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 1dnc_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLASAR RAAELGARAA VVESHKLGGT CVNVGXVPKK DATA SEQUENCE VMWNTAVHSE FMHDHADYGF PSCEGKFNWR VIKEKRDAYV SRLNAIYQNN DATA SEQUENCE LTKSHIEIIR GHAAFTSDPK PTIEVSGKKY TAPHILIATG GMPSTPHESQ DATA SEQUENCE IPGASLGITS DGFFQLEELP GRSVIVGAGY IAVEMAGILS ALGSKTSLMI DATA SEQUENCE RHDKVLRSFD SMISTNCTEE LENAGVEVLK FSQVKEVKKT LSGLEVSMVT DATA SEQUENCE AVPGRLPVMT MIPDVDCLLW AIGRVPNTKD LSLNKLGIQT DDKGHIIVDE DATA SEQUENCE FQNTNVKGIY AVGDVCGKAL LTPVAIAAGR KLAHRLFEYK EDSKLDYNNI DATA SEQUENCE PTVVFSHPPI GTVGLTEDEA IHKYGIENVK TYSTSFTPMY HAVTKRKTKC DATA SEQUENCE VMKMVCANKE EKVVGIHMQG LGCDEMLQGF AVAVKMGATK ADFDNTVAIH DATA SEQUENCE PTSSEELVTL R 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.030 176.094 -0.106 0.000 1.182 18 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 18 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 19 A N 2.881 125.606 122.820 -0.158 0.000 2.409 19 A HA 0.768 5.088 4.320 0.000 0.000 0.262 19 A C 0.381 177.930 177.584 -0.059 0.000 1.113 19 A CA 0.212 52.173 52.037 -0.127 0.000 0.790 19 A CB 0.992 19.936 19.000 -0.094 0.000 1.046 19 A HN 0.849 nan 8.150 nan 0.000 0.496 20 S N 0.858 116.467 115.700 -0.152 0.000 2.509 20 S HA 0.762 5.232 4.470 0.000 0.000 0.297 20 S C -1.139 173.318 174.600 -0.238 0.000 1.118 20 S CA -0.272 57.891 58.200 -0.062 0.000 1.074 20 S CB 0.318 63.504 63.200 -0.023 0.000 1.038 20 S HN 0.521 nan 8.310 nan 0.000 0.498 21 Y N 0.514 120.885 120.300 0.119 0.000 2.698 21 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 21 Y C 0.913 176.909 175.900 0.160 0.000 1.119 21 Y CA -0.847 57.328 58.100 0.124 0.000 1.109 21 Y CB 1.039 39.574 38.460 0.125 0.000 1.308 21 Y HN 0.523 nan 8.280 nan 0.000 0.499 22 D N -0.516 120.101 120.400 0.362 0.000 2.271 22 D HA -0.035 4.605 4.640 0.000 0.000 0.206 22 D C -0.850 175.786 176.300 0.560 0.000 0.967 22 D CA 1.469 55.691 54.000 0.370 0.000 0.867 22 D CB 0.526 41.470 40.800 0.239 0.000 0.960 22 D HN 0.243 nan 8.370 nan 0.000 0.509 23 Y N 0.444 120.904 120.300 0.266 0.000 2.401 23 Y HA 0.436 4.986 4.550 0.000 0.000 0.330 23 Y C -1.653 174.315 175.900 0.114 0.000 1.071 23 Y CA -1.025 57.228 58.100 0.255 0.000 1.049 23 Y CB 1.091 39.622 38.460 0.117 0.000 1.239 23 Y HN -0.274 nan 8.280 nan 0.000 0.437 24 L N 6.623 127.841 121.223 -0.008 0.000 2.343 24 L HA 0.684 5.024 4.340 0.000 0.000 0.278 24 L C -1.316 175.346 176.870 -0.347 0.000 0.996 24 L CA -0.959 53.770 54.840 -0.184 0.000 0.831 24 L CB 1.436 43.473 42.059 -0.036 0.000 1.232 24 L HN 0.446 nan 8.230 nan 0.000 0.413 25 V N 5.884 125.558 119.914 -0.400 0.000 2.384 25 V HA 0.393 4.513 4.120 0.000 0.000 0.287 25 V C 0.184 176.132 176.094 -0.242 0.000 1.020 25 V CA -0.406 61.683 62.300 -0.353 0.000 0.850 25 V CB 1.762 33.372 31.823 -0.355 0.000 0.987 25 V HN 0.514 nan 8.190 nan 0.000 0.436 26 I N 4.812 125.272 120.570 -0.182 0.000 2.291 26 I HA 0.705 4.875 4.170 0.000 0.000 0.290 26 I C 0.722 176.768 176.117 -0.119 0.000 1.050 26 I CA 0.023 61.217 61.300 -0.176 0.000 1.245 26 I CB 1.015 38.904 38.000 -0.186 0.000 1.405 26 I HN 0.859 nan 8.210 nan 0.000 0.478 27 G N 3.559 112.289 108.800 -0.117 0.000 3.239 27 G HA2 0.073 4.034 3.960 0.000 0.000 0.666 27 G HA3 0.073 4.034 3.960 0.000 0.000 0.666 27 G C -0.109 174.745 174.900 -0.077 0.000 1.313 27 G CA -0.546 44.511 45.100 -0.072 0.000 1.001 27 G HN 0.889 nan 8.290 nan 0.000 0.573 28 G N 0.474 109.234 108.800 -0.066 0.000 3.959 28 G HA2 0.663 4.623 3.960 0.000 0.000 0.298 28 G HA3 0.663 4.623 3.960 0.000 0.000 0.298 28 G C 0.813 175.662 174.900 -0.086 0.000 1.211 28 G CA 0.921 45.976 45.100 -0.075 0.000 1.001 28 G HN 1.221 nan 8.290 nan 0.000 0.561 29 G N -0.138 108.615 108.800 -0.077 0.000 2.641 29 G HA2 0.381 4.341 3.960 0.000 0.000 0.239 29 G HA3 0.381 4.341 3.960 0.000 0.000 0.239 29 G C 1.197 176.030 174.900 -0.112 0.000 1.402 29 G CA 0.350 45.390 45.100 -0.099 0.000 1.046 29 G HN 0.120 nan 8.290 nan 0.000 0.565 30 S N -0.278 115.359 115.700 -0.105 0.000 2.365 30 S HA -0.153 4.317 4.470 0.000 0.000 0.225 30 S C 2.469 177.045 174.600 -0.040 0.000 1.039 30 S CA 1.893 60.041 58.200 -0.087 0.000 1.033 30 S CB -0.728 62.436 63.200 -0.061 0.000 0.887 30 S HN 0.781 nan 8.310 nan 0.000 0.447 31 G N 0.947 109.738 108.800 -0.015 0.000 2.404 31 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 31 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 31 G C 1.453 176.358 174.900 0.008 0.000 1.174 31 G CA 0.927 46.034 45.100 0.013 0.000 0.780 31 G HN 0.567 nan 8.290 nan 0.000 0.537 32 G N 1.003 109.792 108.800 -0.017 0.000 2.433 32 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 32 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 32 G C 1.826 176.704 174.900 -0.037 0.000 1.186 32 G CA 0.881 45.957 45.100 -0.040 0.000 0.779 32 G HN 0.400 nan 8.290 nan 0.000 0.543 33 L N 0.779 121.974 121.223 -0.046 0.000 1.989 33 L HA -0.119 4.221 4.340 0.000 0.000 0.211 33 L C 3.471 180.344 176.870 0.006 0.000 1.071 33 L CA 1.280 56.102 54.840 -0.030 0.000 0.749 33 L CB -0.768 41.256 42.059 -0.058 0.000 0.890 33 L HN 0.312 nan 8.230 nan 0.000 0.431 34 A N -0.715 122.109 122.820 0.008 0.000 1.917 34 A HA -0.275 4.045 4.320 0.000 0.000 0.219 34 A C 2.566 180.179 177.584 0.048 0.000 1.182 34 A CA 2.445 54.500 52.037 0.029 0.000 0.633 34 A CB -0.783 18.231 19.000 0.024 0.000 0.819 34 A HN 0.388 nan 8.150 nan 0.000 0.448 35 S N -1.010 114.734 115.700 0.073 0.000 2.357 35 S HA 0.060 4.530 4.470 0.000 0.000 0.221 35 S C 2.234 176.962 174.600 0.214 0.000 1.031 35 S CA 1.336 59.625 58.200 0.149 0.000 0.982 35 S CB -0.470 62.854 63.200 0.208 0.000 0.853 35 S HN 0.811 nan 8.310 nan 0.000 0.458 36 A N 1.808 124.720 122.820 0.153 0.000 1.908 36 A HA -0.109 4.211 4.320 0.000 0.000 0.218 36 A C 2.189 179.807 177.584 0.057 0.000 1.181 36 A CA 1.485 53.599 52.037 0.128 0.000 0.627 36 A CB -0.570 18.430 19.000 0.000 0.000 0.818 36 A HN 0.590 nan 8.150 nan 0.000 0.445 37 R N -1.398 119.118 120.500 0.026 0.000 2.092 37 R HA -0.087 4.253 4.340 0.000 0.000 0.231 37 R C 2.407 178.691 176.300 -0.027 0.000 1.119 37 R CA 1.439 57.538 56.100 -0.002 0.000 0.970 37 R CB -0.232 30.074 30.300 0.010 0.000 0.864 37 R HN 0.410 nan 8.270 nan 0.000 0.440 38 R N 1.160 121.643 120.500 -0.028 0.000 2.090 38 R HA 0.037 4.377 4.340 0.000 0.000 0.228 38 R C 1.929 178.132 176.300 -0.162 0.000 1.110 38 R CA 1.534 57.580 56.100 -0.091 0.000 0.973 38 R CB -0.518 29.723 30.300 -0.098 0.000 0.869 38 R HN 0.204 nan 8.270 nan 0.000 0.440 39 A N 0.427 123.158 122.820 -0.149 0.000 1.877 39 A HA -0.027 4.293 4.320 0.000 0.000 0.216 39 A C 2.378 179.755 177.584 -0.345 0.000 1.186 39 A CA 1.769 53.599 52.037 -0.344 0.000 0.620 39 A CB -1.179 17.558 19.000 -0.439 0.000 0.822 39 A HN 0.441 nan 8.150 nan 0.000 0.443 40 A N -0.134 122.575 122.820 -0.185 0.000 1.940 40 A HA -0.222 4.098 4.320 0.000 0.000 0.219 40 A C 1.880 179.409 177.584 -0.092 0.000 1.176 40 A CA 1.765 53.732 52.037 -0.118 0.000 0.631 40 A CB -0.614 18.358 19.000 -0.047 0.000 0.814 40 A HN 0.666 nan 8.150 nan 0.000 0.446 41 E N -0.380 119.766 120.200 -0.090 0.000 2.153 41 E HA -0.117 4.233 4.350 0.000 0.000 0.194 41 E C 1.359 177.921 176.600 -0.064 0.000 0.988 41 E CA 0.933 57.297 56.400 -0.060 0.000 0.811 41 E CB -0.242 29.425 29.700 -0.055 0.000 0.746 41 E HN 0.653 nan 8.360 nan 0.000 0.466 42 L N -0.521 120.632 121.223 -0.116 0.000 2.591 42 L HA 0.147 4.487 4.340 0.000 0.000 0.228 42 L C 1.353 178.181 176.870 -0.069 0.000 1.133 42 L CA 0.364 55.153 54.840 -0.085 0.000 0.880 42 L CB 0.170 42.169 42.059 -0.099 0.000 1.033 42 L HN 0.287 nan 8.230 nan 0.000 0.450 43 G N -0.305 108.441 108.800 -0.090 0.000 2.179 43 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 43 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 43 G C 0.390 175.224 174.900 -0.109 0.000 0.990 43 G CA -0.123 44.942 45.100 -0.058 0.000 0.646 43 G HN 0.455 nan 8.290 nan 0.000 0.517 44 A N -0.096 122.556 122.820 -0.281 0.000 2.425 44 A HA 0.726 5.046 4.320 0.000 0.000 0.249 44 A C 0.636 178.129 177.584 -0.151 0.000 1.084 44 A CA 0.430 52.243 52.037 -0.373 0.000 0.781 44 A CB 0.411 18.746 19.000 -1.109 0.000 1.019 44 A HN 0.918 nan 8.150 nan 0.000 0.490 45 R N 1.603 122.091 120.500 -0.021 0.000 2.205 45 R HA 0.555 4.895 4.340 0.000 0.000 0.342 45 R C -0.249 176.163 176.300 0.187 0.000 1.058 45 R CA 0.698 56.862 56.100 0.107 0.000 0.904 45 R CB -0.127 30.260 30.300 0.145 0.000 1.089 45 R HN 0.874 nan 8.270 nan 0.000 0.471 46 A N 2.654 125.541 122.820 0.113 0.000 2.350 46 A HA 0.919 5.239 4.320 0.000 0.000 0.318 46 A C -1.134 176.364 177.584 -0.144 0.000 1.132 46 A CA -0.321 51.742 52.037 0.044 0.000 0.811 46 A CB 1.707 20.745 19.000 0.064 0.000 1.313 46 A HN 0.833 nan 8.150 nan 0.000 0.454 47 A N -0.011 122.588 122.820 -0.369 0.000 2.515 47 A HA 0.690 5.010 4.320 0.000 0.000 0.298 47 A C -1.433 175.925 177.584 -0.377 0.000 1.059 47 A CA -0.425 51.307 52.037 -0.509 0.000 0.698 47 A CB 1.535 19.880 19.000 -1.091 0.000 1.289 47 A HN 1.298 nan 8.150 nan 0.000 0.404 48 V N 1.991 121.729 119.914 -0.295 0.000 2.444 48 V HA 0.443 4.563 4.120 0.000 0.000 0.294 48 V C -0.407 175.538 176.094 -0.248 0.000 1.022 48 V CA -0.551 61.604 62.300 -0.243 0.000 0.850 48 V CB 1.627 33.354 31.823 -0.160 0.000 0.992 48 V HN 0.707 nan 8.190 nan 0.000 0.426 49 V N 3.954 123.711 119.914 -0.262 0.000 2.407 49 V HA 0.629 4.749 4.120 0.000 0.000 0.278 49 V C -0.204 175.781 176.094 -0.181 0.000 1.037 49 V CA -0.381 61.766 62.300 -0.255 0.000 0.900 49 V CB 1.479 33.120 31.823 -0.302 0.000 0.983 49 V HN 0.955 nan 8.190 nan 0.000 0.459 50 E N 2.911 123.022 120.200 -0.148 0.000 2.274 50 E HA 0.383 4.733 4.350 0.000 0.000 0.269 50 E C 0.390 176.923 176.600 -0.112 0.000 0.891 50 E CA -0.127 56.213 56.400 -0.100 0.000 0.784 50 E CB 2.034 31.690 29.700 -0.072 0.000 1.225 50 E HN 0.567 nan 8.360 nan 0.000 0.412 51 S N 3.615 119.244 115.700 -0.119 0.000 2.558 51 S HA 0.150 4.620 4.470 0.000 0.000 0.217 51 S C 0.732 174.978 174.600 -0.591 0.000 0.975 51 S CA 0.306 58.339 58.200 -0.278 0.000 0.912 51 S CB -0.171 62.893 63.200 -0.227 0.000 0.776 51 S HN 0.591 nan 8.310 nan 0.000 0.526 52 H N 1.110 120.175 119.070 -0.009 0.000 4.914 52 H HA 0.507 5.063 4.556 0.000 0.000 0.268 52 H C -0.628 174.690 175.328 -0.016 0.000 1.306 52 H CA -0.653 55.391 56.048 -0.006 0.000 0.504 52 H CB -0.024 29.738 29.762 -0.000 0.000 1.445 52 H HN 0.118 nan 8.280 nan 0.000 0.482 53 K N 1.444 121.930 120.400 0.144 0.000 2.182 53 K HA 0.399 4.719 4.320 0.000 0.000 0.262 53 K C -0.386 176.222 176.600 0.013 0.000 0.957 53 K CA -0.429 55.888 56.287 0.051 0.000 0.842 53 K CB 1.803 34.325 32.500 0.036 0.000 1.099 53 K HN 0.134 nan 8.250 nan 0.000 0.438 54 L N 1.204 122.425 121.223 -0.005 0.000 2.461 54 L HA 0.079 4.419 4.340 0.000 0.000 0.272 54 L C 1.411 178.235 176.870 -0.077 0.000 1.197 54 L CA 0.922 55.743 54.840 -0.032 0.000 0.836 54 L CB 0.308 42.366 42.059 -0.001 0.000 1.105 54 L HN 1.092 nan 8.230 nan 0.000 0.477 55 G N 0.799 109.493 108.800 -0.176 0.000 2.238 55 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 55 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 55 G C 0.718 175.493 174.900 -0.209 0.000 0.996 55 G CA -0.061 44.852 45.100 -0.311 0.000 0.632 55 G HN 1.373 nan 8.290 nan 0.000 0.503 56 G N -0.401 108.328 108.800 -0.119 0.000 2.627 56 G HA2 -0.221 3.740 3.960 0.000 0.000 0.312 56 G HA3 -0.221 3.740 3.960 0.000 0.000 0.312 56 G C 1.198 176.054 174.900 -0.073 0.000 1.299 56 G CA 2.020 47.075 45.100 -0.075 0.000 0.989 56 G HN 1.358 nan 8.290 nan 0.000 0.547 57 T N -0.336 114.187 114.554 -0.051 0.000 2.737 57 T HA -0.170 4.180 4.350 0.000 0.000 0.265 57 T C 2.416 177.081 174.700 -0.059 0.000 1.038 57 T CA 2.245 64.325 62.100 -0.034 0.000 1.144 57 T CB -0.719 68.153 68.868 0.007 0.000 0.866 57 T HN 0.866 nan 8.240 nan 0.000 0.434 58 C N 1.182 120.438 119.300 -0.075 0.000 2.376 58 C HA -0.114 4.346 4.460 0.000 0.000 0.275 58 C C 2.752 177.667 174.990 -0.125 0.000 1.200 58 C CA 1.060 60.025 59.018 -0.089 0.000 1.756 58 C CB -1.178 26.495 27.740 -0.112 0.000 2.050 58 C HN 0.395 nan 8.230 nan 0.000 0.460 59 V N 1.447 121.265 119.914 -0.160 0.000 2.446 59 V HA -0.095 4.025 4.120 0.000 0.000 0.244 59 V C 2.283 178.272 176.094 -0.175 0.000 1.039 59 V CA 2.188 64.387 62.300 -0.168 0.000 1.045 59 V CB -0.680 31.044 31.823 -0.165 0.000 0.681 59 V HN 0.567 nan 8.190 nan 0.000 0.459 60 N N 0.780 119.392 118.700 -0.147 0.000 2.220 60 N HA -0.032 4.708 4.740 0.000 0.000 0.182 60 N C 1.181 176.576 175.510 -0.193 0.000 1.023 60 N CA 1.875 54.842 53.050 -0.138 0.000 0.856 60 N CB 0.483 38.925 38.487 -0.075 0.000 0.997 60 N HN 0.543 nan 8.380 nan 0.000 0.429 61 V N -3.101 116.716 119.914 -0.162 0.000 2.967 61 V HA 0.676 4.796 4.120 0.000 0.000 0.364 61 V C 0.206 176.268 176.094 -0.053 0.000 1.373 61 V CA -0.531 61.692 62.300 -0.127 0.000 1.193 61 V CB 0.562 32.456 31.823 0.119 0.000 1.236 61 V HN 0.117 nan 8.190 nan 0.000 0.582 65 P HA -0.186 nan 4.420 nan 0.000 0.218 65 P C 1.389 178.705 177.300 0.027 0.000 1.149 65 P CA 1.695 64.656 63.100 -0.232 0.000 0.817 65 P CB 0.034 31.281 31.700 -0.754 0.000 0.785 66 K N 1.136 121.580 120.400 0.073 0.000 2.026 66 K HA -0.180 4.140 4.320 0.000 0.000 0.208 66 K C 2.129 178.827 176.600 0.163 0.000 1.048 66 K CA 1.683 58.161 56.287 0.318 0.000 0.929 66 K CB -0.439 32.218 32.500 0.262 0.000 0.713 66 K HN -0.127 nan 8.250 nan 0.000 0.439 67 K N 0.760 121.157 120.400 -0.004 0.000 2.097 67 K HA -0.050 4.270 4.320 0.000 0.000 0.206 67 K C 1.998 178.649 176.600 0.084 0.000 1.049 67 K CA 1.163 57.397 56.287 -0.088 0.000 0.933 67 K CB -0.323 32.040 32.500 -0.229 0.000 0.717 67 K HN 0.004 nan 8.250 nan 0.000 0.442 68 V N 0.689 120.657 119.914 0.091 0.000 2.343 68 V HA -0.262 3.858 4.120 0.000 0.000 0.247 68 V C 2.281 178.430 176.094 0.093 0.000 1.051 68 V CA 1.666 64.015 62.300 0.082 0.000 1.036 68 V CB -0.457 31.412 31.823 0.077 0.000 0.654 68 V HN 0.340 nan 8.190 nan 0.000 0.451 69 M N -1.665 118.027 119.600 0.154 0.000 2.229 69 M HA -0.151 4.329 4.480 0.000 0.000 0.264 69 M C 1.934 178.343 176.300 0.182 0.000 1.063 69 M CA 1.349 56.739 55.300 0.151 0.000 1.114 69 M CB -1.315 31.462 32.600 0.295 0.000 1.387 69 M HN 0.624 nan 8.290 nan 0.000 0.420 70 W N 2.340 123.665 121.300 0.043 0.000 2.381 70 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 70 W C 1.933 178.468 176.519 0.027 0.000 1.205 70 W CA 1.419 58.796 57.345 0.052 0.000 1.285 70 W CB -0.368 29.078 29.460 -0.023 0.000 1.133 70 W HN 0.249 nan 8.180 nan 0.000 0.521 71 N N -0.373 118.395 118.700 0.114 0.000 2.166 71 N HA -0.154 4.586 4.740 0.000 0.000 0.186 71 N C 1.557 176.996 175.510 -0.119 0.000 1.019 71 N CA 2.284 55.299 53.050 -0.059 0.000 0.856 71 N CB -0.953 37.567 38.487 0.055 0.000 0.993 71 N HN 0.175 nan 8.380 nan 0.000 0.426 72 T N 0.852 115.352 114.554 -0.089 0.000 2.777 72 T HA -0.010 4.340 4.350 0.000 0.000 0.266 72 T C 2.023 176.567 174.700 -0.260 0.000 1.040 72 T CA 1.248 63.258 62.100 -0.149 0.000 1.141 72 T CB -0.279 68.495 68.868 -0.157 0.000 0.868 72 T HN 0.317 nan 8.240 nan 0.000 0.444 73 A N 1.094 123.753 122.820 -0.267 0.000 1.902 73 A HA -0.033 4.287 4.320 0.000 0.000 0.217 73 A C 2.579 179.878 177.584 -0.475 0.000 1.181 73 A CA 1.204 53.036 52.037 -0.341 0.000 0.623 73 A CB -1.068 17.812 19.000 -0.201 0.000 0.818 73 A HN 0.338 nan 8.150 nan 0.000 0.443 74 V N -0.321 119.241 119.914 -0.586 0.000 2.392 74 V HA -0.280 3.840 4.120 0.000 0.000 0.249 74 V C 2.449 178.033 176.094 -0.849 0.000 1.059 74 V CA 2.117 63.909 62.300 -0.847 0.000 1.051 74 V CB -1.017 30.175 31.823 -1.051 0.000 0.658 74 V HN 0.656 nan 8.190 nan 0.000 0.455 75 H N -0.735 118.000 119.070 -0.558 0.000 2.387 75 H HA -0.136 4.420 4.556 0.000 0.000 0.299 75 H C 2.679 177.799 175.328 -0.348 0.000 1.090 75 H CA 1.873 57.698 56.048 -0.372 0.000 1.332 75 H CB -0.061 29.547 29.762 -0.256 0.000 1.386 75 H HN 0.419 nan 8.280 nan 0.000 0.516 76 S N 0.236 115.767 115.700 -0.282 0.000 2.353 76 S HA -0.163 4.307 4.470 0.000 0.000 0.222 76 S C 1.983 