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 1jrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TYDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.726 177.584 0.237 0.000 1.274 1 A CA 0.000 52.173 52.037 0.227 0.000 0.836 1 A CB 0.000 19.161 19.000 0.269 0.000 0.831 2 D N 0.294 120.765 120.400 0.118 0.000 2.354 2 D HA 0.127 4.849 4.640 0.137 0.000 0.209 2 D C 0.156 176.473 176.300 0.029 0.000 1.015 2 D CA 1.500 55.573 54.000 0.121 0.000 0.867 2 D CB 0.177 41.024 40.800 0.080 0.000 0.933 2 D HN 0.700 nan 8.370 nan 0.000 0.520 3 N N -1.212 117.334 118.700 -0.258 0.000 2.823 3 N HA 0.044 4.866 4.740 0.137 0.000 0.251 3 N C 0.070 175.050 175.510 -0.884 0.000 1.392 3 N CA -0.706 52.022 53.050 -0.537 0.000 0.864 3 N CB 1.077 39.459 38.487 -0.174 0.000 1.481 3 N HN -0.242 nan 8.380 nan 0.000 0.508 4 L N 0.557 121.284 121.223 -0.827 0.000 2.042 4 L HA 0.124 4.546 4.340 0.137 0.000 0.210 4 L C 2.130 179.012 176.870 0.020 0.000 1.076 4 L CA 2.565 57.175 54.840 -0.382 0.000 0.749 4 L CB -1.096 40.936 42.059 -0.044 0.000 0.893 4 L HN 0.863 nan 8.230 nan 0.000 0.432 5 A N -0.808 121.924 122.820 -0.146 0.000 1.858 5 A HA -0.275 4.128 4.320 0.137 0.000 0.216 5 A C 2.310 179.912 177.584 0.031 0.000 1.190 5 A CA 1.709 53.667 52.037 -0.131 0.000 0.617 5 A CB -0.814 17.855 19.000 -0.552 0.000 0.827 5 A HN 0.603 nan 8.150 nan 0.000 0.443 6 E N -1.158 119.032 120.200 -0.015 0.000 2.097 6 E HA -0.259 4.174 4.350 0.137 0.000 0.196 6 E C 1.794 178.425 176.600 0.052 0.000 1.000 6 E CA 1.660 58.076 56.400 0.027 0.000 0.804 6 E CB -0.339 29.371 29.700 0.017 0.000 0.740 6 E HN 0.592 nan 8.360 nan 0.000 0.454 7 F N 0.943 120.843 119.950 -0.084 0.000 2.095 7 F HA -0.208 4.402 4.527 0.138 0.000 0.298 7 F C 2.025 177.774 175.800 -0.086 0.000 1.104 7 F CA 2.384 60.344 58.000 -0.066 0.000 1.232 7 F CB -0.458 38.514 39.000 -0.046 0.000 0.987 7 F HN 0.119 nan 8.300 nan 0.000 0.475 8 H N -0.627 118.508 119.070 0.109 0.000 2.423 8 H HA -0.073 4.566 4.556 0.137 0.000 0.297 8 H C 2.291 177.581 175.328 -0.063 0.000 1.075 8 H CA 1.945 58.004 56.048 0.017 0.000 1.342 8 H CB -0.590 29.229 29.762 0.095 0.000 1.395 8 H HN 0.302 nan 8.280 nan 0.000 0.530 9 V N -0.939 119.026 119.914 0.085 0.000 3.305 9 V HA -0.141 4.062 4.120 0.137 0.000 0.269 9 V C 1.573 177.655 176.094 -0.021 0.000 1.157 9 V CA 1.015 63.341 62.300 0.043 0.000 1.157 9 V CB -0.328 31.535 31.823 0.066 0.000 0.772 9 V HN 0.353 nan 8.190 nan 0.000 0.498 10 Q N 1.214 120.956 119.800 -0.097 0.000 2.135 10 Q HA -0.093 4.330 4.340 0.137 0.000 0.204 10 Q C 1.276 177.211 176.000 -0.107 0.000 0.981 10 Q CA 1.857 57.583 55.803 -0.128 0.000 0.856 10 Q CB -0.117 28.473 28.738 -0.247 0.000 0.902 10 Q HN 0.740 nan 8.270 nan 0.000 0.425 11 N N -0.634 118.001 118.700 -0.109 0.000 2.194 11 N HA 0.136 4.958 4.740 0.137 0.000 0.231 11 N C -0.793 174.703 175.510 -0.023 0.000 1.247 11 N CA 0.176 53.183 53.050 -0.071 0.000 0.884 11 N CB 1.137 39.564 38.487 -0.099 0.000 1.146 11 N HN 0.210 nan 8.380 nan 0.000 0.516 12 Q N -0.098 119.704 119.800 0.004 0.000 2.511 12 Q HA 0.353 4.775 4.340 0.137 0.000 0.289 12 Q C -0.957 175.069 176.000 0.043 0.000 1.021 12 Q CA -0.798 55.026 55.803 0.034 0.000 0.785 12 Q CB 2.042 30.823 28.738 0.072 0.000 1.472 12 Q HN -0.056 nan 8.270 nan 0.000 0.411 13 E N 0.096 120.325 120.200 0.048 0.000 2.280 13 E HA 0.160 4.592 4.350 0.137 0.000 0.264 13 E C 0.551 177.202 176.600 0.084 0.000 1.064 13 E CA -0.206 56.227 56.400 0.055 0.000 0.900 13 E CB 1.100 30.827 29.700 0.046 0.000 1.123 13 E HN 0.739 nan 8.360 nan 0.000 0.418 14 C N 0.716 120.074 119.300 0.097 0.000 2.403 14 C HA -0.176 4.366 4.460 0.137 0.000 0.277 14 C C 1.692 176.806 174.990 0.206 0.000 1.248 14 C CA 1.254 60.368 59.018 0.160 0.000 1.762 14 C CB -0.908 26.895 27.740 0.105 0.000 2.014 14 C HN 0.780 nan 8.230 nan 0.000 0.486 15 D N 1.473 121.958 120.400 0.140 0.000 2.378 15 D HA -0.066 4.657 4.640 0.137 0.000 0.227 15 D C 1.662 178.036 176.300 0.125 0.000 1.012 15 D CA 1.106 55.196 54.000 0.149 0.000 0.905 15 D CB -0.616 40.248 40.800 0.105 0.000 0.895 15 D HN 0.612 nan 8.370 nan 0.000 0.532 16 S N -1.074 114.680 115.700 0.090 0.000 2.423 16 S HA -0.131 4.421 4.470 0.137 0.000 0.231 16 S C 1.877 176.490 174.600 0.022 0.000 1.014 16 S CA 0.659 58.889 58.200 0.050 0.000 0.965 16 S CB -0.605 62.616 63.200 0.035 0.000 0.785 16 S HN 0.429 nan 8.310 nan 0.000 0.495 17 C N 0.145 119.457 119.300 0.019 0.000 2.964 17 C HA 0.425 4.967 4.460 0.137 0.000 0.358 17 C C 0.943 175.904 174.990 -0.048 0.000 1.289 17 C CA -0.583 58.383 59.018 -0.086 0.000 1.856 17 C CB -0.687 26.909 27.740 -0.240 0.000 2.488 17 C HN 0.574 nan 8.230 nan 0.000 0.604 18 H N 1.345 120.509 119.070 0.156 0.000 2.496 18 H HA 0.307 4.945 4.556 0.137 0.000 0.342 18 H C 0.360 175.741 175.328 0.088 0.000 1.170 18 H CA 0.537 56.665 56.048 0.133 0.000 1.274 18 H CB 1.223 31.018 29.762 0.056 0.000 1.538 18 H HN 0.282 nan 8.280 nan 0.000 0.542 19 T N -0.582 113.942 114.554 -0.050 0.000 2.748 19 T HA 0.022 4.455 4.350 0.137 0.000 0.304 19 T C -1.625 173.008 174.700 -0.112 0.000 1.041 19 T CA -1.257 60.609 62.100 -0.390 0.000 1.033 19 T CB 0.432 69.025 68.868 -0.458 0.000 0.995 19 T HN 0.295 nan 8.240 nan 0.000 0.536 20 P HA -0.079 nan 4.420 nan 0.000 0.216 20 P C 1.195 178.468 177.300 -0.045 0.000 1.150 20 P CA 1.117 64.190 63.100 -0.045 0.000 0.837 20 P CB -0.033 31.642 31.700 -0.042 0.000 0.786 21 D N -2.121 118.239 120.400 -0.067 0.000 2.349 21 D HA 0.045 4.767 4.640 0.137 0.000 0.215 21 D C 1.533 177.797 176.300 -0.059 0.000 1.016 21 D CA 0.928 54.895 54.000 -0.054 0.000 0.870 21 D CB -0.702 40.066 40.800 -0.053 0.000 0.917 21 D HN 0.234 nan 8.370 nan 0.000 0.524 22 G N 1.040 109.803 108.800 -0.061 0.000 2.253 22 G HA2 -0.338 3.705 3.960 0.137 0.000 0.251 22 G HA3 -0.338 3.705 3.960 0.137 0.000 0.251 22 G C 0.147 175.002 174.900 -0.075 0.000 0.998 22 G CA 0.384 45.425 45.100 -0.097 0.000 0.621 22 G HN 0.741 nan 8.290 nan 0.000 0.524 23 E N 1.652 121.826 120.200 -0.043 0.000 2.373 23 E HA 0.512 4.944 4.350 0.137 0.000 0.267 23 E C 0.682 177.298 176.600 0.028 0.000 1.032 23 E CA -0.877 55.515 56.400 -0.013 0.000 0.889 23 E CB 0.519 30.208 29.700 -0.019 0.000 0.984 23 E HN 0.404 nan 8.360 nan 0.000 0.425 24 L N 3.966 125.225 121.223 0.060 0.000 2.540 24 L HA -0.073 4.349 4.340 0.137 0.000 0.276 24 L C 1.751 178.639 176.870 0.031 0.000 1.212 24 L CA 0.255 55.137 54.840 0.071 0.000 0.893 24 L CB 0.446 42.550 42.059 0.075 0.000 1.138 24 L HN 0.911 nan 8.230 nan 0.000 0.491 25 S N 2.420 118.132 115.700 0.021 0.000 2.359 25 S HA -0.139 4.413 4.470 0.137 0.000 0.224 25 S C 0.543 175.162 174.600 0.033 0.000 1.035 25 S CA 1.288 59.496 58.200 0.013 0.000 1.018 25 S CB -0.341 62.896 63.200 0.062 0.000 0.876 25 S HN 0.933 nan 8.310 nan 0.000 0.448 26 N N -1.123 117.605 118.700 0.047 0.000 3.373 26 N HA 0.253 5.075 4.740 0.137 0.000 0.275 26 N C -0.949 174.621 175.510 0.101 0.000 1.489 26 N CA -0.259 52.826 53.050 0.059 0.000 0.872 26 N CB -0.245 38.278 38.487 0.059 0.000 1.555 26 N HN -0.161 nan 8.380 nan 0.000 0.500 27 D N -0.486 119.999 120.400 0.142 0.000 2.312 27 D HA 0.009 4.731 4.640 0.137 0.000 0.211 27 D C 0.513 176.958 176.300 0.243 0.000 0.964 27 D CA 1.003 55.154 54.000 0.252 0.000 0.877 27 D CB -0.062 40.867 40.800 0.215 0.000 0.924 27 D HN 0.494 nan 8.370 nan 0.000 0.515 28 S N 0.094 115.881 115.700 0.144 0.000 2.562 28 S HA 0.066 4.618 4.470 0.137 0.000 0.221 28 S C 1.188 175.820 174.600 0.053 0.000 0.975 28 S CA -0.111 58.158 58.200 0.115 0.000 0.918 28 S CB 0.270 63.530 63.200 0.100 0.000 0.772 28 S HN 0.309 nan 8.310 nan 0.000 0.531 29 L N 1.483 122.709 121.223 0.005 0.000 3.634 29 L HA -0.260 4.163 4.340 0.137 0.000 0.423 29 L C 1.211 178.085 176.870 0.007 0.000 1.253 29 L CA 0.092 54.896 54.840 -0.060 0.000 0.885 29 L CB -2.449 39.492 42.059 -0.197 0.000 1.789 29 L HN 0.256 nan 8.230 nan 0.000 0.904 30 T N -1.532 113.054 114.554 0.054 0.000 2.674 30 T HA -0.243 4.189 4.350 0.137 0.000 0.265 30 T C 1.435 176.176 174.700 0.068 0.000 1.039 30 T CA 2.089 64.228 62.100 0.064 0.000 1.150 30 T CB -0.175 68.743 68.868 0.082 0.000 0.864 30 T HN 0.603 nan 8.240 nan 0.000 0.427 31 Y N 1.992 122.281 120.300 -0.019 0.000 2.145 31 Y HA -0.193 4.439 4.550 0.137 0.000 0.286 31 Y C 2.364 178.233 175.900 -0.052 0.000 1.145 31 Y CA 1.707 59.792 58.100 -0.025 0.000 1.148 31 Y CB -0.143 38.307 38.460 -0.015 0.000 0.981 31 Y HN 0.195 nan 8.280 nan 0.000 0.507 32 E N 0.205 120.472 120.200 0.112 0.000 2.110 32 E HA -0.201 4.231 4.350 0.137 0.000 0.193 32 E C 1.907 178.441 176.600 -0.110 0.000 0.988 32 E CA 1.473 57.854 56.400 -0.032 0.000 0.804 32 E CB -0.315 29.332 29.700 -0.088 0.000 0.745 32 E HN 0.498 nan 8.360 nan 0.000 0.458 33 N N -0.190 118.463 118.700 -0.079 0.000 2.188 33 N HA -0.083 4.739 4.740 0.137 0.000 0.184 33 N C 1.613 177.071 175.510 -0.087 0.000 1.018 33 N CA 1.432 54.443 53.050 -0.065 0.000 0.858 33 N CB -0.157 38.316 38.487 -0.024 0.000 0.989 33 N HN 0.168 nan 8.380 nan 0.000 0.426 34 T N 2.036 116.514 114.554 -0.127 0.000 2.759 34 T HA -0.125 4.307 4.350 0.137 0.000 0.269 34 T C 1.830 176.417 174.700 -0.188 0.000 1.042 34 T CA 1.090 63.094 62.100 -0.160 0.000 1.140 34 T CB -0.065 68.671 68.868 -0.220 0.000 0.864 34 T HN 0.226 nan 8.240 nan 0.000 0.455 35 Q N 0.666 120.317 119.800 -0.249 0.000 2.050 35 Q HA -0.057 4.365 4.340 0.137 0.000 0.202 35 Q C 2.831 178.773 176.000 -0.098 0.000 0.980 35 Q CA 1.211 56.898 55.803 -0.194 0.000 0.840 35 Q CB -1.457 27.160 28.738 -0.202 0.000 0.898 35 Q HN 0.628 nan 8.270 nan 0.000 0.424 36 C N 0.127 119.384 119.300 -0.072 0.000 2.398 36 C HA -0.097 4.445 4.460 0.137 0.000 0.276 36 C C 2.866 177.894 174.990 0.064 0.000 1.222 36 C CA 0.573 59.599 59.018 0.015 0.000 1.746 36 C CB -1.321 26.396 27.740 -0.038 0.000 2.039 36 C HN 0.247 nan 8.230 nan 0.000 0.470 37 V N 0.624 120.536 119.914 -0.003 0.000 2.343 37 V HA -0.233 3.970 4.120 0.137 0.000 0.247 37 V C 2.708 178.793 176.094 -0.015 0.000 1.051 37 V CA 2.355 64.655 62.300 -0.000 0.000 1.036 37 V CB -0.949 30.862 31.823 -0.021 0.000 0.654 37 V HN 0.630 nan 8.190 nan 0.000 0.451 38 S N -1.255 114.417 115.700 -0.047 0.000 2.381 38 S HA -0.292 4.260 4.470 0.137 0.000 0.230 38 S C 1.908 176.468 174.600 -0.066 0.000 1.052 38 S CA 2.319 60.482 58.200 -0.062 0.000 1.068 38 S CB -0.375 62.774 63.200 -0.085 0.000 0.918 38 S HN 0.735 nan 8.310 nan 0.000 0.448 39 C N -0.835 118.415 119.300 -0.083 0.000 2.518 39 C HA 0.245 4.787 4.460 0.137 0.000 0.283 39 C C 2.194 177.019 174.990 -0.275 0.000 1.351 39 C CA -0.207 58.701 59.018 -0.182 0.000 1.745 39 C CB -1.054 26.535 27.740 -0.253 0.000 2.107 39 C HN 0.631 nan 8.230 nan 0.000 0.502 40 H N 0.362 119.405 119.070 -0.045 0.000 2.595 40 H HA 0.303 4.942 4.556 0.138 0.000 0.265 40 H C 1.403 176.691 175.328 -0.068 0.000 0.953 40 H CA 1.282 57.296 56.048 -0.058 0.000 1.197 40 H CB 0.265 29.980 29.762 -0.079 0.000 1.438 40 H HN 0.574 nan 8.280 nan 0.000 0.531 41 G N 0.975 109.797 108.800 0.037 0.000 2.661 41 G HA2 -0.241 3.801 3.960 0.137 0.000 0.685 41 G HA3 -0.241 3.801 3.960 0.137 0.000 0.685 41 G C 0.315 175.218 174.900 0.003 0.000 1.298 41 G CA -0.304 44.797 45.100 0.003 0.000 0.855 41 G HN 0.383 nan 8.290 nan 0.000 0.560 42 T N -1.511 113.040 114.554 -0.006 0.000 2.667 42 T HA 0.402 4.834 4.350 0.137 0.000 0.305 42 T C 1.850 176.544 174.700 -0.010 0.000 1.022 42 T CA 0.667 62.766 62.100 -0.002 0.000 0.995 42 T CB 0.706 69.575 68.868 0.002 0.000 1.026 42 T HN 1.548 nan 8.240 nan 0.000 0.527 43 L N 1.217 122.445 121.223 0.008 0.000 2.042 43 L HA 0.064 4.486 4.340 0.137 0.000 0.210 43 L C 2.866 179.744 176.870 0.014 0.000 1.076 43 L CA 2.382 57.236 54.840 0.023 0.000 0.749 43 L CB -1.509 40.582 42.059 0.054 0.000 0.893 43 L HN 0.940 nan 8.230 nan 0.000 0.432 44 A N -1.172 121.655 122.820 0.011 0.000 1.933 44 A HA -0.215 4.188 4.320 0.137 0.000 0.218 44 A C 2.173 179.751 177.584 -0.011 0.000 1.175 44 A CA 1.772 53.813 52.037 0.007 0.000 0.628 44 A CB -0.524 18.480 19.000 0.007 0.000 0.814 44 A HN 0.586 nan 8.150 nan 0.000 0.444 45 E N -0.380 119.807 120.200 -0.021 0.000 2.072 45 E HA -0.092 4.341 4.350 0.137 0.000 0.190 45 E C 1.941 178.506 176.600 -0.058 0.000 0.982 45 E CA 1.152 57.533 56.400 -0.031 0.000 0.803 45 E CB -0.223 29.462 29.700 -0.024 0.000 0.755 45 E HN 0.387 nan 8.360 nan 0.000 0.453 46 V N 1.548 121.402 119.914 -0.099 0.000 2.392 46 V HA -0.284 3.919 4.120 0.137 0.000 0.249 46 V C 2.329 178.309 176.094 -0.190 0.000 1.059 46 V CA 1.764 63.934 62.300 -0.216 0.000 1.051 46 V CB -0.789 30.766 31.823 -0.446 0.000 0.658 46 V HN 0.313 nan 8.190 nan 0.000 0.455 47 A N 0.180 122.958 122.820 -0.070 0.000 2.019 47 A HA -0.196 4.206 4.320 0.137 0.000 0.219 47 A C 2.130 179.713 177.584 -0.002 0.000 1.164 47 A CA 1.538 53.599 52.037 0.039 0.000 0.644 47 A CB -0.361 18.679 19.000 0.067 0.000 0.805 47 A HN 0.661 nan 8.150 nan 0.000 0.449 48 E N -0.103 120.079 120.200 -0.030 0.000 2.268 48 E HA -0.136 4.297 4.350 0.137 0.000 0.195 48 E C 1.719 178.289 176.600 -0.050 0.000 0.995 48 E CA 1.501 57.878 56.400 -0.039 0.000 0.836 48 E CB -0.615 29.063 29.700 -0.036 0.000 0.763 48 E HN 0.799 nan 8.360 nan 0.000 0.491 49 T N -1.120 113.403 114.554 -0.052 0.000 3.086 49 T HA 0.031 4.463 4.350 0.137 0.000 0.250 49 T C 1.328 175.995 174.700 -0.055 0.000 1.074 49 T CA 0.639 62.706 62.100 -0.055 0.000 0.988 49 T CB 0.015 68.852 68.868 -0.052 0.000 0.988 49 T HN 0.100 nan 8.240 nan 0.000 0.530 50 T N -1.164 113.371 114.554 -0.032 0.000 3.415 50 T HA 0.445 4.878 4.350 0.137 0.000 0.282 50 T C -0.187 174.443 174.700 -0.117 0.000 1.007 50 T CA -0.785 61.307 62.100 -0.014 0.000 0.958 50 T CB -0.146 68.844 68.868 0.203 0.000 1.171 50 T HN 0.155 nan 8.240 nan 0.000 0.500 51 K N 2.251 122.533 120.400 -0.196 0.000 2.350 51 K HA 0.329 4.731 4.320 0.137 0.000 0.279 51 K C 0.061 176.372 176.600 -0.482 0.000 1.027 51 K CA -0.229 55.915 56.287 -0.237 0.000 0.969 51 K CB 0.366 32.763 32.500 -0.171 0.000 0.954 51 K HN 0.477 nan 8.250 nan 0.000 0.474 52 H N 1.033 119.884 119.070 -0.365 0.000 2.731 52 H HA 0.046 4.686 4.556 0.139 0.000 0.368 52 H C 0.497 175.574 175.328 -0.418 0.000 1.168 52 H CA -0.608 55.140 56.048 -0.499 0.000 1.181 52 H CB 1.993 31.129 29.762 -1.044 0.000 1.743 52 H HN 0.743 nan 8.280 nan 0.000 0.547 53 E N 0.435 120.478 120.200 -0.262 0.000 2.049 53 E HA -0.206 4.226 4.350 0.137 0.000 0.198 53 E C 0.337 176.620 176.600 -0.529 0.000 1.007 53 E CA 1.440 57.586 56.400 -0.424 0.000 0.809 53 E CB 0.224 29.600 29.700 -0.540 0.000 0.749 53 E HN 0.504 nan 8.360 nan 0.000 0.450 54 H N -2.038 117.029 119.070 -0.005 0.000 2.528 54 H HA 0.164 4.803 4.556 0.139 0.000 0.282 54 H C -0.813 174.541 175.328 0.044 0.000 1.097 54 H CA 0.201 56.276 56.048 0.045 0.000 1.121 54 H CB 0.102 29.931 29.762 0.111 0.000 1.590 54 H HN 0.215 nan 8.280 nan 0.000 0.553 55 Y N -1.626 118.579 120.300 -0.158 0.000 2.677 55 Y HA 0.458 5.092 4.550 0.140 0.000 0.334 55 Y C -1.581 174.193 175.900 -0.210 0.000 1.196 55 Y CA -1.433 56.426 58.100 -0.402 0.000 1.059 55 Y CB 1.375 39.173 38.460 -1.104 0.000 1.315 55 Y HN -0.069 nan 8.280 nan 0.000 0.455 56 N N 0.471 119.123 118.700 -0.079 0.000 2.839 56 N HA 0.474 5.297 4.740 0.137 0.000 0.258 56 N C -0.016 175.512 175.510 0.030 0.000 1.150 56 N CA 0.185 53.247 53.050 0.020 0.000 0.957 56 N CB 1.871 40.349 38.487 -0.016 0.000 1.560 56 N HN 1.058 nan 8.380 nan 0.000 0.588 57 A N 2.067 124.922 122.820 0.057 0.000 1.958 57 A HA -0.205 4.198 4.320 0.137 0.000 0.221 57 A C 1.086 178.366 177.584 -0.506 0.000 1.178 57 A CA 1.624 53.441 52.037 -0.367 0.000 0.642 57 A CB -0.673 17.805 19.000 -0.871 0.000 0.816 57 A HN 0.858 nan 8.150 nan 0.000 0.453 58 H N -1.617 117.415 119.070 -0.064 0.000 2.526 58 H HA 0.571 5.210 4.556 0.139 0.000 0.274 58 H C 0.339 175.634 175.328 -0.054 0.000 0.999 58 H CA 0.442 56.455 56.048 -0.058 0.000 1.157 58 H CB 0.260 30.002 29.762 -0.033 0.000 1.407 58 H HN 0.472 nan 8.280 nan 0.000 0.568 59 A N 1.078 123.899 122.820 0.002 0.000 2.855 59 A HA 0.488 4.890 4.320 0.137 0.000 0.313 59 A C -0.118 177.434 177.584 -0.054 0.000 1.173 59 A CA -0.532 51.500 52.037 -0.010 0.000 0.753 59 A CB 0.288 19.293 19.000 0.009 0.000 1.200 59 A HN 0.272 nan 8.150 nan 0.000 0.442 60 S N 0.613 116.249 115.700 -0.106 0.000 2.823 60 S HA 0.533 5.086 4.470 0.137 0.000 0.316 60 S C 0.790 175.344 174.600 -0.076 0.000 1.116 60 S CA 0.149 58.243 58.200 -0.176 0.000 0.911 60 S CB 0.332 63.248 63.200 -0.473 0.000 1.276 60 S HN 1.000 nan 8.310 nan 0.000 0.565 61 H N -0.819 118.280 119.070 0.049 0.000 2.556 61 H HA 0.375 5.015 4.556 0.141 0.000 0.268 61 H C -0.291 175.197 175.328 0.265 0.000 0.996 61 H CA -0.172 55.958 56.048 0.137 0.000 1.157 61 H CB -0.516 29.334 29.762 0.148 0.000 1.355 61 H HN 0.270 nan 8.280 nan 0.000 0.597 62 F N 3.786 123.637 119.950 -0.165 0.000 2.495 62 F HA 0.214 4.821 4.527 0.133 0.000 0.365 62 F C -1.593 174.168 175.800 -0.065 0.000 1.090 62 F CA -3.589 54.360 58.000 -0.085 0.000 1.235 62 F CB 0.328 39.242 39.000 -0.142 0.000 1.119 62 F HN 0.197 nan 8.300 nan 0.000 0.562 63 P HA 0.446 nan 4.420 nan 0.000 0.276 63 P C 0.112 177.291 177.300 -0.200 0.000 1.261 63 P CA -0.013 63.062 63.100 -0.041 0.000 0.800 63 P CB 1.212 32.874 31.700 -0.063 0.000 1.066 64 G N 1.075 109.657 108.800 -0.363 0.000 2.741 64 G HA2 -0.152 3.890 3.960 0.137 0.000 0.222 64 G HA3 -0.152 3.890 3.960 0.137 0.000 0.222 64 G C -0.775 173.883 174.900 -0.403 0.000 1.364 64 G CA -0.152 44.428 45.100 -0.866 0.000 0.866 64 G HN 0.838 nan 8.290 nan 0.000 0.555 65 E N -0.843 119.146 120.200 -0.351 0.000 2.028 65 E HA 0.516 4.948 4.350 0.137 0.000 0.266 65 E C 0.072 176.649 176.600 -0.039 0.000 0.962 65 E CA -1.021 55.339 56.400 -0.066 0.000 0.784 65 E CB 1.472 31.212 29.700 0.067 0.000 1.114 65 E HN 0.509 nan 8.360 nan 0.000 0.414 66 V N 3.072 122.974 119.914 -0.019 0.000 2.450 66 V HA 0.143 4.345 4.120 0.137 0.000 0.281 66 V C 0.851 176.964 176.094 0.032 0.000 1.019 66 V CA 0.087 62.394 62.300 0.012 0.000 1.062 66 V CB -0.013 31.837 31.823 0.045 0.000 0.979 66 V HN 0.831 nan 8.190 nan 0.000 0.477 67 A N 4.853 127.695 122.820 0.037 0.000 2.466 67 A HA 0.111 4.514 4.320 0.137 0.000 0.238 67 A C 1.404 179.029 177.584 0.067 0.000 1.074 67 A CA -0.003 52.062 52.037 0.048 0.000 0.774 67 A CB 0.103 19.133 19.000 0.050 0.000 1.015 67 A HN 1.032 nan 8.150 nan 0.000 0.498 68 C N 0.284 119.628 119.300 0.072 0.000 2.435 68 C HA -0.074 4.468 4.460 0.137 0.000 0.279 68 C C 2.744 177.828 174.990 0.158 0.000 1.321 68 C CA 1.296 60.394 59.018 0.133 0.000 1.752 68 C CB -1.714 26.075 27.740 0.080 0.000 1.959 68 C HN 0.974 nan 8.230 nan 0.000 0.500 69 T N -0.689 113.922 114.554 0.095 0.000 3.113 69 T HA -0.077 4.356 4.350 0.137 0.000 0.263 69 T C 1.552 176.329 174.700 0.128 0.000 1.143 69 T CA 1.405 63.565 62.100 0.100 0.000 1.090 69 T CB -0.480 68.406 68.868 0.030 0.000 0.922 69 T HN 0.496 nan 8.240 nan 0.000 0.521 70 S N 0.611 116.378 115.700 0.112 0.000 2.387 70 S HA -0.118 4.434 4.470 0.137 0.000 0.230 70 S C 2.027 176.714 174.600 0.145 0.000 1.035 70 S CA 1.428 59.700 58.200 0.120 0.000 1.014 70 S CB -0.512 62.723 63.200 0.059 0.000 0.836 70 S HN 0.778 nan 8.310 nan 0.000 0.466 71 C N -0.940 118.403 119.300 0.071 0.000 2.937 71 C HA 0.264 4.807 4.460 0.137 0.000 0.426 71 C C 0.568 175.510 174.990 -0.081 0.000 1.321 71 C CA -0.623 58.385 59.018 -0.017 0.000 2.082 71 C CB -0.457 27.165 27.740 -0.196 0.000 2.834 71 C HN 0.521 nan 8.230 nan 0.000 0.593 72 H N 1.945 121.059 119.070 0.074 0.000 2.820 72 H HA 0.367 5.006 4.556 0.138 0.000 0.278 72 H C -0.035 175.329 175.328 0.060 0.000 1.142 72 H CA 0.325 56.413 56.048 0.067 0.000 1.346 72 H CB 0.813 30.596 29.762 0.036 0.000 1.438 72 H HN 0.291 nan 8.280 nan 0.000 0.473 73 S N 1.173 116.979 115.700 0.176 0.000 2.652 73 S HA 