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 2hp3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTTKLAEKV VSAWKAKISQ PALKAAQDGV IDTVAAALGG VTEHSVQVAL DATA SEQUENCE KYVAATGGSG DSKLWGVNQR SNMFDAAFVN GMAAHAIDFD DSFPVMRGHP DATA SEQUENCE SSSLVPAIFA VGEHVGANGH NCLKSYVLGI EVVATLGRAV GKGHYLAGWH DATA SEQUENCE PTSTLGVFGA TTAAALLLGA DEEQLRNAWG IAASNSCGII KNFGTMTKPM DATA SEQUENCE HTGSAARNGV LSAWLSMQSF TGCQTVFDDA EGILAMYGAQ PGPELFNAMQ DATA SEQUENCE KFGTPWAIIA PGLYKKSWPS CYANHKPLAG LFAIMKEHGL TGQDISHVDV DATA SEQUENCE GFLPGVEKPL LYMDPRTTEE AKFSIEANIG AALLDGEVSL ASFEIEHLDR DATA SEQUENCE PAMRAAMKKV TRFDMPSETT FSGTTGYTDI VVHTADGKIE RRIEATPGSL DATA SEQUENCE EDPMDDAHLE RKFKDCTAWM PFGESGLLFD RLRSLTADQG IKTVQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.545 176.300 0.409 0.000 1.140 1 M CA 0.000 55.564 55.300 0.440 0.000 0.988 1 M CB 0.000 32.750 32.600 0.249 0.000 1.302 2 F N 1.900 121.843 119.950 -0.012 0.000 2.075 2 F HA -0.150 4.371 4.527 -0.010 0.000 0.297 2 F C 1.957 177.685 175.800 -0.119 0.000 1.113 2 F CA 3.023 60.730 58.000 -0.489 0.000 1.218 2 F CB -0.049 38.629 39.000 -0.537 0.000 0.984 2 F HN 0.712 nan 8.300 nan 0.000 0.472 3 T N -0.419 114.317 114.554 0.303 0.000 2.684 3 T HA -0.199 4.146 4.350 -0.009 0.000 0.267 3 T C 1.834 176.676 174.700 0.236 0.000 1.036 3 T CA 2.218 64.519 62.100 0.335 0.000 1.148 3 T CB -0.811 68.220 68.868 0.272 0.000 0.863 3 T HN 0.334 nan 8.240 nan 0.000 0.436 4 T N 2.271 116.921 114.554 0.160 0.000 2.746 4 T HA -0.060 4.284 4.350 -0.009 0.000 0.267 4 T C 2.040 176.786 174.700 0.077 0.000 1.039 4 T CA 0.792 62.962 62.100 0.117 0.000 1.142 4 T CB -0.096 68.829 68.868 0.097 0.000 0.866 4 T HN 0.248 nan 8.240 nan 0.000 0.444 5 K N 0.926 121.359 120.400 0.056 0.000 2.026 5 K HA 0.047 4.362 4.320 -0.009 0.000 0.208 5 K C 2.272 178.799 176.600 -0.120 0.000 1.048 5 K CA 0.724 57.017 56.287 0.009 0.000 0.929 5 K CB -0.882 31.713 32.500 0.159 0.000 0.713 5 K HN 0.227 nan 8.250 nan 0.000 0.439 6 L N 1.306 122.393 121.223 -0.226 0.000 2.012 6 L HA -0.163 4.171 4.340 -0.009 0.000 0.210 6 L C 2.237 179.177 176.870 0.117 0.000 1.073 6 L CA 2.052 56.780 54.840 -0.188 0.000 0.748 6 L CB -0.788 41.086 42.059 -0.308 0.000 0.891 6 L HN 0.175 nan 8.230 nan 0.000 0.431 7 A N -1.073 121.920 122.820 0.288 0.000 1.930 7 A HA -0.254 4.060 4.320 -0.009 0.000 0.217 7 A C 2.295 179.898 177.584 0.031 0.000 1.175 7 A CA 1.643 53.776 52.037 0.159 0.000 0.627 7 A CB -0.675 18.310 19.000 -0.025 0.000 0.815 7 A HN 0.640 nan 8.150 nan 0.000 0.443 8 E N 0.179 120.380 120.200 0.002 0.000 2.051 8 E HA -0.216 4.129 4.350 -0.009 0.000 0.192 8 E C 1.907 178.474 176.600 -0.056 0.000 0.991 8 E CA 1.431 57.819 56.400 -0.019 0.000 0.799 8 E CB -0.134 29.555 29.700 -0.018 0.000 0.748 8 E HN 0.570 nan 8.360 nan 0.000 0.449 9 K N 0.179 120.468 120.400 -0.185 0.000 2.057 9 K HA -0.125 4.189 4.320 -0.009 0.000 0.207 9 K C 2.248 178.726 176.600 -0.203 0.000 1.049 9 K CA 1.444 57.490 56.287 -0.402 0.000 0.931 9 K CB -0.136 31.727 32.500 -1.061 0.000 0.714 9 K HN 0.100 nan 8.250 nan 0.000 0.440 10 V N 1.205 121.099 119.914 -0.033 0.000 2.307 10 V HA -0.205 3.910 4.120 -0.009 0.000 0.245 10 V C 2.375 178.622 176.094 0.256 0.000 1.045 10 V CA 1.462 63.929 62.300 0.279 0.000 1.024 10 V CB -0.302 31.720 31.823 0.331 0.000 0.651 10 V HN 0.057 nan 8.190 nan 0.000 0.449 11 V N -0.061 119.942 119.914 0.148 0.000 2.407 11 V HA -0.224 3.890 4.120 -0.009 0.000 0.248 11 V C 2.544 178.776 176.094 0.230 0.000 1.055 11 V CA 2.211 64.617 62.300 0.177 0.000 1.049 11 V CB -0.652 31.220 31.823 0.081 0.000 0.662 11 V HN 0.558 nan 8.190 nan 0.000 0.455 12 S N 0.536 116.332 115.700 0.160 0.000 2.368 12 S HA -0.176 4.289 4.470 -0.009 0.000 0.225 12 S C 2.233 176.965 174.600 0.220 0.000 1.030 12 S CA 1.453 59.744 58.200 0.152 0.000 0.999 12 S CB -0.513 62.742 63.200 0.092 0.000 0.844 12 S HN 0.658 nan 8.310 nan 0.000 0.459 13 A N 1.102 124.112 122.820 0.316 0.000 1.930 13 A HA -0.113 4.201 4.320 -0.009 0.000 0.217 13 A C 1.827 179.630 177.584 0.364 0.000 1.175 13 A CA 1.017 53.305 52.037 0.419 0.000 0.627 13 A CB -0.974 18.450 19.000 0.708 0.000 0.815 13 A HN 0.797 nan 8.150 nan 0.000 0.443 14 W N 0.929 122.321 121.300 0.155 0.000 2.338 14 W HA -0.163 4.491 4.660 -0.010 0.000 0.304 14 W C 1.246 177.808 176.519 0.073 0.000 1.212 14 W CA 1.700 59.103 57.345 0.096 0.000 1.264 14 W CB 0.006 29.516 29.460 0.083 0.000 1.142 14 W HN 0.173 nan 8.180 nan 0.000 0.512 15 K N -0.058 120.405 120.400 0.105 0.000 2.432 15 K HA 0.060 4.374 4.320 -0.009 0.000 0.196 15 K C 0.787 177.360 176.600 -0.045 0.000 1.038 15 K CA 0.682 56.943 56.287 -0.043 0.000 0.986 15 K CB -0.207 32.326 32.500 0.056 0.000 0.782 15 K HN 0.032 nan 8.250 nan 0.000 0.485 16 A N 1.366 124.199 122.820 0.021 0.000 2.256 16 A HA 0.396 4.710 4.320 -0.009 0.000 0.318 16 A C -0.192 177.390 177.584 -0.003 0.000 1.103 16 A CA -0.531 51.526 52.037 0.032 0.000 0.860 16 A CB 0.756 19.818 19.000 0.103 0.000 1.182 16 A HN 0.024 nan 8.150 nan 0.000 0.501 17 K N -0.023 120.383 120.400 0.010 0.000 2.202 17 K HA 0.437 4.751 4.320 -0.009 0.000 0.264 17 K C -0.421 176.197 176.600 0.029 0.000 1.010 17 K CA 0.104 56.388 56.287 -0.005 0.000 0.940 17 K CB 0.712 33.216 32.500 0.006 0.000 0.983 17 K HN 0.621 nan 8.250 nan 0.000 0.475 18 I N -1.985 118.569 120.570 -0.028 0.000 2.648 18 I HA 0.348 4.512 4.170 -0.009 0.000 0.304 18 I C 0.276 176.372 176.117 -0.035 0.000 1.009 18 I CA -0.939 60.343 61.300 -0.030 0.000 1.114 18 I CB 1.911 39.784 38.000 -0.212 0.000 1.293 18 I HN 0.525 nan 8.210 nan 0.000 0.449 19 S N 2.475 118.192 115.700 0.029 0.000 2.584 19 S HA 0.070 4.535 4.470 -0.009 0.000 0.270 19 S C 0.819 175.392 174.600 -0.045 0.000 1.346 19 S CA -0.005 58.211 58.200 0.026 0.000 1.018 19 S CB 1.331 64.593 63.200 0.104 0.000 0.899 19 S HN 0.915 nan 8.310 nan 0.000 0.542 20 Q N 1.259 121.038 119.800 -0.035 0.000 2.050 20 Q HA -0.037 4.298 4.340 -0.009 0.000 0.202 20 Q C -0.910 175.057 176.000 -0.056 0.000 0.980 20 Q CA 1.731 57.499 55.803 -0.059 0.000 0.840 20 Q CB -1.249 27.470 28.738 -0.031 0.000 0.898 20 Q HN 0.685 nan 8.270 nan 0.000 0.424 21 P HA -0.106 nan 4.420 nan 0.000 0.218 21 P C 0.592 177.866 177.300 -0.042 0.000 1.149 21 P CA 1.807 64.898 63.100 -0.015 0.000 0.817 21 P CB -0.154 31.560 31.700 0.022 0.000 0.785 22 A N -0.336 122.448 122.820 -0.060 0.000 1.877 22 A HA -0.176 4.139 4.320 -0.009 0.000 0.216 22 A C 2.249 179.707 177.584 -0.210 0.000 1.186 22 A CA 1.430 53.364 52.037 -0.171 0.000 0.620 22 A CB -1.669 17.130 19.000 -0.336 0.000 0.822 22 A HN 0.101 nan 8.150 nan 0.000 0.443 23 L N -0.805 120.301 121.223 -0.195 0.000 2.012 23 L HA -0.249 4.085 4.340 -0.009 0.000 0.210 23 L C 2.680 179.466 176.870 -0.139 0.000 1.073 23 L CA 2.032 56.756 54.840 -0.194 0.000 0.748 23 L CB -0.360 41.555 42.059 -0.240 0.000 0.891 23 L HN 0.419 nan 8.230 nan 0.000 0.431 24 K N 0.436 120.771 120.400 -0.108 0.000 2.057 24 K HA -0.153 4.162 4.320 -0.009 0.000 0.207 24 K C 1.967 178.521 176.600 -0.077 0.000 1.049 24 K CA 1.681 57.922 56.287 -0.077 0.000 0.931 24 K CB -0.398 32.070 32.500 -0.053 0.000 0.714 24 K HN 0.244 nan 8.250 nan 0.000 0.440 25 A N 0.508 123.270 122.820 -0.096 0.000 1.902 25 A HA -0.055 4.260 4.320 -0.009 0.000 0.217 25 A C 2.386 179.862 177.584 -0.180 0.000 1.181 25 A CA 2.093 54.062 52.037 -0.112 0.000 0.623 25 A CB -1.081 17.849 19.000 -0.118 0.000 0.818 25 A HN 0.451 nan 8.150 nan 0.000 0.443 26 A N -0.893 121.787 122.820 -0.234 0.000 1.898 26 A HA -0.172 4.142 4.320 -0.009 0.000 0.216 26 A C 2.159 179.765 177.584 0.038 0.000 1.181 26 A CA 2.078 53.953 52.037 -0.269 0.000 0.620 26 A CB -0.554 18.341 19.000 -0.175 0.000 0.819 26 A HN 0.554 nan 8.150 nan 0.000 0.442 27 Q N 0.330 120.129 119.800 -0.001 0.000 2.061 27 Q HA -0.205 4.129 4.340 -0.009 0.000 0.204 27 Q C 1.331 177.345 176.000 0.024 0.000 0.984 27 Q CA 2.290 58.103 55.803 0.016 0.000 0.846 27 Q CB -0.355 28.355 28.738 -0.047 0.000 0.902 27 Q HN 0.610 nan 8.270 nan 0.000 0.421 28 D N -0.906 119.498 120.400 0.006 0.000 2.144 28 D HA -0.082 4.553 4.640 -0.009 0.000 0.200 28 D C 1.704 178.055 176.300 0.084 0.000 0.978 28 D CA 1.370 55.384 54.000 0.023 0.000 0.833 28 D CB -0.652 40.156 40.800 0.014 0.000 0.961 28 D HN 0.493 nan 8.370 nan 0.000 0.470 29 G N 0.780 109.656 108.800 0.126 0.000 2.440 29 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.218 29 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.218 29 G C 1.875 176.970 174.900 0.325 0.000 1.154 29 G CA 0.721 45.983 45.100 0.269 0.000 0.767 29 G HN 0.233 nan 8.290 nan 0.000 0.552 30 V N 1.020 121.133 119.914 0.331 0.000 2.295 30 V HA -0.152 3.963 4.120 -0.009 0.000 0.246 30 V C 2.790 178.942 176.094 0.096 0.000 1.049 30 V CA 1.620 64.045 62.300 0.208 0.000 1.024 30 V CB -0.348 31.613 31.823 0.229 0.000 0.648 30 V HN 0.397 nan 8.190 nan 0.000 0.447 31 I N 0.229 120.842 120.570 0.073 0.000 2.252 31 I HA -0.239 3.926 4.170 -0.009 0.000 0.245 31 I C 2.345 178.550 176.117 0.148 0.000 1.102 31 I CA 2.033 63.373 61.300 0.067 0.000 1.385 31 I CB -0.401 37.581 38.000 -0.030 0.000 1.064 31 I HN 0.378 nan 8.210 nan 0.000 0.414 32 D N 0.361 120.829 120.400 0.114 0.000 2.117 32 D HA -0.171 4.464 4.640 -0.009 0.000 0.197 32 D C 2.059 178.390 176.300 0.053 0.000 0.987 32 D CA 1.685 55.730 54.000 0.075 0.000 0.829 32 D CB 0.101 40.949 40.800 0.079 0.000 0.961 32 D HN 0.171 nan 8.370 nan 0.000 0.460 33 T N -0.763 113.843 114.554 0.087 0.000 2.737 33 T HA -0.086 4.259 4.350 -0.009 0.000 0.265 33 T C 2.099 176.814 174.700 0.025 0.000 1.038 33 T CA 1.053 63.211 62.100 0.097 0.000 1.144 33 T CB -0.376 68.577 68.868 0.141 0.000 0.866 33 T HN -0.014 nan 8.240 nan 0.000 0.434 34 V N 1.793 121.629 119.914 -0.129 0.000 2.343 34 V HA -0.163 3.952 4.120 -0.009 0.000 0.247 34 V C 2.893 178.889 176.094 -0.164 0.000 1.051 34 V CA 1.583 63.669 62.300 -0.357 0.000 1.036 34 V CB -1.268 30.242 31.823 -0.522 0.000 0.654 34 V HN 0.526 nan 8.190 nan 0.000 0.451 35 A N 0.321 123.108 122.820 -0.055 0.000 1.859 35 A HA -0.249 4.065 4.320 -0.009 0.000 0.217 35 A C 2.477 180.020 177.584 -0.068 0.000 1.198 35 A CA 2.634 54.582 52.037 -0.148 0.000 0.629 35 A CB -1.088 17.876 19.000 -0.060 0.000 0.830 35 A HN 0.603 nan 8.150 nan 0.000 0.446 36 A N -0.400 122.403 122.820 -0.028 0.000 1.892 36 A HA 0.074 4.388 4.320 -0.009 0.000 0.218 36 A C 2.546 180.219 177.584 0.148 0.000 1.188 36 A CA 2.606 54.693 52.037 0.082 0.000 0.631 36 A CB -1.147 17.916 19.000 0.106 0.000 0.822 36 A HN 1.212 nan 8.150 nan 0.000 0.447 37 A N -0.389 122.520 122.820 0.148 0.000 1.877 37 A HA -0.037 4.277 4.320 -0.009 0.000 0.216 37 A C 2.138 179.825 177.584 0.172 0.000 1.186 37 A CA 1.517 53.682 52.037 0.214 0.000 0.620 37 A CB -0.624 18.635 19.000 0.432 0.000 0.822 37 A HN 0.480 nan 8.150 nan 0.000 0.443 38 L N -0.639 120.662 121.223 0.130 0.000 2.275 38 L HA -0.079 4.256 4.340 -0.009 0.000 0.215 38 L C 2.570 179.600 176.870 0.267 0.000 1.119 38 L CA 0.728 55.702 54.840 0.224 0.000 0.790 38 L CB -0.533 41.604 42.059 0.129 0.000 0.919 38 L HN 0.508 nan 8.230 nan 0.000 0.443 39 G N -0.723 108.182 108.800 0.175 0.000 2.598 39 G HA2 -0.051 3.903 3.960 -0.009 0.000 0.215 39 G HA3 -0.051 3.903 3.960 -0.009 0.000 0.215 39 G C 1.276 176.210 174.900 0.057 0.000 1.131 39 G CA 0.632 45.827 45.100 0.157 0.000 0.785 39 G HN 0.484 nan 8.290 nan 0.000 0.539 40 G N -0.016 108.810 108.800 0.043 0.000 3.441 40 G HA2 0.217 4.171 3.960 -0.009 0.000 0.263 40 G HA3 0.217 4.171 3.960 -0.009 0.000 0.263 40 G C 1.431 176.299 174.900 -0.054 0.000 1.014 40 G CA 0.728 45.826 45.100 -0.005 0.000 0.833 40 G HN 0.435 nan 8.290 nan 0.000 0.514 41 V N -0.325 119.533 119.914 -0.093 0.000 2.759 41 V HA -0.074 4.040 4.120 -0.009 0.000 0.256 41 V C 2.481 178.477 176.094 -0.163 0.000 1.080 41 V CA 2.225 64.459 62.300 -0.110 0.000 1.101 41 V CB -1.190 30.574 31.823 -0.097 0.000 0.698 41 V HN 0.329 nan 8.190 nan 0.000 0.477 42 T N -2.885 111.540 114.554 -0.215 0.000 3.148 42 T HA 0.097 4.442 4.350 -0.009 0.000 0.253 42 T C 0.656 175.306 174.700 -0.083 0.000 1.134 42 T CA -0.093 61.906 62.100 -0.169 0.000 1.051 42 T CB -0.427 68.316 68.868 -0.209 0.000 0.959 42 T HN 0.539 nan 8.240 nan 0.000 0.525 43 E N 1.387 121.547 120.200 -0.065 0.000 2.404 43 E HA 0.065 4.410 4.350 -0.009 0.000 0.261 43 E C 0.791 177.395 176.600 0.006 0.000 1.074 43 E CA 0.000 56.389 56.400 -0.019 0.000 0.917 43 E CB 0.595 30.280 29.700 -0.026 0.000 0.965 43 E HN 0.433 nan 8.360 nan 0.000 0.433 44 H N 1.931 120.976 119.070 -0.042 0.000 2.387 44 H HA -0.147 4.403 4.556 -0.010 0.000 0.299 44 H C 1.905 177.219 175.328 -0.024 0.000 1.099 44 H CA 2.305 58.335 56.048 -0.030 0.000 1.315 44 H CB 0.230 29.977 29.762 -0.025 0.000 1.380 44 H HN 0.487 nan 8.280 nan 0.000 0.513 45 S N -0.906 114.764 115.700 -0.050 0.000 2.359 45 S HA -0.173 4.292 4.470 -0.009 0.000 0.224 45 S C 2.310 176.833 174.600 -0.127 0.000 1.035 45 S CA 1.541 59.684 58.200 -0.095 0.000 1.018 45 S CB -0.964 62.198 63.200 -0.063 0.000 0.876 45 S HN 0.219 nan 8.310 nan 0.000 0.448 46 V N 2.038 121.887 119.914 -0.107 0.000 2.379 46 V HA -0.118 3.997 4.120 -0.009 0.000 0.245 46 V C 3.027 179.068 176.094 -0.088 0.000 1.044 46 V CA 1.651 63.895 62.300 -0.095 0.000 1.036 46 V CB -0.879 30.900 31.823 -0.073 0.000 0.664 46 V HN 0.412 nan 8.190 nan 0.000 0.453 47 Q N -0.035 119.693 119.800 -0.119 0.000 2.112 47 Q HA -0.166 4.169 4.340 -0.009 0.000 0.206 47 Q C 2.393 178.310 176.000 -0.138 0.000 0.987 47 Q CA 1.676 57.408 55.803 -0.118 0.000 0.858 47 Q CB -0.812 27.855 28.738 -0.118 0.000 0.905 47 Q HN 0.561 nan 8.270 nan 0.000 0.420 48 V N 1.118 120.885 119.914 -0.245 0.000 2.358 48 V HA -0.225 3.890 4.120 -0.009 0.000 0.246 48 V C 2.398 178.508 176.094 0.026 0.000 1.047 48 V CA 1.579 63.787 62.300 -0.153 0.000 1.035 48 V CB -1.124 30.565 31.823 -0.223 0.000 0.658 48 V HN 0.328 nan 8.190 nan 0.000 0.452 49 A N -0.089 122.758 122.820 0.046 0.000 1.940 49 A HA -0.193 4.121 4.320 -0.009 0.000 0.219 49 A C 2.207 179.929 177.584 0.230 0.000 1.176 49 A CA 1.900 54.062 52.037 0.208 0.000 0.631 49 A CB -0.560 18.484 19.000 0.073 0.000 0.814 49 A HN 0.523 nan 8.150 nan 0.000 0.446 50 L N -1.017 120.263 121.223 0.095 0.000 2.141 50 L HA -0.153 4.182 4.340 -0.009 0.000 0.209 50 L C 2.590 179.494 176.870 0.057 0.000 1.094 50 L CA 1.710 56.591 54.840 0.068 0.000 0.763 50 L CB -0.372 41.701 42.059 0.024 0.000 0.908 50 L HN 0.453 nan 8.230 nan 0.000 0.437 51 K N -0.243 120.191 120.400 0.056 0.000 2.097 51 K HA -0.247 4.068 4.320 -0.009 0.000 0.205 51 K C 2.297 178.937 176.600 0.066 0.000 1.050 51 K CA 1.394 57.707 56.287 0.043 0.000 0.938 51 K CB -0.203 32.316 32.500 0.033 0.000 0.718 51 K HN 0.188 nan 8.250 nan 0.000 0.442 52 Y N 0.943 121.250 120.300 0.012 0.000 2.128 52 Y HA -0.243 4.301 4.550 -0.009 0.000 0.284 52 Y C 1.757 177.655 175.900 -0.004 0.000 1.154 52 Y CA 1.546 59.648 58.100 0.005 0.000 1.149 52 Y CB -0.533 37.944 38.460 0.029 0.000 0.976 52 Y HN -0.176 nan 8.280 nan 0.000 0.505 53 V N 1.026 120.814 119.914 -0.211 0.000 2.332 53 V HA -0.358 3.756 4.120 -0.009 0.000 0.248 53 V C 2.772 178.730 176.094 -0.226 0.000 1.055 53 V CA 1.926 64.048 62.300 -0.296 0.000 1.038 53 V CB -1.650 30.140 31.823 -0.056 0.000 0.651 53 V HN 0.639 nan 8.190 nan 0.000 0.450 54 A N -0.063 122.685 122.820 -0.120 0.000 1.908 54 A HA -0.152 4.163 4.320 -0.009 0.000 0.218 54 A C 2.423 179.940 177.584 -0.111 0.000 1.181 54 A CA 2.141 54.126 52.037 -0.086 0.000 0.627 54 A CB -0.807 18.169 19.000 -0.040 0.000 0.818 54 A HN 0.598 nan 8.150 nan 0.000 0.445 55 A N -0.285 122.456 122.820 -0.132 0.000 1.972 55 A HA -0.094 4.220 4.320 -0.009 0.000 0.219 55 A C 2.379 179.857 177.584 -0.177 0.000 1.169 55 A