176.284 174.600 -0.498 0.000 1.035 76 S CA 1.583 59.563 58.200 -0.366 0.000 1.025 76 S CB 0.007 62.989 63.200 -0.362 0.000 0.902 76 S HN 0.521 nan 8.310 nan 0.000 0.440 77 E N -0.233 119.744 120.200 -0.372 0.000 2.077 77 E HA -0.106 4.244 4.350 0.000 0.000 0.193 77 E C 1.791 178.466 176.600 0.124 0.000 0.989 77 E CA 1.181 57.514 56.400 -0.112 0.000 0.800 77 E CB -0.206 29.426 29.700 -0.114 0.000 0.746 77 E HN 0.484 nan 8.360 nan 0.000 0.452 78 F N 0.584 120.454 119.950 -0.134 0.000 2.234 78 F HA -0.063 4.464 4.527 0.000 0.000 0.299 78 F C 2.248 178.031 175.800 -0.028 0.000 1.087 78 F CA 0.719 58.685 58.000 -0.058 0.000 1.340 78 F CB -0.749 38.142 39.000 -0.181 0.000 1.031 78 F HN 0.071 nan 8.300 nan 0.000 0.500 79 M N -0.645 118.962 119.600 0.011 0.000 2.279 79 M HA -0.210 4.270 4.480 0.000 0.000 0.264 79 M C 2.097 178.417 176.300 0.034 0.000 1.062 79 M CA 1.675 56.919 55.300 -0.093 0.000 1.099 79 M CB -0.392 32.086 32.600 -0.203 0.000 1.394 79 M HN 0.044 nan 8.290 nan 0.000 0.426 80 H N 0.316 119.479 119.070 0.156 0.000 2.428 80 H HA -0.029 4.527 4.556 0.000 0.000 0.296 80 H C 1.001 176.460 175.328 0.218 0.000 1.062 80 H CA 1.296 57.439 56.048 0.159 0.000 1.350 80 H CB -0.299 29.544 29.762 0.135 0.000 1.403 80 H HN 0.492 nan 8.280 nan 0.000 0.533 81 D N -0.747 119.895 120.400 0.403 0.000 2.339 81 D HA -0.037 4.603 4.640 0.000 0.000 0.217 81 D C 1.780 178.335 176.300 0.425 0.000 1.050 81 D CA 0.164 54.405 54.000 0.401 0.000 0.856 81 D CB -0.129 40.962 40.800 0.485 0.000 0.922 81 D HN 0.340 nan 8.370 nan 0.000 0.518 82 H N 1.759 120.982 119.070 0.256 0.000 2.289 82 H HA -0.115 4.441 4.556 0.000 0.000 0.296 82 H C 2.052 177.584 175.328 0.340 0.000 1.091 82 H CA 2.156 58.367 56.048 0.271 0.000 1.274 82 H CB -0.148 29.711 29.762 0.162 0.000 1.364 82 H HN 0.127 nan 8.280 nan 0.000 0.490 83 A N 0.346 123.349 122.820 0.305 0.000 1.933 83 A HA -0.176 4.144 4.320 0.000 0.000 0.218 83 A C 2.056 179.703 177.584 0.106 0.000 1.175 83 A CA 1.884 54.030 52.037 0.181 0.000 0.628 83 A CB -0.382 18.707 19.000 0.149 0.000 0.814 83 A HN 0.456 nan 8.150 nan 0.000 0.444 84 D N -1.543 118.921 120.400 0.106 0.000 2.218 84 D HA -0.125 4.515 4.640 0.000 0.000 0.204 84 D C 0.750 176.969 176.300 -0.135 0.000 0.976 84 D CA 1.124 55.107 54.000 -0.028 0.000 0.853 84 D CB -0.252 40.512 40.800 -0.060 0.000 0.939 84 D HN 0.625 nan 8.370 nan 0.000 0.481 85 Y N -0.237 120.067 120.300 0.006 0.000 2.495 85 Y HA 0.277 4.828 4.550 0.000 0.000 0.293 85 Y C 1.682 177.458 175.900 -0.206 0.000 1.186 85 Y CA 0.277 58.358 58.100 -0.032 0.000 1.266 85 Y CB 0.487 39.008 38.460 0.102 0.000 1.101 85 Y HN 0.030 nan 8.280 nan 0.000 0.517 86 G N -0.890 107.842 108.800 -0.113 0.000 2.157 86 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 86 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 86 G C -0.084 174.564 174.900 -0.419 0.000 0.979 86 G CA -0.292 44.636 45.100 -0.287 0.000 0.650 86 G HN 0.206 nan 8.290 nan 0.000 0.529 87 F N 0.618 120.498 119.950 -0.115 0.000 2.450 87 F HA 0.634 5.161 4.527 0.000 0.000 0.328 87 F C -1.631 174.167 175.800 -0.003 0.000 1.068 87 F CA -2.517 55.392 58.000 -0.151 0.000 1.007 87 F CB 0.989 39.635 39.000 -0.591 0.000 1.251 87 F HN -0.182 nan 8.300 nan 0.000 0.492 88 P HA 0.116 nan 4.420 nan 0.000 0.272 88 P C -1.002 176.479 177.300 0.300 0.000 1.223 88 P CA -0.214 63.022 63.100 0.227 0.000 0.784 88 P CB 0.558 32.370 31.700 0.188 0.000 0.923 89 S N 0.991 116.815 115.700 0.207 0.000 2.531 89 S HA 0.124 4.594 4.470 0.000 0.000 0.279 89 S C 0.238 174.921 174.600 0.138 0.000 1.305 89 S CA -0.369 57.944 58.200 0.189 0.000 1.058 89 S CB -0.080 63.203 63.200 0.138 0.000 0.899 89 S HN 0.456 nan 8.310 nan 0.000 0.493 90 C N 2.915 122.271 119.300 0.093 0.000 2.536 90 C HA 0.159 4.619 4.460 0.000 0.000 0.396 90 C C 2.170 177.186 174.990 0.044 0.000 1.279 90 C CA -0.536 58.498 59.018 0.027 0.000 2.148 90 C CB -0.162 27.537 27.740 -0.067 0.000 2.584 90 C HN 1.074 nan 8.230 nan 0.000 0.579 91 E N 2.269 122.492 120.200 0.038 0.000 2.072 91 E HA 0.122 4.472 4.350 0.000 0.000 0.191 91 E C 1.278 177.907 176.600 0.049 0.000 0.985 91 E CA 1.349 57.776 56.400 0.044 0.000 0.801 91 E CB 0.047 29.769 29.700 0.037 0.000 0.750 91 E HN 1.029 nan 8.360 nan 0.000 0.452 92 G N 1.777 110.604 108.800 0.044 0.000 2.483 92 G HA2 -0.260 3.700 3.960 0.000 0.000 0.196 92 G HA3 -0.260 3.700 3.960 0.000 0.000 0.196 92 G C -0.351 174.600 174.900 0.085 0.000 2.335 92 G CA -0.232 44.905 45.100 0.062 0.000 1.576 92 G HN 0.199 nan 8.290 nan 0.000 0.499 93 K N 1.527 121.974 120.400 0.078 0.000 2.277 93 K HA -0.100 4.220 4.320 0.000 0.000 0.241 93 K C -0.396 176.277 176.600 0.122 0.000 1.338 93 K CA 0.113 56.451 56.287 0.084 0.000 1.296 93 K CB -0.774 31.749 32.500 0.039 0.000 0.719 93 K HN 0.336 nan 8.250 nan 0.000 0.537 94 F N 4.450 124.411 119.950 0.018 0.000 2.427 94 F HA 0.208 4.735 4.527 0.000 0.000 0.352 94 F C 0.078 175.908 175.800 0.050 0.000 1.100 94 F CA -1.043 56.970 58.000 0.021 0.000 1.191 94 F CB 0.609 39.632 39.000 0.039 0.000 1.128 94 F HN 0.380 nan 8.300 nan 0.000 0.533 95 N N 7.583 125.837 118.700 -0.745 0.000 2.546 95 N HA -0.001 4.739 4.740 0.000 0.000 0.238 95 N C 0.775 175.693 175.510 -0.987 0.000 0.984 95 N CA -0.457 52.210 53.050 -0.638 0.000 0.935 95 N CB 0.059 38.368 38.487 -0.296 0.000 1.122 95 N HN 0.934 nan 8.380 nan 0.000 0.510 96 W N 5.586 126.251 121.300 -1.059 0.000 2.335 96 W HA -0.199 4.461 4.660 0.000 0.000 0.311 96 W C 1.481 177.816 176.519 -0.306 0.000 1.213 96 W CA 1.649 58.607 57.345 -0.645 0.000 1.274 96 W CB 0.097 29.416 29.460 -0.236 0.000 1.148 96 W HN 0.677 nan 8.180 nan 0.000 0.498 97 R N 0.268 120.812 120.500 0.074 0.000 2.237 97 R HA -0.090 4.250 4.340 0.000 0.000 0.219 97 R C 1.786 178.049 176.300 -0.062 0.000 1.080 97 R CA 1.461 57.592 56.100 0.052 0.000 0.995 97 R CB -1.018 29.327 30.300 0.076 0.000 0.875 97 R HN 0.085 nan 8.270 nan 0.000 0.462 98 V N 1.326 121.161 119.914 -0.133 0.000 2.307 98 V HA -0.199 3.921 4.120 0.000 0.000 0.245 98 V C 2.199 178.223 176.094 -0.117 0.000 1.045 98 V CA 1.602 63.831 62.300 -0.119 0.000 1.024 98 V CB -0.344 31.395 31.823 -0.140 0.000 0.651 98 V HN 0.278 nan 8.190 nan 0.000 0.449 99 I N -0.409 120.064 120.570 -0.162 0.000 2.500 99 I HA -0.106 4.064 4.170 0.000 0.000 0.252 99 I C 2.373 178.393 176.117 -0.161 0.000 1.142 99 I CA 1.499 62.718 61.300 -0.135 0.000 1.451 99 I CB -0.480 37.471 38.000 -0.081 0.000 1.093 99 I HN 0.126 nan 8.210 nan 0.000 0.430 100 K N 0.589 120.851 120.400 -0.231 0.000 2.057 100 K HA -0.226 4.094 4.320 0.000 0.000 0.207 100 K C 1.900 178.471 176.600 -0.047 0.000 1.049 100 K CA 1.840 58.031 56.287 -0.160 0.000 0.931 100 K CB -0.085 32.368 32.500 -0.079 0.000 0.714 100 K HN 0.449 nan 8.250 nan 0.000 0.440 101 E N 0.255 120.433 120.200 -0.037 0.000 2.106 101 E HA -0.158 4.192 4.350 0.000 0.000 0.192 101 E C 2.025 178.621 176.600 -0.006 0.000 0.984 101 E CA 1.194 57.588 56.400 -0.011 0.000 0.806 101 E CB 0.099 29.792 29.700 -0.012 0.000 0.750 101 E HN 0.279 nan 8.360 nan 0.000 0.458 102 K N 0.489 120.876 120.400 -0.022 0.000 2.103 102 K HA -0.079 4.241 4.320 0.000 0.000 0.204 102 K C 2.231 178.848 176.600 0.028 0.000 1.052 102 K CA 0.579 56.861 56.287 -0.010 0.000 0.945 102 K CB -0.026 32.451 32.500 -0.039 0.000 0.722 102 K HN -0.032 nan 8.250 nan 0.000 0.443 103 R N 1.242 121.753 120.500 0.019 0.000 2.066 103 R HA -0.149 4.192 4.340 0.000 0.000 0.232 103 R C 1.419 177.764 176.300 0.075 0.000 1.131 103 R CA 1.824 57.963 56.100 0.065 0.000 0.955 103 R CB -0.052 30.260 30.300 0.020 0.000 0.851 103 R HN 0.113 nan 8.270 nan 0.000 0.432 104 D N 0.334 120.758 120.400 0.039 0.000 2.123 104 D HA -0.155 4.485 4.640 0.000 0.000 0.196 104 D C 1.719 178.041 176.300 0.036 0.000 0.992 104 D CA 1.577 55.594 54.000 0.029 0.000 0.833 104 D CB -0.316 40.501 40.800 0.029 0.000 0.954 104 D HN 0.366 nan 8.370 nan 0.000 0.455 105 A N 0.192 123.043 122.820 0.052 0.000 1.908 105 A HA -0.243 4.077 4.320 0.000 0.000 0.218 105 A C 2.208 179.854 177.584 0.104 0.000 1.181 105 A CA 1.371 53.443 52.037 0.060 0.000 0.627 105 A CB -1.023 18.007 19.000 0.051 0.000 0.818 105 A HN 0.321 nan 8.150 nan 0.000 0.445 106 Y N 0.711 120.999 120.300 -0.020 0.000 2.181 106 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 106 Y C 2.373 178.265 175.900 -0.013 0.000 1.146 106 Y CA 1.496 59.584 58.100 -0.019 0.000 1.164 106 Y CB -0.623 37.823 38.460 -0.024 0.000 0.982 106 Y HN 0.061 nan 8.280 nan 0.000 0.515 107 V N -0.668 119.170 119.914 -0.126 0.000 2.407 107 V HA -0.299 3.821 4.120 0.000 0.000 0.248 107 V C 2.492 178.513 176.094 -0.121 0.000 1.055 107 V CA 2.100 64.278 62.300 -0.204 0.000 1.049 107 V CB -0.956 30.792 31.823 -0.125 0.000 0.662 107 V HN 0.381 nan 8.190 nan 0.000 0.455 108 S N -0.556 115.113 115.700 -0.050 0.000 2.368 108 S HA -0.183 4.287 4.470 0.000 0.000 0.225 108 S C 2.087 176.671 174.600 -0.026 0.000 1.030 108 S CA 1.382 59.568 58.200 -0.023 0.000 0.999 108 S CB -0.293 62.908 63.200 0.001 0.000 0.844 108 S HN 0.545 nan 8.310 nan 0.000 0.459 109 R N 0.641 121.127 120.500 -0.023 0.000 2.096 109 R HA 0.025 4.365 4.340 0.000 0.000 0.235 109 R C 2.189 178.451 176.300 -0.063 0.000 1.127 109 R CA 0.958 57.048 56.100 -0.016 0.000 0.968 109 R CB -0.504 29.828 30.300 0.053 0.000 0.861 109 R HN 0.379 nan 8.270 nan 0.000 0.440 110 L N 0.445 121.592 121.223 -0.127 0.000 2.056 110 L HA -0.157 4.183 4.340 0.000 0.000 0.207 110 L C 1.746 178.654 176.870 0.063 0.000 1.078 110 L CA 1.433 56.223 54.840 -0.083 0.000 0.749 110 L CB -0.533 41.442 42.059 -0.141 0.000 0.901 110 L HN 0.276 nan 8.230 nan 0.000 0.433 111 N N 0.043 118.761 118.700 0.030 0.000 2.104 111 N HA -0.185 4.555 4.740 0.000 0.000 0.190 111 N C 1.913 177.450 175.510 0.046 0.000 1.024 111 N CA 1.191 54.277 53.050 0.060 0.000 0.853 111 N CB -0.163 38.333 38.487 0.015 0.000 1.008 111 N HN 0.319 nan 8.380 nan 0.000 0.424 112 A N 0.989 123.810 122.820 0.002 0.000 1.930 112 A HA -0.064 4.256 4.320 0.000 0.000 0.217 112 A C 2.122 179.679 177.584 -0.046 0.000 1.175 112 A CA 0.883 52.910 52.037 -0.016 0.000 0.627 112 A CB -0.536 18.451 19.000 -0.021 0.000 0.815 112 A HN 0.190 nan 8.150 nan 0.000 0.443 113 I N -1.867 118.644 120.570 -0.098 0.000 2.179 113 I HA -0.281 3.889 4.170 0.000 0.000 0.242 113 I C 2.325 178.279 176.117 -0.272 0.000 1.088 113 I CA 1.527 62.699 61.300 -0.214 0.000 1.357 113 I CB -0.427 37.378 38.000 -0.325 0.000 1.051 113 I HN 0.388 nan 8.210 nan 0.000 0.409 114 Y N 0.515 120.785 120.300 -0.051 0.000 2.293 114 Y HA -0.233 4.317 4.550 0.000 0.000 0.291 114 Y C 2.704 178.576 175.900 -0.047 0.000 1.137 114 Y CA 1.259 59.329 58.100 -0.050 0.000 1.202 114 Y CB -0.502 37.925 38.460 -0.054 0.000 0.990 114 Y HN 0.233 nan 8.280 nan 0.000 0.537 115 Q N 0.446 120.289 119.800 0.072 0.000 2.046 115 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 115 Q C 2.260 178.257 176.000 -0.005 0.000 0.975 115 Q CA 1.547 57.367 55.803 0.029 0.000 0.836 115 Q CB -0.297 28.449 28.738 0.013 0.000 0.896 115 Q HN 0.530 nan 8.270 nan 0.000 0.428 116 N N -0.045 118.637 118.700 -0.030 0.000 2.149 116 N HA -0.194 4.546 4.740 0.000 0.000 0.188 116 N C 1.274 176.748 175.510 -0.060 0.000 1.019 116 N CA 1.435 54.456 53.050 -0.049 0.000 0.857 116 N CB -0.143 38.306 38.487 -0.064 0.000 0.997 116 N HN 0.372 nan 8.380 nan 0.000 0.426 117 N N 0.403 119.064 118.700 -0.066 0.000 2.104 117 N HA -0.109 4.631 4.740 0.000 0.000 0.190 117 N C 1.898 177.382 175.510 -0.044 0.000 1.024 117 N CA 0.754 53.768 53.050 -0.060 0.000 0.853 117 N CB 0.020 38.482 38.487 -0.042 0.000 1.008 117 N HN 0.235 nan 8.380 nan 0.000 0.424 118 L N 0.548 121.761 121.223 -0.018 0.000 2.027 118 L HA -0.149 4.191 4.340 0.000 0.000 0.206 118 L C 2.839 179.677 176.870 -0.054 0.000 1.074 118 L CA 1.437 56.261 54.840 -0.027 0.000 0.745 118 L CB -1.148 40.904 42.059 -0.012 0.000 0.898 118 L HN 0.432 nan 8.230 nan 0.000 0.433 119 T N -2.497 112.027 114.554 -0.049 0.000 2.708 119 T HA -0.227 4.123 4.350 0.000 0.000 0.266 119 T C 1.821 176.445 174.700 -0.128 0.000 1.037 119 T CA 1.077 63.147 62.100 -0.050 0.000 1.146 119 T CB -0.289 68.564 68.868 -0.024 0.000 0.865 119 T HN 0.236 nan 8.240 nan 0.000 0.435 120 K N 1.163 121.469 120.400 -0.157 0.000 2.209 120 K HA 0.036 4.356 4.320 0.000 0.000 0.204 120 K C 2.401 178.697 176.600 -0.506 0.000 1.048 120 K CA 1.394 57.529 56.287 -0.254 0.000 0.940 120 K CB -0.150 32.258 32.500 -0.154 0.000 0.729 120 K HN 0.339 nan 8.250 nan 0.000 0.451 121 S N -0.247 115.240 115.700 -0.356 0.000 2.593 121 S HA 0.016 4.486 4.470 0.000 0.000 0.217 121 S C -0.491 173.924 174.600 -0.308 0.000 0.966 121 S CA 0.014 58.020 58.200 -0.323 0.000 0.914 121 S CB -0.205 62.918 63.200 -0.129 0.000 0.776 121 S HN 0.412 nan 8.310 nan 0.000 0.523 122 H N -0.489 118.579 119.070 -0.002 0.000 2.886 122 H HA -0.109 4.447 4.556 0.000 0.000 0.294 122 H C -0.582 174.751 175.328 0.009 0.000 1.246 122 H CA 0.263 56.315 56.048 0.006 0.000 1.142 122 H CB -2.214 27.553 29.762 0.009 0.000 1.358 122 H HN 0.368 nan 8.280 nan 0.000 0.406 123 I N 1.112 121.706 120.570 0.039 0.000 2.331 123 I HA 0.128 4.298 4.170 0.000 0.000 0.292 123 I C 0.814 176.932 176.117 0.001 0.000 0.998 123 I CA -0.312 60.995 61.300 0.012 0.000 1.267 123 I CB 1.385 39.369 38.000 -0.027 0.000 1.386 123 I HN 0.261 nan 8.210 nan 0.000 0.476 124 E N 6.668 126.862 120.200 -0.010 0.000 2.338 124 E HA 0.354 4.704 4.350 0.000 0.000 0.272 124 E C -0.987 175.552 176.600 -0.102 0.000 1.029 124 E CA -0.301 56.087 56.400 -0.020 0.000 0.872 124 E CB 0.811 30.533 29.700 0.037 0.000 1.015 124 E HN 0.419 nan 8.360 nan 0.000 0.417 125 I N 6.240 126.765 120.570 -0.074 0.000 2.328 125 I HA 0.258 4.428 4.170 0.000 0.000 0.287 125 I C -0.410 175.638 176.117 -0.115 0.000 1.012 125 I CA -0.555 60.684 61.300 -0.102 0.000 1.195 125 I CB 0.963 38.925 38.000 -0.062 0.000 1.350 125 I HN 0.457 nan 8.210 nan 0.000 0.464 126 I N 6.432 126.888 120.570 -0.190 0.000 2.291 126 I HA 0.289 4.459 4.170 0.000 0.000 0.290 126 I C 0.159 176.174 176.117 -0.170 0.000 1.050 126 I CA -0.577 60.596 61.300 -0.213 0.000 1.245 126 I CB 0.596 38.335 38.000 -0.436 0.000 1.405 126 I HN 0.445 nan 8.210 nan 0.000 0.478 127 R N 4.742 125.178 120.500 -0.106 0.000 2.216 127 R HA 0.692 5.032 4.340 0.000 0.000 0.332 127 R C 0.167 176.416 176.300 -0.086 0.000 1.056 127 R CA -0.012 56.033 56.100 -0.091 0.000 0.901 127 R CB 0.967 31.230 30.300 -0.062 0.000 1.039 127 R HN 0.897 nan 8.270 nan 0.000 0.456 128 G N 0.883 109.621 108.800 -0.104 0.000 2.337 128 G HA2 0.006 3.966 3.960 0.000 0.000 0.298 128 G HA3 0.006 3.966 3.960 0.000 0.000 0.298 128 G C -1.943 172.918 174.900 -0.065 0.000 1.335 128 G CA -1.049 44.009 45.100 -0.071 0.000 0.875 128 G HN 0.656 nan 8.290 nan 0.000 0.579 129 H N 0.204 119.213 119.070 -0.102 0.000 2.604 129 H HA 0.750 5.306 4.556 0.000 0.000 0.306 129 H C 0.473 175.752 175.328 -0.081 0.000 1.075 129 H CA 0.485 56.483 56.048 -0.084 0.000 1.357 129 H CB 1.085 30.814 29.762 -0.054 0.000 1.426 129 H HN 0.848 nan 8.280 nan 0.000 0.470 130 A N 3.964 126.426 122.820 -0.596 0.000 2.302 130 A HA 0.767 5.087 4.320 0.000 0.000 0.285 130 A C -0.638 176.605 177.584 -0.568 0.000 1.105 130 A CA 0.008 51.761 52.037 -0.474 0.000 0.816 130 A CB 0.300 19.046 19.000 -0.424 0.000 1.067 130 A HN 1.008 nan 8.150 nan 0.000 0.489 131 A N 0.846 123.483 122.820 -0.305 0.000 2.540 131 A HA 0.636 4.956 4.320 0.000 0.000 0.297 131 A C -0.906 176.588 177.584 -0.149 0.000 1.056 131 A CA -0.607 51.346 52.037 -0.140 0.000 0.700 131 A CB 0.426 19.480 19.000 0.090 0.000 1.280 131 A HN 0.644 nan 8.150 nan 0.000 0.398 132 F N 1.446 121.406 119.950 0.016 0.000 2.450 132 F HA 0.469 4.997 4.527 0.000 0.000 0.339 132 F C 1.682 177.501 175.800 0.032 0.000 1.146 132 F CA 1.175 59.188 58.000 0.022 0.000 1.267 132 F CB 1.268 40.276 39.000 0.014 0.000 1.178 132 F HN 0.679 nan 8.300 nan 0.000 0.585 133 T N -2.664 112.037 114.554 0.246 0.000 2.937 133 T HA 0.332 4.682 4.350 0.000 0.000 0.283 133 T C 0.599 175.374 174.700 0.124 0.000 1.012 133 T CA -0.374 61.813 62.100 0.144 0.000 0.997 133 T CB 