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 3pfd_1_C DATA FIRST_RESID 19 DATA SEQUENCE HIALREAIRA LAEKEIAPYA AEVDEKARFP EEALAALNSS GFSAIHVPEE DATA SEQUENCE YGGQGADSVA TCIVIEEVAR VDCSASLIPA VNKLGTMGLI LRGSEELKKQ DATA SEQUENCE VLPAVASGEA MASYALSERE AGSDAASMRT RAVADGDDWI LNGSKCWITN DATA SEQUENCE GGKSTWYTVM AVTDPDKGAN GISAFMVHKD DEGFTVGPKE RKLGIKGSPT DATA SEQUENCE TELYFENCRI PGDRIIGEPG TGFKTALATL DHTRPTIGAQ AVGIAQGALD DATA SEQUENCE AAIAYTKERK QFGRPVSDNQ GVQFMLADMA MKIEAARLMV YSAAARAERG DATA SEQUENCE XXDLGFISAA SKCFASDVAM EVTTDAVQLF GGYGYTQDFP VERMMRDAKI DATA SEQUENCE TQIYEGTNQI QRVVMSRALL 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.323 175.328 -0.008 0.000 0.993 19 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 19 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 20 I N 1.600 122.248 120.570 0.129 0.000 2.179 20 I HA 0.037 4.207 4.170 -0.001 0.000 0.242 20 I C 2.605 178.759 176.117 0.062 0.000 1.088 20 I CA 2.351 63.695 61.300 0.073 0.000 1.357 20 I CB -1.631 36.404 38.000 0.059 0.000 1.051 20 I HN 0.398 nan 8.210 nan 0.000 0.409 21 A N -0.234 122.628 122.820 0.070 0.000 1.933 21 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 21 A C 2.387 180.021 177.584 0.084 0.000 1.175 21 A CA 1.836 53.913 52.037 0.068 0.000 0.628 21 A CB -0.755 18.283 19.000 0.064 0.000 0.814 21 A HN 0.923 nan 8.150 nan 0.000 0.444 22 L N -0.250 121.033 121.223 0.101 0.000 1.994 22 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 22 L C 2.501 179.399 176.870 0.048 0.000 1.071 22 L CA 2.472 57.385 54.840 0.121 0.000 0.745 22 L CB -0.526 41.599 42.059 0.111 0.000 0.892 22 L HN 0.444 nan 8.230 nan 0.000 0.431 23 R N -0.438 120.066 120.500 0.008 0.000 2.103 23 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 23 R C 2.180 178.465 176.300 -0.025 0.000 1.142 23 R CA 2.162 58.246 56.100 -0.026 0.000 0.960 23 R CB -0.290 30.004 30.300 -0.010 0.000 0.858 23 R HN 0.574 nan 8.270 nan 0.000 0.439 24 E N -0.342 119.861 120.200 0.006 0.000 2.077 24 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 24 E C 1.967 178.566 176.600 -0.001 0.000 0.989 24 E CA 1.209 57.613 56.400 0.008 0.000 0.800 24 E CB -0.126 29.589 29.700 0.025 0.000 0.746 24 E HN 0.462 nan 8.360 nan 0.000 0.452 25 A N 1.207 124.040 122.820 0.022 0.000 1.873 25 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 25 A C 2.208 179.721 177.584 -0.118 0.000 1.186 25 A CA 1.103 53.165 52.037 0.041 0.000 0.616 25 A CB -0.437 18.682 19.000 0.198 0.000 0.823 25 A HN 0.229 nan 8.150 nan 0.000 0.442 26 I N -0.371 120.017 120.570 -0.302 0.000 2.315 26 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 26 I C 2.346 178.299 176.117 -0.274 0.000 1.117 26 I CA 1.548 62.514 61.300 -0.557 0.000 1.404 26 I CB -0.414 37.181 38.000 -0.675 0.000 1.071 26 I HN 0.382 nan 8.210 nan 0.000 0.419 27 R N 0.438 120.847 120.500 -0.152 0.000 2.091 27 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 27 R C 2.241 178.504 176.300 -0.063 0.000 1.136 27 R CA 1.589 57.638 56.100 -0.085 0.000 0.959 27 R CB -0.410 29.863 30.300 -0.045 0.000 0.856 27 R HN 0.456 nan 8.270 nan 0.000 0.437 28 A N 1.045 123.834 122.820 -0.051 0.000 1.877 28 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 28 A C 2.143 179.714 177.584 -0.021 0.000 1.186 28 A CA 1.305 53.330 52.037 -0.021 0.000 0.620 28 A CB -0.645 18.355 19.000 0.001 0.000 0.822 28 A HN 0.446 nan 8.150 nan 0.000 0.443 29 L N -0.595 120.602 121.223 -0.045 0.000 2.017 29 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 29 L C 2.816 179.668 176.870 -0.030 0.000 1.073 29 L CA 1.703 56.526 54.840 -0.028 0.000 0.745 29 L CB -0.363 41.664 42.059 -0.053 0.000 0.894 29 L HN 0.380 nan 8.230 nan 0.000 0.432 30 A N -0.604 122.175 122.820 -0.069 0.000 1.877 30 A HA -0.259 4.061 4.320 -0.001 0.000 0.216 30 A C 2.136 179.710 177.584 -0.018 0.000 1.186 30 A CA 1.988 53.998 52.037 -0.046 0.000 0.620 30 A CB -0.635 18.325 19.000 -0.067 0.000 0.822 30 A HN 0.592 nan 8.150 nan 0.000 0.443 31 E N -0.552 119.636 120.200 -0.020 0.000 2.106 31 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 31 E C 2.073 178.668 176.600 -0.007 0.000 0.984 31 E CA 1.240 57.633 56.400 -0.012 0.000 0.806 31 E CB -0.045 29.649 29.700 -0.010 0.000 0.750 31 E HN 0.605 nan 8.360 nan 0.000 0.458 32 K N 0.151 120.554 120.400 0.005 0.000 2.067 32 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 32 K C 1.799 178.426 176.600 0.046 0.000 1.048 32 K CA 0.789 57.086 56.287 0.017 0.000 0.954 32 K CB 0.282 32.797 32.500 0.025 0.000 0.737 32 K HN -0.051 nan 8.250 nan 0.000 0.444 33 E N -0.046 120.197 120.200 0.071 0.000 2.431 33 E HA 0.117 4.467 4.350 -0.001 0.000 0.200 33 E C 1.748 178.473 176.600 0.208 0.000 0.995 33 E CA 0.481 56.966 56.400 0.142 0.000 0.915 33 E CB 0.679 30.439 29.700 0.100 0.000 0.930 33 E HN 0.297 nan 8.360 nan 0.000 0.496 34 I N 0.211 120.857 120.570 0.127 0.000 3.443 34 I HA 0.088 4.258 4.170 -0.001 0.000 0.277 34 I C 2.315 178.494 176.117 0.103 0.000 1.169 34 I CA 0.548 61.928 61.300 0.134 0.000 1.419 34 I CB -0.181 37.844 38.000 0.043 0.000 1.331 34 I HN -0.100 nan 8.210 nan 0.000 0.458 35 A N 2.077 124.908 122.820 0.020 0.000 1.917 35 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 35 A C -0.128 177.395 177.584 -0.103 0.000 1.182 35 A CA 2.033 54.052 52.037 -0.029 0.000 0.633 35 A CB -2.027 16.954 19.000 -0.033 0.000 0.819 35 A HN 0.284 nan 8.150 nan 0.000 0.448 36 P HA -0.104 nan 4.420 nan 0.000 0.222 36 P C 0.381 177.343 177.300 -0.562 0.000 1.147 36 P CA 1.018 63.845 63.100 -0.456 0.000 0.790 36 P CB -0.128 31.166 31.700 -0.677 0.000 0.780 37 Y N -1.725 118.558 120.300 -0.029 0.000 2.458 37 Y HA 0.368 4.918 4.550 -0.001 0.000 0.254 37 Y C 2.363 178.237 175.900 -0.043 0.000 1.120 37 Y CA 0.110 58.190 58.100 -0.033 0.000 1.282 37 Y CB -1.107 37.335 38.460 -0.031 0.000 1.109 37 Y HN -0.134 nan 8.280 nan 0.000 0.526 38 A N 0.988 123.838 122.820 0.049 0.000 1.892 38 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 38 A C 2.472 180.049 177.584 -0.010 0.000 1.188 38 A CA 2.188 54.230 52.037 0.010 0.000 0.631 38 A CB -1.138 17.854 19.000 -0.013 0.000 0.822 38 A HN 0.410 nan 8.150 nan 0.000 0.447 39 A N -0.384 122.419 122.820 -0.029 0.000 1.883 39 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 39 A C 2.093 179.665 177.584 -0.019 0.000 1.186 39 A CA 1.988 54.002 52.037 -0.038 0.000 0.624 39 A CB -0.617 18.346 19.000 -0.061 0.000 0.822 39 A HN 0.720 nan 8.150 nan 0.000 0.444 40 E N -0.248 119.954 120.200 0.004 0.000 2.106 40 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 40 E C 1.857 178.473 176.600 0.027 0.000 0.984 40 E CA 1.257 57.671 56.400 0.024 0.000 0.806 40 E CB -0.175 29.560 29.700 0.058 0.000 0.750 40 E HN 0.280 nan 8.360 nan 0.000 0.458 41 V N 1.627 121.560 119.914 0.031 0.000 2.282 41 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 41 V C 2.199 178.292 176.094 -0.002 0.000 1.057 41 V CA 2.449 64.754 62.300 0.008 0.000 1.032 41 V CB -0.698 31.116 31.823 -0.016 0.000 0.645 41 V HN 0.464 nan 8.190 nan 0.000 0.447 42 D N -0.261 120.132 120.400 -0.011 0.000 2.123 42 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 42 D C 2.185 178.477 176.300 -0.014 0.000 0.976 42 D CA 1.576 55.566 54.000 -0.017 0.000 0.831 42 D CB -0.075 40.707 40.800 -0.031 0.000 0.974 42 D HN 0.479 nan 8.370 nan 0.000 0.469 43 E N 0.879 121.071 120.200 -0.015 0.000 2.072 43 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 43 E C 2.004 178.601 176.600 -0.005 0.000 0.985 43 E CA 1.215 57.605 56.400 -0.016 0.000 0.801 43 E CB -0.725 28.963 29.700 -0.019 0.000 0.750 43 E HN 0.180 nan 8.360 nan 0.000 0.452 44 K N -1.198 119.206 120.400 0.005 0.000 2.426 44 K HA 0.416 4.736 4.320 -0.001 0.000 0.193 44 K C 0.953 177.565 176.600 0.019 0.000 1.028 44 K CA 0.636 56.931 56.287 0.013 0.000 1.047 44 K CB 0.369 32.882 32.500 0.021 0.000 0.821 44 K HN 0.727 nan 8.250 nan 0.000 0.513 45 A N 2.494 125.324 122.820 0.017 0.000 2.519 45 A HA -0.239 4.081 4.320 -0.001 0.000 0.297 45 A C -0.023 177.589 177.584 0.046 0.000 1.472 45 A CA 1.278 53.331 52.037 0.027 0.000 0.739 45 A CB -1.812 17.203 19.000 0.026 0.000 1.096 45 A HN 0.552 nan 8.150 nan 0.000 0.414 46 R N -1.169 119.360 120.500 0.049 0.000 2.744 46 R HA 0.782 5.121 4.340 -0.001 0.000 0.279 46 R C -0.345 176.015 176.300 0.101 0.000 0.977 46 R CA -0.871 55.278 56.100 0.082 0.000 0.906 46 R CB 0.536 30.875 30.300 0.065 0.000 1.197 46 R HN 0.773 nan 8.270 nan 0.000 0.463 47 F N 3.930 123.886 119.950 0.010 0.000 2.623 47 F HA 0.132 4.658 4.527 -0.001 0.000 0.383 47 F C -1.528 174.273 175.800 0.002 0.000 1.077 47 F CA -1.305 56.700 58.000 0.009 0.000 1.268 47 F CB 0.765 39.768 39.000 0.005 0.000 1.053 47 F HN 0.525 nan 8.300 nan 0.000 0.571 48 P HA -0.012 nan 4.420 nan 0.000 0.241 48 P C 0.144 177.204 177.300 -0.401 0.000 1.760 48 P CA 0.256 63.064 63.100 -0.486 0.000 1.081 48 P CB 0.496 31.929 31.700 -0.444 0.000 1.975 49 E N 1.825 121.992 120.200 -0.054 0.000 2.077 49 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 49 E C 1.290 177.874 176.600 -0.027 0.000 0.989 49 E CA 1.517 57.995 56.400 0.130 0.000 0.800 49 E CB 0.046 29.825 29.700 0.132 0.000 0.746 49 E HN 0.448 nan 8.360 nan 0.000 0.452 50 E N 0.674 120.762 120.200 -0.187 0.000 2.051 50 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 50 E C 1.976 178.500 176.600 -0.126 0.000 0.991 50 E CA 1.321 57.553 56.400 -0.280 0.000 0.799 50 E CB -0.348 28.884 29.700 -0.782 0.000 0.748 50 E HN 0.265 nan 8.360 nan 0.000 0.449 51 A N 0.900 123.661 122.820 -0.099 0.000 1.883 51 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 51 A C 2.202 179.783 177.584 -0.004 0.000 1.186 51 A CA 1.499 53.512 52.037 -0.040 0.000 0.624 51 A CB -0.770 18.188 19.000 -0.070 0.000 0.822 51 A HN 0.267 nan 8.150 nan 0.000 0.444 52 L N -0.224 121.006 121.223 0.011 0.000 2.012 52 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 52 L C 2.723 179.644 176.870 0.086 0.000 1.073 52 L CA 2.365 57.267 54.840 0.103 0.000 0.748 52 L CB -0.825 41.396 42.059 0.271 0.000 0.891 52 L HN 0.362 nan 8.230 nan 0.000 0.431 53 A N -0.566 122.290 122.820 0.059 0.000 1.908 53 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 53 A C 2.439 180.053 177.584 0.050 0.000 1.181 53 A CA 2.121 54.185 52.037 0.044 0.000 0.627 53 A CB -1.244 17.765 19.000 0.016 0.000 0.818 53 A HN 0.605 nan 8.150 nan 0.000 0.445 54 A N -0.502 122.347 122.820 0.048 0.000 1.898 54 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 54 A C 2.188 179.837 177.584 0.107 0.000 1.181 54 A CA 1.411 53.490 52.037 0.070 0.000 0.620 54 A CB -0.562 18.476 19.000 0.063 0.000 0.819 54 A HN 0.461 nan 8.150 nan 0.000 0.442 55 L N -0.318 120.969 121.223 0.107 0.000 2.027 55 L HA -0.193 4.147 4.340 -0.001 0.000 0.206 55 L C 2.392 179.346 176.870 0.140 0.000 1.074 55 L CA 1.242 56.175 54.840 0.157 0.000 0.745 55 L CB -0.661 41.476 42.059 0.129 0.000 0.898 55 L HN 0.333 nan 8.230 nan 0.000 0.433 56 N N -0.140 118.620 118.700 0.099 0.000 2.069 56 N HA -0.174 4.566 4.740 -0.001 0.000 0.191 56 N C 2.099 177.642 175.510 0.054 0.000 1.031 56 N CA 1.883 54.977 53.050 0.073 0.000 0.852 56 N CB -0.361 38.166 38.487 0.067 0.000 1.018 56 N HN 0.375 nan 8.380 nan 0.000 0.423 57 S N -0.413 115.322 115.700 0.058 0.000 2.461 57 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 57 S C 1.740 176.364 174.600 0.040 0.000 1.005 57 S CA 0.929 59.154 58.200 0.042 0.000 0.942 57 S CB -0.287 62.938 63.200 0.042 0.000 0.776 57 S HN 0.337 nan 8.310 nan 0.000 0.514 58 S N 0.264 116.009 115.700 0.074 0.000 2.575 58 S HA 0.451 4.921 4.470 -0.001 0.000 0.215 58 S C 1.434 175.979 174.600 -0.091 0.000 0.966 58 S CA 0.299 58.538 58.200 0.066 0.000 0.911 58 S CB -0.627 62.712 63.200 0.232 0.000 0.780 58 S HN 1.482 nan 8.310 nan 0.000 0.514 59 G N 0.613 109.373 108.800 -0.068 0.000 2.221 59 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.265 59 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.265 59 G C 0.007 174.759 174.900 -0.246 0.000 1.041 59 G CA 0.347 45.355 45.100 -0.153 0.000 0.807 59 G HN 0.545 nan 8.290 nan 0.000 0.502 60 F N 0.888 120.851 119.950 0.022 0.000 2.664 60 F HA 0.227 4.753 4.527 -0.001 0.000 0.303 60 F C 2.274 178.095 175.800 0.034 0.000 1.092 60 F CA 0.772 58.786 58.000 0.024 0.000 1.305 60 F CB 0.587 39.600 39.000 0.021 0.000 1.054 60 F HN 0.339 nan 8.300 nan 0.000 0.565 61 S N -0.362 115.439 115.700 0.168 0.000 2.478 61 S HA 0.364 4.833 4.470 -0.001 0.000 0.222 61 S C 1.113 175.794 174.600 0.135 0.000 1.008 61 S CA 0.459 58.745 58.200 0.142 0.000 0.928 61 S CB 0.158 63.425 63.200 0.113 0.000 0.781 61 S HN 0.087 nan 8.310 nan 0.000 0.518 62 A N 1.247 124.129 122.820 0.104 0.000 3.455 62 A HA 0.483 4.803 4.320 -0.001 0.000 0.225 62 A C 0.662 178.218 177.584 -0.047 0.000 1.052 62 A CA -0.373 51.723 52.037 0.097 0.000 1.005 62 A CB -0.714 18.301 19.000 0.026 0.000 1.318 62 A HN 0.604 nan 8.150 nan 0.000 0.639 63 I N -1.420 119.197 120.570 0.078 0.000 2.916 63 I HA -0.136 4.033 4.170 -0.001 0.000 0.267 63 I C 1.856 177.969 176.117 -0.007 0.000 1.263 63 I CA 1.490 62.798 61.300 0.013 0.000 1.471 63 I CB -0.502 37.535 38.000 0.060 0.000 1.089 63 I HN 0.670 nan 8.210 nan 0.000 0.468 64 H N 