CA 2.417 54.380 52.037 -0.123 0.000 0.635 55 A CB -1.333 17.621 19.000 -0.078 0.000 0.810 55 A HN 0.798 nan 8.150 nan 0.000 0.446 56 T N -3.791 110.578 114.554 -0.308 0.000 2.951 56 T HA 0.265 4.609 4.350 -0.009 0.000 0.268 56 T C 1.653 176.252 174.700 -0.169 0.000 1.073 56 T CA 1.301 63.230 62.100 -0.286 0.000 1.134 56 T CB -0.624 67.987 68.868 -0.428 0.000 0.884 56 T HN 1.720 nan 8.240 nan 0.000 0.479 57 G N 1.212 109.926 108.800 -0.143 0.000 2.155 57 G HA2 -0.098 3.857 3.960 -0.009 0.000 0.257 57 G HA3 -0.098 3.857 3.960 -0.009 0.000 0.257 57 G C 0.437 175.286 174.900 -0.085 0.000 0.983 57 G CA 0.078 45.122 45.100 -0.092 0.000 0.676 57 G HN 1.061 nan 8.290 nan 0.000 0.528 58 G N -0.277 108.456 108.800 -0.111 0.000 2.544 58 G HA2 0.626 4.580 3.960 -0.009 0.000 0.242 58 G HA3 0.626 4.580 3.960 -0.009 0.000 0.242 58 G C 0.361 175.229 174.900 -0.053 0.000 1.247 58 G CA 1.148 46.198 45.100 -0.083 0.000 0.840 58 G HN 1.827 nan 8.290 nan 0.000 0.578 59 S N -0.162 115.517 115.700 -0.035 0.000 2.579 59 S HA 0.943 5.407 4.470 -0.009 0.000 0.272 59 S C -0.165 174.427 174.600 -0.014 0.000 1.141 59 S CA 0.123 58.312 58.200 -0.019 0.000 0.843 59 S CB 2.060 65.254 63.200 -0.010 0.000 1.122 59 S HN 2.179 nan 8.310 nan 0.000 0.468 60 G N 0.772 109.572 108.800 -0.001 0.000 2.325 60 G HA2 0.428 4.382 3.960 -0.009 0.000 0.295 60 G HA3 0.428 4.382 3.960 -0.009 0.000 0.295 60 G C -1.739 173.180 174.900 0.031 0.000 1.274 60 G CA -0.025 45.081 45.100 0.010 0.000 0.857 60 G HN 0.928 nan 8.290 nan 0.000 0.499 61 D N -0.923 119.509 120.400 0.054 0.000 2.538 61 D HA 0.341 4.975 4.640 -0.009 0.000 0.231 61 D C 0.342 176.687 176.300 0.075 0.000 1.229 61 D CA -0.203 53.835 54.000 0.064 0.000 0.828 61 D CB 0.666 41.505 40.800 0.065 0.000 1.035 61 D HN 0.292 nan 8.370 nan 0.000 0.495 62 S N 0.608 116.339 115.700 0.053 0.000 2.430 62 S HA 0.257 4.721 4.470 -0.009 0.000 0.289 62 S C 0.055 174.698 174.600 0.071 0.000 1.143 62 S CA -0.752 57.485 58.200 0.061 0.000 1.067 62 S CB 1.087 64.286 63.200 -0.001 0.000 0.964 62 S HN 0.210 nan 8.310 nan 0.000 0.485 63 K N 3.802 124.283 120.400 0.134 0.000 2.298 63 K HA 0.267 4.582 4.320 -0.009 0.000 0.280 63 K C -0.793 175.882 176.600 0.124 0.000 1.032 63 K CA -0.094 56.285 56.287 0.153 0.000 0.958 63 K CB 0.218 32.854 32.500 0.225 0.000 0.978 63 K HN 0.528 nan 8.250 nan 0.000 0.472 64 L N 4.682 125.964 121.223 0.098 0.000 2.276 64 L HA 0.317 4.652 4.340 -0.009 0.000 0.286 64 L C -0.131 176.861 176.870 0.203 0.000 1.061 64 L CA -0.989 53.879 54.840 0.047 0.000 0.807 64 L CB 0.550 42.631 42.059 0.037 0.000 1.177 64 L HN 0.536 nan 8.230 nan 0.000 0.429 65 W N 2.777 124.081 121.300 0.005 0.000 2.251 65 W HA 0.331 4.986 4.660 -0.010 0.000 0.327 65 W C 1.261 177.815 176.519 0.058 0.000 1.361 65 W CA 0.143 57.491 57.345 0.005 0.000 1.234 65 W CB 0.031 29.464 29.460 -0.045 0.000 1.212 65 W HN 0.847 nan 8.180 nan 0.000 0.557 66 G N 0.577 109.570 108.800 0.322 0.000 2.176 66 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.253 66 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.253 66 G C -0.376 174.697 174.900 0.288 0.000 0.979 66 G CA 0.137 45.454 45.100 0.361 0.000 0.641 66 G HN 1.069 nan 8.290 nan 0.000 0.530 67 V N -3.086 116.949 119.914 0.201 0.000 3.078 67 V HA 0.831 4.946 4.120 -0.009 0.000 0.311 67 V C 0.107 176.276 176.094 0.125 0.000 1.138 67 V CA -1.046 61.342 62.300 0.146 0.000 1.007 67 V CB 1.995 33.878 31.823 0.099 0.000 1.045 67 V HN 0.162 nan 8.190 nan 0.000 0.432 68 N N 2.168 120.929 118.700 0.100 0.000 3.303 68 N HA 0.300 5.035 4.740 -0.009 0.000 0.304 68 N C -0.370 175.182 175.510 0.069 0.000 1.302 68 N CA 0.163 53.263 53.050 0.084 0.000 1.213 68 N CB -0.509 38.021 38.487 0.072 0.000 1.481 68 N HN 0.870 nan 8.380 nan 0.000 0.546 69 Q N 0.700 120.544 119.800 0.074 0.000 2.379 69 Q HA 0.513 4.848 4.340 -0.009 0.000 0.278 69 Q C -0.786 175.250 176.000 0.060 0.000 1.068 69 Q CA -0.813 55.023 55.803 0.056 0.000 0.816 69 Q CB 2.509 31.274 28.738 0.046 0.000 1.387 69 Q HN 0.247 nan 8.270 nan 0.000 0.413 70 R N 0.244 120.771 120.500 0.045 0.000 2.795 70 R HA 0.779 5.113 4.340 -0.009 0.000 0.275 70 R C -0.923 175.389 176.300 0.019 0.000 0.981 70 R CA -0.464 55.661 56.100 0.042 0.000 0.917 70 R CB 2.412 32.742 30.300 0.050 0.000 1.202 70 R HN 0.564 nan 8.270 nan 0.000 0.469 71 S N -0.129 115.576 115.700 0.009 0.000 2.880 71 S HA 0.309 4.773 4.470 -0.009 0.000 0.308 71 S C -1.421 173.161 174.600 -0.032 0.000 1.195 71 S CA -0.875 57.318 58.200 -0.012 0.000 0.866 71 S CB 0.760 63.951 63.200 -0.015 0.000 1.254 71 S HN 0.750 nan 8.310 nan 0.000 0.571 72 N N 0.712 119.381 118.700 -0.052 0.000 2.371 72 N HA 0.114 4.849 4.740 -0.009 0.000 0.243 72 N C 1.414 176.804 175.510 -0.201 0.000 1.287 72 N CA 0.321 53.296 53.050 -0.125 0.000 0.911 72 N CB -0.056 38.383 38.487 -0.080 0.000 1.142 72 N HN 0.802 nan 8.380 nan 0.000 0.451 73 M N -1.628 117.706 119.600 -0.443 0.000 2.213 73 M HA -0.008 4.466 4.480 -0.009 0.000 0.263 73 M C 0.597 176.667 176.300 -0.384 0.000 1.062 73 M CA 1.369 56.398 55.300 -0.452 0.000 1.105 73 M CB -0.600 31.632 32.600 -0.613 0.000 1.385 73 M HN 0.433 nan 8.290 nan 0.000 0.417 74 F N 1.836 121.704 119.950 -0.136 0.000 2.113 74 F HA -0.098 4.423 4.527 -0.009 0.000 0.297 74 F C 2.187 177.989 175.800 0.003 0.000 1.103 74 F CA 1.341 59.286 58.000 -0.092 0.000 1.248 74 F CB -1.091 37.814 39.000 -0.158 0.000 0.999 74 F HN 0.180 nan 8.300 nan 0.000 0.475 75 D N 0.236 120.755 120.400 0.197 0.000 2.183 75 D HA -0.044 4.591 4.640 -0.009 0.000 0.203 75 D C 2.334 178.735 176.300 0.169 0.000 0.969 75 D CA 1.226 55.363 54.000 0.228 0.000 0.842 75 D CB -0.513 40.378 40.800 0.152 0.000 0.957 75 D HN 0.236 nan 8.370 nan 0.000 0.484 76 A N 1.353 124.196 122.820 0.038 0.000 1.902 76 A HA -0.068 4.246 4.320 -0.009 0.000 0.217 76 A C 2.352 179.872 177.584 -0.106 0.000 1.181 76 A CA 2.119 54.128 52.037 -0.046 0.000 0.623 76 A CB -0.701 18.257 19.000 -0.071 0.000 0.818 76 A HN 0.226 nan 8.150 nan 0.000 0.443 77 A N -1.125 121.663 122.820 -0.053 0.000 1.908 77 A HA -0.092 4.223 4.320 -0.009 0.000 0.218 77 A C 2.053 179.619 177.584 -0.030 0.000 1.181 77 A CA 1.733 53.731 52.037 -0.065 0.000 0.627 77 A CB -0.751 18.253 19.000 0.007 0.000 0.818 77 A HN 0.690 nan 8.150 nan 0.000 0.445 78 F N 0.705 120.623 119.950 -0.053 0.000 2.075 78 F HA -0.168 4.354 4.527 -0.009 0.000 0.297 78 F C 2.298 178.053 175.800 -0.074 0.000 1.113 78 F CA 2.097 60.070 58.000 -0.044 0.000 1.218 78 F CB -0.466 38.534 39.000 -0.001 0.000 0.984 78 F HN 0.032 nan 8.300 nan 0.000 0.472 79 V N 0.975 120.850 119.914 -0.064 0.000 2.295 79 V HA -0.324 3.790 4.120 -0.009 0.000 0.246 79 V C 2.163 178.077 176.094 -0.300 0.000 1.049 79 V CA 2.230 64.427 62.300 -0.172 0.000 1.024 79 V CB -0.855 30.956 31.823 -0.019 0.000 0.648 79 V HN 0.370 nan 8.190 nan 0.000 0.447 80 N N 0.850 119.301 118.700 -0.416 0.000 2.244 80 N HA -0.082 4.652 4.740 -0.009 0.000 0.183 80 N C 1.879 177.102 175.510 -0.479 0.000 1.016 80 N CA 1.439 54.077 53.050 -0.687 0.000 0.866 80 N CB -0.660 36.921 38.487 -1.510 0.000 0.980 80 N HN 0.519 nan 8.380 nan 0.000 0.430 81 G N 1.091 109.678 108.800 -0.355 0.000 2.418 81 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.217 81 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.217 81 G C 1.630 176.420 174.900 -0.183 0.000 1.158 81 G CA 0.923 45.894 45.100 -0.216 0.000 0.771 81 G HN 0.225 nan 8.290 nan 0.000 0.545 82 M N 1.490 120.900 119.600 -0.317 0.000 2.086 82 M HA 0.136 4.610 4.480 -0.009 0.000 0.261 82 M C 2.698 178.927 176.300 -0.117 0.000 1.067 82 M CA 1.958 57.095 55.300 -0.272 0.000 1.116 82 M CB -0.386 31.937 32.600 -0.461 0.000 1.348 82 M HN 0.210 nan 8.290 nan 0.000 0.407 83 A N -0.130 122.623 122.820 -0.112 0.000 1.902 83 A HA -0.005 4.309 4.320 -0.009 0.000 0.217 83 A C 2.377 180.012 177.584 0.085 0.000 1.181 83 A CA 2.081 54.115 52.037 -0.005 0.000 0.623 83 A CB -1.522 17.498 19.000 0.034 0.000 0.818 83 A HN 0.687 nan 8.150 nan 0.000 0.443 84 A N -1.759 121.126 122.820 0.109 0.000 1.978 84 A HA -0.184 4.130 4.320 -0.009 0.000 0.220 84 A C 1.964 179.670 177.584 0.203 0.000 1.170 84 A CA 2.118 54.274 52.037 0.197 0.000 0.636 84 A CB -0.592 18.526 19.000 0.196 0.000 0.810 84 A HN 0.684 nan 8.150 nan 0.000 0.448 85 H N -1.626 117.455 119.070 0.017 0.000 2.652 85 H HA 0.551 5.102 4.556 -0.010 0.000 0.274 85 H C 1.802 177.118 175.328 -0.019 0.000 1.021 85 H CA 0.292 56.333 56.048 -0.011 0.000 1.187 85 H CB -0.007 29.736 29.762 -0.031 0.000 1.505 85 H HN 0.346 nan 8.280 nan 0.000 0.530 86 A N 0.726 123.545 122.820 -0.002 0.000 1.972 86 A HA -0.061 4.253 4.320 -0.009 0.000 0.219 86 A C 1.764 179.298 177.584 -0.082 0.000 1.169 86 A CA 1.605 53.609 52.037 -0.055 0.000 0.635 86 A CB -0.594 18.388 19.000 -0.030 0.000 0.810 86 A HN 0.555 nan 8.150 nan 0.000 0.446 87 I N -5.852 114.686 120.570 -0.053 0.000 3.936 87 I HA 0.408 4.572 4.170 -0.009 0.000 0.330 87 I C -0.011 176.054 176.117 -0.087 0.000 1.509 87 I CA 0.138 61.404 61.300 -0.056 0.000 1.126 87 I CB 0.079 38.076 38.000 -0.004 0.000 1.115 87 I HN 0.047 nan 8.210 nan 0.000 0.424 88 D N 1.025 121.325 120.400 -0.167 0.000 2.723 88 D HA -0.267 4.367 4.640 -0.009 0.000 0.236 88 D C 0.195 176.542 176.300 0.077 0.000 1.138 88 D CA 0.716 54.596 54.000 -0.200 0.000 0.676 88 D CB -0.863 39.758 40.800 -0.298 0.000 1.069 88 D HN 0.529 nan 8.370 nan 0.000 0.430 89 F N 0.590 120.542 119.950 0.003 0.000 2.682 89 F HA 0.160 4.680 4.527 -0.011 0.000 0.308 89 F C 0.702 176.580 175.800 0.130 0.000 1.093 89 F CA -0.313 57.734 58.000 0.078 0.000 1.244 89 F CB 0.095 39.136 39.000 0.068 0.000 1.052 89 F HN 0.075 nan 8.300 nan 0.000 0.573 90 D N 0.334 120.909 120.400 0.292 0.000 2.383 90 D HA 0.077 4.712 4.640 -0.009 0.000 0.248 90 D C -0.322 176.204 176.300 0.376 0.000 1.170 90 D CA -0.312 53.847 54.000 0.265 0.000 0.977 90 D CB 0.860 41.822 40.800 0.270 0.000 1.120 90 D HN 0.151 nan 8.370 nan 0.000 0.481 91 D N -1.071 119.552 120.400 0.372 0.000 2.358 91 D HA 0.282 4.917 4.640 -0.009 0.000 0.244 91 D C -0.515 176.113 176.300 0.546 0.000 1.163 91 D CA -0.451 53.808 54.000 0.433 0.000 0.945 91 D CB 0.731 41.722 40.800 0.318 0.000 1.152 91 D HN 0.207 nan 8.370 nan 0.000 0.451 92 S N -0.775 115.215 115.700 0.484 0.000 2.689 92 S HA 0.675 5.140 4.470 -0.009 0.000 0.306 92 S C -1.331 173.343 174.600 0.123 0.000 1.104 92 S CA -0.760 57.570 58.200 0.218 0.000 0.973 92 S CB 0.932 64.219 63.200 0.146 0.000 1.121 92 S HN 0.485 nan 8.310 nan 0.000 0.523 93 F N 3.254 123.052 119.950 -0.254 0.000 3.051 93 F HA 0.410 4.931 4.527 -0.010 0.000 0.363 93 F C -2.414 173.182 175.800 -0.340 0.000 1.257 93 F CA -2.168 55.660 58.000 -0.286 0.000 1.126 93 F CB 1.637 40.578 39.000 -0.098 0.000 1.476 93 F HN 0.267 nan 8.300 nan 0.000 0.576 94 P HA -0.147 nan 4.420 nan 0.000 0.219 94 P C 1.648 178.663 177.300 -0.475 0.000 1.146 94 P CA 1.250 64.031 63.100 -0.532 0.000 0.808 94 P CB 0.543 31.936 31.700 -0.512 0.000 0.779 95 V N -0.225 119.258 119.914 -0.719 0.000 2.626 95 V HA -0.134 3.981 4.120 -0.009 0.000 0.252 95 V C 2.534 178.382 176.094 -0.410 0.000 1.067 95 V CA 1.842 63.783 62.300 -0.597 0.000 1.081 95 V CB -0.929 30.395 31.823 -0.832 0.000 0.686 95 V HN 0.149 nan 8.190 nan 0.000 0.468 96 M N -0.750 118.615 119.600 -0.391 0.000 2.421 96 M HA 0.283 4.757 4.480 -0.009 0.000 0.258 96 M C 1.042 177.311 176.300 -0.051 0.000 1.122 96 M CA 0.260 55.488 55.300 -0.121 0.000 1.078 96 M CB 0.342 32.974 32.600 0.055 0.000 1.380 96 M HN 0.196 nan 8.290 nan 0.000 0.499 97 R N 1.451 121.874 120.500 -0.129 0.000 3.188 97 R HA -0.153 4.181 4.340 -0.009 0.000 0.247 97 R C -0.635 175.679 176.300 0.024 0.000 0.918 97 R CA 0.595 56.634 56.100 -0.101 0.000 0.629 97 R CB -1.618 28.601 30.300 -0.135 0.000 1.087 97 R HN 0.752 nan 8.270 nan 0.000 0.462 98 G N -0.767 108.001 108.800 -0.053 0.000 2.427 98 G HA2 0.343 4.297 3.960 -0.009 0.000 0.306 98 G HA3 0.343 4.297 3.960 -0.009 0.000 0.306 98 G C -1.793 172.991 174.900 -0.194 0.000 1.280 98 G CA -0.892 44.144 45.100 -0.106 0.000 0.837 98 G HN 0.331 nan 8.290 nan 0.000 0.482 99 H N 1.331 120.476 119.070 0.126 0.000 2.697 99 H HA 0.404 4.954 4.556 -0.009 0.000 0.270 99 H C -1.692 173.678 175.328 0.071 0.000 1.188 99 H CA -1.631 54.493 56.048 0.127 0.000 1.322 99 H CB 2.271 32.085 29.762 0.087 0.000 1.405 99 H HN 0.243 nan 8.280 nan 0.000 0.502 100 P HA -0.024 nan 4.420 nan 0.000 0.226 100 P C 1.030 178.413 177.300 0.139 0.000 1.161 100 P CA 0.621 63.807 63.100 0.143 0.000 0.804 100 P CB 0.653 32.422 31.700 0.115 0.000 0.829 101 S N 0.350 116.154 115.700 0.174 0.000 2.461 101 S HA -0.056 4.409 4.470 -0.009 0.000 0.228 101 S C 1.918 176.582 174.600 0.107 0.000 1.005 101 S CA 1.308 59.608 58.200 0.167 0.000 0.942 101 S CB -0.746 62.608 63.200 0.258 0.000 0.776 101 S HN 0.339 nan 8.310 nan 0.000 0.514 102 S N 1.541 117.311 115.700 0.117 0.000 2.515 102 S HA -0.011 4.454 4.470 -0.009 0.000 0.231 102 S C 1.763 176.379 174.600 0.027 0.000 0.987 102 S CA 0.823 59.075 58.200 0.086 0.000 0.936 102 S CB -0.270 62.973 63.200 0.073 0.000 0.766 102 S HN 0.579 nan 8.310 nan 0.000 0.528 103 S N 1.198 116.914 115.700 0.026 0.000 2.506 103 S HA 0.287 4.751 4.470 -0.009 0.000 0.230 103 S C 1.694 176.308 174.600 0.024 0.000 1.066 103 S CA -0.153 58.057 58.200 0.017 0.000 0.940 103 S CB -0.749 62.468 63.200 0.029 0.000 0.818 103 S HN 0.371 nan 8.310 nan 0.000 0.518 104 L N 1.463 122.702 121.223 0.027 0.000 2.027 104 L HA -0.029 4.306 4.340 -0.009 0.000 0.206 104 L C 2.640 179.469 176.870 -0.068 0.000 1.074 104 L CA 1.199 56.034 54.840 -0.009 0.000 0.745 104 L CB -0.403 41.652 42.059 -0.007 0.000 0.898 104 L HN 0.229 nan 8.230 nan 0.000 0.433 105 V N -0.230 119.627 119.914 -0.095 0.000 2.307 105 V HA -0.145 3.970 4.120 -0.009 0.000 0.245 105 V C -0.285 175.986 176.094 0.296 0.000 1.045 105 V CA 1.707 64.023 62.300 0.027 0.000 1.024 105 V CB -1.647 30.196 31.823 0.034 0.000 0.651 105 V HN 0.315 nan 8.190 nan 0.000 0.449 106 P HA -0.222 nan 4.420 nan 0.000 0.215 106 P C 1.758 179.072 177.300 0.023 0.000 1.157 106 P CA 2.314 65.365 63.100 -0.082 0.000 0.874 106 P CB -0.174 31.374 31.700 -0.254 0.000 0.790 107 A N -0.821 122.018 122.820 0.033 0.000 1.883 107 A HA -0.209 4.106 4.320 -0.009 0.000 0.217 107 A C 2.232 179.858 177.584 0.070 0.000 1.186 107 A CA 1.705 53.767 52.037 0.042 0.000 0.624 107 A CB -1.692 17.335 19.000 0.046 0.000 0.822 107 A HN 0.116 nan 8.150 nan 0.000 0.444 108 I N -2.040 118.583 120.570 0.089 0.000 2.226 108 I HA -0.257 3.908 4.170 -0.009 0.000 0.245 108 I C 2.318 178.477 176.117 0.071 0.000 1.100 108 I CA 1.443 62.780 61.300 0.062 0.000 1.374 108 I CB -0.390 37.619 38.000 0.015 0.000 1.057 108 I HN 0.303 nan 8.210 nan 0.000 0.413 109 F N 0.884 120.896 119.950 0.103 0.000 2.113 109 F HA -0.195 4.326 4.527 -0.010 0.000 0.297 109 F C 2.611 178.466 175.800 0.091 0.000 1.103 109 F CA 1.531 59.627 58.000 0.159 0.000 1.248 109 F CB -0.725 38.494 39.000 0.364 0.000 0.999 109 F HN -0.010 nan 8.300 nan 0.000 0.475 110 A N -0.295 122.643 122.820 0.196 0.000 1.883 110 A HA -0.148 4.167 4.320 -0.009 0.000 0.217 110 A C 2.325 179.928 177.584 0.031 0.000 1.186 110 A CA 2.185 54.258 52.037 0.060 0.000 0.624 110 A CB -1.213 17.766 19.000 -0.035 0.000 0.822 110 A HN 0.176 nan 8.150 nan 0.000 0.444 111 V N -0.280 119.651 119.914 0.029 0.000 2.407 111 V HA -0.083 4.032 4.120 -0.009 0.000 0.245 111 V C 2.834 178.978 176.094 0.084 0.000 1.041 111 V CA 1.707 64.033 62.300 0.045 0.000 1.040 111 V CB -1.488 30.356 31.823 0.036 0.000 0.671 111 V HN 0.600 nan 8.190 nan 0.000 0.455 112 G N -0.249 108.577 108.800 0.043 0.000 2.440 112 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.218 112 