1.273 70.201 68.868 0.101 0.000 1.136 133 T HN 0.481 nan 8.240 nan 0.000 0.551 134 S N -0.828 114.920 115.700 0.079 0.000 2.650 134 S HA 0.118 4.588 4.470 0.000 0.000 0.219 134 S C 0.024 174.650 174.600 0.044 0.000 0.960 134 S CA -0.527 57.705 58.200 0.053 0.000 0.925 134 S CB -0.588 62.636 63.200 0.039 0.000 0.775 134 S HN 0.670 nan 8.310 nan 0.000 0.525 135 D N 3.358 123.792 120.400 0.056 0.000 2.414 135 D HA 0.168 4.808 4.640 0.000 0.000 0.242 135 D C -1.433 174.890 176.300 0.038 0.000 1.129 135 D CA -1.585 52.442 54.000 0.045 0.000 0.885 135 D CB 0.748 41.580 40.800 0.053 0.000 1.198 135 D HN 0.047 nan 8.370 nan 0.000 0.437 136 P HA -0.142 nan 4.420 nan 0.000 0.212 136 P C 0.003 177.313 177.300 0.016 0.000 1.178 136 P CA 1.542 64.651 63.100 0.014 0.000 0.915 136 P CB 0.132 31.839 31.700 0.011 0.000 0.788 137 K N 0.047 120.462 120.400 0.025 0.000 2.298 137 K HA 0.302 4.622 4.320 0.000 0.000 0.280 137 K C -2.560 174.074 176.600 0.057 0.000 1.032 137 K CA -1.994 54.311 56.287 0.030 0.000 0.958 137 K CB -0.194 32.324 32.500 0.030 0.000 0.978 137 K HN -0.110 nan 8.250 nan 0.000 0.472 138 P HA -0.015 nan 4.420 nan 0.000 0.258 138 P C -1.226 176.187 177.300 0.188 0.000 1.187 138 P CA 0.344 63.520 63.100 0.128 0.000 0.767 138 P CB 0.618 32.381 31.700 0.105 0.000 0.770 139 T N 4.073 118.767 114.554 0.232 0.000 2.909 139 T HA 0.658 5.008 4.350 0.000 0.000 0.299 139 T C 0.017 174.819 174.700 0.170 0.000 1.073 139 T CA -0.549 61.658 62.100 0.179 0.000 0.999 139 T CB 0.931 69.869 68.868 0.117 0.000 1.098 139 T HN 0.253 nan 8.240 nan 0.000 0.477 140 I N -0.838 119.773 120.570 0.068 0.000 2.910 140 I HA 0.867 5.037 4.170 0.000 0.000 0.310 140 I C -0.703 175.451 176.117 0.061 0.000 1.043 140 I CA -0.960 60.303 61.300 -0.061 0.000 1.053 140 I CB 2.369 40.201 38.000 -0.281 0.000 1.242 140 I HN 0.566 nan 8.210 nan 0.000 0.452 141 E N 2.711 122.932 120.200 0.034 0.000 2.256 141 E HA 0.610 4.960 4.350 0.000 0.000 0.268 141 E C -1.932 174.724 176.600 0.092 0.000 0.877 141 E CA -0.775 55.685 56.400 0.100 0.000 0.757 141 E CB 2.568 32.308 29.700 0.066 0.000 1.183 141 E HN 0.594 nan 8.360 nan 0.000 0.418 142 V N 3.424 123.449 119.914 0.186 0.000 2.380 142 V HA 0.201 4.321 4.120 0.000 0.000 0.286 142 V C -0.109 176.069 176.094 0.139 0.000 1.015 142 V CA -0.705 61.661 62.300 0.111 0.000 0.834 142 V CB 1.258 33.087 31.823 0.010 0.000 1.009 142 V HN 0.897 nan 8.190 nan 0.000 0.428 143 S N 3.835 119.588 115.700 0.088 0.000 3.706 143 S HA -0.180 4.290 4.470 0.000 0.000 0.363 143 S C 1.478 176.117 174.600 0.065 0.000 0.999 143 S CA 1.459 59.700 58.200 0.068 0.000 1.143 143 S CB -1.282 61.952 63.200 0.057 0.000 0.902 143 S HN 2.222 nan 8.310 nan 0.000 0.476 144 G N -0.271 108.565 108.800 0.060 0.000 2.253 144 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 144 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 144 G C -0.077 174.835 174.900 0.020 0.000 0.998 144 G CA 0.652 45.774 45.100 0.037 0.000 0.621 144 G HN 0.627 nan 8.290 nan 0.000 0.524 145 K N 0.893 121.317 120.400 0.040 0.000 2.130 145 K HA 0.521 4.841 4.320 0.000 0.000 0.268 145 K C 0.011 176.537 176.600 -0.123 0.000 0.983 145 K CA -0.491 55.754 56.287 -0.070 0.000 0.893 145 K CB 1.647 34.095 32.500 -0.087 0.000 1.066 145 K HN 0.213 nan 8.250 nan 0.000 0.450 146 K N 2.102 122.335 120.400 -0.279 0.000 2.123 146 K HA 0.403 4.723 4.320 0.000 0.000 0.259 146 K C -0.972 175.361 176.600 -0.445 0.000 0.960 146 K CA -0.626 55.548 56.287 -0.188 0.000 0.872 146 K CB 0.983 33.435 32.500 -0.080 0.000 1.079 146 K HN 0.393 nan 8.250 nan 0.000 0.440 147 Y N -0.556 119.772 120.300 0.047 0.000 2.524 147 Y HA 0.407 4.957 4.550 -0.000 0.000 0.347 147 Y C 0.207 176.163 175.900 0.093 0.000 1.005 147 Y CA -0.778 57.381 58.100 0.098 0.000 1.025 147 Y CB 2.641 41.164 38.460 0.105 0.000 1.275 147 Y HN 0.538 nan 8.280 nan 0.000 0.460 148 T N 0.800 115.522 114.554 0.279 0.000 2.816 148 T HA 0.924 5.274 4.350 0.000 0.000 0.299 148 T C -1.835 173.010 174.700 0.243 0.000 1.230 148 T CA -0.324 61.900 62.100 0.207 0.000 1.007 148 T CB 1.409 70.355 68.868 0.131 0.000 1.289 148 T HN 1.095 nan 8.240 nan 0.000 0.508 149 A N 2.437 125.381 122.820 0.206 0.000 2.594 149 A HA 0.722 5.042 4.320 0.000 0.000 0.296 149 A C -2.496 175.182 177.584 0.157 0.000 1.056 149 A CA -1.014 51.161 52.037 0.231 0.000 0.693 149 A CB 1.079 20.267 19.000 0.313 0.000 1.278 149 A HN 0.556 nan 8.150 nan 0.000 0.408 150 P HA -0.029 nan 4.420 nan 0.000 0.226 150 P C -0.149 176.981 177.300 -0.283 0.000 1.153 150 P CA 1.268 64.295 63.100 -0.121 0.000 0.777 150 P CB 0.001 31.585 31.700 -0.193 0.000 0.794 151 H N -0.191 119.106 119.070 0.379 0.000 2.744 151 H HA 0.464 5.020 4.556 0.000 0.000 0.339 151 H C -0.167 175.495 175.328 0.557 0.000 1.004 151 H CA -0.656 55.734 56.048 0.570 0.000 1.257 151 H CB 1.716 31.836 29.762 0.598 0.000 1.552 151 H HN 0.003 nan 8.280 nan 0.000 0.522 152 I N 4.134 125.032 120.570 0.546 0.000 2.466 152 I HA 0.130 4.300 4.170 0.000 0.000 0.289 152 I C -0.690 175.634 176.117 0.344 0.000 1.026 152 I CA -0.856 60.634 61.300 0.317 0.000 1.078 152 I CB 2.462 40.610 38.000 0.246 0.000 1.249 152 I HN 0.194 nan 8.210 nan 0.000 0.429 153 L N 8.217 129.533 121.223 0.154 0.000 2.296 153 L HA 0.590 4.930 4.340 0.000 0.000 0.286 153 L C -0.769 176.150 176.870 0.082 0.000 1.023 153 L CA -0.046 54.900 54.840 0.176 0.000 0.812 153 L CB 1.171 43.264 42.059 0.058 0.000 1.223 153 L HN 0.394 nan 8.230 nan 0.000 0.421 154 I N 5.848 126.500 120.570 0.138 0.000 2.304 154 I HA 0.502 4.672 4.170 0.000 0.000 0.291 154 I C 0.354 176.518 176.117 0.078 0.000 1.018 154 I CA -0.152 61.208 61.300 0.101 0.000 1.260 154 I CB 1.392 39.486 38.000 0.156 0.000 1.390 154 I HN 0.817 nan 8.210 nan 0.000 0.475 155 A N 3.595 126.434 122.820 0.033 0.000 3.176 155 A HA 0.250 4.570 4.320 0.000 0.000 0.265 155 A C 0.958 178.552 177.584 0.017 0.000 0.936 155 A CA -0.351 51.706 52.037 0.033 0.000 1.033 155 A CB -0.365 18.643 19.000 0.015 0.000 1.158 155 A HN 0.738 nan 8.150 nan 0.000 0.485 156 T N -2.986 111.585 114.554 0.028 0.000 3.148 156 T HA 0.411 4.761 4.350 0.000 0.000 0.253 156 T C 1.400 176.124 174.700 0.039 0.000 1.134 156 T CA 1.039 63.154 62.100 0.025 0.000 1.051 156 T CB -0.308 68.576 68.868 0.027 0.000 0.959 156 T HN 1.997 nan 8.240 nan 0.000 0.525 157 G N 0.497 109.326 108.800 0.050 0.000 2.552 157 G HA2 0.215 4.176 3.960 0.000 0.000 0.265 157 G HA3 0.215 4.176 3.960 0.000 0.000 0.265 157 G C 0.099 175.038 174.900 0.065 0.000 1.234 157 G CA -0.272 44.862 45.100 0.056 0.000 0.944 157 G HN 1.272 nan 8.290 nan 0.000 0.568 158 G N -2.519 106.317 108.800 0.059 0.000 2.975 158 G HA2 0.822 4.782 3.960 0.000 0.000 0.291 158 G HA3 0.822 4.782 3.960 0.000 0.000 0.291 158 G C -0.774 174.149 174.900 0.039 0.000 1.334 158 G CA -0.212 44.922 45.100 0.056 0.000 0.843 158 G HN 0.957 nan 8.290 nan 0.000 0.548 159 M N -0.050 119.571 119.600 0.034 0.000 2.618 159 M HA 0.383 4.863 4.480 0.000 0.000 0.281 159 M C -2.843 173.475 176.300 0.029 0.000 1.267 159 M CA -1.517 53.797 55.300 0.024 0.000 0.845 159 M CB 3.185 35.790 32.600 0.008 0.000 1.732 159 M HN 0.159 nan 8.290 nan 0.000 0.461 160 P HA 0.108 nan 4.420 nan 0.000 0.271 160 P C -1.025 176.281 177.300 0.009 0.000 1.216 160 P CA -0.182 62.937 63.100 0.031 0.000 0.776 160 P CB 0.822 32.551 31.700 0.048 0.000 0.881 161 S N 1.753 117.455 115.700 0.002 0.000 2.554 161 S HA 0.595 5.065 4.470 0.000 0.000 0.278 161 S C -0.300 174.246 174.600 -0.089 0.000 1.242 161 S CA -0.232 57.947 58.200 -0.035 0.000 1.051 161 S CB -0.217 62.971 63.200 -0.020 0.000 0.986 161 S HN 0.529 nan 8.310 nan 0.000 0.502 162 T N 2.597 117.044 114.554 -0.178 0.000 2.907 162 T HA 0.705 5.055 4.350 0.000 0.000 0.292 162 T C -3.097 171.336 174.700 -0.444 0.000 1.043 162 T CA -1.826 60.051 62.100 -0.371 0.000 1.003 162 T CB 0.991 69.672 68.868 -0.312 0.000 1.084 162 T HN 0.404 nan 8.240 nan 0.000 0.483 163 P HA 0.278 nan 4.420 nan 0.000 0.274 163 P C -0.263 176.846 177.300 -0.318 0.000 1.231 163 P CA -0.483 62.326 63.100 -0.484 0.000 0.790 163 P CB 0.291 31.550 31.700 -0.734 0.000 0.951 164 H N 0.963 119.913 119.070 -0.201 0.000 2.562 164 H HA 0.038 4.594 4.556 0.000 0.000 0.352 164 H C 0.868 176.137 175.328 -0.098 0.000 1.125 164 H CA 0.054 56.028 56.048 -0.124 0.000 1.379 164 H CB 1.269 30.979 29.762 -0.087 0.000 1.464 164 H HN 0.540 nan 8.280 nan 0.000 0.563 165 E N 1.193 121.406 120.200 0.021 0.000 2.333 165 E HA -0.150 4.200 4.350 0.000 0.000 0.198 165 E C 1.863 178.487 176.600 0.040 0.000 1.007 165 E CA 1.179 57.592 56.400 0.021 0.000 0.845 165 E CB 0.223 29.932 29.700 0.016 0.000 0.766 165 E HN 0.618 nan 8.360 nan 0.000 0.507 166 S N -0.031 115.708 115.700 0.064 0.000 2.383 166 S HA -0.287 4.183 4.470 0.000 0.000 0.227 166 S C 2.032 176.643 174.600 0.020 0.000 1.026 166 S CA 1.256 59.477 58.200 0.035 0.000 0.981 166 S CB -0.388 62.823 63.200 0.020 0.000 0.818 166 S HN 0.514 nan 8.310 nan 0.000 0.472 167 Q N 0.575 120.387 119.800 0.020 0.000 2.297 167 Q HA 0.336 4.676 4.340 0.000 0.000 0.203 167 Q C 0.480 176.489 176.000 0.015 0.000 0.931 167 Q CA 0.424 56.231 55.803 0.007 0.000 0.885 167 Q CB -0.049 28.684 28.738 -0.008 0.000 0.991 167 Q HN 0.579 nan 8.270 nan 0.000 0.498 168 I N 2.579 123.157 120.570 0.013 0.000 2.537 168 I HA 0.404 4.574 4.170 0.000 0.000 0.276 168 I C -2.504 173.647 176.117 0.056 0.000 1.063 168 I CA -2.668 58.657 61.300 0.042 0.000 1.144 168 I CB 1.707 39.734 38.000 0.045 0.000 1.252 168 I HN -0.083 nan 8.210 nan 0.000 0.480 169 P HA 0.012 nan 4.420 nan 0.000 0.261 169 P C 0.979 178.325 177.300 0.076 0.000 1.183 169 P CA 0.925 64.057 63.100 0.053 0.000 0.761 169 P CB 0.550 32.276 31.700 0.043 0.000 0.785 170 G N 3.120 111.962 108.800 0.070 0.000 2.159 170 G HA2 -0.326 3.634 3.960 0.000 0.000 0.256 170 G HA3 -0.326 3.634 3.960 0.000 0.000 0.256 170 G C 1.183 176.172 174.900 0.149 0.000 0.977 170 G CA 0.351 45.503 45.100 0.087 0.000 0.652 170 G HN 0.652 nan 8.290 nan 0.000 0.531 171 A N 0.753 123.668 122.820 0.159 0.000 1.986 171 A HA 0.109 4.429 4.320 0.000 0.000 0.220 171 A C 2.636 180.390 177.584 0.282 0.000 1.171 171 A CA 2.682 54.877 52.037 0.264 0.000 0.640 171 A CB -0.748 18.230 19.000 -0.038 0.000 0.811 171 A HN 1.837 nan 8.150 nan 0.000 0.451 172 S N -0.524 115.249 115.700 0.122 0.000 2.595 172 S HA 0.067 4.537 4.470 0.000 0.000 0.235 172 S C 1.421 176.093 174.600 0.120 0.000 0.974 172 S CA 0.991 59.248 58.200 0.095 0.000 0.942 172 S CB -0.554 62.663 63.200 0.028 0.000 0.766 172 S HN 0.474 nan 8.310 nan 0.000 0.536 173 L N 0.869 122.177 121.223 0.141 0.000 2.418 173 L HA 0.282 4.622 4.340 0.000 0.000 0.218 173 L C 1.619 178.537 176.870 0.080 0.000 1.125 173 L CA 0.174 55.066 54.840 0.087 0.000 0.835 173 L CB -0.592 41.502 42.059 0.060 0.000 0.953 173 L HN 0.459 nan 8.230 nan 0.000 0.454 174 G N 0.378 109.281 108.800 0.171 0.000 2.477 174 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 174 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 174 G C -0.470 174.517 174.900 0.144 0.000 1.175 174 G CA -0.487 44.637 45.100 0.039 0.000 0.907 174 G HN 0.113 nan 8.290 nan 0.000 0.509 175 I N -1.912 118.693 120.570 0.058 0.000 3.023 175 I HA 0.841 5.012 4.170 0.000 0.000 0.312 175 I C 0.397 176.601 176.117 0.144 0.000 1.056 175 I CA -0.946 60.418 61.300 0.107 0.000 1.033 175 I CB 2.377 40.410 38.000 0.056 0.000 1.233 175 I HN 0.621 nan 8.210 nan 0.000 0.462 176 T N -1.051 113.586 114.554 0.139 0.000 2.844 176 T HA 0.310 4.660 4.350 0.000 0.000 0.274 176 T C 1.133 175.886 174.700 0.088 0.000 0.991 176 T CA 0.021 62.198 62.100 0.128 0.000 0.983 176 T CB 1.057 69.995 68.868 0.117 0.000 1.310 176 T HN 0.805 nan 8.240 nan 0.000 0.596 177 S N 0.093 115.825 115.700 0.055 0.000 2.400 177 S HA -0.154 4.316 4.470 0.000 0.000 0.232 177 S C 1.316 175.999 174.600 0.139 0.000 1.025 177 S CA 1.370 59.580 58.200 0.017 0.000 0.993 177 S CB -0.904 62.299 63.200 0.006 0.000 0.808 177 S HN 0.713 nan 8.310 nan 0.000 0.478 178 D N 2.302 122.809 120.400 0.179 0.000 2.097 178 D HA 0.021 4.661 4.640 0.000 0.000 0.195 178 D C 2.233 178.659 176.300 0.210 0.000 0.989 178 D CA 1.477 55.617 54.000 0.233 0.000 0.827 178 D CB -1.081 39.804 40.800 0.141 0.000 0.966 178 D HN 0.540 nan 8.370 nan 0.000 0.456 179 G N -0.193 108.693 108.800 0.143 0.000 2.448 179 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 179 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 179 G C 1.469 176.431 174.900 0.104 0.000 1.127 179 G CA 0.246 45.412 45.100 0.111 0.000 0.766 179 G HN 0.264 nan 8.290 nan 0.000 0.552 180 F N 0.887 120.783 119.950 -0.090 0.000 2.161 180 F HA 0.025 4.552 4.527 0.000 0.000 0.300 180 F C 1.752 177.454 175.800 -0.163 0.000 1.089 180 F CA 0.963 58.846 58.000 -0.194 0.000 1.282 180 F CB -0.079 38.672 39.000 -0.414 0.000 1.010 180 F HN 0.102 nan 8.300 nan 0.000 0.485 181 F N 0.373 120.462 119.950 0.232 0.000 2.802 181 F HA 0.060 4.587 4.527 0.000 0.000 0.300 181 F C 1.974 177.817 175.800 0.072 0.000 1.168 181 F CA 0.553 58.629 58.000 0.127 0.000 1.433 181 F CB -0.647 38.460 39.000 0.177 0.000 1.115 181 F HN 0.149 nan 8.300 nan 0.000 0.582 182 Q N -0.471 119.432 119.800 0.171 0.000 2.317 182 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 182 Q C 0.515 176.566 176.000 0.084 0.000 0.873 182 Q CA -0.083 55.795 55.803 0.124 0.000 0.936 182 Q CB 0.628 29.422 28.738 0.094 0.000 1.105 182 Q HN 0.296 nan 8.270 nan 0.000 0.520 183 L N 1.933 123.178 121.223 0.038 0.000 2.540 183 L HA -0.072 4.268 4.340 0.000 0.000 0.276 183 L C 1.024 177.962 176.870 0.113 0.000 1.212 183 L CA 0.700 55.516 54.840 -0.039 0.000 0.893 183 L CB 0.304 42.215 42.059 -0.246 0.000 1.138 183 L HN 0.190 nan 8.230 nan 0.000 0.491 184 E N 1.652 121.839 120.200 -0.021 0.000 2.476 184 E HA 0.091 4.441 4.350 0.000 0.000 0.199 184 E C -0.367 176.183 176.600 -0.083 0.000 1.021 184 E CA 0.089 56.531 56.400 0.069 0.000 0.907 184 E CB 0.671 30.392 29.700 0.035 0.000 0.974 184 E HN 0.564 nan 8.360 nan 0.000 0.489 185 E N 0.584 120.488 120.200 -0.494 0.000 2.408 185 E HA 0.238 4.588 4.350 0.000 0.000 0.275 185 E C -1.062 174.854 176.600 -1.141 0.000 0.935 185 E CA -1.000 55.038 56.400 -0.604 0.000 0.775 185 E CB 2.095 31.608 29.700 -0.312 0.000 1.277 185 E HN -0.073 nan 8.360 nan 0.000 0.455 186 L N 2.673 123.385 121.223 -0.851 0.000 2.360 186 L HA 0.298 4.638 4.340 0.000 0.000 0.276 186 L C -2.392 174.223 176.870 -0.425 0.000 1.121 186 L CA -1.070 53.326 54.840 -0.741 0.000 0.845 186 L CB 0.208 42.210 42.059 -0.095 0.000 1.143 186 L HN 0.206 nan 8.230 nan 0.000 0.452 187 P HA 0.216 nan 4.420 nan 0.000 0.271 187 P C 0.554 177.777 177.300 -0.127 0.000 1.220 187 P CA -0.168 62.799 63.100 -0.222 0.000 0.768 187 P CB 1.128 32.715 31.700 -0.189 0.000 0.848 188 G N 2.486 111.229 108.800 -0.095 0.000 2.408 188 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 188 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 188 G C 0.559 175.434 174.900 -0.042 0.000 1.150 188 G CA 0.553 45.620 45.100 -0.055 0.000 0.776 188 G HN 0.446 nan 8.290 nan 0.000 0.542 189 R N 0.243 120.712 120.500 -0.053 0.000 2.532 189 R HA 0.525 4.865 4.340 0.000 0.000 0.297 189 R C -1.213 175.053 176.300 -0.057 0.000 0.984 189 R CA -0.343 55.730 56.100 -0.046 0.000 0.884 189 R CB 1.592 31.866 30.300 -0.044 0.000 1.182 189 R HN 0.132 nan 8.270 nan 0.000 0.442 190 S N 1.586 117.257 115.700 -0.049 0.000 2.549 190 S HA 0.742 5.213 4.470 0.000 0.000 0.280 190 S C -1.166 173.394 174.600 -0.067 0.000 1.109 190 S CA -0.863 57.302 58.200 -0.059 0.000 0.905 190 S CB 2.098 65.276 63.200 -0.037 0.000 1.081 190 S HN 0.243 nan 8.310 nan 0.000 0.477 191 V N 2.422 122.275 119.914 -0.101 0.000 2.483 191 V HA 0.489 4.609 4.120 0.000 0.000 0.297 191 V C -1.158 174.842 176.094 -0.157 0.000 1.027 191 V CA -0.529 61.699 62.300 -0.120 0.000 0.855 191 V CB 1.260 32.998 31.823 -0.142 0.000 0.995 191 V HN 0.863 nan 8.190 nan 0.000 0.424 192 I N 5.198 125.695 120.570 -0.122 0.000 2.377 192 I HA 0.487 4.657 4.170 0.000 0.000 0.293 192 I C -0.134 175.913 176.117 -0.117 0.000 0.987 192 I CA -0.322 60.903 61.300 -0.125 