1.476 120.556 119.070 0.017 0.000 2.502 64 H HA 0.175 4.730 4.556 -0.001 0.000 0.283 64 H C 0.869 176.205 175.328 0.013 0.000 1.015 64 H CA 0.171 56.227 56.048 0.012 0.000 1.298 64 H CB -1.339 28.425 29.762 0.003 0.000 1.411 64 H HN 0.292 nan 8.280 nan 0.000 0.556 65 V N 4.647 124.185 119.914 -0.626 0.000 2.557 65 V HA 0.007 4.126 4.120 -0.001 0.000 0.301 65 V C -1.891 174.160 176.094 -0.072 0.000 1.026 65 V CA -0.826 61.278 62.300 -0.328 0.000 1.137 65 V CB 0.451 32.099 31.823 -0.293 0.000 0.917 65 V HN 0.255 nan 8.190 nan 0.000 0.484 66 P HA 0.176 nan 4.420 nan 0.000 0.267 66 P C 0.956 178.273 177.300 0.028 0.000 1.201 66 P CA 0.690 63.833 63.100 0.073 0.000 0.775 66 P CB 0.530 32.329 31.700 0.166 0.000 0.854 67 E N 1.595 121.773 120.200 -0.036 0.000 2.204 67 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 67 E C 2.024 178.540 176.600 -0.141 0.000 0.990 67 E CA 1.860 58.219 56.400 -0.069 0.000 0.821 67 E CB -1.675 27.988 29.700 -0.062 0.000 0.750 67 E HN 0.631 nan 8.360 nan 0.000 0.477 68 E N -0.541 119.501 120.200 -0.264 0.000 2.267 68 E HA -0.121 4.229 4.350 -0.001 0.000 0.197 68 E C 1.344 177.553 176.600 -0.651 0.000 0.998 68 E CA 1.217 57.308 56.400 -0.516 0.000 0.830 68 E CB -0.808 28.449 29.700 -0.739 0.000 0.751 68 E HN 0.884 nan 8.360 nan 0.000 0.491 69 Y N -1.300 118.970 120.300 -0.049 0.000 2.681 69 Y HA 0.475 5.024 4.550 -0.001 0.000 0.267 69 Y C 1.853 177.724 175.900 -0.049 0.000 1.166 69 Y CA -0.248 57.822 58.100 -0.051 0.000 1.209 69 Y CB 0.592 39.013 38.460 -0.065 0.000 1.161 69 Y HN 0.304 nan 8.280 nan 0.000 0.534 70 G N -0.338 108.472 108.800 0.015 0.000 2.176 70 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.253 70 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.253 70 G C 0.659 175.551 174.900 -0.013 0.000 0.979 70 G CA -0.142 44.959 45.100 0.001 0.000 0.641 70 G HN 0.761 nan 8.290 nan 0.000 0.530 71 G N -1.109 107.684 108.800 -0.012 0.000 2.528 71 G HA2 0.510 4.469 3.960 -0.001 0.000 0.289 71 G HA3 0.510 4.469 3.960 -0.001 0.000 0.289 71 G C 0.830 175.698 174.900 -0.053 0.000 1.192 71 G CA 0.169 45.243 45.100 -0.044 0.000 0.921 71 G HN 0.152 nan 8.290 nan 0.000 0.512 72 Q N 0.077 119.837 119.800 -0.067 0.000 2.364 72 Q HA -0.009 4.331 4.340 -0.001 0.000 0.207 72 Q C 1.872 177.850 176.000 -0.037 0.000 0.970 72 Q CA 0.846 56.613 55.803 -0.060 0.000 0.888 72 Q CB -0.025 28.667 28.738 -0.076 0.000 0.951 72 Q HN 1.104 nan 8.270 nan 0.000 0.469 73 G N 1.530 110.311 108.800 -0.032 0.000 2.341 73 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 73 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 73 G C 0.305 175.213 174.900 0.013 0.000 1.021 73 G CA 0.386 45.481 45.100 -0.008 0.000 0.905 73 G HN 0.579 nan 8.290 nan 0.000 0.508 74 A N -0.091 122.743 122.820 0.024 0.000 2.445 74 A HA 0.544 4.864 4.320 -0.001 0.000 0.242 74 A C 0.750 178.377 177.584 0.071 0.000 1.075 74 A CA 0.434 52.502 52.037 0.052 0.000 0.777 74 A CB 0.294 19.330 19.000 0.060 0.000 1.013 74 A HN 1.099 nan 8.150 nan 0.000 0.493 75 D N 0.362 120.813 120.400 0.086 0.000 2.360 75 D HA 0.236 4.875 4.640 -0.001 0.000 0.242 75 D C 1.175 177.522 176.300 0.079 0.000 1.184 75 D CA 0.191 54.244 54.000 0.088 0.000 0.930 75 D CB 0.566 41.429 40.800 0.105 0.000 1.161 75 D HN 0.391 nan 8.370 nan 0.000 0.447 76 S N 0.017 115.759 115.700 0.070 0.000 2.453 76 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 76 S C 1.757 176.364 174.600 0.012 0.000 1.005 76 S CA 0.563 58.794 58.200 0.051 0.000 0.949 76 S CB -0.571 62.667 63.200 0.063 0.000 0.774 76 S HN 0.406 nan 8.310 nan 0.000 0.510 77 V N 2.371 122.282 119.914 -0.006 0.000 2.379 77 V HA -0.055 4.065 4.120 -0.001 0.000 0.245 77 V C 3.146 179.050 176.094 -0.317 0.000 1.044 77 V CA 1.510 63.720 62.300 -0.150 0.000 1.036 77 V CB -1.501 30.253 31.823 -0.116 0.000 0.664 77 V HN 0.641 nan 8.190 nan 0.000 0.453 78 A N 0.036 122.706 122.820 -0.250 0.000 1.883 78 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 78 A C 2.410 179.935 177.584 -0.099 0.000 1.186 78 A CA 2.675 54.558 52.037 -0.258 0.000 0.624 78 A CB -1.130 17.852 19.000 -0.030 0.000 0.822 78 A HN 0.490 nan 8.150 nan 0.000 0.444 79 T N -0.646 113.898 114.554 -0.017 0.000 2.720 79 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 79 T C 1.906 176.604 174.700 -0.003 0.000 1.037 79 T CA 1.647 63.764 62.100 0.028 0.000 1.144 79 T CB -0.761 68.141 68.868 0.056 0.000 0.864 79 T HN 0.591 nan 8.240 nan 0.000 0.444 80 C N 0.769 120.055 119.300 -0.024 0.000 2.413 80 C HA 0.000 4.460 4.460 -0.001 0.000 0.276 80 C C 2.652 177.653 174.990 0.018 0.000 1.248 80 C CA 0.207 59.238 59.018 0.021 0.000 1.742 80 C CB -1.279 26.525 27.740 0.107 0.000 2.017 80 C HN 0.549 nan 8.230 nan 0.000 0.481 81 I N 0.283 120.800 120.570 -0.088 0.000 2.286 81 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 81 I C 2.413 178.499 176.117 -0.051 0.000 1.115 81 I CA 1.280 62.531 61.300 -0.082 0.000 1.392 81 I CB -0.418 37.439 38.000 -0.238 0.000 1.065 81 I HN 0.161 nan 8.210 nan 0.000 0.418 82 V N 1.088 120.976 119.914 -0.044 0.000 2.261 82 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 82 V C 2.309 178.383 176.094 -0.032 0.000 1.047 82 V CA 2.035 64.309 62.300 -0.043 0.000 1.015 82 V CB -0.397 31.463 31.823 0.062 0.000 0.642 82 V HN 0.308 nan 8.190 nan 0.000 0.446 83 I N -0.035 120.534 120.570 -0.002 0.000 2.208 83 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 83 I C 2.622 178.738 176.117 -0.001 0.000 1.097 83 I CA 2.063 63.363 61.300 -0.000 0.000 1.363 83 I CB -0.392 37.609 38.000 0.001 0.000 1.051 83 I HN 0.442 nan 8.210 nan 0.000 0.413 84 E N 0.930 121.138 120.200 0.014 0.000 2.058 84 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 84 E C 2.011 178.611 176.600 -0.001 0.000 0.997 84 E CA 1.336 57.749 56.400 0.022 0.000 0.801 84 E CB 0.066 29.807 29.700 0.068 0.000 0.746 84 E HN 0.384 nan 8.360 nan 0.000 0.450 85 E N 0.135 120.322 120.200 -0.022 0.000 2.150 85 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 85 E C 2.236 178.805 176.600 -0.052 0.000 0.985 85 E CA 0.687 57.061 56.400 -0.044 0.000 0.814 85 E CB 0.075 29.727 29.700 -0.081 0.000 0.752 85 E HN 0.225 nan 8.360 nan 0.000 0.466 86 V N 1.330 121.211 119.914 -0.055 0.000 2.379 86 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 86 V C 2.408 178.486 176.094 -0.027 0.000 1.044 86 V CA 1.610 63.883 62.300 -0.047 0.000 1.036 86 V CB -0.731 31.066 31.823 -0.043 0.000 0.664 86 V HN 0.212 nan 8.190 nan 0.000 0.453 87 A N 0.024 122.834 122.820 -0.017 0.000 2.015 87 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 87 A C 2.361 179.938 177.584 -0.012 0.000 1.163 87 A CA 1.769 53.801 52.037 -0.009 0.000 0.646 87 A CB -0.610 18.390 19.000 0.001 0.000 0.806 87 A HN 0.478 nan 8.150 nan 0.000 0.448 88 R N -0.155 120.338 120.500 -0.012 0.000 2.139 88 R HA -0.155 4.184 4.340 -0.001 0.000 0.243 88 R C 1.727 178.021 176.300 -0.011 0.000 1.145 88 R CA 2.134 58.229 56.100 -0.009 0.000 0.976 88 R CB -0.216 30.079 30.300 -0.007 0.000 0.866 88 R HN 0.581 nan 8.270 nan 0.000 0.449 89 V N -4.398 115.507 119.914 -0.015 0.000 3.570 89 V HA 0.266 4.386 4.120 -0.001 0.000 0.257 89 V C -0.189 175.894 176.094 -0.019 0.000 1.272 89 V CA 0.178 62.469 62.300 -0.015 0.000 1.079 89 V CB 0.811 32.625 31.823 -0.015 0.000 0.829 89 V HN 0.115 nan 8.190 nan 0.000 0.454 90 D N -1.219 119.169 120.400 -0.020 0.000 2.419 90 D HA 0.200 4.840 4.640 -0.001 0.000 0.219 90 D C 0.220 176.506 176.300 -0.024 0.000 1.349 90 D CA -0.013 53.972 54.000 -0.024 0.000 0.964 90 D CB 1.287 42.072 40.800 -0.024 0.000 1.463 90 D HN 0.053 nan 8.370 nan 0.000 0.573 91 C N 2.584 121.872 119.300 -0.019 0.000 2.457 91 C HA -0.034 4.425 4.460 -0.001 0.000 0.278 91 C C 2.467 177.458 174.990 0.001 0.000 1.309 91 C CA 1.377 60.394 59.018 -0.003 0.000 1.735 91 C CB -0.900 26.841 27.740 0.001 0.000 1.992 91 C HN 0.707 nan 8.230 nan 0.000 0.493 92 S N 1.055 116.744 115.700 -0.018 0.000 2.370 92 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 92 S C 2.177 176.732 174.600 -0.074 0.000 1.033 92 S CA 1.582 59.763 58.200 -0.032 0.000 1.011 92 S CB -0.604 62.561 63.200 -0.059 0.000 0.852 92 S HN 0.834 nan 8.310 nan 0.000 0.457 93 A N 1.866 124.627 122.820 -0.097 0.000 1.902 93 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 93 A C 2.364 179.919 177.584 -0.049 0.000 1.181 93 A CA 2.056 54.026 52.037 -0.111 0.000 0.623 93 A CB -1.094 17.854 19.000 -0.087 0.000 0.818 93 A HN 0.648 nan 8.150 nan 0.000 0.443 94 S N -0.053 115.633 115.700 -0.023 0.000 2.440 94 S HA -0.097 4.373 4.470 -0.001 0.000 0.238 94 S C 1.663 176.268 174.600 0.008 0.000 1.010 94 S CA 1.465 59.663 58.200 -0.004 0.000 0.972 94 S CB -0.692 62.509 63.200 0.002 0.000 0.774 94 S HN 0.455 nan 8.310 nan 0.000 0.501 95 L N 0.316 121.550 121.223 0.018 0.000 2.465 95 L HA 0.136 4.476 4.340 -0.001 0.000 0.224 95 L C 2.187 179.084 176.870 0.045 0.000 1.145 95 L CA 0.387 55.247 54.840 0.033 0.000 0.834 95 L CB -0.489 41.615 42.059 0.074 0.000 0.944 95 L HN 0.343 nan 8.230 nan 0.000 0.451 96 I N 0.622 121.220 120.570 0.047 0.000 2.110 96 I HA -0.172 3.998 4.170 -0.001 0.000 0.236 96 I C -0.212 175.951 176.117 0.076 0.000 1.068 96 I CA 1.368 62.720 61.300 0.086 0.000 1.333 96 I CB -1.467 36.586 38.000 0.089 0.000 1.054 96 I HN 0.183 nan 8.210 nan 0.000 0.402 97 P HA -0.117 nan 4.420 nan 0.000 0.219 97 P C 1.316 178.629 177.300 0.022 0.000 1.150 97 P CA 1.820 64.966 63.100 0.076 0.000 0.814 97 P CB 0.038 31.789 31.700 0.084 0.000 0.787 98 A N 0.052 122.865 122.820 -0.012 0.000 1.898 98 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 98 A C 2.372 179.896 177.584 -0.101 0.000 1.181 98 A CA 1.604 53.597 52.037 -0.073 0.000 0.620 98 A CB -1.460 17.492 19.000 -0.080 0.000 0.819 98 A HN 0.076 nan 8.150 nan 0.000 0.442 99 V N 0.667 120.551 119.914 -0.050 0.000 2.788 99 V HA -0.137 3.983 4.120 -0.001 0.000 0.251 99 V C 2.055 178.141 176.094 -0.013 0.000 1.068 99 V CA 1.498 63.775 62.300 -0.039 0.000 1.090 99 V CB -0.945 30.883 31.823 0.008 0.000 0.710 99 V HN 0.480 nan 8.190 nan 0.000 0.467 100 N N 0.659 119.376 118.700 0.029 0.000 2.137 100 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 100 N C 1.824 177.372 175.510 0.063 0.000 1.017 100 N CA 1.474 54.576 53.050 0.087 0.000 0.859 100 N CB -0.229 38.352 38.487 0.158 0.000 1.002 100 N HN 0.471 nan 8.380 nan 0.000 0.428 101 K N 0.265 120.579 120.400 -0.144 0.000 2.007 101 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 101 K C 1.934 178.366 176.600 -0.280 0.000 1.047 101 K CA 0.460 56.444 56.287 -0.505 0.000 0.937 101 K CB -0.268 31.822 32.500 -0.682 0.000 0.718 101 K HN -0.010 nan 8.250 nan 0.000 0.438 102 L N 0.964 122.044 121.223 -0.238 0.000 2.021 102 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 102 L C 2.012 178.768 176.870 -0.190 0.000 1.074 102 L CA 2.343 57.005 54.840 -0.296 0.000 0.760 102 L CB -1.034 40.849 42.059 -0.293 0.000 0.889 102 L HN 0.319 nan 8.230 nan 0.000 0.433 103 G N -3.210 105.578 108.800 -0.021 0.000 2.848 103 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.208 103 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.208 103 G C 1.151 176.089 174.900 0.064 0.000 1.152 103 G CA 0.909 46.070 45.100 0.101 0.000 0.789 103 G HN 0.532 nan 8.290 nan 0.000 0.531 104 T N -3.982 110.580 114.554 0.014 0.000 2.975 104 T HA 0.194 4.544 4.350 -0.001 0.000 0.261 104 T C 1.962 176.642 174.700 -0.034 0.000 0.984 104 T CA 0.069 62.170 62.100 0.002 0.000 0.911 104 T CB 0.075 68.979 68.868 0.060 0.000 1.127 104 T HN -0.030 nan 8.240 nan 0.000 0.514 105 M N 2.910 122.467 119.600 -0.071 0.000 2.132 105 M HA 0.303 4.783 4.480 -0.001 0.000 0.263 105 M C 2.342 178.577 176.300 -0.108 0.000 1.065 105 M CA 1.590 56.826 55.300 -0.107 0.000 1.122 105 M CB -1.192 31.312 32.600 -0.160 0.000 1.365 105 M HN 0.380 nan 8.290 nan 0.000 0.411 106 G N 0.018 108.773 108.800 -0.075 0.000 2.476 106 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 106 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 106 G C 1.462 176.311 174.900 -0.085 0.000 1.164 106 G CA 1.314 46.380 45.100 -0.058 0.000 0.768 106 G HN 0.484 nan 8.290 nan 0.000 0.560 107 L N 0.537 121.705 121.223 -0.091 0.000 2.056 107 L HA 0.122 4.462 4.340 -0.001 0.000 0.207 107 L C 2.662 179.443 176.870 -0.148 0.000 1.078 107 L CA 1.342 56.102 54.840 -0.132 0.000 0.749 107 L CB -0.391 41.568 42.059 -0.167 0.000 0.901 107 L HN 0.268 nan 8.230 nan 0.000 0.433 108 I N -1.025 119.464 120.570 -0.136 0.000 2.226 108 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 108 I C 2.299 178.351 176.117 -0.107 0.000 1.100 108 I CA 1.315 62.539 61.300 -0.125 0.000 1.374 108 I CB -0.245 37.708 38.000 -0.078 0.000 1.057 108 I HN 0.254 nan 8.210 nan 0.000 0.413 109 L N -0.296 120.853 121.223 -0.124 0.000 2.109 109 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 109 L C 2.092 178.907 176.870 -0.090 0.000 1.086 109 L CA 1.067 55.830 54.840 -0.129 0.000 0.760 109 L CB -0.177 41.780 42.059 -0.169 0.000 0.910 109 L HN 0.205 nan 8.230 nan 0.000 0.437 110 R N -1.024 119.422 120.500 -0.089 0.000 2.544 110 R HA 0.260 4.600 4.340 -0.001 0.000 0.303 110 R C 0.539 176.791 176.300 -0.080 0.000 0.939 110 R CA 0.255 56.309 56.100 -0.076 0.000 1.102 110 R CB 0.394 30.648 30.300 -0.077 0.000 1.440 110 R HN 0.146 nan 8.270 nan 0.000 0.532 111 G N 1.352 110.094 108.800 -0.097 0.000 2.539 111 G HA2 0.236 4.196 3.960 -0.001 0.000 0.258 111 G HA3 0.236 4.196 3.960 -0.001 0.000 0.258 111 G C 0.152 175.006 174.900 -0.077 0.000 1.202 111 G CA -0.155 44.883 45.100 -0.104 0.000 0.851 111 G HN 0.140 nan 8.290 nan 0.000 0.556 112 S N 0.379 116.041 115.700 -0.063 0.000 2.603 112 S HA 0.187 4.656 4.470 -0.001 0.000 0.268 112 S C 1.107 175.688 174.600 -0.031 0.000 1.317 112 S CA -0.372 57.809 58.200 -0.031 0.000 1.012 112 S CB 1.505 64.697 63.200 -0.015 0.000 0.926 112 S HN 0.616 nan 8.310 nan 0.000 0.539 113 E N 1.326 121.534 120.200 0.013 0.000 2.070 113 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 113 E C 1.758 178.377 176.600 0.031 0.000 1.004 113 E CA 1.325 57.761 56.400 0.058 0.000 0.805 113 E CB -0.520 29.228 29.700 0.079 0.000 0.744 113 E HN 0.868 nan 8.360 nan 0.000 0.451 114 E N 0.627 120.837 120.200 0.016 0.000 2.130 114 E HA -0.192 4.158 4.350 -0.001 0.000 0.196 114 E C 2.064 178.653 176.600 -0.019 0.000 0.998 114 E CA 0.822 57.229 56.400 0.012 0.000 0.806 114 E CB -0.036 29.675 29.700 0.019 0.000 0.738 114 E HN 0.163 nan 8.360 nan 0.000 0.459 115 L N 0.994 122.184 121.223 -0.056 0.000 2.168 115 L HA -0.004 4.336 4.340 -0.001 0.000 0.203 115 L C 2.153 178.898 176.870 -0.208 0.000 1.078 115 L CA 1.450 56.223 54.840 -0.111 0.000 0.780 115 L CB -0.259 41.738 42.059 -0.104 0.000 0.939 115 L HN -0.107 nan 8.230 nan 0.000 0.451 116 K N 0.119 120.379 120.400 -0.234 0.000 2.074 116 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 116 K C 2.228 178.596 176.600 -0.385 0.000 1.048 116 K CA 2.186 58.223 56.287 -0.418 0.000 0.926 116 K CB -0.338 31.816 32.500 -0.577 0.000 0.713 116 K HN 0.417 nan 8.250 nan 0.000 0.444 117 K N 1.456 121.772 120.400 -0.140 0.000 2.147 117 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 117 K C 1.879 178.464 176.600 -0.026 0.000 1.049 117 K CA 1.734 58.033 56.287 0.020 0.000 0.936 117 K CB -0.672 31.889 32.500 0.102 0.000 0.722 117 K HN 0.319 nan 8.250 nan 0.000 0.446 118 Q N -0.644 119.109 119.800 -0.079 0.000 2.119 118 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 118 Q C 2.135 178.063 176.000 -0.121 0.000 0.972 118 Q CA 1.591 57.368 55.803 -0.044 0.000 0.847 118 Q CB 0.047 28.757 28.738 -0.046 0.000 0.903 118 Q HN 0.452 nan 8.270 nan 0.000 0.433 119 V N -0.352 119.320 119.914 -0.403 0.000 2.627 119 V HA -0.099 4.020 4.120 -0.001 0.000 0.239 119 V C 1.924 177.806 176.094 -0.353 0.000 1.077 119 V CA 0.727 62.592 62.300 -0.726 0.000 1.103 119 V CB -0.260 30.912 31.823 -1.085 0.000 0.802 119 V HN 0.272 nan 8.190 nan 0.000 0.482 120 L N 0.345 121.380 121.223 -0.314 0.000 2.083 120 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 120 L C -0.244 176.591 176.870 -0.059 0.000 1.083 120 L CA 1.559 56.271 54.840 -0.213 0.000 0.752 120 L CB -1.853 39.993 42.059 -0.355 0.000 0.899 120 L HN 0.353 nan 8.230 nan 0.000 0.433 121 P HA -0.167 nan 4.420 nan 0.000 0.215 121 P C 1.543 178.879 177.300 0.059 0.000 1.153 121 P CA 1.773 64.907 63.100 0.057 0.000 0.853 121 P CB 0.025 31.772 31.700 0.078 0.000 0.788 122 A N -0.696 122.180 122.820 0.093 0.000 1.930 122 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 122 A C 2.265 179.911 177.584 0.104 0.000 1.175 122 A CA 1.702 53.817 52.037 0.129 0.000 0.627 122 A CB -1.655 17.487 19.000 0.236 0.000 0.815 122 A HN 0.035 nan 8.150 nan 0.000 0.443 123 V N -0.165 119.796 119.914 0.080 0.000 2.358 123 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 123 V C 3.022 179.121 176.094 0.009 0.000 1.047 123 V CA 1.719 64.050 62.300 0.051 0.000 1.035 123 V CB -1.339 30.498 31.823 0.022 0.000 0.658 123 V HN 0.582 nan 8.190 nan 0.000 0.452 124 A N 0.982 123.792 122.820 -0.017 0.000 1.940 124 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 124 A C 2.473 180.050 177.584 -0.012 0.000 1.176 124 A CA 2.365 54.381 52.037 -0.035 0.000 0.631 124 A CB -0.691 18.297 19.000 -0.019 0.000 0.814 124 A HN 0.699 nan 8.150 nan 0.000 0.446 125 S N -2.214 113.495 115.700 0.015 0.000 2.527 125 S HA 0.356 4.826 4.470 -0.001 0.000 0.222 125 S C 1.503 176.119 174.600 0.026 0.000 0.985 125 S CA 1.149 59.360 58.200 0.019 0.000 0.921 125 S CB -0.219 63.000 63.200 0.031 0.000 0.772 125 S HN 1.965 nan 8.310 nan 0.000 0.529 126 G N 0.146 108.968 108.800 0.037 0.000 2.176 126 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.253 126 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.253 126 G C 0.786 175.719 174.900 0.055 0.000 0.979 126 G CA 1.013 46.143 45.100 0.049 0.000 0.641 126 G HN 0.952 nan 8.290 nan 0.000 0.530 127 E N -0.687 119.548 120.200 0.058 0.000 2.208 127 E HA 0.590 4.940 4.350 -0.001 0.000 0.193 127 E C 1.358 177.998 176.600 0.068 0.000 0.988 127 E CA 1.963 58.400 56.400 0.061 0.000 0.828 127 E CB -0.002 29.740 29.700 0.071 0.000 0.763 127 E HN 2.310 nan 8.360 nan 0.000 0.478 128 A N -0.134 122.739 122.820 0.089 0.000 2.427 128 A HA 0.720 5.040 4.320 -0.001 0.000 0.298 128 A C -0.211 177.429 177.584 0.093 0.000 1.036 128 A CA -0.656 51.440 52.037 0.098 0.000 0.701 128 A CB 1.046 20.167 19.000 0.201 0.000 1.250 128 A HN 0.261 nan 8.150 nan 0.000 0.412 129 M N 1.638 121.268 119.600 0.049 0.000 2.288 129 M HA 0.601 5.081 4.480 -0.001 0.000 0.334 129 M C 0.368 176.679 176.300 0.019 0.000 1.150 129 M CA -0.160 55.164 55.300 0.042 0.000 1.118 129 M CB 1.594 34.208 32.600 0.024 0.000 1.501 129 M HN 0.803 nan 8.290 nan 0.000 0.462 130 A N 1.488 124.321 122.820 0.021 0.000 2.355 130 A HA 0.811 5.131 4.320 -0.001 0.000 0.324 130 A C -0.688 176.846 177.584 -0.084 0.000 1.117 130 A CA -0.579 51.452 52.037 -0.010 0.000 0.785 130 A CB 1.291 20.330 19.000 0.065 0.000 1.254 130 A HN 0.762 nan 8.150 nan 0.000 0.453 131 S N -0.478 115.098 115.700 -0.207 0.000 2.689 131 S HA 0.654 5.124 4.470 -0.001 0.000 0.306 131 S C -1.549 173.122 174.600 0.119 0.000 1.104 131 S CA -0.274 57.868 58.200 -0.095 0.000 0.973 131 S CB 1.226 64.272 63.200 -0.257 0.000 1.121 131 S HN 0.651 nan 8.310 nan 0.000 0.523 132 Y N 1.388 121.719 120.300 0.052 0.000 2.338 132 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 132 Y C -0.632 175.361 175.900 0.155 0.000 0.965 132 Y CA -0.931 57.220 58.100 0.084 0.000 1.208 132 Y CB 0.681 39.158 38.460 0.028 0.000 1.132 132 Y HN 0.680 nan 8.280 nan 0.000 0.469 133 A N 7.301 130.057 122.820 -0.107 0.000 2.511 133 A HA 0.493 4.812 4.320 -0.001 0.000 0.340 133 A C -0.513 176.953 177.584 -0.196 0.000 1.396 133 A CA -0.370 51.660 52.037 -0.011 0.000 0.887 133 A CB 0.178 19.312 19.000 0.225 0.000 1.145 133 A HN 0.958 nan 8.150 nan 0.000 0.497 134 L N 2.190 123.285 121.223 -0.213 0.000 2.588 134 L HA 0.334 4.674 4.340 -0.001 0.000 0.194 134 L C 1.021 177.917 176.870 0.042 0.000 1.070 134 L CA 0.933 55.678 54.840 -0.158 0.000 0.852 134 L CB 0.004 41.924 42.059 -0.233 0.000 1.199 134 L HN 0.399 nan 8.230 nan 0.000 0.486 135 S N 0.938 116.718 115.700 0.132 0.000 2.573 135 S HA 0.257 4.726 4.470 -0.001 0.000 0.277 135 S C -0.277 174.436 174.600 0.188 0.000 1.346 135 S CA -0.230 58.104 58.200 0.223 0.000 1.034 135 S CB 0.394 63.829 63.200 0.392 0.000 0.879 135 S HN 0.332 nan 8.310 nan 0.000 0.528 136 E N 0.170 120.479 120.200 0.182 0.000 2.433 136 E HA 0.369 4.719 4.350 -0.001 0.000 0.273 136 E C 0.468 177.145 176.600 0.128 0.000 0.950 136 E CA -1.093 55.375 56.400 0.114 0.000 0.796 136 E CB 0.816 30.569 29.700 0.088 0.000 1.330 136 E HN 0.212 nan 8.360 nan 0.000 0.455 137 R N 0.835 121.368 120.500 0.055 0.000 2.105 137 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 137 R C 0.898 177.272 176.300 0.122 0.000 1.135 137 R CA 1.389 57.528 56.100 0.065 0.000 0.967 137 R CB -0.065 30.240 30.300 0.009 0.000 0.861 137 R HN 0.483 nan 8.270 nan 0.000 0.442 138 E N -0.745 119.512 120.200 0.095 0.000 2.476 138 E HA 0.211 4.560 4.350 -0.001 0.000 0.196 138 E C -0.415 176.240 176.600 0.092 0.000 1.029 138 E CA -0.031 56.421 56.400 0.087 0.000 0.896 138 E CB 0.990 30.726 29.700 0.059 0.000 1.012 138 E HN 0.118 nan 8.360 nan 0.000 0.475 139 A N 0.559 123.450 122.820 0.118 0.000 2.815 139 A HA 0.628 4.947 4.320 -0.001 0.000 0.318 139 A C 0.623 178.305 177.584 0.162 0.000 1.186 139 A CA -0.211 51.896 52.037 0.116 0.000 0.754 139 A CB 0.654 19.709 19.000 0.091 0.000 1.151 139 A HN 0.135 nan 8.150 nan 0.000 0.452 140 G N 0.294 109.190 108.800 0.159 0.000 2.606 140 G HA2 0.275 4.234 3.960 -0.001 0.000 0.213 140 G HA3 0.275 4.234 3.960 -0.001 0.000 0.213 140 G C 1.412 176.388 174.900 0.127 0.000 2.020 140 G CA 0.987 46.185 45.100 0.163 0.000 0.814 140 G HN 0.503 nan 8.290 nan 0.000 0.685 141 S N 0.715 116.471 115.700 0.093 0.000 2.365 141 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 141 S C 1.248 175.917 174.600 0.115 0.000 1.039 141 S CA 1.470 59.723 58.200 0.090 0.000 1.033 141 S CB -0.260 62.977 63.200 0.062 0.000 0.887 141 S HN 0.472 nan 8.310 nan 0.000 0.447 142 D N 1.046 121.505 120.400 0.098 0.000 2.688 142 D HA 0.426 5.066 4.640 -0.001 0.000 0.228 142 D C 0.790 177.144 176.300 0.089 0.000 1.116 142 D CA -0.010 54.039 54.000 0.081 0.000 1.023 142 D CB 0.088 40.917 40.800 0.048 0.000 1.100 142 D HN 0.215 nan 8.370 nan 0.000 0.487 143 A N 1.983 124.904 122.820 0.167 0.000 2.066 143 A HA 0.060 4.379 4.320 -0.001 0.000 0.218 143 A C 2.100 179.744 177.584 0.101 0.000 1.157 143 A CA 1.140 53.305 52.037 0.215 0.000 0.670 143 A CB -0.145 19.079 19.000 0.374 0.000 0.804 143 A HN 0.478 nan 8.150 nan 0.000 0.453 144 A N 0.340 123.064 122.820 -0.160 0.000 2.168 144 A HA 0.056 4.376 4.320 -0.001 0.000 0.215 144 A C 2.043 179.494 177.584 -0.221 0.000 1.152 144 A CA 1.475 53.204 52.037 -0.513 0.000 0.716 144 A CB -0.652 17.805 19.000 -0.906 0.000 0.794 144 A HN 0.919 nan 8.150 nan 0.000 0.465 145 S N -0.036 115.607 115.700 -0.094 0.000 2.660 145 S HA 0.268 4.738 4.470 -0.001 0.000 0.227 145 S C 0.827 175.419 174.600 -0.012 0.000 0.948 145 S CA -0.082 58.090 58.200 -0.047 0.000 0.948 145 S CB -1.141 62.048 63.200 -0.017 0.000 0.779 145 S HN 0.634 nan 8.310 nan 0.000 0.487 146 M N 0.459 120.056 119.600 -0.006 0.000 2.250 146 M HA 0.319 4.799 4.480 -0.001 0.000 0.325 146 M C 0.750 177.057 176.300 0.011 0.000 1.084 146 M CA 0.122 55.434 55.300 0.021 0.000 1.161 146 M CB 0.545 33.166 32.600 0.034 0.000 1.481 146 M HN -0.026 nan 8.290 nan 0.000 0.449 147 R N -0.052 120.461 120.500 0.022 0.000 2.316 147 R HA 0.186 4.526 4.340 -0.001 0.000 0.201 147 R C -0.025 176.285 176.300 0.017 0.000 0.888 147 R CA 0.076 56.188 56.100 0.020 0.000 1.041 147 R CB 0.493 30.810 30.300 0.028 0.000 1.115 147 R HN 0.805 nan 8.270 nan 0.000 0.559 148 T N 2.138 116.700 114.554 0.014 0.000 2.905 148 T HA 0.088 4.437 4.350 -0.001 0.000 0.299 148 T C 0.323 175.000 174.700 -0.038 0.000 1.024 148 T CA 0.419 62.511 62.100 -0.014 0.000 1.151 148 T CB 0.560 69.392 68.868 -0.060 0.000 0.987 148 T HN 0.324 nan 8.240 nan 0.000 0.535 149 R N 1.039 121.515 120.500 -0.039 0.000 2.732 149 R HA 0.857 5.197 4.340 -0.001 0.000 0.278 149 R C -0.419 175.840 176.300 -0.069 0.000 0.976 149 R CA -0.655 55.431 56.100 -0.024 0.000 0.963 149 R CB 1.109 31.416 30.300 0.011 0.000 1.150 149 R HN 1.006 nan 8.270 nan 0.000 0.478 150 A N 1.175 123.977 122.820 -0.029 0.000 2.357 150 A HA 0.640 4.960 4.320 -0.001 0.000 0.295 150 A C -1.122 176.582 177.584 0.200 0.000 1.121 150 A CA -0.505 51.500 52.037 -0.053 0.000 0.742 150 A CB 1.441 20.225 19.000 -0.360 0.000 1.181 150 A HN 0.796 nan 8.150 nan 0.000 0.454 151 V N 2.069 122.112 119.914 0.214 0.000 2.459 151 V HA 0.649 4.769 4.120 -0.001 0.000 0.295 151 V C 0.785 176.976 176.094 0.162 0.000 1.029 151 V CA -0.474 61.953 62.300 0.211 0.000 0.874 151 V CB 1.526 33.401 31.823 0.088 0.000 0.985 151 V HN 1.184 nan 8.190 nan 0.000 0.438 152 A N 3.150 125.962 122.820 -0.014 0.000 2.492 152 A HA 0.465 4.785 4.320 -0.001 0.000 0.254 152 A C -0.146 177.270 177.584 -0.282 0.000 1.091 152 A CA 0.160 51.897 52.037 -0.500 0.000 0.768 152 A CB -0.034 18.568 19.000 -0.662 0.000 1.028 152 A HN 0.849 nan 8.150 nan 0.000 0.498 153 D N 1.949 122.171 120.400 -0.297 0.000 2.473 153 D HA 0.495 5.134 4.640 -0.001 0.000 0.253 153 D C 0.998 177.193 176.300 -0.175 0.000 1.233 153 D CA 1.002 54.899 54.000 -0.172 0.000 0.908 153 D CB 0.679 41.422 40.800 -0.096 0.000 1.170 153 D HN 1.061 nan 8.370 nan 0.000 0.558 154 G N 3.608 112.318 108.800 -0.149 0.000 2.634 154 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.318 154 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.318 154 G C 0.718 175.519 174.900 -0.164 0.000 1.207 154 G CA 0.722 45.748 45.100 -0.125 0.000 0.987 154 G HN 0.795 nan 8.290 nan 0.000 0.547 155 D N 1.120 121.443 120.400 -0.130 0.000 2.722 155 D HA 0.523 5.163 4.640 -0.001 0.000 0.239 155 D C 0.282 176.496 176.300 -0.144 0.000 1.249 155 D CA 0.881 54.804 54.000 -0.129 0.000 0.830 155 D CB -0.151 40.615 40.800 -0.058 0.000 1.025 155 D HN 0.490 nan 8.370 nan 0.000 0.486 156 D N -1.462 118.793 120.400 -0.242 0.000 2.610 156 D HA 0.604 5.244 4.640 -0.001 0.000 0.271 156 D C -1.180 174.890 176.300 -0.383 0.000 1.174 156 D CA -0.510 53.381 54.000 -0.181 0.000 0.949 156 D CB 1.086 