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.218 112 G C 1.462 176.373 174.900 0.017 0.000 1.154 112 G CA 0.992 46.096 45.100 0.007 0.000 0.767 112 G HN 0.572 nan 8.290 nan 0.000 0.552 113 E N -0.556 119.674 120.200 0.049 0.000 2.072 113 E HA -0.132 4.213 4.350 -0.009 0.000 0.191 113 E C 2.152 178.795 176.600 0.071 0.000 0.985 113 E CA 0.994 57.436 56.400 0.069 0.000 0.801 113 E CB -0.204 29.570 29.700 0.124 0.000 0.750 113 E HN 0.635 nan 8.360 nan 0.000 0.452 114 H N 0.457 119.526 119.070 -0.002 0.000 2.319 114 H HA -0.102 4.448 4.556 -0.009 0.000 0.299 114 H C 1.859 177.191 175.328 0.006 0.000 1.092 114 H CA 1.908 57.948 56.048 -0.013 0.000 1.302 114 H CB 0.023 29.756 29.762 -0.048 0.000 1.373 114 H HN 0.111 nan 8.280 nan 0.000 0.497 115 V N -2.345 117.535 119.914 -0.057 0.000 3.649 115 V HA 0.372 4.486 4.120 -0.009 0.000 0.275 115 V C 1.482 177.544 176.094 -0.053 0.000 1.281 115 V CA 0.504 62.751 62.300 -0.089 0.000 1.143 115 V CB -0.519 31.322 31.823 0.030 0.000 0.892 115 V HN 0.671 nan 8.190 nan 0.000 0.441 116 G N 0.652 109.427 108.800 -0.042 0.000 2.323 116 G HA2 -0.095 3.860 3.960 -0.009 0.000 0.292 116 G HA3 -0.095 3.860 3.960 -0.009 0.000 0.292 116 G C 0.345 175.237 174.900 -0.014 0.000 1.040 116 G CA 0.396 45.480 45.100 -0.027 0.000 0.942 116 G HN 1.673 nan 8.290 nan 0.000 0.506 117 A N -0.240 122.579 122.820 -0.003 0.000 2.386 117 A HA 0.619 4.934 4.320 -0.009 0.000 0.248 117 A C 0.645 178.220 177.584 -0.016 0.000 1.082 117 A CA -0.153 51.890 52.037 0.010 0.000 0.789 117 A CB 0.398 19.422 19.000 0.039 0.000 1.025 117 A HN 0.458 nan 8.150 nan 0.000 0.490 118 N N 0.384 119.076 118.700 -0.013 0.000 2.482 118 N HA 0.362 5.096 4.740 -0.009 0.000 0.279 118 N C 1.510 177.015 175.510 -0.009 0.000 1.182 118 N CA 0.369 53.400 53.050 -0.031 0.000 0.969 118 N CB 1.238 39.692 38.487 -0.055 0.000 1.201 118 N HN 0.652 nan 8.380 nan 0.000 0.523 119 G N -0.072 108.723 108.800 -0.008 0.000 2.469 119 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.219 119 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.219 119 G C 1.171 176.145 174.900 0.124 0.000 1.150 119 G CA 0.951 46.072 45.100 0.037 0.000 0.763 119 G HN 0.668 nan 8.290 nan 0.000 0.561 120 H N 0.309 119.347 119.070 -0.053 0.000 2.321 120 H HA -0.077 4.474 4.556 -0.009 0.000 0.300 120 H C 2.660 177.957 175.328 -0.053 0.000 1.087 120 H CA 1.034 57.045 56.048 -0.061 0.000 1.319 120 H CB 0.152 29.864 29.762 -0.082 0.000 1.379 120 H HN 0.249 nan 8.280 nan 0.000 0.501 121 N N 0.560 119.303 118.700 0.071 0.000 2.166 121 N HA -0.131 4.604 4.740 -0.009 0.000 0.186 121 N C 2.123 177.772 175.510 0.231 0.000 1.019 121 N CA 0.878 53.968 53.050 0.067 0.000 0.856 121 N CB -0.703 37.814 38.487 0.050 0.000 0.993 121 N HN 0.306 nan 8.380 nan 0.000 0.426 122 C N 0.913 120.293 119.300 0.133 0.000 2.432 122 C HA -0.010 4.444 4.460 -0.009 0.000 0.277 122 C C 2.832 177.899 174.990 0.127 0.000 1.249 122 C CA 0.276 59.350 59.018 0.095 0.000 1.725 122 C CB -1.224 26.493 27.740 -0.038 0.000 2.028 122 C HN 0.413 nan 8.230 nan 0.000 0.477 123 L N 0.631 121.913 121.223 0.098 0.000 2.093 123 L HA -0.156 4.178 4.340 -0.009 0.000 0.208 123 L C 2.640 179.555 176.870 0.076 0.000 1.085 123 L CA 1.547 56.447 54.840 0.101 0.000 0.755 123 L CB -0.713 41.349 42.059 0.003 0.000 0.904 123 L HN 0.399 nan 8.230 nan 0.000 0.435 124 K N 0.395 120.835 120.400 0.066 0.000 2.097 124 K HA -0.191 4.123 4.320 -0.009 0.000 0.206 124 K C 2.359 179.094 176.600 0.225 0.000 1.049 124 K CA 1.666 57.996 56.287 0.072 0.000 0.933 124 K CB -0.017 32.522 32.500 0.064 0.000 0.717 124 K HN 0.337 nan 8.250 nan 0.000 0.442 125 S N -0.267 115.650 115.700 0.363 0.000 2.399 125 S HA -0.202 4.262 4.470 -0.009 0.000 0.231 125 S C 2.017 176.735 174.600 0.196 0.000 1.022 125 S CA 0.804 59.143 58.200 0.230 0.000 0.983 125 S CB -0.636 62.638 63.200 0.123 0.000 0.803 125 S HN 0.420 nan 8.310 nan 0.000 0.480 126 Y N 2.822 123.144 120.300 0.037 0.000 2.163 126 Y HA 0.000 4.545 4.550 -0.009 0.000 0.288 126 Y C 2.469 178.342 175.900 -0.046 0.000 1.136 126 Y CA 0.615 58.720 58.100 0.007 0.000 1.147 126 Y CB -1.010 37.455 38.460 0.007 0.000 0.987 126 Y HN 0.167 nan 8.280 nan 0.000 0.509 127 V N 0.660 120.535 119.914 -0.066 0.000 2.324 127 V HA -0.345 3.769 4.120 -0.009 0.000 0.250 127 V C 2.654 178.645 176.094 -0.172 0.000 1.060 127 V CA 2.160 64.288 62.300 -0.286 0.000 1.042 127 V CB -0.885 30.611 31.823 -0.545 0.000 0.650 127 V HN 0.362 nan 8.190 nan 0.000 0.450 128 L N 0.072 121.267 121.223 -0.046 0.000 2.109 128 L HA 0.014 4.349 4.340 -0.009 0.000 0.207 128 L C 2.649 179.635 176.870 0.192 0.000 1.086 128 L CA 1.394 56.303 54.840 0.114 0.000 0.760 128 L CB -1.080 41.104 42.059 0.209 0.000 0.910 128 L HN 0.456 nan 8.230 nan 0.000 0.437 129 G N 0.473 109.381 108.800 0.180 0.000 2.418 129 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.217 129 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.217 129 G C 1.530 176.539 174.900 0.183 0.000 1.158 129 G CA 0.434 45.661 45.100 0.213 0.000 0.771 129 G HN 0.152 nan 8.290 nan 0.000 0.545 130 I N 0.771 121.410 120.570 0.114 0.000 2.315 130 I HA -0.062 4.102 4.170 -0.009 0.000 0.248 130 I C 2.547 178.732 176.117 0.114 0.000 1.117 130 I CA 1.217 62.529 61.300 0.021 0.000 1.404 130 I CB -0.768 37.111 38.000 -0.202 0.000 1.071 130 I HN 0.208 nan 8.210 nan 0.000 0.419 131 E N 1.022 121.288 120.200 0.109 0.000 2.110 131 E HA -0.138 4.207 4.350 -0.009 0.000 0.193 131 E C 2.267 178.947 176.600 0.134 0.000 0.988 131 E CA 0.982 57.433 56.400 0.085 0.000 0.804 131 E CB -0.074 29.590 29.700 -0.060 0.000 0.745 131 E HN 0.199 nan 8.360 nan 0.000 0.458 132 V N -0.383 119.653 119.914 0.202 0.000 2.261 132 V HA -0.264 3.851 4.120 -0.009 0.000 0.246 132 V C 2.357 178.481 176.094 0.049 0.000 1.047 132 V CA 1.656 64.042 62.300 0.143 0.000 1.015 132 V CB -0.544 31.397 31.823 0.196 0.000 0.642 132 V HN 0.182 nan 8.190 nan 0.000 0.446 133 V N 0.299 120.293 119.914 0.133 0.000 2.324 133 V HA -0.336 3.779 4.120 -0.009 0.000 0.250 133 V C 2.686 178.869 176.094 0.148 0.000 1.060 133 V CA 2.263 64.657 62.300 0.158 0.000 1.042 133 V CB -1.159 30.816 31.823 0.253 0.000 0.650 133 V HN 0.589 nan 8.190 nan 0.000 0.450 134 A N -0.558 122.401 122.820 0.231 0.000 1.902 134 A HA -0.223 4.091 4.320 -0.009 0.000 0.217 134 A C 2.398 179.982 177.584 0.001 0.000 1.181 134 A CA 2.472 54.585 52.037 0.128 0.000 0.623 134 A CB -0.984 18.149 19.000 0.222 0.000 0.818 134 A HN 0.514 nan 8.150 nan 0.000 0.443 135 T N 0.783 115.347 114.554 0.016 0.000 2.684 135 T HA -0.124 4.220 4.350 -0.009 0.000 0.267 135 T C 1.806 176.456 174.700 -0.083 0.000 1.036 135 T CA 1.652 63.747 62.100 -0.007 0.000 1.148 135 T CB -0.443 68.436 68.868 0.017 0.000 0.863 135 T HN 0.396 nan 8.240 nan 0.000 0.436 136 L N 0.621 121.735 121.223 -0.181 0.000 2.093 136 L HA 0.076 4.410 4.340 -0.009 0.000 0.208 136 L C 3.083 179.836 176.870 -0.196 0.000 1.085 136 L CA 1.215 55.873 54.840 -0.303 0.000 0.755 136 L CB -1.180 40.607 42.059 -0.453 0.000 0.904 136 L HN 0.337 nan 8.230 nan 0.000 0.435 137 G N 0.154 108.882 108.800 -0.120 0.000 2.446 137 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.217 137 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.217 137 G C 1.777 176.605 174.900 -0.119 0.000 1.168 137 G CA 0.561 45.598 45.100 -0.105 0.000 0.771 137 G HN 0.261 nan 8.290 nan 0.000 0.551 138 R N 0.390 120.820 120.500 -0.116 0.000 2.081 138 R HA -0.006 4.328 4.340 -0.009 0.000 0.235 138 R C 3.042 179.280 176.300 -0.103 0.000 1.131 138 R CA 1.185 57.226 56.100 -0.099 0.000 0.960 138 R CB -0.366 29.893 30.300 -0.069 0.000 0.856 138 R HN 0.368 nan 8.270 nan 0.000 0.436 139 A N 0.755 123.494 122.820 -0.135 0.000 1.902 139 A HA -0.129 4.185 4.320 -0.009 0.000 0.217 139 A C 2.313 179.794 177.584 -0.171 0.000 1.181 139 A CA 1.776 53.701 52.037 -0.186 0.000 0.623 139 A CB -0.544 18.262 19.000 -0.323 0.000 0.818 139 A HN 0.280 nan 8.150 nan 0.000 0.443 140 V N -3.298 116.520 119.914 -0.160 0.000 2.649 140 V HA 0.452 4.566 4.120 -0.009 0.000 0.248 140 V C 1.523 177.577 176.094 -0.066 0.000 1.054 140 V CA 0.872 63.095 62.300 -0.127 0.000 1.073 140 V CB -1.537 30.186 31.823 -0.167 0.000 0.699 140 V HN 1.760 nan 8.190 nan 0.000 0.463 141 G N 0.884 109.646 108.800 -0.063 0.000 2.593 141 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.237 141 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.237 141 G C 0.308 175.203 174.900 -0.009 0.000 1.312 141 G CA 0.404 45.476 45.100 -0.047 0.000 0.896 141 G HN 0.482 nan 8.290 nan 0.000 0.574 142 K N 0.692 121.083 120.400 -0.015 0.000 2.305 142 K HA 0.154 4.468 4.320 -0.009 0.000 0.199 142 K C 2.714 179.355 176.600 0.068 0.000 1.047 142 K CA 1.001 57.288 56.287 0.001 0.000 0.976 142 K CB -0.239 32.233 32.500 -0.047 0.000 0.765 142 K HN 0.660 nan 8.250 nan 0.000 0.474 143 G N 0.832 109.678 108.800 0.076 0.000 2.432 143 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.219 143 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.219 143 G C 1.288 176.300 174.900 0.187 0.000 1.135 143 G CA 1.086 46.252 45.100 0.109 0.000 0.767 143 G HN 0.326 nan 8.290 nan 0.000 0.550 144 H N -0.806 118.314 119.070 0.083 0.000 2.321 144 H HA -0.110 4.440 4.556 -0.010 0.000 0.300 144 H C 2.107 177.550 175.328 0.191 0.000 1.087 144 H CA 1.613 57.715 56.048 0.090 0.000 1.319 144 H CB -0.487 29.242 29.762 -0.054 0.000 1.379 144 H HN 0.336 nan 8.280 nan 0.000 0.501 145 Y N 0.554 120.849 120.300 -0.009 0.000 2.145 145 Y HA -0.156 4.389 4.550 -0.007 0.000 0.286 145 Y C 2.309 178.181 175.900 -0.048 0.000 1.145 145 Y CA 1.710 59.779 58.100 -0.052 0.000 1.148 145 Y CB -0.387 38.081 38.460 0.013 0.000 0.981 145 Y HN 0.212 nan 8.280 nan 0.000 0.507 146 L N -0.538 120.829 121.223 0.240 0.000 2.191 146 L HA -0.181 4.154 4.340 -0.009 0.000 0.212 146 L C 2.431 179.316 176.870 0.025 0.000 1.103 146 L CA 0.982 55.904 54.840 0.136 0.000 0.769 146 L CB -0.737 41.386 42.059 0.107 0.000 0.908 146 L HN 0.319 nan 8.230 nan 0.000 0.438 147 A N -0.711 122.134 122.820 0.041 0.000 2.208 147 A HA 0.304 4.618 4.320 -0.009 0.000 0.209 147 A C 1.725 179.206 177.584 -0.172 0.000 1.161 147 A CA 0.881 52.926 52.037 0.013 0.000 0.782 147 A CB -0.170 18.935 19.000 0.175 0.000 0.816 147 A HN 0.511 nan 8.150 nan 0.000 0.477 148 G N -3.005 105.625 108.800 -0.282 0.000 2.205 148 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.180 148 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.180 148 G C -0.165 174.369 174.900 -0.610 0.000 1.004 148 G CA -0.296 44.516 45.100 -0.480 0.000 0.670 148 G HN 0.357 nan 8.290 nan 0.000 0.496 149 W N 0.815 121.834 121.300 -0.467 0.000 2.251 149 W HA 0.655 5.309 4.660 -0.010 0.000 0.329 149 W C 0.806 177.039 176.519 -0.477 0.000 1.234 149 W CA -0.537 56.492 57.345 -0.528 0.000 1.228 149 W CB 0.537 29.430 29.460 -0.944 0.000 1.135 149 W HN 0.151 nan 8.180 nan 0.000 0.576 150 H N 3.813 122.822 119.070 -0.102 0.000 2.787 150 H HA 0.128 4.678 4.556 -0.010 0.000 0.275 150 H C -1.625 173.761 175.328 0.096 0.000 1.183 150 H CA -2.043 54.015 56.048 0.017 0.000 1.290 150 H CB 1.165 31.047 29.762 0.199 0.000 1.438 150 H HN 0.090 nan 8.280 nan 0.000 0.487 151 P HA -0.123 nan 4.420 nan 0.000 0.222 151 P C 1.472 178.785 177.300 0.022 0.000 1.147 151 P CA 0.871 64.049 63.100 0.130 0.000 0.790 151 P CB 0.296 32.137 31.700 0.235 0.000 0.780 152 T N -0.428 114.018 114.554 -0.180 0.000 2.653 152 T HA -0.215 4.129 4.350 -0.009 0.000 0.267 152 T C 1.860 176.484 174.700 -0.126 0.000 1.037 152 T CA 2.460 64.411 62.100 -0.248 0.000 1.159 152 T CB -0.777 67.710 68.868 -0.634 0.000 0.859 152 T HN 0.335 nan 8.240 nan 0.000 0.449 153 S N 0.504 116.132 115.700 -0.121 0.000 2.468 153 S HA -0.030 4.435 4.470 -0.009 0.000 0.226 153 S C 2.300 176.920 174.600 0.033 0.000 1.051 153 S CA 0.915 59.110 58.200 -0.008 0.000 0.943 153 S CB -0.651 62.561 63.200 0.020 0.000 0.810 153 S HN 0.680 nan 8.310 nan 0.000 0.509 154 T N 1.432 116.030 114.554 0.072 0.000 2.821 154 T HA 0.143 4.487 4.350 -0.009 0.000 0.267 154 T C 1.722 176.561 174.700 0.231 0.000 1.046 154 T CA 1.024 63.206 62.100 0.136 0.000 1.139 154 T CB -0.615 68.300 68.868 0.078 0.000 0.871 154 T HN 0.371 nan 8.240 nan 0.000 0.454 155 L N 0.152 121.506 121.223 0.218 0.000 2.357 155 L HA 0.383 4.717 4.340 -0.009 0.000 0.211 155 L C 3.113 180.152 176.870 0.282 0.000 1.075 155 L CA 0.592 55.631 54.840 0.332 0.000 0.830 155 L CB -0.776 41.401 42.059 0.197 0.000 0.996 155 L HN 0.414 nan 8.230 nan 0.000 0.467 156 G N 0.133 109.022 108.800 0.148 0.000 2.432 156 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.219 156 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.219 156 G C 1.626 176.579 174.900 0.088 0.000 1.135 156 G CA 0.932 46.103 45.100 0.119 0.000 0.767 156 G HN 0.167 nan 8.290 nan 0.000 0.550 157 V N 0.211 120.120 119.914 -0.009 0.000 2.469 157 V HA -0.151 3.963 4.120 -0.009 0.000 0.251 157 V C 2.494 178.537 176.094 -0.085 0.000 1.064 157 V CA 1.910 64.144 62.300 -0.110 0.000 1.066 157 V CB -0.473 31.195 31.823 -0.258 0.000 0.667 157 V HN 0.370 nan 8.190 nan 0.000 0.461 158 F N 1.092 121.144 119.950 0.171 0.000 2.325 158 F HA 0.124 4.645 4.527 -0.010 0.000 0.299 158 F C 2.375 178.317 175.800 0.236 0.000 1.090 158 F CA 1.131 59.261 58.000 0.217 0.000 1.392 158 F CB -1.310 37.757 39.000 0.111 0.000 1.053 158 F HN 0.252 nan 8.300 nan 0.000 0.521 159 G N 0.047 109.042 108.800 0.324 0.000 2.433 159 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.216 159 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.216 159 G C 1.956 176.990 174.900 0.224 0.000 1.186 159 G CA 0.949 46.204 45.100 0.259 0.000 0.779 159 G HN 0.425 nan 8.290 nan 0.000 0.543 160 A N 0.143 123.064 122.820 0.168 0.000 1.908 160 A HA -0.045 4.269 4.320 -0.009 0.000 0.218 160 A C 2.535 180.208 177.584 0.147 0.000 1.181 160 A CA 2.579 54.691 52.037 0.126 0.000 0.627 160 A CB -1.052 18.000 19.000 0.087 0.000 0.818 160 A HN 0.319 nan 8.150 nan 0.000 0.445 161 T N -0.195 114.479 114.554 0.200 0.000 2.708 161 T HA -0.130 4.214 4.350 -0.009 0.000 0.266 161 T C 2.034 176.865 174.700 0.219 0.000 1.037 161 T CA 1.974 64.209 62.100 0.225 0.000 1.146 161 T CB -0.597 68.481 68.868 0.351 0.000 0.865 161 T HN 0.580 nan 8.240 nan 0.000 0.435 162 T N 2.085 116.848 114.554 0.349 0.000 2.652 162 T HA -0.069 4.275 4.350 -0.009 0.000 0.267 162 T C 2.410 177.152 174.700 0.070 0.000 1.039 162 T CA 1.317 63.590 62.100 0.288 0.000 1.153 162 T CB -0.660 68.484 68.868 0.459 0.000 0.863 162 T HN 0.436 nan 8.240 nan 0.000 0.428 163 A N 1.489 124.359 122.820 0.083 0.000 1.877 163 A HA 0.111 4.425 4.320 -0.009 0.000 0.216 163 A C 2.660 180.216 177.584 -0.048 0.000 1.186 163 A CA 1.998 54.034 52.037 -0.002 0.000 0.620 163 A CB -1.200 17.834 19.000 0.058 0.000 0.822 163 A HN 0.519 nan 8.150 nan 0.000 0.443 164 A N -0.167 122.659 122.820 0.011 0.000 1.902 164 A HA 0.137 4.451 4.320 -0.009 0.000 0.217 164 A C 2.525 180.094 177.584 -0.025 0.000 1.181 164 A CA 2.224 54.270 52.037 0.015 0.000 0.623 164 A CB -1.078 17.958 19.000 0.061 0.000 0.818 164 A HN 1.092 nan 8.150 nan 0.000 0.443 165 A N -0.151 122.637 122.820 -0.054 0.000 1.883 165 A HA -0.091 4.223 4.320 -0.009 0.000 0.217 165 A C 2.193 179.649 177.584 -0.212 0.000 1.186 165 A CA 1.609 53.578 52.037 -0.113 0.000 0.624 165 A CB -0.686 18.218 19.000 -0.159 0.000 0.822 165 A HN 0.483 nan 8.150 nan 0.000 0.444 166 L N -0.825 120.176 121.223 -0.370 0.000 2.046 166 L HA -0.179 4.155 4.340 -0.009 0.000 0.208 166 L C 2.563 179.138 176.870 -0.491 0.000 1.077 166 L CA 1.118 55.499 54.840 -0.764 0.000 0.747 166 L CB -0.563 40.644 42.059 -1.421 0.000 0.896 166 L HN 0.363 nan 8.230 nan 0.000 0.432 167 L N -0.573 120.504 121.223 -0.243 