0.000 1.185 192 I CB 1.961 39.910 38.000 -0.085 0.000 1.341 192 I HN 0.290 nan 8.210 nan 0.000 0.455 193 V N 5.428 125.271 119.914 -0.118 0.000 2.357 193 V HA 0.963 5.083 4.120 0.000 0.000 0.284 193 V C 0.322 176.450 176.094 0.055 0.000 1.018 193 V CA -0.316 61.966 62.300 -0.030 0.000 0.841 193 V CB 0.703 32.510 31.823 -0.026 0.000 0.991 193 V HN 1.030 nan 8.190 nan 0.000 0.437 194 G N 3.579 112.402 108.800 0.037 0.000 2.333 194 G HA2 0.519 4.479 3.960 0.000 0.000 0.330 194 G HA3 0.519 4.479 3.960 0.000 0.000 0.330 194 G C -0.347 174.555 174.900 0.003 0.000 1.465 194 G CA 0.079 45.202 45.100 0.038 0.000 0.996 194 G HN 1.176 nan 8.290 nan 0.000 0.655 195 A N -0.496 122.327 122.820 0.006 0.000 2.585 195 A HA 0.772 5.092 4.320 0.000 0.000 0.266 195 A C 1.182 178.754 177.584 -0.021 0.000 1.178 195 A CA 1.324 53.353 52.037 -0.014 0.000 0.966 195 A CB 0.054 19.052 19.000 -0.003 0.000 1.170 195 A HN 2.070 nan 8.150 nan 0.000 0.558 196 G N -1.368 107.427 108.800 -0.008 0.000 2.543 196 G HA2 0.340 4.300 3.960 0.000 0.000 0.290 196 G HA3 0.340 4.300 3.960 0.000 0.000 0.290 196 G C 0.703 175.598 174.900 -0.008 0.000 1.310 196 G CA 0.120 45.233 45.100 0.022 0.000 1.025 196 G HN 0.608 nan 8.290 nan 0.000 0.502 197 Y N -0.967 119.319 120.300 -0.024 0.000 2.207 197 Y HA -0.087 4.463 4.550 0.000 0.000 0.287 197 Y C 2.295 178.183 175.900 -0.020 0.000 1.156 197 Y CA 1.479 59.553 58.100 -0.042 0.000 1.182 197 Y CB -0.426 38.043 38.460 0.016 0.000 0.979 197 Y HN 0.223 nan 8.280 nan 0.000 0.521 198 I N 1.060 121.164 120.570 -0.776 0.000 2.226 198 I HA -0.280 3.890 4.170 0.000 0.000 0.245 198 I C 2.864 178.821 176.117 -0.267 0.000 1.100 198 I CA 1.262 62.219 61.300 -0.572 0.000 1.374 198 I CB -0.750 36.919 38.000 -0.552 0.000 1.057 198 I HN 0.450 nan 8.210 nan 0.000 0.413 199 A N 0.523 123.226 122.820 -0.195 0.000 1.865 199 A HA -0.173 4.147 4.320 0.000 0.000 0.217 199 A C 2.434 179.964 177.584 -0.089 0.000 1.191 199 A CA 1.934 53.899 52.037 -0.121 0.000 0.623 199 A CB -1.069 17.885 19.000 -0.076 0.000 0.826 199 A HN 0.230 nan 8.150 nan 0.000 0.444 200 V N 0.084 119.958 119.914 -0.067 0.000 2.332 200 V HA -0.297 3.823 4.120 0.000 0.000 0.248 200 V C 2.455 178.555 176.094 0.009 0.000 1.055 200 V CA 2.407 64.690 62.300 -0.028 0.000 1.038 200 V CB -0.878 30.923 31.823 -0.037 0.000 0.651 200 V HN 0.640 nan 8.190 nan 0.000 0.450 201 E N -0.620 119.582 120.200 0.005 0.000 2.051 201 E HA -0.207 4.144 4.350 0.000 0.000 0.192 201 E C 2.348 178.957 176.600 0.014 0.000 0.991 201 E CA 1.434 57.867 56.400 0.055 0.000 0.799 201 E CB -0.181 29.562 29.700 0.072 0.000 0.748 201 E HN 0.421 nan 8.360 nan 0.000 0.449 202 M N 0.309 119.831 119.600 -0.130 0.000 2.086 202 M HA -0.129 4.351 4.480 0.000 0.000 0.261 202 M C 2.548 178.808 176.300 -0.067 0.000 1.067 202 M CA 1.328 56.475 55.300 -0.255 0.000 1.116 202 M CB -1.078 31.282 32.600 -0.400 0.000 1.348 202 M HN 0.108 nan 8.290 nan 0.000 0.407 203 A N 0.595 123.396 122.820 -0.031 0.000 1.908 203 A HA -0.057 4.263 4.320 0.000 0.000 0.218 203 A C 2.467 180.095 177.584 0.074 0.000 1.181 203 A CA 2.133 54.179 52.037 0.016 0.000 0.627 203 A CB -1.509 17.492 19.000 0.001 0.000 0.818 203 A HN 0.541 nan 8.150 nan 0.000 0.445 204 G N -0.094 108.784 108.800 0.130 0.000 2.418 204 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 204 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 204 G C 1.533 176.567 174.900 0.223 0.000 1.158 204 G CA 1.159 46.410 45.100 0.252 0.000 0.771 204 G HN 0.488 nan 8.290 nan 0.000 0.545 205 I N 0.218 120.942 120.570 0.256 0.000 2.163 205 I HA -0.087 4.083 4.170 0.000 0.000 0.240 205 I C 2.736 178.959 176.117 0.176 0.000 1.081 205 I CA 0.585 62.025 61.300 0.233 0.000 1.353 205 I CB -0.245 37.937 38.000 0.304 0.000 1.054 205 I HN 0.103 nan 8.210 nan 0.000 0.407 206 L N -0.207 121.149 121.223 0.221 0.000 2.042 206 L HA -0.261 4.079 4.340 0.000 0.000 0.210 206 L C 2.752 179.689 176.870 0.111 0.000 1.076 206 L CA 1.549 56.520 54.840 0.218 0.000 0.749 206 L CB -0.555 41.623 42.059 0.198 0.000 0.893 206 L HN 0.256 nan 8.230 nan 0.000 0.432 207 S N -0.605 115.134 115.700 0.065 0.000 2.355 207 S HA -0.152 4.318 4.470 0.000 0.000 0.222 207 S C 2.123 176.720 174.600 -0.005 0.000 1.031 207 S CA 1.170 59.386 58.200 0.026 0.000 0.993 207 S CB -0.109 63.102 63.200 0.017 0.000 0.859 207 S HN 0.442 nan 8.310 nan 0.000 0.453 208 A N 1.178 123.959 122.820 -0.064 0.000 1.933 208 A HA 0.060 4.380 4.320 0.000 0.000 0.218 208 A C 2.021 179.531 177.584 -0.122 0.000 1.175 208 A CA 1.264 53.218 52.037 -0.140 0.000 0.628 208 A CB -0.653 18.140 19.000 -0.344 0.000 0.814 208 A HN 0.587 nan 8.150 nan 0.000 0.444 209 L N -1.814 119.348 121.223 -0.103 0.000 2.554 209 L HA 0.183 4.523 4.340 0.000 0.000 0.226 209 L C 1.701 178.586 176.870 0.026 0.000 1.137 209 L CA 0.622 55.372 54.840 -0.149 0.000 0.863 209 L CB -0.067 41.914 42.059 -0.129 0.000 0.985 209 L HN 0.611 nan 8.230 nan 0.000 0.451 210 G N -1.155 107.676 108.800 0.051 0.000 2.229 210 G HA2 -0.226 3.734 3.960 0.000 0.000 0.189 210 G HA3 -0.226 3.734 3.960 0.000 0.000 0.189 210 G C 0.340 175.277 174.900 0.062 0.000 1.000 210 G CA 0.074 45.219 45.100 0.077 0.000 0.663 210 G HN 0.196 nan 8.290 nan 0.000 0.493 211 S N 0.233 115.970 115.700 0.061 0.000 2.565 211 S HA 0.495 4.965 4.470 0.000 0.000 0.276 211 S C 0.520 175.130 174.600 0.018 0.000 1.326 211 S CA 0.023 58.242 58.200 0.031 0.000 1.045 211 S CB 0.941 64.161 63.200 0.033 0.000 0.918 211 S HN 0.536 nan 8.310 nan 0.000 0.505 212 K N 3.427 123.828 120.400 0.002 0.000 2.278 212 K HA 0.197 4.517 4.320 0.000 0.000 0.289 212 K C -0.678 175.916 176.600 -0.009 0.000 1.080 212 K CA 0.175 56.460 56.287 -0.004 0.000 0.934 212 K CB -0.212 32.281 32.500 -0.011 0.000 1.093 212 K HN 0.488 nan 8.250 nan 0.000 0.459 213 T N 2.783 117.335 114.554 -0.004 0.000 2.824 213 T HA 0.406 4.756 4.350 0.000 0.000 0.280 213 T C -0.775 173.916 174.700 -0.015 0.000 0.995 213 T CA -0.750 61.346 62.100 -0.007 0.000 1.009 213 T CB 1.470 70.342 68.868 0.008 0.000 0.955 213 T HN 0.440 nan 8.240 nan 0.000 0.452 214 S N 2.221 117.905 115.700 -0.027 0.000 2.521 214 S HA 0.633 5.103 4.470 0.000 0.000 0.295 214 S C -1.199 173.377 174.600 -0.040 0.000 1.098 214 S CA -0.718 57.463 58.200 -0.031 0.000 0.999 214 S CB 1.394 64.572 63.200 -0.037 0.000 1.034 214 S HN 0.562 nan 8.310 nan 0.000 0.483 215 L N 3.651 124.853 121.223 -0.034 0.000 2.319 215 L HA 0.601 4.941 4.340 0.000 0.000 0.281 215 L C -0.722 176.124 176.870 -0.039 0.000 1.005 215 L CA -0.314 54.502 54.840 -0.039 0.000 0.828 215 L CB 1.151 43.191 42.059 -0.031 0.000 1.227 215 L HN 0.784 nan 8.230 nan 0.000 0.415 216 M N 7.361 126.935 119.600 -0.044 0.000 2.061 216 M HA 0.496 4.976 4.480 0.000 0.000 0.346 216 M C -0.996 175.290 176.300 -0.024 0.000 1.112 216 M CA -0.521 54.759 55.300 -0.033 0.000 1.021 216 M CB 0.536 33.114 32.600 -0.036 0.000 1.530 216 M HN 0.688 nan 8.290 nan 0.000 0.437 217 I N 1.452 121.998 120.570 -0.040 0.000 2.646 217 I HA 0.492 4.662 4.170 0.000 0.000 0.299 217 I C 0.345 176.406 176.117 -0.093 0.000 1.036 217 I CA -0.973 60.299 61.300 -0.048 0.000 1.074 217 I CB 1.990 39.952 38.000 -0.063 0.000 1.258 217 I HN 0.704 nan 8.210 nan 0.000 0.430 218 R N 1.772 122.229 120.500 -0.073 0.000 2.189 218 R HA 0.080 4.420 4.340 0.000 0.000 0.223 218 R C 0.549 176.543 176.300 -0.510 0.000 1.092 218 R CA 0.963 56.952 56.100 -0.186 0.000 0.989 218 R CB -0.207 30.017 30.300 -0.126 0.000 0.876 218 R HN 0.703 nan 8.270 nan 0.000 0.457 219 H N -0.903 117.932 119.070 -0.392 0.000 3.751 219 H HA 0.083 4.639 4.556 0.000 0.000 0.287 219 H C 0.489 175.165 175.328 -1.088 0.000 1.629 219 H CA -0.281 55.300 56.048 -0.778 0.000 1.526 219 H CB 0.453 30.016 29.762 -0.331 0.000 1.032 219 H HN 0.055 nan 8.280 nan 0.000 0.828 220 D N 0.118 120.168 120.400 -0.584 0.000 2.417 220 D HA 0.108 4.748 4.640 0.000 0.000 0.207 220 D C 0.066 176.283 176.300 -0.139 0.000 1.075 220 D CA 0.368 54.155 54.000 -0.355 0.000 0.851 220 D CB 1.174 41.938 40.800 -0.061 0.000 0.976 220 D HN 0.160 nan 8.370 nan 0.000 0.505 221 K N 0.257 120.593 120.400 -0.108 0.000 2.482 221 K HA 0.477 4.797 4.320 0.000 0.000 0.257 221 K C -0.584 175.972 176.600 -0.074 0.000 0.969 221 K CA -1.065 55.178 56.287 -0.073 0.000 0.842 221 K CB 3.349 35.818 32.500 -0.052 0.000 1.359 221 K HN -0.072 nan 8.250 nan 0.000 0.441 222 V N -0.789 119.079 119.914 -0.075 0.000 2.997 222 V HA 0.433 4.553 4.120 0.000 0.000 0.311 222 V C 0.399 176.422 176.094 -0.118 0.000 1.066 222 V CA -0.917 61.332 62.300 -0.086 0.000 1.039 222 V CB 0.353 32.122 31.823 -0.092 0.000 1.081 222 V HN 0.814 nan 8.190 nan 0.000 0.467 223 L N 0.053 121.194 121.223 -0.137 0.000 3.762 223 L HA -0.202 4.138 4.340 0.000 0.000 0.460 223 L C 1.710 178.560 176.870 -0.032 0.000 1.255 223 L CA 0.552 55.274 54.840 -0.197 0.000 0.783 223 L CB -1.320 40.345 42.059 -0.656 0.000 1.600 223 L HN 0.821 nan 8.230 nan 0.000 0.862 224 R N 0.108 120.606 120.500 -0.003 0.000 2.285 224 R HA -0.075 4.265 4.340 0.000 0.000 0.213 224 R C 1.972 178.303 176.300 0.052 0.000 1.068 224 R CA 1.257 57.353 56.100 -0.007 0.000 1.004 224 R CB -0.099 30.147 30.300 -0.090 0.000 0.873 224 R HN 0.746 nan 8.270 nan 0.000 0.467 225 S N -0.601 115.193 115.700 0.156 0.000 2.575 225 S HA 0.119 4.589 4.470 0.000 0.000 0.215 225 S C 0.378 175.066 174.600 0.147 0.000 0.966 225 S CA -0.311 57.966 58.200 0.129 0.000 0.911 225 S CB 0.007 63.273 63.200 0.110 0.000 0.780 225 S HN -0.045 nan 8.310 nan 0.000 0.514 226 F N 2.512 122.423 119.950 -0.065 0.000 2.364 226 F HA 0.492 5.019 4.527 0.000 0.000 0.316 226 F C 0.856 176.564 175.800 -0.153 0.000 1.133 226 F CA -2.026 55.919 58.000 -0.092 0.000 1.051 226 F CB 0.037 38.997 39.000 -0.068 0.000 1.342 226 F HN 0.030 nan 8.300 nan 0.000 0.507 227 D N -0.479 119.866 120.400 -0.091 0.000 2.443 227 D HA 0.065 4.705 4.640 0.000 0.000 0.239 227 D C 1.071 177.326 176.300 -0.074 0.000 1.136 227 D CA 0.580 54.437 54.000 -0.239 0.000 0.879 227 D CB 0.927 41.334 40.800 -0.655 0.000 1.195 227 D HN 0.493 nan 8.370 nan 0.000 0.443 228 S N 3.634 119.297 115.700 -0.062 0.000 2.400 228 S HA -0.311 4.159 4.470 0.000 0.000 0.232 228 S C 2.004 176.593 174.600 -0.017 0.000 1.025 228 S CA 1.065 59.248 58.200 -0.027 0.000 0.993 228 S CB -0.447 62.740 63.200 -0.021 0.000 0.808 228 S HN 0.741 nan 8.310 nan 0.000 0.478 229 M N 0.549 120.137 119.600 -0.019 0.000 2.213 229 M HA -0.042 4.438 4.480 0.000 0.000 0.263 229 M C 1.522 177.827 176.300 0.008 0.000 1.062 229 M CA 1.539 56.841 55.300 0.003 0.000 1.105 229 M CB -0.214 32.398 32.600 0.021 0.000 1.385 229 M HN 0.279 nan 8.290 nan 0.000 0.417 230 I N 0.318 120.896 120.570 0.012 0.000 2.333 230 I HA -0.168 4.002 4.170 0.000 0.000 0.246 230 I C 2.699 178.799 176.117 -0.028 0.000 1.106 230 I CA 1.537 62.849 61.300 0.019 0.000 1.411 230 I CB -1.608 36.447 38.000 0.092 0.000 1.082 230 I HN 0.430 nan 8.210 nan 0.000 0.420 231 S N 0.254 115.937 115.700 -0.028 0.000 2.356 231 S HA -0.172 4.298 4.470 0.000 0.000 0.223 231 S C 2.045 176.619 174.600 -0.044 0.000 1.032 231 S CA 1.860 60.024 58.200 -0.059 0.000 1.005 231 S CB -1.164 62.011 63.200 -0.041 0.000 0.867 231 S HN 0.389 nan 8.310 nan 0.000 0.449 232 T N 2.644 117.184 114.554 -0.023 0.000 2.652 232 T HA -0.121 4.229 4.350 0.000 0.000 0.267 232 T C 1.856 176.547 174.700 -0.014 0.000 1.039 232 T CA 1.808 63.900 62.100 -0.014 0.000 1.153 232 T CB -0.865 68.001 68.868 -0.003 0.000 0.863 232 T HN 0.620 nan 8.240 nan 0.000 0.428 233 N N -0.021 118.673 118.700 -0.011 0.000 2.120 233 N HA -0.109 4.632 4.740 0.000 0.000 0.188 233 N C 2.073 177.574 175.510 -0.015 0.000 1.024 233 N CA 1.266 54.311 53.050 -0.009 0.000 0.852 233 N CB -0.615 37.870 38.487 -0.003 0.000 1.003 233 N HN 0.419 nan 8.380 nan 0.000 0.424 234 C N -0.406 118.875 119.300 -0.032 0.000 2.429 234 C HA -0.054 4.406 4.460 0.000 0.000 0.277 234 C C 2.517 177.489 174.990 -0.031 0.000 1.262 234 C CA 1.600 60.593 59.018 -0.041 0.000 1.733 234 C CB -1.534 26.150 27.740 -0.093 0.000 2.010 234 C HN 0.530 nan 8.230 nan 0.000 0.483 235 T N 0.665 115.198 114.554 -0.035 0.000 2.746 235 T HA -0.164 4.186 4.350 0.000 0.000 0.267 235 T C 1.557 176.250 174.700 -0.012 0.000 1.039 235 T CA 1.937 64.020 62.100 -0.028 0.000 1.142 235 T CB -0.356 68.494 68.868 -0.030 0.000 0.866 235 T HN 0.705 nan 8.240 nan 0.000 0.444 236 E N 0.799 120.994 120.200 -0.008 0.000 2.072 236 E HA -0.115 4.235 4.350 0.000 0.000 0.191 236 E C 2.446 179.048 176.600 0.002 0.000 0.985 236 E CA 0.717 57.116 56.400 -0.002 0.000 0.801 236 E CB -0.065 29.634 29.700 -0.001 0.000 0.750 236 E HN 0.419 nan 8.360 nan 0.000 0.452 237 E N 0.877 121.080 120.200 0.006 0.000 2.110 237 E HA -0.152 4.198 4.350 0.000 0.000 0.193 237 E C 2.266 178.883 176.600 0.028 0.000 0.988 237 E CA 0.636 57.048 56.400 0.020 0.000 0.804 237 E CB -0.133 29.586 29.700 0.032 0.000 0.745 237 E HN 0.316 nan 8.360 nan 0.000 0.458 238 L N 0.830 122.066 121.223 0.023 0.000 2.017 238 L HA -0.199 4.141 4.340 0.000 0.000 0.208 238 L C 2.370 179.248 176.870 0.014 0.000 1.073 238 L CA 1.317 56.172 54.840 0.026 0.000 0.745 238 L CB -0.307 41.759 42.059 0.013 0.000 0.894 238 L HN 0.107 nan 8.230 nan 0.000 0.432 239 E N -0.257 119.946 120.200 0.006 0.000 2.106 239 E HA -0.176 4.174 4.350 0.000 0.000 0.192 239 E C 1.857 178.456 176.600 -0.001 0.000 0.984 239 E CA 0.897 57.297 56.400 0.001 0.000 0.806 239 E CB -0.124 29.576 29.700 0.000 0.000 0.750 239 E HN 0.471 nan 8.360 nan 0.000 0.458 240 N N 0.924 119.624 118.700 0.000 0.000 2.223 240 N HA -0.104 4.636 4.740 0.000 0.000 0.185 240 N C 1.439 176.945 175.510 -0.007 0.000 1.016 240 N CA 1.113 54.159 53.050 -0.006 0.000 0.863 240 N CB -0.101 38.382 38.487 -0.006 0.000 0.983 240 N HN 0.099 nan 8.380 nan 0.000 0.429 241 A N -0.337 122.485 122.820 0.003 0.000 2.238 241 A HA 0.427 4.747 4.320 0.000 0.000 0.208 241 A C 1.453 179.030 177.584 -0.011 0.000 1.177 241 A CA 0.791 52.828 52.037 -0.000 0.000 0.804 241 A CB -0.247 18.765 19.000 0.020 0.000 0.823 241 A HN 0.324 nan 8.150 nan 0.000 0.482 242 G N -1.828 106.966 108.800 -0.010 0.000 2.176 242 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 242 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 242 G C 0.115 175.012 174.900 -0.005 0.000 0.986 242 G CA 0.004 45.097 45.100 -0.012 0.000 0.643 242 G HN 0.729 nan 8.290 nan 0.000 0.522 243 V N 1.358 121.272 119.914 0.001 0.000 2.488 243 V HA 0.407 4.527 4.120 0.000 0.000 0.277 243 V C 0.775 176.867 176.094 -0.003 0.000 1.046 243 V CA -0.162 62.139 62.300 0.002 0.000 0.986 243 V CB 1.691 33.520 31.823 0.010 0.000 0.989 243 V HN 0.421 nan 8.190 nan 0.000 0.475 244 E N 4.481 124.677 120.200 -0.007 0.000 2.129 244 E HA 0.273 4.623 4.350 0.000 0.000 0.283 244 E C -1.001 175.592 176.600 -0.012 0.000 1.080 244 E CA -0.469 55.926 56.400 -0.008 0.000 0.867 244 E CB 1.065 30.759 29.700 -0.010 0.000 1.056 244 E HN 0.534 nan 8.360 nan 0.000 0.404 245 V N 7.086 126.994 119.914 -0.010 0.000 2.368 245 V HA 0.134 4.254 4.120 0.000 0.000 0.266 245 V C 0.312 176.398 176.094 -0.013 0.000 1.045 245 V CA -0.436 61.854 62.300 -0.017 0.000 0.899 245 V CB 0.711 32.522 31.823 -0.020 0.000 1.006 245 V HN 0.661 nan 8.190 nan 0.000 0.470 246 L N 6.436 127.649 121.223 -0.017 0.000 2.302 246 L HA 0.374 4.714 4.340 0.000 0.000 0.285 246 L C 0.489 177.350 176.870 -0.015 0.000 1.090 246 L CA -0.219 54.618 54.840 -0.006 0.000 0.866 246 L CB 0.099 42.153 42.059 -0.009 0.000 1.244 246 L HN 0.583 nan 8.230 nan 0.000 0.435 247 K N 3.025 123.425 120.400 -0.001 0.000 2.185 247 K HA 0.325 4.645 4.320 0.000 0.000 0.271 247 K C 0.005 176.638 176.600 0.055 0.000 1.013 247 K CA -0.649 55.603 56.287 -0.058 0.000 0.943 247 K CB 0.510 32.987 32.500 -0.038 0.000 0.998 247 K HN 0.254 nan 8.250 nan 0.000 0.468 248 F N -0.259 119.677 119.950 -0.023 0.000 3.090 248 F HA -0.283 4.244 4.527 0.000 0.000 0.282 248 F C -0.293 175.480 175.800 -0.045 0.000 0.923 248 F CA 0.424 58.388 58.000 -0.059 0.000 0.977 248 F CB -1.960 37.012 39.000 -0.047 0.000 0.954 248 F HN 0.279 nan 8.300 nan 0.000 0.695 249 S N -0.330 115.402 115.700 