41.850 40.800 -0.061 0.000 1.430 156 D HN 0.419 nan 8.370 nan 0.000 0.467 157 W N 0.232 121.510 121.300 -0.035 0.000 2.785 157 W HA 0.614 5.273 4.660 -0.001 0.000 0.333 157 W C -0.358 176.080 176.519 -0.135 0.000 1.062 157 W CA -0.625 56.653 57.345 -0.111 0.000 1.233 157 W CB 1.276 30.588 29.460 -0.247 0.000 1.413 157 W HN -0.016 nan 8.180 nan 0.000 0.489 158 I N 4.407 125.039 120.570 0.103 0.000 2.354 158 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 158 I C -0.718 175.396 176.117 -0.005 0.000 1.007 158 I CA -0.868 60.456 61.300 0.039 0.000 1.167 158 I CB 0.506 38.524 38.000 0.031 0.000 1.320 158 I HN 0.059 nan 8.210 nan 0.000 0.458 159 L N 7.552 128.749 121.223 -0.044 0.000 2.276 159 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 159 L C -0.031 176.860 176.870 0.035 0.000 1.061 159 L CA 0.194 54.969 54.840 -0.109 0.000 0.807 159 L CB 0.431 42.334 42.059 -0.260 0.000 1.177 159 L HN 0.513 nan 8.230 nan 0.000 0.429 160 N N 2.547 121.258 118.700 0.017 0.000 2.430 160 N HA 0.774 5.513 4.740 -0.001 0.000 0.290 160 N C -0.200 175.365 175.510 0.093 0.000 1.063 160 N CA 0.012 53.118 53.050 0.093 0.000 0.883 160 N CB 2.454 40.978 38.487 0.062 0.000 1.465 160 N HN 0.755 nan 8.380 nan 0.000 0.493 161 G N 0.522 109.442 108.800 0.199 0.000 2.403 161 G HA2 0.268 4.227 3.960 -0.001 0.000 0.223 161 G HA3 0.268 4.227 3.960 -0.001 0.000 0.223 161 G C -1.761 173.343 174.900 0.339 0.000 1.287 161 G CA -0.208 45.007 45.100 0.192 0.000 0.982 161 G HN 0.757 nan 8.290 nan 0.000 0.471 162 S N -0.722 115.157 115.700 0.297 0.000 2.552 162 S HA 0.812 5.282 4.470 -0.001 0.000 0.272 162 S C -1.501 173.225 174.600 0.210 0.000 1.150 162 S CA -0.869 57.516 58.200 0.308 0.000 0.849 162 S CB 2.676 66.047 63.200 0.284 0.000 1.113 162 S HN 0.756 nan 8.310 nan 0.000 0.458 163 K N 0.353 120.853 120.400 0.166 0.000 2.352 163 K HA 0.873 5.192 4.320 -0.001 0.000 0.240 163 K C -0.400 176.188 176.600 -0.019 0.000 1.017 163 K CA -0.490 55.862 56.287 0.108 0.000 0.851 163 K CB 1.560 34.175 32.500 0.192 0.000 1.261 163 K HN 1.192 nan 8.250 nan 0.000 0.451 164 C N -2.881 116.402 119.300 -0.028 0.000 3.291 164 C HA 0.652 5.112 4.460 -0.001 0.000 0.316 164 C C -0.678 174.305 174.990 -0.012 0.000 1.391 164 C CA -0.950 57.955 59.018 -0.188 0.000 1.394 164 C CB -0.225 27.223 27.740 -0.486 0.000 1.744 164 C HN 1.097 nan 8.230 nan 0.000 0.461 165 W N -0.069 121.272 121.300 0.069 0.000 3.750 165 W HA -0.098 4.561 4.660 -0.000 0.000 0.329 165 W C 0.018 176.610 176.519 0.121 0.000 1.247 165 W CA -0.285 57.116 57.345 0.093 0.000 0.698 165 W CB -1.385 28.139 29.460 0.106 0.000 2.324 165 W HN 0.594 nan 8.180 nan 0.000 1.357 166 I N 1.349 122.080 120.570 0.268 0.000 2.308 166 I HA 0.104 4.274 4.170 -0.001 0.000 0.293 166 I C 1.260 177.519 176.117 0.236 0.000 1.078 166 I CA -0.108 61.345 61.300 0.255 0.000 1.292 166 I CB -0.276 37.873 38.000 0.248 0.000 1.423 166 I HN -0.167 nan 8.210 nan 0.000 0.493 167 T N 7.367 122.065 114.554 0.240 0.000 2.916 167 T HA 0.052 4.402 4.350 -0.001 0.000 0.303 167 T C 1.022 175.823 174.700 0.168 0.000 1.025 167 T CA 0.151 62.377 62.100 0.210 0.000 1.142 167 T CB 0.079 69.066 68.868 0.198 0.000 0.947 167 T HN 0.591 nan 8.240 nan 0.000 0.544 168 N N 0.010 118.813 118.700 0.172 0.000 2.828 168 N HA -0.130 4.609 4.740 -0.001 0.000 0.248 168 N C 0.587 176.149 175.510 0.087 0.000 1.044 168 N CA 1.183 54.318 53.050 0.141 0.000 0.851 168 N CB -1.550 37.016 38.487 0.132 0.000 1.136 168 N HN 0.906 nan 8.380 nan 0.000 0.572 169 G N -0.447 108.445 108.800 0.152 0.000 2.224 169 G HA2 0.342 4.302 3.960 -0.001 0.000 0.239 169 G HA3 0.342 4.302 3.960 -0.001 0.000 0.239 169 G C 1.287 176.254 174.900 0.112 0.000 1.240 169 G CA 1.020 46.251 45.100 0.219 0.000 0.896 169 G HN 1.071 nan 8.290 nan 0.000 0.496 170 G N 1.822 110.708 108.800 0.143 0.000 2.225 170 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.254 170 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.254 170 G C 1.313 176.179 174.900 -0.057 0.000 0.988 170 G CA 0.889 45.995 45.100 0.009 0.000 0.625 170 G HN 0.679 nan 8.290 nan 0.000 0.527 171 K N 0.289 120.632 120.400 -0.095 0.000 2.365 171 K HA 0.304 4.624 4.320 -0.001 0.000 0.195 171 K C 1.181 177.688 176.600 -0.156 0.000 1.079 171 K CA 0.419 56.563 56.287 -0.239 0.000 0.979 171 K CB 0.345 32.535 32.500 -0.517 0.000 0.929 171 K HN 0.339 nan 8.250 nan 0.000 0.523 172 S N 0.988 116.617 115.700 -0.119 0.000 2.585 172 S HA 0.103 4.572 4.470 -0.001 0.000 0.273 172 S C 1.119 175.644 174.600 -0.124 0.000 1.339 172 S CA 0.005 58.077 58.200 -0.214 0.000 1.028 172 S CB 1.391 64.246 63.200 -0.574 0.000 0.906 172 S HN 0.160 nan 8.310 nan 0.000 0.528 173 T N 1.236 115.687 114.554 -0.171 0.000 3.021 173 T HA 0.106 4.455 4.350 -0.001 0.000 0.245 173 T C -0.170 174.265 174.700 -0.441 0.000 1.028 173 T CA 0.537 62.439 62.100 -0.329 0.000 1.139 173 T CB 0.021 68.700 68.868 -0.316 0.000 0.884 173 T HN 0.614 nan 8.240 nan 0.000 0.457 174 W N 0.527 121.743 121.300 -0.139 0.000 2.666 174 W HA 0.609 5.268 4.660 -0.001 0.000 0.334 174 W C -1.479 174.972 176.519 -0.113 0.000 1.051 174 W CA -1.032 56.295 57.345 -0.030 0.000 1.224 174 W CB 1.169 30.624 29.460 -0.008 0.000 1.405 174 W HN 0.010 nan 8.180 nan 0.000 0.513 175 Y N 1.204 121.669 120.300 0.275 0.000 2.373 175 Y HA 0.326 4.876 4.550 -0.001 0.000 0.336 175 Y C 0.210 176.200 175.900 0.150 0.000 0.979 175 Y CA -1.272 56.925 58.100 0.161 0.000 1.080 175 Y CB 1.980 40.475 38.460 0.058 0.000 1.190 175 Y HN 0.108 nan 8.280 nan 0.000 0.446 176 T N 4.245 118.945 114.554 0.243 0.000 2.739 176 T HA 0.418 4.767 4.350 -0.001 0.000 0.298 176 T C -0.268 174.469 174.700 0.063 0.000 0.929 176 T CA -0.369 61.818 62.100 0.146 0.000 1.014 176 T CB -0.208 68.758 68.868 0.164 0.000 0.914 176 T HN 0.274 nan 8.240 nan 0.000 0.509 177 V N 5.868 125.816 119.914 0.057 0.000 2.435 177 V HA 0.472 4.592 4.120 -0.001 0.000 0.290 177 V C 0.065 176.141 176.094 -0.030 0.000 1.030 177 V CA -1.017 61.269 62.300 -0.024 0.000 0.881 177 V CB 1.510 33.260 31.823 -0.121 0.000 0.983 177 V HN 0.762 nan 8.190 nan 0.000 0.445 178 M N 3.985 123.534 119.600 -0.085 0.000 2.318 178 M HA 0.867 5.346 4.480 -0.001 0.000 0.347 178 M C -0.161 176.125 176.300 -0.024 0.000 1.175 178 M CA -0.469 54.810 55.300 -0.036 0.000 1.075 178 M CB 1.095 33.679 32.600 -0.027 0.000 1.614 178 M HN 0.742 nan 8.290 nan 0.000 0.456 179 A N 1.981 124.826 122.820 0.042 0.000 2.587 179 A HA 0.729 5.049 4.320 -0.001 0.000 0.293 179 A C -1.004 176.610 177.584 0.051 0.000 1.087 179 A CA -0.782 51.261 52.037 0.010 0.000 0.692 179 A CB 1.319 20.271 19.000 -0.078 0.000 1.291 179 A HN 0.546 nan 8.150 nan 0.000 0.407 180 V N 2.026 121.954 119.914 0.022 0.000 2.479 180 V HA 0.243 4.363 4.120 -0.001 0.000 0.281 180 V C 1.532 177.663 176.094 0.061 0.000 1.031 180 V CA 1.057 63.375 62.300 0.030 0.000 1.038 180 V CB 0.502 32.334 31.823 0.015 0.000 0.981 180 V HN 1.139 nan 8.190 nan 0.000 0.478 181 T N -0.530 114.069 114.554 0.075 0.000 3.037 181 T HA 0.123 4.472 4.350 -0.001 0.000 0.252 181 T C 0.357 175.124 174.700 0.112 0.000 1.073 181 T CA 0.174 62.352 62.100 0.131 0.000 1.091 181 T CB 0.306 69.266 68.868 0.154 0.000 0.935 181 T HN 0.572 nan 8.240 nan 0.000 0.488 182 D N 1.185 121.625 120.400 0.068 0.000 2.375 182 D HA 0.334 4.974 4.640 -0.001 0.000 0.241 182 D C -2.458 173.858 176.300 0.027 0.000 1.361 182 D CA -2.041 51.990 54.000 0.052 0.000 0.995 182 D CB 2.154 42.986 40.800 0.053 0.000 1.312 182 D HN -0.186 nan 8.370 nan 0.000 0.576 183 P HA -0.080 nan 4.420 nan 0.000 0.217 183 P C 0.654 177.955 177.300 0.002 0.000 1.148 183 P CA 0.920 64.026 63.100 0.009 0.000 0.828 183 P CB 0.510 32.218 31.700 0.013 0.000 0.783 184 D N -1.125 119.281 120.400 0.009 0.000 2.269 184 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 184 D C 1.371 177.672 176.300 0.002 0.000 0.963 184 D CA 0.936 54.940 54.000 0.006 0.000 0.864 184 D CB -0.199 40.609 40.800 0.013 0.000 0.936 184 D HN 0.167 nan 8.370 nan 0.000 0.505 185 K N -0.358 120.043 120.400 0.002 0.000 2.387 185 K HA 0.260 4.579 4.320 -0.001 0.000 0.198 185 K C 1.119 177.708 176.600 -0.018 0.000 1.022 185 K CA 0.189 56.476 56.287 -0.001 0.000 1.128 185 K CB 0.948 33.454 32.500 0.010 0.000 0.853 185 K HN 0.124 nan 8.250 nan 0.000 0.523 186 G N 1.746 110.526 108.800 -0.033 0.000 2.611 186 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.301 186 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.301 186 G C 0.938 175.775 174.900 -0.105 0.000 1.233 186 G CA 0.404 45.463 45.100 -0.067 0.000 0.993 186 G HN 0.304 nan 8.290 nan 0.000 0.553 187 A N -0.553 122.172 122.820 -0.158 0.000 2.067 187 A HA 0.048 4.368 4.320 -0.001 0.000 0.219 187 A C 1.976 179.535 177.584 -0.042 0.000 1.158 187 A CA 2.144 54.048 52.037 -0.223 0.000 0.661 187 A CB -0.335 18.460 19.000 -0.343 0.000 0.801 187 A HN 0.584 nan 8.150 nan 0.000 0.452 188 N N -0.167 118.524 118.700 -0.015 0.000 2.461 188 N HA 0.022 4.761 4.740 -0.001 0.000 0.188 188 N C 1.105 176.622 175.510 0.011 0.000 1.134 188 N CA 0.880 53.940 53.050 0.016 0.000 0.878 188 N CB 0.237 38.734 38.487 0.017 0.000 0.972 188 N HN 0.453 nan 8.380 nan 0.000 0.456 189 G N -0.392 108.407 108.800 -0.002 0.000 3.774 189 G HA2 0.228 4.188 3.960 -0.001 0.000 0.287 189 G HA3 0.228 4.188 3.960 -0.001 0.000 0.287 189 G C 0.159 175.062 174.900 0.006 0.000 1.030 189 G CA -0.172 44.933 45.100 0.008 0.000 0.824 189 G HN 0.022 nan 8.290 nan 0.000 0.518 190 I N 1.452 122.024 120.570 0.004 0.000 2.385 190 I HA 0.454 4.623 4.170 -0.001 0.000 0.294 190 I C -0.073 176.020 176.117 -0.039 0.000 0.988 190 I CA -0.229 61.077 61.300 0.009 0.000 1.265 190 I CB 1.384 39.422 38.000 0.062 0.000 1.388 190 I HN -0.127 nan 8.210 nan 0.000 0.480 191 S N 3.558 119.199 115.700 -0.098 0.000 2.677 191 S HA 0.865 5.335 4.470 -0.001 0.000 0.304 191 S C -0.400 173.927 174.600 -0.455 0.000 1.108 191 S CA -0.690 57.306 58.200 -0.340 0.000 0.944 191 S CB 2.378 65.239 63.200 -0.566 0.000 1.127 191 S HN 0.756 nan 8.310 nan 0.000 0.511 192 A N 1.182 123.563 122.820 -0.731 0.000 2.355 192 A HA 0.876 5.196 4.320 -0.001 0.000 0.317 192 A C -1.464 175.598 177.584 -0.871 0.000 1.094 192 A CA -0.537 51.171 52.037 -0.548 0.000 0.764 192 A CB 0.389 19.227 19.000 -0.269 0.000 1.230 192 A HN 0.588 nan 8.150 nan 0.000 0.448 193 F N 1.467 121.309 119.950 -0.181 0.000 2.588 193 F HA 0.564 5.091 4.527 -0.001 0.000 0.310 193 F C 0.035 175.803 175.800 -0.054 0.000 1.082 193 F CA -0.959 56.946 58.000 -0.159 0.000 0.929 193 F CB 2.044 40.911 39.000 -0.222 0.000 1.254 193 F HN 0.271 nan 8.300 nan 0.000 0.455 194 M N 3.261 122.974 119.600 0.189 0.000 2.084 194 M HA 0.408 4.888 4.480 -0.001 0.000 0.351 194 M C -0.758 175.773 176.300 0.385 0.000 1.240 194 M CA -0.495 54.948 55.300 0.238 0.000 1.083 194 M CB 0.855 33.494 32.600 0.066 0.000 1.593 194 M HN 0.265 nan 8.290 nan 0.000 0.463 195 V N 3.559 123.691 119.914 0.364 0.000 2.513 195 V HA 0.385 4.504 4.120 -0.001 0.000 0.299 195 V C -0.039 176.152 176.094 0.162 0.000 1.035 195 V CA -0.808 61.597 62.300 0.175 0.000 0.889 195 V CB 1.982 33.736 31.823 -0.115 0.000 0.988 195 V HN 0.703 nan 8.190 nan 0.000 0.440 196 H N 4.058 123.026 119.070 -0.171 0.000 2.463 196 H HA 0.292 4.848 4.556 -0.001 0.000 0.332 196 H C 0.968 176.172 175.328 -0.206 0.000 1.127 196 H CA -0.547 55.223 56.048 -0.464 0.000 1.238 196 H CB 1.998 31.314 29.762 -0.744 0.000 1.478 196 H HN 0.799 nan 8.280 nan 0.000 0.499 197 K N 2.264 122.447 120.400 -0.362 0.000 2.228 197 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 197 K C 0.050 176.769 176.600 0.198 0.000 1.045 197 K CA 1.957 58.295 56.287 0.085 0.000 0.931 197 K CB 0.224 32.685 32.500 -0.064 0.000 0.727 197 K HN 0.383 nan 8.250 nan 0.000 0.458 198 D N 1.091 121.668 120.400 0.295 0.000 2.349 198 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 198 D C -0.478 175.911 176.300 0.148 0.000 1.063 198 D CA 0.123 54.247 54.000 0.206 0.000 0.847 198 D CB 0.026 40.929 40.800 0.171 0.000 0.933 198 D HN 0.183 nan 8.370 nan 0.000 0.513 199 D N 2.049 122.551 120.400 0.169 0.000 2.450 199 D HA 0.132 4.771 4.640 -0.001 0.000 0.247 199 D C 0.861 177.245 176.300 0.140 0.000 1.162 199 D CA 0.462 54.534 54.000 0.119 0.000 0.879 199 D CB 0.396 41.252 40.800 0.094 0.000 1.163 199 D HN 0.251 nan 8.370 nan 0.000 0.472 200 E N 0.620 120.875 120.200 0.091 0.000 2.414 200 E HA 0.410 4.760 4.350 -0.001 0.000 0.263 200 E C 1.354 178.009 176.600 0.092 0.000 1.000 200 E CA -0.157 56.287 56.400 0.072 0.000 0.914 200 E CB 0.143 29.869 29.700 0.044 0.000 0.948 200 E HN 0.698 nan 8.360 nan 0.000 0.444 201 G N 0.548 109.389 108.800 0.067 0.000 2.159 201 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.256 201 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.256 201 G C 0.061 175.018 174.900 0.095 0.000 0.977 201 G CA 0.373 45.514 45.100 0.068 0.000 0.652 201 G HN 1.459 nan 8.290 nan 0.000 0.531 202 F N 3.108 122.998 119.950 -0.100 0.000 2.411 202 F HA 0.696 5.222 4.527 -0.001 0.000 0.352 202 F C 0.438 176.073 175.800 -0.275 0.000 1.123 202 F CA -0.180 57.657 58.000 -0.272 0.000 1.044 202 F CB 1.531 40.383 39.000 -0.246 0.000 1.135 202 F HN 0.343 nan 8.300 nan 0.000 0.461 203 T N 2.734 