0.000 2.141 167 L HA -0.191 4.144 4.340 -0.009 0.000 0.209 167 L C 2.237 179.146 176.870 0.066 0.000 1.094 167 L CA 0.943 55.795 54.840 0.020 0.000 0.763 167 L CB -0.281 41.804 42.059 0.045 0.000 0.908 167 L HN 0.273 nan 8.230 nan 0.000 0.437 168 L N -0.442 120.796 121.223 0.025 0.000 2.610 168 L HA 0.087 4.421 4.340 -0.009 0.000 0.232 168 L C 1.346 178.239 176.870 0.039 0.000 1.149 168 L CA 0.599 55.474 54.840 0.059 0.000 0.872 168 L CB -0.410 41.687 42.059 0.064 0.000 0.992 168 L HN 0.491 nan 8.230 nan 0.000 0.447 169 G N -0.146 108.670 108.800 0.027 0.000 2.131 169 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.223 169 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.223 169 G C 0.374 175.274 174.900 -0.001 0.000 0.990 169 G CA -0.147 44.984 45.100 0.053 0.000 0.671 169 G HN 0.469 nan 8.290 nan 0.000 0.521 170 A N 0.493 123.270 122.820 -0.072 0.000 2.540 170 A HA 0.492 4.806 4.320 -0.009 0.000 0.239 170 A C 0.846 178.381 177.584 -0.082 0.000 1.061 170 A CA 0.930 52.907 52.037 -0.101 0.000 0.758 170 A CB 0.180 19.080 19.000 -0.166 0.000 0.991 170 A HN 1.013 nan 8.150 nan 0.000 0.502 171 D N 1.337 121.699 120.400 -0.064 0.000 2.478 171 D HA 0.180 4.815 4.640 -0.009 0.000 0.269 171 D C 0.782 177.025 176.300 -0.095 0.000 1.232 171 D CA -0.190 53.782 54.000 -0.047 0.000 1.059 171 D CB 0.119 40.905 40.800 -0.022 0.000 1.104 171 D HN 0.580 nan 8.370 nan 0.000 0.566 172 E N -0.535 119.621 120.200 -0.072 0.000 2.070 172 E HA -0.278 4.066 4.350 -0.009 0.000 0.197 172 E C 1.675 178.198 176.600 -0.128 0.000 1.004 172 E CA 1.522 57.861 56.400 -0.101 0.000 0.805 172 E CB -0.049 29.622 29.700 -0.048 0.000 0.744 172 E HN 0.690 nan 8.360 nan 0.000 0.451 173 E N 0.821 120.969 120.200 -0.087 0.000 2.058 173 E HA -0.269 4.076 4.350 -0.009 0.000 0.194 173 E C 2.109 178.642 176.600 -0.111 0.000 0.997 173 E CA 1.396 57.747 56.400 -0.080 0.000 0.801 173 E CB 0.076 29.744 29.700 -0.053 0.000 0.746 173 E HN 0.263 nan 8.360 nan 0.000 0.450 174 Q N -0.042 119.687 119.800 -0.119 0.000 2.119 174 Q HA -0.143 4.191 4.340 -0.009 0.000 0.201 174 Q C 2.253 178.128 176.000 -0.208 0.000 0.972 174 Q CA 0.987 56.713 55.803 -0.129 0.000 0.847 174 Q CB -0.088 28.585 28.738 -0.108 0.000 0.903 174 Q HN 0.262 nan 8.270 nan 0.000 0.433 175 L N 1.071 122.111 121.223 -0.305 0.000 2.017 175 L HA -0.179 4.155 4.340 -0.009 0.000 0.208 175 L C 2.076 178.501 176.870 -0.742 0.000 1.073 175 L CA 1.778 56.277 54.840 -0.569 0.000 0.745 175 L CB -0.299 41.365 42.059 -0.657 0.000 0.894 175 L HN 0.027 nan 8.230 nan 0.000 0.432 176 R N -0.553 119.661 120.500 -0.478 0.000 2.091 176 R HA -0.168 4.167 4.340 -0.009 0.000 0.238 176 R C 2.173 178.417 176.300 -0.094 0.000 1.136 176 R CA 1.527 57.493 56.100 -0.223 0.000 0.959 176 R CB -0.623 29.634 30.300 -0.072 0.000 0.856 176 R HN 0.530 nan 8.270 nan 0.000 0.437 177 N N 0.520 119.158 118.700 -0.103 0.000 2.120 177 N HA -0.128 4.607 4.740 -0.009 0.000 0.188 177 N C 1.756 177.272 175.510 0.010 0.000 1.024 177 N CA 1.409 54.440 53.050 -0.030 0.000 0.852 177 N CB -0.105 38.365 38.487 -0.029 0.000 1.003 177 N HN 0.215 nan 8.380 nan 0.000 0.424 178 A N 1.047 123.835 122.820 -0.053 0.000 1.902 178 A HA -0.148 4.167 4.320 -0.009 0.000 0.217 178 A C 1.910 179.597 177.584 0.172 0.000 1.181 178 A CA 1.018 53.063 52.037 0.013 0.000 0.623 178 A CB -0.883 18.070 19.000 -0.079 0.000 0.818 178 A HN 0.379 nan 8.150 nan 0.000 0.443 179 W N -0.136 121.224 121.300 0.100 0.000 2.363 179 W HA -0.061 4.593 4.660 -0.009 0.000 0.296 179 W C 2.520 179.096 176.519 0.094 0.000 1.212 179 W CA 0.630 58.074 57.345 0.164 0.000 1.260 179 W CB -1.540 27.915 29.460 -0.009 0.000 1.131 179 W HN 0.411 nan 8.180 nan 0.000 0.530 180 G N 0.665 109.586 108.800 0.202 0.000 2.459 180 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.217 180 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.217 180 G C 1.595 176.575 174.900 0.134 0.000 1.183 180 G CA 1.447 46.607 45.100 0.101 0.000 0.776 180 G HN 0.209 nan 8.290 nan 0.000 0.552 181 I N 1.517 122.177 120.570 0.149 0.000 2.163 181 I HA -0.220 3.944 4.170 -0.009 0.000 0.243 181 I C 3.312 179.498 176.117 0.114 0.000 1.085 181 I CA 1.163 62.552 61.300 0.149 0.000 1.347 181 I CB -0.301 37.797 38.000 0.164 0.000 1.044 181 I HN 0.247 nan 8.210 nan 0.000 0.408 182 A N 0.702 123.599 122.820 0.129 0.000 1.972 182 A HA -0.145 4.169 4.320 -0.009 0.000 0.219 182 A C 2.522 180.065 177.584 -0.069 0.000 1.169 182 A CA 1.753 53.789 52.037 -0.002 0.000 0.635 182 A CB -0.805 18.171 19.000 -0.040 0.000 0.810 182 A HN 0.454 nan 8.150 nan 0.000 0.446 183 A N -0.906 122.016 122.820 0.170 0.000 2.019 183 A HA -0.037 4.277 4.320 -0.009 0.000 0.219 183 A C 2.202 179.845 177.584 0.098 0.000 1.164 183 A CA 1.812 54.002 52.037 0.255 0.000 0.644 183 A CB -0.566 18.606 19.000 0.288 0.000 0.805 183 A HN 0.400 nan 8.150 nan 0.000 0.449 184 S N 0.003 115.744 115.700 0.068 0.000 2.593 184 S HA 0.060 4.525 4.470 -0.009 0.000 0.217 184 S C 0.782 175.408 174.600 0.044 0.000 0.966 184 S CA -0.024 58.207 58.200 0.052 0.000 0.914 184 S CB -0.200 63.035 63.200 0.059 0.000 0.776 184 S HN 0.633 nan 8.310 nan 0.000 0.523 185 N N 1.032 119.744 118.700 0.020 0.000 2.351 185 N HA 0.098 4.832 4.740 -0.009 0.000 0.254 185 N C -0.691 174.812 175.510 -0.012 0.000 1.241 185 N CA 0.055 53.109 53.050 0.007 0.000 0.883 185 N CB 1.148 39.630 38.487 -0.007 0.000 1.202 185 N HN 0.076 nan 8.380 nan 0.000 0.512 186 S N 1.291 117.000 115.700 0.016 0.000 2.422 186 S HA 0.569 5.034 4.470 -0.009 0.000 0.298 186 S C 0.089 174.784 174.600 0.158 0.000 1.118 186 S CA -0.380 57.853 58.200 0.056 0.000 1.083 186 S CB -0.188 63.102 63.200 0.149 0.000 0.971 186 S HN 0.401 nan 8.310 nan 0.000 0.478 187 C N 1.425 120.817 119.300 0.154 0.000 3.284 187 C HA 1.007 5.462 4.460 -0.009 0.000 0.348 187 C C 0.033 175.091 174.990 0.114 0.000 1.448 187 C CA -0.178 58.977 59.018 0.228 0.000 1.223 187 C CB 0.430 28.267 27.740 0.162 0.000 1.588 187 C HN 1.726 nan 8.230 nan 0.000 0.451 188 G N 0.653 109.479 108.800 0.043 0.000 3.187 188 G HA2 0.473 4.428 3.960 -0.009 0.000 0.682 188 G HA3 0.473 4.428 3.960 -0.009 0.000 0.682 188 G C -1.260 173.532 174.900 -0.180 0.000 1.266 188 G CA -0.211 44.667 45.100 -0.369 0.000 0.902 188 G HN 2.263 nan 8.290 nan 0.000 0.589 189 I N 0.463 120.911 120.570 -0.204 0.000 2.740 189 I HA 0.689 4.853 4.170 -0.009 0.000 0.303 189 I C 1.104 177.104 176.117 -0.196 0.000 1.044 189 I CA -1.717 59.447 61.300 -0.227 0.000 1.064 189 I CB 1.804 39.597 38.000 -0.345 0.000 1.249 189 I HN 0.383 nan 8.210 nan 0.000 0.433 190 I N 2.448 122.705 120.570 -0.521 0.000 2.454 190 I HA -0.153 4.011 4.170 -0.009 0.000 0.254 190 I C 2.356 177.996 176.117 -0.794 0.000 1.156 190 I CA 1.233 61.879 61.300 -1.091 0.000 1.433 190 I CB -0.348 36.915 38.000 -1.228 0.000 1.082 190 I HN 0.750 nan 8.210 nan 0.000 0.432 191 K N 0.866 120.999 120.400 -0.445 0.000 2.280 191 K HA -0.129 4.185 4.320 -0.009 0.000 0.202 191 K C 1.338 177.843 176.600 -0.157 0.000 1.047 191 K CA 0.875 56.985 56.287 -0.295 0.000 0.942 191 K CB 0.018 32.380 32.500 -0.230 0.000 0.739 191 K HN 0.304 nan 8.250 nan 0.000 0.457 192 N N 0.325 118.980 118.700 -0.075 0.000 2.461 192 N HA -0.034 4.700 4.740 -0.009 0.000 0.188 192 N C -0.456 175.080 175.510 0.043 0.000 1.134 192 N CA 0.322 53.384 53.050 0.020 0.000 0.878 192 N CB 0.106 38.651 38.487 0.097 0.000 0.972 192 N HN -0.025 nan 8.380 nan 0.000 0.456 193 F N 0.807 120.562 119.950 -0.325 0.000 2.518 193 F HA 0.236 4.757 4.527 -0.010 0.000 0.359 193 F C 1.898 177.481 175.800 -0.362 0.000 1.118 193 F CA -0.023 57.618 58.000 -0.598 0.000 1.287 193 F CB 0.032 38.518 39.000 -0.857 0.000 1.132 193 F HN 0.192 nan 8.300 nan 0.000 0.587 194 G N 1.347 109.968 108.800 -0.299 0.000 2.143 194 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.248 194 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.248 194 G C 0.123 174.961 174.900 -0.103 0.000 0.991 194 G CA 0.375 45.445 45.100 -0.051 0.000 0.689 194 G HN 1.092 nan 8.290 nan 0.000 0.522 195 T N -3.970 110.535 114.554 -0.081 0.000 2.887 195 T HA 0.700 5.045 4.350 -0.009 0.000 0.292 195 T C 1.371 176.027 174.700 -0.074 0.000 1.087 195 T CA -0.163 61.899 62.100 -0.063 0.000 1.009 195 T CB 1.433 70.283 68.868 -0.030 0.000 1.203 195 T HN 0.035 nan 8.240 nan 0.000 0.518 196 M N 0.506 120.079 119.600 -0.045 0.000 2.549 196 M HA 0.002 4.476 4.480 -0.009 0.000 0.260 196 M C 1.908 178.170 176.300 -0.064 0.000 1.076 196 M CA 0.967 56.241 55.300 -0.043 0.000 1.090 196 M CB -0.562 32.039 32.600 0.002 0.000 1.418 196 M HN 0.750 nan 8.290 nan 0.000 0.486 197 T N 0.297 114.810 114.554 -0.069 0.000 2.951 197 T HA -0.106 4.238 4.350 -0.009 0.000 0.268 197 T C 1.714 176.233 174.700 -0.302 0.000 1.073 197 T CA 0.971 63.025 62.100 -0.076 0.000 1.134 197 T CB -0.048 68.821 68.868 0.003 0.000 0.884 197 T HN 0.406 nan 8.240 nan 0.000 0.479 198 K N 1.204 121.376 120.400 -0.380 0.000 2.009 198 K HA -0.098 4.216 4.320 -0.009 0.000 0.210 198 K C -0.702 175.784 176.600 -0.189 0.000 1.049 198 K CA 1.391 57.343 56.287 -0.559 0.000 0.929 198 K CB -0.633 31.623 32.500 -0.405 0.000 0.714 198 K HN 0.259 nan 8.250 nan 0.000 0.440 199 P HA -0.169 nan 4.420 nan 0.000 0.223 199 P C 1.410 178.701 177.300 -0.015 0.000 1.151 199 P CA 1.205 64.348 63.100 0.071 0.000 0.787 199 P CB -0.128 31.555 31.700 -0.029 0.000 0.788 200 M N -0.658 118.910 119.600 -0.052 0.000 2.202 200 M HA -0.197 4.278 4.480 -0.009 0.000 0.262 200 M C 2.101 178.494 176.300 0.155 0.000 1.063 200 M CA 1.777 57.080 55.300 0.004 0.000 1.097 200 M CB -0.700 31.956 32.600 0.094 0.000 1.382 200 M HN 0.045 nan 8.290 nan 0.000 0.413 201 H N -0.843 118.295 119.070 0.114 0.000 2.319 201 H HA -0.172 4.378 4.556 -0.010 0.000 0.297 201 H C 2.174 177.536 175.328 0.056 0.000 1.097 201 H CA 1.904 58.033 56.048 0.136 0.000 1.285 201 H CB -0.316 29.600 29.762 0.257 0.000 1.368 201 H HN 0.577 nan 8.280 nan 0.000 0.495 202 T N -2.171 112.459 114.554 0.127 0.000 2.896 202 T HA -0.010 4.335 4.350 -0.009 0.000 0.263 202 T C 2.368 177.050 174.700 -0.030 0.000 1.050 202 T CA 0.716 62.818 62.100 0.004 0.000 1.140 202 T CB -0.652 68.162 68.868 -0.090 0.000 0.877 202 T HN 0.412 nan 8.240 nan 0.000 0.457 203 G N 1.302 110.028 108.800 -0.124 0.000 2.440 203 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.218 203 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.218 203 G C 1.882 176.838 174.900 0.093 0.000 1.154 203 G CA 1.001 45.937 45.100 -0.274 0.000 0.767 203 G HN 0.543 nan 8.290 nan 0.000 0.552 204 S N 0.875 116.699 115.700 0.206 0.000 2.383 204 S HA 0.042 4.506 4.470 -0.009 0.000 0.227 204 S C 2.766 177.452 174.600 0.144 0.000 1.026 204 S CA 1.122 59.481 58.200 0.266 0.000 0.981 204 S CB -0.300 63.035 63.200 0.225 0.000 0.818 204 S HN 0.581 nan 8.310 nan 0.000 0.472 205 A N 1.490 124.369 122.820 0.098 0.000 1.930 205 A HA 0.174 4.488 4.320 -0.009 0.000 0.217 205 A C 2.316 179.932 177.584 0.054 0.000 1.175 205 A CA 1.599 53.667 52.037 0.052 0.000 0.627 205 A CB -0.998 18.023 19.000 0.036 0.000 0.815 205 A HN 0.495 nan 8.150 nan 0.000 0.443 206 A N -0.135 122.718 122.820 0.055 0.000 1.855 206 A HA -0.154 4.161 4.320 -0.009 0.000 0.215 206 A C 2.255 179.890 177.584 0.085 0.000 1.191 206 A CA 1.772 53.837 52.037 0.048 0.000 0.613 206 A CB -0.570 18.431 19.000 0.001 0.000 0.829 206 A HN 0.536 nan 8.150 nan 0.000 0.442 207 R N -0.390 120.190 120.500 0.134 0.000 2.083 207 R HA -0.183 4.151 4.340 -0.009 0.000 0.237 207 R C 1.781 178.161 176.300 0.135 0.000 1.137 207 R CA 1.940 58.142 56.100 0.170 0.000 0.951 207 R CB -0.317 30.112 30.300 0.215 0.000 0.851 207 R HN 0.518 nan 8.270 nan 0.000 0.434 208 N N -0.283 118.471 118.700 0.090 0.000 2.244 208 N HA -0.083 4.652 4.740 -0.009 0.000 0.183 208 N C 1.613 177.160 175.510 0.062 0.000 1.016 208 N CA 1.370 54.450 53.050 0.050 0.000 0.866 208 N CB -0.550 37.949 38.487 0.020 0.000 0.980 208 N HN 0.418 nan 8.380 nan 0.000 0.430 209 G N 0.719 109.560 108.800 0.068 0.000 2.421 209 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.216 209 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.216 209 G C 1.679 176.653 174.900 0.123 0.000 1.171 209 G CA 0.832 45.984 45.100 0.087 0.000 0.775 209 G HN 0.191 nan 8.290 nan 0.000 0.543 210 V N 0.632 120.628 119.914 0.137 0.000 2.343 210 V HA -0.119 3.995 4.120 -0.009 0.000 0.247 210 V C 2.676 178.953 176.094 0.306 0.000 1.051 210 V CA 1.571 63.973 62.300 0.171 0.000 1.036 210 V CB -0.471 31.415 31.823 0.105 0.000 0.654 210 V HN 0.324 nan 8.190 nan 0.000 0.451 211 L N 0.163 121.567 121.223 0.302 0.000 2.027 211 L HA -0.105 4.230 4.340 -0.009 0.000 0.206 211 L C 2.552 179.535 176.870 0.188 0.000 1.074 211 L CA 2.108 57.086 54.840 0.231 0.000 0.745 211 L CB -0.784 41.258 42.059 -0.028 0.000 0.898 211 L HN 0.283 nan 8.230 nan 0.000 0.433 212 S N -0.078 115.695 115.700 0.121 0.000 2.359 212 S HA -0.205 4.260 4.470 -0.009 0.000 0.224 212 S C 2.103 176.775 174.600 0.119 0.000 1.035 212 S CA 1.222 59.481 58.200 0.099 0.000 1.018 212 S CB -0.726 62.533 63.200 0.097 0.000 0.876 212 S HN 0.665 nan 8.310 nan 0.000 0.448 213 A N 0.584 123.488 122.820 0.140 0.000 1.883 213 A HA -0.176 4.138 4.320 -0.009 0.000 0.217 213 A C 1.867 179.538 177.584 0.144 0.000 1.186 213 A CA 1.641 53.742 52.037 0.107 0.000 0.624 213 A CB -1.178 17.882 19.000 0.100 0.000 0.822 213 A HN 0.710 nan 8.150 nan 0.000 0.444 214 W N 0.578 121.917 121.300 0.064 0.000 2.355 214 W HA -0.154 4.500 4.660 -0.010 0.000 0.309 214 W C 1.836 178.376 176.519 0.036 0.000 1.206 214 W CA 1.936 59.333 57.345 0.085 0.000 1.284 214 W CB -0.354 29.249 29.460 0.238 0.000 1.145 214 W HN 0.259 nan 8.180 nan 0.000 0.502 215 L N -0.039 121.279 121.223 0.158 0.000 2.042 215 L HA -0.277 4.058 4.340 -0.009 0.000 0.210 215 L C 2.797 179.625 176.870 -0.070 0.000 1.076 215 L CA 1.772 56.560 54.840 -0.087 0.000 0.749 215 L CB -1.278 40.673 42.059 -0.180 0.000 0.893 215 L HN 0.007 nan 8.230 nan 0.000 0.432 216 S N -0.499 115.195 115.700 -0.010 0.000 2.400 216 S HA -0.167 4.298 4.470 -0.009 0.000 0.232 216 S C 1.946 176.494 174.600 -0.087 0.000 1.025 216 S CA 1.120 59.313 58.200 -0.012 0.000 0.993 216 S CB -0.010 63.175 63.200 -0.024 0.000 0.808 216 S HN 0.252 nan 8.310 nan 0.000 0.478 217 M N 0.855 120.357 119.600 -0.164 0.000 2.557 217 M HA 0.145 4.619 4.480 -0.009 0.000 0.259 217 M C 1.050 177.194 176.300 -0.260 0.000 1.086 217 M CA 0.756 55.936 55.300 -0.199 0.000 1.096 217 M CB -0.790 31.684 32.600 -0.209 0.000 1.424 217 M HN 0.305 nan 8.290 nan 0.000 0.488 218 Q N -0.391 119.211 119.800 -0.330 0.000 2.246 218 Q HA 0.223 4.557 4.340 -0.009 0.000 0.202 218 Q C 0.458 176.395 176.000 -0.105 0.000 0.883 218 Q CA -0.011 55.616 55.803 -0.293 0.000 0.952 218 Q CB 0.067 28.523 28.738 -0.470 0.000 1.078 218 Q HN 0.439 nan 8.270 nan 0.000 0.493 219 S N 0.181 115.842 115.700 -0.065 0.000 3.586 219 S HA -0.204 4.260 4.470 -0.009 0.000 0.309 219 S C -0.189 174.424 174.600 0.020 0.000 1.195 219 S CA 0.255 58.438 58.200 -0.027 0.000 0.895 219 S CB -2.013 61.163 63.200 -0.041 0.000 0.983 219 S HN 0.562 nan 8.310 nan 0.000 0.563 220 F N 3.475 123.369 119.950 -0.095 0.000 2.445 220 F HA 0.442 4.963 4.527 -0.009 0.000 0.359 220 F C 0.959 176.733 175.800 -0.044 0.000 1.101 220 F CA 0.261 58.226 58.000 -0.058 0.000 1.177 220 F CB 0.738 39.709 39.000 -0.050 0.000 1.110 220 F HN 0.180 nan 8.300 nan 0.000 0.522 221 T N 2.685 117.080 114.554 -0.265 0.000 2.875 221 T HA 0.821 5.165 4.350 -0.009 0.000 0.284 221 T C 0.063 174.718 174.700 -0.074 0.000 0.995 221 T CA -0.431 61.592 62.100 -0.129 0.000 1.060 221 T CB 1.527 70.300 68.868 -0.158 0.000 0.967 221 T HN 0.832 nan 8.240 nan 0.000 0.476 222 G N -0.621 108.184 108.800 0.008 