0.053 0.000 2.526 249 S HA 0.788 5.258 4.470 0.000 0.000 0.293 249 S C -0.319 174.299 174.600 0.030 0.000 1.092 249 S CA -0.918 57.310 58.200 0.047 0.000 0.980 249 S CB 2.817 66.038 63.200 0.036 0.000 1.048 249 S HN 0.381 nan 8.310 nan 0.000 0.483 250 Q N -0.099 119.728 119.800 0.044 0.000 2.456 250 Q HA 0.703 5.043 4.340 0.000 0.000 0.284 250 Q C -1.585 174.460 176.000 0.076 0.000 1.061 250 Q CA -1.070 54.772 55.803 0.064 0.000 0.799 250 Q CB 1.092 29.870 28.738 0.066 0.000 1.445 250 Q HN 0.368 nan 8.270 nan 0.000 0.411 251 V N 2.679 122.666 119.914 0.122 0.000 2.555 251 V HA 0.049 4.169 4.120 0.000 0.000 0.286 251 V C 0.977 177.148 176.094 0.129 0.000 1.044 251 V CA 0.217 62.597 62.300 0.133 0.000 1.026 251 V CB 1.015 32.973 31.823 0.225 0.000 0.981 251 V HN 0.884 nan 8.190 nan 0.000 0.480 252 K N 3.342 123.796 120.400 0.091 0.000 2.313 252 K HA 0.201 4.521 4.320 0.000 0.000 0.197 252 K C 0.521 177.169 176.600 0.080 0.000 1.061 252 K CA 0.514 56.845 56.287 0.073 0.000 0.980 252 K CB 0.651 33.180 32.500 0.048 0.000 0.888 252 K HN 0.878 nan 8.250 nan 0.000 0.502 253 E N -0.183 120.068 120.200 0.085 0.000 2.388 253 E HA 0.216 4.566 4.350 0.000 0.000 0.281 253 E C -1.903 174.743 176.600 0.077 0.000 1.046 253 E CA -0.836 55.614 56.400 0.083 0.000 0.825 253 E CB 1.883 31.616 29.700 0.054 0.000 1.243 253 E HN -0.113 nan 8.360 nan 0.000 0.438 254 V N 2.457 122.422 119.914 0.086 0.000 2.735 254 V HA 0.633 4.753 4.120 0.000 0.000 0.310 254 V C -0.824 175.298 176.094 0.046 0.000 1.061 254 V CA -0.649 61.688 62.300 0.061 0.000 0.913 254 V CB 1.811 33.686 31.823 0.087 0.000 1.005 254 V HN 0.782 nan 8.190 nan 0.000 0.428 255 K N 1.675 122.090 120.400 0.024 0.000 2.532 255 K HA 0.756 5.077 4.320 0.000 0.000 0.265 255 K C -1.317 175.287 176.600 0.006 0.000 0.948 255 K CA -1.187 55.110 56.287 0.018 0.000 0.842 255 K CB 2.352 34.861 32.500 0.016 0.000 1.392 255 K HN 0.315 nan 8.250 nan 0.000 0.436 256 K N 1.993 122.397 120.400 0.006 0.000 2.285 256 K HA 0.172 4.492 4.320 0.000 0.000 0.286 256 K C -0.578 176.020 176.600 -0.003 0.000 1.072 256 K CA 0.057 56.344 56.287 -0.001 0.000 0.913 256 K CB 0.611 33.112 32.500 0.001 0.000 1.067 256 K HN 0.781 nan 8.250 nan 0.000 0.479 257 T N 0.520 115.069 114.554 -0.008 0.000 2.893 257 T HA 0.297 4.647 4.350 0.000 0.000 0.279 257 T C 1.452 176.145 174.700 -0.010 0.000 0.991 257 T CA -0.798 61.297 62.100 -0.008 0.000 0.950 257 T CB 0.351 69.213 68.868 -0.010 0.000 1.223 257 T HN 0.436 nan 8.240 nan 0.000 0.585 258 L N 0.047 121.264 121.223 -0.010 0.000 2.191 258 L HA 0.062 4.402 4.340 0.000 0.000 0.212 258 L C 0.776 177.638 176.870 -0.015 0.000 1.103 258 L CA 0.899 55.732 54.840 -0.011 0.000 0.769 258 L CB -0.239 41.814 42.059 -0.010 0.000 0.908 258 L HN 0.610 nan 8.230 nan 0.000 0.438 259 S N -0.348 115.342 115.700 -0.017 0.000 2.381 259 S HA 0.587 5.057 4.470 0.000 0.000 0.193 259 S C 0.001 174.585 174.600 -0.026 0.000 1.287 259 S CA -0.039 58.148 58.200 -0.022 0.000 1.199 259 S CB 1.335 64.522 63.200 -0.021 0.000 1.214 259 S HN 0.549 nan 8.310 nan 0.000 0.444 260 G N 1.902 110.685 108.800 -0.029 0.000 2.549 260 G HA2 -0.080 3.880 3.960 0.000 0.000 0.404 260 G HA3 -0.080 3.880 3.960 0.000 0.000 0.404 260 G C -1.315 173.567 174.900 -0.030 0.000 1.292 260 G CA -1.028 44.051 45.100 -0.034 0.000 0.935 260 G HN 0.611 nan 8.290 nan 0.000 0.512 261 L N -0.147 121.054 121.223 -0.036 0.000 2.334 261 L HA 0.791 5.131 4.340 0.000 0.000 0.270 261 L C 0.352 177.203 176.870 -0.031 0.000 1.018 261 L CA -0.787 54.034 54.840 -0.032 0.000 0.811 261 L CB 1.959 43.993 42.059 -0.043 0.000 1.271 261 L HN 0.787 nan 8.230 nan 0.000 0.443 262 E N 0.951 121.138 120.200 -0.022 0.000 2.185 262 E HA 0.469 4.819 4.350 0.000 0.000 0.261 262 E C -1.693 174.897 176.600 -0.016 0.000 0.879 262 E CA -0.589 55.800 56.400 -0.019 0.000 0.756 262 E CB 1.928 31.622 29.700 -0.010 0.000 1.152 262 E HN 0.306 nan 8.360 nan 0.000 0.416 263 V N 3.534 123.433 119.914 -0.025 0.000 2.394 263 V HA 0.327 4.447 4.120 0.000 0.000 0.282 263 V C -0.218 175.871 176.094 -0.008 0.000 1.031 263 V CA -0.662 61.624 62.300 -0.023 0.000 0.881 263 V CB 1.644 33.432 31.823 -0.057 0.000 0.982 263 V HN 0.658 nan 8.190 nan 0.000 0.451 264 S N 6.934 122.640 115.700 0.010 0.000 2.442 264 S HA 0.765 5.235 4.470 0.000 0.000 0.297 264 S C -0.246 174.368 174.600 0.022 0.000 1.131 264 S CA -0.635 57.574 58.200 0.015 0.000 1.092 264 S CB 0.958 64.172 63.200 0.022 0.000 0.998 264 S HN 0.780 nan 8.310 nan 0.000 0.478 265 M N 1.315 120.926 119.600 0.017 0.000 2.591 265 M HA 0.808 5.288 4.480 0.000 0.000 0.306 265 M C -1.499 174.816 176.300 0.025 0.000 1.190 265 M CA -1.032 54.283 55.300 0.025 0.000 0.889 265 M CB 1.560 34.169 32.600 0.016 0.000 1.728 265 M HN 0.181 nan 8.290 nan 0.000 0.458 266 V N 1.094 121.027 119.914 0.032 0.000 2.417 266 V HA 0.540 4.660 4.120 0.000 0.000 0.291 266 V C -0.358 175.759 176.094 0.039 0.000 1.024 266 V CA -0.393 61.925 62.300 0.030 0.000 0.861 266 V CB 1.634 33.475 31.823 0.029 0.000 0.985 266 V HN 0.985 nan 8.190 nan 0.000 0.436 267 T N 4.276 118.852 114.554 0.038 0.000 2.772 267 T HA 0.630 4.980 4.350 0.000 0.000 0.288 267 T C 0.085 174.811 174.700 0.043 0.000 0.994 267 T CA -0.207 61.929 62.100 0.059 0.000 0.951 267 T CB 1.329 70.231 68.868 0.056 0.000 0.933 267 T HN 0.878 nan 8.240 nan 0.000 0.447 268 A N 3.952 126.807 122.820 0.058 0.000 2.802 268 A HA 0.601 4.921 4.320 0.000 0.000 0.344 268 A C 0.031 177.541 177.584 -0.123 0.000 1.215 268 A CA -0.553 51.477 52.037 -0.011 0.000 0.821 268 A CB 0.149 19.147 19.000 -0.003 0.000 1.099 268 A HN 0.673 nan 8.150 nan 0.000 0.479 269 V N 3.228 123.025 119.914 -0.196 0.000 2.555 269 V HA 0.163 4.283 4.120 0.000 0.000 0.286 269 V C -2.026 173.802 176.094 -0.443 0.000 1.044 269 V CA -1.088 60.918 62.300 -0.491 0.000 1.026 269 V CB 0.883 32.558 31.823 -0.246 0.000 0.981 269 V HN 0.652 nan 8.190 nan 0.000 0.480 270 P HA 0.206 nan 4.420 nan 0.000 0.265 270 P C 0.823 177.998 177.300 -0.207 0.000 1.193 270 P CA 1.185 64.089 63.100 -0.327 0.000 0.765 270 P CB 0.518 32.030 31.700 -0.313 0.000 0.823 271 G N 1.314 110.036 108.800 -0.130 0.000 2.147 271 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 271 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 271 G C 0.167 175.019 174.900 -0.079 0.000 1.005 271 G CA -0.152 44.895 45.100 -0.088 0.000 0.713 271 G HN 0.658 nan 8.290 nan 0.000 0.515 272 R N -1.456 118.990 120.500 -0.090 0.000 2.799 272 R HA 0.683 5.023 4.340 0.000 0.000 0.270 272 R C -0.228 176.037 176.300 -0.058 0.000 1.010 272 R CA -1.035 55.024 56.100 -0.069 0.000 0.916 272 R CB 1.017 31.271 30.300 -0.077 0.000 1.228 272 R HN 0.109 nan 8.270 nan 0.000 0.469 273 L N 3.530 124.729 121.223 -0.040 0.000 2.349 273 L HA 0.382 4.723 4.340 0.000 0.000 0.275 273 L C -1.693 175.160 176.870 -0.027 0.000 1.115 273 L CA -1.763 53.059 54.840 -0.030 0.000 0.820 273 L CB 0.947 42.994 42.059 -0.020 0.000 1.135 273 L HN 0.445 nan 8.230 nan 0.000 0.445 274 P HA 0.007 nan 4.420 nan 0.000 0.266 274 P C -0.878 176.420 177.300 -0.005 0.000 1.195 274 P CA 0.045 63.138 63.100 -0.012 0.000 0.768 274 P CB 1.570 33.265 31.700 -0.008 0.000 0.838 275 V N 4.442 124.358 119.914 0.002 0.000 2.709 275 V HA 0.427 4.547 4.120 0.000 0.000 0.308 275 V C -0.584 175.515 176.094 0.010 0.000 1.062 275 V CA -0.987 61.316 62.300 0.005 0.000 0.901 275 V CB 2.039 33.864 31.823 0.004 0.000 1.003 275 V HN 0.440 nan 8.190 nan 0.000 0.425 276 M N 4.587 124.192 119.600 0.009 0.000 2.233 276 M HA 0.527 5.007 4.480 0.000 0.000 0.355 276 M C -0.367 175.938 176.300 0.009 0.000 1.191 276 M CA 0.166 55.472 55.300 0.011 0.000 1.101 276 M CB 1.421 34.027 32.600 0.010 0.000 1.592 276 M HN 0.842 nan 8.290 nan 0.000 0.461 277 T N 3.746 118.305 114.554 0.009 0.000 2.900 277 T HA 0.565 4.915 4.350 0.000 0.000 0.295 277 T C -0.930 173.772 174.700 0.003 0.000 1.044 277 T CA -0.611 61.493 62.100 0.006 0.000 0.995 277 T CB 1.956 70.827 68.868 0.006 0.000 1.072 277 T HN 0.546 nan 8.240 nan 0.000 0.473 278 M N 2.782 122.382 119.600 -0.000 0.000 2.205 278 M HA 0.559 5.040 4.480 0.000 0.000 0.344 278 M C -1.232 175.063 176.300 -0.009 0.000 1.085 278 M CA -0.728 54.570 55.300 -0.003 0.000 1.001 278 M CB 0.614 33.212 32.600 -0.003 0.000 1.626 278 M HN 0.494 nan 8.290 nan 0.000 0.442 279 I N 7.697 128.258 120.570 -0.015 0.000 2.328 279 I HA 0.439 4.609 4.170 0.000 0.000 0.287 279 I C -2.204 173.898 176.117 -0.026 0.000 1.012 279 I CA -1.550 59.736 61.300 -0.023 0.000 1.195 279 I CB 1.182 39.163 38.000 -0.033 0.000 1.350 279 I HN 0.468 nan 8.210 nan 0.000 0.464 280 P HA 0.277 nan 4.420 nan 0.000 0.287 280 P C -0.934 176.350 177.300 -0.027 0.000 1.292 280 P CA -0.277 62.810 63.100 -0.022 0.000 0.879 280 P CB 1.259 32.949 31.700 -0.017 0.000 1.214 281 D N -1.672 118.711 120.400 -0.027 0.000 2.689 281 D HA -0.100 4.540 4.640 0.000 0.000 0.237 281 D C -0.335 175.941 176.300 -0.039 0.000 1.148 281 D CA 0.684 54.666 54.000 -0.031 0.000 0.656 281 D CB -1.682 39.103 40.800 -0.026 0.000 1.050 281 D HN 0.073 nan 8.370 nan 0.000 0.426 282 V N 1.131 121.017 119.914 -0.046 0.000 2.432 282 V HA 0.077 4.197 4.120 0.000 0.000 0.275 282 V C 1.400 177.456 176.094 -0.064 0.000 1.043 282 V CA -0.234 62.031 62.300 -0.059 0.000 0.925 282 V CB 1.820 33.600 31.823 -0.072 0.000 0.985 282 V HN 0.038 nan 8.190 nan 0.000 0.466 283 D N 1.928 122.286 120.400 -0.071 0.000 2.216 283 D HA 0.050 4.690 4.640 0.000 0.000 0.208 283 D C 0.532 176.779 176.300 -0.090 0.000 0.960 283 D CA 0.836 54.788 54.000 -0.079 0.000 0.861 283 D CB 0.587 41.334 40.800 -0.089 0.000 0.985 283 D HN 0.544 nan 8.370 nan 0.000 0.493 284 C N 1.624 120.867 119.300 -0.095 0.000 2.446 284 C HA 0.593 5.053 4.460 0.000 0.000 0.329 284 C C -1.286 173.628 174.990 -0.127 0.000 1.166 284 C CA -0.933 58.025 59.018 -0.100 0.000 1.341 284 C CB -0.164 27.522 27.740 -0.090 0.000 1.970 284 C HN 0.128 nan 8.230 nan 0.000 0.452 285 L N 7.134 128.256 121.223 -0.169 0.000 2.294 285 L HA 0.681 5.021 4.340 0.000 0.000 0.283 285 L C -0.945 175.721 176.870 -0.340 0.000 1.015 285 L CA -0.157 54.506 54.840 -0.295 0.000 0.831 285 L CB 1.148 42.985 42.059 -0.370 0.000 1.217 285 L HN 0.796 nan 8.230 nan 0.000 0.420 286 L N 5.540 126.575 121.223 -0.313 0.000 2.298 286 L HA 0.481 4.821 4.340 0.000 0.000 0.284 286 L C -1.245 175.492 176.870 -0.221 0.000 1.013 286 L CA -0.462 54.254 54.840 -0.206 0.000 0.824 286 L CB 0.848 42.856 42.059 -0.085 0.000 1.221 286 L HN 0.690 nan 8.230 nan 0.000 0.418 287 W N 5.039 126.326 121.300 -0.022 0.000 2.388 287 W HA 0.484 5.144 4.660 0.000 0.000 0.308 287 W C 0.388 176.883 176.519 -0.040 0.000 1.263 287 W CA -0.605 56.724 57.345 -0.026 0.000 1.286 287 W CB 1.221 30.670 29.460 -0.018 0.000 1.294 287 W HN 0.591 nan 8.180 nan 0.000 0.493 288 A N 5.357 128.286 122.820 0.181 0.000 3.253 288 A HA 0.283 4.603 4.320 0.000 0.000 0.290 288 A C 0.468 178.093 177.584 0.068 0.000 0.950 288 A CA -0.444 51.629 52.037 0.059 0.000 0.986 288 A CB -0.662 18.316 19.000 -0.036 0.000 1.104 288 A HN 0.791 nan 8.150 nan 0.000 0.481 289 I N -3.686 116.952 120.570 0.112 0.000 3.968 289 I HA 0.613 4.783 4.170 0.000 0.000 0.328 289 I C 0.650 176.798 176.117 0.051 0.000 1.290 289 I CA 0.248 61.600 61.300 0.087 0.000 1.163 289 I CB 0.521 38.584 38.000 0.105 0.000 1.024 289 I HN 0.404 nan 8.210 nan 0.000 0.413 290 G N 1.223 110.047 108.800 0.040 0.000 2.341 290 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 290 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 290 G C -1.749 173.177 174.900 0.043 0.000 1.298 290 G CA -1.027 44.099 45.100 0.044 0.000 0.868 290 G HN 0.084 nan 8.290 nan 0.000 0.540 291 R N -0.852 119.685 120.500 0.063 0.000 2.628 291 R HA 0.710 5.050 4.340 0.000 0.000 0.288 291 R C -1.151 175.190 176.300 0.067 0.000 0.980 291 R CA -0.759 55.381 56.100 0.067 0.000 0.891 291 R CB 1.955 32.311 30.300 0.093 0.000 1.188 291 R HN 0.898 nan 8.270 nan 0.000 0.450 292 V N 4.143 124.076 119.914 0.032 0.000 2.513 292 V HA 0.524 4.644 4.120 0.000 0.000 0.299 292 V C -2.137 173.946 176.094 -0.017 0.000 1.035 292 V CA -2.476 59.815 62.300 -0.016 0.000 0.889 292 V CB 2.158 33.966 31.823 -0.026 0.000 0.988 292 V HN 0.586 nan 8.190 nan 0.000 0.440 293 P HA 0.119 nan 4.420 nan 0.000 0.272 293 P C -0.864 176.430 177.300 -0.011 0.000 1.223 293 P CA -0.278 62.803 63.100 -0.031 0.000 0.784 293 P CB 0.610 32.238 31.700 -0.120 0.000 0.923 294 N N 1.454 120.172 118.700 0.030 0.000 2.767 294 N HA 0.116 4.856 4.740 0.000 0.000 0.238 294 N C 0.589 176.132 175.510 0.056 0.000 1.083 294 N CA 0.156 53.232 53.050 0.042 0.000 0.964 294 N CB 0.059 38.578 38.487 0.053 0.000 1.252 294 N HN 0.461 nan 8.380 nan 0.000 0.512 295 T N -2.272 112.310 114.554 0.047 0.000 3.028 295 T HA 0.090 4.440 4.350 0.000 0.000 0.262 295 T C 1.505 176.249 174.700 0.073 0.000 0.916 295 T CA -0.237 61.902 62.100 0.065 0.000 0.873 295 T CB 0.279 69.176 68.868 0.048 0.000 1.232 295 T HN 0.124 nan 8.240 nan 0.000 0.529 296 K N 1.784 122.217 120.400 0.055 0.000 2.127 296 K HA -0.164 4.156 4.320 0.000 0.000 0.208 296 K C 0.466 177.114 176.600 0.081 0.000 1.047 296 K CA 1.786 58.105 56.287 0.053 0.000 0.927 296 K CB -0.326 32.195 32.500 0.035 0.000 0.716 296 K HN 0.386 nan 8.250 nan 0.000 0.450 297 D N 0.373 120.845 120.400 0.120 0.000 2.358 297 D HA 0.048 4.688 4.640 0.000 0.000 0.224 297 D C 1.238 177.687 176.300 0.248 0.000 1.123 297 D CA 0.027 54.128 54.000 0.170 0.000 0.833 297 D CB 0.358 41.252 40.800 0.157 0.000 0.946 297 D HN 0.229 nan 8.370 nan 0.000 0.505 298 L N -0.121 121.212 121.223 0.183 0.000 2.509 298 L HA 0.007 4.347 4.340 0.000 0.000 0.222 298 L C 0.546 177.571 176.870 0.259 0.000 1.123 298 L CA 0.146 55.096 54.840 0.185 0.000 0.856 298 L CB -0.048 42.136 42.059 0.208 0.000 0.985 298 L HN -0.151 nan 8.230 nan 0.000 0.456 299 S N -0.128 115.686 115.700 0.191 0.000 3.749 299 S HA -0.172 4.298 4.470 0.000 0.000 0.348 299 S C 1.244 175.936 174.600 0.153 0.000 1.045 299 S CA 0.209 58.507 58.200 0.163 0.000 1.051 299 S CB -1.732 61.573 63.200 0.174 0.000 0.898 299 S HN 0.342 nan 8.310 nan 0.000 0.472 300 L N 1.430 122.721 121.223 0.113 0.000 2.043 300 L HA -0.248 4.092 4.340 0.000 0.000 0.212 300 L C 2.601 179.436 176.870 -0.059 0.000 1.075 300 L CA 2.014 56.850 54.840 -0.007 0.000 0.752 300 L CB -0.653 41.406 42.059 0.001 0.000 0.891 300 L HN 0.719 nan 8.230 nan 0.000 0.432 301 N N 0.777 119.471 118.700 -0.010 0.000 2.192 301 N HA -0.273 4.467 4.740 0.000 0.000 0.188 301 N C 1.501 176.998 175.510 -0.022 0.000 1.013 301 N CA 1.487 54.527 53.050 -0.016 0.000 0.863 301 N CB -0.442 38.047 38.487 0.004 0.000 0.990 301 N HN 0.422 nan 8.380 nan 0.000 0.430 302 K N 0.176 120.573 120.400 -0.005 0.000 2.360 302 K HA 0.069 4.390 4.320 0.000 0.000 0.201 302 K C 1.417 177.992 176.600 -0.041 0.000 1.046 302 K CA 0.680 56.967 56.287 0.001 0.000 0.945 302 K CB 0.077 32.609 32.500 0.053 0.000 0.750 302 K HN 0.283 nan 8.250 nan 0.000 0.464 303 L N -1.195 119.963 121.223 -0.109 0.000 2.966 303 L HA 0.205 4.545 4.340 0.000 0.000 0.262 303 L C 0.616 177.408 176.870 -0.129 0.000 1.165 303 L CA -0.135 54.615 54.840 -0.150 0.000 0.978 303 L CB 1.024 42.902 42.059 -0.301 0.000 1.337 303 L HN 0.248 nan 8.230 nan 0.000 0.563 304 G N 1.828 110.569 108.800 -0.098 0.000 2.246 304 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 304 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 304 G C 0.095 174.943 174.900 -0.087 0.000 1.055 304 G CA -0.058 44.998 45.100 -0.074 0.000 0.851 304 G HN 0.299 nan 8.290 nan 0.000 0.500 305 I N 0.478 120.977 120.570 -0.119 0.000 2.452 305 I HA 0.120 4.290 4.170 0.000 0.000 0.287 305 I C 1.204 177.286 176.117 -0.059 0.000 1.079 305 I CA -0.125 61.107 61.300 -0.114 0.000 1.387 305 I CB 0.878 38.774 38.000 -0.174 0.000 1.404 305 I HN 0.224 nan 8.210 nan 0.000 0.522 306 Q N 4.822 124.598 119.800 -0.041 0.000 2.311 306 Q HA 0.174 4.514 4.340 0.000 0.000 0.272 306 Q C -0.172 175.828 176.000 0.000 0.000 1.012 306 Q CA 0.297 56.090 55.803 -0.018 0.000 0.891 306 Q CB 0.850 29.581 28.738 -0.012 0.000 1.201 306 Q HN 0.764 nan 8.270 nan 