116.745 114.554 -0.905 0.000 2.901 203 T HA 0.744 5.093 4.350 -0.001 0.000 0.293 203 T C -1.224 172.923 174.700 -0.922 0.000 1.084 203 T CA -0.925 60.712 62.100 -0.772 0.000 1.008 203 T CB 1.483 70.193 68.868 -0.262 0.000 1.170 203 T HN 0.381 nan 8.240 nan 0.000 0.509 204 V N 1.526 121.056 119.914 -0.640 0.000 2.394 204 V HA 0.704 4.824 4.120 -0.001 0.000 0.282 204 V C 1.093 176.999 176.094 -0.313 0.000 1.031 204 V CA -0.297 61.693 62.300 -0.517 0.000 0.881 204 V CB 1.141 32.754 31.823 -0.350 0.000 0.982 204 V HN 1.236 nan 8.190 nan 0.000 0.451 205 G N 5.239 113.791 108.800 -0.413 0.000 2.532 205 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 205 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 205 G C -2.659 172.188 174.900 -0.088 0.000 1.349 205 G CA -1.277 43.739 45.100 -0.140 0.000 1.038 205 G HN 0.583 nan 8.290 nan 0.000 0.518 206 P HA 0.215 nan 4.420 nan 0.000 0.270 206 P C -0.538 176.742 177.300 -0.034 0.000 1.223 206 P CA -0.153 62.934 63.100 -0.021 0.000 0.785 206 P CB 0.672 32.370 31.700 -0.004 0.000 0.923 207 K N 1.283 121.677 120.400 -0.010 0.000 2.144 207 K HA 0.213 4.533 4.320 -0.001 0.000 0.270 207 K C 0.429 177.040 176.600 0.019 0.000 1.005 207 K CA -0.562 55.732 56.287 0.013 0.000 0.932 207 K CB 0.623 33.142 32.500 0.032 0.000 1.021 207 K HN 0.411 nan 8.250 nan 0.000 0.462 208 E N 2.239 122.466 120.200 0.046 0.000 2.383 208 E HA 0.060 4.410 4.350 -0.001 0.000 0.264 208 E C -0.305 176.340 176.600 0.074 0.000 1.050 208 E CA -0.022 56.418 56.400 0.068 0.000 0.896 208 E CB 0.787 30.583 29.700 0.160 0.000 0.982 208 E HN 0.304 nan 8.360 nan 0.000 0.424 209 R N 2.303 122.841 120.500 0.063 0.000 2.216 209 R HA 0.238 4.578 4.340 -0.001 0.000 0.332 209 R C 0.252 176.590 176.300 0.063 0.000 1.056 209 R CA 0.022 56.153 56.100 0.052 0.000 0.901 209 R CB 0.772 31.094 30.300 0.036 0.000 1.039 209 R HN 0.255 nan 8.270 nan 0.000 0.456 210 K N 2.073 122.503 120.400 0.049 0.000 2.350 210 K HA 0.176 4.496 4.320 -0.001 0.000 0.241 210 K C 0.542 177.147 176.600 0.007 0.000 0.994 210 K CA -0.916 55.396 56.287 0.041 0.000 0.839 210 K CB 1.692 34.220 32.500 0.047 0.000 1.244 210 K HN 0.152 nan 8.250 nan 0.000 0.443 211 L N 0.669 121.885 121.223 -0.012 0.000 2.017 211 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 211 L C 0.638 177.481 176.870 -0.044 0.000 1.073 211 L CA 2.168 56.988 54.840 -0.033 0.000 0.745 211 L CB -0.396 41.634 42.059 -0.048 0.000 0.894 211 L HN 0.833 nan 8.230 nan 0.000 0.432 212 G N -2.314 106.456 108.800 -0.049 0.000 2.911 212 G HA2 0.375 4.334 3.960 -0.001 0.000 0.299 212 G HA3 0.375 4.334 3.960 -0.001 0.000 0.299 212 G C -0.083 174.794 174.900 -0.039 0.000 1.283 212 G CA -0.315 44.754 45.100 -0.052 0.000 0.805 212 G HN 0.709 nan 8.290 nan 0.000 0.548 213 I N -1.803 118.744 120.570 -0.037 0.000 3.161 213 I HA -0.302 3.868 4.170 -0.001 0.000 0.126 213 I C 1.254 177.377 176.117 0.010 0.000 0.947 213 I CA 1.121 62.416 61.300 -0.010 0.000 2.770 213 I CB -1.195 36.812 38.000 0.011 0.000 0.963 213 I HN 0.474 nan 8.210 nan 0.000 0.348 214 K N 2.002 122.402 120.400 0.000 0.000 2.103 214 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 214 K C 2.107 178.725 176.600 0.030 0.000 1.048 214 K CA 1.758 58.054 56.287 0.014 0.000 0.930 214 K CB -0.236 32.265 32.500 0.001 0.000 0.716 214 K HN 0.808 nan 8.250 nan 0.000 0.444 215 G N 0.686 109.496 108.800 0.017 0.000 2.572 215 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 215 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 215 G C 0.512 175.449 174.900 0.062 0.000 1.133 215 G CA -0.075 45.039 45.100 0.024 0.000 0.791 215 G HN 0.196 nan 8.290 nan 0.000 0.538 216 S N 2.021 117.761 115.700 0.068 0.000 2.455 216 S HA 0.421 4.891 4.470 -0.001 0.000 0.278 216 S C -2.464 172.237 174.600 0.168 0.000 1.216 216 S CA -1.517 56.761 58.200 0.131 0.000 1.055 216 S CB 0.956 64.228 63.200 0.121 0.000 0.939 216 S HN -0.030 nan 8.310 nan 0.000 0.494 217 P HA 0.200 nan 4.420 nan 0.000 0.271 217 P C -0.979 176.416 177.300 0.158 0.000 1.220 217 P CA -0.118 63.081 63.100 0.164 0.000 0.768 217 P CB 0.612 32.400 31.700 0.147 0.000 0.848 218 T N 2.036 116.675 114.554 0.141 0.000 2.934 218 T HA 0.484 4.833 4.350 -0.001 0.000 0.328 218 T C -0.090 174.674 174.700 0.106 0.000 1.068 218 T CA -0.557 61.647 62.100 0.173 0.000 1.018 218 T CB 0.469 69.477 68.868 0.234 0.000 1.009 218 T HN 0.446 nan 8.240 nan 0.000 0.471 219 T N 0.576 115.174 114.554 0.073 0.000 2.924 219 T HA 0.634 4.984 4.350 -0.001 0.000 0.291 219 T C -0.284 174.354 174.700 -0.103 0.000 1.045 219 T CA -1.037 61.046 62.100 -0.028 0.000 1.015 219 T CB 1.670 70.511 68.868 -0.044 0.000 1.103 219 T HN 0.388 nan 8.240 nan 0.000 0.496 220 E N 0.632 120.702 120.200 -0.216 0.000 2.392 220 E HA 0.525 4.875 4.350 -0.001 0.000 0.259 220 E C -0.662 175.606 176.600 -0.552 0.000 1.108 220 E CA -0.550 55.638 56.400 -0.354 0.000 0.916 220 E CB 0.710 30.188 29.700 -0.369 0.000 0.989 220 E HN 0.456 nan 8.360 nan 0.000 0.432 221 L N 2.041 122.895 121.223 -0.615 0.000 2.408 221 L HA 0.443 4.783 4.340 -0.001 0.000 0.268 221 L C -1.362 175.017 176.870 -0.819 0.000 0.986 221 L CA -1.012 53.395 54.840 -0.722 0.000 0.820 221 L CB 1.020 42.907 42.059 -0.287 0.000 1.303 221 L HN 0.495 nan 8.230 nan 0.000 0.411 222 Y N 1.479 121.492 120.300 -0.479 0.000 2.393 222 Y HA 0.584 5.134 4.550 -0.001 0.000 0.341 222 Y C -0.681 174.918 175.900 -0.501 0.000 0.988 222 Y CA -1.013 56.893 58.100 -0.324 0.000 1.078 222 Y CB 1.408 39.743 38.460 -0.208 0.000 1.203 222 Y HN 0.215 nan 8.280 nan 0.000 0.453 223 F N 1.585 121.645 119.950 0.183 0.000 2.403 223 F HA 0.456 4.983 4.527 -0.001 0.000 0.355 223 F C -0.153 175.701 175.800 0.090 0.000 1.119 223 F CA -0.859 57.226 58.000 0.142 0.000 1.007 223 F CB 1.770 40.827 39.000 0.095 0.000 1.194 223 F HN 0.375 nan 8.300 nan 0.000 0.443 224 E N 3.547 123.857 120.200 0.183 0.000 2.235 224 E HA 0.302 4.652 4.350 -0.001 0.000 0.252 224 E C -0.488 176.166 176.600 0.091 0.000 0.886 224 E CA -0.536 55.927 56.400 0.105 0.000 0.767 224 E CB 0.252 29.978 29.700 0.043 0.000 1.205 224 E HN 0.427 nan 8.360 nan 0.000 0.421 225 N N 2.807 121.557 118.700 0.083 0.000 2.678 225 N HA -0.235 4.504 4.740 -0.001 0.000 0.268 225 N C -1.003 174.557 175.510 0.083 0.000 1.010 225 N CA 0.874 53.964 53.050 0.066 0.000 0.784 225 N CB -1.314 37.197 38.487 0.041 0.000 0.905 225 N HN 0.466 nan 8.380 nan 0.000 0.552 226 C N 0.853 120.226 119.300 0.122 0.000 2.227 226 C HA 0.580 5.040 4.460 -0.001 0.000 0.333 226 C C 1.126 176.171 174.990 0.091 0.000 1.145 226 C CA -0.334 58.770 59.018 0.144 0.000 1.643 226 C CB -1.311 26.598 27.740 0.280 0.000 2.185 226 C HN 0.547 nan 8.230 nan 0.000 0.497 227 R N 6.132 126.677 120.500 0.075 0.000 2.254 227 R HA 0.747 5.086 4.340 -0.001 0.000 0.318 227 R C -0.449 175.895 176.300 0.073 0.000 1.031 227 R CA -0.092 56.045 56.100 0.060 0.000 0.905 227 R CB 0.313 30.638 30.300 0.042 0.000 1.050 227 R HN 1.047 nan 8.270 nan 0.000 0.456 228 I N -0.719 119.906 120.570 0.093 0.000 2.828 228 I HA 0.750 4.919 4.170 -0.001 0.000 0.302 228 I C -2.685 173.532 176.117 0.167 0.000 1.101 228 I CA -3.330 58.045 61.300 0.125 0.000 1.031 228 I CB 2.936 41.012 38.000 0.126 0.000 1.231 228 I HN 0.353 nan 8.210 nan 0.000 0.427 229 P HA 0.075 nan 4.420 nan 0.000 0.268 229 P C 0.827 178.290 177.300 0.271 0.000 1.208 229 P CA 0.095 63.291 63.100 0.160 0.000 0.777 229 P CB 0.757 32.537 31.700 0.134 0.000 0.875 230 G N 2.160 111.085 108.800 0.209 0.000 2.448 230 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 230 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 230 G C 0.877 176.009 174.900 0.387 0.000 1.127 230 G CA 0.607 45.894 45.100 0.311 0.000 0.766 230 G HN 0.592 nan 8.290 nan 0.000 0.552 231 D N 0.339 120.879 120.400 0.233 0.000 2.392 231 D HA -0.060 4.580 4.640 -0.001 0.000 0.228 231 D C 1.969 178.370 176.300 0.169 0.000 1.003 231 D CA 0.149 54.254 54.000 0.174 0.000 0.917 231 D CB -0.255 40.611 40.800 0.109 0.000 0.890 231 D HN 0.134 nan 8.370 nan 0.000 0.532 232 R N 0.231 120.882 120.500 0.251 0.000 2.236 232 R HA 0.193 4.533 4.340 -0.001 0.000 0.208 232 R C 1.065 177.460 176.300 0.158 0.000 1.036 232 R CA -0.265 55.969 56.100 0.224 0.000 1.001 232 R CB -0.401 30.079 30.300 0.299 0.000 0.896 232 R HN 0.363 nan 8.270 nan 0.000 0.464 233 I N 1.787 122.432 120.570 0.125 0.000 2.648 233 I HA 0.010 4.180 4.170 -0.001 0.000 0.284 233 I C -0.181 175.809 176.117 -0.212 0.000 1.153 233 I CA 0.015 61.165 61.300 -0.249 0.000 1.426 233 I CB 0.572 38.380 38.000 -0.320 0.000 1.381 233 I HN -0.089 nan 8.210 nan 0.000 0.571 234 I N 8.294 128.667 120.570 -0.328 0.000 2.304 234 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 234 I C 0.935 176.929 176.117 -0.204 0.000 1.018 234 I CA -0.020 61.151 61.300 -0.215 0.000 1.260 234 I CB 0.456 38.338 38.000 -0.196 0.000 1.390 234 I HN 0.910 nan 8.210 nan 0.000 0.475 235 G N 5.775 114.498 108.800 -0.128 0.000 2.601 235 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.261 235 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.261 235 G C -0.172 174.671 174.900 -0.095 0.000 1.289 235 G CA -0.610 44.434 45.100 -0.094 0.000 0.920 235 G HN 0.576 nan 8.290 nan 0.000 0.571 236 E N 1.496 121.656 120.200 -0.067 0.000 2.373 236 E HA 0.390 4.740 4.350 -0.001 0.000 0.263 236 E C -1.959 174.598 176.600 -0.071 0.000 1.073 236 E CA -1.492 54.886 56.400 -0.037 0.000 0.894 236 E CB 0.360 30.054 29.700 -0.010 0.000 1.008 236 E HN 0.226 nan 8.360 nan 0.000 0.420 237 P HA -0.014 nan 4.420 nan 0.000 0.262 237 P C 0.571 177.854 177.300 -0.029 0.000 1.182 237 P CA 1.100 64.180 63.100 -0.033 0.000 0.761 237 P CB 0.332 32.101 31.700 0.115 0.000 0.795 238 G N 2.197 110.962 108.800 -0.058 0.000 2.157 238 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 238 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 238 G C 0.631 175.524 174.900 -0.012 0.000 0.979 238 G CA 0.485 45.574 45.100 -0.019 0.000 0.650 238 G HN 0.663 nan 8.290 nan 0.000 0.529 239 T N -2.376 112.151 114.554 -0.045 0.000 3.092 239 T HA 0.485 4.835 4.350 -0.001 0.000 0.258 239 T C 2.113 176.794 174.700 -0.032 0.000 1.031 239 T CA 1.050 63.135 62.100 -0.025 0.000 0.925 239 T CB 0.771 69.616 68.868 -0.039 0.000 1.036 239 T HN 1.015 nan 8.240 nan 0.000 0.544 240 G N 0.875 109.644 108.800 -0.052 0.000 2.422 240 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.218 240 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.218 240 G C 1.019 175.946 174.900 0.046 0.000 1.146 240 G CA 0.345 45.410 45.100 -0.057 0.000 0.769 240 G HN 0.457 nan 8.290 nan 0.000 0.547 241 F N 2.383 122.309 119.950 -0.041 0.000 2.128 241 F HA 0.088 4.615 4.527 -0.001 0.000 0.295 241 F C 3.015 178.818 175.800 0.006 0.000 1.100 241 F CA 2.079 60.075 58.000 -0.007 0.000 1.260 241 F CB -0.403 38.595 39.000 -0.002 0.000 1.009 241 F HN 0.227 nan 8.300 nan 0.000 0.476 242 K N -0.300 120.139 120.400 0.066 0.000 2.059 242 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 242 K C 1.971 178.527 176.600 -0.074 0.000 1.050 242 K CA 2.386 58.664 56.287 -0.015 0.000 0.927 242 K CB -1.922 30.594 32.500 0.026 0.000 0.714 242 K HN 0.415 nan 8.250 nan 0.000 0.447 243 T N 0.095 114.612 114.554 -0.061 0.000 2.821 243 T HA 0.106 4.455 4.350 -0.001 0.000 0.267 243 T C 2.370 177.030 174.700 -0.066 0.000 1.046 243 T CA 1.167 63.230 62.100 -0.061 0.000 1.139 243 T CB -0.428 68.403 68.868 -0.062 0.000 0.871 243 T HN 0.664 nan 8.240 nan 0.000 0.454 244 A N 1.469 124.232 122.820 -0.096 0.000 1.883 244 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 244 A C 2.280 179.754 177.584 -0.183 0.000 1.186 244 A CA 1.234 53.221 52.037 -0.083 0.000 0.624 244 A CB -0.833 18.067 19.000 -0.168 0.000 0.822 244 A HN 0.474 nan 8.150 nan 0.000 0.444 245 L N -0.952 120.083 121.223 -0.312 0.000 2.056 245 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 245 L C 3.099 179.902 176.870 -0.112 0.000 1.078 245 L CA 1.105 55.800 54.840 -0.242 0.000 0.749 245 L CB -0.647 41.265 42.059 -0.245 0.000 0.901 245 L HN 0.447 nan 8.230 nan 0.000 0.433 246 A N -0.373 122.405 122.820 -0.068 0.000 1.933 246 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 246 A C 2.354 179.978 177.584 0.067 0.000 1.175 246 A CA 2.160 54.208 52.037 0.019 0.000 0.628 246 A CB -0.831 18.181 19.000 0.021 0.000 0.814 246 A HN 0.375 nan 8.150 nan 0.000 0.444 247 T N 0.721 115.258 114.554 -0.030 0.000 2.652 247 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 247 T C 1.801 176.444 174.700 -0.096 0.000 1.039 247 T CA 1.652 63.703 62.100 -0.082 0.000 1.153 247 T CB -0.463 68.303 68.868 -0.169 0.000 0.863 247 T HN 0.391 nan 8.240 nan 0.000 0.428 248 L N 0.882 122.027 121.223 -0.130 0.000 2.079 248 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 248 L C 2.534 179.341 176.870 -0.105 0.000 1.081 248 L CA 1.148 55.907 54.840 -0.136 0.000 0.752 248 L CB -0.663 41.323 42.059 -0.121 0.000 0.896 248 L HN 0.172 nan 8.230 nan 0.000 0.433 249 D N -0.709 119.639 120.400 -0.086 0.000 2.133 249 D HA -0.199 4.441 4.640 -0.001 0.000 0.195 249 D C 1.943 178.099 176.300 -0.240 0.000 0.997 249 D CA 1.362 55.270 54.000 -0.154 0.000 0.840 249 D CB -0.166 40.531 40.800 -0.171 0.000 0.947 249 D