.377 176.300 0.152 0.000 1.100 255 R CA 1.179 57.341 56.100 0.104 0.000 0.980 255 R CB -0.383 29.976 30.300 0.098 0.000 0.875 255 R HN 0.572 nan 8.270 nan 0.000 0.445 256 I N 1.161 121.812 120.570 0.136 0.000 2.163 256 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 256 I C 1.976 178.268 176.117 0.292 0.000 1.085 256 I CA 1.592 62.993 61.300 0.168 0.000 1.347 256 I CB -0.193 37.783 38.000 -0.041 0.000 1.044 256 I HN 0.135 nan 8.210 nan 0.000 0.408 257 K N 0.406 120.915 120.400 0.181 0.000 2.097 257 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 257 K C 2.041 178.759 176.600 0.198 0.000 1.050 257 K CA 1.355 57.749 56.287 0.179 0.000 0.938 257 K CB -0.212 32.346 32.500 0.098 0.000 0.718 257 K HN 0.333 nan 8.250 nan 0.000 0.442 258 E N 1.703 121.995 120.200 0.153 0.000 2.058 258 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 258 E C 1.337 178.018 176.600 0.135 0.000 0.997 258 E CA 1.490 57.961 56.400 0.119 0.000 0.801 258 E CB -0.069 29.686 29.700 0.091 0.000 0.746 258 E HN 0.365 nan 8.360 nan 0.000 0.450 259 N N -0.803 118.015 118.700 0.198 0.000 2.453 259 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 259 N C 1.409 177.017 175.510 0.163 0.000 1.041 259 N CA 0.477 53.648 53.050 0.203 0.000 0.900 259 N CB -0.113 38.553 38.487 0.299 0.000 0.961 259 N HN 0.163 nan 8.380 nan 0.000 0.443 260 F N 1.436 121.388 119.950 0.003 0.000 2.416 260 F HA 0.040 4.567 4.527 -0.000 0.000 0.296 260 F C 0.783 176.529 175.800 -0.090 0.000 1.099 260 F CA 0.500 58.396 58.000 -0.174 0.000 1.427 260 F CB 0.229 39.059 39.000 -0.284 0.000 1.079 260 F HN -0.160 nan 8.300 nan 0.000 0.536 261 D N 1.196 121.589 120.400 -0.010 0.000 2.741 261 D HA 0.113 4.753 4.640 -0.000 0.000 0.233 261 D C 0.622 176.859 176.300 -0.106 0.000 1.160 261 D CA 0.184 54.160 54.000 -0.041 0.000 1.003 261 D CB -0.690 40.145 40.800 0.059 0.000 1.064 261 D HN 0.508 nan 8.370 nan 0.000 0.503 262 I N -2.642 117.705 120.570 -0.373 0.000 4.102 262 I HA 0.317 4.487 4.170 -0.000 0.000 0.325 262 I C -0.305 175.449 176.117 -0.606 0.000 1.471 262 I CA -0.408 60.674 61.300 -0.364 0.000 1.133 262 I CB 0.031 37.723 38.000 -0.513 0.000 1.184 262 I HN -0.153 nan 8.210 nan 0.000 0.451 263 F N 1.972 121.905 119.950 -0.029 0.000 2.683 263 F HA 0.239 4.766 4.527 -0.000 0.000 0.306 263 F C 1.223 177.020 175.800 -0.006 0.000 1.102 263 F CA -0.658 57.291 58.000 -0.084 0.000 1.244 263 F CB 0.174 39.076 39.000 -0.164 0.000 1.029 263 F HN 0.195 nan 8.300 nan 0.000 0.545 264 D N 0.044 120.580 120.400 0.227 0.000 2.424 264 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 264 D C 0.066 176.558 176.300 0.320 0.000 1.150 264 D CA 0.085 54.218 54.000 0.221 0.000 0.831 264 D CB -0.329 40.569 40.800 0.165 0.000 0.981 264 D HN 0.203 nan 8.370 nan 0.000 0.500 265 F N -0.906 119.045 119.950 0.002 0.000 2.817 265 F HA 0.651 5.178 4.527 -0.000 0.000 0.317 265 F C -1.597 174.185 175.800 -0.030 0.000 1.168 265 F CA -0.986 57.012 58.000 -0.003 0.000 0.911 265 F CB 1.034 40.028 39.000 -0.010 0.000 1.337 265 F HN -0.124 nan 8.300 nan 0.000 0.464 266 T N 0.034 114.426 114.554 -0.270 0.000 2.903 266 T HA 0.734 5.084 4.350 -0.000 0.000 0.299 266 T C -0.751 173.769 174.700 -0.299 0.000 1.093 266 T CA -0.896 60.979 62.100 -0.376 0.000 1.002 266 T CB 1.540 70.339 68.868 -0.115 0.000 1.127 266 T HN 0.905 nan 8.240 nan 0.000 0.488 267 L N 2.108 123.159 121.223 -0.287 0.000 2.482 267 L HA 0.507 4.847 4.340 -0.000 0.000 0.242 267 L C 0.853 177.789 176.870 0.111 0.000 1.210 267 L CA -1.017 53.749 54.840 -0.123 0.000 0.819 