0.365 4.917 4.470 0.137 0.000 0.270 73 S C 1.278 175.924 174.600 0.077 0.000 1.243 73 S CA -0.186 58.095 58.200 0.134 0.000 0.999 73 S CB 1.823 65.114 63.200 0.151 0.000 0.973 73 S HN 0.784 nan 8.310 nan 0.000 0.544 74 A N 0.855 123.685 122.820 0.016 0.000 1.887 74 A HA 0.096 4.499 4.320 0.137 0.000 0.210 74 A C 1.315 178.749 177.584 -0.250 0.000 1.221 74 A CA 0.405 52.348 52.037 -0.156 0.000 0.635 74 A CB -0.543 18.292 19.000 -0.276 0.000 0.881 74 A HN 0.867 nan 8.150 nan 0.000 0.456 75 H N 0.489 119.592 119.070 0.055 0.000 2.529 75 H HA 0.182 4.820 4.556 0.137 0.000 0.277 75 H C -0.426 174.928 175.328 0.043 0.000 1.004 75 H CA 0.860 56.936 56.048 0.048 0.000 1.167 75 H CB 0.154 29.957 29.762 0.067 0.000 1.445 75 H HN 0.792 nan 8.280 nan 0.000 0.554 76 E N 0.089 120.363 120.200 0.123 0.000 2.412 76 E HA 0.331 4.763 4.350 0.137 0.000 0.279 76 E C -0.956 175.698 176.600 0.090 0.000 0.984 76 E CA -1.027 55.432 56.400 0.098 0.000 0.788 76 E CB 2.024 31.787 29.700 0.105 0.000 1.277 76 E HN -0.136 nan 8.360 nan 0.000 0.455 77 K N 0.874 121.333 120.400 0.099 0.000 2.380 77 K HA 0.227 4.629 4.320 0.137 0.000 0.267 77 K C -0.140 176.524 176.600 0.108 0.000 0.990 77 K CA 0.490 56.855 56.287 0.131 0.000 0.946 77 K CB 0.740 33.316 32.500 0.127 0.000 0.937 77 K HN 0.707 nan 8.250 nan 0.000 0.491 78 S N 1.121 116.891 115.700 0.117 0.000 2.685 78 S HA 0.590 5.142 4.470 0.137 0.000 0.282 78 S C -0.624 174.027 174.600 0.085 0.000 1.159 78 S CA -1.163 57.092 58.200 0.092 0.000 0.833 78 S CB 1.215 64.481 63.200 0.111 0.000 1.151 78 S HN 0.449 nan 8.310 nan 0.000 0.485 79 M N 1.440 121.100 119.600 0.101 0.000 2.472 79 M HA 0.493 5.055 4.480 0.137 0.000 0.331 79 M C -0.985 175.453 176.300 0.230 0.000 1.170 79 M CA -0.994 54.410 55.300 0.174 0.000 1.009 79 M CB 1.845 34.545 32.600 0.167 0.000 1.672 79 M HN 0.469 nan 8.290 nan 0.000 0.453 80 V N 2.349 122.394 119.914 0.218 0.000 2.455 80 V HA -0.023 4.179 4.120 0.137 0.000 0.273 80 V C 0.544 176.757 176.094 0.199 0.000 1.045 80 V CA 0.014 62.378 62.300 0.106 0.000 0.976 80 V CB 0.228 32.050 31.823 -0.002 0.000 0.993 80 V HN 0.798 nan 8.190 nan 0.000 0.475 81 Y N 3.616 123.944 120.300 0.047 0.000 2.224 81 Y HA -0.239 4.393 4.550 0.137 0.000 0.289 81 Y C 2.376 178.135 175.900 -0.234 0.000 1.146 81 Y CA 2.280 60.353 58.100 -0.046 0.000 1.182 81 Y CB 0.042 38.565 38.460 0.106 0.000 0.983 81 Y HN 0.705 nan 8.280 nan 0.000 0.524 82 C N 0.283 119.613 119.300 0.051 0.000 2.403 82 C HA -0.215 4.327 4.460 0.137 0.000 0.282 82 C C 2.050 177.028 174.990 -0.021 0.000 1.297 82 C CA 1.029 60.103 59.018 0.093 0.000 1.785 82 C CB -1.139 26.787 27.740 0.311 0.000 1.963 82 C HN 0.542 nan 8.230 nan 0.000 0.507 83 D N 1.311 121.651 120.400 -0.101 0.000 2.309 83 D HA -0.079 4.643 4.640 0.137 0.000 0.212 83 D C 2.202 178.207 176.300 -0.492 0.000 0.968 83 D CA 1.555 55.467 54.000 -0.147 0.000 0.882 83 D CB -0.347 40.485 40.800 0.054 0.000 0.918 83 D HN 0.696 nan 8.370 nan 0.000 0.503 84 S N -1.471 113.619 115.700 -1.017 0.000 2.515 84 S HA -0.067 4.485 4.470 0.137 0.000 0.231 84 S C 1.748 176.022 174.600 -0.542 0.000 0.987 84 S CA 0.374 57.853 58.200 -1.202 0.000 0.936 84 S CB -0.120 62.066 63.200 -1.689 0.000 0.766 84 S HN 0.294 nan 8.310 nan 0.000 0.528 85 C N -0.304 118.746 119.300 -0.416 0.000 3.685 85 C HA 0.471 5.013 4.460 0.137 0.000 0.513 85 C C 0.519 175.212 174.990 -0.495 0.000 1.448 85 C CA -0.497 58.278 59.018 -0.405 0.000 2.275 85 C CB -0.374 27.096 27.740 -0.449 0.000 3.373 85 C HN 0.579 nan 8.230 nan 0.000 0.627 86 H N -0.148 118.754 119.070 -0.281 0.000 2.797 86 H HA 0.426 5.068 4.556 0.142 0.000 0.362 86 H C -0.621 174.442 175.328 -0.442 0.000 1.183 86 H CA -0.120 55.639 56.048 -0.482 0.000 1.197 86 H CB 1.630 30.886 29.762 -0.843 0.000 1.835 86 H HN -0.083 nan 8.280 nan 0.000 0.567 87 S N 1.601 117.047 115.700 -0.423 0.000 2.272 87 S HA 0.255 4.808 4.470 0.137 0.000 0.207 87 S C -0.246 174.096 174.600 -0.430 0.000 1.336 87 S CA -0.506 57.507 58.200 -0.310 0.000 1.259 87 S CB -0.547 62.531 63.200 -0.203 0.000 1.130 87 S HN 0.278 nan 8.310 nan 0.000 0.444 88 F N 1.568 121.224 119.950 -0.489 0.000 2.440 88 F HA 0.193 4.805 4.527 0.141 0.000 0.323 88 F C 1.127 176.437 175.800 -0.816 0.000 1.192 88 F CA -0.670 56.745 58.000 -0.975 0.000 1.252 88 F CB 0.432 38.383 39.000 -1.747 0.000 1.214 88 F HN 0.129 nan 8.300 nan 0.000 0.578 89 D N 2.238 122.331 120.400 -0.513 0.000 2.402 89 D HA 0.195 4.918 4.640 0.137 0.000 0.235 89 D C -0.998 175.223 176.300 -0.131 0.000 1.226 89 D CA 0.337 54.221 54.000 -0.193 0.000 0.918 89 D CB -0.463 40.317 40.800 -0.034 0.000 1.043 89 D HN 0.219 nan 8.370 nan 0.000 0.506 90 F N 1.762 121.752 119.950 0.067 0.000 2.523 90 F HA 0.371 4.980 4.527 0.136 0.000 0.329 90 F C 1.245 177.087 175.800 0.070 0.000 1.061 90 F CA -1.111 56.938 58.000 0.082 0.000 0.967 90 F CB 1.647 40.688 39.000 0.067 0.000 1.218 90 F HN 0.222 nan 8.300 nan 0.000 0.480 91 N N 3.120 121.999 118.700 0.299 0.000 2.672 91 N HA 0.169 4.991 4.740 0.137 0.000 0.295 91 N C -1.060 174.495 175.510 0.076 0.000 1.924 91 N CA -0.233 52.904 53.050 0.147 0.000 0.851 91 N CB 0.529 39.086 38.487 0.117 0.000 1.281 91 N HN 0.599 nan 8.380 nan 0.000 0.494 92 M N 1.959 121.586 119.600 0.046 0.000 2.238 92 M HA 0.265 4.828 4.480 0.137 0.000 0.350 92 M C -2.213 174.058 176.300 -0.049 0.000 1.321 92 M CA -0.861 54.435 55.300 -0.007 0.000 1.097 92 M CB 0.564 33.117 32.600 -0.080 0.000 1.713 92 M HN 0.132 nan 8.290 nan 0.000 0.455 93 P HA -0.003 nan 4.420 nan 0.000 0.266 93 P C -1.323 175.785 177.300 -0.321 0.000 1.195 93 P CA 0.392 63.245 63.100 -0.413 0.000 0.768 93 P CB 0.027 31.411 31.700 -0.527 0.000 0.838 94 Y N -1.307 119.011 120.300 0.029 0.000 3.389 94 Y HA -0.200 4.433 4.550 0.137 0.000 0.213 94 Y C 0.851 176.780 175.900 0.049 0.000 1.272 94 Y CA 0.227 58.354 58.100 0.044 0.000 1.444 94 Y CB -2.594 35.898 38.460 0.055 0.000 1.445 94 Y HN 0.424 nan 8.280 nan 0.000 0.583 95 A N 0.896 123.764 122.820 0.080 0.000 2.271 95 A HA 0.811 5.214 4.320 0.137 0.000 0.288 95 A C 0.510 178.144 177.584 0.083 0.000 1.094 95 A CA -0.107 51.977 52.037 0.078 0.000 0.828 95 A CB 0.933 19.965 19.000 0.052 0.000 1.091 95 A HN 0.416 nan 8.150 nan 0.000 0.493 96 K N 0.310 120.757 120.400 0.079 0.000 2.512 96 K HA 0.548 4.950 4.320 0.137 0.000 0.263 96 K C -0.891 175.753 176.600 0.073 0.000 0.966 96 K CA -0.947 55.379 56.287 0.064 0.000 0.851 96 K CB 1.631 34.157 32.500 0.043 0.000 1.395 96 K HN 0.500 nan 8.250 nan 0.000 0.440 97 K N 1.421 121.859 120.400 0.063 0.000 2.414 97 K HA -0.041 4.361 4.320 0.137 0.000 0.272 97 K C -0.550 176.104 176.600 0.090 0.000 0.993 97 K CA -0.512 55.829 56.287 0.090 0.000 0.964 97 K CB 0.498 33.035 32.500 0.061 0.000 0.925 97 K HN 0.613 nan 8.250 nan 0.000 0.487 98 W N 6.929 128.232 121.300 0.005 0.000 2.322 98 W HA 0.165 4.910 4.660 0.141 0.000 0.328 98 W C -1.504 175.005 176.519 -0.016 0.000 1.395 98 W CA -0.101 57.237 57.345 -0.012 0.000 1.267 98 W CB 0.197 29.640 29.460 -0.030 0.000 1.259 98 W HN 0.381 nan 8.180 nan 0.000 0.560 99 L N 7.840 128.550 121.223 -0.855 0.000 2.562 99 L HA 0.256 4.678 4.340 0.137 0.000 0.266 99 L C -0.828 175.565 176.870 -0.795 0.000 0.949 99 L CA -0.777 53.707 54.840 -0.594 0.000 0.879 99 L CB 1.900 43.790 42.059 -0.282 0.000 1.278 99 L HN 0.420 nan 8.230 nan 0.000 0.404 100 R N 2.744 122.923 120.500 -0.534 0.000 2.207 100 R HA 0.385 4.807 4.340 0.137 0.000 0.334 100 R C -1.273 174.930 176.300 -0.162 0.000 1.013 100 R CA -0.069 55.837 56.100 -0.323 0.000 0.858 100 R CB 0.695 30.986 30.300 -0.016 0.000 1.094 100 R HN 0.574 nan 8.270 nan 0.000 0.457 101 D N 2.417 122.725 120.400 -0.154 0.000 2.364 101 D HA 0.104 4.826 4.640 0.137 0.000 0.251 101 D C -1.461 174.798 176.300 -0.068 0.000 1.282 101 D CA -0.276 53.671 54.000 -0.088 0.000 0.927 101 D CB 0.551 41.297 40.800 -0.091 0.000 1.267 101 D HN 0.597 nan 8.370 nan 0.000 0.531 102 E N 3.369 123.544 120.200 -0.042 0.000 2.133 102 E HA 0.455 4.887 4.350 0.137 0.000 0.274 102 E C -2.147 174.441 176.600 -0.020 0.000 0.930 102 E CA -2.139 54.243 56.400 -0.031 0.000 0.770 102 E CB 1.003 30.695 29.700 -0.012 0.000 1.104 102 E HN 0.180 nan 8.360 nan 0.000 0.403 103 P HA -0.007 nan 4.420 nan 0.000 0.267 103 P C -0.332 176.964 177.300 -0.007 0.000 1.200 103 P CA -0.110 62.983 63.100 -0.012 0.000 0.772 103 P CB 0.543 32.239 31.700 -0.007 0.000 0.855 104 T N -0.650 113.900 114.554 -0.006 0.000 2.726 104 T HA 0.149 4.581 4.350 0.137 0.000 0.294 104 T C 1.467 176.165 174.700 -0.003 0.000 1.013 104 T CA -0.619 61.476 62.100 -0.008 0.000 0.996 104 T CB 0.306 69.165 68.868 -0.015 0.000 1.016 104 T HN 0.087 nan 8.240 nan 0.000 0.529 105 I N 0.921 121.487 120.570 -0.006 0.000 2.226 105 I HA -0.089 4.163 4.170 0.137 0.000 0.245 105 I C 3.008 179.122 176.117 -0.004 0.000 1.100 105 I CA 1.658 62.958 61.300 -0.000 0.000 1.374 105 I CB -2.142 35.852 38.000 -0.009 0.000 1.057 105 I HN 0.894 nan 8.210 nan 0.000 0.413 106 A N 0.669 123.480 122.820 -0.015 0.000 1.908 106 A HA -0.227 4.175 4.320 0.137 0.000 0.218 106 A C 2.223 179.801 177.584 -0.011 0.000 1.181 106 A CA 1.732 53.759 52.037 -0.018 0.000 0.627 106 A CB -0.691 18.294 19.000 -0.025 0.000 0.818 106 A HN 0.497 nan 8.150 nan 0.000 0.445 107 E N -0.128 120.068 120.200 -0.006 0.000 2.153 107 E HA -0.104 4.328 4.350 0.137 0.000 0.194 107 E C 1.575 178.182 176.600 0.011 0.000 0.988 107 E CA 0.829 57.229 56.400 -0.001 0.000 0.811 107 E CB -0.300 29.399 29.700 -0.002 0.000 0.746 107 E HN 0.633 nan 8.360 nan 0.000 0.466 108 L N 0.549 121.787 121.223 0.024 0.000 2.633 108 L HA -0.066 4.356 4.340 0.137 0.000 0.235 108 L C 2.285 179.172 176.870 0.028 0.000 1.163 108 L CA 0.080 54.954 54.840 0.057 0.000 0.859 108 L CB -0.402 41.719 42.059 0.104 0.000 0.973 108 L HN 0.148 nan 8.230 nan 0.000 0.451 109 A N 1.267 124.086 122.820 -0.001 0.000 2.070 109 A HA -0.209 4.193 4.320 0.137 0.000 0.220 109 A C 2.384 179.954 177.584 -0.023 0.000 1.159 109 A CA 1.603 53.625 52.037 -0.024 0.000 0.656 109 A CB -0.370 18.614 19.000 -0.026 0.000 0.800 109 A HN 0.563 nan 8.150 nan 0.000 0.453 110 K N -0.448 119.949 120.400 -0.006 0.000 2.209 110 K HA -0.153 4.249 4.320 0.137 0.000 0.204 110 K C -0.291 176.309 176.600 -0.002 0.000 1.048 110 K CA 1.556 57.842 56.287 -0.002 0.000 0.940 110 K CB -0.289 32.216 32.500 0.008 0.000 0.729 110 K HN 0.220 nan 8.250 nan 0.000 0.451 111 D N 1.518 121.919 120.400 0.002 0.000 2.434 111 D HA 0.021 4.744 4.640 0.137 0.000 0.232 111 D C 0.999 177.223 176.300 -0.126 0.000 1.166 111 D CA 0.197 54.188 54.000 -0.016 0.000 0.830 111 D CB 0.733 41.587 40.800 0.091 0.000 0.960 111 D HN 0.201 nan 8.370 nan 0.000 0.497 112 K N 0.975 121.316 120.400 -0.097 0.000 2.044 112 K HA -0.157 4.245 4.320 0.137 0.000 0.210 112 K C 1.587 178.119 176.600 -0.113 0.000 1.049 112 K CA 1.339 57.559 56.287 -0.112 0.000 0.927 112 K CB -0.211 32.245 32.500 -0.072 0.000 0.713 112 K HN 0.032 nan 8.250 nan 0.000 0.443 113 S N -0.314 115.341 115.700 -0.075 0.000 2.571 113 S HA -0.104 4.448 4.470 0.137 0.000 0.245 113 S C 0.774 175.345 174.600 -0.048 0.000 0.976 113 S CA 1.335 59.506 58.200 -0.049 0.000 0.954 113 S CB -0.309 62.877 63.200 -0.024 0.000 0.756 113 S HN 0.426 nan 8.310 nan 0.000 0.535 114 E N -0.093 120.054 120.200 -0.088 0.000 2.555 114 E HA 0.247 4.680 4.350 0.137 0.000 0.209 114 E C 1.853 178.339 176.600 -0.189 0.000 0.847 114 E CA -0.188 56.172 56.400 -0.065 0.000 1.438 114 E CB 0.079 29.806 29.700 0.044 0.000 1.420 114 E HN 0.242 nan 8.360 nan 0.000 0.755 115 R N 0.939 121.213 120.500 -0.376 0.000 2.075 115 R HA -0.049 4.373 4.340 0.137 0.000 0.232 115 R C 2.071 178.251 176.300 -0.199 0.000 1.126 115 R CA 1.526 57.371 56.100 -0.425 0.000 0.963 115 R CB -0.079 29.933 30.300 -0.479 0.000 0.858 115 R HN 0.172 nan 8.270 nan 0.000 0.435 116 Q N 0.036 119.749 119.800 -0.145 0.000 2.079 116 Q HA -0.098 4.324 4.340 0.137 0.000 0.200 116 Q C 2.247 178.219 176.000 -0.047 0.000 0.974 116 Q CA 1.493 57.240 55.803 -0.093 0.000 0.840 116 Q CB -0.135 28.558 28.738 -0.073 0.000 0.898 116 Q HN 0.363 nan 8.270 nan 0.000 0.430 117 A N 1.261 124.067 122.820 -0.023 0.000 1.902 117 A HA -0.157 4.245 4.320 0.137 0.000 0.217 117 A C 2.315 179.942 177.584 0.073 0.000 1.181 117 A CA 1.640 53.693 52.037 0.026 0.000 0.623 117 A CB -0.862 18.161 19.000 0.038 0.000 0.818 117 A HN 0.402 nan 8.150 nan 0.000 0.443 118 A N -0.091 122.775 122.820 0.077 0.000 1.851 118 A HA -0.117 4.285 4.320 0.137 0.000 0.216 118 A C 2.166 179.882 177.584 0.221 0.000 1.195 118 A CA 1.641 53.791 52.037 0.189 0.000 0.622 118 A CB -0.778 18.344 19.000 0.203 0.000 0.831 118 A HN 0.481 nan 8.150 nan 0.000 0.444 119 L N -0.878 120.357 121.223 0.020 0.000 2.131 119 L HA -0.195 4.228 4.340 0.137 0.000 0.210 119 L C 2.884 179.715 176.870 -0.065 0.000 1.092 119 L CA 0.940 55.669 54.840 -0.186 0.000 0.759 119 L CB -0.440 41.451 42.059 -0.281 0.000 0.903 119 L HN 0.469 nan 8.230 nan 0.000 0.435 120 A N -1.166 121.672 122.820 0.029 0.000 2.167 120 A HA 0.026 4.428 4.320 0.137 0.000 0.214 120 A C 1.442 179.121 177.584 0.158 0.000 1.151 120 A CA 0.386 52.462 52.037 0.065 0.000 0.735 120 A CB -0.171 18.852 19.000 0.038 0.000 0.802 120 A HN 0.335 nan 8.150 nan 0.000 0.467 121 S N -0.716 115.135 115.700 0.251 0.000 2.655 121 S HA 0.589 5.142 4.470 0.137 0.000 0.265 121 S C 0.616 175.432 174.600 0.360 0.000 1.240 121 S CA -0.194 58.161 58.200 0.259 0.000 0.986 121 S CB 0.953 64.295 63.200 0.236 0.000 0.985 121 S HN 0.673 nan 8.310 nan 0.000 0.562 122 A N 2.323 125.257 122.820 0.190 0.000 2.366 122 A HA 0.497 4.899 4.320 0.137 0.000 0.249 122 A C -2.264 175.241 177.584 -0.132 0.000 1.084 122 A CA -1.319 50.779 52.037 0.102 0.000 0.794 122 A CB -0.716 18.290 19.000 0.009 0.000 1.034 122 A HN 0.546 nan 8.150 nan 0.000 0.491 123 P HA -0.050 nan 4.420 nan 0.000 0.267 123 P C 0.359 177.363 177.300 -0.495 0.000 1.200 123 P CA 0.262 62.593 63.100 -1.281 0.000 0.772 123 P CB 0.370 31.217 31.700 -1.422 0.000 0.855 124 H N 1.721 120.561 119.070 -0.383 0.000 2.428 124 H HA -0.014 4.625 4.556 0.138 0.000 0.296 124 H C -0.415 174.799 175.328 -0.190 0.000 1.062 124 H CA 1.256 57.176 56.048 -0.214 0.000 1.350 124 H CB 0.474 30.111 29.762 -0.208 0.000 1.403 124 H HN 0.469 nan 8.280 nan 0.000 0.533 125 D N -0.985 119.358 120.400 -0.095 0.000 2.596 125 D HA 0.289 5.011 4.640 0.137 0.000 0.234 125 D C -1.108 175.125 176.300 -0.112 0.000 1.181 125 D CA -0.484 53.469 54.000 -0.079 0.000 0.856 125 D CB 2.435 43.273 40.800 0.063 0.000 1.498 125 D HN -0.098 nan 8.370 nan 0.000 0.446 126 T N 0.721 115.228 114.554 -0.078 0.000 2.985 126 T HA 0.584 5.016 4.350 0.137 0.000 0.315 126 T C -0.601 174.094 174.700 -0.008 0.000 1.001 126 T CA -0.624 61.443 62.100 -0.055 0.000 1.016 126 T CB 0.701 69.530 68.868 -0.066 0.000 0.993 126 T HN 0.337 nan 8.240 nan 0.000 0.454 127 V N 0.299 120.227 119.914 0.024 0.000 3.156 127 V HA 0.678 4.880 4.120 0.137 0.000 0.310 127 V C -0.044 176.083 176.094 0.055 0.000 1.234 127 V CA -0.850 61.472 62.300 0.038 0.000 1.065 127 V CB 1.926 33.778 31.823 0.048 0.000 1.088 127 V HN 0.457 nan 8.190 nan 0.000 0.451 128 D N 0.211 120.645 120.400 0.056 0.000 2.144 128 D HA 0.155 4.877 4.640 0.137 0.000 0.207 128 D C 0.444 176.800 176.300 0.092 0.000 0.970 128 D CA 1.544 55.587 54.000 0.071 0.000 0.853 128 D CB 0.411 41.246 40.800 0.059 0.000 1.007 128 D HN 0.397 nan 8.370 nan 0.000 0.469 129 V N 1.209 121.169 119.914 0.077 0.000 2.709 129 V HA 0.307 4.510 4.120 0.137 0.000 0.308 129 V C -0.285 175.851 176.094 0.070 0.000 1.062 129 V CA -0.858 61.489 62.300 0.078 0.000 0.901 129 V CB 2.915 34.767 31.823 0.049 0.000 1.003 129 V HN -0.224 nan 8.190 nan 0.000 0.425 130 V N 4.910 124.871 119.914 0.078 0.000 2.370 130 V HA 0.450 4.652 4.120 0.137 0.000 0.283 130 V C -0.162 175.962 176.094 0.050 0.000 1.023 130 V CA -0.540 61.800 62.300 0.066 0.000 0.857 130 V CB 1.816 33.685 31.823 0.077 0.000 0.985 130 V HN 0.624 nan 8.190 nan 0.000 0.443 131 V N 5.942 125.873 119.914 0.029 0.000 2.394 131 V HA 0.381 4.583 4.120 0.137 0.000 0.282 131 V C -0.034 176.058 176.094 -0.003 0.000 1.031 131 V CA -0.560 61.748 62.300 0.014 0.000 0.881 131 V CB 1.803 33.624 31.823 -0.004 0.000 0.982 131 V HN 0.605 nan 8.190 nan 0.000 0.451 132 V N 4.162 124.078 119.914 0.004 0.000 2.318 132 V HA 0.878 5.081 4.120 0.137 0.000 0.271 132 V C 0.558 176.642 176.094 -0.017 0.000 1.030 132 V CA 0.215 62.511 62.300 -0.006 0.000 0.844 132 V CB 0.538 32.365 31.823 0.008 0.000 1.015 132 V HN 1.258 nan 8.190 nan 0.000 0.460 133 G N 3.450 112.224 108.800 -0.045 0.000 3.101 133 G HA2 0.041 4.084 3.960 0.137 0.000 0.672 133 G HA3 0.041 4.084 3.960 0.137 0.000 0.672 133 G C -0.142 174.691 174.900 -0.112 0.000 1.331 133 G CA -0.282 44.791 45.100 -0.045 0.000 0.925 133 G HN 1.134 nan 8.290 nan 0.000 0.596 134 S N 1.237 116.855 115.700 -0.136 0.000 2.526 134 S HA 0.609 5.161 4.470 0.137 0.000 0.247 134 S C 1.228 175.846 174.600 0.029 0.000 1.076 134 S CA 0.626 58.654 58.200 -0.286 0.000 1.105 134 S CB 0.540 63.540 63.200 -0.334 0.000 0.793 134 S HN 1.743 nan 8.310 nan 0.000 0.458 135 G N 0.819 109.667 108.800 0.080 0.000 2.510 135 G HA2 0.506 4.548 3.960 0.137 0.000 0.280 135 G HA3 0.506 4.548 3.960 0.137 0.000 0.280 135 G C 0.984 176.037 174.900 0.255 0.000 1.386 135 G CA -0.366 44.830 45.100 0.160 0.000 1.047 135 G HN 0.404 nan 8.290 nan 0.000 0.527 136 G N -0.393 108.532 108.800 0.208 0.000 2.418 136 G HA2 0.057 4.099 3.960 0.137 0.000 0.217 136 G HA3 0.057 4.099 3.960 0.137 0.000 0.217 136 G C 1.932 176.974 174.900 0.236 0.000 1.158 136 G CA 1.835 47.071 45.100 0.227 0.000 0.771 136 G HN 0.884 nan 8.290 nan 0.000 0.545 137 A N 0.827 123.759 122.820 0.187 0.000 1.873 137 A HA 0.198 4.600 4.320 0.137 0.000 0.215 137 A C 2.703 180.382 177.584 0.159 0.000 1.186 137 A CA 2.058 54.199 52.037 0.174 0.000 0.616 137 A CB -1.043 18.041 19.000 0.140 0.000 0.823 137 A HN 0.499 nan 8.150 nan 0.000 0.442 138 G N -1.392 107.476 108.800 0.112 0.000 2.404 138 G HA2 -0.127 3.915 3.960 0.137 0.000 0.215 138 G HA3 -0.127 3.915 3.960 0.137 0.000 0.215 138 G C 1.376 176.302 174.900 0.044 0.000 1.174 138 G CA 1.020 46.141 45.100 0.035 0.000 0.780 138 G HN 0.380 nan 8.290 nan 0.000 0.537 139 F N 1.796 121.806 119.950 0.100 0.000 2.134 139 F HA -0.050 4.558 4.527 0.135 0.000 0.299 139 F C 3.148 179.033 175.800 0.142 0.000 1.097 139 F CA 1.517 59.578 58.000 0.101 0.000 1.264 139 F CB -0.395 38.658 39.000 0.088 0.000 1.001 139 F HN 0.080 nan 8.300 nan 0.000 0.479 140 S N -0.061 115.871 115.700 0.386 0.000 2.359 140 S HA -0.255 4.297 4.470 0.137 0.000 0.224 140 S C 2.337 177.150 174.600 0.355 0.000 1.035 140 S CA 1.269 59.740 58.200 0.452 0.000 1.018 140 S CB -0.828 62.637 63.200 0.442 0.000 0.876 140 S HN 0.389 nan 8.310 nan 0.000 0.448 141 A N 1.278 124.222 122.820 0.205 0.000 1.930 141 A HA 0.181 4.583 4.320 0.137 0.000 0.217 141 A C 2.323 179.970 177.584 0.106 0.000 1.175 141 A CA 1.608 53.712 52.037 0.112 0.000 0.627 141 A CB -0.957 18.082 19.000 0.065 0.000 0.815 141 A HN 0.512 nan 8.150 nan 0.000 0.443 142 A N -0.045 122.846 122.820 0.118 0.000 1.898 142 A HA -0.055 4.347 4.320 0.137 0.000 0.216 142 A C 2.117 179.781 177.584 0.135 0.000 1.181 142 A CA 1.489 53.584 52.037 0.096 0.000 0.620 142 A CB -0.547 18.494 19.000 0.069 0.000 0.819 142 A HN 0.477 nan 8.150 nan 0.000 0.442 143 I N -0.946 119.748 120.570 0.206 0.000 2.163 143 I HA -0.218 4.035 4.170 0.137 0.000 0.240 143 I C 2.859 179.121 176.117 0.242 0.000 1.081 143 I CA 1.459 62.886 61.300 0.212 0.000 1.353 143 I CB -0.294 37.834 38.000 0.214 0.000 1.054 143 I HN 0.404 nan 8.210 nan 0.000 0.407 144 S N 0.535 116.421 115.700 0.311 0.000 2.359 144 S HA -0.294 4.258 4.470 0.137 0.000 0.223 144 S C 2.230 176.889 174.600 0.098 0.000 1.039 144 S CA 1.837 60.158 58.200 0.203 0.000 1.042 144 S CB -0.366 