0.000 0.391 307 T N -0.903 113.656 114.554 0.008 0.000 2.883 307 T HA 0.375 4.725 4.350 0.000 0.000 0.301 307 T C -0.635 174.082 174.700 0.029 0.000 1.158 307 T CA -1.161 60.955 62.100 0.027 0.000 1.007 307 T CB 1.504 70.383 68.868 0.018 0.000 1.186 307 T HN 0.567 nan 8.240 nan 0.000 0.499 308 D N 0.221 120.654 120.400 0.055 0.000 2.440 308 D HA 0.160 4.800 4.640 0.000 0.000 0.269 308 D C 0.807 177.124 176.300 0.029 0.000 1.249 308 D CA -0.422 53.609 54.000 0.052 0.000 1.055 308 D CB 0.122 40.979 40.800 0.094 0.000 1.104 308 D HN 0.617 nan 8.370 nan 0.000 0.561 309 D N -1.386 119.029 120.400 0.025 0.000 2.363 309 D HA -0.102 4.538 4.640 0.000 0.000 0.226 309 D C 0.835 177.127 176.300 -0.013 0.000 1.020 309 D CA 0.446 54.449 54.000 0.004 0.000 0.892 309 D CB -0.041 40.761 40.800 0.004 0.000 0.900 309 D HN 0.167 nan 8.370 nan 0.000 0.531 310 K N -0.457 119.930 120.400 -0.022 0.000 2.361 310 K HA 0.238 4.558 4.320 0.000 0.000 0.194 310 K C 1.454 177.926 176.600 -0.214 0.000 1.032 310 K CA 0.691 56.914 56.287 -0.106 0.000 1.048 310 K CB 0.959 33.394 32.500 -0.110 0.000 0.842 310 K HN 0.335 nan 8.250 nan 0.000 0.526 311 G N 1.455 110.165 108.800 -0.150 0.000 2.179 311 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 311 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 311 G C -0.364 174.461 174.900 -0.125 0.000 0.990 311 G CA -0.238 44.785 45.100 -0.129 0.000 0.646 311 G HN 0.451 nan 8.290 nan 0.000 0.517 312 H N -0.013 119.068 119.070 0.018 0.000 2.732 312 H HA 0.520 5.076 4.556 0.000 0.000 0.351 312 H C 1.008 176.345 175.328 0.015 0.000 1.090 312 H CA -0.047 56.013 56.048 0.019 0.000 1.431 312 H CB 0.915 30.684 29.762 0.011 0.000 1.447 312 H HN 0.263 nan 8.280 nan 0.000 0.582 313 I N 4.113 124.775 120.570 0.153 0.000 2.496 313 I HA -0.015 4.155 4.170 0.000 0.000 0.285 313 I C -0.005 176.156 176.117 0.073 0.000 1.080 313 I CA -0.231 61.122 61.300 0.088 0.000 1.404 313 I CB 0.491 38.538 38.000 0.079 0.000 1.403 313 I HN 0.374 nan 8.210 nan 0.000 0.539 314 I N 7.419 128.015 120.570 0.044 0.000 2.474 314 I HA 0.298 4.468 4.170 0.000 0.000 0.287 314 I C 0.254 176.384 176.117 0.021 0.000 1.048 314 I CA -0.145 61.169 61.300 0.022 0.000 1.383 314 I CB 0.883 38.890 38.000 0.012 0.000 1.412 314 I HN 0.280 nan 8.210 nan 0.000 0.531 315 V N 2.292 122.213 119.914 0.011 0.000 3.159 315 V HA 0.688 4.808 4.120 0.000 0.000 0.308 315 V C -0.655 175.449 176.094 0.017 0.000 1.190 315 V CA -1.000 61.321 62.300 0.034 0.000 1.037 315 V CB 2.080 33.937 31.823 0.056 0.000 1.060 315 V HN 0.727 nan 8.190 nan 0.000 0.437 316 D N 0.529 120.963 120.400 0.056 0.000 2.507 316 D HA 0.213 4.853 4.640 0.000 0.000 0.280 316 D C 1.071 177.371 176.300 -0.001 0.000 1.219 316 D CA 0.143 54.168 54.000 0.042 0.000 1.085 316 D CB 0.343 41.209 40.800 0.111 0.000 1.134 316 D HN 0.831 nan 8.370 nan 0.000 0.583 317 E N -0.844 119.307 120.200 -0.083 0.000 2.265 317 E HA -0.158 4.192 4.350 0.000 0.000 0.196 317 E C 0.795 177.198 176.600 -0.329 0.000 0.996 317 E CA 0.844 57.091 56.400 -0.255 0.000 0.832 317 E CB -0.543 28.900 29.700 -0.429 0.000 0.756 317 E HN 0.379 nan 8.360 nan 0.000 0.491 318 F N 1.068 121.065 119.950 0.079 0.000 2.641 318 F HA 0.210 4.737 4.527 0.000 0.000 0.302 318 F C 0.354 176.224 175.800 0.116 0.000 1.098 318 F CA -0.218 57.833 58.000 0.085 0.000 1.318 318 F CB 0.494 39.535 39.000 0.069 0.000 1.035 318 F HN -0.174 nan 8.300 nan 0.000 0.551 319 Q N -1.075 118.866 119.800 0.236 0.000 2.460 319 Q HA -0.220 4.120 4.340 0.000 0.000 0.248 319 Q C -0.769 175.414 176.000 0.306 0.000 0.847 319 Q CA 0.466 56.408 55.803 0.232 0.000 1.214 319 Q CB -2.387 26.488 28.738 0.227 0.000 1.523 319 Q HN 0.393 nan 8.270 nan 0.000 0.602 320 N N 1.705 120.588 118.700 0.304 0.000 2.530 320 N HA 0.219 4.959 4.740 0.000 0.000 0.273 320 N C 0.819 176.396 175.510 0.110 0.000 1.173 320 N CA 0.732 53.934 53.050 0.253 0.000 0.967 320 N CB 0.996 39.615 38.487 0.219 0.000 1.109 320 N HN 0.362 nan 8.380 nan 0.000 0.453 321 T N -1.485 113.078 114.554 0.016 0.000 2.867 321 T HA 0.133 4.483 4.350 0.000 0.000 0.286 321 T C 1.285 175.970 174.700 -0.024 0.000 1.022 321 T CA -0.651 61.443 62.100 -0.011 0.000 0.933 321 T CB 0.348 69.183 68.868 -0.055 0.000 1.280 321 T HN 0.530 nan 8.240 nan 0.000 0.566 322 N N -0.499 118.180 118.700 -0.035 0.000 2.521 322 N HA 0.005 4.745 4.740 0.000 0.000 0.188 322 N C -0.097 175.381 175.510 -0.054 0.000 1.146 322 N CA -0.007 53.024 53.050 -0.032 0.000 0.893 322 N CB -0.346 38.124 38.487 -0.028 0.000 0.975 322 N HN 0.376 nan 8.380 nan 0.000 0.451 323 V N 1.096 120.957 119.914 -0.089 0.000 2.435 323 V HA 0.219 4.339 4.120 0.000 0.000 0.290 323 V C 0.275 176.290 176.094 -0.132 0.000 1.030 323 V CA -1.053 61.181 62.300 -0.110 0.000 0.881 323 V CB 1.668 33.402 31.823 -0.149 0.000 0.983 323 V HN 0.028 nan 8.190 nan 0.000 0.445 324 K N 2.782 123.125 120.400 -0.094 0.000 2.412 324 K HA 0.423 4.743 4.320 0.000 0.000 0.281 324 K C 1.190 177.714 176.600 -0.126 0.000 1.027 324 K CA 0.919 57.156 56.287 -0.084 0.000 0.989 324 K CB 0.492 32.973 32.500 -0.032 0.000 0.935 324 K HN 1.126 nan 8.250 nan 0.000 0.475 325 G N 2.502 111.200 108.800 -0.170 0.000 2.176 325 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 325 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 325 G C 0.040 174.701 174.900 -0.398 0.000 0.979 325 G CA -0.229 44.780 45.100 -0.151 0.000 0.641 325 G HN 0.543 nan 8.290 nan 0.000 0.530 326 I N 0.234 120.407 120.570 -0.661 0.000 2.466 326 I HA 0.609 4.779 4.170 0.000 0.000 0.289 326 I C -0.216 175.468 176.117 -0.721 0.000 1.026 326 I CA -1.219 59.780 61.300 -0.501 0.000 1.078 326 I CB 1.483 39.353 38.000 -0.216 0.000 1.249 326 I HN 0.047 nan 8.210 nan 0.000 0.429 327 Y N 3.948 124.335 120.300 0.146 0.000 2.662 327 Y HA 0.880 5.430 4.550 0.000 0.000 0.335 327 Y C 0.036 176.009 175.900 0.120 0.000 1.066 327 Y CA -1.231 56.949 58.100 0.134 0.000 1.116 327 Y CB 1.724 40.282 38.460 0.164 0.000 1.308 327 Y HN 0.551 nan 8.280 nan 0.000 0.502 328 A N 0.653 123.634 122.820 0.268 0.000 2.520 328 A HA 0.840 5.160 4.320 0.000 0.000 0.298 328 A C -1.466 176.220 177.584 0.170 0.000 1.051 328 A CA -0.525 51.621 52.037 0.183 0.000 0.690 328 A CB 1.257 20.335 19.000 0.130 0.000 1.281 328 A HN 1.230 nan 8.150 nan 0.000 0.402 329 V N -0.884 119.115 119.914 0.142 0.000 3.188 329 V HA 1.018 5.138 4.120 0.000 0.000 0.305 329 V C 0.358 176.516 176.094 0.107 0.000 1.232 329 V CA 0.196 62.576 62.300 0.133 0.000 1.043 329 V CB 0.949 32.849 31.823 0.130 0.000 1.068 329 V HN 2.974 nan 8.190 nan 0.000 0.439 330 G N 1.823 110.688 108.800 0.107 0.000 2.587 330 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 330 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 330 G C -0.105 174.849 174.900 0.090 0.000 1.327 330 G CA 0.525 45.677 45.100 0.087 0.000 0.898 330 G HN 1.073 nan 8.290 nan 0.000 0.551 331 D N -0.715 119.736 120.400 0.085 0.000 2.218 331 D HA -0.017 4.623 4.640 0.000 0.000 0.204 331 D C 2.458 178.839 176.300 0.136 0.000 0.976 331 D CA 1.283 55.343 54.000 0.100 0.000 0.853 331 D CB -0.074 40.784 40.800 0.096 0.000 0.939 331 D HN 0.520 nan 8.370 nan 0.000 0.481 332 V N -0.238 119.752 119.914 0.128 0.000 2.867 332 V HA -0.208 3.912 4.120 0.000 0.000 0.260 332 V C 1.684 177.903 176.094 0.208 0.000 1.099 332 V CA 1.278 63.673 62.300 0.159 0.000 1.122 332 V CB -0.231 31.660 31.823 0.112 0.000 0.708 332 V HN 0.325 nan 8.190 nan 0.000 0.490 333 C N 0.314 119.691 119.300 0.127 0.000 2.673 333 C HA 0.454 4.914 4.460 0.000 0.000 0.264 333 C C 2.021 176.928 174.990 -0.138 0.000 1.304 333 C CA 0.141 59.189 59.018 0.051 0.000 1.727 333 C CB -0.846 26.906 27.740 0.020 0.000 1.932 333 C HN 0.826 nan 8.230 nan 0.000 0.563 334 G N 1.767 110.463 108.800 -0.172 0.000 2.155 334 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 334 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 334 G C -0.073 174.659 174.900 -0.280 0.000 0.983 334 G CA 0.824 45.620 45.100 -0.505 0.000 0.676 334 G HN 0.731 nan 8.290 nan 0.000 0.528 335 K N -1.670 118.642 120.400 -0.147 0.000 2.397 335 K HA 0.788 5.108 4.320 0.000 0.000 0.253 335 K C 0.431 177.044 176.600 0.022 0.000 0.932 335 K CA -0.168 56.056 56.287 -0.105 0.000 0.795 335 K CB 2.106 34.485 32.500 -0.202 0.000 1.159 335 K HN 1.704 nan 8.250 nan 0.000 0.424 336 A N 3.449 126.295 122.820 0.044 0.000 2.416 336 A HA -0.125 4.195 4.320 0.000 0.000 0.293 336 A C -0.161 177.472 177.584 0.080 0.000 1.452 336 A CA 0.280 52.370 52.037 0.089 0.000 0.738 336 A CB -2.050 17.075 19.000 0.208 0.000 1.123 336 A HN 0.746 nan 8.150 nan 0.000 0.389 337 L N 0.853 122.117 121.223 0.067 0.000 2.400 337 L HA 0.319 4.659 4.340 0.000 0.000 0.262 337 L C 0.251 177.167 176.870 0.078 0.000 1.309 337 L CA 0.436 55.328 54.840 0.086 0.000 1.186 337 L CB -0.705 41.425 42.059 0.119 0.000 1.375 337 L HN 0.559 nan 8.230 nan 0.000 0.433 338 L N 0.134 121.388 121.223 0.050 0.000 2.393 338 L HA 0.359 4.699 4.340 0.000 0.000 0.260 338 L C 1.159 178.043 176.870 0.024 0.000 1.002 338 L CA -0.505 54.349 54.840 0.024 0.000 0.818 338 L CB 2.187 44.236 42.059 -0.017 0.000 1.369 338 L HN 0.071 nan 8.230 nan 0.000 0.412 339 T N 0.594 115.159 114.554 0.019 0.000 2.674 339 T HA -0.066 4.284 4.350 0.000 0.000 0.265 339 T C -1.150 173.548 174.700 -0.004 0.000 1.039 339 T CA 1.762 63.866 62.100 0.006 0.000 1.150 339 T CB -0.553 68.315 68.868 0.000 0.000 0.864 339 T HN 0.465 nan 8.240 nan 0.000 0.427 340 P HA 0.001 nan 4.420 nan 0.000 0.219 340 P C 1.447 178.724 177.300 -0.038 0.000 1.146 340 P CA 0.527 63.615 63.100 -0.020 0.000 0.808 340 P CB -0.139 31.547 31.700 -0.022 0.000 0.779 341 V N 0.072 119.963 119.914 -0.039 0.000 2.323 341 V HA -0.202 3.918 4.120 0.000 0.000 0.244 341 V C 2.460 178.537 176.094 -0.028 0.000 1.041 341 V CA 2.107 64.366 62.300 -0.068 0.000 1.025 341 V CB -1.701 30.102 31.823 -0.035 0.000 0.656 341 V HN 0.096 nan 8.190 nan 0.000 0.451 342 A N 0.109 122.937 122.820 0.013 0.000 1.908 342 A HA -0.189 4.131 4.320 0.000 0.000 0.218 342 A C 2.201 179.797 177.584 0.020 0.000 1.181 342 A CA 2.003 54.060 52.037 0.034 0.000 0.627 342 A CB -0.557 18.461 19.000 0.031 0.000 0.818 342 A HN 0.494 nan 8.150 nan 0.000 0.445 343 I N -0.398 120.174 120.570 0.003 0.000 2.142 343 I HA -0.296 3.874 4.170 0.000 0.000 0.240 343 I C 3.032 179.153 176.117 0.007 0.000 1.078 343 I CA 1.205 62.508 61.300 0.006 0.000 1.343 343 I CB -0.451 37.549 38.000 0.001 0.000 1.046 343 I HN 0.370 nan 8.210 nan 0.000 0.405 344 A N 0.708 123.517 122.820 -0.019 0.000 1.877 344 A HA -0.180 4.140 4.320 0.000 0.000 0.216 344 A C 2.535 180.104 177.584 -0.024 0.000 1.186 344 A CA 1.956 53.973 52.037 -0.032 0.000 0.620 344 A CB -0.919 18.032 19.000 -0.081 0.000 0.822 344 A HN 0.456 nan 8.150 nan 0.000 0.443 345 A N -0.492 122.308 122.820 -0.033 0.000 1.902 345 A HA 0.096 4.416 4.320 0.000 0.000 0.217 345 A C 2.432 180.051 177.584 0.058 0.000 1.181 345 A CA 2.016 54.062 52.037 0.015 0.000 0.623 345 A CB -1.437 17.606 19.000 0.071 0.000 0.818 345 A HN 0.760 nan 8.150 nan 0.000 0.443 346 G N -0.648 108.188 108.800 0.061 0.000 2.418 346 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 346 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 346 G C 1.792 176.738 174.900 0.077 0.000 1.158 346 G CA 0.940 46.088 45.100 0.080 0.000 0.771 346 G HN 0.576 nan 8.290 nan 0.000 0.545 347 R N 0.012 120.552 120.500 0.068 0.000 2.075 347 R HA 0.039 4.379 4.340 0.000 0.000 0.232 347 R C 2.615 179.008 176.300 0.154 0.000 1.126 347 R CA 0.960 57.116 56.100 0.094 0.000 0.963 347 R CB -0.153 30.212 30.300 0.108 0.000 0.858 347 R HN 0.108 nan 8.270 nan 0.000 0.435 348 K N 0.840 121.308 120.400 0.114 0.000 2.103 348 K HA -0.153 4.167 4.320 0.000 0.000 0.207 348 K C 2.047 178.694 176.600 0.078 0.000 1.048 348 K CA 0.913 57.265 56.287 0.107 0.000 0.930 348 K CB -0.401 32.129 32.500 0.051 0.000 0.716 348 K HN 0.097 nan 8.250 nan 0.000 0.444 349 L N 1.080 122.324 121.223 0.034 0.000 2.017 349 L HA -0.094 4.246 4.340 0.000 0.000 0.208 349 L C 2.233 179.000 176.870 -0.172 0.000 1.073 349 L CA 1.989 56.792 54.840 -0.061 0.000 0.745 349 L CB -0.934 41.100 42.059 -0.041 0.000 0.894 349 L HN 0.145 nan 8.230 nan 0.000 0.432 350 A N -1.278 121.477 122.820 -0.108 0.000 1.892 350 A HA -0.283 4.037 4.320 0.000 0.000 0.218 350 A C 2.248 179.702 177.584 -0.217 0.000 1.188 350 A CA 1.966 53.910 52.037 -0.156 0.000 0.631 350 A CB -1.081 17.846 19.000 -0.122 0.000 0.822 350 A HN 0.692 nan 8.150 nan 0.000 0.447 351 H N -1.116 117.893 119.070 -0.102 0.000 2.421 351 H HA -0.101 4.455 4.556 0.000 0.000 0.298 351 H C 2.300 177.507 175.328 -0.202 0.000 1.087 351 H CA 1.743 57.724 56.048 -0.112 0.000 1.330 351 H CB -0.112 29.614 29.762 -0.060 0.000 1.388 351 H HN 0.579 nan 8.280 nan 0.000 0.526 352 R N 0.811 121.243 120.500 -0.114 0.000 2.075 352 R HA -0.072 4.268 4.340 0.000 0.000 0.232 352 R C 2.311 178.339 176.300 -0.453 0.000 1.126 352 R CA 0.930 56.905 56.100 -0.207 0.000 0.963 352 R CB -0.033 30.177 30.300 -0.150 0.000 0.858 352 R HN 0.206 nan 8.270 nan 0.000 0.435 353 L N -0.965 119.829 121.223 -0.715 0.000 2.127 353 L HA 0.018 4.358 4.340 0.000 0.000 0.203 353 L C 1.580 177.543 176.870 -1.512 0.000 1.080 353 L CA 0.794 54.899 54.840 -1.224 0.000 0.768 353 L CB -0.177 40.795 42.059 -1.811 0.000 0.924 353 L HN 0.145 nan 8.230 nan 0.000 0.444 354 F N -0.803 118.742 119.950 -0.675 0.000 2.731 354 F HA 0.097 4.624 4.527 0.000 0.000 0.298 354 F C 2.074 177.536 175.800 -0.563 0.000 1.106 354 F CA 0.163 57.786 58.000 -0.628 0.000 1.329 354 F CB 0.081 38.815 39.000 -0.443 0.000 1.100 354 F HN 0.015 nan 8.300 nan 0.000 0.592 355 E N -1.218 118.756 120.200 -0.376 0.000 2.562 355 E HA 0.046 4.396 4.350 0.000 0.000 0.214 355 E C -0.311 176.264 176.600 -0.043 0.000 0.979 355 E CA -0.048 56.294 56.400 -0.097 0.000 1.002 355 E CB 0.153 29.900 29.700 0.079 0.000 1.048 355 E HN 0.290 nan 8.360 nan 0.000 0.488 356 Y N -0.340 119.923 120.300 -0.062 0.000 3.825 356 Y HA -0.281 4.269 4.550 0.000 0.000 0.221 356 Y C -0.398 175.471 175.900 -0.051 0.000 1.195 356 Y CA 0.715 58.771 58.100 -0.074 0.000 1.699 356 Y CB -2.126 36.305 38.460 -0.048 0.000 1.531 356 Y HN 0.001 nan 8.280 nan 0.000 0.640 357 K N 1.637 122.035 120.400 -0.003 0.000 2.206 357 K HA 0.136 4.456 4.320 0.000 0.000 0.268 357 K C 1.015 177.605 176.600 -0.017 0.000 1.111 357 K CA 0.164 56.460 56.287 0.015 0.000 0.955 357 K CB 0.278 32.791 32.500 0.022 0.000 1.406 357 K HN 0.567 nan 8.250 nan 0.000 0.427 358 E N 1.715 121.898 120.200 -0.029 0.000 2.409 358 E HA -0.196 4.154 4.350 0.000 0.000 0.198 358 E C 0.477 177.047 176.600 -0.050 0.000 1.024 358 E CA 1.094 57.430 56.400 -0.106 0.000 0.861 358 E CB 0.093 29.716 29.700 -0.128 0.000 0.788 358 E HN 0.503 nan 8.360 nan 0.000 0.521 359 D N 0.838 121.278 120.400 0.066 0.000 2.349 359 D HA -0.032 4.608 4.640 0.000 0.000 0.214 359 D C 0.175 176.599 176.300 0.208 0.000 1.063 359 D CA -0.159 53.950 54.000 0.181 0.000 0.847 359 D CB 0.229 41.092 40.800 0.105 0.000 0.933 359 D HN -0.005 nan 8.370 nan 0.000 0.513 360 S N 0.616 116.411 115.700 0.159 0.000 2.430 360 S HA 0.317 4.787 4.470 0.000 0.000 0.282 360 S C -0.295 174.424 174.600 0.199 0.000 1.186 360 S CA -0.468 57.805 58.200 0.122 0.000 1.060 360 S CB -0.086 63.156 63.200 0.069 0.000 0.966 360 S HN 0.412 nan 8.310 nan 0.000 0.501 361 K N 2.915 123.384 120.400 0.115 0.000 2.597 361 K HA 0.473 4.793 4.320 0.000 0.000 0.282 361 K C -1.731 174.860 176.600 -0.015 0.000 0.975 361 K CA -1.126 55.197 56.287 0.060 0.000 0.867 361 K CB 0.505 32.950 32.500 -0.090 0.000 1.465 361 K HN 0.374 nan 8.250 nan 0.000 0.417 362 L N 1.611 122.812 121.223 -0.036 0.000 2.326 362 L HA 0.351 4.691 4.340 0.000 0.000 0.278 362 L C -0.787 176.003 176.870 -0.134 0.000 1.092 362 L CA 0.353 55.103 54.840 -0.151 0.000 0.810 362 L CB 1.085 42.940 42.059 -0.340 0.000 1.153 362 L HN 0.736 nan 8.230 nan 0.000 0.439 363 D N 3.004 123.320 120.400 -0.141 0.000 2.347 363 D HA 0.080 4.720 4.640 0.000 0.000 0.235 363 D C -0.063 176.169 176.300 -0.112 0.000 1.149 363 D CA 0.146 54.111 54.000 -0.057 0.000 0.850 363 