HN 0.452 nan 8.370 nan 0.000 0.452 250 H N -1.285 117.728 119.070 -0.095 0.000 2.539 250 H HA 0.125 4.681 4.556 -0.001 0.000 0.269 250 H C 1.444 176.698 175.328 -0.122 0.000 0.980 250 H CA 1.186 57.179 56.048 -0.091 0.000 1.152 250 H CB 0.638 30.348 29.762 -0.086 0.000 1.407 250 H HN 0.257 nan 8.280 nan 0.000 0.564 251 T N -3.276 111.237 114.554 -0.069 0.000 2.980 251 T HA 0.099 4.449 4.350 -0.001 0.000 0.252 251 T C 1.873 176.495 174.700 -0.129 0.000 0.962 251 T CA -0.398 61.626 62.100 -0.128 0.000 0.932 251 T CB 0.433 69.177 68.868 -0.208 0.000 1.188 251 T HN 0.019 nan 8.240 nan 0.000 0.500 252 R N 2.020 122.448 120.500 -0.120 0.000 2.119 252 R HA -0.036 4.303 4.340 -0.001 0.000 0.246 252 R C -0.854 175.399 176.300 -0.078 0.000 1.146 252 R CA 2.234 58.272 56.100 -0.103 0.000 0.962 252 R CB -1.292 28.950 30.300 -0.097 0.000 0.863 252 R HN 0.396 nan 8.270 nan 0.000 0.442 253 P HA -0.129 nan 4.420 nan 0.000 0.220 253 P C 1.150 178.438 177.300 -0.020 0.000 1.148 253 P CA 1.626 64.706 63.100 -0.033 0.000 0.803 253 P CB -0.098 31.593 31.700 -0.016 0.000 0.782 254 T N -3.231 111.296 114.554 -0.044 0.000 2.867 254 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 254 T C 1.727 176.399 174.700 -0.047 0.000 1.057 254 T CA 0.876 62.950 62.100 -0.043 0.000 1.136 254 T CB -0.914 67.906 68.868 -0.079 0.000 0.874 254 T HN -0.126 nan 8.240 nan 0.000 0.466 255 I N 2.254 122.783 120.570 -0.069 0.000 2.439 255 I HA 0.100 4.270 4.170 -0.001 0.000 0.251 255 I C 2.938 179.054 176.117 -0.002 0.000 1.139 255 I CA 0.963 62.238 61.300 -0.042 0.000 1.438 255 I CB -1.903 36.055 38.000 -0.069 0.000 1.085 255 I HN 0.449 nan 8.210 nan 0.000 0.427 256 G N 1.097 109.889 108.800 -0.013 0.000 2.476 256 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 256 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 256 G C 1.860 176.756 174.900 -0.007 0.000 1.164 256 G CA 1.162 46.257 45.100 -0.009 0.000 0.768 256 G HN 0.475 nan 8.290 nan 0.000 0.560 257 A N 0.174 122.999 122.820 0.009 0.000 1.902 257 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 257 A C 2.304 179.899 177.584 0.019 0.000 1.181 257 A CA 2.099 54.156 52.037 0.032 0.000 0.623 257 A CB -0.571 18.475 19.000 0.076 0.000 0.818 257 A HN 0.496 nan 8.150 nan 0.000 0.443 258 Q N -0.435 119.372 119.800 0.013 0.000 2.061 258 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 258 Q C 2.185 178.191 176.000 0.010 0.000 0.984 258 Q CA 1.932 57.745 55.803 0.017 0.000 0.846 258 Q CB -0.367 28.391 28.738 0.033 0.000 0.902 258 Q HN 0.599 nan 8.270 nan 0.000 0.421 259 A N -0.084 122.739 122.820 0.005 0.000 1.902 259 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 259 A C 2.233 179.795 177.584 -0.036 0.000 1.181 259 A CA 1.453 53.479 52.037 -0.017 0.000 0.623 259 A CB -0.747 18.237 19.000 -0.028 0.000 0.818 259 A HN 0.316 nan 8.150 nan 0.000 0.443 260 V N 0.020 119.912 119.914 -0.037 0.000 2.287 260 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 260 V C 2.830 178.908 176.094 -0.026 0.000 1.053 260 V CA 2.102 64.374 62.300 -0.046 0.000 1.027 260 V CB -1.488 30.297 31.823 -0.063 0.000 0.646 260 V HN 0.617 nan 8.190 nan 0.000 0.447 261 G N -0.096 108.698 108.800 -0.009 0.000 2.459 261 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 261 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 261 G C 1.560 176.454 174.900 -0.009 0.000 1.183 261 G CA 1.240 46.338 45.100 -0.003 0.000 0.776 261 G HN 0.493 nan 8.290 nan 0.000 0.552 262 I N 1.582 122.144 120.570 -0.014 0.000 2.118 262 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 262 I C 3.331 179.436 176.117 -0.021 0.000 1.070 262 I CA 1.235 62.523 61.300 -0.019 0.000 1.327 262 I CB -0.352 37.633 38.000 -0.025 0.000 1.034 262 I HN 0.247 nan 8.210 nan 0.000 0.405 263 A N 0.093 122.895 122.820 -0.029 0.000 1.908 263 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 263 A C 2.254 179.830 177.584 -0.013 0.000 1.181 263 A CA 2.169 54.188 52.037 -0.031 0.000 0.627 263 A CB -0.706 18.263 19.000 -0.052 0.000 0.818 263 A HN 0.460 nan 8.150 nan 0.000 0.445 264 Q N -0.135 119.659 119.800 -0.010 0.000 2.096 264 Q HA -0.057 4.283 4.340 -0.001 0.000 0.204 264 Q C 1.949 177.958 176.000 0.015 0.000 0.982 264 Q CA 2.317 58.121 55.803 0.003 0.000 0.850 264 Q CB -0.995 27.745 28.738 0.004 0.000 0.901 264 Q HN 0.496 nan 8.270 nan 0.000 0.422 265 G N -0.303 108.503 108.800 0.011 0.000 2.408 265 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 265 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 265 G C 1.462 176.381 174.900 0.032 0.000 1.150 265 G CA 0.883 45.994 45.100 0.019 0.000 0.776 265 G HN 0.525 nan 8.290 nan 0.000 0.542 266 A N 0.617 123.448 122.820 0.019 0.000 1.877 266 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 266 A C 2.360 179.989 177.584 0.075 0.000 1.186 266 A CA 1.694 53.749 52.037 0.029 0.000 0.620 266 A CB -0.537 18.464 19.000 0.002 0.000 0.822 266 A HN 0.488 nan 8.150 nan 0.000 0.443 267 L N 0.255 121.510 121.223 0.054 0.000 2.012 267 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 267 L C 1.685 178.601 176.870 0.078 0.000 1.073 267 L CA 2.737 57.615 54.840 0.063 0.000 0.748 267 L CB -0.742 41.338 42.059 0.036 0.000 0.891 267 L HN 0.356 nan 8.230 nan 0.000 0.431 268 D N 0.160 120.600 120.400 0.068 0.000 2.104 268 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 268 D C 2.211 178.579 176.300 0.113 0.000 0.994 268 D CA 1.721 55.765 54.000 0.073 0.000 0.830 268 D CB -0.391 40.444 40.800 0.059 0.000 0.959 268 D HN 0.545 nan 8.370 nan 0.000 0.452 269 A N 1.009 123.925 122.820 0.159 0.000 1.902 269 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 269 A C 2.328 180.120 177.584 0.345 0.000 1.181 269 A CA 2.380 54.587 52.037 0.284 0.000 0.623 269 A CB -0.762 18.413 19.000 0.291 0.000 0.818 269 A HN 0.248 nan 8.150 nan 0.000 0.443 270 A N -0.203 122.806 122.820 0.315 0.000 1.930 270 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 270 A C 2.123 179.734 177.584 0.045 0.000 1.175 270 A CA 1.466 53.618 52.037 0.193 0.000 0.627 270 A CB -0.579 18.538 19.000 0.194 0.000 0.815 270 A HN 0.498 nan 8.150 nan 0.000 0.443 271 I N -0.257 120.347 120.570 0.057 0.000 2.142 271 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 271 I C 3.023 179.135 176.117 -0.007 0.000 1.078 271 I CA 1.118 62.429 61.300 0.020 0.000 1.343 271 I CB -0.405 37.612 38.000 0.029 0.000 1.046 271 I HN 0.353 nan 8.210 nan 0.000 0.405 272 A N 0.090 122.925 122.820 0.024 0.000 1.883 272 A HA -0.310 4.010 4.320 -0.001 0.000 0.217 272 A C 2.324 179.872 177.584 -0.060 0.000 1.186 272 A CA 1.923 53.965 52.037 0.009 0.000 0.624 272 A CB -1.179 17.861 19.000 0.067 0.000 0.822 272 A HN 0.548 nan 8.150 nan 0.000 0.444 273 Y N 1.467 121.617 120.300 -0.250 0.000 2.200 273 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 273 Y C 2.926 178.573 175.900 -0.423 0.000 1.137 273 Y CA 2.502 60.307 58.100 -0.491 0.000 1.163 273 Y CB -0.434 37.283 38.460 -1.238 0.000 0.988 273 Y HN 0.457 nan 8.280 nan 0.000 0.518 274 T N -2.164 112.218 114.554 -0.286 0.000 2.915 274 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 274 T C 1.686 176.246 174.700 -0.233 0.000 1.071 274 T CA 1.464 63.417 62.100 -0.246 0.000 1.132 274 T CB -0.302 68.506 68.868 -0.101 0.000 0.878 274 T HN 0.303 nan 8.240 nan 0.000 0.479 275 K N 0.921 121.205 120.400 -0.194 0.000 2.155 275 K HA 0.036 4.355 4.320 -0.001 0.000 0.203 275 K C 2.915 179.398 176.600 -0.194 0.000 1.052 275 K CA 1.419 57.616 56.287 -0.150 0.000 0.948 275 K CB -0.173 32.269 32.500 -0.096 0.000 0.728 275 K HN 0.697 nan 8.250 nan 0.000 0.448 276 E N 1.460 121.486 120.200 -0.289 0.000 2.127 276 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 276 E C 0.975 177.343 176.600 -0.385 0.000 0.964 276 E CA 0.232 56.453 56.400 -0.299 0.000 0.832 276 E CB -0.156 29.370 29.700 -0.291 0.000 0.790 276 E HN 0.048 nan 8.360 nan 0.000 0.465 277 R N 1.687 121.815 120.500 -0.619 0.000 2.370 277 R HA 0.248 4.588 4.340 -0.001 0.000 0.309 277 R C -0.886 175.223 176.300 -0.318 0.000 1.059 277 R CA 0.058 55.802 56.100 -0.593 0.000 0.981 277 R CB -0.169 29.545 30.300 -0.977 0.000 0.972 277 R HN 0.173 nan 8.270 nan 0.000 0.437 278 K N 3.642 123.906 120.400 -0.226 0.000 2.221 278 K HA 0.382 4.701 4.320 -0.001 0.000 0.258 278 K C -0.656 175.861 176.600 -0.138 0.000 0.944 278 K CA -0.850 55.350 56.287 -0.145 0.000 0.823 278 K CB 1.811 34.243 32.500 -0.114 0.000 1.113 278 K HN 0.486 nan 8.250 nan 0.000 0.431 279 Q N 1.721 121.454 119.800 -0.110 0.000 2.421 279 Q HA 0.328 4.668 4.340 -0.001 0.000 0.280 279 Q C -0.608 175.326 176.000 -0.110 0.000 1.085 279 Q CA -0.755 54.902 55.803 -0.243 0.000 0.807 279 Q CB 1.620 30.165 28.738 -0.321 0.000 1.405 279 Q HN 0.629 nan 8.270 nan 0.000 0.419 280 F N 0.367 120.301 119.950 -0.027 0.000 3.084 280 F HA -0.257 4.270 4.527 -0.000 0.000 0.286 280 F C 1.108 176.890 175.800 -0.030 0.000 0.855 280 F CA 1.154 59.138 58.000 -0.026 0.000 1.091 280 F CB -2.102 36.883 39.000 -0.026 0.000 1.177 280 F HN 0.916 nan 8.300 nan 0.000 0.542 281 G N -0.073 108.758 108.800 0.052 0.000 2.159 281 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.256 281 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.256 281 G C 0.178 175.089 174.900 0.017 0.000 0.977 281 G CA 0.277 45.393 45.100 0.027 0.000 0.652 281 G HN 1.013 nan 8.290 nan 0.000 0.531 282 R N -1.720 118.794 120.500 0.023 0.000 2.734 282 R HA 0.647 4.987 4.340 -0.001 0.000 0.271 282 R C -3.427 172.862 176.300 -0.019 0.000 1.021 282 R CA -2.156 53.944 56.100 0.001 0.000 0.893 282 R CB 0.690 30.998 30.300 0.015 0.000 1.244 282 R HN 0.000 nan 8.270 nan 0.000 0.464 283 P HA -0.093 nan 4.420 nan 0.000 0.266 283 P C 1.160 178.428 177.300 -0.054 0.000 1.193 283 P CA -0.206 62.846 63.100 -0.081 0.000 0.770 283 P CB 0.662 32.312 31.700 -0.083 0.000 0.836 284 V N 0.867 120.734 119.914 -0.077 0.000 2.720 284 V HA -0.207 3.912 4.120 -0.001 0.000 0.256 284 V C 1.734 177.810 176.094 -0.030 0.000 1.082 284 V CA 2.109 64.391 62.300 -0.029 0.000 1.101 284 V CB -1.869 29.939 31.823 -0.024 0.000 0.693 284 V HN 0.585 nan 8.190 nan 0.000 0.479 285 S N -0.163 115.504 115.700 -0.055 0.000 2.507 285 S HA -0.173 4.297 4.470 -0.001 0.000 0.235 285 S C 1.383 175.967 174.600 -0.026 0.000 0.988 285 S CA 1.264 59.442 58.200 -0.037 0.000 0.944 285 S CB -0.656 62.516 63.200 -0.047 0.000 0.762 285 S HN 0.579 nan 8.310 nan 0.000 0.526 286 D N 2.235 122.618 120.400 -0.028 0.000 2.350 286 D HA 0.072 4.712 4.640 -0.001 0.000 0.216 286 D C 0.016 176.294 176.300 -0.038 0.000 0.968 286 D CA 0.465 54.449 54.000 -0.026 0.000 0.894 286 D CB -0.245 40.542 40.800 -0.021 0.000 0.909 286 D HN 0.456 nan 8.370 nan 0.000 0.520 287 N N 1.009 119.684 118.700 -0.042 0.000 2.444 287 N HA -0.002 4.738 4.740 -0.001 0.000 0.271 287 N C 0.879 176.323 175.510 -0.109 0.000 1.069 287 N CA -0.050 52.956 53.050 -0.073 0.000 0.965 287 N CB 1.597 40.050 38.487 -0.058 0.000 1.092 287 N HN 0.163 nan 8.380 nan 0.000 0.476 288 Q N 2.340 122.030 119.800 -0.184 0.000 2.124 288 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 288 Q C 1.704 177.446 176.000 -0.429 0.000 0.977 288 Q CA 1.664 57.264 55.803 -0.339 0.000 0.850 288 Q CB -0.149 28.304 28.738 -0.475 0.000 0.901 288 Q HN 0.852 nan 8.270 nan 0.000 0.429 289 G N -0.136 108.492 108.800 -0.287 0.000 2.440 289 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 289 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 289 G C 1.372 176.246 174.900 -0.042 0.000 1.154 289 G CA 1.057 46.058 45.100 -0.164 0.000 0.767 289 G HN 0.305 nan 8.290 nan 0.000 0.552 290 V N 0.342 120.237 119.914 -0.031 0.000 2.379 290 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 290 V C 2.877 179.006 176.094 0.057 0.000 1.044 290 V CA 2.055 64.366 62.300 0.019 0.000 1.036 290 V CB -0.478 31.349 31.823 0.007 0.000 0.664 290 V HN 0.432 nan 8.190 nan 0.000 0.453 291 Q N -0.778 119.054 119.800 0.054 0.000 2.096 291 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 291 Q C 2.216 178.392 176.000 0.293 0.000 0.982 291 Q CA 1.795 57.681 55.803 0.139 0.000 0.850 291 Q CB -0.251 28.567 28.738 0.133 0.000 0.901 291 Q HN 0.530 nan 8.270 nan 0.000 0.422 292 F N 0.376 120.328 119.950 0.002 0.000 2.186 292 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 292 F C 2.223 178.027 175.800 0.006 0.000 1.090 292 F CA 0.804 58.806 58.000 0.004 0.000 1.307 292 F CB -0.709 38.292 39.000 0.002 0.000 1.019 292 F HN 0.125 nan 8.300 nan 0.000 0.489 293 M N -0.434 119.288 119.600 0.203 0.000 2.117 293 M HA -0.198 4.282 4.480 -0.001 0.000 0.262 293 M C 2.037 178.387 176.300 0.083 0.000 1.065 293 M CA 1.687 57.055 55.300 0.114 0.000 1.114 293 M CB -0.321 32.330 32.600 0.085 0.000 1.361 293 M HN 0.144 nan 8.290 nan 0.000 0.408 294 L N 0.175 121.450 121.223 0.086 0.000 2.042 294 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 294 L C 2.793 179.692 176.870 0.049 0.000 1.076 294 L CA 1.329 56.206 54.840 0.063 0.000 0.749 294 L CB -1.085 41.010 42.059 0.059 0.000 0.893 294 L HN 0.407 nan 8.230 nan 0.000 0.432 295 A N -0.097 122.756 122.820 0.055 0.000 1.877 295 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 295 A C 1.951 179.534 177.584 -0.001 0.000 1.186 295 A