62.878 63.200 0.074 0.000 0.915 144 S HN 0.484 nan 8.310 nan 0.000 0.439 145 A N 0.363 123.222 122.820 0.066 0.000 1.865 145 A HA -0.110 4.293 4.320 0.137 0.000 0.217 145 A C 2.437 180.051 177.584 0.049 0.000 1.191 145 A CA 2.501 54.557 52.037 0.033 0.000 0.623 145 A CB -1.711 17.299 19.000 0.017 0.000 0.826 145 A HN 0.608 nan 8.150 nan 0.000 0.444 146 T N 0.070 114.664 114.554 0.066 0.000 2.708 146 T HA -0.136 4.296 4.350 0.137 0.000 0.266 146 T C 1.545 176.282 174.700 0.061 0.000 1.037 146 T CA 1.617 63.753 62.100 0.060 0.000 1.146 146 T CB -0.494 68.412 68.868 0.063 0.000 0.865 146 T HN 0.455 nan 8.240 nan 0.000 0.435 147 D N 1.012 121.463 120.400 0.085 0.000 2.182 147 D HA -0.031 4.691 4.640 0.137 0.000 0.201 147 D C 2.146 178.483 176.300 0.063 0.000 0.986 147 D CA 0.856 54.908 54.000 0.087 0.000 0.847 147 D CB -0.301 40.586 40.800 0.144 0.000 0.942 147 D HN 0.258 nan 8.370 nan 0.000 0.467 148 S N -1.270 114.461 115.700 0.052 0.000 2.607 148 S HA 0.231 4.784 4.470 0.137 0.000 0.224 148 S C 1.537 176.154 174.600 0.027 0.000 0.969 148 S CA 0.654 58.873 58.200 0.032 0.000 0.927 148 S CB 0.573 63.784 63.200 0.019 0.000 0.772 148 S HN 0.466 nan 8.310 nan 0.000 0.533 149 G N 0.670 109.488 108.800 0.031 0.000 2.163 149 G HA2 -0.100 3.942 3.960 0.137 0.000 0.213 149 G HA3 -0.100 3.942 3.960 0.137 0.000 0.213 149 G C 0.043 174.959 174.900 0.026 0.000 0.991 149 G CA -0.185 44.931 45.100 0.026 0.000 0.653 149 G HN 0.781 nan 8.290 nan 0.000 0.518 150 A N -0.300 122.537 122.820 0.030 0.000 2.295 150 A HA 0.817 5.220 4.320 0.137 0.000 0.318 150 A C 0.212 177.816 177.584 0.033 0.000 1.134 150 A CA 0.039 52.095 52.037 0.032 0.000 0.827 150 A CB 1.061 20.081 19.000 0.033 0.000 1.136 150 A HN 0.764 nan 8.150 nan 0.000 0.493 151 K N 1.507 121.927 120.400 0.034 0.000 2.227 151 K HA 0.526 4.928 4.320 0.137 0.000 0.280 151 K C -1.031 175.593 176.600 0.040 0.000 1.041 151 K CA 0.058 56.365 56.287 0.033 0.000 0.905 151 K CB 0.691 33.208 32.500 0.028 0.000 1.068 151 K HN 0.375 nan 8.250 nan 0.000 0.470 152 V N 5.543 125.481 119.914 0.041 0.000 2.919 152 V HA 0.563 4.765 4.120 0.137 0.000 0.316 152 V C -0.176 175.946 176.094 0.047 0.000 1.077 152 V CA -0.939 61.387 62.300 0.044 0.000 0.977 152 V CB 1.755 33.604 31.823 0.042 0.000 1.039 152 V HN 0.701 nan 8.190 nan 0.000 0.441 153 I N 3.331 123.932 120.570 0.050 0.000 2.466 153 I HA 0.442 4.695 4.170 0.137 0.000 0.289 153 I C -1.284 174.853 176.117 0.033 0.000 1.026 153 I CA -0.617 60.715 61.300 0.054 0.000 1.078 153 I CB 1.961 40.010 38.000 0.081 0.000 1.249 153 I HN 0.368 nan 8.210 nan 0.000 0.429 154 L N 8.626 129.856 121.223 0.012 0.000 2.298 154 L HA 0.626 5.049 4.340 0.137 0.000 0.284 154 L C -0.497 176.351 176.870 -0.036 0.000 1.013 154 L CA -0.320 54.497 54.840 -0.039 0.000 0.824 154 L CB 1.056 43.050 42.059 -0.109 0.000 1.221 154 L HN 0.475 nan 8.230 nan 0.000 0.418 155 I N 1.231 121.783 120.570 -0.031 0.000 2.525 155 I HA 0.832 5.084 4.170 0.137 0.000 0.301 155 I C -0.810 175.284 176.117 -0.039 0.000 0.992 155 I CA -0.629 60.661 61.300 -0.016 0.000 1.162 155 I CB 1.983 39.983 38.000 0.000 0.000 1.332 155 I HN 0.667 nan 8.210 nan 0.000 0.458 156 E N 4.059 124.248 120.200 -0.018 0.000 2.263 156 E HA 0.261 4.693 4.350 0.137 0.000 0.268 156 E C 0.006 176.612 176.600 0.010 0.000 0.884 156 E CA -0.859 55.532 56.400 -0.014 0.000 0.766 156 E CB 1.965 31.653 29.700 -0.019 0.000 1.196 156 E HN 0.749 nan 8.360 nan 0.000 0.416 157 K N 2.863 123.271 120.400 0.013 0.000 2.155 157 K HA 0.074 4.477 4.320 0.137 0.000 0.203 157 K C 0.276 176.905 176.600 0.048 0.000 1.052 157 K CA 0.566 56.864 56.287 0.019 0.000 0.948 157 K CB 0.094 32.602 32.500 0.014 0.000 0.728 157 K HN 0.340 nan 8.250 nan 0.000 0.448 158 E N 1.462 121.703 120.200 0.069 0.000 2.371 158 E HA 0.049 4.481 4.350 0.137 0.000 0.257 158 E C -1.760 174.887 176.600 0.077 0.000 1.134 158 E CA -2.128 54.339 56.400 0.111 0.000 0.919 158 E CB 0.585 30.354 29.700 0.115 0.000 1.025 158 E HN 0.059 nan 8.360 nan 0.000 0.438 159 P HA -0.025 nan 4.420 nan 0.000 0.231 159 P C 0.501 177.781 177.300 -0.034 0.000 1.168 159 P CA 0.634 63.770 63.100 0.060 0.000 0.779 159 P CB 0.334 32.098 31.700 0.107 0.000 0.844 160 V N -2.088 117.739 119.914 -0.145 0.000 3.001 160 V HA 0.558 4.760 4.120 0.137 0.000 0.314 160 V C 0.439 176.444 176.094 -0.148 0.000 1.099 160 V CA -1.768 60.418 62.300 -0.190 0.000 0.989 160 V CB 2.002 33.595 31.823 -0.383 0.000 1.040 160 V HN -0.024 nan 8.190 nan 0.000 0.434 161 I N 0.360 120.868 120.570 -0.104 0.000 3.156 161 I HA 0.864 5.116 4.170 0.137 0.000 0.306 161 I C 1.239 177.323 176.117 -0.056 0.000 1.048 161 I CA 0.234 61.534 61.300 -0.000 0.000 1.207 161 I CB 1.016 39.119 38.000 0.172 0.000 1.456 161 I HN 1.354 nan 8.210 nan 0.000 0.616 162 G N 0.711 109.557 108.800 0.076 0.000 2.232 162 G HA2 -0.033 4.010 3.960 0.137 0.000 0.226 162 G HA3 -0.033 4.010 3.960 0.137 0.000 0.226 162 G C 0.939 175.851 174.900 0.021 0.000 0.996 162 G CA 0.145 45.275 45.100 0.051 0.000 0.626 162 G HN 2.075 nan 8.290 nan 0.000 0.509 163 G N 0.748 109.543 108.800 -0.008 0.000 2.602 163 G HA2 -0.379 3.663 3.960 0.137 0.000 0.306 163 G HA3 -0.379 3.663 3.960 0.137 0.000 0.306 163 G C 0.816 175.721 174.900 0.008 0.000 1.301 163 G CA 0.992 46.100 45.100 0.013 0.000 0.974 163 G HN 1.036 nan 8.290 nan 0.000 0.547 164 N N 0.971 119.686 118.700 0.025 0.000 2.446 164 N HA 0.157 4.979 4.740 0.137 0.000 0.179 164 N C 2.491 178.031 175.510 0.049 0.000 1.054 164 N CA 1.488 54.556 53.050 0.030 0.000 0.905 164 N CB -0.411 38.080 38.487 0.006 0.000 0.973 164 N HN 0.795 nan 8.380 nan 0.000 0.448 165 A N 2.201 125.056 122.820 0.059 0.000 1.940 165 A HA -0.210 4.192 4.320 0.137 0.000 0.219 165 A C 2.038 179.670 177.584 0.079 0.000 1.176 165 A CA 1.632 53.717 52.037 0.081 0.000 0.631 165 A CB -0.459 18.603 19.000 0.103 0.000 0.814 165 A HN 0.506 nan 8.150 nan 0.000 0.446 166 K N -0.103 120.332 120.400 0.057 0.000 2.442 166 K HA 0.023 4.425 4.320 0.137 0.000 0.198 166 K C 1.167 177.832 176.600 0.108 0.000 1.044 166 K CA 1.430 57.753 56.287 0.060 0.000 0.948 166 K CB -0.413 32.081 32.500 -0.009 0.000 0.762 166 K HN 0.469 nan 8.250 nan 0.000 0.472 167 L N 0.835 122.121 121.223 0.106 0.000 2.567 167 L HA 0.244 4.666 4.340 0.137 0.000 0.225 167 L C 0.969 177.902 176.870 0.105 0.000 1.119 167 L CA -0.507 54.403 54.840 0.117 0.000 0.871 167 L CB -0.063 42.066 42.059 0.115 0.000 1.036 167 L HN 0.172 nan 8.230 nan 0.000 0.459 168 A N 0.162 123.049 122.820 0.111 0.000 2.483 168 A HA 0.462 4.864 4.320 0.137 0.000 0.238 168 A C 0.924 178.575 177.584 0.112 0.000 1.070 168 A CA 0.805 52.916 52.037 0.125 0.000 0.770 168 A CB 0.577 19.651 19.000 0.122 0.000 1.008 168 A HN 0.319 nan 8.150 nan 0.000 0.497 169 A N 1.902 124.796 122.820 0.122 0.000 1.971 169 A HA 0.466 4.869 4.320 0.137 0.000 0.200 169 A C 2.053 179.693 177.584 0.093 0.000 1.658 169 A CA 1.153 53.247 52.037 0.096 0.000 0.962 169 A CB -0.945 18.115 19.000 0.100 0.000 1.053 169 A HN 1.379 nan 8.150 nan 0.000 0.533 170 G N -0.199 108.668 108.800 0.113 0.000 2.476 170 G HA2 0.320 4.363 3.960 0.137 0.000 0.218 170 G HA3 0.320 4.363 3.960 0.137 0.000 0.218 170 G C 0.898 175.850 174.900 0.088 0.000 1.164 170 G CA 1.465 46.623 45.100 0.098 0.000 0.768 170 G HN 1.788 nan 8.290 nan 0.000 0.560 171 G N -1.991 106.873 108.800 0.105 0.000 2.336 171 G HA2 0.375 4.418 3.960 0.137 0.000 0.300 171 G HA3 0.375 4.418 3.960 0.137 0.000 0.300 171 G C -1.266 173.714 174.900 0.133 0.000 1.375 171 G CA -0.231 44.939 45.100 0.117 0.000 0.885 171 G HN 0.457 nan 8.290 nan 0.000 0.599 172 M N 1.601 121.301 119.600 0.167 0.000 2.078 172 M HA 0.422 4.984 4.480 0.137 0.000 0.320 172 M C -0.822 175.603 176.300 0.209 0.000 0.969 172 M CA -0.881 54.517 55.300 0.164 0.000 0.929 172 M CB 0.850 33.539 32.600 0.147 0.000 1.504 172 M HN 0.445 nan 8.290 nan 0.000 0.419 173 N N 3.560 122.362 118.700 0.171 0.000 2.497 173 N HA 0.637 5.459 4.740 0.137 0.000 0.271 173 N C -1.041 174.565 175.510 0.159 0.000 1.142 173 N CA 0.135 53.298 53.050 0.188 0.000 0.965 173 N CB 1.391 39.955 38.487 0.128 0.000 1.077 173 N HN 0.748 nan 8.380 nan 0.000 0.462 174 A N 0.533 123.475 122.820 0.204 0.000 2.612 174 A HA 0.871 5.273 4.320 0.137 0.000 0.293 174 A C -1.560 176.150 177.584 0.210 0.000 1.075 174 A CA -0.602 51.499 52.037 0.108 0.000 0.680 174 A CB 1.260 20.196 19.000 -0.107 0.000 1.279 174 A HN 0.671 nan 8.150 nan 0.000 0.411 175 A N -0.233 122.691 122.820 0.174 0.000 2.549 175 A HA 0.589 4.991 4.320 0.137 0.000 0.297 175 A C -0.798 176.937 177.584 0.251 0.000 1.061 175 A CA -0.519 51.655 52.037 0.228 0.000 0.690 175 A CB 0.411 19.507 19.000 0.160 0.000 1.287 175 A HN 1.880 nan 8.150 nan 0.000 0.402 176 W N 3.213 124.553 121.300 0.067 0.000 7.856 176 W HA -0.113 4.629 4.660 0.137 0.000 0.428 176 W C 0.968 177.527 176.519 0.067 0.000 1.155 176 W CA 1.584 58.968 57.345 0.065 0.000 1.324 176 W CB -1.107 28.381 29.460 0.047 0.000 2.196 176 W HN 0.836 nan 8.180 nan 0.000 1.664 177 T N -0.951 113.790 114.554 0.312 0.000 2.874 177 T HA 0.172 4.604 4.350 0.137 0.000 0.281 177 T C 1.139 175.817 174.700 -0.037 0.000 0.994 177 T CA -0.192 61.974 62.100 0.111 0.000 1.015 177 T CB 1.542 70.523 68.868 0.188 0.000 1.028 177 T HN 0.109 nan 8.240 nan 0.000 0.523 178 D N 0.550 120.923 120.400 -0.045 0.000 2.178 178 D HA -0.074 4.648 4.640 0.137 0.000 0.201 178 D C 2.105 178.405 176.300 -0.000 0.000 0.980 178 D CA 1.187 55.142 54.000 -0.076 0.000 0.842 178 D CB -0.229 40.539 40.800 -0.054 0.000 0.948 178 D HN 0.590 nan 8.370 nan 0.000 0.472 179 Q N 0.407 120.266 119.800 0.097 0.000 2.170 179 Q HA -0.079 4.343 4.340 0.137 0.000 0.203 179 Q C 2.142 178.207 176.000 0.108 0.000 0.976 179 Q CA 0.976 56.858 55.803 0.132 0.000 0.858 179 Q CB -0.128 28.766 28.738 0.260 0.000 0.907 179 Q HN 0.407 nan 8.270 nan 0.000 0.433 180 Q N 0.136 120.037 119.800 0.167 0.000 2.079 180 Q HA -0.115 4.307 4.340 0.137 0.000 0.200 180 Q C 1.877 177.970 176.000 0.156 0.000 0.974 180 Q CA 1.100 57.011 55.803 0.179 0.000 0.840 180 Q CB 0.006 28.965 28.738 0.370 0.000 0.898 180 Q HN 0.267 nan 8.270 nan 0.000 0.430 181 K N 0.342 120.782 120.400 0.067 0.000 2.063 181 K HA -0.127 4.275 4.320 0.137 0.000 0.208 181 K C 2.001 178.610 176.600 0.014 0.000 1.048 181 K CA 1.186 57.467 56.287 -0.010 0.000 0.928 181 K CB -0.159 32.190 32.500 -0.250 0.000 0.713 181 K HN 0.132 nan 8.250 nan 0.000 0.442 182 A N 1.297 124.121 122.820 0.007 0.000 2.070 182 A HA -0.133 4.269 4.320 0.137 0.000 0.220 182 A C 1.593 179.192 177.584 0.024 0.000 1.159 182 A CA 1.319 53.362 52.037 0.011 0.000 0.656 182 A CB -0.050 18.956 19.000 0.010 0.000 0.800 182 A HN 0.112 nan 8.150 nan 0.000 0.453 183 K N -1.138 119.285 120.400 0.038 0.000 2.358 183 K HA 0.143 4.545 4.320 0.137 0.000 0.197 183 K C -0.358 176.273 176.600 0.050 0.000 1.025 183 K CA 0.134 56.441 56.287 0.034 0.000 1.104 183 K CB 0.340 32.853 32.500 0.021 0.000 0.855 183 K HN 0.462 nan 8.250 nan 0.000 0.531 184 K N 0.654 121.098 120.400 0.073 0.000 3.299 184 K HA -0.131 4.271 4.320 0.137 0.000 0.284 184 K C -0.481 176.194 176.600 0.124 0.000 1.235 184 K CA 0.295 56.638 56.287 0.093 0.000 0.833 184 K CB -1.627 30.910 32.500 0.062 0.000 1.330 184 K HN 0.149 nan 8.250 nan 0.000 0.510 185 I N 0.730 121.400 120.570 0.167 0.000 2.440 185 I HA 0.135 4.387 4.170 0.137 0.000 0.294 185 I C 0.684 176.969 176.117 0.279 0.000 0.995 185 I CA -0.358 61.041 61.300 0.167 0.000 1.306 185 I CB 1.696 39.777 38.000 0.135 0.000 1.407 185 I HN -0.071 nan 8.210 nan 0.000 0.501 186 T N 4.262 118.863 114.554 0.077 0.000 2.758 186 T HA 0.369 4.801 4.350 0.137 0.000 0.285 186 T C -0.659 173.734 174.700 -0.512 0.000 0.981 186 T CA -0.373 61.602 62.100 -0.209 0.000 0.965 186 T CB 0.952 69.704 68.868 -0.193 0.000 0.927 186 T HN 0.528 nan 8.240 nan 0.000 0.448 187 D N 1.046 120.788 120.400 -1.096 0.000 2.752 187 D HA 0.713 5.435 4.640 0.137 0.000 0.313 187 D C -1.152 174.738 176.300 -0.685 0.000 1.225 187 D CA -0.326 53.310 54.000 -0.606 0.000 0.976 187 D CB 2.183 42.850 40.800 -0.222 0.000 1.443 187 D HN 0.576 nan 8.370 nan 0.000 0.515 188 S N -1.216 114.331 115.700 -0.256 0.000 2.567 188 S HA 0.506 5.059 4.470 0.137 0.000 0.270 188 S C -2.584 172.030 174.600 0.024 0.000 1.152 188 S CA -0.892 57.252 58.200 -0.093 0.000 0.835 188 S CB 1.950 65.083 63.200 -0.111 0.000 1.115 188 S HN 0.221 nan 8.310 nan 0.000 0.459 189 P HA 0.007 nan 4.420 nan 0.000 0.220 189 P C 0.809 178.169 177.300 0.101 0.000 1.148 189 P CA 1.254 64.413 63.100 0.099 0.000 0.803 189 P CB -0.001 31.756 31.700 0.096 0.000 0.782 190 E N -0.699 119.533 120.200 0.053 0.000 2.107 190 E HA -0.106 4.326 4.350 0.137 0.000 0.191 190 E C 1.846 178.506 176.600 0.100 0.000 0.982 190 E CA 0.584 57.014 56.400 0.050 0.000 0.809 190 E CB -1.122 28.571 29.700 -0.011 0.000 0.756 190 E HN 0.106 nan 8.360 nan 0.000 0.459 191 L N 0.353 121.606 121.223 0.050 0.000 2.056 191 L HA -0.034 4.388 4.340 0.137 0.000 0.207 191 L C 2.179 179.094 176.870 0.074 0.000 1.078 191 L CA 1.623 56.489 54.840 0.044 0.000 0.749 191 L CB -0.384 41.665 42.059 -0.016 0.000 0.901 191 L HN 0.219 nan 8.230 nan 0.000 0.433 192 M N -1.870 117.781 119.600 0.085 0.000 2.080 192 M HA -0.281 4.282 4.480 0.137 0.000 0.260 192 M C 2.247 178.618 176.300 0.118 0.000 1.068 192 M CA 2.192 57.547 55.300 0.093 0.000 1.109 192 M CB -0.381 32.283 32.600 0.107 0.000 1.342 192 M HN 0.317 nan 8.290 nan 0.000 0.405 193 F N 1.351 121.314 119.950 0.021 0.000 2.069 193 F HA -0.270 4.342 4.527 0.141 0.000 0.298 193 F C 2.435 178.241 175.800 0.009 0.000 1.113 193 F CA 2.497 60.508 58.000 0.019 0.000 1.214 193 F CB -0.711 38.300 39.000 0.018 0.000 0.978 193 F HN 0.351 nan 8.300 nan 0.000 0.474 194 E N 0.188 120.573 120.200 0.309 0.000 2.058 194 E HA -0.276 4.157 4.350 0.137 0.000 0.194 194 E C 1.853 178.458 176.600 0.009 0.000 0.997 194 E CA 1.921 58.415 56.400 0.157 0.000 0.801 194 E CB -0.443 29.337 29.700 0.133 0.000 0.746 194 E HN 0.439 nan 8.360 nan 0.000 0.450 195 D N 0.010 120.417 120.400 0.011 0.000 2.104 195 D HA -0.139 4.583 4.640 0.137 0.000 0.194 195 D C 1.996 178.260 176.300 -0.061 0.000 0.994 195 D CA 1.895 55.885 54.000 -0.017 0.000 0.830 195 D CB -0.639 40.161 40.800 -0.000 0.000 0.959 195 D HN 0.240 nan 8.370 nan 0.000 0.452 196 T N 1.262 115.760 114.554 -0.094 0.000 2.652 196 T HA -0.145 4.287 4.350 0.137 0.000 0.267 196 T C 2.006 176.590 174.700 -0.194 0.000 1.039 196 T CA 1.111 63.130 62.100 -0.135 0.000 1.153 196 T CB -0.097 68.683 68.868 -0.147 0.000 0.863 196 T HN 0.082 nan 8.240 nan 0.000 0.428 197 M N 1.145 120.563 119.600 -0.305 0.000 2.080 197 M HA -0.061 4.501 4.480 0.137 0.000 0.260 197 M C 2.298 178.509 176.300 -0.149 0.000 1.068 197 M CA 1.588 56.723 55.300 -0.275 0.000 1.109 197 M CB -1.087 31.319 32.600 -0.325 0.000 1.342 197 M HN 0.235 nan 8.290 nan 0.000 0.405 198 K N 0.095 120.432 120.400 -0.104 0.000 2.026 198 K HA -0.119 4.283 4.320 0.137 0.000 0.208 198 K C 2.047 178.605 176.600 -0.070 0.000 1.048 198 K CA 1.761 58.009 56.287 -0.064 0.000 0.929 198 K CB -0.465 32.013 32.500 -0.036 0.000 0.713 198 K HN 0.357 nan 8.250 nan 0.000 0.439 199 G N -0.145 108.609 108.800 -0.076 0.000 2.422 199 G HA2 -0.180 3.862 3.960 0.137 0.000 0.218 199 G HA3 -0.180 3.862 3.960 0.137 0.000 0.218 199 G C 1.342 176.181 174.900 -0.101 0.000 1.146 199 G CA 0.731 45.785 45.100 -0.076 0.000 0.769 199 G HN 0.476 nan 8.290 nan 0.000 0.547 200 G N -0.798 107.929 108.800 -0.122 0.000 3.124 200 G HA2 0.290 4.332 3.960 0.137 0.000 0.212 200 G HA3 0.290 4.332 3.960 0.137 0.000 0.212 200 G C 0.610 175.409 174.900 -0.169 0.000 1.181 200 G CA 0.339 45.348 45.100 -0.152 0.000 0.803 200 G HN 0.493 nan 8.290 nan 0.000 0.529 201 Q N -0.349 119.376 119.800 -0.125 0.000 2.480 201 Q HA -0.218 4.204 4.340 0.137 0.000 0.265 201 Q C 0.467 176.412 176.000 -0.091 0.000 1.072 201 Q CA 0.495 56.238 55.803 -0.100 0.000 1.018 201 Q CB -1.528 27.143 28.738 -0.111 0.000 1.433 201 Q HN 0.680 nan 8.270 nan 0.000 0.513 202 N N -1.560 117.083 118.700 -0.096 0.000 2.741 202 N HA -0.237 4.586 4.740 0.137 0.000 0.251 202 N C 0.292 175.757 175.510 -0.075 0.000 1.112 202 N CA 1.273 54.276 53.050 -0.078 0.000 0.750 202 N CB -0.671 37.792 38.487 -0.040 0.000 1.119 202 N HN 0.391 nan 8.380 nan 0.000 0.561 203 I N 0.509 121.012 120.570 -0.111 0.000 3.030 203 I HA -0.008 4.244 4.170 0.137 0.000 0.270 203 I C 1.046 177.111 176.117 -0.087 0.000 1.211 203 I CA 0.385 61.626 61.300 -0.097 0.000 1.479 203 I CB -0.586 37.298 38.000 -0.194 0.000 1.105 203 I HN 0.148 nan 8.210 nan 0.000 0.447 204 N N 2.944 121.573 118.700 -0.118 0.000 2.353 204 N HA -0.112 4.710 4.740 0.137 0.000 0.248 204 N C 0.123 175.588 175.510 -0.075 0.000 1.240 204 N CA 0.217 53.198 53.050 -0.116 0.000 0.862 204 N CB 0.576 38.965 38.487 -0.164 0.000 1.086 204 N HN 0.104 nan 8.380 nan 0.000 0.453 205 D N 2.448 122.813 120.400 -0.059 0.000 2.346 205 D HA 0.094 4.816 4.640 0.137 0.000 0.260 205 D C -1.655 174.651 176.300 0.010 0.000 1.252 205 D CA -2.142 51.847 54.000 -0.017 0.000 0.895 205 D CB 0.981 41.771 40.800 -0.017 0.000 1.097 205 D HN 0.264 nan 8.370 nan 0.000 0.489 206 P HA -0.167 nan 4.420 nan 0.000 0.216 206 P C 0.965 178.399 177.300 0.224 0.000 1.150 206 P CA 1.694 64.895 63.100 0.169 0.000 0.843 206 P CB 0.166 31.985 31.700 0.199 0.000 0.787 207 A N -1.169 121.731 122.820 0.133 0.000 1.930 207 A HA -0.137 4.265 4.320 0.137 0.000 0.217 207 A C 2.009 179.672 177.584 0.133 0.000 1.175 207 A CA 1.273 53.382 52.037 0.120 0.000 0.627 207 A CB -1.422 17.625 19.000 0.079 0.000 0.815 207 A HN 0.059 nan 8.150 nan 0.000 0.443 208 L N -0.374 120.919 121.223 0.118 0.000 2.056 208 L HA -0.085 4.337 4.340 0.137 0.000 0.207 208 L C 2.536 179.513 176.870 0.179 0.000 1.078 208 L CA 1.335 56.275 54.840 0.166 0.000 0.749 208 L CB -0.979 41.098 42.059 0.030 0.000 0.901 208 L HN 0.217 nan 8.230 nan 0.000 0.433 209 V N -0.378 119.598 119.914 0.103 0.000 2.626 209 V HA -0.247 3.955 4.120 0.137 0.000 0.252 209 V C 2.549 178.810 176.094 0.278 0.000 1.067 209 V CA 1.370 63.713 62.300 0.072 0.000 1.081 209 V CB -0.656 31.041 31.823 -0.209 0.000 0.686 209 V HN 0.486 nan 8.190 nan 0.000 0.468 210 K N 0.216 120.834 120.400 0.364 0.000 2.057 210 K HA -0.120 4.282 4.320 0.137 0.000 0.206 210 K C 2.106 178.797 176.600 0.152 0.000 1.050 210 K CA 1.372 57.835 56.287 0.293 0.000 0.935 210 K CB -0.088 32.508 32.500 0.161 0.000 0.715 210 K HN 0.336 nan 8.250 nan 0.000 0.439 211 V N 1.967 121.913 119.914 0.053 0.000 2.295 211 V HA -0.257 3.945 4.120 0.137 0.000 0.246 211 V C 2.388 178.347 176.094 -0.224 0.000 1.049 211 V CA 1.557 63.725 62.300 -0.220 0.000 1.024 211 V CB -0.419 31.144 31.823 -0.433 0.000 0.648 211 V HN 0.345 nan 8.190 nan 0.000 0.447 212 L N 0.945 122.149 121.223 -0.031 0.000 1.971 212 L HA -0.220 4.203 4.340 0.137 0.000 0.215 212 L C 2.729 179.651 176.870 0.088 0.000 1.072 212 L CA 2.781 57.652 54.840 0.051 0.000 0.758 212 L CB -0.633 41.513 42.059 0.145 0.000 0.889 212 L HN 0.531 nan 8.230 nan 0.000 0.433 213 S N -1.720 114.068 115.700 0.147 0.000 2.371 213 S HA -0.149 4.404 4.470 0.137 0.000 0.224 213 S C 2.063 176.750 174.600 0.144 0.000 1.029 213 S CA 0.956 59.252 58.200 0.160 0.000 0.978 213 S CB -1.075 62.263 63.200 0.230 0.000 0.833 213 S HN 0.655 nan 8.310 nan 0.000 0.466 214 S N 1.465 117.260 115.700 0.158 0.000 2.428 214 S HA -0.062 4.490 4.470 0.137 0.000 0.230 214 S C 1.546 176.233 174.600 0.145 0.000 1.014 214 S CA 0.660 58.947 58.200 0.145 0.000 0.957 214 S CB -1.033 62.250 63.200 0.137 0.000 0.784 214 S HN 0.783 nan 8.310 nan 0.000 0.499 215 H N 1.260 120.303 119.070 -0.046 0.000 2.539 215 H HA 0.203 4.842 4.556 0.138 0.000 0.269 215 H C 2.371 177.672 175.328 -0.045 0.000 0.980 215 H CA 0.521 56.523 56.048 -0.076 0.000 1.152 215 H CB 0.210 29.875 29.762 -0.161 0.000 1.407 215 H HN 0.696 