D CB 0.460 41.232 40.800 -0.046 0.000 1.061 363 D HN 0.485 nan 8.370 nan 0.000 0.487 364 Y N 2.109 122.378 120.300 -0.052 0.000 2.477 364 Y HA 0.143 4.693 4.550 0.000 0.000 0.303 364 Y C 0.429 176.304 175.900 -0.042 0.000 1.202 364 Y CA -0.115 57.957 58.100 -0.047 0.000 1.282 364 Y CB -0.466 37.963 38.460 -0.052 0.000 1.071 364 Y HN 0.289 nan 8.280 nan 0.000 0.510 365 N N 0.201 118.936 118.700 0.059 0.000 2.487 365 N HA 0.163 4.903 4.740 0.000 0.000 0.292 365 N C -0.463 175.049 175.510 0.004 0.000 1.108 365 N CA -0.504 52.566 53.050 0.033 0.000 0.956 365 N CB 0.396 38.901 38.487 0.029 0.000 1.176 365 N HN 0.139 nan 8.380 nan 0.000 0.484 366 N N 0.072 118.775 118.700 0.004 0.000 2.758 366 N HA -0.179 4.561 4.740 0.000 0.000 0.248 366 N C -1.238 174.258 175.510 -0.024 0.000 1.076 366 N CA 0.104 53.151 53.050 -0.005 0.000 0.696 366 N CB -1.078 37.414 38.487 0.007 0.000 0.979 366 N HN 0.467 nan 8.380 nan 0.000 0.550 367 I N 1.598 122.147 120.570 -0.035 0.000 2.352 367 I HA 0.261 4.431 4.170 0.000 0.000 0.290 367 I C -1.572 174.513 176.117 -0.055 0.000 1.036 367 I CA -1.596 59.672 61.300 -0.053 0.000 1.336 367 I CB 0.667 38.633 38.000 -0.057 0.000 1.407 367 I HN -0.056 nan 8.210 nan 0.000 0.497 368 P HA 0.336 nan 4.420 nan 0.000 0.284 368 P C -0.955 176.303 177.300 -0.071 0.000 1.258 368 P CA -0.327 62.743 63.100 -0.050 0.000 0.824 368 P CB 1.583 33.268 31.700 -0.026 0.000 1.038 369 T N 0.468 114.971 114.554 -0.085 0.000 2.912 369 T HA 0.415 4.765 4.350 0.000 0.000 0.299 369 T C -0.739 173.891 174.700 -0.118 0.000 1.052 369 T CA -0.441 61.592 62.100 -0.111 0.000 0.996 369 T CB 1.488 70.272 68.868 -0.140 0.000 1.070 369 T HN 0.139 nan 8.240 nan 0.000 0.465 370 V N 2.672 122.470 119.914 -0.193 0.000 2.588 370 V HA 0.525 4.645 4.120 0.000 0.000 0.304 370 V C -0.540 175.285 176.094 -0.449 0.000 1.042 370 V CA -0.713 61.375 62.300 -0.353 0.000 0.877 370 V CB 2.087 33.576 31.823 -0.558 0.000 0.996 370 V HN 0.747 nan 8.190 nan 0.000 0.425 371 V N 5.385 125.067 119.914 -0.387 0.000 2.370 371 V HA 0.388 4.508 4.120 0.000 0.000 0.283 371 V C -0.225 175.572 176.094 -0.495 0.000 1.023 371 V CA -0.358 61.775 62.300 -0.278 0.000 0.857 371 V CB 1.297 33.050 31.823 -0.118 0.000 0.985 371 V HN 0.738 nan 8.190 nan 0.000 0.443 372 F N 4.053 123.828 119.950 -0.292 0.000 2.666 372 F HA 0.203 4.731 4.527 0.000 0.000 0.362 372 F C 1.419 177.026 175.800 -0.322 0.000 1.190 372 F CA -0.113 57.499 58.000 -0.646 0.000 1.328 372 F CB -0.299 38.058 39.000 -1.073 0.000 1.682 372 F HN 0.591 nan 8.300 nan 0.000 0.623 373 S N -0.725 114.924 115.700 -0.085 0.000 2.623 373 S HA 0.453 4.923 4.470 0.000 0.000 0.278 373 S C -0.425 174.152 174.600 -0.039 0.000 1.148 373 S CA -0.791 57.404 58.200 -0.007 0.000 1.028 373 S CB 0.935 64.135 63.200 -0.001 0.000 1.145 373 S HN 0.355 nan 8.310 nan 0.000 0.523 374 H N 1.085 120.300 119.070 0.242 0.000 2.887 374 H HA 0.454 5.010 4.556 0.000 0.000 0.300 374 H C -2.757 172.642 175.328 0.119 0.000 1.038 374 H CA -1.459 54.704 56.048 0.191 0.000 1.352 374 H CB 0.852 30.674 29.762 0.100 0.000 1.473 374 H HN 0.429 nan 8.280 nan 0.000 0.503 375 P HA 0.082 nan 4.420 nan 0.000 0.272 375 P C -2.402 174.975 177.300 0.128 0.000 1.240 375 P CA -1.236 61.974 63.100 0.183 0.000 0.791 375 P CB 0.269 32.048 31.700 0.132 0.000 0.978 376 P HA 0.182 nan 4.420 nan 0.000 0.272 376 P C -0.561 176.687 177.300 -0.086 0.000 1.240 376 P CA 0.321 63.388 63.100 -0.056 0.000 0.791 376 P CB 0.678 32.282 31.700 -0.160 0.000 0.978 377 I N 0.289 120.763 120.570 -0.161 0.000 2.441 377 I HA 0.536 4.706 4.170 0.000 0.000 0.295 377 I C 0.697 176.758 176.117 -0.093 0.000 0.994 377 I CA -0.433 60.820 61.300 -0.077 0.000 1.144 377 I CB 2.050 40.023 38.000 -0.044 0.000 1.314 377 I HN 0.352 nan 8.210 nan 0.000 0.445 378 G N 2.526 111.316 108.800 -0.016 0.000 2.590 378 G HA2 0.614 4.574 3.960 0.000 0.000 0.310 378 G HA3 0.614 4.574 3.960 0.000 0.000 0.310 378 G C -1.196 173.729 174.900 0.041 0.000 1.347 378 G CA -0.353 44.736 45.100 -0.017 0.000 0.963 378 G HN 0.462 nan 8.290 nan 0.000 0.494 379 T N -0.118 114.451 114.554 0.026 0.000 2.956 379 T HA 0.639 4.989 4.350 0.000 0.000 0.312 379 T C -1.639 173.032 174.700 -0.048 0.000 1.151 379 T CA -0.484 61.634 62.100 0.029 0.000 1.024 379 T CB 1.877 70.824 68.868 0.131 0.000 1.140 379 T HN 1.123 nan 8.240 nan 0.000 0.473 380 V N 4.190 124.043 119.914 -0.101 0.000 2.891 380 V HA 0.829 4.949 4.120 0.000 0.000 0.304 380 V C 0.293 176.331 176.094 -0.092 0.000 1.171 380 V CA 1.089 63.344 62.300 -0.075 0.000 0.943 380 V CB 1.113 32.915 31.823 -0.035 0.000 1.037 380 V HN 1.785 nan 8.190 nan 0.000 0.427 381 G N 4.781 113.561 108.800 -0.034 0.000 2.568 381 G HA2 -0.125 3.835 3.960 0.000 0.000 0.222 381 G HA3 -0.125 3.835 3.960 0.000 0.000 0.222 381 G C -0.769 174.169 174.900 0.063 0.000 1.321 381 G CA -0.213 44.888 45.100 0.002 0.000 0.893 381 G HN 1.245 nan 8.290 nan 0.000 0.569 382 L N 1.329 122.611 121.223 0.098 0.000 2.395 382 L HA 0.553 4.893 4.340 0.000 0.000 0.269 382 L C 1.676 178.695 176.870 0.247 0.000 1.133 382 L CA -0.162 54.759 54.840 0.134 0.000 0.812 382 L CB 1.177 43.316 42.059 0.134 0.000 1.125 382 L HN 1.031 nan 8.230 nan 0.000 0.452 383 T N -2.755 111.862 114.554 0.106 0.000 2.816 383 T HA 0.092 4.442 4.350 0.000 0.000 0.282 383 T C 0.880 175.607 174.700 0.044 0.000 0.993 383 T CA -0.582 61.492 62.100 -0.043 0.000 0.994 383 T CB 1.371 70.134 68.868 -0.175 0.000 1.025 383 T HN 0.756 nan 8.240 nan 0.000 0.529 384 E N 0.107 120.311 120.200 0.006 0.000 2.118 384 E HA -0.215 4.135 4.350 0.000 0.000 0.195 384 E C 1.169 177.792 176.600 0.039 0.000 0.992 384 E CA 1.564 57.987 56.400 0.038 0.000 0.804 384 E CB -0.157 29.551 29.700 0.014 0.000 0.741 384 E HN 0.686 nan 8.360 nan 0.000 0.458 385 D N 0.284 120.692 120.400 0.014 0.000 2.178 385 D HA -0.121 4.519 4.640 0.000 0.000 0.202 385 D C 1.575 177.905 176.300 0.050 0.000 0.974 385 D CA 0.909 54.923 54.000 0.024 0.000 0.841 385 D CB -0.075 40.724 40.800 -0.003 0.000 0.953 385 D HN 0.346 nan 8.370 nan 0.000 0.478 386 E N 0.352 120.577 120.200 0.041 0.000 2.107 386 E HA -0.014 4.336 4.350 0.000 0.000 0.191 386 E C 2.035 178.699 176.600 0.107 0.000 0.982 386 E CA 0.794 57.226 56.400 0.054 0.000 0.809 386 E CB 0.037 29.751 29.700 0.024 0.000 0.756 386 E HN 0.185 nan 8.360 nan 0.000 0.459 387 A N 1.107 124.013 122.820 0.143 0.000 1.929 387 A HA -0.118 4.202 4.320 0.000 0.000 0.216 387 A C 2.142 179.868 177.584 0.237 0.000 1.176 387 A CA 0.799 52.993 52.037 0.261 0.000 0.628 387 A CB -0.449 18.701 19.000 0.249 0.000 0.816 387 A HN 0.105 nan 8.150 nan 0.000 0.444 388 I N -1.074 119.583 120.570 0.145 0.000 2.142 388 I HA -0.291 3.879 4.170 0.000 0.000 0.240 388 I C 2.641 178.811 176.117 0.087 0.000 1.078 388 I CA 1.759 63.124 61.300 0.108 0.000 1.343 388 I CB -0.530 37.514 38.000 0.073 0.000 1.046 388 I HN 0.558 nan 8.210 nan 0.000 0.405 389 H N 1.858 120.931 119.070 0.005 0.000 2.352 389 H HA -0.237 4.319 4.556 0.000 0.000 0.299 389 H C 2.178 177.465 175.328 -0.068 0.000 1.097 389 H CA 2.155 58.187 56.048 -0.026 0.000 1.311 389 H CB 0.083 29.825 29.762 -0.035 0.000 1.377 389 H HN 0.267 nan 8.280 nan 0.000 0.504 390 K N -0.701 119.633 120.400 -0.110 0.000 2.167 390 K HA -0.114 4.206 4.320 0.000 0.000 0.203 390 K C 1.086 177.400 176.600 -0.476 0.000 1.052 390 K CA 1.220 57.294 56.287 -0.354 0.000 0.956 390 K CB 0.121 32.354 32.500 -0.445 0.000 0.735 390 K HN 0.254 nan 8.250 nan 0.000 0.451 391 Y N -0.746 119.528 120.300 -0.044 0.000 2.444 391 Y HA 0.327 4.877 4.550 0.000 0.000 0.252 391 Y C 0.448 176.321 175.900 -0.045 0.000 1.091 391 Y CA 0.143 58.220 58.100 -0.038 0.000 1.276 391 Y CB 1.527 39.977 38.460 -0.017 0.000 1.170 391 Y HN 0.156 nan 8.280 nan 0.000 0.517 392 G N 0.813 109.666 108.800 0.088 0.000 3.055 392 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 392 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 392 G C 0.363 175.293 174.900 0.049 0.000 1.087 392 G CA -0.391 44.732 45.100 0.037 0.000 0.779 392 G HN 0.027 nan 8.290 nan 0.000 0.599 393 I N 1.569 122.155 120.570 0.027 0.000 2.181 393 I HA -0.262 3.908 4.170 0.000 0.000 0.247 393 I C 2.897 179.019 176.117 0.008 0.000 1.081 393 I CA 2.693 64.004 61.300 0.018 0.000 1.340 393 I CB -0.657 37.348 38.000 0.009 0.000 1.036 393 I HN 0.938 nan 8.210 nan 0.000 0.417 394 E N 0.850 121.053 120.200 0.006 0.000 2.209 394 E HA -0.232 4.118 4.350 0.000 0.000 0.196 394 E C 0.896 177.492 176.600 -0.006 0.000 0.993 394 E CA 1.282 57.681 56.400 -0.002 0.000 0.819 394 E CB -0.508 29.192 29.700 0.000 0.000 0.745 394 E HN 0.562 nan 8.360 nan 0.000 0.477 395 N N 0.735 119.439 118.700 0.007 0.000 2.235 395 N HA 0.120 4.860 4.740 0.000 0.000 0.209 395 N C -0.652 174.831 175.510 -0.045 0.000 1.122 395 N CA 0.055 53.098 53.050 -0.012 0.000 0.845 395 N CB 1.588 40.085 38.487 0.016 0.000 1.004 395 N HN -0.024 nan 8.380 nan 0.000 0.499 396 V N 1.292 121.190 119.914 -0.027 0.000 2.409 396 V HA 0.294 4.414 4.120 0.000 0.000 0.291 396 V C -0.135 175.917 176.094 -0.070 0.000 1.020 396 V CA -0.728 61.546 62.300 -0.042 0.000 0.848 396 V CB 2.055 33.888 31.823 0.016 0.000 0.990 396 V HN -0.085 nan 8.190 nan 0.000 0.430 397 K N 3.573 123.912 120.400 -0.103 0.000 2.345 397 K HA 0.725 5.045 4.320 0.000 0.000 0.255 397 K C -0.284 176.189 176.600 -0.213 0.000 0.934 397 K CA -0.269 55.907 56.287 -0.184 0.000 0.801 397 K CB 1.803 34.181 32.500 -0.203 0.000 1.137 397 K HN 0.841 nan 8.250 nan 0.000 0.424 398 T N 0.373 114.761 114.554 -0.276 0.000 2.912 398 T HA 0.619 4.969 4.350 0.000 0.000 0.288 398 T C -0.887 173.604 174.700 -0.348 0.000 1.030 398 T CA -0.590 61.399 62.100 -0.185 0.000 1.020 398 T CB 0.694 69.519 68.868 -0.071 0.000 1.056 398 T HN 0.349 nan 8.240 nan 0.000 0.480 399 Y N 0.622 120.898 120.300 -0.040 0.000 2.442 399 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 399 Y C 0.446 176.335 175.900 -0.019 0.000 0.976 399 Y CA -0.570 57.508 58.100 -0.035 0.000 1.040 399 Y CB 2.625 41.047 38.460 -0.062 0.000 1.228 399 Y HN 1.150 nan 8.280 nan 0.000 0.451 400 S N 0.573 116.361 115.700 0.146 0.000 2.638 400 S HA 0.876 5.346 4.470 0.000 0.000 0.274 400 S C -1.050 173.620 174.600 0.116 0.000 1.157 400 S CA -0.799 57.467 58.200 0.110 0.000 0.826 400 S CB 2.382 65.630 63.200 0.082 0.000 1.139 400 S HN 0.640 nan 8.310 nan 0.000 0.474 401 T N -0.056 114.579 114.554 0.136 0.000 2.889 401 T HA 0.730 5.080 4.350 0.000 0.000 0.315 401 T C -1.835 173.004 174.700 0.233 0.000 1.291 401 T CA -0.312 61.896 62.100 0.180 0.000 1.028 401 T CB 1.730 70.708 68.868 0.184 0.000 1.235 401 T HN 1.130 nan 8.240 nan 0.000 0.491 402 S N 2.528 118.386 115.700 0.263 0.000 2.619 402 S HA 0.840 5.310 4.470 0.000 0.000 0.280 402 S C -1.522 173.269 174.600 0.318 0.000 1.150 402 S CA -0.680 57.640 58.200 0.199 0.000 0.978 402 S CB 0.224 63.487 63.200 0.104 0.000 1.041 402 S HN 0.713 nan 8.310 nan 0.000 0.485 403 F N 0.238 120.227 119.950 0.065 0.000 2.711 403 F HA 0.718 5.245 4.527 0.000 0.000 0.313 403 F C -0.761 175.094 175.800 0.092 0.000 1.141 403 F CA -0.939 57.105 58.000 0.073 0.000 0.941 403 F CB 0.979 40.025 39.000 0.076 0.000 1.349 403 F HN 0.255 nan 8.300 nan 0.000 0.464 404 T N 2.596 117.286 114.554 0.227 0.000 2.743 404 T HA 0.487 4.837 4.350 0.000 0.000 0.292 404 T C -2.666 172.203 174.700 0.282 0.000 0.972 404 T CA -1.091 61.097 62.100 0.146 0.000 0.967 404 T CB 0.994 69.947 68.868 0.143 0.000 0.926 404 T HN 0.322 nan 8.240 nan 0.000 0.459 405 P HA 0.069 nan 4.420 nan 0.000 0.265 405 P C 1.124 178.602 177.300 0.297 0.000 1.187 405 P CA -0.111 63.182 63.100 0.322 0.000 0.766 405 P CB 0.463 32.309 31.700 0.244 0.000 0.820 406 M N 3.088 122.843 119.600 0.260 0.000 2.337 406 M HA -0.252 4.228 4.480 0.000 0.000 0.261 406 M C 1.534 177.915 176.300 0.135 0.000 1.067 406 M CA 1.745 57.148 55.300 0.170 0.000 1.074 406 M CB -0.437 32.238 32.600 0.125 0.000 1.395 406 M HN 0.420 nan 8.290 nan 0.000 0.431 407 Y N -0.078 120.241 120.300 0.032 0.000 2.274 407 Y HA -0.261 4.289 4.550 0.000 0.000 0.290 407 Y C 1.758 177.638 175.900 -0.034 0.000 1.145 407 Y CA 1.827 59.907 58.100 -0.032 0.000 1.203 407 Y CB -0.309 38.035 38.460 -0.193 0.000 0.984 407 Y HN 0.327 nan 8.280 nan 0.000 0.533 408 H N -0.346 118.775 119.070 0.085 0.000 2.533 408 H HA 0.319 4.875 4.556 0.000 0.000 0.271 408 H C 2.053 177.351 175.328 -0.051 0.000 1.000 408 H CA 0.476 56.525 56.048 0.003 0.000 1.149 408 H CB -0.120 29.722 29.762 0.133 0.000 1.375 408 H HN 0.522 nan 8.280 nan 0.000 0.582 409 A N 0.961 123.797 122.820 0.027 0.000 2.019 409 A HA -0.093 4.227 4.320 0.000 0.000 0.219 409 A C 2.070 179.606 177.584 -0.080 0.000 1.164 409 A CA 1.698 53.734 52.037 -0.003 0.000 0.644 409 A CB -0.326 18.673 19.000 -0.003 0.000 0.805 409 A HN 0.273 nan 8.150 nan 0.000 0.449 410 V N -2.589 117.207 119.914 -0.198 0.000 3.176 410 V HA 0.316 4.436 4.120 0.000 0.000 0.332 410 V C 0.275 176.195 176.094 -0.291 0.000 1.414 410 V CA 0.450 62.580 62.300 -0.283 0.000 1.133 410 V CB -0.783 30.768 31.823 -0.453 0.000 1.088 410 V HN 0.488 nan 8.190 nan 0.000 0.473 411 T N -3.163 111.297 114.554 -0.156 0.000 2.912 411 T HA 0.516 4.866 4.350 0.000 0.000 0.288 411 T C 0.430 175.139 174.700 0.015 0.000 1.030 411 T CA -0.554 61.517 62.100 -0.049 0.000 1.020 411 T CB 2.411 71.334 68.868 0.092 0.000 1.056 411 T HN 0.165 nan 8.240 nan 0.000 0.480 412 K N -0.030 120.386 120.400 0.025 0.000 2.228 412 K HA 0.092 4.412 4.320 0.000 0.000 0.202 412 K C 1.276 177.887 176.600 0.019 0.000 1.051 412 K CA 0.348 56.645 56.287 0.016 0.000 0.960 412 K CB 0.158 32.667 32.500 0.016 0.000 0.743 412 K HN 0.468 nan 8.250 nan 0.000 0.458 413 R N 1.631 122.167 120.500 0.060 0.000 2.441 413 R HA 0.085 4.426 4.340 0.000 0.000 0.284 413 R C -0.751 175.500 176.300 -0.083 0.000 1.070 413 R CA -0.002 56.119 56.100 0.036 0.000 1.047 413 R CB 0.553 30.934 30.300 0.135 0.000 1.016 413 R HN -0.192 nan 8.270 nan 0.000 0.477 414 K N 2.120 122.383 120.400 -0.229 0.000 2.477 414 K HA 0.383 4.703 4.320 0.000 0.000 0.255 414 K C -0.827 175.507 176.600 -0.444 0.000 0.952 414 K CA -0.736 55.239 56.287 -0.521 0.000 0.826 414 K CB 2.277 34.641 32.500 -0.226 0.000 1.331 414 K HN 0.873 nan 8.250 nan 0.000 0.437 415 T N -2.109 112.126 114.554 -0.531 0.000 2.865 415 T HA 0.558 4.908 4.350 0.000 0.000 0.294 415 T C -0.685 173.988 174.700 -0.044 0.000 1.119 415 T CA -0.889 61.139 62.100 -0.120 0.000 1.007 415 T CB 2.674 71.605 68.868 0.104 0.000 1.225 415 T HN 0.451 nan 8.240 nan 0.000 0.515 416 K N -0.655 119.728 120.400 -0.028 0.000 2.295 416 K HA 0.700 5.020 4.320 0.000 0.000 0.239 416 K C -1.502 175.009 176.600 -0.150 0.000 0.991 416 K CA -0.962 55.277 56.287 -0.080 0.000 0.845 416 K CB 2.182 34.645 32.500 -0.062 0.000 1.197 416 K HN 0.833 nan 8.250 nan 0.000 0.441 417 C N 3.372 122.449 119.300 -0.371 0.000 2.340 417 C HA 0.684 5.144 4.460 0.000 0.000 0.323 417 C C -1.043 173.728 174.990 -0.364 0.000 1.260 417 C CA -0.412 58.325 59.018 -0.468 0.000 1.464 417 C CB -0.073 27.099 27.740 -0.946 0.000 2.156 417 C HN 0.499 nan 8.230 nan 0.000 0.476 418 V N 5.198 125.039 119.914 -0.123 0.000 2.604 418 V HA 0.781 4.901 4.120 0.000 0.000 0.305 418 V C -0.612 175.515 176.094 0.055 0.000 1.043 418 V CA -0.617 61.680 62.300 -0.005 0.000 0.888 418 V CB 1.575 33.405 31.823 0.011 0.000 0.995 418 V HN 0.946 nan 8.190 nan 0.000 0.429 419 M N 3.983 123.649 119.600 0.110 0.000 2.457 419 M HA 0.661 5.141 4.480 0.000 0.000 0.300 419 M C -0.918 175.433 176.300 0.086 0.000 1.141 419 M CA -0.545 54.813 55.300 0.097 0.000 0.901 419 M CB 2.890 35.563 32.600 0.121 0.000 1.687 419 M HN 0.852 nan 8.290 nan 0.000 0.449 420 K N 2.907 123.347 120.400 0.067 0.000 2.513 420 K HA 0.631 4.951 4.320 0.000 0.000 0.251 420 K C -1.968 174.643 176.600 0.020 0.000 0.939 420 K CA -0.504 55.831 56.287 0.080 0.000 0.793 420 K CB 2.389 34.975 32.500 0.144 0.000 1.241 420 K HN 0.854 nan 8.250 nan 0.000 0.431 421 M N 5.365 124.974 119.600 0.014 0.000 2.227 421 M HA 0.360 4.840 4.480 0.000 0.000 0.335 421 M C -1.571 174.738 176.300 0.015 0.000 1.053 421 M CA -0.858 54.406 55.300 -0.060 