0.000 2.733 222 G HA2 0.495 4.450 3.960 -0.009 0.000 0.288 222 G HA3 0.495 4.450 3.960 -0.009 0.000 0.288 222 G C -0.646 174.255 174.900 0.002 0.000 1.373 222 G CA -0.880 44.237 45.100 0.028 0.000 0.895 222 G HN 1.091 nan 8.290 nan 0.000 0.479 223 C N -0.036 119.264 119.300 0.000 0.000 2.596 223 C HA 0.230 4.685 4.460 -0.009 0.000 0.414 223 C C 1.549 176.530 174.990 -0.015 0.000 1.396 223 C CA 0.260 59.269 59.018 -0.015 0.000 1.698 223 C CB -0.507 27.219 27.740 -0.024 0.000 2.572 223 C HN 0.762 nan 8.230 nan 0.000 0.604 224 Q N 2.010 121.802 119.800 -0.013 0.000 2.280 224 Q HA 0.065 4.400 4.340 -0.009 0.000 0.201 224 Q C 1.179 177.186 176.000 0.012 0.000 0.890 224 Q CA 0.647 56.449 55.803 -0.002 0.000 0.947 224 Q CB 0.324 29.059 28.738 -0.005 0.000 1.081 224 Q HN 0.987 nan 8.270 nan 0.000 0.502 225 T N -3.973 110.575 114.554 -0.009 0.000 3.415 225 T HA 0.180 4.525 4.350 -0.009 0.000 0.282 225 T C 0.816 175.483 174.700 -0.055 0.000 1.007 225 T CA -0.297 61.806 62.100 0.004 0.000 0.958 225 T CB 0.437 69.318 68.868 0.021 0.000 1.171 225 T HN -0.050 nan 8.240 nan 0.000 0.500 226 V N 0.488 120.300 119.914 -0.171 0.000 2.809 226 V HA 0.107 4.221 4.120 -0.009 0.000 0.256 226 V C 1.169 177.110 176.094 -0.255 0.000 1.080 226 V CA 1.296 63.455 62.300 -0.235 0.000 1.102 226 V CB -0.814 30.853 31.823 -0.261 0.000 0.705 226 V HN 0.673 nan 8.190 nan 0.000 0.475 227 F N -0.213 119.690 119.950 -0.078 0.000 2.765 227 F HA 0.290 4.812 4.527 -0.008 0.000 0.302 227 F C 0.728 176.384 175.800 -0.240 0.000 1.111 227 F CA -0.985 56.886 58.000 -0.215 0.000 1.359 227 F CB -0.406 38.485 39.000 -0.181 0.000 1.097 227 F HN 0.220 nan 8.300 nan 0.000 0.577 228 D N 0.530 120.941 120.400 0.019 0.000 2.253 228 D HA 0.266 4.900 4.640 -0.009 0.000 0.249 228 D C 0.046 176.318 176.300 -0.046 0.000 1.049 228 D CA -0.012 53.982 54.000 -0.011 0.000 0.929 228 D CB 0.641 41.473 40.800 0.054 0.000 1.176 228 D HN -0.108 nan 8.370 nan 0.000 0.437 229 D N -0.519 119.852 120.400 -0.049 0.000 9.601 229 D HA -0.177 4.458 4.640 -0.009 0.000 0.351 229 D C 0.723 176.986 176.300 -0.063 0.000 2.917 229 D CA 0.865 54.840 54.000 -0.041 0.000 2.218 229 D CB -0.535 40.255 40.800 -0.018 0.000 1.166 229 D HN 0.375 nan 8.370 nan 0.000 1.105 230 A N 0.135 122.926 122.820 -0.049 0.000 1.978 230 A HA -0.171 4.143 4.320 -0.009 0.000 0.220 230 A C 1.772 179.318 177.584 -0.063 0.000 1.170 230 A CA 2.301 54.306 52.037 -0.053 0.000 0.636 230 A CB -0.284 18.695 19.000 -0.035 0.000 0.810 230 A HN 0.504 nan 8.150 nan 0.000 0.448 231 E N 0.031 120.198 120.200 -0.055 0.000 2.358 231 E HA 0.160 4.504 4.350 -0.009 0.000 0.195 231 E C 1.301 177.852 176.600 -0.082 0.000 1.010 231 E CA 0.445 56.810 56.400 -0.058 0.000 0.856 231 E CB -0.327 29.349 29.700 -0.041 0.000 0.795 231 E HN 0.541 nan 8.360 nan 0.000 0.504 232 G N 0.318 109.063 108.800 -0.091 0.000 2.606 232 G HA2 0.111 4.066 3.960 -0.009 0.000 0.252 232 G HA3 0.111 4.066 3.960 -0.009 0.000 0.252 232 G C 0.731 175.530 174.900 -0.169 0.000 1.206 232 G CA -0.479 44.553 45.100 -0.112 0.000 0.861 232 G HN 0.155 nan 8.290 nan 0.000 0.561 233 I N 0.421 120.881 120.570 -0.183 0.000 2.439 233 I HA -0.051 4.113 4.170 -0.009 0.000 0.251 233 I C 2.462 178.327 176.117 -0.420 0.000 1.139 233 I CA 0.905 61.998 61.300 -0.344 0.000 1.438 233 I CB -0.096 37.766 38.000 -0.230 0.000 1.085 233 I HN 0.484 nan 8.210 nan 0.000 0.427 234 L N 0.230 121.304 121.223 -0.248 0.000 2.017 234 L HA -0.181 4.154 4.340 -0.009 0.000 0.208 234 L C 2.711 179.448 176.870 -0.222 0.000 1.073 234 L CA 1.449 56.133 54.840 -0.260 0.000 0.745 234 L CB -1.281 40.569 42.059 -0.349 0.000 0.894 234 L HN 0.299 nan 8.230 nan 0.000 0.432 235 A N -0.043 122.656 122.820 -0.202 0.000 1.902 235 A HA -0.217 4.097 4.320 -0.009 0.000 0.217 235 A C 2.320 179.828 177.584 -0.126 0.000 1.181 235 A CA 1.667 53.617 52.037 -0.145 0.000 0.623 235 A CB -0.502 18.426 19.000 -0.120 0.000 0.818 235 A HN 0.328 nan 8.150 nan 0.000 0.443 236 M N -1.762 117.722 119.600 -0.192 0.000 2.149 236 M HA -0.175 4.299 4.480 -0.009 0.000 0.261 236 M C 1.335 177.565 176.300 -0.117 0.000 1.064 236 M CA 1.392 56.574 55.300 -0.196 0.000 1.102 236 M CB -0.349 32.051 32.600 -0.333 0.000 1.369 236 M HN 0.514 nan 8.290 nan 0.000 0.408 237 Y N -0.261 119.901 120.300 -0.230 0.000 2.502 237 Y HA 0.243 4.788 4.550 -0.009 0.000 0.295 237 Y C 1.686 177.484 175.900 -0.170 0.000 1.193 237 Y CA 0.351 58.263 58.100 -0.314 0.000 1.295 237 Y CB -0.554 37.486 38.460 -0.700 0.000 1.059 237 Y HN 0.439 nan 8.280 nan 0.000 0.514 238 G N -1.045 107.768 108.800 0.021 0.000 2.168 238 G HA2 -0.091 3.864 3.960 -0.009 0.000 0.197 238 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.197 238 G C 0.466 175.344 174.900 -0.038 0.000 0.997 238 G CA -0.217 44.891 45.100 0.013 0.000 0.658 238 G HN 0.572 nan 8.290 nan 0.000 0.513 239 A N -0.084 122.684 122.820 -0.088 0.000 2.366 239 A HA 0.622 4.937 4.320 -0.009 0.000 0.249 239 A C 0.670 178.191 177.584 -0.105 0.000 1.084 239 A CA 0.218 52.181 52.037 -0.123 0.000 0.794 239 A CB 0.445 19.321 19.000 -0.206 0.000 1.034 239 A HN 0.342 nan 8.150 nan 0.000 0.491 240 Q N 1.408 121.147 119.800 -0.101 0.000 2.361 240 Q HA 0.281 4.616 4.340 -0.009 0.000 0.250 240 Q C -2.188 173.753 176.000 -0.097 0.000 1.023 240 Q CA -1.844 53.913 55.803 -0.077 0.000 0.915 240 Q CB 0.799 29.507 28.738 -0.051 0.000 1.238 240 Q HN 0.533 nan 8.270 nan 0.000 0.451 241 P HA 0.312 nan 4.420 nan 0.000 0.274 241 P C 0.204 177.480 177.300 -0.039 0.000 1.260 241 P CA 0.267 63.310 63.100 -0.094 0.000 0.793 241 P CB 0.565 32.219 31.700 -0.077 0.000 1.048 242 G N -0.096 108.700 108.800 -0.007 0.000 2.627 242 G HA2 -0.141 3.813 3.960 -0.009 0.000 0.214 242 G HA3 -0.141 3.813 3.960 -0.009 0.000 0.214 242 G C -2.025 172.954 174.900 0.132 0.000 1.331 242 G CA -0.182 44.953 45.100 0.058 0.000 0.891 242 G HN 0.356 nan 8.290 nan 0.000 0.539 243 P HA -0.104 nan 4.420 nan 0.000 0.217 243 P C 1.479 178.926 177.300 0.246 0.000 1.148 243 P CA 1.866 65.098 63.100 0.221 0.000 0.834 243 P CB -0.056 31.692 31.700 0.080 0.000 0.783 244 E N -0.291 119.985 120.200 0.126 0.000 2.209 244 E HA -0.139 4.205 4.350 -0.009 0.000 0.196 244 E C 2.205 178.860 176.600 0.091 0.000 0.993 244 E CA 0.658 57.111 56.400 0.088 0.000 0.819 244 E CB -0.839 28.878 29.700 0.029 0.000 0.745 244 E HN 0.366 nan 8.360 nan 0.000 0.477 245 L N -0.318 120.939 121.223 0.057 0.000 2.081 245 L HA -0.203 4.131 4.340 -0.009 0.000 0.212 245 L C 2.251 179.210 176.870 0.148 0.000 1.080 245 L CA 1.148 55.942 54.840 -0.078 0.000 0.754 245 L CB -0.426 41.400 42.059 -0.390 0.000 0.893 245 L HN 0.084 nan 8.230 nan 0.000 0.433 246 F N 0.167 120.246 119.950 0.215 0.000 2.451 246 F HA -0.157 4.365 4.527 -0.010 0.000 0.299 246 F C 2.205 178.074 175.800 0.115 0.000 1.101 246 F CA 0.697 58.819 58.000 0.202 0.000 1.436 246 F CB -0.518 38.551 39.000 0.115 0.000 1.074 246 F HN 0.202 nan 8.300 nan 0.000 0.553 247 N N 0.451 119.290 118.700 0.232 0.000 2.289 247 N HA -0.153 4.582 4.740 -0.009 0.000 0.184 247 N C 2.064 177.633 175.510 0.099 0.000 1.016 247 N CA 1.152 54.280 53.050 0.129 0.000 0.872 247 N CB -0.557 37.977 38.487 0.079 0.000 0.973 247 N HN 0.290 nan 8.380 nan 0.000 0.433 248 A N 1.173 124.060 122.820 0.112 0.000 2.019 248 A HA -0.071 4.244 4.320 -0.009 0.000 0.219 248 A C 1.855 179.495 177.584 0.094 0.000 1.164 248 A CA 1.257 53.346 52.037 0.087 0.000 0.644 248 A CB -0.387 18.673 19.000 0.100 0.000 0.805 248 A HN 0.486 nan 8.150 nan 0.000 0.449 249 M N -1.081 118.583 119.600 0.108 0.000 2.502 249 M HA 0.205 4.679 4.480 -0.009 0.000 0.351 249 M C 1.196 177.566 176.300 0.117 0.000 1.118 249 M CA 0.303 55.661 55.300 0.096 0.000 0.952 249 M CB 0.183 32.764 32.600 -0.032 0.000 1.424 249 M HN 0.410 nan 8.290 nan 0.000 0.529 250 Q N 2.154 122.016 119.800 0.103 0.000 2.124 250 Q HA -0.070 4.265 4.340 -0.009 0.000 0.202 250 Q C 0.402 176.438 176.000 0.061 0.000 0.977 250 Q CA 1.324 57.178 55.803 0.086 0.000 0.850 250 Q CB -0.412 28.369 28.738 0.071 0.000 0.901 250 Q HN 0.618 nan 8.270 nan 0.000 0.429 251 K N 0.645 121.072 120.400 0.045 0.000 3.109 251 K HA 0.202 4.516 4.320 -0.009 0.000 0.214 251 K C -1.085 175.500 176.600 -0.025 0.000 1.196 251 K CA -0.603 55.685 56.287 0.001 0.000 1.115 251 K CB 0.148 32.631 32.500 -0.028 0.000 1.103 251 K HN 0.060 nan 8.250 nan 0.000 0.467 252 F N 1.663 121.541 119.950 -0.121 0.000 2.571 252 F HA 0.021 4.542 4.527 -0.009 0.000 0.390 252 F C 1.359 176.920 175.800 -0.399 0.000 1.043 252 F CA 1.451 59.353 58.000 -0.163 0.000 1.164 252 F CB 0.210 39.155 39.000 -0.090 0.000 1.049 252 F HN 0.645 nan 8.300 nan 0.000 0.552 253 G N 3.537 111.738 108.800 -0.998 0.000 2.168 253 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.263 253 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.263 253 G C 0.237 174.437 174.900 -1.168 0.000 0.977 253 G CA 0.514 44.460 45.100 -1.924 0.000 0.659 253 G HN 1.415 nan 8.290 nan 0.000 0.533 254 T N -1.054 113.164 114.554 -0.559 0.000 3.296 254 T HA 0.630 4.975 4.350 -0.009 0.000 0.333 254 T C -2.284 172.308 174.700 -0.180 0.000 1.280 254 T CA -0.717 61.196 62.100 -0.311 0.000 1.558 254 T CB 2.917 71.670 68.868 -0.191 0.000 0.929 254 T HN 0.292 nan 8.240 nan 0.000 0.596 255 P HA 0.444 nan 4.420 nan 0.000 0.283 255 P C -0.482 176.697 177.300 -0.202 0.000 1.271 255 P CA -0.840 62.157 63.100 -0.172 0.000 0.841 255 P CB 1.001 32.682 31.700 -0.032 0.000 1.122 256 W N 0.293 121.560 121.300 -0.055 0.000 2.295 256 W HA 0.246 4.900 4.660 -0.010 0.000 0.335 256 W C 1.633 178.128 176.519 -0.039 0.000 1.351 256 W CA -0.224 57.066 57.345 -0.092 0.000 1.273 256 W CB -0.157 29.248 29.460 -0.092 0.000 1.214 256 W HN 0.446 nan 8.180 nan 0.000 0.563 257 A N 3.886 126.846 122.820 0.232 0.000 2.067 257 A HA -0.165 4.150 4.320 -0.009 0.000 0.219 257 A C 1.778 179.523 177.584 0.270 0.000 1.158 257 A CA 0.962 53.155 52.037 0.261 0.000 0.661 257 A CB -0.511 18.701 19.000 0.353 0.000 0.801 257 A HN 0.822 nan 8.150 nan 0.000 0.452 258 I N -0.751 119.893 120.570 0.122 0.000 2.756 258 I HA -0.169 3.995 4.170 -0.009 0.000 0.262 258 I C 1.788 177.921 176.117 0.025 0.000 1.225 258 I CA 0.970 62.238 61.300 -0.053 0.000 1.472 258 I CB 0.002 37.865 38.000 -0.229 0.000 1.094 258 I HN 0.363 nan 8.210 nan 0.000 0.454 259 I N 0.294 120.931 120.570 0.112 0.000 2.685 259 I HA 0.120 4.284 4.170 -0.009 0.000 0.251 259 I C 0.936 177.130 176.117 0.129 0.000 1.102 259 I CA 0.238 61.602 61.300 0.106 0.000 1.442 259 I CB -0.045 38.029 38.000 0.123 0.000 1.194 259 I HN 0.068 nan 8.210 nan 0.000 0.448 260 A N 1.673 124.579 122.820 0.143 0.000 2.332 260 A HA 0.504 4.818 4.320 -0.009 0.000 0.300 260 A C -2.053 175.622 177.584 0.152 0.000 1.153 260 A CA -1.143 50.974 52.037 0.134 0.000 0.764 260 A CB 0.461 19.511 19.000 0.083 0.000 1.174 260 A HN 0.017 nan 8.150 nan 0.000 0.467 261 P HA 0.154 nan 4.420 nan 0.000 0.241 261 P C 0.861 178.379 177.300 0.364 0.000 1.191 261 P CA 1.376 64.621 63.100 0.241 0.000 0.771 261 P CB 0.128 31.953 31.700 0.208 0.000 0.929 262 G N 0.419 109.442 108.800 0.372 0.000 2.795 262 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.664 262 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.664 262 G C -0.904 174.250 174.900 0.425 0.000 1.381 262 G CA -0.759 44.528 45.100 0.311 0.000 0.853 262 G HN 0.223 nan 8.290 nan 0.000 0.545 263 L N 0.299 121.664 121.223 0.237 0.000 2.319 263 L HA 0.380 4.715 4.340 -0.009 0.000 0.280 263 L C -0.190 176.952 176.870 0.454 0.000 1.099 263 L CA -0.760 54.229 54.840 0.248 0.000 0.828 263 L CB 0.663 42.770 42.059 0.079 0.000 1.150 263 L HN 0.444 nan 8.230 nan 0.000 0.442 264 Y N 2.962 123.385 120.300 0.206 0.000 2.383 264 Y HA 0.273 4.818 4.550 -0.009 0.000 0.344 264 Y C 0.246 176.343 175.900 0.329 0.000 0.986 264 Y CA -1.232 57.009 58.100 0.234 0.000 1.175 264 Y CB 0.648 39.205 38.460 0.162 0.000 1.152 264 Y HN 0.415 nan 8.280 nan 0.000 0.511 265 K N 3.733 124.354 120.400 0.369 0.000 2.258 265 K HA 0.272 4.587 4.320 -0.009 0.000 0.284 265 K C -0.180 176.582 176.600 0.270 0.000 1.051 265 K CA -0.618 55.829 56.287 0.266 0.000 0.923 265 K CB 1.060 33.637 32.500 0.129 0.000 1.046 265 K HN 0.460 nan 8.250 nan 0.000 0.474 266 K N 1.171 121.714 120.400 0.238 0.000 2.249 266 K HA 0.084 4.399 4.320 -0.009 0.000 0.280 266 K C 0.450 177.110 176.600 0.100 0.000 1.033 266 K CA -0.148 56.274 56.287 0.226 0.000 0.946 266 K CB 1.145 33.880 32.500 0.391 0.000 1.005 266 K HN 0.492 nan 8.250 nan 0.000 0.469 267 S N 2.092 117.704 115.700 -0.147 0.000 2.501 267 S HA 0.065 4.529 4.470 -0.009 0.000 0.220 267 S C -0.278 173.954 174.600 -0.613 0.000 0.997 267 S CA 0.300 58.157 58.200 -0.573 0.000 0.919 267 S CB 0.200 62.618 63.200 -1.303 0.000 0.778 267 S HN 0.508 nan 8.310 nan 0.000 0.523 268 W N 1.521 122.868 121.300 0.078 0.000 2.936 268 W HA 0.347 4.998 4.660 -0.014 0.000 0.338 268 W C -3.053 173.373 176.519 -0.155 0.000 1.121 268 W CA -2.553 54.719 57.345 -0.123 0.000 1.209 268 W CB 0.800 30.100 29.460 -0.267 0.000 1.420 268 W HN -0.197 nan 8.180 nan 0.000 0.516 269 P HA 0.059 nan 4.420 nan 0.000 0.238 269 P C -0.238 177.049 177.300 -0.022 0.000 1.794 269 P CA 0.513 63.383 63.100 -0.384 0.000 1.088 269 P CB 0.257 31.557 31.700 -0.666 0.000 1.923 270 S N 1.416 117.153 115.700 0.062 0.000 2.636 270 S HA 0.172 4.636 4.470 -0.009 0.000 0.266 270 S C -0.608 173.895 174.600 -0.163 0.000 1.147 270 S CA -0.854 57.240 58.200 -0.176 0.000 0.815 270 S CB 0.724 63.818 63.200 -0.177 0.000 1.119 270 S HN 0.362 nan 8.310 nan 0.000 0.470 271 C N 1.800 120.840 119.300 -0.433 0.000 2.611 271 C HA 0.240 4.695 4.460 -0.009 0.000 0.416 271 C C 1.671 176.530 174.990 -0.218 0.000 1.366 271 C CA 0.189 59.058 59.018 -0.248 0.000 1.761 271 C CB -1.451 26.145 27.740 -0.239 0.000 2.619 271 C HN 0.806 nan 8.230 nan 0.000 0.606 272 Y N 3.388 123.560 120.300 -0.214 0.000 2.384 272 Y HA -0.078 4.465 4.550 -0.011 0.000 0.289 272 Y C 2.379 178.220 175.900 -0.100 0.000 1.152 272 Y CA 2.000 59.868 58.100 -0.386 0.000 1.258 272 Y CB -0.386 38.030 38.460 -0.073 0.000 0.979 272 Y HN 0.852 nan 8.280 nan 0.000 0.549 273 A N -0.244 122.698 122.820 0.202 0.000 2.178 273 A HA -0.168 4.146 4.320 -0.009 0.000 0.218 273 A C 1.896 179.649 177.584 0.281 0.000 1.157 273 A CA 1.507 53.699 52.037 0.258 0.000 0.689 273 A CB -0.478 18.664 19.000 0.236 0.000 0.787 273 A HN 0.481 nan 8.150 nan 0.000 0.465 274 N N -0.841 117.981 118.700 0.204 0.000 2.463 274 N HA -0.039 4.695 4.740 -0.009 0.000 0.181 274 N C 1.141 176.793 175.510 0.236 0.000 1.078 274 N CA 0.696 53.867 53.050 0.202 0.000 0.902 274 N CB -0.305 38.273 38.487 0.150 0.000 0.970 274 N HN 0.752 nan 8.380 nan 0.000 0.451 275 H N 0.735 119.885 119.070 0.133 0.000 2.399 275 H HA 0.143 4.692 4.556 -0.011 0.000 0.300 275 H C 1.601 177.043 175.328 0.190 0.000 1.048 275 H CA 0.441 56.606 56.048 0.194 0.000 1.370 275 H CB 0.575 30.585 29.762 0.413 0.000 1.428 275 H HN 0.074 nan 8.280 nan 0.000 0.534 276 K N 0.444 121.040 120.400 0.327 0.000 2.032 276 K HA -0.109 4.205 4.320 -0.009 0.000 0.209 276 K C -0.778 175.847 176.600 0.040 0.000 1.048 276 K CA 1.407 57.803 56.287 0.183 0.000 0.927 276 K CB -0.906 31.676 32.500 0.136 0.000 0.712 276 K HN 0.216 nan 8.250 nan 0.000 0.441 277 P HA -0.195 nan 4.420 nan 0.000 0.216 277 P C 1.312 178.476 177.300 -0.225 0.000 1.157 277 P CA 1.348 64.363 63.100 -0.142 0.000 0.880 277 P CB 0.024 31.629 31.700 -0.159 0.000 0.791 278 L N -1.343 119.680 121.223 -0.333 0.000 2.056 278 L HA -0.160 4.174 4.340 -0.009 0.000 0.207 278 L C 2.533 179.151 176.870 -0.420 0.000 1.078 278 L CA 1.591 56.033 54.840 -0.663 0.000 0.749 278 L CB -1.205 40.150 42.059 -1.174 0.000 0.901 278 L HN -0.062 nan 8.230 nan 0.000 0.433 279 A N 