nan 8.280 nan 0.000 0.564 216 S N 1.282 117.046 115.700 0.108 0.000 2.368 216 S HA -0.200 4.352 4.470 0.137 0.000 0.225 216 S C 2.045 176.670 174.600 0.041 0.000 1.030 216 S CA 1.137 59.382 58.200 0.075 0.000 0.999 216 S CB -0.043 63.209 63.200 0.086 0.000 0.844 216 S HN 0.351 nan 8.310 nan 0.000 0.459 217 K N 1.291 121.717 120.400 0.043 0.000 2.057 217 K HA -0.152 4.250 4.320 0.137 0.000 0.206 217 K C 1.653 178.263 176.600 0.017 0.000 1.050 217 K CA 1.705 58.004 56.287 0.020 0.000 0.935 217 K CB -0.493 32.034 32.500 0.044 0.000 0.715 217 K HN 0.475 nan 8.250 nan 0.000 0.439 218 D N 0.392 120.798 120.400 0.011 0.000 2.133 218 D HA -0.157 4.566 4.640 0.137 0.000 0.192 218 D C 1.916 178.254 176.300 0.062 0.000 1.001 218 D CA 1.474 55.476 54.000 0.003 0.000 0.844 218 D CB -0.076 40.681 40.800 -0.073 0.000 0.944 218 D HN 0.212 nan 8.370 nan 0.000 0.447 219 S N 0.235 115.976 115.700 0.068 0.000 2.383 219 S HA -0.082 4.471 4.470 0.137 0.000 0.227 219 S C 2.352 177.065 174.600 0.187 0.000 1.026 219 S CA 0.288 58.577 58.200 0.148 0.000 0.981 219 S CB -0.073 63.191 63.200 0.107 0.000 0.818 219 S HN 0.091 nan 8.310 nan 0.000 0.472 220 V N 2.459 122.420 119.914 0.078 0.000 2.307 220 V HA -0.165 4.038 4.120 0.137 0.000 0.245 220 V C 2.021 178.156 176.094 0.069 0.000 1.045 220 V CA 1.761 64.077 62.300 0.026 0.000 1.024 220 V CB -0.642 31.106 31.823 -0.125 0.000 0.651 220 V HN 0.382 nan 8.190 nan 0.000 0.449 221 D N -1.317 119.130 120.400 0.078 0.000 2.149 221 D HA -0.225 4.498 4.640 0.137 0.000 0.198 221 D C 1.701 178.092 176.300 0.151 0.000 0.990 221 D CA 1.298 55.352 54.000 0.090 0.000 0.839 221 D CB -0.249 40.593 40.800 0.071 0.000 0.948 221 D HN 0.624 nan 8.370 nan 0.000 0.460 222 W N 1.170 122.465 121.300 -0.009 0.000 2.354 222 W HA -0.124 4.617 4.660 0.135 0.000 0.315 222 W C 2.158 178.678 176.519 0.000 0.000 1.206 222 W CA 1.036 58.380 57.345 -0.003 0.000 1.290 222 W CB -0.339 29.123 29.460 0.002 0.000 1.152 222 W HN -0.170 nan 8.180 nan 0.000 0.489 223 M N -0.147 119.504 119.600 0.085 0.000 2.080 223 M HA -0.181 4.381 4.480 0.137 0.000 0.260 223 M C 1.845 178.095 176.300 -0.083 0.000 1.068 223 M CA 2.264 57.512 55.300 -0.086 0.000 1.109 223 M CB -2.016 30.602 32.600 0.029 0.000 1.342 223 M HN -0.056 nan 8.290 nan 0.000 0.405 224 T N 1.127 115.679 114.554 -0.004 0.000 2.746 224 T HA -0.049 4.384 4.350 0.137 0.000 0.267 224 T C 1.886 176.570 174.700 -0.026 0.000 1.039 224 T CA 1.591 63.695 62.100 0.006 0.000 1.142 224 T CB -0.367 68.521 68.868 0.033 0.000 0.866 224 T HN 0.496 nan 8.240 nan 0.000 0.444 225 A N 1.239 124.039 122.820 -0.035 0.000 2.019 225 A HA 0.040 4.442 4.320 0.137 0.000 0.219 225 A C 2.212 179.728 177.584 -0.113 0.000 1.164 225 A CA 1.166 53.172 52.037 -0.052 0.000 0.644 225 A CB -0.636 18.351 19.000 -0.023 0.000 0.805 225 A HN 0.453 nan 8.150 nan 0.000 0.449 226 M N -1.648 117.831 119.600 -0.202 0.000 2.619 226 M HA 0.094 4.657 4.480 0.137 0.000 0.251 226 M C 1.315 177.517 176.300 -0.164 0.000 1.106 226 M CA 1.007 56.162 55.300 -0.242 0.000 1.086 226 M CB 0.211 32.562 32.600 -0.415 0.000 1.465 226 M HN 0.658 nan 8.290 nan 0.000 0.506 227 G N 0.034 108.769 108.800 -0.108 0.000 2.198 227 G HA2 -0.059 3.984 3.960 0.137 0.000 0.156 227 G HA3 -0.059 3.984 3.960 0.137 0.000 0.156 227 G C 0.032 174.921 174.900 -0.017 0.000 1.012 227 G CA -0.170 44.894 45.100 -0.060 0.000 0.692 227 G HN 0.596 nan 8.290 nan 0.000 0.492 228 A N 0.078 122.891 122.820 -0.012 0.000 2.322 228 A HA 0.607 5.010 4.320 0.137 0.000 0.269 228 A C -0.077 177.642 177.584 0.226 0.000 1.094 228 A CA 0.409 52.522 52.037 0.126 0.000 0.807 228 A CB 0.767 19.811 19.000 0.073 0.000 1.047 228 A HN 0.418 nan 8.150 nan 0.000 0.487 229 D N 1.510 122.139 120.400 0.381 0.000 2.441 229 D HA 0.441 5.163 4.640 0.137 0.000 0.231 229 D C -0.436 175.909 176.300 0.074 0.000 1.073 229 D CA -0.105 53.957 54.000 0.105 0.000 0.850 229 D CB 0.385 41.159 40.800 -0.044 0.000 1.062 229 D HN 0.315 nan 8.370 nan 0.000 0.524 230 L N 3.425 124.713 121.223 0.108 0.000 3.202 230 L HA 0.149 4.571 4.340 0.137 0.000 0.278 230 L C 1.766 178.739 176.870 0.172 0.000 1.268 230 L CA -0.068 54.864 54.840 0.152 0.000 1.034 230 L CB 0.548 42.711 42.059 0.173 0.000 1.407 230 L HN 0.406 nan 8.230 nan 0.000 0.581 231 T N -5.232 109.375 114.554 0.088 0.000 3.088 231 T HA -0.040 4.392 4.350 0.137 0.000 0.259 231 T C 0.600 175.311 174.700 0.019 0.000 1.122 231 T CA 0.005 62.143 62.100 0.064 0.000 1.095 231 T CB -0.042 68.847 68.868 0.035 0.000 0.930 231 T HN 0.129 nan 8.240 nan 0.000 0.508 232 D N 1.470 121.870 120.400 0.001 0.000 2.317 232 D HA 0.349 5.071 4.640 0.137 0.000 0.252 232 D C -0.838 175.420 176.300 -0.071 0.000 1.174 232 D CA -0.365 53.618 54.000 -0.028 0.000 0.866 232 D CB 1.122 41.906 40.800 -0.026 0.000 1.127 232 D HN 0.063 nan 8.370 nan 0.000 0.467 233 V N 4.218 124.065 119.914 -0.110 0.000 2.313 233 V HA 0.701 4.903 4.120 0.137 0.000 0.278 233 V C 1.022 177.055 176.094 -0.102 0.000 1.017 233 V CA -0.641 61.539 62.300 -0.200 0.000 0.823 233 V CB 1.077 32.725 31.823 -0.292 0.000 1.010 233 V HN 0.623 nan 8.190 nan 0.000 0.443 234 G N 3.354 112.112 108.800 -0.069 0.000 2.705 234 G HA2 0.686 4.729 3.960 0.137 0.000 0.299 234 G HA3 0.686 4.729 3.960 0.137 0.000 0.299 234 G C -0.852 174.038 174.900 -0.017 0.000 1.315 234 G CA -0.854 44.227 45.100 -0.031 0.000 1.045 234 G HN 0.527 nan 8.290 nan 0.000 0.517 235 M N 0.610 120.208 119.600 -0.003 0.000 2.363 235 M HA 0.689 5.251 4.480 0.137 0.000 0.343 235 M C -0.605 175.704 176.300 0.014 0.000 1.165 235 M CA -0.607 54.697 55.300 0.007 0.000 1.046 235 M CB 1.217 33.821 32.600 0.007 0.000 1.648 235 M HN 0.326 nan 8.290 nan 0.000 0.452 236 M N 2.441 122.055 119.600 0.023 0.000 2.593 236 M HA 0.513 5.075 4.480 0.137 0.000 0.290 236 M C 0.184 176.503 176.300 0.031 0.000 1.244 236 M CA -0.760 54.559 55.300 0.033 0.000 0.857 236 M CB 1.364 33.997 32.600 0.055 0.000 1.738 236 M HN 0.839 nan 8.290 nan 0.000 0.461 237 G N -0.153 108.670 108.800 0.038 0.000 2.484 237 G HA2 0.364 4.406 3.960 0.137 0.000 0.235 237 G HA3 0.364 4.406 3.960 0.137 0.000 0.235 237 G C 0.903 175.822 174.900 0.032 0.000 1.282 237 G CA 0.570 45.689 45.100 0.033 0.000 0.857 237 G HN 1.221 nan 8.290 nan 0.000 0.571 238 G N -0.295 108.516 108.800 0.018 0.000 2.155 238 G HA2 0.149 4.191 3.960 0.137 0.000 0.257 238 G HA3 0.149 4.191 3.960 0.137 0.000 0.257 238 G C 0.535 175.439 174.900 0.005 0.000 0.983 238 G CA 0.741 45.845 45.100 0.008 0.000 0.676 238 G HN 1.960 nan 8.290 nan 0.000 0.528 239 A N -0.183 122.644 122.820 0.012 0.000 2.305 239 A HA 0.826 5.228 4.320 0.137 0.000 0.322 239 A C 1.285 178.875 177.584 0.009 0.000 1.187 239 A CA 0.860 52.905 52.037 0.013 0.000 0.825 239 A CB 1.130 20.143 19.000 0.022 0.000 1.164 239 A HN 0.716 nan 8.150 nan 0.000 0.498 240 S N -0.024 115.678 115.700 0.004 0.000 2.453 240 S HA 0.109 4.661 4.470 0.137 0.000 0.231 240 S C 0.802 175.398 174.600 -0.008 0.000 1.005 240 S CA 1.224 59.422 58.200 -0.003 0.000 0.949 240 S CB -0.663 62.531 63.200 -0.010 0.000 0.774 240 S HN 1.441 nan 8.310 nan 0.000 0.510 241 V N -1.508 118.403 119.914 -0.005 0.000 3.232 241 V HA 0.564 4.767 4.120 0.137 0.000 0.303 241 V C -1.579 174.519 176.094 0.006 0.000 1.311 241 V CA -1.709 60.588 62.300 -0.005 0.000 1.061 241 V CB 1.152 32.963 31.823 -0.021 0.000 1.085 241 V HN -0.128 nan 8.190 nan 0.000 0.447 242 N N 2.245 120.948 118.700 0.004 0.000 2.447 242 N HA 0.406 5.228 4.740 0.137 0.000 0.263 242 N C 0.649 176.159 175.510 0.001 0.000 1.226 242 N CA 0.559 53.607 53.050 -0.002 0.000 0.906 242 N CB 0.258 38.736 38.487 -0.015 0.000 1.060 242 N HN 0.878 nan 8.380 nan 0.000 0.468 243 R N 0.190 120.695 120.500 0.008 0.000 2.478 243 R HA 0.373 4.795 4.340 0.137 0.000 0.377 243 R C -0.727 175.625 176.300 0.086 0.000 0.853 243 R CA -0.461 55.671 56.100 0.053 0.000 1.113 243 R CB -0.039 30.339 30.300 0.130 0.000 1.725 243 R HN 0.312 nan 8.270 nan 0.000 0.524 244 A N 2.321 125.151 122.820 0.018 0.000 2.391 244 A HA 0.328 4.730 4.320 0.137 0.000 0.316 244 A C -0.691 176.912 177.584 0.031 0.000 1.381 244 A CA -0.479 51.605 52.037 0.079 0.000 0.998 244 A CB -0.216 18.820 19.000 0.060 0.000 1.147 244 A HN 0.379 nan 8.150 nan 0.000 0.545 245 H N 2.953 122.065 119.070 0.069 0.000 2.610 245 H HA 0.505 5.142 4.556 0.136 0.000 0.336 245 H C 0.410 175.775 175.328 0.060 0.000 1.087 245 H CA 0.108 56.195 56.048 0.065 0.000 1.405 245 H CB 0.965 30.774 29.762 0.077 0.000 1.460 245 H HN 0.850 nan 8.280 nan 0.000 0.538 246 R N 1.571 122.145 120.500 0.123 0.000 2.747 246 R HA 0.386 4.808 4.340 0.137 0.000 0.272 246 R C -3.595 172.711 176.300 0.009 0.000 1.032 246 R CA -2.166 53.978 56.100 0.073 0.000 0.896 246 R CB 0.490 30.816 30.300 0.044 0.000 1.253 246 R HN 0.251 nan 8.270 nan 0.000 0.461 247 P HA 0.050 nan 4.420 nan 0.000 0.270 247 P C -0.408 176.838 177.300 -0.090 0.000 1.223 247 P CA 0.079 63.082 63.100 -0.161 0.000 0.785 247 P CB 0.238 31.727 31.700 -0.352 0.000 0.923 248 T N 1.814 116.319 114.554 -0.082 0.000 2.867 248 T HA 0.209 4.642 4.350 0.137 0.000 0.290 248 T C 1.489 176.159 174.700 -0.050 0.000 1.025 248 T CA 1.773 63.842 62.100 -0.051 0.000 1.146 248 T CB -0.823 68.019 68.868 -0.043 0.000 1.024 248 T HN 0.858 nan 8.240 nan 0.000 0.519 249 G N 2.360 111.138 108.800 -0.037 0.000 2.179 249 G HA2 -0.028 4.014 3.960 0.137 0.000 0.260 249 G HA3 -0.028 4.014 3.960 0.137 0.000 0.260 249 G C 0.868 175.743 174.900 -0.041 0.000 0.977 249 G CA 0.280 45.358 45.100 -0.036 0.000 0.641 249 G HN 2.084 nan 8.290 nan 0.000 0.533 250 G N -1.110 107.664 108.800 -0.042 0.000 2.207 250 G HA2 0.315 4.357 3.960 0.137 0.000 0.216 250 G HA3 0.315 4.357 3.960 0.137 0.000 0.216 250 G C 0.655 175.527 174.900 -0.046 0.000 1.053 250 G CA 0.908 45.984 45.100 -0.039 0.000 0.764 250 G HN 2.217 nan 8.290 nan 0.000 0.495 251 A N -0.286 122.502 122.820 -0.053 0.000 2.280 251 A HA 0.819 5.221 4.320 0.137 0.000 0.268 251 A C 1.320 178.886 177.584 -0.029 0.000 1.111 251 A CA 0.494 52.499 52.037 -0.054 0.000 0.814 251 A CB 0.283 19.244 19.000 -0.064 0.000 1.093 251 A HN 1.888 nan 8.150 nan 0.000 0.498 252 G N -0.937 107.854 108.800 -0.014 0.000 2.343 252 G HA2 0.351 4.394 3.960 0.137 0.000 0.254 252 G HA3 0.351 4.394 3.960 0.137 0.000 0.254 252 G C 0.754 175.693 174.900 0.065 0.000 1.277 252 G CA 0.267 45.382 45.100 0.025 0.000 0.909 252 G HN 1.058 nan 8.290 nan 0.000 0.502 253 V N 3.532 123.497 119.914 0.085 0.000 2.515 253 V HA -0.049 4.154 4.120 0.137 0.000 0.250 253 V C 2.515 178.702 176.094 0.155 0.000 1.058 253 V CA 2.901 65.278 62.300 0.129 0.000 1.064 253 V CB -0.656 31.242 31.823 0.126 0.000 0.675 253 V HN 0.775 nan 8.190 nan 0.000 0.461 254 G N -0.573 108.303 108.800 0.126 0.000 2.464 254 G HA2 -0.200 3.842 3.960 0.137 0.000 0.214 254 G HA3 -0.200 3.842 3.960 0.137 0.000 0.214 254 G C 1.797 176.761 174.900 0.107 0.000 1.218 254 G CA 0.937 46.106 45.100 0.115 0.000 0.794 254 G HN 0.696 nan 8.290 nan 0.000 0.542 255 A N -0.188 122.705 122.820 0.121 0.000 1.940 255 A HA -0.153 4.250 4.320 0.137 0.000 0.219 255 A C 2.117 179.763 177.584 0.103 0.000 1.176 255 A CA 2.016 54.124 52.037 0.118 0.000 0.631 255 A CB -0.860 18.237 19.000 0.162 0.000 0.814 255 A HN 0.612 nan 8.150 nan 0.000 0.446 256 H N -0.568 118.524 119.070 0.036 0.000 2.299 256 H HA -0.089 4.549 4.556 0.136 0.000 0.302 256 H C 2.097 177.427 175.328 0.004 0.000 1.078 256 H CA 2.013 58.073 56.048 0.020 0.000 1.323 256 H CB -0.009 29.767 29.762 0.025 0.000 1.381 256 H HN 0.233 nan 8.280 nan 0.000 0.498 257 V N 0.731 120.617 119.914 -0.047 0.000 2.343 257 V HA -0.221 3.982 4.120 0.137 0.000 0.247 257 V C 2.853 178.864 176.094 -0.137 0.000 1.051 257 V CA 1.441 63.673 62.300 -0.114 0.000 1.036 257 V CB -0.380 31.462 31.823 0.032 0.000 0.654 257 V HN 0.274 nan 8.190 nan 0.000 0.451 258 V N -0.325 119.542 119.914 -0.077 0.000 2.515 258 V HA -0.263 3.940 4.120 0.137 0.000 0.250 258 V C 2.369 178.339 176.094 -0.207 0.000 1.058 258 V CA 2.045 64.270 62.300 -0.124 0.000 1.064 258 V CB -0.565 31.232 31.823 -0.043 0.000 0.675 258 V HN 0.603 nan 8.190 nan 0.000 0.461 259 Q N 0.118 119.826 119.800 -0.155 0.000 2.123 259 Q HA -0.118 4.304 4.340 0.137 0.000 0.199 259 Q C 2.028 177.940 176.000 -0.147 0.000 0.966 259 Q CA 1.890 57.622 55.803 -0.118 0.000 0.845 259 Q CB -0.333 28.364 28.738 -0.067 0.000 0.907 259 Q HN 0.428 nan 8.270 nan 0.000 0.439 260 V N 0.431 120.193 119.914 -0.254 0.000 2.307 260 V HA -0.239 3.963 4.120 0.137 0.000 0.245 260 V C 2.264 178.200 176.094 -0.264 0.000 1.045 260 V CA 1.706 63.847 62.300 -0.264 0.000 1.024 260 V CB -0.555 31.061 31.823 -0.346 0.000 0.651 260 V HN 0.375 nan 8.190 nan 0.000 0.449 261 L N -1.237 119.800 121.223 -0.310 0.000 2.046 261 L HA -0.212 4.210 4.340 0.137 0.000 0.208 261 L C 2.491 179.049 176.870 -0.520 0.000 1.077 261 L CA 2.040 56.657 54.840 -0.371 0.000 0.747 261 L CB -0.750 41.102 42.059 -0.345 0.000 0.896 261 L HN 0.425 nan 8.230 nan 0.000 0.432 262 Y N 1.126 120.936 120.300 -0.817 0.000 2.145 262 Y HA -0.291 4.342 4.550 0.138 0.000 0.286 262 Y C 2.297 178.049 175.900 -0.246 0.000 1.145 262 Y CA 1.779 59.495 58.100 -0.641 0.000 1.148 262 Y CB -0.281 37.886 38.460 -0.488 0.000 0.981 262 Y HN 0.193 nan 8.280 nan 0.000 0.507 263 D N 0.029 120.298 120.400 -0.219 0.000 2.123 263 D HA -0.218 4.505 4.640 0.137 0.000 0.196 263 D C 1.814 177.972 176.300 -0.237 0.000 0.992 263 D CA 1.458 55.323 54.000 -0.225 0.000 0.833 263 D CB -0.457 40.286 40.800 -0.094 0.000 0.954 263 D HN 0.509 nan 8.370 nan 0.000 0.455 264 N N 0.348 118.918 118.700 -0.217 0.000 2.188 264 N HA -0.097 4.725 4.740 0.137 0.000 0.184 264 N C 1.765 177.194 175.510 -0.135 0.000 1.018 264 N CA 1.012 53.957 53.050 -0.175 0.000 0.858 264 N CB 0.065 38.430 38.487 -0.203 0.000 0.989 264 N HN 0.091 nan 8.380 nan 0.000 0.426 265 A N 0.989 123.734 122.820 -0.124 0.000 1.902 265 A HA -0.068 4.335 4.320 0.137 0.000 0.217 265 A C 2.518 180.043 177.584 -0.098 0.000 1.181 265 A CA 1.066 53.089 52.037 -0.023 0.000 0.623 265 A CB -0.758 18.347 19.000 0.174 0.000 0.818 265 A HN 0.086 nan 8.150 nan 0.000 0.443 266 V N 0.485 120.248 119.914 -0.252 0.000 2.343 266 V HA -0.276 3.926 4.120 0.137 0.000 0.247 266 V C 2.566 178.577 176.094 -0.139 0.000 1.051 266 V CA 2.392 64.543 62.300 -0.248 0.000 1.036 266 V CB -0.616 30.945 31.823 -0.438 0.000 0.654 266 V HN 0.722 nan 8.190 nan 0.000 0.451 267 K N 0.258 120.580 120.400 -0.130 0.000 2.148 267 K HA -0.145 4.257 4.320 0.137 0.000 0.204 267 K C 2.028 178.596 176.600 -0.053 0.000 1.050 267 K CA 1.318 57.556 56.287 -0.081 0.000 0.942 267 K CB -0.044 32.406 32.500 -0.083 0.000 0.724 267 K HN 0.380 nan 8.250 nan 0.000 0.446 268 R N 0.324 120.797 120.500 -0.044 0.000 2.317 268 R HA 0.117 4.540 4.340 0.137 0.000 0.208 268 R C -0.321 175.974 176.300 -0.008 0.000 0.914 268 R CA 0.422 56.512 56.100 -0.016 0.000 1.060 268 R CB -0.124 30.177 30.300 0.001 0.000 1.015 268 R HN 0.359 nan 8.270 nan 0.000 0.498 269 N N 0.486 119.175 118.700 -0.019 0.000 2.754 269 N HA -0.180 4.643 4.740 0.137 0.000 0.248 269 N C -0.810 174.705 175.510 0.009 0.000 1.093 269 N CA 0.263 53.308 53.050 -0.008 0.000 0.699 269 N CB -1.197 37.289 38.487 -0.002 0.000 1.016 269 N HN 0.254 nan 8.380 nan 0.000 0.552 270 I N 0.500 121.079 120.570 0.015 0.000 2.648 270 I HA -0.036 4.217 4.170 0.137 0.000 0.284 270 I C 0.881 177.023 176.117 0.041 0.000 1.153 270 I CA 0.086 61.408 61.300 0.037 0.000 1.426 270 I CB 0.331 38.365 38.000 0.058 0.000 1.381 270 I HN 0.151 nan 8.210 nan 0.000 0.571 271 D N 7.345 127.771 120.400 0.043 0.000 2.348 271 D HA 0.113 4.836 4.640 0.137 0.000 0.259 271 D C -0.896 175.436 176.300 0.054 0.000 1.296 271 D CA -0.185 53.846 54.000 0.051 0.000 0.931 271 D CB 0.421 41.254 40.800 0.053 0.000 1.067 271 D HN 0.161 nan 8.370 nan 0.000 0.503 272 L N 4.813 126.074 121.223 0.065 0.000 2.305 272 L HA 0.473 4.895 4.340 0.137 0.000 0.284 272 L C -0.743 176.174 176.870 0.077 0.000 1.013 272 L CA -0.453 54.425 54.840 0.063 0.000 0.819 272 L CB 1.139 43.261 42.059 0.105 0.000 1.227 272 L HN 0.211 nan 8.230 nan 0.000 0.417 273 R N 6.283 126.823 120.500 0.065 0.000 2.409 273 R HA 0.572 4.994 4.340 0.137 0.000 0.313 273 R C -0.811 175.535 176.300 0.077 0.000 0.953 273 R CA -0.899 55.253 56.100 0.087 0.000 0.849 273 R CB 1.592 31.957 30.300 0.109 0.000 1.171 273 R HN 0.525 nan 8.270 nan 0.000 0.458 274 M N 1.548 121.204 119.600 0.094 0.000 2.267 274 M HA 0.187 4.750 4.480 0.137 0.000 0.303 274 M C 0.682 177.047 176.300 0.108 0.000 1.164 274 M CA -0.401 54.953 55.300 0.090 0.000 1.060 274 M CB 0.203 32.862 32.600 0.098 0.000 1.455 274 M HN 0.584 nan 8.290 nan 0.000 0.483 275 N N 0.039 118.795 118.700 0.093 0.000 2.716 275 N HA -0.143 4.679 4.740 0.137 0.000 0.250 275 N C -0.966 174.559 175.510 0.026 0.000 1.033 275 N CA 0.734 53.825 53.050 0.068 0.000 0.727 275 N CB -1.477 37.092 38.487 0.137 0.000 0.950 275 N HN 0.661 nan 8.380 nan 0.000 0.541 276 T N 0.639 115.205 114.554 0.020 0.000 2.906 276 T HA 0.307 4.739 4.350 0.137 0.000 0.302 276 T C 0.238 174.916 174.700 -0.035 0.000 1.002 276 T CA -0.596 61.499 62.100 -0.008 0.000 0.988 276 T CB 2.095 70.983 68.868 0.034 0.000 0.972 276 T HN 0.170 nan 8.240 nan 0.000 0.447 277 R N 1.899 122.358 120.500 -0.068 0.000 2.346 277 R HA 0.625 5.048 4.340 0.137 0.000 0.311 277 R C 0.471 176.736 176.300 -0.058 0.000 0.983 277 R CA -0.497 55.571 56.100 -0.053 0.000 0.880 277 R CB 0.868 31.134 30.300 -0.057 0.000 1.100 277 R HN 0.756 nan 8.270 nan 0.000 0.453 278 G N 4.025 112.806 108.800 -0.032 0.000 2.380 278 G HA2 0.225 4.268 3.960 0.137 0.000 0.262 278 G HA3 0.225 4.268 3.960 0.137 0.000 0.262 278 G C 0.522 175.418 174.900 -0.006 0.000 1.243 278 G CA -0.473 44.614 45.100 -0.022 0.000 0.865 278 G HN 0.546 nan 8.290 nan 0.000 0.513 279 I N 0.529 121.105 120.570 0.009 0.000 3.565 279 I HA 0.250 4.503 4.170 0.137 0.000 0.287 279 I C 0.770 176.897 176.117 0.017 0.000 1.193 279 I CA 0.757 62.075 61.300 0.030 0.000 1.402 279 I CB -0.013 38.043 38.000 0.094 0.000 1.284 279 I HN 0.529 nan 8.210 nan 0.000 0.454 280 E N 1.228 121.435 120.200 0.012 0.000 2.313 280 E HA 0.326 4.759 4.350 0.137 0.000 0.280 280 E C -1.409 175.190 176.600 -0.002 0.000 0.898 280 E CA -0.208 56.189 56.400 -0.006 0.000 0.803 280 E CB 2.639 32.325 29.700 -0.024 0.000 1.286 280 E HN -0.186 nan 8.360 nan 0.000 0.401 281 V N 4.754 124.666 119.914 -0.004 0.000 2.572 281 V HA 0.088 4.290 4.120 0.137 0.000 0.291 281 V C 0.030 176.116 176.094 -0.013 0.000 1.039 281 V CA -0.083 62.221 62.300 0.006 0.000 1.055 281 V CB 0.575 32.399 31.823 0.002 0.000 0.969 281 V HN 0.559 nan 8.190 nan 0.000 0.482 282 L N 6.302 127.524 121.223 -0.002 0.000 2.309 282 L HA 0.573 4.995 4.340 0.137 0.000 0.282 282 L C 0.145 177.004 176.870 -0.018 0.000 1.036 282 L CA -0.255 54.558 54.840 -0.045 0.000 0.806 282 L CB 1.356 43.359 42.059 -0.093 0.000 1.220 282 L HN 0.610 nan 8.230 nan 0.000 0.429 283 K N 1.069 121.446 120.400 -0.038 0.000 2.318 283 K HA 0.418 4.820 4.320 0.137 0.000 0.249 283 K C -0.788 175.800 176.600 -0.021 0.000 0.942 283 K CA -0.898 55.381 56.287 -0.014 0.000 0.808 283 K CB 2.136 34.626 32.500 -0.016 0.000 1.189 283 K HN 0.628 nan 8.250 nan 0.000 0.428 284 D N -0.425 119.977 120.400 0.003 0.000 2.425 284 D HA -0.056 4.667 4.640 0.137 0.000 0.274 284 D C 0.530 176.827 176.300 -0.005 0.000 1.242 284 D CA -0.262 53.739 54.000 0.002 0.000 1.060 284 D CB 0.155 40.970 40.800 0.026 0.000 1.112 284 D HN 0.619 nan 8.370 nan 0.000 0.561 285 D N -1.947 118.451 120.400 -0.002 0.000 2.350 285 D HA -0.115 4.607 4.640 0.137 0.000 0.216 285 D C 0.822 177.123 176.300 0.000 0.000 0.968 285 D CA 0.757 54.755 54.000 -0.005 0.000 0.894 285 D CB -0.134 40.664 40.800 -0.004 0.000 0.909 285 D HN 0.285 nan 8.370 nan 0.000 0.520 286 K N -0.453 119.952 120.400 0.008 0.000 2.414 286 K HA 0.289 4.691 