0.000 0.973 421 M CB 1.575 34.098 32.600 -0.128 0.000 1.623 421 M HN 0.372 nan 8.290 nan 0.000 0.434 422 V N 5.236 125.139 119.914 -0.019 0.000 2.328 422 V HA 0.364 4.484 4.120 0.000 0.000 0.278 422 V C -0.450 175.625 176.094 -0.031 0.000 1.021 422 V CA -0.574 61.734 62.300 0.013 0.000 0.838 422 V CB 0.743 32.612 31.823 0.076 0.000 0.999 422 V HN 0.963 nan 8.190 nan 0.000 0.447 423 C N 4.073 123.356 119.300 -0.029 0.000 2.397 423 C HA 0.945 5.406 4.460 0.000 0.000 0.343 423 C C 0.627 175.534 174.990 -0.139 0.000 1.188 423 C CA -0.640 58.339 59.018 -0.065 0.000 1.992 423 C CB 1.122 28.870 27.740 0.013 0.000 2.358 423 C HN 0.967 nan 8.230 nan 0.000 0.518 424 A N 2.787 125.463 122.820 -0.240 0.000 2.401 424 A HA 0.832 5.152 4.320 0.000 0.000 0.310 424 A C -0.321 177.071 177.584 -0.321 0.000 1.075 424 A CA -0.380 51.394 52.037 -0.439 0.000 0.746 424 A CB 0.434 18.781 19.000 -1.088 0.000 1.277 424 A HN 1.150 nan 8.150 nan 0.000 0.425 425 N N -0.020 118.523 118.700 -0.262 0.000 6.799 425 N HA -0.211 4.529 4.740 0.000 0.000 0.418 425 N C 0.889 176.351 175.510 -0.080 0.000 0.942 425 N CA 0.791 53.758 53.050 -0.138 0.000 1.476 425 N CB -0.126 38.286 38.487 -0.125 0.000 0.802 425 N HN 0.849 nan 8.380 nan 0.000 0.350 426 K N 1.367 121.740 120.400 -0.046 0.000 2.074 426 K HA -0.247 4.073 4.320 0.000 0.000 0.209 426 K C 1.446 178.035 176.600 -0.019 0.000 1.048 426 K CA 2.124 58.396 56.287 -0.025 0.000 0.926 426 K CB -0.177 32.315 32.500 -0.014 0.000 0.713 426 K HN 0.643 nan 8.250 nan 0.000 0.444 427 E N 1.135 121.321 120.200 -0.025 0.000 2.478 427 E HA -0.143 4.207 4.350 0.000 0.000 0.198 427 E C -0.515 176.074 176.600 -0.018 0.000 1.046 427 E CA 0.549 56.939 56.400 -0.016 0.000 0.870 427 E CB -0.415 29.277 29.700 -0.013 0.000 0.818 427 E HN 0.374 nan 8.360 nan 0.000 0.527 428 E N 1.090 121.269 120.200 -0.034 0.000 2.246 428 E HA -0.205 4.145 4.350 0.000 0.000 0.211 428 E C -0.416 176.153 176.600 -0.051 0.000 1.278 428 E CA 0.574 56.955 56.400 -0.031 0.000 0.694 428 E CB -1.385 28.328 29.700 0.022 0.000 1.166 428 E HN 0.329 nan 8.360 nan 0.000 0.370 429 K N 0.925 121.278 120.400 -0.078 0.000 2.412 429 K HA 0.170 4.490 4.320 0.000 0.000 0.281 429 K C -0.012 176.538 176.600 -0.084 0.000 1.027 429 K CA -0.258 55.991 56.287 -0.064 0.000 0.989 429 K CB 0.779 33.235 32.500 -0.074 0.000 0.935 429 K HN 0.002 nan 8.250 nan 0.000 0.475 430 V N 6.652 126.526 119.914 -0.067 0.000 2.415 430 V HA -0.016 4.104 4.120 0.000 0.000 0.267 430 V C 0.984 177.047 176.094 -0.052 0.000 1.042 430 V CA -0.083 62.148 62.300 -0.116 0.000 1.000 430 V CB 0.689 32.384 31.823 -0.213 0.000 1.015 430 V HN 0.774 nan 8.190 nan 0.000 0.478 431 V N 2.034 121.918 119.914 -0.050 0.000 3.578 431 V HA 0.697 4.817 4.120 0.000 0.000 0.290 431 V C 0.708 176.807 176.094 0.008 0.000 1.376 431 V CA 0.603 62.910 62.300 0.013 0.000 1.083 431 V CB 0.213 32.080 31.823 0.073 0.000 0.911 431 V HN 0.830 nan 8.190 nan 0.000 0.433 432 G N 0.193 108.956 108.800 -0.061 0.000 2.752 432 G HA2 0.671 4.632 3.960 0.000 0.000 0.298 432 G HA3 0.671 4.632 3.960 0.000 0.000 0.298 432 G C -1.663 173.021 174.900 -0.361 0.000 1.434 432 G CA -0.585 44.420 45.100 -0.157 0.000 1.004 432 G HN 0.172 nan 8.290 nan 0.000 0.560 433 I N 2.391 122.601 120.570 -0.599 0.000 2.533 433 I HA 0.471 4.641 4.170 0.000 0.000 0.290 433 I C -0.986 174.676 176.117 -0.759 0.000 1.056 433 I CA -0.916 60.068 61.300 -0.527 0.000 1.057 433 I CB 2.504 40.339 38.000 -0.275 0.000 1.240 433 I HN 0.428 nan 8.210 nan 0.000 0.423 434 H N 7.694 126.751 119.070 -0.022 0.000 2.771 434 H HA 0.739 5.295 4.556 0.000 0.000 0.361 434 H C -0.918 174.417 175.328 0.011 0.000 1.108 434 H CA -0.763 55.290 56.048 0.009 0.000 1.201 434 H CB 2.271 32.049 29.762 0.026 0.000 1.681 434 H HN 0.585 nan 8.280 nan 0.000 0.534 435 M N 0.922 120.592 119.600 0.116 0.000 2.534 435 M HA 0.468 4.948 4.480 0.000 0.000 0.280 435 M C -1.806 174.527 176.300 0.054 0.000 1.217 435 M CA -0.884 54.459 55.300 0.071 0.000 0.893 435 M CB 3.535 36.160 32.600 0.041 0.000 1.730 435 M HN 0.453 nan 8.290 nan 0.000 0.483 436 Q N 0.910 120.728 119.800 0.031 0.000 2.289 436 Q HA 0.818 5.158 4.340 0.000 0.000 0.270 436 Q C -1.262 174.737 176.000 -0.002 0.000 1.038 436 Q CA -0.206 55.606 55.803 0.014 0.000 0.812 436 Q CB 2.798 31.541 28.738 0.009 0.000 1.300 436 Q HN 1.236 nan 8.270 nan 0.000 0.427 437 G N 1.869 110.681 108.800 0.019 0.000 2.328 437 G HA2 0.165 4.125 3.960 0.000 0.000 0.299 437 G HA3 0.165 4.125 3.960 0.000 0.000 0.299 437 G C -1.626 173.320 174.900 0.076 0.000 1.435 437 G CA -1.101 44.011 45.100 0.019 0.000 0.865 437 G HN 0.608 nan 8.290 nan 0.000 0.601 438 L N 1.235 122.515 121.223 0.095 0.000 2.559 438 L HA 0.341 4.681 4.340 0.000 0.000 0.274 438 L C 1.745 178.686 176.870 0.119 0.000 1.205 438 L CA 1.775 56.685 54.840 0.117 0.000 0.907 438 L CB 0.553 42.657 42.059 0.076 0.000 1.153 438 L HN 1.967 nan 8.230 nan 0.000 0.490 439 G N 1.720 110.607 108.800 0.145 0.000 2.176 439 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 439 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 439 G C 0.825 175.798 174.900 0.122 0.000 0.979 439 G CA 0.171 45.354 45.100 0.138 0.000 0.641 439 G HN 0.718 nan 8.290 nan 0.000 0.530 440 C N 1.855 121.214 119.300 0.099 0.000 2.437 440 C HA 0.056 4.516 4.460 0.000 0.000 0.283 440 C C 2.689 177.685 174.990 0.011 0.000 1.424 440 C CA 1.278 60.334 59.018 0.064 0.000 1.782 440 C CB -0.721 27.041 27.740 0.037 0.000 1.833 440 C HN 0.774 nan 8.230 nan 0.000 0.532 441 D N 0.940 121.332 120.400 -0.014 0.000 2.144 441 D HA -0.147 4.494 4.640 0.000 0.000 0.200 441 D C 1.497 177.805 176.300 0.014 0.000 0.978 441 D CA 1.321 55.262 54.000 -0.098 0.000 0.833 441 D CB -0.530 40.209 40.800 -0.102 0.000 0.961 441 D HN 0.416 nan 8.370 nan 0.000 0.470 442 E N -0.502 119.742 120.200 0.075 0.000 2.472 442 E HA 0.111 4.461 4.350 0.000 0.000 0.196 442 E C 1.853 178.493 176.600 0.068 0.000 1.033 442 E CA -0.151 56.294 56.400 0.075 0.000 0.886 442 E CB 0.260 30.013 29.700 0.089 0.000 0.944 442 E HN 0.397 nan 8.360 nan 0.000 0.492 443 M N 0.194 119.851 119.600 0.095 0.000 2.388 443 M HA -0.029 4.451 4.480 0.000 0.000 0.265 443 M C 1.897 178.319 176.300 0.203 0.000 1.088 443 M CA 0.495 55.886 55.300 0.151 0.000 1.134 443 M CB 0.213 32.938 32.600 0.210 0.000 1.384 443 M HN 0.097 nan 8.290 nan 0.000 0.447 444 L N 0.698 122.012 121.223 0.151 0.000 2.056 444 L HA -0.186 4.154 4.340 0.000 0.000 0.207 444 L C 2.292 179.231 176.870 0.115 0.000 1.078 444 L CA 1.913 56.853 54.840 0.168 0.000 0.749 444 L CB -0.771 41.331 42.059 0.073 0.000 0.901 444 L HN 0.326 nan 8.230 nan 0.000 0.433 445 Q N -0.293 119.532 119.800 0.041 0.000 2.118 445 Q HA -0.210 4.131 4.340 0.000 0.000 0.211 445 Q C 2.088 178.071 176.000 -0.029 0.000 0.998 445 Q CA 2.465 58.270 55.803 0.005 0.000 0.872 445 Q CB -0.996 27.736 28.738 -0.009 0.000 0.925 445 Q HN 0.566 nan 8.270 nan 0.000 0.414 446 G N -1.453 107.284 108.800 -0.106 0.000 2.422 446 G HA2 -0.219 3.742 3.960 0.000 0.000 0.218 446 G HA3 -0.219 3.742 3.960 0.000 0.000 0.218 446 G C 0.968 175.731 174.900 -0.229 0.000 1.146 446 G CA 0.736 45.705 45.100 -0.218 0.000 0.769 446 G HN 0.383 nan 8.290 nan 0.000 0.547 447 F N 1.596 121.532 119.950 -0.022 0.000 2.325 447 F HA 0.191 4.718 4.527 0.000 0.000 0.299 447 F C 2.897 178.719 175.800 0.035 0.000 1.090 447 F CA 0.471 58.476 58.000 0.009 0.000 1.392 447 F CB -0.295 38.763 39.000 0.097 0.000 1.053 447 F HN 0.230 nan 8.300 nan 0.000 0.521 448 A N -0.193 122.727 122.820 0.166 0.000 1.969 448 A HA -0.087 4.233 4.320 0.000 0.000 0.218 448 A C 2.337 179.952 177.584 0.051 0.000 1.169 448 A CA 1.648 53.740 52.037 0.093 0.000 0.635 448 A CB -1.109 17.919 19.000 0.048 0.000 0.810 448 A HN 0.167 nan 8.150 nan 0.000 0.445 449 V N -0.113 119.810 119.914 0.015 0.000 2.343 449 V HA -0.240 3.881 4.120 0.000 0.000 0.247 449 V C 3.041 179.138 176.094 0.005 0.000 1.051 449 V CA 1.878 64.172 62.300 -0.011 0.000 1.036 449 V CB -1.289 30.505 31.823 -0.048 0.000 0.654 449 V HN 0.597 nan 8.190 nan 0.000 0.451 450 A N -0.193 122.634 122.820 0.012 0.000 1.902 450 A HA -0.157 4.163 4.320 0.000 0.000 0.217 450 A C 2.384 180.040 177.584 0.121 0.000 1.181 450 A CA 2.112 54.167 52.037 0.030 0.000 0.623 450 A CB -0.678 18.297 19.000 -0.042 0.000 0.818 450 A HN 0.339 nan 8.150 nan 0.000 0.443 451 V N -0.023 119.990 119.914 0.165 0.000 2.427 451 V HA -0.177 3.943 4.120 0.000 0.000 0.248 451 V C 2.505 178.647 176.094 0.079 0.000 1.051 451 V CA 2.261 64.648 62.300 0.145 0.000 1.048 451 V CB -0.522 31.375 31.823 0.124 0.000 0.666 451 V HN 0.580 nan 8.190 nan 0.000 0.456 452 K N 0.130 120.562 120.400 0.054 0.000 2.283 452 K HA -0.028 4.292 4.320 0.000 0.000 0.202 452 K C 1.811 178.427 176.600 0.026 0.000 1.048 452 K CA 1.502 57.806 56.287 0.028 0.000 0.948 452 K CB -0.285 32.220 32.500 0.009 0.000 0.742 452 K HN 0.410 nan 8.250 nan 0.000 0.458 453 M N -1.140 118.479 119.600 0.032 0.000 2.561 453 M HA 0.155 4.635 4.480 0.000 0.000 0.238 453 M C 0.546 176.868 176.300 0.038 0.000 1.131 453 M CA 0.692 56.007 55.300 0.025 0.000 1.046 453 M CB 0.531 33.140 32.600 0.015 0.000 1.532 453 M HN 0.334 nan 8.290 nan 0.000 0.497 454 G N 1.537 110.370 108.800 0.055 0.000 2.212 454 G HA2 -0.156 3.805 3.960 0.000 0.000 0.255 454 G HA3 -0.156 3.805 3.960 0.000 0.000 0.255 454 G C 0.067 175.011 174.900 0.073 0.000 1.062 454 G CA -0.008 45.126 45.100 0.057 0.000 0.815 454 G HN 0.680 nan 8.290 nan 0.000 0.497 455 A N -0.033 122.860 122.820 0.121 0.000 2.466 455 A HA 0.754 5.074 4.320 0.000 0.000 0.238 455 A C 1.084 178.762 177.584 0.157 0.000 1.074 455 A CA 1.238 53.380 52.037 0.175 0.000 0.774 455 A CB 0.332 19.525 19.000 0.322 0.000 1.015 455 A HN 1.952 nan 8.150 nan 0.000 0.498 456 T N -1.090 113.549 114.554 0.140 0.000 2.949 456 T HA 0.470 4.820 4.350 0.000 0.000 0.287 456 T C 0.880 175.634 174.700 0.090 0.000 1.034 456 T CA -0.398 61.742 62.100 0.068 0.000 1.018 456 T CB 1.243 70.135 68.868 0.039 0.000 1.135 456 T HN 0.521 nan 8.240 nan 0.000 0.532 457 K N 0.793 121.180 120.400 -0.022 0.000 2.152 457 K HA 0.003 4.323 4.320 0.000 0.000 0.206 457 K C 2.282 178.897 176.600 0.026 0.000 1.048 457 K CA 1.893 58.126 56.287 -0.090 0.000 0.933 457 K CB -1.156 31.252 32.500 -0.154 0.000 0.721 457 K HN 0.731 nan 8.250 nan 0.000 0.447 458 A N 0.966 123.808 122.820 0.037 0.000 1.933 458 A HA -0.189 4.131 4.320 0.000 0.000 0.218 458 A C 1.771 179.404 177.584 0.082 0.000 1.175 458 A CA 2.001 54.064 52.037 0.043 0.000 0.628 458 A CB -0.620 18.396 19.000 0.027 0.000 0.814 458 A HN 0.450 nan 8.150 nan 0.000 0.444 459 D N -0.928 119.548 120.400 0.127 0.000 2.117 459 D HA -0.122 4.518 4.640 0.000 0.000 0.197 459 D C 1.640 178.011 176.300 0.118 0.000 0.987 459 D CA 1.139 55.203 54.000 0.106 0.000 0.829 459 D CB -0.353 40.513 40.800 0.110 0.000 0.961 459 D HN 0.448 nan 8.370 nan 0.000 0.460 460 F N 1.851 121.802 119.950 0.002 0.000 2.075 460 F HA -0.139 4.388 4.527 0.000 0.000 0.297 460 F C 2.210 178.008 175.800 -0.004 0.000 1.113 460 F CA 1.048 59.060 58.000 0.020 0.000 1.218 460 F CB -0.455 38.541 39.000 -0.006 0.000 0.984 460 F HN -0.153 nan 8.300 nan 0.000 0.472 461 D N -0.454 120.048 120.400 0.171 0.000 2.218 461 D HA -0.136 4.504 4.640 0.000 0.000 0.204 461 D C 1.513 177.835 176.300 0.035 0.000 0.976 461 D CA 0.902 54.939 54.000 0.062 0.000 0.853 461 D CB -0.451 40.353 40.800 0.007 0.000 0.939 461 D HN 0.230 nan 8.370 nan 0.000 0.481 462 N N -0.150 118.571 118.700 0.035 0.000 2.398 462 N HA -0.006 4.734 4.740 0.000 0.000 0.188 462 N C -0.297 175.212 175.510 -0.002 0.000 1.122 462 N CA 0.287 53.343 53.050 0.011 0.000 0.866 462 N CB 0.491 38.983 38.487 0.008 0.000 0.970 462 N HN 0.030 nan 8.380 nan 0.000 0.462 463 T N 0.818 115.369 114.554 -0.003 0.000 2.767 463 T HA 0.287 4.637 4.350 0.000 0.000 0.288 463 T C 0.525 175.221 174.700 -0.006 0.000 0.963 463 T CA -0.451 61.634 62.100 -0.024 0.000 1.019 463 T CB 2.214 71.044 68.868 -0.062 0.000 0.923 463 T HN -0.259 nan 8.240 nan 0.000 0.468 464 V N 3.274 123.181 119.914 -0.011 0.000 2.655 464 V HA 0.357 4.477 4.120 0.000 0.000 0.300 464 V C 0.961 177.060 176.094 0.008 0.000 1.044 464 V CA -0.466 61.833 62.300 -0.003 0.000 1.095 464 V CB 0.408 32.227 31.823 -0.007 0.000 0.952 464 V HN 1.097 nan 8.190 nan 0.000 0.485 465 A N 6.066 128.898 122.820 0.019 0.000 2.313 465 A HA 0.674 4.994 4.320 0.000 0.000 0.261 465 A C -0.279 177.336 177.584 0.051 0.000 1.090 465 A CA -0.385 51.677 52.037 0.042 0.000 0.807 465 A CB 0.182 19.208 19.000 0.043 0.000 1.055 465 A HN 0.742 nan 8.150 nan 0.000 0.492 466 I N 0.786 121.400 120.570 0.074 0.000 2.355 466 I HA 0.307 4.477 4.170 0.000 0.000 0.288 466 I C -0.391 175.805 176.117 0.133 0.000 0.999 466 I CA -0.138 61.209 61.300 0.078 0.000 1.163 466 I CB 1.353 39.382 38.000 0.049 0.000 1.316 466 I HN 0.799 nan 8.210 nan 0.000 0.454 467 H N 7.162 126.242 119.070 0.016 0.000 2.572 467 H HA 0.624 5.180 4.556 0.000 0.000 0.359 467 H C -2.490 172.851 175.328 0.021 0.000 1.134 467 H CA -1.775 54.283 56.048 0.017 0.000 1.187 467 H CB 1.768 31.535 29.762 0.008 0.000 1.597 467 H HN 0.317 nan 8.280 nan 0.000 0.524 468 P HA 0.291 nan 4.420 nan 0.000 0.297 468 P C -1.260 175.942 177.300 -0.163 0.000 1.342 468 P CA -0.584 62.140 63.100 -0.627 0.000 0.801 468 P CB 1.195 32.502 31.700 -0.655 0.000 0.920 469 T N -2.010 112.527 114.554 -0.028 0.000 2.816 469 T HA 0.381 4.731 4.350 0.000 0.000 0.299 469 T C 0.723 175.495 174.700 0.120 0.000 1.230 469 T CA -0.532 61.602 62.100 0.058 0.000 1.007 469 T CB 1.159 70.074 68.868 0.077 0.000 1.289 469 T HN -0.038 nan 8.240 nan 0.000 0.508 470 S N 0.533 116.344 115.700 0.186 0.000 2.406 470 S HA -0.021 4.449 4.470 0.000 0.000 0.224 470 S C 2.307 177.058 174.600 0.253 0.000 1.030 470 S CA 1.109 59.490 58.200 0.302 0.000 0.958 470 S CB -0.510 62.911 63.200 0.369 0.000 0.811 470 S HN 0.939 nan 8.310 nan 0.000 0.489 471 S N 2.643 118.476 115.700 0.222 0.000 2.440 471 S HA -0.206 4.264 4.470 0.000 0.000 0.238 471 S C 1.676 176.423 174.600 0.245 0.000 1.010 471 S CA 1.270 59.631 58.200 0.268 0.000 0.972 471 S CB -0.653 62.719 63.200 0.287 0.000 0.774 471 S HN 0.806 nan 8.310 nan 0.000 0.501 472 E N 1.126 121.425 120.200 0.165 0.000 2.338 472 E HA -0.146 4.204 4.350 0.000 0.000 0.197 472 E C 1.445 178.090 176.600 0.076 0.000 1.007 472 E CA 0.924 57.401 56.400 0.128 0.000 0.849 472 E CB -0.270 29.497 29.700 0.112 0.000 0.774 472 E HN 0.450 nan 8.360 nan 0.000 0.506 473 E N 1.085 121.306 120.200 0.035 0.000 2.204 473 E HA -0.086 4.264 4.350 0.000 0.000 0.194 473 E C 2.095 178.698 176.600 0.006 0.000 0.989 473 E CA 0.605 56.979 56.400 -0.042 0.000 0.824 473 E CB -0.115 29.507 29.700 -0.130 0.000 0.756 473 E HN 0.446 nan 8.360 nan 0.000 0.477 474 L N 0.737 121.982 121.223 0.036 0.000 2.376 474 L HA -0.063 4.278 4.340 0.000 0.000 0.219 474 L C 1.972 178.908 176.870 0.109 0.000 1.133 474 L CA 0.501 55.329 54.840 -0.021 0.000 0.816 474 L CB 0.070 41.958 42.059 -0.285 0.000 0.933 474 L HN 0.028 nan 8.230 nan 0.000 0.449 475 V N -5.318 114.687 119.914 0.152 0.000 3.578 475 V HA 0.137 4.257 4.120 0.000 0.000 0.290 475 V C 1.189 177.321 176.094 0.063 0.000 1.376 475 V CA 0.594 63.000 62.300 0.176 0.000 1.083 475 V CB -0.120 31.809 31.823 0.178 0.000 0.911 475 V HN 0.388 nan 8.190 nan 0.000 0.433 476 T N -1.744 112.818 114.554 0.014 0.000 3.339 476 T HA 0.494 4.844 4.350 0.000 0.000 0.292 476 T C 0.043 174.710 174.700 -0.054 0.000 1.012 476 T CA -0.262 61.823 62.100 -0.025 0.000 0.937 476 T CB -0.342 68.509 68.868 -0.029 0.000 1.164 476 T HN 0.307 nan 8.240 nan 0.000 0.509 477 L N 1.834 123.005 121.223 -0.086 0.000 2.380 477 L HA 0.556 4.896 4.340 0.000 0.000 0.273 477 L C 0.810 177.593 176.870 -0.145 0.000 1.138 477 L CA -0.397 54.381 54.840 -0.103 0.000 0.832 477 L CB 0.660 42.629 42.059 -0.149 0.000 1.124 477 L HN 0.187 nan 8.230 nan 0.000 0.454 478 R N 0.000 120.488 120.500 -0.020 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.122 56.100 0.037 0.000 0.921 478 R CB 0.000 30.312 30.300 0.021 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535