267 L CB 0.210 42.214 42.059 -0.092 0.000 1.203 267 L HN 0.933 nan 8.230 nan 0.000 0.495 268 N N -1.200 117.624 118.700 0.207 0.000 3.002 268 N HA 0.290 5.029 4.740 -0.000 0.000 0.331 268 N C 0.564 176.206 175.510 0.220 0.000 1.384 268 N CA -0.230 52.934 53.050 0.190 0.000 0.780 268 N CB 0.168 38.755 38.487 0.167 0.000 1.492 268 N HN 0.476 nan 8.380 nan 0.000 0.608 269 G N -0.919 107.967 108.800 0.143 0.000 2.459 269 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 269 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 269 G C 1.257 176.241 174.900 0.139 0.000 1.183 269 G CA 2.198 47.371 45.100 0.121 0.000 0.776 269 G HN 0.832 nan 8.290 nan 0.000 0.552 270 T N -0.430 114.189 114.554 0.108 0.000 2.720 270 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 270 T C 1.852 176.609 174.700 0.095 0.000 1.037 270 T CA 1.829 63.981 62.100 0.086 0.000 1.144 270 T CB -0.461 68.445 68.868 0.064 0.000 0.864 270 T HN 0.174 nan 8.240 nan 0.000 0.444 271 D N 0.756 121.227 120.400 0.118 0.000 2.116 271 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 271 D C 2.177 178.501 176.300 0.040 0.000 0.998 271 D CA 1.408 55.457 54.000 0.082 0.000 0.836 271 D CB -0.615 40.251 40.800 0.109 0.000 0.951 271 D HN 0.546 nan 8.370 nan 0.000 0.449 272 H N 0.603 119.731 119.070 0.097 0.000 2.321 272 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 272 H C 1.598 176.978 175.328 0.087 0.000 1.087 272 H CA 1.414 57.546 56.048 0.140 0.000 1.319 272 H CB 0.024 29.867 29.762 0.136 0.000 1.379 272 H HN 0.171 nan 8.280 nan 0.000 0.501 273 D N 0.551 121.058 120.400 0.179 0.000 2.116 273 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 273 D C 2.258 178.580 176.300 0.037 0.000 0.998 273 D CA 1.253 55.309 54.000 0.094 0.000 0.836 273 D CB -0.427 40.414 40.800 0.068 0.000 0.951 273 D HN 0.344 nan 8.370 nan 0.000 0.449 274 A N 0.455 123.284 122.820 0.015 0.000 1.972 274 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 274 A C 2.385 179.913 177.584 -0.093 0.000 1.169 274 A CA 0.901 52.920 52.037 -0.029 0.000 0.635 274 A CB -0.599 18.387 19.000 -0.023 0.000 0.810 274 A HN 0.221 nan 8.150 nan 0.000 0.446 275 I N -0.748 119.731 120.570 -0.151 0.000 2.406 275 I HA -0.158 4.012 4.170 -0.000 0.000 0.249 275 I C 2.429 178.366 176.117 -0.299 0.000 1.122 275 I CA 1.431 62.521 61.300 -0.351 0.000 1.431 275 I CB -0.597 36.987 38.000 -0.694 0.000 1.087 275 I HN 0.216 nan 8.210 nan 0.000 0.424 276 T N 0.956 115.452 114.554 -0.097 0.000 2.737 276 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 276 T C 2.224 176.902 174.700 -0.037 0.000 1.040 276 T CA 2.078 64.178 62.100 0.000 0.000 1.142 276 T CB -0.500 68.418 68.868 0.083 0.000 0.861 276 T HN 0.516 nan 8.240 nan 0.000 0.456 277 K N 1.133 121.505 120.400 -0.046 0.000 2.442 277 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 277 K C 2.018 178.584 176.600 -0.057 0.000 1.042 277 K CA 0.711 56.974 56.287 -0.040 0.000 0.958 277 K CB -1.125 31.356 32.500 -0.032 0.000 0.766 277 K HN 0.515 nan 8.250 nan 0.000 0.474 278 L N 0.156 121.320 121.223 -0.098 0.000 2.478 278 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 278 L C 0.899 177.731 176.870 -0.062 0.000 1.140 278 L CA 0.189 54.970 54.840 -0.097 0.000 0.842 278 L CB -0.030 41.932 42.059 -0.162 0.000 0.953 278 L HN 0.440 nan 8.230 nan 0.000 0.452 279 D N 0.000 120.367 120.400 -0.055 0.000 6.856 279 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 279 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 279 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683