4.320 0.137 0.000 0.204 286 K C 0.925 177.532 176.600 0.011 0.000 1.026 286 K CA 0.286 56.579 56.287 0.010 0.000 1.108 286 K CB 1.118 33.628 32.500 0.018 0.000 0.855 286 K HN 0.245 nan 8.250 nan 0.000 0.517 287 G N 2.613 111.417 108.800 0.007 0.000 2.136 287 G HA2 -0.280 3.762 3.960 0.137 0.000 0.242 287 G HA3 -0.280 3.762 3.960 0.137 0.000 0.242 287 G C 0.244 175.153 174.900 0.014 0.000 0.989 287 G CA 0.756 45.857 45.100 0.002 0.000 0.682 287 G HN 0.421 nan 8.290 nan 0.000 0.522 288 T N -2.435 112.141 114.554 0.036 0.000 2.929 288 T HA 0.720 5.153 4.350 0.137 0.000 0.284 288 T C 0.715 175.457 174.700 0.070 0.000 1.014 288 T CA -0.045 62.096 62.100 0.067 0.000 1.051 288 T CB 2.231 71.174 68.868 0.125 0.000 1.028 288 T HN 1.736 nan 8.240 nan 0.000 0.485 289 V N 2.529 122.491 119.914 0.080 0.000 2.763 289 V HA 0.360 4.563 4.120 0.137 0.000 0.306 289 V C 0.776 176.943 176.094 0.123 0.000 1.059 289 V CA 0.338 62.687 62.300 0.083 0.000 1.138 289 V CB 0.301 32.164 31.823 0.067 0.000 0.940 289 V HN 1.163 nan 8.190 nan 0.000 0.489 290 K N 3.943 124.409 120.400 0.111 0.000 2.477 290 K HA 0.677 5.079 4.320 0.137 0.000 0.208 290 K C 0.366 177.102 176.600 0.226 0.000 1.117 290 K CA 0.209 56.588 56.287 0.153 0.000 1.039 290 K CB 0.845 33.421 32.500 0.127 0.000 0.937 290 K HN 1.382 nan 8.250 nan 0.000 0.570 291 G N 1.115 110.034 108.800 0.198 0.000 2.343 291 G HA2 0.264 4.306 3.960 0.137 0.000 0.289 291 G HA3 0.264 4.306 3.960 0.137 0.000 0.289 291 G C -2.249 172.770 174.900 0.200 0.000 1.295 291 G CA -0.721 44.546 45.100 0.278 0.000 0.869 291 G HN 0.138 nan 8.290 nan 0.000 0.522 292 I N -0.711 120.002 120.570 0.237 0.000 2.752 292 I HA 0.642 4.894 4.170 0.137 0.000 0.295 292 I C -1.358 174.863 176.117 0.174 0.000 1.219 292 I CA -1.078 60.308 61.300 0.143 0.000 1.030 292 I CB 1.845 39.900 38.000 0.091 0.000 1.259 292 I HN 0.534 nan 8.210 nan 0.000 0.423 293 L N 7.443 128.728 121.223 0.102 0.000 2.305 293 L HA 0.586 5.009 4.340 0.137 0.000 0.281 293 L C -0.277 176.604 176.870 0.018 0.000 1.085 293 L CA -0.161 54.737 54.840 0.097 0.000 0.813 293 L CB 1.567 43.661 42.059 0.059 0.000 1.157 293 L HN 0.433 nan 8.230 nan 0.000 0.436 294 V N 0.574 120.430 119.914 -0.098 0.000 3.074 294 V HA 0.647 4.849 4.120 0.137 0.000 0.314 294 V C -0.760 175.210 176.094 -0.207 0.000 1.117 294 V CA -1.038 61.139 62.300 -0.206 0.000 1.014 294 V CB 1.985 33.566 31.823 -0.404 0.000 1.057 294 V HN 0.689 nan 8.190 nan 0.000 0.438 295 K N 1.720 121.982 120.400 -0.229 0.000 2.449 295 K HA 0.646 5.049 4.320 0.137 0.000 0.257 295 K C 0.019 176.466 176.600 -0.256 0.000 0.989 295 K CA -0.238 55.818 56.287 -0.385 0.000 0.916 295 K CB 1.156 33.345 32.500 -0.517 0.000 1.136 295 K HN 1.239 nan 8.250 nan 0.000 0.439 296 G N 3.695 112.394 108.800 -0.168 0.000 2.339 296 G HA2 0.086 4.128 3.960 0.137 0.000 0.287 296 G HA3 0.086 4.128 3.960 0.137 0.000 0.287 296 G C 0.761 175.587 174.900 -0.122 0.000 1.163 296 G CA -0.543 44.538 45.100 -0.032 0.000 0.872 296 G HN 0.892 nan 8.290 nan 0.000 0.464 297 M N 2.889 122.373 119.600 -0.193 0.000 2.106 297 M HA -0.168 4.394 4.480 0.137 0.000 0.259 297 M C 1.260 177.260 176.300 -0.500 0.000 1.068 297 M CA 1.877 56.930 55.300 -0.411 0.000 1.100 297 M CB -0.086 32.136 32.600 -0.630 0.000 1.351 297 M HN 0.706 nan 8.290 nan 0.000 0.404 298 Y N -1.555 118.755 120.300 0.016 0.000 2.524 298 Y HA 0.156 4.788 4.550 0.137 0.000 0.270 298 Y C 1.780 177.695 175.900 0.026 0.000 1.094 298 Y CA 0.278 58.395 58.100 0.029 0.000 1.276 298 Y CB 0.308 38.797 38.460 0.048 0.000 1.130 298 Y HN 0.056 nan 8.280 nan 0.000 0.536 299 K N 0.040 120.521 120.400 0.134 0.000 2.358 299 K HA 0.355 4.757 4.320 0.137 0.000 0.200 299 K C 0.464 177.116 176.600 0.086 0.000 1.030 299 K CA 0.496 56.843 56.287 0.099 0.000 1.097 299 K CB 0.743 33.284 32.500 0.069 0.000 0.862 299 K HN 0.302 nan 8.250 nan 0.000 0.534 300 G N -0.098 108.722 108.800 0.033 0.000 2.698 300 G HA2 -0.280 3.763 3.960 0.137 0.000 0.225 300 G HA3 -0.280 3.763 3.960 0.137 0.000 0.225 300 G C -1.092 173.836 174.900 0.046 0.000 1.345 300 G CA -0.827 44.277 45.100 0.006 0.000 0.871 300 G HN 0.086 nan 8.290 nan 0.000 0.540 301 Y N 0.794 121.151 120.300 0.096 0.000 2.335 301 Y HA 0.555 5.187 4.550 0.137 0.000 0.331 301 Y C 0.977 176.995 175.900 0.197 0.000 1.094 301 Y CA 1.002 59.146 58.100 0.073 0.000 1.253 301 Y CB 0.877 39.367 38.460 0.051 0.000 1.203 301 Y HN 0.782 nan 8.280 nan 0.000 0.508 302 Y N 1.059 121.495 120.300 0.226 0.000 2.689 302 Y HA 0.636 5.268 4.550 0.138 0.000 0.333 302 Y C -1.667 174.414 175.900 0.301 0.000 1.190 302 Y CA -2.373 55.852 58.100 0.208 0.000 1.063 302 Y CB 1.103 39.582 38.460 0.031 0.000 1.294 302 Y HN 0.559 nan 8.280 nan 0.000 0.466 303 W N 0.992 122.447 121.300 0.258 0.000 2.864 303 W HA 0.811 5.552 4.660 0.137 0.000 0.343 303 W C -2.408 174.268 176.519 0.262 0.000 1.109 303 W CA -1.627 55.802 57.345 0.139 0.000 1.192 303 W CB 1.006 30.520 29.460 0.090 0.000 1.426 303 W HN 0.524 nan 8.180 nan 0.000 0.529 304 V N 3.390 123.473 119.914 0.283 0.000 2.417 304 V HA 0.247 4.449 4.120 0.137 0.000 0.291 304 V C 0.242 176.444 176.094 0.180 0.000 1.024 304 V CA -0.971 61.403 62.300 0.124 0.000 0.861 304 V CB 1.349 33.275 31.823 0.170 0.000 0.985 304 V HN 0.531 nan 8.190 nan 0.000 0.436 305 K N 3.599 123.964 120.400 -0.058 0.000 2.297 305 K HA 0.716 5.118 4.320 0.137 0.000 0.286 305 K C -0.365 176.312 176.600 0.128 0.000 1.053 305 K CA 0.026 56.387 56.287 0.123 0.000 0.940 305 K CB 0.947 33.421 32.500 -0.044 0.000 1.019 305 K HN 0.921 nan 8.250 nan 0.000 0.475 306 A N 3.418 126.345 122.820 0.178 0.000 2.601 306 A HA 0.243 4.645 4.320 0.137 0.000 0.291 306 A C -0.586 177.099 177.584 0.167 0.000 1.075 306 A CA -0.756 51.367 52.037 0.144 0.000 0.671 306 A CB 1.149 20.229 19.000 0.133 0.000 1.277 306 A HN 0.787 nan 8.150 nan 0.000 0.417 307 D N 0.204 120.706 120.400 0.170 0.000 2.249 307 D HA 0.318 5.040 4.640 0.137 0.000 0.205 307 D C 0.776 177.270 176.300 0.323 0.000 0.962 307 D CA 1.901 56.044 54.000 0.237 0.000 0.860 307 D CB 0.403 41.335 40.800 0.220 0.000 0.955 307 D HN 0.840 nan 8.370 nan 0.000 0.505 308 A N 0.133 123.101 122.820 0.246 0.000 2.475 308 A HA 0.593 4.995 4.320 0.137 0.000 0.301 308 A C -1.090 176.595 177.584 0.168 0.000 1.059 308 A CA -0.532 51.642 52.037 0.227 0.000 0.710 308 A CB 2.123 21.279 19.000 0.260 0.000 1.288 308 A HN -0.101 nan 8.150 nan 0.000 0.408 309 V N 2.590 122.601 119.914 0.163 0.000 2.531 309 V HA 0.453 4.655 4.120 0.137 0.000 0.301 309 V C -0.673 175.513 176.094 0.153 0.000 1.034 309 V CA -0.207 62.167 62.300 0.124 0.000 0.865 309 V CB 1.630 33.506 31.823 0.088 0.000 0.995 309 V HN 0.732 nan 8.190 nan 0.000 0.424 310 I N 5.643 126.284 120.570 0.117 0.000 2.354 310 I HA 0.322 4.574 4.170 0.137 0.000 0.286 310 I C -0.966 175.198 176.117 0.078 0.000 1.007 310 I CA -0.734 60.641 61.300 0.125 0.000 1.167 310 I CB 1.608 39.652 38.000 0.073 0.000 1.320 310 I HN 0.294 nan 8.210 nan 0.000 0.458 311 L N 6.189 127.457 121.223 0.074 0.000 2.313 311 L HA 0.373 4.795 4.340 0.137 0.000 0.282 311 L C 0.711 177.608 176.870 0.045 0.000 1.092 311 L CA 0.112 54.979 54.840 0.044 0.000 0.831 311 L CB 0.916 42.993 42.059 0.030 0.000 1.159 311 L HN 0.708 nan 8.230 nan 0.000 0.442 312 A N 1.688 124.529 122.820 0.035 0.000 2.959 312 A HA 0.326 4.729 4.320 0.137 0.000 0.280 312 A C 0.957 178.559 177.584 0.029 0.000 0.953 312 A CA 0.095 52.156 52.037 0.040 0.000 1.047 312 A CB -0.333 18.696 19.000 0.048 0.000 1.147 312 A HN 0.703 nan 8.150 nan 0.000 0.489 313 T N -2.941 111.627 114.554 0.024 0.000 3.129 313 T HA 0.457 4.890 4.350 0.137 0.000 0.251 313 T C 1.186 175.899 174.700 0.022 0.000 1.117 313 T CA 0.798 62.911 62.100 0.021 0.000 1.034 313 T CB -0.221 68.659 68.868 0.020 0.000 0.968 313 T HN 2.027 nan 8.240 nan 0.000 0.526 314 G N 0.044 108.854 108.800 0.017 0.000 2.725 314 G HA2 0.237 4.280 3.960 0.137 0.000 0.220 314 G HA3 0.237 4.280 3.960 0.137 0.000 0.220 314 G C 0.096 174.987 174.900 -0.016 0.000 1.357 314 G CA -0.546 44.550 45.100 -0.006 0.000 0.866 314 G HN 0.843 nan 8.290 nan 0.000 0.548 315 G N -1.748 107.007 108.800 -0.076 0.000 2.641 315 G HA2 0.769 4.811 3.960 0.137 0.000 0.239 315 G HA3 0.769 4.811 3.960 0.137 0.000 0.239 315 G C 0.301 175.235 174.900 0.057 0.000 1.402 315 G CA 0.356 45.404 45.100 -0.086 0.000 1.046 315 G HN 1.811 nan 8.290 nan 0.000 0.565 316 F N -2.368 117.535 119.950 -0.078 0.000 2.815 316 F HA 0.637 5.255 4.527 0.151 0.000 0.335 316 F C 1.381 177.163 175.800 -0.031 0.000 1.179 316 F CA -0.245 57.730 58.000 -0.042 0.000 1.204 316 F CB 0.230 39.209 39.000 -0.036 0.000 1.050 316 F HN 0.370 nan 8.300 nan 0.000 0.510 317 A N 0.600 123.269 122.820 -0.250 0.000 2.168 317 A HA -0.054 4.348 4.320 0.137 0.000 0.215 317 A C 2.308 179.877 177.584 -0.026 0.000 1.152 317 A CA 0.907 52.829 52.037 -0.191 0.000 0.716 317 A CB -0.317 18.575 19.000 -0.181 0.000 0.794 317 A HN 0.341 nan 8.150 nan 0.000 0.465 318 K N 0.418 120.830 120.400 0.021 0.000 2.296 318 K HA -0.075 4.328 4.320 0.137 0.000 0.200 318 K C 0.137 176.786 176.600 0.082 0.000 1.048 318 K CA 0.260 56.579 56.287 0.054 0.000 0.966 318 K CB -0.187 32.347 32.500 0.058 0.000 0.754 318 K HN 0.412 nan 8.250 nan 0.000 0.466 319 N N 2.392 121.164 118.700 0.120 0.000 2.605 319 N HA -0.040 4.782 4.740 0.137 0.000 0.258 319 N C 0.465 176.054 175.510 0.132 0.000 1.156 319 N CA 0.139 53.267 53.050 0.130 0.000 1.008 319 N CB -0.308 38.271 38.487 0.154 0.000 1.354 319 N HN 0.179 nan 8.380 nan 0.000 0.509 320 N N 1.962 120.719 118.700 0.095 0.000 2.309 320 N HA -0.173 4.649 4.740 0.137 0.000 0.182 320 N C 1.156 176.713 175.510 0.078 0.000 1.018 320 N CA 0.736 53.838 53.050 0.087 0.000 0.876 320 N CB 0.269 38.805 38.487 0.082 0.000 0.972 320 N HN 0.679 nan 8.380 nan 0.000 0.434 321 E N 0.899 121.138 120.200 0.065 0.000 2.051 321 E HA -0.196 4.236 4.350 0.137 0.000 0.192 321 E C 2.199 178.824 176.600 0.041 0.000 0.991 321 E CA 0.755 57.181 56.400 0.044 0.000 0.799 321 E CB -0.021 29.696 29.700 0.028 0.000 0.748 321 E HN 0.241 nan 8.360 nan 0.000 0.449 322 R N 0.028 120.559 120.500 0.052 0.000 2.066 322 R HA -0.103 4.320 4.340 0.137 0.000 0.232 322 R C 2.382 178.759 176.300 0.129 0.000 1.131 322 R CA 1.287 57.405 56.100 0.031 0.000 0.955 322 R CB -0.165 30.102 30.300 -0.054 0.000 0.851 322 R HN 0.115 nan 8.270 nan 0.000 0.432 323 V N 1.031 121.077 119.914 0.220 0.000 2.255 323 V HA -0.290 3.913 4.120 0.137 0.000 0.247 323 V C 2.424 178.573 176.094 0.091 0.000 1.051 323 V CA 2.107 64.527 62.300 0.200 0.000 1.018 323 V CB -0.765 31.124 31.823 0.111 0.000 0.641 323 V HN 0.552 nan 8.190 nan 0.000 0.445 324 A N -0.715 122.141 122.820 0.059 0.000 2.019 324 A HA -0.244 4.158 4.320 0.137 0.000 0.219 324 A C 2.255 179.851 177.584 0.020 0.000 1.164 324 A CA 1.931 53.987 52.037 0.031 0.000 0.644 324 A CB -0.425 18.595 19.000 0.035 0.000 0.805 324 A HN 0.591 nan 8.150 nan 0.000 0.449 325 K N -0.657 119.755 120.400 0.020 0.000 2.057 325 K HA 0.016 4.418 4.320 0.137 0.000 0.206 325 K C 1.708 178.307 176.600 -0.002 0.000 1.050 325 K CA 1.317 57.605 56.287 0.002 0.000 0.935 325 K CB -0.266 32.226 32.500 -0.014 0.000 0.715 325 K HN 0.452 nan 8.250 nan 0.000 0.439 326 L N 0.063 121.295 121.223 0.016 0.000 2.209 326 L HA -0.019 4.404 4.340 0.137 0.000 0.207 326 L C 0.493 177.358 176.870 -0.008 0.000 1.094 326 L CA 0.534 55.378 54.840 0.007 0.000 0.790 326 L CB 0.301 42.395 42.059 0.058 0.000 0.932 326 L HN 0.095 nan 8.230 nan 0.000 0.447 327 D N -1.433 118.966 120.400 -0.001 0.000 2.364 327 D HA 0.178 4.901 4.640 0.137 0.000 0.251 327 D C -2.046 174.237 176.300 -0.028 0.000 1.282 327 D CA -1.669 52.316 54.000 -0.024 0.000 0.927 327 D CB 1.422 42.199 40.800 -0.038 0.000 1.267 327 D HN -0.210 nan 8.370 nan 0.000 0.531 328 P HA -0.145 nan 4.420 nan 0.000 0.218 328 P C 1.419 178.712 177.300 -0.013 0.000 1.148 328 P CA 1.019 64.115 63.100 -0.007 0.000 0.822 328 P CB 0.186 31.886 31.700 -0.001 0.000 0.784 329 S N -1.250 114.429 115.700 -0.035 0.000 2.500 329 S HA -0.074 4.478 4.470 0.137 0.000 0.239 329 S C 1.526 176.033 174.600 -0.155 0.000 0.989 329 S CA 0.867 59.038 58.200 -0.048 0.000 0.951 329 S CB -1.306 61.864 63.200 -0.050 0.000 0.759 329 S HN 0.139 nan 8.310 nan 0.000 0.523 330 L N 0.245 121.339 121.223 -0.214 0.000 2.640 330 L HA 0.326 4.749 4.340 0.137 0.000 0.230 330 L C 0.996 177.813 176.870 -0.088 0.000 1.123 330 L CA -0.272 54.303 54.840 -0.442 0.000 0.900 330 L CB -0.071 41.766 42.059 -0.371 0.000 1.146 330 L HN 0.202 nan 8.230 nan 0.000 0.484 331 K N 0.878 121.300 120.400 0.037 0.000 2.489 331 K HA 0.126 4.529 4.320 0.137 0.000 0.278 331 K C 1.217 177.949 176.600 0.219 0.000 1.000 331 K CA 1.070 57.423 56.287 0.110 0.000 1.012 331 K CB 0.366 32.911 32.500 0.074 0.000 0.903 331 K HN 0.214 nan 8.250 nan 0.000 0.485 332 G N 3.224 112.133 108.800 0.182 0.000 2.205 332 G HA2 -0.270 3.772 3.960 0.137 0.000 0.261 332 G HA3 -0.270 3.772 3.960 0.137 0.000 0.261 332 G C -0.119 174.896 174.900 0.191 0.000 0.980 332 G CA -0.027 45.167 45.100 0.157 0.000 0.632 332 G HN 0.497 nan 8.290 nan 0.000 0.533 333 F N 1.036 120.991 119.950 0.008 0.000 2.410 333 F HA 0.606 5.164 4.527 0.052 0.000 0.334 333 F C 1.508 177.310 175.800 0.003 0.000 1.134 333 F CA -1.011 56.991 58.000 0.004 0.000 1.227 333 F CB 0.446 39.453 39.000 0.012 0.000 1.194 333 F HN 0.034 nan 8.300 nan 0.000 0.571 334 I N 0.903 121.546 120.570 0.123 0.000 2.823 334 I HA 0.130 4.383 4.170 0.137 0.000 0.290 334 I C 0.464 176.646 176.117 0.108 0.000 1.091 334 I CA -0.034 61.307 61.300 0.068 0.000 1.365 334 I CB 1.042 39.040 38.000 -0.003 0.000 1.427 334 I HN 0.454 nan 8.210 nan 0.000 0.583 335 S N 0.672 116.414 115.700 0.069 0.000 2.638 335 S HA 0.313 4.866 4.470 0.137 0.000 0.298 335 S C 0.779 175.411 174.600 0.054 0.000 1.111 335 S CA -0.417 57.829 58.200 0.077 0.000 1.027 335 S CB 1.383 64.618 63.200 0.058 0.000 1.064 335 S HN 0.754 nan 8.310 nan 0.000 0.525 336 T N 0.239 114.849 114.554 0.094 0.000 3.081 336 T HA 0.225 4.658 4.350 0.137 0.000 0.250 336 T C 0.587 175.326 174.700 0.064 0.000 1.100 336 T CA 0.044 62.194 62.100 0.082 0.000 1.038 336 T CB -0.534 68.451 68.868 0.194 0.000 0.962 336 T HN 0.510 nan 8.240 nan 0.000 0.516 337 N N 1.860 120.589 118.700 0.049 0.000 2.379 337 N HA 0.290 5.113 4.740 0.137 0.000 0.260 337 N C -0.124 175.401 175.510 0.025 0.000 1.254 337 N CA -0.704 52.364 53.050 0.031 0.000 0.958 337 N CB 0.643 39.139 38.487 0.015 0.000 1.208 337 N HN 0.456 nan 8.380 nan 0.000 0.532 338 Q N 0.266 120.090 119.800 0.040 0.000 2.368 338 Q HA 0.231 4.653 4.340 0.137 0.000 0.237 338 Q C -2.122 173.911 176.000 0.054 0.000 0.987 338 Q CA -1.043 54.796 55.803 0.059 0.000 0.896 338 Q CB 0.349 29.144 28.738 0.095 0.000 1.241 338 Q HN 0.298 nan 8.270 nan 0.000 0.485 339 P HA -0.095 nan 4.420 nan 0.000 0.220 339 P C 0.544 177.924 177.300 0.134 0.000 1.148 339 P CA 1.577 64.737 63.100 0.101 0.000 0.803 339 P CB 0.039 31.837 31.700 0.163 0.000 0.782 340 G N -0.400 108.484 108.800 0.140 0.000 3.233 340 G HA2 0.268 4.310 3.960 0.137 0.000 0.227 340 G HA3 0.268 4.310 3.960 0.137 0.000 0.227 340 G C 0.716 175.667 174.900 0.086 0.000 1.175 340 G CA 0.118 45.288 45.100 0.117 0.000 0.781 340 G HN 0.373 nan 8.290 nan 0.000 0.542 341 A N 1.016 123.881 122.820 0.075 0.000 3.056 341 A HA 0.482 4.885 4.320 0.137 0.000 0.274 341 A C 1.215 178.850 177.584 0.085 0.000 1.661 341 A CA -0.045 52.028 52.037 0.059 0.000 1.363 341 A CB -0.277 18.739 19.000 0.026 0.000 1.139 341 A HN 0.775 nan 8.150 nan 0.000 0.598 342 V N -1.475 118.497 119.914 0.097 0.000 3.528 342 V HA 0.562 4.765 4.120 0.137 0.000 0.294 342 V C 1.072 177.237 176.094 0.119 0.000 1.404 342 V CA 0.564 62.932 62.300 0.114 0.000 1.065 342 V CB -0.522 31.346 31.823 0.075 0.000 0.904 342 V HN 1.612 nan 8.190 nan 0.000 0.435 343 G N 1.887 110.759 108.800 0.119 0.000 2.157 343 G HA2 -0.295 3.747 3.960 0.137 0.000 0.239 343 G HA3 -0.295 3.747 3.960 0.137 0.000 0.239 343 G C 0.540 175.439 174.900 -0.002 0.000 0.982 343 G CA 0.532 45.670 45.100 0.064 0.000 0.650 343 G HN 0.696 nan 8.290 nan 0.000 0.527 344 D N 0.868 121.274 120.400 0.011 0.000 2.178 344 D HA -0.027 4.695 4.640 0.137 0.000 0.201 344 D C 2.242 178.539 176.300 -0.006 0.000 0.980 344 D CA 1.687 55.685 54.000 -0.004 0.000 0.842 344 D CB -1.156 39.646 40.800 0.003 0.000 0.948 344 D HN 0.692 nan 8.370 nan 0.000 0.472 345 G N 1.145 109.949 108.800 0.007 0.000 2.422 345 G HA2 -0.182 3.861 3.960 0.137 0.000 0.218 345 G HA3 -0.182 3.861 3.960 0.137 0.000 0.218 345 G C 1.956 176.853 174.900 -0.005 0.000 1.146 345 G CA 0.644 45.747 45.100 0.005 0.000 0.769 345 G HN 0.301 nan 8.290 nan 0.000 0.547 346 L N 0.543 121.759 121.223 -0.012 0.000 2.046 346 L HA -0.084 4.338 4.340 0.137 0.000 0.208 346 L C 2.519 179.359 176.870 -0.050 0.000 1.077 346 L CA 1.295 56.114 54.840 -0.035 0.000 0.747 346 L CB -0.397 41.619 42.059 -0.071 0.000 0.896 346 L HN 0.121 nan 8.230 nan 0.000 0.432 347 D N -0.336 120.032 120.400 -0.054 0.000 2.144 347 D HA -0.142 4.580 4.640 0.137 0.000 0.199 347 D C 2.335 178.613 176.300 -0.037 0.000 0.984 347 D CA 1.043 55.012 54.000 -0.052 0.000 0.834 347 D CB -0.257 40.514 40.800 -0.049 0.000 0.955 347 D HN 0.122 nan 8.370 nan 0.000 0.465 348 V N 1.614 121.513 119.914 -0.026 0.000 2.295 348 V HA -0.246 3.957 4.120 0.137 0.000 0.246 348 V C 2.596 178.676 176.094 -0.023 0.000 1.049 348 V CA 1.837 64.126 62.300 -0.019 0.000 1.024 348 V CB -0.859 30.958 31.823 -0.009 0.000 0.648 348 V HN 0.188 nan 8.190 nan 0.000 0.447 349 A N -0.655 122.150 122.820 -0.024 0.000 1.883 349 A HA -0.274 4.128 4.320 0.137 0.000 0.217 349 A C 2.218 179.780 177.584 -0.037 0.000 1.186 349 A CA 2.065 54.085 52.037 -0.029 0.000 0.624 349 A CB -0.522 18.462 19.000 -0.027 0.000 0.822 349 A HN 0.613 nan 8.150 nan 0.000 0.444 350 E N -0.288 119.887 120.200 -0.041 0.000 2.051 350 E HA -0.186 4.246 4.350 0.137 0.000 0.192 350 E C 1.740 178.316 176.600 -0.041 0.000 0.991 350 E CA 1.120 57.493 56.400 -0.044 0.000 0.799 350 E CB -0.215 29.454 29.700 -0.052 0.000 0.748 350 E HN 0.547 nan 8.360 nan 0.000 0.449 351 N N 0.670 119.346 118.700 -0.039 0.000 2.272 351 N HA -0.147 4.676 4.740 0.137 0.000 0.185 351 N C 1.380 176.867 175.510 -0.037 0.000 1.014 351 N CA 1.134 54.161 53.050 -0.037 0.000 0.870 351 N CB -0.225 38.241 38.487 -0.035 0.000 0.975 351 N HN 0.108 nan 8.380 nan 0.000 0.433 352 A N -0.449 122.350 122.820 -0.036 0.000 2.235 352 A HA 0.400 4.802 4.320 0.137 0.000 0.208 352 A C 1.555 179.115 177.584 -0.040 0.000 1.172 352 A CA 0.940 52.956 52.037 -0.036 0.000 0.786 352 A CB -0.289 18.691 19.000 -0.034 0.000 0.804 352 A HN 0.346 nan 8.150 nan 0.000 0.479 353 G N -2.160 106.617 108.800 -0.040 0.000 2.179 353 G HA2 -0.027 4.016 3.960 0.137 0.000 0.220 353 G HA3 -0.027 4.016 3.960 0.137 0.000 0.220 353 G C 0.674 175.548 174.900 -0.044 0.000 0.990 353 G CA 0.089 45.165 45.100 -0.040 0.000 0.646 353 G HN 1.374 nan 8.290 nan 0.000 0.517 354 G N 0.245 109.017 108.800 -0.046 0.000 2.467 354 G HA2 0.718 4.761 3.960 0.137 0.000 0.257 354 G HA3 0.718 4.761 3.960 0.137 0.000 0.257 354 G C 0.333 175.207 174.900 -0.043 0.000 1.227 354 G CA 0.815 45.886 45.100 -0.048 0.000 0.835 354 G HN 1.475 nan 8.290 nan 0.000 0.556 355 A N 1.376 124.172 122.820 -0.041 0.000 2.282 355 A HA 0.784 5.186 4.320 0.137 0.000 0.319 355 A C 0.051 177.614 177.584 -0.034 0.000 1.121 355 A CA -0.625 51.390 52.037 -0.037 0.000 0.836 355 A CB 0.854 19.835 19.000 -0.032 0.000 1.146 355 A HN 0.655 nan 8.150 nan 0.000 0.494 356 L N 0.693 121.897 121.223 -0.033 0.000 2.334 356 L HA 0.679 5.102 4.340 0.137 0.000 0.270 356 L C 0.132 176.993 176.870 -0.014 0.000 1.018 356 L CA -0.770 54.055 54.840 -0.025 0.000 0.811 356 L CB 1.712 43.748 42.059 -0.038 0.000 1.271 356 L HN 0.961 nan 8.230 nan 0.000 0.443 357 K N -1.104 119.298 120.400 