0.266 123.050 122.820 -0.060 0.000 1.908 279 A HA -0.166 4.148 4.320 -0.009 0.000 0.218 279 A C 2.395 180.061 177.584 0.137 0.000 1.181 279 A CA 1.879 54.075 52.037 0.265 0.000 0.627 279 A CB -1.359 17.850 19.000 0.348 0.000 0.818 279 A HN 0.455 nan 8.150 nan 0.000 0.445 280 G N -0.214 108.606 108.800 0.032 0.000 2.421 280 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.216 280 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.216 280 G C 1.507 176.393 174.900 -0.025 0.000 1.171 280 G CA 1.261 46.369 45.100 0.013 0.000 0.775 280 G HN 0.528 nan 8.290 nan 0.000 0.543 281 L N -0.271 120.859 121.223 -0.154 0.000 2.017 281 L HA 0.101 4.435 4.340 -0.009 0.000 0.208 281 L C 2.548 179.348 176.870 -0.118 0.000 1.073 281 L CA 1.632 56.344 54.840 -0.215 0.000 0.745 281 L CB -0.726 41.082 42.059 -0.419 0.000 0.894 281 L HN 0.167 nan 8.230 nan 0.000 0.432 282 F N 0.233 120.189 119.950 0.010 0.000 2.171 282 F HA -0.129 4.391 4.527 -0.012 0.000 0.300 282 F C 2.562 178.405 175.800 0.071 0.000 1.090 282 F CA 1.045 59.075 58.000 0.050 0.000 1.293 282 F CB -1.582 37.475 39.000 0.096 0.000 1.013 282 F HN 0.223 nan 8.300 nan 0.000 0.486 283 A N 0.197 123.162 122.820 0.240 0.000 1.902 283 A HA -0.124 4.191 4.320 -0.009 0.000 0.217 283 A C 2.323 180.006 177.584 0.165 0.000 1.181 283 A CA 1.518 53.661 52.037 0.177 0.000 0.623 283 A CB -1.023 18.063 19.000 0.144 0.000 0.818 283 A HN 0.364 nan 8.150 nan 0.000 0.443 284 I N -0.824 119.833 120.570 0.146 0.000 2.252 284 I HA -0.286 3.878 4.170 -0.009 0.000 0.245 284 I C 2.712 178.946 176.117 0.196 0.000 1.102 284 I CA 1.451 62.857 61.300 0.175 0.000 1.385 284 I CB -0.284 37.743 38.000 0.046 0.000 1.064 284 I HN 0.344 nan 8.210 nan 0.000 0.414 285 M N 0.071 119.758 119.600 0.145 0.000 2.108 285 M HA -0.244 4.230 4.480 -0.009 0.000 0.261 285 M C 2.329 178.722 176.300 0.155 0.000 1.066 285 M CA 1.732 57.120 55.300 0.147 0.000 1.107 285 M CB -0.360 32.338 32.600 0.164 0.000 1.356 285 M HN 0.002 nan 8.290 nan 0.000 0.406 286 K N 0.839 121.332 120.400 0.156 0.000 2.025 286 K HA -0.112 4.202 4.320 -0.009 0.000 0.207 286 K C 1.575 178.228 176.600 0.087 0.000 1.049 286 K CA 1.618 57.974 56.287 0.114 0.000 0.933 286 K CB -0.131 32.435 32.500 0.111 0.000 0.714 286 K HN 0.341 nan 8.250 nan 0.000 0.438 287 E N -0.983 119.275 120.200 0.097 0.000 2.150 287 E HA -0.132 4.212 4.350 -0.009 0.000 0.193 287 E C 1.435 177.974 176.600 -0.101 0.000 0.985 287 E CA 0.892 57.293 56.400 0.002 0.000 0.814 287 E CB -0.016 29.685 29.700 0.003 0.000 0.752 287 E HN 0.465 nan 8.360 nan 0.000 0.466 288 H N -1.043 118.049 119.070 0.036 0.000 2.586 288 H HA 0.164 4.711 4.556 -0.015 0.000 0.273 288 H C 0.746 176.092 175.328 0.030 0.000 0.997 288 H CA 0.530 56.595 56.048 0.029 0.000 1.177 288 H CB 1.109 30.888 29.762 0.027 0.000 1.471 288 H HN 0.224 nan 8.280 nan 0.000 0.538 289 G N 1.922 110.795 108.800 0.123 0.000 2.350 289 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.298 289 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.298 289 G C -0.222 174.732 174.900 0.089 0.000 1.037 289 G CA 0.115 45.266 45.100 0.086 0.000 1.074 289 G HN 0.240 nan 8.290 nan 0.000 0.511 290 L N 0.557 121.840 121.223 0.101 0.000 2.329 290 L HA 0.752 5.086 4.340 -0.009 0.000 0.279 290 L C 0.997 177.910 176.870 0.073 0.000 1.014 290 L CA -0.499 54.388 54.840 0.079 0.000 0.814 290 L CB 2.098 44.200 42.059 0.071 0.000 1.257 290 L HN 0.417 nan 8.230 nan 0.000 0.424 291 T N -1.496 113.093 114.554 0.058 0.000 2.923 291 T HA 0.352 4.696 4.350 -0.009 0.000 0.281 291 T C 1.238 175.966 174.700 0.046 0.000 0.995 291 T CA -0.049 62.085 62.100 0.056 0.000 0.985 291 T CB 1.598 70.493 68.868 0.045 0.000 1.114 291 T HN 0.635 nan 8.240 nan 0.000 0.548 292 G N 0.094 108.920 108.800 0.042 0.000 2.448 292 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.219 292 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.219 292 G C 1.402 176.315 174.900 0.022 0.000 1.127 292 G CA 0.994 46.109 45.100 0.026 0.000 0.766 292 G HN 0.955 nan 8.290 nan 0.000 0.552 293 Q N -0.051 119.764 119.800 0.025 0.000 2.369 293 Q HA 0.006 4.341 4.340 -0.009 0.000 0.206 293 Q C 1.068 177.082 176.000 0.024 0.000 0.963 293 Q CA 1.266 57.083 55.803 0.022 0.000 0.894 293 Q CB 0.008 28.758 28.738 0.020 0.000 0.965 293 Q HN 0.258 nan 8.270 nan 0.000 0.475 294 D N 0.721 121.138 120.400 0.028 0.000 2.355 294 D HA 0.150 4.785 4.640 -0.009 0.000 0.218 294 D C 0.083 176.402 176.300 0.031 0.000 1.004 294 D CA 0.425 54.443 54.000 0.030 0.000 0.880 294 D CB 0.473 41.294 40.800 0.035 0.000 0.911 294 D HN 0.347 nan 8.370 nan 0.000 0.528 295 I N 1.111 121.698 120.570 0.030 0.000 2.389 295 I HA 0.021 4.185 4.170 -0.009 0.000 0.288 295 I C 1.302 177.442 176.117 0.040 0.000 0.999 295 I CA -0.311 61.011 61.300 0.036 0.000 1.129 295 I CB 2.016 40.027 38.000 0.019 0.000 1.288 295 I HN -0.229 nan 8.210 nan 0.000 0.444 296 S N 3.839 119.580 115.700 0.068 0.000 2.478 296 S HA 0.094 4.558 4.470 -0.009 0.000 0.222 296 S C 0.325 174.977 174.600 0.087 0.000 1.008 296 S CA 0.441 58.681 58.200 0.066 0.000 0.928 296 S CB -0.019 63.222 63.200 0.069 0.000 0.781 296 S HN 0.764 nan 8.310 nan 0.000 0.518 297 H N -1.252 117.779 119.070 -0.065 0.000 3.094 297 H HA 0.587 5.137 4.556 -0.011 0.000 0.335 297 H C -2.140 173.143 175.328 -0.075 0.000 1.254 297 H CA -0.511 55.430 56.048 -0.178 0.000 1.240 297 H CB 1.820 31.270 29.762 -0.519 0.000 1.936 297 H HN 0.048 nan 8.280 nan 0.000 0.536 298 V N 3.764 123.457 119.914 -0.369 0.000 2.525 298 V HA 0.297 4.411 4.120 -0.009 0.000 0.299 298 V C -0.898 175.152 176.094 -0.073 0.000 1.034 298 V CA -0.893 61.350 62.300 -0.095 0.000 0.863 298 V CB 1.759 33.514 31.823 -0.114 0.000 0.999 298 V HN 0.732 nan 8.190 nan 0.000 0.423 299 D N 3.534 124.053 120.400 0.198 0.000 2.198 299 D HA 0.519 5.153 4.640 -0.009 0.000 0.245 299 D C -0.590 175.878 176.300 0.280 0.000 1.079 299 D CA -0.139 54.046 54.000 0.307 0.000 0.854 299 D CB 2.627 43.669 40.800 0.403 0.000 1.148 299 D HN 0.259 nan 8.370 nan 0.000 0.456 300 V N 1.520 121.511 119.914 0.129 0.000 2.444 300 V HA 0.554 4.668 4.120 -0.009 0.000 0.294 300 V C 0.748 176.278 176.094 -0.940 0.000 1.022 300 V CA -0.867 61.255 62.300 -0.297 0.000 0.850 300 V CB 1.791 33.425 31.823 -0.315 0.000 0.992 300 V HN 0.604 nan 8.190 nan 0.000 0.426 301 G N 3.160 111.111 108.800 -1.415 0.000 2.425 301 G HA2 0.698 4.652 3.960 -0.009 0.000 0.302 301 G HA3 0.698 4.652 3.960 -0.009 0.000 0.302 301 G C -1.312 172.799 174.900 -1.315 0.000 1.159 301 G CA -0.238 43.736 45.100 -1.876 0.000 0.865 301 G HN 0.419 nan 8.290 nan 0.000 0.515 302 F N 0.203 119.855 119.950 -0.496 0.000 2.557 302 F HA 0.391 4.916 4.527 -0.004 0.000 0.316 302 F C 0.321 175.975 175.800 -0.244 0.000 1.141 302 F CA -0.699 57.128 58.000 -0.288 0.000 0.922 302 F CB 1.860 40.747 39.000 -0.187 0.000 1.194 302 F HN 0.198 nan 8.300 nan 0.000 0.443 303 L N 3.752 124.901 121.223 -0.124 0.000 2.476 303 L HA 0.324 4.658 4.340 -0.009 0.000 0.255 303 L C -2.096 174.804 176.870 0.050 0.000 1.218 303 L CA -1.755 52.989 54.840 -0.160 0.000 0.819 303 L CB 0.355 42.097 42.059 -0.529 0.000 1.119 303 L HN 0.325 nan 8.230 nan 0.000 0.485 304 P HA 0.035 nan 4.420 nan 0.000 0.265 304 P C 0.563 177.943 177.300 0.133 0.000 1.193 304 P CA 0.875 64.049 63.100 0.123 0.000 0.765 304 P CB 0.634 32.413 31.700 0.132 0.000 0.823 305 G N 1.301 110.146 108.800 0.075 0.000 2.199 305 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.254 305 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.254 305 G C 0.850 175.776 174.900 0.044 0.000 0.982 305 G CA 0.295 45.429 45.100 0.056 0.000 0.632 305 G HN 0.416 nan 8.290 nan 0.000 0.529 306 V N 0.400 120.351 119.914 0.063 0.000 2.685 306 V HA 0.148 4.262 4.120 -0.009 0.000 0.244 306 V C 2.217 178.311 176.094 0.001 0.000 1.054 306 V CA 2.166 64.511 62.300 0.076 0.000 1.076 306 V CB 0.261 32.178 31.823 0.156 0.000 0.725 306 V HN 0.503 nan 8.190 nan 0.000 0.467 307 E N 0.575 120.688 120.200 -0.145 0.000 2.347 307 E HA -0.213 4.132 4.350 -0.009 0.000 0.196 307 E C 2.139 178.603 176.600 -0.227 0.000 1.008 307 E CA 0.564 56.673 56.400 -0.485 0.000 0.852 307 E CB 0.046 29.345 29.700 -0.669 0.000 0.783 307 E HN 0.533 nan 8.360 nan 0.000 0.505 308 K N 0.743 121.104 120.400 -0.066 0.000 2.052 308 K HA -0.165 4.150 4.320 -0.009 0.000 0.215 308 K C -0.808 175.785 176.600 -0.012 0.000 1.053 308 K CA 1.985 58.261 56.287 -0.018 0.000 0.934 308 K CB -0.563 31.996 32.500 0.098 0.000 0.717 308 K HN 0.217 nan 8.250 nan 0.000 0.450 309 P HA -0.069 nan 4.420 nan 0.000 0.233 309 P C 0.042 177.513 177.300 0.286 0.000 1.167 309 P CA 0.796 64.063 63.100 0.280 0.000 0.770 309 P CB -0.013 32.095 31.700 0.681 0.000 0.837 310 L N 0.917 122.204 121.223 0.106 0.000 2.391 310 L HA 0.172 4.507 4.340 -0.009 0.000 0.249 310 L C 1.766 178.599 176.870 -0.062 0.000 1.308 310 L CA -0.364 54.521 54.840 0.075 0.000 1.209 310 L CB -0.417 41.590 42.059 -0.087 0.000 1.401 310 L HN -0.115 nan 8.230 nan 0.000 0.416 311 L N 0.397 121.529 121.223 -0.151 0.000 2.275 311 L HA -0.090 4.244 4.340 -0.009 0.000 0.215 311 L C 0.042 176.544 176.870 -0.613 0.000 1.119 311 L CA 1.014 55.542 54.840 -0.520 0.000 0.790 311 L CB -0.442 41.073 42.059 -0.907 0.000 0.919 311 L HN 0.386 nan 8.230 nan 0.000 0.443 312 Y N -1.095 119.223 120.300 0.030 0.000 2.328 312 Y HA 0.326 4.870 4.550 -0.010 0.000 0.337 312 Y C 0.938 176.843 175.900 0.010 0.000 0.966 312 Y CA -0.488 57.623 58.100 0.018 0.000 1.136 312 Y CB 1.407 39.887 38.460 0.033 0.000 1.170 312 Y HN -0.114 nan 8.280 nan 0.000 0.470 313 M N 0.772 120.443 119.600 0.118 0.000 2.492 313 M HA 0.069 4.543 4.480 -0.009 0.000 0.255 313 M C -0.096 176.255 176.300 0.085 0.000 1.139 313 M CA 0.869 56.216 55.300 0.078 0.000 1.096 313 M CB 0.504 33.130 32.600 0.043 0.000 1.360 313 M HN 0.564 nan 8.290 nan 0.000 0.480 314 D N 1.395 121.860 120.400 0.108 0.000 2.861 314 D HA 0.206 4.840 4.640 -0.009 0.000 0.357 314 D C -2.437 173.907 176.300 0.074 0.000 1.250 314 D CA -1.900 52.146 54.000 0.077 0.000 0.802 314 D CB 0.808 41.644 40.800 0.060 0.000 1.141 314 D HN -0.007 nan 8.370 nan 0.000 0.489 315 P HA 0.134 nan 4.420 nan 0.000 0.268 315 P C 0.257 177.535 177.300 -0.037 0.000 1.205 315 P CA -0.227 62.863 63.100 -0.016 0.000 0.771 315 P CB 1.206 32.885 31.700 -0.035 0.000 0.858 316 R N 0.383 120.832 120.500 -0.085 0.000 2.476 316 R HA 0.176 4.511 4.340 -0.009 0.000 0.276 316 R C 0.670 176.927 176.300 -0.072 0.000 0.941 316 R CA 0.291 56.357 56.100 -0.057 0.000 1.088 316 R CB 0.385 30.661 30.300 -0.040 0.000 1.216 316 R HN 0.655 nan 8.270 nan 0.000 0.533 317 T N -4.452 110.034 114.554 -0.113 0.000 2.887 317 T HA 0.254 4.598 4.350 -0.009 0.000 0.292 317 T C 1.070 175.721 174.700 -0.081 0.000 1.087 317 T CA -0.492 61.551 62.100 -0.095 0.000 1.009 317 T CB 2.065 70.861 68.868 -0.120 0.000 1.203 317 T HN -0.213 nan 8.240 nan 0.000 0.518 318 T N 0.991 115.518 114.554 -0.044 0.000 2.720 318 T HA -0.092 4.252 4.350 -0.009 0.000 0.268 318 T C 1.572 176.231 174.700 -0.068 0.000 1.037 318 T CA 2.149 64.240 62.100 -0.015 0.000 1.144 318 T CB -0.409 68.462 68.868 0.006 0.000 0.864 318 T HN 0.771 nan 8.240 nan 0.000 0.444 319 E N 0.968 121.119 120.200 -0.082 0.000 2.072 319 E HA -0.042 4.303 4.350 -0.009 0.000 0.190 319 E C 2.291 178.858 176.600 -0.056 0.000 0.982 319 E CA 0.817 57.180 56.400 -0.062 0.000 0.803 319 E CB -0.140 29.523 29.700 -0.061 0.000 0.755 319 E HN 0.549 nan 8.360 nan 0.000 0.453 320 E N 0.493 120.553 120.200 -0.232 0.000 2.110 320 E HA -0.176 4.168 4.350 -0.009 0.000 0.193 320 E C 2.058 178.562 176.600 -0.160 0.000 0.988 320 E CA 0.916 57.041 56.400 -0.459 0.000 0.804 320 E CB -0.177 29.036 29.700 -0.811 0.000 0.745 320 E HN 0.277 nan 8.360 nan 0.000 0.458 321 A N 1.773 124.483 122.820 -0.183 0.000 1.978 321 A HA -0.214 4.100 4.320 -0.009 0.000 0.220 321 A C 1.855 179.113 177.584 -0.543 0.000 1.170 321 A CA 1.284 53.180 52.037 -0.234 0.000 0.636 321 A CB -0.285 18.633 19.000 -0.136 0.000 0.810 321 A HN 0.076 nan 8.150 nan 0.000 0.448 322 K N -1.456 118.564 120.400 -0.633 0.000 2.365 322 K HA -0.024 4.290 4.320 -0.009 0.000 0.199 322 K C -0.228 175.767 176.600 -1.008 0.000 1.045 322 K CA 0.756 56.468 56.287 -0.959 0.000 0.962 322 K CB -0.125 31.865 32.500 -0.850 0.000 0.759 322 K HN 0.571 nan 8.250 nan 0.000 0.469 323 F N 0.585 120.470 119.950 -0.108 0.000 2.923 323 F HA 0.183 4.705 4.527 -0.009 0.000 0.314 323 F C 0.189 176.045 175.800 0.094 0.000 1.196 323 F CA -0.561 57.477 58.000 0.063 0.000 1.320 323 F CB 0.918 40.054 39.000 0.227 0.000 0.953 323 F HN -0.260 nan 8.300 nan 0.000 0.505 324 S N 0.517 116.240 115.700 0.039 0.000 2.776 324 S HA 0.297 4.762 4.470 -0.009 0.000 0.284 324 S C 0.654 175.266 174.600 0.019 0.000 1.160 324 S CA -0.540 57.699 58.200 0.065 0.000 1.051 324 S CB 0.534 63.780 63.200 0.076 0.000 1.037 324 S HN 0.285 nan 8.310 nan 0.000 0.485 325 I N 4.992 125.597 120.570 0.059 0.000 2.361 325 I HA -0.041 4.123 4.170 -0.009 0.000 0.251 325 I C 1.773 177.917 176.117 0.045 0.000 1.133 325 I CA 1.860 63.209 61.300 0.083 0.000 1.413 325 I CB -0.056 38.076 38.000 0.219 0.000 1.073 325 I HN 0.759 nan 8.210 nan 0.000 0.424 326 E N 0.770 120.997 120.200 0.045 0.000 2.051 326 E HA -0.169 4.176 4.350 -0.009 0.000 0.192 326 E C 2.282 178.903 176.600 0.035 0.000 0.991 326 E CA 1.600 58.017 56.400 0.027 0.000 0.799 326 E CB -0.643 29.078 29.700 0.035 0.000 0.748 326 E HN 0.594 nan 8.360 nan 0.000 0.449 327 A N 1.031 123.887 122.820 0.060 0.000 1.898 327 A HA -0.183 4.131 4.320 -0.009 0.000 0.216 327 A C 1.959 179.660 177.584 0.195 0.000 1.181 327 A CA 1.482 53.593 52.037 0.125 0.000 0.620 327 A CB -0.492 18.579 19.000 0.119 0.000 0.819 327 A HN 0.169 nan 8.150 nan 0.000 0.442 328 N N -0.038 118.745 118.700 0.137 0.000 2.080 328 N HA -0.108 4.626 4.740 -0.009 0.000 0.189 328 N C 1.654 177.152 175.510 -0.020 0.000 1.036 328 N CA 1.587 54.722 53.050 0.142 0.000 0.846 328 N CB -0.221 38.294 38.487 0.047 0.000 1.015 328 N HN 0.308 nan 8.380 nan 0.000 0.423 329 I N 1.233 121.762 120.570 -0.068 0.000 2.315 329 I HA -0.108 4.057 4.170 -0.009 0.000 0.248 329 I C 2.558 178.617 176.117 -0.097 0.000 1.117 329 I CA 0.822 62.038 61.300 -0.140 0.000 1.404 329 I CB -1.791 36.128 38.000 -0.134 0.000 1.071 329 I HN 0.096 nan 8.210 nan 0.000 0.419 330 G N 1.083 109.858 108.800 -0.042 0.000 2.514 330 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.217 330 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.217 330 G C 1.866 176.756 174.900 -0.017 0.000 1.198 330 G CA 1.336 46.423 45.100 -0.022 0.000 0.780 330 G HN 0.485 nan 8.290 nan 0.000 0.565 331 A N 1.085 123.901 122.820 -0.007 0.000 1.902 331 A HA 0.221 4.535 4.320 -0.009 0.000 0.217 331 A C 2.854 180.426 177.584 -0.019 0.000 1.181 331 A CA 2.456 54.471 52.037 -0.037 0.000 0.623 331 A CB -0.881 18.047 19.000 -0.121 0.000 0.818 331 A HN 0.940 nan 8.150 nan 0.000 0.443 332 A N -0.133 122.669 122.820 -0.031 0.000 1.883 332 A HA -0.119 4.196 4.320 -0.009 0.000 0.217 332 A C 2.201 179.814 177.584 0.048 0.000 1.186 332 A CA 1.649 53.701 52.037 0.026 0.000 0.624 332 A CB -0.687 18.133 19.000 -0.300 0.000 0.822 332 A HN 0.490 nan 8.150 nan 0.000 0.444 333 L N -1.341 119.866 121.223 -0.026 0.000 2.017 333 L HA -0.185 4.150 4.340 -0.009 0.000 0.208 333 L C 2.613 179.495 176.870 0.021 0.000 1.073 333 L CA 1.422 56.257 54.840 -0.007 0.000 0.745 333 L CB -0.549 41.489 42.059 -0.034 0.000 0.894 333 L HN 0.488 nan 8.230 nan 0.000 0.432 334 L N -0.500 120.732 121.223 0.014 0.000 2.044 334 L HA -0.153 4.182 4.340 -0.009 0.000 0.205 334 L C 1.764 178.652 176.870 0.029 0.000 1.075 334 L CA 1.964 56.815 54.840 0.018 0.000 0.747 334 L CB -0.476 41.590 42.059 0.012 