CA 2.016 54.061 52.037 0.013 0.000 0.620 295 A CB -0.575 18.409 19.000 -0.026 0.000 0.822 295 A HN 0.363 nan 8.150 nan 0.000 0.443 296 D N -0.341 120.064 120.400 0.008 0.000 2.123 296 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 296 D C 2.006 178.308 176.300 0.003 0.000 0.992 296 D CA 1.610 55.612 54.000 0.003 0.000 0.833 296 D CB -0.375 40.435 40.800 0.018 0.000 0.954 296 D HN 0.524 nan 8.370 nan 0.000 0.455 297 M N 0.572 120.178 119.600 0.011 0.000 2.067 297 M HA -0.133 4.347 4.480 -0.001 0.000 0.260 297 M C 2.380 178.677 176.300 -0.005 0.000 1.069 297 M CA 1.709 57.010 55.300 0.000 0.000 1.117 297 M CB -0.248 32.361 32.600 0.015 0.000 1.334 297 M HN -0.022 nan 8.290 nan 0.000 0.407 298 A N 0.087 122.910 122.820 0.005 0.000 1.902 298 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 298 A C 2.229 179.815 177.584 0.003 0.000 1.181 298 A CA 1.943 53.983 52.037 0.004 0.000 0.623 298 A CB -0.800 18.206 19.000 0.010 0.000 0.818 298 A HN 0.596 nan 8.150 nan 0.000 0.443 299 M N -0.387 119.215 119.600 0.003 0.000 2.065 299 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 299 M C 1.995 178.315 176.300 0.033 0.000 1.069 299 M CA 2.291 57.597 55.300 0.011 0.000 1.110 299 M CB -0.251 32.350 32.600 0.002 0.000 1.328 299 M HN 0.347 nan 8.290 nan 0.000 0.405 300 K N 0.298 120.714 120.400 0.027 0.000 2.057 300 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 300 K C 1.850 178.449 176.600 -0.001 0.000 1.049 300 K CA 1.720 58.028 56.287 0.034 0.000 0.931 300 K CB -0.372 32.099 32.500 -0.047 0.000 0.714 300 K HN 0.443 nan 8.250 nan 0.000 0.440 301 I N 1.040 121.591 120.570 -0.031 0.000 2.208 301 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 301 I C 2.508 178.613 176.117 -0.020 0.000 1.097 301 I CA 1.234 62.510 61.300 -0.041 0.000 1.363 301 I CB -0.170 37.809 38.000 -0.034 0.000 1.051 301 I HN 0.192 nan 8.210 nan 0.000 0.413 302 E N 1.333 121.533 120.200 -0.000 0.000 2.072 302 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 302 E C 2.103 178.707 176.600 0.007 0.000 0.982 302 E CA 1.502 57.898 56.400 -0.008 0.000 0.803 302 E CB -0.154 29.548 29.700 0.003 0.000 0.755 302 E HN 0.393 nan 8.360 nan 0.000 0.453 303 A N 1.029 123.893 122.820 0.073 0.000 1.883 303 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 303 A C 2.485 180.175 177.584 0.177 0.000 1.186 303 A CA 2.297 54.407 52.037 0.121 0.000 0.624 303 A CB -1.193 17.931 19.000 0.207 0.000 0.822 303 A HN 0.396 nan 8.150 nan 0.000 0.444 304 A N -0.320 122.675 122.820 0.292 0.000 1.883 304 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 304 A C 2.268 179.846 177.584 -0.010 0.000 1.186 304 A CA 1.929 54.111 52.037 0.241 0.000 0.624 304 A CB -0.561 18.461 19.000 0.036 0.000 0.822 304 A HN 0.590 nan 8.150 nan 0.000 0.444 305 R N -0.281 120.142 120.500 -0.128 0.000 2.080 305 R HA -0.119 4.221 4.340 -0.001 0.000 0.236 305 R C 2.041 178.003 176.300 -0.562 0.000 1.137 305 R CA 1.866 57.730 56.100 -0.393 0.000 0.943 305 R CB -0.499 29.587 30.300 -0.357 0.000 0.846 305 R HN 0.508 nan 8.270 nan 0.000 0.431 306 L N 0.241 121.291 121.223 -0.289 0.000 2.079 306 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 306 L C 2.814 179.629 176.870 -0.092 0.000 1.081 306 L CA 1.479 56.219 54.840 -0.166 0.000 0.752 306 L CB -0.329 41.698 42.059 -0.053 0.000 0.896 306 L HN 0.371 nan 8.230 nan 0.000 0.433 307 M N -0.747 118.808 119.600 -0.075 0.000 2.200 307 M HA -0.142 4.338 4.480 -0.001 0.000 0.265 307 M C 2.160 178.444 176.300 -0.026 0.000 1.066 307 M CA 1.269 56.545 55.300 -0.039 0.000 1.127 307 M CB 0.090 32.660 32.600 -0.049 0.000 1.379 307 M HN -0.012 nan 8.290 nan 0.000 0.420 308 V N 0.251 120.129 119.914 -0.061 0.000 2.255 308 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 308 V C 2.222 178.384 176.094 0.112 0.000 1.051 308 V CA 1.905 64.194 62.300 -0.019 0.000 1.018 308 V CB -1.139 30.646 31.823 -0.063 0.000 0.641 308 V HN 0.461 nan 8.190 nan 0.000 0.445 309 Y N 0.020 120.327 120.300 0.012 0.000 2.224 309 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 309 Y C 2.924 178.836 175.900 0.020 0.000 1.146 309 Y CA 1.074 59.184 58.100 0.017 0.000 1.182 309 Y CB -1.392 37.085 38.460 0.028 0.000 0.983 309 Y HN 0.228 nan 8.280 nan 0.000 0.524 310 S N -0.152 115.645 115.700 0.161 0.000 2.356 310 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 310 S C 2.385 177.023 174.600 0.063 0.000 1.032 310 S CA 1.264 59.520 58.200 0.094 0.000 1.005 310 S CB -0.560 62.675 63.200 0.057 0.000 0.867 310 S HN 0.455 nan 8.310 nan 0.000 0.449 311 A N 1.326 124.172 122.820 0.044 0.000 1.908 311 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 311 A C 2.427 180.016 177.584 0.008 0.000 1.181 311 A CA 2.030 54.073 52.037 0.010 0.000 0.627 311 A CB -1.358 17.632 19.000 -0.017 0.000 0.818 311 A HN 0.721 nan 8.150 nan 0.000 0.445 312 A N -0.140 122.708 122.820 0.046 0.000 1.877 312 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 312 A C 2.551 180.163 177.584 0.047 0.000 1.186 312 A CA 2.236 54.301 52.037 0.046 0.000 0.620 312 A CB -1.166 17.882 19.000 0.079 0.000 0.822 312 A HN 1.122 nan 8.150 nan 0.000 0.443 313 A N -0.066 122.793 122.820 0.065 0.000 1.892 313 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 313 A C 2.253 179.860 177.584 0.039 0.000 1.188 313 A CA 1.812 53.884 52.037 0.058 0.000 0.631 313 A CB -0.528 18.512 19.000 0.067 0.000 0.822 313 A HN 0.572 nan 8.150 nan 0.000 0.447 314 R N -0.633 119.884 120.500 0.027 0.000 2.096 314 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 314 R C 2.479 178.771 176.300 -0.013 0.000 1.127 314 R CA 1.116 57.222 56.100 0.010 0.000 0.968 314 R CB -0.493 29.813 30.300 0.009 0.000 0.861 314 R HN 0.523 nan 8.270 nan 0.000 0.440 315 A N 1.208 124.000 122.820 -0.047 0.000 1.908 315 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 315 A C 2.030 179.644 177.584 0.049 0.000 1.181 315 A CA 1.685 53.642 52.037 -0.133 0.000 0.627 315 A CB -0.419 18.457 19.000 -0.206 0.000 0.818 315 A HN 0.405 nan 8.150 nan 0.000 0.445 316 E N -0.693 119.557 120.200 0.083 0.000 2.204 316 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 316 E C 2.238 178.891 176.600 0.088 0.000 0.989 316 E CA 1.287 57.754 56.400 0.112 0.000 0.824 316 E CB -0.132 29.616 29.700 0.080 0.000 0.756 316 E HN 0.555 nan 8.360 nan 0.000 0.477 317 R N 0.761 121.298 120.500 0.061 0.000 2.223 317 R HA 0.264 4.604 4.340 -0.001 0.000 0.198 317 R C 1.186 177.514 176.300 0.046 0.000 0.984 317 R CA 1.199 57.326 56.100 0.045 0.000 1.018 317 R CB -0.780 29.539 30.300 0.031 0.000 0.945 317 R HN 0.370 nan 8.270 nan 0.000 0.479 322 L N 2.648 123.873 121.223 0.003 0.000 2.187 322 L HA 0.173 4.513 4.340 -0.001 0.000 0.213 322 L C 2.353 179.207 176.870 -0.027 0.000 1.100 322 L CA 2.518 57.337 54.840 -0.035 0.000 0.765 322 L CB -1.500 40.486 42.059 -0.122 0.000 0.904 322 L HN 0.564 nan 8.230 nan 0.000 0.437 323 G N -0.780 108.020 108.800 0.000 0.000 2.545 323 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.217 323 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.217 323 G C 1.595 176.504 174.900 0.016 0.000 1.218 323 G CA 1.155 46.258 45.100 0.004 0.000 0.787 323 G HN 0.718 nan 8.290 nan 0.000 0.571 324 F N 1.038 120.969 119.950 -0.033 0.000 2.069 324 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 324 F C 2.352 178.133 175.800 -0.032 0.000 1.113 324 F CA 1.918 59.901 58.000 -0.028 0.000 1.214 324 F CB -0.294 38.690 39.000 -0.027 0.000 0.978 324 F HN 0.136 nan 8.300 nan 0.000 0.474 325 I N 0.296 120.871 120.570 0.008 0.000 2.315 325 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 325 I C 2.624 178.638 176.117 -0.172 0.000 1.117 325 I CA 1.727 62.974 61.300 -0.089 0.000 1.404 325 I CB -0.637 37.413 38.000 0.082 0.000 1.071 325 I HN 0.371 nan 8.210 nan 0.000 0.419 326 S N 0.813 116.433 115.700 -0.133 0.000 2.368 326 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 326 S C 2.269 176.780 174.600 -0.148 0.000 1.029 326 S CA 0.791 58.916 58.200 -0.126 0.000 0.988 326 S CB -1.002 62.124 63.200 -0.123 0.000 0.838 326 S HN 0.472 nan 8.310 nan 0.000 0.462 327 A N 2.369 125.076 122.820 -0.187 0.000 1.877 327 A HA 0.270 4.590 4.320 -0.001 0.000 0.216 327 A C 2.603 180.049 177.584 -0.231 0.000 1.186 327 A CA 1.936 53.862 52.037 -0.186 0.000 0.620 327 A CB -1.632 17.259 19.000 -0.182 0.000 0.822 327 A HN 0.936 nan 8.150 nan 0.000 0.443 328 A N 0.401 122.973 122.820 -0.413 0.000 1.865 328 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 328 A C 2.582 180.076 177.584 -0.149 0.000 1.191 328 A CA 2.843 54.645 52.037 -0.392 0.000 0.623 328 A CB -1.155 17.431 19.000 -0.690 0.000 0.826 328 A HN 1.096 nan 8.150 nan 0.000 0.444 329 S N -0.617 115.007 115.700 -0.126 0.000 2.383 329 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 329 S C 2.028 176.630 174.600 0.004 0.000 1.026 329 S CA 1.521 59.704 58.200 -0.029 0.000 0.981 329 S CB -0.271 62.906 63.200 -0.039 0.000 0.818 329 S HN 0.478 nan 8.310 nan 0.000 0.472 330 K N 0.953 121.333 120.400 -0.034 0.000 2.025 330 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 330 K C 2.492 179.089 176.600 -0.006 0.000 1.049 330 K CA 1.394 57.667 56.287 -0.023 0.000 0.933 330 K CB -1.167 31.308 32.500 -0.041 0.000 0.714 330 K HN 0.511 nan 8.250 nan 0.000 0.438 331 C N 0.772 120.066 119.300 -0.011 0.000 2.432 331 C HA -0.130 4.330 4.460 -0.001 0.000 0.277 331 C C 2.670 177.690 174.990 0.050 0.000 1.249 331 C CA 0.895 59.917 59.018 0.006 0.000 1.725 331 C CB -1.384 26.351 27.740 -0.009 0.000 2.028 331 C HN 0.564 nan 8.230 nan 0.000 0.477 332 F N 2.040 121.944 119.950 -0.076 0.000 2.075 332 F HA 0.035 4.562 4.527 -0.000 0.000 0.297 332 F C 2.349 178.118 175.800 -0.052 0.000 1.113 332 F CA 1.914 59.878 58.000 -0.060 0.000 1.218 332 F CB -0.869 38.092 39.000 -0.065 0.000 0.984 332 F HN 0.253 nan 8.300 nan 0.000 0.472 333 A N -0.152 122.652 122.820 -0.027 0.000 1.908 333 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 333 A C 2.359 179.849 177.584 -0.157 0.000 1.181 333 A CA 2.519 54.476 52.037 -0.134 0.000 0.627 333 A CB -1.422 17.554 19.000 -0.041 0.000 0.818 333 A HN 0.541 nan 8.150 nan 0.000 0.445 334 S N -0.057 115.585 115.700 -0.097 0.000 2.387 334 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 334 S C 1.435 175.966 174.600 -0.115 0.000 1.026 334 S CA 1.225 59.377 58.200 -0.081 0.000 0.972 334 S CB -0.496 62.682 63.200 -0.036 0.000 0.814 334 S HN 0.488 nan 8.310 nan 0.000 0.477 335 D N 1.768 122.084 120.400 -0.140 0.000 2.123 335 D HA -0.045 4.595 4.640 -0.001 0.000 0.196 335 D C 2.122 178.289 176.300 -0.222 0.000 0.992 335 D CA 0.992 54.899 54.000 -0.155 0.000 0.833 335 D CB -0.654 40.067 40.800 -0.132 0.000 0.954 335 D HN 0.307 nan 8.370 nan 0.000 0.455 336 V N 1.316 121.011 119.914 -0.364 0.000 2.295 336 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 336 V C 2.513 178.490 176.094 -0.195 0.000 1.049 336 V CA 1.863 63.948 62.300 -0.359 0.000 1.024 336 V CB -0.803 30.702 31.823 -0.530 0.000 0.648 336 V HN 0.201 nan 8.190 nan 0.000 0.447 337 A N -0.822 121.903 122.820 -0.159 0.000 1.908 337 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 337 A C 2.157 179.691 177.584 -0.084 0.000 1.181 337 A CA 2.500 54.476 52.037 -0.101 0.000 0.627 337 A CB -0.573 18.378 19.000 -0.082 0.000 0.818 337 A HN 0.461 nan 8.150 nan 0.000 0.445 338 M N -0.037 119.510 119.600 -0.088 0.000 2.080 338 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 338 M C 1.975 178.240 176.300 -0.058 0.000 1.068 338 M CA 2.342 57.601 55.300 -0.069 0.000 1.109 338 M CB -0.541 32.018 32.600 -0.068 0.000 1.342 338 M HN 0.631 nan 8.290 nan 0.000 0.405 339 E N -1.030 119.128 120.200 -0.069 0.000 2.051 339 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 339 E C 1.796 178.374 176.600 -0.038 0.000 0.991 339 E CA 1.733 58.102 56.400 -0.051 0.000 0.799 339 E CB -0.117 29.544 29.700 -0.064 0.000 0.748 339 E HN 0.354 nan 8.360 nan 0.000 0.449 340 V N 1.340 121.224 119.914 -0.050 0.000 2.295 340 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 340 V C 2.773 178.859 176.094 -0.013 0.000 1.049 340 V CA 2.312 64.594 62.300 -0.030 0.000 1.024 340 V CB -0.942 30.857 31.823 -0.041 0.000 0.648 340 V HN 0.614 nan 8.190 nan 0.000 0.447 341 T N -3.167 111.371 114.554 -0.027 0.000 2.821 341 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 341 T C 1.803 176.493 174.700 -0.015 0.000 1.046 341 T CA 1.853 63.938 62.100 -0.025 0.000 1.139 341 T CB -0.705 68.138 68.868 -0.042 0.000 0.871 341 T HN 0.439 nan 8.240 nan 0.000 0.454 342 T N 2.115 116.662 114.554 -0.012 0.000 2.720 342 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 342 T C 1.691 176.405 174.700 0.024 0.000 1.037 342 T CA 1.654 63.757 62.100 0.004 0.000 1.144 342 T CB -0.637 68.231 68.868 0.000 0.000 0.864 342 T HN 0.414 nan 8.240 nan 0.000 0.444 343 D N 1.162 121.576 120.400 0.024 0.000 2.117 343 D HA 0.001 4.640 4.640 -0.001 0.000 0.197 343 D C 2.359 178.703 176.300 0.073 0.000 0.987 343 D CA 1.257 55.283 54.000 0.044 0.000 0.829 343 D CB -0.507 40.315 40.800 0.036 0.000 0.961 343 D HN 0.404 nan 8.370 nan 0.000 0.460 344 A N 0.525 123.387 122.820 0.070 0.000 1.902 344 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 344 A C 