0.003 0.000 2.556 357 K HA 0.409 4.811 4.320 0.137 0.000 0.274 357 K C -1.038 175.594 176.600 0.053 0.000 0.966 357 K CA -0.807 55.491 56.287 0.018 0.000 0.865 357 K CB 1.937 34.447 32.500 0.017 0.000 1.444 357 K HN 0.396 nan 8.250 nan 0.000 0.433 358 D N 0.651 121.095 120.400 0.074 0.000 2.983 358 D HA -0.170 4.552 4.640 0.137 0.000 0.225 358 D C 0.827 177.188 176.300 0.101 0.000 1.174 358 D CA 1.063 55.160 54.000 0.160 0.000 0.831 358 D CB -0.542 40.425 40.800 0.278 0.000 1.104 358 D HN 0.623 nan 8.370 nan 0.000 0.421 359 M N -0.242 119.380 119.600 0.037 0.000 2.346 359 M HA -0.173 4.389 4.480 0.137 0.000 0.263 359 M C 2.242 178.568 176.300 0.044 0.000 1.064 359 M CA 1.503 56.853 55.300 0.083 0.000 1.083 359 M CB -0.561 32.054 32.600 0.025 0.000 1.399 359 M HN 0.355 nan 8.290 nan 0.000 0.435 360 Q N -0.342 119.363 119.800 -0.158 0.000 2.435 360 Q HA -0.110 4.313 4.340 0.137 0.000 0.207 360 Q C -0.402 175.460 176.000 -0.229 0.000 0.956 360 Q CA 0.733 56.401 55.803 -0.225 0.000 0.917 360 Q CB -0.753 27.772 28.738 -0.354 0.000 0.997 360 Q HN 0.383 nan 8.270 nan 0.000 0.497 361 Y N 1.536 121.859 120.300 0.039 0.000 2.627 361 Y HA 0.395 5.024 4.550 0.132 0.000 0.347 361 Y C 0.058 175.957 175.900 -0.002 0.000 1.099 361 Y CA -0.839 57.271 58.100 0.016 0.000 1.408 361 Y CB 0.064 38.535 38.460 0.017 0.000 1.247 361 Y HN -0.014 nan 8.280 nan 0.000 0.506 362 I N 2.752 123.383 120.570 0.102 0.000 2.406 362 I HA 0.261 4.513 4.170 0.137 0.000 0.290 362 I C -0.243 175.888 176.117 0.024 0.000 0.999 362 I CA -0.939 60.365 61.300 0.006 0.000 1.124 362 I CB 1.819 39.783 38.000 -0.060 0.000 1.289 362 I HN 0.392 nan 8.210 nan 0.000 0.441 363 Q N 5.176 124.999 119.800 0.039 0.000 2.256 363 Q HA 0.651 5.074 4.340 0.137 0.000 0.254 363 Q C -0.852 175.225 176.000 0.129 0.000 0.916 363 Q CA -0.640 55.207 55.803 0.074 0.000 0.932 363 Q CB 1.586 30.357 28.738 0.055 0.000 1.207 363 Q HN 0.790 nan 8.270 nan 0.000 0.426 364 A N 4.269 127.163 122.820 0.122 0.000 2.292 364 A HA 0.253 4.655 4.320 0.137 0.000 0.319 364 A C -1.012 176.701 177.584 0.216 0.000 1.206 364 A CA -0.591 51.532 52.037 0.144 0.000 0.835 364 A CB 0.670 19.693 19.000 0.038 0.000 1.164 364 A HN 0.873 nan 8.150 nan 0.000 0.505 365 H N 4.970 124.095 119.070 0.091 0.000 2.767 365 H HA 0.173 4.708 4.556 -0.035 0.000 0.316 365 H C -1.651 173.586 175.328 -0.153 0.000 1.059 365 H CA -1.481 54.484 56.048 -0.138 0.000 1.461 365 H CB 1.595 31.094 29.762 -0.438 0.000 1.475 365 H HN 0.414 nan 8.280 nan 0.000 0.531 366 P HA -0.083 nan 4.420 nan 0.000 0.221 366 P C 0.369 177.671 177.300 0.003 0.000 1.150 366 P CA 0.951 63.992 63.100 -0.098 0.000 0.800 366 P CB 0.221 31.774 31.700 -0.245 0.000 0.787 367 T N -2.103 112.526 114.554 0.126 0.000 3.332 367 T HA 0.515 4.947 4.350 0.137 0.000 0.385 367 T C -0.298 174.337 174.700 -0.109 0.000 1.695 367 T CA -0.837 61.258 62.100 -0.008 0.000 1.397 367 T CB -0.472 68.365 68.868 -0.052 0.000 1.100 367 T HN -0.179 nan 8.240 nan 0.000 0.669 368 L N 2.569 123.726 121.223 -0.109 0.000 2.350 368 L HA 0.581 5.003 4.340 0.137 0.000 0.275 368 L C 0.634 177.416 176.870 -0.147 0.000 1.099 368 L CA -0.071 54.678 54.840 -0.150 0.000 0.808 368 L CB 1.488 43.489 42.059 -0.097 0.000 1.149 368 L HN 0.641 nan 8.230 nan 0.000 0.442 369 S N 2.720 118.330 115.700 -0.150 0.000 2.510 369 S HA 0.103 4.655 4.470 0.137 0.000 0.279 369 S C 1.213 175.744 174.600 -0.116 0.000 1.284 369 S CA -0.572 57.549 58.200 -0.132 0.000 1.059 369 S CB 0.823 63.965 63.200 -0.097 0.000 0.901 369 S HN 0.541 nan 8.310 nan 0.000 0.491 370 V N 6.451 126.288 119.914 -0.129 0.000 2.295 370 V HA -0.127 4.076 4.120 0.137 0.000 0.246 370 V C 2.641 178.677 176.094 -0.096 0.000 1.049 370 V CA 2.040 64.265 62.300 -0.124 0.000 1.024 370 V CB -0.645 31.090 31.823 -0.146 0.000 0.648 370 V HN 0.912 nan 8.190 nan 0.000 0.447 371 K N -0.102 120.251 120.400 -0.079 0.000 1.984 371 K HA -0.124 4.279 4.320 0.137 0.000 0.209 371 K C 2.052 178.615 176.600 -0.062 0.000 1.046 371 K CA 1.668 57.920 56.287 -0.058 0.000 0.934 371 K CB -0.554 31.927 32.500 -0.030 0.000 0.717 371 K HN 0.514 nan 8.250 nan 0.000 0.438 372 G N -0.784 107.987 108.800 -0.049 0.000 2.623 372 G HA2 0.036 4.078 3.960 0.137 0.000 0.214 372 G HA3 0.036 4.078 3.960 0.137 0.000 0.214 372 G C 0.826 175.675 174.900 -0.085 0.000 1.138 372 G CA 0.599 45.671 45.100 -0.047 0.000 0.794 372 G HN 0.544 nan 8.290 nan 0.000 0.535 373 G N -1.040 107.703 108.800 -0.096 0.000 2.179 373 G HA2 -0.053 3.989 3.960 0.137 0.000 0.257 373 G HA3 -0.053 3.989 3.960 0.137 0.000 0.257 373 G C 0.281 175.109 174.900 -0.121 0.000 1.010 373 G CA 0.878 45.910 45.100 -0.113 0.000 0.736 373 G HN 1.599 nan 8.290 nan 0.000 0.513 374 V N -3.529 116.325 119.914 -0.101 0.000 3.001 374 V HA 0.854 5.056 4.120 0.137 0.000 0.314 374 V C 0.711 176.747 176.094 -0.098 0.000 1.099 374 V CA -1.031 61.215 62.300 -0.090 0.000 0.989 374 V CB 1.980 33.773 31.823 -0.049 0.000 1.040 374 V HN 0.542 nan 8.190 nan 0.000 0.434 375 M N 2.608 122.140 119.600 -0.114 0.000 2.252 375 M HA 0.434 4.996 4.480 0.137 0.000 0.333 375 M C -1.044 175.141 176.300 -0.191 0.000 1.111 375 M CA 0.253 55.402 55.300 -0.252 0.000 1.140 375 M CB 1.021 33.428 32.600 -0.320 0.000 1.538 375 M HN 0.698 nan 8.290 nan 0.000 0.448 376 V N 4.099 123.807 119.914 -0.344 0.000 2.409 376 V HA 0.216 4.419 4.120 0.137 0.000 0.291 376 V C 0.285 176.235 176.094 -0.239 0.000 1.020 376 V CA -0.729 61.281 62.300 -0.484 0.000 0.848 376 V CB 1.492 32.936 31.823 -0.633 0.000 0.990 376 V HN 0.958 nan 8.190 nan 0.000 0.430 377 T N 2.424 116.969 114.554 -0.016 0.000 2.940 377 T HA -0.009 4.423 4.350 0.137 0.000 0.309 377 T C 1.246 175.974 174.700 0.046 0.000 1.056 377 T CA 0.391 62.541 62.100 0.082 0.000 1.137 377 T CB 0.558 69.515 68.868 0.149 0.000 0.976 377 T HN 0.957 nan 8.240 nan 0.000 0.547 378 E N 2.822 123.085 120.200 0.104 0.000 2.331 378 E HA -0.139 4.293 4.350 0.137 0.000 0.199 378 E C 2.013 178.605 176.600 -0.014 0.000 1.008 378 E CA 0.959 57.347 56.400 -0.019 0.000 0.843 378 E CB -0.313 29.347 29.700 -0.067 0.000 0.761 378 E HN 0.813 nan 8.360 nan 0.000 0.507 379 A N 0.354 123.186 122.820 0.019 0.000 2.070 379 A HA -0.114 4.289 4.320 0.137 0.000 0.220 379 A C 2.268 179.826 177.584 -0.043 0.000 1.159 379 A CA 1.069 53.106 52.037 0.001 0.000 0.656 379 A CB -0.345 18.666 19.000 0.019 0.000 0.800 379 A HN 0.225 nan 8.150 nan 0.000 0.453 380 V N -0.305 119.567 119.914 -0.071 0.000 2.427 380 V HA -0.250 3.952 4.120 0.137 0.000 0.248 380 V C 2.627 178.641 176.094 -0.133 0.000 1.051 380 V CA 2.258 64.461 62.300 -0.161 0.000 1.048 380 V CB -0.719 30.976 31.823 -0.214 0.000 0.666 380 V HN 0.553 nan 8.190 nan 0.000 0.456 381 R N 0.044 120.489 120.500 -0.091 0.000 2.062 381 R HA -0.016 4.406 4.340 0.137 0.000 0.229 381 R C 2.522 178.796 176.300 -0.043 0.000 1.128 381 R CA 1.246 57.303 56.100 -0.072 0.000 0.960 381 R CB -0.859 29.386 30.300 -0.092 0.000 0.855 381 R HN 0.559 nan 8.270 nan 0.000 0.432 382 G N 1.027 109.805 108.800 -0.036 0.000 2.469 382 G HA2 -0.279 3.763 3.960 0.137 0.000 0.220 382 G HA3 -0.279 3.763 3.960 0.137 0.000 0.220 382 G C 1.066 175.961 174.900 -0.008 0.000 1.136 382 G CA 0.996 46.087 45.100 -0.014 0.000 0.759 382 G HN 0.267 nan 8.290 nan 0.000 0.562 383 N N -0.033 118.652 118.700 -0.025 0.000 2.398 383 N HA 0.279 5.102 4.740 0.137 0.000 0.188 383 N C 1.444 176.955 175.510 0.002 0.000 1.122 383 N CA 1.002 54.039 53.050 -0.021 0.000 0.866 383 N CB 0.525 38.982 38.487 -0.050 0.000 0.970 383 N HN 0.431 nan 8.380 nan 0.000 0.462 384 G N -1.859 106.949 108.800 0.015 0.000 2.613 384 G HA2 -0.038 4.005 3.960 0.137 0.000 0.199 384 G HA3 -0.038 4.005 3.960 0.137 0.000 0.199 384 G C 0.120 175.064 174.900 0.075 0.000 0.991 384 G CA -0.140 45.006 45.100 0.077 0.000 0.756 384 G HN 0.451 nan 8.290 nan 0.000 0.515 385 A N 0.751 123.586 122.820 0.025 0.000 2.425 385 A HA 0.717 5.119 4.320 0.137 0.000 0.242 385 A C 0.717 178.264 177.584 -0.061 0.000 1.077 385 A CA 0.431 52.505 52.037 0.063 0.000 0.781 385 A CB 0.002 19.064 19.000 0.105 0.000 1.020 385 A HN 1.442 nan 8.150 nan 0.000 0.494 386 I N -1.230 119.267 120.570 -0.122 0.000 2.947 386 I HA 0.741 4.994 4.170 0.137 0.000 0.314 386 I C -0.763 175.252 176.117 -0.170 0.000 1.028 386 I CA -1.075 60.061 61.300 -0.274 0.000 1.077 386 I CB 1.356 39.057 38.000 -0.499 0.000 1.274 386 I HN 0.444 nan 8.210 nan 0.000 0.485 387 L N 3.460 124.529 121.223 -0.256 0.000 2.329 387 L HA 0.731 5.153 4.340 0.137 0.000 0.279 387 L C -0.466 176.319 176.870 -0.142 0.000 1.014 387 L CA -0.948 53.777 54.840 -0.192 0.000 0.814 387 L CB 1.914 43.763 42.059 -0.349 0.000 1.257 387 L HN 0.622 nan 8.230 nan 0.000 0.424 388 V N -0.458 119.538 119.914 0.138 0.000 2.962 388 V HA 0.680 4.883 4.120 0.137 0.000 0.313 388 V C -0.746 175.587 176.094 0.399 0.000 1.099 388 V CA -0.787 61.649 62.300 0.228 0.000 0.971 388 V CB 1.918 33.798 31.823 0.096 0.000 1.028 388 V HN 0.856 nan 8.190 nan 0.000 0.430 389 N N 2.450 121.332 118.700 0.303 0.000 2.538 389 N HA 0.451 5.274 4.740 0.137 0.000 0.292 389 N C 0.632 176.199 175.510 0.094 0.000 1.262 389 N CA -0.781 52.327 53.050 0.096 0.000 0.976 389 N CB 0.449 38.843 38.487 -0.155 0.000 1.161 389 N HN 0.634 nan 8.380 nan 0.000 0.598 390 R N -0.982 119.549 120.500 0.051 0.000 2.193 390 R HA -0.050 4.373 4.340 0.137 0.000 0.229 390 R C 0.408 176.697 176.300 -0.018 0.000 1.110 390 R CA 1.157 57.273 56.100 0.027 0.000 0.988 390 R CB -0.154 30.165 30.300 0.032 0.000 0.871 390 R HN 0.625 nan 8.270 nan 0.000 0.458 391 E N -0.909 119.285 120.200 -0.009 0.000 2.502 391 E HA 0.067 4.500 4.350 0.137 0.000 0.194 391 E C 0.843 177.441 176.600 -0.003 0.000 1.062 391 E CA 0.621 57.016 56.400 -0.008 0.000 0.867 391 E CB 0.488 30.188 29.700 0.001 0.000 0.888 391 E HN 0.448 nan 8.360 nan 0.000 0.510 392 G N 0.641 109.439 108.800 -0.002 0.000 2.136 392 G HA2 -0.324 3.718 3.960 0.137 0.000 0.242 392 G HA3 -0.324 3.718 3.960 0.137 0.000 0.242 392 G C 0.027 174.942 174.900 0.025 0.000 0.989 392 G CA 0.343 45.436 45.100 -0.012 0.000 0.682 392 G HN 0.249 nan 8.290 nan 0.000 0.522 393 K N -0.455 119.990 120.400 0.075 0.000 2.340 393 K HA 0.646 5.048 4.320 0.137 0.000 0.244 393 K C 0.619 177.311 176.600 0.154 0.000 0.973 393 K CA -1.079 55.275 56.287 0.111 0.000 0.828 393 K CB 1.601 34.182 32.500 0.135 0.000 1.226 393 K HN 0.172 nan 8.250 nan 0.000 0.437 394 R N 0.900 121.463 120.500 0.106 0.000 2.641 394 R HA 0.137 4.559 4.340 0.137 0.000 0.269 394 R C 0.231 176.452 176.300 -0.131 0.000 1.074 394 R CA 0.280 56.331 56.100 -0.082 0.000 1.133 394 R CB 0.159 30.441 30.300 -0.030 0.000 1.029 394 R HN 0.698 nan 8.270 nan 0.000 0.488 395 F N -1.822 117.760 119.950 -0.613 0.000 2.974 395 F HA 0.423 5.022 4.527 0.120 0.000 0.357 395 F C -0.581 174.645 175.800 -0.956 0.000 1.114 395 F CA -0.591 57.038 58.000 -0.618 0.000 1.099 395 F CB 0.555 39.426 39.000 -0.215 0.000 1.205 395 F HN 0.218 nan 8.300 nan 0.000 0.535 396 V N 1.357 120.336 119.914 -1.558 0.000 3.204 396 V HA 0.406 4.609 4.120 0.137 0.000 0.298 396 V C -1.436 174.274 176.094 -0.640 0.000 1.328 396 V CA -0.954 60.825 62.300 -0.868 0.000 1.035 396 V CB 2.038 33.529 31.823 -0.552 0.000 1.095 396 V HN 0.260 nan 8.190 nan 0.000 0.442 397 N N 2.659 121.235 118.700 -0.207 0.000 2.416 397 N HA 0.140 4.963 4.740 0.137 0.000 0.265 397 N C 0.639 176.059 175.510 -0.151 0.000 1.195 397 N CA 0.465 53.472 53.050 -0.070 0.000 0.943 397 N CB 1.332 39.842 38.487 0.038 0.000 1.115 397 N HN 0.675 nan 8.380 nan 0.000 0.481 398 E N 2.524 122.619 120.200 -0.176 0.000 2.401 398 E HA -0.081 4.352 4.350 0.137 0.000 0.199 398 E C 0.811 177.334 176.600 -0.128 0.000 1.023 398 E CA 0.925 57.212 56.400 -0.188 0.000 0.859 398 E CB -0.200 29.386 29.700 -0.189 0.000 0.780 398 E HN 0.836 nan 8.360 nan 0.000 0.523 399 I N -3.141 117.383 120.570 -0.076 0.000 3.762 399 I HA 0.295 4.548 4.170 0.137 0.000 0.333 399 I C 0.585 176.685 176.117 -0.028 0.000 1.566 399 I CA -0.453 60.817 61.300 -0.049 0.000 1.129 399 I CB 0.534 38.523 38.000 -0.020 0.000 1.218 399 I HN -0.226 nan 8.210 nan 0.000 0.456 400 T N 1.941 116.470 114.554 -0.041 0.000 2.689 400 T HA 0.233 4.665 4.350 0.137 0.000 0.308 400 T C 0.849 175.550 174.700 0.003 0.000 1.021 400 T CA 0.456 62.548 62.100 -0.015 0.000 0.973 400 T CB 0.733 69.591 68.868 -0.016 0.000 1.113 400 T HN 0.596 nan 8.240 nan 0.000 0.522 401 T N 0.047 114.618 114.554 0.028 0.000 2.813 401 T HA 0.217 4.650 4.350 0.137 0.000 0.297 401 T C 0.971 175.737 174.700 0.110 0.000 1.036 401 T CA -0.294 61.854 62.100 0.081 0.000 1.044 401 T CB 0.106 69.000 68.868 0.043 0.000 0.993 401 T HN 0.627 nan 8.240 nan 0.000 0.535 402 Y N 1.107 121.344 120.300 -0.105 0.000 2.165 402 Y HA -0.220 4.421 4.550 0.152 0.000 0.286 402 Y C 2.677 178.533 175.900 -0.074 0.000 1.155 402 Y CA 1.284 59.308 58.100 -0.126 0.000 1.164 402 Y CB -0.209 38.159 38.460 -0.153 0.000 0.978 402 Y HN 0.798 nan 8.280 nan 0.000 0.513 403 D N 0.483 120.954 120.400 0.118 0.000 2.092 403 D HA -0.198 4.524 4.640 0.137 0.000 0.193 403 D C 1.534 177.860 176.300 0.043 0.000 0.994 403 D CA 1.607 55.644 54.000 0.062 0.000 0.828 403 D CB -0.674 40.153 40.800 0.045 0.000 0.963 403 D HN 0.268 nan 8.370 nan 0.000 0.450 404 K N 0.466 120.887 120.400 0.035 0.000 2.097 404 K HA 0.086 4.488 4.320 0.137 0.000 0.205 404 K C 2.345 178.957 176.600 0.020 0.000 1.050 404 K CA 1.081 57.385 56.287 0.029 0.000 0.938 404 K CB -0.151 32.365 32.500 0.025 0.000 0.718 404 K HN 0.196 nan 8.250 nan 0.000 0.442 405 A N 1.031 123.844 122.820 -0.011 0.000 1.930 405 A HA -0.128 4.274 4.320 0.137 0.000 0.217 405 A C 2.196 179.780 177.584 -0.000 0.000 1.175 405 A CA 1.694 53.707 52.037 -0.039 0.000 0.627 405 A CB -0.409 18.513 19.000 -0.131 0.000 0.815 405 A HN 0.146 nan 8.150 nan 0.000 0.443 406 S N -0.082 115.620 115.700 0.003 0.000 2.355 406 S HA 0.004 4.556 4.470 0.137 0.000 0.222 406 S C 2.333 176.972 174.600 0.064 0.000 1.031 406 S CA 1.098 59.321 58.200 0.038 0.000 0.993 406 S CB -0.463 62.771 63.200 0.057 0.000 0.859 406 S HN 0.784 nan 8.310 nan 0.000 0.453 407 A N 1.576 124.430 122.820 0.057 0.000 1.933 407 A HA 0.095 4.497 4.320 0.137 0.000 0.218 407 A C 2.325 179.945 177.584 0.059 0.000 1.175 407 A CA 1.721 53.792 52.037 0.058 0.000 0.628 407 A CB -1.009 18.021 19.000 0.049 0.000 0.814 407 A HN 0.511 nan 8.150 nan 0.000 0.444 408 A N -0.243 122.629 122.820 0.087 0.000 1.930 408 A HA -0.012 4.390 4.320 0.137 0.000 0.217 408 A C 2.111 179.769 177.584 0.124 0.000 1.175 408 A CA 1.381 53.505 52.037 0.145 0.000 0.627 408 A CB -0.528 18.613 19.000 0.235 0.000 0.815 408 A HN 0.487 nan 8.150 nan 0.000 0.443 409 I N -0.372 120.289 120.570 0.151 0.000 2.202 409 I HA -0.241 4.011 4.170 0.137 0.000 0.242 409 I C 2.274 178.343 176.117 -0.080 0.000 1.091 409 I CA 1.099 62.426 61.300 0.044 0.000 1.368 409 I CB -0.277 37.769 38.000 0.078 0.000 1.058 409 I HN 0.272 nan 8.210 nan 0.000 0.410 410 L N 0.447 121.659 121.223 -0.019 0.000 2.191 410 L HA -0.165 4.257 4.340 0.137 0.000 0.212 410 L C 2.544 179.379 176.870 -0.059 0.000 1.103 410 L CA 0.977 55.802 54.840 -0.026 0.000 0.769 410 L CB -0.539 41.547 42.059 0.046 0.000 0.908 410 L HN 0.244 nan 8.230 nan 0.000 0.438 411 A N -1.445 121.332 122.820 -0.071 0.000 2.206 411 A HA -0.003 4.399 4.320 0.137 0.000 0.211 411 A C 1.009 178.502 177.584 -0.153 0.000 1.158 411 A CA 0.291 52.280 52.037 -0.079 0.000 0.761 411 A CB -0.102 18.874 19.000 -0.040 0.000 0.801 411 A HN 0.255 nan 8.150 nan 0.000 0.473 412 Q N 0.174 119.821 119.800 -0.255 0.000 2.312 412 Q HA 0.233 4.656 4.340 0.137 0.000 0.236 412 Q C -0.261 175.623 176.000 -0.192 0.000 0.965 412 Q CA -0.041 55.567 55.803 -0.325 0.000 0.894 412 Q CB -0.119 28.270 28.738 -0.581 0.000 1.225 412 Q HN 0.230 nan 8.270 nan 0.000 0.478 413 T N 1.429 115.887 114.554 -0.159 0.000 2.738 413 T HA 0.250 4.682 4.350 0.137 0.000 0.277 413 T C 1.076 175.726 174.700 -0.084 0.000 0.981 413 T CA 1.149 63.192 62.100 -0.096 0.000 1.211 413 T CB -0.412 68.414 68.868 -0.069 0.000 0.932 413 T HN 0.792 nan 8.240 nan 0.000 0.522 414 G N 3.629 112.384 108.800 -0.076 0.000 2.176 414 G HA2 -0.298 3.744 3.960 0.137 0.000 0.232 414 G HA3 -0.298 3.744 3.960 0.137 0.000 0.232 414 G C 0.401 175.243 174.900 -0.096 0.000 0.986 414 G CA -0.021 45.035 45.100 -0.073 0.000 0.643 414 G HN 0.762 nan 8.290 nan 0.000 0.522 415 K N -1.168 119.165 120.400 -0.110 0.000 3.129 415 K HA -0.182 4.220 4.320 0.137 0.000 0.273 415 K C 0.391 176.911 176.600 -0.134 0.000 1.123 415 K CA 1.241 57.458 56.287 -0.117 0.000 0.800 415 K CB -2.108 30.327 32.500 -0.109 0.000 1.238 415 K HN 1.932 nan 8.250 nan 0.000 0.492 416 S N -1.906 113.703 115.700 -0.153 0.000 2.615 416 S HA 0.882 5.434 4.470 0.137 0.000 0.269 416 S C -1.062 173.422 174.600 -0.193 0.000 1.161 416 S CA -0.451 57.641 58.200 -0.180 0.000 0.817 416 S CB 2.672 65.742 63.200 -0.216 0.000 1.131 416 S HN 0.567 nan 8.310 nan 0.000 0.467 417 A N 0.203 122.901 122.820 -0.205 0.000 2.567 417 A HA 0.861 5.263 4.320 0.137 0.000 0.289 417 A C -2.257 175.170 177.584 -0.262 0.000 1.177 417 A CA -0.853 51.139 52.037 -0.074 0.000 0.694 417 A CB 0.738 19.863 19.000 0.208 0.000 1.292 417 A HN 0.904 nan 8.150 nan 0.000 0.425 418 Y N -0.252 120.083 120.300 0.058 0.000 2.376 418 Y HA 0.545 5.189 4.550 0.155 0.000 0.340 418 Y C -0.039 175.877 175.900 0.026 0.000 0.965 418 Y CA -0.449 57.665 58.100 0.024 0.000 1.078 418 Y CB 1.796 40.257 38.460 0.003 0.000 1.193 418 Y HN 0.554 nan 8.280 nan 0.000 0.452 419 L N 4.874 126.183 121.223 0.142 0.000 2.416 419 L HA 0.271 4.694 4.340 0.137 0.000 0.272 419 L C -0.577 176.401 176.870 0.180 0.000 1.161 419 L CA -0.084 54.845 54.840 0.150 0.000 0.845 419 L CB 0.356 42.519 42.059 0.173 0.000 1.119 419 L HN 0.479 nan 8.230 nan 0.000 0.464 420 I N 4.183 124.845 120.570 0.153 0.000 2.466 420 I HA 0.476 4.728 4.170 0.137 0.000 0.289 420 I C -0.403 175.828 176.117 0.189 0.000 1.026 420 I CA -0.305 61.035 61.300 0.066 0.000 1.078 420 I CB 1.464 39.467 38.000 0.006 0.000 1.249 420 I HN 0.474 nan 8.210 nan 0.000 0.429 421 F N 3.994 124.053 119.950 0.181 0.000 2.789 421 F HA 0.739 5.345 4.527 0.132 0.000 0.319 421 F C -0.889 175.100 175.800 0.316 0.000 1.168 421 F CA -0.981 57.134 58.000 0.192 0.000 0.934 421 F CB 0.956 40.022 39.000 0.111 0.000 1.375 421 F HN 0.401 nan 8.300 nan 0.000 0.480 422 D N -1.074 119.614 120.400 0.481 0.000 2.668 422 D HA 0.257 4.979 4.640 0.137 0.000 0.249 422 D C -0.228 176.305 176.300 0.389 0.000 1.150 422 D CA -0.241 53.933 54.000 0.290 0.000 1.090 422 D CB 0.269 41.129 40.800 0.100 0.000 1.244 422 D HN 0.507 nan 8.370 nan 0.000 0.636 423 D N -0.908 119.622 120.400 0.216 0.000 2.289 423 D HA -0.068 4.654 4.640 0.137 0.000 0.207 423 D C 1.982 178.352 176.300 0.116 0.000 0.966 423 D CA 1.058 55.176 54.000 0.197 0.000 0.868 423 D CB 0.181 41.058 40.800 0.128 0.000 0.943 423 D HN 0.427 nan 8.370 nan 0.000 0.514 424 S N 0.108 115.869 115.700 0.101 0.000 2.345 424 S HA -0.114 4.438 4.470 0.137 0.000 0.220 424 S C 2.251 176.894 174.600 0.071 0.000 1.031 424 S CA 0.922 59.166 58.200 0.074 0.000 0.996 424 S CB -0.736 62.506 63.200 0.070 0.000 0.882 424 S HN 0.031 nan 8.310 nan 0.000 0.445 425 V N 2.953 122.933 119.914 0.110 0.000 2.287 425 V HA -0.185 4.017 4.120 0.137 0.000 0.248 425 V C 2.965 179.036 176.094 -0.039 0.000 1.053 425 V CA 2.284 64.609 62.300 0.041 0.000 1.027 425 V CB -1.003 30.862 31.823 0.069 0.000 0.646 425 V HN 0.567 nan 8.190 nan 0.000 0.447 426 R N 0.088 120.600 120.500 0.020 0.000 2.096 426 R HA -0.218 4.204 4.340 0.137 0.000 0.240 426 R C 2.328 178.589 176.300 -0.065 0.000 1.139 426 R CA 1.642 57.694 56.100 -0.080 0.000 0.952 426 R CB -0.161 30.105 30.300 -0.057 0.000 0.854 426 R HN 0.282 nan 8.270 nan 0.000 0.436 427 K N 0.405 120.797 120.400 -0.013 0.000 2.217 427 K HA -0.045 4.357 4.320 0.137 0.000 0.202 