0.000 0.903 334 L HN 0.219 nan 8.230 nan 0.000 0.435 335 D N -1.260 119.162 120.400 0.036 0.000 2.389 335 D HA 0.213 4.848 4.640 -0.009 0.000 0.206 335 D C 1.546 177.879 176.300 0.055 0.000 1.055 335 D CA 0.894 54.916 54.000 0.037 0.000 0.856 335 D CB 0.556 41.367 40.800 0.019 0.000 0.957 335 D HN 0.450 nan 8.370 nan 0.000 0.509 336 G N 1.995 110.859 108.800 0.107 0.000 2.143 336 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.249 336 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.249 336 G C 0.090 175.075 174.900 0.141 0.000 0.981 336 G CA 0.743 45.938 45.100 0.158 0.000 0.665 336 G HN 0.511 nan 8.290 nan 0.000 0.528 337 E N -2.166 118.122 120.200 0.147 0.000 2.416 337 E HA 0.653 4.998 4.350 -0.009 0.000 0.280 337 E C -1.416 175.269 176.600 0.142 0.000 1.055 337 E CA -1.199 55.221 56.400 0.034 0.000 0.825 337 E CB 1.671 31.332 29.700 -0.066 0.000 1.312 337 E HN 0.463 nan 8.360 nan 0.000 0.452 338 V N 1.529 121.552 119.914 0.181 0.000 2.487 338 V HA 0.651 4.766 4.120 -0.009 0.000 0.298 338 V C -0.426 175.712 176.094 0.073 0.000 1.028 338 V CA -0.036 62.288 62.300 0.041 0.000 0.860 338 V CB 1.350 33.164 31.823 -0.014 0.000 0.991 338 V HN 0.850 nan 8.190 nan 0.000 0.427 339 S N 4.171 119.778 115.700 -0.154 0.000 2.740 339 S HA 0.623 5.087 4.470 -0.009 0.000 0.300 339 S C 0.662 175.099 174.600 -0.271 0.000 1.147 339 S CA -0.840 57.268 58.200 -0.152 0.000 0.871 339 S CB 1.436 64.552 63.200 -0.141 0.000 1.173 339 S HN 0.374 nan 8.310 nan 0.000 0.510 340 L N 0.443 121.541 121.223 -0.208 0.000 2.127 340 L HA -0.061 4.274 4.340 -0.009 0.000 0.211 340 L C 2.780 179.511 176.870 -0.231 0.000 1.089 340 L CA 1.755 56.480 54.840 -0.192 0.000 0.757 340 L CB -0.754 41.256 42.059 -0.082 0.000 0.899 340 L HN 0.913 nan 8.230 nan 0.000 0.434 341 A N -1.417 121.218 122.820 -0.308 0.000 2.123 341 A HA -0.044 4.271 4.320 -0.009 0.000 0.214 341 A C 2.407 179.568 177.584 -0.705 0.000 1.152 341 A CA 0.967 52.711 52.037 -0.488 0.000 0.728 341 A CB -0.238 18.437 19.000 -0.543 0.000 0.814 341 A HN 0.319 nan 8.150 nan 0.000 0.464 342 S N -0.200 115.119 115.700 -0.635 0.000 2.383 342 S HA -0.129 4.336 4.470 -0.009 0.000 0.229 342 S C 0.918 175.141 174.600 -0.627 0.000 1.030 342 S CA 1.462 59.226 58.200 -0.728 0.000 1.002 342 S CB -0.403 62.148 63.200 -1.081 0.000 0.829 342 S HN 0.608 nan 8.310 nan 0.000 0.467 343 F N 1.335 121.208 119.950 -0.129 0.000 2.664 343 F HA 0.344 4.865 4.527 -0.011 0.000 0.303 343 F C 0.739 176.503 175.800 -0.061 0.000 1.092 343 F CA -1.054 56.895 58.000 -0.085 0.000 1.305 343 F CB -0.472 38.465 39.000 -0.107 0.000 1.054 343 F HN 0.046 nan 8.300 nan 0.000 0.565 344 E N 0.829 121.047 120.200 0.030 0.000 2.413 344 E HA -0.035 4.310 4.350 -0.009 0.000 0.263 344 E C 1.308 177.975 176.600 0.111 0.000 1.015 344 E CA -0.168 56.270 56.400 0.062 0.000 0.916 344 E CB 1.111 30.845 29.700 0.058 0.000 0.947 344 E HN 0.092 nan 8.360 nan 0.000 0.440 345 I N 3.267 123.880 120.570 0.072 0.000 2.264 345 I HA -0.277 3.887 4.170 -0.009 0.000 0.248 345 I C 1.468 177.615 176.117 0.049 0.000 1.111 345 I CA 1.736 63.066 61.300 0.050 0.000 1.382 345 I CB -0.102 37.906 38.000 0.013 0.000 1.060 345 I HN 0.496 nan 8.210 nan 0.000 0.418 346 E N -0.670 119.560 120.200 0.051 0.000 2.110 346 E HA -0.245 4.100 4.350 -0.009 0.000 0.193 346 E C 2.054 178.627 176.600 -0.045 0.000 0.988 346 E CA 1.851 58.245 56.400 -0.009 0.000 0.804 346 E CB -0.617 29.055 29.700 -0.046 0.000 0.745 346 E HN 0.625 nan 8.360 nan 0.000 0.458 347 H N -0.396 118.661 119.070 -0.022 0.000 2.363 347 H HA 0.029 4.580 4.556 -0.009 0.000 0.301 347 H C 1.809 177.126 175.328 -0.018 0.000 1.074 347 H CA 1.054 57.083 56.048 -0.031 0.000 1.354 347 H CB -0.189 29.536 29.762 -0.061 0.000 1.397 347 H HN 0.049 nan 8.280 nan 0.000 0.516 348 L N 0.812 122.113 121.223 0.129 0.000 2.079 348 L HA -0.172 4.163 4.340 -0.009 0.000 0.210 348 L C 1.002 177.901 176.870 0.048 0.000 1.081 348 L CA 1.836 56.731 54.840 0.092 0.000 0.752 348 L CB -0.343 41.773 42.059 0.095 0.000 0.896 348 L HN 0.210 nan 8.230 nan 0.000 0.433 349 D N -0.629 119.787 120.400 0.027 0.000 2.355 349 D HA -0.013 4.621 4.640 -0.009 0.000 0.218 349 D C 0.596 176.891 176.300 -0.008 0.000 1.004 349 D CA 0.221 54.224 54.000 0.004 0.000 0.880 349 D CB -0.100 40.697 40.800 -0.006 0.000 0.911 349 D HN 0.324 nan 8.370 nan 0.000 0.528 350 R N 1.201 121.692 120.500 -0.015 0.000 2.504 350 R HA -0.013 4.321 4.340 -0.009 0.000 0.291 350 R C -1.466 174.827 176.300 -0.011 0.000 0.974 350 R CA -0.743 55.341 56.100 -0.027 0.000 1.077 350 R CB 0.292 30.572 30.300 -0.034 0.000 0.926 350 R HN -0.018 nan 8.270 nan 0.000 0.407 351 P HA -0.248 nan 4.420 nan 0.000 0.216 351 P C 0.830 178.129 177.300 -0.003 0.000 1.150 351 P CA 1.641 64.737 63.100 -0.007 0.000 0.843 351 P CB 0.199 31.894 31.700 -0.009 0.000 0.787 352 A N -1.332 121.485 122.820 -0.005 0.000 1.969 352 A HA -0.165 4.150 4.320 -0.009 0.000 0.218 352 A C 2.166 179.752 177.584 0.004 0.000 1.169 352 A CA 1.777 53.813 52.037 -0.001 0.000 0.635 352 A CB -1.246 17.753 19.000 -0.003 0.000 0.810 352 A HN 0.126 nan 8.150 nan 0.000 0.445 353 M N -0.431 119.173 119.600 0.007 0.000 2.132 353 M HA -0.042 4.432 4.480 -0.009 0.000 0.263 353 M C 1.884 178.194 176.300 0.016 0.000 1.065 353 M CA 1.458 56.767 55.300 0.016 0.000 1.122 353 M CB -0.375 32.241 32.600 0.027 0.000 1.365 353 M HN 0.220 nan 8.290 nan 0.000 0.411 354 R N 0.352 120.860 120.500 0.014 0.000 2.096 354 R HA 0.017 4.351 4.340 -0.009 0.000 0.235 354 R C 2.215 178.522 176.300 0.011 0.000 1.127 354 R CA 1.502 57.611 56.100 0.014 0.000 0.968 354 R CB -1.597 28.710 30.300 0.011 0.000 0.861 354 R HN 0.574 nan 8.270 nan 0.000 0.440 355 A N 1.021 123.845 122.820 0.007 0.000 1.898 355 A HA -0.011 4.304 4.320 -0.009 0.000 0.216 355 A C 2.361 179.946 177.584 0.002 0.000 1.181 355 A CA 1.630 53.671 52.037 0.006 0.000 0.620 355 A CB -0.498 18.504 19.000 0.005 0.000 0.819 355 A HN 0.318 nan 8.150 nan 0.000 0.442 356 A N -0.505 122.315 122.820 -0.001 0.000 1.969 356 A HA -0.080 4.235 4.320 -0.009 0.000 0.218 356 A C 2.203 179.774 177.584 -0.022 0.000 1.169 356 A CA 1.687 53.717 52.037 -0.011 0.000 0.635 356 A CB -0.546 18.449 19.000 -0.008 0.000 0.810 356 A HN 0.537 nan 8.150 nan 0.000 0.445 357 M N -0.805 118.790 119.600 -0.007 0.000 2.229 357 M HA -0.121 4.353 4.480 -0.009 0.000 0.264 357 M C 1.848 178.139 176.300 -0.016 0.000 1.063 357 M CA 1.415 56.711 55.300 -0.006 0.000 1.114 357 M CB -0.290 32.320 32.600 0.017 0.000 1.387 357 M HN 0.257 nan 8.290 nan 0.000 0.420 358 K N 0.464 120.861 120.400 -0.006 0.000 2.360 358 K HA -0.100 4.214 4.320 -0.009 0.000 0.201 358 K C 1.460 178.054 176.600 -0.010 0.000 1.046 358 K CA 0.845 57.135 56.287 0.005 0.000 0.945 358 K CB -0.014 32.497 32.500 0.018 0.000 0.750 358 K HN 0.326 nan 8.250 nan 0.000 0.464 359 K N 0.431 120.791 120.400 -0.067 0.000 2.487 359 K HA 0.038 4.353 4.320 -0.009 0.000 0.192 359 K C -0.165 176.111 176.600 -0.542 0.000 1.027 359 K CA 0.264 56.443 56.287 -0.181 0.000 1.054 359 K CB 0.514 32.938 32.500 -0.127 0.000 0.824 359 K HN -0.096 nan 8.250 nan 0.000 0.510 360 V N 1.239 120.968 119.914 -0.309 0.000 2.459 360 V HA 0.255 4.369 4.120 -0.009 0.000 0.295 360 V C -0.061 175.954 176.094 -0.132 0.000 1.029 360 V CA -0.670 61.467 62.300 -0.271 0.000 0.874 360 V CB 1.744 33.497 31.823 -0.117 0.000 0.985 360 V HN -0.004 nan 8.190 nan 0.000 0.438 361 T N 4.589 119.105 114.554 -0.063 0.000 2.906 361 T HA 0.609 4.953 4.350 -0.009 0.000 0.295 361 T C -0.456 174.359 174.700 0.192 0.000 1.061 361 T CA -0.793 61.382 62.100 0.125 0.000 1.000 361 T CB 1.886 70.923 68.868 0.282 0.000 1.103 361 T HN 0.606 nan 8.240 nan 0.000 0.486 362 R N 0.972 121.612 120.500 0.233 0.000 2.732 362 R HA 0.826 5.160 4.340 -0.009 0.000 0.278 362 R C -1.077 175.437 176.300 0.357 0.000 0.976 362 R CA -0.827 55.452 56.100 0.297 0.000 0.963 362 R CB 1.367 31.840 30.300 0.290 0.000 1.150 362 R HN 0.677 nan 8.270 nan 0.000 0.478 363 F N -1.970 118.096 119.950 0.193 0.000 2.668 363 F HA 0.453 4.971 4.527 -0.015 0.000 0.309 363 F C -1.466 174.427 175.800 0.155 0.000 1.117 363 F CA -1.442 56.638 58.000 0.132 0.000 0.951 363 F CB 1.337 40.382 39.000 0.076 0.000 1.323 363 F HN 0.201 nan 8.300 nan 0.000 0.451 364 D N 2.850 123.417 120.400 0.278 0.000 2.225 364 D HA 0.406 5.041 4.640 -0.009 0.000 0.248 364 D C -0.497 175.920 176.300 0.196 0.000 1.096 364 D CA 0.124 54.219 54.000 0.158 0.000 0.863 364 D CB 1.818 42.704 40.800 0.142 0.000 1.156 364 D HN 0.563 nan 8.370 nan 0.000 0.450 365 M N 3.422 123.053 119.600 0.053 0.000 2.209 365 M HA 0.305 4.779 4.480 -0.009 0.000 0.355 365 M C -2.224 174.111 176.300 0.058 0.000 1.171 365 M CA -1.764 53.578 55.300 0.070 0.000 1.069 365 M CB 1.768 34.324 32.600 -0.073 0.000 1.622 365 M HN 0.031 nan 8.290 nan 0.000 0.459 366 P HA 0.229 nan 4.420 nan 0.000 0.275 366 P C -0.945 176.418 177.300 0.105 0.000 1.227 366 P CA -0.184 62.972 63.100 0.094 0.000 0.781 366 P CB 1.416 33.174 31.700 0.097 0.000 0.906 367 S N 0.816 116.591 115.700 0.124 0.000 2.567 367 S HA 0.192 4.657 4.470 -0.009 0.000 0.270 367 S C 0.156 174.844 174.600 0.148 0.000 1.152 367 S CA -0.550 57.757 58.200 0.178 0.000 0.835 367 S CB 1.057 64.443 63.200 0.309 0.000 1.115 367 S HN 0.299 nan 8.310 nan 0.000 0.459 368 E N 1.538 121.818 120.200 0.133 0.000 2.476 368 E HA 0.137 4.482 4.350 -0.009 0.000 0.191 368 E C 0.691 177.327 176.600 0.060 0.000 1.064 368 E CA 0.398 56.849 56.400 0.084 0.000 0.866 368 E CB 0.314 30.053 29.700 0.064 0.000 0.952 368 E HN 0.725 nan 8.360 nan 0.000 0.492 369 T N -1.938 112.665 114.554 0.082 0.000 2.887 369 T HA 0.537 4.881 4.350 -0.009 0.000 0.292 369 T C 0.183 174.848 174.700 -0.057 0.000 1.087 369 T CA -0.816 61.251 62.100 -0.055 0.000 1.009 369 T CB 2.247 70.994 68.868 -0.203 0.000 1.203 369 T HN -0.044 nan 8.240 nan 0.000 0.518 370 T N -0.642 113.779 114.554 -0.221 0.000 2.940 370 T HA 0.804 5.149 4.350 -0.009 0.000 0.288 370 T C -1.013 173.436 174.700 -0.419 0.000 1.033 370 T CA -0.642 61.391 62.100 -0.112 0.000 1.033 370 T CB 0.896 69.739 68.868 -0.043 0.000 1.079 370 T HN 0.541 nan 8.240 nan 0.000 0.496 371 F N -0.195 119.720 119.950 -0.059 0.000 2.849 371 F HA 0.798 5.322 4.527 -0.005 0.000 0.341 371 F C 0.552 176.290 175.800 -0.103 0.000 1.185 371 F CA -0.754 57.201 58.000 -0.075 0.000 1.007 371 F CB 1.704 40.653 39.000 -0.085 0.000 1.454 371 F HN 0.979 nan 8.300 nan 0.000 0.518 372 S N -1.217 114.555 115.700 0.119 0.000 2.720 372 S HA 0.551 5.016 4.470 -0.009 0.000 0.287 372 S C 0.467 175.086 174.600 0.032 0.000 1.168 372 S CA -0.246 57.940 58.200 -0.024 0.000 0.832 372 S CB 1.065 64.175 63.200 -0.150 0.000 1.166 372 S HN 0.929 nan 8.310 nan 0.000 0.493 373 G N 0.255 109.072 108.800 0.028 0.000 2.498 373 G HA2 0.003 3.958 3.960 -0.009 0.000 0.219 373 G HA3 0.003 3.958 3.960 -0.009 0.000 0.219 373 G C 1.000 175.928 174.900 0.046 0.000 1.119 373 G CA 1.236 46.402 45.100 0.110 0.000 0.766 373 G HN 1.141 nan 8.290 nan 0.000 0.552 374 T N -1.947 112.545 114.554 -0.104 0.000 3.105 374 T HA 0.333 4.677 4.350 -0.009 0.000 0.253 374 T C 0.879 175.602 174.700 0.039 0.000 1.047 374 T CA 0.553 62.547 62.100 -0.177 0.000 0.944 374 T CB 0.301 68.908 68.868 -0.435 0.000 1.016 374 T HN 0.344 nan 8.240 nan 0.000 0.544 375 T N -2.803 111.793 114.554 0.070 0.000 2.693 375 T HA 0.731 5.076 4.350 -0.009 0.000 0.278 375 T C 0.851 175.659 174.700 0.180 0.000 0.994 375 T CA -0.162 62.031 62.100 0.155 0.000 1.033 375 T CB 1.244 70.206 68.868 0.156 0.000 1.342 375 T HN 0.923 nan 8.240 nan 0.000 0.538 376 G N 0.430 109.398 108.800 0.279 0.000 2.564 376 G HA2 0.074 4.028 3.960 -0.009 0.000 0.273 376 G HA3 0.074 4.028 3.960 -0.009 0.000 0.273 376 G C -0.627 174.293 174.900 0.034 0.000 1.242 376 G CA 0.884 45.991 45.100 0.012 0.000 0.951 376 G HN 2.041 nan 8.290 nan 0.000 0.564 377 Y N -3.349 116.823 120.300 -0.213 0.000 2.625 377 Y HA 0.804 5.363 4.550 0.014 0.000 0.338 377 Y C -0.183 175.620 175.900 -0.161 0.000 1.123 377 Y CA -0.689 57.334 58.100 -0.129 0.000 1.046 377 Y CB 1.007 39.401 38.460 -0.109 0.000 1.299 377 Y HN 0.720 nan 8.280 nan 0.000 0.464 378 T N 1.888 116.454 114.554 0.020 0.000 2.881 378 T HA 0.362 4.706 4.350 -0.009 0.000 0.290 378 T C -1.731 172.958 174.700 -0.018 0.000 1.000 378 T CA -0.747 61.283 62.100 -0.117 0.000 0.978 378 T CB 1.287 70.075 68.868 -0.133 0.000 0.997 378 T HN 0.549 nan 8.240 nan 0.000 0.443 379 D N 2.975 123.338 120.400 -0.061 0.000 2.217 379 D HA 0.563 5.197 4.640 -0.009 0.000 0.243 379 D C 0.063 176.390 176.300 0.045 0.000 1.054 379 D CA -0.332 53.708 54.000 0.067 0.000 0.838 379 D CB 1.520 42.450 40.800 0.218 0.000 1.162 379 D HN 0.577 nan 8.370 nan 0.000 0.472 380 I N -1.913 118.702 120.570 0.076 0.000 2.892 380 I HA 0.729 4.893 4.170 -0.009 0.000 0.306 380 I C -1.094 175.091 176.117 0.113 0.000 1.078 380 I CA -1.068 60.285 61.300 0.088 0.000 1.032 380 I CB 2.301 40.292 38.000 -0.015 0.000 1.229 380 I HN -0.054 nan 8.210 nan 0.000 0.435 381 V N 4.389 124.385 119.914 0.136 0.000 2.525 381 V HA 0.388 4.502 4.120 -0.009 0.000 0.299 381 V C -0.238 175.934 176.094 0.130 0.000 1.034 381 V CA -0.617 61.726 62.300 0.072 0.000 0.863 381 V CB 1.645 33.492 31.823 0.040 0.000 0.999 381 V HN 0.574 nan 8.190 nan 0.000 0.423 382 V N 4.693 124.629 119.914 0.036 0.000 2.370 382 V HA 0.422 4.536 4.120 -0.009 0.000 0.279 382 V C -0.104 176.019 176.094 0.049 0.000 1.029 382 V CA -0.510 61.831 62.300 0.069 0.000 0.870 382 V CB 1.060 32.867 31.823 -0.028 0.000 0.984 382 V HN 0.814 nan 8.190 nan 0.000 0.451 383 H N 3.308 122.382 119.070 0.007 0.000 2.488 383 H HA 0.525 5.077 4.556 -0.007 0.000 0.322 383 H C 0.218 175.547 175.328 0.000 0.000 1.078 383 H CA -0.335 55.721 56.048 0.012 0.000 1.260 383 H CB 1.995 31.791 29.762 0.058 0.000 1.425 383 H HN 0.756 nan 8.280 nan 0.000 0.471 384 T N -1.214 113.384 114.554 0.072 0.000 2.883 384 T HA 0.474 4.818 4.350 -0.009 0.000 0.284 384 T C 1.387 176.110 174.700 0.038 0.000 1.041 384 T CA -0.352 61.772 62.100 0.040 0.000 1.007 384 T CB 1.494 70.361 68.868 -0.001 0.000 1.220 384 T HN 0.497 nan 8.240 nan 0.000 0.552 385 A N 0.209 123.047 122.820 0.030 0.000 2.024 385 A HA -0.033 4.282 4.320 -0.009 0.000 0.220 385 A C 1.749 179.343 177.584 0.016 0.000 1.164 385 A CA 1.736 53.788 52.037 0.025 0.000 0.643 385 A CB -0.917 18.097 19.000 0.022 0.000 0.806 385 A HN 0.858 nan 8.150 nan 0.000 0.451 386 D N -1.690 118.716 120.400 0.010 0.000 2.327 386 D HA 0.338 4.972 4.640 -0.009 0.000 0.205 386 D C 1.164 177.458 176.300 -0.010 0.000 0.989 386 D CA 1.303 55.306 54.000 0.004 0.000 0.873 386 D CB 0.602 41.407 40.800 0.009 0.000 0.955 386 D HN 0.522 nan 8.370 nan 0.000 0.515 387 G N -0.177 108.610 108.800 -0.022 0.000 2.441 387 G HA2 0.151 4.106 3.960 -0.009 0.000 0.222 387 G HA3 0.151 4.106 3.960 -0.009 0.000 0.222 387 G C -1.547 173.290 174.900 -0.105 0.000 1.254 387 G CA -0.837 44.231 45.100 -0.053 0.000 0.959 387 G HN -0.033 nan 8.290 nan 0.000 0.474 388 K N -0.077 120.228 120.400 -0.157 0.000 2.378 388 K HA 0.655 4.970 4.320 -0.009 0.000 0.252 388 K C -1.096 175.394 176.600 -0.183 0.000 0.931 388 K CA -0.622 55.511 56.287 -0.257 0.000 0.794 388 K CB 2.660 34.925 32.500 -0.392 0.000 1.181 388 K HN 0.361 nan 8.250 nan 0.000 0.425 389 I N 2.698 123.158 120.570 -0.185 0.000 2.330 389 I HA 0.178 4.343 4.170 -0.009 0.000 0.289 389 I C -0.103 175.953 176.117 -0.102 0.000 1.001 389 I CA -0.495 60.710 61.300 -0.159 0.000 1.193 389 I CB 1.351 39.184 38.000 -0.278 0.000 1.345 389 I HN 0.437 nan 8.210 nan 0.000 0.461 390 E N 6.294 126.456 120.200 -0.063 0.000 2.242 390 E HA 0.644 4.988 4.350 -0.009 0.000 0.275 390 E C -0.518 176.084 176.600 0.005 0.000 1.002 390 E CA -0.913 