2.532 180.201 177.584 0.141 0.000 1.181 344 A CA 1.165 53.277 52.037 0.124 0.000 0.623 344 A CB -0.792 18.258 19.000 0.084 0.000 0.818 344 A HN 0.134 nan 8.150 nan 0.000 0.443 345 V N 0.013 119.949 119.914 0.037 0.000 2.282 345 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 345 V C 2.786 178.951 176.094 0.118 0.000 1.057 345 V CA 2.546 64.862 62.300 0.026 0.000 1.032 345 V CB -0.803 31.036 31.823 0.026 0.000 0.645 345 V HN 0.736 nan 8.190 nan 0.000 0.447 346 Q N -0.066 119.799 119.800 0.107 0.000 2.096 346 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 346 Q C 1.976 178.055 176.000 0.132 0.000 0.982 346 Q CA 1.914 57.779 55.803 0.103 0.000 0.850 346 Q CB -0.468 28.314 28.738 0.073 0.000 0.901 346 Q HN 0.643 nan 8.270 nan 0.000 0.422 347 L N -0.878 120.441 121.223 0.160 0.000 2.275 347 L HA -0.069 4.271 4.340 -0.001 0.000 0.215 347 L C 1.447 178.400 176.870 0.139 0.000 1.119 347 L CA 0.405 55.331 54.840 0.142 0.000 0.790 347 L CB -0.235 41.896 42.059 0.121 0.000 0.919 347 L HN 0.220 nan 8.230 nan 0.000 0.443 348 F N -0.012 119.905 119.950 -0.055 0.000 2.710 348 F HA 0.148 4.675 4.527 -0.001 0.000 0.298 348 F C 1.910 177.711 175.800 0.001 0.000 1.137 348 F CA 0.597 58.444 58.000 -0.256 0.000 1.444 348 F CB -0.560 38.136 39.000 -0.507 0.000 1.111 348 F HN 0.159 nan 8.300 nan 0.000 0.580 349 G N 0.525 109.457 108.800 0.220 0.000 2.550 349 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.277 349 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.277 349 G C 1.386 176.385 174.900 0.166 0.000 1.190 349 G CA -0.006 45.206 45.100 0.187 0.000 0.971 349 G HN 0.529 nan 8.290 nan 0.000 0.559 350 G N -1.156 107.705 108.800 0.103 0.000 2.440 350 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.218 350 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.218 350 G C 1.568 176.425 174.900 -0.073 0.000 1.154 350 G CA 1.923 46.988 45.100 -0.060 0.000 0.767 350 G HN 0.762 nan 8.290 nan 0.000 0.552 351 Y N 0.995 121.363 120.300 0.113 0.000 2.256 351 Y HA -0.067 4.483 4.550 -0.001 0.000 0.288 351 Y C 2.994 178.947 175.900 0.088 0.000 1.155 351 Y CA 0.662 58.847 58.100 0.142 0.000 1.203 351 Y CB -0.656 37.842 38.460 0.063 0.000 0.980 351 Y HN 0.209 nan 8.280 nan 0.000 0.530 352 G N -1.583 107.317 108.800 0.167 0.000 2.471 352 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 352 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 352 G C 1.180 176.098 174.900 0.030 0.000 1.125 352 G CA 0.450 45.533 45.100 -0.027 0.000 0.775 352 G HN 0.488 nan 8.290 nan 0.000 0.548 353 Y N 2.160 122.444 120.300 -0.027 0.000 2.490 353 Y HA 0.221 4.770 4.550 -0.001 0.000 0.281 353 Y C 1.437 177.320 175.900 -0.029 0.000 1.174 353 Y CA 0.341 58.420 58.100 -0.035 0.000 1.295 353 Y CB 0.062 38.502 38.460 -0.034 0.000 1.062 353 Y HN 0.163 nan 8.280 nan 0.000 0.522 354 T N -3.484 111.091 114.554 0.035 0.000 2.945 354 T HA 0.221 4.570 4.350 -0.001 0.000 0.286 354 T C 0.615 175.298 174.700 -0.029 0.000 1.025 354 T CA -0.772 61.330 62.100 0.004 0.000 1.039 354 T CB 1.756 70.668 68.868 0.073 0.000 1.068 354 T HN 0.214 nan 8.240 nan 0.000 0.497 355 Q N -0.074 119.691 119.800 -0.058 0.000 2.515 355 Q HA -0.032 4.308 4.340 -0.001 0.000 0.212 355 Q C 0.754 176.703 176.000 -0.085 0.000 0.970 355 Q CA 0.638 56.396 55.803 -0.074 0.000 0.941 355 Q CB -0.049 28.644 28.738 -0.075 0.000 0.998 355 Q HN 0.674 nan 8.270 nan 0.000 0.518 356 D N -0.583 119.774 120.400 -0.071 0.000 2.264 356 D HA -0.060 4.580 4.640 -0.001 0.000 0.208 356 D C -0.308 175.699 176.300 -0.488 0.000 0.966 356 D CA 1.003 54.871 54.000 -0.220 0.000 0.864 356 D CB 0.192 40.900 40.800 -0.152 0.000 0.933 356 D HN 0.070 nan 8.370 nan 0.000 0.499 357 F N -0.709 119.193 119.950 -0.079 0.000 2.556 357 F HA 0.319 4.845 4.527 -0.000 0.000 0.327 357 F C -1.446 174.221 175.800 -0.223 0.000 1.059 357 F CA -2.203 55.700 58.000 -0.161 0.000 0.953 357 F CB 1.642 40.466 39.000 -0.293 0.000 1.227 357 F HN -0.306 nan 8.300 nan 0.000 0.478 358 P HA -0.043 nan 4.420 nan 0.000 0.240 358 P C 1.274 178.484 177.300 -0.150 0.000 1.190 358 P CA 0.840 63.886 63.100 -0.091 0.000 0.781 358 P CB 0.038 31.709 31.700 -0.048 0.000 0.931 359 V N -1.319 118.428 119.914 -0.279 0.000 2.427 359 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 359 V C 2.508 178.488 176.094 -0.191 0.000 1.051 359 V CA 1.859 63.990 62.300 -0.282 0.000 1.048 359 V CB -1.468 30.061 31.823 -0.489 0.000 0.666 359 V HN 0.019 nan 8.190 nan 0.000 0.456 360 E N 1.705 121.790 120.200 -0.192 0.000 2.070 360 E HA -0.323 4.026 4.350 -0.001 0.000 0.197 360 E C 2.455 178.977 176.600 -0.131 0.000 1.004 360 E CA 2.402 58.706 56.400 -0.160 0.000 0.805 360 E CB -0.374 29.220 29.700 -0.177 0.000 0.744 360 E HN 0.709 nan 8.360 nan 0.000 0.451 361 R N -0.223 120.207 120.500 -0.117 0.000 2.081 361 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 361 R C 2.703 178.954 176.300 -0.081 0.000 1.131 361 R CA 1.736 57.781 56.100 -0.092 0.000 0.960 361 R CB -0.259 29.994 30.300 -0.078 0.000 0.856 361 R HN 0.219 nan 8.270 nan 0.000 0.436 362 M N 0.152 119.702 119.600 -0.083 0.000 2.144 362 M HA -0.246 4.234 4.480 -0.001 0.000 0.260 362 M C 2.503 178.762 176.300 -0.068 0.000 1.067 362 M CA 1.886 57.144 55.300 -0.069 0.000 1.095 362 M CB -0.225 32.334 32.600 -0.068 0.000 1.365 362 M HN 0.325 nan 8.290 nan 0.000 0.406 363 M N -0.072 119.483 119.600 -0.075 0.000 2.123 363 M HA -0.185 4.295 4.480 -0.001 0.000 0.263 363 M C 2.187 178.445 176.300 -0.069 0.000 1.069 363 M CA 1.748 57.009 55.300 -0.066 0.000 1.133 363 M CB -0.106 32.457 32.600 -0.062 0.000 1.356 363 M HN 0.105 nan 8.290 nan 0.000 0.415 364 R N 0.354 120.807 120.500 -0.077 0.000 2.083 364 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 364 R C 1.684 177.935 176.300 -0.081 0.000 1.137 364 R CA 1.841 57.894 56.100 -0.077 0.000 0.951 364 R CB -0.619 29.634 30.300 -0.079 0.000 0.851 364 R HN 0.465 nan 8.270 nan 0.000 0.434 365 D N 0.583 120.938 120.400 -0.075 0.000 2.117 365 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 365 D C 1.819 178.068 176.300 -0.085 0.000 0.987 365 D CA 1.456 55.411 54.000 -0.075 0.000 0.829 365 D CB -0.322 40.446 40.800 -0.053 0.000 0.961 365 D HN 0.241 nan 8.370 nan 0.000 0.460 366 A N 0.866 123.643 122.820 -0.073 0.000 1.978 366 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 366 A C 2.061 179.590 177.584 -0.092 0.000 1.170 366 A CA 1.968 53.962 52.037 -0.071 0.000 0.636 366 A CB -0.460 18.502 19.000 -0.063 0.000 0.810 366 A HN 0.113 nan 8.150 nan 0.000 0.448 367 K N -0.160 120.179 120.400 -0.102 0.000 2.103 367 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 367 K C 1.511 178.009 176.600 -0.170 0.000 1.048 367 K CA 1.568 57.786 56.287 -0.115 0.000 0.930 367 K CB -0.538 31.901 32.500 -0.102 0.000 0.716 367 K HN 0.361 nan 8.250 nan 0.000 0.444 368 I N 1.056 121.481 120.570 -0.242 0.000 2.454 368 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 368 I C 1.730 177.571 176.117 -0.461 0.000 1.156 368 I CA 1.949 62.979 61.300 -0.451 0.000 1.433 368 I CB -0.733 36.868 38.000 -0.664 0.000 1.082 368 I HN 0.494 nan 8.210 nan 0.000 0.432 369 T N -2.246 112.189 114.554 -0.199 0.000 2.915 369 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 369 T C 1.674 176.385 174.700 0.018 0.000 1.071 369 T CA 1.270 63.382 62.100 0.019 0.000 1.132 369 T CB -0.535 68.362 68.868 0.048 0.000 0.878 369 T HN 0.524 nan 8.240 nan 0.000 0.479 370 Q N -0.038 119.729 119.800 -0.055 0.000 2.472 370 Q HA 0.281 4.621 4.340 -0.001 0.000 0.208 370 Q C 1.745 177.719 176.000 -0.043 0.000 0.958 370 Q CA 0.629 56.406 55.803 -0.044 0.000 0.932 370 Q CB -0.086 28.616 28.738 -0.060 0.000 1.007 370 Q HN 0.631 nan 8.270 nan 0.000 0.508 371 I N -1.130 119.395 120.570 -0.075 0.000 3.366 371 I HA 0.019 4.189 4.170 -0.001 0.000 0.267 371 I C 1.065 177.183 176.117 0.000 0.000 1.149 371 I CA -0.201 61.042 61.300 -0.094 0.000 1.436 371 I CB 0.146 38.025 38.000 -0.201 0.000 1.379 371 I HN 0.078 nan 8.210 nan 0.000 0.460 372 Y N 1.179 121.421 120.300 -0.097 0.000 2.289 372 Y HA 0.290 4.839 4.550 -0.001 0.000 0.332 372 Y C 0.299 176.169 175.900 -0.050 0.000 1.324 372 Y CA -1.163 56.890 58.100 -0.078 0.000 1.478 372 Y CB 0.116 38.539 38.460 -0.062 0.000 1.378 372 Y HN 0.120 nan 8.280 nan 0.000 0.558 373 E N 0.192 120.446 120.200 0.090 0.000 2.403 373 E HA -0.189 4.161 4.350 -0.001 0.000 0.241 373 E C 0.175 176.779 176.600 0.007 0.000 1.201 373 E CA 0.989 57.374 56.400 -0.026 0.000 0.721 373 E CB -1.862 27.746 29.700 -0.153 0.000 1.245 373 E HN 1.190 nan 8.360 nan 0.000 0.392 374 G N 0.352 109.175 108.800 0.039 0.000 3.445 374 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.686 374 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.686 374 G C 0.189 175.101 174.900 0.021 0.000 1.113 374 G CA -0.244 44.870 45.100 0.025 0.000 0.974 374 G HN 0.542 nan 8.290 nan 0.000 0.492 375 T N 0.687 115.248 114.554 0.011 0.000 2.855 375 T HA 0.174 4.523 4.350 -0.001 0.000 0.322 375 T C 1.551 176.249 174.700 -0.003 0.000 1.088 375 T CA 0.575 62.672 62.100 -0.005 0.000 1.104 375 T CB 0.762 69.620 68.868 -0.017 0.000 0.996 375 T HN 0.428 nan 8.240 nan 0.000 0.549 376 N N 1.117 119.812 118.700 -0.010 0.000 2.364 376 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 376 N C 1.897 177.405 175.510 -0.004 0.000 1.022 376 N CA 0.958 54.002 53.050 -0.009 0.000 0.883 376 N CB -0.488 37.992 38.487 -0.012 0.000 0.965 376 N HN 0.613 nan 8.380 nan 0.000 0.438 377 Q N 0.356 120.155 119.800 -0.001 0.000 2.046 377 Q HA 0.049 4.388 4.340 -0.001 0.000 0.200 377 Q C 1.874 177.881 176.000 0.011 0.000 0.975 377 Q CA 0.702 56.509 55.803 0.006 0.000 0.836 377 Q CB -0.232 28.511 28.738 0.007 0.000 0.896 377 Q HN 0.284 nan 8.270 nan 0.000 0.428 378 I N 0.787 121.364 120.570 0.012 0.000 2.286 378 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 378 I C 1.974 178.096 176.117 0.007 0.000 1.115 378 I CA 1.345 62.656 61.300 0.018 0.000 1.392 378 I CB -1.151 36.864 38.000 0.025 0.000 1.065 378 I HN 0.308 nan 8.210 nan 0.000 0.418 379 Q N 0.535 120.331 119.800 -0.006 0.000 2.096 379 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 379 Q C 2.342 178.326 176.000 -0.027 0.000 0.982 379 Q CA 1.433 57.218 55.803 -0.029 0.000 0.850 379 Q CB -0.513 28.200 28.738 -0.041 0.000 0.901 379 Q HN 0.532 nan 8.270 nan 0.000 0.422 380 R N -0.125 120.371 120.500 -0.006 0.000 2.115 380 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 380 R C 2.423 178.740 176.300 0.029 0.000 1.111 380 R CA 0.882 56.989 56.100 0.012 0.000 0.976 380 R CB -0.224 30.087 30.300 0.020 0.000 0.870 380 R HN 0.055 nan 8.270 nan 0.000 0.445 381 V N 0.392 120.322 119.914 0.026 0.000 2.295 381 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 381 V C 2.314 178.434 176.094 0.042 0.000 1.049 381 V CA 1.651 63.973 62.300 0.035 0.000 1.024 381 V CB -0.328 31.516 31.823 0.035 0.000 0.648 381 V HN 0.110 nan 8.190 nan 0.000 0.447 382 V N -0.515 119.417 119.914 0.031 0.000 2.295 382 V HA -0.349 3.771 4.120 -0.001 0.000 0.246 382 V C 2.389 178.524 176.094 0.068 0.000 1.049 382 V CA 2.505 64.825 62.300 0.034 0.000 1.024 382 V CB -0.593 31.231 31.823 0.003 0.000 0.648 382 V HN 0.451 nan 8.190 nan 0.000 0.447 383 M N 0.641 120.276 119.600 0.058 0.000 2.117 383 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 383 M C 2.437 178.882 176.300 0.242 0.000 1.065 383 M CA 2.309 57.720 55.300 0.185 0.000 1.114 383 M CB -0.566 32.066 32.600 0.053 0.000 1.361 383 M HN 0.596 nan 8.290 nan 0.000 0.408 384 S N 0.066 115.846 115.700 0.133 0.000 2.406 384 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 384 S C 1.852 176.498 174.600 0.076 0.000 1.020 384 S CA 0.573 58.834 58.200 0.101 0.000 0.965 384 S CB -0.498 62.743 63.200 0.068 0.000 0.798 384 S HN 0.427 nan 8.310 nan 0.000 0.488 385 R N 1.581 122.124 120.500 0.072 0.000 2.091 385 R HA 0.012 4.352 4.340 -0.001 0.000 0.238 385 R C 2.698 179.033 176.300 0.057 0.000 1.136 385 R CA 1.388 57.521 56.100 0.057 0.000 0.959 385 R CB -0.771 29.561 30.300 0.054 0.000 0.856 385 R HN 0.578 nan 8.270 nan 0.000 0.437 386 A N 1.053 123.926 122.820 0.089 0.000 1.898 386 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 386 A C 2.155 179.747 177.584 0.013 0.000 1.181 386 A CA 1.061 53.144 52.037 0.076 0.000 0.620 386 A CB -0.409 18.691 19.000 0.166 0.000 0.819 386 A HN 0.169 nan 8.150 nan 0.000 0.442 387 L N -0.937 120.292 121.223 0.010 0.000 2.109 387 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 387 L C 1.959 178.810 176.870 -0.032 0.000 1.086 387 L CA 0.760 55.566 54.840 -0.056 0.000 0.760 387 L CB -0.335 41.701 42.059 -0.039 0.000 0.910 387 L HN 0.317 nan 8.230 nan 0.000 0.437 388 L N -0.827 120.395 121.223 -0.002 0.000 2.591 388 L HA 0.064 4.403 4.340 -0.001 0.000 0.228 388 L C 1.477 178.347 176.870 0.000 0.000 1.133 388 L CA -0.236 54.603 54.840 -0.000 0.000 0.880 388 L CB -0.276 41.790 42.059 0.012 0.000 1.033 388 L HN 0.169 nan 8.230 nan 0.000 0.450 389 R N 0.000 120.500 120.500 -0.001 0.000 2.786 389 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 389 R CA 0.000 56.101 56.100 0.001 0.000 0.921 389 R CB 0.000 30.300 30.300 0.001 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535