427 K C 2.031 178.617 176.600 -0.024 0.000 1.051 427 K CA 1.425 57.704 56.287 -0.013 0.000 0.952 427 K CB -0.174 32.331 32.500 0.008 0.000 0.736 427 K HN 0.352 nan 8.250 nan 0.000 0.453 428 S N -0.015 115.669 115.700 -0.026 0.000 2.474 428 S HA -0.074 4.478 4.470 0.137 0.000 0.235 428 S C 0.729 175.301 174.600 -0.048 0.000 0.997 428 S CA 0.211 58.393 58.200 -0.029 0.000 0.949 428 S CB -0.024 63.163 63.200 -0.022 0.000 0.766 428 S HN 0.135 nan 8.310 nan 0.000 0.517 429 L N 1.941 123.122 121.223 -0.071 0.000 2.471 429 L HA 0.455 4.877 4.340 0.137 0.000 0.263 429 L C 0.999 177.816 176.870 -0.088 0.000 0.985 429 L CA 0.135 54.929 54.840 -0.077 0.000 0.868 429 L CB 1.479 43.481 42.059 -0.095 0.000 1.203 429 L HN 0.202 nan 8.230 nan 0.000 0.429 430 S N 1.997 117.653 115.700 -0.073 0.000 2.419 430 S HA -0.187 4.365 4.470 0.137 0.000 0.233 430 S C 1.808 176.341 174.600 -0.112 0.000 1.016 430 S CA 1.142 59.294 58.200 -0.079 0.000 0.974 430 S CB -0.247 62.916 63.200 -0.063 0.000 0.786 430 S HN 0.614 nan 8.310 nan 0.000 0.492 431 K N 1.894 122.221 120.400 -0.123 0.000 2.218 431 K HA 0.016 4.418 4.320 0.137 0.000 0.205 431 K C 1.650 178.062 176.600 -0.313 0.000 1.046 431 K CA 1.461 57.625 56.287 -0.204 0.000 0.933 431 K CB -0.934 31.486 32.500 -0.133 0.000 0.728 431 K HN 0.594 nan 8.250 nan 0.000 0.454 432 I N 0.851 121.324 120.570 -0.161 0.000 2.335 432 I HA -0.291 3.961 4.170 0.137 0.000 0.251 432 I C 1.416 177.468 176.117 -0.108 0.000 1.129 432 I CA 1.396 62.650 61.300 -0.076 0.000 1.402 432 I CB -0.354 37.539 38.000 -0.179 0.000 1.069 432 I HN 0.218 nan 8.210 nan 0.000 0.424 433 D N 1.025 121.346 120.400 -0.133 0.000 2.221 433 D HA -0.155 4.568 4.640 0.137 0.000 0.204 433 D C 2.087 178.316 176.300 -0.118 0.000 0.982 433 D CA 0.936 54.879 54.000 -0.095 0.000 0.857 433 D CB -0.170 40.590 40.800 -0.067 0.000 0.934 433 D HN 0.311 nan 8.370 nan 0.000 0.475 434 K N 0.475 120.731 120.400 -0.240 0.000 2.057 434 K HA -0.126 4.276 4.320 0.137 0.000 0.207 434 K C 2.255 178.712 176.600 -0.238 0.000 1.049 434 K CA 0.788 56.911 56.287 -0.273 0.000 0.931 434 K CB -0.842 31.422 32.500 -0.393 0.000 0.714 434 K HN 0.423 nan 8.250 nan 0.000 0.440 435 Y N 1.014 121.311 120.300 -0.005 0.000 2.242 435 Y HA -0.074 4.567 4.550 0.151 0.000 0.291 435 Y C 2.390 178.303 175.900 0.020 0.000 1.137 435 Y CA 0.499 58.607 58.100 0.014 0.000 1.181 435 Y CB -0.440 38.034 38.460 0.024 0.000 0.989 435 Y HN -0.090 nan 8.280 nan 0.000 0.527 436 I N -0.247 120.393 120.570 0.116 0.000 2.252 436 I HA -0.223 4.029 4.170 0.137 0.000 0.245 436 I C 2.667 178.768 176.117 -0.028 0.000 1.102 436 I CA 1.401 62.743 61.300 0.069 0.000 1.385 436 I CB -0.811 37.219 38.000 0.049 0.000 1.064 436 I HN 0.291 nan 8.210 nan 0.000 0.414 437 G N 0.923 109.693 108.800 -0.051 0.000 2.422 437 G HA2 -0.240 3.803 3.960 0.137 0.000 0.218 437 G HA3 -0.240 3.803 3.960 0.137 0.000 0.218 437 G C 1.597 176.458 174.900 -0.065 0.000 1.146 437 G CA 0.308 45.343 45.100 -0.108 0.000 0.769 437 G HN 0.236 nan 8.290 nan 0.000 0.547 438 L N 0.759 122.002 121.223 0.034 0.000 2.376 438 L HA 0.265 4.688 4.340 0.137 0.000 0.219 438 L C 2.025 178.934 176.870 0.065 0.000 1.133 438 L CA 1.484 56.383 54.840 0.098 0.000 0.816 438 L CB -0.211 41.936 42.059 0.147 0.000 0.933 438 L HN 0.462 nan 8.230 nan 0.000 0.449 439 G N -1.528 107.282 108.800 0.017 0.000 2.141 439 G HA2 -0.236 3.806 3.960 0.137 0.000 0.231 439 G HA3 -0.236 3.806 3.960 0.137 0.000 0.231 439 G C 0.724 175.654 174.900 0.051 0.000 0.984 439 G CA 0.551 45.660 45.100 0.015 0.000 0.660 439 G HN 0.800 nan 8.290 nan 0.000 0.525 440 V N -3.267 116.697 119.914 0.084 0.000 3.483 440 V HA 0.790 4.993 4.120 0.137 0.000 0.301 440 V C 1.001 177.159 176.094 0.108 0.000 1.389 440 V CA 0.984 63.333 62.300 0.081 0.000 1.101 440 V CB 0.661 32.527 31.823 0.072 0.000 0.971 440 V HN 1.687 nan 8.190 nan 0.000 0.434 441 A N 2.070 124.976 122.820 0.143 0.000 3.064 441 A HA 0.749 5.151 4.320 0.137 0.000 0.339 441 A C -2.418 175.278 177.584 0.188 0.000 1.078 441 A CA -1.466 50.685 52.037 0.190 0.000 0.869 441 A CB -0.187 18.981 19.000 0.280 0.000 1.067 441 A HN 0.413 nan 8.150 nan 0.000 0.480 442 P HA 0.129 nan 4.420 nan 0.000 0.266 442 P C 0.097 177.394 177.300 -0.006 0.000 1.186 442 P CA 0.716 63.847 63.100 0.051 0.000 0.767 442 P CB 0.818 32.534 31.700 0.027 0.000 0.820 443 T N -0.072 114.431 114.554 -0.085 0.000 2.903 443 T HA 0.713 5.145 4.350 0.137 0.000 0.299 443 T C -1.595 172.984 174.700 -0.201 0.000 1.093 443 T CA -0.403 61.525 62.100 -0.286 0.000 1.002 443 T CB 1.115 69.719 68.868 -0.439 0.000 1.127 443 T HN 0.545 nan 8.240 nan 0.000 0.488 444 A N 2.032 124.722 122.820 -0.217 0.000 2.612 444 A HA 0.603 5.005 4.320 0.137 0.000 0.293 444 A C -0.006 177.536 177.584 -0.070 0.000 1.075 444 A CA -0.350 51.620 52.037 -0.111 0.000 0.680 444 A CB 1.240 20.201 19.000 -0.064 0.000 1.279 444 A HN 0.836 nan 8.150 nan 0.000 0.411 445 D N 0.018 120.400 120.400 -0.031 0.000 2.349 445 D HA 0.129 4.852 4.640 0.137 0.000 0.224 445 D C 0.569 176.954 176.300 0.141 0.000 1.029 445 D CA 1.077 55.080 54.000 0.005 0.000 0.879 445 D CB 0.013 40.803 40.800 -0.017 0.000 0.906 445 D HN 0.769 nan 8.370 nan 0.000 0.528 446 S N -1.431 114.348 115.700 0.131 0.000 2.588 446 S HA 0.420 4.972 4.470 0.137 0.000 0.275 446 S C 0.591 175.156 174.600 -0.059 0.000 1.130 446 S CA -0.941 57.320 58.200 0.101 0.000 0.855 446 S CB 1.101 64.317 63.200 0.026 0.000 1.116 446 S HN -0.008 nan 8.310 nan 0.000 0.472 447 L N 1.714 122.764 121.223 -0.289 0.000 2.141 447 L HA -0.009 4.414 4.340 0.137 0.000 0.209 447 L C 2.459 179.218 176.870 -0.186 0.000 1.094 447 L CA 0.724 55.365 54.840 -0.333 0.000 0.763 447 L CB -0.539 41.248 42.059 -0.454 0.000 0.908 447 L HN 0.680 nan 8.230 nan 0.000 0.437 448 V N 0.200 120.033 119.914 -0.134 0.000 2.255 448 V HA -0.341 3.862 4.120 0.137 0.000 0.247 448 V C 2.524 178.568 176.094 -0.084 0.000 1.051 448 V CA 1.954 64.197 62.300 -0.095 0.000 1.018 448 V CB -0.367 31.415 31.823 -0.067 0.000 0.641 448 V HN 0.421 nan 8.190 nan 0.000 0.445 449 K N -0.648 119.711 120.400 -0.070 0.000 2.057 449 K HA -0.131 4.272 4.320 0.137 0.000 0.207 449 K C 2.160 178.713 176.600 -0.078 0.000 1.049 449 K CA 1.296 57.546 56.287 -0.061 0.000 0.931 449 K CB -0.277 32.197 32.500 -0.043 0.000 0.714 449 K HN 0.321 nan 8.250 nan 0.000 0.440 450 L N 0.280 121.446 121.223 -0.095 0.000 2.046 450 L HA -0.142 4.280 4.340 0.137 0.000 0.208 450 L C 2.275 179.059 176.870 -0.144 0.000 1.077 450 L CA 1.791 56.561 54.840 -0.115 0.000 0.747 450 L CB -0.783 41.199 42.059 -0.127 0.000 0.896 450 L HN 0.360 nan 8.230 nan 0.000 0.432 451 G N -0.386 108.320 108.800 -0.157 0.000 2.432 451 G HA2 -0.324 3.719 3.960 0.137 0.000 0.219 451 G HA3 -0.324 3.719 3.960 0.137 0.000 0.219 451 G C 1.602 176.418 174.900 -0.140 0.000 1.135 451 G CA 0.889 45.882 45.100 -0.177 0.000 0.767 451 G HN 0.241 nan 8.290 nan 0.000 0.550 452 K N 0.314 120.652 120.400 -0.103 0.000 2.097 452 K HA 0.104 4.506 4.320 0.137 0.000 0.205 452 K C 2.449 179.006 176.600 -0.071 0.000 1.050 452 K CA 1.073 57.314 56.287 -0.077 0.000 0.938 452 K CB -0.367 32.097 32.500 -0.059 0.000 0.718 452 K HN 0.340 nan 8.250 nan 0.000 0.442 453 M N 0.290 119.845 119.600 -0.074 0.000 2.132 453 M HA -0.087 4.476 4.480 0.137 0.000 0.263 453 M C 1.247 177.510 176.300 -0.060 0.000 1.065 453 M CA 1.451 56.717 55.300 -0.058 0.000 1.122 453 M CB -0.009 32.558 32.600 -0.055 0.000 1.365 453 M HN 0.004 nan 8.290 nan 0.000 0.411 454 E N -0.445 119.691 120.200 -0.107 0.000 2.474 454 E HA 0.164 4.596 4.350 0.137 0.000 0.195 454 E C 1.058 177.569 176.600 -0.148 0.000 1.039 454 E CA 0.519 56.844 56.400 -0.125 0.000 0.881 454 E CB 0.349 29.889 29.700 -0.266 0.000 0.970 454 E HN 0.588 nan 8.360 nan 0.000 0.486 455 G N 1.888 110.610 108.800 -0.129 0.000 2.160 455 G HA2 -0.283 3.760 3.960 0.137 0.000 0.244 455 G HA3 -0.283 3.760 3.960 0.137 0.000 0.244 455 G C 0.207 175.019 174.900 -0.147 0.000 1.022 455 G CA 0.221 45.260 45.100 -0.101 0.000 0.741 455 G HN 0.249 nan 8.290 nan 0.000 0.508 456 I N 0.514 120.947 120.570 -0.228 0.000 2.385 456 I HA 0.241 4.494 4.170 0.137 0.000 0.294 456 I C 0.358 176.390 176.117 -0.142 0.000 0.988 456 I CA -0.930 60.233 61.300 -0.229 0.000 1.265 456 I CB 1.306 39.096 38.000 -0.351 0.000 1.388 456 I HN 0.027 nan 8.210 nan 0.000 0.480 457 D N 5.242 125.583 120.400 -0.098 0.000 2.383 457 D HA -0.024 4.698 4.640 0.137 0.000 0.275 457 D C 1.198 177.449 176.300 -0.082 0.000 1.344 457 D CA 0.392 54.348 54.000 -0.073 0.000 0.984 457 D CB 1.200 41.972 40.800 -0.047 0.000 1.104 457 D HN 0.758 nan 8.370 nan 0.000 0.524 458 G N 4.584 113.333 108.800 -0.085 0.000 2.446 458 G HA2 -0.326 3.716 3.960 0.137 0.000 0.217 458 G HA3 -0.326 3.716 3.960 0.137 0.000 0.217 458 G C 1.444 176.294 174.900 -0.082 0.000 1.168 458 G CA 1.286 46.331 45.100 -0.093 0.000 0.771 458 G HN 0.536 nan 8.290 nan 0.000 0.551 459 K N 1.077 121.440 120.400 -0.061 0.000 2.167 459 K HA 0.428 4.831 4.320 0.137 0.000 0.203 459 K C 2.324 178.898 176.600 -0.044 0.000 1.052 459 K CA 1.341 57.597 56.287 -0.051 0.000 0.956 459 K CB -0.800 31.678 32.500 -0.037 0.000 0.735 459 K HN 0.212 nan 8.250 nan 0.000 0.451 460 A N 1.223 124.020 122.820 -0.039 0.000 1.930 460 A HA 0.009 4.412 4.320 0.137 0.000 0.217 460 A C 2.128 179.692 177.584 -0.034 0.000 1.175 460 A CA 1.216 53.238 52.037 -0.026 0.000 0.627 460 A CB -0.630 18.360 19.000 -0.016 0.000 0.815 460 A HN 0.280 nan 8.150 nan 0.000 0.443 461 L N -0.093 121.094 121.223 -0.061 0.000 2.083 461 L HA -0.114 4.308 4.340 0.137 0.000 0.209 461 L C 2.400 179.211 176.870 -0.098 0.000 1.083 461 L CA 2.744 57.535 54.840 -0.083 0.000 0.752 461 L CB -1.049 40.935 42.059 -0.126 0.000 0.899 461 L HN 0.358 nan 8.230 nan 0.000 0.433 462 T N -0.561 113.929 114.554 -0.105 0.000 2.708 462 T HA -0.135 4.297 4.350 0.137 0.000 0.266 462 T C 1.717 176.383 174.700 -0.057 0.000 1.037 462 T CA 1.463 63.498 62.100 -0.109 0.000 1.146 462 T CB -0.189 68.622 68.868 -0.095 0.000 0.865 462 T HN 0.344 nan 8.240 nan 0.000 0.435 463 E N 0.899 121.079 120.200 -0.033 0.000 2.110 463 E HA -0.072 4.361 4.350 0.137 0.000 0.193 463 E C 2.484 179.092 176.600 0.014 0.000 0.988 463 E CA 1.065 57.461 56.400 -0.007 0.000 0.804 463 E CB -0.746 28.953 29.700 -0.000 0.000 0.745 463 E HN 0.420 nan 8.360 nan 0.000 0.458 464 T N 1.089 115.651 114.554 0.013 0.000 2.746 464 T HA -0.092 4.340 4.350 0.137 0.000 0.267 464 T C 2.102 176.845 174.700 0.072 0.000 1.039 464 T CA 1.169 63.296 62.100 0.046 0.000 1.142 464 T CB -0.141 68.743 68.868 0.028 0.000 0.866 464 T HN -0.027 nan 8.240 nan 0.000 0.444 465 V N 1.495 121.427 119.914 0.029 0.000 2.358 465 V HA -0.112 4.090 4.120 0.137 0.000 0.246 465 V C 2.847 179.003 176.094 0.104 0.000 1.047 465 V CA 1.557 63.897 62.300 0.066 0.000 1.035 465 V CB -1.159 30.649 31.823 -0.026 0.000 0.658 465 V HN 0.506 nan 8.190 nan 0.000 0.452 466 A N 0.305 123.156 122.820 0.052 0.000 1.883 466 A HA -0.308 4.094 4.320 0.137 0.000 0.217 466 A C 2.396 180.017 177.584 0.061 0.000 1.186 466 A CA 2.396 54.463 52.037 0.051 0.000 0.624 466 A CB -0.614 18.401 19.000 0.025 0.000 0.822 466 A HN 0.513 nan 8.150 nan 0.000 0.444 467 R N -2.167 118.375 120.500 0.070 0.000 2.081 467 R HA -0.190 4.232 4.340 0.137 0.000 0.235 467 R C 2.101 178.463 176.300 0.103 0.000 1.131 467 R CA 1.912 58.055 56.100 0.072 0.000 0.960 467 R CB -0.533 29.813 30.300 0.076 0.000 0.856 467 R HN 0.604 nan 8.270 nan 0.000 0.436 468 Y N 1.602 121.923 120.300 0.034 0.000 2.181 468 Y HA -0.172 4.463 4.550 0.142 0.000 0.288 468 Y C 1.708 177.631 175.900 0.038 0.000 1.146 468 Y CA 1.926 60.051 58.100 0.042 0.000 1.164 468 Y CB -0.286 38.202 38.460 0.047 0.000 0.982 468 Y HN 0.166 nan 8.280 nan 0.000 0.515 469 N N -0.158 118.563 118.700 0.035 0.000 2.223 469 N HA -0.174 4.649 4.740 0.137 0.000 0.185 469 N C 2.100 177.562 175.510 -0.080 0.000 1.016 469 N CA 1.549 54.578 53.050 -0.034 0.000 0.863 469 N CB -0.630 37.899 38.487 0.069 0.000 0.983 469 N HN 0.544 nan 8.380 nan 0.000 0.429 470 S N 0.102 115.774 115.700 -0.047 0.000 2.461 470 S HA 0.063 4.615 4.470 0.137 0.000 0.228 470 S C 1.917 176.466 174.600 -0.086 0.000 1.005 470 S CA 0.238 58.409 58.200 -0.048 0.000 0.942 470 S CB -0.306 62.883 63.200 -0.018 0.000 0.776 470 S HN 0.237 nan 8.310 nan 0.000 0.514 471 L N 0.924 122.066 121.223 -0.135 0.000 2.109 471 L HA 0.031 4.454 4.340 0.137 0.000 0.207 471 L C 2.664 179.411 176.870 -0.205 0.000 1.086 471 L CA 0.633 55.381 54.840 -0.153 0.000 0.760 471 L CB -0.830 41.146 42.059 -0.139 0.000 0.910 471 L HN 0.198 nan 8.230 nan 0.000 0.437 472 V N 0.423 120.143 119.914 -0.324 0.000 2.255 472 V HA -0.306 3.897 4.120 0.137 0.000 0.247 472 V C 2.818 178.834 176.094 -0.130 0.000 1.051 472 V CA 2.257 64.397 62.300 -0.266 0.000 1.018 472 V CB -0.683 30.961 31.823 -0.299 0.000 0.641 472 V HN 0.657 nan 8.190 nan 0.000 0.445 473 S N -0.212 115.427 115.700 -0.102 0.000 2.383 473 S HA -0.212 4.340 4.470 0.137 0.000 0.229 473 S C 2.006 176.577 174.600 -0.049 0.000 1.030 473 S CA 1.803 59.969 58.200 -0.057 0.000 1.002 473 S CB -0.650 62.526 63.200 -0.039 0.000 0.829 473 S HN 0.517 nan 8.310 nan 0.000 0.467 474 S N 0.968 116.634 115.700 -0.057 0.000 2.402 474 S HA 0.275 4.827 4.470 0.137 0.000 0.229 474 S C 1.743 176.317 174.600 -0.043 0.000 1.021 474 S CA 0.975 59.148 58.200 -0.044 0.000 0.974 474 S CB -0.756 62.417 63.200 -0.045 0.000 0.800 474 S HN 1.231 nan 8.310 nan 0.000 0.484 475 G N 1.312 110.079 108.800 -0.055 0.000 2.176 475 G HA2 -0.206 3.836 3.960 0.137 0.000 0.232 475 G HA3 -0.206 3.836 3.960 0.137 0.000 0.232 475 G C -0.101 174.776 174.900 -0.038 0.000 0.986 475 G CA 0.256 45.331 45.100 -0.043 0.000 0.643 475 G HN 0.590 nan 8.290 nan 0.000 0.522 476 K N 0.460 120.833 120.400 -0.045 0.000 2.535 476 K HA 0.554 4.956 4.320 0.137 0.000 0.251 476 K C -2.034 174.547 176.600 -0.031 0.000 0.942 476 K CA -0.903 55.366 56.287 -0.030 0.000 0.798 476 K CB 1.811 34.297 32.500 -0.022 0.000 1.267 476 K HN 0.037 nan 8.250 nan 0.000 0.434 477 D N 2.917 123.313 120.400 -0.007 0.000 2.422 477 D HA 0.081 4.804 4.640 0.137 0.000 0.227 477 D C 0.651 176.950 176.300 -0.001 0.000 1.190 477 D CA -0.196 53.815 54.000 0.019 0.000 0.905 477 D CB 0.985 41.841 40.800 0.094 0.000 1.034 477 D HN 0.598 nan 8.370 nan 0.000 0.507 478 T N -0.095 114.442 114.554 -0.028 0.000 3.129 478 T HA 0.002 4.434 4.350 0.137 0.000 0.251 478 T C 0.882 175.508 174.700 -0.124 0.000 1.117 478 T CA 0.161 62.226 62.100 -0.059 0.000 1.034 478 T CB 0.213 69.049 68.868 -0.053 0.000 0.968 478 T HN 0.142 nan 8.240 nan 0.000 0.526 479 D N 0.593 120.903 120.400 -0.150 0.000 2.197 479 D HA 0.185 4.908 4.640 0.137 0.000 0.212 479 D C 0.808 176.631 176.300 -0.795 0.000 0.963 479 D CA 0.803 54.550 54.000 -0.422 0.000 0.864 479 D CB 0.004 40.623 40.800 -0.302 0.000 1.009 479 D HN 0.527 nan 8.370 nan 0.000 0.479 480 F N -0.069 119.897 119.950 0.026 0.000 2.798 480 F HA 0.217 4.832 4.527 0.147 0.000 0.328 480 F C 0.144 175.950 175.800 0.010 0.000 1.098 480 F CA -0.253 57.754 58.000 0.011 0.000 1.172 480 F CB 0.723 39.716 39.000 -0.012 0.000 1.072 480 F HN -0.302 nan 8.300 nan 0.000 0.555 481 E N 1.235 121.490 120.200 0.091 0.000 2.476 481 E HA -0.279 4.153 4.350 0.137 0.000 0.251 481 E C 0.514 177.166 176.600 0.087 0.000 1.130 481 E CA 0.136 56.577 56.400 0.068 0.000 0.736 481 E CB -0.919 28.805 29.700 0.040 0.000 1.298 481 E HN 0.429 nan 8.360 nan 0.000 0.400 482 R N 1.597 122.169 120.500 0.119 0.000 2.484 482 R HA 0.039 4.461 4.340 0.137 0.000 0.293 482 R C -1.309 175.031 176.300 0.067 0.000 1.023 482 R CA -0.619 55.536 56.100 0.093 0.000 1.037 482 R CB 0.604 30.981 30.300 0.127 0.000 0.951 482 R HN -0.074 nan 8.270 nan 0.000 0.418 483 P HA -0.032 nan 4.420 nan 0.000 0.240 483 P C -0.761 176.556 177.300 0.027 0.000 1.190 483 P CA 0.583 63.701 63.100 0.030 0.000 0.781 483 P CB 0.256 31.969 31.700 0.022 0.000 0.931 484 N N 0.774 119.496 118.700 0.037 0.000 2.410 484 N HA 0.275 5.097 4.740 0.137 0.000 0.287 484 N C -1.323 174.221 175.510 0.056 0.000 1.044 484 N CA -0.444 52.626 53.050 0.034 0.000 0.881 484 N CB 1.477 39.981 38.487 0.028 0.000 1.405 484 N HN -0.115 nan 8.380 nan 0.000 0.490 485 L N 5.709 126.957 121.223 0.041 0.000 2.470 485 L HA 0.410 4.833 4.340 0.137 0.000 0.253 485 L C -1.396 175.494 176.870 0.032 0.000 1.163 485 L CA -1.075 53.793 54.840 0.047 0.000 0.932 485 L CB 1.778 43.814 42.059 -0.039 0.000 1.213 485 L HN 0.424 nan 8.230 nan 0.000 0.485 486 P HA 0.021 nan 4.420 nan 0.000 0.230 486 P C -0.158 177.171 177.300 0.048 0.000 1.168 486 P CA 0.481 63.607 63.100 0.044 0.000 0.793 486 P CB 0.586 32.311 31.700 0.041 0.000 0.851 487 R N -1.227 119.320 120.500 0.079 0.000 2.663 487 R HA 0.733 5.156 4.340 0.137 0.000 0.267 487 R C -1.218 175.154 176.300 0.119 0.000 1.038 487 R CA -0.986 55.163 56.100 0.082 0.000 0.886 487 R CB 0.873 31.222 30.300 0.081 0.000 1.249 487 R HN -0.174 nan 8.270 nan 0.000 0.463 488 A N 2.343 125.220 122.820 0.095 0.000 2.340 488 A HA 0.497 4.900 4.320 0.137 0.000 0.268 488 A C -0.078 177.615 177.584 0.181 0.000 1.100 488 A CA -0.741 51.367 52.037 0.118 0.000 0.803 488 A CB 0.341 19.382 19.000 0.069 0.000 1.043 488 A HN 0.622 nan 8.150 nan 0.000 0.488 489 L N 2.843 124.215 121.223 0.248 0.000 2.352 489 L HA 0.305 4.727 4.340 0.137 0.000 0.272 489 L C 0.715 177.759 176.870 0.291 0.000 1.109 489 L CA 0.041 55.049 54.840 0.279 0.000 0.952 489 L CB -0.582 41.665 42.059 0.314 0.000 1.314 489 L HN 1.009 nan 8.230 nan 0.000 0.427 490 N N 0.675 119.490 118.700 0.193 0.000 2.162 490 N HA 0.051 4.873 4.740 0.137 0.000 0.232 490 N C -0.270 175.270 175.510 0.049 0.000 1.361 490 N CA -0.458 52.685 53.050 0.155 0.000 0.786 490 N CB 0.835 39.397 38.487 0.125 0.000 1.290 490 N HN 0.464 nan 8.380 nan 0.000 0.505 491 E N 1.208 121.407 120.200 -0.001 0.000 2.176 491 E HA 0.453 4.886 4.350 0.137 0.000 0.267 491 E C 0.722 177.255 176.600 -0.112 0.000 0.893 491 E CA 0.063 56.445 56.400 -0.031 0.000 0.761 491 E CB 1.503 31.210 29.700 0.012 0.000 1.133 491 E HN 0.316 nan 8.360 nan 0.000 0.409 492 G N 4.571 113.296 108.800 -0.124 0.000 2.556 492 G HA2 -0.313 3.729 3.960 0.137 0.000 0.283 492 G HA3 -0.313 3.729 3.960 0.137 0.000 0.283 492 G C -0.061 174.634 174.900 -0.341 0.000 1.177 492 G CA 0.152 45.161 45.100 -0.151 0.000 0.978 492 G HN 0.638 nan 8.290 nan 0.000 0.554 493 N N -0.302 118.202 118.700 -0.327 0.000 2.447 493 N HA 0.671 5.493 4.740 0.137 0.000 0.271 493 N C -0.618 174.431 175.510 -0.768 0.000 1.226 493 N CA -0.182 52.564 53.050 -0.507 0.000 0.980 493 N CB 0.410 38.663 38.487 -0.390 0.000 1.206 493 N HN 0.454 nan 8.380 nan 0.000 0.558 494 Y N -0.423 119.664 120.300 -0.355 0.000 2.487 494 Y HA 0.473 5.104 4.550 0.135 0.000 0.337 494 Y C -0.535 174.956 175.900 -0.682 0.000 1.076 494 Y CA -0.452 57.443 58.100 -0.341 0.000 1.115 494 Y CB 1.017 39.348 38.460 -0.214 0.000 1.235 494 Y HN 0.361 nan 8.280 nan 0.000 0.468 495 Y N -0.076 120.039 120.300 -0.308 0.000 2.545 495 Y HA 0.776 5.408 4.550 0.137 0.000 0.348 495 Y C -0.454 175.170 175.900 -0.460 0.000 1.002 495 Y CA -1.388 56.429 58.100 -0.472 0.000 1.039 495 Y CB 2.134 40.041 38.460 -0.922 0.000 1.271 495 Y HN 0.633 nan 8.280 nan 0.000 0.467 496 A N 2.602 125.367 122.820 -0.091 0.000 2.414 496 A HA 0.881 5.284 4.320 0.137 0.000 0.306 496 A C -1.478 176.188 177.584 0.137 0.000 1.054 496 A CA -0.655 51.394 52.037 0.020 0.000 0.724 496 A CB 0.880 19.901 19.000 0.036 0.000 1.267 496 A HN 0.691 nan 8.150 nan 0.000 0.418 497 I N 1.541 122.223 120.570 0.186 0.000 2.439 497 I HA 0.268 4.521 4.170 0.137 0.000 0.285 497 I C 0.059 176.178 176.117 0.004 0.000 1.021 497 I CA -0.280 61.088 61.300 0.113 0.000 1.091 497 I CB 1.929 39.970 38.000 0.069 0.000 1.242 497 I HN 0.819 nan 8.210 nan 0.000 0.439 498 E N 6.470 126.597 120.200 -0.122 0.000 2.324 