55.471 56.400 -0.025 0.000 0.841 390 E CB 2.210 31.897 29.700 -0.022 0.000 1.109 390 E HN 0.398 nan 8.360 nan 0.000 0.394 391 R N 1.741 122.255 120.500 0.024 0.000 2.584 391 R HA 0.310 4.644 4.340 -0.009 0.000 0.276 391 R C -1.504 174.823 176.300 0.045 0.000 1.046 391 R CA -0.729 55.391 56.100 0.034 0.000 0.906 391 R CB 1.483 31.803 30.300 0.033 0.000 1.215 391 R HN 0.464 nan 8.270 nan 0.000 0.449 392 R N 4.567 125.093 120.500 0.045 0.000 2.295 392 R HA 0.424 4.758 4.340 -0.009 0.000 0.324 392 R C -1.064 175.270 176.300 0.057 0.000 0.968 392 R CA -0.555 55.580 56.100 0.058 0.000 0.837 392 R CB 0.809 31.130 30.300 0.034 0.000 1.133 392 R HN 0.527 nan 8.270 nan 0.000 0.450 393 I N 4.356 124.970 120.570 0.074 0.000 2.307 393 I HA 0.162 4.326 4.170 -0.009 0.000 0.289 393 I C 0.849 177.032 176.117 0.110 0.000 1.021 393 I CA -0.016 61.333 61.300 0.081 0.000 1.224 393 I CB 1.811 39.856 38.000 0.075 0.000 1.376 393 I HN 0.638 nan 8.210 nan 0.000 0.470 394 E N 4.152 124.407 120.200 0.092 0.000 2.307 394 E HA 0.234 4.578 4.350 -0.009 0.000 0.195 394 E C 0.524 177.190 176.600 0.110 0.000 0.975 394 E CA 0.192 56.653 56.400 0.101 0.000 0.878 394 E CB 0.515 30.241 29.700 0.042 0.000 0.845 394 E HN 0.634 nan 8.360 nan 0.000 0.488 395 A N 1.346 124.225 122.820 0.099 0.000 2.305 395 A HA 0.430 4.745 4.320 -0.009 0.000 0.322 395 A C -0.090 177.572 177.584 0.128 0.000 1.187 395 A CA -0.368 51.725 52.037 0.094 0.000 0.825 395 A CB 0.827 19.866 19.000 0.064 0.000 1.164 395 A HN -0.125 nan 8.150 nan 0.000 0.498 396 T N 4.928 119.560 114.554 0.130 0.000 2.794 396 T HA 0.405 4.750 4.350 -0.009 0.000 0.296 396 T C -2.538 172.281 174.700 0.197 0.000 0.949 396 T CA -0.572 61.649 62.100 0.202 0.000 1.101 396 T CB 0.534 69.523 68.868 0.202 0.000 0.905 396 T HN 0.402 nan 8.240 nan 0.000 0.516 397 P HA 0.235 nan 4.420 nan 0.000 0.262 397 P C 0.991 178.471 177.300 0.299 0.000 1.199 397 P CA 0.676 63.942 63.100 0.278 0.000 0.763 397 P CB 0.313 32.237 31.700 0.374 0.000 0.790 398 G N 2.051 110.902 108.800 0.086 0.000 2.238 398 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.217 398 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.217 398 G C 0.478 175.184 174.900 -0.322 0.000 0.996 398 G CA 0.197 45.322 45.100 0.042 0.000 0.632 398 G HN 0.741 nan 8.290 nan 0.000 0.503 399 S N 0.095 115.443 115.700 -0.588 0.000 2.626 399 S HA 0.604 5.068 4.470 -0.009 0.000 0.257 399 S C 1.654 176.005 174.600 -0.416 0.000 1.288 399 S CA 0.048 57.612 58.200 -1.061 0.000 0.980 399 S CB 0.903 63.684 63.200 -0.699 0.000 0.975 399 S HN 0.488 nan 8.310 nan 0.000 0.577 400 L N 0.118 121.183 121.223 -0.263 0.000 2.265 400 L HA -0.050 4.285 4.340 -0.009 0.000 0.215 400 L C 2.256 179.089 176.870 -0.061 0.000 1.117 400 L CA 1.225 56.010 54.840 -0.091 0.000 0.782 400 L CB -0.650 41.402 42.059 -0.012 0.000 0.914 400 L HN 0.689 nan 8.230 nan 0.000 0.441 401 E N -0.859 119.302 120.200 -0.066 0.000 2.435 401 E HA -0.087 4.257 4.350 -0.009 0.000 0.195 401 E C 0.189 176.775 176.600 -0.024 0.000 1.029 401 E CA 0.464 56.849 56.400 -0.024 0.000 0.865 401 E CB 0.171 29.873 29.700 0.003 0.000 0.833 401 E HN 0.136 nan 8.360 nan 0.000 0.510 402 D N -0.160 120.209 120.400 -0.051 0.000 3.118 402 D HA 0.102 4.736 4.640 -0.009 0.000 0.286 402 D C -2.786 173.477 176.300 -0.062 0.000 1.255 402 D CA -2.016 51.964 54.000 -0.034 0.000 0.748 402 D CB 0.548 41.355 40.800 0.012 0.000 1.332 402 D HN -0.136 nan 8.370 nan 0.000 0.575 403 P HA 0.185 nan 4.420 nan 0.000 0.274 403 P C 0.034 177.295 177.300 -0.066 0.000 1.231 403 P CA -0.579 62.481 63.100 -0.066 0.000 0.790 403 P CB 0.932 32.605 31.700 -0.045 0.000 0.951 404 M N 3.008 122.584 119.600 -0.040 0.000 2.143 404 M HA 0.115 4.589 4.480 -0.009 0.000 0.348 404 M C -0.021 176.287 176.300 0.013 0.000 1.375 404 M CA -0.272 55.009 55.300 -0.031 0.000 1.124 404 M CB -0.007 32.597 32.600 0.006 0.000 1.669 404 M HN 0.314 nan 8.290 nan 0.000 0.469 405 D N 3.168 123.588 120.400 0.034 0.000 2.451 405 D HA 0.160 4.794 4.640 -0.009 0.000 0.259 405 D C 0.280 176.641 176.300 0.102 0.000 1.201 405 D CA -0.380 53.662 54.000 0.070 0.000 1.028 405 D CB 0.491 41.337 40.800 0.077 0.000 1.095 405 D HN 0.489 nan 8.370 nan 0.000 0.539 406 D N -0.429 120.016 120.400 0.076 0.000 2.116 406 D HA -0.170 4.464 4.640 -0.009 0.000 0.193 406 D C 1.986 178.320 176.300 0.058 0.000 0.998 406 D CA 2.378 56.419 54.000 0.068 0.000 0.836 406 D CB -0.678 40.152 40.800 0.050 0.000 0.951 406 D HN 0.544 nan 8.370 nan 0.000 0.449 407 A N 0.163 123.007 122.820 0.041 0.000 1.902 407 A HA -0.216 4.098 4.320 -0.009 0.000 0.217 407 A C 1.904 179.396 177.584 -0.154 0.000 1.181 407 A CA 1.716 53.715 52.037 -0.063 0.000 0.623 407 A CB -0.853 18.092 19.000 -0.092 0.000 0.818 407 A HN 0.300 nan 8.150 nan 0.000 0.443 408 H N -1.324 117.729 119.070 -0.028 0.000 2.357 408 H HA -0.027 4.525 4.556 -0.007 0.000 0.301 408 H C 1.889 177.197 175.328 -0.034 0.000 1.082 408 H CA 1.493 57.515 56.048 -0.043 0.000 1.342 408 H CB -0.194 29.537 29.762 -0.053 0.000 1.389 408 H HN 0.394 nan 8.280 nan 0.000 0.511 409 L N 1.050 122.330 121.223 0.095 0.000 2.046 409 L HA -0.147 4.188 4.340 -0.009 0.000 0.208 409 L C 2.179 179.100 176.870 0.085 0.000 1.077 409 L CA 1.841 56.727 54.840 0.078 0.000 0.747 409 L CB -0.582 41.533 42.059 0.094 0.000 0.896 409 L HN 0.336 nan 8.230 nan 0.000 0.432 410 E N -0.835 119.387 120.200 0.038 0.000 2.110 410 E HA -0.305 4.040 4.350 -0.009 0.000 0.193 410 E C 2.306 178.831 176.600 -0.125 0.000 0.988 410 E CA 0.924 57.260 56.400 -0.107 0.000 0.804 410 E CB -0.049 29.520 29.700 -0.219 0.000 0.745 410 E HN 0.345 nan 8.360 nan 0.000 0.458 411 R N 1.446 121.880 120.500 -0.110 0.000 2.081 411 R HA -0.118 4.216 4.340 -0.009 0.000 0.235 411 R C 2.188 178.463 176.300 -0.041 0.000 1.131 411 R CA 1.938 57.973 56.100 -0.107 0.000 0.960 411 R CB -0.297 29.907 30.300 -0.159 0.000 0.856 411 R HN 0.043 nan 8.270 nan 0.000 0.436 412 K N -0.983 119.408 120.400 -0.015 0.000 2.063 412 K HA -0.187 4.128 4.320 -0.009 0.000 0.208 412 K C 1.935 178.538 176.600 0.004 0.000 1.048 412 K CA 1.706 57.981 56.287 -0.020 0.000 0.928 412 K CB -0.379 32.060 32.500 -0.101 0.000 0.713 412 K HN 0.207 nan 8.250 nan 0.000 0.442 413 F N 2.039 121.936 119.950 -0.089 0.000 2.069 413 F HA -0.219 4.302 4.527 -0.010 0.000 0.298 413 F C 2.327 178.066 175.800 -0.102 0.000 1.113 413 F CA 2.038 59.998 58.000 -0.067 0.000 1.214 413 F CB -0.258 38.739 39.000 -0.005 0.000 0.978 413 F HN -0.025 nan 8.300 nan 0.000 0.474 414 K N 0.150 120.594 120.400 0.073 0.000 2.020 414 K HA -0.251 4.063 4.320 -0.009 0.000 0.212 414 K C 1.810 178.359 176.600 -0.085 0.000 1.050 414 K CA 2.251 58.512 56.287 -0.044 0.000 0.929 414 K CB -0.422 32.030 32.500 -0.080 0.000 0.714 414 K HN 0.245 nan 8.250 nan 0.000 0.443 415 D N 0.213 120.588 120.400 -0.042 0.000 2.144 415 D HA -0.128 4.506 4.640 -0.009 0.000 0.199 415 D C 1.897 178.213 176.300 0.026 0.000 0.984 415 D CA 1.008 55.008 54.000 0.000 0.000 0.834 415 D CB -0.428 40.396 40.800 0.041 0.000 0.955 415 D HN 0.315 nan 8.370 nan 0.000 0.465 416 C N 0.396 119.692 119.300 -0.008 0.000 2.456 416 C HA -0.003 4.451 4.460 -0.009 0.000 0.279 416 C C 2.102 177.113 174.990 0.036 0.000 1.427 416 C CA 1.364 60.405 59.018 0.039 0.000 1.778 416 C CB -0.986 26.736 27.740 -0.029 0.000 1.842 416 C HN 0.456 nan 8.230 nan 0.000 0.531 417 T N -3.312 111.119 114.554 -0.206 0.000 3.145 417 T HA 0.384 4.728 4.350 -0.009 0.000 0.281 417 T C 1.298 175.679 174.700 -0.531 0.000 1.003 417 T CA 0.696 62.499 62.100 -0.496 0.000 0.901 417 T CB 0.021 68.480 68.868 -0.683 0.000 1.112 417 T HN 0.268 nan 8.240 nan 0.000 0.535 418 A N 1.782 124.487 122.820 -0.193 0.000 2.067 418 A HA 0.066 4.381 4.320 -0.009 0.000 0.219 418 A C 2.009 179.556 177.584 -0.062 0.000 1.158 418 A CA 0.918 52.892 52.037 -0.105 0.000 0.661 418 A CB -1.095 17.907 19.000 0.002 0.000 0.801 418 A HN 0.900 nan 8.150 nan 0.000 0.452 419 W N -1.236 120.046 121.300 -0.030 0.000 2.595 419 W HA 0.231 4.885 4.660 -0.010 0.000 0.257 419 W C 0.445 176.963 176.519 -0.002 0.000 1.267 419 W CA -0.343 56.996 57.345 -0.010 0.000 1.300 419 W CB -0.904 28.548 29.460 -0.013 0.000 1.120 419 W HN 0.110 nan 8.180 nan 0.000 0.618 420 M N 1.897 121.040 119.600 -0.762 0.000 2.232 420 M HA 0.178 4.652 4.480 -0.009 0.000 0.321 420 M C -1.663 174.498 176.300 -0.231 0.000 1.101 420 M CA -1.302 53.565 55.300 -0.721 0.000 1.181 420 M CB -0.275 31.807 32.600 -0.865 0.000 1.432 420 M HN -0.427 nan 8.290 nan 0.000 0.457 421 P HA -0.070 nan 4.420 nan 0.000 0.267 421 P C -0.784 176.520 177.300 0.008 0.000 1.201 421 P CA -0.123 62.978 63.100 0.001 0.000 0.775 421 P CB 0.202 31.913 31.700 0.018 0.000 0.854 422 F N 2.158 122.079 119.950 -0.048 0.000 2.593 422 F HA 0.217 4.738 4.527 -0.009 0.000 0.393 422 F C 1.564 177.337 175.800 -0.045 0.000 1.037 422 F CA 1.947 59.921 58.000 -0.045 0.000 1.195 422 F CB -0.460 38.525 39.000 -0.026 0.000 1.034 422 F HN 0.654 nan 8.300 nan 0.000 0.552 423 G N 4.098 112.427 108.800 -0.785 0.000 2.253 423 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.251 423 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.251 423 G C 1.093 175.830 174.900 -0.271 0.000 0.998 423 G CA 0.327 45.075 45.100 -0.586 0.000 0.621 423 G HN 0.570 nan 8.290 nan 0.000 0.524 424 E N 0.729 120.808 120.200 -0.202 0.000 2.152 424 E HA -0.029 4.316 4.350 -0.009 0.000 0.192 424 E C 2.554 179.086 176.600 -0.113 0.000 0.983 424 E CA 1.215 57.535 56.400 -0.134 0.000 0.818 424 E CB -0.330 29.294 29.700 -0.127 0.000 0.758 424 E HN 0.572 nan 8.360 nan 0.000 0.467 425 S N 0.375 115.985 115.700 -0.150 0.000 2.356 425 S HA -0.108 4.356 4.470 -0.009 0.000 0.223 425 S C 2.159 176.827 174.600 0.112 0.000 1.032 425 S CA 1.701 59.883 58.200 -0.030 0.000 1.005 425 S CB -0.461 62.669 63.200 -0.117 0.000 0.867 425 S HN 0.311 nan 8.310 nan 0.000 0.449 426 G N 1.623 110.406 108.800 -0.028 0.000 2.418 426 G HA2 -0.099 3.855 3.960 -0.009 0.000 0.217 426 G HA3 -0.099 3.855 3.960 -0.009 0.000 0.217 426 G C 1.490 176.402 174.900 0.019 0.000 1.158 426 G CA 0.966 46.051 45.100 -0.024 0.000 0.771 426 G HN 0.524 nan 8.290 nan 0.000 0.545 427 L N -0.369 120.841 121.223 -0.021 0.000 2.012 427 L HA -0.089 4.245 4.340 -0.009 0.000 0.210 427 L C 2.710 179.586 176.870 0.011 0.000 1.073 427 L CA 0.785 55.618 54.840 -0.012 0.000 0.748 427 L CB -0.477 41.564 42.059 -0.029 0.000 0.891 427 L HN 0.254 nan 8.230 nan 0.000 0.431 428 L N -0.653 120.596 121.223 0.043 0.000 2.017 428 L HA -0.224 4.110 4.340 -0.009 0.000 0.208 428 L C 2.379 179.266 176.870 0.028 0.000 1.073 428 L CA 1.625 56.504 54.840 0.066 0.000 0.745 428 L CB -0.768 41.367 42.059 0.126 0.000 0.894 428 L HN 0.077 nan 8.230 nan 0.000 0.432 429 F N 0.859 120.692 119.950 -0.196 0.000 2.087 429 F HA -0.307 4.214 4.527 -0.010 0.000 0.299 429 F C 2.166 177.786 175.800 -0.301 0.000 1.100 429 F CA 2.263 59.940 58.000 -0.538 0.000 1.226 429 F CB -0.419 38.191 39.000 -0.650 0.000 0.983 429 F HN 0.262 nan 8.300 nan 0.000 0.479 430 D N -0.351 120.002 120.400 -0.078 0.000 2.144 430 D HA -0.120 4.514 4.640 -0.009 0.000 0.200 430 D C 2.427 178.640 176.300 -0.144 0.000 0.978 430 D CA 1.043 54.969 54.000 -0.123 0.000 0.833 430 D CB -0.330 40.451 40.800 -0.031 0.000 0.961 430 D HN 0.361 nan 8.370 nan 0.000 0.470 431 R N 0.137 120.578 120.500 -0.098 0.000 2.092 431 R HA 0.007 4.341 4.340 -0.009 0.000 0.231 431 R C 2.541 178.789 176.300 -0.087 0.000 1.119 431 R CA 0.441 56.501 56.100 -0.066 0.000 0.970 431 R CB -0.355 29.933 30.300 -0.019 0.000 0.864 431 R HN 0.219 nan 8.270 nan 0.000 0.440 432 L N 0.405 121.541 121.223 -0.144 0.000 2.042 432 L HA -0.190 4.144 4.340 -0.009 0.000 0.210 432 L C 2.459 179.213 176.870 -0.194 0.000 1.076 432 L CA 1.526 56.280 54.840 -0.144 0.000 0.749 432 L CB -0.330 41.588 42.059 -0.234 0.000 0.893 432 L HN 0.125 nan 8.230 nan 0.000 0.432 433 R N -0.355 119.954 120.500 -0.318 0.000 2.237 433 R HA -0.097 4.237 4.340 -0.009 0.000 0.219 433 R C 2.445 178.658 176.300 -0.145 0.000 1.080 433 R CA 1.214 57.148 56.100 -0.277 0.000 0.995 433 R CB -0.357 29.721 30.300 -0.371 0.000 0.875 433 R HN 0.463 nan 8.270 nan 0.000 0.462 434 S N 0.796 116.429 115.700 -0.112 0.000 2.474 434 S HA -0.044 4.420 4.470 -0.009 0.000 0.235 434 S C 1.911 176.489 174.600 -0.036 0.000 0.997 434 S CA 0.594 58.755 58.200 -0.064 0.000 0.949 434 S CB -0.264 62.903 63.200 -0.054 0.000 0.766 434 S HN 0.254 nan 8.310 nan 0.000 0.517 435 L N 1.054 122.257 121.223 -0.033 0.000 2.127 435 L HA -0.088 4.247 4.340 -0.009 0.000 0.211 435 L C 2.824 179.732 176.870 0.062 0.000 1.089 435 L CA 1.514 56.354 54.840 0.000 0.000 0.757 435 L CB -1.292 40.761 42.059 -0.011 0.000 0.899 435 L HN 0.363 nan 8.230 nan 0.000 0.434 436 T N -0.222 114.348 114.554 0.027 0.000 2.915 436 T HA -0.076 4.269 4.350 -0.009 0.000 0.269 436 T C 1.590 176.395 174.700 0.174 0.000 1.071 436 T CA 1.180 63.314 62.100 0.057 0.000 1.132 436 T CB -0.080 68.777 68.868 -0.017 0.000 0.878 436 T HN 0.432 nan 8.240 nan 0.000 0.479 437 A N 0.748 123.611 122.820 0.072 0.000 2.337 437 A HA 0.306 4.620 4.320 -0.009 0.000 0.227 437 A C 0.778 178.311 177.584 -0.086 0.000 1.259 437 A CA 0.214 52.259 52.037 0.014 0.000 0.870 437 A CB -0.267 18.719 19.000 -0.022 0.000 0.927 437 A HN 0.356 nan 8.150 nan 0.000 0.497 438 D N -1.372 118.983 120.400 -0.075 0.000 2.870 438 D HA -0.177 4.458 4.640 -0.009 0.000 0.228 438 D C 0.243 176.470 176.300 -0.122 0.000 1.147 438 D CA 1.341 55.215 54.000 -0.210 0.000 0.757 438 D CB -1.483 38.947 40.800 -0.617 0.000 1.091 438 D HN 0.709 nan 8.370 nan 0.000 0.429 439 Q N -0.309 119.451 119.800 -0.067 0.000 2.443 439 Q HA 0.500 4.835 4.340 -0.009 0.000 0.232 439 Q C 0.824 176.795 176.000 -0.050 0.000 1.026 439 Q CA 0.404 56.174 55.803 -0.055 0.000 0.924 439 Q CB 0.741 29.455 28.738 -0.041 0.000 1.256 439 Q HN 0.297 nan 8.270 nan 0.000 0.519 440 G N 2.508 111.282 108.800 -0.043 0.000 2.365 440 G HA2 0.043 3.998 3.960 -0.009 0.000 0.249 440 G HA3 0.043 3.998 3.960 -0.009 0.000 0.249 440 G C 0.489 175.364 174.900 -0.041 0.000 1.288 440 G CA -0.275 44.802 45.100 -0.038 0.000 0.887 440 G HN 0.907 nan 8.290 nan 0.000 0.524 441 I N 1.561 122.089 120.570 -0.070 0.000 2.454 441 I HA -0.120 4.044 4.170 -0.009 0.000 0.254 441 I C 2.589 178.687 176.117 -0.032 0.000 1.156 441 I CA 1.191 62.416 61.300 -0.124 0.000 1.433 441 I CB 0.075 37.906 38.000 -0.281 0.000 1.082 441 I HN 0.664 nan 8.210 nan 0.000 0.432 442 K N 0.224 120.623 120.400 -0.001 0.000 2.280 442 K HA -0.201 4.114 4.320 -0.009 0.000 0.202 442 K C 1.882 178.520 176.600 0.062 0.000 1.047 442 K CA 1.839 58.154 56.287 0.046 0.000 0.942 442 K CB -0.158 32.359 32.500 0.028 0.000 0.739 442 K HN 0.541 nan 8.250 nan 0.000 0.457 443 T N -2.452 112.126 114.554 0.040 0.000 3.035 443 T HA -0.021 4.323 4.350 -0.009 0.000 0.268 443 T C 1.799 176.537 174.700 0.062 0.000 1.109 443 T CA 0.817 62.941 62.100 0.040 0.000 1.119 443 T CB -0.072 68.805 68.868 0.014 0.000 0.900 443 T HN -0.036 nan 8.240 nan 0.000 0.503 444 V N 0.792 120.767 119.914 0.101 0.000 2.283 444 V HA -0.064 4.050 4.120 -0.009 0.000 0.243 444 V C 1.051 177.223 176.094 0.129 0.000 1.039 444 V CA 1.086 63.465 62.300 0.132 0.000 1.016 444 V CB -0.882 31.087 31.823 0.242 0.000 0.650 444 V HN 0.563 nan 8.190 nan 0.000 0.449 445 Q N -1.139 118.773 119.800 0.187 0.000 2.454 445 Q HA -0.164 4.170 4.340 -0.009 0.000 0.341 445 Q C -2.184 173.852 176.000 0.061 0.000 1.437 445 Q CA 0.389 56.280 55.803 0.146 0.000 0.935 445 Q CB -1.940 26.862 28.738 0.107 0.000 1.164 445 Q HN 0.488 nan 8.270 nan 0.000 0.373 446 P HA 0.000 nan 4.420 nan 0.000 0.216 446 P CA 0.000 62.952 63.100 -0.247 0.000 0.800 446 P CB 0.000 31.143 31.700 -0.929 0.000 0.726