498 E HA 0.376 4.808 4.350 0.137 0.000 0.271 498 E C -0.977 175.427 176.600 -0.327 0.000 1.028 498 E CA -0.363 55.721 56.400 -0.526 0.000 0.890 498 E CB 1.058 30.462 29.700 -0.494 0.000 1.004 498 E HN 0.484 nan 8.360 nan 0.000 0.431 499 V N 1.036 120.759 119.914 -0.318 0.000 3.040 499 V HA 0.839 5.041 4.120 0.137 0.000 0.312 499 V C -0.354 175.641 176.094 -0.164 0.000 1.115 499 V CA -0.624 61.559 62.300 -0.194 0.000 0.998 499 V CB 1.933 33.672 31.823 -0.141 0.000 1.042 499 V HN 0.661 nan 8.190 nan 0.000 0.433 500 T N 2.326 116.809 114.554 -0.119 0.000 2.802 500 T HA 0.653 5.085 4.350 0.137 0.000 0.311 500 T C -3.179 171.501 174.700 -0.033 0.000 1.405 500 T CA -0.988 61.058 62.100 -0.090 0.000 1.016 500 T CB 2.397 71.184 68.868 -0.134 0.000 1.352 500 T HN 0.732 nan 8.240 nan 0.000 0.498 501 P HA 0.565 nan 4.420 nan 0.000 0.274 501 P C -0.803 176.634 177.300 0.228 0.000 1.231 501 P CA -0.024 63.165 63.100 0.149 0.000 0.790 501 P CB 0.847 32.702 31.700 0.258 0.000 0.951 502 G N -0.041 108.905 108.800 0.243 0.000 2.690 502 G HA2 0.469 4.511 3.960 0.137 0.000 0.293 502 G HA3 0.469 4.511 3.960 0.137 0.000 0.293 502 G C -1.205 173.835 174.900 0.233 0.000 1.399 502 G CA -0.638 44.625 45.100 0.271 0.000 0.890 502 G HN 0.304 nan 8.290 nan 0.000 0.485 503 V N 0.832 120.865 119.914 0.197 0.000 2.585 503 V HA 0.196 4.398 4.120 0.137 0.000 0.296 503 V C 0.925 177.134 176.094 0.191 0.000 1.035 503 V CA 0.668 63.043 62.300 0.124 0.000 1.084 503 V CB 0.965 32.822 31.823 0.057 0.000 0.953 503 V HN 0.998 nan 8.190 nan 0.000 0.483 504 H N 2.569 121.679 119.070 0.066 0.000 2.348 504 H HA 0.316 4.991 4.556 0.198 0.000 0.233 504 H C 0.195 175.574 175.328 0.084 0.000 0.889 504 H CA 0.674 56.786 56.048 0.106 0.000 1.034 504 H CB 0.615 30.514 29.762 0.227 0.000 1.393 504 H HN 0.785 nan 8.280 nan 0.000 0.422 505 H N -0.312 118.681 119.070 -0.128 0.000 2.954 505 H HA 0.435 5.068 4.556 0.129 0.000 0.361 505 H C -1.238 173.948 175.328 -0.236 0.000 1.122 505 H CA -0.294 55.608 56.048 -0.244 0.000 1.217 505 H CB 1.418 31.031 29.762 -0.249 0.000 1.776 505 H HN 0.229 nan 8.280 nan 0.000 0.533 506 T N 3.532 117.739 114.554 -0.577 0.000 2.853 506 T HA 0.188 4.620 4.350 0.137 0.000 0.317 506 T C 0.933 175.533 174.700 -0.167 0.000 1.059 506 T CA -0.864 60.966 62.100 -0.450 0.000 0.954 506 T CB 0.633 68.909 68.868 -0.987 0.000 0.994 506 T HN 0.517 nan 8.240 nan 0.000 0.479 507 M N 2.524 122.187 119.600 0.105 0.000 2.460 507 M HA 0.198 4.761 4.480 0.137 0.000 0.263 507 M C 1.513 177.908 176.300 0.157 0.000 1.071 507 M CA 0.575 55.998 55.300 0.205 0.000 1.096 507 M CB -0.408 32.308 32.600 0.194 0.000 1.408 507 M HN 0.829 nan 8.290 nan 0.000 0.463 508 G N -1.211 107.682 108.800 0.155 0.000 2.522 508 G HA2 0.655 4.698 3.960 0.137 0.000 0.304 508 G HA3 0.655 4.698 3.960 0.137 0.000 0.304 508 G C -0.047 174.935 174.900 0.136 0.000 1.210 508 G CA -0.143 45.049 45.100 0.153 0.000 0.960 508 G HN 0.477 nan 8.290 nan 0.000 0.497 509 G N -2.142 106.711 108.800 0.088 0.000 2.360 509 G HA2 0.431 4.473 3.960 0.137 0.000 0.276 509 G HA3 0.431 4.473 3.960 0.137 0.000 0.276 509 G C -1.036 173.871 174.900 0.012 0.000 1.256 509 G CA -0.098 45.040 45.100 0.063 0.000 0.890 509 G HN 1.047 nan 8.290 nan 0.000 0.486 510 V N 1.610 121.520 119.914 -0.007 0.000 2.740 510 V HA 0.259 4.461 4.120 0.137 0.000 0.303 510 V C 1.115 177.187 176.094 -0.037 0.000 1.054 510 V CA 0.343 62.628 62.300 -0.025 0.000 1.106 510 V CB 1.062 32.868 31.823 -0.028 0.000 0.957 510 V HN 0.586 nan 8.190 nan 0.000 0.486 511 M N 6.071 125.649 119.600 -0.038 0.000 2.227 511 M HA 0.390 4.952 4.480 0.137 0.000 0.349 511 M C -0.328 175.942 176.300 -0.051 0.000 1.443 511 M CA 0.419 55.694 55.300 -0.042 0.000 1.110 511 M CB 0.048 32.628 32.600 -0.033 0.000 1.773 511 M HN 0.653 nan 8.290 nan 0.000 0.463 512 I N -0.139 120.396 120.570 -0.058 0.000 2.846 512 I HA 0.681 4.933 4.170 0.137 0.000 0.307 512 I C -0.643 175.460 176.117 -0.023 0.000 1.053 512 I CA -1.142 60.130 61.300 -0.047 0.000 1.050 512 I CB 1.869 39.841 38.000 -0.046 0.000 1.239 512 I HN 0.509 nan 8.210 nan 0.000 0.439 513 D N 0.784 121.187 120.400 0.005 0.000 2.529 513 D HA 0.209 4.932 4.640 0.137 0.000 0.273 513 D C 1.072 177.427 176.300 0.092 0.000 1.197 513 D CA -0.088 53.933 54.000 0.034 0.000 1.070 513 D CB 0.459 41.272 40.800 0.021 0.000 1.134 513 D HN 0.759 nan 8.370 nan 0.000 0.590 514 T N -3.279 111.334 114.554 0.099 0.000 3.113 514 T HA -0.032 4.400 4.350 0.137 0.000 0.263 514 T C 0.905 175.673 174.700 0.113 0.000 1.143 514 T CA 0.399 62.576 62.100 0.128 0.000 1.090 514 T CB -0.182 68.736 68.868 0.082 0.000 0.922 514 T HN 0.192 nan 8.240 nan 0.000 0.521 515 K N 0.937 121.407 120.400 0.117 0.000 2.372 515 K HA 0.627 5.029 4.320 0.137 0.000 0.200 515 K C 1.225 177.953 176.600 0.213 0.000 1.022 515 K CA 0.302 56.672 56.287 0.137 0.000 1.125 515 K CB -0.141 32.444 32.500 0.140 0.000 0.855 515 K HN 0.469 nan 8.250 nan 0.000 0.524 516 A N 1.024 123.974 122.820 0.217 0.000 2.945 516 A HA -0.232 4.171 4.320 0.137 0.000 0.251 516 A C -0.323 177.373 177.584 0.187 0.000 1.355 516 A CA 0.856 53.037 52.037 0.240 0.000 0.905 516 A CB -2.226 16.958 19.000 0.307 0.000 1.104 516 A HN 0.447 nan 8.150 nan 0.000 0.733 517 E N -0.001 120.224 120.200 0.041 0.000 2.289 517 E HA 0.420 4.853 4.350 0.137 0.000 0.278 517 E C 0.113 176.614 176.600 -0.166 0.000 1.032 517 E CA -0.513 55.749 56.400 -0.230 0.000 0.854 517 E CB 1.450 31.013 29.700 -0.228 0.000 1.046 517 E HN 0.306 nan 8.360 nan 0.000 0.409 518 V N 4.837 124.618 119.914 -0.222 0.000 2.614 518 V HA 0.111 4.313 4.120 0.137 0.000 0.291 518 V C 0.310 176.329 176.094 -0.125 0.000 1.049 518 V CA 0.388 62.606 62.300 -0.137 0.000 1.038 518 V CB 0.574 32.322 31.823 -0.125 0.000 0.980 518 V HN 0.665 nan 8.190 nan 0.000 0.481 519 M N 4.114 123.664 119.600 -0.083 0.000 2.664 519 M HA 0.466 5.028 4.480 0.137 0.000 0.314 519 M C -0.109 176.158 176.300 -0.054 0.000 1.200 519 M CA -0.773 54.486 55.300 -0.067 0.000 0.916 519 M CB 2.072 34.642 32.600 -0.049 0.000 1.717 519 M HN 0.827 nan 8.290 nan 0.000 0.470 520 N N 0.742 119.414 118.700 -0.047 0.000 2.495 520 N HA 0.472 5.294 4.740 0.137 0.000 0.294 520 N C 0.514 176.005 175.510 -0.031 0.000 1.276 520 N CA -0.264 52.763 53.050 -0.039 0.000 0.973 520 N CB 0.060 38.525 38.487 -0.036 0.000 1.143 520 N HN 0.682 nan 8.380 nan 0.000 0.589 521 A N -0.492 122.312 122.820 -0.028 0.000 1.933 521 A HA -0.125 4.277 4.320 0.137 0.000 0.218 521 A C 1.420 178.992 177.584 -0.019 0.000 1.175 521 A CA 1.432 53.455 52.037 -0.023 0.000 0.628 521 A CB -0.621 18.365 19.000 -0.023 0.000 0.814 521 A HN 0.597 nan 8.150 nan 0.000 0.444 522 K N -0.708 119.680 120.400 -0.019 0.000 2.569 522 K HA 0.134 4.537 4.320 0.137 0.000 0.193 522 K C -0.018 176.573 176.600 -0.015 0.000 1.026 522 K CA 0.237 56.514 56.287 -0.015 0.000 1.093 522 K CB -0.016 32.476 32.500 -0.014 0.000 0.849 522 K HN 0.346 nan 8.250 nan 0.000 0.509 523 K N 0.103 120.492 120.400 -0.018 0.000 3.129 523 K HA -0.212 4.190 4.320 0.137 0.000 0.273 523 K C -1.003 175.585 176.600 -0.020 0.000 1.123 523 K CA 0.718 56.994 56.287 -0.018 0.000 0.800 523 K CB -2.232 30.261 32.500 -0.011 0.000 1.238 523 K HN 0.422 nan 8.250 nan 0.000 0.492 524 Q N -0.218 119.567 119.800 -0.024 0.000 2.257 524 Q HA 0.472 4.895 4.340 0.137 0.000 0.255 524 Q C -0.047 175.928 176.000 -0.042 0.000 0.920 524 Q CA -0.998 54.790 55.803 -0.026 0.000 0.927 524 Q CB 1.931 30.656 28.738 -0.021 0.000 1.229 524 Q HN -0.003 nan 8.270 nan 0.000 0.433 525 V N 3.515 123.401 119.914 -0.046 0.000 2.599 525 V HA -0.023 4.179 4.120 0.137 0.000 0.300 525 V C 0.146 176.185 176.094 -0.092 0.000 1.034 525 V CA 0.091 62.343 62.300 -0.080 0.000 1.115 525 V CB 0.117 31.893 31.823 -0.078 0.000 0.934 525 V HN 0.637 nan 8.190 nan 0.000 0.485 526 I N 6.829 127.320 120.570 -0.131 0.000 2.297 526 I HA 0.512 4.765 4.170 0.137 0.000 0.291 526 I C -2.432 173.574 176.117 -0.184 0.000 1.033 526 I CA -2.350 58.878 61.300 -0.120 0.000 1.253 526 I CB 1.253 39.196 38.000 -0.094 0.000 1.396 526 I HN 0.372 nan 8.210 nan 0.000 0.476 527 P HA 0.245 nan 4.420 nan 0.000 0.267 527 P C 0.846 178.007 177.300 -0.233 0.000 1.209 527 P CA 0.665 63.677 63.100 -0.146 0.000 0.763 527 P CB 0.740 32.498 31.700 0.096 0.000 0.816 528 G N 2.456 110.821 108.800 -0.725 0.000 2.176 528 G HA2 -0.223 3.820 3.960 0.137 0.000 0.253 528 G HA3 -0.223 3.820 3.960 0.137 0.000 0.253 528 G C -0.244 174.484 174.900 -0.286 0.000 0.979 528 G CA -0.375 44.412 45.100 -0.521 0.000 0.641 528 G HN 0.557 nan 8.290 nan 0.000 0.530 529 L N 0.774 121.738 121.223 -0.433 0.000 2.287 529 L HA 0.734 5.156 4.340 0.137 0.000 0.287 529 L C -0.378 176.204 176.870 -0.480 0.000 1.022 529 L CA -1.044 53.631 54.840 -0.275 0.000 0.814 529 L CB 0.921 42.871 42.059 -0.181 0.000 1.217 529 L HN 0.148 nan 8.230 nan 0.000 0.420 530 Y N 2.015 122.274 120.300 -0.067 0.000 2.562 530 Y HA 0.730 5.362 4.550 0.136 0.000 0.343 530 Y C 0.591 176.479 175.900 -0.021 0.000 1.025 530 Y CA -0.761 57.313 58.100 -0.043 0.000 1.082 530 Y CB 2.289 40.730 38.460 -0.031 0.000 1.264 530 Y HN 0.511 nan 8.280 nan 0.000 0.478 531 G N 0.172 109.054 108.800 0.137 0.000 2.662 531 G HA2 0.734 4.776 3.960 0.137 0.000 0.302 531 G HA3 0.734 4.776 3.960 0.137 0.000 0.302 531 G C -1.880 173.064 174.900 0.074 0.000 1.389 531 G CA -0.797 44.344 45.100 0.069 0.000 0.998 531 G HN 0.815 nan 8.290 nan 0.000 0.502 532 A N 0.725 123.583 122.820 0.063 0.000 2.517 532 A HA 1.064 5.466 4.320 0.137 0.000 0.297 532 A C 0.349 177.969 177.584 0.061 0.000 1.050 532 A CA 0.416 52.501 52.037 0.079 0.000 0.694 532 A CB 1.331 20.422 19.000 0.152 0.000 1.277 532 A HN 2.706 nan 8.150 nan 0.000 0.400 533 G N 0.807 109.632 108.800 0.042 0.000 2.472 533 G HA2 -0.076 3.967 3.960 0.137 0.000 0.205 533 G HA3 -0.076 3.967 3.960 0.137 0.000 0.205 533 G C 0.677 175.600 174.900 0.038 0.000 1.270 533 G CA 0.588 45.732 45.100 0.074 0.000 0.974 533 G HN 1.319 nan 8.290 nan 0.000 0.542 534 E N -0.676 119.549 120.200 0.041 0.000 2.265 534 E HA -0.025 4.408 4.350 0.137 0.000 0.196 534 E C 2.448 179.019 176.600 -0.048 0.000 0.996 534 E CA 1.587 57.962 56.400 -0.042 0.000 0.832 534 E CB -0.088 29.500 29.700 -0.185 0.000 0.756 534 E HN 0.728 nan 8.360 nan 0.000 0.491 535 V N 1.226 121.133 119.914 -0.011 0.000 2.720 535 V HA -0.128 4.075 4.120 0.137 0.000 0.256 535 V C 1.173 177.267 176.094 -0.000 0.000 1.082 535 V CA 1.667 63.972 62.300 0.009 0.000 1.101 535 V CB -0.519 31.312 31.823 0.014 0.000 0.693 535 V HN 0.483 nan 8.190 nan 0.000 0.479 536 T N -1.407 113.128 114.554 -0.032 0.000 2.899 536 T HA 0.624 5.056 4.350 0.137 0.000 0.284 536 T C 0.139 174.811 174.700 -0.046 0.000 1.004 536 T CA 0.003 62.065 62.100 -0.064 0.000 1.043 536 T CB 1.523 70.295 68.868 -0.160 0.000 1.013 536 T HN 0.446 nan 8.240 nan 0.000 0.518 537 G N -1.703 107.070 108.800 -0.046 0.000 2.511 537 G HA2 0.603 4.645 3.960 0.137 0.000 0.318 537 G HA3 0.603 4.645 3.960 0.137 0.000 0.318 537 G C 0.693 175.552 174.900 -0.069 0.000 1.210 537 G CA -0.475 44.617 45.100 -0.014 0.000 0.969 537 G HN 1.776 nan 8.290 nan 0.000 0.484 538 G N -1.449 107.318 108.800 -0.056 0.000 2.254 538 G HA2 -0.261 3.781 3.960 0.137 0.000 0.225 538 G HA3 -0.261 3.781 3.960 0.137 0.000 0.225 538 G C 1.258 176.057 174.900 -0.168 0.000 1.003 538 G CA 0.798 45.845 45.100 -0.089 0.000 0.622 538 G HN 1.183 nan 8.290 nan 0.000 0.507 539 V N 0.260 120.000 119.914 -0.289 0.000 2.346 539 V HA 0.023 4.225 4.120 0.137 0.000 0.244 539 V C 1.987 177.768 176.094 -0.522 0.000 1.037 539 V CA 2.584 64.596 62.300 -0.481 0.000 1.029 539 V CB -0.518 30.824 31.823 -0.803 0.000 0.663 539 V HN 0.600 nan 8.190 nan 0.000 0.454 540 H N -0.636 118.383 119.070 -0.084 0.000 2.586 540 H HA 0.456 5.099 4.556 0.145 0.000 0.273 540 H C 1.580 176.819 175.328 -0.148 0.000 0.997 540 H CA 0.352 56.333 56.048 -0.111 0.000 1.177 540 H CB 0.271 29.973 29.762 -0.101 0.000 1.471 540 H HN 0.488 nan 8.280 nan 0.000 0.538 541 G N 1.427 110.181 108.800 -0.077 0.000 2.634 541 G HA2 -0.451 3.591 3.960 0.137 0.000 0.309 541 G HA3 -0.451 3.591 3.960 0.137 0.000 0.309 541 G C 1.359 176.046 174.900 -0.355 0.000 1.265 541 G CA 0.738 45.728 45.100 -0.182 0.000 0.998 541 G HN 0.531 nan 8.290 nan 0.000 0.551 542 A N -0.077 122.405 122.820 -0.562 0.000 2.178 542 A HA 0.504 4.906 4.320 0.137 0.000 0.211 542 A C 0.956 178.333 177.584 -0.344 0.000 1.157 542 A CA 1.769 53.278 52.037 -0.880 0.000 0.780 542 A CB -0.114 18.340 19.000 -0.909 0.000 0.828 542 A HN 1.559 nan 8.150 nan 0.000 0.476 543 N N -0.847 117.721 118.700 -0.221 0.000 2.578 543 N HA 0.233 5.056 4.740 0.137 0.000 0.282 543 N C -0.937 174.462 175.510 -0.185 0.000 1.119 543 N CA -0.434 52.517 53.050 -0.165 0.000 0.948 543 N CB 1.016 39.424 38.487 -0.132 0.000 1.546 543 N HN 0.248 nan 8.380 nan 0.000 0.525 544 R N 3.501 123.838 120.500 -0.272 0.000 2.539 544 R HA 0.405 4.827 4.340 0.137 0.000 0.275 544 R C -0.455 175.593 176.300 -0.421 0.000 1.077 544 R CA -0.336 55.533 56.100 -0.384 0.000 1.097 544 R CB 0.556 30.417 30.300 -0.732 0.000 1.018 544 R HN 0.535 nan 8.270 nan 0.000 0.483 545 L N 2.702 123.747 121.223 -0.295 0.000 2.350 545 L HA 0.302 4.724 4.340 0.137 0.000 0.275 545 L C 0.998 177.726 176.870 -0.236 0.000 1.099 545 L CA -0.561 54.145 54.840 -0.224 0.000 0.808 545 L CB 1.343 43.345 42.059 -0.095 0.000 1.149 545 L HN 0.836 nan 8.230 nan 0.000 0.442 546 G N 0.588 109.312 108.800 -0.127 0.000 2.353 546 G HA2 0.327 4.369 3.960 0.137 0.000 0.239 546 G HA3 0.327 4.369 3.960 0.137 0.000 0.239 546 G C 0.953 175.856 174.900 0.006 0.000 1.295 546 G CA 0.493 45.593 45.100 -0.001 0.000 0.884 546 G HN 1.057 nan 8.290 nan 0.000 0.537 547 G N 2.093 110.907 108.800 0.022 0.000 2.253 547 G HA2 -0.315 3.728 3.960 0.137 0.000 0.251 547 G HA3 -0.315 3.728 3.960 0.137 0.000 0.251 547 G C 1.209 176.133 174.900 0.039 0.000 0.998 547 G CA 0.648 45.780 45.100 0.053 0.000 0.621 547 G HN 0.676 nan 8.290 nan 0.000 0.524 548 N N 0.669 119.355 118.700 -0.022 0.000 2.422 548 N HA 0.359 5.181 4.740 0.137 0.000 0.181 548 N C 2.284 177.831 175.510 0.061 0.000 1.080 548 N CA 1.396 54.469 53.050 0.037 0.000 0.893 548 N CB -0.189 38.330 38.487 0.052 0.000 0.973 548 N HN 0.701 nan 8.380 nan 0.000 0.456 549 A N 0.599 123.368 122.820 -0.085 0.000 1.930 549 A HA 0.033 4.435 4.320 0.137 0.000 0.215 549 A C 1.934 179.590 177.584 0.119 0.000 1.176 549 A CA 0.550 52.580 52.037 -0.012 0.000 0.632 549 A CB -0.186 18.726 19.000 -0.146 0.000 0.819 549 A HN 0.081 nan 8.150 nan 0.000 0.445 550 I N -0.042 120.591 120.570 0.104 0.000 2.286 550 I HA -0.161 4.091 4.170 0.137 0.000 0.248 550 I C 2.695 178.903 176.117 0.152 0.000 1.115 550 I CA 1.769 63.148 61.300 0.132 0.000 1.392 550 I CB -1.335 36.739 38.000 0.124 0.000 1.065 550 I HN 0.387 nan 8.210 nan 0.000 0.418 551 S N 0.774 116.562 115.700 0.148 0.000 2.353 551 S HA -0.254 4.298 4.470 0.137 0.000 0.222 551 S C 1.928 176.642 174.600 0.191 0.000 1.035 551 S CA 2.064 60.356 58.200 0.152 0.000 1.025 551 S CB -0.306 62.977 63.200 0.139 0.000 0.902 551 S HN 0.516 nan 8.310 nan 0.000 0.440 552 D N 1.694 122.248 120.400 0.256 0.000 2.127 552 D HA -0.176 4.546 4.640 0.137 0.000 0.190 552 D C 2.019 178.529 176.300 0.349 0.000 1.000 552 D CA 2.191 56.408 54.000 0.362 0.000 0.839 552 D CB -0.733 40.293 40.800 0.376 0.000 0.955 552 D HN 0.672 nan 8.370 nan 0.000 0.446 553 I N -1.853 118.872 120.570 0.257 0.000 2.286 553 I HA -0.192 4.060 4.170 0.137 0.000 0.248 553 I C 1.988 178.239 176.117 0.224 0.000 1.115 553 I CA 0.788 62.226 61.300 0.229 0.000 1.392 553 I CB -0.457 37.656 38.000 0.188 0.000 1.065 553 I HN -0.056 nan 8.210 nan 0.000 0.418 554 I N 1.977 122.673 120.570 0.211 0.000 2.202 554 I HA -0.188 4.064 4.170 0.137 0.000 0.242 554 I C 2.730 178.925 176.117 0.131 0.000 1.091 554 I CA 1.646 63.081 61.300 0.226 0.000 1.368 554 I CB -1.877 36.270 38.000 0.244 0.000 1.058 554 I HN 0.284 nan 8.210 nan 0.000 0.410 555 T N 1.225 115.823 114.554 0.074 0.000 2.652 555 T HA -0.170 4.262 4.350 0.137 0.000 0.267 555 T C 1.837 176.419 174.700 -0.197 0.000 1.039 555 T CA 1.698 63.734 62.100 -0.106 0.000 1.153 555 T CB -0.393 68.357 68.868 -0.196 0.000 0.863 555 T HN 0.114 nan 8.240 nan 0.000 0.428 556 F N 1.019 120.955 119.950 -0.022 0.000 2.259 556 F HA 0.157 4.767 4.527 0.137 0.000 0.298 556 F C 2.598 178.393 175.800 -0.008 0.000 1.088 556 F CA 0.661 58.643 58.000 -0.030 0.000 1.358 556 F CB -0.830 38.161 39.000 -0.016 0.000 1.040 556 F HN 0.216 nan 8.300 nan 0.000 0.505 557 G N -0.066 108.844 108.800 0.184 0.000 2.433 557 G HA2 -0.286 3.757 3.960 0.137 0.000 0.216 557 G HA3 -0.286 3.757 3.960 0.137 0.000 0.216 557 G C 1.742 176.670 174.900 0.047 0.000 1.186 557 G CA 0.819 45.999 45.100 0.134 0.000 0.779 557 G HN 0.227 nan 8.290 nan 0.000 0.543 558 R N -0.126 120.351 120.500 -0.039 0.000 2.096 558 R HA -0.043 4.379 4.340 0.137 0.000 0.240 558 R C 2.423 178.602 176.300 -0.201 0.000 1.139 558 R CA 1.510 57.459 56.100 -0.252 0.000 0.952 558 R CB -0.395 29.516 30.300 -0.648 0.000 0.854 558 R HN 0.371 nan 8.270 nan 0.000 0.436 559 L N 0.377 121.506 121.223 -0.156 0.000 2.056 559 L HA -0.050 4.372 4.340 0.137 0.000 0.207 559 L C 2.201 179.026 176.870 -0.075 0.000 1.078 559 L CA 2.191 56.962 54.840 -0.115 0.000 0.749 559 L CB -1.251 40.720 42.059 -0.147 0.000 0.901 559 L HN 0.332 nan 8.230 nan 0.000 0.433 560 A N 0.359 123.163 122.820 -0.027 0.000 1.908 560 A HA -0.155 4.248 4.320 0.137 0.000 0.218 560 A C 2.379 179.821 177.584 -0.238 0.000 1.181 560 A CA 1.761 53.742 52.037 -0.092 0.000 0.627 560 A CB -1.429 17.587 19.000 0.028 0.000 0.818 560 A HN 0.543 nan 8.150 nan 0.000 0.445 561 G N -0.258 108.469 108.800 -0.123 0.000 2.418 561 G HA2 -0.220 3.823 3.960 0.137 0.000 0.217 561 G HA3 -0.220 3.823 3.960 0.137 0.000 0.217 561 G C 1.409 176.236 174.900 -0.121 0.000 1.158 561 G CA 1.011 46.047 45.100 -0.107 0.000 0.771 561 G HN 0.710 nan 8.290 nan 0.000 0.545 562 E N 0.427 120.560 120.200 -0.112 0.000 2.047 562 E HA -0.085 4.347 4.350 0.137 0.000 0.191 562 E C 2.352 178.900 176.600 -0.088 0.000 0.987 562 E CA 0.856 57.205 56.400 -0.085 0.000 0.799 562 E CB -0.130 29.521 29.700 -0.081 0.000 0.752 562 E HN 0.338 nan 8.360 nan 0.000 0.449 563 E N 0.913 121.037 120.200 -0.126 0.000 2.106 563 E HA -0.136 4.296 4.350 0.137 0.000 0.192 563 E C 2.094 178.582 176.600 -0.187 0.000 0.984 563 E CA 0.961 57.307 56.400 -0.091 0.000 0.806 563 E CB -0.151 29.538 29.700 -0.018 0.000 0.750 563 E HN 0.249 nan 8.360 nan 0.000 0.458 564 A N 1.553 124.069 122.820 -0.507 0.000 1.898 564 A HA -0.042 4.360 4.320 0.137 0.000 0.216 564 A C 2.440 180.010 177.584 -0.024 0.000 1.181 564 A CA 1.797 53.577 52.037 -0.428 0.000 0.620 564 A CB -0.506 18.199 19.000 -0.493 0.000 0.819 564 A HN 0.261 nan 8.150 nan 0.000 0.442 565 A N -0.044 122.750 122.820 -0.042 0.000 1.883 565 A HA -0.195 4.207 4.320 0.137 0.000 0.217 565 A C 2.118 179.732 177.584 0.049 0.000 1.186 565 A CA 2.022 54.068 52.037 0.016 0.000 0.624 565 A CB -0.441 18.558 19.000 -0.002 0.000 0.822 565 A HN 0.535 nan 8.150 nan 0.000 0.444 566 K N -1.825 118.606 120.400 0.052 0.000 2.057 566 K HA -0.118 4.284 4.320 0.137 0.000 0.206 566 K C 1.959 178.629 176.600 0.116 0.000 1.050 566 K CA 1.542 57.871 56.287 0.070 0.000 0.935 566 K CB -0.406 32.135 32.500 0.067 0.000 0.715 566 K HN 0.609 nan 8.250 nan 0.000 0.439 567 Y N 1.593 121.926 120.300 0.054 0.000 2.165 567 Y HA -0.305 4.328 4.550 0.138 0.000 0.286 567 Y C 0.778 176.722 175.900 0.073 0.000 1.155 567 Y CA 1.482 59.639 58.100 0.095 0.000 1.164 567 Y CB 0.155 38.730 38.460 0.191 0.000 0.978 567 Y HN 0.204 nan 8.280 nan 0.000 0.513 568 S N 0.000 115.790 115.700 0.151 0.000 2.498 568 S HA 0.000 4.552 4.470 0.137 0.000 0.327 568 S CA 0.000 58.247 58.200 0.078 0.000 1.107 568 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517